 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 24 2019 14:41:59) complex          
  
 executed on IFC18.0.1.163_CrayMP date 2021.07.18  00:19:15
 running on   64 total cores
 distrk:  each k-point on   64 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    8 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Mo 08Apr2002                  
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
 POTCAR:    PAW_PBE Ta 17Jan2003                  
 POTCAR:    PAW_PBE W 08Apr2002                   
 POTCAR:    PAW_PBE Mo 08Apr2002                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Nb_pv 08Apr2002               
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE Ta 17Jan2003                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE W 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9     7.619    50.793    0.42E-03    0.41E-03    0.13E-05
   2      9     7.619    50.018    0.41E-03    0.40E-03    0.12E-05
   0     10     7.619    52.066    0.34E-04    0.12E-04    0.20E-06
   0     10     7.619    24.514    0.20E-04    0.10E-04    0.18E-06
   1     10     7.619    16.033    0.82E-05    0.27E-04    0.17E-06
   1     10     7.619    11.179    0.71E-05    0.20E-04    0.15E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9     7.619     4.545    0.16E-04    0.29E-04    0.80E-07
   1      9     7.619     6.014    0.95E-04    0.11E-03    0.21E-06
   2      8     7.619   255.678    0.28E-03    0.25E-03    0.19E-06
   2      8     7.619   223.043    0.28E-03    0.25E-03    0.19E-06
   0      9     7.619    38.050    0.48E-04    0.37E-04    0.11E-06
   0      9     7.619    16.565    0.33E-04    0.30E-04    0.90E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 12.85
 optimisation between [QCUT,QGAM] = [  7.58, 15.29] = [ 16.10, 65.48] Ry 
 Optimized for a Real-space Cutoff    2.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9     7.582    37.817    0.41E-03    0.26E-03    0.15E-05
   2      9     7.582    34.015    0.38E-03    0.24E-03    0.14E-05
   0     10     7.582   103.837    0.21E-04    0.44E-05    0.22E-06
   0     10     7.582    59.728    0.15E-04    0.37E-05    0.20E-06
   1     10     7.582    13.958    0.24E-04    0.12E-04    0.14E-06
   1     10     7.582     8.441    0.17E-04    0.10E-04    0.12E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 13.61
 optimisation between [QCUT,QGAM] = [  7.62, 15.24] = [ 16.26, 65.03] Ry 
 Optimized for a Real-space Cutoff    2.07 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      8     7.619   105.510    0.41E-03    0.25E-03    0.52E-06
   2      8     7.619    91.557    0.41E-03    0.26E-03    0.52E-06
   0      9     7.619    84.709    0.23E-04    0.18E-04    0.17E-06
   0      9     7.619    49.163    0.19E-04    0.16E-04    0.16E-06
   1      9     7.619    15.765    0.26E-04    0.54E-04    0.11E-06
   1      9     7.619    10.638    0.25E-04    0.38E-04    0.92E-07
  PAW_PBE Mo 08Apr2002                  :
 energy of atom  1       EATOM= -217.5176
 kinetic energy error for atom=    0.0303 (will be added to EATOM!!)
  PAW_PBE Nb_pv 08Apr2002               :
 energy of atom  2       EATOM=-1043.3917
 kinetic energy error for atom=    0.0382 (will be added to EATOM!!)
  PAW_PBE Ta 17Jan2003                  :
 energy of atom  3       EATOM= -130.6506
 kinetic energy error for atom=    0.0210 (will be added to EATOM!!)
  PAW_PBE W 08Apr2002                   :
 energy of atom  4       EATOM= -204.6103
 kinetic energy error for atom=    0.0285 (will be added to EATOM!!)
 
 
 POSCAR: XYZ.99: Mo32Nb32Ta32W32                 
  positions in direct lattice
  velocities in cartesian coordinates
 
  Using predictor-coordinates on the file
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.617  0.650  0.104-  35 2.56  17 2.73 121 2.76  88 2.88  68 2.91 103 2.93  15 2.94  91 2.98
                            29 3.01 125 3.05  83 3.09 117 3.11  28 3.39
   2  0.868  0.882  0.373-  63 2.54  11 2.64  36 2.66  31 2.75  91 2.78  33 2.81  92 2.87  50 3.00
                           102 3.11  89 3.22  40 3.28  44 3.35
   3  0.379  0.119  0.625-  69 2.65 105 2.78 115 2.83  96 2.86  94 2.86  32 2.95  87 3.04 112 3.07
                            12 3.29  41 3.36 109 3.40  85 3.41  98 3.45  43 3.50
   4  0.002  0.492  0.257-  49 2.57  42 2.71  59 2.93  74 2.93 118 2.99  44 3.05  93 3.11 117 3.12
                            81 3.26   9 3.33  36 3.38  27 3.41  77 3.49  83 3.53
   5  0.989  0.256  0.016-  34 2.70  45 2.73  93 2.76  66 2.82 122 2.86  49 2.87  22 2.89   9 3.04
                            39 3.09  73 3.18   6 3.31  47 3.33  27 3.35  86 3.45
   6  0.967  0.005  0.017-  22 2.64  45 2.67  40 2.69  66 2.75 104 2.87  54 2.98  73 2.98  97 3.05
                           106 3.19   5 3.31  11 3.32  75 3.43 124 3.46
   7  0.985  0.738  0.761- 111 2.71  52 2.79  18 2.87  67 2.88 107 2.90  75 2.92  53 2.95 101 3.02
                           104 3.09 100 3.09 106 3.13  57 3.23 124 3.36  92 3.38
   8  0.609  0.370  0.125- 128 2.50  68 2.56  84 2.78  39 2.80  15 2.83  46 2.85  90 2.95 110 3.00
                            83 3.03  17 3.07  58 3.31  38 3.44
   9  0.991  0.239  0.247-  66 2.53  22 2.56 118 2.84 102 2.84 126 2.92   5 3.04  49 3.10  93 3.11
                            62 3.21  59 3.21  46 3.25  11 3.28   4 3.33  82 3.44
  10  0.388  0.379  0.381- 108 2.68  77 2.69 112 2.74  24 2.80  82 2.83  84 2.87 105 2.94  98 2.99
                            68 3.01  58 3.10  48 3.15  59 3.15  90 3.18  12 3.38
  11  0.001  0.989  0.267-  89 2.58   2 2.64  66 2.66 102 2.85 126 2.86  54 2.95  22 2.95  33 3.07
                            40 3.07  36 3.17  56 3.27   9 3.28   6 3.32  63 3.42
  12  0.369  0.122  0.374- 105 2.61  94 2.63  82 2.71  56 2.78  84 2.80 115 2.88  25 3.13 112 3.13
                            37 3.15 126 3.24  23 3.26   3 3.29  10 3.38
  13  0.397  0.886  0.882-  35 2.59 113 2.70  69 2.81  43 2.90  64 2.95  76 2.96  96 3.02  21 3.24
                            99 3.31  72 3.36  95 3.39  57 3.44  41 3.52
  14  0.501  0.744  0.489- 120 2.39  55 2.58  51 2.63  48 2.67  28 2.90  71 2.96 121 3.12  16 3.12
                            41 3.12  31 3.27  64 3.27  24 3.29  94 3.31
  15  0.491  0.498  0.998- 103 2.57 116 2.71  90 2.83   8 2.83   1 2.94  29 2.97  95 3.05  38 3.06
                            68 3.09 128 3.09  78 3.11 127 3.18  17 3.31  35 3.37
  16  0.619  0.900  0.625-  69 2.51  50 2.57  94 2.89 119 2.93  64 2.98  31 3.01  14 3.12 100 3.13
                           120 3.18  99 3.23  85 3.23  51 3.38  53 3.47
  17  0.742  0.519  0.003- 111 2.66  29 2.66 117 2.73   1 2.73  49 2.82  38 2.94   8 3.07 122 3.08
                            26 3.27 125 3.31  15 3.31  39 3.32  83 3.32
  18  0.870  0.622  0.616-  65 2.43  53 2.60  92 2.73  81 2.76  26 2.78 101 2.83   7 2.87  31 2.87
                            44 3.09  67 3.10  51 3.26 123 3.37
  19  0.231  0.755  0.490-  55 2.58  74 2.59  89 2.63  41 2.68  67 2.96  48 2.98  30 3.15 107 3.18
                            71 3.19  92 3.21 115 3.23  57 3.24
  20  0.643  0.366  0.630-  70 2.71 112 2.74  60 2.76  24 2.86  26 2.88  85 2.89  65 3.03  32 3.03
                           123 3.04 127 3.07  38 3.08  58 3.34  98 3.42
  21  0.399  0.875  0.129-  25 2.42 121 2.70  35 2.77  88 2.95 113 2.95  76 2.99  56 3.02  30 3.02
                            72 3.12  13 3.24 103 3.29  37 3.34  55 3.44  54 3.53
  22  0.869  0.125  0.146-   9 2.56   6 2.64  46 2.72  97 2.83   5 2.89  11 2.95  66 2.97  39 2.99
                            63 2.99 102 3.00  45 3.33 110 3.42  40 3.48
  23  0.616  0.133  0.398-  60 2.51 112 2.56  50 2.60  94 2.71  84 2.90  46 3.01  85 3.10  63 3.13
                            58 3.25  25 3.25 102 3.26  12 3.26 110 3.45
  24  0.517  0.494  0.506-  98 2.66  58 2.67  51 2.76  10 2.80  71 2.81  20 2.86  48 2.93  28 2.95
                           112 3.02 108 3.25 127 3.28  14 3.29  65 3.48
  25  0.505  0.986  0.232-  21 2.42  88 2.69 110 2.76  37 2.87 120 2.88  63 3.12  12 3.13 113 3.15
                           121 3.19  55 3.23  94 3.24  23 3.25  84 3.36  56 3.37
  26  0.758  0.506  0.754- 111 2.67  38 2.73  53 2.77  18 2.78 122 2.78  29 2.82  20 2.88 123 3.01
                           101 3.02  51 3.13  70 3.23 127 3.27  17 3.27  65 3.28
  27  0.010  0.510  0.997- 111 2.64  49 2.75  52 2.78  34 2.79  42 2.86 122 2.93  93 2.98  75 3.13
                           101 3.19  78 3.21 117 3.22   5 3.35   4 3.41
  28  0.632  0.621  0.360-  83 2.36  91 2.70 121 2.78  68 2.78  14 2.90  24 2.95  44 2.96  31 3.00
                            65 3.15  58 3.17 120 3.19  51 3.33  48 3.34   1 3.39
  29  0.630  0.629  0.876-  53 2.63  17 2.66 125 2.71 127 2.73  35 2.79  26 2.82  64 2.93  15 2.97
                             1 3.01  99 3.14 111 3.26  38 3.32  51 3.45
  30  0.264  0.737  0.253-  55 2.71  48 2.76  42 2.76  74 2.90 103 2.91  21 3.02  72 3.09 121 3.09
                            89 3.09  19 3.15  54 3.15  77 3.21  56 3.25
  31  0.750  0.762  0.497-  44 2.73  51 2.74   2 2.75 120 2.78  18 2.87 100 2.96  28 3.00  16 3.01
                            92 3.11  91 3.20  50 3.24  14 3.27  53 3.39  65 3.44
  32  0.492  0.254  0.764-  79 2.79  38 2.83 116 2.87  43 2.87  85 2.93   3 2.95  98 3.00  20 3.03
                           128 3.22  69 3.30 127 3.37 112 3.47
  33  0.992  0.001  0.500- 114 2.62 109 2.80 126 2.80   2 2.81 102 2.83  89 2.85 107 2.85 100 2.92
                            11 3.07  62 3.23  92 3.26 115 3.29 124 3.33  50 3.46
  34  0.104  0.360  0.880-   5 2.70  27 2.79  86 2.81  87 2.89 101 2.95 122 2.97  61 3.03  47 3.06
                            93 3.09  78 3.11  73 3.35 116 3.40  52 3.51  80 3.56
  35  0.500  0.755  0.988-   1 2.56  13 2.59 103 2.74  88 2.75  21 2.77  29 2.79  99 2.91  95 2.97
                            64 3.27  15 3.37 113 3.38 125 3.41  72 3.45 121 3.46
  36  0.975  0.749  0.263-   2 2.66  44 2.71  40 2.74 117 2.77  89 2.82  91 2.82  74 3.06  42 3.09
                            92 3.15  11 3.17  54 3.30   4 3.38
  37  0.371  0.128  0.134-  47 2.66  84 2.67  25 2.87  82 2.88  76 2.89 128 2.95  56 3.02 113 3.06
                           110 3.12  12 3.15  43 3.20  90 3.23  21 3.34
  38  0.638  0.377  0.864-  70 2.63  26 2.73  39 2.82  32 2.83 127 2.83  17 2.94 128 3.01  15 3.06
                            20 3.08 122 3.15  79 3.27  29 3.32   8 3.44
  39  0.754  0.266  0.008-  45 2.78   8 2.80  38 2.82 122 2.82  49 2.96  22 2.99 110 3.02  79 3.07
                             5 3.09  46 3.18  70 3.25  97 3.27 128 3.31  17 3.32
  40  0.867  0.860  0.123-   6 2.69  91 2.71  36 2.74 125 2.84  75 2.93  63 2.94 117 3.00  97 3.05
                            11 3.07  88 3.21   2 3.28 104 3.39  54 3.45  22 3.48
  41  0.344  0.865  0.620-  57 2.64 115 2.67  19 2.68  96 2.71  64 2.99  55 3.06  14 3.12  94 3.13
                            69 3.15 107 3.18   3 3.36  71 3.38  13 3.52
  42  0.129  0.613  0.148-   4 2.71  30 2.76  72 2.77  77 2.81  27 2.86  78 3.01  36 3.09  74 3.12
                            75 3.28  93 3.29 103 3.51  54 3.56
  43  0.390  0.107  0.891- 113 2.47  76 2.84  69 2.86  32 2.87  13 2.90 128 2.95  47 2.96  96 3.04
                            37 3.20  79 3.23   3 3.50 116 3.54
  44  0.857  0.626  0.380-  65 2.52  91 2.58  36 2.71  31 2.73  83 2.74  92 2.87  28 2.96  81 3.00
                             4 3.05  18 3.09 117 3.17   2 3.35  74 3.57
  45  0.873  0.135  0.892-   6 2.67  86 2.67   5 2.73  39 2.78  70 2.78 119 2.81  97 2.88 124 2.96
                            73 3.07 104 3.16  79 3.17 122 3.20  22 3.33
  46  0.744  0.254  0.250- 118 2.66  22 2.72 110 2.76  58 2.82   8 2.85 102 2.87  23 3.01  60 3.12
                            49 3.15  39 3.18   9 3.25  84 3.28  83 3.41
  47  0.241  0.226  0.013-  93 2.60  37 2.66  66 2.92  43 2.96 116 2.99  76 3.03  34 3.06  73 3.08
                            90 3.16   5 3.33  82 3.38 128 3.44
  48  0.379  0.619  0.384-  14 2.67 108 2.73  30 2.76  77 2.77 121 2.86  24 2.93  19 2.98  55 3.04
                            68 3.07  71 3.10  10 3.15  74 3.28  28 3.34
  49  0.879  0.410  0.128-   4 2.57  27 2.75  17 2.82   5 2.87  83 2.90  39 2.96 117 2.96   9 3.10
                            46 3.15 118 3.36 122 3.36  93 3.48
  50  0.729  0.008  0.504-  16 2.57  23 2.60 114 2.73  85 2.75 102 2.85 100 2.88   2 3.00 120 3.01
                            60 3.13  63 3.16  94 3.23  31 3.24 119 3.30  33 3.46
  51  0.622  0.643  0.613-  14 2.63  64 2.68  31 2.74  53 2.76  24 2.76 127 2.96  26 3.13  65 3.15
                            71 3.26  18 3.26  28 3.33  16 3.38  29 3.45
  52  0.131  0.626  0.868-  57 2.67  78 2.69  27 2.78  75 2.79   7 2.79  72 2.83 101 2.86  61 2.89
                            95 3.00  67 3.28 111 3.34 106 3.35  34 3.51
  53  0.761  0.717  0.752-  18 2.60  29 2.63 111 2.69  51 2.76  26 2.77 125 2.82  99 2.90   7 2.95
                           100 3.03 104 3.03  31 3.39  16 3.47  64 3.49
  54  0.130  0.883  0.117-  76 2.55  72 2.70  56 2.84  11 2.95   6 2.98  75 3.03 106 3.03  66 3.11
                            30 3.15  36 3.30  89 3.41  40 3.45  21 3.53  42 3.56
  55  0.370  0.851  0.389-  14 2.58  19 2.58  94 2.68  30 2.71 121 2.84  56 2.84 120 2.99 115 3.00
                            48 3.04  41 3.06  25 3.23  89 3.39  21 3.44
  56  0.250  0.983  0.267-  89 2.74  12 2.78  54 2.84  55 2.84 126 2.95  21 3.02  37 3.02  66 3.15
                           115 3.15  30 3.25  11 3.27  25 3.37  76 3.38  82 3.57
  57  0.230  0.746  0.737-  41 2.64  52 2.67 107 2.74  95 2.78  67 2.79 106 2.95  71 3.04   7 3.23
                            19 3.24  96 3.29  61 3.44  13 3.44  64 3.50
  58  0.624  0.379  0.376- 112 2.65  24 2.67  60 2.76  83 2.76  46 2.82  68 2.88  84 2.99  10 3.10
                            65 3.12 118 3.17  28 3.17  23 3.25   8 3.31  20 3.34
  59  0.147  0.374  0.378-  82 2.53  77 2.71 108 2.77 105 2.79   4 2.93  62 2.97  81 3.03  80 3.08
                            10 3.15   9 3.21  74 3.27 126 3.28  93 3.48
  60  0.742  0.246  0.488-  23 2.51 118 2.60  85 2.69 102 2.74  58 2.76  20 2.76 114 2.86 123 2.88
                           112 3.01  46 3.12  50 3.13  62 3.35  65 3.40  70 3.59
  61  0.235  0.484  0.735-  80 2.64  67 2.88  98 2.89  52 2.89  71 2.90 116 2.99  95 3.01  34 3.03
                           108 3.05  87 3.08 101 3.27  78 3.30  57 3.44
  62  0.998  0.247  0.491- 126 2.67 118 2.70 123 2.78 114 2.82  80 2.83 109 2.84 102 2.87  59 2.97
                             9 3.21  33 3.23  81 3.30  60 3.35 105 3.42  86 3.45
  63  0.740  0.979  0.265-   2 2.54 102 2.84  88 2.90 120 2.91  40 2.94  22 2.99  25 3.12  91 3.12
                            23 3.13  50 3.16 110 3.23  97 3.32  11 3.42
  64  0.497  0.745  0.738-  51 2.68  95 2.83  71 2.85  29 2.93  13 2.95  16 2.98  41 2.99  99 3.07
                           127 3.10  14 3.27  35 3.27  69 3.39  53 3.49  57 3.50
  65  0.783  0.501  0.505-  18 2.43  44 2.52 123 2.60 118 2.76  81 2.84  20 3.03  58 3.12  51 3.15
                            28 3.15  26 3.28  83 3.33  60 3.40  31 3.44  24 3.48
  66  0.095  0.116  0.140-   9 2.53  11 2.66   6 2.75   5 2.82  47 2.92  22 2.97  76 3.06  54 3.11
                            56 3.15  82 3.22 126 3.25  93 3.33  73 3.61
  67  0.106  0.619  0.620-  81 2.60 101 2.78  57 2.79  92 2.80  61 2.88   7 2.88  19 2.96  80 3.07
                            74 3.08  18 3.10 108 3.11  52 3.28 107 3.53  71 3.54
  68  0.513  0.502  0.232-   8 2.56  90 2.68 103 2.73  28 2.78  58 2.88  83 2.91   1 2.91  10 3.01
                            48 3.07  15 3.09 121 3.19  77 3.23  84 3.44
  69  0.502  0.004  0.736-  16 2.51   3 2.65  13 2.81  43 2.86  79 2.88  85 2.90  99 3.13  41 3.15
                            32 3.30 119 3.30  96 3.36 113 3.38  64 3.39  94 3.39
  70  0.763  0.260  0.760- 122 2.62  38 2.63  20 2.71 123 2.76  79 2.77  45 2.78  85 2.79  86 2.82
                           114 3.08 119 3.11  26 3.23  39 3.25  60 3.59
  71  0.376  0.609  0.620- 108 2.58 127 2.81  24 2.81  64 2.85  61 2.90  14 2.96  98 3.00  57 3.04
                            48 3.10  95 3.17  19 3.19  51 3.26  41 3.38  67 3.54
  72  0.239  0.738  0.019-  54 2.70  42 2.77 103 2.81  52 2.83 106 2.93  95 2.97  78 3.03  30 3.09
                            21 3.12  75 3.18  13 3.36  76 3.38  35 3.45
  73  0.104  0.105  0.865- 124 2.60  96 2.82  86 2.84 106 2.98   6 2.98  76 3.03  87 3.03  45 3.07
                            47 3.08   5 3.18 109 3.23  34 3.35  66 3.61
  74  0.129  0.623  0.386-  19 2.59  81 2.84  30 2.90   4 2.93  92 2.96 108 2.97  77 3.02  36 3.06
                            67 3.08  42 3.12  89 3.25  59 3.27  48 3.28  44 3.57
  75  0.999  0.748  0.982- 111 2.75 106 2.75  52 2.79   7 2.92  40 2.93  54 3.03  27 3.13 104 3.16
                           125 3.18  72 3.18 117 3.20  42 3.28   6 3.43
  76  0.247  0.996  0.010-  54 2.55 106 2.69  43 2.84  37 2.89  13 2.96  21 2.99  47 3.03  73 3.03
                            66 3.06  56 3.38  72 3.38  96 3.44
  77  0.268  0.491  0.258-  90 2.68  10 2.69  59 2.71  48 2.77  42 2.81  74 3.02  93 3.03 103 3.07
                            82 3.11  30 3.21  68 3.23 108 3.24   4 3.49  78 3.60
  78  0.254  0.510  0.985- 116 2.58  95 2.67  52 2.69 103 2.91  93 2.95  42 3.01  72 3.03  34 3.11
                            15 3.11  90 3.18  27 3.21  61 3.30  77 3.60
  79  0.634  0.128  0.861- 119 2.51  70 2.77 113 2.77  32 2.79  97 2.81  69 2.88  85 3.01  39 3.07
                           128 3.16  45 3.17  43 3.23  38 3.27  99 3.41
  80  0.112  0.386  0.610-  81 2.50  61 2.64  87 2.72  62 2.83 108 2.84 101 2.97  67 3.07  59 3.08
                           123 3.13 105 3.14  86 3.19 109 3.45  34 3.56
  81  0.999  0.498  0.505-  80 2.50  67 2.60  18 2.76 123 2.79  74 2.84  65 2.84  44 3.00  59 3.03
                           118 3.07   4 3.26 101 3.28  62 3.30  92 3.35 108 3.55
  82  0.252  0.255  0.268-  59 2.53  12 2.71  10 2.83 126 2.86  37 2.88  93 2.89  90 2.89 105 2.98
                            77 3.11  84 3.20  66 3.22  47 3.38   9 3.44  56 3.57
  83  0.733  0.514  0.256-  28 2.36 117 2.69  44 2.74  58 2.76  49 2.90  68 2.91  91 3.02   8 3.03
                             1 3.09 118 3.13  17 3.32  65 3.33  46 3.41   4 3.53
  84  0.494  0.241  0.249- 110 2.48  37 2.67  90 2.69   8 2.78  12 2.80  10 2.87  23 2.90  58 2.99
                           128 3.15  82 3.20  46 3.28 112 3.32  25 3.36  68 3.44
  85  0.637  0.145  0.633-  60 2.69 119 2.72  50 2.75  70 2.79 112 2.84  20 2.89  69 2.90  32 2.93
                            79 3.01  23 3.10 114 3.11  16 3.23   3 3.41  94 3.47
  86  0.978  0.242  0.754-  45 2.67 122 2.71 123 2.77  34 2.81  70 2.82  73 2.84 114 2.87 109 2.99
                            87 3.18  80 3.19 124 3.26   5 3.45  62 3.45 101 3.48
  87  0.218  0.250  0.726- 109 2.53  80 2.72  34 2.89  73 3.03   3 3.04  61 3.08 105 3.09  98 3.16
                            86 3.18 116 3.31  96 3.37
  88  0.623  0.869  0.113-  25 2.69  97 2.75  35 2.75 113 2.81   1 2.88  63 2.90 121 2.94  21 2.95
                           125 2.98  91 3.08  40 3.21  99 3.23
  89  0.113  0.870  0.376-  11 2.58  19 2.63  56 2.74  92 2.81  36 2.82  33 2.85 115 2.96  30 3.09
                             2 3.22  74 3.25 126 3.36  55 3.39  54 3.41
  90  0.384  0.374  0.138-  77 2.68  68 2.68  84 2.69 128 2.70  15 2.83  82 2.89   8 2.95  47 3.16
                            10 3.18  78 3.18  93 3.21  37 3.23 116 3.25 103 3.31
  91  0.760  0.742  0.254- 117 2.40  44 2.58  28 2.70  40 2.71   2 2.78  36 2.82   1 2.98  83 3.02
                            88 3.08  63 3.12 120 3.15  31 3.20 121 3.43
  92  0.986  0.753  0.504-  18 2.73  67 2.80  89 2.81   2 2.87  44 2.87  74 2.96 107 3.01  31 3.11
                           100 3.13  36 3.15  19 3.21  33 3.26  81 3.35   7 3.38
  93  0.141  0.364  0.113-  47 2.60   5 2.76  82 2.89  78 2.95  27 2.98  77 3.03  34 3.09   9 3.11
                             4 3.11  90 3.21  42 3.29  66 3.33  59 3.48  49 3.48
  94  0.484  0.995  0.478- 120 2.61  12 2.63  55 2.68  23 2.71   3 2.86  16 2.89  41 3.13 115 3.18
                            50 3.23  25 3.24  14 3.31  69 3.39  85 3.47
  95  0.360  0.632  0.860-  78 2.67  57 2.78  64 2.83 127 2.87  72 2.97  35 2.97  52 3.00  61 3.01
                            15 3.05  71 3.17 103 3.35 116 3.38  13 3.39
  96  0.247  0.996  0.747- 107 2.69  41 2.71 106 2.82  73 2.82   3 2.86 109 2.88  13 3.02  43 3.04
                           115 3.16  57 3.29  69 3.36  87 3.37  76 3.44 124 3.46
  97  0.735  0.017  0.015-  88 2.75 110 2.81  79 2.81  22 2.83 113 2.88  45 2.88 104 2.91  99 2.98
                            40 3.05   6 3.05  39 3.27  63 3.32 125 3.37 119 3.43
  98  0.383  0.381  0.609- 108 2.48  24 2.66 112 2.70  61 2.89 105 2.92  10 2.99  71 3.00  32 3.00
                           127 3.04  87 3.16  20 3.42   3 3.45
  99  0.648  0.868  0.867- 125 2.31 104 2.65 119 2.86  53 2.90  35 2.91  97 2.98 113 3.05  64 3.07
                            69 3.13  29 3.14  16 3.23  88 3.23  13 3.31  79 3.41
 100  0.857  0.897  0.643- 124 2.55 119 2.59  50 2.88  33 2.92 114 2.94 104 2.96  31 2.96  53 3.03
                             7 3.09  92 3.13  16 3.13 107 3.24
 101  0.988  0.507  0.755- 111 2.58 122 2.70  67 2.78  18 2.83  52 2.86  34 2.95  80 2.97 123 3.00
                            26 3.02   7 3.02  27 3.19  61 3.27  81 3.28  86 3.48
 102  0.863  0.119  0.374-  60 2.74  33 2.83   9 2.84  63 2.84  11 2.85  50 2.85  46 2.87  62 2.87
                            22 3.00 114 3.07 118 3.10   2 3.11  23 3.26 126 3.41
 103  0.394  0.625  0.113-  15 2.57  68 2.73  35 2.74 121 2.76  72 2.81  78 2.91  30 2.91   1 2.93
                            77 3.07  21 3.29  90 3.31  95 3.35  42 3.51
 104  0.848  0.897  0.868- 125 2.41 119 2.56 124 2.64  99 2.65   6 2.87  97 2.91 100 2.96  53 3.03
                             7 3.09  75 3.16  45 3.16  40 3.39
 105  0.259  0.236  0.495-  12 2.61 126 2.70   3 2.78  59 2.79 109 2.86  98 2.92  10 2.94  82 2.98
                            87 3.09 115 3.09  80 3.14 108 3.35 112 3.37  62 3.42
 106  0.130  0.881  0.886-  76 2.69  75 2.75  96 2.82  72 2.93  57 2.95  73 2.98 124 2.98  54 3.03
                           107 3.13   7 3.13   6 3.19  52 3.35
 107  0.104  0.887  0.649- 124 2.53  96 2.69  57 2.74  33 2.85   7 2.90 115 3.01  92 3.01 109 3.13
                           106 3.13  19 3.18  41 3.18 100 3.24  67 3.53
 108  0.269  0.491  0.505-  98 2.48  71 2.58  10 2.68  48 2.73  59 2.77  80 2.84  74 2.97  61 3.05
                            67 3.11  77 3.24  24 3.25 105 3.35  81 3.55
 109  0.120  0.123  0.620-  87 2.53 115 2.73  33 2.80  62 2.84 105 2.86  96 2.88  86 2.99 124 3.03
                           126 3.07 107 3.13  73 3.23 114 3.26   3 3.40  80 3.45
 110  0.608  0.141  0.135-  84 2.48 128 2.69  46 2.76  25 2.76 113 2.79  97 2.81   8 3.00  39 3.02
                            37 3.12  63 3.23  22 3.42  23 3.45
 111  0.878  0.609  0.882- 101 2.58  27 2.64  17 2.66  26 2.67  53 2.69   7 2.71  75 2.75 125 2.79
                           122 3.03  29 3.26  52 3.34 117 3.39
 112  0.514  0.264  0.501-  23 2.56  58 2.65  98 2.70  10 2.74  20 2.74  85 2.84  60 3.01  24 3.02
                             3 3.07  12 3.13  84 3.32 105 3.37  32 3.47
 113  0.516  0.012  0.994-  43 2.47  13 2.70  79 2.77 110 2.79  88 2.81  97 2.88  21 2.95  99 3.05
                            37 3.06  25 3.15 128 3.31  35 3.38  69 3.38
 114  0.871  0.118  0.608-  33 2.62  50 2.73 119 2.76  62 2.82  60 2.86  86 2.87 124 2.91 100 2.94
                           102 3.07  70 3.08  85 3.11 123 3.24 109 3.26
 115  0.243  0.000  0.506-  41 2.67 109 2.73 126 2.77   3 2.83  12 2.88  89 2.96  55 3.00 107 3.01
                           105 3.09  56 3.15  96 3.16  94 3.18  19 3.23  33 3.29
 116  0.363  0.376  0.891-  78 2.58  15 2.71 128 2.81  32 2.87  47 2.99  61 2.99 127 3.14  90 3.25
                            87 3.31  95 3.38  34 3.40  43 3.54
 117  0.851  0.633  0.138-  91 2.40  83 2.69  17 2.73  36 2.77  49 2.96  40 3.00   1 3.11   4 3.12
                           125 3.16  44 3.17  75 3.20  27 3.22 111 3.39
 118  0.865  0.356  0.377-  60 2.60  46 2.66  62 2.70  65 2.76   9 2.84   4 2.99  81 3.07 102 3.10
                            83 3.13 123 3.14  58 3.17  49 3.36
 119  0.753  0.023  0.754-  79 2.51 104 2.56 100 2.59  85 2.72 114 2.76  45 2.81  99 2.86  16 2.93
                           124 3.05  70 3.11  50 3.30  69 3.30  97 3.43
 120  0.598  0.860  0.387-  14 2.39  94 2.61 121 2.67  31 2.78  25 2.88  63 2.91  55 2.99  50 3.01
                            91 3.15  16 3.18  28 3.19
 121  0.499  0.744  0.251- 120 2.67  21 2.70   1 2.76 103 2.76  28 2.78  55 2.84  48 2.86  88 2.94
                            30 3.09  14 3.12  25 3.19  68 3.19  91 3.43  35 3.46
 122  0.878  0.378  0.873-  70 2.62 101 2.70  86 2.71  26 2.78  39 2.82   5 2.86  27 2.93  34 2.97
                           111 3.03  17 3.08  38 3.15  45 3.20  49 3.36 123 3.37
 123  0.875  0.365  0.616-  65 2.60  70 2.76  86 2.77  62 2.78  81 2.79  60 2.88 101 3.00  26 3.01
                            20 3.04  80 3.13 118 3.14 114 3.24  18 3.37 122 3.37
 124  0.983  0.994  0.754- 107 2.53 100 2.55  73 2.60 104 2.64 114 2.91  45 2.96 106 2.98 109 3.03
                           119 3.05  86 3.26  33 3.33   7 3.36   6 3.46  96 3.46
 125  0.758  0.767  0.961-  99 2.31 104 2.41  29 2.71 111 2.79  53 2.82  40 2.84  88 2.98   1 3.05
                           117 3.16  75 3.18  17 3.31  97 3.37  35 3.41
 126  0.123  0.125  0.386-  62 2.67 105 2.70 115 2.77  33 2.80  82 2.86  11 2.86   9 2.92  56 2.95
                           109 3.07  12 3.24  66 3.25  59 3.28  89 3.36 102 3.41
 127  0.508  0.510  0.756-  29 2.73  71 2.81  38 2.83  95 2.87  51 2.96  98 3.04  20 3.07  64 3.10
                           116 3.14  15 3.18  26 3.27  24 3.28  32 3.37
 128  0.501  0.263  0.010-   8 2.50 110 2.69  90 2.70 116 2.81  43 2.95  37 2.95  38 3.01  15 3.09
                            84 3.15  79 3.16  32 3.22 113 3.31  39 3.31  47 3.44
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    512
   number of dos      NEDOS =    301   number of ions     NIONS =    128
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 110592
   max r-space proj   IRMAX =   2439   max aug-charges    IRDMAX=   3537
   dimension x,y,z NGX =    48 NGY =   48 NGZ =   48
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=   96
   support grid    NGXF=    96 NGYF=   96 NGZF=   96
   ions per type =              32  32  32  32
   NGX,Y,Z   is equivalent  to a cutoff of   6.08,  6.08,  6.08 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  12.17, 12.17, 12.17 a.u.

 SYSTEM =  Al256                                   
 POSCAR =  XYZ.99: Mo32Nb32Ta32W32                 

 Startparameter for this run:
   NWRITE =      0    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  224.6 eV  16.51 Ry    4.06 a.u.  16.02 16.02 16.02*2*pi/ulx,y,z
   ENINI  =  224.6     initial cutoff
   ENAUG  =  373.4 eV  augmentation charge cutoff
   NELM   =     50;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =   5000    number of steps for IOM
   NBLOCK =      1;   KBLOCK =   5000    inner block; outer block 
   IBRION =      0    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      1    stress and relaxation
   IWAVPR =     12    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 2.0000    time-step for ionic-motion
   TEIN   = 2406.1    initial temperature
   TEBEG  = 2400.0;   TEEND  =2400.0 temperature during run
   SMASS  =  -1.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.131E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  95.94 92.00180.95183.85
  Ionic Valenz
   ZVAL   =   6.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     896.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX=  40

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.49E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      17.62       118.91
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.203464  2.274217 19.705666  1.448326
  Thomas-Fermi vector in A             =   2.339217
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 molecular dynamics for ions
   scaling velocities every NBLOCK steps
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           64
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      224.58
  volume of cell :     2255.45
      direct lattice vectors                 reciprocal lattice vectors
    13.114278276  0.000000000  0.000000000     0.076252767  0.000000000  0.000000000
     0.000000000 13.114278276  0.000000000     0.000000000  0.076252767  0.000000000
     0.000000000  0.000000000 13.114278276     0.000000000  0.000000000  0.076252767

  length of vectors
    13.114278276 13.114278276 13.114278276     0.076252767  0.076252767  0.076252767


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.61658707  0.65035998  0.10375266
   0.86770297  0.88157360  0.37279378
   0.37925452  0.11852055  0.62451469
   0.00173355  0.49226346  0.25666886
   0.98868139  0.25634596  0.01575377
   0.96679034  0.00506658  0.01687290
   0.98524843  0.73759358  0.76054216
   0.60883844  0.36970761  0.12485851
   0.99106637  0.23853612  0.24659886
   0.38761051  0.37923865  0.38071138
   0.00069710  0.98923534  0.26689403
   0.36915410  0.12197715  0.37409828
   0.39715122  0.88649184  0.88209265
   0.50129834  0.74382391  0.48908820
   0.49064288  0.49822031  0.99752319
   0.61856039  0.89983514  0.62495023
   0.74224191  0.51856871  0.00301647
   0.86953367  0.62167508  0.61594789
   0.23106307  0.75527050  0.48992534
   0.64292850  0.36587304  0.62970722
   0.39891850  0.87549224  0.12885971
   0.86853966  0.12485615  0.14563308
   0.61637154  0.13290379  0.39810810
   0.51695521  0.49395288  0.50644095
   0.50456701  0.98597655  0.23231606
   0.75766874  0.50629080  0.75408218
   0.00961182  0.51003015  0.99736338
   0.63246844  0.62057439  0.36035448
   0.62970849  0.62944197  0.87573893
   0.26356173  0.73650054  0.25294191
   0.74956828  0.76152656  0.49738067
   0.49228256  0.25354269  0.76438261
   0.99241356  0.00078473  0.50044671
   0.10419005  0.36015810  0.88018375
   0.49982287  0.75508745  0.98770442
   0.97525598  0.74886356  0.26341125
   0.37054011  0.12817010  0.13390552
   0.63834141  0.37658345  0.86447767
   0.75367523  0.26578315  0.00779417
   0.86744251  0.86036279  0.12332005
   0.34373832  0.86483986  0.62012616
   0.12943661  0.61275812  0.14791179
   0.38977340  0.10746646  0.89129334
   0.85708664  0.62647977  0.38036387
   0.87310864  0.13496142  0.89172504
   0.74380777  0.25381329  0.25002893
   0.24116059  0.22617100  0.01288673
   0.37875915  0.61929384  0.38381733
   0.87936174  0.40956950  0.12759274
   0.72863934  0.00775655  0.50385567
   0.62186419  0.64263932  0.61287237
   0.13107636  0.62634450  0.86845135
   0.76106697  0.71709974  0.75187622
   0.12984395  0.88265284  0.11711689
   0.37020921  0.85075237  0.38870176
   0.24978673  0.98336385  0.26662300
   0.23010929  0.74618213  0.73682522
   0.62389375  0.37928152  0.37634604
   0.14710139  0.37423426  0.37803501
   0.74216790  0.24573424  0.48768609
   0.23512829  0.48425479  0.73541516
   0.99768503  0.24674826  0.49087183
   0.73990230  0.97868072  0.26489010
   0.49703911  0.74519956  0.73842219
   0.78258752  0.50107147  0.50493003
   0.09492378  0.11639432  0.13987857
   0.10617209  0.61933302  0.61989987
   0.51277338  0.50190414  0.23206100
   0.50208011  0.00359988  0.73612572
   0.76328974  0.25980293  0.76041089
   0.37595699  0.60939364  0.61975821
   0.23882772  0.73836093  0.01854579
   0.10365065  0.10535808  0.86531842
   0.12894672  0.62254704  0.38582166
   0.99899724  0.74792102  0.98239738
   0.24656919  0.99550728  0.00956850
   0.26794639  0.49148963  0.25786388
   0.25438711  0.51049617  0.98459288
   0.63361919  0.12757757  0.86147638
   0.11229118  0.38555086  0.61022831
   0.99901904  0.49759062  0.50537349
   0.25176827  0.25524799  0.26840337
   0.73313695  0.51361432  0.25618248
   0.49430998  0.24117588  0.24903137
   0.63737668  0.14540027  0.63305855
   0.97784014  0.24185216  0.75352426
   0.21842870  0.25049165  0.72642573
   0.62320935  0.86931870  0.11251926
   0.11270740  0.86988883  0.37599790
   0.38424654  0.37411135  0.13794620
   0.76044324  0.74205556  0.25436348
   0.98641110  0.75267044  0.50352220
   0.14071497  0.36448895  0.11306060
   0.48424796  0.99523663  0.47802134
   0.35951204  0.63195211  0.85965851
   0.24652263  0.99617069  0.74701082
   0.73464286  0.01737964  0.01512354
   0.38321449  0.38115438  0.60902693
   0.64845198  0.86830145  0.86732393
   0.85674107  0.89679891  0.64295838
   0.98802145  0.50727469  0.75534811
   0.86334977  0.11901027  0.37402186
   0.39448031  0.62480583  0.11266088
   0.84840585  0.89676052  0.86814560
   0.25855270  0.23550390  0.49505334
   0.12959444  0.88083092  0.88593718
   0.10377647  0.88678852  0.64857261
   0.26944663  0.49068755  0.50521573
   0.11979114  0.12303989  0.62021598
   0.60816475  0.14140473  0.13549902
   0.87762521  0.60940307  0.88234107
   0.51380792  0.26411890  0.50057346
   0.51643258  0.01198323  0.99352419
   0.87142280  0.11799091  0.60816914
   0.24317006  0.00048397  0.50628338
   0.36276971  0.37597911  0.89075746
   0.85074225  0.63298628  0.13845111
   0.86452660  0.35560951  0.37731216
   0.75260446  0.02292677  0.75391820
   0.59786382  0.85997468  0.38660858
   0.49929426  0.74387951  0.25137486
   0.87833623  0.37821219  0.87295358
   0.87453860  0.36488327  0.61626063
   0.98309853  0.99358624  0.75412237
   0.75807804  0.76706580  0.96130185
   0.12276002  0.12533751  0.38630813
   0.50827707  0.51010421  0.75592975
   0.50106632  0.26311911  0.00966812
 
 position of ions in cartesian coordinates  (Angst):
   8.08609442  8.52900176  1.36064126
  11.37929821 11.56120151  4.88892137
   4.97364931  1.55431147  8.19005943
   0.02273428  6.45568000  3.36602685
  12.96584288  3.36179225  0.20659931
  12.67875755  0.06644449  0.22127595
  12.92082208  9.67300746  9.97396153
   7.98447673  4.84844848  1.63742925
  12.99712017  3.12822906  3.23396607
   5.08323209  4.97344119  4.99275498
   0.00914196 12.97310753  3.50012258
   4.84118959  1.59964229  4.90602895
   5.20835162 11.62570068 11.56800848
   6.57416593  9.75471374  6.41403876
   6.43442726  6.53379979 13.08179670
   8.11197309 11.80068843  8.19577123
   9.73396696  6.80065437  0.03955886
  11.40330652  8.15282000  8.07771203
   3.03022540  9.90482751  6.42501724
   8.43154326  4.79816086  8.25815572
   5.23152822 11.48144886  1.68990210
  11.39027080  1.63739830  1.90987274
   8.08326790  1.74293729  5.22090041
   6.77949448  6.47783552  6.64160755
   6.61703218 12.93037085  3.04665746
   9.93627870  6.63963844  9.88924355
   0.12605211  6.68867732 13.07970091
   8.29436712  8.13838524  4.72578893
   8.25817237  8.25467715 11.48468403
   3.45642187  9.65867303  3.31715060
   9.83004701  9.98687122  6.52278852
   6.45593048  3.32502939 10.02432626
  13.01478759  0.01029111  6.56299742
   1.36637731  4.72321355 11.54297463
   6.55481621  9.90242694 12.95303062
  12.78977831  9.82080512  3.45444843
   4.85936612  1.68085836  1.75607425
   8.37138689  4.93862016 11.33700073
   9.88390670  3.48555419  0.10221493
  11.37588246 11.28303705  1.61725345
   4.50787998 11.34175059  8.13250703
   1.69746772  8.03588050  1.93975637
   5.11159683  1.40934506 11.68866889
  11.24007270  8.21583004  4.98819764
  11.45018967  1.76992162 11.69433032
   9.75450208  3.32857812  3.27894897
   3.16264709  2.96606943  0.16900011
   4.96715289  8.12159175  5.03348727
  11.53219456  5.37120840  1.67328670
   9.55557907  0.10172154  6.60770347
   8.15530004  8.42775087  8.03737881
   1.71897186  8.21405607 11.38911267
   9.98084403  9.40424554  9.86031398
   1.70280969 11.57535497  1.53590349
   4.85502660 11.15700332  5.09754305
   3.27577269 12.89610718  3.49656822
   3.01771726  9.78564010  9.66293098
   8.18191625  4.97400340  4.93550670
   1.92912856  4.90781223  4.95765632
   9.73299637  3.22262721  6.39565110
   3.08353783  6.35065207  9.64443906
  13.08391912  3.23592535  6.43742978
   9.70328466 12.83469131  3.47384248
   6.51830920  9.77275440  9.68387409
  10.26307051  6.57119069  6.62179292
   1.24485684  1.52642750  1.83440649
   1.39237033  8.12210557  8.12953940
   6.72465280  6.58211056  3.04331253
   6.58441828  0.04720985  9.65375754
  10.00999406  3.40712792  9.97224002
   4.93040459  7.99175777  8.12768163
   3.13205318  9.68307070  0.24321468
   1.35930347  1.38169518 11.34802656
   1.69104317  8.16425512  5.05977261
  13.10112780  9.80844439 12.88343262
   3.23357697 13.05535950  0.12548398
   3.51392352  6.44553178  3.38169868
   3.33610335  6.69478883 12.91222502
   8.30945838  1.67308775 11.29764098
   1.47261778  5.05622127  8.00270387
  13.10141369  6.52554186  6.62760858
   3.30175915  3.34739317  3.51991648
   9.61456198  6.73568112  3.35964833
   6.48251863  3.16284760  3.26586669
   8.35873515  1.90681960  8.30210599
  12.82366771  3.17171653  9.88192683
   2.86453476  3.28501720  9.52654917
   8.17294084 11.40048734  1.47560889
   1.47807621 11.40796419  4.93094109
   5.03911605  4.90620035  1.80906485
   9.97266426  9.73152311  3.33579346
  12.93606966  9.87072960  6.60333025
   1.84537527  4.78000952  1.48270817
   6.35056250 13.05181012  6.26890487
   4.71474094  8.28759583 11.27380092
   3.23296637 13.06405964  9.79650777
   9.63431090  0.22792147  0.19833433
   5.02558146  4.99856461  7.98694864
   8.50397971 11.38714684 11.37432737
  11.23554080 11.76087046  8.43193512
  12.95718824  6.65254145  9.90584531
  11.32220913  1.56073380  4.90502675
   5.17332456  8.19387752  1.47746613
  11.12623041 11.76036701 11.38510298
   3.39073206  3.08846368  6.49226726
   1.69953755 11.55146180 11.61842671
   1.36095351 11.62959142  8.50556169
   3.53359809  6.43501308  6.62553967
   1.57097435  1.61357936  8.13368495
   7.97564177  1.85442098  1.77697185
  11.50942123  7.99188144 11.57126633
   6.73822004  3.46372875  6.56465965
   6.77264057  0.15715145 13.02935270
  11.42808110  1.54736563  7.97569934
   3.18899984  0.00634690  6.63954113
   4.75746293  4.93069467 11.68164121
  11.15687061  8.30115822  1.81568638
  11.33764241  4.66356207  4.94817666
   9.86986432  0.30066805  9.88709307
   7.84055251 11.27794726  5.07009250
   6.54788387  9.75544290  3.29659987
  11.51874574  4.95997991 11.44815617
  11.46894256  4.78518074  8.08181339
  12.89262770 13.03016644  9.88977061
   9.94164637 10.05951436 12.60677997
   1.60990906  1.64371098  5.06615232
   6.66568694  6.68964856  9.91347310
   6.57112316  3.45061723  0.12679048
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   17077

 maximum and minimum number of plane-waves per node :      2144     2130

 maximum number of plane-waves:     17077
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16


 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4626.56       4590.70


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0    46567. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      10896. kBytes
   fftplans  :       1027. kBytes
   grid      :       1906. kBytes
   one-center:        248. kBytes
   wavefun   :       2490. kBytes
 
     INWAV:  cpu time    0.0003: real time    0.0007
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  = 96   NGY  = 96   NGZ  = 96)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     896.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          326
 Maximum index for augmentation-charges          266 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0130: real time    0.0132


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.1062
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.5045: real time    2.5099
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5824: real time    2.6442

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.4007359E+04  (-0.2546702E+05)
 number of electron     896.0000000 magnetization 
 augmentation part      896.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -8512.24955828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4784.81480953
  PAW double counting   =     49037.04029518   -41979.57221650
  entropy T*S    EENTRO =        -0.05115906
  eigenvalues    EBANDS =      3690.03947070
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4007.35922304 eV

  energy without entropy =     4007.41038210  energy(sigma->0) =     4007.37627606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    2.7303: real time    2.7560
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.7320: real time    2.7587

 eigenvalue-minimisations  :  1304
 total energy-change (2. order) :-0.4901158E+04  (-0.4736822E+04)
 number of electron     896.0000000 magnetization 
 augmentation part      896.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -8512.24955828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4784.81480953
  PAW double counting   =     49037.04029518   -41979.57221650
  entropy T*S    EENTRO =         0.04243573
  eigenvalues    EBANDS =     -1211.21251383
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -893.79916670 eV

  energy without entropy =     -893.84160244  energy(sigma->0) =     -893.81331195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    3.5087: real time    3.5526
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.5106: real time    3.5539

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5595437E+03  (-0.5302818E+03)
 number of electron     896.0000000 magnetization 
 augmentation part      896.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -8512.24955828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4784.81480953
  PAW double counting   =     49037.04029518   -41979.57221650
  entropy T*S    EENTRO =         0.04952733
  eigenvalues    EBANDS =     -1770.76326963
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1453.34283091 eV

  energy without entropy =    -1453.39235824  energy(sigma->0) =    -1453.35934002


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    3.4123: real time    3.4365
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.4140: real time    3.4386

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5604982E+02  (-0.5158441E+02)
 number of electron     896.0000000 magnetization 
 augmentation part      896.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -8512.24955828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4784.81480953
  PAW double counting   =     49037.04029518   -41979.57221650
  entropy T*S    EENTRO =         0.03825424
  eigenvalues    EBANDS =     -1826.80181490
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1509.39264927 eV

  energy without entropy =    -1509.43090351  energy(sigma->0) =    -1509.40540068


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    3.5369: real time    3.5625
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0610
    MIXING:  cpu time    0.0042: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    3.6028: real time    3.6314

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.6954152E+01  (-0.6500193E+01)
 number of electron     896.0000294 magnetization 
 augmentation part      187.0848159 magnetization 

 Broyden mixing:
  rms(total) = 0.20045E+02    rms(broyden)= 0.20043E+02
  rms(prec ) = 0.20383E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -8512.24955828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4784.81480953
  PAW double counting   =     49037.04029518   -41979.57221650
  entropy T*S    EENTRO =         0.06618274
  eigenvalues    EBANDS =     -1833.78389547
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1516.34680134 eV

  energy without entropy =    -1516.41298408  energy(sigma->0) =    -1516.36886225


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0668
    SETDIJ:  cpu time    0.0312: real time    0.0313
     EDDAV:  cpu time    3.4440: real time    3.4443
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.5862: real time    3.6074

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) : 0.4677116E+02  (-0.2538132E+02)
 number of electron     896.0000296 magnetization 
 augmentation part      195.4932954 magnetization 

 Broyden mixing:
  rms(total) = 0.10064E+02    rms(broyden)= 0.10063E+02
  rms(prec ) = 0.10842E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8304
  1.8304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -8064.91137217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4773.75293149
  PAW double counting   =     71887.74120301   -64944.49783164
  entropy T*S    EENTRO =        -0.04792945
  eigenvalues    EBANDS =     -2131.07398169
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1469.57564290 eV

  energy without entropy =    -1469.52771346  energy(sigma->0) =    -1469.55966642


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7127: real time    3.7130
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8347: real time    3.8644

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1163677E+03  (-0.1104967E+03)
 number of electron     896.0000332 magnetization 
 augmentation part      197.8804875 magnetization 

 Broyden mixing:
  rms(total) = 0.64860E+01    rms(broyden)= 0.64845E+01
  rms(prec ) = 0.14636E+02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1696
  1.9445  0.3947

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7702.35452137
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4765.15123333
  PAW double counting   =     95486.41137261   -88626.87810397
  entropy T*S    EENTRO =         0.01143041
  eigenvalues    EBANDS =     -2534.94952143
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1585.94337656 eV

  energy without entropy =    -1585.95480697  energy(sigma->0) =    -1585.94718670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0613
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8498: real time    3.8503
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.9718: real time    3.9988

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1372365E+03  (-0.5594494E+02)
 number of electron     896.0000289 magnetization 
 augmentation part      196.8654010 magnetization 

 Broyden mixing:
  rms(total) = 0.30314E+01    rms(broyden)= 0.30298E+01
  rms(prec ) = 0.50248E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9174
  1.9974  0.4298  0.3250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7708.58162832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4758.38717718
  PAW double counting   =    104214.16245221   -97377.73311045
  entropy T*S    EENTRO =         0.02138152
  eigenvalues    EBANDS =     -2375.15595883
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1448.70684055 eV

  energy without entropy =    -1448.72822206  energy(sigma->0) =    -1448.71396772


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0898
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5930: real time    3.5934
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    3.7200: real time    3.7713

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.1090339E+02  (-0.1762115E+02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.1504626 magnetization 

 Broyden mixing:
  rms(total) = 0.14188E+01    rms(broyden)= 0.14180E+01
  rms(prec ) = 0.17065E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  1.9853  0.5462  0.3629  0.2817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7687.63500600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4756.31365768
  PAW double counting   =    106802.12967446   -99971.45138376
  entropy T*S    EENTRO =         0.00844181
  eigenvalues    EBANDS =     -2381.50872310
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1437.80345375 eV

  energy without entropy =    -1437.81189557  energy(sigma->0) =    -1437.80626769


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5706: real time    3.5710
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.6928: real time    3.7211

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3939648E+00  (-0.2815586E+01)
 number of electron     896.0000309 magnetization 
 augmentation part      199.6846758 magnetization 

 Broyden mixing:
  rms(total) = 0.88463E+00    rms(broyden)= 0.88444E+00
  rms(prec ) = 0.97058E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7244
  1.9567  0.6287  0.3745  0.3745  0.2874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7679.20433494
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4756.50908144
  PAW double counting   =    107233.36475377  -100404.72062492
  entropy T*S    EENTRO =        -0.00869793
  eigenvalues    EBANDS =     -2388.08663366
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.19741860 eV

  energy without entropy =    -1438.18872067  energy(sigma->0) =    -1438.19451929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0621
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3688: real time    3.3693
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.4998: real time    3.5207

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) : 0.3540329E-01  (-0.2869223E+00)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6716497 magnetization 

 Broyden mixing:
  rms(total) = 0.66380E+00    rms(broyden)= 0.66377E+00
  rms(prec ) = 0.72346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  1.9308  0.7812  0.7812  0.5144  0.3159  0.3159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7679.19352153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4756.64278803
  PAW double counting   =    107269.47057027  -100441.88247336
  entropy T*S    EENTRO =        -0.00311225
  eigenvalues    EBANDS =     -2386.87789091
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.16201531 eV

  energy without entropy =    -1438.15890306  energy(sigma->0) =    -1438.16097789


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0613
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4790: real time    3.4793
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.6024: real time    3.6291

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2703499E-01  (-0.1035249E+00)
 number of electron     896.0000309 magnetization 
 augmentation part      199.5905336 magnetization 

 Broyden mixing:
  rms(total) = 0.54153E+00    rms(broyden)= 0.54149E+00
  rms(prec ) = 0.68246E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8730
  1.9704  1.3209  1.3209  0.4513  0.4020  0.2918  0.3534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7685.00021141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4756.42843756
  PAW double counting   =    107400.60988439  -100574.05866011
  entropy T*S    EENTRO =        -0.00989729
  eigenvalues    EBANDS =     -2380.26892882
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.18905030 eV

  energy without entropy =    -1438.17915301  energy(sigma->0) =    -1438.18575121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4885: real time    3.4888
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.6122: real time    3.6396

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.7627020E-01  (-0.1186404E+00)
 number of electron     896.0000309 magnetization 
 augmentation part      199.4754325 magnetization 

 Broyden mixing:
  rms(total) = 0.30642E+00    rms(broyden)= 0.30635E+00
  rms(prec ) = 0.43870E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8922
  2.2031  1.4991  1.4991  0.4870  0.4870  0.3985  0.3084  0.2554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7688.80069637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4756.04661438
  PAW double counting   =    107919.08065780  -101095.34935813
  entropy T*S    EENTRO =        -0.00050462
  eigenvalues    EBANDS =     -2373.96346491
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.11278010 eV

  energy without entropy =    -1438.11227549  energy(sigma->0) =    -1438.11261190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0572
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4878: real time    3.4881
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.6112: real time    3.6342

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.6049721E-01  (-0.8819208E-01)
 number of electron     896.0000310 magnetization 
 augmentation part      199.4827906 magnetization 

 Broyden mixing:
  rms(total) = 0.17950E+00    rms(broyden)= 0.17944E+00
  rms(prec ) = 0.27956E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8535
  2.2978  1.7068  1.2558  0.5406  0.5406  0.3977  0.3977  0.2927  0.2517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7685.86834645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.82478561
  PAW double counting   =    108525.77872670  -101704.82432190
  entropy T*S    EENTRO =         0.00134749
  eigenvalues    EBANDS =     -2374.28210364
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.05228290 eV

  energy without entropy =    -1438.05363039  energy(sigma->0) =    -1438.05273206


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0599
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4661: real time    3.4664
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.5983: real time    3.6158

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) : 0.3195132E-01  (-0.2456459E-01)
 number of electron     896.0000310 magnetization 
 augmentation part      199.4997364 magnetization 

 Broyden mixing:
  rms(total) = 0.12290E+00    rms(broyden)= 0.12288E+00
  rms(prec ) = 0.15957E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.3287  1.6535  1.2671  0.6265  0.6265  0.4077  0.4077  0.2763  0.2902  0.2902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7685.71776980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.76757877
  PAW double counting   =    108676.53834185  -101856.06549779
  entropy T*S    EENTRO =        -0.00603870
  eigenvalues    EBANDS =     -2373.96898887
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.02033158 eV

  energy without entropy =    -1438.01429287  energy(sigma->0) =    -1438.01831867


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5596: real time    3.5600
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0029: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.6839: real time    3.7108

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) : 0.5201126E-02  (-0.6698344E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.5255522 magnetization 

 Broyden mixing:
  rms(total) = 0.92896E-01    rms(broyden)= 0.92889E-01
  rms(prec ) = 0.10756E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8453
  2.3888  1.5972  1.2533  1.2533  0.7055  0.4867  0.3801  0.3801  0.2604  0.3050
  0.2878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7685.63941008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.72689210
  PAW double counting   =    108756.92055830  -101936.49605392
  entropy T*S    EENTRO =        -0.00386061
  eigenvalues    EBANDS =     -2374.03667255
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.01513045 eV

  energy without entropy =    -1438.01126984  energy(sigma->0) =    -1438.01384358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0611
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4958: real time    3.4962
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.6258: real time    3.6463

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.1586422E-02  (-0.3294101E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.5547255 magnetization 

 Broyden mixing:
  rms(total) = 0.59280E-01    rms(broyden)= 0.59274E-01
  rms(prec ) = 0.70350E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8916
  2.5008  1.7047  1.6004  1.6004  0.6229  0.6229  0.4203  0.4203  0.3692  0.2918
  0.2918  0.2537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7685.52953395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.68878536
  PAW double counting   =    108877.78143301  -102057.31432901
  entropy T*S    EENTRO =        -0.00560778
  eigenvalues    EBANDS =     -2374.22392145
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.01354403 eV

  energy without entropy =    -1438.00793625  energy(sigma->0) =    -1438.01167477


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4945: real time    3.4949
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.6272: real time    3.6595

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) : 0.4645182E-03  (-0.2235714E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.5644026 magnetization 

 Broyden mixing:
  rms(total) = 0.31196E-01    rms(broyden)= 0.31188E-01
  rms(prec ) = 0.47933E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8806
  2.5492  1.8913  1.5555  1.5555  0.6750  0.6750  0.5389  0.4179  0.4179  0.3275
  0.3128  0.2563  0.2749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7684.96446331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.70035100
  PAW double counting   =    108993.49707851  -102172.95638707
  entropy T*S    EENTRO =        -0.00422720
  eigenvalues    EBANDS =     -2374.85192995
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.01307951 eV

  energy without entropy =    -1438.00885231  energy(sigma->0) =    -1438.01167044


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0999
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.5116: real time    3.5125
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0031: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.6351: real time    3.7031

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1067392E-02  (-0.8614880E-03)
 number of electron     896.0000310 magnetization 
 augmentation part      199.5698469 magnetization 

 Broyden mixing:
  rms(total) = 0.22196E-01    rms(broyden)= 0.22192E-01
  rms(prec ) = 0.27779E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8504
  2.5648  1.9498  1.5435  1.5435  0.6963  0.6386  0.6386  0.4285  0.4285  0.3377
  0.3377  0.2785  0.2601  0.2601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7684.92342810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.71295491
  PAW double counting   =    109019.82388182  -102199.22543566
  entropy T*S    EENTRO =        -0.00525032
  eigenvalues    EBANDS =     -2374.93602546
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.01201212 eV

  energy without entropy =    -1438.00676180  energy(sigma->0) =    -1438.01026201


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.9882: real time    2.9885
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0032: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.1160: real time    3.1381

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.1575084E-03  (-0.1389672E-03)
 number of electron     896.0000310 magnetization 
 augmentation part      199.5675088 magnetization 

 Broyden mixing:
  rms(total) = 0.17279E-01    rms(broyden)= 0.17278E-01
  rms(prec ) = 0.19000E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8493
  2.5866  1.9949  1.5364  1.5364  0.8788  0.6899  0.6899  0.4523  0.4523  0.3841
  0.3841  0.3129  0.3129  0.2562  0.2719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7685.03016810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.71861294
  PAW double counting   =    109019.32198400  -102198.69675522
  entropy T*S    EENTRO =        -0.00518167
  eigenvalues    EBANDS =     -2374.85032119
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.01185461 eV

  energy without entropy =    -1438.00667294  energy(sigma->0) =    -1438.01012739


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0593
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    1.9473: real time    1.9476
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0175: real time    2.0356

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.2925679E-04  (-0.3111638E-04)
 number of electron     896.0000310 magnetization 
 augmentation part      199.5675088 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      7024.36852206
  Ewald energy   TEWEN  =    -51541.07016739
  -Hartree energ DENC   =     -7685.09129869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =     -4755.72309550
  PAW double counting   =    109018.05047022  -102197.39820418
  entropy T*S    EENTRO =        -0.00506325
  eigenvalues    EBANDS =     -2374.81183446
  atomic energy  EATOM  =     51073.66884584
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1438.01182535 eV

  energy without entropy =    -1438.00676210  energy(sigma->0) =    -1438.01013760


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -37.3751       2 -37.2319       3 -37.3897       4 -37.3545       5 -37.2602
       6 -37.3391       7 -37.5084       8 -37.2112       9 -37.3837      10 -37.3019
      11 -37.3084      12 -37.1555      13 -37.3369      14 -37.2579      15 -37.4896
      16 -37.2537      17 -37.4248      18 -37.1889      19 -37.1404      20 -37.4554
      21 -37.3814      22 -37.4826      23 -37.1783      24 -37.4228      25 -37.3625
      26 -37.5245      27 -37.3532      28 -37.1839      29 -37.4045      30 -37.3584
      31 -37.5172      32 -37.5071      33 -34.4096      34 -34.5422      35 -34.3613
      36 -34.4756      37 -34.3898      38 -34.5968      39 -34.6746      40 -34.5351
      41 -34.4898      42 -34.5976      43 -34.5743      44 -34.1414      45 -34.3963
      46 -34.5556      47 -34.3360      48 -34.4922      49 -34.7739      50 -34.4301
      51 -34.5472      52 -34.2795      53 -34.5148      54 -34.4677      55 -34.4340
      56 -34.5937      57 -34.2808      58 -34.3497      59 -34.3429      60 -34.1495
      61 -34.4813      62 -34.3613      63 -34.6879      64 -34.6587      65 -35.2119
      66 -35.4157      67 -35.1315      68 -35.1871      69 -35.3568      70 -34.8819
      71 -35.4819      72 -35.5275      73 -35.5715      74 -35.5261      75 -35.6015
      76 -35.2460      77 -35.1654      78 -35.1458      79 -35.1887      80 -34.9757
      81 -34.9989      82 -35.1828      83 -35.0915      84 -35.0613      85 -35.3479
      86 -35.1549      87 -35.5558      88 -35.3435      89 -35.1571      90 -35.0385
      91 -34.9121      92 -35.5141      93 -35.5336      94 -35.3991      95 -35.3561
      96 -35.3997      97 -39.7550      98 -39.7385      99 -39.5579     100 -39.7810
     101 -39.5367     102 -39.5941     103 -39.4640     104 -39.5003     105 -39.7464
     106 -39.6107     107 -39.5561     108 -39.2550     109 -39.4469     110 -39.4519
     111 -39.4119     112 -39.6487     113 -39.4765     114 -39.4971     115 -39.7081
     116 -39.6755     117 -39.3761     118 -39.5110     119 -39.2794     120 -39.4428
     121 -39.6310     122 -39.5560     123 -39.4169     124 -39.4185     125 -39.3287
     126 -39.5663     127 -39.8173     128 -39.6132
 
 
 
 E-fermi :   5.8548     XC(G=0): -12.4844     alpha+bet :-13.2392


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2806      2.00000
      2     -25.2475      2.00000
      3     -25.1861      2.00000
      4     -25.1706      2.00000
      5     -25.1689      2.00000
      6     -25.1471      2.00000
      7     -25.1104      2.00000
      8     -25.0984      2.00000
      9     -25.0829      2.00000
     10     -25.0795      2.00000
     11     -25.0569      2.00000
     12     -25.0440      2.00000
     13     -25.0406      2.00000
     14     -25.0121      2.00000
     15     -25.0003      2.00000
     16     -24.9850      2.00000
     17     -24.9809      2.00000
     18     -24.9383      2.00000
     19     -24.9223      2.00000
     20     -24.9204      2.00000
     21     -24.9150      2.00000
     22     -24.9123      2.00000
     23     -24.9076      2.00000
     24     -24.9037      2.00000
     25     -24.8989      2.00000
     26     -24.8967      2.00000
     27     -24.8829      2.00000
     28     -24.8737      2.00000
     29     -24.8640      2.00000
     30     -24.8556      2.00000
     31     -24.8547      2.00000
     32     -24.8522      2.00000
     33     -24.8395      2.00000
     34     -24.8363      2.00000
     35     -24.8283      2.00000
     36     -24.8257      2.00000
     37     -24.8184      2.00000
     38     -24.8134      2.00000
     39     -24.8095      2.00000
     40     -24.8022      2.00000
     41     -24.7993      2.00000
     42     -24.7945      2.00000
     43     -24.7862      2.00000
     44     -24.7819      2.00000
     45     -24.7748      2.00000
     46     -24.7722      2.00000
     47     -24.7701      2.00000
     48     -24.7692      2.00000
     49     -24.7624      2.00000
     50     -24.7515      2.00000
     51     -24.7466      2.00000
     52     -24.7422      2.00000
     53     -24.7403      2.00000
     54     -24.7315      2.00000
     55     -24.7284      2.00000
     56     -24.7270      2.00000
     57     -24.7232      2.00000
     58     -24.7155      2.00000
     59     -24.7147      2.00000
     60     -24.7111      2.00000
     61     -24.7000      2.00000
     62     -24.6967      2.00000
     63     -24.6926      2.00000
     64     -24.6891      2.00000
     65     -24.6820      2.00000
     66     -24.6768      2.00000
     67     -24.6672      2.00000
     68     -24.6569      2.00000
     69     -24.6427      2.00000
     70     -24.6411      2.00000
     71     -24.6334      2.00000
     72     -24.6269      2.00000
     73     -24.6130      2.00000
     74     -24.6088      2.00000
     75     -24.6037      2.00000
     76     -24.6033      2.00000
     77     -24.5904      2.00000
     78     -24.5611      2.00000
     79     -24.5590      2.00000
     80     -24.5516      2.00000
     81     -24.5452      2.00000
     82     -24.5272      2.00000
     83     -24.5266      2.00000
     84     -24.5258      2.00000
     85     -24.5152      2.00000
     86     -24.5123      2.00000
     87     -24.4965      2.00000
     88     -24.4938      2.00000
     89     -24.4875      2.00000
     90     -24.4693      2.00000
     91     -24.4495      2.00000
     92     -24.4475      2.00000
     93     -24.3002      2.00000
     94     -24.2787      2.00000
     95     -24.2033      2.00000
     96     -24.0731      2.00000
     97      -1.7976      2.00000
     98      -0.9001      2.00000
     99      -0.8121      2.00000
    100      -0.5969      2.00000
    101      -0.4953      2.00000
    102      -0.3438      2.00000
    103      -0.2170      2.00000
    104      -0.0669      2.00000
    105       0.0494      2.00000
    106       0.0747      2.00000
    107       0.2382      2.00000
    108       0.2851      2.00000
    109       0.3245      2.00000
    110       0.4219      2.00000
    111       0.4611      2.00000
    112       0.5336      2.00000
    113       0.6365      2.00000
    114       0.6661      2.00000
    115       0.7761      2.00000
    116       0.9316      2.00000
    117       1.0064      2.00000
    118       1.0268      2.00000
    119       1.0749      2.00000
    120       1.1150      2.00000
    121       1.1423      2.00000
    122       1.1499      2.00000
    123       1.2170      2.00000
    124       1.2220      2.00000
    125       1.2430      2.00000
    126       1.2889      2.00000
    127       1.3048      2.00000
    128       1.3335      2.00000
    129       1.3639      2.00000
    130       1.3850      2.00000
    131       1.4261      2.00000
    132       1.4451      2.00000
    133       1.4658      2.00000
    134       1.5109      2.00000
    135       1.5228      2.00000
    136       1.5556      2.00000
    137       1.5681      2.00000
    138       1.5836      2.00000
    139       1.5919      2.00000
    140       1.6039      2.00000
    141       1.6183      2.00000
    142       1.6425      2.00000
    143       1.6895      2.00000
    144       1.7065      2.00000
    145       1.7147      2.00000
    146       1.7553      2.00000
    147       1.7738      2.00000
    148       1.7797      2.00000
    149       1.8016      2.00000
    150       1.8197      2.00000
    151       1.8334      2.00000
    152       1.8548      2.00000
    153       1.8648      2.00000
    154       1.8789      2.00000
    155       1.8934      2.00000
    156       1.9250      2.00000
    157       1.9498      2.00000
    158       1.9599      2.00000
    159       1.9783      2.00000
    160       2.0048      2.00000
    161       2.0096      2.00000
    162       2.0256      2.00000
    163       2.0441      2.00000
    164       2.0597      2.00000
    165       2.0782      2.00000
    166       2.0904      2.00000
    167       2.1110      2.00000
    168       2.1229      2.00000
    169       2.1376      2.00000
    170       2.1519      2.00000
    171       2.1600      2.00000
    172       2.1752      2.00000
    173       2.1950      2.00000
    174       2.1972      2.00000
    175       2.1992      2.00000
    176       2.2199      2.00000
    177       2.2313      2.00000
    178       2.2448      2.00000
    179       2.2476      2.00000
    180       2.2628      2.00000
    181       2.2729      2.00000
    182       2.2822      2.00000
    183       2.2884      2.00000
    184       2.2959      2.00000
    185       2.3208      2.00000
    186       2.3322      2.00000
    187       2.3457      2.00000
    188       2.3504      2.00000
    189       2.3685      2.00000
    190       2.3820      2.00000
    191       2.3956      2.00000
    192       2.4042      2.00000
    193       2.4121      2.00000
    194       2.4294      2.00000
    195       2.4404      2.00000
    196       2.4504      2.00000
    197       2.4676      2.00000
    198       2.4769      2.00000
    199       2.4868      2.00000
    200       2.5113      2.00000
    201       2.5165      2.00000
    202       2.5370      2.00000
    203       2.5440      2.00000
    204       2.5491      2.00000
    205       2.5692      2.00000
    206       2.5824      2.00000
    207       2.5911      2.00000
    208       2.6129      2.00000
    209       2.6182      2.00000
    210       2.6388      2.00000
    211       2.6525      2.00000
    212       2.6662      2.00000
    213       2.6965      2.00000
    214       2.7019      2.00000
    215       2.7160      2.00000
    216       2.7265      2.00000
    217       2.7404      2.00000
    218       2.7412      2.00000
    219       2.7894      2.00000
    220       2.8116      2.00000
    221       2.8157      2.00000
    222       2.8539      2.00000
    223       2.9053      2.00000
    224       2.9508      2.00000
    225       2.9642      2.00000
    226       2.9767      2.00000
    227       3.0040      2.00000
    228       3.0202      2.00000
    229       3.0342      2.00000
    230       3.0653      2.00000
    231       3.0730      2.00000
    232       3.0866      2.00000
    233       3.0951      2.00000
    234       3.1109      2.00000
    235       3.1109      2.00000
    236       3.1222      2.00000
    237       3.1395      2.00000
    238       3.1617      2.00000
    239       3.1680      2.00000
    240       3.1802      2.00000
    241       3.2111      2.00000
    242       3.2129      2.00000
    243       3.2214      2.00000
    244       3.2294      2.00000
    245       3.2467      2.00000
    246       3.2491      2.00000
    247       3.2627      2.00000
    248       3.2804      2.00000
    249       3.2928      2.00000
    250       3.3108      2.00000
    251       3.3160      2.00000
    252       3.3239      2.00000
    253       3.3372      2.00000
    254       3.3451      2.00000
    255       3.3544      2.00000
    256       3.3654      2.00000
    257       3.3817      2.00000
    258       3.3941      2.00000
    259       3.4009      2.00000
    260       3.4124      2.00000
    261       3.4200      2.00000
    262       3.4342      2.00000
    263       3.4420      2.00000
    264       3.4535      2.00000
    265       3.4673      2.00000
    266       3.4806      2.00000
    267       3.4851      2.00000
    268       3.4957      2.00000
    269       3.5167      2.00000
    270       3.5335      2.00000
    271       3.5410      2.00000
    272       3.5579      2.00000
    273       3.5634      2.00000
    274       3.5689      2.00000
    275       3.5894      2.00000
    276       3.5901      2.00000
    277       3.6030      2.00000
    278       3.6216      2.00000
    279       3.6304      2.00000
    280       3.6409      2.00000
    281       3.6504      2.00000
    282       3.6590      2.00000
    283       3.6687      2.00000
    284       3.6787      2.00000
    285       3.6893      2.00000
    286       3.7030      2.00000
    287       3.7141      2.00000
    288       3.7217      2.00000
    289       3.7302      2.00000
    290       3.7556      2.00000
    291       3.7606      2.00000
    292       3.7684      2.00000
    293       3.7871      2.00000
    294       3.7892      2.00000
    295       3.7981      2.00000
    296       3.8086      2.00000
    297       3.8171      2.00000
    298       3.8302      2.00000
    299       3.8368      2.00000
    300       3.8647      2.00000
    301       3.8705      2.00000
    302       3.8793      2.00000
    303       3.8867      2.00000
    304       3.9069      2.00000
    305       3.9088      2.00000
    306       3.9300      2.00000
    307       3.9509      2.00000
    308       3.9563      2.00000
    309       3.9622      2.00000
    310       3.9759      2.00000
    311       3.9869      2.00000
    312       4.0028      2.00000
    313       4.0153      2.00000
    314       4.0184      2.00000
    315       4.0343      2.00000
    316       4.0377      2.00000
    317       4.0446      2.00000
    318       4.0636      2.00000
    319       4.0745      2.00000
    320       4.0838      2.00000
    321       4.0901      2.00000
    322       4.1031      2.00000
    323       4.1143      2.00000
    324       4.1235      2.00000
    325       4.1258      2.00000
    326       4.1443      2.00000
    327       4.1617      2.00000
    328       4.1652      2.00000
    329       4.1773      2.00000
    330       4.2062      2.00000
    331       4.2219      2.00000
    332       4.2254      2.00000
    333       4.2403      2.00000
    334       4.2569      2.00000
    335       4.2623      2.00000
    336       4.2797      2.00000
    337       4.2917      2.00000
    338       4.3008      2.00000
    339       4.3062      2.00000
    340       4.3183      2.00000
    341       4.3300      2.00000
    342       4.3410      2.00000
    343       4.3573      2.00000
    344       4.3663      2.00000
    345       4.3826      2.00000
    346       4.3921      2.00000
    347       4.4023      2.00000
    348       4.4099      2.00000
    349       4.4230      2.00000
    350       4.4385      2.00000
    351       4.4496      2.00000
    352       4.4688      2.00000
    353       4.4736      2.00000
    354       4.4825      2.00000
    355       4.4961      2.00000
    356       4.5079      2.00000
    357       4.5274      2.00000
    358       4.5299      2.00000
    359       4.5436      2.00000
    360       4.5674      2.00000
    361       4.5749      2.00000
    362       4.5821      2.00000
    363       4.5987      2.00000
    364       4.6019      2.00000
    365       4.6110      2.00000
    366       4.6264      2.00000
    367       4.6346      2.00000
    368       4.6562      2.00000
    369       4.6661      2.00000
    370       4.6783      2.00000
    371       4.6921      2.00000
    372       4.6949      2.00000
    373       4.7109      2.00000
    374       4.7225      2.00000
    375       4.7302      2.00000
    376       4.7365      2.00000
    377       4.7495      2.00000
    378       4.7712      2.00000
    379       4.7784      2.00000
    380       4.7846      2.00000
    381       4.8047      2.00000
    382       4.8156      2.00000
    383       4.8321      2.00000
    384       4.8414      2.00000
    385       4.8526      2.00000
    386       4.8595      2.00000
    387       4.8726      2.00000
    388       4.8760      2.00000
    389       4.9083      2.00000
    390       4.9217      2.00000
    391       4.9226      2.00000
    392       4.9289      2.00000
    393       4.9490      2.00000
    394       4.9580      2.00000
    395       4.9709      2.00000
    396       4.9780      2.00000
    397       5.0052      2.00000
    398       5.0102      2.00000
    399       5.0299      2.00000
    400       5.0361      2.00000
    401       5.0411      2.00000
    402       5.0613      2.00000
    403       5.0785      2.00000
    404       5.0914      2.00000
    405       5.1086      2.00000
    406       5.1159      2.00000
    407       5.1244      2.00000
    408       5.1300      2.00000
    409       5.1544      2.00001
    410       5.1637      2.00001
    411       5.1863      2.00002
    412       5.2055      2.00004
    413       5.2216      2.00007
    414       5.2268      2.00008
    415       5.2529      2.00018
    416       5.2646      2.00025
    417       5.2751      2.00033
    418       5.2971      2.00058
    419       5.3089      2.00078
    420       5.3238      2.00113
    421       5.3503      2.00209
    422       5.3567      2.00241
    423       5.3709      2.00329
    424       5.3870      2.00461
    425       5.4104      2.00732
    426       5.4391      2.01231
    427       5.4474      2.01416
    428       5.4613      2.01774
    429       5.4675      2.01952
    430       5.5038      2.03243
    431       5.5387      2.04795
    432       5.5543      2.05509
    433       5.5634      2.05905
    434       5.5783      2.06477
    435       5.5967      2.06971
    436       5.6102      2.07092
    437       5.6202      2.07003
    438       5.6489      2.05586
    439       5.6808      2.01171
    440       5.7027      1.95846
    441       5.7170      1.91190
    442       5.7465      1.78386
    443       5.7664      1.67324
    444       5.7723      1.63676
    445       5.7893      1.52299
    446       5.8087      1.37882
    447       5.8239      1.25804
    448       5.8399      1.12596
    449       5.8639      0.92271
    450       5.8790      0.79705
    451       5.8964      0.65609
    452       5.9130      0.52951
    453       5.9331      0.39057
    454       5.9566      0.25000
    455       5.9743      0.16214
    456       6.0015      0.05808
    457       6.0086      0.03672
    458       6.0310     -0.01599
    459       6.0366     -0.02580
    460       6.0615     -0.05651
    461       6.0693     -0.06220
    462       6.0969     -0.07085
    463       6.1230     -0.06738
    464       6.1253     -0.06671
    465       6.1402     -0.06148
    466       6.1531     -0.05604
    467       6.1686     -0.04898
    468       6.1798     -0.04385
    469       6.1972     -0.03607
    470       6.2395     -0.02030
    471       6.2715     -0.01209
    472       6.2882     -0.00898
    473       6.2947     -0.00796
    474       6.3140     -0.00549
    475       6.3211     -0.00475
    476       6.3525     -0.00244
    477       6.3622     -0.00196
    478       6.4122     -0.00058
    479       6.4240     -0.00043
    480       6.4468     -0.00023
    481       6.4666     -0.00013
    482       6.4917     -0.00006
    483       6.5311     -0.00002
    484       6.5453     -0.00001
    485       6.5739     -0.00000
    486       6.5867     -0.00000
    487       6.6248     -0.00000
    488       6.6348     -0.00000
    489       6.6584     -0.00000
    490       6.6836     -0.00000
    491       6.6990     -0.00000
    492       6.7441     -0.00000
    493       6.7686     -0.00000
    494       6.7845     -0.00000
    495       6.8159     -0.00000
    496       6.8254     -0.00000
    497       6.8618     -0.00000
    498       6.8781     -0.00000
    499       6.9071     -0.00000
    500       6.9281     -0.00000
    501       6.9371     -0.00000
    502       6.9675     -0.00000
    503       7.0077     -0.00000
    504       7.0362     -0.00000
    505       7.0528     -0.00000
    506       7.0738     -0.00000
    507       7.0907     -0.00000
    508       7.1076     -0.00000
    509       7.1371     -0.00000
    510       7.1584     -0.00000
    511       7.1844     -0.00000
    512       7.2305     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.452  -0.006  -0.002   0.012  -0.000  -7.674  -0.006  -0.002
 -0.006  -7.448   0.004  -0.002  -0.003  -0.006  -7.670   0.003
 -0.002   0.004  -7.453  -0.003   0.000  -0.002   0.003  -7.675
  0.012  -0.002  -0.003  -7.444  -0.003   0.012  -0.002  -0.002
 -0.000  -0.003   0.000  -0.003  -7.453  -0.000  -0.003   0.000
 -7.674  -0.006  -0.002   0.012  -0.000  -7.885  -0.006  -0.002
 -0.006  -7.670   0.003  -0.002  -0.003  -0.006  -7.882   0.003
 -0.002   0.003  -7.675  -0.002   0.000  -0.002   0.003  -7.886
  0.012  -0.002  -0.002  -7.666  -0.003   0.012  -0.002  -0.002
 -0.000  -0.003   0.000  -0.003  -7.675  -0.000  -0.003   0.000
 -0.000  -0.007  -0.001   0.003   0.001  -0.001  -0.007  -0.001
 -0.001  -0.014  -0.003   0.006   0.001  -0.001  -0.014  -0.003
 -0.015  -0.017  -0.008   0.007  -0.012  -0.015  -0.017  -0.008
  0.007   0.017  -0.015  -0.017  -0.001   0.007   0.017  -0.015
  0.018   0.007   0.006  -0.019  -0.012   0.018   0.007   0.006
 -0.022  -0.023  -0.011   0.008  -0.018  -0.022  -0.023  -0.011
  0.008   0.024  -0.020  -0.024  -0.002   0.008   0.025  -0.020
  0.026   0.008   0.010  -0.026  -0.018   0.026   0.008   0.010
 total augmentation occupancy for first ion, spin component:           1
  1.602   0.061   0.144  -0.148   0.010  -2.307  -0.044  -0.214   0.135  -0.023   0.062  -0.007   0.084   0.045  -0.013  -0.009
  0.061   1.540  -0.020  -0.128   0.033  -0.049  -2.236   0.014   0.165  -0.026  -0.002  -0.002   0.002  -0.022   0.044   0.001
  0.144  -0.020   1.614  -0.016  -0.137  -0.208   0.011  -2.410   0.046   0.188   0.015   0.001   0.015   0.020  -0.065  -0.001
 -0.148  -0.128  -0.016   1.723   0.047   0.138   0.166   0.045  -2.414  -0.052   0.050   0.000   0.051   0.010  -0.018  -0.006
  0.010   0.033  -0.137   0.047   1.681  -0.026  -0.026   0.189  -0.050  -2.504  -0.140   0.010   0.032  -0.017   0.057  -0.003
 -2.307  -0.049  -0.208   0.138  -0.026   3.918   0.013   0.252  -0.072   0.026  -0.130   0.006  -0.094  -0.018  -0.012   0.008
 -0.044  -2.236   0.011   0.166  -0.026   0.013   3.875  -0.010  -0.269   0.063   0.046  -0.008  -0.016   0.033  -0.006  -0.004
 -0.214   0.014  -2.410   0.045   0.189   0.252  -0.010   4.000  -0.077  -0.215  -0.033  -0.002  -0.046  -0.066   0.078   0.003
  0.135   0.165   0.046  -2.414  -0.050  -0.072  -0.269  -0.077   4.080   0.071  -0.057   0.006  -0.016  -0.055   0.033   0.006
 -0.023  -0.026   0.188  -0.052  -2.504   0.026   0.063  -0.215   0.071   4.159   0.117  -0.012  -0.114   0.018  -0.080   0.010
  0.062  -0.002   0.015   0.050  -0.140  -0.130   0.046  -0.033  -0.057   0.117   1.909  -0.088   0.054  -0.021  -0.063  -0.003
 -0.007  -0.002   0.001   0.000   0.010   0.006  -0.008  -0.002   0.006  -0.012  -0.088   0.005  -0.000  -0.001   0.002   0.000
  0.084   0.002   0.015   0.051   0.032  -0.094  -0.016  -0.046  -0.016  -0.114   0.054  -0.000   0.294   0.014  -0.008  -0.032
  0.045  -0.022   0.020   0.010  -0.017  -0.018   0.033  -0.066  -0.055   0.018  -0.021  -0.001   0.014   0.292  -0.009  -0.001
 -0.013   0.044  -0.065  -0.018   0.057  -0.012  -0.006   0.078   0.033  -0.080  -0.063   0.002  -0.008  -0.009   0.319   0.000
 -0.009   0.001  -0.001  -0.006  -0.003   0.008  -0.004   0.003   0.006   0.010  -0.003   0.000  -0.032  -0.001   0.000   0.004
 -0.005   0.002  -0.001  -0.001   0.002   0.006   0.001   0.004   0.001  -0.003  -0.001   0.000  -0.001  -0.033   0.001   0.000
  0.001  -0.006   0.007   0.003  -0.005   0.005   0.006  -0.008  -0.010   0.006   0.004  -0.000   0.000   0.001  -0.036  -0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5499: real time    0.5503
    STRESS:  cpu time    0.2001: real time    0.2011
    FORCOR:  cpu time    0.0660: real time    0.0672
    FORHAR:  cpu time    0.0419: real time    0.0437
    MIXING:  cpu time    0.0031: real time    0.0032
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17429.71394-17077.80680-17034.00661  -180.85275  -334.20743  -140.03983
  Hartree  2344.01969  2655.44662  2686.12592  -140.77214  -289.91388  -146.98120
  E(xc)   -3988.94582 -3990.75983 -3985.83717     2.44242    -2.80651    -0.32117
  Local    2787.55224  2120.88100  2041.19722   316.57270   623.22709   292.21081
  n-local -2674.99461 -2674.99461 -2674.99461     0.00000     0.00000     0.00000
  augment  1410.21085  1410.21085  1410.21085     0.00000     0.00000     0.00000
  Kinetic 10492.99498 10496.42567 10493.00314    -3.72680     5.52975   -11.62896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.50808   -36.22859   -39.93274    -6.33657     1.82903    -6.76035
  in kB     -24.51310   -25.73528   -28.36655    -4.50124     1.29927    -4.80227
  external pressure =      -26.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.50 kB
  Total+kin.    -4.652      -6.826     -11.020      -2.226       1.057      -6.104

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :     2255.45
      direct lattice vectors                 reciprocal lattice vectors
    13.114278276  0.000000000  0.000000000     0.076252767  0.000000000  0.000000000
     0.000000000 13.114278276  0.000000000     0.000000000  0.076252767  0.000000000
     0.000000000  0.000000000 13.114278276     0.000000000  0.000000000  0.076252767

  length of vectors
    13.114278276 13.114278276 13.114278276     0.076252767  0.076252767  0.076252767


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.132E+02 0.409E+02 -.360E+02   0.137E+02 -.413E+02 0.366E+02   0.791E+00 -.126E+01 0.772E+00   -.473E-01 -.190E-01 -.459E-01
   -.115E+02 0.351E+02 -.637E+02   0.123E+02 -.357E+02 0.646E+02   -.926E+00 -.435E+00 0.128E+01   0.609E-01 -.149E-01 -.183E-01
   -.205E+01 -.538E+02 -.354E+02   0.143E+01 0.541E+02 0.349E+02   -.275E+00 0.109E+01 -.235E+00   -.628E-01 0.299E-01 0.781E-01
   -.512E+02 0.174E+02 -.329E+02   0.519E+02 -.167E+02 0.339E+02   -.371E+00 0.213E+00 -.684E+00   0.471E-01 -.464E-02 0.416E-02
   -.824E+02 0.260E+02 -.146E+02   0.823E+02 -.259E+02 0.144E+02   0.385E+00 -.645E+00 -.125E+01   0.728E-01 -.251E-01 -.903E-01
   -.794E+02 0.282E+01 0.546E+02   0.795E+02 -.308E+01 -.546E+02   0.193E+01 -.699E+00 -.663E+00   0.680E-01 0.699E-02 -.822E-01
   -.101E+02 -.521E+02 0.263E+02   0.107E+02 0.523E+02 -.265E+02   -.440E+00 0.119E+01 -.416E+00   0.690E-01 0.118E-01 0.551E-01
   0.726E+02 -.732E+02 0.101E+02   -.718E+02 0.731E+02 -.105E+02   0.200E+01 0.170E+01 -.877E+00   -.452E-01 -.224E-01 -.381E-01
   -.913E+02 -.242E+02 0.282E+02   0.908E+02 0.252E+02 -.268E+02   0.826E+00 0.265E+00 0.422E+00   0.552E-01 -.136E-01 -.401E-01
   0.175E+02 0.322E+02 0.226E+02   -.173E+02 -.320E+02 -.227E+02   0.910E-01 -.905E+00 -.189E+00   -.378E-01 -.121E-02 -.138E-01
   -.408E+02 -.440E+02 0.251E+02   0.402E+02 0.445E+02 -.251E+02   -.105E+01 0.558E+00 -.123E+01   0.569E-01 -.756E-02 -.519E-01
   -.296E+02 -.522E+02 -.482E+02   0.290E+02 0.523E+02 0.483E+02   0.704E+00 -.437E+00 0.341E+00   -.414E-01 0.298E-01 -.892E-02
   0.667E+02 -.338E+02 0.836E+01   -.671E+02 0.349E+02 -.905E+01   -.972E+00 -.202E+01 -.136E+00   -.732E-01 0.273E-01 0.493E-02
   -.236E+02 0.430E+01 -.193E+02   0.232E+02 -.521E+01 0.209E+02   -.379E+00 0.781E+00 0.321E+00   -.619E-01 -.237E-01 0.181E-01
   0.435E+02 0.119E+02 -.244E+01   -.437E+02 -.120E+02 0.210E+01   0.121E+01 0.607E+00 -.908E+00   -.540E-01 -.340E-01 -.556E-01
   0.387E+02 -.315E+02 -.427E+02   -.381E+02 0.301E+02 0.425E+02   -.426E+00 -.122E+01 0.200E+00   -.362E-01 -.173E-03 0.700E-01
   0.298E+02 -.308E+02 -.144E+02   -.301E+02 0.304E+02 0.147E+02   0.270E+00 -.454E+00 -.665E+00   -.210E-01 -.342E-01 -.660E-01
   -.794E+02 0.163E+02 0.137E+02   0.813E+02 -.151E+02 -.128E+02   -.294E+00 -.409E+00 0.130E+01   0.621E-01 -.400E-01 0.413E-01
   0.102E+03 0.584E+02 -.246E+02   -.102E+03 -.592E+02 0.261E+02   0.740E+00 -.676E+00 0.690E+00   -.134E-01 -.180E-01 0.472E-01
   0.567E+02 -.138E+02 -.500E+02   -.570E+02 0.140E+02 0.503E+02   -.131E+01 0.211E+01 -.430E+00   -.260E-01 0.238E-02 0.553E-01
   0.267E+02 0.160E+02 0.466E+02   -.276E+02 -.162E+02 -.469E+02   -.127E+01 0.272E-01 0.317E+00   -.603E-01 0.249E-01 -.848E-01
   -.477E+02 0.249E+02 0.311E+02   0.478E+02 -.254E+02 -.316E+02   -.912E+00 0.645E+00 -.784E+00   0.280E-01 -.419E-02 -.979E-01
   0.153E+03 0.403E+02 0.255E+02   -.154E+03 -.404E+02 -.269E+02   -.951E-01 -.935E+00 -.218E+01   -.303E-01 0.422E-01 -.837E-02
   0.302E+02 0.258E+02 -.308E+02   -.308E+02 -.258E+02 0.308E+02   0.295E+00 0.964E+00 -.686E+00   -.428E-01 -.217E-01 0.165E-01
   -.124E+02 -.138E+02 -.135E+02   0.128E+02 0.147E+02 0.141E+02   -.135E+01 0.206E+00 0.118E+01   -.587E-01 0.320E-01 -.562E-01
   -.154E+02 0.512E+02 0.296E+02   0.153E+02 -.517E+02 -.300E+02   -.500E+00 -.731E+00 -.756E+00   0.751E-02 -.251E-01 0.370E-01
   -.115E+02 -.110E+02 -.203E+02   0.120E+02 0.107E+02 0.201E+02   -.127E+01 -.546E+00 0.861E+00   0.728E-01 -.278E-01 -.939E-01
   0.351E+02 -.980E+00 0.215E+02   -.372E+02 0.249E+01 -.191E+02   -.575E+00 -.552E-01 -.213E+00   -.206E-01 -.487E-01 -.119E-01
   0.369E+02 0.554E+02 -.514E+02   -.377E+02 -.564E+02 0.512E+02   -.365E+00 -.207E+00 -.369E+00   -.446E-01 -.204E-01 -.194E-01
   0.166E+02 0.339E+02 0.500E+02   -.167E+02 -.340E+02 -.503E+02   -.921E+00 0.588E+00 0.277E+00   -.112E-01 -.465E-02 -.379E-01
   -.959E+01 -.199E+02 -.152E+02   0.982E+01 0.202E+02 0.153E+02   -.980E+00 -.395E+00 0.759E+00   0.253E-01 -.321E-01 0.124E-01
   0.647E+02 0.753E+01 0.507E+02   -.645E+02 -.757E+01 -.506E+02   0.519E-01 0.647E+00 -.149E+01   -.857E-01 0.142E-01 0.574E-01
   -.107E+03 0.858E+02 -.768E+02   0.107E+03 -.862E+02 0.764E+02   -.162E+00 0.360E+00 0.948E+00   0.105E+00 0.268E-01 0.959E-01
   -.793E+02 0.730E+02 0.459E+02   0.803E+02 -.722E+02 -.455E+02   0.583E+00 0.241E-01 -.623E+00   0.961E-01 -.629E-01 -.192E-01
   0.699E+02 0.860E+01 -.181E+02   -.705E+02 -.880E+01 0.166E+02   0.808E+00 0.151E+00 0.137E+01   -.118E+00 0.133E-01 -.989E-01
   -.153E+03 0.548E+02 -.151E+02   0.155E+03 -.557E+02 0.147E+02   0.715E+00 -.154E+00 -.108E+01   0.470E-01 0.424E-01 -.180E-02
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 -----------------------------------------------------------------------------------------------
   -.566E+00 0.441E+01 -.476E+01   -.185E-12 0.231E-12 -.277E-12   0.529E+00 -.449E+01 0.490E+01   0.467E-01 0.805E-01 -.135E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.08609      8.52900      1.36064         1.180900     -1.681657      1.380658
     11.37930     11.56120      4.88892        -0.047157     -1.065224      2.169624
      4.97365      1.55431      8.19006        -0.960292      1.415509     -0.624717
      0.02273      6.45568      3.36603         0.405173      0.899461      0.327293
     12.96584      3.36179      0.20660         0.329386     -0.547695     -1.460785
     12.67876      0.06644      0.22128         2.162122     -0.949296     -0.809202
     12.92082      9.67301      9.97396         0.220776      1.418241     -0.556370
      7.98448      4.84845      1.63743         2.720065      1.554158     -1.232214
     12.99712      3.12823      3.23397         0.389383      1.185152      1.752433
      5.08323      4.97344      4.99275         0.209368     -0.726997     -0.297478
      0.00914     12.97311      3.50012        -1.536262      1.090896     -1.325569
      4.84119      1.59964      4.90603         0.077029     -0.303617      0.428509
      5.20835     11.62570     11.56801        -1.447657     -0.990235     -0.827374
      6.57417      9.75471      6.41404        -0.892472     -0.156586      1.922305
      6.43443      6.53380     13.08180         0.995114      0.442576     -1.304600
      8.11197     11.80069      8.19577         0.110608     -2.550581      0.090086
      9.73397      6.80065      0.03956        -0.036245     -0.845190     -0.434761
     11.40331      8.15282      8.07771         1.680656      0.668739      2.234876
      3.03023      9.90483      6.42502         0.231464     -1.442352      2.205017
      8.43154      4.79816      8.25816        -1.715473      2.303732     -0.099686
      5.23153     11.48145      1.68990        -2.176355     -0.216632     -0.055294
     11.39027      1.63740      1.90987        -0.796088      0.125455     -1.362310
      8.08327      1.74294      5.22090        -0.940017     -1.014585     -3.535285
      6.77949      6.47784      6.64161        -0.308271      0.952283     -0.602967
      6.61703     12.93037      3.04666        -1.028553      1.082086      1.687394
      9.93628      6.63964      9.88924        -0.597264     -1.209905     -1.060433
      0.12605      6.68868     13.07970        -0.688574     -0.863000      0.520791
      8.29437      8.13839      4.72579        -2.722676      1.409915      2.168765
      8.25817      8.25468     11.48468        -1.281848     -1.285724     -0.604970
      3.45642      9.65867      3.31715        -1.088439      0.500852     -0.075675
      9.83005      9.98687      6.52279        -0.721470     -0.137976      0.782396
      6.45593      3.32503     10.02433         0.191422      0.616100     -1.360601
     13.01479      0.01029      6.56300         0.103794     -0.013060      0.601996
      1.36638      4.72321     11.54297         1.702868      0.742811     -0.240568
      6.55482      9.90243     12.95303         0.073602     -0.037141     -0.196000
     12.78978      9.82081      3.45445         3.589141     -1.010607     -1.424754
      4.85937      1.68086      1.75607         0.128745     -1.793393     -0.085647
      8.37139      4.93862     11.33700        -2.307759      1.473911      2.092069
      9.88391      3.48555      0.10221        -0.905764     -0.199766      0.376774
     11.37588     11.28304      1.61725         0.117377      2.525872     -0.524594
      4.50788     11.34175      8.13251         2.344115      0.414219     -0.013744
      1.69747      8.03588      1.93976        -0.693502      0.573595     -1.291990
      5.11160      1.40935     11.68867        -1.744901      2.668595     -1.646088
     11.24007      8.21583      4.98820         3.614434     -0.072115      0.179334
     11.45019      1.76992     11.69433        -0.870756     -0.976824      0.535848
      9.75450      3.32858      3.27895         0.004252     -0.800054      0.016327
      3.16265      2.96607      0.16900         0.534556      1.456849     -1.857069
      4.96715      8.12159      5.03349         0.704550     -0.413718     -1.318516
     11.53219      5.37121      1.67329        -0.330300     -2.246281     -0.183421
      9.55558      0.10172      6.60770         1.632558     -1.290225     -0.555774
      8.15530      8.42775      8.03738         0.944494     -2.170292      0.544784
      1.71897      8.21406     11.38911        -2.339958     -0.416557     -0.074126
      9.98084      9.40425      9.86031        -1.097922      3.114419     -1.564042
      1.70281     11.57535      1.53590        -1.736850     -1.452739      2.377601
      4.85503     11.15700      5.09754        -1.106291      1.343686     -2.527280
      3.27577     12.89611      3.49657         0.331978      1.388347     -1.240945
      3.01772      9.78564      9.66293         0.659896      0.373653      1.247241
      8.18192      4.97400      4.93551         0.135749     -0.166446      0.040031
      1.92913      4.90781      4.95766        -2.626496     -0.089793      0.450234
      9.73300      3.22263      6.39565         2.507605      1.248397      2.116436
      3.08354      6.35065      9.64444         1.123293      0.899835      1.782279
     13.08392      3.23593      6.43743         0.214731     -0.153516      0.736991
      9.70328     12.83469      3.47384        -0.483972      2.425044     -1.466656
      6.51831      9.77275      9.68387         0.359325      1.463065      0.712302
     10.26307      6.57119      6.62179        -5.460741     -1.450768     -0.520374
      1.24486      1.52643      1.83441         2.649739      0.151051     -0.410797
      1.39237      8.12211      8.12954         1.973218      1.117222      0.485920
      6.72465      6.58211      3.04331        -1.328785      0.453362      1.886705
      6.58442      0.04721      9.65376        -0.326893     -0.485472      0.890968
     10.00999      3.40713      9.97224        -0.979919     -0.555140     -1.702433
      4.93040      7.99176      8.12768         0.362061      1.501363      0.414335
      3.13205      9.68307      0.24321         1.769597      1.299340     -1.540335
      1.35930      1.38170     11.34803         0.781779      1.402267      1.921397
      1.69104      8.16426      5.05977        -0.007845     -0.066310     -1.280124
     13.10113      9.80844     12.88343        -0.255470      0.861136      1.699345
      3.23358     13.05536      0.12548         0.877102      0.286796     -0.718671
      3.51392      6.44553      3.38170        -0.399643      0.967395     -0.555719
      3.33610      6.69479     12.91223        -0.405941     -1.443792      2.329626
      8.30946      1.67309     11.29764        -2.032332      1.777342      2.853671
      1.47262      5.05622      8.00270         0.890478     -2.733279      1.868371
     13.10141      6.52554      6.62761        -1.055901      0.027517     -2.191064
      3.30176      3.34739      3.51992         0.265889     -2.186362     -1.791459
      9.61456      6.73568      3.35965         1.996017     -2.420937     -1.615174
      6.48252      3.16285      3.26587         0.381377      1.603208      2.518300
      8.35874      1.90682      8.30211        -2.568675     -1.361179     -0.241105
     12.82367      3.17172      9.88193         2.918056      0.566211     -2.251096
      2.86453      3.28502      9.52655         2.377871     -0.319971      1.710056
      8.17294     11.40049      1.47561         0.975491      0.698071      0.789380
      1.47808     11.40796      4.93094         1.159255     -0.054792      0.802283
      5.03912      4.90620      1.80906        -2.044682     -0.142721     -2.434005
      9.97266      9.73152      3.33579        -4.832848      2.805545      0.199897
     12.93607      9.87073      6.60333        -0.431254      1.095687      0.671728
      1.84538      4.78001      1.48271        -2.122719      1.266522      1.946267
      6.35056     13.05181      6.26890         0.421231      1.257114      3.432438
      4.71474      8.28760     11.27380         2.121838     -0.515884      0.508130
      3.23297     13.06406      9.79651         0.000920      0.719293      0.982569
      9.63431      0.22792      0.19833         1.313428     -0.460661     -0.520976
      5.02558      4.99856      7.98695         0.347635     -1.879765      2.787382
      8.50398     11.38715     11.37433        -4.410852      3.197447     -1.847146
     11.23554     11.76087      8.43194         0.721069     -1.946388     -1.303115
     12.95719      6.65254      9.90585         0.760837     -1.961652     -1.047527
     11.32221      1.56073      4.90503         0.684426     -0.028017      0.113031
      5.17332      8.19388      1.47747        -2.283641     -0.491853      1.575354
     11.12623     11.76037     11.38510         3.640474      0.295271      0.988234
      3.39073      3.08846      6.49227        -0.026944      1.163537      1.586973
      1.69954     11.55146     11.61843        -1.164855     -0.277674     -1.114997
      1.36095     11.62959      8.50556         0.479121     -2.195258     -2.328375
      3.53360      6.43501      6.62554        -2.249730      0.822686     -1.553013
      1.57097      1.61358      8.13368        -0.938808     -0.857277      0.103461
      7.97564      1.85442      1.77697         2.827881     -2.805615     -1.574641
     11.50942      7.99188     11.57127        -0.056981      1.137032     -0.008332
      6.73822      3.46373      6.56466        -2.652535     -1.920888      0.688823
      6.77264      0.15715     13.02935        -0.425891     -1.992407      1.149033
     11.42808      1.54737      7.97570         0.104745      1.279158      1.820837
      3.18900      0.00635      6.63954        -0.484701      0.184709     -0.496078
      4.75746      4.93069     11.68164         1.750862     -0.770415     -1.952061
     11.15687      8.30116      1.81569         2.769976     -1.634089     -3.201794
     11.33764      4.66356      4.94818         2.036775      2.130916     -1.856521
      9.86986      0.30067      9.88709        -1.185643     -1.869897     -1.518345
      7.84055     11.27795      5.07009         3.310141      0.894885     -2.325598
      6.54788      9.75544      3.29660         0.819848      0.177776     -1.400158
     11.51875      4.95998     11.44816        -0.409628      1.156196      1.701820
     11.46894      4.78518      8.08181         0.846023      0.611885      1.613453
     12.89263     13.03017      9.88977         0.922444      1.132552      0.029838
      9.94165     10.05951     12.60678        -0.153362     -3.393738      4.728511
      1.60991      1.64371      5.06615         0.113698     -1.133694     -1.557527
      6.66569      6.68965      9.91347        -0.451027     -1.651502     -0.650817
      6.57112      3.45062      0.12679        -0.714311     -1.523798     -0.921930
 -----------------------------------------------------------------------------------
    total drift:                                0.009684     -0.003030      0.005722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.01182535 eV

  energy  without entropy=    -1438.00676210  energy(sigma->0) =    -1438.01013760
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0996: real time    0.2185


--------------------------------------------------------------------------------------------------------


           RANDOM_SEED =         467717929                0                0
scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0246: real time    0.0682

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.011825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.613138 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.1172: real time    0.1777
    FEWALD:  cpu time    0.0092: real time    0.0095

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4623.33       4588.73

    ORTHCH:  cpu time    0.2692: real time    0.2693
     LOOP+:  cpu time   73.8919: real time   74.8392


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0837
    SETDIJ:  cpu time    0.0258: real time    0.0265
     EDDAV:  cpu time    2.3809: real time    2.3811
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5068: real time    2.5557

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.3625728E+00  (-0.7519807E+01)
 number of electron     896.0000293 magnetization 
 augmentation part      199.5532971 magnetization 

  free energy =  -0.143764928181E+04  energy without entropy=  -0.143764932913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0799
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.7358: real time    2.7361
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0029: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.8770: real time    2.9062

 eigenvalue-minimisations  :  1216
 total energy-change (2. order) :-0.4464955E+00  (-0.5285898E+00)
 number of electron     896.0000293 magnetization 
 augmentation part      199.5613221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8303
  2.5916  2.0218  1.5451  1.5451  1.0396  0.7320  0.7320  0.7263  0.4798  0.4798
  0.4103  0.4103  0.3179  0.3179  0.2657  0.2530  0.2475

  free energy =  -0.143809577735E+04  energy without entropy=  -0.143809221067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0639
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5757: real time    3.5759
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0033: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.7096: real time    3.7304

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2669012E-01  (-0.4701914E-01)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5674819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8276
  2.5916  2.0221  1.5486  1.5486  1.0431  0.7367  0.7367  0.7446  0.7446  0.4779
  0.4779  0.4109  0.4109  0.3178  0.3178  0.2660  0.2534  0.2470

  free energy =  -0.143812246746E+04  energy without entropy=  -0.143811956113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0616
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4598: real time    3.4601
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0597
    MIXING:  cpu time    0.0038: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.5932: real time    3.6134

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) : 0.2829778E-02  (-0.6821181E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5598216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8620
  2.5917  2.0067  1.5205  1.5205  1.5345  1.1842  1.0263  0.7357  0.7357  0.4745
  0.4745  0.4120  0.4120  0.3508  0.3183  0.3183  0.2668  0.2554  0.2396

  free energy =  -0.143811963769E+04  energy without entropy=  -0.143811558202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0746
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3152: real time    3.3155
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0038: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.4412: real time    3.4819

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) : 0.3667737E-02  (-0.4671137E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5554966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8757
  2.5907  2.2775  2.0191  1.5501  1.5501  1.0434  1.0434  0.7413  0.7413  0.4971
  0.4782  0.4782  0.4140  0.4140  0.3193  0.3193  0.2877  0.2707  0.2561  0.2229

  free energy =  -0.143811596995E+04  energy without entropy=  -0.143811187327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0628
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4285: real time    3.4288
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0039: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.5632: real time    3.5833

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.2294805E-02  (-0.2985395E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5500921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8547
  2.5902  2.2536  2.0172  1.5319  1.5319  1.0478  1.0478  0.7519  0.7519  0.5858
  0.4707  0.4707  0.4206  0.4206  0.4036  0.3204  0.3204  0.2563  0.2669  0.2669
  0.2206

  free energy =  -0.143811367515E+04  energy without entropy=  -0.143811086916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4166: real time    3.4169
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0037: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.5504: real time    3.5714

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) : 0.6817512E-03  (-0.6612708E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5548403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8479
  2.6016  2.2982  2.0185  1.5311  1.5311  1.0337  1.0337  0.7428  0.7428  0.6717
  0.6717  0.4762  0.4762  0.4096  0.4096  0.3364  0.3154  0.3154  0.2937  0.2723
  0.2562  0.2158

  free energy =  -0.143811299339E+04  energy without entropy=  -0.143810961916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3147: real time    3.3150
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0038: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    3.4483: real time    3.4700

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) : 0.2002011E-03  (-0.2028297E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5581006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8562
  2.6257  2.3733  2.0241  1.5303  1.5303  1.0122  1.0122  1.0305  0.8697  0.7618
  0.7618  0.4787  0.4787  0.4132  0.4132  0.3470  0.3470  0.3268  0.3268  0.2563
  0.2738  0.2824  0.2160

  free energy =  -0.143811279319E+04  energy without entropy=  -0.143810907796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1067
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.2213: real time    3.2215
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0044: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    3.3946: real time    3.4203

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) : 0.2097062E-03  (-0.1389114E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5582672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8626
  2.6318  2.4929  2.0149  1.5299  1.5299  1.2473  1.2473  1.0237  0.8741  0.7486
  0.7486  0.4863  0.4863  0.4229  0.4229  0.4140  0.4140  0.3242  0.3242  0.3007
  0.2562  0.2731  0.2731  0.2158

  free energy =  -0.143811258349E+04  energy without entropy=  -0.143810922792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.0544: real time    2.0546
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1249: real time    2.1439

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.7573270E-04  (-0.4422655E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5582672 magnetization 

  free energy =  -0.143811250775E+04  energy without entropy=  -0.143810906962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0040: real time    0.0040
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17434.67826-17063.78303-17042.61599  -166.51784  -330.85200  -138.99758
  Hartree  2340.47772  2665.32858  2680.18827  -129.63875  -289.43921  -147.23622
  E(xc)   -3988.85582 -3990.45808 -3985.77588     2.57950    -2.84890    -0.06832
  Local    2795.58504  2096.77615  2055.63992   290.77927   620.35997   291.15149
  n-local -2674.80921 -2674.80921 -2674.80921     0.00000     0.00000     0.00000
  augment  1410.16497  1410.16497  1410.16497     0.00000     0.00000     0.00000
  Kinetic 10492.62597 10495.61998 10492.20888    -3.89451     5.58250   -11.75460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.12107   -36.79210   -40.63050    -6.69234     2.80235    -6.90522
  in kB     -24.94854   -26.13557   -28.86221    -4.75396     1.99067    -4.90518
  external pressure =      -26.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.95 kB
  Total+kin.    -5.160      -7.105     -11.582      -2.465       1.477      -5.935


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.11250775 eV

  energy  without entropy=    -1438.10906962  energy(sigma->0) =    -1438.11136171
 
 d Force = 0.9958666E-01[-0.386E-01, 0.238E+00]  d Energy = 0.1006824E+00-0.110E-02
 d Force =-0.4501234E+00[-0.264E+01, 0.174E+01]  d Ewald  =-0.4498519E+00-0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.112508  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.713820 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5690: real time    0.6216
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4620.38       4586.91

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 0.997 BETA= 0.000
     LOOP+:  cpu time   34.1960: real time   34.5762


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0559
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7594: real time    3.7597
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    3.8876: real time    3.9062

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4180944E-01  (-0.2377082E-01)
 number of electron     896.0000278 magnetization 
 augmentation part      199.6698413 magnetization 

  free energy =  -0.143815439293E+04  energy without entropy=  -0.143814818756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4686: real time    2.4689
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.5958: real time    2.6236

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3155294E-01  (-0.3508530E-01)
 number of electron     896.0000278 magnetization 
 augmentation part      199.5381548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8390
  2.6238  2.5467  1.9705  1.5427  1.5427  1.2706  1.2706  1.0530  0.8792  0.7464
  0.7464  0.6726  0.5011  0.5011  0.4153  0.4153  0.4331  0.4331  0.3593  0.3223
  0.3223  0.2890  0.2717  0.2562  0.2497  0.1792

  free energy =  -0.143818594587E+04  energy without entropy=  -0.143817990346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0669
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5751: real time    3.5755
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0048: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    3.7028: real time    3.7351

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6381964E-03  (-0.2947640E-02)
 number of electron     896.0000278 magnetization 
 augmentation part      199.5441983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8281
  2.6152  2.5501  1.9656  1.5485  1.5485  1.2742  1.2742  1.0343  0.8786  0.7377
  0.7377  0.6204  0.6204  0.5034  0.5034  0.4507  0.4507  0.4002  0.4002  0.3580
  0.3159  0.3159  0.2898  0.2720  0.2562  0.2488  0.1871

  free energy =  -0.143818658406E+04  energy without entropy=  -0.143818097778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0589
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4246: real time    3.4249
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0054: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    3.5586: real time    3.5753

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) : 0.1176559E-04  (-0.3374493E-03)
 number of electron     896.0000278 magnetization 
 augmentation part      199.5463961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8315
  2.6092  2.5533  1.9697  1.5667  1.5667  1.2741  1.2741  1.0102  0.8226  0.8226
  0.9040  0.7268  0.7268  0.5040  0.5040  0.5379  0.4335  0.4335  0.4030  0.4030
  0.3580  0.3161  0.3161  0.2898  0.2720  0.2562  0.2488  0.1798

  free energy =  -0.143818657230E+04  energy without entropy=  -0.143818104700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0589
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.7305: real time    2.7307
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0055: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    2.8568: real time    2.8825

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) : 0.1331957E-03  (-0.8494533E-04)
 number of electron     896.0000278 magnetization 
 augmentation part      199.5497486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8438
  2.6252  2.5471  1.9734  1.5984  1.5984  1.2270  1.2270  1.0718  1.0718  0.9869
  0.9869  0.7559  0.7559  0.6645  0.5122  0.5122  0.4121  0.4121  0.4402  0.4171
  0.4171  0.3580  0.3178  0.3178  0.2886  0.2718  0.2562  0.2488  0.1986

  free energy =  -0.143818643910E+04  energy without entropy=  -0.143818087813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0608
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    1.9144: real time    1.9146
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    1.9768: real time    2.0034

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.7134176E-04  (-0.2775993E-04)
 number of electron     896.0000278 magnetization 
 augmentation part      199.5497486 magnetization 

  free energy =  -0.143818636776E+04  energy without entropy=  -0.143818079719E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0058: real time    0.0059
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17438.63899-17049.62300-17051.06907  -152.11304  -328.23579  -137.94375
  Hartree  2337.62178  2675.64933  2674.45691  -118.20791  -289.55987  -147.28211
  E(xc)   -3988.78595 -3990.15434 -3985.74137     2.71087    -2.86180     0.15437
  Local    2801.95985  2072.17367  2069.77000   264.62861   618.77370   289.73739
  n-local -2674.89276 -2674.89276 -2674.89276     0.00000     0.00000     0.00000
  augment  1410.08645  1410.08645  1410.08645     0.00000     0.00000     0.00000
  Kinetic 10492.54627 10495.00377 10491.46001    -4.05551     5.52854   -11.71900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.73482   -37.38835   -41.56131    -7.03698     3.64477    -7.05309
  in kB     -25.38452   -26.55912   -29.52342    -4.99877     2.58909    -5.01022
  external pressure =      -27.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.46 kB
  Total+kin.    -5.656      -7.430     -12.302      -2.720       1.803      -5.780


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.18636776 eV

  energy  without entropy=    -1438.18079719  energy(sigma->0) =    -1438.18451091
 
 d Force = 0.7266703E-01[-0.646E-01, 0.210E+00]  d Energy = 0.7386001E-01-0.119E-02
 d Force =-0.1746818E+01[-0.393E+01, 0.437E+00]  d Ewald  =-0.1746604E+01-0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.186368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.787680 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5303: real time    0.5820
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4617.98       4587.75

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   20.5309: real time   20.7936


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0581
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7452: real time    3.7456
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.8936

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4329757E-01  (-0.3656143E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.5490142 magnetization 

  free energy =  -0.143822973667E+04  energy without entropy=  -0.143821883517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0630
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.5644: real time    3.5648
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0059: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    3.6924: real time    3.7213

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3159887E-02  (-0.3928252E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.5472387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8402
  2.6507  2.5457  1.8881  1.6062  1.5432  1.5432  1.3001  1.3001  1.0665  1.0665
  0.9313  0.7550  0.7550  0.6553  0.6553  0.4997  0.4997  0.4122  0.4122  0.4477
  0.4477  0.3892  0.3576  0.3576  0.3295  0.3295  0.2906  0.2299  0.2701  0.2559
  0.2559

  free energy =  -0.143823289656E+04  energy without entropy=  -0.143822199489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0593
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.3846: real time    3.3849
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0065: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.5116: real time    3.5377

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.6706774E-05  (-0.2770417E-03)
 number of electron     896.0000295 magnetization 
 augmentation part      199.5474554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8418
  2.6460  2.5457  1.8988  1.6269  1.5608  1.5608  1.3355  1.3355  1.0670  1.0670
  0.9312  0.7600  0.7600  0.7515  0.7515  0.5163  0.5163  0.4632  0.4632  0.4262
  0.4262  0.4178  0.4178  0.3735  0.3735  0.3225  0.3225  0.2890  0.2296  0.2701
  0.2561  0.2557

  free energy =  -0.143823290326E+04  energy without entropy=  -0.143822179185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0604
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1081: real time    2.1082
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1776: real time    2.1960

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.7118062E-05  (-0.3356043E-04)
 number of electron     896.0000295 magnetization 
 augmentation part      199.5474554 magnetization 

  free energy =  -0.143823289614E+04  energy without entropy=  -0.143822175031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0061: real time    0.0061
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17441.48280-17035.44022-17059.38977  -137.76666  -326.34264  -136.91328
  Hartree  2336.07917  2686.42970  2668.75734  -106.82959  -290.16864  -146.92970
  E(xc)   -3988.72901 -3989.84730 -3985.71099     2.83572    -2.84587     0.35088
  Local    2805.99511  2047.28621  2083.96216   238.66256   618.35086   287.82353
  n-local -2675.22935 -2675.22935 -2675.22935     0.00000     0.00000     0.00000
  augment  1410.00786  1410.00786  1410.00786     0.00000     0.00000     0.00000
  Kinetic 10492.86395 10494.73523 10490.83107    -4.20371     5.39326   -11.52811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.12654   -37.68935   -42.40315    -7.30169     4.38698    -7.19668
  in kB     -25.66279   -26.77294   -30.12143    -5.18681     3.11632    -5.11222
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.83 kB
  Total+kin.    -5.977      -7.571     -12.948      -2.943       2.061      -5.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23289614 eV

  energy  without entropy=    -1438.22175031  energy(sigma->0) =    -1438.22918087
 
 d Force = 0.4713052E-01[-0.902E-01, 0.184E+00]  d Energy = 0.4652838E-01 0.602E-03
 d Force =-0.3018184E+01[-0.519E+01,-0.848E+00]  d Ewald  =-0.3018063E+01-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.232896  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.834209 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5211: real time    0.5776
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4620.66       4588.73

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2002: real time   15.4273


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0566
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5745: real time    3.5747
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7018: real time    3.7213

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1538359E-01  (-0.3870362E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.5517686 magnetization 

  free energy =  -0.143824828686E+04  energy without entropy=  -0.143822919380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0630
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5962: real time    3.5965
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7323: real time    3.7523

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4345499E-02  (-0.5210327E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.5587476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8474
  2.6438  2.5450  1.8675  1.8675  1.6189  1.6189  1.3423  1.3423  1.1485  1.1485
  0.8856  0.8856  0.9369  0.7577  0.7577  0.5656  0.5656  0.4997  0.4997  0.5340
  0.4693  0.4072  0.4072  0.3873  0.3873  0.3625  0.3625  0.3806  0.3034  0.2946
  0.2705  0.2373  0.2568  0.2553

  free energy =  -0.143825263236E+04  energy without entropy=  -0.143823353933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0637
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3791: real time    3.3794
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5172: real time    3.5385

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.8107765E-04  (-0.3477879E-03)
 number of electron     896.0000339 magnetization 
 augmentation part      199.5525423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8470
  2.6252  2.5333  1.8365  1.8365  1.6314  1.6314  1.4154  1.3294  1.3294  0.9459
  0.9459  0.9665  0.9665  0.7474  0.7474  0.6409  0.6409  0.5119  0.5119  0.5246
  0.5246  0.4310  0.4310  0.4561  0.3961  0.3805  0.3805  0.3495  0.3495  0.2999
  0.2999  0.2702  0.2434  0.2601  0.2559

  free energy =  -0.143825271343E+04  energy without entropy=  -0.143823362280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0629
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1610: real time    2.1612
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2312: real time    2.2520

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2712317E-05  (-0.4689204E-04)
 number of electron     896.0000339 magnetization 
 augmentation part      199.5525423 magnetization 

  free energy =  -0.143825271072E+04  energy without entropy=  -0.143823363851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17443.11480-17021.35517-17067.60825  -123.60187  -325.13851  -135.93005
  Hartree  2335.45486  2696.99281  2663.44547   -95.78895  -291.38627  -146.37640
  E(xc)   -3988.68964 -3989.54057 -3985.69434     2.94957    -2.80057     0.51551
  Local    2808.13860  2022.93768  2097.93427   213.26370   619.16775   285.68387
  n-local -2675.73280 -2675.73280 -2675.73280     0.00000     0.00000     0.00000
  augment  1409.96101  1409.96101  1409.96101     0.00000     0.00000     0.00000
  Kinetic 10493.39169 10494.64602 10490.20720    -4.31377     5.20182   -11.21841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.22256   -37.72250   -43.11892    -7.49131     5.04422    -7.32548
  in kB     -25.73099   -26.79649   -30.62987    -5.32152     3.58320    -5.20371
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.04 kB
  Total+kin.    -6.070      -7.551     -13.493      -3.137       2.265      -5.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.25271072 eV

  energy  without entropy=    -1438.23363851  energy(sigma->0) =    -1438.24635332
 
 d Force = 0.2077695E-01[-0.118E+00, 0.159E+00]  d Energy = 0.1981458E-01 0.962E-03
 d Force =-0.4234713E+01[-0.638E+01,-0.209E+01]  d Ewald  =-0.4234659E+01-0.537E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1744


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.252711  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.854023 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5238: real time    0.6038
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4622.34       4584.38

    ORTHCH:  cpu time    0.2647: real time    0.2647
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.1326: real time   15.4245


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7063: real time    3.7066
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8328: real time    3.8650

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.9691379E-02  (-0.3954317E-02)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5582129 magnetization 

  free energy =  -0.143824302205E+04  energy without entropy=  -0.143821470614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6430: real time    3.6433
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7720: real time    3.7981

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4705660E-02  (-0.5477318E-02)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5506164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8490
  2.5664  2.5664  2.0343  2.0343  1.5636  1.5636  1.4388  1.3099  1.3099  1.1240
  1.1240  0.9444  0.9444  0.8078  0.8078  0.7319  0.7319  0.5968  0.5139  0.5139
  0.4101  0.4101  0.5057  0.5057  0.4327  0.4327  0.3793  0.3793  0.3858  0.3858
  0.3252  0.3143  0.2909  0.2383  0.2706  0.2563  0.2616

  free energy =  -0.143824772771E+04  energy without entropy=  -0.143821939416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4239: real time    3.4242
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5524: real time    3.5790

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.9371429E-04  (-0.3468733E-03)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5540530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8515
  2.5587  2.5587  2.1285  2.1285  1.6525  1.4935  1.4935  1.2802  1.2802  1.0932
  1.0932  0.9109  0.9109  1.0218  0.8903  0.7576  0.7576  0.5683  0.5683  0.4268
  0.4268  0.5168  0.5168  0.5225  0.4930  0.4085  0.4085  0.2348  0.2563  0.2708
  0.2599  0.2906  0.3128  0.3373  0.3762  0.3762  0.3928  0.3849

  free energy =  -0.143824782143E+04  energy without entropy=  -0.143821977642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1269: real time    2.1271
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1972: real time    2.2156

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.9281532E-05  (-0.4231086E-04)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5540530 magnetization 

  free energy =  -0.143824783071E+04  energy without entropy=  -0.143821971383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5626: real time    0.5627
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17443.46318-17007.49303-17075.75739  -109.73786  -324.57152  -135.00752
  Hartree  2336.14420  2707.69210  2657.81464   -85.20292  -292.98421  -145.54810
  E(xc)   -3988.67162 -3989.24485 -3985.69115     3.05605    -2.73288     0.64958
  Local    2807.74047  1998.73361  2112.33219   188.68542   620.88939   283.26497
  n-local -2676.41444 -2676.41444 -2676.41444     0.00000     0.00000     0.00000
  augment  1409.89387  1409.89387  1409.89387     0.00000     0.00000     0.00000
  Kinetic 10494.12453 10494.78777 10489.62700    -4.38862     5.00074   -10.80359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.27765   -37.67645   -43.82676    -7.58794     5.60153    -7.44465
  in kB     -25.77013   -26.76378   -31.13270    -5.39015     3.97909    -5.28837
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -9.21 kB
  Total+kin.    -6.114      -7.507     -14.022      -3.291       2.406      -5.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.24783071 eV

  energy  without entropy=    -1438.21971383  energy(sigma->0) =    -1438.23845842
 
 d Force =-0.4656186E-02[-0.142E+00, 0.133E+00]  d Energy =-0.4880011E-02 0.224E-03
 d Force =-0.5364880E+01[-0.749E+01,-0.324E+01]  d Ewald  =-0.5364903E+01 0.232E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.247831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.849143 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5284: real time    0.6092
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36840.80 KBytes
  max/ min on nodes  :       4620.52       4587.19

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2938: real time   15.5870


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0860
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7059: real time    3.7061
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8821

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3204148E-01  (-0.4068832E-02)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5561890 magnetization 

  free energy =  -0.143821577994E+04  energy without entropy=  -0.143817893543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0663
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6417: real time    3.6420
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8033

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5243489E-02  (-0.5915473E-02)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5468030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8502
  2.5857  2.4844  2.2644  2.2644  1.7794  1.2698  1.2698  1.2899  1.2899  1.0461
  0.9377  0.9377  0.7611  0.7611  0.6442  0.6442  0.6233  0.5919  0.4640  0.4640
  0.3749  0.3749  0.2438  0.2438  0.2714  0.2714  0.4762  0.4476  0.4476  0.4221
  0.4221  0.3052  0.3301  0.3819  0.3706

  free energy =  -0.143822102343E+04  energy without entropy=  -0.143818422317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0618
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5142: real time    3.5146
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6522: real time    3.6704

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.7617053E-04  (-0.4539250E-03)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5544848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8500
  2.5870  2.4402  2.2533  2.2533  1.7866  1.3345  1.3345  1.3234  1.3234  1.0285
  0.8920  0.8920  0.7590  0.7590  0.7845  0.7845  0.6021  0.6021  0.5502  0.5502
  0.4548  0.4548  0.3552  0.3552  0.2442  0.2442  0.2710  0.2710  0.4392  0.4392
  0.3075  0.3304  0.4121  0.4121  0.3836  0.3836

  free energy =  -0.143822109960E+04  energy without entropy=  -0.143818405867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0595
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3407: real time    2.3409
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4026: real time    2.4274

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.7968119E-06  (-0.6409245E-04)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5544848 magnetization 

  free energy =  -0.143822109881E+04  energy without entropy=  -0.143818411705E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17442.48134-16993.98050-17083.87323   -96.28883  -324.57531  -134.15070
  Hartree  2337.53811  2718.28248  2652.64590   -74.89452  -294.78076  -144.73845
  E(xc)   -3988.71077 -3989.00013 -3985.73689     3.14892    -2.63826     0.75128
  Local    2805.27160  1974.95094  2126.22580   164.84801   623.27281   280.91072
  n-local -2677.01757 -2677.01757 -2677.01757     0.00000     0.00000     0.00000
  augment  1409.73115  1409.73115  1409.73115     0.00000     0.00000     0.00000
  Kinetic 10494.83921 10494.98147 10488.91810    -4.41004     4.80751   -10.30176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.46108   -37.68363   -44.73821    -7.59646     6.08599    -7.52892
  in kB     -25.90043   -26.76888   -31.78015    -5.39621     4.32323    -5.34823
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -9.48 kB
  Total+kin.    -6.225      -7.534     -14.682      -3.406       2.507      -5.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.22109881 eV

  energy  without entropy=    -1438.18411705  energy(sigma->0) =    -1438.20877155
 
 d Force =-0.2664335E-01[-0.164E+00, 0.110E+00]  d Energy =-0.2673190E-01 0.885E-04
 d Force =-0.6378680E+01[-0.847E+01,-0.429E+01]  d Ewald  =-0.6378788E+01 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1376


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.221099  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.822411 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5253: real time    0.5794
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4621.08       4585.22

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6088: real time   15.8952


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0579
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7419: real time    3.7423
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8698: real time    3.8908

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5047365E-01  (-0.4028218E-02)
 number of electron     896.0000487 magnetization 
 augmentation part      199.5501181 magnetization 

  free energy =  -0.143817062595E+04  energy without entropy=  -0.143812540646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0641
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6437: real time    3.6441
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8033

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5491117E-02  (-0.6207773E-02)
 number of electron     896.0000487 magnetization 
 augmentation part      199.5550691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8401
  2.5880  2.4459  2.2589  2.2589  1.7597  1.3402  1.3402  1.3507  1.3507  1.0683
  0.8789  0.8789  0.9388  0.9388  0.7410  0.7410  0.5733  0.5733  0.6239  0.6239
  0.4521  0.4521  0.3620  0.3620  0.4749  0.4749  0.2383  0.2475  0.2722  0.2722
  0.4127  0.4127  0.4205  0.4205  0.3119  0.3771  0.3341  0.3534

  free energy =  -0.143817611707E+04  energy without entropy=  -0.143813091856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0666
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4093: real time    3.4097
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5511: real time    3.5706

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2194533E-03  (-0.3658376E-03)
 number of electron     896.0000487 magnetization 
 augmentation part      199.5524493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8408
  2.5869  2.4340  2.2497  2.2497  1.9015  1.3401  1.3401  1.3364  1.3364  0.9761
  0.9761  1.0089  0.9786  0.9786  0.7592  0.7592  0.6460  0.6460  0.5137  0.5137
  0.5498  0.5498  0.4320  0.4320  0.3602  0.3602  0.2392  0.2458  0.2719  0.2719
  0.3057  0.3337  0.4535  0.4535  0.3959  0.3959  0.4044  0.4030  0.4030

  free energy =  -0.143817633652E+04  energy without entropy=  -0.143813105393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0576
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1764: real time    2.1766
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2458: real time    2.2615

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2687505E-04  (-0.4488684E-04)
 number of electron     896.0000487 magnetization 
 augmentation part      199.5524493 magnetization 

  free energy =  -0.143817630965E+04  energy without entropy=  -0.143813105285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5677: real time    0.5681
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17440.15313-16980.94254-17091.98602   -83.36235  -325.07262  -133.35459
  Hartree  2340.29056  2728.41444  2646.90576   -64.92066  -297.22867  -143.92510
  E(xc)   -3988.76537 -3988.76564 -3985.80376     3.23362    -2.52038     0.82102
  Local    2800.04552  1952.08197  2140.71001   141.93838   626.70376   278.61890
  n-local -2677.66556 -2677.66556 -2677.66556     0.00000     0.00000     0.00000
  augment  1409.54269  1409.54269  1409.54269     0.00000     0.00000     0.00000
  Kinetic 10495.60263 10495.27087 10488.27043    -4.39130     4.63682    -9.74806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.73414   -37.69525   -45.65793    -7.50232     6.51890    -7.58783
  in kB     -26.09440   -26.77713   -32.43349    -5.32933     4.63076    -5.39008
  external pressure =      -28.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.77 kB
  Total+kin.    -6.377      -7.600     -15.335      -3.471       2.584      -5.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17630965 eV

  energy  without entropy=    -1438.13105285  energy(sigma->0) =    -1438.16122405
 
 d Force =-0.4448724E-01[-0.180E+00, 0.911E-01]  d Energy =-0.4478916E-01 0.302E-03
 d Force =-0.7253686E+01[-0.931E+01,-0.520E+01]  d Ewald  =-0.7253878E+01 0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.176310  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.777622 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5286: real time    0.5817
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4625.02       4586.06

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4069: real time   15.6232


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0599
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7777: real time    3.7780
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9047: real time    3.9279

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6479251E-01  (-0.4904168E-02)
 number of electron     896.0000516 magnetization 
 augmentation part      199.5556677 magnetization 

  free energy =  -0.143811154401E+04  energy without entropy=  -0.143805856940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6095: real time    3.6099
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7481: real time    3.7670

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6570603E-02  (-0.7274341E-02)
 number of electron     896.0000516 magnetization 
 augmentation part      199.5664324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8345
  2.5691  2.2413  2.2413  1.9191  1.3064  1.3064  1.3298  1.3298  1.1889  1.1889
  1.1923  0.9248  0.9248  0.8151  0.8151  0.5369  0.5369  0.6086  0.6086  0.4546
  0.4546  0.3777  0.3777  0.2465  0.4657  0.4657  0.2725  0.2858  0.3242  0.3242
  0.3863  0.3863  0.4303  0.4303  0.3880  0.3880

  free energy =  -0.143811811462E+04  energy without entropy=  -0.143806515058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0589
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4808: real time    3.4810
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6092: real time    3.6350

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2592213E-03  (-0.4239318E-03)
 number of electron     896.0000516 magnetization 
 augmentation part      199.5637114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8297
  2.5659  2.2584  2.2584  1.9265  1.2902  1.2902  1.3538  1.3538  1.1861  1.1861
  1.1994  0.9489  0.9489  0.8038  0.8038  0.5237  0.5237  0.6106  0.6106  0.4970
  0.4970  0.3713  0.3713  0.2474  0.5003  0.5003  0.2748  0.2858  0.3274  0.3274
  0.3836  0.3836  0.4368  0.4368  0.4140  0.4140  0.3891

  free energy =  -0.143811837384E+04  energy without entropy=  -0.143806560068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1729: real time    2.1732
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2441: real time    2.2625

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2307030E-04  (-0.4357866E-04)
 number of electron     896.0000516 magnetization 
 augmentation part      199.5637114 magnetization 

  free energy =  -0.143811839691E+04  energy without entropy=  -0.143806559042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5616: real time    0.5617
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0661: real time    0.0664
    FORHAR:  cpu time    0.0424: real time    0.0426
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17436.49131-16968.49857-17100.12290   -71.06148  -325.98043  -132.60669
  Hartree  2343.86671  2738.64875  2641.94678   -55.69203  -299.76334  -142.99038
  E(xc)   -3988.75459 -3988.46972 -3985.80747     3.30606    -2.38577     0.85962
  Local    2793.16225  1930.12618  2154.84063   120.48220   630.49889   276.30153
  n-local -2678.56349 -2678.56349 -2678.56349     0.00000     0.00000     0.00000
  augment  1409.51561  1409.51561  1409.51561     0.00000     0.00000     0.00000
  Kinetic 10496.52898 10495.84747 10487.82458    -4.30490     4.53314    -9.14187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.36731   -37.02524   -45.99773    -7.27015     6.90250    -7.57779
  in kB     -25.83381   -26.30119   -32.67486    -5.16441     4.90325    -5.38294
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.61 kB
  Total+kin.    -6.049      -7.217     -15.560      -3.462       2.643      -5.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.11839691 eV

  energy  without entropy=    -1438.06559042  energy(sigma->0) =    -1438.10079475
 
 d Force =-0.5729838E-01[-0.192E+00, 0.774E-01]  d Energy =-0.5791274E-01 0.614E-03
 d Force =-0.7968217E+01[-0.998E+01,-0.595E+01]  d Ewald  =-0.7968529E+01 0.312E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.118397  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.719709 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5208: real time    0.5762
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4625.02       4588.17

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4497: real time   15.6498


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0582
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7152: real time    3.7155
       DOS:  cpu time    0.0019: real time    1.0088
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8415: real time    4.8701

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7213846E-01  (-0.4559598E-02)
 number of electron     896.0000608 magnetization 
 augmentation part      199.5785694 magnetization 

  free energy =  -0.143804623538E+04  energy without entropy=  -0.143798742935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0774
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6175: real time    3.6177
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7591: real time    3.7907

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6664330E-02  (-0.7524321E-02)
 number of electron     896.0000608 magnetization 
 augmentation part      199.5617634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8302
  2.5638  2.2819  2.2819  1.9612  1.5387  1.3266  1.3266  1.2560  1.2560  1.2198
  1.2198  0.9680  0.9680  0.8234  0.8234  0.7001  0.7001  0.5117  0.5117  0.6381
  0.5985  0.5985  0.4188  0.4188  0.3654  0.3654  0.4705  0.4705  0.2491  0.4305
  0.4305  0.2859  0.2859  0.2909  0.3232  0.3336  0.3933  0.3933  0.3782

  free energy =  -0.143805289971E+04  energy without entropy=  -0.143799414514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4749: real time    3.4753
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6131: real time    3.6354

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3031523E-03  (-0.4449644E-03)
 number of electron     896.0000608 magnetization 
 augmentation part      199.5646756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8489
  2.5537  2.2634  2.2634  1.4741  1.4741  1.4161  1.2752  1.2752  1.2954  1.2954
  1.0421  1.0421  0.7539  0.7539  0.6009  0.6009  0.6644  0.6644  0.4782  0.4782
  0.5390  0.5390  0.2472  0.5365  0.2777  0.3629  0.3629  0.3295  0.3295  0.4001
  0.4001  0.4715  0.4715  0.3666  0.4144

  free energy =  -0.143805320286E+04  energy without entropy=  -0.143799436287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0638
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2604: real time    2.2607
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3322: real time    2.3515

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3024250E-04  (-0.5401140E-04)
 number of electron     896.0000608 magnetization 
 augmentation part      199.5646756 magnetization 

  free energy =  -0.143805323310E+04  energy without entropy=  -0.143799442277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5588: real time    0.5592
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17431.54465-16956.75546-17108.30285   -59.48478  -327.21282  -131.88786
  Hartree  2348.35447  2748.26131  2636.62126   -46.98831  -302.44225  -142.14524
  E(xc)   -3988.80351 -3988.24245 -3985.87918     3.36431    -2.22863     0.86620
  Local    2783.76838  1909.15556  2169.08854   100.29780   634.65446   274.18875
  n-local -2679.27007 -2679.27007 -2679.27007     0.00000     0.00000     0.00000
  augment  1409.34315  1409.34315  1409.34315     0.00000     0.00000     0.00000
  Kinetic 10497.21982 10496.29599 10487.28095    -4.17947     4.45891    -8.49027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.56390   -36.84344   -46.74968    -6.99045     7.22967    -7.46841
  in kB     -25.97346   -26.17204   -33.20902    -4.96573     5.13565    -5.30524
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.79 kB
  Total+kin.    -6.098      -7.217     -16.063      -3.439       2.679      -5.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.05323310 eV

  energy  without entropy=    -1437.99442277  energy(sigma->0) =    -1438.03362966
 
 d Force =-0.6473610E-01[-0.198E+00, 0.684E-01]  d Energy =-0.6516381E-01 0.428E-03
 d Force =-0.8509376E+01[-0.105E+02,-0.653E+01]  d Ewald  =-0.8509773E+01 0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0946


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.053233  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.654546 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5203: real time    0.5723
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4625.02       4588.03

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4765: real time   16.6823


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0583
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7384: real time    3.7388
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.8860

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7357462E-01  (-0.4774025E-02)
 number of electron     896.0000660 magnetization 
 augmentation part      199.5552713 magnetization 

  free energy =  -0.143797962824E+04  energy without entropy=  -0.143791655278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0653
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6610: real time    3.6627
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7987: real time    3.8215

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7069649E-02  (-0.7784590E-02)
 number of electron     896.0000660 magnetization 
 augmentation part      199.5626805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8395
  2.5537  2.2541  2.2541  1.6089  1.3226  1.3226  1.4718  1.3597  1.3597  1.3079
  1.0721  1.0721  0.6704  0.6704  0.8050  0.8050  0.5577  0.5577  0.5477  0.5477
  0.2402  0.5696  0.5077  0.5077  0.2657  0.2869  0.3771  0.3771  0.4132  0.4132
  0.5232  0.3361  0.3641  0.4768  0.4387  0.4387  0.4037

  free energy =  -0.143798669789E+04  energy without entropy=  -0.143792337112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0625
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4269: real time    3.4272
       DOS:  cpu time    0.0021: real time    0.2448
    CHARGE:  cpu time    0.0588: real time    0.0615
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5658: real time    3.8297

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3212882E-03  (-0.4313222E-03)
 number of electron     896.0000660 magnetization 
 augmentation part      199.5624938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8349
  2.5549  2.2412  2.2412  1.5995  1.3318  1.3318  1.4230  1.4230  1.4674  1.2596
  1.0843  1.0843  0.6965  0.6965  0.8296  0.8296  0.6051  0.6051  0.5150  0.5150
  0.5091  0.5091  0.4435  0.4435  0.5643  0.2361  0.3734  0.3734  0.2591  0.2805
  0.5050  0.4326  0.4326  0.4646  0.4646  0.3430  0.3647  0.3944

  free energy =  -0.143798701917E+04  energy without entropy=  -0.143792379645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.4059
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2270: real time    2.2273
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2942: real time    2.6597

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2343726E-04  (-0.4666856E-04)
 number of electron     896.0000660 magnetization 
 augmentation part      199.5624938 magnetization 

  free energy =  -0.143798704261E+04  energy without entropy=  -0.143792382672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17425.39090-16945.80497-17116.53807   -48.72387  -328.68579  -131.17364
  Hartree  2353.72939  2757.49259  2631.05362   -38.84942  -305.41088  -141.37389
  E(xc)   -3988.85467 -3988.04047 -3985.96986     3.41106    -2.05343     0.84072
  Local    2772.23682  1889.22838  2183.55084    81.55100   639.23262   272.23792
  n-local -2679.93223 -2679.93223 -2679.93223     0.00000     0.00000     0.00000
  augment  1409.11671  1409.11671  1409.11671     0.00000     0.00000     0.00000
  Kinetic 10497.74348 10496.77378 10486.78401    -4.03357     4.42060    -7.79905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.98288   -36.79769   -47.56645    -6.64480     7.50313    -7.26793
  in kB     -26.27109   -26.13954   -33.78922    -4.72019     5.32991    -5.16284
  external pressure =      -28.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -10.08 kB
  Total+kin.    -6.282      -7.350     -16.594      -3.388       2.697      -5.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.98704261 eV

  energy  without entropy=    -1437.92382672  energy(sigma->0) =    -1437.96597065
 
 d Force =-0.6560166E-01[-0.197E+00, 0.656E-01]  d Energy =-0.6619049E-01 0.589E-03
 d Force =-0.8869177E+01[-0.108E+02,-0.693E+01]  d Ewald  =-0.8869644E+01 0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.987043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.588355 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5256: real time    0.5797
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4625.58       4588.73

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4471: real time   16.2395


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0842
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7750: real time    3.7753
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9019: real time    3.9487

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6819591E-01  (-0.4977860E-02)
 number of electron     896.0000628 magnetization 
 augmentation part      199.5610199 magnetization 

  free energy =  -0.143791882326E+04  energy without entropy=  -0.143785278191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0649
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6419: real time    3.6423
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8011

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7249773E-02  (-0.7894021E-02)
 number of electron     896.0000629 magnetization 
 augmentation part      199.5683128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8299
  2.2729  2.0996  2.0996  1.5997  1.5997  1.3801  1.3801  1.2446  1.2446  0.8091
  0.8091  0.9629  0.9014  0.9014  0.7403  0.7403  0.5852  0.5852  0.5392  0.5392
  0.2675  0.2923  0.2923  0.4247  0.4247  0.3714  0.3714  0.4754  0.4754  0.3290
  0.4919  0.4919  0.4249  0.4249  0.4543

  free energy =  -0.143792607304E+04  energy without entropy=  -0.143786045026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0613
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4827: real time    3.4831
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6192: real time    3.6379

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2810780E-03  (-0.4690798E-03)
 number of electron     896.0000629 magnetization 
 augmentation part      199.5668959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  2.2670  2.1087  2.1087  1.6342  1.6342  1.3784  1.3784  1.2589  1.2589  0.8258
  0.8258  0.9602  0.9180  0.9180  0.7439  0.7439  0.5926  0.5926  0.5595  0.5595
  0.4381  0.4381  0.2683  0.3140  0.3140  0.3699  0.3699  0.4301  0.4301  0.3133
  0.3678  0.3812  0.4971  0.4760  0.4760  0.4475

  free energy =  -0.143792635412E+04  energy without entropy=  -0.143786042778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0618
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2362: real time    2.2365
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3070: real time    2.3266

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.5327718E-05  (-0.5319890E-04)
 number of electron     896.0000629 magnetization 
 augmentation part      199.5668959 magnetization 

  free energy =  -0.143792634879E+04  energy without entropy=  -0.143786044122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17418.13884-16935.71500-17124.83168   -38.86301  -330.32049  -130.43648
  Hartree  2359.97709  2766.39011  2625.57540   -31.60080  -308.51916  -140.65625
  E(xc)   -3988.83816 -3987.78886 -3986.01071     3.44818    -1.86112     0.78296
  Local    2758.93957  1870.64008  2198.11675    64.66915   644.04662   270.41729
  n-local -2680.69800 -2680.69800 -2680.69800     0.00000     0.00000     0.00000
  augment  1409.01342  1409.01342  1409.01342     0.00000     0.00000     0.00000
  Kinetic 10498.24345 10497.37849 10486.49575    -3.88172     4.39614    -7.06207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.13294   -36.41124   -47.97055    -6.22820     7.74199    -6.95456
  in kB     -26.37769   -25.86502   -34.07627    -4.42425     5.49959    -4.94023
  external pressure =      -28.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -10.11 kB
  Total+kin.    -6.254      -7.274     -16.814      -3.303       2.713      -4.915


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92634879 eV

  energy  without entropy=    -1437.86044122  energy(sigma->0) =    -1437.90437960
 
 d Force =-0.6009627E-01[-0.190E+00, 0.697E-01]  d Energy =-0.6069382E-01 0.598E-03
 d Force =-0.9048408E+01[-0.109E+02,-0.715E+01]  d Ewald  =-0.9048962E+01 0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1119


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.926349  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.527661 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5202: real time    0.6136
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4628.25       4585.78

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5484: real time   15.8195


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0592
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7980: real time    3.7983
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9252: real time    3.9479

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5732697E-01  (-0.5274229E-02)
 number of electron     896.0000539 magnetization 
 augmentation part      199.5781223 magnetization 

  free energy =  -0.143786902715E+04  energy without entropy=  -0.143780276765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0587
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6337: real time    3.6339
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.7873

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7779459E-02  (-0.8464584E-02)
 number of electron     896.0000539 magnetization 
 augmentation part      199.5739707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8219
  2.2442  2.1179  2.1179  1.7125  1.5360  1.4351  1.4351  1.3495  1.3495  1.0144
  0.9922  0.9922  0.8150  0.8150  0.7831  0.7831  0.6763  0.5574  0.5574  0.5796
  0.5796  0.4824  0.4824  0.2446  0.2677  0.2957  0.2957  0.4928  0.4928  0.3963
  0.3963  0.3255  0.4835  0.4484  0.4484  0.4122  0.4122  0.4116

  free energy =  -0.143787680661E+04  energy without entropy=  -0.143781026187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0633
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5247: real time    3.5250
       DOS:  cpu time    0.0019: real time    0.0699
    CHARGE:  cpu time    0.0571: real time    0.0692
    MIXING:  cpu time    0.0079: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time    3.6610: real time    3.7750

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3794880E-03  (-0.4852627E-03)
 number of electron     896.0000539 magnetization 
 augmentation part      199.5740768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.2637  2.0685  2.0685  1.6993  1.4771  1.4704  1.4704  1.3717  1.3717  1.0941
  1.0232  1.0232  0.7827  0.7827  0.7845  0.7845  0.7249  0.5763  0.5763  0.5380
  0.5380  0.5904  0.5904  0.4822  0.4822  0.2461  0.2686  0.2939  0.2939  0.4102
  0.4102  0.3947  0.3947  0.3145  0.4954  0.3991  0.3991  0.4492  0.4399

  free energy =  -0.143787718610E+04  energy without entropy=  -0.143781070789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    1.6496
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2418: real time    2.2420
       DOS:  cpu time    0.0021: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    2.3038: real time    3.9203

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2878634E-04  (-0.5216847E-04)
 number of electron     896.0000539 magnetization 
 augmentation part      199.5740768 magnetization 

  free energy =  -0.143787721488E+04  energy without entropy=  -0.143781062297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5584: real time    0.5588
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0626: real time    0.0628
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17409.92608-16926.52586-17133.17733   -29.97695  -332.04905  -129.64735
  Hartree  2367.21546  2774.58178  2619.78260   -25.14012  -311.52263  -140.07194
  E(xc)   -3988.78833 -3987.53545 -3986.04014     3.47626    -1.65336     0.69519
  Local    2743.75645  1853.65619  2213.07181    49.61398   648.76894   268.77861
  n-local -2681.37365 -2681.37365 -2681.37365     0.00000     0.00000     0.00000
  augment  1408.95558  1408.95558  1408.95558     0.00000     0.00000     0.00000
  Kinetic 10498.52647 10497.99418 10486.24010    -3.75217     4.36331    -6.27588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.26558   -35.87870   -48.17251    -5.77900     7.90720    -6.52137
  in kB     -26.47191   -25.48673   -34.21974    -4.10516     5.61694    -4.63251
  external pressure =      -28.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -10.07 kB
  Total+kin.    -6.197      -7.128     -16.870      -3.207       2.701      -4.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87721488 eV

  energy  without entropy=    -1437.81062297  energy(sigma->0) =    -1437.85501758
 
 d Force =-0.4876749E-01[-0.177E+00, 0.795E-01]  d Energy =-0.4913390E-01 0.366E-03
 d Force =-0.9055983E+01[-0.109E+02,-0.719E+01]  d Ewald  =-0.9056617E+01 0.634E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.877215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.478527 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5282: real time    0.6127
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4623.47       4583.53

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6111: real time   20.9859


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0593
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.8221: real time    3.8224
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9469: real time    3.9707

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4135818E-01  (-0.5822095E-02)
 number of electron     896.0000417 magnetization 
 augmentation part      199.5791228 magnetization 

  free energy =  -0.143783582792E+04  energy without entropy=  -0.143776982269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0744
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.5989: real time    3.5993
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7450: real time    3.7680

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8497253E-02  (-0.9126309E-02)
 number of electron     896.0000417 magnetization 
 augmentation part      199.5748035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.1914  2.0934  1.6259  1.6259  1.5443  1.4031  1.4031  1.2305  1.1435  1.1435
  0.7550  0.7550  0.9579  0.9579  0.8554  0.6838  0.6838  0.7729  0.5260  0.5260
  0.4545  0.4545  0.5512  0.3386  0.3386  0.4497  0.4497  0.4000  0.4000  0.3071
  0.3071  0.4601  0.3405  0.4075  0.4075  0.3779

  free energy =  -0.143784432517E+04  energy without entropy=  -0.143777899279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0595
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5540: real time    3.5543
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6826: real time    3.7083

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3810419E-03  (-0.5247915E-03)
 number of electron     896.0000417 magnetization 
 augmentation part      199.5762290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2162  2.1113  1.6498  1.6498  1.4726  1.4082  1.3726  1.3726  1.0982  1.0982
  0.7512  0.7512  1.0352  0.9604  0.9604  0.6761  0.6761  0.6974  0.5238  0.5238
  0.4759  0.4759  0.3186  0.3186  0.4580  0.4580  0.3884  0.3884  0.3186  0.3186
  0.3105  0.5043  0.5043  0.4343  0.4343  0.4029  0.3861

  free energy =  -0.143784470621E+04  energy without entropy=  -0.143777891885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2142: real time    2.2150
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2867: real time    2.3061

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2862341E-04  (-0.5880065E-04)
 number of electron     896.0000417 magnetization 
 augmentation part      199.5762290 magnetization 

  free energy =  -0.143784473484E+04  energy without entropy=  -0.143777910635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17400.91332-16918.24774-17141.56207   -22.12910  -333.81579  -128.77866
  Hartree  2374.69215  2782.15979  2614.04482   -19.13610  -314.54142  -139.59076
  E(xc)   -3988.73981 -3987.31436 -3986.09383     3.49714    -1.42740     0.57802
  Local    2727.34482  1837.90180  2227.76861    36.06792   653.49732   267.28210
  n-local -2681.85093 -2681.85093 -2681.85093     0.00000     0.00000     0.00000
  augment  1408.84510  1408.84510  1408.84510     0.00000     0.00000     0.00000
  Kinetic 10498.51974 10498.48640 10485.92332    -3.65339     4.29936    -5.44052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.73372   -35.65141   -48.55647    -5.35353     8.01207    -5.94981
  in kB     -26.80446   -25.32527   -34.49248    -3.80292     5.69144    -4.22650
  external pressure =      -28.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -10.21 kB
  Total+kin.    -6.366      -7.226     -17.036      -3.136       2.673      -4.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84473484 eV

  energy  without entropy=    -1437.77910635  energy(sigma->0) =    -1437.82285867
 
 d Force =-0.3237105E-01[-0.159E+00, 0.947E-01]  d Energy =-0.3248005E-01 0.109E-03
 d Force =-0.8904919E+01[-0.107E+02,-0.707E+01]  d Ewald  =-0.8905638E+01 0.719E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.844735  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.446047 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5215: real time    0.5774
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4625.30       4583.81

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5992: real time   15.8045


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0591
    SETDIJ:  cpu time    0.0263: real time    0.0263
     EDDAV:  cpu time    3.7877: real time    3.7881
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9147: real time    3.9373

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1868179E-01  (-0.3945580E-02)
 number of electron     896.0000293 magnetization 
 augmentation part      199.5715261 magnetization 

  free energy =  -0.143782602442E+04  energy without entropy=  -0.143776289475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6621: real time    3.6625
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0603
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7924: real time    3.8219

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7074711E-02  (-0.7761066E-02)
 number of electron     896.0000293 magnetization 
 augmentation part      199.5740792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1982  2.1293  1.8004  1.8004  1.4261  1.4261  1.3553  1.3553  1.1213  1.1213
  0.9910  0.8729  0.8729  0.9226  0.9226  0.6175  0.6175  0.7420  0.7420  0.6923
  0.5163  0.5163  0.4533  0.4533  0.2164  0.4783  0.4783  0.2502  0.3257  0.3257
  0.4016  0.4016  0.3109  0.4882  0.4254  0.4254  0.3632  0.3929  0.4215

  free energy =  -0.143783309913E+04  energy without entropy=  -0.143776997322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0742
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3613: real time    3.3616
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4896: real time    3.5299

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3128069E-03  (-0.4356033E-03)
 number of electron     896.0000293 magnetization 
 augmentation part      199.5751425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.2043  2.2043  1.7975  1.7975  1.4601  1.4601  1.3445  1.0880  1.0880  0.9618
  0.9618  0.8942  0.6202  0.6202  0.7407  0.7407  0.6283  0.6283  0.5092  0.5092
  0.4655  0.4655  0.3919  0.3919  0.2383  0.2869  0.2869  0.3853  0.3853  0.4415
  0.4415  0.4519  0.3957  0.3712  0.3712

  free energy =  -0.143783341194E+04  energy without entropy=  -0.143777005273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0703
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1713: real time    2.1715
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2490: real time    2.2699

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2408199E-04  (-0.5121899E-04)
 number of electron     896.0000293 magnetization 
 augmentation part      199.5751425 magnetization 

  free energy =  -0.143783343602E+04  energy without entropy=  -0.143777014144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17391.27904-16910.86060-17149.96686   -15.36746  -335.57696  -127.80386
  Hartree  2382.80440  2789.21679  2607.87257   -13.95917  -317.55700  -139.30902
  E(xc)   -3988.65320 -3987.08718 -3986.12900     3.51206    -1.18506     0.43615
  Local    2709.58484  1823.46244  2242.84033    24.49189   658.17664   265.98839
  n-local -2682.25810 -2682.25810 -2682.25810     0.00000     0.00000     0.00000
  augment  1408.74558  1408.74558  1408.74558     0.00000     0.00000     0.00000
  Kinetic 10498.30984 10498.92998 10485.58203    -3.59039     4.18979    -4.56378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.37716   -35.48258   -48.94494    -4.91306     8.04741    -5.25212
  in kB     -27.26153   -25.20534   -34.76844    -3.49003     5.71654    -3.73089
  external pressure =      -29.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -10.41 kB
  Total+kin.    -6.652      -7.391     -17.185      -3.057       2.623      -4.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.83343602 eV

  energy  without entropy=    -1437.77014144  energy(sigma->0) =    -1437.81233783
 
 d Force =-0.1114383E-01[-0.136E+00, 0.114E+00]  d Energy =-0.1129882E-01 0.155E-03
 d Force =-0.8616169E+01[-0.104E+02,-0.680E+01]  d Ewald  =-0.8616905E+01 0.736E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.833436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.434749 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5180: real time    0.5887
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4622.91       4580.44

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3693: real time   15.6197


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0548
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8070: real time    3.8074
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9364: real time    3.9540

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5559055E-02  (-0.4030158E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.5760803 magnetization 

  free energy =  -0.143783897099E+04  energy without entropy=  -0.143777893132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0810
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    3.6398: real time    3.6402
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7671: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7014839E-02  (-0.7594329E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.5771855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1920  2.1920  1.8112  1.8112  1.5157  1.5157  1.2987  1.1328  1.1328  0.9680
  0.9680  0.8029  0.8029  0.7230  0.7230  0.5853  0.5853  0.5749  0.5749  0.6793
  0.4869  0.4869  0.4836  0.4836  0.2718  0.2718  0.4634  0.4424  0.4424  0.3386
  0.3386  0.3769  0.3769  0.3571  0.3571  0.3645  0.3307

  free energy =  -0.143784598583E+04  energy without entropy=  -0.143778618700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0597
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4388: real time    3.4406
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5671: real time    3.5954

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2909371E-03  (-0.4103649E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      199.5774756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.1856  2.1856  1.8045  1.8045  1.4907  1.4907  1.4359  1.1181  1.1181  0.9877
  0.9877  0.8479  0.8479  0.7968  0.7968  0.5395  0.5395  0.6565  0.6565  0.5094
  0.5094  0.4327  0.4327  0.4389  0.4389  0.5240  0.5240  0.2758  0.2758  0.3278
  0.3278  0.3799  0.3799  0.4457  0.4457  0.3745  0.3219  0.3315

  free energy =  -0.143784627677E+04  energy without entropy=  -0.143778627238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0626
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1695: real time    2.1698
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2401: real time    2.2593

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2484482E-04  (-0.4140192E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      199.5774756 magnetization 

  free energy =  -0.143784630161E+04  energy without entropy=  -0.143778632498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17381.21294-16904.31116-17158.36516    -9.72267  -337.30281  -126.70174
  Hartree  2391.20139  2795.88730  2601.71227    -9.66601  -320.50965  -139.11638
  E(xc)   -3988.52420 -3986.84554 -3986.13631     3.52336    -0.92661     0.27197
  Local    2691.04866  1810.15928  2257.83394    14.93282   662.74032   264.75913
  n-local -2682.59863 -2682.59863 -2682.59863     0.00000     0.00000     0.00000
  augment  1408.68888  1408.68888  1408.68888     0.00000     0.00000     0.00000
  Kinetic 10498.02868 10499.34955 10485.24834    -3.53712     4.02264    -3.64811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.99964   -35.30180   -49.24814    -4.46962     8.02390    -4.43512
  in kB     -27.70372   -25.07692   -34.98382    -3.17503     5.69984    -3.15053
  external pressure =      -29.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -10.58 kB
  Total+kin.    -6.919      -7.568     -17.254      -2.973       2.561      -3.907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84630161 eV

  energy  without entropy=    -1437.78632498  energy(sigma->0) =    -1437.82630940
 
 d Force = 0.1333167E-01[-0.112E+00, 0.138E+00]  d Energy = 0.1286559E-01 0.466E-03
 d Force =-0.8216617E+01[-0.100E+02,-0.641E+01]  d Ewald  =-0.8217377E+01 0.760E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.846302  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.447614 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5220: real time    0.5800
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4623.61       4579.73

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4463: real time   15.6735


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0565
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7618: real time    3.7621
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8877: real time    3.9087

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3249658E-01  (-0.4038748E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5787329 magnetization 

  free energy =  -0.143787877335E+04  energy without entropy=  -0.143782286646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6391: real time    3.6394
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.7953

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5883784E-02  (-0.6437932E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5767672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.2022  2.2022  1.7612  1.7612  1.6253  1.4351  1.4351  0.9836  0.9836  0.8980
  0.8980  0.6016  0.6016  0.7328  0.7328  0.6831  0.4968  0.4968  0.2419  0.2419
  0.5748  0.5748  0.5561  0.4681  0.4681  0.4780  0.4780  0.2974  0.2974  0.4014
  0.4014  0.3569  0.3569  0.4108  0.3702

  free energy =  -0.143788465713E+04  energy without entropy=  -0.143782863722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0717
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4540: real time    3.4546
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5970: real time    3.6203

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2548710E-03  (-0.3723250E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5771026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2050  2.2050  1.8303  1.8303  1.6399  1.4377  1.4377  1.0465  1.0465  0.8846
  0.8846  0.6325  0.6325  0.7521  0.7521  0.6429  0.6429  0.4859  0.4859  0.5772
  0.5177  0.5177  0.2544  0.2544  0.4696  0.4696  0.4581  0.4581  0.2960  0.2960
  0.3963  0.3963  0.3641  0.3641  0.4171  0.3708

  free energy =  -0.143788491200E+04  energy without entropy=  -0.143782896467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0605
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1891: real time    2.1894
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2602: real time    2.2782

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8453004E-05  (-0.4081078E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5771026 magnetization 

  free energy =  -0.143788492045E+04  energy without entropy=  -0.143782897199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17370.91036-16898.51645-17166.72370    -5.20778  -338.97395  -125.45597
  Hartree  2399.71480  2802.01577  2595.67797    -6.12131  -323.24989  -139.00458
  E(xc)   -3988.36635 -3986.59854 -3986.12105     3.53205    -0.65173     0.09310
  Local    2672.06917  1798.08528  2272.58710     7.25088   667.00613   263.55648
  n-local -2682.79579 -2682.79579 -2682.79579     0.00000     0.00000     0.00000
  augment  1408.66508  1408.66508  1408.66508     0.00000     0.00000     0.00000
  Kinetic 10497.62750 10499.61334 10484.82539    -3.48655     3.79171    -2.72632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.62742   -35.16279   -49.51647    -4.03271     7.92227    -3.53729
  in kB     -28.14966   -24.97817   -35.17443    -2.86467     5.62765    -2.51274
  external pressure =      -29.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -10.75 kB
  Total+kin.    -7.193      -7.789     -17.279      -2.886       2.475      -3.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.88492045 eV

  energy  without entropy=    -1437.82897199  energy(sigma->0) =    -1437.86627097
 
 d Force = 0.3896242E-01[-0.856E-01, 0.164E+00]  d Energy = 0.3861884E-01 0.344E-03
 d Force =-0.7737791E+01[-0.954E+01,-0.594E+01]  d Ewald  =-0.7738559E+01 0.768E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.884920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.486233 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5223: real time    0.5761
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4625.16       4581.98

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4589: real time   15.6471


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0585
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7407: real time    3.7410
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8670: real time    3.8894

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5884134E-01  (-0.3922807E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5753389 magnetization 

  free energy =  -0.143794375334E+04  energy without entropy=  -0.143789237384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0872
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6712: real time    3.6716
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7994: real time    3.8533

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5732444E-02  (-0.6280457E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5729537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1992  2.1324  2.1324  1.6989  1.6148  1.4945  1.4945  1.1024  1.1024  0.7396
  0.7396  0.8834  0.8834  0.6566  0.6566  0.7856  0.6758  0.6758  0.4836  0.4836
  0.5795  0.5795  0.4565  0.4565  0.4886  0.4886  0.2556  0.2556  0.4454  0.4454
  0.3638  0.3638  0.3038  0.3038  0.3606  0.3606  0.4113  0.3867

  free energy =  -0.143794948578E+04  energy without entropy=  -0.143789797268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0684
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3515: real time    3.3518
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4913: real time    3.5153

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2245298E-03  (-0.3341554E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5726422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.1155  2.1155  2.0791  1.7878  1.5742  1.5742  1.5515  1.0961  1.0961  0.7771
  0.7771  0.9239  0.9239  0.8281  0.8281  0.7627  0.6402  0.6402  0.4862  0.4862
  0.2458  0.2458  0.5644  0.4912  0.4912  0.4885  0.4885  0.4328  0.4328  0.5167
  0.2956  0.2956  0.4673  0.3920  0.3920  0.3649  0.3649  0.3897  0.3897

  free energy =  -0.143794971031E+04  energy without entropy=  -0.143789830804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0649
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1246: real time    2.1249
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1973: real time    2.2178

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1854351E-04  (-0.3943443E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5726422 magnetization 

  free energy =  -0.143794972885E+04  energy without entropy=  -0.143789828474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17360.56586-16893.36800-17175.00427    -1.81467  -340.57849  -124.05531
  Hartree  2408.36738  2807.61787  2589.22493    -3.25351  -325.85830  -138.98510
  E(xc)   -3988.20326 -3986.36593 -3986.10064     3.54104    -0.36071    -0.09525
  Local    2652.67977  1786.97436  2287.47094     1.33441   671.05970   262.38544
  n-local -2682.74940 -2682.74940 -2682.74940     0.00000     0.00000     0.00000
  augment  1408.61552  1408.61552  1408.61552     0.00000     0.00000     0.00000
  Kinetic 10497.09207 10499.63145 10484.24721    -3.43575     3.49537    -1.81541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.39526   -35.27560   -49.92718    -3.62848     7.75757    -2.56563
  in kB     -28.69510   -25.05831   -35.46618    -2.57752     5.51065    -1.82251
  external pressure =      -29.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -11.05 kB
  Total+kin.    -7.574      -8.197     -17.388      -2.808       2.377      -3.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94972885 eV

  energy  without entropy=    -1437.89828474  energy(sigma->0) =    -1437.93258082
 
 d Force = 0.6499636E-01[-0.593E-01, 0.189E+00]  d Energy = 0.6480840E-01 0.188E-03
 d Force =-0.7211753E+01[-0.901E+01,-0.541E+01]  d Ewald  =-0.7212490E+01 0.737E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.949729  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.551041 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5145: real time    0.5667
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4625.44       4581.70

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.2809: real time   15.5107


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0576
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6231: real time    3.6233
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7494: real time    3.7710

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8383330E-01  (-0.3759365E-02)
 number of electron     895.9999987 magnetization 
 augmentation part      199.5658427 magnetization 

  free energy =  -0.143803354361E+04  energy without entropy=  -0.143798693959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0627
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6984: real time    3.6987
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8270: real time    3.8562

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6073814E-02  (-0.6689915E-02)
 number of electron     895.9999987 magnetization 
 augmentation part      199.5693289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.1997  2.1997  1.9940  1.6903  1.6589  1.6589  1.2237  1.0798  1.0798  0.9290
  0.9290  0.7264  0.7264  0.8515  0.6495  0.6495  0.6853  0.6853  0.4581  0.4581
  0.2637  0.2637  0.2590  0.4536  0.4536  0.4372  0.4372  0.4012  0.4012  0.4379
  0.4379  0.3850  0.3850  0.3416  0.3654  0.3788

  free energy =  -0.143803961743E+04  energy without entropy=  -0.143799310568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0619
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3959: real time    3.3963
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5251: real time    3.5527

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2436606E-03  (-0.3582108E-03)
 number of electron     895.9999987 magnetization 
 augmentation part      199.5688188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2014  2.2014  1.9904  1.6805  1.6805  1.6657  1.2013  1.1766  1.1766  0.9968
  0.9968  0.8443  0.7084  0.7084  0.5999  0.5999  0.6829  0.5126  0.5126  0.6001
  0.6001  0.4472  0.4472  0.2588  0.2588  0.2444  0.4233  0.4233  0.4148  0.4148
  0.4336  0.4336  0.3964  0.3964  0.3466  0.3643  0.3857

  free energy =  -0.143803986109E+04  energy without entropy=  -0.143799333342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0577
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1322: real time    2.1324
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2025: real time    2.2188

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1368616E-04  (-0.3702552E-04)
 number of electron     895.9999987 magnetization 
 augmentation part      199.5688188 magnetization 

  free energy =  -0.143803987477E+04  energy without entropy=  -0.143799341479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5589: real time    0.5593
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17350.36343-16888.73735-17183.16431     0.48560  -342.10989  -122.49449
  Hartree  2417.14035  2812.69114  2582.87586    -0.77226  -328.27591  -139.04592
  E(xc)   -3988.01081 -3986.12269 -3986.05433     3.54909    -0.05578    -0.28616
  Local    2633.19594  1776.90320  2302.07571    -3.20400   674.83097   261.19896
  n-local -2682.62881 -2682.62881 -2682.62881     0.00000     0.00000     0.00000
  augment  1408.59818  1408.59818  1408.59818     0.00000     0.00000     0.00000
  Kinetic 10496.54096 10499.45581 10483.63137    -3.36054     3.16346    -0.93161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.15909   -35.47198   -50.29781    -3.30212     7.55285    -1.55923
  in kB     -29.23770   -25.19782   -35.72946    -2.34569     5.36523    -1.10761
  external pressure =      -30.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -11.36 kB
  Total+kin.    -7.966      -8.668     -17.454      -2.766       2.282      -2.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.03987477 eV

  energy  without entropy=    -1437.99341479  energy(sigma->0) =    -1438.02438811
 
 d Force = 0.9027451E-01[-0.339E-01, 0.214E+00]  d Energy = 0.9014592E-01 0.129E-03
 d Force =-0.6672167E+01[-0.849E+01,-0.486E+01]  d Ewald  =-0.6672877E+01 0.710E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.039875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.641187 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5135: real time    0.5726
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4626.56       4584.38

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2252: real time   15.4385


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0723
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7415: real time    3.7457
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8721: real time    3.9080

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1071581E+00  (-0.3635219E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.5663593 magnetization 

  free energy =  -0.143814701923E+04  energy without entropy=  -0.143810563382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0828
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6306: real time    3.6310
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7605: real time    3.8088

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5610353E-02  (-0.6170210E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.5624324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.1979  2.1979  1.9898  1.6735  1.6735  1.6943  1.2990  1.1910  1.1910  1.0805
  1.0805  0.8428  0.6500  0.6500  0.7196  0.7196  0.7052  0.7052  0.6937  0.4498
  0.4498  0.5677  0.5093  0.5093  0.4466  0.4466  0.2458  0.2458  0.4019  0.4019
  0.2736  0.2947  0.4262  0.4262  0.3830  0.3830  0.3557  0.3557  0.3615

  free energy =  -0.143815262958E+04  energy without entropy=  -0.143811142537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0618
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3172: real time    3.3175
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4542: real time    3.4733

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2481428E-03  (-0.3234123E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.5632040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.1398  2.1398  1.6924  1.6924  1.4496  1.4496  1.1044  1.1044  0.9028  0.9028
  0.8805  0.5771  0.5771  0.7658  0.7658  0.6516  0.6516  0.4964  0.4964  0.6662
  0.2511  0.2511  0.5066  0.5066  0.4262  0.4262  0.2886  0.2886  0.4259  0.4259
  0.3638  0.3850  0.3850  0.4019  0.4019

  free energy =  -0.143815287772E+04  energy without entropy=  -0.143811153132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0600
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1289: real time    2.1292
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2002: real time    2.2171

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2360450E-04  (-0.3468862E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.5632040 magnetization 

  free energy =  -0.143815290133E+04  energy without entropy=  -0.143811159749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.1944: real time    0.1944
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.47101-16884.48143-17191.15853     1.74399  -343.56302  -120.77462
  Hartree  2425.95669  2817.39291  2576.15790     0.94693  -330.49541  -139.14233
  E(xc)   -3987.80128 -3985.87976 -3985.98795     3.56383     0.26172    -0.47431
  Local    2613.82404  1767.47539  2316.75656    -5.98876   678.28393   259.93010
  n-local -2682.42607 -2682.42607 -2682.42607     0.00000     0.00000     0.00000
  augment  1408.59693  1408.59693  1408.59693     0.00000     0.00000     0.00000
  Kinetic 10496.00208 10499.10189 10483.00452    -3.26937     2.80001    -0.07879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.95010   -35.85162   -50.68811    -3.00338     7.28722    -0.53995
  in kB     -29.79959   -25.46749   -36.00672    -2.13348     5.17654    -0.38356
  external pressure =      -30.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -11.73 kB
  Total+kin.    -8.393      -9.265     -17.521      -2.719       2.177      -2.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.15290133 eV

  energy  without entropy=    -1438.11159749  energy(sigma->0) =    -1438.13913338
 
 d Force = 0.1133971E+00[-0.110E-01, 0.238E+00]  d Energy = 0.1130266E+00 0.371E-03
 d Force =-0.6153651E+01[-0.799E+01,-0.432E+01]  d Ewald  =-0.6154302E+01 0.652E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.152901  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.754214 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5211: real time    0.5724
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4627.41       4585.22

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2194: real time   15.5061


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0603
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6594: real time    3.6597
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8106

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1249514E+00  (-0.4815857E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.5605816 magnetization 

  free energy =  -0.143827782910E+04  energy without entropy=  -0.143824161566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0613
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6684: real time    3.6688
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8249

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7200532E-02  (-0.7826891E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.5564747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.1435  2.1435  1.7127  1.7127  1.3923  1.3923  1.0597  1.0597  1.0394  1.0394
  0.8539  0.8539  0.8162  0.7600  0.7600  0.7317  0.6194  0.6194  0.4712  0.4712
  0.2405  0.2405  0.4136  0.4136  0.5778  0.2806  0.2806  0.5040  0.5040  0.3603
  0.3603  0.3939  0.3939  0.4262  0.3775  0.4095  0.4095

  free energy =  -0.143828502963E+04  energy without entropy=  -0.143824852472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4622: real time    3.4625
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6013: real time    3.6194

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3249725E-03  (-0.4226925E-03)
 number of electron     895.9999901 magnetization 
 augmentation part      199.5565081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.1442  2.1442  1.7411  1.7411  1.3695  1.3695  1.0676  1.0676  1.0653  1.0653
  0.8472  0.8472  0.7037  0.7037  0.8372  0.7921  0.6769  0.6769  0.4899  0.4899
  0.5866  0.5866  0.2435  0.2435  0.3864  0.3864  0.4745  0.4745  0.2790  0.3123
  0.3820  0.3820  0.3657  0.3657  0.3647  0.4442  0.4190  0.4190

  free energy =  -0.143828535461E+04  energy without entropy=  -0.143824908737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0588
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1628: real time    2.1632
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2328: real time    2.2497

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1936949E-04  (-0.4270453E-04)
 number of electron     895.9999901 magnetization 
 augmentation part      199.5565081 magnetization 

  free energy =  -0.143828537398E+04  energy without entropy=  -0.143824897379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0640: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.03518-16880.44699-17198.94281     2.03076  -344.93187  -118.89909
  Hartree  2434.58706  2821.74497  2569.56776     2.23558  -332.47728  -139.21244
  E(xc)   -3987.58038 -3985.64377 -3985.91446     3.57997     0.58476    -0.65546
  Local    2595.02393  1758.61414  2331.00040    -7.52296   681.33113   258.50049
  n-local -2682.09544 -2682.09544 -2682.09544     0.00000     0.00000     0.00000
  augment  1408.59816  1408.59816  1408.59816     0.00000     0.00000     0.00000
  Kinetic 10495.42404 10498.53626 10482.35547    -3.15921     2.44087     0.75059
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.70930   -36.32415   -51.06240    -2.83586     6.94762     0.48409
  in kB     -30.33890   -25.80316   -36.27259    -2.01448     4.93530     0.34387
  external pressure =      -30.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -12.10 kB
  Total+kin.    -8.817      -9.920     -17.568      -2.737       2.049      -1.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.28537398 eV

  energy  without entropy=    -1438.24897379  energy(sigma->0) =    -1438.27324058
 
 d Force = 0.1330438E+00[ 0.811E-02, 0.258E+00]  d Energy = 0.1324726E+00 0.571E-03
 d Force =-0.5685479E+01[-0.754E+01,-0.383E+01]  d Ewald  =-0.5686083E+01 0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.285374  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.886687 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5229: real time    0.5772
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4626.98       4587.61

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3455: real time   15.5499


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0620
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.7363: real time    3.7366
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.8891

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1405166E+00  (-0.4936816E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5530775 magnetization 

  free energy =  -0.143842587124E+04  energy without entropy=  -0.143839407234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0632
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6482: real time    3.6486
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.8065

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6566603E-02  (-0.7132513E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5500708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1677  2.1677  1.7300  1.7300  1.3672  1.3672  1.0719  1.0719  1.0696  1.0696
  1.0596  0.7335  0.7335  0.7496  0.5208  0.5208  0.6142  0.6142  0.6740  0.6740
  0.3900  0.3900  0.2725  0.2725  0.3870  0.3870  0.4411  0.4411  0.4398  0.3894
  0.3894  0.3501  0.3501  0.3787  0.3787

  free energy =  -0.143843243784E+04  energy without entropy=  -0.143840053054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0585
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3229: real time    3.3232
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4519: real time    3.4768

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2806067E-03  (-0.3931458E-03)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5515395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1744  2.1744  1.7623  1.7623  1.3747  1.3747  1.1513  1.1513  1.0468  1.0468
  1.0725  0.7254  0.7254  0.7650  0.6946  0.6946  0.5153  0.5153  0.6105  0.6105
  0.5817  0.2708  0.2708  0.3940  0.3940  0.3969  0.3969  0.4555  0.4555  0.4368
  0.3753  0.3753  0.3536  0.3536  0.3769  0.3769

  free energy =  -0.143843271845E+04  energy without entropy=  -0.143840092625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0654
    SETDIJ:  cpu time    0.0268: real time    0.0271
     EDDAV:  cpu time    2.2187: real time    2.2190
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2827: real time    2.3153

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2749764E-04  (-0.4946406E-04)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5515395 magnetization 

  free energy =  -0.143843274595E+04  energy without entropy=  -0.143840099112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0372
    FORNL :  cpu time    0.5588: real time    0.5589
    STRESS:  cpu time    0.1961: real time    0.1962
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.17522-16876.48060-17206.47395     1.43412  -346.20564  -116.87515
  Hartree  2442.90014  2825.90277  2563.07559     2.94143  -334.12669  -139.18109
  E(xc)   -3987.34166 -3985.40465 -3985.82286     3.60187     0.91143    -0.82488
  Local    2577.04043  1750.02317  2344.79738    -7.69192   683.86546   256.78713
  n-local -2681.75760 -2681.75760 -2681.75760     0.00000     0.00000     0.00000
  augment  1408.62574  1408.62574  1408.62574     0.00000     0.00000     0.00000
  Kinetic 10494.86117 10497.85202 10481.76813    -3.03485     2.11244     1.58656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.47848   -36.87063   -51.41906    -2.74935     6.55700     1.49256
  in kB     -30.88530   -26.19136   -36.52595    -1.95302     4.65782     1.06025
  external pressure =      -31.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.49 kB
  Total+kin.    -9.271     -10.614     -17.596      -2.781       1.915      -1.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.43274595 eV

  energy  without entropy=    -1438.40099112  energy(sigma->0) =    -1438.42216100
 
 d Force = 0.1477708E+00[ 0.219E-01, 0.274E+00]  d Energy = 0.1473720E+00 0.399E-03
 d Force =-0.5294601E+01[-0.719E+01,-0.340E+01]  d Ewald  =-0.5295158E+01 0.557E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0956


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.432746  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.034059 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5189: real time    0.5709
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36840.52 KBytes
  max/ min on nodes  :       4624.03       4585.08

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3217: real time   15.5512


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0581
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.7387: real time    3.7391
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8646: real time    3.8863

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1492581E+00  (-0.5196417E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5456504 magnetization 

  free energy =  -0.143858197658E+04  energy without entropy=  -0.143855398360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0608
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6674: real time    3.6677
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7981: real time    3.8224

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7044526E-02  (-0.7646853E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5399731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.1511  2.1511  1.7981  1.7981  1.5337  1.3258  1.2508  1.2508  1.0996  1.0112
  1.0112  0.7482  0.7482  0.8283  0.8283  0.6146  0.6146  0.4949  0.4949  0.6639
  0.6639  0.2757  0.2757  0.3840  0.3840  0.3840  0.3840  0.4713  0.4713  0.4920
  0.3105  0.3794  0.3794  0.3437  0.4249  0.4249  0.3771  0.4051

  free energy =  -0.143858902111E+04  energy without entropy=  -0.143856138219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0630
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3978: real time    3.3981
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5369: real time    3.5559

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2888523E-03  (-0.4133765E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5418892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1578  2.1578  1.8254  1.8254  1.4862  1.2891  1.2891  1.3195  1.1261  1.0041
  1.0041  0.8565  0.8565  0.7318  0.7318  0.5058  0.5058  0.6153  0.6153  0.6696
  0.6696  0.5754  0.5754  0.4185  0.4185  0.2737  0.2737  0.3820  0.3820  0.3024
  0.4002  0.4002  0.3740  0.3740  0.3504  0.3813  0.4272  0.4272  0.4437

  free energy =  -0.143858930996E+04  energy without entropy=  -0.143856145172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1725: real time    2.1727
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2428: real time    2.2616

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2133440E-04  (-0.4389843E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5418892 magnetization 

  free energy =  -0.143858933129E+04  energy without entropy=  -0.143856159067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17313.98221-16872.43329-17213.71205     0.05554  -347.36790  -114.71069
  Hartree  2450.99457  2830.10532  2556.58131     3.39005  -335.39589  -139.18026
  E(xc)   -3987.09726 -3985.18390 -3985.73189     3.63595     1.23534    -0.97994
  Local    2559.92357  1741.32342  2358.23374    -6.92192   685.77463   254.91336
  n-local -2681.42255 -2681.42255 -2681.42255     0.00000     0.00000     0.00000
  augment  1408.64861  1408.64861  1408.64861     0.00000     0.00000     0.00000
  Kinetic 10494.26870 10497.07687 10481.26440    -2.91384     1.85501     2.44170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.29804   -37.51699   -51.76991    -2.75422     6.10119     2.48417
  in kB     -31.46748   -26.65050   -36.77518    -1.95648     4.33403     1.76465
  external pressure =      -31.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.92 kB
  Total+kin.    -9.785     -11.362     -17.617      -2.856       1.760      -0.706


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.58933129 eV

  energy  without entropy=    -1438.56159067  energy(sigma->0) =    -1438.58008442
 
 d Force = 0.1569017E+00[ 0.302E-01, 0.284E+00]  d Energy = 0.1565853E+00 0.316E-03
 d Force =-0.5002216E+01[-0.693E+01,-0.308E+01]  d Ewald  =-0.5002721E+01 0.505E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0760: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.589331  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.190644 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5162: real time    0.5720
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36842.06 KBytes
  max/ min on nodes  :       4625.58       4586.62

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3557: real time   15.5632


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0572
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8075: real time    3.8078
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9339: real time    3.9552

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1508719E+00  (-0.5553374E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5397799 magnetization 

  free energy =  -0.143874018183E+04  energy without entropy=  -0.143871576202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0643
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6623: real time    3.6627
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7976: real time    3.8205

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8150091E-02  (-0.8707712E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5378867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.0285  1.8310  1.8310  1.7664  1.7664  1.3004  1.1190  0.9934  0.9934  1.0434
  0.9858  0.7802  0.7802  0.5314  0.5314  0.7485  0.7485  0.5007  0.5007  0.5354
  0.5354  0.2849  0.2849  0.4064  0.4064  0.5030  0.3669  0.3669  0.3111  0.3888
  0.3888  0.4002  0.4002  0.3845  0.3971  0.3971

  free energy =  -0.143874833192E+04  energy without entropy=  -0.143872390083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0616
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4091: real time    3.4094
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5473: real time    3.5658

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3520409E-03  (-0.4630962E-03)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5371408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.0539  1.8485  1.8485  1.7843  1.7843  1.3167  1.1661  1.0109  1.0109  1.0658
  0.8441  0.8441  0.8828  0.8828  0.5086  0.5086  0.6689  0.6689  0.5439  0.5439
  0.4659  0.4659  0.2850  0.2850  0.4045  0.4045  0.3576  0.3576  0.4094  0.4094
  0.3856  0.3856  0.3718  0.3718  0.4036  0.4036  0.4208

  free energy =  -0.143874868397E+04  energy without entropy=  -0.143872407912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1038: real time    2.1039
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1748: real time    2.1917

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.3302993E-04  (-0.4601283E-04)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5371408 magnetization 

  free energy =  -0.143874871700E+04  energy without entropy=  -0.143872412793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5560: real time    0.5564
    STRESS:  cpu time    0.1953: real time    0.1953
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.51327-16868.16920-17220.62330    -1.99276  -348.39581  -112.41318
  Hartree  2458.84857  2834.25862  2550.39002     3.44288  -336.37266  -138.94157
  E(xc)   -3986.84591 -3984.98693 -3985.64848     3.67873     1.55326    -1.11791
  Local    2543.82518  1732.53519  2371.01732    -5.19885   687.12527   252.57844
  n-local -2681.08935 -2681.08935 -2681.08935     0.00000     0.00000     0.00000
  augment  1408.66292  1408.66292  1408.66292     0.00000     0.00000     0.00000
  Kinetic 10493.61825 10496.27250 10480.87366    -2.79149     1.68160     3.34709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.12509   -38.14773   -52.04869    -2.86150     5.59167     3.45287
  in kB     -32.05498   -27.09856   -36.97322    -2.03269     3.97209     2.45277
  external pressure =      -32.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -13.33 kB
  Total+kin.   -10.328     -12.078     -17.587      -2.970       1.591      -0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.74871700 eV

  energy  without entropy=    -1438.72412793  energy(sigma->0) =    -1438.74052064
 
 d Force = 0.1598465E+00[ 0.321E-01, 0.288E+00]  d Energy = 0.1593857E+00 0.461E-03
 d Force =-0.4821523E+01[-0.679E+01,-0.286E+01]  d Ewald  =-0.4822009E+01 0.486E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.748717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.350030 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5206: real time    0.5748
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4622.62       4587.33

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.3707: real time   15.5734


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0561
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8114: real time    3.8118
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9370: real time    3.9577

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1470675E+00  (-0.5575921E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.5346187 magnetization 

  free energy =  -0.143889575151E+04  energy without entropy=  -0.143887283690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0654
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.6500: real time    3.6503
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8115

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7629906E-02  (-0.8253816E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.5277835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  1.9450  1.9450  1.9815  1.7730  1.7730  1.1257  1.1257  1.2035  1.2035  1.0270
  0.9058  0.9058  0.9395  0.9395  0.5190  0.5190  0.5955  0.5955  0.7208  0.6032
  0.6032  0.4960  0.4960  0.2830  0.2830  0.3924  0.3924  0.3675  0.3675  0.4926
  0.4926  0.3356  0.3356  0.4038  0.4038  0.3746  0.4020  0.3975  0.3975

  free energy =  -0.143890338142E+04  energy without entropy=  -0.143888054210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0608
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3420: real time    3.3423
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4800: real time    3.4987

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3319935E-03  (-0.4456366E-03)
 number of electron     895.9999913 magnetization 
 augmentation part      199.5294697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.0165  2.0165  1.7035  1.7035  1.6250  1.1863  1.1313  1.1313  1.0282  1.0282
  0.7263  0.7263  0.5357  0.5357  0.7461  0.7461  0.6983  0.5094  0.5094  0.4131
  0.4131  0.3460  0.3460  0.2888  0.2888  0.5312  0.5312  0.5410  0.3662  0.3662
  0.3535  0.4501  0.4501  0.4208  0.4208

  free energy =  -0.143890371341E+04  energy without entropy=  -0.143888093985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0613
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2573: real time    2.2576
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3282: real time    2.3469

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3261172E-04  (-0.5158740E-04)
 number of electron     895.9999913 magnetization 
 augmentation part      199.5294697 magnetization 

  free energy =  -0.143890374603E+04  energy without entropy=  -0.143888095346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5606: real time    0.5607
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.79339-16863.57246-17227.18147    -4.59465  -349.25902  -109.98675
  Hartree  2466.27886  2838.23688  2544.17732     3.06997  -337.05430  -138.50457
  E(xc)   -3986.59898 -3984.81813 -3985.57523     3.72834     1.85883    -1.24179
  Local    2528.90674  1723.59400  2383.40214    -2.58061   687.85619   249.76272
  n-local -2680.79687 -2680.79687 -2680.79687     0.00000     0.00000     0.00000
  augment  1408.67630  1408.67630  1408.67630     0.00000     0.00000     0.00000
  Kinetic 10492.97223 10495.53409 10480.63645    -2.66109     1.60289     4.32866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.98660   -38.77767   -52.29284    -3.03804     5.00459     4.35827
  in kB     -32.66696   -27.54604   -37.14665    -2.15809     3.55505     3.09593
  external pressure =      -32.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -13.74 kB
  Total+kin.   -10.920     -12.772     -17.536      -3.100       1.387       0.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.90374603 eV

  energy  without entropy=    -1438.88095346  energy(sigma->0) =    -1438.89614851
 
 d Force = 0.1555246E+00[ 0.261E-01, 0.285E+00]  d Energy = 0.1550290E+00 0.496E-03
 d Force =-0.4757767E+01[-0.676E+01,-0.275E+01]  d Ewald  =-0.4758263E+01 0.496E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.903746  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.505059 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5230: real time    0.5762
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4619.95       4586.06

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4856: real time   15.7158


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0589
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7640: real time    3.7644
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8903: real time    3.9132

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1356966E+00  (-0.5618634E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.5263823 magnetization 

  free energy =  -0.143903941003E+04  energy without entropy=  -0.143901628761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0729: real time    0.0921
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8189: real time    3.8398

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7605733E-02  (-0.8189644E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.5238958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.0108  2.0108  1.7111  1.7111  1.6314  1.2925  1.1229  1.1229  1.0385  1.0385
  0.8868  0.8868  0.9921  0.5403  0.5403  0.5821  0.5821  0.6992  0.6992  0.4381
  0.4381  0.5854  0.2979  0.2979  0.3690  0.3690  0.5084  0.5084  0.4731  0.4731
  0.3193  0.3875  0.3875  0.3471  0.3794  0.3794  0.4444

  free energy =  -0.143904701577E+04  energy without entropy=  -0.143902396562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3216: real time    3.3219
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4588: real time    3.4794

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3536544E-03  (-0.4418165E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.5240268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.0196  2.0196  1.7119  1.7119  1.6210  1.2669  1.1829  1.1829  1.1276  0.9947
  0.9947  0.8714  0.8714  0.5384  0.5384  0.6369  0.6369  0.7015  0.6497  0.6497
  0.4368  0.4368  0.5218  0.5218  0.2994  0.2994  0.2932  0.3777  0.3777  0.4704
  0.4704  0.4183  0.4183  0.3457  0.3725  0.3725  0.4059  0.4059

  free energy =  -0.143904736942E+04  energy without entropy=  -0.143902431453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2518: real time    2.2521
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3223: real time    2.3406

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3083736E-04  (-0.5204584E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.5240268 magnetization 

  free energy =  -0.143904740026E+04  energy without entropy=  -0.143902437011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5649: real time    0.5653
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.81634-16858.55186-17233.36971    -7.63179  -349.92078  -107.43072
  Hartree  2473.72314  2842.47334  2538.15445     2.80768  -337.36686  -137.95592
  E(xc)   -3986.35641 -3984.68423 -3985.51573     3.78448     2.15282    -1.34936
  Local    2514.84311  1714.11896  2395.27869     0.24684   687.89067   246.57566
  n-local -2680.59110 -2680.59110 -2680.59110     0.00000     0.00000     0.00000
  augment  1408.69432  1408.69432  1408.69432     0.00000     0.00000     0.00000
  Kinetic 10492.26526 10494.91247 10480.54888    -2.52375     1.59566     5.37813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.86950   -39.25959   -52.43169    -3.31655     4.35151     5.21779
  in kB     -33.29413   -27.88837   -37.24528    -2.35594     3.09113     3.70650
  external pressure =      -32.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -14.10 kB
  Total+kin.   -11.548     -13.338     -17.417      -3.270       1.151       0.919


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.04740026 eV

  energy  without entropy=    -1439.02437011  energy(sigma->0) =    -1439.03972354
 
 d Force = 0.1440812E+00[ 0.137E-01, 0.274E+00]  d Energy = 0.1436542E+00 0.427E-03
 d Force =-0.4808690E+01[-0.685E+01,-0.277E+01]  d Ewald  =-0.4809203E+01 0.514E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1387


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.047400  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.648713 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5277: real time    0.5832
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4622.34       4587.33

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4268: real time   15.6755


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1158
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7163: real time    3.7167
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8421: real time    3.9228

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1186907E+00  (-0.4483609E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5234855 magnetization 

  free energy =  -0.143916606009E+04  energy without entropy=  -0.143914046300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0657
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6618: real time    3.6622
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8009: real time    3.8226

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6509910E-02  (-0.7093832E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.5182070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.1210  2.1210  1.7667  1.5099  1.5099  1.3947  1.1988  1.0572  1.0572  1.0012
  0.6992  0.6992  0.8395  0.8395  0.5203  0.5203  0.6452  0.6452  0.4275  0.4275
  0.4319  0.4319  0.3440  0.3440  0.5280  0.5280  0.5344  0.5344  0.4664  0.4664
  0.3132  0.3427  0.3427  0.3977  0.3977

  free energy =  -0.143917257000E+04  energy without entropy=  -0.143914691579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3226: real time    3.3229
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4590: real time    3.4780

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2525461E-03  (-0.3751083E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.5195709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.1245  2.1245  1.7512  1.5255  1.5255  1.4124  1.2241  1.0786  1.0786  0.7062
  0.7062  0.8768  0.8768  0.9125  0.5325  0.5325  0.6189  0.6189  0.4233  0.4233
  0.6292  0.4269  0.4269  0.3504  0.3504  0.3048  0.3048  0.5318  0.5318  0.4771
  0.4771  0.4659  0.4659  0.3641  0.3967  0.3967

  free energy =  -0.143917282254E+04  energy without entropy=  -0.143914727922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0609
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2026: real time    2.2028
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2734: real time    2.2918

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1370398E-04  (-0.4206511E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.5195709 magnetization 

  free energy =  -0.143917283625E+04  energy without entropy=  -0.143914714358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.54489-16853.04352-17239.18318   -10.98921  -350.34078  -104.73741
  Hartree  2480.60832  2846.69425  2532.60476     2.12533  -337.42122  -137.05700
  E(xc)   -3986.12204 -3984.58617 -3985.47250     3.84578     2.43183    -1.43789
  Local    2502.19647  1704.27602  2406.34178     3.75625   687.32169   242.78574
  n-local -2680.50155 -2680.50155 -2680.50155     0.00000     0.00000     0.00000
  augment  1408.70515  1408.70515  1408.70515     0.00000     0.00000     0.00000
  Kinetic 10491.57967 10494.48736 10480.64857    -2.36141     1.64950     6.47474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.71036   -39.59994   -52.48844    -3.62327     3.64101     6.02818
  in kB     -33.89144   -28.13014   -37.28560    -2.57382     2.58642     4.28217
  external pressure =      -33.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -14.40 kB
  Total+kin.   -12.165     -13.780     -17.248      -3.430       0.886       1.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.17283625 eV

  energy  without entropy=    -1439.14714358  energy(sigma->0) =    -1439.16427202
 
 d Force = 0.1258818E+00[-0.605E-02, 0.258E+00]  d Energy = 0.1254360E+00 0.446E-03
 d Force =-0.4965830E+01[-0.704E+01,-0.289E+01]  d Ewald  =-0.4966376E+01 0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.172836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.774149 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5169: real time    0.5708
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4621.64       4586.77

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.2909: real time   15.5512


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0567
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6251: real time    3.6254
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.7520: real time    3.7721

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9548061E-01  (-0.3373631E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.5198984 magnetization 

  free energy =  -0.143926830316E+04  energy without entropy=  -0.143923746443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6800: real time    3.6803
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8370

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5775949E-02  (-0.6374407E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5125220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1403  2.1403  1.8033  1.6226  1.6226  1.5218  1.0311  1.0311  1.1009  1.1009
  0.7189  0.7189  0.8619  0.8619  0.5279  0.5279  0.6756  0.6756  0.7134  0.7134
  0.4327  0.4327  0.5096  0.5096  0.4203  0.4203  0.2883  0.2883  0.5252  0.3636
  0.3636  0.4759  0.4759  0.4256  0.4256  0.3397  0.4061  0.3625

  free energy =  -0.143927407911E+04  energy without entropy=  -0.143924344603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.2991: real time    3.2994
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4334: real time    3.4572

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2209029E-03  (-0.3341398E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5143376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.1352  2.1352  1.8704  1.6123  1.6123  1.5213  1.0983  1.0983  0.9259  0.9259
  0.9834  0.9834  0.7127  0.7127  0.8525  0.8525  0.5278  0.5278  0.6331  0.6331
  0.4228  0.4228  0.5280  0.5280  0.4137  0.4137  0.3030  0.3030  0.5221  0.5221
  0.5061  0.4441  0.4441  0.3646  0.3646  0.3457  0.3665  0.3665  0.3937

  free energy =  -0.143927430001E+04  energy without entropy=  -0.143924377573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0602
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1436: real time    2.1438
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2129: real time    2.2312

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2041138E-04  (-0.3802268E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5143376 magnetization 

  free energy =  -0.143927432042E+04  energy without entropy=  -0.143924375818E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.91647-16847.01513-17244.62790   -14.55943  -350.47764  -101.89162
  Hartree  2487.19109  2851.12580  2527.25453     1.35125  -337.11253  -136.00449
  E(xc)   -3985.91412 -3984.54320 -3985.45926     3.90970     2.69089    -1.50751
  Local    2490.57967  1693.72760  2416.81404     7.50979   686.03531   238.60259
  n-local -2680.47734 -2680.47734 -2680.47734     0.00000     0.00000     0.00000
  augment  1408.68173  1408.68173  1408.68173     0.00000     0.00000     0.00000
  Kinetic 10490.86080 10494.27368 10480.88838    -2.17137     1.73929     7.57394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.62613   -39.85834   -52.55730    -3.96006     2.87532     6.77291
  in kB     -34.54197   -28.31370   -37.33451    -2.81306     2.04251     4.81119
  external pressure =      -33.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -14.70 kB
  Total+kin.   -12.851     -14.141     -17.100      -3.584       0.590       2.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.27432042 eV

  energy  without entropy=    -1439.24375818  energy(sigma->0) =    -1439.26413301
 
 d Force = 0.1017709E+00[-0.308E-01, 0.234E+00]  d Energy = 0.1014842E+00 0.287E-03
 d Force =-0.5211700E+01[-0.732E+01,-0.311E+01]  d Ewald  =-0.5212299E+01 0.598E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.274320  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.875633 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5231: real time    0.6101
    FEWALD:  cpu time    0.0088: real time    0.0102

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4621.64       4587.47

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.1477: real time   15.3980


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0715
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6968: real time    3.6972
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8238: real time    3.8589

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6701121E-01  (-0.3578621E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5148609 magnetization 

  free energy =  -0.143934131122E+04  energy without entropy=  -0.143930504222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0639
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6870: real time    3.6873
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8458

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5611587E-02  (-0.6192476E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5130905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.1461  1.9858  1.7646  1.7646  1.6217  1.0978  1.0978  1.1682  1.1682  0.8379
  0.8379  0.9529  0.9011  0.7285  0.7285  0.5140  0.5140  0.5148  0.5148  0.4641
  0.4641  0.3853  0.3853  0.5519  0.5519  0.3013  0.3460  0.3460  0.3810  0.3810
  0.4668  0.4668  0.3448  0.3648  0.4505  0.4144

  free energy =  -0.143934692281E+04  energy without entropy=  -0.143931038989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3382: real time    3.3385
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4740: real time    3.4949

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2031056E-03  (-0.3127089E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5133062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1368  1.9859  1.8497  1.8497  1.4509  1.1085  1.1085  1.1537  1.1537  0.8436
  0.8436  0.9534  0.9534  0.7402  0.7402  0.5246  0.5246  0.5293  0.5293  0.4273
  0.4273  0.4111  0.4111  0.3619  0.3619  0.3002  0.5491  0.5491  0.4941  0.4941
  0.3771  0.3771  0.3471  0.3658  0.4494  0.4494  0.4332

  free energy =  -0.143934712591E+04  energy without entropy=  -0.143931068629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0615
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1094: real time    2.1097
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1807: real time    2.1990

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1750870E-04  (-0.3048657E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5133062 magnetization 

  free energy =  -0.143934714342E+04  energy without entropy=  -0.143931061601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5641: real time    0.5642
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.84548-16840.46345-17249.72176   -18.24638  -350.29258   -98.87026
  Hartree  2493.57224  2855.68597  2522.15663     0.49794  -336.65068  -134.65560
  E(xc)   -3985.72470 -3984.54060 -3985.46245     3.96927     2.93299    -1.55763
  Local    2479.94583  1682.70875  2426.80182    11.38840   684.25995   233.87455
  n-local -2680.58808 -2680.58808 -2680.58808     0.00000     0.00000     0.00000
  augment  1408.67173  1408.67173  1408.67173     0.00000     0.00000     0.00000
  Kinetic 10490.15519 10494.30056 10481.26274    -1.92946     1.82113     8.63465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.44475   -39.85660   -52.51083    -4.32023     2.07081     7.42571
  in kB     -35.12348   -28.31246   -37.30150    -3.06891     1.47101     5.27491
  external pressure =      -33.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -14.89 kB
  Total+kin.   -13.480     -14.294     -16.884      -3.732       0.269       2.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.34714342 eV

  energy  without entropy=    -1439.31061601  energy(sigma->0) =    -1439.33496762
 
 d Force = 0.7313327E-01[-0.600E-01, 0.206E+00]  d Energy = 0.7282300E-01 0.310E-03
 d Force =-0.5528293E+01[-0.766E+01,-0.340E+01]  d Ewald  =-0.5528965E+01 0.671E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.347143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.948456 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5206: real time    0.6023
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4623.89       4589.72

    ORTHCH:  cpu time    0.2563: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.2263: real time   15.4767


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0555
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6635: real time    3.6638
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8082

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3487294E-01  (-0.3746006E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5197719 magnetization 

  free energy =  -0.143938199885E+04  energy without entropy=  -0.143934031472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0725
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.6805: real time    3.6809
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8285: real time    3.8491

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5481206E-02  (-0.6104992E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5098648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1378  2.0353  1.8694  1.8694  1.4528  1.3102  1.3102  1.1315  1.1315  0.8965
  0.8965  0.9246  0.9246  0.7151  0.7151  0.5142  0.5142  0.6014  0.6014  0.5682
  0.5682  0.4521  0.4521  0.4203  0.4203  0.2763  0.5401  0.5401  0.3560  0.3560
  0.3843  0.3843  0.3266  0.3366  0.3729  0.4110  0.4551  0.4551  0.4729

  free energy =  -0.143938748006E+04  energy without entropy=  -0.143934612892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0707
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2913: real time    3.2916
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4199: real time    3.4571

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2100430E-03  (-0.3091211E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5120438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1295  2.1295  1.8720  1.8720  1.2464  1.2464  1.0795  1.0795  0.9928  0.9928
  0.5701  0.5701  0.7578  0.7578  0.6778  0.6778  0.6855  0.5466  0.5466  0.4479
  0.4479  0.3960  0.3960  0.4820  0.4820  0.3330  0.3330  0.4822  0.4513  0.4513
  0.3579  0.3579  0.3660  0.3660  0.3810

  free energy =  -0.143938769010E+04  energy without entropy=  -0.143934633632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1047: real time    2.1049
       DOS:  cpu time    0.0020: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.1745: real time    2.1948

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1705084E-04  (-0.3434816E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5120438 magnetization 

  free energy =  -0.143938770715E+04  energy without entropy=  -0.143934646046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.23156-16833.41483-17254.49347   -21.96655  -349.75351   -95.64343
  Hartree  2499.88657  2860.61907  2517.23513    -0.34714  -335.84153  -132.94325
  E(xc)   -3985.56912 -3984.59722 -3985.49164     4.02510     3.16103    -1.58832
  Local    2470.04257  1670.90739  2436.37418    15.24197   681.83330   228.56743
  n-local -2680.81385 -2680.81385 -2680.81385     0.00000     0.00000     0.00000
  augment  1408.63182  1408.63182  1408.63182     0.00000     0.00000     0.00000
  Kinetic 10489.46014 10494.61618 10481.76994    -1.64516     1.86319     9.59420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.22490   -39.68292   -52.41937    -4.69178     1.26248     7.98663
  in kB     -35.67767   -28.18908   -37.23653    -3.33284     0.89681     5.67337
  external pressure =      -33.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -15.02 kB
  Total+kin.   -14.089     -14.304     -16.654      -3.866      -0.055       3.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.38770715 eV

  energy  without entropy=    -1439.34646046  energy(sigma->0) =    -1439.37395825
 
 d Force = 0.4111806E-01[-0.921E-01, 0.174E+00]  d Energy = 0.4056373E-01 0.554E-03
 d Force =-0.5890426E+01[-0.804E+01,-0.374E+01]  d Ewald  =-0.5891169E+01 0.744E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.387707  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.989020 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5191: real time    0.5698
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4622.77       4591.69

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.1531: real time   15.3781


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0598
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6774: real time    3.6778
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8048: real time    3.8280

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.7468559E-03  (-0.4839671E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.5155539 magnetization 

  free energy =  -0.143938694324E+04  energy without entropy=  -0.143934420498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0609
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6917: real time    3.6922
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8481

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7203102E-02  (-0.7794832E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.5136469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.1336  2.1336  1.9094  1.9094  1.3015  1.3015  1.0808  1.0808  1.0022  1.0022
  0.8668  0.8668  0.5739  0.5739  0.7677  0.7677  0.5106  0.5106  0.5656  0.5656
  0.3301  0.3301  0.4017  0.4017  0.5210  0.5210  0.5105  0.4938  0.4938  0.4466
  0.4466  0.3537  0.3537  0.3560  0.3560  0.4364  0.4007

  free energy =  -0.143939414634E+04  energy without entropy=  -0.143935143755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4063: real time    3.4067
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5352: real time    3.5618

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3054554E-03  (-0.4011807E-03)
 number of electron     895.9999754 magnetization 
 augmentation part      199.5142470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.1351  2.1161  1.9554  1.9554  1.3212  1.3212  1.0785  1.0785  0.9880  0.9880
  0.8867  0.8867  0.8550  0.5694  0.5694  0.6281  0.6281  0.7229  0.5916  0.5916
  0.4596  0.4596  0.3163  0.3163  0.3788  0.3788  0.4761  0.4761  0.4896  0.4896
  0.3635  0.3635  0.4136  0.4136  0.3501  0.3734  0.3896  0.4562

  free energy =  -0.143939445180E+04  energy without entropy=  -0.143935172385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0599
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1056: real time    2.1058
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1772: real time    2.1936

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1707673E-04  (-0.3922361E-04)
 number of electron     895.9999754 magnetization 
 augmentation part      199.5142470 magnetization 

  free energy =  -0.143939446888E+04  energy without entropy=  -0.143935169104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5679: real time    0.5681
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.96272-16825.92222-17258.98007   -25.65162  -348.83811   -92.17492
  Hartree  2505.74469  2865.58949  2513.10177    -1.39016  -335.02890  -131.12934
  E(xc)   -3985.44006 -3984.69374 -3985.52973     4.07291     3.37037    -1.60204
  Local    2461.18218  1658.77339  2445.00416    19.22662   679.12568   222.92822
  n-local -2681.19716 -2681.19716 -2681.19716     0.00000     0.00000     0.00000
  augment  1408.61105  1408.61105  1408.61105     0.00000     0.00000     0.00000
  Kinetic 10488.84647 10495.21611 10482.39157    -1.30988     1.84682    10.40277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.84704   -39.25456   -52.22989    -5.05211     0.47586     8.42469
  in kB     -36.11961   -27.88480   -37.10193    -3.58881     0.33803     5.98455
  external pressure =      -33.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -15.02 kB
  Total+kin.   -14.588     -14.111     -16.374      -3.976      -0.369       3.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.39446888 eV

  energy  without entropy=    -1439.35169104  energy(sigma->0) =    -1439.38020960
 
 d Force = 0.7182659E-02[-0.126E+00, 0.140E+00]  d Energy = 0.6761727E-02 0.421E-03
 d Force =-0.6273651E+01[-0.844E+01,-0.411E+01]  d Ewald  =-0.6274489E+01 0.838E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.394469  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.995781 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5179: real time    0.6459
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4623.33       4591.41

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.2805: real time   17.2173


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0570
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6339: real time    3.6343
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7847

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3539446E-01  (-0.4714014E-02)
 number of electron     895.9999720 magnetization 
 augmentation part      199.5256673 magnetization 

  free energy =  -0.143935905734E+04  energy without entropy=  -0.143932016290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0707
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6535: real time    3.6539
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7854: real time    3.8203

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6867311E-02  (-0.7494339E-02)
 number of electron     895.9999720 magnetization 
 augmentation part      199.5205657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.1605  1.7503  1.7503  1.7210  1.3396  1.3396  1.1312  1.1312  0.9346  0.9346
  0.9817  0.9817  0.6493  0.6493  0.5311  0.5311  0.4908  0.4908  0.5533  0.5533
  0.5827  0.2850  0.2850  0.3611  0.3611  0.4524  0.4524  0.5231  0.3497  0.3497
  0.4353  0.4353  0.4352  0.3912  0.4086

  free energy =  -0.143936592465E+04  energy without entropy=  -0.143932706326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0579
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4251: real time    3.4255
       DOS:  cpu time    0.0019: real time    0.0092
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5527: real time    3.5836

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2841266E-03  (-0.4337929E-03)
 number of electron     895.9999720 magnetization 
 augmentation part      199.5197043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.1598  1.7744  1.7744  1.7210  1.4500  1.3442  1.3442  1.0986  0.9623  0.9623
  0.9169  0.9169  0.5515  0.5515  0.4894  0.4894  0.5967  0.5967  0.6237  0.6237
  0.5431  0.5431  0.5641  0.2855  0.2855  0.4215  0.4215  0.3740  0.3740  0.3477
  0.3477  0.4384  0.4384  0.4392  0.3969  0.3969

  free energy =  -0.143936620878E+04  energy without entropy=  -0.143932737533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.1101
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1599: real time    2.1601
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2419: real time    2.2989

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2000728E-05  (-0.4987608E-04)
 number of electron     895.9999720 magnetization 
 augmentation part      199.5197043 magnetization 

  free energy =  -0.143936621078E+04  energy without entropy=  -0.143932734710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0441
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.92252-16818.06130-17263.22761   -29.24915  -347.53694   -88.42231
  Hartree  2511.48611  2870.61655  2509.32735    -2.35949  -334.04010  -128.87130
  E(xc)   -3985.35432 -3984.84229 -3985.58752     4.11268     3.56127    -1.59633
  Local    2452.87297  1646.34924  2453.15389    23.01519   676.01139   216.64487
  n-local -2681.68831 -2681.68831 -2681.68831     0.00000     0.00000     0.00000
  augment  1408.58211  1408.58211  1408.58211     0.00000     0.00000     0.00000
  Kinetic 10488.26946 10496.08412 10483.07652    -0.92555     1.75009    11.00483
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.38599   -38.59136   -51.99505    -5.40632    -0.25430     8.75976
  in kB     -36.50246   -27.41369   -36.93511    -3.84043    -0.18065     6.22257
  external pressure =      -33.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -14.95 kB
  Total+kin.   -15.027     -13.731     -16.085      -4.069      -0.650       3.953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36621078 eV

  energy  without entropy=    -1439.32734710  energy(sigma->0) =    -1439.35325622
 
 d Force =-0.2766051E-01[-0.160E+00, 0.105E+00]  d Energy =-0.2825810E-01 0.598E-03
 d Force =-0.6652559E+01[-0.882E+01,-0.448E+01]  d Ewald  =-0.6653455E+01 0.896E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.366211  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.967523 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5287: real time    0.8383
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4618.27       4593.38

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.2937: real time   15.8324


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0574
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7901: real time    3.7906
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9169: real time    3.9388

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.7170739E-01  (-0.5746443E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.5293545 magnetization 

  free energy =  -0.143929450139E+04  energy without entropy=  -0.143926513248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0837
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6337: real time    3.6344
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8161

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7575213E-02  (-0.8176552E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.5251095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  2.1630  1.9179  1.9179  1.6871  1.3933  1.3933  1.4141  1.0615  1.0615  0.9430
  0.8680  0.8680  0.5741  0.5741  0.7369  0.7369  0.6129  0.6129  0.4763  0.4763
  0.1821  0.6306  0.4010  0.4010  0.3126  0.3126  0.5031  0.5031  0.5049  0.4171
  0.4171  0.3596  0.3596  0.3516  0.4072  0.4072  0.4347  0.4347

  free energy =  -0.143930207660E+04  energy without entropy=  -0.143927295481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4549: real time    3.4553
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5868: real time    3.6131

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3442728E-03  (-0.4615813E-03)
 number of electron     895.9999752 magnetization 
 augmentation part      199.5252161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.1631  1.9269  1.9269  1.6877  1.4092  1.4092  1.4577  1.1824  1.1824  0.8896
  0.8896  0.7770  0.7770  0.6646  0.6646  0.5506  0.5506  0.6725  0.6725  0.1794
  0.4373  0.4373  0.5802  0.5802  0.4172  0.4172  0.2906  0.2906  0.4338  0.4338
  0.4818  0.3710  0.3710  0.3535  0.3535  0.4251  0.4251  0.4307  0.4283

  free energy =  -0.143930242087E+04  energy without entropy=  -0.143927317469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0589
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2149: real time    2.2151
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2771: real time    2.3010

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1753862E-04  (-0.4999451E-04)
 number of electron     895.9999752 magnetization 
 augmentation part      199.5252161 magnetization 

  free energy =  -0.143930243841E+04  energy without entropy=  -0.143927319934E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5564: real time    0.5568
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.99293-16809.92552-17267.28763   -32.72549  -345.85630   -84.33857
  Hartree  2516.79882  2875.65457  2505.85638    -3.40258  -332.91919  -126.42217
  E(xc)   -3985.31729 -3985.04379 -3985.66443     4.14107     3.73395    -1.57092
  Local    2445.18715  1633.63028  2460.80435    26.74224   672.58510   209.97486
  n-local -2682.28123 -2682.28123 -2682.28123     0.00000     0.00000     0.00000
  augment  1408.53086  1408.53086  1408.53086     0.00000     0.00000     0.00000
  Kinetic 10487.80215 10497.21885 10483.84254    -0.48434     1.56747    11.33943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.90396   -37.84744   -51.83063    -5.72909    -0.88897     8.98263
  in kB     -36.87040   -26.88524   -36.81832    -4.06971    -0.63148     6.38089
  external pressure =      -33.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -14.86 kB
  Total+kin.   -15.446     -13.274     -15.871      -4.129      -0.874       4.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.30243841 eV

  energy  without entropy=    -1439.27319934  energy(sigma->0) =    -1439.29269206
 
 d Force =-0.6321703E-01[-0.196E+00, 0.697E-01]  d Energy =-0.6377236E-01 0.555E-03
 d Force =-0.7004610E+01[-0.918E+01,-0.483E+01]  d Ewald  =-0.7005541E+01 0.931E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.302438  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.903751 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5217: real time    0.5705
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4618.55       4593.23

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4943: real time   15.6998


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0619
    SETDIJ:  cpu time    0.0247: real time    0.0253
     EDDAV:  cpu time    3.7726: real time    3.7730
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9011: real time    3.9297

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1101987E+00  (-0.6999949E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.5351592 magnetization 

  free energy =  -0.143919222217E+04  energy without entropy=  -0.143917706372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6092: real time    3.6096
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7477: real time    3.7659

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9829217E-02  (-0.1047543E-01)
 number of electron     895.9999873 magnetization 
 augmentation part      199.5304674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  2.0194  1.7860  1.7860  1.5330  1.3649  1.3649  1.2368  1.2368  1.1106  0.8616
  0.8616  0.7625  0.7625  0.6646  0.6646  0.5181  0.5181  0.1929  0.4118  0.4118
  0.3191  0.3191  0.4540  0.4540  0.3983  0.3983  0.5455  0.4917  0.4917  0.3263
  0.3577  0.3577  0.4634  0.4081  0.4275  0.4275

  free energy =  -0.143920205139E+04  energy without entropy=  -0.143918691618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0609
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.3998: real time    3.4002
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5398: real time    3.5574

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4641361E-03  (-0.5852687E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.5307930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  2.0442  1.8539  1.8539  1.5928  1.3828  1.3828  1.2605  1.2605  1.1141  0.8121
  0.8121  0.8756  0.8229  0.6475  0.6475  0.5367  0.5367  0.1952  0.4232  0.4232
  0.3495  0.3495  0.4341  0.4341  0.4599  0.4599  0.2876  0.5221  0.4971  0.4971
  0.3726  0.3726  0.3613  0.3613  0.4392  0.4217  0.4217

  free energy =  -0.143920251552E+04  energy without entropy=  -0.143918750033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0601
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.3234: real time    2.3238
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3945: real time    2.4113

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5330660E-04  (-0.6316959E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.5307930 magnetization 

  free energy =  -0.143920256883E+04  energy without entropy=  -0.143918752314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5663: real time    0.5664
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.06017-16801.62323-17271.21468   -36.06290  -343.81873   -79.87570
  Hartree  2522.18676  2880.67189  2502.69630    -4.52877  -331.74750  -123.59595
  E(xc)   -3985.33626 -3985.30550 -3985.76390     4.15878     3.88682    -1.52918
  Local    2437.58220  1620.81295  2468.10075    30.39543   668.96043   202.70424
  n-local -2682.91428 -2682.91428 -2682.91428     0.00000     0.00000     0.00000
  augment  1408.44740  1408.44740  1408.44740     0.00000     0.00000     0.00000
  Kinetic 10487.40966 10498.56296 10484.62344     0.00506     1.30764    11.40016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.31617   -36.97928   -51.65646    -6.03239    -1.41134     9.10357
  in kB     -37.16322   -26.26853   -36.69459    -4.28516    -1.00255     6.46680
  external pressure =      -33.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -14.72 kB
  Total+kin.   -15.781     -12.707     -15.680      -4.169      -1.032       4.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.20256883 eV

  energy  without entropy=    -1439.18752314  energy(sigma->0) =    -1439.19755360
 
 d Force =-0.9933354E-01[-0.232E+00, 0.335E-01]  d Energy =-0.9986959E-01 0.536E-03
 d Force =-0.7307056E+01[-0.948E+01,-0.514E+01]  d Ewald  =-0.7308012E+01 0.956E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.202569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.803881 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5182: real time    0.6013
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4619.25       4599.28

    ORTHCH:  cpu time    0.2561: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5244: real time   15.7517


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0595
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7018: real time    3.7022
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8326: real time    3.8533

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1439172E+00  (-0.4180680E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5413958 magnetization 

  free energy =  -0.143905859831E+04  energy without entropy=  -0.143905972792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0595
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6439: real time    3.6443
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8011

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7216418E-02  (-0.7862508E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5390952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  1.9900  1.8254  1.8254  1.5165  1.4210  1.4210  1.2577  1.2577  1.2082  0.9685
  0.9685  0.8388  0.8087  0.8087  0.7211  0.5903  0.5903  0.1852  0.3370  0.3370
  0.4201  0.4201  0.4909  0.4909  0.4488  0.4488  0.6022  0.3865  0.3865  0.4774
  0.4774  0.3519  0.3519  0.3340  0.3473  0.4403  0.4403  0.4413  0.4226

  free energy =  -0.143906581472E+04  energy without entropy=  -0.143906697267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0770
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.3924: real time    3.3928
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5398: real time    3.5655

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3181562E-03  (-0.4171168E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5390617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7492
  2.0094  2.0094  1.7407  1.7407  1.3148  1.3148  1.1817  1.1817  1.0229  0.8803
  0.8803  0.7645  0.7645  0.5697  0.5697  0.4848  0.4848  0.4734  0.4734  0.2784
  0.2784  0.2214  0.4517  0.4517  0.5772  0.5758  0.5323  0.3383  0.3383  0.3318
  0.3902  0.3902  0.4007  0.4007  0.4041

  free energy =  -0.143906613288E+04  energy without entropy=  -0.143906733228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0584
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1306: real time    2.1309
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1964: real time    2.2172

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2734822E-04  (-0.4711047E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5390617 magnetization 

  free energy =  -0.143906616023E+04  energy without entropy=  -0.143906736138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5599: real time    0.5603
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.01925-16793.27365-17275.06270   -39.25918  -341.46295   -74.98697
  Hartree  2527.50718  2885.42478  2499.69396    -5.63809  -330.61003  -120.52188
  E(xc)   -3985.39981 -3985.60749 -3985.87115     4.16330     4.01671    -1.47457
  Local    2430.03937  1608.29309  2475.25006    33.87910   665.25993   194.91900
  n-local -2683.62382 -2683.62382 -2683.62382     0.00000     0.00000     0.00000
  augment  1408.37087  1408.37087  1408.37087     0.00000     0.00000     0.00000
  Kinetic 10487.18352 10500.10285 10485.46378     0.55988     0.97614    11.17192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.57342   -35.94485   -51.41047    -6.29499    -1.82021     9.10750
  in kB     -37.34596   -25.53372   -36.51985    -4.47170    -1.29300     6.46959
  external pressure =      -33.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -14.49 kB
  Total+kin.   -15.994     -12.002     -15.471      -4.178      -1.127       4.896


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.06616023 eV

  energy  without entropy=    -1439.06736138  energy(sigma->0) =    -1439.06656061
 
 d Force =-0.1357740E+00[-0.269E+00,-0.255E-02]  d Energy =-0.1364086E+00 0.635E-03
 d Force =-0.7541116E+01[-0.970E+01,-0.538E+01]  d Ewald  =-0.7542077E+01 0.962E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0936


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.066160  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.667473 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5153: real time    0.5679
    FEWALD:  cpu time    0.0078: real time    0.0081

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4617.56       4598.58

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2762: real time   15.4658


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7822: real time    3.7827
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9118: real time    3.9383

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1804279E+00  (-0.4127000E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.5522796 magnetization 

  free energy =  -0.143888570494E+04  energy without entropy=  -0.143890193944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0606
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6160: real time    3.6164
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7559: real time    3.7741

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7354239E-02  (-0.7970885E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.5512747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  2.0252  2.0252  1.7816  1.7816  1.3229  1.3229  1.1325  1.1325  0.9945  0.9945
  1.0408  0.8220  0.8220  0.6014  0.6014  0.6546  0.6546  0.4743  0.4743  0.4963
  0.4963  0.2760  0.2760  0.2155  0.3558  0.3558  0.4054  0.4054  0.4893  0.4893
  0.4724  0.3983  0.3983  0.3909  0.3909  0.3821  0.3492

  free energy =  -0.143889305918E+04  energy without entropy=  -0.143890936568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0642
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.4106: real time    3.4111
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0076: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5552: real time    3.5759

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3252056E-03  (-0.4185905E-03)
 number of electron     896.0000203 magnetization 
 augmentation part      199.5505342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  2.0560  2.0560  1.7990  1.7990  1.3178  1.3178  1.1341  1.1341  1.0217  1.0217
  1.0718  0.8132  0.8132  0.7467  0.7467  0.5719  0.5719  0.4833  0.4833  0.2922
  0.2922  0.5032  0.5032  0.2189  0.5485  0.5485  0.3524  0.3524  0.4126  0.4126
  0.4702  0.4702  0.3828  0.3828  0.4234  0.3481  0.3794  0.3794

  free energy =  -0.143889338439E+04  energy without entropy=  -0.143890968757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0820
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1159: real time    2.1162
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1868: real time    2.2263

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2945641E-04  (-0.4206662E-04)
 number of electron     896.0000203 magnetization 
 augmentation part      199.5505342 magnetization 

  free energy =  -0.143889341384E+04  energy without entropy=  -0.143890976913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0644: real time    0.0649
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.77479-16785.00922-17278.88175   -42.32851  -338.84381   -69.62971
  Hartree  2532.70174  2889.97847  2497.07485    -6.88663  -329.46840  -117.06411
  E(xc)   -3985.49628 -3985.93447 -3985.97742     4.15723     4.12250    -1.40988
  Local    2422.57822  1596.17376  2482.09244    37.37726   661.48592   186.45223
  n-local -2684.40208 -2684.40208 -2684.40208     0.00000     0.00000     0.00000
  augment  1408.33547  1408.33547  1408.33547     0.00000     0.00000     0.00000
  Kinetic 10487.15288 10501.77000 10486.38542     1.16825     0.59582    10.67798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.53631   -34.71952   -51.00454    -6.51239    -2.10797     9.02651
  in kB     -37.31960   -24.66330   -36.23150    -4.62613    -1.49741     6.41205
  external pressure =      -32.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -14.10 kB
  Total+kin.   -15.984     -11.140     -15.184      -4.156      -1.153       5.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.89341384 eV

  energy  without entropy=    -1438.90976913  energy(sigma->0) =    -1438.89886561
 
 d Force =-0.1723875E+00[-0.306E+00,-0.389E-01]  d Energy =-0.1727464E+00 0.359E-03
 d Force =-0.7688917E+01[-0.984E+01,-0.554E+01]  d Ewald  =-0.7689829E+01 0.912E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.893414  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.494726 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5188: real time    0.5654
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4617.00       4598.44

    ORTHCH:  cpu time    0.2548: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3386: real time   15.5501


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0583
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6859: real time    3.6864
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8372

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2157149E+00  (-0.4016293E-02)
 number of electron     896.0000218 magnetization 
 augmentation part      199.5684799 magnetization 

  free energy =  -0.143867766953E+04  energy without entropy=  -0.143870487066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0613
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6235: real time    3.6239
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7642: real time    3.7826

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6610312E-02  (-0.7258441E-02)
 number of electron     896.0000218 magnetization 
 augmentation part      199.5633987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7523
  2.1107  2.1107  1.7063  1.2272  1.2091  1.2091  1.1319  1.1319  0.9752  0.9752
  0.9813  0.9813  0.7868  0.5521  0.5521  0.5936  0.5936  0.4977  0.4977  0.2834
  0.2834  0.6028  0.5712  0.4337  0.4337  0.2765  0.4938  0.3621  0.3621  0.4142
  0.4142  0.4347  0.4347  0.3540  0.3540

  free energy =  -0.143868427984E+04  energy without entropy=  -0.143871162359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0619
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4529: real time    3.4534
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5938: real time    3.6119

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3194160E-03  (-0.3924129E-03)
 number of electron     896.0000218 magnetization 
 augmentation part      199.5636754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.1533  2.1533  1.6912  1.3672  1.3672  1.1343  1.1343  1.1413  1.1413  1.0116
  1.0116  0.9182  0.7909  0.6177  0.6177  0.5246  0.5246  0.6182  0.6182  0.2796
  0.2796  0.5530  0.5530  0.4455  0.4455  0.3868  0.3868  0.4192  0.4192  0.4398
  0.4398  0.3580  0.3580  0.3595  0.3595  0.3013

  free energy =  -0.143868459926E+04  energy without entropy=  -0.143871196332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0597
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1211: real time    2.1214
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1911: real time    2.2089

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1792794E-04  (-0.4244776E-04)
 number of electron     896.0000218 magnetization 
 augmentation part      199.5636754 magnetization 

  free energy =  -0.143868461719E+04  energy without entropy=  -0.143871195192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.24718-16776.96932-17282.71312   -45.29732  -336.02923   -63.76677
  Hartree  2537.62228  2894.33263  2494.86721    -8.18167  -328.45168  -113.27083
  E(xc)   -3985.63944 -3986.29255 -3986.09418     4.13583     4.20473    -1.33951
  Local    2415.21352  1584.59198  2488.61561    40.78623   657.81932   177.30810
  n-local -2685.16485 -2685.16485 -2685.16485     0.00000     0.00000     0.00000
  augment  1408.30558  1408.30558  1408.30558     0.00000     0.00000     0.00000
  Kinetic 10487.31678 10503.46339 10487.35515     1.84860     0.17869     9.94809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.22478   -33.36462   -50.46006    -6.70833    -2.27818     8.87907
  in kB     -37.09830   -23.70083   -35.84472    -4.76532    -1.61832     6.30732
  external pressure =      -32.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -13.59 kB
  Total+kin.   -15.763     -10.164     -14.837      -4.123      -1.114       5.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.68461719 eV

  energy  without entropy=    -1438.71195192  energy(sigma->0) =    -1438.69372876
 
 d Force =-0.2085118E+00[-0.342E+00,-0.750E-01]  d Energy =-0.2087967E+00 0.285E-03
 d Force =-0.7735461E+01[-0.987E+01,-0.560E+01]  d Ewald  =-0.7736304E+01 0.843E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.684617  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.285930 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5187: real time    0.5681
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4613.62       4595.62

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2911: real time   15.4762


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0632
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7054: real time    3.7060
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8346: real time    3.8614

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2506719E+00  (-0.4095542E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5792971 magnetization 

  free energy =  -0.143843392739E+04  energy without entropy=  -0.143846574255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6317: real time    3.6323
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.7915

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7196526E-02  (-0.7878888E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5756282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.1080  1.9570  1.9570  1.6403  1.2473  1.2473  1.2138  1.1625  1.1625  1.0431
  1.0431  0.7561  0.7561  0.8120  0.7405  0.7405  0.6539  0.5727  0.5727  0.4834
  0.4834  0.3615  0.3615  0.2837  0.2837  0.4860  0.4860  0.5371  0.4630  0.4630
  0.3138  0.3138  0.3832  0.3832  0.3480  0.3480  0.3811  0.3811

  free energy =  -0.143844112392E+04  energy without entropy=  -0.143847308741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0593
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4526: real time    3.4529
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6090

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3084059E-03  (-0.4497177E-03)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5763518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1128  1.9522  1.9522  1.6435  1.2520  1.2520  1.2500  1.2500  1.0582  1.0582
  1.1770  0.8993  0.8993  0.8029  0.7532  0.7532  0.6847  0.5837  0.5837  0.4622
  0.4622  0.5267  0.5267  0.3703  0.3703  0.5327  0.2911  0.2911  0.4410  0.4410
  0.3186  0.3186  0.3692  0.3692  0.3326  0.3962  0.3962  0.3688  0.3688

  free energy =  -0.143844143232E+04  energy without entropy=  -0.143847345975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1559: real time    2.1563
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.2287: real time    2.2544

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1790199E-04  (-0.5353014E-04)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5763518 magnetization 

  free energy =  -0.143844145022E+04  energy without entropy=  -0.143847334846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0658: real time    0.0661
    FORHAR:  cpu time    0.0414: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.37267-16769.29807-17286.58624   -48.20424  -333.09839   -57.37180
  Hartree  2542.74474  2898.35692  2493.12708    -9.57118  -327.49876  -109.05639
  E(xc)   -3985.83979 -3986.69440 -3986.23251     4.10161     4.26081    -1.26669
  Local    2407.36491  1573.78681  2494.79123    44.21345   654.24438   167.36896
  n-local -2685.89081 -2685.89081 -2685.89081     0.00000     0.00000     0.00000
  augment  1408.25953  1408.25953  1408.25953     0.00000     0.00000     0.00000
  Kinetic 10487.63265 10505.11473 10488.35715     2.57070    -0.24750     9.03256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.73293   -31.99677   -49.80606    -6.88965    -2.33947     8.70664
  in kB     -36.74891   -22.72917   -35.38015    -4.89412    -1.66186     6.18483
  external pressure =      -31.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -13.00 kB
  Total+kin.   -15.394      -9.156     -14.453      -4.088      -1.018       5.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.44145022 eV

  energy  without entropy=    -1438.47334846  energy(sigma->0) =    -1438.45208297
 
 d Force =-0.2429668E+00[-0.376E+00,-0.110E+00]  d Energy =-0.2431670E+00 0.200E-03
 d Force =-0.7671870E+01[-0.979E+01,-0.555E+01]  d Ewald  =-0.7672632E+01 0.763E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.441450  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.042763 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5216: real time    0.5731
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4611.38       4597.03

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3495: real time   15.5887


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0586
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7337: real time    3.7342
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8607: real time    3.8856

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2833857E+00  (-0.4069360E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5914019 magnetization 

  free energy =  -0.143815804662E+04  energy without entropy=  -0.143818676047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6507: real time    3.6511
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0630: real time    0.0632
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8124

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7525304E-02  (-0.8224943E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5882671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.0337  2.0337  1.8619  1.8619  1.2823  1.2823  1.1763  1.1763  1.0575  1.0575
  0.8645  0.8645  0.5936  0.5936  0.6835  0.6478  0.6478  0.5188  0.5188  0.4100
  0.4100  0.2850  0.2850  0.4986  0.4986  0.3427  0.3427  0.4814  0.4309  0.4309
  0.3167  0.3478  0.3478  0.4111  0.3901  0.3595

  free energy =  -0.143816557193E+04  energy without entropy=  -0.143819432601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0628
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4188: real time    3.4192
       DOS:  cpu time    0.0020: real time    0.0050
    CHARGE:  cpu time    0.0582: real time    0.0627
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5575: real time    3.5829

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2928180E-03  (-0.4767652E-03)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5887655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  2.0758  2.0758  1.8031  1.8031  1.1321  1.1321  1.2207  1.2207  1.1795  1.1795
  0.9124  0.9124  0.5821  0.5821  0.7071  0.7071  0.4319  0.4319  0.6583  0.5232
  0.5232  0.2793  0.2793  0.4933  0.4933  0.3557  0.3557  0.3497  0.3497  0.4885
  0.3148  0.4290  0.4290  0.4019  0.3973  0.3973  0.3558

  free energy =  -0.143816586475E+04  energy without entropy=  -0.143819472279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0676: real time    0.0960
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    2.1617: real time    2.1621
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2564: real time    2.2858

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2597062E-04  (-0.5258631E-04)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5887655 magnetization 

  free energy =  -0.143816589072E+04  energy without entropy=  -0.143819473478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0575
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.10520-16762.14117-17290.51573   -51.09794  -330.13831   -50.43223
  Hartree  2547.95791  2901.77897  2491.43010   -11.14772  -326.64349  -104.65479
  E(xc)   -3986.09588 -3987.13306 -3986.39506     4.05782     4.29237    -1.20042
  Local    2398.91653  1564.11102  2500.93729    47.82539   650.86098   156.81170
  n-local -2686.56787 -2686.56787 -2686.56787     0.00000     0.00000     0.00000
  augment  1408.18067  1408.18067  1408.18067     0.00000     0.00000     0.00000
  Kinetic 10488.17189 10506.68732 10489.47034     3.32394    -0.69455     8.00298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.17344   -30.71561   -49.09175    -7.03851    -2.32300     8.52723
  in kB     -36.35147   -21.81909   -34.87273    -4.99986    -1.65016     6.05739
  external pressure =      -31.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -12.40 kB
  Total+kin.   -14.957      -8.186     -14.068      -4.040      -0.885       5.551


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.16589072 eV

  energy  without entropy=    -1438.19473478  energy(sigma->0) =    -1438.17550541
 
 d Force =-0.2750828E+00[-0.408E+00,-0.143E+00]  d Energy =-0.2755595E+00 0.477E-03
 d Force =-0.7494443E+01[-0.960E+01,-0.539E+01]  d Ewald  =-0.7495103E+01 0.660E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.165891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.767203 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5215: real time    0.5668
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4613.77       4596.75

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3913: real time   15.6067


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0617
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7253: real time    3.7257
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8544: real time    3.8800

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3137194E+00  (-0.4316749E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6030831 magnetization 

  free energy =  -0.143785214538E+04  energy without entropy=  -0.143786994922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0691: real time    0.0908
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6533: real time    3.6537
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8194: real time    3.8423

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8025768E-02  (-0.8758571E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6000082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  2.0573  2.0573  1.8714  1.8714  1.2782  1.2782  1.2082  1.2082  1.1681  1.1681
  0.9132  0.9132  0.6413  0.6413  0.7189  0.7189  0.5641  0.5641  0.5197  0.5197
  0.5927  0.4151  0.4151  0.3018  0.3018  0.2635  0.3505  0.3505  0.4373  0.4373
  0.4916  0.4916  0.3057  0.4793  0.3285  0.3665  0.3926  0.4045  0.4045

  free energy =  -0.143786017115E+04  energy without entropy=  -0.143787831844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3865: real time    3.3870
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5171: real time    3.5527

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3502532E-03  (-0.4988623E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6006086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7427
  2.1046  2.1046  1.7741  1.4743  1.3648  1.3648  1.1284  1.1284  0.9735  0.6997
  0.6997  0.8224  0.8224  0.7168  0.7168  0.6218  0.4405  0.4405  0.5093  0.5093
  0.2875  0.2875  0.3857  0.3857  0.4263  0.4263  0.4762  0.3629  0.3629  0.3133
  0.3257  0.3575  0.3575  0.4050  0.4161

  free energy =  -0.143786052140E+04  energy without entropy=  -0.143787863239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0604
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1560: real time    2.1564
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2270: real time    2.2448

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2316444E-04  (-0.5322013E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6006086 magnetization 

  free energy =  -0.143786054457E+04  energy without entropy=  -0.143787865943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.41450-16755.64479-17294.49883   -54.03548  -327.23952   -42.95395
  Hartree  2552.97798  2904.61016  2489.90974   -13.10034  -325.74602   -99.72557
  E(xc)   -3986.38820 -3987.59338 -3986.57353     4.00639     4.30233    -1.14043
  Local    2390.27433  1555.71029  2506.94114    51.88809   647.57450   145.26685
  n-local -2687.21152 -2687.21152 -2687.21152     0.00000     0.00000     0.00000
  augment  1408.11475  1408.11475  1408.11475     0.00000     0.00000     0.00000
  Kinetic 10488.91859 10508.14081 10490.74410     4.07739    -1.15385     6.91783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.36003   -29.50515   -48.20563    -7.16395    -2.26256     8.36473
  in kB     -35.77366   -20.95923   -34.24326    -5.08897    -1.60723     5.94196
  external pressure =      -30.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -11.72 kB
  Total+kin.   -14.319      -7.243     -13.604      -3.989      -0.741       5.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.86054457 eV

  energy  without entropy=    -1437.87865943  energy(sigma->0) =    -1437.86658286
 
 d Force =-0.3046400E+00[-0.436E+00,-0.173E+00]  d Energy =-0.3053462E+00 0.706E-03
 d Force =-0.7203354E+01[-0.929E+01,-0.512E+01]  d Ewald  =-0.7203923E+01 0.569E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.860545  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.461857 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5236: real time    0.5742
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4613.91       4597.31

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3525: real time   15.5568


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0581
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7237: real time    3.7242
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8532: real time    3.8746

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3398620E+00  (-0.4125502E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.6170631 magnetization 

  free energy =  -0.143752065936E+04  energy without entropy=  -0.143752159803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0608
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6312: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7713: real time    3.7899

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7727106E-02  (-0.8411162E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.6174729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  2.1537  2.1537  1.8087  1.4522  1.3398  1.3398  1.1413  1.1413  0.9933  0.9124
  0.9124  0.8069  0.8069  0.6474  0.6474  0.7286  0.5234  0.5234  0.5435  0.5435
  0.3937  0.3937  0.3740  0.3740  0.2905  0.2905  0.3422  0.3422  0.3770  0.3770
  0.4433  0.4433  0.4187  0.4187  0.4061  0.4061  0.4212

  free energy =  -0.143752838647E+04  energy without entropy=  -0.143752948239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3809: real time    3.3814
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5200: real time    3.5441

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3477099E-03  (-0.4847537E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.6171904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  2.1924  2.1924  1.7331  1.7331  1.3274  1.3274  1.1455  1.1455  0.9744  0.9744
  0.9005  0.6559  0.6559  0.8047  0.7787  0.7787  0.5448  0.5448  0.3627  0.3627
  0.5595  0.5595  0.3754  0.3754  0.2882  0.2882  0.3408  0.3408  0.4811  0.4811
  0.3996  0.3996  0.4669  0.4176  0.4176  0.3689  0.3689  0.4218

  free energy =  -0.143752873418E+04  energy without entropy=  -0.143752994574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0731
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1397: real time    2.1400
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2122: real time    2.2405

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2532557E-04  (-0.5429822E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.6171904 magnetization 

  free energy =  -0.143752875951E+04  energy without entropy=  -0.143752982968E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5670: real time    0.5673
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.28947-16749.95583-17298.51440   -57.07832  -324.49300   -34.96310
  Hartree  2557.80881  2906.97613  2488.70317   -15.07456  -325.20418   -94.68362
  E(xc)   -3986.70277 -3988.05722 -3986.74939     3.94647     4.29236    -1.09380
  Local    2381.43763  1548.74105  2512.72851    56.08152   644.85519   133.16390
  n-local -2687.84808 -2687.84808 -2687.84808     0.00000     0.00000     0.00000
  augment  1408.09762  1408.09762  1408.09762     0.00000     0.00000     0.00000
  Kinetic 10489.87996 10509.46373 10492.20970     4.80882    -1.65611     5.86019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.24778   -28.21409   -47.00435    -7.31608    -2.20574     8.28358
  in kB     -34.98357   -20.04211   -33.38993    -5.19703    -1.56686     5.88431
  external pressure =      -29.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -10.87 kB
  Total+kin.   -13.447      -6.219     -12.959      -3.971      -0.618       5.871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.52875951 eV

  energy  without entropy=    -1437.52982968  energy(sigma->0) =    -1437.52911623
 
 d Force =-0.3310627E+00[-0.462E+00,-0.200E+00]  d Energy =-0.3317851E+00 0.722E-03
 d Force =-0.6797829E+01[-0.887E+01,-0.473E+01]  d Ewald  =-0.6798307E+01 0.477E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.528760  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.130072 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5219: real time    0.5959
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4612.92       4600.41

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2866: real time   15.5308


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0568
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7248: real time    3.7251
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8513: real time    3.8725

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3615231E+00  (-0.3610304E-02)
 number of electron     895.9999689 magnetization 
 augmentation part      199.6386771 magnetization 

  free energy =  -0.143716721112E+04  energy without entropy=  -0.143714756283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6649: real time    3.6652
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8217

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6776109E-02  (-0.7473548E-02)
 number of electron     895.9999689 magnetization 
 augmentation part      199.6315464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7482
  2.2880  1.8819  1.8819  1.3699  1.2902  1.2902  1.1489  1.0433  1.0433  0.7821
  0.7821  0.8330  0.8330  0.7962  0.6662  0.6662  0.4765  0.4765  0.4204  0.4204
  0.2640  0.2640  0.3025  0.3025  0.2724  0.4696  0.4696  0.5199  0.4872  0.4248
  0.4248  0.4032  0.4032  0.3938  0.3938

  free energy =  -0.143717398723E+04  energy without entropy=  -0.143715453643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3435: real time    3.3437
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4781: real time    3.5000

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2982375E-03  (-0.4179889E-03)
 number of electron     895.9999689 magnetization 
 augmentation part      199.6328065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7481
  2.3382  1.9164  1.6435  1.3074  1.3074  1.3448  1.3448  0.8155  0.8155  1.0426
  1.0426  0.7745  0.7745  0.7628  0.7628  0.7044  0.7044  0.4612  0.4612  0.4510
  0.4510  0.5012  0.5012  0.2605  0.2605  0.4122  0.4122  0.2675  0.3078  0.3078
  0.4596  0.4596  0.3758  0.3758  0.4017  0.4017

  free energy =  -0.143717428547E+04  energy without entropy=  -0.143715495987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0590
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1902: real time    2.1904
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2610: real time    2.2779

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3122800E-04  (-0.5175715E-04)
 number of electron     895.9999689 magnetization 
 augmentation part      199.6328065 magnetization 

  free energy =  -0.143717431669E+04  energy without entropy=  -0.143715498515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.73901-16745.21795-17302.51971   -60.28820  -321.98722   -26.50872
  Hartree  2562.66155  2908.03626  2487.57921   -17.35530  -324.65834   -89.23700
  E(xc)   -3987.04914 -3988.53318 -3986.94073     3.88622     4.26449    -1.06425
  Local    2372.06197  1544.03662  2518.32784    60.82086   642.40882   120.20430
  n-local -2688.41085 -2688.41085 -2688.41085     0.00000     0.00000     0.00000
  augment  1408.08440  1408.08440  1408.08440     0.00000     0.00000     0.00000
  Kinetic 10491.00546 10510.62820 10493.88146     5.45174    -2.19056     4.89180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.01709   -27.00796   -45.62986    -7.48467    -2.16281     8.28612
  in kB     -34.10934   -19.18533   -32.41355    -5.31680    -1.53637     5.88611
  external pressure =      -28.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -9.98 kB
  Total+kin.   -12.471      -5.234     -12.230      -3.981      -0.522       6.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.17431669 eV

  energy  without entropy=    -1437.15498515  energy(sigma->0) =    -1437.16787285
 
 d Force =-0.3536517E+00[-0.483E+00,-0.224E+00]  d Energy =-0.3544428E+00 0.791E-03
 d Force =-0.6282424E+01[-0.834E+01,-0.423E+01]  d Ewald  =-0.6282831E+01 0.407E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.174317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.775629 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5226: real time    0.5780
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4615.88       4600.41

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3127: real time   15.5524


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0629
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7850: real time    3.7854
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9119: real time    3.9385

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3797536E+00  (-0.3866596E-02)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6510072 magnetization 

  free energy =  -0.143679453183E+04  energy without entropy=  -0.143675445138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0593
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6322: real time    3.6326
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.7872

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6892559E-02  (-0.7554263E-02)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6460686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  2.3713  1.8470  1.8470  1.4249  1.3661  1.3661  1.1752  1.1563  1.1563  0.8290
  0.8290  0.8193  0.8193  0.8278  0.8278  0.7334  0.7334  0.4423  0.4423  0.4811
  0.4811  0.5336  0.5336  0.2574  0.2574  0.2655  0.3188  0.3188  0.4054  0.4054
  0.3942  0.3942  0.3548  0.4598  0.4598  0.4045  0.4380  0.4380

  free energy =  -0.143680142439E+04  energy without entropy=  -0.143676169103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0575
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4065: real time    3.4068
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5353: real time    3.5602

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2761940E-03  (-0.4594562E-03)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6482607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  2.3205  2.1463  1.7336  1.4314  1.3758  1.3758  1.1763  1.1434  1.1434  0.8968
  0.8968  0.8019  0.8019  0.8509  0.8509  0.7484  0.7484  0.5024  0.5024  0.3907
  0.3907  0.5160  0.5160  0.2562  0.2562  0.3899  0.3899  0.2733  0.5245  0.3243
  0.3243  0.4783  0.4783  0.3951  0.3951  0.3538  0.4083  0.4378  0.4378

  free energy =  -0.143680170059E+04  energy without entropy=  -0.143676191628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0593
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1570: real time    2.1573
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2269: real time    2.2435

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3100318E-04  (-0.4852983E-04)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6482607 magnetization 

  free energy =  -0.143680173159E+04  energy without entropy=  -0.143676198861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.79153-16741.56850-17306.45345   -63.72753  -319.80365   -17.66252
  Hartree  2567.64985  2908.73153  2486.88416   -20.04491  -324.39441   -83.52502
  E(xc)   -3987.42921 -3989.02564 -3987.15228     3.82793     4.21781    -1.05575
  Local    2362.17968  1540.85933  2523.43594    66.28694   640.58046   106.58008
  n-local -2688.85888 -2688.85888 -2688.85888     0.00000     0.00000     0.00000
  augment  1408.07221  1408.07221  1408.07221     0.00000     0.00000     0.00000
  Kinetic 10492.19973 10511.57948 10495.67989     5.96964    -2.73788     4.04985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.60963   -25.84196   -44.02388    -7.68793    -2.13768     8.38663
  in kB     -33.10953   -18.35705   -31.27272    -5.46118    -1.51852     5.95751
  external pressure =      -27.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -8.99 kB
  Total+kin.   -11.350      -4.256     -11.374      -4.033      -0.455       6.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.80173159 eV

  energy  without entropy=    -1436.76198861  energy(sigma->0) =    -1436.78848393
 
 d Force =-0.3717869E+00[-0.500E+00,-0.243E+00]  d Energy =-0.3725851E+00 0.798E-03
 d Force =-0.5662811E+01[-0.770E+01,-0.362E+01]  d Ewald  =-0.5663164E+01 0.352E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.801732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.403044 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5225: real time    0.6182
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4614.33       4599.70

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3768: real time   15.6513


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0704
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7306: real time    3.7310
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8569: real time    3.8916

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3941761E+00  (-0.4645254E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.6648166 magnetization 

  free energy =  -0.143640752448E+04  energy without entropy=  -0.143635106831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6476: real time    3.6492
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8147

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7488172E-02  (-0.8174861E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.6624536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7493
  2.3726  1.9375  1.9375  1.4737  1.4737  1.4270  1.0820  1.0820  0.8768  0.8768
  0.8765  0.8765  0.4655  0.4655  0.6162  0.6162  0.6334  0.6334  0.6376  0.4686
  0.4686  0.2532  0.2532  0.2949  0.2949  0.3527  0.3527  0.3744  0.3744  0.5093
  0.5093  0.3860  0.4129  0.4129  0.4478  0.4478

  free energy =  -0.143641501265E+04  energy without entropy=  -0.143635872187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0603
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4539: real time    3.4542
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5908: real time    3.6091

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2973751E-03  (-0.5092980E-03)
 number of electron     895.9999616 magnetization 
 augmentation part      199.6628497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  2.3712  1.9579  1.8506  1.5260  1.5260  1.4540  1.1070  1.1070  0.9839  0.9839
  0.8841  0.8841  0.6156  0.6156  0.4684  0.4684  0.6445  0.6445  0.4622  0.4622
  0.5662  0.5662  0.2514  0.2514  0.4651  0.4651  0.2918  0.2918  0.3713  0.3713
  0.3611  0.3611  0.3901  0.4448  0.4448  0.4159  0.4159

  free energy =  -0.143641531002E+04  energy without entropy=  -0.143635924276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0578
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2165: real time    2.2167
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2815: real time    2.3025

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2600830E-04  (-0.5934987E-04)
 number of electron     895.9999616 magnetization 
 augmentation part      199.6628497 magnetization 

  free energy =  -0.143641533603E+04  energy without entropy=  -0.143635915362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5619: real time    0.5623
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.49107-16739.13670-17310.23737   -67.45330  -318.01241    -8.51908
  Hartree  2572.41842  2908.39399  2486.31195   -23.14262  -324.14847   -77.55920
  E(xc)   -3987.83293 -3989.52817 -3987.38003     3.77812     4.15620    -1.07270
  Local    2352.12693  1539.91888  2528.20226    72.56755   639.14164    92.36254
  n-local -2689.26454 -2689.26454 -2689.26454     0.00000     0.00000     0.00000
  augment  1408.06383  1408.06383  1408.06383     0.00000     0.00000     0.00000
  Kinetic 10493.45608 10512.36470 10497.63370     6.30675    -3.29736     3.38046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.15475   -24.81948   -42.30168    -7.94351    -2.16041     8.59202
  in kB     -32.07605   -17.63072   -30.04934    -5.64274    -1.53467     6.10342
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -8.00 kB
  Total+kin.   -10.179      -3.361     -10.467      -4.142      -0.440       6.697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.41533603 eV

  energy  without entropy=    -1436.35915362  energy(sigma->0) =    -1436.39660856
 
 d Force =-0.3857594E+00[-0.513E+00,-0.258E+00]  d Energy =-0.3863956E+00 0.636E-03
 d Force =-0.4948372E+01[-0.697E+01,-0.292E+01]  d Ewald  =-0.4948692E+01 0.321E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.415336  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.016649 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5171: real time    0.5755
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4612.50       4603.22

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4534: real time   15.6765


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0579
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7656: real time    3.7659
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8923: real time    3.9142

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4048680E+00  (-0.5136227E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6798681 magnetization 

  free energy =  -0.143601044199E+04  energy without entropy=  -0.143594418944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0790
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    3.6707: real time    3.6711
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8170: real time    3.8459

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8264274E-02  (-0.8935784E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6779230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.4125  1.9827  1.9827  1.5526  1.5526  1.3681  1.2123  1.2123  1.1597  1.1597
  0.8670  0.8670  0.6358  0.6358  0.6691  0.6691  0.4512  0.4512  0.6073  0.6073
  0.4447  0.4447  0.5173  0.5173  0.5320  0.2594  0.2594  0.2686  0.3879  0.3879
  0.3572  0.3572  0.3067  0.4463  0.4463  0.4346  0.4346  0.3771  0.3771

  free energy =  -0.143601870626E+04  energy without entropy=  -0.143595264467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0621
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4508: real time    3.4512
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5906: real time    3.6091

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3867603E-03  (-0.4925657E-03)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6783450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  2.4549  1.8902  1.8902  1.5106  1.5106  1.2174  1.2174  1.1330  1.1330  0.8948
  0.4469  0.4469  0.5665  0.5665  0.6906  0.6906  0.4574  0.4574  0.5921  0.5921
  0.5971  0.5971  0.2806  0.2806  0.5494  0.4535  0.4535  0.3772  0.3772  0.3922
  0.3922  0.3493  0.3493  0.3285  0.2921

  free energy =  -0.143601909302E+04  energy without entropy=  -0.143595313702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0602
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1560: real time    2.1561
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2181: real time    2.2439

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3675353E-04  (-0.5583799E-04)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6783450 magnetization 

  free energy =  -0.143601912978E+04  energy without entropy=  -0.143595331959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5553: real time    0.5557
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0634: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.89581-16738.04550-17313.77979   -71.51662  -316.66800     0.80473
  Hartree  2577.34601  2907.16165  2485.99507   -26.63550  -324.30245   -71.50987
  E(xc)   -3988.25686 -3990.03577 -3987.61254     3.73229     4.07879    -1.10628
  Local    2341.60368  1541.26320  2532.49862    79.68570   638.53870    77.86839
  n-local -2689.57110 -2689.57110 -2689.57110     0.00000     0.00000     0.00000
  augment  1408.06738  1408.06738  1408.06738     0.00000     0.00000     0.00000
  Kinetic 10494.74040 10513.01713 10499.65682     6.45650    -3.84937     2.87101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.59776   -23.77449   -40.37702    -8.27763    -2.20233     8.92800
  in kB     -30.97003   -16.88840   -28.68215    -5.88008    -1.56444     6.34208
  external pressure =      -25.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -6.93 kB
  Total+kin.    -8.922      -2.434      -9.445      -4.324      -0.453       7.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01912978 eV

  energy  without entropy=    -1435.95331959  energy(sigma->0) =    -1435.99719305
 
 d Force =-0.3957328E+00[-0.522E+00,-0.269E+00]  d Energy =-0.3962063E+00 0.473E-03
 d Force =-0.4143614E+01[-0.616E+01,-0.213E+01]  d Ewald  =-0.4143959E+01 0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.019130  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.620442 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.5850
    FEWALD:  cpu time    0.0077: real time    0.0082

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4615.88       4601.67

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4477: real time   15.6668


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1053
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7735: real time    3.7738
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8993: real time    3.9693

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4099951E+00  (-0.4390933E-02)
 number of electron     895.9999573 magnetization 
 augmentation part      199.6967359 magnetization 

  free energy =  -0.143560909791E+04  energy without entropy=  -0.143554145176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0640
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6954: real time    3.6957
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8346: real time    3.8545

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7250694E-02  (-0.7986792E-02)
 number of electron     895.9999573 magnetization 
 augmentation part      199.6921209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.4189  2.0928  1.8035  1.8035  1.3560  1.2296  1.2296  1.2116  1.2116  0.8271
  0.8271  0.7439  0.5730  0.5730  0.4722  0.4722  0.6659  0.6659  0.4672  0.4672
  0.6290  0.5652  0.5652  0.2940  0.2940  0.4105  0.4105  0.4912  0.3904  0.3904
  0.2775  0.3207  0.3207  0.4126  0.4126  0.3848  0.3848

  free energy =  -0.143561634861E+04  energy without entropy=  -0.143554881568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0589
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3539: real time    3.3542
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4912: real time    3.5084

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3135301E-03  (-0.4674407E-03)
 number of electron     895.9999573 magnetization 
 augmentation part      199.6937825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.4188  2.0962  1.8194  1.8194  1.3473  1.2387  1.2387  1.2571  1.2571  0.8932
  0.8932  0.8362  0.6981  0.6981  0.5122  0.5122  0.5827  0.5827  0.4570  0.4570
  0.5712  0.5712  0.5159  0.5159  0.3743  0.3743  0.2898  0.2898  0.4965  0.3872
  0.3872  0.4272  0.4272  0.2760  0.3080  0.3080  0.3927  0.3927

  free energy =  -0.143561666214E+04  energy without entropy=  -0.143554911597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0597
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.1750: real time    2.1752
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2470: real time    2.2636

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2468046E-04  (-0.5460049E-04)
 number of electron     895.9999573 magnetization 
 augmentation part      199.6937825 magnetization 

  free energy =  -0.143561668682E+04  energy without entropy=  -0.143554911358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5559: real time    0.5560
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.07548-16738.40711-17316.97933   -75.95856  -315.80729    10.17254
  Hartree  2581.49842  2904.77095  2486.06896   -30.56618  -324.38739   -65.47255
  E(xc)   -3988.68689 -3990.54555 -3987.85317     3.69742     3.98673    -1.15957
  Local    2331.56207  1545.12915  2535.93133    87.77024   638.31110    63.29189
  n-local -2689.76365 -2689.76365 -2689.76365     0.00000     0.00000     0.00000
  augment  1408.09006  1408.09006  1408.09006     0.00000     0.00000     0.00000
  Kinetic 10496.02569 10513.58830 10501.73738     6.40804    -4.36401     2.51948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.98125   -22.76934   -38.39990    -8.64903    -2.26086     9.35180
  in kB     -29.82173   -16.17438   -27.27768    -6.14391    -1.60602     6.64313
  external pressure =      -24.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.85 kB
  Total+kin.    -7.612      -1.520      -8.407      -4.552      -0.494       7.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61668682 eV

  energy  without entropy=    -1435.54911358  energy(sigma->0) =    -1435.59416240
 
 d Force =-0.4020974E+00[-0.528E+00,-0.276E+00]  d Energy =-0.4024430E+00 0.346E-03
 d Force =-0.3258707E+01[-0.526E+01,-0.126E+01]  d Ewald  =-0.3259092E+01 0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.616687  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.217999 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5213: real time    0.5853
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4616.02       4600.55

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3968: real time   15.6588


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0590
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7883: real time    3.7887
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9143: real time    3.9371

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4141614E+00  (-0.4421178E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7101418 magnetization 

  free energy =  -0.143520250077E+04  energy without entropy=  -0.143514015873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0605
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.6799: real time    3.6802
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8121: real time    3.8365

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8001664E-02  (-0.8710225E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7052217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.4178  2.1313  1.9569  1.5320  1.5320  1.1772  1.1772  1.1824  1.1824  0.8587
  0.7932  0.7932  0.6462  0.6462  0.4784  0.4784  0.5631  0.5631  0.6157  0.6157
  0.4421  0.4421  0.3571  0.3571  0.2976  0.2976  0.2735  0.2806  0.2806  0.4445
  0.4445  0.3692  0.3692  0.3994  0.4246

  free energy =  -0.143521050244E+04  energy without entropy=  -0.143514806672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0591
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4455: real time    3.4458
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5831: real time    3.5999

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3638217E-03  (-0.5262721E-03)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7065375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  2.3951  2.1766  2.0262  1.5613  1.5613  1.2336  1.2336  1.1543  1.1543  0.8403
  0.8403  0.6521  0.6521  0.7702  0.6652  0.6652  0.5147  0.5147  0.4596  0.4596
  0.5408  0.5408  0.3681  0.3681  0.2738  0.2738  0.3584  0.3584  0.2679  0.3098
  0.3098  0.4215  0.4215  0.4720  0.3777  0.4215

  free energy =  -0.143521086626E+04  energy without entropy=  -0.143514890270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0602
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2325: real time    2.2328
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3033: real time    2.3212

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2313232E-04  (-0.6480051E-04)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7065375 magnetization 

  free energy =  -0.143521088939E+04  energy without entropy=  -0.143514860342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5667: real time    0.5670
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0636: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.11279-16740.32498-17319.72529   -80.80970  -315.44676    19.43029
  Hartree  2585.79629  2901.09607  2486.47468   -34.87431  -324.68165   -59.45335
  E(xc)   -3989.13765 -3991.07073 -3988.10875     3.67269     3.87887    -1.23531
  Local    2321.14924  1551.74189  2538.52248    96.77715   638.73230    48.73522
  n-local -2689.84203 -2689.84203 -2689.84203     0.00000     0.00000     0.00000
  augment  1408.08940  1408.08940  1408.08940     0.00000     0.00000     0.00000
  Kinetic 10497.28568 10514.09429 10503.78919     6.16461    -4.79551     2.32697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.40334   -21.84756   -36.43180    -9.06956    -2.31274     9.80383
  in kB     -28.70084   -15.51960   -25.87963    -6.44264    -1.64288     6.96423
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -4.79 kB
  Total+kin.    -6.323      -0.654      -7.390      -4.834      -0.546       7.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.21088939 eV

  energy  without entropy=    -1435.14860342  energy(sigma->0) =    -1435.19012740
 
 d Force =-0.4055607E+00[-0.531E+00,-0.280E+00]  d Energy =-0.4057974E+00 0.237E-03
 d Force =-0.2298346E+01[-0.428E+01,-0.312E+00]  d Ewald  =-0.2298795E+01 0.449E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.210889  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.812202 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5179: real time    0.5860
    FEWALD:  cpu time    0.0077: real time    0.0081

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4617.56       4595.77

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5471: real time   15.7559


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0630
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8279: real time    3.8283
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9569: real time    3.9857

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.4168791E+00  (-0.5317151E-02)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7198797 magnetization 

  free energy =  -0.143479398715E+04  energy without entropy=  -0.143474147716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0706
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6201: real time    3.6205
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7501: real time    3.7851

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9763747E-02  (-0.1043601E-01)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7209800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.3950  2.1691  1.9265  1.7908  1.3939  1.3939  1.2138  1.2138  1.0380  1.0380
  0.8441  0.8441  0.6560  0.6560  0.7252  0.6836  0.6836  0.5406  0.5406  0.4363
  0.4363  0.5966  0.2004  0.4299  0.4299  0.3590  0.3590  0.2982  0.2982  0.2764
  0.4652  0.4652  0.3015  0.3316  0.4432  0.4432  0.3878  0.3878

  free energy =  -0.143480375090E+04  energy without entropy=  -0.143475120588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4044: real time    3.4048
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5437: real time    3.5622

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4555533E-03  (-0.6190951E-03)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7193621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.4098  2.2238  1.9531  1.6949  1.4568  1.4568  1.2104  1.2104  0.9432  0.9432
  0.9793  0.9793  0.6456  0.6456  0.7587  0.6643  0.6643  0.5441  0.5441  0.6041
  0.4144  0.4144  0.4627  0.4627  0.1979  0.4753  0.4753  0.3794  0.3794  0.3121
  0.3121  0.2779  0.2779  0.4665  0.3538  0.3538  0.3791  0.3791  0.4067

  free energy =  -0.143480420645E+04  energy without entropy=  -0.143475200823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0589
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.2887: real time    2.2890
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3513: real time    2.3758

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3822235E-04  (-0.7387113E-04)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7193621 magnetization 

  free energy =  -0.143480424467E+04  energy without entropy=  -0.143475204517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5585: real time    0.5586
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.09801-16743.88899-17321.90485   -86.08728  -315.58020    28.41071
  Hartree  2590.05357  2896.50329  2487.05224   -39.94432  -325.20523   -53.45208
  E(xc)   -3989.59278 -3991.59601 -3988.36977     3.65428     3.75525    -1.32149
  Local    2310.68585  1560.87542  2540.37869   107.12378   639.81105    34.44465
  n-local -2689.81863 -2689.81863 -2689.81863     0.00000     0.00000     0.00000
  augment  1408.10007  1408.10007  1408.10007     0.00000     0.00000     0.00000
  Kinetic 10498.54408 10514.55655 10505.80927     5.76483    -5.13083     2.21605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.75733   -20.89978   -34.38445    -9.48871    -2.34995    10.29784
  in kB     -27.53159   -14.84633   -24.42528    -6.74039    -1.66931     7.31516
  external pressure =      -22.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -3.69 kB
  Total+kin.    -4.984       0.237      -6.324      -5.132      -0.602       8.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.80424467 eV

  energy  without entropy=    -1434.75204517  energy(sigma->0) =    -1434.78684484
 
 d Force =-0.4064324E+00[-0.532E+00,-0.281E+00]  d Energy =-0.4066447E+00 0.212E-03
 d Force =-0.1270736E+01[-0.324E+01, 0.703E+00]  d Ewald  =-0.1271256E+01 0.520E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.804245  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.405557 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5158: real time    0.5627
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4619.67       4593.52

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5210: real time   15.7354


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7484: real time    3.7489
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.9044

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4136007E+00  (-0.4290047E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7368167 magnetization 

  free energy =  -0.143439060575E+04  energy without entropy=  -0.143434984771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0603
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6278: real time    3.6282
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0610
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7657: real time    3.7843

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7625022E-02  (-0.8417005E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7340042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.2917  2.1677  1.9266  1.6530  1.6530  1.4296  1.1306  1.0511  1.0511  0.9306
  0.9306  0.6219  0.6219  0.6534  0.6534  0.6314  0.6314  0.4086  0.4086  0.4904
  0.4904  0.5391  0.5391  0.2393  0.2393  0.2868  0.2868  0.4267  0.4267  0.3300
  0.3300  0.3998  0.3998  0.4423  0.4029  0.3355

  free energy =  -0.143439823077E+04  energy without entropy=  -0.143435768368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3531: real time    3.3535
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4928: real time    3.5124

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3762875E-03  (-0.5017165E-03)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7328091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.2890  2.1727  1.8989  1.7032  1.7032  1.4082  1.0662  1.0662  1.0772  1.0772
  0.8829  0.6920  0.6920  0.6707  0.6707  0.6415  0.6415  0.4175  0.4175  0.4928
  0.4928  0.5462  0.5462  0.2681  0.2681  0.2531  0.2531  0.4000  0.4000  0.3245
  0.3245  0.3277  0.4368  0.4368  0.4083  0.4083  0.4466

  free energy =  -0.143439860706E+04  energy without entropy=  -0.143435800586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2016: real time    2.2020
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2739: real time    2.2920

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2134202E-04  (-0.5847590E-04)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7328091 magnetization 

  free energy =  -0.143439862840E+04  energy without entropy=  -0.143435806672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5551: real time    0.5552
    STRESS:  cpu time    0.1984: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.12576-16749.17683-17323.40496   -91.79602  -316.17643    36.93798
  Hartree  2593.80756  2890.59278  2488.20163   -45.34833  -325.72617   -47.67880
  E(xc)   -3990.05572 -3992.12633 -3988.64240     3.64390     3.61682    -1.41683
  Local    2300.77577  1573.00926  2541.00868   118.39293   641.26136    20.75191
  n-local -2689.71739 -2689.71739 -2689.71739     0.00000     0.00000     0.00000
  augment  1408.10866  1408.10866  1408.10866     0.00000     0.00000     0.00000
  Kinetic 10499.81449 10514.99870 10507.75344     5.22592    -5.35326     2.19852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.02388   -19.94263   -32.32383    -9.88161    -2.37768    10.79279
  in kB     -26.30022   -14.16641   -22.96149    -7.01948    -1.68900     7.66674
  external pressure =      -21.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -2.57 kB
  Total+kin.    -3.585       1.138      -5.249      -5.427      -0.668       8.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.39862840 eV

  energy  without entropy=    -1434.35806672  energy(sigma->0) =    -1434.38510784
 
 d Force =-0.4051321E+00[-0.531E+00,-0.279E+00]  d Energy =-0.4056163E+00 0.484E-03
 d Force =-0.1835492E+00[-0.214E+01, 0.178E+01]  d Ewald  =-0.1841580E+00 0.609E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.398628  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.999941 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5261: real time    0.5854
    FEWALD:  cpu time    0.0082: real time    0.0085

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4622.91       4591.69

    ORTHCH:  cpu time    0.2564: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3365: real time   15.5430


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0587
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7548: real time    3.7553
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8851: real time    3.9068

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4115577E+00  (-0.4577155E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.7462412 magnetization 

  free energy =  -0.143398704940E+04  energy without entropy=  -0.143395761756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0623
    SETDIJ:  cpu time    0.0242: real time    0.0248
     EDDAV:  cpu time    3.6169: real time    3.6173
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7470: real time    3.7751

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8676353E-02  (-0.9342859E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.7442690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.2694  2.1619  1.9231  1.7854  1.7854  1.3786  1.1477  1.1477  0.9711  0.9711
  1.0146  1.0146  0.9534  0.5708  0.5708  0.6290  0.6290  0.6600  0.6600  0.5489
  0.5489  0.4057  0.4057  0.3224  0.3224  0.5378  0.4685  0.4685  0.2512  0.2612
  0.2955  0.3216  0.3216  0.4339  0.4339  0.3845  0.3845  0.4431  0.3970

  free energy =  -0.143399572575E+04  energy without entropy=  -0.143396642686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4321: real time    3.4324
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5601: real time    3.5877

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4190922E-03  (-0.5505253E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.7446499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.1436  2.1436  1.8756  1.8756  1.5649  1.1074  1.1074  1.0967  0.9500  0.9500
  0.8582  0.8582  0.7387  0.7387  0.5957  0.5957  0.5865  0.5865  0.4621  0.4621
  0.2285  0.4155  0.4155  0.4721  0.4721  0.3009  0.3009  0.3240  0.3240  0.3122
  0.3122  0.4583  0.4583  0.4299  0.3956

  free energy =  -0.143399614484E+04  energy without entropy=  -0.143396676093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0574
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2853: real time    2.2856
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3558: real time    2.3717

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3603392E-04  (-0.6721084E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.7446499 magnetization 

  free energy =  -0.143399618088E+04  energy without entropy=  -0.143396680294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.29453-16756.25343-17324.11461   -97.92709  -317.18082    44.83232
  Hartree  2597.58208  2883.41076  2489.75031   -51.15188  -326.44515   -42.14228
  E(xc)   -3990.50353 -3992.64452 -3988.91574     3.63786     3.46492    -1.51474
  Local    2290.96544  1588.13694  2540.46143   130.60770   643.25312     7.86474
  n-local -2689.58151 -2689.58151 -2689.58151     0.00000     0.00000     0.00000
  augment  1408.15465  1408.15465  1408.15465     0.00000     0.00000     0.00000
  Kinetic 10501.09785 10515.43731 10509.66219     4.60728    -5.46838     2.20634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.21102   -18.97130   -30.21475   -10.22612    -2.37631    11.24638
  in kB     -25.01244   -13.47642   -21.46330    -7.26421    -1.68803     7.98896
  external pressure =      -19.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -1.41 kB
  Total+kin.    -2.136       2.048      -4.130      -5.704      -0.729       9.253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.99618088 eV

  energy  without entropy=    -1433.96680294  energy(sigma->0) =    -1433.98638823
 
 d Force =-0.4018748E+00[-0.528E+00,-0.276E+00]  d Energy =-0.4024475E+00 0.573E-03
 d Force = 0.9561491E+00[-0.994E+00, 0.291E+01]  d Ewald  = 0.9554561E+00 0.693E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0950


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.996181  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.597493 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5204: real time    0.5765
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4625.30       4591.27

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4759: real time   15.6787


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0582
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8148: real time    3.8152
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9416: real time    3.9638

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4073884E+00  (-0.5877186E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7602294 magnetization 

  free energy =  -0.143358875647E+04  energy without entropy=  -0.143356816100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0628
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6246: real time    3.6250
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7620: real time    3.7825

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9836518E-02  (-0.1059629E-01)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7591440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.2241  2.0800  1.8893  1.8893  1.6470  1.0999  1.0999  1.1343  1.1343  1.1187
  0.8253  0.8253  0.8356  0.8356  0.5937  0.5937  0.6303  0.6303  0.4698  0.4698
  0.4894  0.4894  0.2295  0.2724  0.2724  0.3312  0.3312  0.4228  0.4228  0.3201
  0.3201  0.4738  0.4120  0.4120  0.4263  0.3897  0.3897

  free energy =  -0.143359859299E+04  energy without entropy=  -0.143357807610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0624
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.3926: real time    3.3929
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0600
    MIXING:  cpu time    0.0079: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time    3.5314: real time    3.5571

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4817354E-03  (-0.6340381E-03)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7585724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.2289  2.0858  1.8857  1.8857  1.6750  1.1977  1.1977  1.1233  1.1233  1.1208
  0.8211  0.8211  0.8544  0.8544  0.6925  0.6925  0.5948  0.5948  0.5310  0.5310
  0.4721  0.4721  0.5128  0.2236  0.4279  0.4279  0.3743  0.3743  0.2574  0.3343
  0.3343  0.3037  0.3037  0.3500  0.3500  0.4258  0.4099  0.4099

  free energy =  -0.143359907472E+04  energy without entropy=  -0.143357864454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0619
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.2898: real time    2.2909
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3536: real time    2.3814

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5480801E-04  (-0.7498419E-04)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7585724 magnetization 

  free energy =  -0.143359912953E+04  energy without entropy=  -0.143357869819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0639: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.70571-16765.17068-17323.92879  -104.45844  -318.51725    51.91428
  Hartree  2601.01439  2875.23269  2491.45155   -57.28611  -327.24696   -37.16615
  E(xc)   -3990.94019 -3993.15332 -3989.19112     3.63488     3.29894    -1.60715
  Local    2281.67188  1606.02277  2538.88434   143.69248   645.60629    -3.68351
  n-local -2689.42256 -2689.42256 -2689.42256     0.00000     0.00000     0.00000
  augment  1408.22841  1408.22841  1408.22841     0.00000     0.00000     0.00000
  Kinetic 10502.42065 10515.86871 10511.48590     3.92016    -5.49049     2.22013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.36461   -18.02546   -28.12375   -10.49702    -2.34947    11.67760
  in kB     -23.70083   -12.80453   -19.97794    -7.45665    -1.66896     8.29528
  external pressure =      -18.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -0.25 kB
  Total+kin.    -0.674       2.935      -3.006      -5.943      -0.789       9.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.59912953 eV

  energy  without entropy=    -1433.57869819  energy(sigma->0) =    -1433.59231908
 
 d Force =-0.3967959E+00[-0.523E+00,-0.270E+00]  d Energy =-0.3970513E+00 0.255E-03
 d Force = 0.2143392E+01[ 0.204E+00, 0.408E+01]  d Ewald  = 0.2142654E+01 0.738E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.599130  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.200442 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5184: real time    0.5731
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4625.86       4593.09

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5155: real time   15.7404


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1210
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7639: real time    3.7644
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9748

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3972796E+00  (-0.4296069E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7745010 magnetization 

  free energy =  -0.143320179516E+04  energy without entropy=  -0.143318727383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5995: real time    3.5998
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7378: real time    3.7574

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7751689E-02  (-0.8394076E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7734351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1322  1.9387  1.9387  1.7692  1.6205  1.2949  1.2308  1.2308  1.0445  1.0445
  0.6560  0.6560  0.7438  0.6780  0.6780  0.5768  0.5768  0.5379  0.5379  0.3879
  0.3879  0.5406  0.2598  0.2598  0.3158  0.3158  0.5017  0.3018  0.4245  0.4245
  0.4001  0.4001  0.3785  0.3785  0.3966

  free energy =  -0.143320954685E+04  energy without entropy=  -0.143319505970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0586
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3890: real time    3.3893
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5251: real time    3.5418

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3492365E-03  (-0.5125716E-03)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7731938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.1208  1.9585  1.9585  1.7858  1.5953  1.3733  1.3733  1.3096  1.0531  1.0531
  0.6538  0.6538  0.7616  0.7616  0.7401  0.5572  0.5572  0.5502  0.5502  0.3616
  0.3616  0.4677  0.4677  0.5097  0.5097  0.3166  0.3166  0.2679  0.2679  0.3026
  0.4028  0.4028  0.3816  0.3816  0.4037  0.4037

  free energy =  -0.143320989608E+04  energy without entropy=  -0.143319556762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0591
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2417: real time    2.2420
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3032: real time    2.3275

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1947826E-04  (-0.6943596E-04)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7731938 magnetization 

  free energy =  -0.143320991556E+04  energy without entropy=  -0.143319542921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5585: real time    0.5586
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.45805-16775.96341-17322.75075  -111.35564  -320.08991    58.01031
  Hartree  2603.78478  2865.51718  2494.02321   -64.04189  -328.03211   -32.64873
  E(xc)   -3991.36101 -3993.65323 -3989.47915     3.63058     3.12438    -1.69504
  Local    2273.34646  1627.24682  2535.45417   157.89373   648.17709   -13.89422
  n-local -2689.25693 -2689.25693 -2689.25693     0.00000     0.00000     0.00000
  augment  1408.31913  1408.31913  1408.31913     0.00000     0.00000     0.00000
  Kinetic 10503.75764 10516.30700 10513.29355     3.19188    -5.45689     2.23386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.49946   -17.11492   -26.02825   -10.68133    -2.27744    12.00617
  in kB     -22.37590   -12.15772   -18.48938    -7.58757    -1.61780     8.52868
  external pressure =      -17.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      0.91 kB
  Total+kin.     0.786       3.788      -1.854      -6.133      -0.834       9.897


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.20991556 eV

  energy  without entropy=    -1433.19542921  energy(sigma->0) =    -1433.20508677
 
 d Force =-0.3890256E+00[-0.515E+00,-0.263E+00]  d Energy =-0.3892140E+00 0.188E-03
 d Force = 0.3367778E+01[ 0.144E+01, 0.530E+01]  d Ewald  = 0.3367008E+01 0.771E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.209916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.811228 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5233: real time    0.5809
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4626.00       4595.77

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3801: real time   15.6523


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0571
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7406: real time    3.7410
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.8878

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3870770E+00  (-0.4209686E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.7896900 magnetization 

  free energy =  -0.143282281903E+04  energy without entropy=  -0.143281121421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0614
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6449: real time    3.6452
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8019

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7939648E-02  (-0.8708700E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.7847606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.2492  2.0019  1.9471  1.8075  1.8075  1.4802  1.4802  1.2915  1.0573  1.0573
  0.6641  0.6641  0.7866  0.7866  0.7427  0.6833  0.6833  0.5545  0.5545  0.3871
  0.3871  0.5548  0.4695  0.4695  0.4784  0.4784  0.2976  0.2976  0.3908  0.3908
  0.2689  0.3117  0.3117  0.4253  0.3687  0.3687  0.3855  0.3855

  free energy =  -0.143283075868E+04  energy without entropy=  -0.143281892752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0611
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4887: real time    3.4891
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6263: real time    3.6449

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3568603E-03  (-0.5438019E-03)
 number of electron     896.0000255 magnetization 
 augmentation part      199.7854537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.3587  2.1151  1.8591  1.8591  1.8750  1.4766  1.4766  1.3456  1.0669  1.0669
  0.8318  0.8318  0.6442  0.6442  0.7429  0.7429  0.7406  0.5594  0.5594  0.5347
  0.5347  0.3773  0.3773  0.2550  0.2550  0.4687  0.4687  0.5158  0.3231  0.3231
  0.2870  0.3988  0.3988  0.3557  0.3557  0.4407  0.4195  0.3959  0.3959

  free energy =  -0.143283111554E+04  energy without entropy=  -0.143281968953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0597
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2302: real time    2.2304
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2930: real time    2.3179

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3269911E-04  (-0.6424819E-04)
 number of electron     896.0000255 magnetization 
 augmentation part      199.7854537 magnetization 

  free energy =  -0.143283114824E+04  energy without entropy=  -0.143281959377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5666: real time    0.5667
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.64769-16788.64695-17320.49387  -118.57527  -321.78542    62.95968
  Hartree  2606.16710  2854.64359  2496.72915   -71.21304  -328.60693   -28.57991
  E(xc)   -3991.77828 -3994.15363 -3989.79397     3.62604     2.94070    -1.77799
  Local    2265.77687  1651.40576  2530.80788   172.96135   650.63180   -22.60227
  n-local -2689.10085 -2689.10085 -2689.10085     0.00000     0.00000     0.00000
  augment  1408.38302  1408.38302  1408.38302     0.00000     0.00000     0.00000
  Kinetic 10505.08418 10516.71825 10515.04749     2.42429    -5.37324     2.22116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.74713   -16.38228   -24.05262   -10.77663    -2.19308    12.22068
  in kB     -21.13112   -11.63729   -17.08598    -7.65527    -1.55787     8.68106
  external pressure =      -16.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      1.97 kB
  Total+kin.     2.147       4.501      -0.753      -6.272      -0.887      10.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.83114824 eV

  energy  without entropy=    -1432.81959377  energy(sigma->0) =    -1432.82729675
 
 d Force =-0.3784065E+00[-0.505E+00,-0.252E+00]  d Energy =-0.3787673E+00 0.361E-03
 d Force = 0.4617021E+01[ 0.270E+01, 0.654E+01]  d Ewald  = 0.4616247E+01 0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.831148  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.432461 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5279: real time    0.5823
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4630.78       4592.95

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5140: real time   15.7110


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0592
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7234: real time    3.7238
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8492: real time    3.8726

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3732494E+00  (-0.3740812E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7968920 magnetization 

  free energy =  -0.143245786611E+04  energy without entropy=  -0.143244604994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0631
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6462: real time    3.6465
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7843: real time    3.8035

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6855696E-02  (-0.7675946E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7967157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1944  2.1944  1.7407  1.7407  1.5582  1.5582  1.2524  1.2524  1.0436  1.0436
  0.9395  0.6437  0.6437  0.6863  0.6863  0.5688  0.5688  0.5216  0.5216  0.5690
  0.4647  0.4647  0.3460  0.3460  0.2844  0.2844  0.2787  0.2787  0.3404  0.3404
  0.4313  0.4313  0.3836  0.3836  0.4337  0.4195

  free energy =  -0.143246472181E+04  energy without entropy=  -0.143245276946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0616
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3991: real time    3.3995
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5371: real time    3.5559

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3076409E-03  (-0.4850085E-03)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7960571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1764  2.1764  1.7469  1.7469  1.6587  1.6587  1.2639  1.2639  1.1756  0.9050
  0.9050  0.6707  0.6707  0.7020  0.7020  0.5506  0.5506  0.6024  0.6024  0.5002
  0.5002  0.4349  0.4349  0.2365  0.2878  0.2878  0.3377  0.3377  0.4734  0.4225
  0.4225  0.3426  0.3426  0.3263  0.4198  0.3780  0.3780

  free energy =  -0.143246502945E+04  energy without entropy=  -0.143245314625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1869: real time    2.1870
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2614: real time    2.2781

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3273222E-04  (-0.5806226E-04)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7960571 magnetization 

  free energy =  -0.143246506218E+04  energy without entropy=  -0.143245317666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.36617-16803.21665-17317.08426  -126.06605  -323.47440    66.61615
  Hartree  2608.12482  2842.60650  2500.13001   -78.52324  -329.19677   -25.21801
  E(xc)   -3992.17698 -3994.64314 -3990.13032     3.62342     2.74877    -1.84749
  Local    2259.09872  1678.51019  2524.30920   188.53937   653.13162   -29.36448
  n-local -2688.99249 -2688.99249 -2688.99249     0.00000     0.00000     0.00000
  augment  1408.44554  1408.44554  1408.44554     0.00000     0.00000     0.00000
  Kinetic 10506.39619 10517.16684 10516.78676     1.61099    -5.27499     2.15500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.10185   -15.75468   -22.16704   -10.81551    -2.06577    12.34117
  in kB     -19.96238   -11.19147   -15.74654    -7.68289    -1.46743     8.76665
  external pressure =      -15.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.95 kB
  Total+kin.     3.410       5.123       0.325      -6.381      -0.927      10.215


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.46506218 eV

  energy  without entropy=    -1432.45317666  energy(sigma->0) =    -1432.46110034
 
 d Force =-0.3657008E+00[-0.492E+00,-0.240E+00]  d Energy =-0.3660861E+00 0.385E-03
 d Force = 0.5879593E+01[ 0.396E+01, 0.780E+01]  d Ewald  = 0.5878843E+01 0.750E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.465062  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.066375 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5181: real time    0.5685
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4637.11       4590.42

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3562: real time   15.5454


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0600
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7616: real time    3.7620
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8893: real time    3.9127

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3595535E+00  (-0.4418175E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.8101001 magnetization 

  free energy =  -0.143210547591E+04  energy without entropy=  -0.143208981094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0586
    SETDIJ:  cpu time    0.0277: real time    0.0277
     EDDAV:  cpu time    3.6562: real time    3.6567
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8135

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7599329E-02  (-0.8293718E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.8099211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.1896  2.1896  1.9018  1.7194  1.7194  1.6991  1.2875  1.2875  1.0508  1.0508
  0.9157  0.7587  0.7587  0.6525  0.6525  0.6939  0.6939  0.5657  0.5657  0.4907
  0.4907  0.5915  0.4511  0.4511  0.5248  0.2365  0.2702  0.2702  0.3475  0.3475
  0.2977  0.3718  0.3718  0.3531  0.3531  0.4005  0.4005  0.3966  0.3966

  free energy =  -0.143211307524E+04  energy without entropy=  -0.143209796915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0586
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4327: real time    3.4329
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5689: real time    3.5854

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3342670E-03  (-0.5052117E-03)
 number of electron     896.0000306 magnetization 
 augmentation part      199.8088510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.2625  2.2625  1.9509  1.6943  1.4095  1.3318  1.3318  1.1632  1.1632  0.9448
  0.9448  0.7620  0.5551  0.5551  0.6016  0.6016  0.5806  0.5806  0.5618  0.5618
  0.4247  0.4247  0.2720  0.2720  0.2487  0.3993  0.3993  0.3829  0.3829  0.4150
  0.3601  0.3601  0.3246  0.3516  0.3516

  free energy =  -0.143211340951E+04  energy without entropy=  -0.143209815159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0841
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2893: real time    2.2896
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3612: real time    2.4017

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2719901E-04  (-0.6450328E-04)
 number of electron     896.0000306 magnetization 
 augmentation part      199.8088510 magnetization 

  free energy =  -0.143211343671E+04  energy without entropy=  -0.143209819104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.69775-16819.64421-17312.46098  -133.76951  -325.02126    68.85271
  Hartree  2609.62113  2829.07660  2503.97987   -86.21646  -329.68318   -22.66006
  E(xc)   -3992.55038 -3995.11344 -3990.48387     3.61680     2.55098    -1.90655
  Local    2253.44984  1708.87936  2516.16532   204.80884   655.46507   -33.97035
  n-local -2688.93694 -2688.93694 -2688.93694     0.00000     0.00000     0.00000
  augment  1408.52855  1408.52855  1408.52855     0.00000     0.00000     0.00000
  Kinetic 10507.71957 10517.65538 10518.49036     0.78237    -5.19246     2.04780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.49745   -15.18619   -20.34916   -10.77796    -1.88085    12.36355
  in kB     -18.82268   -10.78763   -14.45519    -7.65621    -1.33608     8.78255
  external pressure =      -14.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      3.90 kB
  Total+kin.     4.618       5.684       1.401      -6.445      -0.942      10.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.11343671 eV

  energy  without entropy=    -1432.09819104  energy(sigma->0) =    -1432.10835482
 
 d Force =-0.3511001E+00[-0.477E+00,-0.225E+00]  d Energy =-0.3516255E+00 0.525E-03
 d Force = 0.7136544E+01[ 0.522E+01, 0.905E+01]  d Ewald  = 0.7135867E+01 0.677E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.113437  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.714749 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5207: real time    0.5706
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4637.39       4591.41

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5413: real time   15.7627


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0575
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7375: real time    3.7378
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.8850

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3447783E+00  (-0.4459641E-02)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8242536 magnetization 

  free energy =  -0.143176863118E+04  energy without entropy=  -0.143174732735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0602
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6216: real time    3.6219
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7499: real time    3.7761

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7934878E-02  (-0.8599010E-02)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8198998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.3673  2.2465  1.9982  1.6963  1.3632  1.3632  1.3132  1.2104  1.2104  1.0665
  1.0665  0.6328  0.6328  0.6367  0.6367  0.7076  0.4453  0.4453  0.6314  0.6314
  0.2836  0.2836  0.5074  0.5074  0.2542  0.4021  0.4021  0.3719  0.3719  0.4563
  0.3703  0.3703  0.3366  0.3644  0.3644  0.3956  0.3956

  free energy =  -0.143177656606E+04  energy without entropy=  -0.143175533237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0575
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3902: real time    3.3905
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5193: real time    3.5464

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3751515E-03  (-0.5014898E-03)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8215809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.3284  2.2860  2.0219  1.6908  1.3134  1.3134  1.3620  1.3620  1.3063  1.0551
  1.0551  0.6574  0.6574  0.7430  0.6091  0.6091  0.6342  0.6342  0.5137  0.5137
  0.2831  0.2831  0.4430  0.4430  0.5101  0.5101  0.2552  0.4080  0.4080  0.3780
  0.3780  0.3674  0.3674  0.4104  0.4104  0.3536  0.3536  0.3380

  free energy =  -0.143177694121E+04  energy without entropy=  -0.143175569801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0666
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2130: real time    2.2134
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2753: real time    2.3050

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4434965E-04  (-0.6190187E-04)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8215809 magnetization 

  free energy =  -0.143177698556E+04  energy without entropy=  -0.143175574854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.71769-16837.87588-17306.57894  -141.62494  -326.28624    69.56426
  Hartree  2610.38469  2814.63508  2508.23899   -94.00714  -330.02082   -20.93065
  E(xc)   -3992.89668 -3995.55740 -3990.85148     3.60915     2.34495    -1.95417
  Local    2249.21323  1741.91105  2506.41690   221.42932   657.46073   -36.29596
  n-local -2688.95491 -2688.95491 -2688.95491     0.00000     0.00000     0.00000
  augment  1408.64311  1408.64311  1408.64311     0.00000     0.00000     0.00000
  Kinetic 10509.03737 10518.19496 10520.13517    -0.06464    -5.13626     1.90431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.92235   -14.63546   -18.58263   -10.65824    -1.63765    12.28779
  in kB     -17.70380   -10.39642   -13.20032    -7.57117    -1.16331     8.72873
  external pressure =      -13.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.83 kB
  Total+kin.     5.777       6.210       2.492      -6.459      -0.930      10.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.77698556 eV

  energy  without entropy=    -1431.75574854  energy(sigma->0) =    -1431.76990656
 
 d Force =-0.3359639E+00[-0.463E+00,-0.209E+00]  d Energy =-0.3364511E+00 0.487E-03
 d Force = 0.8369883E+01[ 0.646E+01, 0.103E+02]  d Ewald  = 0.8369310E+01 0.574E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.776986  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.378298 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5197: real time    0.5714
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4633.03       4588.59

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3516: real time   15.5614


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0579
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6918: real time    3.6921
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8197: real time    3.8407

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3298320E+00  (-0.4548096E-02)
 number of electron     896.0000446 magnetization 
 augmentation part      199.8386939 magnetization 

  free energy =  -0.143144710920E+04  energy without entropy=  -0.143141733029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0625
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6312: real time    3.6316
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7688: real time    3.7883

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8209116E-02  (-0.8866535E-02)
 number of electron     896.0000446 magnetization 
 augmentation part      199.8350514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.4198  2.1045  1.7029  1.7029  1.3187  1.3187  1.1576  1.0670  1.0670  0.9234
  0.9234  0.8577  0.6777  0.6777  0.7320  0.7320  0.6017  0.5566  0.5566  0.4411
  0.4411  0.2456  0.3214  0.3214  0.4979  0.3039  0.3880  0.3880  0.3998  0.3998
  0.4103  0.4103  0.3425  0.3878  0.3878

  free energy =  -0.143145531831E+04  energy without entropy=  -0.143142553968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0609
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4162: real time    3.4165
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5441: real time    3.5710

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4047095E-03  (-0.5378905E-03)
 number of electron     896.0000446 magnetization 
 augmentation part      199.8372625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.4017  2.1005  1.6962  1.6962  1.3163  1.3163  1.1179  1.1179  1.0133  1.0133
  0.9246  0.9246  0.7441  0.7441  0.6872  0.6872  0.4626  0.4626  0.5318  0.5318
  0.2441  0.2955  0.2955  0.5950  0.3745  0.3745  0.5330  0.5330  0.3212  0.3212
  0.4305  0.4305  0.3783  0.3783  0.4047  0.4047

  free energy =  -0.143145572302E+04  energy without entropy=  -0.143142597257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2615: real time    2.2617
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3324: real time    2.3516

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2729523E-04  (-0.6463065E-04)
 number of electron     896.0000446 magnetization 
 augmentation part      199.8372625 magnetization 

  free energy =  -0.143145575032E+04  energy without entropy=  -0.143142601737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.48982-16857.82978-17299.41337  -149.56836  -327.13433    68.66589
  Hartree  2610.63325  2799.18452  2513.24539  -101.88676  -330.25398   -20.20319
  E(xc)   -3993.20875 -3995.96359 -3991.22532     3.59744     2.12815    -1.99145
  Local    2246.27019  1777.62835  2494.71987   238.29297   659.04122   -36.03946
  n-local -2689.00875 -2689.00875 -2689.00875     0.00000     0.00000     0.00000
  augment  1408.80285  1408.80285  1408.80285     0.00000     0.00000     0.00000
  Kinetic 10510.33721 10518.78174 10521.68889    -0.91739    -5.10899     1.71527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.29530   -14.03612   -16.82192   -10.48209    -1.32792    12.14706
  in kB     -16.54801    -9.97068   -11.94959    -7.44604    -0.94330     8.62876
  external pressure =      -12.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      5.77 kB
  Total+kin.     6.943       6.747       3.631      -6.439      -0.883      10.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.45575032 eV

  energy  without entropy=    -1431.42601737  energy(sigma->0) =    -1431.44583934
 
 d Force =-0.3210197E+00[-0.448E+00,-0.194E+00]  d Energy =-0.3212352E+00 0.216E-03
 d Force = 0.9561101E+01[ 0.765E+01, 0.115E+02]  d Ewald  = 0.9560644E+01 0.457E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.455750  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.057063 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5189: real time    0.5705
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4633.73       4589.72

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3883: real time   15.5875


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0571
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7053: real time    3.7056
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8327: real time    3.8522

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3147877E+00  (-0.4104117E-02)
 number of electron     896.0000412 magnetization 
 augmentation part      199.8555271 magnetization 

  free energy =  -0.143114093530E+04  energy without entropy=  -0.143110030205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0594
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.6330: real time    3.6334
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7712: real time    3.7883

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7879292E-02  (-0.8589316E-02)
 number of electron     896.0000412 magnetization 
 augmentation part      199.8483052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.4162  2.1171  1.6770  1.6360  1.3462  1.3462  1.3861  0.9033  0.9033  1.1550
  0.9903  0.9608  0.9608  0.8464  0.8464  0.7426  0.6334  0.6334  0.5798  0.5798
  0.4682  0.4682  0.2993  0.2993  0.2565  0.4841  0.4841  0.3632  0.3632  0.5028
  0.4263  0.4263  0.3293  0.3293  0.4009  0.4009  0.3626  0.3626

  free energy =  -0.143114881459E+04  energy without entropy=  -0.143110851142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0595
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.3981: real time    3.3984
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0086: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5276: real time    3.5534

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3527179E-03  (-0.5241003E-03)
 number of electron     896.0000412 magnetization 
 augmentation part      199.8491318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.4185  2.1132  1.6791  1.6325  1.3514  1.3514  1.3415  1.1514  0.9697  0.9697
  0.8558  0.8558  1.0045  1.0045  0.8882  0.8882  0.6857  0.6857  0.6881  0.4559
  0.4559  0.3052  0.3052  0.2542  0.5420  0.4803  0.4803  0.5037  0.3655  0.3655
  0.4241  0.4241  0.4301  0.4209  0.3724  0.3724  0.3276  0.3276  0.3482

  free energy =  -0.143114916731E+04  energy without entropy=  -0.143110869561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0616
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2648: real time    2.2651
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3360: real time    2.3545

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2482538E-04  (-0.6332913E-04)
 number of electron     896.0000412 magnetization 
 augmentation part      199.8491318 magnetization 

  free energy =  -0.143114919214E+04  energy without entropy=  -0.143110885259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5559: real time    0.5560
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.06606-16879.39625-17290.96142  -157.53546  -327.44191    66.09491
  Hartree  2610.27601  2782.81439  2518.21768  -109.88327  -329.95870   -20.42710
  E(xc)   -3993.51541 -3996.35798 -3991.62731     3.58346     1.90111    -2.02914
  Local    2244.62257  1815.68105  2481.77169   255.40355   659.62913   -33.29784
  n-local -2689.06792 -2689.06792 -2689.06792     0.00000     0.00000     0.00000
  augment  1408.92630  1408.92630  1408.92630     0.00000     0.00000     0.00000
  Kinetic 10511.57706 10519.35803 10523.07129    -1.78178    -5.11308     1.52550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.87892   -13.67385   -15.30117   -10.21349    -0.98345    11.86633
  in kB     -15.54187    -9.71333   -10.86931    -7.25523    -0.69860     8.42934
  external pressure =      -12.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      6.56 kB
  Total+kin.     7.930       7.091       4.655      -6.361      -0.821      10.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.14919214 eV

  energy  without entropy=    -1431.10885259  energy(sigma->0) =    -1431.13574562
 
 d Force =-0.3063302E+00[-0.434E+00,-0.178E+00]  d Energy =-0.3065582E+00 0.228E-03
 d Force = 0.1069095E+02[ 0.877E+01, 0.126E+02]  d Ewald  = 0.1069065E+02 0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.149192  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.750505 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5190: real time    0.5732
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4630.78       4589.72

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3935: real time   15.5944


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0821
    SETDIJ:  cpu time    0.0256: real time    0.0274
     EDDAV:  cpu time    3.7386: real time    3.7388
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8670: real time    3.9124

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3012776E+00  (-0.4434629E-02)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8636203 magnetization 

  free energy =  -0.143084788968E+04  energy without entropy=  -0.143079524411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6358: real time    3.6362
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7739: real time    3.7933

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8259130E-02  (-0.9015195E-02)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8612327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1398  2.1398  1.9600  1.6467  1.6467  1.5004  1.2631  1.1736  1.1736  0.9942
  0.9942  0.7913  0.7913  0.8179  0.8179  0.5980  0.5546  0.5546  0.4455  0.4455
  0.4807  0.4807  0.3037  0.3037  0.4654  0.4654  0.4085  0.4085  0.2823  0.3944
  0.3944  0.3127  0.3329  0.4097  0.4097  0.3904

  free energy =  -0.143085614882E+04  energy without entropy=  -0.143080368036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.4701: real time    3.4706
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6079: real time    3.6280

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4085117E-03  (-0.5725120E-03)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8618118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.1429  2.1429  1.9777  1.6474  1.6474  1.5022  1.5022  1.2354  1.2354  1.1049
  1.1049  0.7877  0.7877  0.8025  0.8025  0.4464  0.4464  0.5844  0.5844  0.5215
  0.5215  0.2542  0.3144  0.3144  0.4066  0.4066  0.4396  0.4396  0.4711  0.4711
  0.3352  0.3352  0.3745  0.3745  0.4264  0.4264  0.3953

  free energy =  -0.143085655733E+04  energy without entropy=  -0.143080374811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0576
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2857: real time    2.2859
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3559: real time    2.3717

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2829057E-04  (-0.7625306E-04)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8618118 magnetization 

  free energy =  -0.143085658562E+04  energy without entropy=  -0.143080394193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.48680-16902.43580-17281.24422  -165.46305  -327.10385    61.81199
  Hartree  2608.94200  2765.18281  2524.18988  -117.78571  -329.42040   -21.50399
  E(xc)   -3993.81097 -3996.73104 -3992.05227     3.56656     1.66124    -2.06099
  Local    2244.70658  1856.29135  2466.49858   272.42608   659.45387   -28.00832
  n-local -2689.13595 -2689.13595 -2689.13595     0.00000     0.00000     0.00000
  augment  1409.02187  1409.02187  1409.02187     0.00000     0.00000     0.00000
  Kinetic 10512.79457 10519.96938 10524.31448    -2.66025    -5.15872     1.33370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.60018   -13.46885   -14.03911    -9.91637    -0.56786    11.57240
  in kB     -14.63351    -9.56771    -9.97280    -7.04417    -0.40338     8.22055
  external pressure =      -11.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      7.21 kB
  Total+kin.     8.789       7.298       5.550      -6.267      -0.715       9.871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.85658562 eV

  energy  without entropy=    -1430.80394193  energy(sigma->0) =    -1430.83903772
 
 d Force =-0.2923327E+00[-0.421E+00,-0.164E+00]  d Energy =-0.2926065E+00 0.274E-03
 d Force = 0.1174284E+02[ 0.981E+01, 0.137E+02]  d Ewald  = 0.1174273E+02 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.856586  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.457898 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5239: real time    0.5782
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4630.64       4589.86

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5410: real time   15.7614


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0578
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7086: real time    3.7090
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8353: real time    3.8575

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2879578E+00  (-0.4759386E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8731718 magnetization 

  free energy =  -0.143056859956E+04  energy without entropy=  -0.143050276256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0621
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6308: real time    3.6311
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.7876

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8497653E-02  (-0.9243099E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8730852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.1538  2.1538  1.9697  1.7491  1.7491  1.6037  1.4066  1.2275  1.2275  1.1688
  1.1688  0.8204  0.8204  0.8007  0.8007  0.6394  0.6394  0.7122  0.5929  0.2479
  0.3141  0.3141  0.4659  0.4659  0.4102  0.4102  0.4805  0.4805  0.4095  0.4095
  0.4449  0.4449  0.3146  0.4042  0.4042  0.4314  0.3421  0.3786  0.3786

  free energy =  -0.143057709721E+04  energy without entropy=  -0.143051150216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4823: real time    3.4827
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6098: real time    3.6374

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4130065E-03  (-0.5626406E-03)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8732467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.1193  2.0183  2.0183  1.7391  1.7391  1.3287  1.2923  1.2923  0.9867  0.9867
  1.0484  0.8310  0.8310  0.7131  0.7131  0.6431  0.6431  0.4334  0.4334  0.3517
  0.3517  0.2784  0.4376  0.4376  0.4785  0.4785  0.5209  0.3292  0.3292  0.4332
  0.4332  0.3718  0.4090  0.3986  0.3986

  free energy =  -0.143057751022E+04  energy without entropy=  -0.143051189877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0597
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2565: real time    2.2568
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3182: real time    2.3443

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2425395E-04  (-0.7324589E-04)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8732467 magnetization 

  free energy =  -0.143057753447E+04  energy without entropy=  -0.143051187004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0643: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.78072-16926.78014-17270.30484  -173.28995  -326.04111    55.79998
  Hartree  2607.33173  2747.04706  2530.57361  -125.60636  -328.65409   -24.01340
  E(xc)   -3994.07785 -3997.06539 -3992.47938     3.54615     1.40670    -2.09455
  Local    2245.99594  1898.65609  2449.69031   289.30509   658.41066   -19.62152
  n-local -2689.14949 -2689.14949 -2689.14949     0.00000     0.00000     0.00000
  augment  1409.15969  1409.15969  1409.15969     0.00000     0.00000     0.00000
  Kinetic 10513.98145 10520.58996 10525.39213    -3.53161    -5.24326     1.16583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.17072   -13.17370   -12.74945    -9.57668    -0.12110    11.23633
  in kB     -13.61808    -9.35805    -9.05667    -6.80287    -0.08602     7.98182
  external pressure =      -10.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.93 kB
  Total+kin.     9.726       7.544       6.517      -6.146      -0.589       9.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.57753447 eV

  energy  without entropy=    -1430.51187004  energy(sigma->0) =    -1430.55564633
 
 d Force =-0.2786720E+00[-0.407E+00,-0.150E+00]  d Energy =-0.2790511E+00 0.379E-03
 d Force = 0.1269838E+02[ 0.108E+02, 0.146E+02]  d Ewald  = 0.1269846E+02-0.804E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.577534  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.178847 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5285: real time    0.6275
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4634.72       4587.19

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4731: real time   15.7807


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0589
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7562: real time    3.7565
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8837: real time    3.9058

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2747238E+00  (-0.4888402E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.8889152 magnetization 

  free energy =  -0.143030278641E+04  energy without entropy=  -0.143022484484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0580
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6169: real time    3.6173
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7528: real time    3.7692

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8471780E-02  (-0.9222926E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.8855478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.0681  2.0468  2.0468  1.7549  1.7549  1.3505  1.3505  1.1524  1.1524  1.2374
  0.9585  0.9156  0.9156  0.7433  0.7433  0.5954  0.5954  0.6303  0.6303  0.4318
  0.4318  0.3602  0.3602  0.2585  0.4874  0.4874  0.4004  0.4004  0.4409  0.4409
  0.3308  0.3501  0.3501  0.4463  0.4308  0.4023  0.4023

  free energy =  -0.143031125819E+04  energy without entropy=  -0.143023339046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3849: real time    3.3853
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5221: real time    3.5414

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4276987E-03  (-0.5448310E-03)
 number of electron     896.0000277 magnetization 
 augmentation part      199.8851663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.0786  2.0786  2.0811  1.7545  1.7545  1.3677  1.3677  1.2547  1.1862  1.1862
  0.9190  0.9190  0.9603  0.7771  0.7771  0.6816  0.6816  0.7116  0.5501  0.5501
  0.6023  0.4365  0.4365  0.3587  0.3587  0.2550  0.3892  0.3892  0.4487  0.4487
  0.3274  0.3462  0.3462  0.4743  0.3929  0.3929  0.4391  0.4391

  free energy =  -0.143031168589E+04  energy without entropy=  -0.143023383095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0619
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3037: real time    2.3040
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3754: real time    2.3940

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4865676E-04  (-0.6611518E-04)
 number of electron     896.0000277 magnetization 
 augmentation part      199.8851663 magnetization 

  free energy =  -0.143031173454E+04  energy without entropy=  -0.143023385702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.96208-16952.23296-17258.20938  -180.95892  -324.20644    48.06356
  Hartree  2604.87649  2728.36487  2537.14129  -133.07784  -327.40548   -27.52264
  E(xc)   -3994.32647 -3997.36504 -3992.90740     3.52768     1.13433    -2.13821
  Local    2248.99224  1942.54698  2431.59904   305.72219   656.17131    -8.61353
  n-local -2689.13301 -2689.13301 -2689.13301     0.00000     0.00000     0.00000
  augment  1409.31317  1409.31317  1409.31317     0.00000     0.00000     0.00000
  Kinetic 10515.13046 10521.20534 10526.27005    -4.43107    -5.32804     1.04384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.74067   -12.93213   -11.55771    -9.21796     0.36567    10.83303
  in kB     -12.60223    -9.18644    -8.21011    -6.54805     0.25976     7.69533
  external pressure =      -10.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      8.61 kB
  Total+kin.    10.639       7.727       7.465      -6.014      -0.433       9.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.31173454 eV

  energy  without entropy=    -1430.23385702  energy(sigma->0) =    -1430.28577537
 
 d Force =-0.2652494E+00[-0.394E+00,-0.136E+00]  d Energy =-0.2657999E+00 0.551E-03
 d Force = 0.1353907E+02[ 0.116E+02, 0.155E+02]  d Ewald  = 0.1353933E+02-0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.311735  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.913047 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5272: real time    0.6019
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4632.19       4584.94

    ORTHCH:  cpu time    0.2596: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4802: real time   15.7140


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0631
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6966: real time    3.6970
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8250: real time    3.8510

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2612446E+00  (-0.5112437E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.8991930 magnetization 

  free energy =  -0.143005044131E+04  energy without entropy=  -0.142996188846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0616
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    3.6228: real time    3.6231
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7514: real time    3.7791

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8207345E-02  (-0.8909535E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.8957999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1108  2.1108  1.8608  1.8608  1.5239  1.5239  1.1789  1.1789  1.1814  0.8607
  0.8607  0.7973  0.7973  0.7820  0.7645  0.7645  0.6286  0.6286  0.4676  0.4676
  0.2423  0.5207  0.3691  0.3691  0.4227  0.4227  0.4570  0.4570  0.4451  0.4451
  0.3753  0.3753  0.3288  0.3288  0.3421

  free energy =  -0.143005864866E+04  energy without entropy=  -0.142997022118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0622
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4552: real time    3.4556
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5935: real time    3.6120

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3688713E-03  (-0.5196539E-03)
 number of electron     896.0000261 magnetization 
 augmentation part      199.8958753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.1035  2.1035  1.8798  1.8798  1.5431  1.5431  1.2211  1.1821  1.1821  0.8812
  0.8812  0.8543  0.8543  0.6692  0.6692  0.7664  0.7313  0.7313  0.4884  0.4884
  0.3848  0.3848  0.2358  0.3664  0.3664  0.5156  0.4622  0.4622  0.4433  0.4433
  0.4492  0.3254  0.3254  0.3694  0.3694  0.3776

  free energy =  -0.143005901753E+04  energy without entropy=  -0.142997067434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2323: real time    2.2326
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3032: real time    2.3214

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3123265E-04  (-0.5925894E-04)
 number of electron     896.0000261 magnetization 
 augmentation part      199.8958753 magnetization 

  free energy =  -0.143005904876E+04  energy without entropy=  -0.142997076706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.03482-16978.57352-17245.04611  -188.41515  -321.58699    38.62904
  Hartree  2601.59724  2709.15061  2544.35366  -140.47723  -325.83566   -31.92429
  E(xc)   -3994.55823 -3997.62978 -3993.33981     3.50305     0.84453    -2.19028
  Local    2253.64326  1987.70328  2411.77887   321.84519   652.88781     4.87124
  n-local -2689.07271 -2689.07271 -2689.07271     0.00000     0.00000     0.00000
  augment  1409.48080  1409.48080  1409.48080     0.00000     0.00000     0.00000
  Kinetic 10516.22391 10521.77787 10526.99301    -5.32305    -5.40837     0.99495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.35201   -12.79492   -10.48376    -8.86720     0.90133    10.38067
  in kB     -11.61578    -9.08898    -7.44723    -6.29889     0.64027     7.37400
  external pressure =       -9.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      9.23 kB
  Total+kin.    11.499       7.812       8.376      -5.889      -0.238       9.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.05904876 eV

  energy  without entropy=    -1429.97076706  energy(sigma->0) =    -1430.02962153
 
 d Force =-0.2522833E+00[-0.382E+00,-0.123E+00]  d Energy =-0.2526858E+00 0.402E-03
 d Force = 0.1424966E+02[ 0.123E+02, 0.162E+02]  d Ewald  = 0.1425013E+02-0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.059049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.660361 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5267: real time    0.5799
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4631.34       4583.53

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4287: real time   15.6365


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0586
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7902: real time    3.7910
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9177: real time    3.9397

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2493303E+00  (-0.6011983E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.9104778 magnetization 

  free energy =  -0.142980968727E+04  energy without entropy=  -0.142971419668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0682
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6468: real time    3.6471
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8111

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9048797E-02  (-0.9750959E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.9068129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.1294  2.1294  1.8700  1.8700  1.4027  1.4027  1.3906  1.3906  1.1852  1.0390
  1.0390  0.8903  0.8903  0.6958  0.6958  0.7910  0.7910  0.4803  0.4803  0.5259
  0.5259  0.5709  0.5709  0.2174  0.5085  0.5085  0.4297  0.4297  0.2735  0.3623
  0.3623  0.2990  0.4416  0.4416  0.3263  0.3693  0.3693  0.4265

  free energy =  -0.142981873606E+04  energy without entropy=  -0.142972297772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0644
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4051: real time    3.4054
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5333: real time    3.5631

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4090631E-03  (-0.5574222E-03)
 number of electron     896.0000203 magnetization 
 augmentation part      199.9071152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.1343  2.1343  1.8803  1.8803  1.5375  1.5375  1.4703  1.2423  1.1937  1.0320
  1.0320  0.9244  0.9244  0.6447  0.6447  0.7940  0.7940  0.6737  0.6737  0.6052
  0.4661  0.4661  0.4749  0.4749  0.2220  0.2659  0.4193  0.4193  0.3628  0.3628
  0.4716  0.4716  0.4503  0.4503  0.3021  0.4103  0.3742  0.3742  0.3380

  free energy =  -0.142981914513E+04  energy without entropy=  -0.142972366078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0591
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2794: real time    2.2796
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3519: real time    2.3670

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3654076E-04  (-0.6412088E-04)
 number of electron     896.0000203 magnetization 
 augmentation part      199.9071152 magnetization 

  free energy =  -0.142981918167E+04  energy without entropy=  -0.142972352413E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5642: real time    0.5643
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.99158-17005.55665-17230.92442  -195.60951  -318.20587    27.54676
  Hartree  2597.84826  2689.72091  2551.82560  -147.38456  -323.86031   -37.71708
  E(xc)   -3994.78382 -3997.86898 -3993.78197     3.47775     0.54186    -2.25621
  Local    2259.66254  2033.62403  2390.76800   337.19226   648.44722    21.30718
  n-local -2688.92862 -2688.92862 -2688.92862     0.00000     0.00000     0.00000
  augment  1409.62688  1409.62688  1409.62688     0.00000     0.00000     0.00000
  Kinetic 10517.25566 10522.28936 10527.58351    -6.22398    -5.47254     1.04298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.94217   -12.72456    -9.46250    -8.54804     1.45037     9.92363
  in kB     -10.61429    -9.03899    -6.72177    -6.07217     1.03028     7.04933
  external pressure =       -8.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      9.82 kB
  Total+kin.    12.355       7.826       9.292      -5.784      -0.025       8.851


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.81918167 eV

  energy  without entropy=    -1429.72352413  energy(sigma->0) =    -1429.78729582
 
 d Force =-0.2396564E+00[-0.369E+00,-0.110E+00]  d Energy =-0.2398671E+00 0.211E-03
 d Force = 0.1481744E+02[ 0.128E+02, 0.168E+02]  d Ewald  = 0.1481811E+02-0.672E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.819182  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.420494 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5426: real time    0.6062
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4632.05       4583.95

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5633: real time   15.7677


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0605
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.8212: real time    3.8215
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9470: real time    3.9708

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2364876E+00  (-0.5216349E-02)
 number of electron     896.0000164 magnetization 
 augmentation part      199.9189912 magnetization 

  free energy =  -0.142958265755E+04  energy without entropy=  -0.142948296042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0627
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6713: real time    3.6717
       DOS:  cpu time    0.0020: real time    0.0045
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8013: real time    3.8318

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8251890E-02  (-0.8904536E-02)
 number of electron     896.0000164 magnetization 
 augmentation part      199.9163574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.1417  2.0217  1.9846  1.6845  1.6845  1.5513  1.3301  1.3301  1.1363  1.1363
  0.7795  0.7795  0.6346  0.6346  0.8357  0.7624  0.7624  0.2205  0.4886  0.4886
  0.4388  0.4388  0.3400  0.3400  0.4711  0.4711  0.5152  0.5152  0.5257  0.3094
  0.3094  0.3762  0.3762  0.3642  0.3642  0.4667

  free energy =  -0.142959090944E+04  energy without entropy=  -0.142949155805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0685
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3820: real time    3.3841
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5202: real time    3.5462

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3646739E-03  (-0.4972755E-03)
 number of electron     896.0000164 magnetization 
 augmentation part      199.9163410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.1526  2.0291  2.0291  1.6550  1.6550  1.6203  1.3324  1.3324  1.1926  1.1926
  0.8236  0.8236  0.8206  0.8206  0.5906  0.5906  0.7023  0.7023  0.5170  0.5170
  0.2278  0.4203  0.4203  0.3208  0.3208  0.4554  0.4554  0.3107  0.4314  0.4314
  0.3384  0.3415  0.3732  0.3732  0.5055  0.5055  0.4771

  free energy =  -0.142959127411E+04  energy without entropy=  -0.142949171575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0614
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2717: real time    2.2719
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3341: real time    2.3614

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3901107E-04  (-0.5790191E-04)
 number of electron     896.0000164 magnetization 
 augmentation part      199.9163410 magnetization 

  free energy =  -0.142959131313E+04  energy without entropy=  -0.142949197576E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.81385-17032.92114-17215.97032  -202.49752  -314.12329    14.88809
  Hartree  2593.66170  2669.81536  2559.73653  -153.87907  -321.53145   -44.52354
  E(xc)   -3995.00133 -3998.07703 -3994.23160     3.44509     0.22755    -2.33595
  Local    2266.96042  2080.34573  2368.44731   351.72956   642.97452    40.26641
  n-local -2688.76569 -2688.76569 -2688.76569     0.00000     0.00000     0.00000
  augment  1409.76815  1409.76815  1409.76815     0.00000     0.00000     0.00000
  Kinetic 10518.26182 10522.74446 10528.13070    -7.08674    -5.50529     1.18581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.56026   -12.72164    -8.51639    -8.28869     2.04205     9.48082
  in kB      -9.63264    -9.03692    -6.04969    -5.88794     1.45059     6.73478
  external pressure =       -8.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.38 kB
  Total+kin.    13.174       7.770      10.193      -5.718       0.230       8.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.59131313 eV

  energy  without entropy=    -1429.49197576  energy(sigma->0) =    -1429.55820067
 
 d Force =-0.2277809E+00[-0.358E+00,-0.978E-01]  d Energy =-0.2278685E+00 0.877E-04
 d Force = 0.1523219E+02[ 0.132E+02, 0.173E+02]  d Ewald  = 0.1523303E+02-0.837E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.591313  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.192626 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5339: real time    0.6015
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4629.94       4584.94

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5453: real time   15.7816


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0564
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7196: real time    3.7200
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8468: real time    3.8663

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2263912E+00  (-0.5277191E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      199.9267520 magnetization 

  free energy =  -0.142936488294E+04  energy without entropy=  -0.142926500309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0583
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6370: real time    3.6373
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7695: real time    3.7904

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8649884E-02  (-0.9300777E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      199.9241633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.1636  2.0694  2.0694  1.6934  1.6934  1.5757  1.2893  1.2893  1.2945  1.2945
  0.9517  0.9517  0.8365  0.8365  0.5999  0.5999  0.7548  0.6473  0.6473  0.6426
  0.4828  0.4828  0.4391  0.4391  0.2390  0.5201  0.4561  0.4561  0.3538  0.3538
  0.2875  0.2875  0.4714  0.3309  0.4142  0.4142  0.3755  0.3755  0.3596

  free energy =  -0.142937353282E+04  energy without entropy=  -0.142927350385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0620
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3491: real time    3.3493
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4772: real time    3.5063

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3671551E-03  (-0.5224875E-03)
 number of electron     896.0000128 magnetization 
 augmentation part      199.9246528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.1542  1.9480  1.9480  1.6906  1.6906  1.7011  0.9922  0.9922  1.1055  1.1055
  1.0780  1.0780  0.6429  0.6429  0.6413  0.6413  0.6347  0.5442  0.5442  0.4575
  0.4575  0.2449  0.3330  0.3330  0.3945  0.3945  0.4877  0.4877  0.2787  0.3177
  0.4152  0.4152  0.3551  0.3922  0.4511

  free energy =  -0.142937389997E+04  energy without entropy=  -0.142927380018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.1096
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2748: real time    2.2772
       DOS:  cpu time    0.0019: real time    0.0863
    --------------------------------------------
      LOOP:  cpu time    2.3553: real time    2.5111

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2900056E-04  (-0.6150745E-04)
 number of electron     896.0000128 magnetization 
 augmentation part      199.9246528 magnetization 

  free energy =  -0.142937392898E+04  energy without entropy=  -0.142927372612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5605: real time    0.5609
    STRESS:  cpu time    0.2026: real time    0.2027
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.47360-17060.39753-17200.32302  -209.03892  -309.43325     0.74647
  Hartree  2588.55318  2649.94870  2567.76544  -159.86133  -318.67286   -52.32114
  E(xc)   -3995.21008 -3998.25126 -3994.68501     3.40903    -0.09144    -2.42664
  Local    2275.97071  2127.05032  2345.27077   365.32219   636.35509    61.60753
  n-local -2688.59041 -2688.59041 -2688.59041     0.00000     0.00000     0.00000
  augment  1409.90845  1409.90845  1409.90845     0.00000     0.00000     0.00000
  Kinetic 10519.25762 10523.14109 10528.66297    -7.91068    -5.51328     1.43135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.21561   -12.82212    -7.62228    -8.07971     2.64426     9.03757
  in kB      -8.67746    -9.10830    -5.41455    -5.73949     1.87837     6.41991
  external pressure =       -7.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.89 kB
  Total+kin.    13.954       7.620      11.090      -5.681       0.507       8.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.37392898 eV

  energy  without entropy=    -1429.27372612  energy(sigma->0) =    -1429.34052802
 
 d Force =-0.2172387E+00[-0.348E+00,-0.865E-01]  d Energy =-0.2173842E+00 0.145E-03
 d Force = 0.1548784E+02[ 0.134E+02, 0.175E+02]  d Ewald  = 0.1548884E+02-0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.373929  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.975242 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5306: real time    0.5885
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4629.80       4583.53

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3862: real time   15.7955


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0581
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7423: real time    3.7425
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.8900

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2166039E+00  (-0.4386008E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.9364545 magnetization 

  free energy =  -0.142915729605E+04  energy without entropy=  -0.142905817578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0576
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6141: real time    3.6144
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7665

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7271319E-02  (-0.7918103E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.9352349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.1494  2.1494  1.7952  1.7952  1.6770  1.6770  1.1731  1.1731  1.0814  1.0814
  1.0725  1.0725  0.7310  0.7310  0.6835  0.6835  0.5230  0.5230  0.6412  0.4270
  0.4270  0.4701  0.4701  0.3425  0.3425  0.2485  0.5112  0.5112  0.2843  0.3130
  0.3281  0.3932  0.3932  0.4348  0.4348  0.3851  0.4467

  free energy =  -0.142916456736E+04  energy without entropy=  -0.142906557997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0602
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4385: real time    3.4388
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5782: real time    3.5949

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2984966E-03  (-0.4330658E-03)
 number of electron     896.0000104 magnetization 
 augmentation part      199.9343269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1420  2.1420  1.8144  1.8144  1.6727  1.6727  1.2772  1.2772  1.2584  1.0582
  1.0582  0.9255  0.7441  0.7441  0.6665  0.6665  0.6805  0.5564  0.5564  0.5661
  0.4071  0.4071  0.3554  0.3554  0.4588  0.4588  0.2555  0.4892  0.4892  0.2827
  0.4391  0.4391  0.4135  0.4135  0.3207  0.3294  0.3902  0.4142

  free energy =  -0.142916486586E+04  energy without entropy=  -0.142906604096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0586
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1897: real time    2.1899
       DOS:  cpu time    0.0017: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2510: real time    2.2763

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2757595E-04  (-0.4752769E-04)
 number of electron     896.0000104 magnetization 
 augmentation part      199.9343269 magnetization 

  free energy =  -0.142916489344E+04  energy without entropy=  -0.142906607000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5663: real time    0.5667
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.93740-17087.71161-17184.13081  -215.19697  -304.25819   -14.76387
  Hartree  2583.47157  2630.38082  2576.21976  -165.42016  -315.85535   -61.10146
  E(xc)   -3995.40652 -3998.38972 -3995.14078     3.37043    -0.40688    -2.53054
  Local    2285.84651  2173.43188  2321.17331   377.97551   629.31666    85.24586
  n-local -2688.41865 -2688.41865 -2688.41865     0.00000     0.00000     0.00000
  augment  1410.06164  1410.06164  1410.06164     0.00000     0.00000     0.00000
  Kinetic 10520.21208 10523.44156 10529.23662    -8.66888    -5.50866     1.74687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.80225   -12.83556    -6.63039    -7.94007     3.28759     8.59685
  in kB      -7.67347    -9.11785    -4.70995    -5.64030     2.33537     6.10685
  external pressure =       -7.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.46 kB
  Total+kin.    14.773       7.514      12.084      -5.685       0.831       7.943


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.16489344 eV

  energy  without entropy=    -1429.06607000  energy(sigma->0) =    -1429.13195229
 
 d Force =-0.2089581E+00[-0.341E+00,-0.767E-01]  d Energy =-0.2090355E+00 0.775E-04
 d Force = 0.1558479E+02[ 0.135E+02, 0.177E+02]  d Ewald  = 0.1558591E+02-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.164893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.766206 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5290: real time    0.6152
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4627.97       4582.69

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3896: real time   15.6270


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0612
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7308: real time    3.7312
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8582: real time    3.8828

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2111454E+00  (-0.5030904E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9474793 magnetization 

  free energy =  -0.142895372048E+04  energy without entropy=  -0.142885700728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0628
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6455: real time    3.6459
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8038

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7928465E-02  (-0.8624949E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9422654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.2527  2.0979  1.7037  1.7037  1.6196  1.5319  1.4275  1.4275  1.1199  0.7620
  0.7620  0.9051  0.7985  0.7985  0.6138  0.6138  0.5868  0.5868  0.4676  0.4676
  0.5224  0.5224  0.5292  0.3260  0.3260  0.2554  0.2905  0.2905  0.4197  0.4197
  0.3395  0.3753  0.3753  0.4472  0.4104

  free energy =  -0.142896164894E+04  energy without entropy=  -0.142886486318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0623
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4186: real time    3.4189
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5572: real time    3.5769

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3609134E-03  (-0.4770701E-03)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9429671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.2386  2.1022  1.7081  1.7081  1.5844  1.5844  1.4615  1.4615  1.1222  0.9447
  0.7686  0.7686  0.8540  0.8540  0.6522  0.6522  0.5904  0.5904  0.4518  0.4518
  0.3385  0.3385  0.5331  0.5331  0.5477  0.2774  0.2961  0.2961  0.4424  0.4424
  0.3926  0.3926  0.4308  0.4308  0.3511  0.3511

  free energy =  -0.142896200985E+04  energy without entropy=  -0.142886523197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1746: real time    2.1749
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2368: real time    2.2638

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3383155E-04  (-0.5236442E-04)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9429671 magnetization 

  free energy =  -0.142896204369E+04  energy without entropy=  -0.142886513087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.16279-17114.59654-17167.54703  -220.94238  -298.74461   -31.51027
  Hartree  2577.73752  2610.81541  2584.87012  -170.33066  -312.55310   -70.77866
  E(xc)   -3995.60895 -3998.51130 -3995.60587     3.32647    -0.71028    -2.64237
  Local    2297.06210  2219.38709  2296.38185   389.43530   621.47049   110.97134
  n-local -2688.24713 -2688.24713 -2688.24713     0.00000     0.00000     0.00000
  augment  1410.19250  1410.19250  1410.19250     0.00000     0.00000     0.00000
  Kinetic 10521.17314 10523.68482 10529.83580    -9.34043    -5.50469     2.13092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.48510   -12.90663    -5.75124    -7.85169     3.95782     8.17096
  in kB      -6.73782    -9.16833    -4.08544    -5.57751     2.81147     5.80431
  external pressure =       -6.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     11.96 kB
  Total+kin.    15.515       7.350      13.020      -5.713       1.192       7.627


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.96204369 eV

  energy  without entropy=    -1428.86513087  energy(sigma->0) =    -1428.92973941
 
 d Force =-0.2029539E+00[-0.336E+00,-0.697E-01]  d Energy =-0.2028498E+00-0.104E-03
 d Force = 0.1552529E+02[ 0.134E+02, 0.176E+02]  d Ewald  = 0.1552650E+02-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.962044  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.563356 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5320: real time    0.5898
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4622.34       4583.81

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3838: real time   15.5929


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0574
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7208: real time    3.7212
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8485: real time    3.8689

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2076570E+00  (-0.5298139E-02)
 number of electron     896.0000227 magnetization 
 augmentation part      199.9521976 magnetization 

  free energy =  -0.142875435285E+04  energy without entropy=  -0.142865894347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0616
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6491: real time    3.6494
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7792: real time    3.8066

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8723136E-02  (-0.9367417E-02)
 number of electron     896.0000227 magnetization 
 augmentation part      199.9501749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2480  2.0353  1.8132  1.8132  1.7234  1.4973  1.4973  1.3040  1.3040  0.9961
  0.9961  0.8378  0.8378  0.8451  0.6790  0.6790  0.6102  0.6102  0.5924  0.5924
  0.4519  0.4519  0.3453  0.3453  0.5056  0.5056  0.4829  0.4829  0.3743  0.3743
  0.4234  0.4234  0.2993  0.2993  0.3123  0.3531  0.3531  0.3626

  free energy =  -0.142876307599E+04  energy without entropy=  -0.142866786042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0599
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4009: real time    3.4013
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5398: real time    3.5572

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3678603E-03  (-0.5366101E-03)
 number of electron     896.0000227 magnetization 
 augmentation part      199.9514016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2473  2.0589  1.8652  1.8652  1.5211  1.5211  1.5481  1.3992  1.3992  1.2840
  0.8621  0.8621  0.8566  0.6586  0.6586  0.7565  0.7450  0.4559  0.4559  0.5795
  0.5795  0.3568  0.3568  0.3641  0.3641  0.4847  0.4847  0.4471  0.4471  0.5193
  0.5193  0.4889  0.2982  0.2982  0.4055  0.3412  0.3412  0.3272  0.3578

  free energy =  -0.142876344385E+04  energy without entropy=  -0.142866810008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0855
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3330: real time    2.3333
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4037: real time    2.4465

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2744185E-04  (-0.6487485E-04)
 number of electron     896.0000227 magnetization 
 augmentation part      199.9514016 magnetization 

  free energy =  -0.142876347129E+04  energy without entropy=  -0.142866822716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.10359-17140.80002-17150.72659  -226.25087  -293.05606   -49.34244
  Hartree  2571.91830  2591.76973  2593.57136  -174.66013  -309.27291   -81.27906
  E(xc)   -3995.81273 -3998.61425 -3996.08185     3.27483    -0.99985    -2.75631
  Local    2309.10690  2264.25507  2271.28299   399.72496   613.46713   138.62682
  n-local -2688.09467 -2688.09467 -2688.09467     0.00000     0.00000     0.00000
  augment  1410.29447  1410.29447  1410.29447     0.00000     0.00000     0.00000
  Kinetic 10522.10907 10523.87795 10530.50469    -9.88949    -5.50854     2.55741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.21372   -12.94321    -4.88108    -7.80071     4.62977     7.80643
  in kB      -5.83468    -9.19432    -3.46731    -5.54130     3.28879     5.54536
  external pressure =       -6.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     12.46 kB
  Total+kin.    16.221       7.196      13.968      -5.754       1.573       7.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.76347129 eV

  energy  without entropy=    -1428.66822716  energy(sigma->0) =    -1428.73172325
 
 d Force =-0.1987129E+00[-0.333E+00,-0.641E-01]  d Energy =-0.1985724E+00-0.141E-03
 d Force = 0.1532265E+02[ 0.132E+02, 0.175E+02]  d Ewald  = 0.1532389E+02-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.763471  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.364784 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5362: real time    0.5879
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4623.19       4582.41

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5254: real time   15.7440


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0594
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7325: real time    3.7328
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.8816

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2058331E+00  (-0.5723872E-02)
 number of electron     896.0000296 magnetization 
 augmentation part      199.9612504 magnetization 

  free energy =  -0.142855761076E+04  energy without entropy=  -0.142846329711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0601
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6423: real time    3.6425
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7783: real time    3.7963

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9796179E-02  (-0.1047647E-01)
 number of electron     896.0000296 magnetization 
 augmentation part      199.9583412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.3353  2.0701  1.7939  1.7939  1.5529  1.4338  1.4338  1.1557  1.0221  1.0221
  0.8130  0.8130  0.7925  0.6125  0.6125  0.7159  0.7159  0.5192  0.5192  0.6021
  0.3959  0.3959  0.4500  0.4500  0.3907  0.3907  0.4455  0.4455  0.2755  0.3032
  0.3032  0.3080  0.3846  0.3846  0.3716  0.3716

  free energy =  -0.142856740694E+04  energy without entropy=  -0.142847373028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0607
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4271: real time    3.4275
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5657: real time    3.5833

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3886501E-03  (-0.6141029E-03)
 number of electron     896.0000296 magnetization 
 augmentation part      199.9594032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.3492  2.1064  1.8024  1.8024  1.5479  1.4287  1.4287  1.1788  1.0381  1.0381
  0.8210  0.8210  0.7657  0.7657  0.7883  0.5980  0.5980  0.5163  0.5163  0.5943
  0.3970  0.3970  0.4554  0.4554  0.3743  0.3743  0.4668  0.2854  0.2854  0.4109
  0.4109  0.3397  0.3397  0.3135  0.3710  0.3710  0.3903

  free energy =  -0.142856779559E+04  energy without entropy=  -0.142847363210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0637
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3459: real time    2.3461
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4168: real time    2.4370

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4366222E-04  (-0.7106164E-04)
 number of electron     896.0000296 magnetization 
 augmentation part      199.9594032 magnetization 

  free energy =  -0.142856783925E+04  energy without entropy=  -0.142847374536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5615: real time    0.5619
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.70933-17166.09264-17133.82227  -231.10471  -287.36389   -68.09507
  Hartree  2565.71530  2573.18515  2602.56605  -178.43836  -305.96196   -92.62599
  E(xc)   -3996.01708 -3998.69992 -3996.55921     3.22185    -1.26741    -2.87407
  Local    2322.15898  2307.86647  2245.72674   408.88408   605.43068   168.06003
  n-local -2687.98470 -2687.98470 -2687.98470     0.00000     0.00000     0.00000
  augment  1410.36978  1410.36978  1410.36978     0.00000     0.00000     0.00000
  Kinetic 10523.06688 10524.05619 10531.22218   -10.32542    -5.53383     2.99622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.03165   -12.93114    -4.11290    -7.76256     5.30358     7.46113
  in kB      -4.99499    -9.18574    -2.92163    -5.51420     3.76744     5.30007
  external pressure =       -5.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     12.93 kB
  Total+kin.    16.863       7.063      14.855      -5.788       1.975       7.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.56783925 eV

  energy  without entropy=    -1428.47374536  energy(sigma->0) =    -1428.53647462
 
 d Force =-0.1956456E+00[-0.331E+00,-0.603E-01]  d Energy =-0.1956320E+00-0.136E-04
 d Force = 0.1499303E+02[ 0.128E+02, 0.171E+02]  d Ewald  = 0.1499424E+02-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.567839  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.169152 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5290: real time    0.5788
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4627.12       4574.67

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5671: real time   15.7521


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0578
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7505: real time    3.7509
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8772: real time    3.8986

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2024202E+00  (-0.5489066E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.9692664 magnetization 

  free energy =  -0.142836537542E+04  energy without entropy=  -0.142827237662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0623
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6394: real time    3.6398
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.7983

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9066060E-02  (-0.9784782E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.9679178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.3347  2.1459  1.7715  1.7715  1.4810  1.4810  1.3974  1.3974  1.1235  1.1235
  0.8295  0.8295  0.7375  0.7375  0.8460  0.7570  0.7570  0.5825  0.5825  0.5955
  0.4910  0.4910  0.3927  0.3927  0.3759  0.3759  0.4573  0.4573  0.4728  0.2793
  0.2793  0.3627  0.3627  0.3873  0.3873  0.3205  0.3840  0.3530  0.3530

  free energy =  -0.142837444148E+04  energy without entropy=  -0.142828122762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0616
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.4628: real time    3.4631
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5930: real time    3.6205

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4053361E-03  (-0.5497440E-03)
 number of electron     896.0000288 magnetization 
 augmentation part      199.9683922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.3534  2.0677  1.8479  1.6693  1.6693  1.3673  1.3673  1.0797  1.0797  0.9734
  0.9734  0.6890  0.6890  0.7796  0.7796  0.6388  0.6388  0.5399  0.5399  0.4058
  0.4058  0.3881  0.3881  0.2842  0.2842  0.4384  0.4384  0.2757  0.3685  0.3685
  0.3067  0.4082  0.3614  0.3614  0.3680

  free energy =  -0.142837484682E+04  energy without entropy=  -0.142828178339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0600
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2541: real time    2.2543
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3248: real time    2.3424

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2857048E-04  (-0.6322029E-04)
 number of electron     896.0000288 magnetization 
 augmentation part      199.9683922 magnetization 

  free energy =  -0.142837487539E+04  energy without entropy=  -0.142828184615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5672: real time    0.5676
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.92788-17190.27198-17116.98358  -235.49575  -281.84040   -87.58933
  Hartree  2559.25217  2555.32588  2611.35312  -181.65877  -302.53669  -104.51332
  E(xc)   -3996.21314 -3998.76890 -3997.02968     3.16203    -1.51213    -2.99235
  Local    2336.08223  2349.80442  2220.43368   416.89046   597.43841   198.82169
  n-local -2687.94237 -2687.94237 -2687.94237     0.00000     0.00000     0.00000
  augment  1410.43562  1410.43562  1410.43562     0.00000     0.00000     0.00000
  Kinetic 10524.06479 10524.25839 10531.99244   -10.63333    -5.57951     3.42985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.88006   -12.79041    -3.37225    -7.73536     5.96968     7.15655
  in kB      -4.17695    -9.08577    -2.39551    -5.49488     4.24061     5.08371
  external pressure =       -5.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     13.41 kB
  Total+kin.    17.485       7.012      15.731      -5.813       2.389       6.781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.37487539 eV

  energy  without entropy=    -1428.28184615  energy(sigma->0) =    -1428.34386564
 
 d Force =-0.1928354E+00[-0.329E+00,-0.564E-01]  d Energy =-0.1929639E+00 0.128E-03
 d Force = 0.1455822E+02[ 0.124E+02, 0.167E+02]  d Ewald  = 0.1455936E+02-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.374875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.976188 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5345: real time    0.5902
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4624.17       4573.83

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5259: real time   15.7315


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0615
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7869: real time    3.7872
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9130: real time    3.9381

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1996190E+00  (-0.5658736E-02)
 number of electron     896.0000215 magnetization 
 augmentation part      199.9780965 magnetization 

  free energy =  -0.142817522782E+04  energy without entropy=  -0.142808391665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0621
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6557: real time    3.6560
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    3.8128

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9602708E-02  (-0.1029794E-01)
 number of electron     896.0000215 magnetization 
 augmentation part      199.9783925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.3549  2.0903  2.0035  1.7257  1.7257  1.3578  1.3578  1.0656  0.9757  0.9757
  0.8275  0.8275  0.9340  0.9340  0.7012  0.7012  0.7110  0.5534  0.5534  0.3977
  0.3977  0.5227  0.5227  0.4066  0.4066  0.3106  0.3106  0.2944  0.2944  0.3683
  0.3683  0.4042  0.4042  0.3922  0.3922  0.3265  0.3508

  free energy =  -0.142818483053E+04  energy without entropy=  -0.142809381623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0622
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4940: real time    3.4944
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6314: real time    3.6511

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4563376E-03  (-0.5667463E-03)
 number of electron     896.0000215 magnetization 
 augmentation part      199.9776366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.3500  1.9968  1.9968  1.9959  1.4924  1.3754  1.3754  1.0954  0.9845  0.9845
  0.9309  0.9309  0.8620  0.8620  0.7918  0.7918  0.7298  0.5819  0.5819  0.5305
  0.5305  0.4036  0.4036  0.3871  0.3871  0.4247  0.4247  0.2925  0.2925  0.3154
  0.3154  0.3983  0.3983  0.3668  0.3668  0.3100  0.3675  0.3593

  free energy =  -0.142818528687E+04  energy without entropy=  -0.142809414409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2194: real time    2.2197
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2817: real time    2.3079

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3202487E-04  (-0.5978380E-04)
 number of electron     896.0000215 magnetization 
 augmentation part      199.9776366 magnetization 

  free energy =  -0.142818531890E+04  energy without entropy=  -0.142809427857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5645: real time    0.5649
    STRESS:  cpu time    0.2064: real time    0.2064
    FORCOR:  cpu time    0.0664: real time    0.0664
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.70315-17213.16931-17100.35695  -239.42475  -276.65127  -107.63730
  Hartree  2553.03253  2538.27529  2620.20940  -184.41606  -299.31944  -117.11204
  E(xc)   -3996.39369 -3998.82343 -3997.48643     3.09484    -1.73224    -3.10749
  Local    2350.40166  2389.90675  2195.37538   423.83177   589.93775   230.92150
  n-local -2687.94188 -2687.94188 -2687.94188     0.00000     0.00000     0.00000
  augment  1410.51860  1410.51860  1410.51860     0.00000     0.00000     0.00000
  Kinetic 10525.06781 10524.46057 10532.74651   -10.81182    -5.65310     3.84491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.64961   -12.40489    -2.56685    -7.72601     6.58169     6.90958
  in kB      -3.30289    -8.81192    -1.82338    -5.48823     4.67536     4.90827
  external pressure =       -4.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     13.98 kB
  Total+kin.    18.167       7.128      16.656      -5.834       2.781       6.536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.18531890 eV

  energy  without entropy=    -1428.09427857  energy(sigma->0) =    -1428.15497212
 
 d Force =-0.1895391E+00[-0.327E+00,-0.525E-01]  d Energy =-0.1895565E+00 0.174E-04
 d Force = 0.1404527E+02[ 0.119E+02, 0.162E+02]  d Ewald  = 0.1404628E+02-0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.185319  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.786631 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5349: real time    0.5885
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4622.20       4570.88

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5768: real time   15.7914


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0585
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7832: real time    3.7835
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9100: real time    3.9317

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1948688E+00  (-0.5846892E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9872388 magnetization 

  free energy =  -0.142799041809E+04  energy without entropy=  -0.142790292351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0616
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6421: real time    3.6424
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7782: real time    3.7977

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9936429E-02  (-0.1064143E-01)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9855298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2533  1.9543  1.9543  1.7723  1.3322  1.3322  1.2376  1.2376  1.0761  1.0063
  1.0063  0.7343  0.7343  0.6187  0.6187  0.6389  0.6389  0.6557  0.5227  0.5227
  0.5866  0.4344  0.4344  0.4832  0.4157  0.4157  0.3219  0.3219  0.3462  0.3462
  0.3013  0.3326  0.3326  0.3819  0.3438

  free energy =  -0.142800035451E+04  energy without entropy=  -0.142791321000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0615
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4397: real time    3.4400
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5776: real time    3.5971

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4421019E-03  (-0.6154592E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9863470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2538  1.9675  1.9675  1.8173  1.3847  1.3847  1.2393  1.2393  1.0289  1.0289
  1.0830  0.7326  0.7326  0.6936  0.6936  0.6160  0.6160  0.6628  0.5398  0.5398
  0.5617  0.4573  0.4573  0.4813  0.4105  0.4105  0.3228  0.3228  0.3473  0.3473
  0.3012  0.3338  0.3338  0.3439  0.3950  0.3950

  free energy =  -0.142800079662E+04  energy without entropy=  -0.142791338062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0592
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3233: real time    2.3235
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3857: real time    2.4104

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3680778E-04  (-0.7556933E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9863470 magnetization 

  free energy =  -0.142800083342E+04  energy without entropy=  -0.142791359157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0583
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.6038: real time    0.6039
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.97941-17234.65268-17084.08132  -242.90442  -271.94924  -128.04525
  Hartree  2546.57891  2522.24552  2628.49442  -186.73885  -296.03719  -130.04233
  E(xc)   -3996.56300 -3998.86879 -3997.92674     3.02394    -1.92792    -3.22076
  Local    2365.37261  2427.67440  2171.19158   429.80156   582.82050   263.77316
  n-local -2687.98890 -2687.98890 -2687.98890     0.00000     0.00000     0.00000
  augment  1410.59302  1410.59302  1410.59302     0.00000     0.00000     0.00000
  Kinetic 10526.13118 10524.65519 10533.46128   -10.87505    -5.74403     4.21973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.48708   -11.97372    -1.88813    -7.69282     7.16213     6.68455
  in kB      -2.47708    -8.50563    -1.34125    -5.46466     5.08768     4.74842
  external pressure =       -4.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     14.52 kB
  Total+kin.    18.806       7.271      17.490      -5.820       3.166       6.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.00083342 eV

  energy  without entropy=    -1427.91359157  energy(sigma->0) =    -1427.97175281
 
 d Force =-0.1847525E+00[-0.323E+00,-0.470E-01]  d Energy =-0.1844855E+00-0.267E-03
 d Force = 0.1348304E+02[ 0.113E+02, 0.157E+02]  d Ewald  = 0.1348388E+02-0.838E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.000833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.602146 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5356: real time    0.5856
    FEWALD:  cpu time    0.0095: real time    0.0097

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4626.14       4576.08

    ORTHCH:  cpu time    0.3060: real time    0.3060
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6885: real time   15.8832


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0643
    SETDIJ:  cpu time    0.0315: real time    0.0316
     EDDAV:  cpu time    4.1526: real time    4.1529
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    4.2912: real time    4.3136

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1870761E+00  (-0.5713942E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.9948384 magnetization 

  free energy =  -0.142781372053E+04  energy without entropy=  -0.142773228686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0623
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6464: real time    3.6468
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8031

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9956801E-02  (-0.1079548E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.9943911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2581  2.1387  2.0083  1.8351  1.4277  1.4277  1.2857  1.2857  1.1451  1.1451
  1.0481  0.6919  0.6919  0.8371  0.8371  0.6774  0.6774  0.5797  0.5797  0.5092
  0.5092  0.5854  0.5854  0.4732  0.4732  0.4121  0.4121  0.2776  0.3240  0.3240
  0.3297  0.3297  0.3535  0.3535  0.3604  0.3604  0.3858  0.3858

  free energy =  -0.142782367733E+04  energy without entropy=  -0.142774204960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0582
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3568: real time    3.3572
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4856: real time    3.5107

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4414428E-03  (-0.6111196E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.9939895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.3465  2.2171  1.9943  1.8424  1.4419  1.4419  1.2929  1.2929  1.1993  1.1993
  1.0380  0.9015  0.9015  0.6567  0.6567  0.6823  0.6823  0.5940  0.5940  0.5901
  0.5901  0.4975  0.4975  0.4807  0.4807  0.4681  0.4077  0.4077  0.3284  0.3284
  0.3134  0.3134  0.4097  0.3675  0.3675  0.3468  0.3468  0.3444  0.3576

  free energy =  -0.142782411877E+04  energy without entropy=  -0.142774277858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0626
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2993: real time    2.2996
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3718: real time    2.3904

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4486309E-04  (-0.7379586E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.9939895 magnetization 

  free energy =  -0.142782416363E+04  energy without entropy=  -0.142774283316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5539: real time    0.5542
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.69986-17254.62579-17068.29245  -245.95883  -267.86801  -148.61508
  Hartree  2540.16106  2506.61134  2637.05101  -188.44183  -293.14125  -143.12662
  E(xc)   -3996.72509 -3998.91992 -3998.35524     2.95400    -2.09240    -3.33194
  Local    2380.64164  2463.67948  2147.15734   434.65750   576.68419   296.98884
  n-local -2688.07189 -2688.07189 -2688.07189     0.00000     0.00000     0.00000
  augment  1410.60057  1410.60057  1410.60057     0.00000     0.00000     0.00000
  Kinetic 10527.16402 10524.83390 10534.08197   -10.84324    -5.87009     4.57492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.56103   -11.52378    -1.46015    -7.63239     7.71244     6.49012
  in kB      -1.81925    -8.18601    -1.03723    -5.42173     5.47859     4.61031
  external pressure =       -3.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     14.95 kB
  Total+kin.    19.286       7.426      18.142      -5.772       3.542       6.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.82416363 eV

  energy  without entropy=    -1427.74283316  energy(sigma->0) =    -1427.79705348
 
 d Force =-0.1769994E+00[-0.315E+00,-0.393E-01]  d Energy =-0.1766698E+00-0.330E-03
 d Force = 0.1290444E+02[ 0.107E+02, 0.151E+02]  d Ewald  = 0.1290505E+02-0.603E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.824164  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.425476 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5275: real time    0.5782
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4625.02       4575.80

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.8622: real time   16.0598


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0556
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7758: real time    3.7762
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9026: real time    3.9216

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1751497E+00  (-0.5548403E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      200.0028460 magnetization 

  free energy =  -0.142764896903E+04  energy without entropy=  -0.142757496068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6151: real time    3.6154
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7517: real time    3.7713

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9582117E-02  (-0.1037626E-01)
 number of electron     896.0000128 magnetization 
 augmentation part      200.0028556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.2994  2.2994  1.9942  1.5427  1.5427  1.4210  1.4210  1.1995  1.1995  1.1502
  1.1502  0.5976  0.5976  0.7183  0.7183  0.6088  0.6088  0.5140  0.5140  0.4901
  0.4901  0.5805  0.5550  0.3618  0.3618  0.2821  0.3118  0.3118  0.4026  0.4026
  0.3531  0.3531  0.3806  0.3806  0.3378  0.4185

  free energy =  -0.142765855115E+04  energy without entropy=  -0.142758473385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0698
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4706: real time    3.4709
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6156: real time    3.6363

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4415595E-03  (-0.6372868E-03)
 number of electron     896.0000128 magnetization 
 augmentation part      200.0029842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.3001  2.3001  1.9970  1.5445  1.5445  1.4388  1.4388  1.2087  1.2087  1.1441
  1.1441  0.6129  0.6129  0.6520  0.6520  0.7031  0.7031  0.5834  0.5834  0.6093
  0.5538  0.4566  0.4566  0.4218  0.4218  0.3629  0.3629  0.2786  0.2938  0.3131
  0.3131  0.3410  0.3410  0.3858  0.3858  0.4031  0.3622

  free energy =  -0.142765899271E+04  energy without entropy=  -0.142758524464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0599
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.3383: real time    2.3385
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4098: real time    2.4270

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2788473E-04  (-0.7402504E-04)
 number of electron     896.0000128 magnetization 
 augmentation part      200.0029842 magnetization 

  free energy =  -0.142765902060E+04  energy without entropy=  -0.142758539419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5618: real time    0.5619
    STRESS:  cpu time    0.1972: real time    0.1973
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.80761-17273.02965-17053.12057  -248.62295  -264.51808  -169.15120
  Hartree  2533.60072  2492.33675  2644.72932  -189.80314  -290.61125  -156.50478
  E(xc)   -3996.86341 -3998.96403 -3998.75723     2.87801    -2.23487    -3.44155
  Local    2396.40981  2496.85628  2124.68190   438.70531   571.55500   330.53523
  n-local -2688.21241 -2688.21241 -2688.21241     0.00000     0.00000     0.00000
  augment  1410.58597  1410.58597  1410.58597     0.00000     0.00000     0.00000
  Kinetic 10528.20623 10525.02532 10534.64278   -10.70558    -6.01087     4.90844
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.71218   -11.03325    -1.08172    -7.54836     8.17992     6.34613
  in kB      -1.21626    -7.83756    -0.76841    -5.36204     5.81067     4.50802
  external pressure =       -3.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     15.36 kB
  Total+kin.    19.719       7.612      18.750      -5.694       3.871       5.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.65902060 eV

  energy  without entropy=    -1427.58539419  energy(sigma->0) =    -1427.63447846
 
 d Force =-0.1652563E+00[-0.303E+00,-0.274E-01]  d Energy =-0.1651430E+00-0.113E-03
 d Force = 0.1233966E+02[ 0.102E+02, 0.145E+02]  d Ewald  = 0.1234002E+02-0.361E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.659021  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.260333 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5299: real time    0.5788
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4620.09       4574.53

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6278: real time   15.8079


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0568
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7666: real time    3.7669
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8907: real time    3.9129

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1601685E+00  (-0.5718827E-02)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0089330 magnetization 

  free energy =  -0.142749882424E+04  energy without entropy=  -0.142743403975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6464: real time    3.6469
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7797: real time    3.8053

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1025160E-01  (-0.1106447E-01)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0090608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.3018  2.3018  2.0252  1.5145  1.5145  1.4567  1.4567  1.2408  1.2408  1.1870
  1.1870  0.9410  0.9410  0.5499  0.5499  0.5984  0.5984  0.6752  0.6752  0.5519
  0.5519  0.4737  0.4737  0.2127  0.5348  0.5259  0.3675  0.3675  0.2877  0.3056
  0.3056  0.3506  0.3506  0.4172  0.4172  0.3891  0.3891  0.3641  0.3534

  free energy =  -0.142750907584E+04  energy without entropy=  -0.142744454408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0602
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4354: real time    3.4358
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5738: real time    3.5923

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4263877E-03  (-0.6382275E-03)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0101551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.3125  2.3125  2.0361  1.6974  1.4039  1.4039  1.3016  1.3016  0.9872  0.9872
  0.8840  0.7670  0.7670  0.5482  0.5482  0.5424  0.5424  0.6042  0.6042  0.5818
  0.4892  0.4892  0.3882  0.3882  0.2678  0.2678  0.3342  0.3342  0.4298  0.4298
  0.2889  0.3170  0.3713  0.3713  0.4145

  free energy =  -0.142750950223E+04  energy without entropy=  -0.142744477340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0611
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3076: real time    2.3078
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3789: real time    2.3971

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3650451E-04  (-0.7503529E-04)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0101551 magnetization 

  free energy =  -0.142750953873E+04  energy without entropy=  -0.142744471941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5596: real time    0.5600
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.24582-17289.83433-17038.69502  -250.94296  -261.98381  -189.46424
  Hartree  2527.52270  2479.07692  2652.20980  -190.90058  -288.38991  -169.82960
  E(xc)   -3996.96754 -3998.99219 -3999.12004     2.80246    -2.35699    -3.55323
  Local    2411.98668  2527.59283  2103.21431   442.09574   567.47400   363.84936
  n-local -2688.41341 -2688.41341 -2688.41341     0.00000     0.00000     0.00000
  augment  1410.57614  1410.57614  1410.57614     0.00000     0.00000     0.00000
  Kinetic 10529.24115 10525.17445 10535.11969   -10.48379    -6.13094     5.22211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.93158   -10.45107    -0.74001    -7.42913     8.61234     6.22440
  in kB      -0.66175    -7.42400    -0.52567    -5.27734     6.11785     4.42156
  external pressure =       -2.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     15.77 kB
  Total+kin.    20.113       7.869      19.321      -5.581       4.183       5.667


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.50953873 eV

  energy  without entropy=    -1427.44471941  energy(sigma->0) =    -1427.48793229
 
 d Force =-0.1493093E+00[-0.287E+00,-0.112E-01]  d Energy =-0.1494819E+00 0.173E-03
 d Force = 0.1181715E+02[ 0.966E+01, 0.140E+02]  d Ewald  = 0.1181727E+02-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.509539  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.110851 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5338: real time    0.5852
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4621.36       4576.36

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5749: real time   15.7653


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0592
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8221: real time    3.8225
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9489: real time    3.9722

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1389706E+00  (-0.5464234E-02)
 number of electron     896.0000235 magnetization 
 augmentation part      200.0174638 magnetization 

  free energy =  -0.142737053160E+04  energy without entropy=  -0.142731373722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0623
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6094: real time    3.6098
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7484: real time    3.7673

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1023536E-01  (-0.1092060E-01)
 number of electron     896.0000235 magnetization 
 augmentation part      200.0193286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.3319  2.3319  2.0475  1.8223  1.4131  1.4131  1.3279  1.3279  1.1323  1.1323
  0.7772  0.7772  0.8645  0.7058  0.7058  0.7216  0.6050  0.6050  0.5192  0.5192
  0.5089  0.5089  0.5177  0.2585  0.2585  0.3992  0.3992  0.4887  0.3261  0.3261
  0.4564  0.3152  0.3393  0.3732  0.3732  0.3667  0.4249

  free energy =  -0.142738076696E+04  energy without entropy=  -0.142732407989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0597
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.4538: real time    3.4542
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5918: real time    3.6089

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4827599E-03  (-0.6357747E-03)
 number of electron     896.0000235 magnetization 
 augmentation part      200.0176982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.3378  2.3378  2.0485  1.9113  1.3973  1.3973  1.3300  1.3300  1.1297  1.1297
  0.8643  0.7972  0.7972  0.7474  0.7474  0.5865  0.5865  0.5341  0.5341  0.6075
  0.6075  0.5149  0.5149  0.5215  0.5215  0.2592  0.2592  0.3993  0.3993  0.3341
  0.3341  0.3292  0.3292  0.3428  0.3516  0.4323  0.4158  0.3919

  free energy =  -0.142738124972E+04  energy without entropy=  -0.142732459002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0652
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2655: real time    2.2657
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3378: real time    2.3595

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4497422E-04  (-0.7037271E-04)
 number of electron     896.0000235 magnetization 
 augmentation part      200.0176982 magnetization 

  free energy =  -0.142738129469E+04  energy without entropy=  -0.142732465265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5718: real time    0.5721
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.95461-17305.03636-17025.14394  -252.97575  -260.32313  -209.37364
  Hartree  2521.24120  2466.89133  2658.93968  -191.81038  -286.35990  -183.17917
  E(xc)   -3997.03723 -3999.01266 -3999.44329     2.72457    -2.45866    -3.66096
  Local    2427.98940  2555.70910  2083.43121   444.96201   564.34225   396.85487
  n-local -2688.62311 -2688.62311 -2688.62311     0.00000     0.00000     0.00000
  augment  1410.55674  1410.55674  1410.55674     0.00000     0.00000     0.00000
  Kinetic 10530.19476 10525.26243 10535.46624   -10.18126    -6.24514     5.49195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.26433    -9.88401    -0.44795    -7.28082     8.95542     6.13305
  in kB      -0.18777    -7.02119    -0.31821    -5.17199     6.36155     4.35666
  external pressure =       -2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     16.13 kB
  Total+kin.    20.435       8.124      19.841      -5.440       4.438       5.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.38129469 eV

  energy  without entropy=    -1427.32465265  energy(sigma->0) =    -1427.36241401
 
 d Force =-0.1282262E+00[-0.266E+00, 0.953E-02]  d Energy =-0.1282440E+00 0.179E-04
 d Force = 0.1135959E+02[ 0.922E+01, 0.135E+02]  d Ewald  = 0.1135947E+02 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.381295  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.982607 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5414: real time    0.6312
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4622.48       4580.30

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5943: real time   15.8614


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0721
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7849: real time    3.7852
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9148: real time    3.9462

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1110721E+00  (-0.5510991E-02)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0244912 magnetization 

  free energy =  -0.142727017765E+04  energy without entropy=  -0.142722030834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0721
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6194: real time    3.6198
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7512: real time    3.7867

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1028950E-01  (-0.1108280E-01)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0248919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2896  2.1319  2.0497  1.9325  1.4041  1.4041  1.2359  1.2359  1.1469  0.8611
  0.8611  0.6469  0.6469  0.7025  0.7025  0.6243  0.6243  0.4878  0.4878  0.5132
  0.5132  0.4269  0.4269  0.4755  0.4755  0.2713  0.2945  0.2945  0.3099  0.3394
  0.3394  0.3538  0.3788  0.3788  0.4210

  free energy =  -0.142728046715E+04  energy without entropy=  -0.142723046241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4146: real time    3.4149
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5445: real time    3.5790

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5203624E-03  (-0.6487668E-03)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0252107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.1529  2.1529  2.1224  1.9697  1.3979  1.3979  1.3006  1.3006  1.1002  0.8666
  0.8666  0.8146  0.8146  0.6496  0.6496  0.6051  0.6051  0.4744  0.4744  0.5126
  0.5126  0.4429  0.4429  0.4699  0.4699  0.2711  0.3437  0.3437  0.3100  0.3100
  0.3914  0.3914  0.3895  0.3895  0.3530  0.2950

  free energy =  -0.142728098751E+04  energy without entropy=  -0.142723113268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0683
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3731: real time    2.3734
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4377: real time    2.4699

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4598184E-04  (-0.7632023E-04)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0252107 magnetization 

  free energy =  -0.142728103349E+04  energy without entropy=  -0.142723101400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.87503-17318.65268-17012.59446  -254.78457  -259.56523  -228.71340
  Hartree  2515.32579  2455.79761  2664.99193  -192.39667  -284.91327  -196.21033
  E(xc)   -3997.06937 -3999.01728 -3999.71830     2.64680    -2.53879    -3.76853
  Local    2443.71278  2581.20005  2065.38612   447.23661   562.62143   429.02990
  n-local -2688.86340 -2688.86340 -2688.86340     0.00000     0.00000     0.00000
  augment  1410.52942  1410.52942  1410.52942     0.00000     0.00000     0.00000
  Kinetic 10531.04232 10525.28772 10535.67527    -9.79789    -6.32936     5.71693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.17103    -9.35003    -0.22490    -7.09573     9.27479     6.05458
  in kB       0.12150    -6.64187    -0.15976    -5.04051     6.58843     4.30092
  external pressure =       -2.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     16.42 kB
  Total+kin.    20.602       8.369      20.295      -5.271       4.681       5.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.28103349 eV

  energy  without entropy=    -1427.23101400  energy(sigma->0) =    -1427.26436033
 
 d Force =-0.1003447E+00[-0.237E+00, 0.363E-01]  d Energy =-0.1002612E+00-0.835E-04
 d Force = 0.1098794E+02[ 0.887E+01, 0.131E+02]  d Ewald  = 0.1098759E+02 0.348E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.281033  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.882346 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5394: real time    0.5941
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4623.05       4580.72

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6205: real time   15.8912


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0691
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7577: real time    3.7580
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9178

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7429301E-01  (-0.4270389E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      200.0302711 magnetization 

  free energy =  -0.142720669450E+04  energy without entropy=  -0.142716061786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0707
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6528: real time    3.6531
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    3.8202

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8709126E-02  (-0.9434600E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      200.0288374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.2334  2.1462  2.0624  1.9804  1.4113  1.4113  1.3023  1.3023  1.0937  1.0299
  1.0299  0.8508  0.8508  0.6628  0.6628  0.6636  0.6636  0.4806  0.4806  0.5611
  0.5611  0.5000  0.5000  0.4103  0.4103  0.2952  0.2952  0.2700  0.3062  0.3062
  0.4292  0.4292  0.4611  0.4611  0.3540  0.3895  0.3895  0.3936

  free energy =  -0.142721540362E+04  energy without entropy=  -0.142716954664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0664
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.2893: real time    3.2897
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4205: real time    3.4512

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3796612E-03  (-0.5080845E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      200.0297954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.2200  2.1018  2.1018  1.9775  1.3975  1.3975  1.3535  1.3535  1.1286  1.1286
  1.0888  0.8242  0.8242  0.6755  0.6755  0.8053  0.8053  0.4783  0.4783  0.5367
  0.5367  0.4920  0.4920  0.5015  0.5015  0.4196  0.4196  0.2952  0.2952  0.2767
  0.4363  0.4363  0.3164  0.3164  0.3702  0.3702  0.3915  0.3629  0.3629

  free energy =  -0.142721578329E+04  energy without entropy=  -0.142716990688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2324: real time    2.2326
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3054: real time    2.3286

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4559466E-04  (-0.6757782E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      200.0297954 magnetization 

  free energy =  -0.142721582888E+04  energy without entropy=  -0.142717004562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0632: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.94563-17330.71270-17001.17297  -256.43655  -259.71554  -247.33418
  Hartree  2509.18977  2445.91910  2670.29170  -192.98919  -283.93085  -208.97334
  E(xc)   -3997.06247 -3999.00572 -3999.94505     2.57092    -2.60175    -3.87286
  Local    2459.66628  2603.86265  2049.21841   449.34821   562.18736   460.27040
  n-local -2689.14101 -2689.14101 -2689.14101     0.00000     0.00000     0.00000
  augment  1410.46990  1410.46990  1410.46990     0.00000     0.00000     0.00000
  Kinetic 10531.76430 10525.24205 10535.76967    -9.35607    -6.36383     5.88251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.30966    -8.99720    -0.14084    -6.86269     9.57540     5.97254
  in kB       0.21997    -6.39123    -0.10005    -4.87497     6.80196     4.24264
  external pressure =       -2.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     16.57 kB
  Total+kin.    20.567       8.503      20.629      -5.069       4.914       5.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.21582888 eV

  energy  without entropy=    -1427.17004562  energy(sigma->0) =    -1427.20056779
 
 d Force =-0.6515018E-01[-0.201E+00, 0.704E-01]  d Energy =-0.6520461E-01 0.544E-04
 d Force = 0.1070983E+02[ 0.861E+01, 0.128E+02]  d Ewald  = 0.1070931E+02 0.517E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.215829  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.817141 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5386: real time    0.5878
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4624.17       4583.39

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3663: real time   15.6083


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0663
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7390: real time    3.7393
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8709: real time    3.8968

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3082724E-01  (-0.3923391E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      200.0331510 magnetization 

  free energy =  -0.142718495604E+04  energy without entropy=  -0.142714036563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0718
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6364: real time    3.6368
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.8027

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7754527E-02  (-0.8450385E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      200.0323565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.2243  2.2243  1.8322  1.5205  1.5205  1.5357  1.5357  1.2211  1.1802  1.1802
  0.8022  0.8022  0.7452  0.7452  0.6521  0.6521  0.5731  0.5731  0.5480  0.5480
  0.4809  0.4809  0.2544  0.2544  0.3276  0.3276  0.3575  0.3575  0.4224  0.4224
  0.4034  0.4034  0.4691  0.4691  0.4380  0.3456

  free energy =  -0.142719271057E+04  energy without entropy=  -0.142714822790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4609: real time    3.4612
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5904: real time    3.6232

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3103282E-03  (-0.5197898E-03)
 number of electron     895.9999919 magnetization 
 augmentation part      200.0331462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2091  2.2091  1.8149  1.6417  1.6417  1.5319  1.3314  1.3314  1.1870  1.1870
  0.8115  0.8115  0.7692  0.7692  0.5712  0.5712  0.6487  0.6487  0.5595  0.5595
  0.4606  0.4606  0.4480  0.4480  0.5083  0.2544  0.2544  0.4211  0.4211  0.4285
  0.3982  0.3982  0.3249  0.3249  0.3632  0.3632  0.3367

  free energy =  -0.142719302090E+04  energy without entropy=  -0.142714847760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0705
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1760: real time    2.1762
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2413: real time    2.2749

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3271126E-04  (-0.5901479E-04)
 number of electron     895.9999919 magnetization 
 augmentation part      200.0331462 magnetization 

  free energy =  -0.142719305361E+04  energy without entropy=  -0.142714856302E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.10364-17341.24769-16991.00465  -257.99842  -260.75751  -265.10845
  Hartree  2503.34854  2436.46652  2674.74014  -193.43547  -283.26436  -221.05209
  E(xc)   -3997.01064 -3998.97367 -4000.11952     2.49655    -2.64330    -3.96676
  Local    2475.21950  2624.46549  2035.07347   451.21843   562.88601   490.05770
  n-local -2689.46068 -2689.46068 -2689.46068     0.00000     0.00000     0.00000
  augment  1410.38438  1410.38438  1410.38438     0.00000     0.00000     0.00000
  Kinetic 10532.34519 10525.11711 10535.75709    -8.85024    -6.35243     5.95996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.09117    -8.88003    -0.26126    -6.56915     9.86841     5.89037
  in kB       0.06476    -6.30800    -0.18559    -4.66645     7.01010     4.18427
  external pressure =       -2.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     16.52 kB
  Total+kin.    20.285       8.489      20.795      -4.832       5.144       4.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.19305361 eV

  energy  without entropy=    -1427.14856302  energy(sigma->0) =    -1427.17822341
 
 d Force =-0.2272070E-01[-0.157E+00, 0.111E+00]  d Energy =-0.2277527E-01 0.546E-04
 d Force = 0.1052568E+02[ 0.845E+01, 0.126E+02]  d Ewald  = 0.1052503E+02 0.645E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.193054  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.794366 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5139: real time    0.5760
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4625.58       4583.53

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4148: real time   15.6793


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7728: real time    3.7731
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9017: real time    3.9289

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1743866E-01  (-0.4378114E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      200.0356213 magnetization 

  free energy =  -0.142721045956E+04  energy without entropy=  -0.142716442072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0741
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6730: real time    3.6733
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8413

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8092103E-02  (-0.8783877E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      200.0365932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.1994  2.1994  1.9211  1.6509  1.6509  1.6747  1.3553  1.3553  1.2049  1.2049
  0.8247  0.8247  0.8805  0.7703  0.7703  0.6970  0.6058  0.6058  0.5370  0.5370
  0.5048  0.5048  0.4917  0.4917  0.5200  0.4273  0.4273  0.2657  0.2657  0.2567
  0.4304  0.2893  0.3929  0.3929  0.3605  0.3605  0.3299  0.3703  0.3434

  free energy =  -0.142721855166E+04  energy without entropy=  -0.142717255921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3597: real time    3.3601
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5006: real time    3.5227

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3579979E-03  (-0.4923911E-03)
 number of electron     895.9999891 magnetization 
 augmentation part      200.0359968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1831  2.1831  1.7558  1.5898  1.5898  1.4379  1.2565  1.0970  1.0970  0.8473
  0.8473  0.8815  0.7317  0.7317  0.5089  0.5089  0.7115  0.6547  0.6547  0.5094
  0.5094  0.2621  0.2621  0.2938  0.2938  0.3891  0.3891  0.4234  0.4234  0.4349
  0.4349  0.3942  0.3654  0.3654  0.3332

  free energy =  -0.142721890966E+04  energy without entropy=  -0.142717293809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2179: real time    2.2181
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2898: real time    2.3164

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3724984E-04  (-0.5973613E-04)
 number of electron     895.9999891 magnetization 
 augmentation part      200.0359968 magnetization 

  free energy =  -0.142721894691E+04  energy without entropy=  -0.142717300790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.28145-17350.28770-16982.21142  -259.53151  -262.65582  -281.93110
  Hartree  2497.74569  2428.57889  2678.19067  -193.94773  -283.10686  -232.71772
  E(xc)   -3996.90839 -3998.91221 -4000.22811     2.42416    -2.66438    -4.05687
  Local    2490.47832  2641.97264  2023.37888   453.11317   564.87968   518.54534
  n-local -2689.79816 -2689.79816 -2689.79816     0.00000     0.00000     0.00000
  augment  1410.31782  1410.31782  1410.31782     0.00000     0.00000     0.00000
  Kinetic 10532.74595 10524.90664 10535.58744    -8.29742    -6.29695     5.96448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.33171    -8.85356    -0.39437    -6.23934    10.15567     5.80413
  in kB      -0.23563    -6.28920    -0.28014    -4.43216     7.21416     4.12301
  external pressure =       -2.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     16.41 kB
  Total+kin.    19.864       8.435      20.926      -4.579       5.371       4.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.21894691 eV

  energy  without entropy=    -1427.17300790  energy(sigma->0) =    -1427.20363391
 
 d Force = 0.2621403E-01[-0.106E+00, 0.159E+00]  d Energy = 0.2589330E-01 0.321E-03
 d Force = 0.1042542E+02[ 0.836E+01, 0.125E+02]  d Ewald  = 0.1042472E+02 0.706E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.218947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.820259 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5329: real time    0.5829
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4623.05       4582.69

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.4641: real time   15.7038


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0762
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7655: real time    3.7658
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8970: real time    3.9335

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7055023E-01  (-0.4478662E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      200.0377354 magnetization 

  free energy =  -0.142728945989E+04  energy without entropy=  -0.142723984686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6645: real time    3.6648
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8056: real time    3.8317

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8291582E-02  (-0.8927131E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      200.0362212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1767  2.1767  1.8307  1.5424  1.5424  1.3872  1.3872  1.1143  1.1143  0.9542
  0.9542  0.7685  0.7685  0.8991  0.5830  0.5830  0.7057  0.6478  0.6478  0.5292
  0.5292  0.2935  0.2935  0.2617  0.2617  0.4127  0.4127  0.4794  0.4794  0.4533
  0.4533  0.3882  0.3882  0.3303  0.3465  0.3465  0.3945

  free energy =  -0.142729775147E+04  energy without entropy=  -0.142724822972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0669
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3751: real time    3.3754
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5068: real time    3.5385

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3745504E-03  (-0.4899136E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      200.0362775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.1672  2.1672  1.9674  1.6424  1.5194  1.5194  1.1916  1.1916  1.0740  0.9793
  0.9793  0.7683  0.7683  0.8411  0.8411  0.5882  0.5882  0.7490  0.5594  0.5594
  0.5021  0.5021  0.5720  0.2889  0.2889  0.2582  0.2582  0.4008  0.4008  0.4121
  0.4121  0.4354  0.4354  0.3431  0.3431  0.3284  0.3762  0.3762

  free energy =  -0.142729812602E+04  energy without entropy=  -0.142724855553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.1109
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2369: real time    2.2372
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3000: real time    2.3756

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3137109E-04  (-0.5256168E-04)
 number of electron     895.9999926 magnetization 
 augmentation part      200.0362775 magnetization 

  free energy =  -0.142729815739E+04  energy without entropy=  -0.142724861953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0640: real time    0.0644
    FORHAR:  cpu time    0.0413: real time    0.0424
    MIXING:  cpu time    0.0081: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.40778-17357.84956-16974.91108  -261.08827  -265.36183  -297.72166
  Hartree  2492.28131  2421.66183  2680.71130  -194.53410  -283.40539  -243.70514
  E(xc)   -3996.75352 -3998.81464 -4000.26966     2.35188    -2.66503    -4.13851
  Local    2505.40239  2656.91362  2014.08498   455.11120   568.06744   545.37517
  n-local -2690.17006 -2690.17006 -2690.17006     0.00000     0.00000     0.00000
  augment  1410.26273  1410.26273  1410.26273     0.00000     0.00000     0.00000
  Kinetic 10533.00047 10524.63251 10535.31623    -7.68262    -6.19996     5.89290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.01593    -8.99504    -0.60702    -5.84191    10.43523     5.70275
  in kB      -0.72167    -6.38970    -0.43120    -4.14985     7.41275     4.05100
  external pressure =       -2.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     16.18 kB
  Total+kin.    19.264       8.288      20.973      -4.293       5.594       4.597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.29815739 eV

  energy  without entropy=    -1427.24861953  energy(sigma->0) =    -1427.28164477
 
 d Force = 0.7978396E-01[-0.518E-01, 0.211E+00]  d Energy = 0.7921048E-01 0.573E-03
 d Force = 0.1038831E+02[ 0.834E+01, 0.124E+02]  d Ewald  = 0.1038759E+02 0.716E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.298157  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.899470 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5253: real time    0.6198
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4622.62       4581.98

    ORTHCH:  cpu time    0.2588: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4470: real time   15.7975


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7059: real time    3.7064
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8345: real time    3.8628

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1253013E+00  (-0.5234087E-02)
 number of electron     895.9999937 magnetization 
 augmentation part      200.0361135 magnetization 

  free energy =  -0.142742342733E+04  energy without entropy=  -0.142736849093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0690
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    3.6546: real time    3.6551
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8199

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9028881E-02  (-0.9651755E-02)
 number of electron     895.9999937 magnetization 
 augmentation part      200.0338707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.2925  2.0663  1.7479  1.7479  1.4100  1.3560  1.1629  1.1629  0.7012  0.7012
  0.8328  0.8328  0.9223  0.9223  0.8895  0.6253  0.6253  0.5718  0.5718  0.5536
  0.2639  0.2639  0.4254  0.4254  0.4525  0.4525  0.3781  0.3781  0.4447  0.4220
  0.4220  0.3207  0.3207  0.3223  0.3449

  free energy =  -0.142743245621E+04  energy without entropy=  -0.142737770907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0669
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4419: real time    3.4423
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5794: real time    3.6027

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4206711E-03  (-0.5501828E-03)
 number of electron     895.9999937 magnetization 
 augmentation part      200.0351744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.2944  2.0608  1.7598  1.7598  1.3631  1.3631  1.1118  1.1118  1.0399  1.0399
  0.7651  0.7651  0.8260  0.8260  0.8141  0.6358  0.6358  0.6198  0.6198  0.5887
  0.4675  0.4675  0.3757  0.3757  0.2662  0.2662  0.4172  0.4172  0.3071  0.3071
  0.3795  0.3795  0.4104  0.4104  0.3510  0.3510

  free energy =  -0.142743287688E+04  energy without entropy=  -0.142737806531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2997: real time    2.2999
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3623: real time    2.3934

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3477465E-04  (-0.6143625E-04)
 number of electron     895.9999937 magnetization 
 augmentation part      200.0351744 magnetization 

  free energy =  -0.142743291166E+04  energy without entropy=  -0.142737814440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.40359-17363.93764-16969.21231  -262.70704  -268.81721  -312.42256
  Hartree  2486.93102  2416.00938  2682.24928  -195.23350  -284.01134  -253.96011
  E(xc)   -3996.54833 -3998.68523 -4000.24775     2.28018    -2.64378    -4.21494
  Local    2520.00961  2669.03588  2007.37364   457.27962   572.24709   570.39736
  n-local -2690.52804 -2690.52804 -2690.52804     0.00000     0.00000     0.00000
  augment  1410.22487  1410.22487  1410.22487     0.00000     0.00000     0.00000
  Kinetic 10533.04187 10524.23085 10534.87417    -7.00702    -6.06678     5.78831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.90407    -9.28141    -0.89762    -5.38777    10.70799     5.58806
  in kB      -1.35257    -6.59313    -0.63763    -3.82724     7.60650     3.96952
  external pressure =       -2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     15.84 kB
  Total+kin.    18.524       8.066      20.935      -3.983       5.813       4.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.43291166 eV

  energy  without entropy=    -1427.37814440  energy(sigma->0) =    -1427.41465591
 
 d Force = 0.1353314E+00[ 0.417E-02, 0.266E+00]  d Energy = 0.1347543E+00 0.577E-03
 d Force = 0.1038590E+02[ 0.834E+01, 0.124E+02]  d Ewald  = 0.1038519E+02 0.709E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.432912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.034224 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5244: real time    0.5779
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4625.58       4582.55

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4989: real time   15.7443


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0653
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7335: real time    3.7339
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8614: real time    3.8884

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1795610E+00  (-0.6004322E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      200.0331774 magnetization 

  free energy =  -0.142761243791E+04  energy without entropy=  -0.142755148718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0735
    SETDIJ:  cpu time    0.0269: real time    0.0274
     EDDAV:  cpu time    3.6485: real time    3.6490
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8182

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9703342E-02  (-0.1036542E-01)
 number of electron     895.9999886 magnetization 
 augmentation part      200.0298701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.2837  2.0544  1.8293  1.8293  1.3957  1.3957  1.1606  1.1606  0.9937  0.9937
  0.7398  0.7398  0.9966  0.9966  0.7343  0.7343  0.7840  0.6217  0.6217  0.5548
  0.5548  0.5819  0.2726  0.2726  0.4169  0.4169  0.3998  0.3998  0.4599  0.3741
  0.3741  0.3464  0.3464  0.3337  0.3337  0.4057  0.4057  0.3885

  free energy =  -0.142762214125E+04  energy without entropy=  -0.142756146545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4449: real time    3.4452
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5751: real time    3.6061

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4826797E-03  (-0.5945503E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      200.0308336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.2438  2.0816  1.9216  1.9216  1.5539  1.3519  1.1387  1.1387  1.0384  1.0384
  0.9991  0.9991  0.6998  0.6998  0.7944  0.7944  0.8039  0.6822  0.6822  0.5670
  0.5670  0.5726  0.4430  0.4430  0.2712  0.2712  0.4089  0.4089  0.2843  0.3397
  0.3397  0.3777  0.3777  0.3959  0.3959  0.4129  0.4129  0.3820  0.3580

  free energy =  -0.142762262393E+04  energy without entropy=  -0.142756180514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0701
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2819: real time    2.2821
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3546: real time    2.3800

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2525758E-04  (-0.7260663E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      200.0308336 magnetization 

  free energy =  -0.142762264919E+04  energy without entropy=  -0.142756190066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.18365-17368.54290-16965.21270  -264.40808  -272.95807  -326.00071
  Hartree  2481.67801  2411.44884  2682.34832  -196.04698  -285.05326  -263.47485
  E(xc)   -3996.29574 -3998.52251 -4000.16599     2.20909    -2.59903    -4.28511
  Local    2534.09785  2678.31676  2003.66023   459.66354   577.47188   593.58576
  n-local -2690.84750 -2690.84750 -2690.84750     0.00000     0.00000     0.00000
  augment  1410.17910  1410.17910  1410.17910     0.00000     0.00000     0.00000
  Kinetic 10532.91745 10523.71091 10534.30170    -6.26399    -5.89574     5.66354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.08596    -9.88878    -1.36832    -4.84643    10.96577     5.48864
  in kB      -2.19214    -7.02457    -0.97199    -3.44270     7.78962     3.89890
  external pressure =       -3.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     15.32 kB
  Total+kin.    17.579       7.643      20.736      -3.630       6.024       4.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.62264919 eV

  energy  without entropy=    -1427.56190066  energy(sigma->0) =    -1427.60239968
 
 d Force = 0.1900925E+00[ 0.589E-01, 0.321E+00]  d Energy = 0.1897375E+00 0.355E-03
 d Force = 0.1038645E+02[ 0.834E+01, 0.124E+02]  d Ewald  = 0.1038578E+02 0.669E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.622649  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.223962 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5225: real time    0.5736
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4625.30       4581.70

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5123: real time   15.7496


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0651
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7415: real time    3.7420
       DOS:  cpu time    0.0019: real time    1.3704
    CHARGE:  cpu time    0.0567: real time    0.0753
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    5.2816

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2310271E+00  (-0.5818175E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      200.0257275 magnetization 

  free energy =  -0.142785365102E+04  energy without entropy=  -0.142778695321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0699
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6584: real time    3.6587
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7973: real time    3.8230

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9301241E-02  (-0.1000714E-01)
 number of electron     895.9999880 magnetization 
 augmentation part      200.0236518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1515  2.0720  2.0720  1.6964  1.6964  1.2589  1.2589  1.1483  0.9352  0.9352
  0.8100  0.8100  0.9033  0.9033  0.6839  0.6839  0.6465  0.5234  0.5234  0.5470
  0.5470  0.5046  0.5046  0.3967  0.3967  0.2562  0.3164  0.3164  0.4378  0.4378
  0.3167  0.3834  0.3834  0.3495  0.3495  0.3987

  free energy =  -0.142786295227E+04  energy without entropy=  -0.142779635817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3916: real time    3.3919
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5292: real time    3.5532

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4480418E-03  (-0.6026775E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      200.0237151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1925  2.0721  2.0721  1.7333  1.6824  1.4237  1.4237  1.1662  0.9279  0.9279
  0.9355  0.9355  0.8325  0.8325  0.6530  0.6530  0.6234  0.6234  0.5242  0.5242
  0.5272  0.5272  0.3982  0.3982  0.4977  0.4977  0.4380  0.4380  0.2718  0.3208
  0.3208  0.3173  0.3833  0.3833  0.3460  0.3460  0.3908

  free energy =  -0.142786340031E+04  energy without entropy=  -0.142779699173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0669
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3712: real time    2.3715
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4435: real time    2.4671

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4696741E-04  (-0.8168073E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      200.0237151 magnetization 

  free energy =  -0.142786344727E+04  energy without entropy=  -0.142779695006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.65882-17371.64245-16962.99146  -266.19162  -277.71825  -338.44416
  Hartree  2476.46138  2407.83773  2681.42801  -197.03526  -286.47861  -272.12100
  E(xc)   -3995.99967 -3998.32446 -4000.02930     2.13641    -2.53081    -4.34892
  Local    2547.66540  2684.89388  2002.57913   462.29205   583.62752   614.72291
  n-local -2691.08969 -2691.08969 -2691.08969     0.00000     0.00000     0.00000
  augment  1410.11459  1410.11459  1410.11459     0.00000     0.00000     0.00000
  Kinetic 10532.62149 10522.99486 10533.57104    -5.46159    -5.68923     5.54352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.51681   -10.84702    -2.04916    -4.26000    11.21062     5.35234
  in kB      -3.20856    -7.70527    -1.45563    -3.02612     7.96355     3.80208
  external pressure =       -4.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     14.60 kB
  Total+kin.    16.460       6.999      20.355      -3.264       6.229       4.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.86344727 eV

  energy  without entropy=    -1427.79695006  energy(sigma->0) =    -1427.84128154
 
 d Force = 0.2411164E+00[ 0.109E+00, 0.373E+00]  d Energy = 0.2407981E+00 0.318E-03
 d Force = 0.1035415E+02[ 0.830E+01, 0.124E+02]  d Ewald  = 0.1035354E+02 0.612E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.863447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.464760 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5286: real time    0.5820
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4626.84       4583.25

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5733: real time   17.2021


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7167: real time    3.7170
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8450: real time    3.8696

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2776296E+00  (-0.4550109E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0172680 magnetization 

  free energy =  -0.142814102986E+04  energy without entropy=  -0.142807019347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0702
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6500: real time    3.6503
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8147

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7367031E-02  (-0.8164291E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0137013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.1968  2.0728  2.0728  2.1224  1.6295  1.6295  1.3213  1.2439  0.9908  0.9244
  0.9244  0.8682  0.8682  0.7194  0.7194  0.8721  0.6149  0.6149  0.5249  0.5249
  0.5931  0.5931  0.5496  0.5496  0.3997  0.3997  0.4386  0.4386  0.3342  0.3342
  0.3856  0.3856  0.3997  0.3997  0.3076  0.3076  0.3428  0.3428  0.3493

  free energy =  -0.142814839689E+04  energy without entropy=  -0.142807776805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3880: real time    3.3883
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5182: real time    3.5510

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3301403E-03  (-0.4853503E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0146508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.1764  2.0824  2.0824  1.7900  1.5683  1.5683  1.1001  1.1001  1.0355  0.9133
  0.9133  0.8348  0.8348  0.7608  0.6671  0.6671  0.6267  0.6267  0.5203  0.5203
  0.4302  0.4302  0.2640  0.3033  0.3033  0.3196  0.3196  0.3717  0.3717  0.4638
  0.4184  0.4184  0.3546  0.3861  0.3861

  free energy =  -0.142814872703E+04  energy without entropy=  -0.142807819817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0674
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1881: real time    2.1883
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2592: real time    2.2835

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3082521E-04  (-0.6003103E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0146508 magnetization 

  free energy =  -0.142814875786E+04  energy without entropy=  -0.142807808143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0353: real time    0.0353
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.73475-17373.20508-16962.60553  -268.03873  -283.03330  -349.76134
  Hartree  2471.86180  2405.44995  2679.33260  -198.16270  -288.04544  -279.96534
  E(xc)   -3995.65678 -3998.08436 -3999.82955     2.06511    -2.44362    -4.40644
  Local    2560.12494  2688.60010  2004.41812   465.16621   590.32880   633.94386
  n-local -2691.21817 -2691.21817 -2691.21817     0.00000     0.00000     0.00000
  augment  1410.07127  1410.07127  1410.07127     0.00000     0.00000     0.00000
  Kinetic 10532.16323 10522.07945 10532.68780    -4.63354    -5.42649     5.43632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.01994   -11.93832    -2.77495    -3.60364    11.37994     5.24706
  in kB      -4.27631    -8.48049    -1.97121    -2.55987     8.08383     3.72729
  external pressure =       -4.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     13.83 kB
  Total+kin.    15.294       6.287      19.909      -2.866       6.386       3.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.14875786 eV

  energy  without entropy=    -1428.07808143  energy(sigma->0) =    -1428.12519905
 
 d Force = 0.2857099E+00[ 0.153E+00, 0.419E+00]  d Energy = 0.2853106E+00 0.399E-03
 d Force = 0.1025310E+02[ 0.818E+01, 0.123E+02]  d Ewald  = 0.1025255E+02 0.550E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.148758  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.750070 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5326: real time    0.5836
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4627.83       4583.25

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3552: real time   15.5837


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0671
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6787: real time    3.6790
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8357

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3127957E+00  (-0.4503753E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      200.0069716 magnetization 

  free energy =  -0.142846152275E+04  energy without entropy=  -0.142838987018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0729
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6505: real time    3.6508
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7918: real time    3.8188

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7309627E-02  (-0.8007574E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      200.0004383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1771  2.1771  1.9563  1.8795  1.6173  1.5583  0.9682  0.9682  1.0997  1.0997
  0.9882  0.9394  0.9394  0.6868  0.6868  0.7420  0.5692  0.5692  0.6605  0.5610
  0.5610  0.4876  0.4876  0.4564  0.4564  0.3778  0.3778  0.4054  0.4054  0.2744
  0.2891  0.2891  0.3372  0.3372  0.3398  0.4013  0.3669

  free energy =  -0.142846883238E+04  energy without entropy=  -0.142839704482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0702
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4036: real time    3.4039
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5356: real time    3.5700

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3477448E-03  (-0.4945368E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      200.0023797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.1719  2.1719  2.0235  1.8261  1.8261  1.4668  1.1027  1.1027  0.9736  0.9736
  0.9842  0.9490  0.9490  0.7826  0.7826  0.6322  0.6322  0.6731  0.6731  0.5434
  0.5434  0.5963  0.2410  0.3794  0.3794  0.4212  0.4212  0.3417  0.3417  0.4947
  0.3040  0.3040  0.3269  0.3815  0.3815  0.4058  0.4058  0.3664

  free energy =  -0.142846918012E+04  energy without entropy=  -0.142839766339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0665
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1827: real time    2.1830
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2465: real time    2.2772

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2707622E-04  (-0.5575339E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      200.0023797 magnetization 

  free energy =  -0.142846920720E+04  energy without entropy=  -0.142839761895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.31197-17373.19864-16964.08616  -269.91031  -288.83939  -359.97765
  Hartree  2467.19358  2404.23390  2675.70049  -199.46014  -289.94957  -286.86765
  E(xc)   -3995.26925 -3997.80971 -3999.58052     1.99244    -2.33788    -4.45506
  Local    2572.03332  2689.38671  2009.52550   468.25969   597.73428   651.08833
  n-local -2691.22178 -2691.22178 -2691.22178     0.00000     0.00000     0.00000
  augment  1410.04715  1410.04715  1410.04715     0.00000     0.00000     0.00000
  Kinetic 10531.50658 10520.94802 10531.68166    -3.78207    -5.10063     5.32345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.65385   -13.24583    -3.56514    -2.90039    11.50680     5.11143
  in kB      -5.43697    -9.40928    -2.53252    -2.06031     8.17395     3.63094
  external pressure =       -5.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     12.96 kB
  Total+kin.    14.038       5.444      19.384      -2.450       6.519       3.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.46920720 eV

  energy  without entropy=    -1428.39761895  energy(sigma->0) =    -1428.44534445
 
 d Force = 0.3209457E+00[ 0.185E+00, 0.457E+00]  d Energy = 0.3204493E+00 0.496E-03
 d Force = 0.1005155E+02[ 0.796E+01, 0.121E+02]  d Ewald  = 0.1005107E+02 0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.469207  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.070520 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5240: real time    0.5771
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36881.44 KBytes
  max/ min on nodes  :       4626.42       4586.62

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.3349: real time   15.5762


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0642
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.7111: real time    3.7115
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8411: real time    3.8663

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3358246E+00  (-0.5414998E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9924831 magnetization 

  free energy =  -0.142880500475E+04  energy without entropy=  -0.142873627212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6678: real time    3.6681
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8303

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8224523E-02  (-0.8846953E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9874829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1630  2.1630  1.7968  1.7968  1.6083  1.2680  1.2680  1.1523  1.1523  0.9748
  0.8184  0.8184  0.8403  0.8403  0.6760  0.6760  0.4524  0.4524  0.5152  0.5152
  0.4474  0.4474  0.2681  0.2681  0.5182  0.3815  0.3815  0.4618  0.4618  0.3445
  0.3445  0.3304  0.3706  0.3997  0.3997

  free energy =  -0.142881322927E+04  energy without entropy=  -0.142874472132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0670
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4209: real time    3.4212
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5594: real time    3.5829

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3679900E-03  (-0.5130317E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9880233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1491  2.1171  1.7841  1.7841  1.6415  1.2596  1.2596  1.1876  1.1876  0.8200
  0.8200  0.9535  0.8762  0.8762  0.6341  0.6341  0.4485  0.4485  0.5875  0.5875
  0.5211  0.5211  0.3983  0.3983  0.4910  0.4910  0.2734  0.2734  0.3769  0.3769
  0.3184  0.3436  0.3436  0.4340  0.3720  0.3954

  free energy =  -0.142881359726E+04  energy without entropy=  -0.142874511124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0637
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2028: real time    2.2030
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2741: real time    2.2939

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2698456E-04  (-0.5719125E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9880233 magnetization 

  free energy =  -0.142881362425E+04  energy without entropy=  -0.142874513849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0410: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.29197-17371.59562-16967.43503  -271.75059  -295.07538  -369.13068
  Hartree  2463.08635  2404.13536  2671.64698  -200.63208  -292.12251  -292.79515
  E(xc)   -3994.84608 -3997.49184 -3999.28021     1.92209    -2.22127    -4.49317
  Local    2582.77552  2687.41497  2016.79202   471.18748   605.70501   666.14297
  n-local -2691.05328 -2691.05328 -2691.05328     0.00000     0.00000     0.00000
  augment  1410.04037  1410.04037  1410.04037     0.00000     0.00000     0.00000
  Kinetic 10530.68640 10519.57652 10530.56564    -2.96378    -4.70262     5.18852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.23417   -14.60500    -4.35499    -2.23689    11.58323     4.91248
  in kB      -6.55957   -10.37478    -3.09360    -1.58899     8.22824     3.48962
  external pressure =       -6.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     12.08 kB
  Total+kin.    12.824       4.586      18.827      -2.074       6.625       3.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.81362425 eV

  energy  without entropy=    -1428.74513849  energy(sigma->0) =    -1428.79079566
 
 d Force = 0.3446275E+00[ 0.207E+00, 0.483E+00]  d Energy = 0.3444170E+00 0.210E-03
 d Force = 0.9725973E+01[ 0.760E+01, 0.118E+02]  d Ewald  = 0.9725550E+01 0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.813624  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.414937 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5274: real time    0.5846
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36886.22 KBytes
  max/ min on nodes  :       4629.23       4586.48

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.4074: real time   15.6313


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0635
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6870: real time    3.6874
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8142: real time    3.8413

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3479910E+00  (-0.5622880E-02)
 number of electron     895.9999977 magnetization 
 augmentation part      199.9767720 magnetization 

  free energy =  -0.142916158829E+04  energy without entropy=  -0.142910067772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6421: real time    3.6424
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8020

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7761753E-02  (-0.8476113E-02)
 number of electron     895.9999977 magnetization 
 augmentation part      199.9719494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2283  2.1069  1.7649  1.7649  1.7078  1.3179  1.3179  1.2922  1.2922  1.0318
  0.8409  0.8409  0.8421  0.8421  0.6939  0.6939  0.7114  0.4791  0.4791  0.5100
  0.5100  0.4272  0.4272  0.5386  0.5112  0.5112  0.4128  0.4128  0.2873  0.2873
  0.3520  0.3520  0.3231  0.3231  0.3714  0.3714  0.4283  0.4283

  free energy =  -0.142916935004E+04  energy without entropy=  -0.142910876468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0635
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4616: real time    3.4619
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6021: real time    3.6216

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3542990E-03  (-0.5246124E-03)
 number of electron     895.9999977 magnetization 
 augmentation part      199.9721829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.2070  2.1245  1.7681  1.7681  1.6916  1.3923  1.3923  1.2299  1.2299  1.1370
  0.8878  0.8878  0.7861  0.7861  0.8654  0.8654  0.5975  0.5975  0.4586  0.4586
  0.5240  0.5240  0.4482  0.4482  0.3083  0.3083  0.2880  0.2880  0.4061  0.4061
  0.4421  0.4421  0.4718  0.4718  0.3486  0.3486  0.3738  0.3738  0.4203

  free energy =  -0.142916970434E+04  energy without entropy=  -0.142910868122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0640
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    2.2322: real time    2.2325
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3037: real time    2.3244

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3693182E-04  (-0.5904612E-04)
 number of electron     895.9999977 magnetization 
 augmentation part      199.9721829 magnetization 

  free energy =  -0.142916974127E+04  energy without entropy=  -0.142910893714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.57740-17368.38330-16972.61842  -273.48885  -301.68198  -377.26849
  Hartree  2459.40107  2405.16006  2666.23293  -201.86466  -294.53022  -297.81704
  E(xc)   -3994.39956 -3997.14981 -3998.94394     1.85695    -2.09273    -4.51766
  Local    2592.32112  2682.55988  2027.06762   474.13977   614.14915   679.26939
  n-local -2690.70614 -2690.70614 -2690.70614     0.00000     0.00000     0.00000
  augment  1410.02991  1410.02991  1410.02991     0.00000     0.00000     0.00000
  Kinetic 10529.67923 10517.98787 10529.31802    -2.20573    -4.26320     5.00155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.88325   -16.13302    -5.25148    -1.56254    11.58103     4.66776
  in kB      -7.73100   -11.46022    -3.73044    -1.10996     8.22668     3.31578
  external pressure =       -7.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     11.12 kB
  Total+kin.    11.566       3.625      18.164      -1.698       6.684       3.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.16974127 eV

  energy  without entropy=    -1429.10893714  energy(sigma->0) =    -1429.14947323
 
 d Force = 0.3562596E+00[ 0.215E+00, 0.497E+00]  d Energy = 0.3561170E+00 0.143E-03
 d Force = 0.9256645E+01[ 0.710E+01, 0.114E+02]  d Ewald  = 0.9256282E+01 0.363E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.169741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.771054 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5238: real time    0.5743
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4625.86       4583.25

    ORTHCH:  cpu time    0.2638: real time    0.2638
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.4504: real time   15.6592


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7720: real time    3.7725
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8990: real time    3.9260

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3466880E+00  (-0.5671073E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9578421 magnetization 

  free energy =  -0.142951639232E+04  energy without entropy=  -0.142946607428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6677: real time    3.6680
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8068: real time    3.8268

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7895588E-02  (-0.8556853E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9521561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1731  2.1731  1.7338  1.7338  1.5751  1.5751  1.2563  1.2563  1.1227  1.1227
  0.8492  0.8492  0.6896  0.6896  0.6559  0.4272  0.4272  0.5568  0.5568  0.4621
  0.4621  0.4631  0.4631  0.5077  0.5077  0.2911  0.2911  0.3412  0.3412  0.4014
  0.4014  0.3192  0.3521  0.3521  0.4244  0.3906

  free energy =  -0.142952428791E+04  energy without entropy=  -0.142947458729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0606
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4812: real time    3.4815
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6185: real time    3.6378

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3718877E-03  (-0.4910805E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9537119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.1861  2.1861  1.8165  1.6360  1.6360  1.6091  1.2397  1.2397  1.1486  1.1486
  0.8940  0.8940  0.6807  0.6807  0.6620  0.5962  0.5962  0.4494  0.4494  0.5162
  0.5162  0.3884  0.3884  0.4549  0.4549  0.2850  0.2850  0.3868  0.3868  0.3018
  0.3192  0.4638  0.4464  0.4464  0.3704  0.3704  0.4053

  free energy =  -0.142952465980E+04  energy without entropy=  -0.142947461808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0630
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time    2.1215: real time    2.1218
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1872: real time    2.2144

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.4274501E-04  (-0.5043873E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9537119 magnetization 

  free energy =  -0.142952470254E+04  energy without entropy=  -0.142947473635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5631: real time    0.5847
    STRESS:  cpu time    0.1972: real time    0.1973
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.07459-17363.56682-16979.57148  -275.04551  -308.60107  -384.44185
  Hartree  2455.98052  2407.33711  2659.76256  -203.09684  -297.08281  -301.92298
  E(xc)   -3993.93945 -3996.78536 -3998.57622     1.79586    -1.95723    -4.52408
  Local    2600.78882  2674.84671  2039.98064   476.96651   622.88110   690.52647
  n-local -2690.26302 -2690.26302 -2690.26302     0.00000     0.00000     0.00000
  augment  1410.01578  1410.01578  1410.01578     0.00000     0.00000     0.00000
  Kinetic 10528.57617 10516.25861 10528.02027    -1.53416    -3.77971     4.74372
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.54726   -17.78846    -6.26296    -0.91414    11.46028     4.38129
  in kB      -8.91305   -12.63618    -4.44894    -0.64937     8.14091     3.11229
  external pressure =       -8.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     10.09 kB
  Total+kin.    10.304       2.588      17.390      -1.344       6.670       2.766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.52470254 eV

  energy  without entropy=    -1429.47473635  energy(sigma->0) =    -1429.50804715
 
 d Force = 0.3552325E+00[ 0.211E+00, 0.499E+00]  d Energy = 0.3549613E+00 0.271E-03
 d Force = 0.8634384E+01[ 0.644E+01, 0.108E+02]  d Ewald  = 0.8634078E+01 0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.524703  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.126015 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5291: real time    0.6236
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4626.98       4579.73

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
     LOOP+:  cpu time   15.4510: real time   15.8161


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7268: real time    3.7271
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8557: real time    3.8886

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3329538E+00  (-0.5536816E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.9398350 magnetization 

  free energy =  -0.142985761356E+04  energy without entropy=  -0.142981964980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0620
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6572: real time    3.6575
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7948: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8341589E-02  (-0.9019938E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.9341115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1889  2.1889  1.8645  1.5967  1.5967  1.3269  1.3269  1.3545  1.2555  1.2555
  0.9458  0.9458  0.7128  0.7128  0.6994  0.6994  0.6312  0.6312  0.5770  0.5770
  0.4706  0.4706  0.4002  0.4002  0.4651  0.4651  0.2890  0.2890  0.3522  0.3522
  0.2909  0.3211  0.3953  0.3953  0.4331  0.4331  0.3884  0.3884  0.3797

  free energy =  -0.142986595515E+04  energy without entropy=  -0.142982803198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4698: real time    3.4701
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6082: real time    3.6284

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3914307E-03  (-0.5091854E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.9352483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1875  2.1875  1.7502  1.7502  1.5159  1.2801  1.2801  1.2229  1.2229  0.8574
  0.8574  0.7980  0.6999  0.6999  0.5418  0.5418  0.5672  0.5672  0.6006  0.6006
  0.3886  0.3886  0.4020  0.4020  0.3522  0.3522  0.2864  0.2864  0.4585  0.3131
  0.3187  0.3733  0.3733  0.3918  0.4107

  free energy =  -0.142986634658E+04  energy without entropy=  -0.142982847754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0622
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1820: real time    2.1822
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2456: real time    2.2725

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3363007E-04  (-0.5347894E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.9352483 magnetization 

  free energy =  -0.142986638021E+04  energy without entropy=  -0.142982850034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.69975-17357.17464-16988.19828  -276.33568  -315.77417  -390.70313
  Hartree  2453.03926  2410.79258  2652.27984  -204.26326  -299.73759  -305.24979
  E(xc)   -3993.47446 -3996.40171 -3998.18239     1.74085    -1.81608    -4.51309
  Local    2607.97544  2664.25181  2055.42238   479.51728   631.84229   700.07782
  n-local -2689.69504 -2689.69504 -2689.69504     0.00000     0.00000     0.00000
  augment  1410.00413  1410.00413  1410.00413     0.00000     0.00000     0.00000
  Kinetic 10527.38066 10514.42077 10526.72506    -0.97270    -3.27314     4.40067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.10123   -19.43357    -7.27578    -0.31351    11.24132     4.01247
  in kB     -10.01693   -13.80479    -5.16841    -0.22271     7.98536     2.85029
  external pressure =       -9.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      9.09 kB
  Total+kin.     9.127       1.569      16.587      -1.022       6.597       2.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.86638021 eV

  energy  without entropy=    -1429.82850034  energy(sigma->0) =    -1429.85375359
 
 d Force = 0.3419064E+00[ 0.195E+00, 0.489E+00]  d Energy = 0.3416777E+00 0.229E-03
 d Force = 0.7859593E+01[ 0.564E+01, 0.101E+02]  d Ewald  = 0.7859395E+01 0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.866380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.467693 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5322: real time    0.5839
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4626.00       4578.47

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.4517: real time   15.6724


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0627
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6789: real time    3.6792
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8081: real time    3.8327

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3090774E+00  (-0.5344084E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9212614 magnetization 

  free energy =  -0.143017542394E+04  energy without entropy=  -0.143014760984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0652
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6347: real time    3.6351
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.7974

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8035277E-02  (-0.8685650E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9161224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1757  2.1757  1.7155  1.7155  1.7026  1.4931  1.2282  1.2282  1.2484  0.9554
  0.9554  0.8041  0.8041  0.6074  0.6074  0.6684  0.6684  0.6534  0.4333  0.4333
  0.4118  0.4118  0.5164  0.5164  0.2521  0.2521  0.3754  0.3754  0.2863  0.4836
  0.3833  0.3833  0.3335  0.3636  0.4260  0.4105  0.4105

  free energy =  -0.143018345922E+04  energy without entropy=  -0.143015570242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0623
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4146: real time    3.4149
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5476: real time    3.5730

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3931811E-03  (-0.4963396E-03)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9163377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1840  2.1840  1.9810  1.7035  1.7035  1.4875  1.2186  1.2186  1.2344  0.9154
  0.9154  0.9599  0.9599  0.6909  0.6909  0.6894  0.5831  0.5831  0.5931  0.4304
  0.4304  0.4126  0.4126  0.4688  0.4688  0.2458  0.2616  0.2616  0.3795  0.3795
  0.4408  0.4408  0.3509  0.3509  0.3756  0.3756  0.4373  0.4136

  free energy =  -0.143018385240E+04  energy without entropy=  -0.143015627006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0647
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2210: real time    2.2212
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2884: real time    2.3142

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3154921E-04  (-0.5388143E-04)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9163377 magnetization 

  free energy =  -0.143018388395E+04  energy without entropy=  -0.143015626004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.37865-17349.26234-16998.37268  -277.27329  -323.14126  -396.10126
  Hartree  2450.70124  2415.28011  2644.30960  -205.23737  -302.55292  -307.60382
  E(xc)   -3993.01266 -3996.00662 -3997.76586     1.69406    -1.67281    -4.47979
  Local    2613.74845  2651.16919  2072.82042   481.59102   641.05315   707.79757
  n-local -2689.09841 -2689.09841 -2689.09841     0.00000     0.00000     0.00000
  augment  1410.00656  1410.00656  1410.00656     0.00000     0.00000     0.00000
  Kinetic 10526.11893 10512.55746 10525.43790    -0.54165    -2.75943     3.95768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.54602   -20.98552    -8.29394     0.23277    10.92673     3.57038
  in kB     -11.04324   -14.90724    -5.89167     0.16535     7.76190     2.53625
  external pressure =      -10.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      8.14 kB
  Total+kin.     8.038       0.625      15.753      -0.734       6.466       1.954


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.18388395 eV

  energy  without entropy=    -1430.15626004  energy(sigma->0) =    -1430.17467598
 
 d Force = 0.3177635E+00[ 0.169E+00, 0.467E+00]  d Energy = 0.3175037E+00 0.260E-03
 d Force = 0.6940853E+01[ 0.468E+01, 0.920E+01]  d Ewald  = 0.6940758E+01 0.957E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.183884  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.785197 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5255: real time    0.5765
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4628.39       4577.77

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.3600: real time   15.5824


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6803: real time    3.6807
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8066: real time    3.8327

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2761528E+00  (-0.5415467E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.9026622 magnetization 

  free energy =  -0.143046000522E+04  energy without entropy=  -0.143043760815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0656
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6502: real time    3.6505
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7905: real time    3.8117

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8363700E-02  (-0.8988560E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.8963079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.0781  2.0781  1.7995  1.7995  1.7674  1.2024  1.2024  1.0647  1.0647  0.9603
  0.8716  0.8716  0.7554  0.7554  0.6393  0.6393  0.5199  0.5199  0.3642  0.3642
  0.4840  0.4840  0.2379  0.2682  0.2682  0.4061  0.4061  0.4959  0.4216  0.4216
  0.4005  0.4005  0.4038  0.3878  0.3878

  free energy =  -0.143046836892E+04  energy without entropy=  -0.143044625442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4918: real time    3.4921
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6213: real time    3.6479

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4367860E-03  (-0.5044081E-03)
 number of electron     896.0000241 magnetization 
 augmentation part      199.8965114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.0787  2.0787  1.8335  1.8335  1.6790  1.1999  1.1999  1.0675  1.0675  1.0082
  0.8375  0.8375  0.8125  0.8125  0.7715  0.5504  0.5504  0.6182  0.6182  0.3642
  0.3642  0.4574  0.4574  0.2520  0.2520  0.2719  0.4201  0.4201  0.3911  0.3911
  0.4977  0.3562  0.4022  0.4022  0.4020  0.4020

  free energy =  -0.143046880570E+04  energy without entropy=  -0.143044682208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0647
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2012: real time    2.2015
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2658: real time    2.2943

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3602396E-04  (-0.5443787E-04)
 number of electron     896.0000241 magnetization 
 augmentation part      199.8965114 magnetization 

  free energy =  -0.143046884173E+04  energy without entropy=  -0.143044677925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.05265-17339.91208-17009.94094  -277.77474  -330.64065  -400.67756
  Hartree  2448.71106  2420.89184  2635.74691  -205.79269  -305.40710  -309.19237
  E(xc)   -3992.56929 -3995.61241 -3997.34216     1.65620    -1.52843    -4.42436
  Local    2618.27487  2635.53927  2092.05462   482.83351   650.35560   713.94109
  n-local -2688.48259 -2688.48259 -2688.48259     0.00000     0.00000     0.00000
  augment  1410.00678  1410.00678  1410.00678     0.00000     0.00000     0.00000
  Kinetic 10524.82642 10510.72018 10524.23198    -0.23471    -2.23523     3.42324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.91686   -22.48049    -9.35687     0.68756    10.54419     3.07005
  in kB     -12.01703   -15.96920    -6.64673     0.48842     7.49015     2.18083
  external pressure =      -11.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      7.20 kB
  Total+kin.     7.014      -0.273      14.863      -0.500       6.297       1.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.46884173 eV

  energy  without entropy=    -1430.44677925  energy(sigma->0) =    -1430.46148757
 
 d Force = 0.2851880E+00[ 0.135E+00, 0.435E+00]  d Energy = 0.2849578E+00 0.230E-03
 d Force = 0.5892478E+01[ 0.360E+01, 0.818E+01]  d Ewald  = 0.5892491E+01-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0959


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.468842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.070154 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5284: real time    0.5794
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4631.48       4577.34

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4361: real time   15.6496


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0623
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7069: real time    3.7072
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8340: real time    3.8596

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2364048E+00  (-0.6633249E-02)
 number of electron     896.0000367 magnetization 
 augmentation part      199.8813057 magnetization 

  free energy =  -0.143070521047E+04  energy without entropy=  -0.143068226643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0703
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6466: real time    3.6469
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8112

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1007526E-01  (-0.1073055E-01)
 number of electron     896.0000367 magnetization 
 augmentation part      199.8775974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.0916  2.0916  1.8631  1.8631  1.7264  1.2895  1.2895  1.0990  1.0990  0.9774
  0.9774  0.9341  0.8168  0.8168  0.6609  0.6609  0.6668  0.5747  0.5747  0.3563
  0.3563  0.4660  0.4660  0.5305  0.5305  0.2324  0.2749  0.2749  0.4138  0.4138
  0.4236  0.4236  0.3589  0.3589  0.4060  0.4060  0.4017  0.4017

  free energy =  -0.143071528573E+04  energy without entropy=  -0.143069236834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5087: real time    3.5090
       DOS:  cpu time    0.0019: real time    0.0165
    CHARGE:  cpu time    0.0587: real time    0.0633
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6395: real time    3.7585

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5167589E-03  (-0.5909171E-03)
 number of electron     896.0000367 magnetization 
 augmentation part      199.8780856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1088  2.1088  1.8243  1.8243  1.7632  1.2828  1.2828  1.1738  1.1738  0.9497
  0.9497  0.9885  0.8627  0.8627  0.7565  0.6919  0.6919  0.5707  0.5707  0.5254
  0.5254  0.3412  0.3412  0.3844  0.3844  0.2345  0.4151  0.4151  0.2790  0.2790
  0.4856  0.4856  0.4163  0.4163  0.4152  0.4152  0.3607  0.3607  0.3588

  free energy =  -0.143071580249E+04  energy without entropy=  -0.143069290709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1396
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2311: real time    2.2638
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2946: real time    2.3622

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5069028E-04  (-0.6339631E-04)
 number of electron     896.0000367 magnetization 
 augmentation part      199.8780856 magnetization 

  free energy =  -0.143071585318E+04  energy without entropy=  -0.143069295194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17364.68232-17329.23204-17022.72549  -277.76167  -338.20683  -404.46388
  Hartree  2447.38188  2427.45548  2626.75900  -206.08994  -308.42084  -309.94984
  E(xc)   -3992.14973 -3995.22241 -3996.91276     1.62357    -1.38563    -4.34862
  Local    2621.26607  2617.71052  2112.84764   483.33794   659.81396   718.46245
  n-local -2687.86581 -2687.86581 -2687.86581     0.00000     0.00000     0.00000
  augment  1410.00750  1410.00750  1410.00750     0.00000     0.00000     0.00000
  Kinetic 10523.50741 10508.97915 10523.09634    -0.04679    -1.72080     2.82512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.16648   -23.79907   -10.42506     1.06312    10.07986     2.52524
  in kB     -12.90471   -16.90587    -7.40553     0.75520     7.16031     1.79382
  external pressure =      -12.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.33 kB
  Total+kin.     6.091      -1.042      13.945      -0.309       6.078       0.980


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.71585318 eV

  energy  without entropy=    -1430.69295194  energy(sigma->0) =    -1430.70821943
 
 d Force = 0.2473199E+00[ 0.967E-01, 0.398E+00]  d Energy = 0.2470115E+00 0.308E-03
 d Force = 0.4734012E+01[ 0.242E+01, 0.705E+01]  d Ewald  = 0.4734182E+01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.715853  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.317166 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5283: real time    0.5836
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4630.92       4578.19

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4940: real time   15.8624


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0853
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7673: real time    3.7676
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8979: real time    3.9431

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1978591E+00  (-0.5114345E-02)
 number of electron     896.0000436 magnetization 
 augmentation part      199.8640907 magnetization 

  free energy =  -0.143091366155E+04  energy without entropy=  -0.143088351453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0694
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6673: real time    3.6676
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7985: real time    3.8317

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8667261E-02  (-0.9323260E-02)
 number of electron     896.0000436 magnetization 
 augmentation part      199.8598406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.0351  2.0351  1.8204  1.8204  1.2547  1.2547  1.1636  1.1636  1.0616  1.0616
  0.9637  0.9637  0.8031  0.8031  0.7128  0.5875  0.5875  0.5625  0.4842  0.4842
  0.4224  0.4224  0.3285  0.3285  0.2504  0.2673  0.3858  0.3858  0.4939  0.3225
  0.3339  0.4109  0.4109  0.3555  0.4040  0.4373

  free energy =  -0.143092232881E+04  energy without entropy=  -0.143089227640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0818
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5016: real time    3.5020
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6323: real time    3.6777

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4096106E-03  (-0.5202112E-03)
 number of electron     896.0000436 magnetization 
 augmentation part      199.8596613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.0427  2.0427  1.8091  1.8091  1.2576  1.2576  1.2085  1.2085  1.0189  1.0189
  1.0367  1.0367  0.7866  0.7866  0.7182  0.5865  0.5865  0.3093  0.3093  0.5268
  0.5268  0.4054  0.4054  0.4359  0.4359  0.5337  0.5337  0.3669  0.3669  0.2714
  0.2863  0.3240  0.3240  0.4104  0.4104  0.3691  0.4241

  free energy =  -0.143092273842E+04  energy without entropy=  -0.143089275743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0664
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2395: real time    2.2397
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3024: real time    2.3338

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4168896E-04  (-0.5380940E-04)
 number of electron     896.0000436 magnetization 
 augmentation part      199.8596613 magnetization 

  free energy =  -0.143092278011E+04  energy without entropy=  -0.143089270797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.24530-17317.35363-17036.53183  -277.16481  -345.77177  -407.47982
  Hartree  2446.65283  2435.01504  2617.11078  -205.96356  -311.49855  -309.85578
  E(xc)   -3991.75942 -3994.84178 -3996.47950     1.59509    -1.24776    -4.25245
  Local    2622.77028  2597.74839  2135.25400   482.80210   669.27609   721.39693
  n-local -2687.30448 -2687.30448 -2687.30448     0.00000     0.00000     0.00000
  augment  1409.99593  1409.99593  1409.99593     0.00000     0.00000     0.00000
  Kinetic 10522.20289 10507.41485 10522.04964     0.04459    -1.19828     2.17312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.31877   -24.95718   -11.53695     1.31341     9.55973     1.98199
  in kB     -13.72325   -17.72854    -8.19536     0.93299     6.79083     1.40793
  external pressure =      -13.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.51 kB
  Total+kin.     5.255      -1.695      12.975      -0.190       5.827       0.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.92278011 eV

  energy  without entropy=    -1430.89270797  energy(sigma->0) =    -1430.91275606
 
 d Force = 0.2075564E+00[ 0.578E-01, 0.357E+00]  d Energy = 0.2069269E+00 0.629E-03
 d Force = 0.3490458E+01[ 0.115E+01, 0.583E+01]  d Ewald  = 0.3490787E+01-0.330E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.922780  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.524093 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5386: real time    0.5895
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4627.97       4581.56

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6100: real time   15.8982


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0642
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7305: real time    3.7309
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.8867

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1598726E+00  (-0.5287205E-02)
 number of electron     896.0000415 magnetization 
 augmentation part      199.8471012 magnetization 

  free energy =  -0.143108261105E+04  energy without entropy=  -0.143104075824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0686
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6581: real time    3.6584
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8226

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8388386E-02  (-0.9065134E-02)
 number of electron     896.0000415 magnetization 
 augmentation part      199.8414109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.0368  2.0368  1.7552  1.7552  1.5248  1.1611  1.1611  1.2208  1.2208  1.1563
  1.1563  0.9780  0.8185  0.8185  0.6683  0.6683  0.5633  0.5633  0.5986  0.5986
  0.2707  0.2707  0.2329  0.4285  0.4285  0.4776  0.4776  0.3831  0.3831  0.3175
  0.3175  0.4823  0.4823  0.4268  0.4268  0.3897  0.3897  0.4173  0.3567

  free energy =  -0.143109099944E+04  energy without entropy=  -0.143104937927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0747
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4464: real time    3.4468
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5893: real time    3.6183

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3986775E-03  (-0.5271731E-03)
 number of electron     896.0000415 magnetization 
 augmentation part      199.8430415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.0264  2.0264  1.7562  1.5522  1.5522  1.2444  1.2444  1.0266  1.0266  1.0695
  0.9838  0.7150  0.7150  0.7517  0.7517  0.5593  0.5593  0.4395  0.4395  0.5151
  0.5151  0.5476  0.5177  0.4291  0.4291  0.3237  0.3237  0.2887  0.2887  0.2961
  0.3938  0.3938  0.4009  0.3668  0.3668

  free energy =  -0.143109139811E+04  energy without entropy=  -0.143104974082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0680
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2526: real time    2.2529
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3244: real time    2.3486

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3514314E-04  (-0.6363439E-04)
 number of electron     896.0000415 magnetization 
 augmentation part      199.8430415 magnetization 

  free energy =  -0.143109143326E+04  energy without entropy=  -0.143104972875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5683: real time    0.5685
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0479
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.73888-17304.42528-17051.15532  -275.92625  -353.26423  -409.73182
  Hartree  2446.33448  2443.53637  2607.41453  -205.38704  -314.53692  -309.04213
  E(xc)   -3991.39883 -3994.47635 -3996.04617     1.57126    -1.11503    -4.14306
  Local    2622.99280  2575.84156  2158.49982   481.16791   678.61948   722.82308
  n-local -2686.74741 -2686.74741 -2686.74741     0.00000     0.00000     0.00000
  augment  1409.97428  1409.97428  1409.97428     0.00000     0.00000     0.00000
  Kinetic 10520.88611 10506.10333 10521.04146     0.05129    -0.67229     1.50870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.32894   -25.82498   -12.65029     1.47717     9.03101     1.41478
  in kB     -14.44083   -18.34499    -8.98624     1.04932     6.41525     1.00500
  external pressure =      -13.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.79 kB
  Total+kin.     4.538      -2.141      11.985      -0.112       5.575      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.09143326 eV

  energy  without entropy=    -1431.04972875  energy(sigma->0) =    -1431.07753176
 
 d Force = 0.1692772E+00[ 0.214E-01, 0.317E+00]  d Energy = 0.1686531E+00 0.624E-03
 d Force = 0.2188194E+01[-0.170E+00, 0.455E+01]  d Ewald  = 0.2188683E+01-0.489E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1614


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0439

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.091433  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.692746 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5350: real time    0.5974
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4626.14       4583.39

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5352: real time   16.0080


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0680
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6890: real time    3.6893
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8194: real time    3.8473

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1262581E+00  (-0.5648184E-02)
 number of electron     896.0000302 magnetization 
 augmentation part      199.8303981 magnetization 

  free energy =  -0.143121765622E+04  energy without entropy=  -0.143116307208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6526: real time    3.6529
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8153

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7772284E-02  (-0.8454524E-02)
 number of electron     896.0000302 magnetization 
 augmentation part      199.8261834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.0631  2.0631  1.7550  1.5411  1.5411  1.2484  1.2484  1.2485  1.2485  0.9591
  0.9591  0.8138  0.8138  0.7301  0.7301  0.5351  0.5351  0.6003  0.6003  0.4691
  0.4691  0.5703  0.5434  0.3641  0.3641  0.4154  0.4154  0.2487  0.3000  0.3000
  0.3960  0.3960  0.3115  0.3682  0.3682  0.4185  0.3963

  free energy =  -0.143122542851E+04  energy without entropy=  -0.143117082441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0672
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4434: real time    3.4437
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5734: real time    3.6053

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3873031E-03  (-0.5014550E-03)
 number of electron     896.0000302 magnetization 
 augmentation part      199.8273945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.0610  2.0610  1.8409  1.4590  1.4590  1.4528  1.4528  1.2025  1.2025  0.9545
  0.9545  0.8819  0.8819  0.7310  0.7310  0.6941  0.6941  0.5484  0.5484  0.5660
  0.5419  0.4541  0.4541  0.2584  0.2913  0.2913  0.3448  0.3448  0.4176  0.4176
  0.3645  0.3645  0.4060  0.4060  0.3413  0.4037  0.3937  0.3937

  free energy =  -0.143122581581E+04  energy without entropy=  -0.143117131385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0678
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.1949: real time    2.1951
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2672: real time    2.2912

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3223855E-04  (-0.5896060E-04)
 number of electron     896.0000302 magnetization 
 augmentation part      199.8273945 magnetization 

  free energy =  -0.143122584805E+04  energy without entropy=  -0.143117122443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.17693-17290.60994-17066.38546  -274.00134  -360.60969  -411.21284
  Hartree  2446.72606  2452.78172  2597.61345  -204.23148  -317.63083  -307.59555
  E(xc)   -3991.07296 -3994.13305 -3995.61568     1.54865    -0.98805    -4.02611
  Local    2621.62810  2552.37932  2182.46963   478.18808   687.90943   722.80854
  n-local -2686.27837 -2686.27837 -2686.27837     0.00000     0.00000     0.00000
  augment  1409.94426  1409.94426  1409.94426     0.00000     0.00000     0.00000
  Kinetic 10519.54939 10505.09720 10520.00480     0.00378    -0.14850     0.86277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.31193   -26.45035   -13.87884     1.50770     8.53236     0.83682
  in kB     -15.13910   -18.78922    -9.85895     1.07101     6.06103     0.59444
  external pressure =      -14.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.11 kB
  Total+kin.     3.861      -2.417      10.896      -0.107       5.349      -0.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.22584805 eV

  energy  without entropy=    -1431.17122443  energy(sigma->0) =    -1431.20764018
 
 d Force = 0.1350884E+00[-0.103E-01, 0.280E+00]  d Energy = 0.1344148E+00 0.674E-03
 d Force = 0.8525811E+00[-0.152E+01, 0.322E+01]  d Ewald  = 0.8532149E+00-0.634E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.225848  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.827161 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5409: real time    0.5942
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4629.80       4579.88

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4238: real time   15.6628


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1272
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7231: real time    3.7501
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8531: real time    3.9682

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9754088E-01  (-0.5453484E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8150590 magnetization 

  free energy =  -0.143132335669E+04  energy without entropy=  -0.143125771482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0722
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6404: real time    3.6408
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7719: real time    3.8078

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8076946E-02  (-0.8780935E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8116606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  2.0873  1.7617  1.7617  1.5458  1.5458  1.3079  1.3079  0.9445  0.9445  0.9852
  0.7171  0.7171  0.8245  0.8245  0.7411  0.6332  0.6332  0.5328  0.5328  0.3877
  0.3877  0.2071  0.4568  0.4568  0.3008  0.3008  0.2784  0.3157  0.4825  0.4362
  0.4362  0.3981  0.3981  0.4002  0.4002

  free energy =  -0.143133143364E+04  energy without entropy=  -0.143126573706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0688
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4091: real time    3.4095
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5495: real time    3.5735

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3952968E-03  (-0.5336095E-03)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8120391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  2.1118  1.7835  1.7835  1.5473  1.5473  1.3273  1.3273  0.9553  0.9553  1.0161
  0.7029  0.7029  0.8066  0.7552  0.7552  0.6858  0.6858  0.5221  0.5221  0.3897
  0.3897  0.2069  0.4654  0.4654  0.2747  0.2747  0.4898  0.4898  0.4233  0.4233
  0.3485  0.3485  0.3294  0.3789  0.3789  0.3992

  free energy =  -0.143133182893E+04  energy without entropy=  -0.143126628907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0669
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2822: real time    2.2825
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3463: real time    2.3778

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3198322E-04  (-0.6381943E-04)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8120391 magnetization 

  free energy =  -0.143133186092E+04  energy without entropy=  -0.143126633727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2018: real time    0.2019
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17364.59181-17276.07999-17082.01086  -271.36201  -367.73047  -411.90271
  Hartree  2447.44462  2462.76110  2587.76820  -202.56130  -320.67950  -305.31325
  E(xc)   -3990.78704 -3993.81465 -3995.18686     1.52651    -0.87269    -3.89996
  Local    2619.05375  2527.47701  2206.90769   473.89659   696.95873   721.15269
  n-local -2685.84888 -2685.84888 -2685.84888     0.00000     0.00000     0.00000
  augment  1409.89948  1409.89948  1409.89948     0.00000     0.00000     0.00000
  Kinetic 10518.21914 10504.42616 10518.89400    -0.09168     0.39349     0.25855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.24222   -26.81125   -15.20871     1.40811     8.06957     0.29532
  in kB     -15.79995   -19.04559   -10.80363     1.00026     5.73228     0.20979
  external pressure =      -15.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.49 kB
  Total+kin.     3.243      -2.508       9.721      -0.170       5.150      -0.970


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.33186092 eV

  energy  without entropy=    -1431.26633727  energy(sigma->0) =    -1431.31001970
 
 d Force = 0.1066194E+00[-0.362E-01, 0.249E+00]  d Energy = 0.1060129E+00 0.607E-03
 d Force =-0.4903822E+00[-0.287E+01, 0.189E+01]  d Ewald  =-0.4896002E+00-0.782E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.331861  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.933173 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5449: real time    0.6281
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4632.19       4573.55

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5042: real time   15.8910


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0724
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7026: real time    3.7030
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8325: real time    3.8642

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7522869E-01  (-0.5784690E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.8003233 magnetization 

  free energy =  -0.143140705763E+04  energy without entropy=  -0.143133536600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0716
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6405: real time    3.6408
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8070

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8836724E-02  (-0.9597279E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7995985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7536
  2.1162  1.8808  1.8808  1.5428  1.5428  1.3857  1.3857  0.9997  0.9997  0.9129
  0.9129  0.7485  0.7485  0.8286  0.7426  0.7426  0.7441  0.5783  0.5783  0.3666
  0.3666  0.2381  0.4503  0.4503  0.4348  0.4348  0.2786  0.4685  0.4685  0.3085
  0.4024  0.4024  0.3463  0.3463  0.4067  0.4067  0.3792  0.4075

  free energy =  -0.143141589435E+04  energy without entropy=  -0.143134425957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0709
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4466: real time    3.4469
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5861: real time    3.6133

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4177396E-03  (-0.5682259E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7985635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  2.1042  1.9337  1.9337  1.5418  1.5418  1.3793  1.3793  0.9952  0.9952  0.9990
  0.9990  0.7665  0.7665  0.7495  0.7495  0.6144  0.6144  0.8121  0.7885  0.4593
  0.4593  0.3803  0.3803  0.2407  0.4927  0.4927  0.2627  0.3807  0.3807  0.3093
  0.3347  0.3347  0.4025  0.4025  0.4569  0.4569  0.3904  0.3904  0.4226

  free energy =  -0.143141631209E+04  energy without entropy=  -0.143134460057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0687
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2414: real time    2.2416
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3053: real time    2.3378

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3786467E-04  (-0.6153120E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7985635 magnetization 

  free energy =  -0.143141634995E+04  energy without entropy=  -0.143134463825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.03213-17261.01347-17097.82435  -267.99666  -374.54379  -411.76808
  Hartree  2449.13990  2473.29419  2578.12450  -200.19291  -323.69747  -302.58255
  E(xc)   -3990.53541 -3993.51900 -3994.75763     1.50614    -0.76887    -3.77087
  Local    2614.74261  2501.57593  2231.44170   468.10348   705.71169   718.21803
  n-local -2685.51176 -2685.51176 -2685.51176     0.00000     0.00000     0.00000
  augment  1409.85598  1409.85598  1409.85598     0.00000     0.00000     0.00000
  Kinetic 10516.92763 10504.12542 10517.72599    -0.22143     0.93725    -0.27091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.04466   -26.82418   -16.57706     1.19861     7.63882    -0.17438
  in kB     -16.36996   -19.05478   -11.77565     0.85144     5.42630    -0.12387
  external pressure =      -15.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.96 kB
  Total+kin.     2.737      -2.356       8.507      -0.287       4.974      -1.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.41634995 eV

  energy  without entropy=    -1431.34463825  energy(sigma->0) =    -1431.39244605
 
 d Force = 0.8499000E-01[-0.550E-01, 0.225E+00]  d Energy = 0.8448904E-01 0.501E-03
 d Force =-0.1814004E+01[-0.420E+01, 0.572E+00]  d Ewald  =-0.1813092E+01-0.912E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.416350  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.017663 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5323: real time    0.5823
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4628.53       4574.67

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4740: real time   15.7144


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0660
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7063: real time    3.7066
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8387: real time    3.8630

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6093638E-01  (-0.5501875E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.7887736 magnetization 

  free energy =  -0.143147724847E+04  energy without entropy=  -0.143140571440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0647
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8121

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8821159E-02  (-0.9532726E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.7875876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  1.9790  1.9790  1.9765  1.6102  1.2905  1.2905  1.1487  1.1487  1.0000  1.0000
  0.8824  0.8824  0.7547  0.7547  0.7010  0.6156  0.6156  0.4037  0.4037  0.4881
  0.4881  0.5245  0.5245  0.2393  0.3118  0.3118  0.4300  0.4300  0.3951  0.3951
  0.2977  0.4607  0.3547  0.3547  0.4095  0.4095

  free energy =  -0.143148606963E+04  energy without entropy=  -0.143141472314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0657
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3907: real time    3.3910
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5293: real time    3.5517

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4223551E-03  (-0.5607365E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.7856876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.0071  1.9730  1.9730  1.7855  1.5104  1.1791  1.1791  1.1063  0.9905  0.9905
  0.8719  0.8719  0.7193  0.7193  0.7265  0.6763  0.6763  0.4040  0.4040  0.5110
  0.5110  0.5300  0.5300  0.4783  0.4783  0.2333  0.3508  0.3508  0.3599  0.3599
  0.2932  0.4005  0.4005  0.3549  0.3549  0.4008  0.4008

  free energy =  -0.143148649198E+04  energy without entropy=  -0.143141518185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0628
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3218: real time    2.3221
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3940: real time    2.4127

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4552132E-04  (-0.6626090E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.7856876 magnetization 

  free energy =  -0.143148653751E+04  energy without entropy=  -0.143141520919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.55966-17245.58870-17113.62680  -263.91103  -380.96444  -410.76705
  Hartree  2450.91805  2484.32292  2568.72323  -197.23581  -326.58271  -299.09260
  E(xc)   -3990.32454 -3993.25300 -3994.33110     1.48838    -0.67841    -3.64345
  Local    2609.52505  2474.80902  2255.78018   460.94287   714.01578   713.61285
  n-local -2685.23007 -2685.23007 -2685.23007     0.00000     0.00000     0.00000
  augment  1409.79224  1409.79224  1409.79224     0.00000     0.00000     0.00000
  Kinetic 10515.69441 10504.16794 10516.42164    -0.39067     1.48190    -0.69146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.81601   -26.61113   -18.10216     0.89373     7.27212    -0.58170
  in kB     -16.91790   -18.90343   -12.85902     0.63487     5.16581    -0.41322
  external pressure =      -16.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.47 kB
  Total+kin.     2.274      -2.051       7.172      -0.449       4.843      -1.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.48653751 eV

  energy  without entropy=    -1431.41520919  energy(sigma->0) =    -1431.46276140
 
 d Force = 0.7059049E-01[-0.668E-01, 0.208E+00]  d Energy = 0.7018755E-01 0.403E-03
 d Force =-0.3095777E+01[-0.548E+01,-0.711E+00]  d Ewald  =-0.3094793E+01-0.984E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.486538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.087850 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5355: real time    0.5879
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4631.91       4578.47

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4995: real time   15.7315


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0625
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7572: real time    3.7575
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8863: real time    3.9106

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5229555E-01  (-0.6081715E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.7750089 magnetization 

  free energy =  -0.143153878753E+04  energy without entropy=  -0.143147391968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0423
     EDDAV:  cpu time    3.6737: real time    3.6745
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8507

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9651948E-02  (-0.1030217E-01)
 number of electron     895.9999945 magnetization 
 augmentation part      199.7749803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.0969  1.9331  1.9331  1.7900  1.5250  1.1610  1.1610  1.0650  1.0148  1.0148
  0.9544  0.9544  0.7980  0.7980  0.7316  0.6745  0.6745  0.6847  0.6483  0.6483
  0.3774  0.3774  0.4809  0.4809  0.4986  0.4986  0.3361  0.3361  0.2671  0.2671
  0.4098  0.4098  0.3981  0.3981  0.4034  0.4034  0.3491  0.3714  0.3809

  free energy =  -0.143154843948E+04  energy without entropy=  -0.143148351455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4531: real time    3.4535
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5901: real time    3.6097

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4725832E-03  (-0.6109280E-03)
 number of electron     895.9999945 magnetization 
 augmentation part      199.7744626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  1.9251  1.9251  1.8949  1.8949  1.2163  1.1251  1.1251  1.0001  1.0001  0.8704
  0.8704  0.9384  0.8078  0.8078  0.7482  0.5810  0.5810  0.1794  0.3843  0.3843
  0.5531  0.5159  0.5159  0.4479  0.4479  0.3824  0.3824  0.2965  0.2965  0.2907
  0.3728  0.3728  0.4008  0.3964  0.3964

  free energy =  -0.143154891207E+04  energy without entropy=  -0.143148395124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0657
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3184: real time    2.3187
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3872: real time    2.4120

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4493222E-04  (-0.7108382E-04)
 number of electron     895.9999945 magnetization 
 augmentation part      199.7744626 magnetization 

  free energy =  -0.143154895700E+04  energy without entropy=  -0.143148403936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17354.25186-17229.98123-17129.23173  -259.12818  -386.90430  -408.85188
  Hartree  2453.24617  2495.88343  2559.77493  -193.79967  -329.41970  -295.15338
  E(xc)   -3990.14602 -3993.00899 -3993.91127     1.47411    -0.60154    -3.52294
  Local    2603.06717  2447.40357  2279.58596   452.54567   721.90301   707.59908
  n-local -2685.00859 -2685.00859 -2685.00859     0.00000     0.00000     0.00000
  augment  1409.71704  1409.71704  1409.71704     0.00000     0.00000     0.00000
  Kinetic 10514.52155 10504.48015 10515.05105    -0.59135     2.01680    -0.97926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.48602   -26.14610   -19.65408     0.50059     6.99426    -0.90838
  in kB     -17.39385   -18.57310   -13.96144     0.35560     4.96843    -0.64528
  external pressure =      -16.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.05 kB
  Total+kin.     1.905      -1.577       5.812      -0.652       4.771      -1.965


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.54895700 eV

  energy  without entropy=    -1431.48403936  energy(sigma->0) =    -1431.52731779
 
 d Force = 0.6293254E-01[-0.726E-01, 0.198E+00]  d Energy = 0.6241949E-01 0.513E-03
 d Force =-0.4311466E+01[-0.669E+01,-0.193E+01]  d Ewald  =-0.4310433E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.548957  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.150270 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5363: real time    0.5870
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4630.64       4576.64

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6316: real time   15.8524


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0636
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6812: real time    3.6816
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8356

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5199212E-01  (-0.5749152E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7661169 magnetization 

  free energy =  -0.143160090419E+04  energy without entropy=  -0.143154604304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0672
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6060: real time    3.6064
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7459: real time    3.7682

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8524027E-02  (-0.9187413E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7627206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.0450  2.0450  1.7924  1.7924  1.3698  1.1706  1.1706  0.9587  0.9587  1.0481
  1.0093  1.0093  0.8248  0.8248  0.7207  0.6258  0.6258  0.5395  0.5395  0.1679
  0.5849  0.4483  0.4483  0.4045  0.4045  0.3757  0.3757  0.2775  0.3142  0.3142
  0.4697  0.4098  0.4098  0.3682  0.3682  0.3768  0.4302

  free energy =  -0.143160942822E+04  energy without entropy=  -0.143155484924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0653
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4765: real time    3.4768
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6140: real time    3.6364

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4054282E-03  (-0.5608539E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7639687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  2.0386  2.0386  1.8032  1.8032  1.4508  0.9681  0.9681  1.0943  1.0943  1.0711
  1.0711  1.0238  0.8586  0.8586  0.7014  0.7014  0.6889  0.1600  0.5201  0.5201
  0.5709  0.4369  0.4369  0.2747  0.3023  0.3023  0.3965  0.3965  0.4560  0.4560
  0.4189  0.4189  0.3760  0.3760  0.3697  0.3963  0.3963  0.4269

  free energy =  -0.143160983364E+04  energy without entropy=  -0.143155497039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0639
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3098: real time    2.3101
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3767: real time    2.4023

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3758070E-04  (-0.6569741E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7639687 magnetization 

  free energy =  -0.143160987122E+04  energy without entropy=  -0.143155519346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.19728-17214.36289-17144.46499  -253.68926  -392.27264  -405.97219
  Hartree  2456.13804  2507.46759  2551.28418  -189.69730  -332.15047  -290.60517
  E(xc)   -3990.00137 -3992.79029 -3993.50073     1.46430    -0.53988    -3.40881
  Local    2595.38333  2420.02680  2302.67040   442.77965   729.22011   700.00844
  n-local -2684.84740 -2684.84740 -2684.84740     0.00000     0.00000     0.00000
  augment  1409.63166  1409.63166  1409.63166     0.00000     0.00000     0.00000
  Kinetic 10513.42081 10505.01851 10513.61897    -0.81196     2.53168    -1.13102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.10368   -25.48751   -21.23939     0.04543     6.78880    -1.10875
  in kB     -17.83261   -18.10526   -15.08758     0.03227     4.82248    -0.78761
  external pressure =      -17.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.68 kB
  Total+kin.     1.593      -0.979       4.426      -0.881       4.745      -2.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.60987122 eV

  energy  without entropy=    -1431.55519346  energy(sigma->0) =    -1431.59164530
 
 d Force = 0.6128612E-01[-0.727E-01, 0.195E+00]  d Energy = 0.6091423E-01 0.372E-03
 d Force =-0.5440880E+01[-0.781E+01,-0.307E+01]  d Ewald  =-0.5439840E+01-0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.609871  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.211184 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5310: real time    0.5783
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4631.06       4577.48

    ORTHCH:  cpu time    0.2570: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4878: real time   15.7036


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7240: real time    3.7244
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8521: real time    3.8764

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5556998E-01  (-0.6112671E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7555364 magnetization 

  free energy =  -0.143166540363E+04  energy without entropy=  -0.143162147033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0657
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6223: real time    3.6226
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7623: real time    3.7835

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8900017E-02  (-0.9585624E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7544278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  2.0106  1.9623  1.9623  1.6309  1.6309  1.3653  1.1858  1.0794  1.0794  0.9385
  0.9385  0.7907  0.7193  0.7193  0.5297  0.5297  0.3377  0.3377  0.2435  0.4807
  0.4807  0.5084  0.5084  0.4459  0.4459  0.3815  0.3815  0.2849  0.4737  0.3220
  0.3684  0.3684  0.3734  0.4198  0.4059

  free energy =  -0.143167430365E+04  energy without entropy=  -0.143163036074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0613
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4529: real time    3.4532
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5824: real time    3.6090

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4234479E-03  (-0.5811681E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7541595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.0549  2.0549  1.9414  1.6713  1.6713  1.3872  1.1401  1.1150  1.1150  0.9276
  0.9276  0.6706  0.6706  0.7750  0.6630  0.6630  0.5667  0.5667  0.4718  0.4718
  0.3078  0.3078  0.2389  0.3617  0.3617  0.4570  0.4570  0.4691  0.4691  0.3341
  0.3341  0.3912  0.3912  0.3147  0.3734  0.4100

  free energy =  -0.143167472709E+04  energy without entropy=  -0.143163056949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0647
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2884: real time    2.2886
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3610: real time    2.3815

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4385147E-04  (-0.6970294E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7541595 magnetization 

  free energy =  -0.143167477094E+04  energy without entropy=  -0.143163057945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5697: real time    0.5699
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.49560-17198.89859-17159.16865  -247.65331  -396.97866  -402.07865
  Hartree  2459.21604  2519.18017  2543.17997  -185.22694  -334.54627  -285.57874
  E(xc)   -3989.88559 -3992.59076 -3993.10125     1.45881    -0.48804    -3.30428
  Local    2586.89814  2392.68857  2324.90698   432.03927   735.68552   690.91773
  n-local -2684.74456 -2684.74456 -2684.74456     0.00000     0.00000     0.00000
  augment  1409.54008  1409.54008  1409.54008     0.00000     0.00000     0.00000
  Kinetic 10512.40749 10505.70911 10512.19193    -1.04855     2.99947    -1.15057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.69549   -24.74747   -22.82699    -0.43073     6.67202    -1.19453
  in kB     -18.25300   -17.57957   -16.21534    -0.30597     4.73953    -0.84854
  external pressure =      -17.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.34 kB
  Total+kin.     1.318      -0.337       3.038      -1.111       4.773      -2.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.67477094 eV

  energy  without entropy=    -1431.63057945  energy(sigma->0) =    -1431.66004044
 
 d Force = 0.6508818E-01[-0.677E-01, 0.198E+00]  d Energy = 0.6489972E-01 0.188E-03
 d Force =-0.6463155E+01[-0.881E+01,-0.411E+01]  d Ewald  =-0.6462162E+01-0.993E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.674771  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.276084 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5323: real time    0.5811
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4627.97       4577.48

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5219: real time   15.7312


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0618
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7615: real time    3.7618
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9140

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6480635E-01  (-0.5281374E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7487818 magnetization 

  free energy =  -0.143173953344E+04  energy without entropy=  -0.143170270736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0666
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6680: real time    3.6684
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8292

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8589588E-02  (-0.9246081E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7466298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.0566  2.0566  2.0638  1.6670  1.6670  1.4219  1.1103  1.1103  0.9036  0.9036
  0.9989  0.9989  0.9925  0.8459  0.7367  0.7367  0.4826  0.4826  0.3018  0.3018
  0.4801  0.4801  0.2406  0.5346  0.5346  0.3086  0.3086  0.3809  0.3809  0.3232
  0.4414  0.4414  0.4158  0.4158  0.3630  0.4661  0.4065  0.4348

  free energy =  -0.143174812303E+04  energy without entropy=  -0.143171115720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4868: real time    3.4872
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0083: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time    3.6192: real time    3.6536

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4226915E-03  (-0.5424491E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7464438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.0683  2.0683  1.9861  1.6789  1.6789  1.4228  1.2278  1.2278  1.1029  1.1029
  0.9197  0.9197  0.8211  0.8211  0.7866  0.7866  0.4760  0.4760  0.3093  0.3093
  0.6229  0.5076  0.5076  0.4779  0.4779  0.2372  0.3104  0.3104  0.3658  0.3658
  0.4659  0.4659  0.4046  0.4046  0.3220  0.3642  0.4279  0.4279  0.4172

  free energy =  -0.143174854572E+04  energy without entropy=  -0.143171193899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0614
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1941: real time    2.1943
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2647: real time    2.2830

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5027279E-04  (-0.5785129E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7464438 magnetization 

  free energy =  -0.143174859600E+04  energy without entropy=  -0.143171191228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.25684-17183.74281-17173.20261  -241.09667  -400.93144  -397.12779
  Hartree  2462.52475  2530.83538  2535.94221  -180.25352  -336.71037  -279.96651
  E(xc)   -3989.79563 -3992.41516 -3992.71802     1.45617    -0.44997    -3.21096
  Local    2577.70614  2365.79483  2345.74755   420.27057   741.31996   680.18301
  n-local -2684.70617 -2684.70617 -2684.70617     0.00000     0.00000     0.00000
  augment  1409.43210  1409.43210  1409.43210     0.00000     0.00000     0.00000
  Kinetic 10511.47007 10506.50850 10510.80110    -1.30624     3.41366    -1.06309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.25706   -23.92483   -24.33533    -0.92968     6.64185    -1.18534
  in kB     -18.65192   -16.99520   -17.28680    -0.66040     4.71809    -0.84202
  external pressure =      -17.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.05 kB
  Total+kin.     1.083       0.345       1.711      -1.346       4.852      -2.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.74859600 eV

  energy  without entropy=    -1431.71191228  energy(sigma->0) =    -1431.73636809
 
 d Force = 0.7408217E-01[-0.574E-01, 0.206E+00]  d Energy = 0.7382505E-01 0.257E-03
 d Force =-0.7361240E+01[-0.969E+01,-0.503E+01]  d Ewald  =-0.7360328E+01-0.912E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.748596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.349909 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5268: real time    0.5746
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4630.36       4579.73

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5295: real time   15.7365


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6965: real time    3.6969
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8224: real time    3.8474

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7877939E-01  (-0.5033765E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7404595 magnetization 

  free energy =  -0.143182732511E+04  energy without entropy=  -0.143179248630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0657
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6754: real time    3.6757
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    3.8371

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8278541E-02  (-0.8945783E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7388219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.1007  2.1007  2.0245  1.6828  1.3386  1.3386  1.2086  1.2086  1.0285  1.0285
  0.8579  0.8579  0.8705  0.7737  0.5655  0.5655  0.6629  0.5725  0.5725  0.1697
  0.5292  0.4438  0.4438  0.2535  0.4870  0.3988  0.3988  0.3309  0.3309  0.3997
  0.3997  0.3230  0.3920  0.3920  0.3696  0.3477

  free energy =  -0.143183560365E+04  energy without entropy=  -0.143180076958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0728
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5782: real time    3.6025

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3856430E-03  (-0.5424109E-03)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7391038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1634  2.1634  1.7961  1.7961  1.3249  1.3249  1.2890  1.2890  1.0052  1.0052
  0.8604  0.8604  0.8203  0.8203  0.6715  0.6715  0.5302  0.5302  0.6690  0.1604
  0.5058  0.5058  0.2424  0.4039  0.4039  0.4371  0.4371  0.2834  0.3526  0.3526
  0.3800  0.3800  0.4427  0.4051  0.4051  0.3579  0.3448

  free energy =  -0.143183598929E+04  energy without entropy=  -0.143180128180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2490: real time    2.2492
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3215: real time    2.3394

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3773271E-04  (-0.6351785E-04)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7391038 magnetization 

  free energy =  -0.143183602703E+04  energy without entropy=  -0.143180134040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.60171-17169.03634-17186.44465  -234.11184  -404.04249  -391.08561
  Hartree  2466.17074  2542.40131  2529.17060  -175.05398  -338.56440  -274.03999
  E(xc)   -3989.72850 -3992.25981 -3992.35617     1.45677    -0.42101    -3.12744
  Local    2567.78887  2339.49336  2365.43152   407.87799   745.99003   668.09198
  n-local -2684.70800 -2684.70800 -2684.70800     0.00000     0.00000     0.00000
  augment  1409.31484  1409.31484  1409.31484     0.00000     0.00000     0.00000
  Kinetic 10510.63698 10507.39060 10509.48992    -1.56379     3.75024    -0.88690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.75826   -23.03552   -25.73342    -1.39485     6.71237    -1.04797
  in kB     -19.00795   -16.36347   -18.27994    -0.99084     4.76819    -0.74443
  external pressure =      -17.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.81 kB
  Total+kin.     0.905       1.054       0.470      -1.554       4.989      -2.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.83602703 eV

  energy  without entropy=    -1431.80134040  energy(sigma->0) =    -1431.82446482
 
 d Force = 0.8770745E-01[-0.429E-01, 0.218E+00]  d Energy = 0.8743103E-01 0.276E-03
 d Force =-0.8120227E+01[-0.104E+02,-0.581E+01]  d Ewald  =-0.8119425E+01-0.802E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.836027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.437340 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5344: real time    0.5856
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4629.66       4579.73

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4882: real time   15.6923


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0648
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7195: real time    3.7198
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8485: real time    3.8744

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9767421E-01  (-0.5069811E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7340903 magnetization 

  free energy =  -0.143193366351E+04  energy without entropy=  -0.143189487276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0708
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6773: real time    3.6776
       DOS:  cpu time    0.0019: real time    0.0065
    CHARGE:  cpu time    0.0586: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8160: real time    3.8475

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7154366E-02  (-0.7840696E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7345581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  2.1499  2.1499  1.8556  1.8556  1.3179  1.3179  1.2911  1.2911  1.0356  1.0356
  0.9051  0.9051  0.9404  0.7911  0.7911  0.7448  0.7448  0.5468  0.5468  0.1447
  0.5108  0.5108  0.5107  0.5107  0.5215  0.2429  0.2798  0.2798  0.4142  0.4142
  0.3368  0.3368  0.3895  0.3895  0.3485  0.3960  0.3960  0.4017  0.3828

  free energy =  -0.143194081787E+04  energy without entropy=  -0.143190207720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.1163
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3918: real time    3.3921
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5313: real time    3.6031

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3656194E-03  (-0.4546397E-03)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7331441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.1715  2.1715  1.7567  1.7567  1.5379  1.0205  1.0205  1.1174  1.1174  0.8869
  0.8869  0.8977  0.6550  0.6550  0.7254  0.7254  0.6913  0.1962  0.1962  0.4870
  0.4870  0.4606  0.4606  0.2964  0.3385  0.3385  0.3947  0.3947  0.4139  0.4139
  0.4339  0.4339  0.3464  0.3708  0.3708

  free energy =  -0.143194118349E+04  energy without entropy=  -0.143190226497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1912: real time    2.1915
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2540: real time    2.2849

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3882655E-04  (-0.5679913E-04)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7331441 magnetization 

  free energy =  -0.143194122232E+04  energy without entropy=  -0.143190236678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.2016: real time    0.2017
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.65926-17154.90366-17198.79102  -226.80569  -406.22843  -383.92949
  Hartree  2469.98781  2553.61144  2523.39685  -169.51200  -340.13843  -267.62308
  E(xc)   -3989.67552 -3992.11851 -3992.01329     1.45929    -0.40226    -3.05187
  Local    2557.43430  2314.18852  2383.30567   394.86636   749.61683   654.45671
  n-local -2684.78887 -2684.78887 -2684.78887     0.00000     0.00000     0.00000
  augment  1409.19666  1409.19666  1409.19666     0.00000     0.00000     0.00000
  Kinetic 10509.87511 10508.30494 10508.25928    -1.82573     4.00974    -0.67072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.26126   -22.14097   -27.06620    -1.81777     6.85744    -0.81844
  in kB     -19.36526   -15.72802   -19.22670    -1.29127     4.87124    -0.58139
  external pressure =      -18.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.59 kB
  Total+kin.     0.739       1.744      -0.712      -1.732       5.161      -1.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.94122232 eV

  energy  without entropy=    -1431.90236678  energy(sigma->0) =    -1431.92827047
 
 d Force = 0.1054855E+00[-0.241E-01, 0.235E+00]  d Energy = 0.1051953E+00 0.290E-03
 d Force =-0.8729160E+01[-0.110E+02,-0.645E+01]  d Ewald  =-0.8728512E+01-0.648E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.941222  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.542535 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5176: real time    0.5686
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4631.91       4578.19

    ORTHCH:  cpu time    0.2555: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3987: real time   15.6811


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6882: real time    3.6885
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8167: real time    3.8464

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1198842E+00  (-0.4535408E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7302577 magnetization 

  free energy =  -0.143206106768E+04  energy without entropy=  -0.143201228060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6649: real time    3.6653
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8294

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6490415E-02  (-0.7116370E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7295378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.1901  2.1901  2.0167  2.0167  1.5756  1.1401  1.1401  1.1419  1.1419  0.9221
  0.9221  0.8737  0.6316  0.6316  0.7274  0.7274  0.6151  0.6151  0.2033  0.2033
  0.5729  0.5729  0.4651  0.4651  0.2753  0.2753  0.3751  0.3751  0.4483  0.4483
  0.3890  0.3890  0.3472  0.3741  0.3741  0.4093  0.4093

  free energy =  -0.143206755809E+04  energy without entropy=  -0.143201881819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0691
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3437: real time    3.3440
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4746: real time    3.5078

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3334486E-03  (-0.4089913E-03)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7295244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.2033  2.2033  2.0193  2.0193  1.5800  1.1381  1.1381  1.1619  1.1619  0.9402
  0.9402  0.8749  0.7366  0.7366  0.6533  0.6533  0.7090  0.7090  0.1873  0.4616
  0.4616  0.4904  0.4904  0.5302  0.2317  0.2677  0.3883  0.3883  0.2952  0.4337
  0.4337  0.4135  0.4135  0.3928  0.3928  0.3728  0.3728  0.3414

  free energy =  -0.143206789154E+04  energy without entropy=  -0.143201921504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1950: real time    2.1953
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2679: real time    2.2936

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3587444E-04  (-0.4877539E-04)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7295244 magnetization 

  free energy =  -0.143206792742E+04  energy without entropy=  -0.143201918184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0632: real time    0.0639
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.56556-17141.45123-17210.15640  -219.29551  -407.41619  -375.65043
  Hartree  2473.73980  2564.62280  2518.07451  -163.85970  -341.38585  -260.83441
  E(xc)   -3989.62879 -3991.99297 -3991.68674     1.46238    -0.39164    -2.98467
  Local    2547.02069  2289.79773  2399.88865   381.61232   752.11600   639.41281
  n-local -2684.97228 -2684.97228 -2684.97228     0.00000     0.00000     0.00000
  augment  1409.09202  1409.09202  1409.09202     0.00000     0.00000     0.00000
  Kinetic 10509.18939 10509.29347 10507.11761    -2.10206     4.18303    -0.44812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.75621   -21.24194   -28.27411    -2.18258     7.10535    -0.50481
  in kB     -19.71685   -15.08939   -20.08474    -1.55041     5.04734    -0.35860
  external pressure =      -18.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.41 kB
  Total+kin.     0.590       2.415      -1.790      -1.877       5.387      -1.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06792742 eV

  energy  without entropy=    -1432.01918184  energy(sigma->0) =    -1432.05167889
 
 d Force = 0.1270335E+00[-0.187E-02, 0.256E+00]  d Energy = 0.1267051E+00 0.328E-03
 d Force =-0.9181093E+01[-0.114E+02,-0.693E+01]  d Ewald  =-0.9180612E+01-0.481E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1390


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.067927  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.669240 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5176: real time    0.5867
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4627.97       4580.72

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2904: real time   15.5956


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0664
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6778: real time    3.6782
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8054: real time    3.8327

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1461151E+00  (-0.3733180E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7276589 magnetization 

  free energy =  -0.143221400662E+04  energy without entropy=  -0.143215150009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0687
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6641: real time    3.6644
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8263

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4962650E-02  (-0.5618757E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7236632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.0977  2.0769  1.8200  1.8200  1.7271  1.3269  0.9930  0.9930  0.8837  0.8837
  0.8905  0.8905  0.8919  0.1285  0.7205  0.6183  0.6183  0.4638  0.4638  0.5503
  0.4808  0.4808  0.3800  0.3800  0.2990  0.2990  0.4510  0.4102  0.4102  0.3520
  0.3520  0.3483  0.4157  0.4017  0.4017

  free energy =  -0.143221896927E+04  energy without entropy=  -0.143215637613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3719: real time    3.3722
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5126: real time    3.5329

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2476443E-03  (-0.3552771E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7252895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.0304  2.0304  2.0813  1.7437  1.7437  1.3741  1.0077  1.0077  1.0682  0.9217
  0.9217  0.8086  0.8086  0.7672  0.7672  0.1205  0.5696  0.5696  0.4708  0.4708
  0.3691  0.3691  0.5487  0.4533  0.4533  0.3023  0.3023  0.3921  0.3921  0.3528
  0.3528  0.4501  0.3594  0.4139  0.4064  0.4064

  free energy =  -0.143221921691E+04  energy without entropy=  -0.143215686387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0637
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.0951: real time    2.0954
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1590: real time    2.1863

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1935167E-04  (-0.4142685E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7252895 magnetization 

  free energy =  -0.143221923627E+04  energy without entropy=  -0.143215684163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0601
    FORLOC:  cpu time    0.0386: real time    0.0387
    FORNL :  cpu time    0.5702: real time    0.5704
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0642: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.46385-17128.76403-17220.47328  -211.70662  -407.54572  -366.25512
  Hartree  2477.56811  2575.16505  2513.69269  -158.18714  -342.16782  -253.76077
  E(xc)   -3989.58780 -3991.88541 -3991.38457     1.45989    -0.38837    -2.91942
  Local    2536.51438  2266.64233  2414.53959   368.30193   753.27317   623.10673
  n-local -2685.19399 -2685.19399 -2685.19399     0.00000     0.00000     0.00000
  augment  1408.98306  1408.98306  1408.98306     0.00000     0.00000     0.00000
  Kinetic 10508.52185 10510.27441 10506.01967    -2.36795     4.27405    -0.28024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.28972   -20.41005   -29.44831    -2.49989     7.44531    -0.10882
  in kB     -20.09583   -14.49845   -20.91885    -1.77582     5.28884    -0.07730
  external pressure =      -18.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.20 kB
  Total+kin.     0.422       3.015      -2.827      -2.000       5.658      -1.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.21923627 eV

  energy  without entropy=    -1432.15684163  energy(sigma->0) =    -1432.19843805
 
 d Force = 0.1517103E+00[ 0.236E-01, 0.280E+00]  d Energy = 0.1513088E+00 0.401E-03
 d Force =-0.9472414E+01[-0.117E+02,-0.725E+01]  d Ewald  =-0.9472118E+01-0.296E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.219236  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.820549 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5184: real time    0.5718
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4632.47       4579.59

    ORTHCH:  cpu time    0.2569: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2119: real time   15.4461


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6263: real time    3.6266
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.7537: real time    3.7808

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1732959E+00  (-0.3101415E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7227641 magnetization 

  free energy =  -0.143239251285E+04  energy without entropy=  -0.143231462571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0664
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6844: real time    3.6850
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8139: real time    3.8462

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4742478E-02  (-0.5368362E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7203021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.2306  2.0904  1.8613  1.8613  1.7900  1.4099  1.2491  0.9731  0.9731  0.9940
  0.9940  0.7922  0.7922  0.8416  0.8416  0.1274  0.5763  0.5763  0.4609  0.4609
  0.5061  0.5061  0.5350  0.3014  0.3014  0.2938  0.3806  0.3806  0.4305  0.4305
  0.3768  0.3768  0.4631  0.4445  0.4445  0.3519  0.3984  0.4176

  free energy =  -0.143239725533E+04  energy without entropy=  -0.143231963889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3103: real time    3.3107
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4432: real time    3.4697

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2343332E-03  (-0.3302119E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7214180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.2303  2.0877  1.8963  1.8963  1.6924  1.4778  1.2396  1.0090  1.0090  0.9863
  0.9863  0.8779  0.8779  0.8606  0.8606  0.1241  0.6004  0.6004  0.5273  0.5273
  0.4562  0.4562  0.5510  0.3593  0.3593  0.3026  0.3026  0.2886  0.4221  0.4221
  0.4326  0.4326  0.4723  0.3961  0.3961  0.4359  0.4269  0.3738  0.3738

  free energy =  -0.143239748966E+04  energy without entropy=  -0.143231962758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0638
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1075: real time    2.1077
       DOS:  cpu time    0.0019: real time    0.9754
    --------------------------------------------
      LOOP:  cpu time    2.1793: real time    3.1835

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2504797E-04  (-0.4027061E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7214180 magnetization 

  free energy =  -0.143239751471E+04  energy without entropy=  -0.143231977414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.50127-17116.90546-17229.68954  -204.16803  -406.57432  -355.76647
  Hartree  2481.16899  2585.03441  2509.97218  -152.56642  -342.60275  -246.23713
  E(xc)   -3989.55004 -3991.78888 -3991.10134     1.45293    -0.39652    -2.85621
  Local    2526.30783  2244.92330  2427.46812   355.16532   753.12518   605.38639
  n-local -2685.44895 -2685.44895 -2685.44895     0.00000     0.00000     0.00000
  augment  1408.87926  1408.87926  1408.87926     0.00000     0.00000     0.00000
  Kinetic 10507.89940 10511.23963 10504.96692    -2.64589     4.30875    -0.19460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.87625   -19.69817   -30.58482    -2.76210     7.86033     0.33198
  in kB     -20.51248   -13.99275   -21.72618    -1.96208     5.58365     0.23583
  external pressure =      -18.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.03 kB
  Total+kin.     0.222       3.507      -3.818      -2.103       5.960      -0.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.39751471 eV

  energy  without entropy=    -1432.31977414  energy(sigma->0) =    -1432.37160119
 
 d Force = 0.1785322E+00[ 0.507E-01, 0.306E+00]  d Energy = 0.1782784E+00 0.254E-03
 d Force =-0.9604569E+01[-0.118E+02,-0.742E+01]  d Ewald  =-0.9604484E+01-0.855E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.397515  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.998827 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5284: real time    0.5840
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4634.02       4580.58

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.1247: real time   16.3531


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0622
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6865: real time    3.6868
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8123: real time    3.8378

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2011869E+00  (-0.2918338E-02)
 number of electron     896.0000058 magnetization 
 augmentation part      199.7191128 magnetization 

  free energy =  -0.143259867652E+04  energy without entropy=  -0.143250602113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6794: real time    3.6797
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8173: real time    3.8356

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5101410E-02  (-0.5737941E-02)
 number of electron     896.0000058 magnetization 
 augmentation part      199.7190184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.2161  2.0164  2.0164  1.7219  1.5232  1.1969  1.1969  1.1696  0.9599  0.9599
  0.7720  0.7720  0.8170  0.6842  0.6842  0.1586  0.6635  0.4513  0.4513  0.5475
  0.5475  0.2850  0.2850  0.4457  0.4457  0.5340  0.3267  0.3267  0.4037  0.4037
  0.3551  0.3930  0.3930  0.4322  0.4162  0.4162

  free energy =  -0.143260377793E+04  energy without entropy=  -0.143251134267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0705
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3779: real time    3.3782
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5170: real time    3.5431

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2365127E-03  (-0.3400887E-03)
 number of electron     896.0000058 magnetization 
 augmentation part      199.7184919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  2.1920  2.0514  2.0514  1.8331  1.4719  1.2283  1.1752  1.1752  0.9495  0.9495
  0.7903  0.7903  0.7162  0.7162  0.1677  0.7262  0.6670  0.5943  0.5943  0.4484
  0.4484  0.2847  0.2847  0.4195  0.4195  0.5042  0.5042  0.4645  0.4645  0.3106
  0.3812  0.3812  0.4232  0.4232  0.4289  0.3476  0.3589

  free energy =  -0.143260401444E+04  energy without entropy=  -0.143251150755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1346: real time    2.1348
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2061: real time    2.2319

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2148702E-04  (-0.3731169E-04)
 number of electron     896.0000058 magnetization 
 augmentation part      199.7184919 magnetization 

  free energy =  -0.143260403593E+04  energy without entropy=  -0.143251145943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5667: real time    0.5670
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.82760-17105.91705-17237.77028  -196.80665  -404.47845  -344.22364
  Hartree  2484.76805  2594.47292  2507.34038  -147.10117  -342.48527  -238.49141
  E(xc)   -3989.50006 -3991.69123 -3990.82841     1.44095    -0.41058    -2.79121
  Local    2516.44049  2224.54878  2438.27416   342.43008   751.45052   586.51489
  n-local -2685.69844 -2685.69844 -2685.69844     0.00000     0.00000     0.00000
  augment  1408.79528  1408.79528  1408.79528     0.00000     0.00000     0.00000
  Kinetic 10507.27622 10512.12892 10503.93821    -2.92125     4.27598    -0.22323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.37754   -18.99228   -31.58058    -2.95804     8.35221     0.78540
  in kB     -20.86858   -13.49132   -22.43353    -2.10127     5.93306     0.55792
  external pressure =      -18.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.21 kB
  Total+kin.     0.084       3.973      -4.688      -2.181       6.295      -0.538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.60403593 eV

  energy  without entropy=    -1432.51145943  energy(sigma->0) =    -1432.57317709
 
 d Force = 0.2066227E+00[ 0.792E-01, 0.334E+00]  d Energy = 0.2065212E+00 0.101E-03
 d Force =-0.9581236E+01[-0.117E+02,-0.743E+01]  d Ewald  =-0.9581332E+01 0.966E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.604036  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.205349 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5391: real time    0.6035
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4630.78       4581.70

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3292: real time   15.5611


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0675
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6692: real time    3.6694
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8261

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2297775E+00  (-0.2777839E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.7174314 magnetization 

  free energy =  -0.143283379195E+04  energy without entropy=  -0.143272842011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0734
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6810: real time    3.6813
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8225: real time    3.8501

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5152745E-02  (-0.5782203E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.7150469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.2066  2.1398  1.9694  1.8809  1.5679  1.2560  1.2560  1.0908  0.9709  0.9709
  0.8293  0.8293  0.7890  0.7890  0.6646  0.6646  0.6917  0.6917  0.1638  0.4638
  0.4638  0.6250  0.5129  0.5129  0.4232  0.4232  0.2711  0.3185  0.3185  0.2933
  0.3412  0.4128  0.4128  0.3961  0.3961  0.4427  0.3789  0.3789  0.4047

  free energy =  -0.143283894469E+04  energy without entropy=  -0.143273362099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0704
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.2927: real time    3.2930
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4322: real time    3.4581

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1919066E-03  (-0.3367856E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.7148584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.1137  2.0537  1.9839  1.9839  1.3603  1.3603  1.1758  0.9500  0.9500  0.7482
  0.7482  0.8114  0.8114  0.7340  0.7340  0.4747  0.4747  0.5955  0.5955  0.4599
  0.4599  0.2670  0.2670  0.2651  0.4959  0.4511  0.4511  0.4050  0.4050  0.3395
  0.3395  0.3315  0.4446  0.3899  0.3899

  free energy =  -0.143283913660E+04  energy without entropy=  -0.143273393143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3181: real time    2.3183
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3824: real time    2.4163

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2507105E-04  (-0.6005434E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.7148584 magnetization 

  free energy =  -0.143283916167E+04  energy without entropy=  -0.143273399991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.59005-17095.81583-17244.69556  -189.74246  -401.25742  -331.68227
  Hartree  2487.77332  2603.38039  2505.27586  -141.71921  -342.00239  -230.41750
  E(xc)   -3989.44265 -3991.59793 -3990.57029     1.42038    -0.43552    -2.72130
  Local    2507.50006  2205.45550  2447.36300   330.09755   748.36305   566.46783
  n-local -2685.91553 -2685.91553 -2685.91553     0.00000     0.00000     0.00000
  augment  1408.70656  1408.70656  1408.70656     0.00000     0.00000     0.00000
  Kinetic 10506.67427 10512.92748 10502.94821    -3.19075     4.22686    -0.38851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.92550   -18.49084   -32.51923    -3.13449     8.89459     1.25824
  in kB     -21.25783   -13.13512   -23.10030    -2.22661     6.31834     0.89380
  external pressure =      -19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.44 kB
  Total+kin.    -0.087       4.273      -5.496      -2.272       6.644      -0.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.83916167 eV

  energy  without entropy=    -1432.73399991  energy(sigma->0) =    -1432.80410775
 
 d Force = 0.2353101E+00[ 0.108E+00, 0.363E+00]  d Energy = 0.2351257E+00 0.184E-03
 d Force =-0.9413239E+01[-0.115E+02,-0.729E+01]  d Ewald  =-0.9413512E+01 0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.839162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.440474 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5190: real time    0.5714
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4629.23       4579.45

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3775: real time   15.6160


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0725
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7311: real time    3.7315
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8600: real time    3.8936

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2577462E+00  (-0.2977493E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7118692 magnetization 

  free energy =  -0.143309688281E+04  energy without entropy=  -0.143298256518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6442: real time    3.6445
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8103

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5285758E-02  (-0.5967620E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7134282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.1090  2.1090  2.0088  2.0088  1.5304  1.1738  1.1738  1.0591  1.0591  0.7524
  0.7524  0.8532  0.8532  0.4828  0.4828  0.6964  0.6964  0.6495  0.6495  0.5338
  0.5338  0.2658  0.2658  0.2716  0.5160  0.5160  0.4833  0.4833  0.3504  0.3504
  0.4259  0.4259  0.3473  0.3653  0.3653  0.4184  0.3944

  free energy =  -0.143310216857E+04  energy without entropy=  -0.143298744901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4631: real time    3.4634
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6036: real time    3.6299

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2182636E-03  (-0.4179099E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7120260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.1184  2.1184  1.9843  1.9843  1.5272  1.1786  1.1786  1.0756  1.0756  0.8499
  0.8499  0.7340  0.7340  0.7903  0.7903  0.6580  0.6580  0.4918  0.4918  0.6257
  0.4611  0.4611  0.2769  0.2769  0.2610  0.5090  0.4778  0.4778  0.2987  0.3459
  0.3459  0.4457  0.4457  0.4135  0.4135  0.3661  0.3661  0.3998

  free energy =  -0.143310238683E+04  energy without entropy=  -0.143298792353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0670
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0919: real time    2.0921
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1628: real time    2.1862

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.6082570E-05  (-0.4765848E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7120260 magnetization 

  free energy =  -0.143310239291E+04  energy without entropy=  -0.143298792087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.93128-17086.59732-17250.46011  -183.08207  -396.93177  -318.21449
  Hartree  2490.52345  2611.32732  2504.15346  -136.69387  -340.87401  -222.06946
  E(xc)   -3989.37275 -3991.50331 -3990.32511     1.39252    -0.46029    -2.65174
  Local    2499.29669  2188.12348  2454.30514   318.57979   743.64450   545.24209
  n-local -2686.04799 -2686.04799 -2686.04799     0.00000     0.00000     0.00000
  augment  1408.62872  1408.62872  1408.62872     0.00000     0.00000     0.00000
  Kinetic 10506.01568 10513.52392 10501.95449    -3.44609     4.10705    -0.62838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.51895   -18.17665   -33.42287    -3.24972     9.48548     1.67803
  in kB     -21.67939   -12.91193   -23.74221    -2.30847     6.73809     1.19200
  external pressure =      -19.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.71 kB
  Total+kin.    -0.296       4.422      -6.258      -2.350       7.009       0.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.10239291 eV

  energy  without entropy=    -1432.98792087  energy(sigma->0) =    -1433.06423557
 
 d Force = 0.2634359E+00[ 0.136E+00, 0.391E+00]  d Energy = 0.2632312E+00 0.205E-03
 d Force =-0.9112675E+01[-0.112E+02,-0.702E+01]  d Ewald  =-0.9113088E+01 0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.102393  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.703705 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.5813
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4628.11       4580.16

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3603: real time   15.5924


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0784
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6997: real time    3.7000
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8675

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2837307E+00  (-0.3206242E-02)
 number of electron     895.9999900 magnetization 
 augmentation part      199.7107318 magnetization 

  free energy =  -0.143338611756E+04  energy without entropy=  -0.143326575577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0834
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6821: real time    3.6824
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8615

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5921504E-02  (-0.6572898E-02)
 number of electron     895.9999900 magnetization 
 augmentation part      199.7061218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1194  2.1194  1.9486  1.9486  1.3348  1.3348  1.2968  0.9505  0.9505  0.6783
  0.6783  0.7889  0.7889  0.8087  0.7612  0.7612  0.4797  0.4797  0.4937  0.4937
  0.5283  0.5283  0.2377  0.3309  0.3309  0.4867  0.4228  0.4228  0.4536  0.3098
  0.3175  0.3696  0.3696  0.3981  0.3542

  free energy =  -0.143339203907E+04  energy without entropy=  -0.143327200538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0767
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3798: real time    3.3802
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5189: real time    3.5506

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2826823E-03  (-0.4252493E-03)
 number of electron     895.9999900 magnetization 
 augmentation part      199.7076368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1203  2.1203  1.9547  1.9547  1.3337  1.3337  1.3469  1.0066  1.0066  0.8465
  0.8137  0.8137  0.6810  0.6810  0.7463  0.7463  0.4827  0.4827  0.5516  0.5516
  0.4991  0.4991  0.2451  0.4972  0.4972  0.2673  0.4168  0.4168  0.3335  0.3335
  0.3319  0.3509  0.3509  0.4193  0.3957  0.3957

  free energy =  -0.143339232175E+04  energy without entropy=  -0.143327235056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0682
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1842: real time    2.1844
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2579: real time    2.2811

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1673430E-04  (-0.5184502E-04)
 number of electron     895.9999900 magnetization 
 augmentation part      199.7076368 magnetization 

  free energy =  -0.143339233848E+04  energy without entropy=  -0.143327235907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5667: real time    0.5669
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.98398-17078.23569-17255.07267  -176.91555  -391.54356  -303.90723
  Hartree  2492.71032  2618.87405  2503.76338  -131.85654  -339.36639  -213.46411
  E(xc)   -3989.28976 -3991.39921 -3990.09017     1.35761    -0.49744    -2.58012
  Local    2492.30666  2171.97868  2459.35219   307.73697   737.50553   522.96840
  n-local -2686.14045 -2686.14045 -2686.14045     0.00000     0.00000     0.00000
  augment  1408.55994  1408.55994  1408.55994     0.00000     0.00000     0.00000
  Kinetic 10505.36299 10513.92588 10500.98369    -3.65970     3.98857    -0.98438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.10577   -18.06829   -34.27558    -3.33722    10.08672     2.03256
  in kB     -22.09624   -12.83496   -24.34794    -2.37062     7.16518     1.44384
  external pressure =      -19.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.02 kB
  Total+kin.    -0.507       4.411      -6.961      -2.438       7.365       0.668


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39233848 eV

  energy  without entropy=    -1433.27235907  energy(sigma->0) =    -1433.35234535
 
 d Force = 0.2901627E+00[ 0.163E+00, 0.418E+00]  d Energy = 0.2899456E+00 0.217E-03
 d Force =-0.8696187E+01[-0.108E+02,-0.662E+01]  d Ewald  =-0.8696714E+01 0.527E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.392338  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.993651 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5320: real time    0.5824
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4623.75       4583.67

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3901: real time   15.6469


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0667
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.6959: real time    3.6963
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8267: real time    3.8535

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3077133E+00  (-0.3724946E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7040311 magnetization 

  free energy =  -0.143370003500E+04  energy without entropy=  -0.143357857680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0682
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6754: real time    3.6757
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8147: real time    3.8412

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6585279E-02  (-0.7211190E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7009301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.1088  2.1088  1.9545  1.9545  1.6317  1.3482  1.3482  0.9976  0.9976  0.8935
  0.8935  0.7599  0.7599  0.7597  0.6234  0.6234  0.6709  0.6709  0.4766  0.4766
  0.4601  0.4601  0.5059  0.5059  0.2647  0.2647  0.3444  0.3444  0.4770  0.4770
  0.3094  0.3616  0.3616  0.3610  0.4143  0.4143  0.4235  0.4235

  free energy =  -0.143370662028E+04  energy without entropy=  -0.143358539911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0814
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4364: real time    3.4368
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5671: real time    3.6109

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2661213E-03  (-0.4320766E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7016828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.0976  2.0976  1.9118  1.9118  1.9430  1.3515  1.3515  1.0082  1.0082  0.9052
  0.9052  0.7688  0.7688  0.7641  0.5832  0.5832  0.6912  0.6912  0.4808  0.4808
  0.5825  0.5825  0.4557  0.4557  0.5063  0.5063  0.2668  0.2668  0.4233  0.4233
  0.3299  0.3299  0.4235  0.4123  0.4123  0.3528  0.3528  0.3386  0.3386

  free energy =  -0.143370688640E+04  energy without entropy=  -0.143358550230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0699
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1580: real time    2.1583
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2229: real time    2.2561

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1795315E-04  (-0.5350070E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7016828 magnetization 

  free energy =  -0.143370690435E+04  energy without entropy=  -0.143358543492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5735: real time    0.5738
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0638: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.86468-17070.68619-17258.55561  -171.31207  -385.15425  -288.86028
  Hartree  2494.32285  2625.61707  2504.12323  -127.47732  -337.22808  -204.57313
  E(xc)   -3989.19676 -3991.29431 -3989.87169     1.31393    -0.54026    -2.51147
  Local    2486.59675  2157.31365  2462.39694   297.90559   729.71798   499.62616
  n-local -2686.09741 -2686.09741 -2686.09741     0.00000     0.00000     0.00000
  augment  1408.49429  1408.49429  1408.49429     0.00000     0.00000     0.00000
  Kinetic 10504.63505 10514.09291 10499.99351    -3.82745     3.85093    -1.39484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.74141   -18.19148   -35.14822    -3.39732    10.64632     2.28644
  in kB     -22.54777   -12.92247   -24.96782    -2.41332     7.56270     1.62419
  external pressure =      -20.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.40 kB
  Total+kin.    -0.765       4.225      -7.658      -2.537       7.680       0.990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.70690435 eV

  energy  without entropy=    -1433.58543492  energy(sigma->0) =    -1433.66641454
 
 d Force = 0.3149518E+00[ 0.187E+00, 0.443E+00]  d Energy = 0.3145659E+00 0.386E-03
 d Force =-0.8184712E+01[-0.102E+02,-0.614E+01]  d Ewald  =-0.8185343E+01 0.631E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.706904  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.308217 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5275: real time    0.5779
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4624.03       4586.20

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4100: real time   15.6553


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0677
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7011: real time    3.7014
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8585

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3294467E+00  (-0.4186997E-02)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6964949 magnetization 

  free energy =  -0.143403633306E+04  energy without entropy=  -0.143391680903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0731
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6560: real time    3.6563
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8241

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6814492E-02  (-0.7447297E-02)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6939960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1266  2.0891  2.0891  1.8204  1.8204  1.2126  1.2126  1.0171  1.0171  0.7628
  0.7628  0.8240  0.8240  0.7667  0.7667  0.5872  0.5872  0.6471  0.5306  0.5306
  0.2048  0.4678  0.4678  0.4884  0.3821  0.3821  0.3701  0.3701  0.3094  0.3094
  0.4295  0.4295  0.4076  0.3467  0.3677  0.3677

  free energy =  -0.143404314755E+04  energy without entropy=  -0.143392382379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5256: real time    3.5259
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6556: real time    3.6898

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2659124E-03  (-0.4627202E-03)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6952556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.2164  2.1032  2.1032  1.8273  1.8273  1.2763  1.2763  1.0313  1.0313  0.8569
  0.8569  0.7809  0.7809  0.7531  0.7531  0.6271  0.6271  0.6635  0.5263  0.5263
  0.2060  0.3753  0.3753  0.4899  0.4899  0.5106  0.3771  0.3771  0.4361  0.4361
  0.3117  0.3117  0.3917  0.3917  0.3449  0.3449  0.3509

  free energy =  -0.143404341347E+04  energy without entropy=  -0.143392378409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0652
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1920: real time    2.1922
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2561: real time    2.2854

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1113154E-04  (-0.4950992E-04)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6952556 magnetization 

  free energy =  -0.143404342460E+04  energy without entropy=  -0.143392397314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.66921-17063.88824-17260.94704  -166.31732  -377.84283  -273.18470
  Hartree  2495.23734  2631.66843  2505.09020  -123.43995  -334.77158  -195.45528
  E(xc)   -3989.07336 -3991.17420 -3989.65060     1.26166    -0.58710    -2.43525
  Local    2482.40129  2143.99988  2463.67933   288.97056   720.67238   475.39286
  n-local -2685.98437 -2685.98437 -2685.98437     0.00000     0.00000     0.00000
  augment  1408.46328  1408.46328  1408.46328     0.00000     0.00000     0.00000
  Kinetic 10503.91811 10514.09808 10499.06171    -3.91856     3.72323    -1.86984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.33840   -18.44862   -35.91897    -3.44360    11.19409     2.44779
  in kB     -22.97185   -13.10513   -25.51533    -2.44619     7.95182     1.73881
  external pressure =      -20.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.78 kB
  Total+kin.    -1.012       3.939      -8.263      -2.656       7.977       1.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.04342460 eV

  energy  without entropy=    -1433.92397314  energy(sigma->0) =    -1434.00360745
 
 d Force = 0.3367514E+00[ 0.208E+00, 0.465E+00]  d Energy = 0.3365202E+00 0.231E-03
 d Force =-0.7601459E+01[-0.963E+01,-0.557E+01]  d Ewald  =-0.7602102E+01 0.643E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.043425  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.644737 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5302: real time    0.5912
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4625.02       4588.88

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4916: real time   15.7495


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6930: real time    3.6934
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8239: real time    3.8531

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3479529E+00  (-0.4202874E-02)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6927652 magnetization 

  free energy =  -0.143439136634E+04  energy without entropy=  -0.143427640249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0735
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6326: real time    3.6329
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7636: real time    3.8011

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6483649E-02  (-0.7152298E-02)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6890247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.2567  2.0859  2.0859  1.8262  1.8262  1.2108  1.2108  1.1749  0.9965  0.9228
  0.9228  0.7373  0.7373  0.7725  0.7725  0.7536  0.5374  0.5374  0.6925  0.6925
  0.2136  0.4271  0.4271  0.5246  0.5246  0.5093  0.5093  0.3038  0.3038  0.3464
  0.3464  0.4331  0.4331  0.3920  0.3920  0.3426  0.3426  0.3844  0.4095

  free energy =  -0.143439784999E+04  energy without entropy=  -0.143428294740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0680
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4881: real time    3.4884
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6271: real time    3.6517

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2290286E-03  (-0.4433840E-03)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6888505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.1604  2.0696  2.0696  1.6068  1.6068  1.1527  1.1527  1.0142  1.0142  0.9409
  0.9409  0.7105  0.7105  0.7539  0.7539  0.6195  0.6195  0.4698  0.4698  0.2413
  0.3553  0.3553  0.4788  0.4788  0.4535  0.4535  0.4078  0.4078  0.4457  0.3946
  0.3946  0.2878  0.3793  0.3214  0.3421

  free energy =  -0.143439807901E+04  energy without entropy=  -0.143428313244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0666
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2049: real time    2.2051
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2696: real time    2.3002

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2551478E-04  (-0.5173384E-04)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6888505 magnetization 

  free energy =  -0.143439810453E+04  energy without entropy=  -0.143428325821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.46754-17057.76783-17262.29661  -161.95441  -369.70442  -256.99812
  Hartree  2495.32596  2637.25368  2506.95361  -119.73451  -331.59913  -186.06947
  E(xc)   -3988.93096 -3991.04694 -3989.43658     1.20399    -0.63398    -2.36114
  Local    2479.95777  2131.75835  2462.91725   280.92701   710.03930   450.27739
  n-local -2685.76050 -2685.76050 -2685.76050     0.00000     0.00000     0.00000
  augment  1408.46780  1408.46780  1408.46780     0.00000     0.00000     0.00000
  Kinetic 10503.13420 10513.89475 10498.13573    -3.92193     3.59220    -2.35371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.90475   -18.83218   -36.65078    -3.47985    11.69397     2.49495
  in kB     -23.37416   -13.37759   -26.03518    -2.47194     8.30691     1.77231
  external pressure =      -20.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.17 kB
  Total+kin.    -1.256       3.562      -8.823      -2.793       8.236       1.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.39810453 eV

  energy  without entropy=    -1434.28325821  energy(sigma->0) =    -1434.35982242
 
 d Force = 0.3548814E+00[ 0.226E+00, 0.484E+00]  d Energy = 0.3546799E+00 0.201E-03
 d Force =-0.6972306E+01[-0.899E+01,-0.495E+01]  d Ewald  =-0.6972938E+01 0.631E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.398105  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.999417 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.5901
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4619.39       4594.64

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4403: real time   15.6955


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7001: real time    3.7004
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8311: real time    3.8585

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3613763E+00  (-0.4132067E-02)
 number of electron     895.9999494 magnetization 
 augmentation part      199.6858524 magnetization 

  free energy =  -0.143475945528E+04  energy without entropy=  -0.143465055035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0704
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6493: real time    3.6497
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8150

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6967494E-02  (-0.7544576E-02)
 number of electron     895.9999494 magnetization 
 augmentation part      199.6809494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1695  2.0804  2.0804  1.5420  1.5046  1.5046  0.9968  0.9968  1.0156  1.0156
  0.8833  0.8833  0.9369  0.6582  0.6582  0.7136  0.7136  0.6476  0.6476  0.4446
  0.4446  0.2393  0.4847  0.4847  0.2612  0.4652  0.4652  0.3369  0.3369  0.3840
  0.3840  0.4028  0.4028  0.3450  0.3450  0.3742  0.3742

  free energy =  -0.143476642277E+04  energy without entropy=  -0.143465735902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0713
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4712: real time    3.4715
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6111: real time    3.6377

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3003203E-03  (-0.4440566E-03)
 number of electron     895.9999494 magnetization 
 augmentation part      199.6812719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1127  2.0779  2.0779  1.6858  1.6116  1.6116  1.0481  1.0481  1.0198  1.0198
  0.9311  0.9311  0.9161  0.6716  0.6716  0.7715  0.7715  0.5872  0.5872  0.4271
  0.4271  0.5281  0.5281  0.2385  0.2501  0.3377  0.3377  0.3762  0.3762  0.4012
  0.4012  0.4546  0.4546  0.4522  0.4026  0.4026  0.3287  0.3399

  free energy =  -0.143476672309E+04  energy without entropy=  -0.143465785040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1346: real time    2.1348
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2070: real time    2.2326

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2430553E-04  (-0.4885659E-04)
 number of electron     895.9999494 magnetization 
 augmentation part      199.6812719 magnetization 

  free energy =  -0.143476674740E+04  energy without entropy=  -0.143465784220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.29980-17052.24243-17262.66567  -158.22296  -360.84360  -240.42184
  Hartree  2494.81305  2642.24757  2509.30772  -116.38181  -328.00329  -176.58136
  E(xc)   -3988.77272 -3990.91935 -3989.22930     1.13830    -0.68090    -2.28204
  Local    2479.07631  2120.64114  2460.60068   273.79398   698.20535   424.56580
  n-local -2685.46013 -2685.46013 -2685.46013     0.00000     0.00000     0.00000
  augment  1408.48892  1408.48892  1408.48892     0.00000     0.00000     0.00000
  Kinetic 10502.29336 10513.51543 10497.22932    -3.79690     3.48207    -2.85209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.49249   -19.36033   -37.35995    -3.46939    12.15963     2.42847
  in kB     -23.79166   -13.75277   -26.53894    -2.46451     8.63769     1.72508
  external pressure =      -21.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.60 kB
  Total+kin.    -1.537       3.087      -9.352      -2.919       8.471       1.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76674740 eV

  energy  without entropy=    -1434.65784220  energy(sigma->0) =    -1434.73044566
 
 d Force = 0.3688581E+00[ 0.239E+00, 0.499E+00]  d Energy = 0.3686429E+00 0.215E-03
 d Force =-0.6323783E+01[-0.834E+01,-0.431E+01]  d Ewald  =-0.6324388E+01 0.606E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.766747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.368060 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5310: real time    0.5900
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4617.42       4593.80

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3856: real time   15.6356


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7179: real time    3.7183
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8490: real time    3.8770

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3702239E+00  (-0.4256776E-02)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6750314 magnetization 

  free energy =  -0.143513694698E+04  energy without entropy=  -0.143503410828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0698
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6492: real time    3.6496
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8144

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7201911E-02  (-0.7789222E-02)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6709301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.0423  2.0423  2.0245  1.6752  1.5353  1.5353  1.1226  1.1226  0.9740  0.9740
  0.8841  0.6023  0.6023  0.7694  0.7694  0.4996  0.4996  0.6238  0.5833  0.5833
  0.4696  0.4696  0.2382  0.3330  0.3330  0.4837  0.3096  0.3096  0.3629  0.3629
  0.4285  0.4285  0.3625  0.3891  0.3891

  free energy =  -0.143514414889E+04  energy without entropy=  -0.143504114797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3402: real time    3.3405
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4781: real time    3.5017

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3143076E-03  (-0.4288380E-03)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6718652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.0718  2.0718  2.0346  1.6632  1.5623  1.5623  1.0668  1.0668  1.1097  1.1097
  0.9144  0.5526  0.5526  0.7749  0.7749  0.5043  0.5043  0.6020  0.6020  0.5913
  0.5913  0.4731  0.4731  0.2445  0.3441  0.3441  0.3524  0.3524  0.3038  0.3038
  0.4893  0.4349  0.4349  0.3488  0.3900  0.3900

  free energy =  -0.143514446320E+04  energy without entropy=  -0.143504178785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0696
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2051: real time    2.2054
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2783: real time    2.3025

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3515253E-04  (-0.4787367E-04)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6718652 magnetization 

  free energy =  -0.143514449835E+04  energy without entropy=  -0.143504169804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.17509-17047.22659-17262.12448  -155.10283  -351.37360  -223.57805
  Hartree  2493.68066  2646.60982  2512.34325  -113.46937  -324.03082  -166.97550
  E(xc)   -3988.59671 -3990.79095 -3989.03204     1.06602    -0.72798    -2.19740
  Local    2479.76944  2110.58961  2456.55080   267.59524   685.28722   398.38044
  n-local -2685.06039 -2685.06039 -2685.06039     0.00000     0.00000     0.00000
  augment  1408.52444  1408.52444  1408.52444     0.00000     0.00000     0.00000
  Kinetic 10501.38540 10512.97845 10496.38074    -3.55176     3.39926    -3.36569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.10373   -20.00709   -38.04916    -3.46271    12.55409     2.26380
  in kB     -24.22586   -14.21220   -27.02853    -2.45976     8.91790     1.60811
  external pressure =      -21.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.06 kB
  Total+kin.    -1.860       2.537      -9.855      -3.063       8.659       1.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14449835 eV

  energy  without entropy=    -1435.04169804  energy(sigma->0) =    -1435.11023158
 
 d Force = 0.3780224E+00[ 0.247E+00, 0.509E+00]  d Energy = 0.3777510E+00 0.271E-03
 d Force =-0.5681561E+01[-0.769E+01,-0.367E+01]  d Ewald  =-0.5682117E+01 0.555E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.144498  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.745811 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5260: real time    0.5855
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4617.98       4586.34

    ORTHCH:  cpu time    0.2612: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3438: real time   15.5765


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0658
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7407: real time    3.7411
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8713: real time    3.8973

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3731033E+00  (-0.5756967E-02)
 number of electron     895.9999595 magnetization 
 augmentation part      199.6674930 magnetization 

  free energy =  -0.143551756652E+04  energy without entropy=  -0.143541996148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6490: real time    3.6493
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8340108E-02  (-0.8905889E-02)
 number of electron     895.9999595 magnetization 
 augmentation part      199.6628255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0693  2.0630  2.0630  1.7506  1.4729  1.4729  1.2409  1.2409  1.1228  1.1228
  0.9411  0.7532  0.7532  0.7896  0.7896  0.5521  0.5521  0.5174  0.5174  0.6165
  0.6165  0.4646  0.4646  0.2836  0.2836  0.5076  0.5076  0.2682  0.4297  0.4297
  0.3341  0.3341  0.3623  0.3623  0.4173  0.4173  0.3483  0.3483

  free energy =  -0.143552590663E+04  energy without entropy=  -0.143542835779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0650
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4266: real time    3.4269
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5569: real time    3.5869

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3775877E-03  (-0.5061915E-03)
 number of electron     895.9999595 magnetization 
 augmentation part      199.6640071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1138  2.0587  2.0587  1.7661  1.4416  1.4416  1.2374  1.2374  1.1613  1.1613
  0.9004  0.7899  0.7899  0.7650  0.7650  0.5339  0.5339  0.6689  0.6689  0.4814
  0.4814  0.5430  0.5430  0.3890  0.3890  0.4921  0.4830  0.4830  0.2976  0.2976
  0.2615  0.3389  0.3389  0.4146  0.4146  0.3483  0.3483  0.3457  0.3457

  free energy =  -0.143552628421E+04  energy without entropy=  -0.143542880892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0680
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1865: real time    2.1867
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2503: real time    2.2823

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3391480E-04  (-0.5592661E-04)
 number of electron     895.9999595 magnetization 
 augmentation part      199.6640071 magnetization 

  free energy =  -0.143552631813E+04  energy without entropy=  -0.143542878116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.06994-17042.63591-17260.75037  -152.55700  -341.41374  -206.58736
  Hartree  2491.74490  2650.53016  2515.93374  -110.88073  -319.63054  -157.24157
  E(xc)   -3988.40293 -3990.66012 -3988.84000     0.98866    -0.77118    -2.10778
  Local    2482.20791  2101.39302  2451.01357   262.17597   671.37991   371.81369
  n-local -2684.59189 -2684.59189 -2684.59189     0.00000     0.00000     0.00000
  augment  1408.58578  1408.58578  1408.58578     0.00000     0.00000     0.00000
  Kinetic 10500.43856 10512.30885 10495.61189    -3.16089     3.34530    -3.85689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.71908   -20.70157   -38.66875    -3.43398    12.90975     2.02009
  in kB     -24.66298   -14.70553   -27.46867    -2.43936     9.17055     1.43499
  external pressure =      -22.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.51 kB
  Total+kin.    -2.212       1.967     -10.300      -3.203       8.827       1.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52631813 eV

  energy  without entropy=    -1435.42878116  energy(sigma->0) =    -1435.49380580
 
 d Force = 0.3821637E+00[ 0.251E+00, 0.514E+00]  d Energy = 0.3818198E+00 0.344E-03
 d Force =-0.5069611E+01[-0.708E+01,-0.306E+01]  d Ewald  =-0.5070126E+01 0.515E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.526318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.127631 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5417: real time    0.6608
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4615.88       4587.47

    ORTHCH:  cpu time    0.2651: real time    0.2651
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4380: real time   15.7847


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7163: real time    3.7168
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8479: real time    3.8779

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3705593E+00  (-0.7100826E-02)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6598872 magnetization 

  free energy =  -0.143589684351E+04  energy without entropy=  -0.143580287822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0676
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6652: real time    3.6656
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8284

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9556583E-02  (-0.1011019E-01)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6517544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.0773  2.0773  1.9934  1.8077  1.6818  1.2453  1.2453  0.9398  0.9398  0.9934
  0.9934  0.7723  0.6683  0.6683  0.5689  0.5689  0.4560  0.4560  0.6943  0.4693
  0.4693  0.5719  0.5719  0.2903  0.2903  0.3548  0.3548  0.3282  0.3282  0.3237
  0.3237  0.3555  0.4597  0.4597  0.4265  0.4394

  free energy =  -0.143590640009E+04  energy without entropy=  -0.143581247398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0656
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4357: real time    3.4360
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5673: real time    3.5972

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4580111E-03  (-0.5633380E-03)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6540174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.1261  2.1261  1.9046  1.7941  1.7941  1.2333  1.2333  0.9718  0.9718  0.9970
  0.9970  0.8317  0.7182  0.7182  0.4421  0.4421  0.5635  0.5635  0.6671  0.4962
  0.4962  0.5819  0.5819  0.4817  0.4817  0.2872  0.2872  0.3510  0.3510  0.3395
  0.3395  0.4482  0.4482  0.4399  0.3247  0.3247  0.3613

  free energy =  -0.143590685810E+04  energy without entropy=  -0.143581277327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2389: real time    2.2391
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3114: real time    2.3344

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5838689E-04  (-0.6602229E-04)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6540174 magnetization 

  free energy =  -0.143590691649E+04  energy without entropy=  -0.143581288361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1970: real time    0.1971
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.92824-17038.39167-17258.62868  -150.53642  -331.08772  -189.56657
  Hartree  2489.06562  2654.13092  2519.86484  -108.57695  -315.03859  -147.61161
  E(xc)   -3988.19925 -3990.53279 -3988.65758     0.90752    -0.80822    -2.01006
  Local    2486.30869  2092.85199  2444.30358   257.40726   656.85551   345.26651
  n-local -2684.02391 -2684.02391 -2684.02391     0.00000     0.00000     0.00000
  augment  1408.65385  1408.65385  1408.65385     0.00000     0.00000     0.00000
  Kinetic 10499.43548 10511.51444 10494.92790    -2.62155     3.34751    -4.33021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.31923   -21.42865   -39.19148    -3.42014    13.26849     1.74806
  in kB     -25.08931   -15.22202   -27.83999    -2.42952     9.42538     1.24175
  external pressure =      -22.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.95 kB
  Total+kin.    -2.582       1.393     -10.669      -3.358       9.007       1.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.90691649 eV

  energy  without entropy=    -1435.81288361  energy(sigma->0) =    -1435.87557219
 
 d Force = 0.3809336E+00[ 0.248E+00, 0.514E+00]  d Energy = 0.3805984E+00 0.335E-03
 d Force =-0.4507032E+01[-0.652E+01,-0.249E+01]  d Ewald  =-0.4507516E+01 0.484E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.906916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.508229 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5286: real time    0.5858
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4615.03       4588.31

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4828: real time   15.7196


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0673
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8009: real time    3.8013
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9316: real time    3.9588

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3650029E+00  (-0.6574157E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6487935 magnetization 

  free energy =  -0.143627186097E+04  energy without entropy=  -0.143617961343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0692
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6266: real time    3.6269
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7656: real time    3.7913

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9263160E-02  (-0.9828882E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6454326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.1443  2.1443  1.8901  1.8901  1.7596  1.2311  1.2311  1.1281  1.1281  0.8772
  0.8772  0.8662  0.8662  0.8069  0.4789  0.4789  0.5611  0.5611  0.7104  0.6098
  0.6098  0.5702  0.5702  0.4634  0.4634  0.2797  0.2797  0.3416  0.3416  0.3651
  0.3651  0.4703  0.4703  0.4186  0.4186  0.3145  0.3947  0.3673  0.3609

  free energy =  -0.143628112413E+04  energy without entropy=  -0.143618899253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3742: real time    3.3745
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5127: real time    3.5380

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4245917E-03  (-0.5377667E-03)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6455731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  2.0993  2.0993  1.6665  1.6665  1.4016  1.1241  1.1241  1.0358  1.0358  0.8868
  0.8868  0.5680  0.5680  0.4740  0.4740  0.6346  0.6346  0.6494  0.6494  0.5891
  0.5891  0.4538  0.4538  0.3042  0.3042  0.2609  0.4196  0.4196  0.3480  0.3480
  0.4267  0.3195  0.3766  0.3766  0.3473

  free energy =  -0.143628154872E+04  energy without entropy=  -0.143618947262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2722: real time    2.2724
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3486: real time    2.3726

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4779602E-04  (-0.6363699E-04)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6455731 magnetization 

  free energy =  -0.143628159652E+04  energy without entropy=  -0.143618937412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5687: real time    0.5689
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.66549-17034.42598-17255.84899  -148.98403  -320.52270  -172.62855
  Hartree  2485.90929  2657.33581  2524.44061  -106.42414  -310.15428  -137.92896
  E(xc)   -3987.98558 -3990.40419 -3988.48066     0.82965    -0.84004    -1.90998
  Local    2491.71000  2085.01058  2436.23250   253.13065   641.70991   318.67416
  n-local -2683.38355 -2683.38355 -2683.38355     0.00000     0.00000     0.00000
  augment  1408.73576  1408.73576  1408.73576     0.00000     0.00000     0.00000
  Kinetic 10498.38663 10510.58579 10494.30498    -1.95791     3.39867    -4.74626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.92441   -22.17724   -39.63082    -3.40577    13.59157     1.46042
  in kB     -25.51920   -15.75379   -28.15208    -2.41932     9.65488     1.03742
  external pressure =      -23.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -4.38 kB
  Total+kin.    -2.985       0.825     -10.975      -3.512       9.172       1.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.28159652 eV

  energy  without entropy=    -1436.18937412  energy(sigma->0) =    -1436.25085572
 
 d Force = 0.3748852E+00[ 0.242E+00, 0.508E+00]  d Energy = 0.3746800E+00 0.205E-03
 d Force =-0.4007594E+01[-0.603E+01,-0.199E+01]  d Ewald  =-0.4008054E+01 0.460E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.281597  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.882909 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5251: real time    0.5957
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4612.78       4586.20

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5273: real time   15.7666


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8136: real time    3.8140
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9424: real time    3.9702

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3547661E+00  (-0.6804292E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6412983 magnetization 

  free energy =  -0.143663631484E+04  energy without entropy=  -0.143654513892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0709
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6177: real time    3.6181
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7478: real time    3.7834

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9468688E-02  (-0.1004886E-01)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6365942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  2.0685  2.0685  1.8231  1.5391  1.5391  1.1455  1.1455  1.0427  1.0427  0.9704
  0.9704  0.5704  0.5704  0.4900  0.4900  0.6655  0.6655  0.6820  0.6820  0.6020
  0.6020  0.5439  0.4535  0.4535  0.2519  0.4390  0.4390  0.3384  0.3384  0.3232
  0.3232  0.2992  0.4355  0.3501  0.3777  0.3777  0.3839

  free energy =  -0.143664578353E+04  energy without entropy=  -0.143655433408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5001: real time    3.5004
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6297: real time    3.6644

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4438833E-03  (-0.5358378E-03)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6361358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7431
  2.0706  2.0706  1.9241  1.5152  1.5152  1.1750  1.1750  1.0479  1.0479  0.9573
  0.9573  0.7690  0.7690  0.5743  0.5743  0.4632  0.4632  0.6992  0.6708  0.6049
  0.6049  0.5309  0.5309  0.4640  0.4640  0.2499  0.3347  0.3347  0.4127  0.4127
  0.3221  0.3221  0.3032  0.4209  0.3383  0.3829  0.3829  0.3818

  free energy =  -0.143664622741E+04  energy without entropy=  -0.143655500091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3714: real time    2.3718
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4433: real time    2.4678

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3878312E-04  (-0.5980639E-04)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6361358 magnetization 

  free energy =  -0.143664626620E+04  energy without entropy=  -0.143655497138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.17198-17030.68127-17252.50509  -147.83846  -309.84759  -155.87979
  Hartree  2482.11039  2660.33523  2529.18767  -104.60307  -305.03465  -128.46971
  E(xc)   -3987.76865 -3990.27939 -3988.31410     0.75886    -0.86371    -1.80419
  Local    2498.49408  2077.60726  2427.34933   249.48162   626.15688   292.46859
  n-local -2682.69312 -2682.69312 -2682.69312     0.00000     0.00000     0.00000
  augment  1408.81722  1408.81722  1408.81722     0.00000     0.00000     0.00000
  Kinetic 10497.31826 10509.55954 10493.73863    -1.18653     3.50273    -5.11562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.52529   -22.96600   -40.05095    -3.38759    13.91366     1.19928
  in kB     -25.94604   -16.31409   -28.45052    -2.40640     9.88368     0.85192
  external pressure =      -23.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -4.81 kB
  Total+kin.    -3.415       0.254     -11.266      -3.655       9.349       1.756


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.64626620 eV

  energy  without entropy=    -1436.55497138  energy(sigma->0) =    -1436.61583459
 
 d Force = 0.3649115E+00[ 0.231E+00, 0.499E+00]  d Energy = 0.3646697E+00 0.242E-03
 d Force =-0.3581721E+01[-0.561E+01,-0.155E+01]  d Ewald  =-0.3582172E+01 0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.646266  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.247579 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5316: real time    0.5901
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4614.19       4588.59

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7292: real time   15.9917


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0675
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7808: real time    3.7812
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9085: real time    3.9370

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3413962E+00  (-0.7706161E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.6312422 magnetization 

  free energy =  -0.143698762364E+04  energy without entropy=  -0.143689787676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0713
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6188: real time    3.6191
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7869

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9759630E-02  (-0.1035984E-01)
 number of electron     895.9999748 magnetization 
 augmentation part      199.6264664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7386
  2.0903  1.9290  1.9290  1.3886  1.3886  1.2290  1.2290  1.0214  1.0214  0.8409
  0.8409  0.5702  0.5702  0.6920  0.6920  0.5027  0.5027  0.3892  0.3892  0.5815
  0.5815  0.2381  0.5582  0.3207  0.3207  0.4816  0.4816  0.4402  0.4402  0.3823
  0.3823  0.3432  0.3432  0.3699  0.3699

  free energy =  -0.143699738327E+04  energy without entropy=  -0.143690779302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0663
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3971: real time    3.3975
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5302: real time    3.5601

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4838232E-03  (-0.5689095E-03)
 number of electron     895.9999748 magnetization 
 augmentation part      199.6268348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7392
  2.0934  1.9321  1.9321  1.4716  1.4716  1.2300  1.2300  0.9990  0.9990  0.8765
  0.8765  0.5802  0.5802  0.7090  0.7090  0.3651  0.3651  0.5725  0.5725  0.5827
  0.5827  0.4741  0.4741  0.5802  0.2484  0.3214  0.3214  0.4371  0.4371  0.3458
  0.3458  0.4600  0.3079  0.4086  0.3593  0.3593

  free energy =  -0.143699786710E+04  energy without entropy=  -0.143690836102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0720
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3059: real time    2.3061
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3787: real time    2.4056

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5421017E-04  (-0.6586037E-04)
 number of electron     895.9999748 magnetization 
 augmentation part      199.6268348 magnetization 

  free energy =  -0.143699792131E+04  energy without entropy=  -0.143690839333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17281.31786-17027.11259-17248.69352  -147.03820  -299.19392  -139.42167
  Hartree  2477.90041  2663.00233  2534.23650  -103.01826  -299.83210  -119.16281
  E(xc)   -3987.56113 -3990.16910 -3988.16459     0.70091    -0.87988    -1.69620
  Local    2506.23409  2070.71059  2417.60635   246.32265   610.48076   266.67382
  n-local -2681.88793 -2681.88793 -2681.88793     0.00000     0.00000     0.00000
  augment  1408.87646  1408.87646  1408.87646     0.00000     0.00000     0.00000
  Kinetic 10496.22482 10508.42798 10493.16305    -0.35658     3.66851    -5.41393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.16262   -23.78374   -40.49517    -3.38948    14.24336     0.97920
  in kB     -26.39877   -16.89498   -28.76608    -2.40774    10.11789     0.69558
  external pressure =      -24.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.26 kB
  Total+kin.    -3.901      -0.310     -11.573      -3.800       9.544       1.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.99792131 eV

  energy  without entropy=    -1436.90839333  energy(sigma->0) =    -1436.96807865
 
 d Force = 0.3518862E+00[ 0.218E+00, 0.486E+00]  d Energy = 0.3516551E+00 0.231E-03
 d Force =-0.3233675E+01[-0.527E+01,-0.119E+01]  d Ewald  =-0.3234147E+01 0.472E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.997921  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.599234 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5384: real time    0.5835
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36841.64 KBytes
  max/ min on nodes  :       4615.17       4590.00

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5322: real time   15.7557


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0673
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.7129: real time    3.7133
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8445: real time    3.8719

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3268649E+00  (-0.6507245E-02)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6202336 magnetization 

  free energy =  -0.143732473203E+04  energy without entropy=  -0.143723944384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0686
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6026: real time    3.6030
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7354: real time    3.7674

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9005944E-02  (-0.9598996E-02)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6144175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  2.0843  1.9422  1.9422  1.4555  1.4555  1.3288  1.3288  1.0000  1.0000  0.9392
  0.9392  0.8170  0.8170  0.5877  0.5877  0.6792  0.6792  0.6140  0.6140  0.3492
  0.3492  0.4776  0.4776  0.5675  0.5675  0.2410  0.3130  0.3130  0.4287  0.4287
  0.3575  0.3575  0.4429  0.4058  0.3527  0.3527  0.3649  0.3649

  free energy =  -0.143733373798E+04  energy without entropy=  -0.143724859761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.3751: real time    3.3755
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5091: real time    3.5375

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4406906E-03  (-0.5161447E-03)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6159145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  2.0885  1.9440  1.9440  1.4382  1.4382  1.3541  1.3541  1.0703  1.0703  0.9445
  0.9445  0.8355  0.8355  0.5813  0.5813  0.6754  0.6754  0.6599  0.6599  0.4595
  0.4595  0.2093  0.5536  0.5536  0.3507  0.3507  0.4866  0.4866  0.2978  0.2978
  0.3550  0.3550  0.4147  0.4147  0.3444  0.3444  0.4170  0.3749  0.3749

  free energy =  -0.143733417867E+04  energy without entropy=  -0.143724879051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0708
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1288: real time    2.1292
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1933: real time    2.2270

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3512244E-04  (-0.5917307E-04)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6159145 magnetization 

  free energy =  -0.143733421379E+04  energy without entropy=  -0.143724896800E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.95872-17023.68690-17244.51339  -146.52590  -288.69500  -123.35005
  Hartree  2473.28585  2665.50467  2539.50354  -101.47960  -294.69706  -110.10295
  E(xc)   -3987.36485 -3990.06597 -3988.02488     0.66002    -0.89024    -1.58807
  Local    2514.80761  2064.12802  2407.28062   243.42609   594.98052   241.50295
  n-local -2681.03269 -2681.03269 -2681.03269     0.00000     0.00000     0.00000
  augment  1408.91927  1408.91927  1408.91927     0.00000     0.00000     0.00000
  Kinetic 10495.16824 10507.22048 10492.56957     0.48043     3.89214    -5.63787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.80677   -24.64459   -40.92944    -3.43895    14.59036     0.82401
  in kB     -26.85635   -17.50649   -29.07456    -2.44289    10.36438     0.58534
  external pressure =      -24.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.72 kB
  Total+kin.    -4.421      -0.878     -11.874      -3.962       9.763       1.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.33421379 eV

  energy  without entropy=    -1437.24896800  energy(sigma->0) =    -1437.30579853
 
 d Force = 0.3367913E+00[ 0.203E+00, 0.470E+00]  d Energy = 0.3362925E+00 0.499E-03
 d Force =-0.2964716E+01[-0.502E+01,-0.914E+00]  d Ewald  =-0.2965195E+01 0.479E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.334214  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.935526 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5325: real time    0.5842
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4618.83       4587.47

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2481: real time   15.4858


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0653
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7481: real time    3.7483
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8785: real time    3.9044

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3118456E+00  (-0.5876582E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6090404 magnetization 

  free energy =  -0.143764602422E+04  energy without entropy=  -0.143756826497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0709
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6493: real time    3.6496
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8149

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7145231E-02  (-0.7772943E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6062940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7482
  2.0109  1.9562  1.9562  1.6063  1.4446  1.4446  1.0659  1.0659  0.8127  0.8127
  0.9465  0.9465  0.5165  0.5165  0.6150  0.6150  0.6704  0.6704  0.6253  0.5201
  0.5201  0.4320  0.4320  0.2726  0.3112  0.3112  0.3510  0.3510  0.4356  0.4356
  0.3254  0.3868  0.3868  0.3816  0.3816  0.4037

  free energy =  -0.143765316945E+04  energy without entropy=  -0.143757535326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0674
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3762: real time    3.3765
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5073: real time    3.5389

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3099974E-03  (-0.4201775E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6064560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7488
  2.0083  1.9587  1.9587  1.5741  1.4890  1.4890  1.1013  1.1013  0.8954  0.8954
  0.9494  0.9494  0.7311  0.7311  0.5668  0.5668  0.6023  0.6023  0.6210  0.4373
  0.4373  0.3056  0.3056  0.4811  0.4811  0.4321  0.4321  0.2727  0.3312  0.3312
  0.4180  0.4180  0.3615  0.3615  0.3838  0.3838  0.3418

  free energy =  -0.143765347945E+04  energy without entropy=  -0.143757582569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0713
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1341: real time    2.1343
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1991: real time    2.2334

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.6589158E-05  (-0.4517879E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6064560 magnetization 

  free energy =  -0.143765348604E+04  energy without entropy=  -0.143757563191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5681: real time    0.5684
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0653: real time    0.0656
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.93977-17020.37883-17240.06748  -146.24720  -278.48712  -107.75596
  Hartree  2468.52699  2668.06267  2544.77419  -100.27832  -289.53665  -101.35007
  E(xc)   -3987.16498 -3989.95747 -3987.87983     0.64298    -0.89237    -1.47633
  Local    2523.89132  2057.69319  2396.78606   241.09357   579.69809   217.12506
  n-local -2680.12952 -2680.12952 -2680.12952     0.00000     0.00000     0.00000
  augment  1408.99076  1408.99076  1408.99076     0.00000     0.00000     0.00000
  Kinetic 10494.20112 10505.96269 10491.90199     1.26505     4.15950    -5.80554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.25556   -25.38800   -41.25532    -3.52391    14.94144     0.73717
  in kB     -27.17515   -18.03457   -29.30605    -2.50324    10.61377     0.52365
  external pressure =      -24.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.09 kB
  Total+kin.    -4.831      -1.334     -12.098      -4.128       9.996       1.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.65348604 eV

  energy  without entropy=    -1437.57563191  energy(sigma->0) =    -1437.62753466
 
 d Force = 0.3198581E+00[ 0.186E+00, 0.454E+00]  d Energy = 0.3192722E+00 0.586E-03
 d Force =-0.2772496E+01[-0.483E+01,-0.712E+00]  d Ewald  =-0.2773002E+01 0.506E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.653486  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.254799 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5362: real time    0.5894
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36840.52 KBytes
  max/ min on nodes  :       4619.67       4588.17

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3344: real time   15.5845


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0665
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7129: real time    3.7133
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0624: real time    0.0624
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8495: real time    3.8730

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2925862E+00  (-0.5635862E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6038348 magnetization 

  free energy =  -0.143794606563E+04  energy without entropy=  -0.143787803623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0815
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.5967: real time    3.5971
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7308: real time    3.7751

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7952863E-02  (-0.8545948E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.5994238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.0404  2.0404  1.9093  1.5526  1.5526  1.6053  1.1869  1.1869  0.9393  0.9393
  0.9779  0.9779  0.7796  0.7796  0.6172  0.6172  0.5336  0.5336  0.6224  0.6224
  0.5306  0.5306  0.2341  0.4759  0.4759  0.4038  0.4038  0.2587  0.3366  0.3366
  0.3763  0.3763  0.4764  0.3406  0.3825  0.3825  0.4191  0.4191  0.4242

  free energy =  -0.143795401849E+04  energy without entropy=  -0.143788586738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0644
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.3368: real time    3.3371
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0619
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4698: real time    3.4982

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3639935E-03  (-0.4506818E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6001537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.1406  1.8869  1.8869  1.5251  1.5251  1.2616  1.2616  1.0865  1.0103  1.0103
  0.8237  0.8237  0.7224  0.7224  0.7326  0.5660  0.5660  0.5590  0.5590  0.5606
  0.2593  0.2593  0.3798  0.3798  0.4169  0.4169  0.4691  0.4691  0.3350  0.3350
  0.4322  0.3934  0.3934  0.3489  0.3747

  free energy =  -0.143795438248E+04  energy without entropy=  -0.143788653107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0661
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2646: real time    2.2648
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3380: real time    2.3591

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2661563E-04  (-0.6050467E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6001537 magnetization 

  free energy =  -0.143795440910E+04  energy without entropy=  -0.143788660556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5692: real time    0.5695
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0654: real time    0.0654
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.10398-17017.16858-17235.46170  -146.15186  -268.70683   -92.72802
  Hartree  2463.64900  2670.56993  2550.19986   -99.12906  -284.36862   -93.12950
  E(xc)   -3986.95794 -3989.83952 -3987.72187     0.64889    -0.88780    -1.36243
  Local    2533.35798  2051.50316  2386.16263   238.98826   564.74913   193.86805
  n-local -2679.22726 -2679.22726 -2679.22726     0.00000     0.00000     0.00000
  augment  1409.10829  1409.10829  1409.10829     0.00000     0.00000     0.00000
  Kinetic 10493.37112 10504.70077 10491.15030     1.94242     4.46833    -5.94012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.43427   -25.98468   -41.42122    -3.70136    15.25421     0.70799
  in kB     -27.30210   -18.45843   -29.42391    -2.62929    10.83595     0.50293
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.31 kB
  Total+kin.    -5.076      -1.659     -12.209      -4.336      10.212       2.087


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.95440910 eV

  energy  without entropy=    -1437.88660556  energy(sigma->0) =    -1437.93180792
 
 d Force = 0.3011279E+00[ 0.167E+00, 0.436E+00]  d Energy = 0.3009231E+00 0.205E-03
 d Force =-0.2651251E+01[-0.472E+01,-0.581E+00]  d Ewald  =-0.2651774E+01 0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0167

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.954409  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.555722 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5364: real time    0.6479
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36837.00 KBytes
  max/ min on nodes  :       4620.52       4590.98

    ORTHCH:  cpu time    0.2509: real time    0.2509
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3625: real time   15.6715


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6875: real time    3.6879
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8224: real time    3.8443

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2725123E+00  (-0.6440863E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.5987360 magnetization 

  free energy =  -0.143822689479E+04  energy without entropy=  -0.143816915202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5883: real time    3.5888
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7214: real time    3.7516

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9175764E-02  (-0.9880213E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.5927212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  1.9996  1.9488  1.9488  1.5133  1.5133  1.3419  1.3419  1.0239  1.0239  1.0568
  1.0568  0.9477  0.8434  0.5943  0.5943  0.7371  0.5560  0.5560  0.6729  0.6144
  0.5087  0.5087  0.4099  0.4099  0.2824  0.2824  0.2673  0.4050  0.4050  0.4659
  0.3504  0.3504  0.4129  0.4129  0.4236  0.3796  0.3911

  free energy =  -0.143823607056E+04  energy without entropy=  -0.143817828939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0648
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4236: real time    3.4240
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5648: real time    3.5850

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4123361E-03  (-0.5489686E-03)
 number of electron     895.9999732 magnetization 
 augmentation part      199.5935501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  1.9690  1.9690  1.9951  1.5570  1.5570  1.3352  1.3352  1.0386  1.0386  1.0639
  1.0639  1.0758  0.8747  0.6850  0.6850  0.7596  0.5686  0.5686  0.6087  0.5710
  0.5710  0.4866  0.4866  0.2859  0.2859  0.2676  0.3986  0.3986  0.4112  0.4112
  0.4802  0.3825  0.3825  0.3480  0.3480  0.3743  0.4094  0.4405

  free energy =  -0.143823648289E+04  energy without entropy=  -0.143817860294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0652
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3542: real time    2.3545
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4278: real time    2.4484

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1137763E-04  (-0.7126730E-04)
 number of electron     895.9999732 magnetization 
 augmentation part      199.5935501 magnetization 

  free energy =  -0.143823649427E+04  energy without entropy=  -0.143817865571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5626: real time    0.5627
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.29549-17014.03690-17230.80672  -146.19321  -259.49021   -78.35220
  Hartree  2458.75494  2672.97415  2555.33120   -98.11059  -279.66162   -85.20415
  E(xc)   -3986.76814 -3989.73211 -3987.56394     0.68874    -0.87954    -1.24781
  Local    2542.79009  2045.43879  2375.85034   237.22880   550.78711   171.54444
  n-local -2678.27451 -2678.27451 -2678.27451     0.00000     0.00000     0.00000
  augment  1409.19619  1409.19619  1409.19619     0.00000     0.00000     0.00000
  Kinetic 10492.67830 10503.45416 10490.23069     2.44229     4.79647    -6.05016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.55009   -26.61170   -41.66822    -3.94398    15.55222     0.69011
  in kB     -27.38437   -18.90384   -29.59936    -2.80164    11.04764     0.49023
  external pressure =      -25.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.55 kB
  Total+kin.    -5.300      -1.982     -12.379      -4.563      10.427       2.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23649427 eV

  energy  without entropy=    -1438.17865571  energy(sigma->0) =    -1438.21721475
 
 d Force = 0.2815547E+00[ 0.147E+00, 0.416E+00]  d Energy = 0.2820852E+00-0.530E-03
 d Force =-0.2594831E+01[-0.467E+01,-0.517E+00]  d Ewald  =-0.2595344E+01 0.514E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1138


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.236494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.837807 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5422: real time    0.6409
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36831.38 KBytes
  max/ min on nodes  :       4619.81       4587.75

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5149: real time   15.7812


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0677
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.7172: real time    3.7177
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8497: real time    3.8772

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2519144E+00  (-0.7880426E-02)
 number of electron     895.9999627 magnetization 
 augmentation part      199.5884210 magnetization 

  free energy =  -0.143848839728E+04  energy without entropy=  -0.143843756673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0670
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6219: real time    3.6223
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7559: real time    3.7863

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1060240E-01  (-0.1130823E-01)
 number of electron     895.9999628 magnetization 
 augmentation part      199.5813971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  2.0393  1.8619  1.7911  1.7911  1.3004  1.3004  1.1915  1.1915  1.0261  1.0261
  0.8919  0.6859  0.6859  0.7193  0.7193  0.5548  0.5548  0.6990  0.2338  0.4984
  0.4984  0.3329  0.3329  0.5002  0.5002  0.5420  0.3589  0.3589  0.4364  0.4364
  0.3897  0.3897  0.3150  0.3401  0.3309

  free energy =  -0.143849899968E+04  energy without entropy=  -0.143844808204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4792: real time    3.4796
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6177: real time    3.6394

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4045871E-03  (-0.6940331E-03)
 number of electron     895.9999628 magnetization 
 augmentation part      199.5823745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.0045  1.8554  1.7792  1.7792  1.3624  1.3624  1.2508  1.2508  1.0021  1.0021
  0.8970  0.7869  0.7869  0.6958  0.6958  0.5606  0.5606  0.4883  0.4883  0.5810
  0.5654  0.5150  0.5150  0.2429  0.3615  0.3615  0.4494  0.4494  0.4016  0.4016
  0.3032  0.3538  0.3538  0.3741  0.3309  0.3428

  free energy =  -0.143849940427E+04  energy without entropy=  -0.143844879232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0706
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.5417: real time    2.5420
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6154: real time    2.6403

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.3373432E-04  (-0.9484833E-04)
 number of electron     895.9999628 magnetization 
 augmentation part      199.5823745 magnetization 

  free energy =  -0.143849943800E+04  energy without entropy=  -0.143844873309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.36744-17010.96388-17226.21128  -146.32855  -250.97187   -64.71257
  Hartree  2453.98616  2675.41321  2560.22192   -97.33999  -275.29239   -77.89737
  E(xc)   -3986.61843 -3989.64747 -3987.43254     0.75551    -0.86266    -1.12649
  Local    2551.80712  2039.30289  2365.77501   235.89442   537.84973   150.61303
  n-local -2677.28360 -2677.28360 -2677.28360     0.00000     0.00000     0.00000
  augment  1409.19461  1409.19461  1409.19461     0.00000     0.00000     0.00000
  Kinetic 10492.07709 10502.16956 10489.14558     2.77937     5.09127    -6.18002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.83596   -27.44615   -42.22178    -4.23924    15.81407     0.69660
  in kB     -27.58744   -19.49660   -29.99259    -3.01138    11.23366     0.49483
  external pressure =      -25.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.95 kB
  Total+kin.    -5.666      -2.429     -12.769      -4.799      10.624       2.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.49943800 eV

  energy  without entropy=    -1438.44873309  energy(sigma->0) =    -1438.48253637
 
 d Force = 0.2628562E+00[ 0.129E+00, 0.396E+00]  d Energy = 0.2629437E+00-0.875E-04
 d Force =-0.2596235E+01[-0.468E+01,-0.511E+00]  d Ewald  =-0.2596727E+01 0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.499438  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.100751 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5298: real time    0.5852
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36837.14 KBytes
  max/ min on nodes  :       4622.20       4589.02

    ORTHCH:  cpu time    0.2619: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7928: real time   16.0237


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0636
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7868: real time    3.7872
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9147: real time    3.9401

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2339447E+00  (-0.7223255E-02)
 number of electron     895.9999554 magnetization 
 augmentation part      199.5753200 magnetization 

  free energy =  -0.143873334894E+04  energy without entropy=  -0.143868436148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0668
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6474: real time    3.6477
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8105

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1027958E-01  (-0.1122332E-01)
 number of electron     895.9999554 magnetization 
 augmentation part      199.5728302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  2.0548  1.9351  1.7609  1.7609  1.5171  1.4768  1.2620  1.2620  1.0776  1.0776
  0.9060  0.7492  0.7492  0.6643  0.6643  0.6860  0.6860  0.5679  0.5679  0.2396
  0.5998  0.2645  0.3445  0.3445  0.4791  0.4791  0.5019  0.5019  0.5190  0.5190
  0.3263  0.3263  0.3627  0.3627  0.4270  0.4270  0.3593  0.4054

  free energy =  -0.143874362852E+04  energy without entropy=  -0.143869505887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4064: real time    3.4068
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5367: real time    3.5685

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3678235E-03  (-0.6548212E-03)
 number of electron     895.9999554 magnetization 
 augmentation part      199.5747685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.0723  1.8865  1.7724  1.7724  1.5674  1.4313  1.2531  1.2531  1.0755  1.0755
  0.9079  0.7793  0.7793  0.6711  0.6711  0.6831  0.6831  0.5923  0.5923  0.6079
  0.4972  0.4972  0.4640  0.4640  0.5518  0.2410  0.3021  0.3021  0.4321  0.4321
  0.4643  0.4318  0.3198  0.3198  0.3957  0.3957  0.3617  0.3617  0.3578

  free energy =  -0.143874399634E+04  energy without entropy=  -0.143869528406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0681
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3490: real time    2.3493
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4128: real time    2.4453

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4433088E-04  (-0.7191580E-04)
 number of electron     895.9999554 magnetization 
 augmentation part      199.5747685 magnetization 

  free energy =  -0.143874404067E+04  energy without entropy=  -0.143869534433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.18651-17007.92614-17221.77834  -146.51707  -243.28173   -51.89191
  Hartree  2449.07157  2678.05201  2564.90942   -96.67297  -271.24768   -71.03933
  E(xc)   -3986.47501 -3989.55981 -3987.29554     0.84742    -0.83914    -0.99928
  Local    2560.77653  2033.00480  2356.22156   234.78212   526.01162   130.96325
  n-local -2676.32971 -2676.32971 -2676.32971     0.00000     0.00000     0.00000
  augment  1409.20596  1409.20596  1409.20596     0.00000     0.00000     0.00000
  Kinetic 10491.64308 10500.96836 10487.98795     2.94378     5.34191    -6.31317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.92557   -28.21600   -42.71018    -4.61673    15.98497     0.71955
  in kB     -27.65110   -20.04347   -30.33953    -3.27953    11.35506     0.51114
  external pressure =      -26.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.28 kB
  Total+kin.    -5.910      -2.811     -13.114      -5.066      10.764       2.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.74404067 eV

  energy  without entropy=    -1438.69534433  energy(sigma->0) =    -1438.72780856
 
 d Force = 0.2450404E+00[ 0.111E+00, 0.379E+00]  d Energy = 0.2446027E+00 0.438E-03
 d Force =-0.2650753E+01[-0.474E+01,-0.559E+00]  d Ewald  =-0.2651220E+01 0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.744041  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.345353 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5260: real time    0.5817
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36836.72 KBytes
  max/ min on nodes  :       4623.33       4590.98

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5909: real time   15.8370


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0646
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7767: real time    3.7770
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9042: real time    3.9304

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2156636E+00  (-0.7358361E-02)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5701938 magnetization 

  free energy =  -0.143895965989E+04  energy without entropy=  -0.143890728852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0689
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6282: real time    3.6285
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7659: real time    3.7917

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1124042E-01  (-0.1190901E-01)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5654644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.0892  2.0124  1.7421  1.7421  1.3447  1.1704  1.1704  1.1567  1.1567  1.0941
  0.8649  0.8649  0.6767  0.6767  0.7731  0.5174  0.5174  0.5864  0.5864  0.5475
  0.5475  0.2649  0.2649  0.2598  0.5701  0.4309  0.4309  0.4452  0.4452  0.5023
  0.3387  0.3387  0.3707  0.3707  0.3846  0.3846

  free energy =  -0.143897090031E+04  energy without entropy=  -0.143891844958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0689
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4498: real time    3.4503
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5887: real time    3.6132

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4580558E-03  (-0.6692178E-03)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5668169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.0983  2.0102  1.7446  1.7446  1.3513  1.2239  1.2239  1.1578  1.1578  1.0764
  0.8808  0.8808  0.8126  0.6732  0.6732  0.5286  0.5286  0.5981  0.5981  0.5493
  0.5493  0.5654  0.2770  0.2770  0.2579  0.4897  0.4897  0.3920  0.3920  0.4228
  0.4228  0.2959  0.4153  0.3587  0.3587  0.3774  0.3774

  free energy =  -0.143897135837E+04  energy without entropy=  -0.143891900135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0667
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.4512: real time    2.4514
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5155: real time    2.5467

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2718166E-04  (-0.7772254E-04)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5668169 magnetization 

  free energy =  -0.143897138555E+04  energy without entropy=  -0.143891893117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.64072-17004.89155-17217.60529  -146.71790  -236.54365   -39.97271
  Hartree  2444.63952  2681.02802  2569.20752   -96.13306  -267.55603   -64.75298
  E(xc)   -3986.33796 -3989.46691 -3987.14871     0.95940    -0.80754    -0.87056
  Local    2569.03334  2026.44208  2347.51612   233.87931   515.39487   112.75765
  n-local -2675.44462 -2675.44462 -2675.44462     0.00000     0.00000     0.00000
  augment  1409.22798  1409.22798  1409.22798     0.00000     0.00000     0.00000
  Kinetic 10491.32706 10499.84738 10486.78832     2.96129     5.51553    -6.44438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.82688   -28.88911   -43.09017    -5.05097    16.00318     0.71702
  in kB     -27.58099   -20.52161   -30.60946    -3.58800    11.36799     0.50934
  external pressure =      -26.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.51 kB
  Total+kin.    -6.033      -3.109     -13.383      -5.347      10.801       2.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.97138555 eV

  energy  without entropy=    -1438.91893117  energy(sigma->0) =    -1438.95390076
 
 d Force = 0.2279450E+00[ 0.943E-01, 0.362E+00]  d Energy = 0.2273449E+00 0.600E-03
 d Force =-0.2753275E+01[-0.485E+01,-0.655E+00]  d Ewald  =-0.2753663E+01 0.388E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.971386  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.572698 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5285: real time    0.5851
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4625.72       4592.81

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7221: real time   15.9625


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7608: real time    3.7611
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9170

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1999380E+00  (-0.7976423E-02)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5640878 magnetization 

  free energy =  -0.143917129640E+04  energy without entropy=  -0.143911068181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6709: real time    3.6713
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8344

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1182480E-01  (-0.1243747E-01)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5624059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1598  1.9896  1.8145  1.8145  1.3854  1.2586  1.2586  1.1826  1.1826  1.1358
  0.8372  0.8372  0.8434  0.7714  0.7714  0.6742  0.6742  0.4866  0.4866  0.5328
  0.5328  0.5654  0.5654  0.5703  0.5456  0.4851  0.4851  0.2245  0.4183  0.4183
  0.2782  0.2782  0.2917  0.3377  0.3377  0.3780  0.3780  0.4168  0.3822

  free energy =  -0.143918312120E+04  energy without entropy=  -0.143912274963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4273: real time    3.4277
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5659: real time    3.5912

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5147701E-03  (-0.6693584E-03)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5614163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.1843  1.9193  1.8423  1.8423  1.2567  1.2567  1.1691  1.1691  0.9607  0.7874
  0.7874  0.8017  0.7068  0.7068  0.7242  0.5482  0.5482  0.6220  0.6220  0.2059
  0.5243  0.5243  0.2811  0.2811  0.4949  0.4099  0.4099  0.4243  0.4243  0.3608
  0.3608  0.4047  0.4047  0.3629  0.3629

  free energy =  -0.143918363597E+04  energy without entropy=  -0.143912343102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0643
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3766: real time    2.3768
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4398: real time    2.4687

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4923823E-04  (-0.8147290E-04)
 number of electron     895.9999493 magnetization 
 augmentation part      199.5614163 magnetization 

  free energy =  -0.143918368521E+04  energy without entropy=  -0.143912331074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.63896-17001.81917-17213.77872  -146.88839  -230.87320   -29.03643
  Hartree  2440.74810  2683.95147  2573.28788   -95.61587  -264.25062   -59.08863
  E(xc)   -3986.20709 -3989.36892 -3987.00125     1.08973    -0.76820    -0.73526
  Local    2576.39304  2019.94586  2339.48550   233.05693   506.17296    96.15180
  n-local -2674.61901 -2674.61901 -2674.61901     0.00000     0.00000     0.00000
  augment  1409.25034  1409.25034  1409.25034     0.00000     0.00000     0.00000
  Kinetic 10491.08536 10498.80882 10485.60533     2.84319     5.59667    -6.56778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.61970   -29.48209   -43.40141    -5.51441    15.87761     0.72370
  in kB     -27.43382   -20.94285   -30.83055    -3.91720    11.27879     0.51409
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.68 kB
  Total+kin.    -6.090      -3.338     -13.603      -5.623      10.742       2.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.18368521 eV

  energy  without entropy=    -1439.12331074  energy(sigma->0) =    -1439.16356039
 
 d Force = 0.2126244E+00[ 0.796E-01, 0.346E+00]  d Energy = 0.2122997E+00 0.325E-03
 d Force =-0.2900425E+01[-0.500E+01,-0.796E+00]  d Ewald  =-0.2900738E+01 0.314E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.183685  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.784998 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5457: real time    0.5977
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36840.52 KBytes
  max/ min on nodes  :       4626.14       4591.69

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6858: real time   15.9141


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0699
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7295: real time    3.7298
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8610: real time    3.8905

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1896326E+00  (-0.5918043E-02)
 number of electron     895.9999544 magnetization 
 augmentation part      199.5592846 magnetization 

  free energy =  -0.143937326860E+04  energy without entropy=  -0.143930324936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0710
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6360: real time    3.6363
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7761: real time    3.8028

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1019598E-01  (-0.1080367E-01)
 number of electron     895.9999544 magnetization 
 augmentation part      199.5538050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1715  1.9749  1.9749  1.7034  1.3691  1.3691  1.1232  1.1232  1.1359  0.8186
  0.8186  0.8416  0.8416  0.7349  0.6835  0.6835  0.5279  0.5279  0.5457  0.5457
  0.2053  0.6229  0.2889  0.2889  0.2730  0.4520  0.4520  0.5406  0.3459  0.3459
  0.3962  0.3962  0.3818  0.3818  0.4617  0.4617  0.4831

  free energy =  -0.143938346457E+04  energy without entropy=  -0.143931330878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0703
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3675: real time    3.3678
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4990: real time    3.5329

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4656715E-03  (-0.5719278E-03)
 number of electron     895.9999544 magnetization 
 augmentation part      199.5547503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1337  1.9731  1.9731  1.6577  1.6577  1.3750  1.2171  1.2171  0.9926  0.9926
  0.9400  0.9400  0.7892  0.7892  0.4820  0.4820  0.6746  0.6746  0.5657  0.5657
  0.6254  0.5751  0.5751  0.2037  0.4650  0.4650  0.2781  0.2984  0.2984  0.3463
  0.3463  0.4931  0.3866  0.3866  0.3771  0.3984  0.3984  0.4277

  free energy =  -0.143938393025E+04  energy without entropy=  -0.143931394229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3524: real time    2.3526
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4163: real time    2.4502

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5522526E-04  (-0.6789739E-04)
 number of electron     895.9999544 magnetization 
 augmentation part      199.5547503 magnetization 

  free energy =  -0.143938398547E+04  energy without entropy=  -0.143931395332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5686: real time    0.5688
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0432: real time    0.0434
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.11407-16998.66512-17210.36828  -146.98291  -226.37538   -19.16298
  Hartree  2437.11583  2687.16635  2576.86951   -95.49801  -261.58830   -53.89371
  E(xc)   -3986.09107 -3989.26591 -3986.86469     1.23336    -0.71579    -0.59165
  Local    2582.95464  2013.00851  2332.37741   232.66179   498.75334    81.06317
  n-local -2673.87169 -2673.87169 -2673.87169     0.00000     0.00000     0.00000
  augment  1409.24376  1409.24376  1409.24376     0.00000     0.00000     0.00000
  Kinetic 10490.86465 10497.80783 10484.49832     2.62826     5.52884    -6.66150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.52942   -30.20775   -43.74714    -5.95750    15.60272     0.75333
  in kB     -27.36969   -21.45832   -31.07614    -4.23196    11.08352     0.53513
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.91 kB
  Total+kin.    -6.237      -3.655     -13.847      -5.863      10.584       2.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.38398547 eV

  energy  without entropy=    -1439.31395332  energy(sigma->0) =    -1439.36064142
 
 d Force = 0.2004276E+00[ 0.688E-01, 0.332E+00]  d Energy = 0.2003003E+00 0.127E-03
 d Force =-0.3089182E+01[-0.520E+01,-0.979E+00]  d Ewald  =-0.3089405E+01 0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.383985  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.985298 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5402: real time    0.5927
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36833.48 KBytes
  max/ min on nodes  :       4625.72       4588.59

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5486: real time   15.7886


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0697
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7197: real time    3.7200
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8516: real time    3.8806

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1816283E+00  (-0.5418439E-02)
 number of electron     895.9999617 magnetization 
 augmentation part      199.5481016 magnetization 

  free energy =  -0.143956555854E+04  energy without entropy=  -0.143948647823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0709
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6262: real time    3.6266
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7934

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9031376E-02  (-0.9666018E-02)
 number of electron     895.9999617 magnetization 
 augmentation part      199.5467755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.2410  2.0936  1.7142  1.7142  1.3642  1.2563  1.2563  1.2646  0.9764  0.9764
  0.7384  0.7384  0.8220  0.7617  0.7617  0.4738  0.4738  0.1929  0.5253  0.5253
  0.5448  0.5448  0.2594  0.4339  0.4339  0.4602  0.4497  0.4497  0.3578  0.3578
  0.3212  0.3212  0.3596  0.3596  0.3968

  free energy =  -0.143957458992E+04  energy without entropy=  -0.143949556510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0797
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3936: real time    3.3939
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5334: real time    3.5692

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4002907E-03  (-0.5243123E-03)
 number of electron     895.9999617 magnetization 
 augmentation part      199.5463497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.2452  2.0973  1.7193  1.7193  1.3950  1.3195  1.3195  1.2539  0.9872  0.9872
  0.8694  0.7469  0.7469  0.7509  0.7509  0.5613  0.5613  0.5644  0.5644  0.3968
  0.3968  0.1967  0.4527  0.4527  0.2542  0.4676  0.4676  0.3580  0.3580  0.3238
  0.3238  0.3602  0.3602  0.3992  0.3992  0.4155

  free energy =  -0.143957499021E+04  energy without entropy=  -0.143949600311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0699
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2565: real time    2.2567
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3301: real time    2.3548

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2677377E-04  (-0.5956221E-04)
 number of electron     895.9999617 magnetization 
 augmentation part      199.5463497 magnetization 

  free energy =  -0.143957501698E+04  energy without entropy=  -0.143949612028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5674: real time    0.5677
    STRESS:  cpu time    0.2048: real time    0.2048
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.02459-16995.38222-17207.42427  -146.95453  -223.14167   -10.42946
  Hartree  2434.03714  2690.81043  2579.85076   -95.36859  -259.60078   -49.64496
  E(xc)   -3985.99128 -3989.16018 -3986.73961     1.38523    -0.65690    -0.44713
  Local    2588.47628  2005.49270  2326.34893   232.20860   493.23241    67.97898
  n-local -2673.16654 -2673.16654 -2673.16654     0.00000     0.00000     0.00000
  augment  1409.20910  1409.20910  1409.20910     0.00000     0.00000     0.00000
  Kinetic 10490.61505 10496.78942 10483.43974     2.36182     5.34074    -6.68818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.47632   -31.03878   -44.11338    -6.36747    15.17380     0.76925
  in kB     -27.33197   -22.04865   -31.33630    -4.52319    10.77883     0.54644
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.19 kB
  Total+kin.    -6.413      -4.043     -14.102      -6.061      10.321       2.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.57501698 eV

  energy  without entropy=    -1439.49612028  energy(sigma->0) =    -1439.54871808
 
 d Force = 0.1912453E+00[ 0.600E-01, 0.322E+00]  d Energy = 0.1910315E+00 0.214E-03
 d Force =-0.3316619E+01[-0.543E+01,-0.120E+01]  d Ewald  =-0.3316740E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1235


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.575017  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.176330 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5261: real time    0.6134
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4628.39       4585.92

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4422: real time   15.7475


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7058: real time    3.7062
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8340: real time    3.8683

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1748313E+00  (-0.5546123E-02)
 number of electron     895.9999687 magnetization 
 augmentation part      199.5418582 magnetization 

  free energy =  -0.143974982154E+04  energy without entropy=  -0.143966430280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6345: real time    3.6348
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7641: real time    3.7984

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9065643E-02  (-0.9680634E-02)
 number of electron     895.9999687 magnetization 
 augmentation part      199.5409329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.2590  2.0481  1.7648  1.7648  1.5243  1.5243  1.1967  1.1967  1.0393  1.0393
  0.7507  0.7507  0.8205  0.7649  0.7649  0.6834  0.6834  0.5641  0.5641  0.1719
  0.4569  0.4569  0.4781  0.4781  0.2645  0.4615  0.4615  0.4885  0.2989  0.3085
  0.3815  0.3815  0.3562  0.3562  0.4236  0.4121  0.4121  0.3606

  free energy =  -0.143975888718E+04  energy without entropy=  -0.143967364411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0620
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3944: real time    3.3947
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5330: real time    3.5516

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3436399E-03  (-0.5130461E-03)
 number of electron     895.9999687 magnetization 
 augmentation part      199.5404241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  2.2561  2.0518  1.7777  1.7777  1.6572  1.5049  1.1583  1.1583  1.0556  1.0556
  0.8074  0.8074  0.8221  0.8221  0.7327  0.6599  0.6599  0.5468  0.5468  0.1722
  0.5381  0.5381  0.4831  0.4831  0.3897  0.3897  0.2673  0.2779  0.2779  0.4635
  0.4635  0.4810  0.4329  0.4329  0.3258  0.3937  0.3937  0.3619  0.3619

  free energy =  -0.143975923082E+04  energy without entropy=  -0.143967391624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0634
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.1589: real time    2.1591
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2315: real time    2.2509

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2595578E-04  (-0.5005475E-04)
 number of electron     895.9999687 magnetization 
 augmentation part      199.5404241 magnetization 

  free energy =  -0.143975925677E+04  energy without entropy=  -0.143967396402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.35455-16991.92197-17204.97348  -146.75004  -221.24969    -2.90930
  Hartree  2431.14384  2694.73500  2582.49730   -95.40751  -258.18726   -45.91395
  E(xc)   -3985.88659 -3989.03619 -3986.61266     1.54174    -0.58854    -0.29553
  Local    2593.35636  1997.52672  2321.19838   231.84355   489.56335    56.57613
  n-local -2672.52989 -2672.52989 -2672.52989     0.00000     0.00000     0.00000
  augment  1409.18273  1409.18273  1409.18273     0.00000     0.00000     0.00000
  Kinetic 10490.36503 10495.83550 10482.53030     2.03830     5.00924    -6.65775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.35455   -31.83956   -44.33880    -6.73396    14.54710     0.79961
  in kB     -27.24547   -22.61750   -31.49643    -4.78352    10.33365     0.56801
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.40 kB
  Total+kin.    -6.544      -4.411     -14.251      -6.215       9.924       2.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.75925677 eV

  energy  without entropy=    -1439.67396402  energy(sigma->0) =    -1439.73082586
 
 d Force = 0.1845672E+00[ 0.542E-01, 0.315E+00]  d Energy = 0.1842398E+00 0.327E-03
 d Force =-0.3581489E+01[-0.570E+01,-0.146E+01]  d Ewald  =-0.3581515E+01 0.260E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.759257  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.360569 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5336: real time    0.5866
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4628.39       4588.59

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3194: real time   15.5417


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0618
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6600: real time    3.6603
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1712791E+00  (-0.5508539E-02)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5376749 magnetization 

  free energy =  -0.143993050991E+04  energy without entropy=  -0.143984236257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0671
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6644: real time    3.6648
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8024: real time    3.8253

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8553007E-02  (-0.9146133E-02)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5341068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  2.2898  1.9182  1.8935  1.8935  1.6249  1.1139  1.1139  1.0631  1.0631  0.9865
  0.9102  0.9102  0.7090  0.7090  0.5715  0.5715  0.6056  0.4487  0.4487  0.2014
  0.5235  0.5235  0.4468  0.4468  0.2689  0.3417  0.3417  0.4449  0.4449  0.4027
  0.4027  0.2903  0.3118  0.3494  0.3924  0.3924

  free energy =  -0.143993906291E+04  energy without entropy=  -0.143985070719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3421: real time    3.3425
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4733: real time    3.5011

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3499236E-03  (-0.4600441E-03)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5345263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.3058  1.9254  1.9254  1.8835  1.7235  1.1307  1.1307  1.0692  1.0692  0.9001
  0.9001  0.9339  0.7692  0.7692  0.6137  0.6137  0.6297  0.4765  0.4765  0.2007
  0.5398  0.5128  0.5128  0.4458  0.4458  0.2647  0.3364  0.3364  0.3749  0.3749
  0.4337  0.4337  0.2974  0.3154  0.3513  0.3743  0.4042

  free energy =  -0.143993941284E+04  energy without entropy=  -0.143985126690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2716: real time    2.2718
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3434: real time    2.3627

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3183673E-04  (-0.4927449E-04)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5345263 magnetization 

  free energy =  -0.143993944467E+04  energy without entropy=  -0.143985117616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.11043-16988.23963-17203.01620  -146.31208  -220.75792     3.32846
  Hartree  2429.03774  2698.89439  2584.61137   -95.41246  -257.49573   -42.91833
  E(xc)   -3985.77692 -3988.89827 -3986.49041     1.69589    -0.51386    -0.14043
  Local    2596.99104  1989.10539  2317.07619   231.28937   487.99424    47.09957
  n-local -2671.97564 -2671.97564 -2671.97564     0.00000     0.00000     0.00000
  augment  1409.15833  1409.15833  1409.15833     0.00000     0.00000     0.00000
  Kinetic 10490.04929 10494.93864 10481.74849     1.70738     4.56445    -6.54803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.25807   -32.64827   -44.51934    -7.03190    13.79117     0.82124
  in kB     -27.17693   -23.19197   -31.62468    -4.99517     9.79667     0.58338
  external pressure =      -27.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.61 kB
  Total+kin.    -6.694      -4.791     -14.359      -6.311       9.441       2.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.93944467 eV

  energy  without entropy=    -1439.85117616  energy(sigma->0) =    -1439.91002184
 
 d Force = 0.1805811E+00[ 0.510E-01, 0.310E+00]  d Energy = 0.1801879E+00 0.393E-03
 d Force =-0.3884173E+01[-0.601E+01,-0.176E+01]  d Ewald  =-0.3884114E+01-0.592E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.939445  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.540757 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5317: real time    0.5829
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4630.36       4591.83

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3474: real time   15.5686


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6971: real time    3.6975
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8238: real time    3.8558

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1692974E+00  (-0.4744665E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5310127 magnetization 

  free energy =  -0.144010871029E+04  energy without entropy=  -0.144002084823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0637
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6592: real time    3.6595
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7973: real time    3.8177

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8652797E-02  (-0.9217375E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5283252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.2998  1.9629  1.9629  1.8765  1.7092  1.1636  1.1636  1.1303  1.1303  0.9445
  0.9445  0.9883  0.9064  0.9064  0.6418  0.6418  0.6042  0.6042  0.1984  0.4479
  0.4479  0.5030  0.5030  0.4578  0.4578  0.4242  0.4242  0.4919  0.2712  0.3424
  0.3424  0.4080  0.4080  0.2991  0.3280  0.3280  0.4167  0.3862  0.3862

  free energy =  -0.144011736308E+04  energy without entropy=  -0.144002957346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0644
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3618: real time    3.3620
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4921: real time    3.5213

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3600954E-03  (-0.4631250E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5285312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.2725  1.9727  1.9727  1.7493  1.5916  1.3789  1.2464  1.2464  0.9539  0.9539
  0.8026  0.8026  0.7775  0.7775  0.4955  0.4955  0.5993  0.5993  0.2151  0.5446
  0.5446  0.4335  0.4335  0.3165  0.3165  0.2816  0.4397  0.4397  0.3520  0.3520
  0.4237  0.4237  0.3408  0.3408  0.3811

  free energy =  -0.144011772318E+04  energy without entropy=  -0.144002998094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0638
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.2531: real time    2.2534
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3270: real time    2.3458

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2586903E-04  (-0.5182005E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5285312 magnetization 

  free energy =  -0.144011774905E+04  energy without entropy=  -0.144003001533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0627: real time    0.0628
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.31807-16984.29650-17201.52566  -145.57975  -221.70536     8.22257
  Hartree  2427.30027  2703.43720  2586.31252   -95.74355  -257.30693   -40.59626
  E(xc)   -3985.67263 -3988.74839 -3986.37969     1.84912    -0.43678     0.01964
  Local    2599.82389  1980.06477  2313.81842   230.90347   488.31003    39.53158
  n-local -2671.46924 -2671.46924 -2671.46924     0.00000     0.00000     0.00000
  augment  1409.12440  1409.12440  1409.12440     0.00000     0.00000     0.00000
  Kinetic 10489.64804 10494.05435 10481.06280     1.38783     4.03168    -6.35922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.19482   -33.46489   -44.68793    -7.18288    12.89264     0.81832
  in kB     -27.13200   -23.77206   -31.74444    -5.10242     9.15840     0.58130
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.83 kB
  Total+kin.    -6.867      -5.186     -14.447      -6.298       8.862       2.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.11774905 eV

  energy  without entropy=    -1440.03001533  energy(sigma->0) =    -1440.08850448
 
 d Force = 0.1784073E+00[ 0.492E-01, 0.308E+00]  d Energy = 0.1783044E+00 0.103E-03
 d Force =-0.4226406E+01[-0.636E+01,-0.209E+01]  d Ewald  =-0.4226277E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.117749  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.719062 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5289: real time    0.5940
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4628.39       4590.28

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3794: real time   15.6262


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6884: real time    3.6887
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8193: real time    3.8405

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1689269E+00  (-0.4305710E-02)
 number of electron     895.9999569 magnetization 
 augmentation part      199.5236595 magnetization 

  free energy =  -0.144028665011E+04  energy without entropy=  -0.144020227440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6650: real time    3.6653
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8024: real time    3.8244

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8299425E-02  (-0.8906618E-02)
 number of electron     895.9999569 magnetization 
 augmentation part      199.5208195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2741  2.0261  1.9055  1.9055  1.5219  1.4511  1.2759  1.2759  0.9842  0.9842
  0.8629  0.8629  0.8747  0.7318  0.6714  0.6714  0.6518  0.4930  0.4930  0.2116
  0.4734  0.4734  0.4360  0.4360  0.2969  0.2969  0.4743  0.4743  0.4063  0.4063
  0.4160  0.4160  0.3082  0.3206  0.3539  0.3539  0.3846

  free energy =  -0.144029494954E+04  energy without entropy=  -0.144021048224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0622
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3772: real time    3.3776
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5153: real time    3.5339

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3381243E-03  (-0.4682570E-03)
 number of electron     895.9999569 magnetization 
 augmentation part      199.5215331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2692  2.0352  1.9127  1.9127  1.5950  1.3661  1.3661  1.4119  0.9866  0.9866
  0.8154  0.8154  0.9112  0.7696  0.7696  0.6608  0.6608  0.4969  0.4969  0.4732
  0.4732  0.2053  0.4290  0.4290  0.4999  0.4999  0.2826  0.2826  0.4855  0.3697
  0.3697  0.3925  0.3925  0.3192  0.3527  0.3527  0.3858  0.3858

  free energy =  -0.144029528766E+04  energy without entropy=  -0.144021086251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0628
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2333: real time    2.2335
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3050: real time    2.3246

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2005354E-04  (-0.4900398E-04)
 number of electron     895.9999569 magnetization 
 augmentation part      199.5215331 magnetization 

  free energy =  -0.144029530772E+04  energy without entropy=  -0.144021079360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5696: real time    0.5698
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.02038-16980.06515-17200.44819  -144.48837  -224.10926    11.72114
  Hartree  2426.01259  2708.24989  2587.71280   -96.02192  -258.01019   -38.92190
  E(xc)   -3985.57369 -3988.58253 -3986.28456     1.99603    -0.35733     0.18106
  Local    2601.70753  1970.37907  2311.16023   230.23638   490.92084    33.85360
  n-local -2671.01734 -2671.01734 -2671.01734     0.00000     0.00000     0.00000
  augment  1409.06505  1409.06505  1409.06505     0.00000     0.00000     0.00000
  Kinetic 10489.17170 10493.19004 10480.53575     1.11776     3.43521    -6.06823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.28602   -34.41245   -44.90775    -7.16012    11.87927     0.76566
  in kB     -27.19679   -24.44517   -31.90059    -5.08625     8.43854     0.54389
  external pressure =      -27.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.13 kB
  Total+kin.    -7.151      -5.687     -14.559      -6.162       8.207       2.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.29530772 eV

  energy  without entropy=    -1440.21079360  energy(sigma->0) =    -1440.26713634
 
 d Force = 0.1773970E+00[ 0.486E-01, 0.306E+00]  d Energy = 0.1775587E+00-0.162E-03
 d Force =-0.4607036E+01[-0.675E+01,-0.246E+01]  d Ewald  =-0.4606850E+01-0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.295308  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.896620 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5369: real time    0.5884
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4627.69       4593.66

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4122: real time   15.6185


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6865: real time    3.6869
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8128: real time    3.8398

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1676005E+00  (-0.5134783E-02)
 number of electron     895.9999546 magnetization 
 augmentation part      199.5145148 magnetization 

  free energy =  -0.144046288812E+04  energy without entropy=  -0.144038385658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6673: real time    3.6676
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8286

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8972717E-02  (-0.9557199E-02)
 number of electron     895.9999546 magnetization 
 augmentation part      199.5127022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.2190  1.9068  1.8293  1.8293  1.4875  1.4875  1.0758  1.0758  1.0212  0.9083
  0.9083  0.8547  0.8547  0.6810  0.6054  0.6054  0.5750  0.5750  0.4670  0.4670
  0.4542  0.4542  0.2346  0.3925  0.3925  0.2853  0.2853  0.3760  0.3760  0.3396
  0.3396  0.4241  0.4241  0.4188  0.3846

  free energy =  -0.144047186084E+04  energy without entropy=  -0.144039288711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0650
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3933: real time    3.3936
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5247: real time    3.5524

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4075177E-03  (-0.5086002E-03)
 number of electron     895.9999546 magnetization 
 augmentation part      199.5133402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.2190  1.9023  1.8274  1.8274  1.5886  1.5886  1.1663  1.0232  1.0232  0.9793
  0.9793  0.8556  0.8556  0.7114  0.7114  0.4541  0.4541  0.5279  0.5279  0.5332
  0.5332  0.4781  0.4781  0.2525  0.2878  0.2878  0.3699  0.3699  0.4859  0.3440
  0.3440  0.3904  0.3904  0.3828  0.4153  0.4153

  free energy =  -0.144047226836E+04  energy without entropy=  -0.144039328787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2604: real time    2.2606
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3246: real time    2.3503

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2827410E-04  (-0.5760075E-04)
 number of electron     895.9999546 magnetization 
 augmentation part      199.5133402 magnetization 

  free energy =  -0.144047229663E+04  energy without entropy=  -0.144039334826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.27276-16975.53346-17199.70086  -142.96944  -227.96320    13.78546
  Hartree  2425.24185  2713.34313  2588.72494   -96.06391  -259.61733   -38.09830
  E(xc)   -3985.47598 -3988.40782 -3986.20573     2.13074    -0.28238     0.34626
  Local    2602.70759  1960.08565  2309.14474   228.99883   495.84184    30.32842
  n-local -2670.62437 -2670.62437 -2670.62437     0.00000     0.00000     0.00000
  augment  1408.99080  1408.99080  1408.99080     0.00000     0.00000     0.00000
  Kinetic 10488.60791 10492.36283 10480.15330     0.92268     2.83404    -5.66317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.45644   -35.41472   -45.14866    -6.98110    10.81298     0.69866
  in kB     -27.31785   -25.15713   -32.07172    -4.95908     7.68109     0.49630
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.47 kB
  Total+kin.    -7.491      -6.241     -14.669      -5.918       7.518       2.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.47229663 eV

  energy  without entropy=    -1440.39334826  energy(sigma->0) =    -1440.44598051
 
 d Force = 0.1769470E+00[ 0.485E-01, 0.305E+00]  d Energy = 0.1769889E+00-0.419E-04
 d Force =-0.5026835E+01[-0.718E+01,-0.288E+01]  d Ewald  =-0.5026630E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1233


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.472297  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.073609 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5307: real time    0.6034
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36837.28 KBytes
  max/ min on nodes  :       4620.66       4589.30

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4173: real time   15.6826


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0620
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7100: real time    3.7104
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8365: real time    3.8613

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1650867E+00  (-0.6475744E-02)
 number of electron     895.9999604 magnetization 
 augmentation part      199.5077834 magnetization 

  free energy =  -0.144063735505E+04  energy without entropy=  -0.144056550110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0668
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6233: real time    3.6237
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7646: real time    3.7860

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1020234E-01  (-0.1080432E-01)
 number of electron     895.9999604 magnetization 
 augmentation part      199.5052981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.2249  2.0048  1.8194  1.8194  1.6384  1.6384  1.3218  1.1406  1.1406  0.9316
  0.9316  0.8748  0.8748  0.7509  0.7509  0.5831  0.5831  0.4814  0.4814  0.5544
  0.5544  0.5688  0.4564  0.4564  0.2688  0.2688  0.3868  0.3868  0.2855  0.4624
  0.3453  0.3453  0.3909  0.3909  0.4019  0.4019  0.3859  0.3859

  free energy =  -0.144064755739E+04  energy without entropy=  -0.144057551782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4585: real time    3.4588
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5903: real time    3.6188

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4326052E-03  (-0.5693779E-03)
 number of electron     895.9999604 magnetization 
 augmentation part      199.5060924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.2235  1.9884  1.8186  1.8186  1.6048  1.6048  1.4725  1.2628  0.9661  0.9661
  0.9301  0.9301  0.8828  0.6948  0.6948  0.7377  0.7377  0.4460  0.4460  0.5809
  0.2617  0.2617  0.4907  0.4907  0.4986  0.4986  0.2817  0.4570  0.4570  0.4747
  0.3415  0.3415  0.3780  0.3780  0.4057  0.4057  0.3984  0.3937  0.3818

  free energy =  -0.144064799000E+04  energy without entropy=  -0.144057608760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0627
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1713: real time    2.1715
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2436: real time    2.2620

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2681978E-04  (-0.5780828E-04)
 number of electron     895.9999604 magnetization 
 augmentation part      199.5060924 magnetization 

  free energy =  -0.144064801682E+04  energy without entropy=  -0.144057607569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0432
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.14011-16970.70659-17199.17750  -140.95380  -233.23672    14.39039
  Hartree  2424.83021  2718.70027  2589.43524   -96.24040  -261.91481   -37.89036
  E(xc)   -3985.38451 -3988.21687 -3986.14434     2.25264    -0.21013     0.51477
  Local    2603.00868  1949.23609  2307.58223   227.52029   502.81946    28.70959
  n-local -2670.32044 -2670.32044 -2670.32044     0.00000     0.00000     0.00000
  augment  1408.89617  1408.89617  1408.89617     0.00000     0.00000     0.00000
  Kinetic 10487.97391 10491.53932 10479.93693     0.81919     2.26289    -5.14506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.76757   -36.50352   -45.42318    -6.60209     9.72069     0.57932
  in kB     -27.53886   -25.93058   -32.26673    -4.68985     6.90517     0.41153
  external pressure =      -28.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.86 kB
  Total+kin.    -7.930      -6.875     -14.786      -5.540       6.816       2.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.64801682 eV

  energy  without entropy=    -1440.57607569  energy(sigma->0) =    -1440.62403644
 
 d Force = 0.1760273E+00[ 0.474E-01, 0.305E+00]  d Energy = 0.1757202E+00 0.307E-03
 d Force =-0.5483552E+01[-0.764E+01,-0.333E+01]  d Ewald  =-0.5483327E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.648017  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.249329 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5340: real time    0.5876
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4621.50       4593.80

    ORTHCH:  cpu time    0.2555: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3782: real time   15.5928


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0607
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7590: real time    3.7593
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8870: real time    3.9098

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1633413E+00  (-0.5300628E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5000058 magnetization 

  free energy =  -0.144081133129E+04  energy without entropy=  -0.144074742099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6380: real time    3.6383
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7674: real time    3.7963

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8743860E-02  (-0.9386470E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.4982596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1474  2.1474  1.7674  1.7674  1.7961  1.5637  1.1276  1.1276  1.0377  0.9656
  0.9656  0.7771  0.7771  0.6965  0.6965  0.5842  0.5842  0.4691  0.4691  0.2349
  0.2349  0.4558  0.4558  0.3459  0.3459  0.3046  0.4740  0.4740  0.4511  0.4511
  0.3788  0.3788  0.4388  0.4087  0.4087  0.3758

  free energy =  -0.144082007515E+04  energy without entropy=  -0.144075602364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0666
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3793: real time    3.3796
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5095: real time    3.5398

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3469928E-03  (-0.5061965E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.4982206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1804  2.1804  1.8722  1.7629  1.7629  1.6033  1.1545  1.1545  1.0470  0.9253
  0.9253  0.7920  0.7920  0.7142  0.7142  0.6207  0.6207  0.4701  0.4701  0.2101
  0.5677  0.3760  0.3760  0.4617  0.4617  0.2665  0.4662  0.4662  0.2977  0.3567
  0.3567  0.3799  0.3799  0.4432  0.4180  0.4180  0.3820

  free energy =  -0.144082042214E+04  energy without entropy=  -0.144075669576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0606
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2167: real time    2.2169
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2808: real time    2.3057

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2791038E-04  (-0.5196862E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.4982206 magnetization 

  free energy =  -0.144082045005E+04  energy without entropy=  -0.144075663954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.69077-16965.60792-17198.75097  -138.37525  -239.87528    13.52643
  Hartree  2425.01363  2724.39880  2590.07211   -96.27106  -264.81059   -38.36243
  E(xc)   -3985.28799 -3987.99766 -3986.09388     2.36292    -0.14246     0.68146
  Local    2602.53215  1937.88852  2306.18886   225.49114   511.68024    29.07332
  n-local -2670.07329 -2670.07329 -2670.07329     0.00000     0.00000     0.00000
  augment  1408.82433  1408.82433  1408.82433     0.00000     0.00000     0.00000
  Kinetic 10487.27516 10490.68819 10479.89737     0.80695     1.75571    -4.48780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.03826   -37.51051   -45.56695    -5.98532     8.60761     0.43098
  in kB     -27.73115   -26.64590   -32.36886    -4.25172     6.11449     0.30615
  external pressure =      -28.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.20 kB
  Total+kin.    -8.338      -7.471     -14.792      -5.002       6.101       1.840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.82045005 eV

  energy  without entropy=    -1440.75663954  energy(sigma->0) =    -1440.79917988
 
 d Force = 0.1727982E+00[ 0.432E-01, 0.302E+00]  d Energy = 0.1724332E+00 0.365E-03
 d Force =-0.5974703E+01[-0.814E+01,-0.381E+01]  d Ewald  =-0.5974515E+01-0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0953


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.820450  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.421763 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5314: real time    0.5826
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4625.72       4596.33

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3822: real time   15.6066


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0624
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6964: real time    3.6968
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8237: real time    3.8488

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1564580E+00  (-0.5415507E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.4948925 magnetization 

  free energy =  -0.144097688014E+04  energy without entropy=  -0.144092173740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0655
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6836: real time    3.6839
       DOS:  cpu time    0.0018: real time    0.0047
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8492

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9222818E-02  (-0.9783861E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.4921093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1589  2.1589  1.9453  1.8125  1.8125  1.6045  1.2964  1.1356  1.1356  0.8086
  0.8086  0.8729  0.8729  0.8693  0.8120  0.8120  0.4712  0.4712  0.5788  0.5788
  0.2344  0.2344  0.5066  0.5066  0.4662  0.4662  0.2912  0.3470  0.3470  0.4648
  0.4648  0.3522  0.3747  0.3747  0.4117  0.4117  0.4080  0.4446  0.4364

  free energy =  -0.144098610296E+04  energy without entropy=  -0.144093115488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0639
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4224: real time    3.4227
       DOS:  cpu time    0.0022: real time    0.0039
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5608: real time    3.5807

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3830512E-03  (-0.4950036E-03)
 number of electron     895.9999783 magnetization 
 augmentation part      199.4935050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1248  2.0967  1.8865  1.8865  1.3931  1.2169  1.2169  1.0162  1.0162  0.8842
  0.8842  0.8659  0.8659  0.6949  0.6949  0.4676  0.4676  0.5935  0.4577  0.4577
  0.4623  0.4623  0.5342  0.2860  0.2860  0.4052  0.4052  0.3203  0.3203  0.3532
  0.3532  0.4455  0.4455  0.4132  0.4132

  free energy =  -0.144098648601E+04  energy without entropy=  -0.144093131128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2008: real time    2.2011
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2727: real time    2.2936

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3562909E-04  (-0.4864742E-04)
 number of electron     895.9999783 magnetization 
 augmentation part      199.4935050 magnetization 

  free energy =  -0.144098652164E+04  energy without entropy=  -0.144093146602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.99667-16960.28112-17198.27831  -135.17175  -247.79887    11.20035
  Hartree  2425.60976  2730.44618  2590.56934   -96.20396  -268.39546   -39.55238
  E(xc)   -3985.18381 -3987.74868 -3986.04787     2.45341    -0.08152     0.84877
  Local    2601.52481  1926.08434  2304.93698   222.82498   522.46990    31.44804
  n-local -2669.85830 -2669.85830 -2669.85830     0.00000     0.00000     0.00000
  augment  1408.79800  1408.79800  1408.79800     0.00000     0.00000     0.00000
  Kinetic 10486.57261 10489.78986 10480.04408     0.89431     1.32592    -3.69248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.16509   -38.40120   -45.46756    -5.20300     7.51998     0.25231
  in kB     -27.82124   -27.27861   -32.29825    -3.69600     5.34188     0.17923
  external pressure =      -29.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.42 kB
  Total+kin.    -8.642      -8.007     -14.609      -4.357       5.406       1.644


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.98652164 eV

  energy  without entropy=    -1440.93146602  energy(sigma->0) =    -1440.96816977
 
 d Force = 0.1661848E+00[ 0.355E-01, 0.297E+00]  d Energy = 0.1660716E+00 0.113E-03
 d Force =-0.6492981E+01[-0.866E+01,-0.433E+01]  d Ewald  =-0.6492863E+01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.986522  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.587834 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5287: real time    0.5822
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4624.59       4595.62

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4156: real time   15.6282


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0657
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7310: real time    3.7314
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8577: real time    3.8863

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1466008E+00  (-0.5242072E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.4908589 magnetization 

  free energy =  -0.144113308678E+04  energy without entropy=  -0.144108656352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0633
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6489: real time    3.6492
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8082

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9079770E-02  (-0.9660979E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.4861311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1032  2.0815  2.0815  1.7915  1.3051  1.2223  1.2223  1.0266  1.0266  0.8323
  0.8323  0.9874  0.9874  0.7100  0.7100  0.7101  0.7101  0.4548  0.4548  0.5815
  0.5815  0.4644  0.4644  0.2711  0.2711  0.4205  0.4205  0.3629  0.3629  0.3245
  0.4644  0.4356  0.4356  0.3536  0.3903  0.3903  0.4163

  free energy =  -0.144114216655E+04  energy without entropy=  -0.144109585241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4485: real time    3.4488
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5869: real time    3.6070

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3821959E-03  (-0.4977015E-03)
 number of electron     895.9999762 magnetization 
 augmentation part      199.4871548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.0962  2.0588  2.0588  1.7606  1.3980  1.2421  1.2421  1.0483  1.0483  0.8522
  0.8522  0.9606  0.9606  0.8660  0.8660  0.6788  0.6788  0.5124  0.5124  0.5918
  0.5918  0.5071  0.5071  0.4263  0.4263  0.2720  0.2720  0.4066  0.4066  0.3233
  0.3603  0.3603  0.3955  0.3955  0.4214  0.4214  0.4060  0.4187

  free energy =  -0.144114254875E+04  energy without entropy=  -0.144109607412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0624
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3148: real time    2.3150
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3877: real time    2.4051

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1658884E-04  (-0.5594459E-04)
 number of electron     895.9999762 magnetization 
 augmentation part      199.4871548 magnetization 

  free energy =  -0.144114256534E+04  energy without entropy=  -0.144109615088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5544: real time    0.5546
    STRESS:  cpu time    0.1952: real time    0.1952
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.13330-16954.78769-17197.60681  -131.28861  -256.90604     7.43506
  Hartree  2426.51163  2736.57185  2591.04521   -95.97045  -272.62469   -41.41491
  E(xc)   -3985.09270 -3987.48759 -3986.02068     2.52927    -0.03028     1.01383
  Local    2600.00095  1914.03981  2303.40583   219.43635   535.02240    35.75464
  n-local -2669.67942 -2669.67942 -2669.67942     0.00000     0.00000     0.00000
  augment  1408.76619  1408.76619  1408.76619     0.00000     0.00000     0.00000
  Kinetic 10485.87463 10488.79990 10480.31710     1.04548     0.98770    -2.75083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.38350   -39.40843   -45.40406    -4.24796     6.44909     0.03779
  in kB     -27.97639   -27.99410   -32.25314    -3.01757     4.58116     0.02684
  external pressure =      -29.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.70 kB
  Total+kin.    -9.005      -8.651     -14.434      -3.601       4.723       1.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.14256534 eV

  energy  without entropy=    -1441.09615088  energy(sigma->0) =    -1441.12709385
 
 d Force = 0.1558508E+00[ 0.240E-01, 0.288E+00]  d Energy = 0.1560437E+00-0.193E-03
 d Force =-0.7028321E+01[-0.920E+01,-0.486E+01]  d Ewald  =-0.7028263E+01-0.582E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.142565  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.743878 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5365: real time    0.5850
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4624.17       4594.92

    ORTHCH:  cpu time    0.2550: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5562: real time   15.7593


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0617
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7073: real time    3.7075
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8354: real time    3.8594

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1320359E+00  (-0.5652400E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.4821380 magnetization 

  free energy =  -0.144127458467E+04  energy without entropy=  -0.144123610814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0654
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6270: real time    3.6274
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.7879

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9135848E-02  (-0.9753287E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.4777099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.0569  2.0569  1.8505  1.8505  1.5640  1.2342  1.2342  1.1511  0.8519  0.8519
  0.9313  0.8397  0.8397  0.7420  0.6665  0.6665  0.6312  0.6312  0.4641  0.4641
  0.4024  0.4024  0.2652  0.4725  0.4725  0.4129  0.4129  0.3294  0.3294  0.3607
  0.3607  0.4843  0.3958  0.3958  0.4252

  free energy =  -0.144128372052E+04  energy without entropy=  -0.144124546188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4051: real time    3.4055
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5430: real time    3.5607

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4003923E-03  (-0.5455255E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.4788942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  1.9951  1.9951  1.9361  1.9361  1.4810  1.3139  1.2133  1.2133  1.0643  0.8843
  0.8843  0.8488  0.8488  0.7212  0.7212  0.5846  0.5846  0.6115  0.6115  0.4399
  0.4399  0.4238  0.4238  0.2648  0.4450  0.4450  0.3363  0.3363  0.3654  0.3654
  0.4118  0.4118  0.3704  0.4764  0.4353  0.4353

  free energy =  -0.144128412091E+04  energy without entropy=  -0.144124590330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0609
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2565: real time    2.2567
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3194: real time    2.3457

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2526045E-04  (-0.6124151E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.4788942 magnetization 

  free energy =  -0.144128414617E+04  energy without entropy=  -0.144124603436E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.17583-16949.20116-17196.58034  -126.68168  -267.07395     2.26821
  Hartree  2427.09515  2742.88434  2591.79028   -94.95819  -277.67442   -44.18378
  E(xc)   -3985.03796 -3987.23219 -3986.03126     2.58445     0.01024     1.17649
  Local    2598.53439  1901.60558  2301.07564   214.53235   549.41332    42.19861
  n-local -2669.44987 -2669.44987 -2669.44987     0.00000     0.00000     0.00000
  augment  1408.66488  1408.66488  1408.66488     0.00000     0.00000     0.00000
  Kinetic 10485.22459 10487.63833 10480.67042     1.26669     0.73491    -1.66746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.77613   -40.72157   -45.49173    -3.25638     5.41010    -0.20793
  in kB     -28.25530   -28.92690   -32.31542    -2.31319     3.84311    -0.14770
  external pressure =      -29.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -11.12 kB
  Total+kin.    -9.484      -9.538     -14.351      -2.829       4.062       1.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.28414617 eV

  energy  without entropy=    -1441.24603436  energy(sigma->0) =    -1441.27144223
 
 d Force = 0.1416161E+00[ 0.872E-02, 0.275E+00]  d Energy = 0.1415808E+00 0.352E-04
 d Force =-0.7570235E+01[-0.974E+01,-0.540E+01]  d Ewald  =-0.7570285E+01 0.498E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.284146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.885459 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5412: real time    0.5942
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4624.59       4594.36

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4183: real time   15.6245


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0656
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7367: real time    3.7371
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8659: real time    3.8923

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1137042E+00  (-0.5534306E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.4713878 magnetization 

  free energy =  -0.144139782509E+04  energy without entropy=  -0.144136726207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6469: real time    3.6473
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8112

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8788909E-02  (-0.9651286E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.4728808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.0596  2.0596  1.9224  1.9224  1.4923  1.4923  1.1622  1.1622  1.1762  1.0674
  0.9475  0.9475  0.7634  0.7634  0.7861  0.5919  0.5919  0.6116  0.6116  0.4505
  0.4505  0.4056  0.4056  0.5022  0.5022  0.2744  0.4255  0.4255  0.3693  0.3693
  0.4877  0.3477  0.3477  0.4056  0.4056  0.4531  0.4216  0.3787

  free energy =  -0.144140661400E+04  energy without entropy=  -0.144137592125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0695
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4101: real time    3.4105
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5423: real time    3.5754

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3596073E-03  (-0.5605683E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.4707734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.0619  2.0619  1.9301  1.9301  1.4596  1.4596  1.1720  1.1720  1.2292  1.0902
  0.9626  0.9626  0.7563  0.7563  0.6942  0.6942  0.7205  0.6697  0.6697  0.4208
  0.4208  0.2192  0.5130  0.5130  0.4113  0.4113  0.4534  0.4534  0.4864  0.3694
  0.3694  0.3356  0.3442  0.3442  0.4529  0.4005  0.4005  0.4174  0.3792

  free energy =  -0.144140697361E+04  energy without entropy=  -0.144137618777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1966: real time    2.1969
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2692: real time    2.2954

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1432766E-04  (-0.5931285E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.4707734 magnetization 

  free energy =  -0.144140698793E+04  energy without entropy=  -0.144137622389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.20123-16943.60472-17195.04834  -121.31903  -278.16356    -4.24924
  Hartree  2428.33405  2749.13420  2592.62358   -93.92076  -283.05277   -47.31305
  E(xc)   -3985.00319 -3986.96358 -3986.05314     2.62804     0.04908     1.33746
  Local    2596.40454  1889.41173  2298.22019   208.95735   565.03102    50.21074
  n-local -2669.22389 -2669.22389 -2669.22389     0.00000     0.00000     0.00000
  augment  1408.58595  1408.58595  1408.58595     0.00000     0.00000     0.00000
  Kinetic 10484.72901 10486.39332 10481.07910     1.50750     0.52452    -0.49874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.00624   -41.89848   -45.44804    -2.14690     4.38828    -0.51283
  in kB     -28.41876   -29.76293   -32.28438    -1.52507     3.11725    -0.36430
  external pressure =      -30.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -11.45 kB
  Total+kin.    -9.835     -10.354     -14.163      -1.983       3.412       0.949


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.40698793 eV

  energy  without entropy=    -1441.37622389  energy(sigma->0) =    -1441.39673325
 
 d Force = 0.1231379E+00[-0.112E-01, 0.257E+00]  d Energy = 0.1228418E+00 0.296E-03
 d Force =-0.8102897E+01[-0.103E+02,-0.594E+01]  d Ewald  =-0.8103065E+01 0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.406988  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.008301 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5362: real time    0.5897
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4621.36       4598.02

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4211: real time   15.6641


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0652
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7403: real time    3.7406
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8713: real time    3.8959

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9044377E-01  (-0.5392804E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.4663529 magnetization 

  free energy =  -0.144149741738E+04  energy without entropy=  -0.144147265585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0702
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6991: real time    3.6994
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8305: real time    3.8642

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9150006E-02  (-0.9785441E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.4669200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2479  1.9681  1.9681  1.6841  1.6841  1.2593  1.2593  1.0870  0.9859  0.9859
  0.9621  0.8953  0.8953  0.7110  0.7110  0.5540  0.5540  0.4722  0.4722  0.6416
  0.2727  0.2727  0.4633  0.4633  0.3739  0.3739  0.4384  0.4384  0.4745  0.4745
  0.4771  0.3225  0.3523  0.3523  0.4002  0.3925

  free energy =  -0.144150656738E+04  energy without entropy=  -0.144148191637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4854: real time    3.4857
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6158: real time    3.6508

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3542461E-03  (-0.5735384E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.4661610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2401  2.0108  2.0108  1.7039  1.7039  1.2907  1.2907  0.9989  0.9989  1.0628
  0.9188  0.9188  0.9349  0.7179  0.7179  0.6130  0.6130  0.6430  0.5374  0.5374
  0.3881  0.3881  0.2908  0.2908  0.4483  0.4483  0.3820  0.3820  0.4361  0.4361
  0.4810  0.4654  0.3455  0.3613  0.3773  0.3773  0.3896

  free energy =  -0.144150692163E+04  energy without entropy=  -0.144148238441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0683
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2471: real time    2.2473
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3113: real time    2.3434

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1109096E-04  (-0.6281893E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.4661610 magnetization 

  free energy =  -0.144150693272E+04  energy without entropy=  -0.144148236809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.28782-16938.08664-17192.86984  -115.18507  -290.01934   -12.05500
  Hartree  2429.80873  2755.67266  2593.50923   -92.38011  -289.02320   -51.20382
  E(xc)   -3984.97699 -3986.68547 -3986.07739     2.65917     0.07917     1.49173
  Local    2594.13813  1877.12665  2294.76983   202.16016   581.96540    60.18536
  n-local -2669.00739 -2669.00739 -2669.00739     0.00000     0.00000     0.00000
  augment  1408.55165  1408.55165  1408.55165     0.00000     0.00000     0.00000
  Kinetic 10484.39212 10485.11939 10481.51352     1.75118     0.37698     0.75229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.01305   -42.94064   -45.24187    -0.99466     3.37901    -0.82943
  in kB     -28.42360   -30.50324   -32.13793    -0.70657     2.40031    -0.58920
  external pressure =      -30.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -11.66 kB
  Total+kin.   -10.014     -11.103     -13.850      -1.114       2.767       0.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.50693272 eV

  energy  without entropy=    -1441.48236809  energy(sigma->0) =    -1441.49874451
 
 d Force = 0.1004073E+00[-0.352E-01, 0.236E+00]  d Energy = 0.9994479E-01 0.463E-03
 d Force =-0.8609732E+01[-0.108E+02,-0.645E+01]  d Ewald  =-0.8610037E+01 0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.506933  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.108245 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5411: real time    0.5915
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4621.36       4597.88

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5930: real time   15.8419


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0653
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7073: real time    3.7076
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8399: real time    3.8635

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6378210E-01  (-0.5933542E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4652338 magnetization 

  free energy =  -0.144157070373E+04  energy without entropy=  -0.144155056356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6646: real time    3.6649
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8031: real time    3.8252

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9228046E-02  (-0.9764397E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4603069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.2331  2.0387  2.0387  1.6643  1.6643  1.3418  1.3418  0.9341  0.9341  1.0198
  1.0198  1.0627  1.0114  0.7874  0.7874  0.7105  0.7105  0.4679  0.4679  0.6304
  0.4877  0.4877  0.2828  0.2828  0.5647  0.4691  0.4691  0.3739  0.3739  0.4929
  0.4301  0.4301  0.4501  0.4501  0.3298  0.3467  0.3467  0.3874  0.4101

  free energy =  -0.144157993177E+04  energy without entropy=  -0.144156007754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0626
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4037: real time    3.4042
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5428: real time    3.5620

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4127407E-03  (-0.5504456E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4611322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1580  1.9708  1.9708  1.7344  1.3804  1.2183  1.2183  0.9765  0.9765  1.0312
  1.0312  1.0111  0.7562  0.7562  0.7793  0.6228  0.6228  0.4611  0.4611  0.4692
  0.4692  0.2921  0.2921  0.2880  0.3819  0.3819  0.5118  0.4599  0.4599  0.3433
  0.3433  0.4426  0.4426  0.4234  0.4398

  free energy =  -0.144158034452E+04  energy without entropy=  -0.144156023356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0627
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2714: real time    2.2716
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3351: real time    2.3623

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3158341E-04  (-0.6651630E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4611322 magnetization 

  free energy =  -0.144158037610E+04  energy without entropy=  -0.144156033298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.51462-16932.73511-17189.92427  -108.28411  -302.47240   -21.07948
  Hartree  2431.36281  2762.06798  2594.82969   -90.54648  -295.13530   -55.77185
  E(xc)   -3984.97199 -3986.41022 -3986.11740     2.67738     0.10522     1.64228
  Local    2591.88396  1865.23092  2290.16515   194.32315   599.64407    72.01587
  n-local -2668.81193 -2668.81193 -2668.81193     0.00000     0.00000     0.00000
  augment  1408.51990  1408.51990  1408.51990     0.00000     0.00000     0.00000
  Kinetic 10484.22839 10483.83949 10481.96445     1.99839     0.26769     2.00874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.93495   -43.93044   -45.00588     0.16834     2.40928    -1.18444
  in kB     -28.36812   -31.20635   -31.97030     0.11958     1.71145    -0.84138
  external pressure =      -30.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -11.82 kB
  Total+kin.   -10.114     -11.841     -13.510      -0.242       2.146       0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.58037610 eV

  energy  without entropy=    -1441.56033298  energy(sigma->0) =    -1441.57369506
 
 d Force = 0.7394108E-01[-0.629E-01, 0.211E+00]  d Energy = 0.7344338E-01 0.498E-03
 d Force =-0.9069631E+01[-0.112E+02,-0.692E+01]  d Ewald  =-0.9070090E+01 0.459E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.580376  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.181689 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.5816
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4623.19       4597.17

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4718: real time   15.6763


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7977: real time    3.7981
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9243: real time    3.9487

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3365898E-01  (-0.7299881E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.4612093 magnetization 

  free energy =  -0.144161400350E+04  energy without entropy=  -0.144159642415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0662
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6448: real time    3.6452
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8056

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1032043E-01  (-0.1097650E-01)
 number of electron     895.9999902 magnetization 
 augmentation part      199.4603254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.1622  1.9975  1.9975  1.8284  1.5488  1.5488  1.0774  1.0774  1.0732  1.0732
  0.9381  0.9381  0.8462  0.8462  0.8019  0.6662  0.6662  0.4432  0.4432  0.2052
  0.4944  0.4944  0.5530  0.3862  0.3862  0.3347  0.3347  0.4786  0.4786  0.4661
  0.4661  0.3501  0.3619  0.4370  0.4370  0.4096  0.4239

  free energy =  -0.144162432392E+04  energy without entropy=  -0.144160680239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0624
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4436: real time    3.4439
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5808: real time    3.6005

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4484687E-03  (-0.6144901E-03)
 number of electron     895.9999902 magnetization 
 augmentation part      199.4604934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1667  1.9620  1.9620  1.8368  1.5482  1.5482  1.2068  1.2068  1.1006  1.1006
  0.9693  0.9693  0.8595  0.8595  0.8107  0.6834  0.6834  0.1946  0.5963  0.5963
  0.4799  0.4799  0.4530  0.4530  0.2818  0.4370  0.4370  0.3388  0.3388  0.4967
  0.4967  0.4709  0.4138  0.4138  0.3618  0.4016  0.4016  0.4190

  free energy =  -0.144162477239E+04  energy without entropy=  -0.144160740637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0643
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3026: real time    2.3028
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3740: real time    2.3945

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1826423E-04  (-0.7929922E-04)
 number of electron     895.9999902 magnetization 
 augmentation part      199.4604934 magnetization 

  free energy =  -0.144162479066E+04  energy without entropy=  -0.144160729121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.96317-16927.63312-17186.11366  -100.64043  -315.34212   -31.24960
  Hartree  2432.59166  2768.32428  2596.91842   -88.27489  -301.47657   -60.97982
  E(xc)   -3984.98152 -3986.14632 -3986.16276     2.69048     0.12733     1.78761
  Local    2590.19271  1853.79242  2284.02724   185.34510   617.90645    85.61836
  n-local -2668.63886 -2668.63886 -2668.63886     0.00000     0.00000     0.00000
  augment  1408.52491  1408.52491  1408.52491     0.00000     0.00000     0.00000
  Kinetic 10484.23787 10482.63564 10482.37073     2.21969     0.19979     3.21612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.66787   -44.77254   -44.70545     1.33995     1.41489    -1.60735
  in kB     -28.17840   -31.80454   -31.75689     0.95184     1.00508    -1.14179
  external pressure =      -30.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -11.89 kB
  Total+kin.   -10.060     -12.499     -13.121       0.634       1.500       0.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.62479066 eV

  energy  without entropy=    -1441.60729121  energy(sigma->0) =    -1441.61895751
 
 d Force = 0.4452398E-01[-0.933E-01, 0.182E+00]  d Energy = 0.4441456E-01 0.109E-03
 d Force =-0.9463145E+01[-0.116E+02,-0.733E+01]  d Ewald  =-0.9463750E+01 0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0943


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.624791  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.226103 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5264: real time    0.5751
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4623.75       4602.80

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6185: real time   15.8156


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0649
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7532: real time    3.7536
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8796: real time    3.9073

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2419543E-02  (-0.7405942E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4605538 magnetization 

  free energy =  -0.144162719194E+04  energy without entropy=  -0.144161068756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0644
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6367: real time    3.6370
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.7955

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1099039E-01  (-0.1179217E-01)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4522972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.1918  1.9877  1.9877  1.8400  1.4562  1.4562  1.1023  1.1023  0.9715  0.9715
  0.9725  0.8894  0.8894  0.7722  0.6830  0.6830  0.5815  0.5815  0.1956  0.4331
  0.4331  0.5729  0.2753  0.4547  0.4547  0.5221  0.3726  0.3726  0.3322  0.3827
  0.3827  0.3600  0.4304  0.4527  0.4527

  free energy =  -0.144163818232E+04  energy without entropy=  -0.144162164648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4691: real time    3.4694
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5998: real time    3.6245

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4362601E-03  (-0.7015954E-03)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4552839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2182  1.9369  1.9369  1.8014  1.5242  1.5242  1.1495  1.1495  1.1341  1.1341
  0.9697  0.9275  0.9275  0.7711  0.6030  0.6030  0.6760  0.6760  0.1915  0.6399
  0.4517  0.4517  0.4473  0.4473  0.3159  0.3159  0.3956  0.3956  0.3810  0.3810
  0.3525  0.4863  0.3901  0.4245  0.4468  0.4468

  free energy =  -0.144163861858E+04  energy without entropy=  -0.144162228258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0619
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4612: real time    2.4615
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5333: real time    2.5516

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3339678E-04  (-0.9403676E-04)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4552839 magnetization 

  free energy =  -0.144163865198E+04  energy without entropy=  -0.144162221809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.71454-16922.85219-17181.36904   -92.30133  -328.43844   -42.49003
  Hartree  2434.12783  2774.54419  2598.90773   -85.20773  -308.45425   -66.60422
  E(xc)   -3985.04600 -3985.92821 -3986.24570     2.69724     0.14274     1.93314
  Local    2588.41501  1842.77131  2277.13586   174.78877   637.00347   100.73835
  n-local -2668.47037 -2668.47037 -2668.47037     0.00000     0.00000     0.00000
  augment  1408.47132  1408.47132  1408.47132     0.00000     0.00000     0.00000
  Kinetic 10484.38039 10481.52902 10482.72324     2.40272     0.15771     4.34502
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.46783   -45.56641   -44.47843     2.37968     0.41124    -2.07776
  in kB     -28.03629   -32.36847   -31.59562     1.69042     0.29213    -1.47595
  external pressure =      -30.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -11.99 kB
  Total+kin.   -10.033     -13.145     -12.784       1.417       0.840      -0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.63865198 eV

  energy  without entropy=    -1441.62221809  energy(sigma->0) =    -1441.63317402
 
 d Force = 0.1387612E-01[-0.124E+00, 0.152E+00]  d Energy = 0.1386132E-01 0.148E-04
 d Force =-0.9773075E+01[-0.119E+02,-0.766E+01]  d Ewald  =-0.9773808E+01 0.733E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0968


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.638652  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.239965 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5276: real time    0.5776
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4622.62       4602.23

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7316: real time   15.9332


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0623
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7597: real time    3.7600
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    3.9118

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2625919E-01  (-0.5118330E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.4527104 magnetization 

  free energy =  -0.144161235939E+04  energy without entropy=  -0.144159534814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0642
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6478: real time    3.6482
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8071

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8893633E-02  (-0.9779447E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.4537347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.3059  1.9564  1.9564  1.7801  1.7801  1.4047  1.4047  1.4267  1.0822  1.0822
  0.9482  0.9482  0.9484  0.6669  0.6669  0.7366  0.6811  0.6811  0.5451  0.5451
  0.1944  0.4302  0.4302  0.5771  0.5061  0.5061  0.3026  0.3026  0.4074  0.4074
  0.4608  0.4608  0.4400  0.3959  0.3959  0.3808  0.3549  0.3549

  free energy =  -0.144162125302E+04  energy without entropy=  -0.144160448354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0668
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4271: real time    3.4274
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5581: real time    3.5897

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3477857E-03  (-0.5812581E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.4535380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2359  1.9178  1.9178  1.8423  1.8423  1.4950  1.4075  1.4075  1.0711  1.0711
  0.9609  0.9609  0.9363  0.6813  0.6813  0.7472  0.6838  0.6838  0.5842  0.5842
  0.4447  0.4447  0.2087  0.4293  0.4293  0.5799  0.5172  0.5172  0.3105  0.3105
  0.3591  0.3591  0.3998  0.3998  0.3798  0.3798  0.4384  0.4384  0.4590

  free energy =  -0.144162160081E+04  energy without entropy=  -0.144160489089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2609: real time    2.2612
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3330: real time    2.3525

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3039154E-04  (-0.6345859E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.4535380 magnetization 

  free energy =  -0.144162163120E+04  energy without entropy=  -0.144160489563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.84492-16918.45509-17175.65185   -83.33725  -341.56635   -54.72455
  Hartree  2435.40119  2780.31494  2601.33576   -81.69318  -314.96174   -73.25410
  E(xc)   -3985.13047 -3985.73645 -3986.35392     2.69552     0.15065     2.06571
  Local    2587.22140  1832.54597  2268.84796   163.09419   655.65846   117.96353
  n-local -2668.32850 -2668.32850 -2668.32850     0.00000     0.00000     0.00000
  augment  1408.43224  1408.43224  1408.43224     0.00000     0.00000     0.00000
  Kinetic 10484.61837 10480.64161 10483.10393     2.56010     0.15756     5.35373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.26216   -46.21676   -44.24584     3.31938    -0.56142    -2.59568
  in kB     -27.89020   -32.83045   -31.43040     2.35795    -0.39881    -1.84386
  external pressure =      -30.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -12.04 kB
  Total+kin.    -9.979     -13.709     -12.446       2.135       0.192      -0.558


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.62163120 eV

  energy  without entropy=    -1441.60489563  energy(sigma->0) =    -1441.61605268
 
 d Force =-0.1646597E-01[-0.154E+00, 0.121E+00]  d Energy =-0.1702078E-01 0.555E-03
 d Force =-0.9982688E+01[-0.121E+02,-0.789E+01]  d Ewald  =-0.9983520E+01 0.832E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.621631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.222944 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5220: real time    0.5709
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4622.20       4603.64

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4962: real time   15.7089


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7578: real time    3.7581
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8841: real time    3.9097

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5650908E-01  (-0.4893672E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4552222 magnetization 

  free energy =  -0.144156509173E+04  energy without entropy=  -0.144154756866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0634
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6396: real time    3.6399
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7762: real time    3.7972

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8610587E-02  (-0.9413974E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4518873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.4042  2.0606  2.0606  1.5653  1.5653  1.4519  1.2998  1.2998  1.2169  0.9408
  0.9408  0.9056  0.9056  0.9274  0.6094  0.6094  0.1789  0.5208  0.5208  0.4265
  0.4265  0.5318  0.5318  0.2676  0.3024  0.5172  0.5172  0.3276  0.3557  0.4486
  0.4486  0.3986  0.3986  0.4701  0.4316  0.4316

  free energy =  -0.144157370232E+04  energy without entropy=  -0.144155578090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0631
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5057: real time    3.5060
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6441: real time    3.6642

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3732405E-03  (-0.5609301E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4523113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.4213  2.0260  2.0260  1.5911  1.5911  1.4469  1.2609  1.2609  1.2154  0.9656
  0.9656  0.9682  0.9682  0.8401  0.6552  0.6552  0.6107  0.6107  0.1793  0.6426
  0.4210  0.4210  0.4923  0.4923  0.2636  0.3013  0.4767  0.4767  0.3338  0.3860
  0.3860  0.3666  0.4133  0.4133  0.4703  0.4703  0.4273

  free energy =  -0.144157407556E+04  energy without entropy=  -0.144155640782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0646
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2021: real time    2.2023
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2671: real time    2.2952

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1684375E-04  (-0.5888146E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4523113 magnetization 

  free energy =  -0.144157409240E+04  energy without entropy=  -0.144155627869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.42162-16914.49071-17168.95901   -73.84295  -354.52482   -67.88117
  Hartree  2436.33418  2786.27440  2604.47566   -77.98185  -321.69340   -80.24134
  E(xc)   -3985.23504 -3985.57811 -3986.47645     2.69992     0.16413     2.18964
  Local    2586.91462  1822.63673  2259.05419   150.71599   674.41332   136.55372
  n-local -2668.24848 -2668.24848 -2668.24848     0.00000     0.00000     0.00000
  augment  1408.41081  1408.41081  1408.41081     0.00000     0.00000     0.00000
  Kinetic 10484.93133 10479.98422 10483.43312     2.65483     0.15549     6.19744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.94568   -46.64260   -43.94162     4.24594    -1.48528    -3.18169
  in kB     -27.66538   -33.13296   -31.21429     3.01614    -1.05508    -2.26014
  external pressure =      -30.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -12.01 kB
  Total+kin.    -9.824     -14.129     -12.063       2.849      -0.433      -0.955


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.57409240 eV

  energy  without entropy=    -1441.55627869  energy(sigma->0) =    -1441.56815450
 
 d Force =-0.4690366E-01[-0.185E+00, 0.913E-01]  d Energy =-0.4753880E-01 0.635E-03
 d Force =-0.1007985E+02[-0.122E+02,-0.800E+01]  d Ewald  =-0.1008072E+02 0.878E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.574092  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.175405 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.5805
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4623.33       4602.52

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5297: real time   15.7356


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0657
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7393: real time    3.7396
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.8945

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8513234E-01  (-0.4283818E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.4547208 magnetization 

  free energy =  -0.144148894322E+04  energy without entropy=  -0.144146982629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6229: real time    3.6233
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7529: real time    3.7885

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8130557E-02  (-0.8803269E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.4566611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.3853  2.0374  2.0374  1.6430  1.6430  1.4925  1.1755  1.1755  1.1851  1.0435
  1.0435  1.0621  1.0621  0.8307  0.8307  0.7940  0.7940  0.6079  0.6079  0.1824
  0.5358  0.5358  0.4677  0.4677  0.2843  0.3115  0.3115  0.5020  0.4679  0.4679
  0.3876  0.3876  0.4090  0.4090  0.3565  0.4113  0.4113  0.4289  0.4234

  free energy =  -0.144149707378E+04  energy without entropy=  -0.144147828994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0717
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4490: real time    3.4496
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5885: real time    3.6154

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3549253E-03  (-0.4988224E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.4554988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.3190  2.0371  2.0371  1.6048  1.2718  1.2718  1.2456  1.1310  1.1310  1.1004
  1.1004  0.8198  0.8198  0.6800  0.6800  0.6579  0.6579  0.6576  0.4732  0.4732
  0.5219  0.5219  0.2101  0.4079  0.4079  0.4635  0.3726  0.3726  0.3000  0.3145
  0.3485  0.3485  0.4113  0.4113  0.3993

  free energy =  -0.144149742870E+04  energy without entropy=  -0.144147870578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0744
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1818: real time    2.1832
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2593: real time    2.2851

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2100762E-04  (-0.5498259E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.4554988 magnetization 

  free energy =  -0.144149744971E+04  energy without entropy=  -0.144147871981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.49914-16910.99425-17161.32411   -63.93874  -367.11206   -81.88928
  Hartree  2437.06142  2791.77874  2607.74151   -73.76827  -328.16524   -88.06260
  E(xc)   -3985.35065 -3985.44900 -3986.61395     2.70413     0.18033     2.30490
  Local    2587.34548  1813.66780  2248.31980   137.33460   692.61520   157.02588
  n-local -2668.19910 -2668.19910 -2668.19910     0.00000     0.00000     0.00000
  augment  1408.42971  1408.42971  1408.42971     0.00000     0.00000     0.00000
  Kinetic 10485.27141 10479.60270 10483.77977     2.70573     0.17076     6.86370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.57235   -46.79487   -43.49785     5.03744    -2.31100    -3.75739
  in kB     -27.40018   -33.24112   -30.89906     3.57839    -1.64164    -2.66909
  external pressure =      -30.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -11.86 kB
  Total+kin.    -9.609     -14.368     -11.589       3.477      -1.003      -1.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.49744971 eV

  energy  without entropy=    -1441.47871981  energy(sigma->0) =    -1441.49120641
 
 d Force =-0.7636268E-01[-0.214E+00, 0.611E-01]  d Energy =-0.7664269E-01 0.280E-03
 d Force =-0.1005293E+02[-0.121E+02,-0.800E+01]  d Ewald  =-0.1005384E+02 0.905E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.497450  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.098762 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5275: real time    0.5788
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4623.33       4601.39

    ORTHCH:  cpu time    0.2590: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4203: real time   15.6619


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0684
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6928: real time    3.6931
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8240: real time    3.8514

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1098138E+00  (-0.2902028E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.4644486 magnetization 

  free energy =  -0.144138761488E+04  energy without entropy=  -0.144136870178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0693
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6852: real time    3.6856
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8244: real time    3.8488

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6466604E-02  (-0.7102125E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.4544584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.3106  1.9888  1.9888  1.7100  1.4881  1.2451  1.2451  1.1533  1.1533  1.1268
  1.1268  0.8449  0.8449  0.8301  0.8301  0.7498  0.6295  0.6295  0.4967  0.4967
  0.5449  0.5449  0.2848  0.2848  0.4201  0.4201  0.2938  0.3760  0.3760  0.4640
  0.4640  0.3240  0.4552  0.3464  0.3851  0.3851  0.4196

  free energy =  -0.144139408149E+04  energy without entropy=  -0.144137500980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4500: real time    3.4503
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5805: real time    3.6177

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2491331E-03  (-0.3921833E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.4577432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.3326  2.0099  2.0099  1.5623  1.5623  1.2062  1.2062  1.2602  1.2602  1.1024
  1.1024  0.8734  0.8734  0.7796  0.7796  0.7254  0.7254  0.5093  0.5093  0.5633
  0.5633  0.5668  0.5668  0.2844  0.2844  0.2818  0.4146  0.4146  0.3732  0.3732
  0.4494  0.4494  0.4602  0.3113  0.4183  0.3819  0.3819  0.3637

  free energy =  -0.144139433062E+04  energy without entropy=  -0.144137538385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0704
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1474: real time    2.1477
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2203: real time    2.2461

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1448351E-04  (-0.4057561E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.4577432 magnetization 

  free energy =  -0.144139434511E+04  energy without entropy=  -0.144137529997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.11487-16907.98453-17152.82097   -53.76900  -379.12734   -96.68106
  Hartree  2437.56260  2797.04274  2611.60104   -69.04010  -334.44156   -96.38696
  E(xc)   -3985.49121 -3985.37702 -3986.78662     2.71511     0.20222     2.40331
  Local    2588.57515  1805.42669  2236.19702   123.09447   710.13507   178.93370
  n-local -2668.16550 -2668.16550 -2668.16550     0.00000     0.00000     0.00000
  augment  1408.42224  1408.42224  1408.42224     0.00000     0.00000     0.00000
  Kinetic 10485.58998 10479.50164 10484.11463     2.68352     0.19040     7.38314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.25308   -46.76522   -43.06964     5.68400    -3.04121    -4.34787
  in kB     -27.17339   -33.22006   -30.59487     4.03768    -2.16035    -3.08855
  external pressure =      -30.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.68 kB
  Total+kin.    -9.413     -14.486     -11.135       4.014      -1.521      -1.741


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.39434511 eV

  energy  without entropy=    -1441.37529997  energy(sigma->0) =    -1441.38799673
 
 d Force =-0.1028188E+00[-0.239E+00, 0.335E-01]  d Energy =-0.1031046E+00 0.286E-03
 d Force =-0.9896583E+01[-0.119E+02,-0.787E+01]  d Ewald  =-0.9897453E+01 0.870E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.394345  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.995658 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5317: real time    0.5841
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4623.75       4600.27

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4105: real time   15.6504


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0648
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7285: real time    3.7287
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8573: real time    3.8837

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1333035E+00  (-0.3225994E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4586025 magnetization 

  free energy =  -0.144126102716E+04  energy without entropy=  -0.144124270785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6817: real time    3.6820
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8454

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6223846E-02  (-0.6808562E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4582863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.2831  2.0766  1.9797  1.9797  1.5959  1.1806  1.1806  1.1039  1.1039  1.1568
  1.1568  0.8187  0.8187  0.7342  0.6612  0.6612  0.5802  0.5802  0.4286  0.4286
  0.4906  0.4906  0.2460  0.4963  0.4963  0.4897  0.2743  0.2929  0.3939  0.3939
  0.3290  0.3995  0.3995  0.4081  0.3710

  free energy =  -0.144126725100E+04  energy without entropy=  -0.144124889410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0674
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3198: real time    3.3201
       DOS:  cpu time    0.0020: real time    1.3557
    CHARGE:  cpu time    0.0580: real time    0.0665
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4565: real time    4.8431

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2719543E-03  (-0.3549577E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4593281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  2.2865  2.0764  1.9751  1.9751  1.5297  1.2066  1.2066  1.1020  1.1020  1.1674
  1.1674  0.8585  0.8585  0.8305  0.6880  0.6880  0.6973  0.5296  0.5296  0.3634
  0.3634  0.2520  0.4635  0.4635  0.5294  0.5294  0.2893  0.2962  0.3214  0.3951
  0.3951  0.4740  0.4740  0.4290  0.4290  0.3761

  free energy =  -0.144126752296E+04  energy without entropy=  -0.144124922843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.1302
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1446: real time    2.1450
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2044: real time    2.3027

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2019540E-04  (-0.3800270E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4593281 magnetization 

  free energy =  -0.144126754315E+04  energy without entropy=  -0.144124925678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.28051-16905.46712-17143.55927   -43.49767  -390.37714  -112.18937
  Hartree  2437.62778  2802.13141  2615.84476   -64.05647  -340.33534  -105.54121
  E(xc)   -3985.65200 -3985.34897 -3986.97989     2.73095     0.22906     2.48354
  Local    2590.81002  1797.82723  2223.01091   108.36688   726.63537   202.58096
  n-local -2668.14095 -2668.14095 -2668.14095     0.00000     0.00000     0.00000
  augment  1408.42343  1408.42343  1408.42343     0.00000     0.00000     0.00000
  Kinetic 10485.91135 10479.66686 10484.45405     2.60320     0.22228     7.75448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.93236   -46.53959   -42.57845     6.14688    -3.62577    -4.91160
  in kB     -26.94556   -33.05978   -30.24595     4.36649    -2.57559    -3.48899
  external pressure =      -30.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.44 kB
  Total+kin.    -9.198     -14.470     -10.647       4.432      -1.953      -2.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.26754315 eV

  energy  without entropy=    -1441.24925678  energy(sigma->0) =    -1441.26144770
 
 d Force =-0.1263215E+00[-0.262E+00, 0.944E-02]  d Energy =-0.1268020E+00 0.480E-03
 d Force =-0.9612231E+01[-0.116E+02,-0.761E+01]  d Ewald  =-0.9613053E+01 0.821E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.267543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.868856 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5113: real time    0.5648
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4628.95       4600.41

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2807: real time   16.9382


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0660
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6348: real time    3.6351
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    3.7911

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.1532708E+00  (-0.3336791E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.4656596 magnetization 

  free energy =  -0.144111425216E+04  energy without entropy=  -0.144109744935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0690
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6652: real time    3.6656
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8275

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5682670E-02  (-0.6269366E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.4629929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.3251  2.0127  1.9691  1.9691  1.6457  1.6457  1.1254  1.1254  1.1630  1.1021
  1.1021  1.0115  1.0115  0.7088  0.7088  0.7447  0.7447  0.5960  0.5960  0.3957
  0.3957  0.4574  0.4574  0.2719  0.2719  0.5116  0.5116  0.2973  0.3280  0.4944
  0.3991  0.3991  0.4631  0.4631  0.4230  0.4230  0.3944  0.3944

  free energy =  -0.144111993483E+04  energy without entropy=  -0.144110321968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3242: real time    3.3245
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4538: real time    3.4859

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2209672E-03  (-0.3434798E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.4629396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.3481  1.9486  1.9486  1.9773  1.7026  1.7026  1.1801  1.1801  1.1700  1.0734
  1.0734  0.9757  0.9757  0.7502  0.7502  0.7630  0.7630  0.6264  0.6264  0.5099
  0.5099  0.4142  0.4142  0.5159  0.5159  0.2687  0.2687  0.3871  0.3871  0.3007
  0.4000  0.4000  0.3438  0.3672  0.3672  0.4458  0.4458  0.4707  0.4014

  free energy =  -0.144112015580E+04  energy without entropy=  -0.144110353155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1258: real time    2.1260
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1880: real time    2.2210

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1393329E-04  (-0.3569510E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.4629396 magnetization 

  free energy =  -0.144112016973E+04  energy without entropy=  -0.144110355813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.98174-16903.43785-17133.68443   -33.30800  -400.67689  -128.34403
  Hartree  2437.47132  2806.53136  2620.09109   -58.96571  -345.85755  -115.10025
  E(xc)   -3985.82996 -3985.36734 -3987.19164     2.75940     0.26320     2.54234
  Local    2593.80117  1791.37088  2209.28566    93.52200   741.96392   227.45136
  n-local -2668.13594 -2668.13594 -2668.13594     0.00000     0.00000     0.00000
  augment  1408.43446  1408.43446  1408.43446     0.00000     0.00000     0.00000
  Kinetic 10486.23521 10480.08938 10484.80976     2.43594     0.26473     7.99138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.63698   -46.14654   -42.02252     6.44364    -4.04259    -5.45920
  in kB     -26.73574   -32.78057   -29.85104     4.57729    -2.87169    -3.87798
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -11.15 kB
  Total+kin.    -8.986     -14.336     -10.124       4.744      -2.285      -2.507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.12016973 eV

  energy  without entropy=    -1441.10355813  energy(sigma->0) =    -1441.11463253
 
 d Force =-0.1469964E+00[-0.282E+00,-0.121E-01]  d Energy =-0.1473734E+00 0.377E-03
 d Force =-0.9202440E+01[-0.112E+02,-0.722E+01]  d Ewald  =-0.9203133E+01 0.692E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.120170  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.721482 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5166: real time    0.5663
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4623.61       4595.91

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.1508: real time   15.3857


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0658
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6955: real time    3.6959
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8229: real time    3.8502

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1717385E+00  (-0.3915752E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4698654 magnetization 

  free energy =  -0.144094841730E+04  energy without entropy=  -0.144093477715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6620: real time    3.6624
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8285

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6337409E-02  (-0.6911332E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4685403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8233
  2.2031  2.0925  1.9805  1.9805  1.7301  1.5084  1.5084  1.1691  1.1691  0.9223
  0.9223  0.9423  0.9423  0.7230  0.7230  0.6720  0.6720  0.5601  0.5601  0.4406
  0.4406  0.4423  0.4423  0.2438  0.4811  0.4811  0.2877  0.3481  0.3481  0.4207
  0.4207  0.3486  0.3486  0.3757  0.3757  0.4120

  free energy =  -0.144095475471E+04  energy without entropy=  -0.144094118675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0677
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4124: real time    3.4127
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5493: real time    3.5741

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2524789E-03  (-0.3640535E-03)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4685313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  2.2369  2.0922  1.9784  1.9784  1.7820  1.4980  1.4980  1.2290  1.2290  0.9186
  0.9186  0.9535  0.9535  0.7218  0.7218  0.6678  0.6678  0.6328  0.6328  0.4304
  0.4304  0.5283  0.4377  0.4377  0.2401  0.4670  0.4670  0.4312  0.4312  0.3501
  0.3501  0.2937  0.3749  0.3749  0.3495  0.3495  0.4175

  free energy =  -0.144095500719E+04  energy without entropy=  -0.144094138296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.0673: real time    2.0675
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1398: real time    2.1619

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.2652890E-04  (-0.3690469E-04)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4685313 magnetization 

  free energy =  -0.144095503372E+04  energy without entropy=  -0.144094137509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0595
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.17427-16901.88068-17123.37324   -23.39510  -409.85571  -145.07074
  Hartree  2436.83010  2810.91762  2624.62358   -53.67502  -350.85309  -125.34715
  E(xc)   -3986.02251 -3985.42524 -3987.41341     2.80042     0.30798     2.57545
  Local    2597.86585  1785.45611  2194.97146    78.63745   755.82464   253.77293
  n-local -2668.19130 -2668.19130 -2668.19130     0.00000     0.00000     0.00000
  augment  1408.47446  1408.47446  1408.47446     0.00000     0.00000     0.00000
  Kinetic 10486.60653 10480.75516 10485.18267     2.18239     0.29714     8.11112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.24261   -45.52534   -41.35724     6.55015    -4.27904    -5.95839
  in kB     -26.45559   -32.33930   -29.37846     4.65295    -3.03965    -4.23259
  external pressure =      -29.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -10.76 kB
  Total+kin.    -8.690     -14.039      -9.537       4.932      -2.508      -2.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.95503372 eV

  energy  without entropy=    -1440.94137509  energy(sigma->0) =    -1440.95048084
 
 d Force =-0.1648036E+00[-0.299E+00,-0.305E-01]  d Energy =-0.1651360E+00 0.332E-03
 d Force =-0.8675037E+01[-0.106E+02,-0.671E+01]  d Ewald  =-0.8675611E+01 0.574E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.955034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.556346 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5226: real time    2.4961
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4624.03       4595.20

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2653: real time   17.4134


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7104: real time    3.7108
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8384: real time    3.8652

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1873959E+00  (-0.4087745E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.4786685 magnetization 

  free energy =  -0.144076761128E+04  energy without entropy=  -0.144075825016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0702
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6545: real time    3.6548
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    3.8204

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6685955E-02  (-0.7321640E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.4742435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8247
  2.2335  2.1379  1.9882  1.9882  1.6927  1.4495  1.4495  1.4482  1.1505  1.1505
  0.9876  0.9876  0.8479  0.8479  0.7315  0.7315  0.8363  0.4893  0.4893  0.6237
  0.6237  0.5293  0.5293  0.4150  0.4150  0.2342  0.5204  0.5204  0.3535  0.3535
  0.2911  0.4510  0.3930  0.3930  0.3423  0.3773  0.3773  0.3907  0.3907

  free energy =  -0.144077429724E+04  energy without entropy=  -0.144076493629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0656
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.3663: real time    3.3666
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5040: real time    3.5266

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2958238E-03  (-0.3798758E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.4746925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  2.2043  2.0311  1.8470  1.6441  1.6441  1.4312  1.4312  1.2669  1.2669  1.0178
  1.0178  0.8029  0.8029  0.7178  0.7178  0.6789  0.6789  0.6929  0.4805  0.4805
  0.4226  0.4226  0.3320  0.3320  0.2760  0.3179  0.3179  0.4990  0.4990  0.3724
  0.3724  0.4514  0.4514  0.4015  0.4015

  free energy =  -0.144077459306E+04  energy without entropy=  -0.144076527645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0667
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1234: real time    2.1236
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1943: real time    2.2179

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2319428E-04  (-0.3833007E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.4746925 magnetization 

  free energy =  -0.144077461625E+04  energy without entropy=  -0.144076527432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5706: real time    0.5709
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0062: real time    0.0062
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.78662-16900.77073-17112.83061   -13.96028  -417.76198  -162.28683
  Hartree  2435.84546  2814.82259  2629.28744   -48.30692  -355.28429  -136.21143
  E(xc)   -3986.23926 -3985.53339 -3987.65428     2.85450     0.35995     2.58183
  Local    2602.70325  1780.46220  2180.33249    64.00713   768.01865   281.38167
  n-local -2668.27816 -2668.27816 -2668.27816     0.00000     0.00000     0.00000
  augment  1408.51631  1408.51631  1408.51631     0.00000     0.00000     0.00000
  Kinetic 10487.01345 10481.62341 10485.59207     1.83423     0.33341     8.10897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.85706   -44.78925   -40.66623     6.42867    -4.33426    -6.42579
  in kB     -26.18171   -31.81641   -28.88759     4.56666    -3.07888    -4.56461
  external pressure =      -28.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -10.33 kB
  Total+kin.    -8.388     -13.656      -8.945       4.968      -2.623      -3.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.77461625 eV

  energy  without entropy=    -1440.76527432  energy(sigma->0) =    -1440.77150228
 
 d Force =-0.1801410E+00[-0.314E+00,-0.461E-01]  d Energy =-0.1804175E+00 0.276E-03
 d Force =-0.8039308E+01[-0.999E+01,-0.609E+01]  d Ewald  =-0.8039746E+01 0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.774616  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.375929 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5276: real time    0.5768
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4622.48       4593.94

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2848: real time   15.5102


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7253: real time    3.7256
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.8807

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2015112E+00  (-0.4334695E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4838592 magnetization 

  free energy =  -0.144057308188E+04  energy without entropy=  -0.144056903470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0709
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6548: real time    3.6552
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8210

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7408167E-02  (-0.7973935E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4814108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.1836  1.9867  1.7669  1.6762  1.6762  1.3927  1.3927  1.4392  1.4392  0.9361
  0.9361  0.9430  0.9430  0.7410  0.7410  0.7371  0.7371  0.7265  0.5266  0.5266
  0.4128  0.4128  0.3274  0.3274  0.5508  0.5094  0.5094  0.2827  0.3154  0.3154
  0.3606  0.3606  0.4324  0.4324  0.4072  0.4072  0.4202

  free energy =  -0.144058049004E+04  energy without entropy=  -0.144057636086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0675
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4010: real time    3.4012
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5324: real time    3.5640

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2781472E-03  (-0.3928754E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4815532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.2092  1.9769  1.7654  1.6727  1.6727  1.4360  1.4360  1.4191  1.4191  0.9472
  0.9472  0.9788  0.9788  0.7195  0.7195  0.7414  0.7414  0.7269  0.5198  0.5198
  0.4151  0.4151  0.5845  0.5409  0.4860  0.4860  0.3249  0.3249  0.4799  0.4799
  0.2863  0.3137  0.3137  0.3684  0.3684  0.4240  0.4240  0.3937

  free energy =  -0.144058076819E+04  energy without entropy=  -0.144057681099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1794: real time    2.1796
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2443: real time    2.2758

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3108066E-04  (-0.3981741E-04)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4815532 magnetization 

  free energy =  -0.144058079927E+04  energy without entropy=  -0.144057681586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17344.71690-16900.08160-17102.28244    -5.20220  -424.26752  -179.89694
  Hartree  2434.50909  2818.32344  2633.85762   -43.05046  -359.05352  -147.59612
  E(xc)   -3986.48711 -3985.68829 -3987.90969     2.91970     0.42151     2.55965
  Local    2608.21379  1776.28660  2165.80683    50.03398   778.31980   310.10297
  n-local -2668.46473 -2668.46473 -2668.46473     0.00000     0.00000     0.00000
  augment  1408.55969  1408.55969  1408.55969     0.00000     0.00000     0.00000
  Kinetic 10487.52279 10482.68815 10486.07575     1.41386     0.34178     7.99809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.49487   -44.00823   -39.98845     6.11487    -4.23796    -6.83236
  in kB     -25.92443   -31.26161   -28.40612     4.34375    -3.01047    -4.85342
  external pressure =      -28.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -9.90 kB
  Total+kin.    -8.092     -13.234      -8.380       4.873      -2.649      -3.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.58079927 eV

  energy  without entropy=    -1440.57681586  energy(sigma->0) =    -1440.57947147
 
 d Force =-0.1936246E+00[-0.328E+00,-0.596E-01]  d Energy =-0.1938170E+00 0.192E-03
 d Force =-0.7306431E+01[-0.924E+01,-0.537E+01]  d Ewald  =-0.7306726E+01 0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.580799  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.182112 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5249: real time    0.5706
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4627.55       4592.39

    ORTHCH:  cpu time    0.2509: real time    0.2509
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3547: real time   15.5884


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0753
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.5840: real time    3.5844
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0637: real time    0.0637
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7204: real time    3.7546

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2119217E+00  (-0.3464481E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.4916315 magnetization 

  free energy =  -0.144036884644E+04  energy without entropy=  -0.144037055027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0656
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5823: real time    3.5826
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0643: real time    0.0644
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7259: real time    3.7474

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5577134E-02  (-0.6167808E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.4906303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.2306  1.8732  1.8732  1.5247  1.3773  1.3773  1.2660  1.2660  1.0573  1.0573
  0.9197  0.9197  0.8435  0.8435  0.7185  0.7185  0.6676  0.6676  0.4439  0.4439
  0.5931  0.5931  0.4305  0.4305  0.3254  0.3254  0.3122  0.3122  0.4356  0.4356
  0.4532  0.3917  0.3917  0.3655  0.3655

  free energy =  -0.144037442358E+04  energy without entropy=  -0.144037610233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0650
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.2987: real time    3.2991
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.4308: real time    3.4602

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2197087E-03  (-0.3073670E-03)
 number of electron     896.0000220 magnetization 
 augmentation part      199.4903164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2241  1.9213  1.9213  1.5578  1.3665  1.3665  1.2962  1.2962  1.1162  1.1162
  0.9182  0.9182  0.8142  0.8142  0.7172  0.7172  0.6757  0.6757  0.4590  0.4590
  0.5975  0.5975  0.4511  0.4511  0.3220  0.3220  0.4716  0.4716  0.3139  0.3139
  0.4531  0.4047  0.4047  0.3722  0.3722  0.3739

  free energy =  -0.144037464328E+04  energy without entropy=  -0.144037637888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0641
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0541: real time    2.0543
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1184: real time    2.1464

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1361813E-04  (-0.3251883E-04)
 number of electron     896.0000220 magnetization 
 augmentation part      199.4903164 magnetization 

  free energy =  -0.144037465690E+04  energy without entropy=  -0.144037641293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.84061-16899.78547-17091.96589     2.69154  -429.27360  -197.79053
  Hartree  2432.93259  2821.36031  2638.28613   -38.02265  -362.05789  -159.43798
  E(xc)   -3986.75534 -3985.87733 -3988.17139     2.99653     0.48955     2.51023
  Local    2614.22675  1773.04195  2151.69685    37.01300   786.52600   339.75617
  n-local -2668.72988 -2668.72988 -2668.72988     0.00000     0.00000     0.00000
  augment  1408.62248  1408.62248  1408.62248     0.00000     0.00000     0.00000
  Kinetic 10488.09787 10483.90613 10486.66820     0.92718     0.31683     7.77164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.07761   -43.09329   -39.22498     5.60560    -3.99910    -7.19048
  in kB     -25.62803   -30.61168   -27.86379     3.98198    -2.84079    -5.10782
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -9.41 kB
  Total+kin.    -7.745     -12.709      -7.771       4.641      -2.592      -3.865


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.37465690 eV

  energy  without entropy=    -1440.37641293  energy(sigma->0) =    -1440.37524225
 
 d Force =-0.2059106E+00[-0.340E+00,-0.715E-01]  d Energy =-0.2061424E+00 0.232E-03
 d Force =-0.6489016E+01[-0.841E+01,-0.457E+01]  d Ewald  =-0.6489180E+01 0.164E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.374657  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.975969 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5465: real time    0.5899
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4627.27       4590.70

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   14.9729: real time   15.1935


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6586: real time    3.6590
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7948: real time    3.8131

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2240372E+00  (-0.3821135E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.5033212 magnetization 

  free energy =  -0.144015060608E+04  energy without entropy=  -0.144015741532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0693
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6119: real time    3.6123
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.7782

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6496261E-02  (-0.7069291E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.5010772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2138  1.9462  1.9462  1.5827  1.3081  1.3081  1.1885  1.1885  1.2834  1.2834
  0.9940  0.9940  0.9872  0.7840  0.7840  0.7730  0.6907  0.6907  0.6002  0.6002
  0.5872  0.4254  0.4254  0.4452  0.4452  0.5168  0.5168  0.3183  0.3183  0.4354
  0.4354  0.3262  0.3262  0.4517  0.4132  0.3834  0.3834  0.3035

  free energy =  -0.144015710234E+04  energy without entropy=  -0.144016403197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0647
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3228: real time    3.3231
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4571: real time    3.4858

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2807610E-03  (-0.3487926E-03)
 number of electron     896.0000269 magnetization 
 augmentation part      199.5009986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.2384  1.9473  1.9473  1.5461  1.5461  1.3062  1.3062  1.2237  1.2237  1.1491
  1.1491  0.7757  0.7757  0.9157  0.8569  0.8569  0.7483  0.7483  0.6903  0.6903
  0.4549  0.4549  0.5576  0.5576  0.3991  0.3991  0.4254  0.4254  0.3158  0.3158
  0.2812  0.3312  0.3312  0.5067  0.4261  0.4261  0.4294  0.4085  0.3704

  free energy =  -0.144015738310E+04  energy without entropy=  -0.144016429576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0666
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1232: real time    2.1234
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1960: real time    2.2177

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2362445E-04  (-0.3520061E-04)
 number of electron     896.0000269 magnetization 
 augmentation part      199.5009986 magnetization 

  free energy =  -0.144015740673E+04  energy without entropy=  -0.144016423341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5693: real time    0.5694
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.01470-16899.85690-17082.12093     9.55252  -432.71378  -215.84168
  Hartree  2431.13783  2823.94644  2642.44639   -33.36546  -364.36982  -171.76737
  E(xc)   -3987.04353 -3986.09736 -3988.44009     3.08004     0.56248     2.43488
  Local    2620.59357  1770.69123  2138.34180    25.26628   792.62180   370.25938
  n-local -2669.09369 -2669.09369 -2669.09369     0.00000     0.00000     0.00000
  augment  1408.69728  1408.69728  1408.69728     0.00000     0.00000     0.00000
  Kinetic 10488.72931 10485.23120 10487.40644     0.40535     0.25387     7.42889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.62539   -42.11327   -38.39428     4.93874    -3.64545    -7.48589
  in kB     -25.30679   -29.91550   -27.27369     3.50827    -2.58957    -5.31767
  external pressure =      -27.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.88 kB
  Total+kin.    -7.362     -12.130      -7.134       4.295      -2.469      -4.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.15740673 eV

  energy  without entropy=    -1440.16423341  energy(sigma->0) =    -1440.15968229
 
 d Force =-0.2170122E+00[-0.352E+00,-0.825E-01]  d Energy =-0.2172502E+00 0.238E-03
 d Force =-0.5599558E+01[-0.751E+01,-0.369E+01]  d Ewald  =-0.5599638E+01 0.798E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.157407  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.758719 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5504: real time    0.5925
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4626.28       4590.00

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.1886: real time   15.3871


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0649
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6957: real time    3.6960
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8277: real time    3.8527

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2335378E+00  (-0.3640984E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5153386 magnetization 

  free energy =  -0.143992384530E+04  energy without entropy=  -0.143993440274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0720
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6201: real time    3.6205
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7629: real time    3.7886

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6698992E-02  (-0.7291590E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5115176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.1929  2.0778  2.0778  1.6542  1.4924  1.4924  1.1681  1.1681  1.0401  1.0401
  0.9644  0.9644  0.8038  0.8038  0.7552  0.7552  0.7544  0.5311  0.5311  0.5624
  0.5624  0.4550  0.4550  0.4218  0.4218  0.3127  0.3127  0.4939  0.3369  0.3369
  0.3884  0.3884  0.3729  0.3729  0.4344  0.4344

  free energy =  -0.143993054429E+04  energy without entropy=  -0.143994117750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3195: real time    3.3199
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4610: real time    3.4822

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2506098E-03  (-0.3553674E-03)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5120129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.2107  2.0829  2.0829  1.6663  1.5253  1.5253  1.1648  1.1648  1.0589  1.0589
  1.1214  0.7853  0.7853  0.8508  0.8508  0.7156  0.7156  0.5559  0.5559  0.4954
  0.4954  0.4114  0.4114  0.5662  0.5662  0.3151  0.3151  0.4091  0.4091  0.3359
  0.3359  0.3695  0.3695  0.4861  0.3767  0.4193  0.4423

  free energy =  -0.143993079490E+04  energy without entropy=  -0.143994144201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0411: real time    2.0414
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1052: real time    2.1347

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2336421E-04  (-0.3543134E-04)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5120129 magnetization 

  free energy =  -0.143993081827E+04  energy without entropy=  -0.143994139845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5602: real time    0.5603
    STRESS:  cpu time    0.2044: real time    0.2045
    FORCOR:  cpu time    0.0639: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.08406-16900.27686-17072.98419    15.24047  -434.55845  -233.91093
  Hartree  2429.20462  2826.12285  2646.19263   -28.97802  -365.88695  -184.49619
  E(xc)   -3987.35928 -3986.34662 -3988.71906     3.16564     0.64046     2.32944
  Local    2627.03606  1769.13814  2126.04747    14.81955   796.44518   401.35625
  n-local -2669.49147 -2669.49147 -2669.49147     0.00000     0.00000     0.00000
  augment  1408.77056  1408.77056  1408.77056     0.00000     0.00000     0.00000
  Kinetic 10489.37534 10486.57647 10488.27214    -0.12679     0.15020     7.00518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.17971   -41.13840   -37.54338     4.12084    -3.20956    -7.71624
  in kB     -24.99020   -29.22300   -26.66925     2.92728    -2.27994    -5.48129
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.34 kB
  Total+kin.    -6.973     -11.545      -6.502       3.833      -2.302      -4.440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.93081827 eV

  energy  without entropy=    -1439.94139845  energy(sigma->0) =    -1439.93434499
 
 d Force =-0.2265785E+00[-0.361E+00,-0.918E-01]  d Energy =-0.2265885E+00 0.100E-04
 d Force =-0.4647589E+01[-0.656E+01,-0.274E+01]  d Ewald  =-0.4647631E+01 0.419E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.930818  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.532131 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5394: real time    0.5830
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4626.42       4589.16

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.1357: real time   15.3365


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0653
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7337: real time    3.7341
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    3.8917

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2413736E+00  (-0.4068564E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.5254917 magnetization 

  free energy =  -0.143968942127E+04  energy without entropy=  -0.143970209016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0662
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.6134: real time    3.6137
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7459: real time    3.7754

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7156833E-02  (-0.7711940E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5227635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.2214  2.0469  2.0469  1.7363  1.7363  1.3471  1.3471  1.2261  1.2261  1.0690
  1.0690  0.8060  0.8060  0.8494  0.8494  0.6833  0.6833  0.7307  0.7307  0.5335
  0.5335  0.6244  0.4291  0.4291  0.4296  0.4296  0.3171  0.3171  0.3506  0.3506
  0.3352  0.3352  0.3939  0.3939  0.4724  0.4724  0.4053  0.4191  0.4298

  free energy =  -0.143969657811E+04  energy without entropy=  -0.143970928730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0651
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.3641: real time    3.3645
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5036: real time    3.5262

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3066823E-03  (-0.3745594E-03)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5234132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.0761  2.0761  1.7224  1.7224  1.2622  1.2622  1.1539  1.1539  1.0225  1.0225
  0.9254  0.9254  0.9101  0.6979  0.6979  0.7291  0.6076  0.6076  0.6263  0.4481
  0.4481  0.4870  0.4870  0.3510  0.3510  0.2990  0.4425  0.4425  0.4081  0.4081
  0.3645  0.3645  0.3538  0.3538  0.3924

  free energy =  -0.143969688479E+04  energy without entropy=  -0.143970959785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0646
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1220: real time    2.1222
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1861: real time    2.2141

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2184459E-04  (-0.3787823E-04)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5234132 magnetization 

  free energy =  -0.143969690663E+04  energy without entropy=  -0.143970963847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17360.88823-16901.03534-17064.77782    19.65011  -434.81666  -251.84580
  Hartree  2427.17398  2827.94769  2649.46403   -25.28798  -366.47137  -197.50570
  E(xc)   -3987.69693 -3986.61181 -3989.00317     3.25303     0.71929     2.19563
  Local    2633.38623  1768.37177  2115.08838     6.26641   797.83032   432.78799
  n-local -2669.91335 -2669.91335 -2669.91335     0.00000     0.00000     0.00000
  augment  1408.84397  1408.84397  1408.84397     0.00000     0.00000     0.00000
  Kinetic 10490.01958 10487.89343 10489.32608    -0.65369     0.01873     6.50085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.70623   -40.13512   -36.60334     3.22787    -2.71969    -7.86703
  in kB     -24.65386   -28.51031   -26.00148     2.29295    -1.93195    -5.58841
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.77 kB
  Total+kin.    -6.550     -10.930      -5.828       3.304      -2.105      -4.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.69690663 eV

  energy  without entropy=    -1439.70963847  energy(sigma->0) =    -1439.70115058
 
 d Force =-0.2337090E+00[-0.368E+00,-0.995E-01]  d Energy =-0.2339116E+00 0.203E-03
 d Force =-0.3643124E+01[-0.555E+01,-0.174E+01]  d Ewald  =-0.3643188E+01 0.644E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.696907  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.298219 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5364: real time    0.5789
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4625.30       4587.05

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2788: real time   15.4805


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0652
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7515: real time    3.7519
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8856: real time    3.9079

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2462409E+00  (-0.5016485E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5381186 magnetization 

  free energy =  -0.143945064388E+04  energy without entropy=  -0.143946425741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0694
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6185: real time    3.6189
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7602: real time    3.7842

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8294707E-02  (-0.8838127E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5361269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.0359  2.0359  1.6623  1.6623  1.4036  1.2404  1.1722  1.1722  1.0940  1.0940
  0.9649  0.9649  0.8388  0.8388  0.6940  0.6940  0.8685  0.6602  0.6602  0.5108
  0.5108  0.4442  0.4442  0.3361  0.3361  0.3926  0.3926  0.4880  0.3040  0.3711
  0.3711  0.3419  0.3419  0.4366  0.4366  0.3871  0.3871

  free energy =  -0.143945893858E+04  energy without entropy=  -0.143947272144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0664
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.3525: real time    3.3529
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4866: real time    3.5166

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3406385E-03  (-0.4355795E-03)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5366742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.0915  2.0915  1.6638  1.6638  1.3202  1.3202  1.1737  1.1737  1.1219  1.1219
  0.9790  0.9790  0.8650  0.8650  0.6922  0.6922  0.8084  0.7285  0.7285  0.5097
  0.5097  0.4379  0.4379  0.4990  0.4990  0.3327  0.3327  0.2870  0.3473  0.3473
  0.3960  0.3960  0.4442  0.4442  0.3511  0.3511  0.3918  0.4211

  free energy =  -0.143945927922E+04  energy without entropy=  -0.143947300054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0665
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1232: real time    2.1235
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1963: real time    2.2187

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3166847E-04  (-0.4235549E-04)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5366742 magnetization 

  free energy =  -0.143945931089E+04  energy without entropy=  -0.143947301632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17364.26777-16902.13445-17057.70313    22.71387  -433.53393  -269.48546
  Hartree  2425.23787  2828.95749  2652.24500   -22.03187  -366.31336  -210.77937
  E(xc)   -3988.04925 -3986.88214 -3989.27934     3.33614     0.80130     2.03561
  Local    2639.25910  1768.84651  2105.64910    -0.61552   797.02565   464.37986
  n-local -2670.34412 -2670.34412 -2670.34412     0.00000     0.00000     0.00000
  augment  1408.93089  1408.93089  1408.93089     0.00000     0.00000     0.00000
  Kinetic 10490.67677 10489.17053 10490.54540    -1.14651    -0.15776     5.92803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.18799   -39.08677   -35.58767     2.25610    -2.17812    -7.92133
  in kB     -24.28572   -27.76561   -25.28000     1.60264    -1.54724    -5.62698
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.16 kB
  Total+kin.    -6.082     -10.274      -5.122       2.700      -1.879      -4.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.45931089 eV

  energy  without entropy=    -1439.47301632  energy(sigma->0) =    -1439.46387937
 
 d Force =-0.2372544E+00[-0.371E+00,-0.104E+00]  d Energy =-0.2375957E+00 0.341E-03
 d Force =-0.2596013E+01[-0.450E+01,-0.695E+00]  d Ewald  =-0.2596096E+01 0.835E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.459311  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.060623 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5443: real time    0.5901
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4628.39       4587.61

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3067: real time   15.5152


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7199: real time    3.7203
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8798

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2464416E+00  (-0.5102409E-02)
 number of electron     896.0000398 magnetization 
 augmentation part      199.5514813 magnetization 

  free energy =  -0.143921283765E+04  energy without entropy=  -0.143922714498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0672
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6052: real time    3.6055
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7398: real time    3.7697

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8838573E-02  (-0.9398625E-02)
 number of electron     896.0000398 magnetization 
 augmentation part      199.5486511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0816  2.0816  1.6421  1.6421  1.3291  1.2164  1.2164  1.1392  1.1392  0.9952
  0.9952  0.7918  0.7918  0.6768  0.6768  0.5913  0.5913  0.5421  0.5421  0.4174
  0.4174  0.3847  0.3847  0.2550  0.5422  0.4605  0.4605  0.2900  0.4887  0.3640
  0.3640  0.3661  0.3661  0.3815  0.4406

  free energy =  -0.143922167622E+04  energy without entropy=  -0.143923603852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4726: real time    3.4730
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.6070: real time    3.6383

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3765460E-03  (-0.5032274E-03)
 number of electron     896.0000398 magnetization 
 augmentation part      199.5494979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.0765  2.0765  1.6330  1.6330  1.4011  1.4011  1.3027  1.1607  1.1607  0.9523
  0.9523  0.8097  0.8097  0.6950  0.6950  0.5924  0.5924  0.6134  0.6134  0.4653
  0.4653  0.3679  0.3679  0.2562  0.5060  0.4682  0.4682  0.3171  0.3171  0.3955
  0.3955  0.3761  0.3761  0.3976  0.3826  0.3826

  free energy =  -0.143922205277E+04  energy without entropy=  -0.143923645459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0648
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1393: real time    2.1396
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2112: real time    2.2320

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2795428E-04  (-0.5018780E-04)
 number of electron     896.0000398 magnetization 
 augmentation part      199.5494979 magnetization 

  free energy =  -0.143922208072E+04  energy without entropy=  -0.143923652482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5674: real time    0.5676
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.07034-16903.58428-17051.93345    24.40508  -430.79399  -286.66597
  Hartree  2423.44144  2829.72314  2654.18027   -19.66208  -365.38662  -223.97369
  E(xc)   -3988.41356 -3987.15749 -3989.54757     3.40974     0.88164     1.84945
  Local    2644.45993  1769.97111  2098.27906    -5.27551   794.03454   495.58347
  n-local -2670.74153 -2670.74153 -2670.74153     0.00000     0.00000     0.00000
  augment  1409.02278  1409.02278  1409.02278     0.00000     0.00000     0.00000
  Kinetic 10491.24250 10490.31830 10491.85607    -1.58189    -0.35194     5.30238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.69025   -38.07945   -34.51585     1.29533    -1.61636    -7.90436
  in kB     -23.93215   -27.05005   -24.51862     0.92015    -1.14820    -5.61493
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -6.55 kB
  Total+kin.    -5.613      -9.637      -4.397       2.079      -1.640      -5.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.22208072 eV

  energy  without entropy=    -1439.23652482  energy(sigma->0) =    -1439.22689542
 
 d Force =-0.2367881E+00[-0.369E+00,-0.104E+00]  d Energy =-0.2372302E+00 0.442E-03
 d Force =-0.1517224E+01[-0.342E+01, 0.383E+00]  d Ewald  =-0.1517366E+01 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.222081  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.823393 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5348: real time    0.5775
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4633.59       4584.09

    ORTHCH:  cpu time    0.2628: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3999: real time   15.6036


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0665
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6811: real time    3.6816
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8147: real time    3.8407

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2417611E+00  (-0.5221390E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5629960 magnetization 

  free energy =  -0.143898029166E+04  energy without entropy=  -0.143899608770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0666
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6230: real time    3.6234
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7654: real time    3.7873

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9052306E-02  (-0.9645624E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5606675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.0802  2.0802  1.7186  1.7186  1.4484  1.4484  1.1865  1.1865  1.2223  0.9256
  0.9256  0.9238  0.9238  0.7371  0.7371  0.5828  0.5828  0.6379  0.6379  0.4194
  0.4194  0.5009  0.5009  0.2188  0.5048  0.5048  0.5051  0.3795  0.3795  0.3033
  0.3033  0.4251  0.4251  0.3747  0.3747  0.3514  0.3514  0.4121

  free energy =  -0.143898934397E+04  energy without entropy=  -0.143900521579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4101: real time    3.4106
       DOS:  cpu time    0.0020: real time    0.9422
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5398: real time    4.5139

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3943351E-03  (-0.4822482E-03)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5607384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.0347  2.0347  1.7798  1.7798  1.3368  1.3368  1.3521  1.3521  1.1443  1.0066
  1.0066  0.7748  0.7748  0.8249  0.8249  0.5699  0.5699  0.6746  0.6746  0.5265
  0.5265  0.4542  0.4542  0.2349  0.2349  0.3686  0.3686  0.4855  0.4855  0.5200
  0.3810  0.3810  0.4420  0.3746  0.3746  0.3998  0.3998  0.3399  0.3620

  free energy =  -0.143898973830E+04  energy without entropy=  -0.143900557753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0924
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.1998: real time    2.2000
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2648: real time    2.3196

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3824579E-04  (-0.4923700E-04)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5607384 magnetization 

  free energy =  -0.143898977655E+04  energy without entropy=  -0.143900554712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0648: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17369.15792-16905.40411-17047.61083    24.73568  -426.71493  -303.22490
  Hartree  2422.06171  2829.69576  2655.51436   -17.92458  -363.65312  -237.07095
  E(xc)   -3988.79259 -3987.43810 -3989.80883     3.46808     0.95971     1.63610
  Local    2648.52572  1772.27261  2092.81922    -7.99300   788.92959   526.18934
  n-local -2671.06711 -2671.06711 -2671.06711     0.00000     0.00000     0.00000
  augment  1409.09417  1409.09417  1409.09417     0.00000     0.00000     0.00000
  Kinetic 10491.71662 10491.31358 10493.19479    -1.94120    -0.54779     4.63459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.25087   -37.16468   -33.49571     0.34497    -1.02654    -7.83582
  in kB     -23.62003   -26.40023   -23.79396     0.24505    -0.72921    -5.56624
  external pressure =      -24.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -5.99 kB
  Total+kin.    -5.171      -9.058      -3.730       1.436      -1.380      -5.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.98977655 eV

  energy  without entropy=    -1439.00554712  energy(sigma->0) =    -1438.99503341
 
 d Force =-0.2318221E+00[-0.363E+00,-0.100E+00]  d Energy =-0.2323042E+00 0.482E-03
 d Force =-0.4148452E+00[-0.232E+01, 0.149E+01]  d Ewald  =-0.4150600E+00 0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.989777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.591089 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5418: real time    0.5843
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4634.44       4584.66

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3594: real time   16.5408


--------------------------------------- Iteration    164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0738
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6706: real time    3.6710
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8380

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2320372E+00  (-0.5768929E-02)
 number of electron     896.0000089 magnetization 
 augmentation part      199.5734495 magnetization 

  free energy =  -0.143875770111E+04  energy without entropy=  -0.143877590955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0691
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6507: real time    3.6510
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8158

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9380273E-02  (-0.9962135E-02)
 number of electron     896.0000089 magnetization 
 augmentation part      199.5725927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  1.9744  1.9744  1.5838  1.5838  1.3553  1.3553  1.2525  1.2525  0.9958  0.9958
  0.9270  0.7797  0.7797  0.6495  0.6495  0.6801  0.6801  0.4824  0.4824  0.4586
  0.4586  0.2446  0.2446  0.3974  0.3974  0.5360  0.5360  0.3494  0.3494  0.3816
  0.3816  0.3456  0.3695  0.4596  0.4596  0.4723

  free energy =  -0.143876708138E+04  energy without entropy=  -0.143878550978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0684
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3784: real time    3.3787
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5209: real time    3.5437

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3962708E-03  (-0.5053381E-03)
 number of electron     896.0000089 magnetization 
 augmentation part      199.5722170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  1.9779  1.9779  1.5621  1.5621  1.3556  1.3556  1.2842  1.2842  0.9905  0.9905
  0.8300  0.8300  0.9623  0.6959  0.6959  0.5444  0.5444  0.6749  0.6749  0.2098
  0.4468  0.4468  0.4796  0.4796  0.5418  0.4074  0.4074  0.4719  0.4719  0.3134
  0.3134  0.3383  0.3383  0.3872  0.3872  0.3671  0.4398

  free energy =  -0.143876747766E+04  energy without entropy=  -0.143878583894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    164(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0659
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.2212: real time    2.2215
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2855: real time    2.3146

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3690428E-04  (-0.5260950E-04)
 number of electron     896.0000089 magnetization 
 augmentation part      199.5722170 magnetization 

  free energy =  -0.143876751456E+04  energy without entropy=  -0.143878598553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5665: real time    0.5666
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17370.40996-16907.61981-17044.84202    23.75383  -421.44514  -319.00568
  Hartree  2420.91787  2829.07805  2655.78904   -17.01050  -361.26316  -250.06148
  E(xc)   -3989.17089 -3987.71007 -3990.04309     3.51371     1.03550     1.40084
  Local    2651.49120  1775.53030  2089.83936    -8.55222   781.99859   556.07691
  n-local -2671.29950 -2671.29950 -2671.29950     0.00000     0.00000     0.00000
  augment  1409.17090  1409.17090  1409.17090     0.00000     0.00000     0.00000
  Kinetic 10492.13112 10492.21874 10494.52031    -2.22768    -0.73908     3.92432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.80073   -36.26286   -32.49647    -0.52286    -0.41329    -7.66509
  in kB     -23.30027   -25.75962   -23.08414    -0.37142    -0.29358    -5.44496
  external pressure =      -24.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -5.43 kB
  Total+kin.    -4.706      -8.479      -3.098       0.817      -1.098      -5.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.76751456 eV

  energy  without entropy=    -1438.78598553  energy(sigma->0) =    -1438.77367155
 
 d Force =-0.2218030E+00[-0.352E+00,-0.917E-01]  d Energy =-0.2222620E+00 0.459E-03
 d Force = 0.6991364E+00[-0.120E+01, 0.260E+01]  d Ewald  = 0.6988807E+00 0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.767515  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.368827 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5373: real time    0.5769
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4634.02       4585.50

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3674: real time   15.5891


--------------------------------------- Iteration    165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7234: real time    3.7237
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8590: real time    3.8812

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2153106E+00  (-0.4354800E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5853709 magnetization 

  free energy =  -0.143855216707E+04  energy without entropy=  -0.143857468394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0705
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6192: real time    3.6196
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7535: real time    3.7869

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7737500E-02  (-0.8316979E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5815948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  1.9756  1.9756  1.6449  1.4611  1.4611  1.3458  1.3458  1.2009  1.0016  1.0016
  1.0136  1.0136  0.9922  0.7590  0.7590  0.5510  0.5510  0.7118  0.7118  0.1854
  0.4785  0.4785  0.4565  0.4565  0.5619  0.3842  0.3842  0.4701  0.4701  0.4899
  0.2866  0.3415  0.3415  0.3893  0.3893  0.3480  0.3695  0.3695  0.3957

  free energy =  -0.143855990457E+04  energy without entropy=  -0.143858244524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0659
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3067: real time    3.3071
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4500: real time    3.4714

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3211813E-03  (-0.4046911E-03)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5825840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7504
  2.0732  2.0732  1.5132  1.3871  1.3871  1.1716  1.1716  1.1101  1.1101  0.9260
  0.9260  0.7920  0.7920  0.5861  0.5861  0.3826  0.3826  0.6709  0.5079  0.5079
  0.5769  0.5769  0.2145  0.4402  0.4402  0.5339  0.2992  0.3414  0.3414  0.4745
  0.4058  0.4058  0.3639  0.3639  0.4300

  free energy =  -0.143856022576E+04  energy without entropy=  -0.143858270226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    165(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0643
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.1153: real time    2.1156
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1792: real time    2.2075

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2586895E-04  (-0.4251824E-04)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5825840 magnetization 

  free energy =  -0.143856025162E+04  energy without entropy=  -0.143858271021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17370.72971-16910.25709-17043.69510    21.53877  -415.15737  -333.86470
  Hartree  2420.11201  2828.06054  2655.20675   -16.74453  -358.29012  -262.75863
  E(xc)   -3989.54135 -3987.97136 -3990.25119     3.53963     1.10732     1.14586
  Local    2653.18817  1779.60876  2089.24373    -7.20640   773.48146   584.88181
  n-local -2671.44059 -2671.44059 -2671.44059     0.00000     0.00000     0.00000
  augment  1409.25591  1409.25591  1409.25591     0.00000     0.00000     0.00000
  Kinetic 10492.42903 10492.99963 10495.77695    -2.43817    -0.89482     3.18063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.35800   -35.37568   -31.53501    -1.31071     0.24648    -7.41503
  in kB     -22.98577   -25.12940   -22.40116    -0.93107     0.17509    -5.26732
  external pressure =      -23.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -4.88 kB
  Total+kin.    -4.233      -7.902      -2.511       0.220      -0.775      -5.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.56025162 eV

  energy  without entropy=    -1438.58271021  energy(sigma->0) =    -1438.56773782
 
 d Force =-0.2069217E+00[-0.336E+00,-0.779E-01]  d Energy =-0.2072629E+00 0.341E-03
 d Force = 0.1809797E+01[-0.984E-01, 0.372E+01]  d Ewald  = 0.1809537E+01 0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.560252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.161564 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5311: real time    0.5764
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4634.30       4588.45

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.1963: real time   15.4103


--------------------------------------- Iteration    166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0630
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7340: real time    3.7344
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    3.8897

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1972151E+00  (-0.4732464E-02)
 number of electron     895.9999734 magnetization 
 augmentation part      199.5948064 magnetization 

  free energy =  -0.143836301065E+04  energy without entropy=  -0.143839010494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6100: real time    3.6105
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7436: real time    3.7738

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8363633E-02  (-0.8930223E-02)
 number of electron     895.9999734 magnetization 
 augmentation part      199.5928874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7572
  2.1268  2.1268  1.4885  1.4885  1.2509  1.2509  1.2372  1.1588  1.1588  0.9233
  0.9233  0.7698  0.7698  0.7920  0.7920  0.5410  0.5410  0.6755  0.5922  0.5922
  0.4210  0.4210  0.2066  0.4305  0.4305  0.5755  0.2963  0.4481  0.4481  0.4919
  0.3436  0.3436  0.3593  0.3593  0.4240  0.4240  0.3948

  free energy =  -0.143837137428E+04  energy without entropy=  -0.143839869776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0659
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4376: real time    3.4379
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5705: real time    3.6005

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3526737E-03  (-0.4672217E-03)
 number of electron     895.9999734 magnetization 
 augmentation part      199.5931675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  2.1195  2.1195  1.4467  1.4467  1.3300  1.3300  1.1630  1.1630  1.1771  0.9555
  0.9555  0.8486  0.8486  0.8055  0.8055  0.5700  0.5700  0.6828  0.4244  0.4244
  0.2045  0.4816  0.4816  0.5305  0.5305  0.5649  0.4387  0.4387  0.2971  0.4808
  0.4287  0.4287  0.3503  0.3503  0.3617  0.3617  0.4106  0.4106

  free energy =  -0.143837172696E+04  energy without entropy=  -0.143839895536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    166(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0664
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.1763: real time    2.1766
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2432: real time    2.2720

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3183333E-04  (-0.4882693E-04)
 number of electron     895.9999734 magnetization 
 augmentation part      199.5931675 magnetization 

  free energy =  -0.143837175879E+04  energy without entropy=  -0.143839908479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17370.04408-16913.33942-17044.19809    18.19258  -408.04393  -347.67484
  Hartree  2419.82314  2826.48427  2653.51496   -17.22058  -354.73870  -275.19071
  E(xc)   -3989.89172 -3988.21694 -3990.41595     3.54431     1.17112     0.87729
  Local    2653.34679  1784.63337  2091.32684    -3.92337   763.50461   612.51018
  n-local -2671.44608 -2671.44608 -2671.44608     0.00000     0.00000     0.00000
  augment  1409.36999  1409.36999  1409.36999     0.00000     0.00000     0.00000
  Kinetic 10492.62911 10493.71651 10496.88772    -2.58807    -0.98878     2.40454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.84433   -34.42978   -30.59209    -1.99513     0.90431    -7.07355
  in kB     -22.62088   -24.45748   -21.73134    -1.41726     0.64239    -5.02475
  external pressure =      -22.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.31 kB
  Total+kin.    -3.698      -7.273      -1.955      -0.341      -0.444      -5.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.37175879 eV

  energy  without entropy=    -1438.39908479  energy(sigma->0) =    -1438.38086746
 
 d Force =-0.1881701E+00[-0.316E+00,-0.599E-01]  d Energy =-0.1884928E+00 0.323E-03
 d Force = 0.2900092E+01[ 0.984E+00, 0.482E+01]  d Ewald  = 0.2899838E+01 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.371759  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.973071 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5342: real time    0.5775
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4631.34       4589.16

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3895: real time   15.5984


--------------------------------------- Iteration    167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7016: real time    3.7019
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8332: real time    3.8584

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1758605E+00  (-0.4930649E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6051878 magnetization 

  free energy =  -0.143819586649E+04  energy without entropy=  -0.143822809350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0665
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5858: real time    3.5862
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7197: real time    3.7495

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8699265E-02  (-0.9299031E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6033079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.0574  2.0574  1.6042  1.6042  1.2648  1.2648  1.0479  1.0479  1.0608  1.0456
  1.0456  0.8340  0.8340  0.6026  0.6026  0.5301  0.5301  0.5541  0.5541  0.4336
  0.4336  0.2319  0.4101  0.4101  0.5516  0.2777  0.4773  0.4773  0.3287  0.3814
  0.3814  0.4218  0.4218  0.3849  0.3849

  free energy =  -0.143820456575E+04  energy without entropy=  -0.143823678549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5323: real time    3.5327
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.6742: real time    3.6948

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3680365E-03  (-0.5287432E-03)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6009821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  2.0631  2.0631  1.7096  1.7096  1.2724  1.2724  1.1239  1.1239  1.0742  1.0044
  1.0044  0.8630  0.8630  0.5922  0.5922  0.5564  0.5564  0.5776  0.5776  0.4309
  0.4309  0.4799  0.4799  0.2401  0.2579  0.3450  0.3450  0.4773  0.4773  0.4964
  0.3651  0.3651  0.4205  0.4205  0.3578  0.3779

  free energy =  -0.143820493379E+04  energy without entropy=  -0.143823720975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    167(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0655
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.1778: real time    2.1780
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2499: real time    2.2709

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.4378984E-05  (-0.5405571E-04)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6009821 magnetization 

  free energy =  -0.143820492941E+04  energy without entropy=  -0.143823714964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.30756-16916.88507-17046.34028    13.83246  -400.30840  -360.32931
  Hartree  2420.20959  2824.22628  2650.81853   -18.44480  -350.80010  -286.83107
  E(xc)   -3990.21921 -3988.45130 -3990.54476     3.52928     1.22775     0.60053
  Local    2651.70515  1790.72664  2095.95225     1.23760   752.48459   638.30415
  n-local -2671.34146 -2671.34146 -2671.34146     0.00000     0.00000     0.00000
  augment  1409.48050  1409.48050  1409.48050     0.00000     0.00000     0.00000
  Kinetic 10492.68328 10494.34601 10497.81999    -2.69724    -1.01526     1.59788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.42117   -33.52987   -29.78669    -2.54270     1.58858    -6.65781
  in kB     -22.32029   -23.81822   -21.15922    -1.80623     1.12846    -4.72943
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.80 kB
  Total+kin.    -3.221      -6.668      -1.511      -0.842      -0.080      -5.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20492941 eV

  energy  without entropy=    -1438.23714964  energy(sigma->0) =    -1438.21566949
 
 d Force =-0.1667493E+00[-0.295E+00,-0.389E-01]  d Energy =-0.1668294E+00 0.801E-04
 d Force = 0.3951935E+01[ 0.202E+01, 0.588E+01]  d Ewald  = 0.3951750E+01 0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.204929  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.806242 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5362: real time    0.5781
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4629.52       4589.86

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4487: real time   15.6425


--------------------------------------- Iteration    168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0652
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7221: real time    3.7225
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8571: real time    3.8791

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1541873E+00  (-0.5629818E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6097767 magnetization 

  free energy =  -0.143805074652E+04  energy without entropy=  -0.143808683724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0658
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6074: real time    3.6078
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7725

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1016106E-01  (-0.1078308E-01)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6087407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  2.0322  2.0322  1.7195  1.7195  1.3572  1.3572  1.1347  1.1347  1.1052  0.9777
  0.9777  0.8847  0.8847  0.6074  0.6074  0.6807  0.6807  0.5417  0.5417  0.6507
  0.5669  0.5669  0.4291  0.4291  0.3680  0.3680  0.2737  0.2737  0.4814  0.4814
  0.2931  0.3588  0.3588  0.4412  0.4101  0.4101  0.3799  0.3968

  free energy =  -0.143806090758E+04  energy without entropy=  -0.143809722284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3563: real time    3.3565
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4877: real time    3.5200

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3879050E-03  (-0.5515875E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6083595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7602
  2.0307  2.0307  1.7143  1.7143  1.3508  1.3508  1.1124  1.1124  1.1115  1.0955
  1.0955  0.8893  0.8893  0.7561  0.7561  0.6183  0.6183  0.4650  0.4650  0.6305
  0.5827  0.5827  0.2536  0.2536  0.3609  0.3609  0.4263  0.4263  0.4994  0.4994
  0.4803  0.4803  0.3475  0.3475  0.3285  0.4071  0.4071  0.3836  0.4140

  free energy =  -0.143806129549E+04  energy without entropy=  -0.143809762804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    168(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0690
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2331: real time    2.2333
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3061: real time    2.3300

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2136498E-04  (-0.5759671E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6083595 magnetization 

  free energy =  -0.143806131685E+04  energy without entropy=  -0.143809768692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17365.50024-16920.90176-17050.07317     8.58080  -392.15928  -371.74322
  Hartree  2421.24112  2821.31235  2647.12791   -20.37652  -346.29519  -297.76277
  E(xc)   -3990.52786 -3988.68162 -3990.63953     3.48910     1.27445     0.31263
  Local    2648.22948  1797.79847  2103.04618     8.09117   740.38252   662.21620
  n-local -2671.11522 -2671.11522 -2671.11522     0.00000     0.00000     0.00000
  augment  1409.56378  1409.56378  1409.56378     0.00000     0.00000     0.00000
  Kinetic 10492.60438 10494.91172 10498.50778    -2.76993    -0.96134     0.79492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.13603   -32.74376   -29.21376    -2.98538     2.24117    -6.18224
  in kB     -22.11774   -23.25980   -20.75223    -2.12069     1.59203    -4.39160
  external pressure =      -22.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.41 kB
  Total+kin.    -2.838      -6.132      -1.246      -1.304       0.274      -5.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.06131685 eV

  energy  without entropy=    -1438.09768692  energy(sigma->0) =    -1438.07344021
 
 d Force =-0.1436656E+00[-0.271E+00,-0.161E-01]  d Energy =-0.1436126E+00-0.531E-04
 d Force = 0.4942735E+01[ 0.300E+01, 0.689E+01]  d Ewald  = 0.4942676E+01 0.587E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.061317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.662629 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5269: real time    0.5787
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4634.16       4589.16

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3446: real time   15.5756


--------------------------------------- Iteration    169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0641
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7691: real time    3.7694
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8996: real time    3.9242

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1304289E+00  (-0.5423200E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6148610 magnetization 

  free energy =  -0.143793086663E+04  energy without entropy=  -0.143796983187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0669
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6667: real time    3.6669
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8290

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9839147E-02  (-0.1045956E-01)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6108932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  2.0418  1.7907  1.7907  1.6743  1.6743  1.2740  1.2740  0.9837  0.9837  0.9133
  0.9133  0.7590  0.7590  0.5076  0.5076  0.6983  0.6983  0.6093  0.6093  0.2915
  0.2915  0.5160  0.5160  0.4315  0.4315  0.4799  0.4799  0.2780  0.2780  0.3914
  0.3914  0.3637  0.3637  0.4129  0.3824  0.3824

  free energy =  -0.143794070577E+04  energy without entropy=  -0.143797950264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3065: real time    3.3069
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4445: real time    3.4656

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3710632E-03  (-0.5159382E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6128491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  2.0197  1.9654  1.9654  1.5316  1.5316  1.3061  1.3061  1.0417  1.0417  0.9239
  0.9239  0.7808  0.7808  0.7531  0.7531  0.5101  0.5101  0.5761  0.5761  0.2571
  0.2571  0.2987  0.2987  0.4361  0.4361  0.5471  0.5471  0.4001  0.4001  0.4794
  0.4794  0.3641  0.3641  0.4427  0.3992  0.3992  0.3724

  free energy =  -0.143794107684E+04  energy without entropy=  -0.143797992454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    169(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2527: real time    2.2529
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3159: real time    2.3442

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3376376E-04  (-0.5536683E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6128491 magnetization 

  free energy =  -0.143794111060E+04  energy without entropy=  -0.143797989869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5711: real time    0.5714
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.62559-16925.38192-17055.31365     2.55768  -383.80069  -381.85477
  Hartree  2422.97965  2817.91823  2642.53763   -22.86556  -341.43896  -307.99271
  E(xc)   -3990.80703 -3988.89982 -3990.69714     3.42626     1.31238     0.02150
  Local    2642.90182  1805.73438  2112.48544    16.38903   727.61281   684.19908
  n-local -2670.79923 -2670.79923 -2670.79923     0.00000     0.00000     0.00000
  augment  1409.63238  1409.63238  1409.63238     0.00000     0.00000     0.00000
  Kinetic 10492.41116 10495.42766 10498.99590    -2.84692    -0.84989     0.00896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.93832   -31.99981   -28.79015    -3.33951     2.83566    -5.61793
  in kB     -21.97729   -22.73132   -20.45132    -2.37225     2.01434    -3.99074
  external pressure =      -21.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.08 kB
  Total+kin.    -2.519      -5.615      -1.095      -1.733       0.602      -5.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94111060 eV

  energy  without entropy=    -1437.97989869  energy(sigma->0) =    -1437.95403997
 
 d Force =-0.1198851E+00[-0.247E+00, 0.752E-02]  d Energy =-0.1202062E+00 0.321E-03
 d Force = 0.5846019E+01[ 0.388E+01, 0.781E+01]  d Ewald  = 0.5846136E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.941111  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.542423 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5234: real time    0.5706
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4636.97       4589.72

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4270: real time   15.6391


--------------------------------------- Iteration    170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0664
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7292: real time    3.7296
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8585: real time    3.8852

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1084992E+00  (-0.5886667E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6199432 magnetization 

  free energy =  -0.143783257759E+04  energy without entropy=  -0.143787127622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6608: real time    3.6612
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7992: real time    3.8180

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1046963E-01  (-0.1107643E-01)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6155901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7533
  2.0148  1.9509  1.9509  1.5548  1.5548  1.3223  1.3223  1.0941  1.0941  0.9278
  0.9278  0.6649  0.6649  0.7955  0.7955  0.7807  0.7807  0.5192  0.5192  0.6316
  0.2227  0.2227  0.5115  0.5115  0.4585  0.4585  0.4429  0.4429  0.4186  0.4186
  0.4754  0.4754  0.2989  0.2989  0.3511  0.3511  0.4058  0.4058  0.3417

  free energy =  -0.143784304722E+04  energy without entropy=  -0.143788211901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0669
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4396: real time    3.4399
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5807: real time    3.6006

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4589156E-03  (-0.5549101E-03)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6168378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  1.9648  1.9648  1.5988  1.5988  1.5354  1.4096  1.2034  1.2034  0.8456  0.8456
  0.8282  0.8282  0.6503  0.6503  0.7337  0.7337  0.4552  0.4552  0.5483  0.5483
  0.4849  0.4849  0.2353  0.2353  0.3202  0.3202  0.4232  0.4232  0.3266  0.3266
  0.3244  0.4205  0.4205  0.3801  0.3801

  free energy =  -0.143784350613E+04  energy without entropy=  -0.143788247533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    170(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0638
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2778: real time    2.2780
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3410: real time    2.3694

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2460960E-04  (-0.5177799E-04)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6168378 magnetization 

  free energy =  -0.143784353074E+04  energy without entropy=  -0.143788253530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5553: real time    0.5555
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17356.71079-16930.30226-17061.94769    -4.12387  -375.42649  -390.62501
  Hartree  2425.40615  2814.09805  2636.80567   -25.81843  -336.42692  -317.41686
  E(xc)   -3991.04295 -3989.09842 -3990.70995     3.34124     1.34146    -0.26811
  Local    2635.75775  1814.40301  2124.43355    25.91027   714.57687   704.06502
  n-local -2670.40847 -2670.40847 -2670.40847     0.00000     0.00000     0.00000
  augment  1409.71775  1409.71775  1409.71775     0.00000     0.00000     0.00000
  Kinetic 10492.12659 10495.91139 10499.28279    -2.93415    -0.69810    -0.75430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.78544   -31.31043   -28.45784    -3.62494     3.36682    -4.99927
  in kB     -21.86869   -22.24162   -20.21526    -2.57500     2.39165    -3.55127
  external pressure =      -21.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.79 kB
  Total+kin.    -2.239      -5.125      -1.015      -2.140       0.900      -5.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84353074 eV

  energy  without entropy=    -1437.88253530  energy(sigma->0) =    -1437.85653226
 
 d Force =-0.9688963E-01[-0.225E+00, 0.310E-01]  d Energy =-0.9757986E-01 0.690E-03
 d Force = 0.6639095E+01[ 0.465E+01, 0.863E+01]  d Ewald  = 0.6639417E+01-0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0934


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.843531  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.444843 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5253: real time    0.5778
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4637.11       4591.41

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5279: real time   15.7325


--------------------------------------- Iteration    171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0625
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7829: real time    3.7832
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9104: real time    3.9359

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8782450E-01  (-0.6056990E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6229909 magnetization 

  free energy =  -0.143775568163E+04  energy without entropy=  -0.143779257639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6373: real time    3.6378
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.7957

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1056888E-01  (-0.1111819E-01)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6192918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  1.9649  1.9649  1.6081  1.6081  1.4974  1.4974  1.1986  1.1986  1.0519  1.0519
  0.7750  0.7750  0.7668  0.7668  0.6149  0.6149  0.7055  0.7055  0.4597  0.4597
  0.4640  0.4640  0.3053  0.3053  0.2859  0.2859  0.4025  0.4025  0.3824  0.3824
  0.4233  0.4233  0.4333  0.3132  0.3350  0.3814  0.3814

  free energy =  -0.143776625052E+04  energy without entropy=  -0.143780305986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4978: real time    3.4980
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6289: real time    3.6563

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4492310E-03  (-0.5556015E-03)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6205231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  2.0118  2.0118  1.6077  1.6077  1.4434  1.4434  1.1944  1.1944  1.0968  1.0968
  0.8132  0.8132  0.7824  0.7824  0.6205  0.6205  0.7480  0.7480  0.4593  0.4593
  0.4582  0.4582  0.3863  0.3863  0.2951  0.2951  0.4325  0.4325  0.3669  0.3669
  0.2946  0.2946  0.4403  0.3386  0.3386  0.4040  0.3819  0.3819

  free energy =  -0.143776669975E+04  energy without entropy=  -0.143780353993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    171(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2207: real time    2.2210
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2842: real time    2.3106

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3259981E-04  (-0.5130519E-04)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6205231 magnetization 

  free energy =  -0.143776673235E+04  energy without entropy=  -0.143780347697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17350.80207-16935.62148-17069.83595   -11.36479  -367.21777  -398.03756
  Hartree  2428.84036  2809.70686  2630.13896   -29.32358  -331.34343  -325.65529
  E(xc)   -3991.23147 -3989.27079 -3990.67815     3.23382     1.36664    -0.55028
  Local    2626.57043  1824.03791  2138.61427    36.63551   701.54787   721.39499
  n-local -2669.98238 -2669.98238 -2669.98238     0.00000     0.00000     0.00000
  augment  1409.84034  1409.84034  1409.84034     0.00000     0.00000     0.00000
  Kinetic 10491.77548 10496.35468 10499.38797    -3.03482    -0.56056    -1.48825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.62079   -30.56635   -28.14642    -3.85386     3.79276    -4.33640
  in kB     -21.75173   -21.71305   -19.99404    -2.73762     2.69421    -3.08039
  external pressure =      -21.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.50 kB
  Total+kin.    -1.960      -4.583      -0.953      -2.526       1.139      -4.909


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.76673235 eV

  energy  without entropy=    -1437.80347697  energy(sigma->0) =    -1437.77898056
 
 d Force =-0.7619154E-01[-0.205E+00, 0.524E-01]  d Energy =-0.7679839E-01 0.607E-03
 d Force = 0.7298000E+01[ 0.528E+01, 0.932E+01]  d Ewald  = 0.7298538E+01-0.537E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0950


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.766732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.368045 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5209: real time    0.5672
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4637.81       4594.36

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5334: real time   15.7401


--------------------------------------- Iteration    172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0945
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7314: real time    3.7362
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8595: real time    3.9197

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7064780E-01  (-0.6414786E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6260444 magnetization 

  free energy =  -0.143769605195E+04  energy without entropy=  -0.143772837244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0712
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6485: real time    3.6488
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8140

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1099290E-01  (-0.1153572E-01)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6227003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  1.9635  1.9635  1.6837  1.6837  1.3462  1.3462  1.2073  1.2073  1.0500  0.9883
  0.9883  0.6517  0.6517  0.6682  0.6682  0.4970  0.4970  0.5450  0.5450  0.4726
  0.4726  0.3335  0.3335  0.4558  0.4558  0.3921  0.3921  0.3051  0.3051  0.3257
  0.3257  0.3530  0.3970  0.3970  0.4154

  free energy =  -0.143770704484E+04  energy without entropy=  -0.143773952494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0685
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3886: real time    3.3889
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5266: real time    3.5523

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4477578E-03  (-0.5670131E-03)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6226218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  1.9603  1.9603  1.6865  1.6865  1.3479  1.3479  1.2170  1.2170  1.0752  0.9902
  0.9902  0.6046  0.6046  0.6977  0.6977  0.6861  0.6861  0.4833  0.4833  0.5121
  0.5121  0.4407  0.4407  0.3814  0.3814  0.4345  0.4345  0.2915  0.3191  0.3191
  0.3227  0.3227  0.3750  0.3750  0.4112  0.4112

  free energy =  -0.143770749260E+04  energy without entropy=  -0.143773998209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    172(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0759
    SETDIJ:  cpu time    0.0255: real time    0.0263
     EDDAV:  cpu time    2.3301: real time    2.3304
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3936: real time    2.4348

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3715151E-04  (-0.6264624E-04)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6226218 magnetization 

  free energy =  -0.143770752975E+04  energy without entropy=  -0.143774003172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.96488-16941.27866-17078.81944   -19.08228  -359.33636  -404.09522
  Hartree  2433.25570  2804.73032  2622.81045   -33.15739  -326.32505  -332.69026
  E(xc)   -3991.37531 -3989.42516 -3990.61271     3.10362     1.38953    -0.82633
  Local    2615.44711  1834.58754  2154.62264    48.21913   688.86191   736.12183
  n-local -2669.54164 -2669.54164 -2669.54164     0.00000     0.00000     0.00000
  augment  1409.98327  1409.98327  1409.98327     0.00000     0.00000     0.00000
  Kinetic 10491.35213 10496.73517 10499.30672    -3.14519    -0.47155    -2.15250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.47511   -29.84065   -27.88220    -4.06210     4.11848    -3.64247
  in kB     -21.64824   -21.19755   -19.80635    -2.88555     2.92559    -2.58746
  external pressure =      -20.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.23 kB
  Total+kin.    -1.710      -4.042      -0.925      -2.912       1.321      -4.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70752975 eV

  energy  without entropy=    -1437.74003172  energy(sigma->0) =    -1437.71836374
 
 d Force =-0.5900008E-01[-0.189E+00, 0.707E-01]  d Energy =-0.5920260E-01 0.203E-03
 d Force = 0.7803023E+01[ 0.575E+01, 0.985E+01]  d Ewald  = 0.7803757E+01-0.735E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.707530  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.308842 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5200: real time    0.5738
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4639.64       4595.48

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5097: real time   15.7903


--------------------------------------- Iteration    173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0690
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7300: real time    3.7303
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8582: real time    3.8890

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5659555E-01  (-0.5676259E-02)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6276872 magnetization 

  free energy =  -0.143765089705E+04  energy without entropy=  -0.143767749501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6305: real time    3.6308
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7603: real time    3.7944

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1055596E-01  (-0.1128463E-01)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6237146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  1.9776  1.9776  1.7442  1.7442  1.4345  1.4345  1.2657  1.1723  1.1723  0.8270
  0.8270  0.9392  0.9392  0.8428  0.8428  0.6952  0.6952  0.4989  0.4989  0.5647
  0.5647  0.4385  0.4385  0.3728  0.3728  0.3139  0.3139  0.2939  0.3151  0.3151
  0.4036  0.4036  0.4384  0.4384  0.4527  0.4527  0.3925  0.4116

  free energy =  -0.143766145301E+04  energy without entropy=  -0.143768829384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0661
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4670: real time    3.4674
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5965: real time    3.6277

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4049868E-03  (-0.6161654E-03)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6238279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  1.9752  1.9752  1.7253  1.7253  1.5128  1.5128  1.2843  1.2843  1.1071  1.1071
  0.8887  0.8887  0.9393  0.9393  0.8473  0.6902  0.6902  0.5467  0.5467  0.5548
  0.5548  0.3787  0.3787  0.4527  0.4527  0.4302  0.4302  0.3016  0.3016  0.2940
  0.3066  0.3827  0.3827  0.4457  0.4220  0.4220  0.4003  0.4003  0.3618

  free energy =  -0.143766185799E+04  energy without entropy=  -0.143768845045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    173(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0680
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    2.6574: real time    2.6577
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.7204: real time    2.7536

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.6614430E-04  (-0.9746583E-04)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6238279 magnetization 

  free energy =  -0.143766179185E+04  energy without entropy=  -0.143768844918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.27970-16947.19832-17088.72561   -27.21168  -351.92188  -408.81762
  Hartree  2437.94719  2799.38030  2615.24286   -37.31997  -321.47420  -338.71316
  E(xc)   -3991.48348 -3989.56442 -3990.52807     2.95343     1.40606    -1.08769
  Local    2603.04395  1845.66066  2171.69495    60.56450   676.73290   748.45170
  n-local -2669.11338 -2669.11338 -2669.11338     0.00000     0.00000     0.00000
  augment  1410.07453  1410.07453  1410.07453     0.00000     0.00000     0.00000
  Kinetic 10490.90830 10497.05914 10499.13857    -3.27283    -0.43947    -2.75526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.53409   -29.33297   -27.84763    -4.28656     4.30342    -2.92203
  in kB     -21.69014   -20.83691   -19.78179    -3.04499     3.05697    -2.07569
  external pressure =      -20.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.11 kB
  Total+kin.    -1.622      -3.643      -1.059      -3.315       1.418      -4.360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.66179185 eV

  energy  without entropy=    -1437.68844918  energy(sigma->0) =    -1437.67067763
 
 d Force =-0.4590354E-01[-0.176E+00, 0.847E-01]  d Energy =-0.4573790E-01-0.166E-03
 d Force = 0.8139654E+01[ 0.605E+01, 0.102E+02]  d Ewald  = 0.8140597E+01-0.943E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.661792  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.263104 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5222: real time    0.5723
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4636.83       4591.69

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.8772: real time   16.1326


--------------------------------------- Iteration    174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0673
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.7212: real time    3.7215
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8520: real time    3.8799

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5000295E-01  (-0.6492283E-02)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6243487 magnetization 

  free energy =  -0.143761185504E+04  energy without entropy=  -0.143763210190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0701
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6105: real time    3.6109
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.7748

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1167600E-01  (-0.1263308E-01)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6218965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  1.9653  1.9653  1.8023  1.8023  1.4513  1.4513  1.2258  1.2258  1.2435  0.9696
  0.9696  0.9554  0.8191  0.5230  0.5230  0.7263  0.6194  0.6194  0.4204  0.4204
  0.4616  0.4616  0.5147  0.5147  0.4906  0.4906  0.2476  0.3354  0.3354  0.4488
  0.3021  0.3520  0.3520  0.3483  0.3483  0.3827

  free energy =  -0.143762353105E+04  energy without entropy=  -0.143764407611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0695
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4323: real time    3.4327
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5704: real time    3.5972

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4383551E-03  (-0.6831170E-03)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6219220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.0178  2.0178  1.8278  1.7176  1.7176  1.3890  1.3890  1.2924  1.2924  0.9713
  0.9282  0.9282  0.7609  0.7609  0.5028  0.5028  0.5868  0.5868  0.4782  0.4782
  0.5641  0.5641  0.2562  0.4639  0.4639  0.4238  0.4238  0.3389  0.3389  0.4723
  0.4723  0.3003  0.3319  0.3523  0.3523  0.4037  0.4037

  free energy =  -0.143762396940E+04  energy without entropy=  -0.143764449662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    174(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0692
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4054: real time    2.4057
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4774: real time    2.5029

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1889190E-04  (-0.8049059E-04)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6219220 magnetization 

  free energy =  -0.143762398829E+04  energy without entropy=  -0.143764438433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.84028-16953.29049-17099.36698   -35.70312  -345.08763  -412.24153
  Hartree  2443.42835  2794.02191  2606.50998   -41.73585  -316.42202  -343.51608
  E(xc)   -3991.56243 -3989.70739 -3990.44132     2.78838     1.43172    -1.33128
  Local    2588.84699  1856.75672  2190.57466    73.58086   664.93142   758.15344
  n-local -2668.70293 -2668.70293 -2668.70293     0.00000     0.00000     0.00000
  augment  1410.08262  1410.08262  1410.08262     0.00000     0.00000     0.00000
  Kinetic 10490.38279 10497.30223 10498.86305    -3.40114    -0.50676    -3.26537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.99638   -29.16881   -28.11239    -4.47086     4.34673    -2.20082
  in kB     -22.01853   -20.72031   -19.96987    -3.17591     3.08773    -1.56337
  external pressure =      -20.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.24 kB
  Total+kin.    -1.839      -3.474      -1.403      -3.687       1.429      -4.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.62398829 eV

  energy  without entropy=    -1437.64438433  energy(sigma->0) =    -1437.63078697
 
 d Force =-0.3773636E-01[-0.170E+00, 0.942E-01]  d Energy =-0.3780356E-01 0.672E-04
 d Force = 0.8292631E+01[ 0.617E+01, 0.104E+02]  d Ewald  = 0.8293759E+01-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0920: real time   14.5757


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.623988  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.225301 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5224: real time    0.5740
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4637.11       4590.84

    ORTHCH:  cpu time    0.2637: real time    0.2637
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6040: real time   30.2913


--------------------------------------- Iteration    175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0608
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7327: real time    3.7330
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8611: real time    3.8853

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4754679E-01  (-0.6978204E-02)
 number of electron     896.0000465 magnetization 
 augmentation part      199.6240147 magnetization 

  free energy =  -0.143757642262E+04  energy without entropy=  -0.143759079464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time   44.3703
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6358: real time    3.6361
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7627: real time   48.1006

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1165170E-01  (-0.1261115E-01)
 number of electron     896.0000465 magnetization 
 augmentation part      199.6223326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.3147  1.9778  1.7979  1.7533  1.7533  1.4394  1.4394  1.2186  1.2186  1.0863
  1.0863  0.7873  0.7873  0.8716  0.7899  0.7899  0.5232  0.5232  0.6515  0.6515
  0.4294  0.4294  0.4903  0.4903  0.2516  0.4896  0.4896  0.4440  0.4440  0.4629
  0.3476  0.3476  0.3114  0.3114  0.3067  0.3790  0.3790  0.4003  0.4003

  free energy =  -0.143758807432E+04  energy without entropy=  -0.143760215026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0643
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5035: real time    3.5038
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6343: real time    3.6634

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3959474E-03  (-0.7443129E-03)
 number of electron     896.0000466 magnetization 
 augmentation part      199.6221424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.3140  1.8713  1.8713  1.8036  1.7374  1.2759  1.2759  1.2079  0.8934  0.8934
  0.9333  0.9333  0.8775  0.8775  0.5397  0.5397  0.6739  0.6739  0.5230  0.5230
  0.4883  0.4883  0.4275  0.4275  0.3847  0.3847  0.2613  0.2974  0.2974  0.3514
  0.3514  0.4650  0.3889  0.3889  0.3792

  free energy =  -0.143758847026E+04  energy without entropy=  -0.143760279986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    175(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.5515: real time    2.5518
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.6154: real time    2.6439

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.1909040E-04  (-0.8825230E-04)
 number of electron     896.0000466 magnetization 
 augmentation part      199.6221424 magnetization 

  free energy =  -0.143758845117E+04  energy without entropy=  -0.143760278600E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.75153-16959.45383-17110.55211   -44.52001  -338.92042  -414.41529
  Hartree  2449.96183  2788.33475  2597.29153   -46.03090  -311.55022  -346.98431
  E(xc)   -3991.57905 -3989.82801 -3990.32619     2.60378     1.45629    -1.56293
  Local    2572.99178  1868.36575  2210.62354    86.70156   653.89482   765.10065
  n-local -2668.39125 -2668.39125 -2668.39125     0.00000     0.00000     0.00000
  augment  1410.14614  1410.14614  1410.14614     0.00000     0.00000     0.00000
  Kinetic 10489.91322 10497.55600 10498.59149    -3.48996    -0.65796    -3.68949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.34034   -28.90193   -28.24832    -4.73552     4.22252    -1.55136
  in kB     -22.26287   -20.53072   -20.06643    -3.36391     2.99950    -1.10202
  external pressure =      -20.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.29 kB
  Total+kin.    -1.993      -3.219      -1.652      -4.109       1.335      -3.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.58845117 eV

  energy  without entropy=    -1437.60278600  energy(sigma->0) =    -1437.59322945
 
 d Force =-0.3493127E-01[-0.168E+00, 0.980E-01]  d Energy =-0.3553712E-01 0.606E-03
 d Force = 0.8258542E+01[ 0.610E+01, 0.104E+02]  d Ewald  = 0.8259804E+01-0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0934


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.588451  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.189764 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5167: real time    0.5641
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4637.81       4592.11

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7969: real time   60.3259


--------------------------------------- Iteration    176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0604
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8049: real time    3.8052
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9317: real time    3.9554

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4972976E-01  (-0.5520868E-02)
 number of electron     896.0000299 magnetization 
 augmentation part      199.6269738 magnetization 

  free energy =  -0.143753874051E+04  energy without entropy=  -0.143754693603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6209: real time    3.6213
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7590: real time    3.7779

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1020624E-01  (-0.1099966E-01)
 number of electron     896.0000299 magnetization 
 augmentation part      199.6213082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.1762  2.1762  1.8674  1.8674  1.6684  1.2818  1.2818  1.1591  1.1591  1.1617
  0.9640  0.9640  0.8792  0.8792  0.5929  0.5929  0.6449  0.6449  0.5747  0.5747
  0.4910  0.4910  0.4747  0.4747  0.3834  0.3834  0.4916  0.2781  0.2781  0.2883
  0.3460  0.3460  0.4439  0.3979  0.3979  0.3650  0.3843

  free energy =  -0.143754894674E+04  energy without entropy=  -0.143755716479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0623
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5505: real time    3.5508
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6884: real time    3.7072

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3493004E-03  (-0.6476412E-03)
 number of electron     896.0000299 magnetization 
 augmentation part      199.6216965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.3626  2.0182  1.8572  1.8572  1.6976  1.3740  1.3740  1.2765  1.2765  0.9887
  0.9887  0.9793  0.7264  0.7264  0.8531  0.8531  0.5350  0.5350  0.6171  0.6171
  0.5140  0.5140  0.3701  0.3701  0.4815  0.4815  0.2775  0.2775  0.2845  0.4413
  0.4413  0.3542  0.3542  0.3620  0.3878  0.3878  0.4343  0.4404

  free energy =  -0.143754929604E+04  energy without entropy=  -0.143755766451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    176(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3127: real time    2.3129
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3829: real time    2.4019

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2393756E-04  (-0.6964772E-04)
 number of electron     896.0000299 magnetization 
 augmentation part      199.6216965 magnetization 

  free energy =  -0.143754931998E+04  energy without entropy=  -0.143755763288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.12530-16965.58001-17122.09196   -53.63382  -333.47975  -415.39951
  Hartree  2456.94220  2782.47879  2588.25021   -50.62839  -307.26786  -349.00525
  E(xc)   -3991.54883 -3989.93501 -3990.19385     2.40619     1.48433    -1.76677
  Local    2556.19719  1880.21108  2230.96107   100.39306   644.16560   769.27774
  n-local -2668.20985 -2668.20985 -2668.20985     0.00000     0.00000     0.00000
  augment  1410.22675  1410.22675  1410.22675     0.00000     0.00000     0.00000
  Kinetic 10489.51131 10497.77132 10498.33477    -3.54007    -0.87927    -4.06487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.63801   -28.66841   -28.35434    -5.00304     4.02305    -0.95867
  in kB     -22.47432   -20.36484   -20.14173    -3.55395     2.85781    -0.68100
  external pressure =      -20.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.33 kB
  Total+kin.    -2.134      -2.975      -1.876      -4.518       1.200      -3.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.54931998 eV

  energy  without entropy=    -1437.55763288  energy(sigma->0) =    -1437.55209095
 
 d Force =-0.3832075E-01[-0.173E+00, 0.967E-01]  d Energy =-0.3913119E-01 0.810E-03
 d Force = 0.8038205E+01[ 0.584E+01, 0.102E+02]  d Ewald  = 0.8039586E+01-0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.549320  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.150633 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5238: real time    0.5812
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4634.16       4591.83

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.7052: real time   15.9196


--------------------------------------- Iteration    177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0669
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7533: real time    3.7537
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8855: real time    3.9104

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6009526E-01  (-0.4752938E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6259888 magnetization 

  free energy =  -0.143748920078E+04  energy without entropy=  -0.143749202388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0731
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6504: real time    3.6508
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7896: real time    3.8186

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1083279E-01  (-0.1150044E-01)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6233715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.3482  1.9528  1.9528  1.9054  1.2993  1.2993  1.3592  1.3592  0.9002  0.9002
  0.9445  0.9445  0.9400  0.6786  0.6786  0.5220  0.5220  0.6355  0.6355  0.4942
  0.4942  0.3926  0.3926  0.2679  0.2679  0.4286  0.4286  0.3880  0.3880  0.3422
  0.3422  0.3425  0.4817  0.4482  0.4039

  free energy =  -0.143750003358E+04  energy without entropy=  -0.143750287122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0698
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4506: real time    3.4509
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5917: real time    3.6151

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4084955E-03  (-0.6311602E-03)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6228310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.3132  2.0039  2.0039  1.7875  1.7875  1.2993  1.2993  1.1640  0.8957  0.8957
  0.9113  0.9113  0.8664  0.8664  0.6930  0.6930  0.6486  0.5497  0.5497  0.4994
  0.4994  0.2434  0.2434  0.3880  0.3880  0.4110  0.4110  0.3298  0.3445  0.3445
  0.4170  0.4170  0.4887  0.4636  0.4264  0.3783

  free energy =  -0.143750044207E+04  energy without entropy=  -0.143750339647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    177(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0698
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3556: real time    2.3559
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4284: real time    2.4534

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2725094E-04  (-0.7220044E-04)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6228310 magnetization 

  free energy =  -0.143750046932E+04  energy without entropy=  -0.143750338038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.08002-16971.56125-17133.79830   -63.02071  -328.80190  -415.26244
  Hartree  2464.86961  2776.53928  2578.83160   -55.14412  -302.98789  -349.88840
  E(xc)   -3991.48108 -3990.04054 -3990.06562     2.19925     1.52461    -1.94396
  Local    2538.00959  1892.08639  2251.95691   114.21262   635.16087   771.01424
  n-local -2668.09664 -2668.09664 -2668.09664     0.00000     0.00000     0.00000
  augment  1410.28894  1410.28894  1410.28894     0.00000     0.00000     0.00000
  Kinetic 10489.16840 10497.94495 10498.09233    -3.52190    -1.17489    -4.38728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.95267   -28.47035   -28.42227    -5.27485     3.72081    -0.46784
  in kB     -22.69784   -20.22415   -20.18999    -3.74704     2.64311    -0.33233
  external pressure =      -21.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.37 kB
  Total+kin.    -2.307      -2.743      -2.071      -4.909       1.005      -3.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.50046932 eV

  energy  without entropy=    -1437.50338038  energy(sigma->0) =    -1437.50143968
 
 d Force =-0.4857258E-01[-0.185E+00, 0.881E-01]  d Energy =-0.4885066E-01 0.278E-03
 d Force = 0.7640652E+01[ 0.541E+01, 0.987E+01]  d Ewald  = 0.7642106E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.500469  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.101782 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5287: real time    0.5911
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4637.53       4589.58

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6513: real time   15.8931


--------------------------------------- Iteration    178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0685
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7714: real time    3.7717
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9027: real time    3.9296

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7335412E-01  (-0.3791416E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6258903 magnetization 

  free energy =  -0.143742708795E+04  energy without entropy=  -0.143742438498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0774
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6766: real time    3.6769
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8231: real time    3.8491

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9291411E-02  (-0.9957777E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6207974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.3215  2.0555  2.0555  1.8135  1.6482  1.3209  1.3209  0.9148  0.9148  1.0987
  1.0987  0.9971  0.9138  0.9138  0.6998  0.6998  0.5720  0.5720  0.5015  0.5015
  0.6418  0.2284  0.2564  0.2564  0.3724  0.3724  0.4389  0.4389  0.4943  0.4943
  0.4875  0.4079  0.4079  0.3461  0.3461  0.4161  0.3793  0.3793

  free energy =  -0.143743637936E+04  energy without entropy=  -0.143743385991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3305: real time    3.3308
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4621: real time    3.4958

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3415798E-03  (-0.5076234E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6221750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.3495  2.0571  2.0571  1.8206  1.6646  1.3503  1.3503  1.1561  0.9211  0.9211
  1.0337  1.0337  0.9142  0.9142  0.6245  0.6245  0.6989  0.6989  0.5481  0.5481
  0.6587  0.5001  0.5001  0.2298  0.2634  0.2634  0.4089  0.4089  0.5111  0.3817
  0.3817  0.4576  0.4210  0.4210  0.3331  0.3473  0.3473  0.3852  0.4137

  free energy =  -0.143743672094E+04  energy without entropy=  -0.143743421770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    178(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0681
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3168: real time    2.3171
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3812: real time    2.4134

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3480297E-04  (-0.5456562E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6221750 magnetization 

  free energy =  -0.143743675574E+04  energy without entropy=  -0.143743438167E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.73531-16977.29852-17145.48878   -72.65984  -324.89799  -414.07972
  Hartree  2473.05922  2770.55146  2569.54135   -59.59921  -299.14489  -349.51764
  E(xc)   -3991.37870 -3990.15201 -3989.94561     1.98789     1.56534    -2.09214
  Local    2519.18030  1903.75391  2272.76438   128.16372   627.28941   770.26991
  n-local -2668.13168 -2668.13168 -2668.13168     0.00000     0.00000     0.00000
  augment  1410.31303  1410.31303  1410.31303     0.00000     0.00000     0.00000
  Kinetic 10488.91696 10498.13214 10497.93515    -3.45971    -1.47622    -4.67250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.40767   -28.46316   -28.64365    -5.56715     3.33565    -0.09209
  in kB     -23.02106   -20.21904   -20.34725    -3.95467     2.36951    -0.06541
  external pressure =      -21.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.54 kB
  Total+kin.    -2.600      -2.633      -2.374      -5.289       0.763      -2.951


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.43675574 eV

  energy  without entropy=    -1437.43438167  energy(sigma->0) =    -1437.43596439
 
 d Force =-0.6351569E-01[-0.200E+00, 0.733E-01]  d Energy =-0.6371358E-01 0.198E-03
 d Force = 0.7081690E+01[ 0.482E+01, 0.934E+01]  d Ewald  = 0.7083171E+01-0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1723


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.436756  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.038068 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5292: real time    0.7746
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4640.06       4588.17

    ORTHCH:  cpu time    0.2614: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5294: real time   16.0316


--------------------------------------- Iteration    179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0685
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7540: real time    3.7543
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8832: real time    3.9138

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9262940E-01  (-0.4397098E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.6251753 magnetization 

  free energy =  -0.143734409154E+04  energy without entropy=  -0.143733628504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0858
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6853: real time    3.6856
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8140: real time    3.8665

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9269235E-02  (-0.9902131E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.6204796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.3617  2.0787  2.0787  1.6575  1.6575  1.3505  1.3505  1.0984  0.8343  0.8343
  0.9568  0.9568  0.8986  0.8986  0.7649  0.7649  0.5041  0.5041  0.5803  0.4468
  0.4468  0.2270  0.4758  0.4758  0.3748  0.3748  0.4278  0.4278  0.3096  0.3096
  0.3305  0.3305  0.3296  0.3845  0.3845  0.3916

  free energy =  -0.143735336078E+04  energy without entropy=  -0.143734553092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0694
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3386: real time    3.3389
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4665: real time    3.5042

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3913321E-03  (-0.5010443E-03)
 number of electron     895.9999610 magnetization 
 augmentation part      199.6219381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.3462  2.0819  2.0819  1.6843  1.6843  1.3518  1.3518  1.1834  0.8445  0.8445
  0.9377  0.9377  0.9145  0.9145  0.8091  0.7615  0.6021  0.6021  0.4795  0.4795
  0.5637  0.4711  0.4711  0.2282  0.3503  0.3503  0.4190  0.4190  0.3119  0.3119
  0.3284  0.3284  0.3665  0.3665  0.3748  0.4095  0.4012

  free energy =  -0.143735375211E+04  energy without entropy=  -0.143734582103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    179(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0673
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1171: real time    2.1173
       DOS:  cpu time    0.0019: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    2.1849: real time    2.2138

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3552683E-04  (-0.5184867E-04)
 number of electron     895.9999610 magnetization 
 augmentation part      199.6219381 magnetization 

  free energy =  -0.143735378764E+04  energy without entropy=  -0.143734577451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0673: real time    0.0674
    FORHAR:  cpu time    0.0421: real time    0.0425
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.21085-16982.70252-17156.99105   -82.52831  -321.75698  -411.93213
  Hartree  2481.99055  2764.71768  2560.12629   -64.02542  -295.62765  -347.73513
  E(xc)   -3991.24368 -3990.26631 -3989.83502     1.76989     1.60719    -2.21081
  Local    2499.43798  1915.05318  2293.60478   142.22288   620.46079   766.94095
  n-local -2668.27760 -2668.27760 -2668.27760     0.00000     0.00000     0.00000
  augment  1410.33224  1410.33224  1410.33224     0.00000     0.00000     0.00000
  Kinetic 10488.78740 10498.32399 10497.86375    -3.32568    -1.76693    -4.93182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.81543   -28.45083   -28.80807    -5.88664     2.91642     0.13107
  in kB     -23.31071   -20.21028   -20.46405    -4.18162     2.07170     0.09310
  external pressure =      -21.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.67 kB
  Total+kin.    -2.875      -2.506      -2.636      -5.660       0.508      -2.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.35378764 eV

  energy  without entropy=    -1437.34577451  energy(sigma->0) =    -1437.35111659
 
 d Force =-0.8234533E-01[-0.220E+00, 0.556E-01]  d Energy =-0.8296811E-01 0.623E-03
 d Force = 0.6380368E+01[ 0.409E+01, 0.867E+01]  d Ewald  = 0.6381855E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0925: real time    0.5125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.353788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.955100 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5490: real time    1.7924
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4639.92       4588.88

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3276: real time   17.2192


--------------------------------------- Iteration    180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0626
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7778: real time    3.7781
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9047: real time    3.9333

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1156876E+00  (-0.4939112E-02)
 number of electron     895.9999329 magnetization 
 augmentation part      199.6240781 magnetization 

  free energy =  -0.143723806450E+04  energy without entropy=  -0.143722399064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0822
    SETDIJ:  cpu time    0.0236: real time    0.0237
     EDDAV:  cpu time    3.6748: real time    3.6752
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8007: real time    3.8503

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9867864E-02  (-0.1047026E-01)
 number of electron     895.9999329 magnetization 
 augmentation part      199.6219157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.3336  2.0930  2.0930  1.7102  1.7102  1.3705  1.3705  1.0993  1.0993  1.0436
  0.8087  0.8087  0.9366  0.8162  0.8162  0.8342  0.8342  0.6482  0.6192  0.4805
  0.4805  0.4353  0.4353  0.2178  0.4869  0.4869  0.4504  0.4504  0.4622  0.3163
  0.3163  0.2939  0.3525  0.3525  0.3371  0.3559  0.3559  0.4091  0.3740

  free energy =  -0.143724793236E+04  energy without entropy=  -0.143723419122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0654
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3115: real time    3.3118
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4538: real time    3.4722

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4157645E-03  (-0.5295725E-03)
 number of electron     895.9999329 magnetization 
 augmentation part      199.6227871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.4172  2.0297  2.0297  1.6746  1.6746  1.2236  1.2236  1.0623  1.0623  0.9724
  0.9724  0.6932  0.6932  0.7087  0.6743  0.6743  0.6103  0.6103  0.4461  0.4461
  0.2240  0.2480  0.4228  0.4228  0.4706  0.4706  0.3816  0.3816  0.3613  0.3613
  0.4296  0.4296  0.3762  0.3762  0.3125

  free energy =  -0.143724834812E+04  energy without entropy=  -0.143723458249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    180(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0721
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.3101: real time    2.3104
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3900: real time    2.4108

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4402763E-04  (-0.6106614E-04)
 number of electron     895.9999329 magnetization 
 augmentation part      199.6227871 magnetization 

  free energy =  -0.143724839215E+04  energy without entropy=  -0.143723469595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0405: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.62263-16987.70009-17168.14561   -92.59993  -319.34919  -408.90304
  Hartree  2491.36831  2759.15480  2551.24542   -68.28086  -292.41391  -345.08668
  E(xc)   -3991.08109 -3990.39215 -3989.72980     1.55602     1.64955    -2.29459
  Local    2479.26653  1925.80948  2313.65391   156.25588   614.55648   761.68820
  n-local -2668.53567 -2668.53567 -2668.53567     0.00000     0.00000     0.00000
  augment  1410.34195  1410.34195  1410.34195     0.00000     0.00000     0.00000
  Kinetic 10488.76164 10498.54294 10497.84388    -3.15044    -2.01253    -5.17042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.13244   -28.41022   -28.95740    -6.21933     2.43040     0.23347
  in kB     -23.53590   -20.18143   -20.57013    -4.41795     1.72646     0.16585
  external pressure =      -21.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.78 kB
  Total+kin.    -3.100      -2.345      -2.889      -6.010       0.215      -2.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.24839215 eV

  energy  without entropy=    -1437.23469595  energy(sigma->0) =    -1437.24382675
 
 d Force =-0.1050199E+00[-0.244E+00, 0.335E-01]  d Energy =-0.1053955E+00 0.376E-03
 d Force = 0.5562116E+01[ 0.325E+01, 0.787E+01]  d Ewald  = 0.5563586E+01-0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.248392  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.849705 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5202: real time    0.5696
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4638.94       4589.58

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4794: real time   15.7349


--------------------------------------- Iteration    181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0629
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7125: real time    3.7129
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8399: real time    3.8654

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1394220E+00  (-0.4393066E-02)
 number of electron     895.9999195 magnetization 
 augmentation part      199.6264118 magnetization 

  free energy =  -0.143710892616E+04  energy without entropy=  -0.143708947802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6588: real time    3.6591
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8202

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9023603E-02  (-0.9610247E-02)
 number of electron     895.9999195 magnetization 
 augmentation part      199.6214962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.4217  2.0723  2.0723  1.7019  1.6546  1.2351  1.2351  1.1772  1.1772  0.9290
  0.9290  0.7011  0.7011  0.8355  0.8355  0.7280  0.6454  0.6454  0.4603  0.4603
  0.4774  0.4774  0.2322  0.4044  0.4044  0.4776  0.4776  0.2751  0.3913  0.3913
  0.3342  0.3342  0.3284  0.3284  0.4598  0.4060  0.4060

  free energy =  -0.143711794977E+04  energy without entropy=  -0.143709854642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0641
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3894: real time    3.3898
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5242: real time    3.5497

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3557114E-03  (-0.4756126E-03)
 number of electron     895.9999195 magnetization 
 augmentation part      199.6221625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.4221  2.0772  2.0772  1.6885  1.6575  1.2994  1.2994  1.2153  1.2153  0.9377
  0.9377  0.6883  0.6883  0.8282  0.8282  0.6816  0.6816  0.7301  0.4666  0.4666
  0.4981  0.4981  0.2346  0.4264  0.4264  0.2666  0.4806  0.4806  0.4441  0.4441
  0.3699  0.3699  0.3376  0.3376  0.3326  0.3326  0.4093  0.4093

  free energy =  -0.143711830548E+04  energy without entropy=  -0.143709883310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    181(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0639
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2293: real time    2.2295
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2928: real time    2.3212

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3191439E-04  (-0.4700247E-04)
 number of electron     895.9999195 magnetization 
 augmentation part      199.6221625 magnetization 

  free energy =  -0.143711833739E+04  energy without entropy=  -0.143709887250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.08318-16992.23736-17178.80514  -102.84411  -317.62466  -405.07987
  Hartree  2501.10337  2753.64060  2542.52002   -72.46548  -289.64396  -341.08489
  E(xc)   -3990.90392 -3990.53408 -3989.64208     1.35161     1.69384    -2.34419
  Local    2458.76937  1936.09589  2333.10835   170.38610   609.74060   754.08111
  n-local -2668.87975 -2668.87975 -2668.87975     0.00000     0.00000     0.00000
  augment  1410.32199  1410.32199  1410.32199     0.00000     0.00000     0.00000
  Kinetic 10488.86146 10498.80921 10497.91521    -2.96491    -2.20410    -5.40718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.44212   -28.41497   -29.09287    -6.53680     1.96173     0.16498
  in kB     -23.75588   -20.18481   -20.66636    -4.64347     1.39353     0.11720
  external pressure =      -21.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.89 kB
  Total+kin.    -3.332      -2.205      -3.134      -6.316      -0.057      -2.697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.11833739 eV

  energy  without entropy=    -1437.09887250  energy(sigma->0) =    -1437.11184910
 
 d Force =-0.1296793E+00[-0.268E+00, 0.847E-02]  d Energy =-0.1300548E+00 0.375E-03
 d Force = 0.4655740E+01[ 0.233E+01, 0.698E+01]  d Ewald  = 0.4657151E+01-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.118337  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.719650 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5140: real time    0.6575
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4634.02       4586.20

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3855: real time   15.7251


--------------------------------------- Iteration    182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0602
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7085: real time    3.7088
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8368: real time    3.8592

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1650159E+00  (-0.5057181E-02)
 number of electron     895.9999392 magnetization 
 augmentation part      199.6242071 magnetization 

  free energy =  -0.143695328959E+04  energy without entropy=  -0.143692874649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0644
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6902: real time    3.6905
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8495

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8948444E-02  (-0.9497370E-02)
 number of electron     895.9999392 magnetization 
 augmentation part      199.6227943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.3571  2.1121  2.1121  1.6910  1.6910  1.2197  1.2197  1.0935  1.0935  0.9503
  0.8319  0.8319  0.6468  0.6468  0.6732  0.6732  0.6897  0.4568  0.4568  0.5971
  0.4408  0.4408  0.4663  0.4663  0.2700  0.4822  0.4822  0.3020  0.3945  0.3945
  0.3404  0.3404  0.4063  0.3637  0.3793

  free energy =  -0.143696223804E+04  energy without entropy=  -0.143693772441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0683
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4057: real time    3.4062
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5460: real time    3.5693

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4036611E-03  (-0.5043520E-03)
 number of electron     895.9999392 magnetization 
 augmentation part      199.6232352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.3777  2.0501  2.0501  1.7310  1.6034  1.2242  1.2242  1.1885  1.1885  1.1116
  0.8424  0.8424  0.6470  0.6470  0.6751  0.6751  0.6211  0.6211  0.4639  0.4639
  0.6433  0.4797  0.4797  0.5212  0.4297  0.4297  0.2714  0.3268  0.3268  0.3219
  0.3620  0.3620  0.3946  0.3946  0.4088  0.4251

  free energy =  -0.143696264170E+04  energy without entropy=  -0.143693803510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    182(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0616
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2245: real time    2.2246
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2968: real time    2.3147

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9854048E-05  (-0.6027695E-04)
 number of electron     895.9999392 magnetization 
 augmentation part      199.6232352 magnetization 

  free energy =  -0.143696265155E+04  energy without entropy=  -0.143693804007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.69881-16996.28204-17188.83714  -113.22626  -316.52074  -400.55036
  Hartree  2511.33422  2748.45368  2534.14944   -76.42984  -287.15773  -336.05737
  E(xc)   -3990.70977 -3990.68622 -3989.56318     1.16029     1.73750    -2.35869
  Local    2438.00699  1945.69310  2351.67110   184.41316   605.75197   744.55575
  n-local -2669.31420 -2669.31420 -2669.31420     0.00000     0.00000     0.00000
  augment  1410.30417  1410.30417  1410.30417     0.00000     0.00000     0.00000
  Kinetic 10489.09253 10499.11570 10498.05998    -2.78409    -2.33989    -5.62410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.61633   -28.34729   -29.16131    -6.86674     1.47111    -0.03478
  in kB     -23.87964   -20.13673   -20.71497    -4.87784     1.04502    -0.02471
  external pressure =      -21.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.94 kB
  Total+kin.    -3.477      -2.002      -3.335      -6.597      -0.338      -2.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.96265155 eV

  energy  without entropy=    -1436.93804007  energy(sigma->0) =    -1436.95444773
 
 d Force =-0.1553014E+00[-0.293E+00,-0.172E-01]  d Energy =-0.1556858E+00 0.384E-03
 d Force = 0.3691504E+01[ 0.136E+01, 0.603E+01]  d Ewald  = 0.3692819E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.962652  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.563964 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5238: real time    0.5984
    FEWALD:  cpu time    0.0087: real time    0.0095

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4633.31       4589.16

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4636: real time   15.6913


--------------------------------------- Iteration    183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7030: real time    3.7033
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8308: real time    3.8570

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1915334E+00  (-0.5749986E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6267484 magnetization 

  free energy =  -0.143677110834E+04  energy without entropy=  -0.143674231225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6573: real time    3.6576
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7884: real time    3.8153

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8937230E-02  (-0.9586165E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6240549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.3925  2.1052  2.1052  1.6454  1.6454  1.4643  1.2836  1.2836  1.1866  1.1866
  0.8960  0.8960  0.6274  0.6274  0.7201  0.7201  0.6194  0.6194  0.4598  0.4598
  0.6113  0.6113  0.6097  0.4678  0.4678  0.4257  0.4257  0.2754  0.2754  0.3314
  0.3314  0.3308  0.3929  0.3929  0.4113  0.4113  0.3776  0.3776

  free energy =  -0.143678004557E+04  energy without entropy=  -0.143675121140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3990: real time    3.3993
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5317: real time    3.5597

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3717424E-03  (-0.5141495E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6241541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.4564  2.1367  2.1367  1.7004  1.7004  1.4492  1.2159  1.2159  1.2398  1.2398
  0.9132  0.9132  0.7556  0.7556  0.5775  0.5775  0.6650  0.6650  0.4574  0.4574
  0.6380  0.6380  0.6250  0.4615  0.4615  0.4024  0.4024  0.4879  0.2764  0.2764
  0.4156  0.4156  0.3544  0.3544  0.4024  0.4024  0.3812  0.3314  0.3456

  free energy =  -0.143678041732E+04  energy without entropy=  -0.143675179242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    183(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0640
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2397: real time    2.2400
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3029: real time    2.3319

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2695370E-04  (-0.5663497E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6241541 magnetization 

  free energy =  -0.143678044427E+04  energy without entropy=  -0.143675178571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0376
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.57103-16999.82148-17198.12671  -123.70841  -315.96176  -395.40165
  Hartree  2521.18154  2743.63315  2526.63647   -80.32263  -285.13608  -330.06894
  E(xc)   -3990.51668 -3990.86232 -3989.50261     0.98580     1.77503    -2.33711
  Local    2417.95484  1954.51286  2368.73208   198.49042   602.70385   733.26221
  n-local -2669.80127 -2669.80127 -2669.80127     0.00000     0.00000     0.00000
  augment  1410.26680  1410.26680  1410.26680     0.00000     0.00000     0.00000
  Kinetic 10489.43332 10499.47651 10498.24714    -2.62983    -2.40156    -5.84717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.68395   -28.22722   -29.17959    -7.18465     0.97948    -0.39266
  in kB     -23.92767   -20.05144   -20.72796    -5.10368     0.69578    -0.27893
  external pressure =      -21.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -2.94 kB
  Total+kin.    -3.552      -1.752      -3.505      -6.837      -0.616      -2.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.78044427 eV

  energy  without entropy=    -1436.75178571  energy(sigma->0) =    -1436.77089142
 
 d Force =-0.1817600E+00[-0.320E+00,-0.436E-01]  d Energy =-0.1822073E+00 0.447E-03
 d Force = 0.2699636E+01[ 0.362E+00, 0.504E+01]  d Ewald  = 0.2700891E+01-0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.780444  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.381757 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5250: real time    0.5993
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4633.59       4588.31

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4188: real time   15.6933


--------------------------------------- Iteration    184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7122: real time    3.7125
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8422: real time    3.8712

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2187486E+00  (-0.6769955E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.6258530 magnetization 

  free energy =  -0.143656166876E+04  energy without entropy=  -0.143653031726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0718
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6461: real time    3.6464
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8137

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9768978E-02  (-0.1040905E-01)
 number of electron     896.0000208 magnetization 
 augmentation part      199.6264445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3427  2.1694  2.1694  1.7760  1.5369  1.2565  1.2565  1.2775  1.0927  1.0927
  0.9720  0.8380  0.8380  0.5693  0.5693  0.7300  0.7300  0.5223  0.5223  0.4669
  0.4669  0.3908  0.3908  0.2641  0.4692  0.4692  0.4174  0.4174  0.2913  0.3011
  0.3589  0.3589  0.4523  0.3873  0.3873  0.3853

  free energy =  -0.143657143774E+04  energy without entropy=  -0.143653977212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0729
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4948: real time    3.4951
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6253: real time    3.6618

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3985946E-03  (-0.6056156E-03)
 number of electron     896.0000208 magnetization 
 augmentation part      199.6242654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.3314  2.1741  2.1741  1.8262  1.4940  1.3823  1.2529  1.2529  1.0977  1.0977
  1.0009  0.8846  0.8846  0.5263  0.5263  0.7045  0.7045  0.4787  0.4787  0.5478
  0.5478  0.4124  0.4124  0.4979  0.4979  0.2639  0.3679  0.3679  0.4269  0.4269
  0.2987  0.3843  0.3843  0.4324  0.3861  0.3519  0.3370

  free energy =  -0.143657183633E+04  energy without entropy=  -0.143654027176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    184(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0753
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    2.2705: real time    2.2708
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3471: real time    2.3754

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3914540E-04  (-0.6785200E-04)
 number of electron     896.0000208 magnetization 
 augmentation part      199.6242654 magnetization 

  free energy =  -0.143657187548E+04  energy without entropy=  -0.143654037218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0421: real time    0.0423
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.79454-17002.86330-17206.57341  -134.25169  -315.86159  -389.72154
  Hartree  2531.06665  2738.95998  2519.52454   -84.00916  -283.26223  -323.20815
  E(xc)   -3990.33168 -3991.06515 -3989.46486     0.83481     1.81000    -2.28440
  Local    2398.20765  1962.70488  2384.57158   212.46317   600.16095   720.39252
  n-local -2670.33662 -2670.33662 -2670.33662     0.00000     0.00000     0.00000
  augment  1410.19312  1410.19312  1410.19312     0.00000     0.00000     0.00000
  Kinetic 10489.90792 10499.90507 10498.51653    -2.52764    -2.40364    -6.03687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.71899   -28.13350   -29.20058    -7.49051     0.44348    -0.85844
  in kB     -23.95256   -19.98486   -20.74287    -5.32094     0.31503    -0.60980
  external pressure =      -21.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -2.93 kB
  Total+kin.    -3.606      -1.513      -3.681      -7.037      -0.923      -3.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.57187548 eV

  energy  without entropy=    -1436.54037218  energy(sigma->0) =    -1436.56137438
 
 d Force =-0.2082893E+00[-0.346E+00,-0.705E-01]  d Energy =-0.2085688E+00 0.280E-03
 d Force = 0.1711399E+01[-0.624E+00, 0.405E+01]  d Ewald  = 0.1712539E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.4163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.571875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.173188 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5409: real time    0.6300
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4634.72       4587.19

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5687: real time   17.9167


--------------------------------------- Iteration    185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0711
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7465: real time    3.7469
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8787: real time    3.9091

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2447869E+00  (-0.6598136E-02)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6287562 magnetization 

  free energy =  -0.143632704942E+04  energy without entropy=  -0.143629311289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0769
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    3.6691: real time    3.6694
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8022: real time    3.8428

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9612431E-02  (-0.1028603E-01)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6253859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.3498  2.1658  2.0856  2.0856  1.5210  1.2979  1.2979  1.2974  1.0996  1.0996
  0.9861  0.9861  0.9315  0.5127  0.5127  0.7507  0.6911  0.6911  0.5066  0.5066
  0.4417  0.4417  0.5332  0.5332  0.3826  0.3826  0.2730  0.2730  0.5116  0.4253
  0.4253  0.3025  0.3566  0.3566  0.4272  0.4272  0.3395  0.4137  0.4137

  free energy =  -0.143633666185E+04  energy without entropy=  -0.143630328532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0720
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3663: real time    3.3666
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4975: real time    3.5335

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4180183E-03  (-0.5521809E-03)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6258587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.3716  2.1467  2.1467  1.9918  1.4953  1.4953  1.1810  1.0302  1.0302  1.0233
  1.0233  0.9622  0.7312  0.7312  0.5281  0.5281  0.6790  0.5537  0.5537  0.4503
  0.4503  0.3684  0.3684  0.2776  0.3141  0.3141  0.2992  0.4496  0.4496  0.3465
  0.3748  0.4416  0.4416  0.4269  0.4269

  free energy =  -0.143633707987E+04  energy without entropy=  -0.143630348950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    185(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2270: real time    2.2272
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2915: real time    2.3251

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3426400E-04  (-0.6371063E-04)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6258587 magnetization 

  free energy =  -0.143633711413E+04  energy without entropy=  -0.143630362907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.45862-17005.43328-17214.09570  -144.81436  -316.12702  -383.59575
  Hartree  2541.00029  2734.64149  2513.31690   -87.50769  -281.79245  -315.41632
  E(xc)   -3990.15561 -3991.28930 -3989.44731     0.70722     1.84253    -2.19713
  Local    2378.94047  1970.16531  2398.66885   226.30586   598.34279   705.97474
  n-local -2670.89455 -2670.89455 -2670.89455     0.00000     0.00000     0.00000
  augment  1410.10027  1410.10027  1410.10027     0.00000     0.00000     0.00000
  Kinetic 10490.52575 10500.38691 10498.88522    -2.49822    -2.35523    -6.19380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.57347   -27.95461   -29.09779    -7.80718    -0.08937    -1.42826
  in kB     -23.84919   -19.85779   -20.66986    -5.54590    -0.06348    -1.01458
  external pressure =      -21.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.84 kB
  Total+kin.    -3.531      -1.210      -3.775      -7.213      -1.228      -3.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.33711413 eV

  energy  without entropy=    -1436.30362907  energy(sigma->0) =    -1436.32595244
 
 d Force =-0.2342285E+00[-0.372E+00,-0.968E-01]  d Energy =-0.2347613E+00 0.533E-03
 d Force = 0.7551094E+00[-0.157E+01, 0.308E+01]  d Ewald  = 0.7561886E+00-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.337114  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.938427 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5401: real time    0.6385
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4629.80       4585.78

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4371: real time   15.7819


--------------------------------------- Iteration    186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7291: real time    3.7294
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8600: real time    3.8904

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2690324E+00  (-0.5888246E-02)
 number of electron     896.0000524 magnetization 
 augmentation part      199.6292383 magnetization 

  free energy =  -0.143606804750E+04  energy without entropy=  -0.143603320179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0741
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6721: real time    3.6724
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8417

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8668631E-02  (-0.9288582E-02)
 number of electron     896.0000524 magnetization 
 augmentation part      199.6259343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.3522  2.1541  2.1541  2.0370  1.5082  1.5082  1.2005  1.0677  1.0677  1.0111
  1.0111  0.9135  0.9135  0.9512  0.6887  0.6101  0.6101  0.5291  0.5291  0.4646
  0.4646  0.2248  0.3790  0.3790  0.4827  0.4827  0.3701  0.3701  0.4297  0.4297
  0.2736  0.2890  0.3437  0.3437  0.4598  0.4027  0.4200

  free energy =  -0.143607671613E+04  energy without entropy=  -0.143604175436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    3.4895: real time    3.4899
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6309: real time    3.6545

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3999918E-03  (-0.5036585E-03)
 number of electron     896.0000524 magnetization 
 augmentation part      199.6280554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.3363  2.2002  2.2002  2.0776  1.5119  1.5119  1.1317  1.1317  1.2046  1.0181
  1.0181  0.8831  0.8831  0.9491  0.6765  0.6377  0.6377  0.5807  0.5807  0.5287
  0.5287  0.1922  0.4438  0.4438  0.3795  0.3795  0.4745  0.4745  0.4698  0.2773
  0.2841  0.4208  0.4208  0.3629  0.3629  0.3471  0.3471  0.3846

  free energy =  -0.143607711613E+04  energy without entropy=  -0.143604215805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    186(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2101: real time    2.2103
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2744: real time    2.3093

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1768910E-04  (-0.5216232E-04)
 number of electron     896.0000524 magnetization 
 augmentation part      199.6280554 magnetization 

  free energy =  -0.143607713382E+04  energy without entropy=  -0.143604222567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0646: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.64378-17007.56963-17220.62941  -155.35796  -316.65931  -377.10606
  Hartree  2551.23203  2730.80087  2507.34840   -90.86376  -280.58112  -307.07553
  E(xc)   -3989.99339 -3991.53285 -3989.45145     0.60138     1.86784    -2.08044
  Local    2359.95716  1976.80751  2411.64709   240.00330   597.01362   690.47829
  n-local -2671.49558 -2671.49558 -2671.49558     0.00000     0.00000     0.00000
  augment  1410.01148  1410.01148  1410.01148     0.00000     0.00000     0.00000
  Kinetic 10491.27778 10500.90277 10499.31572    -2.53175    -2.27153    -6.29121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.28577   -27.70691   -28.88524    -8.14879    -0.63051    -2.07496
  in kB     -23.64482   -19.68183   -20.51886    -5.78856    -0.44788    -1.47396
  external pressure =      -21.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.67 kB
  Total+kin.    -3.351      -0.855      -3.796      -7.379      -1.542      -3.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07713382 eV

  energy  without entropy=    -1436.04222567  energy(sigma->0) =    -1436.06549777
 
 d Force =-0.2592713E+00[-0.397E+00,-0.122E+00]  d Energy =-0.2599803E+00 0.709E-03
 d Force =-0.1450380E+00[-0.246E+01, 0.217E+01]  d Ewald  =-0.1440562E+00-0.982E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.077134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.678446 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5381: real time    0.6095
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4629.94       4582.69

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5476: real time   15.8245


--------------------------------------- Iteration    187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7166: real time    3.7169
       DOS:  cpu time    0.0020: real time    2.1643
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8476: real time    6.0390

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2926349E+00  (-0.5549693E-02)
 number of electron     896.0000469 magnetization 
 augmentation part      199.6329274 magnetization 

  free energy =  -0.143578448121E+04  energy without entropy=  -0.143574816189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.4190
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6548: real time    3.6551
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7814: real time    4.1679

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8021148E-02  (-0.8625912E-02)
 number of electron     896.0000469 magnetization 
 augmentation part      199.6299299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.2845  2.2845  1.9728  1.4239  1.4239  1.2958  1.2958  1.2852  0.9651  0.9651
  0.7526  0.7526  0.8126  0.8126  0.6664  0.6664  0.5386  0.5386  0.3572  0.3572
  0.5206  0.4690  0.4690  0.4578  0.4578  0.2837  0.2837  0.2899  0.3918  0.3918
  0.4468  0.4468  0.3343  0.3611  0.4337

  free energy =  -0.143579250235E+04  energy without entropy=  -0.143575618319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0725
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3464: real time    3.3467
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4767: real time    3.5136

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3622547E-03  (-0.4610602E-03)
 number of electron     896.0000469 magnetization 
 augmentation part      199.6313053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.2960  2.2960  1.9651  1.2742  1.2742  1.3880  1.3880  1.3374  1.0599  1.0599
  0.7906  0.7906  0.7965  0.7965  0.6683  0.6683  0.5392  0.5392  0.4820  0.4820
  0.4912  0.4912  0.3706  0.3706  0.3754  0.3754  0.2608  0.2608  0.5251  0.4402
  0.4402  0.3004  0.3415  0.3516  0.4344  0.4344

  free energy =  -0.143579286461E+04  energy without entropy=  -0.143575663205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    187(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0729
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.1978: real time    2.1981
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2716: real time    2.2998

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3347306E-04  (-0.5253840E-04)
 number of electron     896.0000469 magnetization 
 augmentation part      199.6313053 magnetization 

  free energy =  -0.143579289808E+04  energy without entropy=  -0.143575665486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.42308-17009.32027-17226.13183  -165.84602  -317.35758  -370.32995
  Hartree  2560.50564  2727.11099  2502.71556   -94.04282  -279.64367  -298.09523
  E(xc)   -3989.84943 -3991.78965 -3989.47271     0.51990     1.88189    -1.93729
  Local    2342.61599  1983.02898  2422.33929   253.48181   596.07676   673.87817
  n-local -2672.13988 -2672.13988 -2672.13988     0.00000     0.00000     0.00000
  augment  1409.94168  1409.94168  1409.94168     0.00000     0.00000     0.00000
  Kinetic 10492.20003 10501.45261 10499.83296    -2.62929    -2.13685    -6.31462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.78052   -27.34703   -28.54641    -8.51643    -1.17945    -2.79892
  in kB     -23.28591   -19.42619   -20.27818    -6.04972    -0.83783    -1.98824
  external pressure =      -21.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.39 kB
  Total+kin.    -3.011      -0.420      -3.733      -7.538      -1.867      -3.745


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79289808 eV

  energy  without entropy=    -1435.75665486  energy(sigma->0) =    -1435.78081701
 
 d Force =-0.2837026E+00[-0.421E+00,-0.146E+00]  d Energy =-0.2842357E+00 0.533E-03
 d Force =-0.9683204E+00[-0.327E+01, 0.133E+01]  d Ewald  =-0.9673734E+00-0.947E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.792898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.394211 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5225: real time    0.5928
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4629.52       4584.09

    ORTHCH:  cpu time    0.2554: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3214: real time   18.1183


--------------------------------------- Iteration    188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0660
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7040: real time    3.7044
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.8598

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3158450E+00  (-0.5765293E-02)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6366877 magnetization 

  free energy =  -0.143547701958E+04  energy without entropy=  -0.143543916084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.2202
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6837: real time    3.6840
       DOS:  cpu time    0.0017: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8222: real time    3.9995

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8280730E-02  (-0.8930340E-02)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6364261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.2592  2.2592  2.0643  1.5103  1.5103  1.3338  1.2904  1.2904  1.0634  1.0634
  0.8197  0.8197  0.8298  0.8298  0.7187  0.7187  0.6367  0.6367  0.5267  0.5267
  0.2303  0.3536  0.3536  0.4100  0.4100  0.4747  0.4747  0.5300  0.2969  0.2969
  0.3220  0.3220  0.4256  0.4256  0.4561  0.4561  0.3523  0.4042

  free energy =  -0.143548530031E+04  energy without entropy=  -0.143544726224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4145: real time    3.4149
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5534: real time    3.5772

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3399738E-03  (-0.4935173E-03)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6360401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2688  2.2688  2.0666  1.5301  1.5301  1.4817  1.2351  1.2351  1.0385  1.0385
  0.9577  0.9577  0.7623  0.7623  0.7924  0.7924  0.5571  0.5571  0.6596  0.5779
  0.5779  0.4762  0.4762  0.4843  0.4843  0.2431  0.3380  0.3380  0.3934  0.3934
  0.4994  0.3083  0.3083  0.4250  0.4250  0.4378  0.3007  0.3440  0.3440

  free energy =  -0.143548564029E+04  energy without entropy=  -0.143544786192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    188(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0713
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2094: real time    2.2097
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2728: real time    2.3085

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1548935E-04  (-0.5909010E-04)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6360401 magnetization 

  free energy =  -0.143548565578E+04  energy without entropy=  -0.143544782761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.86101-17010.74031-17230.57866  -176.24533  -318.12174  -363.33621
  Hartree  2569.77016  2723.66147  2498.67505   -97.11612  -278.97987  -288.58540
  E(xc)   -3989.72857 -3992.06255 -3989.52096     0.46147     1.89126    -1.77130
  Local    2326.05876  1988.77089  2431.50494   266.77990   595.49278   656.35041
  n-local -2672.83815 -2672.83815 -2672.83815     0.00000     0.00000     0.00000
  augment  1409.87568  1409.87568  1409.87568     0.00000     0.00000     0.00000
  Kinetic 10493.28548 10502.04444 10500.45240    -2.78394    -1.98458    -6.23177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.06912   -26.92001   -28.06119    -8.90402    -1.70216    -3.57428
  in kB     -22.78056   -19.12285   -19.93349    -6.32504    -1.20914    -2.53902
  external pressure =      -20.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.01 kB
  Total+kin.    -2.515       0.060      -3.572      -7.688      -2.181      -4.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.48565578 eV

  energy  without entropy=    -1435.44782761  energy(sigma->0) =    -1435.47304639
 
 d Force =-0.3071458E+00[-0.444E+00,-0.170E+00]  d Energy =-0.3072423E+00 0.965E-04
 d Force =-0.1695693E+01[-0.398E+01, 0.589E+00]  d Ewald  =-0.1694783E+01-0.909E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.485656  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.086968 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5257: real time    0.5961
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36877.50 KBytes
  max/ min on nodes  :       4628.95       4584.23

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4329: real time   15.8431


--------------------------------------- Iteration    189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7316: real time    3.7319
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8611: real time    3.8949

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3392208E+00  (-0.6500743E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6428096 magnetization 

  free energy =  -0.143514641949E+04  energy without entropy=  -0.143510711333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0698
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.6158: real time    3.6162
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7466: real time    3.7810

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9776262E-02  (-0.1043628E-01)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6380134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.3553  2.1830  1.8162  1.8162  1.4873  1.4873  1.1505  1.1505  1.1290  1.1290
  0.8593  0.8593  0.7758  0.7758  0.6371  0.6371  0.5989  0.5060  0.5060  0.5231
  0.5231  0.4801  0.4801  0.3608  0.3608  0.2823  0.2823  0.4079  0.4079  0.4343
  0.2820  0.3137  0.3137  0.3871  0.3537  0.3537

  free energy =  -0.143515619576E+04  energy without entropy=  -0.143511688100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4216: real time    3.4220
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5597: real time    3.5889

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3640881E-03  (-0.5718655E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6385457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2987  2.2798  1.7817  1.7817  1.5414  1.5414  1.2185  1.2185  1.1166  1.1166
  0.9073  0.9073  0.7480  0.7480  0.6852  0.6852  0.4583  0.4583  0.5694  0.5694
  0.5174  0.5174  0.3818  0.3818  0.4869  0.4869  0.2916  0.2916  0.3965  0.3965
  0.2920  0.3072  0.3072  0.4072  0.4072  0.3721  0.3561

  free energy =  -0.143515655984E+04  energy without entropy=  -0.143511727900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    189(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0704
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.3182: real time    2.3184
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3833: real time    2.4172

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3675529E-04  (-0.6953575E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6385457 magnetization 

  free energy =  -0.143515659660E+04  energy without entropy=  -0.143511728568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0422
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.01161-17011.88751-17233.96974  -186.52622  -318.85421  -356.18330
  Hartree  2578.29125  2720.29144  2495.28905  -100.09308  -278.29456  -278.58458
  E(xc)   -3989.66111 -3992.38298 -3989.63274     0.43184     1.89277    -1.58676
  Local    2310.86683  1994.04810  2438.91461   279.93545   594.79396   637.99262
  n-local -2673.49025 -2673.49025 -2673.49025     0.00000     0.00000     0.00000
  augment  1409.73171  1409.73171  1409.73171     0.00000     0.00000     0.00000
  Kinetic 10494.47204 10502.66620 10501.12364    -2.99616    -1.78080    -6.03010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.43262   -26.65477   -27.66520    -9.24817    -2.24284    -4.39212
  in kB     -22.32842   -18.93444   -19.65220    -6.56951    -1.59322    -3.11998
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -1.71 kB
  Total+kin.    -2.062       0.420      -3.479      -7.788      -2.518      -4.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.15659660 eV

  energy  without entropy=    -1435.11728568  energy(sigma->0) =    -1435.14349296
 
 d Force =-0.3290011E+00[-0.466E+00,-0.192E+00]  d Energy =-0.3290592E+00 0.581E-04
 d Force =-0.2312324E+01[-0.458E+01,-0.466E-01]  d Ewald  =-0.2311404E+01-0.919E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.156597  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.757909 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5288: real time    0.6468
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4630.08       4582.83

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5034: real time   15.8299


--------------------------------------- Iteration    190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0674
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7561: real time    3.7564
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8853: real time    3.9127

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3613155E+00  (-0.7267842E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6423964 magnetization 

  free energy =  -0.143479524434E+04  energy without entropy=  -0.143475440961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0712
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6454: real time    3.6458
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7778: real time    3.8128

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1083704E-01  (-0.1161297E-01)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6468141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.3331  2.1757  1.8877  1.8877  1.5456  1.5456  1.2846  1.2846  1.1068  1.1068
  1.0633  1.0633  0.8002  0.8002  0.6362  0.6362  0.7093  0.7093  0.5262  0.5262
  0.5384  0.5384  0.4972  0.4972  0.3621  0.3621  0.4152  0.4152  0.2932  0.2932
  0.4831  0.2786  0.2786  0.3048  0.3048  0.3916  0.3916  0.4037  0.3914

  free energy =  -0.143480608138E+04  energy without entropy=  -0.143476520007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0743
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4202: real time    3.4205
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5512: real time    3.5893

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4654560E-03  (-0.6326164E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6442907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.2234  2.2234  1.7637  1.7637  1.4065  1.4065  1.2253  1.2253  0.9675  0.9675
  0.8498  0.6782  0.6782  0.7297  0.7297  0.6472  0.6472  0.4742  0.4742  0.5085
  0.5085  0.3297  0.3297  0.2577  0.2785  0.2785  0.4805  0.4805  0.4314  0.4314
  0.4207  0.4207  0.3881  0.3881  0.3430

  free energy =  -0.143480654683E+04  energy without entropy=  -0.143476573144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    190(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0694
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2605: real time    2.2608
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3256: real time    2.3584

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3499619E-04  (-0.7118091E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6442907 magnetization 

  free energy =  -0.143480658183E+04  energy without entropy=  -0.143476579634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.2106: real time    0.2106
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.91686-17012.81875-17236.32516  -196.66240  -319.46151  -348.91683
  Hartree  2586.29921  2717.66223  2492.37089  -102.66792  -277.83836  -268.17805
  E(xc)   -3989.61439 -3992.70848 -3989.76442     0.42276     1.88357    -1.38613
  Local    2297.05390  1998.44570  2444.92976   292.53182   594.22371   618.95804
  n-local -2674.18489 -2674.18489 -2674.18489     0.00000     0.00000     0.00000
  augment  1409.61857  1409.61857  1409.61857     0.00000     0.00000     0.00000
  Kinetic 10495.84515 10503.42373 10501.92350    -3.25330    -1.54721    -5.68994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.53079   -26.19337   -27.06322    -9.62904    -2.73979    -5.21292
  in kB     -21.68779   -18.60667   -19.22458    -6.84006    -1.94623    -3.70304
  external pressure =      -19.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -1.25 kB
  Total+kin.    -1.407       0.911      -3.244      -7.899      -2.834      -4.578


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.80658183 eV

  energy  without entropy=    -1434.76579634  energy(sigma->0) =    -1434.79298667
 
 d Force =-0.3496183E+00[-0.487E+00,-0.212E+00]  d Energy =-0.3500148E+00 0.396E-03
 d Force =-0.2809124E+01[-0.505E+01,-0.563E+00]  d Ewald  =-0.2808210E+01-0.914E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.806582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.407894 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5346: real time    0.5955
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36881.44 KBytes
  max/ min on nodes  :       4627.97       4585.50

    ORTHCH:  cpu time    0.2538: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5182: real time   15.7807


--------------------------------------- Iteration    191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0683
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7713: real time    3.7716
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9024: real time    3.9298

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3789410E+00  (-0.5501387E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6550457 magnetization 

  free energy =  -0.143442760582E+04  energy without entropy=  -0.143438535697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0722
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6641: real time    3.6645
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8322

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9133049E-02  (-0.9829123E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6526549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.2522  2.2522  1.7641  1.7641  1.4200  1.4200  1.2139  1.2139  1.0636  1.0023
  1.0023  0.8040  0.8040  0.7523  0.7523  0.6035  0.6035  0.5592  0.5592  0.5583
  0.4576  0.4576  0.4190  0.4190  0.2588  0.2588  0.2807  0.3125  0.3125  0.4505
  0.4505  0.4496  0.4496  0.3863  0.3863  0.3283  0.3675

  free energy =  -0.143443673887E+04  energy without entropy=  -0.143439462212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0702
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4062: real time    3.4066
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5386: real time    3.5725

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3721384E-03  (-0.5600783E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6529519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.2628  2.2628  1.7506  1.7506  1.5657  1.4075  1.2091  1.2091  1.0498  0.9935
  0.9935  0.8071  0.8071  0.5909  0.5909  0.7513  0.7513  0.7001  0.7001  0.4809
  0.4809  0.4561  0.4561  0.2914  0.2914  0.2638  0.2754  0.2754  0.3902  0.3902
  0.4462  0.4462  0.4566  0.4566  0.3949  0.3949  0.3302  0.3888

  free energy =  -0.143443711100E+04  energy without entropy=  -0.143439495926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    191(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0661
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2033: real time    2.2037
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2754: real time    2.2979

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3526753E-04  (-0.6088866E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6529519 magnetization 

  free energy =  -0.143443714627E+04  energy without entropy=  -0.143439492595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.61003-17013.58440-17237.68655  -206.62646  -319.85424  -341.56960
  Hartree  2593.83826  2715.22140  2490.50704  -105.30496  -277.50956  -257.62967
  E(xc)   -3989.60244 -3993.05086 -3989.92567     0.43470     1.86687    -1.16567
  Local    2284.65729  2002.55499  2449.05170   304.99677   593.61062   599.58520
  n-local -2674.92616 -2674.92616 -2674.92616     0.00000     0.00000     0.00000
  augment  1409.53929  1409.53929  1409.53929     0.00000     0.00000     0.00000
  Kinetic 10497.32779 10504.26627 10502.72744    -3.52963    -1.28736    -5.26577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.40747   -25.61095   -26.34438   -10.02958    -3.17368    -6.04551
  in kB     -20.88984   -18.19295   -18.71394    -7.12460    -2.25445    -4.29448
  external pressure =      -19.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -0.68 kB
  Total+kin.    -0.581       1.478      -2.929      -8.013      -3.119      -4.844


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43714627 eV

  energy  without entropy=    -1434.39492595  energy(sigma->0) =    -1434.42307283
 
 d Force =-0.3689893E+00[-0.507E+00,-0.231E+00]  d Energy =-0.3694356E+00 0.446E-03
 d Force =-0.3181153E+01[-0.541E+01,-0.955E+00]  d Ewald  =-0.3180224E+01-0.929E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.437146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.038459 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5334: real time    0.5948
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4626.98       4582.55

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4835: real time   15.7329


--------------------------------------- Iteration    192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0717
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7447: real time    3.7450
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8761: real time    3.9075

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3951982E+00  (-0.4324104E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6639470 magnetization 

  free energy =  -0.143404191280E+04  energy without entropy=  -0.143399841698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0737
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6902: real time    3.6905
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8588

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7526786E-02  (-0.8128331E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6615136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.2737  2.1996  2.1996  1.5779  1.5779  1.1805  1.1805  1.1493  1.1493  0.9075
  0.9075  0.7507  0.7507  0.6592  0.6592  0.4835  0.4835  0.5173  0.5173  0.3616
  0.3616  0.5104  0.2726  0.2726  0.3321  0.3321  0.3568  0.3568  0.4168  0.4168
  0.4357  0.4357  0.4384  0.3789  0.3789

  free energy =  -0.143404943958E+04  energy without entropy=  -0.143400612430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0641
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.4142: real time    3.4144
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5554: real time    3.5748

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3276639E-03  (-0.4429528E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6618452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2620  2.2429  2.2429  1.6761  1.4225  1.1733  1.1733  1.1583  1.1583  0.9905
  0.8790  0.8790  0.7404  0.7404  0.6856  0.5747  0.5747  0.4827  0.4827  0.5066
  0.5066  0.3610  0.3610  0.2762  0.2762  0.3314  0.3314  0.3385  0.3385  0.4114
  0.4114  0.4333  0.4333  0.4284  0.3857  0.3857

  free energy =  -0.143404976725E+04  energy without entropy=  -0.143400641874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    192(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0630
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2091: real time    2.2093
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2807: real time    2.2999

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3777602E-04  (-0.5189755E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6618452 magnetization 

  free energy =  -0.143404980502E+04  energy without entropy=  -0.143400641695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.11246-17014.23081-17238.11343  -216.39246  -319.95171  -334.15642
  Hartree  2600.26077  2713.00758  2488.92887  -107.82047  -277.15230  -246.80044
  E(xc)   -3989.63188 -3993.41282 -3990.12318     0.46718     1.84429    -0.92933
  Local    2274.18065  2006.25344  2451.96434   317.13954   592.73229   579.78394
  n-local -2675.68374 -2675.68374 -2675.68374     0.00000     0.00000     0.00000
  augment  1409.46446  1409.46446  1409.46446     0.00000     0.00000     0.00000
  Kinetic 10498.93921 10505.25817 10503.57631    -3.83027    -1.00816    -4.76193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.21447   -24.97521   -25.61786   -10.43648    -3.53560    -6.86418
  in kB     -20.04238   -17.74135   -18.19786    -7.41364    -2.51154    -4.87603
  external pressure =      -18.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -0.08 kB
  Total+kin.     0.311       2.070      -2.610      -8.125      -3.364      -5.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.04980502 eV

  energy  without entropy=    -1434.00641695  energy(sigma->0) =    -1434.03534233
 
 d Force =-0.3868993E+00[-0.525E+00,-0.249E+00]  d Energy =-0.3873412E+00 0.442E-03
 d Force =-0.3425207E+01[-0.563E+01,-0.122E+01]  d Ewald  =-0.3424288E+01-0.919E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.049805  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.651118 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5317: real time    0.5964
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36877.50 KBytes
  max/ min on nodes  :       4627.69       4579.73

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4842: real time   15.7267


--------------------------------------- Iteration    193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0662
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6552: real time    3.6557
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7875: real time    3.8162

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4093956E+00  (-0.3443346E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.6732730 magnetization 

  free energy =  -0.143364037164E+04  energy without entropy=  -0.143359547409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0662
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6425: real time    3.6429
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7813: real time    3.8052

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5981966E-02  (-0.6562008E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.6717830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.2930  2.2930  2.2588  1.7115  1.4902  1.2531  1.2531  1.1100  1.1100  1.0453
  1.0453  0.7422  0.7422  0.7899  0.7899  0.6214  0.6214  0.4862  0.4862  0.4952
  0.4952  0.3368  0.3368  0.4973  0.4973  0.2755  0.2755  0.3242  0.3242  0.4242
  0.4242  0.3926  0.3926  0.4218  0.4218  0.3608  0.3608  0.3687

  free energy =  -0.143364635360E+04  energy without entropy=  -0.143360139696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3381: real time    3.3385
       DOS:  cpu time    0.0020: real time    0.0098
    CHARGE:  cpu time    0.0554: real time    0.0985
    MIXING:  cpu time    0.0075: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time    3.4649: real time    3.5751

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2685900E-03  (-0.3575380E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.6726684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.2833  2.2833  2.2687  1.7044  1.5163  1.2586  1.2586  1.1401  1.1401  1.0756
  1.0756  0.7237  0.7237  0.7395  0.7395  0.7884  0.7884  0.4686  0.4686  0.5140
  0.5140  0.4521  0.4521  0.3456  0.3456  0.2738  0.2738  0.3272  0.3272  0.4965
  0.4356  0.4356  0.3577  0.3577  0.3730  0.4208  0.4208  0.4017  0.4017

  free energy =  -0.143364662219E+04  energy without entropy=  -0.143360172991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    193(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.5916
    SETDIJ:  cpu time    0.0241: real time    0.0267
     EDDAV:  cpu time    2.0767: real time    2.0794
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1367: real time    2.6731

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2459298E-04  (-0.3775487E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.6726684 magnetization 

  free energy =  -0.143364664678E+04  energy without entropy=  -0.143360172156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2040: real time    0.2041
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0432: real time    0.0433
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.43860-17014.79939-17237.68157  -225.92999  -319.68221  -326.67411
  Hartree  2606.27035  2710.63453  2488.17862  -110.18805  -276.79789  -236.01484
  E(xc)   -3989.70259 -3993.79427 -3990.35408     0.51643     1.80881    -0.68231
  Local    2265.02190  2010.10277  2453.32069   328.89447   591.53638   559.90188
  n-local -2676.45100 -2676.45100 -2676.45100     0.00000     0.00000     0.00000
  augment  1409.40021  1409.40021  1409.40021     0.00000     0.00000     0.00000
  Kinetic 10500.61841 10506.36936 10504.42054    -4.13468    -0.70588    -4.21182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.91280   -24.16927   -24.79806   -10.84181    -3.84078    -7.68121
  in kB     -19.11773   -17.16884   -17.61551    -7.70157    -2.72833    -5.45641
  external pressure =      -17.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      0.61 kB
  Total+kin.     1.296       2.768      -2.224      -8.233      -3.582      -5.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.64664678 eV

  energy  without entropy=    -1433.60172156  energy(sigma->0) =    -1433.63167171
 
 d Force =-0.4029964E+00[-0.541E+00,-0.265E+00]  d Energy =-0.4031582E+00 0.162E-03
 d Force =-0.3538647E+01[-0.573E+01,-0.135E+01]  d Ewald  =-0.3537725E+01-0.922E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.646647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.247959 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5363: real time    0.6029
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4627.41       4577.48

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.1366: real time   15.9812


--------------------------------------- Iteration    194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0634
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7077: real time    3.7080
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.8614

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4225551E+00  (-0.3721292E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6855434 magnetization 

  free energy =  -0.143322406714E+04  energy without entropy=  -0.143317693692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6434: real time    3.6437
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7733: real time    3.8079

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6392832E-02  (-0.6970982E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6837224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.4058  2.1994  2.1994  1.7343  1.4956  1.2486  1.2486  1.1787  1.1787  0.9446
  0.9446  0.8087  0.8087  0.8133  0.5805  0.5805  0.6219  0.1947  0.5083  0.5083
  0.5326  0.4671  0.4671  0.3517  0.3517  0.3080  0.3080  0.3950  0.3950  0.3342
  0.3342  0.4324  0.4324  0.3640  0.3640  0.4007

  free energy =  -0.143323045997E+04  energy without entropy=  -0.143318354734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0704
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3207: real time    3.3210
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4500: real time    3.4855

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2952029E-03  (-0.3660910E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6841688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.4093  2.2020  2.2020  1.7737  1.4781  1.2681  1.2681  1.2169  1.2169  0.9295
  0.9295  0.8088  0.8088  0.8117  0.5849  0.5849  0.6415  0.5819  0.5819  0.2104
  0.3753  0.3753  0.4461  0.4461  0.4733  0.4733  0.3451  0.3451  0.3369  0.3369
  0.4063  0.4063  0.3376  0.3376  0.3542  0.4214  0.4214

  free energy =  -0.143323075518E+04  energy without entropy=  -0.143318369618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    194(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1491: real time    2.1493
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2130: real time    2.2448

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2772062E-04  (-0.3932009E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6841688 magnetization 

  free energy =  -0.143323078290E+04  energy without entropy=  -0.143318375367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.59145-17015.32320-17236.48072  -235.20283  -318.98342  -319.10208
  Hartree  2611.32980  2708.51971  2487.95733  -112.58214  -276.30817  -225.11964
  E(xc)   -3989.81855 -3994.19817 -3990.61993     0.57784     1.76613    -0.42289
  Local    2257.66285  2013.60727  2453.45553   340.37437   589.84804   539.83761
  n-local -2677.25333 -2677.25333 -2677.25333     0.00000     0.00000     0.00000
  augment  1409.33503  1409.33503  1409.33503     0.00000     0.00000     0.00000
  Kinetic 10502.38798 10507.62238 10505.25782    -4.42539    -0.41278    -3.66111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.57916   -23.32179   -23.97976   -11.25814    -4.09019    -8.46812
  in kB     -18.17037   -16.56683   -17.03422    -7.99731    -2.90550    -6.01540
  external pressure =      -17.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      1.32 kB
  Total+kin.     2.320       3.477      -1.837      -8.351      -3.771      -5.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.23078290 eV

  energy  without entropy=    -1433.18375367  energy(sigma->0) =    -1433.21510649
 
 d Force =-0.4157281E+00[-0.554E+00,-0.278E+00]  d Energy =-0.4158639E+00 0.136E-03
 d Force =-0.3524684E+01[-0.569E+01,-0.135E+01]  d Ewald  =-0.3523822E+01-0.862E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.230783  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.832095 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5309: real time    0.6032
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4625.86       4574.11

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2389: real time   15.5126


--------------------------------------- Iteration    195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0685
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6833: real time    3.6836
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8409

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4318425E+00  (-0.4461435E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6979355 magnetization 

  free energy =  -0.143279891267E+04  energy without entropy=  -0.143274855222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6602: real time    3.6607
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7914: real time    3.8246

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7296456E-02  (-0.7861772E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6967733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.3871  2.2832  2.2007  1.8897  1.4760  1.3434  1.3434  1.2003  1.2003  0.9762
  0.9762  0.8080  0.8080  0.8762  0.8762  0.7795  0.5877  0.5877  0.6053  0.4599
  0.4599  0.5192  0.5192  0.3572  0.3572  0.2476  0.4762  0.4762  0.3702  0.3702
  0.3329  0.3329  0.3253  0.3253  0.4197  0.4197  0.4141  0.3587  0.3791

  free energy =  -0.143280620913E+04  energy without entropy=  -0.143275589091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0677
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.4103: real time    3.4106
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5504: real time    3.5748

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3333602E-03  (-0.4166396E-03)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6974065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.3711  2.1605  1.8990  1.8990  1.3830  1.3145  1.3145  1.0596  1.0596  0.9611
  0.9611  0.8031  0.8031  0.6477  0.6477  0.6601  0.6298  0.4579  0.4579  0.5170
  0.5170  0.3340  0.3340  0.2557  0.3985  0.3985  0.3221  0.3221  0.3947  0.3947
  0.3451  0.4428  0.4428  0.3986  0.4264

  free energy =  -0.143280654249E+04  energy without entropy=  -0.143275637339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    195(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0690
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2528: real time    2.2532
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3255: real time    2.3501

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3083677E-04  (-0.4953072E-04)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6974065 magnetization 

  free energy =  -0.143280657332E+04  energy without entropy=  -0.143275636169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.56630-17015.83241-17234.61030  -244.16677  -317.80316  -311.40151
  Hartree  2615.58604  2706.63156  2488.12893  -114.91701  -275.62118  -214.26718
  E(xc)   -3989.97709 -3994.61904 -3990.92064     0.65172     1.71977    -0.15600
  Local    2251.99302  2016.89335  2452.61736   351.45994   587.55314   519.74293
  n-local -2678.07710 -2678.07710 -2678.07710     0.00000     0.00000     0.00000
  augment  1409.27849  1409.27849  1409.27849     0.00000     0.00000     0.00000
  Kinetic 10504.24118 10509.02891 10506.12121    -4.69349    -0.14597    -3.13901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.15324   -22.32771   -23.09353   -11.66561    -4.29740    -9.22077
  in kB     -17.15746   -15.86067   -16.40468    -8.28676    -3.05269    -6.55005
  external pressure =      -16.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      2.10 kB
  Total+kin.     3.427       4.269      -1.395      -8.470      -3.940      -5.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.80657332 eV

  energy  without entropy=    -1432.75636169  energy(sigma->0) =    -1432.78983611
 
 d Force =-0.4240571E+00[-0.561E+00,-0.287E+00]  d Energy =-0.4242096E+00 0.153E-03
 d Force =-0.3387372E+01[-0.554E+01,-0.123E+01]  d Ewald  =-0.3386548E+01-0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.806573  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.407886 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5193: real time    0.5735
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4625.16       4573.83

    ORTHCH:  cpu time    0.2660: real time    0.2660
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4326: real time   15.6706


--------------------------------------- Iteration    196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0665
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8412: real time    3.8689

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4347779E+00  (-0.4093143E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7123731 magnetization 

  free energy =  -0.143237176461E+04  energy without entropy=  -0.143231721316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0706
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6723: real time    3.6726
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8027: real time    3.8376

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6887902E-02  (-0.7483922E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7112115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2976  2.2702  1.8770  1.8770  1.4476  1.4476  1.1818  1.1818  1.1553  1.1553
  0.9332  0.8270  0.8270  0.6523  0.6523  0.6977  0.6018  0.6018  0.6502  0.4274
  0.4274  0.2644  0.2644  0.3544  0.3544  0.4237  0.4237  0.4907  0.4907  0.3194
  0.3194  0.4393  0.4393  0.3376  0.4492  0.4050  0.3875

  free energy =  -0.143237865251E+04  energy without entropy=  -0.143232408363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0708
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.2894: real time    3.2897
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4278: real time    3.4566

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2812064E-03  (-0.3944811E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7119038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.3004  2.3004  1.8281  1.8281  1.4658  1.4658  1.2509  1.2509  1.1382  1.1382
  0.9245  0.8208  0.8208  0.7083  0.7083  0.6449  0.6449  0.6889  0.6531  0.5070
  0.5070  0.4175  0.4175  0.2646  0.2646  0.3307  0.3307  0.4202  0.4202  0.4367
  0.4367  0.3113  0.3516  0.3516  0.3521  0.4488  0.4330  0.3928

  free energy =  -0.143237893372E+04  energy without entropy=  -0.143232446995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    196(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0715
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.1705: real time    2.1708
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2467: real time    2.2710

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2331551E-04  (-0.4381503E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7119038 magnetization 

  free energy =  -0.143237895704E+04  energy without entropy=  -0.143232445354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5675: real time    0.5679
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.34929-17016.35073-17232.17447  -252.76620  -316.09947  -303.51869
  Hartree  2618.93912  2704.84269  2488.82945  -117.28813  -274.86004  -203.55520
  E(xc)   -3990.18264 -3995.05106 -3991.25581     0.73232     1.66833     0.11231
  Local    2248.00950  2020.05363  2450.69316   362.19972   584.76426   499.70171
  n-local -2678.92798 -2678.92798 -2678.92798     0.00000     0.00000     0.00000
  augment  1409.22766  1409.22766  1409.22766     0.00000     0.00000     0.00000
  Kinetic 10506.20345 10510.53976 10507.01512    -4.91984     0.07397    -2.68070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.71167   -21.29753   -22.22436   -12.04213    -4.45295    -9.94057
  in kB     -16.13342   -15.12887   -15.78726    -8.55422    -3.16319    -7.06136
  external pressure =      -15.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      2.89 kB
  Total+kin.     4.562       5.065      -0.955      -8.578      -4.080      -6.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.37895704 eV

  energy  without entropy=    -1432.32445354  energy(sigma->0) =    -1432.36078921
 
 d Force =-0.4274643E+00[-0.564E+00,-0.291E+00]  d Energy =-0.4276163E+00 0.152E-03
 d Force =-0.3135309E+01[-0.527E+01,-0.996E+00]  d Ewald  =-0.3134566E+01-0.743E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.378957  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.980270 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5328: real time    0.5894
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4625.86       4574.67

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.2790: real time   15.5307


--------------------------------------- Iteration    197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0661
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7541: real time    3.7545
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8827: real time    3.9106

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4333187E+00  (-0.4297810E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7302312 magnetization 

  free energy =  -0.143194561499E+04  energy without entropy=  -0.143188594044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6552: real time    3.6555
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8183

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7217597E-02  (-0.7806768E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7271627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.3314  2.3314  1.8502  1.5346  1.5346  1.3779  1.3779  1.1373  1.1373  1.0229
  0.8462  0.8462  0.6801  0.6801  0.6992  0.6992  0.6718  0.4184  0.4184  0.2386
  0.3303  0.3303  0.4281  0.4281  0.5084  0.5084  0.3172  0.3487  0.3487  0.3818
  0.3818  0.4705  0.4705  0.4025  0.4025

  free energy =  -0.143195283259E+04  energy without entropy=  -0.143189322282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0684
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4155: real time    3.4158
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5560: real time    3.5790

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3136700E-03  (-0.4496567E-03)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7289610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.3295  2.3295  1.8794  1.5991  1.5991  1.3861  1.3861  1.1350  1.1350  1.0180
  0.8726  0.8726  0.7205  0.7205  0.6448  0.6448  0.6706  0.5489  0.5489  0.4129
  0.4129  0.2400  0.3269  0.3269  0.4196  0.4196  0.3734  0.3734  0.3355  0.3423
  0.3423  0.4913  0.4913  0.4348  0.4348  0.4085

  free energy =  -0.143195314626E+04  energy without entropy=  -0.143189371166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    197(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0672
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2205: real time    2.2208
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2845: real time    2.3158

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2718766E-04  (-0.5050623E-04)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7289610 magnetization 

  free energy =  -0.143195317345E+04  energy without entropy=  -0.143189364121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.91889-17016.89847-17229.27939  -260.93390  -313.84277  -295.38674
  Hartree  2621.44668  2703.47864  2489.81206  -119.49322  -273.90006  -193.01020
  E(xc)   -3990.42379 -3995.48399 -3991.61659     0.81263     1.61245     0.37934
  Local    2245.77892  2022.92394  2448.17071   372.25669   581.30518   479.72585
  n-local -2679.80436 -2679.80436 -2679.80436     0.00000     0.00000     0.00000
  augment  1409.20721  1409.20721  1409.20721     0.00000     0.00000     0.00000
  Kinetic 10508.23125 10512.13255 10507.93747    -5.08225     0.24798    -2.31349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.11446   -20.07596   -21.20436   -12.44005    -4.57722   -10.60525
  in kB     -14.99883   -14.26112   -15.06269    -8.83689    -3.25146    -7.53352
  external pressure =      -14.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      3.80 kB
  Total+kin.     5.822       5.971      -0.394      -8.717      -4.202      -6.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.95317345 eV

  energy  without entropy=    -1431.89364121  energy(sigma->0) =    -1431.93332937
 
 d Force =-0.4254936E+00[-0.561E+00,-0.290E+00]  d Energy =-0.4257836E+00 0.290E-03
 d Force =-0.2778591E+01[-0.491E+01,-0.652E+00]  d Ewald  =-0.2777935E+01-0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.953173  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.554486 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5236: real time    0.5791
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4624.17       4578.61

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4563: real time   15.6899


--------------------------------------- Iteration    198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0653
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7026: real time    3.7029
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8306: real time    3.8584

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4253395E+00  (-0.4143581E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7485283 magnetization 

  free energy =  -0.143152780679E+04  energy without entropy=  -0.143146306601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6498: real time    3.6501
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8147

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6643032E-02  (-0.7238085E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7471714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.3257  2.3257  1.7888  1.6093  1.6093  1.3667  1.3667  1.1957  1.1957  1.0206
  0.8616  0.8616  0.8521  0.8521  0.6206  0.6206  0.6921  0.6921  0.7468  0.4015
  0.4015  0.3439  0.3439  0.2425  0.4250  0.4250  0.5062  0.5062  0.3010  0.4455
  0.4455  0.3370  0.3370  0.3932  0.3932  0.3735  0.3735  0.4415

  free energy =  -0.143153444982E+04  energy without entropy=  -0.143146999598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0651
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3088: real time    3.3091
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4385: real time    3.4692

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2929899E-03  (-0.4165987E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7470548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.3218  2.3218  1.8396  1.6590  1.6590  1.3202  1.3202  1.2458  1.2458  1.0312
  0.9348  0.9348  0.8289  0.8289  0.6400  0.6400  0.7331  0.7331  0.6120  0.3262
  0.3262  0.4100  0.4100  0.2400  0.4464  0.4464  0.3956  0.3956  0.4958  0.4958
  0.4471  0.4471  0.3309  0.3309  0.3620  0.3620  0.3895  0.3895  0.4850

  free energy =  -0.143153474281E+04  energy without entropy=  -0.143147020013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    198(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2035: real time    2.2037
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2751: real time    2.2988

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2685189E-04  (-0.5117437E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7470548 magnetization 

  free energy =  -0.143153476967E+04  energy without entropy=  -0.143147022974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.24712-17017.49420-17226.02771  -268.59120  -311.01459  -286.92962
  Hartree  2623.26611  2701.82894  2491.18511  -121.84923  -272.66069  -182.64738
  E(xc)   -3990.69886 -3995.91158 -3992.00540     0.88925     1.55418     0.64099
  Local    2244.98607  2026.14105  2444.90380   381.93209   577.08373   459.81471
  n-local -2680.73173 -2680.73173 -2680.73173     0.00000     0.00000     0.00000
  augment  1409.20846  1409.20846  1409.20846     0.00000     0.00000     0.00000
  Kinetic 10510.36093 10513.76687 10508.93771    -5.17320     0.35988    -2.05338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.48762   -18.82366   -20.16123   -12.79228    -4.67749   -11.17469
  in kB     -13.84319   -13.37154   -14.32170    -9.08710    -3.32269    -7.93803
  external pressure =      -13.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      4.73 kB
  Total+kin.     7.118       6.870       0.200      -8.842      -4.308      -6.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.53476967 eV

  energy  without entropy=    -1431.47022974  energy(sigma->0) =    -1431.51325636
 
 d Force =-0.4180963E+00[-0.553E+00,-0.283E+00]  d Energy =-0.4184038E+00 0.307E-03
 d Force =-0.2328634E+01[-0.445E+01,-0.212E+00]  d Ewald  =-0.2328072E+01-0.562E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1342


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.534770  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.136082 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5167: real time    0.6147
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4626.28       4579.59

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.2684: real time   15.5788


--------------------------------------- Iteration    199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7625: real time    3.7629
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8907: real time    3.9190

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4131849E+00  (-0.5215287E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7685879 magnetization 

  free energy =  -0.143112155792E+04  energy without entropy=  -0.143105235648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6482: real time    3.6485
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.8128

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7265669E-02  (-0.7863647E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7671544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.3385  2.3385  1.9857  1.4958  1.4229  1.4229  1.1754  1.1754  0.9904  0.9904
  0.9850  0.9850  0.7373  0.7373  0.5732  0.5732  0.4524  0.4524  0.4802  0.4802
  0.4874  0.4874  0.5483  0.5291  0.5217  0.3270  0.3270  0.2709  0.4110  0.4110
  0.4236  0.3491  0.3491  0.3281  0.3575  0.3575

  free energy =  -0.143112882359E+04  energy without entropy=  -0.143105987267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0731
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3944: real time    3.3948
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5231: real time    3.5618

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3380633E-03  (-0.4594265E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7658919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.3180  2.3180  2.0807  1.4819  1.3927  1.3927  1.1739  1.1739  1.0483  1.0483
  1.0197  1.0197  0.7512  0.7512  0.6394  0.6394  0.4569  0.4569  0.4824  0.4824
  0.5228  0.5146  0.5146  0.4730  0.4730  0.2663  0.3267  0.3267  0.4104  0.4104
  0.3252  0.3252  0.3347  0.3347  0.4132  0.3869  0.3869

  free energy =  -0.143112916165E+04  energy without entropy=  -0.143106004672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    199(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0667
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2126: real time    2.2128
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2851: real time    2.3073

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2852899E-04  (-0.5118706E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7658919 magnetization 

  free energy =  -0.143112919018E+04  energy without entropy=  -0.143106007513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.29947-17018.15848-17222.51275  -275.64784  -307.60739  -278.06799
  Hartree  2624.02177  2700.25028  2492.91724  -124.08109  -271.13663  -172.67323
  E(xc)   -3991.01300 -3996.33582 -3992.43002     0.95827     1.49801     0.89069
  Local    2245.98070  2029.39558  2440.98030   390.84615   572.09950   440.14278
  n-local -2681.67163 -2681.67163 -2681.67163     0.00000     0.00000     0.00000
  augment  1409.21163  1409.21163  1409.21163     0.00000     0.00000     0.00000
  Kinetic 10512.52532 10515.40082 10509.99268    -5.18011     0.40263    -1.90411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.87615   -17.53909   -19.14402   -13.10461    -4.74388   -11.61186
  in kB     -12.69847   -12.45904   -13.59911    -9.30897    -3.36985    -8.24858
  external pressure =      -12.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      5.66 kB
  Total+kin.     8.416       7.764       0.797      -8.963      -4.390      -6.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.12919018 eV

  energy  without entropy=    -1431.06007513  energy(sigma->0) =    -1431.10615183
 
 d Force =-0.4053976E+00[-0.540E+00,-0.271E+00]  d Energy =-0.4055795E+00 0.182E-03
 d Force =-0.1798627E+01[-0.391E+01, 0.309E+00]  d Ewald  =-0.1798174E+01-0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.129190  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.730503 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.5830
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4625.86       4578.89

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4286: real time   15.6974


--------------------------------------- Iteration    200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7280: real time    3.7284
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8562: real time    3.8843

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3958064E+00  (-0.6315657E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7864778 magnetization 

  free energy =  -0.143073335522E+04  energy without entropy=  -0.143066018853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6396: real time    3.6399
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8022

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7888316E-02  (-0.8460249E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7862306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.3070  2.3070  2.0444  1.4674  1.4674  1.4271  1.2889  1.2889  1.1325  1.1325
  0.9588  0.9588  0.8022  0.8022  0.6342  0.6342  0.6112  0.6112  0.4562  0.4562
  0.4562  0.4562  0.5372  0.4901  0.4901  0.2671  0.3122  0.3122  0.2869  0.5072
  0.3535  0.3535  0.3680  0.3680  0.3882  0.3882  0.4316  0.4316  0.4317

  free energy =  -0.143074124354E+04  energy without entropy=  -0.143066809064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0663
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3657: real time    3.3660
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5043: real time    3.5262

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3706352E-03  (-0.4740576E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7864326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.3072  2.3072  2.0358  1.5371  1.3951  1.3951  1.0900  1.0900  1.1015  1.1015
  0.8718  0.8718  0.7511  0.7511  0.6849  0.6849  0.5288  0.5288  0.5120  0.5120
  0.4343  0.4343  0.2601  0.2601  0.3598  0.3598  0.4189  0.4189  0.3608  0.3608
  0.3426  0.3757  0.3757  0.3849  0.3849

  free energy =  -0.143074161417E+04  energy without entropy=  -0.143066868031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    200(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0715
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2020: real time    2.2022
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2752: real time    2.3021

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4683682E-04  (-0.5874784E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7864326 magnetization 

  free energy =  -0.143074166101E+04  energy without entropy=  -0.143066863253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5694: real time    0.5697
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.03848-17018.91241-17218.81685  -282.00696  -303.62573  -268.72333
  Hartree  2623.82116  2698.82415  2494.50011  -126.27033  -269.24858  -162.85479
  E(xc)   -3991.36047 -3996.74429 -3992.87920     1.01790     1.43872     1.12171
  Local    2248.59263  2032.60818  2437.02413   399.01410   566.21851   420.39816
  n-local -2682.68055 -2682.68055 -2682.68055     0.00000     0.00000     0.00000
  augment  1409.23162  1409.23162  1409.23162     0.00000     0.00000     0.00000
  Kinetic 10514.79042 10517.04506 10511.17315    -5.12235     0.38994    -1.85331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.27515   -16.25971   -18.07907   -13.36763    -4.82714   -11.91157
  in kB     -11.56119   -11.55022   -12.84262    -9.49581    -3.42900    -8.46148
  external pressure =      -11.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      6.60 kB
  Total+kin.     9.716       8.623       1.452      -9.075      -4.478      -6.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.74166101 eV

  energy  without entropy=    -1430.66863253  energy(sigma->0) =    -1430.71731818
 
 d Force =-0.3874613E+00[-0.521E+00,-0.254E+00]  d Energy =-0.3875292E+00 0.679E-04
 d Force =-0.1202886E+01[-0.330E+01, 0.899E+00]  d Ewald  =-0.1202520E+01-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.741661  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.342974 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.5838
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4625.02       4576.92

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3825: real time   15.6075


--------------------------------------- Iteration    201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7330: real time    3.7333
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8625: real time    3.8908

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3736456E+00  (-0.6551872E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.8098550 magnetization 

  free energy =  -0.143036796859E+04  energy without entropy=  -0.143029060171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0699
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6306: real time    3.6309
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.7954

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8076692E-02  (-0.8738240E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.8052927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.2978  2.2978  2.0467  1.7242  1.4560  1.4560  1.2114  1.2114  1.0298  1.0298
  0.8493  0.8493  0.8370  0.8370  0.7172  0.7172  0.5713  0.5467  0.5467  0.5273
  0.5273  0.4128  0.4128  0.2600  0.2600  0.4395  0.4395  0.3320  0.3320  0.4287
  0.4287  0.4118  0.4118  0.3426  0.3426  0.3653  0.3653

  free energy =  -0.143037604528E+04  energy without entropy=  -0.143029874030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0676
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4669: real time    3.4672
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5978: real time    3.6298

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4068138E-03  (-0.5019025E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.8062327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2977  2.2977  2.0519  1.7256  1.5271  1.5271  1.2104  1.2104  1.0824  1.0824
  0.8341  0.8341  0.8318  0.8318  0.7421  0.7421  0.6798  0.6798  0.2239  0.5215
  0.5215  0.4068  0.4068  0.4599  0.4599  0.2950  0.2950  0.3496  0.3496  0.4491
  0.4491  0.4312  0.4312  0.4319  0.3573  0.3573  0.3416  0.3826

  free energy =  -0.143037645210E+04  energy without entropy=  -0.143029924154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    201(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1963: real time    2.1966
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2686: real time    2.2944

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3518318E-04  (-0.5878179E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.8062327 magnetization 

  free energy =  -0.143037648728E+04  energy without entropy=  -0.143029946797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.42272-17019.77842-17215.00838  -287.56735  -299.08579  -258.82289
  Hartree  2623.02340  2697.54134  2496.37421  -128.47549  -266.98276  -153.44708
  E(xc)   -3991.74206 -3997.14219 -3993.36207     1.06256     1.38183     1.32686
  Local    2252.44733  2035.82548  2432.64135   406.42093   559.47738   400.76854
  n-local -2683.74119 -2683.74119 -2683.74119     0.00000     0.00000     0.00000
  augment  1409.24401  1409.24401  1409.24401     0.00000     0.00000     0.00000
  Kinetic 10517.09167 10518.64723 10512.45054    -5.00108     0.32175    -1.88846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.73103   -15.03522   -17.03301   -13.56044    -4.88759   -12.06303
  in kB     -10.46431   -10.68039   -12.09954    -9.63277    -3.47194    -8.56907
  external pressure =      -11.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      7.51 kB
  Total+kin.    10.983       9.410       2.122      -9.165      -4.543      -6.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.37648728 eV

  energy  without entropy=    -1430.29946797  energy(sigma->0) =    -1430.35081418
 
 d Force =-0.3650173E+00[-0.499E+00,-0.231E+00]  d Energy =-0.3651737E+00 0.156E-03
 d Force =-0.5583719E+00[-0.266E+01, 0.154E+01]  d Ewald  =-0.5580573E+00-0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.376487  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.977800 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5220: real time    0.5773
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4626.84       4575.94

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4277: real time   15.6795


--------------------------------------- Iteration    202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0669
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7522: real time    3.7526
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8801: real time    3.9080

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3471067E+00  (-0.5014946E-02)
 number of electron     895.9999829 magnetization 
 augmentation part      199.8286880 magnetization 

  free energy =  -0.143002934545E+04  energy without entropy=  -0.142994738539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0688
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6427: real time    3.6430
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7823: real time    3.8075

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6878445E-02  (-0.7483818E-02)
 number of electron     895.9999829 magnetization 
 augmentation part      199.8254666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1001  2.1001  1.7724  1.6990  1.6990  1.4122  1.1502  1.1502  0.9578  0.9578
  0.9198  0.9198  0.8422  0.8422  0.5993  0.5993  0.2056  0.4228  0.4228  0.5186
  0.5186  0.5307  0.4282  0.4282  0.4252  0.4252  0.3425  0.3425  0.2995  0.3518
  0.3518  0.3439  0.4296  0.4296  0.3959

  free energy =  -0.143003622389E+04  energy without entropy=  -0.142995463012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0661
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3397: real time    3.3399
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4705: real time    3.5011

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3049350E-03  (-0.4455299E-03)
 number of electron     895.9999829 magnetization 
 augmentation part      199.8267724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1243  1.9795  1.9795  1.8199  1.5497  1.5497  1.1731  1.1731  0.9869  0.9869
  0.9201  0.9201  0.8943  0.8943  0.1982  0.5822  0.5822  0.5065  0.5065  0.5717
  0.5717  0.4160  0.4160  0.3817  0.3817  0.4442  0.4442  0.2854  0.3831  0.3831
  0.3334  0.3334  0.3524  0.4387  0.4130  0.4130

  free energy =  -0.143003652883E+04  energy without entropy=  -0.142995448825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    202(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2991: real time    2.2993
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3631: real time    2.3951

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3063747E-04  (-0.6158933E-04)
 number of electron     895.9999829 magnetization 
 augmentation part      199.8267724 magnetization 

  free energy =  -0.143003655946E+04  energy without entropy=  -0.142995469235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.40762-17020.77897-17211.13770  -292.23108  -294.01648  -248.30610
  Hartree  2621.33732  2696.00252  2498.77394  -130.65244  -264.26055  -144.17030
  E(xc)   -3992.15129 -3997.52443 -3993.86795     1.08817     1.32776     1.50495
  Local    2257.78646  2039.45215  2427.59806   412.93576   551.78405   380.94860
  n-local -2684.85436 -2684.85436 -2684.85436     0.00000     0.00000     0.00000
  augment  1409.25632  1409.25632  1409.25632     0.00000     0.00000     0.00000
  Kinetic 10519.45897 10520.22863 10513.83397    -4.83764     0.22298    -1.99337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.20568   -13.84963   -16.02920   -13.69723    -4.94222   -12.01622
  in kB      -9.38077    -9.83820   -11.38647    -9.72994    -3.51075    -8.53582
  external pressure =      -10.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      8.39 kB
  Total+kin.    12.242      10.137       2.792      -9.244      -4.593      -6.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.03655946 eV

  energy  without entropy=    -1429.95469235  energy(sigma->0) =    -1430.00927043
 
 d Force =-0.3397805E+00[-0.474E+00,-0.206E+00]  d Energy =-0.3399278E+00 0.147E-03
 d Force = 0.1143967E+00[-0.198E+01, 0.221E+01]  d Ewald  = 0.1146822E+00-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.036559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.637872 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5204: real time    0.5750
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4623.89       4576.08

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4523: real time   15.6872


--------------------------------------- Iteration    203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0696
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7427: real time    3.7431
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8710: real time    3.9022

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3190646E+00  (-0.4044276E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8489442 magnetization 

  free energy =  -0.142971746420E+04  energy without entropy=  -0.142962932265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0656
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6699: real time    3.6702
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8059: real time    3.8308

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6426620E-02  (-0.7059430E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8477955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.0929  2.0929  2.0233  1.8625  1.5098  1.5098  1.3200  1.3200  1.0582  1.0582
  0.9903  0.9903  0.8256  0.8256  0.1683  0.6019  0.6019  0.6543  0.6543  0.3983
  0.3983  0.4260  0.4260  0.5719  0.4518  0.4518  0.4967  0.4967  0.2898  0.3639
  0.3639  0.4403  0.4227  0.3377  0.3377  0.3427  0.3777  0.3777

  free energy =  -0.142972389082E+04  energy without entropy=  -0.142963574724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0657
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3590: real time    3.3593
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4972: real time    3.5198

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2881210E-03  (-0.4175478E-03)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8481404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1658  2.0564  2.0564  1.9197  1.5625  1.5625  1.2687  1.2687  1.1010  1.1010
  0.9511  0.9511  0.8482  0.8482  0.6836  0.6836  0.6190  0.6190  0.6127  0.5136
  0.5136  0.4469  0.4469  0.4146  0.4146  0.2401  0.2401  0.4909  0.4909  0.3279
  0.3279  0.3647  0.3647  0.4336  0.3499  0.3499  0.3892  0.3913  0.3913

  free energy =  -0.142972417894E+04  energy without entropy=  -0.142963623367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    203(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0623
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1776: real time    2.1778
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2490: real time    2.2675

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3388873E-04  (-0.4913468E-04)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8481404 magnetization 

  free energy =  -0.142972421283E+04  energy without entropy=  -0.142963612501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.95043-17021.93819-17207.23570  -295.90749  -288.45809  -237.12858
  Hartree  2618.69434  2694.54602  2501.24820  -132.79046  -261.30141  -135.29300
  E(xc)   -3992.57496 -3997.87903 -3994.37621     1.10081     1.27133     1.65286
  Local    2264.68891  2043.20732  2422.44203   418.54881   543.38967   361.17599
  n-local -2686.06118 -2686.06118 -2686.06118     0.00000     0.00000     0.00000
  augment  1409.29935  1409.29935  1409.29935     0.00000     0.00000     0.00000
  Kinetic 10521.91042 10521.79513 10515.32493    -4.67331     0.12371    -2.14957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.62504   -12.66207   -14.99007   -13.72164    -4.97479   -11.74231
  in kB      -8.25794    -8.99461   -10.64832    -9.74728    -3.53388    -8.34124
  external pressure =       -9.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      9.30 kB
  Total+kin.    13.542      10.832       3.521      -9.272      -4.615      -6.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.72421283 eV

  energy  without entropy=    -1429.63612501  energy(sigma->0) =    -1429.69485022
 
 d Force =-0.3124129E+00[-0.447E+00,-0.178E+00]  d Energy =-0.3123466E+00-0.663E-04
 d Force = 0.8000577E+00[-0.130E+01, 0.290E+01]  d Ewald  = 0.8003136E+00-0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.724213  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.325525 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5240: real time    0.5922
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36837.14 KBytes
  max/ min on nodes  :       4622.48       4576.22

    ORTHCH:  cpu time    0.2569: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3626: real time   15.5935


--------------------------------------- Iteration    204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0642
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7353: real time    3.7356
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8620: real time    3.8895

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2910212E+00  (-0.4052954E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8754537 magnetization 

  free energy =  -0.142943315775E+04  energy without entropy=  -0.142933757339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0626
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6840: real time    3.6843
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8213: real time    3.8406

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6592277E-02  (-0.7237423E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8685274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.1628  2.0068  2.0068  1.5687  1.5687  1.3458  1.1126  1.1126  0.9857  0.9857
  0.9992  0.7515  0.7515  0.7426  0.7426  0.7042  0.5875  0.5875  0.5415  0.5415
  0.4635  0.4635  0.3961  0.3961  0.2584  0.2875  0.2875  0.3174  0.3174  0.3925
  0.3925  0.3679  0.3679  0.4491  0.4062  0.4062

  free energy =  -0.142943975002E+04  energy without entropy=  -0.142934414191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0607
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3669: real time    3.3672
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5044: real time    3.5228

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3266438E-03  (-0.4616369E-03)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8706910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.1894  1.9730  1.9730  1.6990  1.6990  1.2709  1.0927  1.0927  0.9929  0.9929
  0.9628  0.8008  0.8008  0.8011  0.7526  0.7526  0.6153  0.6153  0.4530  0.4530
  0.3926  0.3926  0.4874  0.4874  0.5109  0.2704  0.2704  0.3027  0.3027  0.3287
  0.3737  0.3737  0.3832  0.3832  0.4131  0.4131  0.4371

  free energy =  -0.142944007667E+04  energy without entropy=  -0.142934457491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    204(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0628
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1779: real time    2.1781
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2416: real time    2.2689

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3037926E-04  (-0.5453666E-04)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8706910 magnetization 

  free energy =  -0.142944010705E+04  energy without entropy=  -0.142934459995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.01094-17023.28180-17203.31429  -298.52116  -282.46666  -225.26697
  Hartree  2615.53100  2693.23566  2503.57277  -134.83066  -257.85717  -126.68472
  E(xc)   -3993.01922 -3998.21343 -3994.89859     1.09531     1.21982     1.76233
  Local    2272.62129  2046.97652  2417.35166   423.10462   534.09133   341.24499
  n-local -2687.27903 -2687.27903 -2687.27903     0.00000     0.00000     0.00000
  augment  1409.32426  1409.32426  1409.32426     0.00000     0.00000     0.00000
  Kinetic 10524.36140 10523.28919 10516.86233    -4.51552     0.02632    -2.33092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.10273   -11.58011   -14.01237   -13.66740    -4.98637   -11.27529
  in kB      -7.17655    -8.22602    -9.95380    -9.70875    -3.54211    -8.00949
  external pressure =       -8.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.15 kB
  Total+kin.    14.800      11.420       4.240      -9.273      -4.610      -6.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.44010705 eV

  energy  without entropy=    -1429.34459995  energy(sigma->0) =    -1429.40827135
 
 d Force =-0.2839743E+00[-0.419E+00,-0.149E+00]  d Energy =-0.2841058E+00 0.132E-03
 d Force = 0.1482789E+01[-0.620E+00, 0.359E+01]  d Ewald  = 0.1483030E+01-0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0956


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.440107  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.041420 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5238: real time    0.5729
    FEWALD:  cpu time    0.0086: real time    0.0100

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4622.20       4576.08

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3740: real time   15.5800


--------------------------------------- Iteration    205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7851: real time    3.7854
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9124: real time    3.9367

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2640544E+00  (-0.5305553E-02)
 number of electron     895.9999569 magnetization 
 augmentation part      199.8934542 magnetization 

  free energy =  -0.142917602223E+04  energy without entropy=  -0.142907223075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0760
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6642: real time    3.6645
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8362

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7620840E-02  (-0.8220556E-02)
 number of electron     895.9999569 magnetization 
 augmentation part      199.8913604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.1333  2.1333  1.9459  1.7483  1.7483  1.2044  1.0870  1.0870  1.0942  0.9533
  0.9533  0.9326  0.9326  0.7527  0.7527  0.8056  0.6512  0.6512  0.1850  0.5992
  0.4628  0.4628  0.5336  0.5336  0.3949  0.3949  0.5157  0.3110  0.3110  0.4189
  0.4189  0.3825  0.3825  0.3030  0.3030  0.3758  0.3758  0.4254  0.3982

  free energy =  -0.142918364307E+04  energy without entropy=  -0.142907990183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0666
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3682: real time    3.3685
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5082: real time    3.5301

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3772477E-03  (-0.4914236E-03)
 number of electron     895.9999569 magnetization 
 augmentation part      199.8917373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1243  2.0554  2.0554  1.8369  1.8369  1.2592  1.0175  1.0175  0.9655  0.9655
  0.7175  0.7175  0.7613  0.7613  0.7719  0.4881  0.4881  0.2302  0.4225  0.4225
  0.4990  0.4990  0.5488  0.4499  0.4499  0.5144  0.3678  0.3678  0.2901  0.2901
  0.3978  0.3978  0.3445  0.3633  0.4196

  free energy =  -0.142918402032E+04  energy without entropy=  -0.142908017328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    205(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2221: real time    2.2224
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2861: real time    2.3165

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5051029E-04  (-0.6256839E-04)
 number of electron     895.9999569 magnetization 
 augmentation part      199.8917373 magnetization 

  free energy =  -0.142918407083E+04  energy without entropy=  -0.142908019982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.55654-17024.83456-17199.36515  -300.01690  -276.11200  -212.72225
  Hartree  2611.58833  2691.73338  2506.41676  -136.80244  -254.14935  -118.42614
  E(xc)   -3993.46871 -3998.52072 -3995.41436     1.07398     1.16848     1.83543
  Local    2281.88319  2051.18020  2411.67456   426.64716   524.16536   321.24459
  n-local -2688.51524 -2688.51524 -2688.51524     0.00000     0.00000     0.00000
  augment  1409.36208  1409.36208  1409.36208     0.00000     0.00000     0.00000
  Kinetic 10526.79352 10524.72599 10518.42643    -4.40957    -0.03991    -2.54257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.54484   -10.50036   -13.04641   -13.50777    -4.96742   -10.61094
  in kB      -6.06990    -7.45901    -9.26762    -9.59536    -3.52865    -7.53757
  external pressure =       -7.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     11.01 kB
  Total+kin.    16.079      11.976       4.986      -9.224      -4.570      -5.693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.18407083 eV

  energy  without entropy=    -1429.08019982  energy(sigma->0) =    -1429.14944716
 
 d Force =-0.2560746E+00[-0.393E+00,-0.119E+00]  d Energy =-0.2560362E+00-0.384E-04
 d Force = 0.2148786E+01[ 0.396E-01, 0.426E+01]  d Ewald  = 0.2149025E+01-0.239E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.184071  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.785383 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5349: real time    0.5843
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4623.89       4577.20

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.4875: real time   15.6989


--------------------------------------- Iteration    206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7827: real time    3.7830
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9113: real time    3.9386

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2371015E+00  (-0.5802166E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9169246 magnetization 

  free energy =  -0.142894691881E+04  energy without entropy=  -0.142883505363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0696
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6666: real time    3.6671
       DOS:  cpu time    0.0020: real time    0.0088
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8378

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8124716E-02  (-0.8710426E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9131978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.1730  2.1730  1.9256  1.7864  1.7864  1.1572  1.1572  1.0415  1.0415  0.9659
  0.9659  0.8051  0.8051  0.6979  0.6979  0.6700  0.5120  0.5120  0.4193  0.4193
  0.5502  0.5502  0.4753  0.4753  0.2730  0.2730  0.2613  0.3324  0.3324  0.4873
  0.4046  0.4046  0.3622  0.3622  0.4484  0.4139  0.4139

  free energy =  -0.142895504353E+04  energy without entropy=  -0.142884339823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0712
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3577: real time    3.3580
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4881: real time    3.5246

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3844532E-03  (-0.5128006E-03)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9134229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1165  2.1165  2.0761  1.7817  1.7817  1.1844  1.1844  1.0550  1.0550  0.9633
  0.9633  0.8228  0.8228  0.6880  0.6880  0.4841  0.4841  0.6433  0.6433  0.4204
  0.4204  0.5079  0.5079  0.2455  0.5121  0.5121  0.4503  0.4503  0.3268  0.3268
  0.2968  0.2968  0.4087  0.4087  0.4365  0.3603  0.3603  0.3815

  free energy =  -0.142895542798E+04  energy without entropy=  -0.142884367215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    206(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0969
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2472: real time    2.2476
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3092: real time    2.3698

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4322293E-04  (-0.6233492E-04)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9134229 magnetization 

  free energy =  -0.142895547121E+04  energy without entropy=  -0.142884375013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.56570-17026.62100-17195.35830  -300.36209  -269.47841  -199.52063
  Hartree  2606.62589  2690.45033  2509.19025  -138.71016  -250.04144  -110.34764
  E(xc)   -3993.92595 -3998.80609 -3995.91931     1.03841     1.12314     1.86952
  Local    2292.61798  2055.32663  2405.92708   429.15888   513.56017   300.99247
  n-local -2689.73849 -2689.73849 -2689.73849     0.00000     0.00000     0.00000
  augment  1409.39049  1409.39049  1409.39049     0.00000     0.00000     0.00000
  Kinetic 10529.19514 10526.08060 10519.96656    -4.37408    -0.09147    -2.77687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.03212    -9.54900   -12.17319   -13.24904    -4.92800    -9.78315
  in kB      -4.99532    -6.78321    -8.64733    -9.41156    -3.50065    -6.94954
  external pressure =       -6.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.81 kB
  Total+kin.    17.318      12.413       5.699      -9.126      -4.504      -5.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.95547121 eV

  energy  without entropy=    -1428.84375013  energy(sigma->0) =    -1428.91823085
 
 d Force =-0.2285724E+00[-0.366E+00,-0.913E-01]  d Energy =-0.2285996E+00 0.272E-04
 d Force = 0.2788165E+01[ 0.671E+00, 0.490E+01]  d Ewald  = 0.2788374E+01-0.209E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.955471  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.556784 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5285: real time    0.5891
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4624.17       4581.14

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4639: real time   15.8024


--------------------------------------- Iteration    207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7045: real time    3.7049
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8335: real time    3.8615

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2102435E+00  (-0.5419382E-02)
 number of electron     895.9999713 magnetization 
 augmentation part      199.9355703 magnetization 

  free energy =  -0.142874518450E+04  energy without entropy=  -0.142862761469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0710
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6663: real time    3.6666
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8319

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8000348E-02  (-0.8617279E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.9314358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.1061  2.1061  2.0244  1.8282  1.3399  1.3399  1.0136  1.0136  0.9572  0.9572
  0.7683  0.7683  0.7384  0.7384  0.1288  0.5453  0.5453  0.4582  0.4582  0.4297
  0.4297  0.5001  0.5001  0.3390  0.3390  0.2839  0.5477  0.3245  0.4203  0.4203
  0.4763  0.4763  0.4186  0.4186  0.3690

  free energy =  -0.142875318485E+04  energy without entropy=  -0.142863564709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0654
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.2986: real time    3.2990
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4279: real time    3.4575

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3999978E-03  (-0.5027791E-03)
 number of electron     895.9999713 magnetization 
 augmentation part      199.9328783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7572
  2.1084  2.1084  2.0663  1.8335  1.3230  1.3230  1.0995  1.0995  0.9763  0.9763
  0.7404  0.7404  0.7593  0.7593  0.1341  0.5994  0.5994  0.4155  0.4155  0.5346
  0.5346  0.4492  0.4492  0.5713  0.3240  0.3240  0.2920  0.4111  0.4111  0.4620
  0.4620  0.4075  0.4075  0.4300  0.3429  0.3678

  free energy =  -0.142875358485E+04  energy without entropy=  -0.142863610420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    207(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2904: real time    2.2907
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3620: real time    2.3875

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5099012E-04  (-0.6265808E-04)
 number of electron     895.9999713 magnetization 
 augmentation part      199.9328783 magnetization 

  free energy =  -0.142875363584E+04  energy without entropy=  -0.142863611843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5777: real time    0.5780
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0436: real time    0.0437
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.02724-17028.66541-17191.24616  -299.55308  -262.66392  -185.71536
  Hartree  2601.26284  2689.15335  2512.17850  -140.47694  -245.65686  -102.60680
  E(xc)   -3994.38618 -3999.06643 -3996.40550     0.99049     1.07977     1.86898
  Local    2304.21262  2059.69077  2399.81622   430.57601   502.51087   280.67122
  n-local -2690.91437 -2690.91437 -2690.91437     0.00000     0.00000     0.00000
  augment  1409.40712  1409.40712  1409.40712     0.00000     0.00000     0.00000
  Kinetic 10531.50690 10527.31579 10521.41184    -4.43472    -0.11222    -3.04844
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.56979    -8.71066   -11.38383   -12.89823    -4.84235    -8.83040
  in kB      -3.95654    -6.18769    -8.08660    -9.16237    -3.43980    -6.27275
  external pressure =       -6.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     12.55 kB
  Total+kin.    18.512      12.746       6.386      -8.981      -4.395      -4.809


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.75363584 eV

  energy  without entropy=    -1428.63611843  energy(sigma->0) =    -1428.71446337
 
 d Force =-0.2016340E+00[-0.340E+00,-0.633E-01]  d Energy =-0.2018354E+00 0.201E-03
 d Force = 0.3393876E+01[ 0.127E+01, 0.552E+01]  d Ewald  = 0.3394011E+01-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.753636  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.354948 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5311: real time    0.6226
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4624.45       4579.45

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4006: real time   15.6914


--------------------------------------- Iteration    208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0633
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7780: real time    3.7783
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9088: real time    3.9321

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1841944E+00  (-0.5391196E-02)
 number of electron     895.9999688 magnetization 
 augmentation part      199.9532373 magnetization 

  free energy =  -0.142856939040E+04  energy without entropy=  -0.142844974747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6516: real time    3.6520
       DOS:  cpu time    0.0018: real time    0.0042
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8138

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7921708E-02  (-0.8511102E-02)
 number of electron     895.9999688 magnetization 
 augmentation part      199.9513351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  2.1157  2.1157  2.0860  1.8172  1.2746  1.2746  1.2600  1.2600  0.9431  0.9431
  0.8107  0.8107  0.1015  0.7595  0.7595  0.6755  0.6755  0.6812  0.4471  0.4471
  0.5160  0.5160  0.4296  0.4296  0.5426  0.2951  0.2951  0.3633  0.3633  0.4259
  0.4259  0.3481  0.3835  0.3835  0.4125  0.4125  0.4522  0.4363

  free energy =  -0.142857731211E+04  energy without entropy=  -0.142845763251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0758
    SETDIJ:  cpu time    0.0267: real time    0.0271
     EDDAV:  cpu time    3.3846: real time    3.3849
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5283: real time    3.5582

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3875327E-03  (-0.4912504E-03)
 number of electron     895.9999688 magnetization 
 augmentation part      199.9508291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  2.1319  2.1319  2.0614  1.8025  1.3792  1.2481  1.2481  1.0542  1.0542  1.0319
  1.0319  0.8372  0.8372  0.6519  0.6519  0.0914  0.7032  0.7032  0.4707  0.4707
  0.4204  0.4204  0.5428  0.5428  0.5728  0.3837  0.3837  0.2830  0.3315  0.3315
  0.4946  0.4065  0.4065  0.4092  0.4092  0.3479  0.3667  0.4341  0.4209

  free energy =  -0.142857769964E+04  energy without entropy=  -0.142845803274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    208(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0886
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2234: real time    2.2236
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2879: real time    2.3404

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4573009E-04  (-0.6077105E-04)
 number of electron     895.9999688 magnetization 
 augmentation part      199.9508291 magnetization 

  free energy =  -0.142857774537E+04  energy without entropy=  -0.142845813382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5656: real time    0.5661
    STRESS:  cpu time    0.1971: real time    0.1972
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.94029-17030.99102-17186.96840  -297.61229  -255.77939  -171.38719
  Hartree  2595.28494  2687.37627  2515.65836  -142.18209  -241.09551   -95.15732
  E(xc)   -3994.83732 -3999.29589 -3996.86571     0.93249     1.04212     1.83526
  Local    2316.87089  2064.75086  2392.94336   430.99478   491.23192   260.29789
  n-local -2691.99985 -2691.99985 -2691.99985     0.00000     0.00000     0.00000
  augment  1409.41542  1409.41542  1409.41542     0.00000     0.00000     0.00000
  Kinetic 10533.69893 10528.43110 10522.74976    -4.62057    -0.12098    -3.36464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.13876    -7.94459   -10.69853   -12.48769    -4.72184    -7.77600
  in kB      -2.94000    -5.64350    -7.59979    -8.87073    -3.35420    -5.52374
  external pressure =       -5.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     13.24 kB
  Total+kin.    19.672      13.009       7.031      -8.806      -4.255      -4.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.57774537 eV

  energy  without entropy=    -1428.45813382  energy(sigma->0) =    -1428.53787485
 
 d Force =-0.1755911E+00[-0.315E+00,-0.365E-01]  d Energy =-0.1758905E+00 0.299E-03
 d Force = 0.3960799E+01[ 0.183E+01, 0.609E+01]  d Ewald  = 0.3960853E+01-0.537E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.577745  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.179058 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5348: real time    0.6052
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4621.64       4582.41

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4853: real time   15.7643


--------------------------------------- Iteration    209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0684
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7855: real time    3.7858
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9437

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1584222E+00  (-0.5136252E-02)
 number of electron     895.9999652 magnetization 
 augmentation part      199.9716626 magnetization 

  free energy =  -0.142841927740E+04  energy without entropy=  -0.142830251451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0686
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6677: real time    3.6681
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8067: real time    3.8306

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7662455E-02  (-0.8318679E-02)
 number of electron     895.9999652 magnetization 
 augmentation part      199.9687370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  2.1066  2.1066  1.6705  1.6705  1.3609  1.2492  1.2492  1.1832  1.0408  1.0408
  0.8217  0.8217  0.6262  0.6262  0.7093  0.7093  0.1336  0.5846  0.5846  0.4177
  0.4177  0.4177  0.4177  0.2723  0.2969  0.4099  0.4099  0.3670  0.3670  0.4398
  0.4398  0.3600  0.4363  0.4363  0.4174  0.4174

  free energy =  -0.142842693985E+04  energy without entropy=  -0.142831018900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0655
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3984: real time    3.3987
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5287: real time    3.5585

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3601522E-03  (-0.4692357E-03)
 number of electron     895.9999652 magnetization 
 augmentation part      199.9691518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7474
  2.1043  2.1043  1.8206  1.6166  1.2765  1.2765  1.3040  1.1780  1.0455  1.0455
  0.6783  0.6783  0.8252  0.8252  0.7459  0.7459  0.1343  0.5775  0.5775  0.4210
  0.4210  0.4187  0.4187  0.2883  0.3794  0.3794  0.3274  0.3274  0.4430  0.4430
  0.3979  0.3979  0.3543  0.4495  0.4179  0.4179  0.3901

  free energy =  -0.142842730000E+04  energy without entropy=  -0.142831058328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    209(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1823: real time    2.1826
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2502: real time    2.2791

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3011370E-04  (-0.5254103E-04)
 number of electron     895.9999652 magnetization 
 augmentation part      199.9691518 magnetization 

  free energy =  -0.142842733012E+04  energy without entropy=  -0.142831059220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0627: real time    0.0628
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.31521-17033.62026-17182.45313  -294.58942  -248.94757  -156.64088
  Hartree  2588.30975  2685.59463  2519.06279  -143.47632  -236.58471   -87.94149
  E(xc)   -3995.26737 -3999.48647 -3997.28665     0.87044     1.00484     1.77039
  Local    2330.93477  2069.98051  2385.83584   430.11361   480.07271   239.86430
  n-local -2693.03322 -2693.03322 -2693.03322     0.00000     0.00000     0.00000
  augment  1409.43062  1409.43062  1409.43062     0.00000     0.00000     0.00000
  Kinetic 10535.78211 10529.44975 10523.98809    -4.95355    -0.11159    -3.71512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.79003    -7.31593   -10.08715   -12.03524    -4.56631    -6.66281
  in kB      -1.98192    -5.19693    -7.16549    -8.54933    -3.24372    -4.73298
  external pressure =       -4.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     13.86 kB
  Total+kin.    20.757      13.160       7.651      -8.611      -4.086      -3.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.42733012 eV

  energy  without entropy=    -1428.31059220  energy(sigma->0) =    -1428.38841748
 
 d Force =-0.1499540E+00[-0.290E+00,-0.103E-01]  d Energy =-0.1504153E+00 0.461E-03
 d Force = 0.4488746E+01[ 0.235E+01, 0.663E+01]  d Ewald  = 0.4488688E+01 0.577E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.427330  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.028643 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5180: real time    0.5722
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4622.20       4581.84

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4408: real time   15.6864


--------------------------------------- Iteration    210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6945: real time    3.6949
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8212: real time    3.8461

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1321389E+00  (-0.4657330E-02)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9888303 magnetization 

  free energy =  -0.142829516108E+04  energy without entropy=  -0.142818722499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0649
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6731: real time    3.6734
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8128: real time    3.8336

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7476474E-02  (-0.8133436E-02)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9858501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  2.1066  2.1066  1.8377  1.7218  1.2966  1.2966  1.2589  1.2589  1.0533  1.0533
  0.8413  0.8413  0.8562  0.8562  0.7174  0.7174  0.1258  0.6232  0.6232  0.4373
  0.4373  0.4780  0.4780  0.4041  0.4041  0.2676  0.4430  0.4430  0.3066  0.3516
  0.3516  0.4204  0.4204  0.3522  0.3920  0.3920  0.4281  0.4281  0.4354

  free energy =  -0.142830263755E+04  energy without entropy=  -0.142819486405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0657
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3281: real time    3.3284
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4671: real time    3.4882

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3590952E-03  (-0.4664218E-03)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9868420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7533
  2.1736  2.1736  1.7524  1.4552  1.4552  1.1866  1.0952  0.8794  0.8794  0.9482
  0.9482  0.8717  0.8717  0.7046  0.7046  0.6430  0.6430  0.5743  0.4090  0.4090
  0.1938  0.4207  0.4207  0.4288  0.4288  0.3056  0.3056  0.4560  0.4560  0.3954
  0.3954  0.3175  0.3175  0.3555  0.3894

  free energy =  -0.142830299665E+04  energy without entropy=  -0.142819507665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    210(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2775: real time    2.2781
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3488: real time    2.3689

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5255133E-04  (-0.6324339E-04)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9868420 magnetization 

  free energy =  -0.142830304920E+04  energy without entropy=  -0.142819509616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5669: real time    0.5673
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.17051-17036.57301-17177.62267  -290.55773  -242.29861  -141.60436
  Hartree  2581.20668  2683.77082  2522.94582  -144.72745  -232.13813   -81.20012
  E(xc)   -3995.67273 -3999.63455 -3997.66387     0.80082     0.97057     1.68082
  Local    2345.68980  2075.58166  2377.98752   428.34515   469.19248   219.70195
  n-local -2693.94150 -2693.94150 -2693.94150     0.00000     0.00000     0.00000
  augment  1409.46843  1409.46843  1409.46843     0.00000     0.00000     0.00000
  Kinetic 10537.68281 10530.29209 10525.02218    -5.40093    -0.07467    -4.09696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.36850    -6.66755    -9.43558   -11.54015    -4.34836    -5.51867
  in kB      -0.97213    -4.73635    -6.70264    -8.19764    -3.08889    -3.92023
  external pressure =       -4.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     14.51 kB
  Total+kin.    21.875      13.317       8.328      -8.389      -3.872      -3.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.30304920 eV

  energy  without entropy=    -1428.19509616  energy(sigma->0) =    -1428.26706485
 
 d Force =-0.1240317E+00[-0.264E+00, 0.157E-01]  d Energy =-0.1242809E+00 0.249E-03
 d Force = 0.4977862E+01[ 0.283E+01, 0.713E+01]  d Ewald  = 0.4977670E+01 0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0945


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.303049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.904362 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5220: real time    0.5726
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4622.20       4587.05

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.4004: real time   15.5994


--------------------------------------- Iteration    211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7166: real time    3.7169
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8433: real time    3.8699

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1058395E+00  (-0.5163221E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      200.0055879 magnetization 

  free energy =  -0.142819715710E+04  energy without entropy=  -0.142810340973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6922: real time    3.6926
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8304: real time    3.8539

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8498352E-02  (-0.9143357E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      200.0012063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.1769  2.1769  1.7469  1.4715  1.4715  1.2382  1.2382  1.0078  1.0078  0.7591
  0.7591  0.9081  0.9081  0.8796  0.8796  0.7164  0.7164  0.2120  0.5749  0.5692
  0.4116  0.4116  0.4500  0.4500  0.3866  0.3866  0.4955  0.3109  0.3109  0.4546
  0.4266  0.4266  0.3404  0.3404  0.3578  0.3578  0.3869

  free energy =  -0.142820565545E+04  energy without entropy=  -0.142811170588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3590: real time    3.3593
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4913: real time    3.5252

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3924860E-03  (-0.5305423E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      200.0022056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  2.1917  2.1917  1.7190  1.4640  1.4640  1.2116  1.2116  1.0762  1.0762  0.9251
  0.9251  0.7142  0.7142  0.8926  0.8926  0.7510  0.7510  0.6067  0.6067  0.1914
  0.5688  0.4231  0.4231  0.3910  0.3910  0.4046  0.4046  0.3231  0.3231  0.2943
  0.4943  0.3564  0.3564  0.4650  0.4154  0.4154  0.3875  0.3685

  free energy =  -0.142820604794E+04  energy without entropy=  -0.142811229467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    211(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0631
    SETDIJ:  cpu time    0.0282: real time    0.0283
     EDDAV:  cpu time    2.3032: real time    2.3034
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3774: real time    2.3964

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4028089E-04  (-0.6399374E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      200.0022056 magnetization 

  free energy =  -0.142820608822E+04  energy without entropy=  -0.142811226411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.52765-17039.87063-17172.39841  -285.60875  -235.96642  -126.42506
  Hartree  2573.55778  2681.61094  2527.01554  -145.80963  -227.86004   -74.59204
  E(xc)   -3996.04529 -3999.74768 -3997.99824     0.72102     0.93679     1.57185
  Local    2361.42680  2081.72325  2369.51401   425.61272   458.82065   199.56063
  n-local -2694.74806 -2694.74806 -2694.74806     0.00000     0.00000     0.00000
  augment  1409.51165  1409.51165  1409.51165     0.00000     0.00000     0.00000
  Kinetic 10539.40106 10531.01975 10525.88832    -5.93748    -0.00447    -4.50154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.05519    -6.13226    -8.84666   -11.02212    -4.07349    -4.38615
  in kB      -0.03920    -4.35610    -6.28430    -7.82965    -2.89364    -3.11574
  external pressure =       -3.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     15.09 kB
  Total+kin.    22.894      13.391       8.985      -8.150      -3.617      -2.744


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.20608822 eV

  energy  without entropy=    -1428.11226411  energy(sigma->0) =    -1428.17481352
 
 d Force =-0.9688417E-01[-0.236E+00, 0.427E-01]  d Energy =-0.9696098E-01 0.768E-04
 d Force = 0.5430652E+01[ 0.328E+01, 0.759E+01]  d Ewald  = 0.5430327E+01 0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.206088  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.807401 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5241: real time    0.5837
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4623.05       4589.44

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4852: real time   15.7141


--------------------------------------- Iteration    212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0639
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7490: real time    3.7494
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8763: real time    3.9033

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7722547E-01  (-0.5503615E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      200.0185901 magnetization 

  free energy =  -0.142812882247E+04  energy without entropy=  -0.142805238920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0627
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6835: real time    3.6839
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8219: real time    3.8423

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8612748E-02  (-0.9345135E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      200.0136637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.0994  2.0994  1.6158  1.6158  1.2535  1.2179  1.2179  0.9244  0.9244  0.9902
  0.9902  0.9129  0.9129  0.8253  0.7225  0.7225  0.5260  0.5260  0.4269  0.4269
  0.2279  0.3963  0.3963  0.5512  0.5272  0.3031  0.3031  0.3362  0.3362  0.3313
  0.4335  0.4335  0.3801  0.3801  0.4186

  free energy =  -0.142813743522E+04  energy without entropy=  -0.142806104760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0637
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5588: real time    3.5591
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6941: real time    3.7183

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4109245E-03  (-0.6105756E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      200.0162621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.0956  2.0956  1.7036  1.7036  1.2994  1.2994  1.2644  1.0348  1.0348  0.9214
  0.9214  0.9330  0.9330  0.8107  0.5924  0.5924  0.6706  0.6706  0.4313  0.4313
  0.4199  0.4199  0.2290  0.3279  0.3279  0.3016  0.3016  0.5181  0.5181  0.4439
  0.4439  0.4541  0.3512  0.4207  0.4065  0.3748

  free energy =  -0.142813784614E+04  energy without entropy=  -0.142806136127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    212(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0619
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5183: real time    2.5185
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5818: real time    2.6079

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2025722E-04  (-0.9675071E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      200.0162621 magnetization 

  free energy =  -0.142813786640E+04  energy without entropy=  -0.142806153303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.40668-17043.53273-17166.70640  -279.84959  -230.08319  -111.26495
  Hartree  2565.48520  2679.62707  2531.18524  -146.70531  -223.50472   -68.36153
  E(xc)   -3996.38484 -3999.83115 -3998.29728     0.63186     0.90359     1.44048
  Local    2378.08197  2087.89354  2360.41679   421.94894   448.80809   179.77218
  n-local -2695.48094 -2695.48094 -2695.48094     0.00000     0.00000     0.00000
  augment  1409.52931  1409.52931  1409.52931     0.00000     0.00000     0.00000
  Kinetic 10540.87780 10531.61989 10526.55573    -6.53283     0.11263    -4.88346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.07033    -5.80649    -8.42904   -10.50692    -3.76361    -3.29728
  in kB       0.76032    -4.12469    -5.98764    -7.46368    -2.67351    -2.34225
  external pressure =       -3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     15.54 kB
  Total+kin.    23.754      13.320       9.544      -7.909      -3.339      -2.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.13786640 eV

  energy  without entropy=    -1428.06153303  energy(sigma->0) =    -1428.11242194
 
 d Force =-0.6816212E-01[-0.208E+00, 0.713E-01]  d Energy =-0.6822182E-01 0.597E-04
 d Force = 0.5849721E+01[ 0.369E+01, 0.801E+01]  d Ewald  = 0.5849259E+01 0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.137866  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.739179 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5250: real time    0.5821
    FEWALD:  cpu time    0.0084: real time    0.0088

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4624.31       4591.97

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.9240: real time   16.1488


--------------------------------------- Iteration    213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7603: real time    3.7607
       DOS:  cpu time    0.0020: real time    0.0073
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8879: real time    3.9171

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4628521E-01  (-0.4874306E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0274118 magnetization 

  free energy =  -0.142809156094E+04  energy without entropy=  -0.142803342431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0669
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6508: real time    3.6511
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0601
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7814: real time    3.8142

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7764694E-02  (-0.8484604E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0238770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0929  2.0929  1.8062  1.8062  1.3241  1.3241  1.2662  1.1347  1.1347  0.9469
  0.9469  0.7660  0.7660  0.8630  0.8630  0.8846  0.8010  0.4601  0.4601  0.2318
  0.4161  0.4161  0.3195  0.3195  0.4957  0.4957  0.2926  0.2926  0.5436  0.5436
  0.4340  0.4340  0.3589  0.3706  0.4537  0.4537  0.4155  0.4253

  free energy =  -0.142809932563E+04  energy without entropy=  -0.142804112913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0647
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3219: real time    3.3222
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4522: real time    3.4813

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3425544E-03  (-0.4808451E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0252503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0914  2.0914  1.8731  1.8731  1.4219  1.2930  1.2930  1.1503  1.1503  0.8981
  0.8981  0.9636  0.9636  0.8472  0.8472  0.8241  0.8241  0.5208  0.5208  0.4386
  0.4386  0.2322  0.3991  0.3991  0.3223  0.3223  0.2996  0.2996  0.5400  0.5400
  0.4523  0.4523  0.4972  0.4197  0.4197  0.3476  0.4466  0.4126  0.3764

  free energy =  -0.142809966819E+04  energy without entropy=  -0.142804168200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    213(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1739: real time    2.1741
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2456: real time    2.2649

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2201054E-04  (-0.5457696E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0252503 magnetization 

  free energy =  -0.142809969020E+04  energy without entropy=  -0.142804165242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.82072-17047.57497-17160.48163  -273.39619  -224.77260   -96.29574
  Hartree  2556.30535  2676.99910  2535.87076  -147.15291  -219.67222   -62.37948
  E(xc)   -3996.68783 -3999.89072 -3998.55894     0.53245     0.87047     1.29598
  Local    2396.25705  2094.77498  2350.15409   417.17799   439.90165   160.32612
  n-local -2696.14231 -2696.14231 -2696.14231     0.00000     0.00000     0.00000
  augment  1409.49728  1409.49728  1409.49728     0.00000     0.00000     0.00000
  Kinetic 10542.13277 10532.16257 10527.04292    -7.16094     0.28151    -5.23678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.91012    -5.80555    -8.24930    -9.99960    -3.39118    -2.28990
  in kB       1.35687    -4.12402    -5.85996    -7.10330    -2.40896    -1.62665
  external pressure =       -2.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     15.79 kB
  Total+kin.    24.383      13.026       9.956      -7.665      -3.021      -1.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.09969020 eV

  energy  without entropy=    -1428.04165242  energy(sigma->0) =    -1428.08034427
 
 d Force =-0.3793880E-01[-0.177E+00, 0.101E+00]  d Energy =-0.3817620E-01 0.237E-03
 d Force = 0.6232597E+01[ 0.407E+01, 0.840E+01]  d Ewald  = 0.6232015E+01 0.582E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.099690  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.701003 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5289: real time    0.6234
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4627.69       4592.25

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3071: real time   15.6036


--------------------------------------- Iteration    214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7146: real time    3.7150
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8433: real time    3.8744

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1429810E-01  (-0.4638237E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0336593 magnetization 

  free energy =  -0.142808537008E+04  energy without entropy=  -0.142804358050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6544: real time    3.6547
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8154

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7614987E-02  (-0.8372411E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0334424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1723  1.9588  1.6662  1.6662  1.5855  1.3484  1.3484  0.9807  0.9807  1.0226
  1.0226  0.8469  0.8469  0.8093  0.8093  0.6446  0.6446  0.6035  0.4434  0.4434
  0.4744  0.4744  0.2254  0.4677  0.4677  0.3080  0.3080  0.4820  0.3360  0.3360
  0.4100  0.4100  0.3205  0.3956  0.3716  0.3716

  free energy =  -0.142809298507E+04  energy without entropy=  -0.142805106216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0639
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4210: real time    3.4215
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5591: real time    3.5820

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3403946E-03  (-0.5105897E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0334335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1801  1.9570  1.6603  1.6603  1.6635  1.3321  1.3321  1.0898  1.0898  1.0004
  1.0004  0.8275  0.8275  0.8531  0.8531  0.6427  0.6427  0.5909  0.5909  0.4626
  0.4626  0.2175  0.5415  0.4227  0.4227  0.3041  0.3041  0.3922  0.3922  0.3193
  0.3193  0.4517  0.3915  0.3915  0.3655  0.3835  0.3835

  free energy =  -0.142809332547E+04  energy without entropy=  -0.142805151983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    214(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0642
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1610: real time    2.1612
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2321: real time    2.2537

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1236731E-05  (-0.6255326E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      200.0334335 magnetization 

  free energy =  -0.142809332423E+04  energy without entropy=  -0.142805155245E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.77286-17052.00882-17153.67291  -266.36646  -220.14635   -81.69489
  Hartree  2547.32968  2674.34584  2540.70430  -147.40299  -216.31951   -56.75142
  E(xc)   -3996.92594 -3999.90990 -3998.77189     0.42160     0.83440     1.14130
  Local    2414.72245  2101.94526  2339.16572   411.64525   432.13192   141.47388
  n-local -2696.72075 -2696.72075 -2696.72075     0.00000     0.00000     0.00000
  augment  1409.48007  1409.48007  1409.48007     0.00000     0.00000     0.00000
  Kinetic 10543.10164 10532.65121 10527.39278    -7.79019     0.53959    -5.52065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.58282    -5.84858    -8.05415    -9.49278    -2.95995    -1.35179
  in kB       1.83473    -4.15459    -5.72133    -6.74328    -2.10262    -0.96026
  external pressure =       -2.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     15.99 kB
  Total+kin.    24.860      12.714      10.399      -7.410      -2.667      -1.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.09332423 eV

  energy  without entropy=    -1428.05155245  energy(sigma->0) =    -1428.07940030
 
 d Force =-0.5804473E-02[-0.144E+00, 0.133E+00]  d Energy =-0.6365967E-02 0.561E-03
 d Force = 0.6577878E+01[ 0.441E+01, 0.874E+01]  d Ewald  = 0.6577236E+01 0.643E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.093324  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.694637 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5353: real time    0.5878
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4631.06       4590.14

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3939: real time   15.6127


--------------------------------------- Iteration    215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0623
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7393: real time    3.7398
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8703: real time    3.8942

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1967842E-01  (-0.4188188E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      200.0422448 magnetization 

  free energy =  -0.142811300388E+04  energy without entropy=  -0.142808373267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0624
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6659: real time    3.6663
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8011: real time    3.8250

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7340098E-02  (-0.7976730E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      200.0419969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1683  1.9996  1.8161  1.8161  1.6138  1.5169  1.3031  1.1520  1.1520  1.1248
  0.8658  0.8658  0.8591  0.8591  0.6576  0.6576  0.7775  0.7462  0.4551  0.4551
  0.5304  0.5304  0.5522  0.5522  0.2569  0.2920  0.2920  0.4338  0.4338  0.3142
  0.3142  0.3900  0.3900  0.4327  0.4327  0.3416  0.3416  0.3581  0.3735

  free energy =  -0.142812034398E+04  energy without entropy=  -0.142809097790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0637
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2611: real time    3.2614
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4024: real time    3.4222

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2537405E-03  (-0.4443630E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      200.0408806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1718  2.0533  1.7863  1.7418  1.7418  1.4311  1.0970  1.0970  1.0304  0.8897
  0.8897  0.6966  0.6966  0.8589  0.7650  0.7650  0.4485  0.4485  0.4900  0.4900
  0.5092  0.5092  0.5287  0.2747  0.2747  0.2535  0.3879  0.3879  0.3454  0.3454
  0.4239  0.4239  0.3476  0.3802  0.3968

  free energy =  -0.142812059772E+04  energy without entropy=  -0.142809130073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    215(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0603
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    2.2571: real time    2.2574
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3214: real time    2.3461

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2429518E-04  (-0.5828741E-04)
 number of electron     895.9999928 magnetization 
 augmentation part      200.0408806 magnetization 

  free energy =  -0.142812062202E+04  energy without entropy=  -0.142809114030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5600: real time    0.5601
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.24424-17056.83787-17146.24995  -258.87592  -216.29737   -67.64115
  Hartree  2538.10521  2671.39074  2545.95893  -147.36412  -213.35631   -51.52779
  E(xc)   -3997.09394 -3999.88849 -3998.93288     0.30278     0.79578     0.98153
  Local    2433.97893  2109.70453  2327.13496   405.39487   425.46602   123.43228
  n-local -2697.23196 -2697.23196 -2697.23196     0.00000     0.00000     0.00000
  augment  1409.48526  1409.48526  1409.48526     0.00000     0.00000     0.00000
  Kinetic 10543.76271 10533.06495 10527.59565    -8.41801     0.89237    -5.71771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.13049    -5.94433    -7.87147    -8.96040    -2.49950    -0.47285
  in kB       2.22377    -4.22261    -5.59157    -6.36509    -1.77554    -0.33589
  external pressure =       -2.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     16.15 kB
  Total+kin.    25.214      12.381      10.852      -7.123      -2.298      -1.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.12062202 eV

  energy  without entropy=    -1428.09114030  energy(sigma->0) =    -1428.11079478
 
 d Force = 0.2768614E-01[-0.111E+00, 0.166E+00]  d Energy = 0.2729779E-01 0.388E-03
 d Force = 0.6877668E+01[ 0.471E+01, 0.905E+01]  d Ewald  = 0.6876992E+01 0.676E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0943


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.120622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.721935 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5263: real time    0.5748
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4626.28       4589.44

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3431: real time   15.5445


--------------------------------------- Iteration    216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7070: real time    3.7074
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8363: real time    3.8618

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5533857E-01  (-0.3457540E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      200.0490652 magnetization 

  free energy =  -0.142817593629E+04  energy without entropy=  -0.142815404178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6362: real time    3.6366
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7686: real time    3.7973

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6507793E-02  (-0.7154105E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      200.0445350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.2699  1.9823  1.7648  1.7648  1.6510  1.6510  1.1418  1.0682  1.0682  0.8768
  0.8768  0.8934  0.8934  0.8291  0.7816  0.7398  0.4532  0.4532  0.5048  0.5048
  0.2675  0.2675  0.2398  0.4356  0.4356  0.5206  0.5206  0.5231  0.3510  0.3510
  0.3939  0.3939  0.4601  0.4283  0.4283  0.3695  0.3695

  free energy =  -0.142818244408E+04  energy without entropy=  -0.142816073690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0653
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3726: real time    3.3730
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5136: real time    3.5345

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2666459E-03  (-0.4071217E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      200.0443162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.2287  2.0190  1.8334  1.8334  1.6542  1.6542  1.2646  1.0592  1.0592  0.8729
  0.8729  0.8810  0.8810  0.8260  0.8260  0.7389  0.5853  0.5853  0.4700  0.4700
  0.2617  0.2617  0.2347  0.4444  0.4444  0.5266  0.5266  0.4379  0.4379  0.5134
  0.3309  0.3309  0.4189  0.4189  0.4143  0.4143  0.3693  0.3693

  free energy =  -0.142818271073E+04  energy without entropy=  -0.142816098477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    216(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0722
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.0599: real time    2.0601
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.1251: real time    2.1607

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2159020E-04  (-0.4161064E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      200.0443162 magnetization 

  free energy =  -0.142818273232E+04  energy without entropy=  -0.142816100204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0647: real time    0.0647
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.19226-17062.05610-17138.20725  -251.03439  -213.29399   -54.30979
  Hartree  2528.56594  2668.44425  2551.30597  -147.11917  -210.97107   -46.66278
  E(xc)   -3997.20253 -3999.83885 -3999.04856     0.17591     0.75856     0.82072
  Local    2453.89577  2117.59609  2314.32135   398.57812   420.20540   106.26780
  n-local -2697.61881 -2697.61881 -2697.61881     0.00000     0.00000     0.00000
  augment  1409.47001  1409.47001  1409.47001     0.00000     0.00000     0.00000
  Kinetic 10544.10628 10533.38525 10527.63004    -9.03506     1.31489    -5.82630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.39294    -6.24965    -7.77873    -8.43458    -1.98620     0.28964
  in kB       2.41020    -4.43949    -5.52568    -5.99158    -1.41092     0.20575
  external pressure =       -2.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     16.17 kB
  Total+kin.    25.329      11.919      11.259      -6.826      -1.899      -0.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.18273232 eV

  energy  without entropy=    -1428.16100204  energy(sigma->0) =    -1428.17548889
 
 d Force = 0.6217959E-01[-0.755E-01, 0.200E+00]  d Energy = 0.6211030E-01 0.693E-04
 d Force = 0.7123723E+01[ 0.495E+01, 0.930E+01]  d Ewald  = 0.7123036E+01 0.686E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.182732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.784045 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5402: real time    0.5881
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4626.28       4584.66

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2034: real time   15.4312


--------------------------------------- Iteration    217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0668
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7172: real time    3.7176
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8517: real time    3.8779

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9002323E-01  (-0.3435556E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      200.0455372 magnetization 

  free energy =  -0.142827273396E+04  energy without entropy=  -0.142825402568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0700
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6507: real time    3.6511
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.8175

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6934393E-02  (-0.7585708E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      200.0456444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.2217  2.1460  1.7647  1.6720  1.3224  1.3224  1.1406  1.1406  0.9241  0.9241
  0.7571  0.7571  0.7748  0.7748  0.8029  0.8029  0.5295  0.5295  0.6138  0.4790
  0.4790  0.2621  0.2621  0.2386  0.4773  0.4773  0.4538  0.4538  0.3518  0.3518
  0.3321  0.3743  0.3743  0.4455  0.4282

  free energy =  -0.142827966835E+04  energy without entropy=  -0.142826090544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.3029: real time    3.3033
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4459: real time    3.4684

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2666517E-03  (-0.4092576E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      200.0451553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1700  2.1700  1.7596  1.6942  1.3628  1.3628  1.1498  1.1498  0.9285  0.9285
  0.8943  0.8943  0.7960  0.7960  0.7250  0.7250  0.5251  0.5251  0.5326  0.5326
  0.6246  0.2579  0.2579  0.2423  0.4283  0.4283  0.4878  0.4878  0.4991  0.3569
  0.3569  0.4448  0.4231  0.3795  0.3795  0.3437

  free energy =  -0.142827993501E+04  energy without entropy=  -0.142826121833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    217(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1383: real time    2.1385
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2119: real time    2.2318

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2612009E-04  (-0.4445025E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      200.0451553 magnetization 

  free energy =  -0.142827996113E+04  energy without entropy=  -0.142826119537E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0372: real time    0.0373
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.54987-17067.64828-17129.56242  -242.94264  -211.17786   -41.86899
  Hartree  2518.86619  2665.02479  2556.95844  -146.73759  -209.15592   -42.31797
  E(xc)   -3997.23845 -3999.74980 -3999.11436     0.03813     0.71714     0.66116
  Local    2474.23494  2126.11352  2300.46689   391.33370   416.34499    90.31648
  n-local -2697.84474 -2697.84474 -2697.84474     0.00000     0.00000     0.00000
  augment  1409.46290  1409.46290  1409.46290     0.00000     0.00000     0.00000
  Kinetic 10544.12568 10533.57409 10527.52782    -9.62255     1.82839    -5.85093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.42517    -6.69898    -7.73694    -7.93095    -1.44326     0.93975
  in kB       2.43310    -4.75867    -5.49600    -5.63381    -1.02523     0.66756
  external pressure =       -2.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     16.09 kB
  Total+kin.    25.242      11.377      11.645      -6.529      -1.489      -0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.27996113 eV

  energy  without entropy=    -1428.26119537  energy(sigma->0) =    -1428.27370587
 
 d Force = 0.9765915E-01[-0.395E-01, 0.235E+00]  d Energy = 0.9722881E-01 0.430E-03
 d Force = 0.7306070E+01[ 0.513E+01, 0.949E+01]  d Ewald  = 0.7305374E+01 0.696E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.279961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.881274 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    0.5905
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4628.53       4585.08

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.2712: real time   15.4785


--------------------------------------- Iteration    218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0632
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7230: real time    3.7234
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8591: real time    3.8799

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1261353E+00  (-0.2944315E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      200.0462257 magnetization 

  free energy =  -0.142840607035E+04  energy without entropy=  -0.142838644099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0666
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6563: real time    3.6567
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7895: real time    3.8196

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6087836E-02  (-0.6695033E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      200.0436901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.1632  2.1632  1.7259  1.7259  1.4461  1.2683  1.2683  1.2029  0.9867  0.9867
  0.9068  0.9068  0.7691  0.7691  0.7650  0.7650  0.7298  0.5267  0.5267  0.1725
  0.5470  0.5470  0.4478  0.4478  0.5094  0.5094  0.2705  0.3032  0.3032  0.4834
  0.4239  0.4239  0.3619  0.3619  0.4257  0.4257  0.3562  0.3562

  free energy =  -0.142841215819E+04  energy without entropy=  -0.142839259143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0672
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.3505: real time    3.3509
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4928: real time    3.5159

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2190607E-03  (-0.3649717E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      200.0433454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1743  2.1743  1.7648  1.7070  1.4558  1.3701  1.3701  1.1845  1.0037  1.0037
  0.9641  0.9641  0.9139  0.7907  0.7907  0.6254  0.6254  0.5095  0.5095  0.6813
  0.6434  0.1708  0.5053  0.5053  0.2245  0.4868  0.4868  0.4151  0.4151  0.2926
  0.2926  0.4862  0.3520  0.3520  0.3805  0.3805  0.4322  0.4140  0.4140

  free energy =  -0.142841237725E+04  energy without entropy=  -0.142839276572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    218(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.0965: real time    2.0967
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1691: real time    2.1917

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1982042E-04  (-0.3573565E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      200.0433454 magnetization 

  free energy =  -0.142841239707E+04  energy without entropy=  -0.142839277806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5668: real time    0.5671
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.22200-17073.58935-17120.36227  -234.68860  -209.96257   -30.47591
  Hartree  2509.34629  2661.10080  2562.84187  -146.09913  -208.01185   -38.58399
  E(xc)   -3997.21021 -3999.62806 -3999.13276    -0.10634     0.67468     0.51236
  Local    2494.56554  2135.29341  2285.71599   383.63037   414.00718    75.85347
  n-local -2697.91503 -2697.91503 -2697.91503     0.00000     0.00000     0.00000
  augment  1409.44332  1409.44332  1409.44332     0.00000     0.00000     0.00000
  Kinetic 10543.83031 10533.58851 10527.28262   -10.18101     2.40788    -5.82426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.20674    -7.33787    -7.75773    -7.44471    -0.88467     1.48166
  in kB       2.27793    -5.21252    -5.51077    -5.28841    -0.62844     1.05251
  external pressure =       -2.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     15.89 kB
  Total+kin.    24.939      10.724      12.002      -6.228      -1.079      -0.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.41239707 eV

  energy  without entropy=    -1428.39277806  energy(sigma->0) =    -1428.40585740
 
 d Force = 0.1328364E+00[-0.416E-02, 0.270E+00]  d Energy = 0.1324359E+00 0.400E-03
 d Force = 0.7413601E+01[ 0.523E+01, 0.960E+01]  d Ewald  = 0.7412958E+01 0.642E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.412397  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.013710 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5361: real time    0.5931
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4626.84       4585.78

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2808: real time   15.5082


--------------------------------------- Iteration    219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0662
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6660: real time    3.6665
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7963: real time    3.8225

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1572287E+00  (-0.3831224E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      200.0400160 magnetization 

  free energy =  -0.142856960595E+04  energy without entropy=  -0.142854629544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0736
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6983: real time    3.6985
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8672

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8359058E-02  (-0.8997751E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      200.0368063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1615  2.0370  2.0370  1.6291  1.6291  1.4900  1.0923  1.0923  0.9396  0.9396
  0.9343  0.8348  0.8348  0.6725  0.6725  0.5157  0.5157  0.6014  0.6014  0.5117
  0.5117  0.4071  0.4071  0.4463  0.4463  0.2832  0.2832  0.2833  0.4964  0.3839
  0.3839  0.3447  0.3447  0.4378  0.4378  0.4031

  free energy =  -0.142857796500E+04  energy without entropy=  -0.142855466459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0701: real time    0.0964
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3301: real time    3.3303
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4947: real time    3.5221

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3540969E-03  (-0.4840864E-03)
 number of electron     896.0000002 magnetization 
 augmentation part      200.0385153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1926  2.0040  2.0040  1.6434  1.6434  1.4653  1.0599  1.0599  0.9879  0.9879
  0.9936  0.8382  0.8382  0.6722  0.6722  0.6463  0.6463  0.5172  0.5172  0.5018
  0.5018  0.4998  0.4998  0.2633  0.2917  0.2917  0.3531  0.3531  0.4172  0.4172
  0.3461  0.3461  0.4678  0.4678  0.3829  0.4104  0.4104

  free energy =  -0.142857831910E+04  energy without entropy=  -0.142855498502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    219(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2002: real time    2.2004
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2743: real time    2.2962

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2832526E-04  (-0.4964780E-04)
 number of electron     896.0000002 magnetization 
 augmentation part      200.0385153 magnetization 

  free energy =  -0.142857834743E+04  energy without entropy=  -0.142855504425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17294.08694-17079.84274-17110.67824  -226.34551  -209.63408   -20.27397
  Hartree  2499.66964  2656.97714  2569.32823  -145.19090  -207.42764   -35.39670
  E(xc)   -3997.11265 -3999.46811 -3999.09718    -0.26014     0.62888     0.37921
  Local    2515.09990  2144.82696  2269.79574   375.48539   413.06503    62.94905
  n-local -2697.83713 -2697.83713 -2697.83713     0.00000     0.00000     0.00000
  augment  1409.42118  1409.42118  1409.42118     0.00000     0.00000     0.00000
  Kinetic 10543.25507 10533.41843 10526.89843   -10.67412     3.04746    -5.78406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.77759    -8.13575    -7.80046    -6.98528    -0.32034     1.87352
  in kB       1.97309    -5.77930    -5.54112    -4.96205    -0.22756     1.33087
  external pressure =       -3.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     15.60 kB
  Total+kin.    24.449       9.983      12.355      -5.932      -0.676       0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.57834743 eV

  energy  without entropy=    -1428.55504425  energy(sigma->0) =    -1428.57057970
 
 d Force = 0.1664560E+00[ 0.295E-01, 0.303E+00]  d Energy = 0.1659504E+00 0.506E-03
 d Force = 0.7434508E+01[ 0.524E+01, 0.963E+01]  d Ewald  = 0.7433923E+01 0.585E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.578347  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.179660 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5420: real time    0.6108
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4625.58       4588.59

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3852: real time   15.6415


--------------------------------------- Iteration    220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0694
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7377: real time    3.7381
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8683: real time    3.8976

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1897921E+00  (-0.3240670E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      200.0324914 magnetization 

  free energy =  -0.142876811117E+04  energy without entropy=  -0.142873939589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0720
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7111: real time    3.7115
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8427: real time    3.8784

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7115550E-02  (-0.7743094E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      200.0301927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1728  2.0568  2.0568  1.6342  1.6342  1.4250  1.1116  1.1116  1.0776  1.0776
  0.9195  0.9195  0.8880  0.8210  0.8210  0.6689  0.6689  0.5186  0.5186  0.5892
  0.5892  0.5382  0.5382  0.3987  0.3987  0.2370  0.3843  0.3843  0.2965  0.2965
  0.4650  0.4650  0.3577  0.3577  0.3281  0.3619  0.3619  0.4307  0.4243

  free energy =  -0.142877522672E+04  energy without entropy=  -0.142874660517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0767
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.3424: real time    3.3428
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4733: real time    3.5147

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2707267E-03  (-0.4168049E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      200.0301658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1820  2.1061  2.1061  1.8316  1.3020  1.3020  1.2583  1.1283  1.1283  0.9327
  0.9327  0.8665  0.6661  0.6661  0.7103  0.7103  0.5788  0.5788  0.5108  0.5108
  0.4461  0.4461  0.2550  0.3760  0.3760  0.2824  0.4721  0.3298  0.3298  0.4137
  0.4137  0.3975  0.3975  0.3721  0.3942

  free energy =  -0.142877549745E+04  energy without entropy=  -0.142874684246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    220(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2000: real time    2.2002
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2646: real time    2.2990

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6438320E-05  (-0.4786059E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      200.0301658 magnetization 

  free energy =  -0.142877550389E+04  energy without entropy=  -0.142874676720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5682: real time    0.5685
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.00134-17086.35790-17100.60738  -217.97162  -210.15203   -11.38795
  Hartree  2490.46335  2652.58181  2575.92528  -143.99759  -207.59474   -32.88794
  E(xc)   -3996.94394 -3999.26647 -3999.00534    -0.42427     0.58259     0.26098
  Local    2535.11796  2154.80634  2253.31462   366.93655   413.74628    51.87135
  n-local -2697.58063 -2697.58063 -2697.58063     0.00000     0.00000     0.00000
  augment  1409.41981  1409.41981  1409.41981     0.00000     0.00000     0.00000
  Kinetic 10542.40255 10533.03925 10526.38032   -11.07625     3.72575    -5.74730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.24628    -8.98927    -7.78480    -6.53317     0.30784     2.10913
  in kB       1.59566    -6.38560    -5.53000    -4.64089     0.21868     1.49824
  external pressure =       -3.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     15.28 kB
  Total+kin.    23.851       9.227      12.760      -5.625      -0.242       0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.77550389 eV

  energy  without entropy=    -1428.74676720  energy(sigma->0) =    -1428.76592499
 
 d Force = 0.1975498E+00[ 0.605E-01, 0.335E+00]  d Energy = 0.1971565E+00 0.393E-03
 d Force = 0.7359212E+01[ 0.516E+01, 0.956E+01]  d Ewald  = 0.7358665E+01 0.547E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.775504  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.376816 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5277: real time    0.5880
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4624.73       4588.45

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4100: real time   15.6865


--------------------------------------- Iteration    221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7206: real time    3.7209
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8507: real time    3.8787

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2173484E+00  (-0.3411562E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      200.0226191 magnetization 

  free energy =  -0.142899284585E+04  energy without entropy=  -0.142895763605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0714
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6602: real time    3.6606
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7905: real time    3.8275

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7135652E-02  (-0.7811259E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      200.0211014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.1228  2.1228  2.1071  1.8400  1.4567  1.4567  1.1881  1.1881  1.2382  1.0384
  1.0384  0.9006  0.6928  0.6928  0.7097  0.7097  0.4851  0.4851  0.5967  0.5967
  0.5380  0.5380  0.3837  0.3837  0.2684  0.2684  0.5097  0.4776  0.4776  0.3846
  0.3846  0.4027  0.4027  0.3430  0.3430  0.3677  0.3677

  free energy =  -0.142899998150E+04  energy without entropy=  -0.142896459855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0704
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3682: real time    3.3685
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5070: real time    3.5338

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2344744E-03  (-0.4488037E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      200.0206937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1192  2.1192  2.0899  1.8834  1.4541  1.4541  1.2247  1.2247  1.2441  1.0455
  1.0455  0.8890  0.6856  0.6856  0.7425  0.7425  0.6465  0.6465  0.5353  0.5353
  0.5308  0.5308  0.5062  0.5062  0.4084  0.4084  0.5084  0.2710  0.2710  0.3756
  0.3756  0.4488  0.3253  0.3253  0.3907  0.3907  0.3757  0.3757

  free energy =  -0.142900021598E+04  energy without entropy=  -0.142896510212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    221(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0780
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2483: real time    2.2485
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3098: real time    2.3538

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2423011E-04  (-0.5396773E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      200.0206937 magnetization 

  free energy =  -0.142900024021E+04  energy without entropy=  -0.142896511476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5545: real time    0.5548
    STRESS:  cpu time    0.2026: real time    0.2027
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.80523-17093.07501-17090.27038  -209.60965  -211.45479    -3.92353
  Hartree  2481.59610  2648.12258  2582.59200  -142.73249  -208.16743   -30.85015
  E(xc)   -3996.70870 -3999.02680 -3998.86065    -0.59604     0.53121     0.16487
  Local    2554.53816  2164.96651  2236.44446   358.21928   415.57078    42.52121
  n-local -2697.15679 -2697.15679 -2697.15679     0.00000     0.00000     0.00000
  augment  1409.43007  1409.43007  1409.43007     0.00000     0.00000     0.00000
  Kinetic 10541.30129 10532.48154 10525.74617   -11.36642     4.45598    -5.75936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.56342    -9.88940    -7.70661    -6.08532     0.93574     2.15304
  in kB       1.11059    -7.02502    -5.47445    -4.32276     0.66471     1.52943
  external pressure =       -3.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     14.93 kB
  Total+kin.    23.113       8.461      13.215      -5.309       0.176       0.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.00024021 eV

  energy  without entropy=    -1428.96511476  energy(sigma->0) =    -1428.98853173
 
 d Force = 0.2252444E+00[ 0.880E-01, 0.363E+00]  d Energy = 0.2247363E+00 0.508E-03
 d Force = 0.7184249E+01[ 0.498E+01, 0.939E+01]  d Ewald  = 0.7183741E+01 0.509E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.000240  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.601553 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5318: real time    0.5957
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4622.06       4587.61

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4164: real time   15.6918


--------------------------------------- Iteration    222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0675
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6828: real time    3.6831
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8144: real time    3.8408

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2386796E+00  (-0.4299839E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      200.0097203 magnetization 

  free energy =  -0.142923889557E+04  energy without entropy=  -0.142919702062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6399: real time    3.6402
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.8052

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8899966E-02  (-0.9637152E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      200.0070131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.1601  2.1601  2.0298  1.7702  1.5729  1.4083  1.4083  1.0386  1.0386  1.0089
  0.8313  0.8313  0.7959  0.7959  0.6715  0.6715  0.5620  0.5620  0.4737  0.4737
  0.5975  0.3841  0.3841  0.4682  0.4682  0.2723  0.3012  0.3012  0.3848  0.3848
  0.4826  0.3844  0.3844  0.3756  0.4175

  free energy =  -0.142924779554E+04  energy without entropy=  -0.142920615211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0704
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3919: real time    3.3922
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5224: real time    3.5565

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3651876E-03  (-0.5544943E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      200.0074210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1699  2.1699  1.9985  1.7756  1.7756  1.6690  1.1327  1.0684  1.0684  0.9534
  0.8295  0.8295  0.8012  0.8012  0.6407  0.6407  0.6791  0.5686  0.5686  0.4739
  0.4739  0.4060  0.4060  0.4709  0.4709  0.2867  0.2867  0.4252  0.4252  0.2996
  0.3484  0.3484  0.4433  0.4433  0.3685  0.3685

  free energy =  -0.142924816072E+04  energy without entropy=  -0.142920624352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    222(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0734
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2490: real time    2.2492
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3250: real time    2.3512

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2153948E-04  (-0.6329068E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      200.0074210 magnetization 

  free energy =  -0.142924818226E+04  energy without entropy=  -0.142920633368E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.32661-17099.92753-17079.80462  -201.28828  -213.46230     2.03619
  Hartree  2473.07630  2643.27223  2589.42314  -141.08894  -209.61040   -29.79072
  E(xc)   -3996.43133 -3998.76734 -3998.67612    -0.77483     0.46866     0.09516
  Local    2573.10271  2175.47305  2219.08226   349.05563   418.96592    35.59002
  n-local -2696.58493 -2696.58493 -2696.58493     0.00000     0.00000     0.00000
  augment  1409.40257  1409.40257  1409.40257     0.00000     0.00000     0.00000
  Kinetic 10539.95666 10531.72854 10524.93944   -11.50172     5.25253    -5.83296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.56389   -11.03490    -7.84975    -5.59815     1.61442     2.09770
  in kB       0.40056    -7.83873    -5.57613    -3.97669     1.14681     1.49012
  external pressure =       -4.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     14.39 kB
  Total+kin.    22.122       7.544      13.515      -4.953       0.614       0.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.24818226 eV

  energy  without entropy=    -1429.20633368  energy(sigma->0) =    -1429.23423274
 
 d Force = 0.2485428E+00[ 0.111E+00, 0.386E+00]  d Energy = 0.2479421E+00 0.601E-03
 d Force = 0.6908543E+01[ 0.470E+01, 0.912E+01]  d Ewald  = 0.6908048E+01 0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.248182  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.849495 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5377: real time    0.5957
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4622.34       4586.20

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4122: real time   15.6606


--------------------------------------- Iteration    223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0639
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7316: real time    3.7319
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8588: real time    3.8852

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2567948E+00  (-0.4866736E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.9919511 magnetization 

  free energy =  -0.142950495552E+04  energy without entropy=  -0.142945644884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6674: real time    3.6678
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8074: real time    3.8294

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9375528E-02  (-0.1001290E-01)
 number of electron     896.0000118 magnetization 
 augmentation part      199.9894941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.1769  2.1769  1.9686  1.9686  1.6807  1.6807  1.1069  1.1069  1.1439  1.1439
  1.1224  0.8319  0.8319  0.6465  0.6465  0.6488  0.6488  0.7235  0.7235  0.4777
  0.4777  0.5127  0.5127  0.4788  0.4788  0.4140  0.4140  0.2538  0.2825  0.3441
  0.3441  0.4490  0.4002  0.4002  0.3454  0.3454  0.3793  0.3424

  free energy =  -0.142951433105E+04  energy without entropy=  -0.142946620260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0754
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3467: real time    3.3470
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4941: real time    3.5169

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3443777E-03  (-0.5473178E-03)
 number of electron     896.0000118 magnetization 
 augmentation part      199.9902708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1798  2.1798  1.8959  1.8959  1.7001  1.7001  1.2067  1.2067  1.0895  1.0895
  1.1471  0.8894  0.8894  0.6783  0.6783  0.7239  0.7239  0.6713  0.6713  0.4765
  0.4765  0.5161  0.5161  0.2499  0.2801  0.2801  0.4431  0.4431  0.3199  0.3199
  0.3956  0.3956  0.4320  0.4320  0.4489  0.4489  0.3680  0.3680  0.3830

  free energy =  -0.142951467543E+04  energy without entropy=  -0.142946620481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    223(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0672
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2545: real time    2.2549
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3241: real time    2.3499

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2478745E-04  (-0.5942694E-04)
 number of electron     896.0000118 magnetization 
 augmentation part      199.9902708 magnetization 

  free energy =  -0.142951470022E+04  energy without entropy=  -0.142946623464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.38994-17106.84250-17069.36102  -193.02128  -216.08339     6.43160
  Hartree  2464.91548  2638.17736  2596.04489  -139.26122  -211.61297   -29.47938
  E(xc)   -3996.11331 -3998.48637 -3998.45288    -0.96169     0.39842     0.04702
  Local    2590.61743  2186.16403  2201.79035   339.59010   423.52477    30.83979
  n-local -2695.91958 -2695.91958 -2695.91958     0.00000     0.00000     0.00000
  augment  1409.34835  1409.34835  1409.34835     0.00000     0.00000     0.00000
  Kinetic 10538.47336 10530.86398 10524.05445   -11.46084     6.09957    -5.95020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.69970   -12.32620    -8.12691    -5.11493     2.32640     1.88884
  in kB      -0.49704    -8.75602    -5.77302    -3.63344     1.65257     1.34175
  external pressure =       -5.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     13.73 kB
  Total+kin.    20.919       6.545      13.720      -4.588       1.059       0.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.51470022 eV

  energy  without entropy=    -1429.46623464  energy(sigma->0) =    -1429.49854503
 
 d Force = 0.2669186E+00[ 0.129E+00, 0.405E+00]  d Energy = 0.2665180E+00 0.401E-03
 d Force = 0.6534628E+01[ 0.432E+01, 0.875E+01]  d Ewald  = 0.6534134E+01 0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1533


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0185

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.514700  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.116013 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5322: real time    0.6734
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4620.09       4583.25

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4350: real time   15.8184


--------------------------------------- Iteration    224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0623
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7784: real time    3.7788
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9070: real time    3.9303

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2699313E+00  (-0.5234072E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9732542 magnetization 

  free energy =  -0.142978460676E+04  energy without entropy=  -0.142972954479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0601: real time    0.8424
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6749: real time    3.6752
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8296: real time    4.6130

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9434264E-02  (-0.1018338E-01)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9747082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8188
  2.3048  2.1362  2.1362  1.8413  1.6543  1.6543  1.3191  1.3191  1.1587  1.1587
  0.8445  0.8445  0.7070  0.7070  0.6451  0.6451  0.5518  0.5518  0.4097  0.4097
  0.4840  0.4840  0.5268  0.5268  0.5274  0.3760  0.3760  0.3023  0.3023  0.2913
  0.4207  0.3754  0.3754  0.3558  0.3829  0.3701

  free energy =  -0.142979404102E+04  energy without entropy=  -0.142973863576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0618
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.5066: real time    3.5069
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6377: real time    3.6647

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3732881E-03  (-0.6197559E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9726625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.3097  2.1200  2.1200  1.8552  1.6320  1.6320  1.4211  1.4211  1.1571  1.1571
  0.8581  0.8581  0.7304  0.7304  0.6529  0.6529  0.5392  0.5392  0.4541  0.4541
  0.5462  0.5462  0.2418  0.5497  0.2999  0.2999  0.4619  0.4619  0.3896  0.3896
  0.3210  0.3693  0.3693  0.3970  0.3970  0.3807  0.4300

  free energy =  -0.142979441431E+04  energy without entropy=  -0.142973925818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    224(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0655
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3389: real time    2.3391
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4017: real time    2.4323

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2822152E-04  (-0.7052078E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9726625 magnetization 

  free energy =  -0.142979444253E+04  energy without entropy=  -0.142973924856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.82596-17113.74173-17059.09852  -184.81270  -219.21902     9.22732
  Hartree  2457.78873  2632.96430  2602.96329  -137.04124  -214.10510   -29.84473
  E(xc)   -3995.74861 -3998.17985 -3998.18718    -1.15394     0.32157     0.01659
  Local    2606.45745  2197.04444  2184.36619   329.62897   429.08439    28.22363
  n-local -2695.21825 -2695.21825 -2695.21825     0.00000     0.00000     0.00000
  augment  1409.29872  1409.29872  1409.29872     0.00000     0.00000     0.00000
  Kinetic 10536.84715 10529.90963 10523.09451   -11.20894     6.99877    -6.09676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.03225   -13.55422    -8.41272    -4.58785     3.08062     1.52605
  in kB      -1.44363    -9.62835    -5.97605    -3.25901     2.18834     1.08404
  external pressure =       -5.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     13.06 kB
  Total+kin.    19.648       5.611      13.914      -4.182       1.517       0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.79444253 eV

  energy  without entropy=    -1429.73924856  energy(sigma->0) =    -1429.77604454
 
 d Force = 0.2803378E+00[ 0.142E+00, 0.419E+00]  d Energy = 0.2797423E+00 0.595E-03
 d Force = 0.6073597E+01[ 0.386E+01, 0.829E+01]  d Ewald  = 0.6073036E+01 0.561E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.794443  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.395755 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5291: real time    0.5847
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36837.84 KBytes
  max/ min on nodes  :       4619.25       4581.42

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.7160: real time   16.7051


--------------------------------------- Iteration    225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0662
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7515: real time    3.7518
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8805: real time    3.9080

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2789757E+00  (-0.5226996E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.9564958 magnetization 

  free energy =  -0.143007339005E+04  energy without entropy=  -0.143001140208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0712
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6815: real time    3.6818
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8474

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9392872E-02  (-0.1002969E-01)
 number of electron     896.0000250 magnetization 
 augmentation part      199.9538385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.3089  2.1298  2.1298  1.8722  1.5669  1.5669  1.3373  1.3373  1.2856  1.2856
  0.9129  0.9129  0.8637  0.8637  0.6672  0.6672  0.7067  0.7067  0.5110  0.5110
  0.4160  0.4160  0.4820  0.4820  0.5098  0.5098  0.2508  0.2901  0.2901  0.3106
  0.3754  0.3754  0.3972  0.3972  0.4434  0.4065  0.3648  0.3648  0.3853

  free energy =  -0.143008278293E+04  energy without entropy=  -0.143002079597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3698: real time    3.3702
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    3.5074: real time    3.5359

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3596074E-03  (-0.5562884E-03)
 number of electron     896.0000250 magnetization 
 augmentation part      199.9536044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2455  1.9735  1.9735  1.9020  1.4252  1.4252  1.2017  1.2017  1.1183  0.8391
  0.8391  0.9184  0.9184  0.7396  0.7047  0.7047  0.6081  0.6081  0.4528  0.4528
  0.4746  0.4746  0.4715  0.4715  0.2997  0.2997  0.2780  0.3778  0.3778  0.3192
  0.3192  0.3569  0.3569  0.4104  0.4171

  free energy =  -0.143008314253E+04  energy without entropy=  -0.143002113958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    225(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.1056
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3497: real time    2.3518
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4308: real time    2.4848

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3026816E-04  (-0.6940152E-04)
 number of electron     896.0000250 magnetization 
 augmentation part      199.9536044 magnetization 

  free energy =  -0.143008317280E+04  energy without entropy=  -0.143002115596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17354.47456-17120.54967-17049.17813  -176.65685  -222.76747    10.41001
  Hartree  2451.39446  2627.58521  2609.90786  -134.73319  -217.10106   -31.06884
  E(xc)   -3995.35437 -3997.85436 -3997.88547    -1.34476     0.24322    -0.00066
  Local    2620.72889  2208.05551  2167.21277   319.48591   435.59071    27.98692
  n-local -2694.52547 -2694.52547 -2694.52547     0.00000     0.00000     0.00000
  augment  1409.26372  1409.26372  1409.26372     0.00000     0.00000     0.00000
  Kinetic 10535.14165 10528.87240 10522.08075   -10.76736     7.93079    -6.24564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.45717   -14.78414    -8.75546    -4.01625     3.89619     1.08179
  in kB      -2.45583   -10.50204    -6.21951    -2.85298     2.76769     0.76846
  external pressure =       -6.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     12.35 kB
  Total+kin.    18.296       4.693      14.061      -3.735       2.002       0.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.08317280 eV

  energy  without entropy=    -1430.02115596  energy(sigma->0) =    -1430.06250052
 
 d Force = 0.2891962E+00[ 0.150E+00, 0.428E+00]  d Energy = 0.2887303E+00 0.466E-03
 d Force = 0.5536982E+01[ 0.333E+01, 0.775E+01]  d Ewald  = 0.5536352E+01 0.630E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1527


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0098

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.083173  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.684485 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5343: real time    0.6253
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4619.95       4583.25

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5817: real time   16.0311


--------------------------------------- Iteration    226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0841
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7956: real time    3.7960
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9244: real time    3.9702

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2844857E+00  (-0.5281908E-02)
 number of electron     896.0000226 magnetization 
 augmentation part      199.9393987 magnetization 

  free energy =  -0.143036762826E+04  energy without entropy=  -0.143029853337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0696
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6857: real time    3.6861
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8496

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9307728E-02  (-0.9875149E-02)
 number of electron     896.0000226 magnetization 
 augmentation part      199.9343579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.3100  2.0023  2.0023  1.6828  1.6828  1.4743  1.2572  1.2572  1.2750  1.2750
  0.8624  0.8624  0.7702  0.7702  0.7353  0.7353  0.7892  0.5835  0.5835  0.4835
  0.4835  0.4574  0.4574  0.3167  0.3167  0.2922  0.3180  0.3180  0.3371  0.3371
  0.3724  0.3724  0.4297  0.4297  0.4411  0.4123  0.3884

  free energy =  -0.143037693599E+04  energy without entropy=  -0.143030800959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0674
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4478: real time    3.4481
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5787: real time    3.6106

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3655168E-03  (-0.5670496E-03)
 number of electron     896.0000226 magnetization 
 augmentation part      199.9360600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.3488  2.0183  2.0183  1.6673  1.6673  1.3846  1.3846  1.3332  1.2481  1.2481
  0.9163  0.9163  0.7938  0.7938  0.7837  0.7383  0.7383  0.5080  0.5080  0.5868
  0.5868  0.4618  0.4618  0.4282  0.4282  0.3141  0.3141  0.2862  0.4317  0.4317
  0.3212  0.3212  0.3374  0.3374  0.3700  0.3700  0.4028  0.4028

  free energy =  -0.143037730151E+04  energy without entropy=  -0.143030840277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    226(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0701
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2534: real time    2.2537
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3177: real time    2.3520

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2799056E-04  (-0.6149206E-04)
 number of electron     896.0000226 magnetization 
 augmentation part      199.9360600 magnetization 

  free energy =  -0.143037732950E+04  energy without entropy=  -0.143030847882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0430
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.19178-17127.19275-17039.76263  -168.54335  -226.62820     9.98869
  Hartree  2445.91141  2622.37097  2616.58143  -131.82463  -220.48835   -33.14697
  E(xc)   -3994.94156 -3997.51671 -3997.55602    -1.53201     0.16404    -0.01201
  Local    2633.14503  2218.86908  2150.80880   308.62030   442.84194    30.04881
  n-local -2693.82502 -2693.82502 -2693.82502     0.00000     0.00000     0.00000
  augment  1409.22197  1409.22197  1409.22197     0.00000     0.00000     0.00000
  Kinetic 10533.39107 10527.74585 10521.04728   -10.12858     8.85226    -6.37047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.92036   -15.95811    -9.11568    -3.40827     4.74169     0.50804
  in kB      -3.49522   -11.33597    -6.47540    -2.42109     3.36830     0.36089
  external pressure =       -7.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     11.64 kB
  Total+kin.    16.908       3.832      14.186      -3.251       2.495       0.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.37732950 eV

  energy  without entropy=    -1430.30847882  energy(sigma->0) =    -1430.35437927
 
 d Force = 0.2946455E+00[ 0.156E+00, 0.433E+00]  d Energy = 0.2941567E+00 0.489E-03
 d Force = 0.4945759E+01[ 0.275E+01, 0.714E+01]  d Ewald  = 0.4945032E+01 0.727E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.377329  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.978642 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5264: real time    0.6072
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4621.50       4584.52

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5991: real time   15.9056


--------------------------------------- Iteration    227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0668
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7871: real time    3.7874
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9175: real time    3.9447

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2864760E+00  (-0.6700903E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9188320 magnetization 

  free energy =  -0.143066377748E+04  energy without entropy=  -0.143058859374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6502: real time    3.6506
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8136

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1011747E-01  (-0.1070662E-01)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9146617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1532  1.9343  1.9343  1.6048  1.6048  1.3363  1.3363  1.1414  0.9440  0.9440
  0.8265  0.8265  0.8101  0.6401  0.6401  0.6731  0.6731  0.4331  0.4331  0.6225
  0.4761  0.4761  0.3196  0.3196  0.2852  0.2852  0.3652  0.3652  0.4604  0.3436
  0.3770  0.3924  0.3924  0.4156  0.3998

  free energy =  -0.143067389495E+04  energy without entropy=  -0.143059870880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0733
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4647: real time    3.4651
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6032: real time    3.6320

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4224565E-03  (-0.6016020E-03)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9170662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1536  1.8764  1.8764  1.6865  1.6865  1.3976  1.3976  1.2110  0.9214  0.9214
  0.9523  0.9523  0.6237  0.6237  0.7189  0.6492  0.6492  0.4489  0.4489  0.6336
  0.4505  0.4505  0.5072  0.5072  0.3231  0.3231  0.4641  0.2864  0.2864  0.3595
  0.3595  0.4042  0.3886  0.3886  0.3455  0.3455

  free energy =  -0.143067431741E+04  energy without entropy=  -0.143059908237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    227(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0708
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3081: real time    2.3084
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3715: real time    2.4061

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3273070E-04  (-0.6780941E-04)
 number of electron     896.0000125 magnetization 
 augmentation part      199.9170662 magnetization 

  free energy =  -0.143067435014E+04  energy without entropy=  -0.143059906543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.85320-17133.60248-17031.01089  -160.46040  -230.70713     7.99316
  Hartree  2441.14473  2617.03423  2623.04573  -128.83882  -224.34397   -36.20807
  E(xc)   -3994.51271 -3997.16350 -3997.20066    -1.71044     0.08767    -0.02171
  Local    2643.69450  2229.63643  2135.16689   297.55100   450.81875    34.57460
  n-local -2693.19310 -2693.19310 -2693.19310     0.00000     0.00000     0.00000
  augment  1409.17695  1409.17695  1409.17695     0.00000     0.00000     0.00000
  Kinetic 10531.65637 10526.52589 10520.05368    -9.32248     9.71345    -6.45432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.51794   -17.21706    -9.59289    -2.78113     5.56877    -0.11634
  in kB      -4.63007   -12.23028    -6.81439    -1.97560     3.95582    -0.08264
  external pressure =       -7.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     10.85 kB
  Total+kin.    15.421       2.925      14.215      -2.743       2.963      -0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.67435014 eV

  energy  without entropy=    -1430.59906543  energy(sigma->0) =    -1430.64925523
 
 d Force = 0.2973857E+00[ 0.159E+00, 0.435E+00]  d Energy = 0.2970206E+00 0.365E-03
 d Force = 0.4319652E+01[ 0.214E+01, 0.650E+01]  d Ewald  = 0.4318828E+01 0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.674350  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.275663 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5320: real time    0.5912
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4623.47       4583.81

    ORTHCH:  cpu time    0.2627: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6260: real time   15.9000


--------------------------------------- Iteration    228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0657
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7669: real time    3.7672
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8973: real time    3.9238

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2895242E+00  (-0.5761598E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.9007933 magnetization 

  free energy =  -0.143096384156E+04  energy without entropy=  -0.143088253921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6905: real time    3.6908
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8216: real time    3.8535

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8438742E-02  (-0.9054455E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8966675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2136  2.0813  1.8726  1.8726  1.4694  1.4694  1.3456  1.3456  1.0598  1.0598
  0.9364  0.9364  0.5886  0.5886  0.6861  0.6861  0.7406  0.6520  0.6520  0.4467
  0.4467  0.6160  0.4609  0.4609  0.5269  0.3053  0.3053  0.3577  0.3577  0.4267
  0.4267  0.2935  0.4032  0.3783  0.3783  0.3316  0.3356  0.3356

  free energy =  -0.143097228031E+04  energy without entropy=  -0.143089111047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3411: real time    3.3415
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4728: real time    3.5037

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3425849E-03  (-0.5065927E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8980329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2071  1.9846  1.7913  1.7913  1.7851  1.5071  1.3189  1.3189  1.1186  1.1186
  0.9454  0.9454  0.6012  0.6012  0.7131  0.7131  0.7528  0.6771  0.6771  0.4657
  0.4657  0.6317  0.4774  0.4774  0.5358  0.3715  0.3715  0.3021  0.3021  0.4088
  0.4088  0.2973  0.3680  0.3680  0.3991  0.3991  0.3810  0.3297  0.3425

  free energy =  -0.143097262289E+04  energy without entropy=  -0.143089139456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    228(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0747
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2397: real time    2.2400
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3145: real time    2.3422

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3622905E-04  (-0.5980559E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8980329 magnetization 

  free energy =  -0.143097265912E+04  energy without entropy=  -0.143089144959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17374.35709-17139.71424-17023.07702  -152.39738  -234.92028     4.47357
  Hartree  2437.29181  2611.88627  2628.94328  -125.48943  -228.42175   -40.07863
  E(xc)   -3994.07768 -3996.80767 -3996.82915    -1.87187     0.02205    -0.03160
  Local    2652.12187  2240.01665  2120.85765   286.01419   459.23418    41.35899
  n-local -2692.58373 -2692.58373 -2692.58373     0.00000     0.00000     0.00000
  augment  1409.12031  1409.12031  1409.12031     0.00000     0.00000     0.00000
  Kinetic 10529.91463 10525.21115 10519.09793    -8.40311    10.45357    -6.48492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.20135   -18.50273   -10.10220    -2.14759     6.36778    -0.76259
  in kB      -5.82590   -13.14357    -7.17618    -1.52556     4.52340    -0.54171
  external pressure =       -8.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     10.03 kB
  Total+kin.    13.873       2.012      14.204      -2.221       3.403      -0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.97265912 eV

  energy  without entropy=    -1430.89144959  energy(sigma->0) =    -1430.94558928
 
 d Force = 0.2986300E+00[ 0.162E+00, 0.435E+00]  d Energy = 0.2983090E+00 0.321E-03
 d Force = 0.3682688E+01[ 0.152E+01, 0.584E+01]  d Ewald  = 0.3681716E+01 0.972E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.972659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.573972 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5282: real time    0.6061
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4627.69       4580.16

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4479: real time   15.7166


--------------------------------------- Iteration    229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7501: real time    3.7506
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8797: real time    3.9071

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2902063E+00  (-0.5247210E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8810507 magnetization 

  free energy =  -0.143126282918E+04  energy without entropy=  -0.143117621117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0739
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6586: real time    3.6590
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7883: real time    3.8264

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8457529E-02  (-0.9125750E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8783594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.2730  1.9946  1.8841  1.8841  1.4798  1.4798  1.1201  1.1201  1.1342  1.1342
  0.8088  0.8088  0.5733  0.5733  0.6786  0.6786  0.6002  0.4836  0.4836  0.4636
  0.4636  0.4882  0.4882  0.4175  0.4175  0.3139  0.3139  0.4133  0.4133  0.3038
  0.3038  0.3039  0.3460  0.3460  0.3849  0.3849

  free energy =  -0.143127128670E+04  energy without entropy=  -0.143118526566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0711
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4389: real time    3.4393
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5673: real time    3.6037

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3389256E-03  (-0.5568415E-03)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8788668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.2543  2.0036  1.8869  1.8869  1.5120  1.5120  1.1266  1.1266  1.1341  1.1341
  0.8394  0.8394  0.5861  0.5861  0.7175  0.5890  0.5890  0.4772  0.4772  0.6047
  0.5343  0.5343  0.4199  0.4199  0.3070  0.3070  0.3726  0.3726  0.4178  0.4178
  0.4138  0.4138  0.3524  0.3524  0.2858  0.2858  0.2982

  free energy =  -0.143127162563E+04  energy without entropy=  -0.143118529096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    229(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2498: real time    2.2500
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3140: real time    2.3459

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2811552E-04  (-0.6275612E-04)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8788668 magnetization 

  free energy =  -0.143127165375E+04  energy without entropy=  -0.143118538237E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17378.62587-17145.47278-17016.10794  -144.34808  -239.19547    -0.50215
  Hartree  2434.52848  2606.31276  2634.98630  -121.87522  -232.83318   -44.88097
  E(xc)   -3993.64515 -3996.44649 -3996.44214    -2.01314    -0.02802    -0.04712
  Local    2658.20553  2250.60573  2107.25531   274.10928   468.13786    50.46395
  n-local -2692.03582 -2692.03582 -2692.03582     0.00000     0.00000     0.00000
  augment  1409.04159  1409.04159  1409.04159     0.00000     0.00000     0.00000
  Kinetic 10528.23638 10523.80232 10518.20452    -7.38466    11.01326    -6.47379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.92633   -19.82417   -10.72965    -1.51183     7.09445    -1.44008
  in kB      -7.05125   -14.08226    -7.62189    -1.07394     5.03960    -1.02297
  external pressure =       -9.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      9.16 kB
  Total+kin.    12.302       1.088      14.091      -1.685       3.788      -0.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.27165375 eV

  energy  without entropy=    -1431.18538237  energy(sigma->0) =    -1431.24289662
 
 d Force = 0.2994378E+00[ 0.163E+00, 0.435E+00]  d Energy = 0.2989946E+00 0.443E-03
 d Force = 0.3059220E+01[ 0.925E+00, 0.519E+01]  d Ewald  = 0.3058110E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.271654  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.872966 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5230: real time    0.5947
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4627.97       4579.31

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4912: real time   15.7936


--------------------------------------- Iteration    230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0651
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7443: real time    3.7446
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8700: real time    3.8993

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2926722E+00  (-0.5028020E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.8621496 magnetization 

  free energy =  -0.143156429779E+04  energy without entropy=  -0.143147370393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0661
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6679: real time    3.6682
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8293

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7083999E-02  (-0.7769316E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8617119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.2088  2.2088  1.8272  1.8272  1.5917  1.5917  1.1633  1.1633  1.1617  1.1617
  0.9043  0.9043  0.7644  0.7644  0.5534  0.5534  0.7007  0.6539  0.4927  0.4927
  0.5764  0.5764  0.4294  0.4294  0.4449  0.4449  0.2888  0.2888  0.2851  0.2972
  0.2972  0.4554  0.3202  0.3669  0.3669  0.3954  0.3954  0.4235  0.3872

  free energy =  -0.143157138179E+04  energy without entropy=  -0.143148078639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0653
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3876: real time    3.3879
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5280: real time    3.5484

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3272486E-03  (-0.4620926E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8608517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.2715  2.0122  1.8211  1.8211  1.4377  1.4377  1.1396  1.1396  0.9118  0.9118
  0.9467  0.7998  0.7998  0.5911  0.5911  0.4586  0.4586  0.6022  0.5086  0.5086
  0.5334  0.4243  0.4243  0.4568  0.2838  0.2838  0.2640  0.2870  0.2870  0.3985
  0.3985  0.3411  0.3411  0.3785  0.3785

  free energy =  -0.143157170904E+04  energy without entropy=  -0.143148097451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    230(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0636
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.1258: real time    2.1261
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1962: real time    2.2165

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3312795E-04  (-0.5087589E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8608517 magnetization 

  free energy =  -0.143157174216E+04  energy without entropy=  -0.143148103142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17381.60742-17150.83097-17010.23847  -136.31656  -243.47504    -6.85067
  Hartree  2432.86153  2601.20124  2640.20996  -118.07018  -237.46886   -50.51624
  E(xc)   -3993.21287 -3996.08116 -3996.04232    -2.12221    -0.06030    -0.07468
  Local    2661.89163  2260.45766  2095.51276   261.97573   477.33304    61.73465
  n-local -2691.48612 -2691.48612 -2691.48612     0.00000     0.00000     0.00000
  augment  1408.96266  1408.96266  1408.96266     0.00000     0.00000     0.00000
  Kinetic 10526.53516 10522.26913 10517.33706    -6.37338    11.37218    -6.40995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.68692   -21.13904   -11.37595    -0.90660     7.70103    -2.11690
  in kB      -8.30190   -15.01629    -8.08100    -0.64401     5.47049    -1.50376
  external pressure =      -10.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      8.28 kB
  Total+kin.    10.715       0.180      13.941      -1.159       4.088      -0.716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.57174216 eV

  energy  without entropy=    -1431.48103142  energy(sigma->0) =    -1431.54150525
 
 d Force = 0.3006407E+00[ 0.166E+00, 0.435E+00]  d Energy = 0.3000884E+00 0.552E-03
 d Force = 0.2472013E+01[ 0.369E+00, 0.458E+01]  d Ewald  = 0.2470746E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.571742  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.173055 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5248: real time    0.5819
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.67 KBytes
  max/ min on nodes  :       4632.05       4575.80

    ORTHCH:  cpu time    0.2612: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3426: real time   15.5609


--------------------------------------- Iteration    231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7147: real time    3.7150
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8658

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2962204E+00  (-0.4242638E-02)
 number of electron     895.9999728 magnetization 
 augmentation part      199.8452262 magnetization 

  free energy =  -0.143186792939E+04  energy without entropy=  -0.143177302253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6567: real time    3.6570
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5908710E-02  (-0.6543837E-02)
 number of electron     895.9999728 magnetization 
 augmentation part      199.8448864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.1760  2.1760  1.8188  1.8188  1.5494  1.3767  1.1332  1.1332  0.9805  0.9805
  1.0312  0.7712  0.7712  0.8123  0.8123  0.5519  0.5519  0.4100  0.4100  0.5790
  0.4190  0.4190  0.4318  0.4318  0.4894  0.4894  0.3888  0.3888  0.2561  0.3085
  0.3085  0.2913  0.3149  0.3149  0.4007  0.4007  0.3703

  free energy =  -0.143187383810E+04  energy without entropy=  -0.143177919131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0692
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time    3.3338: real time    3.3341
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4786: real time    3.4986

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2147560E-03  (-0.3617520E-03)
 number of electron     895.9999728 magnetization 
 augmentation part      199.8438755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1723  2.1723  1.8198  1.8198  1.6487  1.1462  1.1462  1.1791  0.9996  0.9996
  0.9108  0.9108  0.9138  0.9138  0.8420  0.4553  0.4553  0.5458  0.5458  0.5839
  0.4580  0.4580  0.5289  0.4264  0.4264  0.3160  0.3160  0.4137  0.4137  0.2536
  0.2899  0.2899  0.3183  0.3183  0.4166  0.4166  0.4044  0.4044

  free energy =  -0.143187405285E+04  energy without entropy=  -0.143177952847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    231(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.0933: real time    2.0935
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1563: real time    2.1897

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.6311660E-05  (-0.3985569E-04)
 number of electron     895.9999728 magnetization 
 augmentation part      199.8438755 magnetization 

  free energy =  -0.143187405916E+04  energy without entropy=  -0.143177950838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.27362-17155.75026-17005.59545  -128.31718  -247.71784   -14.47445
  Hartree  2431.88427  2596.25186  2644.91752  -114.05546  -242.41224   -56.97654
  E(xc)   -3992.77885 -3995.71367 -3995.62676    -2.19587    -0.07157    -0.11330
  Local    2663.65806  2269.82587  2085.45359   249.62042   486.90354    75.11339
  n-local -2690.95674 -2690.95674 -2690.95674     0.00000     0.00000     0.00000
  augment  1408.88986  1408.88986  1408.88986     0.00000     0.00000     0.00000
  Kinetic 10524.82630 10520.66044 10516.48565    -5.41142    11.49558    -6.31741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.38219   -22.42413   -12.06380    -0.35952     8.19747    -2.76830
  in kB      -9.50615   -15.92916    -8.56962    -0.25539     5.82314    -1.96649
  external pressure =      -11.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      7.41 kB
  Total+kin.     9.189      -0.693      13.736      -0.662       4.314      -0.895


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.87405916 eV

  energy  without entropy=    -1431.77950838  energy(sigma->0) =    -1431.84254224
 
 d Force = 0.3030959E+00[ 0.170E+00, 0.437E+00]  d Energy = 0.3023170E+00 0.779E-03
 d Force = 0.1943667E+01[-0.124E+00, 0.401E+01]  d Ewald  = 0.1942290E+01 0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.874059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.475372 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5212: real time    0.5879
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36887.06 KBytes
  max/ min on nodes  :       4634.58       4576.92

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.2033: real time   15.4560


--------------------------------------- Iteration    232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0629
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6703: real time    3.6707
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7985: real time    3.8243

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3007468E+00  (-0.3946384E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8295124 magnetization 

  free energy =  -0.143217479963E+04  energy without entropy=  -0.143207641759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0733
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6804: real time    3.6808
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8095: real time    3.8473

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5284572E-02  (-0.5866336E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8282520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.1875  2.1875  1.8230  1.6649  1.6649  1.1502  1.1502  0.9734  0.9734  1.0032
  1.0032  0.7935  0.7935  0.8070  0.8070  0.4271  0.4271  0.5333  0.5333  0.5720
  0.4325  0.4325  0.3120  0.3120  0.2546  0.2985  0.2985  0.5037  0.4523  0.4523
  0.4036  0.4036  0.3464  0.3726  0.3953

  free energy =  -0.143218008420E+04  energy without entropy=  -0.143208177232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.2853: real time    3.2856
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4231: real time    3.4426

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2322107E-03  (-0.3426319E-03)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8285335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.1918  2.1918  1.8775  1.6563  1.6563  1.1523  1.1523  1.0599  1.0599  0.9968
  0.9968  0.8883  0.8883  0.7842  0.7842  0.4424  0.4424  0.5258  0.5258  0.5203
  0.5203  0.2506  0.2834  0.2834  0.4317  0.4317  0.5135  0.5135  0.3342  0.3342
  0.4423  0.4423  0.3560  0.3725  0.3725  0.4123

  free energy =  -0.143218031641E+04  energy without entropy=  -0.143208207100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    232(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1170: real time    2.1172
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1811: real time    2.2066

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.3773821E-05  (-0.4438800E-04)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8285335 magnetization 

  free energy =  -0.143218031264E+04  energy without entropy=  -0.143208210161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5691: real time    0.5693
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0640: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.62095-17160.19993-17002.28987  -120.37613  -251.90012   -23.26659
  Hartree  2431.98872  2591.36971  2648.82702  -109.67357  -247.32316   -64.22267
  E(xc)   -3992.33146 -3995.33636 -3995.18692    -2.23194    -0.06172    -0.16468
  Local    2663.01876  2278.72487  2077.42272   236.91597   496.41081    90.51441
  n-local -2690.38231 -2690.38231 -2690.38231     0.00000     0.00000     0.00000
  augment  1408.85573  1408.85573  1408.85573     0.00000     0.00000     0.00000
  Kinetic 10523.09159 10519.00039 10515.64359    -4.53139    11.41092    -6.20634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.01140   -23.59939   -12.74151     0.10294     8.53674    -3.34587
  in kB     -10.66347   -16.76402    -9.05103     0.07313     6.06414    -2.37677
  external pressure =      -12.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      6.59 kB
  Total+kin.     7.728      -1.475      13.508      -0.214       4.437      -1.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.18031264 eV

  energy  without entropy=    -1432.08210161  energy(sigma->0) =    -1432.14757563
 
 d Force = 0.3070061E+00[ 0.175E+00, 0.439E+00]  d Energy = 0.3062535E+00 0.753E-03
 d Force = 0.1492901E+01[-0.536E+00, 0.352E+01]  d Ewald  = 0.1491407E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.180313  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.781625 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5240: real time    0.5823
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36887.34 KBytes
  max/ min on nodes  :       4636.83       4578.47

    ORTHCH:  cpu time    0.2550: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.1585: real time   15.3993


--------------------------------------- Iteration    233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0623
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7621: real time    3.7624
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9139

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3074491E+00  (-0.4447580E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8147822 magnetization 

  free energy =  -0.143248776550E+04  energy without entropy=  -0.143238523920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0640
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6884: real time    3.6887
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8282: real time    3.8494

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5401720E-02  (-0.6216386E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8137243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2226  2.2226  1.9492  1.7732  1.7732  1.0839  1.0839  1.1415  1.1415  1.0873
  1.0873  0.9118  0.9118  0.8044  0.8044  0.5712  0.5712  0.4508  0.4508  0.5927
  0.5927  0.5633  0.4822  0.4822  0.4018  0.4018  0.2777  0.2777  0.2568  0.3012
  0.4782  0.4011  0.4011  0.4354  0.4133  0.3506  0.3790  0.3668

  free energy =  -0.143249316722E+04  energy without entropy=  -0.143239090759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4191: real time    3.4194
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5512: real time    3.5768

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2484565E-03  (-0.3666128E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8136395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2696  2.2696  1.9471  1.7937  1.7937  1.2070  1.2070  1.1402  1.1402  1.0162
  1.0162  0.9134  0.9134  0.8450  0.8450  0.7913  0.6777  0.6777  0.4499  0.4499
  0.6138  0.4834  0.4834  0.2463  0.3024  0.3024  0.4461  0.4461  0.2939  0.3690
  0.3690  0.4791  0.4791  0.4331  0.4331  0.3936  0.3936  0.3504  0.3729

  free energy =  -0.143249341568E+04  energy without entropy=  -0.143239110920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    233(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2037: real time    2.2039
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2728: real time    2.3025

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.3206300E-04  (-0.5402863E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8136395 magnetization 

  free energy =  -0.143249338361E+04  energy without entropy=  -0.143239117332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5694: real time    0.5697
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17382.66731-17164.15685-17000.42012  -112.53181  -256.01446   -33.11083
  Hartree  2433.14564  2586.78420  2652.37161  -105.09418  -252.21410   -72.03866
  E(xc)   -3991.87862 -3994.96206 -3994.73935    -2.22425    -0.03710    -0.22276
  Local    2660.14358  2286.97641  2071.17160   224.11834   505.79234   107.62677
  n-local -2689.76577 -2689.76577 -2689.76577     0.00000     0.00000     0.00000
  augment  1408.83775  1408.83775  1408.83775     0.00000     0.00000     0.00000
  Kinetic 10521.25778 10517.25824 10514.75079    -3.77391    11.15105    -6.13229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.55843   -24.65956   -13.42497     0.49419     8.67774    -3.87776
  in kB     -11.76242   -17.51712    -9.53653     0.35105     6.16430    -2.75460
  external pressure =      -12.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.81 kB
  Total+kin.     6.347      -2.162      13.242       0.195       4.431      -1.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.49338361 eV

  energy  without entropy=    -1432.39117332  energy(sigma->0) =    -1432.45931352
 
 d Force = 0.3132938E+00[ 0.182E+00, 0.444E+00]  d Energy = 0.3130710E+00 0.223E-03
 d Force = 0.1135362E+01[-0.853E+00, 0.312E+01]  d Ewald  = 0.1133772E+01 0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.493384  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.094696 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5215: real time    0.6537
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36885.38 KBytes
  max/ min on nodes  :       4636.69       4578.47

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4864: real time   15.7917


--------------------------------------- Iteration    234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7366: real time    3.7369
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8638: real time    3.8877

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3162831E+00  (-0.4542703E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7996763 magnetization 

  free energy =  -0.143280969874E+04  energy without entropy=  -0.143270316762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0630
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6834: real time    3.6837
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8205: real time    3.8410

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6354577E-02  (-0.6991459E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7973197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.1999  2.1999  1.9003  1.7806  1.4746  1.4746  1.2479  1.2479  0.9252  0.9252
  1.0403  0.9786  0.9786  0.8171  0.8171  0.4383  0.4383  0.6272  0.5123  0.5123
  0.2394  0.2850  0.2850  0.3834  0.3834  0.5113  0.5113  0.4575  0.4575  0.4783
  0.3937  0.3937  0.3493  0.3924  0.3924  0.3976

  free energy =  -0.143281605332E+04  energy without entropy=  -0.143270997753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0623
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4034: real time    3.4037
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5402: real time    3.5586

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2142559E-03  (-0.4410636E-03)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7970017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.2207  2.2207  1.9460  1.9460  1.4352  1.4352  1.2591  1.2591  1.0910  1.0387
  1.0387  0.9272  0.9272  0.8010  0.8010  0.4755  0.4755  0.6160  0.6160  0.6020
  0.4242  0.4242  0.2922  0.2922  0.2743  0.2743  0.4475  0.4475  0.4701  0.4701
  0.4739  0.3295  0.3963  0.3963  0.3812  0.3812  0.4072

  free energy =  -0.143281626758E+04  energy without entropy=  -0.143271009490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    234(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0614
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2369: real time    2.2371
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3030: real time    2.3263

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1237044E-04  (-0.5888601E-04)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7970017 magnetization 

  free energy =  -0.143281627995E+04  energy without entropy=  -0.143271012935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0667: real time    0.0669
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17380.45301-17167.60320-17000.06645  -104.83176  -260.06960   -43.88627
  Hartree  2435.15563  2582.05982  2654.82837  -100.73468  -257.48980   -80.77288
  E(xc)   -3991.43535 -3994.60145 -3994.29857    -2.16959     0.00738    -0.28845
  Local    2655.02954  2294.76658  2067.24360   211.73293   515.58487   126.74814
  n-local -2689.04707 -2689.04707 -2689.04707     0.00000     0.00000     0.00000
  augment  1408.78673  1408.78673  1408.78673     0.00000     0.00000     0.00000
  Kinetic 10519.34846 10515.45762 10513.83183    -3.16196    10.70723    -6.12473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.24655   -25.81244   -14.35304     0.83493     8.74009    -4.32418
  in kB     -12.96159   -18.33608   -10.19580     0.59310     6.20859    -3.07172
  external pressure =      -13.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      4.92 kB
  Total+kin.     4.890      -2.901      12.766       0.579       4.383      -1.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.81627995 eV

  energy  without entropy=    -1432.71012935  energy(sigma->0) =    -1432.78089642
 
 d Force = 0.3229754E+00[ 0.194E+00, 0.452E+00]  d Energy = 0.3228963E+00 0.790E-04
 d Force = 0.8801329E+00[-0.107E+01, 0.283E+01]  d Ewald  = 0.8784849E+00 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.816280  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.417593 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5258: real time    0.5907
    FEWALD:  cpu time    0.0096: real time    0.0097

 real space projection operators:
  total allocation   :      36879.19 KBytes
  max/ min on nodes  :       4633.88       4578.61

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4746: real time   15.7005


--------------------------------------- Iteration    235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0642
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7504: real time    3.7508
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8783: real time    3.9053

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3297532E+00  (-0.4285584E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7813299 magnetization 

  free energy =  -0.143314602076E+04  energy without entropy=  -0.143303616476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0635
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6932: real time    3.6935
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.8533

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5834289E-02  (-0.6745184E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7826702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.1935  2.1935  2.0252  2.0252  1.5525  1.5525  1.2996  1.2996  1.0828  1.0828
  1.0096  1.0096  0.9993  0.8018  0.8018  0.7234  0.7234  0.6453  0.4896  0.4896
  0.4371  0.4371  0.5650  0.2581  0.2581  0.3551  0.3551  0.2786  0.4219  0.4219
  0.4667  0.4667  0.3919  0.3919  0.4760  0.3914  0.3914  0.4076  0.3207

  free energy =  -0.143315185505E+04  energy without entropy=  -0.143304193395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0635
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4747: real time    3.4750
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6051: real time    3.6351

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1677551E-03  (-0.4145544E-03)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7822649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1647  2.1647  2.0980  1.9972  1.5730  1.2030  1.2030  1.0494  1.0494  0.9170
  0.9170  0.9472  0.9472  0.6960  0.6960  0.5586  0.5586  0.4309  0.4309  0.5154
  0.5154  0.3009  0.3009  0.3975  0.3975  0.4573  0.4573  0.2801  0.3875  0.3875
  0.4293  0.4293  0.3112  0.3354  0.3621

  free energy =  -0.143315202281E+04  energy without entropy=  -0.143304220900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    235(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0812
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1426: real time    2.1430
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2067: real time    2.2507

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1165013E-04  (-0.5196467E-04)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7822649 magnetization 

  free energy =  -0.143315201116E+04  energy without entropy=  -0.143304208092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5655: real time    0.5658
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0644: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.03895-17170.52368-17001.29055   -97.33443  -264.08736   -55.47070
  Hartree  2438.08650  2578.02689  2656.34088   -95.99539  -262.56371   -90.11994
  E(xc)   -3990.99066 -3994.23669 -3993.84827    -2.07342     0.06520    -0.36143
  Local    2647.88079  2301.44414  2065.83492   199.12487   525.01829   147.46554
  n-local -2688.25378 -2688.25378 -2688.25378     0.00000     0.00000     0.00000
  augment  1408.76013  1408.76013  1408.76013     0.00000     0.00000     0.00000
  Kinetic 10517.37322 10513.59073 10512.84597    -2.69741    10.16426    -6.19903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.81423   -26.82374   -15.24219     1.02421     8.59668    -4.68556
  in kB     -14.07520   -19.05447   -10.82742     0.72756     6.10672    -3.32842
  external pressure =      -14.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      4.10 kB
  Total+kin.     3.546      -3.525      12.279       0.865       4.206      -1.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.15201116 eV

  energy  without entropy=    -1433.04208092  energy(sigma->0) =    -1433.11536774
 
 d Force = 0.3360533E+00[ 0.208E+00, 0.464E+00]  d Energy = 0.3357312E+00 0.322E-03
 d Force = 0.7322484E+00[-0.118E+01, 0.264E+01]  d Ewald  = 0.7305680E+00 0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.152011  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.753324 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5296: real time    0.5937
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36881.58 KBytes
  max/ min on nodes  :       4634.72       4580.58

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4714: real time   15.7284


--------------------------------------- Iteration    236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0621
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7982: real time    3.7986
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9272: real time    3.9518

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3447682E+00  (-0.5037681E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7691008 magnetization 

  free energy =  -0.143349679105E+04  energy without entropy=  -0.143338432774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0638
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6690: real time    3.6693
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8269

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6418971E-02  (-0.7240165E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7651263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.3041  2.0866  2.0866  1.9507  1.6874  1.2093  1.2093  1.1536  1.0272  1.0272
  0.9752  0.9752  0.7162  0.7162  0.8381  0.6959  0.6959  0.5299  0.5299  0.4208
  0.4208  0.2462  0.2462  0.5334  0.5334  0.3685  0.3685  0.4090  0.4090  0.4979
  0.4365  0.4365  0.2960  0.4317  0.3397  0.3723  0.3723

  free energy =  -0.143350321002E+04  energy without entropy=  -0.143339065454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0622
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5215: real time    3.5218
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6544: real time    3.6800

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2436887E-03  (-0.4713329E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7671063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.2797  2.0832  2.0832  2.0592  1.5944  1.4213  1.1285  1.1285  1.0733  1.0733
  0.9808  0.9808  0.7478  0.7478  0.8280  0.6959  0.6959  0.5896  0.5896  0.4607
  0.4607  0.4742  0.4742  0.2722  0.2722  0.3992  0.3992  0.4402  0.4402  0.3667
  0.3667  0.3089  0.3089  0.3307  0.3609  0.4240  0.4481  0.4481

  free energy =  -0.143350345371E+04  energy without entropy=  -0.143339105006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    236(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1566: real time    2.1569
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2197: real time    2.2468

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1656040E-04  (-0.5221795E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7671063 magnetization 

  free energy =  -0.143350347027E+04  energy without entropy=  -0.143339096445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17372.50151-17172.90473-17004.13525   -90.10334  -268.10226   -67.74131
  Hartree  2441.34468  2574.19341  2656.68211   -91.43431  -267.59313  -100.07107
  E(xc)   -3990.54336 -3993.87160 -3993.39677    -1.94075     0.13651    -0.43555
  Local    2639.19677  2307.33259  2067.04856   186.95348   534.35456   169.73006
  n-local -2687.40517 -2687.40517 -2687.40517     0.00000     0.00000     0.00000
  augment  1408.74091  1408.74091  1408.74091     0.00000     0.00000     0.00000
  Kinetic 10515.36333 10511.69702 10511.84970    -2.34863     9.52327    -6.38922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.43583   -27.84904   -16.24740     1.12645     8.31896    -4.90709
  in kB     -15.22712   -19.78280   -11.54148     0.80018     5.90944    -3.48579
  external pressure =      -15.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.24 kB
  Total+kin.     2.195      -4.145      11.666       1.096       3.951      -1.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.50347027 eV

  energy  without entropy=    -1433.39096445  energy(sigma->0) =    -1433.46596833
 
 d Force = 0.3519301E+00[ 0.225E+00, 0.479E+00]  d Energy = 0.3514591E+00 0.471E-03
 d Force = 0.6897135E+00[-0.118E+01, 0.256E+01]  d Ewald  = 0.6880340E+00 0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.503470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.104783 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5247: real time    0.6371
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.53 KBytes
  max/ min on nodes  :       4633.73       4585.64

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5403: real time   15.8234


--------------------------------------- Iteration    237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0610
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7312: real time    3.7315
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8596: real time    3.8832

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3627523E+00  (-0.5553399E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7520067 magnetization 

  free energy =  -0.143386620601E+04  energy without entropy=  -0.143375189314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0639
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6223: real time    3.6227
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.7831

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6443470E-02  (-0.7040075E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7507795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.1797  2.1797  1.9959  1.8988  1.6626  1.1665  1.1665  1.2342  1.2342  1.0790
  0.7430  0.7430  0.7707  0.7707  0.6386  0.6386  0.6664  0.6664  0.4706  0.4706
  0.5487  0.3218  0.3218  0.4348  0.4348  0.4756  0.4756  0.3922  0.3922  0.2896
  0.2896  0.3343  0.3343  0.4024  0.4024

  free energy =  -0.143387264948E+04  energy without entropy=  -0.143375861314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0620
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.3883: real time    3.3887
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5250: real time    3.5465

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2535467E-03  (-0.4237951E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7512580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.1640  2.1640  1.9481  1.9481  1.6688  1.2691  1.2691  1.1650  1.1650  1.1176
  0.7409  0.7409  0.6510  0.6510  0.7545  0.7545  0.7426  0.6764  0.4865  0.4865
  0.2971  0.2971  0.5072  0.5072  0.4796  0.4796  0.4306  0.4306  0.2961  0.2961
  0.4021  0.4021  0.3262  0.3525  0.3525  0.4354

  free energy =  -0.143387290302E+04  energy without entropy=  -0.143375876175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    237(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0644
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1166: real time    2.1169
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1891: real time    2.2093

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1458415E-05  (-0.4886603E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7512580 magnetization 

  free energy =  -0.143387290448E+04  energy without entropy=  -0.143375883927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.93219-17174.72979-17008.62454   -83.20522  -272.15715   -80.57745
  Hartree  2445.75564  2570.63588  2656.32612   -86.93756  -272.61056  -110.42835
  E(xc)   -3990.09556 -3993.50826 -3992.95070    -1.76895     0.21644    -0.51198
  Local    2628.37330  2312.43497  2070.51676   175.14229   543.62862   193.17062
  n-local -2686.43172 -2686.43172 -2686.43172     0.00000     0.00000     0.00000
  augment  1408.74179  1408.74179  1408.74179     0.00000     0.00000     0.00000
  Kinetic 10513.24698 10509.71901 10510.76709    -2.11415     8.83602    -6.69728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.97324   -28.76960   -17.28666     1.11641     7.91336    -5.04445
  in kB     -16.31923   -20.43672   -12.27972     0.79305     5.62132    -3.58336
  external pressure =      -16.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      2.41 kB
  Total+kin.     0.935      -4.676      10.985       1.254       3.622      -1.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.87290448 eV

  energy  without entropy=    -1433.75883927  energy(sigma->0) =    -1433.83488275
 
 d Force = 0.3697836E+00[ 0.244E+00, 0.496E+00]  d Energy = 0.3694342E+00 0.349E-03
 d Force = 0.7470198E+00[-0.109E+01, 0.259E+01]  d Ewald  = 0.7453438E+00 0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.872904  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.474217 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5365: real time    0.5940
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4636.55       4588.59

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.2865: real time   15.5027


--------------------------------------- Iteration    238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0696
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7820: real time    3.7823
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9133: real time    3.9420

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3828703E+00  (-0.4976852E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7378598 magnetization 

  free energy =  -0.143425577329E+04  energy without entropy=  -0.143414210464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0713
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6749: real time    3.6753
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8419

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5905409E-02  (-0.6513768E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7377752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.2313  2.1444  1.9655  1.9655  1.7335  1.4017  1.4017  1.1679  1.1679  1.1091
  0.7349  0.7349  0.7988  0.7988  0.7969  0.6672  0.6672  0.6331  0.6331  0.6683
  0.4942  0.4942  0.2189  0.4952  0.4952  0.3424  0.3424  0.4415  0.4415  0.3120
  0.3120  0.3425  0.3425  0.3970  0.3970  0.4321  0.3858  0.3858

  free energy =  -0.143426167870E+04  energy without entropy=  -0.143414805448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3296: real time    3.3298
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4600: real time    3.4922

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2389293E-03  (-0.3644942E-03)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7371861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.2071  2.2071  1.9533  1.9533  1.7591  1.3677  1.3677  1.1955  1.1955  1.1428
  0.7262  0.7262  0.8067  0.8067  0.7996  0.7044  0.7044  0.6578  0.6578  0.6920
  0.4986  0.4986  0.2107  0.3752  0.3752  0.5456  0.4546  0.4546  0.4120  0.4120
  0.4616  0.4616  0.3157  0.3157  0.3218  0.3347  0.3347  0.3896  0.3896

  free energy =  -0.143426191763E+04  energy without entropy=  -0.143414826124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    238(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0663
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.0391: real time    2.0393
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.0999: real time    2.1341

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.8366638E-05  (-0.3662209E-04)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7371861 magnetization 

  free energy =  -0.143426192600E+04  energy without entropy=  -0.143414828513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5516: real time    0.5519
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17360.43232-17175.98168-17014.76303   -76.70539  -276.30066   -93.86054
  Hartree  2450.57471  2567.33325  2654.56158   -82.36005  -277.77433  -121.11741
  E(xc)   -3989.64298 -3993.13557 -3992.49551    -1.56510     0.30839    -0.59382
  Local    2616.11653  2316.63422  2076.93028   163.59190   553.10401   217.57764
  n-local -2685.42205 -2685.42205 -2685.42205     0.00000     0.00000     0.00000
  augment  1408.77053  1408.77053  1408.77053     0.00000     0.00000     0.00000
  Kinetic 10511.14389 10507.74012 10509.65720    -1.96700     8.10806    -7.09608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.52317   -29.69266   -18.39248     0.99435     7.44547    -5.09022
  in kB     -17.42024   -21.09243   -13.06525     0.70635     5.28895    -3.61588
  external pressure =      -17.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.57 kB
  Total+kin.    -0.301      -5.196      10.212       1.336       3.265      -1.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26192600 eV

  energy  without entropy=    -1434.14828513  energy(sigma->0) =    -1434.22404571
 
 d Force = 0.3892483E+00[ 0.264E+00, 0.514E+00]  d Energy = 0.3890215E+00 0.227E-03
 d Force = 0.8918484E+00[-0.918E+00, 0.270E+01]  d Ewald  = 0.8902267E+00 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.261926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.863239 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5245: real time    0.5832
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4635.98       4590.56

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2061: real time   15.4618


--------------------------------------- Iteration    239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0631
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7318: real time    3.7321
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8606: real time    3.8865

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4028543E+00  (-0.4635263E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7245992 magnetization 

  free energy =  -0.143466477189E+04  energy without entropy=  -0.143455397408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6569: real time    3.6571
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7957: real time    3.8188

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6237098E-02  (-0.6873395E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.7202752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.3014  2.3014  2.0207  1.6640  1.4326  1.4326  1.2869  1.1208  1.1208  0.9610
  0.9610  0.6484  0.6484  0.8053  0.8053  0.7804  0.7804  0.5114  0.5114  0.5791
  0.5791  0.2327  0.3840  0.3840  0.4374  0.4374  0.4653  0.4653  0.3084  0.3084
  0.3755  0.3755  0.3408  0.3408  0.3911  0.3911

  free energy =  -0.143467100899E+04  energy without entropy=  -0.143456009327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0664
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3675: real time    3.3679
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5084: real time    3.5300

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2687878E-03  (-0.3819723E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      199.7213042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.2993  2.2993  1.9802  1.6118  1.3968  1.3968  1.2942  1.1129  1.1129  1.1347
  1.1347  0.8455  0.8455  0.7884  0.7884  0.6002  0.6002  0.6901  0.6901  0.5031
  0.5031  0.5710  0.3777  0.3777  0.2458  0.4028  0.4028  0.4341  0.4341  0.3616
  0.3616  0.2906  0.3190  0.3190  0.4382  0.3913  0.3913

  free energy =  -0.143467127778E+04  energy without entropy=  -0.143456064801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    239(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0716
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1648: real time    2.1650
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2401: real time    2.2639

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2100474E-04  (-0.4285643E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      199.7213042 magnetization 

  free energy =  -0.143467129878E+04  energy without entropy=  -0.143456050394E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5677: real time    0.5679
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.10947-17176.64193-17022.53388   -70.66423  -280.58532  -107.47617
  Hartree  2456.04377  2564.17609  2652.03128   -78.02787  -282.82627  -132.21952
  E(xc)   -3989.20096 -3992.76876 -3992.04077    -1.33750     0.40873    -0.68036
  Local    2602.32250  2320.06637  2085.65493   152.65777   562.50363   242.92298
  n-local -2684.32244 -2684.32244 -2684.32244     0.00000     0.00000     0.00000
  augment  1408.79014  1408.79014  1408.79014     0.00000     0.00000     0.00000
  Kinetic 10508.98715 10505.73326 10508.40877    -1.87360     7.37473    -7.56129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.12078   -30.59875   -19.64346     0.75456     6.87551    -5.01436
  in kB     -18.55511   -21.73607   -13.95389     0.53601     4.88407    -3.56199
  external pressure =      -18.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      0.69 kB
  Total+kin.    -1.536      -5.690       9.288       1.334       2.849      -0.955


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.67129878 eV

  energy  without entropy=    -1434.56050394  energy(sigma->0) =    -1434.63436717
 
 d Force = 0.4096111E+00[ 0.285E+00, 0.534E+00]  d Energy = 0.4093728E+00 0.238E-03
 d Force = 0.1109847E+01[-0.677E+00, 0.290E+01]  d Ewald  = 0.1108274E+01 0.157E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.671299  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.272611 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5299: real time    0.5997
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4634.86       4589.44

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3571: real time   15.6036


--------------------------------------- Iteration    240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0660
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7717: real time    3.7720
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8997: real time    3.9289

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4228383E+00  (-0.4221347E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7055092 magnetization 

  free energy =  -0.143509411604E+04  energy without entropy=  -0.143498889211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0677
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6861: real time    3.6866
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8268: real time    3.8495

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6088039E-02  (-0.6754413E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7045369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.2832  2.2832  1.9819  1.6423  1.6423  1.4287  1.4287  1.2589  1.2589  1.0970
  1.0970  0.8119  0.8119  0.8359  0.8359  0.6219  0.6219  0.7613  0.7613  0.5077
  0.5077  0.3887  0.3887  0.5648  0.2480  0.3078  0.3078  0.4106  0.4106  0.3797
  0.3797  0.4692  0.4692  0.3209  0.3209  0.4380  0.3913  0.3913  0.3920

  free energy =  -0.143510020407E+04  energy without entropy=  -0.143499506560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0637
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3997: real time    3.4000
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5356: real time    3.5568

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2467694E-03  (-0.3928589E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7049075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.1991  2.1991  1.9378  1.5652  1.5652  1.3470  1.3470  1.1720  1.1720  1.0534
  1.0534  0.6082  0.6082  0.7937  0.7439  0.7439  0.4864  0.4864  0.6479  0.6479
  0.4332  0.4332  0.5407  0.4125  0.4125  0.2971  0.2971  0.4466  0.4466  0.2790
  0.3389  0.3389  0.3750  0.3527  0.3527

  free energy =  -0.143510045084E+04  energy without entropy=  -0.143499551009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    240(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0650
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0846: real time    2.0850
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1568: real time    2.1780

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1860614E-04  (-0.4372676E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7049075 magnetization 

  free energy =  -0.143510046945E+04  energy without entropy=  -0.143499548343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5614: real time    0.5617
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.07523-17176.69150-17031.90023   -65.13497  -285.06110  -121.31630
  Hartree  2461.87939  2561.89849  2648.19109   -73.95463  -287.93459  -143.26154
  E(xc)   -3988.75945 -3992.40496 -3991.59117    -1.08426     0.51819    -0.77344
  Local    2587.43841  2321.93639  2097.28308   142.46407   572.11747   268.51277
  n-local -2683.14223 -2683.14223 -2683.14223     0.00000     0.00000     0.00000
  augment  1408.81970  1408.81970  1408.81970     0.00000     0.00000     0.00000
  Kinetic 10506.74458 10503.74649 10507.04907    -1.82592     6.65259    -8.03744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.72631   -31.46911   -20.92217     0.46428     6.29256    -4.87596
  in kB     -19.69561   -22.35434   -14.86224     0.32981     4.46997    -3.46368
  external pressure =      -18.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -0.20 kB
  Total+kin.    -2.742      -6.148       8.299       1.295       2.436      -0.809


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.10046945 eV

  energy  without entropy=    -1434.99548343  energy(sigma->0) =    -1435.06547411
 
 d Force = 0.4294035E+00[ 0.305E+00, 0.554E+00]  d Energy = 0.4291707E+00 0.233E-03
 d Force = 0.1383233E+01[-0.386E+00, 0.315E+01]  d Ewald  = 0.1381732E+01 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.100469  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.701782 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5390: real time    0.6103
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4633.03       4592.67

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3997: real time   15.6390


--------------------------------------- Iteration    241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.6878: real time    3.6881
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8178: real time    3.8507

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4398897E+00  (-0.4196784E-02)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6904778 magnetization 

  free energy =  -0.143554034053E+04  energy without entropy=  -0.143544410319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0724
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6677: real time    3.6682
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7986: real time    3.8351

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6164399E-02  (-0.6893865E-02)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6891468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.2412  2.2412  1.8182  1.5778  1.5778  1.3394  1.3394  1.2159  1.2159  1.1679
  1.1679  0.8049  0.8049  0.7325  0.7325  0.5669  0.5669  0.5851  0.5851  0.6350
  0.4745  0.4745  0.5826  0.4026  0.4026  0.2317  0.2817  0.2817  0.4203  0.4203
  0.3494  0.3494  0.3406  0.3406  0.4121  0.4121  0.3785

  free energy =  -0.143554650493E+04  energy without entropy=  -0.143544998129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0679
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.3248: real time    3.3252
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4567: real time    3.4889

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3096168E-03  (-0.3834202E-03)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6881318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2249  2.2249  1.7122  1.7122  1.4494  1.4494  1.3495  1.3495  1.3174  1.1877
  1.1877  0.7392  0.7392  0.8058  0.8058  0.5964  0.5964  0.7743  0.6891  0.4728
  0.4728  0.4199  0.4199  0.5427  0.5427  0.2325  0.3942  0.3942  0.2932  0.2932
  0.3483  0.3483  0.3200  0.3200  0.4270  0.4270  0.3570  0.3968

  free energy =  -0.143554681455E+04  energy without entropy=  -0.143545039804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    241(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0682
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0997: real time    2.0999
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1723: real time    2.1955

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1349078E-04  (-0.4118045E-04)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6881318 magnetization 

  free energy =  -0.143554682804E+04  energy without entropy=  -0.143545035807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.44280-17176.11074-17042.80323   -60.16117  -289.77315  -135.27891
  Hartree  2468.13814  2559.87400  2643.18999   -70.14258  -293.09977  -154.51315
  E(xc)   -3988.32094 -3992.04074 -3991.13301    -0.81279     0.63274    -0.87820
  Local    2571.44144  2322.82939  2111.56055   132.99172   581.95829   294.51525
  n-local -2681.95724 -2681.95724 -2681.95724     0.00000     0.00000     0.00000
  augment  1408.86986  1408.86986  1408.86986     0.00000     0.00000     0.00000
  Kinetic 10504.49001 10501.83298 10505.54213    -1.80559     5.98400    -8.44211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.41301   -32.33397   -22.36242     0.06959     5.70210    -4.59711
  in kB     -20.89377   -22.96870   -15.88533     0.04943     4.05053    -3.26559
  external pressure =      -19.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -1.14 kB
  Total+kin.    -3.972      -6.590       7.148       1.177       2.026      -0.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.54682804 eV

  energy  without entropy=    -1435.45035807  energy(sigma->0) =    -1435.51467138
 
 d Force = 0.4466870E+00[ 0.322E+00, 0.572E+00]  d Energy = 0.4463586E+00 0.328E-03
 d Force = 0.1690691E+01[-0.672E-01, 0.345E+01]  d Ewald  = 0.1689292E+01 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.546828  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.148141 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5391: real time    0.6067
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4629.94       4594.22

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2120: real time   15.4847


--------------------------------------- Iteration    242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7828: real time    3.7832
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9134: real time    3.9410

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4514505E+00  (-0.5461797E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6756294 magnetization 

  free energy =  -0.143599826500E+04  energy without entropy=  -0.143591249892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0723
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6588: real time    3.6592
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7903: real time    3.8260

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7409001E-02  (-0.8021799E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6724221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.2843  2.2843  1.7762  1.7762  1.5738  1.3882  1.3882  1.3141  0.9287  0.9287
  0.9996  0.9996  0.9424  0.5841  0.5841  0.6709  0.6709  0.5460  0.5460  0.4316
  0.4316  0.5712  0.3522  0.3522  0.2363  0.2493  0.3060  0.4012  0.4012  0.4294
  0.4294  0.3491  0.3491  0.3765  0.3765

  free energy =  -0.143600567400E+04  energy without entropy=  -0.143591987475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0685
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3954: real time    3.3957
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5347: real time    3.5568

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3310296E-03  (-0.4347693E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6723323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.3057  2.3057  1.7710  1.7710  1.5740  1.4540  1.3346  1.3346  0.9939  0.9939
  0.9958  0.9958  0.9416  0.5618  0.5618  0.6766  0.6766  0.6616  0.6616  0.5147
  0.5147  0.4214  0.4214  0.2428  0.2428  0.3455  0.3455  0.3981  0.3981  0.3059
  0.4208  0.4208  0.3559  0.3559  0.3780  0.3780

  free energy =  -0.143600600503E+04  energy without entropy=  -0.143592032143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    242(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1804: real time    2.1806
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2442: real time    2.2784

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2877341E-04  (-0.4725032E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6723323 magnetization 

  free energy =  -0.143600603381E+04  energy without entropy=  -0.143592034348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.31967-17174.88558-17055.16099   -55.77406  -294.76096  -149.26911
  Hartree  2474.78285  2558.21592  2637.09553   -66.53779  -298.16403  -165.58028
  E(xc)   -3987.88131 -3991.67793 -3990.66505    -0.52797     0.74629    -0.99071
  Local    2554.52510  2322.64895  2128.39597   124.26102   591.86970   320.37808
  n-local -2680.72943 -2680.72943 -2680.72943     0.00000     0.00000     0.00000
  augment  1408.94561  1408.94561  1408.94561     0.00000     0.00000     0.00000
  Kinetic 10502.23023 10500.06640 10503.88049    -1.80315     5.41519    -8.72756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.07811   -33.04754   -23.86935    -0.38195     5.10618    -4.18958
  in kB     -22.07659   -23.47559   -16.95579    -0.27132     3.62722    -2.97610
  external pressure =      -20.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -2.05 kB
  Total+kin.    -5.152      -6.916       5.904       1.009       1.618      -0.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.00603381 eV

  energy  without entropy=    -1435.92034348  energy(sigma->0) =    -1435.97747036
 
 d Force = 0.4596139E+00[ 0.334E+00, 0.586E+00]  d Energy = 0.4592058E+00 0.408E-03
 d Force = 0.2011047E+01[ 0.258E+00, 0.376E+01]  d Ewald  = 0.2009727E+01 0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.006034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.607346 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5320: real time    0.6044
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4630.36       4592.67

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4482: real time   15.7080


--------------------------------------- Iteration    243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0681
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7682: real time    3.7685
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8976: real time    3.9267

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4589568E+00  (-0.5590306E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6598059 magnetization 

  free energy =  -0.143646496183E+04  energy without entropy=  -0.143639117849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0705
    SETDIJ:  cpu time    0.0238: real time    0.0239
     EDDAV:  cpu time    3.6766: real time    3.6769
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8141: real time    3.8398

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7565778E-02  (-0.8189610E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6547198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2943  2.2943  1.7910  1.7910  1.6895  1.3902  1.3902  1.1526  1.1526  1.2491
  0.9839  0.9839  1.0110  0.7766  0.7766  0.6165  0.6165  0.6998  0.6998  0.5057
  0.5057  0.4221  0.4221  0.5537  0.3351  0.3351  0.2511  0.2511  0.3895  0.3895
  0.4580  0.3055  0.3573  0.3573  0.3977  0.3977  0.3510  0.3760

  free energy =  -0.143647252761E+04  energy without entropy=  -0.143639880032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0686
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4520: real time    3.4523
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5907: real time    3.6145

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3405403E-03  (-0.4604868E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6563987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2916  2.2916  1.8020  1.8020  1.7330  1.3979  1.3979  1.1710  1.1710  1.2457
  1.0398  0.9787  0.9787  0.7898  0.7898  0.6012  0.6012  0.6950  0.6950  0.4787
  0.4787  0.4304  0.4304  0.5487  0.2303  0.3514  0.3514  0.3220  0.3220  0.4972
  0.2923  0.2923  0.4257  0.4257  0.3909  0.3909  0.3512  0.3790  0.3959

  free energy =  -0.143647286815E+04  energy without entropy=  -0.143639913679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    243(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1671: real time    2.1674
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2389: real time    2.2591

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3017663E-04  (-0.4808940E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6563987 magnetization 

  free energy =  -0.143647289833E+04  energy without entropy=  -0.143639918148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.2021: real time    0.2022
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.80904-17173.01078-17068.87118   -51.99037  -300.05481  -163.19839
  Hartree  2481.49940  2557.23881  2629.96705   -63.37114  -303.30190  -176.51223
  E(xc)   -3987.44643 -3991.32481 -3990.19591    -0.22990     0.85828    -1.11278
  Local    2537.14646  2321.06860  2147.62961   116.54771   602.08637   346.00756
  n-local -2679.50954 -2679.50954 -2679.50954     0.00000     0.00000     0.00000
  augment  1409.04169  1409.04169  1409.04169     0.00000     0.00000     0.00000
  Kinetic 10499.94377 10498.44051 10502.04049    -1.81625     4.96780    -8.82613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.76516   -33.68699   -25.52927    -0.85995     4.55574    -3.64197
  in kB     -23.27500   -23.92983   -18.13493    -0.61087     3.23620    -2.58710
  external pressure =      -21.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -3.00 kB
  Total+kin.    -6.314      -7.181       4.507       0.811       1.245       0.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47289833 eV

  energy  without entropy=    -1436.39918148  energy(sigma->0) =    -1436.44832605
 
 d Force = 0.4669604E+00[ 0.340E+00, 0.594E+00]  d Energy = 0.4668645E+00 0.958E-04
 d Force = 0.2325924E+01[ 0.572E+00, 0.408E+01]  d Ewald  = 0.2324728E+01 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.472898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.074211 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5278: real time    0.5941
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4627.12       4595.77

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4826: real time   15.7622


--------------------------------------- Iteration    244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7677: real time    3.7681
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8946: real time    3.9207

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4590619E+00  (-0.5326731E-02)
 number of electron     896.0000507 magnetization 
 augmentation part      199.6438634 magnetization 

  free energy =  -0.143693193001E+04  energy without entropy=  -0.143687002940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0646
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6681: real time    3.6684
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7988: real time    3.8279

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8324126E-02  (-0.8938414E-02)
 number of electron     896.0000506 magnetization 
 augmentation part      199.6387581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.3036  2.1899  1.7920  1.7920  1.4633  1.4633  1.2974  1.2974  1.1492  0.9616
  0.9616  0.9033  0.9033  0.6071  0.6071  0.6557  0.6557  0.5011  0.5011  0.5024
  0.5024  0.2513  0.3007  0.3007  0.2869  0.3806  0.3806  0.3617  0.3617  0.4693
  0.4693  0.4103  0.4103  0.4106  0.3911  0.3384

  free energy =  -0.143694025414E+04  energy without entropy=  -0.143687827873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0628
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4698: real time    3.4701
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5993: real time    3.6276

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3948046E-03  (-0.5043795E-03)
 number of electron     896.0000506 magnetization 
 augmentation part      199.6401601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.3426  2.1894  1.7930  1.7930  1.4741  1.4741  1.3486  1.3486  1.0807  1.0807
  1.1035  0.9182  0.9182  0.6079  0.6079  0.6684  0.6684  0.5529  0.5529  0.4850
  0.4850  0.2405  0.2946  0.2946  0.3855  0.3855  0.3752  0.3752  0.4567  0.4567
  0.4074  0.4074  0.3337  0.3337  0.3274  0.4215  0.3855

  free energy =  -0.143694064895E+04  energy without entropy=  -0.143687875710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    244(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0786
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2231: real time    2.2234
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2854: real time    2.3289

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2839214E-04  (-0.6024191E-04)
 number of electron     896.0000506 magnetization 
 augmentation part      199.6401601 magnetization 

  free energy =  -0.143694067734E+04  energy without entropy=  -0.143687860341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.00751-17170.49204-17083.80631   -48.81368  -305.67471  -176.98643
  Hartree  2488.21434  2556.51206  2621.93431   -60.56212  -308.52162  -187.07923
  E(xc)   -3987.02454 -3990.98929 -3989.72900     0.07595     0.96431    -1.24449
  Local    2519.42466  2318.47110  2168.98539   109.79391   612.67041   371.02297
  n-local -2678.30051 -2678.30051 -2678.30051     0.00000     0.00000     0.00000
  augment  1409.13210  1409.13210  1409.13210     0.00000     0.00000     0.00000
  Kinetic 10497.67976 10497.00546 10500.04520    -1.83206     4.67482    -8.71270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.51318   -34.29259   -27.37030    -1.33800     4.11322    -2.99989
  in kB     -24.51672   -24.36002   -19.44272    -0.95046     2.92186    -2.13099
  external pressure =      -22.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -3.99 kB
  Total+kin.    -7.488      -7.417       2.940       0.599       0.947       0.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.94067734 eV

  energy  without entropy=    -1436.87860341  energy(sigma->0) =    -1436.91998603
 
 d Force = 0.4678436E+00[ 0.339E+00, 0.597E+00]  d Energy = 0.4677790E+00 0.646E-04
 d Force = 0.2615941E+01[ 0.856E+00, 0.438E+01]  d Ewald  = 0.2614877E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1569


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.940677  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.541990 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5222: real time    0.5952
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4622.06       4594.78

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5261: real time   15.8639


--------------------------------------- Iteration    245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0651
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7860: real time    3.7864
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9158: real time    3.9417

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4521187E+00  (-0.6360567E-02)
 number of electron     896.0000678 magnetization 
 augmentation part      199.6260356 magnetization 

  free energy =  -0.143739276761E+04  energy without entropy=  -0.143734079358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0672
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6432: real time    3.6435
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7804: real time    3.8054

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9439616E-02  (-0.1002635E-01)
 number of electron     896.0000677 magnetization 
 augmentation part      199.6226675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.3629  2.1848  1.7976  1.7976  1.7812  1.3905  1.3905  1.1945  1.1945  0.9844
  0.9844  1.0616  0.9871  0.5912  0.5912  0.6573  0.6573  0.6856  0.6856  0.4751
  0.4751  0.4409  0.4409  0.5100  0.5100  0.2393  0.2906  0.2906  0.3726  0.3726
  0.3954  0.3954  0.2952  0.4502  0.3980  0.3980  0.3597  0.3597  0.3502

  free energy =  -0.143740220722E+04  energy without entropy=  -0.143735024588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0690
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5180: real time    3.5184
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6485: real time    3.6821

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4564237E-03  (-0.5745221E-03)
 number of electron     896.0000677 magnetization 
 augmentation part      199.6233640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2745  1.9570  1.9570  1.6888  1.6888  1.3130  1.3130  1.3310  1.0998  1.0998
  0.8164  0.8164  0.6242  0.6242  0.6466  0.5997  0.5997  0.4778  0.4778  0.5261
  0.5261  0.3812  0.3812  0.5052  0.4546  0.4546  0.2475  0.2929  0.2929  0.3649
  0.3649  0.3190  0.3190  0.3817  0.3480

  free energy =  -0.143740266365E+04  energy without entropy=  -0.143735073384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    245(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0694
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3080: real time    2.3082
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3802: real time    2.4051

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3329763E-04  (-0.6894073E-04)
 number of electron     896.0000677 magnetization 
 augmentation part      199.6233640 magnetization 

  free energy =  -0.143740269695E+04  energy without entropy=  -0.143735079953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0648: real time    0.0653
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.00343-17167.35310-17099.81420   -46.23288  -311.62968  -190.56122
  Hartree  2495.05847  2556.64638  2612.97222   -58.30249  -313.95185  -197.32187
  E(xc)   -3986.61345 -3990.67548 -3989.26560     0.38091     1.06032    -1.38562
  Local    2501.37138  2314.32367  2192.39758   104.17836   623.75224   395.33589
  n-local -2677.15848 -2677.15848 -2677.15848     0.00000     0.00000     0.00000
  augment  1409.21349  1409.21349  1409.21349     0.00000     0.00000     0.00000
  Kinetic 10495.42493 10495.77378 10497.93370    -1.83561     4.54742    -8.33048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.33856   -34.86121   -29.35277    -1.81172     3.77844    -2.26331
  in kB     -25.81339   -24.76395   -20.85098    -1.28697     2.68405    -1.60776
  external pressure =      -23.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -5.03 kB
  Total+kin.    -8.687      -7.623       1.233       0.374       0.723       0.844


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.40269695 eV

  energy  without entropy=    -1437.35079953  energy(sigma->0) =    -1437.38539781
 
 d Force = 0.4618424E+00[ 0.331E+00, 0.592E+00]  d Energy = 0.4620196E+00-0.177E-03
 d Force = 0.2865888E+01[ 0.109E+01, 0.464E+01]  d Ewald  = 0.2864971E+01 0.916E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.402697  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.004010 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5289: real time    0.5879
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4621.64       4596.75

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6717: real time   15.9182


--------------------------------------- Iteration    246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0647
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7714: real time    3.7717
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8991: real time    3.9253

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4403907E+00  (-0.5063224E-02)
 number of electron     896.0000689 magnetization 
 augmentation part      199.6096703 magnetization 

  free energy =  -0.143784305439E+04  energy without entropy=  -0.143779863254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0693
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6686: real time    3.6689
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8326

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8115618E-02  (-0.8738495E-02)
 number of electron     896.0000689 magnetization 
 augmentation part      199.6050462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2541  1.9687  1.9687  1.7558  1.7558  1.3399  1.3399  1.3344  1.2678  1.2678
  0.9095  0.9095  0.6440  0.6440  0.5233  0.5233  0.6511  0.6230  0.6230  0.4735
  0.4735  0.3728  0.3728  0.5035  0.4790  0.4790  0.3112  0.3112  0.2868  0.2868
  0.3534  0.3534  0.4273  0.4273  0.3376  0.3593  0.3593

  free energy =  -0.143785117000E+04  energy without entropy=  -0.143780672722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4616: real time    3.4620
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5982: real time    3.6198

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3948425E-03  (-0.4964884E-03)
 number of electron     896.0000689 magnetization 
 augmentation part      199.6053890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.2590  1.9841  1.9841  1.7992  1.7992  1.3509  1.3509  1.3226  1.2615  1.2615
  0.9576  0.9576  0.5858  0.5858  0.6367  0.6367  0.6514  0.6514  0.6395  0.4742
  0.4742  0.4248  0.4248  0.5133  0.5133  0.3935  0.3935  0.3151  0.3151  0.2651
  0.2802  0.3552  0.3552  0.4306  0.4306  0.3677  0.3677  0.3311

  free energy =  -0.143785156485E+04  energy without entropy=  -0.143780709289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    246(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0660
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2052: real time    2.2054
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2790: real time    2.2996

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1777930E-04  (-0.5901783E-04)
 number of electron     896.0000689 magnetization 
 augmentation part      199.6053890 magnetization 

  free energy =  -0.143785158263E+04  energy without entropy=  -0.143780710685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5641: real time    0.5644
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0658: real time    0.0660
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.87640-17163.63710-17116.71715   -44.22386  -317.91782  -203.85840
  Hartree  2501.92402  2557.21312  2603.42597   -56.45745  -319.30834  -207.09742
  E(xc)   -3986.21925 -3990.38245 -3988.81169     0.68478     1.14445    -1.52834
  Local    2483.22259  2309.16797  2217.37706    99.56880   635.01600   418.78366
  n-local -2676.10682 -2676.10682 -2676.10682     0.00000     0.00000     0.00000
  augment  1409.28504  1409.28504  1409.28504     0.00000     0.00000     0.00000
  Kinetic 10493.21047 10494.70983 10495.75658    -1.82476     4.57131    -7.70480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.19183   -35.38189   -31.42249    -2.25248     3.50560    -1.40529
  in kB     -27.12988   -25.13382   -22.32122    -1.60007     2.49023    -0.99826
  external pressure =      -24.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -6.08 kB
  Total+kin.    -9.876      -7.793      -0.571       0.154       0.537       1.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.85158263 eV

  energy  without entropy=    -1437.80710685  energy(sigma->0) =    -1437.83675737
 
 d Force = 0.4488827E+00[ 0.317E+00, 0.581E+00]  d Energy = 0.4488857E+00-0.295E-05
 d Force = 0.3060186E+01[ 0.127E+01, 0.485E+01]  d Ewald  = 0.3059455E+01 0.731E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.851583  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.452895 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5229: real time    0.5797
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4618.55       4598.72

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5290: real time   15.7600


--------------------------------------- Iteration    247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7314: real time    3.7317
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.8834

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4205513E+00  (-0.4719973E-02)
 number of electron     896.0000560 magnetization 
 augmentation part      199.5927376 magnetization 

  free energy =  -0.143827211618E+04  energy without entropy=  -0.143823240615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0721
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6756: real time    3.6981
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8140: real time    3.8644

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8107226E-02  (-0.8724388E-02)
 number of electron     896.0000560 magnetization 
 augmentation part      199.5912452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.2008  1.8881  1.8881  1.7482  1.3593  1.3593  1.3959  1.3959  1.0781  1.0781
  0.8907  0.8907  0.9883  0.7255  0.7255  0.5017  0.5017  0.5803  0.5803  0.2509
  0.2509  0.4282  0.4282  0.4559  0.4559  0.5308  0.3720  0.3720  0.3059  0.3059
  0.4474  0.3180  0.4049  0.3735  0.3735

  free energy =  -0.143828022341E+04  energy without entropy=  -0.143824051998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0690
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4572: real time    3.4577
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5974: real time    3.6209

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3939419E-03  (-0.4987761E-03)
 number of electron     896.0000560 magnetization 
 augmentation part      199.5906243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.2063  1.8455  1.8455  1.8380  1.4562  1.4054  1.4054  0.9954  0.9954  1.1989
  1.0891  1.0891  1.0431  0.7061  0.7061  0.5566  0.5566  0.6536  0.4162  0.4162
  0.4384  0.4384  0.2661  0.2661  0.3534  0.3534  0.5337  0.5224  0.3884  0.3884
  0.4493  0.4186  0.4186  0.3104  0.3501  0.3501

  free energy =  -0.143828061735E+04  energy without entropy=  -0.143824096187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    247(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0627
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2204: real time    2.2206
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2830: real time    2.3106

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2021714E-04  (-0.5808248E-04)
 number of electron     896.0000560 magnetization 
 augmentation part      199.5906243 magnetization 

  free energy =  -0.143828063756E+04  energy without entropy=  -0.143824100337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.69696-17159.40855-17134.31261   -42.74896  -324.52567  -216.82293
  Hartree  2508.83627  2558.34544  2592.85220   -55.07253  -324.89802  -216.31743
  E(xc)   -3985.83077 -3990.09414 -3988.35624     0.99022     1.21505    -1.67046
  Local    2465.04604  2302.95490  2244.16405    96.04239   646.85365   441.11729
  n-local -2675.13767 -2675.13767 -2675.13767     0.00000     0.00000     0.00000
  augment  1409.38996  1409.38996  1409.38996     0.00000     0.00000     0.00000
  Kinetic 10491.09055 10493.83005 10493.61143    -1.82373     4.72465    -6.82601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.93405   -35.75149   -33.42035    -2.61262     3.36966    -0.51954
  in kB     -28.36748   -25.39636   -23.74042    -1.85590     2.39367    -0.36906
  external pressure =      -25.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -7.06 kB
  Total+kin.   -10.961      -7.857      -2.355      -0.028       0.439       1.870


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.28063756 eV

  energy  without entropy=    -1438.24100337  energy(sigma->0) =    -1438.26742617
 
 d Force = 0.4291466E+00[ 0.296E+00, 0.563E+00]  d Energy = 0.4290549E+00 0.916E-04
 d Force = 0.3187755E+01[ 0.138E+01, 0.500E+01]  d Ewald  = 0.3187202E+01 0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.280638  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.881950 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5233: real time    0.6250
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4620.52       4597.59

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5013: real time   15.8159


--------------------------------------- Iteration    248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0610
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7938: real time    3.7942
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9230: real time    3.9455

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3961752E+00  (-0.4052537E-02)
 number of electron     896.0000433 magnetization 
 augmentation part      199.5825389 magnetization 

  free energy =  -0.143867679256E+04  energy without entropy=  -0.143863954914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0671
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6797: real time    3.6800
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8194: real time    3.8417

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6678249E-02  (-0.7363007E-02)
 number of electron     896.0000433 magnetization 
 augmentation part      199.5752192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.2168  1.9717  1.7509  1.7509  1.6163  1.4993  1.4993  1.1898  1.1898  1.2027
  0.9937  0.9937  0.9811  0.7542  0.7542  0.6339  0.6339  0.6809  0.5263  0.5263
  0.4072  0.4072  0.2672  0.2672  0.3600  0.3600  0.3887  0.3887  0.5208  0.5039
  0.5039  0.3214  0.3214  0.3857  0.3857  0.4600  0.4249  0.4249

  free energy =  -0.143868347081E+04  energy without entropy=  -0.143864656176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4954: real time    3.4956
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6342: real time    3.6538

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2942262E-03  (-0.4796108E-03)
 number of electron     896.0000433 magnetization 
 augmentation part      199.5767717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1822  1.9683  1.9683  1.8436  1.8436  1.4086  1.4086  1.2297  1.2297  0.9699
  0.9699  1.0685  1.0685  0.8111  0.8111  0.6982  0.6982  0.6802  0.5273  0.5273
  0.2670  0.2670  0.3956  0.3956  0.5436  0.3856  0.3856  0.4416  0.4416  0.4801
  0.4801  0.4502  0.4502  0.3473  0.3473  0.3217  0.3217  0.3757  0.3757

  free energy =  -0.143868376504E+04  energy without entropy=  -0.143864658383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    248(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0694
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2503: real time    2.2505
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3161: real time    2.3481

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4124075E-04  (-0.6335286E-04)
 number of electron     896.0000433 magnetization 
 augmentation part      199.5767717 magnetization 

  free energy =  -0.143868380628E+04  energy without entropy=  -0.143864661260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.52432-17154.75631-17152.37510   -41.76072  -331.43141  -229.40684
  Hartree  2515.70997  2559.88190  2581.89220   -53.90826  -330.43778  -224.86896
  E(xc)   -3985.46208 -3989.81697 -3987.91445     1.28733     1.27367    -1.80733
  Local    2446.96521  2295.97021  2271.88467    93.25660   658.94485   462.24647
  n-local -2674.22890 -2674.22890 -2674.22890     0.00000     0.00000     0.00000
  augment  1409.50560  1409.50560  1409.50560     0.00000     0.00000     0.00000
  Kinetic 10489.05121 10493.08503 10491.52544    -1.78941     4.96351    -5.74127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.61479   -35.99092   -35.34201    -2.91445     3.31285     0.42207
  in kB     -29.56141   -25.56645   -25.10548    -2.07030     2.35331     0.29982
  external pressure =      -26.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -7.97 kB
  Total+kin.   -11.977      -7.832      -4.109      -0.188       0.389       2.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.68380628 eV

  energy  without entropy=    -1438.64661260  energy(sigma->0) =    -1438.67140838
 
 d Force = 0.4033594E+00[ 0.269E+00, 0.538E+00]  d Energy = 0.4031687E+00 0.191E-03
 d Force = 0.3238076E+01[ 0.141E+01, 0.507E+01]  d Ewald  = 0.3237701E+01 0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.683806  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.285119 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5352: real time    0.5900
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4621.36       4596.61

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6500: real time   15.8682


--------------------------------------- Iteration    249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7184: real time    3.7188
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8440: real time    3.8714

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3651760E+00  (-0.3976960E-02)
 number of electron     896.0000388 magnetization 
 augmentation part      199.5656415 magnetization 

  free energy =  -0.143904894107E+04  energy without entropy=  -0.143901275580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0652
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6799: real time    3.6803
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8396

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6456960E-02  (-0.7143726E-02)
 number of electron     896.0000388 magnetization 
 augmentation part      199.5590380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.0766  2.0766  1.9344  1.7762  1.2931  1.2931  1.1175  1.1175  1.2318  1.2318
  0.8304  0.8304  0.9377  0.8235  0.8235  0.7582  0.5578  0.5578  0.4995  0.4995
  0.4324  0.4324  0.3466  0.3466  0.3061  0.3061  0.2935  0.2935  0.3769  0.3769
  0.5043  0.5043  0.4140  0.4140  0.3833  0.3833

  free energy =  -0.143905539804E+04  energy without entropy=  -0.143901924205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0614
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.3268: real time    3.3272
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4654: real time    3.4837

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2915726E-03  (-0.4283988E-03)
 number of electron     896.0000388 magnetization 
 augmentation part      199.5607343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.0735  2.0735  1.9044  1.7252  1.4204  1.4204  1.2665  1.2665  1.1438  1.1438
  0.8518  0.8518  0.8970  0.8218  0.8218  0.7550  0.5623  0.5623  0.4769  0.4769
  0.5200  0.5200  0.3308  0.3308  0.4061  0.4061  0.2654  0.4901  0.3035  0.3530
  0.3530  0.4239  0.4239  0.4396  0.4396  0.3494  0.3772

  free energy =  -0.143905568961E+04  energy without entropy=  -0.143901952449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    249(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0559
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1804: real time    2.1806
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2503: real time    2.2645

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1578680E-04  (-0.5548686E-04)
 number of electron     896.0000388 magnetization 
 augmentation part      199.5607343 magnetization 

  free energy =  -0.143905570539E+04  energy without entropy=  -0.143901954833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0080: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.40991-17149.79091-17170.65829   -41.20237  -338.60379  -241.56953
  Hartree  2522.18876  2561.90236  2570.68572   -53.35514  -336.02778  -232.91431
  E(xc)   -3985.12918 -3989.56401 -3987.50349     1.57497     1.31627    -1.94096
  Local    2429.31132  2288.10048  2300.02868    91.60639   671.36050   482.23142
  n-local -2673.33639 -2673.33639 -2673.33639     0.00000     0.00000     0.00000
  augment  1409.58668  1409.58668  1409.58668     0.00000     0.00000     0.00000
  Kinetic 10487.05545 10492.37788 10489.48300    -1.76226     5.27076    -4.47173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.36475   -36.35538   -37.34557    -3.13841     3.31596     1.33491
  in kB     -30.80451   -25.82534   -26.52873    -2.22939     2.35552     0.94826
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -8.95 kB
  Total+kin.   -13.022      -7.902      -5.941      -0.312       0.370       2.954


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.05570539 eV

  energy  without entropy=    -1439.01954833  energy(sigma->0) =    -1439.04365304
 
 d Force = 0.3721520E+00[ 0.237E+00, 0.508E+00]  d Energy = 0.3718991E+00 0.253E-03
 d Force = 0.3203354E+01[ 0.134E+01, 0.506E+01]  d Ewald  = 0.3203182E+01 0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.055705  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.657018 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5171: real time    0.5784
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4623.61       4598.02

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3110: real time   15.5303


--------------------------------------- Iteration    250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0610
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7342: real time    3.7345
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8615: real time    3.8852

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3292730E+00  (-0.3741678E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.5501070 magnetization 

  free energy =  -0.143938496262E+04  energy without entropy=  -0.143934879595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0656
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6939: real time    3.6942
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8326: real time    3.8555

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6271578E-02  (-0.6942928E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.5466339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.0933  2.0933  1.8979  1.7475  1.5979  1.5979  1.2713  1.2713  1.0442  1.0442
  0.9142  0.9142  0.9250  0.9250  0.7649  0.7649  0.6986  0.6986  0.5675  0.5675
  0.5254  0.5254  0.4188  0.4188  0.2295  0.3121  0.3121  0.5076  0.3582  0.3582
  0.3012  0.4243  0.4243  0.3355  0.3766  0.3766  0.3792  0.4244  0.4244

  free energy =  -0.143939123420E+04  energy without entropy=  -0.143935523381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0660
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3438: real time    3.3441
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4835: real time    3.5050

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2832771E-03  (-0.4153546E-03)
 number of electron     896.0000375 magnetization 
 augmentation part      199.5473443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.0270  2.0131  2.0131  1.7988  1.5966  1.5966  1.1730  0.9808  0.9808  1.0961
  0.8811  0.7877  0.7877  0.7392  0.7392  0.5491  0.5491  0.1858  0.5237  0.5237
  0.5464  0.5464  0.4002  0.4002  0.4062  0.4062  0.3624  0.3624  0.4286  0.4286
  0.2945  0.3444  0.3444  0.4363  0.3993

  free energy =  -0.143939151748E+04  energy without entropy=  -0.143935551648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    250(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0643
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1354: real time    2.1356
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2085: real time    2.2280

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2652196E-04  (-0.4872409E-04)
 number of electron     896.0000375 magnetization 
 augmentation part      199.5473443 magnetization 

  free energy =  -0.143939154400E+04  energy without entropy=  -0.143935546281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.39971-17144.63837-17188.89861   -41.01008  -346.00379  -253.27733
  Hartree  2528.49478  2564.46779  2559.42670   -53.08970  -341.72231  -240.11617
  E(xc)   -3984.81941 -3989.31393 -3987.11584     1.85327     1.34730    -2.06295
  Local    2412.12523  2279.63422  2328.33655    90.71089   684.20055   500.71790
  n-local -2672.50900 -2672.50900 -2672.50900     0.00000     0.00000     0.00000
  augment  1409.68170  1409.68170  1409.68170     0.00000     0.00000     0.00000
  Kinetic 10485.15543 10491.72650 10487.60034    -1.72424     5.59444    -3.09628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.90245   -36.58257   -39.10964    -3.25987     3.41619     2.16517
  in kB     -31.89683   -25.98673   -27.78185    -2.31567     2.42672     1.53804
  external pressure =      -28.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -9.80 kB
  Total+kin.   -13.899      -7.881      -7.616      -0.381       0.408       3.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.39154400 eV

  energy  without entropy=    -1439.35546281  energy(sigma->0) =    -1439.37951694
 
 d Force = 0.3362725E+00[ 0.200E+00, 0.472E+00]  d Energy = 0.3358386E+00 0.434E-03
 d Force = 0.3077511E+01[ 0.119E+01, 0.497E+01]  d Ewald  = 0.3077512E+01-0.155E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.391544  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.992857 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5220: real time    0.5828
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4621.92       4597.17

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3277: real time   15.5431


--------------------------------------- Iteration    251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0781
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7346: real time    3.7350
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8620: real time    3.9027

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2891074E+00  (-0.3819924E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.5384312 magnetization 

  free energy =  -0.143968062492E+04  energy without entropy=  -0.143964465294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0897
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6899: real time    3.6903
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0573: real time    0.0894
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8379: real time    3.9059

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6758277E-02  (-0.7397277E-02)
 number of electron     896.0000388 magnetization 
 augmentation part      199.5334057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.0648  2.0648  2.0080  1.7545  1.6479  1.6479  1.0833  1.0833  1.1632  1.1632
  0.8917  0.8917  0.7945  0.7945  0.7926  0.6656  0.6656  0.5235  0.5235  0.5764
  0.5764  0.4956  0.4956  0.3214  0.3214  0.2670  0.3737  0.3737  0.4170  0.4170
  0.4481  0.4249  0.4249  0.2997  0.3744  0.3430  0.3430

  free energy =  -0.143968738319E+04  energy without entropy=  -0.143965110953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0968
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4203: real time    3.4206
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5610: real time    3.6122

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2856070E-03  (-0.4239282E-03)
 number of electron     896.0000389 magnetization 
 augmentation part      199.5341242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.0699  2.0699  1.9065  1.7712  1.6650  1.6650  1.1341  1.1341  1.1656  1.1656
  0.8804  0.8804  0.8571  0.7658  0.6952  0.6952  0.6590  0.6590  0.5332  0.5332
  0.4371  0.4371  0.5424  0.5424  0.2213  0.5064  0.3541  0.3541  0.3986  0.3986
  0.4381  0.4381  0.4311  0.3231  0.3231  0.3174  0.3810  0.3461

  free energy =  -0.143968766880E+04  energy without entropy=  -0.143965165358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    251(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0605
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1476: real time    2.1480
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2167: real time    2.2361

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2114215E-04  (-0.4403527E-04)
 number of electron     896.0000389 magnetization 
 augmentation part      199.5341242 magnetization 

  free energy =  -0.143968768994E+04  energy without entropy=  -0.143965154006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2061: real time    0.2062
    FORCOR:  cpu time    0.0660: real time    0.0661
    FORHAR:  cpu time    0.0401: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.53347-17139.43926-17206.81955   -41.11495  -353.58805  -264.50132
  Hartree  2534.37484  2567.30941  2548.04376   -53.20783  -347.42599  -246.63252
  E(xc)   -3984.55056 -3989.07461 -3986.75655     2.11912     1.36632    -2.17044
  Local    2395.53198  2270.79948  2356.46582    90.58643   697.31376   517.88700
  n-local -2671.68747 -2671.68747 -2671.68747     0.00000     0.00000     0.00000
  augment  1409.76900  1409.76900  1409.76900     0.00000     0.00000     0.00000
  Kinetic 10483.40880 10491.12592 10485.86829    -1.70167     5.91931    -1.65047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.31836   -36.82900   -40.74817    -3.31891     3.58535     2.93224
  in kB     -32.90263   -26.16179   -28.94580    -2.35761     2.54689     2.08294
  external pressure =      -29.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -10.59 kB
  Total+kin.   -14.675      -7.885      -9.209      -0.424       0.483       3.864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.68768994 eV

  energy  without entropy=    -1439.65154006  energy(sigma->0) =    -1439.67563998
 
 d Force = 0.2965133E+00[ 0.160E+00, 0.433E+00]  d Energy = 0.2961459E+00 0.367E-03
 d Force = 0.2855042E+01[ 0.935E+00, 0.478E+01]  d Ewald  = 0.2855210E+01-0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.687690  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.289003 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5233: real time    0.6503
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4622.91       4592.53

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4305: real time   15.8266


--------------------------------------- Iteration    252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0663
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7308: real time    3.7312
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8579: real time    3.8877

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2457906E+00  (-0.3992289E-02)
 number of electron     896.0000408 magnetization 
 augmentation part      199.5257200 magnetization 

  free energy =  -0.143993345942E+04  energy without entropy=  -0.143989675029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6912: real time    3.6915
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8534

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7276082E-02  (-0.7906058E-02)
 number of electron     896.0000408 magnetization 
 augmentation part      199.5195042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  1.9675  1.9675  1.9755  1.7285  1.6604  1.6604  1.1560  1.1560  0.9316  0.9316
  0.8563  0.8563  0.8082  0.6324  0.6324  0.7221  0.4899  0.4899  0.5611  0.5611
  0.6042  0.6042  0.2374  0.3792  0.3792  0.4452  0.4452  0.3700  0.3700  0.3081
  0.3081  0.3397  0.3632  0.4049  0.4049

  free energy =  -0.143994073550E+04  energy without entropy=  -0.143990445898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0622
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4273: real time    3.4275
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5648: real time    3.5837

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3198511E-03  (-0.4549104E-03)
 number of electron     896.0000408 magnetization 
 augmentation part      199.5209125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  1.9533  1.9533  1.9745  1.7258  1.6624  1.6624  1.1519  1.1519  1.0149  1.0149
  0.8411  0.8411  0.7988  0.7988  0.6392  0.6392  0.6713  0.5232  0.5232  0.5742
  0.5742  0.5407  0.2556  0.2556  0.3929  0.3929  0.4414  0.4414  0.3644  0.3644
  0.4108  0.4108  0.3274  0.3274  0.3994  0.3623

  free energy =  -0.143994105535E+04  energy without entropy=  -0.143990451009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    252(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0633
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    2.2357: real time    2.2360
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3088: real time    2.3275

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1188096E-04  (-0.5097656E-04)
 number of electron     896.0000408 magnetization 
 augmentation part      199.5209125 magnetization 

  free energy =  -0.143994106723E+04  energy without entropy=  -0.143990464722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5589: real time    0.5593
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.84772-17134.34030-17224.14123   -41.44390  -361.30896  -275.21593
  Hartree  2540.22156  2570.40116  2537.01895   -53.72219  -353.20110  -252.50718
  E(xc)   -3984.33712 -3988.85469 -3986.44157     2.37262     1.36882    -2.26010
  Local    2379.24730  2261.88629  2383.71438    91.19919   710.69048   533.75986
  n-local -2670.86721 -2670.86721 -2670.86721     0.00000     0.00000     0.00000
  augment  1409.81810  1409.81810  1409.81810     0.00000     0.00000     0.00000
  Kinetic 10481.79754 10490.52446 10484.25521    -1.69572     6.23638    -0.19580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.59904   -37.06368   -42.27486    -3.28999     3.78563     3.58084
  in kB     -33.81237   -26.32849   -30.03029    -2.33707     2.68915     2.54368
  external pressure =      -30.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -11.32 kB
  Total+kin.   -15.345      -7.893     -10.722      -0.419       0.567       4.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.94106723 eV

  energy  without entropy=    -1439.90464722  energy(sigma->0) =    -1439.92892723
 
 d Force = 0.2539209E+00[ 0.117E+00, 0.391E+00]  d Energy = 0.2533773E+00 0.544E-03
 d Force = 0.2536617E+01[ 0.585E+00, 0.449E+01]  d Ewald  = 0.2536897E+01-0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.941067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.542380 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5291: real time    0.5926
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4622.91       4587.47

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5091: real time   15.7475


--------------------------------------- Iteration    253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0660
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7397: real time    3.7400
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.8960

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2003832E+00  (-0.4642292E-02)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5100637 magnetization 

  free energy =  -0.144014143854E+04  energy without entropy=  -0.144010512766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0713
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6677: real time    3.6680
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8340

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8092114E-02  (-0.8728327E-02)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5096686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.0348  2.0348  1.9737  1.7151  1.6336  1.6336  1.2252  1.2252  1.0138  1.0138
  0.9919  0.8259  0.8259  0.6649  0.6649  0.7357  0.7357  0.6228  0.6228  0.5156
  0.5156  0.5207  0.5207  0.5373  0.3019  0.3019  0.2667  0.3956  0.3956  0.3472
  0.3472  0.4231  0.4231  0.3863  0.3863  0.3377  0.4282  0.3623

  free energy =  -0.144014953066E+04  energy without entropy=  -0.144011310235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4566: real time    3.4570
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5945: real time    3.6131

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3576046E-03  (-0.4706663E-03)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5085313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.0156  2.0156  1.9849  1.7568  1.6975  1.6975  1.3169  1.3169  0.9491  0.9491
  0.7935  0.7935  0.9335  0.8486  0.8486  0.6833  0.6833  0.6970  0.6970  0.4788
  0.4788  0.5344  0.5344  0.5443  0.4276  0.4276  0.2584  0.2951  0.2951  0.4114
  0.4114  0.3557  0.3557  0.3994  0.3994  0.3388  0.3388  0.3581  0.4291

  free energy =  -0.144014988826E+04  energy without entropy=  -0.144011347111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    253(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2317: real time    2.2320
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3077: real time    2.3277

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3118716E-04  (-0.4685246E-04)
 number of electron     896.0000413 magnetization 
 augmentation part      199.5085313 magnetization 

  free energy =  -0.144014991945E+04  energy without entropy=  -0.144011348343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5614: real time    0.5617
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.37551-17129.49002-17240.58575   -41.92396  -369.11810  -285.39836
  Hartree  2545.66615  2573.83528  2526.29813   -54.45647  -358.86256  -257.64231
  E(xc)   -3984.16338 -3988.63768 -3986.15683     2.61721     1.35709    -2.33041
  Local    2363.72327  2252.93466  2409.90681    92.29193   724.10839   548.26478
  n-local -2670.11196 -2670.11196 -2670.11196     0.00000     0.00000     0.00000
  augment  1409.88013  1409.88013  1409.88013     0.00000     0.00000     0.00000
  Kinetic 10480.40682 10489.98704 10482.83078    -1.72139     6.52981     1.23542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.60595   -37.23403   -43.57017    -3.19268     4.01461     4.12912
  in kB     -34.52764   -26.44950   -30.95043    -2.26795     2.85181     2.93315
  external pressure =      -30.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -11.92 kB
  Total+kin.   -15.813      -7.871     -12.064      -0.378       0.660       4.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.14991945 eV

  energy  without entropy=    -1440.11348343  energy(sigma->0) =    -1440.13777411
 
 d Force = 0.2093928E+00[ 0.726E-01, 0.346E+00]  d Energy = 0.2088522E+00 0.541E-03
 d Force = 0.2121600E+01[ 0.139E+00, 0.410E+01]  d Ewald  = 0.2121956E+01-0.356E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.149919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.751232 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5270: real time    0.5914
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4625.86       4584.38

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5159: real time   15.7544


--------------------------------------- Iteration    254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0617
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7269: real time    3.7272
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8562: real time    3.8793

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1554388E+00  (-0.4962432E-02)
 number of electron     896.0000398 magnetization 
 augmentation part      199.5038778 magnetization 

  free energy =  -0.144030532703E+04  energy without entropy=  -0.144026900632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0658
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6655: real time    3.6659
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8050: real time    3.8258

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7805603E-02  (-0.8420806E-02)
 number of electron     896.0000398 magnetization 
 augmentation part      199.4980212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.0428  2.0428  1.8058  1.8058  1.7370  1.6598  1.2859  1.2859  1.0327  1.0327
  0.8988  0.7200  0.7200  0.6268  0.6268  0.4992  0.4992  0.6081  0.6081  0.6502
  0.6502  0.4127  0.4127  0.5140  0.4803  0.4803  0.2691  0.3777  0.3777  0.3310
  0.3310  0.3242  0.3242  0.3800  0.3800  0.3768

  free energy =  -0.144031313263E+04  energy without entropy=  -0.144027705222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0665
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4973: real time    3.4977
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6285: real time    3.6594

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3582654E-03  (-0.4925888E-03)
 number of electron     896.0000398 magnetization 
 augmentation part      199.4986923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.0598  2.0598  1.9682  1.7397  1.7397  1.6066  1.2889  1.2889  1.0628  1.0628
  0.9152  0.7749  0.7749  0.6241  0.6241  0.6907  0.6626  0.6626  0.5833  0.5833
  0.4919  0.4919  0.4193  0.4193  0.2680  0.3808  0.3808  0.3279  0.3279  0.4418
  0.4418  0.4546  0.3292  0.3292  0.3603  0.3603  0.4002

  free energy =  -0.144031349090E+04  energy without entropy=  -0.144027740676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    254(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0644
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2481: real time    2.2483
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3221: real time    2.3413

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2716741E-04  (-0.5463514E-04)
 number of electron     896.0000398 magnetization 
 augmentation part      199.4986923 magnetization 

  free energy =  -0.144031351807E+04  energy without entropy=  -0.144027752610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0394: real time    0.0396
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.15001-17125.03064-17255.88815   -42.48412  -376.96777  -295.02503
  Hartree  2550.84609  2577.40919  2516.08513   -55.30164  -364.45147  -262.11236
  E(xc)   -3984.04355 -3988.43582 -3985.91231     2.85059     1.33346    -2.37753
  Local    2348.84702  2244.29024  2434.59376    93.69866   737.55450   561.48566
  n-local -2669.38855 -2669.38855 -2669.38855     0.00000     0.00000     0.00000
  augment  1409.92896  1409.92896  1409.92896     0.00000     0.00000     0.00000
  Kinetic 10479.28612 10489.49414 10481.56747    -1.77979     6.80030     2.58344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.30539   -37.36395   -44.64517    -3.01631     4.26901     4.55417
  in kB     -35.02449   -26.54179   -31.71406    -2.14266     3.03253     3.23509
  external pressure =      -31.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -12.38 kB
  Total+kin.   -16.058      -7.837     -13.237      -0.290       0.760       4.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.31351807 eV

  energy  without entropy=    -1440.27752610  energy(sigma->0) =    -1440.30152074
 
 d Force = 0.1641682E+00[ 0.281E-01, 0.300E+00]  d Energy = 0.1635986E+00 0.570E-03
 d Force = 0.1617346E+01[-0.394E+00, 0.363E+01]  d Ewald  = 0.1617719E+01-0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.313518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.914831 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5244: real time    0.5819
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4630.64       4582.69

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5611: real time   15.7797


--------------------------------------- Iteration    255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0638
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7115: real time    3.7119
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8389: real time    3.8658

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1105035E+00  (-0.5180360E-02)
 number of electron     896.0000376 magnetization 
 augmentation part      199.4927497 magnetization 

  free energy =  -0.144042399442E+04  energy without entropy=  -0.144038924167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6802: real time    3.6805
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8209: real time    3.8423

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8113895E-02  (-0.8716892E-02)
 number of electron     896.0000376 magnetization 
 augmentation part      199.4884745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.0197  2.0197  1.9861  1.9060  1.5415  1.4876  1.4876  1.2621  1.2621  1.0113
  1.0113  0.9071  0.9071  0.6354  0.6354  0.7136  0.7136  0.6499  0.6499  0.4707
  0.4707  0.6245  0.4749  0.4749  0.4974  0.3806  0.3806  0.4671  0.3218  0.3218
  0.2863  0.4032  0.4032  0.3743  0.3743  0.3242  0.3945  0.3590  0.3590

  free energy =  -0.144043210832E+04  energy without entropy=  -0.144039723544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0661
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4383: real time    3.4386
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5792: real time    3.5986

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3581595E-03  (-0.4666135E-03)
 number of electron     896.0000376 magnetization 
 augmentation part      199.4894023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.1117  2.0432  2.0432  1.7349  1.7349  1.3767  1.3767  1.2216  0.9013  0.9013
  0.8156  0.8156  0.8601  0.8601  0.6511  0.6511  0.4781  0.4781  0.4797  0.4797
  0.4091  0.4091  0.4666  0.4666  0.2653  0.3415  0.3415  0.4973  0.4369  0.4285
  0.4285  0.3587  0.3587  0.3154  0.3494

  free energy =  -0.144043246648E+04  energy without entropy=  -0.144039757739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    255(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0687
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2507: real time    2.2510
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3273: real time    2.3478

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2934277E-04  (-0.5506925E-04)
 number of electron     896.0000376 magnetization 
 augmentation part      199.4894023 magnetization 

  free energy =  -0.144043249582E+04  energy without entropy=  -0.144039767229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.20666-17121.09002-17269.80275   -43.05598  -384.81352  -304.07254
  Hartree  2555.59271  2581.27666  2506.52683   -56.44489  -369.93035  -265.81681
  E(xc)   -3983.98796 -3988.25108 -3985.71816     3.06932     1.30183    -2.39844
  Local    2334.79348  2235.92819  2457.35673    95.51724   750.94254   573.33233
  n-local -2668.75749 -2668.75749 -2668.75749     0.00000     0.00000     0.00000
  augment  1409.95589  1409.95589  1409.95589     0.00000     0.00000     0.00000
  Kinetic 10478.43913 10489.04263 10480.46205    -1.84103     7.04061     3.81021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.80238   -37.52669   -45.60837    -2.75532     4.54110     4.85475
  in kB     -35.37753   -26.65740   -32.39828    -1.95726     3.22581     3.44861
  external pressure =      -31.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.77 kB
  Total+kin.   -16.160      -7.846     -14.312      -0.150       0.863       4.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.43249582 eV

  energy  without entropy=    -1440.39767229  energy(sigma->0) =    -1440.42088797
 
 d Force = 0.1193488E+00[-0.161E-01, 0.255E+00]  d Energy = 0.1189778E+00 0.371E-03
 d Force = 0.1030652E+01[-0.101E+01, 0.307E+01]  d Ewald  = 0.1030988E+01-0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.432496  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.033808 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5258: real time    0.6412
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4630.08       4576.50

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5104: real time   15.7735


--------------------------------------- Iteration    256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0649
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7289: real time    3.7292
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8839

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6763260E-01  (-0.4551800E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.4846170 magnetization 

  free energy =  -0.144050009908E+04  energy without entropy=  -0.144046764749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6673: real time    3.6676
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8083: real time    3.8328

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7425997E-02  (-0.8043492E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.4804291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2307  2.0489  2.0489  1.8407  1.5764  1.5764  1.4274  1.1244  1.1244  0.9604
  0.9604  0.8064  0.8064  0.7891  0.7316  0.7316  0.4756  0.4756  0.5152  0.5152
  0.4249  0.4249  0.4931  0.4931  0.3935  0.3935  0.3429  0.3429  0.4799  0.4627
  0.4627  0.2793  0.3594  0.3594  0.3283  0.3447  0.3841

  free energy =  -0.144050752508E+04  energy without entropy=  -0.144047504524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0639
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4489: real time    3.4492
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5873: real time    3.6079

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2920119E-03  (-0.4403529E-03)
 number of electron     896.0000303 magnetization 
 augmentation part      199.4804418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.2461  2.0570  2.0570  1.8219  1.5826  1.5826  1.4902  1.1840  1.1840  0.9456
  0.9456  0.8242  0.8242  0.7530  0.7261  0.7261  0.5928  0.5928  0.4458  0.4458
  0.4997  0.4997  0.4031  0.4031  0.2528  0.3450  0.3450  0.5087  0.5087  0.4610
  0.4610  0.4121  0.4121  0.3348  0.3348  0.3258  0.3543  0.4050

  free energy =  -0.144050781709E+04  energy without entropy=  -0.144047555229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    256(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0637
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2477: real time    2.2479
       DOS:  cpu time    0.0022: real time    0.2140
    --------------------------------------------
      LOOP:  cpu time    2.3204: real time    2.5509

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2649224E-04  (-0.4560896E-04)
 number of electron     896.0000303 magnetization 
 augmentation part      199.4804418 magnetization 

  free energy =  -0.144050784358E+04  energy without entropy=  -0.144047535174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5540: real time    0.5542
    STRESS:  cpu time    0.1949: real time    0.1950
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.58369-17117.77931-17282.11153   -43.57661  -392.61504  -312.51314
  Hartree  2560.18487  2585.12813  2498.01563   -57.57027  -375.42504  -268.91875
  E(xc)   -3983.99762 -3988.08687 -3985.57267     3.27744     1.25932    -2.39218
  Local    2321.35194  2228.28603  2477.64124    97.36662   764.37633   583.95230
  n-local -2668.22789 -2668.22789 -2668.22789     0.00000     0.00000     0.00000
  augment  1409.95033  1409.95033  1409.95033     0.00000     0.00000     0.00000
  Kinetic 10477.92058 10488.65944 10479.50570    -1.91430     7.25424     4.90047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.03296   -37.70161   -46.43067    -2.41712     4.84981     5.02869
  in kB     -35.54132   -26.78165   -32.98241    -1.71702     3.44510     3.57217
  external pressure =      -31.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -13.07 kB
  Total+kin.   -16.075      -7.885     -15.262       0.041       0.985       4.952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.50784358 eV

  energy  without entropy=    -1440.47535174  energy(sigma->0) =    -1440.49701297
 
 d Force = 0.7574839E-01[-0.587E-01, 0.210E+00]  d Energy = 0.7534776E-01 0.401E-03
 d Force = 0.3748879E+00[-0.169E+01, 0.244E+01]  d Ewald  = 0.3751529E+00-0.265E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.507844  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.109156 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5259: real time    0.5928
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4630.50       4580.02

    ORTHCH:  cpu time    0.2595: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5671: real time   16.8246


--------------------------------------- Iteration    257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7401: real time    3.7405
       DOS:  cpu time    0.0019: real time    1.8389
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8679: real time    5.7316

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2487288E-01  (-0.4784236E-02)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4763205 magnetization 

  free energy =  -0.144053268997E+04  energy without entropy=  -0.144050354868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.2064
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6543: real time    3.6545
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.9563

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8240814E-02  (-0.8848673E-02)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4738252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.2217  2.1707  1.7211  1.7211  1.6314  1.6314  1.2173  1.0577  1.0577  0.9122
  0.9122  0.8373  0.8373  0.7159  0.7159  0.5758  0.5758  0.4232  0.4232  0.2081
  0.4784  0.4784  0.3922  0.3922  0.2804  0.5111  0.5111  0.4544  0.4544  0.3332
  0.3332  0.3303  0.4115  0.4115  0.4011

  free energy =  -0.144054093078E+04  energy without entropy=  -0.144051194054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0623
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3535: real time    3.3538
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4856: real time    3.5106

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3809199E-03  (-0.4786944E-03)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4736331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2753  2.2753  1.7121  1.7121  1.6329  1.6329  1.2204  1.0941  1.0941  0.9129
  0.9129  0.8426  0.8426  0.7328  0.7328  0.5957  0.5957  0.4387  0.4387  0.4904
  0.4904  0.2069  0.5551  0.4087  0.4087  0.2727  0.3772  0.3772  0.4521  0.4521
  0.3209  0.3344  0.3418  0.4418  0.4153  0.4153

  free energy =  -0.144054131170E+04  energy without entropy=  -0.144051231523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    257(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0935
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2429: real time    2.2431
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3070: real time    2.3639

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.7766954E-05  (-0.5191279E-04)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4736331 magnetization 

  free energy =  -0.144054131947E+04  energy without entropy=  -0.144051243795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0636: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.32387-17115.18504-17292.63093   -43.98972  -400.33597  -320.31454
  Hartree  2564.43071  2588.95223  2490.42136   -58.89420  -380.60808  -271.32672
  E(xc)   -3984.06042 -3987.94043 -3985.47626     3.46886     1.20952    -2.35601
  Local    2308.76935  2221.44657  2495.39181    99.35827   777.43443   593.27798
  n-local -2667.79592 -2667.79592 -2667.79592     0.00000     0.00000     0.00000
  augment  1409.94027  1409.94027  1409.94027     0.00000     0.00000     0.00000
  Kinetic 10477.72722 10488.38471 10478.77700    -1.95857     7.44049     5.81426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.94414   -37.82910   -47.00414    -2.01536     5.14041     5.09498
  in kB     -35.47823   -26.87221   -33.38978    -1.43163     3.65153     3.61926
  external pressure =      -31.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -13.23 kB
  Total+kin.   -15.768      -7.913     -16.006       0.275       1.089       4.956


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.54131947 eV

  energy  without entropy=    -1440.51243795  energy(sigma->0) =    -1440.53169229
 
 d Force = 0.3429432E-01[-0.991E-01, 0.168E+00]  d Energy = 0.3347589E-01 0.818E-03
 d Force =-0.3348585E+00[-0.241E+01, 0.174E+01]  d Ewald  =-0.3347186E+00-0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.541319  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.142632 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5236: real time    0.6249
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4629.80       4578.05

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3859: real time   17.6857


--------------------------------------- Iteration    258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7244: real time    3.7247
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8516: real time    3.8761

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1613681E-01  (-0.6082083E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.4714467 magnetization 

  free energy =  -0.144052517489E+04  energy without entropy=  -0.144050021307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0666
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6839: real time    3.6843
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8450

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9740331E-02  (-0.1035653E-01)
 number of electron     896.0000007 magnetization 
 augmentation part      199.4696844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.2346  2.1809  1.9628  1.6553  1.6220  1.6220  1.2572  1.1577  1.1577  0.8814
  0.8814  0.9076  0.9076  0.8254  0.7324  0.7324  0.4169  0.4169  0.2058  0.5373
  0.5373  0.6227  0.4794  0.4794  0.3974  0.3974  0.5149  0.5149  0.2813  0.4745
  0.4745  0.3350  0.3350  0.3482  0.3760  0.3760  0.4171  0.4171

  free energy =  -0.144053491522E+04  energy without entropy=  -0.144051002953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0670
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4310: real time    3.4313
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5688: real time    3.5931

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4107132E-03  (-0.5483765E-03)
 number of electron     896.0000007 magnetization 
 augmentation part      199.4694419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1934  2.1934  1.9791  1.6849  1.6101  1.6101  1.3017  1.1570  1.1570  0.9003
  0.9003  0.9038  0.9038  0.7773  0.7773  0.7770  0.4207  0.4207  0.5500  0.5500
  0.1971  0.4343  0.4343  0.4510  0.4510  0.5930  0.5513  0.5513  0.4993  0.4993
  0.2939  0.2939  0.3710  0.3710  0.3484  0.3596  0.3596  0.4077  0.4077

  free energy =  -0.144053532593E+04  energy without entropy=  -0.144051039421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    258(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0700
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2563: real time    2.2565
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3284: real time    2.3540

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2523030E-04  (-0.5681932E-04)
 number of electron     896.0000007 magnetization 
 augmentation part      199.4694419 magnetization 

  free energy =  -0.144053535116E+04  energy without entropy=  -0.144051034900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0393: real time    0.0395
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.47209-17113.36572-17301.22027   -44.24804  -407.94378  -327.43821
  Hartree  2568.53392  2592.75341  2483.79180   -60.15413  -385.52016  -273.15819
  E(xc)   -3984.17795 -3987.81106 -3985.42416     3.64868     1.15825    -2.29087
  Local    2296.89588  2215.49931  2510.48874   101.20851   790.14281   601.38696
  n-local -2667.51755 -2667.51755 -2667.51755     0.00000     0.00000     0.00000
  augment  1409.93257  1409.93257  1409.93257     0.00000     0.00000     0.00000
  Kinetic 10477.89808 10488.22103 10478.24812    -1.98871     7.57497     6.55585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.53863   -37.91950   -47.33223    -1.53369     5.41209     5.05553
  in kB     -35.19017   -26.93643   -33.62284    -1.08947     3.84452     3.59124
  external pressure =      -31.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -13.24 kB
  Total+kin.   -15.244      -7.939     -16.541       0.565       1.178       4.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.53535116 eV

  energy  without entropy=    -1440.51034900  energy(sigma->0) =    -1440.52701711
 
 d Force =-0.5210594E-02[-0.138E+00, 0.128E+00]  d Energy =-0.5968303E-02 0.758E-03
 d Force =-0.1081497E+01[-0.317E+01, 0.101E+01]  d Ewald  =-0.1081518E+01 0.216E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.535351  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.136664 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5183: real time    0.5896
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4629.23       4577.20

    ORTHCH:  cpu time    0.2571: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4920: real time   15.7467


--------------------------------------- Iteration    259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0688
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7597: real time    3.7600
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8887: real time    3.9185

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5184740E-01  (-0.5443722E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.4699696 magnetization 

  free energy =  -0.144048347853E+04  energy without entropy=  -0.144046189314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0664
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6170: real time    3.6173
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7491: real time    3.7795

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8929327E-02  (-0.9543946E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.4670685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2409  2.0504  2.0504  1.6383  1.6383  1.3590  1.3590  0.9692  0.9692  1.0075
  0.9465  0.9465  0.7392  0.7392  0.5046  0.5046  0.6121  0.6121  0.5583  0.5583
  0.4811  0.4811  0.4184  0.4184  0.4246  0.4246  0.2733  0.3133  0.3133  0.3073
  0.4578  0.4404  0.3953  0.3953  0.3472  0.3686

  free energy =  -0.144049240786E+04  energy without entropy=  -0.144047092146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0680
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.4502: real time    3.4507
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5838: real time    3.6158

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3719143E-03  (-0.5291720E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.4672946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2728  2.0731  2.0731  1.6283  1.6283  1.3237  1.3237  0.9713  0.9713  1.0391
  0.9158  0.9158  0.9234  0.7733  0.7733  0.4989  0.4989  0.5720  0.5720  0.6127
  0.4782  0.4782  0.4058  0.4058  0.5289  0.4124  0.4124  0.3183  0.3183  0.2795
  0.2943  0.4413  0.4413  0.3962  0.3962  0.3668  0.3308

  free energy =  -0.144049277977E+04  energy without entropy=  -0.144047129991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    259(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0788
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time    2.2433: real time    2.2435
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3070: real time    2.3496

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3360493E-04  (-0.5954327E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.4672946 magnetization 

  free energy =  -0.144049281338E+04  energy without entropy=  -0.144047139241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5688: real time    0.5691
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.07577-17112.35164-17307.78616   -44.31480  -415.41057  -333.84110
  Hartree  2572.16228  2596.51917  2478.48186   -61.53010  -390.12363  -274.28997
  E(xc)   -3984.34095 -3987.69802 -3985.41880     3.81492     1.10587    -2.20060
  Local    2286.09864  2210.45739  2522.43630   103.03798   802.42058   608.08728
  n-local -2667.40731 -2667.40731 -2667.40731     0.00000     0.00000     0.00000
  augment  1409.92309  1409.92309  1409.92309     0.00000     0.00000     0.00000
  Kinetic 10478.39150 10488.17689 10477.95152    -2.00019     7.66438     7.12120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.88001   -38.01190   -47.45097    -0.99218     5.65663     4.87682
  in kB     -34.72231   -27.00207   -33.70719    -0.70481     4.01824     3.46429
  external pressure =      -31.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -13.14 kB
  Total+kin.   -14.551      -7.992     -16.891       0.898       1.250       4.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.49281338 eV

  energy  without entropy=    -1440.47139241  energy(sigma->0) =    -1440.48567305
 
 d Force =-0.4218291E-01[-0.174E+00, 0.898E-01]  d Energy =-0.4253779E-01 0.355E-03
 d Force =-0.1844340E+01[-0.394E+01, 0.254E+00]  d Ewald  =-0.1844524E+01 0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.492813  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.094126 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5366: real time    0.6114
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4628.11       4574.95

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5027: real time   15.7903


--------------------------------------- Iteration    260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0703
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.7469: real time    3.7474
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8786: real time    3.9093

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8426713E-01  (-0.4784550E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.4687099 magnetization 

  free energy =  -0.144040851265E+04  energy without entropy=  -0.144038951843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6366: real time    3.6370
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.8030

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8121363E-02  (-0.8719789E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.4653143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.2393  2.0539  2.0539  1.7033  1.7033  1.3590  1.3590  1.0573  1.0573  1.0367
  0.8974  0.8974  0.9410  0.9410  0.8437  0.5504  0.5504  0.5748  0.5748  0.5975
  0.5975  0.4199  0.4199  0.4703  0.4703  0.5650  0.4120  0.4120  0.4461  0.4461
  0.4491  0.2696  0.3853  0.3853  0.3463  0.3463  0.2981  0.3162  0.3162

  free energy =  -0.144041663401E+04  energy without entropy=  -0.144039754027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3756: real time    3.3760
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5090: real time    3.5394

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3604633E-03  (-0.4872397E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.4667516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1378  2.1378  1.7887  1.5471  1.5471  1.2504  1.2504  1.1201  1.1201  0.9989
  0.9989  0.8769  0.8769  0.6879  0.6879  0.5710  0.5710  0.5979  0.5979  0.4638
  0.4638  0.4544  0.4544  0.3889  0.3889  0.2610  0.3531  0.3531  0.3154  0.3154
  0.4275  0.4275  0.3478  0.3979  0.3979

  free energy =  -0.144041699447E+04  energy without entropy=  -0.144039787124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    260(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2729: real time    2.2731
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3461: real time    2.3693

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1841892E-04  (-0.6026758E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.4667516 magnetization 

  free energy =  -0.144041701289E+04  energy without entropy=  -0.144039778975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5553: real time    0.5555
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.18056-17112.14028-17312.28645   -44.16613  -422.71096  -339.47356
  Hartree  2575.48343  2600.28736  2474.17198   -62.87181  -394.40144  -274.93326
  E(xc)   -3984.56160 -3987.61733 -3985.47282     3.96595     1.05909    -2.08191
  Local    2276.22867  2206.26902  2531.49469   104.66406   814.25753   613.60178
  n-local -2667.44501 -2667.44501 -2667.44501     0.00000     0.00000     0.00000
  augment  1409.88318  1409.88318  1409.88318     0.00000     0.00000     0.00000
  Kinetic 10479.16902 10488.24126 10477.83205    -1.99945     7.68770     7.50403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.05436   -38.15328   -47.45386    -0.40737     5.89193     4.61709
  in kB     -34.13581   -27.10250   -33.70924    -0.28938     4.18538     3.27979
  external pressure =      -31.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -12.99 kB
  Total+kin.   -13.752      -8.104     -17.119       1.262       1.321       4.573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.41701289 eV

  energy  without entropy=    -1440.39778975  energy(sigma->0) =    -1440.41060518
 
 d Force =-0.7549191E-01[-0.206E+00, 0.553E-01]  d Energy =-0.7580049E-01 0.309E-03
 d Force =-0.2605518E+01[-0.470E+01,-0.506E+00]  d Ewald  =-0.2605873E+01 0.354E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.417013  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.018325 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5312: real time    0.5893
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4629.80       4575.23

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4595: real time   15.6946


--------------------------------------- Iteration    261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7534: real time    3.7538
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8832: real time    3.9113

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1134803E+00  (-0.4577927E-02)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4682656 magnetization 

  free energy =  -0.144030351416E+04  energy without entropy=  -0.144028492307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0671
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6633: real time    3.6637
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8010: real time    3.8256

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8026214E-02  (-0.8700361E-02)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4643726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1941  2.1941  1.9867  1.7141  1.5161  1.2958  1.2958  1.1506  1.1506  1.0935
  0.9266  0.9266  0.8406  0.7097  0.7097  0.6655  0.6413  0.6413  0.4849  0.4849
  0.5589  0.5589  0.4271  0.4271  0.2972  0.2972  0.2759  0.3803  0.3803  0.4771
  0.4320  0.4320  0.3342  0.3551  0.3551  0.3996  0.3851

  free energy =  -0.144031154037E+04  energy without entropy=  -0.144029324972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3949: real time    3.3952
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5244: real time    3.5573

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3409923E-03  (-0.4860083E-03)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4656801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2168  2.2168  1.9938  1.6852  1.4371  1.3329  1.3329  1.1738  1.1738  1.1477
  0.9544  0.9544  0.8474  0.7269  0.7269  0.6770  0.6770  0.6867  0.4931  0.4931
  0.4587  0.4587  0.5379  0.5379  0.3769  0.3769  0.3146  0.3146  0.4669  0.4669
  0.4093  0.4093  0.2754  0.3062  0.3384  0.3384  0.3980  0.3808

  free energy =  -0.144031188136E+04  energy without entropy=  -0.144029375125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    261(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0716
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2008: real time    2.2010
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2625: real time    2.2989

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2403629E-04  (-0.5119268E-04)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4656801 magnetization 

  free energy =  -0.144031190540E+04  energy without entropy=  -0.144029379030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5610: real time    0.5615
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.82925-17112.70086-17314.73339   -43.79249  -429.82194  -344.27950
  Hartree  2578.61934  2603.52608  2471.00854   -64.14017  -398.33776  -274.79547
  E(xc)   -3984.82844 -3987.56517 -3985.58498     4.10440     1.01601    -1.93832
  Local    2267.13789  2203.38671  2537.45280   106.02280   825.52999   617.57953
  n-local -2667.60088 -2667.60088 -2667.60088     0.00000     0.00000     0.00000
  augment  1409.81112  1409.81112  1409.81112     0.00000     0.00000     0.00000
  Kinetic 10480.20421 10488.43342 10477.91719    -2.00720     7.67378     7.71694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.11751   -38.34107   -47.36108     0.18735     6.06008     4.28318
  in kB     -33.47031   -27.23589   -33.64333     0.13308     4.30483     3.04259
  external pressure =      -31.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -12.80 kB
  Total+kin.   -12.887      -8.273     -17.238       1.634       1.355       4.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.31190540 eV

  energy  without entropy=    -1440.29379030  energy(sigma->0) =    -1440.30586703
 
 d Force =-0.1046711E+00[-0.234E+00, 0.250E-01]  d Energy =-0.1051075E+00 0.436E-03
 d Force =-0.3343259E+01[-0.544E+01,-0.125E+01]  d Ewald  =-0.3343737E+01 0.478E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.311905  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.913218 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5289: real time    0.5892
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4632.33       4577.48

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4127: real time   15.6828


--------------------------------------- Iteration    262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0603
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7479: real time    3.7481
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8744: real time    3.8981

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1371003E+00  (-0.3630938E-02)
 number of electron     895.9999971 magnetization 
 augmentation part      199.4671584 magnetization 

  free energy =  -0.144017478104E+04  energy without entropy=  -0.144015655624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0599
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6609: real time    3.6612
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7989: real time    3.8154

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6392029E-02  (-0.7067803E-02)
 number of electron     895.9999971 magnetization 
 augmentation part      199.4677474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.1209  2.1209  1.9018  1.9018  1.3288  1.3288  1.1690  1.1690  0.9533  0.9533
  0.7529  0.7529  0.7082  0.7082  0.7130  0.4694  0.4694  0.5661  0.5661  0.4890
  0.4890  0.5065  0.5065  0.4323  0.4323  0.4955  0.3888  0.3888  0.3342  0.3342
  0.3153  0.3153  0.3186  0.3186  0.3996

  free energy =  -0.144018117307E+04  energy without entropy=  -0.144016313382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4142: real time    3.4145
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5507: real time    3.5702

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2968297E-03  (-0.3822273E-03)
 number of electron     895.9999971 magnetization 
 augmentation part      199.4676844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.1216  2.1216  1.9357  1.9357  1.4130  1.2301  1.2301  0.9545  0.9545  1.0764
  0.7814  0.7814  0.7548  0.7548  0.6337  0.6337  0.4627  0.4627  0.6127  0.4831
  0.4831  0.5157  0.5157  0.5355  0.5355  0.4257  0.4257  0.2795  0.2795  0.3841
  0.3841  0.3637  0.3637  0.3845  0.3131  0.3131

  free energy =  -0.144018146990E+04  energy without entropy=  -0.144016337773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    262(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1361: real time    2.1363
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2064: real time    2.2245

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2497673E-04  (-0.3569603E-04)
 number of electron     895.9999971 magnetization 
 augmentation part      199.4676844 magnetization 

  free energy =  -0.144018149488E+04  energy without entropy=  -0.144016345527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.2066: real time    0.2066
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.05760-17113.97321-17315.19096   -43.20031  -436.71999  -348.19990
  Hartree  2581.35407  2606.92586  2469.06597   -65.33513  -401.84446  -274.20021
  E(xc)   -3985.12513 -3987.53339 -3985.74232     4.22652     0.98169    -1.77294
  Local    2259.15739  2201.13892  2540.39711   107.11463   836.13739   620.29162
  n-local -2667.89280 -2667.89280 -2667.89280     0.00000     0.00000     0.00000
  augment  1409.74057  1409.74057  1409.74057     0.00000     0.00000     0.00000
  Kinetic 10481.46549 10488.74849 10478.22078    -2.03410     7.62481     7.76069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.98950   -38.47704   -47.03313     0.77160     6.17944     3.87925
  in kB     -32.66902   -27.33248   -33.41037     0.54811     4.38961     2.75566
  external pressure =      -31.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -12.49 kB
  Total+kin.   -11.902      -8.430     -17.148       1.997       1.368       4.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.18149488 eV

  energy  without entropy=    -1440.16345527  energy(sigma->0) =    -1440.17548168
 
 d Force =-0.1298655E+00[-0.259E+00,-0.962E-03]  d Energy =-0.1304105E+00 0.545E-03
 d Force =-0.4040934E+01[-0.613E+01,-0.196E+01]  d Ewald  =-0.4041505E+01 0.571E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.181495  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.782807 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5210: real time    0.5846
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4631.91       4576.92

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3668: real time   15.5665


--------------------------------------- Iteration    263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7429: real time    3.7432
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.8915

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1590100E+00  (-0.3607744E-02)
 number of electron     896.0000156 magnetization 
 augmentation part      199.4731073 magnetization 

  free energy =  -0.144002245993E+04  energy without entropy=  -0.144000400099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0636
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6628: real time    3.6632
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8214

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6842161E-02  (-0.7450249E-02)
 number of electron     896.0000156 magnetization 
 augmentation part      199.4714296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1554  2.1554  2.0441  1.8475  1.4316  1.2979  1.0620  1.0620  1.1146  1.1146
  0.8440  0.8440  0.7838  0.7838  0.7032  0.7032  0.4696  0.4696  0.6363  0.4996
  0.4996  0.5421  0.5421  0.5209  0.5209  0.4372  0.4372  0.4264  0.4264  0.2873
  0.2873  0.3714  0.3714  0.4153  0.3377  0.3377  0.3652  0.3652

  free energy =  -0.144002930209E+04  energy without entropy=  -0.144001100288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0593
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4253: real time    3.4255
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5618: real time    3.5800

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3101073E-03  (-0.3806755E-03)
 number of electron     896.0000156 magnetization 
 augmentation part      199.4716177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1723  2.1723  1.9581  1.8949  1.3105  1.3105  1.0583  1.0583  1.1316  1.1316
  0.9176  0.9176  0.8481  0.7147  0.7147  0.7187  0.7187  0.4637  0.4637  0.5840
  0.5840  0.5267  0.5267  0.5437  0.5437  0.4397  0.4397  0.4094  0.4094  0.2871
  0.2871  0.3215  0.3215  0.3423  0.3423  0.3871  0.3871  0.4034  0.4664

  free energy =  -0.144002961219E+04  energy without entropy=  -0.144001124638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    263(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0785
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1022: real time    2.1024
       DOS:  cpu time    0.0019: real time    1.1563
    --------------------------------------------
      LOOP:  cpu time    2.1845: real time    3.3622

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2451107E-04  (-0.3579450E-04)
 number of electron     896.0000156 magnetization 
 augmentation part      199.4716177 magnetization 

  free energy =  -0.144002963671E+04  energy without entropy=  -0.144001127034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5634: real time    0.5638
    STRESS:  cpu time    0.2070: real time    0.2070
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.89027-17115.87286-17313.77325   -42.40938  -443.37995  -351.17510
  Hartree  2583.83530  2610.00419  2468.27992   -66.63669  -404.90430  -273.03353
  E(xc)   -3985.44223 -3987.51970 -3985.93945     4.33169     0.95483    -1.58737
  Local    2252.13994  2199.93319  2540.45960   108.13785   845.98807   621.57852
  n-local -2668.35948 -2668.35948 -2668.35948     0.00000     0.00000     0.00000
  augment  1409.68577  1409.68577  1409.68577     0.00000     0.00000     0.00000
  Kinetic 10482.90930 10489.19623 10478.72375    -2.09092     7.57606     7.65038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.75316   -38.56413   -46.55462     1.33255     6.23471     3.43290
  in kB     -31.79078   -27.39435   -33.07046     0.94659     4.42887     2.43859
  external pressure =      -30.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -12.11 kB
  Total+kin.   -10.856      -8.573     -16.911       2.341       1.354       3.812


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.02963671 eV

  energy  without entropy=    -1440.01127034  energy(sigma->0) =    -1440.02351458
 
 d Force =-0.1515429E+00[-0.280E+00,-0.230E-01]  d Energy =-0.1518582E+00 0.315E-03
 d Force =-0.4684558E+01[-0.675E+01,-0.261E+01]  d Ewald  =-0.4685164E+01 0.607E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1213


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.029637  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.630949 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5247: real time    0.6626
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4631.48       4573.83

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3737: real time   17.0456


--------------------------------------- Iteration    264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7298: real time    3.7303
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8566: real time    3.8856

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1764716E+00  (-0.3387459E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.4795117 magnetization 

  free energy =  -0.143985314060E+04  energy without entropy=  -0.143983425863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6835: real time    3.6838
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8220: real time    3.8393

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6406416E-02  (-0.7052988E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.4774053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.2468  2.0038  2.0038  1.5808  1.5808  1.3179  1.1059  1.1059  0.9344  0.9344
  0.8284  0.8284  0.7475  0.7475  0.7039  0.7039  0.4432  0.4432  0.4986  0.4986
  0.5675  0.5675  0.5368  0.2255  0.4055  0.4055  0.4536  0.4536  0.3857  0.3857
  0.2813  0.3124  0.3124  0.3842  0.3842  0.3775

  free energy =  -0.143985954701E+04  energy without entropy=  -0.143984068250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0607
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3692: real time    3.3695
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5052: real time    3.5242

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2784010E-03  (-0.3727335E-03)
 number of electron     896.0000250 magnetization 
 augmentation part      199.4782245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.2468  1.9899  1.9899  1.5950  1.5094  1.2307  1.2307  1.1008  1.1008  1.1394
  0.8726  0.8726  0.7275  0.7275  0.6405  0.6405  0.4185  0.4185  0.4910  0.4910
  0.2177  0.5573  0.5573  0.5562  0.5562  0.4209  0.4209  0.3991  0.3991  0.3052
  0.3052  0.3075  0.3900  0.3900  0.3864  0.3864  0.3734

  free energy =  -0.143985982541E+04  energy without entropy=  -0.143984109013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    264(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0613
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    2.1558: real time    2.1560
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2276: real time    2.2450

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2478292E-04  (-0.3717724E-04)
 number of electron     896.0000250 magnetization 
 augmentation part      199.4782245 magnetization 

  free energy =  -0.143985985020E+04  energy without entropy=  -0.143984109620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5660: real time    0.5661
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.33827-17118.29630-17310.63880   -41.45515  -449.77291  -353.14766
  Hartree  2586.32472  2612.76703  2468.52074   -67.89791  -407.53905  -271.41612
  E(xc)   -3985.77276 -3987.52997 -3986.17115     4.42214     0.93668    -1.38289
  Local    2245.80006  2199.64457  2537.90768   109.00494   855.04047   621.52410
  n-local -2668.90784 -2668.90784 -2668.90784     0.00000     0.00000     0.00000
  augment  1409.64467  1409.64467  1409.64467     0.00000     0.00000     0.00000
  Kinetic 10484.47374 10489.77006 10479.40455    -2.19963     7.54225     7.38389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.40716   -38.53924   -45.87162     1.87438     6.20743     2.96132
  in kB     -30.83463   -27.37666   -32.58528     1.33148     4.40950     2.10359
  external pressure =      -30.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -11.63 kB
  Total+kin.    -9.751      -8.655     -16.489       2.664       1.304       3.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.85985020 eV

  energy  without entropy=    -1439.84109620  energy(sigma->0) =    -1439.85359886
 
 d Force =-0.1696847E+00[-0.298E+00,-0.418E-01]  d Energy =-0.1697865E+00 0.102E-03
 d Force =-0.5262497E+01[-0.732E+01,-0.321E+01]  d Ewald  =-0.5263072E+01 0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.859850  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.461163 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5207: real time    0.5824
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4629.80       4574.53

    ORTHCH:  cpu time    0.2601: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3477: real time   15.5606


--------------------------------------- Iteration    265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0562
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7214: real time    3.7217
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.8669

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1918840E+00  (-0.3630343E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.4861019 magnetization 

  free energy =  -0.143966794139E+04  energy without entropy=  -0.143964869174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0589
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6950: real time    3.6952
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8248: real time    3.8493

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6954242E-02  (-0.7595078E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.4815230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.2384  2.0227  2.0227  1.6540  1.4696  1.3039  1.3039  1.1144  1.1144  1.0628
  0.8702  0.8702  0.9038  0.9038  0.7647  0.7647  0.6567  0.5615  0.5615  0.5023
  0.5023  0.4381  0.4381  0.1923  0.4822  0.4822  0.3951  0.3951  0.3346  0.3346
  0.4003  0.4003  0.2998  0.2998  0.4298  0.4030  0.4030  0.3492  0.3675

  free energy =  -0.143967489563E+04  energy without entropy=  -0.143965554599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4152: real time    3.4154
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5525: real time    3.5711

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2978277E-03  (-0.3996429E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.4828359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.2368  2.0238  1.8834  1.5287  1.5287  1.1330  1.0967  1.0967  1.0487  1.0487
  0.8371  0.8371  0.8963  0.6639  0.5858  0.5858  0.5041  0.5041  0.4370  0.4370
  0.5702  0.5702  0.4626  0.4626  0.4101  0.4101  0.2688  0.2688  0.3135  0.3135
  0.3760  0.3760  0.3927  0.3927  0.3367

  free energy =  -0.143967519346E+04  energy without entropy=  -0.143965596438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    265(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0594
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1194: real time    2.1197
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1814: real time    2.2067

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3007368E-04  (-0.3984866E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.4828359 magnetization 

  free energy =  -0.143967522353E+04  energy without entropy=  -0.143965596153E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5621: real time    0.5622
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.39526-17121.12526-17305.98328   -40.38669  -455.86550  -354.06515
  Hartree  2588.31504  2615.16947  2469.75126   -69.11586  -409.38561  -269.10015
  E(xc)   -3986.12144 -3987.57646 -3986.44928     4.49548     0.92946    -1.16558
  Local    2240.53899  2200.12559  2532.83561   109.74628   862.86208   619.80978
  n-local -2669.51609 -2669.51609 -2669.51609     0.00000     0.00000     0.00000
  augment  1409.56394  1409.56394  1409.56394     0.00000     0.00000     0.00000
  Kinetic 10486.06981 10490.44570 10480.24725    -2.37213     7.55529     6.98847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.17649   -38.54458   -45.18207     2.36709     6.09571     2.46738
  in kB     -29.96042   -27.38046   -32.09546     1.68148     4.33013     1.75272
  external pressure =      -29.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -11.18 kB
  Total+kin.    -8.745      -8.774     -16.026       2.943       1.218       3.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.67522353 eV

  energy  without entropy=    -1439.65596153  energy(sigma->0) =    -1439.66880286
 
 d Force =-0.1845059E+00[-0.312E+00,-0.568E-01]  d Energy =-0.1846267E+00 0.121E-03
 d Force =-0.5768850E+01[-0.780E+01,-0.374E+01]  d Ewald  =-0.5769354E+01 0.504E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.675224  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.276536 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5277: real time    0.5854
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4630.36       4575.52

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3450: real time   15.5509


--------------------------------------- Iteration    266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0580
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7141: real time    3.7144
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8391: real time    3.8613

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2048938E+00  (-0.4407926E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4901138 magnetization 

  free energy =  -0.143947029964E+04  energy without entropy=  -0.143945058008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0631
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6818: real time    3.6821
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8204: real time    3.8404

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7957731E-02  (-0.8589455E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4904792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.2431  2.0155  1.9347  1.5741  1.5741  1.3736  1.1328  1.1328  1.0211  1.0211
  0.9976  0.8865  0.8865  0.6718  0.6718  0.4923  0.4923  0.4452  0.4452  0.6343
  0.5477  0.5477  0.5657  0.2303  0.4342  0.4342  0.3130  0.3130  0.4435  0.4435
  0.4073  0.4073  0.4331  0.2934  0.3076  0.3671  0.3671

  free energy =  -0.143947825737E+04  energy without entropy=  -0.143945847119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3977: real time    3.3981
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5345: real time    3.5530

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3532363E-03  (-0.4754984E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4893733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.2403  2.0417  1.8916  1.6155  1.6155  1.3822  1.2247  1.0884  1.0884  0.9164
  0.9164  0.9347  0.9347  0.7747  0.7046  0.7046  0.5188  0.5188  0.4598  0.4598
  0.2341  0.2341  0.5181  0.5181  0.5541  0.4350  0.4350  0.4283  0.4283  0.3247
  0.3247  0.3610  0.3610  0.3412  0.4633  0.3938  0.4116  0.4116

  free energy =  -0.143947861061E+04  energy without entropy=  -0.143945896914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    266(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0592
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2173: real time    2.2176
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2875: real time    2.3046

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3064412E-04  (-0.5033575E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4893733 magnetization 

  free energy =  -0.143947864125E+04  energy without entropy=  -0.143945899239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5661: real time    0.5665
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.03837-17124.23496-17300.03101   -39.26282  -461.61682  -353.88197
  Hartree  2590.18495  2617.37766  2471.81388   -70.40928  -410.81865  -266.35219
  E(xc)   -3986.47399 -3987.64638 -3986.75784     4.55137     0.93146    -0.93975
  Local    2236.00802  2201.16863  2525.68340   110.55531   869.76256   616.66520
  n-local -2670.15219 -2670.15219 -2670.15219     0.00000     0.00000     0.00000
  augment  1409.47671  1409.47671  1409.47671     0.00000     0.00000     0.00000
  Kinetic 10487.68596 10491.21505 10481.24407    -2.60807     7.62361     6.48660
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.94039   -38.42695   -44.35445     2.82652     5.88215     1.97789
  in kB     -29.08234   -27.29690   -31.50755     2.00784     4.17843     1.40501
  external pressure =      -29.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -10.67 kB
  Total+kin.    -7.755      -8.818     -15.432       3.187       1.089       2.968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.47864125 eV

  energy  without entropy=    -1439.45899239  energy(sigma->0) =    -1439.47209163
 
 d Force =-0.1962888E+00[-0.324E+00,-0.690E-01]  d Energy =-0.1965823E+00 0.294E-03
 d Force =-0.6199266E+01[-0.821E+01,-0.419E+01]  d Ewald  =-0.6199637E+01 0.370E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.478641  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.079954 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.5947
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4631.62       4574.53

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4393: real time   15.6452


--------------------------------------- Iteration    267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0617
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7771: real time    3.7774
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9034: real time    3.9285

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2145839E+00  (-0.4492137E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4979446 magnetization 

  free energy =  -0.143926402675E+04  energy without entropy=  -0.143924319551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0609
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6612: real time    3.6615
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7906: real time    3.8168

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7938043E-02  (-0.8530273E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4995870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1658  2.1658  1.8797  1.6279  1.6279  1.4455  1.1392  1.1392  0.9012  0.9012
  0.8955  0.8007  0.8007  0.6084  0.6084  0.6809  0.6809  0.4668  0.4668  0.4157
  0.4157  0.2904  0.2904  0.5231  0.5231  0.4675  0.4675  0.3217  0.3217  0.4053
  0.4053  0.4346  0.3319  0.3622  0.3622

  free energy =  -0.143927196479E+04  energy without entropy=  -0.143925125668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3429: real time    3.3433
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4741: real time    3.5016

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3728428E-03  (-0.4915604E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4980116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.1349  2.1349  1.9460  1.6441  1.6441  1.4326  1.1218  1.1218  1.0052  1.0052
  0.8119  0.8119  0.8227  0.6214  0.6214  0.3978  0.3978  0.6735  0.6735  0.4715
  0.4715  0.5779  0.5779  0.2889  0.2889  0.4365  0.4365  0.4696  0.4123  0.4123
  0.3167  0.3167  0.4342  0.3314  0.3609  0.3609

  free energy =  -0.143927233763E+04  energy without entropy=  -0.143925182085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    267(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0760
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.2146: real time    2.2166
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2896: real time    2.3198

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3688282E-04  (-0.5759397E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4980116 magnetization 

  free energy =  -0.143927237451E+04  energy without entropy=  -0.143925178009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5594: real time    0.5595
    STRESS:  cpu time    0.1996: real time    0.1997
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.22614-17127.49907-17293.02374   -38.15022  -466.97901  -352.56343
  Hartree  2591.97020  2619.31706  2474.78939   -71.78241  -411.55754  -263.12120
  E(xc)   -3986.81124 -3987.72894 -3987.07692     4.58698     0.94648    -0.70900
  Local    2232.14789  2202.77805  2516.62357   111.48014   875.42201   611.99682
  n-local -2670.86723 -2670.86723 -2670.86723     0.00000     0.00000     0.00000
  augment  1409.42515  1409.42515  1409.42515     0.00000     0.00000     0.00000
  Kinetic 10489.31206 10492.06793 10482.37479    -2.89036     7.74711     5.90910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.68080   -38.13854   -43.38647     3.24413     5.57904     1.51230
  in kB     -28.18758   -27.09203   -30.81993     2.30449     3.96312     1.07427
  external pressure =      -28.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -10.07 kB
  Total+kin.    -6.766      -8.748     -14.710       3.385       0.925       2.718


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.27237451 eV

  energy  without entropy=    -1439.25178009  energy(sigma->0) =    -1439.26550970
 
 d Force =-0.2058048E+00[-0.334E+00,-0.781E-01]  d Energy =-0.2062667E+00 0.462E-03
 d Force =-0.6554920E+01[-0.855E+01,-0.456E+01]  d Ewald  =-0.6555158E+01 0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.272375  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.873687 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5283: real time    0.5859
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4629.80       4572.56

    ORTHCH:  cpu time    0.2516: real time    0.2517
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3893: real time   15.6230


--------------------------------------- Iteration    268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0587
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7790: real time    3.7794
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9083: real time    3.9300

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2231310E+00  (-0.5379706E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5102896 magnetization 

  free energy =  -0.143904920664E+04  energy without entropy=  -0.143902633161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0614
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6538: real time    3.6541
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8103

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9008401E-02  (-0.9592297E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5074553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1160  2.1160  2.0281  1.6864  1.6864  1.4058  1.1541  1.1541  1.1153  1.1153
  0.5823  0.5823  0.8116  0.8116  0.8179  0.6651  0.6651  0.6704  0.6704  0.4675
  0.4675  0.5418  0.5418  0.4309  0.4309  0.5286  0.2475  0.2981  0.2981  0.4248
  0.4248  0.4627  0.4061  0.4061  0.3505  0.3505  0.3332  0.3332

  free energy =  -0.143905821504E+04  energy without entropy=  -0.143903559187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4345: real time    3.4348
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5622: real time    3.5912

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4284485E-03  (-0.5226089E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5081877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1532  2.1532  1.9096  1.7013  1.7013  1.2741  1.2209  1.2209  1.1444  1.1444
  0.8113  0.8113  0.5467  0.5467  0.8177  0.7112  0.7112  0.6838  0.6838  0.4705
  0.4705  0.5489  0.5489  0.5304  0.5304  0.4362  0.4362  0.2472  0.2952  0.2952
  0.4294  0.4294  0.3460  0.3460  0.3322  0.3322  0.3833  0.4292  0.4292

  free energy =  -0.143905864349E+04  energy without entropy=  -0.143903579583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    268(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2539: real time    2.2541
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3245: real time    2.3431

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3519175E-04  (-0.5662136E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5081877 magnetization 

  free energy =  -0.143905867868E+04  energy without entropy=  -0.143903594800E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5655: real time    0.5658
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.90326-17130.79728-17285.21304   -37.11917  -471.89593  -350.08530
  Hartree  2593.50563  2620.95451  2478.46677   -73.20880  -411.77538  -259.43089
  E(xc)   -3987.13316 -3987.82665 -3987.40609     4.60142     0.97442    -0.47715
  Local    2229.02404  2204.84624  2506.05464   112.57197   879.94728   605.79453
  n-local -2671.61408 -2671.61408 -2671.61408     0.00000     0.00000     0.00000
  augment  1409.39669  1409.39669  1409.39669     0.00000     0.00000     0.00000
  Kinetic 10490.91647 10492.95434 10483.61611    -3.21735     7.92050     5.27572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.43914   -37.71771   -42.33048     3.62806     5.17089     1.07691
  in kB     -27.30556   -26.79308   -30.06980     2.57722     3.67318     0.76499
  external pressure =      -28.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -9.43 kB
  Total+kin.    -5.808      -8.588     -13.902       3.541       0.716       2.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.05867868 eV

  energy  without entropy=    -1439.03594800  energy(sigma->0) =    -1439.05110179
 
 d Force =-0.2133680E+00[-0.341E+00,-0.859E-01]  d Energy =-0.2136958E+00 0.328E-03
 d Force =-0.6835488E+01[-0.881E+01,-0.486E+01]  d Ewald  =-0.6835560E+01 0.720E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.058679  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.659991 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5238: real time    0.5820
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4628.81       4575.38

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5184: real time   15.7369


--------------------------------------- Iteration    269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0590
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7736: real time    3.7739
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9007: real time    3.9233

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2283586E+00  (-0.6630516E-02)
 number of electron     895.9999952 magnetization 
 augmentation part      199.5188587 magnetization 

  free energy =  -0.143883028492E+04  energy without entropy=  -0.143880352571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0601
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6394: real time    3.6397
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7759: real time    3.7933

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9431602E-02  (-0.1011194E-01)
 number of electron     895.9999952 magnetization 
 augmentation part      199.5158547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.2745  1.9176  1.7608  1.7608  1.7401  1.1738  1.1738  1.1516  1.1516  0.8071
  0.8071  0.8623  0.8623  0.5940  0.5940  0.7134  0.7134  0.4716  0.4716  0.6418
  0.3025  0.3025  0.2863  0.4691  0.4691  0.5399  0.3326  0.3597  0.3597  0.4226
  0.4226  0.3992  0.3992  0.4653  0.4653  0.4335

  free energy =  -0.143883971652E+04  energy without entropy=  -0.143881317861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0610
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.5262: real time    3.5266
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6651: real time    3.6835

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4558517E-03  (-0.6125651E-03)
 number of electron     895.9999952 magnetization 
 augmentation part      199.5172860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.2682  1.9105  1.7869  1.7433  1.7433  1.2534  1.2534  1.1294  1.1294  0.8535
  0.8535  0.9105  0.9105  0.7812  0.7155  0.7155  0.5640  0.5640  0.6135  0.4785
  0.4785  0.4986  0.4986  0.3555  0.3555  0.2973  0.2973  0.2885  0.4699  0.4493
  0.4111  0.4111  0.3560  0.3864  0.3864  0.4138  0.3976

  free energy =  -0.143884017237E+04  energy without entropy=  -0.143881338268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    269(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0599
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4326: real time    2.4328
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4965: real time    2.5200

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.4062735E-05  (-0.8681397E-04)
 number of electron     895.9999952 magnetization 
 augmentation part      199.5172860 magnetization 

  free energy =  -0.143884016831E+04  energy without entropy=  -0.143881328493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.00408-17134.01970-17276.84612   -36.23963  -476.30735  -346.43549
  Hartree  2594.96536  2622.36829  2482.90677   -74.70185  -411.31629  -255.41876
  E(xc)   -3987.45715 -3987.94801 -3987.75000     4.58872     1.01942    -0.24912
  Local    2226.31220  2207.16286  2494.11791   113.86232   883.14305   598.19199
  n-local -2672.33931 -2672.33931 -2672.33931     0.00000     0.00000     0.00000
  augment  1409.34503  1409.34503  1409.34503     0.00000     0.00000     0.00000
  Kinetic 10492.49589 10493.79978 10484.90490    -3.54926     8.09909     4.59319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.31353   -37.26254   -41.29230     3.96031     4.63791     0.68182
  in kB     -26.50597   -26.46975   -29.33232     2.81324     3.29458     0.48434
  external pressure =      -27.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.81 kB
  Total+kin.    -4.951      -8.403     -13.088       3.640       0.449       2.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.84016831 eV

  energy  without entropy=    -1438.81328493  energy(sigma->0) =    -1438.83120718
 
 d Force =-0.2183848E+00[-0.346E+00,-0.912E-01]  d Energy =-0.2185104E+00 0.126E-03
 d Force =-0.7043752E+01[-0.900E+01,-0.509E+01]  d Ewald  =-0.7043693E+01-0.599E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.840168  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.441481 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5360: real time    0.6007
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4623.61       4577.06

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7890: real time   15.9915


--------------------------------------- Iteration    270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0565
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8149: real time    3.8153
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9402: real time    3.9608

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2306529E+00  (-0.6604742E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5275107 magnetization 

  free energy =  -0.143860951947E+04  energy without entropy=  -0.143857605708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0596
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6347: real time    3.6351
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7726: real time    3.7898

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9359288E-02  (-0.1008197E-01)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5237047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2397  1.9831  1.8054  1.7629  1.7629  1.4954  1.4954  1.1205  1.1205  0.9667
  0.9667  0.8605  0.8605  0.8865  0.7149  0.7149  0.5506  0.5506  0.7281  0.4537
  0.4537  0.6074  0.4959  0.4959  0.5234  0.4202  0.4202  0.2801  0.2801  0.4237
  0.4237  0.2972  0.2972  0.4115  0.3915  0.3671  0.3671  0.3512  0.3512

  free energy =  -0.143861887876E+04  energy without entropy=  -0.143858546075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0614
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4672: real time    3.4676
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5959: real time    3.6232

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4233354E-03  (-0.5908234E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5245120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.0669  2.0669  1.8998  1.8998  1.4529  1.4529  1.1885  1.0312  1.0312  1.0784
  1.0784  0.7714  0.7714  0.6867  0.6867  0.5692  0.5692  0.5720  0.4733  0.4733
  0.2440  0.4687  0.4687  0.3352  0.3352  0.4336  0.4336  0.4592  0.4080  0.4080
  0.3358  0.3778  0.3778  0.3720  0.4040

  free energy =  -0.143861930210E+04  energy without entropy=  -0.143858603937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    270(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0584
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.2812: real time    2.2814
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3433: real time    2.3677

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5194668E-04  (-0.6794479E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5245120 magnetization 

  free energy =  -0.143861935404E+04  energy without entropy=  -0.143858592888E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.45672-17137.07404-17268.15667   -35.57782  -480.14789  -341.61552
  Hartree  2596.20605  2622.95676  2487.45628   -76.49375  -410.19220  -250.78982
  E(xc)   -3987.78448 -3988.09846 -3988.10707     4.55395     1.08075    -0.02855
  Local    2223.94746  2210.09578  2481.50689   115.71186   884.98720   588.85364
  n-local -2673.00433 -2673.00433 -2673.00433     0.00000     0.00000     0.00000
  augment  1409.25527  1409.25527  1409.25527     0.00000     0.00000     0.00000
  Kinetic 10494.05208 10494.60617 10486.20560    -3.88113     8.26746     3.87794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.41614   -36.89434   -40.47551     4.31311     3.99532     0.29770
  in kB     -25.86851   -26.20820   -28.75211     3.06385     2.83811     0.21147
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.32 kB
  Total+kin.    -4.272      -8.276     -12.418       3.733       0.132       2.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.61935404 eV

  energy  without entropy=    -1438.58592888  energy(sigma->0) =    -1438.60821232
 
 d Force =-0.2207225E+00[-0.347E+00,-0.942E-01]  d Energy =-0.2208143E+00 0.918E-04
 d Force =-0.7182972E+01[-0.912E+01,-0.525E+01]  d Ewald  =-0.7182797E+01-0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.619354  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.220667 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5285: real time    0.5839
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4625.72       4577.06

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5974: real time   15.8008


--------------------------------------- Iteration    271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0589
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8373: real time    3.8377
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9649: real time    3.9863

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2312085E+00  (-0.6242977E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.5324675 magnetization 

  free energy =  -0.143838809356E+04  energy without entropy=  -0.143834600543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6516: real time    3.6519
       DOS:  cpu time    0.0018: real time    0.0059
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7807: real time    3.8191

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9668928E-02  (-0.1040557E-01)
 number of electron     896.0000311 magnetization 
 augmentation part      199.5333617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.0771  2.0771  1.9450  1.9450  1.5164  1.5164  1.1836  1.1836  1.1174  1.1174
  1.0852  0.8470  0.8470  0.7363  0.7363  0.4702  0.4702  0.6119  0.6119  0.5641
  0.5641  0.4574  0.4574  0.2701  0.2701  0.3742  0.3742  0.5086  0.4064  0.4064
  0.4627  0.3528  0.3528  0.3492  0.3909  0.4044  0.4044

  free energy =  -0.143839776249E+04  energy without entropy=  -0.143835572511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0644
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5128: real time    3.5131
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6511: real time    3.6728

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3809910E-03  (-0.6228628E-03)
 number of electron     896.0000311 magnetization 
 augmentation part      199.5336516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.0631  2.0631  1.9592  1.9592  1.5119  1.5119  1.1843  1.1843  1.1148  1.1148
  1.1025  0.8628  0.8628  0.7458  0.7458  0.5063  0.5063  0.6290  0.6290  0.6345
  0.2969  0.2969  0.4565  0.4565  0.4789  0.4789  0.3702  0.3702  0.4905  0.4227
  0.4227  0.3280  0.3280  0.3536  0.3536  0.4323  0.3994  0.3697

  free energy =  -0.143839814348E+04  energy without entropy=  -0.143835618713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    271(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2515: real time    2.2516
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3217: real time    2.3404

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1570071E-04  (-0.6813362E-04)
 number of electron     896.0000311 magnetization 
 augmentation part      199.5336516 magnetization 

  free energy =  -0.143839815918E+04  energy without entropy=  -0.143835612612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5580: real time    0.5584
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.18950-17139.88593-17259.35823   -35.19400  -483.34993  -335.63811
  Hartree  2597.61973  2624.01911  2492.59533   -78.26474  -408.56913  -245.93896
  E(xc)   -3988.08573 -3988.24360 -3988.44902     4.48706     1.15741     0.18343
  Local    2221.75297  2212.57034  2468.25989   117.75991   885.60954   578.21573
  n-local -2673.64842 -2673.64842 -2673.64842     0.00000     0.00000     0.00000
  augment  1409.21188  1409.21188  1409.21188     0.00000     0.00000     0.00000
  Kinetic 10495.62411 10495.27858 10487.50072    -4.18267     8.40568     3.12902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.34644   -36.32951   -39.51934     4.60556     3.25357    -0.04889
  in kB     -25.10863   -25.80697   -28.07289     3.27160     2.31120    -0.03473
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.71 kB
  Total+kin.    -3.486      -8.000     -11.640       3.762      -0.229       1.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.39815918 eV

  energy  without entropy=    -1438.35612612  energy(sigma->0) =    -1438.38414816
 
 d Force =-0.2205355E+00[-0.347E+00,-0.945E-01]  d Energy =-0.2211949E+00 0.659E-03
 d Force =-0.7254145E+01[-0.917E+01,-0.534E+01]  d Ewald  =-0.7253914E+01-0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.398159  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.999472 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5162: real time    0.5760
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4624.88       4579.17

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6416: real time   15.8706


--------------------------------------- Iteration    272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0600
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8281: real time    3.8284
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9549: real time    3.9791

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2304721E+00  (-0.7548366E-02)
 number of electron     896.0000435 magnetization 
 augmentation part      199.5458294 magnetization 

  free energy =  -0.143816767136E+04  energy without entropy=  -0.143811533944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0611
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6525: real time    3.6529
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8083

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1080242E-01  (-0.1142791E-01)
 number of electron     896.0000435 magnetization 
 augmentation part      199.5441002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2239  1.9845  1.9845  1.6559  1.3696  1.3696  1.3192  1.0902  1.0902  0.9598
  0.9167  0.9167  0.6982  0.6982  0.4649  0.4649  0.6945  0.6659  0.5855  0.5855
  0.5060  0.5060  0.4871  0.2535  0.4130  0.4130  0.3125  0.3125  0.4009  0.4009
  0.3400  0.3400  0.3512  0.3794  0.3814

  free energy =  -0.143817847378E+04  energy without entropy=  -0.143812628617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0614
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5009: real time    3.5011
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6371: real time    3.6556

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5122306E-03  (-0.6528771E-03)
 number of electron     896.0000435 magnetization 
 augmentation part      199.5435764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2245  1.9890  1.9890  1.6436  1.4781  1.4781  1.1743  1.0928  1.0928  0.9944
  0.9944  0.7265  0.7265  0.8357  0.7431  0.6931  0.4803  0.4803  0.5862  0.5862
  0.4886  0.4886  0.3128  0.3128  0.4106  0.4106  0.4950  0.2704  0.4064  0.4064
  0.3405  0.3405  0.4226  0.3658  0.3658  0.3794

  free energy =  -0.143817898601E+04  energy without entropy=  -0.143812693251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    272(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3465: real time    2.3469
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4170: real time    2.4353

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3370952E-04  (-0.7637234E-04)
 number of electron     896.0000435 magnetization 
 augmentation part      199.5435764 magnetization 

  free energy =  -0.143817901972E+04  energy without entropy=  -0.143812699773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2012: real time    0.2013
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.13616-17142.40095-17250.63639   -35.13820  -485.84738  -328.52749
  Hartree  2598.84663  2624.28257  2497.92165   -80.09983  -406.33561  -240.65643
  E(xc)   -3988.36153 -3988.38560 -3988.76980     4.39729     1.24812     0.38316
  Local    2219.85982  2215.60757  2454.81721   120.18902   884.88900   566.08133
  n-local -2674.25900 -2674.25900 -2674.25900     0.00000     0.00000     0.00000
  augment  1409.20392  1409.20392  1409.20392     0.00000     0.00000     0.00000
  Kinetic 10497.23542 10495.85364 10488.80367    -4.46724     8.50273     2.35426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.24238   -35.72933   -38.55021     4.88103     2.45686    -0.36517
  in kB     -24.32435   -25.38062   -27.38446     3.46728     1.74525    -0.25940
  external pressure =      -25.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.08 kB
  Total+kin.    -2.688      -7.689     -10.849       3.759      -0.609       1.823


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17901972 eV

  energy  without entropy=    -1438.12699773  energy(sigma->0) =    -1438.16167905
 
 d Force =-0.2182797E+00[-0.344E+00,-0.926E-01]  d Energy =-0.2191395E+00 0.860E-03
 d Force =-0.7260396E+01[-0.916E+01,-0.536E+01]  d Ewald  =-0.7260156E+01-0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1207


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.179020  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.780332 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5243: real time    0.6204
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4629.09       4581.00

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7416: real time   15.9982


--------------------------------------- Iteration    273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0571
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7843: real time    3.7847
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9087: real time    3.9299

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2237119E+00  (-0.5220066E-02)
 number of electron     896.0000570 magnetization 
 augmentation part      199.5564574 magnetization 

  free energy =  -0.143795527413E+04  energy without entropy=  -0.143789346630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0647
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6602: real time    3.6605
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8212

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8762877E-02  (-0.9441395E-02)
 number of electron     896.0000570 magnetization 
 augmentation part      199.5541548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1778  2.0418  2.0418  1.7214  1.4482  1.4482  1.1651  1.1651  1.2021  0.9980
  0.9980  0.8688  0.8688  0.8426  0.5571  0.5571  0.7651  0.7094  0.7094  0.4563
  0.4563  0.5523  0.5523  0.5205  0.4212  0.4212  0.2694  0.4144  0.4144  0.3483
  0.3483  0.3350  0.3350  0.3248  0.3248  0.4284  0.4284  0.3830

  free energy =  -0.143796403701E+04  energy without entropy=  -0.143790233104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0600
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4221: real time    3.4224
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5585: real time    3.5780

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4015200E-03  (-0.5309067E-03)
 number of electron     896.0000570 magnetization 
 augmentation part      199.5548437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1504  2.0513  2.0513  1.6434  1.6434  1.3188  1.3188  1.2591  1.2591  0.9779
  0.9779  0.8403  0.8403  0.7744  0.7744  0.7731  0.7731  0.5380  0.5380  0.5882
  0.5882  0.4044  0.4044  0.4096  0.4096  0.5239  0.4963  0.4963  0.2720  0.3338
  0.3338  0.4289  0.4034  0.4034  0.3763  0.3763  0.3303  0.3303  0.3251

  free energy =  -0.143796443853E+04  energy without entropy=  -0.143790278520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    273(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0601
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2616: real time    2.2618
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3334: real time    2.3503

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4058017E-04  (-0.6101234E-04)
 number of electron     896.0000570 magnetization 
 augmentation part      199.5548437 magnetization 

  free energy =  -0.143796447911E+04  energy without entropy=  -0.143790276807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.24450-17144.58649-17242.14177   -35.44708  -487.57797  -320.31955
  Hartree  2600.14034  2624.49934  2503.62675   -81.89329  -403.56914  -235.05832
  E(xc)   -3988.62379 -3988.52369 -3989.07134     4.28300     1.35122     0.56638
  Local    2218.04006  2218.49110  2441.17937   122.89379   882.84305   552.58840
  n-local -2674.80463 -2674.80463 -2674.80463     0.00000     0.00000     0.00000
  augment  1409.20949  1409.20949  1409.20949     0.00000     0.00000     0.00000
  Kinetic 10498.88621 10496.22582 10490.05071    -4.72117     8.52331     1.55857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.02829   -35.12053   -37.58291     5.11525     1.57047    -0.66452
  in kB     -23.46192   -24.94816   -26.69732     3.63366     1.11560    -0.47204
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -6.41 kB
  Total+kin.    -1.824      -7.359     -10.059       3.709      -1.035       1.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.96447911 eV

  energy  without entropy=    -1437.90276807  energy(sigma->0) =    -1437.94390876
 
 d Force =-0.2139897E+00[-0.339E+00,-0.889E-01]  d Energy =-0.2145406E+00 0.551E-03
 d Force =-0.7200762E+01[-0.908E+01,-0.532E+01]  d Ewald  =-0.7200557E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.964479  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.565792 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5203: real time    0.5941
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4632.75       4582.69

    ORTHCH:  cpu time    0.2570: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5278: real time   15.7577


--------------------------------------- Iteration    274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0578
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.8082: real time    3.8085
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9346: real time    3.9558

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2167570E+00  (-0.4968341E-02)
 number of electron     896.0000662 magnetization 
 augmentation part      199.5661075 magnetization 

  free energy =  -0.143774768151E+04  energy without entropy=  -0.143767783462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0582
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8031

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8709710E-02  (-0.9466802E-02)
 number of electron     896.0000662 magnetization 
 augmentation part      199.5639826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1933  1.9222  1.9222  1.5893  1.5893  1.2361  1.2361  1.0663  1.0663  0.7813
  0.7813  0.8291  0.8291  0.5756  0.5756  0.7808  0.7808  0.6062  0.6062  0.5166
  0.5166  0.4513  0.4513  0.3936  0.3936  0.2745  0.3427  0.3427  0.3170  0.4445
  0.4445  0.3423  0.4441  0.3910  0.3910  0.4176

  free energy =  -0.143775639122E+04  energy without entropy=  -0.143768637529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0599
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3932: real time    3.3935
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5304: real time    3.5474

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3768020E-03  (-0.5446614E-03)
 number of electron     896.0000662 magnetization 
 augmentation part      199.5642799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2325  1.9871  1.9871  1.6154  1.6154  1.1802  1.1802  1.0815  1.0815  1.0405
  0.7522  0.7522  0.9465  0.7503  0.7503  0.5716  0.5716  0.6317  0.6317  0.5213
  0.5213  0.4512  0.4512  0.3924  0.3924  0.5166  0.2678  0.3586  0.3586  0.4258
  0.4258  0.4487  0.3247  0.3247  0.3418  0.4222  0.3827

  free energy =  -0.143775676802E+04  energy without entropy=  -0.143768698405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    274(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0643
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2506: real time    2.2508
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3231: real time    2.3421

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1815318E-04  (-0.6485353E-04)
 number of electron     896.0000662 magnetization 
 augmentation part      199.5642799 magnetization 

  free energy =  -0.143775678618E+04  energy without entropy=  -0.143768703022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5637: real time    0.5638
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0644: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.48129-17146.43000-17233.98775   -36.14642  -488.48664  -311.06255
  Hartree  2601.15001  2624.25900  2509.40213   -83.93345  -400.14066  -229.27716
  E(xc)   -3988.87622 -3988.66576 -3989.36455     4.13935     1.46617     0.73529
  Local    2216.47739  2221.48279  2427.61634   126.18442   879.38767   537.94853
  n-local -2675.26761 -2675.26761 -2675.26761     0.00000     0.00000     0.00000
  augment  1409.19796  1409.19796  1409.19796     0.00000     0.00000     0.00000
  Kinetic 10500.51419 10496.38983 10491.22501    -4.93640     8.45618     0.74525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.91705   -34.66527   -36.80994     5.30750     0.68271    -0.91064
  in kB     -22.67254   -24.62476   -26.14824     3.77023     0.48497    -0.64688
  external pressure =      -24.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -5.86 kB
  Total+kin.    -1.042      -7.124      -9.410       3.616      -1.450       1.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.75678618 eV

  energy  without entropy=    -1437.68703022  energy(sigma->0) =    -1437.73353419
 
 d Force =-0.2076390E+00[-0.332E+00,-0.831E-01]  d Energy =-0.2076929E+00 0.539E-04
 d Force =-0.7074049E+01[-0.894E+01,-0.521E+01]  d Ewald  =-0.7073904E+01-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.756786  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.358099 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5234: real time    0.6020
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4634.02       4582.12

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5198: real time   15.7300


--------------------------------------- Iteration    275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0587
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7398: real time    3.7401
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8665: real time    3.8889

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2095348E+00  (-0.6210547E-02)
 number of electron     896.0000629 magnetization 
 augmentation part      199.5733978 magnetization 

  free energy =  -0.143754723325E+04  energy without entropy=  -0.143747265278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6602: real time    3.6605
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7897: real time    3.8163

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9693785E-02  (-0.1039495E-01)
 number of electron     896.0000629 magnetization 
 augmentation part      199.5731049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.2852  1.9779  1.9779  1.5908  1.5908  1.2872  1.2872  1.0851  1.0851  1.1088
  0.7951  0.7951  0.9071  0.9071  0.8082  0.8082  0.7533  0.5271  0.5271  0.5231
  0.5231  0.3634  0.3634  0.4246  0.4246  0.5573  0.5155  0.5155  0.2732  0.4430
  0.4430  0.3447  0.3447  0.3168  0.3579  0.3721  0.3721  0.4540  0.4265

  free energy =  -0.143755692703E+04  energy without entropy=  -0.143748236112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0629
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3411: real time    3.3414
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4796: real time    3.4982

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4577642E-03  (-0.5371171E-03)
 number of electron     896.0000629 magnetization 
 augmentation part      199.5724460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.2629  1.8934  1.8934  1.8469  1.5282  1.0214  1.0214  1.1196  1.1196  1.0201
  1.0201  0.7925  0.7925  0.7781  0.4825  0.4825  0.4098  0.4098  0.4873  0.4873
  0.5764  0.5764  0.4774  0.4774  0.3562  0.3562  0.3361  0.3361  0.4835  0.4375
  0.4375  0.3553  0.3553  0.3409  0.3409

  free energy =  -0.143755738480E+04  energy without entropy=  -0.143748302460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    275(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0575
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2621: real time    2.2623
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3322: real time    2.3478

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3824136E-04  (-0.6379936E-04)
 number of electron     896.0000629 magnetization 
 augmentation part      199.5724460 magnetization 

  free energy =  -0.143755742304E+04  energy without entropy=  -0.143748297048E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5668: real time    0.5672
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17118.83461-17147.93696-17226.24892   -37.24959  -488.52853  -300.81444
  Hartree  2602.27567  2623.84294  2515.34675   -86.13105  -396.60396  -223.13877
  E(xc)   -3989.11629 -3988.80244 -3989.64013     3.96676     1.58872     0.88247
  Local    2214.87204  2224.36896  2414.19191   129.96882   875.06927   522.01784
  n-local -2675.65878 -2675.65878 -2675.65878     0.00000     0.00000     0.00000
  augment  1409.18284  1409.18284  1409.18284     0.00000     0.00000     0.00000
  Kinetic 10502.12499 10496.34468 10492.30231    -5.11800     8.28890    -0.07029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.78563   -34.29024   -36.15551     5.43692    -0.18560    -1.12318
  in kB     -21.86882   -24.35835   -25.68336     3.86216    -0.13184    -0.79786
  external pressure =      -23.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.35 kB
  Total+kin.    -0.254      -6.931      -8.851       3.468      -1.845       1.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.55742304 eV

  energy  without entropy=    -1437.48297048  energy(sigma->0) =    -1437.53260552
 
 d Force =-0.1992051E+00[-0.323E+00,-0.754E-01]  d Energy =-0.1993631E+00 0.158E-03
 d Force =-0.6878431E+01[-0.872E+01,-0.503E+01]  d Ewald  =-0.6878391E+01-0.399E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.557423  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.158736 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5207: real time    0.5833
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4633.59       4581.14

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4072: real time   15.6123


--------------------------------------- Iteration    276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0589
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7919: real time    3.7923
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9182: real time    3.9411

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1980402E+00  (-0.5595057E-02)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5817211 magnetization 

  free energy =  -0.143735934464E+04  energy without entropy=  -0.143728436079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6279: real time    3.6282
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7559: real time    3.7828

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8531847E-02  (-0.9301302E-02)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5797345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2506  1.8971  1.8971  1.8609  1.6059  1.6059  1.0913  1.0913  1.1114  0.9855
  0.9855  0.8635  0.8635  0.8011  0.7344  0.4977  0.4977  0.5677  0.5677  0.5834
  0.5143  0.5143  0.4284  0.4284  0.3603  0.3603  0.4460  0.4460  0.4182  0.4182
  0.3199  0.3199  0.4091  0.3529  0.3529  0.3433  0.3433

  free energy =  -0.143736787649E+04  energy without entropy=  -0.143729273802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4643: real time    3.4646
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5945: real time    3.6228

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3546994E-03  (-0.5879013E-03)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5802088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2534  1.9017  1.9017  1.8469  1.6319  1.6319  1.1212  1.1212  1.1218  1.0092
  1.0092  0.9046  0.9046  0.5388  0.5388  0.7498  0.7498  0.5559  0.5559  0.6039
  0.3481  0.3481  0.5222  0.5222  0.4689  0.4689  0.3491  0.3491  0.3936  0.3936
  0.4671  0.4671  0.3295  0.3823  0.3823  0.3553  0.3553  0.3672

  free energy =  -0.143736823119E+04  energy without entropy=  -0.143729331929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    276(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0594
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2475: real time    2.2478
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3145: real time    2.3346

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.8410643E-06  (-0.6912576E-04)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5802088 magnetization 

  free energy =  -0.143736823203E+04  energy without entropy=  -0.143729324099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.2007: real time    0.2008
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17118.31402-17149.12733-17218.96425   -38.76095  -487.67390  -289.64404
  Hartree  2603.49788  2623.05927  2520.99083   -88.38286  -392.58401  -216.77797
  E(xc)   -3989.34241 -3988.93583 -3989.89254     3.77105     1.70840     1.00531
  Local    2213.22696  2227.26087  2401.40955   134.18118   869.46096   504.96134
  n-local -2675.97086 -2675.97086 -2675.97086     0.00000     0.00000     0.00000
  augment  1409.16483  1409.16483  1409.16483     0.00000     0.00000     0.00000
  Kinetic 10503.67732 10496.14753 10493.27766    -5.28613     8.06013    -0.86860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.69176   -34.03299   -35.61626     5.52228    -1.02841    -1.32396
  in kB     -21.09179   -24.17561   -25.30030     3.92279    -0.73054    -0.94049
  external pressure =      -23.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.90 kB
  Total+kin.     0.502      -6.806      -8.381       3.284      -2.223       1.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.36823203 eV

  energy  without entropy=    -1437.29324099  energy(sigma->0) =    -1437.34323502
 
 d Force =-0.1887971E+00[-0.312E+00,-0.657E-01]  d Energy =-0.1891910E+00 0.394E-03
 d Force =-0.6614394E+01[-0.844E+01,-0.479E+01]  d Ewald  =-0.6614471E+01 0.774E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.368232  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.969545 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5256: real time    0.5843
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4633.73       4583.53

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5148: real time   15.7348


--------------------------------------- Iteration    277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0574
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8511: real time    3.8514
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9789: real time    3.9994

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1872449E+00  (-0.5854718E-02)
 number of electron     896.0000390 magnetization 
 augmentation part      199.5892462 magnetization 

  free energy =  -0.143718098624E+04  energy without entropy=  -0.143710940912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6268: real time    3.6271
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7560: real time    3.7808

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8862580E-02  (-0.9533062E-02)
 number of electron     896.0000390 magnetization 
 augmentation part      199.5876354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1254  1.7829  1.7829  1.7686  1.7686  1.6545  1.6545  1.0050  1.0050  0.9195
  0.9195  0.9088  0.8773  0.8773  0.5425  0.5425  0.4930  0.4930  0.2180  0.4198
  0.4198  0.2509  0.5418  0.5418  0.3905  0.3905  0.5106  0.3969  0.3969  0.4637
  0.4059  0.4059  0.3297  0.3557  0.3557

  free energy =  -0.143718984882E+04  energy without entropy=  -0.143711832485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0608
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4795: real time    3.4797
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6165: real time    3.6348

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4142182E-03  (-0.5599513E-03)
 number of electron     896.0000390 magnetization 
 augmentation part      199.5890220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1313  1.8868  1.7617  1.7617  1.7515  1.6489  1.6489  1.0071  1.0071  0.9316
  0.9316  0.9090  0.9090  0.8719  0.6593  0.6593  0.5026  0.5026  0.2247  0.2247
  0.4241  0.4241  0.5620  0.5620  0.4358  0.4358  0.5142  0.3964  0.3964  0.3749
  0.3749  0.3439  0.3439  0.3653  0.3653  0.4461

  free energy =  -0.143719026303E+04  energy without entropy=  -0.143711884188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    277(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0622
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2592: real time    2.2595
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3284: real time    2.3495

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2677107E-04  (-0.6800893E-04)
 number of electron     896.0000390 magnetization 
 augmentation part      199.5890220 magnetization 

  free energy =  -0.143719028981E+04  energy without entropy=  -0.143711885467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.95365-17150.03078-17212.13775   -40.67535  -485.90741  -277.62926
  Hartree  2604.09526  2622.24924  2526.91447   -90.67534  -388.09527  -210.17007
  E(xc)   -3989.53648 -3989.05340 -3990.10968     3.55205     1.82907     1.11169
  Local    2212.34196  2229.84719  2388.72110   138.76241   862.64419   486.90164
  n-local -2676.19232 -2676.19232 -2676.19232     0.00000     0.00000     0.00000
  augment  1409.17862  1409.17862  1409.17862     0.00000     0.00000     0.00000
  Kinetic 10505.11596 10495.85924 10494.16111    -5.44972     7.74847    -1.67522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.58212   -33.77368   -35.09593     5.51405    -1.78093    -1.46122
  in kB     -20.30355   -23.99141   -24.93068     3.91695    -1.26510    -1.03799
  external pressure =      -23.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.45 kB
  Total+kin.     1.262      -6.664      -7.933       3.033      -2.540       1.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.19028981 eV

  energy  without entropy=    -1437.11885467  energy(sigma->0) =    -1437.16647810
 
 d Force =-0.1771247E+00[-0.300E+00,-0.543E-01]  d Energy =-0.1779422E+00 0.818E-03
 d Force =-0.6282999E+01[-0.809E+01,-0.448E+01]  d Ewald  =-0.6283180E+01 0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.190290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.791602 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5222: real time    0.5925
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4636.69       4583.67

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6197: real time   15.8395


--------------------------------------- Iteration    278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0581
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8085: real time    3.8088
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9344: real time    3.9563

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1755993E+00  (-0.5965973E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.5989475 magnetization 

  free energy =  -0.143701466373E+04  energy without entropy=  -0.143695054188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0619
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6282: real time    3.6285
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7649: real time    3.7841

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9485653E-02  (-0.1007083E-01)
 number of electron     896.0000277 magnetization 
 augmentation part      199.5963466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1680  1.9991  1.7265  1.7265  1.7801  1.7160  1.7160  1.0037  1.0037  0.9208
  0.9208  0.8266  0.8266  0.9230  0.9230  0.8690  0.4942  0.4942  0.2249  0.2249
  0.4244  0.4244  0.5642  0.5642  0.5500  0.4536  0.4536  0.4921  0.3695  0.3695
  0.3931  0.3931  0.3827  0.3827  0.3313  0.3561  0.3561  0.4344

  free energy =  -0.143702414939E+04  energy without entropy=  -0.143696007393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0606
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3847: real time    3.3851
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5215: real time    3.5396

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4510955E-03  (-0.5594114E-03)
 number of electron     896.0000277 magnetization 
 augmentation part      199.5971776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1767  2.0100  1.7293  1.7293  1.8472  1.7170  1.7170  0.9256  0.9256  1.0071
  1.0071  0.9559  0.9559  0.8753  0.8753  0.8697  0.5003  0.5003  0.2252  0.2252
  0.4376  0.4376  0.5589  0.5589  0.4629  0.4629  0.5279  0.2813  0.3562  0.3562
  0.3786  0.3786  0.4920  0.4082  0.4082  0.3415  0.3886  0.3886  0.3989

  free energy =  -0.143702460048E+04  energy without entropy=  -0.143696061849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    278(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0694
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    2.2994: real time    2.2996
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3616: real time    2.3955

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5007778E-04  (-0.6427994E-04)
 number of electron     896.0000277 magnetization 
 augmentation part      199.5971776 magnetization 

  free energy =  -0.143702465056E+04  energy without entropy=  -0.143696059838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.80966-17150.68427-17205.74424   -42.97940  -483.22966  -264.85820
  Hartree  2604.92875  2620.91323  2532.63928   -93.03426  -383.52007  -203.58769
  E(xc)   -3989.70502 -3989.15599 -3990.29155     3.31374     1.94212     1.19490
  Local    2211.40033  2232.66441  2376.60903   143.72379   855.01423   468.18719
  n-local -2676.29872 -2676.29872 -2676.29872     0.00000     0.00000     0.00000
  augment  1409.21195  1409.21195  1409.21195     0.00000     0.00000     0.00000
  Kinetic 10506.38116 10495.48195 10494.89022    -5.61863     7.36832    -2.46471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.52269   -33.49892   -34.61550     5.40524    -2.42507    -1.52852
  in kB     -19.55097   -23.79623   -24.58941     3.83966    -1.72267    -1.08579
  external pressure =      -22.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.01 kB
  Total+kin.     1.983      -6.498      -7.522       2.716      -2.792       1.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02465056 eV

  energy  without entropy=    -1436.96059838  energy(sigma->0) =    -1437.00329983
 
 d Force =-0.1649906E+00[-0.288E+00,-0.421E-01]  d Energy =-0.1656392E+00 0.649E-03
 d Force =-0.5883698E+01[-0.767E+01,-0.409E+01]  d Ewald  =-0.5883972E+01 0.275E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.024651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.625963 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5239: real time    0.5791
    FEWALD:  cpu time    0.0081: real time    0.0085

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4636.41       4578.19

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5374: real time   15.7629


--------------------------------------- Iteration    279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8173: real time    3.8177
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9458: real time    3.9783

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1611095E+00  (-0.5167021E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6044631 magnetization 

  free energy =  -0.143686349094E+04  energy without entropy=  -0.143680881742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6498: real time    3.6501
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7785: real time    3.8118

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8591004E-02  (-0.9248865E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6020601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.2027  2.1144  1.8196  1.7362  1.7362  1.5545  1.0933  1.0933  1.0941  1.0941
  0.7626  0.7626  0.8078  0.8078  0.7641  0.5456  0.5456  0.1638  0.4692  0.4692
  0.5143  0.5143  0.2685  0.2685  0.4735  0.4735  0.3659  0.3659  0.4860  0.4404
  0.4237  0.4237  0.3320  0.3492  0.3865  0.3865

  free energy =  -0.143687208195E+04  energy without entropy=  -0.143681747288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0694
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4294: real time    3.4296
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5694: real time    3.5934

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3816903E-03  (-0.5329970E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6039686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.2070  2.1263  1.8198  1.7695  1.7695  1.5032  1.1586  1.1586  1.0973  1.0973
  0.7404  0.7404  0.8326  0.8326  0.7814  0.4960  0.4960  0.1671  0.5307  0.5307
  0.4629  0.4629  0.4809  0.4809  0.5217  0.5217  0.2684  0.2684  0.3686  0.3686
  0.4225  0.4225  0.4379  0.3340  0.3499  0.3785  0.3785

  free energy =  -0.143687246364E+04  energy without entropy=  -0.143681772653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    279(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0678
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2220: real time    2.2222
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2936: real time    2.3182

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3665898E-04  (-0.5820325E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6039686 magnetization 

  free energy =  -0.143687250030E+04  energy without entropy=  -0.143681779422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5500: real time    0.5502
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.95657-17151.13171-17199.73186   -45.65377  -479.65829  -251.42828
  Hartree  2605.19226  2619.61077  2538.40397   -95.34195  -378.56739  -196.84364
  E(xc)   -3989.85125 -3989.25146 -3990.44034     3.06214     2.04226     1.25433
  Local    2211.28975  2235.09467  2364.74618   148.97961   846.25912   448.68852
  n-local -2676.31045 -2676.31045 -2676.31045     0.00000     0.00000     0.00000
  augment  1409.25947  1409.25947  1409.25947     0.00000     0.00000     0.00000
  Kinetic 10507.41113 10495.10927 10495.45846    -5.80992     6.95747    -3.23661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.59713   -33.25093   -34.24605     5.23611    -2.96682    -1.56569
  in kB     -18.89349   -23.62007   -24.32697     3.71951    -2.10751    -1.11220
  external pressure =      -22.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.64 kB
  Total+kin.     2.604      -6.338      -7.198       2.366      -2.986       1.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.87250030 eV

  energy  without entropy=    -1436.81779422  energy(sigma->0) =    -1436.85426494
 
 d Force =-0.1519121E+00[-0.274E+00,-0.299E-01]  d Energy =-0.1521503E+00 0.238E-03
 d Force =-0.5417649E+01[-0.719E+01,-0.364E+01]  d Ewald  =-0.5418003E+01 0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.872500  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.473813 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5283: real time    0.5848
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4634.02       4575.38

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5287: real time   15.7734


--------------------------------------- Iteration    280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7521: real time    3.7525
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8816: real time    3.9074

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1456671E+00  (-0.4007305E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6110367 magnetization 

  free energy =  -0.143672679650E+04  energy without entropy=  -0.143668174030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0686
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6521: real time    3.6524
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.8164

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7450375E-02  (-0.8036457E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6079809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1958  1.9887  1.9887  1.9282  1.5782  1.5782  1.2425  1.2425  1.1091  1.1091
  0.7758  0.7758  0.8439  0.8439  0.7553  0.6716  0.6716  0.5234  0.5234  0.4532
  0.4532  0.1874  0.5550  0.5114  0.5114  0.4749  0.4749  0.2703  0.2703  0.3659
  0.3659  0.4363  0.4363  0.3238  0.3430  0.3430  0.3939  0.3939  0.3774

  free energy =  -0.143673424688E+04  energy without entropy=  -0.143668932690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0653
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.2822: real time    3.2825
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4231: real time    3.4447

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3516446E-03  (-0.4253479E-03)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6084706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.0191  2.0191  2.1172  1.9831  1.3747  1.3747  1.1616  1.1616  1.0162  1.0162
  0.8765  0.8765  0.7217  0.7217  0.6886  0.6886  0.6284  0.4165  0.4165  0.4973
  0.4973  0.1890  0.4366  0.4366  0.2674  0.2674  0.2909  0.4370  0.4370  0.3710
  0.3710  0.4491  0.3691  0.3691  0.3989

  free energy =  -0.143673459852E+04  energy without entropy=  -0.143668958361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    280(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0660
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1210: real time    2.1212
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1936: real time    2.2149

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3429646E-04  (-0.4646628E-04)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6084706 magnetization 

  free energy =  -0.143673463282E+04  energy without entropy=  -0.143668964207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17118.48369-17151.41727-17194.02941   -48.67495  -475.22756  -237.44687
  Hartree  2605.30532  2618.12698  2544.02624   -97.75178  -373.55375  -189.97863
  E(xc)   -3989.97815 -3989.34215 -3990.55928     2.79711     2.12824     1.28863
  Local    2211.65884  2237.41107  2353.24312   154.63860   836.77139   428.52410
  n-local -2676.20242 -2676.20242 -2676.20242     0.00000     0.00000     0.00000
  augment  1409.30498  1409.30498  1409.30498     0.00000     0.00000     0.00000
  Kinetic 10508.17497 10494.79011 10495.88099    -6.01682     6.53434    -3.98927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.85162   -32.96018   -33.96726     4.99216    -3.34733    -1.60204
  in kB     -18.36391   -23.41354   -24.12892     3.54622    -2.37781    -1.13802
  external pressure =      -21.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.33 kB
  Total+kin.     3.094      -6.138      -6.945       1.977      -3.084       1.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.73463282 eV

  energy  without entropy=    -1436.68964207  energy(sigma->0) =    -1436.71963590
 
 d Force =-0.1376088E+00[-0.259E+00,-0.159E-01]  d Energy =-0.1378675E+00 0.259E-03
 d Force =-0.4889356E+01[-0.665E+01,-0.313E+01]  d Ewald  =-0.4889771E+01 0.416E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.734633  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.335945 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5318: real time    0.5821
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4636.12       4575.09

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.2554: real time   15.5744


--------------------------------------- Iteration    281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1181
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7678: real time    3.7872
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8984: real time    3.9957

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1309504E+00  (-0.4572209E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6141078 magnetization 

  free energy =  -0.143660364811E+04  energy without entropy=  -0.143656687034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0678
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6460: real time    3.6463
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7778: real time    3.8091

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7528238E-02  (-0.8108329E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.6131395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1382  2.1382  2.1216  1.9020  1.4888  1.4888  1.2243  1.2243  1.0831  1.0831
  0.8414  0.8414  0.7317  0.7317  0.8353  0.4518  0.4518  0.7280  0.6418  0.4957
  0.4957  0.2226  0.2635  0.2635  0.4506  0.4506  0.4763  0.4763  0.4301  0.4301
  0.3632  0.3632  0.3381  0.3381  0.4436  0.3911  0.3911

  free energy =  -0.143661117635E+04  energy without entropy=  -0.143657448788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3728: real time    3.3732
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5026: real time    3.5329

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3566071E-03  (-0.4462673E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.6126033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1587  2.1587  2.1674  1.9110  1.6987  1.2928  1.2928  1.1221  1.1221  1.0014
  1.0014  0.8966  0.8966  0.7393  0.7393  0.7670  0.4484  0.4484  0.6394  0.5119
  0.5119  0.5255  0.5255  0.2280  0.2558  0.2558  0.4500  0.4500  0.3539  0.3539
  0.4404  0.4404  0.4709  0.4478  0.3448  0.3448  0.3597  0.3843

  free energy =  -0.143661153295E+04  energy without entropy=  -0.143657479759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    281(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0693
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1219: real time    2.1221
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1855: real time    2.2188

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2098670E-04  (-0.4714693E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.6126033 magnetization 

  free energy =  -0.143661155394E+04  energy without entropy=  -0.143657487133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.48916-17151.58472-17188.54894   -52.01977  -469.98598  -223.03179
  Hartree  2604.90052  2616.40795  2549.79136  -100.17750  -368.45387  -183.06155
  E(xc)   -3990.08215 -3989.42724 -3990.64375     2.52459     2.19924     1.30047
  Local    2212.99026  2239.69178  2341.73562   160.58875   826.56251   407.91765
  n-local -2675.99089 -2675.99089 -2675.99089     0.00000     0.00000     0.00000
  augment  1409.35635  1409.35635  1409.35635     0.00000     0.00000     0.00000
  Kinetic 10508.63237 10494.56424 10496.14216    -6.25620     6.10807    -4.69409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.31418   -32.61401   -33.78957     4.65988    -3.57003    -1.56930
  in kB     -17.98214   -23.16763   -24.00269     3.31018    -2.53600    -1.11477
  external pressure =      -21.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.07 kB
  Total+kin.     3.433      -5.889      -6.769       1.542      -3.093       1.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.61155394 eV

  energy  without entropy=    -1436.57487133  energy(sigma->0) =    -1436.59932640
 
 d Force =-0.1226208E+00[-0.244E+00,-0.148E-02]  d Energy =-0.1230789E+00 0.458E-03
 d Force =-0.4307108E+01[-0.605E+01,-0.256E+01]  d Ewald  =-0.4307560E+01 0.451E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.611554  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.212867 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5210: real time    0.5748
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36842.34 KBytes
  max/ min on nodes  :       4640.20       4570.31

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3167: real time   15.6268


--------------------------------------- Iteration    282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0682
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7399: real time    3.7402
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8682: real time    3.8981

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1149901E+00  (-0.4148378E-02)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6184172 magnetization 

  free energy =  -0.143649654288E+04  energy without entropy=  -0.143646546668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0707
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6658: real time    3.6662
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8045: real time    3.8315

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6677461E-02  (-0.7260375E-02)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6162246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2031  2.2031  1.9863  1.9863  1.7477  1.3593  1.3593  1.0672  1.0672  0.9184
  0.9184  0.7804  0.7084  0.7084  0.5806  0.5806  0.4606  0.4606  0.5250  0.5250
  0.2373  0.2634  0.3054  0.3054  0.4024  0.4024  0.4799  0.4799  0.4633  0.4633
  0.3686  0.3999  0.3999  0.4214  0.4214

  free energy =  -0.143650322034E+04  energy without entropy=  -0.143647193853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.0846
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.3591: real time    3.3594
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5089: real time    3.5393

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3068747E-03  (-0.3944989E-03)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6164302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.2177  2.2177  1.9902  1.9902  1.7495  1.4014  1.4014  1.1076  1.1076  0.8687
  0.8687  0.8510  0.7167  0.7167  0.6333  0.6333  0.4480  0.4480  0.5278  0.5278
  0.4716  0.4716  0.2348  0.2605  0.3105  0.3105  0.4709  0.4709  0.4015  0.4015
  0.3681  0.3938  0.3938  0.4464  0.4464  0.4719

  free energy =  -0.143650352722E+04  energy without entropy=  -0.143647236643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    282(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1219
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1367: real time    2.1369
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2002: real time    2.2859

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1858822E-04  (-0.4193626E-04)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6164302 magnetization 

  free energy =  -0.143650354580E+04  energy without entropy=  -0.143647239533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5526: real time    0.5528
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0395: real time    0.0398
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.07495-17151.67347-17183.19231   -55.66430  -463.99678  -208.30965
  Hartree  2604.00338  2614.55580  2555.37437  -102.67873  -363.06028  -176.13876
  E(xc)   -3990.16689 -3989.50347 -3990.69459     2.24575     2.24938     1.28933
  Local    2215.34321  2241.88713  2330.51252   166.85801   815.43362   387.00807
  n-local -2675.69605 -2675.69605 -2675.69605     0.00000     0.00000     0.00000
  augment  1409.42097  1409.42097  1409.42097     0.00000     0.00000     0.00000
  Kinetic 10508.80955 10494.47989 10496.30393    -6.51428     5.71952    -5.35688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.99225   -32.16067   -33.60264     4.24645    -3.65454    -1.50789
  in kB     -17.75345   -22.84559   -23.86991     3.01650    -2.59604    -1.07115
  external pressure =      -21.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.84 kB
  Total+kin.     3.617      -5.558      -6.590       1.070      -3.028       1.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.50354580 eV

  energy  without entropy=    -1436.47239533  energy(sigma->0) =    -1436.49316231
 
 d Force =-0.1075747E+00[-0.229E+00, 0.136E-01]  d Energy =-0.1080081E+00 0.433E-03
 d Force =-0.3681446E+01[-0.542E+01,-0.195E+01]  d Ewald  =-0.3681921E+01 0.475E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.503546  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.104858 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5183: real time    0.6166
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36846.28 KBytes
  max/ min on nodes  :       4639.78       4572.28

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3203: real time   15.6779


--------------------------------------- Iteration    283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7401: real time    3.7404
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.9343

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1000689E+00  (-0.4159016E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6207424 magnetization 

  free energy =  -0.143640345832E+04  energy without entropy=  -0.143637374494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0893
    SETDIJ:  cpu time    0.0250: real time    0.0350
     EDDAV:  cpu time    3.6629: real time    3.6634
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8395

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6652407E-02  (-0.7263688E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6161731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.2292  2.2292  2.0335  2.0335  1.8017  1.3905  1.3905  1.1756  1.1756  0.8730
  0.8730  0.8562  0.8562  0.8402  0.7654  0.7654  0.4591  0.4591  0.5325  0.5325
  0.5183  0.5183  0.2671  0.2671  0.2566  0.3938  0.3938  0.3174  0.3174  0.4664
  0.4664  0.4792  0.4792  0.3876  0.3876  0.4310  0.4310  0.4662

  free energy =  -0.143641011073E+04  energy without entropy=  -0.143638095517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4248: real time    3.4251
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5629: real time    3.5876

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2642536E-03  (-0.4070856E-03)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6182208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2280  2.2280  2.0706  2.0706  1.6996  1.3845  1.3845  1.1599  1.1599  0.9849
  0.9849  0.9926  0.8311  0.8311  0.7177  0.7177  0.6322  0.6322  0.4699  0.4699
  0.5128  0.5128  0.2684  0.2684  0.2518  0.4104  0.4104  0.3286  0.3286  0.4704
  0.4704  0.4782  0.4782  0.4545  0.4545  0.3963  0.3963  0.4059  0.4059

  free energy =  -0.143641037498E+04  energy without entropy=  -0.143638115662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    283(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1152: real time    2.1154
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1882: real time    2.2137

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1961862E-04  (-0.4269898E-04)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6182208 magnetization 

  free energy =  -0.143641039460E+04  energy without entropy=  -0.143638124965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.34161-17151.71905-17177.85655   -59.58557  -457.33598  -193.41553
  Hartree  2602.52188  2612.58353  2560.98657  -105.18193  -357.75290  -169.24562
  E(xc)   -3990.24215 -3989.58097 -3990.71786     1.96600     2.28017     1.25670
  Local    2218.92514  2243.98556  2319.23998   173.36313   803.84673   365.97868
  n-local -2675.30620 -2675.30620 -2675.30620     0.00000     0.00000     0.00000
  augment  1409.48074  1409.48074  1409.48074     0.00000     0.00000     0.00000
  Kinetic 10508.66526 10494.51005 10496.32927    -6.79124     5.36791    -5.97716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.92842   -31.67781   -33.47552     3.77039    -3.59407    -1.40293
  in kB     -17.70811   -22.50259   -23.77961     2.67833    -2.55308    -0.99658
  external pressure =      -21.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.68 kB
  Total+kin.     3.616      -5.203      -6.455       0.574      -2.887       1.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.41039460 eV

  energy  without entropy=    -1436.38124965  energy(sigma->0) =    -1436.40067962
 
 d Force =-0.9282234E-01[-0.214E+00, 0.280E-01]  d Energy =-0.9315120E-01 0.329E-03
 d Force =-0.3022994E+01[-0.475E+01,-0.129E+01]  d Ewald  =-0.3023466E+01 0.473E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.410395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.011707 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5182: real time    0.5721
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4638.52       4570.31

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3438: real time   15.6349


--------------------------------------- Iteration    284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0612
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7437: real time    3.7439
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8726: real time    3.8961

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8520023E-01  (-0.3983562E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6206777 magnetization 

  free energy =  -0.143632517475E+04  energy without entropy=  -0.143629436215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.1940
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6277: real time    3.6280
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7660: real time    3.9164

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6237503E-02  (-0.6833368E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6178322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.1687  2.1687  2.1445  2.1445  1.6205  1.5611  1.2085  1.2085  1.0752  1.0752
  0.8970  0.8970  0.6163  0.6163  0.6974  0.4970  0.4970  0.4880  0.4880  0.2320
  0.2984  0.2984  0.5050  0.5050  0.5150  0.5150  0.3101  0.4348  0.4348  0.3711
  0.3711  0.4177  0.4177  0.4057  0.4494  0.4568

  free energy =  -0.143633141226E+04  energy without entropy=  -0.143630026232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0621
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3620: real time    3.3623
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4928: real time    3.5184

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2816941E-03  (-0.3793973E-03)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6192318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8114
  2.1721  2.1721  2.1923  2.1923  1.6569  1.6569  1.2187  1.2187  1.0909  1.0909
  0.8982  0.8982  0.7386  0.7386  0.6678  0.4852  0.4852  0.5750  0.5750  0.2359
  0.4390  0.4390  0.4576  0.4576  0.2871  0.2871  0.5266  0.5266  0.3377  0.3701
  0.3701  0.4266  0.4266  0.4369  0.4369  0.4501  0.3870

  free energy =  -0.143633169395E+04  energy without entropy=  -0.143630069165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    284(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0643
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2023: real time    2.2025
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2659: real time    2.2946

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2734586E-04  (-0.4498090E-04)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6192318 magnetization 

  free energy =  -0.143633172130E+04  energy without entropy=  -0.143630062295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.38521-17151.74854-17172.43747   -63.76103  -450.09040  -178.49361
  Hartree  2600.54962  2610.72599  2566.82262  -107.73550  -352.33285  -162.51673
  E(xc)   -3990.29819 -3989.65029 -3990.71384     1.68518     2.29154     1.20053
  Local    2223.78984  2245.87471  2307.67036   180.11648   791.66335   345.07957
  n-local -2674.85325 -2674.85325 -2674.85325     0.00000     0.00000     0.00000
  augment  1409.54893  1409.54893  1409.54893     0.00000     0.00000     0.00000
  Kinetic 10508.23874 10494.65887 10496.27671    -7.06887     5.06876    -6.53252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.04100   -31.07507   -33.31743     3.23626    -3.39960    -1.26274
  in kB     -17.78808   -22.07443   -23.66731     2.29890    -2.41493    -0.89700
  external pressure =      -21.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.52 kB
  Total+kin.     3.489      -4.763      -6.297       0.060      -2.678       1.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.33172130 eV

  energy  without entropy=    -1436.30062295  energy(sigma->0) =    -1436.32135518
 
 d Force =-0.7835374E-01[-0.199E+00, 0.422E-01]  d Energy =-0.7867330E-01 0.320E-03
 d Force =-0.2345522E+01[-0.407E+01,-0.619E+00]  d Ewald  =-0.2345989E+01 0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.331721  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.933034 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5267: real time    0.5798
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4639.22       4570.73

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3377: real time   15.6873


--------------------------------------- Iteration    285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7567: real time    3.7570
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8865: real time    3.9146

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7173412E-01  (-0.4051702E-02)
 number of electron     896.0000503 magnetization 
 augmentation part      199.6223721 magnetization 

  free energy =  -0.143625995983E+04  energy without entropy=  -0.143622321085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0782
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6392: real time    3.6399
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7705: real time    3.8122

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6568585E-02  (-0.7162517E-02)
 number of electron     896.0000503 magnetization 
 augmentation part      199.6175028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.2776  2.1799  2.1799  2.0082  2.0082  1.6004  1.1972  1.1972  1.1126  1.1126
  1.0703  1.0703  0.8519  0.8519  0.6123  0.6123  0.5001  0.5001  0.4694  0.4694
  0.6308  0.2483  0.2483  0.5301  0.5301  0.4770  0.4770  0.3159  0.3159  0.4252
  0.4252  0.4818  0.4818  0.3636  0.3636  0.4178  0.4178  0.4130  0.4130

  free energy =  -0.143626652841E+04  energy without entropy=  -0.143622986032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0695
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4025: real time    3.4028
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5417: real time    3.5671

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3082694E-03  (-0.3919641E-03)
 number of electron     896.0000502 magnetization 
 augmentation part      199.6188342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8205
  2.3031  2.2453  2.2453  1.8715  1.8715  1.2042  1.1253  1.1253  1.0901  1.0901
  0.9181  0.9181  0.7801  0.6659  0.6659  0.4770  0.4770  0.5729  0.5729  0.2341
  0.2733  0.2733  0.5439  0.5439  0.4883  0.4883  0.3254  0.4330  0.4330  0.4007
  0.4007  0.4053  0.4053  0.4126  0.4374

  free energy =  -0.143626683668E+04  energy without entropy=  -0.143623031581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    285(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1407: real time    2.1409
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2042: real time    2.2386

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2254754E-04  (-0.4102197E-04)
 number of electron     896.0000502 magnetization 
 augmentation part      199.6188342 magnetization 

  free energy =  -0.143626685923E+04  energy without entropy=  -0.143623044522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.28946-17151.77977-17166.83535   -68.16881  -442.35656  -163.69253
  Hartree  2597.59438  2608.97072  2572.67491  -110.25107  -347.14171  -155.89897
  E(xc)   -3990.33734 -3989.71240 -3990.68829     1.40522     2.28689     1.12838
  Local    2230.46583  2247.51822  2295.83450   187.00799   779.34005   324.45603
  n-local -2674.37528 -2674.37528 -2674.37528     0.00000     0.00000     0.00000
  augment  1409.62002  1409.62002  1409.62002     0.00000     0.00000     0.00000
  Kinetic 10507.56596 10494.95213 10496.21291    -7.32151     4.81085    -7.04170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.38736   -30.43784   -33.18806     2.67183    -3.06048    -1.04879
  in kB     -18.03412   -21.62177   -23.57541     1.89796    -2.17404    -0.74501
  external pressure =      -21.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.42 kB
  Total+kin.     3.196      -4.300      -6.158      -0.453      -2.394       1.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.26685923 eV

  energy  without entropy=    -1436.23044522  energy(sigma->0) =    -1436.25472123
 
 d Force =-0.6457565E-01[-0.185E+00, 0.558E-01]  d Energy =-0.6486207E-01 0.286E-03
 d Force =-0.1665942E+01[-0.339E+01, 0.619E-01]  d Ewald  =-0.1666408E+01 0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.266859  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.868172 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5322: real time    0.5869
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4640.48       4571.16

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3641: real time   15.6192


--------------------------------------- Iteration    286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0668
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7603: real time    3.7606
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8913: real time    3.9169

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5850960E-01  (-0.3872802E-02)
 number of electron     896.0000429 magnetization 
 augmentation part      199.6200343 magnetization 

  free energy =  -0.143620832708E+04  energy without entropy=  -0.143616338761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6376: real time    3.6379
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7670: real time    3.8046

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5954053E-02  (-0.6560152E-02)
 number of electron     896.0000429 magnetization 
 augmentation part      199.6180883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.3012  2.1724  2.1724  1.8438  1.8438  1.5743  1.2816  1.0878  1.0878  1.0937
  1.0937  0.9025  0.6996  0.6996  0.4948  0.4948  0.6729  0.6729  0.5414  0.5414
  0.5555  0.5555  0.2698  0.2698  0.2557  0.4363  0.4363  0.3983  0.3983  0.4703
  0.4703  0.3449  0.3654  0.4106  0.4106  0.4625  0.4300

  free energy =  -0.143621428114E+04  energy without entropy=  -0.143616971869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1039: real time    0.1376
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3328: real time    3.3332
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5303: real time    3.5634

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2379772E-03  (-0.3608222E-03)
 number of electron     896.0000429 magnetization 
 augmentation part      199.6180731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.3169  2.1608  2.1608  1.8458  1.8458  1.6299  1.2967  1.1089  1.1089  1.0568
  1.0568  0.9398  0.7416  0.7416  0.7458  0.6469  0.6469  0.5271  0.5271  0.5377
  0.5377  0.4264  0.4264  0.2736  0.2736  0.2894  0.3225  0.4357  0.4357  0.4056
  0.4056  0.4473  0.4473  0.3623  0.4229  0.4229  0.4146  0.4437

  free energy =  -0.143621451911E+04  energy without entropy=  -0.143616971865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    286(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0609
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0937: real time    2.0940
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1649: real time    2.1821

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1641152E-04  (-0.3416096E-04)
 number of electron     896.0000429 magnetization 
 augmentation part      199.6180731 magnetization 

  free energy =  -0.143621453553E+04  energy without entropy=  -0.143616983509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.12330-17151.82155-17160.95897   -72.78903  -434.23925  -149.16528
  Hartree  2593.96671  2606.91876  2578.65134  -112.88567  -341.67870  -149.50583
  E(xc)   -3990.36442 -3989.77062 -3990.64832     1.12634     2.26829     1.03629
  Local    2238.70368  2249.33806  2283.55118   194.18129   766.43463   304.31879
  n-local -2673.83733 -2673.83733 -2673.83733     0.00000     0.00000     0.00000
  augment  1409.69950  1409.69950  1409.69950     0.00000     0.00000     0.00000
  Kinetic 10506.65193 10495.32340 10496.12582    -7.54590     4.59047    -7.47127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.93470   -29.78124   -33.04825     2.08703    -2.62457    -0.78731
  in kB     -18.42293   -21.15535   -23.47609     1.48254    -1.86439    -0.55927
  external pressure =      -21.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.36 kB
  Total+kin.     2.761      -3.829      -6.008      -0.960      -2.068       1.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.21453553 eV

  energy  without entropy=    -1436.16983509  energy(sigma->0) =    -1436.19963538
 
 d Force =-0.5175464E-01[-0.172E+00, 0.685E-01]  d Energy =-0.5232371E-01 0.569E-03
 d Force =-0.1000064E+01[-0.273E+01, 0.733E+00]  d Ewald  =-0.1000528E+01 0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.214536  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.815848 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5330: real time    0.6076
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4637.25       4574.81

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2925: real time   15.5422


--------------------------------------- Iteration    287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0569
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7120: real time    3.7124
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8377: real time    3.8583

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4664605E-01  (-0.3598126E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.6191403 magnetization 

  free energy =  -0.143616787306E+04  energy without entropy=  -0.143611369187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6511: real time    3.6514
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7891: real time    3.8128

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5520175E-02  (-0.6143996E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.6169543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.1694  2.1694  2.1763  1.9813  1.4980  1.4980  1.2615  1.0403  1.0403  0.8565
  0.8565  0.8693  0.6859  0.6859  0.5885  0.5885  0.4794  0.4794  0.5179  0.5179
  0.6160  0.2437  0.2437  0.4047  0.4047  0.3137  0.3137  0.5010  0.4570  0.4570
  0.4021  0.4021  0.3867  0.3867  0.4381

  free energy =  -0.143617339324E+04  energy without entropy=  -0.143611925783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0654
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3407: real time    3.3410
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4693: real time    3.5003

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2538632E-03  (-0.3513829E-03)
 number of electron     896.0000294 magnetization 
 augmentation part      199.6164630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2254  2.2254  2.1419  1.9679  1.5300  1.5300  1.2202  1.0457  1.0457  0.9189
  0.9189  0.9582  0.7094  0.7094  0.5556  0.5556  0.5638  0.5638  0.4276  0.4276
  0.5965  0.2627  0.2627  0.4270  0.4270  0.2866  0.4855  0.4855  0.3182  0.4446
  0.4446  0.4068  0.4068  0.3842  0.3842  0.4149

  free energy =  -0.143617364710E+04  energy without entropy=  -0.143611938156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    287(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0603
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.0642: real time    2.0644
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1274: real time    2.1534

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1573144E-04  (-0.3719512E-04)
 number of electron     896.0000294 magnetization 
 augmentation part      199.6164630 magnetization 

  free energy =  -0.143617366283E+04  energy without entropy=  -0.143611945611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17140.93529-17151.87439-17154.72961   -77.60330  -425.84707  -135.06594
  Hartree  2589.36660  2605.18191  2584.74677  -115.45212  -336.39124  -143.39146
  E(xc)   -3990.37628 -3989.82375 -3990.59598     0.85082     2.24083     0.92768
  Local    2248.93754  2250.78683  2270.79637   201.42283   753.51569   284.91732
  n-local -2673.29031 -2673.29031 -2673.29031     0.00000     0.00000     0.00000
  augment  1409.78352  1409.78352  1409.78352     0.00000     0.00000     0.00000
  Kinetic 10505.51975 10495.76607 10496.06065    -7.71793     4.38632    -7.83384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.62596   -29.10160   -32.86008     1.50030    -2.09548    -0.44624
  in kB     -18.91397   -20.67256   -23.34243     1.06575    -1.48854    -0.31699
  external pressure =      -20.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.31 kB
  Total+kin.     2.224      -3.348      -5.818      -1.449      -1.701       1.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.17366283 eV

  energy  without entropy=    -1436.11945611  energy(sigma->0) =    -1436.15559392
 
 d Force =-0.4025093E-01[-0.161E+00, 0.801E-01]  d Energy =-0.4087269E-01 0.622E-03
 d Force =-0.3641776E+00[-0.211E+01, 0.138E+01]  d Ewald  =-0.3646377E+00 0.460E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.173663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.774975 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5279: real time    0.5915
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4639.36       4572.56

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.1638: real time   15.3895


--------------------------------------- Iteration    288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0606
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7128: real time    3.7132
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8395: real time    3.8636

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3689766E-01  (-0.4285632E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6162946 magnetization 

  free energy =  -0.143613674945E+04  energy without entropy=  -0.143607307668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6512: real time    3.6516
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8069

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5781119E-02  (-0.6391731E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6141137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2525  2.2525  2.0575  2.0575  1.6115  1.4170  1.2117  1.0510  1.0510  1.1067
  1.0185  1.0185  0.7326  0.7326  0.6493  0.6493  0.5926  0.5926  0.4887  0.4887
  0.5973  0.2762  0.2762  0.2712  0.2712  0.4739  0.4739  0.3967  0.3967  0.4084
  0.4084  0.4405  0.4405  0.3645  0.4033  0.4033  0.4395  0.4395

  free energy =  -0.143614253056E+04  energy without entropy=  -0.143607920396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0590
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2306: real time    3.2309
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    3.3596: real time    3.4064

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.2482017E-03  (-0.3359073E-03)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6146709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.2393  2.2393  2.1003  2.1003  1.4597  1.4597  1.2294  1.0568  1.0568  1.0989
  1.0545  1.0545  0.7939  0.7939  0.7491  0.7491  0.5925  0.5925  0.4833  0.4833
  0.2731  0.2731  0.4230  0.4230  0.5719  0.2835  0.2835  0.4614  0.4614  0.4374
  0.4374  0.4500  0.4500  0.4006  0.4006  0.4431  0.4431  0.3646  0.3630

  free energy =  -0.143614277877E+04  energy without entropy=  -0.143607922022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    288(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0622
    SETDIJ:  cpu time    0.0249: real time    0.0443
     EDDAV:  cpu time    2.0786: real time    2.0787
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1407: real time    2.1875

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2105339E-04  (-0.3380413E-04)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6146709 magnetization 

  free energy =  -0.143614279982E+04  energy without entropy=  -0.143607934866E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5627: real time    0.5628
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.75305-17151.92743-17148.08391   -82.59156  -417.29326  -121.54581
  Hartree  2584.16560  2603.37054  2590.87203  -118.13631  -331.25032  -137.60671
  E(xc)   -3990.37078 -3989.86780 -3990.53604     0.58013     2.20164     0.80211
  Local    2260.79617  2252.26781  2257.58157   208.92919   740.61267   266.41217
  n-local -2672.77286 -2672.77286 -2672.77286     0.00000     0.00000     0.00000
  augment  1409.87396  1409.87396  1409.87396     0.00000     0.00000     0.00000
  Kinetic 10504.23688 10496.26175 10496.04944    -7.84577     4.21652    -8.11192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.45556   -28.42552   -32.64730     0.93569    -1.51276    -0.05016
  in kB     -19.50328   -20.19230   -23.19128     0.66467    -1.07460    -0.03563
  external pressure =      -20.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.30 kB
  Total+kin.     1.591      -2.880      -5.604      -1.903      -1.319       1.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.14279982 eV

  energy  without entropy=    -1436.07934866  energy(sigma->0) =    -1436.12164943
 
 d Force =-0.3033542E-01[-0.151E+00, 0.902E-01]  d Energy =-0.3086301E-01 0.528E-03
 d Force = 0.2257478E+00[-0.153E+01, 0.198E+01]  d Ewald  = 0.2252573E+00 0.490E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1296


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.142800  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.744112 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5233: real time    0.6241
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4637.95       4569.61

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.0657: real time   15.4472


--------------------------------------- Iteration    289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0654
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7359: real time    3.7363
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8634: real time    3.8923

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2785081E-01  (-0.4366044E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6151481 magnetization 

  free energy =  -0.143611492795E+04  energy without entropy=  -0.143604414170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0624
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6473: real time    3.6477
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7752: real time    3.8035

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5723034E-02  (-0.6334685E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6134023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.3171  2.0611  1.8783  1.5567  1.5567  1.3789  1.3101  1.3101  1.0496  1.0496
  0.8655  0.8655  0.8159  0.8159  0.4962  0.4962  0.5828  0.5828  0.2748  0.2748
  0.5076  0.5076  0.4781  0.4781  0.4069  0.4069  0.3563  0.3563  0.3368  0.3368
  0.4637  0.4637  0.4733  0.3891  0.4184  0.4184

  free energy =  -0.143612065099E+04  energy without entropy=  -0.143604989100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0702
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3780: real time    3.3784
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5174: real time    3.5436

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2044218E-03  (-0.3535206E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6135523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.3414  2.0991  1.7958  1.7958  1.4747  1.3430  1.3430  1.3695  1.0732  1.0732
  0.8681  0.8681  0.7947  0.7947  0.6491  0.6491  0.4537  0.4537  0.5639  0.5639
  0.2858  0.2858  0.5482  0.5482  0.4522  0.4522  0.4156  0.4156  0.3715  0.3715
  0.3230  0.3394  0.4729  0.4048  0.4048  0.4258  0.4015

  free energy =  -0.143612085541E+04  energy without entropy=  -0.143605017160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    289(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0759
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1206: real time    2.1211
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1951: real time    2.2244

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1282543E-04  (-0.3839903E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6135523 magnetization 

  free energy =  -0.143612086823E+04  energy without entropy=  -0.143605014911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5564: real time    0.5568
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.57851-17151.96369-17140.97651   -87.73361  -408.69311  -108.75088
  Hartree  2578.01539  2601.80102  2597.11563  -120.71337  -326.10486  -132.31248
  E(xc)   -3990.34977 -3989.90518 -3990.46972     0.31438     2.15714     0.65824
  Local    2274.68208  2253.45676  2243.78932   216.41363   727.67255   249.10780
  n-local -2672.27581 -2672.27581 -2672.27581     0.00000     0.00000     0.00000
  augment  1409.98703  1409.98703  1409.98703     0.00000     0.00000     0.00000
  Kinetic 10502.80495 10496.80544 10496.10366    -7.91959     4.05462    -8.29718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.34613   -27.72589   -32.35788     0.36145    -0.91366     0.40550
  in kB     -20.13591   -19.69532   -22.98568     0.25676    -0.64902     0.28805
  external pressure =      -20.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.27 kB
  Total+kin.     0.916      -2.405      -5.328      -2.348      -0.947       1.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.12086823 eV

  energy  without entropy=    -1436.05014911  energy(sigma->0) =    -1436.09729519
 
 d Force =-0.2164866E-01[-0.142E+00, 0.987E-01]  d Energy =-0.2193159E-01 0.283E-03
 d Force = 0.7547380E+00[-0.102E+01, 0.253E+01]  d Ewald  = 0.7542144E+00 0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.120868  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.722181 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5237: real time    0.5947
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4635.98       4572.70

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2919: real time   15.5973


--------------------------------------- Iteration    290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7156: real time    3.7159
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8417: real time    3.8663

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2023449E-01  (-0.4411692E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6158898 magnetization 

  free energy =  -0.143610062092E+04  energy without entropy=  -0.143602588859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0669
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6526: real time    3.6529
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7944: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5840299E-02  (-0.6484704E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6108998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1802  2.1802  1.8432  1.8432  1.4192  1.4192  1.3563  1.3563  1.1600  1.1600
  0.9191  0.9191  0.8211  0.8211  0.7527  0.7527  0.5095  0.5095  0.5449  0.5449
  0.5818  0.5818  0.2873  0.2873  0.4680  0.4680  0.4328  0.4328  0.5072  0.5072
  0.3254  0.3254  0.3453  0.3453  0.4736  0.4032  0.4032  0.3990  0.3990

  free energy =  -0.143610646122E+04  energy without entropy=  -0.143603197160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0630
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3215: real time    3.3219
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4502: real time    3.4790

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2499179E-03  (-0.3485584E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6116921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.1721  2.1721  1.9171  1.7275  1.7275  1.2610  1.2610  1.2963  0.9855  0.9855
  1.0615  0.9063  0.9063  0.6721  0.6721  0.4430  0.4430  0.5436  0.5436  0.2857
  0.2857  0.4646  0.4646  0.4997  0.4997  0.4071  0.4071  0.4654  0.4654  0.3459
  0.3459  0.3610  0.3610  0.4297  0.3954

  free energy =  -0.143610671113E+04  energy without entropy=  -0.143603213616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    290(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1642: real time    2.1645
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2350: real time    2.2531

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1728351E-04  (-0.4574859E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6116921 magnetization 

  free energy =  -0.143610672842E+04  energy without entropy=  -0.143603214406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0642: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.38770-17151.96117-17133.38226   -93.00694  -400.16017   -96.81783
  Hartree  2571.17842  2600.22295  2603.71098  -123.50403  -321.16524  -127.26979
  E(xc)   -3990.32514 -3989.94733 -3990.40811     0.05785     2.10499     0.50010
  Local    2290.25572  2254.57487  2229.16110   224.24927   714.98272   232.89871
  n-local -2671.83051 -2671.83051 -2671.83051     0.00000     0.00000     0.00000
  augment  1410.07793  1410.07793  1410.07793     0.00000     0.00000     0.00000
  Kinetic 10501.27659 10497.38567 10496.22658    -7.94550     3.92649    -8.40919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.38618   -27.10908   -32.07578    -0.14935    -0.31120     0.90200
  in kB     -20.87471   -19.25715   -22.78529    -0.10610    -0.22107     0.64075
  external pressure =      -20.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.30 kB
  Total+kin.     0.136      -2.001      -5.047      -2.735      -0.592       1.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.10672842 eV

  energy  without entropy=    -1436.03214406  energy(sigma->0) =    -1436.08186696
 
 d Force =-0.1412498E-01[-0.135E+00, 0.106E+00]  d Energy =-0.1413982E-01 0.148E-04
 d Force = 0.1213142E+01[-0.576E+00, 0.300E+01]  d Ewald  = 0.1212554E+01 0.588E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1218


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.106728  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.708041 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5293: real time    0.6097
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4636.69       4571.16

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2652: real time   15.5958


--------------------------------------- Iteration    291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0583
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7764: real time    3.7767
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9038: real time    3.9255

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1506549E-01  (-0.5366653E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6109728 magnetization 

  free energy =  -0.143609164565E+04  energy without entropy=  -0.143601700108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6197: real time    3.6201
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7570: real time    3.7757

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6916169E-02  (-0.7620095E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6089361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2028  2.2028  1.8308  1.7492  1.7492  1.3047  1.3047  1.2552  1.0527  1.0527
  1.0657  0.9697  0.9697  0.7803  0.7803  0.4976  0.4976  0.5723  0.5723  0.2698
  0.2698  0.5171  0.5171  0.4731  0.4731  0.3454  0.3454  0.3850  0.3850  0.3506
  0.3976  0.3976  0.4136  0.4816  0.4816  0.4691  0.4691

  free energy =  -0.143609856182E+04  energy without entropy=  -0.143602390462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4170: real time    3.4174
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5550: real time    3.5732

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2777043E-03  (-0.4248642E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6089990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.2048  2.2048  1.9114  1.7287  1.7287  1.4122  1.4122  1.2638  1.0735  1.0735
  1.0669  0.9527  0.9527  0.7987  0.7987  0.5056  0.5056  0.5817  0.5817  0.4628
  0.4628  0.2940  0.2940  0.5019  0.5019  0.4823  0.4823  0.3239  0.3239  0.4011
  0.4011  0.4865  0.4865  0.3885  0.3885  0.4584  0.3574  0.3940

  free energy =  -0.143609883952E+04  energy without entropy=  -0.143602419292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    291(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0598
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    2.1773: real time    2.1775
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2380: real time    2.2638

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2009866E-04  (-0.4552367E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6089990 magnetization 

  free energy =  -0.143609885962E+04  energy without entropy=  -0.143602427875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.13152-17151.89151-17125.29721   -98.38929  -391.80583   -85.86983
  Hartree  2563.06923  2599.39437  2610.69622  -126.28097  -316.38934  -122.82807
  E(xc)   -3990.30434 -3989.99712 -3990.35247    -0.18519     2.04640     0.33031
  Local    2308.10712  2254.85339  2213.68214   232.20605   702.57389   218.25908
  n-local -2671.42872 -2671.42872 -2671.42872     0.00000     0.00000     0.00000
  augment  1410.15699  1410.15699  1410.15699     0.00000     0.00000     0.00000
  Kinetic 10499.68620 10497.97349 10496.35551    -7.94655     3.81628    -8.44929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.47651   -26.57059   -31.81900    -0.59594     0.24139     1.44219
  in kB     -21.64924   -18.87464   -22.60289    -0.42333     0.17147     1.02447
  external pressure =      -21.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.37 kB
  Total+kin.    -0.678      -1.664      -4.774      -3.065      -0.290       1.960


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09885962 eV

  energy  without entropy=    -1436.02427875  energy(sigma->0) =    -1436.07399933
 
 d Force =-0.7731420E-02[-0.128E+00, 0.113E+00]  d Energy =-0.7868799E-02 0.137E-03
 d Force = 0.1590130E+01[-0.219E+00, 0.340E+01]  d Ewald  = 0.1589463E+01 0.668E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.098860  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.700172 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5215: real time    0.5795
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4637.67       4572.00

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3898: real time   15.5886


--------------------------------------- Iteration    292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6834: real time    3.6837
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8139: real time    3.8409

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.8653559E-02  (-0.4699209E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6094557 magnetization 

  free energy =  -0.143609018596E+04  energy without entropy=  -0.143601906303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0711
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6403: real time    3.6406
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    3.8051

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5355459E-02  (-0.6024008E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6050283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.2094  2.1194  1.5872  1.5872  1.7602  1.6900  1.3294  1.3294  1.3922  0.7489
  0.7489  0.8203  0.8203  0.4394  0.4394  0.6927  0.6927  0.6077  0.6077  0.5241
  0.5241  0.3196  0.3196  0.5345  0.5345  0.4608  0.4608  0.3016  0.3518  0.3518
  0.3784  0.3784  0.4051  0.4051  0.3626

  free energy =  -0.143609554142E+04  energy without entropy=  -0.143602445722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3401: real time    3.3404
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4780: real time    3.5028

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1745844E-03  (-0.3617300E-03)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6058182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1175  2.1103  2.1103  1.6629  1.5785  1.5785  1.3351  1.3351  1.3192  0.8140
  0.8140  0.8081  0.8081  0.6920  0.6920  0.4292  0.4292  0.6178  0.6178  0.5237
  0.5237  0.5656  0.3156  0.3156  0.4807  0.4807  0.4544  0.4544  0.4109  0.4109
  0.3015  0.3392  0.3392  0.3873  0.3873  0.3640

  free energy =  -0.143609571600E+04  energy without entropy=  -0.143602457626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    292(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1322: real time    2.1324
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1955: real time    2.2270

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.6380258E-05  (-0.4306937E-04)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6058182 magnetization 

  free energy =  -0.143609570962E+04  energy without entropy=  -0.143602459832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.73436-17151.72235-17116.74108  -103.85757  -383.73774   -76.01330
  Hartree  2554.54231  2598.47442  2617.63402  -129.09059  -311.67551  -118.87825
  E(xc)   -3990.28867 -3990.05555 -3990.30710    -0.41465     1.98405     0.15083
  Local    2327.22687  2255.06895  2197.78332   240.29531   690.41352   205.13902
  n-local -2671.08999 -2671.08999 -2671.08999     0.00000     0.00000     0.00000
  augment  1410.20931  1410.20931  1410.20931     0.00000     0.00000     0.00000
  Kinetic 10498.09898 10498.60960 10496.57005    -7.91674     3.73382    -8.42964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.66703   -26.13710   -31.57294    -0.98423     0.71814     1.96866
  in kB     -22.49494   -18.56670   -22.42810    -0.69916     0.51014     1.39846
  external pressure =      -21.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.49 kB
  Total+kin.    -1.563      -1.414      -4.498      -3.344      -0.056       2.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09570962 eV

  energy  without entropy=    -1436.02459832  energy(sigma->0) =    -1436.07200586
 
 d Force =-0.2860938E-02[-0.124E+00, 0.118E+00]  d Energy =-0.3149994E-02 0.289E-03
 d Force = 0.1878201E+01[ 0.490E-01, 0.371E+01]  d Ewald  = 0.1877455E+01 0.745E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.095710  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.697022 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5313: real time    0.5916
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4638.80       4570.03

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2285: real time   15.4882


--------------------------------------- Iteration    293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0656
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7498: real time    3.7502
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8824: real time    3.9049

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6357647E-02  (-0.4431877E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6046075 magnetization 

  free energy =  -0.143608935836E+04  energy without entropy=  -0.143602415265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0781
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6687: real time    3.6691
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8007: real time    3.8416

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5630032E-02  (-0.6326937E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6045872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1753  2.1753  2.0138  1.5822  1.5822  1.6199  1.3427  1.3427  1.2255  0.9348
  0.9348  0.9251  0.8161  0.8161  0.7196  0.4412  0.4412  0.5632  0.5632  0.6335
  0.3349  0.3349  0.4486  0.4486  0.5446  0.5446  0.5617  0.4699  0.4699  0.3199
  0.3199  0.3440  0.3440  0.3867  0.3867  0.4614  0.4163  0.3552

  free energy =  -0.143609498839E+04  energy without entropy=  -0.143602966202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0716
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3601: real time    3.3604
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5006: real time    3.5270

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2078998E-03  (-0.3788047E-03)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6040232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.1983  2.1227  2.1168  1.5935  1.5935  1.5302  1.4451  1.3141  1.3141  0.9710
  0.9710  0.9274  0.8527  0.8527  0.6302  0.6302  0.4398  0.4398  0.6943  0.6851
  0.5669  0.5669  0.5104  0.5104  0.3467  0.3467  0.2913  0.2913  0.4473  0.4473
  0.3125  0.5008  0.4680  0.4680  0.3940  0.3940  0.3639  0.3639  0.4081

  free energy =  -0.143609519629E+04  energy without entropy=  -0.143602983095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    293(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0684
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1606: real time    2.1608
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2258: real time    2.2578

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5153452E-05  (-0.4470784E-04)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6040232 magnetization 

  free energy =  -0.143609520144E+04  energy without entropy=  -0.143602974488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.09937-17151.41836-17107.75463  -109.38813  -376.05731   -67.33658
  Hartree  2545.43330  2597.90806  2624.76715  -131.93423  -307.17386  -115.41879
  E(xc)   -3990.27325 -3990.11588 -3990.25499    -0.62791     1.92109    -0.03705
  Local    2347.75644  2254.82618  2181.35003   248.50010   678.75295   193.64192
  n-local -2670.85573 -2670.85573 -2670.85573     0.00000     0.00000     0.00000
  augment  1410.27127  1410.27127  1410.27127     0.00000     0.00000     0.00000
  Kinetic 10496.55896 10499.29817 10496.80313    -7.86662     3.66808    -8.35714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.83986   -25.71776   -31.30525    -1.31678     1.11095     2.49235
  in kB     -23.32806   -18.26882   -22.23794    -0.93538     0.78917     1.77046
  external pressure =      -21.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.61 kB
  Total+kin.    -2.435      -1.187      -4.196      -3.576       0.105       2.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09520144 eV

  energy  without entropy=    -1436.02974488  energy(sigma->0) =    -1436.07338259
 
 d Force =-0.8886224E-04[-0.121E+00, 0.121E+00]  d Energy =-0.5081817E-03 0.419E-03
 d Force = 0.2074986E+01[ 0.226E+00, 0.392E+01]  d Ewald  = 0.2074146E+01 0.841E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.095201  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.696514 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5345: real time    0.5964
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4640.06       4567.08

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3683: real time   15.6262


--------------------------------------- Iteration    294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0681
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7388: real time    3.7391
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.8957

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4981793E-02  (-0.4274130E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6066627 magnetization 

  free energy =  -0.143609021450E+04  energy without entropy=  -0.143603083198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0761
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6455: real time    3.6458
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7748: real time    3.8152

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4898246E-02  (-0.5554341E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6036080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2443  2.1373  2.1373  1.9155  1.2475  1.2475  1.3012  0.9549  0.9549  1.0637
  1.0637  0.7702  0.7702  0.8131  0.6702  0.6702  0.6523  0.5168  0.5168  0.4295
  0.4295  0.2206  0.4643  0.4643  0.3138  0.3138  0.3131  0.3131  0.4548  0.4548
  0.4347  0.4347  0.4298  0.4298  0.4008  0.4008

  free energy =  -0.143609511274E+04  energy without entropy=  -0.143603559842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0696
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3824: real time    3.3826
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5125: real time    3.5454

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2236287E-03  (-0.3321219E-03)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6031045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.2152  2.1786  2.1786  1.8980  1.4386  1.2574  1.2574  1.1013  0.9763  0.9763
  1.0313  0.7730  0.7730  0.7903  0.7256  0.7256  0.5211  0.5211  0.2116  0.5890
  0.5890  0.4036  0.4036  0.4435  0.4435  0.3009  0.3009  0.4573  0.4573  0.3337
  0.3337  0.4362  0.4362  0.4292  0.4292  0.4159  0.4159

  free energy =  -0.143609533637E+04  energy without entropy=  -0.143603601188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    294(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1058: real time    2.1060
       DOS:  cpu time    0.0019: real time    1.9733
    --------------------------------------------
      LOOP:  cpu time    2.1685: real time    4.1803

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2238149E-04  (-0.3508398E-04)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6031045 magnetization 

  free energy =  -0.143609535875E+04  energy without entropy=  -0.143603599278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.10949-17150.94298-17098.39980  -114.95647  -368.85913   -59.90830
  Hartree  2535.44270  2597.76701  2632.10251  -134.78891  -302.60216  -112.56845
  E(xc)   -3990.26649 -3990.17476 -3990.20290    -0.82691     1.86202    -0.22969
  Local    2369.92675  2254.04324  2164.46018   256.73767   667.40191   183.94249
  n-local -2670.73103 -2670.73103 -2670.73103     0.00000     0.00000     0.00000
  augment  1410.34171  1410.34171  1410.34171     0.00000     0.00000     0.00000
  Kinetic 10495.15022 10499.99366 10497.07679    -7.78708     3.59958    -8.25069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.87711   -25.33463   -30.98401    -1.62170     1.40223     2.98536
  in kB     -24.06489   -17.99666   -22.00975    -1.15199     0.99608     2.12067
  external pressure =      -21.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.68 kB
  Total+kin.    -3.211      -0.997      -3.846      -3.782       0.184       2.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09535875 eV

  energy  without entropy=    -1436.03599278  energy(sigma->0) =    -1436.07557009
 
 d Force = 0.5056326E-03[-0.121E+00, 0.122E+00]  d Energy = 0.1573098E-03 0.348E-03
 d Force = 0.2180710E+01[ 0.312E+00, 0.405E+01]  d Ewald  = 0.2179745E+01 0.964E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.095359  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.696671 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5252: real time    0.6386
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4639.64       4565.95

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.2681: real time   17.7890


--------------------------------------- Iteration    295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7673: real time    3.7676
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8984: real time    3.9223

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6671450E-02  (-0.4220036E-02)
 number of electron     896.0000093 magnetization 
 augmentation part      199.6060860 magnetization 

  free energy =  -0.143608866492E+04  energy without entropy=  -0.143603364950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0718
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6192: real time    3.6196
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7613: real time    3.7869

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5372944E-02  (-0.6031230E-02)
 number of electron     896.0000093 magnetization 
 augmentation part      199.6029145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2485  2.1646  2.1646  1.9086  1.4484  1.4484  1.1819  1.1819  0.9519  0.9519
  0.9932  0.9932  0.7661  0.7661  0.7968  0.7968  0.5113  0.5113  0.6483  0.6483
  0.4203  0.4203  0.4534  0.4534  0.2663  0.2663  0.5492  0.4795  0.4795  0.3076
  0.3076  0.4430  0.4430  0.4016  0.4016  0.3506  0.3894  0.4014  0.4014

  free energy =  -0.143609403786E+04  energy without entropy=  -0.143603893573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1089
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4385: real time    3.4388
       DOS:  cpu time    0.0022: real time    0.0642
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5692: real time    3.7053

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2255781E-03  (-0.3414862E-03)
 number of electron     896.0000093 magnetization 
 augmentation part      199.6042467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1633  2.1131  2.1131  1.8518  1.4253  1.4253  1.1190  1.1190  1.0520  0.8998
  0.8998  0.8178  0.8178  0.7158  0.7158  0.4738  0.4738  0.5587  0.5587  0.4721
  0.4721  0.2427  0.4474  0.4474  0.5059  0.5059  0.2882  0.2882  0.2905  0.3573
  0.3573  0.4095  0.4095  0.4161  0.4161

  free energy =  -0.143609426344E+04  energy without entropy=  -0.143603921452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    295(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0735
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1185: real time    2.1187
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1798: real time    2.2202

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2788729E-04  (-0.3689008E-04)
 number of electron     896.0000093 magnetization 
 augmentation part      199.6042467 magnetization 

  free energy =  -0.143609429133E+04  energy without entropy=  -0.143603915427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0906
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0036
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.63365-17150.26076-17088.75708  -120.53984  -362.22630   -53.77646
  Hartree  2525.23226  2597.80505  2639.57239  -137.66289  -298.49439  -110.33866
  E(xc)   -3990.26760 -3990.23578 -3990.14659    -1.00533     1.80094    -0.42409
  Local    2392.86787  2252.92482  2147.21355   265.02104   656.91131   176.11145
  n-local -2670.71757 -2670.71757 -2670.71757     0.00000     0.00000     0.00000
  augment  1410.42100  1410.42100  1410.42100     0.00000     0.00000     0.00000
  Kinetic 10493.87739 10500.74893 10497.37928    -7.67647     3.55681    -8.13072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.85177   -24.94577   -30.66649    -1.86349     1.54837     3.44153
  in kB     -24.75724   -17.72044   -21.78419    -1.32375     1.09989     2.44472
  external pressure =      -21.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.75 kB
  Total+kin.    -3.941      -0.814      -3.488      -3.936       0.151       2.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09429133 eV

  energy  without entropy=    -1436.03915427  energy(sigma->0) =    -1436.07591231
 
 d Force =-0.8336334E-03[-0.123E+00, 0.122E+00]  d Energy =-0.1067423E-02 0.234E-03
 d Force = 0.2200289E+01[ 0.314E+00, 0.409E+01]  d Ewald  = 0.2199203E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.094291  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.695604 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5209: real time    0.6578
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4638.38       4567.78

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3480: real time   15.8647


--------------------------------------- Iteration    296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7288: real time    3.7291
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8571: real time    3.8821

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9431555E-02  (-0.3837565E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6092239 magnetization 

  free energy =  -0.143608483189E+04  energy without entropy=  -0.143603105628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0675
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6332: real time    3.6335
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7629: real time    3.7953

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5114100E-02  (-0.5734058E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6032082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.1674  2.1168  2.1168  1.8778  1.5770  1.3605  1.3605  0.9272  0.9272  1.0167
  1.0167  0.7906  0.7906  0.1299  0.7764  0.7005  0.7005  0.4965  0.4965  0.6156
  0.6156  0.4529  0.4529  0.5226  0.5226  0.4398  0.4398  0.3158  0.3158  0.3144
  0.3622  0.3622  0.3728  0.4478  0.4142  0.4142  0.4143

  free energy =  -0.143608994599E+04  energy without entropy=  -0.143603625664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0701
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3213: real time    3.3216
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4597: real time    3.4853

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2394369E-03  (-0.3138866E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6051716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1886  2.1152  2.1152  1.9056  1.6622  1.3272  1.3272  1.0610  1.0610  1.0154
  1.0154  0.7745  0.7745  0.1006  0.7974  0.7974  0.7390  0.7390  0.4805  0.4805
  0.5592  0.5592  0.4512  0.4512  0.2935  0.2935  0.4372  0.4372  0.5121  0.3642
  0.3642  0.4285  0.4285  0.3559  0.3559  0.4513  0.4110  0.4168

  free energy =  -0.143609018542E+04  energy without entropy=  -0.143603653845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    296(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.0636: real time    2.0639
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1266: real time    2.1593

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1362299E-04  (-0.3100083E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6051716 magnetization 

  free energy =  -0.143609019905E+04  energy without entropy=  -0.143603653735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5571: real time    0.5575
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.52978-17149.33557-17078.92406  -126.11659  -356.23235   -48.96618
  Hartree  2514.41994  2598.61858  2646.97217  -140.34770  -294.56775  -108.58195
  E(xc)   -3990.28781 -3990.30819 -3990.09448    -1.16412     1.74047    -0.61888
  Local    2416.84002  2250.79603  2129.91647   273.11973   647.07356   170.01552
  n-local -2670.76383 -2670.76383 -2670.76383     0.00000     0.00000     0.00000
  augment  1410.48188  1410.48188  1410.48188     0.00000     0.00000     0.00000
  Kinetic 10492.72763 10501.53127 10497.67225    -7.51847     3.54346    -7.99701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.74342   -24.61130   -30.37107    -2.02715     1.55739     3.85151
  in kB     -25.39063   -17.48284   -21.57434    -1.44000     1.10630     2.73595
  external pressure =      -21.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.81 kB
  Total+kin.    -4.611      -0.682      -3.139      -4.028       0.016       3.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09019905 eV

  energy  without entropy=    -1436.03653735  energy(sigma->0) =    -1436.07231182
 
 d Force =-0.3714141E-02[-0.127E+00, 0.119E+00]  d Energy =-0.4092282E-02 0.378E-03
 d Force = 0.2139100E+01[ 0.237E+00, 0.404E+01]  d Ewald  = 0.2137895E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.090199  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.691512 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5318: real time    0.5933
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4637.11       4574.81

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.1534: real time   15.4106


--------------------------------------- Iteration    297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0673
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5506: real time    3.5509
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.6826: real time    3.7100

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) : 0.1289785E-01  (-0.3561853E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6089203 magnetization 

  free energy =  -0.143607728758E+04  energy without entropy=  -0.143602169901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0702
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6458: real time    3.6462
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8134

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4864209E-02  (-0.5460241E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6061434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2473  2.0321  2.0321  1.7446  1.7446  1.3058  1.2063  1.2063  0.9847  0.9847
  0.7975  0.7975  0.1243  0.7211  0.7211  0.6490  0.6490  0.4480  0.4480  0.6282
  0.4675  0.4675  0.5024  0.5024  0.2787  0.2787  0.4399  0.4399  0.3803  0.3803
  0.4647  0.3580  0.3580  0.3782  0.4059

  free energy =  -0.143608215179E+04  energy without entropy=  -0.143602664141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0685
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.2648: real time    3.2652
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4065: real time    3.4296

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2073957E-03  (-0.3030761E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6069339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.2483  2.0331  2.0331  1.7617  1.7617  1.3596  1.2164  1.2164  1.0314  0.9734
  0.8015  0.8015  0.6903  0.6903  0.1358  0.6975  0.6975  0.4459  0.4459  0.4697
  0.4697  0.5938  0.5123  0.5123  0.2741  0.2741  0.3617  0.3617  0.4645  0.4645
  0.4686  0.3952  0.3952  0.3627  0.3627  0.4251

  free energy =  -0.143608235918E+04  energy without entropy=  -0.143602670949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    297(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0694
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1444: real time    2.1448
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2092: real time    2.2421

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1905431E-04  (-0.3301509E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6069339 magnetization 

  free energy =  -0.143608237824E+04  energy without entropy=  -0.143602679103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.65246-17148.13181-17069.01093  -131.66747  -350.93633   -45.48266
  Hartree  2503.47878  2599.72478  2654.44041  -143.04060  -290.85653  -107.45450
  E(xc)   -3990.31845 -3990.38243 -3990.04298    -1.30283     1.68324    -0.81692
  Local    2441.24558  2248.15962  2112.54788   281.19686   637.98706   165.78952
  n-local -2670.91199 -2670.91199 -2670.91199     0.00000     0.00000     0.00000
  augment  1410.54059  1410.54059  1410.54059     0.00000     0.00000     0.00000
  Kinetic 10491.72391 10502.35555 10497.99353    -7.30902     3.56650    -7.85377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.52551   -24.27716   -30.07496    -2.12307     1.44394     4.18167
  in kB     -25.94620   -17.24548   -21.36400    -1.50814     1.02572     2.97048
  external pressure =      -21.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.85 kB
  Total+kin.    -5.201      -0.560      -2.781      -4.064      -0.210       3.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.08237824 eV

  energy  without entropy=    -1436.02679103  energy(sigma->0) =    -1436.06384917
 
 d Force =-0.7448599E-02[-0.130E+00, 0.115E+00]  d Energy =-0.7820812E-02 0.372E-03
 d Force = 0.2006967E+01[ 0.927E-01, 0.392E+01]  d Ewald  = 0.2005655E+01 0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.082378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.683691 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5378: real time    0.6045
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36885.80 KBytes
  max/ min on nodes  :       4640.20       4575.38

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.0395: real time   15.3277


--------------------------------------- Iteration    298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6822: real time    3.6829
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8108: real time    3.8370

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1650583E-01  (-0.3083816E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6132471 magnetization 

  free energy =  -0.143606585335E+04  energy without entropy=  -0.143600548845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0679
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6749: real time    3.6752
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8130: real time    3.8374

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4414573E-02  (-0.5027365E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6093811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.2505  2.0464  2.0464  1.7777  1.7777  1.3677  1.2221  1.2221  1.1800  0.9231
  0.9231  0.9439  0.7695  0.7695  0.1177  0.6911  0.6911  0.4890  0.4890  0.5066
  0.5066  0.4489  0.4489  0.2302  0.5893  0.5021  0.5021  0.5356  0.3246  0.3246
  0.3476  0.3476  0.3778  0.3778  0.4457  0.4457  0.4311  0.3778

  free energy =  -0.143607026792E+04  energy without entropy=  -0.143601007841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0680
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.1886: real time    3.1889
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.3183: real time    3.3505

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1868676E-03  (-0.2594750E-03)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6103727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2623  2.0666  2.0666  1.7900  1.7900  1.4169  1.2691  1.2691  0.9807  0.9807
  1.0635  0.9823  0.7782  0.7782  0.1154  0.5667  0.5667  0.6929  0.6929  0.5012
  0.5012  0.4515  0.4515  0.6173  0.2323  0.4699  0.4699  0.3221  0.3221  0.4515
  0.4515  0.4806  0.4806  0.4979  0.3585  0.3585  0.3453  0.4193  0.3862

  free energy =  -0.143607045479E+04  energy without entropy=  -0.143601011915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    298(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0701
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0380: real time    2.0382
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1100: real time    2.1357

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1500444E-04  (-0.2923210E-04)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6103727 magnetization 

  free energy =  -0.143607046979E+04  energy without entropy=  -0.143601006925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.85487-17146.61473-17059.13722  -137.17634  -346.38354   -43.31047
  Hartree  2492.41551  2601.25948  2661.92743  -145.69010  -287.33065  -106.86891
  E(xc)   -3990.35031 -3990.45557 -3989.99242    -1.42074     1.62926    -1.01274
  Local    2465.95964  2244.85800  2095.24833   289.16966   629.66612   163.34318
  n-local -2671.10965 -2671.10965 -2671.10965     0.00000     0.00000     0.00000
  augment  1410.60604  1410.60604  1410.60604     0.00000     0.00000     0.00000
  Kinetic 10490.81916 10503.20159 10498.35061    -7.02931     3.64775    -7.72254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.14594   -23.88631   -29.73835    -2.14682     1.22894     4.42851
  in kB     -26.38692   -16.96784   -21.12488    -1.52501     0.87299     3.14583
  external pressure =      -21.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.82 kB
  Total+kin.    -5.671      -0.407      -2.391      -4.038      -0.510       3.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07046979 eV

  energy  without entropy=    -1436.01006925  energy(sigma->0) =    -1436.05033628
 
 d Force =-0.1151269E-01[-0.134E+00, 0.111E+00]  d Energy =-0.1190844E-01 0.396E-03
 d Force = 0.1813228E+01[-0.111E+00, 0.374E+01]  d Ewald  = 0.1811811E+01 0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.070470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.671782 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5250: real time    0.5904
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4639.92       4571.58

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.0078: real time   15.2607


--------------------------------------- Iteration    299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6065: real time    3.6069
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7352: real time    3.7604

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) : 0.2139982E-01  (-0.3112366E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6171613 magnetization 

  free energy =  -0.143604905497E+04  energy without entropy=  -0.143598216242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0695
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6703: real time    3.6706
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8340

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5265617E-02  (-0.5888818E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6139722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.2531  2.0345  2.0345  1.7747  1.4932  1.3099  1.3099  1.1489  1.1489  1.0449
  1.0449  0.8118  0.8118  0.6658  0.6658  0.5578  0.5578  0.5794  0.4246  0.4246
  0.2143  0.4817  0.4817  0.4896  0.4896  0.3265  0.3265  0.2966  0.2966  0.3143
  0.4720  0.4133  0.4133  0.3683  0.3901  0.3901

  free energy =  -0.143605432058E+04  energy without entropy=  -0.143598742855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3051: real time    3.3054
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4416: real time    3.4677

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2347495E-03  (-0.3194552E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6150112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2381  1.9934  1.9934  1.9296  1.4268  1.3278  1.3278  1.1920  1.1920  0.8552
  0.8552  0.9686  0.9686  0.6942  0.6942  0.6079  0.6079  0.6238  0.2048  0.4732
  0.4732  0.4178  0.4178  0.4893  0.4893  0.3218  0.3218  0.2876  0.2876  0.4755
  0.4755  0.3298  0.4254  0.4254  0.4018  0.3834  0.3834

  free energy =  -0.143605455533E+04  energy without entropy=  -0.143598785837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    299(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1124: real time    2.1127
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1842: real time    2.2107

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1016511E-04  (-0.3556575E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6150112 magnetization 

  free energy =  -0.143605456550E+04  energy without entropy=  -0.143598780983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0352: real time    0.0352
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.99704-17144.75142-17049.42669  -142.63085  -342.60272   -42.41730
  Hartree  2481.40020  2603.14656  2669.36802  -148.30896  -284.05029  -106.91377
  E(xc)   -3990.38081 -3990.52678 -3989.93714    -1.51545     1.57849    -1.20790
  Local    2490.65247  2240.90270  2078.19601   297.03237   622.19603   162.73548
  n-local -2671.37431 -2671.37431 -2671.37431     0.00000     0.00000     0.00000
  augment  1410.68115  1410.68115  1410.68115     0.00000     0.00000     0.00000
  Kinetic 10489.98722 10504.08054 10498.71053    -6.67021     3.79066    -7.60233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.66261   -23.47305   -29.41391    -2.09309     0.91217     4.59418
  in kB     -26.75394   -16.67427   -20.89441    -1.48684     0.64797     3.26351
  external pressure =      -21.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.77 kB
  Total+kin.    -6.063      -0.246      -2.006      -3.945      -0.880       3.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05456550 eV

  energy  without entropy=    -1435.98780983  energy(sigma->0) =    -1436.03231361
 
 d Force =-0.1571530E-01[-0.139E+00, 0.107E+00]  d Energy =-0.1590430E-01 0.189E-03
 d Force = 0.1569980E+01[-0.360E+00, 0.350E+01]  d Ewald  = 0.1568495E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.054565  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.655878 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5399: real time    0.6106
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36887.77 KBytes
  max/ min on nodes  :       4639.92       4574.39

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.1280: real time   15.3796


--------------------------------------- Iteration    300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0705
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7376: real time    3.7379
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    3.8984

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2586820E-01  (-0.3747492E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6220931 magnetization 

  free energy =  -0.143602868714E+04  energy without entropy=  -0.143595513440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0703
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6509: real time    3.6513
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7827: real time    3.8170

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6085611E-02  (-0.6761989E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6192457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2321  1.9785  1.9785  1.9745  1.4040  1.4040  1.4202  1.2910  1.1743  1.1743
  0.8921  0.8921  0.8984  0.7909  0.7909  0.6610  0.6610  0.6434  0.6434  0.2299
  0.4061  0.4061  0.4791  0.4791  0.4943  0.4943  0.3287  0.3287  0.3134  0.3134
  0.3262  0.3877  0.3877  0.4549  0.3947  0.3947  0.4340  0.4340  0.4053

  free energy =  -0.143603477275E+04  energy without entropy=  -0.143596091610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0685
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3123: real time    3.3126
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4522: real time    3.4760

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2604297E-03  (-0.3602971E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6189517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.2611  2.0943  2.0943  1.8432  1.4505  1.3148  1.3148  1.1889  1.1889  1.1880
  0.8144  0.8144  0.7227  0.7227  0.5725  0.5725  0.6222  0.3722  0.3722  0.4652
  0.4652  0.5281  0.5281  0.4505  0.4505  0.3204  0.3204  0.2883  0.3052  0.3745
  0.3745  0.4212  0.4212  0.4060  0.4060

  free energy =  -0.143603503318E+04  energy without entropy=  -0.143596151557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    300(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0693
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2348: real time    2.2350
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2989: real time    2.3324

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8621515E-05  (-0.5527829E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6189517 magnetization 

  free energy =  -0.143603504180E+04  energy without entropy=  -0.143596137224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5538: real time    0.5541
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.94756-17142.51323-17040.00223  -148.02136  -339.60771   -42.75545
  Hartree  2470.49759  2605.32016  2676.80943  -150.74086  -281.16768  -107.50395
  E(xc)   -3990.41749 -3990.60472 -3989.89465    -1.58910     1.53014    -1.39790
  Local    2515.03900  2236.28151  2061.34651   304.57266   615.76381   163.84918
  n-local -2671.58348 -2671.58348 -2671.58348     0.00000     0.00000     0.00000
  augment  1410.72457  1410.72457  1410.72457     0.00000     0.00000     0.00000
  Kinetic 10489.15291 10504.92294 10499.07410    -6.21768     4.00265    -7.50778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.16596   -23.08373   -29.15723    -1.99633     0.52121     4.68408
  in kB     -27.11150   -16.39772   -20.71207    -1.41811     0.37024     3.32738
  external pressure =      -21.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.74 kB
  Total+kin.    -6.440      -0.107      -1.669      -3.807      -1.300       3.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.03504180 eV

  energy  without entropy=    -1435.96137224  energy(sigma->0) =    -1436.01048528
 
 d Force =-0.1958248E-01[-0.142E+00, 0.103E+00]  d Energy =-0.1952370E-01-0.588E-04
 d Force = 0.1289092E+01[-0.644E+00, 0.322E+01]  d Ewald  = 0.1287584E+01 0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.035042  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.636354 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5367: real time    0.5999
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36885.23 KBytes
  max/ min on nodes  :       4637.25       4576.36

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3560: real time   15.6199


--------------------------------------- Iteration    301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0691
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6787: real time    3.6790
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8094: real time    3.8373

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2922935E-01  (-0.3564843E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6248063 magnetization 

  free energy =  -0.143600580383E+04  energy without entropy=  -0.143592579852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6680: real time    3.6683
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8070: real time    3.8328

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5958535E-02  (-0.6669359E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6201852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8128
  2.2312  2.2312  1.9016  1.9016  1.8597  1.3194  1.3194  1.2865  1.1313  1.1313
  0.9396  0.9396  0.7722  0.7722  0.6974  0.6418  0.6418  0.3737  0.3737  0.5839
  0.5839  0.4315  0.4315  0.5252  0.5252  0.2790  0.3280  0.3280  0.3131  0.3700
  0.3700  0.4490  0.4490  0.4013  0.4013  0.4367  0.4005

  free energy =  -0.143601176237E+04  energy without entropy=  -0.143593171560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0650
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3916: real time    3.3919
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5205: real time    3.5511

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2191622E-03  (-0.3966692E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6217031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.1992  2.1992  1.9878  1.8685  1.8685  1.3198  1.3198  1.1957  1.1957  1.0683
  1.0683  1.1497  0.7794  0.7794  0.6736  0.6736  0.7119  0.4904  0.4904  0.3845
  0.3845  0.5367  0.5367  0.5733  0.5733  0.3254  0.3254  0.2834  0.3711  0.3711
  0.4445  0.4445  0.3405  0.3733  0.3976  0.3976  0.4279  0.4478

  free energy =  -0.143601198153E+04  energy without entropy=  -0.143593192474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    301(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0877
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    2.1790: real time    2.1792
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2432: real time    2.2954

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1153036E-04  (-0.4687836E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6217031 magnetization 

  free energy =  -0.143601199306E+04  energy without entropy=  -0.143593194999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5668: real time    0.5670
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.58734-17139.87408-17030.98148  -153.34019  -337.39565   -44.26445
  Hartree  2459.15057  2608.18850  2683.66372  -152.79349  -278.40954  -108.80818
  E(xc)   -3990.46190 -3990.69449 -3989.87398    -1.64000     1.48940    -1.57930
  Local    2539.55337  2230.52407  2045.39586   311.58290   610.14381   166.82682
  n-local -2671.77246 -2671.77246 -2671.77246     0.00000     0.00000     0.00000
  augment  1410.72360  1410.72360  1410.72360     0.00000     0.00000     0.00000
  Kinetic 10488.29584 10505.69012 10499.42675    -5.66760     4.26315    -7.43663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.72980   -22.84622   -29.04948    -1.85839     0.09117     4.73825
  in kB     -27.51203   -16.22900   -20.63554    -1.32012     0.06476     3.36586
  external pressure =      -21.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.79 kB
  Total+kin.    -6.853      -0.080      -1.442      -3.623      -1.742       3.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01199306 eV

  energy  without entropy=    -1435.93194999  energy(sigma->0) =    -1435.98531204
 
 d Force =-0.2281609E-01[-0.145E+00, 0.993E-01]  d Energy =-0.2304874E-01 0.233E-03
 d Force = 0.9817353E+00[-0.952E+00, 0.292E+01]  d Ewald  = 0.9802177E+00 0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.011993  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.613306 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5223: real time    0.5882
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36883.83 KBytes
  max/ min on nodes  :       4634.02       4579.03

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3327: real time   15.6771


--------------------------------------- Iteration    302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0958
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7417: real time    3.7419
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8684: real time    3.9280

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3279435E-01  (-0.3673149E-02)
 number of electron     896.0000135 magnetization 
 augmentation part      199.6227062 magnetization 

  free energy =  -0.143597918717E+04  energy without entropy=  -0.143589308303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0645
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6631: real time    3.6633
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8228

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6238440E-02  (-0.6994781E-02)
 number of electron     896.0000135 magnetization 
 augmentation part      199.6181029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8320
  2.2287  2.2287  2.1484  1.8898  1.8898  1.2924  1.2924  1.2063  1.2063  0.9548
  0.9548  0.9133  0.8453  0.8453  0.6622  0.6622  0.5460  0.5460  0.5967  0.4033
  0.4033  0.4587  0.4587  0.2530  0.4999  0.3285  0.3285  0.4294  0.4294  0.3736
  0.3736  0.3495  0.3740  0.3740  0.3749

  free energy =  -0.143598542561E+04  energy without entropy=  -0.143589905229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0653
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5750: real time    3.5754
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7127: real time    3.7339

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1755371E-03  (-0.4828501E-03)
 number of electron     896.0000135 magnetization 
 augmentation part      199.6210904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8279
  2.3484  2.1474  2.1474  1.6991  1.6991  1.5507  1.3264  1.3264  1.0513  1.0513
  1.0171  1.0171  0.8217  0.8217  0.6499  0.6499  0.5996  0.5996  0.4275  0.4275
  0.4917  0.4917  0.5606  0.5606  0.2930  0.2930  0.3140  0.3140  0.3940  0.3940
  0.4185  0.4185  0.3641  0.3641  0.3899  0.3637

  free energy =  -0.143598560115E+04  energy without entropy=  -0.143589975401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    302(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0647
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2318: real time    2.2320
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2954: real time    2.3248

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5156173E-05  (-0.5726236E-04)
 number of electron     896.0000135 magnetization 
 augmentation part      199.6210904 magnetization 

  free energy =  -0.143598560631E+04  energy without entropy=  -0.143589962855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0597
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.81389-17136.81419-17022.47344  -158.58156  -335.94791   -46.87587
  Hartree  2448.89650  2611.25508  2690.29835  -154.91299  -276.15319  -110.49628
  E(xc)   -3990.49625 -3990.78038 -3989.85455    -1.66382     1.46183    -1.75315
  Local    2562.58684  2224.19285  2030.17240   318.54283   605.72738   171.23036
  n-local -2671.92032 -2671.92032 -2671.92032     0.00000     0.00000     0.00000
  augment  1410.70855  1410.70855  1410.70855     0.00000     0.00000     0.00000
  Kinetic 10487.41668 10506.39914 10499.78617    -5.06249     4.53642    -7.38208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.25336   -22.59076   -28.91432    -1.67804    -0.37547     4.72298
  in kB     -27.88395   -16.04753   -20.53953    -1.19201    -0.26672     3.35501
  external pressure =      -21.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.82 kB
  Total+kin.    -7.231      -0.040      -1.199      -3.389      -2.203       3.391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.98560631 eV

  energy  without entropy=    -1435.89962855  energy(sigma->0) =    -1435.95694706
 
 d Force =-0.2575379E-01[-0.148E+00, 0.964E-01]  d Energy =-0.2638675E-01 0.633E-03
 d Force = 0.6598627E+00[-0.127E+01, 0.259E+01]  d Ewald  = 0.6584203E+00 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.985606  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.586919 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5232: real time    0.5912
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4631.62       4577.91

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6271: real time   15.8944


--------------------------------------- Iteration    303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0635
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7423: real time    3.7425
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8749: real time    3.8969

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3561071E-01  (-0.3389139E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6260892 magnetization 

  free energy =  -0.143594999044E+04  energy without entropy=  -0.143585850289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0674
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6763: real time    3.6766
       DOS:  cpu time    0.0020: real time    0.0355
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8154: real time    3.8722

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5721249E-02  (-0.6421034E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6237002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  2.2517  2.2517  2.1921  1.6813  1.6813  1.5718  1.3323  1.3323  1.0901  1.0901
  1.0169  1.0169  0.7294  0.7294  0.8002  0.8002  0.7013  0.7013  0.5196  0.5196
  0.5530  0.4704  0.4704  0.3814  0.3814  0.2469  0.2706  0.3798  0.3798  0.4768
  0.4394  0.4394  0.3217  0.3217  0.3563  0.3563  0.3792  0.4196

  free energy =  -0.143595571169E+04  energy without entropy=  -0.143586401409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1504
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3324: real time    3.3341
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4656: real time    3.5812

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1123535E-03  (-0.3995391E-03)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6242562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  2.3016  2.2713  2.2713  1.8003  1.8003  1.4263  1.2728  1.2728  1.0966  1.0966
  1.0326  1.0326  0.8773  0.8773  0.7614  0.7614  0.7083  0.7083  0.5178  0.5178
  0.4129  0.4129  0.4678  0.4678  0.5645  0.5645  0.2432  0.2432  0.3787  0.3787
  0.4580  0.4202  0.4202  0.3256  0.3256  0.3563  0.3563  0.4045  0.3665

  free energy =  -0.143595582404E+04  energy without entropy=  -0.143586432731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    303(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0632
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.1249: real time    2.1251
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1893: real time    2.2173

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1397934E-04  (-0.4482644E-04)
 number of electron     896.0000236 magnetization 
 augmentation part      199.6242562 magnetization 

  free energy =  -0.143595583802E+04  energy without entropy=  -0.143586427319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0647: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0419
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.53536-17133.31983-17014.57446  -163.73959  -335.23450   -50.51496
  Hartree  2439.13886  2614.34141  2696.31198  -156.69360  -274.05162  -112.77166
  E(xc)   -3990.49898 -3990.84692 -3989.82611    -1.66057     1.43863    -1.92711
  Local    2584.61702  2217.42379  2016.10070   324.96085   602.11673   177.14351
  n-local -2671.98899 -2671.98899 -2671.98899     0.00000     0.00000     0.00000
  augment  1410.72606  1410.72606  1410.72606     0.00000     0.00000     0.00000
  Kinetic 10486.55209 10507.04603 10500.15547    -4.40459     4.82624    -7.29041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.62078   -22.24992   -28.72682    -1.53750    -0.90451     4.63937
  in kB     -28.14494   -15.80541   -20.40633    -1.09218    -0.64253     3.29561
  external pressure =      -21.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.79 kB
  Total+kin.    -7.494       0.062      -0.928      -3.162      -2.700       3.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.95583802 eV

  energy  without entropy=    -1435.86427319  energy(sigma->0) =    -1435.92531641
 
 d Force =-0.2912851E-01[-0.152E+00, 0.934E-01]  d Energy =-0.2976829E-01 0.640E-03
 d Force = 0.3293253E+00[-0.160E+01, 0.226E+01]  d Ewald  = 0.3279898E+00 0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1325


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.955838  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.557151 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5216: real time    0.6723
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4628.11       4577.34

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.2738: real time   15.7564


--------------------------------------- Iteration    304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7362: real time    3.7366
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.8884

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3939654E-01  (-0.3405545E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6298688 magnetization 

  free energy =  -0.143591642750E+04  energy without entropy=  -0.143581944290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6746: real time    3.6749
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8053: real time    3.8347

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5783546E-02  (-0.6531424E-02)
 number of electron     896.0000258 magnetization 
 augmentation part      199.6274988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2592  2.2592  2.1577  1.5909  1.5435  1.5435  1.1918  1.1918  1.2474  1.2474
  0.8522  0.8522  0.7729  0.7729  0.7058  0.7058  0.6570  0.5279  0.5279  0.4464
  0.4464  0.3727  0.3727  0.2729  0.2729  0.2734  0.4944  0.4669  0.4452  0.4452
  0.3629  0.3629  0.3587  0.3587  0.3686  0.3686

  free energy =  -0.143592221105E+04  energy without entropy=  -0.143582506563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0655
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5117: real time    3.5121
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6420: real time    3.6718

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.9984480E-04  (-0.4918010E-03)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6277579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.3035  2.3035  2.1551  1.6138  1.5362  1.5362  1.1967  1.1967  1.2656  1.2656
  0.8453  0.8453  0.8853  0.7224  0.7224  0.8277  0.5715  0.5715  0.4929  0.4929
  0.3847  0.3847  0.5065  0.5065  0.2446  0.3161  0.3161  0.2817  0.4829  0.4429
  0.4429  0.3593  0.3593  0.3753  0.3753  0.3544  0.3544

  free energy =  -0.143592231089E+04  energy without entropy=  -0.143582537756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    304(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0624
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    2.2130: real time    2.2132
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2848: real time    2.3036

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1383686E-04  (-0.5444012E-04)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6277579 magnetization 

  free energy =  -0.143592232473E+04  energy without entropy=  -0.143582537398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.67495-17129.38320-17007.36856  -168.81007  -335.21169   -55.10496
  Hartree  2429.73741  2618.02375  2702.42348  -158.49704  -272.35152  -115.17482
  E(xc)   -3990.47487 -3990.89184 -3989.78555    -1.62629     1.43174    -2.09519
  Local    2605.76204  2209.67461  2002.63208   331.26387   599.57525   184.04093
  n-local -2672.01876 -2672.01876 -2672.01876     0.00000     0.00000     0.00000
  augment  1410.77299  1410.77299  1410.77299     0.00000     0.00000     0.00000
  Kinetic 10485.74314 10507.59912 10500.53428    -3.74364     5.07813    -7.20303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.78446   -21.85481   -28.44152    -1.41317    -1.47809     4.46294
  in kB     -28.26122   -15.52475   -20.20367    -1.00386    -1.04997     3.17029
  external pressure =      -21.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.66 kB
  Total+kin.    -7.606       0.209      -0.597      -2.924      -3.219       3.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.92232473 eV

  energy  without entropy=    -1435.82537398  energy(sigma->0) =    -1435.89000782
 
 d Force =-0.3316137E-01[-0.156E+00, 0.897E-01]  d Energy =-0.3351329E-01 0.352E-03
 d Force =-0.1655617E-02[-0.193E+01, 0.192E+01]  d Ewald  =-0.2830789E-02 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.922325  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.523637 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5273: real time    0.5989
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4629.80       4578.47

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5369: real time   15.7879


--------------------------------------- Iteration    305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0623
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7039: real time    3.7042
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8307: real time    3.8557

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4342969E-01  (-0.3409379E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6334566 magnetization 

  free energy =  -0.143587888121E+04  energy without entropy=  -0.143577619916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6586: real time    3.6590
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7963: real time    3.8174

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5789998E-02  (-0.6624655E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6262458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.3056  2.3056  2.0899  1.5582  1.5582  1.5091  1.5091  1.2643  1.2643  1.1803
  0.9896  0.9896  0.7498  0.7498  0.8403  0.6479  0.6479  0.7287  0.1639  0.6660
  0.4712  0.4712  0.5014  0.5014  0.4242  0.4242  0.2940  0.3144  0.3144  0.4792
  0.4792  0.4333  0.4333  0.3728  0.3728  0.3597  0.3653  0.3992  0.3992

  free energy =  -0.143588467121E+04  energy without entropy=  -0.143578208522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5377: real time    3.5380
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6750: real time    3.6946

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2034372E-03  (-0.4442827E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6282376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.2126  2.2126  1.8051  1.8051  1.6054  1.6054  1.1787  1.1787  1.0271  0.9934
  0.9934  0.7385  0.7385  0.7122  0.7122  0.7314  0.7314  0.1855  0.4921  0.4921
  0.4980  0.4980  0.3756  0.3756  0.5075  0.5075  0.2919  0.2919  0.3869  0.3869
  0.4384  0.4384  0.3338  0.3696  0.3963

  free energy =  -0.143588487464E+04  energy without entropy=  -0.143578224311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    305(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0646
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1910: real time    2.1912
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2547: real time    2.2845

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.1202710E-04  (-0.5204148E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6282376 magnetization 

  free energy =  -0.143588486262E+04  energy without entropy=  -0.143578217137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5740: real time    0.5742
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17344.16939-17125.00236-17000.92341  -173.78749  -335.82475   -60.57096
  Hartree  2420.93891  2621.76528  2707.83997  -159.98900  -270.75020  -118.17579
  E(xc)   -3990.45444 -3990.94601 -3989.75962    -1.55980     1.44124    -2.25241
  Local    2625.53102  2201.34523  1990.50934   337.09511   597.80384   192.39164
  n-local -2671.92765 -2671.92765 -2671.92765     0.00000     0.00000     0.00000
  augment  1410.77157  1410.77157  1410.77157     0.00000     0.00000     0.00000
  Kinetic 10484.96252 10507.96748 10500.82243    -3.10255     5.29392    -7.08463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.97894   -21.65795   -28.29884    -1.34373    -2.03595     4.30786
  in kB     -28.39937   -15.38490   -20.10231    -0.95453    -1.44625     3.06012
  external pressure =      -21.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.63 kB
  Total+kin.    -7.737       0.223      -0.380      -2.700      -3.717       3.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.88486262 eV

  energy  without entropy=    -1435.78217137  energy(sigma->0) =    -1435.85063220
 
 d Force =-0.3713425E-01[-0.160E+00, 0.854E-01]  d Energy =-0.3746212E-01 0.328E-03
 d Force =-0.3301078E+00[-0.225E+01, 0.159E+01]  d Ewald  =-0.3310830E+00 0.975E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.884863  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.486175 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5384: real time    0.6117
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4632.05       4581.14

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5484: real time   15.7843


--------------------------------------- Iteration    306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0644
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7788: real time    3.7792
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9129: real time    3.9343

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4847807E-01  (-0.3354808E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6276297 magnetization 

  free energy =  -0.143583639658E+04  energy without entropy=  -0.143572804359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0712
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6638: real time    3.6640
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7954: real time    3.8302

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6284757E-02  (-0.6998331E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6242801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2495  2.2495  1.8439  1.8439  1.6000  1.6000  1.2324  1.2324  1.0493  1.0493
  1.0123  0.8788  0.8788  0.7140  0.7140  0.7931  0.6630  0.5346  0.5346  0.3703
  0.3703  0.4772  0.4772  0.2207  0.5029  0.5029  0.4827  0.4827  0.3859  0.3859
  0.2864  0.3047  0.3439  0.3439  0.4087  0.4087  0.3703

  free energy =  -0.143584268133E+04  energy without entropy=  -0.143573457091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0745
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4060: real time    3.4063
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5378: real time    3.5763

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2558185E-03  (-0.3998611E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6252493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.2844  2.2844  1.8504  1.8504  1.6793  1.6793  1.2788  1.2788  1.0731  1.0731
  0.9277  0.9277  0.8915  0.8915  0.7296  0.7296  0.5231  0.5231  0.6043  0.5449
  0.5449  0.4870  0.4870  0.3428  0.3428  0.2151  0.4685  0.4685  0.2850  0.4745
  0.3877  0.3877  0.3120  0.4049  0.4049  0.4091  0.3614  0.3637

  free energy =  -0.143584293715E+04  energy without entropy=  -0.143573471946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    306(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0683
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2069: real time    2.2071
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2798: real time    2.3032

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1119806E-04  (-0.4332487E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6252493 magnetization 

  free energy =  -0.143584294835E+04  energy without entropy=  -0.143573472376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.96452-17120.18249-16995.29134  -178.66482  -337.00876   -66.84151
  Hartree  2412.69386  2625.77269  2712.61430  -161.34485  -269.81521  -121.49137
  E(xc)   -3990.42833 -3990.99741 -3989.74126    -1.45795     1.46906    -2.40153
  Local    2643.93090  2192.25996  1979.75831   342.63502   597.32932   201.79193
  n-local -2671.70499 -2671.70499 -2671.70499     0.00000     0.00000     0.00000
  augment  1410.74303  1410.74303  1410.74303     0.00000     0.00000     0.00000
  Kinetic 10484.28768 10508.16473 10501.05785    -2.50019     5.44921    -6.93731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.07386   -21.57596   -28.19558    -1.33279    -2.57637     4.12022
  in kB     -28.46679   -15.32666   -20.02896    -0.94676    -1.83015     2.92683
  external pressure =      -21.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.61 kB
  Total+kin.    -7.795       0.166      -0.204      -2.495      -4.192       3.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.84294835 eV

  energy  without entropy=    -1435.73472376  energy(sigma->0) =    -1435.80687349
 
 d Force =-0.4140985E-01[-0.164E+00, 0.816E-01]  d Energy =-0.4191427E-01 0.504E-03
 d Force =-0.6559216E+00[-0.257E+01, 0.126E+01]  d Ewald  =-0.6566330E+00 0.711E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.842948  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.444261 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5286: real time    0.5978
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4630.64       4579.59

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4761: real time   15.8371


--------------------------------------- Iteration    307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0824
    SETDIJ:  cpu time    0.0251: real time    0.0642
     EDDAV:  cpu time    3.7313: real time    3.7315
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8603: real time    3.9425

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5380560E-01  (-0.3737185E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6239910 magnetization 

  free energy =  -0.143578913155E+04  energy without entropy=  -0.143567676571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0651
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.6680: real time    3.6683
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8000: real time    3.8295

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6404573E-02  (-0.7049977E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6243595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.2581  2.2581  1.8893  1.8261  1.8261  1.2724  1.2724  1.1867  1.1867  0.7962
  0.7962  0.8354  0.8354  0.6389  0.6389  0.5664  0.5664  0.6443  0.2307  0.5709
  0.5709  0.3883  0.3883  0.4969  0.4969  0.4108  0.4108  0.3136  0.3136  0.4138
  0.4138  0.4262  0.3633  0.3633  0.3962

  free energy =  -0.143579553612E+04  energy without entropy=  -0.143568323616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0630
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.4209: real time    3.4213
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5603: real time    3.5793

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2795131E-03  (-0.3986586E-03)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6240437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.2625  2.2625  1.9590  1.8504  1.8504  1.3216  1.3216  1.2049  1.2049  0.8261
  0.8261  0.8486  0.8486  0.6500  0.6500  0.6424  0.5876  0.5876  0.5577  0.5577
  0.5521  0.5521  0.4365  0.4365  0.3817  0.3817  0.2365  0.4854  0.4854  0.3647
  0.3647  0.3126  0.3126  0.3347  0.3791  0.3791

  free energy =  -0.143579581563E+04  energy without entropy=  -0.143568352123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    307(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1556: real time    2.1559
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2257: real time    2.2473

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1276688E-04  (-0.4356656E-04)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6240437 magnetization 

  free energy =  -0.143579582840E+04  energy without entropy=  -0.143568357988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5648: real time    0.5651
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0017
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.01525-17114.93118-16990.50971  -183.43179  -338.69087   -73.85372
  Hartree  2405.47370  2630.23889  2716.84486  -162.23002  -268.99584  -125.39629
  E(xc)   -3990.38536 -3991.03241 -3989.71845    -1.32224     1.51265    -2.54332
  Local    2660.60716  2182.40420  1970.45311   347.51676   597.49964   212.48416
  n-local -2671.45632 -2671.45632 -2671.45632     0.00000     0.00000     0.00000
  augment  1410.74017  1410.74017  1410.74017     0.00000     0.00000     0.00000
  Kinetic 10483.76482 10508.16157 10501.22160    -1.96012     5.54929    -6.74342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.90255   -21.50656   -28.05622    -1.42742    -3.12514     3.94740
  in kB     -28.34511   -15.27736   -19.92997    -1.01398    -2.21997     2.80407
  external pressure =      -21.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.52 kB
  Total+kin.    -7.662       0.114      -0.018      -2.341      -4.662       3.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79582840 eV

  energy  without entropy=    -1435.68357988  energy(sigma->0) =    -1435.75841223
 
 d Force =-0.4652001E-01[-0.170E+00, 0.767E-01]  d Energy =-0.4711995E-01 0.600E-03
 d Force =-0.9815511E+00[-0.290E+01, 0.933E+00]  d Ewald  =-0.9819838E+00 0.433E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1374


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.795828  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.397141 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5290: real time    0.6191
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4626.98       4581.98

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3967: real time   15.7629


--------------------------------------- Iteration    308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0613
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6991: real time    3.6994
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8265: real time    3.8520

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6014164E-01  (-0.3891286E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6275533 magnetization 

  free energy =  -0.143573567399E+04  energy without entropy=  -0.143562238745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0643
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6149: real time    3.6153
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7543: real time    3.7749

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7016507E-02  (-0.7649822E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6207666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.2195  2.2195  2.0125  1.9087  1.9087  1.3588  1.3588  1.1881  1.1881  0.9281
  0.9281  0.8873  0.8873  0.6229  0.6229  0.7160  0.7160  0.7090  0.5431  0.5431
  0.3542  0.3542  0.4517  0.4517  0.2483  0.5590  0.5590  0.4296  0.4296  0.5175
  0.2861  0.4542  0.4364  0.3447  0.3447  0.3485  0.3710  0.3710

  free energy =  -0.143574269050E+04  energy without entropy=  -0.143562941780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0714
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3689: real time    3.3694
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5158: real time    3.5385

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3003111E-03  (-0.4243242E-03)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6225526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.1830  2.1830  2.0083  1.9133  1.9133  1.4410  1.3261  1.1794  1.1794  0.9740
  0.9740  0.8466  0.8466  0.8005  0.8005  0.6249  0.6249  0.5794  0.5794  0.6430
  0.3560  0.3560  0.6056  0.4274  0.4274  0.4824  0.4824  0.2530  0.5229  0.5229
  0.2876  0.3392  0.3392  0.3164  0.3620  0.3620  0.4430  0.4125  0.4125

  free energy =  -0.143574299081E+04  energy without entropy=  -0.143562970452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    308(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0595
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1257: real time    2.1260
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1949: real time    2.2129

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2049543E-04  (-0.4362701E-04)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6225526 magnetization 

  free energy =  -0.143574301131E+04  energy without entropy=  -0.143562974157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.28200-17109.25702-16986.60481  -188.07605  -340.79073   -81.55205
  Hartree  2399.12313  2634.54779  2720.20707  -163.25495  -268.27145  -129.45598
  E(xc)   -3990.34022 -3991.05872 -3989.69336    -1.15366     1.57028    -2.67741
  Local    2675.44403  2172.24485  1962.82881   352.38091   598.22524   223.94336
  n-local -2671.16777 -2671.16777 -2671.16777     0.00000     0.00000     0.00000
  augment  1410.73520  1410.73520  1410.73520     0.00000     0.00000     0.00000
  Kinetic 10483.51375 10508.01587 10501.33766    -1.50160     5.60476    -6.51296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.60536   -21.57128   -27.98868    -1.60535    -3.66189     3.74496
  in kB     -28.13399   -15.32334   -19.88199    -1.14037    -2.60126     2.66026
  external pressure =      -21.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.45 kB
  Total+kin.    -7.440      -0.019       0.101      -2.224      -5.112       2.960


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74301131 eV

  energy  without entropy=    -1435.62974157  energy(sigma->0) =    -1435.70525473
 
 d Force =-0.5228781E-01[-0.176E+00, 0.711E-01]  d Energy =-0.5281709E-01 0.529E-03
 d Force =-0.1312634E+01[-0.323E+01, 0.602E+00]  d Ewald  =-0.1312752E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.743011  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.344324 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5197: real time    0.5720
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4625.58       4582.55

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2211: real time   15.4382


--------------------------------------- Iteration    309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.0597
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6738: real time    3.6742
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8200: real time    3.8248

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6641633E-01  (-0.3598009E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.6226702 magnetization 

  free energy =  -0.143567657448E+04  energy without entropy=  -0.143556625373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0618
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6062: real time    3.6067
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7448: real time    3.7635

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6425790E-02  (-0.7091902E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.6197820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.2781  2.1826  1.9137  1.9137  1.4011  1.4011  1.3473  1.1385  1.1385  1.0210
  0.8446  0.8446  0.5837  0.5837  0.6744  0.6744  0.6375  0.6375  0.5340  0.5340
  0.5240  0.4219  0.4219  0.4673  0.4673  0.2566  0.3109  0.3109  0.3465  0.3465
  0.4453  0.4335  0.3811  0.3811  0.3323  0.3323

  free energy =  -0.143568300027E+04  energy without entropy=  -0.143557268929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0618
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.4204: real time    3.4208
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5599: real time    3.5787

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2719977E-03  (-0.4068095E-03)
 number of electron     896.0000309 magnetization 
 augmentation part      199.6203949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2277  2.2277  1.9591  1.9591  1.4413  1.4413  1.3499  1.1357  1.1357  0.9627
  0.9282  0.9282  0.5721  0.5721  0.7014  0.7014  0.6829  0.6829  0.5345  0.5345
  0.4781  0.4781  0.3193  0.3193  0.2532  0.4156  0.4156  0.5333  0.5081  0.3346
  0.3346  0.4606  0.3285  0.3285  0.3762  0.3762  0.3781

  free energy =  -0.143568327227E+04  energy without entropy=  -0.143557312830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    309(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0612
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1501: real time    2.1503
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2222: real time    2.2387

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2036258E-04  (-0.4593206E-04)
 number of electron     896.0000309 magnetization 
 augmentation part      199.6203949 magnetization 

  free energy =  -0.143568329263E+04  energy without entropy=  -0.143557301362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17378.72552-17103.17151-16983.58987  -192.58257  -343.22354   -89.88625
  Hartree  2393.41124  2639.15896  2723.14408  -163.99684  -267.71818  -134.02553
  E(xc)   -3990.29931 -3991.08328 -3989.66961    -0.95453     1.64017    -2.80305
  Local    2688.72250  2161.38509  1956.53453   356.76794   599.49474   236.51537
  n-local -2670.84120 -2670.84120 -2670.84120     0.00000     0.00000     0.00000
  augment  1410.73088  1410.73088  1410.73088     0.00000     0.00000     0.00000
  Kinetic 10483.54492 10507.68447 10501.35861    -1.11519     5.62207    -6.24523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.08798   -21.76807   -27.96405    -1.88119    -4.18474     3.55530
  in kB     -27.76646   -15.46313   -19.86449    -1.33632    -2.97266     2.52554
  external pressure =      -21.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.37 kB
  Total+kin.    -7.063      -0.227       0.174      -2.157      -5.542       2.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68329263 eV

  energy  without entropy=    -1435.57301362  energy(sigma->0) =    -1435.64653296
 
 d Force =-0.5935774E-01[-0.183E+00, 0.647E-01]  d Energy =-0.5971868E-01 0.361E-03
 d Force =-0.1657783E+01[-0.358E+01, 0.260E+00]  d Ewald  =-0.1657606E+01-0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.683293  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.284605 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5334: real time    0.5884
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4626.28       4581.70

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3045: real time   15.4810


--------------------------------------- Iteration    310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7072: real time    3.7076
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8384: real time    3.8669

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7566991E-01  (-0.3749835E-02)
 number of electron     896.0000336 magnetization 
 augmentation part      199.6209285 magnetization 

  free energy =  -0.143560760235E+04  energy without entropy=  -0.143550471669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0744
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6320: real time    3.6323
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7626: real time    3.8009

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6531100E-02  (-0.7178384E-02)
 number of electron     896.0000336 magnetization 
 augmentation part      199.6171927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.2682  2.1275  2.0430  2.0430  1.4954  1.4954  1.3008  1.3008  1.1270  1.1270
  0.8795  0.8795  0.7500  0.7500  0.7075  0.7075  0.5625  0.5625  0.4963  0.4963
  0.5689  0.5689  0.5831  0.2463  0.3434  0.3434  0.4031  0.4031  0.3078  0.3078
  0.3211  0.3211  0.3668  0.3668  0.4346  0.4346  0.4840  0.4840  0.4807

  free energy =  -0.143561413345E+04  energy without entropy=  -0.143551114452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0724
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4283: real time    3.4286
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5701: real time    3.5960

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2536166E-03  (-0.4049603E-03)
 number of electron     896.0000336 magnetization 
 augmentation part      199.6186902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.1978  2.0771  2.0771  2.0822  1.4906  1.2899  1.0797  1.0797  1.0390  1.0390
  1.0994  0.7736  0.7736  0.6926  0.6926  0.4827  0.4827  0.5372  0.5372  0.5978
  0.5607  0.3564  0.3564  0.4102  0.4102  0.4588  0.4588  0.2599  0.3027  0.3027
  0.3345  0.3345  0.3939  0.3939  0.4365

  free energy =  -0.143561438707E+04  energy without entropy=  -0.143551155203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    310(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0599
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0964: real time    2.0966
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1576: real time    2.1836

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2353660E-04  (-0.4116909E-04)
 number of electron     896.0000336 magnetization 
 augmentation part      199.6186902 magnetization 

  free energy =  -0.143561441061E+04  energy without entropy=  -0.143551153780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17385.30593-17096.68342-16981.47159  -196.93380  -345.90180   -98.81480
  Hartree  2388.76556  2643.84867  2725.47460  -164.54805  -267.43592  -138.82801
  E(xc)   -3990.26669 -3991.11099 -3989.65112    -0.72911     1.71991    -2.91919
  Local    2699.97984  2150.09742  1951.76996   360.78996   601.34210   249.87033
  n-local -2670.51594 -2670.51594 -2670.51594     0.00000     0.00000     0.00000
  augment  1410.71681  1410.71681  1410.71681     0.00000     0.00000     0.00000
  Kinetic 10483.89495 10507.21631 10501.31921    -0.79544     5.62833    -5.94181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.36288   -22.06262   -27.98954    -2.21644    -4.64737     3.36651
  in kB     -27.25139   -15.67236   -19.88260    -1.57447    -3.30130     2.39143
  external pressure =      -20.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.28 kB
  Total+kin.    -6.542      -0.487       0.194      -2.117      -5.920       2.844


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61441061 eV

  energy  without entropy=    -1435.51153780  energy(sigma->0) =    -1435.58011967
 
 d Force =-0.6861325E-01[-0.194E+00, 0.563E-01]  d Energy =-0.6888202E-01 0.269E-03
 d Force =-0.2026500E+01[-0.395E+01,-0.103E+00]  d Ewald  =-0.2026070E+01-0.430E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.614411  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.215723 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5347: real time    0.5883
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36840.23 KBytes
  max/ min on nodes  :       4626.56       4581.70

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3102: real time   15.5462


--------------------------------------- Iteration    311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0647
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7659: real time    3.7662
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8970: real time    3.9205

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8783874E-01  (-0.4368312E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6181351 magnetization 

  free energy =  -0.143552654832E+04  energy without entropy=  -0.143543436320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6371: real time    3.6374
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.8001

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6599150E-02  (-0.7215072E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6154797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.3034  2.1021  2.1021  2.0765  1.5076  1.3562  1.1635  1.1036  1.1036  1.0610
  1.0610  0.9010  0.9010  0.5486  0.5486  0.6691  0.6691  0.5401  0.5401  0.6036
  0.5903  0.4717  0.4717  0.3626  0.3626  0.2782  0.2894  0.3059  0.3059  0.4527
  0.4527  0.3898  0.3898  0.3779  0.3779  0.3895  0.4293

  free energy =  -0.143553314747E+04  energy without entropy=  -0.143544104624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0673
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4144: real time    3.4147
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5450: real time    3.5771

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2955577E-03  (-0.4003400E-03)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6162039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2980  2.0862  2.0862  2.0169  1.6987  1.3678  1.2084  1.2084  1.0619  1.0619
  0.9528  0.9528  0.8887  0.8887  0.5696  0.5696  0.5669  0.5669  0.5867  0.5867
  0.5750  0.5750  0.4135  0.4135  0.4607  0.4607  0.2479  0.3579  0.3579  0.3079
  0.3079  0.3001  0.4509  0.4509  0.3717  0.3717  0.4327  0.3793

  free energy =  -0.143553344303E+04  energy without entropy=  -0.143544110275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    311(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0713
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1768: real time    2.1770
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2402: real time    2.2756

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3468118E-04  (-0.4431858E-04)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6162039 magnetization 

  free energy =  -0.143553347771E+04  energy without entropy=  -0.143544126540E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17390.97982-17089.79916-16980.25522  -201.11015  -348.73774  -108.30093
  Hartree  2385.25591  2648.83874  2726.80296  -164.93342  -267.53966  -143.76299
  E(xc)   -3990.24463 -3991.14544 -3989.64130    -0.48126     1.80375    -3.02397
  Local    2709.15118  2138.21406  1949.00572   364.45195   603.76946   263.87648
  n-local -2670.27077 -2670.27077 -2670.27077     0.00000     0.00000     0.00000
  augment  1410.70360  1410.70360  1410.70360     0.00000     0.00000     0.00000
  Kinetic 10484.54698 10506.63371 10501.23460    -0.53735     5.64665    -5.59977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.46902   -22.45675   -28.05189    -2.61023    -5.05754     3.18882
  in kB     -26.61642   -15.95233   -19.92689    -1.85420    -3.59266     2.26520
  external pressure =      -20.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.18 kB
  Total+kin.    -5.906      -0.798       0.172      -2.106      -6.251       2.800


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.53347771 eV

  energy  without entropy=    -1435.44126540  energy(sigma->0) =    -1435.50274027
 
 d Force =-0.8074303E-01[-0.207E+00, 0.454E-01]  d Energy =-0.8093289E-01 0.190E-03
 d Force =-0.2427672E+01[-0.436E+01,-0.496E+00]  d Ewald  =-0.2427002E+01-0.670E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.533478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.134790 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5245: real time    0.5796
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4630.50       4577.77

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4032: real time   15.6379


--------------------------------------- Iteration    312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7547: real time    3.7550
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8822: real time    3.9082

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1032879E+00  (-0.3456985E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6185995 magnetization 

  free energy =  -0.143543015511E+04  energy without entropy=  -0.143535001059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0663
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6414: real time    3.6417
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7820: real time    3.8030

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6589693E-02  (-0.7211576E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6138721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  2.3016  2.1179  2.1179  1.8150  1.8150  1.2572  1.2572  1.2005  0.9956  0.9956
  0.9459  0.9459  0.7645  0.7645  0.7997  0.5434  0.5434  0.6025  0.6025  0.5094
  0.5094  0.4167  0.4167  0.2723  0.2723  0.3832  0.3832  0.2825  0.4595  0.3837
  0.3837  0.3886  0.3886  0.3685  0.3999

  free energy =  -0.143543674481E+04  energy without entropy=  -0.143535677748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0593
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4809: real time    3.4813
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6197: real time    3.6358

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3157960E-03  (-0.4012013E-03)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6138218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8203
  2.3347  2.0956  2.0956  1.8259  1.8259  1.2622  1.2622  1.1756  1.1756  1.0092
  1.0092  0.8948  0.8948  0.7976  0.7976  0.6183  0.6183  0.5269  0.5269  0.3986
  0.3986  0.5397  0.5397  0.5018  0.5018  0.3815  0.3815  0.2791  0.2791  0.2802
  0.4085  0.4085  0.4070  0.3495  0.3495  0.3803

  free energy =  -0.143543706060E+04  energy without entropy=  -0.143535690612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    312(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0763
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2205: real time    2.2207
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2850: real time    2.3254

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3062554E-04  (-0.4597335E-04)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6138218 magnetization 

  free energy =  -0.143543709123E+04  energy without entropy=  -0.143535696519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5681: real time    0.5683
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.69734-17082.52283-16979.94734  -205.08883  -351.64525  -118.31010
  Hartree  2382.83053  2653.55651  2727.60021  -165.34158  -267.56981  -148.91050
  E(xc)   -3990.24806 -3991.19892 -3989.64682    -0.21793     1.88964    -3.11732
  Local    2716.15225  2126.25016  1947.73395   367.93118   606.20443   278.59966
  n-local -2670.08195 -2670.08195 -2670.08195     0.00000     0.00000     0.00000
  augment  1410.66395  1410.66395  1410.66395     0.00000     0.00000     0.00000
  Kinetic 10485.57378 10505.98331 10501.14241    -0.31975     5.69005    -5.21709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.43832   -22.98125   -28.16708    -3.03691    -5.43094     3.04464
  in kB     -25.88426   -16.32492   -20.00872    -2.15729    -3.85791     2.16279
  external pressure =      -20.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.09 kB
  Total+kin.    -5.179      -1.181       0.096      -2.111      -6.548       2.784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.43709123 eV

  energy  without entropy=    -1435.35696519  energy(sigma->0) =    -1435.41038255
 
 d Force =-0.9619047E-01[-0.224E+00, 0.312E-01]  d Energy =-0.9638649E-01 0.196E-03
 d Force =-0.2867631E+01[-0.481E+01,-0.926E+00]  d Ewald  =-0.2866778E+01-0.854E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.437091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.038404 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5330: real time    0.5879
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4628.53       4576.08

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5379: real time   15.7601


--------------------------------------- Iteration    313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0629
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7699: real time    3.7703
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8963: real time    3.9224

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1225801E+00  (-0.3990906E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6140689 magnetization 

  free energy =  -0.143531448047E+04  energy without entropy=  -0.143524564112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0670
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6390: real time    3.6393
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7777: real time    3.8005

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6779428E-02  (-0.7432432E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6120330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.3712  2.1361  2.1361  1.8150  1.8150  1.3653  1.3653  1.3194  1.0066  1.0066
  0.9967  0.9967  0.9553  0.9553  0.6922  0.6922  0.7007  0.7007  0.5357  0.5357
  0.4044  0.4044  0.5176  0.5176  0.3843  0.3843  0.2812  0.2812  0.2807  0.4455
  0.4455  0.3908  0.3908  0.4521  0.3625  0.3625  0.3777  0.3928

  free energy =  -0.143532125990E+04  energy without entropy=  -0.143525257437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0630
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3998: real time    3.4001
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5295: real time    3.5576

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2990142E-03  (-0.4350937E-03)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6130310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.3325  2.1354  2.1354  1.8874  1.7464  1.3664  1.3664  1.3203  1.0230  1.0230
  1.0562  1.0562  0.9160  0.9160  0.8385  0.7497  0.7497  0.6561  0.4966  0.4966
  0.2064  0.5020  0.5020  0.5249  0.5249  0.3423  0.3423  0.4018  0.4018  0.2819
  0.2951  0.3518  0.3926  0.3926  0.4309  0.4309  0.3735  0.4090  0.4090

  free energy =  -0.143532155891E+04  energy without entropy=  -0.143525271330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    313(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0629
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.2321: real time    2.2324
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3039: real time    2.3233

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3015472E-04  (-0.4789483E-04)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6130310 magnetization 

  free energy =  -0.143532158906E+04  energy without entropy=  -0.143525282590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17399.39999-17074.85657-16980.55751  -208.84671  -354.54128  -128.80539
  Hartree  2381.41087  2658.72540  2727.76794  -165.66245  -267.54559  -154.39714
  E(xc)   -3990.26665 -3991.27439 -3989.67061     0.05059     1.96838    -3.19985
  Local    2721.13502  2113.59202  1948.16931   371.07953   608.54874   294.12882
  n-local -2670.06068 -2670.06068 -2670.06068     0.00000     0.00000     0.00000
  augment  1410.61976  1410.61976  1410.61976     0.00000     0.00000     0.00000
  Kinetic 10486.89493 10505.34055 10501.07312    -0.11960     5.80534    -4.80416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.29822   -23.54539   -28.29014    -3.49864    -5.76442     2.92228
  in kB     -25.07438   -16.72566   -20.09613    -2.48529    -4.09481     2.07586
  external pressure =      -20.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.98 kB
  Total+kin.    -4.382      -1.572      -0.000      -2.140      -6.808       2.786


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.32158906 eV

  energy  without entropy=    -1435.25282590  energy(sigma->0) =    -1435.29866801
 
 d Force =-0.1152106E+00[-0.244E+00, 0.136E-01]  d Energy =-0.1155022E+00 0.292E-03
 d Force =-0.3354137E+01[-0.531E+01,-0.140E+01]  d Ewald  =-0.3353161E+01-0.977E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.321589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.922902 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5253: real time    0.5802
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4626.84       4578.19

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4553: real time   15.6732


--------------------------------------- Iteration    314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0621
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7644: real time    3.7648
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8910: real time    3.9163

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1458918E+00  (-0.4716772E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6164090 magnetization 

  free energy =  -0.143517566712E+04  energy without entropy=  -0.143511572506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0640
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6410: real time    3.6414
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7721: real time    3.8010

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7603816E-02  (-0.8264511E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6112856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2475  2.2475  1.8907  1.8907  1.4744  1.4744  1.0922  1.0922  1.0214  1.0214
  0.9351  0.9351  0.8153  0.8153  0.6937  0.6937  0.6858  0.5109  0.5109  0.1645
  0.5089  0.5089  0.4369  0.4369  0.3772  0.3772  0.3427  0.3427  0.2860  0.3044
  0.3161  0.4013  0.4013  0.3788  0.4026  0.4026

  free energy =  -0.143518327094E+04  energy without entropy=  -0.143512326115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0824
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4786: real time    3.4790
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6179: real time    3.6563

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3601834E-03  (-0.4707164E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6124470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.2284  2.2284  1.8695  1.8695  1.4995  1.4995  1.1050  1.1050  1.1376  0.9448
  0.9448  0.9371  0.9371  0.7588  0.7588  0.6987  0.6987  0.5156  0.5156  0.1809
  0.4202  0.4202  0.4557  0.4557  0.3588  0.3588  0.4806  0.4806  0.3359  0.3359
  0.4153  0.4153  0.2868  0.3053  0.3053  0.3796  0.3796

  free energy =  -0.143518363112E+04  energy without entropy=  -0.143512372846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    314(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2496: real time    2.2498
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3207: real time    2.3391

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2454239E-04  (-0.4800054E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6124470 magnetization 

  free energy =  -0.143518365566E+04  energy without entropy=  -0.143512374234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17402.02226-17066.80012-16982.10266  -212.36070  -357.34725  -139.74907
  Hartree  2381.21145  2663.92339  2726.86675  -165.80417  -267.65898  -160.05367
  E(xc)   -3990.30491 -3991.37442 -3989.71970     0.32228     2.03897    -3.27084
  Local    2723.76593  2100.58325  1950.70163   373.81420   610.93198   310.23455
  n-local -2670.15554 -2670.15554 -2670.15554     0.00000     0.00000     0.00000
  augment  1410.56379  1410.56379  1410.56379     0.00000     0.00000     0.00000
  Kinetic 10488.49360 10504.75118 10501.08850     0.07044     5.99516    -4.35097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.07942   -24.13995   -28.38870    -3.95796    -6.04012     2.80999
  in kB     -24.20860   -17.14801   -20.16614    -2.81157    -4.29065     1.99610
  external pressure =      -20.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.87 kB
  Total+kin.    -3.536      -1.965      -0.095      -2.170      -7.018       2.796


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18365566 eV

  energy  without entropy=    -1435.12374234  energy(sigma->0) =    -1435.16368456
 
 d Force =-0.1375310E+00[-0.267E+00,-0.760E-02]  d Energy =-0.1379334E+00 0.402E-03
 d Force =-0.3890339E+01[-0.586E+01,-0.193E+01]  d Ewald  =-0.3889273E+01-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.183656  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.784968 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5173: real time    0.7707
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4627.12       4577.34

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5274: real time   15.9887


--------------------------------------- Iteration    315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7554: real time    3.7557
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8829: real time    3.9088

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1711956E+00  (-0.5153794E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6161288 magnetization 

  free energy =  -0.143501243552E+04  energy without entropy=  -0.143495789440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0672
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6179: real time    3.6182
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7582: real time    3.7810

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7623250E-02  (-0.8238438E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6149709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2317  2.2317  1.8769  1.8769  1.5078  1.5078  1.1744  1.1744  1.1945  0.9903
  0.9903  0.8922  0.8922  0.8167  0.8167  0.7441  0.7441  0.1582  0.5843  0.5843
  0.5005  0.5005  0.4868  0.4868  0.3913  0.3913  0.5553  0.5200  0.3545  0.3545
  0.2941  0.2941  0.3085  0.3085  0.4437  0.3992  0.3992  0.3748  0.3748

  free energy =  -0.143502005877E+04  energy without entropy=  -0.143496559959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0571
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4365: real time    3.4368
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5752: real time    3.5890

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3632069E-03  (-0.4524961E-03)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6143679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2525  2.2525  1.8263  1.8263  1.4353  1.4353  1.1466  1.1466  0.8845  0.8845
  0.9760  0.9504  0.9504  0.6759  0.6759  0.7332  0.7332  0.4721  0.4721  0.3873
  0.3873  0.2170  0.2170  0.4622  0.4622  0.3858  0.3858  0.3011  0.3114  0.3114
  0.4809  0.4137  0.4137  0.3618  0.3967

  free energy =  -0.143502042198E+04  energy without entropy=  -0.143496604835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    315(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0656
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    2.2186: real time    2.2189
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2929: real time    2.3136

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2788653E-04  (-0.5025717E-04)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6143679 magnetization 

  free energy =  -0.143502044987E+04  energy without entropy=  -0.143496606926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.49350-17058.35311-16984.60486  -215.60449  -359.99187  -151.09862
  Hartree  2382.34177  2669.08775  2725.34783  -165.85033  -267.90751  -165.76284
  E(xc)   -3990.35490 -3991.50134 -3989.78877     0.59112     2.09836    -3.32710
  Local    2723.94870  2087.34136  1954.96372   376.20820   613.25924   326.77068
  n-local -2670.39638 -2670.39638 -2670.39638     0.00000     0.00000     0.00000
  augment  1410.51847  1410.51847  1410.51847     0.00000     0.00000     0.00000
  Kinetic 10490.31686 10504.27747 10501.21592     0.25918     6.27650    -3.89988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.75045   -24.65726   -28.37554    -4.39632    -6.26529     2.68224
  in kB     -23.26455   -17.51549   -20.15680    -3.12296    -4.45060     1.90535
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.68 kB
  Total+kin.    -2.619      -2.283      -0.124      -2.194      -7.183       2.796


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02044987 eV

  energy  without entropy=    -1434.96606926  energy(sigma->0) =    -1435.00232300
 
 d Force =-0.1625534E+00[-0.294E+00,-0.316E-01]  d Energy =-0.1632058E+00 0.652E-03
 d Force =-0.4474628E+01[-0.645E+01,-0.250E+01]  d Ewald  =-0.4473554E+01-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.020450  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.621762 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5250: real time    0.5865
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4628.53       4576.08

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4351: real time   15.6556


--------------------------------------- Iteration    316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0632
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7162: real time    3.7166
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8471: real time    3.8720

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1968377E+00  (-0.4469080E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6216475 magnetization 

  free energy =  -0.143482358424E+04  energy without entropy=  -0.143477153437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0676
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5890: real time    3.5896
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7214: real time    3.7526

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6822381E-02  (-0.7423021E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6212668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2326  2.2326  1.8211  1.8211  1.5022  1.5022  1.2366  1.2366  0.8864  0.8864
  1.0354  0.9694  0.9694  0.8011  0.8011  0.6936  0.6936  0.4727  0.4727  0.5479
  0.5479  0.2298  0.2298  0.4017  0.4017  0.3491  0.3491  0.4314  0.4314  0.4730
  0.4213  0.4213  0.3099  0.3099  0.3515  0.3515  0.4086

  free energy =  -0.143483040662E+04  energy without entropy=  -0.143477858726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0656
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3749: real time    3.3753
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5155: real time    3.5363

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3106983E-03  (-0.4041914E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6199667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.2228  2.2228  1.8211  1.8211  1.5912  1.5912  1.2522  1.2522  0.8785  0.8785
  1.0571  0.9825  0.9825  0.8768  0.8768  0.6419  0.6419  0.6423  0.6423  0.4738
  0.4738  0.4261  0.4261  0.4529  0.4529  0.2227  0.3666  0.3666  0.2435  0.4590
  0.4222  0.4222  0.3046  0.3204  0.3204  0.3537  0.3537  0.3956

  free energy =  -0.143483071732E+04  energy without entropy=  -0.143477874789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    316(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1372: real time    2.1375
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2011: real time    2.2321

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3439064E-04  (-0.4169515E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6199667 magnetization 

  free energy =  -0.143483075171E+04  energy without entropy=  -0.143477883462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.74077-17049.51727-16988.09195  -218.55006  -362.41205  -162.80697
  Hartree  2384.39084  2674.58612  2723.32185  -165.93950  -267.93873  -171.78915
  E(xc)   -3990.41160 -3991.65455 -3989.87716     0.85253     2.14422    -3.36856
  Local    2722.12143  2073.52277  1960.88584   378.39887   615.09611   343.99283
  n-local -2670.82529 -2670.82529 -2670.82529     0.00000     0.00000     0.00000
  augment  1410.49479  1410.49479  1410.49479     0.00000     0.00000     0.00000
  Kinetic 10492.32065 10503.98953 10501.49690     0.44225     6.65503    -3.44630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.28143   -25.03539   -28.22649    -4.79591    -6.45543     2.58185
  in kB     -22.22102   -17.78409   -20.05092    -3.40682    -4.58567     1.83404
  external pressure =      -20.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.39 kB
  Total+kin.    -1.609      -2.484      -0.071      -2.204      -7.314       2.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.83075171 eV

  energy  without entropy=    -1434.77883462  energy(sigma->0) =    -1434.81344601
 
 d Force =-0.1891835E+00[-0.320E+00,-0.579E-01]  d Energy =-0.1896982E+00 0.515E-03
 d Force =-0.5102475E+01[-0.709E+01,-0.311E+01]  d Ewald  =-0.5101442E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.830752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.432064 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5124: real time    0.5674
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4628.11       4580.16

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2129: real time   15.4387


--------------------------------------- Iteration    317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0633
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6744: real time    3.6749
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8301

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2239177E+00  (-0.4463455E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.6306674 magnetization 

  free energy =  -0.143460679960E+04  energy without entropy=  -0.143455542780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0646
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.5463: real time    3.5468
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6869: real time    3.7077

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7183788E-02  (-0.7769470E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.6266081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1474  2.1474  1.8208  1.5475  1.5475  1.5820  1.5820  0.9111  0.9111  1.1163
  0.9372  0.9372  0.7467  0.7467  0.6572  0.6572  0.1613  0.4853  0.4853  0.6155
  0.4083  0.4083  0.4950  0.4950  0.2557  0.3590  0.3590  0.4898  0.4703  0.4036
  0.4036  0.3165  0.4031  0.3484  0.3484

  free energy =  -0.143461398339E+04  energy without entropy=  -0.143456246081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0642
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4133: real time    3.4137
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5454: real time    3.5744

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3565436E-03  (-0.4456361E-03)
 number of electron     896.0000091 magnetization 
 augmentation part      199.6267066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2275  2.1262  1.8125  1.5647  1.5647  1.5581  1.5581  0.9184  0.9184  1.1089
  0.9289  0.9289  0.8865  0.8865  0.6712  0.6712  0.1590  0.4820  0.4820  0.5605
  0.5605  0.6214  0.3967  0.3967  0.4212  0.4212  0.2607  0.4313  0.4313  0.4714
  0.3387  0.3387  0.4247  0.3142  0.3252  0.3686

  free energy =  -0.143461433993E+04  energy without entropy=  -0.143456303119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    317(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2336: real time    2.2338
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2972: real time    2.3285

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2733868E-04  (-0.5056033E-04)
 number of electron     896.0000091 magnetization 
 augmentation part      199.6267066 magnetization 

  free energy =  -0.143461436727E+04  energy without entropy=  -0.143456292718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17402.69380-17040.29688-16992.59574  -221.16871  -364.55333  -174.82228
  Hartree  2387.90093  2680.52125  2720.00453  -165.88346  -267.98663  -177.81098
  E(xc)   -3990.48495 -3991.84183 -3989.99775     1.10316     2.17578    -3.39047
  Local    2717.58884  2058.95550  1969.23233   380.17426   616.63728   361.51872
  n-local -2671.34100 -2671.34100 -2671.34100     0.00000     0.00000     0.00000
  augment  1410.47170  1410.47170  1410.47170     0.00000     0.00000     0.00000
  Kinetic 10494.40106 10503.86548 10501.91313     0.61811     7.12764    -3.03219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.78869   -25.29725   -27.94428    -5.15663    -6.59926     2.46280
  in kB     -21.16064   -17.97011   -19.85045    -3.66306    -4.68784     1.74947
  external pressure =      -19.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.04 kB
  Total+kin.    -0.587      -2.586       0.064      -2.206      -7.401       2.823


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.61436727 eV

  energy  without entropy=    -1434.56292718  energy(sigma->0) =    -1434.59722057
 
 d Force =-0.2161567E+00[-0.348E+00,-0.847E-01]  d Energy =-0.2163844E+00 0.228E-03
 d Force =-0.5764433E+01[-0.777E+01,-0.376E+01]  d Ewald  =-0.5763496E+01-0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.614367  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.215680 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5259: real time    0.5874
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4626.84       4579.31

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2742: real time   15.5097


--------------------------------------- Iteration    318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0656
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7800: real time    3.7803
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9073: real time    3.9346

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2502382E+00  (-0.4921896E-02)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6375970 magnetization 

  free energy =  -0.143436410177E+04  energy without entropy=  -0.143431242661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6424: real time    3.6428
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.8116

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7250316E-02  (-0.7892841E-02)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6323957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.3431  1.9625  1.9625  1.5947  1.5947  1.5069  1.3743  1.3743  0.9529  0.9529
  1.0797  0.9410  0.9410  0.8996  0.6858  0.6858  0.6643  0.6643  0.1660  0.4921
  0.4921  0.5211  0.5211  0.5323  0.4105  0.4105  0.3549  0.3549  0.2657  0.4558
  0.4558  0.3206  0.3253  0.3987  0.3987  0.3678  0.4184  0.4249

  free energy =  -0.143437135208E+04  energy without entropy=  -0.143431999520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0719
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3419: real time    3.3422
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4812: real time    3.5087

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3289632E-03  (-0.4342523E-03)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6330108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3427  1.9907  1.8019  1.8019  1.4914  1.4914  1.3846  1.3846  1.0942  1.0942
  1.0932  0.9294  0.9294  0.9011  0.6954  0.6954  0.6690  0.6690  0.4872  0.4872
  0.1985  0.5281  0.5281  0.5409  0.5409  0.3905  0.3905  0.3504  0.3504  0.2619
  0.4509  0.4509  0.4555  0.4255  0.3863  0.3863  0.3070  0.3665  0.3379

  free energy =  -0.143437168105E+04  energy without entropy=  -0.143432019374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    318(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0640
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2412: real time    2.2414
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3042: real time    2.3339

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2634900E-04  (-0.5223512E-04)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6330108 magnetization 

  free energy =  -0.143437170740E+04  energy without entropy=  -0.143432040582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17400.28833-17030.70062-16998.14859  -223.42854  -366.37115  -187.08826
  Hartree  2392.54742  2686.28751  2716.06785  -165.92353  -267.97193  -183.73817
  E(xc)   -3990.58647 -3992.07632 -3990.16090     1.33866     2.19340    -3.39308
  Local    2710.54957  2044.22807  1979.26223   381.75440   617.76754   379.20955
  n-local -2671.96359 -2671.96359 -2671.96359     0.00000     0.00000     0.00000
  augment  1410.41105  1410.41105  1410.41105     0.00000     0.00000     0.00000
  Kinetic 10496.50088 10503.92702 10502.46376     0.76862     7.66851    -2.67905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.46095   -25.51835   -27.69967    -5.49039    -6.71363     2.31099
  in kB     -20.21747   -18.12717   -19.67669    -3.90014    -4.76908     1.64163
  external pressure =      -19.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.72 kB
  Total+kin.     0.315      -2.643       0.160      -2.211      -7.456       2.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.37170740 eV

  energy  without entropy=    -1434.32040582  energy(sigma->0) =    -1434.35460687
 
 d Force =-0.2423361E+00[-0.373E+00,-0.111E+00]  d Energy =-0.2426599E+00 0.324E-03
 d Force =-0.6449571E+01[-0.846E+01,-0.444E+01]  d Ewald  =-0.6448775E+01-0.797E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.371707  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.973020 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5180: real time    0.5761
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4627.12       4580.44

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4043: real time   15.6544


--------------------------------------- Iteration    319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0670
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7837: real time    3.7841
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9111: real time    3.9407

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2743658E+00  (-0.4513490E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6413123 magnetization 

  free energy =  -0.143409731522E+04  energy without entropy=  -0.143404693297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0706
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6405: real time    3.6409
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    3.8060

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7116295E-02  (-0.7830453E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6428876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1805  2.0682  1.7525  1.7525  1.5362  1.5362  1.3350  1.3350  1.0887  1.0887
  1.0121  0.8120  0.8120  0.8157  0.8157  0.4514  0.4514  0.5899  0.5899  0.5582
  0.5582  0.2462  0.2462  0.2954  0.2954  0.4645  0.4645  0.3994  0.3994  0.2954
  0.4926  0.3835  0.3835  0.3798  0.4093  0.3961

  free energy =  -0.143410443152E+04  energy without entropy=  -0.143405440337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0701
    SETDIJ:  cpu time    0.0241: real time    0.0245
     EDDAV:  cpu time    3.4437: real time    3.4441
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5731: real time    3.6082

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2194439E-03  (-0.4984535E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6409718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1672  2.0890  1.7171  1.7171  1.5470  1.5470  1.3498  1.3498  1.1180  1.1180
  1.0128  0.8205  0.8205  0.8081  0.8081  0.4667  0.4667  0.6125  0.6125  0.5463
  0.5463  0.3406  0.3406  0.3058  0.3058  0.2554  0.2554  0.2881  0.4497  0.4497
  0.4881  0.4251  0.4251  0.3899  0.3899  0.4450  0.3799

  free energy =  -0.143410465096E+04  energy without entropy=  -0.143405430795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    319(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0679
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2181: real time    2.2183
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2895: real time    2.3138

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2534511E-04  (-0.5039992E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6409718 magnetization 

  free energy =  -0.143410467631E+04  energy without entropy=  -0.143405426287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17396.46886-17020.74692-17004.77785  -225.29671  -367.82883  -199.54583
  Hartree  2398.84122  2692.25796  2711.13245  -165.75945  -268.00787  -189.90847
  E(xc)   -3990.71025 -3992.35299 -3990.36109     1.56236     2.20281    -3.37571
  Local    2700.64791  2029.15041  1991.56798   382.86482   618.62297   397.33598
  n-local -2672.60490 -2672.60490 -2672.60490     0.00000     0.00000     0.00000
  augment  1410.32055  1410.32055  1410.32055     0.00000     0.00000     0.00000
  Kinetic 10498.52827 10504.11023 10503.11421     0.87643     8.24529    -2.38927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.07754   -25.49714   -27.24013    -5.75255    -6.76564     2.11671
  in kB     -19.23475   -18.11210   -19.35025    -4.08637    -4.80603     1.50362
  external pressure =      -18.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.29 kB
  Total+kin.     1.256      -2.514       0.396      -2.192      -7.455       2.756


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.10467631 eV

  energy  without entropy=    -1434.05426287  energy(sigma->0) =    -1434.08787183
 
 d Force =-0.2665745E+00[-0.397E+00,-0.136E+00]  d Energy =-0.2670311E+00 0.457E-03
 d Force =-0.7144297E+01[-0.916E+01,-0.513E+01]  d Ewald  =-0.7143677E+01-0.620E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.104676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.705989 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5120: real time    0.5788
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4626.70       4580.72

    ORTHCH:  cpu time    0.2603: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4779: real time   15.7405


--------------------------------------- Iteration    320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0678
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7815: real time    3.7819
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9092: real time    3.9390

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2964769E+00  (-0.4311290E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6530804 magnetization 

  free energy =  -0.143380817411E+04  energy without entropy=  -0.143375976566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0734
    SETDIJ:  cpu time    0.0300: real time    0.0302
     EDDAV:  cpu time    3.6647: real time    3.6650
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7996: real time    3.8377

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7000068E-02  (-0.7832386E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6505728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2335  2.0444  1.8454  1.8454  1.6014  1.5347  1.3444  1.3444  1.0856  1.0856
  1.0645  0.9115  0.9115  0.8351  0.8351  0.7203  0.7203  0.6027  0.6027  0.4598
  0.4598  0.5146  0.5146  0.4881  0.4881  0.4335  0.4335  0.2546  0.2546  0.2997
  0.2997  0.3762  0.3762  0.2815  0.3306  0.3306  0.4636  0.3825  0.4085

  free energy =  -0.143381517417E+04  energy without entropy=  -0.143376694788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0681
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4958: real time    3.4961
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6245: real time    3.6581

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2980689E-03  (-0.5056691E-03)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6503825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.2154  1.8737  1.8737  1.8917  1.4091  1.4091  1.3567  1.3567  1.1385  0.9243
  0.9243  0.7203  0.7203  0.8428  0.6689  0.6689  0.7110  0.4265  0.4265  0.5809
  0.5809  0.2619  0.2619  0.2683  0.4339  0.4339  0.3253  0.3253  0.3734  0.3734
  0.3976  0.3976  0.3889  0.3969  0.4093

  free energy =  -0.143381547224E+04  energy without entropy=  -0.143376722698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    320(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0684
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2508: real time    2.2511
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3134: real time    2.3471

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3225227E-04  (-0.5942897E-04)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6503825 magnetization 

  free energy =  -0.143381550450E+04  energy without entropy=  -0.143376740697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0061: real time    0.0062
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17391.19299-17010.46376-17012.50367  -226.73860  -368.90105  -212.13458
  Hartree  2405.75186  2698.82364  2705.53286  -165.67644  -267.92293  -196.02006
  E(xc)   -3990.84309 -3992.65276 -3990.58181     1.77118     2.20163    -3.33816
  Local    2688.75213  2013.21773  2005.62778   383.72991   618.96717   415.55985
  n-local -2673.31528 -2673.31528 -2673.31528     0.00000     0.00000     0.00000
  augment  1410.24986  1410.24986  1410.24986     0.00000     0.00000     0.00000
  Kinetic 10500.59755 10504.48934 10503.93205     0.93165     8.82068    -2.17933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.63144   -25.28270   -26.68968    -5.98230    -6.83450     1.88772
  in kB     -18.20750   -17.95978   -18.95924    -4.24958    -4.85494     1.34095
  external pressure =      -18.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.23 kB
  Total+kin.     2.242      -2.234       0.686      -2.178      -7.453       2.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.81550450 eV

  energy  without entropy=    -1433.76740697  energy(sigma->0) =    -1433.79947199
 
 d Force =-0.2886254E+00[-0.418E+00,-0.159E+00]  d Energy =-0.2891718E+00 0.546E-03
 d Force =-0.7833374E+01[-0.985E+01,-0.581E+01]  d Ewald  =-0.7832957E+01-0.417E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1377


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.815504  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.416817 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5146: real time    0.6176
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4625.72       4581.28

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5759: real time   15.9398


--------------------------------------- Iteration    321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0650
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7920: real time    3.7923
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9200: real time    3.9479

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3163744E+00  (-0.4761273E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6637891 magnetization 

  free energy =  -0.143349909781E+04  energy without entropy=  -0.143345458278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0849
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6517: real time    3.6520
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7928: real time    3.8309

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7441122E-02  (-0.8175647E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6615820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1859  2.0410  1.8816  1.8816  1.4487  1.4487  1.4326  1.4326  1.1089  0.9787
  0.9787  0.8367  0.8367  0.7399  0.7399  0.7452  0.6886  0.6886  0.4348  0.4348
  0.5716  0.4173  0.4173  0.3212  0.3212  0.2592  0.2592  0.2717  0.4018  0.4018
  0.4682  0.3867  0.3867  0.3834  0.3834  0.3957  0.4150

  free energy =  -0.143350653893E+04  energy without entropy=  -0.143346197952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4834: real time    3.4837
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6090: real time    3.6468

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2686765E-03  (-0.4999241E-03)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6609465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.1868  2.0641  1.9055  1.9055  1.4814  1.4814  1.4586  1.4586  1.1073  1.0298
  1.0298  0.8882  0.8882  0.8058  0.7122  0.7122  0.6800  0.6800  0.5610  0.4241
  0.4241  0.4436  0.4436  0.2667  0.2667  0.2671  0.3204  0.3204  0.3905  0.3905
  0.3766  0.3766  0.3953  0.3953  0.4568  0.4196  0.4196  0.3949

  free energy =  -0.143350680760E+04  energy without entropy=  -0.143346210226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    321(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0672
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2199: real time    2.2202
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2827: real time    2.3155

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1695463E-04  (-0.5542854E-04)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6609465 magnetization 

  free energy =  -0.143350682456E+04  energy without entropy=  -0.143346211642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.43615-16999.88891-17021.33371  -227.72054  -369.56970  -224.79458
  Hartree  2414.12547  2705.00342  2699.03423  -165.39119  -267.85185  -202.01287
  E(xc)   -3991.00201 -3992.99131 -3990.83944     1.95968     2.19700    -3.28401
  Local    2673.93920  1997.44919  2021.69283   384.01631   618.98974   433.69506
  n-local -2674.01908 -2674.01908 -2674.01908     0.00000     0.00000     0.00000
  augment  1410.15230  1410.15230  1410.15230     0.00000     0.00000     0.00000
  Kinetic 10502.60682 10504.98262 10504.87327     0.96284     9.34374    -2.01222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.26492   -24.94324   -26.07108    -6.17291    -6.89107     1.59138
  in kB     -17.23679   -17.71864   -18.51981    -4.38497    -4.89513     1.13045
  external pressure =      -17.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      0.78 kB
  Total+kin.     3.172      -1.854       1.012      -2.168      -7.429       2.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.50682456 eV

  energy  without entropy=    -1433.46211642  energy(sigma->0) =    -1433.49192184
 
 d Force =-0.3083529E+00[-0.438E+00,-0.179E+00]  d Energy =-0.3086799E+00 0.327E-03
 d Force =-0.8501810E+01[-0.105E+02,-0.648E+01]  d Ewald  =-0.8501599E+01-0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.506825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.108137 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5169: real time    0.5757
    FEWALD:  cpu time    0.0078: real time    0.0081

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4626.14       4578.33

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5483: real time   15.8236


--------------------------------------- Iteration    322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0670
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.8240: real time    3.8244
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9520: real time    3.9807

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3331441E+00  (-0.4915401E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6748275 magnetization 

  free energy =  -0.143317366347E+04  energy without entropy=  -0.143313248806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0693
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6519: real time    3.6524
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7802: real time    3.8159

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7394788E-02  (-0.8111905E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6736174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.2608  1.9543  1.9543  1.6496  1.6496  1.4354  1.1920  1.1920  1.0527  0.9249
  0.9249  0.7690  0.7690  0.7122  0.7122  0.5888  0.5888  0.5296  0.5296  0.4597
  0.4597  0.4007  0.4007  0.2395  0.3194  0.3194  0.2949  0.2949  0.4608  0.3953
  0.3953  0.4095  0.4095  0.3755  0.3755

  free energy =  -0.143318105825E+04  energy without entropy=  -0.143314042774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0664
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.3144: real time    3.3148
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4524: real time    3.4766

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3125869E-03  (-0.4772123E-03)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6740942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.2951  1.9500  1.9500  1.6981  1.6981  1.2330  1.2330  1.2625  1.2256  0.9457
  0.9457  0.7692  0.7692  0.7535  0.7535  0.5855  0.5855  0.5389  0.5389  0.4549
  0.4549  0.4244  0.4244  0.2415  0.3078  0.3078  0.2883  0.4475  0.4475  0.3393
  0.3393  0.3825  0.3825  0.4040  0.3756  0.3756

  free energy =  -0.143318137084E+04  energy without entropy=  -0.143314075088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    322(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0685
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2956: real time    2.2959
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3583: real time    2.3920

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2017475E-04  (-0.5732713E-04)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6740942 magnetization 

  free energy =  -0.143318139102E+04  energy without entropy=  -0.143314072626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17376.19048-16989.07569-17031.26135  -228.20790  -369.82418  -237.46688
  Hartree  2424.13524  2711.48458  2691.57311  -165.10250  -267.58699  -207.91202
  E(xc)   -3991.17840 -3993.35153 -3991.11523     2.13147     2.18993    -3.20976
  Local    2656.11412  1981.31881  2039.91554   383.89764   618.48003   451.76626
  n-local -2674.73602 -2674.73602 -2674.73602     0.00000     0.00000     0.00000
  augment  1410.05508  1410.05508  1410.05508     0.00000     0.00000     0.00000
  Kinetic 10504.59892 10505.58626 10505.90260     0.95292     9.78530    -1.90489
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.83302   -24.34999   -25.29775    -6.32836    -6.95592     1.27271
  in kB     -16.21962   -17.29721   -17.97046    -4.49540    -4.94119     0.90408
  external pressure =      -17.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      1.44 kB
  Total+kin.     4.151      -1.284       1.438      -2.166      -7.398       2.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.18139102 eV

  energy  without entropy=    -1433.14072626  energy(sigma->0) =    -1433.16783610
 
 d Force =-0.3251205E+00[-0.454E+00,-0.197E+00]  d Energy =-0.3254335E+00 0.313E-03
 d Force =-0.9131398E+01[-0.112E+02,-0.711E+01]  d Ewald  =-0.9131401E+01 0.361E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.181391  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.782704 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5277: real time    0.5855
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4622.34       4578.89

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4899: real time   16.4878


--------------------------------------- Iteration    323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0835
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7157: real time    3.7160
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8457: real time    3.8881

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3465498E+00  (-0.4170738E-02)
 number of electron     895.9999680 magnetization 
 augmentation part      199.6888634 magnetization 

  free energy =  -0.143283482101E+04  energy without entropy=  -0.143279749979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0703
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6651: real time    3.6654
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7959: real time    3.8297

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6746660E-02  (-0.7499323E-02)
 number of electron     895.9999680 magnetization 
 augmentation part      199.6837488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2602  1.9557  1.9557  1.7025  1.7025  1.3652  1.2643  1.2643  1.1901  1.0230
  1.0230  0.8534  0.8534  0.6237  0.6237  0.6901  0.6901  0.5804  0.5804  0.3473
  0.3473  0.4953  0.4953  0.3437  0.3437  0.4507  0.4507  0.2441  0.3361  0.3361
  0.4367  0.4367  0.3130  0.3130  0.4133  0.3997  0.3997  0.3590

  free energy =  -0.143284156766E+04  energy without entropy=  -0.143280408706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0681
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3387: real time    3.3389
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4712: real time    3.5035

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2723139E-03  (-0.4337061E-03)
 number of electron     895.9999680 magnetization 
 augmentation part      199.6854508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.2595  1.9620  1.9620  1.6732  1.6732  1.4006  1.2897  1.2897  1.2005  0.9728
  0.9728  0.9125  0.9125  0.6526  0.6526  0.5465  0.5465  0.6287  0.6287  0.5620
  0.5620  0.4642  0.4642  0.4351  0.4351  0.3392  0.3392  0.4436  0.4436  0.3207
  0.3207  0.3823  0.3823  0.2944  0.2944  0.3018  0.4156  0.3595  0.3595

  free energy =  -0.143284183998E+04  energy without entropy=  -0.143280436399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    323(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2484: real time    2.2486
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3116: real time    2.3450

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2036700E-04  (-0.5307278E-04)
 number of electron     895.9999680 magnetization 
 augmentation part      199.6854508 magnetization 

  free energy =  -0.143284186035E+04  energy without entropy=  -0.143280433316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.46554-16978.09199-17042.26387  -228.17028  -369.66023  -250.09594
  Hartree  2434.70775  2718.27146  2683.49934  -164.70540  -267.42083  -213.78769
  E(xc)   -3991.37445 -3993.73580 -3991.41133     2.28449     2.18766    -3.12267
  Local    2636.32473  1964.78416  2059.80958   383.21439   617.77747   469.70241
  n-local -2675.48199 -2675.48199 -2675.48199     0.00000     0.00000     0.00000
  augment  1409.94464  1409.94464  1409.94464     0.00000     0.00000     0.00000
  Kinetic 10506.56571 10506.30026 10507.03664     0.92957    10.10080    -1.80393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.41063   -23.64074   -24.49847    -6.44724    -7.01513     0.89217
  in kB     -15.20921   -16.79340   -17.40269    -4.57985    -4.98326     0.63376
  external pressure =      -16.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.13 kB
  Total+kin.     5.126      -0.623       1.874      -2.171      -7.352       2.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.84186035 eV

  energy  without entropy=    -1432.80433316  energy(sigma->0) =    -1432.82935128
 
 d Force =-0.3390220E+00[-0.468E+00,-0.211E+00]  d Energy =-0.3395307E+00 0.509E-03
 d Force =-0.9706064E+01[-0.117E+02,-0.769E+01]  d Ewald  =-0.9706283E+01 0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.841860  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.443173 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5304: real time    0.5909
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4625.02       4579.17

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3781: real time   15.6553


--------------------------------------- Iteration    324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0649
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7922: real time    3.7925
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9226: real time    3.9479

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3578337E+00  (-0.4162287E-02)
 number of electron     895.9999628 magnetization 
 augmentation part      199.7008371 magnetization 

  free energy =  -0.143248400626E+04  energy without entropy=  -0.143244771271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0686
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6465: real time    3.6469
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8107

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7194719E-02  (-0.7853140E-02)
 number of electron     895.9999628 magnetization 
 augmentation part      199.7024060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  2.0485  2.0485  1.8077  1.4971  1.4971  1.4903  1.4629  1.0851  1.0851  0.7663
  0.7663  0.8510  0.8510  0.7361  0.7361  0.5922  0.5922  0.4429  0.4429  0.5130
  0.5130  0.5278  0.2621  0.2621  0.3057  0.3057  0.4422  0.4422  0.3016  0.3016
  0.3748  0.3748  0.4231  0.3497  0.3497  0.3811

  free energy =  -0.143249120098E+04  energy without entropy=  -0.143245482303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0676
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3386: real time    3.3389
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4785: real time    3.5013

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3063042E-03  (-0.4402674E-03)
 number of electron     895.9999628 magnetization 
 augmentation part      199.7008915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  2.0803  2.0803  1.6272  1.6272  1.4970  1.4970  1.4825  1.1453  1.1453  0.7838
  0.7838  0.8360  0.8360  0.7708  0.7708  0.5859  0.5859  0.4079  0.4079  0.4595
  0.4595  0.5153  0.5153  0.5278  0.2652  0.2652  0.3138  0.3138  0.3038  0.3038
  0.4159  0.4159  0.3397  0.3397  0.3712  0.3712  0.4279

  free energy =  -0.143249150728E+04  energy without entropy=  -0.143245542759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    324(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0738
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1866: real time    2.1868
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2608: real time    2.2885

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2681293E-04  (-0.5113798E-04)
 number of electron     895.9999628 magnetization 
 augmentation part      199.7008915 magnetization 

  free energy =  -0.143249153410E+04  energy without entropy=  -0.143245537285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.28896-16967.02303-17054.29919  -227.57959  -369.07916  -262.63194
  Hartree  2446.63808  2725.11314  2674.58317  -164.04289  -267.30412  -219.41985
  E(xc)   -3991.58058 -3994.12856 -3991.71741     2.41878     2.18971    -3.02387
  Local    2613.85478  1948.27183  2081.66293   381.77387   616.83197   487.21293
  n-local -2676.23249 -2676.23249 -2676.23249     0.00000     0.00000     0.00000
  augment  1409.85956  1409.85956  1409.85956     0.00000     0.00000     0.00000
  Kinetic 10508.51460 10507.10601 10508.28458     0.90320    10.27266    -1.68471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.86649   -22.66502   -23.49033    -6.52663    -7.08894     0.45256
  in kB     -14.11232   -16.10029   -16.68655    -4.63624    -5.03569     0.32148
  external pressure =      -15.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.96 kB
  Total+kin.     6.189       0.235       2.451      -2.181      -7.305       2.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.49153410 eV

  energy  without entropy=    -1432.45537285  energy(sigma->0) =    -1432.47948035
 
 d Force =-0.3500058E+00[-0.478E+00,-0.222E+00]  d Energy =-0.3503262E+00 0.320E-03
 d Force =-0.1020982E+02[-0.122E+02,-0.820E+01]  d Ewald  =-0.1021024E+02 0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.491534  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.092847 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5311: real time    0.5851
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4625.44       4580.86

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4153: real time   15.6405


--------------------------------------- Iteration    325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0656
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7036: real time    3.7040
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8309: real time    3.8579

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3648159E+00  (-0.4163693E-02)
 number of electron     895.9999613 magnetization 
 augmentation part      199.7193992 magnetization 

  free energy =  -0.143212669137E+04  energy without entropy=  -0.143208896168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0716
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6670: real time    3.6673
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7975: real time    3.8328

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7169718E-02  (-0.7805977E-02)
 number of electron     895.9999613 magnetization 
 augmentation part      199.7180151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  2.1284  2.1284  1.5555  1.5555  1.5842  1.5842  1.4241  1.2403  1.2403  0.9543
  0.9543  0.8612  0.8612  0.6638  0.6638  0.7138  0.7138  0.4341  0.4341  0.5264
  0.5264  0.1871  0.5493  0.5493  0.4608  0.4608  0.2765  0.2765  0.3368  0.3368
  0.4379  0.4379  0.3603  0.3603  0.3295  0.3386  0.3386  0.4025  0.4025

  free energy =  -0.143213386109E+04  energy without entropy=  -0.143209629863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0670
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.2962: real time    3.2965
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4368: real time    3.4589

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3162583E-03  (-0.4200995E-03)
 number of electron     895.9999613 magnetization 
 augmentation part      199.7177268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  2.2440  2.0471  1.4881  1.4881  1.5220  1.5220  1.2415  1.2415  0.8960  0.8960
  0.9402  0.8556  0.8556  0.6055  0.6055  0.4244  0.4244  0.1634  0.6189  0.6189
  0.5320  0.5320  0.4624  0.4624  0.2944  0.2944  0.3659  0.3659  0.3208  0.3208
  0.3885  0.3885  0.4368  0.4368  0.4011

  free energy =  -0.143213417735E+04  energy without entropy=  -0.143209660436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    325(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0660
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2474: real time    2.2477
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3103: real time    2.3403

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3023873E-04  (-0.5136442E-04)
 number of electron     895.9999613 magnetization 
 augmentation part      199.7177268 magnetization 

  free energy =  -0.143213420759E+04  energy without entropy=  -0.143209663150E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2009: real time    0.2010
    FORCOR:  cpu time    0.0765: real time    0.0766
    FORHAR:  cpu time    0.0521: real time    0.0523
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.70292-16955.97227-17067.30779  -226.41260  -368.08734  -275.02878
  Hartree  2459.31526  2732.59754  2664.97719  -163.15789  -267.18681  -224.97084
  E(xc)   -3991.79683 -3994.53031 -3992.03033     2.53398     2.19399    -2.91639
  Local    2589.39643  1931.28569  2105.26973   379.56797   615.60667   504.41619
  n-local -2677.02970 -2677.02970 -2677.02970     0.00000     0.00000     0.00000
  augment  1409.79689  1409.79689  1409.79689     0.00000     0.00000     0.00000
  Kinetic 10510.40040 10507.99564 10509.63062     0.87528    10.30871    -1.50944
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.25196   -21.48799   -22.32487    -6.59326    -7.16478    -0.00926
  in kB     -12.96543   -15.26417   -15.85866    -4.68358    -5.08956    -0.00658
  external pressure =      -14.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      3.89 kB
  Total+kin.     7.303       1.242       3.134      -2.213      -7.250       1.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.13420759 eV

  energy  without entropy=    -1432.09663150  energy(sigma->0) =    -1432.12168222
 
 d Force =-0.3570638E+00[-0.484E+00,-0.230E+00]  d Energy =-0.3573265E+00 0.263E-03
 d Force =-0.1062748E+02[-0.126E+02,-0.862E+01]  d Ewald  =-0.1062808E+02 0.604E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.134208  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.735520 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5169: real time    0.5704
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4625.30       4584.66

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.3390: real time   15.5788


--------------------------------------- Iteration    326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0609
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7631: real time    3.7635
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8908: real time    3.9150

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3685474E+00  (-0.5284908E-02)
 number of electron     895.9999669 magnetization 
 augmentation part      199.7376190 magnetization 

  free energy =  -0.143176563000E+04  energy without entropy=  -0.143172365034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0661
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6523: real time    3.6526
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7875: real time    3.8131

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8307639E-02  (-0.8997653E-02)
 number of electron     895.9999669 magnetization 
 augmentation part      199.7361079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.2893  2.0090  1.5259  1.5259  1.5342  1.5342  1.2311  1.2311  0.9967  0.9967
  0.9187  0.9187  0.9593  0.6558  0.6558  0.7183  0.4210  0.4210  0.5889  0.5209
  0.5209  0.4817  0.4817  0.2269  0.3071  0.3071  0.2761  0.3138  0.3659  0.3659
  0.4266  0.4266  0.3716  0.3716  0.4469  0.4469  0.4336

  free energy =  -0.143177393764E+04  energy without entropy=  -0.143173193363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0766
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3979: real time    3.3982
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5419: real time    3.5688

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4146769E-03  (-0.5054395E-03)
 number of electron     895.9999669 magnetization 
 augmentation part      199.7350871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.2905  1.9941  1.5587  1.5587  1.5196  1.5196  1.1978  1.1978  1.0317  1.0317
  0.9669  0.9669  0.9672  0.8168  0.8168  0.4423  0.4423  0.6682  0.5957  0.5428
  0.5428  0.4473  0.4473  0.4744  0.4744  0.2208  0.3048  0.3048  0.4350  0.4350
  0.4362  0.3651  0.3651  0.2949  0.3157  0.3734  0.3734  0.3561

  free energy =  -0.143177435231E+04  energy without entropy=  -0.143173246783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    326(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2636: real time    2.2638
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3354: real time    2.3559

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1770892E-04  (-0.5731001E-04)
 number of electron     895.9999669 magnetization 
 augmentation part      199.7350871 magnetization 

  free energy =  -0.143177437002E+04  energy without entropy=  -0.143173244848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.76502-16945.05722-17081.21125  -224.65157  -366.69714  -287.24620
  Hartree  2473.40789  2739.40002  2654.87463  -162.02124  -267.14480  -230.12700
  E(xc)   -3992.02835 -3994.93876 -3992.34628     2.63236     2.20738    -2.80153
  Local    2562.19129  1915.16523  2130.25399   376.53752   614.22748   520.94498
  n-local -2677.84855 -2677.84855 -2677.84855     0.00000     0.00000     0.00000
  augment  1409.74558  1409.74558  1409.74558     0.00000     0.00000     0.00000
  Kinetic 10512.23911 10508.96400 10511.07446     0.83375    10.18687    -1.27809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.68953   -20.20117   -21.08890    -6.66918    -7.22021    -0.50783
  in kB     -11.85555   -14.35006   -14.98067    -4.73751    -5.12894    -0.36074
  external pressure =      -13.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.86 kB
  Total+kin.     8.381       2.333       3.865      -2.281      -7.173       1.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.77437002 eV

  energy  without entropy=    -1431.73244848  energy(sigma->0) =    -1431.76039617
 
 d Force =-0.3597421E+00[-0.486E+00,-0.233E+00]  d Energy =-0.3598376E+00 0.954E-04
 d Force =-0.1094891E+02[-0.129E+02,-0.896E+01]  d Ewald  =-0.1094965E+02 0.740E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.774370  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.375683 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5285: real time    0.5838
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4622.91       4584.38

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4950: real time   15.7174


--------------------------------------- Iteration    327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0762
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7831: real time    3.7834
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9126: real time    3.9488

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3679556E+00  (-0.7054844E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7541999 magnetization 

  free energy =  -0.143140639673E+04  energy without entropy=  -0.143135785372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0747
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6021: real time    3.6025
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7347: real time    3.7720

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9740701E-02  (-0.1052966E-01)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7516882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.3220  1.7321  1.7077  1.7077  1.3569  1.3569  1.3379  1.0911  1.0911  1.0732
  0.8290  0.8290  0.8198  0.7181  0.6798  0.4170  0.4170  0.5634  0.5634  0.5337
  0.5001  0.5001  0.4164  0.4164  0.4575  0.3434  0.3434  0.2974  0.2974  0.2966
  0.4193  0.4193  0.3329  0.3725  0.3725

  free energy =  -0.143141613744E+04  energy without entropy=  -0.143136767851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4907: real time    3.4911
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6302: real time    3.6499

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4275874E-03  (-0.6685425E-03)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7514629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.3176  1.7210  1.7210  1.7255  1.3406  1.3406  1.3524  1.1701  1.1701  1.0509
  0.8570  0.8570  0.8272  0.7253  0.4319  0.4319  0.6568  0.5716  0.5716  0.5657
  0.5657  0.4433  0.4433  0.4286  0.4286  0.4584  0.3376  0.3376  0.3122  0.3122
  0.2974  0.3339  0.3690  0.3690  0.4113  0.4113

  free energy =  -0.143141656502E+04  energy without entropy=  -0.143136831105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    327(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0656
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.5068: real time    2.5070
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5711: real time    2.6011

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5119698E-05  (-0.9528757E-04)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7514629 magnetization 

  free energy =  -0.143141657014E+04  energy without entropy=  -0.143136817338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5677: real time    0.5679
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17313.54623-16934.40987-17095.91167  -222.28518  -364.92759  -299.24666
  Hartree  2488.22251  2745.80491  2643.84091  -160.76738  -266.98357  -235.12178
  E(xc)   -3992.29100 -3995.36696 -3992.67971     2.71102     2.22469    -2.68510
  Local    2532.91586  1899.67162  2156.87276   372.79449   612.47826   536.99157
  n-local -2678.68395 -2678.68395 -2678.68395     0.00000     0.00000     0.00000
  augment  1409.63616  1409.63616  1409.63616     0.00000     0.00000     0.00000
  Kinetic 10513.99731 10510.00005 10512.57170     0.79494     9.93318    -0.95429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.38082   -18.97952   -19.98528    -6.75211    -7.27503    -1.01627
  in kB     -10.92589   -13.48226   -14.19671    -4.79642    -5.16787    -0.72191
  external pressure =      -12.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.72 kB
  Total+kin.     9.275       3.382       4.503      -2.381      -7.090       1.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.41657014 eV

  energy  without entropy=    -1431.36817338  energy(sigma->0) =    -1431.40043789
 
 d Force =-0.3574415E+00[-0.483E+00,-0.232E+00]  d Energy =-0.3577999E+00 0.358E-03
 d Force =-0.1116486E+02[-0.131E+02,-0.918E+01]  d Ewald  =-0.1116570E+02 0.849E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.416570  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.017883 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5387: real time    0.5851
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4619.11       4586.06

    ORTHCH:  cpu time    0.2502: real time    0.2502
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.8131: real time   16.0840


--------------------------------------- Iteration    328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0631
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6956: real time    3.6960
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8308: real time    3.8512

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3591105E+00  (-0.5733424E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7683177 magnetization 

  free energy =  -0.143105745449E+04  energy without entropy=  -0.143100113537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5823: real time    3.5827
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7152: real time    3.7463

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8333526E-02  (-0.9113960E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7648409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.3178  1.7669  1.7404  1.7404  1.4851  1.3168  1.3168  1.1227  1.1227  1.0197
  1.0197  1.0431  0.7830  0.7830  0.6001  0.6001  0.4339  0.4339  0.6337  0.6337
  0.5399  0.5399  0.1810  0.5640  0.4601  0.4601  0.4664  0.3607  0.3607  0.4135
  0.4135  0.2955  0.3219  0.3219  0.3812  0.3812  0.3399  0.3599

  free energy =  -0.143106578802E+04  energy without entropy=  -0.143100960878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0655
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4752: real time    3.4755
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6139: real time    3.6354

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3933741E-03  (-0.5595244E-03)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7668809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.3225  1.7808  1.7597  1.7597  1.5244  1.3150  1.3150  1.1658  1.1658  1.1199
  1.1199  1.0188  0.7913  0.7913  0.6204  0.6204  0.4383  0.4383  0.5771  0.5771
  0.6233  0.6233  0.1828  0.5651  0.3848  0.3848  0.3817  0.3817  0.4660  0.4444
  0.4444  0.2809  0.3262  0.3262  0.3688  0.3688  0.3871  0.3871  0.3385

  free energy =  -0.143106618139E+04  energy without entropy=  -0.143100998508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    328(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0717
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2483: real time    2.2486
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3222: real time    2.3486

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3380045E-04  (-0.6429051E-04)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7668809 magnetization 

  free energy =  -0.143106621520E+04  energy without entropy=  -0.143101016703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0625: real time    0.0627
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.12781-16924.17497-17111.29242  -219.31308  -362.80371  -310.99551
  Hartree  2503.22518  2752.67431  2632.47919  -159.24644  -267.09429  -240.04191
  E(xc)   -3992.56442 -3995.79425 -3993.01512     2.78021     2.24769    -2.56546
  Local    2502.34673  1884.11884  2184.43543   368.21835   610.76535   552.61399
  n-local -2679.59997 -2679.59997 -2679.59997     0.00000     0.00000     0.00000
  augment  1409.50534  1409.50534  1409.50534     0.00000     0.00000     0.00000
  Kinetic 10515.67364 10511.13988 10514.16511     0.74038     9.54321    -0.56756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.17279   -17.76229   -18.95391    -6.82059    -7.34175    -1.55646
  in kB     -10.06776   -12.61759   -13.46407    -4.84506    -5.21527    -1.10564
  external pressure =      -12.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      6.54 kB
  Total+kin.    10.095       4.432       5.093      -2.494      -7.013       0.908


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.06621520 eV

  energy  without entropy=    -1431.01016703  energy(sigma->0) =    -1431.04753247
 
 d Force =-0.3498938E+00[-0.475E+00,-0.225E+00]  d Energy =-0.3503549E+00 0.461E-03
 d Force =-0.1127134E+02[-0.132E+02,-0.930E+01]  d Ewald  =-0.1127226E+02 0.920E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.066215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.667528 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5274: real time    0.5865
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4620.94       4589.16

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4357: real time   15.6604


--------------------------------------- Iteration    329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0684
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7441: real time    3.7444
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    3.9033

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3467478E+00  (-0.5766506E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7841776 magnetization 

  free energy =  -0.143071943364E+04  energy without entropy=  -0.143065536932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0734
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6500: real time    3.6503
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7896: real time    3.8165

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8462167E-02  (-0.9350027E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7809989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.2311  1.7893  1.7767  1.7767  1.4940  1.4940  1.3210  1.3210  1.0962  1.0962
  0.9025  0.7467  0.7467  0.5212  0.5212  0.5943  0.5943  0.6168  0.6168  0.3871
  0.3871  0.2188  0.4859  0.4859  0.3848  0.3848  0.4873  0.4873  0.3173  0.3173
  0.2695  0.3521  0.3521  0.3343  0.3893  0.3893

  free energy =  -0.143072789581E+04  energy without entropy=  -0.143066412052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0677
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.5651: real time    3.5654
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7077: real time    3.7306

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3758691E-03  (-0.6273927E-03)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7831220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.2210  1.8516  1.8025  1.8025  1.4824  1.4824  1.3124  1.3124  1.0909  1.0909
  0.9806  0.7495  0.7495  0.6066  0.6066  0.6490  0.6490  0.4917  0.4917  0.5829
  0.2205  0.4327  0.4327  0.3673  0.3673  0.2954  0.2954  0.4690  0.4690  0.4704
  0.4243  0.4243  0.2786  0.3376  0.3376  0.3794  0.3274

  free energy =  -0.143072827168E+04  energy without entropy=  -0.143066420365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    329(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0738
    SETDIJ:  cpu time    0.0301: real time    0.0302
     EDDAV:  cpu time    2.3538: real time    2.3540
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4269: real time    2.4604

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7186376E-05  (-0.7749943E-04)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7831220 magnetization 

  free energy =  -0.143072827886E+04  energy without entropy=  -0.143066427807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.60573-16914.50096-17127.21500  -215.74366  -360.36086  -322.45732
  Hartree  2519.64658  2758.76766  2620.81696  -157.46304  -267.35543  -244.58399
  E(xc)   -3992.84400 -3996.21184 -3993.33999     2.83762     2.27856    -2.44478
  Local    2469.29791  1869.91872  2212.83379   362.79663   609.00129   567.47720
  n-local -2680.59821 -2680.59821 -2680.59821     0.00000     0.00000     0.00000
  augment  1409.37456  1409.37456  1409.37456     0.00000     0.00000     0.00000
  Kinetic 10517.23999 10512.36662 10515.81388     0.65317     9.00873    -0.11468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.12038   -16.51492   -17.94548    -6.91928    -7.42771    -2.12357
  in kB      -9.32017   -11.73151   -12.74772    -4.91517    -5.27633    -1.50849
  external pressure =      -11.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      7.33 kB
  Total+kin.    10.799       5.505       5.673      -2.650      -6.951       0.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.72827886 eV

  energy  without entropy=    -1430.66427807  energy(sigma->0) =    -1430.70694527
 
 d Force =-0.3374723E+00[-0.461E+00,-0.214E+00]  d Energy =-0.3379363E+00 0.464E-03
 d Force =-0.1127231E+02[-0.132E+02,-0.931E+01]  d Ewald  =-0.1127324E+02 0.931E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.728279  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.329591 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5205: real time    0.6021
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36837.42 KBytes
  max/ min on nodes  :       4619.39       4585.64

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.7425: real time   16.0035


--------------------------------------- Iteration    330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0669
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7419: real time    3.7422
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8690: real time    3.8979

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3294484E+00  (-0.5806874E-02)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8021393 magnetization 

  free energy =  -0.143039882324E+04  energy without entropy=  -0.143032773266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0705
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6402: real time    3.6406
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8066

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8186292E-02  (-0.8968815E-02)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8011119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.2534  1.9378  1.9378  1.7018  1.7018  1.3079  1.3079  1.2290  1.1695  1.1695
  1.1042  0.8696  0.7672  0.7672  0.6140  0.6140  0.6550  0.6550  0.5089  0.5089
  0.1994  0.3202  0.3202  0.4180  0.4180  0.4882  0.4882  0.5000  0.3794  0.3794
  0.4283  0.4283  0.4312  0.3858  0.3417  0.3417  0.3076  0.3076  0.3092

  free energy =  -0.143040700953E+04  energy without entropy=  -0.143033623065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0668
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3405: real time    3.3408
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4774: real time    3.5015

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3631460E-03  (-0.5452872E-03)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8002980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.0079  1.9386  1.9386  1.8229  1.2750  1.2750  1.3177  1.2286  1.2286  0.9572
  0.9572  0.7323  0.7323  0.5837  0.5837  0.6702  0.6702  0.6385  0.4425  0.4425
  0.2043  0.3723  0.3723  0.4615  0.4478  0.4478  0.3919  0.3919  0.2941  0.2941
  0.3510  0.3510  0.3282  0.3442  0.3442

  free energy =  -0.143040737268E+04  energy without entropy=  -0.143033644663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    330(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2169: real time    2.2172
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2883: real time    2.3136

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3896079E-04  (-0.6562708E-04)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8002980 magnetization 

  free energy =  -0.143040741164E+04  energy without entropy=  -0.143033648741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.08394-16905.54027-17143.52434  -211.59511  -357.64456  -333.59255
  Hartree  2536.18551  2764.95548  2608.37573  -155.26194  -267.65146  -248.80321
  E(xc)   -3993.12091 -3996.60737 -3993.64753     2.89281     2.31393    -2.32840
  Local    2435.21689  1856.33038  2242.44251   356.40310   607.11746   581.59339
  n-local -2681.72394 -2681.72394 -2681.72394     0.00000     0.00000     0.00000
  augment  1409.26616  1409.26616  1409.26616     0.00000     0.00000     0.00000
  Kinetic 10518.73261 10513.69013 10517.51691     0.54756     8.35054     0.39550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.15910   -15.26091   -16.92597    -7.01358    -7.51409    -2.73526
  in kB      -8.63732   -10.84071   -12.02350    -4.98215    -5.33770    -1.94302
  external pressure =      -10.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      8.10 kB
  Total+kin.    11.432       6.583       6.271      -2.818      -6.891       0.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.40741164 eV

  energy  without entropy=    -1430.33648741  energy(sigma->0) =    -1430.38377023
 
 d Force =-0.3205212E+00[-0.444E+00,-0.197E+00]  d Energy =-0.3208672E+00 0.346E-03
 d Force =-0.1117231E+02[-0.131E+02,-0.921E+01]  d Ewald  =-0.1117320E+02 0.890E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.407412  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.008724 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5149: real time    0.5686
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36834.47 KBytes
  max/ min on nodes  :       4620.38       4583.67

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3504: real time   15.5878


--------------------------------------- Iteration    331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7713: real time    3.7717
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9015: real time    3.9340

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3092015E+00  (-0.5730407E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.8213374 magnetization 

  free energy =  -0.143009817116E+04  energy without entropy=  -0.143002155877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0724
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6547: real time    3.6550
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8237

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8343961E-02  (-0.9039765E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.8211927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  1.9963  1.9963  1.9927  1.9452  1.2897  1.2897  1.3067  1.2469  1.2469  1.1132
  1.0275  0.6279  0.6279  0.7662  0.7662  0.6892  0.6892  0.4777  0.4777  0.5715
  0.2137  0.2847  0.2847  0.4943  0.4943  0.3574  0.3574  0.4864  0.4023  0.4023
  0.4489  0.4489  0.2921  0.3424  0.3424  0.4151  0.3483

  free energy =  -0.143010651512E+04  energy without entropy=  -0.143003005703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0666
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.4767: real time    3.4770
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6082: real time    3.6393

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4042007E-03  (-0.5340799E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.8208974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  1.9972  1.9972  2.0034  1.9426  1.2953  1.2953  1.2540  1.2540  1.2964  1.2558
  0.8451  0.8451  0.7886  0.7886  0.6495  0.6495  0.6256  0.6256  0.4352  0.4352
  0.2151  0.2840  0.2840  0.4634  0.4634  0.5074  0.5074  0.3559  0.3559  0.4210
  0.4210  0.4674  0.4288  0.4288  0.3158  0.3158  0.3516  0.3516

  free energy =  -0.143010691933E+04  energy without entropy=  -0.143003039745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    331(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0710
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2034: real time    2.2036
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2683: real time    2.3031

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3475976E-04  (-0.6109581E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.8208974 magnetization 

  free energy =  -0.143010695409E+04  energy without entropy=  -0.143003040316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5656: real time    0.5659
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.67720-16897.44279-17160.04871  -206.89487  -354.71064  -344.35449
  Hartree  2553.47970  2771.09169  2596.04538  -152.80676  -267.97583  -252.78378
  E(xc)   -3993.37616 -3996.96852 -3993.93153     2.94562     2.35128    -2.21001
  Local    2399.68499  1843.75822  2272.22997   349.20374   605.09746   595.10966
  n-local -2682.92212 -2682.92212 -2682.92212     0.00000     0.00000     0.00000
  augment  1409.19819  1409.19819  1409.19819     0.00000     0.00000     0.00000
  Kinetic 10520.10186 10515.07727 10519.26488     0.41915     7.59277     0.91420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.14222   -13.83953   -15.79541    -7.13312    -7.64495    -3.32441
  in kB      -7.91496    -9.83103   -11.22040    -5.06707    -5.43066    -2.36152
  external pressure =       -9.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      8.95 kB
  Total+kin.    12.095       7.778       6.962      -3.016      -6.869      -0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.10695409 eV

  energy  without entropy=    -1430.03040316  energy(sigma->0) =    -1430.08143711
 
 d Force =-0.2999886E+00[-0.423E+00,-0.177E+00]  d Energy =-0.3004576E+00 0.469E-03
 d Force =-0.1097888E+02[-0.129E+02,-0.902E+01]  d Ewald  =-0.1097970E+02 0.822E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.106954  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.708267 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    0.5872
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36833.20 KBytes
  max/ min on nodes  :       4619.81       4583.25

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5469: real time   15.8020


--------------------------------------- Iteration    332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0689
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7660: real time    3.7664
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8961: real time    3.9251

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2852778E+00  (-0.5130250E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.8420949 magnetization 

  free energy =  -0.142982164155E+04  energy without entropy=  -0.142974041411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6673: real time    3.6676
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8311

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7486771E-02  (-0.8248324E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.8367344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.1000  1.8668  1.8668  1.4015  1.4015  1.3505  1.2518  1.2518  1.1241  1.1241
  0.7166  0.7166  0.7820  0.7820  0.5452  0.5452  0.6250  0.6250  0.5201  0.5201
  0.4110  0.4110  0.5021  0.5021  0.2831  0.2831  0.2741  0.2741  0.3641  0.3641
  0.3998  0.3998  0.3774  0.3774  0.3398

  free energy =  -0.142982912833E+04  energy without entropy=  -0.142974798973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0554
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4477: real time    3.4480
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5848: real time    3.5990

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3759871E-03  (-0.5089681E-03)
 number of electron     896.0000309 magnetization 
 augmentation part      199.8366199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.0345  1.9025  1.9025  1.4776  1.4776  1.4129  1.1781  1.1781  1.1948  1.1948
  0.8084  0.8084  0.7869  0.7869  0.5380  0.5380  0.6646  0.6646  0.4765  0.4765
  0.5127  0.4919  0.4919  0.3616  0.3616  0.2717  0.2717  0.2749  0.2749  0.4040
  0.4040  0.4012  0.4012  0.3732  0.3732  0.3416

  free energy =  -0.142982950431E+04  energy without entropy=  -0.142974860245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    332(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.1009
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2209: real time    2.2216
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2923: real time    2.3502

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3704648E-04  (-0.6053185E-04)
 number of electron     896.0000309 magnetization 
 augmentation part      199.8366199 magnetization 

  free energy =  -0.142982954136E+04  energy without entropy=  -0.142974865469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0638: real time    0.0872
    FORHAR:  cpu time    0.0415: real time    0.0427
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.50865-16890.35131-17176.60141  -201.68145  -351.62666  -354.68645
  Hartree  2570.60588  2776.54869  2583.66396  -150.21141  -268.62293  -256.58047
  E(xc)   -3993.62848 -3997.30386 -3994.19887     2.99434     2.39557    -2.09095
  Local    2363.47743  1832.65826  2301.91337   341.31978   603.35712   607.96889
  n-local -2684.14771 -2684.14771 -2684.14771     0.00000     0.00000     0.00000
  augment  1409.12288  1409.12288  1409.12288     0.00000     0.00000     0.00000
  Kinetic 10521.32814 10516.48538 10520.99502     0.29683     6.73358     1.41881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.38200   -12.61916   -14.88424    -7.28191    -7.76332    -3.97017
  in kB      -7.37494    -8.96412   -10.57314    -5.17277    -5.51474    -2.82025
  external pressure =       -8.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      9.64 kB
  Total+kin.    12.566       8.825       7.515      -3.243      -6.847      -0.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.82954136 eV

  energy  without entropy=    -1429.74865469  energy(sigma->0) =    -1429.80257914
 
 d Force =-0.2770451E+00[-0.400E+00,-0.154E+00]  d Energy =-0.2774127E+00 0.368E-03
 d Force =-0.1070660E+02[-0.127E+02,-0.875E+01]  d Ewald  =-0.1070731E+02 0.708E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1462


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0090

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.829541  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.430854 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5450: real time    0.6116
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36834.05 KBytes
  max/ min on nodes  :       4619.39       4583.11

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5530: real time   15.8927


--------------------------------------- Iteration    333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0743
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7316: real time    3.7320
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8625: real time    3.8962

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2608725E+00  (-0.5621506E-02)
 number of electron     896.0000282 magnetization 
 augmentation part      199.8526253 magnetization 

  free energy =  -0.142956863179E+04  energy without entropy=  -0.142948375202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0692
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6514: real time    3.6518
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8161

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7931959E-02  (-0.8688602E-02)
 number of electron     896.0000283 magnetization 
 augmentation part      199.8518096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.1398  1.8780  1.8780  1.4698  1.4698  1.4110  1.3888  1.3888  1.1174  1.1174
  0.8953  0.8953  0.5397  0.5397  0.7661  0.7661  0.7024  0.7024  0.5913  0.5913
  0.5018  0.5018  0.4326  0.4326  0.5191  0.2714  0.2714  0.3943  0.3943  0.3079
  0.3079  0.3121  0.3121  0.3987  0.3987  0.3888  0.3888  0.3854

  free energy =  -0.142957656375E+04  energy without entropy=  -0.142949179995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0697
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4372: real time    3.4376
       DOS:  cpu time    0.0019: real time    0.0716
    CHARGE:  cpu time    0.0563: real time    0.0844
    MIXING:  cpu time    0.0083: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    3.5759: real time    3.7117

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3852300E-03  (-0.5396529E-03)
 number of electron     896.0000283 magnetization 
 augmentation part      199.8507983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.1431  1.8771  1.8771  1.5153  1.5153  1.4083  1.4083  1.3108  1.3108  1.1193
  0.8915  0.8915  0.7682  0.7682  0.7510  0.7510  0.5460  0.5460  0.6116  0.6116
  0.4936  0.4936  0.5287  0.4810  0.4810  0.3932  0.3932  0.3506  0.3506  0.2722
  0.2722  0.4185  0.4185  0.3144  0.3144  0.3153  0.3153  0.3741  0.3741

  free energy =  -0.142957694898E+04  energy without entropy=  -0.142949212726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    333(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0702
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2779: real time    2.2781
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3404: real time    2.3764

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2591839E-04  (-0.6526697E-04)
 number of electron     896.0000283 magnetization 
 augmentation part      199.8507983 magnetization 

  free energy =  -0.142957697490E+04  energy without entropy=  -0.142949226358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.70978-16884.39911-17192.98259  -196.00375  -348.47239  -364.52122
  Hartree  2587.67000  2781.50229  2571.33869  -147.07803  -269.57562  -259.87547
  E(xc)   -3993.87283 -3997.60405 -3994.44866     3.04406     2.44054    -1.97254
  Local    2326.63989  1823.07020  2331.27091   332.40516   601.89873   619.84309
  n-local -2685.35527 -2685.35527 -2685.35527     0.00000     0.00000     0.00000
  augment  1409.03774  1409.03774  1409.03774     0.00000     0.00000     0.00000
  Kinetic 10522.43415 10517.82822 10522.69144     0.19485     5.81176     1.91220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.78758   -11.55147   -14.07923    -7.43771    -7.89697    -4.61394
  in kB      -6.95269    -8.20568   -10.00129    -5.28344    -5.60968    -3.27755
  external pressure =       -8.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.23 kB
  Total+kin.    12.908       9.754       8.013      -3.479      -6.846      -0.913


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.57697490 eV

  energy  without entropy=    -1429.49226358  energy(sigma->0) =    -1429.54873779
 
 d Force =-0.2524124E+00[-0.376E+00,-0.129E+00]  d Energy =-0.2525665E+00 0.154E-03
 d Force =-0.1036922E+02[-0.123E+02,-0.841E+01]  d Ewald  =-0.1036980E+02 0.577E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.576975  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.178287 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5194: real time    0.5769
    FEWALD:  cpu time    0.0087: real time    0.0097

 real space projection operators:
  total allocation   :      36833.62 KBytes
  max/ min on nodes  :       4617.56       4587.75

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5118: real time   15.8736


--------------------------------------- Iteration    334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0684
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7433: real time    3.7436
       DOS:  cpu time    0.0020: real time    1.5393
    CHARGE:  cpu time    0.0590: real time    0.0662
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8728: real time    5.4469

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2348313E+00  (-0.5320853E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8667375 magnetization 

  free energy =  -0.142934211764E+04  energy without entropy=  -0.142925374822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0859
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6337: real time    3.6340
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8077: real time    3.8146

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7517060E-02  (-0.8265207E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.8662611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.0693  2.0693  1.9700  1.9700  1.3272  1.3272  1.2313  1.2313  0.8842  0.8842
  0.8203  0.8203  0.7964  0.7964  0.4892  0.4892  0.6303  0.6303  0.4366  0.4366
  0.5174  0.5174  0.4549  0.4549  0.4616  0.4616  0.3554  0.3554  0.2976  0.2976
  0.3988  0.3988  0.2940  0.3006  0.3006  0.3469

  free energy =  -0.142934963470E+04  energy without entropy=  -0.142926126952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0707
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4495: real time    3.4498
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5805: real time    3.6158

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4009754E-03  (-0.5122794E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8659918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.0350  2.0350  2.0516  2.0516  1.3769  1.3769  1.2305  1.2305  1.0159  1.0159
  0.8265  0.8265  0.7741  0.7741  0.5166  0.5166  0.6783  0.6783  0.5623  0.5623
  0.4385  0.4385  0.2997  0.2997  0.3680  0.3680  0.4716  0.4716  0.2862  0.3046
  0.3046  0.3352  0.3826  0.3826  0.4124  0.4124  0.4568

  free energy =  -0.142935003568E+04  energy without entropy=  -0.142926168146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    334(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2349: real time    2.2352
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3078: real time    2.3329

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2711531E-04  (-0.6673387E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8659918 magnetization 

  free energy =  -0.142935006279E+04  energy without entropy=  -0.142926159248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.41950-16879.70613-17208.98536  -189.91804  -345.34071  -373.77741
  Hartree  2605.59465  2785.69167  2558.85071  -143.71730  -270.66262  -262.93558
  E(xc)   -3994.09136 -3997.84930 -3994.66867     3.08970     2.48444    -1.85627
  Local    2288.44260  1815.48198  2360.46384   322.79618   600.60426   630.91973
  n-local -2686.52591 -2686.52591 -2686.52591     0.00000     0.00000     0.00000
  augment  1408.97246  1408.97246  1408.97246     0.00000     0.00000     0.00000
  Kinetic 10523.41241 10519.00212 10524.30807     0.13618     4.83259     2.36508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.24613   -10.56459   -13.21635    -7.61327    -8.08204    -5.28446
  in kB      -6.56807    -7.50465    -9.38834    -5.40815    -5.74115    -3.75386
  external pressure =       -7.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.80 kB
  Total+kin.    13.201      10.615       8.576      -3.730      -6.896      -1.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.35006279 eV

  energy  without entropy=    -1429.26159248  energy(sigma->0) =    -1429.32057269
 
 d Force =-0.2268732E+00[-0.350E+00,-0.103E+00]  d Energy =-0.2269121E+00 0.389E-04
 d Force =-0.9980334E+01[-0.119E+02,-0.802E+01]  d Ewald  =-0.9980746E+01 0.412E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.350063  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.951375 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5328: real time    0.5987
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36841.64 KBytes
  max/ min on nodes  :       4616.30       4589.16

    ORTHCH:  cpu time    0.2598: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5304: real time   17.3162


--------------------------------------- Iteration    335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0708
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7348: real time    3.7350
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8634: real time    3.8940

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2105849E+00  (-0.5642199E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.8838229 magnetization 

  free energy =  -0.142913945078E+04  energy without entropy=  -0.142904686216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0731
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6724: real time    3.6727
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8042: real time    3.8413

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9039135E-02  (-0.9727704E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.8748742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.1032  2.1032  2.0758  2.0758  1.4207  1.4207  1.2826  1.2826  1.1113  1.1113
  0.8681  0.8681  0.7574  0.7574  0.7623  0.7623  0.5200  0.5200  0.5741  0.5741
  0.5407  0.5407  0.4385  0.4385  0.3142  0.3142  0.2652  0.3004  0.3004  0.4393
  0.4393  0.3663  0.3663  0.3196  0.4570  0.4146  0.4146  0.3815  0.3815

  free energy =  -0.142914848991E+04  energy without entropy=  -0.142905623667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0651
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3994: real time    3.3997
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5307: real time    3.5598

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4089159E-03  (-0.5878176E-03)
 number of electron     896.0000069 magnetization 
 augmentation part      199.8786287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1306  2.1306  2.0585  2.0585  1.3367  1.3367  1.3135  1.3135  0.9465  0.9465
  0.6094  0.6094  0.8144  0.6346  0.6346  0.6875  0.6875  0.3255  0.3255  0.4607
  0.4607  0.5314  0.5314  0.2570  0.4920  0.4555  0.4555  0.3303  0.3303  0.3601
  0.3601  0.3292  0.3413  0.3773  0.4532

  free energy =  -0.142914889883E+04  energy without entropy=  -0.142905663138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    335(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2779: real time    2.2781
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3415: real time    2.3765

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3440688E-04  (-0.7497760E-04)
 number of electron     896.0000069 magnetization 
 augmentation part      199.8786287 magnetization 

  free energy =  -0.142914893323E+04  energy without entropy=  -0.142905677229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.77819-16876.37529-17224.40102  -183.48941  -342.33562  -382.36172
  Hartree  2623.41356  2789.04396  2546.94397  -140.30683  -271.87437  -265.80620
  E(xc)   -3994.29428 -3998.04703 -3994.86302     3.12740     2.53051    -1.74654
  Local    2249.90385  1809.99734  2388.40783   312.69635   599.55349   641.18851
  n-local -2687.65659 -2687.65659 -2687.65659     0.00000     0.00000     0.00000
  augment  1408.89587  1408.89587  1408.89587     0.00000     0.00000     0.00000
  Kinetic 10524.31097 10520.01115 10525.78651     0.16098     3.81103     2.79442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.83628    -9.76207   -12.51792    -7.81151    -8.31496    -5.93154
  in kB      -6.27692    -6.93457    -8.89221    -5.54897    -5.90660    -4.21352
  external pressure =       -7.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.26 kB
  Total+kin.    13.386      11.330       9.051      -3.996      -6.994      -1.768


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.14893323 eV

  energy  without entropy=    -1429.05677229  energy(sigma->0) =    -1429.11821292
 
 d Force =-0.2010251E+00[-0.325E+00,-0.769E-01]  d Energy =-0.2011296E+00 0.105E-03
 d Force =-0.9556134E+01[-0.115E+02,-0.759E+01]  d Ewald  =-0.9556394E+01 0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.148933  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.750246 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5299: real time    0.6719
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4618.83       4593.38

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5014: real time   15.8643


--------------------------------------- Iteration    336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0692
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7768: real time    3.7771
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9077: real time    3.9361

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1833628E+00  (-0.4753207E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8916954 magnetization 

  free energy =  -0.142896553602E+04  energy without entropy=  -0.142886960593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6630: real time    3.6634
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8272

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8062856E-02  (-0.8812726E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8865308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.1425  2.1425  2.0353  2.0353  1.3895  1.3895  1.2856  1.2856  1.1813  1.1813
  0.6039  0.6039  0.7800  0.7343  0.7343  0.6441  0.6441  0.5896  0.4135  0.4135
  0.5546  0.5177  0.5177  0.4505  0.4505  0.3319  0.3319  0.4537  0.4537  0.2750
  0.3030  0.3030  0.3590  0.3590  0.3621  0.4004  0.4004

  free energy =  -0.142897359888E+04  energy without entropy=  -0.142887777708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0740
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4296: real time    3.4300
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5708: real time    3.5984

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3234245E-03  (-0.5790965E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8881584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1528  2.1528  2.0209  2.0209  1.3984  1.3984  1.2075  1.2075  1.2850  1.2650
  0.6436  0.6436  0.7905  0.7427  0.7427  0.6491  0.6491  0.5969  0.5969  0.4591
  0.4591  0.4996  0.4996  0.4825  0.4825  0.4290  0.4290  0.3435  0.3435  0.2820
  0.3010  0.3010  0.3653  0.3653  0.3609  0.3609  0.3630  0.4308

  free energy =  -0.142897392231E+04  energy without entropy=  -0.142887786493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    336(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0730
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3469: real time    2.3471
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4192: real time    2.4470

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1710654E-04  (-0.7767670E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8881584 magnetization 

  free energy =  -0.142897393941E+04  energy without entropy=  -0.142887795123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0649: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.93299-16874.49062-17239.02120  -176.78984  -339.56999  -390.17184
  Hartree  2640.81771  2792.01921  2535.19961  -136.46284  -273.34194  -268.20178
  E(xc)   -3994.48864 -3998.19659 -3995.04080     3.15704     2.57573    -1.64197
  Local    2211.37274  1806.11700  2415.32274   301.77351   598.99118   650.26429
  n-local -2688.67427 -2688.67427 -2688.67427     0.00000     0.00000     0.00000
  augment  1408.79091  1408.79091  1408.79091     0.00000     0.00000     0.00000
  Kinetic 10525.18043 10520.78904 10527.11736     0.29394     2.80261     3.18634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.56559    -9.27680   -11.93713    -8.02819    -8.54241    -6.56497
  in kB      -6.08464    -6.58985    -8.47964    -5.70289    -6.06817    -4.66348
  external pressure =       -7.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     11.58 kB
  Total+kin.    13.459      11.803       9.474      -4.272      -7.105      -2.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.97393941 eV

  energy  without entropy=    -1428.87795123  energy(sigma->0) =    -1428.94194335
 
 d Force =-0.1747349E+00[-0.299E+00,-0.507E-01]  d Energy =-0.1749938E+00 0.259E-03
 d Force =-0.9109064E+01[-0.111E+02,-0.713E+01]  d Ewald  =-0.9109169E+01 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.973939  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.575252 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5372: real time    0.6183
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4620.52       4593.94

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6563: real time   15.9364


--------------------------------------- Iteration    337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8117: real time    3.8121
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9431: real time    3.9704

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1577282E+00  (-0.4716926E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8983424 magnetization 

  free energy =  -0.142881619410E+04  energy without entropy=  -0.142871642612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0710
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6473: real time    3.6477
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7866: real time    3.8134

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8797522E-02  (-0.9530925E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8960239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.1039  2.0104  2.0104  1.8390  1.6274  1.6274  1.3444  1.1198  1.1198  1.0007
  0.8845  0.8845  0.6857  0.6857  0.6885  0.4937  0.4937  0.4480  0.4480  0.5752
  0.4944  0.4944  0.2528  0.2528  0.4539  0.4539  0.3100  0.3100  0.2996  0.3989
  0.3989  0.3644  0.3644  0.4246  0.4246

  free energy =  -0.142882499162E+04  energy without entropy=  -0.142872523236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0723
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4716: real time    3.4719
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6030: real time    3.6386

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3413993E-03  (-0.5898814E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8960154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.1308  2.0880  1.9532  1.8386  1.8386  1.4412  1.4412  1.0749  1.0749  0.9310
  0.9310  0.9689  0.7820  0.7820  0.5365  0.5365  0.6475  0.4794  0.4794  0.4770
  0.4770  0.2303  0.4523  0.4523  0.4958  0.4958  0.2651  0.3059  0.3059  0.3010
  0.3862  0.3862  0.3377  0.3927  0.4104  0.4104

  free energy =  -0.142882533302E+04  energy without entropy=  -0.142872552996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    337(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0703
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2620: real time    2.2622
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3266: real time    2.3606

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2108993E-04  (-0.7458357E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8960154 magnetization 

  free energy =  -0.142882535411E+04  energy without entropy=  -0.142872559091E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5736: real time    0.5739
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.03417-16874.11582-17252.64688  -169.89424  -337.16280  -397.09553
  Hartree  2658.25378  2794.45790  2523.66286  -132.52477  -275.31709  -270.09103
  E(xc)   -3994.65639 -3998.28691 -3995.18870     3.17723     2.61632    -1.54671
  Local    2172.65702  1804.14443  2441.02480   290.47672   599.27306   658.01529
  n-local -2689.59903 -2689.59903 -2689.59903     0.00000     0.00000     0.00000
  augment  1408.69420  1408.69420  1408.69420     0.00000     0.00000     0.00000
  Kinetic 10526.01306 10521.31952 10528.25590     0.54071     1.81598     3.56102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.30301    -9.01719   -11.42833    -8.22436    -8.77453    -7.15696
  in kB      -5.89811    -6.40543    -8.11821    -5.84224    -6.23306    -5.08400
  external pressure =       -6.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     11.83 kB
  Total+kin.    13.513      12.094       9.880      -4.529      -7.236      -2.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.82535411 eV

  energy  without entropy=    -1428.72559091  energy(sigma->0) =    -1428.79209971
 
 d Force =-0.1482333E+00[-0.273E+00,-0.237E-01]  d Energy =-0.1485853E+00 0.352E-03
 d Force =-0.8647998E+01[-0.106E+02,-0.665E+01]  d Ewald  =-0.8647920E+01-0.775E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.825354  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.426667 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5313: real time    0.5968
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4622.48       4592.53

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6444: real time   15.9093


--------------------------------------- Iteration    338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0650
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7856: real time    3.7859
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9165: real time    3.9418

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1328087E+00  (-0.5881626E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9068553 magnetization 

  free energy =  -0.142869252432E+04  energy without entropy=  -0.142858884143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0720
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6561: real time    3.6564
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8229

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9609705E-02  (-0.1035278E-01)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9031120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1260  2.0380  2.0927  1.8012  1.8012  1.4026  1.4026  1.3922  1.0600  1.0600
  0.8841  0.8841  0.8176  0.8176  0.5685  0.5685  0.6442  0.4751  0.4751  0.4778
  0.4778  0.2475  0.2475  0.4731  0.4731  0.5058  0.3151  0.3151  0.2947  0.4622
  0.4622  0.3376  0.3835  0.3835  0.4320  0.4320  0.3888  0.4258

  free energy =  -0.142870213403E+04  energy without entropy=  -0.142859888954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0712
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3923: real time    3.3926
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5321: real time    3.5590

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4097152E-03  (-0.6207530E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9039925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.1364  2.0968  2.0293  1.8066  1.8066  1.4168  1.4168  1.3225  1.0797  1.0797
  0.9098  0.9098  0.6695  0.6695  0.8092  0.8092  0.4911  0.4911  0.6238  0.2386
  0.2386  0.4762  0.4762  0.4495  0.4495  0.3124  0.3124  0.2956  0.5024  0.5024
  0.4617  0.4617  0.3614  0.3614  0.3888  0.3888  0.3755  0.4228  0.4228

  free energy =  -0.142870254374E+04  energy without entropy=  -0.142859938356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    338(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0727
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3326: real time    2.3328
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4082: real time    2.4329

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1848123E-04  (-0.7359968E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9039925 magnetization 

  free energy =  -0.142870256222E+04  energy without entropy=  -0.142859934541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17092.23389-16875.29143-17265.08909  -162.87858  -335.23633  -403.01782
  Hartree  2675.43275  2795.42802  2513.48314  -128.32239  -277.43132  -271.56346
  E(xc)   -3994.79231 -3998.31593 -3995.30314     3.17951     2.65230    -1.46377
  Local    2134.14282  1805.10591  2464.22630   278.65978   600.14662   664.40986
  n-local -2690.48061 -2690.48061 -2690.48061     0.00000     0.00000     0.00000
  augment  1408.61538  1408.61538  1408.61538     0.00000     0.00000     0.00000
  Kinetic 10526.86139 10521.69953 10529.19978     0.94467     0.88963     3.93536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.08595    -8.87061   -10.97971    -8.41700    -8.97909    -7.69983
  in kB      -5.74392    -6.30131    -7.79953    -5.97909    -6.37837    -5.46963
  external pressure =       -6.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     12.03 kB
  Total+kin.    13.521      12.282      10.279      -4.781      -7.365      -2.995


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.70256222 eV

  energy  without entropy=    -1428.59934541  energy(sigma->0) =    -1428.66815662
 
 d Force =-0.1223529E+00[-0.247E+00, 0.276E-02]  d Energy =-0.1227919E+00 0.439E-03
 d Force =-0.8182878E+01[-0.102E+02,-0.618E+01]  d Ewald  =-0.8182625E+01-0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.702562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.303875 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5322: real time    0.5863
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4620.09       4589.72

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6171: real time   15.8588


--------------------------------------- Iteration    339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0680
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7925: real time    3.7928
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9237: real time    3.9505

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1073991E+00  (-0.6211140E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.9137463 magnetization 

  free energy =  -0.142859514468E+04  energy without entropy=  -0.142848882218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0750
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6703: real time    3.6707
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8395

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8939066E-02  (-0.9695624E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.9060789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.1968  1.8964  1.8964  1.9461  1.9197  1.4088  1.1251  1.1251  1.1368  0.9122
  0.9122  0.6906  0.6906  0.7406  0.5749  0.5749  0.6156  0.6156  0.5308  0.5308
  0.4386  0.4386  0.2355  0.3934  0.3934  0.4610  0.2849  0.2951  0.3245  0.3245
  0.4107  0.4107  0.3746  0.3746  0.3935  0.3600

  free energy =  -0.142860408374E+04  energy without entropy=  -0.142849790621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1307
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3802: real time    3.3805
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5509: real time    3.6056

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3504650E-03  (-0.5972860E-03)
 number of electron     896.0000155 magnetization 
 augmentation part      199.9082725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.2246  1.9997  1.9997  1.9454  1.9454  1.3818  1.1623  1.1076  1.1076  0.9645
  0.9645  0.7414  0.7414  0.7397  0.7397  0.5869  0.5869  0.6044  0.4909  0.4909
  0.4177  0.4177  0.2443  0.3823  0.3823  0.4396  0.4396  0.4676  0.4676  0.3398
  0.3398  0.2996  0.2996  0.3122  0.3862  0.3862  0.3746

  free energy =  -0.142860443421E+04  energy without entropy=  -0.142849780865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    339(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0750
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.3089: real time    2.3091
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3820: real time    2.4103

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4203372E-04  (-0.7213759E-04)
 number of electron     896.0000155 magnetization 
 augmentation part      199.9082725 magnetization 

  free energy =  -0.142860447624E+04  energy without entropy=  -0.142849806845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5585: real time    0.5589
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.68752-16878.03053-17276.17816  -155.81718  -333.90870  -407.82235
  Hartree  2691.81117  2796.08204  2503.82025  -124.19866  -279.89317  -272.57195
  E(xc)   -3994.89895 -3998.28835 -3995.39434     3.16667     2.68363    -1.39077
  Local    2096.61619  1807.80386  2485.59799   266.76902   601.91027   669.36327
  n-local -2691.26287 -2691.26287 -2691.26287     0.00000     0.00000     0.00000
  augment  1408.56043  1408.56043  1408.56043     0.00000     0.00000     0.00000
  Kinetic 10527.68258 10521.90050 10529.93991     1.48154     0.04223     4.31452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.81045    -8.86640   -10.54827    -8.59861    -9.16574    -8.10727
  in kB      -5.54821    -6.29832    -7.49305    -6.10809    -6.51096    -5.75907
  external pressure =       -6.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.20 kB
  Total+kin.    13.557      12.344      10.705      -5.021      -7.498      -3.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.60447624 eV

  energy  without entropy=    -1428.49806845  energy(sigma->0) =    -1428.56900698
 
 d Force =-0.9760982E-01[-0.223E+00, 0.282E-01]  d Energy =-0.9808598E-01 0.476E-03
 d Force =-0.7718490E+01[-0.974E+01,-0.570E+01]  d Ewald  =-0.7718079E+01-0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.604476  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.205789 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5196: real time    0.5770
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4623.75       4591.55

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6001: real time   15.8773


--------------------------------------- Iteration    340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0587
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7836: real time    3.7839
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9106: real time    3.9328

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8370180E-01  (-0.5875531E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.9160222 magnetization 

  free energy =  -0.142852073241E+04  energy without entropy=  -0.142841126981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0611
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6837: real time    3.6841
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8234: real time    3.8407

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8713707E-02  (-0.9426995E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.9126792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.3784  1.9850  1.9850  1.9644  1.9644  1.2967  1.1993  1.1993  1.0679  1.0087
  1.0087  0.8519  0.8519  0.8515  0.8515  0.6436  0.6436  0.5065  0.5065  0.6134
  0.5015  0.5015  0.4342  0.4342  0.5108  0.4060  0.4060  0.4643  0.2502  0.2725
  0.2725  0.3193  0.3193  0.3646  0.3646  0.4017  0.4017  0.3730  0.3513

  free energy =  -0.142852944612E+04  energy without entropy=  -0.142841990207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0776
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3546: real time    3.3549
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5044: real time    3.5276

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3795591E-03  (-0.5252268E-03)
 number of electron     895.9999911 magnetization 
 augmentation part      199.9142014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.3581  2.0104  1.9946  1.9946  1.4892  1.4892  1.1504  0.9361  0.9361  0.8868
  0.8868  0.8333  0.8333  0.8631  0.7774  0.4800  0.4800  0.4653  0.4653  0.2179
  0.4982  0.4948  0.4948  0.3577  0.3577  0.3861  0.3861  0.4094  0.4094  0.2977
  0.3130  0.3268  0.4415  0.3789  0.3789

  free energy =  -0.142852982568E+04  energy without entropy=  -0.142842026610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    340(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0597
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3427: real time    2.3430
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4133: real time    2.4299

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5266719E-04  (-0.7066725E-04)
 number of electron     895.9999911 magnetization 
 augmentation part      199.9142014 magnetization 

  free energy =  -0.142852987835E+04  energy without entropy=  -0.142842039918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0649: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.55186-16882.32079-17285.76619  -148.77900  -333.28970  -411.39859
  Hartree  2708.05886  2796.57172  2494.50439  -119.99570  -282.65476  -273.20106
  E(xc)   -3994.96690 -3998.19465 -3995.45556     3.13847     2.71408    -1.33055
  Local    2059.59230  1812.12481  2505.20414   254.75125   604.64061   672.84540
  n-local -2691.93489 -2691.93489 -2691.93489     0.00000     0.00000     0.00000
  augment  1408.55695  1408.55695  1408.55695     0.00000     0.00000     0.00000
  Kinetic 10528.47825 10521.92555 10530.46661     2.12348    -0.73915     4.69403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.39877    -8.90279   -10.05603    -8.76150    -9.32892    -8.39078
  in kB      -5.25577    -6.32417    -7.14338    -6.22380    -6.62687    -5.96046
  external pressure =       -6.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.41 kB
  Total+kin.    13.679      12.349      11.212      -5.246      -7.632      -3.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.52987835 eV

  energy  without entropy=    -1428.42039918  energy(sigma->0) =    -1428.49338529
 
 d Force =-0.7435604E-01[-0.201E+00, 0.524E-01]  d Energy =-0.7459790E-01 0.242E-03
 d Force =-0.7258052E+01[-0.929E+01,-0.522E+01]  d Ewald  =-0.7257460E+01-0.592E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.529878  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.131191 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5257: real time    0.5862
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36880.88 KBytes
  max/ min on nodes  :       4623.19       4592.39

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6011: real time   15.8002


--------------------------------------- Iteration    341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0579
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7608: real time    3.7612
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9047: real time    3.9092

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6123577E-01  (-0.5666831E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.9210899 magnetization 

  free energy =  -0.142846858990E+04  energy without entropy=  -0.142835655696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0594
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.5935: real time    3.5938
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7314: real time    3.7477

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7797604E-02  (-0.8770674E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.9163967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.3305  2.0052  1.9807  1.9807  1.6164  1.6164  1.1437  1.1437  0.9460  0.9460
  0.9520  0.9520  0.8469  0.8469  0.7975  0.6565  0.5067  0.5067  0.5367  0.5367
  0.1982  0.4905  0.4905  0.3816  0.3816  0.5085  0.2888  0.3173  0.3173  0.3415
  0.3415  0.4203  0.4203  0.4364  0.3796  0.3796  0.3835

  free energy =  -0.142847638751E+04  energy without entropy=  -0.142836438433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4850: real time    3.4853
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6237: real time    3.6480

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3656295E-03  (-0.5627874E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.9165897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.3032  1.9922  1.9922  1.9366  1.6353  1.6353  1.1594  1.1594  0.9969  0.9969
  1.0030  1.0030  0.8290  0.8290  0.8061  0.5003  0.5003  0.5925  0.5925  0.5110
  0.5110  0.1888  0.5537  0.4939  0.4939  0.3870  0.3870  0.2765  0.4239  0.4239
  0.3156  0.3156  0.3463  0.3463  0.4350  0.3879  0.3879  0.3728

  free energy =  -0.142847675314E+04  energy without entropy=  -0.142836513519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    341(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0589
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4192: real time    2.4195
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4903: real time    2.5067

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.6736627E-05  (-0.8282766E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.9165897 magnetization 

  free energy =  -0.142847674640E+04  energy without entropy=  -0.142836500726E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5646: real time    0.5647
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17028.98438-16888.12102-17293.73022  -141.82824  -333.47393  -413.64597
  Hartree  2723.65952  2795.79939  2486.98575  -116.04512  -285.88529  -273.14413
  E(xc)   -3995.01480 -3998.06548 -3995.50164     3.09340     2.74138    -1.29256
  Local    2023.64289  1819.06065  2521.38773   243.07947   608.64333   674.38099
  n-local -2692.48051 -2692.48051 -2692.48051     0.00000     0.00000     0.00000
  augment  1408.52355  1408.52355  1408.52355     0.00000     0.00000     0.00000
  Kinetic 10529.15069 10521.85294 10530.72961     2.85267    -1.44064     5.10351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.13452    -9.06197    -9.71720    -8.84782    -9.41515    -8.59815
  in kB      -5.06807    -6.43724    -6.90270    -6.28512    -6.68813    -6.10777
  external pressure =       -6.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     12.52 kB
  Total+kin.    13.686      12.237      11.648      -5.417      -7.726      -3.715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.47674640 eV

  energy  without entropy=    -1428.36500726  energy(sigma->0) =    -1428.43950002
 
 d Force =-0.5306982E-01[-0.181E+00, 0.749E-01]  d Energy =-0.5313195E-01 0.621E-04
 d Force =-0.6803655E+01[-0.885E+01,-0.475E+01]  d Ewald  =-0.6802899E+01-0.756E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.476746  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.078059 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5176: real time    0.5744
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.17 KBytes
  max/ min on nodes  :       4618.55       4595.20

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6879: real time   15.8640


--------------------------------------- Iteration    342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0583
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7956: real time    3.7960
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9216: real time    3.9440

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4395620E-01  (-0.6144282E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.9219339 magnetization 

  free energy =  -0.142843279694E+04  energy without entropy=  -0.142831992382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6463: real time    3.6466
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7853: real time    3.8037

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9228230E-02  (-0.9984313E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.9180553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.3126  1.9815  1.9144  1.9144  1.6517  1.4069  1.4069  1.0877  0.9724  0.9724
  0.9206  0.7127  0.7127  0.7834  0.5693  0.5693  0.6858  0.6858  0.5352  0.5352
  0.1911  0.4866  0.4866  0.4046  0.4046  0.2825  0.2825  0.3469  0.3469  0.4220
  0.3941  0.3941  0.3747  0.3747  0.3535

  free energy =  -0.142844202517E+04  energy without entropy=  -0.142832906110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0571
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4280: real time    3.4283
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5636: real time    3.5788

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3803431E-03  (-0.6308816E-03)
 number of electron     895.9999708 magnetization 
 augmentation part      199.9168109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.3195  1.9679  1.9306  1.9306  1.6070  1.6070  1.2929  1.2929  1.0621  0.9432
  0.9432  0.8417  0.7193  0.7193  0.5693  0.5693  0.6826  0.6826  0.5369  0.5369
  0.1878  0.5103  0.5103  0.4353  0.4353  0.2849  0.2974  0.3634  0.3634  0.3625
  0.3625  0.4147  0.4147  0.3883  0.3883  0.3361

  free energy =  -0.142844240551E+04  energy without entropy=  -0.142832978507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    342(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0608
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3805: real time    2.3807
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4521: real time    2.4697

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2186824E-04  (-0.9081622E-04)
 number of electron     895.9999708 magnetization 
 augmentation part      199.9168109 magnetization 

  free energy =  -0.142844242738E+04  energy without entropy=  -0.142832978777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.14320-16895.36252-17299.97635  -135.02026  -334.53761  -414.47713
  Hartree  2737.94905  2794.23422  2479.41286  -112.05251  -289.37527  -272.56345
  E(xc)   -3995.04983 -3997.90946 -3995.55004     3.04014     2.76360    -1.27199
  Local    1989.42848  1827.89929  2535.71754   231.62486   613.71885   674.08579
  n-local -2692.92976 -2692.92976 -2692.92976     0.00000     0.00000     0.00000
  augment  1408.41466  1408.41466  1408.41466     0.00000     0.00000     0.00000
  Kinetic 10529.73979 10521.72993 10530.79190     3.58826    -2.09020     5.52178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.22228    -9.55512    -9.75065    -8.81950    -9.52063    -8.70500
  in kB      -5.13040    -6.78756    -6.92646    -6.26501    -6.76306    -6.18367
  external pressure =       -6.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     12.38 kB
  Total+kin.    13.435      11.858      11.855      -5.506      -7.847      -3.840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.44242738 eV

  energy  without entropy=    -1428.32978777  energy(sigma->0) =    -1428.40488085
 
 d Force =-0.3431335E-01[-0.164E+00, 0.951E-01]  d Energy =-0.3431902E-01 0.567E-05
 d Force =-0.6354508E+01[-0.842E+01,-0.429E+01]  d Ewald  =-0.6353558E+01-0.951E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.442427  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.043740 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5248: real time    0.5901
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4617.84       4593.66

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6663: real time   15.8716


--------------------------------------- Iteration    343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0590
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7469: real time    3.7471
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.8958

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2861973E-01  (-0.6698119E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9161737 magnetization 

  free energy =  -0.142841378578E+04  energy without entropy=  -0.142830227547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0591
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6239: real time    3.6243
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.7789

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9297721E-02  (-0.1021629E-01)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9149053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.3521  2.0235  2.0235  1.7926  1.7926  1.5723  1.3150  1.3150  1.0851  1.0097
  1.0097  0.8431  0.7284  0.7284  0.5747  0.5747  0.6935  0.6482  0.5654  0.5654
  0.5103  0.5103  0.1901  0.5018  0.5018  0.2497  0.4062  0.4062  0.4122  0.4122
  0.3073  0.3482  0.3482  0.4165  0.4165  0.3621  0.3967  0.3967

  free energy =  -0.142842308351E+04  energy without entropy=  -0.142831136824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0596
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4930: real time    3.4934
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6220: real time    3.6476

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3368821E-03  (-0.6510170E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9161514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.3505  2.0329  2.0329  1.7984  1.7984  1.5847  1.3187  1.3187  1.1348  0.9979
  0.9979  0.8619  0.7314  0.7314  0.5803  0.5803  0.6082  0.6082  0.6857  0.6769
  0.5618  0.5618  0.2155  0.4382  0.4382  0.2589  0.4885  0.4885  0.3807  0.3807
  0.4099  0.4099  0.3046  0.3532  0.3532  0.3485  0.4102  0.4102  0.4002

  free energy =  -0.142842342039E+04  energy without entropy=  -0.142831168218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    343(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0616
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3512: real time    2.3514
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4231: real time    2.4412

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2677779E-04  (-0.8481569E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9161514 magnetization 

  free energy =  -0.142842344717E+04  energy without entropy=  -0.142831184975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5648: real time    0.5649
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0424: real time    0.0426
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16990.18202-16903.94911-17304.44545  -128.40123  -336.53273  -413.82068
  Hartree  2752.60167  2791.87593  2473.72549  -108.28093  -293.24867  -271.53165
  E(xc)   -3995.03812 -3997.70269 -3995.57003     2.97424     2.79091    -1.26955
  Local    1955.85562  1838.82528  2546.54922   220.67763   620.12551   671.99601
  n-local -2693.24892 -2693.24892 -2693.24892     0.00000     0.00000     0.00000
  augment  1408.36708  1408.36708  1408.36708     0.00000     0.00000     0.00000
  Kinetic 10530.13794 10521.57880 10530.63473     4.28874    -2.71709     5.93778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.13824    -9.88513    -9.61937    -8.74155    -9.58207    -8.68809
  in kB      -5.07071    -7.02198    -6.83320    -6.20963    -6.80670    -6.17165
  external pressure =       -6.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     12.36 kB
  Total+kin.    13.300      11.567      12.212      -5.563      -7.948      -3.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.42344717 eV

  energy  without entropy=    -1428.31184975  energy(sigma->0) =    -1428.38624803
 
 d Force =-0.1885180E-01[-0.150E+00, 0.112E+00]  d Energy =-0.1898022E-01 0.128E-03
 d Force =-0.5906888E+01[-0.798E+01,-0.383E+01]  d Ewald  =-0.5905740E+01-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.423447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.024760 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5197: real time    0.5742
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4619.39       4590.84

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6193: real time   15.8160


--------------------------------------- Iteration    344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0571
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7453: real time    3.7457
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8722: real time    3.8932

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1527588E-01  (-0.4642427E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.9180987 magnetization 

  free energy =  -0.142840814450E+04  energy without entropy=  -0.142830023511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0590
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6814: real time    3.6817
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8134: real time    3.8346

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7423718E-02  (-0.8173041E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.9120158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.3477  2.0107  2.0107  1.9736  1.6368  1.6368  1.2360  1.2360  1.2342  1.0044
  1.0044  0.8241  0.5770  0.5770  0.7593  0.6686  0.6686  0.5809  0.5809  0.6095
  0.2593  0.2593  0.4276  0.4276  0.2794  0.3747  0.3747  0.3290  0.3290  0.4396
  0.4396  0.3892  0.3892  0.4067  0.4005  0.4005

  free energy =  -0.142841556822E+04  energy without entropy=  -0.142830734989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0605
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4799: real time    3.4802
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6179: real time    3.6350

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2684840E-03  (-0.5435414E-03)
 number of electron     896.0000110 magnetization 
 augmentation part      199.9125086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.3768  2.1830  1.9667  1.8684  1.6540  1.6540  1.3153  1.3153  1.0467  1.0467
  0.9261  0.7965  0.7965  0.8187  0.5914  0.5914  0.6705  0.6705  0.5483  0.5483
  0.4239  0.4239  0.2631  0.2631  0.2940  0.3039  0.3039  0.3731  0.3731  0.4627
  0.4465  0.4465  0.4189  0.4189  0.3865  0.3865  0.3769

  free energy =  -0.142841583671E+04  energy without entropy=  -0.142830785059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    344(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2542: real time    2.2544
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3253: real time    2.3440

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1482087E-04  (-0.7017135E-04)
 number of electron     896.0000110 magnetization 
 augmentation part      199.9125086 magnetization 

  free energy =  -0.142841585153E+04  energy without entropy=  -0.142830783137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0423: real time    0.0423
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16972.25184-16913.76140-17307.10753  -122.00783  -339.48186  -411.62669
  Hartree  2765.63319  2789.34290  2468.86642  -104.88584  -297.29068  -269.70570
  E(xc)   -3995.00452 -3997.47464 -3995.57760     2.89633     2.82594    -1.28160
  Local    1924.85481  1850.90290  2554.69904   210.46436   627.69873   667.68741
  n-local -2693.43071 -2693.43071 -2693.43071     0.00000     0.00000     0.00000
  augment  1408.30793  1408.30793  1408.30793     0.00000     0.00000     0.00000
  Kinetic 10530.39557 10521.45107 10530.20829     4.91048    -3.36188     6.32758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.12705   -10.29344    -9.66565    -8.62250    -9.60973    -8.59900
  in kB      -5.06276    -7.31203    -6.86607    -6.12507    -6.82635    -6.10837
  external pressure =       -6.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     12.26 kB
  Total+kin.    13.109      11.193      12.471      -5.593      -8.034      -3.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.41585153 eV

  energy  without entropy=    -1428.30783137  energy(sigma->0) =    -1428.37984481
 
 d Force =-0.7454775E-02[-0.141E+00, 0.126E+00]  d Energy =-0.7595639E-02 0.141E-03
 d Force =-0.5457136E+01[-0.754E+01,-0.337E+01]  d Ewald  =-0.5455803E+01-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.415852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.017164 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5317: real time    0.6157
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4619.11       4590.98

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5721: real time   15.8023


--------------------------------------- Iteration    345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0638
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6965: real time    3.6969
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8235: real time    3.8510

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.8280871E-02  (-0.4329092E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9114597 magnetization 

  free energy =  -0.142840755583E+04  energy without entropy=  -0.142830665591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0602
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6653: real time    3.6657
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8043: real time    3.8215

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7861263E-02  (-0.8533042E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9116010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.3302  2.1290  2.1290  1.8166  1.6608  1.6608  1.5457  1.0953  1.0953  1.1157
  1.0054  0.8600  0.8600  0.6655  0.6655  0.7440  0.6397  0.6397  0.6551  0.4961
  0.4961  0.4691  0.4691  0.2458  0.2851  0.2969  0.2969  0.3309  0.3309  0.4771
  0.4771  0.3784  0.3784  0.4032  0.4032  0.4276  0.4276  0.3747  0.3747

  free energy =  -0.142841541710E+04  energy without entropy=  -0.142831441356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0778
    SETDIJ:  cpu time    0.0254: real time    0.0276
     EDDAV:  cpu time    3.3635: real time    3.3639
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5118: real time    3.5392

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3213827E-03  (-0.4988427E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9108203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.2358  2.1915  2.0698  1.5977  1.4896  1.3849  1.3849  1.0712  1.0712  0.8590
  0.8590  0.8151  0.8151  0.6298  0.6298  0.4472  0.4472  0.6114  0.6114  0.5496
  0.5496  0.2173  0.3451  0.3451  0.4412  0.4412  0.4991  0.4991  0.2714  0.3957
  0.3957  0.3231  0.3609  0.3609  0.3656

  free energy =  -0.142841573848E+04  energy without entropy=  -0.142831497153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    345(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0702
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2568: real time    2.2571
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3360: real time    2.3553

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4477603E-04  (-0.6399969E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.9108203 magnetization 

  free energy =  -0.142841578326E+04  energy without entropy=  -0.142831503180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5595: real time    0.5596
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16955.50203-16924.65561-17307.96700  -115.87071  -343.37757  -407.86852
  Hartree  2777.47317  2785.92901  2465.71544  -101.86770  -301.77143  -267.42877
  E(xc)   -3994.93327 -3997.21415 -3995.56141     2.81122     2.86812    -1.31242
  Local    1896.25872  1864.79853  2559.37781   201.09994   636.67941   661.47103
  n-local -2693.54029 -2693.54029 -2693.54029     0.00000     0.00000     0.00000
  augment  1408.26761  1408.26761  1408.26761     0.00000     0.00000     0.00000
  Kinetic 10530.50440 10521.41377 10529.57908     5.42715    -4.01820     6.69699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.10316   -10.63259    -9.76024    -8.40009    -9.61967    -8.44168
  in kB      -5.04579    -7.55295    -6.93327    -5.96707    -6.83341    -5.99662
  external pressure =       -6.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     12.16 kB
  Total+kin.    12.927      10.844      12.718      -5.555      -8.113      -3.859


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.41578326 eV

  energy  without entropy=    -1428.31503180  energy(sigma->0) =    -1428.38219944
 
 d Force =-0.4516239E-05[-0.136E+00, 0.135E+00]  d Energy =-0.6827089E-04 0.638E-04
 d Force =-0.4997876E+01[-0.709E+01,-0.291E+01]  d Ewald  =-0.4996345E+01-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.415783  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.017096 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5281: real time    0.5905
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4618.69       4587.61

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4210: real time   15.6414


--------------------------------------- Iteration    346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0717
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7087: real time    3.7091
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8357: real time    3.8705

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4269702E-02  (-0.4353396E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.9091110 magnetization 

  free energy =  -0.142841146878E+04  energy without entropy=  -0.142832188511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0606
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6911: real time    3.6915
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8303: real time    3.8474

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7734313E-02  (-0.8381801E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.9037384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.3035  2.1317  2.0783  1.6388  1.4399  1.4399  1.3022  1.3022  0.9590  0.9590
  0.9322  0.9322  0.8430  0.6646  0.6646  0.5573  0.5573  0.6468  0.6468  0.4530
  0.4530  0.1879  0.5497  0.4441  0.4441  0.4770  0.4770  0.2733  0.2733  0.3497
  0.3497  0.3951  0.3951  0.3361  0.3933  0.3606  0.3606

  free energy =  -0.142841920309E+04  energy without entropy=  -0.142832977484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4116: real time    3.4120
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5496: real time    3.5683

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3445636E-03  (-0.4778251E-03)
 number of electron     896.0000092 magnetization 
 augmentation part      199.9053434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.3419  2.0856  2.0856  1.6463  1.4615  1.4615  1.3030  1.3030  0.9985  0.9985
  0.9705  0.9705  0.8562  0.6936  0.6936  0.7014  0.7014  0.5656  0.5656  0.1674
  0.4628  0.4628  0.3892  0.3892  0.5282  0.2564  0.4806  0.4806  0.3183  0.3183
  0.4309  0.4309  0.3658  0.3658  0.4495  0.3386  0.3849  0.3849

  free energy =  -0.142841954765E+04  energy without entropy=  -0.142833001821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    346(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0706
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1256: real time    2.1262
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1877: real time    2.2251

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2781355E-04  (-0.5344010E-04)
 number of electron     896.0000092 magnetization 
 augmentation part      199.9053434 magnetization 

  free energy =  -0.142841957547E+04  energy without entropy=  -0.142833015631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0086: real time    0.0086
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16940.07499-16936.47021-17307.05781  -110.01294  -348.18130  -402.54331
  Hartree  2788.75100  2782.05904  2463.40143   -99.15544  -306.48901  -264.38236
  E(xc)   -3994.83849 -3996.93707 -3995.53196     2.72037     2.91886    -1.35807
  Local    1869.47498  1879.84944  2561.40913   192.55176   646.81558   653.00936
  n-local -2693.53561 -2693.53561 -2693.53561     0.00000     0.00000     0.00000
  augment  1408.22751  1408.22751  1408.22751     0.00000     0.00000     0.00000
  Kinetic 10530.45756 10521.45100 10528.71595     5.81156    -4.68513     7.00240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.16951   -10.98737   -10.00283    -8.08469    -9.62100    -8.27198
  in kB      -5.09292    -7.80497    -7.10559    -5.74303    -6.83436    -5.87607
  external pressure =       -6.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     12.01 kB
  Total+kin.    12.682      10.464      12.876      -5.456      -8.188      -3.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.41957547 eV

  energy  without entropy=    -1428.33015631  energy(sigma->0) =    -1428.38976908
 
 d Force = 0.3962478E-02[-0.134E+00, 0.142E+00]  d Energy = 0.3792212E-02 0.170E-03
 d Force =-0.4523783E+01[-0.662E+01,-0.242E+01]  d Ewald  =-0.4522058E+01-0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1228


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.419575  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.020888 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5192: real time    0.6477
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4620.23       4586.48

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3393: real time   15.6627


--------------------------------------- Iteration    347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6948: real time    3.6952
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8216: real time    3.8466

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5416122E-02  (-0.5648684E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9029451 magnetization 

  free energy =  -0.142841413153E+04  energy without entropy=  -0.142834016220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0596
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6360: real time    3.6363
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7735: real time    3.7908

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9326364E-02  (-0.9953179E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9021361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.1509  2.1509  1.9244  1.6523  1.5910  1.1957  1.1957  1.0992  0.9782  0.9782
  0.8726  0.8726  0.8238  0.6618  0.6618  0.6399  0.6399  0.4487  0.4487  0.1864
  0.5816  0.3744  0.3744  0.5048  0.5048  0.2470  0.4469  0.4469  0.3533  0.3533
  0.3081  0.3760  0.3760  0.3982  0.3982

  free energy =  -0.142842345790E+04  energy without entropy=  -0.142834937106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0609
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4036: real time    3.4040
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5417: real time    3.5598

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4493417E-03  (-0.5898644E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9008698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.1306  2.1306  1.9907  1.6364  1.5986  1.2086  1.2086  1.1047  0.9652  0.9652
  0.9401  0.9401  0.8281  0.7181  0.7181  0.6293  0.6293  0.4520  0.4520  0.2000
  0.3873  0.3873  0.5380  0.5380  0.5115  0.5115  0.2551  0.3479  0.3479  0.3932
  0.3932  0.3306  0.4133  0.3746  0.3808  0.3808

  free energy =  -0.142842390724E+04  energy without entropy=  -0.142834978129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    347(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0625
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2996: real time    2.2999
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3706: real time    2.3899

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5867812E-04  (-0.7055427E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9008698 magnetization 

  free energy =  -0.142842396592E+04  energy without entropy=  -0.142834975874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5643: real time    0.5647
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16926.10327-16949.02785-17304.44650  -104.45343  -353.82235  -395.67494
  Hartree  2798.39216  2777.87110  2461.96195   -96.72824  -311.33164  -260.92557
  E(xc)   -3994.71404 -3996.64728 -3995.48194     2.62639     2.97908    -1.41520
  Local    1845.73257  1895.76205  2560.81242   184.82055   657.88634   642.73775
  n-local -2693.43309 -2693.43309 -2693.43309     0.00000     0.00000     0.00000
  augment  1408.19989  1408.19989  1408.19989     0.00000     0.00000     0.00000
  Kinetic 10530.26822 10521.63903 10527.64651     6.05572    -5.34300     7.23586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.28906   -11.26762   -10.37224    -7.67901    -9.63157    -8.04210
  in kB      -5.17784    -8.00405    -7.36801    -5.45485    -6.84186    -5.71277
  external pressure =       -6.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     11.83 kB
  Total+kin.    12.404      10.122      12.951      -5.299      -8.267      -3.754


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.42396592 eV

  energy  without entropy=    -1428.34975874  energy(sigma->0) =    -1428.39923019
 
 d Force = 0.4480290E-02[-0.135E+00, 0.144E+00]  d Energy = 0.4390449E-02 0.898E-04
 d Force =-0.4027515E+01[-0.614E+01,-0.192E+01]  d Ewald  =-0.4025628E+01-0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.423966  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.025278 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5237: real time    0.5777
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4619.39       4589.30

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4428: real time   15.6456


--------------------------------------- Iteration    348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0571
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7017: real time    3.7021
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8276: real time    3.8483

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7589269E-02  (-0.5872256E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.8979487 magnetization 

  free energy =  -0.142841631797E+04  energy without entropy=  -0.142836045261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6425: real time    3.6430
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.7992

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9112364E-02  (-0.9791243E-02)
 number of electron     895.9999788 magnetization 
 augmentation part      199.8971816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.1507  2.1507  1.9859  1.6776  1.6041  1.2398  1.2398  1.1083  1.0497  1.0497
  0.9407  0.9407  0.7822  0.7822  0.8311  0.6259  0.6259  0.1461  0.5743  0.5743
  0.4542  0.4542  0.2470  0.3661  0.3661  0.5758  0.5107  0.5107  0.3517  0.3517
  0.4635  0.4635  0.3207  0.3752  0.3752  0.3879  0.3879  0.4093

  free energy =  -0.142842543033E+04  energy without entropy=  -0.142836933144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.1566
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3596: real time    3.3599
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5146: real time    3.6115

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4137480E-03  (-0.5730576E-03)
 number of electron     895.9999788 magnetization 
 augmentation part      199.8967744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1314  2.1314  2.0069  1.7406  1.4894  1.2533  1.2533  1.1672  1.1672  1.1079
  0.9075  0.9075  0.8334  0.7774  0.7774  0.6696  0.6696  0.6780  0.6780  0.1414
  0.4565  0.4565  0.5746  0.3570  0.3570  0.4935  0.4935  0.2447  0.4012  0.4012
  0.3520  0.3520  0.4302  0.4302  0.3655  0.3655  0.4041  0.3749  0.3167

  free energy =  -0.142842584408E+04  energy without entropy=  -0.142837011738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    348(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0576
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3349: real time    2.3352
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3965: real time    2.4206

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4534506E-04  (-0.6931597E-04)
 number of electron     895.9999788 magnetization 
 augmentation part      199.8967744 magnetization 

  free energy =  -0.142842588943E+04  energy without entropy=  -0.142837004397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5697: real time    0.5701
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16913.70743-16962.14269-17300.22618   -99.20786  -360.19791  -387.31485
  Hartree  2807.07885  2772.79110  2462.11470   -94.76636  -316.23864  -256.88436
  E(xc)   -3994.56469 -3996.35035 -3995.40539     2.52105     3.04536    -1.48282
  Local    1824.55663  1913.01358  2557.10013   178.05450   669.71822   630.48052
  n-local -2693.26037 -2693.26037 -2693.26037     0.00000     0.00000     0.00000
  augment  1408.20751  1408.20751  1408.20751     0.00000     0.00000     0.00000
  Kinetic 10529.96340 10521.96770 10526.34115     6.16746    -5.96546     7.37255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.35758   -11.40500   -10.75993    -7.23120    -9.63843    -7.82897
  in kB      -5.22651    -8.10164    -7.64340    -5.13674    -6.84673    -5.56137
  external pressure =       -6.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     11.69 kB
  Total+kin.    12.169       9.872      13.014      -5.120      -8.336      -3.703


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.42588943 eV

  energy  without entropy=    -1428.37004397  energy(sigma->0) =    -1428.40727427
 
 d Force = 0.2015795E-02[-0.139E+00, 0.143E+00]  d Energy = 0.1923510E-02 0.923E-04
 d Force =-0.3503179E+01[-0.562E+01,-0.139E+01]  d Ewald  =-0.3501157E+01-0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.425889  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.027202 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5280: real time    0.5816
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4615.17       4592.81

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4689: real time   15.7449


--------------------------------------- Iteration    349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7565: real time    3.7569
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0601
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8823: real time    3.9064

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1400323E-01  (-0.6216254E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8945482 magnetization 

  free energy =  -0.142841184085E+04  energy without entropy=  -0.142837543901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6800: real time    3.6803
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8164: real time    3.8464

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1067525E-01  (-0.1132908E-01)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8904267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.1307  2.1307  1.9171  1.4107  1.4107  1.3339  1.1664  1.1664  1.0542  0.8950
  0.8950  0.8201  0.8201  0.7099  0.7099  0.6592  0.6592  0.1707  0.4735  0.4735
  0.6093  0.3287  0.3287  0.4524  0.4524  0.2853  0.4579  0.4579  0.3715  0.3715
  0.3812  0.3812  0.4425  0.3298  0.4074  0.3750

  free energy =  -0.142842251609E+04  energy without entropy=  -0.142838640170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0618
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3571: real time    3.3574
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4857: real time    3.5133

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4767773E-03  (-0.6210366E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8903248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.1851  2.1071  1.9235  1.4087  1.4087  1.2962  1.1734  1.1734  1.1339  0.9752
  0.9752  0.8345  0.8345  0.7247  0.7247  0.6597  0.6597  0.1739  0.4830  0.4830
  0.3358  0.3358  0.2492  0.5266  0.5266  0.4618  0.4618  0.3654  0.3654  0.4133
  0.4133  0.4609  0.3546  0.4221  0.4221  0.3809  0.3809

  free energy =  -0.142842299287E+04  energy without entropy=  -0.142838657835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    349(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3262: real time    2.3264
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3995: real time    2.4159

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4143470E-04  (-0.7406640E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8903248 magnetization 

  free energy =  -0.142842303430E+04  energy without entropy=  -0.142838675435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16902.98964-16975.62722-17294.51631   -94.29256  -367.17669  -377.54047
  Hartree  2814.27509  2767.74076  2463.14363   -93.22391  -321.09981  -252.19983
  E(xc)   -3994.40672 -3996.06917 -3995.31912     2.40971     3.12179    -1.56164
  Local    1806.52156  1930.40022  2550.98117   172.23464   682.04316   616.27563
  n-local -2692.98939 -2692.98939 -2692.98939     0.00000     0.00000     0.00000
  augment  1408.19957  1408.19957  1408.19957     0.00000     0.00000     0.00000
  Kinetic 10529.49216 10522.43920 10524.82624     6.14290    -6.54210     7.42159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.52885   -11.53752   -11.30569    -6.72922    -9.65365    -7.60472
  in kB      -5.34818    -8.19578    -8.03109    -4.78015    -6.85755    -5.40208
  external pressure =       -7.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     11.48 kB
  Total+kin.    11.870       9.622      12.957      -4.911      -8.399      -3.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.42303430 eV

  energy  without entropy=    -1428.38675435  energy(sigma->0) =    -1428.41094099
 
 d Force =-0.3040749E-02[-0.146E+00, 0.140E+00]  d Energy =-0.2855122E-02-0.186E-03
 d Force =-0.2945111E+01[-0.507E+01,-0.823E+00]  d Ewald  =-0.2942976E+01-0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.423034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.024347 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5188: real time    0.5777
    FEWALD:  cpu time    0.0089: real time    0.0089

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4616.86       4592.67

    ORTHCH:  cpu time    0.2567: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5283: real time   15.7438


--------------------------------------- Iteration    350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0567
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7248: real time    3.7250
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8533: real time    3.8716

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1966823E-01  (-0.5178161E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.8841086 magnetization 

  free energy =  -0.142840332464E+04  energy without entropy=  -0.142838611978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0713
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6472: real time    3.6475
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7867: real time    3.8137

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9528689E-02  (-0.1020160E-01)
 number of electron     895.9999999 magnetization 
 augmentation part      199.8837522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1510  2.1510  1.9066  1.5046  1.5046  1.2416  1.2416  1.1860  1.1860  1.0481
  1.0481  0.8665  0.8665  0.7694  0.7694  0.6827  0.6827  0.6453  0.6453  0.1718
  0.4837  0.4837  0.3299  0.3299  0.5495  0.4606  0.4606  0.3622  0.3622  0.2864
  0.3878  0.3878  0.4583  0.3796  0.3796  0.3617  0.3617  0.4151  0.4151

  free energy =  -0.142841285333E+04  energy without entropy=  -0.142839537887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4230: real time    3.4234
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5605: real time    3.5791

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3841992E-03  (-0.5853677E-03)
 number of electron     895.9999999 magnetization 
 augmentation part      199.8841560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.0880  2.0880  1.6106  1.6106  1.4537  1.2282  1.2282  1.1167  1.1167  1.0482
  1.0482  0.8983  0.8983  0.6272  0.6272  0.5875  0.5875  0.5477  0.5477  0.4724
  0.4724  0.2864  0.2864  0.3738  0.3738  0.2624  0.2624  0.3813  0.3813  0.3380
  0.3941  0.3941  0.4348  0.4348  0.4199

  free energy =  -0.142841323753E+04  energy without entropy=  -0.142839566575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    350(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0608
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3825: real time    2.3828
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4501: real time    2.4707

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4523066E-04  (-0.7595789E-04)
 number of electron     895.9999999 magnetization 
 augmentation part      199.8841560 magnetization 

  free energy =  -0.142841328276E+04  energy without entropy=  -0.142839568490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0575
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5538: real time    0.5540
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16894.03292-16989.29436-17287.46048   -89.72226  -374.60114  -366.45585
  Hartree  2820.33062  2762.16552  2465.65151   -92.12421  -326.01932  -247.19864
  E(xc)   -3994.23194 -3995.79266 -3995.21985     2.29422     3.20011    -1.64369
  Local    1791.39731  1948.42693  2542.03742   167.39268   694.77732   600.58376
  n-local -2692.62033 -2692.62033 -2692.62033     0.00000     0.00000     0.00000
  augment  1408.20028  1408.20028  1408.20028     0.00000     0.00000     0.00000
  Kinetic 10528.84676 10523.02533 10523.17097     5.99414    -7.02682     7.34615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.74170   -11.52077   -11.87195    -6.16543    -9.66985    -7.36826
  in kB      -5.49938    -8.18387    -8.43334    -4.37966    -6.86906    -5.23411
  external pressure =       -7.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     11.30 kB
  Total+kin.    11.554       9.480      12.870      -4.667      -8.446      -3.599


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.41328276 eV

  energy  without entropy=    -1428.39568490  energy(sigma->0) =    -1428.40741681
 
 d Force =-0.9834264E-02[-0.154E+00, 0.134E+00]  d Energy =-0.9751547E-02-0.827E-04
 d Force =-0.2347417E+01[-0.448E+01,-0.220E+00]  d Ewald  =-0.2345207E+01-0.221E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.413283  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.014595 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5244: real time    0.5829
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4616.58       4594.36

    ORTHCH:  cpu time    0.2624: real time    0.2624
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5873: real time   15.7966


--------------------------------------- Iteration    351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0595
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7337: real time    3.7340
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8614: real time    3.8845

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2821622E-01  (-0.6139466E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.8796137 magnetization 

  free energy =  -0.142838502130E+04  energy without entropy=  -0.142838308333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0620
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6743: real time    3.6747
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8309

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1047236E-01  (-0.1107147E-01)
 number of electron     896.0000012 magnetization 
 augmentation part      199.8751163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1220  2.0445  1.7278  1.7278  1.3817  1.2885  1.2885  1.1476  1.1476  1.0642
  1.0642  0.8723  0.8723  0.6883  0.6883  0.6271  0.6271  0.5347  0.5347  0.5645
  0.5645  0.2900  0.2900  0.4388  0.4388  0.3636  0.3636  0.2957  0.2957  0.2642
  0.3626  0.3626  0.3401  0.4187  0.4187  0.4353  0.4353

  free energy =  -0.142839549367E+04  energy without entropy=  -0.142839356719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4076: real time    3.4080
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5440: real time    3.5618

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4709732E-03  (-0.6347798E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.8752068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.1079  2.0477  1.7740  1.7740  1.3512  1.3085  1.3085  1.1557  1.1557  1.0688
  1.0688  0.8683  0.8683  0.7414  0.7414  0.6164  0.6164  0.5290  0.5290  0.5504
  0.5504  0.4455  0.4455  0.2947  0.2947  0.4922  0.4922  0.3671  0.3671  0.2894
  0.2894  0.2721  0.3318  0.3637  0.3637  0.4141  0.4141  0.3990

  free energy =  -0.142839596464E+04  energy without entropy=  -0.142839421475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    351(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0620
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3429: real time    2.3432
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4056: real time    2.4321

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4987192E-04  (-0.7529688E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.8752068 magnetization 

  free energy =  -0.142839601451E+04  energy without entropy=  -0.142839417312E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16886.89708-17002.96723-17279.21955   -85.51326  -382.29369  -354.18983
  Hartree  2824.75734  2756.31277  2468.96909   -91.26522  -330.57773  -241.76715
  E(xc)   -3994.05019 -3995.53610 -3995.10955     2.17242     3.28290    -1.72876
  Local    1779.67087  1966.55516  2530.99491   163.30358   707.30105   583.41293
  n-local -2692.16191 -2692.16191 -2692.16191     0.00000     0.00000     0.00000
  augment  1408.18397  1408.18397  1408.18397     0.00000     0.00000     0.00000
  Kinetic 10528.05149 10523.76502 10521.40897     5.73443    -7.42714     7.15957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.07699   -11.47980   -12.56555    -5.56806    -9.71460    -7.11325
  in kB      -5.73755    -8.15477    -8.92604    -3.95532    -6.90085    -5.05296
  external pressure =       -7.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     11.07 kB
  Total+kin.    11.164       9.365      12.668      -4.407      -8.490      -3.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.39601451 eV

  energy  without entropy=    -1428.39417312  energy(sigma->0) =    -1428.39540072
 
 d Force =-0.1722586E-01[-0.162E+00, 0.128E+00]  d Energy =-0.1726824E-01 0.424E-04
 d Force =-0.1706135E+01[-0.384E+01, 0.427E+00]  d Ewald  =-0.1703885E+01-0.225E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.396015  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.997327 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5189: real time    0.5727
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4616.02       4595.91

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5591: real time   15.7789


--------------------------------------- Iteration    352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0577
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7545: real time    3.7548
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8817: real time    3.9026

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3396916E-01  (-0.5350628E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8687619 magnetization 

  free energy =  -0.142836199548E+04  energy without entropy=  -0.142837162223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0597
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6426: real time    3.6430
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.7976

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9882163E-02  (-0.1048715E-01)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8699348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  2.1354  1.8509  1.8509  1.6177  1.6177  1.0562  1.0562  1.1270  1.1270  1.0339
  0.7860  0.7860  0.7915  0.5509  0.5509  0.6657  0.6657  0.4632  0.4632  0.2320
  0.2320  0.5754  0.4038  0.4038  0.3122  0.3122  0.3801  0.3801  0.4598  0.4598
  0.3223  0.3560  0.4055  0.4055  0.3918

  free energy =  -0.142837187765E+04  energy without entropy=  -0.142838169584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0592
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4835: real time    3.4838
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6197: real time    3.6372

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4522451E-03  (-0.5739259E-03)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8694745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7436
  2.1579  1.8680  1.8680  1.6098  1.6098  1.0926  1.0926  1.1730  1.0458  1.0458
  0.8011  0.8011  0.8154  0.5431  0.5431  0.6152  0.6082  0.6082  0.5483  0.5483
  0.2409  0.2409  0.4368  0.4368  0.3538  0.3538  0.3933  0.3933  0.2708  0.2708
  0.3955  0.3955  0.4451  0.3559  0.3951  0.3951

  free energy =  -0.142837232989E+04  energy without entropy=  -0.142838195593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    352(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0613
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2743: real time    2.2745
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3368: real time    2.3637

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4346753E-04  (-0.6390874E-04)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8694745 magnetization 

  free energy =  -0.142837237336E+04  energy without entropy=  -0.142838214902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5648: real time    0.5651
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16881.61606-17016.48112-17269.96980   -81.68105  -390.05785  -340.89418
  Hartree  2828.06542  2750.02655  2473.18354   -90.74514  -334.85944  -236.06588
  E(xc)   -3993.85170 -3995.28536 -3994.97938     2.04539     3.36424    -1.81605
  Local    1770.88221  1984.88058  2517.96139   160.04813   719.48913   565.06364
  n-local -2691.65845 -2691.65845 -2691.65845     0.00000     0.00000     0.00000
  augment  1408.19160  1408.19160  1408.19160     0.00000     0.00000     0.00000
  Kinetic 10527.09554 10524.63587 10519.63260     5.38068    -7.71699     6.86133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.52290   -11.32179   -13.26998    -4.95200    -9.78091    -6.85113
  in kB      -6.05431    -8.04253    -9.42644    -3.51769    -6.94795    -4.86675
  external pressure =       -7.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.83 kB
  Total+kin.    10.711       9.348      12.427      -4.142      -8.524      -3.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.37237336 eV

  energy  without entropy=    -1428.38214902  energy(sigma->0) =    -1428.37563191
 
 d Force =-0.2330859E-01[-0.168E+00, 0.121E+00]  d Energy =-0.2364116E-01 0.333E-03
 d Force =-0.1019079E+01[-0.316E+01, 0.112E+01]  d Ewald  =-0.1016841E+01-0.224E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.372373  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.973686 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5205: real time    0.5801
    FEWALD:  cpu time    0.0076: real time    0.0080

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4617.84       4597.03

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5540: real time   15.7668


--------------------------------------- Iteration    353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0582
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7579: real time    3.7582
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9067

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3710645E-01  (-0.5911403E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8651803 magnetization 

  free energy =  -0.142833522344E+04  energy without entropy=  -0.142835173763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0628
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6348: real time    3.6351
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7644: real time    3.7926

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1014167E-01  (-0.1072219E-01)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8635687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7452
  2.1658  1.8345  1.8345  1.6564  1.6564  1.2210  1.1045  1.1045  1.0246  1.0246
  0.9257  0.9257  0.8866  0.6522  0.6522  0.6838  0.6838  0.5587  0.5587  0.4671
  0.4671  0.2365  0.2365  0.2729  0.2729  0.2619  0.3857  0.3857  0.4101  0.4101
  0.5389  0.3799  0.3799  0.4253  0.4253  0.4362  0.3767  0.3963

  free energy =  -0.142834536512E+04  energy without entropy=  -0.142836187086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0620
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4289: real time    3.4292
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0087: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5680: real time    3.5874

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4782544E-03  (-0.5699010E-03)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8636382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  2.1635  1.8312  1.8312  1.6742  1.6742  1.3374  1.0994  1.0994  1.0081  1.0081
  0.9780  0.9780  0.8792  0.7000  0.7000  0.6875  0.6875  0.4953  0.4953  0.5608
  0.5608  0.5429  0.4348  0.4348  0.2133  0.2710  0.2710  0.3850  0.3850  0.2615
  0.4272  0.4272  0.3128  0.3128  0.3720  0.3720  0.4221  0.4221  0.3995

  free energy =  -0.142834584337E+04  energy without entropy=  -0.142836209028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    353(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3022: real time    2.3024
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3731: real time    2.3920

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5379113E-04  (-0.6608546E-04)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8636382 magnetization 

  free energy =  -0.142834589716E+04  energy without entropy=  -0.142836216897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0379
    FORNL :  cpu time    0.5638: real time    0.5639
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16878.19626-17029.68935-17259.90002   -78.24099  -397.68887  -326.74044
  Hartree  2829.90894  2743.83313  2478.20041   -90.52856  -338.90227  -230.04320
  E(xc)   -3993.63997 -3995.05061 -3994.83459     1.91695     3.44219    -1.89966
  Local    1765.47996  2002.79034  2503.27075   157.58395   731.18622   545.67739
  n-local -2691.08269 -2691.08269 -2691.08269     0.00000     0.00000     0.00000
  augment  1408.21939  1408.21939  1408.21939     0.00000     0.00000     0.00000
  Kinetic 10525.93065 10525.59611 10517.85712     4.94561    -7.90409     6.45167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.01145   -11.01515   -13.90110    -4.32303    -9.86683    -6.55424
  in kB      -6.40136    -7.82470    -9.87476    -3.07090    -7.00898    -4.65586
  external pressure =       -8.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.64 kB
  Total+kin.    10.246       9.458      12.202      -3.874      -8.544      -3.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.34589716 eV

  energy  without entropy=    -1428.36216897  energy(sigma->0) =    -1428.35132110
 
 d Force =-0.2604807E-01[-0.170E+00, 0.118E+00]  d Energy =-0.2647620E-01 0.428E-03
 d Force =-0.2837986E+00[-0.243E+01, 0.186E+01]  d Ewald  =-0.2816000E+00-0.220E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.345897  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.947210 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5191: real time    0.5728
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4615.88       4599.70

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5187: real time   15.7241


--------------------------------------- Iteration    354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0863
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7716: real time    3.7719
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8982: real time    3.9485

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3373644E-01  (-0.4849701E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8578520 magnetization 

  free energy =  -0.142831210693E+04  energy without entropy=  -0.142832978631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6062: real time    3.6065
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7426: real time    3.7614

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8726810E-02  (-0.9372691E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8567247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  2.1011  1.8971  1.8971  1.6247  1.6247  1.2178  1.2178  1.0837  1.0837  1.0975
  0.7978  0.7978  0.7373  0.7373  0.7635  0.4224  0.4224  0.4671  0.4671  0.2385
  0.2385  0.3541  0.3541  0.5605  0.5137  0.5137  0.4419  0.4419  0.2697  0.3561
  0.3561  0.3640  0.3640  0.4414  0.4276  0.3861

  free energy =  -0.142832083374E+04  energy without entropy=  -0.142833862226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0602
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4019: real time    3.4023
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5299: real time    3.5566

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3822282E-03  (-0.5429692E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8556023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  2.1199  1.9137  1.9137  1.6053  1.6053  1.2508  1.2508  1.0851  1.0851  1.1357
  0.8387  0.8387  0.7888  0.7888  0.7655  0.5085  0.5085  0.2086  0.2086  0.4309
  0.4309  0.5488  0.5275  0.5275  0.4029  0.4029  0.3451  0.3451  0.4052  0.4052
  0.4406  0.3638  0.3638  0.3255  0.3255  0.3758  0.3540

  free energy =  -0.142832121597E+04  energy without entropy=  -0.142833908433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    354(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0602
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2715: real time    2.2717
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3436: real time    2.3604

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3172334E-04  (-0.6354376E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8556023 magnetization 

  free energy =  -0.142832124769E+04  energy without entropy=  -0.142833920849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16876.61769-17042.46256-17249.20593   -75.20843  -404.97900  -311.91775
  Hartree  2830.23453  2737.45476  2484.21940   -90.66672  -342.44839  -223.84421
  E(xc)   -3993.42491 -3994.83894 -3994.68236     1.78577     3.51495    -1.97936
  Local    1763.48401  2020.39228  2486.83390   155.93759   741.93140   525.54791
  n-local -2690.41871 -2690.41871 -2690.41871     0.00000     0.00000     0.00000
  augment  1408.25347  1408.25347  1408.25347     0.00000     0.00000     0.00000
  Kinetic 10524.54202 10526.57505 10516.10212     4.45127    -7.99939     5.95626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.57876   -10.67613   -14.52959    -3.70051    -9.98042    -6.23716
  in kB      -6.80435    -7.58388   -10.32121    -2.62869    -7.08967    -4.43062
  external pressure =       -8.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.43 kB
  Total+kin.     9.746       9.616      11.935      -3.615      -8.553      -3.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.32124769 eV

  energy  without entropy=    -1428.33920849  energy(sigma->0) =    -1428.32723462
 
 d Force =-0.2424589E-01[-0.166E+00, 0.118E+00]  d Energy =-0.2464947E-01 0.404E-03
 d Force = 0.4987448E+00[-0.165E+01, 0.265E+01]  d Ewald  = 0.5008370E+00-0.209E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.321248  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.922560 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5205: real time    0.5753
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4615.31       4601.67

    ORTHCH:  cpu time    0.2634: real time    0.2634
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4584: real time   15.6894


--------------------------------------- Iteration    355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0577
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7205: real time    3.7209
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8466: real time    3.8677

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2605680E-01  (-0.4705440E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8496155 magnetization 

  free energy =  -0.142829515917E+04  energy without entropy=  -0.142831058826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0585
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6645: real time    3.6648
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8188

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8665846E-02  (-0.9322114E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8500108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7488
  2.1331  1.8682  1.8682  1.5983  1.5983  1.2774  1.2774  1.2836  1.0754  1.0754
  0.9046  0.9046  0.8811  0.8811  0.7504  0.5729  0.5729  0.6483  0.2276  0.2276
  0.4440  0.4440  0.2399  0.3963  0.3963  0.5250  0.4408  0.4408  0.4823  0.4823
  0.3258  0.3258  0.3476  0.3476  0.4372  0.3674  0.3674  0.3625  0.4048

  free energy =  -0.142830382501E+04  energy without entropy=  -0.142831937619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3997: real time    3.4000
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5366: real time    3.5570

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3922782E-03  (-0.5406941E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8496732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7280
  2.0676  1.7645  1.7645  1.5219  1.3879  1.3879  1.0119  1.0119  1.0830  1.0830
  0.8533  0.8533  0.8398  0.6097  0.6097  0.4640  0.4640  0.3091  0.3091  0.2052
  0.2531  0.2531  0.5299  0.5299  0.4185  0.4185  0.4077  0.4077  0.4652  0.3387
  0.3387  0.3933  0.3933  0.3658  0.3658

  free energy =  -0.142830421729E+04  energy without entropy=  -0.142831969226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    355(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0618
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3082: real time    2.3085
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3706: real time    2.3978

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3815981E-04  (-0.7080425E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8496732 magnetization 

  free energy =  -0.142830425545E+04  energy without entropy=  -0.142831990179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16876.83531-17054.69362-17238.08574   -72.59778  -411.72254  -296.62816
  Hartree  2829.10782  2730.66243  2491.04257   -91.03126  -345.55325  -217.40517
  E(xc)   -3993.20009 -3994.64296 -3994.51417     1.65587     3.57993    -2.05336
  Local    1764.74923  2037.87638  2469.03639   154.96058   751.60431   504.80213
  n-local -2689.71077 -2689.71077 -2689.71077     0.00000     0.00000     0.00000
  augment  1408.30909  1408.30909  1408.30909     0.00000     0.00000     0.00000
  Kinetic 10522.97487 10527.61333 10514.43038     3.91881    -8.00799     5.38727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.23664   -10.21759   -15.12372    -3.09377   -10.09954    -5.89728
  in kB      -7.27168    -7.25815   -10.74326    -2.19768    -7.17429    -4.18918
  external pressure =       -8.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.25 kB
  Total+kin.     9.202       9.889      11.646      -3.370      -8.535      -3.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.30425545 eV

  energy  without entropy=    -1428.31990179  energy(sigma->0) =    -1428.30947090
 
 d Force =-0.1664616E-01[-0.157E+00, 0.123E+00]  d Energy =-0.1699224E-01 0.346E-03
 d Force = 0.1326433E+01[-0.824E+00, 0.348E+01]  d Ewald  = 0.1328417E+01-0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.304255  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.905568 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5180: real time    0.5722
    FEWALD:  cpu time    0.0087: real time    0.0087

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4614.19       4600.41

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4884: real time   15.6841


--------------------------------------- Iteration    356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0567
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7839: real time    3.7843
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9265: real time    3.9315

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1273964E-01  (-0.5729079E-02)
 number of electron     896.0000268 magnetization 
 augmentation part      199.8456742 magnetization 

  free energy =  -0.142829147765E+04  energy without entropy=  -0.142830211461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0592
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6857: real time    3.6861
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8410

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9133218E-02  (-0.9780311E-02)
 number of electron     896.0000267 magnetization 
 augmentation part      199.8426470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7284
  2.1109  1.7292  1.7292  1.6162  1.3747  1.3747  1.0849  1.0849  0.9726  0.9726
  0.9240  0.9240  0.8466  0.7827  0.7827  0.2211  0.2211  0.4557  0.4557  0.4852
  0.4852  0.3503  0.3503  0.5309  0.5309  0.4282  0.4282  0.5002  0.2652  0.3044
  0.3044  0.3312  0.3312  0.3898  0.3898  0.4630  0.4191

  free energy =  -0.142830061087E+04  energy without entropy=  -0.142831118408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0582
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3917: real time    3.3921
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5211: real time    3.5456

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4177222E-03  (-0.5614771E-03)
 number of electron     896.0000267 magnetization 
 augmentation part      199.8427193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  2.1023  1.8276  1.8276  1.4254  1.4254  1.4568  1.1248  1.1248  1.0186  1.0186
  0.8901  0.8901  0.8681  0.8681  0.7642  0.4592  0.4592  0.5602  0.5602  0.2739
  0.2739  0.1937  0.4306  0.4306  0.5239  0.5239  0.4559  0.4559  0.4768  0.3488
  0.3488  0.2646  0.2965  0.3296  0.3296  0.3942  0.3942  0.3621

  free energy =  -0.142830102859E+04  energy without entropy=  -0.142831179953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    356(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0602
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2986: real time    2.2989
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3610: real time    2.3867

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4708266E-04  (-0.6832506E-04)
 number of electron     896.0000267 magnetization 
 augmentation part      199.8427193 magnetization 

  free energy =  -0.142830107567E+04  energy without entropy=  -0.142831169564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1941: real time    0.1941
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16878.78201-17066.29536-17226.73372   -70.42248  -417.72548  -281.08280
  Hartree  2827.03628  2723.56418  2497.98559   -91.46494  -348.03819  -210.87246
  E(xc)   -3992.98235 -3994.47785 -3994.34253     1.52872     3.63826    -2.12003
  Local    1768.64825  2055.03805  2450.74590   154.47101   759.84823   483.75562
  n-local -2689.00257 -2689.00257 -2689.00257     0.00000     0.00000     0.00000
  augment  1408.35316  1408.35316  1408.35316     0.00000     0.00000     0.00000
  Kinetic 10521.19633 10528.63314 10512.83347     3.37652    -7.95176     4.78651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.16438    -9.81873   -15.79218    -2.51117   -10.22894    -5.53316
  in kB      -7.93071    -6.97481   -11.21810    -1.78383    -7.26621    -3.93052
  external pressure =       -8.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.96 kB
  Total+kin.     8.489      10.152      11.254      -3.142      -8.495      -3.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.30107567 eV

  energy  without entropy=    -1428.31169564  energy(sigma->0) =    -1428.30461566
 
 d Force =-0.2688999E-02[-0.141E+00, 0.135E+00]  d Energy =-0.3179781E-02 0.491E-03
 d Force = 0.2194466E+01[ 0.396E-01, 0.435E+01]  d Ewald  = 0.2196306E+01-0.184E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.301076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.902388 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5189: real time    0.5739
    FEWALD:  cpu time    0.0095: real time    0.0096

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4614.89       4598.72

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5574: real time   15.7507


--------------------------------------- Iteration    357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0576
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7772: real time    3.7776
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9025: real time    3.9246

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5576262E-02  (-0.7386502E-02)
 number of electron     896.0000202 magnetization 
 augmentation part      199.8368336 magnetization 

  free energy =  -0.142830660485E+04  energy without entropy=  -0.142831140115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6261: real time    3.6264
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7642: real time    3.7807

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1049655E-01  (-0.1113215E-01)
 number of electron     896.0000202 magnetization 
 augmentation part      199.8379271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7276
  2.0244  2.0244  1.4573  1.4573  1.4773  1.1837  1.1837  1.1290  0.9206  0.9206
  0.9473  0.9473  0.7455  0.6273  0.6273  0.4918  0.4918  0.1330  0.6262  0.2981
  0.2981  0.5213  0.5213  0.4169  0.4169  0.2546  0.3906  0.3906  0.3135  0.3135
  0.3124  0.4319  0.4016  0.4016  0.3688

  free energy =  -0.142831710140E+04  energy without entropy=  -0.142832187071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0622
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4665: real time    3.4669
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6048: real time    3.6244

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5219600E-03  (-0.7069402E-03)
 number of electron     896.0000202 magnetization 
 augmentation part      199.8373963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7273
  2.0259  2.0259  1.5552  1.4548  1.4548  1.2788  1.2788  1.1354  0.9562  0.9562
  0.8431  0.8431  0.7504  0.7504  0.7085  0.4963  0.4963  0.1316  0.6081  0.2963
  0.2963  0.5064  0.5064  0.4339  0.4339  0.2748  0.2910  0.2910  0.3888  0.3888
  0.3111  0.4579  0.3572  0.3971  0.3971  0.4044

  free energy =  -0.142831762336E+04  energy without entropy=  -0.142832284749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    357(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0586
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    2.3845: real time    2.3848
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4469: real time    2.4722

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3924592E-04  (-0.9140000E-04)
 number of electron     896.0000202 magnetization 
 augmentation part      199.8373963 magnetization 

  free energy =  -0.142831766261E+04  energy without entropy=  -0.142832273806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5665: real time    0.5668
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16882.37157-17077.19974-17215.33869   -68.69472  -422.81051  -265.49703
  Hartree  2823.82132  2716.46441  2505.64462   -92.13226  -350.04494  -204.43903
  E(xc)   -3992.76011 -3994.32847 -3994.15300     1.40750     3.68547    -2.17692
  Local    1775.39382  2071.61474  2431.59982   154.64987   766.68543   462.82680
  n-local -2688.25050 -2688.25050 -2688.25050     0.00000     0.00000     0.00000
  augment  1408.41831  1408.41831  1408.41831     0.00000     0.00000     0.00000
  Kinetic 10519.26062 10529.57581 10511.35424     2.80575    -7.85219     4.17452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.11959    -9.33691   -16.35668    -1.96386   -10.33673    -5.11166
  in kB      -8.60925    -6.63255   -11.61910    -1.39505    -7.34278    -3.63111
  external pressure =       -8.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      9.72 kB
  Total+kin.     7.778      10.509      10.883      -2.935      -8.412      -3.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.31766261 eV

  energy  without entropy=    -1428.32273806  energy(sigma->0) =    -1428.31935443
 
 d Force = 0.1722817E-01[-0.119E+00, 0.153E+00]  d Energy = 0.1658693E-01 0.641E-03
 d Force = 0.3096686E+01[ 0.938E+00, 0.526E+01]  d Ewald  = 0.3098376E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.317663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.918975 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5289: real time    0.5787
    FEWALD:  cpu time    0.0095: real time    0.0097

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4614.89       4595.91

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6739: real time   15.8607


--------------------------------------- Iteration    358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0578
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8343: real time    3.8346
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9615: real time    3.9834

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3113220E-01  (-0.6837099E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8340236 magnetization 

  free energy =  -0.142834875556E+04  energy without entropy=  -0.142834899098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6139: real time    3.6142
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7533: real time    3.7726

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9914213E-02  (-0.1053011E-01)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8321946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7298
  2.0347  2.0347  1.5424  1.5424  1.5390  1.2565  1.2565  1.2030  1.0177  1.0177
  0.8749  0.8749  0.7985  0.7985  0.6484  0.6484  0.5252  0.5252  0.1496  0.5414
  0.5414  0.5067  0.5067  0.2905  0.2905  0.5119  0.2278  0.3783  0.3783  0.3239
  0.3239  0.2934  0.4241  0.4241  0.3854  0.3854  0.3556  0.3556

  free energy =  -0.142835866977E+04  energy without entropy=  -0.142835912306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0598
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4810: real time    3.4814
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6179: real time    3.6362

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4753495E-03  (-0.6274407E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8325184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7292
  2.0362  2.0362  1.5320  1.5320  1.5422  1.2687  1.2687  1.2134  1.0608  1.0608
  0.8794  0.8794  0.8090  0.8090  0.5586  0.5586  0.6583  0.6583  0.5970  0.5970
  0.1501  0.2591  0.2591  0.5181  0.5181  0.4539  0.4539  0.2334  0.3772  0.3772
  0.3196  0.3196  0.4355  0.3346  0.3346  0.3901  0.3901  0.3797  0.3797

  free energy =  -0.142835914512E+04  energy without entropy=  -0.142835942111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    358(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0589
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3144: real time    2.3147
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3843: real time    2.4012

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4148848E-04  (-0.7937182E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8325184 magnetization 

  free energy =  -0.142835918661E+04  energy without entropy=  -0.142835946347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5546: real time    0.5548
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16887.50495-17087.35878-17204.07179   -67.42377  -426.82316  -250.08759
  Hartree  2819.39756  2709.24788  2513.84138   -93.06857  -351.41874  -198.02932
  E(xc)   -3992.53060 -3994.18800 -3993.93639     1.29128     3.71499    -2.21796
  Local    1784.93117  2087.62718  2411.93617   155.51005   771.81008   442.12981
  n-local -2687.55847 -2687.55847 -2687.55847     0.00000     0.00000     0.00000
  augment  1408.50306  1408.50306  1408.50306     0.00000     0.00000     0.00000
  Kinetic 10517.26820 10530.44042 10510.06314     2.20975    -7.70822     3.58097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.12551    -8.91818   -16.85438    -1.48126   -10.42506    -4.62409
  in kB      -9.32381    -6.33510   -11.97265    -1.05223    -7.40552    -3.28476
  external pressure =       -9.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      9.47 kB
  Total+kin.     7.053      10.856      10.507      -2.767      -8.291      -2.838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.35918661 eV

  energy  without entropy=    -1428.35946347  energy(sigma->0) =    -1428.35927890
 
 d Force = 0.4224097E-01[-0.923E-01, 0.177E+00]  d Energy = 0.4152400E-01 0.717E-03
 d Force = 0.4023954E+01[ 0.186E+01, 0.619E+01]  d Ewald  = 0.4025460E+01-0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.359187  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.960499 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5216: real time    0.5680
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4616.16       4594.78

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6370: real time   15.8199


--------------------------------------- Iteration    359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.7184: real time    3.7189
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8470: real time    3.8806

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6212285E-01  (-0.5722284E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.8308919 magnetization 

  free energy =  -0.142842126797E+04  energy without entropy=  -0.142841820682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5837: real time    3.5841
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7227: real time    3.7409

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8441767E-02  (-0.9159004E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.8284880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7173
  1.9786  1.9786  1.5955  1.5581  1.5581  1.2488  1.2488  1.0677  0.9100  0.9100
  0.8087  0.8087  0.6828  0.6828  0.6711  0.6711  0.1829  0.1829  0.5476  0.4512
  0.4512  0.4702  0.4702  0.3387  0.3387  0.2228  0.4757  0.4757  0.2979  0.2979
  0.4203  0.3574  0.3574  0.3712  0.3712  0.3634

  free energy =  -0.142842970973E+04  energy without entropy=  -0.142842705120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0596
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4870: real time    3.4874
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6273: real time    3.6436

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4238338E-03  (-0.5991110E-03)
 number of electron     895.9999998 magnetization 
 augmentation part      199.8281613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7178
  1.9782  1.9782  1.6060  1.6060  1.5508  1.2970  1.2970  1.0667  0.9265  0.9265
  0.8721  0.8721  0.6857  0.6857  0.6709  0.6709  0.1858  0.1858  0.4497  0.4497
  0.4741  0.4741  0.5464  0.3476  0.3476  0.4964  0.4964  0.2257  0.2749  0.2749
  0.3849  0.3849  0.4163  0.3358  0.3743  0.3712  0.3712

  free energy =  -0.142843013357E+04  energy without entropy=  -0.142842723362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    359(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0628
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2836: real time    2.2840
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3573: real time    2.3751

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2136752E-04  (-0.7786084E-04)
 number of electron     895.9999998 magnetization 
 augmentation part      199.8281613 magnetization 

  free energy =  -0.142843015493E+04  energy without entropy=  -0.142842734943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16894.07278-17096.74302-17193.08874   -66.61790  -429.63823  -235.06574
  Hartree  2813.55127  2701.88699  2521.95163   -94.01615  -352.13996  -191.79170
  E(xc)   -3992.31006 -3994.06486 -3993.70661     1.18601     3.72901    -2.23997
  Local    1797.29634  2103.08624  2392.48605   156.81954   775.14148   421.97486
  n-local -2686.87434 -2686.87434 -2686.87434     0.00000     0.00000     0.00000
  augment  1408.58815  1408.58815  1408.58815     0.00000     0.00000     0.00000
  Kinetic 10515.21069 10531.10587 10508.93429     1.57639    -7.52763     3.03398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.24221    -8.64646   -17.34106    -1.05212   -10.43533    -4.08857
  in kB     -10.11707    -6.14209   -12.31836    -0.74738    -7.41282    -2.90435
  external pressure =       -9.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.16 kB
  Total+kin.     6.268      11.133      10.088      -2.628      -8.095      -2.624


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.43015493 eV

  energy  without entropy=    -1428.42734943  energy(sigma->0) =    -1428.42921977
 
 d Force = 0.7125434E-01[-0.622E-01, 0.205E+00]  d Energy = 0.7096833E-01 0.286E-03
 d Force = 0.4967360E+01[ 0.280E+01, 0.713E+01]  d Ewald  = 0.4968705E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.430155  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.031468 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5302: real time    0.5754
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4615.17       4594.64

    ORTHCH:  cpu time    0.2524: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5005: real time   15.6926


--------------------------------------- Iteration    360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0583
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7115: real time    3.7120
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8636

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9450059E-01  (-0.5920685E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8243788 magnetization 

  free energy =  -0.142852463415E+04  energy without entropy=  -0.142852039009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0625
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6102: real time    3.6106
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7509: real time    3.7695

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8298592E-02  (-0.9045617E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8226857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7213
  1.9344  1.9344  1.7411  1.7411  1.5032  1.3318  1.3318  1.0395  1.0395  1.0528
  0.9149  0.9149  0.7017  0.7017  0.7249  0.6150  0.6150  0.6036  0.1528  0.4554
  0.4554  0.3510  0.3510  0.4694  0.4694  0.4989  0.4989  0.2363  0.2363  0.2639
  0.2639  0.3203  0.3203  0.4045  0.4045  0.3821  0.3821  0.3867  0.3867

  free energy =  -0.142853293274E+04  energy without entropy=  -0.142852889136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0616
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3536: real time    3.3541
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4854: real time    3.5121

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3576946E-03  (-0.5546478E-03)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8227140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7166
  1.8937  1.8177  1.6746  1.6746  1.3035  1.3035  1.2106  1.0135  1.0135  0.8215
  0.8215  0.8239  0.6989  0.6989  0.7298  0.1682  0.4810  0.4810  0.5271  0.5271
  0.2660  0.2660  0.3876  0.3876  0.2777  0.2777  0.4612  0.4612  0.3739  0.3739
  0.4007  0.4007  0.3275  0.3674  0.3674

  free energy =  -0.142853329044E+04  energy without entropy=  -0.142852910578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    360(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0618
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2976: real time    2.2979
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3703: real time    2.3867

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4755810E-04  (-0.7601966E-04)
 number of electron     895.9999944 magnetization 
 augmentation part      199.8227140 magnetization 

  free energy =  -0.142853333800E+04  energy without entropy=  -0.142852917111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0407: real time    0.0410
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16901.96178-17105.34180-17182.51911   -66.28333  -431.16296  -220.63294
  Hartree  2806.81201  2694.25270  2530.44210   -94.82116  -352.24846  -185.42519
  E(xc)   -3992.10996 -3993.95909 -3993.45615     1.09675     3.72640    -2.23860
  Local    1811.78847  2118.12233  2372.88355   158.43094   776.62794   402.20864
  n-local -2686.18754 -2686.18754 -2686.18754     0.00000     0.00000     0.00000
  augment  1408.66640  1408.66640  1408.66640     0.00000     0.00000     0.00000
  Kinetic 10513.17241 10531.51750 10507.93557     0.86736    -7.33222     2.57908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.45147    -8.56099   -17.86667    -0.70944   -10.38929    -3.50900
  in kB     -10.97608    -6.08137   -12.69173    -0.50395    -7.38012    -2.49265
  external pressure =       -9.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.78 kB
  Total+kin.     5.436      11.312       9.591      -2.536      -7.846      -2.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.53333800 eV

  energy  without entropy=    -1428.52917111  energy(sigma->0) =    -1428.53194903
 
 d Force = 0.1031729E+00[-0.295E-01, 0.236E+00]  d Energy = 0.1031831E+00-0.101E-04
 d Force = 0.5917075E+01[ 0.375E+01, 0.809E+01]  d Ewald  = 0.5918245E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0968


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.533338  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.134651 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5250: real time    0.5696
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36841.78 KBytes
  max/ min on nodes  :       4615.73       4592.25

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3937: real time   15.5755


--------------------------------------- Iteration    361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0578
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7220: real time    3.7226
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8507: real time    3.8712

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1276101E+00  (-0.5976328E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8173965 magnetization 

  free energy =  -0.142866090057E+04  energy without entropy=  -0.142865656002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0634
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6194: real time    3.6198
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7521: real time    3.7801

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8941486E-02  (-0.9862625E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8166031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7296
  1.9814  1.9814  1.7988  1.7988  1.4170  1.1013  1.1013  1.1048  1.0438  1.0438
  0.8438  0.8438  0.7262  0.7262  0.7250  0.5396  0.5396  0.4494  0.4494  0.2044
  0.3055  0.3055  0.5463  0.5035  0.5035  0.2641  0.2641  0.3750  0.3750  0.4503
  0.4503  0.3260  0.3819  0.3819  0.4074  0.3680  0.3680

  free energy =  -0.142866984205E+04  energy without entropy=  -0.142866560404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5143: real time    3.5148
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0623: real time    0.0625
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6542: real time    3.6722

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5020407E-03  (-0.6637346E-03)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8169643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7307
  2.0299  2.0299  1.7968  1.7968  1.3517  1.2431  1.1055  1.1055  0.9979  0.9979
  0.9016  0.9016  0.7082  0.7082  0.7176  0.6554  0.6554  0.5120  0.5120  0.4573
  0.4573  0.3124  0.3124  0.2203  0.4303  0.4303  0.2645  0.2645  0.3758  0.3758
  0.4713  0.4440  0.4021  0.3779  0.3779  0.3662  0.3662  0.3335

  free energy =  -0.142867034409E+04  energy without entropy=  -0.142866626039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    361(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3296: real time    2.3298
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4019: real time    2.4192

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3408419E-04  (-0.8664906E-04)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8169643 magnetization 

  free energy =  -0.142867037818E+04  energy without entropy=  -0.142866632862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0645: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16911.05579-17113.16209-17172.46809   -66.42109  -431.33764  -206.97381
  Hartree  2799.29411  2686.43504  2538.90769   -95.64730  -351.59529  -179.07031
  E(xc)   -3991.92391 -3993.86459 -3993.18777     1.02031     3.70234    -2.20821
  Local    1828.24318  2132.69771  2353.71382   160.47979   776.10179   383.17038
  n-local -2685.55130 -2685.55130 -2685.55130     0.00000     0.00000     0.00000
  augment  1408.73993  1408.73993  1408.73993     0.00000     0.00000     0.00000
  Kinetic 10511.22728 10531.63267 10507.09185     0.10128    -7.09796     2.21195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.65798    -8.70409   -18.38534    -0.46702   -10.22676    -2.86999
  in kB     -11.83313    -6.18302   -13.06018    -0.33175    -7.26466    -2.03872
  external pressure =      -10.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.35 kB
  Total+kin.     4.622      11.359       9.055      -2.498      -7.506      -2.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.67037818 eV

  energy  without entropy=    -1428.66632862  energy(sigma->0) =    -1428.66902833
 
 d Force = 0.1369670E+00[ 0.473E-02, 0.269E+00]  d Energy = 0.1370402E+00-0.732E-04
 d Force = 0.6862388E+01[ 0.469E+01, 0.903E+01]  d Ewald  = 0.6863407E+01-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.670378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.271691 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5310: real time    0.5788
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36839.95 KBytes
  max/ min on nodes  :       4617.56       4592.67

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5967: real time   15.7880


--------------------------------------- Iteration    362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0578
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7320: real time    3.7325
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.8837

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1620212E+00  (-0.5869033E-02)
 number of electron     895.9999656 magnetization 
 augmentation part      199.8146809 magnetization 

  free energy =  -0.142883236533E+04  energy without entropy=  -0.142882907778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0581
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5836: real time    3.5840
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0635: real time    0.0637
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7196: real time    3.7419

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9483081E-02  (-0.1027759E-01)
 number of electron     895.9999656 magnetization 
 augmentation part      199.8119544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7319
  1.9149  1.9149  1.6386  1.6386  1.4068  1.4068  1.0625  1.0625  0.9772  0.9772
  0.6390  0.6390  0.6891  0.6891  0.7000  0.4893  0.4893  0.6115  0.6115  0.3376
  0.3376  0.2740  0.2740  0.2610  0.3668  0.3668  0.5220  0.5145  0.4466  0.4466
  0.3971  0.3874  0.3874  0.3687  0.3687

  free energy =  -0.142884184842E+04  energy without entropy=  -0.142883834461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0608
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5293: real time    3.5298
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6673: real time    3.6862

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4982784E-03  (-0.7631176E-03)
 number of electron     895.9999657 magnetization 
 augmentation part      199.8125963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7342
  1.8997  1.8997  1.6820  1.6820  1.3386  1.3386  1.1640  1.0786  1.0786  0.9915
  0.8153  0.8153  0.6247  0.6247  0.7050  0.6006  0.6006  0.5291  0.5291  0.4892
  0.4892  0.3745  0.3745  0.2545  0.3737  0.3737  0.2971  0.2971  0.4743  0.4743
  0.3297  0.3297  0.3655  0.3655  0.3864  0.3864

  free energy =  -0.142884234669E+04  energy without entropy=  -0.142883910941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    1.3514
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.6864: real time    2.6866
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    2.8170: real time    4.1333

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.1849448E-04  (-0.1270345E-03)
 number of electron     895.9999657 magnetization 
 augmentation part      199.8114513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7474
  1.9055  1.9055  1.8690  1.7173  1.7173  1.2057  1.2057  1.1043  1.1043  0.9708
  0.9708  0.6407  0.6407  0.7536  0.6013  0.6013  0.5696  0.5696  0.6273  0.5935
  0.4858  0.4858  0.3521  0.3521  0.2642  0.2642  0.2540  0.3633  0.3633  0.4208
  0.4208  0.3850  0.3850  0.4328  0.3844  0.3844  0.3826

  free energy =  -0.142884236519E+04  energy without entropy=  -0.142883896577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    362(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0611
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.0375: real time    2.0378
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1096: real time    2.1269

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1266802E-04  (-0.3034181E-04)
 number of electron     895.9999657 magnetization 
 augmentation part      199.8114513 magnetization 

  free energy =  -0.142884237786E+04  energy without entropy=  -0.142883893508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.1969: real time    0.1970
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16921.24139-17120.22649-17163.01378   -67.03058  -430.13946  -194.25453
  Hartree  2790.95414  2678.58129  2548.01120   -96.55213  -350.39431  -173.00353
  E(xc)   -3991.75727 -3993.78150 -3992.90936     0.96127     3.65753    -2.14323
  Local    1846.59939  2146.74963  2334.35141   163.03649   773.77026   365.22300
  n-local -2684.87883 -2684.87883 -2684.87883     0.00000     0.00000     0.00000
  augment  1408.77938  1408.77938  1408.77938     0.00000     0.00000     0.00000
  Kinetic 10509.38019 10531.38393 10506.38231    -0.73131    -6.82380     1.96711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.79587    -9.02407   -18.90915    -0.31625    -9.92979    -2.21118
  in kB     -12.64144    -6.41032   -13.43227    -0.22465    -7.05371    -1.57073
  external pressure =      -10.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      7.88 kB
  Total+kin.     3.868      11.309       8.476      -2.505      -7.070      -1.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.84237786 eV

  energy  without entropy=    -1428.83893508  energy(sigma->0) =    -1428.84123026
 
 d Force = 0.1720323E+00[ 0.404E-01, 0.304E+00]  d Energy = 0.1719997E+00 0.326E-04
 d Force = 0.7794504E+01[ 0.562E+01, 0.997E+01]  d Ewald  = 0.7795403E+01-0.899E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.842378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.443690 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5192: real time    0.5718
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36834.05 KBytes
  max/ min on nodes  :       4615.03       4588.73

    ORTHCH:  cpu time    0.2495: real time    0.2496
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   18.1037: real time   19.6100


--------------------------------------- Iteration    363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7087: real time    3.7092
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8391: real time    3.8665

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1974904E+00  (-0.6467285E-02)
 number of electron     895.9999559 magnetization 
 augmentation part      199.8083285 magnetization 

  free energy =  -0.142903985562E+04  energy without entropy=  -0.142903649999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0611
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5557: real time    3.5561
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6869: real time    3.7134

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1009378E-01  (-0.1100271E-01)
 number of electron     895.9999559 magnetization 
 augmentation part      199.8061978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  2.2308  1.8426  1.8222  1.8222  1.4293  1.4293  1.2431  1.2431  1.0243  1.0243
  0.9273  0.9273  0.8021  0.6730  0.6730  0.5810  0.5810  0.6017  0.6017  0.4983
  0.4983  0.3714  0.3714  0.5816  0.2409  0.2755  0.2755  0.3739  0.3739  0.4507
  0.4507  0.3574  0.3574  0.4134  0.4134  0.3666  0.3666  0.4554  0.4241

  free energy =  -0.142904994941E+04  energy without entropy=  -0.142904740450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4551: real time    3.4556
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5870: real time    3.6138

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4923201E-03  (-0.7219534E-03)
 number of electron     895.9999559 magnetization 
 augmentation part      199.8068646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.2584  1.8800  1.7510  1.7510  1.4688  1.4688  1.4143  0.9485  0.9485  0.9877
  0.8029  0.8029  0.8881  0.6755  0.5122  0.5122  0.4367  0.4367  0.5353  0.5353
  0.4396  0.4396  0.3640  0.3640  0.2502  0.2649  0.3006  0.3006  0.4195  0.4195
  0.3569  0.4155  0.4155  0.3986  0.3808

  free energy =  -0.142905044173E+04  energy without entropy=  -0.142904740935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0601
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.8976: real time    2.8980
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.0382: real time    3.0566

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.4449151E-04  (-0.1301554E-03)
 number of electron     895.9999559 magnetization 
 augmentation part      199.8053239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.2220  1.8695  1.8276  1.8276  1.4536  1.4536  1.3923  1.3923  0.9356  0.9356
  0.7994  0.7994  0.9233  0.8796  0.5214  0.5214  0.5424  0.5424  0.4077  0.4077
  0.2431  0.2566  0.4337  0.4337  0.3372  0.3372  0.3185  0.3185  0.3638  0.3638
  0.4952  0.4577  0.4577  0.3825  0.3905  0.4382

  free energy =  -0.142905048622E+04  energy without entropy=  -0.142904746263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    363(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0571
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    1.9860: real time    1.9863
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0554: real time    2.0710

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.1408562E-04  (-0.2797351E-04)
 number of electron     895.9999559 magnetization 
 augmentation part      199.8053239 magnetization 

  free energy =  -0.142905047213E+04  energy without entropy=  -0.142904753675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5526: real time    0.5529
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16932.40852-17126.57295-17154.20355   -68.10832  -427.58123  -182.61614
  Hartree  2781.56560  2670.84066  2557.00577   -97.53202  -348.57658  -167.17652
  E(xc)   -3991.60842 -3993.69968 -3992.61348     0.90862     3.58798    -2.03897
  Local    1866.94854  2160.18151  2315.64454   166.02380   769.56043   348.48753
  n-local -2684.17255 -2684.17255 -2684.17255     0.00000     0.00000     0.00000
  augment  1408.82126  1408.82126  1408.82126     0.00000     0.00000     0.00000
  Kinetic 10507.63292 10530.71149 10505.74099    -1.58224    -6.51926     1.81239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.85266    -9.52175   -19.40850    -0.29016    -9.52866    -1.53170
  in kB     -13.39214    -6.76385   -13.78699    -0.20611    -6.76876    -1.08806
  external pressure =      -11.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.41 kB
  Total+kin.     3.181      11.157       7.881      -2.577      -6.567      -1.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.05047213 eV

  energy  without entropy=    -1429.04753675  energy(sigma->0) =    -1429.04949367
 
 d Force = 0.2083663E+00[ 0.775E-01, 0.339E+00]  d Energy = 0.2080943E+00 0.272E-03
 d Force = 0.8702651E+01[ 0.653E+01, 0.109E+02]  d Ewald  = 0.8703429E+01-0.778E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.050472  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.651785 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5219: real time    0.5874
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36830.53 KBytes
  max/ min on nodes  :       4614.33       4590.56

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   18.1316: real time   18.3709


--------------------------------------- Iteration    364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0585
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7613: real time    3.7618
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9121

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2345666E+00  (-0.7899493E-02)
 number of electron     895.9999663 magnetization 
 augmentation part      199.8015256 magnetization 

  free energy =  -0.142928505279E+04  energy without entropy=  -0.142928113067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0593
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5630: real time    3.5635
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6953: real time    5.0364

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1073936E-01  (-0.1148618E-01)
 number of electron     895.9999663 magnetization 
 augmentation part      199.7969058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.2968  1.9109  1.9109  1.8109  1.7109  1.4719  1.4719  1.3418  0.9797  0.9797
  0.9961  0.7587  0.7587  0.7549  0.6336  0.6336  0.4446  0.4446  0.5137  0.5137
  0.3177  0.3177  0.5045  0.5045  0.4578  0.4578  0.2652  0.2652  0.4145  0.4145
  0.3341  0.3341  0.3631  0.3631  0.4147  0.4147  0.3511  0.3977

  free energy =  -0.142929579215E+04  energy without entropy=  -0.142929194261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    2.1831
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4511: real time    3.4515
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5797: real time    4.4150

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4453248E-03  (-0.6427104E-03)
 number of electron     895.9999663 magnetization 
 augmentation part      199.7989750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.2921  1.9277  1.9277  1.8317  1.7166  1.4925  1.4925  1.3598  0.9870  0.9870
  0.9705  0.7793  0.7793  0.8005  0.8005  0.4909  0.4909  0.5220  0.5220  0.5661
  0.5661  0.3922  0.3922  0.2279  0.2279  0.4395  0.4395  0.3047  0.3047  0.5080
  0.2991  0.4195  0.4195  0.3589  0.3589  0.4611  0.3885  0.3885  0.4126

  free energy =  -0.142929623748E+04  energy without entropy=  -0.142929223156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    364(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0555
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3127: real time    2.3131
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3726: real time    2.3960

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1494186E-04  (-0.7410835E-04)
 number of electron     895.9999663 magnetization 
 augmentation part      199.7989750 magnetization 

  free energy =  -0.142929625242E+04  energy without entropy=  -0.142929226130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0635: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16944.45244-17132.25246-17146.06139   -69.64678  -423.70938  -172.17274
  Hartree  2771.50549  2662.78859  2565.55769   -98.18599  -346.09885  -161.52932
  E(xc)   -3991.47185 -3993.62203 -3992.29325     0.86949     3.49677    -1.89724
  Local    1888.65571  2173.31819  2297.88524   169.02747   763.50736   332.98092
  n-local -2683.42856 -2683.42856 -2683.42856     0.00000     0.00000     0.00000
  augment  1408.85579  1408.85579  1408.85579     0.00000     0.00000     0.00000
  Kinetic 10506.07994 10529.75878 10505.17690    -2.44309    -6.17632     1.75848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.88741   -10.21319   -19.93905    -0.37890    -8.98042    -0.85990
  in kB     -14.12719    -7.25502   -14.16387    -0.26916    -6.37931    -0.61084
  external pressure =      -11.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.88 kB
  Total+kin.     2.516      10.888       7.238      -2.704      -5.971      -1.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.29625242 eV

  energy  without entropy=    -1429.29226130  energy(sigma->0) =    -1429.29492205
 
 d Force = 0.2461116E+00[ 0.116E+00, 0.376E+00]  d Energy = 0.2457803E+00 0.331E-03
 d Force = 0.9580518E+01[ 0.740E+01, 0.118E+02]  d Ewald  = 0.9581212E+01-0.694E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.296252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.897565 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5194: real time    0.5666
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4617.28       4592.67

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4645: real time   17.7921


--------------------------------------- Iteration    365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0631
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7386: real time    3.7390
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    3.8948

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2757691E+00  (-0.5149484E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      199.7941527 magnetization 

  free energy =  -0.142957200660E+04  energy without entropy=  -0.142956381878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0618
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5728: real time    3.5734
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0627
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7050: real time    3.7330

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7960392E-02  (-0.8827864E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      199.7938993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2796  1.9480  1.9480  1.7220  1.7220  1.7641  1.6138  0.8900  0.8900  0.9976
  0.8675  0.8352  0.8352  0.5914  0.5914  0.6264  0.6264  0.2403  0.2403  0.4423
  0.4423  0.2523  0.5600  0.5600  0.4199  0.4199  0.3678  0.3678  0.3117  0.4504
  0.4504  0.4705  0.3714  0.4056  0.4056  0.4341

  free energy =  -0.142957996699E+04  energy without entropy=  -0.142957171618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0603
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.4374: real time    3.4378
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5763: real time    3.5946

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2146875E-03  (-0.5742558E-03)
 number of electron     895.9999833 magnetization 
 augmentation part      199.7946663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.2921  1.9327  1.9327  1.7953  1.7292  1.7292  1.6063  0.9390  0.9390  1.0485
  0.9337  0.9337  0.8453  0.6046  0.6046  0.6261  0.6261  0.2730  0.2730  0.5753
  0.5753  0.4269  0.4269  0.4753  0.4753  0.2512  0.4434  0.4434  0.3151  0.3618
  0.3618  0.4808  0.3977  0.3977  0.4302  0.4302  0.3769

  free energy =  -0.142958018168E+04  energy without entropy=  -0.142957214734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    365(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0597
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4792: real time    2.4795
       DOS:  cpu time    0.0018: real time    0.0720
    --------------------------------------------
      LOOP:  cpu time    2.5410: real time    2.6412

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.3287320E-04  (-0.8484588E-04)
 number of electron     895.9999833 magnetization 
 augmentation part      199.7946663 magnetization 

  free energy =  -0.142958014880E+04  energy without entropy=  -0.142957226773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16957.26874-17137.32762-17138.59180   -71.63398  -418.60023  -163.00797
  Hartree  2760.84439  2654.76131  2574.27577   -99.02182  -343.10829  -156.10270
  E(xc)   -3991.32908 -3993.52384 -3991.94326     0.83457     3.38283    -1.71472
  Local    1911.68185  2186.05873  2280.58855   172.53411   755.82997   318.76186
  n-local -2682.67232 -2682.67232 -2682.67232     0.00000     0.00000     0.00000
  augment  1408.93194  1408.93194  1408.93194     0.00000     0.00000     0.00000
  Kinetic 10504.71838 10528.49183 10504.72141    -3.26667    -5.77317     1.78242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.72505   -10.91145   -20.32119    -0.55379    -8.26888    -0.28111
  in kB     -14.72221    -7.75104   -14.43532    -0.39339    -5.87387    -0.19969
  external pressure =      -12.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.44 kB
  Total+kin.     1.995      10.630       6.683      -2.863      -5.280      -0.676


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.58014880 eV

  energy  without entropy=    -1429.57226773  energy(sigma->0) =    -1429.57752178
 
 d Force = 0.2842743E+00[ 0.154E+00, 0.414E+00]  d Energy = 0.2838964E+00 0.378E-03
 d Force = 0.1042114E+02[ 0.824E+01, 0.126E+02]  d Ewald  = 0.1042178E+02-0.630E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.580149  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.181461 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5274: real time    0.5781
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4618.69       4597.03

    ORTHCH:  cpu time    0.2540: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6253: real time   16.6945


--------------------------------------- Iteration    366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0631
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7460: real time    3.7464
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8747: real time    3.9001

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3150616E+00  (-0.4266402E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7939330 magnetization 

  free energy =  -0.142989524330E+04  energy without entropy=  -0.142988004689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0601
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6379: real time    3.6383
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7794: real time    3.7960

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6972818E-02  (-0.7810368E-02)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7849324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.3163  1.9125  1.9125  1.7317  1.7317  1.7080  1.7080  1.1791  1.1791  1.2049
  1.0180  0.8030  0.8030  0.6989  0.6989  0.7369  0.5634  0.5634  0.5281  0.5281
  0.4695  0.4695  0.3709  0.3709  0.2399  0.4602  0.4602  0.4813  0.4813  0.2941
  0.3552  0.3552  0.4323  0.4323  0.3375  0.3375  0.4481  0.4117  0.3685

  free energy =  -0.142990221612E+04  energy without entropy=  -0.142988755466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0583
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4470: real time    3.4474
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5876: real time    3.6022

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2606405E-03  (-0.5202454E-03)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7874009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.2144  1.8024  1.8024  1.8712  1.8712  1.4543  1.4543  1.4494  0.8701  0.8701
  0.8209  0.8209  0.5554  0.5554  0.7624  0.6802  0.6802  0.2334  0.5943  0.5160
  0.5160  0.4029  0.4029  0.2853  0.2853  0.3850  0.3850  0.4332  0.4332  0.4479
  0.4479  0.4660  0.4660  0.3803  0.3803

  free energy =  -0.142990247676E+04  energy without entropy=  -0.142988754204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    366(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0609
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2210: real time    2.2213
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2919: real time    2.3095

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2720719E-04  (-0.6588758E-04)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7874009 magnetization 

  free energy =  -0.142990250397E+04  energy without entropy=  -0.142988761938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16970.75429-17141.87211-17131.78179   -74.05519  -412.35784  -155.17410
  Hartree  2750.20217  2646.88822  2582.00001   -99.51180  -339.74683  -151.09621
  E(xc)   -3991.19832 -3993.42858 -3991.58188     0.80946     3.24826    -1.49610
  Local    1935.19485  2198.18387  2264.82904   175.91346   746.72882   306.15720
  n-local -2681.80957 -2681.80957 -2681.80957     0.00000     0.00000     0.00000
  augment  1408.99755  1408.99755  1408.99755     0.00000     0.00000     0.00000
  Kinetic 10503.52360 10526.91142 10504.28532    -4.05822    -5.33586     1.89347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.47547   -11.76067   -20.69280    -0.90229    -7.46346     0.28426
  in kB     -15.25528    -8.35429   -14.69930    -0.64095    -5.30173     0.20192
  external pressure =      -12.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.98 kB
  Total+kin.     1.536      10.275       6.124      -3.116      -4.546      -0.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.90250397 eV

  energy  without entropy=    -1429.88761938  energy(sigma->0) =    -1429.89754244
 
 d Force = 0.3225406E+00[ 0.194E+00, 0.452E+00]  d Energy = 0.3223552E+00 0.185E-03
 d Force = 0.1121986E+02[ 0.904E+01, 0.134E+02]  d Ewald  = 0.1122043E+02-0.570E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.902504  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.503817 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5282: real time    0.5754
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4621.50       4598.30

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4833: real time   15.6604


--------------------------------------- Iteration    367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0619
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7254: real time    3.7259
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8814

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3536606E+00  (-0.4089853E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7801312 magnetization 

  free energy =  -0.143025613732E+04  energy without entropy=  -0.143023082485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1636
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6138: real time    3.6143
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7492: real time    3.8737

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7228533E-02  (-0.8131581E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7782781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2111  2.0049  1.8404  1.8404  1.8159  1.4586  1.4586  1.4475  0.9214  0.9214
  0.9478  0.9478  0.5097  0.5097  0.7717  0.6801  0.6801  0.6322  0.5173  0.5173
  0.5366  0.5366  0.2836  0.2836  0.4071  0.4071  0.3011  0.3011  0.4832  0.4832
  0.4217  0.4217  0.4374  0.4374  0.3916  0.3916  0.4312

  free energy =  -0.143026336585E+04  energy without entropy=  -0.143023810182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0579
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5195: real time    3.5200
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0648: real time    0.0649
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6545: real time    3.6773

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3171762E-03  (-0.5298662E-03)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7797664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.2105  1.9663  1.9663  1.8744  1.8744  1.5039  1.5039  1.4554  0.9780  0.9780
  0.9595  0.9595  0.7870  0.7073  0.7073  0.4927  0.4927  0.6446  0.5352  0.5352
  0.5214  0.5214  0.4939  0.4939  0.3824  0.3824  0.2596  0.2920  0.3198  0.3198
  0.4898  0.4898  0.4363  0.4363  0.4296  0.4296  0.3707  0.3707

  free energy =  -0.143026368303E+04  energy without entropy=  -0.143023870511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    367(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0618
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3647: real time    2.3650
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4368: real time    2.4550

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1712678E-04  (-0.7665050E-04)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7797664 magnetization 

  free energy =  -0.143026370015E+04  energy without entropy=  -0.143023866801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0644: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16984.80135-17145.96622-17125.61122   -76.88970  -405.10868  -148.69205
  Hartree  2738.54613  2639.31434  2589.57034   -99.90928  -335.89513  -146.23949
  E(xc)   -3991.07688 -3993.33275 -3991.20950     0.79127     3.08822    -1.23786
  Local    1960.18871  2209.67638  2249.78011   179.43592   736.18166   294.83249
  n-local -2680.90051 -2680.90051 -2680.90051     0.00000     0.00000     0.00000
  augment  1409.05657  1409.05657  1409.05657     0.00000     0.00000     0.00000
  Kinetic 10502.45543 10525.00344 10503.79726    -4.78897    -4.82288     2.05672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.16339   -12.78024   -21.14843    -1.36076    -6.55680     0.71981
  in kB     -15.74395    -9.07855   -15.02296    -0.96663    -4.65768     0.51132
  external pressure =      -13.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      5.47 kB
  Total+kin.     1.120       9.803       5.502      -3.415      -3.772      -0.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.26370015 eV

  energy  without entropy=    -1430.23866801  energy(sigma->0) =    -1430.25535611
 
 d Force = 0.3612254E+00[ 0.233E+00, 0.490E+00]  d Energy = 0.3611962E+00 0.292E-04
 d Force = 0.1196957E+02[ 0.979E+01, 0.141E+02]  d Ewald  = 0.1197014E+02-0.565E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.263700  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.865013 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5272: real time    0.5779
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4618.41       4598.86

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6414: real time   15.9377


--------------------------------------- Iteration    368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0648
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7503: real time    3.7507
       DOS:  cpu time    0.0020: real time    0.4480
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8764: real time    4.3501

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3911307E+00  (-0.4144125E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7748956 magnetization 

  free energy =  -0.143065481372E+04  energy without entropy=  -0.143061621836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0880
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6412: real time    3.6416
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8276

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7663906E-02  (-0.8432366E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7709412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.2383  2.2383  2.1322  1.9426  1.5014  1.5014  1.4950  1.0949  0.9738  0.9738
  0.7435  0.7435  0.6679  0.6679  0.5610  0.5610  0.6391  0.4980  0.4980  0.4027
  0.4027  0.5495  0.2770  0.2770  0.2738  0.4766  0.4766  0.4464  0.4464  0.3909
  0.3909  0.3447  0.3447  0.3971  0.3971

  free energy =  -0.143066247763E+04  energy without entropy=  -0.143062413448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.5098: real time    3.5102
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6405: real time    3.6650

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3093832E-03  (-0.5227057E-03)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7707942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2304  2.2304  2.1255  1.9166  1.5987  1.4512  1.4512  1.3766  0.9459  0.9459
  0.8231  0.8231  0.6666  0.6666  0.5504  0.5504  0.6389  0.5319  0.5319  0.2766
  0.2766  0.3611  0.3611  0.4034  0.4034  0.5172  0.4997  0.4997  0.3541  0.3541
  0.4027  0.4027  0.3171  0.3967  0.3967  0.4493

  free energy =  -0.143066278701E+04  energy without entropy=  -0.143062426285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    368(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3157: real time    2.3160
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3793: real time    2.4045

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.1011285E-05  (-0.7058287E-04)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7707942 magnetization 

  free energy =  -0.143066278600E+04  energy without entropy=  -0.143062431139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5663: real time    0.5664
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16999.29475-17149.69838-17120.04914   -80.11251  -396.99751  -143.55013
  Hartree  2726.43699  2630.85873  2597.97229  -100.01306  -331.68879  -141.70046
  E(xc)   -3990.95709 -3993.22586 -3990.82804     0.78045     2.90990    -0.94231
  Local    1985.98666  2221.84712  2234.51316   182.84787   724.50512   284.99033
  n-local -2679.96243 -2679.96243 -2679.96243     0.00000     0.00000     0.00000
  augment  1409.11152  1409.11152  1409.11152     0.00000     0.00000     0.00000
  Kinetic 10501.58562 10522.82303 10503.27935    -5.46480    -4.27039     2.26744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.72497   -13.87776   -21.59478    -1.96206    -5.54166     1.06486
  in kB     -16.14287    -9.85818   -15.34003    -1.39376    -3.93656     0.75643
  external pressure =      -13.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      4.99 kB
  Total+kin.     0.790       9.276       4.891      -3.786      -2.957       0.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.66278600 eV

  energy  without entropy=    -1430.62431139  energy(sigma->0) =    -1430.64996113
 
 d Force = 0.3993497E+00[ 0.271E+00, 0.527E+00]  d Energy = 0.3990858E+00 0.264E-03
 d Force = 0.1266330E+02[ 0.105E+02, 0.148E+02]  d Ewald  = 0.1266383E+02-0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.662786  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.264099 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5151: real time    0.6319
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4621.50       4601.53

    ORTHCH:  cpu time    0.2530: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6073: real time   16.3597


--------------------------------------- Iteration    369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0645
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7397: real time    3.7402
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8703: real time    3.8972

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4263001E+00  (-0.5334120E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7671965 magnetization 

  free energy =  -0.143108908711E+04  energy without entropy=  -0.143103537196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6356: real time    3.6360
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.7934

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8605997E-02  (-0.9431629E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7604860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2869  2.2245  2.0078  1.9274  1.9274  1.5751  1.3778  1.3778  0.9789  0.9789
  0.8564  0.8564  0.6957  0.6957  0.6117  0.6117  0.5187  0.5187  0.6513  0.4360
  0.4360  0.5548  0.4966  0.4966  0.2470  0.3223  0.3223  0.4314  0.4314  0.4533
  0.4533  0.3173  0.3356  0.3356  0.3823  0.3823  0.4055  0.4055

  free energy =  -0.143109769311E+04  energy without entropy=  -0.143104393025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0634
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4668: real time    3.4672
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6084: real time    3.6270

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3772021E-03  (-0.5893095E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7629258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.3808  2.2136  2.0448  1.9195  1.9195  1.6010  1.3853  1.3853  0.9752  0.9752
  0.8867  0.8867  0.7458  0.7458  0.5333  0.5333  0.6096  0.6096  0.6342  0.5549
  0.5549  0.5558  0.3024  0.3024  0.2575  0.4745  0.4745  0.4004  0.4004  0.3733
  0.3733  0.5054  0.3061  0.3603  0.3603  0.4001  0.4001  0.3989  0.3989

  free energy =  -0.143109807031E+04  energy without entropy=  -0.143104435048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    369(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0621
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3436: real time    2.3439
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4158: real time    2.4337

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2145608E-04  (-0.7496648E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7629258 magnetization 

  free energy =  -0.143109809176E+04  energy without entropy=  -0.143104430379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17014.11073-17153.16557-17115.05923   -83.69094  -388.17879  -139.70771
  Hartree  2714.31381  2622.94426  2605.05912  -100.12131  -327.11691  -137.39267
  E(xc)   -3990.84474 -3993.11619 -3990.44577     0.77495     2.71342    -0.61682
  Local    2011.95035  2233.23541  2221.11214   186.47170   711.79686   276.48254
  n-local -2678.99398 -2678.99398 -2678.99398     0.00000     0.00000     0.00000
  augment  1409.15913  1409.15913  1409.15913     0.00000     0.00000     0.00000
  Kinetic 10500.88293 10520.40411 10502.74390    -6.04725    -3.68006     2.51434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.27471   -15.16430   -22.05617    -2.61285    -4.46548     1.27969
  in kB     -16.53338   -10.77208   -15.66778    -1.85606    -3.17209     0.90904
  external pressure =      -14.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      4.45 kB
  Total+kin.     0.463       8.608       4.280      -4.162      -2.137       0.337


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.09809176 eV

  energy  without entropy=    -1431.04430379  energy(sigma->0) =    -1431.08016244
 
 d Force = 0.4356532E+00[ 0.308E+00, 0.564E+00]  d Energy = 0.4353058E+00 0.347E-03
 d Force = 0.1329263E+02[ 0.111E+02, 0.155E+02]  d Ewald  = 0.1329315E+02-0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.098092  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.699404 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5292: real time    0.5874
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4617.56       4602.23

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6194: real time   15.8252


--------------------------------------- Iteration    370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7512: real time    3.7517
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8803: real time    3.9047

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4591019E+00  (-0.5318658E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7560773 magnetization 

  free energy =  -0.143155717220E+04  energy without entropy=  -0.143148633359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0771
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5979: real time    3.5983
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7403: real time    3.7716

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8850715E-02  (-0.9584962E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7529479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.3289  2.2451  1.9663  1.7632  1.7632  1.3459  1.3459  1.0676  1.0676  1.0846
  0.9895  0.8205  0.8205  0.6554  0.6554  0.7162  0.7162  0.4915  0.4915  0.4361
  0.4361  0.5369  0.3815  0.3815  0.2623  0.3179  0.3179  0.4561  0.4561  0.4329
  0.4329  0.3493  0.3493  0.3685  0.3685  0.4106

  free energy =  -0.143156602291E+04  energy without entropy=  -0.143149604802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0818
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4986: real time    3.4991
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0630: real time    0.0631
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6311: real time    3.6779

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2664044E-03  (-0.6442398E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7536725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.2717  2.2461  2.0212  1.7994  1.7994  1.4721  1.2614  1.0939  1.0939  1.0296
  1.0296  0.6946  0.6946  0.9315  0.7872  0.7872  0.4794  0.4794  0.6868  0.4571
  0.4571  0.5399  0.4935  0.4935  0.2749  0.2749  0.2609  0.4377  0.4377  0.3011
  0.3772  0.3772  0.3893  0.3893  0.3460  0.3736  0.4189

  free energy =  -0.143156628932E+04  energy without entropy=  -0.143149590600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    370(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.4834: real time    2.4836
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5618: real time    2.5787

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3002861E-04  (-0.8364188E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7536725 magnetization 

  free energy =  -0.143156631935E+04  energy without entropy=  -0.143149605368E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0360: real time    0.0361
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17029.11012-17156.46649-17110.60659   -87.58878  -378.81434  -137.09647
  Hartree  2701.83133  2615.36918  2612.02268   -99.96767  -322.67939  -133.53079
  E(xc)   -3990.72550 -3992.98802 -3990.05339     0.77369     2.49875    -0.26795
  Local    2038.36991  2244.17504  2208.34737   189.98845   698.70172   269.48671
  n-local -2678.05006 -2678.05006 -2678.05006     0.00000     0.00000     0.00000
  augment  1409.22243  1409.22243  1409.22243     0.00000     0.00000     0.00000
  Kinetic 10500.38908 10517.83074 10502.19387    -6.57758    -3.09975     2.79538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.70442   -16.53866   -22.55516    -3.37189    -3.39301     1.38689
  in kB     -16.83863   -11.74837   -16.02224    -2.39525    -2.41025     0.98519
  external pressure =      -14.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      3.91 kB
  Total+kin.     0.214       7.867       3.658      -4.588      -1.362       0.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.56631935 eV

  energy  without entropy=    -1431.49605368  energy(sigma->0) =    -1431.54289746
 
 d Force = 0.4684591E+00[ 0.340E+00, 0.597E+00]  d Energy = 0.4682276E+00 0.232E-03
 d Force = 0.1384716E+02[ 0.117E+02, 0.160E+02]  d Ewald  = 0.1384766E+02-0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.566319  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.167632 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5298: real time    0.5990
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4616.16       4599.98

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7553: real time   16.0092


--------------------------------------- Iteration    371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0677
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7308: real time    3.7312
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.8912

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4890935E+00  (-0.4209248E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7489731 magnetization 

  free energy =  -0.143205538277E+04  energy without entropy=  -0.143196948001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0611
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6335: real time    3.6342
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    3.7937

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7384738E-02  (-0.8261353E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7436517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  2.2532  2.2532  2.0359  1.8131  1.8131  1.3147  1.3147  1.3475  1.3475  1.0927
  1.0927  0.9667  0.7424  0.7424  0.7806  0.7806  0.7277  0.7277  0.4899  0.4899
  0.5671  0.2221  0.4693  0.4693  0.3242  0.3242  0.2819  0.2940  0.2940  0.4754
  0.4754  0.4388  0.4388  0.3831  0.3831  0.3473  0.4367  0.4258  0.4258

  free energy =  -0.143206276751E+04  energy without entropy=  -0.143197632482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4083: real time    3.4087
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5411: real time    3.5675

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2915117E-03  (-0.5391919E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7438128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8181
  2.2415  2.0781  1.9658  1.7282  1.7282  1.7563  1.3741  1.3741  0.9793  0.9793
  0.9051  0.9051  0.7099  0.7099  0.6678  0.6678  0.6796  0.4547  0.4547  0.5615
  0.4510  0.4510  0.4929  0.4929  0.2310  0.3031  0.3031  0.2749  0.4019  0.4019
  0.4262  0.4262  0.3306  0.3457  0.3798

  free energy =  -0.143206305902E+04  energy without entropy=  -0.143197698339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    371(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0601
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.5198: real time    2.5200
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5894: real time    2.6080

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.3633313E-04  (-0.9595829E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7438128 magnetization 

  free energy =  -0.143206309536E+04  energy without entropy=  -0.143197681075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5661: real time    0.5665
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17044.14219-17159.70334-17106.65625   -91.76443  -369.06994  -135.62585
  Hartree  2689.57438  2607.43912  2618.93605   -99.89479  -317.92351  -129.94612
  E(xc)   -3990.61618 -3992.85698 -3989.67075     0.77484     2.27244     0.10200
  Local    2064.52499  2255.51384  2196.22552   193.69477   684.95631   263.76322
  n-local -2677.06570 -2677.06570 -2677.06570     0.00000     0.00000     0.00000
  augment  1409.26091  1409.26091  1409.26091     0.00000     0.00000     0.00000
  Kinetic 10500.01872 10515.03249 10501.52403    -7.04027    -2.54628     3.07826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.07654   -18.01115   -23.07767    -4.22989    -2.31099     1.37151
  in kB     -17.10297   -12.79436   -16.39341    -3.00473    -1.64163     0.97427
  external pressure =      -15.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      3.36 kB
  Total+kin.     0.001       7.039       3.039      -5.059      -0.625       0.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06309536 eV

  energy  without entropy=    -1431.97681075  energy(sigma->0) =    -1432.03433382
 
 d Force = 0.4967302E+00[ 0.368E+00, 0.626E+00]  d Energy = 0.4967760E+00-0.458E-04
 d Force = 0.1431811E+02[ 0.121E+02, 0.165E+02]  d Ewald  = 0.1431860E+02-0.494E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9937
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.063095  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.664408 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5288: real time    0.6002
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4616.44       4599.56

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7041: real time   15.9761


--------------------------------------- Iteration    372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0595
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7608: real time    3.7612
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8866: real time    3.9104

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5118649E+00  (-0.4281261E-02)
 number of electron     895.9999539 magnetization 
 augmentation part      199.7360637 magnetization 

  free energy =  -0.143257492392E+04  energy without entropy=  -0.143247412446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0600
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6337: real time    3.6340
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7737: real time    3.7900

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7796232E-02  (-0.8475383E-02)
 number of electron     895.9999539 magnetization 
 augmentation part      199.7315171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.2113  2.1321  2.0593  2.0593  1.9090  1.9090  1.3203  1.3203  0.9057  0.9057
  0.8973  0.8973  0.8848  0.8848  0.6959  0.6959  0.4691  0.4691  0.6554  0.6554
  0.5354  0.5354  0.4714  0.4714  0.2347  0.2676  0.2676  0.4516  0.4516  0.3228
  0.3228  0.3900  0.3900  0.4193  0.4193  0.3415  0.3665

  free energy =  -0.143258272016E+04  energy without entropy=  -0.143248197671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0630
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5440: real time    3.5444
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6757: real time    3.7024

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2816857E-03  (-0.5733820E-03)
 number of electron     895.9999539 magnetization 
 augmentation part      199.7321320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8284
  2.2133  2.1437  2.1437  2.1183  1.8700  1.8700  1.3437  1.3437  1.0410  1.0410
  0.9542  0.8774  0.8774  0.6990  0.6990  0.7666  0.7666  0.7294  0.4656  0.4656
  0.5332  0.5332  0.4204  0.4204  0.4874  0.4874  0.2455  0.2600  0.2600  0.4166
  0.4166  0.4163  0.4163  0.4169  0.2861  0.3442  0.3442  0.3460

  free energy =  -0.143258300184E+04  energy without entropy=  -0.143248246040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    372(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0581
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3271: real time    2.3273
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3886: real time    2.4137

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1294402E-04  (-0.6952083E-04)
 number of electron     895.9999539 magnetization 
 augmentation part      199.7321320 magnetization 

  free energy =  -0.143258301479E+04  energy without entropy=  -0.143248246749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5602: real time    0.5603
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0424: real time    0.0426
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17059.04411-17162.97971-17103.17611   -96.17006  -359.10940  -135.18539
  Hartree  2676.61284  2599.93670  2624.97466   -99.43951  -313.15362  -126.88490
  E(xc)   -3990.51459 -3992.72058 -3989.29992     0.77855     2.03450     0.48979
  Local    2091.12115  2266.36875  2185.38773   197.15504   671.00150   259.51761
  n-local -2676.10403 -2676.10403 -2676.10403     0.00000     0.00000     0.00000
  augment  1409.29595  1409.29595  1409.29595     0.00000     0.00000     0.00000
  Kinetic 10499.79354 10512.17563 10500.77784    -7.45206    -2.05502     3.34016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.47073   -19.65877   -23.77537    -5.12805    -1.28204     1.27726
  in kB     -17.38298   -13.96477   -16.88903    -3.64276    -0.91071     0.90731
  external pressure =      -16.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      2.72 kB
  Total+kin.    -0.234       6.065       2.320      -5.539       0.032       0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.58301479 eV

  energy  without entropy=    -1432.48246749  energy(sigma->0) =    -1432.54949902
 
 d Force = 0.5201248E+00[ 0.391E+00, 0.649E+00]  d Energy = 0.5199194E+00 0.205E-03
 d Force = 0.1469811E+02[ 0.125E+02, 0.169E+02]  d Ewald  = 0.1469857E+02-0.460E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9935
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.583015  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.184327 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5236: real time    0.5884
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4621.08       4597.03

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6658: real time   15.8852


--------------------------------------- Iteration    373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0579
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7687: real time    3.7691
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8937: real time    3.9162

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5295285E+00  (-0.3899171E-02)
 number of electron     895.9999353 magnetization 
 augmentation part      199.7246330 magnetization 

  free energy =  -0.143311253031E+04  energy without entropy=  -0.143300044279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0605
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6781: real time    3.6784
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8157: real time    3.8332

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6744743E-02  (-0.7516017E-02)
 number of electron     895.9999353 magnetization 
 augmentation part      199.7200810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.2492  2.1943  2.1943  1.8994  1.8994  1.5102  1.5102  1.0491  1.0491  0.9280
  0.9280  0.7282  0.7282  0.7142  0.7142  0.4621  0.4621  0.5628  0.5628  0.5033
  0.5033  0.2993  0.2993  0.2483  0.2810  0.2810  0.4717  0.4717  0.3835  0.3835
  0.4222  0.4222  0.3291  0.3870  0.3870

  free energy =  -0.143311927505E+04  energy without entropy=  -0.143300724316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0588
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3954: real time    3.3957
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5236: real time    3.5484

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2859244E-03  (-0.4578023E-03)
 number of electron     895.9999353 magnetization 
 augmentation part      199.7217644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.2622  2.0923  2.0923  2.0872  1.8946  1.5939  1.5939  1.0701  1.0701  0.9570
  0.9570  0.7703  0.7703  0.7252  0.7252  0.4720  0.4720  0.5853  0.5853  0.4812
  0.4812  0.4150  0.4150  0.2483  0.2760  0.2760  0.3121  0.3121  0.4746  0.4746
  0.4305  0.4305  0.3464  0.3757  0.3757  0.3790

  free energy =  -0.143311956098E+04  energy without entropy=  -0.143300737709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    373(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0598
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2335: real time    2.2337
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3049: real time    2.3215

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2833346E-04  (-0.5486115E-04)
 number of electron     895.9999353 magnetization 
 augmentation part      199.7217644 magnetization 

  free energy =  -0.143311958931E+04  energy without entropy=  -0.143300752491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5584: real time    0.5585
    STRESS:  cpu time    0.2077: real time    0.2077
    FORCOR:  cpu time    0.0669: real time    0.0671
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.64529-17166.39678-17100.13846  -100.75040  -349.09209  -135.65090
  Hartree  2664.00075  2592.46798  2630.20597   -98.85191  -308.64500  -123.94283
  E(xc)   -3990.41339 -3992.56934 -3988.93292     0.78066     1.79134     0.88357
  Local    2117.06819  2277.36682  2175.90409   200.52955   657.32208   256.17256
  n-local -2675.15518 -2675.15518 -2675.15518     0.00000     0.00000     0.00000
  augment  1409.34221  1409.34221  1409.34221     0.00000     0.00000     0.00000
  Kinetic 10499.68371 10509.30904 10499.99613    -7.79697    -1.66276     3.59387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.75048   -21.26673   -24.40964    -6.08906    -0.28643     1.05626
  in kB     -17.58171   -15.10700   -17.33959    -4.32542    -0.20347     0.75033
  external pressure =      -16.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      2.12 kB
  Total+kin.    -0.392       5.095       1.670      -6.045       0.623       0.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.11958931 eV

  energy  without entropy=    -1433.00752491  energy(sigma->0) =    -1433.08223451
 
 d Force = 0.5370435E+00[ 0.406E+00, 0.668E+00]  d Energy = 0.5365745E+00 0.469E-03
 d Force = 0.1498021E+02[ 0.128E+02, 0.172E+02]  d Ewald  = 0.1498065E+02-0.441E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9932
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.119589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.720902 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5235: real time    0.5927
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4621.22       4596.47

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4868: real time   15.7005


--------------------------------------- Iteration    374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0571
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7625: real time    3.7629
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8883: real time    3.9090

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5384556E+00  (-0.3748148E-02)
 number of electron     895.9999270 magnetization 
 augmentation part      199.7164440 magnetization 

  free energy =  -0.143365801659E+04  energy without entropy=  -0.143353791187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0608
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6640: real time    3.6642
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7945: real time    3.8213

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7531334E-02  (-0.8166378E-02)
 number of electron     895.9999270 magnetization 
 augmentation part      199.7100276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.2640  2.2342  2.2342  2.0407  1.8384  1.5799  1.5799  1.2107  1.2107  0.9091
  0.9091  0.8117  0.8117  0.8425  0.7016  0.7016  0.4621  0.4621  0.5302  0.5302
  0.5646  0.5646  0.2483  0.2512  0.2936  0.2936  0.4776  0.4776  0.4257  0.4257
  0.3455  0.3455  0.3744  0.3744  0.3938  0.3938  0.4076  0.4076

  free energy =  -0.143366554792E+04  energy without entropy=  -0.143354570844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0602
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.3495: real time    3.3498
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4878: real time    3.5053

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2944969E-03  (-0.4684926E-03)
 number of electron     895.9999270 magnetization 
 augmentation part      199.7109155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2631  2.2407  2.2407  2.0234  1.7573  1.5853  1.5853  1.2904  1.2904  0.9326
  0.9027  0.9027  0.7506  0.7506  0.6622  0.6622  0.4848  0.4848  0.6533  0.6533
  0.5058  0.5058  0.4218  0.4218  0.3052  0.3052  0.2449  0.2684  0.2684  0.4758
  0.4758  0.4515  0.4515  0.4052  0.4052  0.3585  0.3917  0.3952  0.3952

  free energy =  -0.143366584242E+04  energy without entropy=  -0.143354583182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    374(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0591
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1456: real time    2.1458
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2071: real time    2.2324

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2593049E-04  (-0.5513347E-04)
 number of electron     895.9999270 magnetization 
 augmentation part      199.7109155 magnetization 

  free energy =  -0.143366586835E+04  energy without entropy=  -0.143354584405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5703: real time    0.5706
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.77013-17170.05193-17097.52017  -105.44361  -339.17345  -136.88758
  Hartree  2651.24377  2585.14521  2635.54894   -98.13892  -304.08331  -121.53623
  E(xc)   -3990.31318 -3992.40377 -3988.57597     0.78429     1.54573     1.28274
  Local    2142.66998  2288.42091  2166.80505   203.83250   643.71621   254.14577
  n-local -2674.27067 -2674.27067 -2674.27067     0.00000     0.00000     0.00000
  augment  1409.39431  1409.39431  1409.39431     0.00000     0.00000     0.00000
  Kinetic 10499.62160 10506.49951 10499.16200    -8.10010    -1.39297     3.78698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.05582   -22.89792   -25.08799    -7.06584     0.61220     0.79168
  in kB     -17.79860   -16.26572   -17.82146    -5.01928     0.43488     0.56238
  external pressure =      -17.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      1.51 kB
  Total+kin.    -0.570       4.078       1.016      -6.551       1.106       0.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.66586835 eV

  energy  without entropy=    -1433.54584405  energy(sigma->0) =    -1433.62586025
 
 d Force = 0.5464932E+00[ 0.415E+00, 0.678E+00]  d Energy = 0.5462790E+00 0.214E-03
 d Force = 0.1516169E+02[ 0.130E+02, 0.174E+02]  d Ewald  = 0.1516208E+02-0.387E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9931
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.665868  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.267181 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5301: real time    0.5900
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4623.47       4593.38

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3268: real time   15.5493


--------------------------------------- Iteration    375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7351: real time    3.7355
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8617: real time    3.8848

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5405749E+00  (-0.3915550E-02)
 number of electron     895.9999354 magnetization 
 augmentation part      199.7056917 magnetization 

  free energy =  -0.143420641737E+04  energy without entropy=  -0.143408270522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6862: real time    3.6865
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8229: real time    3.8405

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7739298E-02  (-0.8372501E-02)
 number of electron     895.9999354 magnetization 
 augmentation part      199.7018398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.2301  2.2301  2.1423  1.8138  1.5656  1.4143  1.4143  1.2410  1.0425  1.0425
  0.9798  0.8277  0.7354  0.7354  0.7247  0.7247  0.5019  0.5019  0.5808  0.5808
  0.5921  0.2488  0.2488  0.2865  0.2865  0.4603  0.4603  0.4167  0.4167  0.4823
  0.4298  0.4298  0.3587  0.3587  0.3952  0.3952

  free energy =  -0.143421415666E+04  energy without entropy=  -0.143409047164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    3.3777: real time    3.3780
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5159: real time    3.5329

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3216604E-03  (-0.4809398E-03)
 number of electron     895.9999354 magnetization 
 augmentation part      199.7025594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.2668  2.2668  2.1572  1.7307  1.7307  1.4418  1.4418  1.3540  0.9397  0.9397
  0.9784  0.9784  0.7319  0.7319  0.7314  0.7314  0.4988  0.4988  0.6080  0.6080
  0.2468  0.2468  0.5901  0.3013  0.3013  0.3853  0.3853  0.4490  0.4490  0.3611
  0.3611  0.3972  0.3972  0.4828  0.4190  0.4448  0.4448

  free energy =  -0.143421447832E+04  energy without entropy=  -0.143409075785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    375(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0589
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1857: real time    2.1858
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2475: real time    2.2726

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3335336E-04  (-0.5319858E-04)
 number of electron     895.9999354 magnetization 
 augmentation part      199.7025594 magnetization 

  free energy =  -0.143421451168E+04  energy without entropy=  -0.143409079382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.24642-17174.03473-17095.30171  -110.18120  -329.50104  -138.75570
  Hartree  2638.87995  2578.39661  2640.04117   -97.34494  -299.97638  -119.58061
  E(xc)   -3990.21129 -3992.22048 -3988.23099     0.78730     1.29846     1.67917
  Local    2167.34907  2299.23229  2159.09322   207.06239   630.82551   253.20197
  n-local -2673.45748 -2673.45748 -2673.45748     0.00000     0.00000     0.00000
  augment  1409.46772  1409.46772  1409.46772     0.00000     0.00000     0.00000
  Kinetic 10499.55450 10503.79796 10498.29500    -8.35469    -1.21552     3.93126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.29543   -24.44959   -25.72455    -8.03114     1.43103     0.47608
  in kB     -17.96881   -17.36797   -18.27364    -5.70499     1.01654     0.33819
  external pressure =      -17.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      0.93 kB
  Total+kin.    -0.701       3.086       0.419      -7.042       1.499       0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.21451168 eV

  energy  without entropy=    -1434.09079382  energy(sigma->0) =    -1434.17327239
 
 d Force = 0.5486029E+00[ 0.416E+00, 0.682E+00]  d Energy = 0.5486433E+00-0.404E-04
 d Force = 0.1523994E+02[ 0.130E+02, 0.175E+02]  d Ewald  = 0.1524029E+02-0.353E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9931
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.214512  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.815824 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5317: real time    0.5971
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4625.02       4589.30

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3849: real time   15.6006


--------------------------------------- Iteration    376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0597
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7201: real time    3.7205
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8484: real time    3.8705

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5339463E+00  (-0.4869945E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6999444 magnetization 

  free energy =  -0.143474842463E+04  energy without entropy=  -0.143462492751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0576
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6338: real time    3.6342
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.7867

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8936700E-02  (-0.9585752E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6912362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.1870  2.1870  2.1575  1.8059  1.5326  1.5326  1.3301  1.3301  1.2749  1.2749
  0.9996  0.9996  0.7782  0.7782  0.7115  0.7115  0.4869  0.4869  0.6721  0.6509
  0.6509  0.5605  0.5605  0.4810  0.4810  0.2486  0.2486  0.4781  0.4781  0.3125
  0.3125  0.4001  0.4001  0.3524  0.3759  0.3917  0.3917  0.3865  0.3865

  free energy =  -0.143475736133E+04  energy without entropy=  -0.143463409933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0638
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4041: real time    3.4044
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5423: real time    3.5621

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4002665E-03  (-0.5399929E-03)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6932335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.1765  2.1765  2.1307  1.7244  1.3341  1.3341  1.4297  1.4297  1.0959  1.0959
  0.7705  0.7705  0.8064  0.8064  0.5884  0.5884  0.6143  0.6143  0.4592  0.4592
  0.2402  0.2402  0.4827  0.4827  0.5253  0.5253  0.4247  0.4247  0.3177  0.3177
  0.3894  0.3894  0.3844  0.3844  0.3987

  free energy =  -0.143475776160E+04  energy without entropy=  -0.143463450536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    376(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0758: real time    0.1013
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2579: real time    2.2582
       DOS:  cpu time    0.0022: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time    2.3615: real time    2.3988

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4197255E-04  (-0.7051815E-04)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6932335 magnetization 

  free energy =  -0.143475780357E+04  energy without entropy=  -0.143463465556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5562: real time    0.5566
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.90883-17178.42279-17093.46788  -114.88751  -320.21753  -141.11609
  Hartree  2626.73441  2571.43998  2644.30079   -96.45009  -296.07342  -117.84707
  E(xc)   -3990.12514 -3992.03666 -3987.92109     0.79350     1.05263     2.06372
  Local    2191.01950  2310.53961  2151.97129   210.17077   618.50758   252.99946
  n-local -2672.67102 -2672.67102 -2672.67102     0.00000     0.00000     0.00000
  augment  1409.51703  1409.51703  1409.51703     0.00000     0.00000     0.00000
  Kinetic 10499.42480 10501.26657 10497.42213    -8.58477    -1.13508     4.01962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.64072   -25.99875   -26.48023    -8.95809     2.13419     0.11964
  in kB     -18.21410   -18.46843   -18.81045    -6.36346     1.51604     0.08499
  external pressure =      -18.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      0.31 kB
  Total+kin.    -0.905       2.061      -0.238      -7.503       1.781      -0.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.75780357 eV

  energy  without entropy=    -1434.63465556  energy(sigma->0) =    -1434.71675424
 
 d Force = 0.5432854E+00[ 0.409E+00, 0.677E+00]  d Energy = 0.5432919E+00-0.646E-05
 d Force = 0.1521669E+02[ 0.130E+02, 0.174E+02]  d Ewald  = 0.1521695E+02-0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9932
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.757804  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.359116 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5243: real time    0.5860
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4623.61       4587.05

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4808: real time   15.7117


--------------------------------------- Iteration    377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0621
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7653: real time    3.7656
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8909: real time    3.9180

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5192762E+00  (-0.5663431E-02)
 number of electron     895.9999887 magnetization 
 augmentation part      199.6856653 magnetization 

  free energy =  -0.143527703776E+04  energy without entropy=  -0.143515831423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0614
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6252: real time    3.6254
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7596: real time    3.7807

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1012290E-01  (-0.1076930E-01)
 number of electron     895.9999887 magnetization 
 augmentation part      199.6798695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  2.1659  2.1659  2.1588  1.7579  1.5965  1.3466  1.3466  1.4412  1.2464  0.9316
  0.9316  0.7710  0.7710  0.8262  0.8262  0.4844  0.4844  0.6878  0.5703  0.5703
  0.2338  0.2338  0.4993  0.4993  0.5602  0.5602  0.5728  0.3663  0.3663  0.3179
  0.3179  0.3737  0.3737  0.3939  0.3939  0.4261  0.4261

  free energy =  -0.143528716067E+04  energy without entropy=  -0.143516853140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0587
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.4250: real time    3.4253
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5633: real time    3.5805

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4545905E-03  (-0.6104201E-03)
 number of electron     895.9999887 magnetization 
 augmentation part      199.6812882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.1663  2.1663  2.1594  1.9203  1.6134  1.3538  1.3538  1.3929  1.2742  0.9250
  0.9250  0.8311  0.8311  0.8526  0.8526  0.5037  0.5037  0.6886  0.5816  0.5816
  0.2409  0.2409  0.5817  0.5361  0.5361  0.4198  0.4198  0.4712  0.4712  0.3069
  0.3069  0.3620  0.3620  0.4356  0.4356  0.3855  0.3855  0.4075

  free energy =  -0.143528761526E+04  energy without entropy=  -0.143516886756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    377(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0621
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2573: real time    2.2575
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3217: real time    2.3468

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4280038E-04  (-0.6818367E-04)
 number of electron     895.9999887 magnetization 
 augmentation part      199.6812882 magnetization 

  free energy =  -0.143528765806E+04  energy without entropy=  -0.143516891475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.60927-17183.28369-17092.00490  -119.48211  -311.45702  -143.83343
  Hartree  2614.98689  2564.89510  2647.73948   -95.47775  -292.42356  -116.43155
  E(xc)   -3990.05914 -3991.85443 -3987.65405     0.79797     0.81005     2.43307
  Local    2213.44527  2321.79486  2146.14459   213.08438   606.91197   253.56366
  n-local -2671.93576 -2671.93576 -2671.93576     0.00000     0.00000     0.00000
  augment  1409.54918  1409.54918  1409.54918     0.00000     0.00000     0.00000
  Kinetic 10499.18343 10498.88781 10496.58806    -8.76794    -1.11729     4.06616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.07088   -27.57841   -27.20488    -9.84545     2.72414    -0.20208
  in kB     -18.51966   -19.59055   -19.32521    -6.99380     1.93511    -0.14355
  external pressure =      -19.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -0.34 kB
  Total+kin.    -1.163       0.978      -0.847      -7.939       1.962      -0.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28765806 eV

  energy  without entropy=    -1435.16891475  energy(sigma->0) =    -1435.24807695
 
 d Force = 0.5302365E+00[ 0.394E+00, 0.666E+00]  d Energy = 0.5298545E+00 0.382E-03
 d Force = 0.1509757E+02[ 0.129E+02, 0.173E+02]  d Ewald  = 0.1509777E+02-0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9933
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.287658  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.888971 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5270: real time    0.5948
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4624.73       4584.94

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4723: real time   15.6930


--------------------------------------- Iteration    378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7248: real time    3.7252
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.8858

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4996128E+00  (-0.4703591E-02)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6749875 magnetization 

  free energy =  -0.143578722807E+04  energy without entropy=  -0.143567609495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6480: real time    3.6484
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7771: real time    3.8058

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8813290E-02  (-0.9486246E-02)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6715972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8187
  2.2163  2.2163  2.0297  1.8023  1.6888  1.3870  1.3090  1.3090  0.9670  0.9670
  0.9654  0.9654  0.7766  0.7766  0.7045  0.7045  0.5546  0.5546  0.4335  0.4335
  0.5774  0.4364  0.4364  0.4128  0.4128  0.2575  0.2575  0.2907  0.4098  0.4098
  0.4323  0.3982  0.3982  0.3809  0.3809

  free energy =  -0.143579604136E+04  energy without entropy=  -0.143568476676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3601: real time    3.3603
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4970: real time    3.5166

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4051425E-03  (-0.5461278E-03)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6724211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.2045  2.2045  2.0849  1.8453  1.8453  1.3039  1.3039  1.3564  0.9933  0.9933
  0.9402  0.9402  0.7878  0.7878  0.7391  0.7391  0.5860  0.5860  0.6122  0.4551
  0.4551  0.4147  0.4147  0.2487  0.2487  0.4158  0.4158  0.3658  0.3658  0.4631
  0.4631  0.2984  0.3310  0.4021  0.4021  0.3938

  free energy =  -0.143579644650E+04  energy without entropy=  -0.143568524276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    378(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0609
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3265: real time    2.3267
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3980: real time    2.4151

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2022392E-04  (-0.6781171E-04)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6724211 magnetization 

  free energy =  -0.143579646672E+04  energy without entropy=  -0.143568524336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5616: real time    0.5620
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.22243-17188.66815-17090.89881  -123.87880  -303.34373  -146.77968
  Hartree  2603.63830  2558.88245  2650.63259   -94.43402  -288.96771  -115.53051
  E(xc)   -3989.99409 -3991.65322 -3987.41561     0.80382     0.57552     2.78118
  Local    2234.62065  2333.03039  2141.32337   215.79474   596.10152   254.93008
  n-local -2671.28919 -2671.28919 -2671.28919     0.00000     0.00000     0.00000
  augment  1409.60017  1409.60017  1409.60017     0.00000     0.00000     0.00000
  Kinetic 10498.83939 10496.72425 10495.85421    -8.92723    -1.15677     4.07183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.43868   -29.00478   -27.82476   -10.64149     3.20884    -0.52709
  in kB     -18.78093   -20.60379   -19.76554    -7.55927     2.27943    -0.37442
  external pressure =      -19.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -0.92 kB
  Total+kin.    -1.369      -0.032      -1.359      -8.318       2.054      -0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79646672 eV

  energy  without entropy=    -1435.68524336  energy(sigma->0) =    -1435.75939227
 
 d Force = 0.5091762E+00[ 0.372E+00, 0.647E+00]  d Energy = 0.5088087E+00 0.368E-03
 d Force = 0.1489122E+02[ 0.127E+02, 0.171E+02]  d Ewald  = 0.1489131E+02-0.943E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9936
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.796467  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.397779 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5234: real time    0.5971
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4623.19       4580.86

    ORTHCH:  cpu time    0.2637: real time    0.2637
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4600: real time   15.7169


--------------------------------------- Iteration    379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0584
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7287: real time    3.7290
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8547: real time    3.8772

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4722029E+00  (-0.4027014E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6698874 magnetization 

  free energy =  -0.143626864937E+04  energy without entropy=  -0.143616650694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6369: real time    3.6373
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.7995

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8245469E-02  (-0.8882641E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6635483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.2790  2.2790  2.0918  1.8115  1.8115  1.4569  1.2811  1.2811  1.0339  1.0339
  1.0120  1.0120  0.8452  0.8452  0.7473  0.7473  0.6052  0.6052  0.4829  0.4829
  0.5720  0.5720  0.4073  0.4073  0.4123  0.4123  0.3559  0.3559  0.2627  0.2627
  0.4497  0.4315  0.4315  0.3937  0.3937  0.3427  0.3427  0.3781

  free energy =  -0.143627689483E+04  energy without entropy=  -0.143617497240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0614
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3958: real time    3.3962
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5343: real time    3.5516

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3885690E-03  (-0.5053446E-03)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6644363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8156
  2.2869  2.2869  2.0348  2.0348  1.5994  1.5994  1.3285  1.3285  1.0862  1.0862
  1.0145  1.0145  0.8587  0.8587  0.7286  0.7286  0.6414  0.6414  0.6462  0.4707
  0.4707  0.3975  0.3975  0.5165  0.5165  0.3495  0.3495  0.2664  0.2664  0.4358
  0.4358  0.3329  0.3329  0.4158  0.4158  0.4247  0.4247  0.4252  0.3604

  free energy =  -0.143627728340E+04  energy without entropy=  -0.143617536638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    379(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2031: real time    2.2034
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2663: real time    2.2922

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3385551E-04  (-0.5574451E-04)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6644363 magnetization 

  free energy =  -0.143627731726E+04  energy without entropy=  -0.143617542542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.65281-17194.60932-17090.13472  -127.98871  -295.99015  -149.83837
  Hartree  2592.55771  2552.97002  2653.16329   -93.26657  -285.97751  -114.80327
  E(xc)   -3989.93742 -3991.44030 -3987.21227     0.80820     0.35191     3.09753
  Local    2254.48589  2344.63619  2137.23349   218.15443   586.45564   256.64753
  n-local -2670.76696 -2670.76696 -2670.76696     0.00000     0.00000     0.00000
  augment  1409.65927  1409.65927  1409.65927     0.00000     0.00000     0.00000
  Kinetic 10498.45055 10494.81991 10495.28671    -9.06282    -1.24074     4.07860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.83525   -30.36267   -28.40268   -11.35547     3.59915    -0.81798
  in kB     -19.06264   -21.56837   -20.17607    -8.06645     2.55668    -0.58106
  external pressure =      -20.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -1.48 kB
  Total+kin.    -1.585      -1.030      -1.820      -8.652       2.073      -0.552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27731726 eV

  energy  without entropy=    -1436.17542542  energy(sigma->0) =    -1436.24335331
 
 d Force = 0.4812177E+00[ 0.342E+00, 0.620E+00]  d Energy = 0.4808505E+00 0.367E-03
 d Force = 0.1460781E+02[ 0.124E+02, 0.168E+02]  d Ewald  = 0.1460779E+02 0.227E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.277317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.878630 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5246: real time    0.5987
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4624.45       4582.41

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3707: real time   15.6019


--------------------------------------- Iteration    380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0590
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7323: real time    3.7326
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8580: real time    3.8812

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4397350E+00  (-0.4205939E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6623079 magnetization 

  free energy =  -0.143671701841E+04  energy without entropy=  -0.143662498855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6421: real time    3.6424
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8037

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7652972E-02  (-0.8213805E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6554353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.1704  2.1704  2.1416  2.0025  1.5495  1.0635  1.0635  1.1051  1.0451  1.0451
  0.8992  0.8992  0.8905  0.6027  0.6027  0.6356  0.6356  0.7208  0.6698  0.2384
  0.4400  0.4400  0.3010  0.3010  0.4179  0.4179  0.5164  0.5164  0.3493  0.3493
  0.4311  0.4311  0.4025  0.4025  0.4148  0.3860

  free energy =  -0.143672467138E+04  energy without entropy=  -0.143663268332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0592
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3920: real time    3.3924
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5290: real time    3.5460

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3487757E-03  (-0.4822335E-03)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6576907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1773  2.1773  2.1833  2.0036  1.5637  1.1464  1.1464  1.1505  1.0052  1.0052
  0.9555  0.9555  0.8712  0.6038  0.6038  0.7443  0.7443  0.6338  0.6338  0.2206
  0.4021  0.4021  0.4406  0.4406  0.2925  0.2925  0.3744  0.3744  0.4990  0.4990
  0.4670  0.4670  0.3142  0.3766  0.3838  0.3838  0.4152

  free energy =  -0.143672502015E+04  energy without entropy=  -0.143663289800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    380(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0642
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1612: real time    2.1615
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2323: real time    2.2535

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3636932E-04  (-0.5602013E-04)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6576907 magnetization 

  free energy =  -0.143672505652E+04  energy without entropy=  -0.143663306148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.83996-17201.12155-17089.69412  -131.72420  -289.49639  -152.90857
  Hartree  2582.24016  2547.40713  2655.14909   -92.08726  -283.34324  -114.42093
  E(xc)   -3989.89540 -3991.22069 -3987.05006     0.80581     0.14412     3.37709
  Local    2272.52756  2356.40216  2134.08016   220.19471   577.91963   258.80951
  n-local -2670.38122 -2670.38122 -2670.38122     0.00000     0.00000     0.00000
  augment  1409.71867  1409.71867  1409.71867     0.00000     0.00000     0.00000
  Kinetic 10498.01315 10493.13913 10494.88838    -9.15722    -1.36766     4.10190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.24853   -31.68785   -28.92058   -11.96816     3.85646    -1.04101
  in kB     -19.35622   -22.50973   -20.54397    -8.50168     2.73946    -0.73949
  external pressure =      -20.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -2.02 kB
  Total+kin.    -1.802      -2.039      -2.219      -8.932       1.998      -0.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.72505652 eV

  energy  without entropy=    -1436.63306148  energy(sigma->0) =    -1436.69439151
 
 d Force = 0.4478941E+00[ 0.308E+00, 0.588E+00]  d Energy = 0.4477393E+00 0.155E-03
 d Force = 0.1425889E+02[ 0.120E+02, 0.165E+02]  d Ewald  = 0.1425878E+02 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.725057  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.326369 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5204: real time    0.5910
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4625.44       4581.84

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3525: real time   15.5673


--------------------------------------- Iteration    381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7298: real time    3.7302
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8797

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4025730E+00  (-0.4127941E-02)
 number of electron     896.0000235 magnetization 
 augmentation part      199.6539590 magnetization 

  free energy =  -0.143712759317E+04  energy without entropy=  -0.143704472906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0083: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7862: real time    3.8050

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7534163E-02  (-0.8129145E-02)
 number of electron     896.0000235 magnetization 
 augmentation part      199.6501847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.1890  2.1890  2.1828  1.9554  1.4879  1.3409  1.3409  1.1629  1.1629  1.0010
  1.0010  0.8565  0.8565  0.8213  0.8213  0.7697  0.7697  0.5907  0.5907  0.4086
  0.4086  0.5368  0.5368  0.2217  0.4505  0.4505  0.5272  0.2954  0.2954  0.3825
  0.3825  0.3144  0.4557  0.3676  0.3676  0.4163  0.4163  0.3925  0.3925

  free energy =  -0.143713512733E+04  energy without entropy=  -0.143705233687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3463: real time    3.3467
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4818: real time    3.5040

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3286111E-03  (-0.4440549E-03)
 number of electron     896.0000235 magnetization 
 augmentation part      199.6507486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.1652  2.1652  2.1196  1.9391  1.4292  1.4292  1.2786  0.8920  0.8920  0.9854
  0.9854  0.9525  0.9525  0.7310  0.7310  0.5396  0.5396  0.4275  0.4275  0.2552
  0.2879  0.2879  0.5145  0.5145  0.5080  0.4664  0.4664  0.4415  0.4415  0.3877
  0.3877  0.3371  0.3594  0.3594  0.3987

  free energy =  -0.143713545595E+04  energy without entropy=  -0.143705261135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    381(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0621
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    2.1633: real time    2.1635
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2267: real time    2.2544

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3585088E-04  (-0.4662611E-04)
 number of electron     896.0000235 magnetization 
 augmentation part      199.6507486 magnetization 

  free energy =  -0.143713549180E+04  energy without entropy=  -0.143705258939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5672: real time    0.5673
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.75922-17208.19814-17089.55184  -134.99885  -283.94625  -155.90654
  Hartree  2572.43061  2541.90364  2656.51257   -90.79819  -281.16930  -114.29580
  E(xc)   -3989.86913 -3990.99753 -3986.92975     0.79302    -0.04291     3.61881
  Local    2288.94891  2368.60506  2131.89466   221.72891   570.70429   261.25787
  n-local -2670.14675 -2670.14675 -2670.14675     0.00000     0.00000     0.00000
  augment  1409.78618  1409.78618  1409.78618     0.00000     0.00000     0.00000
  Kinetic 10497.57046 10491.69651 10494.69102    -9.19798    -1.55038     4.14634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.67041   -32.98251   -29.37538   -12.47309     3.99545    -1.17933
  in kB     -19.65591   -23.42939   -20.86704    -8.86036     2.83820    -0.83775
  external pressure =      -21.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -2.54 kB
  Total+kin.    -2.011      -3.061      -2.556      -9.155       1.845      -0.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.13549180 eV

  energy  without entropy=    -1437.05258939  energy(sigma->0) =    -1437.10785766
 
 d Force = 0.4107149E+00[ 0.271E+00, 0.551E+00]  d Energy = 0.4104353E+00 0.280E-03
 d Force = 0.1385342E+02[ 0.116E+02, 0.161E+02]  d Ewald  = 0.1385323E+02 0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.135492  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.736804 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5220: real time    0.5839
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4626.42       4578.89

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.2811: real time   15.5035


--------------------------------------- Iteration    382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0552
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7172: real time    3.7175
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.8628

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3636160E+00  (-0.3934395E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.6489378 magnetization 

  free energy =  -0.143749907193E+04  energy without entropy=  -0.143742339067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6785: real time    3.6788
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8213: real time    3.8423

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7025094E-02  (-0.7635848E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.6452451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.2314  2.2314  2.0839  1.9270  1.5010  1.5010  1.5182  1.0651  1.0651  0.9253
  0.9253  0.9549  0.9549  0.7540  0.7540  0.7352  0.5427  0.5427  0.4030  0.4030
  0.2488  0.5022  0.5022  0.5342  0.5342  0.4623  0.4623  0.3002  0.3002  0.2975
  0.4874  0.4095  0.4095  0.4078  0.3603  0.3626  0.3649

  free energy =  -0.143750609702E+04  energy without entropy=  -0.143743046793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0655
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3075: real time    3.3079
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4482: real time    3.4679

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3207117E-03  (-0.4142856E-03)
 number of electron     896.0000304 magnetization 
 augmentation part      199.6449571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.2342  2.2342  2.0867  1.8953  1.5546  1.4958  1.4958  0.9845  0.9845  1.0286
  1.0286  0.9598  0.9598  0.7798  0.7798  0.8194  0.5232  0.5232  0.5864  0.5864
  0.3952  0.3952  0.5070  0.5070  0.4722  0.4722  0.2588  0.3059  0.3059  0.2961
  0.3849  0.3849  0.4388  0.4388  0.4427  0.3338  0.3646  0.3646

  free energy =  -0.143750641773E+04  energy without entropy=  -0.143743093497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    382(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0640
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1634: real time    2.1636
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2330: real time    2.2547

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2689072E-04  (-0.4451895E-04)
 number of electron     896.0000304 magnetization 
 augmentation part      199.6449571 magnetization 

  free energy =  -0.143750644462E+04  energy without entropy=  -0.143743088392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5532: real time    0.5535
    STRESS:  cpu time    0.2081: real time    0.2081
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.42473-17215.80987-17089.67694  -137.73435  -279.40151  -158.76542
  Hartree  2563.09303  2536.95049  2657.40562   -89.32191  -279.23997  -114.59296
  E(xc)   -3989.86048 -3990.77053 -3986.85150     0.77266    -0.20597     3.81692
  Local    2303.81265  2380.74477  2130.50125   222.64664   564.62013   264.10548
  n-local -2670.05156 -2670.05156 -2670.05156     0.00000     0.00000     0.00000
  augment  1409.84521  1409.84521  1409.84521     0.00000     0.00000     0.00000
  Kinetic 10497.16963 10490.44914 10494.66843    -9.19659    -1.78122     4.20970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.04772   -34.27382   -29.79096   -12.83356     3.99146    -1.22628
  in kB     -19.92393   -24.34669   -21.16225    -9.11643     2.83537    -0.87110
  external pressure =      -21.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.05 kB
  Total+kin.    -2.176      -4.111      -2.850      -9.300       1.605      -0.833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.50644462 eV

  energy  without entropy=    -1437.43088392  energy(sigma->0) =    -1437.48125772
 
 d Force = 0.3713371E+00[ 0.231E+00, 0.511E+00]  d Energy = 0.3709528E+00 0.384E-03
 d Force = 0.1340286E+02[ 0.112E+02, 0.156E+02]  d Ewald  = 0.1340258E+02 0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.506445  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.107757 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5191: real time    0.5770
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4627.41       4581.98

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3040: real time   15.5369


--------------------------------------- Iteration    383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0585
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7654: real time    3.7658
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8907: real time    3.9136

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3206046E+00  (-0.5117538E-02)
 number of electron     896.0000500 magnetization 
 augmentation part      199.6434252 magnetization 

  free energy =  -0.143782702233E+04  energy without entropy=  -0.143775645383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0599
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6769: real time    3.6773
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8138: real time    3.8313

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9433719E-02  (-0.1002473E-01)
 number of electron     896.0000500 magnetization 
 augmentation part      199.6395699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8322
  2.1868  2.1868  2.0659  1.9075  1.9075  1.5862  1.2762  1.2762  0.9605  0.9605
  0.8208  0.8208  0.8557  0.8557  0.8717  0.6097  0.6097  0.4188  0.4188  0.4974
  0.4974  0.5863  0.2607  0.2607  0.4415  0.4415  0.4659  0.4659  0.3136  0.3136
  0.3913  0.3913  0.3558  0.4348  0.4117

  free energy =  -0.143783645605E+04  energy without entropy=  -0.143776570674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0649
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3802: real time    3.3806
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5195: real time    3.5388

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4182119E-03  (-0.5196714E-03)
 number of electron     896.0000500 magnetization 
 augmentation part      199.6400066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8271
  2.1499  2.1499  2.0667  1.9569  1.9569  1.5248  1.3183  1.3183  0.9635  0.9635
  0.8151  0.8151  0.8643  0.8238  0.8238  0.6966  0.6966  0.6883  0.4293  0.4293
  0.2580  0.2580  0.5178  0.5178  0.4160  0.4160  0.4405  0.4405  0.3134  0.3134
  0.4162  0.4162  0.3557  0.3797  0.4409  0.4239

  free energy =  -0.143783687426E+04  energy without entropy=  -0.143776610995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    383(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0609
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2739: real time    2.2741
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3449: real time    2.3627

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3248722E-04  (-0.5650862E-04)
 number of electron     896.0000500 magnetization 
 augmentation part      199.6400066 magnetization 

  free energy =  -0.143783690675E+04  energy without entropy=  -0.143776629812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5598: real time    0.5602
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.88806-17223.90354-17090.03294  -139.86328  -275.89972  -161.43851
  Hartree  2554.51021  2532.37735  2657.85314   -88.06096  -277.61527  -115.06023
  E(xc)   -3989.87090 -3990.54366 -3986.81325     0.73789    -0.34206     3.97037
  Local    2316.86950  2392.96867  2129.85589   223.27403   559.77047   267.05492
  n-local -2670.06634 -2670.06634 -2670.06634     0.00000     0.00000     0.00000
  augment  1409.90048  1409.90048  1409.90048     0.00000     0.00000     0.00000
  Kinetic 10496.83407 10489.37683 10494.78204    -9.13872    -2.05238     4.27136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.34251   -35.52169   -30.15247   -13.05104     3.86104    -1.20209
  in kB     -20.13333   -25.23312   -21.41905    -9.27091     2.74272    -0.85392
  external pressure =      -22.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.51 kB
  Total+kin.    -2.267      -5.160      -3.091      -9.368       1.292      -0.855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.83690675 eV

  energy  without entropy=    -1437.76629812  energy(sigma->0) =    -1437.81337054
 
 d Force = 0.3306796E+00[ 0.191E+00, 0.471E+00]  d Energy = 0.3304621E+00 0.217E-03
 d Force = 0.1291310E+02[ 0.107E+02, 0.151E+02]  d Ewald  = 0.1291277E+02 0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.836907  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.438219 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5322: real time    0.6043
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4630.08       4581.42

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5186: real time   15.7338


--------------------------------------- Iteration    384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0590
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6861: real time    3.6864
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8348

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2813706E+00  (-0.4465872E-02)
 number of electron     896.0000701 magnetization 
 augmentation part      199.6383250 magnetization 

  free energy =  -0.143811824490E+04  energy without entropy=  -0.143804957433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0562
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    3.6963: real time    3.6966
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8324: real time    3.8474

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8150555E-02  (-0.8733109E-02)
 number of electron     896.0000701 magnetization 
 augmentation part      199.6358034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8291
  2.1502  2.1502  2.0610  1.9954  1.9954  1.4242  1.4242  1.3806  1.1251  1.1251
  0.9247  0.9247  0.8163  0.8163  0.7578  0.7578  0.7729  0.5941  0.5941  0.6240
  0.4130  0.4130  0.4758  0.4758  0.2633  0.2633  0.4465  0.4465  0.3250  0.3250
  0.4239  0.4239  0.4412  0.4412  0.3614  0.3614  0.3724  0.4199

  free energy =  -0.143812639545E+04  energy without entropy=  -0.143805792393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0586
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3406: real time    3.3408
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4778: real time    3.4946

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3407608E-03  (-0.4511336E-03)
 number of electron     896.0000701 magnetization 
 augmentation part      199.6356252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8260
  2.1784  2.1784  2.0505  1.9889  1.9889  1.4384  1.4384  1.2018  1.1387  1.1387
  1.0386  1.0386  0.8577  0.8577  0.7445  0.7445  0.7890  0.5548  0.5548  0.6219
  0.5495  0.5495  0.4029  0.4029  0.4418  0.4418  0.2607  0.2607  0.2834  0.4517
  0.4517  0.3313  0.3632  0.3632  0.4086  0.4086  0.4316  0.4346  0.4346

  free energy =  -0.143812673621E+04  energy without entropy=  -0.143805822455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    384(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2347: real time    2.2350
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2995: real time    2.3325

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3574669E-04  (-0.4741812E-04)
 number of electron     896.0000701 magnetization 
 augmentation part      199.6356252 magnetization 

  free energy =  -0.143812677196E+04  energy without entropy=  -0.143805830437E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.23458-17232.40208-17090.57496  -141.33577  -273.45080  -163.89753
  Hartree  2546.38457  2528.13885  2657.95502   -86.64372  -276.39209  -115.95524
  E(xc)   -3989.89757 -3990.31638 -3986.80827     0.69018    -0.44936     4.08109
  Local    2328.44392  2405.22337  2129.76331   223.20716   556.23613   270.36032
  n-local -2670.20567 -2670.20567 -2670.20567     0.00000     0.00000     0.00000
  augment  1409.96047  1409.96047  1409.96047     0.00000     0.00000     0.00000
  Kinetic 10496.59274 10488.48519 10495.02115    -9.03401    -2.35730     4.30112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.58760   -36.74773   -30.52042   -13.11615     3.58659    -1.11023
  in kB     -20.30743   -26.10405   -21.68043    -9.31717     2.54776    -0.78866
  external pressure =      -22.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -3.95 kB
  Total+kin.    -2.311      -6.218      -3.325      -9.353       0.901      -0.852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.12677196 eV

  energy  without entropy=    -1438.05830437  energy(sigma->0) =    -1438.10394943
 
 d Force = 0.2900381E+00[ 0.151E+00, 0.429E+00]  d Energy = 0.2898652E+00 0.173E-03
 d Force = 0.1238771E+02[ 0.102E+02, 0.146E+02]  d Ewald  = 0.1238733E+02 0.382E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.126772  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.728085 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5239: real time    0.5811
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4626.70       4581.42

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3609: real time   15.5661


--------------------------------------- Iteration    385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0642
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7525: real time    3.7528
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8789: real time    3.9072

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2427063E+00  (-0.3987602E-02)
 number of electron     896.0000730 magnetization 
 augmentation part      199.6338548 magnetization 

  free energy =  -0.143836944248E+04  energy without entropy=  -0.143830093124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0604
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6352: real time    3.6355
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.7895

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7277325E-02  (-0.7867056E-02)
 number of electron     896.0000730 magnetization 
 augmentation part      199.6312349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.1764  2.1764  2.0704  1.7124  1.4485  1.4485  1.2633  1.2633  1.0612  1.0612
  0.7303  0.7303  0.9562  0.8584  0.8584  0.6512  0.6512  0.4758  0.4758  0.3952
  0.3952  0.5441  0.5441  0.5025  0.5025  0.2389  0.2779  0.3195  0.3195  0.4270
  0.4270  0.4195  0.4013  0.4013  0.3718  0.3718

  free energy =  -0.143837671981E+04  energy without entropy=  -0.143830808709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3959: real time    3.3963
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5326: real time    3.5515

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3143248E-03  (-0.4204747E-03)
 number of electron     896.0000730 magnetization 
 augmentation part      199.6301840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1820  2.1820  2.1059  1.6092  1.4792  1.4792  1.3188  1.3188  1.0454  0.9762
  0.9762  0.7408  0.7408  0.8693  0.8693  0.5606  0.5606  0.6196  0.6196  0.3978
  0.3978  0.5664  0.5664  0.4806  0.4806  0.2433  0.2681  0.3027  0.4144  0.4144
  0.4048  0.4048  0.3787  0.3787  0.4321  0.3889  0.3889

  free energy =  -0.143837703413E+04  energy without entropy=  -0.143830855440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    385(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0600
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1919: real time    2.1920
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2632: real time    2.2803

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2490747E-04  (-0.4467618E-04)
 number of electron     896.0000730 magnetization 
 augmentation part      199.6301840 magnetization 

  free energy =  -0.143837705904E+04  energy without entropy=  -0.143830846326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5560: real time    0.5564
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.57986-17241.20596-17091.25438  -142.12337  -272.03602  -166.13271
  Hartree  2538.90352  2524.08268  2657.46485   -85.30841  -275.48981  -117.05830
  E(xc)   -3989.93978 -3990.09656 -3986.83836     0.62854    -0.52214     4.15183
  Local    2338.40777  2417.54510  2130.39880   222.63180   553.94779   273.80236
  n-local -2670.41919 -2670.41919 -2670.41919     0.00000     0.00000     0.00000
  augment  1410.00899  1410.00899  1410.00899     0.00000     0.00000     0.00000
  Kinetic 10496.40716 10487.72460 10495.31330    -8.90189    -2.68666     4.28346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.84286   -37.99182   -30.95747   -13.07334     3.21316    -0.95336
  in kB     -20.48876   -26.98780   -21.99089    -9.28675     2.28249    -0.67723
  external pressure =      -23.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -4.42 kB
  Total+kin.    -2.351      -7.312      -3.596      -9.287       0.466      -0.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.37705904 eV

  energy  without entropy=    -1438.30846326  energy(sigma->0) =    -1438.35419378
 
 d Force = 0.2507634E+00[ 0.112E+00, 0.389E+00]  d Energy = 0.2502871E+00 0.476E-03
 d Force = 0.1182909E+02[ 0.964E+01, 0.140E+02]  d Ewald  = 0.1182868E+02 0.407E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.377059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.978372 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5237: real time    0.5817
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4625.86       4583.95

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3756: real time   15.5844


--------------------------------------- Iteration    386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0580
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7261: real time    3.7265
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8511: real time    3.8734

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2039362E+00  (-0.4980955E-02)
 number of electron     896.0000546 magnetization 
 augmentation part      199.6279822 magnetization 

  free energy =  -0.143858097031E+04  energy without entropy=  -0.143850968324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0591
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6446: real time    3.6450
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7792: real time    3.7994

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8515606E-02  (-0.9093569E-02)
 number of electron     896.0000547 magnetization 
 augmentation part      199.6254450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.1762  2.1762  2.0694  1.6539  1.5203  1.5203  1.2489  1.2489  1.1610  1.1610
  1.0018  1.0018  0.8075  0.8075  0.8962  0.6719  0.6719  0.4328  0.4328  0.1906
  0.5732  0.5732  0.4123  0.4123  0.5563  0.5563  0.4868  0.4868  0.2886  0.4174
  0.4174  0.3408  0.3408  0.3283  0.4486  0.3664  0.4050  0.4024  0.4024

  free energy =  -0.143858948592E+04  energy without entropy=  -0.143851840980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0591
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4103: real time    3.4107
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5391: real time    3.5647

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3787335E-03  (-0.4738791E-03)
 number of electron     896.0000547 magnetization 
 augmentation part      199.6253975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2050  2.2050  1.9334  1.5755  1.5755  1.5137  1.2391  1.2391  1.0550  1.0550
  0.9580  0.8168  0.8168  0.6182  0.6182  0.7289  0.1679  0.4682  0.4682  0.5746
  0.3996  0.3996  0.5072  0.5072  0.3809  0.3809  0.2885  0.4069  0.4069  0.3418
  0.4685  0.3657  0.4276  0.4065  0.4065

  free energy =  -0.143858986465E+04  energy without entropy=  -0.143851881849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    386(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0619
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1495: real time    2.1499
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2212: real time    2.2397

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2816811E-04  (-0.4871757E-04)
 number of electron     896.0000547 magnetization 
 augmentation part      199.6253975 magnetization 

  free energy =  -0.143858989282E+04  energy without entropy=  -0.143851901654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5509: real time    0.5510
    STRESS:  cpu time    0.2034: real time    0.2035
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.06337-17250.19461-17092.01983  -142.22032  -271.60618  -168.15057
  Hartree  2531.99960  2520.18247  2656.68531   -83.84633  -274.76485  -118.41069
  E(xc)   -3989.99587 -3989.88467 -3986.90058     0.55626    -0.56084     4.18185
  Local    2346.93613  2429.87509  2131.40996   221.33119   552.71101   277.41048
  n-local -2670.62407 -2670.62407 -2670.62407     0.00000     0.00000     0.00000
  augment  1410.04582  1410.04582  1410.04582     0.00000     0.00000     0.00000
  Kinetic 10496.26404 10487.08092 10495.62585    -8.77053    -3.02193     4.21391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.06919   -39.15051   -31.40901   -12.94973     2.75721    -0.75501
  in kB     -20.64953   -27.81089   -22.31165    -9.19895     1.95861    -0.53633
  external pressure =      -23.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.86 kB
  Total+kin.    -2.360      -8.364      -3.867      -9.186       0.003      -0.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.58989282 eV

  energy  without entropy=    -1438.51901654  energy(sigma->0) =    -1438.56626739
 
 d Force = 0.2133570E+00[ 0.758E-01, 0.351E+00]  d Energy = 0.2128338E+00 0.523E-03
 d Force = 0.1123831E+02[ 0.905E+01, 0.134E+02]  d Ewald  = 0.1123788E+02 0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.589893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.191205 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5199: real time    0.5839
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4629.09       4582.83

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3078: real time   15.5234


--------------------------------------- Iteration    387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0580
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7423: real time    3.7426
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8677: real time    3.8894

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1696945E+00  (-0.4938070E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.6219593 magnetization 

  free energy =  -0.143875955911E+04  energy without entropy=  -0.143868473066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0611
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6318: real time    3.6321
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7599: real time    3.7868

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8259209E-02  (-0.8840063E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.6213644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2166  2.2166  2.0002  1.6175  1.6175  1.4578  1.1994  1.1994  1.1477  1.1477
  0.9219  0.7081  0.7081  0.8200  0.8200  0.1648  0.6681  0.6681  0.4390  0.4390
  0.5110  0.5110  0.5770  0.5770  0.3183  0.3183  0.2988  0.4168  0.4168  0.3953
  0.3953  0.3748  0.3748  0.3756  0.4450  0.4450  0.4169

  free energy =  -0.143876781832E+04  energy without entropy=  -0.143869294211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4201: real time    3.4204
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5589: real time    3.5789

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3769863E-03  (-0.4736633E-03)
 number of electron     896.0000303 magnetization 
 augmentation part      199.6211149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.2055  2.2055  2.0178  1.6596  1.6596  1.4699  1.1797  1.1797  1.1616  1.1616
  0.7871  0.7871  0.8997  0.7855  0.7855  0.7527  0.7527  0.1716  0.4887  0.4887
  0.6285  0.4345  0.4345  0.2535  0.5471  0.4975  0.4975  0.3104  0.3104  0.3839
  0.3839  0.4124  0.4124  0.4296  0.3709  0.3709  0.4062  0.3810

  free energy =  -0.143876819530E+04  energy without entropy=  -0.143869316103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    387(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0663
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1619: real time    2.1622
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2242: real time    2.2563

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3822224E-04  (-0.4698178E-04)
 number of electron     896.0000303 magnetization 
 augmentation part      199.6211149 magnetization 

  free energy =  -0.143876823353E+04  energy without entropy=  -0.143869313461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.84078-17259.23132-17092.82016  -141.64870  -272.08379  -169.97186
  Hartree  2525.59442  2516.94347  2655.64735   -82.60419  -274.19276  -120.10224
  E(xc)   -3990.05755 -3989.67330 -3986.98062     0.47590    -0.56617     4.17424
  Local    2354.30467  2441.60534  2132.76120   219.71570   552.39042   281.30795
  n-local -2670.81681 -2670.81681 -2670.81681     0.00000     0.00000     0.00000
  augment  1410.10187  1410.10187  1410.10187     0.00000     0.00000     0.00000
  Kinetic 10496.13419 10486.54624 10495.93178    -8.65714    -3.35008     4.07191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.21147   -40.15599   -31.80688   -12.71845     2.19763    -0.52000
  in kB     -20.75061   -28.52514   -22.59428    -9.03465     1.56110    -0.36939
  external pressure =      -23.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -5.24 kB
  Total+kin.    -2.302      -9.323      -4.089      -9.029      -0.500      -0.748


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.76823353 eV

  energy  without entropy=    -1438.69313461  energy(sigma->0) =    -1438.74320055
 
 d Force = 0.1789963E+00[ 0.431E-01, 0.315E+00]  d Energy = 0.1783407E+00 0.656E-03
 d Force = 0.1061464E+02[ 0.844E+01, 0.128E+02]  d Ewald  = 0.1061420E+02 0.443E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.768234  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.369546 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5290: real time    0.5923
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4630.92       4584.80

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3516: real time   15.5770


--------------------------------------- Iteration    388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0580
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7531: real time    3.7534
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8799: real time    3.9016

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1399929E+00  (-0.4035061E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.6196050 magnetization 

  free energy =  -0.143890818822E+04  energy without entropy=  -0.143882777308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6588: real time    3.6591
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8144

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7389141E-02  (-0.7981030E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.6167634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.1791  2.1791  1.7466  1.7466  1.4739  1.3465  1.3465  1.0818  1.0516  1.0516
  0.9121  0.9121  0.7674  0.7674  0.7589  0.1340  0.5610  0.5610  0.4547  0.4547
  0.4503  0.4503  0.5287  0.5287  0.3198  0.3198  0.4694  0.4694  0.4214  0.4214
  0.4614  0.3236  0.3622  0.3622  0.3812

  free energy =  -0.143891557737E+04  energy without entropy=  -0.143883541641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0602
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4109: real time    3.4112
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5476: real time    3.5655

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3406906E-03  (-0.4170181E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.6174293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.1627  2.1627  1.8883  1.6975  1.6975  1.3250  1.3250  1.1049  1.1049  0.9636
  0.9636  0.9756  0.7164  0.7164  0.7613  0.7613  0.1224  0.6677  0.5197  0.5197
  0.4524  0.4524  0.5401  0.3108  0.3108  0.4743  0.4743  0.4122  0.4122  0.4171
  0.4171  0.4386  0.3333  0.3619  0.3619  0.3797

  free energy =  -0.143891591806E+04  energy without entropy=  -0.143883594640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    388(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0664
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.1435: real time    2.1437
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2171: real time    2.2370

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2850675E-04  (-0.4390044E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.6174293 magnetization 

  free energy =  -0.143891594656E+04  energy without entropy=  -0.143883594931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.07894-17268.16149-17093.60675  -140.45738  -273.36584  -171.62862
  Hartree  2519.59342  2514.03697  2654.29715   -81.26796  -273.70140  -122.04603
  E(xc)   -3990.11904 -3989.46780 -3987.07885     0.39213    -0.53911     4.13088
  Local    2360.70613  2452.85881  2134.40694   217.48325   552.86156   285.39835
  n-local -2670.96522 -2670.96522 -2670.96522     0.00000     0.00000     0.00000
  augment  1410.16867  1410.16867  1410.16867     0.00000     0.00000     0.00000
  Kinetic 10495.97107 10486.11104 10496.21169    -8.59282    -3.65056     3.86653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.35538   -41.05049   -32.19784   -12.44279     1.60466    -0.27888
  in kB     -20.85284   -29.16055   -22.87200    -8.83884     1.13988    -0.19811
  external pressure =      -24.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -5.58 kB
  Total+kin.    -2.240     -10.214      -4.298      -8.855      -0.993      -0.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.91594656 eV

  energy  without entropy=    -1438.83594931  energy(sigma->0) =    -1438.88928081
 
 d Force = 0.1485321E+00[ 0.141E-01, 0.283E+00]  d Energy = 0.1477130E+00 0.819E-03
 d Force = 0.9955436E+01[ 0.778E+01, 0.121E+02]  d Ewald  = 0.9954960E+01 0.477E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.915947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.517259 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5290: real time    0.5979
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4631.48       4586.06

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3694: real time   15.5828


--------------------------------------- Iteration    389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0592
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7101: real time    3.7104
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8367: real time    3.8591

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1133053E+00  (-0.4405739E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.6153634 magnetization 

  free energy =  -0.143902922335E+04  energy without entropy=  -0.143894483854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0621
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6498: real time    3.6500
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8078

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7635533E-02  (-0.8234060E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.6140545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2498  2.1156  1.7864  1.7864  1.6830  1.6830  1.3058  1.0865  1.0865  0.9986
  0.9986  0.9723  0.7280  0.7280  0.8295  0.8295  0.7306  0.5325  0.5325  0.5208
  0.5208  0.2154  0.3041  0.3041  0.4307  0.4307  0.5156  0.4471  0.4471  0.4114
  0.4114  0.4637  0.4637  0.3350  0.3350  0.3456  0.3939  0.3939

  free energy =  -0.143903685888E+04  energy without entropy=  -0.143895235769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0650
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.2920: real time    3.2924
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4246: real time    3.4555

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3326878E-03  (-0.4285253E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.6154584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.2710  2.0257  1.9164  1.9164  1.7525  1.7525  1.1615  1.1615  1.0621  1.0621
  0.9776  0.9776  0.7264  0.7264  0.8165  0.8165  0.8351  0.2764  0.2764  0.5594
  0.5594  0.4931  0.4931  0.4436  0.4436  0.2648  0.5304  0.5029  0.5029  0.3329
  0.3329  0.4190  0.4190  0.4105  0.4105  0.4391  0.3367  0.3834  0.3834

  free energy =  -0.143903719157E+04  energy without entropy=  -0.143895270615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    389(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0601
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1572: real time    2.1575
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2287: real time    2.2457

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3438417E-04  (-0.4793502E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.6154584 magnetization 

  free energy =  -0.143903722595E+04  energy without entropy=  -0.143895264743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5667: real time    0.5668
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.95018-17276.81988-17094.33689  -138.72148  -275.32783  -173.15906
  Hartree  2514.18158  2511.51868  2652.88455   -80.07268  -273.49733  -124.34032
  E(xc)   -3990.16580 -3989.25849 -3987.17763     0.30884    -0.48040     4.05433
  Local    2366.21074  2463.50424  2136.14585   214.96482   554.22552   289.82530
  n-local -2671.04915 -2671.04915 -2671.04915     0.00000     0.00000     0.00000
  augment  1410.28455  1410.28455  1410.28455     0.00000     0.00000     0.00000
  Kinetic 10495.74695 10485.79465 10496.45533    -8.60137    -3.92876     3.59416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.37278   -41.65688   -32.42488   -12.12188     0.99120    -0.02560
  in kB     -20.86519   -29.59131   -23.03328    -8.61088     0.70410    -0.01818
  external pressure =      -24.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.79 kB
  Total+kin.    -2.088     -10.908      -4.381      -8.662      -1.464      -0.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.03722595 eV

  energy  without entropy=    -1438.95264743  energy(sigma->0) =    -1439.00903311
 
 d Force = 0.1218796E+00[-0.112E-01, 0.255E+00]  d Energy = 0.1212794E+00 0.600E-03
 d Force = 0.9260182E+01[ 0.709E+01, 0.114E+02]  d Ewald  = 0.9259676E+01 0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.037226  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.638539 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5302: real time    0.5851
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4633.17       4586.06

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2216: real time   15.4337


--------------------------------------- Iteration    390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0747
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.7062: real time    3.7069
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8369: real time    3.8756

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9080135E-01  (-0.5474819E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6172031 magnetization 

  free energy =  -0.143912799292E+04  energy without entropy=  -0.143904092349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0571: real time    0.0759
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5770: real time    3.5774
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7295: real time    3.7494

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7974580E-02  (-0.8620544E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6136695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1671  1.9248  1.9248  1.8898  1.6773  1.3977  1.3977  1.1188  0.9312  0.9312
  0.7432  0.7432  0.8960  0.8960  0.8585  0.7345  0.7345  0.5617  0.5617  0.3027
  0.3027  0.2894  0.2894  0.4648  0.4648  0.3899  0.3899  0.5122  0.4171  0.4171
  0.4597  0.4597  0.3333  0.3632  0.4237  0.3991

  free energy =  -0.143913596750E+04  energy without entropy=  -0.143904887099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0626
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4259: real time    3.4264
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5590: real time    3.5858

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3541861E-03  (-0.4837491E-03)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6148968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1532  2.0211  2.0211  1.8341  1.6262  1.3981  1.3981  0.7465  0.7465  0.9157
  0.9157  0.9918  0.9918  0.9207  0.9207  0.7305  0.7305  0.5921  0.5921  0.2755
  0.2755  0.4678  0.4678  0.3131  0.3131  0.5375  0.4049  0.4049  0.4190  0.4190
  0.3135  0.4384  0.4384  0.4345  0.4345  0.3718  0.3718

  free energy =  -0.143913632169E+04  energy without entropy=  -0.143904920543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    390(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0621
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1559: real time    2.1561
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2181: real time    2.2454

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2048349E-04  (-0.5191155E-04)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6148968 magnetization 

  free energy =  -0.143913634217E+04  energy without entropy=  -0.143904923249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.62572-17285.03399-17094.97435  -136.54029  -277.82902  -174.60628
  Hartree  2509.13508  2509.48429  2651.17220   -79.04339  -273.10987  -126.85152
  E(xc)   -3990.20324 -3989.05509 -3987.28572     0.23004    -0.38917     3.94912
  Local    2371.11380  2473.21455  2138.12262   212.26616   555.88203   294.48127
  n-local -2671.05876 -2671.05876 -2671.05876     0.00000     0.00000     0.00000
  augment  1410.42776  1410.42776  1410.42776     0.00000     0.00000     0.00000
  Kinetic 10495.43546 10485.58111 10496.66177    -8.68697    -4.18428     3.25659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.40709   -42.07159   -32.56594   -11.77446     0.36968     0.22918
  in kB     -20.88956   -29.88590   -23.13348    -8.36408     0.26260     0.16280
  external pressure =      -24.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.94 kB
  Total+kin.    -1.950     -11.469      -4.395      -8.456      -1.905      -0.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.13634217 eV

  energy  without entropy=    -1439.04923249  energy(sigma->0) =    -1439.10730561
 
 d Force = 0.9924412E-01[-0.323E-01, 0.231E+00]  d Energy = 0.9911622E-01 0.128E-03
 d Force = 0.8527910E+01[ 0.636E+01, 0.107E+02]  d Ewald  = 0.8527354E+01 0.556E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.136342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.737655 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5255: real time    0.5933
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4631.62       4585.92

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2792: real time   15.5279


--------------------------------------- Iteration    391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0643
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.7650: real time    3.7654
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8915: real time    3.9209

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7060256E-01  (-0.7248715E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6156754 magnetization 

  free energy =  -0.143920692425E+04  energy without entropy=  -0.143912021509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0623: real time    0.0920
    SETDIJ:  cpu time    0.0253: real time    0.0262
     EDDAV:  cpu time    3.5886: real time    3.5891
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7456: real time    3.7772

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9164642E-02  (-0.9843308E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6119011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1843  2.0399  2.0399  1.9365  1.6251  1.3878  1.3878  1.0542  1.0542  0.9172
  0.9172  0.9378  0.7050  0.7050  0.8267  0.8267  0.8345  0.8345  0.5258  0.5258
  0.6018  0.3230  0.3230  0.5434  0.5434  0.4930  0.4930  0.2714  0.2714  0.4814
  0.3928  0.3928  0.4151  0.4151  0.3175  0.3857  0.3857  0.3446  0.3718

  free energy =  -0.143921608889E+04  energy without entropy=  -0.143912976003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0607
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4960: real time    3.4964
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6359: real time    3.6535

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4388011E-03  (-0.5548697E-03)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6129654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.1675  2.0055  2.0055  1.6453  1.4803  1.3103  1.0918  1.0918  1.0122  1.0122
  0.8565  0.8565  0.8675  0.7680  0.7680  0.6623  0.6623  0.5260  0.5260  0.5172
  0.5172  0.4201  0.4201  0.4344  0.4344  0.2869  0.2869  0.2999  0.2999  0.4329
  0.4329  0.4005  0.4005  0.3457  0.3839

  free energy =  -0.143921652769E+04  energy without entropy=  -0.143913017034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    391(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2651: real time    2.2659
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3361: real time    2.3565

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2365185E-04  (-0.6828802E-04)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6129654 magnetization 

  free energy =  -0.143921655134E+04  energy without entropy=  -0.143913024854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1975: real time    0.1976
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.26989-17292.63107-17095.49344  -134.03281  -280.71462  -176.01305
  Hartree  2504.09562  2507.99284  2649.26400   -78.09126  -272.76187  -129.64646
  E(xc)   -3990.24626 -3988.88026 -3987.41933     0.15978    -0.26679     3.81702
  Local    2375.85469  2481.63957  2140.09413   209.38994   557.93121   299.43792
  n-local -2670.94453 -2670.94453 -2670.94453     0.00000     0.00000     0.00000
  augment  1410.54090  1410.54090  1410.54090     0.00000     0.00000     0.00000
  Kinetic 10494.98523 10485.45034 10496.80094    -8.87073    -4.41246     2.87206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.61571   -42.46368   -32.78880   -11.44507    -0.22454     0.46749
  in kB     -21.03776   -30.16443   -23.29179    -8.13010    -0.15950     0.33209
  external pressure =      -24.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.14 kB
  Total+kin.    -1.942     -12.013      -4.458      -8.265      -2.290      -0.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.21655134 eV

  energy  without entropy=    -1439.13024854  energy(sigma->0) =    -1439.18778374
 
 d Force = 0.8037158E-01[-0.502E-01, 0.211E+00]  d Energy = 0.8020917E-01 0.162E-03
 d Force = 0.7760833E+01[ 0.560E+01, 0.992E+01]  d Ewald  = 0.7760239E+01 0.595E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.216551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.817864 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5251: real time    0.5829
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4633.73       4582.55

    ORTHCH:  cpu time    0.2504: real time    0.2505
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5442: real time   15.7574


--------------------------------------- Iteration    392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0594
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8037: real time    3.8042
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9329: real time    3.9557

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5476321E-01  (-0.5880949E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6104222 magnetization 

  free energy =  -0.143927129090E+04  energy without entropy=  -0.143918995283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5765: real time    3.5769
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7179: real time    3.7362

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8960398E-02  (-0.9570470E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6073445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2075  2.0423  2.0423  1.6019  1.6019  1.3474  1.3474  1.1875  1.0484  1.0484
  0.9207  0.9207  0.8772  0.7133  0.7133  0.7774  0.7774  0.5515  0.5515  0.5738
  0.5537  0.2790  0.2790  0.4268  0.4268  0.4488  0.4488  0.4370  0.4370  0.3090
  0.3090  0.4573  0.4573  0.3937  0.3937  0.3657  0.3751

  free energy =  -0.143928025130E+04  energy without entropy=  -0.143919876072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0633
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5104: real time    3.5108
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6538: real time    3.6709

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3930832E-03  (-0.5524209E-03)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6089935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.2147  2.0310  2.0310  1.7274  1.5465  1.3975  1.3975  1.1835  1.1176  1.1176
  0.9439  0.9439  0.8618  0.7958  0.7958  0.6904  0.6904  0.5743  0.5743  0.5035
  0.5035  0.5796  0.5462  0.4369  0.4369  0.3635  0.3635  0.2973  0.2973  0.2804
  0.4130  0.4130  0.4291  0.4291  0.3734  0.3734  0.3958  0.3958

  free energy =  -0.143928064438E+04  energy without entropy=  -0.143919924548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    392(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0601
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time    2.2118: real time    2.2120
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2833: real time    2.2996

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1824149E-04  (-0.6643312E-04)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6089935 magnetization 

  free energy =  -0.143928066262E+04  energy without entropy=  -0.143919921335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0389: real time    0.0390
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0433: real time    0.0434
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.03549-17299.43965-17095.87712  -131.33435  -283.82382  -177.41760
  Hartree  2499.75123  2506.98322  2647.20074   -77.29009  -272.41869  -132.50977
  E(xc)   -3990.29862 -3988.73652 -3987.58046     0.09498    -0.11403     3.65922
  Local    2379.97559  2488.84840  2142.10125   206.43886   560.22297   304.46732
  n-local -2670.75871 -2670.75871 -2670.75871     0.00000     0.00000     0.00000
  augment  1410.61864  1410.61864  1410.61864     0.00000     0.00000     0.00000
  Kinetic 10494.43032 10485.39654 10496.89170    -9.11770    -4.62450     2.45503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.94853   -42.71958   -33.03545   -11.20830    -0.75808     0.65420
  in kB     -21.27418   -30.34620   -23.46700    -7.96191    -0.53850     0.46472
  external pressure =      -25.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.34 kB
  Total+kin.    -2.030     -12.456      -4.532      -8.137      -2.597      -0.754


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.28066262 eV

  energy  without entropy=    -1439.19921335  energy(sigma->0) =    -1439.25351286
 
 d Force = 0.6432342E-01[-0.655E-01, 0.194E+00]  d Energy = 0.6411128E-01 0.212E-03
 d Force = 0.6958467E+01[ 0.480E+01, 0.912E+01]  d Ewald  = 0.6957820E+01 0.647E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.280663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.881975 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5231: real time    0.5843
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4634.72       4581.42

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5406: real time   15.7387


--------------------------------------- Iteration    393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.7549: real time    3.7554
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    3.9083

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4166599E-01  (-0.5044633E-02)
 number of electron     896.0000348 magnetization 
 augmentation part      199.6058498 magnetization 

  free energy =  -0.143932231037E+04  energy without entropy=  -0.143924951237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0644
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6215: real time    3.6219
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0633: real time    0.0636
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    3.7848

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8083186E-02  (-0.8885237E-02)
 number of electron     896.0000348 magnetization 
 augmentation part      199.6040303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8154
  2.1350  2.0391  2.0391  1.8015  1.7473  1.3450  1.3450  1.2918  1.1588  1.1588
  0.8216  0.8216  0.6376  0.6376  0.6745  0.6745  0.6694  0.5319  0.5319  0.5439
  0.4331  0.4331  0.2894  0.2894  0.4156  0.4156  0.4622  0.4622  0.3199  0.3605
  0.3605  0.4078  0.4078  0.4387  0.4387

  free energy =  -0.143933039355E+04  energy without entropy=  -0.143925764973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.4737: real time    3.4742
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0635
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6165: real time    3.6351

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3137223E-03  (-0.5332303E-03)
 number of electron     896.0000348 magnetization 
 augmentation part      199.6042213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.2073  2.0426  2.0426  2.0074  1.6987  1.2876  1.2876  1.3129  1.2392  1.2392
  0.8347  0.8347  0.8352  0.6569  0.6569  0.5738  0.5738  0.6009  0.6009  0.4548
  0.4548  0.5518  0.3499  0.3499  0.4296  0.4296  0.4534  0.4534  0.2975  0.4354
  0.4021  0.4021  0.3780  0.3780  0.3306  0.3467

  free energy =  -0.143933070727E+04  energy without entropy=  -0.143925793127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    393(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.2813: real time    2.2817
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3538: real time    2.3703

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.2845438E-05  (-0.6476947E-04)
 number of electron     896.0000348 magnetization 
 augmentation part      199.6042213 magnetization 

  free energy =  -0.143933070443E+04  energy without entropy=  -0.143925797013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.06130-17305.29597-17096.11700  -128.58865  -286.99551  -178.85186
  Hartree  2495.36159  2506.75626  2645.33560   -76.78595  -271.83915  -135.65149
  E(xc)   -3990.33851 -3988.61111 -3987.74836     0.04071     0.05987     3.47753
  Local    2384.37492  2494.31084  2143.83071   203.78822   562.32828   309.82115
  n-local -2670.52777 -2670.52777 -2670.52777     0.00000     0.00000     0.00000
  augment  1410.70082  1410.70082  1410.70082     0.00000     0.00000     0.00000
  Kinetic 10493.80559 10485.38362 10496.97191    -9.42130    -4.80306     2.03264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.31614   -42.91479   -33.18557   -10.96697    -1.24957     0.82798
  in kB     -21.53532   -30.48487   -23.57364    -7.79048    -0.88764     0.58816
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.51 kB
  Total+kin.    -2.156     -12.850      -4.530      -7.998      -2.842      -0.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.33070443 eV

  energy  without entropy=    -1439.25797013  energy(sigma->0) =    -1439.30645966
 
 d Force = 0.5046597E-01[-0.788E-01, 0.180E+00]  d Energy = 0.5004181E-01 0.424E-03
 d Force = 0.6122586E+01[ 0.397E+01, 0.828E+01]  d Ewald  = 0.6121889E+01 0.697E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.330704  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.932017 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5254: real time    0.5838
    FEWALD:  cpu time    0.0091: real time    0.0091

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4637.53       4580.02

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5723: real time   15.7788


--------------------------------------- Iteration    394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0613
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7057: real time    3.7062
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8349: real time    3.8597

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2782937E-01  (-0.6213224E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6031881 magnetization 

  free energy =  -0.143935853664E+04  energy without entropy=  -0.143929717013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5488: real time    3.5494
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6819: real time    3.7162

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8596926E-02  (-0.9280708E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6054983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  2.2952  2.0632  2.0632  2.0578  1.6498  1.6498  1.2898  1.2898  1.3141  1.1689
  0.9129  0.9129  0.8641  0.6758  0.6758  0.7019  0.6031  0.6031  0.5252  0.5252
  0.5619  0.4925  0.4925  0.3823  0.3823  0.4783  0.4783  0.4194  0.4194  0.2946
  0.2946  0.4222  0.3929  0.3929  0.3412  0.3412  0.3790  0.3790

  free energy =  -0.143936713357E+04  energy without entropy=  -0.143930561593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0651
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.5551: real time    3.5556
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6865: real time    3.7174

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3426461E-03  (-0.5977574E-03)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6016457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8233
  2.2922  2.1319  2.0653  2.0653  1.7576  1.7576  1.4707  1.2815  1.2815  1.0985
  0.9193  0.9193  0.7961  0.7961  0.6769  0.6769  0.6769  0.6769  0.5201  0.5201
  0.4759  0.4759  0.5691  0.3847  0.3847  0.4176  0.4176  0.2713  0.4533  0.4533
  0.4621  0.4621  0.3112  0.3112  0.3428  0.3428  0.3903  0.3903  0.4108

  free energy =  -0.143936747622E+04  energy without entropy=  -0.143930598177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    394(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0617
    SETDIJ:  cpu time    0.0247: real time    0.0251
     EDDAV:  cpu time    2.3044: real time    2.3046
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3760: real time    2.3937

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2464751E-04  (-0.7512584E-04)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6016457 magnetization 

  free energy =  -0.143936750086E+04  energy without entropy=  -0.143930587606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.47055-17310.04497-17096.21148  -125.94325  -290.07241  -180.33823
  Hartree  2491.42037  2507.14477  2643.10430   -76.46092  -271.21876  -138.99229
  E(xc)   -3990.37052 -3988.51097 -3987.93099     0.00140     0.25200     3.28118
  Local    2388.66456  2498.08281  2145.83010   201.45931   564.27849   315.45867
  n-local -2670.23005 -2670.23005 -2670.23005     0.00000     0.00000     0.00000
  augment  1410.79145  1410.79145  1410.79145     0.00000     0.00000     0.00000
  Kinetic 10493.12251 10485.40602 10497.06365    -9.76867    -4.92846     1.59482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.70369   -42.99242   -33.21449   -10.71213    -1.68914     1.00416
  in kB     -21.81062   -30.54001   -23.59418    -7.60945    -1.19989     0.71332
  external pressure =      -25.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.63 kB
  Total+kin.    -2.312     -13.149      -4.435      -7.837      -3.020      -0.874


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36750086 eV

  energy  without entropy=    -1439.30587606  energy(sigma->0) =    -1439.34695926
 
 d Force = 0.3715091E-01[-0.927E-01, 0.167E+00]  d Energy = 0.3679644E-01 0.354E-03
 d Force = 0.5253412E+01[ 0.310E+01, 0.741E+01]  d Ewald  = 0.5252665E+01 0.748E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.367501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.968813 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5296: real time    0.6194
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4638.80       4584.94

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5128: real time   15.7811


--------------------------------------- Iteration    395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0588
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.7551: real time    3.7555
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8854: real time    3.9074

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1475915E-01  (-0.6865696E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.6034931 magnetization 

  free energy =  -0.143938223536E+04  energy without entropy=  -0.143933276354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5864: real time    3.5868
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7225: real time    3.7442

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8629842E-02  (-0.9327018E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.5999402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.3495  2.2227  1.9496  1.9496  1.6091  1.4103  1.3115  1.3115  1.1766  1.1766
  0.8022  0.8022  0.7068  0.7068  0.5639  0.5639  0.6519  0.5235  0.5235  0.2464
  0.4535  0.4535  0.3635  0.3635  0.5191  0.5191  0.4243  0.4243  0.3144  0.3144
  0.3804  0.3804  0.3599  0.3599  0.4429  0.4160

  free energy =  -0.143939086521E+04  energy without entropy=  -0.143934137242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0625
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3682: real time    3.3689
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5074: real time    3.5276

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4118823E-03  (-0.5217236E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.6003970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.2649  2.2649  1.9078  1.9078  1.6991  1.5729  1.3793  1.3793  1.1596  1.1596
  0.8657  0.8657  0.6868  0.6868  0.6152  0.6152  0.6419  0.4958  0.4958  0.4865
  0.4865  0.3493  0.3493  0.4363  0.4363  0.5026  0.5026  0.3047  0.3047  0.3101
  0.4255  0.4255  0.3789  0.3789  0.3868  0.3538  0.3538

  free energy =  -0.143939127709E+04  energy without entropy=  -0.143934177654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    395(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0712
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1144: real time    2.1147
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.1913: real time    2.2136

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4417017E-04  (-0.5468410E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.6003970 magnetization 

  free energy =  -0.143939132126E+04  energy without entropy=  -0.143934189474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5616: real time    0.5617
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.36538-17313.54601-17096.16916  -123.54245  -292.90699  -181.89164
  Hartree  2487.43582  2508.17169  2641.13782   -76.45674  -270.21983  -142.51317
  E(xc)   -3990.39678 -3988.43714 -3988.12914    -0.02795     0.46125     3.06563
  Local    2393.43753  2500.03179  2147.44963   199.62195   565.63734   321.28256
  n-local -2669.91722 -2669.91722 -2669.91722     0.00000     0.00000     0.00000
  augment  1410.87889  1410.87889  1410.87889     0.00000     0.00000     0.00000
  Kinetic 10492.44507 10485.48576 10497.17800   -10.09708    -5.01520     1.19622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.11356   -42.96371   -33.20265   -10.50227    -2.04343     1.13959
  in kB     -22.10177   -30.51962   -23.58578    -7.46037    -1.45157     0.80952
  external pressure =      -25.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.72 kB
  Total+kin.    -2.501     -13.360      -4.306      -7.694      -3.110      -0.953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.39132126 eV

  energy  without entropy=    -1439.34189474  energy(sigma->0) =    -1439.37484575
 
 d Force = 0.2393055E-01[-0.106E+00, 0.154E+00]  d Energy = 0.2382040E-01 0.110E-03
 d Force = 0.4354269E+01[ 0.221E+01, 0.650E+01]  d Ewald  = 0.4353482E+01 0.787E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1137


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.391321  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.992634 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5202: real time    0.6486
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4636.97       4581.28

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.2336: real time   15.5209


--------------------------------------- Iteration    396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0634
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7648: real time    3.7652
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8917: real time    3.9188

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3456007E-02  (-0.5142216E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.6018772 magnetization 

  free energy =  -0.143939473310E+04  energy without entropy=  -0.143935682672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5997: real time    3.6001
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7280: real time    3.7571

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6737773E-02  (-0.7418177E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5991495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.3040  2.3040  1.9268  1.9268  1.6653  1.6653  1.4509  1.4509  1.1856  1.1856
  0.9573  0.9573  0.7012  0.7012  0.6978  0.6978  0.5545  0.5545  0.6543  0.4985
  0.4985  0.3971  0.3971  0.5418  0.4422  0.4422  0.3052  0.3052  0.4659  0.4585
  0.4585  0.3912  0.3912  0.3082  0.4014  0.4014  0.3561  0.3561  0.3730

  free energy =  -0.143940147087E+04  energy without entropy=  -0.143936373945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0624
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.4174: real time    3.4177
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5479: real time    3.5761

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3122953E-03  (-0.4124717E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5995485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.3274  2.3274  1.8768  1.8768  1.6200  1.6200  1.2871  1.2871  1.1155  1.1155
  0.9418  0.8106  0.8106  0.5754  0.5754  0.5081  0.5081  0.5996  0.5996  0.3624
  0.3624  0.4867  0.4867  0.4631  0.4631  0.4775  0.3905  0.3905  0.3050  0.3275
  0.3275  0.3621  0.3621  0.4026  0.3619

  free energy =  -0.143940178316E+04  energy without entropy=  -0.143936393346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    396(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0625
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1028: real time    2.1030
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1743: real time    2.1924

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1929425E-04  (-0.4165077E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5995485 magnetization 

  free energy =  -0.143940180246E+04  energy without entropy=  -0.143936396466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5676: real time    0.5680
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.83152-17315.67543-17096.00083  -121.52128  -295.36445  -183.51722
  Hartree  2483.58650  2510.00286  2639.15063   -76.88611  -269.14535  -145.98473
  E(xc)   -3990.41399 -3988.38520 -3988.33704    -0.04647     0.67933     2.83551
  Local    2398.62312  2499.90959  2149.06506   198.58472   566.56021   327.11757
  n-local -2669.63427 -2669.63427 -2669.63427     0.00000     0.00000     0.00000
  augment  1410.98010  1410.98010  1410.98010     0.00000     0.00000     0.00000
  Kinetic 10491.85912 10485.62078 10497.37463   -10.40645    -5.04593     0.82597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.46242   -42.81304   -33.03320   -10.27559    -2.31620     1.27710
  in kB     -22.34959   -30.41260   -23.46540    -7.29935    -1.64533     0.90720
  external pressure =      -25.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.73 kB
  Total+kin.    -2.667     -13.468      -4.061      -7.521      -3.121      -1.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.40180246 eV

  energy  without entropy=    -1439.36396466  energy(sigma->0) =    -1439.38918986
 
 d Force = 0.1083421E-01[-0.119E+00, 0.141E+00]  d Energy = 0.1048120E-01 0.353E-03
 d Force = 0.3428136E+01[ 0.128E+01, 0.557E+01]  d Ewald  = 0.3427314E+01 0.823E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1380


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.401802  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.003115 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5342: real time    0.6427
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4635.84       4582.55

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3103: real time   15.6211


--------------------------------------- Iteration    397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7295: real time    3.7298
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8563: real time    3.8822

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1099536E-01  (-0.4830715E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6022425 magnetization 

  free energy =  -0.143939078780E+04  energy without entropy=  -0.143936314824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0610
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6299: real time    3.6302
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7585: real time    3.7852

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7335506E-02  (-0.7955757E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.5993956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8230
  2.2985  2.2985  1.8964  1.8964  1.8572  1.4011  1.3492  1.3492  1.1282  1.1282
  0.9766  0.8211  0.8211  0.7826  0.7826  0.5580  0.5580  0.6070  0.6070  0.4353
  0.4353  0.5156  0.5156  0.4534  0.4534  0.5014  0.3842  0.3842  0.3764  0.3764
  0.3085  0.3085  0.4320  0.3306  0.3762  0.3734  0.3734

  free energy =  -0.143939812331E+04  energy without entropy=  -0.143937050354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0800
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4371: real time    3.4375
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5910: real time    3.6127

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3325083E-03  (-0.4352714E-03)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6002219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  2.2214  2.2214  2.0218  1.9467  1.9467  1.3814  1.3814  1.3606  1.1278  1.1278
  0.9130  0.9130  0.9869  0.7423  0.7423  0.6156  0.6156  0.6302  0.4591  0.4591
  0.5115  0.5115  0.5764  0.4946  0.4556  0.4556  0.3791  0.3791  0.4056  0.4056
  0.4076  0.4076  0.3242  0.3242  0.3373  0.3373  0.3593  0.3951

  free energy =  -0.143939845582E+04  energy without entropy=  -0.143937087394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    397(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0716
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1039: real time    2.1041
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.1797: real time    2.2035

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2388019E-04  (-0.4255571E-04)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6002219 magnetization 

  free energy =  -0.143939847970E+04  energy without entropy=  -0.143937095273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0642: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.93475-17316.32859-17095.72122  -120.00048  -297.32936  -185.21068
  Hartree  2480.08586  2512.52908  2637.24075   -77.71346  -267.71471  -149.49519
  E(xc)   -3990.42153 -3988.35627 -3988.55646    -0.05665     0.90250     2.59070
  Local    2404.10607  2497.76957  2150.61013   198.35055   566.65718   332.99076
  n-local -2669.35835 -2669.35835 -2669.35835     0.00000     0.00000     0.00000
  augment  1411.09076  1411.09076  1411.09076     0.00000     0.00000     0.00000
  Kinetic 10491.34034 10485.80854 10497.62537   -10.66805    -5.03518     0.51544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.72308   -42.47674   -32.70050   -10.08809    -2.51956     1.39103
  in kB     -22.53475   -30.17370   -23.22907    -7.16616    -1.78979     0.98813
  external pressure =      -25.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.64 kB
  Total+kin.    -2.793     -13.426      -3.697      -7.357      -3.063      -1.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.39847970 eV

  energy  without entropy=    -1439.37095273  energy(sigma->0) =    -1439.38930404
 
 d Force =-0.3087640E-02[-0.134E+00, 0.128E+00]  d Energy =-0.3322762E-02 0.235E-03
 d Force = 0.2477560E+01[ 0.336E+00, 0.462E+01]  d Ewald  = 0.2476726E+01 0.834E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.398480  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.999792 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5331: real time    0.6873
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4633.88       4582.55

    ORTHCH:  cpu time    0.2620: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3475: real time   15.6759


--------------------------------------- Iteration    398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7770: real time    3.7773
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9034: real time    3.9255

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2489789E-01  (-0.4282423E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6046492 magnetization 

  free energy =  -0.143937355793E+04  energy without entropy=  -0.143935449673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0597
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6375: real time    3.6377
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7668: real time    3.7922

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7006353E-02  (-0.7651004E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6015422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8457
  2.3547  2.3547  1.9785  1.9785  1.8763  1.4493  1.4493  1.2191  0.9836  0.9836
  0.9976  0.8788  0.8788  0.8361  0.6347  0.6347  0.4036  0.4036  0.5414  0.5414
  0.4573  0.4573  0.4747  0.4747  0.5334  0.5098  0.2920  0.3545  0.3545  0.3878
  0.3878  0.4066  0.4066  0.3560  0.3676

  free energy =  -0.143938056428E+04  energy without entropy=  -0.143936176712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0657
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4831: real time    3.4834
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0069: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6118: real time    3.6435

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3054777E-03  (-0.4387579E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6011020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8477
  2.3293  2.3293  1.9511  1.9511  1.8870  1.6396  1.3358  1.3358  1.0798  1.0798
  0.8840  0.8840  1.0059  0.6428  0.6428  0.7029  0.7029  0.5991  0.5991  0.4027
  0.4027  0.4522  0.4522  0.4842  0.4842  0.4270  0.4270  0.4871  0.2945  0.3511
  0.3511  0.4002  0.4002  0.3587  0.3795  0.3795

  free energy =  -0.143938086976E+04  energy without entropy=  -0.143936184214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    398(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0600
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2642: real time    2.2644
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3266: real time    2.3525

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.6656774E-07  (-0.5745171E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6011020 magnetization 

  free energy =  -0.143938086982E+04  energy without entropy=  -0.143936206066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0391: real time    0.0392
    FORNL :  cpu time    0.5684: real time    0.5685
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.72058-17315.42222-17095.34829  -119.08056  -298.70514  -186.95751
  Hartree  2476.62930  2515.85850  2635.17661   -78.72152  -266.19356  -153.09325
  E(xc)   -3990.42680 -3988.35976 -3988.78998    -0.05838     1.12797     2.33402
  Local    2410.16185  2493.30216  2152.25395   198.79530   566.11533   338.95897
  n-local -2669.12777 -2669.12777 -2669.12777     0.00000     0.00000     0.00000
  augment  1411.18812  1411.18812  1411.18812     0.00000     0.00000     0.00000
  Kinetic 10490.93585 10486.08551 10497.92331   -10.87036    -4.99706     0.27224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.99151   -42.10694   -32.35554    -9.93551    -2.65245     1.51447
  in kB     -22.72543   -29.91101   -22.98402    -7.05777    -1.88419     1.07582
  external pressure =      -25.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.54 kB
  Total+kin.    -2.949     -13.339      -3.322      -7.199      -2.943      -1.139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.38086982 eV

  energy  without entropy=    -1439.36206066  energy(sigma->0) =    -1439.37460010
 
 d Force =-0.1768636E-01[-0.148E+00, 0.113E+00]  d Energy =-0.1760987E-01-0.765E-04
 d Force = 0.1507241E+01[-0.630E+00, 0.364E+01]  d Ewald  = 0.1506407E+01 0.835E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1094


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.380870  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.982182 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5360: real time    0.6258
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4634.44       4581.42

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5702: real time   15.8384


--------------------------------------- Iteration    399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0634
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7044: real time    3.7048
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8298: real time    3.8582

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4034051E-01  (-0.4491283E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6048898 magnetization 

  free energy =  -0.143934052925E+04  energy without entropy=  -0.143932863314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6594: real time    3.6597
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7895: real time    3.8173

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7621374E-02  (-0.8267471E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6039665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8459
  2.3574  2.3574  1.9507  1.9507  1.9073  1.4938  1.4938  1.4315  1.1357  1.0988
  1.0988  0.8953  0.8953  0.8791  0.8791  0.6517  0.6517  0.6076  0.6076  0.4054
  0.4054  0.4586  0.4586  0.4968  0.4968  0.3373  0.3373  0.2999  0.4375  0.4375
  0.4106  0.4106  0.4653  0.4653  0.3308  0.3604  0.3839  0.4015

  free energy =  -0.143934815062E+04  energy without entropy=  -0.143933627464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0615
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4624: real time    3.4627
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6021: real time    3.6209

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2433653E-03  (-0.4680486E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6024009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8398
  2.3541  2.3541  1.9671  1.9671  1.9531  1.5955  1.3112  1.3112  1.2344  1.2344
  1.1613  0.9074  0.9074  0.8503  0.8503  0.6511  0.6511  0.6210  0.6210  0.4736
  0.4736  0.3817  0.3817  0.5095  0.5095  0.2914  0.4148  0.4148  0.3535  0.3535
  0.4927  0.4504  0.4504  0.4183  0.4183  0.3335  0.3476  0.3788  0.4014

  free energy =  -0.143934839399E+04  energy without entropy=  -0.143933654765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    399(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.1814: real time    2.1817
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2436: real time    2.2707

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.7319832E-05  (-0.5365939E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6024009 magnetization 

  free energy =  -0.143934840131E+04  energy without entropy=  -0.143933639967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5628: real time    0.5632
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.21582-17312.89459-17094.90373  -118.83806  -299.41731  -188.73616
  Hartree  2473.15635  2520.28242  2633.44367   -80.39702  -264.23355  -156.62801
  E(xc)   -3990.44366 -3988.40120 -3989.04843    -0.04972     1.35454     2.06771
  Local    2416.96535  2486.23308  2153.63572   200.51656   564.50274   344.78455
  n-local -2668.96733 -2668.96733 -2668.96733     0.00000     0.00000     0.00000
  augment  1411.25159  1411.25159  1411.25159     0.00000     0.00000     0.00000
  Kinetic 10490.63355 10486.40871 10498.21930   -11.03578    -4.94492     0.10972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.25144   -41.71880   -32.00069    -9.80403    -2.73850     1.59781
  in kB     -22.91007   -29.63529   -22.73195    -6.96437    -1.94532     1.13501
  external pressure =      -25.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.43 kB
  Total+kin.    -3.122     -13.215      -2.939      -7.038      -2.781      -1.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.34840131 eV

  energy  without entropy=    -1439.33639967  energy(sigma->0) =    -1439.34440076
 
 d Force =-0.3253037E-01[-0.163E+00, 0.984E-01]  d Energy =-0.3246852E-01-0.619E-04
 d Force = 0.5236331E+00[-0.161E+01, 0.266E+01]  d Ewald  = 0.5228219E+00 0.811E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.348401  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.949714 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5389: real time    0.6891
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4633.03       4580.30

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4271: real time   15.7985


--------------------------------------- Iteration    400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0616
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7928: real time    3.7931
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9202: real time    3.9461

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5546702E-01  (-0.4321009E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6053991 magnetization 

  free energy =  -0.143929292697E+04  energy without entropy=  -0.143928611566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.6631: real time    3.6634
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7923: real time    3.8185

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7234308E-02  (-0.8005489E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6040046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8434
  2.3168  2.3168  2.2603  1.7986  1.7986  1.5302  1.5302  1.2278  1.2278  1.0848
  0.9175  0.9175  0.8421  0.7330  0.7330  0.7192  0.7192  0.4806  0.4806  0.3588
  0.3588  0.2426  0.4863  0.4863  0.5081  0.4631  0.4631  0.3802  0.3802  0.3084
  0.3366  0.3366  0.3609  0.4274  0.4212  0.4109

  free energy =  -0.143930016128E+04  energy without entropy=  -0.143929363400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3592: real time    3.3595
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4953: real time    3.5132

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2770216E-03  (-0.4420717E-03)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6043171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8388
  2.3281  2.3281  2.2346  1.8407  1.8407  1.5272  1.5272  1.2499  1.2499  1.0866
  0.9239  0.9239  0.8374  0.7344  0.7344  0.6151  0.6151  0.6899  0.6899  0.4812
  0.4812  0.3392  0.3392  0.2576  0.4482  0.4482  0.3602  0.3602  0.5003  0.4436
  0.4436  0.2927  0.3307  0.3307  0.4401  0.4039  0.3582

  free energy =  -0.143930043830E+04  energy without entropy=  -0.143929408325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    400(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1639: real time    2.1642
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2348: real time    2.2527

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1590415E-04  (-0.4551329E-04)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6043171 magnetization 

  free energy =  -0.143930045420E+04  energy without entropy=  -0.143929406792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.43047-17308.70469-17094.40790  -119.32670  -299.41468  -190.51903
  Hartree  2469.66993  2525.43007  2631.80671   -82.35819  -262.20851  -160.06086
  E(xc)   -3990.45737 -3988.46926 -3989.31545    -0.03279     1.57654     1.79440
  Local    2424.50307  2476.88958  2154.98093   203.14648   562.20568   350.45951
  n-local -2668.89071 -2668.89071 -2668.89071     0.00000     0.00000     0.00000
  augment  1411.30790  1411.30790  1411.30790     0.00000     0.00000     0.00000
  Kinetic 10490.51795 10486.84724 10498.56305   -11.13942    -4.88208     0.04090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.41119   -41.22135   -31.58696    -9.71061    -2.72304     1.71491
  in kB     -23.02355   -29.28192   -22.43806    -6.89801    -1.93434     1.21820
  external pressure =      -24.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.25 kB
  Total+kin.    -3.249     -12.990      -2.515      -6.887      -2.544      -1.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.30045420 eV

  energy  without entropy=    -1439.29406792  energy(sigma->0) =    -1439.29832544
 
 d Force =-0.4788320E-01[-0.179E+00, 0.834E-01]  d Energy =-0.4794711E-01 0.639E-04
 d Force =-0.4705315E+00[-0.260E+01, 0.166E+01]  d Ewald  =-0.4713088E+00 0.777E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.300454  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.901767 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5275: real time    0.6109
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4633.17       4584.80

    ORTHCH:  cpu time    0.2578: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3819: real time   15.6290


--------------------------------------- Iteration    401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7253: real time    3.7257
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8516: real time    3.8760

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7247674E-01  (-0.4308767E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6097726 magnetization 

  free energy =  -0.143922796156E+04  energy without entropy=  -0.143922636737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0601
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.6715: real time    3.6718
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8272

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7279293E-02  (-0.7955008E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6076315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8377
  2.3281  2.2718  2.2718  2.1282  1.6428  1.4683  1.4683  1.3978  1.3978  1.0285
  1.0285  1.0403  0.8268  0.8268  0.8426  0.7427  0.7427  0.5939  0.5939  0.5082
  0.5082  0.4353  0.4353  0.3931  0.3931  0.3425  0.3425  0.4879  0.4661  0.4661
  0.2977  0.3121  0.3121  0.4112  0.4112  0.3686  0.3686  0.3972  0.3720

  free energy =  -0.143923524085E+04  energy without entropy=  -0.143923369601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0596
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3977: real time    3.3980
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5263: real time    3.5518

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2836694E-03  (-0.4386792E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6075426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8308
  2.3347  2.3347  2.0709  2.0709  1.4815  1.4815  1.3771  1.1643  1.1643  1.1650
  0.8353  0.8353  0.6657  0.6657  0.7537  0.7537  0.6938  0.6157  0.4787  0.4787
  0.4238  0.4238  0.3213  0.3213  0.4787  0.4787  0.2736  0.3384  0.3384  0.3288
  0.3288  0.3548  0.4018  0.4018  0.4436

  free energy =  -0.143923552452E+04  energy without entropy=  -0.143923389736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    401(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0605
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1929: real time    2.1931
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2642: real time    2.2814

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2921389E-04  (-0.5046720E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6075426 magnetization 

  free energy =  -0.143923555373E+04  energy without entropy=  -0.143923383327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0732: real time    0.0732
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5656: real time    0.5660
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0429: real time    0.0432
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.35735-17302.83371-17093.88329  -120.57287  -298.67037  -192.27283
  Hartree  2466.40851  2531.31620  2630.13434   -84.79191  -259.93392  -163.40530
  E(xc)   -3990.47546 -3988.56353 -3989.59456    -0.00690     1.78890     1.51507
  Local    2432.52722  2465.23921  2156.46642   206.92529   558.95663   355.90436
  n-local -2668.86238 -2668.86238 -2668.86238     0.00000     0.00000     0.00000
  augment  1411.34803  1411.34803  1411.34803     0.00000     0.00000     0.00000
  Kinetic 10490.57785 10487.35029 10498.93156   -11.19045    -4.81746     0.08442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.46505   -40.63736   -31.09136    -9.63685    -2.67622     1.82572
  in kB     -23.06182   -28.86708   -22.08600    -6.84561    -1.90107     1.29692
  external pressure =      -24.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.01 kB
  Total+kin.    -3.325     -12.676      -2.035      -6.735      -2.288      -1.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.23555373 eV

  energy  without entropy=    -1439.23383327  energy(sigma->0) =    -1439.23498024
 
 d Force =-0.6464656E-01[-0.197E+00, 0.677E-01]  d Energy =-0.6490047E-01 0.254E-03
 d Force =-0.1468391E+01[-0.359E+01, 0.655E+00]  d Ewald  =-0.1469109E+01 0.718E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1354


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.235554  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.836866 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5376: real time    0.6546
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4637.25       4581.98

    ORTHCH:  cpu time    0.2647: real time    0.2647
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4189: real time   15.7500


--------------------------------------- Iteration    402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0583
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8032: real time    3.8035
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9294: real time    3.9515

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9310991E-01  (-0.6036854E-02)
 number of electron     896.0000107 magnetization 
 augmentation part      199.6130211 magnetization 

  free energy =  -0.143914241460E+04  energy without entropy=  -0.143914443544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6187: real time    3.6190
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7550: real time    3.7716

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9165930E-02  (-0.9752756E-02)
 number of electron     896.0000107 magnetization 
 augmentation part      199.6112213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8285
  2.3382  2.3382  2.1145  2.0411  1.5409  1.5409  1.3918  1.1962  1.1962  0.9940
  0.9940  0.8082  0.8082  0.7397  0.7397  0.7927  0.7927  0.5451  0.5451  0.4272
  0.4272  0.5861  0.2998  0.2998  0.2727  0.3184  0.3300  0.3300  0.5023  0.4549
  0.4549  0.3878  0.3878  0.4538  0.4538  0.3967  0.4130

  free energy =  -0.143915158053E+04  energy without entropy=  -0.143915381849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0589
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4516: real time    3.4519
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5816: real time    3.6065

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4003532E-03  (-0.5004060E-03)
 number of electron     896.0000107 magnetization 
 augmentation part      199.6109152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8235
  2.3498  2.3498  2.1153  2.0411  1.5297  1.5297  1.3616  1.1832  1.1832  1.0614
  1.0614  0.7800  0.7800  0.7790  0.7790  0.8066  0.8066  0.5632  0.5632  0.6521
  0.4743  0.4743  0.3577  0.3577  0.2708  0.3017  0.3017  0.4832  0.4832  0.4316
  0.4316  0.4487  0.4487  0.3038  0.3105  0.3517  0.3938  0.3938

  free energy =  -0.143915198089E+04  energy without entropy=  -0.143915413160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    402(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2046: real time    2.2048
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2665: real time    2.2939

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3178847E-04  (-0.4754655E-04)
 number of electron     896.0000107 magnetization 
 augmentation part      199.6109152 magnetization 

  free energy =  -0.143915201267E+04  energy without entropy=  -0.143915424209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5593: real time    0.5594
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.97260-17295.28095-17093.35644  -122.57693  -297.18031  -193.96114
  Hartree  2463.29523  2538.09599  2628.56363   -87.54913  -257.49356  -166.51600
  E(xc)   -3990.49272 -3988.67580 -3989.87763     0.02620     1.98903     1.22901
  Local    2441.10324  2451.11054  2157.96459   211.68017   554.86021   360.94331
  n-local -2668.94940 -2668.94940 -2668.94940     0.00000     0.00000     0.00000
  augment  1411.38027  1411.38027  1411.38027     0.00000     0.00000     0.00000
  Kinetic 10490.84992 10487.91138 10499.35631   -11.16871    -4.74305     0.24616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.41754   -40.03945   -30.55014    -9.58839    -2.56769     1.94135
  in kB     -23.02806   -28.44235   -21.70154    -6.81119    -1.82398     1.37905
  external pressure =      -24.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.74 kB
  Total+kin.    -3.352     -12.326      -1.527      -6.587      -1.994      -1.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.15201267 eV

  energy  without entropy=    -1439.15424209  energy(sigma->0) =    -1439.15275581
 
 d Force =-0.8332404E-01[-0.217E+00, 0.500E-01]  d Energy =-0.8354106E-01 0.217E-03
 d Force =-0.2463810E+01[-0.458E+01,-0.346E+00]  d Ewald  =-0.2464465E+01 0.654E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.152013  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.753325 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5269: real time    0.6244
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4635.70       4583.11

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4677: real time   15.7227


--------------------------------------- Iteration    403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0611
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8206: real time    3.8209
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9480: real time    3.9718

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1141095E+00  (-0.6735833E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6172143 magnetization 

  free energy =  -0.143903787136E+04  energy without entropy=  -0.143904319426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0596
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6107: real time    3.6110
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7455: real time    3.7662

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1003326E-01  (-0.1060958E-01)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6165685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  2.2782  2.2782  2.1662  1.9013  1.5053  1.5053  1.0853  1.0853  1.1631  0.9699
  0.9699  0.7014  0.7014  0.7986  0.7986  0.5752  0.5752  0.7074  0.6167  0.6167
  0.4617  0.4617  0.2628  0.2628  0.3651  0.3651  0.4782  0.4396  0.4396  0.3378
  0.3378  0.3216  0.3216  0.4215  0.3886

  free energy =  -0.143904790462E+04  energy without entropy=  -0.143905331128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0607
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4707: real time    3.4710
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6096: real time    3.6276

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3861572E-03  (-0.5412416E-03)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6161650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.2800  2.2800  2.1754  1.8482  1.5266  1.5266  1.1351  1.1351  1.1440  0.9797
  0.9797  0.7035  0.7035  0.8099  0.8099  0.5700  0.5700  0.7113  0.6392  0.6392
  0.5009  0.5009  0.3471  0.3471  0.2950  0.2950  0.3796  0.3796  0.3028  0.3424
  0.3424  0.3197  0.4519  0.4519  0.4157  0.4157

  free energy =  -0.143904829078E+04  energy without entropy=  -0.143905358971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    403(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0646
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2382: real time    2.2385
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3072: real time    2.3307

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2710754E-04  (-0.5212623E-04)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6161650 magnetization 

  free energy =  -0.143904831788E+04  energy without entropy=  -0.143905362024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.23771-17286.06350-17092.85884  -125.31415  -294.96231  -195.54765
  Hartree  2460.06106  2545.95345  2627.20409   -90.80932  -254.91561  -169.50516
  E(xc)   -3990.50797 -3988.80606 -3990.16260     0.06834     2.17732     0.94189
  Local    2450.52930  2434.36240  2159.43806   217.61879   549.95227   365.65515
  n-local -2669.11988 -2669.11988 -2669.11988     0.00000     0.00000     0.00000
  augment  1411.40684  1411.40684  1411.40684     0.00000     0.00000     0.00000
  Kinetic 10491.29083 10488.50072 10499.83141   -11.07898    -4.66998     0.49929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.20899   -39.39748   -29.89239    -9.51531    -2.41831     2.04353
  in kB     -22.87992   -27.98632   -21.23431    -6.75928    -1.71787     1.45163
  external pressure =      -24.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.38 kB
  Total+kin.    -3.288     -11.917      -0.944      -6.411      -1.683      -1.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.04831788 eV

  energy  without entropy=    -1439.05362024  energy(sigma->0) =    -1439.05008534
 
 d Force =-0.1037148E+00[-0.238E+00, 0.307E-01]  d Energy =-0.1036948E+00-0.200E-04
 d Force =-0.3449156E+01[-0.556E+01,-0.134E+01]  d Ewald  =-0.3449732E+01 0.576E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1602


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.048318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.649630 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5331: real time    0.7087
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4637.81       4585.92

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5661: real time   15.9581


--------------------------------------- Iteration    404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0586
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    3.8204: real time    3.8207
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9443: real time    3.9668

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1351599E+00  (-0.4981373E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6231072 magnetization 

  free energy =  -0.143891313090E+04  energy without entropy=  -0.143892025853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0601
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6754: real time    3.6757
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8311

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9105712E-02  (-0.9715244E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6206196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.3148  2.2862  2.0499  1.8521  1.5392  1.5392  1.2565  1.2565  1.1898  1.0260
  1.0260  0.8524  0.8524  0.6290  0.6290  0.6617  0.6617  0.7267  0.7267  0.6710
  0.6001  0.6001  0.2604  0.2604  0.4134  0.4134  0.3578  0.3578  0.3456  0.3456
  0.4648  0.4259  0.4259  0.3243  0.3199  0.4113  0.4048  0.3839

  free energy =  -0.143892223661E+04  energy without entropy=  -0.143892940745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0628
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4003: real time    3.4007
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5370: real time    3.5573

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3525155E-03  (-0.4905093E-03)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6211716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.3216  2.3216  2.0542  1.7749  1.5297  1.5297  1.2989  1.2989  1.2990  1.0600
  1.0600  0.9229  0.9229  0.6026  0.6026  0.6635  0.6635  0.7525  0.7525  0.6618
  0.6210  0.6210  0.4589  0.4589  0.2618  0.2618  0.3548  0.3548  0.3530  0.3530
  0.4115  0.4115  0.4714  0.4714  0.3110  0.3244  0.4148  0.3959  0.3880

  free energy =  -0.143892258912E+04  energy without entropy=  -0.143892982066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    404(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0585
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2078: real time    2.2080
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2708: real time    2.2942

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2902472E-04  (-0.4789106E-04)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6211716 magnetization 

  free energy =  -0.143892261815E+04  energy without entropy=  -0.143892987976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.10216-17275.21567-17092.42545  -128.73795  -292.05429  -196.99519
  Hartree  2456.68910  2554.48252  2625.96700   -94.46098  -252.04555  -172.11131
  E(xc)   -3990.53166 -3988.95906 -3990.45150     0.11669     2.34647     0.66110
  Local    2460.72419  2415.37595  2160.91995   224.56075   544.09314   369.78061
  n-local -2669.39597 -2669.39597 -2669.39597     0.00000     0.00000     0.00000
  augment  1411.40051  1411.40051  1411.40051     0.00000     0.00000     0.00000
  Kinetic 10491.90151 10489.11131 10500.35369   -10.89461    -4.57549     0.82701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.94595   -38.83190   -29.26324    -9.41611    -2.23573     2.16222
  in kB     -22.69307   -27.58456   -20.78738    -6.68881    -1.58817     1.53595
  external pressure =      -23.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.04 kB
  Total+kin.    -3.206     -11.533      -0.389      -6.209      -1.365      -1.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.92261815 eV

  energy  without entropy=    -1438.92987976  energy(sigma->0) =    -1438.92503868
 
 d Force =-0.1257400E+00[-0.261E+00, 0.982E-02]  d Energy =-0.1256997E+00-0.403E-04
 d Force =-0.4416490E+01[-0.652E+01,-0.231E+01]  d Ewald  =-0.4416950E+01 0.461E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.922618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.523931 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5327: real time    0.6783
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4638.23       4586.20

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5149: real time   15.8290


--------------------------------------- Iteration    405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0684
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7796: real time    3.7799
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    3.9374

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1582732E+00  (-0.4891778E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.6279123 magnetization 

  free energy =  -0.143876431593E+04  energy without entropy=  -0.143877217363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6589: real time    3.6594
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8144

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8922424E-02  (-0.9517238E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.6250387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.1659  2.1659  1.9603  1.9603  1.5121  1.5121  1.3321  1.3321  1.2427  0.9031
  0.9031  0.8970  0.8970  0.6420  0.6420  0.6556  0.6556  0.5514  0.5514  0.6003
  0.2960  0.2960  0.5340  0.5340  0.4323  0.4323  0.3887  0.3887  0.3069  0.3069
  0.4329  0.4329  0.4472  0.3262  0.3771  0.3561

  free energy =  -0.143877323835E+04  energy without entropy=  -0.143878105349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0615
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4094: real time    3.4096
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5473: real time    3.5652

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3645216E-03  (-0.4983400E-03)
 number of electron     895.9999702 magnetization 
 augmentation part      199.6258028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8154
  2.1650  2.1650  1.9939  1.9939  1.5882  1.5882  1.3233  1.3233  1.1159  1.1159
  0.9956  0.9956  0.6587  0.6587  0.6508  0.6508  0.6690  0.5546  0.5546  0.5471
  0.5471  0.6083  0.3074  0.3074  0.5086  0.5086  0.3001  0.3001  0.3643  0.3643
  0.4150  0.4150  0.4114  0.4114  0.4113  0.3258  0.3550

  free energy =  -0.143877360288E+04  energy without entropy=  -0.143878165790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    405(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0599
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2137: real time    2.2139
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2854: real time    2.3021

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1811262E-05  (-0.5400343E-04)
 number of electron     895.9999702 magnetization 
 augmentation part      199.6258028 magnetization 

  free energy =  -0.143877360469E+04  energy without entropy=  -0.143878165545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.50484-17262.78538-17092.09771  -132.78123  -288.51043  -198.27012
  Hartree  2453.39980  2563.99186  2624.83832   -98.41114  -249.13319  -174.59047
  E(xc)   -3990.55726 -3989.12787 -3990.74014     0.16813     2.49563     0.38789
  Local    2471.44093  2393.91404  2162.51815   232.33647   537.59806   373.53833
  n-local -2669.73401 -2669.73401 -2669.73401     0.00000     0.00000     0.00000
  augment  1411.36467  1411.36467  1411.36467     0.00000     0.00000     0.00000
  Kinetic 10492.63219 10489.72822 10500.94894   -10.60523    -4.46526     1.21371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.59000   -38.27995   -28.53327    -9.29300    -2.01519     2.27934
  in kB     -22.44022   -27.19248   -20.26884    -6.60136    -1.43151     1.61915
  external pressure =      -23.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.66 kB
  Total+kin.    -3.077     -11.129       0.226      -5.982      -1.039      -0.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.77360469 eV

  energy  without entropy=    -1438.78165545  energy(sigma->0) =    -1438.77628828
 
 d Force =-0.1490239E+00[-0.286E+00,-0.124E-01]  d Energy =-0.1490135E+00-0.104E-04
 d Force =-0.5355009E+01[-0.745E+01,-0.326E+01]  d Ewald  =-0.5355364E+01 0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.773605  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.374917 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5357: real time    0.6016
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4637.25       4583.95

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4836: real time   15.7082


--------------------------------------- Iteration    406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0583
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7631: real time    3.7635
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8910: real time    3.9125

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1829867E+00  (-0.5722829E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6340600 magnetization 

  free energy =  -0.143859061615E+04  energy without entropy=  -0.143859855180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0609
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6411: real time    3.6414
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7759: real time    3.7980

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9662158E-02  (-0.1022558E-01)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6323597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.1823  2.1823  1.9929  1.9929  1.6370  1.6370  1.3392  1.3392  1.1566  1.0711
  1.0711  1.0483  0.7456  0.7456  0.5759  0.5759  0.7141  0.7141  0.7388  0.5570
  0.5570  0.2765  0.2765  0.4251  0.4251  0.5410  0.5410  0.5468  0.2822  0.3782
  0.3782  0.3239  0.3239  0.4489  0.4255  0.4255  0.3570  0.3897  0.3897

  free energy =  -0.143860027831E+04  energy without entropy=  -0.143860811794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0576
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4033: real time    3.4036
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5321: real time    3.5556

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4212126E-03  (-0.5260069E-03)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6323682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.3038  2.0364  2.0364  1.5830  1.3571  1.3571  1.3538  1.0686  1.0686  1.0539
  0.8571  0.8571  0.9228  0.9228  0.5891  0.5891  0.6597  0.6597  0.5310  0.5310
  0.4710  0.4710  0.2414  0.3795  0.3795  0.2948  0.2948  0.4845  0.4071  0.4071
  0.3210  0.3937  0.3937  0.4188  0.3765

  free energy =  -0.143860069952E+04  energy without entropy=  -0.143860848211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    406(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0606
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    2.2899: real time    2.2901
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3619: real time    2.3795

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4074746E-04  (-0.5558003E-04)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6323682 magnetization 

  free energy =  -0.143860074027E+04  energy without entropy=  -0.143860860717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.37483-17248.83575-17091.92272  -137.36008  -284.39961  -199.34387
  Hartree  2450.41420  2574.10311  2623.60898  -102.51698  -246.32802  -176.69230
  E(xc)   -3990.58393 -3989.30626 -3991.02224     0.22249     2.62519     0.12469
  Local    2482.35448  2370.41729  2164.46852   240.71728   530.68578   376.67252
  n-local -2670.18458 -2670.18458 -2670.18458     0.00000     0.00000     0.00000
  augment  1411.31212  1411.31212  1411.31212     0.00000     0.00000     0.00000
  Kinetic 10493.50398 10490.35159 10501.65692   -10.20247    -4.33307     1.63989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.19005   -37.77396   -27.71447    -9.13977    -1.74973     2.40094
  in kB     -22.15611   -26.83304   -19.68720    -6.49251    -1.24293     1.70553
  external pressure =      -22.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.26 kB
  Total+kin.    -2.935     -10.727       0.890      -5.730      -0.703      -0.797


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.60074027 eV

  energy  without entropy=    -1438.60860717  energy(sigma->0) =    -1438.60336257
 
 d Force =-0.1727202E+00[-0.310E+00,-0.354E-01]  d Energy =-0.1728644E+00 0.144E-03
 d Force =-0.6254342E+01[-0.835E+01,-0.416E+01]  d Ewald  =-0.6254579E+01 0.237E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.600740  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.202053 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5331: real time    0.6417
    FEWALD:  cpu time    0.0080: real time    0.0084

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4635.70       4582.12

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5082: real time   15.7796


--------------------------------------- Iteration    407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7788: real time    3.7791
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9044: real time    3.9310

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2067283E+00  (-0.6232643E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6396207 magnetization 

  free energy =  -0.143839397124E+04  energy without entropy=  -0.143840036005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6187: real time    3.6190
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7468: real time    3.7746

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1000952E-01  (-0.1054819E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6370250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.3156  2.0300  2.0300  1.7062  1.4524  1.3197  1.3197  1.0587  1.0587  1.0114
  1.0114  0.8769  0.8769  0.9123  0.6764  0.6764  0.7362  0.7362  0.4967  0.4967
  0.4058  0.4058  0.2268  0.5082  0.5082  0.2524  0.4109  0.4109  0.4852  0.4852
  0.4224  0.4224  0.3213  0.3213  0.3838  0.3838  0.4191

  free energy =  -0.143840398076E+04  energy without entropy=  -0.143841094597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0709
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4209: real time    3.4213
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5493: real time    3.5869

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4196597E-03  (-0.5348606E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6385083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.3009  2.0402  2.0402  1.7324  1.4563  1.3307  1.3307  1.1933  1.1933  0.8942
  0.8942  0.9375  0.9375  0.9485  0.7435  0.7435  0.5713  0.5713  0.6748  0.6748
  0.5219  0.5219  0.2270  0.4088  0.4088  0.2548  0.4040  0.4040  0.2859  0.4365
  0.4365  0.4799  0.3237  0.4131  0.4131  0.4212  0.3730  0.3730

  free energy =  -0.143840440042E+04  energy without entropy=  -0.143841116755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    407(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0615
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3092: real time    2.3094
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3799: real time    2.3988

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3726355E-04  (-0.5510269E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6385083 magnetization 

  free energy =  -0.143840443768E+04  energy without entropy=  -0.143841126250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5642: real time    0.5643
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.63216-17233.44203-17091.95594  -142.37770  -279.80336  -200.19225
  Hartree  2447.11050  2585.33438  2622.76970  -106.97276  -243.52939  -178.52507
  E(xc)   -3990.60824 -3989.49480 -3991.28850     0.28259     2.73401    -0.12203
  Local    2494.06129  2344.41646  2166.32687   249.83587   523.35256   379.28781
  n-local -2670.76191 -2670.76191 -2670.76191     0.00000     0.00000     0.00000
  augment  1411.23921  1411.23921  1411.23921     0.00000     0.00000     0.00000
  Kinetic 10494.47510 10491.02304 10502.44276    -9.68364    -4.18164     2.06424
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.74769   -37.31712   -26.85929    -8.91565    -1.42781     2.51270
  in kB     -21.84187   -26.50852   -19.07972    -6.33330    -1.01426     1.78492
  external pressure =      -22.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.85 kB
  Total+kin.    -2.777     -10.330       1.566      -5.426      -0.351      -0.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.40443768 eV

  energy  without entropy=    -1438.41126250  energy(sigma->0) =    -1438.40671262
 
 d Force =-0.1960914E+00[-0.334E+00,-0.580E-01]  d Energy =-0.1963026E+00 0.211E-03
 d Force =-0.7103145E+01[-0.919E+01,-0.502E+01]  d Ewald  =-0.7103259E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.404438  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.005750 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5226: real time    0.5792
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4633.59       4584.80

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5305: real time   15.7548


--------------------------------------- Iteration    408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0571
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8303: real time    3.8306
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9562: real time    3.9789

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2287044E+00  (-0.5771670E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6458280 magnetization 

  free energy =  -0.143817569600E+04  energy without entropy=  -0.143818124560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0695: real time    0.0937
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6804: real time    3.6808
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8433: real time    3.8688

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9625466E-02  (-0.1015820E-01)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6457573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2451  1.9228  1.9228  1.6426  1.6426  1.3772  1.1371  1.1371  1.0046  1.0046
  0.9349  0.8528  0.8528  0.6482  0.6482  0.7273  0.7273  0.4861  0.4861  0.5268
  0.5268  0.5381  0.4364  0.4364  0.3638  0.3638  0.2615  0.3194  0.3194  0.3116
  0.3209  0.4140  0.4140  0.3943  0.4324

  free energy =  -0.143818532146E+04  energy without entropy=  -0.143819089196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3583: real time    3.3587
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4962: real time    3.5155

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3961893E-03  (-0.5218489E-03)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6457357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1956  1.9800  1.9800  1.6703  1.6703  1.3895  1.1010  1.1010  1.0640  1.0640
  0.9512  0.8741  0.8741  0.6666  0.6666  0.7516  0.7516  0.5296  0.5296  0.4273
  0.4273  0.3404  0.3404  0.5286  0.4672  0.4672  0.2746  0.3159  0.3159  0.3484
  0.3484  0.4076  0.4076  0.4313  0.4313  0.4248

  free energy =  -0.143818571765E+04  energy without entropy=  -0.143819117650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    408(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0613
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3623: real time    2.3628
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4331: real time    2.4520

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3177273E-04  (-0.6374650E-04)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6457357 magnetization 

  free energy =  -0.143818574942E+04  energy without entropy=  -0.143819117119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.18728-17216.69376-17092.25659  -147.72723  -274.81271  -200.79817
  Hartree  2444.08385  2597.10939  2621.84304  -111.44433  -240.94469  -179.98504
  E(xc)   -3990.62307 -3989.68623 -3991.52639     0.34270     2.82221    -0.35310
  Local    2505.90533  2316.63069  2168.69453   259.22709   515.89333   381.24577
  n-local -2671.42644 -2671.42644 -2671.42644     0.00000     0.00000     0.00000
  augment  1411.16886  1411.16886  1411.16886     0.00000     0.00000     0.00000
  Kinetic 10495.53572 10491.76853 10503.28009    -9.03426    -4.01115     2.49267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.17451   -36.76044   -25.85437    -8.63603    -1.05301     2.60213
  in kB     -21.43471   -26.11308   -18.36586    -6.13467    -0.74801     1.84844
  external pressure =      -21.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.35 kB
  Total+kin.    -2.540      -9.831       2.330      -5.082       0.011      -0.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.18574942 eV

  energy  without entropy=    -1438.19117119  energy(sigma->0) =    -1438.18755668
 
 d Force =-0.2184097E+00[-0.357E+00,-0.800E-01]  d Energy =-0.2186883E+00 0.279E-03
 d Force =-0.7892489E+01[-0.997E+01,-0.581E+01]  d Ewald  =-0.7892491E+01 0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.185749  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.787062 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5267: real time    0.5953
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4633.03       4587.19

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6690: real time   15.8962


--------------------------------------- Iteration    409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0583
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7751: real time    3.7755
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9008: real time    3.9236

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2486136E+00  (-0.5585825E-02)
 number of electron     896.0000278 magnetization 
 augmentation part      199.6557749 magnetization 

  free energy =  -0.143793710405E+04  energy without entropy=  -0.143794082742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0801
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6622: real time    3.6626
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8382

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9522000E-02  (-0.1010270E-01)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6528848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2291  1.9827  1.9827  1.6589  1.6589  1.6511  1.1505  1.1505  1.1194  0.9595
  0.9595  0.9146  0.9146  0.7132  0.7132  0.7667  0.7667  0.5842  0.5842  0.4409
  0.4409  0.5236  0.5236  0.2302  0.3705  0.3705  0.5174  0.2680  0.4322  0.4322
  0.3441  0.3441  0.3095  0.4505  0.4505  0.3369  0.3624  0.4185

  free energy =  -0.143794662605E+04  energy without entropy=  -0.143795045934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0624
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4704: real time    3.4708
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6101: real time    3.6291

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4056210E-03  (-0.5355413E-03)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6531136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2491  1.9688  1.9688  1.7613  1.7613  1.7246  1.1489  1.1489  1.1407  0.9453
  0.9453  0.9561  0.9561  0.7849  0.7849  0.6913  0.6913  0.6498  0.6498  0.5515
  0.5515  0.4487  0.4487  0.5216  0.3812  0.3812  0.2412  0.2746  0.2746  0.3652
  0.3652  0.4406  0.4406  0.3099  0.3372  0.4231  0.4231  0.4001  0.4001

  free energy =  -0.143794703167E+04  energy without entropy=  -0.143795102805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    409(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0627
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2042: real time    2.2044
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2756: real time    2.2948

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3446350E-04  (-0.5246508E-04)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6531136 magnetization 

  free energy =  -0.143794706613E+04  energy without entropy=  -0.143795103778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1946: real time    0.1946
    FORCOR:  cpu time    0.0646: real time    0.0710
    FORHAR:  cpu time    0.0413: real time    0.0611
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.94431-17198.69252-17092.89171  -153.29504  -269.52801  -201.15219
  Hartree  2441.03361  2609.51750  2620.79137  -116.07154  -238.50630  -181.10833
  E(xc)   -3990.64099 -3989.88727 -3991.74474     0.40437     2.88560    -0.56274
  Local    2517.98756  2286.97816  2171.55572   268.95156   508.34987   382.59518
  n-local -2672.19618 -2672.19618 -2672.19618     0.00000     0.00000     0.00000
  augment  1411.06449  1411.06449  1411.06449     0.00000     0.00000     0.00000
  Kinetic 10496.65406 10492.57380 10504.12821    -8.25790    -3.81319     2.89465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.67324   -36.27350   -24.92432    -8.26856    -0.61204     2.66656
  in kB     -21.07863   -25.76718   -17.70520    -5.87364    -0.43477     1.89422
  external pressure =      -21.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.90 kB
  Total+kin.    -2.365      -9.352       3.024      -4.679       0.393      -0.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94706613 eV

  energy  without entropy=    -1437.95103778  energy(sigma->0) =    -1437.94839002
 
 d Force =-0.2385469E+00[-0.377E+00,-0.100E+00]  d Energy =-0.2386833E+00 0.136E-03
 d Force =-0.8609167E+01[-0.107E+02,-0.654E+01]  d Ewald  =-0.8609058E+01-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.947066  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.548379 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5279: real time    0.6060
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4629.23       4588.03

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5338: real time   15.7923


--------------------------------------- Iteration    410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0582
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7257: real time    3.7261
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8522: real time    3.8737

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2647857E+00  (-0.4979450E-02)
 number of electron     896.0000169 magnetization 
 augmentation part      199.6595428 magnetization 

  free energy =  -0.143768224599E+04  energy without entropy=  -0.143768478262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0602
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6321: real time    3.6324
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7695: real time    3.7872

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9125976E-02  (-0.9682440E-02)
 number of electron     896.0000169 magnetization 
 augmentation part      199.6595344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.2519  1.9188  1.9188  1.6321  1.6321  1.2181  1.2181  1.1295  1.0616  1.0616
  0.7873  0.7873  0.7791  0.6828  0.6828  0.7161  0.5571  0.5571  0.2370  0.2370
  0.5497  0.5497  0.4306  0.4306  0.3824  0.3824  0.5165  0.5165  0.2971  0.2971
  0.4074  0.4074  0.4463  0.3646  0.3904  0.3904

  free energy =  -0.143769137196E+04  energy without entropy=  -0.143769378018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0776
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4152: real time    3.4155
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5446: real time    3.5887

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3899861E-03  (-0.4982340E-03)
 number of electron     896.0000169 magnetization 
 augmentation part      199.6601660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.2523  1.9886  1.9886  1.6314  1.6314  1.1550  1.1550  1.1668  1.1668  1.1379
  0.8774  0.8774  0.8310  0.6645  0.6645  0.7074  0.5509  0.5509  0.5785  0.5785
  0.4845  0.4845  0.2541  0.2541  0.4112  0.4112  0.3847  0.3847  0.2867  0.2867
  0.4999  0.4112  0.4112  0.4317  0.4317  0.3646  0.3768

  free energy =  -0.143769176195E+04  energy without entropy=  -0.143769446288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    410(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0623
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2197: real time    2.2199
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2917: real time    2.3105

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3397632E-04  (-0.5057210E-04)
 number of electron     896.0000169 magnetization 
 augmentation part      199.6601660 magnetization 

  free energy =  -0.143769179592E+04  energy without entropy=  -0.143769440057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.80155-17179.55474-17093.92998  -158.96410  -264.05543  -201.25260
  Hartree  2438.11768  2622.67479  2619.96637  -120.76082  -236.23671  -182.00527
  E(xc)   -3990.65239 -3990.09222 -3991.93498     0.46883     2.92777    -0.75029
  Local    2530.14477  2255.53607  2174.70289   278.81320   500.83772   383.48390
  n-local -2673.08083 -2673.08083 -2673.08083     0.00000     0.00000     0.00000
  augment  1410.93314  1410.93314  1410.93314     0.00000     0.00000     0.00000
  Kinetic 10497.81266 10493.47119 10504.95422    -7.37536    -3.60396     3.25401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.15800   -35.74408   -24.02064    -7.81826    -0.13061     2.72974
  in kB     -20.71262   -25.39110   -17.06326    -5.55377    -0.09278     1.93909
  external pressure =      -21.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.44 kB
  Total+kin.    -2.189      -8.813       3.680      -4.221       0.775      -0.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.69179592 eV

  energy  without entropy=    -1437.69440057  energy(sigma->0) =    -1437.69266414
 
 d Force =-0.2552070E+00[-0.393E+00,-0.117E+00]  d Energy =-0.2552702E+00 0.633E-04
 d Force =-0.9242035E+01[-0.113E+02,-0.718E+01]  d Ewald  =-0.9241840E+01-0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.691796  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.293109 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5362: real time    0.5917
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4626.98       4585.64

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4067: real time   15.6303


--------------------------------------- Iteration    411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0582
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7319: real time    3.7322
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.8798

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2762497E+00  (-0.5508105E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6683524 magnetization 

  free energy =  -0.143741551228E+04  energy without entropy=  -0.143741636984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6242: real time    3.6246
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.7808

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8369219E-02  (-0.8927025E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6680720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.3111  1.9187  1.8394  1.8394  1.4200  1.4200  1.2978  1.1753  1.1244  1.1244
  0.9804  0.9804  0.8365  0.7813  0.6981  0.6981  0.5598  0.5598  0.5943  0.5943
  0.5652  0.5652  0.2478  0.2478  0.3049  0.3049  0.4076  0.4076  0.3787  0.3787
  0.5188  0.3277  0.4056  0.4056  0.4612  0.4206  0.4206  0.4259  0.3660

  free energy =  -0.143742388150E+04  energy without entropy=  -0.143742488157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4237: real time    3.4241
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5617: real time    3.5802

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3761593E-03  (-0.4843486E-03)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6676363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.2468  1.8965  1.8965  1.5478  1.3250  1.3250  1.2096  1.0211  1.0211  0.9991
  0.9991  0.7771  0.7771  0.7314  0.6306  0.6306  0.5371  0.5371  0.5954  0.2151
  0.4567  0.4567  0.2578  0.3605  0.3605  0.4344  0.4344  0.3332  0.3758  0.3758
  0.3880  0.3880  0.4402  0.4155  0.4155

  free energy =  -0.143742425766E+04  energy without entropy=  -0.143742527131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    411(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0632
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2252: real time    2.2255
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2960: real time    2.3156

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3629427E-04  (-0.5267917E-04)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6676363 magnetization 

  free energy =  -0.143742429395E+04  energy without entropy=  -0.143742532703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.64946-17159.41340-17095.44265  -164.61754  -258.50487  -201.10479
  Hartree  2435.57976  2636.19501  2618.75910  -125.33155  -234.25331  -182.48664
  E(xc)   -3990.65495 -3990.29813 -3992.09044     0.53374     2.94836    -0.91565
  Local    2541.91350  2222.75478  2178.76299   288.53578   493.59549   383.68434
  n-local -2674.09751 -2674.09751 -2674.09751     0.00000     0.00000     0.00000
  augment  1410.77556  1410.77556  1410.77556     0.00000     0.00000     0.00000
  Kinetic 10499.02759 10494.51158 10505.75005    -6.40400    -3.39256     3.57777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.73699   -35.20358   -23.21438    -7.28357     0.39311     2.75504
  in kB     -20.41356   -25.00715   -16.49052    -5.17395     0.27925     1.95706
  external pressure =      -20.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.03 kB
  Total+kin.    -2.085      -8.238       4.248      -3.710       1.158       0.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.42429395 eV

  energy  without entropy=    -1437.42532703  energy(sigma->0) =    -1437.42463831
 
 d Force =-0.2675703E+00[-0.405E+00,-0.130E+00]  d Energy =-0.2675020E+00-0.683E-04
 d Force =-0.9781153E+01[-0.118E+02,-0.773E+01]  d Ewald  =-0.9780854E+01-0.299E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.424294  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.025607 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5276: real time    0.5846
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4627.41       4585.22

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4179: real time   15.6210


--------------------------------------- Iteration    412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0597
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7685: real time    3.7689
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8952: real time    3.9184

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2839078E+00  (-0.5430504E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6746503 magnetization 

  free energy =  -0.143714034986E+04  energy without entropy=  -0.143713856097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0623
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6788: real time    3.6792
       DOS:  cpu time    0.0019: real time    0.0435
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8159: real time    3.8770

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8073388E-02  (-0.8623235E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6745675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.2515  1.8955  1.8955  1.5520  1.3860  1.3860  1.3021  1.3021  1.0695  0.9094
  0.9094  0.8020  0.8020  0.5482  0.5482  0.7154  0.7154  0.5769  0.5769  0.5996
  0.5996  0.5942  0.2271  0.4030  0.4030  0.2650  0.4309  0.4309  0.3350  0.3350
  0.4450  0.4218  0.4218  0.3423  0.3624  0.3624  0.4062

  free energy =  -0.143714842324E+04  energy without entropy=  -0.143714685671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.1105
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4513: real time    3.4517
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5800: real time    3.6569

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3822355E-03  (-0.4692434E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6750396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.2435  1.9051  1.9051  1.6387  1.6387  1.2747  1.2747  1.1405  1.1405  0.9985
  0.9468  0.8334  0.8334  0.7370  0.7370  0.6342  0.6342  0.5245  0.5245  0.5590
  0.5590  0.5889  0.2403  0.4009  0.4009  0.5356  0.2704  0.3265  0.3265  0.4142
  0.4142  0.3291  0.3477  0.4382  0.4382  0.4395  0.4058  0.4058

  free energy =  -0.143714880548E+04  energy without entropy=  -0.143714730219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    412(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0884
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2300: real time    2.2302
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3000: real time    2.3468

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2504313E-04  (-0.5215373E-04)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6750396 magnetization 

  free energy =  -0.143714883052E+04  energy without entropy=  -0.143714730629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.37221-17138.41756-17097.49969  -170.14079  -252.99112  -200.72062
  Hartree  2433.03099  2650.35243  2617.74484  -129.73511  -232.74662  -182.64839
  E(xc)   -3990.65166 -3990.50246 -3992.20991     0.60060     2.94646    -1.05498
  Local    2553.64893  2188.57668  2183.22416   297.97893   486.93804   383.34934
  n-local -2675.20373 -2675.20373 -2675.20373     0.00000     0.00000     0.00000
  augment  1410.59948  1410.59948  1410.59948     0.00000     0.00000     0.00000
  Kinetic 10500.26605 10495.66724 10506.45565    -5.37897    -3.17664     3.83915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.31364   -34.55939   -22.52066    -6.67535     0.97012     2.76451
  in kB     -20.11282   -24.54954   -15.99774    -4.74189     0.68914     1.96379
  external pressure =      -20.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.61 kB
  Total+kin.    -1.983      -7.564       4.717      -3.157       1.551       0.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.14883052 eV

  energy  without entropy=    -1437.14730629  energy(sigma->0) =    -1437.14832244
 
 d Force =-0.2755122E+00[-0.412E+00,-0.139E+00]  d Energy =-0.2754634E+00-0.488E-04
 d Force =-0.1021696E+02[-0.123E+02,-0.817E+01]  d Ewald  =-0.1021657E+02-0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    1.5403


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.148831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.750143 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5322: real time    0.7758
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4623.61       4580.44

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5479: real time   19.3847


--------------------------------------- Iteration    413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0605
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7631: real time    3.7634
       DOS:  cpu time    0.0020: real time    0.0045
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8902: real time    3.9163

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2873267E+00  (-0.5259749E-02)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6809726 magnetization 

  free energy =  -0.143686147875E+04  energy without entropy=  -0.143685550751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.1800
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6296: real time    3.6300
       DOS:  cpu time    0.0020: real time    1.1192
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7569: real time    5.0217

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8072582E-02  (-0.8621694E-02)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6815375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.2219  2.0567  1.8692  1.8692  1.2213  1.2213  1.1302  1.1302  0.9153  0.9153
  0.9835  0.6742  0.6742  0.5114  0.5114  0.7452  0.6993  0.6993  0.2165  0.5222
  0.5222  0.4387  0.4387  0.5315  0.5315  0.2650  0.4083  0.4083  0.4445  0.4445
  0.3602  0.3602  0.3265  0.3661  0.3545

  free energy =  -0.143686955133E+04  energy without entropy=  -0.143686380631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5094: real time    3.5097
       DOS:  cpu time    0.0019: real time    0.0221
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6355: real time    3.6921

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3842194E-03  (-0.4577353E-03)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6810998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  2.2225  1.9995  1.9387  1.9387  1.1552  1.1552  1.2103  1.1883  1.0200  1.0200
  0.8321  0.7789  0.6936  0.6936  0.5251  0.5251  0.6174  0.6174  0.6510  0.6510
  0.2081  0.4628  0.4628  0.3945  0.3945  0.5061  0.5061  0.2893  0.3562  0.3562
  0.4481  0.4382  0.3339  0.3339  0.3796  0.3739

  free energy =  -0.143686993555E+04  energy without entropy=  -0.143686416440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    413(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1558
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.1506: real time    2.1509
       DOS:  cpu time    0.0018: real time    0.0240
    --------------------------------------------
      LOOP:  cpu time    2.2174: real time    2.3551

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2605411E-04  (-0.4621248E-04)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6810998 magnetization 

  free energy =  -0.143686996160E+04  energy without entropy=  -0.143686425685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.84991-17116.73509-17100.16182  -175.42395  -247.63331  -200.11636
  Hartree  2430.72388  2664.81815  2616.53290  -134.25528  -231.57162  -182.43645
  E(xc)   -3990.64003 -3990.70489 -3992.29382     0.67026     2.92336    -1.17011
  Local    2564.93583  2153.46757  2188.51386   307.39404   480.82573   382.41062
  n-local -2676.41830 -2676.41830 -2676.41830     0.00000     0.00000     0.00000
  augment  1410.39602  1410.39602  1410.39602     0.00000     0.00000     0.00000
  Kinetic 10501.50344 10496.93789 10507.06059    -4.34368    -2.97462     4.06651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.98054   -33.87011   -22.00203    -5.95860     1.56954     2.75421
  in kB     -19.87620   -24.05991   -15.62932    -4.23274     1.11493     1.95647
  external pressure =      -19.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.25 kB
  Total+kin.    -1.947      -6.835       5.042      -2.538       1.933       0.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.86996160 eV

  energy  without entropy=    -1436.86425685  energy(sigma->0) =    -1436.86806002
 
 d Force =-0.2789148E+00[-0.416E+00,-0.142E+00]  d Energy =-0.2788689E+00-0.458E-04
 d Force =-0.1054293E+02[-0.126E+02,-0.851E+01]  d Ewald  =-0.1054250E+02-0.432E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.2089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.869962  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.471274 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5439: real time    1.0109
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4624.45       4581.28

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4495: real time   17.5809


--------------------------------------- Iteration    414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0720
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7800: real time    3.7804
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9065: real time    3.9433

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2867631E+00  (-0.5832999E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6860533 magnetization 

  free energy =  -0.143658317242E+04  energy without entropy=  -0.143657113541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0756
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6206: real time    3.6210
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7560: real time    3.7915

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8532034E-02  (-0.9131303E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6877850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2164  2.0410  1.9563  1.9563  1.3519  1.2386  1.2386  1.0924  1.0924  1.0745
  0.8811  0.8811  0.6608  0.6608  0.5093  0.5093  0.7189  0.7189  0.6838  0.6838
  0.4179  0.4179  0.2494  0.2494  0.4749  0.4749  0.4938  0.4938  0.5177  0.3728
  0.3728  0.3218  0.4646  0.4027  0.4027  0.3597  0.4033  0.4033

  free energy =  -0.143659170446E+04  energy without entropy=  -0.143657982565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4264: real time    3.4267
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5624: real time    3.5899

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3846886E-03  (-0.4942379E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6864225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.2105  2.0362  1.9555  1.9555  1.4520  1.3304  1.3304  1.1025  1.1025  1.0400
  0.9199  0.9199  0.6787  0.6787  0.5054  0.5054  0.7048  0.7048  0.7285  0.7285
  0.3973  0.3973  0.5405  0.5405  0.5100  0.5100  0.2453  0.2531  0.4169  0.4169
  0.3086  0.4386  0.4386  0.4618  0.3720  0.3720  0.3587  0.4053  0.3976

  free energy =  -0.143659208914E+04  energy without entropy=  -0.143658014215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    414(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0634
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2766: real time    2.2768
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3380: real time    2.3686

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3141762E-04  (-0.5602315E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6864225 magnetization 

  free energy =  -0.143659212056E+04  energy without entropy=  -0.143658017927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5584: real time    0.5588
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.95960-17094.55582-17103.48168  -180.36313  -242.55008  -199.31126
  Hartree  2428.73626  2679.59254  2614.93531  -138.41408  -230.71148  -182.08548
  E(xc)   -3990.61680 -3990.90060 -3992.34610     0.74226     2.88247    -1.26222
  Local    2575.51511  2117.56865  2194.78988   316.16896   475.36962   381.10991
  n-local -2677.69353 -2677.69353 -2677.69353     0.00000     0.00000     0.00000
  augment  1410.15607  1410.15607  1410.15607     0.00000     0.00000     0.00000
  Kinetic 10502.71891 10498.31622 10507.58838    -3.33401    -2.78560     4.26992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.77506   -33.14796   -21.68314    -5.19999     2.20493     2.72087
  in kB     -19.73024   -23.54692   -15.40280    -3.69386     1.56629     1.93279
  external pressure =      -19.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.95 kB
  Total+kin.    -2.000      -6.062       5.207      -1.904       2.316       0.750


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.59212056 eV

  energy  without entropy=    -1436.58017927  energy(sigma->0) =    -1436.58814013
 
 d Force =-0.2777341E+00[-0.414E+00,-0.142E+00]  d Energy =-0.2778410E+00 0.107E-03
 d Force =-0.1074954E+02[-0.128E+02,-0.872E+01]  d Ewald  =-0.1074908E+02-0.470E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.2105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.592121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.193433 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5404: real time    1.0063
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4623.19       4578.89

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5203: real time   16.3777


--------------------------------------- Iteration    415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0587
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8236: real time    3.8239
       DOS:  cpu time    0.0020: real time    0.0044
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9498: real time    3.9741

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2818702E+00  (-0.7250097E-02)
 number of electron     895.9999767 magnetization 
 augmentation part      199.6905855 magnetization 

  free energy =  -0.143631021892E+04  energy without entropy=  -0.143628997283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6351: real time    3.6354
       DOS:  cpu time    0.0019: real time    0.0134
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7654: real time    3.8011

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9296706E-02  (-0.9931058E-02)
 number of electron     895.9999767 magnetization 
 augmentation part      199.6926069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2432  2.0974  1.9478  1.9478  1.9095  1.2621  1.2621  1.1257  1.1257  0.9067
  0.9067  0.7253  0.7253  0.4944  0.4944  0.6310  0.6310  0.6531  0.2590  0.2590
  0.4452  0.4452  0.5311  0.5311  0.5617  0.3556  0.3556  0.4044  0.4044  0.4427
  0.4427  0.4541  0.4541  0.3298  0.3518  0.3648

  free energy =  -0.143631951562E+04  energy without entropy=  -0.143629942735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4062: real time    3.4066
       DOS:  cpu time    0.0019: real time    0.0059
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5319: real time    3.5695

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4315586E-03  (-0.5819210E-03)
 number of electron     895.9999767 magnetization 
 augmentation part      199.6926014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.2592  1.9927  1.9927  2.0715  1.9674  1.2837  1.2837  1.1460  1.1460  0.9132
  0.9132  0.7303  0.7303  0.6568  0.6568  0.4930  0.4930  0.6534  0.5610  0.5610
  0.2510  0.2510  0.4253  0.4253  0.5380  0.5380  0.3611  0.3611  0.2930  0.3684
  0.3684  0.4446  0.4446  0.4363  0.4363  0.3634  0.3762

  free energy =  -0.143631994718E+04  energy without entropy=  -0.143629998166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    415(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0670
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2561: real time    2.2564
       DOS:  cpu time    0.0020: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    2.3154: real time    2.3567

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3111978E-04  (-0.6843339E-04)
 number of electron     895.9999767 magnetization 
 augmentation part      199.6926014 magnetization 

  free energy =  -0.143631997830E+04  energy without entropy=  -0.143629997895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5536: real time    0.5540
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.57929-17072.09041-17107.49680  -184.86093  -237.86087  -198.32653
  Hartree  2426.80967  2694.45642  2613.16380  -142.36738  -230.55756  -181.35416
  E(xc)   -3990.58145 -3991.07609 -3992.36094     0.81894     2.82520    -1.33323
  Local    2585.56142  2081.36524  2201.85662   324.44370   471.07315   379.23340
  n-local -2679.10304 -2679.10304 -2679.10304     0.00000     0.00000     0.00000
  augment  1409.90028  1409.90028  1409.90028     0.00000     0.00000     0.00000
  Kinetic 10503.94536 10499.75915 10508.06620    -2.41258    -2.62762     4.46610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.67853   -32.41992   -21.60536    -4.37825     2.85229     2.68558
  in kB     -19.66167   -23.02976   -15.34754    -3.11013     2.02615     1.90772
  external pressure =      -19.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.74 kB
  Total+kin.    -2.126      -5.269       5.185      -1.243       2.685       0.989


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.31997830 eV

  energy  without entropy=    -1436.29997895  energy(sigma->0) =    -1436.31331185
 
 d Force =-0.2721000E+00[-0.408E+00,-0.136E+00]  d Energy =-0.2721423E+00 0.423E-04
 d Force =-0.1083117E+02[-0.128E+02,-0.881E+01]  d Ewald  =-0.1083064E+02-0.530E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.2535


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.319978  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.921291 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5491: real time    1.7513
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4621.78       4578.75

    ORTHCH:  cpu time    0.2531: real time    0.2532
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5148: real time   17.1407


--------------------------------------- Iteration    416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0631
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8815: real time    3.8819
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    4.0097: real time    4.0374

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2736364E+00  (-0.8230325E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6961158 magnetization 

  free energy =  -0.143604631082E+04  energy without entropy=  -0.143601669011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.1567
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6160: real time    3.6164
       DOS:  cpu time    0.0022: real time    0.0474
    CHARGE:  cpu time    0.0580: real time    0.0702
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7430: real time    3.9600

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1026105E-01  (-0.1093640E-01)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6958585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2607  1.9822  1.9822  2.0302  2.0763  1.2774  1.2774  1.2033  1.2033  0.9515
  0.9515  0.7607  0.7607  0.7549  0.7549  0.6249  0.6249  0.4975  0.4975  0.6668
  0.4318  0.4318  0.2254  0.2660  0.2660  0.5076  0.5076  0.5225  0.4053  0.4053
  0.3222  0.3615  0.3615  0.4368  0.4368  0.3699  0.4169  0.4169  0.4674

  free energy =  -0.143605657187E+04  energy without entropy=  -0.143602684725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.3382
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5699: real time    3.5750
       DOS:  cpu time    0.0022: real time    0.0106
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6956: real time    3.9805

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4793096E-03  (-0.6386006E-03)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6959760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1007  1.9880  1.9880  1.7183  1.7183  1.6345  1.1981  1.1981  0.9719  0.9719
  0.7469  0.7469  0.8406  0.4845  0.4845  0.6211  0.6211  0.6180  0.6180  0.4109
  0.4109  0.2180  0.4376  0.4376  0.4804  0.2975  0.2975  0.4064  0.4064  0.4277
  0.4277  0.3418  0.3418  0.3587  0.3587

  free energy =  -0.143605705118E+04  energy without entropy=  -0.143602742862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    416(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0796
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.4695: real time    2.4698
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.5300: real time    2.5785

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.6594669E-04  (-0.9272414E-04)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6959760 magnetization 

  free energy =  -0.143605711713E+04  energy without entropy=  -0.143602750608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0668: real time    0.0670
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.58937-17049.57181-17112.22381  -188.82710  -233.68562  -197.18188
  Hartree  2425.43234  2709.25290  2611.26823  -146.08774  -230.86396  -180.26322
  E(xc)   -3990.53195 -3991.23037 -3992.34043     0.89916     2.75183    -1.38605
  Local    2594.53236  2045.32723  2209.72909   332.06510   467.82308   376.78610
  n-local -2680.56422 -2680.56422 -2680.56422     0.00000     0.00000     0.00000
  augment  1409.63375  1409.63375  1409.63375     0.00000     0.00000     0.00000
  Kinetic 10505.07944 10501.17631 10508.44999    -1.61113    -2.49352     4.67441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.63914   -31.60768   -21.67887    -3.56171     3.53181     2.62937
  in kB     -19.63369   -22.45277   -15.39976    -2.53009     2.50885     1.86779
  external pressure =      -19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.55 kB
  Total+kin.    -2.286      -4.405       5.040      -0.603       3.057       1.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05711713 eV

  energy  without entropy=    -1436.02750608  energy(sigma->0) =    -1436.04724678
 
 d Force =-0.2624740E+00[-0.398E+00,-0.127E+00]  d Energy =-0.2628612E+00 0.387E-03
 d Force =-0.1078198E+02[-0.128E+02,-0.877E+01]  d Ewald  =-0.1078142E+02-0.560E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.2632


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.057117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.658430 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5424: real time    1.1874
    FEWALD:  cpu time    0.0083: real time    0.0119

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4623.61       4577.06

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.9267: real time   17.4513


--------------------------------------- Iteration    417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0681
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7906: real time    3.7909
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9166: real time    3.9488

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2594788E+00  (-0.6568912E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6997367 magnetization 

  free energy =  -0.143579757242E+04  energy without entropy=  -0.143575678490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.1034
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6020: real time    3.6037
       DOS:  cpu time    0.0018: real time    0.0608
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7472: real time    3.8618

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9333825E-02  (-0.1006032E-01)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6998255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.1442  1.9790  1.9790  1.7584  1.7584  1.6284  1.1944  1.1944  1.1933  0.8449
  0.8449  0.8849  0.8849  0.6983  0.6983  0.4879  0.4879  0.6151  0.5595  0.5595
  0.4232  0.4232  0.2200  0.4730  0.4730  0.2799  0.2799  0.4787  0.3735  0.3735
  0.3456  0.3456  0.4106  0.4106  0.3534  0.4239  0.4239

  free energy =  -0.143580690624E+04  energy without entropy=  -0.143576618194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.9202
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4581: real time    3.4592
       DOS:  cpu time    0.0019: real time    0.2136
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5849: real time    4.6851

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4654159E-03  (-0.5929494E-03)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6995972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.1368  2.0234  2.0234  1.8380  1.6499  1.6499  1.2221  1.2221  1.1423  0.8911
  0.8911  0.8125  0.8125  0.7412  0.7412  0.4859  0.4859  0.5780  0.5780  0.5780
  0.5780  0.2142  0.4159  0.4159  0.4630  0.4630  0.2719  0.4760  0.2997  0.3450
  0.3450  0.4113  0.4113  0.3704  0.3704  0.3532  0.4189  0.4189

  free energy =  -0.143580737166E+04  energy without entropy=  -0.143576675599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    417(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.6553
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2747: real time    2.2750
       DOS:  cpu time    0.0017: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    2.3352: real time    2.9609

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3433060E-04  (-0.6623234E-04)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6995972 magnetization 

  free energy =  -0.143580740599E+04  energy without entropy=  -0.143576671842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.87886-17027.25435-17117.65463  -192.18012  -230.14223  -195.89238
  Hartree  2424.56590  2724.11285  2608.75336  -149.38633  -231.59153  -179.21087
  E(xc)   -3990.46183 -3991.35482 -3992.28886     0.98450     2.66700    -1.41955
  Local    2602.22451  2009.34685  2218.79521   338.80828   465.64045   374.20796
  n-local -2681.98265 -2681.98265 -2681.98265     0.00000     0.00000     0.00000
  augment  1409.36023  1409.36023  1409.36023     0.00000     0.00000     0.00000
  Kinetic 10506.13640 10502.51968 10508.84061    -0.95584    -2.38393     4.87690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.66778   -30.88370   -21.80821    -2.72952     4.18976     2.56205
  in kB     -19.65403   -21.93849   -15.49164    -1.93894     2.97623     1.81998
  external pressure =      -19.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.41 kB
  Total+kin.    -2.484      -3.598       4.842       0.027       3.400       1.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.80740599 eV

  energy  without entropy=    -1435.76671842  energy(sigma->0) =    -1435.79384347
 
 d Force =-0.2491510E+00[-0.385E+00,-0.114E+00]  d Energy =-0.2497111E+00 0.560E-03
 d Force =-0.1059742E+02[-0.126E+02,-0.860E+01]  d Ewald  =-0.1059684E+02-0.579E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1048: real time    8.4402


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0182

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.807406  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.408719 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5388: real time    1.4363
    FEWALD:  cpu time    0.0083: real time    0.0091

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4625.72       4577.48

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5824: real time   26.9358


--------------------------------------- Iteration    418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0940
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8138: real time    3.8142
       DOS:  cpu time    0.0019: real time    0.0190
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.9391: real time    4.0321

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2417998E+00  (-0.5751537E-02)
 number of electron     895.9999804 magnetization 
 augmentation part      199.7019813 magnetization 

  free energy =  -0.143556557185E+04  energy without entropy=  -0.143551206315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.1402
    SETDIJ:  cpu time    0.0242: real time    0.0246
     EDDAV:  cpu time    3.6478: real time    3.6482
       DOS:  cpu time    0.0020: real time    0.0080
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8878

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8072483E-02  (-0.8733064E-02)
 number of electron     895.9999804 magnetization 
 augmentation part      199.7031233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.1167  2.1167  1.8174  1.7833  1.3884  1.3884  1.1074  0.7429  0.7429  0.9594
  0.9594  0.8383  0.8383  0.9055  0.4403  0.4403  0.6256  0.6256  0.6517  0.4726
  0.4726  0.5155  0.2536  0.3536  0.3536  0.3084  0.3084  0.3638  0.3638  0.4297
  0.4297  0.4214  0.4214  0.3565  0.3827

  free energy =  -0.143557364434E+04  energy without entropy=  -0.143552025251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0753: real time    0.1672
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4672: real time    3.4674
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6358: real time    3.7197

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4081865E-03  (-0.5559741E-03)
 number of electron     895.9999804 magnetization 
 augmentation part      199.7024648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  2.0887  2.0887  1.8303  1.9045  1.4244  1.4244  1.1964  0.7553  0.7553  0.9529
  0.9529  0.8624  0.8624  0.8907  0.4346  0.4346  0.6623  0.6084  0.6084  0.4668
  0.4668  0.2478  0.3580  0.3580  0.5094  0.3028  0.3028  0.3525  0.3525  0.4388
  0.4388  0.4206  0.4206  0.3454  0.3870  0.3870

  free energy =  -0.143557405252E+04  energy without entropy=  -0.143552070886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    418(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0651: real time    0.1657
    SETDIJ:  cpu time    0.0256: real time    0.0280
     EDDAV:  cpu time    2.2035: real time    2.2037
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2961: real time    2.3996

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3349224E-04  (-0.6503558E-04)
 number of electron     895.9999804 magnetization 
 augmentation part      199.7024648 magnetization 

  free energy =  -0.143557408601E+04  energy without entropy=  -0.143552078147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5555: real time    0.5565
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0415
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.35203-17005.40843-17123.75412  -194.84704  -227.34503  -194.46898
  Hartree  2423.77284  2738.32965  2606.09234  -152.32863  -233.02938  -177.78969
  E(xc)   -3990.36929 -3991.44272 -3992.20561     1.07640     2.57799    -1.43969
  Local    2609.05448  1974.54766  2228.46691   344.66907   465.01395   371.09887
  n-local -2683.44249 -2683.44249 -2683.44249     0.00000     0.00000     0.00000
  augment  1409.09634  1409.09634  1409.09634     0.00000     0.00000     0.00000
  Kinetic 10507.10319 10503.75694 10509.22195    -0.47121    -2.34512     5.08268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.76844   -30.19455   -22.15618    -1.90142     4.87242     2.48318
  in kB     -19.72554   -21.44894   -15.73882    -1.35069     3.46116     1.76395
  external pressure =      -18.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.35 kB
  Total+kin.    -2.718      -2.818       4.477       0.633       3.749       1.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57408601 eV

  energy  without entropy=    -1435.52078147  energy(sigma->0) =    -1435.55631783
 
 d Force =-0.2328851E+00[-0.369E+00,-0.970E-01]  d Energy =-0.2333200E+00 0.435E-03
 d Force =-0.1027344E+02[-0.123E+02,-0.828E+01]  d Ewald  =-0.1027285E+02-0.591E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.2806


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.574086  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.175399 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5309: real time    0.9840
    FEWALD:  cpu time    0.0087: real time    0.0150

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4626.00       4575.52

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6381: real time   16.8196


--------------------------------------- Iteration    419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1673
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    3.7621: real time    3.7627
       DOS:  cpu time    0.0022: real time    0.0294
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8883: real time    4.0481

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2210705E+00  (-0.4296316E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7036100 magnetization 

  free energy =  -0.143535298201E+04  energy without entropy=  -0.143528490499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1752
    SETDIJ:  cpu time    0.0257: real time    0.0269
     EDDAV:  cpu time    3.7026: real time    3.7029
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8749: real time    3.9743

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6457036E-02  (-0.7099733E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7036351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  2.1321  2.0364  2.0364  1.8006  1.4731  1.4731  1.3143  0.7457  0.7457  0.8324
  0.8324  0.9317  0.8657  0.8657  0.8649  0.8649  0.6516  0.4437  0.4437  0.2828
  0.2828  0.5692  0.5692  0.4465  0.4465  0.2733  0.3774  0.3774  0.4447  0.4447
  0.3448  0.3448  0.4251  0.4251  0.4155  0.3587  0.3587  0.3750

  free energy =  -0.143535943905E+04  energy without entropy=  -0.143529129103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0657: real time    0.1240
    SETDIJ:  cpu time    0.0268: real time    0.0272
     EDDAV:  cpu time    3.2801: real time    3.2810
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4408: real time    3.5010

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3013259E-03  (-0.4099702E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7045741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7590
  2.0720  2.0418  2.0418  1.7851  1.4854  1.4854  1.3194  0.9343  0.9343  0.7427
  0.7427  0.9144  0.9144  0.9011  0.8646  0.8646  0.6533  0.4445  0.4445  0.5834
  0.5834  0.3214  0.3214  0.4514  0.4514  0.2810  0.2810  0.3744  0.3744  0.4545
  0.4545  0.3612  0.3612  0.4262  0.4262  0.3394  0.3764  0.3967  0.3967

  free energy =  -0.143535974037E+04  energy without entropy=  -0.143529172557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    419(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1057
    SETDIJ:  cpu time    0.0244: real time    0.0255
     EDDAV:  cpu time    2.1351: real time    2.1354
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1964: real time    2.2685

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2870664E-04  (-0.4770585E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7045741 magnetization 

  free energy =  -0.143535976908E+04  energy without entropy=  -0.143529168031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.93338-16984.31890-17130.45603  -196.76487  -225.40051  -192.91545
  Hartree  2423.47147  2752.27582  2602.95776  -154.85532  -235.20478  -176.22214
  E(xc)   -3990.25160 -3991.49118 -3992.09388     1.17322     2.48444    -1.44430
  Local    2614.56449  1940.75843  2239.10313   349.49497   466.02193   367.71424
  n-local -2684.88446 -2684.88446 -2684.88446     0.00000     0.00000     0.00000
  augment  1408.85000  1408.85000  1408.85000     0.00000     0.00000     0.00000
  Kinetic 10507.93947 10504.81992 10509.63259    -0.15622    -2.36699     5.25421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.87549   -29.62185   -22.52236    -1.10821     5.53408     2.38656
  in kB     -19.80158   -21.04212   -15.99894    -0.78723     3.93118     1.69531
  external pressure =      -18.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.33 kB
  Total+kin.    -2.938      -2.128       4.090       1.192       4.078       1.910


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.35976908 eV

  energy  without entropy=    -1435.29168031  energy(sigma->0) =    -1435.33707282
 
 d Force =-0.2140393E+00[-0.350E+00,-0.782E-01]  d Energy =-0.2143169E+00 0.278E-03
 d Force =-0.9806965E+01[-0.118E+02,-0.782E+01]  d Ewald  =-0.9806348E+01-0.618E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1688


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.359769  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.961082 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5307: real time    0.6522
    FEWALD:  cpu time    0.0086: real time    0.0137

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4630.22       4576.36

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3445: real time   16.1063


--------------------------------------- Iteration    420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1863
    SETDIJ:  cpu time    0.0252: real time    0.0376
     EDDAV:  cpu time    3.7437: real time    3.7441
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    4.0320

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1993090E+00  (-0.4194576E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7065528 magnetization 

  free energy =  -0.143516043133E+04  energy without entropy=  -0.143507517554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0670: real time    0.0995
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6760: real time    3.6775
       DOS:  cpu time    0.0020: real time    0.0059
    CHARGE:  cpu time    0.0587: real time    0.0607
    MIXING:  cpu time    0.0070: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8357: real time    3.8922

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6360546E-02  (-0.6984710E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7042236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  1.9580  1.9580  1.9680  2.0631  1.6108  1.2326  1.2326  1.2269  0.9883  0.9883
  0.7036  0.7036  0.8649  0.8649  0.6705  0.6705  0.5968  0.5053  0.5053  0.4372
  0.4372  0.5189  0.2938  0.2938  0.3732  0.3732  0.4508  0.3776  0.3776  0.2827
  0.3002  0.4003  0.4003  0.3519  0.3519  0.3926

  free energy =  -0.143516679188E+04  energy without entropy=  -0.143508166493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1437
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4517: real time    3.4565
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6312: real time    3.6793

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2690079E-03  (-0.4405361E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7057481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.0712  2.0712  1.9334  1.9334  1.6199  1.2703  1.2703  1.2235  0.9968  0.9968
  0.7102  0.7102  0.8709  0.8709  0.6981  0.6981  0.6957  0.6371  0.4320  0.4320
  0.3633  0.3633  0.2923  0.2923  0.2695  0.4963  0.4963  0.3812  0.3812  0.3290
  0.3290  0.4845  0.3658  0.3658  0.4302  0.4302  0.4124

  free energy =  -0.143516706089E+04  energy without entropy=  -0.143508216604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    420(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0815
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1889: real time    2.1892
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2586: real time    2.2983

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1490339E-04  (-0.5915331E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7057481 magnetization 

  free energy =  -0.143516707579E+04  energy without entropy=  -0.143508220567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5678: real time    0.5680
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0641: real time    0.0654
    FORHAR:  cpu time    0.0399: real time    0.0429
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.57355-16964.27443-17137.66315  -197.88009  -224.40571  -191.22706
  Hartree  2423.49344  2765.50390  2599.63868  -156.98456  -237.77731  -174.41974
  E(xc)   -3990.11800 -3991.50442 -3991.95787     1.26968     2.39124    -1.43373
  Local    2618.80183  1908.65445  2250.23489   353.23120   468.38655   363.98325
  n-local -2686.31818 -2686.31818 -2686.31818     0.00000     0.00000     0.00000
  augment  1408.60889  1408.60889  1408.60889     0.00000     0.00000     0.00000
  Kinetic 10508.66149 10505.68791 10510.03987     0.01990    -2.45325     5.36957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.07556   -29.27336   -23.04836    -0.34387     6.14152     2.27229
  in kB     -19.94370   -20.79457   -16.37259    -0.24427     4.36268     1.61414
  external pressure =      -19.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.41 kB
  Total+kin.    -3.201      -1.612       3.584       1.708       4.369       2.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.16707579 eV

  energy  without entropy=    -1435.08220567  energy(sigma->0) =    -1435.13878575
 
 d Force =-0.1927126E+00[-0.329E+00,-0.566E-01]  d Energy =-0.1926933E+00-0.193E-04
 d Force =-0.9197769E+01[-0.112E+02,-0.721E+01]  d Ewald  =-0.9197149E+01-0.619E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.3163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0397

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.167076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.768388 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5314: real time    0.9089
    FEWALD:  cpu time    0.0089: real time    0.0089

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4630.36       4576.36

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5696: real time   16.6791


--------------------------------------- Iteration    421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1185
    SETDIJ:  cpu time    0.0248: real time    0.0262
     EDDAV:  cpu time    3.7617: real time    3.7623
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8872: real time    3.9716

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1749301E+00  (-0.4976246E-02)
 number of electron     896.0000222 magnetization 
 augmentation part      199.7049748 magnetization 

  free energy =  -0.143499213079E+04  energy without entropy=  -0.143488890459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.1155
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6675: real time    3.6679
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time    3.8239: real time    3.8825

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6234101E-02  (-0.6902718E-02)
 number of electron     896.0000222 magnetization 
 augmentation part      199.7033462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.0811  2.0811  1.9225  1.9225  1.5996  1.3732  1.3732  1.2864  1.0310  1.0310
  0.7492  0.7492  0.9761  0.9293  0.7709  0.7709  0.6817  0.6817  0.6308  0.4942
  0.4942  0.3933  0.3933  0.2492  0.3171  0.3171  0.4299  0.4299  0.3767  0.3767
  0.2998  0.4632  0.3274  0.3391  0.3681  0.3681  0.3719  0.4142  0.4142

  free energy =  -0.143499836489E+04  energy without entropy=  -0.143489520017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.2228
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.4683: real time    3.4687
       DOS:  cpu time    0.0019: real time    0.0107
    CHARGE:  cpu time    0.0575: real time    0.0671
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6036: real time    3.8031

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2956646E-03  (-0.4230072E-03)
 number of electron     896.0000222 magnetization 
 augmentation part      199.7039234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1184  2.1184  1.8626  1.8626  1.6212  1.3301  1.3301  1.1341  1.0166  1.0166
  0.9993  0.8204  0.8204  0.7139  0.7139  0.5674  0.5674  0.3982  0.3982  0.4253
  0.4253  0.2973  0.2973  0.2688  0.2688  0.4816  0.4816  0.4744  0.3727  0.3727
  0.3197  0.3391  0.3981  0.3981  0.3938

  free energy =  -0.143499866055E+04  energy without entropy=  -0.143489549344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    421(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.1411
    SETDIJ:  cpu time    0.0250: real time    0.0529
     EDDAV:  cpu time    2.2583: real time    2.2586
       DOS:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3294: real time    2.4573

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2291562E-04  (-0.6499831E-04)
 number of electron     896.0000222 magnetization 
 augmentation part      199.7039234 magnetization 

  free energy =  -0.143499868347E+04  energy without entropy=  -0.143489558798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0591
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5558: real time    0.5567
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0632: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0684
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0034
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.25219-16945.55967-17145.24988  -198.14954  -224.44222  -189.39017
  Hartree  2423.65639  2778.24505  2596.34265  -158.82367  -240.88902  -172.64438
  E(xc)   -3989.96958 -3991.49210 -3991.80679     1.36940     2.30272    -1.41023
  Local    2621.95076  1878.23133  2261.56963   355.94968   472.32735   360.18380
  n-local -2687.71807 -2687.71807 -2687.71807     0.00000     0.00000     0.00000
  augment  1408.34746  1408.34746  1408.34746     0.00000     0.00000     0.00000
  Kinetic 10509.22447 10506.36724 10510.44343     0.04881    -2.58925     5.41052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.39223   -29.21024   -23.70305     0.39468     6.70958     2.14954
  in kB     -20.16865   -20.74973   -16.83766     0.28037     4.76621     1.52694
  external pressure =      -19.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.62 kB
  Total+kin.    -3.520      -1.320       2.983       2.183       4.637       2.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99868347 eV

  energy  without entropy=    -1434.89558798  energy(sigma->0) =    -1434.96431831
 
 d Force =-0.1684742E+00[-0.304E+00,-0.329E-01]  d Energy =-0.1683923E+00-0.819E-04
 d Force =-0.8450019E+01[-0.104E+02,-0.647E+01]  d Ewald  =-0.8449396E+01-0.623E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1694


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0497

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.998683  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.599996 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5366: real time    1.0493
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4630.78       4580.30

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6354: real time   17.2662


--------------------------------------- Iteration    422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0993
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7803: real time    3.7807
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9059: real time    3.9696

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1485621E+00  (-0.5254841E-02)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7001010 magnetization 

  free energy =  -0.143485009848E+04  energy without entropy=  -0.143472786659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0852
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6546: real time    3.6550
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7937: real time    3.8358

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7207147E-02  (-0.8003464E-02)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7004217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.0838  2.0838  1.9831  1.7787  1.7787  1.4022  1.4022  1.1077  1.1077  1.0748
  1.0748  1.0525  0.8064  0.6702  0.6702  0.6499  0.6499  0.4139  0.4139  0.4806
  0.4806  0.5232  0.5232  0.3068  0.3068  0.2626  0.2626  0.4098  0.4098  0.3795
  0.3795  0.3914  0.3914  0.3244  0.3441  0.4110  0.3926

  free energy =  -0.143485730563E+04  energy without entropy=  -0.143473571211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1123: real time    0.6174
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.4295: real time    3.4300
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0583: real time    0.0618
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6345: real time    4.1448

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3381114E-03  (-0.5235267E-03)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7015360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1384  2.1384  2.0538  1.7626  1.7626  1.4366  1.4366  1.1468  1.1468  1.0932
  1.0430  1.0430  0.8292  0.6584  0.6584  0.6188  0.6188  0.6484  0.4928  0.4928
  0.4072  0.4072  0.2410  0.3047  0.3047  0.4349  0.4349  0.4770  0.4770  0.3060
  0.3060  0.3605  0.3605  0.3873  0.3873  0.3675  0.3675  0.4027

  free energy =  -0.143485764374E+04  energy without entropy=  -0.143473588587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    422(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1024: real time    0.4831
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.2564: real time    2.2567
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3853: real time    2.7670

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4224550E-04  (-0.6162386E-04)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7015360 magnetization 

  free energy =  -0.143485768599E+04  energy without entropy=  -0.143473598133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.98098-16928.44344-17153.06578  -197.54118  -225.57275  -187.38240
  Hartree  2425.11999  2789.39681  2592.00879  -160.03016  -244.61906  -170.70120
  E(xc)   -3989.80158 -3991.43872 -3991.64065     1.46507     2.21912    -1.37539
  Local    2622.81880  1850.90308  2274.05861   357.20626   477.96431   356.09797
  n-local -2689.12302 -2689.12302 -2689.12302     0.00000     0.00000     0.00000
  augment  1408.08892  1408.08892  1408.08892     0.00000     0.00000     0.00000
  Kinetic 10509.65547 10506.85328 10510.86347    -0.02290    -2.75052     5.35895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.85388   -29.39456   -24.44114     1.07710     7.24110     1.99793
  in kB     -20.49659   -20.88067   -17.36197     0.76512     5.14377     1.41925
  external pressure =      -19.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.94 kB
  Total+kin.    -3.912      -1.232       2.322       2.597       4.889       2.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.85768599 eV

  energy  without entropy=    -1434.73598133  energy(sigma->0) =    -1434.81711777
 
 d Force =-0.1407498E+00[-0.276E+00,-0.588E-02]  d Energy =-0.1409975E+00 0.248E-03
 d Force =-0.7572198E+01[-0.955E+01,-0.559E+01]  d Ewald  =-0.7571572E+01-0.626E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.2529


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.857686  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.458999 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5304: real time    0.7466
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4626.84       4578.19

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7150: real time   17.3703


--------------------------------------- Iteration    423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0593
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8331: real time    3.8334
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9598: real time    3.9826

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1195305E+00  (-0.6383758E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6998733 magnetization 

  free energy =  -0.143473811319E+04  energy without entropy=  -0.143459976660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0668
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6481: real time    3.6487
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7768: real time    3.8103

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8213948E-02  (-0.8985247E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6972411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.0734  2.0734  2.0252  1.8630  1.4712  1.4712  1.1450  1.1450  0.9960  0.9960
  0.6671  0.6671  0.7783  0.7783  0.7283  0.5830  0.5830  0.5614  0.5614  0.4661
  0.4661  0.4030  0.4030  0.2399  0.3684  0.3684  0.4033  0.4033  0.2957  0.3274
  0.3274  0.3414  0.3414  0.3873  0.3873

  free energy =  -0.143474632714E+04  energy without entropy=  -0.143460793616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0635
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5133: real time    3.5137
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6502: real time    3.6706

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4297760E-03  (-0.6016058E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6991083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.0832  2.0832  2.0467  1.7510  1.4783  1.4783  1.1408  1.1408  1.0719  1.0719
  0.7842  0.7842  0.6384  0.6384  0.7367  0.6279  0.6279  0.5451  0.5451  0.4590
  0.4590  0.4143  0.4143  0.2404  0.3595  0.3595  0.4024  0.4024  0.3471  0.3471
  0.3250  0.3250  0.3195  0.3195  0.3851  0.3648

  free energy =  -0.143474675691E+04  energy without entropy=  -0.143460826828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    423(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0614
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2645: real time    2.2648
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3259: real time    2.3534

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.7082126E-05  (-0.7609827E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6991083 magnetization 

  free energy =  -0.143474676400E+04  energy without entropy=  -0.143460831382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5635: real time    0.5639
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.80261-16913.17113-17160.94061  -196.03493  -227.83554  -185.17386
  Hartree  2426.13705  2799.80835  2587.77176  -160.87955  -248.79473  -168.49386
  E(xc)   -3989.61703 -3991.34925 -3991.44997     1.56385     2.14597    -1.32729
  Local    2623.16670  1825.92145  2286.39174   357.29367   485.15314   351.64124
  n-local -2690.45932 -2690.45932 -2690.45932     0.00000     0.00000     0.00000
  augment  1407.85774  1407.85774  1407.85774     0.00000     0.00000     0.00000
  Kinetic 10510.00595 10507.24431 10511.26756    -0.19590    -2.93217     5.21918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.34301   -29.77932   -25.19257     1.74714     7.73667     1.86542
  in kB     -20.84404   -21.15399   -17.89575     1.24109     5.49581     1.32511
  external pressure =      -19.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.32 kB
  Total+kin.    -4.291      -1.319       1.655       2.982       5.130       2.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.74676400 eV

  energy  without entropy=    -1434.60831382  energy(sigma->0) =    -1434.70061394
 
 d Force =-0.1102410E+00[-0.245E+00, 0.244E-01]  d Energy =-0.1109220E+00 0.681E-03
 d Force =-0.6576438E+01[-0.856E+01,-0.459E+01]  d Ewald  =-0.6575809E+01-0.629E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.746764  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.348077 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5245: real time    0.5819
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4628.25       4579.88

    ORTHCH:  cpu time    0.2531: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.6424: real time   15.8691


--------------------------------------- Iteration    424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7198: real time    3.7202
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8491: real time    3.8744

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8577792E-01  (-0.5673159E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6971704 magnetization 

  free energy =  -0.143466097900E+04  energy without entropy=  -0.143450881413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0611
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6188: real time    3.6192
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7577: real time    3.7754

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7203274E-02  (-0.7899532E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6935165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1226  2.0441  1.9302  1.8849  1.5357  1.5357  1.1243  1.1243  1.0787  1.0787
  0.9434  0.9434  0.7448  0.7448  0.7492  0.7492  0.5506  0.5506  0.5697  0.5697
  0.4773  0.4773  0.4102  0.4102  0.2446  0.2969  0.2969  0.3424  0.3424  0.3527
  0.3527  0.4361  0.4361  0.3515  0.3515  0.4160  0.4160  0.3749

  free energy =  -0.143466818227E+04  energy without entropy=  -0.143451639667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0635
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6375: real time    3.6379
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0613
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7789: real time    3.7981

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3567239E-03  (-0.6013847E-03)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6953121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.2080  2.0780  1.8541  1.8541  1.5746  1.5746  1.1805  1.1805  1.2336  1.2336
  0.7630  0.7630  0.9199  0.9199  0.7992  0.7992  0.5634  0.5634  0.5795  0.5795
  0.4873  0.4873  0.2446  0.4003  0.4003  0.3240  0.3240  0.3849  0.3849  0.3082
  0.3082  0.4347  0.4347  0.3468  0.3468  0.4195  0.3599  0.3599  0.3783

  free energy =  -0.143466853900E+04  energy without entropy=  -0.143451665968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    424(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2842: real time    2.2845
       DOS:  cpu time    0.0019: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    2.3542: real time    2.3832

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.6023423E-05  (-0.8197126E-04)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6953121 magnetization 

  free energy =  -0.143466853297E+04  energy without entropy=  -0.143451670649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0351: real time    0.0351
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.79409-16899.95335-17168.68711  -193.62308  -231.24308  -182.72638
  Hartree  2427.35273  2809.08284  2583.45252  -161.29464  -253.53462  -166.33476
  E(xc)   -3989.42923 -3991.23345 -3991.24231     1.66302     2.08300    -1.26412
  Local    2622.43364  1803.91659  2298.58508   356.10929   493.97435   347.09994
  n-local -2691.74383 -2691.74383 -2691.74383     0.00000     0.00000     0.00000
  augment  1407.65299  1407.65299  1407.65299     0.00000     0.00000     0.00000
  Kinetic 10510.20930 10507.47042 10511.52434    -0.46164    -3.10307     4.99397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.94997   -30.43927   -26.08979     2.39295     8.17657     1.76865
  in kB     -21.27521   -21.62278   -18.53310     1.69985     5.80829     1.25637
  external pressure =      -20.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.82 kB
  Total+kin.    -4.719      -1.641       0.890       3.330       5.351       2.653


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.66853297 eV

  energy  without entropy=    -1434.51670649  energy(sigma->0) =    -1434.61792414
 
 d Force =-0.7747121E-01[-0.212E+00, 0.566E-01]  d Energy =-0.7823102E-01 0.760E-03
 d Force =-0.5480503E+01[-0.747E+01,-0.349E+01]  d Ewald  =-0.5479859E+01-0.644E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.668533  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.269846 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5260: real time    0.5832
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4630.08       4580.16

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6667: real time   15.8858


--------------------------------------- Iteration    425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0589
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7785: real time    3.7789
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9076: real time    3.9287

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5151663E-01  (-0.5977864E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.6908783 magnetization 

  free energy =  -0.143461702236E+04  energy without entropy=  -0.143445675476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0673
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6131: real time    3.6135
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7549: real time    3.7781

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7810710E-02  (-0.8480767E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.6914601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.2223  1.9785  1.7746  1.7746  1.7379  1.7379  1.1100  1.1100  1.0757  1.0757
  0.8420  0.8420  0.7857  0.7857  0.7225  0.7225  0.5574  0.5574  0.4134  0.4134
  0.3051  0.3051  0.4776  0.4194  0.4194  0.4261  0.4261  0.3345  0.3345  0.2858
  0.3084  0.3084  0.3657  0.3657  0.4090  0.3733

  free energy =  -0.143462483307E+04  energy without entropy=  -0.143446494750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0621
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4966: real time    3.4971
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6297: real time    3.6566

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2881289E-03  (-0.5803355E-03)
 number of electron     896.0000162 magnetization 
 augmentation part      199.6903427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.2830  2.1054  1.8589  1.7764  1.7764  1.5791  1.1251  1.1251  1.0451  1.0451
  0.8562  0.8562  0.8012  0.8012  0.7587  0.7587  0.5501  0.5501  0.5246  0.5246
  0.4602  0.4602  0.3011  0.3011  0.4352  0.4352  0.3275  0.3275  0.2844  0.3076
  0.3076  0.3826  0.3826  0.3828  0.3828  0.3711  0.3711

  free energy =  -0.143462512120E+04  energy without entropy=  -0.143446499533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    425(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0609
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.2491: real time    2.2494
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3123: real time    2.3383

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2042412E-04  (-0.7569552E-04)
 number of electron     896.0000162 magnetization 
 augmentation part      199.6903427 magnetization 

  free energy =  -0.143462514163E+04  energy without entropy=  -0.143446509474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.05839-16888.95963-17176.11308  -190.30990  -235.77990  -179.99950
  Hartree  2429.04535  2816.71217  2579.06710  -161.14825  -258.56604  -163.77921
  E(xc)   -3989.23045 -3991.08255 -3991.02009     1.76035     2.02985    -1.19658
  Local    2620.42096  1785.63874  2310.47069   353.47491   504.07466   341.91240
  n-local -2692.93118 -2692.93118 -2692.93118     0.00000     0.00000     0.00000
  augment  1407.49676  1407.49676  1407.49676     0.00000     0.00000     0.00000
  Kinetic 10510.28772 10507.57417 10511.67365    -0.80104    -3.23960     4.73927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.60071   -31.18300   -26.98762     2.97607     8.51896     1.67638
  in kB     -21.73746   -22.15110   -19.17088     2.11407     6.05152     1.19083
  external pressure =      -21.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.36 kB
  Total+kin.    -5.144      -2.063       0.133       3.615       5.525       2.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.62514163 eV

  energy  without entropy=    -1434.46509474  energy(sigma->0) =    -1434.57179266
 
 d Force =-0.4307188E-01[-0.177E+00, 0.911E-01]  d Energy =-0.4339135E-01 0.319E-03
 d Force =-0.4303696E+01[-0.631E+01,-0.230E+01]  d Ewald  =-0.4303047E+01-0.649E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.625142  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.226454 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5228: real time    0.5887
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4630.78       4577.77

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.5366: real time   15.7752


--------------------------------------- Iteration    426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0600
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7410: real time    3.7414
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0627
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8722: real time    3.8949

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1434015E-01  (-0.4900769E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6876478 magnetization 

  free energy =  -0.143461078105E+04  energy without entropy=  -0.143444898761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0569
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6316: real time    3.6321
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.7866

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6721779E-02  (-0.7475233E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6843384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.3930  2.1065  1.8697  1.8049  1.8049  1.5578  1.1832  1.1832  1.0740  1.0740
  0.9137  0.9137  0.9205  0.9205  0.7023  0.7023  0.6338  0.6338  0.5413  0.5413
  0.3230  0.3230  0.2355  0.4859  0.4859  0.3902  0.3902  0.4386  0.4386  0.3289
  0.3289  0.2824  0.2935  0.4038  0.4038  0.3493  0.3753  0.3753  0.4386

  free energy =  -0.143461750283E+04  energy without entropy=  -0.143445535122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0584
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5369: real time    3.5373
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6765: real time    3.6931

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2929548E-03  (-0.5183832E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6841238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.3609  2.0989  1.8713  1.8713  1.6760  1.0487  1.0487  1.0702  1.0702  0.9299
  0.9299  0.9518  0.9518  0.6811  0.6811  0.5129  0.5129  0.3819  0.3819  0.5339
  0.5339  0.4484  0.4484  0.2225  0.3610  0.3610  0.2771  0.2771  0.2723  0.3029
  0.3646  0.3646  0.3896  0.3896  0.3835

  free energy =  -0.143461779578E+04  energy without entropy=  -0.143445592756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    426(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0754: real time    0.0832
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.1615: real time    2.1617
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2642: real time    2.2726

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2301369E-04  (-0.5913332E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6841238 magnetization 

  free energy =  -0.143461781880E+04  energy without entropy=  -0.143445593546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0646: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.71826-16880.31355-17183.02745  -186.11302  -241.40089  -176.95018
  Hartree  2431.13057  2822.72158  2574.51610  -160.36055  -263.97124  -161.31951
  E(xc)   -3989.03847 -3990.90342 -3990.79424     1.85809     1.98899    -1.12407
  Local    2617.22711  1771.05660  2321.94240   349.32707   515.49240   336.56143
  n-local -2693.99083 -2693.99083 -2693.99083     0.00000     0.00000     0.00000
  augment  1407.35695  1407.35695  1407.35695     0.00000     0.00000     0.00000
  Kinetic 10510.27126 10507.57741 10511.71864    -1.20773    -3.31623     4.45842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.39315   -32.12673   -27.90991     3.50386     8.79304     1.62609
  in kB     -22.30038   -22.82148   -19.82603     2.48900     6.24621     1.15511
  external pressure =      -21.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.98 kB
  Total+kin.    -5.633      -2.674      -0.631       3.845       5.674       2.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.61781880 eV

  energy  without entropy=    -1434.45593546  energy(sigma->0) =    -1434.56385768
 
 d Force =-0.7206289E-02[-0.141E+00, 0.126E+00]  d Energy =-0.7322831E-02 0.117E-03
 d Force =-0.3072864E+01[-0.510E+01,-0.105E+01]  d Ewald  =-0.3072172E+01-0.692E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.617819  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.219131 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5216: real time    0.5894
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4632.75       4582.97

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5352: real time   15.7449


--------------------------------------- Iteration    427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0617
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7188: real time    3.7192
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8467: real time    3.8721

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2133603E-01  (-0.5339895E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.6777960 magnetization 

  free energy =  -0.143463913181E+04  energy without entropy=  -0.143448138134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0744
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6190: real time    3.6197
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7543: real time    3.7895

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7055052E-02  (-0.7814207E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6762654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.3935  2.1111  1.9155  1.9155  1.7161  1.1661  1.1661  1.0568  1.0568  1.0054
  0.9318  0.9318  0.9159  0.7715  0.7715  0.5286  0.5286  0.5420  0.5420  0.4614
  0.4614  0.2170  0.2882  0.2882  0.4938  0.4027  0.4027  0.3505  0.3505  0.2891
  0.2891  0.4303  0.4303  0.3097  0.3928  0.3928  0.3421

  free energy =  -0.143464618686E+04  energy without entropy=  -0.143448851419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0790
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4955: real time    3.4958
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6380: real time    3.6713

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3541502E-03  (-0.4795323E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6771467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.3709  2.1014  1.9161  1.9161  1.6593  1.3077  1.3077  1.0491  1.0491  1.0209
  0.9210  0.9210  0.9187  0.7812  0.7812  0.5840  0.5840  0.5644  0.5644  0.5467
  0.3083  0.3083  0.4114  0.4114  0.4612  0.4612  0.2450  0.2450  0.3866  0.3866
  0.3310  0.3310  0.2964  0.3438  0.3945  0.3945  0.3720  0.3963

  free energy =  -0.143464654101E+04  energy without entropy=  -0.143448906222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    427(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0862
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1566: real time    2.1570
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2355: real time    2.2703

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3669564E-04  (-0.5155295E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6771467 magnetization 

  free energy =  -0.143464657771E+04  energy without entropy=  -0.143448900942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.91015-16874.08448-17189.24743  -181.06187  -248.03221  -173.53775
  Hartree  2433.41297  2827.33947  2570.20204  -159.06659  -269.48385  -158.67447
  E(xc)   -3988.85410 -3990.69707 -3990.56609     1.95607     1.95838    -1.04519
  Local    2613.27773  1760.14610  2332.46711   343.84395   527.83688   330.73696
  n-local -2694.91208 -2694.91208 -2694.91208     0.00000     0.00000     0.00000
  augment  1407.24099  1407.24099  1407.24099     0.00000     0.00000     0.00000
  Kinetic 10510.15807 10507.48346 10511.62245    -1.65891    -3.33414     4.17130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.21804   -33.11508   -28.82448     4.01265     8.94505     1.65085
  in kB     -22.88635   -23.52357   -20.47571     2.85042     6.35419     1.17270
  external pressure =      -22.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -3.62 kB
  Total+kin.    -6.111      -3.362      -1.377       4.048       5.763       2.912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.64657771 eV

  energy  without entropy=    -1434.48900942  energy(sigma->0) =    -1434.59405495
 
 d Force = 0.2923453E-01[-0.104E+00, 0.163E+00]  d Energy = 0.2875891E-01 0.476E-03
 d Force =-0.1817551E+01[-0.386E+01, 0.227E+00]  d Ewald  =-0.1816855E+01-0.696E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.3416


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.646578  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.247890 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5255: real time    0.6480
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4635.56       4584.94

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4125: real time   15.9662


--------------------------------------- Iteration    428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0719
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7391: real time    3.7395
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8712: real time    3.9027

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5565853E-01  (-0.5114849E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.6724727 magnetization 

  free energy =  -0.143470219954E+04  energy without entropy=  -0.143455409797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0708
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6049: real time    3.6054
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7505: real time    3.7712

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7101425E-02  (-0.7717766E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6696982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.4892  2.0173  2.0173  1.6785  1.3772  1.3772  1.3320  1.0490  1.0490  0.8162
  0.8162  0.9279  0.9279  0.7050  0.7050  0.5162  0.5162  0.5430  0.5430  0.5206
  0.2267  0.3150  0.3150  0.4500  0.4500  0.3020  0.3020  0.3817  0.3817  0.3866
  0.3866  0.3959  0.2949  0.3202  0.3202

  free energy =  -0.143470930097E+04  energy without entropy=  -0.143456110285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0603
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4947: real time    3.4951
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6347: real time    3.6508

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3841860E-03  (-0.4757001E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6690474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.5008  2.0414  2.0414  1.6366  1.3747  1.3747  1.3727  1.0791  1.0791  0.8524
  0.8524  0.9259  0.9259  0.7131  0.7131  0.5684  0.5684  0.5875  0.5875  0.5280
  0.3277  0.3277  0.2592  0.2592  0.4060  0.4060  0.4706  0.4347  0.4347  0.2569
  0.3461  0.3461  0.3586  0.3586  0.3172  0.3253

  free energy =  -0.143470968515E+04  energy without entropy=  -0.143456178758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    428(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0644
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1832: real time    2.1835
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2599: real time    2.2748

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2895725E-04  (-0.5432440E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6690474 magnetization 

  free energy =  -0.143470971411E+04  energy without entropy=  -0.143456162230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5632: real time    0.5633
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.77638-16870.28808-17194.60768  -175.19842  -255.56959  -169.72751
  Hartree  2435.63333  2830.22875  2566.09047  -157.35657  -275.16885  -155.91256
  E(xc)   -3988.67788 -3990.46455 -3990.34598     2.05457     1.93706    -0.96125
  Local    2608.90100  1753.16652  2341.81504   337.14283   541.07992   324.46139
  n-local -2695.63809 -2695.63809 -2695.63809     0.00000     0.00000     0.00000
  augment  1407.16275  1407.16275  1407.16275     0.00000     0.00000     0.00000
  Kinetic 10509.92013 10507.26410 10511.42150    -2.14045    -3.27846     3.88193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.10661   -34.20007   -29.73346     4.50195     9.00008     1.74201
  in kB     -23.51755   -24.29430   -21.12141     3.19800     6.39328     1.23745
  external pressure =      -22.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.29 kB
  Total+kin.    -6.601      -4.165      -2.105       4.225       5.809       3.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.70971411 eV

  energy  without entropy=    -1434.56162230  energy(sigma->0) =    -1434.66035017
 
 d Force = 0.6362776E-01[-0.710E-01, 0.198E+00]  d Energy = 0.6313640E-01 0.491E-03
 d Force =-0.5702721E+00[-0.264E+01, 0.150E+01]  d Ewald  =-0.5695574E+00-0.715E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.709714  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.311027 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5315: real time    0.5830
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4637.95       4585.08

    ORTHCH:  cpu time    0.2507: real time    0.2507
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4635: real time   15.6594


--------------------------------------- Iteration    429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0601
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7216: real time    3.7220
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0631: real time    0.0633
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8526: real time    3.8754

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8596079E-01  (-0.5650183E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6642084 magnetization 

  free energy =  -0.143479564594E+04  energy without entropy=  -0.143466013808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0606
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6476: real time    3.6479
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7876: real time    3.8050

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7897547E-02  (-0.8559610E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6600074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.4958  2.0477  2.0477  1.7217  1.3322  1.3322  1.3315  1.1815  1.1815  0.8590
  0.8590  0.9221  0.9221  0.8311  0.8311  0.6835  0.6835  0.5226  0.5226  0.5497
  0.5497  0.4842  0.4842  0.4095  0.4095  0.2357  0.3078  0.3078  0.3385  0.3385
  0.2877  0.3098  0.3098  0.3678  0.3678  0.4060  0.4060  0.3557

  free energy =  -0.143480354349E+04  energy without entropy=  -0.143466799194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.1982
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5031: real time    3.5035
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6432: real time    3.7971

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3703706E-03  (-0.5515720E-03)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6609516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.4951  2.0835  2.0835  1.6866  1.2124  1.2124  1.3335  1.2956  1.2956  0.8503
  0.8503  0.9565  0.9565  0.8824  0.8824  0.6730  0.6730  0.5826  0.5826  0.5572
  0.5572  0.3137  0.3137  0.4239  0.4239  0.2362  0.3556  0.3556  0.4401  0.4401
  0.3852  0.3852  0.2827  0.2827  0.4139  0.3005  0.3712  0.3712  0.3335

  free energy =  -0.143480391386E+04  energy without entropy=  -0.143466855181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    429(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0601
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2150: real time    2.2153
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2859: real time    2.3024

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2808536E-04  (-0.6293441E-04)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6609516 magnetization 

  free energy =  -0.143480394195E+04  energy without entropy=  -0.143466852000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5641: real time    0.5644
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.45868-16868.88808-17198.96422  -168.57487  -263.88391  -165.49399
  Hartree  2437.76436  2831.57311  2562.60346  -155.37480  -280.84920  -152.78698
  E(xc)   -3988.50625 -3990.20843 -3990.13131     2.14824     1.92439    -0.87437
  Local    2604.32164  1749.98697  2349.44439   329.39010   554.86872   317.44943
  n-local -2696.20819 -2696.20819 -2696.20819     0.00000     0.00000     0.00000
  augment  1407.12374  1407.12374  1407.12374     0.00000     0.00000     0.00000
  Kinetic 10509.55410 10506.94942 10511.13587    -2.60242    -3.15088     3.61035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.04076   -35.30293   -30.62775     4.98625     8.90912     1.90444
  in kB     -24.18113   -25.07773   -21.75667     3.54203     6.32866     1.35283
  external pressure =      -23.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.98 kB
  Total+kin.    -7.093      -5.028      -2.810       4.390       5.778       3.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.80394195 eV

  energy  without entropy=    -1434.66852000  energy(sigma->0) =    -1434.75880130
 
 d Force = 0.9434692E-01[-0.416E-01, 0.230E+00]  d Energy = 0.9422783E-01 0.119E-03
 d Force = 0.6377981E+00[-0.147E+01, 0.274E+01]  d Ewald  = 0.6385387E+00-0.741E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.803942  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.405255 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5204: real time    0.5748
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36878.20 KBytes
  max/ min on nodes  :       4639.50       4589.16

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5027: real time   15.8202


--------------------------------------- Iteration    430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0572
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7863: real time    3.7866
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9109: real time    3.9325

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1125016E+00  (-0.5328349E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6551843 magnetization 

  free energy =  -0.143491641544E+04  energy without entropy=  -0.143479404685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0685
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6879: real time    3.6883
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8213: real time    3.8500

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7459193E-02  (-0.8196908E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6503071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.4063  2.0623  2.0623  1.5322  1.5322  1.3642  1.3642  1.1391  1.1391  0.8621
  0.8621  0.7445  0.7445  0.7999  0.7999  0.6253  0.6253  0.5275  0.5275  0.4261
  0.4261  0.5168  0.2701  0.2701  0.2375  0.2375  0.4351  0.4351  0.3488  0.3488
  0.3002  0.4134  0.4134  0.3421  0.3421  0.3733

  free energy =  -0.143492387463E+04  energy without entropy=  -0.143480187229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0658
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5662: real time    3.5666
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7069: real time    3.7260

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3547357E-03  (-0.5394575E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6508686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.3954  2.0333  2.0333  1.5209  1.5209  1.4592  1.2082  1.2082  1.2649  0.8928
  0.8928  0.7206  0.7206  0.8277  0.8277  0.7256  0.7256  0.5106  0.5106  0.2650
  0.2650  0.2300  0.4277  0.4277  0.5202  0.2605  0.3424  0.3424  0.4406  0.4406
  0.3053  0.4262  0.4063  0.4063  0.3468  0.3468  0.3646

  free energy =  -0.143492422937E+04  energy without entropy=  -0.143480199527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    430(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2151: real time    2.2153
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2877: real time    2.3133

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2795704E-04  (-0.6519297E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6508686 magnetization 

  free energy =  -0.143492425732E+04  energy without entropy=  -0.143480210556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5617: real time    0.5624
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.09415-16869.79460-17202.19868  -161.25427  -272.82554  -160.82389
  Hartree  2439.96899  2831.16623  2559.62315  -152.71109  -286.47221  -149.55875
  E(xc)   -3988.35220 -3989.93966 -3989.94060     2.23886     1.91650    -0.78577
  Local    2599.51906  1750.76912  2355.41793   320.19297   569.04572   309.93963
  n-local -2696.51922 -2696.51922 -2696.51922     0.00000     0.00000     0.00000
  augment  1407.11174  1407.11174  1407.11174     0.00000     0.00000     0.00000
  Kinetic 10509.01468 10506.47977 10510.74846    -3.01387    -2.94641     3.34281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.98257   -36.35809   -31.38870     5.45260     8.71808     2.11403
  in kB     -24.85016   -25.82727   -22.29722     3.87330     6.19296     1.50172
  external pressure =      -24.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.62 kB
  Total+kin.    -7.563      -5.900      -3.407       4.537       5.701       3.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92425732 eV

  energy  without entropy=    -1434.80210556  energy(sigma->0) =    -1434.88354007
 
 d Force = 0.1203289E+00[-0.170E-01, 0.258E+00]  d Energy = 0.1203154E+00 0.135E-04
 d Force = 0.1775871E+01[-0.363E+00, 0.391E+01]  d Ewald  = 0.1776588E+01-0.716E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.924257  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.525570 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5374: real time    0.6089
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4637.81       4589.58

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.6795: real time   16.0915


--------------------------------------- Iteration    431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0623
    SETDIJ:  cpu time    0.0248: real time    0.0262
     EDDAV:  cpu time    3.8054: real time    3.8069
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9326: real time    3.9648

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1313595E+00  (-0.5864420E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6463782 magnetization 

  free energy =  -0.143505558889E+04  energy without entropy=  -0.143494488511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.1022
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6884: real time    3.6887
       DOS:  cpu time    0.0021: real time    0.0074
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8464: real time    3.8879

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8200414E-02  (-0.8873670E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6405945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.3952  2.0117  2.0117  1.6990  1.5412  1.5412  1.3630  1.0631  1.0631  1.1351
  1.1351  0.7492  0.7492  0.8260  0.8260  0.7771  0.7771  0.4955  0.4955  0.4501
  0.4501  0.5309  0.5309  0.5025  0.5025  0.3146  0.3146  0.2708  0.2708  0.2517
  0.3009  0.3129  0.3129  0.3998  0.3998  0.4305  0.4120  0.3707  0.3417

  free energy =  -0.143506378930E+04  energy without entropy=  -0.143495305559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0735
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5074: real time    3.5078
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6473: real time    3.6754

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4215409E-03  (-0.5332910E-03)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6411423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.3685  2.2016  1.7409  1.6697  1.6697  1.4788  1.3006  1.1611  1.0506  1.0506
  0.8029  0.8029  0.7622  0.6654  0.6654  0.6135  0.6135  0.5923  0.4723  0.4723
  0.5381  0.5381  0.4106  0.4106  0.3929  0.3929  0.2845  0.2845  0.2706  0.2706
  0.3409  0.3409  0.3433  0.3433  0.3271

  free energy =  -0.143506421085E+04  energy without entropy=  -0.143495356246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    431(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0746
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2879: real time    2.2892
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3610: real time    2.3913

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3980634E-04  (-0.6981107E-04)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6411423 magnetization 

  free energy =  -0.143506425065E+04  energy without entropy=  -0.143495360466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.2056: real time    0.2055
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.80638-16872.87524-17204.22208  -153.30609  -282.23010  -155.71869
  Hartree  2442.24461  2829.06149  2557.08130  -149.79268  -292.10422  -145.96749
  E(xc)   -3988.21555 -3989.66299 -3989.77549     2.32080     1.91394    -0.69303
  Local    2594.58747  1755.26685  2359.61186   310.04967   583.48400   301.68305
  n-local -2696.57031 -2696.57031 -2696.57031     0.00000     0.00000     0.00000
  augment  1407.10874  1407.10874  1407.10874     0.00000     0.00000     0.00000
  Kinetic 10508.35848 10505.91912 10510.30040    -3.32208    -2.67102     3.06765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.92440   -37.38382   -32.09705     5.94962     8.39259     2.37150
  in kB     -25.51920   -26.55590   -22.80040     4.22636     5.96175     1.68461
  external pressure =      -24.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -6.25 kB
  Total+kin.    -8.009      -6.791      -3.954       4.705       5.553       3.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06425065 eV

  energy  without entropy=    -1434.95360466  energy(sigma->0) =    -1435.02736866
 
 d Force = 0.1400254E+00[ 0.582E-03, 0.279E+00]  d Energy = 0.1399933E+00 0.321E-04
 d Force = 0.2815446E+01[ 0.639E+00, 0.499E+01]  d Ewald  = 0.2816135E+01-0.689E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.064251  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.665563 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5297: real time    0.5822
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4633.88       4586.77

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7503: real time   16.0436


--------------------------------------- Iteration    432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0597
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8530: real time    3.8533
       DOS:  cpu time    0.0020: real time    0.0965
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9791: real time    4.0964

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1444239E+00  (-0.5703631E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6337433 magnetization 

  free energy =  -0.143520863474E+04  energy without entropy=  -0.143510581337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0597
    SETDIJ:  cpu time    0.0252: real time    0.0618
     EDDAV:  cpu time    3.6553: real time    3.6600
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8498

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7648229E-02  (-0.8326647E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6322210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.3792  2.1732  1.7373  1.7373  1.7423  1.5211  1.2623  1.2623  1.0863  1.0863
  0.9095  0.9095  0.8015  0.7264  0.7264  0.5711  0.5711  0.5326  0.5326  0.5438
  0.5438  0.4482  0.4482  0.5179  0.3039  0.3039  0.2605  0.2605  0.3902  0.3902
  0.4227  0.4227  0.3087  0.3385  0.3385  0.3439  0.3439

  free energy =  -0.143521628297E+04  energy without entropy=  -0.143511360336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0787
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.5259: real time    3.5262
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time    3.6687: real time    3.7049

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3729933E-03  (-0.5340337E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6317478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.3876  2.1682  1.8631  1.7556  1.7556  1.4739  1.2630  1.2630  1.1141  1.1141
  0.9165  0.9165  0.8855  0.5807  0.5807  0.7080  0.7080  0.5882  0.5882  0.5423
  0.5423  0.5355  0.4615  0.4615  0.3840  0.3840  0.2649  0.2649  0.3069  0.3069
  0.3106  0.3237  0.3237  0.4130  0.3563  0.3563  0.3978  0.3611

  free energy =  -0.143521665596E+04  energy without entropy=  -0.143511401774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    432(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1326: real time    1.1854
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    2.3056: real time    2.3060
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4664: real time    3.5215

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3262378E-04  (-0.6430023E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6317478 magnetization 

  free energy =  -0.143521668859E+04  energy without entropy=  -0.143511410956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1361: real time    0.1361
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.70528-16877.95457-17204.97683  -144.80800  -291.92481  -150.19616
  Hartree  2444.17185  2825.82484  2555.13666  -146.42532  -297.25932  -142.21729
  E(xc)   -3988.08996 -3989.37627 -3989.63262     2.39088     1.91653    -0.59717
  Local    2590.17566  1762.85744  2361.87944   298.80378   597.56051   292.87367
  n-local -2696.40863 -2696.40863 -2696.40863     0.00000     0.00000     0.00000
  augment  1407.15130  1407.15130  1407.15130     0.00000     0.00000     0.00000
  Kinetic 10507.57757 10505.25708 10509.83184    -3.49177    -2.33613     2.77058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.75896   -38.28028   -32.65033     6.46957     7.95679     2.63364
  in kB     -26.11203   -27.19271   -23.19343     4.59571     5.65217     1.87082
  external pressure =      -25.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -6.79 kB
  Total+kin.    -8.359      -7.626      -4.382       4.893       5.349       3.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.21668859 eV

  energy  without entropy=    -1435.11410956  energy(sigma->0) =    -1435.18249558
 
 d Force = 0.1525984E+00[ 0.114E-01, 0.294E+00]  d Energy = 0.1524379E+00 0.160E-03
 d Force = 0.3732307E+01[ 0.152E+01, 0.595E+01]  d Ewald  = 0.3732936E+01-0.629E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1466


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0266

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.216689  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.818001 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5369: real time    0.9905
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4633.73       4585.50

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   16.5065: real time   19.8052


--------------------------------------- Iteration    433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1342: real time    2.6527
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.8424: real time    3.8427
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    4.0655: real time    6.5869

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1495698E+00  (-0.5338250E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6289983 magnetization 

  free energy =  -0.143536622578E+04  energy without entropy=  -0.143526784200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2839: real time    0.9896
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6739: real time    3.6745
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0605
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    4.0516: real time    4.7623

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7596265E-02  (-0.8267712E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6230358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.4605  2.1992  1.8608  1.8608  1.5359  1.1690  1.1690  1.1595  1.1595  1.0027
  0.9299  0.9299  0.8718  0.6159  0.6159  0.6072  0.6072  0.6190  0.4607  0.4607
  0.2072  0.4657  0.4657  0.3117  0.3117  0.2583  0.4619  0.4619  0.3065  0.3065
  0.3647  0.3647  0.3722  0.3722  0.3945

  free energy =  -0.143537382204E+04  energy without entropy=  -0.143527546235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3335: real time    0.7862
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5005: real time    3.5009
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.9272: real time    4.3833

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3824859E-03  (-0.5125482E-03)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6234213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.4615  2.2563  1.8598  1.8598  1.5367  1.2149  1.2149  1.0719  1.0719  0.9936
  0.9047  0.9047  0.8622  0.6030  0.6030  0.7283  0.6676  0.6676  0.4791  0.4791
  0.2244  0.2244  0.4808  0.4808  0.3140  0.3140  0.4646  0.4646  0.3913  0.3913
  0.3464  0.3464  0.3109  0.3109  0.3850  0.3850

  free energy =  -0.143537420453E+04  energy without entropy=  -0.143527578241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    433(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3754: real time    1.5840
    SETDIJ:  cpu time    0.0268: real time    0.0271
     EDDAV:  cpu time    2.1997: real time    2.1999
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6036: real time    3.8089

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2854539E-04  (-0.5817225E-04)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6234213 magnetization 

  free energy =  -0.143537423307E+04  energy without entropy=  -0.143527581944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1552: real time    0.1552
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1991: real time    0.1992
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.88682-16884.82411-17204.43522  -135.84343  -301.73453  -144.28990
  Hartree  2445.53708  2820.90164  2554.23998  -142.66498  -302.19612  -138.12672
  E(xc)   -3987.98739 -3989.09324 -3989.51368     2.45193     1.92345    -0.49770
  Local    2586.48451  1773.81899  2361.65298   286.61459   611.38320   283.36773
  n-local -2696.02829 -2696.02829 -2696.02829     0.00000     0.00000     0.00000
  augment  1407.21731  1407.21731  1407.21731     0.00000     0.00000     0.00000
  Kinetic 10506.73802 10504.56322 10509.30921    -3.51159    -1.94399     2.44588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.55705   -39.07595   -33.18920     7.04652     7.43202     2.89929
  in kB     -26.67896   -27.75792   -23.57622     5.00556     5.27940     2.05953
  external pressure =      -26.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.29 kB
  Total+kin.    -8.667      -8.418      -4.791       5.129       5.102       3.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.37423307 eV

  energy  without entropy=    -1435.27581944  energy(sigma->0) =    -1435.34142853
 
 d Force = 0.1579696E+00[ 0.149E-01, 0.301E+00]  d Energy = 0.1575445E+00 0.425E-03
 d Force = 0.4508533E+01[ 0.225E+01, 0.677E+01]  d Ewald  = 0.4509093E+01-0.560E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1348


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.374233  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.975546 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5325: real time    1.4797
    FEWALD:  cpu time    0.0091: real time    0.0091

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4631.77       4587.89

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   16.6842: real time   24.9585


--------------------------------------- Iteration    434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    1.0245
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8019: real time    3.8023
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9446: real time    4.9162

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1476708E+00  (-0.5099809E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.6192710 magnetization 

  free energy =  -0.143552187537E+04  energy without entropy=  -0.143542421684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0665
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6764: real time    3.6767
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8043: real time    3.8376

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7662308E-02  (-0.8358351E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6149414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.4508  2.2824  1.8531  1.8531  1.5013  1.3025  1.3025  1.0268  1.0268  1.0664
  1.0664  0.8686  0.8686  0.9111  0.6367  0.6367  0.7244  0.7244  0.4948  0.4948
  0.5016  0.5016  0.2366  0.2366  0.5034  0.5034  0.4049  0.4049  0.2820  0.3224
  0.3224  0.3522  0.3522  0.4306  0.3960  0.3347  0.3572  0.3572

  free energy =  -0.143552953768E+04  energy without entropy=  -0.143543206436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0566
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4365: real time    3.4369
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5730: real time    3.5885

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3866691E-03  (-0.4968481E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6149289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.4495  2.2816  1.8475  1.8475  1.7344  1.2718  1.2718  1.0392  1.0392  1.0319
  1.0319  0.9015  0.9015  0.9242  0.6455  0.6455  0.7838  0.7838  0.5421  0.5421
  0.4504  0.4504  0.2064  0.5042  0.5042  0.4643  0.4643  0.2823  0.2823  0.2621
  0.3523  0.3523  0.3885  0.3885  0.3928  0.3342  0.3342  0.3527  0.3527

  free energy =  -0.143552992435E+04  energy without entropy=  -0.143543255334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    434(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0603
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2349: real time    2.2352
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3054: real time    2.3226

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2528013E-04  (-0.5638775E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6149289 magnetization 

  free energy =  -0.143552994963E+04  energy without entropy=  -0.143543258130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.43291-16893.25069-17202.59737  -126.49990  -311.49021  -138.04941
  Hartree  2446.72461  2814.81834  2554.06111  -138.59344  -306.57837  -133.88284
  E(xc)   -3987.90701 -3988.81720 -3989.41966     2.49850     1.93409    -0.39179
  Local    2583.33696  1787.49822  2359.40500   273.61862   624.48162   273.40085
  n-local -2695.44304 -2695.44304 -2695.44304     0.00000     0.00000     0.00000
  augment  1407.31294  1407.31294  1407.31294     0.00000     0.00000     0.00000
  Kinetic 10505.85308 10503.82697 10508.76715    -3.34433    -1.51427     2.06192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.18685   -39.68595   -33.54535     7.67946     6.83286     3.13872
  in kB     -27.12634   -28.19124   -23.82921     5.45516     4.85378     2.22962
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.67 kB
  Total+kin.    -8.844      -9.100      -5.065       5.419       4.819       3.644


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52994963 eV

  energy  without entropy=    -1435.43258130  energy(sigma->0) =    -1435.49749352
 
 d Force = 0.1561347E+00[ 0.114E-01, 0.301E+00]  d Energy = 0.1557166E+00 0.418E-03
 d Force = 0.5134452E+01[ 0.284E+01, 0.743E+01]  d Ewald  = 0.5134906E+01-0.453E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.529950  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.131262 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5305: real time    0.5882
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4633.31       4586.34

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5647: real time   16.7445


--------------------------------------- Iteration    435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0574
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8306: real time    3.8310
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9576: real time    3.9787

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1388891E+00  (-0.5773520E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6131600 magnetization 

  free energy =  -0.143566881346E+04  energy without entropy=  -0.143557100452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0590
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6614: real time    3.6621
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8164

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8114757E-02  (-0.8764277E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6047751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.2861  2.0502  1.9252  1.8295  1.1904  1.1904  1.2062  1.2062  0.9460  0.9460
  0.6831  0.6831  0.9132  0.8627  0.8627  0.8453  0.8453  0.5240  0.5240  0.5228
  0.5228  0.2558  0.2558  0.4367  0.4367  0.3494  0.3494  0.4379  0.3261  0.3261
  0.3054  0.3054  0.3967  0.3765  0.3661  0.3661

  free energy =  -0.143567692821E+04  energy without entropy=  -0.143557919766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0598
    SETDIJ:  cpu time    0.0244: real time    0.0282
     EDDAV:  cpu time    3.4298: real time    3.4302
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5571: real time    3.5867

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3898094E-03  (-0.4881448E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6069188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.2832  1.9795  1.9795  1.8922  1.3068  1.3068  1.1386  1.1386  1.0031  1.0031
  0.9848  0.8483  0.8483  0.8552  0.8552  0.6710  0.6710  0.5056  0.5056  0.5752
  0.2585  0.2585  0.4986  0.4986  0.4591  0.4591  0.4595  0.3503  0.3503  0.3172
  0.3172  0.3306  0.3306  0.3840  0.3611  0.3678  0.3678

  free energy =  -0.143567731802E+04  energy without entropy=  -0.143557956411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    435(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0727
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2113: real time    2.2116
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2733: real time    2.3145

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4306402E-04  (-0.5338328E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6069188 magnetization 

  free energy =  -0.143567736109E+04  energy without entropy=  -0.143557962937E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0643: real time    0.0734
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.41128-16902.97999-17199.49457  -116.86853  -321.03444  -131.53875
  Hartree  2447.95462  2807.07325  2554.71105  -134.01976  -310.55538  -129.53430
  E(xc)   -3987.86183 -3988.56813 -3989.36119     2.53598     1.94925    -0.28255
  Local    2580.53860  1804.14216  2355.00489   259.72609   636.89311   263.03643
  n-local -2694.68210 -2694.68210 -2694.68210     0.00000     0.00000     0.00000
  augment  1407.41155  1407.41155  1407.41155     0.00000     0.00000     0.00000
  Kinetic 10504.92494 10503.07384 10508.19063    -2.99142    -1.06434     1.61576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.75698   -40.16090   -33.85121     8.38236     6.18820     3.29660
  in kB     -27.53134   -28.52862   -24.04649     5.95448     4.39584     2.34177
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.99 kB
  Total+kin.    -8.971      -9.701      -5.302       5.777       4.519       3.638


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67736109 eV

  energy  without entropy=    -1435.57962937  energy(sigma->0) =    -1435.64478385
 
 d Force = 0.1477491E+00[ 0.186E-02, 0.294E+00]  d Energy = 0.1474115E+00 0.338E-03
 d Force = 0.5604526E+01[ 0.327E+01, 0.794E+01]  d Ewald  = 0.5604887E+01-0.361E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1233


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.677361  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.278674 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5199: real time    0.7135
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4631.06       4585.08

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6278: real time   16.0890


--------------------------------------- Iteration    436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0605
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7985: real time    3.8034
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9235: real time    3.9530

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1247096E+00  (-0.6729309E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6034627 magnetization 

  free energy =  -0.143580202759E+04  energy without entropy=  -0.143570440548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0609
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6199: real time    3.6202
       DOS:  cpu time    0.0019: real time    0.0142
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7561: real time    3.7877

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8651252E-02  (-0.9364503E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.5966725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1787  2.1787  2.0005  1.9243  1.3602  1.3602  1.1405  1.1405  1.1289  1.1289
  0.9863  0.9863  0.9807  0.8667  0.8667  0.7161  0.7161  0.6083  0.6083  0.5114
  0.5114  0.5400  0.4784  0.4784  0.2605  0.2605  0.3688  0.3688  0.3023  0.3023
  0.3671  0.3671  0.4197  0.4197  0.4161  0.3541  0.3541  0.3674  0.3674

  free energy =  -0.143581067884E+04  energy without entropy=  -0.143571321204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0283
     EDDAV:  cpu time    3.4661: real time    3.4665
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6032: real time    3.6272

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4247601E-03  (-0.5501480E-03)
 number of electron     896.0000010 magnetization 
 augmentation part      199.5997861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.0949  2.0243  2.0243  1.7615  1.4928  1.4928  1.1229  1.1229  1.0253  1.0253
  0.9243  0.9243  0.7755  0.6445  0.6445  0.5296  0.5296  0.4908  0.4908  0.6302
  0.5356  0.5356  0.4457  0.4457  0.2762  0.2762  0.2930  0.2930  0.3334  0.3334
  0.4100  0.4100  0.3682  0.3682  0.3619

  free energy =  -0.143581110360E+04  energy without entropy=  -0.143571336212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    436(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0316: real time    0.6936
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2547: real time    2.2549
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3137: real time    2.9763

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4560821E-04  (-0.6398056E-04)
 number of electron     896.0000010 magnetization 
 augmentation part      199.5997861 magnetization 

  free energy =  -0.143581114921E+04  energy without entropy=  -0.143571345216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5553: real time    0.5557
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.87711-16913.74937-17195.18196  -107.04207  -330.22580  -124.83554
  Hartree  2448.81772  2798.66719  2556.37189  -129.39525  -314.09945  -124.83667
  E(xc)   -3987.85653 -3988.34988 -3989.33759     2.56244     1.97131    -0.17374
  Local    2578.67440  1822.57356  2348.39053   245.47779   648.49581   252.09254
  n-local -2693.80324 -2693.80324 -2693.80324     0.00000     0.00000     0.00000
  augment  1407.51364  1407.51364  1407.51364     0.00000     0.00000     0.00000
  Kinetic 10504.04045 10502.32076 10507.60369    -2.43564    -0.60222     1.12043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.12216   -40.45882   -34.07453     9.16726     5.53965     3.36701
  in kB     -27.79075   -28.74025   -24.20512     6.51204     3.93514     2.39179
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -8.20 kB
  Total+kin.    -8.949     -10.183      -5.479       6.215       4.227       3.569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.81114921 eV

  energy  without entropy=    -1435.71345216  energy(sigma->0) =    -1435.77858353
 
 d Force = 0.1342065E+00[-0.123E-01, 0.281E+00]  d Energy = 0.1337881E+00 0.418E-03
 d Force = 0.5922067E+01[ 0.356E+01, 0.829E+01]  d Ewald  = 0.5922348E+01-0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0760: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.811149  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.412462 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5261: real time    0.8540
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4631.34       4584.94

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6466: real time   17.2956


--------------------------------------- Iteration    437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0581
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.8235: real time    3.8239
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9487: real time    3.9712

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1070123E+00  (-0.6216807E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6005778 magnetization 

  free energy =  -0.143591811585E+04  energy without entropy=  -0.143582234558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1817: real time    0.6814
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6383: real time    3.6386
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.9141: real time    4.4152

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8538562E-02  (-0.9222531E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5934038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.2035  2.0623  2.0623  1.7143  1.4883  1.4883  1.1913  1.1913  1.0486  1.0486
  0.9517  0.9517  0.8331  0.8331  0.7965  0.5719  0.5719  0.6344  0.5360  0.5360
  0.2978  0.2978  0.5099  0.4671  0.4671  0.4009  0.4009  0.4201  0.4201  0.2718
  0.3267  0.3267  0.3972  0.3972  0.3215  0.3807  0.3514

  free energy =  -0.143592665442E+04  energy without entropy=  -0.143583107232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2999: real time    0.6031
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4994: real time    3.4997
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8925: real time    4.1970

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3876126E-03  (-0.5202576E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5947830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.2480  2.0670  2.0307  1.7193  1.4886  1.4886  1.1945  1.1945  1.0576  1.0576
  0.9334  0.9334  0.8062  0.8062  0.7732  0.6926  0.6926  0.5301  0.5301  0.6327
  0.5288  0.5288  0.2831  0.2831  0.4860  0.4860  0.3957  0.3957  0.4352  0.4352
  0.3659  0.3659  0.3811  0.3326  0.3326  0.3022  0.3022  0.3221

  free energy =  -0.143592704203E+04  energy without entropy=  -0.143583149921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    437(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3462: real time    0.6679
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.2325: real time    2.2327
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.6052: real time    2.9279

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2601862E-04  (-0.5419999E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5947830 magnetization 

  free energy =  -0.143592706805E+04  energy without entropy=  -0.143583150435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5560: real time    0.5564
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0652: real time    0.0655
    FORHAR:  cpu time    0.0413: real time    0.0518
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.87664-16925.28817-17189.73787   -97.11754  -338.94593  -118.02482
  Hartree  2449.06713  2789.66734  2559.00564  -124.54080  -317.10895  -119.70819
  E(xc)   -3987.87548 -3988.15535 -3989.33510     2.58309     1.99678    -0.05999
  Local    2577.99242  1842.38869  2339.69788   230.82052   659.08715   240.58640
  n-local -2692.87063 -2692.87063 -2692.87063     0.00000     0.00000     0.00000
  augment  1407.63798  1407.63798  1407.63798     0.00000     0.00000     0.00000
  Kinetic 10503.28646 10501.66380 10507.06596    -1.72291    -0.11454     0.55197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.27023   -40.58782   -34.16761    10.02236     4.91451     3.34537
  in kB     -27.89593   -28.83189   -24.27125     7.11946     3.49106     2.37641
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.30 kB
  Total+kin.    -8.773     -10.546      -5.567       6.729       3.959       3.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.92706805 eV

  energy  without entropy=    -1435.83150435  energy(sigma->0) =    -1435.89521348
 
 d Force = 0.1164090E+00[-0.307E-01, 0.263E+00]  d Energy = 0.1159188E+00 0.490E-03
 d Force = 0.6093470E+01[ 0.370E+01, 0.849E+01]  d Ewald  = 0.6093690E+01-0.221E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.927068  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.528381 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5356: real time    1.2373
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4627.27       4584.38

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   16.5419: real time   19.3304


--------------------------------------- Iteration    438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0655
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7598: real time    3.7602
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8863: real time    3.9164

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8693841E-01  (-0.4912214E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5969883 magnetization 

  free energy =  -0.143601398043E+04  energy without entropy=  -0.143592356556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0650: real time    0.5073
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6272: real time    3.6276
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    4.2284

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7444618E-02  (-0.8127074E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5926724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1034  2.1034  1.8346  1.4475  1.4475  1.3669  1.1123  1.1123  0.9879  0.9879
  1.0503  1.0503  0.6742  0.6742  0.7343  0.7343  0.1885  0.4993  0.4993  0.6298
  0.5783  0.5783  0.4097  0.4097  0.4811  0.4811  0.2584  0.2958  0.2958  0.3935
  0.3935  0.3502  0.3502  0.4333  0.3887

  free energy =  -0.143602142505E+04  energy without entropy=  -0.143593095710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.2603
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4493: real time    3.4498
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6013: real time    3.8042

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3626869E-03  (-0.4719037E-03)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5923667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1000  2.1000  1.8418  1.6321  1.4649  1.4649  1.2009  1.0536  1.0536  0.9878
  0.9878  0.9245  0.6633  0.6633  0.7841  0.7841  0.6615  0.6615  0.6253  0.1895
  0.5092  0.5092  0.4703  0.4703  0.4121  0.4121  0.2775  0.2775  0.4231  0.4231
  0.3188  0.3554  0.3554  0.4434  0.3856  0.3856

  free energy =  -0.143602178774E+04  energy without entropy=  -0.143593126132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    438(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.3407
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2120: real time    2.2122
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2909: real time    2.5809

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3352474E-04  (-0.5834682E-04)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5923667 magnetization 

  free energy =  -0.143602182126E+04  energy without entropy=  -0.143593141807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5530: real time    0.5533
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.44505-16937.32514-17183.26111   -87.19383  -347.10378  -111.19738
  Hartree  2448.84503  2780.03266  2562.64581  -119.40778  -319.47711  -114.77231
  E(xc)   -3987.92742 -3987.99476 -3989.35620     2.60247     2.02343     0.05483
  Local    2578.47106  1863.47668  2329.03474   215.79095   668.47915   229.21505
  n-local -2691.90881 -2691.90881 -2691.90881     0.00000     0.00000     0.00000
  augment  1407.78856  1407.78856  1407.78856     0.00000     0.00000     0.00000
  Kinetic 10502.63270 10501.05432 10506.52876    -0.86986     0.39275    -0.07905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.17541   -40.50797   -34.15973    10.92195     4.31443     3.22114
  in kB     -27.82857   -28.77517   -24.26564     7.75849     3.06479     2.28816
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.26 kB
  Total+kin.    -8.430     -10.753      -5.588       7.305       3.716       3.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02182126 eV

  energy  without entropy=    -1435.93141807  energy(sigma->0) =    -1435.99168686
 
 d Force = 0.9502720E-01[-0.524E-01, 0.242E+00]  d Energy = 0.9475322E-01 0.274E-03
 d Force = 0.6128501E+01[ 0.371E+01, 0.855E+01]  d Ewald  = 0.6128659E+01-0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.021821  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.623134 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5405: real time    1.5044
    FEWALD:  cpu time    0.0081: real time    0.0084

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4625.86       4585.36

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5046: real time   18.2555


--------------------------------------- Iteration    439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0713
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.8449: real time    3.8452
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9702: real time    4.0057

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.6311011E-01  (-0.5351355E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.5977685 magnetization 

  free energy =  -0.143608489785E+04  energy without entropy=  -0.143600184607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0731: real time    0.3661
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6662: real time    3.6666
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8323: real time    4.1266

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7592404E-02  (-0.8245855E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.5910985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1401  2.1401  1.8394  1.7070  1.4542  1.4542  1.2322  1.0862  1.0862  1.0109
  1.0109  0.9728  0.8713  0.8713  0.6614  0.6614  0.7512  0.7512  0.5228  0.5228
  0.6160  0.2131  0.4293  0.4293  0.3925  0.3925  0.5173  0.4877  0.4877  0.2796
  0.3496  0.3496  0.3271  0.3271  0.3582  0.3582  0.3903  0.3903

  free energy =  -0.143609249026E+04  energy without entropy=  -0.143600934295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.3008
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4930: real time    3.4932
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.6190: real time    3.8892

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3375913E-03  (-0.4944833E-03)
 number of electron     896.0000149 magnetization 
 augmentation part      199.5920296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1284  2.1284  1.8007  1.8007  1.4754  1.4754  1.2158  1.1686  1.1686  1.0240
  1.0240  0.8767  0.8767  0.8835  0.8126  0.8126  0.6606  0.6606  0.6652  0.4320
  0.4320  0.5061  0.5061  0.2170  0.4051  0.4051  0.5073  0.4694  0.4694  0.3066
  0.3066  0.2835  0.3548  0.3548  0.3325  0.4198  0.3652  0.3652  0.3857

  free energy =  -0.143609282785E+04  energy without entropy=  -0.143600986315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    439(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.3805
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1910: real time    2.1921
       DOS:  cpu time    0.0018: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2505: real time    2.6017

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1629743E-04  (-0.5593798E-04)
 number of electron     896.0000149 magnetization 
 augmentation part      199.5920296 magnetization 

  free energy =  -0.143609284414E+04  energy without entropy=  -0.143600969881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.60864-16949.59795-17175.86855   -77.37076  -354.63349  -104.44724
  Hartree  2448.23054  2769.54974  2566.66935  -114.12002  -321.35290  -109.46270
  E(xc)   -3988.01629 -3987.87880 -3989.40652     2.62455     2.05590     0.16763
  Local    2579.93205  1885.67141  2317.05308   200.63815   676.81433   217.49433
  n-local -2690.94973 -2690.94973 -2690.94973     0.00000     0.00000     0.00000
  augment  1407.93412  1407.93412  1407.93412     0.00000     0.00000     0.00000
  Kinetic 10502.15773 10500.58895 10506.11358     0.08824     0.91758    -0.76321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.95170   -40.31373   -34.08615    11.86016     3.80141     2.98881
  in kB     -27.66966   -28.63719   -24.21338     8.42496     2.70036     2.12312
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.15 kB
  Total+kin.    -8.004     -10.864      -5.570       7.941       3.536       2.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09284414 eV

  energy  without entropy=    -1436.00969881  energy(sigma->0) =    -1436.06512903
 
 d Force = 0.7106504E-01[-0.764E-01, 0.219E+00]  d Energy = 0.7102288E-01 0.422E-04
 d Force = 0.6044035E+01[ 0.361E+01, 0.848E+01]  d Ewald  = 0.6044171E+01-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.092844  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.694157 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5312: real time    0.8879
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4626.14       4588.17

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6054: real time   17.9731


--------------------------------------- Iteration    440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0582
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7961: real time    3.7964
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9231: real time    3.9441

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3726956E-01  (-0.5808329E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5958551 magnetization 

  free energy =  -0.143613009741E+04  energy without entropy=  -0.143605534081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2260: real time    0.4781
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6294: real time    3.6298
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.9498: real time    4.2028

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7840777E-02  (-0.8566049E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5892928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.2082  2.2082  1.9778  1.7167  1.4545  1.4545  1.2937  1.2937  1.0551  1.0551
  0.8353  0.8353  0.7328  0.7328  0.5885  0.5885  0.5501  0.5501  0.5602  0.5602
  0.3832  0.3832  0.4405  0.4405  0.2809  0.2809  0.3581  0.3581  0.4626  0.4626
  0.3306  0.3306  0.3735  0.3735  0.4026  0.4026

  free energy =  -0.143613793819E+04  energy without entropy=  -0.143606306643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1916: real time    0.5700
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3699: real time    3.3703
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6554: real time    4.0346

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3296032E-03  (-0.5146063E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5913400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.2114  2.2114  2.0104  1.6699  1.4548  1.4548  1.2760  1.2760  1.2262  0.9818
  0.9818  0.7658  0.7658  0.7852  0.5822  0.5822  0.6515  0.6515  0.3664  0.3664
  0.4041  0.4041  0.4724  0.4724  0.5131  0.5131  0.3432  0.3432  0.3010  0.3010
  0.3433  0.3433  0.4135  0.4135  0.3854  0.3854  0.4034

  free energy =  -0.143613826779E+04  energy without entropy=  -0.143606346468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    440(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.2749
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2167: real time    2.2170
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2973: real time    2.5198

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3913428E-04  (-0.5844350E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5913400 magnetization 

  free energy =  -0.143613830692E+04  energy without entropy=  -0.143606365655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5585
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.38526-16961.85607-17167.69391   -67.74676  -361.49615   -97.86704
  Hartree  2447.45764  2758.88555  2571.95986  -108.74434  -322.76871  -104.05881
  E(xc)   -3988.15460 -3987.81889 -3989.49710     2.65433     2.08816     0.28441
  Local    2582.27754  1908.17416  2303.05810   185.52637   684.06654   205.80438
  n-local -2689.99974 -2689.99974 -2689.99974     0.00000     0.00000     0.00000
  augment  1408.04474  1408.04474  1408.04474     0.00000     0.00000     0.00000
  Kinetic 10501.82333 10500.16541 10505.71693     1.11978     1.45718    -1.50083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.56783   -40.03631   -34.04259    12.80938     3.34702     2.66211
  in kB     -27.39697   -28.44012   -24.18244     9.09925     2.37758     1.89105
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.99 kB
  Total+kin.    -7.477     -10.897      -5.581       8.619       3.400       2.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13830692 eV

  energy  without entropy=    -1436.06365655  energy(sigma->0) =    -1436.11342347
 
 d Force = 0.4567254E-01[-0.102E+00, 0.193E+00]  d Energy = 0.4546278E-01 0.210E-03
 d Force = 0.5859722E+01[ 0.341E+01, 0.831E+01]  d Ewald  = 0.5859893E+01-0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.138307  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.739620 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5247: real time    1.1633
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4625.16       4585.64

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.7642: real time   17.7130


--------------------------------------- Iteration    441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0583
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7412: real time    3.7415
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    3.8901

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1113801E-01  (-0.5825649E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5971535 magnetization 

  free energy =  -0.143614940580E+04  energy without entropy=  -0.143608275573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.3263
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6277: real time    3.6281
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time    3.7541: real time    4.0586

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7867785E-02  (-0.8582068E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5915152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.2664  2.2664  1.9979  1.6938  1.4465  1.4465  1.4130  1.2936  1.2936  1.0218
  1.0218  0.8423  0.8423  0.7601  0.7601  0.8065  0.5697  0.5697  0.4223  0.4223
  0.5733  0.5119  0.4852  0.4852  0.3775  0.3775  0.2671  0.3424  0.3424  0.4446
  0.4446  0.3231  0.3231  0.3469  0.3469  0.4029  0.4029  0.3779  0.3984

  free energy =  -0.143615727359E+04  energy without entropy=  -0.143609078849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1410: real time    0.6086
    SETDIJ:  cpu time    0.0250: real time    0.0261
     EDDAV:  cpu time    3.4288: real time    3.4292
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6632: real time    4.1340

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3606377E-03  (-0.4818565E-03)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5921701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.2224  2.2224  1.8394  1.8394  1.3685  1.3685  1.2688  1.2688  1.0129  0.8982
  0.8982  0.9394  0.6903  0.6903  0.5867  0.5867  0.4595  0.4595  0.5671  0.4482
  0.4482  0.3402  0.3402  0.2933  0.2933  0.4197  0.4197  0.3483  0.3483  0.3452
  0.3825  0.3825  0.4608  0.4526  0.4105

  free energy =  -0.143615763423E+04  energy without entropy=  -0.143609092492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    441(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1776: real time    0.1854
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.1856: real time    2.1858
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3892: real time    2.3975

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3116906E-04  (-0.5250586E-04)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5921701 magnetization 

  free energy =  -0.143615766540E+04  energy without entropy=  -0.143609099725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0639: real time    0.0642
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.77868-16973.86943-17158.88223   -58.41913  -367.68079   -91.54623
  Hartree  2446.06023  2748.11130  2577.75922  -103.35468  -323.69970   -98.72670
  E(xc)   -3988.32643 -3987.80423 -3989.61043     2.69287     2.12333     0.39998
  Local    2585.89208  1930.58668  2287.94337   170.62757   690.25872   194.40696
  n-local -2689.07005 -2689.07005 -2689.07005     0.00000     0.00000     0.00000
  augment  1408.14614  1408.14614  1408.14614     0.00000     0.00000     0.00000
  Kinetic 10501.67129 10499.86821 10505.44827     2.18934     1.99485    -2.27676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.03688   -39.66285   -33.89718    13.73597     2.99641     2.25724
  in kB     -27.01981   -28.17483   -24.07914     9.75746     2.12853     1.60345
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.74 kB
  Total+kin.    -6.862     -10.837      -5.530       9.316       3.336       2.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.15766540 eV

  energy  without entropy=    -1436.09099725  energy(sigma->0) =    -1436.13544268
 
 d Force = 0.1964681E-01[-0.127E+00, 0.167E+00]  d Energy = 0.1935847E-01 0.288E-03
 d Force = 0.5594740E+01[ 0.314E+01, 0.805E+01]  d Ewald  = 0.5594955E+01-0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.157665  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.758978 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5280: real time    0.8090
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4624.45       4586.34

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7836: real time   17.2969


--------------------------------------- Iteration    442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7634: real time    3.7638
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8906: real time    3.9220

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1528372E-01  (-0.5557369E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5987952 magnetization 

  free energy =  -0.143614235051E+04  energy without entropy=  -0.143608263734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1251: real time    0.3833
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.6049: real time    3.6053
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8230: real time    4.0865

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8168721E-02  (-0.8816762E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5944977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.2282  2.2282  1.8489  1.6937  1.4106  1.4106  1.2982  1.2982  1.0242  1.0242
  0.9107  0.9107  0.7540  0.7540  0.6241  0.6241  0.6443  0.4835  0.4835  0.5339
  0.5339  0.3468  0.3468  0.2854  0.2854  0.4189  0.4189  0.5180  0.4967  0.3317
  0.3317  0.3296  0.3637  0.3637  0.4258  0.4258  0.3995

  free energy =  -0.143615051923E+04  energy without entropy=  -0.143609088603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1708: real time    0.4018
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5286: real time    3.5289
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7931: real time    4.0220

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3775161E-03  (-0.4903024E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5952851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.2248  2.2248  1.8670  1.5482  1.5482  1.3941  1.3941  1.1940  1.0287  1.0287
  0.9285  0.9285  0.7986  0.7986  0.6706  0.6706  0.6123  0.6123  0.6155  0.4648
  0.4648  0.3748  0.3748  0.4214  0.4214  0.2818  0.2818  0.3352  0.3352  0.5209
  0.3170  0.3623  0.3623  0.3525  0.4775  0.4184  0.4184  0.4345

  free energy =  -0.143615089675E+04  energy without entropy=  -0.143609121561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    442(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0624
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    2.2559: real time    2.2561
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3272: real time    2.3475

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2383246E-04  (-0.5288403E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5952851 magnetization 

  free energy =  -0.143615092058E+04  energy without entropy=  -0.143609128715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.77821-16985.43306-17149.59142   -49.48383  -373.20047   -85.56817
  Hartree  2444.60922  2737.10764  2584.32532   -97.73226  -324.15521   -93.53550
  E(xc)   -3988.52629 -3987.83688 -3989.74546     2.74462     2.15687     0.51800
  Local    2590.28151  1952.92498  2271.68423   155.81257   695.39696   183.47890
  n-local -2688.17524 -2688.17524 -2688.17524     0.00000     0.00000     0.00000
  augment  1408.23826  1408.23826  1408.23826     0.00000     0.00000     0.00000
  Kinetic 10501.62913 10499.65000 10505.26781     3.27104     2.53999    -3.09134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.35310   -39.15578   -33.62799    14.61215     2.73815     1.80190
  in kB     -26.53408   -27.81463   -23.88792    10.37986     1.94506     1.27999
  external pressure =      -26.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.40 kB
  Total+kin.    -6.157     -10.653      -5.401      10.014       3.336       1.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.15092058 eV

  energy  without entropy=    -1436.09128715  energy(sigma->0) =    -1436.13104277
 
 d Force =-0.6128690E-02[-0.153E+00, 0.140E+00]  d Energy =-0.6744816E-02 0.616E-03
 d Force = 0.5271965E+01[ 0.281E+01, 0.773E+01]  d Ewald  = 0.5272243E+01-0.279E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1100


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.150921  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.752233 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5310: real time    0.6488
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4626.14       4586.20

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7662: real time   16.5076


--------------------------------------- Iteration    443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0574
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7392: real time    3.7396
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8644: real time    3.8878

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3969911E-01  (-0.5169749E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6029973 magnetization 

  free energy =  -0.143611119764E+04  energy without entropy=  -0.143605748639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0694
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time    3.6037: real time    3.6041
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7424: real time    3.7664

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7635940E-02  (-0.8290984E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6020803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.2732  2.0595  1.7483  1.7483  1.4284  1.3512  1.3512  0.9972  0.9972  0.9538
  0.9538  0.7931  0.6460  0.6460  0.6701  0.4961  0.4961  0.5793  0.5793  0.5831
  0.3593  0.3593  0.3990  0.3990  0.4565  0.4565  0.3193  0.3193  0.3209  0.3371
  0.3371  0.3783  0.3783  0.4069  0.4069

  free energy =  -0.143611883358E+04  energy without entropy=  -0.143606492247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0710
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3903: real time    3.3907
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5272: real time    3.5543

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3624316E-03  (-0.4706827E-03)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6009866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.2741  2.0608  1.7640  1.7640  1.4240  1.3659  1.3659  1.1262  1.1262  0.9362
  0.9362  0.7907  0.7045  0.7045  0.6965  0.5217  0.5217  0.5690  0.5690  0.3516
  0.3516  0.4334  0.4334  0.5147  0.3850  0.3850  0.3156  0.3156  0.4594  0.4594
  0.3578  0.3578  0.4066  0.3696  0.3081  0.3172

  free energy =  -0.143611919601E+04  energy without entropy=  -0.143606520784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    443(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0613
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.1888: real time    2.1891
       DOS:  cpu time    0.0020: real time    0.5680
    --------------------------------------------
      LOOP:  cpu time    2.2570: real time    2.8557

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2772278E-04  (-0.5186821E-04)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6009866 magnetization 

  free energy =  -0.143611922373E+04  energy without entropy=  -0.143606526464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.1954: real time    0.1954
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.35611-16996.37401-17139.98687   -41.03349  -378.09011   -80.00918
  Hartree  2442.70707  2726.83811  2591.18381   -92.43540  -324.26660   -88.41920
  E(xc)   -3988.73951 -3987.90487 -3989.88513     2.80760     2.19143     0.63501
  Local    2595.82693  1974.03922  2254.98706   141.73884   699.66258   173.01145
  n-local -2687.33352 -2687.33352 -2687.33352     0.00000     0.00000     0.00000
  augment  1408.35403  1408.35403  1408.35403     0.00000     0.00000     0.00000
  Kinetic 10501.67668 10499.54024 10505.20537     4.34165     3.07203    -3.90551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.49592   -38.47228   -33.10672    15.41920     2.56932     1.31257
  in kB     -25.92518   -27.32910   -23.51763    10.95316     1.82514     0.93239
  external pressure =      -25.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.92 kB
  Total+kin.    -5.350     -10.310      -5.103      10.699       3.397       1.624


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.11922373 eV

  energy  without entropy=    -1436.06526464  energy(sigma->0) =    -1436.10123737
 
 d Force =-0.3110459E-01[-0.178E+00, 0.115E+00]  d Energy =-0.3169685E-01 0.592E-03
 d Force = 0.4913791E+01[ 0.246E+01, 0.737E+01]  d Ewald  = 0.4914142E+01-0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1279


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.119224  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.720536 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5297: real time    0.5986
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4625.30       4583.81

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3409: real time   16.2618


--------------------------------------- Iteration    444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0676
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7173: real time    3.7175
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8427: real time    3.8742

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6006663E-01  (-0.3490744E-02)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6118295 magnetization 

  free energy =  -0.143605912938E+04  energy without entropy=  -0.143601005733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0687
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6297: real time    3.6301
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7676: real time    3.7968

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5517601E-02  (-0.6241943E-02)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6073116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.2783  2.0682  1.8071  1.8071  1.7138  1.2842  1.2842  1.1142  1.1142  0.9152
  0.9152  0.8118  0.8118  0.6532  0.6532  0.7116  0.7116  0.5706  0.5706  0.3795
  0.3795  0.5363  0.3331  0.3331  0.4276  0.4276  0.4648  0.4648  0.3735  0.3735
  0.2761  0.4771  0.3032  0.3302  0.3868  0.3868  0.3813  0.3651

  free energy =  -0.143606464698E+04  energy without entropy=  -0.143601581435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0903
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time    3.3344: real time    3.3350
       DOS:  cpu time    0.0018: real time    0.0050
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4659: real time    3.5202

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2413571E-03  (-0.3436057E-03)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6076829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.2912  2.0660  1.8812  1.8812  1.7515  1.2570  1.2570  1.1354  1.1354  0.9381
  0.9381  0.7613  0.7613  0.7108  0.7108  0.7226  0.7226  0.4045  0.4045  0.5677
  0.5677  0.5387  0.4874  0.4874  0.3472  0.3472  0.3713  0.3713  0.4065  0.4065
  0.2962  0.3227  0.3227  0.4373  0.3920  0.3920  0.3841  0.3841  0.3647

  free energy =  -0.143606488834E+04  energy without entropy=  -0.143601603293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    444(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0743
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.1193: real time    2.1195
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1893: real time    2.2218

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1085840E-04  (-0.3796647E-04)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6076829 magnetization 

  free energy =  -0.143606489919E+04  energy without entropy=  -0.143601614733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.46755-17006.55107-17130.24195   -33.15855  -382.40246   -74.93900
  Hartree  2440.54063  2716.48185  2598.15847   -87.03598  -324.11615   -83.50045
  E(xc)   -3988.97260 -3988.01446 -3990.03193     2.88433     2.22277     0.74548
  Local    2602.15609  1994.55377  2238.04538   128.03966   703.16974   163.17340
  n-local -2686.49248 -2686.49248 -2686.49248     0.00000     0.00000     0.00000
  augment  1408.46287  1408.46287  1408.46287     0.00000     0.00000     0.00000
  Kinetic 10501.84568 10499.53777 10505.21672     5.39119     3.58602    -4.66260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.55884   -37.65322   -32.51440    16.12066     2.45992     0.81684
  in kB     -25.25951   -26.74728   -23.09687    11.45144     1.74743     0.58025
  external pressure =      -25.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.37 kB
  Total+kin.    -4.511      -9.837      -4.764      11.344       3.496       1.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.06489919 eV

  energy  without entropy=    -1436.01614733  energy(sigma->0) =    -1436.04864857
 
 d Force =-0.5400564E-01[-0.199E+00, 0.913E-01]  d Energy =-0.5432454E-01 0.319E-03
 d Force = 0.4543242E+01[ 0.210E+01, 0.699E+01]  d Ewald  = 0.4543649E+01-0.407E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.064899  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.666212 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.7595
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4623.47       4585.22

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2052: real time   15.7669


--------------------------------------- Iteration    445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0784
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    3.7559: real time    3.7578
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8831: real time    3.9311

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8017317E-01  (-0.3536261E-02)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6181735 magnetization 

  free energy =  -0.143598471517E+04  energy without entropy=  -0.143594113514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6355: real time    3.6368
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7623: real time    3.8006

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5798666E-02  (-0.6467533E-02)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6151503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1665  2.0197  2.0197  1.6061  1.6061  1.2335  1.2085  1.2085  1.0288  1.0288
  1.0578  1.0578  0.5714  0.5714  0.5775  0.5775  0.6741  0.6741  0.4739  0.4739
  0.5234  0.5234  0.3504  0.3504  0.2822  0.4137  0.4137  0.3276  0.3276  0.3384
  0.3384  0.4259  0.4159  0.4159  0.3852  0.3852

  free energy =  -0.143599051383E+04  energy without entropy=  -0.143594729348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0654
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.2889: real time    3.2892
       DOS:  cpu time    0.0021: real time    0.0060
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4293: real time    3.4532

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2010227E-03  (-0.3931097E-03)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6164770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1584  1.9876  1.9876  1.6997  1.6997  1.2566  1.2103  1.2103  1.0625  1.0625
  1.0473  1.0473  0.5828  0.5828  0.6122  0.6122  0.6832  0.6832  0.5574  0.5574
  0.5161  0.4421  0.4421  0.3466  0.3466  0.3116  0.3116  0.4044  0.4044  0.3081
  0.3525  0.3525  0.3635  0.3635  0.4108  0.4108  0.3963

  free energy =  -0.143599071486E+04  energy without entropy=  -0.143594724481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    445(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0701
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1314: real time    2.1318
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2075: real time    2.2321

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.8829549E-05  (-0.4738750E-04)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6164770 magnetization 

  free energy =  -0.143599072369E+04  energy without entropy=  -0.143594747564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5623: real time    0.5630
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0636: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.04747-17015.86500-17120.53410   -25.94315  -386.20493   -70.41816
  Hartree  2437.97800  2706.74028  2605.81624   -81.81588  -323.67425   -79.14424
  E(xc)   -3989.21679 -3988.16427 -3990.18378     2.97323     2.25636     0.85111
  Local    2609.50133  2013.75777  2220.59018   115.10764   705.96983   154.41066
  n-local -2685.67115 -2685.67115 -2685.67115     0.00000     0.00000     0.00000
  augment  1408.57501  1408.57501  1408.57501     0.00000     0.00000     0.00000
  Kinetic 10502.05367 10499.61353 10505.25166     6.40517     4.03849    -5.34019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.45888   -36.64529   -31.78741    16.72701     2.38549     0.35918
  in kB     -24.47815   -26.03128   -22.58045    11.88217     1.69455     0.25514
  external pressure =      -24.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.70 kB
  Total+kin.    -3.580      -9.194      -4.338      11.958       3.616       1.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.99072369 eV

  energy  without entropy=    -1435.94747564  energy(sigma->0) =    -1435.97630767
 
 d Force =-0.7401452E-01[-0.219E+00, 0.711E-01]  d Energy =-0.7417551E-01 0.161E-03
 d Force = 0.4185480E+01[ 0.176E+01, 0.661E+01]  d Ewald  = 0.4185931E+01-0.451E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1336


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.990724  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.592036 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5339: real time    0.6547
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4624.73       4587.75

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2330: real time   15.6113


--------------------------------------- Iteration    446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0688
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    3.7268: real time    3.7271
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8551: real time    3.8880

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9724046E-01  (-0.3709624E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6274166 magnetization 

  free energy =  -0.143589347440E+04  energy without entropy=  -0.143585672487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0717
    SETDIJ:  cpu time    0.0259: real time    0.0273
     EDDAV:  cpu time    3.6668: real time    3.6679
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8355

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6103969E-02  (-0.6907632E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6258046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2105  2.2105  1.8170  1.6967  1.6967  1.3125  1.3125  1.0917  1.0917  1.0993
  1.0993  0.9964  0.6275  0.6275  0.7344  0.7344  0.7523  0.5812  0.5812  0.6117
  0.5421  0.5421  0.3505  0.3505  0.3140  0.3140  0.2703  0.4022  0.4022  0.4446
  0.4446  0.4641  0.4641  0.3384  0.3384  0.4006  0.4006  0.3659  0.3659

  free energy =  -0.143589957837E+04  energy without entropy=  -0.143586222826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0857
    SETDIJ:  cpu time    0.0261: real time    0.0278
     EDDAV:  cpu time    3.3487: real time    3.3489
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4757: real time    3.5340

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2305167E-03  (-0.4102791E-03)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6252435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1242  2.1242  1.8655  1.8655  1.4209  1.4209  1.0997  1.0997  1.1394  0.9306
  0.7725  0.7725  0.8319  0.8319  0.6079  0.6079  0.5366  0.5366  0.5894  0.4534
  0.4534  0.3439  0.3439  0.3027  0.3027  0.4079  0.4079  0.2965  0.3543  0.3587
  0.3587  0.4095  0.4095  0.4601  0.4444

  free energy =  -0.143589980889E+04  energy without entropy=  -0.143586255483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    446(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0942
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    2.1717: real time    2.1719
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2564: real time    2.2933

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1934043E-04  (-0.4969007E-04)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6252435 magnetization 

  free energy =  -0.143589982823E+04  energy without entropy=  -0.143586252276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5688: real time    0.5689
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0426: real time    0.0447
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17347.00809-17024.25570-17111.04617   -19.46682  -389.57434   -66.50188
  Hartree  2435.23617  2697.58243  2613.38296   -76.77949  -323.09393   -74.74719
  E(xc)   -3989.47341 -3988.35039 -3990.33650     3.07371     2.28656     0.93826
  Local    2617.41170  2031.54555  2203.53555   102.98069   708.26796   146.10777
  n-local -2684.85798 -2684.85798 -2684.85798     0.00000     0.00000     0.00000
  augment  1408.65699  1408.65699  1408.65699     0.00000     0.00000     0.00000
  Kinetic 10502.33717 10499.77449 10505.29787     7.36638     4.45470    -5.85642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.32894   -35.53608   -30.99876    17.17446     2.34094    -0.05946
  in kB     -23.67549   -25.24335   -22.02022    12.20002     1.66291    -0.04224
  external pressure =      -23.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.99 kB
  Total+kin.    -2.654      -8.445      -3.875      12.492       3.752       0.802


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.89982823 eV

  energy  without entropy=    -1435.86252276  energy(sigma->0) =    -1435.88739307
 
 d Force =-0.9076837E-01[-0.235E+00, 0.536E-01]  d Energy =-0.9089546E-01 0.127E-03
 d Force = 0.3862968E+01[ 0.146E+01, 0.627E+01]  d Ewald  = 0.3863423E+01-0.455E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.899828  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.501141 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5437: real time    0.8535
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36884.67 KBytes
  max/ min on nodes  :       4626.42       4592.11

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3632: real time   15.9717


--------------------------------------- Iteration    447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0996
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.7321: real time    3.7326
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8580: real time    3.9227

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1105066E+00  (-0.3769747E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6359966 magnetization 

  free energy =  -0.143578930227E+04  energy without entropy=  -0.143575879236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0881
    SETDIJ:  cpu time    0.0255: real time    0.0268
     EDDAV:  cpu time    3.6530: real time    3.6554
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8002: real time    3.8417

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6731555E-02  (-0.7458394E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6330607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1986  2.1986  1.8850  1.8850  1.4847  1.4847  1.1923  1.1923  1.1962  1.1962
  0.8177  0.8177  0.8344  0.8344  0.6876  0.6876  0.5583  0.5583  0.5998  0.4758
  0.4758  0.3057  0.3057  0.3577  0.3577  0.2909  0.4836  0.4836  0.4313  0.4313
  0.3327  0.3665  0.3665  0.4092  0.4092  0.4709  0.4269

  free energy =  -0.143579603383E+04  energy without entropy=  -0.143576567254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0884
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.3737: real time    3.3740
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.5173: real time    3.5590

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2734154E-03  (-0.4399630E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6330121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.2268  2.2268  1.8971  1.8971  1.4740  1.4740  1.3832  1.1894  1.1894  1.1640
  0.8801  0.8801  0.8396  0.8396  0.7103  0.7103  0.4928  0.4928  0.5413  0.5413
  0.5813  0.4568  0.4568  0.5004  0.5004  0.3101  0.3101  0.3590  0.3590  0.2909
  0.4677  0.3469  0.3469  0.3479  0.3845  0.3845  0.4143  0.4143

  free energy =  -0.143579630724E+04  energy without entropy=  -0.143576627688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    447(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0737
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1720: real time    2.1729
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2388: real time    2.2738

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1566843E-04  (-0.5122619E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6330121 magnetization 

  free energy =  -0.143579632291E+04  energy without entropy=  -0.143576619127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5648: real time    0.5651
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.23991-17031.70245-17101.96237   -13.80295  -392.59280   -63.23722
  Hartree  2432.50699  2688.68934  2620.65205   -71.87243  -322.45479   -71.02181
  E(xc)   -3989.74940 -3988.58445 -3990.49472     3.18921     2.31208     1.00978
  Local    2625.46552  2048.10054  2187.14626    91.74279   710.20860   139.07228
  n-local -2684.06175 -2684.06175 -2684.06175     0.00000     0.00000     0.00000
  augment  1408.70380  1408.70380  1408.70380     0.00000     0.00000     0.00000
  Kinetic 10502.62798 10499.98938 10505.23895     8.26034     4.78779    -6.21347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.37825   -34.49706   -30.40925    17.51696     2.26088    -0.39043
  in kB     -23.00015   -24.50527   -21.60146    12.44332     1.60603    -0.27734
  external pressure =      -23.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.38 kB
  Total+kin.    -1.881      -7.713      -3.559      12.984       3.856       0.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79632291 eV

  energy  without entropy=    -1435.76619127  energy(sigma->0) =    -1435.78627903
 
 d Force =-0.1033934E+00[-0.247E+00, 0.404E-01]  d Energy =-0.1035053E+00 0.112E-03
 d Force = 0.3594421E+01[ 0.122E+01, 0.597E+01]  d Ewald  = 0.3594837E+01-0.416E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.796323  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.397635 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5404: real time    0.6465
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4629.09       4591.55

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3717: real time   15.7589


--------------------------------------- Iteration    448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0600
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7661: real time    3.7665
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8913: real time    3.9153

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1185462E+00  (-0.4039470E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6406736 magnetization 

  free energy =  -0.143567776104E+04  energy without entropy=  -0.143565515937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0616
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.6452: real time    3.6455
       DOS:  cpu time    0.0018: real time    0.0037
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    3.8025

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6962649E-02  (-0.7624330E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6417296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.1182  2.1182  1.8808  1.8808  1.5730  1.5730  1.1002  1.1002  0.9628  0.9628
  0.9622  0.9622  0.8396  0.6057  0.6057  0.6939  0.5470  0.5470  0.4327  0.4327
  0.4739  0.4739  0.3749  0.3749  0.3131  0.3131  0.3004  0.4800  0.4800  0.4026
  0.4026  0.3613  0.3693  0.3962  0.3962

  free energy =  -0.143568472369E+04  energy without entropy=  -0.143566214900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0711: real time    0.0897
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    3.3168: real time    3.3193
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4819: real time    3.5041

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3146131E-03  (-0.4207155E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6408208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.1033  2.1033  1.8879  1.8879  1.6198  1.6198  1.1257  1.1257  0.9603  0.9603
  0.9251  0.9251  0.8486  0.6381  0.6381  0.6917  0.5903  0.5903  0.4997  0.4997
  0.4464  0.4464  0.3643  0.3643  0.2884  0.3180  0.3180  0.3823  0.3823  0.3651
  0.3651  0.4702  0.4702  0.4341  0.4341  0.4181

  free energy =  -0.143568503831E+04  energy without entropy=  -0.143566234037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    448(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0724
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1887: real time    2.1920
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2532: real time    2.2927

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3160082E-04  (-0.4759433E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6408208 magnetization 

  free energy =  -0.143568506991E+04  energy without entropy=  -0.143566245625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5603: real time    0.5622
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.61241-17038.22483-17093.46578    -9.01755  -395.34270   -60.66662
  Hartree  2429.68590  2680.25411  2627.40756   -67.04632  -321.84722   -67.83444
  E(xc)   -3990.02014 -3988.83642 -3990.64504     3.31691     2.33319     1.05730
  Local    2633.70023  2063.31040  2171.86106    81.36659   711.98659   133.18254
  n-local -2683.33026 -2683.33026 -2683.33026     0.00000     0.00000     0.00000
  augment  1408.73510  1408.73510  1408.73510     0.00000     0.00000     0.00000
  Kinetic 10503.02616 10500.29844 10505.20931     9.07345     5.02013    -6.38160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.44689   -33.42494   -29.85953    17.69308     2.14999    -0.64283
  in kB     -22.33856   -23.74368   -21.21096    12.56842     1.52726    -0.45664
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.78 kB
  Total+kin.    -1.147      -6.926      -3.273      13.389       3.932       0.614


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68506991 eV

  energy  without entropy=    -1435.66245625  energy(sigma->0) =    -1435.67753202
 
 d Force =-0.1109481E+00[-0.254E+00, 0.318E-01]  d Energy =-0.1112530E+00 0.305E-03
 d Force = 0.3398081E+01[ 0.105E+01, 0.574E+01]  d Ewald  = 0.3398413E+01-0.332E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.685070  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.286382 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5303: real time    0.5922
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4629.66       4588.03

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3503: real time   15.5833


--------------------------------------- Iteration    449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0577
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7261: real time    3.7265
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8514: real time    3.8735

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1194761E+00  (-0.3571500E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6518187 magnetization 

  free energy =  -0.143556556219E+04  energy without entropy=  -0.143554933576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0620
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6287: real time    3.6290
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7667: real time    3.7858

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6168112E-02  (-0.6944080E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6517992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1191  2.1191  1.8870  1.8870  1.6402  1.6402  1.2162  1.2162  1.0058  1.0058
  0.9580  0.9580  0.7516  0.7516  0.6464  0.6464  0.7569  0.7569  0.4795  0.4795
  0.4728  0.4728  0.3725  0.3725  0.3189  0.3189  0.2803  0.4081  0.4081  0.4946
  0.4686  0.4686  0.4345  0.4345  0.3488  0.3488  0.4315  0.3789

  free energy =  -0.143557173030E+04  energy without entropy=  -0.143555552487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3387: real time    3.3389
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4687: real time    3.4948

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2267491E-03  (-0.3853770E-03)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6514864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.0134  2.0134  1.9062  1.9062  1.6158  1.6158  1.3033  1.3033  1.0196  1.0196
  0.8431  0.8431  0.9316  0.9316  0.6656  0.6656  0.7272  0.7272  0.4807  0.4807
  0.5457  0.5457  0.4103  0.4103  0.3609  0.3609  0.4628  0.4628  0.2807  0.3258
  0.3258  0.4053  0.4053  0.4593  0.4593  0.3524  0.3524  0.4271  0.3843

  free energy =  -0.143557195705E+04  energy without entropy=  -0.143555574163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    449(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0683
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    2.1457: real time    2.1460
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2084: real time    2.2435

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.6220529E-05  (-0.4253718E-04)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6514864 magnetization 

  free energy =  -0.143557196327E+04  energy without entropy=  -0.143555568848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.97909-17043.88029-17085.73464    -5.16429  -397.90191   -58.82811
  Hartree  2426.91656  2672.48820  2633.66920   -62.71261  -321.28820   -65.43489
  E(xc)   -3990.27556 -3989.08865 -3990.77616     3.45581     2.34916     1.07859
  Local    2641.92535  2077.11942  2157.99016    72.38302   713.70653   128.75490
  n-local -2682.72004 -2682.72004 -2682.72004     0.00000     0.00000     0.00000
  augment  1408.79481  1408.79481  1408.79481     0.00000     0.00000     0.00000
  Kinetic 10503.47086 10500.63599 10505.13624     9.77307     5.15014    -6.36051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.49860   -32.28203   -29.27191    17.73501     2.01573    -0.79002
  in kB     -21.66493   -22.93180   -20.79354    12.59821     1.43189    -0.56120
  external pressure =      -21.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.15 kB
  Total+kin.    -0.423      -6.062      -2.960      13.726       3.982       0.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57196327 eV

  energy  without entropy=    -1435.55568848  energy(sigma->0) =    -1435.56653834
 
 d Force =-0.1126963E+00[-0.255E+00, 0.294E-01]  d Energy =-0.1131066E+00 0.410E-03
 d Force = 0.3290557E+01[ 0.981E+00, 0.560E+01]  d Ewald  = 0.3290774E+01-0.217E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.571963  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.173276 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5269: real time    0.6397
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4629.23       4588.31

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.2256: real time   15.5306


--------------------------------------- Iteration    450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0585
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7266: real time    3.7269
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8527: real time    3.8764

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1150695E+00  (-0.3798136E-02)
 number of electron     896.0000333 magnetization 
 augmentation part      199.6643514 magnetization 

  free energy =  -0.143545688753E+04  energy without entropy=  -0.143544445594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6506: real time    3.6509
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7786: real time    3.8077

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6803301E-02  (-0.7394045E-02)
 number of electron     896.0000333 magnetization 
 augmentation part      199.6598595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.0691  2.0691  1.5754  1.5754  1.6337  1.5417  1.2439  1.2439  1.1236  1.1236
  0.9910  0.9910  0.7045  0.7045  0.6770  0.6770  0.5102  0.5102  0.5976  0.5976
  0.3976  0.3976  0.5084  0.2857  0.3751  0.3751  0.4353  0.4353  0.3371  0.3371
  0.4343  0.4343  0.4385  0.3487  0.3788  0.3788

  free energy =  -0.143546369083E+04  energy without entropy=  -0.143545110400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0639
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4392: real time    3.4396
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5796: real time    3.5991

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.1788355E-03  (-0.4621780E-03)
 number of electron     896.0000333 magnetization 
 augmentation part      199.6629890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.0705  2.0705  1.6043  1.6043  1.6109  1.6109  1.3004  1.3004  1.1760  1.1760
  0.9782  0.9782  0.8042  0.8042  0.5469  0.5469  0.7021  0.6405  0.6405  0.4586
  0.4586  0.3910  0.3910  0.5496  0.2905  0.3728  0.3728  0.4520  0.4520  0.3378
  0.3378  0.3468  0.3834  0.3834  0.4566  0.4228  0.4228

  free energy =  -0.143546386967E+04  energy without entropy=  -0.143545165879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    450(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2208: real time    2.2211
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2951: real time    2.3174

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1945198E-05  (-0.5662299E-04)
 number of electron     896.0000333 magnetization 
 augmentation part      199.6629890 magnetization 

  free energy =  -0.143546386772E+04  energy without entropy=  -0.143545137760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0371
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.17723-17048.75855-17078.94119    -2.28439  -400.34404   -57.75698
  Hartree  2424.06090  2665.87525  2639.52213   -58.73434  -320.96244   -63.71309
  E(xc)   -3990.50722 -3989.33203 -3990.87972     3.59983     2.35682     1.07347
  Local    2650.12754  2089.13912  2145.63231    64.66724   715.63533   125.70866
  n-local -2682.18007 -2682.18007 -2682.18007     0.00000     0.00000     0.00000
  augment  1408.90541  1408.90541  1408.90541     0.00000     0.00000     0.00000
  Kinetic 10503.91733 10500.98725 10505.00537    10.35274     5.15958    -6.17463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.48483   -30.99510   -28.56723    17.60108     1.84525    -0.86257
  in kB     -20.94479   -22.01763   -20.29297    12.50307     1.31079    -0.61273
  external pressure =      -21.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.44 kB
  Total+kin.     0.326      -5.074      -2.562      13.961       3.995       0.754


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46386772 eV

  energy  without entropy=    -1435.45137760  energy(sigma->0) =    -1435.45970435
 
 d Force =-0.1078941E+00[-0.249E+00, 0.329E-01]  d Energy =-0.1080955E+00 0.201E-03
 d Force = 0.3282892E+01[ 0.101E+01, 0.555E+01]  d Ewald  = 0.3282941E+01-0.486E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1290


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.463868  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.065180 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5259: real time    0.6208
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4630.50       4587.05

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time   15.4418: real time   15.7311


--------------------------------------- Iteration    451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0668
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7085: real time    3.7090
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8350: real time    3.8670

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1016915E+00  (-0.3197409E-02)
 number of electron     896.0000433 magnetization 
 augmentation part      199.6750272 magnetization 

  free energy =  -0.143536217816E+04  energy without entropy=  -0.143535042628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0613
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6464: real time    3.6468
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8029

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6434505E-02  (-0.7353023E-02)
 number of electron     896.0000433 magnetization 
 augmentation part      199.6721288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.0833  2.0833  1.8680  1.5527  1.5527  1.5345  1.5345  1.2957  1.2957  1.1821
  1.0164  1.0164  0.8114  0.8114  0.7642  0.6350  0.6350  0.6794  0.6794  0.4997
  0.4997  0.5357  0.5357  0.3831  0.3831  0.5312  0.2699  0.3852  0.3852  0.3030
  0.3357  0.3357  0.4529  0.4116  0.4116  0.4272  0.3739  0.3800  0.3800

  free energy =  -0.143536861266E+04  energy without entropy=  -0.143535654335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0886
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5864: real time    3.5869
       DOS:  cpu time    0.0020: real time    0.0045
    CHARGE:  cpu time    0.0593: real time    0.0603
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7366: real time    3.7746

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2391806E-03  (-0.4804887E-03)
 number of electron     896.0000433 magnetization 
 augmentation part      199.6731451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.0936  2.0936  1.8903  1.6945  1.3109  1.3109  1.2699  1.2699  0.9120  0.9120
  0.7595  0.7595  0.9543  0.8891  0.8891  0.5559  0.5559  0.6427  0.5570  0.5570
  0.3905  0.3905  0.2688  0.3384  0.3384  0.3204  0.3878  0.3878  0.3553  0.4301
  0.4301  0.5195  0.4887  0.4607  0.4155

  free energy =  -0.143536885185E+04  energy without entropy=  -0.143535700846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    451(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0614: real time    0.0883
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    2.3438: real time    2.3446
       DOS:  cpu time    0.0019: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.4333: real time    2.4630

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2784497E-04  (-0.6702615E-04)
 number of electron     896.0000433 magnetization 
 augmentation part      199.6731451 magnetization 

  free energy =  -0.143536882400E+04  energy without entropy=  -0.143535689974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0637: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0424
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0024
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17373.03585-17052.97576-17073.24650    -0.40370  -402.73531   -57.48549
  Hartree  2421.82439  2659.77660  2644.28748   -55.05011  -320.83530   -62.83589
  E(xc)   -3990.72355 -3989.56186 -3990.97732     3.75734     2.34669     1.04227
  Local    2657.28196  2099.96108  2135.44491    58.23887   717.78430   124.28643
  n-local -2681.69387 -2681.69387 -2681.69387     0.00000     0.00000     0.00000
  augment  1408.97617  1408.97617  1408.97617     0.00000     0.00000     0.00000
  Kinetic 10504.34336 10501.28955 10504.85081    10.76694     5.08068    -5.86768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.65886   -29.85956   -27.98980    17.30935     1.64106    -0.86036
  in kB     -20.35806   -21.21098   -19.88278    12.29584     1.16574    -0.61116
  external pressure =      -20.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.83 kB
  Total+kin.     0.925      -4.176      -2.247      14.102       3.969       0.919


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.36882400 eV

  energy  without entropy=    -1435.35689974  energy(sigma->0) =    -1435.36484925
 
 d Force =-0.9496474E-01[-0.234E+00, 0.440E-01]  d Energy =-0.9504372E-01 0.790E-04
 d Force = 0.3381820E+01[ 0.115E+01, 0.561E+01]  d Ewald  = 0.3381667E+01 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1428


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.368824  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.970137 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5268: real time    0.6523
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4635.84       4583.95

    ORTHCH:  cpu time    0.2588: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.7260: real time   16.1041


--------------------------------------- Iteration    452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0785
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7771: real time    3.7774
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9043: real time    3.9470

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8033029E-01  (-0.3102079E-02)
 number of electron     896.0000419 magnetization 
 augmentation part      199.6825691 magnetization 

  free energy =  -0.143528852156E+04  energy without entropy=  -0.143527281576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0910
    SETDIJ:  cpu time    0.0258: real time    0.0265
     EDDAV:  cpu time    3.6443: real time    3.6446
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7915: real time    3.8314

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6675027E-02  (-0.7412303E-02)
 number of electron     896.0000419 magnetization 
 augmentation part      199.6798187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.0634  2.0634  1.8547  1.8547  1.2712  1.2712  1.2812  1.2812  1.0244  1.0244
  0.7918  0.7918  0.9305  0.9305  0.8754  0.8754  0.5572  0.5572  0.4074  0.4074
  0.5651  0.5651  0.2565  0.5319  0.5319  0.4907  0.4907  0.3103  0.3582  0.3582
  0.3432  0.3432  0.4598  0.4136  0.4136  0.3635  0.4012

  free energy =  -0.143529519659E+04  energy without entropy=  -0.143528011814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.1269
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4869: real time    3.4874
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6283: real time    3.7094

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2312974E-03  (-0.4405050E-03)
 number of electron     896.0000419 magnetization 
 augmentation part      199.6805679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.0776  2.0776  1.8647  1.8647  1.3058  1.3058  1.2889  1.2889  1.1282  1.1282
  1.0840  0.7874  0.7874  0.9033  0.8660  0.8660  0.6037  0.6037  0.5664  0.5664
  0.4530  0.4530  0.2686  0.4105  0.4105  0.3112  0.3408  0.3408  0.3670  0.3670
  0.4780  0.4780  0.5242  0.5059  0.4567  0.3631  0.3920  0.3920

  free energy =  -0.143529542788E+04  energy without entropy=  -0.143527991014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    452(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0822
    SETDIJ:  cpu time    0.0246: real time    0.0252
     EDDAV:  cpu time    2.2052: real time    2.2058
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2869: real time    2.3160

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1896506E-04  (-0.5146653E-04)
 number of electron     896.0000419 magnetization 
 augmentation part      199.6805679 magnetization 

  free energy =  -0.143529544685E+04  energy without entropy=  -0.143528017448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5664: real time    0.5672
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.37914-17056.66958-17068.79533     0.47114  -405.13500   -58.04070
  Hartree  2419.77646  2653.71237  2648.00025   -51.73871  -321.05244   -62.41654
  E(xc)   -3990.91892 -3989.77532 -3991.07007     3.92039     2.31679     0.98411
  Local    2663.48991  2110.05185  2127.37047    53.20938   720.35216   124.10863
  n-local -2681.25167 -2681.25167 -2681.25167     0.00000     0.00000     0.00000
  augment  1409.00484  1409.00484  1409.00484     0.00000     0.00000     0.00000
  Kinetic 10504.63270 10501.51687 10504.65926    11.00065     4.91817    -5.47006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.27730   -29.04211   -27.71374    16.86286     1.39968    -0.83457
  in kB     -20.08701   -20.63030   -19.68668    11.97867     0.99427    -0.59284
  external pressure =      -20.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.48 kB
  Total+kin.     1.193      -3.493      -2.137      14.145       3.899       1.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.29544685 eV

  energy  without entropy=    -1435.28017448  energy(sigma->0) =    -1435.29035606
 
 d Force =-0.7311282E-01[-0.210E+00, 0.637E-01]  d Energy =-0.7337715E-01 0.264E-03
 d Force = 0.3586631E+01[ 0.140E+01, 0.577E+01]  d Ewald  = 0.3586290E+01 0.341E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.295447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.896759 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5277: real time    0.6438
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4637.11       4581.84

    ORTHCH:  cpu time    0.2548: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5721: real time   15.9974


--------------------------------------- Iteration    453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0570
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7569: real time    3.7572
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9054

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4978770E-01  (-0.3496531E-02)
 number of electron     896.0000354 magnetization 
 augmentation part      199.6871709 magnetization 

  free energy =  -0.143524564018E+04  energy without entropy=  -0.143522354527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0671
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6514: real time    3.6517
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8142

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6984178E-02  (-0.7702424E-02)
 number of electron     896.0000354 magnetization 
 augmentation part      199.6845614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.1715  2.1715  1.9712  1.7544  1.5610  1.5610  1.2727  1.2727  0.9812  0.9812
  0.9092  0.7252  0.7252  0.7985  0.7985  0.6164  0.6164  0.4973  0.4973  0.3851
  0.3851  0.2621  0.4811  0.4811  0.4068  0.4068  0.4395  0.4395  0.4509  0.4509
  0.3186  0.3678  0.3678  0.3765  0.3585

  free energy =  -0.143525262436E+04  energy without entropy=  -0.143523015070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4386: real time    3.4391
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5682: real time    3.6037

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2223007E-03  (-0.4679802E-03)
 number of electron     896.0000354 magnetization 
 augmentation part      199.6863018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.1936  2.1936  1.9836  1.7427  1.5630  1.5630  1.2865  1.2865  1.0003  1.0003
  0.7375  0.7375  0.8571  0.7937  0.7937  0.6964  0.6964  0.5037  0.5037  0.4424
  0.4424  0.4867  0.4867  0.3291  0.3291  0.2818  0.4337  0.4337  0.3273  0.3581
  0.3581  0.4503  0.4224  0.4224  0.3712  0.3914

  free energy =  -0.143525284666E+04  energy without entropy=  -0.143523041416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    453(   4)  ---------------------------------------


    POTLOK:  cpu time    1.0432: real time    1.0859
    SETDIJ:  cpu time    0.0249: real time    0.0261
     EDDAV:  cpu time    2.2225: real time    2.2229
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.2925: real time    3.3375

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1815009E-04  (-0.5331498E-04)
 number of electron     896.0000354 magnetization 
 augmentation part      199.6863018 magnetization 

  free energy =  -0.143525282851E+04  energy without entropy=  -0.143523024807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0412: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17381.03399-17059.99000-17065.71187     0.35455  -407.59410   -59.44424
  Hartree  2417.95797  2648.86485  2650.22965   -48.90358  -321.63806   -63.03441
  E(xc)   -3991.07966 -3989.95604 -3991.14100     4.08407     2.27089     0.90781
  Local    2668.72481  2118.44751  2122.14451    49.67246   723.49042   125.83207
  n-local -2680.80142 -2680.80142 -2680.80142     0.00000     0.00000     0.00000
  augment  1409.02821  1409.02821  1409.02821     0.00000     0.00000     0.00000
  Kinetic 10504.76748 10501.67385 10504.41549    11.07157     4.66519    -5.03533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.06807   -28.36452   -27.46791    16.27907     1.19434    -0.77411
  in kB     -19.93839   -20.14897   -19.51205    11.56397     0.84841    -0.54989
  external pressure =      -19.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.20 kB
  Total+kin.     1.327      -2.904      -2.036      14.095       3.833       1.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.25282851 eV

  energy  without entropy=    -1435.23024807  energy(sigma->0) =    -1435.24530170
 
 d Force =-0.4193783E-01[-0.176E+00, 0.924E-01]  d Energy =-0.4261834E-01 0.681E-03
 d Force = 0.3892268E+01[ 0.174E+01, 0.604E+01]  d Ewald  = 0.3891747E+01 0.521E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1519


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.252829  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.854141 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5354: real time    0.6595
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4640.06       4581.70

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   16.4873: real time   16.8662


--------------------------------------- Iteration    454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0577
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.7581: real time    3.7583
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8829: real time    3.9062

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1061164E-01  (-0.4086801E-02)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6913588 magnetization 

  free energy =  -0.143524223502E+04  energy without entropy=  -0.143520877370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0681
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6491: real time    3.6495
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7907: real time    3.8126

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7290267E-02  (-0.8017200E-02)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6929146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2983  2.0501  1.9452  1.7554  1.5960  1.5960  1.3019  1.3019  1.0612  1.0612
  0.7395  0.7395  0.7704  0.7704  0.8132  0.7999  0.7999  0.6097  0.6097  0.4832
  0.4832  0.3530  0.3530  0.5000  0.5000  0.4147  0.4147  0.4675  0.4675  0.2851
  0.3092  0.3660  0.3660  0.3474  0.3937  0.3937  0.4043  0.3810

  free energy =  -0.143524952529E+04  energy without entropy=  -0.143521649987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4698: real time    3.4703
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0607
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5984: real time    3.6312

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2715096E-03  (-0.4872348E-03)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6930089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2705  2.0685  1.9310  1.7802  1.5990  1.5990  1.3351  1.3351  1.1042  1.1042
  0.7627  0.7627  0.7939  0.7939  0.8173  0.7987  0.7987  0.6069  0.6069  0.4712
  0.4712  0.5228  0.5228  0.3463  0.3463  0.4212  0.4212  0.5049  0.4665  0.4665
  0.2859  0.3209  0.3681  0.3681  0.3938  0.3938  0.3851  0.3851  0.3523

  free energy =  -0.143524979680E+04  energy without entropy=  -0.143521657699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    454(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.0850
    SETDIJ:  cpu time    0.0258: real time    0.0264
     EDDAV:  cpu time    2.2820: real time    2.2823
       DOS:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.3708: real time    2.3973

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1588985E-04  (-0.5420517E-04)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6930089 magnetization 

  free energy =  -0.143524981269E+04  energy without entropy=  -0.143521684198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5599: real time    0.5603
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.83368-17063.08762-17064.09442    -0.71812  -410.15834   -61.71223
  Hartree  2417.13488  2644.40864  2651.34961   -46.45934  -322.85529   -64.60328
  E(xc)   -3991.16947 -3990.06391 -3991.16599     4.24585     2.20328     0.81987
  Local    2672.16179  2126.23817  2119.59241    47.52360   727.53897   129.40303
  n-local -2680.33122 -2680.33122 -2680.33122     0.00000     0.00000     0.00000
  augment  1409.11493  1409.11493  1409.11493     0.00000     0.00000     0.00000
  Kinetic 10504.66987 10501.72852 10504.10437    10.93647     4.31394    -4.59152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.88437   -27.62396   -27.06179    15.52845     1.04256    -0.68412
  in kB     -19.80789   -19.62291   -19.22356    11.03076     0.74059    -0.48597
  external pressure =      -19.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.88 kB
  Total+kin.     1.435      -2.273      -1.805      13.922       3.780       1.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24981269 eV

  energy  without entropy=    -1435.21684198  energy(sigma->0) =    -1435.23882245
 
 d Force =-0.2110695E-02[-0.134E+00, 0.130E+00]  d Energy =-0.3015822E-02 0.905E-03
 d Force = 0.4280695E+01[ 0.217E+01, 0.639E+01]  d Ewald  = 0.4280001E+01 0.694E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1391


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.249813  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.851125 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5275: real time    0.6203
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4638.80       4581.84

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5987: real time   15.9241


--------------------------------------- Iteration    455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0677
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7277: real time    3.7280
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8547: real time    3.8864

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3631224E-01  (-0.4324022E-02)
 number of electron     896.0000414 magnetization 
 augmentation part      199.7006140 magnetization 

  free energy =  -0.143528610904E+04  energy without entropy=  -0.143524055422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0631
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6468: real time    3.6471
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7845: real time    3.8047

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8019635E-02  (-0.8661585E-02)
 number of electron     896.0000414 magnetization 
 augmentation part      199.6966989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2917  2.0732  1.8469  1.8469  1.5867  1.3186  1.2638  1.2638  1.0851  0.9316
  0.9316  0.7948  0.7948  0.6991  0.6991  0.7413  0.7413  0.5463  0.5463  0.4844
  0.4844  0.2614  0.2614  0.3628  0.3628  0.5195  0.5195  0.4385  0.4385  0.3599
  0.3599  0.4328  0.3740  0.3740  0.3704  0.3704

  free energy =  -0.143529412868E+04  energy without entropy=  -0.143524841554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0693
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.4904: real time    3.4907
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6319: real time    3.6568

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3104957E-03  (-0.4744043E-03)
 number of electron     896.0000414 magnetization 
 augmentation part      199.6969557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.2866  2.0677  1.8563  1.8563  1.6780  1.4231  1.4231  1.2513  1.2513  0.9562
  0.9562  0.8007  0.8007  0.6875  0.6875  0.7608  0.7608  0.5975  0.5975  0.4775
  0.4775  0.2615  0.2615  0.5264  0.3590  0.3590  0.4672  0.4672  0.4292  0.4292
  0.3540  0.3540  0.3930  0.3930  0.3495  0.3803  0.3803

  free energy =  -0.143529443917E+04  energy without entropy=  -0.143524859280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    455(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0788
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    2.2054: real time    2.2059
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2825: real time    2.3125

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1327727E-04  (-0.5188541E-04)
 number of electron     896.0000414 magnetization 
 augmentation part      199.6969557 magnetization 

  free energy =  -0.143529445245E+04  energy without entropy=  -0.143524865737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17385.62249-17066.11001-17064.01391    -2.68589  -412.86834   -64.84945
  Hartree  2416.74750  2640.39018  2650.98074   -44.47632  -324.19544   -67.04367
  E(xc)   -3991.20309 -3990.11255 -3991.15876     4.39677     2.10632     0.72512
  Local    2673.97910  2133.23504  2119.88050    46.79039   731.95707   134.72135
  n-local -2679.77386 -2679.77386 -2679.77386     0.00000     0.00000     0.00000
  augment  1409.20648  1409.20648  1409.20648     0.00000     0.00000     0.00000
  Kinetic 10504.25990 10501.64246 10503.69373    10.62124     3.88625    -4.18641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.03794   -27.15372   -26.81655    14.64619     0.88586    -0.63306
  in kB     -19.91698   -19.28887   -19.04936    10.40404     0.62928    -0.44970
  external pressure =      -19.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.74 kB
  Total+kin.     1.299      -1.841      -1.670      13.641       3.695       1.735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.29445245 eV

  energy  without entropy=    -1435.24865737  energy(sigma->0) =    -1435.27918742
 
 d Force = 0.4520157E-01[-0.849E-01, 0.175E+00]  d Energy = 0.4463976E-01 0.562E-03
 d Force = 0.4731263E+01[ 0.265E+01, 0.681E+01]  d Ewald  = 0.4730434E+01 0.829E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1523


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.294452  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.895765 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5315: real time    0.7820
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4639.22       4579.88

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.5018: real time   15.9782


--------------------------------------- Iteration    456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0935
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7954: real time    3.7962
       DOS:  cpu time    0.0021: real time    0.0041
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9245: real time    3.9849

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8939620E-01  (-0.4536913E-02)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6977279 magnetization 

  free energy =  -0.143538383537E+04  energy without entropy=  -0.143532421154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0856
    SETDIJ:  cpu time    0.0268: real time    0.0274
     EDDAV:  cpu time    3.6359: real time    3.6364
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7827: real time    3.8168

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9101399E-02  (-0.9749701E-02)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6949153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.3042  2.0649  1.8585  1.8585  1.8039  1.4932  1.4932  1.2613  1.2613  0.9756
  0.9756  0.8185  0.8185  0.6782  0.6782  0.7574  0.7574  0.6998  0.6998  0.6668
  0.4837  0.4837  0.5083  0.5083  0.5141  0.4300  0.4300  0.2655  0.2655  0.3763
  0.3763  0.3517  0.3517  0.3287  0.4016  0.3906  0.3906  0.3561  0.3561

  free energy =  -0.143539293677E+04  energy without entropy=  -0.143533358614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4460: real time    3.4462
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5748: real time    3.6038

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3539758E-03  (-0.5058059E-03)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6937760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.3816  2.0373  1.9489  1.9489  1.4746  1.4746  1.1501  1.1501  1.1356  0.8986
  0.8986  0.8671  0.7320  0.7320  0.7025  0.7025  0.6095  0.6095  0.4596  0.4596
  0.4978  0.4978  0.5162  0.5069  0.3850  0.3850  0.2469  0.3084  0.3084  0.3891
  0.3891  0.3480  0.3480  0.3973  0.3803

  free energy =  -0.143539329075E+04  energy without entropy=  -0.143533408205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    456(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0585
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2262: real time    2.2264
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2967: real time    2.3133

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1814766E-04  (-0.5062767E-04)
 number of electron     896.0000377 magnetization 
 augmentation part      199.6937760 magnetization 

  free energy =  -0.143539330890E+04  energy without entropy=  -0.143533398016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5673: real time    0.5674
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17386.26312-17069.18557-17065.51251    -5.46725  -415.76050   -68.84986
  Hartree  2417.06765  2636.76442  2649.04804   -42.92000  -326.19199   -70.27562
  E(xc)   -3991.19072 -3990.11241 -3991.13160     4.53041     1.98075     0.62684
  Local    2673.76742  2139.58198  2123.12350    47.39101   737.36677   141.67495
  n-local -2679.03086 -2679.03086 -2679.03086     0.00000     0.00000     0.00000
  augment  1409.25828  1409.25828  1409.25828     0.00000     0.00000     0.00000
  Kinetic 10503.47043 10501.34547 10503.10569    10.14700     3.36888    -3.80055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.55240   -27.01017   -26.77093    13.68118     0.76392    -0.62424
  in kB     -20.28243   -19.18690   -19.01695     9.71854     0.54265    -0.44344
  external pressure =      -19.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.80 kB
  Total+kin.     0.905      -1.654      -1.658      13.278       3.604       1.887


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.39330890 eV

  energy  without entropy=    -1435.33398016  energy(sigma->0) =    -1435.37353265
 
 d Force = 0.9933395E-01[-0.284E-01, 0.227E+00]  d Energy = 0.9885645E-01 0.478E-03
 d Force = 0.5215723E+01[ 0.316E+01, 0.727E+01]  d Ewald  = 0.5214775E+01 0.948E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.393309  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.994621 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5332: real time    0.6045
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4636.41       4580.16

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5455: real time   15.8406


--------------------------------------- Iteration    457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0600
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7499: real time    3.7502
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8762: real time    3.8991

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1486693E+00  (-0.3717735E-02)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6902645 magnetization 

  free energy =  -0.143554196006E+04  energy without entropy=  -0.143546957683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0690
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6317: real time    3.6321
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7705: real time    3.7970

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8608775E-02  (-0.9285688E-02)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6908203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.3609  2.0438  1.8785  1.5305  1.5305  1.5342  1.5342  1.2027  1.2027  1.1247
  0.9183  0.9183  0.8631  0.8631  0.6245  0.6245  0.7699  0.4773  0.4773  0.6386
  0.6386  0.4535  0.4535  0.2500  0.5068  0.5068  0.4471  0.4471  0.3153  0.3153
  0.3571  0.3571  0.3296  0.3590  0.3590  0.4027  0.3906

  free energy =  -0.143555056884E+04  energy without entropy=  -0.143547816409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0741
    SETDIJ:  cpu time    0.0258: real time    0.0263
     EDDAV:  cpu time    3.4338: real time    3.4345
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5783: real time    3.6039

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3335815E-03  (-0.5047466E-03)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6908278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.3434  2.0628  1.8115  1.8115  1.6101  1.6101  1.2544  1.2544  1.2075  1.2075
  0.9244  0.9244  0.9084  0.9084  0.7925  0.6048  0.6048  0.4483  0.4483  0.6415
  0.5647  0.5647  0.4885  0.4885  0.4946  0.4946  0.2687  0.3003  0.3003  0.3435
  0.3435  0.4046  0.4046  0.3366  0.3633  0.3633  0.4022  0.4022

  free energy =  -0.143555090242E+04  energy without entropy=  -0.143547856604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    457(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2323: real time    2.2325
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3032: real time    2.3203

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3076637E-04  (-0.5406789E-04)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6908278 magnetization 

  free energy =  -0.143555093319E+04  energy without entropy=  -0.143547859154E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5562: real time    0.5566
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17385.64368-17072.41866-17068.59835    -8.96030  -418.86886   -73.69365
  Hartree  2418.07907  2633.63607  2645.53737   -41.69596  -328.60685   -74.23746
  E(xc)   -3991.10719 -3990.03696 -3991.06392     4.63973     1.82384     0.53614
  Local    2671.52124  2145.31749  2129.39299    49.09282   743.56390   150.21405
  n-local -2678.13866 -2678.13866 -2678.13866     0.00000     0.00000     0.00000
  augment  1409.31655  1409.31655  1409.31655     0.00000     0.00000     0.00000
  Kinetic 10502.32977 10500.85003 10502.37865     9.53015     2.77818    -3.48066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.27439   -27.10563   -26.80685    12.60644     0.69020    -0.66158
  in kB     -20.79530   -19.25470   -19.04247     8.95509     0.49029    -0.46996
  external pressure =      -19.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.99 kB
  Total+kin.     0.365      -1.654      -1.682      12.804       3.516       1.992


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.55093319 eV

  energy  without entropy=    -1435.47859154  energy(sigma->0) =    -1435.52681930
 
 d Force = 0.1584080E+00[ 0.325E-01, 0.284E+00]  d Energy = 0.1576243E+00 0.784E-03
 d Force = 0.5700561E+01[ 0.366E+01, 0.774E+01]  d Ewald  = 0.5699534E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1529


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.550933  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.152246 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5269: real time    0.6329
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4638.23       4579.88

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.4621: real time   15.8024


--------------------------------------- Iteration    458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0706
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7845: real time    3.7849
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9094: real time    3.9458

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2101613E+00  (-0.4256209E-02)
 number of electron     895.9999999 magnetization 
 augmentation part      199.6854045 magnetization 

  free energy =  -0.143576106375E+04  energy without entropy=  -0.143567799270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0704
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6301: real time    3.6307
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    3.7732: real time    3.7996

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8704562E-02  (-0.9353690E-02)
 number of electron     895.9999999 magnetization 
 augmentation part      199.6816924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.3426  2.1274  1.7721  1.7721  1.3812  1.3812  1.2924  1.2924  1.0543  1.0543
  0.9669  0.9669  0.7829  0.7829  0.7098  0.7098  0.6779  0.4789  0.4789  0.5103
  0.5103  0.3745  0.3745  0.2589  0.2589  0.5389  0.3292  0.3292  0.3111  0.4176
  0.4176  0.4471  0.4174  0.3470  0.3646

  free energy =  -0.143576976831E+04  energy without entropy=  -0.143568679400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0963
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4409: real time    3.4415
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6313

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3656203E-03  (-0.4746379E-03)
 number of electron     895.9999999 magnetization 
 augmentation part      199.6828482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2967  2.1979  1.7851  1.7851  1.3691  1.3691  1.3056  1.3056  1.1046  1.0623
  1.0623  0.7870  0.7870  0.8359  0.7001  0.7001  0.6704  0.4598  0.4598  0.5712
  0.5712  0.2555  0.2555  0.3786  0.3786  0.4797  0.4797  0.5346  0.3384  0.3384
  0.4224  0.4224  0.4201  0.3353  0.3522  0.3522

  free energy =  -0.143577013393E+04  energy without entropy=  -0.143568716876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    458(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0636
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    2.1632: real time    2.1637
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2332: real time    2.2555

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2819150E-04  (-0.4516581E-04)
 number of electron     895.9999999 magnetization 
 augmentation part      199.6828482 magnetization 

  free energy =  -0.143577016213E+04  energy without entropy=  -0.143568714813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5647: real time    0.5651
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.67984-17075.88157-17073.24766   -13.04831  -422.22517   -79.34469
  Hartree  2419.86980  2631.06637  2640.53076   -41.01037  -331.51919   -78.94800
  E(xc)   -3990.95206 -3989.88577 -3990.94653     4.71905     1.63833     0.45723
  Local    2667.10336  2150.49180  2138.59172    52.04196   750.66177   160.30874
  n-local -2677.09712 -2677.09712 -2677.09712     0.00000     0.00000     0.00000
  augment  1409.40853  1409.40853  1409.40853     0.00000     0.00000     0.00000
  Kinetic 10500.88840 10500.17062 10501.52110     8.80085     2.10994    -3.22855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.09042   -27.35863   -26.87068    11.50319     0.66568    -0.75527
  in kB     -21.37497   -19.43443   -19.08781     8.17139     0.47287    -0.53652
  external pressure =      -19.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -1.24 kB
  Total+kin.    -0.240      -1.789      -1.704      12.269       3.430       2.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77016213 eV

  energy  without entropy=    -1435.68714813  energy(sigma->0) =    -1435.74249079
 
 d Force = 0.2198687E+00[ 0.953E-01, 0.344E+00]  d Energy = 0.2192289E+00 0.640E-03
 d Force = 0.6149210E+01[ 0.412E+01, 0.818E+01]  d Ewald  = 0.6148147E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1533


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.770162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.371475 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    0.6542
    FEWALD:  cpu time    0.0081: real time    0.0110

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4638.80       4578.89

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4502: real time   15.8463


--------------------------------------- Iteration    459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1019
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7646: real time    3.7650
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8914: real time    3.9567

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2728828E+00  (-0.4437619E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6764590 magnetization 

  free energy =  -0.143604301675E+04  energy without entropy=  -0.143595338920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0589
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6172: real time    3.6175
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7550: real time    3.8550

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7260312E-02  (-0.7901204E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6700495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2751  2.2099  1.8448  1.8448  1.4761  1.4761  1.3356  1.3356  1.1086  1.1086
  0.8454  0.8454  0.7228  0.7228  0.8236  0.8236  0.7653  0.7017  0.7017  0.4716
  0.4716  0.5338  0.5338  0.3704  0.3704  0.2604  0.2604  0.4945  0.4945  0.3340
  0.3340  0.4616  0.4255  0.3524  0.3524  0.3649  0.3649  0.3885

  free energy =  -0.143605027706E+04  energy without entropy=  -0.143596060757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.1564
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.3953: real time    3.4531
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5238: real time    3.6241

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3236711E-03  (-0.4124618E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6714254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.2903  2.2080  1.8908  1.8908  1.4187  1.4187  1.3946  1.3946  1.0948  1.0948
  0.9147  0.9147  0.7164  0.7164  0.9059  0.7739  0.7739  0.6995  0.6995  0.6072
  0.6072  0.4680  0.4680  0.3705  0.3705  0.4612  0.4612  0.2600  0.2600  0.4984
  0.4731  0.3555  0.3555  0.3286  0.3286  0.4094  0.4094  0.3598  0.3598

  free energy =  -0.143605060074E+04  energy without entropy=  -0.143596120292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    459(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1482: real time    2.1484
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2137: real time    2.2367

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3007354E-04  (-0.4390451E-04)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6714254 magnetization 

  free energy =  -0.143605063081E+04  energy without entropy=  -0.143596113593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1948: real time    0.1948
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0426: real time    0.0428
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17380.31726-17079.61212-17079.40347   -17.60607  -425.85642   -85.75132
  Hartree  2422.86023  2628.59200  2633.94015   -40.69986  -334.72758   -84.40199
  E(xc)   -3990.74114 -3989.68012 -3990.79475     4.76158     1.42368     0.39287
  Local    2659.95318  2155.53617  2150.69422    55.91166   758.44176   171.90894
  n-local -2675.85330 -2675.85330 -2675.85330     0.00000     0.00000     0.00000
  augment  1409.49080  1409.49080  1409.49080     0.00000     0.00000     0.00000
  Kinetic 10499.09375 10499.23727 10500.46104     7.99782     1.39199    -3.05278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.14522   -27.92078   -27.09679    10.36513     0.67344    -0.90428
  in kB     -22.12427   -19.83375   -19.24843     7.36295     0.47838    -0.64236
  external pressure =      -20.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.67 kB
  Total+kin.    -1.010      -2.168      -1.820      11.660       3.336       2.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05063081 eV

  energy  without entropy=    -1435.96113593  energy(sigma->0) =    -1436.02079918
 
 d Force = 0.2811589E+00[ 0.157E+00, 0.405E+00]  d Energy = 0.2804687E+00 0.690E-03
 d Force = 0.6524787E+01[ 0.449E+01, 0.856E+01]  d Ewald  = 0.6523708E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1520


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.050631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.651943 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5333: real time    0.6759
    FEWALD:  cpu time    0.0077: real time    0.0081

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4642.17       4574.95

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3367: real time   15.8845


--------------------------------------- Iteration    460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0584
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7929: real time    3.7933
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9193: real time    3.9416

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3304086E+00  (-0.5046583E-02)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6586157 magnetization 

  free energy =  -0.143638100931E+04  energy without entropy=  -0.143629077256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0686
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6391: real time    3.6396
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7869: real time    3.8059

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8326741E-02  (-0.8994697E-02)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6558778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.2398  2.2398  1.6669  1.6669  1.6316  1.6316  1.1264  1.1264  0.8919  0.8919
  0.7553  0.7553  0.8699  0.8699  0.7071  0.7071  0.5035  0.5035  0.6754  0.5147
  0.5147  0.5424  0.2493  0.4060  0.4060  0.3533  0.3533  0.3100  0.3100  0.3518
  0.3518  0.4286  0.4286  0.4412  0.4412  0.3658

  free energy =  -0.143638933605E+04  energy without entropy=  -0.143629920037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0708
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4075: real time    3.4080
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5449: real time    3.5733

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3352936E-03  (-0.4626468E-03)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6564592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.2387  2.2387  1.7121  1.7121  1.5858  1.5858  1.1295  1.1295  0.9375  0.9375
  0.7625  0.7625  0.8521  0.8521  0.7383  0.7383  0.5283  0.5283  0.6493  0.5275
  0.5275  0.5473  0.5191  0.4181  0.4181  0.2464  0.3814  0.3814  0.3379  0.3379
  0.4444  0.3179  0.3179  0.3454  0.3454  0.3872  0.3872

  free energy =  -0.143638967135E+04  energy without entropy=  -0.143629947975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    460(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0623
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    2.1876: real time    2.1880
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2593: real time    2.2775

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2923358E-04  (-0.4595266E-04)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6564592 magnetization 

  free energy =  -0.143638970058E+04  energy without entropy=  -0.143629952988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5673: real time    0.5677
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17375.53211-17083.61005-17086.97899   -22.50586  -429.78431   -92.84549
  Hartree  2426.42002  2626.75227  2626.04383   -40.83905  -338.39520   -90.35911
  E(xc)   -3990.47639 -3989.41374 -3990.60557     4.76386     1.17904     0.34844
  Local    2650.74471  2160.01958  2165.37275    60.69884   767.05481   184.70027
  n-local -2674.47536 -2674.47536 -2674.47536     0.00000     0.00000     0.00000
  augment  1409.58158  1409.58158  1409.58158     0.00000     0.00000     0.00000
  Kinetic 10497.09150 10498.05301 10499.27436     7.15762     0.65164    -2.95079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.27753   -28.72419   -27.41888     9.27542     0.70598    -1.10668
  in kB     -22.92861   -20.40447   -19.47723     6.58887     0.50150    -0.78614
  external pressure =      -20.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -2.19 kB
  Total+kin.    -1.832      -2.745      -1.984      11.032       3.228       1.979


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.38970058 eV

  energy  without entropy=    -1436.29952988  energy(sigma->0) =    -1436.35964368
 
 d Force = 0.3394242E+00[ 0.216E+00, 0.463E+00]  d Energy = 0.3390698E+00 0.354E-03
 d Force = 0.6789364E+01[ 0.475E+01, 0.883E+01]  d Ewald  = 0.6788295E+01 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.389701  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.991013 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5303: real time    0.6097
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4639.78       4573.55

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4582: real time   15.6991


--------------------------------------- Iteration    461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0713
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7607: real time    3.7613
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8885: real time    3.9232

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3835371E+00  (-0.5546502E-02)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6443386 magnetization 

  free energy =  -0.143677320842E+04  energy without entropy=  -0.143668869755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0640
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6282: real time    3.6286
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    3.7882

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7770385E-02  (-0.8448779E-02)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6395748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2351  2.2351  1.6518  1.6518  1.5825  1.5632  1.2059  1.2059  1.1114  1.1114
  0.8822  0.8822  0.7481  0.7481  0.7639  0.7639  0.5327  0.5327  0.5624  0.5624
  0.4731  0.4731  0.5793  0.5793  0.5247  0.5247  0.4771  0.3797  0.3797  0.3231
  0.3231  0.2899  0.3073  0.3073  0.3268  0.3947  0.3947  0.3614  0.3614

  free energy =  -0.143678097881E+04  energy without entropy=  -0.143669635446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0790
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.3866: real time    3.3874
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5142: real time    3.5628

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3402190E-03  (-0.4135435E-03)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6390855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.2292  2.2292  1.7425  1.7425  1.4444  1.2160  1.2160  1.1450  1.1450  0.9449
  0.9449  0.7742  0.7742  0.6948  0.6948  0.4926  0.4926  0.5181  0.5181  0.5872
  0.5872  0.4535  0.4535  0.3844  0.3844  0.3165  0.3165  0.2765  0.2983  0.2983
  0.4088  0.4088  0.3909  0.3584  0.3584

  free energy =  -0.143678131903E+04  energy without entropy=  -0.143669668351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    461(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0812
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1735: real time    2.1738
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2363: real time    2.2815

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2783714E-04  (-0.4437487E-04)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6390855 magnetization 

  free energy =  -0.143678134687E+04  energy without entropy=  -0.143669664872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5652: real time    0.5656
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0643: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17369.33130-17087.83987-17095.85901   -27.62482  -434.02398  -100.54655
  Hartree  2430.99729  2625.11350  2616.83023   -41.35336  -342.38267   -96.92064
  E(xc)   -3990.16642 -3989.09754 -3990.38543     4.72110     0.90433     0.32874
  Local    2638.98568  2164.35095  2182.51580    66.18690   776.32035   198.74179
  n-local -2672.99462 -2672.99462 -2672.99462     0.00000     0.00000     0.00000
  augment  1409.66339  1409.66339  1409.66339     0.00000     0.00000     0.00000
  Kinetic 10494.92930 10496.61374 10497.98138     6.31221    -0.07153    -2.95235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.54816   -29.82193   -27.87974     8.24202     0.74650    -1.34902
  in kB     -23.83121   -21.18425   -19.80460     5.85479     0.53029    -0.95829
  external pressure =      -21.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.84 kB
  Total+kin.    -2.749      -3.555      -2.227      10.385       3.099       1.873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.78134687 eV

  energy  without entropy=    -1436.69664872  energy(sigma->0) =    -1436.75311415
 
 d Force = 0.3919232E+00[ 0.268E+00, 0.516E+00]  d Energy = 0.3916463E+00 0.277E-03
 d Force = 0.6910163E+01[ 0.485E+01, 0.897E+01]  d Ewald  = 0.6909129E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1211


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.781347  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.382659 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5374: real time    0.6922
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4639.92       4576.78

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.3738: real time   15.7641


--------------------------------------- Iteration    462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0584
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.7743: real time    3.7746
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8992: real time    3.9234

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4276078E+00  (-0.4631481E-02)
 number of electron     895.9999729 magnetization 
 augmentation part      199.6230302 magnetization 

  free energy =  -0.143720892680E+04  energy without entropy=  -0.143713542655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.0849
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6723: real time    3.6725
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8521

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7299363E-02  (-0.7992241E-02)
 number of electron     895.9999729 magnetization 
 augmentation part      199.6173651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.2217  2.2217  1.7941  1.7941  1.3631  1.2813  1.2813  1.1314  1.1314  1.0008
  1.0008  0.8279  0.8279  0.6830  0.6830  0.5184  0.5184  0.6789  0.6789  0.6891
  0.6068  0.4592  0.4592  0.3878  0.3878  0.3216  0.3216  0.4650  0.2837  0.2837
  0.4037  0.4037  0.3250  0.3660  0.3660  0.3416  0.3762

  free energy =  -0.143721622616E+04  energy without entropy=  -0.143714279439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4104: real time    3.4107
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5482: real time    3.5726

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3066726E-03  (-0.4019108E-03)
 number of electron     895.9999729 magnetization 
 augmentation part      199.6188864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.2203  2.2203  1.8447  1.8447  1.4137  1.4137  1.1923  1.1235  1.1235  1.0302
  1.0302  0.9448  0.9448  0.7423  0.7423  0.7240  0.7240  0.5106  0.5106  0.4590
  0.4590  0.5824  0.5824  0.4467  0.4467  0.3874  0.3874  0.4635  0.3071  0.3071
  0.2811  0.2811  0.4080  0.3550  0.3550  0.3761  0.3502  0.3502

  free energy =  -0.143721653283E+04  energy without entropy=  -0.143714310457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    462(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0592
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1515: real time    2.1517
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2218: real time    2.2378

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2582029E-04  (-0.3968147E-04)
 number of electron     895.9999729 magnetization 
 augmentation part      199.6188864 magnetization 

  free energy =  -0.143721655865E+04  energy without entropy=  -0.143714315274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5532: real time    0.5535
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.74919-17092.23430-17105.90337   -32.85186  -438.58026  -108.76299
  Hartree  2436.63152  2623.79452  2606.55088   -42.14676  -346.55099  -103.82408
  E(xc)   -3989.82849 -3988.74325 -3990.14778     4.63178     0.60678     0.33402
  Local    2624.71195  2168.43469  2201.72612    72.16094   786.07921   213.68861
  n-local -2671.46475 -2671.46475 -2671.46475     0.00000     0.00000     0.00000
  augment  1409.72763  1409.72763  1409.72763     0.00000     0.00000     0.00000
  Kinetic 10492.73421 10494.89368 10496.64394     5.48485    -0.76282    -3.06364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.86859   -31.22325   -28.49881     7.27895     0.79192    -1.62808
  in kB     -24.76919   -22.17969   -20.24436     5.17066     0.56255    -1.15652
  external pressure =      -22.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.62 kB
  Total+kin.    -3.699      -4.605      -2.567       9.728       2.948       1.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.21655865 eV

  energy  without entropy=    -1437.14315274  energy(sigma->0) =    -1437.19209001
 
 d Force = 0.4355428E+00[ 0.310E+00, 0.561E+00]  d Energy = 0.4352118E+00 0.331E-03
 d Force = 0.6857931E+01[ 0.478E+01, 0.894E+01]  d Ewald  = 0.6856944E+01 0.987E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.216559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.817871 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5361: real time    0.5920
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4640.77       4578.19

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.4357: real time   15.6533


--------------------------------------- Iteration    463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0607
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7252: real time    3.7256
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8517: real time    3.8754

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4599183E+00  (-0.4206410E-02)
 number of electron     895.9999697 magnetization 
 augmentation part      199.6024794 magnetization 

  free energy =  -0.143767645109E+04  energy without entropy=  -0.143761805652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0580
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6287: real time    3.6290
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7574: real time    3.7807

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6765510E-02  (-0.7459049E-02)
 number of electron     895.9999697 magnetization 
 augmentation part      199.5970211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2239  2.2239  1.9749  1.9749  1.3155  1.2781  1.1978  1.1978  1.0883  1.0883
  0.8225  0.8225  0.7449  0.6233  0.6233  0.4726  0.4726  0.5976  0.5976  0.4675
  0.4675  0.2845  0.2845  0.2942  0.3998  0.3998  0.4518  0.4518  0.4758  0.4758
  0.3410  0.3410  0.3736  0.3736  0.4394

  free energy =  -0.143768321660E+04  energy without entropy=  -0.143762488938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0807
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.4517: real time    3.4556
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6306

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2905498E-03  (-0.3918977E-03)
 number of electron     895.9999697 magnetization 
 augmentation part      199.5991669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.2347  2.2347  1.9655  1.9655  1.3323  1.3323  1.1983  1.1983  1.1137  1.1137
  0.7679  0.7679  0.7709  0.7709  0.7551  0.6106  0.6106  0.4260  0.4260  0.4791
  0.4791  0.4994  0.4994  0.5508  0.3888  0.3888  0.4204  0.4204  0.2986  0.2986
  0.2895  0.3783  0.3783  0.3383  0.3542  0.4310

  free energy =  -0.143768350715E+04  energy without entropy=  -0.143762513737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    463(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0618
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.1815: real time    2.1818
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2437: real time    2.2736

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9533811E-05  (-0.4334254E-04)
 number of electron     895.9999697 magnetization 
 augmentation part      199.5991669 magnetization 

  free energy =  -0.143768351668E+04  energy without entropy=  -0.143762516620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5646: real time    0.5647
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.84509-17096.70075-17116.95026   -38.09286  -443.44549  -117.39490
  Hartree  2443.42930  2622.68447  2595.32447   -43.15405  -351.00972  -111.10953
  E(xc)   -3989.46045 -3988.34887 -3989.88457     4.50168     0.29306     0.36375
  Local    2607.89605  2172.40736  2222.84549    78.46272   796.39093   229.49930
  n-local -2669.93247 -2669.93247 -2669.93247     0.00000     0.00000     0.00000
  augment  1409.81265  1409.81265  1409.81265     0.00000     0.00000     0.00000
  Kinetic 10490.58755 10492.91165 10495.27481     4.68493    -1.41199    -3.28417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.14393   -32.79744   -29.14135     6.40242     0.81677    -1.92556
  in kB     -25.67514   -23.29793   -20.70080     4.54801     0.58020    -1.36783
  external pressure =      -23.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -4.44 kB
  Total+kin.    -4.617      -5.797      -2.911       9.074       2.764       1.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.68351668 eV

  energy  without entropy=    -1437.62516620  energy(sigma->0) =    -1437.66406652
 
 d Force = 0.4675247E+00[ 0.340E+00, 0.596E+00]  d Energy = 0.4669580E+00 0.567E-03
 d Force = 0.6610370E+01[ 0.450E+01, 0.872E+01]  d Ewald  = 0.6609452E+01 0.918E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.683517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.284829 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5288: real time    0.6400
    FEWALD:  cpu time    0.0082: real time    0.0262

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4642.31       4570.73

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time   15.3886: real time   15.7357


--------------------------------------- Iteration    464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7586: real time    3.7589
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9099

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4788128E+00  (-0.3857025E-02)
 number of electron     895.9999609 magnetization 
 augmentation part      199.5844681 magnetization 

  free energy =  -0.143816231994E+04  energy without entropy=  -0.143812051016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6080: real time    3.6083
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7768

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.6849626E-02  (-0.7567234E-02)
 number of electron     895.9999609 magnetization 
 augmentation part      199.5757862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.3058  2.1569  2.1569  2.0748  1.4020  1.4020  1.2592  1.2592  1.0990  1.0990
  0.9332  0.9332  0.8195  0.7652  0.7652  0.6364  0.6364  0.4805  0.4805  0.6254
  0.4768  0.4768  0.4852  0.4852  0.2848  0.2848  0.2835  0.3681  0.3681  0.4253
  0.4253  0.3902  0.3902  0.3403  0.3403  0.4286  0.4097  0.4097

  free energy =  -0.143816916957E+04  energy without entropy=  -0.143812729183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4848: real time    3.4851
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6142: real time    3.6467

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2759080E-03  (-0.4129210E-03)
 number of electron     895.9999609 magnetization 
 augmentation part      199.5775161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.3077  2.1959  2.1959  2.0666  1.4281  1.4281  1.2625  1.2625  1.0901  1.0901
  0.9263  0.9263  1.0107  0.7582  0.7582  0.6792  0.6792  0.4757  0.4757  0.6266
  0.4919  0.4919  0.2222  0.3698  0.3698  0.2829  0.4614  0.4614  0.4404  0.4404
  0.3715  0.3715  0.4166  0.4166  0.3341  0.3341  0.4288  0.3910  0.3910

  free energy =  -0.143816944548E+04  energy without entropy=  -0.143812755436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    464(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1766: real time    2.1769
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2488: real time    2.2714

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2380852E-04  (-0.3943684E-04)
 number of electron     895.9999609 magnetization 
 augmentation part      199.5775161 magnetization 

  free energy =  -0.143816946929E+04  energy without entropy=  -0.143812756458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.69645-17101.12791-17128.82249   -43.27346  -448.59921  -126.34006
  Hartree  2450.61268  2622.25953  2583.04834   -44.69106  -355.40720  -118.79117
  E(xc)   -3989.08343 -3987.93311 -3989.60614     4.32787    -0.03156     0.41531
  Local    2589.36443  2175.65195  2245.75341    85.35131   806.84027   246.12416
  n-local -2668.43545 -2668.43545 -2668.43545     0.00000     0.00000     0.00000
  augment  1409.89993  1409.89993  1409.89993     0.00000     0.00000     0.00000
  Kinetic 10488.59949 10490.72287 10493.90998     3.94886    -2.00045    -3.59524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.37028   -34.59367   -29.88390     5.66352     0.80185    -2.18699
  in kB     -26.54628   -24.57390   -21.22827     4.02313     0.56960    -1.55355
  external pressure =      -24.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -5.33 kB
  Total+kin.    -5.502      -7.162      -3.319       8.461       2.536       1.359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.16946929 eV

  energy  without entropy=    -1438.12756458  energy(sigma->0) =    -1438.15550105
 
 d Force = 0.4863304E+00[ 0.356E+00, 0.617E+00]  d Energy = 0.4859526E+00 0.378E-03
 d Force = 0.6151725E+01[ 0.401E+01, 0.829E+01]  d Ewald  = 0.6150886E+01 0.839E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.169469  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.770782 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5323: real time    0.6083
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36841.22 KBytes
  max/ min on nodes  :       4639.92       4572.14

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time   15.4488: real time   15.7506


--------------------------------------- Iteration    465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0818
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7313: real time    3.7316
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8569: real time    3.9028

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4837591E+00  (-0.4439647E-02)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5599306 magnetization 

  free energy =  -0.143865320460E+04  energy without entropy=  -0.143862710146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.2226
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6480: real time    3.6483
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8173: real time    3.9643

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7306279E-02  (-0.8114145E-02)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5562510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.1374  2.1374  2.0457  1.9500  1.4299  1.4299  1.2293  1.0936  1.0936  0.8552
  0.8552  0.9057  0.8302  0.8302  0.6910  0.6910  0.4766  0.4766  0.4815  0.4815
  0.4367  0.4367  0.5949  0.5606  0.3019  0.3019  0.2820  0.3901  0.3901  0.4307
  0.4307  0.3617  0.3617  0.3529  0.4010  0.4233

  free energy =  -0.143866051088E+04  energy without entropy=  -0.143863462293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1062
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3729: real time    3.3733
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5038: real time    3.5728

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3102084E-03  (-0.4280307E-03)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5560461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.1209  2.1209  2.0461  1.9370  1.3897  1.3897  1.2875  1.2875  1.2392  0.8413
  0.8413  0.9190  0.9190  0.8025  0.7002  0.7002  0.4629  0.4629  0.5686  0.5686
  0.5131  0.5131  0.5376  0.4142  0.4142  0.2928  0.2928  0.2799  0.3655  0.3655
  0.3513  0.3513  0.4378  0.4378  0.3950  0.4124  0.4124

  free energy =  -0.143866082109E+04  energy without entropy=  -0.143863499229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    465(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0653
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1317: real time    2.1319
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1929: real time    2.2246

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2572339E-04  (-0.4348884E-04)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5560461 magnetization 

  free energy =  -0.143866084681E+04  energy without entropy=  -0.143863503615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5620: real time    0.5624
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.39660-17105.39231-17141.33203   -48.34440  -454.00721  -135.49509
  Hartree  2458.71417  2622.04549  2570.16626   -46.45190  -359.88403  -126.45839
  E(xc)   -3988.71454 -3987.51320 -3989.32927     4.11606    -0.35474     0.48627
  Local    2568.68747  2178.61092  2269.86499    92.43163   817.56237   263.03372
  n-local -2666.99908 -2666.99908 -2666.99908     0.00000     0.00000     0.00000
  augment  1409.97721  1409.97721  1409.97721     0.00000     0.00000     0.00000
  Kinetic 10486.81995 10488.33144 10492.56091     3.25873    -2.55302    -3.98668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.54290   -36.57100   -30.72248     5.01012     0.76336    -2.42018
  in kB     -27.37926   -25.97851   -21.82397     3.55898     0.54226    -1.71919
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -6.27 kB
  Total+kin.    -6.352      -8.667      -3.791       7.858       2.282       1.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.66084681 eV

  energy  without entropy=    -1438.63503615  energy(sigma->0) =    -1438.65224326
 
 d Force = 0.4917771E+00[ 0.359E+00, 0.624E+00]  d Energy = 0.4913775E+00 0.400E-03
 d Force = 0.5474566E+01[ 0.330E+01, 0.765E+01]  d Ewald  = 0.5473825E+01 0.742E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9938
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.660847  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.262159 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5237: real time    0.5831
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36840.09 KBytes
  max/ min on nodes  :       4641.05       4575.52

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.982
     LOOP+:  cpu time   15.4187: real time   15.8568


--------------------------------------- Iteration    466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0856
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7465: real time    3.7469
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8715: real time    3.9209

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4749749E+00  (-0.5621600E-02)
 number of electron     895.9999510 magnetization 
 augmentation part      199.5405575 magnetization 

  free energy =  -0.143913579603E+04  energy without entropy=  -0.143912535766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5762: real time    3.5766
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7148: real time    3.7334

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8193892E-02  (-0.8863086E-02)
 number of electron     895.9999510 magnetization 
 augmentation part      199.5353855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1167  2.1167  2.0534  1.9785  1.4153  1.4153  1.3143  1.3143  1.1708  0.9110
  0.9110  0.8921  0.8384  0.8384  0.7837  0.7837  0.6543  0.6543  0.4739  0.4739
  0.5119  0.5119  0.3848  0.3848  0.5822  0.5186  0.2993  0.2993  0.2791  0.3938
  0.3938  0.4477  0.4477  0.3401  0.3401  0.3689  0.3689  0.4121  0.4139

  free energy =  -0.143914398992E+04  energy without entropy=  -0.143913336697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0742
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4780: real time    3.4783
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6246: real time    3.6469

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3773287E-03  (-0.4560590E-03)
 number of electron     895.9999510 magnetization 
 augmentation part      199.5356190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.1042  2.1042  1.8413  1.5329  1.5329  1.2531  1.2531  0.9880  0.9880  0.9763
  0.9763  0.9566  0.8018  0.8018  0.5400  0.5400  0.5794  0.5794  0.4470  0.4470
  0.5562  0.5562  0.2262  0.4536  0.4536  0.4677  0.4278  0.4278  0.3697  0.3697
  0.2927  0.3640  0.3640  0.3528  0.3759

  free energy =  -0.143914436725E+04  energy without entropy=  -0.143913367392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    466(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1092: real time    0.5793
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1765: real time    2.1768
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3124: real time    2.7832

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3284960E-04  (-0.4650069E-04)
 number of electron     895.9999510 magnetization 
 augmentation part      199.5356190 magnetization 

  free energy =  -0.143914440010E+04  energy without entropy=  -0.143913367086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5569: real time    0.5573
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0399: real time    0.0578
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.04909-17109.36416-17154.28405   -53.28031  -459.62180  -144.76143
  Hartree  2468.02098  2622.39032  2556.93701   -48.33402  -364.41503  -134.24115
  E(xc)   -3988.35714 -3987.10103 -3989.05129     3.87380    -0.67328     0.57342
  Local    2545.79533  2180.87674  2294.85182    99.57097   828.45726   280.26641
  n-local -2665.64387 -2665.64387 -2665.64387     0.00000     0.00000     0.00000
  augment  1410.04005  1410.04005  1410.04005     0.00000     0.00000     0.00000
  Kinetic 10485.26787 10485.85580 10491.21851     2.58315    -3.05120    -4.42541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.55734   -38.57763   -31.56330     4.41359     0.69594    -2.58815
  in kB     -28.09988   -27.40394   -22.42125     3.13523     0.49437    -1.83851
  external pressure =      -25.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -7.19 kB
  Total+kin.    -7.094     -10.197      -4.265       7.251       2.004       1.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.14440010 eV

  energy  without entropy=    -1439.13367086  energy(sigma->0) =    -1439.14082369
 
 d Force = 0.4840321E+00[ 0.349E+00, 0.619E+00]  d Energy = 0.4835533E+00 0.479E-03
 d Force = 0.4577288E+01[ 0.236E+01, 0.679E+01]  d Ewald  = 0.4576622E+01 0.666E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1756


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.144400  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.745713 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5294: real time    0.7350
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36839.81 KBytes
  max/ min on nodes  :       4637.67       4577.06

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time   15.4712: real time   16.3961


--------------------------------------- Iteration    467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7256: real time    3.7260
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8507: real time    3.8849

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4556271E+00  (-0.5498434E-02)
 number of electron     895.9999644 magnetization 
 augmentation part      199.5210443 magnetization 

  free energy =  -0.143959999433E+04  energy without entropy=  -0.143960317037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5869: real time    3.5872
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7146: real time    3.7446

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7187861E-02  (-0.7826238E-02)
 number of electron     895.9999644 magnetization 
 augmentation part      199.5151004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.0704  2.0704  1.6106  1.6106  1.5142  1.5142  1.2482  1.2482  1.3607  0.8766
  0.8766  0.9204  0.8853  0.8853  0.6207  0.6207  0.4455  0.4455  0.6175  0.6175
  0.5312  0.5312  0.1987  0.4570  0.4570  0.4315  0.4315  0.4383  0.4383  0.4655
  0.2935  0.3685  0.3685  0.3404  0.3404  0.3779  0.4094

  free energy =  -0.143960718219E+04  energy without entropy=  -0.143961052158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1023
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4040: real time    3.4043
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5353: real time    3.6002

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3043247E-03  (-0.4156319E-03)
 number of electron     895.9999644 magnetization 
 augmentation part      199.5157349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0798  2.0798  1.7115  1.5856  1.5856  1.4898  1.3702  1.2340  1.2340  0.8996
  0.8996  0.9754  0.8755  0.8755  0.6940  0.6940  0.4565  0.4565  0.6265  0.6265
  0.4978  0.4978  0.1926  0.4347  0.4347  0.4774  0.4774  0.4306  0.4306  0.2939
  0.3724  0.3724  0.4637  0.3355  0.3355  0.3984  0.3984  0.3945

  free energy =  -0.143960748651E+04  energy without entropy=  -0.143961064888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    467(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0744: real time    1.4506
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1635: real time    2.1637
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2651: real time    3.6423

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1900215E-04  (-0.4150998E-04)
 number of electron     895.9999644 magnetization 
 augmentation part      199.5157349 magnetization 

  free energy =  -0.143960750551E+04  energy without entropy=  -0.143961073356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5614: real time    0.5618
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.76303-17112.91595-17167.48357   -58.07768  -465.38415  -154.04620
  Hartree  2477.94105  2623.17292  2543.53100   -50.45519  -368.81536  -142.09488
  E(xc)   -3988.01805 -3986.70903 -3988.78010     3.60268    -0.97993     0.66612
  Local    2521.38631  2182.43246  2320.35184   106.85995   839.26518   297.64211
  n-local -2664.39547 -2664.39547 -2664.39547     0.00000     0.00000     0.00000
  augment  1410.09899  1410.09899  1410.09899     0.00000     0.00000     0.00000
  Kinetic 10483.95815 10483.37563 10489.88703     1.94530    -3.50986    -4.86175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.42353   -40.57192   -32.42175     3.87507     0.57588    -2.69461
  in kB     -28.71518   -28.82060   -23.03106     2.75269     0.40908    -1.91414
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -8.07 kB
  Total+kin.    -7.736     -11.719      -4.754       6.647       1.690       0.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.60750551 eV

  energy  without entropy=    -1439.61073356  energy(sigma->0) =    -1439.60858153
 
 d Force = 0.4637616E+00[ 0.327E+00, 0.600E+00]  d Energy = 0.4631054E+00 0.656E-03
 d Force = 0.3466022E+01[ 0.122E+01, 0.571E+01]  d Ewald  = 0.3465452E+01 0.570E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.607506  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.208818 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5263: real time    0.5857
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4645.97       4576.22

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.983
     LOOP+:  cpu time   15.3230: real time   17.5246


--------------------------------------- Iteration    468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0593
    SETDIJ:  cpu time    0.0248: real time    0.0448
     EDDAV:  cpu time    3.8012: real time    3.8016
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9259: real time    3.9697

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4239577E+00  (-0.5606452E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5046520 magnetization 

  free energy =  -0.144003144426E+04  energy without entropy=  -0.144004774861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.1910
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6302: real time    3.6306
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.9153

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7375473E-02  (-0.8071647E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.4984082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.0765  2.0765  1.7340  1.5183  1.5183  1.4894  1.2619  1.2619  0.9596  0.9596
  0.9443  0.9443  0.7212  0.7212  0.5701  0.5701  0.6945  0.5203  0.5203  0.5686
  0.5686  0.2350  0.4404  0.4404  0.3348  0.3348  0.5354  0.3461  0.3461  0.4357
  0.4357  0.3542  0.3542  0.4030  0.4030

  free energy =  -0.144003881973E+04  energy without entropy=  -0.144005502680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.1408
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4606: real time    3.4610
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6090: real time    3.6953

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3288875E-03  (-0.4362160E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5002129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.1136  2.1136  1.7459  1.5176  1.5176  1.4917  1.2621  1.2621  1.0375  1.0375
  0.9470  0.9470  0.7305  0.7305  0.5647  0.5647  0.6908  0.6044  0.6044  0.4488
  0.4488  0.2311  0.5282  0.5282  0.3314  0.3314  0.3368  0.3368  0.4893  0.4410
  0.4410  0.4046  0.4046  0.3549  0.3589  0.4095

  free energy =  -0.144003914862E+04  energy without entropy=  -0.144005530556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    468(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0723
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.1870: real time    2.1872
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2611: real time    2.2867

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1166439E-04  (-0.4960561E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5002129 magnetization 

  free energy =  -0.144003916028E+04  energy without entropy=  -0.144005532410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.65126-17115.92532-17180.73743   -62.75449  -471.22687  -163.26461
  Hartree  2488.61812  2624.61466  2529.96150   -52.78135  -372.99032  -149.78548
  E(xc)   -3987.69255 -3986.34209 -3988.51226     3.31332    -1.26871     0.76641
  Local    2495.49558  2182.93980  2346.21507   114.28127   849.81387   314.86091
  n-local -2663.26087 -2663.26087 -2663.26087     0.00000     0.00000     0.00000
  augment  1410.18681  1410.18681  1410.18681     0.00000     0.00000     0.00000
  Kinetic 10482.90512 10481.05451 10488.60833     1.31021    -3.92211    -5.29182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.03054   -42.36398   -33.17032     3.36896     0.40585    -2.71459
  in kB     -29.14638   -30.09360   -23.56281     2.39317     0.28830    -1.92833
  external pressure =      -27.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -8.82 kB
  Total+kin.    -8.201     -13.092      -5.172       6.037       1.348       0.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.03916028 eV

  energy  without entropy=    -1440.05532410  energy(sigma->0) =    -1440.04454822
 
 d Force = 0.4321208E+00[ 0.294E+00, 0.570E+00]  d Energy = 0.4316548E+00 0.466E-03
 d Force = 0.2151947E+01[-0.132E+00, 0.444E+01]  d Ewald  = 0.2151478E+01 0.470E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.039160  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.640473 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5242: real time    0.6143
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4646.53       4573.69

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.984
     LOOP+:  cpu time   15.5508: real time   16.0406


--------------------------------------- Iteration    469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0638
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7147: real time    3.7151
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8691

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3823303E+00  (-0.5503594E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.4910572 magnetization 

  free energy =  -0.144042147887E+04  energy without entropy=  -0.144044943731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0620
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6210: real time    3.6214
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7595: real time    3.7777

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7361189E-02  (-0.8022692E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.4835645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.0768  2.0768  1.8285  1.5675  1.5675  1.4961  1.2262  1.2262  1.0690  1.0690
  0.9546  0.9546  0.8672  0.8672  0.7177  0.7177  0.5474  0.5474  0.4606  0.4606
  0.2250  0.5355  0.5355  0.5914  0.5914  0.3338  0.3338  0.4152  0.4152  0.3754
  0.3754  0.3499  0.3499  0.4579  0.4579  0.4559  0.4125  0.4125

  free energy =  -0.144042884006E+04  energy without entropy=  -0.144045667579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0652: real time    0.3587
    SETDIJ:  cpu time    0.0247: real time    0.0250
     EDDAV:  cpu time    3.3900: real time    3.3903
       DOS:  cpu time    0.0019: real time    0.0035
    CHARGE:  cpu time    0.0585: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5484: real time    3.8455

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2808023E-03  (-0.4365490E-03)
 number of electron     896.0000149 magnetization 
 augmentation part      199.4843442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.1104  2.1104  1.8249  1.5823  1.5823  1.4788  1.3155  1.3155  1.0653  1.0653
  0.9950  0.9950  0.8616  0.8616  0.7307  0.7307  0.5460  0.5460  0.5523  0.5523
  0.4653  0.4653  0.2164  0.5926  0.5926  0.4110  0.4110  0.3383  0.3383  0.5000
  0.5000  0.3417  0.3417  0.4258  0.4258  0.3542  0.3542  0.3615  0.4245

  free energy =  -0.144042912086E+04  energy without entropy=  -0.144045712456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    469(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0775
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1755: real time    2.1757
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2534: real time    2.2807

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1698461E-04  (-0.4715354E-04)
 number of electron     896.0000149 magnetization 
 augmentation part      199.4843442 magnetization 

  free energy =  -0.144042913784E+04  energy without entropy=  -0.144045712239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5540: real time    0.5549
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.82722-17118.27731-17193.85994   -67.34543  -477.07742  -172.33973
  Hartree  2499.57646  2626.83679  2516.15888   -55.43257  -376.83557  -157.26455
  E(xc)   -3987.40598 -3986.02927 -3988.26940     3.01057    -1.53273     0.86579
  Local    2468.67734  2182.06976  2372.29385   121.99614   859.93518   331.75465
  n-local -2662.27283 -2662.27283 -2662.27283     0.00000     0.00000     0.00000
  augment  1410.25801  1410.25801  1410.25801     0.00000     0.00000     0.00000
  Kinetic 10482.06252 10478.95332 10487.37997     0.68790    -4.27304    -5.67609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.56319   -44.09302   -33.94295     2.91662     0.21641    -2.65994
  in kB     -29.52475   -31.32183   -24.11165     2.07185     0.15373    -1.88951
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -9.55 kB
  Total+kin.    -8.620     -14.412      -5.617       5.442       1.003       0.780


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.42913784 eV

  energy  without entropy=    -1440.45712239  energy(sigma->0) =    -1440.43846603
 
 d Force = 0.3902138E+00[ 0.250E+00, 0.530E+00]  d Energy = 0.3899776E+00 0.236E-03
 d Force = 0.6503713E+00[-0.167E+01, 0.297E+01]  d Ewald  = 0.6500083E+00 0.363E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1354


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.429138  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.030450 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5267: real time    0.7153
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4648.64       4570.73

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.3493: real time   16.0101


--------------------------------------- Iteration    470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0584
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7987: real time    3.7991
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9241: real time    3.9473

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3306284E+00  (-0.5767609E-02)
 number of electron     896.0000332 magnetization 
 augmentation part      199.4760222 magnetization 

  free energy =  -0.144075974927E+04  energy without entropy=  -0.144079825124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0657: real time    0.0915
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5972: real time    3.5976
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7564: real time    3.7895

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8592399E-02  (-0.9319115E-02)
 number of electron     896.0000332 magnetization 
 augmentation part      199.4734997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.2456  2.0359  1.7092  1.7092  1.1874  1.1874  1.3004  1.3004  1.2341  1.0744
  1.0744  0.7473  0.7473  0.8102  0.6592  0.6592  0.6235  0.6235  0.5459  0.5459
  0.6005  0.6005  0.4195  0.4195  0.3228  0.3228  0.3615  0.3615  0.4752  0.4752
  0.3567  0.3567  0.3862  0.3862  0.3940  0.3687

  free energy =  -0.144076834167E+04  energy without entropy=  -0.144080686918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7396: real time    2.8274
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4842: real time    3.4849
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    4.3160: real time    6.4011

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3447279E-03  (-0.5354283E-03)
 number of electron     896.0000332 magnetization 
 augmentation part      199.4719230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1963  2.0015  1.7072  1.7072  1.2887  1.2887  1.2578  1.2578  1.2325  1.0951
  1.0951  0.7587  0.7587  0.8393  0.6809  0.6809  0.5903  0.5903  0.7225  0.5974
  0.5974  0.5961  0.4618  0.4618  0.4060  0.4060  0.3204  0.3204  0.3656  0.3656
  0.3922  0.3922  0.3531  0.4216  0.4216  0.3722  0.3890

  free energy =  -0.144076868640E+04  energy without entropy=  -0.144080694606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    470(   4)  ---------------------------------------


    POTLOK:  cpu time    0.4377: real time    0.8912
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2571: real time    2.2579
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.7222: real time    3.1770

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2882402E-04  (-0.6472940E-04)
 number of electron     896.0000332 magnetization 
 augmentation part      199.4719230 magnetization 

  free energy =  -0.144076871523E+04  energy without entropy=  -0.144080713831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5537: real time    0.5541
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0646: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.40811-17119.86782-17206.67256   -71.89896  -482.86114  -181.20302
  Hartree  2511.59335  2629.55255  2503.15736   -58.10970  -380.63800  -164.51273
  E(xc)   -3987.16166 -3985.78929 -3988.05589     2.70200    -1.76388     0.96615
  Local    2440.37917  2180.13650  2397.48733   129.71686   869.94073   348.24864
  n-local -2661.47617 -2661.47617 -2661.47617     0.00000     0.00000     0.00000
  augment  1410.29891  1410.29891  1410.29891     0.00000     0.00000     0.00000
  Kinetic 10481.40616 10477.21540 10486.19784     0.03011    -4.57839    -6.03282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.99984   -45.56141   -34.69466     2.44030     0.09932    -2.53377
  in kB     -29.83493   -32.36492   -24.64564     1.73349     0.07055    -1.79988
  external pressure =      -28.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -10.19 kB
  Total+kin.    -8.976     -15.535      -6.058       4.816       0.727       0.778


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.76871523 eV

  energy  without entropy=    -1440.80713831  energy(sigma->0) =    -1440.78152292
 
 d Force = 0.3396656E+00[ 0.199E+00, 0.481E+00]  d Energy = 0.3395774E+00 0.882E-04
 d Force =-0.1016184E+01[-0.336E+01, 0.133E+01]  d Ewald  =-0.1016459E+01 0.275E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.768715  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.370028 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5279: real time    0.6817
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4649.20       4569.89

    ORTHCH:  cpu time    0.2536: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time   16.6542: real time   19.5716


--------------------------------------- Iteration    471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0587
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.8305: real time    3.8308
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9545: real time    3.9778

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2728048E+00  (-0.6866478E-02)
 number of electron     896.0000455 magnetization 
 augmentation part      199.4662860 magnetization 

  free energy =  -0.144104149116E+04  energy without entropy=  -0.144108744123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0597: real time    0.0760
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6096: real time    3.6100
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7808

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9102233E-02  (-0.9855476E-02)
 number of electron     896.0000455 magnetization 
 augmentation part      199.4616677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.1796  2.1796  1.7193  1.7193  1.3899  1.3899  1.2907  1.2907  1.2437  1.0988
  1.0988  0.8394  0.8394  0.7362  0.7362  0.8222  0.6175  0.6175  0.7204  0.7204
  0.4990  0.4990  0.6049  0.5795  0.4146  0.4146  0.3604  0.3604  0.3219  0.3219
  0.2919  0.4766  0.4186  0.4186  0.3455  0.3821  0.3821  0.4025  0.4025

  free energy =  -0.144105059340E+04  energy without entropy=  -0.144109653004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0842
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3636: real time    3.3639
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4922: real time    3.5415

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3879408E-03  (-0.5147660E-03)
 number of electron     896.0000455 magnetization 
 augmentation part      199.4611497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1639  2.1639  1.6046  1.6046  1.3981  1.3981  1.2973  1.2973  1.3134  0.9107
  0.9107  0.7014  0.7014  0.7804  0.7804  0.5514  0.5514  0.6419  0.6419  0.5121
  0.5121  0.4049  0.4049  0.3010  0.3010  0.4793  0.3709  0.3709  0.3234  0.3234
  0.4232  0.4232  0.3681  0.3681  0.3744

  free energy =  -0.144105098134E+04  energy without entropy=  -0.144109686242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    471(   4)  ---------------------------------------


    POTLOK:  cpu time    0.5395: real time    0.8413
    SETDIJ:  cpu time    0.0283: real time    0.0284
     EDDAV:  cpu time    2.2967: real time    2.2969
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.8664: real time    3.1689

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4170392E-04  (-0.5779232E-04)
 number of electron     896.0000455 magnetization 
 augmentation part      199.4611497 magnetization 

  free energy =  -0.144105102304E+04  energy without entropy=  -0.144109689815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.51037-17120.60541-17219.00803   -76.47213  -488.50569  -189.79538
  Hartree  2524.14750  2632.91777  2490.05685   -61.00653  -384.02086  -171.45613
  E(xc)   -3986.96521 -3985.62779 -3987.87814     2.39433    -1.96558     1.06633
  Local    2411.21907  2176.77413  2422.46943   137.69666   879.28280   364.17411
  n-local -2660.84420 -2660.84420 -2660.84420     0.00000     0.00000     0.00000
  augment  1410.30793  1410.30793  1410.30793     0.00000     0.00000     0.00000
  Kinetic 10480.95940 10475.89793 10485.12477    -0.65302    -4.79635    -6.33889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.31736   -46.81111   -35.40287     1.95931    -0.00568    -2.34996
  in kB     -30.06048   -33.25266   -25.14872     1.39181    -0.00403    -1.66931
  external pressure =      -29.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -10.74 kB
  Total+kin.    -9.254     -16.489      -6.483       4.177       0.481       0.811


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.05102304 eV

  energy  without entropy=    -1441.09689815  energy(sigma->0) =    -1441.06631474
 
 d Force = 0.2826717E+00[ 0.141E+00, 0.424E+00]  d Energy = 0.2823078E+00 0.364E-03
 d Force =-0.2824434E+01[-0.520E+01,-0.450E+00]  d Ewald  =-0.2824647E+01 0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.051023  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.652336 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5544: real time    0.7888
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4647.52       4568.91

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   16.0788: real time   17.5017


--------------------------------------- Iteration    472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0588
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7920: real time    3.7923
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9194: real time    3.9413

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2102411E+00  (-0.5939284E-02)
 number of electron     896.0000428 magnetization 
 augmentation part      199.4566643 magnetization 

  free energy =  -0.144126122246E+04  energy without entropy=  -0.144131104909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.2036
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6111: real time    3.6115
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7896: real time    3.9097

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8904946E-02  (-0.9570257E-02)
 number of electron     896.0000428 magnetization 
 augmentation part      199.4536425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1467  2.1467  1.6499  1.4253  1.4253  1.4189  1.4189  1.4317  1.4317  0.9959
  0.9959  0.7343  0.7343  0.7960  0.7960  0.5627  0.5627  0.6577  0.6577  0.4782
  0.4782  0.5132  0.5132  0.2757  0.2757  0.4330  0.4330  0.3333  0.3333  0.3852
  0.3852  0.4800  0.4800  0.3725  0.3725  0.3814  0.3814

  free energy =  -0.144127012741E+04  energy without entropy=  -0.144131980072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1087: real time    0.2633
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3882: real time    3.3886
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5904: real time    3.7462

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3535262E-03  (-0.5519528E-03)
 number of electron     896.0000428 magnetization 
 augmentation part      199.4542424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1547  2.1547  1.6854  1.4833  1.4833  1.4860  1.4860  1.3785  1.3785  0.9832
  0.9832  0.7235  0.7235  0.7860  0.7860  0.5587  0.5587  0.6696  0.6696  0.5511
  0.5511  0.3091  0.3091  0.4359  0.4359  0.3833  0.3833  0.4989  0.4989  0.3068
  0.3068  0.3577  0.3577  0.3489  0.4688  0.4688  0.4132  0.4132

  free energy =  -0.144127048093E+04  energy without entropy=  -0.144132032171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    472(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0665
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2512: real time    2.2515
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3273: real time    2.3460

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3021881E-04  (-0.6152642E-04)
 number of electron     896.0000428 magnetization 
 augmentation part      199.4542424 magnetization 

  free energy =  -0.144127051115E+04  energy without entropy=  -0.144132018984E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5594: real time    0.5600
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.25345-17120.41075-17230.71352   -81.12661  -493.94359  -198.06433
  Hartree  2536.98223  2637.25870  2477.72990   -64.15311  -387.16558  -177.99761
  E(xc)   -3986.80454 -3985.53220 -3987.73187     2.08920    -2.13774     1.16302
  Local    2381.67487  2171.68376  2446.29392   146.01717   888.08548   379.36702
  n-local -2660.45809 -2660.45809 -2660.45809     0.00000     0.00000     0.00000
  augment  1410.32556  1410.32556  1410.32556     0.00000     0.00000     0.00000
  Kinetic 10480.69727 10475.02532 10484.23529    -1.33684    -4.93101    -6.57702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.46764   -47.73919   -35.95028     1.48981    -0.09244    -2.10891
  in kB     -30.16724   -33.91192   -25.53758     1.05830    -0.06567    -1.49808
  external pressure =      -29.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -11.14 kB
  Total+kin.    -9.418     -17.198      -6.807       3.545       0.271       0.881


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.27051115 eV

  energy  without entropy=    -1441.32018984  energy(sigma->0) =    -1441.28707071
 
 d Force = 0.2202650E+00[ 0.779E-01, 0.363E+00]  d Energy = 0.2194881E+00 0.777E-03
 d Force =-0.4746821E+01[-0.714E+01,-0.235E+01]  d Ewald  =-0.4746945E+01 0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1324


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0467

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.270511  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.871824 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5327: real time    0.6937
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4646.81       4570.73

    ORTHCH:  cpu time    0.2493: real time    0.2494
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5849: real time   16.2257


--------------------------------------- Iteration    473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0588
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7972: real time    3.7977
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9273: real time    3.9497

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1435876E+00  (-0.5672108E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4543888 magnetization 

  free energy =  -0.144141406857E+04  energy without entropy=  -0.144146381437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.3912
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6146: real time    3.6151
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    4.1066

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9019553E-02  (-0.9633920E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4498416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1238  2.1238  1.7961  1.7961  1.3697  1.3697  1.2797  1.1772  1.1772  0.8779
  0.8779  0.8783  0.8783  0.7333  0.7333  0.6022  0.6022  0.5344  0.5344  0.4417
  0.4417  0.2755  0.2755  0.3702  0.3702  0.5089  0.4656  0.4157  0.4157  0.3366
  0.3366  0.4268  0.3661  0.3661  0.3683

  free energy =  -0.144142308812E+04  energy without entropy=  -0.144147272799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0739
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3792: real time    3.3796
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5151: real time    3.5453

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4200617E-03  (-0.5094065E-03)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4501169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.0994  2.0994  1.8999  1.8999  1.3766  1.3766  1.2831  1.1393  1.1393  0.9275
  0.9275  0.9446  0.9446  0.7341  0.7341  0.6297  0.6297  0.4529  0.4529  0.4922
  0.4922  0.5547  0.3785  0.3785  0.2793  0.2793  0.4617  0.4617  0.3323  0.3323
  0.3818  0.3818  0.3675  0.3965  0.3965  0.4138

  free energy =  -0.144142350818E+04  energy without entropy=  -0.144147328050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    473(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.2305
    SETDIJ:  cpu time    0.0247: real time    0.0265
     EDDAV:  cpu time    2.1706: real time    2.1709
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2454: real time    2.4302

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3181210E-04  (-0.5322493E-04)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4501169 magnetization 

  free energy =  -0.144142353999E+04  energy without entropy=  -0.144147329018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0566
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5539: real time    0.5541
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.75955-17119.21496-17241.65058   -85.92588  -499.11678  -205.96407
  Hartree  2549.99346  2642.10894  2466.37106   -67.48336  -389.78040  -184.05959
  E(xc)   -3986.68587 -3985.51445 -3987.62174     1.79159    -2.27688     1.25640
  Local    2351.93567  2165.21188  2468.58011   154.66763   895.98257   393.69123
  n-local -2660.25619 -2660.25619 -2660.25619     0.00000     0.00000     0.00000
  augment  1410.33822  1410.33822  1410.33822     0.00000     0.00000     0.00000
  Kinetic 10480.63069 10474.63537 10483.52118    -2.01336    -4.98363    -6.72447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.43505   -48.32266   -36.34941     1.03661    -0.17512    -1.80050
  in kB     -30.14409   -34.32640   -25.82110     0.73636    -0.12440    -1.27900
  external pressure =      -30.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -11.38 kB
  Total+kin.    -9.456     -17.647      -7.042       2.927       0.091       1.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.42353999 eV

  energy  without entropy=    -1441.47329018  energy(sigma->0) =    -1441.44012339
 
 d Force = 0.1536063E+00[ 0.108E-01, 0.296E+00]  d Energy = 0.1530288E+00 0.577E-03
 d Force =-0.6751836E+01[-0.917E+01,-0.434E+01]  d Ewald  =-0.6751958E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.423540  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.024853 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5258: real time    0.6262
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4643.72       4570.45

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4126: real time   16.1180


--------------------------------------- Iteration    474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7856: real time    3.7861
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9139: real time    3.9412

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7651029E-01  (-0.4010126E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.4526710 magnetization 

  free energy =  -0.144150001847E+04  energy without entropy=  -0.144154627919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0898
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6402: real time    3.6407
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8266

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7685757E-02  (-0.8305659E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.4483981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.1338  2.1338  1.9346  1.9346  1.3799  1.3799  1.2278  1.2278  1.2544  1.0538
  1.0538  0.8853  0.8853  0.6378  0.6378  0.7852  0.7411  0.7411  0.5384  0.5384
  0.4842  0.4842  0.2824  0.2824  0.3815  0.3815  0.2996  0.3324  0.3324  0.4224
  0.4224  0.4785  0.4491  0.4491  0.4023  0.4023  0.4291  0.3740

  free energy =  -0.144150770423E+04  energy without entropy=  -0.144155392562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1638: real time    0.2647
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.3680: real time    3.3684
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6273: real time    3.7291

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3284160E-03  (-0.4179403E-03)
 number of electron     896.0000072 magnetization 
 augmentation part      199.4498793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.1104  2.1104  1.9350  1.9350  1.4383  1.4126  1.4126  1.2390  1.2390  1.0845
  1.0845  0.8885  0.8885  0.6491  0.6491  0.7598  0.7598  0.7738  0.5655  0.5655
  0.4886  0.4886  0.2836  0.2836  0.3849  0.3849  0.4066  0.4066  0.3335  0.3335
  0.3274  0.4245  0.4245  0.4090  0.4090  0.4661  0.4401  0.4401  0.3699

  free energy =  -0.144150803265E+04  energy without entropy=  -0.144155434143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    474(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1572: real time    0.1772
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2095: real time    2.2099
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3938: real time    2.4145

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2657697E-04  (-0.4176557E-04)
 number of electron     896.0000072 magnetization 
 augmentation part      199.4498793 magnetization 

  free energy =  -0.144150805922E+04  energy without entropy=  -0.144155431753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5608: real time    0.5608
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.15677-17116.96193-17251.70061   -90.93156  -503.97721  -213.45283
  Hartree  2563.76725  2648.06528  2455.48763   -70.83919  -392.14158  -189.62105
  E(xc)   -3986.60760 -3985.56763 -3987.55038     1.50137    -2.38561     1.34717
  Local    2321.58066  2156.78336  2489.77445   163.49000   903.21204   407.05664
  n-local -2660.23003 -2660.23003 -2660.23003     0.00000     0.00000     0.00000
  augment  1410.34741  1410.34741  1410.34741     0.00000     0.00000     0.00000
  Kinetic 10480.71038 10474.68803 10483.00047    -2.66348    -4.94918    -6.77177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.22019   -48.50700   -36.50254     0.55716    -0.24155    -1.44184
  in kB     -29.99145   -34.45734   -25.92988     0.39578    -0.17159    -1.02422
  external pressure =      -30.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -11.43 kB
  Total+kin.    -9.368     -17.796      -7.118       2.297      -0.051       1.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.50805922 eV

  energy  without entropy=    -1441.55431753  energy(sigma->0) =    -1441.52347866
 
 d Force = 0.8485001E-01[-0.578E-01, 0.228E+00]  d Energy = 0.8451923E-01 0.331E-03
 d Force =-0.8805438E+01[-0.112E+02,-0.638E+01]  d Ewald  =-0.8805516E+01 0.778E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.508059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.109372 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5259: real time    0.6354
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4639.36       4569.19

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6645: real time   16.0279


--------------------------------------- Iteration    475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0570
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7300: real time    3.7303
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0590: real time    0.0618
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8811

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7785510E-02  (-0.3983301E-02)
 number of electron     895.9999738 magnetization 
 augmentation part      199.4552433 magnetization 

  free energy =  -0.144151581816E+04  energy without entropy=  -0.144155583877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0977: real time    0.1393
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6394: real time    3.6398
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.8327: real time    3.8755

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7998119E-02  (-0.8627146E-02)
 number of electron     895.9999738 magnetization 
 augmentation part      199.4525882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.0529  2.0529  1.8234  1.7759  1.3974  1.3974  1.3186  1.3186  1.0249  1.0249
  0.7537  0.7537  0.7869  0.7869  0.6729  0.6729  0.5118  0.5118  0.5820  0.5820
  0.5014  0.5014  0.3836  0.3836  0.2503  0.3088  0.3088  0.4883  0.4883  0.3171
  0.3171  0.4114  0.4114  0.4085  0.4085  0.3894

  free energy =  -0.144152381628E+04  energy without entropy=  -0.144156378532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0611
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3333: real time    3.3337
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4730: real time    3.4904

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3196855E-03  (-0.4508693E-03)
 number of electron     895.9999738 magnetization 
 augmentation part      199.4526098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  1.9876  1.9384  1.9384  1.7332  1.3909  1.3909  1.4003  1.4003  0.9988  0.9988
  0.8838  0.8838  0.7546  0.7546  0.7069  0.7069  0.6853  0.6853  0.4892  0.4892
  0.4089  0.4089  0.2477  0.2982  0.2982  0.4763  0.4763  0.5052  0.5052  0.3782
  0.3782  0.3156  0.3156  0.4212  0.4212  0.3802  0.3861

  free energy =  -0.144152413596E+04  energy without entropy=  -0.144156422280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    475(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0681: real time    0.4855
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2084: real time    2.2087
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3032: real time    2.7212

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1566577E-04  (-0.5429287E-04)
 number of electron     895.9999738 magnetization 
 augmentation part      199.4526098 magnetization 

  free energy =  -0.144152415163E+04  energy without entropy=  -0.144156426303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0632: real time    0.0639
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.57591-17113.60624-17260.76301   -96.20215  -508.48748  -220.49224
  Hartree  2577.60535  2654.87234  2445.68915   -74.33994  -394.10820  -194.66132
  E(xc)   -3986.57303 -3985.68889 -3987.51926     1.22224    -2.46187     1.43240
  Local    2291.41002  2146.56318  2509.09811   172.67170   909.60120   419.39327
  n-local -2660.38810 -2660.38810 -2660.38810     0.00000     0.00000     0.00000
  augment  1410.34672  1410.34672  1410.34672     0.00000     0.00000     0.00000
  Kinetic 10480.93507 10475.13157 10482.69346    -3.25571    -4.84292    -6.69745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.87135   -48.40089   -36.47440     0.09613    -0.29927    -1.02534
  in kB     -29.74365   -34.38197   -25.90989     0.06829    -0.21259    -0.72836
  external pressure =      -30.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -11.33 kB
  Total+kin.    -9.186     -17.721      -7.080       1.690      -0.157       1.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.52415163 eV

  energy  without entropy=    -1441.56426303  energy(sigma->0) =    -1441.53752210
 
 d Force = 0.1620470E-01[-0.126E+00, 0.158E+00]  d Energy = 0.1609240E-01 0.112E-03
 d Force =-0.1087391E+02[-0.133E+02,-0.844E+01]  d Ewald  =-0.1087398E+02 0.622E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.524152  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.125464 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5360: real time    0.6357
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4637.95       4569.75

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4942: real time   16.7268


--------------------------------------- Iteration    476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0602
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7498: real time    3.7502
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    3.8771: real time    3.9026

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5971757E-01  (-0.4893132E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.4600246 magnetization 

  free energy =  -0.144146441840E+04  energy without entropy=  -0.144149638455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1085
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6563: real time    3.6566
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8601

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8904809E-02  (-0.9502797E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.4584048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.0261  1.9058  1.9058  1.5910  1.5910  1.4283  1.4283  1.4360  1.1439  1.1439
  0.8637  0.8637  0.8931  0.8931  0.6180  0.6180  0.7062  0.7062  0.5452  0.5452
  0.5479  0.5479  0.2719  0.2719  0.4278  0.4278  0.2489  0.3610  0.3610  0.4853
  0.4853  0.4301  0.4301  0.4313  0.4313  0.4029  0.3237  0.3664  0.3438

  free energy =  -0.144147332321E+04  energy without entropy=  -0.144150508859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0651: real time    1.5810
    SETDIJ:  cpu time    0.0252: real time    0.0261
     EDDAV:  cpu time    3.3584: real time    3.3588
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5174: real time    5.0351

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3555876E-03  (-0.4750915E-03)
 number of electron     895.9999472 magnetization 
 augmentation part      199.4575532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1018  1.8741  1.8741  1.6177  1.5270  1.5270  1.2334  1.2334  1.1556  1.1556
  0.9447  0.9447  0.6036  0.6036  0.5210  0.5210  0.6518  0.6518  0.5978  0.5978
  0.4230  0.4230  0.3065  0.3065  0.4355  0.4355  0.2732  0.2916  0.3838  0.3838
  0.3619  0.3619  0.4315  0.4625  0.4625

  free energy =  -0.144147367879E+04  energy without entropy=  -0.144150567614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    476(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7250: real time    0.9453
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3614: real time    2.3617
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.1133: real time    3.3343

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2754648E-04  (-0.6401557E-04)
 number of electron     895.9999472 magnetization 
 augmentation part      199.4575532 magnetization 

  free energy =  -0.144147370634E+04  energy without entropy=  -0.144150556315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.15241-17109.11091-17268.75956  -101.79094  -512.62093  -227.04743
  Hartree  2591.42395  2662.69650  2436.60017   -78.28842  -395.63494  -199.11561
  E(xc)   -3986.59076 -3985.89094 -3987.53783     0.95831    -2.50107     1.51213
  Local    2261.55790  2134.26260  2526.77924   182.62495   915.11462   430.57159
  n-local -2660.65272 -2660.65272 -2660.65272     0.00000     0.00000     0.00000
  augment  1410.30093  1410.30093  1410.30093     0.00000     0.00000     0.00000
  Kinetic 10481.27915 10475.94854 10482.60578    -3.77666    -4.66464    -6.49534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.46544   -48.07749   -36.29548    -0.27277    -0.30696    -0.57466
  in kB     -29.45531   -34.15224   -25.78279    -0.19376    -0.21805    -0.40821
  external pressure =      -29.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -11.13 kB
  Total+kin.    -8.964     -17.475      -6.951       1.163      -0.198       1.619


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.47370634 eV

  energy  without entropy=    -1441.50556315  energy(sigma->0) =    -1441.48432528
 
 d Force =-0.5051256E-01[-0.192E+00, 0.905E-01]  d Energy =-0.5044529E-01-0.673E-04
 d Force =-0.1292224E+02[-0.154E+02,-0.105E+02]  d Ewald  =-0.1292230E+02 0.557E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1652


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.473706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.075019 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5296: real time    0.7032
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4635.14       4572.28

    ORTHCH:  cpu time    0.2601: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   16.2452: real time   18.3842


--------------------------------------- Iteration    477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0687
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.8060: real time    3.8063
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9301: real time    3.9637

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1247767E+00  (-0.6607772E-02)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4633107 magnetization 

  free energy =  -0.144134890206E+04  energy without entropy=  -0.144137138442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0659: real time    0.1194
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6427: real time    3.6430
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8565

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1009107E-01  (-0.1079786E-01)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4612255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.0914  2.0136  1.7560  1.6750  1.5463  1.5463  1.2737  1.2737  1.2366  1.2366
  0.9405  0.9405  0.7691  0.7691  0.6070  0.6070  0.5248  0.5248  0.6139  0.5762
  0.5762  0.4501  0.4501  0.2608  0.3034  0.3034  0.3966  0.3966  0.4841  0.4841
  0.3636  0.3636  0.4306  0.4100  0.4100  0.3341  0.3845

  free energy =  -0.144135899314E+04  energy without entropy=  -0.144138170173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0632: real time    0.0825
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3972: real time    3.3976
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5536: real time    3.5739

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4152859E-03  (-0.5463549E-03)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4619183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.0818  1.9470  1.7561  1.7561  1.5939  1.5939  1.2575  1.2575  1.2819  1.2819
  0.9734  0.9734  0.7910  0.7910  0.6418  0.6418  0.4240  0.4240  0.6058  0.6058
  0.5337  0.5337  0.4286  0.4286  0.2657  0.3155  0.3155  0.4938  0.4938  0.3263
  0.3263  0.3783  0.3783  0.4609  0.4609  0.4369  0.4062  0.4062

  free energy =  -0.144135940842E+04  energy without entropy=  -0.144138223202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    477(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0631: real time    1.7922
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3102: real time    2.3104
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4006: real time    4.1304

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3359241E-04  (-0.5730431E-04)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4619183 magnetization 

  free energy =  -0.144135944202E+04  energy without entropy=  -0.144138223497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5595: real time    0.5599
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.02568-17103.44883-17275.63441  -107.74788  -516.36175  -233.08601
  Hartree  2605.62373  2671.30134  2428.74729   -82.11027  -396.93416  -203.08862
  E(xc)   -3986.65722 -3986.16894 -3987.60802     0.70409    -2.50931     1.58899
  Local    2231.81006  2120.17451  2542.25281   192.70576   919.91962   440.69028
  n-local -2661.01586 -2661.01586 -2661.01586     0.00000     0.00000     0.00000
  augment  1410.22049  1410.22049  1410.22049     0.00000     0.00000     0.00000
  Kinetic 10481.70336 10477.03578 10482.68453    -4.19211    -4.43193    -6.19166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.97261   -47.53299   -35.98466    -0.64041    -0.31753    -0.08701
  in kB     -29.10523   -33.76545   -25.56200    -0.45492    -0.22556    -0.06181
  external pressure =      -29.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -10.83 kB
  Total+kin.    -8.680     -17.055      -6.743       0.652      -0.213       1.906


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.35944202 eV

  energy  without entropy=    -1441.38223497  energy(sigma->0) =    -1441.36703967
 
 d Force =-0.1141147E+00[-0.254E+00, 0.260E-01]  d Energy =-0.1142643E+00 0.150E-03
 d Force =-0.1491402E+02[-0.173E+02,-0.125E+02]  d Ewald  =-0.1491409E+02 0.714E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.359442  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.960755 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5334: real time    0.5952
    FEWALD:  cpu time    0.0078: real time    0.0085

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4634.58       4572.84

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6465: real time   17.6514


--------------------------------------- Iteration    478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8322: real time    3.8325
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0619
    MIXING:  cpu time    0.0025: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.9581: real time    3.9889

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1848454E+00  (-0.7268374E-02)
 number of electron     895.9999462 magnetization 
 augmentation part      199.4708533 magnetization 

  free energy =  -0.144117456300E+04  energy without entropy=  -0.144118820037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1725: real time    2.1319
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6384: real time    3.6388
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    5.8639

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1052180E-01  (-0.1119890E-01)
 number of electron     895.9999462 magnetization 
 augmentation part      199.4704850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1414  2.1414  1.7831  1.7831  1.5173  1.5173  1.3123  1.3123  0.9919  0.9919
  0.8894  0.5080  0.5080  0.7588  0.6549  0.6549  0.6711  0.6711  0.4201  0.4201
  0.5103  0.5103  0.2588  0.5096  0.4544  0.4544  0.3183  0.3183  0.3637  0.3637
  0.4392  0.4392  0.3552  0.3552  0.3718

  free energy =  -0.144118508480E+04  energy without entropy=  -0.144119852554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.2735
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4264: real time    3.4268
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5699: real time    3.7938

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4698043E-03  (-0.5981275E-03)
 number of electron     895.9999462 magnetization 
 augmentation part      199.4694158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.1243  2.0028  2.0028  1.7615  1.5315  1.5315  1.3266  1.3266  1.0202  1.0202
  0.8714  0.6989  0.6989  0.7297  0.7297  0.5006  0.5006  0.6452  0.6452  0.5438
  0.5438  0.4198  0.4198  0.4370  0.4370  0.2590  0.3045  0.3045  0.3373  0.3373
  0.4311  0.4311  0.3779  0.3779  0.4082  0.4082

  free energy =  -0.144118555460E+04  energy without entropy=  -0.144119915724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    478(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2948: real time    2.2952
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3570: real time    2.3928

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4498754E-05  (-0.6351043E-04)
 number of electron     895.9999462 magnetization 
 augmentation part      199.4694158 magnetization 

  free energy =  -0.144118555910E+04  energy without entropy=  -0.144119908171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0646: real time    0.0652
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.33969-17096.60101-17281.35239  -114.11717  -519.70269  -238.57936
  Hartree  2619.34747  2680.47209  2421.97913   -86.21328  -397.77608  -206.40653
  E(xc)   -3986.75798 -3986.49156 -3987.71857     0.46244    -2.48929     1.66176
  Local    2203.09687  2104.49711  2555.56510   203.40857   923.73223   449.52475
  n-local -2661.48328 -2661.48328 -2661.48328     0.00000     0.00000     0.00000
  augment  1410.14958  1410.14958  1410.14958     0.00000     0.00000     0.00000
  Kinetic 10482.28604 10478.39357 10483.03932    -4.48376    -4.15075    -5.82467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.33248   -46.69498   -35.45259    -0.94319    -0.38658     0.37594
  in kB     -28.65051   -33.17017   -25.18404    -0.67000    -0.27461     0.26705
  external pressure =      -29.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -10.36 kB
  Total+kin.    -8.292     -16.409      -6.393       0.204      -0.241       2.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.18555910 eV

  energy  without entropy=    -1441.19908171  energy(sigma->0) =    -1441.19006664
 
 d Force =-0.1735169E+00[-0.312E+00,-0.345E-01]  d Energy =-0.1738829E+00 0.366E-03
 d Force =-0.1681576E+02[-0.192E+02,-0.144E+02]  d Ewald  =-0.1681586E+02 0.990E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1560


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.185559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.786872 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5312: real time    0.8258
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4634.16       4572.00

    ORTHCH:  cpu time    0.2599: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   16.1622: real time   19.2920


--------------------------------------- Iteration    479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1291
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8232: real time    3.8235
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9484: real time    4.0464

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2378970E+00  (-0.6360635E-02)
 number of electron     895.9999639 magnetization 
 augmentation part      199.4825447 magnetization 

  free energy =  -0.144094765759E+04  energy without entropy=  -0.144095274931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0682: real time    0.2993
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6296: real time    3.6299
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7911: real time    4.0191

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9482593E-02  (-0.1009639E-01)
 number of electron     895.9999639 magnetization 
 augmentation part      199.4847019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1293  1.9864  1.9864  1.8975  1.5186  1.5186  1.3417  1.3417  1.1195  1.1195
  0.8785  0.8785  0.8022  0.8022  0.6889  0.6889  0.4891  0.4891  0.6658  0.4335
  0.4335  0.5706  0.5706  0.4472  0.4472  0.2527  0.4445  0.4445  0.3229  0.3229
  0.3745  0.3745  0.3323  0.3323  0.3536  0.4064  0.4064  0.4463

  free energy =  -0.144095714018E+04  energy without entropy=  -0.144096231623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.2771
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3923: real time    3.3926
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5302: real time    3.7642

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3817524E-03  (-0.5154400E-03)
 number of electron     895.9999639 magnetization 
 augmentation part      199.4830724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.1302  1.9838  1.9838  1.9437  1.4717  1.4717  1.3405  1.3405  1.1756  1.1756
  0.7752  0.7752  0.9408  0.8151  0.8151  0.7071  0.7071  0.5017  0.5017  0.6826
  0.4285  0.4285  0.5699  0.2525  0.5317  0.4672  0.4672  0.3240  0.3240  0.4122
  0.4122  0.3298  0.3298  0.3646  0.3646  0.4078  0.4078  0.4204  0.4204

  free energy =  -0.144095752193E+04  energy without entropy=  -0.144096271043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    479(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.3908
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2715: real time    2.2718
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3443: real time    2.6909

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3471487E-04  (-0.5436331E-04)
 number of electron     895.9999639 magnetization 
 augmentation part      199.4830724 magnetization 

  free energy =  -0.144095755665E+04  energy without entropy=  -0.144096272942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.24408-17088.55689-17285.89880  -120.93676  -522.64322  -243.50167
  Hartree  2633.07699  2690.62757  2416.16487   -90.46690  -398.26240  -209.21081
  E(xc)   -3986.87900 -3986.84759 -3987.85364     0.23277    -2.44159     1.73048
  Local    2175.17164  2086.91687  2566.97851   214.59440   926.67809   457.21042
  n-local -2662.07294 -2662.07294 -2662.07294     0.00000     0.00000     0.00000
  augment  1410.12036  1410.12036  1410.12036     0.00000     0.00000     0.00000
  Kinetic 10483.03316 10479.96097 10483.65232    -4.65616    -3.85132    -5.42962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.42536   -45.48312   -34.54080    -1.23264    -0.52045     0.79879
  in kB     -28.00612   -32.30931   -24.53634    -0.87562    -0.36970     0.56743
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -9.66 kB
  Total+kin.    -7.713     -15.480      -5.787      -0.216      -0.290       2.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.95755665 eV

  energy  without entropy=    -1440.96272942  energy(sigma->0) =    -1440.95928090
 
 d Force =-0.2277848E+00[-0.366E+00,-0.898E-01]  d Energy =-0.2280025E+00 0.218E-03
 d Force =-0.1859308E+02[-0.210E+02,-0.162E+02]  d Ewald  =-0.1859321E+02 0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.957557  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.558869 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5335: real time    0.6582
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4635.00       4569.47

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.5748: real time   16.6802


--------------------------------------- Iteration    480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0559
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8148: real time    3.8151
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9404: real time    3.9607

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2862095E+00  (-0.6789841E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.5010108 magnetization 

  free energy =  -0.144067131242E+04  energy without entropy=  -0.144066979182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.4666
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6405: real time    3.6408
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8157: real time    4.2003

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9520733E-02  (-0.1016631E-01)
 number of electron     895.9999812 magnetization 
 augmentation part      199.4969295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.0637  2.0637  1.9265  1.9265  1.6771  1.3075  1.3075  1.1650  1.1650  0.7626
  0.7626  0.9787  0.8101  0.8101  0.6976  0.6976  0.4519  0.4519  0.6481  0.4908
  0.4908  0.2405  0.4462  0.4462  0.2926  0.2926  0.4983  0.4983  0.3032  0.4143
  0.4143  0.3544  0.3544  0.3843  0.4263  0.4167

  free energy =  -0.144068083315E+04  energy without entropy=  -0.144067936019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0761
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3547: real time    3.3550
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4945: real time    3.5250

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4015298E-03  (-0.5167924E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.4982837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.0566  2.0566  1.9906  1.9906  1.6723  1.2960  1.2960  0.8031  0.8031  1.1407
  1.1407  1.1304  1.0090  0.5121  0.5121  0.7229  0.6960  0.6960  0.6160  0.6160
  0.2320  0.4183  0.4183  0.4419  0.4419  0.5165  0.5165  0.3061  0.3061  0.4192
  0.4192  0.3141  0.3447  0.3693  0.3693  0.4379  0.4138

  free energy =  -0.144068123468E+04  energy without entropy=  -0.144067975334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    480(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.0760
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.3548: real time    2.3551
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4370: real time    2.4579

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2465826E-04  (-0.5751250E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.4982837 magnetization 

  free energy =  -0.144068125934E+04  energy without entropy=  -0.144067989067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.88840-17079.31670-17289.27960  -128.23942  -525.18670  -247.83423
  Hartree  2646.43706  2701.49096  2411.40279   -94.87062  -398.56816  -211.50713
  E(xc)   -3987.03537 -3987.24989 -3988.02924     0.01266    -2.36916     1.80391
  Local    2148.42479  2067.60616  2576.20836   226.31688   928.93959   463.80132
  n-local -2662.76048 -2662.76048 -2662.76048     0.00000     0.00000     0.00000
  augment  1410.07592  1410.07592  1410.07592     0.00000     0.00000     0.00000
  Kinetic 10483.95085 10481.66816 10484.51805    -4.70819    -3.54959    -5.10286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.42711   -44.11734   -33.49569    -1.48869    -0.73402     1.16100
  in kB     -27.29701   -31.33912   -23.79394    -1.05750    -0.52142     0.82473
  external pressure =      -27.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -8.86 kB
  Total+kin.    -7.070     -14.425      -5.099      -0.592      -0.372       2.704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.68125934 eV

  energy  without entropy=    -1440.67989067  energy(sigma->0) =    -1440.68080312
 
 d Force =-0.2761918E+00[-0.413E+00,-0.140E+00]  d Energy =-0.2762973E+00 0.105E-03
 d Force =-0.2021477E+02[-0.226E+02,-0.178E+02]  d Ewald  =-0.2021494E+02 0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.681259  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.282572 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5239: real time    0.6147
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4633.88       4564.55

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.6172: real time   16.2394


--------------------------------------- Iteration    481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0861
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7889: real time    3.7892
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9139: real time    3.9640

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3274023E+00  (-0.6045705E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.5131639 magnetization 

  free energy =  -0.144035383240E+04  energy without entropy=  -0.144034823370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0618
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6202: real time    3.6205
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0085: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7576: real time    3.7775

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8509698E-02  (-0.9273873E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.5096028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.0581  2.0581  2.0385  2.0385  1.6553  1.3259  1.3259  1.1563  1.1563  0.8759
  0.8759  1.1127  1.1127  0.9516  0.7716  0.7716  0.7416  0.7416  0.5249  0.5249
  0.6499  0.3915  0.3915  0.4717  0.4717  0.2505  0.4325  0.4325  0.3109  0.3109
  0.4165  0.4165  0.3121  0.3387  0.3757  0.3757  0.4530  0.4254  0.3905

  free energy =  -0.144036234210E+04  energy without entropy=  -0.144035670146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.1082
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3384: real time    3.3388
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4976: real time    3.5415

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3500529E-03  (-0.4934084E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.5116309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.2109  2.0323  1.9788  1.9788  1.7510  1.4238  1.4238  1.0282  1.0282  0.9152
  0.9152  0.9393  0.9393  0.7358  0.7358  0.5325  0.5325  0.6075  0.6075  0.4235
  0.4235  0.3217  0.3217  0.3924  0.3924  0.2730  0.3031  0.3031  0.4553  0.4553
  0.4777  0.4777  0.4042  0.3845  0.3845

  free energy =  -0.144036269215E+04  energy without entropy=  -0.144035696743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    481(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1952
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3984: real time    2.3987
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5163: real time    2.6258

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2786750E-05  (-0.7867269E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.5116309 magnetization 

  free energy =  -0.144036269494E+04  energy without entropy=  -0.144035681414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.42472-17068.88894-17291.51829  -136.05268  -527.33761  -251.56484
  Hartree  2659.32540  2712.82672  2408.27944   -99.38541  -398.77333  -213.10433
  E(xc)   -3987.23926 -3987.70525 -3988.25315    -0.18230    -2.26043     1.88073
  Local    2123.05104  2046.81057  2582.70494   238.68081   930.70250   469.12460
  n-local -2663.57113 -2663.57113 -2663.57113     0.00000     0.00000     0.00000
  augment  1409.98252  1409.98252  1409.98252     0.00000     0.00000     0.00000
  Kinetic 10485.05374 10483.43106 10485.56113    -4.67713    -3.27467    -4.88195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.45389   -42.74592   -32.44601    -1.61670    -0.94354     1.45420
  in kB     -26.60567   -30.36491   -23.04829    -1.14844    -0.67025     1.03300
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.07 kB
  Total+kin.    -6.446     -13.350      -4.418      -0.856      -0.430       2.913


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.36269494 eV

  energy  without entropy=    -1440.35681414  energy(sigma->0) =    -1440.36073467
 
 d Force =-0.3184957E+00[-0.454E+00,-0.183E+00]  d Energy =-0.3185644E+00 0.687E-04
 d Force =-0.2165205E+02[-0.240E+02,-0.193E+02]  d Ewald  =-0.2165226E+02 0.210E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1226


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.362695  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.964008 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5217: real time    0.5817
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4627.83       4563.70

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.6266: real time   16.0303


--------------------------------------- Iteration    482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0954
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8041: real time    3.8044
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9311: real time    3.9902

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3627623E+00  (-0.5463098E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.5259723 magnetization 

  free energy =  -0.143999992988E+04  energy without entropy=  -0.143999202729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0878
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6211: real time    3.6215
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0605
    MIXING:  cpu time    0.0075: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7679: real time    3.8137

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7319233E-02  (-0.8108147E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.5258043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8213
  2.2305  2.1756  1.9906  1.9906  1.6580  1.5026  1.5026  1.1547  1.1547  0.9587
  0.9587  0.9479  0.9479  0.7605  0.7267  0.7267  0.5294  0.5294  0.5975  0.5975
  0.3993  0.3993  0.5593  0.3353  0.3353  0.2688  0.4913  0.4913  0.4035  0.4035
  0.4194  0.4194  0.3065  0.3065  0.4569  0.3577  0.3942

  free energy =  -0.144000724912E+04  energy without entropy=  -0.143999911457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0950
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.5228: real time    3.5232
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6593: real time    3.7052

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2352790E-03  (-0.5203605E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.5268511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.2646  2.1077  1.9944  1.9944  1.6663  1.5216  1.5216  1.2439  1.2439  0.9709
  0.9709  0.9999  0.9035  0.7951  0.7284  0.7284  0.5272  0.5272  0.5751  0.5751
  0.3932  0.3932  0.2641  0.3231  0.3231  0.4255  0.4255  0.3121  0.3121  0.5215
  0.5215  0.5324  0.4279  0.4279  0.3632  0.3927  0.4310  0.4524

  free energy =  -0.144000748439E+04  energy without entropy=  -0.143999966749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    482(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.5129
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2747: real time    2.2750
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3446: real time    2.8154

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3722067E-05  (-0.6046850E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.5268511 magnetization 

  free energy =  -0.144000748812E+04  energy without entropy=  -0.143999944551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5544: real time    0.5548
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.00405-17057.29149-17292.65406  -144.39751  -529.10045  -254.68852
  Hartree  2671.66896  2725.33102  2405.66065  -104.16680  -398.66915  -214.39777
  E(xc)   -3987.49078 -3988.19723 -3988.52824    -0.35708    -2.13305     1.95625
  Local    2099.24085  2023.80859  2587.53850   251.80467   931.59131   473.54134
  n-local -2664.45496 -2664.45496 -2664.45496     0.00000     0.00000     0.00000
  augment  1409.84372  1409.84372  1409.84372     0.00000     0.00000     0.00000
  Kinetic 10486.38858 10485.15595 10486.86148    -4.57521    -3.02084    -4.76986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.43914   -41.43588   -31.36438    -1.69193    -1.33217     1.64146
  in kB     -25.88485   -29.43431   -22.27994    -1.20188    -0.94632     1.16602
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -7.27 kB
  Total+kin.    -5.794     -12.304      -3.724      -1.061      -0.597       3.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.00748812 eV

  energy  without entropy=    -1439.99944551  energy(sigma->0) =    -1440.00480725
 
 d Force =-0.3553221E+00[-0.491E+00,-0.220E+00]  d Energy =-0.3552068E+00-0.115E-03
 d Force =-0.2288234E+02[-0.252E+02,-0.206E+02]  d Ewald  =-0.2288254E+02 0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.007488  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.608801 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5317: real time    0.5913
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4627.55       4567.50

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.8473: real time   16.8061


--------------------------------------- Iteration    483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7871: real time    3.7874
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9142: real time    3.9492

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3936158E+00  (-0.4835973E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.5425432 magnetization 

  free energy =  -0.143961386857E+04  energy without entropy=  -0.143960379955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1385: real time    0.1957
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6658: real time    3.6661
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.8981: real time    3.9578

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6857603E-02  (-0.7611013E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.5435661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  2.2465  2.1855  1.8686  1.8686  1.5688  1.5688  1.5282  1.1096  1.1096  0.7552
  0.7552  0.9098  0.9098  0.8403  0.8403  0.6958  0.5159  0.5159  0.5530  0.5530
  0.4403  0.4403  0.5573  0.2254  0.3183  0.3183  0.4386  0.4386  0.4880  0.3174
  0.3174  0.3286  0.4016  0.4016  0.3959

  free energy =  -0.143962072617E+04  energy without entropy=  -0.143961097495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.1050
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3900: real time    3.3905
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5490: real time    3.5895

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2511266E-03  (-0.4531557E-03)
 number of electron     895.9999958 magnetization 
 augmentation part      199.5438679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8194
  2.2278  2.1829  1.8274  1.8274  1.6720  1.5610  1.5610  1.1318  1.1318  0.8029
  0.8029  0.9059  0.9059  0.8753  0.8753  0.6576  0.6576  0.6674  0.5175  0.5175
  0.4467  0.4467  0.4657  0.4657  0.3094  0.3094  0.2364  0.4888  0.3959  0.3959
  0.3110  0.3110  0.4293  0.4293  0.3735  0.3735

  free energy =  -0.143962097730E+04  energy without entropy=  -0.143961137464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    483(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0659
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1747: real time    2.1750
       DOS:  cpu time    0.0020: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.2502: real time    2.2696

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3902598E-05  (-0.5409008E-04)
 number of electron     895.9999958 magnetization 
 augmentation part      199.5438679 magnetization 

  free energy =  -0.143962098120E+04  energy without entropy=  -0.143961147978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5587: real time    0.5591
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.77184-17044.55080-17292.73912  -153.28873  -530.47721  -257.21169
  Hartree  2683.22423  2737.94053  2404.62844  -109.01489  -398.45245  -215.22441
  E(xc)   -3987.76234 -3988.70325 -3988.82138    -0.51585    -1.98203     2.02934
  Local    2077.47757  1999.86042  2589.83610   265.47753   931.90920   476.94073
  n-local -2665.47431 -2665.47431 -2665.47431     0.00000     0.00000     0.00000
  augment  1409.73134  1409.73134  1409.73134     0.00000     0.00000     0.00000
  Kinetic 10488.01687 10486.91139 10488.37352    -4.40241    -2.81081    -4.76442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.18996   -39.91615   -30.09688    -1.74434    -1.81330     1.76955
  in kB     -24.99747   -28.35477   -21.37956    -1.23911    -1.28809     1.25701
  external pressure =      -24.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -6.33 kB
  Total+kin.    -4.979     -11.095      -2.903      -1.227      -0.816       3.172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.62098120 eV

  energy  without entropy=    -1439.61147978  energy(sigma->0) =    -1439.61781406
 
 d Force =-0.3865927E+00[-0.521E+00,-0.252E+00]  d Energy =-0.3865069E+00-0.858E-04
 d Force =-0.2388723E+02[-0.262E+02,-0.216E+02]  d Ewald  =-0.2388744E+02 0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.620981  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.222294 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5299: real time    0.5929
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4626.28       4572.14

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.5916: real time   15.8817


--------------------------------------- Iteration    484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0754
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7701: real time    3.7791
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8959: real time    3.9453

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4208730E+00  (-0.5132650E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.5642191 magnetization 

  free energy =  -0.143920010430E+04  energy without entropy=  -0.143918927206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6362: real time    3.6365
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.7963

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7687588E-02  (-0.8326334E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.5612708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  2.2401  2.1791  1.7920  1.7920  1.6882  1.5841  1.5841  1.2716  1.2716  1.0020
  1.0020  0.8962  0.8962  0.8674  0.8674  0.6835  0.6835  0.7060  0.4988  0.4988
  0.4562  0.4562  0.5476  0.5476  0.2352  0.3221  0.3221  0.4266  0.4266  0.4662
  0.4662  0.2866  0.3317  0.3317  0.4310  0.4310  0.3562  0.3789

  free energy =  -0.143920779189E+04  energy without entropy=  -0.143919649231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1104
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4422: real time    3.4425
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6278: real time    3.6483

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3316055E-03  (-0.4897669E-03)
 number of electron     896.0000101 magnetization 
 augmentation part      199.5624245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  2.2156  2.2156  1.8984  1.8984  1.8460  1.5923  1.3698  1.2889  1.2889  1.0644
  1.0644  0.9034  0.9034  0.8595  0.8595  0.7050  0.7050  0.6469  0.6469  0.5196
  0.5196  0.6331  0.4498  0.4498  0.4526  0.4526  0.2398  0.3232  0.3232  0.4113
  0.4113  0.4736  0.4736  0.3106  0.3106  0.3451  0.3451  0.3741  0.3961

  free energy =  -0.143920812349E+04  energy without entropy=  -0.143919674021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    484(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1761
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2438: real time    2.2440
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3516: real time    2.4479

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2497975E-04  (-0.5494825E-04)
 number of electron     896.0000101 magnetization 
 augmentation part      199.5624245 magnetization 

  free energy =  -0.143920814847E+04  energy without entropy=  -0.143919674887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.86815-17030.70745-17291.83637  -162.73405  -531.46519  -259.15254
  Hartree  2694.40792  2751.35654  2404.12922  -114.06903  -398.07764  -215.84359
  E(xc)   -3988.05624 -3989.22289 -3989.13648    -0.65553    -1.80719     2.09370
  Local    2057.35229  1974.19326  2590.62917   279.84124   931.64842   479.60616
  n-local -2666.58142 -2666.58142 -2666.58142     0.00000     0.00000     0.00000
  augment  1409.62285  1409.62285  1409.62285     0.00000     0.00000     0.00000
  Kinetic 10489.90565 10488.62459 10490.07667    -4.17783    -2.64481    -4.82968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.84857   -38.34600   -28.72783    -1.79520    -2.34640     1.87405
  in kB     -24.04461   -27.23939   -20.40705    -1.27524    -1.66679     1.33124
  external pressure =      -23.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.32 kB
  Total+kin.    -4.104      -9.839      -2.014      -1.368      -1.061       3.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.20814847 eV

  energy  without entropy=    -1439.19674887  energy(sigma->0) =    -1439.20434860
 
 d Force =-0.4127950E+00[-0.548E+00,-0.278E+00]  d Energy =-0.4128327E+00 0.377E-04
 d Force =-0.2465008E+02[-0.269E+02,-0.224E+02]  d Ewald  =-0.2465024E+02 0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.208148  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.809461 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5303: real time    0.5890
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4624.45       4572.84

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.6068: real time   15.9145


--------------------------------------- Iteration    485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0594
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7242: real time    3.7246
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.8738

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4431931E+00  (-0.5411837E-02)
 number of electron     896.0000190 magnetization 
 augmentation part      199.5828591 magnetization 

  free energy =  -0.143876493043E+04  energy without entropy=  -0.143874952601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0732
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7745: real time    3.8147

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7951110E-02  (-0.8593131E-02)
 number of electron     896.0000190 magnetization 
 augmentation part      199.5825267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8306
  2.3013  2.1729  1.9830  1.9005  1.9005  1.3029  1.3029  1.2691  1.1720  1.1720
  0.9220  0.9220  0.8391  0.8391  0.6295  0.6295  0.7259  0.5938  0.5938  0.4362
  0.4362  0.4835  0.4835  0.2598  0.2598  0.5009  0.3119  0.3119  0.4221  0.4221
  0.4001  0.4001  0.4491  0.3667  0.3934  0.3934

  free energy =  -0.143877288154E+04  energy without entropy=  -0.143875788961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0743: real time    0.2935
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4600: real time    3.4604
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6268: real time    3.8470

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3164954E-03  (-0.4839049E-03)
 number of electron     896.0000190 magnetization 
 augmentation part      199.5821580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8282
  2.3011  2.1758  1.9388  1.9388  1.8760  1.4234  1.4234  1.4230  1.1088  1.1088
  0.9436  0.9436  0.7450  0.7450  0.7784  0.7784  0.6262  0.6262  0.6120  0.5151
  0.5151  0.3917  0.3917  0.4530  0.4530  0.2521  0.2521  0.4097  0.4097  0.4228
  0.4228  0.3281  0.3281  0.3353  0.4493  0.4219  0.3770

  free energy =  -0.143877319804E+04  energy without entropy=  -0.143875802544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    485(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1207: real time    0.3769
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2744: real time    2.2746
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4225: real time    2.6792

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2219691E-04  (-0.5341987E-04)
 number of electron     896.0000190 magnetization 
 augmentation part      199.5821580 magnetization 

  free energy =  -0.143877322023E+04  energy without entropy=  -0.143875818786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5635: real time    0.5639
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17046.41972-17015.81247-17290.01838  -172.73324  -532.05533  -260.54142
  Hartree  2704.47751  2765.08078  2404.78739  -119.34647  -397.41847  -215.97709
  E(xc)   -3988.37709 -3989.75962 -3989.47756    -0.76937    -1.61698     2.14759
  Local    2039.82002  1947.33912  2589.34691   294.96226   930.59922   481.25886
  n-local -2667.78277 -2667.78277 -2667.78277     0.00000     0.00000     0.00000
  augment  1409.51260  1409.51260  1409.51260     0.00000     0.00000     0.00000
  Kinetic 10492.02637 10490.28065 10491.90190    -3.95820    -2.50104    -4.93187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.37456   -36.77318   -27.36139    -1.84502    -2.99261     1.95607
  in kB     -22.99754   -26.12213   -19.43639    -1.31063    -2.12582     1.38951
  external pressure =      -22.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -4.28 kB
  Total+kin.    -3.142      -8.569      -1.126      -1.484      -1.381       3.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.77322023 eV

  energy  without entropy=    -1438.75818786  energy(sigma->0) =    -1438.76820944
 
 d Force =-0.4349805E+00[-0.570E+00,-0.300E+00]  d Energy =-0.4349282E+00-0.523E-04
 d Force =-0.2516116E+02[-0.274E+02,-0.230E+02]  d Ewald  =-0.2516127E+02 0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.773220  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.374533 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5345: real time    0.5937
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4624.88       4575.23

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.6269: real time   16.2972


--------------------------------------- Iteration    486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0595
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7288: real time    3.7291
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8551: real time    3.8788

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4603717E+00  (-0.4545662E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      199.6030534 magnetization 

  free energy =  -0.143831282637E+04  energy without entropy=  -0.143829155581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6182: real time    3.6186
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7577: real time    3.7808

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7100788E-02  (-0.7671683E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      199.6026979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8224
  2.3224  2.1611  1.9591  1.9591  1.8981  1.5580  1.3924  1.3924  1.0738  1.0738
  0.9515  0.9515  0.8237  0.8237  0.8579  0.8579  0.5629  0.5629  0.6372  0.6198
  0.6198  0.4322  0.4322  0.5082  0.5082  0.2306  0.4026  0.4026  0.4193  0.4193
  0.2826  0.3372  0.3372  0.3263  0.3263  0.4368  0.4187  0.4187  0.3742

  free energy =  -0.143831992715E+04  energy without entropy=  -0.143829880253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0848
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3519: real time    3.3522
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4904: real time    3.5310

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2154458E-03  (-0.4111432E-03)
 number of electron     896.0000128 magnetization 
 augmentation part      199.6024933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  2.1630  2.1630  1.9523  1.8258  1.8258  1.3887  1.3887  1.1305  1.1305  0.9934
  0.9934  0.9017  0.9017  0.7434  0.7434  0.7074  0.4685  0.4685  0.4963  0.4963
  0.2621  0.2621  0.4156  0.4156  0.5594  0.3275  0.3275  0.3555  0.3555  0.4368
  0.4368  0.4506  0.4506  0.4306  0.4306

  free energy =  -0.143832014260E+04  energy without entropy=  -0.143829899111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    486(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    1.7318
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1767: real time    2.1770
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2486: real time    3.9367

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1967620E-04  (-0.4696400E-04)
 number of electron     896.0000128 magnetization 
 augmentation part      199.6024933 magnetization 

  free energy =  -0.143832016228E+04  energy without entropy=  -0.143829902929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5546: real time    0.5549
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17039.53449-16999.93273-17287.36609  -183.27532  -532.23101  -261.42044
  Hartree  2713.20534  2778.99270  2406.98267  -124.69692  -396.92737  -216.12770
  E(xc)   -3988.72026 -3990.31376 -3989.84421    -0.85913    -1.41200     2.18154
  Local    2025.16195  1919.42188  2585.64193   310.66811   929.25549   482.45628
  n-local -2669.02543 -2669.02543 -2669.02543     0.00000     0.00000     0.00000
  augment  1409.37763  1409.37763  1409.37763     0.00000     0.00000     0.00000
  Kinetic 10494.35178 10491.89490 10493.82692    -3.75387    -2.36706    -5.01916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.81497   -35.21630   -26.03806    -1.91713    -3.68196     2.07053
  in kB     -21.88967   -25.01618   -18.49635    -1.36185    -2.61551     1.47082
  external pressure =      -21.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -3.23 kB
  Total+kin.    -2.129      -7.303      -0.266      -1.592      -1.728       3.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.32016228 eV

  energy  without entropy=    -1438.29902929  energy(sigma->0) =    -1438.31311795
 
 d Force =-0.4531516E+00[-0.588E+00,-0.318E+00]  d Energy =-0.4530580E+00-0.937E-04
 d Force =-0.2541767E+02[-0.276E+02,-0.233E+02]  d Ewald  =-0.2541767E+02 0.354E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.320162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.921475 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5395: real time    0.6769
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4621.22       4574.11

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3329: real time   17.3272


--------------------------------------- Iteration    487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0620
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7097: real time    3.7100
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8406: real time    3.8632

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4759107E+00  (-0.5164214E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6223634 magnetization 

  free energy =  -0.143784423190E+04  energy without entropy=  -0.143781463903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0635
    SETDIJ:  cpu time    0.0238: real time    0.0240
     EDDAV:  cpu time    3.6404: real time    3.6408
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.7977

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8107433E-02  (-0.8691501E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6210805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8230
  2.2341  2.1794  1.9140  1.9140  1.7142  1.4988  1.4988  1.1017  1.1017  1.0351
  1.0351  0.8672  0.8672  0.8002  0.8002  0.6680  0.6680  0.6994  0.4538  0.4538
  0.5048  0.5048  0.5759  0.2392  0.4468  0.4468  0.4880  0.3829  0.3829  0.3005
  0.3298  0.3298  0.3819  0.3819  0.4142  0.4142  0.4223

  free energy =  -0.143785233933E+04  energy without entropy=  -0.143782252427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1043
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.3724: real time    3.3728
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5516: real time    3.5724

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3315995E-03  (-0.4587701E-03)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6210281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.2611  2.1719  1.9029  1.9029  1.7269  1.4363  1.3539  1.3539  1.0938  1.0938
  0.8688  0.8688  0.8915  0.8915  0.7386  0.7386  0.7724  0.6920  0.4522  0.4522
  0.5045  0.5045  0.2370  0.5143  0.5143  0.3954  0.3954  0.3040  0.3460  0.3460
  0.3285  0.3285  0.4967  0.4505  0.4505  0.4130  0.4130  0.3709

  free energy =  -0.143785267093E+04  energy without entropy=  -0.143782316981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    487(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3285: real time    0.8730
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.2171: real time    2.2173
       DOS:  cpu time    0.0019: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.5739: real time    3.1224

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2245963E-04  (-0.4604859E-04)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6210281 magnetization 

  free energy =  -0.143785269339E+04  energy without entropy=  -0.143782308060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5630: real time    0.5631
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17034.29655-16983.14583-17283.96681  -194.33802  -531.96935  -261.84270
  Hartree  2721.10376  2793.37400  2409.34515  -130.07712  -396.33988  -215.82556
  E(xc)   -3989.08068 -3990.88038 -3990.23383    -0.92674    -1.19238     2.19112
  Local    2012.86134  1890.14541  2580.94832   326.87597   927.36614   482.74656
  n-local -2670.32490 -2670.32490 -2670.32490     0.00000     0.00000     0.00000
  augment  1409.23488  1409.23488  1409.23488     0.00000     0.00000     0.00000
  Kinetic 10496.84127 10493.47231 10495.84993    -3.57382    -2.23649    -5.07391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.29236   -33.75599   -24.77876    -2.03972    -4.37196     2.19550
  in kB     -20.80807   -23.97884   -17.60179    -1.44894    -3.10566     1.55959
  external pressure =      -20.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -2.23 kB
  Total+kin.    -1.152      -6.097       0.555      -1.710      -2.078       3.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.85269339 eV

  energy  without entropy=    -1437.82308060  energy(sigma->0) =    -1437.84282246
 
 d Force =-0.4673729E+00[-0.603E+00,-0.332E+00]  d Energy =-0.4674689E+00 0.960E-04
 d Force =-0.2542414E+02[-0.276E+02,-0.233E+02]  d Ewald  =-0.2542404E+02-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1484


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.852693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.454006 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5339: real time    0.6543
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4624.88       4578.19

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7784: real time   17.1979


--------------------------------------- Iteration    488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0653
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7795: real time    3.7799
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9063: real time    3.9351

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4873758E+00  (-0.6175666E-02)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6417471 magnetization 

  free energy =  -0.143736529509E+04  energy without entropy=  -0.143732487419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   2)  ---------------------------------------


    POTLOK:  cpu time    1.0078: real time    2.2158
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6200: real time    3.6203
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    4.7217: real time    5.9308

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8665343E-02  (-0.9250512E-02)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6431478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8229
  2.2046  2.0707  1.9657  1.8211  1.7463  1.3184  1.3184  1.1781  1.1781  0.9274
  0.9274  0.7785  0.7785  0.8846  0.6595  0.6595  0.6652  0.6652  0.4874  0.4874
  0.5594  0.2374  0.5320  0.4688  0.4688  0.4229  0.4229  0.3775  0.3775  0.2998
  0.2998  0.4229  0.4229  0.3839  0.3839

  free energy =  -0.143737396044E+04  energy without entropy=  -0.143733360616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1275: real time    0.9097
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3781: real time    3.3784
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5984: real time    4.3816

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3769360E-03  (-0.4975371E-03)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6416495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.2304  2.0693  1.9551  1.8181  1.7343  1.2529  1.2529  1.2364  1.2364  0.9822
  0.9822  0.7740  0.7740  0.8983  0.6638  0.6638  0.4844  0.4844  0.6574  0.6574
  0.2464  0.4896  0.4896  0.3654  0.3654  0.3073  0.3073  0.4174  0.4174  0.5506
  0.4911  0.4911  0.4291  0.4291  0.4178  0.3703

  free energy =  -0.143737433737E+04  energy without entropy=  -0.143733391351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    488(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0761
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2164: real time    2.2167
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.2951: real time    2.3212

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2488517E-04  (-0.5150318E-04)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6416495 magnetization 

  free energy =  -0.143737436226E+04  energy without entropy=  -0.143733403683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5588: real time    0.5592
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0646: real time    0.0658
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.76269-16965.54550-17279.91298  -205.88378  -531.23978  -261.86803
  Hartree  2727.69070  2807.86978  2412.81353  -135.64560  -395.56942  -215.67251
  E(xc)   -3989.44084 -3991.44678 -3990.63257    -0.97484    -0.96427     2.17208
  Local    2003.61110  1860.06715  2574.50722   343.64817   924.81120   482.85127
  n-local -2671.63296 -2671.63296 -2671.63296     0.00000     0.00000     0.00000
  augment  1409.11404  1409.11404  1409.11404     0.00000     0.00000     0.00000
  Kinetic 10499.47444 10495.01692 10497.94610    -3.42259    -2.10333    -5.08114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.57768   -32.18883   -23.42910    -2.27864    -5.06559     2.40167
  in kB     -19.59003   -22.86560   -16.64305    -1.61865    -3.59839     1.70605
  external pressure =      -19.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -1.14 kB
  Total+kin.    -0.053      -4.809       1.450      -1.887      -2.435       3.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.37436226 eV

  energy  without entropy=    -1437.33403683  energy(sigma->0) =    -1437.36092045
 
 d Force =-0.4782041E+00[-0.614E+00,-0.342E+00]  d Energy =-0.4783311E+00 0.127E-03
 d Force =-0.2518822E+02[-0.273E+02,-0.231E+02]  d Ewald  =-0.2518797E+02-0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0061
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.374362  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.975675 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5324: real time    0.7570
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4628.67       4581.56

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   16.5020: real time   18.8751


--------------------------------------- Iteration    489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0646
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7227: real time    3.7231
       DOS:  cpu time    0.0020: real time    0.0368
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.9125

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4933709E+00  (-0.4412711E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6642931 magnetization 

  free energy =  -0.143688096643E+04  energy without entropy=  -0.143682863968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.6575: real time    0.9895
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6079: real time    3.6082
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    4.3593: real time    4.6923

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7032998E-02  (-0.7598089E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6625934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.2768  2.0572  2.0111  1.8436  1.7024  1.2826  1.2826  1.1770  1.1770  1.1196
  1.1196  0.8252  0.8252  1.1040  0.7631  0.7631  0.4555  0.4555  0.6010  0.6010
  0.6421  0.6421  0.3921  0.3921  0.4987  0.4987  0.5074  0.4130  0.4130  0.2590
  0.2889  0.2889  0.3263  0.4133  0.4133  0.3879  0.4185  0.4185

  free energy =  -0.143688799943E+04  energy without entropy=  -0.143683567427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.4660
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.2927: real time    3.2930
       DOS:  cpu time    0.0022: real time    1.4518
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4301: real time    5.3033

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3138211E-03  (-0.3850163E-03)
 number of electron     896.0000032 magnetization 
 augmentation part      199.6628153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8162
  2.2791  2.0887  1.9948  1.8426  1.7006  1.3894  1.3894  1.1642  1.1642  1.1097
  1.1097  0.8230  0.8230  1.0261  0.7725  0.7725  0.4708  0.4708  0.7109  0.6069
  0.6069  0.4820  0.4820  0.5503  0.5503  0.3172  0.3172  0.5495  0.2630  0.4172
  0.4172  0.3125  0.3125  0.5002  0.4130  0.4130  0.3865  0.3865  0.4463

  free energy =  -0.143688831325E+04  energy without entropy=  -0.143683592021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    489(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1432: real time    1.4827
    SETDIJ:  cpu time    0.0250: real time    0.0257
     EDDAV:  cpu time    2.2623: real time    2.2625
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4324: real time    3.7731

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3253091E-04  (-0.4318678E-04)
 number of electron     896.0000032 magnetization 
 augmentation part      199.6628153 magnetization 

  free energy =  -0.143688834578E+04  energy without entropy=  -0.143683593649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5610: real time    0.5610
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17028.95817-16947.24092-17275.29769  -217.85901  -530.00548  -261.56319
  Hartree  2733.36572  2822.48514  2416.83285  -141.18457  -394.80894  -215.32822
  E(xc)   -3989.80000 -3992.01538 -3991.04080    -1.00245    -0.72857     2.12415
  Local    1996.95777  1829.19275  2566.94666   360.73646   921.79420   482.48051
  n-local -2672.96711 -2672.96711 -2672.96711     0.00000     0.00000     0.00000
  augment  1409.00733  1409.00733  1409.00733     0.00000     0.00000     0.00000
  Kinetic 10502.19996 10496.52595 10500.06799    -3.32701    -1.96346    -5.06411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.82597   -30.64371   -22.08226    -2.63659    -5.71224     2.64914
  in kB     -18.34569   -21.76801   -15.68632    -1.87292    -4.05774     1.88184
  external pressure =      -18.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -0.04 kB
  Total+kin.     1.056      -3.531       2.355      -2.124      -2.768       3.923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.88834578 eV

  energy  without entropy=    -1436.83593649  energy(sigma->0) =    -1436.87087602
 
 d Force =-0.4859239E+00[-0.622E+00,-0.350E+00]  d Energy =-0.4860165E+00 0.925E-04
 d Force =-0.2472510E+02[-0.268E+02,-0.226E+02]  d Ewald  =-0.2472468E+02-0.425E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0062
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.888346  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.489658 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5306: real time    0.5856
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4626.42       4581.70

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   16.0243: real time   19.7631


--------------------------------------- Iteration    490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0580
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7010: real time    3.7013
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8277: real time    3.8494

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4992214E+00  (-0.4461722E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6843737 magnetization 

  free energy =  -0.143638909187E+04  energy without entropy=  -0.143632387521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0823
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6542: real time    3.6546
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8012: real time    3.8308

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7711877E-02  (-0.8242628E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6829734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2495  2.1795  1.8022  1.8022  1.4862  1.4319  1.4319  1.1700  0.7747  0.7747
  0.9447  0.9447  0.8611  0.8611  0.7996  0.7996  0.5927  0.5927  0.4897  0.4897
  0.5786  0.5786  0.3269  0.3269  0.4506  0.4506  0.3050  0.3050  0.4409  0.4409
  0.3989  0.3989  0.3279  0.3975  0.3975  0.3924

  free energy =  -0.143639680374E+04  energy without entropy=  -0.143633175086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0739
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2957: real time    3.2960
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4464: real time    3.4654

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3075697E-03  (-0.4295071E-03)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6831650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.2426  2.1815  1.8009  1.8009  1.5428  1.4674  1.4674  1.1495  0.8212  0.8212
  0.9699  0.9699  0.9245  0.9245  0.7849  0.7849  0.5933  0.5933  0.4850  0.4850
  0.5932  0.5932  0.3467  0.3467  0.4865  0.4865  0.4127  0.4127  0.2979  0.3239
  0.3239  0.3767  0.3767  0.4042  0.4042  0.4292  0.4292

  free energy =  -0.143639711131E+04  energy without entropy=  -0.143633223133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    490(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.1009
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2327: real time    2.2330
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3030: real time    2.3613

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1986826E-04  (-0.5225162E-04)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6831650 magnetization 

  free energy =  -0.143639713118E+04  energy without entropy=  -0.143633217265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5611: real time    0.5615
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17028.86922-16928.35643-17270.21708  -230.19044  -528.22428  -260.99567
  Hartree  2737.46505  2837.09231  2421.80709  -146.78692  -394.04039  -215.13270
  E(xc)   -3990.15356 -3992.58401 -3991.46089    -1.01599    -0.49115     2.04398
  Local    1993.57117  1797.77680  2557.94887   378.12682   918.26342   482.08338
  n-local -2674.29195 -2674.29195 -2674.29195     0.00000     0.00000     0.00000
  augment  1408.91731  1408.91731  1408.91731     0.00000     0.00000     0.00000
  Kinetic 10504.97012 10497.98248 10502.23092    -3.25921    -1.81196    -5.02689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.02256   -29.09498   -20.69722    -3.12575    -6.30437     2.97210
  in kB     -17.06462   -20.66786   -14.70244    -2.22040    -4.47836     2.11126
  external pressure =      -17.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      1.08 kB
  Total+kin.     2.186      -2.246       3.301      -2.431      -3.075       4.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.39713118 eV

  energy  without entropy=    -1436.33217265  energy(sigma->0) =    -1436.37547834
 
 d Force =-0.4911075E+00[-0.627E+00,-0.355E+00]  d Energy =-0.4912146E+00 0.107E-03
 d Force =-0.2405482E+02[-0.261E+02,-0.220E+02]  d Ewald  =-0.2405423E+02-0.595E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.397131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.998444 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5160: real time    0.5945
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4627.12       4583.95

    ORTHCH:  cpu time    0.2563: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3175: real time   15.8173


--------------------------------------- Iteration    491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0593
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6603: real time    3.6607
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0633
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8135

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5023725E+00  (-0.4352373E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7063850 magnetization 

  free energy =  -0.143589473880E+04  energy without entropy=  -0.143581765453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0619
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6138: real time    3.6143
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7537: real time    3.7712

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7980758E-02  (-0.8676734E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7046499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.2765  2.1633  1.7999  1.7999  1.5092  1.5092  1.5255  1.2512  1.1365  1.1365
  0.9234  0.9234  0.8991  0.8991  0.7594  0.7594  0.8048  0.8048  0.4791  0.4791
  0.5113  0.5113  0.5801  0.5730  0.3423  0.3423  0.4204  0.4204  0.3104  0.3104
  0.4577  0.4292  0.4292  0.3882  0.3882  0.3576  0.3576  0.3716  0.3535

  free energy =  -0.143590271956E+04  energy without entropy=  -0.143582551164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2263: real time    0.7551
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.4001: real time    3.4004
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7217: real time    4.2516

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3219082E-03  (-0.4445224E-03)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7038048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.3208  2.1244  1.6898  1.6898  1.4919  1.4919  1.1134  1.1030  1.1030  1.0193
  1.0193  0.7879  0.7879  0.7702  0.7702  0.7990  0.4908  0.4908  0.5409  0.5409
  0.5106  0.5106  0.2489  0.3436  0.3436  0.4492  0.4492  0.4165  0.4165  0.3173
  0.3173  0.3713  0.3713  0.3415  0.3704

  free energy =  -0.143590304147E+04  energy without entropy=  -0.143582582141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    491(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0782
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.2825: real time    2.2828
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3688: real time    2.3875

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1719103E-04  (-0.5782442E-04)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7038048 magnetization 

  free energy =  -0.143590305866E+04  energy without entropy=  -0.143582581214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.44553-16909.03146-17264.76661  -242.78495  -525.85038  -260.23114
  Hartree  2740.14947  2851.39661  2427.30965  -152.32844  -393.35966  -215.01633
  E(xc)   -3990.51013 -3993.16651 -3991.90264    -1.01481    -0.25350     1.93087
  Local    1993.18761  1766.07868  2547.95985   395.60245   914.30166   481.62188
  n-local -2675.55141 -2675.55141 -2675.55141     0.00000     0.00000     0.00000
  augment  1408.80869  1408.80869  1408.80869     0.00000     0.00000     0.00000
  Kinetic 10507.74324 10499.38251 10504.35314    -3.22669    -1.66120    -4.99926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.24953   -27.71437   -19.42081    -3.75244    -6.82308     3.30602
  in kB     -15.80514   -19.68713   -13.79573    -2.66558    -4.84683     2.34846
  external pressure =      -16.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      2.13 kB
  Total+kin.     3.276      -1.077       4.186      -2.813      -3.344       4.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.90305866 eV

  energy  without entropy=    -1435.82581214  energy(sigma->0) =    -1435.87730982
 
 d Force =-0.4940418E+00[-0.631E+00,-0.358E+00]  d Energy =-0.4940725E+00 0.307E-04
 d Force =-0.2320005E+02[-0.253E+02,-0.211E+02]  d Ewald  =-0.2319929E+02-0.764E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.903059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.504371 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5285: real time    0.6099
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4622.48       4583.81

    ORTHCH:  cpu time    0.2557: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5889: real time   16.3282


--------------------------------------- Iteration    492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0598
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7097: real time    3.7102
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8391: real time    3.8615

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5031839E+00  (-0.4465753E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7230035 magnetization 

  free energy =  -0.143539985761E+04  energy without entropy=  -0.143531097891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0634
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5887: real time    3.5891
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0634: real time    0.0634
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7320: real time    3.7503

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7823232E-02  (-0.8430704E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7207868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.3604  2.0679  1.6948  1.6948  1.5274  1.5274  1.2891  1.2891  0.9818  0.9818
  1.0296  1.0296  0.9299  0.7838  0.7838  0.8165  0.5885  0.5885  0.4921  0.4921
  0.5571  0.5571  0.2363  0.3406  0.3406  0.5003  0.4447  0.4447  0.3206  0.3206
  0.4148  0.4148  0.3719  0.3719  0.4177  0.3397  0.3503

  free energy =  -0.143540768084E+04  energy without entropy=  -0.143531899299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1225: real time    0.2625
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.3562: real time    3.3566
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5746: real time    3.7159

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3147889E-03  (-0.4622985E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7217326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.3652  2.0833  1.6887  1.6887  1.5350  1.5350  1.3069  1.3069  1.0680  1.0680
  1.0298  1.0298  0.9154  0.8034  0.8034  0.7093  0.7093  0.5974  0.5974  0.4929
  0.4929  0.5941  0.3272  0.3272  0.4398  0.4398  0.2629  0.4048  0.4048  0.3149
  0.3149  0.3432  0.3432  0.4443  0.4443  0.3397  0.3740  0.4175

  free energy =  -0.143540799563E+04  energy without entropy=  -0.143531932095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    492(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0900: real time    0.1144
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1859: real time    2.1862
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3031: real time    2.3279

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2009896E-04  (-0.5085226E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7217326 magnetization 

  free energy =  -0.143540801573E+04  energy without entropy=  -0.143531929870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2019: real time    0.2020
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17033.59900-16889.41813-17259.03863  -255.52868  -522.83629  -259.33171
  Hartree  2741.87885  2865.46213  2432.54121  -157.77593  -392.40596  -215.07459
  E(xc)   -3990.86116 -3993.75045 -3992.36029    -1.00133    -0.01873     1.79284
  Local    1995.21528  1734.24564  2537.90609   413.03090   909.50466   481.27861
  n-local -2676.80657 -2676.80657 -2676.80657     0.00000     0.00000     0.00000
  augment  1408.69485  1408.69485  1408.69485     0.00000     0.00000     0.00000
  Kinetic 10510.51398 10500.75535 10506.48593    -3.20743    -1.51114    -4.98126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.59526   -26.44865   -18.20890    -4.48248    -7.26746     3.68389
  in kB     -14.63001   -18.78802   -12.93484    -3.18416    -5.16250     2.61688
  external pressure =      -15.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      3.11 kB
  Total+kin.     4.265       0.014       5.042      -3.250      -3.580       4.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.40801573 eV

  energy  without entropy=    -1435.31929870  energy(sigma->0) =    -1435.37844339
 
 d Force =-0.4947515E+00[-0.631E+00,-0.358E+00]  d Energy =-0.4950429E+00 0.291E-03
 d Force =-0.2218915E+02[-0.242E+02,-0.201E+02]  d Ewald  =-0.2218822E+02-0.931E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.408016  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.009328 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5217: real time    0.5762
    FEWALD:  cpu time    0.0079: real time    0.0102

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4628.11       4586.62

    ORTHCH:  cpu time    0.2554: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3935: real time   15.7255


--------------------------------------- Iteration    493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0738
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7328: real time    3.7342
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    3.8977

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5030279E+00  (-0.5120048E-02)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7421093 magnetization 

  free energy =  -0.143490496775E+04  energy without entropy=  -0.143480630264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3554: real time    2.1316
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6421: real time    3.6424
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    4.0914: real time    5.8691

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7764366E-02  (-0.8471467E-02)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7407990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.4189  2.0735  1.7561  1.7561  1.5199  1.2123  1.2123  1.3030  1.0960  1.0960
  0.8466  0.8466  0.7969  0.7969  0.8624  0.6961  0.6961  0.4569  0.4569  0.5893
  0.4554  0.4554  0.4478  0.4478  0.3027  0.3027  0.4793  0.4209  0.4209  0.4309
  0.3097  0.3435  0.3435  0.3425  0.3605

  free energy =  -0.143491273211E+04  energy without entropy=  -0.143481353228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0878
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4546: real time    3.4550
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5975: real time    3.6361

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2978013E-03  (-0.4933005E-03)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7420243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.4151  2.0671  1.7459  1.7459  1.5046  1.3689  1.1994  1.1994  1.1795  1.0251
  0.9240  0.9240  0.8629  0.8010  0.8010  0.6625  0.6625  0.4474  0.4474  0.5358
  0.5358  0.5723  0.4379  0.4379  0.2952  0.2952  0.4279  0.4279  0.2982  0.4393
  0.4393  0.3605  0.3605  0.3431  0.3431  0.3989

  free energy =  -0.143491302992E+04  energy without entropy=  -0.143481439019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    493(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1905: real time    2.1913
       DOS:  cpu time    0.0020: real time    0.0482
    --------------------------------------------
      LOOP:  cpu time    2.2649: real time    2.3403

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.3155874E-06  (-0.5306736E-04)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7420243 magnetization 

  free energy =  -0.143491302960E+04  energy without entropy=  -0.143481418048E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0563
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.19881-16869.68024-17253.12605  -268.28831  -519.13222  -258.35149
  Hartree  2742.06170  2879.42797  2438.83488  -163.26838  -391.50456  -215.19015
  E(xc)   -3991.20073 -3994.32708 -3992.82124    -0.97515     0.21229     1.63018
  Local    2000.28827  1702.39724  2526.63596   430.42674   904.24583   481.00676
  n-local -2678.00625 -2678.00625 -2678.00625     0.00000     0.00000     0.00000
  augment  1408.61610  1408.61610  1408.61610     0.00000     0.00000     0.00000
  Kinetic 10513.27741 10502.12717 10508.60126    -3.22052    -1.40179    -4.98762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.79380   -25.07658   -16.89682    -5.32562    -7.58046     4.10769
  in kB     -13.35033   -17.81335   -12.00279    -3.78310    -5.38484     2.91793
  external pressure =      -14.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      4.17 kB
  Total+kin.     5.342       1.180       5.985      -3.750      -3.742       4.726


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.91302960 eV

  energy  without entropy=    -1434.81418048  energy(sigma->0) =    -1434.88007990
 
 d Force =-0.4945609E+00[-0.632E+00,-0.357E+00]  d Energy =-0.4949861E+00 0.425E-03
 d Force =-0.2105146E+02[-0.231E+02,-0.190E+02]  d Ewald  =-0.2105041E+02-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.913030  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.514342 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5239: real time    0.6308
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4630.36       4582.83

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   17.9559: real time   20.9505


--------------------------------------- Iteration    494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0583
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7613: real time    3.7616
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8872: real time    3.9091

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5031830E+00  (-0.5789746E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7646421 magnetization 

  free energy =  -0.143440984687E+04  energy without entropy=  -0.143430225293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0857
    SETDIJ:  cpu time    0.0251: real time    0.0269
     EDDAV:  cpu time    3.6393: real time    3.6398
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8210

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8313066E-02  (-0.9003580E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7622804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.4015  2.2214  1.7711  1.7711  1.5206  1.5206  1.2903  1.2055  1.2055  1.0153
  1.0153  0.8813  0.8813  0.8218  0.8218  0.6310  0.6310  0.6868  0.6868  0.5039
  0.5039  0.5559  0.5559  0.2971  0.2971  0.4290  0.4290  0.2984  0.3407  0.3407
  0.4419  0.4419  0.3849  0.3849  0.3465  0.4518  0.3982  0.3892

  free energy =  -0.143441815993E+04  energy without entropy=  -0.143431070518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0755
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5114: real time    3.5117
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6434: real time    3.6846

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3539845E-03  (-0.5519565E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7606236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.4138  2.2239  1.7447  1.7447  1.7288  1.6171  1.4151  1.0432  1.0432  1.0844
  1.0844  0.9802  0.9802  0.7954  0.7954  0.6949  0.6949  0.6961  0.6961  0.5294
  0.5294  0.5855  0.2974  0.2974  0.4430  0.4430  0.2854  0.3813  0.3813  0.3349
  0.3349  0.4776  0.4776  0.4369  0.4369  0.3475  0.4100  0.3874  0.3874

  free energy =  -0.143441851392E+04  energy without entropy=  -0.143431148375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    494(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.4573
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3624: real time    2.3628
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4445: real time    2.8474

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4916277E-05  (-0.6722350E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7606236 magnetization 

  free energy =  -0.143441851883E+04  energy without entropy=  -0.143431160651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5585: real time    0.5589
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17044.07961-16849.99336-17247.11307  -280.91273  -514.69137  -257.33631
  Hartree  2741.28765  2892.67576  2445.31442  -168.55336  -390.49254  -215.54787
  E(xc)   -3991.52921 -3994.90426 -3993.28781    -0.94554     0.43404     1.44762
  Local    2007.58119  1671.24068  2515.13275   447.37360   898.29282   481.00998
  n-local -2679.18333 -2679.18333 -2679.18333     0.00000     0.00000     0.00000
  augment  1408.54869  1408.54869  1408.54869     0.00000     0.00000     0.00000
  Kinetic 10515.97620 10503.50253 10510.65614    -3.22308    -1.34497    -5.01055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.02989   -23.74477   -15.56369    -6.26112    -7.80203     4.56286
  in kB     -12.09733   -16.86729   -11.05580    -4.44764    -5.54224     3.24127
  external pressure =      -13.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      5.22 kB
  Total+kin.     6.378       2.317       6.959      -4.300      -3.863       4.925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.41851883 eV

  energy  without entropy=    -1434.31160651  energy(sigma->0) =    -1434.38288139
 
 d Force =-0.4941850E+00[-0.633E+00,-0.356E+00]  d Energy =-0.4945108E+00 0.326E-03
 d Force =-0.1982016E+02[-0.219E+02,-0.178E+02]  d Ewald  =-0.1981900E+02-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.418519  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.019831 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5195: real time    0.5741
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4629.66       4582.69

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6631: real time   16.3441


--------------------------------------- Iteration    495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0563
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7545: real time    3.7549
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8802: real time    3.9015

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5030361E+00  (-0.7132104E-02)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7831401 magnetization 

  free energy =  -0.143391547783E+04  energy without entropy=  -0.143380335632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1025
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6332: real time    3.6336
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8110: real time    3.8308

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9152437E-02  (-0.9791334E-02)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7801259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.3357  2.1261  1.9695  1.7063  1.7063  1.3129  1.3129  1.0713  1.0713  1.0150
  1.0150  1.0165  0.7303  0.7303  0.7509  0.5966  0.5966  0.5968  0.5968  0.4347
  0.4347  0.5089  0.2884  0.2884  0.2697  0.4533  0.4533  0.3832  0.3832  0.4090
  0.4090  0.4134  0.3127  0.3436  0.3436  0.3858

  free energy =  -0.143392463026E+04  energy without entropy=  -0.143381211382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0655
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4294: real time    3.4297
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5721: real time    3.5902

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3989663E-03  (-0.5091959E-03)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7804340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.3404  2.1250  1.9570  1.6629  1.6629  1.5530  1.3717  1.1160  1.1160  1.0198
  1.0198  1.0169  0.7856  0.7085  0.7085  0.6278  0.6278  0.5708  0.5708  0.4610
  0.4610  0.2525  0.3400  0.3400  0.4192  0.4192  0.4986  0.4470  0.4470  0.3068
  0.3961  0.3961  0.4326  0.3538  0.3538  0.3372  0.3825

  free energy =  -0.143392502923E+04  energy without entropy=  -0.143381248828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    495(   4)  ---------------------------------------


    POTLOK:  cpu time    0.6895: real time    1.1382
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2092: real time    2.2095
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.9256: real time    3.3750

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4838287E-04  (-0.5181237E-04)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7804340 magnetization 

  free energy =  -0.143392507761E+04  energy without entropy=  -0.143381245189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5642: real time    0.5646
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17051.04323-16830.54476-17241.07668  -293.23402  -509.47092  -256.32106
  Hartree  2739.32595  2905.13483  2452.20786  -173.55541  -389.51858  -215.91171
  E(xc)   -3991.84848 -3995.48220 -3993.76098    -0.91338     0.64386     1.25315
  Local    2017.10532  1641.06795  2503.23312   463.64853   891.78751   481.08721
  n-local -2680.40618 -2680.40618 -2680.40618     0.00000     0.00000     0.00000
  augment  1408.50157  1408.50157  1408.50157     0.00000     0.00000     0.00000
  Kinetic 10518.61449 10504.96447 10512.65407    -3.19868    -1.35608    -5.05529
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.38203   -22.39579   -14.27870    -7.25297    -7.91421     5.05230
  in kB     -10.92675   -15.90904   -10.14299    -5.15221    -5.62193     3.58894
  external pressure =      -12.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      6.23 kB
  Total+kin.     7.321       3.462       7.914      -4.878      -3.930       5.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.92507761 eV

  energy  without entropy=    -1433.81245189  energy(sigma->0) =    -1433.88753571
 
 d Force =-0.4931686E+00[-0.632E+00,-0.354E+00]  d Energy =-0.4934412E+00 0.273E-03
 d Force =-0.1852314E+02[-0.206E+02,-0.164E+02]  d Ewald  =-0.1852191E+02-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.925078  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.526390 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5339: real time    0.5856
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4629.38       4586.48

    ORTHCH:  cpu time    0.2551: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   16.1339: real time   16.7552


--------------------------------------- Iteration    496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1277
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7164: real time    3.7182
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8408: real time    3.9357

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5026028E+00  (-0.6006741E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.8018353 magnetization 

  free energy =  -0.143342242642E+04  energy without entropy=  -0.143330724538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.4500
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6512: real time    3.6515
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7885: real time    4.1962

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9197613E-02  (-0.9861333E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7985116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.3733  2.1447  1.8585  1.7316  1.7316  1.5753  1.4514  1.2312  1.2312  1.0480
  1.0480  1.0053  0.6815  0.6815  0.7973  0.7264  0.7264  0.6161  0.6161  0.5106
  0.5106  0.5699  0.4398  0.4398  0.2706  0.3146  0.3146  0.3099  0.4467  0.4467
  0.4317  0.4317  0.3447  0.3447  0.4487  0.3789  0.3789  0.4040  0.4040

  free energy =  -0.143343162403E+04  energy without entropy=  -0.143331639175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4262: real time    3.4265
       DOS:  cpu time    0.0019: real time    0.0691
    CHARGE:  cpu time    0.0575: real time    0.0687
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5543: real time    3.6587

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4288153E-03  (-0.5546744E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7988149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2008  2.1365  2.1365  1.6618  1.6618  1.2976  1.2976  1.2436  1.1008  0.6917
  0.6917  0.7821  0.7821  0.7639  0.7639  0.6081  0.6081  0.4783  0.4783  0.5715
  0.5715  0.3469  0.3469  0.5036  0.4755  0.4755  0.4173  0.4173  0.2762  0.3320
  0.3320  0.3296  0.3296  0.3735  0.3735

  free energy =  -0.143343205285E+04  energy without entropy=  -0.143331720251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    496(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    1.4775
    SETDIJ:  cpu time    0.0283: real time    0.0284
     EDDAV:  cpu time    2.2606: real time    2.2607
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3766: real time    3.7690

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3769754E-04  (-0.6123468E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7988149 magnetization 

  free energy =  -0.143343209054E+04  energy without entropy=  -0.143331710216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5528: real time    0.5531
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0032
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17058.86398-16811.53153-17235.08262  -305.07093  -503.43648  -255.32734
  Hartree  2736.81599  2917.65332  2458.75489  -178.32895  -388.32929  -216.46502
  E(xc)   -3992.17120 -3996.06343 -3994.24453    -0.88091     0.84057     1.04929
  Local    2028.08468  1611.17939  2491.81086   479.15679   884.46275   481.35818
  n-local -2681.64763 -2681.64763 -2681.64763     0.00000     0.00000     0.00000
  augment  1408.45873  1408.45873  1408.45873     0.00000     0.00000     0.00000
  Kinetic 10521.20170 10506.53969 10514.61293    -3.14079    -1.46384    -5.10228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.75318   -21.04294   -12.96884    -8.26480    -7.92629     5.51283
  in kB      -9.76968   -14.94802    -9.21252    -5.87097    -5.63050     3.91609
  external pressure =      -11.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      7.25 kB
  Total+kin.     8.244       4.604       8.898      -5.461      -3.951       5.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.43209054 eV

  energy  without entropy=    -1433.31710216  energy(sigma->0) =    -1433.39376108
 
 d Force =-0.4926237E+00[-0.633E+00,-0.352E+00]  d Energy =-0.4929871E+00 0.363E-03
 d Force =-0.1718773E+02[-0.193E+02,-0.151E+02]  d Ewald  =-0.1718651E+02-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.432091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.033403 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5291: real time    0.6058
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4635.14       4594.64

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4856: real time   18.1914


--------------------------------------- Iteration    497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0793
    SETDIJ:  cpu time    0.0249: real time    0.0542
     EDDAV:  cpu time    3.7626: real time    3.7762
       DOS:  cpu time    0.0020: real time    0.9305
    CHARGE:  cpu time    0.0573: real time    0.0746
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8860: real time    4.9177

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5031292E+00  (-0.5879271E-02)
 number of electron     895.9999709 magnetization 
 augmentation part      199.8228896 magnetization 

  free energy =  -0.143292892363E+04  energy without entropy=  -0.143281436506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0645
    SETDIJ:  cpu time    0.0278: real time    0.0279
     EDDAV:  cpu time    3.6276: real time    3.6279
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.7892

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8777102E-02  (-0.9407947E-02)
 number of electron     895.9999709 magnetization 
 augmentation part      199.8187838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.2093  2.1280  2.1280  1.6918  1.6918  1.5072  1.3262  1.3262  1.0903  0.8384
  0.8384  0.7320  0.7320  0.7528  0.7528  0.6011  0.6011  0.6188  0.6188  0.5671
  0.5671  0.2695  0.3384  0.3384  0.3231  0.3231  0.4183  0.4183  0.4735  0.4735
  0.5110  0.5002  0.3380  0.3380  0.4219  0.3791  0.3791

  free energy =  -0.143293770073E+04  energy without entropy=  -0.143282350485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0316: real time    0.9516
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4544: real time    3.4546
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5797: real time    4.5007

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3838199E-03  (-0.5266799E-03)
 number of electron     895.9999709 magnetization 
 augmentation part      199.8184984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2079  2.1152  2.1152  1.6979  1.6979  1.5029  1.3108  1.3108  1.1834  0.8519
  0.8519  0.8320  0.8320  0.6624  0.6624  0.7214  0.7214  0.5634  0.5634  0.5391
  0.5391  0.3265  0.3265  0.5178  0.5178  0.4213  0.4213  0.4959  0.4683  0.4683
  0.2681  0.3242  0.3242  0.4181  0.3397  0.3397  0.3737  0.3737

  free energy =  -0.143293808455E+04  energy without entropy=  -0.143282367185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    497(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0604
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2389: real time    2.2392
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3018: real time    2.3284

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2379733E-04  (-0.5505425E-04)
 number of electron     895.9999709 magnetization 
 augmentation part      199.8184984 magnetization 

  free energy =  -0.143293810835E+04  energy without entropy=  -0.143282393130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0633: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17067.29507-16793.15968-17229.18365  -316.23160  -496.56276  -254.36425
  Hartree  2733.41659  2929.26933  2465.64001  -182.73199  -387.06086  -217.09066
  E(xc)   -3992.49404 -3996.64781 -3994.73262    -0.84887     1.02262     0.84199
  Local    2040.60031  1582.74310  2480.19176   493.57043   876.43736   481.70851
  n-local -2682.96053 -2682.96053 -2682.96053     0.00000     0.00000     0.00000
  augment  1408.41841  1408.41841  1408.41841     0.00000     0.00000     0.00000
  Kinetic 10523.74974 10508.32443 10516.55837    -3.04246    -1.68955    -5.15065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.19607   -19.64422   -11.69972    -9.28449    -7.85318     5.94494
  in kB      -8.66358   -13.95443    -8.31099    -6.59531    -5.57857     4.22304
  external pressure =      -10.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      8.25 kB
  Total+kin.     9.116       5.769       9.862      -6.043      -3.938       5.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.93810835 eV

  energy  without entropy=    -1432.82393130  energy(sigma->0) =    -1432.90004933
 
 d Force =-0.4936823E+00[-0.635E+00,-0.352E+00]  d Energy =-0.4939822E+00 0.300E-03
 d Force =-0.1584050E+02[-0.180E+02,-0.137E+02]  d Ewald  =-0.1583934E+02-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.938108  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.539421 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5321: real time    0.6730
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4628.53       4596.19

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4633: real time   17.8093


--------------------------------------- Iteration    498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0665
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7502: real time    3.7505
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8758: real time    3.9073

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5057320E+00  (-0.5988271E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8417264 magnetization 

  free energy =  -0.143243235251E+04  energy without entropy=  -0.143232195138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6351: real time    3.6354
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7641: real time    3.7897

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8543322E-02  (-0.9218588E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8381244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.0049  2.0049  2.0343  1.9929  1.5305  1.5305  1.1327  1.1327  0.9613  0.9613
  0.7101  0.7101  0.7664  0.7664  0.6339  0.6339  0.4544  0.4544  0.2022  0.5943
  0.5446  0.5446  0.3232  0.3232  0.4873  0.4873  0.5017  0.2984  0.3887  0.3887
  0.3499  0.3826  0.3826  0.3690  0.4222

  free energy =  -0.143244089583E+04  energy without entropy=  -0.143233043014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0768
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4520: real time    3.4523
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5845: real time    3.6288

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3813329E-03  (-0.5094785E-03)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8399766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.0067  2.0067  2.0369  2.0369  1.5516  1.5516  1.1398  1.1398  0.9703  0.9703
  0.7137  0.7137  0.8058  0.8058  0.7387  0.7387  0.6396  0.4429  0.4429  0.2143
  0.3201  0.3201  0.5435  0.5435  0.4676  0.4676  0.2756  0.3967  0.3967  0.4738
  0.4738  0.3870  0.3870  0.3497  0.3651  0.4106

  free energy =  -0.143244127716E+04  energy without entropy=  -0.143233063042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    498(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0666
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2168: real time    2.2171
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2897: real time    2.3096

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2542081E-04  (-0.5600459E-04)
 number of electron     895.9999677 magnetization 
 augmentation part      199.8399766 magnetization 

  free energy =  -0.143244130258E+04  energy without entropy=  -0.143233062972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.08079-16775.64317-17223.41516  -326.51806  -488.83853  -253.42834
  Hartree  2729.54390  2940.07041  2472.58239  -186.77603  -385.68487  -217.65576
  E(xc)   -3992.81994 -3997.23072 -3995.21882    -0.81907     1.18754     0.63945
  Local    2054.04936  1555.99215  2468.78808   506.72942   867.70070   482.01913
  n-local -2684.44829 -2684.44829 -2684.44829     0.00000     0.00000     0.00000
  augment  1408.40184  1408.40184  1408.40184     0.00000     0.00000     0.00000
  Kinetic 10526.29306 10510.35591 10518.50458    -2.90364    -2.03854    -5.21843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.69234   -18.13334   -10.43686   -10.28738    -7.67370     6.35604
  in kB      -7.59539   -12.88117    -7.41391    -7.30772    -5.45108     4.51506
  external pressure =       -9.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      9.26 kB
  Total+kin.     9.956       7.001      10.828      -6.610      -3.875       5.465


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.44130258 eV

  energy  without entropy=    -1432.33062972  energy(sigma->0) =    -1432.40441163
 
 d Force =-0.4967528E+00[-0.640E+00,-0.353E+00]  d Energy =-0.4968058E+00 0.530E-04
 d Force =-0.1450061E+02[-0.167E+02,-0.123E+02]  d Ewald  =-0.1449957E+02-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.441303  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.042615 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5322: real time    0.6738
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4631.20       4597.59

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4565: real time   15.7872


--------------------------------------- Iteration    499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0577
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6687: real time    3.6691
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8171

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.5094961E+00  (-0.3997188E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.8661599 magnetization 

  free energy =  -0.143193178102E+04  energy without entropy=  -0.143182567248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   2)  ---------------------------------------


    POTLOK:  cpu time    1.6944: real time    2.3773
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6679: real time    3.6682
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    5.4552: real time    6.1405

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7393408E-02  (-0.8033817E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.8572178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.0648  2.0648  2.0185  2.0185  1.5230  1.4700  1.4700  1.0832  1.0832  0.9074
  0.9074  0.9091  0.7122  0.7122  0.7824  0.7824  0.6507  0.5919  0.5919  0.4348
  0.4348  0.3252  0.3252  0.4666  0.4666  0.2703  0.2703  0.3066  0.3835  0.3835
  0.3523  0.3737  0.3737  0.4967  0.4596  0.4596  0.4378  0.4378

  free energy =  -0.143193917442E+04  energy without entropy=  -0.143183362739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0318: real time    1.1745
    SETDIJ:  cpu time    0.0244: real time    0.0446
     EDDAV:  cpu time    3.3842: real time    3.3878
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5087: real time    4.6744

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2674702E-03  (-0.4694457E-03)
 number of electron     895.9999616 magnetization 
 augmentation part      199.8599218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.0664  2.0664  2.0655  2.0655  1.5499  1.4521  1.4521  1.0711  1.0711  1.0095
  1.0095  0.8685  0.8685  0.6920  0.6920  0.7346  0.7346  0.5872  0.5872  0.4148
  0.4148  0.4970  0.4970  0.3257  0.3257  0.4208  0.4208  0.2843  0.2843  0.3710
  0.3710  0.3038  0.3595  0.3595  0.4965  0.4752  0.4457  0.4165  0.4165

  free energy =  -0.143193944190E+04  energy without entropy=  -0.143183361092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    499(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0319: real time    1.2525
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2032: real time    2.2035
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2621: real time    3.4835

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1801199E-04  (-0.5513911E-04)
 number of electron     895.9999616 magnetization 
 augmentation part      199.8599218 magnetization 

  free energy =  -0.143193945991E+04  energy without entropy=  -0.143183384287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5531: real time    0.5534
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0688: real time    0.0690
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.96499-16759.19988-17217.79210  -335.73011  -480.26867  -252.50324
  Hartree  2724.84781  2949.44836  2479.79599  -190.32847  -383.98208  -218.14874
  E(xc)   -3993.16633 -3997.82586 -3995.72116    -0.79308     1.33254     0.44529
  Local    2068.44659  1531.64660  2457.24884   518.31946   857.99539   482.20897
  n-local -2686.04133 -2686.04133 -2686.04133     0.00000     0.00000     0.00000
  augment  1408.35561  1408.35561  1408.35561     0.00000     0.00000     0.00000
  Kinetic 10528.78394 10512.59830 10520.41759    -2.72964    -2.49362    -5.30513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.37017   -16.64968    -9.36803   -11.26184    -7.41644     6.69715
  in kB      -6.65618   -11.82724    -6.65466    -7.99994    -5.26833     4.75738
  external pressure =       -8.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     10.18 kB
  Total+kin.    10.679       8.197      11.658      -7.156      -3.784       5.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.93945991 eV

  energy  without entropy=    -1431.83384287  energy(sigma->0) =    -1431.90425423
 
 d Force =-0.5020205E+00[-0.647E+00,-0.357E+00]  d Energy =-0.5018427E+00-0.178E-03
 d Force =-0.1318319E+02[-0.154E+02,-0.110E+02]  d Ewald  =-0.1318234E+02-0.849E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1156


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.939460  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.540772 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5412: real time    1.8339
    FEWALD:  cpu time    0.0080: real time    0.0107

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4632.89       4598.02

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   16.9651: real time   23.8327


--------------------------------------- Iteration    500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0600
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7004: real time    3.7007
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8271: real time    3.8495

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5163746E+00  (-0.4061908E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.8839115 magnetization 

  free energy =  -0.143142306727E+04  energy without entropy=  -0.143132245754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    1.9791
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6595: real time    3.6598
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    5.7333

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6932080E-02  (-0.7664205E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.8808910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.2424  1.9675  1.9675  1.9631  1.4982  1.3941  1.3941  1.0807  1.0807  1.1187
  0.7920  0.7920  0.8030  0.8030  0.5297  0.5297  0.6107  0.5851  0.5851  0.4938
  0.4938  0.3376  0.3376  0.2363  0.2363  0.4210  0.4210  0.3480  0.3480  0.3516
  0.3516  0.4646  0.3858  0.3858  0.4283  0.4283

  free energy =  -0.143142999935E+04  energy without entropy=  -0.143132913561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0862: real time    1.4424
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3118: real time    3.3122
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4906: real time    4.8484

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2629124E-03  (-0.4394864E-03)
 number of electron     895.9999587 magnetization 
 augmentation part      199.8825094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.2364  1.9739  1.9358  1.9358  1.6666  1.3899  1.3899  1.1780  1.0859  1.0859
  0.8171  0.8171  0.8309  0.8309  0.6148  0.6148  0.3356  0.3356  0.6062  0.4901
  0.4901  0.5509  0.5509  0.2231  0.2448  0.4185  0.4185  0.3478  0.3478  0.4324
  0.4324  0.4632  0.3564  0.3564  0.3417  0.4024  0.4024

  free energy =  -0.143143026226E+04  energy without entropy=  -0.143132927944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    500(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0318: real time    1.7189
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1949: real time    2.1952
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2541: real time    3.9418

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2236326E-04  (-0.4710856E-04)
 number of electron     895.9999587 magnetization 
 augmentation part      199.8825094 magnetization 

  free energy =  -0.143143028462E+04  energy without entropy=  -0.143132928721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5669: real time    0.5673
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.70194-16744.05157-17212.30890  -343.67024  -470.87765  -251.55991
  Hartree  2719.72034  2958.37356  2487.00493  -193.28612  -382.12983  -218.81061
  E(xc)   -3993.51898 -3998.41739 -3996.21983    -0.77355     1.45077     0.26601
  Local    2083.30078  1509.04470  2445.98775   528.05034   847.49307   482.49697
  n-local -2687.79544 -2687.79544 -2687.79544     0.00000     0.00000     0.00000
  augment  1408.31326  1408.31326  1408.31326     0.00000     0.00000     0.00000
  Kinetic 10531.23459 10515.06378 10522.34619    -2.51998    -3.02858    -5.42589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.07888   -15.10058    -8.30351   -12.19956    -7.09222     6.96657
  in kB      -5.73890   -10.72682    -5.89847    -8.66606    -5.03802     4.94876
  external pressure =       -7.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     11.10 kB
  Total+kin.    11.398       9.420      12.485      -7.676      -3.670       5.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.43028462 eV

  energy  without entropy=    -1431.32928721  energy(sigma->0) =    -1431.39661882
 
 d Force =-0.5091282E+00[-0.656E+00,-0.362E+00]  d Energy =-0.5091753E+00 0.471E-04
 d Force =-0.1189558E+02[-0.141E+02,-0.967E+01]  d Ewald  =-0.1189499E+02-0.594E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0065
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.430285  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.031597 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5265: real time    1.6247
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4632.33       4599.56

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2985: real time   22.7195


--------------------------------------- Iteration    501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0597
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7130: real time    3.7134
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8386: real time    3.8623

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5251375E+00  (-0.3499907E-02)
 number of electron     895.9999598 magnetization 
 augmentation part      199.9097740 magnetization 

  free energy =  -0.143090512474E+04  energy without entropy=  -0.143080621481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    2.5687
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6670: real time    3.6673
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8084: real time    6.3327

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7181668E-02  (-0.7830249E-02)
 number of electron     895.9999598 magnetization 
 augmentation part      199.9022605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.2105  1.9920  1.9314  1.9314  1.6730  1.3981  1.3981  1.2431  1.1052  1.1052
  0.9404  0.9404  0.8227  0.8227  0.7046  0.7046  0.4088  0.4088  0.5278  0.5278
  0.4324  0.4324  0.2465  0.2465  0.3422  0.3422  0.5708  0.5253  0.5253  0.5200
  0.3948  0.3948  0.3597  0.3597  0.4285  0.4285  0.3644  0.3644  0.3500

  free energy =  -0.143091230641E+04  energy without entropy=  -0.143081373576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0637: real time    2.0424
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3756: real time    3.3759
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5331: real time    5.5119

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2680683E-03  (-0.4289122E-03)
 number of electron     895.9999598 magnetization 
 augmentation part      199.9041750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.1797  1.9160  1.9160  1.6494  1.6494  1.6894  1.0771  1.0771  1.0115  1.0115
  0.7895  0.7895  0.8013  0.8013  0.5583  0.5583  0.6143  0.4120  0.4120  0.5306
  0.3752  0.3752  0.3572  0.3572  0.4519  0.4519  0.4709  0.4324  0.4324  0.2834
  0.2834  0.3430  0.3430  0.3731  0.3123

  free energy =  -0.143091257448E+04  energy without entropy=  -0.143081399583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    501(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0319: real time    1.9762
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2089: real time    2.2091
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2688: real time    4.2133

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2183812E-04  (-0.4857524E-04)
 number of electron     895.9999598 magnetization 
 augmentation part      199.9041750 magnetization 

  free energy =  -0.143091259632E+04  energy without entropy=  -0.143081397765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5581: real time    0.5585
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.06475-16730.42033-17206.93863  -350.14672  -460.70715  -250.56093
  Hartree  2714.78686  2965.96827  2494.05166  -195.62414  -379.98360  -219.15990
  E(xc)   -3993.88423 -3999.00497 -3996.71743    -0.75466     1.54599     0.09968
  Local    2097.68831  1489.26901  2435.07160   535.76026   836.07710   482.33556
  n-local -2689.67358 -2689.67358 -2689.67358     0.00000     0.00000     0.00000
  augment  1408.25817  1408.25817  1408.25817     0.00000     0.00000     0.00000
  Kinetic 10533.65935 10517.72458 10524.32807    -2.32496    -3.63179    -5.58208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.86135   -13.51032    -7.25163   -13.09021    -6.69945     7.13233
  in kB      -4.87402    -9.59717    -5.15125    -9.29874    -4.75901     5.06651
  external pressure =       -6.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     12.01 kB
  Total+kin.    12.092      10.649      13.299      -8.165      -3.531       5.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.91259632 eV

  energy  without entropy=    -1430.81397765  energy(sigma->0) =    -1430.87972343
 
 d Force =-0.5175049E+00[-0.666E+00,-0.369E+00]  d Energy =-0.5176883E+00 0.183E-03
 d Force =-0.1063872E+02[-0.129E+02,-0.839E+01]  d Ewald  =-0.1063846E+02-0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0066
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.912596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.513909 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5371: real time    1.6634
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4634.30       4598.02

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4385: real time   25.0686


--------------------------------------- Iteration    502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0893
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7763: real time    3.7767
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9030: real time    3.9559

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5342379E+00  (-0.3856924E-02)
 number of electron     895.9999543 magnetization 
 augmentation part      199.9302940 magnetization 

  free energy =  -0.143037833656E+04  energy without entropy=  -0.143027861890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0680: real time    1.9367
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6686: real time    3.6690
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8305: real time    5.7004

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7944225E-02  (-0.8586683E-02)
 number of electron     895.9999543 magnetization 
 augmentation part      199.9297697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1637  1.9580  1.9580  1.7924  1.7924  1.4662  1.1573  1.1573  1.0658  1.0658
  0.8492  0.8492  0.8786  0.8786  0.6072  0.6072  0.6161  0.5337  0.5337  0.4270
  0.4270  0.3408  0.3408  0.3790  0.3790  0.2756  0.2756  0.4724  0.4724  0.4859
  0.2984  0.3819  0.3819  0.3432  0.4098  0.4098  0.4012

  free energy =  -0.143038628078E+04  energy without entropy=  -0.143028638428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    1.7958
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3584: real time    3.3588
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5146: real time    5.2486

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3143062E-03  (-0.4529373E-03)
 number of electron     895.9999543 magnetization 
 augmentation part      199.9289634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.1493  1.9684  1.9684  1.8078  1.8078  1.4242  1.1612  1.1612  1.0822  1.0822
  0.8405  0.8405  0.8872  0.8872  0.6768  0.6768  0.6629  0.5147  0.5147  0.4382
  0.4382  0.3335  0.3335  0.3925  0.3925  0.2621  0.2854  0.2854  0.4788  0.4788
  0.4112  0.4112  0.3710  0.3710  0.3440  0.4916  0.4602  0.3971

  free energy =  -0.143038659509E+04  energy without entropy=  -0.143028681887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    502(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    1.9449
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.2380: real time    2.2383
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3247: real time    4.2120

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2591439E-04  (-0.4920404E-04)
 number of electron     895.9999543 magnetization 
 augmentation part      199.9289634 magnetization 

  free energy =  -0.143038662100E+04  energy without entropy=  -0.143028670861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.85633-16718.52401-17201.63813  -354.98139  -449.81800  -249.45724
  Hartree  2709.63946  2972.40209  2501.54109  -197.47746  -377.63301  -219.33897
  E(xc)   -3994.24661 -3999.57200 -3997.20028    -0.73947     1.61694    -0.05209
  Local    2111.91219  1472.45541  2423.90183   541.48369   823.87470   481.79295
  n-local -2691.68393 -2691.68393 -2691.68393     0.00000     0.00000     0.00000
  augment  1408.23060  1408.23060  1408.23060     0.00000     0.00000     0.00000
  Kinetic 10536.02568 10520.54577 10526.38068    -2.15758    -4.29059    -5.77190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.61041   -11.77755    -6.09961   -13.87221    -6.24997     7.17275
  in kB      -3.98540    -8.36628    -4.33291    -9.85424    -4.43971     5.09522
  external pressure =       -5.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     12.99 kB
  Total+kin.    12.842      11.952      14.178      -8.581      -3.374       5.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.38662100 eV

  energy  without entropy=    -1430.28670861  energy(sigma->0) =    -1430.35331687
 
 d Force =-0.5255743E+00[-0.674E+00,-0.377E+00]  d Energy =-0.5259753E+00 0.401E-03
 d Force =-0.9405055E+01[-0.117E+02,-0.713E+01]  d Ewald  =-0.9405132E+01 0.767E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0067
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.386621  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.987934 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5316: real time    2.2457
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4634.02       4600.97

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5177: real time   24.6155


--------------------------------------- Iteration    503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0721
    SETDIJ:  cpu time    0.0258: real time    0.0266
     EDDAV:  cpu time    3.7474: real time    3.7477
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8733: real time    3.9104

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5401248E+00  (-0.4424110E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.9589015 magnetization 

  free energy =  -0.142984647027E+04  energy without entropy=  -0.142974148712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0320: real time    1.7879
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6420: real time    3.6423
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    3.7676: real time    5.5263

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8574980E-02  (-0.9296965E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.9520276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1319  2.1319  1.9562  1.8223  1.8223  1.3276  1.1420  0.9417  0.9417  1.0049
  1.0049  0.9467  0.9467  0.7809  0.5996  0.5996  0.4496  0.4496  0.5164  0.5164
  0.4723  0.4723  0.5259  0.2291  0.2735  0.2735  0.4058  0.4058  0.2799  0.3765
  0.3765  0.3335  0.4342  0.3917  0.4038

  free energy =  -0.142985504525E+04  energy without entropy=  -0.142974992302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    2.3714
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.4067: real time    3.4087
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5324: real time    5.8882

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3729578E-03  (-0.5028527E-03)
 number of electron     895.9999504 magnetization 
 augmentation part      199.9527373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.0106  2.0106  2.0253  2.0253  1.7242  1.7242  1.1000  0.9378  0.9378  0.9698
  0.9698  0.9878  0.9878  0.7693  0.6305  0.6305  0.4367  0.4367  0.4856  0.4856
  0.2348  0.2731  0.2731  0.5393  0.5393  0.4003  0.4003  0.2954  0.4904  0.3736
  0.3736  0.4213  0.4213  0.3400  0.4209  0.4082

  free energy =  -0.142985541821E+04  energy without entropy=  -0.142975056030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    503(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.7165
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2333: real time    2.2335
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3096: real time    2.9639

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2399431E-04  (-0.5889080E-04)
 number of electron     895.9999504 magnetization 
 augmentation part      199.9527373 magnetization 

  free energy =  -0.142985544220E+04  energy without entropy=  -0.142975055163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5582: real time    0.5586
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0151
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.91813-16708.57091-17196.34861  -358.01552  -438.29118  -248.19318
  Hartree  2704.53139  2977.62314  2508.78849  -198.49696  -374.92845  -219.40863
  E(xc)   -3994.61975 -4000.12817 -3997.67841    -0.72529     1.66505    -0.18849
  Local    2125.46046  1458.73930  2412.99452   544.66730   810.79024   480.90205
  n-local -2693.72510 -2693.72510 -2693.72510     0.00000     0.00000     0.00000
  augment  1408.17496  1408.17496  1408.17496     0.00000     0.00000     0.00000
  Kinetic 10538.28176 10523.41847 10528.45878    -2.04786    -4.97998    -6.00250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.44589   -10.09979    -4.96685   -14.61833    -5.74432     7.10926
  in kB      -3.15817    -7.17447    -3.52824   -10.38425    -4.08052     5.05012
  external pressure =       -4.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     13.93 kB
  Total+kin.    13.570      13.184      15.037      -8.975      -3.198       4.776


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.85544220 eV

  energy  without entropy=    -1429.75055163  energy(sigma->0) =    -1429.82047868
 
 d Force =-0.5307188E+00[-0.679E+00,-0.382E+00]  d Energy =-0.5311788E+00 0.460E-03
 d Force =-0.8179649E+01[-0.105E+02,-0.589E+01]  d Ewald  =-0.8180091E+01 0.443E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1636


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0068
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0439

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.855442  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.456755 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5343: real time    1.1523
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4631.48       4599.84

    ORTHCH:  cpu time    0.2601: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.4318: real time   21.0781


--------------------------------------- Iteration    504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0842
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7743: real time    3.7748
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9002: real time    3.9494

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5410597E+00  (-0.5375082E-02)
 number of electron     895.9999627 magnetization 
 augmentation part      199.9782617 magnetization 

  free energy =  -0.142931435847E+04  energy without entropy=  -0.142920126659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    2.1849
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6603: real time    3.6606
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7864: real time    5.9392

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9944971E-02  (-0.1067962E-01)
 number of electron     895.9999627 magnetization 
 augmentation part      199.9762211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.1431  2.1431  2.1061  2.0184  1.7432  1.7432  1.1052  1.1052  0.9998  0.9998
  0.9569  0.9569  0.8485  0.8168  0.7075  0.7075  0.6009  0.6009  0.5181  0.5181
  0.2655  0.2655  0.2412  0.4526  0.4526  0.4215  0.4215  0.4604  0.4604  0.2983
  0.3712  0.3712  0.3319  0.4404  0.4404  0.3744  0.4234  0.4010

  free energy =  -0.142932430344E+04  energy without entropy=  -0.142921115020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    1.4602
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.3348: real time    3.3351
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4601: real time    4.8889

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4163199E-03  (-0.5718805E-03)
 number of electron     895.9999627 magnetization 
 augmentation part      199.9769906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1428  2.1428  2.1071  1.9732  1.7464  1.7464  1.1591  1.1591  1.0686  1.0686
  0.9815  0.9815  0.8282  0.7210  0.7210  0.6900  0.6900  0.6867  0.4486  0.4486
  0.5403  0.5403  0.4923  0.4923  0.4245  0.4245  0.2430  0.2430  0.4263  0.4263
  0.2962  0.3211  0.3211  0.3701  0.3701  0.4399  0.4198  0.3824  0.3485

  free energy =  -0.142932471976E+04  energy without entropy=  -0.142921168697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    504(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    2.2752
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2907: real time    2.2908
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3511: real time    4.5936

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4997639E-04  (-0.6665665E-04)
 number of electron     895.9999627 magnetization 
 augmentation part      199.9769906 magnetization 

  free energy =  -0.142932476974E+04  energy without entropy=  -0.142921162216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0547
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.13705-16700.75455-17190.99975  -359.11385  -426.22072  -246.71068
  Hartree  2699.71962  2981.50188  2515.81110  -198.72497  -371.82857  -219.46722
  E(xc)   -3994.99265 -4000.66091 -3998.13775    -0.71302     1.68835    -0.30563
  Local    2137.92663  1448.40733  2402.21810   545.24393   796.84295   479.68883
  n-local -2695.75911 -2695.75911 -2695.75911     0.00000     0.00000     0.00000
  augment  1408.10370  1408.10370  1408.10370     0.00000     0.00000     0.00000
  Kinetic 10540.40337 10526.30006 10530.55057    -2.00231    -5.68951    -6.27701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.36697    -8.49306    -3.84461   -15.31022    -5.20749     6.92828
  in kB      -2.39175    -6.03311    -2.73105   -10.87574    -3.69919     4.92156
  external pressure =       -3.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     14.83 kB
  Total+kin.    14.283      14.331      15.881      -9.334      -3.016       4.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.32476974 eV

  energy  without entropy=    -1429.21162216  energy(sigma->0) =    -1429.28705388
 
 d Force =-0.5302333E+00[-0.677E+00,-0.383E+00]  d Energy =-0.5306725E+00 0.439E-03
 d Force =-0.6945472E+01[-0.925E+01,-0.464E+01]  d Ewald  =-0.6946218E+01 0.746E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0068
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0491

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.324770  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.926082 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5244: real time    1.5721
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4627.69       4599.98

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4237: real time   25.4381


--------------------------------------- Iteration    505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1431
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7454: real time    3.7457
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8713: real time    3.9791

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5331007E+00  (-0.5908634E-02)
 number of electron     895.9999841 magnetization 
 augmentation part      200.0037700 magnetization 

  free energy =  -0.142879161910E+04  energy without entropy=  -0.142866883199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1631: real time    2.7998
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6791: real time    3.6795
       DOS:  cpu time    0.0018: real time    0.0034
    CHARGE:  cpu time    0.0567: real time    0.0750
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.9334: real time    6.5907

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1072058E-01  (-0.1139884E-01)
 number of electron     895.9999841 magnetization 
 augmentation part      200.0010796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1531  2.1531  1.8780  1.7366  1.4776  1.4776  1.3102  1.3102  1.1275  1.1275
  0.8639  0.8639  0.7434  0.7434  0.6708  0.6708  0.4794  0.4794  0.4734  0.4734
  0.5468  0.4317  0.4317  0.2590  0.2637  0.2637  0.4716  0.4716  0.3576  0.3576
  0.3617  0.3617  0.4221  0.4221  0.3934  0.3667

  free energy =  -0.142880233967E+04  energy without entropy=  -0.142867964709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    1.2440
    SETDIJ:  cpu time    0.0249: real time    0.0438
     EDDAV:  cpu time    3.4155: real time    3.4159
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5417: real time    4.7729

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4025436E-03  (-0.6405486E-03)
 number of electron     895.9999841 magnetization 
 augmentation part      200.0012404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.1675  2.1675  1.9579  1.6106  1.5295  1.5295  1.2985  1.2985  1.1169  1.1169
  0.9116  0.9116  0.7803  0.7803  0.7087  0.7087  0.4593  0.4593  0.4788  0.4788
  0.2384  0.2384  0.2481  0.4300  0.4300  0.5534  0.3491  0.3491  0.3683  0.3683
  0.4593  0.4593  0.4617  0.4617  0.4197  0.3661  0.3799

  free energy =  -0.142880274222E+04  energy without entropy=  -0.142868013078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    505(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3003: real time    1.3619
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3006: real time    2.3009
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.6280: real time    3.6903

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3114055E-04  (-0.6974289E-04)
 number of electron     895.9999841 magnetization 
 augmentation part      200.0012404 magnetization 

  free energy =  -0.142880277336E+04  energy without entropy=  -0.142868021289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5507: real time    0.5532
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0641: real time    0.0823
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0150
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17128.44441-16695.24952-17185.51346  -358.17409  -413.71181  -244.95044
  Hartree  2695.10310  2983.39677  2523.64267  -198.17483  -368.51338  -219.04497
  E(xc)   -3995.35160 -4001.15391 -3998.57084    -0.70091     1.69011    -0.40712
  Local    2149.41088  1442.37508  2390.47683   543.16980   782.28797   477.62226
  n-local -2697.77516 -2697.77516 -2697.77516     0.00000     0.00000     0.00000
  augment  1408.04158  1408.04158  1408.04158     0.00000     0.00000     0.00000
  Kinetic 10542.36947 10529.15195 10532.64123    -2.04322    -6.39517    -6.58828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.27762    -6.84469    -2.68864   -15.92325    -4.64228     6.63145
  in kB      -1.61793    -4.86219    -1.90990   -11.31121    -3.29768     4.71071
  external pressure =       -2.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     15.76 kB
  Total+kin.    15.055      15.470      16.741      -9.641      -2.828       3.940


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.80277336 eV

  energy  without entropy=    -1428.68021289  energy(sigma->0) =    -1428.76191987
 
 d Force =-0.5211272E+00[-0.666E+00,-0.376E+00]  d Energy =-0.5219964E+00 0.869E-03
 d Force =-0.5682526E+01[-0.799E+01,-0.337E+01]  d Ewald  =-0.5683548E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.2291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0066
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0627

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.802773  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.404086 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5327: real time    2.1511
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4622.62       4596.75

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
     LOOP+:  cpu time   15.9878: real time   26.1434


--------------------------------------- Iteration    506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1033
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7484: real time    3.7487
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8786: real time    3.9414

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5132224E+00  (-0.6140397E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      200.0285161 magnetization 

  free energy =  -0.142828951983E+04  energy without entropy=  -0.142815827400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0624: real time    2.0982
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6847: real time    3.6859
       DOS:  cpu time    0.0022: real time    0.0565
    CHARGE:  cpu time    0.0573: real time    0.0676
    MIXING:  cpu time    0.0079: real time    0.0517
    --------------------------------------------
      LOOP:  cpu time    3.8406: real time    6.0126

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1051523E-01  (-0.1117987E-01)
 number of electron     895.9999998 magnetization 
 augmentation part      200.0211302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1886  2.1886  1.9926  1.6064  1.5287  1.5287  1.3465  1.3465  1.1200  1.1200
  0.9953  0.9953  0.8547  0.8547  0.6918  0.6918  0.4765  0.4765  0.6025  0.6025
  0.4657  0.4657  0.2496  0.2496  0.5512  0.4266  0.4266  0.2610  0.2878  0.3432
  0.3432  0.4708  0.4708  0.3930  0.3930  0.3812  0.3812  0.4329  0.4059

  free energy =  -0.142830003507E+04  energy without entropy=  -0.142816890285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7078: real time    1.5561
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3744: real time    3.3748
       DOS:  cpu time    0.0017: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    4.1753: real time    4.9991

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4765332E-03  (-0.5971225E-03)
 number of electron     895.9999998 magnetization 
 augmentation part      200.0232833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1916  2.1916  1.7230  1.7230  1.4497  1.4497  1.1302  1.1302  1.0158  1.0158
  0.8877  0.8877  0.8583  0.7746  0.7746  0.7487  0.4454  0.4454  0.5074  0.5074
  0.2496  0.2496  0.4493  0.4493  0.2808  0.3140  0.3140  0.4323  0.4323  0.4547
  0.3984  0.3984  0.4080  0.3815  0.3815

  free energy =  -0.142830051160E+04  energy without entropy=  -0.142816912800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    506(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1982: real time    3.0930
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3182: real time    2.3184
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.5430: real time    5.4390

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3221857E-04  (-0.7005653E-04)
 number of electron     895.9999998 magnetization 
 augmentation part      200.0232833 magnetization 

  free energy =  -0.142830054382E+04  energy without entropy=  -0.142816935018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0593
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.82255-16692.20143-17179.80855  -355.13147  -400.87475  -242.85533
  Hartree  2690.61170  2983.99344  2531.22694  -196.72110  -364.71766  -218.35641
  E(xc)   -3995.69916 -4001.60839 -3998.97468    -0.68756     1.67381    -0.49367
  Local    2159.84257  1439.93882  2378.68767   538.24230   766.94914   474.87180
  n-local -2699.64002 -2699.64002 -2699.64002     0.00000     0.00000     0.00000
  augment  1407.95252  1407.95252  1407.95252     0.00000     0.00000     0.00000
  Kinetic 10544.08721 10531.88949 10534.67937    -2.16663    -7.08718    -6.91442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.29922    -5.30706    -1.50821   -16.46445    -4.05663     6.25198
  in kB      -0.92291    -3.76991    -1.07137   -11.69566    -2.88166     4.44114
  external pressure =       -1.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     16.63 kB
  Total+kin.    15.802      16.489      17.612      -9.902      -2.634       3.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.30054382 eV

  energy  without entropy=    -1428.16935018  energy(sigma->0) =    -1428.25681260
 
 d Force =-0.5014188E+00[-0.644E+00,-0.359E+00]  d Energy =-0.5022295E+00 0.811E-03
 d Force =-0.4373742E+01[-0.668E+01,-0.206E+01]  d Ewald  =-0.4374936E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.300544  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.901856 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5238: real time    1.5521
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4624.17       4593.38

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time   16.6432: real time   26.8985


--------------------------------------- Iteration    507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7395: real time    3.7615
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8651: real time    3.9129

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4794026E+00  (-0.5142178E-02)
 number of electron     896.0000053 magnetization 
 augmentation part      200.0443293 magnetization 

  free energy =  -0.142782110903E+04  energy without entropy=  -0.142768409902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2716: real time    2.9125
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6809: real time    3.6813
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    4.0455: real time    6.6877

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8932169E-02  (-0.9570776E-02)
 number of electron     896.0000053 magnetization 
 augmentation part      200.0423423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1929  2.1929  1.7690  1.6598  1.5121  1.5121  1.1434  1.1434  1.0683  1.0683
  1.0584  1.0584  0.8637  0.8637  0.7921  0.7921  0.4703  0.4703  0.5165  0.5165
  0.2607  0.2607  0.4778  0.4778  0.3137  0.3137  0.4091  0.4091  0.3107  0.4075
  0.4075  0.4563  0.3985  0.3985  0.4014  0.3530  0.3656

  free energy =  -0.142783004120E+04  energy without entropy=  -0.142769281628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1461: real time    1.5960
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3335: real time    3.3338
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5733: real time    5.0241

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3645258E-03  (-0.5150776E-03)
 number of electron     896.0000053 magnetization 
 augmentation part      200.0435970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.2025  2.2025  1.7156  1.7156  1.5190  1.5190  1.1485  1.1485  1.0644  1.0644
  1.0730  1.0730  0.8704  0.8704  0.7842  0.7842  0.5839  0.5839  0.4676  0.4676
  0.5045  0.5045  0.2620  0.2620  0.3627  0.3627  0.3496  0.3496  0.2847  0.4012
  0.4012  0.3422  0.3976  0.3976  0.4480  0.4171  0.4171  0.3940

  free energy =  -0.142783040573E+04  energy without entropy=  -0.142769328965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    507(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    2.5712
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2010: real time    2.2289
       DOS:  cpu time    0.0018: real time    0.0251
    --------------------------------------------
      LOOP:  cpu time    2.2607: real time    4.8535

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3814281E-04  (-0.5524387E-04)
 number of electron     896.0000053 magnetization 
 augmentation part      200.0435970 magnetization 

  free energy =  -0.142783044387E+04  energy without entropy=  -0.142769328858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0599
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5551: real time    0.5555
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0399: real time    0.0472
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.29769-16691.72236-17173.80748  -349.96706  -387.82186  -240.37226
  Hartree  2686.69493  2982.67964  2538.98641  -194.59063  -360.68333  -217.30899
  E(xc)   -3996.01590 -4002.00138 -3999.33168    -0.67455     1.63877    -0.56730
  Local    2168.79323  1441.88897  2366.34937   530.73969   751.12920   471.27242
  n-local -2701.38482 -2701.38482 -2701.38482     0.00000     0.00000     0.00000
  augment  1407.88442  1407.88442  1407.88442     0.00000     0.00000     0.00000
  Kinetic 10545.52457 10534.48536 10536.63384    -2.35242    -7.72554    -7.24644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.43275    -3.80166    -0.30143   -16.84496    -3.46276     5.77742
  in kB      -0.30741    -2.70054    -0.21412   -11.96595    -2.45980     4.10404
  external pressure =       -1.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     17.49 kB
  Total+kin.    16.526      17.441      18.496     -10.054      -2.440       2.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.83044387 eV

  energy  without entropy=    -1427.69328858  energy(sigma->0) =    -1427.78472544
 
 d Force =-0.4693363E+00[-0.608E+00,-0.330E+00]  d Energy =-0.4700999E+00 0.764E-03
 d Force =-0.3003559E+01[-0.531E+01,-0.696E+00]  d Ewald  =-0.3004848E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1523


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.830444  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.431756 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5287: real time    1.1879
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4622.34       4593.94

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.6782: real time   24.6258


--------------------------------------- Iteration    508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0796
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7391: real time    3.7395
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8668: real time    3.9097

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4334972E+00  (-0.5637756E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      200.0649236 magnetization 

  free energy =  -0.142739690852E+04  energy without entropy=  -0.142725745406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    1.4433
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6707: real time    3.6710
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    5.2097

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8966336E-02  (-0.9565542E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      200.0609789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.1767  2.1767  1.6972  1.6972  1.3271  1.3271  1.1278  1.1278  1.1151  0.8454
  0.8454  0.7912  0.7912  0.7547  0.7547  0.6314  0.6314  0.4443  0.4443  0.4708
  0.4708  0.3008  0.3008  0.2550  0.2550  0.4858  0.4858  0.4165  0.4165  0.3319
  0.3769  0.3769  0.3759  0.4073  0.4073

  free energy =  -0.142740587486E+04  energy without entropy=  -0.142726644841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1888: real time    2.0219
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4259: real time    3.4262
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7081: real time    5.5422

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3413336E-03  (-0.5284351E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      200.0622981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.2141  2.2141  1.6847  1.4540  1.4540  1.3250  1.3250  1.0448  1.0448  0.9103
  0.9103  0.8670  0.8670  0.7168  0.7168  0.4337  0.4337  0.4811  0.4811  0.5249
  0.5249  0.3007  0.3007  0.2564  0.2564  0.5708  0.4208  0.4208  0.4110  0.4110
  0.4665  0.4654  0.3622  0.3622  0.3597  0.3698

  free energy =  -0.142740621619E+04  energy without entropy=  -0.142726697747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    508(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0318: real time    2.1678
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.3001: real time    2.3004
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3586: real time    4.4953

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1838170E-04  (-0.5959665E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      200.0622981 magnetization 

  free energy =  -0.142740623458E+04  energy without entropy=  -0.142726707228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.93704-16693.88755-17167.43725  -342.71423  -374.66215  -237.45776
  Hartree  2682.73239  2979.67308  2546.97473  -191.73920  -356.14995  -216.05908
  E(xc)   -3996.29206 -4002.32598 -3999.63627    -0.66116     1.58788    -0.62793
  Local    2176.92566  1448.02707  2353.26563   520.64134   734.64842   466.96189
  n-local -2702.92404 -2702.92404 -2702.92404     0.00000     0.00000     0.00000
  augment  1407.82949  1407.82949  1407.82949     0.00000     0.00000     0.00000
  Kinetic 10546.60845 10536.89544 10538.44849    -2.57912    -8.28908    -7.56964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.31138    -2.34397     0.88931   -17.05237    -2.86487     5.24747
  in kB       0.22119    -1.66506     0.63173   -12.11329    -2.03508     3.72758
  external pressure =       -0.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     18.30 kB
  Total+kin.    17.222      18.316      19.365     -10.089      -2.243       2.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.40623458 eV

  energy  without entropy=    -1427.26707228  energy(sigma->0) =    -1427.35984714
 
 d Force =-0.4237300E+00[-0.559E+00,-0.288E+00]  d Energy =-0.4242093E+00 0.479E-03
 d Force =-0.1564426E+01[-0.387E+01, 0.740E+00]  d Ewald  =-0.1565692E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1382


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.406235  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.007547 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5279: real time    0.8645
    FEWALD:  cpu time    0.0091: real time    0.0091

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4622.77       4591.83

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.7189: real time   24.1015


--------------------------------------- Iteration    509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0921
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7607: real time    3.7610
       DOS:  cpu time    0.0019: real time    0.0079
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8878: real time    3.9490

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3745324E+00  (-0.6172849E-02)
 number of electron     895.9999929 magnetization 
 augmentation part      200.0800769 magnetization 

  free energy =  -0.142703168380E+04  energy without entropy=  -0.142689433312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3095: real time    1.1306
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6622: real time    3.7214
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    4.0644: real time    4.9453

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8795873E-02  (-0.9419708E-02)
 number of electron     895.9999929 magnetization 
 augmentation part      200.0777572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.2066  2.2066  1.6848  1.4761  1.4761  1.3638  1.3638  1.0394  1.0394  1.0023
  1.0023  0.9074  0.9074  0.7422  0.7422  0.7220  0.7220  0.4705  0.4705  0.5352
  0.5352  0.2559  0.2559  0.3982  0.3982  0.3074  0.3074  0.2865  0.4294  0.4294
  0.4687  0.4687  0.4733  0.3905  0.3905  0.3875  0.3875  0.3891

  free energy =  -0.142704047967E+04  energy without entropy=  -0.142690311459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2610: real time    1.3767
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3937: real time    3.3944
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7487: real time    4.8677

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3883161E-03  (-0.5150806E-03)
 number of electron     895.9999929 magnetization 
 augmentation part      200.0776041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.2030  2.2030  1.7009  1.4938  1.4938  1.3724  1.3724  1.0825  1.0825  1.0506
  1.0506  0.8599  0.8599  0.8697  0.8697  0.7432  0.7432  0.5904  0.5904  0.4423
  0.4423  0.4334  0.4334  0.2588  0.2588  0.5331  0.4321  0.4321  0.3095  0.3095
  0.3082  0.3240  0.4688  0.4289  0.4289  0.4048  0.4048  0.3880  0.3880

  free energy =  -0.142704086799E+04  energy without entropy=  -0.142690339616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    509(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    1.1206
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3550: real time    2.3552
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4145: real time    3.5031

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3486122E-04  (-0.6252534E-04)
 number of electron     895.9999929 magnetization 
 augmentation part      200.0776041 magnetization 

  free energy =  -0.142704090285E+04  energy without entropy=  -0.142690343400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5556: real time    0.5560
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17140.84234-16698.72919-17160.63169  -333.46259  -361.49608  -234.08149
  Hartree  2678.89782  2974.73125  2555.48086  -188.08886  -351.30369  -214.61824
  E(xc)   -3996.52567 -4002.57839 -3999.87767    -0.65377     1.52254    -0.66987
  Local    2184.04461  1458.54353  2339.02017   507.87003   717.78726   461.97643
  n-local -2704.22686 -2704.22686 -2704.22686     0.00000     0.00000     0.00000
  augment  1407.77656  1407.77656  1407.77656     0.00000     0.00000     0.00000
  Kinetic 10547.31344 10539.08900 10540.01534    -2.81202    -8.76269    -7.88465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.80608    -1.02557     1.92522   -17.14720    -2.25266     4.72218
  in kB       0.57261    -0.72852     1.36760   -12.18065    -1.60020     3.35444
  external pressure =        0.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     18.99 kB
  Total+kin.    17.797      19.047      20.120     -10.052      -2.029       1.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.04090285 eV

  energy  without entropy=    -1426.90343400  energy(sigma->0) =    -1426.99507990
 
 d Force =-0.3649041E+00[-0.497E+00,-0.233E+00]  d Energy =-0.3653317E+00 0.428E-03
 d Force =-0.5729586E-01[-0.236E+01, 0.224E+01]  d Ewald  =-0.5845325E-01 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1253


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.040903  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.642215 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5274: real time    1.2000
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4624.45       4594.64

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
     LOOP+:  cpu time   16.0441: real time   21.2969


--------------------------------------- Iteration    510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0956
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7349: real time    3.7353
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8598: real time    3.9202

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3044279E+00  (-0.5672363E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      200.0926291 magnetization 

  free energy =  -0.142673644004E+04  energy without entropy=  -0.142660360766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2325: real time    0.9172
    SETDIJ:  cpu time    0.0254: real time    0.0264
     EDDAV:  cpu time    3.6896: real time    3.6899
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0608
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    4.0155: real time    4.7056

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9086187E-02  (-0.9752743E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      200.0889102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.2673  2.0255  1.7668  1.7668  1.3775  1.3775  1.1524  1.1524  1.1362  1.1362
  1.0989  0.7626  0.7626  0.7288  0.5611  0.5611  0.6079  0.5475  0.5475  0.3780
  0.3780  0.4515  0.4515  0.3067  0.3067  0.2743  0.3964  0.3964  0.3316  0.3316
  0.4654  0.3800  0.3800  0.4178  0.4178  0.4114

  free energy =  -0.142674552623E+04  energy without entropy=  -0.142661265054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.6696: real time    1.2625
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4778: real time    3.4782
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    4.2426: real time    4.8358

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3810599E-03  (-0.5844885E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      200.0895197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.2824  2.0443  1.7928  1.7928  1.3353  1.3353  1.1823  1.1823  1.1833  1.1833
  1.1148  0.7959  0.7959  0.7273  0.6020  0.6020  0.6305  0.4678  0.4678  0.3064
  0.3064  0.5203  0.5203  0.4016  0.4016  0.3013  0.3013  0.3858  0.3858  0.3339
  0.3339  0.3723  0.3723  0.4394  0.4394  0.4055  0.4262

  free energy =  -0.142674590729E+04  energy without entropy=  -0.142661290093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    510(   4)  ---------------------------------------


    POTLOK:  cpu time    1.2590: real time    1.7583
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1945: real time    2.1947
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.4805: real time    3.9803

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3481936E-04  (-0.6427549E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      200.0895197 magnetization 

  free energy =  -0.142674594211E+04  energy without entropy=  -0.142661294035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5597: real time    0.5598
    STRESS:  cpu time    0.1959: real time    0.1960
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.13723-16706.23602-17153.33391  -322.35827  -348.41262  -230.22799
  Hartree  2675.90680  2968.47808  2563.45876  -183.75417  -345.89813  -212.59701
  E(xc)   -3996.71707 -4002.76044 -4000.05953    -0.64939     1.44566    -0.69819
  Local    2189.51189  1472.76410  2324.60722   492.74148   700.33692   455.86976
  n-local -2705.22168 -2705.22168 -2705.22168     0.00000     0.00000     0.00000
  augment  1407.69427  1407.69427  1407.69427     0.00000     0.00000     0.00000
  Kinetic 10547.57695 10540.99468 10541.29172    -3.02434    -9.14277    -8.15349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.98245     0.08151     2.80537   -17.04469    -1.67094     4.19308
  in kB       0.69789     0.05790     1.99282   -12.10784    -1.18697     2.97859
  external pressure =        0.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     19.52 kB
  Total+kin.    18.199      19.586      20.763      -9.885      -1.826       1.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.74594211 eV

  energy  without entropy=    -1426.61294035  energy(sigma->0) =    -1426.70160819
 
 d Force =-0.2942927E+00[-0.424E+00,-0.165E+00]  d Energy =-0.2949607E+00 0.668E-03
 d Force = 0.1505035E+01[-0.794E+00, 0.380E+01]  d Ewald  = 0.1504072E+01 0.963E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1457


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.745942  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.347255 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5224: real time    1.1216
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4626.00       4590.70

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   17.5304: real time   22.0646


--------------------------------------- Iteration    511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0598
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7108: real time    3.7112
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8394: real time    3.8626

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2263326E+00  (-0.6159719E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      200.0992960 magnetization 

  free energy =  -0.142651957467E+04  energy without entropy=  -0.142639240238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.9341: real time    1.9394
    SETDIJ:  cpu time    0.0248: real time    0.0291
     EDDAV:  cpu time    3.6556: real time    3.6561
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    4.6862: real time    5.6967

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1019163E-01  (-0.1099463E-01)
 number of electron     895.9999951 magnetization 
 augmentation part      200.0949327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1430  2.0079  2.0079  1.6077  1.4450  1.4450  1.2991  1.2991  1.1921  1.1921
  1.0530  0.8442  0.8442  0.5854  0.5854  0.7793  0.6812  0.6812  0.6005  0.6005
  0.3135  0.3135  0.4154  0.4154  0.5241  0.4507  0.4507  0.3515  0.3515  0.4940
  0.2843  0.3304  0.3304  0.3729  0.3729  0.3754  0.4168  0.4168  0.4020

  free energy =  -0.142652976629E+04  energy without entropy=  -0.142640286586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.4503: real time    2.1502
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.3900: real time    3.3905
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0621
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.9354: real time    5.6367

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4658502E-03  (-0.6375698E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      200.0951833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.0800  2.0450  1.8550  1.8550  1.3426  1.3426  1.1990  1.1990  0.9948  0.9948
  0.8168  0.8168  0.7244  0.7244  0.7374  0.6484  0.6484  0.3350  0.3350  0.3889
  0.3889  0.5066  0.5066  0.4664  0.4664  0.3349  0.3349  0.2854  0.3828  0.3828
  0.4248  0.4248  0.3377  0.3377  0.4129

  free energy =  -0.142653023214E+04  energy without entropy=  -0.142640309809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    511(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1768: real time    0.8263
    SETDIJ:  cpu time    0.0245: real time    0.0261
     EDDAV:  cpu time    2.3462: real time    2.3465
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5496: real time    3.2012

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5459792E-04  (-0.8410534E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      200.0951833 magnetization 

  free energy =  -0.142653028674E+04  energy without entropy=  -0.142640343459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.95754-16716.35370-17145.49898  -309.60184  -335.48749  -225.89912
  Hartree  2672.35341  2959.97725  2572.37578  -178.74997  -340.41796  -210.27752
  E(xc)   -3996.84722 -4002.85360 -4000.16986    -0.65064     1.36582    -0.71647
  Local    2194.86477  1491.57855  2308.41878   475.43513   682.89520   448.95115
  n-local -2705.92292 -2705.92292 -2705.92292     0.00000     0.00000     0.00000
  augment  1407.61515  1407.61515  1407.61515     0.00000     0.00000     0.00000
  Kinetic 10547.40377 10542.59569 10542.27774    -3.17692    -9.44061    -8.37411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.87794     1.00496     3.46423   -16.74424    -1.08504     3.68392
  in kB       0.62365     0.71388     2.46084   -11.89441    -0.77077     2.61690
  external pressure =        1.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     19.88 kB
  Total+kin.    18.450      19.955      21.247      -9.588      -1.604       0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.53028674 eV

  energy  without entropy=    -1426.40343459  energy(sigma->0) =    -1426.48800269
 
 d Force =-0.2148887E+00[-0.343E+00,-0.866E-01]  d Energy =-0.2156554E+00 0.767E-03
 d Force = 0.3103999E+01[ 0.803E+00, 0.540E+01]  d Ewald  = 0.3103274E+01 0.725E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1185


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.530287  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.131599 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5247: real time    0.9975
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4623.47       4588.73

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   16.9317: real time   21.7378


--------------------------------------- Iteration    512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0807
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6961: real time    3.6965
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8279: real time    3.8697

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1414061E+00  (-0.5929034E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      200.1003190 magnetization 

  free energy =  -0.142638882601E+04  energy without entropy=  -0.142626835195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1200: real time    0.6933
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6437: real time    3.6441
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8561: real time    4.4335

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1029804E-01  (-0.1098785E-01)
 number of electron     895.9999814 magnetization 
 augmentation part      200.0962247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.0436  2.0436  2.0164  2.0164  1.3311  1.3311  1.3725  1.3725  0.9365  0.9365
  0.9833  0.9833  0.8300  0.8300  0.7195  0.7195  0.4861  0.4861  0.3804  0.3804
  0.5141  0.5141  0.3084  0.3084  0.4664  0.4664  0.2950  0.3751  0.3751  0.4529
  0.4529  0.4293  0.4293  0.3642  0.3642  0.3466  0.3636

  free energy =  -0.142639912405E+04  energy without entropy=  -0.142627880010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   3)  ---------------------------------------


    POTLOK:  cpu time    2.0244: real time    3.0630
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4469: real time    3.4472
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    5.5668: real time    6.6062

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3925709E-03  (-0.6606490E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      200.0980713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.0726  2.0726  2.0844  2.0844  1.3945  1.3945  1.3633  1.3633  0.9627  0.9627
  0.9620  0.9620  0.8250  0.8250  0.7364  0.7364  0.5326  0.5326  0.3778  0.3778
  0.5333  0.5333  0.4878  0.4878  0.4619  0.4619  0.2720  0.3043  0.3043  0.3754
  0.3754  0.3401  0.3401  0.4133  0.4133  0.3611  0.4413  0.4114

  free energy =  -0.142639951662E+04  energy without entropy=  -0.142627908874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    512(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    1.6139
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.3917: real time    2.3924
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.5059: real time    4.0338

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1060784E-05  (-0.8677876E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      200.0980713 magnetization 

  free energy =  -0.142639951768E+04  energy without entropy=  -0.142627916166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5589: real time    0.5593
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0410: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.44124-16728.99229-17137.09127  -295.44268  -322.78118  -221.11747
  Hartree  2669.39332  2949.44101  2580.76604  -173.37099  -334.57552  -207.55450
  E(xc)   -3996.91806 -4002.85207 -4000.19937    -0.65664     1.28505    -0.72017
  Local    2198.97751  1514.71533  2291.97728   456.48419   665.21225   441.12246
  n-local -2706.31119 -2706.31119 -2706.31119     0.00000     0.00000     0.00000
  augment  1407.55101  1407.55101  1407.55101     0.00000     0.00000     0.00000
  Kinetic 10546.84360 10543.90162 10542.93798    -3.25001    -9.67069    -8.49232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.46348     1.82195     3.99900   -16.23613    -0.53009     3.23799
  in kB       0.32924     1.29424     2.84072   -11.53347    -0.37655     2.30013
  external pressure =        1.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     20.13 kB
  Total+kin.    18.524      20.212      21.640      -9.157      -1.382       0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.39951768 eV

  energy  without entropy=    -1426.27916166  energy(sigma->0) =    -1426.35939901
 
 d Force =-0.1302222E+00[-0.258E+00,-0.247E-02]  d Energy =-0.1307691E+00 0.547E-03
 d Force = 0.4714970E+01[ 0.241E+01, 0.702E+01]  d Ewald  = 0.4714513E+01 0.457E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.399518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.000830 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5301: real time    1.7066
    FEWALD:  cpu time    0.0079: real time    0.0293

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4624.03       4589.86

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   17.6781: real time   23.3105


--------------------------------------- Iteration    513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0636
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7014: real time    3.7017
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8301: real time    3.8576

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5351654E-01  (-0.5172907E-02)
 number of electron     895.9999592 magnetization 
 augmentation part      200.0984775 magnetization 

  free energy =  -0.142634600008E+04  energy without entropy=  -0.142623240811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.8830
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6261: real time    3.6266
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    4.6055

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9467432E-02  (-0.1032960E-01)
 number of electron     895.9999592 magnetization 
 augmentation part      200.0946707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2751  2.2751  1.9371  1.7209  1.6008  1.3327  1.1865  1.1865  0.6921  0.6921
  0.9491  0.9491  0.8756  0.8756  0.7688  0.7688  0.5250  0.5250  0.5449  0.4047
  0.4047  0.4346  0.4346  0.2513  0.2513  0.2818  0.4741  0.4321  0.4321  0.3210
  0.3552  0.3552  0.3816  0.3816  0.3867

  free energy =  -0.142635546752E+04  energy without entropy=  -0.142624175443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0964: real time    1.0843
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.5283: real time    3.5287
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7194: real time    4.7088

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3950506E-03  (-0.6469928E-03)
 number of electron     895.9999592 magnetization 
 augmentation part      200.0973312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2645  2.2645  1.9301  1.8974  1.5677  1.5677  1.1795  1.1795  0.9175  0.9175
  0.8870  0.8870  0.6971  0.6971  0.7887  0.7887  0.5209  0.5209  0.4671  0.4671
  0.4058  0.4058  0.2278  0.2278  0.5597  0.4508  0.4508  0.3269  0.3269  0.4752
  0.3842  0.3842  0.4371  0.3361  0.3722  0.3722

  free energy =  -0.142635586257E+04  energy without entropy=  -0.142624215776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    513(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1133: real time    0.8101
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3549: real time    2.3558
       DOS:  cpu time    0.0020: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time    2.4949: real time    3.2131

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1042646E-04  (-0.9036577E-04)
 number of electron     895.9999592 magnetization 
 augmentation part      200.0973312 magnetization 

  free energy =  -0.142635587299E+04  energy without entropy=  -0.142624215849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.71362-16744.02999-17128.09132  -280.16926  -310.34315  -215.92456
  Hartree  2666.12455  2937.33578  2589.76360  -167.43602  -328.31055  -204.57408
  E(xc)   -3996.92927 -4002.75586 -4000.15646    -0.66777     1.20549    -0.70929
  Local    2202.90041  1541.58000  2274.06235   435.96897   647.30087   432.60350
  n-local -2706.41924 -2706.41924 -2706.41924     0.00000     0.00000     0.00000
  augment  1407.50083  1407.50083  1407.50083     0.00000     0.00000     0.00000
  Kinetic 10545.88608 10544.79506 10543.21497    -3.24552    -9.84008    -8.51518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.28174     2.37511     4.24326   -15.54960     0.01257     2.88040
  in kB      -0.20013     1.68718     3.01423   -11.04578     0.00893     2.04611
  external pressure =        1.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     20.16 kB
  Total+kin.    18.397      20.253      21.825      -8.615      -1.143      -0.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.35587299 eV

  energy  without entropy=    -1426.24215849  energy(sigma->0) =    -1426.31796816
 
 d Force =-0.4348000E-01[-0.171E+00, 0.844E-01]  d Energy =-0.4364469E-01 0.165E-03
 d Force = 0.6310309E+01[ 0.399E+01, 0.863E+01]  d Ewald  = 0.6310097E+01 0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.355873  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.957186 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5181: real time    1.1111
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4625.02       4586.62

    ORTHCH:  cpu time    0.2505: real time    0.2506
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.7143: real time   20.1221


--------------------------------------- Iteration    514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0713
    SETDIJ:  cpu time    0.0246: real time    0.0607
     EDDAV:  cpu time    3.7293: real time    3.7297
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.9281

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3235659E-01  (-0.5279031E-02)
 number of electron     895.9999615 magnetization 
 augmentation part      200.0954834 magnetization 

  free energy =  -0.142638821916E+04  energy without entropy=  -0.142628101997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    1.0320
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6633: real time    3.6637
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    4.7917

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9358494E-02  (-0.1007489E-01)
 number of electron     895.9999615 magnetization 
 augmentation part      200.0890867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3446  2.3446  1.9281  1.8593  1.8593  1.3176  1.3176  1.1898  1.1898  0.8595
  0.8595  0.8791  0.8791  0.8939  0.7147  0.7147  0.7082  0.5108  0.5108  0.1824
  0.4326  0.4326  0.2947  0.2947  0.4582  0.4582  0.2844  0.5081  0.4004  0.4004
  0.4491  0.4491  0.3482  0.3621  0.3621  0.4350  0.4256  0.4256

  free energy =  -0.142639757765E+04  energy without entropy=  -0.142629045394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.9151
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3852: real time    3.3857
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5147: real time    4.3986

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4050353E-03  (-0.5534538E-03)
 number of electron     895.9999615 magnetization 
 augmentation part      200.0914553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.3694  2.3694  1.9345  1.8270  1.8270  1.2849  1.2849  1.2010  1.2010  0.9145
  0.9145  0.9667  0.8780  0.8780  0.6851  0.6851  0.7428  0.7428  0.1769  0.4358
  0.4358  0.4022  0.4022  0.5348  0.5348  0.2967  0.2967  0.5066  0.2831  0.3794
  0.3794  0.4382  0.4382  0.3325  0.4376  0.3785  0.4039  0.4108  0.4108

  free energy =  -0.142639798269E+04  energy without entropy=  -0.142629072083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    514(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2613: real time    1.0842
    SETDIJ:  cpu time    0.0252: real time    0.0259
     EDDAV:  cpu time    2.2389: real time    2.2395
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5276: real time    3.3521

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3413901E-04  (-0.6366105E-04)
 number of electron     895.9999615 magnetization 
 augmentation part      200.0914553 magnetization 

  free energy =  -0.142639801683E+04  energy without entropy=  -0.142629088642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.88551-16761.31545-17118.49381  -264.09557  -298.21368  -210.38000
  Hartree  2662.98792  2923.78972  2599.05713  -161.42898  -321.65285  -201.31920
  E(xc)   -3996.87731 -4002.55686 -4000.04116    -0.67851     1.12928    -0.68844
  Local    2206.28828  1571.90479  2254.99293   414.68100   629.16393   423.37693
  n-local -2706.28293 -2706.28293 -2706.28293     0.00000     0.00000     0.00000
  augment  1407.47031  1407.47031  1407.47031     0.00000     0.00000     0.00000
  Kinetic 10544.63448 10545.28412 10543.16694    -3.17218    -9.93620    -8.40580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.29624     2.66223     4.23795   -14.69423     0.49049     2.58350
  in kB      -0.92079     1.89113     3.01046   -10.43817     0.34843     1.83521
  external pressure =        1.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     20.01 kB
  Total+kin.    18.104      20.082      21.830      -7.973      -0.921      -0.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.39801683 eV

  energy  without entropy=    -1426.29088642  energy(sigma->0) =    -1426.36230669
 
 d Force = 0.4249277E-01[-0.862E-01, 0.171E+00]  d Energy = 0.4214383E-01 0.349E-03
 d Force = 0.7859664E+01[ 0.553E+01, 0.102E+02]  d Ewald  = 0.7859670E+01-0.567E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.398017  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.999329 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5179: real time    1.1346
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4624.17       4585.22

    ORTHCH:  cpu time    0.2509: real time    0.2509
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.6392: real time   19.8531


--------------------------------------- Iteration    515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0704
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7232: real time    3.7236
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8518: real time    3.8863

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1151992E+00  (-0.4495594E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      200.0855202 magnetization 

  free energy =  -0.142651318186E+04  energy without entropy=  -0.142641281308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    1.1714
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6355: real time    3.6359
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7618: real time    4.9018

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8381465E-02  (-0.9069128E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      200.0820466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.3141  2.3141  1.8519  1.6796  1.5359  1.2566  1.2566  1.1611  1.1611  0.9522
  0.9522  0.8064  0.8064  0.8639  0.8639  0.1620  0.6156  0.6156  0.5123  0.5123
  0.3549  0.3549  0.4275  0.4275  0.2846  0.2846  0.4552  0.4552  0.4620  0.3651
  0.3651  0.3202  0.3522  0.3522  0.3941  0.3995

  free energy =  -0.142652156332E+04  energy without entropy=  -0.142642121905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    1.1024
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3337: real time    3.3342
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4616: real time    4.5329

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3244032E-03  (-0.5014643E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      200.0825992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.3128  2.3128  1.8437  1.6897  1.5694  1.2624  1.2624  1.1846  1.1846  0.8890
  0.8890  0.9506  0.9506  0.8558  0.8558  0.6777  0.2212  0.2212  0.4583  0.4583
  0.5250  0.5250  0.3374  0.3374  0.3495  0.3495  0.3037  0.3037  0.5079  0.5079
  0.4182  0.4182  0.3531  0.3531  0.3981  0.3981  0.4568

  free energy =  -0.142652188772E+04  energy without entropy=  -0.142642160689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    515(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.8688
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2469: real time    2.2478
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3547: real time    3.1438

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3289089E-04  (-0.5677130E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      200.0825992 magnetization 

  free energy =  -0.142652192061E+04  energy without entropy=  -0.142642152884E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5553: real time    0.5557
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.04565-16780.67202-17108.31067  -247.54776  -286.42787  -204.55688
  Hartree  2660.19252  2908.69224  2608.40880  -155.10829  -314.79754  -197.52764
  E(xc)   -3996.76205 -4002.24988 -3999.84575    -0.68455     1.05902    -0.64892
  Local    2209.08447  1605.74028  2235.11974   392.71070   611.05300   413.29528
  n-local -2705.87926 -2705.87926 -2705.87926     0.00000     0.00000     0.00000
  augment  1407.47778  1407.47778  1407.47778     0.00000     0.00000     0.00000
  Kinetic 10543.09759 10545.33161 10542.77145    -3.07699    -9.95070    -8.19768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.46609     2.80927     4.11061   -13.70690     0.93591     2.36417
  in kB      -1.75181     1.99559     2.92001    -9.73681     0.66483     1.67941
  external pressure =        1.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     19.75 kB
  Total+kin.    17.719      19.794      21.746      -7.258      -0.689      -0.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.52192061 eV

  energy  without entropy=    -1426.42152884  energy(sigma->0) =    -1426.48845669
 
 d Force = 0.1243475E+00[-0.624E-02, 0.255E+00]  d Energy = 0.1239038E+00 0.444E-03
 d Force = 0.9333358E+01[ 0.698E+01, 0.117E+02]  d Ewald  = 0.9333533E+01-0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.521921  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.123233 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5200: real time    0.6081
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4624.31       4582.27

    ORTHCH:  cpu time    0.2508: real time    0.2508
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.3562: real time   18.5499


--------------------------------------- Iteration    516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0887
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6785: real time    3.6789
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8060: real time    3.8588

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1895569E+00  (-0.4661582E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      200.0759166 magnetization 

  free energy =  -0.142671144467E+04  energy without entropy=  -0.142661799678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6025: real time    3.6279
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7446: real time    3.7879

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9357067E-02  (-0.9974834E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      200.0738826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.3050  2.3050  1.9360  1.6542  1.6542  1.2122  1.2122  1.2685  1.2685  0.9849
  0.9849  0.9132  0.9132  0.8352  0.8352  0.7119  0.7119  0.6954  0.3442  0.3442
  0.4850  0.4850  0.3884  0.3884  0.2671  0.2671  0.5060  0.5060  0.3066  0.3066
  0.3586  0.3586  0.4889  0.3572  0.3572  0.4325  0.4325  0.4250  0.3921

  free energy =  -0.142672080174E+04  energy without entropy=  -0.142662733576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3564: real time    3.3568
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4955: real time    3.5217

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3839424E-03  (-0.5418322E-03)
 number of electron     896.0000071 magnetization 
 augmentation part      200.0726173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1898  2.1678  1.7319  1.7319  1.2290  1.2290  1.1497  1.1497  1.0449  1.0449
  0.9229  0.9229  0.9434  0.7848  0.7848  0.7008  0.3381  0.3381  0.4470  0.4470
  0.4629  0.4629  0.2803  0.2803  0.3598  0.3598  0.4998  0.2978  0.4594  0.4116
  0.4116  0.3933  0.3933  0.3543  0.3689

  free energy =  -0.142672118568E+04  energy without entropy=  -0.142662781403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    516(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0686: real time    0.1121
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2126: real time    2.2130
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3084: real time    2.3524

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4405733E-04  (-0.6237634E-04)
 number of electron     896.0000071 magnetization 
 augmentation part      200.0726173 magnetization 

  free energy =  -0.142672122974E+04  energy without entropy=  -0.142662793354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5588: real time    0.5589
    STRESS:  cpu time    0.1971: real time    0.1972
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.26363-16801.90449-17097.57056  -230.84648  -275.02168  -198.53649
  Hartree  2657.05913  2892.33890  2617.97851  -148.97924  -307.80167  -193.49955
  E(xc)   -3996.57427 -4001.82478 -3999.57000    -0.68579     0.99401    -0.59336
  Local    2212.03997  1642.60135  2214.27710   370.87211   593.03091   402.70563
  n-local -2705.26165 -2705.26165 -2705.26165     0.00000     0.00000     0.00000
  augment  1407.54477  1407.54477  1407.54477     0.00000     0.00000     0.00000
  Kinetic 10541.36315 10544.95110 10542.10130    -2.98868    -9.85478    -7.90486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.72401     2.81372     3.86799   -12.62808     1.34679     2.17136
  in kB      -2.64538     1.99875     2.74766    -8.97046     0.95670     1.54245
  external pressure =        0.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     19.42 kB
  Total+kin.    17.278      19.395      21.578      -6.501      -0.448      -0.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.72122974 eV

  energy  without entropy=    -1426.62793354  energy(sigma->0) =    -1426.69013100
 
 d Force = 0.1994403E+00[ 0.667E-01, 0.332E+00]  d Energy = 0.1993091E+00 0.131E-03
 d Force = 0.1070994E+02[ 0.834E+01, 0.131E+02]  d Ewald  = 0.1071025E+02-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.721230  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.322542 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5297: real time    0.6857
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4621.92       4579.31

    ORTHCH:  cpu time    0.2497: real time    0.2497
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.2792: real time   15.7034


--------------------------------------- Iteration    517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0741
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6854: real time    3.6859
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8523

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2572608E+00  (-0.5044127E-02)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0646059 magnetization 

  free energy =  -0.142697844644E+04  energy without entropy=  -0.142689279696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5741: real time    3.5745
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7154: real time    3.7421

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9097845E-02  (-0.9796730E-02)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0571352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.1892  2.1892  1.7657  1.7657  1.2993  1.2993  1.1934  1.1934  1.1638  1.1638
  0.9896  0.9896  0.8246  0.8246  0.7688  0.6354  0.6354  0.6369  0.3841  0.3841
  0.2448  0.3850  0.3850  0.5429  0.3102  0.3102  0.4380  0.4380  0.4188  0.4188
  0.3747  0.3747  0.3299  0.3537  0.3890  0.4463  0.4680

  free energy =  -0.142698754428E+04  energy without entropy=  -0.142690220473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0737
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2862: real time    3.2867
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4344: real time    3.4568

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3799717E-03  (-0.5280147E-03)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0585489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1821  2.1821  1.8112  1.8112  1.2947  1.2947  1.2597  1.2597  1.1373  1.1373
  0.9777  0.9777  0.8148  0.8148  0.7541  0.7541  0.7383  0.3544  0.3544  0.6371
  0.4621  0.4621  0.3100  0.3100  0.2748  0.4105  0.4105  0.5267  0.3553  0.3553
  0.3542  0.3542  0.3626  0.4211  0.4211  0.4224  0.4224  0.4550

  free energy =  -0.142698792425E+04  energy without entropy=  -0.142690227586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    517(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0693
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3135: real time    2.3137
       DOS:  cpu time    0.0020: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    2.3874: real time    2.4145

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3106309E-04  (-0.6778719E-04)
 number of electron     896.0000133 magnetization 
 augmentation part      200.0585489 magnetization 

  free energy =  -0.142698795532E+04  energy without entropy=  -0.142690238505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5544: real time    0.5548
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.59327-16824.79685-17086.31989  -214.29563  -264.03516  -192.40396
  Hartree  2654.14315  2875.17896  2627.91852  -142.85739  -300.34901  -189.12496
  E(xc)   -3996.34154 -4001.31466 -3999.24709    -0.67425     0.93554    -0.51718
  Local    2214.67953  1681.76289  2192.33733   349.28033   574.75923   391.62216
  n-local -2704.36994 -2704.36994 -2704.36994     0.00000     0.00000     0.00000
  augment  1407.60335  1407.60335  1407.60335     0.00000     0.00000     0.00000
  Kinetic 10539.32903 10544.05518 10541.09480    -2.94643    -9.64123    -7.55516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.18116     2.48746     3.38560   -11.49337     1.66937     2.02090
  in kB      -3.68048     1.76699     2.40499    -8.16441     1.18585     1.43557
  external pressure =        0.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     18.90 kB
  Total+kin.    16.696      18.757      21.239      -5.729      -0.234      -0.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.98795532 eV

  energy  without entropy=    -1426.90238505  energy(sigma->0) =    -1426.95943190
 
 d Force = 0.2669989E+00[ 0.133E+00, 0.401E+00]  d Energy = 0.2667256E+00 0.273E-03
 d Force = 0.1197121E+02[ 0.958E+01, 0.144E+02]  d Ewald  = 0.1197162E+02-0.403E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.987955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.589268 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5189: real time    0.6000
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36880.31 KBytes
  max/ min on nodes  :       4626.00       4578.05

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   15.2878: real time   15.6022


--------------------------------------- Iteration    518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0750
    SETDIJ:  cpu time    0.0240: real time    0.0259
     EDDAV:  cpu time    3.6865: real time    3.6870
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0619
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8559

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3155917E+00  (-0.5519281E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      200.0430656 magnetization 

  free energy =  -0.142730351597E+04  energy without entropy=  -0.142722731553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0765
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5961: real time    3.5965
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7434: real time    3.7714

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1020402E-01  (-0.1104182E-01)
 number of electron     896.0000085 magnetization 
 augmentation part      200.0338191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.2231  2.1889  1.8290  1.8290  1.4939  1.4939  1.1439  1.1439  1.1456  0.9706
  0.9706  0.7779  0.7779  0.4140  0.4140  0.7224  0.6429  0.6429  0.5306  0.5306
  0.4245  0.4245  0.3373  0.3373  0.3024  0.3024  0.4480  0.4480  0.3243  0.3243
  0.3630  0.4616  0.4616  0.4163  0.4163

  free energy =  -0.142731371999E+04  energy without entropy=  -0.142723772375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0838
    SETDIJ:  cpu time    0.0255: real time    0.0261
     EDDAV:  cpu time    3.6087: real time    3.6091
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7381: real time    3.7906

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4241212E-03  (-0.7744722E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      200.0342330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2813  2.1238  1.8845  1.8845  1.4735  1.4735  1.1836  1.1316  1.1316  1.0076
  1.0076  0.8020  0.8020  0.7468  0.7208  0.4800  0.4800  0.5558  0.5558  0.5995
  0.4017  0.4017  0.2816  0.2816  0.3482  0.3482  0.4671  0.4671  0.3191  0.3425
  0.3425  0.3892  0.3892  0.4608  0.4608  0.4095

  free energy =  -0.142731414411E+04  energy without entropy=  -0.142723815191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0779
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.1267: real time    3.1271
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.2614: real time    3.2999

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.8148480E-04  (-0.1606127E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      200.0358475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.2612  1.9662  1.9662  2.0033  1.7881  1.3349  1.3349  1.1326  1.1326  1.0601
  0.8329  0.8329  0.9090  0.9090  0.6721  0.6721  0.7163  0.6268  0.5004  0.5004
  0.4030  0.4030  0.2832  0.2832  0.3435  0.3435  0.4245  0.4245  0.3138  0.3343
  0.3343  0.4613  0.4613  0.4749  0.4749  0.3768  0.4100

  free energy =  -0.142731406263E+04  energy without entropy=  -0.142723804185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    518(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0619
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.0153: real time    2.0156
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0848: real time    2.1625

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.3466546E-04  (-0.3675903E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      200.0358475 magnetization 

  free energy =  -0.142731402796E+04  energy without entropy=  -0.142723806511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.07265-16849.11474-17074.62496  -198.17042  -253.51673  -186.24213
  Hartree  2650.90224  2855.71313  2637.52231  -136.74962  -293.11039  -184.25876
  E(xc)   -3996.09185 -4000.74765 -3998.90463    -0.65064     0.88486    -0.41842
  Local    2217.28675  1724.21052  2169.83800   328.13948   557.01655   379.98694
  n-local -2703.14833 -2703.14833 -2703.14833     0.00000     0.00000     0.00000
  augment  1407.55655  1407.55655  1407.55655     0.00000     0.00000     0.00000
  Kinetic 10537.05142 10542.66711 10539.78224    -2.97097    -9.30812    -7.13455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.14735     1.50511     2.38971   -10.40216     1.96617     1.93309
  in kB      -5.07718     1.06917     1.69755    -7.38926     1.39668     1.37318
  external pressure =       -0.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     17.98 kB
  Total+kin.    15.744      17.654      20.537      -5.012      -0.004      -0.836


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.31402796 eV

  energy  without entropy=    -1427.23806511  energy(sigma->0) =    -1427.28870701
 
 d Force = 0.3267782E+00[ 0.191E+00, 0.463E+00]  d Energy = 0.3260726E+00 0.706E-03
 d Force = 0.1310173E+02[ 0.107E+02, 0.155E+02]  d Ewald  = 0.1310224E+02-0.512E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1321


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.314028  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.915341 eV

  maximum distance moved by ions :      0.34E-02

    WAVPRE:  cpu time    0.5273: real time    0.6342
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4622.48       4576.78

    ORTHCH:  cpu time    0.2550: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   18.5738: real time   19.2058


--------------------------------------- Iteration    519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0668
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7335: real time    3.7339
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8652: real time    3.8928

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3688941E+00  (-0.4958753E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      200.0116430 magnetization 

  free energy =  -0.142768295675E+04  energy without entropy=  -0.142761902969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0677
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5611: real time    3.5615
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6933: real time    3.7258

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8874297E-02  (-0.1040586E-01)
 number of electron     896.0000092 magnetization 
 augmentation part      200.0112035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.3180  2.2127  1.9568  1.9052  1.9052  1.4198  1.4198  1.1273  1.1273  1.1171
  0.9775  0.9775  0.8280  0.8280  0.6431  0.6431  0.7002  0.6607  0.5333  0.5333
  0.4603  0.4603  0.5639  0.5639  0.2658  0.2658  0.3946  0.3946  0.3564  0.3564
  0.4781  0.3066  0.3411  0.3411  0.4399  0.4399  0.3322  0.3674  0.4095

  free energy =  -0.142769183104E+04  energy without entropy=  -0.142762796746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5307: real time    3.5311
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6678: real time    3.6973

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3772230E-03  (-0.6696533E-03)
 number of electron     896.0000092 magnetization 
 augmentation part      200.0116556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.2502  2.2502  2.0480  1.9810  1.4039  1.4039  1.1678  1.1678  1.0494  1.0494
  0.9091  0.9091  0.7824  0.7824  0.6255  0.6255  0.5038  0.5038  0.5846  0.5846
  0.2258  0.4447  0.4447  0.3093  0.3093  0.3602  0.3602  0.3119  0.3119  0.3427
  0.4085  0.4085  0.3948  0.3948  0.4390

  free energy =  -0.142769220827E+04  energy without entropy=  -0.142762825633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.1230
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.9553: real time    2.9557
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.0877: real time    3.1758

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) :-0.6993905E-05  (-0.1297876E-03)
 number of electron     896.0000092 magnetization 
 augmentation part      200.0113175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2562  2.2562  2.0833  1.9815  1.4272  1.4272  1.1647  1.1647  1.1184  1.1184
  0.9257  0.9257  0.7954  0.7954  0.7122  0.7122  0.6454  0.6454  0.5720  0.2240
  0.4620  0.4620  0.3025  0.3025  0.3613  0.3613  0.4076  0.4076  0.3111  0.3111
  0.4504  0.4504  0.4439  0.3418  0.3838  0.3838

  free energy =  -0.142769221526E+04  energy without entropy=  -0.142762833455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    519(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0682
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0332: real time    2.0345
       DOS:  cpu time    0.0019: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    2.1074: real time    2.1416

 eigenvalue-minimisations  :   816
 total energy-change (2. order) : 0.5443770E-04  (-0.3684593E-04)
 number of electron     896.0000092 magnetization 
 augmentation part      200.0113175 magnetization 

  free energy =  -0.142769216082E+04  energy without entropy=  -0.142762828369E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.72963-16874.60572-17062.57249  -182.70965  -243.52717  -180.12576
  Hartree  2647.72943  2835.86485  2647.47773  -131.36456  -285.70755  -179.27023
  E(xc)   -3995.79323 -4000.09005 -3998.50864    -0.61281     0.84109    -0.29424
  Local    2219.87996  1768.18562  2146.49750   308.48592   539.47996   368.24161
  n-local -2701.75171 -2701.75171 -2701.75171     0.00000     0.00000     0.00000
  augment  1407.55310  1407.55310  1407.55310     0.00000     0.00000     0.00000
  Kinetic 10534.57559 10540.84105 10538.22081    -3.09596    -8.84922    -6.71669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.16796     0.36566     1.28483    -9.29707     2.23711     1.83468
  in kB      -6.51254     0.25975     0.91269    -6.60425     1.58915     1.30328
  external pressure =       -1.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     16.98 kB
  Total+kin.    14.738      16.446      19.760      -4.311       0.242      -0.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.69216082 eV

  energy  without entropy=    -1427.62828369  energy(sigma->0) =    -1427.67086844
 
 d Force = 0.3787142E+00[ 0.242E+00, 0.516E+00]  d Energy = 0.3781329E+00 0.581E-03
 d Force = 0.1409482E+02[ 0.117E+02, 0.165E+02]  d Ewald  = 0.1409543E+02-0.608E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.692161  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.293473 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5417: real time    0.7064
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4619.39       4579.17

    ORTHCH:  cpu time    0.3072: real time    0.3073
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   18.4258: real time   18.9635


--------------------------------------- Iteration    520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0982
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7607: real time    3.7612
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8908: real time    3.9533

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4121860E+00  (-0.5124434E-02)
 number of electron     896.0000053 magnetization 
 augmentation part      199.9925024 magnetization 

  free energy =  -0.142810440128E+04  energy without entropy=  -0.142805585697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0838
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6339: real time    3.6343
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0612
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7804: real time    3.8136

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9771849E-02  (-0.1055381E-01)
 number of electron     896.0000054 magnetization 
 augmentation part      199.9871451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.2358  2.2358  2.0792  2.0162  1.4384  1.4384  1.3799  1.3799  1.0928  1.0928
  0.9574  0.9574  0.8497  0.8497  0.6824  0.6824  0.7064  0.7064  0.5921  0.1904
  0.4685  0.4685  0.3737  0.3737  0.2416  0.3489  0.3489  0.2918  0.2918  0.4590
  0.4590  0.3433  0.3433  0.3982  0.3982  0.4517  0.4517  0.4296

  free energy =  -0.142811417313E+04  energy without entropy=  -0.142806573697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0649
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3633: real time    3.3637
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4986: real time    3.5243

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3225715E-03  (-0.5582711E-03)
 number of electron     896.0000054 magnetization 
 augmentation part      199.9873558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.2229  2.2229  2.0930  2.0147  1.4942  1.4942  1.3831  1.3831  1.1011  1.1011
  0.9940  0.9940  0.7460  0.7460  0.8404  0.8404  0.6893  0.5787  0.5787  0.6023
  0.6023  0.4870  0.4870  0.2057  0.3898  0.3898  0.2491  0.3219  0.3219  0.4430
  0.4430  0.4306  0.4306  0.2881  0.3253  0.3253  0.3737  0.3737  0.3542

  free energy =  -0.142811449570E+04  energy without entropy=  -0.142806594076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    520(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0655
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3649: real time    2.3651
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4261: real time    2.4584

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.7043600E-05  (-0.6495178E-04)
 number of electron     896.0000054 magnetization 
 augmentation part      199.9873558 magnetization 

  free energy =  -0.142811450274E+04  energy without entropy=  -0.142806589644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0407: real time    0.0420
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.58761-16900.99945-17050.26597  -168.11012  -234.13736  -174.11783
  Hartree  2644.06872  2815.35881  2657.63731  -126.06311  -278.22441  -174.42573
  E(xc)   -3995.44767 -3999.36194 -3998.07324    -0.55895     0.80200    -0.14917
  Local    2223.05467  1813.57974  2122.52371   289.79375   522.27773   356.70663
  n-local -2700.15122 -2700.15122 -2700.15122     0.00000     0.00000     0.00000
  augment  1407.58338  1407.58338  1407.58338     0.00000     0.00000     0.00000
  Kinetic 10531.90529 10538.68519 10536.45280    -3.33089    -8.28493    -6.29157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.20591    -0.93695     0.07529    -8.26931     2.43303     1.72233
  in kB      -7.96021    -0.66557     0.05349    -5.87417     1.72832     1.22347
  external pressure =       -2.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     15.92 kB
  Total+kin.    13.699      15.134      18.912      -3.689       0.465      -0.707


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.11450274 eV

  energy  without entropy=    -1428.06589644  energy(sigma->0) =    -1428.09830064
 
 d Force = 0.4230289E+00[ 0.285E+00, 0.561E+00]  d Energy = 0.4223419E+00 0.687E-03
 d Force = 0.1494458E+02[ 0.125E+02, 0.174E+02]  d Ewald  = 0.1494529E+02-0.713E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.114503  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.715815 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5253: real time    0.6479
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4617.98       4582.83

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5298: real time   15.9119


--------------------------------------- Iteration    521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7459: real time    3.7462
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.9065

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4490922E+00  (-0.5394317E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.9656805 magnetization 

  free energy =  -0.142856358788E+04  energy without entropy=  -0.142853275898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0662
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8068

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9619057E-02  (-0.1048872E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.9606558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.3715  2.0975  1.8930  1.8930  1.9174  1.9174  1.1839  1.1839  0.9772  0.9772
  0.8903  0.8903  0.9015  0.9015  0.6380  0.6380  0.1547  0.2458  0.6111  0.6111
  0.3413  0.3413  0.3181  0.3181  0.4467  0.4467  0.5701  0.3277  0.4016  0.4016
  0.3795  0.3795  0.4953  0.4953  0.4376  0.4376

  free energy =  -0.142857320694E+04  energy without entropy=  -0.142854324450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0729
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5459: real time    3.5462
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6864: real time    3.7131

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2658879E-03  (-0.6566193E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.9605034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.3084  2.1729  1.9195  1.9195  1.9559  1.6767  1.1857  1.1857  1.0773  1.0773
  0.8728  0.8728  0.8149  0.8149  0.8473  0.0989  0.6482  0.6482  0.6321  0.2440
  0.4643  0.4643  0.3359  0.3359  0.3207  0.3207  0.5419  0.5419  0.3094  0.3196
  0.4224  0.4224  0.4046  0.4046  0.3907  0.4423  0.4672

  free energy =  -0.142857347283E+04  energy without entropy=  -0.142854286321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    521(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.1185
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4252: real time    2.4255
       DOS:  cpu time    0.0018: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    2.4866: real time    2.5779

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.5554968E-05  (-0.6830264E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.9605034 magnetization 

  free energy =  -0.142857346727E+04  energy without entropy=  -0.142854299324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5578: real time    0.5582
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0394: real time    0.0396
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.66504-16928.00870-17037.82554  -154.52493  -225.42913  -168.26694
  Hartree  2640.08438  2794.61275  2667.46538  -121.12010  -270.95661  -168.68264
  E(xc)   -3995.05989 -3998.57351 -3997.60762    -0.49759     0.77438     0.01211
  Local    2226.72698  1859.68188  2098.56720   272.49243   505.78910   344.26274
  n-local -2698.35666 -2698.35666 -2698.35666     0.00000     0.00000     0.00000
  augment  1407.65003  1407.65003  1407.65003     0.00000     0.00000     0.00000
  Kinetic 10529.08741 10536.24624 10534.51678    -3.62922    -7.66767    -5.84891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.16426    -2.37944    -1.22190    -7.27941     2.51007     1.47636
  in kB      -9.35134    -1.69026    -0.86799    -5.17099     1.78305     1.04874
  external pressure =       -3.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     14.81 kB
  Total+kin.    12.692      13.738      18.005      -3.117       0.633      -0.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.57346727 eV

  energy  without entropy=    -1428.54299324  energy(sigma->0) =    -1428.56330926
 
 d Force = 0.4593257E+00[ 0.320E+00, 0.599E+00]  d Energy = 0.4589645E+00 0.361E-03
 d Force = 0.1564546E+02[ 0.131E+02, 0.181E+02]  d Ewald  = 0.1564630E+02-0.837E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.573467  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.174780 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5178: real time    0.5942
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4619.53       4582.83

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.7626: real time   16.1155


--------------------------------------- Iteration    522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0713
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7092: real time    3.7096
       DOS:  cpu time    0.0020: real time    0.0060
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8383: real time    3.8745

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4773561E+00  (-0.5400054E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.9388665 magnetization 

  free energy =  -0.142905082889E+04  energy without entropy=  -0.142904003437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0654
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6073: real time    3.6076
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7476: real time    3.7687

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9568782E-02  (-0.1057047E-01)
 number of electron     895.9999979 magnetization 
 augmentation part      199.9359613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.3894  2.0699  2.0699  1.9090  1.9090  1.6029  1.2592  1.2592  1.0952  1.0952
  0.8492  0.8492  0.9401  0.9401  0.8524  0.8524  0.7131  0.5933  0.5933  0.1587
  0.5887  0.3424  0.3424  0.4574  0.4574  0.2398  0.3447  0.3447  0.5012  0.5012
  0.3927  0.3927  0.3123  0.3123  0.4598  0.4158  0.4158  0.3802  0.3802

  free energy =  -0.142906039768E+04  energy without entropy=  -0.142904929045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0754
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.3076: real time    3.3079
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4343: real time    3.4776

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4010942E-03  (-0.5586705E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.9363023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.3804  2.0704  1.8811  1.8811  1.7966  1.5687  1.3165  1.3165  1.0341  1.0341
  0.8529  0.8529  0.9463  0.6941  0.6941  0.6423  0.1766  0.5412  0.5412  0.4962
  0.4962  0.4362  0.4362  0.3559  0.3559  0.2309  0.3881  0.3881  0.4366  0.4366
  0.3390  0.3390  0.3128  0.3736  0.3771

  free energy =  -0.142906079877E+04  energy without entropy=  -0.142904969757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    522(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0814
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4534: real time    2.4536
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5264: real time    2.5634

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5611626E-04  (-0.8063052E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.9363023 magnetization 

  free energy =  -0.142906085489E+04  energy without entropy=  -0.142904973084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5554: real time    0.5565
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.98079-16955.32547-17025.38877  -142.06328  -217.49104  -162.60521
  Hartree  2636.35518  2774.07689  2676.96632  -116.62690  -263.79707  -163.10418
  E(xc)   -3994.63601 -3997.73388 -3997.11412    -0.43079     0.75676     0.19302
  Local    2230.38397  1905.87904  2074.90253   256.72475   490.03376   332.12224
  n-local -2696.40340 -2696.40340 -2696.40340     0.00000     0.00000     0.00000
  augment  1407.76200  1407.76200  1407.76200     0.00000     0.00000     0.00000
  Kinetic 10526.12893 10533.59540 10532.41144    -3.98275    -7.00080    -5.37927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.02159    -3.78090    -2.49548    -6.37896     2.50161     1.22661
  in kB     -10.67071    -2.68579    -1.77269    -4.53135     1.77704     0.87133
  external pressure =       -5.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     13.75 kB
  Total+kin.    11.728      12.391      17.119      -2.629       0.765      -0.642


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.06085489 eV

  energy  without entropy=    -1429.04973084  energy(sigma->0) =    -1429.05714687
 
 d Force = 0.4879024E+00[ 0.348E+00, 0.628E+00]  d Energy = 0.4873876E+00 0.515E-03
 d Force = 0.1619490E+02[ 0.137E+02, 0.187E+02]  d Ewald  = 0.1619586E+02-0.959E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.060855  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.662167 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5301: real time    0.6300
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4620.38       4579.03

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4861: real time   15.8523


--------------------------------------- Iteration    523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0707
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7516: real time    3.7519
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8791: real time    3.9135

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4967235E+00  (-0.5713140E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9150746 magnetization 

  free energy =  -0.142955752230E+04  energy without entropy=  -0.142956477149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0786
    SETDIJ:  cpu time    0.0252: real time    0.0302
     EDDAV:  cpu time    3.6348: real time    3.6351
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.8128

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1021727E-01  (-0.1095021E-01)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9096640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.3837  2.0932  1.8568  1.8568  1.7428  1.7428  1.4381  1.4381  1.1279  1.1279
  0.9131  0.9131  0.7722  0.6963  0.6963  0.7271  0.7271  0.1666  0.5368  0.5368
  0.2201  0.4594  0.4594  0.3313  0.3313  0.5828  0.3740  0.3740  0.3281  0.3281
  0.3109  0.3757  0.4066  0.4066  0.4626  0.4626  0.4409

  free energy =  -0.142956773957E+04  energy without entropy=  -0.142957494263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0835
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4056: real time    3.4078
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5481: real time    3.5882

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4364971E-03  (-0.6100935E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9089435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.3692  2.1728  1.8437  1.8437  1.7382  1.7382  1.5349  1.5349  0.9995  0.9995
  1.0853  1.0853  0.7236  0.7236  0.7720  0.7117  0.7117  0.1733  0.2204  0.5555
  0.5555  0.4812  0.4812  0.5449  0.3527  0.3527  0.4617  0.4617  0.3596  0.3596
  0.3201  0.3201  0.3481  0.3481  0.4299  0.4299  0.4347  0.4347

  free energy =  -0.142956817607E+04  energy without entropy=  -0.142957565831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    523(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0636: real time    0.0852
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.4184: real time    2.4186
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5100: real time    2.5325

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2877995E-04  (-0.7602366E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.9089435 magnetization 

  free energy =  -0.142956820485E+04  energy without entropy=  -0.142957558863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0654: real time    0.0654
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5529: real time    0.5581
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.55420-16982.62590-17013.10749  -130.79512  -210.41496  -157.15122
  Hartree  2632.09234  2753.19731  2687.15338  -112.73097  -257.13937  -157.47386
  E(xc)   -3994.19091 -3996.86403 -3996.60923    -0.36226     0.75485     0.39002
  Local    2234.81209  1952.31633  2050.55424   242.69688   475.54419   320.05630
  n-local -2694.35081 -2694.35081 -2694.35081     0.00000     0.00000     0.00000
  augment  1407.89065  1407.89065  1407.89065     0.00000     0.00000     0.00000
  Kinetic 10523.09078 10530.80689 10530.18668    -4.32194    -6.33063    -4.86803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.84154    -5.26103    -3.91406    -5.51341     2.41408     0.95320
  in kB     -11.96353    -3.73722    -2.78038    -3.91650     1.71486     0.67712
  external pressure =       -6.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     12.63 kB
  Total+kin.    10.757      11.013      16.133      -2.183       0.861      -0.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.56820485 eV

  energy  without entropy=    -1429.57558863  energy(sigma->0) =    -1429.57066611
 
 d Force = 0.5080914E+00[ 0.367E+00, 0.649E+00]  d Energy = 0.5073500E+00 0.741E-03
 d Force = 0.1659126E+02[ 0.140E+02, 0.191E+02]  d Ewald  = 0.1659235E+02-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1293


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9936
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.568205  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.169517 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5310: real time    0.6267
    FEWALD:  cpu time    0.0091: real time    0.0093

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4620.09       4582.69

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time   15.6620: real time   15.9937


--------------------------------------- Iteration    524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0633
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7680: real time    3.7684
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8937: real time    3.9236

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5074864E+00  (-0.6686471E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8863589 magnetization 

  free energy =  -0.143007566250E+04  energy without entropy=  -0.143009893348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6324: real time    3.6327
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7742: real time    3.8003

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1069365E-01  (-0.1147970E-01)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8801904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.3224  2.3224  1.8738  1.8738  1.6458  1.2904  1.2904  1.1338  1.1338  1.0661
  0.9555  0.9555  0.7498  0.7498  0.5730  0.5730  0.1600  0.6419  0.5840  0.4477
  0.4477  0.5019  0.5019  0.3756  0.3756  0.2479  0.4806  0.4116  0.4116  0.3143
  0.3143  0.3644  0.3644  0.3565  0.3742

  free energy =  -0.143008635615E+04  energy without entropy=  -0.143010955151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0727
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4065: real time    3.4068
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5356: real time    3.5757

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4947072E-03  (-0.6918429E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8814252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.3147  2.3147  1.8524  1.8524  1.7696  1.3664  1.3664  1.1769  1.1769  1.0218
  1.0218  0.9357  0.7393  0.7393  0.5736  0.5736  0.1608  0.6208  0.6208  0.4458
  0.4458  0.5693  0.2458  0.3732  0.3732  0.5117  0.4404  0.4404  0.4125  0.4125
  0.3181  0.3452  0.3452  0.3989  0.3486  0.3643

  free energy =  -0.143008685086E+04  energy without entropy=  -0.143011036917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    524(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0639
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4843: real time    2.4846
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.5517: real time    2.5755

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.2144337E-04  (-0.9214076E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8814252 magnetization 

  free energy =  -0.143008687230E+04  energy without entropy=  -0.143011018983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5566: real time    0.5570
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.40528-17009.57543-17001.14551  -120.75498  -204.29265  -151.91065
  Hartree  2627.60022  2732.43895  2696.58921  -109.15451  -250.72102  -151.48457
  E(xc)   -3993.75209 -3995.99134 -3996.12011    -0.29786     0.76753     0.59974
  Local    2239.65713  1998.12373  2027.09585   230.10121   462.10893   307.72704
  n-local -2692.09998 -2692.09998 -2692.09998     0.00000     0.00000     0.00000
  augment  1407.98868  1407.98868  1407.98868     0.00000     0.00000     0.00000
  Kinetic 10519.96526 10527.84828 10527.84720    -4.60750    -5.66307    -4.30812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.67753    -6.89858    -5.47613    -4.71364     2.19972     0.62345
  in kB     -13.26774    -4.90046    -3.89002    -3.34837     1.56259     0.44287
  external pressure =       -7.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     11.45 kB
  Total+kin.     9.740       9.551      15.044      -1.796       0.884      -0.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.08687230 eV

  energy  without entropy=    -1430.11018983  energy(sigma->0) =    -1430.09464481
 
 d Force = 0.5192008E+00[ 0.377E+00, 0.662E+00]  d Energy = 0.5186675E+00 0.533E-03
 d Force = 0.1683753E+02[ 0.143E+02, 0.194E+02]  d Ewald  = 0.1683870E+02-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9935
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.086872  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.688185 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5307: real time    0.6663
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4618.27       4585.22

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.7010: real time   16.0424


--------------------------------------- Iteration    525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0849
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7540: real time    3.7543
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8797: real time    3.9320

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5120924E+00  (-0.4976197E-02)
 number of electron     895.9999767 magnetization 
 augmentation part      199.8545134 magnetization 

  free energy =  -0.143059894326E+04  energy without entropy=  -0.143063423589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0824
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6729: real time    3.6732
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8540

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9182366E-02  (-0.9900001E-02)
 number of electron     895.9999767 magnetization 
 augmentation part      199.8517469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.3352  2.3352  1.9833  1.9833  1.7239  1.3719  1.3719  1.2376  1.2376  1.0957
  1.0957  0.9143  0.6422  0.6422  0.7464  0.7464  0.5571  0.5571  0.1577  0.6110
  0.5418  0.5418  0.3935  0.3935  0.4355  0.4355  0.4874  0.4874  0.4245  0.4245
  0.2766  0.2766  0.3596  0.3596  0.3785  0.3348  0.3348  0.3550

  free energy =  -0.143060812562E+04  energy without entropy=  -0.143064336614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0737
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.3668: real time    3.3670
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5045: real time    3.5315

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3934620E-03  (-0.5333349E-03)
 number of electron     895.9999767 magnetization 
 augmentation part      199.8520540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.3290  2.3290  1.9944  1.9944  1.7228  1.3841  1.3841  1.2637  1.2637  1.0757
  1.0757  0.8697  0.8697  0.5987  0.5987  0.7626  0.6228  0.6228  0.1606  0.4260
  0.4260  0.5994  0.5994  0.6133  0.4473  0.4473  0.3812  0.3812  0.4474  0.4474
  0.4132  0.4132  0.2976  0.2976  0.3604  0.3604  0.3332  0.3332  0.3686

  free energy =  -0.143060851909E+04  energy without entropy=  -0.143064386908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    525(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0751
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2441: real time    2.2443
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3174: real time    2.3476

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3309314E-04  (-0.5795398E-04)
 number of electron     895.9999767 magnetization 
 augmentation part      199.8520540 magnetization 

  free energy =  -0.143060855218E+04  energy without entropy=  -0.143064390408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.55377-17035.83440-16989.67774  -111.94637  -199.21006  -146.87865
  Hartree  2623.14021  2712.01420  2705.16413  -106.28751  -244.95241  -145.22704
  E(xc)   -3993.30744 -3995.12055 -3995.63633    -0.24331     0.79519     0.81638
  Local    2244.78813  2042.84747  2004.96626   219.30305   450.28829   295.21712
  n-local -2689.82541 -2689.82541 -2689.82541     0.00000     0.00000     0.00000
  augment  1408.10259  1408.10259  1408.10259     0.00000     0.00000     0.00000
  Kinetic 10516.86484 10524.89799 10525.47682    -4.78400    -5.00933    -3.66747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.42233    -8.54959    -7.06117    -3.95814     1.91168     0.26033
  in kB     -14.50717    -6.07327    -5.01596    -2.81170     1.35797     0.18493
  external pressure =       -8.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     10.27 kB
  Total+kin.     8.752       8.113      13.937      -1.451       0.866      -0.508


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.60855218 eV

  energy  without entropy=    -1430.64390408  energy(sigma->0) =    -1430.62033615
 
 d Force = 0.5221646E+00[ 0.379E+00, 0.665E+00]  d Energy = 0.5216799E+00 0.485E-03
 d Force = 0.1693831E+02[ 0.143E+02, 0.195E+02]  d Ewald  = 0.1693954E+02-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1226


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9934
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.608552  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.209865 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5324: real time    0.6816
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4618.83       4586.06

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.4614: real time   15.8486


--------------------------------------- Iteration    526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7535: real time    3.7539
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8800: real time    3.9070

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5066367E+00  (-0.5091434E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8294572 magnetization 

  free energy =  -0.143111515580E+04  energy without entropy=  -0.143115789546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0670
    SETDIJ:  cpu time    0.0255: real time    0.0283
     EDDAV:  cpu time    3.6618: real time    3.6622
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8257

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9715626E-02  (-0.1044068E-01)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8229577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.4265  2.2600  2.0030  2.0030  1.5578  1.5578  1.2907  1.2907  0.9792  0.9792
  0.7695  0.7695  0.7994  0.7281  0.7281  0.6562  0.6562  0.4936  0.4936  0.5170
  0.5170  0.2252  0.4080  0.4080  0.3028  0.3028  0.3164  0.3584  0.3584  0.4135
  0.4135  0.4600  0.3733  0.3733  0.4093  0.3818

  free energy =  -0.143112487142E+04  energy without entropy=  -0.143116755609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3899: real time    3.3903
       DOS:  cpu time    0.0019: real time    0.0047
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5244: real time    3.5571

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4386580E-03  (-0.5935844E-03)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8242394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.4267  2.2468  1.9982  1.9982  1.5782  1.5782  1.2823  1.2823  0.9991  0.9991
  0.7656  0.7656  0.8365  0.8365  0.7056  0.7056  0.5139  0.5139  0.6359  0.6359
  0.4611  0.4611  0.2184  0.3858  0.3858  0.3014  0.3014  0.3190  0.4615  0.3765
  0.3765  0.4251  0.4251  0.3802  0.3802  0.3669  0.4032

  free energy =  -0.143112531008E+04  energy without entropy=  -0.143116800317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    526(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0944
    SETDIJ:  cpu time    0.0254: real time    0.0266
     EDDAV:  cpu time    2.3622: real time    2.3628
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4235: real time    2.4860

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4242369E-04  (-0.7403546E-04)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8242394 magnetization 

  free energy =  -0.143112535250E+04  energy without entropy=  -0.143116807187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5592: real time    0.5597
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0645: real time    0.0656
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0018
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.01751-17061.06607-16978.88830  -104.34713  -195.24201  -142.04137
  Hartree  2618.27629  2692.58397  2713.34294  -103.51598  -239.71452  -138.99465
  E(xc)   -3992.88003 -3994.27344 -3995.17375    -0.19657     0.83768     1.04464
  Local    2250.72001  2085.55374  1983.92141   209.62828   440.03312   282.87599
  n-local -2687.46966 -2687.46966 -2687.46966     0.00000     0.00000     0.00000
  augment  1408.19968  1408.19968  1408.19968     0.00000     0.00000     0.00000
  Kinetic 10513.80222 10521.89573 10523.05374    -4.84392    -4.38182    -2.98727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.00048   -10.20754    -8.64543    -3.27534     1.53246    -0.10266
  in kB     -15.62822    -7.25101    -6.14135    -2.32666     1.08859    -0.07293
  external pressure =       -9.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      9.13 kB
  Total+kin.     7.844       6.706      12.825      -1.161       0.791      -0.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.12535250 eV

  energy  without entropy=    -1431.16807187  energy(sigma->0) =    -1431.13959229
 
 d Force = 0.5171025E+00[ 0.373E+00, 0.661E+00]  d Energy = 0.5168003E+00 0.302E-03
 d Force = 0.1690420E+02[ 0.143E+02, 0.195E+02]  d Ewald  = 0.1690545E+02-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1496


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9935
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.125353  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.726665 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5315: real time    0.6207
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4622.62       4588.17

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.5750: real time   15.9447


--------------------------------------- Iteration    527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1328
    SETDIJ:  cpu time    0.0263: real time    0.0270
     EDDAV:  cpu time    3.7535: real time    3.7539
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8794: real time    3.9779

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4933021E+00  (-0.5771009E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.7993876 magnetization 

  free energy =  -0.143161861216E+04  energy without entropy=  -0.143166393459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6715: real time    3.6717
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8332

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1035957E-01  (-0.1105194E-01)
 number of electron     895.9999799 magnetization 
 augmentation part      199.7961992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.3931  2.2818  1.9331  1.8345  1.8345  1.5258  1.5258  1.3200  1.0454  1.0454
  0.8224  0.8224  0.8666  0.8666  0.7326  0.7326  0.5290  0.5290  0.6382  0.6382
  0.4501  0.4501  0.2411  0.2411  0.5241  0.5241  0.4103  0.4103  0.4684  0.4150
  0.4150  0.3694  0.3694  0.3042  0.3240  0.3775  0.3775  0.3965  0.3742

  free energy =  -0.143162897173E+04  energy without entropy=  -0.143167457086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0713
    SETDIJ:  cpu time    0.0299: real time    0.0300
     EDDAV:  cpu time    3.4803: real time    3.4807
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6260: real time    3.6520

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5039788E-03  (-0.6047729E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.7963703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.3050  2.3050  2.0380  2.0380  1.4107  1.4107  1.3205  1.3205  0.9744  0.9744
  0.7874  0.7874  0.8744  0.6361  0.6361  0.4593  0.4593  0.5521  0.5521  0.4961
  0.4961  0.2379  0.2379  0.4015  0.4015  0.5012  0.3170  0.4173  0.3970  0.3970
  0.3886  0.3886  0.3568  0.3568  0.3645

  free energy =  -0.143162947571E+04  energy without entropy=  -0.143167499171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    527(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0752
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2617: real time    2.2619
       DOS:  cpu time    0.0020: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.3387: real time    2.3693

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3752279E-04  (-0.6702642E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.7963703 magnetization 

  free energy =  -0.143162951323E+04  energy without entropy=  -0.143167510291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5641: real time    0.5644
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.81310-17084.94330-16968.96509   -97.91079  -192.45005  -137.38090
  Hartree  2613.51789  2674.00280  2721.03756  -101.21967  -235.38228  -132.75166
  E(xc)   -3992.47516 -3993.46259 -3994.73214    -0.15996     0.89622     1.27861
  Local    2256.96595  2126.10566  1964.29889   201.43012   431.84255   270.61949
  n-local -2685.14749 -2685.14749 -2685.14749     0.00000     0.00000     0.00000
  augment  1408.29556  1408.29556  1408.29556     0.00000     0.00000     0.00000
  Kinetic 10510.88028 10518.97583 10520.61420    -4.77697    -3.80331    -2.26799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.40754   -11.80502   -10.22999    -2.63728     1.10313    -0.50244
  in kB     -16.62774    -8.38579    -7.26696    -1.87341     0.78362    -0.35691
  external pressure =      -10.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      8.04 kB
  Total+kin.     7.021       5.382      11.705      -0.902       0.681      -0.433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.62951323 eV

  energy  without entropy=    -1431.67510291  energy(sigma->0) =    -1431.64470979
 
 d Force = 0.5044756E+00[ 0.360E+00, 0.649E+00]  d Energy = 0.5041607E+00 0.315E-03
 d Force = 0.1674848E+02[ 0.141E+02, 0.194E+02]  d Ewald  = 0.1674965E+02-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1289


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9936
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.629513  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.230826 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5293: real time    0.5928
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4625.86       4590.98

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.6040: real time   15.9916


--------------------------------------- Iteration    528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1234
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.7723: real time    3.7727
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9005: real time    3.9872

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4717236E+00  (-0.7184481E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7762645 magnetization 

  free energy =  -0.143210119926E+04  energy without entropy=  -0.143214532306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0730
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6448: real time    3.6452
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7725: real time    3.8114

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1241590E-01  (-0.1309609E-01)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7722561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.3053  2.3053  2.0753  2.0753  1.5776  1.4052  1.4052  1.1678  1.0001  1.0001
  0.8386  0.8386  0.8458  0.8458  0.5760  0.5760  0.4559  0.4559  0.6126  0.6060
  0.2377  0.2377  0.4020  0.4020  0.4953  0.4953  0.4678  0.4678  0.4304  0.4304
  0.3802  0.3802  0.3240  0.3437  0.3437  0.3973  0.3657

  free energy =  -0.143211361516E+04  energy without entropy=  -0.143215793671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0677
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4275: real time    3.4279
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5655: real time    3.5906

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5950045E-03  (-0.6899230E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7716790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2985  2.2985  2.0836  2.0836  1.7351  1.4196  1.4196  1.1260  1.0199  1.0199
  0.8529  0.8529  0.8879  0.8879  0.6007  0.6007  0.2399  0.2399  0.4567  0.4567
  0.3871  0.3871  0.6173  0.5877  0.4846  0.4846  0.5097  0.5097  0.4516  0.4516
  0.4010  0.4010  0.3240  0.3240  0.3507  0.3507  0.3738  0.3909

  free energy =  -0.143211421017E+04  energy without entropy=  -0.143215841445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    528(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0930
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3358: real time    2.3360
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3979: real time    2.4566

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3916892E-04  (-0.7484626E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7716790 magnetization 

  free energy =  -0.143211424934E+04  energy without entropy=  -0.143215847920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5555: real time    0.5559
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.95382-17107.15740-16960.09774   -92.57189  -190.87763  -132.88056
  Hartree  2608.15300  2656.52759  2727.93932   -99.27142  -231.45537  -126.49452
  E(xc)   -3992.09733 -3992.69524 -3994.30992    -0.13578     0.96936     1.52075
  Local    2264.25338  2163.93236  1946.62313   194.48607   425.27302   258.50065
  n-local -2682.92204 -2682.92204 -2682.92204     0.00000     0.00000     0.00000
  augment  1408.40272  1408.40272  1408.40272     0.00000     0.00000     0.00000
  Kinetic 10508.21538 10516.16707 10518.21656    -4.57239    -3.28647    -1.55443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.58018   -13.37641   -11.77944    -2.06541     0.62291    -0.90811
  in kB     -17.46073    -9.50204    -8.36762    -1.46718     0.44249    -0.64508
  external pressure =      -11.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      7.02 kB
  Total+kin.     6.327       4.120      10.599      -0.685       0.533      -0.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.11424934 eV

  energy  without entropy=    -1432.15847920  energy(sigma->0) =    -1432.12899262
 
 d Force = 0.4850709E+00[ 0.340E+00, 0.631E+00]  d Energy = 0.4847361E+00 0.335E-03
 d Force = 0.1648605E+02[ 0.138E+02, 0.191E+02]  d Ewald  = 0.1648713E+02-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1253


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.114249  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.715562 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5267: real time    0.6250
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4628.39       4589.30

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5672: real time   15.9871


--------------------------------------- Iteration    529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0760
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7372: real time    3.7376
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8636: real time    3.9040

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4472628E+00  (-0.6104386E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7540317 magnetization 

  free energy =  -0.143256147298E+04  energy without entropy=  -0.143260002399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0662
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6845: real time    3.6849
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8239: real time    3.8483

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1127052E-01  (-0.1194516E-01)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7506529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.3018  2.2845  2.2845  1.7052  1.7052  1.4857  1.4857  1.0942  1.0942  0.8578
  0.8578  0.8419  0.7100  0.7100  0.4967  0.4967  0.6715  0.6715  0.5154  0.5154
  0.4364  0.4364  0.2608  0.2906  0.2906  0.3994  0.3994  0.3393  0.3393  0.4404
  0.4404  0.3949  0.3949  0.4196  0.3522

  free energy =  -0.143257274349E+04  energy without entropy=  -0.143261152521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0726
    SETDIJ:  cpu time    0.0251: real time    0.0272
     EDDAV:  cpu time    3.3258: real time    3.3262
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4535: real time    3.4934

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.5170887E-03  (-0.6541565E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7516321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.3240  2.2825  2.2825  1.6925  1.6925  1.4831  1.4831  1.1077  1.1077  0.8742
  0.8742  0.8935  0.7008  0.7008  0.5379  0.5379  0.6631  0.6478  0.5315  0.5315
  0.4386  0.4386  0.4046  0.4046  0.2534  0.3005  0.3005  0.3231  0.3231  0.4201
  0.4201  0.4533  0.3946  0.3946  0.3936  0.3817

  free energy =  -0.143257326058E+04  energy without entropy=  -0.143261212270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    529(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0619
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3618: real time    2.3620
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4253: real time    2.4518

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4360708E-04  (-0.7897800E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7516321 magnetization 

  free energy =  -0.143257330419E+04  energy without entropy=  -0.143261213351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5675: real time    0.5678
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.44674-17127.42717-16952.47361   -88.25092  -190.54635  -128.52499
  Hartree  2602.72416  2640.16955  2734.36481   -97.78536  -228.60649  -120.23975
  E(xc)   -3991.74418 -3991.97311 -3993.89886    -0.12226     1.05431     1.76697
  Local    2272.16360  2198.93903  1930.91474   188.84467   421.06207   246.53583
  n-local -2680.88484 -2680.88484 -2680.88484     0.00000     0.00000     0.00000
  augment  1408.54321  1408.54321  1408.54321     0.00000     0.00000     0.00000
  Kinetic 10505.90759 10513.56809 10515.89456    -4.25921    -2.83070    -0.87772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.36868   -14.69672   -13.17146    -1.57307     0.13285    -1.33967
  in kB     -18.02085   -10.43994    -9.35645    -1.11744     0.09437    -0.95165
  external pressure =      -12.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      6.18 kB
  Total+kin.     5.868       3.083       9.591      -0.514       0.371      -0.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.57330419 eV

  energy  without entropy=    -1432.61213351  energy(sigma->0) =    -1432.58624730
 
 d Force = 0.4596189E+00[ 0.314E+00, 0.605E+00]  d Energy = 0.4590549E+00 0.564E-03
 d Force = 0.1613786E+02[ 0.135E+02, 0.188E+02]  d Ewald  = 0.1613876E+02-0.903E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1385


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.573304  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.174617 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5323: real time    0.6200
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36886.92 KBytes
  max/ min on nodes  :       4632.61       4589.58

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5302: real time   15.8593


--------------------------------------- Iteration    530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0958
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7989: real time    3.7993
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9238: real time    3.9844

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4169743E+00  (-0.6205979E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7387603 magnetization 

  free energy =  -0.143299023491E+04  energy without entropy=  -0.143301945204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6412: real time    3.6415
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8136

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1107394E-01  (-0.1178826E-01)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7319628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.3155  2.2815  2.2815  1.8534  1.6934  1.4724  1.4724  1.2200  1.2200  0.9719
  0.9719  0.9769  0.8224  0.8224  0.6635  0.6118  0.6118  0.5292  0.5292  0.4471
  0.4471  0.5097  0.5097  0.5298  0.2356  0.3678  0.3678  0.3034  0.3034  0.2837
  0.4384  0.4384  0.3938  0.3938  0.4129  0.3547  0.3466  0.3466

  free energy =  -0.143300130886E+04  energy without entropy=  -0.143303050842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0677
    SETDIJ:  cpu time    0.0269: real time    0.0278
     EDDAV:  cpu time    3.4562: real time    3.4565
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5872: real time    3.6216

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5295771E-03  (-0.6662211E-03)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7333897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.3063  2.3063  2.3157  1.8812  1.6021  1.4849  1.4849  1.2846  1.2846  1.0057
  0.9212  0.9212  0.8294  0.8294  0.7484  0.7484  0.6616  0.5173  0.5173  0.5299
  0.5299  0.5657  0.4472  0.4472  0.5214  0.3736  0.3736  0.2261  0.4228  0.4228
  0.2831  0.3029  0.3029  0.4044  0.3548  0.3548  0.3490  0.3490  0.3582

  free energy =  -0.143300183844E+04  energy without entropy=  -0.143303122930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    530(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3380: real time    2.3383
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4112: real time    2.4315

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4425686E-04  (-0.7909839E-04)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7333897 magnetization 

  free energy =  -0.143300188269E+04  energy without entropy=  -0.143303123871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5543: real time    0.5547
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.29389-17145.50932-16946.27290   -84.85675  -191.45602  -124.30392
  Hartree  2597.25183  2625.25756  2739.54635   -96.57599  -226.50836  -114.05489
  E(xc)   -3991.43640 -3991.32059 -3993.51477    -0.11520     1.15062     2.01711
  Local    2280.57589  2230.44621  1918.05431   184.23732   418.88195   234.83812
  n-local -2679.04545 -2679.04545 -2679.04545     0.00000     0.00000     0.00000
  augment  1408.67890  1408.67890  1408.67890     0.00000     0.00000     0.00000
  Kinetic 10503.96712 10511.19438 10513.63770    -3.87635    -2.45955    -0.28148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.93349   -15.92978   -14.54734    -1.18697    -0.39137    -1.78505
  in kB     -18.42207   -11.31585   -10.33382    -0.84317    -0.27801    -1.26803
  external pressure =      -13.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      5.42 kB
  Total+kin.     5.532       2.157       8.578      -0.405       0.174      -0.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.00188269 eV

  energy  without entropy=    -1433.03123871  energy(sigma->0) =    -1433.01166803
 
 d Force = 0.4289901E+00[ 0.283E+00, 0.575E+00]  d Energy = 0.4285785E+00 0.412E-03
 d Force = 0.1572812E+02[ 0.131E+02, 0.184E+02]  d Ewald  = 0.1572882E+02-0.699E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.001883  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.603195 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5194: real time    0.6206
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36887.06 KBytes
  max/ min on nodes  :       4638.09       4587.47

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.6197: real time   15.9805


--------------------------------------- Iteration    531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1082
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8036: real time    3.8040
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0604
    MIXING:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.9294: real time    4.0052

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3830071E+00  (-0.6172696E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7197120 magnetization 

  free energy =  -0.143338484554E+04  energy without entropy=  -0.143340014271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0625
    SETDIJ:  cpu time    0.0303: real time    0.0304
     EDDAV:  cpu time    3.6489: real time    3.6492
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8105

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1094235E-01  (-0.1168737E-01)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7161498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.2785  2.2785  2.0213  1.6510  1.5210  1.4009  1.2495  1.2495  1.1925  0.9213
  0.9213  0.9164  0.9164  0.7611  0.7611  0.7538  0.4891  0.4891  0.4183  0.4183
  0.4748  0.4748  0.5418  0.5418  0.4853  0.4853  0.2553  0.2553  0.2927  0.2927
  0.4158  0.4158  0.3922  0.3548  0.3548  0.3381

  free energy =  -0.143339578789E+04  energy without entropy=  -0.143341143727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4208: real time    3.4211
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5499: real time    3.5779

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5067047E-03  (-0.6835931E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7164915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.2704  2.2704  2.0324  1.7493  1.6456  1.2508  1.2508  1.2455  1.2455  0.9661
  0.9661  0.9605  0.9605  0.7912  0.7912  0.7144  0.5154  0.5154  0.5838  0.5838
  0.4458  0.4458  0.4980  0.4980  0.4808  0.4808  0.2510  0.2510  0.4183  0.4183
  0.3381  0.3381  0.3083  0.3083  0.3919  0.3402  0.3402

  free energy =  -0.143339629460E+04  energy without entropy=  -0.143341169220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    531(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0641
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.4308: real time    2.4310
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5041: real time    2.5231

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.5240468E-04  (-0.8502680E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7164915 magnetization 

  free energy =  -0.143339634700E+04  energy without entropy=  -0.143341194281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5533: real time    0.5536
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.49209-17161.20263-16941.66458   -82.28939  -193.58331  -120.21305
  Hartree  2591.36290  2612.00291  2743.73875   -95.45191  -225.26597  -108.18051
  E(xc)   -3991.19521 -3990.76176 -3993.16889    -0.10904     1.25209     2.26662
  Local    2289.81018  2257.99753  1907.93955   180.41178   418.80837   223.64153
  n-local -2677.45753 -2677.45753 -2677.45753     0.00000     0.00000     0.00000
  augment  1408.76638  1408.76638  1408.76638     0.00000     0.00000     0.00000
  Kinetic 10502.39549 10509.06606 10511.43553    -3.45674    -2.15680     0.19993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.44136   -17.22052   -16.04226    -0.89531    -0.94562    -2.28548
  in kB     -18.78284   -12.23274   -11.39575    -0.63599    -0.67173    -1.62351
  external pressure =      -14.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      4.63 kB
  Total+kin.     5.200       1.241       7.462      -0.345      -0.060      -0.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39634700 eV

  energy  without entropy=    -1433.41194281  energy(sigma->0) =    -1433.40154560
 
 d Force = 0.3946163E+00[ 0.248E+00, 0.541E+00]  d Energy = 0.3944643E+00 0.152E-03
 d Force = 0.1528285E+02[ 0.126E+02, 0.179E+02]  d Ewald  = 0.1528332E+02-0.472E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1167


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.396347  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.997660 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5307: real time    0.6262
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36879.61 KBytes
  max/ min on nodes  :       4636.97       4588.31

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7096: real time   16.0827


--------------------------------------- Iteration    532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0586
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8377: real time    3.8381
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9651: real time    3.9863

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3466791E+00  (-0.6238719E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7023546 magnetization 

  free energy =  -0.143374297374E+04  energy without entropy=  -0.143374121405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0766
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6060: real time    3.6063
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7418: real time    3.7780

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1093795E-01  (-0.1173931E-01)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7001159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2670  2.2670  1.9540  1.8711  1.6494  1.2986  1.2986  1.1202  1.1202  1.1817
  1.1817  1.0633  1.0633  0.8124  0.8124  0.7718  0.6345  0.6345  0.4960  0.4960
  0.5285  0.5285  0.3465  0.3465  0.5277  0.4936  0.4936  0.2492  0.2646  0.2646
  0.4669  0.4669  0.4081  0.4081  0.3374  0.3374  0.3297  0.3856  0.3856

  free energy =  -0.143375391169E+04  energy without entropy=  -0.143375227861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0623
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5136: real time    3.5144
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6533: real time    3.6720

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4983610E-03  (-0.7361655E-03)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7012648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1367  2.1367  2.0236  1.8444  1.2032  1.2032  1.3556  1.3556  1.1329  1.1329
  1.1587  0.7179  0.7179  0.7011  0.7011  0.5146  0.5146  0.6167  0.4413  0.4413
  0.4778  0.4778  0.2692  0.2692  0.3399  0.3399  0.3033  0.3314  0.3314  0.3791
  0.3791  0.4643  0.4643  0.3869  0.4091

  free energy =  -0.143375441005E+04  energy without entropy=  -0.143375271631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    532(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3851: real time    2.3853
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4559: real time    2.4765

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4923713E-04  (-0.8903963E-04)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7012648 magnetization 

  free energy =  -0.143375445928E+04  energy without entropy=  -0.143375274621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.03035-17174.35823-16938.79801   -80.44226  -196.87886  -116.25665
  Hartree  2585.84738  2599.99135  2747.20402   -94.51365  -225.01320  -102.49645
  E(xc)   -3991.01180 -3990.29765 -3992.84845    -0.10295     1.35224     2.51245
  Local    2299.11273  2281.97534  1900.54970   177.36729   420.94807   212.88001
  n-local -2676.18866 -2676.18866 -2676.18866     0.00000     0.00000     0.00000
  augment  1408.82187  1408.82187  1408.82187     0.00000     0.00000     0.00000
  Kinetic 10501.23664 10507.27087 10509.32695    -3.03885    -1.90173     0.54802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.84367   -18.41659   -17.56407    -0.73042    -1.49348    -2.81263
  in kB     -19.06862   -13.08238   -12.47678    -0.51886    -1.06091    -1.99798
  external pressure =      -14.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.89 kB
  Total+kin.     4.908       0.445       6.308      -0.354      -0.308      -0.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.75445928 eV

  energy  without entropy=    -1433.75274621  energy(sigma->0) =    -1433.75388826
 
 d Force = 0.3586268E+00[ 0.213E+00, 0.504E+00]  d Energy = 0.3581123E+00 0.514E-03
 d Force = 0.1482705E+02[ 0.122E+02, 0.175E+02]  d Ewald  = 0.1482728E+02-0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.754459  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.355772 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5301: real time    0.5961
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4636.55       4586.48

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.7610: real time   16.0394


--------------------------------------- Iteration    533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0804
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.8573: real time    3.8577
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9850: real time    4.0290

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3122929E+00  (-0.4809425E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6917464 magnetization 

  free energy =  -0.143406670294E+04  energy without entropy=  -0.143404546732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0784
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6389: real time    3.6392
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7824: real time    3.8136

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9148055E-02  (-0.9923254E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6900035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.1071  2.1071  2.0546  1.9517  1.4571  1.3493  1.3493  1.2443  1.2443  1.1457
  1.1457  0.8363  0.8363  0.7663  0.7663  0.5260  0.5260  0.5643  0.5643  0.4242
  0.4242  0.5282  0.5282  0.2947  0.2947  0.3342  0.3342  0.3000  0.3158  0.3158
  0.4450  0.4450  0.4128  0.4128  0.3756  0.3756  0.4054

  free energy =  -0.143407585099E+04  energy without entropy=  -0.143405520174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0669
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4230: real time    3.4234
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0578: real time    0.0609
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5621: real time    3.5869

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4274438E-03  (-0.5901767E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6900457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.1202  2.1202  2.0042  2.0042  1.4726  1.3970  1.3970  1.2028  1.2028  1.1403
  1.1403  0.9176  0.9176  0.7533  0.7533  0.6142  0.6142  0.5180  0.5180  0.5437
  0.5075  0.5075  0.4000  0.4000  0.3254  0.3254  0.3039  0.3039  0.4650  0.4408
  0.4408  0.3193  0.3193  0.3638  0.3638  0.3509  0.3509  0.4043

  free energy =  -0.143407627844E+04  energy without entropy=  -0.143405541949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    533(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0759
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2866: real time    2.2869
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3490: real time    2.3907

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3329174E-04  (-0.6877375E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6900457 magnetization 

  free energy =  -0.143407631173E+04  energy without entropy=  -0.143405553751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5627: real time    0.5631
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0641: real time    0.0658
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0003: real time    0.0020
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.88652-17184.88614-16937.79653   -79.20673  -201.27023  -112.44722
  Hartree  2579.65380  2589.88655  2749.57947   -93.73565  -225.50193   -97.20572
  E(xc)   -3990.87493 -3989.91531 -3992.54312    -0.09553     1.44884     2.75341
  Local    2309.56897  2301.69329  1896.37734   174.97511   424.99597   202.82181
  n-local -2675.23032 -2675.23032 -2675.23032     0.00000     0.00000     0.00000
  augment  1408.88131  1408.88131  1408.88131     0.00000     0.00000     0.00000
  Kinetic 10500.50023 10505.78292 10507.37219    -2.63456    -1.67885     0.73155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.01894   -19.41918   -18.99115    -0.69737    -2.00621    -3.34617
  in kB     -19.19312   -13.79457   -13.49052    -0.49538    -1.42513    -2.37698
  external pressure =      -15.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.26 kB
  Total+kin.     4.744      -0.161       5.201      -0.431      -0.552      -0.739


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.07631173 eV

  energy  without entropy=    -1434.05553751  energy(sigma->0) =    -1434.06938699
 
 d Force = 0.3225647E+00[ 0.178E+00, 0.467E+00]  d Energy = 0.3218524E+00 0.712E-03
 d Force = 0.1438290E+02[ 0.118E+02, 0.170E+02]  d Ewald  = 0.1438288E+02 0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1728


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.076312  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.677624 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5317: real time    0.6801
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4640.77       4583.81

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6196: real time   16.0549


--------------------------------------- Iteration    534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0783
    SETDIJ:  cpu time    0.0260: real time    0.0275
     EDDAV:  cpu time    3.8276: real time    3.8300
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9565: real time    3.9997

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2773952E+00  (-0.5412888E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6845052 magnetization 

  free energy =  -0.143435367368E+04  energy without entropy=  -0.143431442361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6238: real time    3.6243
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.7813

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9377650E-02  (-0.1005992E-01)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6829377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.1262  2.1262  1.7623  1.7623  1.5139  1.5139  1.2183  1.2183  1.3518  1.2803
  1.2803  0.7189  0.7189  0.7609  0.4833  0.4833  0.5181  0.5181  0.6278  0.5971
  0.5428  0.5428  0.3625  0.3625  0.2728  0.3038  0.3038  0.4031  0.4031  0.3451
  0.3451  0.4145  0.4145  0.3196  0.3468

  free energy =  -0.143436305133E+04  energy without entropy=  -0.143432372790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0628
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5125: real time    3.5137
       DOS:  cpu time    0.0019: real time    0.0057
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6460: real time    3.6742

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4039431E-03  (-0.5885452E-03)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6817376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.0846  2.0846  1.7728  1.7728  1.5734  1.5734  1.3722  1.2996  1.2996  1.1560
  1.1560  0.7776  0.7776  0.7938  0.6061  0.6061  0.6244  0.4983  0.4983  0.5568
  0.5568  0.4287  0.4287  0.5192  0.3032  0.3032  0.2710  0.3579  0.3579  0.4001
  0.4001  0.3132  0.3132  0.4232  0.4007  0.3568

  free energy =  -0.143436345527E+04  energy without entropy=  -0.143432403459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    534(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.3162: real time    2.3164
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3889: real time    2.4076

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2110271E-04  (-0.7325131E-04)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6817376 magnetization 

  free energy =  -0.143436347638E+04  energy without entropy=  -0.143432398375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5652: real time    0.5653
    STRESS:  cpu time    0.2064: real time    0.2064
    FORCOR:  cpu time    0.0656: real time    0.0658
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.03521-17192.75853-16938.75012   -78.47526  -206.66142  -108.80703
  Hartree  2573.79795  2581.06950  2750.55092   -93.20636  -226.95736   -92.34677
  E(xc)   -3990.78551 -3989.62515 -3992.25568    -0.07917     1.53420     2.98576
  Local    2320.03186  2317.64136  1895.74915   173.27417   431.05895   193.54404
  n-local -2674.57117 -2674.57117 -2674.57117     0.00000     0.00000     0.00000
  augment  1408.93569  1408.93569  1408.93569     0.00000     0.00000     0.00000
  Kinetic 10500.13518 10504.59982 10505.57965    -2.27268    -1.46059     0.74342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.12270   -20.33996   -20.39304    -0.75930    -2.48622    -3.88058
  in kB     -19.26683   -14.44866   -14.48637    -0.53938    -1.76611    -2.75660
  external pressure =      -16.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.68 kB
  Total+kin.     4.600      -0.657       4.092      -0.549      -0.796      -0.905


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.36347638 eV

  energy  without entropy=    -1434.32398375  energy(sigma->0) =    -1434.35031217
 
 d Force = 0.2878505E+00[ 0.144E+00, 0.431E+00]  d Energy = 0.2871646E+00 0.686E-03
 d Force = 0.1397494E+02[ 0.114E+02, 0.166E+02]  d Ewald  = 0.1397470E+02 0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.363476  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.964789 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5255: real time    0.6307
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4642.45       4581.00

    ORTHCH:  cpu time    0.2657: real time    0.2657
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7058: real time   16.0031


--------------------------------------- Iteration    535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0579
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8309: real time    3.8313
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9569: real time    3.9789

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2447395E+00  (-0.6513096E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6786342 magnetization 

  free energy =  -0.143460819476E+04  energy without entropy=  -0.143455263646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6321: real time    3.6325
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7792: real time    3.8035

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1023727E-01  (-0.1091024E-01)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6773410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.1159  2.1159  1.7368  1.7368  1.7606  1.7606  1.3012  1.3012  1.2289  1.0784
  1.0784  1.0312  1.0312  0.7623  0.7623  0.4990  0.4990  0.5956  0.5956  0.6401
  0.5370  0.5370  0.3919  0.3919  0.5548  0.2643  0.4247  0.4247  0.4070  0.4070
  0.3499  0.3499  0.3374  0.3374  0.3155  0.3155  0.3263  0.3542

  free energy =  -0.143461843203E+04  energy without entropy=  -0.143456294332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0700
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3940: real time    3.3943
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5259: real time    3.5598

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4810870E-03  (-0.5993410E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6775670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.1302  2.1302  1.7821  1.7821  1.7101  1.7101  1.3186  1.3186  1.2797  1.0454
  1.0454  1.0417  1.0417  0.6681  0.6681  0.7086  0.7086  0.4991  0.4991  0.6938
  0.5312  0.5312  0.5928  0.3555  0.3555  0.5485  0.2686  0.3038  0.3038  0.3533
  0.3533  0.3146  0.3146  0.4091  0.4091  0.3718  0.3718  0.4082  0.3663

  free energy =  -0.143461891311E+04  energy without entropy=  -0.143456357121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    535(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3146: real time    2.3149
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3880: real time    2.4140

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5236072E-04  (-0.6788156E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6775670 magnetization 

  free energy =  -0.143461896547E+04  energy without entropy=  -0.143456356645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0419
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.44333-17198.01124-16941.71129   -78.14349  -212.93694  -105.36636
  Hartree  2567.78958  2574.14615  2750.38638   -92.57239  -229.02868   -87.86140
  E(xc)   -3990.73306 -3989.41497 -3991.97567    -0.05452     1.61195     3.19902
  Local    2331.12863  2329.42630  1898.58489   171.79025   438.69934   185.01219
  n-local -2674.20313 -2674.20313 -2674.20313     0.00000     0.00000     0.00000
  augment  1408.99662  1408.99662  1408.99662     0.00000     0.00000     0.00000
  Kinetic 10500.09811 10503.67400 10503.96765    -1.97599    -1.25740     0.61302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.99805   -21.01776   -21.58604    -0.95615    -2.91174    -4.40353
  in kB     -19.17829   -14.93014   -15.33382    -0.67921    -2.06838    -3.12808
  external pressure =      -16.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.26 kB
  Total+kin.     4.590      -0.931       3.112      -0.734      -1.028      -1.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.61896547 eV

  energy  without entropy=    -1434.56356645  energy(sigma->0) =    -1434.60049913
 
 d Force = 0.2558930E+00[ 0.114E+00, 0.398E+00]  d Energy = 0.2554891E+00 0.404E-03
 d Force = 0.1362207E+02[ 0.111E+02, 0.162E+02]  d Ewald  = 0.1362164E+02 0.428E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1340


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.618965  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.220278 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5275: real time    0.6267
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4647.80       4577.06

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5968: real time   15.9089


--------------------------------------- Iteration    536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0735
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8125: real time    3.8129
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9397: real time    3.9778

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2173762E+00  (-0.6046452E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6768763 magnetization 

  free energy =  -0.143483628927E+04  energy without entropy=  -0.143476899138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6513: real time    3.6517
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8111

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9236521E-02  (-0.9983482E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6741356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.1338  2.1338  1.9608  1.9608  1.5562  1.2815  1.2815  1.1082  1.1082  1.1710
  1.0274  1.0274  0.5892  0.5892  0.7172  0.7172  0.6500  0.6500  0.4347  0.4347
  0.3115  0.3115  0.2273  0.4690  0.4690  0.4873  0.4833  0.4833  0.3738  0.3738
  0.4077  0.4077  0.3371  0.3090  0.3090  0.2956

  free energy =  -0.143484552579E+04  energy without entropy=  -0.143477821709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0693
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3689: real time    3.3691
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5086: real time    3.5340

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4346778E-03  (-0.5742753E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6745639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.1166  1.9973  1.9973  2.0214  1.5453  1.3258  1.3258  1.2362  1.0839  1.0839
  1.0491  1.0491  0.7621  0.7621  0.5971  0.5971  0.6434  0.6434  0.5030  0.5030
  0.4169  0.4169  0.2212  0.2980  0.2980  0.2968  0.2968  0.3334  0.3334  0.3995
  0.3995  0.4831  0.4831  0.4860  0.4075  0.4075  0.4225

  free energy =  -0.143484596046E+04  energy without entropy=  -0.143477865411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    536(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3464: real time    2.3467
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4203: real time    2.4373

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4209575E-04  (-0.6991968E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6745639 magnetization 

  free energy =  -0.143484600256E+04  energy without entropy=  -0.143477875790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5522: real time    0.5523
    STRESS:  cpu time    0.2013: real time    0.2014
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0421: real time    0.0423
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.07313-17200.74269-16946.69130   -78.11127  -219.96563  -102.15976
  Hartree  2561.54776  2568.61878  2749.04361   -92.06418  -231.84492   -83.75609
  E(xc)   -3990.71933 -3989.29078 -3991.71506    -0.01854     1.67647     3.38822
  Local    2342.67242  2337.41734  1904.65321   170.68314   447.95585   177.24386
  n-local -2674.04232 -2674.04232 -2674.04232     0.00000     0.00000     0.00000
  augment  1409.04842  1409.04842  1409.04842     0.00000     0.00000     0.00000
  Kinetic 10500.37092 10502.96212 10502.56634    -1.72854    -1.07017     0.37991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.82675   -21.66061   -22.76859    -1.23939    -3.24841    -4.90385
  in kB     -19.05660   -15.38679   -16.17385    -0.88041    -2.30753    -3.48349
  external pressure =      -16.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.86 kB
  Total+kin.     4.587      -1.135       2.121      -0.950      -1.224      -1.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84600256 eV

  energy  without entropy=    -1434.77875790  energy(sigma->0) =    -1434.82358767
 
 d Force = 0.2271872E+00[ 0.864E-01, 0.368E+00]  d Energy = 0.2270371E+00 0.150E-03
 d Force = 0.1334218E+02[ 0.108E+02, 0.158E+02]  d Ewald  = 0.1334157E+02 0.611E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.846003  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.447315 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5309: real time    0.6986
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4651.03       4573.27

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5935: real time   15.9704


--------------------------------------- Iteration    537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0803
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8385: real time    3.8390
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9780: real time    4.0092

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1914179E+00  (-0.7274109E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6733818 magnetization 

  free energy =  -0.143503737839E+04  energy without entropy=  -0.143496324737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0761
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6571: real time    3.6574
       DOS:  cpu time    0.0020: real time    0.0054
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8011: real time    3.8317

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1003122E-01  (-0.1076317E-01)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6750904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.0717  2.0717  1.9855  1.9855  1.5283  1.3930  1.3930  1.2135  1.0787  1.0787
  1.1087  0.9776  0.9776  0.8414  0.7253  0.7253  0.5953  0.5953  0.6547  0.6547
  0.4437  0.4437  0.2139  0.3201  0.3201  0.2353  0.3700  0.3700  0.4770  0.4770
  0.4605  0.4605  0.4363  0.4363  0.2888  0.2974  0.3561  0.3561  0.3962

  free energy =  -0.143504740961E+04  energy without entropy=  -0.143497309127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0651
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.5060: real time    3.5062
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6478: real time    3.6668

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4636242E-03  (-0.6138717E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6732071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.0277  2.0277  1.8606  1.5109  1.4371  1.4371  1.3608  1.1928  1.1928  1.1548
  1.0259  1.0259  0.7411  0.7411  0.7229  0.7229  0.5044  0.5044  0.5691  0.5691
  0.2187  0.2352  0.3109  0.3109  0.4510  0.4510  0.4837  0.4837  0.2716  0.3837
  0.3837  0.3302  0.3302  0.4061  0.4061

  free energy =  -0.143504787323E+04  energy without entropy=  -0.143497359696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    537(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0741: real time    0.1022
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.4268: real time    2.4290
       DOS:  cpu time    0.0019: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    2.5285: real time    2.5611

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3828536E-04  (-0.8452730E-04)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6732071 magnetization 

  free energy =  -0.143504791152E+04  energy without entropy=  -0.143497353214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5567: real time    0.5571
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0633: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.88488-17201.11208-16953.65257   -78.28571  -227.60293   -99.22616
  Hartree  2555.60971  2564.33957  2746.72427   -91.43164  -235.32171   -80.53797
  E(xc)   -3990.73930 -3989.24561 -3991.47141     0.03470     1.72656     3.54729
  Local    2354.15608  2342.01756  1913.81128   169.64969   458.61717   170.81260
  n-local -2674.04702 -2674.04702 -2674.04702     0.00000     0.00000     0.00000
  augment  1409.08916  1409.08916  1409.08916     0.00000     0.00000     0.00000
  Kinetic 10500.84166 10502.37318 10501.33651    -1.56662    -0.89086     0.07548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.60606   -22.21671   -23.84125    -1.59958    -3.47177    -5.32876
  in kB     -18.89984   -15.78182   -16.93583    -1.13628    -2.46620    -3.78533
  external pressure =      -17.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.52 kB
  Total+kin.     4.596      -1.235       1.194      -1.194      -1.368      -1.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.04791152 eV

  energy  without entropy=    -1434.97353214  energy(sigma->0) =    -1435.02311839
 
 d Force = 0.2018322E+00[ 0.623E-01, 0.341E+00]  d Energy = 0.2019090E+00-0.768E-04
 d Force = 0.1314330E+02[ 0.107E+02, 0.156E+02]  d Ewald  = 0.1314258E+02 0.729E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.047912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.649224 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5294: real time    0.6349
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4654.41       4572.00

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.9003: real time   16.2208


--------------------------------------- Iteration    538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0776
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7818: real time    3.7821
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9076: real time    3.9495

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1700929E+00  (-0.6626012E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.6739828 magnetization 

  free energy =  -0.143521796614E+04  energy without entropy=  -0.143514113206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0647
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6607: real time    3.6610
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7991: real time    3.8217

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9428841E-02  (-0.1016106E-01)
 number of electron     895.9999962 magnetization 
 augmentation part      199.6731037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.0667  2.0667  1.8755  1.5352  1.5352  1.4258  1.2887  1.2887  1.2427  1.0847
  1.0847  1.1104  0.8941  0.8941  0.6675  0.6675  0.7106  0.5879  0.5879  0.4943
  0.4943  0.5236  0.4513  0.4513  0.3383  0.3383  0.2513  0.2513  0.2659  0.4028
  0.4028  0.3009  0.3596  0.3596  0.4193  0.4193  0.3926

  free energy =  -0.143522739498E+04  energy without entropy=  -0.143515039963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0613
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5417: real time    3.5421
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6798: real time    3.6965

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3501061E-03  (-0.6241553E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.6732366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.0751  2.0751  1.6777  1.6777  1.6711  1.5356  1.3394  1.3394  1.1506  1.1506
  1.1354  1.1354  0.8833  0.8833  0.7301  0.7301  0.7491  0.5188  0.5188  0.5694
  0.5694  0.5284  0.4633  0.4633  0.2524  0.2524  0.2652  0.3679  0.3679  0.3160
  0.3160  0.3474  0.3474  0.3983  0.3983  0.4216  0.4216  0.3850

  free energy =  -0.143522774508E+04  energy without entropy=  -0.143515081903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    538(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3025: real time    2.3027
       DOS:  cpu time    0.0020: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.3750: real time    2.4029

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.3077541E-05  (-0.8259796E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.6732366 magnetization 

  free energy =  -0.143522774201E+04  energy without entropy=  -0.143515079529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5644: real time    0.5648
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.83943-17199.33248-16962.50789   -78.58173  -235.69610   -96.60700
  Hartree  2548.98513  2561.36048  2742.77765   -90.65554  -239.50633   -77.64943
  E(xc)   -3990.78880 -3989.28119 -3991.25028     0.10690     1.76165     3.66909
  Local    2366.45321  2343.20702  1926.45856   168.58398   470.59170   165.16040
  n-local -2674.20060 -2674.20060 -2674.20060     0.00000     0.00000     0.00000
  augment  1409.08772  1409.08772  1409.08772     0.00000     0.00000     0.00000
  Kinetic 10501.46552 10501.90242 10500.32392    -1.48103    -0.73368    -0.25331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.46872   -22.88811   -24.94240    -2.02742    -3.58276    -5.68025
  in kB     -18.80227   -16.25875   -17.71804    -1.44019    -2.54504    -4.03501
  external pressure =      -17.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.13 kB
  Total+kin.     4.524      -1.383       0.235      -1.459      -1.460      -1.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.22774201 eV

  energy  without entropy=    -1435.15079529  energy(sigma->0) =    -1435.20209310
 
 d Force = 0.1795762E+00[ 0.407E-01, 0.318E+00]  d Energy = 0.1798305E+00-0.254E-03
 d Force = 0.1303098E+02[ 0.106E+02, 0.154E+02]  d Ewald  = 0.1303018E+02 0.799E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.227742  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.829055 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5370: real time    0.6559
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4656.66       4569.33

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7129: real time   16.0608


--------------------------------------- Iteration    539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0649
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8078: real time    3.8083
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9337: real time    3.9638

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1517934E+00  (-0.5736138E-02)
 number of electron     895.9999954 magnetization 
 augmentation part      199.6720346 magnetization 

  free energy =  -0.143537953847E+04  energy without entropy=  -0.143530347199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6690: real time    3.6694
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8157: real time    3.8399

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8231638E-02  (-0.9043438E-02)
 number of electron     895.9999954 magnetization 
 augmentation part      199.6728321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.1109  2.1109  1.7345  1.7345  1.4880  1.4880  1.4088  1.4088  1.1078  1.1078
  0.9539  0.9539  0.7691  0.7691  0.7584  0.5400  0.5400  0.4754  0.4754  0.5701
  0.3962  0.3962  0.3197  0.3197  0.2488  0.2488  0.2946  0.2946  0.5043  0.2971
  0.4506  0.4506  0.3721  0.3794  0.3794

  free energy =  -0.143538777011E+04  energy without entropy=  -0.143531159438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0644
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.5307: real time    3.5311
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6682: real time    3.6889

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3605864E-03  (-0.5873744E-03)
 number of electron     895.9999954 magnetization 
 augmentation part      199.6721981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.1214  2.1214  1.8094  1.8094  1.4025  1.4025  1.4659  1.4118  1.4118  1.0350
  1.0350  0.7829  0.7829  0.7855  0.7855  0.6619  0.6619  0.4893  0.4893  0.5837
  0.3966  0.3966  0.3174  0.3174  0.3965  0.3965  0.2546  0.2546  0.3015  0.3015
  0.2990  0.4500  0.4500  0.4077  0.3628  0.3760

  free energy =  -0.143538813069E+04  energy without entropy=  -0.143531189374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    539(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0321: real time    1.1210
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3639: real time    2.3641
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4235: real time    3.5131

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1974295E-04  (-0.7534108E-04)
 number of electron     895.9999954 magnetization 
 augmentation part      199.6721981 magnetization 

  free energy =  -0.143538811095E+04  energy without entropy=  -0.143531177822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5640: real time    0.5644
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.90331-17195.66240-16973.12090   -78.92410  -244.08806   -94.34108
  Hartree  2542.93501  2559.40495  2737.68511   -89.91545  -244.22075   -75.62534
  E(xc)   -3990.84433 -3989.37817 -3991.04096     0.19115     1.78971     3.74966
  Local    2378.37013  2341.65719  1942.06441   167.60000   483.60995   160.84635
  n-local -2674.46695 -2674.46695 -2674.46695     0.00000     0.00000     0.00000
  augment  1409.09329  1409.09329  1409.09329     0.00000     0.00000     0.00000
  Kinetic 10502.15213 10501.53106 10499.50009    -1.45571    -0.64196    -0.54407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.29551   -23.45250   -25.91739    -2.50411    -3.55112    -5.91448
  in kB     -18.67923   -16.65968   -18.41063    -1.77882    -2.52256    -4.20140
  external pressure =      -17.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.80 kB
  Total+kin.     4.460      -1.426      -0.643      -1.737      -1.478      -1.838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.38811095 eV

  energy  without entropy=    -1435.31177822  energy(sigma->0) =    -1435.36266671
 
 d Force = 0.1603978E+00[ 0.226E-01, 0.298E+00]  d Energy = 0.1603689E+00 0.289E-04
 d Force = 0.1300825E+02[ 0.107E+02, 0.154E+02]  d Ewald  = 0.1300740E+02 0.853E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.388111  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.989424 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5307: real time    0.6216
    FEWALD:  cpu time    0.0094: real time    0.0096

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4660.59       4566.09

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7830: real time   17.1278


--------------------------------------- Iteration    540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0630
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8097: real time    3.8100
       DOS:  cpu time    0.0020: real time    0.0049
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9353: real time    3.9657

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1351032E+00  (-0.5648436E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6751629 magnetization 

  free energy =  -0.143552323391E+04  energy without entropy=  -0.143545014491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0670
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6692: real time    3.6696
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8086: real time    3.8319

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7675030E-02  (-0.8486166E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6739501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.0306  2.0306  1.9145  1.9145  1.5832  1.3731  1.3731  1.4075  1.4075  1.0929
  1.0929  0.8603  0.8603  0.7851  0.7851  0.7246  0.7246  0.4872  0.4872  0.5229
  0.5229  0.3163  0.3163  0.4034  0.4034  0.5064  0.4814  0.4814  0.2615  0.2615
  0.3099  0.3099  0.4554  0.3862  0.3862  0.3044  0.3428  0.3546

  free energy =  -0.143553090894E+04  energy without entropy=  -0.143545793011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0693
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5238: real time    3.5242
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6592: real time    3.6891

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3246283E-03  (-0.5511603E-03)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6738432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.0361  2.0361  1.9211  1.9211  1.5976  1.3767  1.3767  1.4001  1.4001  1.1084
  1.1084  0.9991  0.9991  0.8415  0.7232  0.7232  0.7318  0.6217  0.6217  0.4784
  0.4784  0.5464  0.3193  0.3193  0.4510  0.4510  0.3864  0.3864  0.4608  0.4237
  0.4237  0.2443  0.2579  0.3087  0.3087  0.2938  0.3725  0.3445  0.3510

  free energy =  -0.143553123357E+04  energy without entropy=  -0.143545844733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    540(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0647
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3028: real time    2.3030
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3658: real time    2.3958

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.3042910E-04  (-0.6915854E-04)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6738432 magnetization 

  free energy =  -0.143553120314E+04  energy without entropy=  -0.143545825987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5615: real time    0.5619
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.04826-17190.39603-16985.30942   -79.24611  -252.62328   -92.46446
  Hartree  2536.63252  2558.61515  2731.47679   -89.01684  -249.26976   -74.06362
  E(xc)   -3990.89452 -3989.52054 -3990.84427     0.28515     1.80519     3.79137
  Local    2390.68641  2337.46136  1960.34262   166.39764   497.27179   157.53806
  n-local -2674.73807 -2674.73807 -2674.73807     0.00000     0.00000     0.00000
  augment  1409.10311  1409.10311  1409.10311     0.00000     0.00000     0.00000
  Kinetic 10502.84561 10501.20448 10498.88406    -1.46130    -0.57682    -0.79864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.04469   -23.90202   -26.71666    -3.04147    -3.39289    -5.99727
  in kB     -18.50106   -16.97900   -18.97840    -2.16053    -2.41016    -4.26021
  external pressure =      -18.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.56 kB
  Total+kin.     4.437      -1.366      -1.400      -2.040      -1.430      -1.925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.53120314 eV

  energy  without entropy=    -1435.45825987  energy(sigma->0) =    -1435.50688872
 
 d Force = 0.1436892E+00[ 0.591E-02, 0.281E+00]  d Energy = 0.1430922E+00 0.597E-03
 d Force = 0.1306780E+02[ 0.108E+02, 0.154E+02]  d Ewald  = 0.1306697E+02 0.829E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.531203  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.132516 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5274: real time    0.6328
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4658.48       4565.11

    ORTHCH:  cpu time    0.2639: real time    0.2639
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7356: real time   16.0949


--------------------------------------- Iteration    541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0617
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7503: real time    3.7506
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8756: real time    3.9009

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1195394E+00  (-0.5716134E-02)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6766961 magnetization 

  free energy =  -0.143565077295E+04  energy without entropy=  -0.143558302268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0646
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6705: real time    3.6708
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8067: real time    3.8293

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7837538E-02  (-0.8490418E-02)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6777873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.1661  2.0202  2.0202  1.9275  1.4404  1.4404  1.1481  1.1481  1.1295  1.0184
  1.0184  0.9500  0.9500  0.7298  0.7298  0.6898  0.6087  0.6087  0.4546  0.4546
  0.5491  0.3373  0.3373  0.3987  0.3987  0.4267  0.4267  0.2699  0.2699  0.2905
  0.2905  0.3959  0.3959  0.3297  0.3528  0.4009

  free energy =  -0.143565861049E+04  energy without entropy=  -0.143559079345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4891: real time    3.4895
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6337: real time    3.6553

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3129816E-03  (-0.5480613E-03)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6768753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1360  2.0148  2.0148  1.9832  1.4978  1.4978  1.2041  1.2041  1.0337  1.0337
  1.0532  0.9690  0.9690  0.7845  0.7845  0.6111  0.6111  0.6893  0.4816  0.4816
  0.5614  0.3410  0.3410  0.4055  0.4055  0.2438  0.2438  0.2914  0.2914  0.3959
  0.3959  0.3230  0.4156  0.4156  0.3514  0.4332  0.3985

  free energy =  -0.143565892347E+04  energy without entropy=  -0.143559103207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    541(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0621
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    2.2716: real time    2.2719
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3369: real time    2.3630

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1861100E-04  (-0.6561273E-04)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6768753 magnetization 

  free energy =  -0.143565894208E+04  energy without entropy=  -0.143559113415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.25706-17183.84948-16998.84933   -79.49349  -261.14981   -91.00684
  Hartree  2530.59416  2558.66045  2724.42072   -87.99493  -254.70093   -73.52529
  E(xc)   -3990.92254 -3989.69617 -3990.65655     0.38693     1.80814     3.80044
  Local    2402.93060  2331.27848  1980.81353   165.01863   511.45480   155.87822
  n-local -2675.03001 -2675.03001 -2675.03001     0.00000     0.00000     0.00000
  augment  1409.15028  1409.15028  1409.15028     0.00000     0.00000     0.00000
  Kinetic 10503.41928 10500.93571 10498.47101    -1.47486    -0.55618    -1.02149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.74677   -24.18222   -27.31183    -3.55772    -3.14398    -5.87497
  in kB     -18.28943   -17.17804   -19.40118    -2.52725    -2.23335    -4.17333
  external pressure =      -18.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.42 kB
  Total+kin.     4.433      -1.173      -2.011      -2.315      -1.341      -1.912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.65894208 eV

  energy  without entropy=    -1435.59113415  energy(sigma->0) =    -1435.63633944
 
 d Force = 0.1284292E+00[-0.946E-02, 0.266E+00]  d Energy = 0.1277389E+00 0.690E-03
 d Force = 0.1320250E+02[ 0.110E+02, 0.154E+02]  d Ewald  = 0.1320173E+02 0.780E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.658942  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.260255 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5313: real time    0.6907
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4658.20       4561.59

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5954: real time   15.9291


--------------------------------------- Iteration    542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0582
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7556: real time    3.7560
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8823: real time    3.9046

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1058772E+00  (-0.5290519E-02)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6820359 magnetization 

  free energy =  -0.143576480068E+04  energy without entropy=  -0.143570301549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0673
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6703: real time    3.6707
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0607
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8350

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8217577E-02  (-0.8920189E-02)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6795835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2046  2.1136  2.1136  1.7791  1.5766  1.3499  1.3499  1.1076  1.1076  1.1429
  1.1429  0.9542  0.9542  0.7879  0.7879  0.7755  0.7755  0.6966  0.5869  0.5869
  0.4353  0.4353  0.5279  0.2432  0.3022  0.3022  0.2854  0.2854  0.3602  0.3602
  0.4528  0.4528  0.4755  0.3239  0.4098  0.4098  0.3884  0.3884  0.3515

  free energy =  -0.143577301826E+04  energy without entropy=  -0.143571132140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0597: real time    0.0996
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4432: real time    3.4436
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0604
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5976: real time    3.6399

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3702290E-03  (-0.5303302E-03)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6802171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.1495  2.0753  2.0753  1.7177  1.4638  1.4273  1.4273  1.1010  1.1010  0.9798
  0.9798  0.7779  0.7779  0.8459  0.8459  0.6293  0.4765  0.4765  0.5627  0.5627
  0.5207  0.4563  0.4563  0.2936  0.2936  0.2709  0.2709  0.3959  0.3959  0.3265
  0.3265  0.3289  0.3629  0.4106  0.4106

  free energy =  -0.143577338849E+04  energy without entropy=  -0.143571155053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    542(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0716
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3116: real time    2.3119
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3883: real time    2.4112

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2702564E-04  (-0.6520351E-04)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6802171 magnetization 

  free energy =  -0.143577341551E+04  energy without entropy=  -0.143571169008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0652
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.52316-17176.35194-17013.48129   -79.62143  -269.52253   -89.99042
  Hartree  2524.51351  2559.16423  2716.53036   -86.84682  -259.98206   -73.25657
  E(xc)   -3990.93139 -3989.90660 -3990.48013     0.48317     1.80633     3.77603
  Local    2415.31975  2323.73868  2003.15815   163.31599   525.47204   155.09090
  n-local -2675.31387 -2675.31387 -2675.31387     0.00000     0.00000     0.00000
  augment  1409.20510  1409.20510  1409.20510     0.00000     0.00000     0.00000
  Kinetic 10503.86164 10500.69699 10498.21592    -1.46065    -0.59266    -1.19914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.49990   -24.39888   -27.79724    -4.12974    -2.81889    -5.57920
  in kB     -18.11406   -17.33195   -19.74600    -2.93360    -2.00242    -3.96323
  external pressure =      -18.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.31 kB
  Total+kin.     4.383      -0.928      -2.539      -2.623      -1.216      -1.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77341551 eV

  energy  without entropy=    -1435.71169008  energy(sigma->0) =    -1435.75284037
 
 d Force = 0.1145421E+00[-0.235E-01, 0.253E+00]  d Energy = 0.1144734E+00 0.687E-04
 d Force = 0.1340121E+02[ 0.112E+02, 0.156E+02]  d Ewald  = 0.1340048E+02 0.723E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.773416  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.374728 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5345: real time    0.6239
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4659.75       4558.50

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6290: real time   15.9439


--------------------------------------- Iteration    543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0816
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.6985: real time    3.6988
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8250: real time    3.8722

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9534860E-01  (-0.3776751E-02)
 number of electron     895.9999444 magnetization 
 augmentation part      199.6824563 magnetization 

  free energy =  -0.143586873709E+04  energy without entropy=  -0.143581316339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0672
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6739: real time    3.6743
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8350

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7303870E-02  (-0.8051402E-02)
 number of electron     895.9999444 magnetization 
 augmentation part      199.6805632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.1833  2.1833  1.9588  1.6883  1.6883  1.5286  1.5069  1.2123  1.2123  0.9988
  0.9988  0.9436  0.9436  0.7605  0.7605  0.6223  0.6223  0.6596  0.6596  0.4900
  0.4900  0.2873  0.2873  0.4646  0.4646  0.4804  0.4804  0.2593  0.3791  0.3791
  0.3087  0.3341  0.3341  0.3927  0.3927  0.3531  0.3531

  free energy =  -0.143587604096E+04  energy without entropy=  -0.143582069283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0769
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4621: real time    3.4625
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6094: real time    3.6341

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3124197E-03  (-0.4977848E-03)
 number of electron     895.9999444 magnetization 
 augmentation part      199.6813136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  2.2452  2.2089  1.8568  1.7859  1.7859  1.5398  1.3758  1.2967  1.2967  0.9769
  0.9769  0.9413  0.9413  0.8147  0.8147  0.6763  0.6763  0.6320  0.6320  0.4765
  0.4765  0.5507  0.5507  0.2775  0.2775  0.2557  0.4855  0.4240  0.4240  0.3730
  0.3730  0.3533  0.3533  0.3253  0.3689  0.3689  0.3618  0.3961

  free energy =  -0.143587635338E+04  energy without entropy=  -0.143582072327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    543(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0888
    SETDIJ:  cpu time    0.0255: real time    0.0294
     EDDAV:  cpu time    2.2771: real time    2.2780
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3455: real time    2.3988

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5849564E-05  (-0.6659720E-04)
 number of electron     895.9999444 magnetization 
 augmentation part      199.6813136 magnetization 

  free energy =  -0.143587635923E+04  energy without entropy=  -0.143582081267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5631: real time    0.5635
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.84881-17168.23883-17028.91804   -79.59572  -277.60428   -89.42746
  Hartree  2518.23723  2560.46819  2707.54948   -85.82084  -265.60351   -73.72064
  E(xc)   -3990.93218 -3990.15394 -3990.33461     0.58992     1.79797     3.71851
  Local    2427.94582  2314.73617  2027.27438   161.69564   539.66902   155.58392
  n-local -2675.54578 -2675.54578 -2675.54578     0.00000     0.00000     0.00000
  augment  1409.21517  1409.21517  1409.21517     0.00000     0.00000     0.00000
  Kinetic 10504.12402 10500.46197 10498.07989    -1.45088    -0.66646    -1.33140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.43600   -24.68852   -28.31097    -4.58188    -2.40725    -5.17707
  in kB     -18.06867   -17.53769   -20.11093    -3.25478    -1.71001    -3.67757
  external pressure =      -18.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.13 kB
  Total+kin.     4.194      -0.737      -3.076      -2.844      -1.045      -1.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.87635923 eV

  energy  without entropy=    -1435.82081267  energy(sigma->0) =    -1435.85784371
 
 d Force = 0.1028253E+00[-0.345E-01, 0.240E+00]  d Energy = 0.1029437E+00-0.118E-03
 d Force = 0.1365004E+02[ 0.115E+02, 0.158E+02]  d Ewald  = 0.1364940E+02 0.636E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1317


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.876359  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.477672 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5338: real time    0.6492
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4658.20       4555.41

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5409: real time   15.9238


--------------------------------------- Iteration    544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0804
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7545: real time    3.7549
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8795: real time    3.9240

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8525707E-01  (-0.4073492E-02)
 number of electron     895.9999455 magnetization 
 augmentation part      199.6811782 magnetization 

  free energy =  -0.143596161045E+04  energy without entropy=  -0.143591197861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0614
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6741: real time    3.6744
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8022: real time    3.8294

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8002898E-02  (-0.8690985E-02)
 number of electron     895.9999455 magnetization 
 augmentation part      199.6839618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  2.2953  1.9737  1.8156  1.8156  1.7613  1.7613  1.4747  1.3737  1.0026  0.9427
  0.9427  0.9088  0.9088  0.7693  0.7693  0.4955  0.4955  0.6391  0.5241  0.5241
  0.3881  0.3881  0.2856  0.2856  0.3133  0.3133  0.3573  0.3573  0.4473  0.4473
  0.4664  0.4664  0.3557  0.3801  0.4401

  free energy =  -0.143596961335E+04  energy without entropy=  -0.143591972912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4598: real time    3.4602
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5976: real time    3.6169

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3098254E-03  (-0.5299887E-03)
 number of electron     895.9999455 magnetization 
 augmentation part      199.6830823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  2.2703  2.1059  1.7823  1.7823  1.7860  1.7860  1.5351  1.3404  1.0054  1.0054
  0.9918  0.8287  0.8287  0.8768  0.8768  0.5039  0.5039  0.5406  0.5406  0.5923
  0.2758  0.2758  0.3521  0.3521  0.3911  0.3911  0.4788  0.4788  0.3954  0.3954
  0.3222  0.3222  0.4466  0.3795  0.3795  0.4029

  free energy =  -0.143596992317E+04  energy without entropy=  -0.143592017690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    544(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0736
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    2.2774: real time    2.2777
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3527: real time    2.3843

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.6199502E-05  (-0.6231097E-04)
 number of electron     895.9999455 magnetization 
 augmentation part      199.6830823 magnetization 

  free energy =  -0.143596992937E+04  energy without entropy=  -0.143592013115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5619: real time    0.5623
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.24294-17159.83837-17044.85421   -79.39511  -285.27049   -89.31967
  Hartree  2512.23419  2561.76074  2697.94875   -84.57288  -271.13987   -74.82756
  E(xc)   -3990.89980 -3990.41324 -3990.19125     0.69508     1.78320     3.64021
  Local    2440.32900  2305.41612  2052.46348   159.71991   553.43146   157.34587
  n-local -2675.74562 -2675.74562 -2675.74562     0.00000     0.00000     0.00000
  augment  1409.24274  1409.24274  1409.24274     0.00000     0.00000     0.00000
  Kinetic 10504.29499 10500.33070 10498.08115    -1.40604    -0.75808    -1.46274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.41891   -24.87842   -28.68645    -4.95903    -1.95377    -4.62390
  in kB     -18.05653   -17.67259   -20.37765    -3.52269    -1.38788    -3.28462
  external pressure =      -18.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.01 kB
  Total+kin.     3.966      -0.483      -3.499      -3.016      -0.855      -1.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.96992937 eV

  energy  without entropy=    -1435.92013115  energy(sigma->0) =    -1435.95332997
 
 d Force = 0.9380299E-01[-0.430E-01, 0.231E+00]  d Energy = 0.9357014E-01 0.233E-03
 d Force = 0.1393062E+02[ 0.118E+02, 0.160E+02]  d Ewald  = 0.1393009E+02 0.532E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1403


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0206

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.969929  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.571242 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5375: real time    0.6458
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36841.78 KBytes
  max/ min on nodes  :       4656.66       4551.75

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5836: real time   15.9467


--------------------------------------- Iteration    545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0745
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7145: real time    3.7149
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8803

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7764145E-01  (-0.4532969E-02)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6877584 magnetization 

  free energy =  -0.143604756462E+04  energy without entropy=  -0.143600164526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1043
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6579: real time    3.6582
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7885: real time    3.8601

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8183096E-02  (-0.8903007E-02)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6842665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.1733  2.1733  1.9362  1.9362  1.7836  1.7836  1.5546  1.2507  1.0682  1.0682
  0.9688  0.9688  0.8654  0.8654  0.7996  0.5980  0.5980  0.4996  0.4996  0.4590
  0.4590  0.5481  0.2804  0.2804  0.4668  0.4668  0.3738  0.3738  0.3043  0.3043
  0.3790  0.3790  0.3272  0.3662  0.4278  0.4775  0.4775  0.4662

  free energy =  -0.143605574772E+04  energy without entropy=  -0.143601041943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0757
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4861: real time    3.4864
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0603
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6147: real time    3.6546

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3291195E-03  (-0.5207151E-03)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6856575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2082  2.2082  1.9213  1.9213  1.8275  1.8275  1.5725  1.2534  1.0741  1.0741
  0.9759  0.9759  0.8652  0.8652  0.7999  0.6300  0.6300  0.5104  0.5104  0.4751
  0.4751  0.5418  0.5418  0.2894  0.2894  0.5146  0.3002  0.3002  0.3430  0.3430
  0.3691  0.3691  0.4271  0.4271  0.4818  0.3607  0.3761  0.4139  0.4139

  free energy =  -0.143605607684E+04  energy without entropy=  -0.143601069879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    545(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3171: real time    2.3174
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3856: real time    2.4160

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2057722E-04  (-0.5941018E-04)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6856575 magnetization 

  free energy =  -0.143605609741E+04  energy without entropy=  -0.143601087685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.71889-17151.46468-17060.97468   -79.00880  -292.40862   -89.65990
  Hartree  2506.46221  2563.19728  2687.81805   -83.31563  -276.45459   -76.46374
  E(xc)   -3990.83876 -3990.68009 -3990.06596     0.79497     1.76761     3.54351
  Local    2452.61872  2296.02859  2078.36715   157.57630   566.47872   160.24141
  n-local -2675.96720 -2675.96720 -2675.96720     0.00000     0.00000     0.00000
  augment  1409.28024  1409.28024  1409.28024     0.00000     0.00000     0.00000
  Kinetic 10504.31116 10500.20721 10498.15175    -1.31636    -0.87372    -1.59692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.48401   -25.03013   -29.02212    -5.26951    -1.49061    -3.93564
  in kB     -18.10277   -17.78036   -20.61610    -3.74324    -1.05886    -2.79571
  external pressure =      -18.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.14 kB
  Total+kin.     3.677      -0.216      -3.874      -3.148      -0.663      -1.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05609741 eV

  energy  without entropy=    -1436.01087685  energy(sigma->0) =    -1436.04102389
 
 d Force = 0.8670609E-01[-0.500E-01, 0.223E+00]  d Energy = 0.8616804E-01 0.538E-03
 d Force = 0.1422345E+02[ 0.122E+02, 0.163E+02]  d Ewald  = 0.1422303E+02 0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.056097  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.657410 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5379: real time    0.6001
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36838.27 KBytes
  max/ min on nodes  :       4656.09       4548.23

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5707: real time   15.8921


--------------------------------------- Iteration    546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0705
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7277: real time    3.7281
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8536: real time    3.8876

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7180697E-01  (-0.4709137E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6870310 magnetization 

  free energy =  -0.143612788381E+04  energy without entropy=  -0.143608568412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0832
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6635: real time    3.6638
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8030: real time    3.8421

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8209289E-02  (-0.8833845E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6868800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1264  2.1264  2.1199  1.8402  1.8402  1.4597  1.4597  1.2031  1.0927  0.9424
  0.9424  0.7177  0.7177  0.9364  0.8661  0.5270  0.5270  0.5910  0.3718  0.3718
  0.4609  0.4609  0.5349  0.5002  0.5002  0.2904  0.2904  0.2794  0.3179  0.3179
  0.4091  0.4091  0.3816  0.3816  0.3804  0.3804

  free energy =  -0.143613609310E+04  energy without entropy=  -0.143609366495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0772
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4159: real time    3.4162
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0601
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5469: real time    3.5883

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3447276E-03  (-0.5080540E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6870437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.1234  2.1234  2.1497  1.8331  1.8331  1.4501  1.4501  1.1766  1.1766  0.9415
  0.9415  0.9257  0.8474  0.6437  0.6437  0.7017  0.7017  0.7095  0.4939  0.4939
  0.4678  0.4678  0.3795  0.3795  0.2798  0.2798  0.2799  0.3492  0.3492  0.4648
  0.4648  0.4046  0.4046  0.3616  0.3616  0.3872  0.3872

  free energy =  -0.143613643782E+04  energy without entropy=  -0.143609382393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    546(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0787
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2303: real time    2.2306
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3082: real time    2.3394

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3697415E-04  (-0.5703736E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6870437 magnetization 

  free energy =  -0.143613647480E+04  energy without entropy=  -0.143609392082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5690: real time    0.5693
    STRESS:  cpu time    0.1995: real time    0.1996
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.28756-17143.41403-17076.96385   -78.43765  -298.91986   -90.43276
  Hartree  2500.76483  2564.77956  2677.41651   -82.11807  -281.55164   -78.56652
  E(xc)   -3990.75022 -3990.94300 -3989.95692     0.88965     1.75165     3.43694
  Local    2464.93467  2286.82057  2104.40176   155.41801   578.67286   164.14753
  n-local -2676.19850 -2676.19850 -2676.19850     0.00000     0.00000     0.00000
  augment  1409.32247  1409.32247  1409.32247     0.00000     0.00000     0.00000
  Kinetic 10504.27161 10500.12489 10498.27632    -1.19375    -1.00759    -1.76559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.57419   -25.13952   -29.33368    -5.44179    -1.05457    -3.18040
  in kB     -18.16684   -17.85806   -20.83742    -3.86562    -0.74913    -2.25922
  external pressure =      -18.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.26 kB
  Total+kin.     3.367       0.060      -4.208      -3.195      -0.492      -0.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13647480 eV

  energy  without entropy=    -1436.09392082  energy(sigma->0) =    -1436.12229014
 
 d Force = 0.8086426E-01[-0.559E-01, 0.218E+00]  d Energy = 0.8037738E-01 0.487E-03
 d Force = 0.1450762E+02[ 0.125E+02, 0.165E+02]  d Ewald  = 0.1450732E+02 0.300E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.136475  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.737787 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5353: real time    0.6409
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4657.22       4548.80

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4740: real time   15.8129


--------------------------------------- Iteration    547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0677
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7958: real time    3.7961
       DOS:  cpu time    0.0021: real time    0.0045
    CHARGE:  cpu time    0.0585: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9222: real time    3.9574

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6826646E-01  (-0.4846836E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6880754 magnetization 

  free energy =  -0.143620470428E+04  energy without entropy=  -0.143616225156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1000
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6427: real time    3.6430
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7738: real time    3.8378

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8209583E-02  (-0.8788695E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6896582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.2130  2.1114  2.1114  1.8074  1.8074  1.4689  1.4689  1.2902  1.2902  1.0902
  0.9393  0.9393  0.9185  0.9185  0.6824  0.6824  0.7114  0.7114  0.5150  0.5150
  0.4820  0.4820  0.3620  0.3620  0.2766  0.2766  0.2635  0.4143  0.4143  0.3079
  0.3599  0.3599  0.3866  0.3866  0.4535  0.4535  0.4632  0.3948  0.3948

  free energy =  -0.143621291387E+04  energy without entropy=  -0.143617044516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0729
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3725: real time    3.3729
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0617
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5128: real time    3.5441

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3113362E-03  (-0.4986040E-03)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6884621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.1722  2.1722  1.9640  1.7080  1.7080  1.2670  1.2670  1.2319  0.8851  0.8851
  0.8978  0.8978  0.8617  0.5972  0.5972  0.6404  0.6404  0.6254  0.5188  0.5188
  0.4118  0.4118  0.4140  0.4140  0.4303  0.4303  0.3644  0.3644  0.2503  0.2812
  0.3025  0.3025  0.3098  0.3548  0.3999

  free energy =  -0.143621322520E+04  energy without entropy=  -0.143617104666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    547(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0732
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3047: real time    2.3050
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3772: real time    2.4058

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2399251E-04  (-0.6401047E-04)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6884621 magnetization 

  free energy =  -0.143621324920E+04  energy without entropy=  -0.143617108259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5503: real time    0.5506
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.95581-17135.95486-17092.51620   -77.69498  -304.72104   -91.61642
  Hartree  2494.84454  2566.37478  2666.56732   -80.83080  -286.24938   -81.09653
  E(xc)   -3990.62818 -3991.19813 -3989.86313     0.97860     1.73803     3.32341
  Local    2477.49995  2278.07130  2130.42444   153.07587   589.71845   169.00884
  n-local -2676.44875 -2676.44875 -2676.44875     0.00000     0.00000     0.00000
  augment  1409.38269  1409.38269  1409.38269     0.00000     0.00000     0.00000
  Kinetic 10504.16261 10500.14370 10498.48230    -1.04471    -1.15038    -1.98021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.77444   -25.26074   -29.60282    -5.51602    -0.66432    -2.36092
  in kB     -18.30908   -17.94418   -21.02860    -3.91835    -0.47191    -1.67710
  external pressure =      -19.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.40 kB
  Total+kin.     2.979       0.302      -4.485      -3.188      -0.349      -0.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.21324920 eV

  energy  without entropy=    -1436.17108259  energy(sigma->0) =    -1436.19919366
 
 d Force = 0.7690192E-01[-0.589E-01, 0.213E+00]  d Energy = 0.7677440E-01 0.128E-03
 d Force = 0.1476180E+02[ 0.128E+02, 0.168E+02]  d Ewald  = 0.1476161E+02 0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1243


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.213249  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.814562 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5272: real time    0.6162
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4655.39       4547.95

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5254: real time   15.8719


--------------------------------------- Iteration    548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0727
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7303: real time    3.7306
       DOS:  cpu time    0.0019: real time    0.0058
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8565: real time    3.8981

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6668985E-01  (-0.4959505E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6911928 magnetization 

  free energy =  -0.143627991505E+04  energy without entropy=  -0.143623540902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0794
    SETDIJ:  cpu time    0.0247: real time    0.0338
     EDDAV:  cpu time    3.6318: real time    3.6322
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.7594: real time    3.8160

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8400167E-02  (-0.9115071E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6884327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1402  2.1402  1.9582  1.7774  1.7774  1.2608  1.2608  1.1856  1.0898  1.0898
  0.8873  0.8148  0.8148  0.7562  0.7562  0.5891  0.5891  0.5363  0.5363  0.6355
  0.4176  0.4176  0.5021  0.5021  0.4017  0.4017  0.2793  0.2793  0.3144  0.3144
  0.2923  0.4171  0.4171  0.3286  0.3810  0.3810  0.3548

  free energy =  -0.143628831522E+04  energy without entropy=  -0.143624367242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0812
    SETDIJ:  cpu time    0.0251: real time    0.0260
     EDDAV:  cpu time    3.4021: real time    3.4025
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5393: real time    3.5788

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3719303E-03  (-0.5101313E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6888118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.1550  2.1550  1.9288  1.7306  1.7306  1.3803  1.3803  1.1116  1.1116  1.1211
  0.8324  0.8324  0.8847  0.8139  0.8139  0.5471  0.5471  0.6375  0.5683  0.5683
  0.4996  0.4996  0.4555  0.4555  0.4263  0.4263  0.3843  0.3843  0.2761  0.2761
  0.2787  0.4373  0.3277  0.3277  0.3902  0.3902  0.3279  0.3540

  free energy =  -0.143628868715E+04  energy without entropy=  -0.143624424231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    548(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0778
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1846: real time    2.1848
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2662: real time    2.2914

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3230900E-04  (-0.5646587E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6888118 magnetization 

  free energy =  -0.143628871946E+04  energy without entropy=  -0.143624418132E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5697: real time    0.5700
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.71990-17129.32630-17107.34575   -76.80509  -309.74696   -93.18542
  Hartree  2489.10332  2567.76695  2655.78422   -79.79214  -290.60611   -83.95344
  E(xc)   -3990.48609 -3991.45133 -3989.79228     1.06137     1.72763     3.20853
  Local    2489.93674  2270.31232  2155.69724   150.94088   599.60244   174.62768
  n-local -2676.76054 -2676.76054 -2676.76054     0.00000     0.00000     0.00000
  augment  1409.41581  1409.41581  1409.41581     0.00000     0.00000     0.00000
  Kinetic 10504.03088 10500.20646 10498.68835    -0.85730    -1.30098    -2.25239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.11124   -25.46812   -29.94444    -5.45227    -0.32398    -1.55503
  in kB     -18.54834   -18.09149   -21.27128    -3.87306    -0.23014    -1.10463
  external pressure =      -19.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.61 kB
  Total+kin.     2.495       0.453      -4.784      -3.099      -0.234      -0.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.28871946 eV

  energy  without entropy=    -1436.24418132  energy(sigma->0) =    -1436.27387341
 
 d Force = 0.7553441E-01[-0.593E-01, 0.210E+00]  d Energy = 0.7547026E-01 0.641E-04
 d Force = 0.1496491E+02[ 0.130E+02, 0.170E+02]  d Ewald  = 0.1496481E+02 0.979E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1629


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.288719  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.890032 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5325: real time    0.6325
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4657.08       4544.44

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3887: real time   15.8659


--------------------------------------- Iteration    549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0801
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7557: real time    3.7559
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8811: real time    3.9259

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6942288E-01  (-0.3987283E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6889225 magnetization 

  free energy =  -0.143635811003E+04  energy without entropy=  -0.143630888225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0749
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6441: real time    3.6444
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8139

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6568786E-02  (-0.7262728E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6875749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.2367  2.0307  2.0307  1.7935  1.7935  1.4867  1.4867  1.1461  1.1461  0.9005
  0.9005  0.8198  0.8198  0.5487  0.5487  0.7376  0.5742  0.5742  0.6368  0.4762
  0.4762  0.2602  0.2602  0.3741  0.3741  0.3351  0.3351  0.2911  0.4521  0.4521
  0.3382  0.3382  0.4145  0.3696  0.3696

  free energy =  -0.143636467881E+04  energy without entropy=  -0.143631510695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0750
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5060: real time    3.5063
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6462: real time    3.6751

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2696117E-03  (-0.4394285E-03)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6883552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.2229  2.0366  2.0366  1.8331  1.8331  1.4904  1.4904  1.1803  1.1803  0.9202
  0.9202  0.8320  0.8320  0.5633  0.5633  0.7333  0.5761  0.5761  0.6294  0.4794
  0.4794  0.2696  0.2696  0.4899  0.4899  0.3528  0.3528  0.3898  0.3898  0.2712
  0.3309  0.3309  0.3512  0.3512  0.3822  0.3822

  free energy =  -0.143636494843E+04  energy without entropy=  -0.143631570110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    549(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0755
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1939: real time    2.1942
       DOS:  cpu time    0.0019: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    2.2731: real time    2.2990

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1324063E-04  (-0.5035873E-04)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6883552 magnetization 

  free energy =  -0.143636496167E+04  energy without entropy=  -0.143631572963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.55912-17123.73346-17121.19453   -75.80130  -313.95440   -95.11131
  Hartree  2483.56734  2568.93575  2644.95841   -78.74838  -294.36787   -86.91433
  E(xc)   -3990.32478 -3991.69658 -3989.75106     1.13488     1.72299     3.09396
  Local    2502.22836  2263.74133  2180.05047   148.78303   608.00047   180.68424
  n-local -2677.08292 -2677.08292 -2677.08292     0.00000     0.00000     0.00000
  augment  1409.42793  1409.42793  1409.42793     0.00000     0.00000     0.00000
  Kinetic 10503.83075 10500.35055 10498.92221    -0.63507    -1.46731    -2.58180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.54391   -25.68888   -30.30097    -5.26683    -0.06612    -0.82924
  in kB     -18.85569   -18.24831   -21.52454    -3.74134    -0.04697    -0.58906
  external pressure =      -19.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.85 kB
  Total+kin.     1.947       0.561      -5.060      -2.942      -0.167      -0.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.36496167 eV

  energy  without entropy=    -1436.31572963  energy(sigma->0) =    -1436.34855099
 
 d Force = 0.7664466E-01[-0.570E-01, 0.210E+00]  d Energy = 0.7624221E-01 0.402E-03
 d Force = 0.1509532E+02[ 0.131E+02, 0.171E+02]  d Ewald  = 0.1509527E+02 0.506E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.364962  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.966274 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5390: real time    0.5949
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4656.09       4544.58

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5226: real time   15.8132


--------------------------------------- Iteration    550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0600
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7413: real time    3.7416
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8668: real time    3.8908

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7297830E-01  (-0.4110464E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6882936 magnetization 

  free energy =  -0.143643792673E+04  energy without entropy=  -0.143638188065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0592
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6658: real time    3.6662
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8016: real time    3.8193

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5892369E-02  (-0.6584704E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6877839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.2703  2.0425  2.0425  1.8729  1.8729  1.5117  1.5117  1.2336  1.2336  0.9911
  0.9911  0.6517  0.6517  0.8285  0.8285  0.7935  0.6008  0.6008  0.5185  0.5185
  0.5096  0.5096  0.5725  0.4831  0.4831  0.2744  0.2744  0.3489  0.3489  0.3836
  0.3836  0.2889  0.3343  0.3343  0.3841  0.3841  0.3553  0.3729

  free energy =  -0.143644381910E+04  energy without entropy=  -0.143638821280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0649
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3815: real time    3.3819
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5170: real time    3.5406

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2602111E-03  (-0.3758268E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6884927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.2678  2.0219  2.0219  1.8442  1.8442  1.5760  1.5760  1.2724  1.2724  0.9420
  0.9420  0.8211  0.8211  0.8513  0.8513  0.7868  0.5417  0.5417  0.6100  0.6100
  0.5135  0.5135  0.3671  0.3671  0.5631  0.5121  0.2705  0.2705  0.2782  0.3755
  0.3755  0.4361  0.3601  0.3601  0.3756  0.3756  0.3456  0.3456  0.3675

  free energy =  -0.143644407931E+04  energy without entropy=  -0.143638835041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    550(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1206: real time    2.1208
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1820: real time    2.2154

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1159540E-04  (-0.4251471E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6884927 magnetization 

  free energy =  -0.143644406771E+04  energy without entropy=  -0.143638837532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5595: real time    0.5599
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.43306-17119.34413-17133.84197   -74.72275  -317.32387   -97.36466
  Hartree  2478.28586  2569.67112  2634.44158   -77.85471  -297.69607   -90.05990
  E(xc)   -3990.13074 -3991.91011 -3989.71517     1.20097     1.72296     2.98351
  Local    2514.27540  2258.76423  2202.99202   146.77284   615.04140   187.23217
  n-local -2677.50831 -2677.50831 -2677.50831     0.00000     0.00000     0.00000
  augment  1409.47331  1409.47331  1409.47331     0.00000     0.00000     0.00000
  Kinetic 10503.66059 10500.59703 10499.15418    -0.38981    -1.63809    -2.96612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.00843   -25.88834   -30.63582    -4.99346     0.10634    -0.17500
  in kB     -19.18566   -18.38999   -21.76241    -3.54714     0.07554    -0.12431
  external pressure =      -19.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.09 kB
  Total+kin.     1.382       0.646      -5.288      -2.737      -0.145      -0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.44406771 eV

  energy  without entropy=    -1436.38837532  energy(sigma->0) =    -1436.42550358
 
 d Force = 0.7985291E-01[-0.528E-01, 0.212E+00]  d Energy = 0.7910605E-01 0.747E-03
 d Force = 0.1513215E+02[ 0.132E+02, 0.171E+02]  d Ewald  = 0.1513213E+02 0.246E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1507


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.444068  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.045380 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5334: real time    0.6165
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4656.38       4543.73

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3419: real time   15.6732


--------------------------------------- Iteration    551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0589
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7044: real time    3.7047
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8313: real time    3.8539

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7719017E-01  (-0.4805885E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6907213 magnetization 

  free energy =  -0.143652126948E+04  energy without entropy=  -0.143645843032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0843
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6790: real time    3.6798
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8180: real time    3.8583

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6681425E-02  (-0.7287938E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6866695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.2129  2.2129  1.8858  1.7199  1.7199  1.4117  1.2523  1.2523  1.2478  1.2478
  0.9384  0.9384  0.7116  0.7116  0.6753  0.6753  0.5624  0.5624  0.4890  0.4890
  0.4594  0.4594  0.4992  0.4992  0.4843  0.3546  0.3546  0.2731  0.2731  0.2696
  0.3657  0.3657  0.3937  0.3275  0.3553  0.3553

  free energy =  -0.143652795091E+04  energy without entropy=  -0.143646522954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0825
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4600: real time    3.4604
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5881: real time    3.6365

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2507130E-03  (-0.4466839E-03)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6886108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2108  2.2108  1.9219  1.6909  1.6909  1.3862  1.3862  1.2888  1.2888  1.0655
  0.9722  0.9722  0.7244  0.7244  0.6532  0.6532  0.6756  0.6756  0.5072  0.5072
  0.1823  0.4666  0.4666  0.2643  0.2643  0.4745  0.4745  0.3343  0.3343  0.4607
  0.3819  0.3819  0.3638  0.3638  0.3970  0.3333  0.3554

  free energy =  -0.143652820162E+04  energy without entropy=  -0.143646530609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    551(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0673
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    2.1640: real time    2.1643
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2245: real time    2.2575

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1946904E-04  (-0.4801305E-04)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6886108 magnetization 

  free energy =  -0.143652822109E+04  energy without entropy=  -0.143646529230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0671: real time    0.0671
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0634: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.28371-17116.28826-17145.10852   -73.61255  -319.86099   -99.91903
  Hartree  2473.21113  2569.61656  2624.42075   -76.97966  -300.49722   -93.45047
  E(xc)   -3989.91404 -3992.09819 -3989.69247     1.25942     1.72232     2.88171
  Local    2525.99271  2255.76183  2224.10335   144.81551   620.62506   194.32271
  n-local -2677.99965 -2677.99965 -2677.99965     0.00000     0.00000     0.00000
  augment  1409.53500  1409.53500  1409.53500     0.00000     0.00000     0.00000
  Kinetic 10503.51549 10500.96537 10499.43526    -0.13672    -1.80139    -3.41121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.57454   -26.13881   -30.93774    -4.65400     0.18778     0.42371
  in kB     -19.58780   -18.56792   -21.97688    -3.30601     0.13339     0.30099
  external pressure =      -20.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.35 kB
  Total+kin.     0.753       0.654      -5.460      -2.501      -0.171       0.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.52822109 eV

  energy  without entropy=    -1436.46529230  energy(sigma->0) =    -1436.50724483
 
 d Force = 0.8490805E-01[-0.465E-01, 0.216E+00]  d Energy = 0.8415338E-01 0.755E-03
 d Force = 0.1506158E+02[ 0.131E+02, 0.170E+02]  d Ewald  = 0.1506153E+02 0.412E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.528221  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.129534 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5328: real time    0.6118
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4653.14       4543.17

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4119: real time   15.7371


--------------------------------------- Iteration    552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0701
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7039: real time    3.7043
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8294: real time    3.8640

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8320060E-01  (-0.5593330E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6885005 magnetization 

  free energy =  -0.143661140222E+04  energy without entropy=  -0.143654127027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6509: real time    3.6513
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7803: real time    3.8090

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7696938E-02  (-0.8350172E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6876033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.2002  2.2002  1.9139  1.7438  1.7438  1.3772  1.3772  1.4385  1.4385  1.2690
  0.8747  0.8747  0.9626  0.9626  0.7139  0.7139  0.5159  0.5159  0.6361  0.5006
  0.5006  0.5833  0.5561  0.5561  0.4639  0.4639  0.2527  0.2527  0.2455  0.3298
  0.3298  0.4538  0.3803  0.3803  0.4184  0.3309  0.3476  0.3476  0.3685

  free energy =  -0.143661909916E+04  energy without entropy=  -0.143654919538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4628: real time    3.4632
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5924: real time    3.6244

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3235468E-03  (-0.4891429E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6865000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.1233  2.1233  1.8665  1.8665  1.5236  1.5236  1.3087  1.1151  1.1151  0.9959
  0.9959  0.8407  0.8407  0.8320  0.6799  0.6799  0.6541  0.5607  0.5607  0.5382
  0.5382  0.4373  0.4373  0.2530  0.2530  0.3544  0.3544  0.4288  0.4288  0.3146
  0.3146  0.3440  0.3440  0.4227  0.3838

  free energy =  -0.143661942270E+04  energy without entropy=  -0.143654939415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    552(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0664
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2216: real time    2.2219
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2843: real time    2.3160

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3451468E-04  (-0.6471638E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6865000 magnetization 

  free energy =  -0.143661945722E+04  energy without entropy=  -0.143654953150E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0640: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17303.03560-17114.65618-17154.86143   -72.51188  -321.59742  -102.74966
  Hartree  2468.28745  2569.50243  2614.88099   -76.18445  -302.97262   -96.70619
  E(xc)   -3989.69294 -3992.27016 -3989.68789     1.30995     1.72375     2.78895
  Local    2537.40948  2254.12172  2243.28935   142.99577   624.99726   201.39970
  n-local -2678.50472 -2678.50472 -2678.50472     0.00000     0.00000     0.00000
  augment  1409.57750  1409.57750  1409.57750     0.00000     0.00000     0.00000
  Kinetic 10503.34869 10501.35088 10499.61011     0.12504    -1.93933    -3.86889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.24162   -26.51002   -31.32757    -4.26557     0.21163     0.86390
  in kB     -20.06167   -18.83161   -22.25380    -3.03008     0.15034     0.61368
  external pressure =      -20.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.69 kB
  Total+kin.     0.063       0.535      -5.661      -2.241      -0.220       0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.61945722 eV

  energy  without entropy=    -1436.54953150  energy(sigma->0) =    -1436.59614864
 
 d Force = 0.9176715E-01[-0.383E-01, 0.222E+00]  d Energy = 0.9123613E-01 0.531E-03
 d Force = 0.1487289E+02[ 0.129E+02, 0.169E+02]  d Ewald  = 0.1487280E+02 0.868E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.619457  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.220770 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5364: real time    0.6364
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4650.05       4547.67

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4287: real time   15.7905


--------------------------------------- Iteration    553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7015: real time    3.7019
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8282: real time    3.8545

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9113234E-01  (-0.5703971E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6852640 magnetization 

  free energy =  -0.143671055505E+04  energy without entropy=  -0.143663464447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6658: real time    3.6661
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8287

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7826188E-02  (-0.8451959E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6844619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2138  2.2138  1.8807  1.7076  1.7076  1.5802  1.5802  1.0912  1.0912  1.0361
  0.8409  0.8409  0.8684  0.8358  0.8358  0.6731  0.6731  0.6470  0.5421  0.5421
  0.5409  0.5409  0.4570  0.4570  0.2388  0.2388  0.3548  0.3548  0.2690  0.4623
  0.4490  0.3887  0.3887  0.3298  0.3403  0.3700  0.3700

  free energy =  -0.143671838124E+04  energy without entropy=  -0.143664239426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0681: real time    0.0938
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4723: real time    3.4727
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6353: real time    3.6622

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3497036E-03  (-0.4831081E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6841599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.2492  2.2492  1.9613  1.8109  1.8109  1.4740  1.4740  1.1149  1.1149  1.1975
  0.9370  0.9370  0.8361  0.8361  0.6210  0.6210  0.6386  0.6386  0.6771  0.6396
  0.6396  0.4213  0.4213  0.2358  0.2358  0.4511  0.4511  0.2630  0.3393  0.3393
  0.4691  0.4691  0.3863  0.3863  0.3197  0.3381  0.4028  0.3949

  free energy =  -0.143671873094E+04  energy without entropy=  -0.143664262407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    553(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1765: real time    2.1769
       DOS:  cpu time    0.0019: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    2.2460: real time    2.2770

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1755145E-04  (-0.5243003E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6841599 magnetization 

  free energy =  -0.143671874849E+04  energy without entropy=  -0.143664269239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5583: real time    0.5587
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.59615-17114.49356-17163.02039   -71.45921  -322.59246  -105.83469
  Hartree  2463.43708  2568.91875  2605.74856   -75.76250  -304.72571   -99.78574
  E(xc)   -3989.46184 -3992.40880 -3989.69782     1.35092     1.72373     2.70935
  Local    2548.52714  2254.33286  2260.53048   141.68034   627.78408   208.36746
  n-local -2679.01758 -2679.01758 -2679.01758     0.00000     0.00000     0.00000
  augment  1409.60975  1409.60975  1409.60975     0.00000     0.00000     0.00000
  Kinetic 10503.22566 10501.77858 10499.78493     0.38164    -2.04033    -4.31588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.90743   -26.91148   -31.69355    -3.80881     0.14931     1.14050
  in kB     -20.53463   -19.11679   -22.51377    -2.70562     0.10606     0.81016
  external pressure =      -20.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.03 kB
  Total+kin.    -0.611       0.352      -5.816      -1.942      -0.311       0.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.71874849 eV

  energy  without entropy=    -1436.64269239  energy(sigma->0) =    -1436.69339646
 
 d Force = 0.9980303E-01[-0.294E-01, 0.229E+00]  d Energy = 0.9929127E-01 0.512E-03
 d Force = 0.1455737E+02[ 0.126E+02, 0.165E+02]  d Ewald  = 0.1455719E+02 0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1309


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.718748  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.320061 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5344: real time    0.6101
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4649.91       4548.52

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4542: real time   15.7485


--------------------------------------- Iteration    554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0601
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7427: real time    3.7431
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0578: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8673: real time    3.8924

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9771292E-01  (-0.7286889E-02)
 number of electron     895.9999964 magnetization 
 augmentation part      199.6834037 magnetization 

  free energy =  -0.143681644386E+04  energy without entropy=  -0.143673632473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0836
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.6552: real time    3.6556
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    3.8349

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9364491E-02  (-0.9960508E-02)
 number of electron     895.9999964 magnetization 
 augmentation part      199.6816200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.2288  2.2288  1.8833  1.8833  1.5977  1.5977  1.2215  1.2215  0.9644  0.9644
  0.9525  0.7513  0.7513  0.8298  0.8298  0.5562  0.5562  0.5498  0.5498  0.4725
  0.4725  0.2562  0.2695  0.2695  0.3616  0.3616  0.3131  0.3131  0.4074  0.4074
  0.4934  0.4623  0.4623  0.3890  0.4300

  free energy =  -0.143682580835E+04  energy without entropy=  -0.143674586459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0890
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3993: real time    3.3997
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5403: real time    3.5830

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4227561E-03  (-0.5579201E-03)
 number of electron     895.9999964 magnetization 
 augmentation part      199.6827219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2120  2.2120  1.9082  1.9082  1.6578  1.5848  1.2175  1.2175  1.0300  1.0300
  0.9175  0.7569  0.7569  0.7944  0.7944  0.5463  0.5463  0.5431  0.5431  0.5713
  0.5713  0.4302  0.4302  0.2281  0.3470  0.3470  0.2786  0.2786  0.4360  0.4360
  0.3124  0.3124  0.4658  0.4658  0.3639  0.4037

  free energy =  -0.143682623111E+04  energy without entropy=  -0.143674623500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    554(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3046: real time    2.3048
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3671: real time    2.4019

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3689531E-04  (-0.6054555E-04)
 number of electron     895.9999964 magnetization 
 augmentation part      199.6827219 magnetization 

  free energy =  -0.143682626800E+04  energy without entropy=  -0.143674629823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5544: real time    0.5546
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.86442-17115.80245-17169.55458   -70.48828  -322.93193  -109.15444
  Hartree  2459.05736  2567.85696  2597.41826   -75.27478  -306.25152  -102.75705
  E(xc)   -3989.22300 -3992.50755 -3989.71309     1.38885     1.72079     2.64069
  Local    2558.87410  2256.44146  2275.48907   140.41900   629.64031   215.25760
  n-local -2679.58128 -2679.58128 -2679.58128     0.00000     0.00000     0.00000
  augment  1409.66046  1409.66046  1409.66046     0.00000     0.00000     0.00000
  Kinetic 10503.13939 10502.22017 10499.93116     0.59649    -2.11061    -4.70244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.56887   -27.34371   -31.98149    -3.35873     0.06704     1.28435
  in kB     -21.00449   -19.42383   -22.71832    -2.38590     0.04762     0.91235
  external pressure =      -21.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.35 kB
  Total+kin.    -1.265       0.102      -5.888      -1.652      -0.398      -0.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.82626800 eV

  energy  without entropy=    -1436.74629823  energy(sigma->0) =    -1436.79961141
 
 d Force = 0.1081704E+00[-0.201E-01, 0.236E+00]  d Energy = 0.1075195E+00 0.651E-03
 d Force = 0.1411159E+02[ 0.121E+02, 0.161E+02]  d Ewald  = 0.1411130E+02 0.290E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.826268  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.427581 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.5911
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4649.91       4548.09

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5083: real time   15.8170


--------------------------------------- Iteration    555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1057
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7725: real time    3.7729
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8972: real time    3.9675

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1066450E+00  (-0.6517135E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.6822144 magnetization 

  free energy =  -0.143693287612E+04  energy without entropy=  -0.143685152026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0853
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6404: real time    3.6409
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7885: real time    3.8206

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8432288E-02  (-0.9027562E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.6769532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2103  2.2103  1.9049  1.9049  1.7003  1.6616  1.2114  1.2114  1.1481  1.1481
  0.8662  0.8662  0.8834  0.7764  0.6552  0.6552  0.5202  0.5202  0.6692  0.6093
  0.6093  0.2549  0.2549  0.3825  0.3825  0.2831  0.2831  0.3006  0.4577  0.4577
  0.4312  0.4312  0.4588  0.4588  0.3682  0.3682  0.4333  0.4333

  free energy =  -0.143694130841E+04  energy without entropy=  -0.143686004204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0633: real time    0.0811
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4845: real time    3.4849
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6414: real time    3.6604

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3795735E-03  (-0.5047596E-03)
 number of electron     895.9999858 magnetization 
 augmentation part      199.6787059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2110  2.2110  1.9751  1.8389  1.8389  1.6689  1.2011  1.2011  1.1866  1.1866
  0.8495  0.8495  0.7197  0.7197  0.8712  0.8213  0.5573  0.5573  0.6464  0.6464
  0.5263  0.5263  0.2449  0.2449  0.3931  0.3931  0.4439  0.4439  0.4166  0.4166
  0.3712  0.3712  0.2897  0.3142  0.3142  0.3554  0.4342  0.4342  0.4063

  free energy =  -0.143694168799E+04  energy without entropy=  -0.143686035275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    555(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0654
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2115: real time    2.2117
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2809: real time    2.3050

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2918674E-04  (-0.5370561E-04)
 number of electron     895.9999858 magnetization 
 augmentation part      199.6787059 magnetization 

  free energy =  -0.143694171717E+04  energy without entropy=  -0.143686049174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.73367-17118.53958-17174.48269   -69.62441  -322.72542  -112.69168
  Hartree  2454.87653  2566.35907  2589.83928   -75.13188  -307.40182  -105.65671
  E(xc)   -3988.98861 -3992.57629 -3989.74041     1.42219     1.71168     2.58638
  Local    2568.56978  2260.26923  2288.10367   139.69618   630.51154   222.07181
  n-local -2680.13000 -2680.13000 -2680.13000     0.00000     0.00000     0.00000
  augment  1409.69965  1409.69965  1409.69965     0.00000     0.00000     0.00000
  Kinetic 10503.03285 10502.61859 10500.02203     0.75297    -2.15041    -5.00535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.30496   -27.93081   -32.31995    -2.88495    -0.05442     1.30446
  in kB     -21.52738   -19.84088   -22.95874    -2.04935    -0.03866     0.92663
  external pressure =      -21.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.74 kB
  Total+kin.    -1.952      -0.302      -5.972      -1.346      -0.495      -0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.94171717 eV

  energy  without entropy=    -1436.86049174  energy(sigma->0) =    -1436.91464203
 
 d Force = 0.1160760E+00[-0.117E-01, 0.244E+00]  d Energy = 0.1154492E+00 0.627E-03
 d Force = 0.1353480E+02[ 0.115E+02, 0.155E+02]  d Ewald  = 0.1353436E+02 0.440E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.941717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.543030 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5353: real time    0.6164
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4650.19       4550.06

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5552: real time   15.8898


--------------------------------------- Iteration    556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8089: real time    3.8093
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9377: real time    3.9618

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1127234E+00  (-0.6575206E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6765623 magnetization 

  free energy =  -0.143705441137E+04  energy without entropy=  -0.143697470732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0649
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6451: real time    3.6455
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7831: real time    3.8032

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9095166E-02  (-0.9649494E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6736577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.3092  2.1093  1.8811  1.6234  1.6234  1.4710  1.2123  1.2123  0.9484  0.9484
  0.7887  0.7887  0.8070  0.8070  0.6544  0.6544  0.4893  0.4893  0.4887  0.4887
  0.2499  0.2499  0.3293  0.3293  0.2861  0.2861  0.4712  0.4712  0.4472  0.4472
  0.4001  0.4001  0.4256  0.3519  0.3864  0.3864

  free energy =  -0.143706350653E+04  energy without entropy=  -0.143698386151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0651
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4094: real time    3.4097
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5381: real time    3.5696

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4124021E-03  (-0.5374977E-03)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6744356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.3200  2.1225  1.8745  1.6144  1.5742  1.5742  1.1812  1.1812  0.9711  0.9711
  0.8275  0.8275  0.8782  0.8782  0.6383  0.6383  0.4864  0.4864  0.5461  0.5461
  0.2306  0.3361  0.3361  0.2830  0.2830  0.2781  0.4396  0.4396  0.3995  0.3995
  0.4527  0.4527  0.4491  0.4491  0.4138  0.3338  0.3776

  free energy =  -0.143706391894E+04  energy without entropy=  -0.143698425182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    556(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0928
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    2.1913: real time    2.1916
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2802: real time    2.3143

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4222024E-04  (-0.5919295E-04)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6744356 magnetization 

  free energy =  -0.143706396116E+04  energy without entropy=  -0.143698425682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.10383-17122.61708-17177.86778   -68.88420  -322.10469  -116.43195
  Hartree  2451.07460  2564.23918  2582.95905   -75.02218  -308.41981  -108.23373
  E(xc)   -3988.75157 -3992.60567 -3989.77160     1.45209     1.69674     2.54613
  Local    2577.30259  2265.89258  2298.45007   139.16895   630.82000   228.51498
  n-local -2680.68667 -2680.68667 -2680.68667     0.00000     0.00000     0.00000
  augment  1409.74083  1409.74083  1409.74083     0.00000     0.00000     0.00000
  Kinetic 10502.94318 10503.03301 10500.14228     0.83480    -2.16365    -5.18376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.11236   -28.63529   -32.66531    -2.45053    -0.17142     1.21167
  in kB     -22.10092   -20.34131   -23.20407    -1.74075    -0.12177     0.86072
  external pressure =      -21.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.18 kB
  Total+kin.    -2.666      -0.833      -6.042      -1.067      -0.574      -0.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06396116 eV

  energy  without entropy=    -1436.98425682  energy(sigma->0) =    -1437.03739304
 
 d Force = 0.1225421E+00[-0.513E-02, 0.250E+00]  d Energy = 0.1222440E+00 0.298E-03
 d Force = 0.1283346E+02[ 0.108E+02, 0.149E+02]  d Ewald  = 0.1283284E+02 0.624E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.063961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.665274 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5333: real time    0.7008
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4647.38       4552.03

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4783: real time   15.8412


--------------------------------------- Iteration    557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0979
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7610: real time    3.7614
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8854: real time    3.9481

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1199151E+00  (-0.5200204E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6716467 magnetization 

  free energy =  -0.143718383403E+04  energy without entropy=  -0.143710796165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0782
    SETDIJ:  cpu time    0.0246: real time    0.0259
     EDDAV:  cpu time    3.6491: real time    3.6495
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7772: real time    3.8240

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7100229E-02  (-0.7721989E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6680824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.3629  2.1342  1.8548  1.7285  1.7285  1.3559  1.2019  1.2019  1.1226  1.1226
  0.9807  0.9807  0.6236  0.6236  0.8011  0.8011  0.7725  0.5893  0.5893  0.6194
  0.4750  0.4750  0.4878  0.4878  0.4132  0.4132  0.2524  0.2524  0.3189  0.3189
  0.3095  0.3095  0.3598  0.3598  0.4268  0.4268  0.3810  0.3810  0.3652

  free energy =  -0.143719093426E+04  energy without entropy=  -0.143711494106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0960
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4600: real time    3.4603
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6068: real time    3.6521

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3275226E-03  (-0.4515566E-03)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6695142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.2492  2.0506  1.8819  1.6776  1.6776  1.3818  1.1771  1.1771  1.0671  1.0671
  0.6232  0.6232  0.8313  0.7804  0.7804  0.6459  0.5591  0.5591  0.2097  0.5041
  0.5041  0.4353  0.4353  0.4551  0.4551  0.3338  0.3338  0.4584  0.4154  0.4154
  0.2909  0.3165  0.3165  0.3241  0.3948

  free energy =  -0.143719126179E+04  energy without entropy=  -0.143711549172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    557(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0686
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2231: real time    2.2234
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2945: real time    2.3178

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2548289E-04  (-0.6118069E-04)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6695142 magnetization 

  free energy =  -0.143719128727E+04  energy without entropy=  -0.143711545653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.88459-17127.90558-17179.81299   -68.27368  -321.21956  -120.36289
  Hartree  2447.57586  2562.10269  2577.22692   -75.07522  -309.31539  -110.54617
  E(xc)   -3988.51780 -3992.59306 -3989.80598     1.48234     1.67692     2.51974
  Local    2585.24345  2272.76303  2306.32888   138.99435   630.75223   234.61955
  n-local -2681.21660 -2681.21660 -2681.21660     0.00000     0.00000     0.00000
  augment  1409.78792  1409.78792  1409.78792     0.00000     0.00000     0.00000
  Kinetic 10502.77943 10503.35611 10500.23101     0.83359    -2.19196    -5.22666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.86381   -29.33697   -32.89232    -2.03863    -0.29777     1.00357
  in kB     -22.63472   -20.83975   -23.36533    -1.44816    -0.21152     0.71289
  external pressure =      -22.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.58 kB
  Total+kin.    -3.315      -1.404      -6.012      -0.798      -0.645      -0.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.19128727 eV

  energy  without entropy=    -1437.11545653  energy(sigma->0) =    -1437.16601036
 
 d Force = 0.1274356E+00[ 0.281E-03, 0.255E+00]  d Energy = 0.1273261E+00 0.109E-03
 d Force = 0.1201477E+02[ 0.999E+01, 0.140E+02]  d Ewald  = 0.1201396E+02 0.806E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1905


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.191287  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.792600 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5335: real time    0.7119
    FEWALD:  cpu time    0.0085: real time    0.0118

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4646.25       4552.17

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5053: real time   16.0432


--------------------------------------- Iteration    558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0852
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7042: real time    3.7045
       DOS:  cpu time    0.0020: real time    0.0042
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8292: real time    3.8810

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1228817E+00  (-0.5290970E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6685704 magnetization 

  free energy =  -0.143731414345E+04  energy without entropy=  -0.143724336615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0870
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6678: real time    3.6684
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7977: real time    3.8503

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7344431E-02  (-0.7980154E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6633783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2322  2.2322  1.7544  1.7544  1.7356  1.4443  1.1477  1.1477  1.0780  1.0780
  0.8844  0.8844  0.9033  0.6644  0.6644  0.6503  0.6266  0.6266  0.5539  0.5539
  0.1836  0.4420  0.4420  0.4721  0.4721  0.4139  0.4139  0.4776  0.3524  0.3524
  0.3267  0.3267  0.2816  0.3027  0.3294  0.4026  0.4026

  free energy =  -0.143732148788E+04  energy without entropy=  -0.143725064705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0710
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4172: real time    3.4175
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.5824

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3412094E-03  (-0.4319967E-03)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6637294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.2489  2.0511  1.8322  1.7646  1.7646  1.5501  1.3436  1.0919  1.0919  0.9946
  0.9946  0.9100  0.9100  0.7857  0.7857  0.6494  0.5416  0.5416  0.1802  0.5612
  0.5612  0.3418  0.3418  0.4418  0.4418  0.4097  0.4097  0.4639  0.4639  0.4821
  0.2804  0.2990  0.3304  0.3304  0.3550  0.3550  0.3920  0.3920

  free energy =  -0.143732182909E+04  energy without entropy=  -0.143725117072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    558(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0655
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1703: real time    2.1709
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2320: real time    2.2640

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3066304E-04  (-0.4329185E-04)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6637294 magnetization 

  free energy =  -0.143732185975E+04  energy without entropy=  -0.143725115885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.00143-17134.23485-17180.45644   -67.79103  -320.23305  -124.47345
  Hartree  2444.35335  2559.57648  2572.05607   -75.29099  -310.02317  -112.52450
  E(xc)   -3988.29973 -3992.55467 -3989.85465     1.51368     1.64788     2.50788
  Local    2592.18578  2280.95447  2312.28782   139.18550   630.40927   240.31569
  n-local -2681.65827 -2681.65827 -2681.65827     0.00000     0.00000     0.00000
  augment  1409.80189  1409.80189  1409.80189     0.00000     0.00000     0.00000
  Kinetic 10502.51615 10503.61772 10500.32654     0.72928    -2.23180    -5.14319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.73374   -30.12871   -33.12852    -1.65357    -0.43087     0.68245
  in kB     -23.25268   -21.40218   -23.53312    -1.17463    -0.30607     0.48478
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.03 kB
  Total+kin.    -4.021      -2.077      -5.978      -0.542      -0.710      -1.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.32185975 eV

  energy  without entropy=    -1437.25115885  energy(sigma->0) =    -1437.29829278
 
 d Force = 0.1307947E+00[ 0.387E-02, 0.258E+00]  d Energy = 0.1305725E+00 0.222E-03
 d Force = 0.1109028E+02[ 0.906E+01, 0.131E+02]  d Ewald  = 0.1108927E+02 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.321860  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.923172 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5385: real time    0.6589
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4644.56       4552.17

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3658: real time   15.7481


--------------------------------------- Iteration    559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1299
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7897: real time    3.7901
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9163: real time    4.0105

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1234066E+00  (-0.6617282E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6600762 magnetization 

  free energy =  -0.143744523568E+04  energy without entropy=  -0.143738000651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0877
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6432: real time    3.6435
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7727: real time    3.8256

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8296423E-02  (-0.8942420E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6568776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2569  2.2020  1.8360  1.6720  1.6720  1.5858  1.1111  1.1111  1.0994  0.9266
  0.9266  0.8325  0.8325  0.6396  0.6396  0.6325  0.6325  0.1756  0.4250  0.4250
  0.4788  0.4788  0.2745  0.3521  0.3521  0.4074  0.4074  0.4701  0.4701  0.3323
  0.3821  0.3821  0.4131  0.4131  0.3907

  free energy =  -0.143745353210E+04  energy without entropy=  -0.143738813482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4457: real time    3.4461
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5805: real time    3.6091

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3875470E-03  (-0.5221868E-03)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6576386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2605  2.2605  1.8859  1.6712  1.6712  1.5802  1.1168  1.1168  1.1011  1.0001
  1.0001  0.8008  0.8008  0.6034  0.6034  0.6805  0.6805  0.4953  0.4953  0.1755
  0.4849  0.4849  0.3404  0.3404  0.2790  0.4079  0.4079  0.3640  0.3640  0.3339
  0.4585  0.4585  0.4134  0.4134  0.3979  0.3777

  free energy =  -0.143745391965E+04  energy without entropy=  -0.143738871091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    559(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0758
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    2.2625: real time    2.2628
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3266: real time    2.3676

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1953830E-04  (-0.6050332E-04)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6576386 magnetization 

  free energy =  -0.143745393919E+04  energy without entropy=  -0.143738862750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.40351-17141.40058-17179.96174   -67.42677  -319.31268  -128.75182
  Hartree  2441.60245  2556.79436  2567.95079   -75.62093  -310.97620  -114.22210
  E(xc)   -3988.08410 -3992.48043 -3989.90557     1.54585     1.61250     2.50888
  Local    2597.99208  2290.19151  2316.02176   139.68773   630.46635   245.65873
  n-local -2682.10515 -2682.10515 -2682.10515     0.00000     0.00000     0.00000
  augment  1409.81960  1409.81960  1409.81960     0.00000     0.00000     0.00000
  Kinetic 10502.18928 10503.83107 10500.45149     0.53263    -2.31532    -4.93692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.62083   -30.98109   -33.36029    -1.28149    -0.52535     0.25677
  in kB     -23.88283   -22.00767   -23.69776    -0.91032    -0.37318     0.18240
  external pressure =      -23.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.49 kB
  Total+kin.    -4.710      -2.829      -5.936      -0.287      -0.740      -1.646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45393919 eV

  energy  without entropy=    -1437.38862750  energy(sigma->0) =    -1437.43216862
 
 d Force = 0.1326204E+00[ 0.632E-02, 0.259E+00]  d Energy = 0.1320794E+00 0.541E-03
 d Force = 0.1007409E+02[ 0.803E+01, 0.121E+02]  d Ewald  = 0.1007285E+02 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1254


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.453939  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.055252 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5212: real time    0.6773
    FEWALD:  cpu time    0.0091: real time    0.0093

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4646.25       4558.64

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5313: real time   16.0805


--------------------------------------- Iteration    560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0650
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8378: real time    3.8383
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9642: real time    3.9936

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1217234E+00  (-0.8208356E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6545289 magnetization 

  free energy =  -0.143757564302E+04  energy without entropy=  -0.143751491012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6561: real time    3.6565
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7951: real time    3.8175

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1010169E-01  (-0.1073140E-01)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6514543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2632  2.2632  1.8763  1.6657  1.6657  1.5446  1.1287  1.1287  1.1373  1.0983
  1.0983  0.6859  0.6859  0.7441  0.7441  0.7025  0.7025  0.5712  0.5712  0.2007
  0.5051  0.5051  0.3387  0.3387  0.4219  0.4219  0.5248  0.4876  0.3018  0.3018
  0.3963  0.3963  0.3494  0.3494  0.3381  0.4182  0.3701  0.3920

  free energy =  -0.143758574471E+04  energy without entropy=  -0.143752519094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0689
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4150: real time    3.4154
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5585: real time    3.5800

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4725597E-03  (-0.5827805E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6515144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2692  2.2692  1.8470  1.6968  1.6968  1.5635  1.1712  1.1712  1.1122  1.0512
  1.0512  0.7873  0.7873  0.7564  0.7564  0.6515  0.6515  0.6949  0.6949  0.3813
  0.3813  0.2155  0.2807  0.2807  0.4498  0.4498  0.5118  0.5118  0.4113  0.4113
  0.3872  0.3872  0.4394  0.4065  0.4065  0.3613  0.3613  0.3420  0.3420

  free energy =  -0.143758621727E+04  energy without entropy=  -0.143752555174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    560(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0768
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2912: real time    2.2917
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3540: real time    2.3972

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3868723E-04  (-0.6575883E-04)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6515144 magnetization 

  free energy =  -0.143758625596E+04  energy without entropy=  -0.143752565223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0409
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.06627-17149.16699-17178.51019   -67.16514  -318.62798  -133.18774
  Hartree  2439.17555  2554.12786  2564.31710   -75.98695  -312.09091  -115.75321
  E(xc)   -3987.87870 -3992.37761 -3989.95931     1.57867     1.56906     2.52204
  Local    2602.77051  2299.87664  2318.31260   140.38839   630.97328   250.76513
  n-local -2682.49632 -2682.49632 -2682.49632     0.00000     0.00000     0.00000
  augment  1409.84000  1409.84000  1409.84000     0.00000     0.00000     0.00000
  Kinetic 10501.79756 10503.99673 10500.60167     0.25112    -2.45321    -4.62930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.48915   -31.83117   -33.52593    -0.93392    -0.62976    -0.28309
  in kB     -24.49965   -22.61153   -23.81542    -0.66342    -0.44735    -0.20109
  external pressure =      -23.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.94 kB
  Total+kin.    -5.357      -3.610      -5.845      -0.040      -0.771      -2.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.58625596 eV

  energy  without entropy=    -1437.52565223  energy(sigma->0) =    -1437.56605472
 
 d Force = 0.1329481E+00[ 0.681E-02, 0.259E+00]  d Energy = 0.1323168E+00 0.631E-03
 d Force = 0.8979095E+01[ 0.693E+01, 0.110E+02]  d Ewald  = 0.8977649E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1279


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.586256  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.187569 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5326: real time    0.6350
    FEWALD:  cpu time    0.0089: real time    0.0109

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4644.84       4561.45

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6490: real time   16.0394


--------------------------------------- Iteration    561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0738
    SETDIJ:  cpu time    0.0254: real time    0.0265
     EDDAV:  cpu time    3.8056: real time    3.8061
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9323: real time    3.9706

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1210326E+00  (-0.7851009E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6497261 magnetization 

  free energy =  -0.143770724984E+04  energy without entropy=  -0.143765038330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0835
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6232: real time    3.6235
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8009

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9971132E-02  (-0.1058757E-01)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6465532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.2053  2.1622  1.8486  1.5501  1.5501  1.2974  1.2974  1.1711  1.0296  1.0296
  0.8851  0.8851  0.8146  0.8146  0.1517  0.5223  0.5223  0.5818  0.5818  0.3519
  0.3519  0.3075  0.3513  0.3513  0.4144  0.4144  0.4005  0.4005  0.5007  0.5007
  0.4831  0.3535  0.4111  0.4111  0.4099  0.4099

  free energy =  -0.143771722097E+04  energy without entropy=  -0.143766003375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0666: real time    0.0989
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4800: real time    3.4803
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6394: real time    3.6731

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3786624E-03  (-0.6260951E-03)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6450314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.2337  2.1723  1.8115  1.7356  1.5166  1.2215  1.2215  1.1774  1.0845  1.0845
  0.8595  0.8595  0.8144  0.8144  0.6766  0.6766  0.5249  0.5249  0.1509  0.5327
  0.5327  0.3486  0.3486  0.2993  0.4151  0.4151  0.3922  0.3922  0.3580  0.3580
  0.4566  0.4259  0.4259  0.3503  0.3826  0.3969  0.3969

  free energy =  -0.143771759963E+04  energy without entropy=  -0.143766073146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    561(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.0912
    SETDIJ:  cpu time    0.0242: real time    0.0245
     EDDAV:  cpu time    2.3417: real time    2.3426
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4264: real time    2.4606

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4990906E-04  (-0.7140890E-04)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6450314 magnetization 

  free energy =  -0.143771764954E+04  energy without entropy=  -0.143766068156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5539: real time    0.5542
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0641: real time    0.0659
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.99196-17157.27535-17176.29681   -66.98744  -318.34411  -137.77007
  Hartree  2437.22699  2551.42959  2561.42285   -76.45428  -313.49024  -117.01819
  E(xc)   -3987.68429 -3992.24412 -3990.00902     1.61258     1.51632     2.54197
  Local    2606.39188  2309.94639  2319.08982   141.36672   632.20701   255.54706
  n-local -2682.85528 -2682.85528 -2682.85528     0.00000     0.00000     0.00000
  augment  1409.87000  1409.87000  1409.87000     0.00000     0.00000     0.00000
  Kinetic 10501.38614 10504.07489 10500.78925    -0.11770    -2.64176    -4.22218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.28801   -32.68536   -33.62068    -0.58011    -0.75278    -0.92141
  in kB     -25.06712   -23.21831   -23.88273    -0.41209    -0.53475    -0.65453
  external pressure =      -24.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.35 kB
  Total+kin.    -5.927      -4.421      -5.707       0.219      -0.813      -2.623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.71764954 eV

  energy  without entropy=    -1437.66068156  energy(sigma->0) =    -1437.69866022
 
 d Force = 0.1319209E+00[ 0.640E-02, 0.257E+00]  d Energy = 0.1313936E+00 0.527E-03
 d Force = 0.7822031E+01[ 0.578E+01, 0.987E+01]  d Ewald  = 0.7820411E+01 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1477


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.717650  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.318962 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5291: real time    0.6146
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4641.47       4564.55

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.7065: real time   16.0808


--------------------------------------- Iteration    562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0660
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8077: real time    3.8081
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9338: real time    3.9661

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1214573E+00  (-0.5330787E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6449206 magnetization 

  free energy =  -0.143783905694E+04  energy without entropy=  -0.143778440801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0689
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.6542: real time    3.6553
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8177

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7985661E-02  (-0.8711663E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6389152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1940  2.1053  1.8798  1.8798  1.4090  1.4090  1.2018  1.2018  1.1102  1.1102
  0.8377  0.8377  0.8482  0.8482  0.8042  0.8042  0.1051  0.5348  0.5348  0.5977
  0.5977  0.3533  0.3533  0.4975  0.4975  0.3128  0.3128  0.4329  0.4329  0.3983
  0.3983  0.3140  0.4536  0.4536  0.3521  0.3781  0.3781  0.4088  0.4088

  free energy =  -0.143784704260E+04  energy without entropy=  -0.143779243227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0783
    SETDIJ:  cpu time    0.0253: real time    0.0268
     EDDAV:  cpu time    3.3471: real time    3.3474
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4920: real time    3.5214

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3547286E-03  (-0.4686520E-03)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6399494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  2.0979  2.0979  1.8072  1.8072  1.3354  1.3354  0.9679  0.9679  1.0390  0.9817
  0.8542  0.8542  0.7926  0.7926  0.6540  0.6540  0.5041  0.5041  0.2023  0.3648
  0.3648  0.4108  0.4108  0.3399  0.3399  0.2881  0.3494  0.3494  0.4727  0.4727
  0.4362  0.4362  0.3661  0.3661  0.4115

  free energy =  -0.143784739733E+04  energy without entropy=  -0.143779287271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    562(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.1118
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    2.2929: real time    2.2932
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3550: real time    2.4331

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2999206E-04  (-0.5286065E-04)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6399494 magnetization 

  free energy =  -0.143784742732E+04  energy without entropy=  -0.143779290706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5521: real time    0.5524
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0644: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.20803-17165.45006-17173.52010   -66.87222  -318.61390  -142.48662
  Hartree  2435.51721  2548.93632  2559.29924   -76.98807  -315.33307  -118.08643
  E(xc)   -3987.50384 -3992.08916 -3990.05798     1.64261     1.46008     2.57606
  Local    2609.12251  2319.90635  2318.49485   142.52669   634.53043   260.13970
  n-local -2683.18665 -2683.18665 -2683.18665     0.00000     0.00000     0.00000
  augment  1409.89800  1409.89800  1409.89800     0.00000     0.00000     0.00000
  Kinetic 10500.96722 10504.05171 10500.97537    -0.54332    -2.89337    -3.75757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.02506   -33.56497   -33.72874    -0.23431    -0.84983    -1.61485
  in kB     -25.59070   -23.84315   -23.95949    -0.16644    -0.60368    -1.14712
  external pressure =      -24.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.76 kB
  Total+kin.    -6.426      -5.272      -5.584       0.480      -0.836      -3.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84742732 eV

  energy  without entropy=    -1437.79290706  energy(sigma->0) =    -1437.82925390
 
 d Force = 0.1301514E+00[ 0.528E-02, 0.255E+00]  d Energy = 0.1297778E+00 0.374E-03
 d Force = 0.6615920E+01[ 0.457E+01, 0.866E+01]  d Ewald  = 0.6614135E+01 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1175


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.847427  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.448740 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5338: real time    0.6070
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4639.64       4565.11

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5056: real time   15.8363


--------------------------------------- Iteration    563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0824
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7874: real time    3.7877
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9137: real time    3.9607

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1186756E+00  (-0.5350012E-02)
 number of electron     895.9999586 magnetization 
 augmentation part      199.6379960 magnetization 

  free energy =  -0.143796607289E+04  energy without entropy=  -0.143791308288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6348: real time    3.6351
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7677: real time    3.7977

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7949734E-02  (-0.8583106E-02)
 number of electron     895.9999586 magnetization 
 augmentation part      199.6310033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  2.0962  2.0962  1.7975  1.7975  1.3252  1.3252  1.2373  1.2373  1.1237  0.8402
  0.8402  0.9126  0.8729  0.8729  0.7151  0.7151  0.5611  0.5611  0.2062  0.3830
  0.3830  0.4370  0.4370  0.4809  0.4809  0.3978  0.3978  0.3478  0.3478  0.3331
  0.3420  0.3420  0.3777  0.3777  0.4141  0.4199  0.4199

  free energy =  -0.143797402262E+04  energy without entropy=  -0.143792123972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0725
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    3.3972: real time    3.3975
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5269: real time    3.5656

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3347313E-03  (-0.4707031E-03)
 number of electron     895.9999586 magnetization 
 augmentation part      199.6325099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.1214  2.1214  1.7908  1.7908  1.2873  1.2873  1.3027  1.3027  1.1309  0.9373
  0.9373  0.8889  0.8889  0.8795  0.7143  0.7143  0.5946  0.5946  0.2022  0.4975
  0.4975  0.3730  0.3730  0.4703  0.4703  0.3888  0.3888  0.3505  0.3505  0.3045
  0.4507  0.3415  0.3415  0.4129  0.4129  0.3864  0.3864  0.3978

  free energy =  -0.143797435735E+04  energy without entropy=  -0.143792149753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    563(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0633
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2349: real time    2.2351
       DOS:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3063: real time    2.3262

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2499032E-04  (-0.5371804E-04)
 number of electron     895.9999586 magnetization 
 augmentation part      199.6325099 magnetization 

  free energy =  -0.143797438234E+04  energy without entropy=  -0.143792154898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0643: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.76884-17173.40613-17170.37495   -66.79840  -319.57338  -147.32381
  Hartree  2433.87287  2546.79266  2557.92372   -77.54549  -317.56224  -118.84906
  E(xc)   -3987.35794 -3991.92917 -3990.11696     1.66631     1.39656     2.61833
  Local    2611.11514  2329.27255  2316.68477   143.78207   637.95383   264.42357
  n-local -2683.44286 -2683.44286 -2683.44286     0.00000     0.00000     0.00000
  augment  1409.88622  1409.88622  1409.88622     0.00000     0.00000     0.00000
  Kinetic 10500.56223 10503.89121 10501.13309    -0.99742    -3.18090    -3.24508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.76466   -34.56700   -33.93845     0.10707    -0.96612    -2.37605
  in kB     -26.11608   -24.55495   -24.10845     0.07606    -0.68629    -1.68785
  external pressure =      -24.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.22 kB
  Total+kin.    -6.901      -6.226      -5.542       0.743      -0.874      -3.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.97438234 eV

  energy  without entropy=    -1437.92154898  energy(sigma->0) =    -1437.95677122
 
 d Force = 0.1273942E+00[ 0.278E-02, 0.252E+00]  d Energy = 0.1269550E+00 0.439E-03
 d Force = 0.5373536E+01[ 0.333E+01, 0.742E+01]  d Ewald  = 0.5371645E+01 0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1303


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.974382  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.575695 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5373: real time    0.6831
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4640.48       4565.39

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4616: real time   15.8775


--------------------------------------- Iteration    564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0589
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7981: real time    3.7985
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9250: real time    3.9476

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1141793E+00  (-0.6149015E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6292197 magnetization 

  free energy =  -0.143808853664E+04  energy without entropy=  -0.143803746635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0711
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6369: real time    3.6372
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7642: real time    3.8014

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7921287E-02  (-0.8564265E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6248251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1264  2.1264  1.8358  1.6600  1.6600  1.4835  1.2669  1.2669  1.1392  1.1392
  0.7951  0.7951  0.6815  0.6815  0.6104  0.6104  0.6765  0.5648  0.4327  0.4327
  0.3581  0.3581  0.4382  0.4382  0.3101  0.3101  0.3848  0.3848  0.3244  0.3244
  0.3826  0.3826  0.3666  0.4185  0.4185

  free energy =  -0.143809645792E+04  energy without entropy=  -0.143804524975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0691
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3973: real time    3.3977
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5243: real time    3.5600

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3530159E-03  (-0.4806759E-03)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6249210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1285  2.1285  1.8112  1.6648  1.6648  1.5793  1.2871  1.2871  1.1178  1.1178
  0.7934  0.7934  0.7830  0.7830  0.6372  0.6372  0.6480  0.4447  0.4447  0.5251
  0.3576  0.3576  0.3703  0.3703  0.3108  0.3108  0.4335  0.4335  0.3234  0.3937
  0.3937  0.3787  0.4028  0.4028  0.3858  0.3858

  free energy =  -0.143809681094E+04  energy without entropy=  -0.143804571142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    564(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0643
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2478: real time    2.2481
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3202: real time    2.3401

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2012733E-04  (-0.5563111E-04)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6249210 magnetization 

  free energy =  -0.143809683107E+04  energy without entropy=  -0.143804573760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5600: real time    0.5604
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.75131-17180.85480-17167.04707   -66.74590  -321.33335  -152.26373
  Hartree  2432.66572  2545.14169  2556.90579   -77.90455  -320.33868  -119.43882
  E(xc)   -3987.23902 -3991.76430 -3990.17059     1.68265     1.32434     2.66344
  Local    2612.10435  2337.62825  2314.33354   144.90080   642.72252   268.56157
  n-local -2683.60293 -2683.60293 -2683.60293     0.00000     0.00000     0.00000
  augment  1409.86450  1409.86450  1409.86450     0.00000     0.00000     0.00000
  Kinetic 10500.22957 10503.61828 10501.21811    -1.46379    -3.48822    -2.68195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.36060   -35.60078   -34.13012     0.46921    -1.11339    -3.15948
  in kB     -26.53941   -25.28931   -24.24461     0.33331    -0.79091    -2.24437
  external pressure =      -25.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.66 kB
  Total+kin.    -7.251      -7.215      -5.500       1.024      -0.937      -4.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.09683107 eV

  energy  without entropy=    -1438.04573760  energy(sigma->0) =    -1438.07979991
 
 d Force = 0.1229741E+00[-0.164E-02, 0.248E+00]  d Energy = 0.1224487E+00 0.525E-03
 d Force = 0.4105109E+01[ 0.207E+01, 0.615E+01]  d Ewald  = 0.4103158E+01 0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.096831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.698144 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5362: real time    0.6320
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4639.36       4565.11

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4847: real time   15.7872


--------------------------------------- Iteration    565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0884
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7994: real time    3.8002
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9259: real time    3.9789

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1068424E+00  (-0.6877568E-02)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6232545 magnetization 

  free energy =  -0.143820365337E+04  energy without entropy=  -0.143815429148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0711
    SETDIJ:  cpu time    0.0253: real time    0.0265
     EDDAV:  cpu time    3.6057: real time    3.6061
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7540: real time    3.7730

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8342445E-02  (-0.9016803E-02)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6175841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1443  2.1443  1.9042  1.6921  1.6921  1.4378  1.3071  1.3071  1.1378  1.1378
  0.8164  0.8164  0.8217  0.8217  0.5883  0.5883  0.6358  0.6358  0.6248  0.2372
  0.3599  0.3599  0.5239  0.4219  0.4219  0.2736  0.4596  0.4596  0.3899  0.3899
  0.3585  0.3585  0.3488  0.3954  0.3954  0.4305  0.4180  0.4014

  free energy =  -0.143821199581E+04  energy without entropy=  -0.143816298031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0619: real time    0.0894
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.5130: real time    3.5134
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6674: real time    3.6976

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3838684E-03  (-0.5382612E-03)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6177777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1627  2.1627  1.9076  1.6913  1.6913  1.4911  1.2818  1.2818  1.1348  1.1348
  0.8764  0.8764  0.8068  0.8068  0.6550  0.6550  0.6278  0.6278  0.5318  0.5318
  0.6335  0.2222  0.3679  0.3679  0.2851  0.2851  0.4148  0.4148  0.4348  0.4348
  0.3581  0.3581  0.4096  0.4096  0.4312  0.3735  0.4080  0.3958  0.3958

  free energy =  -0.143821237968E+04  energy without entropy=  -0.143816330488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    565(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0758
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2239: real time    2.2242
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3010: real time    2.3257

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2348635E-04  (-0.5890709E-04)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6177777 magnetization 

  free energy =  -0.143821240317E+04  energy without entropy=  -0.143816331016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0365: real time    0.0364
    FORNL :  cpu time    0.5541: real time    0.5545
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.24873-17187.50964-17163.71294   -66.69742  -323.97691  -157.28507
  Hartree  2431.74705  2544.16711  2556.44193   -78.40262  -323.52207  -119.97847
  E(xc)   -3987.13686 -3991.58877 -3990.21072     1.68648     1.24251     2.71448
  Local    2612.42171  2344.59153  2311.44661   146.19369   648.73714   272.71248
  n-local -2683.70783 -2683.70783 -2683.70783     0.00000     0.00000     0.00000
  augment  1409.85583  1409.85583  1409.85583     0.00000     0.00000     0.00000
  Kinetic 10499.95581 10503.26709 10501.24021    -1.90752    -3.78467    -2.10313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.74450   -36.55617   -34.27841     0.87262    -1.30399    -3.93971
  in kB     -26.81212   -25.96798   -24.34995     0.61987    -0.92630    -2.79861
  external pressure =      -25.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.01 kB
  Total+kin.    -7.429      -8.156      -5.442       1.335      -1.034      -4.846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.21240317 eV

  energy  without entropy=    -1438.16331016  energy(sigma->0) =    -1438.19603883
 
 d Force = 0.1159944E+00[-0.929E-02, 0.241E+00]  d Energy = 0.1155721E+00 0.422E-03
 d Force = 0.2819956E+01[ 0.785E+00, 0.486E+01]  d Ewald  = 0.2818000E+01 0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.212403  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.813716 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5276: real time    0.6107
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4635.56       4565.39

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5841: real time   15.8822


--------------------------------------- Iteration    566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0753
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    3.7795: real time    3.7799
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9047: real time    3.9448

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9542217E-01  (-0.8078152E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6171873 magnetization 

  free energy =  -0.143830780185E+04  energy without entropy=  -0.143826122796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0675
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6107: real time    3.6124
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7514: real time    3.7734

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9524632E-02  (-0.1020559E-01)
 number of electron     895.9999921 magnetization 
 augmentation part      199.6119737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.2153  2.0263  1.8296  1.6090  1.6090  1.2108  1.2108  1.2200  1.2200  0.8891
  0.8891  0.7663  0.7113  0.7113  0.6246  0.6246  0.5566  0.5566  0.5800  0.5800
  0.2584  0.3933  0.3933  0.4616  0.4616  0.2821  0.3586  0.3586  0.4107  0.4107
  0.3354  0.3894  0.3894  0.3832  0.4082  0.4082

  free energy =  -0.143831732649E+04  energy without entropy=  -0.143827069907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0690
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.3910: real time    3.3914
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5303: real time    3.5553

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4378910E-03  (-0.5585595E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.6125495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.2481  1.9932  1.8552  1.8552  1.4998  1.2297  1.2297  1.2370  1.2370  0.8902
  0.8902  0.7618  0.7618  0.5996  0.5996  0.6712  0.6712  0.6783  0.5587  0.5587
  0.2590  0.3720  0.3720  0.4476  0.4476  0.3878  0.3878  0.2946  0.3564  0.3564
  0.4231  0.4231  0.4061  0.4061  0.3915  0.3915  0.3369

  free energy =  -0.143831776438E+04  energy without entropy=  -0.143827109505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    566(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0718
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3055: real time    2.3057
       DOS:  cpu time    0.0019: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3821: real time    2.4062

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4526553E-04  (-0.6359992E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.6125495 magnetization 

  free energy =  -0.143831780964E+04  energy without entropy=  -0.143827113511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5645: real time    0.5648
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17344.36864-17193.09367-17160.53257   -66.63851  -327.55460  -162.36453
  Hartree  2430.90450  2543.77865  2556.10249   -78.82424  -327.54622  -120.46328
  E(xc)   -3987.04990 -3991.40421 -3990.22723     1.67765     1.15584     2.77200
  Local    2612.28068  2349.92979  2308.55297   147.42632   656.50183   276.89861
  n-local -2683.76221 -2683.76221 -2683.76221     0.00000     0.00000     0.00000
  augment  1409.87775  1409.87775  1409.87775     0.00000     0.00000     0.00000
  Kinetic 10499.77332 10502.89503 10501.17926    -2.32743    -4.06399    -1.52532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.97597   -37.41035   -34.44102     1.31378    -1.50714    -4.68252
  in kB     -26.97654   -26.57475   -24.46546     0.93326    -1.07061    -3.32627
  external pressure =      -26.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.31 kB
  Total+kin.    -7.483      -9.026      -5.411       1.669      -1.144      -5.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.31780964 eV

  energy  without entropy=    -1438.27113511  energy(sigma->0) =    -1438.30225146
 
 d Force = 0.1054581E+00[-0.209E-01, 0.232E+00]  d Energy = 0.1054065E+00 0.516E-04
 d Force = 0.1525469E+01[-0.505E+00, 0.356E+01]  d Ewald  = 0.1523563E+01 0.191E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.317810  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.919122 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5299: real time    0.6520
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4634.02       4564.41

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5221: real time   15.8294


--------------------------------------- Iteration    567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.8181: real time    3.8187
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9429: real time    3.9751

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.8103445E-01  (-0.8189518E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6130210 magnetization 

  free energy =  -0.143839879883E+04  energy without entropy=  -0.143835443801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0810
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6094: real time    3.6098
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7478: real time    3.7870

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9317307E-02  (-0.1001098E-01)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6062531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.1353  1.9801  1.9801  1.8642  1.4912  1.2211  1.2211  1.2449  1.2449  0.9837
  0.8657  0.8657  0.8515  0.8515  0.6197  0.6197  0.6513  0.6513  0.5501  0.5501
  0.5765  0.3885  0.3885  0.2586  0.5257  0.4525  0.4525  0.2983  0.2983  0.3796
  0.3796  0.3769  0.3769  0.4533  0.4533  0.3883  0.3883  0.3864  0.3864

  free energy =  -0.143840811613E+04  energy without entropy=  -0.143836367496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0676: real time    0.1027
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4156: real time    3.4159
       DOS:  cpu time    0.0022: real time    0.0108
    CHARGE:  cpu time    0.0578: real time    0.0630
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5767: real time    3.6275

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4344227E-03  (-0.5379418E-03)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6065399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.1752  1.9138  1.8134  1.8134  1.2939  1.2939  1.1911  1.1911  0.8481  0.8481
  0.8768  0.8768  0.6483  0.6483  0.7741  0.5331  0.5331  0.5741  0.5741  0.5070
  0.5070  0.4906  0.3505  0.3505  0.3829  0.3829  0.2728  0.2969  0.2969  0.4074
  0.4074  0.3687  0.3687  0.4068  0.4068

  free energy =  -0.143840855056E+04  energy without entropy=  -0.143836422588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    567(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0847
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3131: real time    2.3134
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3851: real time    2.4245

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4736344E-04  (-0.6394533E-04)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6065399 magnetization 

  free energy =  -0.143840859792E+04  energy without entropy=  -0.143836430691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5606: real time    0.5610
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.22531-17197.35009-17157.64847   -66.55816  -332.08462  -167.47615
  Hartree  2430.26249  2544.29188  2556.22127   -79.14913  -331.89781  -120.94089
  E(xc)   -3986.99400 -3991.23447 -3990.23744     1.65263     1.05701     2.82893
  Local    2611.70475  2353.04597  2305.52109   148.54413   665.40629   281.15088
  n-local -2683.70724 -2683.70724 -2683.70724     0.00000     0.00000     0.00000
  augment  1409.87214  1409.87214  1409.87214     0.00000     0.00000     0.00000
  Kinetic 10499.60867 10502.47308 10500.98517    -2.69550    -4.26840    -0.94326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.10997   -38.24020   -34.62496     1.79397    -1.78752    -5.38049
  in kB     -27.07173   -27.16424   -24.59612     1.27436    -1.26978    -3.82208
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.58 kB
  Total+kin.    -7.454      -9.877      -5.414       2.025      -1.312      -5.852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.40859792 eV

  energy  without entropy=    -1438.36430691  energy(sigma->0) =    -1438.39383425
 
 d Force = 0.9069529E-01[-0.370E-01, 0.218E+00]  d Energy = 0.9078828E-01-0.930E-04
 d Force = 0.2302122E+00[-0.179E+01, 0.225E+01]  d Ewald  = 0.2284327E+00 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.408598  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.009910 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5367: real time    0.6629
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4635.28       4571.44

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5940: real time   15.9946


--------------------------------------- Iteration    568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0819
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7973: real time    3.7977
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9309: real time    3.9684

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6256202E-01  (-0.6511401E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6045168 magnetization 

  free energy =  -0.143847111258E+04  energy without entropy=  -0.143842874118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0984
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.6080: real time    3.6084
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7643: real time    3.8030

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8373614E-02  (-0.9013909E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5986435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.1485  1.8860  1.8860  1.5841  1.5841  1.2900  1.2900  1.1855  1.1855  0.8860
  0.8860  0.8098  0.8098  0.7106  0.7106  0.6430  0.6430  0.5256  0.5256  0.4789
  0.4789  0.4970  0.4970  0.3491  0.3491  0.4140  0.4140  0.2632  0.2774  0.3847
  0.3847  0.4032  0.4032  0.3280  0.3761  0.3761  0.3766

  free energy =  -0.143847948619E+04  energy without entropy=  -0.143843727272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0754
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3353: real time    3.3357
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4782: real time    3.5063

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3908213E-03  (-0.4767009E-03)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6000615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1169  1.8944  1.8944  1.6338  1.6338  1.3263  1.3263  1.2191  1.2191  0.8981
  0.8981  0.7414  0.7414  0.7822  0.7822  0.5572  0.5572  0.6714  0.6714  0.4589
  0.4589  0.3401  0.3401  0.4954  0.4954  0.4593  0.4593  0.4160  0.4160  0.3754
  0.3754  0.2636  0.2795  0.3342  0.4010  0.4010  0.3627  0.3627

  free energy =  -0.143847987701E+04  energy without entropy=  -0.143843760311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    568(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2312: real time    2.2315
       DOS:  cpu time    0.0018: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.2915: real time    2.3282

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3893959E-04  (-0.5140419E-04)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6000615 magnetization 

  free energy =  -0.143847991595E+04  energy without entropy=  -0.143843769008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0082: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.93252-17200.04619-17155.18308   -66.44768  -337.55180  -172.59147
  Hartree  2429.45742  2546.01162  2556.50892   -79.34217  -336.74352  -121.34164
  E(xc)   -3986.96729 -3991.08432 -3990.23721     1.61340     0.95508     2.88734
  Local    2611.13666  2353.38779  2302.73657   149.51310   675.66327   285.42986
  n-local -2683.53630 -2683.53630 -2683.53630     0.00000     0.00000     0.00000
  augment  1409.84348  1409.84348  1409.84348     0.00000     0.00000     0.00000
  Kinetic 10499.46746 10502.04398 10500.66849    -3.00486    -4.41611    -0.37090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.16258   -39.01142   -34.83061     2.33179    -2.09307    -5.98681
  in kB     -27.10910   -27.71208   -24.74221     1.65641    -1.48683    -4.25278
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.83 kB
  Total+kin.    -7.359     -10.678      -5.452       2.413      -1.501      -6.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.47991595 eV

  energy  without entropy=    -1438.43769008  energy(sigma->0) =    -1438.46584066
 
 d Force = 0.7147094E-01[-0.574E-01, 0.200E+00]  d Energy = 0.7131803E-01 0.153E-03
 d Force =-0.1060585E+01[-0.308E+01, 0.959E+00]  d Ewald  =-0.1062215E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1196


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.479916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.081229 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5328: real time    0.6731
    FEWALD:  cpu time    0.0076: real time    0.0079

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4635.56       4576.78

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4271: real time   15.7969


--------------------------------------- Iteration    569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0888
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7967: real time    3.7971
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9230: real time    3.9768

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4053640E-01  (-0.4694325E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5980325 magnetization 

  free energy =  -0.143852041342E+04  energy without entropy=  -0.143848025269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6530: real time    3.6534
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7844: real time    3.8155

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6289619E-02  (-0.6913915E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5909478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.2350  1.9390  1.8110  1.5399  1.5399  1.4297  1.3154  1.1570  1.1570  0.8235
  0.8235  0.8450  0.8450  0.6054  0.6054  0.5051  0.5051  0.5852  0.5852  0.5283
  0.5283  0.2707  0.2707  0.3660  0.3660  0.4079  0.4079  0.4291  0.4291  0.3266
  0.3266  0.3406  0.4125  0.4125  0.4162

  free energy =  -0.143852670303E+04  energy without entropy=  -0.143848641532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0611
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.1818: real time    3.1821
       DOS:  cpu time    0.0021: real time    0.0042
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.3187: real time    3.3394

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2537006E-03  (-0.3660193E-03)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5927895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.2423  1.8949  1.8949  1.5545  1.5545  1.3717  1.3717  1.1750  1.1750  0.8634
  0.8634  0.8453  0.8453  0.6269  0.6269  0.5587  0.5587  0.5810  0.5810  0.5365
  0.5365  0.4076  0.4076  0.3863  0.3863  0.2713  0.2713  0.4239  0.4239  0.3259
  0.3259  0.3277  0.3904  0.3904  0.4210  0.4210

  free energy =  -0.143852695674E+04  energy without entropy=  -0.143848670968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    569(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0734
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2061: real time    2.2064
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2855: real time    2.3099

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1241949E-04  (-0.4694740E-04)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5927895 magnetization 

  free energy =  -0.143852696916E+04  energy without entropy=  -0.143848674696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.60011-17200.98064-17153.23824   -66.30301  -343.90767  -177.68108
  Hartree  2428.66430  2548.67544  2557.05039   -79.55577  -342.11479  -121.81440
  E(xc)   -3986.96746 -3990.95439 -3990.22877     1.56204     0.84970     2.94481
  Local    2610.53100  2351.07475  2300.21713   150.51190   687.22362   289.86142
  n-local -2683.28289 -2683.28289 -2683.28289     0.00000     0.00000     0.00000
  augment  1409.79533  1409.79533  1409.79533     0.00000     0.00000     0.00000
  Kinetic 10499.36298 10501.60166 10500.27289    -3.25032    -4.50329     0.19326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.12832   -39.70221   -35.04563     2.96485    -2.45244    -6.49599
  in kB     -27.08477   -28.20279   -24.89495     2.10610    -1.74211    -4.61448
  external pressure =      -26.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.04 kB
  Total+kin.    -7.197     -11.410      -5.516       2.855      -1.732      -6.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.52696916 eV

  energy  without entropy=    -1438.48674696  energy(sigma->0) =    -1438.51356176
 
 d Force = 0.4726978E-01[-0.835E-01, 0.178E+00]  d Energy = 0.4705320E-01 0.217E-03
 d Force =-0.2341419E+01[-0.436E+01,-0.326E+00]  d Ewald  =-0.2342840E+01 0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.526969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.128282 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5387: real time    0.6149
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4630.36       4580.30

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.2618: real time   15.6253


--------------------------------------- Iteration    570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1885
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7619: real time    3.7623
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    4.0412

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1071149E-01  (-0.5173521E-02)
 number of electron     895.9999877 magnetization 
 augmentation part      199.5913103 magnetization 

  free energy =  -0.143853766823E+04  energy without entropy=  -0.143849982269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0874
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6655: real time    3.6659
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8085: real time    3.8482

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6543420E-02  (-0.7202318E-02)
 number of electron     895.9999877 magnetization 
 augmentation part      199.5889911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.2771  1.8913  1.8913  1.6199  1.6199  1.3538  1.3538  1.4000  1.4000  0.9048
  0.9048  0.7049  0.7049  0.7858  0.7858  0.5983  0.5983  0.4773  0.4773  0.5933
  0.5933  0.4778  0.4778  0.3896  0.3896  0.2704  0.2704  0.4281  0.4281  0.3595
  0.3595  0.4259  0.4259  0.3099  0.3389  0.3389  0.4112  0.3826

  free energy =  -0.143854421165E+04  energy without entropy=  -0.143850663459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0765
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3215: real time    3.3218
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4489: real time    3.4925

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2736292E-03  (-0.3904155E-03)
 number of electron     895.9999877 magnetization 
 augmentation part      199.5880291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.2864  1.8862  1.8862  1.6468  1.6468  1.3655  1.3655  1.4060  1.3010  0.9539
  0.9539  0.7866  0.7866  0.8209  0.8209  0.5830  0.5830  0.5049  0.5049  0.5952
  0.5952  0.4857  0.4857  0.3964  0.3964  0.3008  0.3008  0.4051  0.4051  0.3101
  0.3101  0.4114  0.4114  0.3374  0.3523  0.3523  0.4400  0.4400  0.3973

  free energy =  -0.143854448528E+04  energy without entropy=  -0.143850655614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    570(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0696
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    2.1890: real time    2.1892
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2506: real time    2.2854

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1706184E-04  (-0.4015827E-04)
 number of electron     895.9999877 magnetization 
 augmentation part      199.5880291 magnetization 

  free energy =  -0.143854450234E+04  energy without entropy=  -0.143850672468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.32809-17199.99154-17151.89200   -66.12267  -351.07699  -182.71634
  Hartree  2427.88976  2552.42366  2557.56330   -79.72904  -347.93338  -122.49948
  E(xc)   -3986.98311 -3990.83716 -3990.20619     1.49921     0.74390     2.99833
  Local    2610.00379  2345.88899  2298.36474   151.45745   699.95134   294.55345
  n-local -2683.02969 -2683.02969 -2683.02969     0.00000     0.00000     0.00000
  augment  1409.76270  1409.76270  1409.76270     0.00000     0.00000     0.00000
  Kinetic 10499.32031 10501.18459 10499.87986    -3.44859    -4.52866     0.76038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.99580   -40.22991   -35.18876     3.65636    -2.84379    -6.90367
  in kB     -26.99063   -28.57765   -24.99662     2.59733    -2.02011    -4.90408
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.18 kB
  Total+kin.    -6.965     -12.009      -5.551       3.324      -1.986      -6.870


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.54450234 eV

  energy  without entropy=    -1438.50672468  energy(sigma->0) =    -1438.53190979
 
 d Force = 0.1772678E-01[-0.115E+00, 0.150E+00]  d Energy = 0.1753318E-01 0.194E-03
 d Force =-0.3606687E+01[-0.562E+01,-0.159E+01]  d Ewald  =-0.3607854E+01 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1354


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.544502  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.145815 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5374: real time    0.6903
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4628.39       4586.77

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3713: real time   15.9333


--------------------------------------- Iteration    571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0709
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7009: real time    3.7012
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8263: real time    3.8618

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2384004E-01  (-0.5296561E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5895627 magnetization 

  free energy =  -0.143852064524E+04  energy without entropy=  -0.143848595746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0772
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6886: real time    3.6890
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8348: real time    3.8611

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6510777E-02  (-0.7146420E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5839165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1299  1.7943  1.7544  1.7544  1.5315  1.4396  1.4396  1.3261  0.8392  0.8392
  0.8580  0.8580  0.7783  0.7783  0.5912  0.5912  0.4061  0.4061  0.6087  0.5535
  0.5535  0.3472  0.3472  0.2756  0.3505  0.3505  0.3284  0.3999  0.3999  0.4516
  0.4516  0.4007  0.4007  0.4039  0.4039  0.4338

  free energy =  -0.143852715602E+04  energy without entropy=  -0.143849264773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0653
    SETDIJ:  cpu time    0.0248: real time    0.0254
     EDDAV:  cpu time    3.3040: real time    3.3044
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4430: real time    3.4647

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2631271E-03  (-0.3697655E-03)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5841823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1432  1.7530  1.7530  1.7074  1.7074  1.4164  1.4164  1.3161  0.8318  0.8318
  0.7907  0.7907  0.8594  0.8594  0.6439  0.6439  0.6967  0.4628  0.4628  0.5500
  0.5165  0.5165  0.3548  0.3548  0.2769  0.3095  0.3095  0.3960  0.3960  0.4315
  0.4315  0.3505  0.3663  0.3663  0.4079  0.4186  0.4186

  free energy =  -0.143852741915E+04  energy without entropy=  -0.143849278194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    571(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    2.1773: real time    2.1775
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2480: real time    2.2688

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1853608E-04  (-0.3775939E-04)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5841823 magnetization 

  free energy =  -0.143852743768E+04  energy without entropy=  -0.143849288071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5621: real time    0.5655
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0643: real time    0.0669
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.19970-17196.96048-17151.20038   -65.90820  -358.96323  -187.67008
  Hartree  2427.06704  2557.41432  2558.18103   -79.80827  -354.16266  -123.18622
  E(xc)   -3987.02106 -3990.73898 -3990.17583     1.42397     0.63745     3.04582
  Local    2609.73826  2337.58261  2297.12108   152.28252   713.70281   299.29178
  n-local -2682.73593 -2682.73593 -2682.73593     0.00000     0.00000     0.00000
  augment  1409.73376  1409.73376  1409.73376     0.00000     0.00000     0.00000
  Kinetic 10499.34286 10500.79183 10499.52394    -3.58738    -4.50312     1.32682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.70624   -40.54435   -35.18381     4.40265    -3.28875    -7.19188
  in kB     -26.78493   -28.80101   -24.99311     3.12746    -2.33619    -5.10881
  external pressure =      -26.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.19 kB
  Total+kin.    -6.623     -12.438      -5.502       3.816      -2.280      -7.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.52743768 eV

  energy  without entropy=    -1438.49288071  energy(sigma->0) =    -1438.51591869
 
 d Force =-0.1690014E-01[-0.151E+00, 0.117E+00]  d Energy =-0.1706466E-01 0.165E-03
 d Force =-0.4850287E+01[-0.686E+01,-0.284E+01]  d Ewald  =-0.4851200E+01 0.913E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1205


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.527438  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.128750 eV

  maximum distance moved by ions :      0.33E-02

    WAVPRE:  cpu time    0.5340: real time    0.6634
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4625.44       4590.42

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3123: real time   15.6405


--------------------------------------- Iteration    572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0869
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6980: real time    3.6984
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8239: real time    3.8808

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6451166E-01  (-0.5133997E-02)
 number of electron     895.9999693 magnetization 
 augmentation part      199.5868409 magnetization 

  free energy =  -0.143846290749E+04  energy without entropy=  -0.143843277911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0800
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6921: real time    3.6925
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8690

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7728534E-02  (-0.8371627E-02)
 number of electron     895.9999693 magnetization 
 augmentation part      199.5833694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.0937  1.8923  1.7891  1.7891  1.7392  1.4067  1.4067  1.3226  0.8798  0.8798
  0.7859  0.7859  0.9049  0.7990  0.7990  0.8307  0.7168  0.5698  0.5698  0.4277
  0.4277  0.5253  0.5253  0.2513  0.3879  0.3879  0.3201  0.3201  0.4562  0.4562
  0.3415  0.3415  0.4030  0.4030  0.3318  0.3596  0.4336  0.4069  0.4069

  free energy =  -0.143847063602E+04  energy without entropy=  -0.143844028253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0655
    SETDIJ:  cpu time    0.0244: real time    0.0248
     EDDAV:  cpu time    3.2981: real time    3.2984
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4348: real time    3.4585

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3163639E-03  (-0.4331112E-03)
 number of electron     895.9999693 magnetization 
 augmentation part      199.5839309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.3349  1.8274  1.8274  1.8444  1.4302  1.4145  1.4145  1.0608  0.9139  0.9139
  0.8990  0.7362  0.7362  0.6047  0.6047  0.4965  0.4965  0.4504  0.4504  0.2390
  0.4142  0.4142  0.5121  0.5121  0.4730  0.4730  0.4187  0.4187  0.3615  0.3615
  0.3755  0.3755  0.3896  0.3500  0.3269

  free energy =  -0.143847095239E+04  energy without entropy=  -0.143844066248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    572(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0809
    SETDIJ:  cpu time    0.0245: real time    0.0252
     EDDAV:  cpu time    2.2079: real time    2.2082
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2690: real time    2.3162

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3310567E-04  (-0.4542359E-04)
 number of electron     895.9999693 magnetization 
 augmentation part      199.5839309 magnetization 

  free energy =  -0.143847098549E+04  energy without entropy=  -0.143844069391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.27875-17191.81742-17151.19661   -65.66280  -367.45450  -192.51677
  Hartree  2426.25535  2563.63623  2558.85005   -79.85468  -360.77326  -123.99721
  E(xc)   -3987.07956 -3990.66046 -3990.14690     1.34425     0.53498     3.08511
  Local    2609.73322  2326.15034  2296.60202   153.06688   728.37801   304.16167
  n-local -2682.49830 -2682.49830 -2682.49830     0.00000     0.00000     0.00000
  augment  1409.71262  1409.71262  1409.71262     0.00000     0.00000     0.00000
  Kinetic 10499.44114 10500.42149 10499.29073    -3.70283    -4.45758     1.89921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.34575   -40.68697   -35.01787     5.19081    -3.77235    -7.36799
  in kB     -26.52886   -28.90233   -24.87523     3.68734    -2.67972    -5.23391
  external pressure =      -26.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -8.11 kB
  Total+kin.    -6.236     -12.723      -5.358       4.320      -2.603      -7.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.47098549 eV

  energy  without entropy=    -1438.44069391  energy(sigma->0) =    -1438.46088830
 
 d Force =-0.5640509E-01[-0.193E+00, 0.797E-01]  d Energy =-0.5645219E-01 0.471E-04
 d Force =-0.6067551E+01[-0.808E+01,-0.406E+01]  d Ewald  =-0.6068180E+01 0.630E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1326


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.470985  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.072298 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5288: real time    0.6133
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4629.09       4588.88

    ORTHCH:  cpu time    0.2631: real time    0.2632
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.2919: real time   15.6465


--------------------------------------- Iteration    573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0929
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7142: real time    3.7206
       DOS:  cpu time    0.0019: real time    0.0063
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8401: real time    3.9069

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1103420E+00  (-0.6171220E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.5884980 magnetization 

  free energy =  -0.143836061037E+04  energy without entropy=  -0.143833522951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0886
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6777: real time    3.6780
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8262: real time    3.8608

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9787360E-02  (-0.1042815E-01)
 number of electron     895.9999642 magnetization 
 augmentation part      199.5823925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.2786  1.8930  1.8930  1.8494  1.4356  1.4356  1.4194  1.0846  1.0846  0.9544
  0.9544  0.7481  0.7481  0.6621  0.6621  0.5786  0.5786  0.6212  0.6212  0.4691
  0.4691  0.2479  0.4488  0.4488  0.4266  0.4266  0.3578  0.3578  0.4459  0.4459
  0.3491  0.3491  0.4050  0.4050  0.3552  0.3552  0.4001

  free energy =  -0.143837039773E+04  energy without entropy=  -0.143834498951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0619: real time    0.1037
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3721: real time    3.3724
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5279: real time    3.5712

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4027313E-03  (-0.5671633E-03)
 number of electron     895.9999642 magnetization 
 augmentation part      199.5817986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.2578  1.9027  1.9027  1.8931  1.4532  1.4532  1.4050  1.0781  1.0781  1.0282
  1.0282  0.7858  0.7858  0.6788  0.6788  0.6092  0.6092  0.4899  0.4899  0.6288
  0.4545  0.4545  0.2492  0.4083  0.4083  0.3698  0.3698  0.3311  0.3311  0.4704
  0.4704  0.4563  0.4563  0.4024  0.4024  0.3578  0.3788  0.3977

  free energy =  -0.143837080046E+04  energy without entropy=  -0.143834538779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    573(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0697
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2910: real time    2.2913
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3661: real time    2.3895

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3327469E-04  (-0.6330238E-04)
 number of electron     895.9999642 magnetization 
 augmentation part      199.5817986 magnetization 

  free energy =  -0.143837083373E+04  energy without entropy=  -0.143834544162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5656: real time    0.5662
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0667: real time    0.0669
    FORHAR:  cpu time    0.0428: real time    0.0439
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.60582-17184.54296-17151.89116   -65.39056  -376.43039  -197.23244
  Hartree  2425.41390  2570.93050  2559.57906   -79.72530  -367.71705  -124.97109
  E(xc)   -3987.16714 -3990.61451 -3990.13060     1.25616     0.43854     3.11689
  Local    2610.02229  2311.65902  2296.70874   153.61418   743.83501   309.19118
  n-local -2682.30613 -2682.30613 -2682.30613     0.00000     0.00000     0.00000
  augment  1409.65785  1409.65785  1409.65785     0.00000     0.00000     0.00000
  Kinetic 10499.60063 10500.10049 10499.21039    -3.77933    -4.40549     2.46329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.01591   -40.74722   -34.80332     5.97515    -4.27937    -7.43218
  in kB     -26.29455   -28.94512   -24.72283     4.24450    -3.03988    -5.27951
  external pressure =      -26.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -8.00 kB
  Total+kin.    -5.878     -12.927      -5.198       4.803      -2.943      -7.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.37083373 eV

  energy  without entropy=    -1438.34544162  energy(sigma->0) =    -1438.36236970
 
 d Force =-0.1002060E+00[-0.238E+00, 0.376E-01]  d Energy =-0.1001518E+00-0.543E-04
 d Force =-0.7252759E+01[-0.926E+01,-0.524E+01]  d Ewald  =-0.7253121E+01 0.362E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.370834  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.972146 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5371: real time    0.6486
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4628.67       4587.61

    ORTHCH:  cpu time    0.2563: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5245: real time   15.9618


--------------------------------------- Iteration    574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0912
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7510: real time    3.7513
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8768: real time    3.9382

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1570368E+00  (-0.5694523E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.5841453 magnetization 

  free energy =  -0.143821376364E+04  energy without entropy=  -0.143819299398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0926
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6312: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7777: real time    3.8146

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9263503E-02  (-0.9928075E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.5837293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2232  1.9570  1.9570  1.9528  1.5440  1.3431  1.3431  1.0535  1.0535  0.9040
  0.9040  0.7690  0.7690  0.5950  0.5950  0.6166  0.6166  0.5222  0.5222  0.3769
  0.3769  0.5536  0.5536  0.2673  0.2936  0.2936  0.4352  0.4352  0.4152  0.4152
  0.3437  0.4398  0.4398  0.3841  0.3841

  free energy =  -0.143822302715E+04  energy without entropy=  -0.143820245449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0650: real time    0.0867
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3626: real time    3.3629
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5220: real time    3.5447

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4162762E-03  (-0.5222031E-03)
 number of electron     895.9999759 magnetization 
 augmentation part      199.5827822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.2375  1.9729  1.9729  1.9517  1.5208  1.4225  1.4225  1.0791  1.0791  0.9011
  0.9011  0.6833  0.6833  0.6869  0.6869  0.6968  0.6968  0.4826  0.4826  0.5838
  0.5838  0.2400  0.3825  0.3825  0.3028  0.3028  0.4070  0.4070  0.4481  0.4481
  0.3757  0.3757  0.4246  0.4246  0.4292  0.4292

  free energy =  -0.143822344342E+04  energy without entropy=  -0.143820304334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    574(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0777
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2957: real time    2.2960
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3759: real time    2.4012

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1660967E-04  (-0.6133268E-04)
 number of electron     895.9999759 magnetization 
 augmentation part      199.5827822 magnetization 

  free energy =  -0.143822346003E+04  energy without entropy=  -0.143820289751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.19938-17175.16878-17153.27149   -65.09598  -385.76762  -201.79716
  Hartree  2424.33432  2579.66050  2560.38864   -79.55029  -374.90248  -126.21040
  E(xc)   -3987.28821 -3990.60532 -3990.13973     1.16584     0.35135     3.13592
  Local    2610.86977  2293.84376  2297.42970   154.05409   759.89398   314.40754
  n-local -2682.19383 -2682.19383 -2682.19383     0.00000     0.00000     0.00000
  augment  1409.56466  1409.56466  1409.56466     0.00000     0.00000     0.00000
  Kinetic 10499.78487 10499.78288 10499.30494    -3.84759    -4.38065     3.04430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.75928   -40.74761   -34.54858     6.72607    -4.80542    -7.41981
  in kB     -26.11225   -28.94540   -24.54187     4.77792    -3.41357    -5.27072
  external pressure =      -26.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.89 kB
  Total+kin.    -5.579     -13.065      -5.028       5.247      -3.298      -7.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.22346003 eV

  energy  without entropy=    -1438.20289751  energy(sigma->0) =    -1438.21660586
 
 d Force =-0.1471837E+00[-0.286E+00,-0.822E-02]  d Energy =-0.1473737E+00 0.190E-03
 d Force =-0.8400287E+01[-0.104E+02,-0.639E+01]  d Ewald  =-0.8400393E+01 0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1167


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.223460  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.824773 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5394: real time    0.6283
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4627.12       4586.91

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4968: real time   15.8433


--------------------------------------- Iteration    575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0647
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7359: real time    3.7362
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8618: real time    3.8928

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2076427E+00  (-0.6360480E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5877403 magnetization 

  free energy =  -0.143801580075E+04  energy without entropy=  -0.143799884442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0779
    SETDIJ:  cpu time    0.0253: real time    0.0297
     EDDAV:  cpu time    3.6213: real time    3.6216
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.7963

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1002610E-01  (-0.1070052E-01)
 number of electron     896.0000056 magnetization 
 augmentation part      199.5818181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.1105  1.9703  1.9703  1.9760  1.5453  1.4756  1.4756  1.1426  1.1426  0.9882
  0.9882  0.8577  0.8577  0.7701  0.7701  0.6154  0.6154  0.5062  0.5062  0.5937
  0.5937  0.2214  0.3911  0.3911  0.4313  0.4313  0.3470  0.3470  0.3262  0.3262
  0.4567  0.4567  0.4760  0.4043  0.4043  0.4372  0.3873  0.3873

  free energy =  -0.143802582685E+04  energy without entropy=  -0.143800892580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.1017
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4676: real time    3.4680
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6115: real time    3.6692

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3906951E-03  (-0.5943595E-03)
 number of electron     896.0000056 magnetization 
 augmentation part      199.5839867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.0356  2.0356  1.9817  1.9817  1.7302  1.4647  1.4647  1.1344  1.1344  0.9886
  0.9886  0.8677  0.8677  0.7832  0.7832  0.6236  0.6236  0.5192  0.5192  0.5873
  0.5873  0.4596  0.4596  0.2127  0.4667  0.4667  0.3445  0.3445  0.2646  0.4310
  0.4310  0.3616  0.3616  0.3277  0.4300  0.4300  0.3724  0.4051  0.4051

  free energy =  -0.143802621755E+04  energy without entropy=  -0.143800933299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    575(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0740
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2879: real time    2.2886
       DOS:  cpu time    0.0018: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3471: real time    2.3853

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2156449E-04  (-0.6446840E-04)
 number of electron     896.0000056 magnetization 
 augmentation part      199.5839867 magnetization 

  free energy =  -0.143802623911E+04  energy without entropy=  -0.143800946329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5634: real time    0.5638
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.05691-17163.77781-17155.30218   -64.78371  -395.34569  -206.19354
  Hartree  2423.14519  2588.93122  2561.10002   -79.15124  -382.11328  -127.46293
  E(xc)   -3987.43966 -3990.62922 -3990.16558     1.07554     0.27085     3.14888
  Local    2612.08567  2273.65351  2298.88369   154.20907   776.24915   319.59000
  n-local -2682.20603 -2682.20603 -2682.20603     0.00000     0.00000     0.00000
  augment  1409.45081  1409.45081  1409.45081     0.00000     0.00000     0.00000
  Kinetic 10500.10043 10499.55792 10499.66404    -3.91236    -4.38405     3.60210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.55198   -40.65106   -34.20671     7.43730    -5.32303    -7.31549
  in kB     -25.96500   -28.87682   -24.29902     5.28315    -3.78126    -5.19662
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.75 kB
  Total+kin.    -5.323     -13.111      -4.813       5.647      -3.649      -6.944


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.02623911 eV

  energy  without entropy=    -1438.00946329  energy(sigma->0) =    -1438.02064717
 
 d Force =-0.1968734E+00[-0.338E+00,-0.561E-01]  d Energy =-0.1972209E+00 0.348E-03
 d Force =-0.9502811E+01[-0.115E+02,-0.749E+01]  d Ewald  =-0.9502686E+01-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1349


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.026239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.627552 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5306: real time    0.5929
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4625.58       4592.95

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5169: real time   16.1323


--------------------------------------- Iteration    576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0812
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.7140: real time    3.7143
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8413: real time    3.8858

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2581931E+00  (-0.5764352E-02)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5885400 magnetization 

  free energy =  -0.143776802449E+04  energy without entropy=  -0.143775265708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6647: real time    3.6651
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0068: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.8276

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9800431E-02  (-0.1052071E-01)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5876820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  1.9764  1.9764  1.9061  1.7473  1.7473  1.2616  1.2616  1.0642  1.0642  0.9324
  0.9324  0.7019  0.7019  0.8112  0.8112  0.4903  0.4903  0.5785  0.5785  0.6002
  0.6002  0.2203  0.3626  0.3626  0.4048  0.4048  0.4683  0.4683  0.3596  0.3596
  0.3356  0.3356  0.4407  0.3744  0.4009  0.4009

  free energy =  -0.143777782492E+04  energy without entropy=  -0.143776223196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4026: real time    3.4030
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5403: real time    3.5614

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3105616E-03  (-0.5652263E-03)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5882652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  1.9671  1.9671  1.9285  1.7259  1.7259  1.2866  1.2866  1.1884  1.1884  0.8754
  0.8754  0.7607  0.7607  0.7932  0.7932  0.5012  0.5012  0.6182  0.6182  0.5781
  0.5781  0.2040  0.3672  0.3672  0.3796  0.3796  0.4890  0.4890  0.4426  0.4426
  0.3617  0.3617  0.3336  0.3336  0.3753  0.4113  0.4113

  free energy =  -0.143777813548E+04  energy without entropy=  -0.143776269068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    576(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2101: real time    2.2104
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2717: real time    2.2984

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2712010E-04  (-0.6055938E-04)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5882652 magnetization 

  free energy =  -0.143777816260E+04  energy without entropy=  -0.143776257515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.15714-17150.50477-17157.92581   -64.45491  -405.05230  -210.40606
  Hartree  2421.94301  2599.66944  2561.90000   -78.69464  -389.69211  -128.98312
  E(xc)   -3987.60562 -3990.67072 -3990.20058     0.98455     0.19595     3.14867
  Local    2613.73086  2250.45149  2300.95099   154.20165   793.17062   324.90307
  n-local -2682.34594 -2682.34594 -2682.34594     0.00000     0.00000     0.00000
  augment  1409.36344  1409.36344  1409.36344     0.00000     0.00000     0.00000
  Kinetic 10500.50548 10499.37850 10500.25289    -3.97066    -4.45233     4.18363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.19739   -40.29003   -33.63649     8.06599    -5.83018    -7.15381
  in kB     -25.71311   -28.62036   -23.89396     5.72974    -4.14152    -5.08176
  external pressure =      -26.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.46 kB
  Total+kin.    -4.970     -12.946      -4.454       5.978      -3.996      -6.758


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.77816260 eV

  energy  without entropy=    -1437.76257515  energy(sigma->0) =    -1437.77296679
 
 d Force =-0.2477801E+00[-0.389E+00,-0.107E+00]  d Energy =-0.2480765E+00 0.296E-03
 d Force =-0.1054950E+02[-0.126E+02,-0.854E+01]  d Ewald  =-0.1054916E+02-0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1445


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.778163  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.379475 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5351: real time    0.6772
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4625.86       4591.69

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3953: real time   17.6240


--------------------------------------- Iteration    577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0666
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7625: real time    3.7629
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8883: real time    3.9188

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3073711E+00  (-0.4932254E-02)
 number of electron     896.0000479 magnetization 
 augmentation part      199.5996500 magnetization 

  free energy =  -0.143747076435E+04  energy without entropy=  -0.143745248811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0659
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6632: real time    3.6635
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8024: real time    3.8230

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8701276E-02  (-0.9333698E-02)
 number of electron     896.0000479 magnetization 
 augmentation part      199.5972479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  1.9902  1.9902  1.9699  1.7284  1.7284  1.2658  1.2658  1.2370  1.2370  0.8878
  0.8878  1.0219  0.8310  0.8310  0.8088  0.6679  0.6679  0.5906  0.5906  0.4592
  0.4592  0.5608  0.5608  0.3683  0.3683  0.4944  0.4944  0.4102  0.4102  0.2795
  0.2795  0.3281  0.3281  0.3670  0.3670  0.4223  0.4223  0.3779  0.3474

  free energy =  -0.143747946563E+04  energy without entropy=  -0.143746133827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0862
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3983: real time    3.3987
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5296: real time    3.5798

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3447211E-03  (-0.4906498E-03)
 number of electron     896.0000479 magnetization 
 augmentation part      199.5971918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.0726  1.8584  1.8584  1.6683  1.6683  1.2131  1.2131  0.8062  0.8062  1.0647
  1.0647  0.9119  0.9119  0.7007  0.7007  0.7549  0.7549  0.5146  0.5146  0.3517
  0.3517  0.4367  0.4367  0.3113  0.3113  0.4746  0.4746  0.4569  0.3692  0.3692
  0.3416  0.3416  0.3907  0.3907  0.3879

  free energy =  -0.143747981035E+04  energy without entropy=  -0.143746195236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    577(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2722: real time    2.2724
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3420: real time    2.3615

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3016782E-04  (-0.5381323E-04)
 number of electron     896.0000479 magnetization 
 augmentation part      199.5971918 magnetization 

  free energy =  -0.143747984052E+04  energy without entropy=  -0.143746196794E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5597: real time    0.5601
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0441
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.46122-17135.52997-17161.06750   -64.10982  -414.78719  -214.41913
  Hartree  2420.75269  2611.14000  2562.71638   -78.15520  -397.13386  -130.69689
  E(xc)   -3987.78866 -3990.72550 -3990.23969     0.90095     0.13112     3.13903
  Local    2615.68599  2225.11162  2303.60516   154.02243   810.09297   330.25156
  n-local -2682.63631 -2682.63631 -2682.63631     0.00000     0.00000     0.00000
  augment  1409.29775  1409.29775  1409.29775     0.00000     0.00000     0.00000
  Kinetic 10501.06638 10499.26151 10501.10419    -4.02266    -4.58716     4.75609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.71485   -39.71237   -32.85151     8.63570    -6.28412    -6.96933
  in kB     -25.37033   -28.21001   -23.33634     6.13444    -4.46397    -4.95072
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -7.03 kB
  Total+kin.    -4.531     -12.605      -3.958       6.258      -4.309      -6.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.47984052 eV

  energy  without entropy=    -1437.46196794  energy(sigma->0) =    -1437.47388299
 
 d Force =-0.2979032E+00[-0.440E+00,-0.156E+00]  d Energy =-0.2983221E+00 0.419E-03
 d Force =-0.1152949E+02[-0.135E+02,-0.951E+01]  d Ewald  =-0.1152897E+02-0.518E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1525


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.479841  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.081153 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5323: real time    0.6303
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4623.89       4591.97

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.5104: real time   15.8661


--------------------------------------- Iteration    578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0636
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7179: real time    3.7184
       DOS:  cpu time    0.0020: real time    0.0048
    CHARGE:  cpu time    0.0573: real time    0.0656
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8431: real time    3.8815

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3538161E+00  (-0.4297665E-02)
 number of electron     896.0000462 magnetization 
 augmentation part      199.6104670 magnetization 

  free energy =  -0.143712599429E+04  energy without entropy=  -0.143710176039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0929
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6308: real time    3.6312
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7606: real time    3.8198

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8238441E-02  (-0.8887230E-02)
 number of electron     896.0000462 magnetization 
 augmentation part      199.6035657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.0721  1.8747  1.8747  1.6751  1.6751  1.2212  1.2212  1.1857  1.0777  1.0777
  0.8062  0.8062  0.9299  0.8432  0.7110  0.7110  0.7751  0.5590  0.5590  0.6014
  0.4747  0.4747  0.4402  0.4402  0.3591  0.3591  0.3238  0.3238  0.3790  0.3790
  0.4458  0.4458  0.3157  0.3385  0.3723  0.3723  0.4005

  free energy =  -0.143713423273E+04  energy without entropy=  -0.143710987988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0774
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3883: real time    3.3886
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5314: real time    3.5625

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3000097E-03  (-0.4909878E-03)
 number of electron     896.0000462 magnetization 
 augmentation part      199.6068349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1051  1.8485  1.8485  1.6755  1.6755  1.2018  1.2018  1.2145  1.2145  0.8295
  0.8295  0.9860  0.9860  0.8666  0.8666  0.7130  0.7130  0.5218  0.5218  0.5779
  0.5552  0.5552  0.3782  0.3782  0.4508  0.4508  0.3812  0.3812  0.3137  0.3137
  0.3743  0.3743  0.3180  0.4226  0.3764  0.3764  0.4009  0.3604

  free energy =  -0.143713453274E+04  energy without entropy=  -0.143711046147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    578(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0756
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1745: real time    2.1748
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2432: real time    2.2787

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1457695E-04  (-0.5117151E-04)
 number of electron     896.0000462 magnetization 
 augmentation part      199.6068349 magnetization 

  free energy =  -0.143713454732E+04  energy without entropy=  -0.143711046001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5633: real time    0.5637
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.91738-17119.08149-17164.63171   -63.74445  -424.45912  -218.21858
  Hartree  2419.62709  2623.05677  2563.72997   -77.47048  -404.72201  -132.46585
  E(xc)   -3988.00062 -3990.80774 -3990.29390     0.82310     0.07368     3.12768
  Local    2617.78631  2198.07246  2306.49942   153.58021   827.23476   335.52468
  n-local -2683.07949 -2683.07949 -2683.07949     0.00000     0.00000     0.00000
  augment  1409.21815  1409.21815  1409.21815     0.00000     0.00000     0.00000
  Kinetic 10501.81778 10499.22374 10502.17310    -4.05392    -4.79392     5.30586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.17964   -39.02908   -32.01594     9.13445    -6.66661    -6.72621
  in kB     -24.99015   -27.72463   -22.74278     6.48873    -4.73568    -4.77802
  external pressure =      -25.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.56 kB
  Total+kin.    -4.058     -12.168      -3.443       6.483      -4.579      -6.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.13454732 eV

  energy  without entropy=    -1437.11046001  energy(sigma->0) =    -1437.12651822
 
 d Force =-0.3449513E+00[-0.486E+00,-0.204E+00]  d Energy =-0.3452932E+00 0.342E-03
 d Force =-0.1242899E+02[-0.144E+02,-0.104E+02]  d Ewald  =-0.1242832E+02-0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.134547  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.735860 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5327: real time    0.6165
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4626.42       4590.70

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.3265: real time   15.6994


--------------------------------------- Iteration    579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0659
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7267: real time    3.7282
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.8532: real time    3.8851

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3944786E+00  (-0.4001068E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6183090 magnetization 

  free energy =  -0.143674005415E+04  energy without entropy=  -0.143670694777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0711
    SETDIJ:  cpu time    0.0248: real time    0.0288
     EDDAV:  cpu time    3.6458: real time    3.6462
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7740: real time    3.8156

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7696714E-02  (-0.8431900E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6155221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.0200  1.9244  1.9244  1.5645  1.5645  1.5013  1.0920  1.0920  0.8728  0.8728
  0.9620  0.9620  0.8221  0.6883  0.6883  0.6340  0.6340  0.6455  0.5459  0.4071
  0.4071  0.3698  0.3698  0.4577  0.4577  0.4747  0.4747  0.3693  0.3693  0.4026
  0.4026  0.3213  0.3422  0.3422  0.3792

  free energy =  -0.143674775087E+04  energy without entropy=  -0.143671436905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5427: real time    3.5430
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6693: real time    3.7089

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3222998E-03  (-0.5248713E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6182126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.1035  1.9155  1.9155  1.6751  1.4430  1.4430  1.2130  1.2130  0.9498  0.8271
  0.8271  0.8415  0.8415  0.6408  0.6408  0.7352  0.7352  0.6625  0.5495  0.5495
  0.4186  0.4186  0.4616  0.4616  0.3673  0.3673  0.4306  0.4306  0.4048  0.4048
  0.3687  0.3687  0.3199  0.3458  0.3458  0.3800

  free energy =  -0.143674807317E+04  energy without entropy=  -0.143671515312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    579(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4204: real time    2.4206
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4823: real time    2.5093

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.1162554E-04  (-0.7245453E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6182126 magnetization 

  free energy =  -0.143674806154E+04  energy without entropy=  -0.143671478854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.46500-17101.42598-17168.50579   -63.35131  -433.98844  -221.79005
  Hartree  2418.31339  2636.00987  2564.93970   -76.45848  -412.30284  -134.51318
  E(xc)   -3988.25514 -3990.93241 -3990.37559     0.75062     0.01531     3.10870
  Local    2620.27326  2168.97168  2309.53989   152.62062   844.35329   340.87277
  n-local -2683.62502 -2683.62502 -2683.62502     0.00000     0.00000     0.00000
  augment  1409.08967  1409.08967  1409.08967     0.00000     0.00000     0.00000
  Kinetic 10502.69794 10499.23913 10503.38470    -4.06281    -5.03558     5.85704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.60238   -38.30452   -31.18392     9.49863    -6.95825    -6.46471
  in kB     -24.58008   -27.20993   -22.15175     6.74743    -4.94285    -4.59226
  external pressure =      -24.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -6.06 kB
  Total+kin.    -3.557     -11.682      -2.945       6.614      -4.793      -5.983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.74806154 eV

  energy  without entropy=    -1436.71478854  energy(sigma->0) =    -1436.73697054
 
 d Force =-0.3860069E+00[-0.526E+00,-0.246E+00]  d Energy =-0.3864858E+00 0.479E-03
 d Force =-0.1323420E+02[-0.152E+02,-0.112E+02]  d Ewald  =-0.1323342E+02-0.773E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1297


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.748062  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.349374 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5327: real time    0.6545
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4625.58       4589.72

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time   15.7313: real time   18.4972


--------------------------------------- Iteration    580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0931
    SETDIJ:  cpu time    0.0253: real time    0.0266
     EDDAV:  cpu time    3.7800: real time    3.7803
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9070: real time    3.9655

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4282834E+00  (-0.4201035E-02)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6278169 magnetization 

  free energy =  -0.143631978976E+04  energy without entropy=  -0.143627533380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.6353: real time    3.6356
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8005

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8497792E-02  (-0.9263135E-02)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6265678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.1857  1.9372  1.9372  1.7235  1.3870  1.3870  1.4444  1.4444  1.0091  1.0091
  0.9826  0.6837  0.6837  0.7473  0.7473  0.7502  0.7502  0.6370  0.6370  0.4413
  0.4413  0.5019  0.5019  0.4013  0.4013  0.3716  0.3716  0.4683  0.4683  0.4575
  0.3565  0.3565  0.3140  0.3305  0.3305  0.3558  0.3558  0.3801

  free energy =  -0.143632828756E+04  energy without entropy=  -0.143628415509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0836
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3069: real time    3.3072
       DOS:  cpu time    0.0018: real time    0.0038
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4347: real time    3.4880

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3409838E-03  (-0.4836285E-03)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6278933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1855  1.8837  1.8837  1.8247  1.4568  1.4568  1.4039  1.4039  1.0123  1.0123
  1.0262  0.8058  0.8058  0.7100  0.7100  0.7681  0.7681  0.6066  0.6066  0.5557
  0.5557  0.4725  0.4725  0.4667  0.4667  0.3848  0.3848  0.4010  0.4010  0.4587
  0.3612  0.3612  0.3454  0.3454  0.3083  0.3782  0.3782  0.3680  0.3376

  free energy =  -0.143632862854E+04  energy without entropy=  -0.143628459708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    580(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0854
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2463: real time    2.2481
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3359: real time    2.3610

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2657715E-04  (-0.5379949E-04)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6278933 magnetization 

  free energy =  -0.143632865512E+04  energy without entropy=  -0.143628464981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0559: real time    0.0559
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5584: real time    0.5588
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.04294-17082.86288-17172.56020   -62.91897  -443.30684  -225.11809
  Hartree  2417.28792  2648.92986  2565.97702   -75.24789  -419.68414  -136.64545
  E(xc)   -3988.54971 -3991.08726 -3990.48080     0.68498    -0.04046     3.08723
  Local    2622.46638  2139.09649  2312.88617   151.23125   861.15992   346.09131
  n-local -2684.33860 -2684.33860 -2684.33860     0.00000     0.00000     0.00000
  augment  1408.92602  1408.92602  1408.92602     0.00000     0.00000     0.00000
  Kinetic 10503.77703 10499.31667 10504.72473    -4.03593    -5.32389     6.36865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.10537   -37.65117   -30.49714     9.71344    -7.19541    -6.21636
  in kB     -24.22703   -26.74582   -21.66389     6.90002    -5.11132    -4.41584
  external pressure =      -24.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.63 kB
  Total+kin.    -3.112     -11.228      -2.565       6.644      -4.978      -5.692


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32865512 eV

  energy  without entropy=    -1436.28464981  energy(sigma->0) =    -1436.31398668
 
 d Force =-0.4188073E+00[-0.556E+00,-0.281E+00]  d Energy =-0.4194064E+00 0.599E-03
 d Force =-0.1393122E+02[-0.159E+02,-0.119E+02]  d Ewald  =-0.1393036E+02-0.860E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.328655  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.929968 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5333: real time    0.6778
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4623.47       4591.27

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time   15.4014: real time   15.8503


--------------------------------------- Iteration    581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0901
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.6869: real time    3.6872
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8136: real time    3.8679

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4525367E+00  (-0.5139812E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6415205 magnetization 

  free energy =  -0.143587609184E+04  energy without entropy=  -0.143582183768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0692
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6521: real time    3.6525
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8162

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1008363E-01  (-0.1082910E-01)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6435800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.3762  2.0882  1.7393  1.7393  1.4633  1.4633  1.3161  1.1079  1.1079  1.1056
  0.6994  0.6994  0.8248  0.8248  0.6149  0.6149  0.7044  0.7044  0.6627  0.5424
  0.4057  0.4057  0.3696  0.3696  0.4469  0.4469  0.3540  0.3540  0.3860  0.3860
  0.3798  0.3798  0.3196  0.3440  0.3440  0.3611

  free energy =  -0.143588617548E+04  energy without entropy=  -0.143583203981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0787
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5487: real time    3.5491
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6772: real time    3.7218

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3734518E-03  (-0.6167234E-03)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6426228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.4000  2.0587  1.7111  1.7111  1.4517  1.4517  1.2786  1.2786  1.0898  1.0898
  0.9200  0.9200  0.6818  0.6818  0.6408  0.6408  0.7178  0.7178  0.6597  0.5243
  0.5243  0.4020  0.4020  0.3736  0.3736  0.3291  0.3291  0.4115  0.4115  0.4432
  0.4432  0.3025  0.3815  0.3815  0.3309  0.3759  0.3561

  free energy =  -0.143588654893E+04  energy without entropy=  -0.143583228223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    581(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0651
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3494: real time    2.3496
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4109: real time    2.4415

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1526007E-04  (-0.6922747E-04)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6426228 magnetization 

  free energy =  -0.143588656419E+04  energy without entropy=  -0.143583223290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5580: real time    0.5584
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.58944-17063.71990-17176.65433   -62.43199  -452.35444  -228.18859
  Hartree  2416.03083  2662.44294  2567.84880   -73.99122  -426.93151  -138.78517
  E(xc)   -3988.85718 -3991.24995 -3990.57620     0.63528    -0.09688     3.06105
  Local    2625.10241  2108.29690  2315.59268   149.63800   877.71185   351.05379
  n-local -2685.22927 -2685.22927 -2685.22927     0.00000     0.00000     0.00000
  augment  1408.80491  1408.80491  1408.80491     0.00000     0.00000     0.00000
  Kinetic 10505.08889 10499.51767 10506.19057    -3.99540    -5.61317     6.85230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.28033   -36.76817   -29.65431     9.85466    -7.28415    -6.00662
  in kB     -23.64095   -26.11857   -21.06518     7.00034    -5.17435    -4.26685
  external pressure =      -23.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -5.04 kB
  Total+kin.    -2.431     -10.593      -2.088       6.634      -5.069      -5.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.88656419 eV

  energy  without entropy=    -1435.83223290  energy(sigma->0) =    -1435.86845376
 
 d Force =-0.4414556E+00[-0.577E+00,-0.306E+00]  d Energy =-0.4420909E+00 0.635E-03
 d Force =-0.1450343E+02[-0.165E+02,-0.125E+02]  d Ewald  =-0.1450249E+02-0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.886564  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.487877 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.6086
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4628.11       4593.23

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.6325: real time   15.9419


--------------------------------------- Iteration    582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0965
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7399: real time    3.7403
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8686: real time    3.9258

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4650109E+00  (-0.6666818E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6609811 magnetization 

  free energy =  -0.143542153805E+04  energy without entropy=  -0.143535924255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0740
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6267: real time    3.6271
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7600: real time    3.7958

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1095978E-01  (-0.1168746E-01)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6599660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.4229  2.1160  1.7278  1.7278  1.4548  1.4548  1.3155  1.3155  1.1726  1.1726
  1.0713  0.9006  0.7065  0.7065  0.7016  0.7016  0.7204  0.7204  0.6110  0.6110
  0.6590  0.4144  0.4144  0.2432  0.4895  0.4050  0.4050  0.3426  0.3426  0.4360
  0.4360  0.3819  0.3819  0.3794  0.3794  0.3230  0.3230  0.3833  0.3710

  free energy =  -0.143543249784E+04  energy without entropy=  -0.143537048387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0576: real time    0.0777
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4853: real time    3.4856
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6370: real time    3.6587

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4573671E-03  (-0.6286820E-03)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6590130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.3513  2.1558  1.6785  1.6785  1.6609  1.4302  1.2933  1.2933  0.9785  0.9785
  0.9050  0.6242  0.6242  0.6636  0.6636  0.6465  0.6465  0.3992  0.3992  0.5142
  0.5142  0.5237  0.5237  0.3767  0.3767  0.4023  0.4023  0.3856  0.3856  0.3177
  0.3177  0.3170  0.3811  0.3811  0.3740

  free energy =  -0.143543295521E+04  energy without entropy=  -0.143537073349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    582(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0820
    SETDIJ:  cpu time    0.0249: real time    0.0259
     EDDAV:  cpu time    2.3387: real time    2.3389
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4041: real time    2.4513

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4966815E-04  (-0.6751781E-04)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6590130 magnetization 

  free energy =  -0.143543300487E+04  energy without entropy=  -0.143537080710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0014
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.04879-17044.34324-17180.63248   -61.87070  -461.07543  -230.98626
  Hartree  2415.26084  2675.69131  2569.61820   -72.53609  -433.97871  -141.09842
  E(xc)   -3989.17867 -3991.42710 -3990.66592     0.60268    -0.15711     3.03503
  Local    2627.21239  2077.60094  2318.33686   147.64378   893.82972   355.95367
  n-local -2686.26508 -2686.26508 -2686.26508     0.00000     0.00000     0.00000
  augment  1408.71093  1408.71093  1408.71093     0.00000     0.00000     0.00000
  Kinetic 10506.57244 10499.87733 10507.72257    -3.96930    -5.87554     7.27359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.36741   -35.78637   -28.80640     9.87038    -7.25707    -5.82240
  in kB     -22.99246   -25.42114   -20.46286     7.01151    -5.15512    -4.13599
  external pressure =      -22.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -4.39 kB
  Total+kin.    -1.683      -9.872      -1.619       6.550      -5.091      -5.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.43300487 eV

  energy  without entropy=    -1435.37080710  energy(sigma->0) =    -1435.41227228
 
 d Force =-0.4530393E+00[-0.586E+00,-0.320E+00]  d Energy =-0.4535593E+00 0.520E-03
 d Force =-0.1494004E+02[-0.169E+02,-0.129E+02]  d Ewald  =-0.1493908E+02-0.967E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1530


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.433005  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.034317 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5330: real time    0.6624
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4627.27       4593.94

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time   15.6152: real time   16.0460


--------------------------------------- Iteration    583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0792
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7414: real time    3.7418
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8657: real time    3.9117

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4642048E+00  (-0.6847154E-02)
 number of electron     896.0000081 magnetization 
 augmentation part      199.6770752 magnetization 

  free energy =  -0.143496875036E+04  energy without entropy=  -0.143490228798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0727
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    3.6689: real time    3.6692
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0577: real time    0.0577
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8373

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1062154E-01  (-0.1133755E-01)
 number of electron     896.0000081 magnetization 
 augmentation part      199.6762814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.3594  2.2184  1.8273  1.6893  1.6893  1.4951  1.3028  1.3028  1.0240  1.0240
  0.8143  0.8143  0.6625  0.6625  0.5916  0.5916  0.7423  0.6113  0.6113  0.6108
  0.3748  0.3748  0.5171  0.5171  0.4090  0.4090  0.3843  0.3843  0.3094  0.3212
  0.3212  0.4553  0.3916  0.3916  0.3682  0.3682  0.3836

  free energy =  -0.143497937190E+04  energy without entropy=  -0.143491287197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0778
    SETDIJ:  cpu time    0.0248: real time    0.0263
     EDDAV:  cpu time    3.4389: real time    3.4393
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5856: real time    3.6123

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4699915E-03  (-0.6254686E-03)
 number of electron     896.0000081 magnetization 
 augmentation part      199.6756500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.4329  2.2200  1.8271  1.7756  1.7756  1.5599  1.2535  1.2535  1.0635  1.0635
  0.8241  0.8241  0.8171  0.6606  0.6606  0.5899  0.5899  0.6373  0.6373  0.3786
  0.3786  0.5481  0.5481  0.4101  0.4101  0.4754  0.4754  0.3859  0.3859  0.4024
  0.4024  0.2999  0.3244  0.3244  0.4271  0.3836  0.3545  0.3545

  free energy =  -0.143497984189E+04  energy without entropy=  -0.143491343930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    583(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0712
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    2.3284: real time    2.3286
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4026: real time    2.4290

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4019443E-04  (-0.6858085E-04)
 number of electron     896.0000081 magnetization 
 augmentation part      199.6756500 magnetization 

  free energy =  -0.143497988208E+04  energy without entropy=  -0.143491345819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5566: real time    0.5570
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.37400-17025.08993-17184.33115   -61.21424  -469.41523  -233.49858
  Hartree  2414.08773  2689.13495  2571.88314   -70.77310  -440.52921  -143.67420
  E(xc)   -3989.52300 -3991.62694 -3990.76458     0.58790    -0.21742     3.00364
  Local    2629.63154  2046.80701  2320.25478   145.09439   909.15266   360.84732
  n-local -2687.35726 -2687.35726 -2687.35726     0.00000     0.00000     0.00000
  augment  1408.59618  1408.59618  1408.59618     0.00000     0.00000     0.00000
  Kinetic 10508.11659 10500.36986 10509.25251    -3.95521    -6.10692     7.65108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.45370   -34.79760   -28.09786     9.73974    -7.11612    -5.67075
  in kB     -22.34339   -24.71876   -19.95954     6.91870    -5.05499    -4.02826
  external pressure =      -22.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -3.77 kB
  Total+kin.    -0.929      -9.133      -1.260       6.385      -5.045      -4.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97988208 eV

  energy  without entropy=    -1434.91345819  energy(sigma->0) =    -1434.95774079
 
 d Force =-0.4527948E+00[-0.583E+00,-0.323E+00]  d Energy =-0.4531228E+00 0.328E-03
 d Force =-0.1523007E+02[-0.172E+02,-0.132E+02]  d Ewald  =-0.1522910E+02-0.976E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.979882  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.581195 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5278: real time    0.6150
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4627.69       4593.80

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.6052: real time   15.9295


--------------------------------------- Iteration    584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0853
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7481: real time    3.7485
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8747: real time    3.9233

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4512365E+00  (-0.6082011E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6902799 magnetization 

  free energy =  -0.143452860543E+04  energy without entropy=  -0.143446214211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.6599: real time    3.6609
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8256

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9926370E-02  (-0.1061273E-01)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6905208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2767  2.2767  1.7858  1.7858  1.5904  1.5904  1.1947  1.1947  1.0317  1.0317
  0.7319  0.7319  0.7649  0.7649  0.6097  0.6097  0.6088  0.6088  0.5394  0.5394
  0.3790  0.3790  0.4092  0.4092  0.4569  0.4098  0.4098  0.2936  0.3251  0.3251
  0.4018  0.3697  0.3697  0.3470  0.3614

  free energy =  -0.143453853180E+04  energy without entropy=  -0.143447189469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3610: real time    3.3614
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4981: real time    3.5267

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4373620E-03  (-0.5573358E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6902046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.2720  2.2720  1.8183  1.8183  1.5940  1.5940  1.2160  1.2160  1.0696  1.0696
  0.8187  0.8187  0.7213  0.7213  0.5856  0.5856  0.6634  0.6634  0.5137  0.5137
  0.4013  0.4013  0.4112  0.4112  0.4408  0.4408  0.3787  0.3787  0.2866  0.4178
  0.4178  0.3352  0.3352  0.3481  0.3481  0.3990

  free energy =  -0.143453896916E+04  energy without entropy=  -0.143447251375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    584(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3143: real time    2.3146
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3873: real time    2.4115

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4531236E-04  (-0.6071740E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6902046 magnetization 

  free energy =  -0.143453901447E+04  energy without entropy=  -0.143447258248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5676: real time    0.5680
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.53042-17006.32080-17187.57961   -60.43891  -477.31694  -235.71728
  Hartree  2413.32182  2702.28717  2574.47385   -68.85818  -446.83218  -146.22434
  E(xc)   -3989.88308 -3991.84170 -3990.86874     0.59516    -0.28299     2.96686
  Local    2631.53332  2016.73052  2321.41002   142.14514   923.83679   365.43597
  n-local -2688.50089 -2688.50089 -2688.50089     0.00000     0.00000     0.00000
  augment  1408.46340  1408.46340  1408.46340     0.00000     0.00000     0.00000
  Kinetic 10509.64881 10500.99316 10510.72487    -3.99114    -6.29457     7.95934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.57853   -33.82062   -27.50859     9.45208    -6.88988    -5.57945
  in kB     -21.72171   -24.02475   -19.54095     6.71436    -4.89428    -3.96341
  external pressure =      -21.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -3.19 kB
  Total+kin.    -0.199      -8.390      -0.993       6.134      -4.948      -4.751


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.53901447 eV

  energy  without entropy=    -1434.47258248  energy(sigma->0) =    -1434.51687048
 
 d Force =-0.4405376E+00[-0.568E+00,-0.313E+00]  d Energy =-0.4408676E+00 0.330E-03
 d Force =-0.1536530E+02[-0.174E+02,-0.134E+02]  d Ewald  =-0.1536431E+02-0.989E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.539014  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.140327 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5279: real time    0.6229
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4628.95       4590.42

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.5167: real time   15.8287


--------------------------------------- Iteration    585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0739
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7110: real time    3.7114
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8392: real time    3.8757

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4270965E+00  (-0.5206925E-02)
 number of electron     895.9999841 magnetization 
 augmentation part      199.7043014 magnetization 

  free energy =  -0.143411187270E+04  energy without entropy=  -0.143404909814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0653
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6437: real time    3.6440
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7823: real time    3.8039

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9105577E-02  (-0.9780520E-02)
 number of electron     895.9999841 magnetization 
 augmentation part      199.7049918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2984  2.2984  1.8188  1.8188  1.5418  1.5418  1.5064  1.1580  1.1580  1.0689
  1.0689  0.8445  0.7414  0.7414  0.5816  0.5816  0.6667  0.6667  0.5739  0.5739
  0.3912  0.3912  0.4785  0.4785  0.4070  0.4070  0.4748  0.3888  0.3888  0.3211
  0.3211  0.4145  0.4145  0.3302  0.3532  0.3532  0.3628  0.4099

  free energy =  -0.143412097828E+04  energy without entropy=  -0.143405814866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0571: real time    0.0975
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.4453: real time    3.4457
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5959: real time    3.6375

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3929906E-03  (-0.4993231E-03)
 number of electron     895.9999841 magnetization 
 augmentation part      199.7049104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.2860  2.2860  1.8556  1.8556  1.5484  1.5484  1.4163  1.1586  1.1586  1.0908
  1.0908  0.8623  0.7880  0.7880  0.5733  0.5733  0.6218  0.6218  0.6556  0.6556
  0.3768  0.3768  0.4947  0.4947  0.4418  0.4418  0.4195  0.4195  0.3921  0.3921
  0.3272  0.3272  0.4085  0.4085  0.4086  0.3503  0.3503  0.3283  0.3283

  free energy =  -0.143412137127E+04  energy without entropy=  -0.143405849500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    585(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0761
    SETDIJ:  cpu time    0.0243: real time    0.0253
     EDDAV:  cpu time    2.2306: real time    2.2309
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2908: real time    2.3344

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2634864E-04  (-0.5033828E-04)
 number of electron     895.9999841 magnetization 
 augmentation part      199.7049104 magnetization 

  free energy =  -0.143412139762E+04  energy without entropy=  -0.143405859071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5510: real time    0.5513
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.49578-16988.39005-17190.20430   -59.52148  -484.72025  -237.63804
  Hartree  2412.40457  2714.84343  2577.35771   -66.87432  -452.45792  -148.97755
  E(xc)   -3990.24139 -3992.06219 -3990.96774     0.62294    -0.34776     2.92658
  Local    2633.42351  1987.91090  2321.57880   138.87475   937.39907   369.97206
  n-local -2689.67451 -2689.67451 -2689.67451     0.00000     0.00000     0.00000
  augment  1408.33547  1408.33547  1408.33547     0.00000     0.00000     0.00000
  Kinetic 10511.13128 10501.80657 10512.17983    -4.05175    -6.44280     8.15791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.74832   -32.86185   -27.02622     9.05013    -6.56966    -5.55905
  in kB     -21.13196   -23.34368   -19.19829     6.42884    -4.66681    -3.94891
  external pressure =      -21.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -2.65 kB
  Total+kin.     0.503      -7.651      -0.807       5.832      -4.794      -4.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.12139762 eV

  energy  without entropy=    -1434.05859071  energy(sigma->0) =    -1434.10046198
 
 d Force =-0.4171747E+00[-0.543E+00,-0.291E+00]  d Energy =-0.4176169E+00 0.442E-03
 d Force =-0.1534149E+02[-0.173E+02,-0.134E+02]  d Ewald  =-0.1534053E+02-0.967E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0160

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.121398  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.722710 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5207: real time    0.6070
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4635.98       4585.22

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.4210: real time   15.7659


--------------------------------------- Iteration    586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0647
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.7314: real time    3.7317
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8605: real time    3.8906

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3934418E+00  (-0.5751436E-02)
 number of electron     895.9999905 magnetization 
 augmentation part      199.7197058 magnetization 

  free energy =  -0.143372792942E+04  energy without entropy=  -0.143367153368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0788
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6288: real time    3.6291
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.7999

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8650825E-02  (-0.9307024E-02)
 number of electron     895.9999905 magnetization 
 augmentation part      199.7191737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2705  2.2705  1.9119  1.7215  1.5761  1.5761  1.1463  1.0223  1.0223  0.9693
  0.9693  0.9703  0.5129  0.5129  0.6247  0.6247  0.6359  0.6359  0.5996  0.4228
  0.4228  0.4378  0.4378  0.3103  0.3214  0.3214  0.3429  0.3429  0.3983  0.3983
  0.4369  0.4369  0.3729  0.4710  0.4315  0.4315

  free energy =  -0.143373658025E+04  energy without entropy=  -0.143368003266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0721
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.4345: real time    3.4348
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5725: real time    3.6001

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3786652E-03  (-0.5200277E-03)
 number of electron     895.9999905 magnetization 
 augmentation part      199.7207469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.2767  2.2767  1.9417  1.7067  1.5956  1.5956  1.1194  1.0424  1.0424  0.9514
  0.9514  0.9554  0.5388  0.5388  0.7204  0.7204  0.6545  0.6545  0.6248  0.4235
  0.4235  0.4363  0.4363  0.4381  0.4381  0.4119  0.4119  0.3177  0.3177  0.3468
  0.3468  0.3104  0.3215  0.4718  0.4377  0.3762  0.4123

  free energy =  -0.143373695891E+04  energy without entropy=  -0.143368054447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    586(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0865
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2753: real time    2.2755
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3396: real time    2.3894

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3633682E-04  (-0.5907105E-04)
 number of electron     895.9999905 magnetization 
 augmentation part      199.7207469 magnetization 

  free energy =  -0.143373699525E+04  energy without entropy=  -0.143368059926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.26495-16971.63734-17192.03136   -58.43787  -491.55664  -239.26486
  Hartree  2411.94097  2726.75252  2580.86975   -64.72463  -457.68794  -151.75830
  E(xc)   -3990.58317 -3992.27299 -3991.05105     0.67104    -0.41302     2.87980
  Local    2634.78244  1960.84293  2320.36259   135.14199   950.03057   374.27925
  n-local -2690.82650 -2690.82650 -2690.82650     0.00000     0.00000     0.00000
  augment  1408.24828  1408.24828  1408.24828     0.00000     0.00000     0.00000
  Kinetic 10512.47129 10502.76343 10513.53500    -4.10854    -6.54509     8.26214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.86312   -31.76115   -26.52477     8.54200    -6.17213    -5.60196
  in kB     -20.50315   -22.56179   -18.84209     6.06788    -4.38442    -3.97940
  external pressure =      -20.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -2.06 kB
  Total+kin.     1.246      -6.803      -0.610       5.489      -4.590      -4.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.73699525 eV

  energy  without entropy=    -1433.68059926  energy(sigma->0) =    -1433.71819659
 
 d Force =-0.3841575E+00[-0.509E+00,-0.260E+00]  d Energy =-0.3844024E+00 0.245E-03
 d Force =-0.1515716E+02[-0.171E+02,-0.132E+02]  d Ewald  =-0.1515623E+02-0.931E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1557


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.736995  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.338308 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5347: real time    0.6401
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4635.98       4584.94

    ORTHCH:  cpu time    0.2546: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.4946: real time   15.8646


--------------------------------------- Iteration    587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0663
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7529: real time    3.7532
       DOS:  cpu time    0.0017: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8786: real time    3.9091

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3518109E+00  (-0.5704096E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7379561 magnetization 

  free energy =  -0.143338514800E+04  energy without entropy=  -0.143333662733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0903
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6164: real time    3.6168
       DOS:  cpu time    0.0019: real time    0.0088
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7459: real time    3.8095

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8348860E-02  (-0.9033684E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7356454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.2770  2.2770  1.9460  1.8002  1.6131  1.6131  1.1474  1.0732  1.0732  0.9701
  0.9701  0.8397  0.8307  0.8307  0.6136  0.6136  0.6825  0.6825  0.6309  0.4575
  0.4575  0.4136  0.4136  0.5137  0.2727  0.4176  0.4176  0.4058  0.4058  0.3259
  0.3259  0.3453  0.3453  0.4561  0.4561  0.4277  0.3310  0.3703  0.3703

  free energy =  -0.143339349686E+04  energy without entropy=  -0.143334499659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.1023
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3971: real time    3.3975
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5256: real time    3.5934

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3956352E-03  (-0.4831981E-03)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7349262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.3031  2.1959  1.8315  1.8315  1.6081  1.6081  1.1911  1.1911  0.9773  0.9773
  0.7919  0.7919  0.6289  0.6289  0.5399  0.5399  0.5939  0.4242  0.4242  0.5481
  0.5481  0.4883  0.4883  0.4213  0.4213  0.3322  0.3322  0.3118  0.3118  0.3447
  0.3447  0.4314  0.4314  0.3696  0.3881

  free energy =  -0.143339389249E+04  energy without entropy=  -0.143334548782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    587(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0806
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2431: real time    2.2434
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3228: real time    2.3520

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4689168E-04  (-0.5742277E-04)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7349262 magnetization 

  free energy =  -0.143339393939E+04  energy without entropy=  -0.143334566545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5636: real time    0.5640
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.84644-16956.37993-17192.89044   -57.16638  -497.75075  -240.60991
  Hartree  2411.52925  2737.48793  2584.73852   -62.42712  -462.19078  -154.55698
  E(xc)   -3990.90855 -3992.47157 -3991.12616     0.73251    -0.47776     2.82607
  Local    2635.84222  1936.15194  2317.69709   130.94457   961.29564   378.38554
  n-local -2691.88659 -2691.88659 -2691.88659     0.00000     0.00000     0.00000
  augment  1408.17160  1408.17160  1408.17160     0.00000     0.00000     0.00000
  Kinetic 10513.64128 10503.84262 10514.79466    -4.12947    -6.60706     8.25260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.08870   -30.71547   -26.13280     7.95410    -5.73072    -5.70268
  in kB     -19.95304   -21.81899   -18.56365     5.65026    -4.07086    -4.05094
  external pressure =      -20.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -1.52 kB
  Total+kin.     1.910      -5.990      -0.488       5.124      -4.356      -4.562


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39393939 eV

  energy  without entropy=    -1433.34566545  energy(sigma->0) =    -1433.37784807
 
 d Force =-0.3430610E+00[-0.467E+00,-0.220E+00]  d Energy =-0.3430559E+00-0.516E-05
 d Force =-0.1481781E+02[-0.168E+02,-0.129E+02]  d Ewald  =-0.1481692E+02-0.889E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.393939  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.995252 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.6052
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4634.58       4588.73

    ORTHCH:  cpu time    0.2522: real time    0.2523
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.4129: real time   15.7477


--------------------------------------- Iteration    588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0872
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7314: real time    3.7332
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.9121

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3053794E+00  (-0.6370882E-02)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7471694 magnetization 

  free energy =  -0.143308851306E+04  energy without entropy=  -0.143304918001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0727
    SETDIJ:  cpu time    0.0243: real time    0.0249
     EDDAV:  cpu time    3.5687: real time    3.5691
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0071: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7109: real time    3.7398

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9261697E-02  (-0.9909631E-02)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7480115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.3083  2.1995  1.8601  1.8601  1.6275  1.6275  1.2740  1.2740  1.0006  1.0006
  0.8221  0.8221  0.7243  0.7243  0.5901  0.5901  0.6097  0.5732  0.5732  0.4402
  0.4402  0.2501  0.3773  0.3773  0.4579  0.4579  0.4724  0.4724  0.4204  0.4204
  0.3173  0.3173  0.3408  0.3749  0.3749  0.4216  0.4216

  free energy =  -0.143309777476E+04  energy without entropy=  -0.143305858708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0768
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4887: real time    3.4892
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6178: real time    3.6611

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4346094E-03  (-0.5359911E-03)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7473535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.2611  2.2611  1.8573  1.8573  1.6777  1.6777  1.2831  1.2831  1.0115  1.0115
  0.8225  0.8225  0.7628  0.7628  0.5792  0.5792  0.5846  0.5846  0.5991  0.4232
  0.4232  0.5061  0.5061  0.2426  0.3958  0.3958  0.4557  0.4557  0.4214  0.4214
  0.4311  0.4016  0.4016  0.3257  0.3257  0.3561  0.3561  0.3383

  free energy =  -0.143309820937E+04  energy without entropy=  -0.143305909599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    588(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0682
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2697: real time    2.2700
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3358: real time    2.3655

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2981543E-04  (-0.5461958E-04)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7473535 magnetization 

  free energy =  -0.143309823918E+04  energy without entropy=  -0.143305896001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.26098-16942.90677-17192.62218   -55.68920  -503.22083  -241.69550
  Hartree  2410.98797  2747.47367  2589.31392   -59.88663  -465.93402  -157.41810
  E(xc)   -3991.21121 -3992.64585 -3991.18356     0.80544    -0.54179     2.76279
  Local    2636.91308  1913.77354  2313.17735   126.15772   971.08042   382.36213
  n-local -2692.82870 -2692.82870 -2692.82870     0.00000     0.00000     0.00000
  augment  1408.12928  1408.12928  1408.12928     0.00000     0.00000     0.00000
  Kinetic 10514.59709 10504.96606 10515.89122    -4.08170    -6.62833     8.14863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.30494   -29.67023   -25.75415     7.30565    -5.24456    -5.84004
  in kB     -19.39629   -21.07649   -18.29467     5.18963    -3.72552    -4.14852
  external pressure =      -19.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -0.99 kB
  Total+kin.     2.577      -5.173      -0.371       4.752      -4.087      -4.607


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.09823918 eV

  energy  without entropy=    -1433.05896001  energy(sigma->0) =    -1433.08514613
 
 d Force =-0.2957033E+00[-0.419E+00,-0.172E+00]  d Energy =-0.2957002E+00-0.310E-05
 d Force =-0.1432794E+02[-0.163E+02,-0.124E+02]  d Ewald  =-0.1432712E+02-0.820E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1390


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.098239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.699552 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5246: real time    0.6406
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4631.20       4585.78

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4575: real time   15.8564


--------------------------------------- Iteration    589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1804
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7577: real time    3.7580
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    4.0302

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2542039E+00  (-0.7244105E-02)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7609679 magnetization 

  free energy =  -0.143284400546E+04  energy without entropy=  -0.143281468313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0675
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5761: real time    3.5765
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7058: real time    3.7396

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9649933E-02  (-0.1032364E-01)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7584732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2286  2.2286  1.8651  1.8651  1.3976  1.3976  1.2798  1.0817  1.0817  0.9076
  0.7967  0.7967  0.7062  0.7062  0.6686  0.6686  0.5001  0.5001  0.4757  0.4757
  0.4069  0.4069  0.4740  0.4740  0.4103  0.4103  0.2825  0.3105  0.3105  0.4226
  0.4226  0.3621  0.3621  0.3464  0.3835

  free energy =  -0.143285365540E+04  energy without entropy=  -0.143282407807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0692
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4513: real time    3.4517
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5822: real time    3.6179

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4477577E-03  (-0.5730052E-03)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7587816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2063  2.2063  1.8641  1.8641  1.3905  1.3905  1.2873  1.1287  1.1287  0.9979
  0.7316  0.7316  0.7262  0.7262  0.5509  0.5509  0.6358  0.6358  0.5183  0.5183
  0.4164  0.4164  0.4905  0.4905  0.2665  0.4486  0.4486  0.3103  0.3103  0.3294
  0.3437  0.3437  0.4567  0.4022  0.4022  0.3887

  free energy =  -0.143285410315E+04  energy without entropy=  -0.143282453705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    589(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0676
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3250: real time    2.3253
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3981: real time    2.4220

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3245442E-04  (-0.6698588E-04)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7587816 magnetization 

  free energy =  -0.143285413561E+04  energy without entropy=  -0.143282453585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.53964-16931.46999-17191.08255   -53.99324  -507.88219  -242.55402
  Hartree  2410.65963  2756.27966  2594.39413   -57.34137  -468.99461  -160.41285
  E(xc)   -3991.49295 -3992.79717 -3991.23714     0.88703    -0.60130     2.68841
  Local    2637.55651  1894.32841  2306.77316   121.03355   979.38467   386.30624
  n-local -2693.58764 -2693.58764 -2693.58764     0.00000     0.00000     0.00000
  augment  1408.08579  1408.08579  1408.08579     0.00000     0.00000     0.00000
  Kinetic 10515.34897 10506.08381 10516.80333    -3.94458    -6.60703     7.96382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.60081   -28.70860   -25.48239     6.64139    -4.70045    -6.00840
  in kB     -18.89610   -20.39339   -18.10163     4.71777    -3.33901    -4.26811
  external pressure =      -19.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.52 kB
  Total+kin.     3.180      -4.415      -0.320       4.405      -3.769      -4.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.85413561 eV

  energy  without entropy=    -1432.82453585  energy(sigma->0) =    -1432.84426902
 
 d Force =-0.2442195E+00[-0.368E+00,-0.121E+00]  d Energy =-0.2441036E+00-0.116E-03
 d Force =-0.1369833E+02[-0.156E+02,-0.118E+02]  d Ewald  =-0.1369762E+02-0.711E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1210


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.854136  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.455448 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5214: real time    0.6215
    FEWALD:  cpu time    0.0084: real time    0.0098

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4631.34       4585.78

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5086: real time   15.9500


--------------------------------------- Iteration    590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1091
    SETDIJ:  cpu time    0.0251: real time    0.0260
     EDDAV:  cpu time    3.7642: real time    3.7646
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8893: real time    3.9646

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2017463E+00  (-0.7717955E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.7690358 magnetization 

  free energy =  -0.143265235681E+04  energy without entropy=  -0.143263300681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0714
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6219: real time    3.6224
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7654: real time    3.7887

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1043446E-01  (-0.1109978E-01)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7652983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.2191  2.2191  1.8782  1.8782  1.5007  1.5007  1.2200  1.2200  1.1356  1.0603
  0.7992  0.7992  0.7252  0.7252  0.7645  0.7645  0.6529  0.6529  0.5032  0.5032
  0.2437  0.4096  0.4096  0.4790  0.4790  0.4475  0.4475  0.3996  0.3996  0.2991
  0.2991  0.4604  0.3515  0.3515  0.3688  0.3688  0.4047  0.3948

  free energy =  -0.143266279128E+04  energy without entropy=  -0.143264360131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1062
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.5194: real time    3.5198
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6506: real time    3.7201

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4829264E-03  (-0.6469445E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.7667257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.2382  2.2382  1.8917  1.8917  1.5442  1.5442  1.2939  1.2111  1.2111  0.9568
  0.9568  0.9651  0.7715  0.7715  0.6970  0.6970  0.6539  0.6539  0.4911  0.4911
  0.2445  0.4068  0.4068  0.4794  0.4794  0.4295  0.4295  0.2965  0.2965  0.4612
  0.4019  0.4019  0.3549  0.3549  0.3873  0.3873  0.3804  0.3978  0.3978

  free energy =  -0.143266327420E+04  energy without entropy=  -0.143264381665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    590(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0602
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4266: real time    2.4268
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4937: real time    2.5150

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3283268E-04  (-0.7788030E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.7667257 magnetization 

  free energy =  -0.143266330704E+04  energy without entropy=  -0.143264394314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5589: real time    0.5593
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.71868-16922.28079-17188.15021   -52.07385  -511.65114  -243.22848
  Hartree  2410.55010  2763.62368  2599.96172   -54.75490  -471.16331  -163.51132
  E(xc)   -3991.74876 -3992.91776 -3991.27914     0.97043    -0.65744     2.60261
  Local    2637.74805  1878.28171  2298.36704   115.52755   985.88673   390.25429
  n-local -2694.16517 -2694.16517 -2694.16517     0.00000     0.00000     0.00000
  augment  1408.04391  1408.04391  1408.04391     0.00000     0.00000     0.00000
  Kinetic 10515.91125 10507.14215 10517.48491    -3.71884    -6.54594     7.70878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.01077   -27.90374   -25.36840     5.95039    -4.13110    -6.17413
  in kB     -18.47696   -19.82165   -18.02065     4.22691    -2.93456    -4.38584
  external pressure =      -18.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.15 kB
  Total+kin.     3.693      -3.770      -0.368       4.072      -3.420      -4.812


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.66330704 eV

  energy  without entropy=    -1432.64394314  energy(sigma->0) =    -1432.65685241
 
 d Force =-0.1908139E+00[-0.315E+00,-0.665E-01]  d Energy =-0.1908286E+00 0.147E-04
 d Force =-0.1294299E+02[-0.149E+02,-0.110E+02]  d Ewald  =-0.1294240E+02-0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.663307  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.264620 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5326: real time    0.6132
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4632.61       4587.61

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7398: real time   16.1181


--------------------------------------- Iteration    591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0851
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8369: real time    3.8373
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9677: real time    4.0119

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1453933E+00  (-0.5259074E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7738255 magnetization 

  free energy =  -0.143251788091E+04  energy without entropy=  -0.143250931814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0627
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6490: real time    3.6493
       DOS:  cpu time    0.0018: real time    0.0042
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7845: real time    3.8064

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7618260E-02  (-0.8349660E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7713217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.3015  2.0737  2.0737  1.9425  1.5972  1.1842  1.1842  1.1997  1.1997  1.0146
  1.0146  0.8647  0.8647  0.6305  0.6305  0.5153  0.5153  0.2227  0.5124  0.5124
  0.4638  0.4638  0.5441  0.3904  0.3904  0.2618  0.3409  0.3409  0.5063  0.2950
  0.3387  0.4118  0.4118  0.3896  0.3896  0.3795

  free energy =  -0.143252549917E+04  energy without entropy=  -0.143251699324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0726
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.4220: real time    3.4230
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5506: real time    3.5928

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3181477E-03  (-0.4848079E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7721212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.3106  2.0803  2.0803  1.9408  1.7951  1.1922  1.1922  1.1913  1.1913  1.0547
  1.0547  0.8737  0.8737  0.6369  0.6369  0.5872  0.5872  0.4706  0.4706  0.2096
  0.4889  0.4889  0.5331  0.3721  0.3721  0.2633  0.3937  0.3937  0.3650  0.3650
  0.3187  0.4174  0.4174  0.3587  0.3908  0.3908  0.3989

  free energy =  -0.143252581732E+04  energy without entropy=  -0.143251749104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    591(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0781
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2098: real time    2.2106
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2859: real time    2.3173

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2868347E-04  (-0.5325503E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7721212 magnetization 

  free energy =  -0.143252584600E+04  energy without entropy=  -0.143251743148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5560: real time    0.5564
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0020
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.83165-16915.50751-17183.73588   -49.93660  -514.44874  -243.77264
  Hartree  2410.48438  2769.52368  2606.14412   -52.09024  -472.47755  -166.66476
  E(xc)   -3991.97576 -3993.00120 -3991.30235     1.05556    -0.71067     2.50490
  Local    2637.75974  1865.85371  2287.83922   109.69206   990.54848   394.21926
  n-local -2694.56628 -2694.56628 -2694.56628     0.00000     0.00000     0.00000
  augment  1408.02559  1408.02559  1408.02559     0.00000     0.00000     0.00000
  Kinetic 10516.36083 10508.09559 10517.88610    -3.43216    -6.43605     7.40021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.37464   -27.20790   -25.34097     5.28862    -3.52453    -6.31304
  in kB     -18.02508   -19.32736   -18.00116     3.75681    -2.50368    -4.48452
  external pressure =      -18.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.19 kB
  Total+kin.     4.226      -3.207      -0.460       3.789      -3.026      -4.933


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.52584600 eV

  energy  without entropy=    -1432.51743148  energy(sigma->0) =    -1432.52304116
 
 d Force =-0.1373258E+00[-0.263E+00,-0.120E-01]  d Energy =-0.1374610E+00 0.135E-03
 d Force =-0.1207505E+02[-0.140E+02,-0.102E+02]  d Ewald  =-0.1207460E+02-0.447E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.525846  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.127159 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5342: real time    0.6477
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4632.19       4587.75

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.5285: real time   15.8986


--------------------------------------- Iteration    592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1288
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7091: real time    3.7158
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8326: real time    3.9326

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.9437779E-01  (-0.5312487E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7790363 magnetization 

  free energy =  -0.143243143953E+04  energy without entropy=  -0.143243420710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0751
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6584: real time    3.6591
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7944: real time    3.8281

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8004512E-02  (-0.8693009E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7758191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.2907  1.9999  1.9999  1.9060  1.9060  1.1931  1.1931  1.1749  1.1749  1.0444
  1.0444  0.8532  0.8532  0.9163  0.7681  0.7681  0.4800  0.4800  0.6203  0.2225
  0.4788  0.4788  0.4053  0.4053  0.4772  0.4772  0.2588  0.4763  0.4763  0.3405
  0.3405  0.4266  0.4266  0.3202  0.3944  0.3944  0.3417  0.3602  0.3602

  free energy =  -0.143243944404E+04  energy without entropy=  -0.143244217362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0754
    SETDIJ:  cpu time    0.0248: real time    0.0267
     EDDAV:  cpu time    3.4255: real time    3.4258
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5719: real time    3.5964

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3326831E-03  (-0.4812242E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7768331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1913  1.9559  1.9559  1.5348  1.5348  1.5337  1.1892  1.1892  0.9926  0.9926
  0.8712  0.8712  0.7034  0.7034  0.5296  0.5296  0.5811  0.5811  0.4525  0.4525
  0.5268  0.5268  0.3397  0.3397  0.2442  0.4593  0.4485  0.3928  0.3928  0.2667
  0.3913  0.3500  0.3500  0.3265  0.3265

  free energy =  -0.143243977673E+04  energy without entropy=  -0.143244262540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    592(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2314: real time    2.2316
       DOS:  cpu time    0.0021: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2940: real time    2.3228

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3291928E-04  (-0.5183365E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7768331 magnetization 

  free energy =  -0.143243980965E+04  energy without entropy=  -0.143244263953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5561: real time    0.5565
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0429: real time    0.0437
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.90937-16911.27198-17177.78597   -47.59833  -516.20793  -244.24830
  Hartree  2410.57671  2773.99068  2612.77412   -49.51670  -472.81334  -170.02494
  E(xc)   -3992.16815 -3993.04786 -3991.30733     1.13808    -0.75901     2.38753
  Local    2637.42995  1857.14869  2275.28901   103.72218   993.18270   398.39637
  n-local -2694.73282 -2694.73282 -2694.73282     0.00000     0.00000     0.00000
  augment  1408.03699  1408.03699  1408.03699     0.00000     0.00000     0.00000
  Kinetic 10516.69029 10508.92354 10517.97435    -3.12785    -6.28382     7.07116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.70788   -26.58424   -25.38314     4.61738    -2.88140    -6.41817
  in kB     -17.55145   -18.88433   -18.03112     3.27999    -2.04683    -4.55920
  external pressure =      -18.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.49 kB
  Total+kin.     4.767      -2.702      -0.582       3.524      -2.584      -5.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.43980965 eV

  energy  without entropy=    -1432.44263953  energy(sigma->0) =    -1432.44075294
 
 d Force =-0.8584537E-01[-0.213E+00, 0.414E-01]  d Energy =-0.8603636E-01 0.191E-03
 d Force =-0.1110822E+02[-0.130E+02,-0.920E+01]  d Ewald  =-0.1110793E+02-0.292E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1613


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.439810  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.041122 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5366: real time    0.6586
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4631.77       4590.14

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4604: real time   15.9213


--------------------------------------- Iteration    593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0754
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7199: real time    3.7203
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8507: real time    3.8860

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4736031E-01  (-0.5848402E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7827099 magnetization 

  free energy =  -0.143239241642E+04  energy without entropy=  -0.143240656741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0851
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6424: real time    3.6427
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8223

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8879740E-02  (-0.9529498E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7773610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1811  2.0569  1.8568  1.6021  1.6021  1.5718  1.2615  1.2615  1.0024  1.0024
  0.9153  0.9153  0.7835  0.7835  0.5914  0.5914  0.6541  0.5737  0.5737  0.4609
  0.4609  0.5321  0.3803  0.3803  0.4618  0.4618  0.2603  0.2603  0.4435  0.3878
  0.3878  0.3010  0.4131  0.3847  0.3351  0.3351  0.3547

  free energy =  -0.143240129616E+04  energy without entropy=  -0.143241551273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0740
    SETDIJ:  cpu time    0.0264: real time    0.0264
     EDDAV:  cpu time    3.4094: real time    3.4097
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5402: real time    3.5795

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4036566E-03  (-0.4991407E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7796317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1982  2.0348  1.8373  1.6030  1.6030  1.5853  1.2755  1.2755  1.0173  1.0173
  0.9542  0.9542  0.7825  0.7825  0.6207  0.6207  0.6623  0.5610  0.5610  0.4487
  0.4487  0.2116  0.4839  0.4839  0.3831  0.3831  0.4568  0.4568  0.2699  0.4348
  0.4348  0.3894  0.3894  0.3248  0.3248  0.3665  0.3665  0.3613

  free energy =  -0.143240169981E+04  energy without entropy=  -0.143241580058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    593(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0729
    SETDIJ:  cpu time    0.0259: real time    0.0285
     EDDAV:  cpu time    2.2557: real time    2.2560
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3308: real time    2.3594

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3872429E-04  (-0.5139612E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7796317 magnetization 

  free energy =  -0.143240173854E+04  energy without entropy=  -0.143241586100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5506: real time    0.5508
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0622: real time    0.0624
    FORHAR:  cpu time    0.0412: real time    0.0437
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.97047-16909.65222-17170.28907   -45.08982  -516.87563  -244.72409
  Hartree  2410.98376  2776.42453  2619.89565   -46.96141  -472.30124  -173.24405
  E(xc)   -3992.31581 -3993.04629 -3991.28767     1.21795    -0.80333     2.25723
  Local    2636.55716  1852.84554  2260.63848    97.62880   993.87131   402.51454
  n-local -2694.71025 -2694.71025 -2694.71025     0.00000     0.00000     0.00000
  augment  1408.08801  1408.08801  1408.08801     0.00000     0.00000     0.00000
  Kinetic 10516.96665 10509.62705 10517.78299    -2.84583    -6.07981     6.70117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.03242   -26.05510   -25.51333     3.94970    -2.18871    -6.49520
  in kB     -17.07163   -18.50846   -18.12361     2.80570    -1.55477    -4.61392
  external pressure =      -17.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.76 kB
  Total+kin.     5.297      -2.271      -0.745       3.281      -2.082      -5.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.40173854 eV

  energy  without entropy=    -1432.41586100  energy(sigma->0) =    -1432.40644602
 
 d Force =-0.3801457E-01[-0.167E+00, 0.912E-01]  d Energy =-0.3807111E-01 0.565E-04
 d Force =-0.1005549E+02[-0.120E+02,-0.815E+01]  d Ewald  =-0.1005538E+02-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1241


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.401739  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.003051 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5269: real time    0.6021
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4632.05       4589.16

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4361: real time   15.7853


--------------------------------------- Iteration    594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0894
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7360: real time    3.7363
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8632: real time    3.9159

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2735952E-02  (-0.5832280E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.7847242 magnetization 

  free energy =  -0.143239896386E+04  energy without entropy=  -0.143242358961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0721
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6118: real time    3.6122
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7511: real time    3.7774

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8300271E-02  (-0.8962500E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.7793833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.0305  1.8978  1.8978  1.7812  1.4129  1.4129  1.2917  1.0301  1.0301  0.8352
  0.8352  0.9292  0.8025  0.8025  0.6557  0.6557  0.6188  0.5039  0.5039  0.2165
  0.4159  0.4159  0.5365  0.4861  0.4861  0.2599  0.3341  0.3341  0.4475  0.3177
  0.3640  0.3640  0.3638  0.3638  0.3938

  free energy =  -0.143240726413E+04  energy without entropy=  -0.143243214332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0998
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3944: real time    3.3947
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5259: real time    3.5890

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3779254E-03  (-0.5234804E-03)
 number of electron     895.9999875 magnetization 
 augmentation part      199.7806817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.0264  1.9170  1.9170  1.8465  1.4428  1.4428  1.2641  1.0661  1.0661  0.8201
  0.8201  0.8355  0.8355  0.8320  0.6533  0.6533  0.6867  0.5009  0.5009  0.2028
  0.4270  0.4270  0.5333  0.5087  0.4548  0.4548  0.3596  0.3596  0.2770  0.3201
  0.3201  0.3616  0.3616  0.3499  0.4155  0.4002

  free energy =  -0.143240764206E+04  energy without entropy=  -0.143243225729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    594(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0694
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3404: real time    2.3408
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4092: real time    2.4398

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.1010871E-05  (-0.6773997E-04)
 number of electron     895.9999875 magnetization 
 augmentation part      199.7806817 magnetization 

  free energy =  -0.143240764105E+04  energy without entropy=  -0.143243232275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.01901-16910.68036-17161.28146   -42.45672  -516.41709  -245.27331
  Hartree  2411.49034  2777.09133  2627.36666   -44.56350  -470.80141  -176.51270
  E(xc)   -3992.43100 -3993.01302 -3991.24913     1.29481    -0.84352     2.11373
  Local    2635.33007  1852.71573  2244.06665    91.65724   992.41386   406.84782
  n-local -2694.47626 -2694.47626 -2694.47626     0.00000     0.00000     0.00000
  augment  1408.14453  1408.14453  1408.14453     0.00000     0.00000     0.00000
  Kinetic 10517.11981 10510.15488 10517.23312    -2.62955    -5.82389     6.28547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.47300   -25.69465   -25.82737     3.30228    -1.47206    -6.53899
  in kB     -16.67424   -18.25240   -18.34668     2.34580    -1.04569    -4.64503
  external pressure =      -17.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.91 kB
  Total+kin.     5.729      -1.969      -1.015       3.064      -1.535      -5.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.40764105 eV

  energy  without entropy=    -1432.43232275  energy(sigma->0) =    -1432.41586828
 
 d Force = 0.5801696E-02[-0.125E+00, 0.137E+00]  d Energy = 0.5902509E-02-0.101E-03
 d Force =-0.8930296E+01[-0.108E+02,-0.703E+01]  d Ewald  =-0.8930358E+01 0.619E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1363


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.407641  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.008954 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5333: real time    0.6550
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4627.97       4586.91

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4975: real time   15.9322


--------------------------------------- Iteration    595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0771
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8047: real time    3.8051
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9312: real time    3.9718

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3599698E-01  (-0.5833999E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7804726 magnetization 

  free energy =  -0.143244363904E+04  energy without entropy=  -0.143247833928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0731
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6342: real time    3.6446
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7710: real time    3.8121

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9165580E-02  (-0.9850285E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7767626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  1.9566  1.9566  2.0189  2.0189  1.4732  1.4732  1.2677  1.1611  1.1611  0.8941
  0.8941  0.8640  0.8640  0.8957  0.6788  0.6788  0.6812  0.5561  0.5561  0.4849
  0.4849  0.2070  0.4076  0.4076  0.5672  0.5496  0.3060  0.3060  0.2820  0.3716
  0.3716  0.3409  0.4140  0.4140  0.3791  0.3791  0.4128  0.3955

  free energy =  -0.143245280462E+04  energy without entropy=  -0.143248730058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0645
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3637: real time    3.3640
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4929: real time    3.5233

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3802185E-03  (-0.5380263E-03)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7775374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.0477  2.0477  2.0394  2.0256  1.4873  1.4873  1.3755  1.1550  1.1550  1.0181
  1.0181  0.9662  0.8459  0.8459  0.6903  0.6903  0.6854  0.4780  0.4780  0.4533
  0.4533  0.5455  0.5455  0.2054  0.5613  0.5613  0.3548  0.3548  0.3082  0.3082
  0.2815  0.4376  0.4376  0.3951  0.3951  0.3539  0.3539  0.4141  0.4004

  free energy =  -0.143245318484E+04  energy without entropy=  -0.143248779237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    595(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1200
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2440: real time    2.2443
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3482: real time    2.3908

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3622413E-04  (-0.6054522E-04)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7775374 magnetization 

  free energy =  -0.143245322106E+04  energy without entropy=  -0.143248766514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5588: real time    0.5595
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0485
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.04531-16914.34322-17150.84851   -39.75829  -514.81890  -245.96998
  Hartree  2412.11052  2776.48058  2635.33621   -42.36671  -468.48936  -180.19722
  E(xc)   -3992.51117 -3992.94875 -3991.19834     1.36641    -0.87796     1.95677
  Local    2633.79491  1856.32556  2225.57821    85.95759   988.98363   411.88139
  n-local -2694.00100 -2694.00100 -2694.00100     0.00000     0.00000     0.00000
  augment  1408.19137  1408.19137  1408.19137     0.00000     0.00000     0.00000
  Kinetic 10517.09640 10510.44977 10516.36889    -2.50764    -5.50644     5.81410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.99575   -25.47716   -26.20464     2.69136    -0.70903    -6.51494
  in kB     -16.33522   -18.09791   -18.61468     1.91183    -0.50367    -4.62794
  external pressure =      -17.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.00 kB
  Total+kin.     6.084      -1.779      -1.306       2.878      -0.929      -5.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.45322106 eV

  energy  without entropy=    -1432.48766514  energy(sigma->0) =    -1432.46470242
 
 d Force = 0.4549834E-01[-0.871E-01, 0.178E+00]  d Energy = 0.4558001E-01-0.817E-04
 d Force =-0.7743758E+01[-0.963E+01,-0.586E+01]  d Ewald  =-0.7743940E+01 0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.7291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.9778

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.453221  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.054534 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5327: real time    1.4169
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36842.06 KBytes
  max/ min on nodes  :       4628.95       4587.47

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4884: real time   18.2516


--------------------------------------- Iteration    596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1069
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7795: real time    3.7798
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0600
    MIXING:  cpu time    0.0024: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.9045: real time    3.9781

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7137690E-01  (-0.6330917E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7764586 magnetization 

  free energy =  -0.143252456173E+04  energy without entropy=  -0.143256755309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0839
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6020: real time    3.6024
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7522: real time    3.7798

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9237947E-02  (-0.9908149E-02)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7719456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0624  2.0624  1.9298  1.9298  1.4580  1.3759  1.3759  1.0865  1.0865  1.0426
  1.0426  0.7097  0.7097  0.6773  0.6773  0.6320  0.6320  0.5256  0.5256  0.2023
  0.5822  0.4305  0.4305  0.4651  0.4651  0.2527  0.4760  0.4760  0.3406  0.3406
  0.3202  0.3476  0.3476  0.3463  0.3463  0.3859

  free energy =  -0.143253379968E+04  energy without entropy=  -0.143257730737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0783
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.4413: real time    3.4416
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5696: real time    3.6147

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3982368E-03  (-0.5640776E-03)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7740343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0557  2.0557  1.9289  1.9289  1.4567  1.3766  1.3766  1.0634  1.0634  1.0860
  1.0860  0.7181  0.7181  0.7255  0.7255  0.6565  0.6565  0.5394  0.5394  0.2025
  0.4780  0.4780  0.5785  0.2412  0.4549  0.4549  0.3370  0.3370  0.3392  0.3392
  0.3389  0.3447  0.3447  0.4233  0.4233  0.4131  0.4131

  free energy =  -0.143253419792E+04  energy without entropy=  -0.143257767142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    596(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2172: real time    2.2174
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2850: real time    2.3119

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4051083E-04  (-0.5863942E-04)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7740343 magnetization 

  free energy =  -0.143253423843E+04  energy without entropy=  -0.143257783349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.02341-16920.58227-17139.12204   -37.06919  -512.08911  -246.88587
  Hartree  2413.53002  2773.79884  2643.42976   -40.58610  -465.13140  -184.03383
  E(xc)   -3992.53847 -3992.84594 -3991.12749     1.42283    -0.91144     1.79314
  Local    2631.19896  1864.47473  2205.66082    80.78681   983.26948   417.40598
  n-local -2693.29193 -2693.29193 -2693.29193     0.00000     0.00000     0.00000
  augment  1408.26604  1408.26604  1408.26604     0.00000     0.00000     0.00000
  Kinetic 10516.89534 10510.55914 10515.25479    -2.47016    -5.13094     5.25481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.59492   -25.25286   -26.56152     2.08419     0.00658    -6.46576
  in kB     -16.05049   -17.93858   -18.86819     1.48052     0.00468    -4.59301
  external pressure =      -17.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.07 kB
  Total+kin.     6.369      -1.594      -1.559       2.694      -0.330      -5.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53423843 eV

  energy  without entropy=    -1432.57783349  energy(sigma->0) =    -1432.54877011
 
 d Force = 0.8123089E-01[-0.527E-01, 0.215E+00]  d Energy = 0.8101737E-01 0.214E-03
 d Force =-0.6509011E+01[-0.839E+01,-0.463E+01]  d Ewald  =-0.6509301E+01 0.289E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1206


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.534238  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.135551 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6954
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4627.41       4587.89

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4758: real time   15.9472


--------------------------------------- Iteration    597(   1)  ---------------------------------------


    POTLOK:  cpu time    1.9322: real time    1.9901
    SETDIJ:  cpu time    0.0248: real time    0.5703
     EDDAV:  cpu time    3.7513: real time    3.7516
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    5.7716: real time    6.3764

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1044639E+00  (-0.5810982E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7730008 magnetization 

  free energy =  -0.143263866184E+04  energy without entropy=  -0.143269038335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0876
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6013: real time    3.6016
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7502: real time    3.7842

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8740873E-02  (-0.9428561E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7678240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.0507  2.0507  1.9808  1.9808  1.3946  1.3946  1.3829  1.1111  1.1111  1.0806
  1.0806  0.8533  0.8533  0.6777  0.6777  0.7191  0.7191  0.6169  0.6169  0.5180
  0.5180  0.5942  0.2092  0.4358  0.4358  0.4413  0.4413  0.2361  0.3299  0.3299
  0.4581  0.4161  0.4161  0.3401  0.3401  0.3300  0.3300  0.3769  0.4149

  free energy =  -0.143264740272E+04  energy without entropy=  -0.143269915057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0720
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3746: real time    3.3749
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5122: real time    3.5409

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3790729E-03  (-0.5275109E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7683027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.0495  2.0495  1.9644  1.6478  1.6478  1.0364  1.0364  1.1447  0.9927  0.9927
  1.0134  1.0134  0.6248  0.6248  0.6412  0.6412  0.4549  0.4549  0.5379  0.5379
  0.6362  0.6362  0.2077  0.2870  0.2870  0.4178  0.4178  0.3034  0.3599  0.3599
  0.3602  0.3602  0.3341  0.4044  0.4044

  free energy =  -0.143264778179E+04  energy without entropy=  -0.143269933087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    597(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.2541: real time    2.2542
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3246: real time    2.3437

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4229073E-04  (-0.6155369E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7683027 magnetization 

  free energy =  -0.143264782408E+04  energy without entropy=  -0.143269948455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5678: real time    0.5682
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.91355-16929.29528-17126.27828   -34.47781  -508.25944  -248.08752
  Hartree  2414.91247  2769.73532  2651.81829   -38.99360  -460.95363  -187.90682
  E(xc)   -3992.51360 -3992.70286 -3991.03608     1.46805    -0.93861     1.62112
  Local    2628.36910  1876.30757  2184.25435    76.03644   975.59383   423.35963
  n-local -2692.32069 -2692.32069 -2692.32069     0.00000     0.00000     0.00000
  augment  1408.34972  1408.34972  1408.34972     0.00000     0.00000     0.00000
  Kinetic 10516.45131 10510.43107 10513.89267    -2.51803    -4.70451     4.60796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.29672   -25.12662   -26.95149     1.51505     0.73763    -6.40562
  in kB     -15.83866   -17.84890   -19.14521     1.07623     0.52398    -4.55029
  external pressure =      -17.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.09 kB
  Total+kin.     6.564      -1.487      -1.812       2.530       0.305      -5.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64782408 eV

  energy  without entropy=    -1432.69948455  energy(sigma->0) =    -1432.66504424
 
 d Force = 0.1139020E+00[-0.207E-01, 0.249E+00]  d Energy = 0.1135857E+00 0.316E-03
 d Force =-0.5240263E+01[-0.712E+01,-0.336E+01]  d Ewald  =-0.5240600E+01 0.338E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.647824  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.249137 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5234: real time    0.5889
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4621.50       4588.45

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   17.2916: real time   18.1226


--------------------------------------- Iteration    598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0959
    SETDIJ:  cpu time    0.0255: real time    0.0296
     EDDAV:  cpu time    3.7206: real time    3.7218
       DOS:  cpu time    0.0019: real time    0.6425
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8454: real time    4.5516

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1347145E+00  (-0.5617205E-02)
 number of electron     896.0000035 magnetization 
 augmentation part      199.7640499 magnetization 

  free energy =  -0.143278249632E+04  energy without entropy=  -0.143284043370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0898: real time    0.8547
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6057: real time    3.6060
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    4.5556

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8967960E-02  (-0.9614890E-02)
 number of electron     896.0000035 magnetization 
 augmentation part      199.7599608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.0658  2.0658  1.9465  1.6163  1.6163  1.3308  1.1766  1.1766  1.0681  1.0681
  0.9721  0.9721  0.6389  0.6389  0.7570  0.7570  0.6339  0.6339  0.5569  0.5569
  0.4929  0.4929  0.5275  0.2202  0.3908  0.3908  0.2681  0.2998  0.3147  0.3147
  0.3662  0.3662  0.3616  0.3616  0.4309  0.4014  0.4014

  free energy =  -0.143279146428E+04  energy without entropy=  -0.143284959023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0708
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4073: real time    3.4076
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5475: real time    3.5735

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4202794E-03  (-0.5085250E-03)
 number of electron     896.0000035 magnetization 
 augmentation part      199.7603935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.0424  2.0424  1.9279  1.5878  1.5615  1.5615  1.1048  1.1048  1.1610  1.0504
  0.9899  0.9899  0.7729  0.7729  0.6778  0.6778  0.7065  0.6434  0.6434  0.5030
  0.5030  0.2029  0.4679  0.4679  0.2597  0.3868  0.3868  0.4884  0.3009  0.3208
  0.3208  0.3638  0.3638  0.4326  0.3659  0.3659  0.3902  0.3902

  free energy =  -0.143279188455E+04  energy without entropy=  -0.143284997970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    598(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0758
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2543: real time    2.2546
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3369: real time    2.3578

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3119082E-04  (-0.5376084E-04)
 number of electron     896.0000035 magnetization 
 augmentation part      199.7603935 magnetization 

  free energy =  -0.143279191575E+04  energy without entropy=  -0.143285005683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5663: real time    0.5673
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0406
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.66530-16940.33732-17112.53269   -32.08372  -503.38036  -249.63112
  Hartree  2416.54991  2763.98115  2660.16174   -37.84292  -455.88824  -191.95425
  E(xc)   -3992.43483 -3992.51823 -3990.92281     1.49470    -0.96003     1.44271
  Local    2624.91015  1892.01243  2161.91008    72.07717   965.89209   429.94443
  n-local -2691.12192 -2691.12192 -2691.12192     0.00000     0.00000     0.00000
  augment  1408.44575  1408.44575  1408.44575     0.00000     0.00000     0.00000
  Kinetic 10515.76077 10510.05909 10512.33515    -2.61446    -4.21559     3.86336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.18695   -25.11053   -27.35616     1.03076     1.44788    -6.33486
  in kB     -15.76068   -17.83747   -19.43267     0.73221     1.02851    -4.50002
  external pressure =      -17.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.03 kB
  Total+kin.     6.609      -1.466      -2.054       2.411       0.945      -5.715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.79191575 eV

  energy  without entropy=    -1432.85005683  energy(sigma->0) =    -1432.81129611
 
 d Force = 0.1443286E+00[ 0.918E-02, 0.279E+00]  d Energy = 0.1440917E+00 0.237E-03
 d Force =-0.3951148E+01[-0.582E+01,-0.208E+01]  d Ewald  =-0.3951483E+01 0.335E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.791916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.393228 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5283: real time    0.6300
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4622.77       4588.03

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4800: real time   17.2259


--------------------------------------- Iteration    599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.1496
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7706: real time    3.7709
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8996: real time    4.0122

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1636964E+00  (-0.5679908E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.7547577 magnetization 

  free energy =  -0.143295558096E+04  energy without entropy=  -0.143301795030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0752
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6207: real time    3.6211
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7613: real time    3.7902

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9178256E-02  (-0.9786408E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.7509487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  1.9771  1.8287  1.8287  1.6708  1.6708  1.5152  1.5152  1.0144  1.0144  0.9677
  0.9677  0.8471  0.8471  0.7205  0.7205  0.5629  0.5629  0.2353  0.2353  0.4567
  0.4567  0.5554  0.5074  0.5074  0.3625  0.3625  0.4215  0.4215  0.3077  0.3077
  0.3614  0.3614  0.3946  0.3946  0.3781

  free energy =  -0.143296475922E+04  energy without entropy=  -0.143302696536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0652
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4410: real time    3.4413
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5798: real time    3.6032

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4030055E-03  (-0.5215020E-03)
 number of electron     895.9999939 magnetization 
 augmentation part      199.7508451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  1.9720  1.8276  1.8276  1.6562  1.6562  1.6041  1.6041  0.9856  0.9856  0.9586
  0.9586  0.8821  0.8821  0.7535  0.7535  0.5505  0.5505  0.5815  0.5815  0.2183
  0.2183  0.5120  0.5120  0.5037  0.3880  0.3880  0.3713  0.3713  0.3012  0.3538
  0.3538  0.4276  0.3684  0.3684  0.3774  0.3476

  free energy =  -0.143296516223E+04  energy without entropy=  -0.143302753119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    599(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0714
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2748: real time    2.2750
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3355: real time    2.3749

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3972065E-04  (-0.5638178E-04)
 number of electron     895.9999939 magnetization 
 augmentation part      199.7508451 magnetization 

  free energy =  -0.143296520195E+04  energy without entropy=  -0.143302752014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1948: real time    0.1948
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.22538-16953.51998-17098.13308   -29.99428  -497.52054  -251.55723
  Hartree  2418.57976  2756.68443  2668.36123   -37.03782  -450.08460  -196.10928
  E(xc)   -3992.30449 -3992.29195 -3990.78709     1.49954    -0.97659     1.26181
  Local    2620.69645  1911.26894  2138.98421    68.88322   954.38181   437.13727
  n-local -2689.68640 -2689.68640 -2689.68640     0.00000     0.00000     0.00000
  augment  1408.55600  1408.55600  1408.55600     0.00000     0.00000     0.00000
  Kinetic 10514.81812 10509.43753 10510.59885    -2.72176    -3.67187     3.05028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.19743   -25.18291   -27.73775     0.62891     2.12822    -6.21715
  in kB     -15.76812   -17.88889   -19.70374     0.44675     1.51180    -4.41641
  external pressure =      -17.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.93 kB
  Total+kin.     6.554      -1.514      -2.260       2.331       1.579      -5.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.96520195 eV

  energy  without entropy=    -1433.02752014  energy(sigma->0) =    -1432.98597468
 
 d Force = 0.1734418E+00[ 0.384E-01, 0.308E+00]  d Energy = 0.1732862E+00 0.156E-03
 d Force =-0.2656491E+01[-0.453E+01,-0.784E+00]  d Ewald  =-0.2656740E+01 0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.965202  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.566515 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5271: real time    0.6481
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4623.19       4591.97

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5118: real time   15.9488


--------------------------------------- Iteration    600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7944: real time    3.7947
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9211: real time    3.9530

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1911056E+00  (-0.6021096E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7430438 magnetization 

  free energy =  -0.143315626778E+04  energy without entropy=  -0.143321941280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0808
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5892: real time    3.5895
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7233: real time    3.7640

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1034373E-01  (-0.1094821E-01)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7380758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  1.9909  1.9354  1.9354  1.6460  1.6460  1.4584  1.4584  1.1429  0.9783  0.9783
  1.0238  0.9880  0.9880  0.8255  0.8255  0.6560  0.6560  0.1572  0.5453  0.5453
  0.5944  0.5654  0.5654  0.3930  0.3930  0.3720  0.3720  0.3470  0.3470  0.2617
  0.2760  0.3022  0.4009  0.4009  0.3661  0.3661  0.4499  0.4412

  free energy =  -0.143316661151E+04  energy without entropy=  -0.143322984370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3989: real time    3.3992
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5381: real time    3.5590

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4785538E-03  (-0.5834581E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7389692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  1.9500  1.9500  1.9794  1.6630  1.6630  1.4900  1.4900  1.0264  1.0264  1.1216
  1.0494  0.9872  0.9872  0.8646  0.8646  0.6787  0.6787  0.6027  0.6027  0.1681
  0.5317  0.5131  0.5131  0.4062  0.4062  0.2366  0.4305  0.4305  0.3524  0.3524
  0.3755  0.3755  0.3013  0.3013  0.4414  0.4159  0.4159  0.3596  0.3596

  free energy =  -0.143316709006E+04  energy without entropy=  -0.143323037616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    600(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0872
    SETDIJ:  cpu time    0.0249: real time    0.0258
     EDDAV:  cpu time    2.3177: real time    2.3179
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3909: real time    2.4327

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4719351E-04  (-0.6213994E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7389692 magnetization 

  free energy =  -0.143316713726E+04  energy without entropy=  -0.143323042060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5619: real time    0.5623
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.53822-16968.61036-17083.35438   -28.32192  -490.76277  -253.88968
  Hartree  2420.84345  2748.17515  2676.26058   -36.70337  -443.48052  -200.39018
  E(xc)   -3992.13166 -3992.03058 -3990.63559     1.48013    -0.98954     1.07795
  Local    2615.81637  1933.47187  2115.85390    66.67346   941.05807   444.92841
  n-local -2688.02037 -2688.02037 -2688.02037     0.00000     0.00000     0.00000
  augment  1408.65239  1408.65239  1408.65239     0.00000     0.00000     0.00000
  Kinetic 10513.61752 10508.57178 10508.70650    -2.80964    -3.05792     2.19582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.39200   -25.42160   -28.16844     0.31867     2.76733    -6.07768
  in kB     -15.90634   -18.05844   -20.00968     0.22637     1.96579    -4.31733
  external pressure =      -17.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.73 kB
  Total+kin.     6.355      -1.685      -2.483       2.292       2.195      -5.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.16713726 eV

  energy  without entropy=    -1433.23042060  energy(sigma->0) =    -1433.18823170
 
 d Force = 0.2021645E+00[ 0.676E-01, 0.337E+00]  d Energy = 0.2019353E+00 0.229E-03
 d Force =-0.1375246E+01[-0.325E+01, 0.501E+00]  d Ewald  =-0.1375353E+01 0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1522


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.167137  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.768450 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5404: real time    0.6940
    FEWALD:  cpu time    0.0087: real time    0.0096

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4622.91       4592.39

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5300: real time   15.9479


--------------------------------------- Iteration    601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0695
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.8130: real time    3.8134
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0602
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9401: real time    3.9747

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2202887E+00  (-0.5808318E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7274917 magnetization 

  free energy =  -0.143338737879E+04  energy without entropy=  -0.143344812639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0721
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6032: real time    3.6035
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7442: real time    3.7706

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9935419E-02  (-0.1052732E-01)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7246640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1244  2.0100  2.0100  1.9235  1.4448  1.4448  1.2309  1.2309  1.1886  0.9734
  0.9734  0.8677  0.8677  0.7481  0.6545  0.6545  0.5460  0.5460  0.1872  0.4933
  0.4933  0.5180  0.3781  0.3781  0.3171  0.3171  0.4522  0.4522  0.2799  0.3820
  0.3820  0.3181  0.3181  0.3457  0.4047  0.3854

  free energy =  -0.143339731421E+04  energy without entropy=  -0.143345815762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4228: real time    3.4231
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5627: real time    3.5819

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4157484E-03  (-0.5572966E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7251420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.1241  2.0109  2.0109  1.8936  1.4772  1.4772  1.2369  1.2369  1.2062  0.9807
  0.9807  0.8869  0.8869  0.7442  0.6595  0.6595  0.5234  0.5234  0.1927  0.5328
  0.5328  0.3279  0.3279  0.2860  0.2860  0.4833  0.4833  0.4588  0.4588  0.4629
  0.3579  0.3579  0.2990  0.3977  0.3693  0.3471  0.3256

  free energy =  -0.143339772996E+04  energy without entropy=  -0.143345848035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    601(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0608
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2413: real time    2.2415
       DOS:  cpu time    0.0017: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3131: real time    2.3310

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3984334E-04  (-0.6109332E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7251420 magnetization 

  free energy =  -0.143339776980E+04  energy without entropy=  -0.143345851534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5619: real time    0.5635
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.55428-16985.33071-17068.48745   -27.18061  -483.20068  -256.62976
  Hartree  2423.43044  2738.40336  2683.81956   -36.79198  -436.22095  -204.75322
  E(xc)   -3991.91201 -3991.72961 -3990.46347     1.43566    -0.99896     0.89107
  Local    2610.18491  1958.44137  2092.88398    65.51314   926.16549   453.22421
  n-local -2686.21578 -2686.21578 -2686.21578     0.00000     0.00000     0.00000
  augment  1408.76334  1408.76334  1408.76334     0.00000     0.00000     0.00000
  Kinetic 10512.20733 10507.49729 10506.70117    -2.84537    -2.37500     1.34133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.72754   -25.80222   -28.63014     0.13085     3.36990    -5.92637
  in kB     -16.14469   -18.32882   -20.33765     0.09295     2.39383    -4.20985
  external pressure =      -18.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.46 kB
  Total+kin.     6.044      -1.960      -2.714       2.312       2.789      -5.969


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39776980 eV

  energy  without entropy=    -1433.45851534  energy(sigma->0) =    -1433.41801832
 
 d Force = 0.2309105E+00[ 0.971E-01, 0.365E+00]  d Energy = 0.2306325E+00 0.278E-03
 d Force =-0.1305530E+00[-0.202E+01, 0.175E+01]  d Ewald  =-0.1304600E+00-0.930E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.397770  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.999082 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5252: real time    0.5984
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4622.48       4591.83

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.5110: real time   15.8506


--------------------------------------- Iteration    602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0870
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7452: real time    3.7455
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8707: real time    3.9225

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2504770E+00  (-0.5533081E-02)
 number of electron     895.9999916 magnetization 
 augmentation part      199.7139374 magnetization 

  free energy =  -0.143364820696E+04  energy without entropy=  -0.143370276316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0705
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6071: real time    3.6074
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7372: real time    3.7733

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8206159E-02  (-0.8789727E-02)
 number of electron     895.9999916 magnetization 
 augmentation part      199.7117602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1343  2.0048  2.0048  1.9200  1.4785  1.4785  1.3090  1.2429  1.2429  0.9745
  0.9745  0.9363  0.9363  0.7466  0.7262  0.7262  0.5966  0.5966  0.1286  0.5859
  0.5859  0.3470  0.3470  0.2867  0.2867  0.4428  0.4428  0.4879  0.4879  0.4578
  0.4578  0.4449  0.3537  0.3537  0.3066  0.3066  0.3211  0.3857  0.3857

  free energy =  -0.143365641312E+04  energy without entropy=  -0.143371120385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0641
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3801: real time    3.3804
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5081: real time    3.5384

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3576474E-03  (-0.4519199E-03)
 number of electron     895.9999916 magnetization 
 augmentation part      199.7105716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  2.0038  2.0038  2.0959  2.0000  1.4666  1.1786  1.1786  1.0141  1.0141  0.8686
  0.8686  0.8189  0.8189  0.6712  0.6712  0.1398  0.6176  0.5816  0.5299  0.5299
  0.4702  0.4702  0.4648  0.4648  0.4139  0.4139  0.2989  0.2989  0.2593  0.4021
  0.4021  0.3120  0.3120  0.3443  0.3443

  free energy =  -0.143365677076E+04  energy without entropy=  -0.143371159686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    602(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0677
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1924: real time    2.1927
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2659: real time    2.2886

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3703441E-04  (-0.4837945E-04)
 number of electron     895.9999916 magnetization 
 augmentation part      199.7105716 magnetization 

  free energy =  -0.143365680780E+04  energy without entropy=  -0.143371161439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0658
    FORHAR:  cpu time    0.0414: real time    0.0427
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.23124-17003.36580-17053.83023   -26.67964  -474.93318  -259.75764
  Hartree  2426.39067  2727.77066  2690.97751   -37.44443  -428.47014  -209.04590
  E(xc)   -3991.64897 -3991.38990 -3990.26906     1.36547    -1.00539     0.70266
  Local    2603.76985  1985.48049  2070.45889    65.63754   909.96792   461.81054
  n-local -2684.29714 -2684.29714 -2684.29714     0.00000     0.00000     0.00000
  augment  1408.88713  1408.88713  1408.88713     0.00000     0.00000     0.00000
  Kinetic 10510.62537 10506.24651 10504.58991    -2.81178    -1.62675     0.51970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.13581   -26.29954   -29.11447     0.06716     3.93245    -5.77064
  in kB     -16.43471   -18.68210   -20.68170     0.04771     2.79345    -4.09922
  external pressure =      -18.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.13 kB
  Total+kin.     5.672      -2.319      -2.950       2.389       3.352      -6.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.65680780 eV

  energy  without entropy=    -1433.71161439  energy(sigma->0) =    -1433.67507666
 
 d Force = 0.2593860E+00[ 0.126E+00, 0.393E+00]  d Energy = 0.2590380E+00 0.348E-03
 d Force = 0.1054692E+01[-0.845E+00, 0.295E+01]  d Ewald  = 0.1055018E+01-0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.656808  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.258120 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5271: real time    0.6738
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4620.94       4587.19

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3384: real time   15.7146


--------------------------------------- Iteration    603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0681
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7371: real time    3.7375
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0574: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8623: real time    3.8971

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2766521E+00  (-0.4915424E-02)
 number of electron     895.9999829 magnetization 
 augmentation part      199.6985088 magnetization 

  free energy =  -0.143393342291E+04  energy without entropy=  -0.143397972797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0704
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6186: real time    3.6189
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7594: real time    3.7843

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8588265E-02  (-0.9132989E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6944916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.1142  1.9959  1.9959  1.9627  1.4209  1.4209  1.1922  1.1922  1.0623  0.9064
  0.9064  0.8055  0.8055  0.6778  0.6778  0.6573  0.6573  0.1604  0.6106  0.6106
  0.5214  0.5214  0.2879  0.2879  0.4132  0.4132  0.4374  0.4374  0.2898  0.3332
  0.3332  0.3219  0.3723  0.3723  0.4542  0.4120  0.4120

  free energy =  -0.143394201117E+04  energy without entropy=  -0.143398821688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0681
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3827: real time    3.3830
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5119: real time    3.5462

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3376908E-03  (-0.4712970E-03)
 number of electron     895.9999829 magnetization 
 augmentation part      199.6956200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.1067  1.9747  1.9747  1.9609  1.4556  1.4030  1.2024  1.2024  1.0669  0.8789
  0.8789  0.7354  0.7354  0.8180  0.7742  0.7742  0.6209  0.6209  0.6475  0.1635
  0.5021  0.5021  0.1984  0.3963  0.3963  0.5441  0.3159  0.3159  0.4031  0.4031
  0.4418  0.4418  0.3404  0.3404  0.3224  0.3224  0.3945  0.3945

  free energy =  -0.143394234886E+04  energy without entropy=  -0.143398866473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    603(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2018: real time    2.2020
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2660: real time    2.2966

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3617188E-04  (-0.5038694E-04)
 number of electron     895.9999829 magnetization 
 augmentation part      199.6956200 magnetization 

  free energy =  -0.143394238503E+04  energy without entropy=  -0.143398869253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0638: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0015
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.54062-17022.36243-17039.67890   -26.91961  -466.06272  -263.22658
  Hartree  2429.75853  2716.36819  2697.35313   -38.63041  -420.25384  -213.27596
  E(xc)   -3991.34308 -3991.01419 -3990.05417     1.26961    -1.00856     0.51620
  Local    2596.55103  2014.20733  2049.28068    67.08639   892.59471   470.61105
  n-local -2682.31802 -2682.31802 -2682.31802     0.00000     0.00000     0.00000
  augment  1409.03764  1409.03764  1409.03764     0.00000     0.00000     0.00000
  Kinetic 10508.91274 10504.86831 10502.40183    -2.68459    -0.82089    -0.23711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.57325   -26.84465   -29.60928     0.12139     4.44870    -5.61240
  in kB     -16.74545   -19.06931   -21.03320     0.08623     3.16017    -3.98682
  external pressure =      -18.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.21 kB
  Total+kin.     5.271      -2.711      -3.186       2.516       3.873      -6.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.94238503 eV

  energy  without entropy=    -1433.98869253  energy(sigma->0) =    -1433.95782087
 
 d Force = 0.2860615E+00[ 0.152E+00, 0.420E+00]  d Energy = 0.2855772E+00 0.484E-03
 d Force = 0.2153657E+01[ 0.234E+00, 0.407E+01]  d Ewald  = 0.2154257E+01-0.600E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1257


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.942385  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.543698 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5338: real time    0.6377
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4621.22       4588.45

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3567: real time   15.6967


--------------------------------------- Iteration    604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7293: real time    3.7297
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8542: real time    3.8910

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3022011E+00  (-0.4351756E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6844085 magnetization 

  free energy =  -0.143424454999E+04  energy without entropy=  -0.143428050416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6356: real time    3.6359
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7747: real time    3.8082

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7182449E-02  (-0.7788988E-02)
 number of electron     895.9999904 magnetization 
 augmentation part      199.6802093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  1.9970  1.9241  1.9241  1.8636  1.4233  1.4233  1.1546  1.1546  0.9160  0.9160
  0.9540  0.9540  0.7058  0.7058  0.7978  0.7069  0.7069  0.5609  0.5609  0.1607
  0.4497  0.4497  0.2554  0.3020  0.3020  0.4257  0.4257  0.4831  0.3168  0.3414
  0.3414  0.4118  0.4118  0.3989  0.3989

  free energy =  -0.143425173244E+04  energy without entropy=  -0.143428789238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2947: real time    3.2950
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4339: real time    3.4609

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3255671E-03  (-0.4240242E-03)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6808441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  1.9942  1.8906  1.8906  1.8668  1.3922  1.3922  1.1421  1.1421  1.0058  1.0058
  1.0360  0.8578  0.8578  0.7032  0.7032  0.7223  0.7223  0.5880  0.5880  0.1823
  0.4673  0.4673  0.2956  0.2956  0.3934  0.3934  0.2771  0.3201  0.3201  0.3146
  0.4895  0.4668  0.4668  0.3986  0.3986  0.3941

  free energy =  -0.143425205800E+04  energy without entropy=  -0.143428825894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    604(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0768
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2244: real time    2.2249
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3032: real time    2.3290

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1753149E-04  (-0.5123597E-04)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6808441 magnetization 

  free energy =  -0.143425207553E+04  energy without entropy=  -0.143428832214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0670
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5638: real time    0.5642
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.46852-17041.93890-17026.31706   -27.98832  -456.68987  -266.96570
  Hartree  2433.24046  2704.53577  2702.93477   -40.54105  -411.44828  -217.40468
  E(xc)   -3991.00207 -3990.60708 -3989.81028     1.15179    -1.00670     0.33132
  Local    2588.78623  2043.86172  2029.67238    70.14663   874.03242   479.47786
  n-local -2680.33296 -2680.33296 -2680.33296     0.00000     0.00000     0.00000
  augment  1409.21656  1409.21656  1409.21656     0.00000     0.00000     0.00000
  Kinetic 10507.12571 10503.43288 10500.14063    -2.47348     0.02489    -0.90410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.06608   -27.46351   -30.12744     0.29557     4.91246    -5.46530
  in kB     -17.09553   -19.50893   -21.40128     0.20996     3.48960    -3.88232
  external pressure =      -19.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.59 kB
  Total+kin.     4.825      -3.155      -3.436       2.696       4.341      -6.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25207553 eV

  energy  without entropy=    -1434.28832214  energy(sigma->0) =    -1434.26415774
 
 d Force = 0.3098369E+00[ 0.176E+00, 0.444E+00]  d Energy = 0.3096905E+00 0.146E-03
 d Force = 0.3142064E+01[ 0.120E+01, 0.509E+01]  d Ewald  = 0.3142888E+01-0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1515


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.252076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.853388 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5347: real time    0.6386
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4617.42       4588.73

    ORTHCH:  cpu time    0.2545: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3296: real time   15.6833


--------------------------------------- Iteration    605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7730: real time    3.7734
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8989: real time    3.9325

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3220326E+00  (-0.4826927E-02)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6697549 magnetization 

  free energy =  -0.143457409060E+04  energy without entropy=  -0.143459993609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0986
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6356: real time    3.6373
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7695: real time    3.8312

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7411487E-02  (-0.8147935E-02)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6658023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.0267  1.9002  1.9002  1.8677  1.4692  1.4692  1.1278  1.1278  1.1239  0.9203
  0.9203  0.9692  0.9692  0.7073  0.7073  0.8140  0.7724  0.4876  0.4876  0.5798
  0.5798  0.5631  0.5631  0.4573  0.4573  0.3226  0.3226  0.5066  0.2694  0.2694
  0.2817  0.3224  0.3224  0.3802  0.3802  0.4166  0.4166  0.4028

  free energy =  -0.143458150209E+04  energy without entropy=  -0.143460717787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0980
    SETDIJ:  cpu time    0.0245: real time    0.0257
     EDDAV:  cpu time    3.4841: real time    3.4844
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6213: real time    3.6773

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3257521E-03  (-0.5115411E-03)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6663015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.0028  1.9360  1.9360  1.8726  1.4538  1.4538  1.1445  1.1445  1.1199  1.0707
  1.0707  0.9372  0.9372  0.7179  0.7179  0.8369  0.6848  0.6848  0.6861  0.5715
  0.5715  0.4464  0.4464  0.4898  0.4898  0.3361  0.3361  0.2836  0.2836  0.2752
  0.4975  0.3319  0.3319  0.4270  0.4270  0.3799  0.3799  0.4051  0.4051

  free energy =  -0.143458182784E+04  energy without entropy=  -0.143460771302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    605(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0845
    SETDIJ:  cpu time    0.0251: real time    0.0269
     EDDAV:  cpu time    2.4857: real time    2.4860
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5556: real time    2.5996

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.5113647E-04  (-0.8977473E-04)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6663015 magnetization 

  free energy =  -0.143458177670E+04  energy without entropy=  -0.143460748770E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.02012-17061.69355-17014.00870   -29.95681  -446.91101  -270.88107
  Hartree  2437.39030  2692.43782  2707.28358   -42.96559  -402.29251  -221.39078
  E(xc)   -3990.64458 -3990.18881 -3989.55134     1.01285    -1.00445     0.15375
  Local    2579.94530  2073.84782  2012.33475    74.63286   854.59566   488.26748
  n-local -2678.32449 -2678.32449 -2678.32449     0.00000     0.00000     0.00000
  augment  1409.38404  1409.38404  1409.38404     0.00000     0.00000     0.00000
  Kinetic 10505.25622 10501.93644 10497.75699    -2.17070     0.91152    -1.46062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.64481   -28.23220   -30.75665     0.55260     5.29920    -5.31124
  in kB     -17.50664   -20.05497   -21.84824     0.39255     3.76433    -3.77288
  external pressure =      -19.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.05 kB
  Total+kin.     4.314      -3.704      -3.766       2.903       4.735      -6.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.58177670 eV

  energy  without entropy=    -1434.60748770  energy(sigma->0) =    -1434.59034703
 
 d Force = 0.3293963E+00[ 0.195E+00, 0.464E+00]  d Energy = 0.3297012E+00-0.305E-03
 d Force = 0.3996490E+01[ 0.202E+01, 0.597E+01]  d Ewald  = 0.3997553E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.581777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.183089 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5288: real time    0.5873
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4618.55       4586.06

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7951: real time   16.1369


--------------------------------------- Iteration    606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0637
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7589: real time    3.7592
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8858: real time    3.9134

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3359190E+00  (-0.5001337E-02)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6485665 magnetization 

  free energy =  -0.143491774685E+04  energy without entropy=  -0.143493336195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0733
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.5871: real time    3.5876
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7236: real time    3.7546

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7138698E-02  (-0.7804426E-02)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6434739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.0206  2.0206  1.8922  1.8922  1.5352  1.2942  1.2942  1.1251  1.1251  1.0940
  0.9331  0.9331  0.7926  0.7926  0.6480  0.6480  0.6673  0.5705  0.5705  0.2282
  0.4215  0.4215  0.4728  0.4728  0.4717  0.4717  0.2650  0.3285  0.3285  0.2901
  0.3100  0.3599  0.3599  0.4042  0.4042  0.4065

  free energy =  -0.143492488554E+04  energy without entropy=  -0.143494116019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.5248: real time    3.5251
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0074: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6591: real time    3.6934

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) : 0.1154199E-03  (-0.7739405E-03)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6442522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.0393  2.0393  1.9010  1.9010  1.4304  1.4304  1.4326  1.1737  1.1737  1.0393
  0.9879  0.9879  0.7797  0.7797  0.6693  0.6693  0.5847  0.5847  0.6683  0.5574
  0.2187  0.4436  0.4436  0.4769  0.4769  0.3499  0.3499  0.2656  0.2802  0.4068
  0.4068  0.4420  0.3286  0.3566  0.3566  0.3826  0.3826

  free energy =  -0.143492477012E+04  energy without entropy=  -0.143494053545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0827
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.9288: real time    2.9292
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.0588: real time    3.1073

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.1535452E-04  (-0.1260299E-03)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6448756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.0671  2.0671  1.8697  1.8697  1.7626  1.4480  1.4480  1.1849  1.1849  1.1071
  0.9341  0.9341  0.8053  0.8053  0.7942  0.6982  0.6982  0.6079  0.6079  0.2202
  0.5009  0.5009  0.5251  0.5251  0.4234  0.4234  0.2535  0.4486  0.4486  0.3307
  0.3307  0.3579  0.3579  0.3826  0.3826  0.3119  0.3242  0.3441

  free energy =  -0.143492478548E+04  energy without entropy=  -0.143494058561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    606(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0680
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    1.9596: real time    1.9598
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0239: real time    2.0558

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.1455017E-04  (-0.2479244E-04)
 number of electron     896.0000206 magnetization 
 augmentation part      199.6448756 magnetization 

  free energy =  -0.143492477093E+04  energy without entropy=  -0.143494069914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5586: real time    0.5595
    STRESS:  cpu time    0.2068: real time    0.2068
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.21730-17081.20974-17002.99184   -32.87407  -436.81651  -274.85836
  Hartree  2441.76404  2680.61141  2711.29907   -45.55905  -393.39409  -224.96799
  E(xc)   -3990.29584 -3989.78850 -3989.30812     0.84872    -0.99739    -0.00982
  Local    2570.42468  2103.20784  1996.47343    80.19917   835.07139   496.64069
  n-local -2676.32500 -2676.32500 -2676.32500     0.00000     0.00000     0.00000
  augment  1409.43238  1409.43238  1409.43238     0.00000     0.00000     0.00000
  Kinetic 10503.32542 10500.37115 10495.28225    -1.76696     1.76425    -1.91991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.52309   -29.33193   -31.76931     0.84781     5.62765    -5.11539
  in kB     -18.13054   -20.83618   -22.56759     0.60225     3.99764    -3.63376
  external pressure =      -20.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.76 kB
  Total+kin.     3.587      -4.484      -4.373       3.107       5.064      -6.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92477093 eV

  energy  without entropy=    -1434.94069914  energy(sigma->0) =    -1434.93008033
 
 d Force = 0.3433669E+00[ 0.208E+00, 0.479E+00]  d Energy = 0.3429942E+00 0.373E-03
 d Force = 0.4695681E+01[ 0.268E+01, 0.671E+01]  d Ewald  = 0.4696886E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1459


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.924771  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.526084 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5339: real time    0.6604
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4620.52       4583.11

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   18.3101: real time   18.7417


--------------------------------------- Iteration    607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0760
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7195: real time    3.7198
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8461: real time    3.8856

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3425157E+00  (-0.4127648E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6266632 magnetization 

  free energy =  -0.143526730115E+04  energy without entropy=  -0.143527431426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0736
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    3.6537: real time    3.6540
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7986: real time    3.8227

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6616691E-02  (-0.7728186E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6231898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.1749  1.7369  1.7369  1.6742  1.6742  1.3839  1.2669  1.2669  0.9170  0.9170
  0.9797  0.9797  1.0153  0.8432  0.6032  0.6032  0.6513  0.6513  0.2118  0.4410
  0.4410  0.4506  0.4506  0.4782  0.4782  0.4520  0.4279  0.4279  0.3157  0.3157
  0.3092  0.3092  0.3969  0.3969  0.3548

  free energy =  -0.143527391784E+04  energy without entropy=  -0.143528071921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0652
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3971: real time    3.3974
       DOS:  cpu time    0.0018: real time    0.0040
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5378: real time    3.5594

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2462080E-03  (-0.5389274E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6245660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1812  1.7729  1.7729  1.6711  1.6711  1.4015  1.2611  1.2611  0.9602  0.9602
  0.9961  0.9961  1.0005  0.7505  0.7505  0.6071  0.6071  0.6372  0.5632  0.5632
  0.4453  0.4453  0.2132  0.4494  0.4494  0.4572  0.4572  0.3951  0.3951  0.2916
  0.3101  0.3101  0.3615  0.3615  0.3441  0.4107

  free energy =  -0.143527416405E+04  energy without entropy=  -0.143528087956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    607(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0917
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.3306: real time    2.3319
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4203: real time    2.4531

 eigenvalue-minimisations  :   976
 total energy-change (2. order) : 0.8379648E-06  (-0.6375481E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6245660 magnetization 

  free energy =  -0.143527416321E+04  energy without entropy=  -0.143528084412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5585: real time    0.5589
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.10081-17100.07005-16993.47161   -36.76099  -426.48872  -278.77015
  Hartree  2446.37961  2668.66526  2713.80898   -48.86203  -384.17179  -228.32016
  E(xc)   -3989.93175 -3989.38185 -3989.04830     0.66902    -0.98643    -0.16053
  Local    2560.32743  2131.99269  1983.59888    87.43030   814.94496   504.58830
  n-local -2674.38245 -2674.38245 -2674.38245     0.00000     0.00000     0.00000
  augment  1409.49846  1409.49846  1409.49846     0.00000     0.00000     0.00000
  Kinetic 10501.47259 10498.85825 10492.78891    -1.28613     2.59371    -2.26433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.36840   -30.45116   -32.83860     1.19017     5.89173    -4.92688
  in kB     -18.73101   -21.63123   -23.32717     0.84545     4.18524    -3.49985
  external pressure =      -21.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.47 kB
  Total+kin.     2.884      -5.275      -5.027       3.316       5.320      -6.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.27416321 eV

  energy  without entropy=    -1435.28084412  energy(sigma->0) =    -1435.27639018
 
 d Force = 0.3500185E+00[ 0.212E+00, 0.488E+00]  d Energy = 0.3493923E+00 0.626E-03
 d Force = 0.5222273E+01[ 0.317E+01, 0.727E+01]  d Ewald  = 0.5223581E+01-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.274163  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.875476 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5309: real time    0.6426
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4620.38       4587.47

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5505: real time   15.9305


--------------------------------------- Iteration    608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0635
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7944: real time    3.7948
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9217: real time    3.9481

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3405198E+00  (-0.4485039E-02)
 number of electron     896.0000355 magnetization 
 augmentation part      199.6089168 magnetization 

  free energy =  -0.143561468386E+04  energy without entropy=  -0.143561268740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0669: real time    0.0932
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6620: real time    3.6623
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8223: real time    3.8496

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7198436E-02  (-0.7869136E-02)
 number of electron     896.0000355 magnetization 
 augmentation part      199.6046612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2320  1.6905  1.6905  1.7414  1.7414  1.7085  1.2247  1.2247  1.0526  1.0526
  1.0473  1.0473  0.8624  0.8068  0.8068  0.6450  0.6450  0.6670  0.5858  0.5858
  0.5091  0.5091  0.2064  0.4388  0.4388  0.4608  0.4608  0.4220  0.4220  0.2835
  0.2835  0.2883  0.4756  0.3527  0.3527  0.3845  0.3845  0.4108

  free energy =  -0.143562188230E+04  energy without entropy=  -0.143562044746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0793
    SETDIJ:  cpu time    0.0262: real time    0.0291
     EDDAV:  cpu time    3.4464: real time    3.4471
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5969: real time    3.6241

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1761499E-03  (-0.4634778E-03)
 number of electron     896.0000355 magnetization 
 augmentation part      199.6062668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.2388  1.9971  1.7139  1.7139  1.6983  1.6983  1.2127  1.2127  1.0862  1.0862
  1.0423  1.0423  0.8982  0.6934  0.6934  0.7862  0.7862  0.5837  0.5837  0.6176
  0.6176  0.2065  0.4508  0.4508  0.3975  0.3975  0.5254  0.2762  0.3020  0.3020
  0.4467  0.4467  0.4489  0.4489  0.3293  0.3814  0.3814  0.3877  0.4072

  free energy =  -0.143562205845E+04  energy without entropy=  -0.143562044189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    608(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0786
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2031: real time    2.2034
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2764: real time    2.3094

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1145450E-04  (-0.5446135E-04)
 number of electron     896.0000355 magnetization 
 augmentation part      199.6062668 magnetization 

  free energy =  -0.143562206990E+04  energy without entropy=  -0.143562056530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.72745-17117.86723-16985.61989   -41.61127  -416.00017  -282.48323
  Hartree  2451.16517  2657.53069  2715.19885   -52.56657  -374.80565  -231.24328
  E(xc)   -3989.54754 -3988.96575 -3988.77410     0.47899    -0.96875    -0.29693
  Local    2549.87168  2159.00980  1973.59003    95.97726   794.55883   511.79123
  n-local -2672.52912 -2672.52912 -2672.52912     0.00000     0.00000     0.00000
  augment  1409.59692  1409.59692  1409.59692     0.00000     0.00000     0.00000
  Kinetic 10499.68769 10497.36801 10490.31980    -0.73956     3.34507    -2.50009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.11413   -31.48818   -33.84900     1.53886     6.12934    -4.73230
  in kB     -19.26075   -22.36789   -24.04492     1.09314     4.35403    -3.36163
  external pressure =      -21.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.13 kB
  Total+kin.     2.251      -6.002      -5.649       3.507       5.529      -6.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62206990 eV

  energy  without entropy=    -1435.62056530  energy(sigma->0) =    -1435.62156837
 
 d Force = 0.3483932E+00[ 0.209E+00, 0.488E+00]  d Energy = 0.3479067E+00 0.487E-03
 d Force = 0.5570855E+01[ 0.348E+01, 0.766E+01]  d Ewald  = 0.5572163E+01-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1198


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.622070  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.223382 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5299: real time    0.6319
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4626.14       4589.72

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5516: real time   15.8831


--------------------------------------- Iteration    609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0750
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6822: real time    3.6826
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8070: real time    3.8466

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3306740E+00  (-0.4422498E-02)
 number of electron     896.0000387 magnetization 
 augmentation part      199.5941509 magnetization 

  free energy =  -0.143595273240E+04  energy without entropy=  -0.143594372853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6313: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7640: real time    3.7885

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7283484E-02  (-0.7956623E-02)
 number of electron     896.0000387 magnetization 
 augmentation part      199.5888103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.3470  1.9800  1.7034  1.7034  1.4129  1.4129  1.1680  1.1680  1.0748  1.0223
  0.9059  0.9059  0.7273  0.7273  0.8516  0.8516  0.5142  0.5142  0.5970  0.5296
  0.5296  0.4422  0.4422  0.2698  0.2698  0.3049  0.3049  0.3017  0.4693  0.4103
  0.4103  0.4322  0.4322  0.3811  0.3811  0.4074

  free energy =  -0.143596001589E+04  energy without entropy=  -0.143595114632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0946
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3919: real time    3.3922
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5375: real time    3.5826

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2990794E-03  (-0.4423500E-03)
 number of electron     896.0000387 magnetization 
 augmentation part      199.5894761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.3394  1.9540  1.8408  1.8408  1.4399  1.4399  1.1705  1.1705  1.0691  1.0101
  0.9179  0.9179  0.8514  0.8514  0.7297  0.7297  0.5448  0.5448  0.5857  0.4411
  0.4411  0.5242  0.5242  0.2593  0.2593  0.5142  0.4333  0.4333  0.3568  0.3568
  0.3059  0.3059  0.4137  0.4137  0.4121  0.4121  0.4065

  free energy =  -0.143596031497E+04  energy without entropy=  -0.143595150754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    609(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0760
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    2.1717: real time    2.1720
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2455: real time    2.2722

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2528173E-04  (-0.4606424E-04)
 number of electron     896.0000387 magnetization 
 augmentation part      199.5894761 magnetization 

  free energy =  -0.143596034025E+04  energy without entropy=  -0.143595147188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5547: real time    0.5550
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.16716-17134.21514-16979.57411   -47.38975  -405.41663  -285.86462
  Hartree  2456.18111  2647.32843  2715.39400   -56.68995  -365.56732  -233.48032
  E(xc)   -3989.16172 -3988.55893 -3988.49088     0.27718    -0.94337    -0.41798
  Local    2539.08075  2183.73055  1966.65525   105.78202   774.26170   517.82575
  n-local -2670.77927 -2670.77927 -2670.77927     0.00000     0.00000     0.00000
  augment  1409.69655  1409.69655  1409.69655     0.00000     0.00000     0.00000
  Kinetic 10498.02007 10495.91727 10487.83808    -0.12248     3.96684    -2.61477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.76115   -32.51202   -34.89186     1.85702     6.30123    -4.55193
  in kB     -19.72036   -23.09518   -24.78572     1.31915     4.47613    -3.23350
  external pressure =      -22.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.78 kB
  Total+kin.     1.690      -6.716      -6.308       3.655       5.663      -6.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.96034025 eV

  energy  without entropy=    -1435.95147188  energy(sigma->0) =    -1435.95738413
 
 d Force = 0.3386701E+00[ 0.198E+00, 0.480E+00]  d Energy = 0.3382703E+00 0.400E-03
 d Force = 0.5740589E+01[ 0.361E+01, 0.787E+01]  d Ewald  = 0.5741812E+01-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.960340  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.561653 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5261: real time    0.6125
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4627.12       4588.31

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3035: real time   15.7079


--------------------------------------- Iteration    610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0629
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7123: real time    3.7126
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8649

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3132048E+00  (-0.4837658E-02)
 number of electron     896.0000239 magnetization 
 augmentation part      199.5776129 magnetization 

  free energy =  -0.143627351981E+04  energy without entropy=  -0.143625824465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0682
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6174: real time    3.6177
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7551: real time    3.7809

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7498624E-02  (-0.8206057E-02)
 number of electron     896.0000239 magnetization 
 augmentation part      199.5734814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.3646  1.9561  1.8978  1.8978  1.4456  1.4456  1.1877  1.1877  1.1052  0.9531
  0.9531  0.8744  0.8744  0.8731  0.7008  0.7008  0.7262  0.7262  0.4987  0.4987
  0.6014  0.6014  0.5292  0.5292  0.4367  0.4367  0.2723  0.2723  0.2528  0.4465
  0.4465  0.3748  0.3748  0.3050  0.3190  0.4084  0.4084  0.4113  0.4113

  free energy =  -0.143628101844E+04  energy without entropy=  -0.143626586373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0682
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.4057: real time    3.4061
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5388: real time    3.5706

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3296045E-03  (-0.4224448E-03)
 number of electron     896.0000239 magnetization 
 augmentation part      199.5748209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.3029  1.9806  1.8307  1.8307  1.4033  1.4033  1.0958  1.0958  1.0061  1.0061
  1.0027  0.7832  0.7832  0.6946  0.6946  0.6487  0.4899  0.4899  0.5641  0.5641
  0.2725  0.2725  0.4139  0.4139  0.2622  0.4367  0.4367  0.3078  0.3456  0.3456
  0.4947  0.4248  0.4248  0.4001  0.4302

  free energy =  -0.143628134804E+04  energy without entropy=  -0.143626611456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    610(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0696
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2171: real time    2.2173
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2807: real time    2.3154

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2775990E-04  (-0.4559990E-04)
 number of electron     896.0000239 magnetization 
 augmentation part      199.5748209 magnetization 

  free energy =  -0.143628137580E+04  energy without entropy=  -0.143626617243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5619: real time    0.5623
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.50315-17148.75533-16975.43864   -54.03222  -394.79821  -288.78658
  Hartree  2461.61490  2637.86719  2714.35918   -61.42285  -356.35292  -235.13856
  E(xc)   -3988.77302 -3988.16567 -3988.20571     0.06933    -0.91333    -0.51965
  Local    2527.88157  2206.05980  1962.91201   116.99268   754.01932   522.69901
  n-local -2669.10612 -2669.10612 -2669.10612     0.00000     0.00000     0.00000
  augment  1409.80108  1409.80108  1409.80108     0.00000     0.00000     0.00000
  Kinetic 10496.49906 10494.50053 10485.42798     0.53939     4.44439    -2.61295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.21716   -33.43000   -35.88169     2.14634     6.39925    -4.35872
  in kB     -20.04429   -23.74727   -25.48885     1.52467     4.54576    -3.09625
  external pressure =      -23.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -4.34 kB
  Total+kin.     1.268      -7.348      -6.943       3.767       5.718      -6.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.28137580 eV

  energy  without entropy=    -1436.26617243  energy(sigma->0) =    -1436.27630801
 
 d Force = 0.3215117E+00[ 0.179E+00, 0.464E+00]  d Energy = 0.3210356E+00 0.476E-03
 d Force = 0.5739940E+01[ 0.358E+01, 0.790E+01]  d Ewald  = 0.5740969E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1170


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.281376  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.882688 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5216: real time    0.6231
    FEWALD:  cpu time    0.0080: real time    0.0096

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4632.33       4589.44

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3777: real time   15.7041


--------------------------------------- Iteration    611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0710
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6793: real time    3.6796
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8420

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2898882E+00  (-0.4725387E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.5636623 magnetization 

  free energy =  -0.143657123624E+04  energy without entropy=  -0.143655076551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0680
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5844: real time    3.5848
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7296: real time    3.7482

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7512202E-02  (-0.8144585E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.5595159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.3249  1.9890  1.8413  1.8413  1.4238  1.4238  1.1712  1.1712  1.1459  1.1459
  1.0093  0.8456  0.8456  0.7404  0.7404  0.6204  0.6204  0.4829  0.4829  0.6090
  0.4163  0.4163  0.4921  0.4921  0.2826  0.2826  0.2730  0.4826  0.4826  0.3339
  0.3339  0.3990  0.3990  0.4455  0.3787  0.4000  0.4000

  free energy =  -0.143657874844E+04  energy without entropy=  -0.143655834184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0661
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.2954: real time    3.2958
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4254: real time    3.4576

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3193439E-03  (-0.4239454E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.5602807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.2812  2.0181  1.8427  1.8427  1.4301  1.4301  1.2305  1.2305  1.1831  1.1831
  0.9994  0.8130  0.8130  0.7339  0.7339  0.6997  0.6997  0.4894  0.4894  0.5563
  0.5563  0.4087  0.4087  0.2669  0.2852  0.2852  0.4937  0.4937  0.4699  0.4699
  0.3571  0.3571  0.3361  0.4101  0.4101  0.3776  0.4440  0.4206

  free energy =  -0.143657906779E+04  energy without entropy=  -0.143655862540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    611(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0720
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2289: real time    2.2292
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2978: real time    2.3298

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2275478E-04  (-0.4713235E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.5602807 magnetization 

  free energy =  -0.143657909054E+04  energy without entropy=  -0.143655872350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.83007-17161.16546-16973.28527   -61.44642  -384.19945  -291.13571
  Hartree  2466.95748  2629.73414  2712.42301   -66.36001  -347.37292  -236.26818
  E(xc)   -3988.39443 -3987.79659 -3987.92573    -0.13813    -0.86931    -0.59962
  Local    2516.84053  2225.14412  1962.13343   129.10896   734.20555   526.36276
  n-local -2667.56858 -2667.56858 -2667.56858     0.00000     0.00000     0.00000
  augment  1409.89870  1409.89870  1409.89870     0.00000     0.00000     0.00000
  Kinetic 10495.15209 10493.10334 10483.12761     1.22930     4.71970    -2.50075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.57575   -34.28180   -36.82831     2.39370     6.48358    -4.14148
  in kB     -20.29902   -24.35236   -26.16129     1.70039     4.60566    -2.94194
  external pressure =      -23.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -4.86 kB
  Total+kin.     0.920      -7.927      -7.564       3.836       5.740      -6.172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.57909054 eV

  energy  without entropy=    -1436.55872350  energy(sigma->0) =    -1436.57230153
 
 d Force = 0.2982365E+00[ 0.155E+00, 0.441E+00]  d Energy = 0.2977147E+00 0.522E-03
 d Force = 0.5583306E+01[ 0.339E+01, 0.778E+01]  d Ewald  = 0.5584057E+01-0.751E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1448


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.579091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.180403 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5195: real time    0.7044
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4632.19       4590.70

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.1919: real time   15.6571


--------------------------------------- Iteration    612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6716: real time    3.6720
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7989: real time    3.8417

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2629392E+00  (-0.3974968E-02)
 number of electron     895.9999703 magnetization 
 augmentation part      199.5503617 magnetization 

  free energy =  -0.143684200700E+04  energy without entropy=  -0.143681723995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0878
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5846: real time    3.5851
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7170: real time    3.7709

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6845426E-02  (-0.7495580E-02)
 number of electron     895.9999703 magnetization 
 augmentation part      199.5452565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.3855  2.0771  1.7784  1.5058  1.5058  1.4167  1.4167  1.2356  0.9300  0.9300
  0.8284  0.8284  0.7821  0.7821  0.5710  0.5710  0.4871  0.4871  0.5412  0.5412
  0.5530  0.4740  0.4740  0.4090  0.4090  0.3996  0.3996  0.2732  0.2946  0.2946
  0.3293  0.3293  0.4340  0.4340  0.3915

  free energy =  -0.143684885243E+04  energy without entropy=  -0.143682443595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.2977: real time    3.2981
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4396: real time    3.4602

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2534225E-03  (-0.3917398E-03)
 number of electron     895.9999703 magnetization 
 augmentation part      199.5458282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.3871  2.0842  1.8059  1.5230  1.5230  1.4496  1.4496  1.3151  0.9602  0.9602
  0.8469  0.8469  0.7876  0.7876  0.5696  0.5696  0.5900  0.5900  0.4917  0.4917
  0.5511  0.4706  0.4706  0.3948  0.3948  0.4225  0.4225  0.2610  0.2978  0.2978
  0.3243  0.3243  0.4465  0.4465  0.4010  0.3937

  free energy =  -0.143684910585E+04  energy without entropy=  -0.143682462668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    612(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0639: real time    0.0966
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1248: real time    2.1251
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2155: real time    2.2486

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1388347E-04  (-0.4376309E-04)
 number of electron     895.9999703 magnetization 
 augmentation part      199.5458282 magnetization 

  free energy =  -0.143684911973E+04  energy without entropy=  -0.143682470935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5540: real time    0.5543
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17281.24937-17171.17032-16973.15388   -69.51485  -373.67533  -292.81574
  Hartree  2472.31970  2622.76341  2709.11813   -71.68141  -338.66195  -236.52861
  E(xc)   -3988.04646 -3987.46957 -3987.66240    -0.34049    -0.81423    -0.66222
  Local    2505.86233  2240.82999  1964.75826   142.21211   714.87497   528.34764
  n-local -2666.20518 -2666.20518 -2666.20518     0.00000     0.00000     0.00000
  augment  1409.94093  1409.94093  1409.94093     0.00000     0.00000     0.00000
  Kinetic 10493.99251 10491.74474 10480.97426     1.89651     4.79825    -2.26242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.01702   -35.19747   -37.86137     2.57186     6.52170    -3.92135
  in kB     -20.61248   -25.00281   -26.89513     1.82694     4.63274    -2.78556
  external pressure =      -24.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -5.43 kB
  Total+kin.     0.517      -8.542      -8.263       3.847       5.708      -6.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.84911973 eV

  energy  without entropy=    -1436.82470935  energy(sigma->0) =    -1436.84098294
 
 d Force = 0.2705159E+00[ 0.127E+00, 0.414E+00]  d Energy = 0.2700292E+00 0.487E-03
 d Force = 0.5292570E+01[ 0.307E+01, 0.751E+01]  d Ewald  = 0.5292974E+01-0.404E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1358


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.849120  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.450432 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5353: real time    0.6663
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4637.53       4589.72

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.1193: real time   15.5215


--------------------------------------- Iteration    613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0667
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6652: real time    3.6655
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8211

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2322009E+00  (-0.3795021E-02)
 number of electron     895.9999482 magnetization 
 augmentation part      199.5350327 magnetization 

  free energy =  -0.143708130670E+04  energy without entropy=  -0.143705401653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6248: real time    3.6252
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7540: real time    3.7882

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6882132E-02  (-0.7637920E-02)
 number of electron     895.9999482 magnetization 
 augmentation part      199.5330562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.4308  2.0880  1.8594  1.6073  1.6073  1.4878  1.4878  1.3529  1.0741  1.0741
  0.9683  0.9683  0.6568  0.6568  0.7197  0.7197  0.6105  0.6105  0.5284  0.5284
  0.4685  0.4685  0.4113  0.4113  0.5616  0.4377  0.4377  0.2776  0.2776  0.4606
  0.4606  0.2901  0.4079  0.4079  0.3378  0.3378  0.3845  0.3845

  free energy =  -0.143708818884E+04  energy without entropy=  -0.143706109428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0805
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3200: real time    3.3203
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4690: real time    3.4941

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2769559E-03  (-0.3891831E-03)
 number of electron     895.9999482 magnetization 
 augmentation part      199.5327870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.4586  2.0926  1.8293  1.6137  1.6137  1.5258  1.5258  1.3778  1.1649  1.1649
  0.9488  0.9488  0.7324  0.7324  0.7294  0.7294  0.6875  0.5466  0.5466  0.5627
  0.5627  0.4720  0.4720  0.3714  0.3714  0.4332  0.4332  0.4430  0.4430  0.2750
  0.2750  0.4408  0.4408  0.3216  0.3216  0.4009  0.4009  0.3698  0.3698

  free energy =  -0.143708846579E+04  energy without entropy=  -0.143706135006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    613(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0692
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1870: real time    2.1873
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2619: real time    2.2836

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1399000E-04  (-0.4241994E-04)
 number of electron     895.9999482 magnetization 
 augmentation part      199.5327870 magnetization 

  free energy =  -0.143708847978E+04  energy without entropy=  -0.143706135420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.86716-17178.54861-16975.05303   -78.09691  -363.28165  -293.75199
  Hartree  2477.65099  2617.84349  2704.63852   -77.05251  -330.21464  -236.33362
  E(xc)   -3987.71964 -3987.18305 -3987.41012    -0.52978    -0.74904    -0.70968
  Local    2495.17165  2252.05351  1970.66765   155.86139   696.08251   529.01282
  n-local -2665.00757 -2665.00757 -2665.00757     0.00000     0.00000     0.00000
  augment  1409.96310  1409.96310  1409.96310     0.00000     0.00000     0.00000
  Kinetic 10492.99879 10490.43709 10479.02836     2.49427     4.67898    -1.90031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.44132   -36.07352   -38.80457     2.67645     6.51616    -3.68278
  in kB     -20.91388   -25.62512   -27.56514     1.90124     4.62881    -2.61609
  external pressure =      -24.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.97 kB
  Total+kin.     0.131      -9.119      -8.915       3.800       5.628      -5.853


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.08847978 eV

  energy  without entropy=    -1437.06135420  energy(sigma->0) =    -1437.07943792
 
 d Force = 0.2399147E+00[ 0.969E-01, 0.383E+00]  d Energy = 0.2393600E+00 0.555E-03
 d Force = 0.4894615E+01[ 0.266E+01, 0.713E+01]  d Ewald  = 0.4894629E+01-0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.088480  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.689792 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5257: real time    0.6218
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4635.98       4590.28

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.2101: real time   15.5468


--------------------------------------- Iteration    614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0839
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6866: real time    3.6870
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8131: real time    3.8611

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1993321E+00  (-0.4336613E-02)
 number of electron     895.9999429 magnetization 
 augmentation part      199.5248396 magnetization 

  free energy =  -0.143728779789E+04  energy without entropy=  -0.143725925531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5977: real time    3.5980
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7371: real time    3.7622

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7607531E-02  (-0.8339518E-02)
 number of electron     895.9999429 magnetization 
 augmentation part      199.5236613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.3560  2.2541  2.0382  1.8914  1.5142  1.5142  1.3332  1.3332  0.8554  0.8554
  0.8830  0.8830  0.6168  0.6168  0.7155  0.6471  0.6471  0.4841  0.4841  0.5494
  0.5494  0.4165  0.4165  0.4521  0.4521  0.4910  0.4664  0.4664  0.4228  0.4228
  0.2662  0.3190  0.3190  0.3103  0.4110  0.3584

  free energy =  -0.143729540542E+04  energy without entropy=  -0.143726659235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0797
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3736: real time    3.3739
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5003: real time    3.5438

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2742417E-03  (-0.4679514E-03)
 number of electron     895.9999429 magnetization 
 augmentation part      199.5227631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.3651  2.2369  2.1368  1.8472  1.5029  1.5029  1.3336  1.3336  0.8913  0.8913
  0.8484  0.8484  0.7485  0.7485  0.6857  0.6263  0.6263  0.4876  0.4876  0.5325
  0.5325  0.5425  0.5425  0.4056  0.4056  0.4505  0.4505  0.2579  0.4578  0.4578
  0.4263  0.4263  0.3075  0.3075  0.3109  0.3955  0.3624

  free energy =  -0.143729567966E+04  energy without entropy=  -0.143726707074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    614(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2703: real time    2.2708
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3419: real time    2.3604

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1845408E-04  (-0.4911935E-04)
 number of electron     895.9999429 magnetization 
 augmentation part      199.5227631 magnetization 

  free energy =  -0.143729569811E+04  energy without entropy=  -0.143726700339E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.79041-17183.13284-16978.96414   -87.03262  -353.07919  -293.89298
  Hartree  2483.11467  2614.10852  2698.95640   -82.68358  -321.94724  -235.33100
  E(xc)   -3987.40998 -3986.93981 -3987.16763    -0.70079    -0.67759    -0.73886
  Local    2484.77219  2259.61122  1979.91217   170.15186   677.82217   527.92477
  n-local -2664.05751 -2664.05751 -2664.05751     0.00000     0.00000     0.00000
  augment  1409.97550  1409.97550  1409.97550     0.00000     0.00000     0.00000
  Kinetic 10492.18272 10489.24972 10477.35231     2.96537     4.38960    -1.43637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.84430   -36.81668   -39.62436     2.70023     6.50775    -3.47445
  in kB     -21.20014   -26.15303   -28.14749     1.91813     4.62283    -2.46810
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.44 kB
  Total+kin.    -0.234      -9.591      -9.497       3.694       5.534      -5.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.29569811 eV

  energy  without entropy=    -1437.26700339  energy(sigma->0) =    -1437.28613321
 
 d Force = 0.2076501E+00[ 0.650E-01, 0.350E+00]  d Energy = 0.2072183E+00 0.432E-03
 d Force = 0.4419079E+01[ 0.217E+01, 0.667E+01]  d Ewald  = 0.4418615E+01 0.465E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.295698  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.897011 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5246: real time    0.5926
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4634.02       4587.75

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3291: real time   15.6164


--------------------------------------- Iteration    615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0727
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6925: real time    3.6928
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8165: real time    3.8541

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1660900E+00  (-0.5067081E-02)
 number of electron     895.9999608 magnetization 
 augmentation part      199.5172980 magnetization 

  free energy =  -0.143746176968E+04  energy without entropy=  -0.143743181782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0671
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6220: real time    3.6223
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7645: real time    3.7844

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8535514E-02  (-0.9205346E-02)
 number of electron     895.9999608 magnetization 
 augmentation part      199.5141397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.3149  2.3149  2.1586  1.8052  1.5050  1.5050  1.3489  1.3489  1.0339  1.0339
  0.9582  0.9582  0.8145  0.8145  0.5070  0.5070  0.6248  0.6248  0.5710  0.5710
  0.6158  0.6158  0.4830  0.4830  0.2435  0.4179  0.4179  0.3941  0.3941  0.4257
  0.4257  0.4672  0.4483  0.4483  0.3125  0.3125  0.3258  0.3625  0.4152

  free energy =  -0.143747030519E+04  energy without entropy=  -0.143744063518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3836: real time    3.3840
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5297: real time    3.5468

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3353297E-03  (-0.4866907E-03)
 number of electron     895.9999608 magnetization 
 augmentation part      199.5141751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.3454  2.2929  2.1646  1.9742  1.3880  1.3880  1.0872  1.0872  1.0912  1.0912
  1.0209  0.6633  0.6633  0.6761  0.4680  0.4680  0.5121  0.5121  0.6210  0.6210
  0.2411  0.4109  0.4109  0.4547  0.4547  0.4965  0.4965  0.2831  0.3099  0.3477
  0.3783  0.3783  0.4263  0.4263  0.4107

  free energy =  -0.143747064052E+04  energy without entropy=  -0.143744105839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    615(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0734
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2842: real time    2.2844
       DOS:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.3606: real time    2.3872

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3110086E-04  (-0.5035830E-04)
 number of electron     895.9999608 magnetization 
 augmentation part      199.5141751 magnetization 

  free energy =  -0.143747067162E+04  energy without entropy=  -0.143744114777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.12491-17184.81868-16984.84233   -96.14947  -343.13511  -293.20911
  Hartree  2488.38749  2612.12687  2692.45979   -88.41655  -314.16788  -233.50872
  E(xc)   -3987.12680 -3986.74402 -3986.94535    -0.84630    -0.59747    -0.75221
  Local    2475.08543  2262.81751  1992.04240   184.79031   660.45032   525.03580
  n-local -2663.35605 -2663.35605 -2663.35605     0.00000     0.00000     0.00000
  augment  1409.97627  1409.97627  1409.97627     0.00000     0.00000     0.00000
  Kinetic 10491.51775 10488.17433 10476.00120     3.25970     3.96075    -0.90426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.27231   -37.45525   -40.29554     2.63769     6.51062    -3.33850
  in kB     -21.50418   -26.60664   -28.62427     1.87370     4.62487    -2.37153
  external pressure =      -25.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.86 kB
  Total+kin.    -0.613      -9.976      -9.991       3.527       5.439      -5.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.47067162 eV

  energy  without entropy=    -1437.44114777  energy(sigma->0) =    -1437.46083034
 
 d Force = 0.1756370E+00[ 0.343E-01, 0.317E+00]  d Energy = 0.1749735E+00 0.663E-03
 d Force = 0.3899712E+01[ 0.165E+01, 0.615E+01]  d Ewald  = 0.3898759E+01 0.952E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.470672  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.071984 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5235: real time    0.6391
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4635.56       4589.02

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4007: real time   15.7405


--------------------------------------- Iteration    616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0810
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7039: real time    3.7043
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8297: real time    3.8751

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1339600E+00  (-0.6021495E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.5100132 magnetization 

  free energy =  -0.143760460054E+04  energy without entropy=  -0.143757424715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0753
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6105: real time    3.6113
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7521: real time    3.7801

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9775329E-02  (-0.1041037E-01)
 number of electron     895.9999967 magnetization 
 augmentation part      199.5078628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.3041  2.2498  2.2498  1.7035  1.5305  1.5305  1.1567  1.1567  1.0972  1.0972
  0.9519  0.7796  0.7796  0.7163  0.4766  0.4766  0.5351  0.5351  0.6477  0.6477
  0.2297  0.4039  0.4039  0.5288  0.5288  0.4498  0.4498  0.2907  0.4884  0.4884
  0.3154  0.3334  0.3888  0.3888  0.4362  0.4362  0.4049

  free energy =  -0.143761437587E+04  energy without entropy=  -0.143758404809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0595
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3939: real time    3.3942
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5339: real time    3.5480

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4077121E-03  (-0.5346163E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.5066933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.3018  2.2484  2.2484  1.7032  1.5544  1.5544  1.2083  1.2083  1.1033  1.1033
  0.9855  0.7626  0.7626  0.7128  0.6850  0.6850  0.5904  0.5904  0.4294  0.4294
  0.4937  0.4937  0.2379  0.5196  0.5196  0.4197  0.4197  0.4604  0.4604  0.2751
  0.3981  0.3981  0.3145  0.3530  0.3530  0.4358  0.4358  0.4013

  free energy =  -0.143761478358E+04  energy without entropy=  -0.143758438950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    616(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0625
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3088: real time    2.3091
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3712: real time    2.4006

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4101302E-04  (-0.5357326E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.5066933 magnetization 

  free energy =  -0.143761482459E+04  energy without entropy=  -0.143758440469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.97154-17183.56481-16992.61695  -105.26868  -333.52140  -291.69359
  Hartree  2492.98438  2611.95946  2684.96563   -94.25691  -306.55689  -231.07324
  E(xc)   -3986.87955 -3986.60998 -3986.75341    -0.96614    -0.51520    -0.75154
  Local    2466.62074  2261.49728  2007.07906   199.63041   643.66123   520.54963
  n-local -2662.83353 -2662.83353 -2662.83353     0.00000     0.00000     0.00000
  augment  1409.93610  1409.93610  1409.93610     0.00000     0.00000     0.00000
  Kinetic 10490.92849 10487.19847 10474.97307     3.35966     3.46603    -0.32497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.84639   -38.04850   -40.88152     2.49834     6.53378    -3.29372
  in kB     -21.91198   -27.02806   -29.04052     1.77472     4.64132    -2.33972
  external pressure =      -25.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.28 kB
  Total+kin.    -1.090     -10.315     -10.442       3.308       5.355      -5.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.61482459 eV

  energy  without entropy=    -1437.58440469  energy(sigma->0) =    -1437.60468463
 
 d Force = 0.1450417E+00[ 0.458E-02, 0.286E+00]  d Energy = 0.1441530E+00 0.889E-03
 d Force = 0.3369278E+01[ 0.112E+01, 0.562E+01]  d Ewald  = 0.3367834E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.614825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.216137 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5272: real time    0.6118
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4636.83       4589.02

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4323: real time   15.7423


--------------------------------------- Iteration    617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0912
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    3.7040: real time    3.7043
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8843

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1058511E+00  (-0.5404851E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5011382 magnetization 

  free energy =  -0.143772063466E+04  energy without entropy=  -0.143768893711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0720
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5693: real time    3.5696
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0578
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7116: real time    3.7352

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9287739E-02  (-0.9935143E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5014584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.3499  2.1838  2.1838  1.7846  1.5061  1.5061  1.1255  1.1255  0.9896  0.9896
  0.8850  0.8850  0.6996  0.6996  0.4592  0.4592  0.7284  0.6724  0.6724  0.5426
  0.5426  0.3772  0.3772  0.2416  0.4735  0.4735  0.3144  0.3483  0.3483  0.4085
  0.4085  0.4499  0.3924  0.3924  0.4226

  free energy =  -0.143772992240E+04  energy without entropy=  -0.143769839034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4229: real time    3.4233
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5523: real time    3.5798

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4195398E-03  (-0.5143729E-03)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5012240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.3448  2.1777  2.1777  1.8909  1.4585  1.4585  1.1810  0.8785  0.8785  1.0210
  0.9663  0.9663  0.7911  0.7183  0.7183  0.4484  0.4484  0.6282  0.6282  0.6661
  0.3945  0.3945  0.2423  0.5513  0.5513  0.3034  0.4919  0.4286  0.4286  0.3518
  0.3518  0.3995  0.3995  0.4279  0.4279  0.4145

  free energy =  -0.143773034194E+04  energy without entropy=  -0.143769873190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    617(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0640
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2297: real time    2.2299
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3005: real time    2.3215

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2944339E-04  (-0.5409969E-04)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5012240 magnetization 

  free energy =  -0.143773037138E+04  energy without entropy=  -0.143769875140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5550: real time    0.5554
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.42390-17179.39556-17002.19318  -114.21086  -324.31778  -289.36023
  Hartree  2497.69621  2613.55550  2676.13683  -100.02026  -299.41913  -227.88174
  E(xc)   -3986.64663 -3986.51999 -3986.57230    -1.05806    -0.43624    -0.73671
  Local    2458.75705  2255.75097  2025.37102   214.31572   627.77804   514.37170
  n-local -2662.53182 -2662.53182 -2662.53182     0.00000     0.00000     0.00000
  augment  1409.89275  1409.89275  1409.89275     0.00000     0.00000     0.00000
  Kinetic 10490.42440 10486.37919 10474.31111     3.26193     2.97324     0.25833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.46341   -38.50044   -41.21706     2.28847     6.57814    -3.34865
  in kB     -22.35029   -27.34910   -29.27887     1.62564     4.67283    -2.37874
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.62 kB
  Total+kin.    -1.595     -10.541     -10.731       3.045       5.288      -5.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.73037138 eV

  energy  without entropy=    -1437.69875140  energy(sigma->0) =    -1437.71983139
 
 d Force = 0.1164027E+00[-0.229E-01, 0.256E+00]  d Energy = 0.1155468E+00 0.856E-03
 d Force = 0.2861119E+01[ 0.630E+00, 0.509E+01]  d Ewald  = 0.2859236E+01 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.730371  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.331684 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5265: real time    0.6251
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4633.31       4588.45

    ORTHCH:  cpu time    0.2524: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3070: real time   15.6322


--------------------------------------- Iteration    618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1017
    SETDIJ:  cpu time    0.0243: real time    0.0255
     EDDAV:  cpu time    3.7425: real time    3.7430
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0637: real time    0.0638
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8717: real time    3.9391

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8056728E-01  (-0.5497424E-02)
 number of electron     896.0000421 magnetization 
 augmentation part      199.4991395 magnetization 

  free energy =  -0.143781090922E+04  energy without entropy=  -0.143777773170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5668: real time    3.5672
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7070: real time    3.7279

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9216852E-02  (-0.9849770E-02)
 number of electron     896.0000421 magnetization 
 augmentation part      199.4991072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.3279  2.1859  2.1859  1.9062  1.4769  1.4769  1.3325  1.0729  1.0729  0.9747
  0.9747  0.9025  0.9025  0.7590  0.7590  0.7033  0.7033  0.4580  0.4580  0.7107
  0.5517  0.5517  0.2280  0.4004  0.4004  0.2911  0.3420  0.3420  0.4978  0.4566
  0.4566  0.4260  0.4260  0.3970  0.3970  0.4183  0.4183  0.4138

  free energy =  -0.143782012607E+04  energy without entropy=  -0.143778688648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5019: real time    3.5029
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6353: real time    3.6663

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4125670E-03  (-0.5312566E-03)
 number of electron     896.0000421 magnetization 
 augmentation part      199.4981366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.3243  2.1851  2.1851  1.8912  1.5298  1.5298  1.3258  1.1036  1.1036  0.9953
  0.9953  0.9102  0.9102  0.7590  0.7590  0.7267  0.7267  0.7107  0.4708  0.4708
  0.5471  0.5471  0.3993  0.3993  0.2290  0.4824  0.4824  0.3062  0.3062  0.5081
  0.3425  0.4815  0.3993  0.3993  0.4210  0.4210  0.4131  0.4131  0.4033

  free energy =  -0.143782053864E+04  energy without entropy=  -0.143778753108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    618(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0783
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2126: real time    2.2130
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2748: real time    2.3188

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2129014E-04  (-0.5338201E-04)
 number of electron     896.0000421 magnetization 
 augmentation part      199.4981366 magnetization 

  free energy =  -0.143782055993E+04  energy without entropy=  -0.143778741682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.56111-17172.39966-17013.45456  -122.80350  -315.60821  -286.24056
  Hartree  2501.94745  2616.89162  2666.72121  -105.65471  -292.55655  -224.08388
  E(xc)   -3986.42933 -3986.47280 -3986.40292    -1.12210    -0.36035    -0.70730
  Local    2452.17233  2245.73055  2046.05335   228.63836   612.67261   506.70930
  n-local -2662.45807 -2662.45807 -2662.45807     0.00000     0.00000     0.00000
  augment  1409.86118  1409.86118  1409.86118     0.00000     0.00000     0.00000
  Kinetic 10489.97601 10485.71309 10473.97961     2.95598     2.52114     0.80495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.12301   -38.76555   -41.33167     2.01404     6.66865    -3.51748
  in kB     -22.81885   -27.53743   -29.36029     1.43069     4.73713    -2.49867
  external pressure =      -26.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.87 kB
  Total+kin.    -2.127     -10.619     -10.878       2.745       5.259      -5.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.82055993 eV

  energy  without entropy=    -1437.78741682  energy(sigma->0) =    -1437.80951223
 
 d Force = 0.9073833E-01[-0.472E-01, 0.229E+00]  d Energy = 0.9018855E-01 0.550E-03
 d Force = 0.2404581E+01[ 0.194E+00, 0.461E+01]  d Ewald  = 0.2402292E+01 0.229E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1190


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.820560  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.421873 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5220: real time    0.6038
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4631.91       4587.05

    ORTHCH:  cpu time    0.2517: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4161: real time   15.7513


--------------------------------------- Iteration    619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7701: real time    3.7706
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8961: real time    3.9364

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5892805E-01  (-0.6554902E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.4987645 magnetization 

  free energy =  -0.143787946669E+04  energy without entropy=  -0.143784480029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0692
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5807: real time    3.5811
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7192: real time    3.7408

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9791248E-02  (-0.1042207E-01)
 number of electron     896.0000356 magnetization 
 augmentation part      199.4983064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1587  2.1587  1.8836  1.5156  1.5156  1.5183  1.3222  1.1867  1.1867  1.0228
  0.7822  0.7822  0.7771  0.7771  0.7463  0.7463  0.6103  0.6103  0.4432  0.4432
  0.4258  0.4258  0.2520  0.5492  0.2993  0.4611  0.4611  0.3868  0.3868  0.4800
  0.4102  0.4102  0.4113  0.4113  0.3713  0.3854

  free energy =  -0.143788925794E+04  energy without entropy=  -0.143785435683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0718
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5264: real time    3.5270
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6573: real time    3.6945

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4213096E-03  (-0.5390568E-03)
 number of electron     896.0000356 magnetization 
 augmentation part      199.4974837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.1724  2.1724  1.9013  1.5189  1.5189  1.5249  1.3159  1.2112  1.2112  0.9920
  0.7775  0.7775  0.8657  0.8657  0.7536  0.7536  0.6284  0.6284  0.4985  0.4985
  0.4187  0.4187  0.5166  0.5166  0.2533  0.3715  0.3715  0.4364  0.4364  0.3332
  0.3486  0.4500  0.4500  0.4069  0.4069  0.4327  0.3944

  free energy =  -0.143788967925E+04  energy without entropy=  -0.143785502457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    619(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0689: real time    0.1059
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2693: real time    2.2696
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3653: real time    2.4031

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3468948E-04  (-0.5761444E-04)
 number of electron     896.0000356 magnetization 
 augmentation part      199.4974837 magnetization 

  free energy =  -0.143788971394E+04  energy without entropy=  -0.143785503292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0642: real time    0.0647
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.44705-17162.72727-17026.26461  -130.88765  -307.47854  -282.38219
  Hartree  2505.50487  2622.04719  2656.50813  -111.23512  -286.02069  -219.81108
  E(xc)   -3986.23020 -3986.46743 -3986.25081    -1.16273    -0.29064    -0.66754
  Local    2447.15400  2231.41528  2069.14776   242.48355   598.38791   497.74823
  n-local -2662.50124 -2662.50124 -2662.50124     0.00000     0.00000     0.00000
  augment  1409.83383  1409.83383  1409.83383     0.00000     0.00000     0.00000
  Kinetic 10489.56019 10485.16496 10473.95212     2.49071     2.17383     1.29291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.75708   -38.86617   -41.20628     1.68876     6.77187    -3.81966
  in kB     -23.26926   -27.60890   -29.27122     1.19962     4.81045    -2.71333
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.02 kB
  Total+kin.    -2.639     -10.567     -10.868       2.418       5.250      -5.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.88971394 eV

  energy  without entropy=    -1437.85503292  energy(sigma->0) =    -1437.87815360
 
 d Force = 0.6947355E-01[-0.665E-01, 0.205E+00]  d Energy = 0.6915400E-01 0.320E-03
 d Force = 0.2025900E+01[-0.157E+00, 0.421E+01]  d Ewald  = 0.2023259E+01 0.264E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.889714  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.491027 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.6013
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4631.06       4592.67

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5667: real time   15.9014


--------------------------------------- Iteration    620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7407: real time    3.7410
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8711: real time    3.9020

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4456798E-01  (-0.4841646E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.4977348 magnetization 

  free energy =  -0.143793424723E+04  energy without entropy=  -0.143789856878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0844
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6028: real time    3.6032
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7504: real time    3.7851

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8455181E-02  (-0.9146741E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.4949520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.1883  2.1883  1.9434  1.5184  1.5184  1.4884  1.4199  1.2301  1.2301  1.0861
  0.9799  0.9799  0.8437  0.8437  0.7973  0.7973  0.7268  0.7268  0.5450  0.5450
  0.4204  0.4204  0.4455  0.4455  0.2432  0.4575  0.4575  0.3815  0.3815  0.4945
  0.4795  0.4795  0.3303  0.4188  0.4188  0.3495  0.3776  0.4117  0.4117

  free energy =  -0.143794270241E+04  energy without entropy=  -0.143790700634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0631
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3655: real time    3.3659
       DOS:  cpu time    0.0019: real time    1.7975
    CHARGE:  cpu time    0.0569: real time    0.0788
    MIXING:  cpu time    0.0074: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.5011: real time    5.3432

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3371832E-03  (-0.5173367E-03)
 number of electron     896.0000362 magnetization 
 augmentation part      199.4963735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.1856  2.1856  1.6452  1.5171  1.5171  1.3993  1.2884  1.2884  1.1429  1.1429
  0.9386  0.9386  0.7647  0.7647  0.8741  0.5463  0.5463  0.4360  0.4360  0.6047
  0.5278  0.5278  0.2784  0.2784  0.3797  0.3797  0.4154  0.4154  0.3376  0.4520
  0.4520  0.4387  0.4387  0.3809  0.4061

  free energy =  -0.143794303959E+04  energy without entropy=  -0.143790745658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    620(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0759: real time    0.0947
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4548: real time    2.4554
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5577: real time    2.5742

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3740781E-05  (-0.8392048E-04)
 number of electron     896.0000362 magnetization 
 augmentation part      199.4963735 magnetization 

  free energy =  -0.143794304333E+04  energy without entropy=  -0.143790737841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5531: real time    0.5534
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0395: real time    0.0397
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.12825-17150.58271-17040.47019  -138.32478  -300.01327  -277.84519
  Hartree  2508.94630  2628.70433  2645.38168  -116.37247  -279.97448  -214.95438
  E(xc)   -3986.06437 -3986.52076 -3986.12691    -1.17661    -0.22925    -0.60928
  Local    2443.04212  2213.19806  2094.56071   255.33701   585.16566   487.54733
  n-local -2662.67039 -2662.67039 -2662.67039     0.00000     0.00000     0.00000
  augment  1409.76432  1409.76432  1409.76432     0.00000     0.00000     0.00000
  Kinetic 10489.13425 10484.73480 10474.11829     1.85867     1.94489     1.68363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.60750   -39.00384   -41.07397     1.32183     6.89356    -4.17788
  in kB     -23.87336   -27.70669   -29.17723     0.93897     4.89690    -2.96779
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.23 kB
  Total+kin.    -3.303     -10.528     -10.864       2.073       5.267      -5.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94304333 eV

  energy  without entropy=    -1437.90737841  energy(sigma->0) =    -1437.93115503
 
 d Force = 0.5370690E-01[-0.799E-01, 0.187E+00]  d Energy = 0.5332940E-01 0.378E-03
 d Force = 0.1744913E+01[-0.407E+00, 0.390E+01]  d Ewald  = 0.1741994E+01 0.292E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.943043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.544356 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5214: real time    0.6493
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4631.62       4592.39

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6029: real time   17.7598


--------------------------------------- Iteration    621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0838
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7399: real time    3.7403
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8657: real time    3.9137

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3368954E-01  (-0.4612382E-02)
 number of electron     896.0000390 magnetization 
 augmentation part      199.4953368 magnetization 

  free energy =  -0.143797672913E+04  energy without entropy=  -0.143794095274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6319: real time    3.6323
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.7899

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8326336E-02  (-0.9025551E-02)
 number of electron     896.0000390 magnetization 
 augmentation part      199.4933736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.1448  2.1448  1.6701  1.6701  1.6463  1.4330  1.4330  1.2709  1.2709  1.2341
  0.9581  0.9581  0.9393  0.7928  0.7928  0.6173  0.6173  0.5155  0.5155  0.4473
  0.4473  0.5801  0.5801  0.2366  0.4134  0.4134  0.2961  0.4697  0.4697  0.3736
  0.3736  0.4010  0.4010  0.3364  0.4255  0.3861  0.3861

  free energy =  -0.143798505547E+04  energy without entropy=  -0.143794939415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0858
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3985: real time    3.3988
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5269: real time    3.5793

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3221899E-03  (-0.5244992E-03)
 number of electron     896.0000390 magnetization 
 augmentation part      199.4936457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.1296  2.1296  1.6632  1.6632  1.6508  1.4372  1.4372  1.2931  1.2931  1.2388
  1.0055  1.0055  0.9369  0.8425  0.8425  0.6609  0.6609  0.5499  0.5499  0.4112
  0.4112  0.2476  0.5749  0.5749  0.4148  0.4148  0.4052  0.4052  0.3339  0.3339
  0.3935  0.3935  0.4623  0.4623  0.3781  0.4061  0.4061  0.4753

  free energy =  -0.143798537766E+04  energy without entropy=  -0.143794951499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    621(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.0838
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3157: real time    2.3160
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4058: real time    2.4265

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1466938E-04  (-0.6468002E-04)
 number of electron     896.0000390 magnetization 
 augmentation part      199.4936457 magnetization 

  free energy =  -0.143798539232E+04  energy without entropy=  -0.143794957129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5604: real time    0.5619
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.62821-17136.21674-17055.90296  -145.00209  -293.28834  -272.69772
  Hartree  2511.23715  2636.45581  2633.65647  -121.36317  -273.96293  -209.62938
  E(xc)   -3985.93755 -3986.62777 -3986.03548    -1.16706    -0.17577    -0.53498
  Local    2440.84846  2191.69105  2121.69716   267.38336   572.57119   476.29488
  n-local -2662.93480 -2662.93480 -2662.93480     0.00000     0.00000     0.00000
  augment  1409.64730  1409.64730  1409.64730     0.00000     0.00000     0.00000
  Kinetic 10488.75396 10484.42933 10474.49558     1.11155     1.82067     1.94381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.64518   -39.18731   -41.00822     0.96260     6.96482    -4.62339
  in kB     -24.61049   -27.83703   -29.13052     0.68379     4.94752    -3.28426
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.51 kB
  Total+kin.    -4.099     -10.510     -10.916       1.745       5.265      -5.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.98539232 eV

  energy  without entropy=    -1437.94957129  energy(sigma->0) =    -1437.97345198
 
 d Force = 0.4303149E-01[-0.889E-01, 0.175E+00]  d Energy = 0.4234899E-01 0.682E-03
 d Force = 0.1569893E+01[-0.548E+00, 0.369E+01]  d Ewald  = 0.1566781E+01 0.311E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.985392  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.586705 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5198: real time    0.6110
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4632.33       4590.28

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5190: real time   15.8541


--------------------------------------- Iteration    622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0983
    SETDIJ:  cpu time    0.0245: real time    0.0248
     EDDAV:  cpu time    3.7699: real time    3.7703
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8948: real time    3.9581

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2727057E-01  (-0.5259332E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4925559 magnetization 

  free energy =  -0.143801264822E+04  energy without entropy=  -0.143797725411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6483: real time    3.6487
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7876: real time    3.8162

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8422197E-02  (-0.9283929E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4907745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.0980  2.0980  1.7600  1.5504  1.5504  1.4593  1.4593  1.4394  1.1691  1.1691
  0.9714  0.7839  0.7839  0.6307  0.6307  0.5109  0.5109  0.6737  0.6737  0.2103
  0.4329  0.4329  0.3164  0.3164  0.4103  0.4103  0.5203  0.5084  0.3804  0.3804
  0.4406  0.4406  0.3905  0.3905  0.4165

  free energy =  -0.143802107042E+04  energy without entropy=  -0.143798569116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0716
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.4541: real time    3.4544
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5857: real time    3.6203

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4501139E-03  (-0.5758663E-03)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4931573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.1493  2.1493  1.9039  1.5455  1.5455  1.4308  1.4040  1.4040  1.1774  1.1774
  1.0153  0.7915  0.7915  0.7493  0.7493  0.5178  0.5178  0.1783  0.6392  0.6392
  0.4142  0.4142  0.4299  0.4299  0.5534  0.3128  0.3128  0.3641  0.3641  0.5201
  0.4437  0.4437  0.3935  0.3935  0.4336  0.4336

  free energy =  -0.143802152053E+04  energy without entropy=  -0.143798604466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    622(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3285: real time    2.3288
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3883: real time    2.4240

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1703437E-04  (-0.7164987E-04)
 number of electron     896.0000304 magnetization 
 augmentation part      199.4931573 magnetization 

  free energy =  -0.143802153757E+04  energy without entropy=  -0.143798610838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5579
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.94804-17119.92050-17072.38300  -150.83736  -287.36652  -267.01091
  Hartree  2513.03911  2645.92348  2621.29772  -125.97177  -268.69778  -203.95162
  E(xc)   -3985.82270 -3986.76251 -3985.95027    -1.13461    -0.12311    -0.44996
  Local    2440.10254  2166.65203  2150.58717   278.27110   561.41318   464.21213
  n-local -2663.30047 -2663.30047 -2663.30047     0.00000     0.00000     0.00000
  augment  1409.55130  1409.55130  1409.55130     0.00000     0.00000     0.00000
  Kinetic 10488.41010 10484.26784 10475.03703     0.26499     1.77807     2.07447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.59963   -39.22030   -40.79199     0.59235     7.00383    -5.12590
  in kB     -25.28849   -27.86046   -28.97692     0.42078     4.97523    -3.64123
  external pressure =      -27.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.69 kB
  Total+kin.    -4.837     -10.376     -10.866       1.423       5.260      -5.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.02153757 eV

  energy  without entropy=    -1437.98610838  energy(sigma->0) =    -1438.00972784
 
 d Force = 0.3682613E-01[-0.932E-01, 0.167E+00]  d Energy = 0.3614524E-01 0.681E-03
 d Force = 0.1507008E+01[-0.577E+00, 0.359E+01]  d Ewald  = 0.1503796E+01 0.321E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0186

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.021538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.622850 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5262: real time    0.6780
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4631.91       4590.98

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5888: real time   16.0551


--------------------------------------- Iteration    623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0734
    SETDIJ:  cpu time    0.0248: real time    0.0268
     EDDAV:  cpu time    3.8137: real time    3.8141
       DOS:  cpu time    0.0019: real time    0.0049
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9390: real time    3.9811

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2539810E-01  (-0.4631941E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4951326 magnetization 

  free energy =  -0.143804691863E+04  energy without entropy=  -0.143801196087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.1082
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6315: real time    3.6318
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7816: real time    3.8355

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7918199E-02  (-0.8651108E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.4912111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.1666  2.1666  1.7684  1.5644  1.5644  1.5159  1.5159  1.2817  1.2817  1.1070
  1.1070  0.9332  0.9332  0.8365  0.8365  0.5092  0.5092  0.6542  0.6542  0.4275
  0.4275  0.2157  0.5320  0.5320  0.5699  0.4286  0.4286  0.2929  0.3082  0.3580
  0.3580  0.4066  0.4066  0.4495  0.4495  0.3886  0.4036  0.4036

  free energy =  -0.143805483683E+04  energy without entropy=  -0.143802065264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0714
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3853: real time    3.3856
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5117: real time    3.5528

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3562225E-03  (-0.5344802E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4931698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1874  2.1874  1.7612  1.5221  1.5221  1.4912  1.4238  1.4238  1.2276  1.2276
  0.9301  0.9301  1.0077  0.8737  0.8737  0.7212  0.7212  0.5061  0.5061  0.2358
  0.2358  0.4371  0.4371  0.5692  0.5459  0.5459  0.4157  0.4157  0.4108  0.4108
  0.3530  0.3530  0.3291  0.4605  0.3757  0.4210  0.4210  0.4016  0.4016

  free energy =  -0.143805519306E+04  energy without entropy=  -0.143802052735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    623(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0767
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2391: real time    2.2394
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3051: real time    2.3411

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3751045E-04  (-0.6167073E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4931698 magnetization 

  free energy =  -0.143805523057E+04  energy without entropy=  -0.143802063765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0630: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.06753-17102.01315-17089.71982  -155.78132  -282.29200  -260.85657
  Hartree  2514.00916  2656.07067  2608.57485  -130.25883  -263.57855  -198.01041
  E(xc)   -3985.72658 -3986.92586 -3985.87283    -1.08290    -0.07458    -0.35054
  Local    2441.00372  2139.34480  2180.65125   288.01058   551.11952   451.51853
  n-local -2663.73769 -2663.73769 -2663.73769     0.00000     0.00000     0.00000
  augment  1409.47551  1409.47551  1409.47551     0.00000     0.00000     0.00000
  Kinetic 10488.13413 10484.26055 10475.70943    -0.62860     1.78592     2.06541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.54076   -39.15665   -40.55077     0.25894     6.96030    -5.63358
  in kB     -25.95703   -27.81525   -28.80557     0.18394     4.94430    -4.00186
  external pressure =      -27.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.84 kB
  Total+kin.    -5.568     -10.165     -10.800       1.142       5.217      -5.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.05523057 eV

  energy  without entropy=    -1438.02063765  energy(sigma->0) =    -1438.04369959
 
 d Force = 0.3438604E-01[-0.943E-01, 0.163E+00]  d Energy = 0.3369300E-01 0.693E-03
 d Force = 0.1552127E+01[-0.500E+00, 0.360E+01]  d Ewald  = 0.1548910E+01 0.322E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1337


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.055231  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.656543 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5176: real time    0.6779
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4629.94       4587.47

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4832: real time   15.9397


--------------------------------------- Iteration    624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0872
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.7183: real time    3.7188
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8495: real time    3.8977

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2543939E-01  (-0.4927932E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4956466 magnetization 

  free energy =  -0.143808063245E+04  energy without entropy=  -0.143804715774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0659: real time    0.0942
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6110: real time    3.6114
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0068: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.8030

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8102173E-02  (-0.8797302E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4950270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2297  1.8599  1.7458  1.7458  1.5316  1.5316  1.2926  1.2926  1.2795  1.0421
  1.0421  0.6785  0.6785  0.8417  0.7427  0.7427  0.7403  0.5130  0.5130  0.4377
  0.4377  0.2456  0.2560  0.2560  0.5286  0.5286  0.3904  0.3904  0.4674  0.4674
  0.3364  0.3733  0.3733  0.4325  0.4325  0.4042

  free energy =  -0.143808873462E+04  energy without entropy=  -0.143805505688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3583: real time    3.3587
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0638: real time    0.0639
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5059: real time    3.5278

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3682669E-03  (-0.5127992E-03)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4939690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2835  1.8609  1.7050  1.7050  1.5036  1.5036  1.3088  1.3088  1.2585  1.0917
  1.0917  0.8946  0.6813  0.6813  0.7941  0.7633  0.7633  0.5123  0.5123  0.4444
  0.4444  0.2592  0.2592  0.2703  0.3429  0.3429  0.5396  0.4942  0.4942  0.4545
  0.4545  0.3312  0.3748  0.3748  0.4266  0.4266  0.4149

  free energy =  -0.143808910289E+04  energy without entropy=  -0.143805532981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    624(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0778
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2687: real time    2.2689
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3304: real time    2.3740

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3076151E-04  (-0.6552581E-04)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4939690 magnetization 

  free energy =  -0.143808913365E+04  energy without entropy=  -0.143805536949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.94479-17082.83742-17107.71092  -159.81717  -278.08699  -254.30175
  Hartree  2514.21507  2667.31151  2595.40976  -133.98050  -258.94820  -191.94664
  E(xc)   -3985.65512 -3987.11444 -3985.81085    -1.01334    -0.02641    -0.23884
  Local    2443.48526  2109.67556  2211.78666   296.28455   542.06299   438.43894
  n-local -2664.21083 -2664.21083 -2664.21083     0.00000     0.00000     0.00000
  augment  1409.41278  1409.41278  1409.41278     0.00000     0.00000     0.00000
  Kinetic 10487.89778 10484.33999 10476.45572    -1.52425     1.80768     1.93780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.43133   -39.05434   -40.29917    -0.05071     6.80907    -6.11050
  in kB     -26.58965   -27.74257   -28.62684    -0.03602     4.83688    -4.34064
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.97 kB
  Total+kin.    -6.268      -9.922     -10.725       0.891       5.119      -5.802


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.08913365 eV

  energy  without entropy=    -1438.05536949  energy(sigma->0) =    -1438.07787893
 
 d Force = 0.3434343E-01[-0.933E-01, 0.162E+00]  d Energy = 0.3390308E-01 0.440E-03
 d Force = 0.1695769E+01[-0.327E+00, 0.372E+01]  d Ewald  = 0.1692619E+01 0.315E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1388


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.089134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.690446 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5299: real time    0.5999
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4628.95       4590.84

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3991: real time   15.7481


--------------------------------------- Iteration    625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7667: real time    3.7670
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8917: real time    3.9182

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2583916E-01  (-0.6229906E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.4972352 magnetization 

  free energy =  -0.143811494205E+04  energy without entropy=  -0.143808194266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0835
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6309: real time    3.6312
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7650: real time    3.8107

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9354748E-02  (-0.1004759E-01)
 number of electron     895.9999672 magnetization 
 augmentation part      199.4970788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2796  1.8807  1.6950  1.6950  1.5661  1.5661  1.3988  1.3988  1.2461  1.1183
  1.1183  0.7563  0.7563  0.8563  0.8045  0.7139  0.7139  0.5076  0.5076  0.6891
  0.6891  0.4424  0.4424  0.4066  0.4066  0.2537  0.2852  0.2852  0.5316  0.2943
  0.4613  0.4613  0.4386  0.4386  0.3861  0.3861  0.4251  0.3446  0.3597

  free energy =  -0.143812429680E+04  energy without entropy=  -0.143809130920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0733
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3881: real time    3.3884
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5331: real time    3.5560

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4431893E-03  (-0.5756568E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.4963886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2106  1.8192  1.6205  1.6205  1.5862  1.5862  1.4085  1.4085  1.0731  1.0731
  0.8267  0.8267  0.7653  0.7653  0.6669  0.6669  0.5541  0.5541  0.3995  0.3995
  0.4381  0.4381  0.2475  0.5445  0.2680  0.3175  0.3175  0.4207  0.4207  0.4672
  0.4672  0.3353  0.4135  0.4135  0.4034

  free energy =  -0.143812473999E+04  energy without entropy=  -0.143809184170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    625(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0699
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3983: real time    2.3986
       DOS:  cpu time    0.0018: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.4689: real time    2.4968

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4543622E-04  (-0.7611019E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.4963886 magnetization 

  free energy =  -0.143812478543E+04  energy without entropy=  -0.143809184306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0444
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.51793-17062.74691-17126.14755  -162.96010  -274.74994  -247.40692
  Hartree  2514.28184  2678.88411  2582.10179  -137.24670  -254.56908  -185.60171
  E(xc)   -3985.60361 -3987.31711 -3985.75579    -0.92327     0.02089    -0.11609
  Local    2446.85064  2078.80636  2243.49414   303.23369   534.02364   424.91375
  n-local -2664.69058 -2664.69058 -2664.69058     0.00000     0.00000     0.00000
  augment  1409.37529  1409.37529  1409.37529     0.00000     0.00000     0.00000
  Kinetic 10487.73915 10484.48535 10477.25655    -2.38715     1.82273     1.71159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.19668   -38.83497   -39.99763    -0.28352     6.54824    -6.49938
  in kB     -27.13333   -27.58674   -28.41264    -0.20140     4.65160    -4.61689
  external pressure =      -27.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.03 kB
  Total+kin.    -6.885      -9.592     -10.611       0.710       4.966      -5.920


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.12478543 eV

  energy  without entropy=    -1438.09184306  energy(sigma->0) =    -1438.11380464
 
 d Force = 0.3606612E-01[-0.902E-01, 0.162E+00]  d Energy = 0.3565178E-01 0.414E-03
 d Force = 0.1922168E+01[-0.759E-01, 0.392E+01]  d Ewald  = 0.1919150E+01 0.302E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.124785  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.726098 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5264: real time    0.6002
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36839.81 KBytes
  max/ min on nodes  :       4625.58       4587.33

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5957: real time   15.8989


--------------------------------------- Iteration    626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0594
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7415: real time    3.7419
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8669: real time    3.8903

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2937723E-01  (-0.4855428E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5013300 magnetization 

  free energy =  -0.143815411722E+04  energy without entropy=  -0.143812197191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0961
    SETDIJ:  cpu time    0.0256: real time    0.0284
     EDDAV:  cpu time    3.6286: real time    3.6289
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7813: real time    3.8257

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7829212E-02  (-0.8544859E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.4976356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2255  1.7991  1.6176  1.6176  1.5850  1.5850  1.4144  1.4144  1.0571  1.0571
  1.0186  1.0186  0.8444  0.8444  0.6455  0.6455  0.5098  0.5098  0.5690  0.5690
  0.5765  0.2366  0.2366  0.4153  0.4153  0.3658  0.3658  0.4751  0.4751  0.4199
  0.4199  0.3135  0.3135  0.3317  0.3886  0.4211  0.4211

  free energy =  -0.143816194643E+04  energy without entropy=  -0.143813007326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0774
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3798: real time    3.3802
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5186: real time    3.5497

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3612760E-03  (-0.5062189E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.4978971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.2362  1.7892  1.6471  1.6471  1.6027  1.6027  1.4164  1.4164  1.0389  1.0389
  1.0606  1.0606  0.8783  0.8783  0.6988  0.6988  0.5160  0.5160  0.5995  0.5995
  0.5765  0.2094  0.4164  0.4164  0.2506  0.3485  0.3485  0.4243  0.4243  0.4547
  0.4547  0.4163  0.4163  0.3367  0.3410  0.3410  0.4007  0.4007

  free energy =  -0.143816230771E+04  energy without entropy=  -0.143813047172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    626(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0681
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1758: real time    2.1765
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2455: real time    2.2731

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4314368E-04  (-0.6001810E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.4978971 magnetization 

  free energy =  -0.143816235085E+04  energy without entropy=  -0.143813055854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5625: real time    0.5629
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.70464-17042.10110-17144.81233  -165.25450  -272.25538  -240.22232
  Hartree  2513.41937  2691.09934  2568.78134  -140.23503  -250.53943  -179.28103
  E(xc)   -3985.58320 -3987.54302 -3985.72041    -0.81629     0.06953     0.01198
  Local    2451.79095  2046.71269  2275.35709   309.03877   527.11041   411.26312
  n-local -2665.15751 -2665.15751 -2665.15751     0.00000     0.00000     0.00000
  augment  1409.33931  1409.33931  1409.33931     0.00000     0.00000     0.00000
  Kinetic 10487.60475 10484.64118 10478.07061    -3.15731     1.79494     1.44745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.92246   -38.64058   -39.77338    -0.42436     6.18006    -6.78079
  in kB     -27.64889   -27.44865   -28.25335    -0.30144     4.39006    -4.81679
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.10 kB
  Total+kin.    -7.481      -9.280     -10.544       0.611       4.758      -5.993


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.16235085 eV

  energy  without entropy=    -1438.13055854  energy(sigma->0) =    -1438.15175341
 
 d Force = 0.3812635E-01[-0.879E-01, 0.164E+00]  d Energy = 0.3756542E-01 0.561E-03
 d Force = 0.2208811E+01[ 0.230E+00, 0.419E+01]  d Ewald  = 0.2205958E+01 0.285E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1311


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.162351  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.763663 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5420: real time    0.6564
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4628.81       4583.95

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3690: real time   15.7902


--------------------------------------- Iteration    627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0689
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7307: real time    3.7310
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8572: real time    3.8904

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3035845E-01  (-0.4280672E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.5001332 magnetization 

  free energy =  -0.143819266615E+04  energy without entropy=  -0.143816276759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0745
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6116: real time    3.6120
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7482: real time    3.7805

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7272016E-02  (-0.7963578E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.4973149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2392  1.8685  1.6297  1.6297  1.5975  1.4558  1.4558  1.2072  1.2072  1.1521
  0.9142  0.9142  0.6965  0.6965  0.4944  0.4944  0.6207  0.6207  0.5523  0.5523
  0.4395  0.4395  0.2248  0.4322  0.4322  0.2700  0.2700  0.3523  0.3523  0.4365
  0.4365  0.3713  0.3713  0.3915  0.3915

  free energy =  -0.143819993817E+04  energy without entropy=  -0.143817013619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1075
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3586: real time    3.3590
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5294: real time    3.5593

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3311046E-03  (-0.4663375E-03)
 number of electron     895.9999685 magnetization 
 augmentation part      199.4977675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2167  1.8928  1.6570  1.6570  1.6152  1.4592  1.4592  1.2129  1.2129  1.1518
  0.9077  0.9077  0.7042  0.7042  0.5267  0.5267  0.6770  0.6770  0.5509  0.5509
  0.4715  0.4715  0.4582  0.4582  0.2242  0.2625  0.2625  0.4012  0.4012  0.3667
  0.3667  0.4091  0.4091  0.3713  0.3753  0.3753

  free energy =  -0.143820026928E+04  energy without entropy=  -0.143817021102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    627(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0757
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1726: real time    2.1729
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2341: real time    2.2761

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2561222E-04  (-0.5359982E-04)
 number of electron     895.9999685 magnetization 
 augmentation part      199.4977675 magnetization 

  free energy =  -0.143820029489E+04  energy without entropy=  -0.143817031996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5532: real time    0.5535
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.40901-17021.25481-17163.48160  -166.76736  -270.55601  -232.78811
  Hartree  2511.85015  2703.31607  2555.65561  -142.61589  -246.79726  -172.88342
  E(xc)   -3985.59565 -3987.79196 -3985.70982    -0.69401     0.12174     0.14592
  Local    2457.89201  2014.29018  2306.87886   313.40601   521.25015   397.45547
  n-local -2665.51982 -2665.51982 -2665.51982     0.00000     0.00000     0.00000
  augment  1409.28598  1409.28598  1409.28598     0.00000     0.00000     0.00000
  Kinetic 10487.51550 10484.78974 10478.89527    -3.77400     1.69674     1.17803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.61232   -38.51610   -39.62701    -0.44525     5.71535    -6.89211
  in kB     -28.13894   -27.36023   -28.14937    -0.31629     4.05995    -4.89587
  external pressure =      -27.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.20 kB
  Total+kin.    -8.061      -9.019     -10.522       0.613       4.502      -5.982


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20029489 eV

  energy  without entropy=    -1438.17031996  energy(sigma->0) =    -1438.19030324
 
 d Force = 0.3850737E-01[-0.875E-01, 0.165E+00]  d Energy = 0.3794404E-01 0.563E-03
 d Force = 0.2530004E+01[ 0.564E+00, 0.450E+01]  d Ewald  = 0.2527372E+01 0.263E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1301


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.200295  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.801607 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5286: real time    0.6514
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4627.69       4582.83

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3064: real time   15.7014


--------------------------------------- Iteration    628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0767
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8127: real time    3.8131
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9382: real time    3.9788

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2705191E-01  (-0.5485268E-02)
 number of electron     895.9999686 magnetization 
 augmentation part      199.5001703 magnetization 

  free energy =  -0.143822732118E+04  energy without entropy=  -0.143819936313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0645
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6235: real time    3.6238
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7633: real time    3.7858

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8265722E-02  (-0.8979932E-02)
 number of electron     895.9999686 magnetization 
 augmentation part      199.5010925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.2243  1.9516  1.7204  1.7204  1.5623  1.4599  1.4599  1.2199  1.2199  1.2211
  0.9292  0.9292  0.8334  0.8334  0.6953  0.6953  0.6346  0.6346  0.4688  0.4688
  0.5416  0.5416  0.2153  0.4289  0.4289  0.2634  0.2634  0.4273  0.4273  0.4667
  0.4667  0.3656  0.3656  0.3577  0.3701  0.3701  0.3943  0.3943

  free energy =  -0.143823558690E+04  energy without entropy=  -0.143820784085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0727
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4468: real time    3.4471
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5841: real time    3.6113

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4053868E-03  (-0.5068030E-03)
 number of electron     895.9999686 magnetization 
 augmentation part      199.5009455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2268  1.8970  1.7417  1.7417  1.5533  1.4612  1.4612  1.2230  1.2230  1.2175
  0.9421  0.9421  0.9313  0.9313  0.7042  0.7042  0.6324  0.6324  0.4771  0.4771
  0.5244  0.5244  0.5402  0.5402  0.2225  0.4233  0.4233  0.2681  0.2681  0.3577
  0.3577  0.4171  0.4171  0.4552  0.3699  0.3699  0.3676  0.4089  0.3939

  free energy =  -0.143823599229E+04  energy without entropy=  -0.143820826129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    628(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0654
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1754: real time    2.1757
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2367: real time    2.2691

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2976770E-04  (-0.5480421E-04)
 number of electron     895.9999686 magnetization 
 augmentation part      199.5009455 magnetization 

  free energy =  -0.143823602206E+04  energy without entropy=  -0.143820824226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.52375-17000.55522-17181.92419  -167.58295  -269.58754  -225.13219
  Hartree  2509.73688  2715.69692  2542.68354  -144.60469  -243.33372  -166.32972
  E(xc)   -3985.61443 -3988.03873 -3985.70613    -0.55795     0.17546     0.27793
  Local    2465.04769  1981.85551  2337.99069   316.57807   516.38204   383.36635
  n-local -2665.82747 -2665.82747 -2665.82747     0.00000     0.00000     0.00000
  augment  1409.28778  1409.28778  1409.28778     0.00000     0.00000     0.00000
  Kinetic 10487.45959 10484.94199 10479.79088    -4.22268     1.53344     0.95459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.06519   -38.27071   -39.33638    -0.39021     5.16968    -6.86303
  in kB     -28.46063   -27.18591   -27.94292    -0.27719     3.67232    -4.87521
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.18 kB
  Total+kin.    -8.483      -8.675     -10.386       0.687       4.208      -5.910


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23602206 eV

  energy  without entropy=    -1438.20824226  energy(sigma->0) =    -1438.22676213
 
 d Force = 0.3622719E-01[-0.899E-01, 0.162E+00]  d Energy = 0.3572717E-01 0.500E-03
 d Force = 0.2860048E+01[ 0.901E+00, 0.482E+01]  d Ewald  = 0.2857651E+01 0.240E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.236022  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.837335 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5290: real time    0.6481
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4627.69       4583.25

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4618: real time   15.7784


--------------------------------------- Iteration    629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0635
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7644: real time    3.7648
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9172

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1918365E-01  (-0.7077310E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5074277 magnetization 

  free energy =  -0.143825517594E+04  energy without entropy=  -0.143822959252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0657
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6146: real time    3.6149
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7445: real time    3.7751

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9992178E-02  (-0.1071939E-01)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5008279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.3218  1.8322  1.8322  1.5815  1.5815  1.3941  1.3941  1.3407  1.1335  1.1335
  1.0053  0.7183  0.7183  0.7023  0.7023  0.7762  0.6649  0.6649  0.5031  0.5031
  0.4475  0.4475  0.2457  0.2457  0.3734  0.3734  0.2921  0.4863  0.4147  0.4147
  0.4370  0.4370  0.3526  0.3526  0.4165  0.3773

  free energy =  -0.143826516812E+04  energy without entropy=  -0.143823967671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0760
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4546: real time    3.4557
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6266

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4939790E-03  (-0.6177182E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5012158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.3078  1.8490  1.8490  1.5848  1.5848  1.3827  1.3827  1.3491  1.1258  1.1258
  0.9385  0.9385  0.7256  0.7256  0.6966  0.6966  0.7064  0.7064  0.4948  0.4948
  0.2455  0.2455  0.3872  0.3872  0.4346  0.4346  0.4503  0.4503  0.2921  0.4040
  0.4040  0.4560  0.4560  0.3548  0.3548  0.4271  0.3762

  free energy =  -0.143826566210E+04  energy without entropy=  -0.143824017328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    629(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    2.3389: real time    2.3392
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4002: real time    2.4352

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4701514E-04  (-0.7138230E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5012158 magnetization 

  free energy =  -0.143826570912E+04  energy without entropy=  -0.143824028872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5658: real time    0.5662
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.93583-16980.33315-17199.90573  -167.79429  -269.27461  -217.27131
  Hartree  2507.19847  2727.75877  2529.77163  -146.02163  -240.68401  -159.94059
  E(xc)   -3985.65257 -3988.30130 -3985.72201    -0.40631     0.22922     0.40891
  Local    2472.92828  1950.12309  2368.51423   318.48688   513.00823   369.37703
  n-local -2666.04693 -2666.04693 -2666.04693     0.00000     0.00000     0.00000
  augment  1409.28866  1409.28866  1409.28866     0.00000     0.00000     0.00000
  Kinetic 10487.41293 10485.08603 10480.74072    -4.48071     1.31450     0.79032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.43846   -38.05631   -38.99090    -0.21606     4.59333    -6.63565
  in kB     -28.72579   -27.03361   -27.69750    -0.15348     3.26291    -4.71369
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.14 kB
  Total+kin.    -8.858      -8.357     -10.199       0.864       3.907      -5.737


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.26570912 eV

  energy  without entropy=    -1438.24028872  energy(sigma->0) =    -1438.25723565
 
 d Force = 0.3022551E-01[-0.966E-01, 0.157E+00]  d Energy = 0.2968706E-01 0.538E-03
 d Force = 0.3173448E+01[ 0.122E+01, 0.513E+01]  d Ewald  = 0.3171308E+01 0.214E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.265709  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.867022 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5282: real time    0.6308
    FEWALD:  cpu time    0.0079: real time    0.0104

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4625.02       4581.14

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.5530: real time   15.9727


--------------------------------------- Iteration    630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0630
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8023: real time    3.8026
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0573: real time    0.0576
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9266: real time    3.9552

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8996771E-02  (-0.6870934E-02)
 number of electron     895.9999649 magnetization 
 augmentation part      199.5047515 magnetization 

  free energy =  -0.143827465887E+04  energy without entropy=  -0.143825086694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.0998
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5947: real time    3.5952
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.7890

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9807098E-02  (-0.1064430E-01)
 number of electron     895.9999649 magnetization 
 augmentation part      199.5055547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.3231  1.9624  1.9624  1.5794  1.5794  1.4956  1.4956  1.3722  1.1489  1.1489
  0.9432  0.9432  0.7933  0.7933  0.8170  0.6452  0.6452  0.5539  0.5539  0.6706
  0.6706  0.6686  0.4555  0.4555  0.2435  0.2435  0.3849  0.3849  0.2913  0.4483
  0.4483  0.3784  0.3784  0.3541  0.3541  0.4274  0.4274  0.4132  0.4346

  free energy =  -0.143828446597E+04  energy without entropy=  -0.143826071420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4962: real time    3.4965
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6240: real time    3.6639

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4722934E-03  (-0.6509247E-03)
 number of electron     895.9999649 magnetization 
 augmentation part      199.5041629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.2641  2.0391  2.0391  1.7721  1.5259  1.4638  1.4638  1.0811  1.0811  1.0763
  0.9271  0.9271  0.8363  0.6516  0.6516  0.6730  0.6730  0.3290  0.3290  0.4452
  0.4452  0.4938  0.4938  0.4589  0.4589  0.2911  0.2911  0.4575  0.4386  0.4386
  0.3179  0.3985  0.3985  0.3574  0.3574

  free energy =  -0.143828493826E+04  energy without entropy=  -0.143826117506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    630(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0617
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.5530: real time    2.5533
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6232: real time    2.6421

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.4547919E-04  (-0.9944682E-04)
 number of electron     895.9999649 magnetization 
 augmentation part      199.5041629 magnetization 

  free energy =  -0.143828498374E+04  energy without entropy=  -0.143826130970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.52600-16960.89918-17217.19320  -167.49506  -269.53865  -209.21219
  Hartree  2504.15966  2739.24790  2517.68938  -146.88439  -238.18342  -153.51897
  E(xc)   -3985.70966 -3988.57837 -3985.76382    -0.24136     0.27889     0.53762
  Local    2481.53624  1919.73559  2397.48315   319.19869   510.38900   355.22818
  n-local -2666.19347 -2666.19347 -2666.19347     0.00000     0.00000     0.00000
  augment  1409.31046  1409.31046  1409.31046     0.00000     0.00000     0.00000
  Kinetic 10487.33886 10485.19343 10481.72354    -4.55722     1.08129     0.70521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.71538   -37.81512   -38.57543     0.02066     4.02711    -6.26015
  in kB     -28.92250   -26.86228   -27.40238     0.01468     2.86069    -4.44695
  external pressure =      -27.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.05 kB
  Total+kin.    -9.175      -8.027      -9.950       1.105       3.627      -5.500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.28498374 eV

  energy  without entropy=    -1438.26130970  energy(sigma->0) =    -1438.27709240
 
 d Force = 0.1968656E-01[-0.108E+00, 0.147E+00]  d Energy = 0.1927463E-01 0.412E-03
 d Force = 0.3445329E+01[ 0.148E+01, 0.541E+01]  d Ewald  = 0.3443448E+01 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.284984  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.886296 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5343: real time    0.6677
    FEWALD:  cpu time    0.0087: real time    0.0092

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4626.00       4580.86

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.8932: real time   16.2835


--------------------------------------- Iteration    631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1028
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7791: real time    3.7794
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.9044: real time    3.9722

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6347480E-02  (-0.7230734E-02)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5098177 magnetization 

  free energy =  -0.143827859078E+04  energy without entropy=  -0.143825557170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0650
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6222: real time    3.6226
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7493: real time    3.7798

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1012322E-01  (-0.1086602E-01)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5066713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.2418  2.0706  2.0706  1.6121  1.6121  1.5224  1.5224  1.1495  1.0408  1.0408
  1.0924  1.0924  0.8410  0.6481  0.6481  0.7103  0.7103  0.3174  0.3174  0.5612
  0.5612  0.5763  0.4760  0.4760  0.4327  0.4327  0.2963  0.2963  0.3051  0.3652
  0.3652  0.3912  0.3912  0.4305  0.4305  0.4327  0.4107

  free energy =  -0.143828871400E+04  energy without entropy=  -0.143826560077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0637
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5046: real time    3.5050
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6314: real time    3.6633

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4840914E-03  (-0.6825704E-03)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5073302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.2271  2.0769  2.0769  1.7062  1.5635  1.5635  1.4961  1.1565  1.1565  1.0579
  1.0579  1.1472  0.8656  0.6750  0.6750  0.7039  0.7039  0.5927  0.5927  0.4745
  0.4745  0.2420  0.3285  0.3285  0.4309  0.4309  0.5159  0.5159  0.3921  0.3921
  0.3153  0.3153  0.4404  0.4404  0.4082  0.3745  0.3745  0.3512

  free energy =  -0.143828919809E+04  energy without entropy=  -0.143826630048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    631(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3423: real time    2.3426
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4089: real time    2.4384

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6075624E-04  (-0.8929322E-04)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5073302 magnetization 

  free energy =  -0.143828925885E+04  energy without entropy=  -0.143826638851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5614: real time    0.5618
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.17299-16942.53859-17233.55812  -166.77276  -270.30374  -200.95393
  Hartree  2500.97425  2750.10183  2506.02743  -147.25002  -235.92227  -147.01230
  E(xc)   -3985.78619 -3988.87495 -3985.83532    -0.06113     0.32422     0.65943
  Local    2490.34962  1890.93736  2425.07657   318.84555   508.55975   340.86691
  n-local -2666.24371 -2666.24371 -2666.24371     0.00000     0.00000     0.00000
  augment  1409.33939  1409.33939  1409.33939     0.00000     0.00000     0.00000
  Kinetic 10487.24750 10485.34175 10482.80781    -4.48632     0.84834     0.70802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.92360   -37.56840   -38.01743     0.27531     3.50629    -5.73188
  in kB     -29.07042   -26.68702   -27.00599     0.19557     2.49072    -4.07169
  external pressure =      -27.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.91 kB
  Total+kin.    -9.451      -7.700      -9.587       1.379       3.389      -5.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.28925885 eV

  energy  without entropy=    -1438.26638851  energy(sigma->0) =    -1438.28163540
 
 d Force = 0.4681516E-02[-0.123E+00, 0.133E+00]  d Energy = 0.4275105E-02 0.406E-03
 d Force = 0.3653144E+01[ 0.168E+01, 0.562E+01]  d Ewald  = 0.3651521E+01 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.289259  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.890571 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5254: real time    0.6856
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36840.09 KBytes
  max/ min on nodes  :       4625.58       4579.88

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.6285: real time   16.0687


--------------------------------------- Iteration    632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0845
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7679: real time    3.7683
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8986: real time    3.9456

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2552126E-01  (-0.6978633E-02)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5127093 magnetization 

  free energy =  -0.143826367683E+04  energy without entropy=  -0.143824026301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0683
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6019: real time    3.6023
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7420: real time    3.7669

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1001354E-01  (-0.1081406E-01)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5077838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.1832  2.1832  2.0809  2.0809  1.3831  1.3282  1.2100  1.2100  1.1919  1.1919
  0.8137  0.8137  0.8511  0.5813  0.5813  0.6097  0.6097  0.5835  0.5835  0.6050
  0.2085  0.2443  0.4377  0.4377  0.3400  0.3400  0.3910  0.3910  0.3619  0.3619
  0.3367  0.4291  0.4291  0.3983  0.3983

  free energy =  -0.143827369037E+04  energy without entropy=  -0.143825022314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0660
    SETDIJ:  cpu time    0.0244: real time    0.0253
     EDDAV:  cpu time    3.3926: real time    3.3930
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0069: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5322: real time    3.5567

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5290812E-03  (-0.6653489E-03)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5095794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2262  2.2262  2.0686  2.0686  1.3779  1.3779  1.3620  1.1734  1.1734  1.1547
  0.9236  0.9236  0.8378  0.6847  0.6847  0.6678  0.5242  0.5242  0.1733  0.5927
  0.5717  0.4454  0.4454  0.2440  0.4319  0.4319  0.3735  0.3735  0.3764  0.3764
  0.3391  0.3391  0.4184  0.4184  0.3368  0.3756

  free energy =  -0.143827421945E+04  energy without entropy=  -0.143825075784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    632(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0746
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2958: real time    2.2961
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3590: real time    2.3968

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4161365E-04  (-0.8283729E-04)
 number of electron     895.9999511 magnetization 
 augmentation part      199.5095794 magnetization 

  free energy =  -0.143827426107E+04  energy without entropy=  -0.143825087784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0644: real time    0.0648
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.75626-16925.50391-17248.78414  -165.70233  -271.50063  -192.48860
  Hartree  2497.77696  2760.51511  2494.97733  -147.20440  -234.05151  -140.49327
  E(xc)   -3985.88249 -3989.19024 -3985.94460     0.13191     0.36622     0.77435
  Local    2499.19595  1863.90066  2450.94137   317.62415   507.58914   326.32035
  n-local -2666.25167 -2666.25167 -2666.25167     0.00000     0.00000     0.00000
  augment  1409.36591  1409.36591  1409.36591     0.00000     0.00000     0.00000
  Kinetic 10487.14384 10485.54238 10484.01045    -4.28003     0.61589     0.77939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.03925   -37.25324   -37.31684     0.56931     3.01912    -5.10778
  in kB     -29.15257   -26.46314   -26.50832     0.40441     2.14466    -3.62835
  external pressure =      -27.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.70 kB
  Total+kin.    -9.669      -7.332      -9.110       1.700       3.182      -4.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.27426107 eV

  energy  without entropy=    -1438.25087784  energy(sigma->0) =    -1438.26646666
 
 d Force =-0.1435723E-01[-0.142E+00, 0.114E+00]  d Energy =-0.1499778E-01 0.641E-03
 d Force = 0.3776262E+01[ 0.179E+01, 0.576E+01]  d Ewald  = 0.3774912E+01 0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.274261  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.875574 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5275: real time    0.6813
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4627.55       4581.70

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4656: real time   15.8551


--------------------------------------- Iteration    633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0640
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7709: real time    3.7714
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    3.9289

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4729012E-01  (-0.5751760E-02)
 number of electron     895.9999514 magnetization 
 augmentation part      199.5160194 magnetization 

  free energy =  -0.143822692933E+04  energy without entropy=  -0.143820215354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0661
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6223: real time    3.6228
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.7861

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8414381E-02  (-0.9202744E-02)
 number of electron     895.9999514 magnetization 
 augmentation part      199.5139322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.2596  2.2596  2.1894  1.9767  1.3948  1.3948  1.2668  1.2381  1.1735  1.1735
  0.9932  0.9932  0.9296  0.7022  0.7022  0.5410  0.5410  0.6945  0.1593  0.5112
  0.5112  0.5679  0.5679  0.4769  0.4769  0.2692  0.2692  0.3543  0.3543  0.4256
  0.4256  0.3695  0.3695  0.3618  0.3618  0.4121  0.4121  0.3801

  free energy =  -0.143823534372E+04  energy without entropy=  -0.143821061859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0619
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3472: real time    3.3476
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4870: real time    3.5063

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4003334E-03  (-0.5485811E-03)
 number of electron     895.9999514 magnetization 
 augmentation part      199.5145162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2292  2.2292  2.1975  1.9930  1.4733  1.3227  1.3227  1.2304  1.1724  1.1724
  1.0637  1.0637  0.9281  0.7166  0.7166  0.7933  0.5352  0.5352  0.1734  0.5187
  0.5187  0.5614  0.5614  0.5005  0.5005  0.2611  0.3573  0.3573  0.2905  0.3748
  0.3748  0.4018  0.4018  0.4416  0.4416  0.3336  0.4197  0.3829  0.3829

  free energy =  -0.143823574405E+04  energy without entropy=  -0.143821108339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    633(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2021: real time    2.2023
       DOS:  cpu time    0.0020: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    2.2743: real time    2.2960

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4380033E-04  (-0.6548149E-04)
 number of electron     895.9999514 magnetization 
 augmentation part      199.5145162 magnetization 

  free energy =  -0.143823578785E+04  energy without entropy=  -0.143821105354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5518: real time    0.5521
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0019
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.15694-16910.01017-17262.67318  -164.34161  -273.07352  -183.80630
  Hartree  2494.28923  2769.96208  2484.80673  -146.73844  -232.53059  -134.06638
  E(xc)   -3985.99692 -3989.52321 -3986.08953     0.33789     0.40052     0.88311
  Local    2508.23857  1839.36962  2474.65066   315.59485   507.38147   311.67843
  n-local -2666.26310 -2666.26310 -2666.26310     0.00000     0.00000     0.00000
  augment  1409.40746  1409.40746  1409.40746     0.00000     0.00000     0.00000
  Kinetic 10487.04072 10485.82770 10485.33549    -3.98005     0.41460     0.91974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.07245   -36.86109   -36.45694     0.87264     2.59249    -4.39140
  in kB     -29.17615   -26.18457   -25.89749     0.61989     1.84160    -3.11947
  external pressure =      -27.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.42 kB
  Total+kin.    -9.833      -6.918      -8.509       2.049       3.021      -4.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23578785 eV

  energy  without entropy=    -1438.21105354  energy(sigma->0) =    -1438.22754308
 
 d Force =-0.3766309E-01[-0.166E+00, 0.911E-01]  d Energy =-0.3847322E-01 0.810E-03
 d Force = 0.3796757E+01[ 0.180E+01, 0.580E+01]  d Ewald  = 0.3795702E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1138


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.235788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.837100 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5295: real time    0.6244
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36836.16 KBytes
  max/ min on nodes  :       4627.83       4583.67

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3593: real time   15.6431


--------------------------------------- Iteration    634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0613
    SETDIJ:  cpu time    0.0238: real time    0.0239
     EDDAV:  cpu time    3.8376: real time    3.8381
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9653: real time    3.9893

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.7489377E-01  (-0.6289070E-02)
 number of electron     895.9999609 magnetization 
 augmentation part      199.5242775 magnetization 

  free energy =  -0.143816085028E+04  energy without entropy=  -0.143813434398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6290: real time    3.6295
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7597: real time    3.7939

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8803642E-02  (-0.9499483E-02)
 number of electron     895.9999609 magnetization 
 augmentation part      199.5185494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.3031  2.3031  2.0234  1.6413  1.6413  1.2643  1.2643  1.2748  1.2267  1.2267
  0.5572  0.5572  0.7393  0.7393  0.7641  0.7101  0.7101  0.2276  0.2276  0.5419
  0.5419  0.4921  0.4921  0.5178  0.4372  0.4372  0.4002  0.4002  0.3028  0.3028
  0.3201  0.3201  0.4190  0.4190  0.3889  0.3684

  free energy =  -0.143816965392E+04  energy without entropy=  -0.143814292554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0705
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4298: real time    3.4302
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5607: real time    3.5972

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4116937E-03  (-0.5903317E-03)
 number of electron     895.9999610 magnetization 
 augmentation part      199.5206079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.2943  2.2943  2.0347  1.6181  1.6181  1.2653  1.2653  1.2759  1.1989  1.1989
  0.5876  0.5876  0.7512  0.7512  0.7857  0.7857  0.6566  0.6566  0.3168  0.3168
  0.1838  0.4928  0.4928  0.4426  0.4426  0.4181  0.4181  0.5110  0.4758  0.4758
  0.2791  0.3244  0.3244  0.3698  0.3698  0.3698  0.3906

  free energy =  -0.143817006561E+04  energy without entropy=  -0.143814358423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    634(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0706
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    2.2849: real time    2.2852
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3610: real time    2.3850

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4491085E-04  (-0.7241903E-04)
 number of electron     895.9999610 magnetization 
 augmentation part      199.5206079 magnetization 

  free energy =  -0.143817011052E+04  energy without entropy=  -0.143814361980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.25985-16896.23573-17275.04976  -162.72961  -274.98266  -174.89533
  Hartree  2490.98221  2778.21213  2475.65272  -145.82885  -231.49391  -127.47664
  E(xc)   -3986.13351 -3989.86881 -3986.27425     0.55187     0.42677     0.98142
  Local    2516.86460  1817.80159  2495.88819   312.76424   508.05003   296.62330
  n-local -2666.27267 -2666.27267 -2666.27267     0.00000     0.00000     0.00000
  augment  1409.46859  1409.46859  1409.46859     0.00000     0.00000     0.00000
  Kinetic 10486.99394 10486.20754 10486.80553    -3.59895     0.24427     1.13408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.98816   -36.31884   -35.41313     1.15870     2.24451    -3.63317
  in kB     -29.11628   -25.79938   -25.15601     0.82309     1.59440    -2.58085
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -8.03 kB
  Total+kin.    -9.916      -6.409      -7.768       2.405       2.915      -4.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17011052 eV

  energy  without entropy=    -1438.14361980  energy(sigma->0) =    -1438.16128028
 
 d Force =-0.6513959E-01[-0.194E+00, 0.638E-01]  d Energy =-0.6567733E-01 0.538E-03
 d Force = 0.3705431E+01[ 0.169E+01, 0.572E+01]  d Ewald  = 0.3704653E+01 0.777E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.170111  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.771423 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5355: real time    0.6571
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4626.56       4585.08

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.5823: real time   15.9216


--------------------------------------- Iteration    635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7500: real time    3.7505
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8803: real time    3.9070

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1050664E+00  (-0.5367912E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5308983 magnetization 

  free energy =  -0.143806499921E+04  energy without entropy=  -0.143803652745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0765
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5950: real time    3.5956
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7497: real time    3.7685

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8458294E-02  (-0.9228648E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5281508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.3070  2.3070  2.0378  1.6080  1.5866  1.2914  1.2914  1.3162  1.1844  1.1844
  0.8531  0.8531  0.6317  0.6317  0.7706  0.7706  0.7848  0.7848  0.2703  0.2703
  0.5528  0.5528  0.5094  0.5094  0.5115  0.5115  0.2763  0.2763  0.4374  0.4374
  0.3675  0.3675  0.3215  0.3215  0.4254  0.4254  0.3758  0.3758  0.3752

  free energy =  -0.143807345751E+04  energy without entropy=  -0.143804512078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3384: real time    3.3388
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4787: real time    3.5040

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4522285E-03  (-0.5570881E-03)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5283830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.2509  2.2509  1.8135  1.6096  1.3130  1.3130  1.3333  1.2232  1.0677  1.0677
  1.0195  0.7601  0.7601  0.6404  0.6404  0.6442  0.6442  0.2732  0.2732  0.2601
  0.2601  0.5627  0.4833  0.4833  0.4717  0.4717  0.4488  0.4488  0.3862  0.3862
  0.3553  0.3553  0.3760  0.3760  0.4034

  free energy =  -0.143807390973E+04  energy without entropy=  -0.143804543211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    635(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2053: real time    2.2055
       DOS:  cpu time    0.0020: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.2756: real time    2.2962

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4881690E-04  (-0.6896598E-04)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5283830 magnetization 

  free energy =  -0.143807395855E+04  energy without entropy=  -0.143804556215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.95600-16884.32000-17285.76525  -160.88627  -277.20518  -165.74536
  Hartree  2487.51430  2785.27103  2467.79439  -144.60034  -230.73435  -121.00205
  E(xc)   -3986.29632 -3990.22887 -3986.49152     0.77251     0.44693     1.07061
  Local    2525.31192  1799.29395  2514.26660   309.31687   509.33021   281.42902
  n-local -2666.34133 -2666.34133 -2666.34133     0.00000     0.00000     0.00000
  augment  1409.54830  1409.54830  1409.54830     0.00000     0.00000     0.00000
  Kinetic 10487.07218 10486.73014 10488.38965    -3.16433     0.09876     1.42091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.77842   -35.67825   -34.23065     1.43845     1.93637    -2.82687
  in kB     -28.96729   -25.34434   -24.31602     1.02181     1.37552    -2.00809
  external pressure =      -26.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.56 kB
  Total+kin.    -9.910      -5.841      -6.919       2.774       2.834      -3.684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07395855 eV

  energy  without entropy=    -1438.04556215  energy(sigma->0) =    -1438.06449308
 
 d Force =-0.9604017E-01[-0.225E+00, 0.332E-01]  d Energy =-0.9615197E-01 0.112E-03
 d Force = 0.3496479E+01[ 0.146E+01, 0.553E+01]  d Ewald  = 0.3495952E+01 0.528E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.073959  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.675271 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5341: real time    0.6378
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4620.66       4583.67

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3474: real time   15.6602


--------------------------------------- Iteration    636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1027
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7269: real time    3.7279
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8561: real time    3.9226

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1387578E+00  (-0.4733508E-02)
 number of electron     896.0000047 magnetization 
 augmentation part      199.5403604 magnetization 

  free energy =  -0.143793515191E+04  energy without entropy=  -0.143790493867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0692
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6032: real time    3.6036
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7492: real time    3.7687

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8448789E-02  (-0.9167424E-02)
 number of electron     896.0000047 magnetization 
 augmentation part      199.5365609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2377  2.2377  1.8535  1.5863  1.3561  1.3561  1.4393  1.4393  1.1449  1.1449
  1.1410  0.8014  0.8014  0.6722  0.6722  0.6001  0.6001  0.6266  0.2818  0.2818
  0.5262  0.5262  0.2615  0.2615  0.5214  0.4690  0.4690  0.3141  0.4307  0.4307
  0.3886  0.3886  0.3947  0.3947  0.4005  0.3830  0.3830

  free energy =  -0.143794360070E+04  energy without entropy=  -0.143791373101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0844
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.4006: real time    3.4010
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5379: real time    3.5819

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3913674E-03  (-0.5708110E-03)
 number of electron     896.0000047 magnetization 
 augmentation part      199.5362886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2610  2.2610  1.7890  1.5961  1.4657  1.4657  1.3624  1.3624  1.1649  1.1364
  1.1364  0.7485  0.7485  0.8211  0.8211  0.6306  0.6306  0.6264  0.5179  0.5179
  0.5156  0.5156  0.2523  0.2523  0.3130  0.3130  0.3716  0.3716  0.4528  0.4528
  0.4181  0.4181  0.3802  0.3802  0.4058  0.3917  0.3494  0.3616

  free energy =  -0.143794399207E+04  energy without entropy=  -0.143791382762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    636(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0937
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2600: real time    2.2630
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3265: real time    2.3844

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3105856E-04  (-0.7133608E-04)
 number of electron     896.0000047 magnetization 
 augmentation part      199.5362886 magnetization 

  free energy =  -0.143794402312E+04  energy without entropy=  -0.143791389655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0399: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.14575-16874.36159-17294.70389  -158.81660  -279.73460  -156.35033
  Hartree  2484.48787  2791.25728  2461.02603  -143.11603  -230.46350  -114.29528
  E(xc)   -3986.50045 -3990.61659 -3986.76930     0.99301     0.45886     1.14903
  Local    2532.88930  1783.87646  2529.85768   305.33556   511.44594   265.67192
  n-local -2666.42492 -2666.42492 -2666.42492     0.00000     0.00000     0.00000
  augment  1409.61117  1409.61117  1409.61117     0.00000     0.00000     0.00000
  Kinetic 10487.23541 10487.33800 10490.08780    -2.68239    -0.03018     1.79029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.47885   -34.95167   -32.94691     1.71355     1.67652    -2.03436
  in kB     -28.75448   -24.82820   -23.40411     1.21723     1.19093    -1.44513
  external pressure =      -25.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.02 kB
  Total+kin.    -9.835      -5.225      -5.992       3.155       2.782      -3.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94402312 eV

  energy  without entropy=    -1437.91389655  energy(sigma->0) =    -1437.93398093
 
 d Force =-0.1298730E+00[-0.259E+00,-0.526E-03]  d Energy =-0.1299354E+00 0.624E-04
 d Force = 0.3169810E+01[ 0.111E+01, 0.523E+01]  d Ewald  = 0.3169539E+01 0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.944023  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.545336 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5304: real time    0.6449
    FEWALD:  cpu time    0.0082: real time    0.0085

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4618.83       4586.91

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4114: real time   15.8288


--------------------------------------- Iteration    637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0895
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8008: real time    3.8011
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9254: real time    3.9801

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1761837E+00  (-0.6036252E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5479614 magnetization 

  free energy =  -0.143776780833E+04  energy without entropy=  -0.143773698501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0775
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6844: real time    3.6848
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8271: real time    3.8565

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8957102E-02  (-0.9726376E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5457920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2983  2.0262  1.8458  1.8458  1.6574  1.3821  1.3821  1.2774  0.9865  0.9099
  0.7315  0.7315  0.6862  0.6862  0.7407  0.7407  0.6949  0.5440  0.5440  0.5163
  0.4225  0.4225  0.2551  0.2872  0.2872  0.3348  0.3348  0.4366  0.4366  0.4244
  0.4244  0.3839  0.3839  0.3845  0.3428

  free energy =  -0.143777676543E+04  energy without entropy=  -0.143774566378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4185: real time    3.4189
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5474: real time    3.5798

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4698005E-03  (-0.5870577E-03)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5462320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.2985  2.0161  1.8570  1.8570  1.6692  1.4335  1.4335  1.3430  0.9934  0.9610
  0.9610  0.7338  0.7338  0.6865  0.6865  0.7261  0.7261  0.6037  0.4887  0.4887
  0.2349  0.4147  0.4147  0.4906  0.2734  0.3337  0.3337  0.4344  0.4344  0.4299
  0.4299  0.3060  0.3850  0.3850  0.3820  0.3399

  free energy =  -0.143777723523E+04  energy without entropy=  -0.143774630227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    637(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0863
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2881: real time    2.2886
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3641: real time    2.4032

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5024369E-04  (-0.7877185E-04)
 number of electron     896.0000301 magnetization 
 augmentation part      199.5462320 magnetization 

  free energy =  -0.143777728547E+04  energy without entropy=  -0.143774623912E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5686: real time    0.5689
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0637: real time    0.0665
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.73770-16866.41978-17301.78401  -156.51202  -282.58148  -146.71017
  Hartree  2481.75424  2796.33383  2454.85810  -141.07903  -230.66455  -107.35098
  E(xc)   -3986.75338 -3991.04054 -3987.11507     1.20666     0.46408     1.21564
  Local    2539.61921  1771.39739  2543.11030   300.45499   514.37841   249.32726
  n-local -2666.55760 -2666.55760 -2666.55760     0.00000     0.00000     0.00000
  augment  1409.64712  1409.64712  1409.64712     0.00000     0.00000     0.00000
  Kinetic 10487.52488 10488.07416 10491.90266    -2.14837    -0.16001     2.25028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.13471   -34.19691   -31.56997     1.92223     1.43644    -1.26798
  in kB     -28.51002   -24.29205   -22.42599     1.36547     1.02039    -0.90072
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.44 kB
  Total+kin.    -9.722      -4.603      -4.994       3.499       2.736      -2.940


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.77728547 eV

  energy  without entropy=    -1437.74623912  energy(sigma->0) =    -1437.76693669
 
 d Force =-0.1665189E+00[-0.296E+00,-0.367E-01]  d Energy =-0.1667377E+00 0.219E-03
 d Force = 0.2730057E+01[ 0.653E+00, 0.481E+01]  d Ewald  = 0.2729994E+01 0.628E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.777285  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.378598 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5302: real time    0.6457
    FEWALD:  cpu time    0.0089: real time    0.0093

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4620.23       4589.16

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.6115: real time   15.9940


--------------------------------------- Iteration    638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7915: real time    3.7919
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9172: real time    3.9474

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2167311E+00  (-0.7676576E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.5595280 magnetization 

  free energy =  -0.143756050418E+04  energy without entropy=  -0.143752988952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0708
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6031: real time    3.6035
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7411: real time    3.7690

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1012943E-01  (-0.1101476E-01)
 number of electron     896.0000378 magnetization 
 augmentation part      199.5572447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.3103  2.0180  1.8832  1.8832  1.6430  1.5679  1.5679  1.2805  0.8459  0.8459
  0.9818  0.9818  0.9768  0.7270  0.7270  0.7060  0.7060  0.6319  0.6319  0.5400
  0.5400  0.4145  0.4145  0.2659  0.2659  0.3043  0.3769  0.3769  0.4323  0.4323
  0.4432  0.4432  0.3794  0.3794  0.3362  0.3846  0.3954  0.3954

  free energy =  -0.143757063360E+04  energy without entropy=  -0.143754035920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0739
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4453: real time    3.4456
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5862: real time    3.6158

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5240326E-03  (-0.7023382E-03)
 number of electron     896.0000378 magnetization 
 augmentation part      199.5578290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.2652  2.0588  1.9266  1.9266  1.6360  1.5656  1.5656  1.2927  0.9698  0.9698
  0.9814  0.9814  0.9734  0.7103  0.7103  0.6629  0.6629  0.6686  0.5951  0.5951
  0.5698  0.4301  0.4301  0.4744  0.4744  0.2634  0.2634  0.3963  0.3963  0.3038
  0.3430  0.3430  0.4327  0.4327  0.3368  0.3973  0.3973  0.3905  0.3905

  free energy =  -0.143757115763E+04  energy without entropy=  -0.143754091404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    638(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0781
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3751: real time    2.3754
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4372: real time    2.4905

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3613621E-04  (-0.8840431E-04)
 number of electron     896.0000378 magnetization 
 augmentation part      199.5578290 magnetization 

  free energy =  -0.143757119377E+04  energy without entropy=  -0.143754100753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5611: real time    0.5615
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.65036-16860.51472-17306.96216  -153.95547  -285.76875  -136.83143
  Hartree  2479.42814  2800.22415  2450.36807  -138.70253  -231.20883  -100.50926
  E(xc)   -3987.03456 -3991.47150 -3987.49609     1.40886     0.46035     1.27157
  Local    2545.41292  1762.29287  2552.93014   294.93295   518.00809   232.75513
  n-local -2666.75380 -2666.75380 -2666.75380     0.00000     0.00000     0.00000
  augment  1409.70492  1409.70492  1409.70492     0.00000     0.00000     0.00000
  Kinetic 10487.96869 10488.95535 10493.84594    -1.57926    -0.27264     2.78292
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.55553   -33.19423   -29.99446     2.10455     1.21822    -0.53107
  in kB     -28.09859   -23.57979   -21.30681     1.49498     0.86537    -0.37725
  external pressure =      -24.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.70 kB
  Total+kin.    -9.434      -3.819      -3.850       3.832       2.695      -2.595


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.57119377 eV

  energy  without entropy=    -1437.54100753  energy(sigma->0) =    -1437.56113169
 
 d Force =-0.2056505E+00[-0.336E+00,-0.755E-01]  d Energy =-0.2060917E+00 0.441E-03
 d Force = 0.2185445E+01[ 0.910E-01, 0.428E+01]  d Ewald  = 0.2185555E+01-0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.571194  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.172506 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5320: real time    0.6564
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4622.77       4588.17

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6387: real time   15.9684


--------------------------------------- Iteration    639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0682
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7633: real time    3.7637
       DOS:  cpu time    0.0020: real time    0.0039
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8894: real time    3.9243

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2570786E+00  (-0.7171293E-02)
 number of electron     896.0000249 magnetization 
 augmentation part      199.5753337 magnetization 

  free energy =  -0.143731407903E+04  energy without entropy=  -0.143728755657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0747
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6200: real time    3.6203
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7450: real time    3.7867

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9158223E-02  (-0.9968902E-02)
 number of electron     896.0000249 magnetization 
 augmentation part      199.5739709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.2990  1.9788  1.9788  1.6452  1.6452  1.6170  1.1223  1.1223  1.0426  1.0426
  1.0706  0.9962  0.7208  0.7208  0.6797  0.6797  0.7081  0.5976  0.5976  0.4469
  0.4469  0.2885  0.2885  0.4029  0.4029  0.4831  0.4831  0.3094  0.4149  0.4149
  0.3538  0.3538  0.3988  0.3988  0.3967  0.3967

  free energy =  -0.143732323725E+04  energy without entropy=  -0.143729631735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0745
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4504: real time    3.4507
       DOS:  cpu time    0.0022: real time    0.0040
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5795: real time    3.6216

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4122635E-03  (-0.6408271E-03)
 number of electron     896.0000249 magnetization 
 augmentation part      199.5727975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.3106  1.9582  1.9582  1.7072  1.7072  1.6134  1.1166  1.1166  1.0237  1.0237
  1.0089  1.0089  0.8486  0.8486  0.6938  0.6938  0.6601  0.6448  0.4518  0.4518
  0.5274  0.5274  0.5300  0.2860  0.2860  0.3930  0.3930  0.4296  0.4296  0.3201
  0.3982  0.3982  0.3958  0.3958  0.3766  0.3730  0.3730

  free energy =  -0.143732364952E+04  energy without entropy=  -0.143729650985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    639(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0754
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3033: real time    2.3035
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3659: real time    2.4069

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4007793E-04  (-0.7781947E-04)
 number of electron     896.0000249 magnetization 
 augmentation part      199.5727975 magnetization 

  free energy =  -0.143732368959E+04  energy without entropy=  -0.143729657443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.81419-16856.63158-17310.23264  -151.12480  -289.33199  -126.72930
  Hartree  2477.53695  2802.69372  2447.24784  -136.27456  -232.40888   -93.30942
  E(xc)   -3987.34254 -3991.90678 -3987.91463     1.59948     0.44159     1.32588
  Local    2550.13769  1756.79627  2559.60717   289.14028   522.65468   215.56267
  n-local -2667.00088 -2667.00088 -2667.00088     0.00000     0.00000     0.00000
  augment  1409.78054  1409.78054  1409.78054     0.00000     0.00000     0.00000
  Kinetic 10488.58445 10490.00203 10495.92282    -1.01923    -0.36793     3.37688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.74945   -31.89816   -28.22125     2.32117     0.98747     0.22672
  in kB     -27.52599   -22.65912   -20.04720     1.64886     0.70146     0.16105
  external pressure =      -23.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -4.79 kB
  Total+kin.    -8.972      -2.842      -2.564       4.189       2.632      -2.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.32368959 eV

  energy  without entropy=    -1437.29657443  energy(sigma->0) =    -1437.31465121
 
 d Force =-0.2469974E+00[-0.378E+00,-0.116E+00]  d Energy =-0.2475042E+00 0.507E-03
 d Force = 0.1551138E+01[-0.557E+00, 0.366E+01]  d Ewald  = 0.1551373E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.323690  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.925002 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5247: real time    0.5927
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4627.69       4590.70

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5272: real time   15.8721


--------------------------------------- Iteration    640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0789
    SETDIJ:  cpu time    0.0249: real time    0.0256
     EDDAV:  cpu time    3.7542: real time    3.7546
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8789: real time    3.9231

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2986872E+00  (-0.5633823E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.5911029 magnetization 

  free energy =  -0.143702496230E+04  energy without entropy=  -0.143700283041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0701
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6406: real time    3.6410
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0601
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7693: real time    3.8064

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8318185E-02  (-0.9131544E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.5892461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.3026  1.9459  1.9459  1.7686  1.7686  1.5971  1.4696  1.1509  1.1509  1.1194
  0.9008  0.9008  0.8354  0.8354  0.6474  0.6474  0.7802  0.6740  0.6740  0.6791
  0.4572  0.4572  0.4234  0.4234  0.5330  0.4824  0.4824  0.2845  0.2845  0.2822
  0.4110  0.4110  0.4777  0.3800  0.3800  0.3859  0.3859  0.3711  0.3711

  free energy =  -0.143703328049E+04  energy without entropy=  -0.143701127432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0813
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3903: real time    3.3907
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5205: real time    3.5665

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4076481E-03  (-0.5757909E-03)
 number of electron     896.0000074 magnetization 
 augmentation part      199.5880743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1309  1.9320  1.9320  1.9548  1.5330  1.5330  1.2957  1.0501  1.0501  0.8795
  0.8795  0.8711  0.8711  0.8044  0.8044  0.6957  0.6957  0.4259  0.4259  0.5527
  0.4863  0.4863  0.4419  0.4419  0.3025  0.3025  0.2974  0.2974  0.4443  0.4443
  0.3876  0.3876  0.3641  0.3641  0.4019

  free energy =  -0.143703368813E+04  energy without entropy=  -0.143701167219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    640(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0647
    SETDIJ:  cpu time    0.0255: real time    0.0264
     EDDAV:  cpu time    2.3694: real time    2.3700
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4452: real time    2.4636

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3219910E-04  (-0.8212455E-04)
 number of electron     896.0000074 magnetization 
 augmentation part      199.5880743 magnetization 

  free energy =  -0.143703372033E+04  energy without entropy=  -0.143701187381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.16944-16854.73191-17311.62695  -148.00252  -293.31461  -116.42859
  Hartree  2476.01923  2804.01351  2445.55771  -133.57929  -234.08431   -86.36028
  E(xc)   -3987.69705 -3992.36933 -3988.39023     1.76895     0.40798     1.37683
  Local    2553.79509  1754.53872  2563.08516   282.77835   528.17819   198.36401
  n-local -2667.21473 -2667.21473 -2667.21473     0.00000     0.00000     0.00000
  augment  1409.83672  1409.83672  1409.83672     0.00000     0.00000     0.00000
  Kinetic 10489.31606 10491.13460 10498.02315    -0.47089    -0.44259     4.02675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.74561   -30.42390   -26.36065     2.49460     0.74466     0.97872
  in kB     -26.81291   -21.61187   -18.72550     1.77206     0.52898     0.69524
  external pressure =      -22.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -3.78 kB
  Total+kin.    -8.358      -1.754      -1.215       4.510       2.549      -1.838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.03372033 eV

  energy  without entropy=    -1437.01187381  energy(sigma->0) =    -1437.02643816
 
 d Force =-0.2899057E+00[-0.421E+00,-0.158E+00]  d Energy =-0.2899693E+00 0.635E-04
 d Force = 0.8497963E+00[-0.127E+01, 0.297E+01]  d Ewald  = 0.8501289E+00-0.333E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.033720  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.635033 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5341: real time    0.6176
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4628.39       4590.42

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5684: real time   15.8853


--------------------------------------- Iteration    641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0720
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7688: real time    3.7692
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8996: real time    3.9297

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3412613E+00  (-0.5590069E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6073364 magnetization 

  free energy =  -0.143669242684E+04  energy without entropy=  -0.143667724801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0873
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6568: real time    3.6572
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7856: real time    3.8379

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8057559E-02  (-0.8794723E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6029644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.1861  1.9386  1.9386  1.8909  1.6521  1.5045  1.5045  0.9189  0.9189  1.0369
  1.0369  0.9396  0.9396  0.8656  0.8656  0.7092  0.7092  0.5937  0.5937  0.4407
  0.4407  0.5151  0.5151  0.4109  0.4109  0.2840  0.2840  0.2906  0.4585  0.4585
  0.3874  0.3874  0.3442  0.3442  0.4327  0.4006  0.3744

  free energy =  -0.143670048440E+04  energy without entropy=  -0.143668479220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0869
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4733: real time    3.4737
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.6126: real time    3.6609

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3292227E-03  (-0.5750289E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6045406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.2184  1.9507  1.9507  1.8918  1.6364  1.4940  1.4940  1.1761  0.9667  0.9667
  1.0362  1.0362  0.8365  0.8365  0.8712  0.6330  0.6330  0.7055  0.7055  0.4569
  0.4569  0.5120  0.5120  0.3703  0.3703  0.2848  0.2848  0.2901  0.4537  0.4537
  0.3812  0.3812  0.3575  0.3575  0.4110  0.4110  0.4335  0.3945

  free energy =  -0.143670081363E+04  energy without entropy=  -0.143668564569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    641(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0755
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2918: real time    2.2921
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3562: real time    2.3901

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2875234E-04  (-0.7511541E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6045406 magnetization 

  free energy =  -0.143670084238E+04  energy without entropy=  -0.143668560724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0636: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.67080-16854.75208-17311.21151  -144.57670  -297.76556  -105.96608
  Hartree  2475.23483  2803.93587  2444.77793  -130.67610  -236.38522   -79.05937
  E(xc)   -3988.10258 -3992.85653 -3988.92075     1.91693     0.35817     1.42475
  Local    2555.87529  1755.67912  2563.89989   275.96957   534.77695   180.51136
  n-local -2667.42697 -2667.42697 -2667.42697     0.00000     0.00000     0.00000
  augment  1409.85986  1409.85986  1409.85986     0.00000     0.00000     0.00000
  Kinetic 10490.22618 10492.36814 10500.21682     0.03470    -0.49906     4.73101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.63566   -28.82407   -24.43621     2.66839     0.48527     1.64167
  in kB     -26.02444   -20.47542   -17.35846     1.89552     0.34472     1.16617
  external pressure =      -21.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.69 kB
  Total+kin.    -7.653      -0.593       0.180       4.819       2.439      -1.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70084238 eV

  energy  without entropy=    -1436.68560724  energy(sigma->0) =    -1436.69576400
 
 d Force =-0.3330471E+00[-0.465E+00,-0.201E+00]  d Energy =-0.3328780E+00-0.169E-03
 d Force = 0.1057086E+00[-0.202E+01, 0.223E+01]  d Ewald  = 0.1061086E+00-0.400E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.700842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.302155 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5372: real time    0.6258
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4627.97       4591.41

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6100: real time   15.9682


--------------------------------------- Iteration    642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1139
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.7682: real time    3.7686
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8939: real time    3.9725

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3847186E+00  (-0.6087537E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6220005 magnetization 

  free energy =  -0.143631609506E+04  energy without entropy=  -0.143630786202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6290: real time    3.6299
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7583: real time    3.7916

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8535723E-02  (-0.9259332E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6214496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2111  1.9709  1.9709  1.9365  1.6356  1.4834  1.3333  1.0332  1.0332  0.9348
  0.9348  0.8316  0.8316  0.6975  0.5414  0.5414  0.6515  0.5996  0.5996  0.4962
  0.4962  0.3911  0.3911  0.4566  0.4566  0.2664  0.2883  0.2883  0.3452  0.3452
  0.4046  0.4046  0.3661  0.3933  0.4183

  free energy =  -0.143632463078E+04  energy without entropy=  -0.143631636930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0774
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4205: real time    3.4208
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0597
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5644: real time    3.5946

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4438090E-03  (-0.5602969E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6232242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2069  1.9708  1.9708  1.9594  1.6775  1.4038  1.2410  1.2410  1.0255  1.0255
  0.8171  0.8171  0.8770  0.8128  0.6584  0.6584  0.5508  0.5508  0.3972  0.3972
  0.5432  0.5432  0.4870  0.4870  0.2814  0.2863  0.2863  0.3376  0.3376  0.4628
  0.4427  0.4427  0.3983  0.3983  0.3711  0.3711

  free energy =  -0.143632507459E+04  energy without entropy=  -0.143631687367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    642(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0748
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.2854: real time    2.2857
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.3844

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4341411E-04  (-0.6888955E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6232242 magnetization 

  free energy =  -0.143632511800E+04  energy without entropy=  -0.143631695590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5571: real time    0.5588
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.28116-16856.61235-17309.08870  -140.84574  -302.73524   -95.38733
  Hartree  2475.00798  2803.09977  2445.37678  -127.59427  -239.31871   -71.80504
  E(xc)   -3988.55062 -3993.35931 -3989.49224     2.04301     0.29206     1.47300
  Local    2556.64781  1759.57405  2561.79415   268.76418   542.50218   162.55838
  n-local -2667.68695 -2667.68695 -2667.68695     0.00000     0.00000     0.00000
  augment  1409.87913  1409.87913  1409.87913     0.00000     0.00000     0.00000
  Kinetic 10491.33755 10493.71249 10502.45127     0.46435    -0.51970     5.46936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.27773   -27.02464   -22.39805     2.83154     0.22058     2.30838
  in kB     -25.05983   -19.19718   -15.91064     2.01140     0.15669     1.63978
  external pressure =      -20.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -1.47 kB
  Total+kin.    -6.755       0.694       1.656       5.101       2.310      -1.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32511800 eV

  energy  without entropy=    -1436.31695590  energy(sigma->0) =    -1436.32239730
 
 d Force =-0.3757455E+00[-0.508E+00,-0.244E+00]  d Energy =-0.3757244E+00-0.211E-04
 d Force =-0.6525843E+00[-0.278E+01, 0.147E+01]  d Ewald  =-0.6521548E+00-0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1518


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.325118  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.926431 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5320: real time    0.6297
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4631.48       4589.58

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5073: real time   15.9379


--------------------------------------- Iteration    643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0672
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7812: real time    3.7816
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9071: real time    3.9411

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4270788E+00  (-0.7590307E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6446457 magnetization 

  free energy =  -0.143589799581E+04  energy without entropy=  -0.143589612602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6184: real time    3.6188
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.7836

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9375768E-02  (-0.1005007E-01)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6422324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.2108  1.9819  1.9819  1.8539  1.8539  1.4656  1.4656  1.2337  0.9870  0.9870
  0.8875  0.8875  0.8462  0.8462  0.7904  0.7904  0.6229  0.6229  0.5362  0.5362
  0.4212  0.4212  0.4707  0.4707  0.4989  0.3415  0.3415  0.2711  0.2999  0.2999
  0.4598  0.4146  0.4146  0.3353  0.3353  0.4014  0.4014  0.3849

  free energy =  -0.143590737158E+04  energy without entropy=  -0.143590561227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0775
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4977: real time    3.4980
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6286: real time    3.6696

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4951482E-03  (-0.5955528E-03)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6428406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2145  1.9839  1.9839  1.8606  1.8606  1.5060  1.5060  1.0993  1.0042  1.0042
  1.0036  1.0036  0.8272  0.8272  0.7649  0.7649  0.6281  0.6281  0.6133  0.6133
  0.4863  0.4863  0.3986  0.3986  0.3555  0.3555  0.4716  0.4716  0.4233  0.4233
  0.3490  0.3490  0.2721  0.2836  0.3162  0.4408  0.3731  0.3731  0.3825

  free energy =  -0.143590786673E+04  energy without entropy=  -0.143590595595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    643(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0725
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2630: real time    2.2633
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3420: real time    2.3633

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4279497E-04  (-0.6858272E-04)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6428406 magnetization 

  free energy =  -0.143590790952E+04  energy without entropy=  -0.143590603890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0020
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.97481-16860.22243-17305.39044  -136.82162  -308.27235   -84.74979
  Hartree  2475.16669  2801.00903  2447.30167  -124.46135  -242.75067   -64.51437
  E(xc)   -3989.03933 -3993.87482 -3990.09754     2.14549     0.20875     1.52056
  Local    2556.20800  1766.58663  2556.89547   261.35226   551.24493   144.39479
  n-local -2667.99585 -2667.99585 -2667.99585     0.00000     0.00000     0.00000
  augment  1409.89655  1409.89655  1409.89655     0.00000     0.00000     0.00000
  Kinetic 10492.69307 10495.16951 10504.72567     0.80821    -0.52760     6.23207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.67717   -25.06286   -20.29596     3.02300    -0.09695     2.88325
  in kB     -23.92285   -17.80361   -14.41740     2.14741    -0.06887     2.04814
  external pressure =      -18.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -0.14 kB
  Total+kin.    -5.669       2.081       3.177       5.377       2.128      -0.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.90790952 eV

  energy  without entropy=    -1435.90603890  energy(sigma->0) =    -1435.90728598
 
 d Force =-0.4172604E+00[-0.550E+00,-0.285E+00]  d Energy =-0.4172085E+00-0.519E-04
 d Force =-0.1395511E+01[-0.351E+01, 0.721E+00]  d Ewald  =-0.1395057E+01-0.454E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.907910  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.509222 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5277: real time    0.5861
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4632.89       4585.36

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5593: real time   15.8381


--------------------------------------- Iteration    644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0772
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7500: real time    3.7503
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8761: real time    3.9178

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4669986E+00  (-0.7611150E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6655980 magnetization 

  free energy =  -0.143544086811E+04  energy without entropy=  -0.143544368387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0648
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6135: real time    3.6138
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7492: real time    3.7703

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1000272E-01  (-0.1064585E-01)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6641232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.0813  2.0813  1.8177  1.8177  1.8124  1.4065  1.2364  1.2364  1.0685  1.0685
  0.7174  0.7174  0.8038  0.8038  0.7094  0.6353  0.6353  0.5880  0.5880  0.5307
  0.5307  0.4418  0.4418  0.2218  0.3656  0.3656  0.2867  0.3217  0.3217  0.3880
  0.3880  0.3675  0.3675  0.4079  0.4079  0.4517

  free energy =  -0.143545087082E+04  energy without entropy=  -0.143545352862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0606
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3960: real time    3.3964
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5332: real time    3.5513

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4918955E-03  (-0.6004371E-03)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6648173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.0835  2.0835  1.8283  1.8283  1.8058  1.4647  1.2362  1.2362  1.0980  1.0980
  0.7775  0.7775  0.8026  0.8026  0.7204  0.6307  0.6307  0.5900  0.5900  0.5127
  0.5127  0.3932  0.3932  0.5524  0.2436  0.3687  0.3687  0.2985  0.2985  0.3558
  0.3558  0.4063  0.4063  0.4348  0.4086  0.4086  0.3574

  free energy =  -0.143545136272E+04  energy without entropy=  -0.143545418515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    644(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0755
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3268: real time    2.3270
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4043: real time    2.4305

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5105853E-04  (-0.7270816E-04)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6648173 magnetization 

  free energy =  -0.143545141378E+04  energy without entropy=  -0.143545410618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0373: real time    0.0374
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.73864-16865.48384-17300.27485  -132.53033  -314.41991   -74.12104
  Hartree  2476.13716  2797.81209  2449.96296  -121.28399  -246.95736   -57.13622
  E(xc)   -3989.56937 -3994.39884 -3990.72571     2.22668     0.11328     1.57305
  Local    2554.07740  1776.46905  2550.00271   253.79623   561.36724   126.09836
  n-local -2668.35386 -2668.35386 -2668.35386     0.00000     0.00000     0.00000
  augment  1409.91626  1409.91626  1409.91626     0.00000     0.00000     0.00000
  Kinetic 10494.29602 10496.74109 10507.01650     1.02264    -0.54253     6.97468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.86650   -22.92953   -18.08747     3.23122    -0.43928     3.38883
  in kB     -22.63663   -16.28818   -12.84858     2.29533    -0.31204     2.40729
  external pressure =      -17.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      1.31 kB
  Total+kin.    -4.416       3.574       4.774       5.633       1.913      -0.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.45141378 eV

  energy  without entropy=    -1435.45410618  energy(sigma->0) =    -1435.45231124
 
 d Force =-0.4564925E+00[-0.590E+00,-0.323E+00]  d Energy =-0.4564957E+00 0.321E-05
 d Force =-0.2090542E+01[-0.419E+01, 0.139E-01]  d Ewald  =-0.2090123E+01-0.419E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1244


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.451414  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.052726 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5245: real time    0.6663
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4631.48       4583.25

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5003: real time   15.8754


--------------------------------------- Iteration    645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1118
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7982: real time    3.7985
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9218: real time    4.0001

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5015434E+00  (-0.5659746E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6885476 magnetization 

  free energy =  -0.143494981932E+04  energy without entropy=  -0.143495500122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0723
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6296: real time    3.6300
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7682: real time    3.7957

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8883851E-02  (-0.9531739E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6888429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.0206  2.0206  1.8570  1.8570  1.8542  1.4918  1.2247  1.2247  1.1286  1.1286
  0.9066  0.9066  0.8865  0.7611  0.7611  0.7408  0.6183  0.6183  0.4465  0.4465
  0.5885  0.5885  0.5415  0.5415  0.2507  0.3628  0.3628  0.2880  0.3258  0.3258
  0.4874  0.4209  0.4209  0.4322  0.4322  0.3788  0.3788  0.3594  0.3954

  free energy =  -0.143495870317E+04  energy without entropy=  -0.143496361638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0623
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3916: real time    3.3920
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5292: real time    3.5484

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4377740E-03  (-0.5533669E-03)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6884794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.1879  1.9405  1.7856  1.7856  1.2797  1.2797  1.2716  1.2716  1.0167  1.0167
  0.8370  0.8370  0.8915  0.7079  0.7079  0.7867  0.5612  0.5612  0.4083  0.4083
  0.5774  0.5310  0.4717  0.4717  0.2612  0.3879  0.3879  0.3142  0.3142  0.3063
  0.3753  0.3753  0.3736  0.3959  0.3959

  free energy =  -0.143495914094E+04  energy without entropy=  -0.143496430429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    645(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3133: real time    2.3136
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3755: real time    2.4021

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3605070E-04  (-0.6931151E-04)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6884794 magnetization 

  free energy =  -0.143495917699E+04  energy without entropy=  -0.143496421115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5563: real time    0.5567
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0395: real time    0.0397
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.57405-16872.29452-17293.92362  -128.01292  -321.21418   -63.57952
  Hartree  2477.51165  2794.19250  2453.76592  -118.07980  -251.84287   -49.84466
  E(xc)   -3990.13495 -3994.92366 -3991.37008     2.28089     0.01134     1.62815
  Local    2550.76830  1788.46902  2540.90880   246.14446   572.82606   107.89394
  n-local -2668.82320 -2668.82320 -2668.82320     0.00000     0.00000     0.00000
  augment  1409.94823  1409.94823  1409.94823     0.00000     0.00000     0.00000
  Kinetic 10496.15386 10498.42122 10509.31845     1.13701    -0.59491     7.68764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.78163   -20.64189   -15.80698     3.46965    -0.81457     3.78555
  in kB     -21.15562   -14.66313   -11.22862     2.46470    -0.57863     2.68910
  external pressure =      -15.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      2.88 kB
  Total+kin.    -2.951       5.162       6.422       5.875       1.660      -0.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95917699 eV

  energy  without entropy=    -1434.96421115  energy(sigma->0) =    -1434.96085505
 
 d Force =-0.4922968E+00[-0.625E+00,-0.359E+00]  d Energy =-0.4922368E+00-0.600E-04
 d Force =-0.2705929E+01[-0.479E+01,-0.619E+00]  d Ewald  =-0.2705516E+01-0.414E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.959177  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.560490 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5269: real time    0.6053
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4628.81       4583.11

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.5312: real time   15.8547


--------------------------------------- Iteration    646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0584
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7752: real time    3.7756
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8998: real time    3.9216

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5309318E+00  (-0.4994408E-02)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7154307 magnetization 

  free energy =  -0.143442820914E+04  energy without entropy=  -0.143443315501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0578: real time    0.0915
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6077: real time    3.6081
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7942

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7761427E-02  (-0.8466663E-02)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7136014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2190  1.9790  1.9104  1.9104  1.3526  1.3526  1.2592  1.2592  1.0098  1.0098
  0.8080  0.8080  0.9511  0.8414  0.7588  0.7588  0.6239  0.6239  0.4123  0.4123
  0.5197  0.5197  0.5167  0.4772  0.4772  0.2606  0.4014  0.4014  0.2970  0.2970
  0.4064  0.4064  0.4323  0.3134  0.3760  0.3760  0.3305

  free energy =  -0.143443597057E+04  energy without entropy=  -0.143444053945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0717
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.4109: real time    3.4113
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5364: real time    3.5745

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3612011E-03  (-0.4980580E-03)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7121063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.1593  2.1593  1.8578  1.8578  1.3939  1.3939  1.2981  1.2981  1.0646  1.0646
  1.0714  0.7472  0.7472  0.8342  0.8342  0.8231  0.6801  0.6801  0.3677  0.3677
  0.4400  0.4400  0.5079  0.5079  0.4983  0.4690  0.4690  0.3981  0.3981  0.4173
  0.4173  0.2737  0.2970  0.2970  0.3171  0.3363  0.3622  0.3622

  free energy =  -0.143443633177E+04  energy without entropy=  -0.143444132169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    646(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0626
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2738: real time    2.2741
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3411: real time    2.3639

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3375918E-04  (-0.5637824E-04)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7121063 magnetization 

  free energy =  -0.143443636553E+04  energy without entropy=  -0.143444106132E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5547: real time    0.5552
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.49507-16880.55066-17286.53372  -123.32660  -328.67985   -53.21399
  Hartree  2479.75392  2789.14406  2458.39504  -115.01062  -257.40762   -42.66438
  E(xc)   -3990.74878 -3995.47207 -3992.04099     2.30872    -0.09811     1.69538
  Local    2545.68239  1803.34196  2530.02092   238.63329   585.65000    89.93935
  n-local -2669.34717 -2669.34717 -2669.34717     0.00000     0.00000     0.00000
  augment  1409.92499  1409.92499  1409.92499     0.00000     0.00000     0.00000
  Kinetic 10498.22239 10500.16795 10511.60046     1.14881    -0.70974     8.33578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.63880   -18.42242   -13.61195     3.75360    -1.24532     4.09213
  in kB     -19.63345   -13.08652    -9.66936     2.66640    -0.88462     2.90688
  external pressure =      -14.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      4.42 kB
  Total+kin.    -1.428       6.685       8.011       6.110       1.352       0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43636553 eV

  energy  without entropy=    -1434.44106132  energy(sigma->0) =    -1434.43793079
 
 d Force =-0.5230629E+00[-0.656E+00,-0.390E+00]  d Energy =-0.5228115E+00-0.251E-03
 d Force =-0.3213057E+01[-0.528E+01,-0.115E+01]  d Ewald  =-0.3212683E+01-0.374E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0067
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.436366  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.037678 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.6594
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4630.22       4585.08

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.4607: real time   15.8378


--------------------------------------- Iteration    647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0651
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7306: real time    3.7310
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8555: real time    3.8848

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5544988E+00  (-0.4147381E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7359030 magnetization 

  free energy =  -0.143388183295E+04  energy without entropy=  -0.143388401894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0798
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5962: real time    3.5966
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7358: real time    3.7699

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6608373E-02  (-0.7309350E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7364555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1444  2.1444  1.8909  1.8909  1.4807  1.1446  1.1446  1.0895  1.0895  1.1166
  0.7326  0.7326  0.7662  0.7662  0.6632  0.6632  0.7090  0.4109  0.4109  0.5044
  0.5044  0.2993  0.2993  0.3658  0.3658  0.5202  0.5202  0.4694  0.4694  0.3088
  0.3615  0.3615  0.4422  0.4085  0.4164

  free energy =  -0.143388844132E+04  energy without entropy=  -0.143389061430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0702
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3380: real time    3.3384
       DOS:  cpu time    0.0019: real time    0.2457
    CHARGE:  cpu time    0.0579: real time    0.0652
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4736: real time    3.7531

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3355761E-03  (-0.4373182E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7367391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1350  2.1350  1.8449  1.8449  1.4719  1.2111  1.2111  1.1567  1.1087  1.1087
  0.8656  0.8656  0.8012  0.8012  0.6357  0.6357  0.4813  0.4813  0.5181  0.5181
  0.5769  0.5769  0.3979  0.3979  0.5067  0.5067  0.3035  0.3035  0.3060  0.3227
  0.3227  0.3581  0.3581  0.4478  0.4478  0.4112

  free energy =  -0.143388877690E+04  energy without entropy=  -0.143389099079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    647(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0741
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1854: real time    2.1857
       DOS:  cpu time    0.0020: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.2523: real time    2.2879

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2475881E-04  (-0.5823877E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7367391 magnetization 

  free energy =  -0.143388880165E+04  energy without entropy=  -0.143389117434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0713: real time    0.0713
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.53187-16890.15114-17278.31338  -118.54165  -336.82796   -43.12157
  Hartree  2482.54704  2783.44435  2463.65518  -112.05692  -263.64801   -35.43404
  E(xc)   -3991.39298 -3996.02087 -3992.71412     2.30668    -0.20502     1.76825
  Local    2539.20733  1820.25952  2517.82238   231.29616   599.88889    72.13583
  n-local -2669.92265 -2669.92265 -2669.92265     0.00000     0.00000     0.00000
  augment  1409.89235  1409.89235  1409.89235     0.00000     0.00000     0.00000
  Kinetic 10500.46135 10502.01259 10513.84582     1.07755    -0.92314     8.91377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.37090   -16.11733   -11.36590     4.08181    -1.71524     4.26225
  in kB     -18.02243   -11.44908    -8.07386     2.89955    -1.21843     3.02772
  external pressure =      -12.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      6.03 kB
  Total+kin.     0.199       8.254       9.640       6.336       1.002       0.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88880165 eV

  energy  without entropy=    -1433.89117434  energy(sigma->0) =    -1433.88959255
 
 d Force =-0.5478049E+00[-0.681E+00,-0.415E+00]  d Energy =-0.5475639E+00-0.241E-03
 d Force =-0.3583219E+01[-0.562E+01,-0.155E+01]  d Ewald  =-0.3582881E+01-0.337E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0070
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.888802  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.490114 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5216: real time    0.6117
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4632.05       4582.41

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.2615: real time   15.8284


--------------------------------------- Iteration    648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0777
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7535: real time    3.7539
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.8776: real time    3.9236

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5728718E+00  (-0.4612090E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7624518 magnetization 

  free energy =  -0.143331590510E+04  energy without entropy=  -0.143331401711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0792
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6265: real time    3.6269
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7553: real time    3.7990

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7477571E-02  (-0.8149810E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7607199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1204  2.1204  1.8324  1.8324  1.5707  1.4191  1.4191  1.1163  1.1163  1.1165
  0.8860  0.8860  0.6941  0.6941  0.8276  0.8276  0.6370  0.6370  0.5564  0.5564
  0.5030  0.5030  0.4215  0.4215  0.2766  0.2923  0.2923  0.4963  0.4076  0.4076
  0.4659  0.4659  0.3653  0.3653  0.4234  0.3683  0.3683  0.3699

  free energy =  -0.143332338268E+04  energy without entropy=  -0.143332160612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0681
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4587: real time    3.4590
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5871: real time    3.6227

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3467268E-03  (-0.5046528E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7615416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.1511  2.1511  1.8467  1.8467  1.5562  1.3764  1.3764  1.1392  1.1392  1.0696
  0.9379  0.9379  0.7439  0.7439  0.8496  0.8496  0.6458  0.6458  0.5953  0.5159
  0.5159  0.4363  0.4363  0.2767  0.2767  0.2689  0.4930  0.4930  0.5008  0.5008
  0.3868  0.3868  0.3184  0.3518  0.3518  0.3775  0.3775  0.4072  0.4072

  free energy =  -0.143332372940E+04  energy without entropy=  -0.143332191104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    648(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0795
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2357: real time    2.2360
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3107: real time    2.3422

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2490100E-04  (-0.5752353E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7615416 magnetization 

  free energy =  -0.143332375430E+04  energy without entropy=  -0.143332188747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5542: real time    0.5545
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17314.73243-16900.99422-17269.47689  -113.73967  -345.65224   -33.40627
  Hartree  2485.39073  2776.68967  2469.48362  -109.19342  -270.68477   -28.56831
  E(xc)   -3992.05940 -3996.56302 -3993.37761     2.27651    -0.31021     1.84972
  Local    2531.85258  1839.46009  2504.53510   224.16020   615.65256    55.01393
  n-local -2670.51969 -2670.51969 -2670.51969     0.00000     0.00000     0.00000
  augment  1409.85649  1409.85649  1409.85649     0.00000     0.00000     0.00000
  Kinetic 10502.83401 10503.92296 10516.00119     0.93098    -1.24033     9.40823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.00919   -13.77920    -9.12928     4.43460    -2.23500     4.29730
  in kB     -16.34477    -9.78817    -6.48506     3.15016    -1.58765     3.05262
  external pressure =      -10.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      7.67 kB
  Total+kin.     1.908       9.831      11.267       6.539       0.603       0.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.32375430 eV

  energy  without entropy=    -1433.32188747  energy(sigma->0) =    -1433.32313203
 
 d Force =-0.5652697E+00[-0.698E+00,-0.433E+00]  d Energy =-0.5650474E+00-0.222E-03
 d Force =-0.3793249E+01[-0.580E+01,-0.179E+01]  d Ewald  =-0.3792939E+01-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1222


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0072
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.323754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.925067 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5203: real time    0.6345
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4630.50       4582.41

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time   15.4542: real time   15.8392


--------------------------------------- Iteration    649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7239: real time    3.7242
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8524: real time    3.8824

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5813853E+00  (-0.3716792E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7875891 magnetization 

  free energy =  -0.143274234413E+04  energy without entropy=  -0.143273546645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0702
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6818: real time    3.6821
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8162: real time    3.8470

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7017926E-02  (-0.7690345E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7866253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1471  1.9376  1.9376  1.8358  1.2315  1.2315  1.2777  1.2777  1.2127  1.2127
  0.8865  0.8865  0.8085  0.8085  0.6364  0.6364  0.5230  0.5230  0.6012  0.6012
  0.2627  0.2627  0.4058  0.4058  0.4825  0.4825  0.3694  0.3694  0.5016  0.3154
  0.4268  0.4268  0.4263  0.3402  0.3700  0.3700

  free energy =  -0.143274936205E+04  energy without entropy=  -0.143274257647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0792
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4712: real time    3.4714
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5994: real time    3.6452

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3459144E-03  (-0.4861691E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7871510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.1596  1.9663  1.9663  1.6960  1.5163  1.5163  1.2593  1.2593  1.1307  1.1307
  0.8579  0.8579  0.8232  0.8232  0.6410  0.6410  0.6617  0.5572  0.5572  0.6120
  0.2690  0.2690  0.4237  0.4237  0.4827  0.4827  0.4949  0.4680  0.4680  0.3559
  0.3559  0.3009  0.4242  0.3962  0.3823  0.3427  0.3427

  free energy =  -0.143274970797E+04  energy without entropy=  -0.143274287137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    649(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0841
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1739: real time    2.1743
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2449: real time    2.2857

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3431420E-04  (-0.5904267E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7871510 magnetization 

  free energy =  -0.143274974228E+04  energy without entropy=  -0.143274300666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5533: real time    0.5536
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.16381-16912.98474-17260.23763  -109.00902  -355.13089   -24.18071
  Hartree  2488.88980  2769.56375  2475.77971  -106.61014  -278.37226   -22.00499
  E(xc)   -3992.72405 -3997.08213 -3994.01461     2.21736    -0.40616     1.93745
  Local    2523.11990  1860.13773  2490.45651   217.50624   632.81377    38.66970
  n-local -2671.14259 -2671.14259 -2671.14259     0.00000     0.00000     0.00000
  augment  1409.83330  1409.83330  1409.83330     0.00000     0.00000     0.00000
  Kinetic 10505.23700 10505.87792 10518.02996     0.73612    -1.66537     9.81834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.58192   -11.42823    -6.92683     4.84056    -2.76091     4.23979
  in kB     -14.62053    -8.11814    -4.92053     3.43853    -1.96124     3.01177
  external pressure =       -9.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      9.32 kB
  Total+kin.     3.676      11.404      12.878       6.739       0.188       0.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.74974228 eV

  energy  without entropy=    -1432.74300666  energy(sigma->0) =    -1432.74749707
 
 d Force =-0.5740089E+00[-0.706E+00,-0.443E+00]  d Energy =-0.5740120E+00 0.308E-05
 d Force =-0.3817450E+01[-0.579E+01,-0.185E+01]  d Ewald  =-0.3817180E+01-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0073
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.749742  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.351055 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5309: real time    0.6410
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4628.67       4586.48

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time   15.4466: real time   15.8362


--------------------------------------- Iteration    650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.7430: real time    3.7433
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.8926

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5812230E+00  (-0.4002841E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8129422 magnetization 

  free energy =  -0.143216848493E+04  energy without entropy=  -0.143215630343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0622
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6616: real time    3.6619
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8183

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7746295E-02  (-0.8470385E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8123797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2657  1.9887  1.9887  1.9488  1.4772  1.4772  1.2414  1.2414  1.1911  1.1911
  0.9740  0.9740  0.8246  0.8246  0.7014  0.7014  0.6523  0.6523  0.5645  0.5645
  0.4756  0.4756  0.4215  0.4215  0.5389  0.5389  0.2769  0.2998  0.2998  0.3286
  0.3286  0.3191  0.4246  0.4246  0.3849  0.3849  0.4157  0.4674  0.4481

  free energy =  -0.143217623122E+04  energy without entropy=  -0.143216386710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0620
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4077: real time    3.4081
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5398: real time    3.5637

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3778822E-03  (-0.4914934E-03)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8122154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.0159  1.8664  1.8664  1.8090  1.5631  1.5631  1.2909  1.2909  0.9781  0.9781
  0.8134  0.8134  0.7758  0.7758  0.7303  0.7303  0.6512  0.5171  0.5171  0.2795
  0.2795  0.3479  0.3479  0.4118  0.4118  0.4435  0.4435  0.5064  0.5064  0.3525
  0.3525  0.3845  0.3845  0.4143  0.4719

  free energy =  -0.143217660910E+04  energy without entropy=  -0.143216428660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    650(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2443: real time    2.2445
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3166: real time    2.3372

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2886916E-04  (-0.6024256E-04)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8122154 magnetization 

  free energy =  -0.143217663797E+04  energy without entropy=  -0.143216423143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5566: real time    0.5570
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.91267-16926.02884-17250.80232  -104.44244  -365.22143   -15.55992
  Hartree  2492.65907  2761.73540  2482.14672  -104.15688  -286.70002   -15.56102
  E(xc)   -3993.38453 -3997.57717 -3994.61932     2.12666    -0.48951     2.03838
  Local    2513.38598  1882.41398  2476.14209   211.19972   651.34709    23.05136
  n-local -2671.71781 -2671.71781 -2671.71781     0.00000     0.00000     0.00000
  augment  1409.80364  1409.80364  1409.80364     0.00000     0.00000     0.00000
  Kinetic 10507.62453 10507.85594 10519.89277     0.53438    -2.19838    10.12331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.17327    -9.14634    -4.78571     5.26144    -3.26225     4.09211
  in kB     -12.90953    -6.49718    -3.39957     3.73751    -2.31736     2.90687
  external pressure =       -7.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =     10.94 kB
  Total+kin.     5.441      12.914      14.454       6.914      -0.222       0.801


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.17663797 eV

  energy  without entropy=    -1432.16423143  energy(sigma->0) =    -1432.17250246
 
 d Force =-0.5731610E+00[-0.704E+00,-0.443E+00]  d Energy =-0.5731043E+00-0.567E-04
 d Force =-0.3642850E+01[-0.558E+01,-0.171E+01]  d Ewald  =-0.3642604E+01-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0073
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.176638  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.777951 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5261: real time    0.6117
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36840.66 KBytes
  max/ min on nodes  :       4628.53       4583.81

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.4349: real time   15.7035


--------------------------------------- Iteration    651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0659
    SETDIJ:  cpu time    0.0249: real time    0.0255
     EDDAV:  cpu time    3.7716: real time    3.7719
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9026: real time    3.9281

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5708601E+00  (-0.5132619E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8362593 magnetization 

  free energy =  -0.143160574897E+04  energy without entropy=  -0.143158749667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0673: real time    0.0956
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6495: real time    3.6498
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8099: real time    3.8392

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8904850E-02  (-0.9560722E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8358611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.0847  1.8797  1.8797  1.9096  1.7260  1.4622  1.3392  1.3392  1.0259  1.0259
  0.8312  0.8312  0.8298  0.8298  0.8300  0.5766  0.5766  0.6755  0.6703  0.5195
  0.5195  0.4214  0.4214  0.4320  0.4320  0.2614  0.2861  0.3069  0.3640  0.3640
  0.4219  0.4219  0.4646  0.3635  0.3853  0.3853  0.4108

  free energy =  -0.143161465382E+04  energy without entropy=  -0.143159659704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0879
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4252: real time    3.4256
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5643: real time    3.6081

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3766090E-03  (-0.5881373E-03)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8361231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.0913  1.9119  1.8740  1.8740  1.7141  1.4210  1.4210  1.3786  1.0365  1.0365
  0.9041  0.9041  0.8453  0.8453  0.7319  0.7319  0.5992  0.5992  0.6760  0.4120
  0.4120  0.4459  0.4459  0.4847  0.4847  0.2617  0.2891  0.2891  0.3556  0.3556
  0.5019  0.4497  0.4497  0.3486  0.3866  0.3866  0.4483  0.4131

  free energy =  -0.143161503043E+04  energy without entropy=  -0.143159693055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    651(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0708
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2499: real time    2.2502
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3214: real time    2.3484

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3680026E-04  (-0.6788357E-04)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8361231 magnetization 

  free energy =  -0.143161506723E+04  energy without entropy=  -0.143159702060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5545: real time    0.5548
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.08408-16940.03251-17241.36341  -100.13306  -375.86106    -7.65882
  Hartree  2496.76938  2753.14681  2488.61154  -102.00841  -295.64361    -9.85347
  E(xc)   -3994.03370 -3998.04192 -3995.18404     2.00680    -0.56106     2.14653
  Local    2502.72039  1906.32663  2461.75481   205.50089   671.10602     8.88939
  n-local -2672.25671 -2672.25671 -2672.25671     0.00000     0.00000     0.00000
  augment  1409.76861  1409.76861  1409.76861     0.00000     0.00000     0.00000
  Kinetic 10509.92182 10509.80343 10521.54464     0.33355    -2.82026    10.33946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.82578    -6.91714    -2.75604     5.69977    -3.77997     3.86309
  in kB     -11.24197    -4.91365    -1.95778     4.04888    -2.68513     2.74418
  external pressure =       -6.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =     12.50 kB
  Total+kin.     7.171      14.374      15.962       7.069      -0.653       0.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.61506723 eV

  energy  without entropy=    -1431.59702060  energy(sigma->0) =    -1431.60905169
 
 d Force =-0.5615510E+00[-0.691E+00,-0.432E+00]  d Energy =-0.5615707E+00 0.197E-04
 d Force =-0.3263755E+01[-0.516E+01,-0.137E+01]  d Ewald  =-0.3263558E+01-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0072
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.615067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.216380 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5346: real time    0.6344
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4625.16       4585.08

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.5383: real time   15.8563


--------------------------------------- Iteration    652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0743
    SETDIJ:  cpu time    0.0250: real time    0.0259
     EDDAV:  cpu time    3.7964: real time    3.7968
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0634
    MIXING:  cpu time    0.0026: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9215: real time    3.9664

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5481866E+00  (-0.5883461E-02)
 number of electron     896.0000328 magnetization 
 augmentation part      199.8595657 magnetization 

  free energy =  -0.143106684388E+04  energy without entropy=  -0.143104318526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0732
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6471: real time    3.6474
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7895: real time    3.8152

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9336641E-02  (-0.9971558E-02)
 number of electron     896.0000328 magnetization 
 augmentation part      199.8574755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.2437  1.9624  1.7661  1.7661  1.7263  1.4074  1.4074  1.0556  1.0556  0.8926
  0.8926  0.7756  0.7756  0.7287  0.7287  0.6455  0.6455  0.5177  0.5177  0.5428
  0.3898  0.3898  0.4764  0.4764  0.4139  0.4139  0.2767  0.2767  0.3630  0.3630
  0.3316  0.3316  0.4016  0.4016  0.4438

  free energy =  -0.143107618052E+04  energy without entropy=  -0.143105262800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0688
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4230: real time    3.4234
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5541: real time    3.5870

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4738261E-03  (-0.6153029E-03)
 number of electron     896.0000328 magnetization 
 augmentation part      199.8586363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.2168  2.0229  1.7753  1.7753  1.7166  1.4134  1.4134  1.0497  1.0497  0.8907
  0.8907  0.8840  0.8840  0.7254  0.7254  0.6466  0.6466  0.5045  0.5045  0.5469
  0.3883  0.3883  0.4768  0.4768  0.4200  0.4200  0.2762  0.2762  0.3620  0.3620
  0.3421  0.3421  0.3914  0.3914  0.4434  0.4173

  free energy =  -0.143107665434E+04  energy without entropy=  -0.143105295244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    652(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0812
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2357: real time    2.2358
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3056: real time    2.3447

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4152431E-04  (-0.7233932E-04)
 number of electron     896.0000328 magnetization 
 augmentation part      199.8586363 magnetization 

  free energy =  -0.143107669587E+04  energy without entropy=  -0.143105301729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5563: real time    0.5567
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.80355-16954.90003-17232.09690   -96.16901  -386.96957    -0.58866
  Hartree  2501.05065  2744.04936  2495.01046  -100.04839  -305.15924    -4.40319
  E(xc)   -3994.65475 -3998.47112 -3995.70283     1.86281    -0.61881     2.26343
  Local    2491.36742  1931.36778  2447.53315   200.38308   692.00842    -4.17011
  n-local -2672.71196 -2672.71196 -2672.71196     0.00000     0.00000     0.00000
  augment  1409.72762  1409.72762  1409.72762     0.00000     0.00000     0.00000
  Kinetic 10512.07602 10511.71163 10522.95581     0.14447    -3.50686    10.48911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.58003    -4.85820    -0.91612     6.17296    -4.24606     3.59059
  in kB      -9.64669    -3.45106    -0.65078     4.38502    -3.01622     2.55060
  external pressure =       -4.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =     13.96 kB
  Total+kin.     8.834      15.703      17.349       7.222      -1.054       0.997


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.07669587 eV

  energy  without entropy=    -1431.05301729  energy(sigma->0) =    -1431.06880301
 
 d Force =-0.5382320E+00[-0.666E+00,-0.411E+00]  d Energy =-0.5383714E+00 0.139E-03
 d Force =-0.2679784E+01[-0.454E+01,-0.816E+00]  d Ewald  =-0.2679615E+01-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1389


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0069
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.076696  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.678008 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5226: real time    0.6421
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4627.69       4584.09

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.5259: real time   15.9194


--------------------------------------- Iteration    653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0746
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7938: real time    3.7942
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9182: real time    3.9583

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5132767E+00  (-0.6195008E-02)
 number of electron     896.0000289 magnetization 
 augmentation part      199.8777345 magnetization 

  free energy =  -0.143056337766E+04  energy without entropy=  -0.143053416086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0766
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6525: real time    3.6551
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7963: real time    3.8309

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9845735E-02  (-0.1049047E-01)
 number of electron     896.0000289 magnetization 
 augmentation part      199.8797958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.2507  1.8185  1.8185  1.7757  1.7757  1.4577  1.4577  1.0887  1.0887  0.9902
  0.9902  0.9447  0.9447  0.5753  0.5753  0.7067  0.7067  0.6706  0.6706  0.5936
  0.4836  0.4836  0.4503  0.4503  0.4797  0.3807  0.3807  0.3928  0.3928  0.2739
  0.2955  0.3348  0.3348  0.3403  0.3994  0.3994  0.3648  0.3648

  free energy =  -0.143057322340E+04  energy without entropy=  -0.143054418450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0850
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.4229: real time    3.4233
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5638: real time    3.6015

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4529711E-03  (-0.6359534E-03)
 number of electron     896.0000289 magnetization 
 augmentation part      199.8784735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2604  1.8470  1.8470  1.8353  1.8353  1.4398  1.1592  1.1592  1.0643  1.0643
  1.0179  1.0179  0.8428  0.8428  0.5825  0.5825  0.7824  0.6801  0.6801  0.5628
  0.5628  0.4219  0.4219  0.5346  0.4610  0.4610  0.4278  0.4278  0.2763  0.2763
  0.3360  0.3360  0.4282  0.3423  0.3830  0.3646  0.3646  0.3677  0.3677

  free energy =  -0.143057367637E+04  energy without entropy=  -0.143054451872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    653(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0646
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.3409: real time    2.3411
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4031: real time    2.4326

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5732671E-04  (-0.7967840E-04)
 number of electron     896.0000289 magnetization 
 augmentation part      199.8784735 magnetization 

  free energy =  -0.143057373370E+04  energy without entropy=  -0.143054465451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.21397-16970.52911-17223.15607   -92.63038  -398.44792     5.54717
  Hartree  2505.36806  2734.27136  2501.25007   -98.33233  -315.20788     0.28479
  E(xc)   -3995.23603 -3998.84842 -3996.15638     1.69548    -0.66199     2.38800
  Local    2479.60229  1957.66244  2433.75380   195.91850   713.87997   -15.50342
  n-local -2673.08060 -2673.08060 -2673.08060     0.00000     0.00000     0.00000
  augment  1409.70739  1409.70739  1409.70739     0.00000     0.00000     0.00000
  Kinetic 10514.07585 10513.50329 10524.06156    -0.03119    -4.23231    10.58680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.40848    -2.94514     0.74829     6.62008    -4.67013     3.30335
  in kB      -8.10411    -2.09210     0.53156     4.70263    -3.31747     2.34656
  external pressure =       -3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     15.33 kB
  Total+kin.    10.449      16.919      18.624       7.335      -1.431       1.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.57373370 eV

  energy  without entropy=    -1430.54465451  energy(sigma->0) =    -1430.56404063
 
 d Force =-0.5026903E+00[-0.628E+00,-0.377E+00]  d Energy =-0.5029622E+00 0.272E-03
 d Force =-0.1901682E+01[-0.373E+01,-0.690E-01]  d Ewald  =-0.1901549E+01-0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.573734  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.175046 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5299: real time    0.5916
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4626.00       4583.11

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.6071: real time   15.9151


--------------------------------------- Iteration    654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0882
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8114: real time    3.8117
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9368: real time    3.9917

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4642217E+00  (-0.5382579E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8994011 magnetization 

  free energy =  -0.143010945467E+04  energy without entropy=  -0.143007483749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0767
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6339: real time    3.6345
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7598: real time    3.8033

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8894153E-02  (-0.9525323E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8971557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2589  1.9886  1.8023  1.6756  1.6756  1.3389  1.3389  1.0149  1.0149  1.0103
  1.0103  0.9410  0.9410  0.7275  0.7275  0.5757  0.5757  0.6174  0.2325  0.4185
  0.4185  0.4802  0.4802  0.4775  0.4775  0.3287  0.3287  0.3676  0.3676  0.3918
  0.3918  0.4093  0.4093  0.3999  0.3709  0.3529

  free energy =  -0.143011834883E+04  energy without entropy=  -0.143008380120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0831
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.4216: real time    3.4219
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5481: real time    3.5993

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4465401E-03  (-0.5662349E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8966900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.2310  2.0214  1.8378  1.6743  1.6743  1.2075  1.2075  1.2261  1.2261  0.9649
  0.9649  0.9822  0.9822  0.7398  0.7398  0.5772  0.5772  0.5928  0.5114  0.5114
  0.2512  0.4367  0.4367  0.4195  0.4195  0.4476  0.4476  0.3279  0.3279  0.4325
  0.4325  0.3702  0.3702  0.3825  0.3825  0.3394  0.3714

  free energy =  -0.143011879537E+04  energy without entropy=  -0.143008432022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    654(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0756
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2453: real time    2.2456
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3204: real time    2.3479

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5294380E-04  (-0.6585206E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8966900 magnetization 

  free energy =  -0.143011884831E+04  energy without entropy=  -0.143008432021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5559: real time    0.5560
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.47306-16986.80877-17214.66824   -89.58556  -410.18214    10.65759
  Hartree  2509.50129  2724.34968  2506.95516   -97.02722  -325.54056     4.35462
  E(xc)   -3995.76791 -3999.17333 -3996.54574     1.51182    -0.69327     2.51843
  Local    2467.75576  1984.44990  2420.83060   192.36186   736.33487   -25.14170
  n-local -2673.40519 -2673.40519 -2673.40519     0.00000     0.00000     0.00000
  augment  1409.68847  1409.68847  1409.68847     0.00000     0.00000     0.00000
  Kinetic 10515.86238 10515.18629 10524.89533    -0.20085    -4.94071    10.65232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.46973    -1.34443     2.11892     7.06005    -5.02182     3.04126
  in kB      -6.72690    -0.95503     1.50519     5.01516    -3.56729     2.16038
  external pressure =       -2.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     16.50 kB
  Total+kin.    11.900      17.906      19.705       7.430      -1.757       1.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.11884831 eV

  energy  without entropy=    -1430.08432021  energy(sigma->0) =    -1430.10733894
 
 d Force =-0.4547419E+00[-0.578E+00,-0.332E+00]  d Energy =-0.4548854E+00 0.143E-03
 d Force =-0.9490547E+00[-0.276E+01, 0.858E+00]  d Ewald  =-0.9489811E+00-0.736E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.118848  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.720161 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.6731
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4627.27       4581.70

    ORTHCH:  cpu time    0.2596: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.5181: real time   15.9321


--------------------------------------- Iteration    655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0866
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.8310: real time    3.8348
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9554: real time    4.0107

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4039354E+00  (-0.4987134E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.9122252 magnetization 

  free energy =  -0.142971486001E+04  energy without entropy=  -0.142967509833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0786
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6433: real time    3.6436
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7790: real time    3.8167

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8741650E-02  (-0.9412233E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.9128159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.2557  2.0181  2.0181  1.7190  1.7190  1.2774  1.2774  1.1947  1.1947  0.9789
  0.9789  0.9453  0.9453  0.8162  0.8162  0.6959  0.6959  0.5576  0.5576  0.4801
  0.4801  0.5326  0.4191  0.4191  0.4856  0.4856  0.4523  0.4523  0.2687  0.3235
  0.3235  0.3653  0.3653  0.3861  0.3861  0.3437  0.3437  0.3653  0.3939

  free energy =  -0.142972360166E+04  energy without entropy=  -0.142968384360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3606: real time    3.3609
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4976: real time    3.5236

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4264340E-03  (-0.5489702E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.9122969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.1552  1.8943  1.8943  1.8865  1.4382  1.4382  1.0249  1.0249  1.0279  0.9728
  0.9728  0.8960  0.8960  0.6138  0.6138  0.5973  0.5973  0.5482  0.5043  0.5043
  0.4278  0.4278  0.2453  0.3740  0.3740  0.4408  0.4073  0.4073  0.3369  0.3369
  0.3636  0.3636  0.3526  0.3526  0.3784

  free energy =  -0.142972402809E+04  energy without entropy=  -0.142968437971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    655(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0796
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2558: real time    2.2560
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3290: real time    2.3625

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5122098E-04  (-0.6586677E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.9122969 magnetization 

  free energy =  -0.142972407931E+04  energy without entropy=  -0.142968435549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17258.75018-17003.61483-17206.73433   -87.08869  -422.04733    14.66787
  Hartree  2513.34866  2713.89030  2512.87886   -95.87223  -336.20934     7.63339
  E(xc)   -3996.24520 -3999.43479 -3996.86059     1.31526    -0.70982     2.64490
  Local    2456.09918  2012.08974  2408.13225   189.45044   759.28813   -32.91977
  n-local -2673.67985 -2673.67985 -2673.67985     0.00000     0.00000     0.00000
  augment  1409.68205  1409.68205  1409.68205     0.00000     0.00000     0.00000
  Kinetic 10517.45563 10516.72475 10525.42860    -0.34109    -5.62654    10.74569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.72120     0.02588     3.21550     7.46368    -5.30491     2.77208
  in kB      -5.48482     0.01838     2.28416     5.30189    -3.76839     1.96917
  external pressure =       -1.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     17.51 kB
  Total+kin.    13.214      18.726      20.605       7.493      -2.032       1.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.72407931 eV

  energy  without entropy=    -1429.68435549  energy(sigma->0) =    -1429.71083804
 
 d Force =-0.3945642E+00[-0.516E+00,-0.274E+00]  d Energy =-0.3947690E+00 0.205E-03
 d Force = 0.1490881E+00[-0.164E+01, 0.194E+01]  d Ewald  = 0.1491142E+00-0.262E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.724079  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.325392 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5219: real time    0.6503
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4628.81       4585.50

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.4987: real time   15.8766


--------------------------------------- Iteration    656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0986
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7682: real time    3.7686
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8930: real time    3.9563

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3329758E+00  (-0.5131024E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9282166 magnetization 

  free energy =  -0.142939105228E+04  energy without entropy=  -0.142934621664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0725
    SETDIJ:  cpu time    0.0243: real time    0.0257
     EDDAV:  cpu time    3.6136: real time    3.6140
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7807

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8634485E-02  (-0.9252197E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9235421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1669  1.9932  1.9932  1.6307  1.6307  1.3595  1.0981  1.0981  1.0232  1.0232
  1.0348  0.8214  0.8214  0.7658  0.7658  0.7912  0.5245  0.5245  0.5627  0.5627
  0.4437  0.4437  0.4717  0.4717  0.4136  0.4136  0.2673  0.3894  0.3894  0.3097
  0.3097  0.3355  0.3633  0.3633  0.3550  0.3550  0.3904

  free energy =  -0.142939968677E+04  energy without entropy=  -0.142935489841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0664
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4016: real time    3.4019
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5437: real time    3.5623

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4359489E-03  (-0.5481731E-03)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9249127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1588  2.0000  2.0000  1.6522  1.6522  1.3648  1.0347  1.0347  1.0930  1.0597
  1.0597  0.8213  0.8213  0.8217  0.8217  0.8198  0.5244  0.5244  0.6027  0.6027
  0.4434  0.4434  0.2569  0.4092  0.4092  0.4526  0.4526  0.4657  0.3116  0.3116
  0.3726  0.3726  0.3770  0.3770  0.3487  0.3592  0.3592  0.3958

  free energy =  -0.142940012272E+04  energy without entropy=  -0.142935531242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    656(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0651
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1907: real time    2.1910
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2522: real time    2.2844

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4276460E-04  (-0.6057029E-04)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9249127 magnetization 

  free energy =  -0.142940016548E+04  energy without entropy=  -0.142935538484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.22180-17020.80334-17199.42506   -85.17737  -433.91181    17.52625
  Hartree  2517.00716  2703.01942  2518.00716   -95.00498  -347.01525    10.18075
  E(xc)   -3996.66607 -3999.63492 -3997.10302     1.11464    -0.71276     2.77574
  Local    2444.65988  2040.22637  2396.67524   187.36644   782.38831   -38.75038
  n-local -2673.84591 -2673.84591 -2673.84591     0.00000     0.00000     0.00000
  augment  1409.67623  1409.67623  1409.67623     0.00000     0.00000     0.00000
  Kinetic 10518.82433 10518.04789 10525.64731    -0.46996    -6.25312    10.83762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.19767     1.05427     4.00048     7.82876    -5.50463     2.56998
  in kB      -4.40257     0.74891     2.84177     5.56122    -3.91026     1.82561
  external pressure =       -0.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     18.32 kB
  Total+kin.    14.364      19.302      21.297       7.529      -2.242       1.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.40016548 eV

  energy  without entropy=    -1429.35538484  energy(sigma->0) =    -1429.38523860
 
 d Force =-0.3235167E+00[-0.443E+00,-0.205E+00]  d Energy =-0.3239138E+00 0.397E-03
 d Force = 0.1351387E+01[-0.426E+00, 0.313E+01]  d Ewald  = 0.1351324E+01 0.628E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.400165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.001478 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5289: real time    0.5885
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4624.03       4585.36

    ORTHCH:  cpu time    0.2525: real time    0.2526
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.3693: real time   15.6861


--------------------------------------- Iteration    657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0904
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7560: real time    3.7563
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8794: real time    3.9350

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2527037E+00  (-0.5065473E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9366384 magnetization 

  free energy =  -0.142914741902E+04  energy without entropy=  -0.142909764762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0589
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6387: real time    3.6390
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7750: real time    3.7921

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8403100E-02  (-0.9050972E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9351897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1017  2.1017  1.7710  1.7710  1.4071  1.4071  1.0832  1.0832  0.9868  0.9868
  0.9730  0.8709  0.8709  0.6930  0.6930  0.6454  0.6454  0.4568  0.4568  0.5073
  0.5073  0.5114  0.4063  0.4063  0.3296  0.3296  0.3778  0.3778  0.3060  0.3060
  0.3368  0.3368  0.3806  0.3806  0.3620

  free energy =  -0.142915582212E+04  energy without entropy=  -0.142910641682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1181
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4377: real time    3.4381
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5694: real time    3.6505

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4049774E-03  (-0.5513184E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9362941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1016  2.1016  1.7625  1.7625  1.4212  1.4212  1.0724  1.0724  1.0459  0.9940
  0.9940  0.8844  0.8844  0.7315  0.7315  0.5578  0.5578  0.5920  0.5920  0.4478
  0.4478  0.4903  0.4027  0.4027  0.4525  0.4525  0.3411  0.3411  0.2771  0.3355
  0.3355  0.3564  0.3564  0.3666  0.3558  0.3558

  free energy =  -0.142915622710E+04  energy without entropy=  -0.142910652179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    657(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0820
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    2.2126: real time    2.2128
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2882: real time    2.3226

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4219042E-04  (-0.6191060E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9362941 magnetization 

  free energy =  -0.142915626929E+04  energy without entropy=  -0.142910670117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5579
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0628: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.06552-17038.20958-17192.78742   -83.87470  -445.64188    19.20617
  Hartree  2520.24671  2691.85786  2522.83959   -94.32320  -357.80671    11.96354
  E(xc)   -3997.00810 -3999.75393 -3997.25552     0.91462    -0.70322     2.90187
  Local    2433.84098  2068.63878  2386.03931   186.01618   805.29979   -42.64172
  n-local -2674.00937 -2674.00937 -2674.00937     0.00000     0.00000     0.00000
  augment  1409.71558  1409.71558  1409.71558     0.00000     0.00000     0.00000
  Kinetic 10519.98775 10519.20776 10525.61725    -0.57368    -6.80723    10.98118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.92345     1.81563     4.52794     8.15921    -5.65924     2.41104
  in kB      -3.49741     1.28975     3.21646     5.79596    -4.02009     1.71270
  external pressure =        0.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     18.95 kB
  Total+kin.    15.331      19.690      21.817       7.548      -2.409       1.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.15626929 eV

  energy  without entropy=    -1429.10670117  energy(sigma->0) =    -1429.13974658
 
 d Force =-0.2434590E+00[-0.361E+00,-0.126E+00]  d Energy =-0.2438962E+00 0.437E-03
 d Force = 0.2612584E+01[ 0.837E+00, 0.439E+01]  d Ewald  = 0.2612450E+01 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.2361


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.156269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.757582 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5261: real time    0.6172
    FEWALD:  cpu time    0.0080: real time    0.0085

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4626.00       4584.66

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4417: real time   15.9421


--------------------------------------- Iteration    658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0922
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7275: real time    3.7278
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8520: real time    3.9096

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1653917E+00  (-0.4770655E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9483251 magnetization 

  free energy =  -0.142899083544E+04  energy without entropy=  -0.142893700822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0679
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6493: real time    3.6496
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7828: real time    3.8118

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7916988E-02  (-0.8613792E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9426331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.0385  2.0385  1.8033  1.7007  1.7007  1.6265  1.1352  1.1352  0.9231  0.9231
  0.9953  0.9953  0.9471  0.8128  0.8128  0.5948  0.5948  0.6222  0.6222  0.5881
  0.4466  0.4466  0.4091  0.4091  0.4751  0.4751  0.3582  0.3582  0.4194  0.4194
  0.3443  0.3443  0.2987  0.3195  0.3462  0.3462  0.3608  0.3608

  free energy =  -0.142899875243E+04  energy without entropy=  -0.142894500881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3702: real time    3.3706
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5064: real time    3.5387

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4096193E-03  (-0.5079471E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9430250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1052  2.0547  1.7635  1.7635  1.8081  1.6469  1.1294  1.1294  1.0172  1.0172
  0.9789  0.8884  0.8884  0.8216  0.8216  0.7312  0.7312  0.6583  0.6583  0.5446
  0.5446  0.4535  0.4535  0.4711  0.4711  0.3844  0.3844  0.3555  0.3555  0.2983
  0.2983  0.3619  0.3619  0.3893  0.3893  0.3479  0.3479  0.4007  0.3591

  free energy =  -0.142899916205E+04  energy without entropy=  -0.142894533501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    658(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0727
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2770: real time    2.2773
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3396: real time    2.3776

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3074219E-04  (-0.6413197E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9430250 magnetization 

  free energy =  -0.142899919279E+04  energy without entropy=  -0.142894538260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5624: real time    0.5628
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17234.45259-17055.64803-17186.84336   -83.18929  -457.10505    19.70914
  Hartree  2523.04699  2680.50289  2527.28728   -93.93625  -368.51528    12.96944
  E(xc)   -3997.27765 -3999.79930 -3997.32901     0.71884    -0.68019     3.01965
  Local    2423.81183  2097.03327  2376.26240   185.48490   827.81729   -44.58653
  n-local -2674.08610 -2674.08610 -2674.08610     0.00000     0.00000     0.00000
  augment  1409.75775  1409.75775  1409.75775     0.00000     0.00000     0.00000
  Kinetic 10520.86564 10520.08670 10525.28220    -0.65359    -7.28509    11.17725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.96560     2.21569     4.69968     8.42461    -5.76832     2.28896
  in kB      -2.81700     1.57393     3.33846     5.98449    -4.09757     1.62598
  external pressure =        0.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     19.33 kB
  Total+kin.    16.064      19.828      22.092       7.535      -2.529       2.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.99919279 eV

  energy  without entropy=    -1428.94538260  energy(sigma->0) =    -1428.98125606
 
 d Force =-0.1568584E+00[-0.273E+00,-0.406E-01]  d Energy =-0.1570765E+00 0.218E-03
 d Force = 0.3881458E+01[ 0.210E+01, 0.567E+01]  d Ewald  = 0.3881237E+01 0.221E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1558


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.999193  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.600505 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5282: real time    0.6904
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4624.59       4588.31

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4294: real time   15.8738


--------------------------------------- Iteration    659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0771
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7623: real time    3.7626
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8879: real time    3.9348

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7640316E-01  (-0.5133337E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.9490296 magnetization 

  free energy =  -0.142892275888E+04  energy without entropy=  -0.142886534314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0832
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6567: real time    3.6571
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7996: real time    3.8283

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8813017E-02  (-0.9537305E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.9472690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.1857  2.0032  2.0032  1.6206  1.6206  1.2749  1.2749  1.1106  0.9149  0.9149
  0.9685  0.9685  0.9294  0.8322  0.8322  0.5517  0.5517  0.5404  0.5404  0.4860
  0.4860  0.4062  0.4062  0.4147  0.4147  0.4696  0.2828  0.3012  0.3012  0.3607
  0.3607  0.3483  0.3483  0.3597  0.3841  0.3841

  free energy =  -0.142893157190E+04  energy without entropy=  -0.142887410747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4693: real time    3.4696
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.6090: real time    3.6329

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3609843E-03  (-0.5717988E-03)
 number of electron     896.0000038 magnetization 
 augmentation part      199.9460111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1750  2.0136  2.0136  1.6569  1.3742  1.3742  1.4263  1.1487  0.9993  0.9993
  0.9110  0.9110  0.9926  0.8105  0.8105  0.6365  0.6365  0.4642  0.4642  0.5291
  0.5291  0.5228  0.3850  0.3850  0.4109  0.4109  0.4675  0.2834  0.3523  0.3523
  0.3143  0.3143  0.3875  0.3875  0.3159  0.3568  0.3656

  free energy =  -0.142893193288E+04  energy without entropy=  -0.142887453160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    659(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2929: real time    2.2931
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3561: real time    2.3840

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3942691E-04  (-0.7051344E-04)
 number of electron     896.0000038 magnetization 
 augmentation part      199.9460111 magnetization 

  free energy =  -0.142893197231E+04  energy without entropy=  -0.142887457834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.53725-17072.91517-17181.59418   -83.11826  -468.17413    19.06643
  Hartree  2525.17464  2669.44894  2531.34097   -93.76085  -378.89747    13.08120
  E(xc)   -3997.47505 -3999.77156 -3997.32392     0.53204    -0.64372     3.12761
  Local    2414.95791  2124.72354  2367.36597   185.67880   849.53166   -44.46309
  n-local -2674.09366 -2674.09366 -2674.09366     0.00000     0.00000     0.00000
  augment  1409.79554  1409.79554  1409.79554     0.00000     0.00000     0.00000
  Kinetic 10521.43860 10520.67971 10524.68824    -0.68681    -7.69113    11.42465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.37074     2.23586     4.54748     8.64492    -5.87479     2.23680
  in kB      -2.39443     1.58826     3.23034     6.14099    -4.17321     1.58893
  external pressure =        0.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     19.46 kB
  Total+kin.    16.527      19.706      22.142       7.510      -2.630       2.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.93197231 eV

  energy  without entropy=    -1428.87457834  energy(sigma->0) =    -1428.91284099
 
 d Force =-0.6715878E-01[-0.183E+00, 0.490E-01]  d Energy =-0.6722048E-01 0.617E-04
 d Force = 0.5102972E+01[ 0.330E+01, 0.691E+01]  d Ewald  = 0.5102639E+01 0.332E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.931972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.533285 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5238: real time    0.6304
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4621.78       4590.56

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5766: real time   15.9516


--------------------------------------- Iteration    660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7433: real time    3.7437
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8697: real time    3.9037

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1083406E-01  (-0.6370432E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.9514278 magnetization 

  free energy =  -0.142894276694E+04  energy without entropy=  -0.142888265942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0621
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6697: real time    3.6700
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8261

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1051736E-01  (-0.1132453E-01)
 number of electron     896.0000044 magnetization 
 augmentation part      199.9451795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.1654  2.0600  2.0600  1.4916  1.4916  1.5123  1.5123  1.0820  1.0820  1.0944
  1.0350  0.8077  0.8077  0.8526  0.8526  0.6963  0.6963  0.5201  0.5201  0.5667
  0.5667  0.4085  0.4085  0.5174  0.4931  0.4931  0.3999  0.3999  0.3123  0.3123
  0.2869  0.2819  0.3561  0.3561  0.3501  0.3501  0.3756  0.3756  0.3783

  free energy =  -0.142895328431E+04  energy without entropy=  -0.142889333527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0996
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4323: real time    3.4327
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.6281

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5119293E-03  (-0.6571354E-03)
 number of electron     896.0000044 magnetization 
 augmentation part      199.9470395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.0413  2.0413  1.9979  1.8430  1.4902  1.4902  1.1779  1.1779  1.0413  1.0413
  0.7998  0.7998  0.8054  0.6865  0.6865  0.5779  0.5779  0.2420  0.3866  0.3866
  0.4485  0.4485  0.4891  0.4891  0.4458  0.4458  0.3000  0.3367  0.3367  0.4110
  0.4110  0.3500  0.3500  0.3584  0.3780

  free energy =  -0.142895379623E+04  energy without entropy=  -0.142889367289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    660(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.1039
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2741: real time    2.2743
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3368: real time    2.4064

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5865223E-04  (-0.8139178E-04)
 number of electron     896.0000044 magnetization 
 augmentation part      199.9470395 magnetization 

  free energy =  -0.142895385489E+04  energy without entropy=  -0.142889382094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5639: real time    0.5643
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.45261-17089.78908-17177.02816   -83.64786  -478.73034    17.33827
  Hartree  2526.87971  2657.57215  2535.15094   -93.85628  -388.83751    12.33670
  E(xc)   -3997.59363 -3999.66283 -3997.23692     0.36364    -0.59088     3.22219
  Local    2407.09736  2152.63401  2359.12500   186.63936   870.22523   -42.42572
  n-local -2674.06559 -2674.06559 -2674.06559     0.00000     0.00000     0.00000
  augment  1409.84286  1409.84286  1409.84286     0.00000     0.00000     0.00000
  Kinetic 10521.72364 10521.01026 10523.90850    -0.67290    -8.06456    11.72311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.19974     1.91031     4.06515     8.82596    -5.99805     2.19455
  in kB      -2.27296     1.35700     2.88771     6.26960    -4.26076     1.55892
  external pressure =        0.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     19.33 kB
  Total+kin.    16.676      19.354      21.958       7.482      -2.722       2.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.95385489 eV

  energy  without entropy=    -1428.89382094  energy(sigma->0) =    -1428.93384357
 
 d Force = 0.2192283E-01[-0.949E-01, 0.139E+00]  d Energy = 0.2188258E-01 0.403E-04
 d Force = 0.6223407E+01[ 0.439E+01, 0.805E+01]  d Ewald  = 0.6222969E+01 0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0968


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.953855  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.555167 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5277: real time    0.6795
    FEWALD:  cpu time    0.0081: real time    0.0085

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4620.23       4592.39

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.5271: real time   15.9400


--------------------------------------- Iteration    661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0809
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7882: real time    3.7886
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9115: real time    3.9575

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9459960E-01  (-0.6507156E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.9490521 magnetization 

  free energy =  -0.142904839583E+04  energy without entropy=  -0.142898652728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0575: real time    0.0832
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6388: real time    3.6391
       DOS:  cpu time    0.0018: real time    0.0040
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8170

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1085276E-01  (-0.1154781E-01)
 number of electron     896.0000034 magnetization 
 augmentation part      199.9408858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0546  2.0546  1.9574  1.8240  1.5402  1.5402  1.2213  1.2213  1.0319  1.0319
  0.8937  0.8937  0.7847  0.7847  0.8030  0.6777  0.6777  0.4741  0.4741  0.3783
  0.3783  0.4911  0.4911  0.4603  0.4603  0.4115  0.4115  0.3344  0.3344  0.2964
  0.2964  0.2949  0.4516  0.3425  0.3425  0.4135  0.3897

  free energy =  -0.142905924859E+04  energy without entropy=  -0.142899753751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0786
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5010: real time    3.5014
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6395: real time    3.6747

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4946349E-03  (-0.7196875E-03)
 number of electron     896.0000034 magnetization 
 augmentation part      199.9430840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.0713  2.0713  1.9938  1.8631  1.5404  1.5404  1.2051  1.2051  1.0369  1.0369
  0.9366  0.9366  0.7697  0.7697  0.7948  0.7144  0.7144  0.4935  0.4935  0.3746
  0.3746  0.4982  0.4982  0.4396  0.4396  0.3296  0.3296  0.2893  0.2893  0.2933
  0.4718  0.3977  0.3977  0.3524  0.3524  0.4200  0.3886  0.3886

  free energy =  -0.142905974323E+04  energy without entropy=  -0.142899798976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    661(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0918
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    2.4137: real time    2.4145
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4887: real time    2.5348

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3797491E-04  (-0.9055298E-04)
 number of electron     896.0000034 magnetization 
 augmentation part      199.9430840 magnetization 

  free energy =  -0.142905978120E+04  energy without entropy=  -0.142899803074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.30158-17106.04178-17173.11671   -84.75532  -488.66560    14.60934
  Hartree  2527.82951  2646.55760  2538.38710   -94.13860  -398.29990    11.00617
  E(xc)   -3997.63040 -3999.47382 -3997.07349     0.20799    -0.52426     3.30272
  Local    2400.72275  2178.84873  2351.84092   188.19276   889.71463   -38.75328
  n-local -2673.98009 -2673.98009 -2673.98009     0.00000     0.00000     0.00000
  augment  1409.90362  1409.90362  1409.90362     0.00000     0.00000     0.00000
  Kinetic 10521.69442 10521.03784 10523.00620    -0.58105    -8.40263    12.03940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.39324     1.22063     3.33609     8.92577    -6.17776     2.20435
  in kB      -2.41042     0.86709     2.36982     6.34050    -4.38842     1.56588
  external pressure =        0.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     18.97 kB
  Total+kin.    16.550      18.760      21.593       7.426      -2.832       2.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.05978120 eV

  energy  without entropy=    -1428.99803074  energy(sigma->0) =    -1429.03919772
 
 d Force = 0.1060360E+00[-0.127E-01, 0.225E+00]  d Energy = 0.1059263E+00 0.110E-03
 d Force = 0.7191043E+01[ 0.533E+01, 0.906E+01]  d Ewald  = 0.7190472E+01 0.571E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.059781  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.661094 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5273: real time    0.6189
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4619.39       4594.36

    ORTHCH:  cpu time    0.2517: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.8056: real time   16.2007


--------------------------------------- Iteration    662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0754
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7651: real time    3.7656
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8925: real time    3.9316

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1698832E+00  (-0.5656630E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.9420128 magnetization 

  free energy =  -0.142922962646E+04  energy without entropy=  -0.142916668580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0632
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6046: real time    3.6050
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7662

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1015542E-01  (-0.1086974E-01)
 number of electron     896.0000041 magnetization 
 augmentation part      199.9390087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.1419  2.1419  1.5992  1.5992  1.3283  1.3283  1.3481  1.1129  0.9215  0.9215
  0.8854  0.8854  0.7418  0.7418  0.5741  0.5741  0.6142  0.6142  0.4631  0.4631
  0.3754  0.3754  0.4373  0.4373  0.2751  0.2751  0.3880  0.3880  0.3284  0.3284
  0.3522  0.3522  0.3597  0.4221  0.4026

  free energy =  -0.142923978188E+04  energy without entropy=  -0.142917675749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0776
    SETDIJ:  cpu time    0.0239: real time    0.0247
     EDDAV:  cpu time    3.3602: real time    3.3605
       DOS:  cpu time    0.0020: real time    0.0039
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0067: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4874: real time    3.5332

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4412910E-03  (-0.6323159E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.9380190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7542
  2.1681  2.1681  1.5760  1.5760  1.3504  1.3504  1.3671  1.0964  1.0098  1.0098
  0.8512  0.8512  0.6226  0.6226  0.7367  0.7367  0.6181  0.6181  0.4762  0.4762
  0.3800  0.3800  0.2707  0.2707  0.4359  0.4359  0.3145  0.3145  0.3457  0.3457
  0.3837  0.3837  0.4417  0.4209  0.3876  0.3580

  free energy =  -0.142924022317E+04  energy without entropy=  -0.142917759417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    662(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3315: real time    2.3318
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3937: real time    2.4267

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4896226E-04  (-0.7574974E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.9380190 magnetization 

  free energy =  -0.142924027213E+04  energy without entropy=  -0.142917751657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5614: real time    0.5617
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0020
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.15070-17121.44589-17169.82507   -86.41223  -497.88360    10.98462
  Hartree  2528.54985  2635.68858  2541.50764   -94.50193  -407.28907     8.83122
  E(xc)   -3997.58924 -3999.20585 -3996.83554     0.07312    -0.44158     3.37465
  Local    2395.52703  2204.06802  2345.17449   190.19028   907.96874   -33.26720
  n-local -2673.78668 -2673.78668 -2673.78668     0.00000     0.00000     0.00000
  augment  1409.99468  1409.99468  1409.99468     0.00000     0.00000     0.00000
  Kinetic 10521.29332 10520.72030 10521.98694    -0.42232    -8.74505    12.32195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.79322     0.40169     2.58499     8.92691    -6.39056     2.24524
  in kB      -2.69455     0.28534     1.83627     6.34130    -4.53959     1.59492
  external pressure =       -0.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     18.52 kB
  Total+kin.    16.261      18.096      21.203       7.332      -2.941       2.836


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.24027213 eV

  energy  without entropy=    -1429.17751657  energy(sigma->0) =    -1429.21935361
 
 d Force = 0.1808882E+00[ 0.591E-01, 0.303E+00]  d Energy = 0.1804909E+00 0.397E-03
 d Force = 0.7962256E+01[ 0.606E+01, 0.987E+01]  d Ewald  = 0.7961578E+01 0.679E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.240272  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.841585 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5253: real time    0.6128
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4619.11       4594.92

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
     LOOP+:  cpu time   15.4560: real time   15.7830


--------------------------------------- Iteration    663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0638
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8269: real time    3.8272
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9544: real time    3.9816

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2298113E+00  (-0.6640770E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9363034 magnetization 

  free energy =  -0.142947003442E+04  energy without entropy=  -0.142940615365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0727
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6323: real time    3.6327
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7750: real time    3.8015

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1228173E-01  (-0.1295371E-01)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9287966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.1601  2.1601  1.6680  1.5135  1.5135  1.3278  1.3278  1.1638  1.1638  1.0287
  0.6878  0.6878  0.8337  0.8337  0.7777  0.7777  0.6414  0.6414  0.5695  0.5695
  0.3932  0.3932  0.4466  0.4466  0.5054  0.2824  0.2824  0.4577  0.3420  0.3420
  0.4201  0.4201  0.3390  0.3390  0.3705  0.3705  0.3476  0.3777

  free energy =  -0.142948231615E+04  energy without entropy=  -0.142941862421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0777
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.3159: real time    3.3163
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4634: real time    3.4914

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.5782962E-03  (-0.7032714E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9291520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.1601  2.1601  1.6568  1.6568  1.4680  1.3069  1.3069  1.2085  1.2085  1.0308
  0.7170  0.7170  0.8652  0.8652  0.6967  0.6967  0.6762  0.6762  0.5622  0.5622
  0.4054  0.4054  0.4752  0.4752  0.4807  0.4807  0.3986  0.3986  0.2646  0.2646
  0.4301  0.4301  0.3366  0.3366  0.3202  0.3202  0.3728  0.3728  0.3609

  free energy =  -0.142948289445E+04  energy without entropy=  -0.142941920531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    663(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0741
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3687: real time    2.3690
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4453: real time    2.4694

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5991597E-04  (-0.8380556E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9291520 magnetization 

  free energy =  -0.142948295436E+04  energy without entropy=  -0.142941925113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.02998-17135.78490-17167.10929   -88.58372  -506.30055     6.58137
  Hartree  2528.42852  2625.35178  2544.22589   -95.02139  -415.44529     6.04915
  E(xc)   -3997.48660 -3998.86753 -3996.53932    -0.03720    -0.33937     3.43343
  Local    2391.98203  2227.52838  2339.12885   192.67032   924.52362   -26.31191
  n-local -2673.47446 -2673.47446 -2673.47446     0.00000     0.00000     0.00000
  augment  1410.08532  1410.08532  1410.08532     0.00000     0.00000     0.00000
  Kinetic 10520.56056 10520.04405 10520.91924    -0.19791    -9.08978    12.54707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.56609    -0.74883     1.60476     8.83009    -6.65137     2.29912
  in kB      -3.24356    -0.53194     1.13995     6.27252    -4.72485     1.63320
  external pressure =       -0.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     17.85 kB
  Total+kin.    15.690      17.220      20.636       7.202      -3.062       2.988


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.48295436 eV

  energy  without entropy=    -1429.41925113  energy(sigma->0) =    -1429.46171995
 
 d Force = 0.2427098E+00[ 0.117E+00, 0.369E+00]  d Energy = 0.2426822E+00 0.276E-04
 d Force = 0.8503125E+01[ 0.655E+01, 0.105E+02]  d Ewald  = 0.8502340E+01 0.786E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.482954  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.084267 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5197: real time    0.6463
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4617.28       4592.67

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.5653: real time   15.8915


--------------------------------------- Iteration    664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0919
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7672: real time    3.7676
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8949: real time    3.9510

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2787733E+00  (-0.5990490E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.9213296 magnetization 

  free energy =  -0.142976166779E+04  energy without entropy=  -0.142969621348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0644
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6009: real time    3.6014
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7413: real time    3.7622

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1047905E-01  (-0.1123206E-01)
 number of electron     896.0000269 magnetization 
 augmentation part      199.9164562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7555
  2.2463  2.0962  1.6102  1.6102  1.3312  1.3312  1.1878  1.1878  1.0091  1.0091
  0.6946  0.6946  0.7218  0.7218  0.6647  0.6647  0.6933  0.6933  0.5543  0.5543
  0.4215  0.4215  0.2642  0.3691  0.3691  0.2940  0.2940  0.4237  0.4237  0.3194
  0.3583  0.3583  0.4085  0.4085  0.4032  0.3833

  free energy =  -0.142977214684E+04  energy without entropy=  -0.142970679504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.1042
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3684: real time    3.3689
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5093: real time    3.5691

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5094375E-03  (-0.6578793E-03)
 number of electron     896.0000269 magnetization 
 augmentation part      199.9174440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  2.2289  2.0730  1.6191  1.6191  1.4084  1.3711  1.3711  1.1761  1.1761  0.7760
  0.7760  0.8411  0.7314  0.7314  0.7351  0.7351  0.6226  0.6226  0.6085  0.4969
  0.4969  0.4228  0.4228  0.2535  0.4377  0.4377  0.3743  0.3743  0.2977  0.2977
  0.3658  0.3658  0.3168  0.4124  0.4124  0.3536  0.3944

  free energy =  -0.142977265628E+04  energy without entropy=  -0.142970719251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    664(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0701
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.3581: real time    2.3588
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4230: real time    2.4553

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3762814E-04  (-0.9075000E-04)
 number of electron     896.0000269 magnetization 
 augmentation part      199.9174440 magnetization 

  free energy =  -0.142977269391E+04  energy without entropy=  -0.142970715212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0640: real time    0.0660
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.92897-17148.86448-17164.92097   -91.22984  -513.84429     1.52165
  Hartree  2527.60033  2615.66991  2547.11394   -95.80533  -422.75046     2.59684
  E(xc)   -3997.32536 -3998.46661 -3996.18810    -0.12283    -0.22665     3.47556
  Local    2390.06105  2249.08551  2333.24633   195.70181   939.25746   -17.94194
  n-local -2673.08820 -2673.08820 -2673.08820     0.00000     0.00000     0.00000
  augment  1410.15759  1410.15759  1410.15759     0.00000     0.00000     0.00000
  Kinetic 10519.53010 10519.04185 10519.81668     0.07225    -9.42854    12.69565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.62493    -2.09592     0.50579     8.61607    -6.99248     2.34775
  in kB      -3.99572    -1.48885     0.35929     6.12049    -4.96717     1.66774
  external pressure =       -1.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     17.03 kB
  Total+kin.    14.897      16.229      19.967       7.022      -3.219       3.094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.77269391 eV

  energy  without entropy=    -1429.70715212  energy(sigma->0) =    -1429.75084664
 
 d Force = 0.2894173E+00[ 0.160E+00, 0.419E+00]  d Energy = 0.2897395E+00-0.322E-03
 d Force = 0.8790987E+01[ 0.679E+01, 0.108E+02]  d Ewald  = 0.8790100E+01 0.887E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1301


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.772694  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.374006 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5304: real time    0.7092
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4615.03       4597.31

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time   15.5139: real time   16.0088


--------------------------------------- Iteration    665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0791
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8327: real time    3.8331
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9584: real time    4.0011

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3099861E+00  (-0.5844820E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.9076173 magnetization 

  free energy =  -0.143008264238E+04  energy without entropy=  -0.143001357144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6740: real time    3.6744
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8031: real time    3.8373

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9748382E-02  (-0.1046479E-01)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8982861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.2493  2.0475  1.6356  1.6356  1.5106  1.4221  1.4221  1.2550  1.2550  0.9473
  0.9473  0.7682  0.7682  0.8650  0.7343  0.7343  0.6593  0.6010  0.6010  0.4911
  0.4911  0.3645  0.3645  0.4397  0.4397  0.2733  0.2733  0.3173  0.3173  0.4511
  0.4511  0.4566  0.4224  0.4224  0.3319  0.3319  0.3660  0.3660  0.3940

  free energy =  -0.143009239077E+04  energy without entropy=  -0.143002369031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0794
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.2951: real time    3.2971
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4425: real time    3.4709

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4666661E-03  (-0.5752481E-03)
 number of electron     896.0000320 magnetization 
 augmentation part      199.9003737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.0744  2.0744  1.7535  1.7535  1.4527  1.4527  1.4129  1.4129  0.9945  0.9945
  0.8040  0.8040  0.6803  0.6803  0.6880  0.5849  0.4709  0.4709  0.4730  0.4730
  0.4964  0.4964  0.2626  0.2626  0.3981  0.3981  0.4020  0.4020  0.3287  0.3287
  0.3155  0.4104  0.4104  0.3575  0.3803

  free energy =  -0.143009285743E+04  energy without entropy=  -0.143002418881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    665(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3015: real time    2.3017
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3618: real time    2.3974

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5117513E-04  (-0.7335660E-04)
 number of electron     896.0000320 magnetization 
 augmentation part      199.9003737 magnetization 

  free energy =  -0.143009290861E+04  energy without entropy=  -0.143002420139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.80117-17160.51915-17163.20781   -94.30725  -520.45492    -4.07689
  Hartree  2526.53930  2606.15544  2549.94254   -96.80521  -429.11643    -1.48769
  E(xc)   -3997.12564 -3998.02081 -3995.80395    -0.17924    -0.10003     3.50535
  Local    2389.16445  2268.99780  2327.56933   199.23934   952.04982    -8.24245
  n-local -2672.59228 -2672.59228 -2672.59228     0.00000     0.00000     0.00000
  augment  1410.17677  1410.17677  1410.17677     0.00000     0.00000     0.00000
  Kinetic 10518.22147 10517.72978 10518.71349     0.36358    -9.77416    12.73614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.04857    -3.70392    -0.83337     8.31122    -7.39572     2.43446
  in kB      -5.00701    -2.63111    -0.59199     5.90394    -5.25361     1.72934
  external pressure =       -2.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     16.01 kB
  Total+kin.    13.828      15.079      19.108       6.812      -3.400       3.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.09290861 eV

  energy  without entropy=    -1430.02420139  energy(sigma->0) =    -1430.07000620
 
 d Force = 0.3202926E+00[ 0.187E+00, 0.454E+00]  d Energy = 0.3202147E+00 0.779E-04
 d Force = 0.8814830E+01[ 0.676E+01, 0.109E+02]  d Ewald  = 0.8813847E+01 0.983E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1453


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.092909  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.694221 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5309: real time    0.6437
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4619.25       4596.05

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
     LOOP+:  cpu time   15.5183: real time   15.8988


--------------------------------------- Iteration    666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0695
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7603: real time    3.7611
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8902: real time    3.9209

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3247775E+00  (-0.6014774E-02)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8873578 magnetization 

  free energy =  -0.143041763496E+04  energy without entropy=  -0.143034414654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0783
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6539: real time    3.6543
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7931: real time    3.8271

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9825785E-02  (-0.1062264E-01)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8805604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.0605  2.0605  1.7512  1.7512  1.6035  1.6035  1.4149  1.4149  0.9651  0.9651
  0.8806  0.8806  0.7077  0.7077  0.5705  0.5705  0.6545  0.6545  0.5350  0.5350
  0.4962  0.4962  0.5139  0.3992  0.3992  0.2886  0.2886  0.4086  0.4086  0.3099
  0.3099  0.3221  0.3804  0.3804  0.3629  0.3629  0.4001

  free energy =  -0.143042746075E+04  energy without entropy=  -0.143035381411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0493
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3985: real time    3.3988
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5287: real time    3.5477

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4138663E-03  (-0.6307686E-03)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8820679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.0673  2.0673  1.8396  1.8396  1.5516  1.4453  1.4453  1.2098  1.2098  0.9159
  0.9159  0.8183  0.7409  0.7409  0.6781  0.6781  0.5947  0.5947  0.4506  0.4506
  0.5568  0.4768  0.4768  0.2828  0.2828  0.4412  0.4412  0.3781  0.3781  0.2987
  0.2987  0.3943  0.3943  0.3277  0.3277  0.4194  0.3768  0.3768

  free energy =  -0.143042787461E+04  energy without entropy=  -0.143035461340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    666(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3267: real time    2.3270
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3882: real time    2.4209

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3208207E-04  (-0.7252155E-04)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8820679 magnetization 

  free energy =  -0.143042790669E+04  energy without entropy=  -0.143035460955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5558: real time    0.5562
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.56593-17170.62222-17161.91549   -97.76730  -526.08420   -10.10709
  Hartree  2524.75799  2597.50002  2552.54862   -97.71464  -434.79745    -6.00338
  E(xc)   -3996.88859 -3997.52699 -3995.38121    -0.20016     0.03717     3.52400
  Local    2389.83071  2286.50188  2322.36139   202.93142   963.16676     2.46964
  n-local -2671.99028 -2671.99028 -2671.99028     0.00000     0.00000     0.00000
  augment  1410.19371  1410.19371  1410.19371     0.00000     0.00000     0.00000
  Kinetic 10516.71616 10516.11261 10517.60980     0.60451   -10.12427    12.65635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.57771    -5.46275    -2.20493     7.85382    -7.80199     2.53952
  in kB      -6.09325    -3.88051    -1.56629     5.57903    -5.54220     1.80397
  external pressure =       -3.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     14.91 kB
  Total+kin.    12.668      13.850      18.203       6.524      -3.569       3.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.42790669 eV

  energy  without entropy=    -1430.35460955  energy(sigma->0) =    -1430.40347431
 
 d Force = 0.3353457E+00[ 0.198E+00, 0.473E+00]  d Energy = 0.3349981E+00 0.348E-03
 d Force = 0.8576727E+01[ 0.648E+01, 0.107E+02]  d Ewald  = 0.8575671E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1328


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.427907  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.029219 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.6362
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4621.64       4596.05

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.5390: real time   15.8886


--------------------------------------- Iteration    667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0575
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8260: real time    3.8263
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9517: real time    3.9736

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3242411E+00  (-0.6868554E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.8688241 magnetization 

  free energy =  -0.143075211567E+04  energy without entropy=  -0.143067232912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0687
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6572: real time    3.6577
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8220

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1045987E-01  (-0.1115887E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.8649813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.1311  2.0540  2.0540  1.5425  1.5425  1.2967  1.2033  1.2033  1.0395  1.0395
  0.7416  0.7416  0.7706  0.7706  0.6108  0.6108  0.5837  0.5837  0.3818  0.3818
  0.4352  0.4352  0.2428  0.4751  0.4751  0.2977  0.2977  0.2921  0.3653  0.3653
  0.4010  0.4010  0.3743  0.3950  0.3950

  free energy =  -0.143076257554E+04  energy without entropy=  -0.143068325743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0869
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4065: real time    3.4068
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5557: real time    3.5897

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5014133E-03  (-0.6400681E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.8644184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.1968  2.0819  2.0819  1.5682  1.5682  1.2991  1.2471  1.0753  1.0753  1.0666
  0.8757  0.8757  0.7616  0.7616  0.6195  0.6195  0.5781  0.5781  0.4722  0.4722
  0.2584  0.2584  0.3405  0.3405  0.3837  0.3837  0.4646  0.4646  0.2814  0.4107
  0.4107  0.3774  0.3774  0.4064  0.3457  0.3457

  free energy =  -0.143076307695E+04  energy without entropy=  -0.143068375288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    667(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3005: real time    2.3009
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3726: real time    2.3960

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1457566E-04  (-0.7970434E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.8644184 magnetization 

  free energy =  -0.143076309153E+04  energy without entropy=  -0.143068380900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.11624-17179.08820-17160.98777  -101.55863  -530.69695   -16.47945
  Hartree  2523.02373  2589.85506  2555.16478   -98.82988  -439.50508   -11.00543
  E(xc)   -3996.59229 -3996.97410 -3994.90377    -0.19589     0.17751     3.52883
  Local    2391.30299  2301.53530  2317.48933   207.01829   972.24748    14.18494
  n-local -2671.37197 -2671.37197 -2671.37197     0.00000     0.00000     0.00000
  augment  1410.26209  1410.26209  1410.26209     0.00000     0.00000     0.00000
  Kinetic 10515.10626 10514.34146 10516.58886     0.78712   -10.44599    12.46303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.01691    -7.07184    -3.38993     7.22101    -8.22304     2.69191
  in kB      -7.11560    -5.02354    -2.40807     5.12950    -5.84131     1.91222
  external pressure =       -4.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     13.91 kB
  Total+kin.    11.555      12.754      17.408       6.140      -3.737       3.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.76309153 eV

  energy  without entropy=    -1430.68380900  energy(sigma->0) =    -1430.73666402
 
 d Force = 0.3357662E+00[ 0.195E+00, 0.476E+00]  d Energy = 0.3351848E+00 0.581E-03
 d Force = 0.8089597E+01[ 0.595E+01, 0.102E+02]  d Ewald  = 0.8088495E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1155


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.763092  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.364404 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5287: real time    0.6326
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4623.19       4595.91

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.6178: real time   15.9238


--------------------------------------- Iteration    668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0260
     EDDAV:  cpu time    3.7692: real time    3.7695
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8954: real time    3.9234

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3110718E+00  (-0.7701406E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8552792 magnetization 

  free energy =  -0.143107414875E+04  energy without entropy=  -0.143098823206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0667
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6251: real time    3.6255
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7535: real time    3.7868

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1182379E-01  (-0.1253065E-01)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8483768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.2090  2.0467  2.0467  1.5484  1.5484  1.2711  1.2711  1.0989  1.0989  1.2149
  1.1335  1.1335  0.7997  0.6381  0.6381  0.6453  0.6453  0.5280  0.5280  0.6172
  0.3837  0.3837  0.3846  0.3846  0.2652  0.2652  0.4493  0.4493  0.2928  0.3172
  0.3515  0.3515  0.4695  0.4695  0.3730  0.3730  0.4130  0.4130

  free energy =  -0.143108597254E+04  energy without entropy=  -0.143099959789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4232: real time    3.4235
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.5785

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5172631E-03  (-0.7050542E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8485217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.2291  2.0341  2.0341  1.6610  1.6610  1.3851  1.3851  1.1348  1.1348  1.1708
  1.0884  1.0884  0.7773  0.7773  0.6954  0.6954  0.5924  0.5924  0.5627  0.5627
  0.3840  0.3840  0.2280  0.3933  0.3933  0.2856  0.2856  0.4563  0.4563  0.4055
  0.4055  0.4664  0.3546  0.3546  0.3978  0.3978  0.3851  0.3286  0.3286

  free energy =  -0.143108648980E+04  energy without entropy=  -0.143100054737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    668(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0619
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3990: real time    2.3993
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4701: real time    2.4891

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4447595E-04  (-0.8896663E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8485217 magnetization 

  free energy =  -0.143108653428E+04  energy without entropy=  -0.143100026911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17207.32451-17185.87510-17160.36579  -105.62758  -534.26884   -23.12611
  Hartree  2520.95636  2583.17339  2558.23046  -100.20486  -443.16724   -16.44680
  E(xc)   -3996.26778 -3996.39495 -3994.40216    -0.16050     0.31861     3.52442
  Local    2393.87036  2314.12773  2312.48324   211.61365   979.22186    26.78939
  n-local -2670.70576 -2670.70576 -2670.70576     0.00000     0.00000     0.00000
  augment  1410.34293  1410.34293  1410.34293     0.00000     0.00000     0.00000
  Kinetic 10513.36268 10512.41619 10515.55275     0.86536   -10.73435    12.16633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.39718    -8.54705    -4.49580     6.48607    -8.62996     2.90724
  in kB      -8.09608    -6.07147    -3.19363     4.60743    -6.13036     2.06518
  external pressure =       -5.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     12.97 kB
  Total+kin.    10.471      11.780      16.647       5.709      -3.889       3.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.08653428 eV

  energy  without entropy=    -1431.00026911  energy(sigma->0) =    -1431.05777922
 
 d Force = 0.3237818E+00[ 0.181E+00, 0.466E+00]  d Energy = 0.3234427E+00 0.339E-03
 d Force = 0.7374118E+01[ 0.519E+01, 0.956E+01]  d Ewald  = 0.7372990E+01 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1686


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.086534  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.687847 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5301: real time    0.7194
    FEWALD:  cpu time    0.0081: real time    0.0087

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4624.59       4594.50

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.6219: real time   16.0758


--------------------------------------- Iteration    669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0717
    SETDIJ:  cpu time    0.0252: real time    0.0261
     EDDAV:  cpu time    3.8053: real time    3.8057
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9314: real time    3.9679

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2891604E+00  (-0.8069987E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8354506 magnetization 

  free energy =  -0.143137565022E+04  energy without entropy=  -0.143128288384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0605
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7758: real time    3.8026

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1225747E-01  (-0.1310871E-01)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8262189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1421  2.0585  2.0585  1.5138  1.5138  1.4523  1.4523  1.3136  1.0824  1.0824
  0.8573  0.8573  0.7851  0.7851  0.6110  0.6110  0.5122  0.5122  0.4488  0.4488
  0.5224  0.5224  0.2737  0.2737  0.2783  0.2783  0.4243  0.4243  0.3598  0.3598
  0.4213  0.4213  0.4701  0.3461  0.3461  0.3792

  free energy =  -0.143138790769E+04  energy without entropy=  -0.143129533934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0828
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3855: real time    3.3857
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5160: real time    3.5637

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5130051E-03  (-0.7416610E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8270057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.1797  2.0652  2.0652  1.5102  1.5102  1.4950  1.4950  1.4650  0.8619  0.8619
  0.9677  0.9677  0.8773  0.8773  0.7671  0.7671  0.5413  0.5413  0.4839  0.4839
  0.4628  0.4628  0.2601  0.2601  0.2840  0.2840  0.4021  0.4021  0.3619  0.3619
  0.4664  0.4664  0.4093  0.4093  0.3419  0.3746  0.3837

  free energy =  -0.143138842069E+04  energy without entropy=  -0.143129591199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    669(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    2.5035: real time    2.5038
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5656: real time    2.6003

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.4271085E-04  (-0.9537864E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8270057 magnetization 

  free energy =  -0.143138846340E+04  energy without entropy=  -0.143129601506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.05088-17190.98257-17159.98788  -109.92012  -536.78659   -30.00184
  Hartree  2518.91440  2577.37947  2560.93410  -101.72303  -445.97838   -22.47652
  E(xc)   -3995.95275 -3995.82106 -3993.90881    -0.09214     0.45843     3.50337
  Local    2396.80331  2324.13215  2307.88811   216.53726   984.32584    40.35908
  n-local -2669.97954 -2669.97954 -2669.97954     0.00000     0.00000     0.00000
  augment  1410.34758  1410.34758  1410.34758     0.00000     0.00000     0.00000
  Kinetic 10511.53700 10510.39078 10514.48660     0.82378   -10.97962    11.79953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.01236   -10.16468    -5.85132     5.62575    -8.96031     3.18363
  in kB      -9.24343    -7.22056    -4.15653     3.99630    -6.36503     2.26151
  external pressure =       -6.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     11.87 kB
  Total+kin.     9.207      10.731      15.686       5.209      -3.987       3.514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.38846340 eV

  energy  without entropy=    -1431.29601506  energy(sigma->0) =    -1431.35764729
 
 d Force = 0.3020567E+00[ 0.158E+00, 0.446E+00]  d Energy = 0.3019291E+00 0.128E-03
 d Force = 0.6457143E+01[ 0.424E+01, 0.868E+01]  d Ewald  = 0.6456005E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.388463  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.989776 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5267: real time    0.6261
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4625.72       4596.89

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.7406: real time   16.1208


--------------------------------------- Iteration    670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0586
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7459: real time    3.7463
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8708: real time    3.8942

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2615327E+00  (-0.7699014E-02)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8099617 magnetization 

  free energy =  -0.143164995343E+04  energy without entropy=  -0.143155251993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0755
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6319: real time    3.6322
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7678: real time    3.8022

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1195717E-01  (-0.1272474E-01)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8053381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1110  2.1110  2.0971  1.5873  1.5873  1.5451  1.5451  1.4518  1.1340  1.1340
  0.8373  0.8373  0.9372  0.9372  0.8069  0.8069  0.7039  0.5622  0.5622  0.4954
  0.4954  0.4540  0.4540  0.4700  0.4700  0.4087  0.4087  0.2826  0.2826  0.2897
  0.2897  0.4022  0.4022  0.3584  0.3584  0.3303  0.3409  0.4114  0.3859

  free energy =  -0.143166191060E+04  energy without entropy=  -0.143156477839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0615
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.4423: real time    3.4427
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5778: real time    3.6002

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5376886E-03  (-0.7194793E-03)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8049420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.0788  1.9909  1.9909  1.6564  1.6564  1.5820  1.5820  0.9904  0.9904  0.9801
  0.9801  0.7164  0.7164  0.7639  0.7639  0.7675  0.5476  0.5476  0.4829  0.4275
  0.4275  0.4081  0.4081  0.2679  0.2679  0.3841  0.3841  0.3984  0.3984  0.4112
  0.3360  0.3360  0.3210  0.3210  0.3732

  free energy =  -0.143166244829E+04  energy without entropy=  -0.143156523225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    670(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0866
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    2.4311: real time    2.4337
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5125: real time    2.5493

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4850791E-04  (-0.8478170E-04)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8049420 magnetization 

  free energy =  -0.143166249680E+04  energy without entropy=  -0.143156526226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5557: real time    0.5561
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.14851-17194.44930-17159.79338  -114.38339  -538.24786   -37.08689
  Hartree  2516.83284  2571.90101  2563.66386  -103.40992  -447.85005   -28.65864
  E(xc)   -3995.63172 -3995.24903 -3993.41011     0.00005     0.59080     3.45804
  Local    2400.09434  2332.15142  2303.33021   221.79541   987.39470    54.35864
  n-local -2669.32722 -2669.32722 -2669.32722     0.00000     0.00000     0.00000
  augment  1410.31144  1410.31144  1410.31144     0.00000     0.00000     0.00000
  Kinetic 10509.75826 10508.42380 10513.44660     0.67270   -11.14148    11.43389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.74204   -11.86935    -7.41008     4.67485    -9.25390     3.50504
  in kB     -10.47213    -8.43149    -5.26381     3.32082    -6.57358     2.48983
  external pressure =       -8.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     10.69 kB
  Total+kin.     7.852       9.646      14.560       4.661      -4.063       3.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.66249680 eV

  energy  without entropy=    -1431.56526226  energy(sigma->0) =    -1431.63008528
 
 d Force = 0.2744074E+00[ 0.131E+00, 0.418E+00]  d Energy = 0.2740334E+00 0.374E-03
 d Force = 0.5371044E+01[ 0.312E+01, 0.762E+01]  d Ewald  = 0.5369930E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.662497  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.263809 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5300: real time    0.6296
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4624.45       4597.73

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6614: real time   15.9784


--------------------------------------- Iteration    671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0881
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.8077: real time    3.8081
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9313: real time    3.9852

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2308318E+00  (-0.8012409E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7894929 magnetization 

  free energy =  -0.143189328008E+04  energy without entropy=  -0.143179445240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0671
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6230: real time    3.6234
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7505: real time    3.7841

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1138603E-01  (-0.1202463E-01)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7844449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  1.9934  1.9755  1.9755  1.7778  1.7778  1.5976  1.5976  1.1285  1.1285  0.9269
  0.9269  0.8730  0.8730  0.8178  0.7085  0.7085  0.6538  0.6538  0.4714  0.4714
  0.3918  0.3918  0.4155  0.4155  0.4995  0.2858  0.2858  0.3284  0.3284  0.2941
  0.4137  0.4137  0.3272  0.4493  0.4051  0.4051  0.3620

  free energy =  -0.143190466611E+04  energy without entropy=  -0.143180558526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0627
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5368: real time    3.5372
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6710: real time    3.6948

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4876737E-03  (-0.7337628E-03)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7851989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.0000  1.9196  1.9196  1.8450  1.8450  1.5764  1.5764  1.1943  1.1943  0.9188
  0.9188  0.8947  0.8947  0.7019  0.7019  0.8096  0.6679  0.6679  0.4710  0.4710
  0.2780  0.2780  0.4045  0.4045  0.4556  0.4556  0.3819  0.3819  0.3854  0.3854
  0.3327  0.3327  0.3207  0.3207  0.4430  0.4430  0.4114  0.3694

  free energy =  -0.143190515378E+04  energy without entropy=  -0.143180609029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    671(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0750
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4012: real time    2.4014
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4761: real time    2.5038

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2625466E-04  (-0.8948842E-04)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7851989 magnetization 

  free energy =  -0.143190518004E+04  energy without entropy=  -0.143180605795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5557: real time    0.5558
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.47153-17196.34682-17159.72118  -118.96836  -538.66307   -44.38156
  Hartree  2514.56709  2568.02197  2566.78903  -105.29211  -448.82928   -35.16685
  E(xc)   -3995.30534 -3994.68819 -3992.90785     0.10968     0.71066     3.39681
  Local    2404.00180  2337.17107  2298.68126   227.35031   988.53209    68.96713
  n-local -2668.78502 -2668.78502 -2668.78502     0.00000     0.00000     0.00000
  augment  1410.27157  1410.27157  1410.27157     0.00000     0.00000     0.00000
  Kinetic 10508.00875 10506.57101 10512.43906     0.45329   -11.20588    11.07774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.34415   -13.41588    -8.86462     3.65281    -9.45547     3.89326
  in kB     -11.61020    -9.53008    -6.29705     2.59480    -6.71677     2.76561
  external pressure =       -9.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      9.59 kB
  Total+kin.     6.580       8.696      13.490       4.075      -4.085       3.776


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.90518004 eV

  energy  without entropy=    -1431.80605795  energy(sigma->0) =    -1431.87213934
 
 d Force = 0.2433418E+00[ 0.100E+00, 0.387E+00]  d Energy = 0.2426832E+00 0.659E-03
 d Force = 0.4149684E+01[ 0.188E+01, 0.642E+01]  d Ewald  = 0.4148615E+01 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1283


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.905180  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.506493 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5272: real time    0.6283
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4626.00       4591.83

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7736: real time   16.1285


--------------------------------------- Iteration    672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0736
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7362: real time    3.7366
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8657: real time    3.9005

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2005382E+00  (-0.6167924E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.7698284 magnetization 

  free energy =  -0.143210569203E+04  energy without entropy=  -0.143200791401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0925
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6579: real time    3.6583
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8042: real time    3.8456

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8850512E-02  (-0.9493782E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.7651291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1185  2.1185  1.8007  1.8007  1.8206  1.4200  1.1756  1.1756  0.8817  0.8817
  0.7077  0.7077  0.8669  0.8669  0.7796  0.6372  0.6372  0.4040  0.4040  0.5595
  0.5398  0.4548  0.4548  0.2676  0.2676  0.3899  0.3899  0.3316  0.3316  0.4301
  0.3832  0.3832  0.3791  0.3404  0.3404

  free energy =  -0.143211454254E+04  energy without entropy=  -0.143201688822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0717
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3783: real time    3.3786
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5209: real time    3.5439

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3662633E-03  (-0.5691154E-03)
 number of electron     895.9999768 magnetization 
 augmentation part      199.7645078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1269  2.1269  1.8423  1.8423  1.7433  1.4577  1.1864  1.1864  0.9797  0.9797
  0.7157  0.7157  0.8583  0.8583  0.7773  0.6571  0.6571  0.6268  0.4144  0.4144
  0.5092  0.5092  0.3197  0.3197  0.2628  0.2628  0.4353  0.4353  0.4001  0.4001
  0.4327  0.3837  0.3837  0.3569  0.3569  0.3284

  free energy =  -0.143211490881E+04  energy without entropy=  -0.143201721468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    672(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3551: real time    2.3553
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4170: real time    2.4452

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2612215E-04  (-0.7502869E-04)
 number of electron     895.9999768 magnetization 
 augmentation part      199.7645078 magnetization 

  free energy =  -0.143211493493E+04  energy without entropy=  -0.143201729328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0713: real time    0.0713
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.88274-17196.77038-17159.70988  -123.63366  -538.05297   -51.90425
  Hartree  2512.81872  2564.96673  2570.12386  -107.33356  -449.19683   -42.11355
  E(xc)   -3994.98417 -3994.14854 -3992.41349     0.23327     0.81347     3.32144
  Local    2407.56091  2339.98891  2293.94271   233.15841   988.05327    84.31224
  n-local -2668.34365 -2668.34365 -2668.34365     0.00000     0.00000     0.00000
  augment  1410.22492  1410.22492  1410.22492     0.00000     0.00000     0.00000
  Kinetic 10506.34125 10504.86841 10511.48009     0.18284   -11.14922    10.76159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.89625   -14.84508   -10.32691     2.60730    -9.53229     4.37748
  in kB     -12.71275   -10.54532    -7.33581     1.85212    -6.77134     3.10958
  external pressure =      -10.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      8.53 kB
  Total+kin.     5.336       7.851      12.399       3.481      -4.034       3.980


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.11493493 eV

  energy  without entropy=    -1432.01729328  energy(sigma->0) =    -1432.08238771
 
 d Force = 0.2104267E+00[ 0.685E-01, 0.352E+00]  d Energy = 0.2097549E+00 0.672E-03
 d Force = 0.2824463E+01[ 0.531E+00, 0.512E+01]  d Ewald  = 0.2823482E+01 0.981E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1454


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.114935  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.716248 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5264: real time    0.6172
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4629.09       4588.17

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5452: real time   16.0308


--------------------------------------- Iteration    673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7688: real time    3.7692
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9237

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1685300E+00  (-0.4886336E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7504404 magnetization 

  free energy =  -0.143228343879E+04  energy without entropy=  -0.143219044115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0966
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6607: real time    3.6610
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8523

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8054409E-02  (-0.8708357E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7479406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.0967  2.0967  1.8388  1.8388  1.7805  1.4767  1.2268  1.2268  1.0724  1.0724
  0.7065  0.7065  0.8791  0.8273  0.8273  0.7971  0.6576  0.6576  0.5487  0.5487
  0.4094  0.4094  0.2517  0.2842  0.2842  0.3422  0.3422  0.4055  0.4055  0.4717
  0.4717  0.3391  0.3391  0.3956  0.3956  0.4324  0.3726  0.3994

  free energy =  -0.143229149320E+04  energy without entropy=  -0.143219839261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0985
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4515: real time    3.4518
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6055: real time    3.6460

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3241909E-03  (-0.5123148E-03)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7472092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.0805  2.0805  1.9760  1.8096  1.8096  1.4992  1.2455  1.2455  1.1520  1.1520
  0.8574  0.8574  0.7542  0.7542  0.7066  0.7066  0.7770  0.5515  0.5515  0.5878
  0.5878  0.5926  0.4017  0.4017  0.2532  0.2698  0.2698  0.3369  0.3369  0.3811
  0.3811  0.4185  0.4185  0.3994  0.3994  0.4357  0.3366  0.3715  0.3935

  free energy =  -0.143229181739E+04  energy without entropy=  -0.143219902979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    673(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0658
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1753: real time    2.1755
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2438: real time    2.2670

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2447741E-04  (-0.5723037E-04)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7472092 magnetization 

  free energy =  -0.143229184187E+04  energy without entropy=  -0.143219905413E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5614: real time    0.5615
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.25392-17195.83405-17159.69629  -128.34602  -536.44968   -59.68867
  Hartree  2511.44802  2562.89753  2573.29499  -109.49169  -448.65073   -49.30502
  E(xc)   -3994.66755 -3993.63390 -3991.92567     0.36256     0.89976     3.22329
  Local    2410.81775  2340.57106  2289.51520   239.13126   985.68312   100.13979
  n-local -2668.05718 -2668.05718 -2668.05718     0.00000     0.00000     0.00000
  augment  1410.18338  1410.18338  1410.18338     0.00000     0.00000     0.00000
  Kinetic 10504.76854 10503.37055 10510.60225    -0.09270   -10.95233    10.52575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.39245   -16.13410   -11.71480     1.56341    -9.46986     4.89514
  in kB     -13.77559   -11.46099    -8.32170     1.11058    -6.72700     3.47730
  external pressure =      -11.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.53 kB
  Total+kin.     4.127       7.123      11.348       2.890      -3.905       4.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29184187 eV

  energy  without entropy=    -1432.19905413  energy(sigma->0) =    -1432.26091262
 
 d Force = 0.1776174E+00[ 0.367E-01, 0.319E+00]  d Energy = 0.1769069E+00 0.710E-03
 d Force = 0.1422376E+01[-0.887E+00, 0.373E+01]  d Ewald  = 0.1421486E+01 0.889E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.291842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.893154 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5286: real time    0.6440
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4626.00       4587.61

    ORTHCH:  cpu time    0.2635: real time    0.2635
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4790: real time   15.8514


--------------------------------------- Iteration    674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0601
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7305: real time    3.7310
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8800

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1373514E+00  (-0.4341020E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7345953 magnetization 

  free energy =  -0.143242916874E+04  energy without entropy=  -0.143234391439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0704
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6804: real time    3.6819
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8225: real time    3.8467

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7171431E-02  (-0.7853553E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7297862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.2081  2.0294  1.9367  1.9367  1.5530  1.3299  1.3299  1.1846  0.9094  0.9094
  0.9096  0.6746  0.6746  0.8518  0.6689  0.6689  0.7300  0.5330  0.5330  0.4262
  0.4262  0.4985  0.4459  0.4459  0.3705  0.3705  0.2605  0.2605  0.3095  0.3095
  0.3948  0.3948  0.3174  0.3540  0.3540  0.3549

  free energy =  -0.143243634018E+04  energy without entropy=  -0.143235092841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0594: real time    0.0841
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3603: real time    3.3606
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5142: real time    3.5404

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2974223E-03  (-0.4394056E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7305460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.2088  2.0630  1.9101  1.9101  1.6314  1.3432  1.3432  1.1947  0.9343  0.9343
  0.9760  0.6455  0.6455  0.7056  0.7056  0.7710  0.6830  0.6515  0.6515  0.5088
  0.5088  0.4189  0.4189  0.2405  0.3693  0.3693  0.3080  0.3080  0.4183  0.4183
  0.2847  0.3893  0.3893  0.3168  0.3538  0.3538  0.3632

  free energy =  -0.143243663760E+04  energy without entropy=  -0.143235113592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    674(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0611: real time    0.0834
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1515: real time    2.1518
       DOS:  cpu time    0.0018: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    2.2392: real time    2.2653

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2861163E-04  (-0.5006366E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7305460 magnetization 

  free energy =  -0.143243666621E+04  energy without entropy=  -0.143235117928E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5578: real time    0.5579
    STRESS:  cpu time    0.2041: real time    0.2042
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.47137-17193.66289-17159.62211  -133.08316  -533.89540   -67.77906
  Hartree  2510.34346  2561.27691  2576.80082  -111.96683  -447.51219   -56.79489
  E(xc)   -3994.35813 -3993.15152 -3991.45290     0.49106     0.96620     3.10842
  Local    2413.73989  2339.55901  2284.77785   245.47410   981.81881   116.54834
  n-local -2667.93724 -2667.93724 -2667.93724     0.00000     0.00000     0.00000
  augment  1410.14716  1410.14716  1410.14716     0.00000     0.00000     0.00000
  Kinetic 10503.31901 10502.12383 10509.87290    -0.34134   -10.61227    10.38869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.84869   -17.27622   -13.04500     0.57384    -9.23485     5.47150
  in kB     -14.81004   -12.27231    -9.26662     0.40764    -6.56005     3.88672
  external pressure =      -12.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      6.59 kB
  Total+kin.     2.942       6.516      10.326       2.338      -3.679       4.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.43666621 eV

  energy  without entropy=    -1432.35117928  energy(sigma->0) =    -1432.40817057
 
 d Force = 0.1455233E+00[ 0.550E-02, 0.286E+00]  d Energy = 0.1448243E+00 0.699E-03
 d Force =-0.2696201E-01[-0.235E+01, 0.229E+01]  d Ewald  =-0.2773059E-01 0.769E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.436666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.037979 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5270: real time    0.5854
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4626.70       4587.19

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3690: real time   15.6376


--------------------------------------- Iteration    675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0569
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7587: real time    3.7591
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8849: real time    3.9065

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1057596E+00  (-0.4891709E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7203731 magnetization 

  free energy =  -0.143254239715E+04  energy without entropy=  -0.143246499480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0635
    SETDIJ:  cpu time    0.0249: real time    0.0255
     EDDAV:  cpu time    3.6795: real time    3.6798
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0618
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8132: real time    3.8406

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8562624E-02  (-0.9197436E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7180844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.2047  2.1114  2.0359  1.7192  1.7192  1.3538  1.3538  1.2071  1.0023  1.0023
  1.0366  0.7190  0.7190  0.7849  0.7849  0.6969  0.6969  0.6835  0.6835  0.5415
  0.5415  0.4197  0.4197  0.2339  0.4845  0.3769  0.3769  0.2892  0.2892  0.4257
  0.4257  0.4077  0.4077  0.3033  0.3377  0.3377  0.3640  0.3506  0.3506

  free energy =  -0.143255095977E+04  energy without entropy=  -0.143247363295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.1189
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4411: real time    3.4414
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5942: real time    3.6552

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3764196E-03  (-0.5070593E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7181879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.2746  2.2423  1.8951  1.8951  1.4041  1.4041  1.2190  0.9290  0.9290  0.8768
  0.8768  0.7091  0.7091  0.7356  0.6390  0.6390  0.5678  0.5678  0.4305  0.4305
  0.4747  0.4747  0.4977  0.4610  0.4610  0.2502  0.2502  0.3067  0.3067  0.3514
  0.3514  0.3753  0.3753  0.3840  0.3410

  free energy =  -0.143255133619E+04  energy without entropy=  -0.143247399283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    675(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2855: real time    2.2859
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3594: real time    2.3805

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3346844E-04  (-0.5776462E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7181879 magnetization 

  free energy =  -0.143255136966E+04  energy without entropy=  -0.143247409580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.43598-17190.38944-17159.43161  -137.83563  -530.44179   -76.22623
  Hartree  2509.69055  2560.99116  2580.09945  -114.74735  -445.70069   -64.55226
  E(xc)   -3994.05469 -3992.70889 -3990.99834     0.61910     1.01407     2.97772
  Local    2416.13511  2336.22652  2280.36583   252.19403   976.42746   133.53230
  n-local -2667.98384 -2667.98384 -2667.98384     0.00000     0.00000     0.00000
  augment  1410.12861  1410.12861  1410.12861     0.00000     0.00000     0.00000
  Kinetic 10501.94646 10501.15607 10509.27598    -0.56164   -10.14252    10.34949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.20526   -18.21129   -14.17539    -0.33149    -8.84347     6.08101
  in kB     -15.77369   -12.93654   -10.06960    -0.23547    -6.28203     4.31970
  external pressure =      -12.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.78 kB
  Total+kin.     1.826       6.070       9.434       1.842      -3.370       4.752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.55136966 eV

  energy  without entropy=    -1432.47409580  energy(sigma->0) =    -1432.52561171
 
 d Force = 0.1150581E+00[-0.237E-01, 0.254E+00]  d Energy = 0.1147035E+00 0.355E-03
 d Force =-0.1498888E+01[-0.383E+01, 0.831E+00]  d Ewald  =-0.1499522E+01 0.634E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1365


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.551370  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.152682 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5283: real time    0.5880
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4631.77       4583.67

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6129: real time   15.9162


--------------------------------------- Iteration    676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7770: real time    3.7774
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9035: real time    3.9343

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7596658E-01  (-0.6039796E-02)
 number of electron     895.9999988 magnetization 
 augmentation part      199.7080494 magnetization 

  free energy =  -0.143262730277E+04  energy without entropy=  -0.143255768559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0844
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6511: real time    3.6515
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7986: real time    3.8287

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1024897E-01  (-0.1093379E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7029481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.2533  2.2533  1.9286  1.9286  1.4559  1.4559  1.3099  1.0826  1.0168  1.0168
  0.8694  0.8694  0.7581  0.7581  0.6511  0.6511  0.5542  0.5542  0.5630  0.5630
  0.4271  0.4271  0.2558  0.2558  0.5030  0.4228  0.4228  0.4620  0.4620  0.2957
  0.3511  0.3511  0.3393  0.3393  0.3886  0.3625  0.3625

  free energy =  -0.143263755173E+04  energy without entropy=  -0.143256784155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0738
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.4873: real time    3.4877
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6177: real time    3.6558

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4592452E-03  (-0.6215992E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7031922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.2258  2.2258  1.9590  1.9590  1.4581  1.4581  1.3210  1.1899  1.0280  1.0280
  0.8641  0.8641  0.7432  0.7432  0.6409  0.6409  0.5452  0.5452  0.6177  0.6177
  0.4251  0.4251  0.4939  0.4939  0.5083  0.5083  0.2415  0.2898  0.2898  0.3975
  0.3975  0.3508  0.3508  0.3273  0.3273  0.3856  0.3643  0.3643

  free energy =  -0.143263801098E+04  energy without entropy=  -0.143256841861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    676(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0590
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3196: real time    2.3198
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3912: real time    2.4071

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4762613E-04  (-0.7027615E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7031922 magnetization 

  free energy =  -0.143263805861E+04  energy without entropy=  -0.143256849593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.06354-17186.14595-17159.07532  -142.60653  -526.15000   -85.08503
  Hartree  2509.39651  2561.43012  2583.61359  -117.70935  -443.41325   -72.55093
  E(xc)   -3993.77183 -3992.32118 -3990.57701     0.74045     1.04316     2.83317
  Local    2417.86250  2331.19213  2275.61611   259.19760   969.80107   151.10326
  n-local -2668.16429 -2668.16429 -2668.16429     0.00000     0.00000     0.00000
  augment  1410.07117  1410.07117  1410.07117     0.00000     0.00000     0.00000
  Kinetic 10500.65312 10500.51183 10508.83713    -0.72152    -9.57326    10.40563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.64782   -19.05765   -15.31009    -1.09935    -8.29228     6.70610
  in kB     -16.79842   -13.53776   -10.87565    -0.78093    -5.89049     4.76373
  external pressure =      -13.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.96 kB
  Total+kin.     0.649       5.698       8.531       1.434      -2.977       5.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63805861 eV

  energy  without entropy=    -1432.56849593  energy(sigma->0) =    -1432.61487105
 
 d Force = 0.8696881E-01[-0.507E-01, 0.225E+00]  d Energy = 0.8668895E-01 0.280E-03
 d Force =-0.2971416E+01[-0.531E+01,-0.637E+00]  d Ewald  =-0.2971933E+01 0.516E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.638059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.239371 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5317: real time    0.7250
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4635.84       4581.14

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6602: real time   16.0793


--------------------------------------- Iteration    677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0563
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7794: real time    3.7798
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9051: real time    3.9254

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5205213E-01  (-0.4681442E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6921027 magnetization 

  free energy =  -0.143269006311E+04  energy without entropy=  -0.143262652993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0592
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6499: real time    3.6502
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8043

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9063670E-02  (-0.9726475E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6909448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.2145  2.2145  1.6361  1.6361  1.5169  1.4427  1.4427  1.0721  1.0721  0.8660
  0.8660  0.6558  0.6558  0.7731  0.7731  0.5403  0.5403  0.6218  0.6218  0.2114
  0.4522  0.4522  0.4503  0.4503  0.4828  0.3260  0.3260  0.3557  0.3557  0.2989
  0.3090  0.3825  0.3825  0.3463  0.3463

  free energy =  -0.143269912678E+04  energy without entropy=  -0.143263568139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0598
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4626: real time    3.4629
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5887: real time    3.6163

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4387130E-03  (-0.5482461E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6908391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.2222  2.2222  1.6239  1.6239  1.6481  1.4409  1.4409  1.0610  1.0610  0.9027
  0.9027  0.6678  0.6678  0.7353  0.7212  0.7212  0.5439  0.5439  0.5332  0.5332
  0.1911  0.4449  0.4449  0.5294  0.5116  0.3482  0.3482  0.3614  0.3614  0.3892
  0.3892  0.3015  0.3265  0.3265  0.3466  0.3466

  free energy =  -0.143269956549E+04  energy without entropy=  -0.143263603743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    677(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2882: real time    2.2885
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3494: real time    2.3785

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4090637E-04  (-0.6459228E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6908391 magnetization 

  free energy =  -0.143269960640E+04  energy without entropy=  -0.143263609071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.28747-17181.06618-17158.50812  -147.40945  -521.09104   -94.41038
  Hartree  2509.74919  2562.40710  2587.29402  -121.00170  -440.66801   -80.87723
  E(xc)   -3993.51259 -3991.99988 -3990.19883     0.85020     1.05359     2.67918
  Local    2418.63975  2324.80208  2270.60759   266.64610   962.02569   169.40248
  n-local -2668.46226 -2668.46226 -2668.46226     0.00000     0.00000     0.00000
  augment  1409.97105  1409.97105  1409.97105     0.00000     0.00000     0.00000
  Kinetic 10499.36400 10500.18944 10508.51902    -0.82160    -8.92017    10.54279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.16981   -19.79013   -16.40901    -1.73646    -7.59994     7.33685
  in kB     -17.87958   -14.05808   -11.65627    -1.23351    -5.39868     5.21179
  external pressure =      -14.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.16 kB
  Total+kin.    -0.584       5.417       7.644       1.107      -2.517       5.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.69960640 eV

  energy  without entropy=    -1432.63609071  energy(sigma->0) =    -1432.67843450
 
 d Force = 0.6184336E-01[-0.743E-01, 0.198E+00]  d Energy = 0.6154780E-01 0.296E-03
 d Force =-0.4422419E+01[-0.676E+01,-0.209E+01]  d Ewald  =-0.4422812E+01 0.393E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1485


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.699606  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.300919 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5306: real time    0.6469
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4637.81       4580.72

    ORTHCH:  cpu time    0.2600: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5879: real time   15.9120


--------------------------------------- Iteration    678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1032
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7413: real time    3.7424
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8652: real time    3.9342

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2992727E-01  (-0.4420034E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      199.6806169 magnetization 

  free energy =  -0.143272949277E+04  energy without entropy=  -0.143267008336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6801: real time    3.6804
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0601
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8198: real time    3.8387

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8712761E-02  (-0.9351326E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      199.6815958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.2620  2.0859  1.8454  1.6646  1.6646  1.4521  1.4521  1.0984  1.0984  0.9532
  0.9532  0.7493  0.7493  0.5639  0.5639  0.7170  0.7170  0.7165  0.5774  0.5774
  0.2044  0.5174  0.5174  0.4733  0.4733  0.4261  0.4261  0.2830  0.3219  0.3219
  0.3434  0.3434  0.3629  0.3629  0.3837  0.3837  0.3361  0.3591

  free energy =  -0.143273820553E+04  energy without entropy=  -0.143267857805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4582: real time    3.4586
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5975: real time    3.6181

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3693169E-03  (-0.5318898E-03)
 number of electron     896.0000002 magnetization 
 augmentation part      199.6805113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.2587  2.0552  1.7495  1.7495  1.7753  1.4528  1.4528  1.1420  1.1420  0.9380
  0.9380  0.7370  0.7370  0.6174  0.6174  0.7155  0.7155  0.7175  0.5865  0.5865
  0.2047  0.5186  0.5186  0.4103  0.4103  0.4867  0.4867  0.3712  0.3712  0.3629
  0.3629  0.2857  0.3198  0.3198  0.4101  0.4101  0.3262  0.3587  0.3667

  free energy =  -0.143273857485E+04  energy without entropy=  -0.143267906499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    678(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2874: real time    2.2877
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3491: real time    2.3828

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4220343E-04  (-0.6017993E-04)
 number of electron     896.0000002 magnetization 
 augmentation part      199.6805113 magnetization 

  free energy =  -0.143273861705E+04  energy without entropy=  -0.143267906131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2068: real time    0.2068
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0428: real time    0.0428
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.05639-17175.27948-17157.68956  -152.26820  -515.34263  -104.25411
  Hartree  2510.37829  2564.45266  2591.28379  -124.68835  -437.53093   -89.42475
  E(xc)   -3993.26353 -3991.72394 -3989.84942     0.94757     1.04961     2.52184
  Local    2418.81119  2316.71578  2265.20349   274.65023   953.26235   188.37984
  n-local -2668.92052 -2668.92052 -2668.92052     0.00000     0.00000     0.00000
  augment  1409.88249  1409.88249  1409.88249     0.00000     0.00000     0.00000
  Kinetic 10498.14803 10500.22417 10508.39518    -0.86348    -8.21762    10.72889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.65193   -20.28034   -17.32602    -2.22223    -6.77922     7.95172
  in kB     -18.93242   -14.40631   -12.30768    -1.57858    -4.81568     5.64857
  external pressure =      -15.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.47 kB
  Total+kin.    -1.785       5.315       6.879       0.872      -1.997       5.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.73861705 eV

  energy  without entropy=    -1432.67906131  energy(sigma->0) =    -1432.71876514
 
 d Force = 0.3943225E-01[-0.961E-01, 0.175E+00]  d Energy = 0.3901065E-01 0.422E-03
 d Force =-0.5836018E+01[-0.817E+01,-0.350E+01]  d Ewald  =-0.5836294E+01 0.276E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.738617  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.339930 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5324: real time    0.6185
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4638.38       4579.45

    ORTHCH:  cpu time    0.2596: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5918: real time   15.9084


--------------------------------------- Iteration    679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6929: real time    3.6932
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8175: real time    3.8539

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9274016E-02  (-0.5156893E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6741571 magnetization 

  free energy =  -0.143274784886E+04  energy without entropy=  -0.143268987409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0914
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6624: real time    3.6627
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8491

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9348219E-02  (-0.1000300E-01)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6706080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.2500  2.1180  1.9418  1.7625  1.3527  1.3527  1.2113  1.1666  1.1666  0.8248
  0.8248  0.8041  0.8041  0.5324  0.5324  0.6799  0.6799  0.6772  0.4819  0.4819
  0.5310  0.5310  0.3302  0.3302  0.2713  0.2713  0.4803  0.4803  0.4158  0.4158
  0.4228  0.4228  0.3352  0.3643  0.3643  0.4004

  free energy =  -0.143275719708E+04  energy without entropy=  -0.143269911692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0866
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4444: real time    3.4447
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5803: real time    3.6269

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3926804E-03  (-0.6103651E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6711305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.2397  2.0301  2.0301  1.7812  1.3542  1.3542  1.2258  1.1647  1.1647  0.8333
  0.8333  0.8748  0.8748  0.5798  0.5798  0.5804  0.5804  0.6857  0.6857  0.4700
  0.4700  0.2937  0.2937  0.5477  0.5477  0.2685  0.2685  0.4636  0.4636  0.4035
  0.4035  0.2999  0.3703  0.3703  0.3835  0.3835  0.3638

  free energy =  -0.143275758976E+04  energy without entropy=  -0.143269969419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    679(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3439: real time    2.3442
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4213: real time    2.4461

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4229751E-04  (-0.7549022E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6711305 magnetization 

  free energy =  -0.143275763206E+04  energy without entropy=  -0.143269972276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0670: real time    0.0671
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0640: real time    0.0652
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.33568-17168.91090-17156.58374  -157.21404  -508.98823  -114.66269
  Hartree  2511.79229  2566.92456  2595.37361  -128.53294  -434.09051   -98.27751
  E(xc)   -3993.02757 -3991.50178 -3989.52981     1.03226     1.03166     2.36077
  Local    2417.84593  2307.69429  2259.61990   283.01154   943.69891   208.13047
  n-local -2669.47385 -2669.47385 -2669.47385     0.00000     0.00000     0.00000
  augment  1409.79896  1409.79896  1409.79896     0.00000     0.00000     0.00000
  Kinetic 10496.97386 10500.59265 10508.36689    -0.84105    -7.49349    10.94014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.05754   -20.50755   -18.05952    -2.54424    -5.84167     8.49118
  in kB     -19.93090   -14.56770   -12.82873    -1.80732    -4.14968     6.03178
  external pressure =      -15.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.90 kB
  Total+kin.    -2.926       5.403       6.235       0.733      -1.425       5.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75763206 eV

  energy  without entropy=    -1432.69972276  energy(sigma->0) =    -1432.73832896
 
 d Force = 0.1936964E-01[-0.115E+00, 0.154E+00]  d Energy = 0.1901501E-01 0.355E-03
 d Force =-0.7194756E+01[-0.953E+01,-0.486E+01]  d Ewald  =-0.7194945E+01 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.757632  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.358945 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5350: real time    0.7535
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4638.09       4579.88

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5696: real time   16.0811


--------------------------------------- Iteration    680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0739
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7098: real time    3.7103
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8406: real time    3.8768

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7509104E-02  (-0.4671918E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6654713 magnetization 

  free energy =  -0.143275008066E+04  energy without entropy=  -0.143269221846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6024: real time    3.6031
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7344: real time    3.7675

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8810887E-02  (-0.9491556E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6630071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.1738  2.1738  1.9725  1.8680  1.3804  1.3804  1.2776  1.1781  1.1781  0.9097
  0.8804  0.8804  0.8073  0.8073  0.6855  0.6855  0.7417  0.7417  0.5408  0.5408
  0.4620  0.4620  0.3191  0.3191  0.2434  0.2701  0.2701  0.5222  0.4892  0.4892
  0.4123  0.4123  0.4395  0.4395  0.4365  0.3523  0.3523  0.3731  0.3731

  free energy =  -0.143275889155E+04  energy without entropy=  -0.143270083417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3645: real time    3.3648
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5038: real time    3.5253

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4494488E-03  (-0.5424421E-03)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6644244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1312  2.1312  1.9234  1.9026  1.3622  1.3622  1.2159  1.2159  0.8992  0.8992
  0.8092  0.8092  0.6748  0.6748  0.7445  0.7445  0.5285  0.5285  0.4738  0.4738
  0.2200  0.5531  0.3334  0.3334  0.2899  0.2899  0.4351  0.4351  0.3987  0.3987
  0.3564  0.3750  0.4797  0.4348  0.4348

  free energy =  -0.143275934099E+04  energy without entropy=  -0.143270132160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    680(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3269: real time    2.3272
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4015: real time    2.4217

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5281963E-04  (-0.7238961E-04)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6644244 magnetization 

  free energy =  -0.143275939381E+04  energy without entropy=  -0.143270136965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5588: real time    0.5589
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.10777-17162.08164-17155.15961  -162.28071  -502.11726  -125.67343
  Hartree  2513.23282  2570.12249  2599.68039  -132.84873  -430.20178  -107.43092
  E(xc)   -3992.81123 -3991.32820 -3989.24780     1.09973     0.99785     2.19853
  Local    2416.39495  2297.47999  2253.57838   292.07420   933.22982   228.71921
  n-local -2670.12765 -2670.12765 -2670.12765     0.00000     0.00000     0.00000
  augment  1409.71522  1409.71522  1409.71522     0.00000     0.00000     0.00000
  Kinetic 10495.90155 10501.25987 10508.46837    -0.74966    -6.75292    11.15283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.43358   -20.59139   -18.72416    -2.70517    -4.84429     8.96622
  in kB     -20.90839   -14.62726   -13.30086    -1.92164    -3.44118     6.36923
  external pressure =      -16.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.40 kB
  Total+kin.    -4.037       5.595       5.632       0.686      -0.841       6.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75939381 eV

  energy  without entropy=    -1432.70136965  energy(sigma->0) =    -1432.74005243
 
 d Force = 0.2210644E-02[-0.131E+00, 0.135E+00]  d Energy = 0.1761755E-02 0.449E-03
 d Force =-0.8481289E+01[-0.108E+02,-0.615E+01]  d Ewald  =-0.8481399E+01 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1706


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.759394  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.360706 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5326: real time    0.6223
    FEWALD:  cpu time    0.0077: real time    0.0092

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4635.70       4581.42

    ORTHCH:  cpu time    0.2526: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4248: real time   15.7801


--------------------------------------- Iteration    681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1407
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6768: real time    3.6772
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8049: real time    3.9101

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2168457E-01  (-0.4458485E-02)
 number of electron     895.9999889 magnetization 
 augmentation part      199.6587421 magnetization 

  free energy =  -0.143273765643E+04  energy without entropy=  -0.143267843076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0700
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5946: real time    3.5950
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7259: real time    3.7604

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8052863E-02  (-0.8725827E-02)
 number of electron     895.9999889 magnetization 
 augmentation part      199.6579680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.1873  2.1873  1.9999  1.7793  1.7793  1.3152  1.1809  1.1809  0.9437  0.9437
  0.7284  0.7284  0.7771  0.7771  0.8298  0.7247  0.7247  0.5102  0.5102  0.5785
  0.4551  0.4551  0.5229  0.5229  0.2408  0.3409  0.3409  0.2876  0.2876  0.4403
  0.4403  0.3396  0.3396  0.3924  0.4225  0.4225  0.4257

  free energy =  -0.143274570929E+04  energy without entropy=  -0.143268641213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4364: real time    3.4368
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5765: real time    3.5953

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3954762E-03  (-0.5264945E-03)
 number of electron     895.9999889 magnetization 
 augmentation part      199.6576674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2006  2.2006  1.9859  1.7659  1.7659  1.3394  1.1865  1.1865  0.9232  0.9232
  0.8382  0.8382  0.7094  0.7094  0.8509  0.7752  0.6599  0.6599  0.7077  0.5191
  0.5191  0.4662  0.4662  0.2440  0.3241  0.3241  0.2837  0.2837  0.3623  0.3623
  0.3536  0.4269  0.4269  0.3949  0.4439  0.4439  0.4606  0.4606

  free energy =  -0.143274610477E+04  energy without entropy=  -0.143268692197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    681(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0637
    SETDIJ:  cpu time    0.0245: real time    0.0260
     EDDAV:  cpu time    2.2599: real time    2.2602
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3220: real time    2.3522

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2767723E-04  (-0.6280518E-04)
 number of electron     895.9999889 magnetization 
 augmentation part      199.6576674 magnetization 

  free energy =  -0.143274613244E+04  energy without entropy=  -0.143268692770E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.37428-17154.90542-17153.39075  -167.50118  -494.82128  -137.31516
  Hartree  2515.34949  2574.13452  2603.69487  -137.45552  -426.26177  -116.87779
  E(xc)   -3992.62334 -3991.20572 -3989.00362     1.15268     0.95453     2.03730
  Local    2413.82623  2286.10635  2247.65315   301.67849   922.38595   250.12583
  n-local -2670.80227 -2670.80227 -2670.80227     0.00000     0.00000     0.00000
  augment  1409.61095  1409.61095  1409.61095     0.00000     0.00000     0.00000
  Kinetic 10494.96777 10502.16228 10508.58324    -0.63388    -6.03153    11.32002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.67693   -20.53077   -19.28591    -2.75942    -3.77410     9.29020
  in kB     -21.79161   -14.58420   -13.69990    -1.96017    -2.68096     6.59937
  external pressure =      -16.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.98 kB
  Total+kin.    -5.043       5.886       5.096       0.688      -0.231       6.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.74613244 eV

  energy  without entropy=    -1432.68692770  energy(sigma->0) =    -1432.72639753
 
 d Force =-0.1273830E-01[-0.146E+00, 0.120E+00]  d Energy =-0.1326137E-01 0.523E-03
 d Force =-0.9678681E+01[-0.120E+02,-0.736E+01]  d Ewald  =-0.9678743E+01 0.619E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.746132  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.347445 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5199: real time    0.5990
    FEWALD:  cpu time    0.0079: real time    0.0088

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4634.44       4583.53

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3733: real time   15.7541


--------------------------------------- Iteration    682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0669
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6789: real time    3.6794
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8102: real time    3.8392

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3384696E-01  (-0.4203952E-02)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6536451 magnetization 

  free energy =  -0.143271225780E+04  energy without entropy=  -0.143265151518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0735
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6624: real time    3.6628
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8092: real time    3.8325

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7439654E-02  (-0.8107103E-02)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6544484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.2433  2.0667  1.9069  1.9069  1.5608  1.5608  0.9894  0.9894  0.6901  0.6901
  0.8976  0.8976  0.7812  0.7812  0.7413  0.6332  0.6332  0.4761  0.4761  0.2659
  0.2659  0.2587  0.5217  0.5217  0.4282  0.4282  0.3747  0.3747  0.3132  0.5024
  0.4185  0.4185  0.4511  0.3748  0.3814

  free energy =  -0.143271969746E+04  energy without entropy=  -0.143265884612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0612
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.4061: real time    3.4066
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5344: real time    3.5631

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3539729E-03  (-0.4858854E-03)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6540044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.2526  2.0649  1.9362  1.9362  1.5539  1.5539  1.0218  1.0218  0.9473  0.9473
  0.6821  0.6821  0.7886  0.7886  0.6361  0.6361  0.7140  0.7140  0.4804  0.4804
  0.2541  0.2796  0.2796  0.2745  0.4867  0.4867  0.4088  0.4088  0.3738  0.3738
  0.4392  0.4392  0.3440  0.4617  0.4376  0.4015

  free energy =  -0.143272005143E+04  energy without entropy=  -0.143265924164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    682(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0729
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2164: real time    2.2166
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2928: real time    2.3168

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4673084E-04  (-0.5720634E-04)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6540044 magnetization 

  free energy =  -0.143272009816E+04  energy without entropy=  -0.143265932204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5554: real time    0.5556
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0639: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.15235-17147.48986-17151.25656  -172.90240  -487.19200  -149.60599
  Hartree  2517.72348  2578.67838  2607.91922  -142.38320  -422.19470  -126.49184
  E(xc)   -3992.46013 -3991.12310 -3988.79707     1.19138     0.89870     1.87901
  Local    2410.60165  2274.01454  2241.33206   311.92257   911.12420   272.24137
  n-local -2671.53357 -2671.53357 -2671.53357     0.00000     0.00000     0.00000
  augment  1409.50737  1409.50737  1409.50737     0.00000     0.00000     0.00000
  Kinetic 10494.22499 10503.24219 10508.72420    -0.50746    -5.32692    11.41710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.72004   -20.33553   -19.73583    -2.67910    -2.69071     9.43967
  in kB     -22.53259   -14.44551   -14.01951    -1.90312    -1.91137     6.70554
  external pressure =      -17.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.67 kB
  Total+kin.    -5.892       6.265       4.634       0.757       0.364       6.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.72009816 eV

  energy  without entropy=    -1432.65932204  energy(sigma->0) =    -1432.69983945
 
 d Force =-0.2564249E-01[-0.157E+00, 0.106E+00]  d Energy =-0.2603428E-01 0.392E-03
 d Force =-0.1077116E+02[-0.131E+02,-0.846E+01]  d Ewald  =-0.1077122E+02 0.599E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.720098  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.321411 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5246: real time    0.6219
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4635.98       4586.20

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3852: real time   15.6712


--------------------------------------- Iteration    683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0596
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6262: real time    3.6267
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0629
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7582: real time    3.7804

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4336929E-01  (-0.3462314E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6531625 magnetization 

  free energy =  -0.143267668214E+04  energy without entropy=  -0.143261431875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6365: real time    3.6371
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8056

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5979479E-02  (-0.6688674E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6497456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1610  2.0850  1.9668  1.8705  1.8705  1.2558  1.2558  1.2989  0.9518  0.9518
  0.6714  0.6714  0.7895  0.7895  0.8320  0.8320  0.6376  0.6376  0.6410  0.4721
  0.4721  0.2570  0.2570  0.2730  0.4662  0.4662  0.4121  0.4121  0.3328  0.3328
  0.4838  0.4838  0.3503  0.3897  0.3897  0.4279  0.4279  0.3906

  free energy =  -0.143268266162E+04  energy without entropy=  -0.143262024528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0677
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.2845: real time    3.2849
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4239: real time    3.4490

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2691683E-03  (-0.4186265E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6510990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.0800  2.0800  1.8748  1.8748  2.0246  1.2588  1.2588  1.2896  1.2176  0.6703
  0.6703  0.8790  0.8790  0.7842  0.7842  0.8317  0.6346  0.6346  0.6460  0.4777
  0.4777  0.5222  0.5222  0.2476  0.2476  0.3610  0.3610  0.4291  0.4291  0.2738
  0.4884  0.4775  0.4261  0.4261  0.3809  0.3809  0.3519  0.3519  0.3915

  free energy =  -0.143268293079E+04  energy without entropy=  -0.143262056140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    683(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1189: real time    2.1193
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1816: real time    2.2087

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2374802E-04  (-0.4957112E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6510990 magnetization 

  free energy =  -0.143268295453E+04  energy without entropy=  -0.143262052896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.47358-17139.93682-17148.74390  -178.50234  -479.32063  -162.55140
  Hartree  2520.64161  2583.73767  2612.12298  -147.54968  -417.89979  -136.49697
  E(xc)   -3992.32752 -3991.07961 -3988.62637     1.21767     0.83689     1.72177
  Local    2406.42512  2261.30029  2234.80844   322.71716   899.42779   295.29099
  n-local -2672.30706 -2672.30706 -2672.30706     0.00000     0.00000     0.00000
  augment  1409.39783  1409.39783  1409.39783     0.00000     0.00000     0.00000
  Kinetic 10493.69494 10504.46386 10508.82267    -0.41635    -4.65984    11.44390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.58014   -20.05532   -20.15688    -2.53355    -1.61558     9.40828
  in kB     -23.14357   -14.24646   -14.31860    -1.79973    -1.14764     6.68325
  external pressure =      -17.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.43 kB
  Total+kin.    -6.594       6.694       4.188       0.841       0.936       6.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.68295453 eV

  energy  without entropy=    -1432.62052896  energy(sigma->0) =    -1432.66214601
 
 d Force =-0.3671329E-01[-0.168E+00, 0.946E-01]  d Energy =-0.3714363E-01 0.430E-03
 d Force =-0.1174477E+02[-0.140E+02,-0.945E+01]  d Ewald  =-0.1174481E+02 0.368E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.682955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.284267 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5402: real time    0.6139
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36879.75 KBytes
  max/ min on nodes  :       4640.20       4587.47

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.0876: real time   15.4221


--------------------------------------- Iteration    684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1375
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6073: real time    3.6076
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.7359: real time    3.8380

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.5442227E-01  (-0.3562084E-02)
 number of electron     896.0000183 magnetization 
 augmentation part      199.6487841 magnetization 

  free energy =  -0.143262850851E+04  energy without entropy=  -0.143256418504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6426: real time    3.6431
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8043

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6264412E-02  (-0.6941841E-02)
 number of electron     896.0000183 magnetization 
 augmentation part      199.6476236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.1496  1.9180  1.9180  1.9386  1.5477  1.3745  1.3745  1.1948  0.9407  0.9407
  0.6538  0.6538  0.8474  0.7811  0.7811  0.6681  0.6681  0.4291  0.4291  0.5033
  0.5033  0.2620  0.2620  0.4005  0.4005  0.4572  0.4572  0.4211  0.4211  0.3948
  0.3948  0.3143  0.3143  0.3569  0.3569  0.4021

  free energy =  -0.143263477292E+04  energy without entropy=  -0.143257063495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2786: real time    3.2790
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4198: real time    3.4434

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2610941E-03  (-0.4211636E-03)
 number of electron     896.0000183 magnetization 
 augmentation part      199.6489980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.2367  1.9395  1.8421  1.8421  1.6858  1.3410  1.3410  1.1284  0.6591  0.6591
  0.9568  0.9568  0.9180  0.9180  0.8074  0.6843  0.6843  0.4658  0.4658  0.3650
  0.3650  0.4933  0.4933  0.2579  0.2579  0.2926  0.2926  0.4116  0.4116  0.4536
  0.4536  0.3908  0.3908  0.3564  0.3564  0.3792  0.3792

  free energy =  -0.143263503402E+04  energy without entropy=  -0.143257087253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    684(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0720
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1602: real time    2.1605
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2363: real time    2.2600

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3579177E-04  (-0.5168740E-04)
 number of electron     896.0000183 magnetization 
 augmentation part      199.6489980 magnetization 

  free energy =  -0.143263506981E+04  energy without entropy=  -0.143257099388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.38277-17132.34196-17145.84678  -184.30396  -471.29256  -176.14624
  Hartree  2523.62395  2589.07385  2616.75281  -152.92785  -413.58639  -146.67440
  E(xc)   -3992.22075 -3991.06027 -3988.48578     1.23220     0.77022     1.56826
  Local    2401.82677  2248.33030  2227.59638   334.06748   887.60896   319.05211
  n-local -2673.05750 -2673.05750 -2673.05750     0.00000     0.00000     0.00000
  augment  1409.29409  1409.29409  1409.29409     0.00000     0.00000     0.00000
  Kinetic 10493.40219 10505.77169 10508.89400    -0.37361    -4.03973    11.38695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.14551   -19.62130   -20.48426    -2.30574    -0.53950     9.18667
  in kB     -23.54519   -13.93815   -14.55116    -1.63790    -0.38324     6.52582
  external pressure =      -17.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.32 kB
  Total+kin.    -7.068       7.215       3.808       0.953       1.494       6.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63506981 eV

  energy  without entropy=    -1432.57099388  energy(sigma->0) =    -1432.61371117
 
 d Force =-0.4731172E-01[-0.179E+00, 0.842E-01]  d Energy =-0.4788472E-01 0.573E-03
 d Force =-0.1258309E+02[-0.149E+02,-0.103E+02]  d Ewald  =-0.1258315E+02 0.556E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.635070  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.236382 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5171: real time    0.5771
    FEWALD:  cpu time    0.0080: real time    2.5195

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4637.11       4587.05

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.0895: real time   17.9473


--------------------------------------- Iteration    685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6680: real time    3.6686
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8282

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6538342E-01  (-0.3691007E-02)
 number of electron     896.0000283 magnetization 
 augmentation part      199.6493223 magnetization 

  free energy =  -0.143256965060E+04  energy without entropy=  -0.143250340386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0635
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6102: real time    3.6106
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7535: real time    3.7728

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6748672E-02  (-0.7447572E-02)
 number of electron     896.0000283 magnetization 
 augmentation part      199.6490709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.2498  1.9705  1.9181  1.9181  1.4944  1.4944  1.2740  1.2740  0.9772  0.9772
  0.6459  0.6459  0.9779  0.9021  0.9021  0.7501  0.7501  0.5389  0.5389  0.4344
  0.4344  0.5575  0.2680  0.2680  0.4250  0.4250  0.4682  0.4682  0.3060  0.3060
  0.4202  0.4202  0.3889  0.3889  0.3480  0.3480  0.4012  0.4012  0.4136

  free energy =  -0.143257639928E+04  energy without entropy=  -0.143251017708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0769
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3857: real time    3.3861
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5304: real time    3.5598

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3036100E-03  (-0.4399451E-03)
 number of electron     896.0000283 magnetization 
 augmentation part      199.6487722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1623  1.9559  1.9559  1.9807  1.4668  1.2962  1.2962  1.0385  0.9567  0.9567
  0.6219  0.6219  0.7056  0.7056  0.7156  0.5580  0.5580  0.6208  0.4385  0.4385
  0.5280  0.2757  0.2757  0.4651  0.4651  0.4659  0.4659  0.3633  0.3633  0.4129
  0.4129  0.3042  0.3409  0.3632  0.3825

  free energy =  -0.143257670288E+04  energy without entropy=  -0.143251037249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    685(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2535: real time    2.2538
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3256: real time    2.3435

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3948779E-04  (-0.6907160E-04)
 number of electron     896.0000283 magnetization 
 augmentation part      199.6487722 magnetization 

  free energy =  -0.143257674237E+04  energy without entropy=  -0.143251040219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.93916-17124.79771-17142.56671  -190.29321  -463.18556  -190.37201
  Hartree  2526.45374  2595.03794  2621.02910  -158.66226  -409.19529  -157.04222
  E(xc)   -3992.13816 -3991.05928 -3988.37865     1.24035     0.70331     1.40954
  Local    2397.07985  2234.77046  2220.46425   346.12842   875.64178   343.50137
  n-local -2673.84253 -2673.84253 -2673.84253     0.00000     0.00000     0.00000
  augment  1409.18961  1409.18961  1409.18961     0.00000     0.00000     0.00000
  Kinetic 10493.34815 10507.13184 10508.97217    -0.44300    -3.48754    11.28395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.47997   -19.20115   -20.76423    -2.02971     0.47671     8.78063
  in kB     -23.78277   -13.63969   -14.75004    -1.44182     0.33863     6.23740
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.27 kB
  Total+kin.    -7.359       7.706       3.462       1.068       2.001       5.919


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.57674237 eV

  energy  without entropy=    -1432.51040219  energy(sigma->0) =    -1432.55462898
 
 d Force =-0.5805251E-01[-0.190E+00, 0.737E-01]  d Energy =-0.5832744E-01 0.275E-03
 d Force =-0.1326782E+02[-0.155E+02,-0.110E+02]  d Ewald  =-0.1326792E+02 0.983E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.576742  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.178055 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5308: real time    0.7696
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4639.78       4584.66

    ORTHCH:  cpu time    0.2503: real time    0.2503
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3462: real time   15.7687


--------------------------------------- Iteration    686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0885
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6532: real time    3.6537
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8360

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7563477E-01  (-0.3703636E-02)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6511987 magnetization 

  free energy =  -0.143250106811E+04  energy without entropy=  -0.143243111850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6098: real time    3.6102
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7433: real time    3.7775

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6474674E-02  (-0.7173715E-02)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6516790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.0695  2.0695  1.9744  1.7034  1.7034  1.3268  1.3268  1.1182  0.8962  0.8962
  0.9038  0.9038  0.6270  0.6270  0.7895  0.6068  0.6068  0.6294  0.4629  0.4629
  0.4859  0.4859  0.5347  0.3642  0.3642  0.4781  0.4781  0.2863  0.2863  0.4091
  0.4091  0.2930  0.3340  0.4046  0.4046  0.3658  0.3658

  free energy =  -0.143250754279E+04  energy without entropy=  -0.143243780645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0752
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4266: real time    3.4270
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5665: real time    3.5978

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2714904E-03  (-0.4409842E-03)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6510226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.0792  2.0792  1.9342  1.7340  1.7340  1.3180  1.3180  1.1176  0.9773  0.9773
  0.9069  0.9069  0.6323  0.6323  0.7753  0.6071  0.6071  0.6248  0.5083  0.5083
  0.4514  0.4514  0.4006  0.4006  0.5411  0.5411  0.2735  0.2735  0.3938  0.3938
  0.2944  0.4176  0.4176  0.3342  0.3836  0.3836  0.4163  0.3896

  free energy =  -0.143250781428E+04  energy without entropy=  -0.143243796117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    686(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.0840: real time    2.0843
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1463: real time    2.1747

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1791774E-04  (-0.4920665E-04)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6510226 magnetization 

  free energy =  -0.143250783220E+04  energy without entropy=  -0.143243795024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5498: real time    0.5499
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.21296-17117.39236-17138.91663  -196.43746  -455.06634  -205.19937
  Hartree  2529.90204  2601.03678  2625.88710  -164.40890  -404.74920  -167.69502
  E(xc)   -3992.08573 -3991.08227 -3988.30703     1.23546     0.63858     1.25460
  Local    2391.52488  2221.43545  2212.53389   358.47094   863.59534   368.73393
  n-local -2674.64550 -2674.64550 -2674.64550     0.00000     0.00000     0.00000
  augment  1409.08608  1409.08608  1409.08608     0.00000     0.00000     0.00000
  Kinetic 10493.46865 10508.52163 10509.02191    -0.60327    -3.02122    11.09683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.59401   -18.67167   -20.97165    -1.74322     1.39716     8.19097
  in kB     -23.86378   -13.26357   -14.89739    -1.23831     0.99249     5.81852
  external pressure =      -17.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.32 kB
  Total+kin.    -7.471       8.250       3.171       1.160       2.437       5.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.50783220 eV

  energy  without entropy=    -1432.43795024  energy(sigma->0) =    -1432.48453821
 
 d Force =-0.6871062E-01[-0.201E+00, 0.631E-01]  d Energy =-0.6891018E-01 0.200E-03
 d Force =-0.1378159E+02[-0.160E+02,-0.116E+02]  d Ewald  =-0.1378172E+02 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1275


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.507832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.109145 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5196: real time    0.6129
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4636.55       4590.00

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.1536: real time   15.5086


--------------------------------------- Iteration    687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1027
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6400: real time    3.6406
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0613
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.8347

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.8519025E-01  (-0.4049827E-02)
 number of electron     896.0000402 magnetization 
 augmentation part      199.6544582 magnetization 

  free energy =  -0.143242262403E+04  energy without entropy=  -0.143234716937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0735
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6645: real time    3.6649
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8343

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5772484E-02  (-0.6606483E-02)
 number of electron     896.0000402 magnetization 
 augmentation part      199.6524456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.2882  1.8741  1.8741  1.8584  1.5388  1.5388  1.3067  1.3067  0.8641  0.8641
  0.7708  0.7708  0.6802  0.6802  0.5332  0.5332  0.6006  0.6006  0.4423  0.4423
  0.5175  0.5175  0.2450  0.2450  0.2566  0.4094  0.4094  0.4392  0.4392  0.3855
  0.3855  0.3966  0.3557  0.3665  0.3665

  free energy =  -0.143242839652E+04  energy without entropy=  -0.143235299879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0669
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.2955: real time    3.2959
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4345: real time    3.4575

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2542283E-03  (-0.4276409E-03)
 number of electron     896.0000402 magnetization 
 augmentation part      199.6521779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.2942  1.9600  1.9185  1.9185  1.5348  1.5348  1.3482  1.3482  0.9011  0.9011
  0.7800  0.7800  0.6124  0.6124  0.6666  0.6666  0.5452  0.5452  0.4505  0.4505
  0.2497  0.2497  0.2450  0.5312  0.5043  0.5043  0.4155  0.4155  0.4002  0.4002
  0.3364  0.4140  0.3692  0.3692  0.3947  0.3947

  free energy =  -0.143242865074E+04  energy without entropy=  -0.143235326976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    687(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0608
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.1701: real time    2.1703
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2308: real time    2.2582

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1445106E-04  (-0.5094783E-04)
 number of electron     896.0000402 magnetization 
 augmentation part      199.6521779 magnetization 

  free energy =  -0.143242866520E+04  energy without entropy=  -0.143235324216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0387: real time    0.0388
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.28346-17110.21122-17134.91774  -202.68464  -446.98811  -220.58763
  Hartree  2532.92692  2607.66905  2630.34029  -170.32761  -400.22655  -178.44202
  E(xc)   -3992.07124 -3991.13261 -3988.28072     1.22379     0.57918     1.09690
  Local    2386.26900  2207.64673  2204.75165   371.23939   851.49577   394.49366
  n-local -2675.42631 -2675.42631 -2675.42631     0.00000     0.00000     0.00000
  augment  1408.95155  1408.95155  1408.95155     0.00000     0.00000     0.00000
  Kinetic 10493.71483 10509.89778 10509.08439    -0.88299    -2.65182    10.85878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.55019   -18.23650   -21.12837    -1.43205     2.20848     7.41969
  in kB     -23.83265   -12.95445   -15.00871    -1.01727     1.56881     5.27064
  external pressure =      -17.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.39 kB
  Total+kin.    -7.448       8.697       2.922       1.243       2.798       4.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.42866520 eV

  energy  without entropy=    -1432.35324216  energy(sigma->0) =    -1432.40352418
 
 d Force =-0.7903946E-01[-0.211E+00, 0.531E-01]  d Energy =-0.7916700E-01 0.128E-03
 d Force =-0.1410941E+02[-0.163E+02,-0.119E+02]  d Ewald  =-0.1410959E+02 0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.428665  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.029978 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5264: real time    0.6969
    FEWALD:  cpu time    0.0078: real time    1.8214

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4635.84       4587.61

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.1630: real time   17.3940


--------------------------------------- Iteration    688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0920
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6753: real time    3.6758
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8032: real time    3.8615

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9539565E-01  (-0.4444852E-02)
 number of electron     896.0000497 magnetization 
 augmentation part      199.6541629 magnetization 

  free energy =  -0.143233325510E+04  energy without entropy=  -0.143225016187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0602
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6428: real time    3.6452
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0628: real time    0.0628
    MIXING:  cpu time    0.0077: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8067

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6091046E-02  (-0.6839076E-02)
 number of electron     896.0000497 magnetization 
 augmentation part      199.6573924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.3381  2.1355  1.9627  1.7629  1.7629  1.4485  1.4485  1.2644  0.9754  0.9754
  0.8344  0.8344  0.7481  0.6107  0.6107  0.6774  0.6774  0.5314  0.5314  0.5923
  0.4292  0.4292  0.2484  0.2484  0.4145  0.4145  0.4884  0.4884  0.2830  0.3857
  0.3857  0.3462  0.4231  0.4231  0.4262  0.3858  0.3858  0.3816

  free energy =  -0.143233934614E+04  energy without entropy=  -0.143225639474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0574: real time    0.0835
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3227: real time    3.3231
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4746: real time    3.5008

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2197789E-03  (-0.4164388E-03)
 number of electron     896.0000497 magnetization 
 augmentation part      199.6559792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2035  2.2035  1.9564  1.7582  1.7582  1.4379  1.4379  1.2886  1.0784  1.0784
  0.8354  0.8354  0.6054  0.6054  0.7686  0.7686  0.5410  0.5410  0.5977  0.5977
  0.4424  0.4424  0.5637  0.5637  0.2507  0.2507  0.4117  0.4117  0.3587  0.3587
  0.4048  0.4048  0.3141  0.4425  0.4060  0.4060  0.3959  0.3500  0.3401

  free energy =  -0.143233956592E+04  energy without entropy=  -0.143225654035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    688(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0595
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2001: real time    2.2005
       DOS:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2626: real time    2.2873

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2418019E-04  (-0.5607023E-04)
 number of electron     896.0000497 magnetization 
 augmentation part      199.6559792 magnetization 

  free energy =  -0.143233959010E+04  energy without entropy=  -0.143225662040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5598: real time    0.5598
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.24133-17103.33354-17130.60185  -208.96325  -438.98936  -236.48502
  Hartree  2535.90718  2614.63312  2634.82615  -176.23146  -395.77780  -189.45896
  E(xc)   -3992.07890 -3991.19301 -3988.29116     1.20387     0.52843     0.93489
  Local    2381.07915  2193.90822  2196.73451   384.15001   839.51827   420.94843
  n-local -2676.24906 -2676.24906 -2676.24906     0.00000     0.00000     0.00000
  augment  1408.82025  1408.82025  1408.82025     0.00000     0.00000     0.00000
  Kinetic 10494.07227 10511.26675 10509.24733    -1.26090    -2.38159    10.58045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.32192   -17.77875   -21.14531    -1.10172     2.89796     6.51979
  in kB     -23.67050   -12.62928   -15.02074    -0.78262     2.05859     4.63139
  external pressure =      -17.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.55 kB
  Total+kin.    -7.270       9.128       2.782       1.318       3.078       4.342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.33959010 eV

  energy  without entropy=    -1432.25662040  energy(sigma->0) =    -1432.31193353
 
 d Force =-0.8897539E-01[-0.222E+00, 0.436E-01]  d Energy =-0.8907509E-01 0.997E-04
 d Force =-0.1423574E+02[-0.164E+02,-0.121E+02]  d Ewald  =-0.1423596E+02 0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.339590  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.940903 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5381: real time    0.6198
    FEWALD:  cpu time    0.0079: real time    0.0084

 real space projection operators:
  total allocation   :      36881.86 KBytes
  max/ min on nodes  :       4635.00       4589.72

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2782: real time   15.5851


--------------------------------------- Iteration    689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0881
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6949: real time    3.6953
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8228: real time    3.8737

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1047517E+00  (-0.4663776E-02)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6601757 magnetization 

  free energy =  -0.143223481417E+04  energy without entropy=  -0.143214258909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0632
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6299: real time    3.6304
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7737: real time    3.7899

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6636514E-02  (-0.7354311E-02)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6600020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.2320  1.9826  1.9826  1.6975  1.6975  1.5929  1.1808  1.1808  1.1080  0.8882
  0.8882  0.7754  0.7754  0.6051  0.6051  0.6298  0.4656  0.4656  0.5472  0.5472
  0.3537  0.3537  0.3717  0.3717  0.2597  0.5147  0.4729  0.4729  0.2906  0.3395
  0.3618  0.3618  0.3911  0.3911  0.4116  0.4116

  free energy =  -0.143224145068E+04  energy without entropy=  -0.143214927838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0775
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.2342: real time    3.2346
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.3655: real time    3.4092

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3111153E-03  (-0.4216463E-03)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6594021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.2341  1.9742  1.9742  1.7582  1.7582  1.4939  1.1694  1.1694  1.1555  0.9765
  0.9765  0.7349  0.7349  0.6393  0.6393  0.5180  0.5180  0.6628  0.5522  0.5522
  0.3746  0.3746  0.3345  0.3345  0.5015  0.5015  0.2586  0.2841  0.3887  0.3887
  0.4331  0.4331  0.3402  0.3776  0.3776  0.4056  0.4056

  free energy =  -0.143224176180E+04  energy without entropy=  -0.143214962750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    689(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0661
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1856: real time    2.1858
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2598: real time    2.2794

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2209503E-04  (-0.5200751E-04)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6594021 magnetization 

  free energy =  -0.143224178390E+04  energy without entropy=  -0.143214960698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5546: real time    0.5549
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.18489-17096.83571-17126.00816  -215.18379  -431.09251  -252.83143
  Hartree  2538.33936  2621.51697  2639.19976  -182.02752  -391.12713  -200.56469
  E(xc)   -3992.11016 -3991.26218 -3988.33883     1.17660     0.48644     0.77471
  Local    2376.45248  2180.61323  2188.53276   397.00462   827.39423   447.89384
  n-local -2677.06414 -2677.06414 -2677.06414     0.00000     0.00000     0.00000
  augment  1408.68456  1408.68456  1408.68456     0.00000     0.00000     0.00000
  Kinetic 10494.49960 10512.64261 10509.55806    -1.73452    -2.20515    10.23853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.01466   -17.33614   -21.06746    -0.76461     3.45588     5.51095
  in kB     -23.45224   -12.31487   -14.96544    -0.54315     2.45491     3.91475
  external pressure =      -16.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.74 kB
  Total+kin.    -7.013       9.513       2.721       1.379       3.276       3.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.24178390 eV

  energy  without entropy=    -1432.14960698  energy(sigma->0) =    -1432.21105826
 
 d Force =-0.9765725E-01[-0.230E+00, 0.348E-01]  d Energy =-0.9780621E-01 0.149E-03
 d Force =-0.1414754E+02[-0.163E+02,-0.120E+02]  d Ewald  =-0.1414782E+02 0.278E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.241784  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.843096 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5188: real time    0.6333
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36890.58 KBytes
  max/ min on nodes  :       4631.06       4589.30

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.1500: real time   15.4786


--------------------------------------- Iteration    690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0620
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6613: real time    3.6618
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8149

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1124848E+00  (-0.5129516E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6651971 magnetization 

  free energy =  -0.143212927703E+04  energy without entropy=  -0.143202733433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0674
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.5952: real time    3.5957
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7382: real time    3.7588

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7714647E-02  (-0.8404701E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6676941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1260  2.1260  1.9599  1.7946  1.7946  1.4297  1.2730  1.2730  1.0964  1.0964
  1.1114  0.7726  0.7726  0.8114  0.8114  0.5776  0.5776  0.5914  0.5914  0.4725
  0.4725  0.4064  0.4064  0.5141  0.4963  0.4963  0.3612  0.3612  0.2574  0.4232
  0.4232  0.3575  0.3575  0.3055  0.3055  0.4163  0.3721  0.3721  0.3485

  free energy =  -0.143213699168E+04  energy without entropy=  -0.143203503210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0737
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4261: real time    3.4267
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5718: real time    3.5964

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3289978E-03  (-0.4910843E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6662483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.2782  2.2031  1.7825  1.7825  1.4221  1.2855  1.2855  1.0462  0.8744  0.8744
  0.9811  0.7971  0.7971  0.6118  0.6118  0.4484  0.4484  0.6077  0.4547  0.4547
  0.5274  0.5274  0.2569  0.2825  0.2825  0.3714  0.3714  0.4327  0.4327  0.4144
  0.4144  0.3410  0.3410  0.3655  0.3655

  free energy =  -0.143213732068E+04  energy without entropy=  -0.143203541241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    690(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0775
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2415: real time    2.2428
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3076: real time    2.3487

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3467423E-04  (-0.6373246E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6662483 magnetization 

  free energy =  -0.143213735535E+04  energy without entropy=  -0.143203543270E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5539: real time    0.5543
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0065: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.22330-17090.78823-17121.18062  -221.24239  -423.30514  -269.55838
  Hartree  2540.59513  2628.73929  2643.61338  -187.64855  -386.63117  -211.84643
  E(xc)   -3992.15455 -3991.32649 -3988.41822     1.14680     0.45770     0.61247
  Local    2372.25401  2167.55171  2180.10135   409.63192   815.48051   475.34246
  n-local -2677.89728 -2677.89728 -2677.89728     0.00000     0.00000     0.00000
  augment  1408.57604  1408.57604  1408.57604     0.00000     0.00000     0.00000
  Kinetic 10494.89380 10513.91931 10510.00846    -2.29688    -2.12198     9.84567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.58764   -16.85713   -20.82837    -0.40909     3.87993     4.39579
  in kB     -23.14889   -11.97460   -14.79560    -0.29060     2.75614     3.12259
  external pressure =      -16.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.01 kB
  Total+kin.    -6.646       9.888       2.788       1.441       3.394       2.878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.13735535 eV

  energy  without entropy=    -1432.03543270  energy(sigma->0) =    -1432.10338113
 
 d Force =-0.1041933E+00[-0.237E+00, 0.283E-01]  d Energy =-0.1044285E+00 0.235E-03
 d Force =-0.1383612E+02[-0.159E+02,-0.117E+02]  d Ewald  =-0.1383643E+02 0.313E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.137355  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.738668 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5288: real time    0.6017
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36885.09 KBytes
  max/ min on nodes  :       4629.38       4584.80

    ORTHCH:  cpu time    0.2500: real time    0.2500
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3308: real time   15.6458


--------------------------------------- Iteration    691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0981
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6747: real time    3.6752
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8667

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1152965E+00  (-0.4933317E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.6744994 magnetization 

  free energy =  -0.143202202414E+04  energy without entropy=  -0.143191047576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0701
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6030: real time    3.6035
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7430: real time    3.7705

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7093061E-02  (-0.7807029E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.6698146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.2151  2.2151  1.8551  1.8551  1.3920  1.3920  1.3303  1.0414  1.0414  0.9047
  0.9047  0.8356  0.6202  0.6202  0.7273  0.7273  0.5507  0.5507  0.5996  0.4161
  0.4161  0.2580  0.2580  0.4363  0.4363  0.3734  0.3734  0.4253  0.4253  0.4646
  0.4646  0.3839  0.3839  0.3082  0.3852  0.3402  0.3525

  free energy =  -0.143202911720E+04  energy without entropy=  -0.143191766304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0727
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3788: real time    3.3815
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0073: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.5173: real time    3.5552

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2593974E-03  (-0.4887092E-03)
 number of electron     896.0000091 magnetization 
 augmentation part      199.6714174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  2.2817  2.1476  1.8776  1.8776  1.4838  1.3496  1.3496  1.0363  1.0363  0.9561
  0.9561  0.7697  0.7697  0.5999  0.5999  0.5529  0.5529  0.6783  0.6783  0.4401
  0.4401  0.4901  0.4901  0.2422  0.2878  0.2878  0.3765  0.3765  0.3908  0.3908
  0.4407  0.4407  0.3792  0.3792  0.3391  0.3491  0.3696  0.4498

  free energy =  -0.143202937660E+04  energy without entropy=  -0.143191788169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    691(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0716
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1897: real time    2.1900
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2527: real time    2.2901

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1344169E-04  (-0.5895036E-04)
 number of electron     896.0000091 magnetization 
 augmentation part      199.6714174 magnetization 

  free energy =  -0.143202939004E+04  energy without entropy=  -0.143191789772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.47351-17085.25388-17116.16813  -227.02274  -415.62175  -286.59193
  Hartree  2542.38346  2635.53132  2647.52350  -192.90357  -381.96170  -223.12301
  E(xc)   -3992.22210 -3991.39919 -3988.54124     1.11025     0.44082     0.44984
  Local    2368.77594  2155.37731  2171.92697   421.65176   803.40949   503.05199
  n-local -2678.72474 -2678.72474 -2678.72474     0.00000     0.00000     0.00000
  augment  1408.43741  1408.43741  1408.43741     0.00000     0.00000     0.00000
  Kinetic 10495.23641 10515.12099 10510.64454    -2.92379    -2.11894     9.43779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.21861   -16.54226   -20.53316    -0.08808     4.14792     3.22468
  in kB     -22.88676   -11.75093   -14.58590    -0.06257     2.94651     2.29068
  external pressure =      -16.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.24 kB
  Total+kin.    -6.298      10.108       2.912       1.472       3.418       2.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.02939004 eV

  energy  without entropy=    -1431.91789772  energy(sigma->0) =    -1431.99222593
 
 d Force =-0.1078527E+00[-0.240E+00, 0.243E-01]  d Energy =-0.1079653E+00 0.113E-03
 d Force =-0.1329672E+02[-0.154E+02,-0.112E+02]  d Ewald  =-0.1329704E+02 0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.029390  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.630703 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5332: real time    0.5969
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4628.25       4584.66

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.2690: real time   15.5816


--------------------------------------- Iteration    692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0640
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6619: real time    3.6624
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.7947: real time    3.8189

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1152283E+00  (-0.5547520E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6759083 magnetization 

  free energy =  -0.143191414827E+04  energy without entropy=  -0.143179390621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0963
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6135: real time    3.6140
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7716: real time    3.8063

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7456289E-02  (-0.8147975E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6778183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7544
  2.3852  2.0996  1.7816  1.7816  1.5169  1.1976  1.1976  1.1465  0.9760  0.6434
  0.6434  0.7845  0.7056  0.7056  0.1224  0.5536  0.5536  0.6317  0.6317  0.3783
  0.3783  0.4656  0.4656  0.2546  0.5189  0.2809  0.3884  0.3884  0.4376  0.4376
  0.3655  0.3655  0.3676  0.3992  0.4533

  free energy =  -0.143192160456E+04  energy without entropy=  -0.143180147804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0671
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3672: real time    3.3676
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4963: real time    3.5311

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3247059E-03  (-0.5202737E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6782084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.3603  2.0399  1.8115  1.8115  1.5848  1.1906  1.1906  1.1356  0.8962  0.8962
  0.9423  0.8201  0.6341  0.6341  0.1217  0.5103  0.5103  0.6111  0.6111  0.5063
  0.5063  0.3756  0.3756  0.2464  0.3874  0.3874  0.5253  0.5253  0.2848  0.3621
  0.3621  0.3547  0.4353  0.4353  0.4740  0.4057

  free energy =  -0.143192192926E+04  energy without entropy=  -0.143180186569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    692(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0713
    SETDIJ:  cpu time    0.0241: real time    0.0271
     EDDAV:  cpu time    2.2964: real time    2.2967
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3617: real time    2.3980

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2558310E-04  (-0.6942132E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6782084 magnetization 

  free energy =  -0.143192195485E+04  energy without entropy=  -0.143180187812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0642: real time    0.0657
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.06457-17080.28307-17111.01708  -232.40084  -408.02418  -303.85323
  Hartree  2543.70906  2642.35342  2651.41644  -197.82928  -377.34119  -234.70160
  E(xc)   -3992.29593 -3991.46511 -3988.69509     1.07330     0.44081     0.28836
  Local    2366.16701  2143.77353  2163.60895   432.98829   791.41531   531.36330
  n-local -2679.52656 -2679.52656 -2679.52656     0.00000     0.00000     0.00000
  augment  1408.31047  1408.31047  1408.31047     0.00000     0.00000     0.00000
  Kinetic 10495.49338 10516.19648 10511.46942    -3.61913    -2.19840     8.99450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.83861   -16.27232   -20.06493     0.21234     4.29235     2.09133
  in kB     -22.61682   -11.55917   -14.25329     0.15084     3.04910     1.48560
  external pressure =      -16.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.51 kB
  Total+kin.    -5.919      10.259       3.176       1.489       3.375       1.284


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.92195485 eV

  energy  without entropy=    -1431.80187812  energy(sigma->0) =    -1431.88192927
 
 d Force =-0.1071726E+00[-0.239E+00, 0.242E-01]  d Energy =-0.1074352E+00 0.263E-03
 d Force =-0.1253024E+02[-0.146E+02,-0.105E+02]  d Ewald  =-0.1253058E+02 0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.921955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.523267 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5273: real time    0.7074
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4623.05       4581.70

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.3563: real time   15.8204


--------------------------------------- Iteration    693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0750
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6821: real time    3.6826
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8099: real time    3.8486

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1087422E+00  (-0.4798722E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6859324 magnetization 

  free energy =  -0.143181318701E+04  energy without entropy=  -0.143168604412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0578
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6143: real time    3.6148
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7456: real time    3.7688

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6318677E-02  (-0.6991890E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6850509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.3525  2.0512  1.8279  1.8279  1.6166  1.2409  1.2409  1.1564  1.1564  1.1248
  0.9179  0.7620  0.7620  0.6569  0.6569  0.5288  0.5288  0.5382  0.5382  0.1728
  0.5360  0.5360  0.3509  0.3509  0.2714  0.2714  0.5260  0.4182  0.4182  0.3825
  0.3825  0.4735  0.4222  0.4222  0.3414  0.3577  0.4096  0.4096

  free energy =  -0.143181950569E+04  energy without entropy=  -0.143169223111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3493: real time    3.3497
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4934: real time    3.5175

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3119896E-03  (-0.4338838E-03)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6867093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.3352  2.0745  1.8362  1.8362  1.6047  1.2502  1.2502  1.2262  1.2262  1.0405
  1.0405  0.7175  0.7175  0.5591  0.5591  0.7572  0.7572  0.5360  0.5360  0.1703
  0.4292  0.4292  0.5401  0.5401  0.3620  0.3620  0.2528  0.2528  0.5294  0.3772
  0.3772  0.3236  0.3236  0.3579  0.4660  0.4244  0.4244  0.4267  0.4267

  free energy =  -0.143181981768E+04  energy without entropy=  -0.143169264804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    693(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0625
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1730: real time    2.1734
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2448: real time    2.2633

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1829823E-04  (-0.5287141E-04)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6867093 magnetization 

  free energy =  -0.143181983598E+04  energy without entropy=  -0.143169260593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5661: real time    0.5664
    STRESS:  cpu time    0.1962: real time    0.1963
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.13373-17075.91000-17105.76882  -237.24851  -400.48696  -321.25975
  Hartree  2544.27496  2649.31539  2655.32337  -202.10931  -372.60750  -246.29156
  E(xc)   -3992.37962 -3991.51627 -3988.87466     1.03666     0.45509     0.12551
  Local    2364.90305  2132.73888  2155.17647   443.17702   779.30400   559.86553
  n-local -2680.28578 -2680.28578 -2680.28578     0.00000     0.00000     0.00000
  augment  1408.20639  1408.20639  1408.20639     0.00000     0.00000     0.00000
  Kinetic 10495.65912 10517.07062 10512.41124    -4.36793    -2.33854     8.54933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.38709   -16.01225   -19.44326     0.48793     4.32609     0.98905
  in kB     -22.29608   -11.37443   -13.81168     0.34660     3.07307     0.70258
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.82 kB
  Total+kin.    -5.469      10.367       3.568       1.495       3.274       0.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.81983598 eV

  energy  without entropy=    -1431.69260593  energy(sigma->0) =    -1431.77742596
 
 d Force =-0.1020068E+00[-0.233E+00, 0.292E-01]  d Energy =-0.1021189E+00 0.112E-03
 d Force =-0.1155143E+02[-0.135E+02,-0.956E+01]  d Ewald  =-0.1155177E+02 0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.819836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.421149 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5372: real time    0.5868
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4617.42       4580.16

    ORTHCH:  cpu time    0.2517: real time    0.2518
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.2472: real time   15.4698


--------------------------------------- Iteration    694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0958
    SETDIJ:  cpu time    0.0242: real time    0.0249
     EDDAV:  cpu time    3.6660: real time    3.6664
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.7929: real time    3.8539

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.9870826E-01  (-0.4612061E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6954645 magnetization 

  free energy =  -0.143172110942E+04  energy without entropy=  -0.143158824983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1131
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6272: real time    3.6276
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0067: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8022: real time    3.8372

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6336208E-02  (-0.7077408E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6922824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7501
  2.2845  2.2845  1.7752  1.6312  1.6312  1.2905  1.0316  1.0316  1.0428  1.0428
  0.7619  0.7162  0.7162  0.5545  0.5545  0.5407  0.5407  0.5940  0.5940  0.5722
  0.4004  0.4004  0.2088  0.4230  0.4230  0.2604  0.2939  0.2939  0.3027  0.4481
  0.4481  0.3738  0.3738  0.3763  0.3763  0.4112

  free energy =  -0.143172744563E+04  energy without entropy=  -0.143159456586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0780
    SETDIJ:  cpu time    0.0241: real time    0.0247
     EDDAV:  cpu time    3.2812: real time    3.2816
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4292: real time    3.4569

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2984830E-03  (-0.4421618E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6939546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  2.2880  2.2880  1.8433  1.7256  1.7256  1.2960  1.0563  1.0563  1.0333  1.0333
  0.7573  0.7573  0.5659  0.5659  0.7244  0.5200  0.5200  0.5657  0.5657  0.5645
  0.5645  0.4304  0.4304  0.3452  0.3452  0.2385  0.2749  0.2749  0.3199  0.3435
  0.3435  0.4097  0.4097  0.3778  0.4256  0.4256  0.4467

  free energy =  -0.143172774411E+04  energy without entropy=  -0.143159482169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    694(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1601: real time    2.1604
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2304: real time    2.2502

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3288072E-04  (-0.5582235E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6939546 magnetization 

  free energy =  -0.143172777699E+04  energy without entropy=  -0.143159478176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5515: real time    0.5517
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.82322-17072.15546-17100.45423  -241.43653  -392.97943  -338.72601
  Hartree  2544.09754  2655.83242  2658.75257  -205.83168  -367.71529  -257.94248
  E(xc)   -3992.46709 -3991.55068 -3989.07690     1.00019     0.48033    -0.03796
  Local    2364.91955  2122.71004  2146.96555   452.14456   766.98812   588.56264
  n-local -2680.95948 -2680.95948 -2680.95948     0.00000     0.00000     0.00000
  augment  1408.11589  1408.11589  1408.11589     0.00000     0.00000     0.00000
  Kinetic 10495.75995 10517.73630 10513.48599    -5.13796    -2.51249     8.10684
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.98834   -15.90244   -18.80208     0.73858     4.26124    -0.03697
  in kB     -22.01282   -11.29643   -13.35621     0.52466     3.02701    -0.02626
  external pressure =      -15.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.10 kB
  Total+kin.    -5.040      10.334       3.994       1.498       3.124      -0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.72777699 eV

  energy  without entropy=    -1431.59478176  energy(sigma->0) =    -1431.68344525
 
 d Force =-0.9215988E-01[-0.223E+00, 0.383E-01]  d Energy =-0.9205898E-01-0.101E-03
 d Force =-0.1037939E+02[-0.123E+02,-0.841E+01]  d Ewald  =-0.1037968E+02 0.289E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1463


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.727777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.329090 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5292: real time    0.6265
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4616.58       4584.23

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.1920: real time   15.5619


--------------------------------------- Iteration    695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0720
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6817: real time    3.6821
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8101: real time    3.8455

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8410592E-01  (-0.4683093E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.7005732 magnetization 

  free energy =  -0.143164363819E+04  energy without entropy=  -0.143150651977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0661: real time    0.1110
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6370: real time    3.6380
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7994: real time    3.8452

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6713803E-02  (-0.7351737E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6982758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.2956  2.2956  1.8778  1.8778  1.4672  1.4672  1.0383  1.0383  1.1040  0.9994
  0.9994  0.9361  0.6510  0.6510  0.5648  0.5648  0.6791  0.6791  0.5468  0.5468
  0.2075  0.5776  0.2719  0.2719  0.3831  0.3831  0.3454  0.3454  0.4189  0.4189
  0.3410  0.4209  0.4209  0.3734  0.3734  0.4678  0.4678  0.4040  0.4406

  free energy =  -0.143165035200E+04  energy without entropy=  -0.143151322184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0740
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.4113: real time    3.4117
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5483: real time    3.5828

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2754498E-03  (-0.4458111E-03)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6998717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.2344  2.2344  1.8026  1.8026  1.3979  1.3979  1.1145  1.1145  0.9297  0.9297
  0.8738  0.8738  0.5779  0.5779  0.6599  0.6599  0.5417  0.5417  0.4410  0.4410
  0.1911  0.5153  0.5153  0.3365  0.3365  0.2617  0.5114  0.3136  0.3136  0.3671
  0.3671  0.3822  0.3856  0.4402  0.4277

  free energy =  -0.143165062745E+04  energy without entropy=  -0.143151367224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    695(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0663
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1714: real time    2.1716
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2446: real time    2.2649

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3569140E-04  (-0.5050751E-04)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6998717 magnetization 

  free energy =  -0.143165066314E+04  energy without entropy=  -0.143151364390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.27954-17069.01735-17095.09521  -244.83919  -385.46810  -356.16348
  Hartree  2543.01811  2662.30550  2662.03366  -208.86181  -362.81967  -269.65054
  E(xc)   -3992.55471 -3991.57101 -3989.29123     0.96409     0.51870    -0.20746
  Local    2366.60088  2113.31796  2138.79364   459.56546   754.59247   617.38792
  n-local -2681.54377 -2681.54377 -2681.54377     0.00000     0.00000     0.00000
  augment  1408.03686  1408.03686  1408.03686     0.00000     0.00000     0.00000
  Kinetic 10495.80526 10518.17389 10514.59677    -5.91816    -2.72219     7.69870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.54839   -15.92940   -18.10075     0.91040     4.10120    -0.93486
  in kB     -21.70030   -11.31558   -12.85801     0.64671     2.91332    -0.66409
  external pressure =      -15.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.36 kB
  Total+kin.    -4.567      10.172       4.484       1.465       2.929      -0.853


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.65066314 eV

  energy  without entropy=    -1431.51364390  energy(sigma->0) =    -1431.60499006
 
 d Force =-0.7721147E-01[-0.207E+00, 0.527E-01]  d Energy =-0.7711386E-01-0.976E-04
 d Force =-0.9040781E+01[-0.110E+02,-0.710E+01]  d Ewald  =-0.9041002E+01 0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.650663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.251976 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5220: real time    0.6195
    FEWALD:  cpu time    0.0081: real time    0.0085

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4615.73       4586.34

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.3372: real time   15.7214


--------------------------------------- Iteration    696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0895
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7199: real time    3.7203
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0612
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8482: real time    3.9017

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6576368E-01  (-0.5911958E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7071910 magnetization 

  free energy =  -0.143158486377E+04  energy without entropy=  -0.143144634583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0585
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6132: real time    3.6137
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7515: real time    3.7677

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7734863E-02  (-0.8347227E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7060045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.2330  2.2330  1.8776  1.8776  1.4321  1.4321  1.0947  1.0947  0.9559  0.9559
  0.8930  0.8930  0.7933  0.7933  0.5553  0.5553  0.5146  0.5146  0.5261  0.5261
  0.5809  0.3255  0.3255  0.2414  0.2414  0.4847  0.4847  0.4939  0.4939  0.3896
  0.3896  0.3020  0.3020  0.3944  0.3944  0.3603  0.3974

  free energy =  -0.143159259863E+04  energy without entropy=  -0.143145382359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0661
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.4064: real time    3.4071
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5444: real time    3.5707

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3916300E-03  (-0.4986889E-03)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7064056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.2166  2.2166  1.9250  1.9250  1.4428  1.4428  1.1119  1.1119  0.9509  0.9509
  0.9107  0.9107  0.8121  0.8121  0.5557  0.5557  0.5799  0.5799  0.5575  0.5575
  0.5761  0.4632  0.4632  0.2211  0.4989  0.4989  0.3457  0.3457  0.2651  0.3070
  0.3070  0.3723  0.3723  0.3355  0.3985  0.3985  0.4227  0.4024

  free energy =  -0.143159299026E+04  energy without entropy=  -0.143145438820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    696(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0661
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1869: real time    2.1871
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2498: real time    2.2808

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3388659E-04  (-0.5896799E-04)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7064056 magnetization 

  free energy =  -0.143159302415E+04  energy without entropy=  -0.143145435925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0350: real time    0.0350
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.2070: real time    0.2070
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.64698-17066.46934-17089.70280  -247.33713  -377.92189  -373.47970
  Hartree  2540.98688  2668.36010  2665.07727  -211.07098  -357.73867  -281.44360
  E(xc)   -3992.64095 -3991.57334 -3989.51136     0.92496     0.56930    -0.37816
  Local    2370.04806  2104.92091  2130.71082   465.16743   741.93886   646.31216
  n-local -2682.03698 -2682.03698 -2682.03698     0.00000     0.00000     0.00000
  augment  1407.97798  1407.97798  1407.97798     0.00000     0.00000     0.00000
  Kinetic 10495.85591 10518.35317 10515.67417    -6.65677    -2.96528     7.31835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.08755   -16.09897   -17.44239     1.02750     3.88232    -1.67094
  in kB     -21.37294   -11.43604   -12.39034     0.72989     2.75784    -1.18696
  external pressure =      -15.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      3.59 kB
  Total+kin.    -4.070       9.881       4.966       1.419       2.712      -1.397


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.59302415 eV

  energy  without entropy=    -1431.45435925  energy(sigma->0) =    -1431.54680252
 
 d Force =-0.5751881E-01[-0.187E+00, 0.720E-01]  d Energy =-0.5763899E-01 0.120E-03
 d Force =-0.7572838E+01[-0.950E+01,-0.564E+01]  d Ewald  =-0.7572979E+01 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.593024  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.194337 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5323: real time    0.5902
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4620.94       4583.95

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3360: real time   15.6380


--------------------------------------- Iteration    697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0767
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7976: real time    3.7979
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9271: real time    3.9671

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4173479E-01  (-0.6085879E-02)
 number of electron     895.9999894 magnetization 
 augmentation part      199.7128321 magnetization 

  free energy =  -0.143155125548E+04  energy without entropy=  -0.143141399478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0780
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6429: real time    3.6433
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7824: real time    3.8189

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7703218E-02  (-0.8299655E-02)
 number of electron     895.9999894 magnetization 
 augmentation part      199.7107854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.2058  2.2058  1.8740  1.7637  1.3989  1.3133  1.3133  1.0984  1.0984  0.9638
  0.9638  0.8000  0.7078  0.7078  0.5739  0.5739  0.6143  0.4853  0.4853  0.1949
  0.4866  0.4866  0.3062  0.3062  0.3395  0.3395  0.5011  0.4059  0.4059  0.4429
  0.3964  0.3964  0.3135  0.3595  0.3448

  free energy =  -0.143155895870E+04  energy without entropy=  -0.143142167936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0626
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3996: real time    3.4000
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0616
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5386: real time    3.5576

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3922030E-03  (-0.4878029E-03)
 number of electron     895.9999894 magnetization 
 augmentation part      199.7108889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1994  2.1994  1.8776  1.7720  1.4058  1.3063  1.3063  1.0154  1.0154  1.0920
  1.0920  0.7993  0.6965  0.6965  0.5341  0.5341  0.5652  0.5652  0.6054  0.1967
  0.3445  0.3445  0.4782  0.4782  0.3457  0.3457  0.4481  0.4481  0.4833  0.4084
  0.4084  0.3890  0.3890  0.3184  0.3479  0.3479

  free energy =  -0.143155935090E+04  energy without entropy=  -0.143142195759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    697(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0618
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.1916: real time    2.1925
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2546: real time    2.2822

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3396677E-04  (-0.5609421E-04)
 number of electron     895.9999894 magnetization 
 augmentation part      199.7108889 magnetization 

  free energy =  -0.143155938486E+04  energy without entropy=  -0.143142210440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0441
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0018
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.05981-17064.46083-17084.28103  -248.82069  -370.31324  -390.57690
  Hartree  2538.12479  2674.19436  2667.40288  -212.49983  -352.74037  -293.12919
  E(xc)   -3992.71635 -3991.55604 -3989.72575     0.88348     0.62674    -0.55600
  Local    2375.24713  2097.19927  2123.23727   468.85796   729.25685   675.04329
  n-local -2682.47669 -2682.47669 -2682.47669     0.00000     0.00000     0.00000
  augment  1407.94159  1407.94159  1407.94159     0.00000     0.00000     0.00000
  Kinetic 10495.96970 10518.30920 10516.69768    -7.32941    -3.21987     6.98035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.60110   -16.48061   -16.83553     1.09150     3.61011    -2.23845
  in kB     -21.02739   -11.70714   -11.95926     0.77536     2.56447    -1.59010
  external pressure =      -14.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      3.77 kB
  Total+kin.    -3.550       9.415       5.433       1.365       2.478      -1.837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.55938486 eV

  energy  without entropy=    -1431.42210440  energy(sigma->0) =    -1431.51362471
 
 d Force =-0.3331927E-01[-0.162E+00, 0.956E-01]  d Energy =-0.3363928E-01 0.320E-03
 d Force =-0.6017511E+01[-0.794E+01,-0.409E+01]  d Ewald  =-0.6017545E+01 0.337E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.559385  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.160697 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5329: real time    0.6429
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4623.61       4584.80

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4679: real time   15.7975


--------------------------------------- Iteration    698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0755
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7654: real time    3.7659
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8906: real time    3.9309

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1422124E-01  (-0.6296454E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7171686 magnetization 

  free energy =  -0.143154512966E+04  energy without entropy=  -0.143141334820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0679
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6266: real time    3.6270
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.7900

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8261039E-02  (-0.8892069E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7185333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1552  2.1552  1.9140  1.9140  1.3368  1.3368  1.3336  1.1834  1.1834  1.0198
  1.0198  0.7793  0.7793  0.8206  0.5895  0.5895  0.6737  0.6737  0.2009  0.4868
  0.4868  0.6203  0.3436  0.3436  0.4924  0.4924  0.3103  0.3103  0.4799  0.3894
  0.3894  0.4163  0.4163  0.3512  0.3580  0.3996  0.4079  0.4079

  free energy =  -0.143155339070E+04  energy without entropy=  -0.143142160897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0860
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5024: real time    3.5028
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6318: real time    3.6846

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3984177E-03  (-0.5480022E-03)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7164915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.1128  2.1128  1.9818  1.9818  1.3701  1.3701  1.2795  1.2224  1.2224  1.0430
  1.0430  0.8302  0.8302  0.8489  0.7100  0.7100  0.5573  0.5573  0.6075  0.6075
  0.6326  0.1993  0.4928  0.4928  0.4224  0.4224  0.3591  0.3591  0.3129  0.3129
  0.2887  0.4103  0.4103  0.4685  0.4071  0.4071  0.3516  0.3516  0.3711

  free energy =  -0.143155378912E+04  energy without entropy=  -0.143142205045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    698(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0680
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2648: real time    2.2652
       DOS:  cpu time    0.0021: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    2.3277: real time    2.3670

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4229423E-04  (-0.6490875E-04)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7164915 magnetization 

  free energy =  -0.143155383141E+04  energy without entropy=  -0.143142191335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.63732-17062.91618-17078.82635  -249.19382  -362.61898  -407.35344
  Hartree  2534.27293  2679.59251  2669.90222  -212.88132  -347.56471  -304.74397
  E(xc)   -3992.77530 -3991.51601 -3989.92728     0.83955     0.68851    -0.74318
  Local    2382.46028  2090.34558  2115.51939   470.25487   716.25789   703.48886
  n-local -2682.86852 -2682.86852 -2682.86852     0.00000     0.00000     0.00000
  augment  1407.93470  1407.93470  1407.93470     0.00000     0.00000     0.00000
  Kinetic 10496.14718 10517.99653 10517.59617    -7.90622    -3.47867     6.71241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.09753   -17.06286   -16.30115     1.11306     3.28404    -2.63931
  in kB     -20.66967   -12.12075   -11.57965     0.79067     2.33285    -1.87486
  external pressure =      -14.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.88 kB
  Total+kin.    -3.019       8.788       5.873       1.314       2.224      -2.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.55383141 eV

  energy  without entropy=    -1431.42191335  energy(sigma->0) =    -1431.50985873
 
 d Force =-0.5364759E-02[-0.134E+00, 0.123E+00]  d Energy =-0.5553453E-02 0.189E-03
 d Force =-0.4421810E+01[-0.635E+01,-0.250E+01]  d Ewald  =-0.4421739E+01-0.706E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.553831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.155144 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5308: real time    0.6365
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4630.92       4589.16

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5705: real time   15.9708


--------------------------------------- Iteration    699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0892
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.8279: real time    3.8283
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.9514: real time    4.0069

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1628006E-01  (-0.6406565E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7244190 magnetization 

  free energy =  -0.143157006917E+04  energy without entropy=  -0.143144800838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0670
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6136: real time    3.6139
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7567: real time    3.7772

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8652859E-02  (-0.9342803E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7179300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.0819  2.0819  2.0196  2.0196  1.5067  1.5067  1.2269  1.2269  0.8505  0.8505
  0.8990  0.8990  0.6735  0.6735  0.5763  0.5763  0.6578  0.6578  0.2242  0.2291
  0.4133  0.4133  0.4582  0.4582  0.5399  0.4803  0.4803  0.3760  0.3760  0.4424
  0.3899  0.3899  0.3467  0.3467  0.3559  0.4002

  free energy =  -0.143157872203E+04  energy without entropy=  -0.143145672267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0783
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.5783: real time    3.5787
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7157: real time    3.7504

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4394283E-03  (-0.6036185E-03)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7188293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.0802  2.0802  2.0189  2.0189  1.5210  1.5210  1.2835  1.2835  0.8306  0.8306
  0.8664  0.8381  0.8381  0.7641  0.7641  0.5219  0.5219  0.5470  0.5470  0.2256
  0.2274  0.4116  0.4116  0.5875  0.5267  0.5267  0.4090  0.4090  0.5049  0.3950
  0.3950  0.3203  0.3203  0.3945  0.3945  0.3792  0.3963

  free energy =  -0.143157916146E+04  energy without entropy=  -0.143145709904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    699(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1078
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2811: real time    2.2826
       DOS:  cpu time    0.0017: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3438: real time    2.4213

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2961019E-04  (-0.7263305E-04)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7188293 magnetization 

  free energy =  -0.143157919107E+04  energy without entropy=  -0.143145718427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.47548-17061.73600-17073.33432  -248.37476  -354.82385  -423.70085
  Hartree  2529.48681  2684.62047  2672.04866  -212.23597  -342.34922  -316.18783
  E(xc)   -3992.83065 -3991.46708 -3990.11851     0.78853     0.75670    -0.94126
  Local    2391.62227  2084.09384  2107.99806   469.24273   703.11098   731.47277
  n-local -2683.13967 -2683.13967 -2683.13967     0.00000     0.00000     0.00000
  augment  1407.92403  1407.92403  1407.92403     0.00000     0.00000     0.00000
  Kinetic 10496.37193 10517.41212 10518.31982    -8.35898    -3.76015     6.51301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.67223   -17.92377   -15.93341     1.06154     2.93446    -2.84415
  in kB     -20.36756   -12.73230   -11.31843     0.75407     2.08452    -2.02036
  external pressure =      -14.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.87 kB
  Total+kin.    -2.552       7.950       6.215       1.245       1.970      -2.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.57919107 eV

  energy  without entropy=    -1431.45718427  energy(sigma->0) =    -1431.53852214
 
 d Force = 0.2527679E-01[-0.103E+00, 0.154E+00]  d Energy = 0.2535966E-01-0.829E-04
 d Force =-0.2834213E+01[-0.477E+01,-0.898E+00]  d Ewald  =-0.2834033E+01-0.179E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.579191  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.180504 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5286: real time    0.6738
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4635.42       4589.16

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7100: real time   16.1589


--------------------------------------- Iteration    700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0898
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7738: real time    3.7741
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9003: real time    3.9554

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4921958E-01  (-0.5581898E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7216587 magnetization 

  free energy =  -0.143162838104E+04  energy without entropy=  -0.143152043396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0266
     EDDAV:  cpu time    3.6394: real time    3.6397
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8065

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8626816E-02  (-0.9289910E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7218787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.1033  2.1033  2.0603  2.0603  1.6125  1.6125  1.5742  1.1420  1.1420  1.0464
  1.0464  0.8629  0.8629  0.5697  0.5697  0.7340  0.6236  0.6236  0.6675  0.6675
  0.4003  0.4003  0.4486  0.4486  0.4975  0.4975  0.2413  0.2719  0.2719  0.4088
  0.4088  0.4796  0.3289  0.3289  0.4215  0.4215  0.3823  0.3823  0.3947

  free energy =  -0.143163700785E+04  energy without entropy=  -0.143152890519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4683: real time    3.4695
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5968: real time    3.6269

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3890836E-03  (-0.5746745E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7216018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1895  2.1895  2.0958  1.6938  1.6938  1.5204  1.1680  1.1680  0.9809  0.9809
  0.8674  0.8674  0.7904  0.6232  0.6232  0.6096  0.6096  0.4799  0.4799  0.5290
  0.4532  0.4532  0.3316  0.3316  0.2499  0.4446  0.4446  0.3117  0.3922  0.3922
  0.3366  0.4396  0.3910  0.3852  0.3852

  free energy =  -0.143163739694E+04  energy without entropy=  -0.143152925116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    700(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0602
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2599: real time    2.2601
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3239: real time    2.3474

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4355775E-04  (-0.7152759E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7216018 magnetization 

  free energy =  -0.143163744050E+04  energy without entropy=  -0.143152922025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17207.64038-17060.80247-17067.80144  -246.29892  -346.91964  -439.50482
  Hartree  2523.68444  2689.69530  2674.18202  -210.87004  -336.82163  -327.53558
  E(xc)   -3992.86071 -3991.39519 -3990.28381     0.73097     0.82736    -1.14845
  Local    2403.00758  2078.03800  2100.41842   466.09129   689.48872   758.89861
  n-local -2683.36609 -2683.36609 -2683.36609     0.00000     0.00000     0.00000
  augment  1407.95469  1407.95469  1407.95469     0.00000     0.00000     0.00000
  Kinetic 10496.64897 10516.56557 10518.87358    -8.66908    -4.05949     6.39996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.20299   -18.94167   -15.65411     0.98422     2.51532    -2.89029
  in kB     -20.03422   -13.45537   -11.12002     0.69915     1.78678    -2.05314
  external pressure =      -14.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.82 kB
  Total+kin.    -2.065       6.995       6.517       1.191       1.683      -2.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.63744050 eV

  energy  without entropy=    -1431.52922025  energy(sigma->0) =    -1431.60136708
 
 d Force = 0.5824040E-01[-0.701E-01, 0.187E+00]  d Energy = 0.5824942E-01-0.902E-05
 d Force =-0.1301568E+01[-0.326E+01, 0.653E+00]  d Ewald  =-0.1301302E+01-0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1285


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.637440  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.238753 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5343: real time    0.6226
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4637.25       4589.02

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5537: real time   15.8792


--------------------------------------- Iteration    701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0571
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7221: real time    3.7224
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8479: real time    3.8697

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8503962E-01  (-0.4077721E-02)
 number of electron     895.9999580 magnetization 
 augmentation part      199.7291575 magnetization 

  free energy =  -0.143172243655E+04  energy without entropy=  -0.143163128686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6398: real time    3.6401
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8026

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6918752E-02  (-0.7733595E-02)
 number of electron     895.9999580 magnetization 
 augmentation part      199.7213833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2034  2.2034  2.1382  1.8011  1.5875  1.2925  1.2925  1.3956  1.1988  0.9450
  0.9450  0.6990  0.6990  0.7811  0.7811  0.7187  0.7187  0.5401  0.5401  0.2363
  0.4694  0.4694  0.3086  0.3086  0.5221  0.2908  0.4332  0.4332  0.3782  0.3782
  0.3994  0.3994  0.4359  0.4359  0.4287  0.3655  0.3934

  free energy =  -0.143172935531E+04  energy without entropy=  -0.143163821379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0676
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4892: real time    3.4896
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6331: real time    3.6512

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3024044E-03  (-0.4972338E-03)
 number of electron     895.9999580 magnetization 
 augmentation part      199.7238486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.2121  2.2121  2.1520  1.7768  1.5268  1.5268  1.3233  1.3233  1.1409  0.9509
  0.9509  0.7803  0.7803  0.8183  0.7820  0.7148  0.7148  0.5521  0.5521  0.5084
  0.5084  0.2148  0.4602  0.4602  0.3139  0.3139  0.5129  0.2827  0.3706  0.3706
  0.3256  0.3977  0.3977  0.4261  0.4261  0.3709  0.4261  0.4042

  free energy =  -0.143172965771E+04  energy without entropy=  -0.143163861442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    701(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.0849
    SETDIJ:  cpu time    0.0246: real time    0.0262
     EDDAV:  cpu time    2.2282: real time    2.2285
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3117: real time    2.3419

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2352895E-04  (-0.5966738E-04)
 number of electron     895.9999580 magnetization 
 augmentation part      199.7238486 magnetization 

  free energy =  -0.143172968124E+04  energy without entropy=  -0.143163859303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0642: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.16223-17059.98453-17062.22830  -242.92116  -338.90575  -454.64674
  Hartree  2516.68686  2694.21179  2675.74569  -208.42377  -331.17893  -338.40543
  E(xc)   -3992.85913 -3991.29651 -3990.41920     0.66782     0.89520    -1.36537
  Local    2416.64588  2072.49458  2093.23991   460.42992   675.65869   785.22947
  n-local -2683.49035 -2683.49035 -2683.49035     0.00000     0.00000     0.00000
  augment  1408.01934  1408.01934  1408.01934     0.00000     0.00000     0.00000
  Kinetic 10497.00092 10515.49967 10519.30785    -8.82700    -4.36644     6.35487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.79020   -20.17749   -15.45654     0.92581     2.10277    -2.83320
  in kB     -19.74099   -14.33325   -10.97968     0.65766     1.49372    -2.01259
  external pressure =      -15.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.68 kB
  Total+kin.    -1.637       5.884       6.779       1.182       1.415      -2.591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.72968124 eV

  energy  without entropy=    -1431.63859303  energy(sigma->0) =    -1431.69931850
 
 d Force = 0.9252935E-01[-0.362E-01, 0.221E+00]  d Energy = 0.9224074E-01 0.289E-03
 d Force = 0.1304775E+00[-0.185E+01, 0.211E+01]  d Ewald  = 0.1308179E+00-0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.729681  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.330994 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5290: real time    0.6027
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36838.41 KBytes
  max/ min on nodes  :       4636.97       4586.06

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5122: real time   15.7669


--------------------------------------- Iteration    702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0625
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7322: real time    3.7325
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8566: real time    3.8831

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1192121E+00  (-0.4042480E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7286833 magnetization 

  free energy =  -0.143184886981E+04  energy without entropy=  -0.143177632608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0768
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6299: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8030

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7469723E-02  (-0.8134278E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7235659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.1944  2.0807  2.0807  1.8453  1.2930  1.2930  1.3928  1.2891  1.2891  0.8401
  0.8401  0.9573  0.9010  0.6021  0.6021  0.6764  0.5711  0.5711  0.5577  0.4833
  0.4833  0.4511  0.4511  0.2447  0.2447  0.2582  0.4066  0.4066  0.3656  0.3656
  0.4420  0.3991  0.3550  0.3690  0.3690

  free energy =  -0.143185633953E+04  energy without entropy=  -0.143178378983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0624: real time    0.0929
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.4767: real time    3.4770
       DOS:  cpu time    0.0021: real time    0.0047
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6305: real time    3.6645

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3180966E-03  (-0.5192526E-03)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7238382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2401  2.0577  2.0577  1.9389  1.3931  1.3493  1.3493  1.2733  1.2733  0.8877
  0.8877  0.8936  0.8464  0.8464  0.5656  0.5656  0.6135  0.6135  0.2384  0.2384
  0.4310  0.4310  0.5580  0.4850  0.4850  0.2718  0.3707  0.3707  0.4126  0.4126
  0.4241  0.4241  0.4235  0.4235  0.3681  0.3681

  free energy =  -0.143185665763E+04  energy without entropy=  -0.143178417578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    702(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0885
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2854: real time    2.2857
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3582: real time    2.4021

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3195890E-04  (-0.6263255E-04)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7238382 magnetization 

  free energy =  -0.143185668959E+04  energy without entropy=  -0.143178419936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.03174-17059.14693-17056.62474  -238.21721  -330.79094  -469.00246
  Hartree  2509.30765  2698.69910  2677.20012  -204.97933  -325.70337  -349.03333
  E(xc)   -3992.82911 -3991.17881 -3990.52377     0.59463     0.95549    -1.59270
  Local    2431.86014  2066.94877  2086.13494   452.28940   661.85947   810.56962
  n-local -2683.51925 -2683.51925 -2683.51925     0.00000     0.00000     0.00000
  augment  1408.11257  1408.11257  1408.11257     0.00000     0.00000     0.00000
  Kinetic 10497.32687 10514.13862 10519.48082    -8.82368    -4.67426     6.38825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.40434   -21.57740   -15.37078     0.86382     1.64639    -2.67063
  in kB     -19.46690   -15.32769   -10.91876     0.61362     1.16953    -1.89711
  external pressure =      -15.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.46 kB
  Total+kin.    -1.251       4.663       6.979       1.197       1.130      -2.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.85668959 eV

  energy  without entropy=    -1431.78419936  energy(sigma->0) =    -1431.83252618
 
 d Force = 0.1271999E+00[-0.153E-02, 0.256E+00]  d Energy = 0.1270083E+00 0.192E-03
 d Force = 0.1428003E+01[-0.583E+00, 0.344E+01]  d Ewald  = 0.1428393E+01-0.390E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1199


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.856690  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.458002 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5298: real time    0.5948
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4633.03       4584.66

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5652: real time   15.8578


--------------------------------------- Iteration    703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0628
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7891: real time    3.7895
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9151: real time    3.9422

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1540507E+00  (-0.3659404E-02)
 number of electron     895.9999488 magnetization 
 augmentation part      199.7268161 magnetization 

  free energy =  -0.143201070837E+04  energy without entropy=  -0.143195661143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6049: real time    3.6052
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7413: real time    3.7677

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7434821E-02  (-0.8041596E-02)
 number of electron     895.9999488 magnetization 
 augmentation part      199.7233915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2194  2.0463  2.0463  1.9311  1.4280  1.4280  1.4345  1.2670  1.2670  1.1010
  1.1010  0.8539  0.8539  0.7573  0.7573  0.5992  0.5992  0.5380  0.5380  0.4792
  0.4792  0.2162  0.4631  0.4631  0.2810  0.2810  0.5081  0.5081  0.4194  0.4194
  0.3730  0.3730  0.4365  0.4365  0.3619  0.3619  0.3813  0.3813

  free energy =  -0.143201814319E+04  energy without entropy=  -0.143196404957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0779
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4580: real time    3.4583
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6099: real time    3.6318

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3558746E-03  (-0.4794614E-03)
 number of electron     895.9999488 magnetization 
 augmentation part      199.7232630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2189  2.0680  2.0680  1.8378  1.4878  1.4878  1.4685  1.2793  1.2793  1.0766
  1.0766  0.7103  0.7103  0.8368  0.8368  0.8302  0.8302  0.5378  0.5378  0.5400
  0.5400  0.2175  0.4880  0.4880  0.4292  0.4292  0.2694  0.2694  0.5373  0.3626
  0.3626  0.4109  0.4109  0.4584  0.3573  0.3573  0.3867  0.3867  0.3946

  free energy =  -0.143201849906E+04  energy without entropy=  -0.143196435066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    703(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0614
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2725: real time    2.2728
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3399: real time    2.3620

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2049512E-04  (-0.5803770E-04)
 number of electron     895.9999488 magnetization 
 augmentation part      199.7232630 magnetization 

  free energy =  -0.143201851956E+04  energy without entropy=  -0.143196442558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5567: real time    0.5578
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.19692-17058.15562-17051.01319  -232.18293  -322.59627  -482.44734
  Hartree  2501.36604  2702.72644  2678.51383  -200.61654  -320.01862  -359.11835
  E(xc)   -3992.76538 -3991.04626 -3990.59623     0.51148     1.00635    -1.82473
  Local    2448.67025  2061.60744  2079.03782   441.77546   647.74012   834.47223
  n-local -2683.40042 -2683.40042 -2683.40042     0.00000     0.00000     0.00000
  augment  1408.22247  1408.22247  1408.22247     0.00000     0.00000     0.00000
  Kinetic 10497.63763 10512.56006 10519.41873    -8.67228    -4.96638     6.46224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.09782   -23.11736   -15.44848     0.81519     1.16520    -2.45595
  in kB     -19.24916   -16.42161   -10.97396     0.57908     0.82771    -1.74461
  external pressure =      -15.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.16 kB
  Total+kin.    -0.947       3.355       7.076       1.243       0.840      -2.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.01851956 eV

  energy  without entropy=    -1431.96442558  energy(sigma->0) =    -1432.00048823
 
 d Force = 0.1619769E+00[ 0.331E-01, 0.291E+00]  d Energy = 0.1618300E+00 0.147E-03
 d Force = 0.2561849E+01[ 0.517E+00, 0.461E+01]  d Ewald  = 0.2562268E+01-0.419E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1205


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.018520  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.619832 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5297: real time    0.5923
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4637.39       4581.28

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5381: real time   15.7910


--------------------------------------- Iteration    704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0706
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7534: real time    3.7537
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8820: real time    3.9143

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1895558E+00  (-0.3004444E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7248021 magnetization 

  free energy =  -0.143220805490E+04  energy without entropy=  -0.143217053729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0700
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6435: real time    3.6438
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.8070

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6759805E-02  (-0.7480053E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7192601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.3153  2.0494  1.9556  1.9556  1.6875  1.3723  1.3723  1.3436  1.2535  1.2535
  0.7801  0.7801  0.8224  0.7275  0.7275  0.5709  0.5709  0.4809  0.4809  0.2656
  0.2656  0.4431  0.4431  0.5053  0.2914  0.4066  0.4066  0.4570  0.4570  0.4012
  0.4012  0.3923  0.3730  0.3730  0.3927  0.3927

  free energy =  -0.143221481470E+04  energy without entropy=  -0.143217722198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0272
     EDDAV:  cpu time    3.4537: real time    3.4540
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5958: real time    3.6243

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2029711E-03  (-0.4631120E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7200043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.2566  2.2566  2.0002  2.0002  1.8606  1.3519  1.3519  1.3124  1.1781  1.1781
  0.8807  0.7609  0.7609  0.7418  0.7418  0.5870  0.5870  0.4928  0.4928  0.4061
  0.4061  0.2639  0.2639  0.5286  0.5286  0.4107  0.4107  0.2934  0.3904  0.3733
  0.3733  0.4031  0.4031  0.4132  0.4132  0.3927  0.3927

  free energy =  -0.143221501768E+04  energy without entropy=  -0.143217741706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    704(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0751
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1901: real time    2.1903
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2650: real time    2.2930

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1355888E-04  (-0.4891594E-04)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7200043 magnetization 

  free energy =  -0.143221503123E+04  energy without entropy=  -0.143217737620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0650: real time    0.0650
    FORHAR:  cpu time    0.0399: real time    0.0399
    MIXING:  cpu time    0.0071: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.56079-17056.88731-17045.42823  -224.83508  -314.35288  -494.85591
  Hartree  2492.10282  2706.74240  2679.76159  -195.58128  -314.15887  -368.60162
  E(xc)   -3992.66402 -3990.90024 -3990.63947     0.41352     1.04707    -2.05900
  Local    2467.77206  2055.88591  2071.92031   429.13777   633.38471   856.75490
  n-local -2683.16613 -2683.16613 -2683.16613     0.00000     0.00000     0.00000
  augment  1408.33203  1408.33203  1408.33203     0.00000     0.00000     0.00000
  Kinetic 10497.93650 10510.79625 10519.14275    -8.36663    -5.21990     6.55149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.87903   -24.82857   -15.70864     0.76829     0.70013    -2.21014
  in kB     -19.09374   -17.63718   -11.15876     0.54576     0.49734    -1.56999
  external pressure =      -15.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.75 kB
  Total+kin.    -0.735       1.944       7.055       1.306       0.571      -2.563


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.21503123 eV

  energy  without entropy=    -1432.17737620  energy(sigma->0) =    -1432.20247956
 
 d Force = 0.1967849E+00[ 0.682E-01, 0.325E+00]  d Energy = 0.1965117E+00 0.273E-03
 d Force = 0.3510003E+01[ 0.143E+01, 0.559E+01]  d Ewald  = 0.3510437E+01-0.434E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.215031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.816344 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5388: real time    0.6286
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4638.52       4579.03

    ORTHCH:  cpu time    0.2530: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4620: real time   15.7706


--------------------------------------- Iteration    705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0755
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.7243: real time    3.7247
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.8896

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2232691E+00  (-0.3658271E-02)
 number of electron     895.9999709 magnetization 
 augmentation part      199.7204402 magnetization 

  free energy =  -0.143243828678E+04  energy without entropy=  -0.143241398853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0752
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6242: real time    3.6245
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7699: real time    3.7976

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7438969E-02  (-0.8345727E-02)
 number of electron     895.9999709 magnetization 
 augmentation part      199.7160269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2309  2.2309  1.9789  1.9789  1.8891  1.4241  1.4241  1.4261  1.2570  1.2570
  0.7797  0.7797  0.8943  0.8943  0.6614  0.6614  0.6636  0.4978  0.4978  0.2010
  0.4819  0.4819  0.5403  0.5403  0.2491  0.4238  0.4238  0.3071  0.4328  0.4328
  0.3428  0.3428  0.4558  0.4395  0.4395  0.3936  0.3936  0.3629  0.4033

  free energy =  -0.143244572575E+04  energy without entropy=  -0.143242173662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0718
    SETDIJ:  cpu time    0.0250: real time    0.0259
     EDDAV:  cpu time    3.4268: real time    3.4272
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5607: real time    3.5969

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3221165E-03  (-0.4893113E-03)
 number of electron     895.9999709 magnetization 
 augmentation part      199.7162651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2078  2.2078  1.8919  1.8919  1.7048  1.7048  1.1635  1.1635  0.9138  0.9138
  0.8935  0.7447  0.7447  0.6150  0.6150  0.6944  0.6367  0.1863  0.5131  0.5131
  0.4498  0.4498  0.2654  0.3816  0.3816  0.5182  0.3434  0.3434  0.3891  0.3891
  0.4296  0.4296  0.4444  0.3650  0.3358

  free energy =  -0.143244604786E+04  energy without entropy=  -0.143242184896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    705(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0866
    SETDIJ:  cpu time    0.0240: real time    0.0252
     EDDAV:  cpu time    2.2259: real time    2.2261
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2894: real time    2.3403

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3075646E-04  (-0.5779828E-04)
 number of electron     895.9999709 magnetization 
 augmentation part      199.7162651 magnetization 

  free energy =  -0.143244607862E+04  energy without entropy=  -0.143242187263E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0708: real time    0.0708
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.98292-17055.23714-17039.91767  -216.21238  -306.10440  -506.10553
  Hartree  2482.79609  2710.32623  2681.08350  -189.81543  -308.32661  -377.38069
  E(xc)   -3992.52557 -3990.73687 -3990.63888     0.30255     1.06640    -2.28866
  Local    2487.69314  2050.14747  2064.71381   414.44432   618.98255   877.16988
  n-local -2682.80057 -2682.80057 -2682.80057     0.00000     0.00000     0.00000
  augment  1408.46427  1408.46427  1408.46427     0.00000     0.00000     0.00000
  Kinetic 10498.24613 10508.87971 10518.53915    -7.92311    -5.40427     6.60585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.74091   -26.58838   -16.18787     0.79595     0.21368    -1.99914
  in kB     -18.99563   -18.88727   -11.49919     0.56541     0.15179    -1.42011
  external pressure =      -16.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.27 kB
  Total+kin.    -0.611       0.523       6.885       1.431       0.297      -2.567


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.44607862 eV

  energy  without entropy=    -1432.42187263  energy(sigma->0) =    -1432.43800996
 
 d Force = 0.2314973E+00[ 0.103E+00, 0.360E+00]  d Energy = 0.2310474E+00 0.450E-03
 d Force = 0.4260812E+01[ 0.214E+01, 0.638E+01]  d Ewald  = 0.4261251E+01-0.440E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1388


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.446079  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.047391 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5337: real time    0.6514
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4639.50       4573.12

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4628: real time   15.8626


--------------------------------------- Iteration    706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0737
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7698: real time    3.7702
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9014: real time    3.9353

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2578540E+00  (-0.3901602E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.7160775 magnetization 

  free energy =  -0.143270390184E+04  energy without entropy=  -0.143268979156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0752
    SETDIJ:  cpu time    0.0243: real time    0.0248
     EDDAV:  cpu time    3.5964: real time    3.5969
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7274: real time    3.7674

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7132028E-02  (-0.7840800E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.7113673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.2317  2.2317  1.9047  1.6844  1.6844  1.4306  1.4306  1.0873  1.0873  0.7512
  0.7512  0.8538  0.8538  0.8076  0.8076  0.7847  0.1785  0.5171  0.5171  0.4620
  0.4620  0.5684  0.5684  0.4207  0.4207  0.2834  0.3478  0.3478  0.3841  0.3841
  0.4160  0.4160  0.3252  0.3453  0.3916  0.4523  0.4523

  free energy =  -0.143271103386E+04  energy without entropy=  -0.143269724773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0766
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4526: real time    3.4530
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5963: real time    3.6264

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2951320E-03  (-0.4501193E-03)
 number of electron     895.9999698 magnetization 
 augmentation part      199.7112121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2325  2.2325  1.7820  1.7820  1.7859  1.5989  1.2586  1.2586  0.9674  0.9674
  1.0177  0.7393  0.7393  0.7817  0.7817  0.7558  0.5569  0.5569  0.1544  0.5425
  0.5425  0.5702  0.5702  0.4445  0.4445  0.4118  0.4118  0.2812  0.3521  0.3521
  0.3849  0.3849  0.3433  0.3433  0.3352  0.4396  0.4396  0.3846

  free energy =  -0.143271132900E+04  energy without entropy=  -0.143269730738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    706(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0720
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.1726: real time    2.1728
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2453: real time    2.2722

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2502115E-04  (-0.4718063E-04)
 number of electron     895.9999698 magnetization 
 augmentation part      199.7112121 magnetization 

  free energy =  -0.143271135402E+04  energy without entropy=  -0.143269741556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.27674-17053.12693-17034.54236  -206.37353  -297.90769  -516.07756
  Hartree  2473.10468  2713.91483  2682.25662  -183.15658  -302.43384  -385.47054
  E(xc)   -3992.34269 -3990.55401 -3990.59773     0.17660     1.06498    -2.51056
  Local    2508.72452  2043.95043  2057.77509   397.58661   604.53230   895.65328
  n-local -2682.33204 -2682.33204 -2682.33204     0.00000     0.00000     0.00000
  augment  1408.61864  1408.61864  1408.61864     0.00000     0.00000     0.00000
  Kinetic 10498.54398 10506.84308 10517.62864    -7.36074    -5.51714     6.61235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.59113   -28.31748   -16.82461     0.87235    -0.26139    -1.79304
  in kB     -18.88923   -20.11555   -11.95150     0.61968    -0.18568    -1.27370
  external pressure =      -16.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.75 kB
  Total+kin.    -0.511      -0.848       6.605       1.594       0.039      -2.574


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.71135402 eV

  energy  without entropy=    -1432.69741556  energy(sigma->0) =    -1432.70670786
 
 d Force = 0.2658543E+00[ 0.138E+00, 0.394E+00]  d Energy = 0.2652754E+00 0.579E-03
 d Force = 0.4807542E+01[ 0.265E+01, 0.696E+01]  d Ewald  = 0.4808000E+01-0.457E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.711354  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.312667 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5366: real time    0.6098
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4640.48       4568.06

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4274: real time   15.7028


--------------------------------------- Iteration    707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1165
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6867: real time    3.6872
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8184: real time    3.8958

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2915051E+00  (-0.4275772E-02)
 number of electron     895.9999605 magnetization 
 augmentation part      199.7098019 magnetization 

  free energy =  -0.143300283414E+04  energy without entropy=  -0.143299644525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0697
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6016: real time    3.6021
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7310: real time    3.7665

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7522075E-02  (-0.8215438E-02)
 number of electron     895.9999605 magnetization 
 augmentation part      199.7049099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.1696  2.1136  1.9978  1.9978  1.7099  1.2673  1.2155  1.2155  0.8690  0.8690
  0.8299  0.8299  0.8279  0.6740  0.6740  0.6483  0.6483  0.5379  0.5379  0.2035
  0.4612  0.4612  0.4151  0.4151  0.4795  0.4795  0.2692  0.3720  0.3720  0.3092
  0.3651  0.3651  0.4206  0.4206  0.3565

  free energy =  -0.143301035622E+04  energy without entropy=  -0.143300396632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0801
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4499: real time    3.4501
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5791: real time    3.6243

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3618132E-03  (-0.4774418E-03)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7068327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.1805  2.1286  2.0234  2.0234  1.6906  1.3185  1.2352  1.2352  0.8586  0.8586
  0.8847  0.8847  0.9002  0.6649  0.6649  0.5520  0.5520  0.6014  0.6014  0.4750
  0.4750  0.4587  0.4587  0.4886  0.4886  0.3104  0.3104  0.2946  0.2946  0.2867
  0.3787  0.3787  0.4005  0.4005  0.4265  0.3563

  free energy =  -0.143301071803E+04  energy without entropy=  -0.143300413194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    707(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0841
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2459: real time    2.2461
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3216: real time    2.3574

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1907705E-05  (-0.5830003E-04)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7068327 magnetization 

  free energy =  -0.143301071994E+04  energy without entropy=  -0.143300425719E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5555: real time    0.5562
    STRESS:  cpu time    0.1948: real time    0.1948
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0405: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.21713-17050.50521-17029.37391  -195.39748  -289.83177  -524.65938
  Hartree  2463.45535  2717.55698  2683.48988  -176.02760  -296.62416  -392.66003
  E(xc)   -3992.11192 -3990.34966 -3990.51330     0.03750     1.04016    -2.71593
  Local    2530.23766  2037.22285  2051.00990   379.11216   590.24510   911.86749
  n-local -2681.73772 -2681.73772 -2681.73772     0.00000     0.00000     0.00000
  augment  1408.81252  1408.81252  1408.81252     0.00000     0.00000     0.00000
  Kinetic 10498.82612 10504.72691 10516.41478    -6.71538    -5.54095     6.51731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.36660   -29.90482   -17.52934     1.00919    -0.71162    -1.65053
  in kB     -18.72973   -21.24313   -12.45211     0.71689    -0.50550    -1.17247
  external pressure =      -17.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.27 kB
  Total+kin.    -0.388      -2.085       6.275       1.797      -0.197      -2.623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.01071994 eV

  energy  without entropy=    -1433.00425719  energy(sigma->0) =    -1433.00856569
 
 d Force = 0.2998055E+00[ 0.172E+00, 0.427E+00]  d Energy = 0.2993659E+00 0.440E-03
 d Force = 0.5149717E+01[ 0.296E+01, 0.734E+01]  d Ewald  = 0.5150190E+01-0.473E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1750


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.010720  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.612033 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5406: real time    0.6323
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4642.59       4563.56

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4096: real time   15.8710


--------------------------------------- Iteration    708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0978
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6906: real time    3.6909
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8197: real time    3.8775

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3241377E+00  (-0.4232834E-02)
 number of electron     895.9999551 magnetization 
 augmentation part      199.7064582 magnetization 

  free energy =  -0.143333485571E+04  energy without entropy=  -0.143333371410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0653
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6522: real time    3.6525
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7811: real time    3.8112

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7930824E-02  (-0.8681946E-02)
 number of electron     895.9999551 magnetization 
 augmentation part      199.6974659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.1753  2.1753  2.0268  2.0268  1.6835  1.4703  1.2096  1.2096  0.9135  0.9135
  0.8292  0.8292  0.8844  0.6846  0.6846  0.6240  0.6240  0.5542  0.5542  0.6026
  0.6026  0.4482  0.4482  0.2364  0.3917  0.3917  0.3413  0.3413  0.2853  0.2853
  0.4751  0.4751  0.3792  0.3792  0.3417  0.4149  0.4149  0.4415

  free energy =  -0.143334278653E+04  energy without entropy=  -0.143334144169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0736
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3746: real time    3.3750
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5125: real time    3.5460

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3228710E-03  (-0.4866412E-03)
 number of electron     895.9999551 magnetization 
 augmentation part      199.6987428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1818  2.1818  2.0177  2.0177  1.7003  1.6039  1.1942  1.1942  0.9740  0.9740
  0.9069  0.7983  0.7983  0.6966  0.6966  0.7443  0.7443  0.5653  0.5653  0.5952
  0.5952  0.4826  0.4826  0.2261  0.3242  0.3242  0.4913  0.4913  0.2845  0.2845
  0.4213  0.4213  0.3848  0.3848  0.3757  0.3757  0.4346  0.4346  0.3508

  free energy =  -0.143334310940E+04  energy without entropy=  -0.143334205238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    708(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0650
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3347: real time    2.3349
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3953: real time    2.4249

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1869997E-04  (-0.6131143E-04)
 number of electron     895.9999551 magnetization 
 augmentation part      199.6987428 magnetization 

  free energy =  -0.143334312810E+04  energy without entropy=  -0.143334187989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5576
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.54338-17047.35320-17024.49133  -183.38219  -281.95637  -531.74732
  Hartree  2453.94143  2721.06746  2684.74571  -168.46281  -290.81535  -398.97507
  E(xc)   -3991.85961 -3990.14585 -3990.40238    -0.11651     0.98956    -2.90081
  Local    2551.77211  2030.00577  2044.44030   359.17256   576.13441   925.74844
  n-local -2681.02251 -2681.02251 -2681.02251     0.00000     0.00000     0.00000
  augment  1408.98203  1408.98203  1408.98203     0.00000     0.00000     0.00000
  Kinetic 10499.05581 10502.52049 10514.81527    -6.00937    -5.47364     6.29763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.30560   -31.57728   -18.56438     1.20168    -1.12139    -1.57713
  in kB     -18.68640   -22.43118   -13.18736     0.85362    -0.79659    -1.12033
  external pressure =      -18.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.65 kB
  Total+kin.    -0.409      -3.348       5.703       2.032      -0.399      -2.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.34312810 eV

  energy  without entropy=    -1433.34187989  energy(sigma->0) =    -1433.34271203
 
 d Force = 0.3324701E+00[ 0.205E+00, 0.460E+00]  d Energy = 0.3324082E+00 0.619E-04
 d Force = 0.5291478E+01[ 0.307E+01, 0.751E+01]  d Ewald  = 0.5291985E+01-0.506E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1347


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.343128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.944441 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5290: real time    0.6582
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4644.00       4560.05

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4738: real time   15.8844


--------------------------------------- Iteration    709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1308
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7122: real time    3.7126
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8397: real time    3.9332

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3531944E+00  (-0.4519033E-02)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6930095 magnetization 

  free energy =  -0.143369630377E+04  energy without entropy=  -0.143369879040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0612
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6491: real time    3.6494
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8042

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9111055E-02  (-0.9822161E-02)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6854552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.1566  2.1566  2.0075  2.0075  1.7307  1.3613  1.3613  1.2055  1.2055  0.7959
  0.7959  0.8019  0.8019  0.6836  0.6836  0.5084  0.5084  0.5798  0.5798  0.5353
  0.5353  0.3098  0.3098  0.3982  0.3982  0.2576  0.2576  0.4932  0.4932  0.4241
  0.4241  0.3430  0.3430  0.3936  0.3936  0.4178

  free energy =  -0.143370541483E+04  energy without entropy=  -0.143370818768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0834
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4520: real time    3.4524
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5966: real time    3.6297

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3710811E-03  (-0.5671033E-03)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6864332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.1573  2.1573  2.0214  2.0214  1.7164  1.3915  1.3915  1.1957  1.1957  0.8610
  0.8610  0.8070  0.8070  0.5532  0.5532  0.6501  0.6501  0.4963  0.4963  0.6219
  0.6219  0.3062  0.3062  0.4431  0.4431  0.2576  0.2576  0.5186  0.5186  0.4125
  0.4125  0.4485  0.4485  0.3667  0.3667  0.3451  0.3451

  free energy =  -0.143370578591E+04  energy without entropy=  -0.143370840223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    709(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0843
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2177: real time    2.2179
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2927: real time    2.3296

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2878907E-04  (-0.6090645E-04)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6864332 magnetization 

  free energy =  -0.143370581470E+04  energy without entropy=  -0.143370855983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5573: real time    0.5577
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0434: real time    0.0445
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.96662-17043.68553-17019.97904  -170.44365  -274.37069  -537.24880
  Hartree  2444.73588  2724.29279  2685.36629  -160.51952  -285.24044  -404.19516
  E(xc)   -3991.57751 -3989.94479 -3990.27183    -0.28066     0.91510    -3.05853
  Local    2572.82863  2022.40542  2038.68472   337.98564   562.53666   936.98326
  n-local -2680.20615 -2680.20615 -2680.20615     0.00000     0.00000     0.00000
  augment  1409.10431  1409.10431  1409.10431     0.00000     0.00000     0.00000
  Kinetic 10499.23156 10500.34108 10512.96495    -5.28263    -5.34635     5.93065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.48137   -33.32434   -19.96822     1.45918    -1.50573    -1.58858
  in kB     -18.81126   -23.67222   -14.18459     1.03654    -1.06961    -1.12846
  external pressure =      -18.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.13 kB
  Total+kin.    -0.625      -4.628       4.858       2.301      -0.580      -2.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.70581470 eV

  energy  without entropy=    -1433.70855983  energy(sigma->0) =    -1433.70672974
 
 d Force = 0.3627059E+00[ 0.235E+00, 0.491E+00]  d Energy = 0.3626866E+00 0.193E-04
 d Force = 0.5242362E+01[ 0.299E+01, 0.750E+01]  d Ewald  = 0.5242954E+01-0.592E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.705815  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.307127 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5293: real time    0.6221
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4650.75       4554.98

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4583: real time   15.8067


--------------------------------------- Iteration    710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0674
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7490: real time    3.7493
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8740: real time    3.9067

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3777432E+00  (-0.6244455E-02)
 number of electron     895.9999758 magnetization 
 augmentation part      199.6759511 magnetization 

  free energy =  -0.143408352907E+04  energy without entropy=  -0.143408941709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0685
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6424: real time    3.6428
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7797: real time    3.8055

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1069949E-01  (-0.1142619E-01)
 number of electron     895.9999758 magnetization 
 augmentation part      199.6745572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.2110  2.2110  1.9722  1.9722  1.6510  1.5840  1.5840  1.2111  1.2111  1.0532
  1.0532  0.7908  0.7908  0.6375  0.6375  0.7457  0.6072  0.6072  0.6480  0.6480
  0.5115  0.5115  0.3365  0.3365  0.2546  0.2546  0.3394  0.3394  0.4253  0.4253
  0.3427  0.3427  0.4107  0.4107  0.4588  0.4588  0.4460  0.4460  0.3667

  free energy =  -0.143409422855E+04  energy without entropy=  -0.143409969723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0588
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4926: real time    3.4929
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6279: real time    3.6451

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4290697E-03  (-0.6607974E-03)
 number of electron     895.9999758 magnetization 
 augmentation part      199.6737891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.2004  2.2004  1.9707  1.9707  1.7303  1.5402  1.3839  1.3839  1.0783  1.0783
  0.8787  0.6676  0.6676  0.7100  0.7100  0.5702  0.5340  0.5340  0.5016  0.5016
  0.3419  0.3419  0.2263  0.4646  0.4646  0.4142  0.4142  0.3032  0.3032  0.3830
  0.3830  0.2998  0.3384  0.4194  0.3811

  free energy =  -0.143409465762E+04  energy without entropy=  -0.143410050436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    710(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3264: real time    2.3267
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3888: real time    2.4271

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3684607E-04  (-0.7619171E-04)
 number of electron     895.9999758 magnetization 
 augmentation part      199.6737891 magnetization 

  free energy =  -0.143409469447E+04  energy without entropy=  -0.143410034380E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.17595-17039.54721-17015.91887  -156.71534  -267.17055  -541.08528
  Hartree  2436.00569  2727.25034  2686.28699  -152.14994  -279.63055  -408.43792
  E(xc)   -3991.26607 -3989.74126 -3990.11081    -0.44704     0.81985    -3.18391
  Local    2593.07933  2014.55171  2033.03128   315.67222   549.29894   945.60404
  n-local -2679.30679 -2679.30679 -2679.30679     0.00000     0.00000     0.00000
  augment  1409.21253  1409.21253  1409.21253     0.00000     0.00000     0.00000
  Kinetic 10499.37079 10498.22246 10510.85846    -4.59043    -5.17340     5.43013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.71195   -34.98971   -21.57869     1.76947    -1.85571    -1.67294
  in kB     -18.97506   -24.85523   -15.32860     1.25696    -1.31822    -1.18839
  external pressure =      -19.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.96 kB
  Total+kin.    -0.902      -5.814       3.851       2.593      -0.736      -3.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09469447 eV

  energy  without entropy=    -1434.10034380  energy(sigma->0) =    -1434.09657758
 
 d Force = 0.3890920E+00[ 0.260E+00, 0.518E+00]  d Energy = 0.3888798E+00 0.212E-03
 d Force = 0.5010442E+01[ 0.273E+01, 0.729E+01]  d Ewald  = 0.5011107E+01-0.665E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1331


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.094694  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.696007 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5283: real time    0.6218
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4651.17       4551.05

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6444: real time   15.9538


--------------------------------------- Iteration    711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0728
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7193: real time    3.7197
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8467: real time    3.8816

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3974263E+00  (-0.6309361E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6661186 magnetization 

  free energy =  -0.143449208389E+04  energy without entropy=  -0.143450002262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0742
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6342: real time    3.6345
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7631: real time    3.8039

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1142467E-01  (-0.1220203E-01)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6613491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1721  2.1721  1.9982  1.9982  1.6575  1.6575  1.4349  1.4349  1.0796  1.0796
  0.8470  0.8470  0.8328  0.6809  0.6809  0.4754  0.4754  0.6124  0.6124  0.5697
  0.2339  0.3102  0.3102  0.4618  0.4618  0.4918  0.4918  0.4037  0.4037  0.2871
  0.3277  0.3277  0.4439  0.3679  0.3679  0.3798  0.3890

  free energy =  -0.143450350855E+04  energy without entropy=  -0.143451181806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0743
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.5535: real time    3.5539
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6908: real time    3.7213

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4875329E-03  (-0.7072731E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6612386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.1790  2.1790  2.0417  2.0417  1.6331  1.6331  1.4381  1.4381  1.1035  1.1035
  0.9064  0.9064  0.8144  0.6788  0.6788  0.4776  0.4776  0.4517  0.4517  0.5853
  0.5853  0.6061  0.5629  0.2533  0.2533  0.2408  0.4428  0.4428  0.4979  0.3225
  0.3225  0.3173  0.3761  0.3761  0.3805  0.3805  0.4018  0.4202

  free energy =  -0.143450399609E+04  energy without entropy=  -0.143451224043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    711(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0740
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3452: real time    2.3455
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4061: real time    2.4471

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3709699E-04  (-0.7808163E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6612386 magnetization 

  free energy =  -0.143450403318E+04  energy without entropy=  -0.143451248531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5568: real time    0.5569
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0647: real time    0.0652
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.84850-17035.01410-17012.38687  -142.34383  -260.45408  -543.19376
  Hartree  2428.10265  2730.18238  2687.27150  -143.60582  -274.38874  -411.45655
  E(xc)   -3990.92530 -3989.52860 -3989.92057    -0.61271     0.70692    -3.27938
  Local    2611.98756  2006.45314  2027.94094   292.64305   536.95937   951.26846
  n-local -2678.36592 -2678.36592 -2678.36592     0.00000     0.00000     0.00000
  augment  1409.34055  1409.34055  1409.34055     0.00000     0.00000     0.00000
  Kinetic 10499.45813 10496.17330 10508.56310    -3.97825    -4.98174     4.83056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.88231   -36.39072   -23.18875     2.10245    -2.15827    -1.83067
  in kB     -19.09607   -25.85045   -16.47232     1.49349    -1.53314    -1.30043
  external pressure =      -20.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.70 kB
  Total+kin.    -1.155      -6.780       2.825       2.883      -0.858      -3.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.50403318 eV

  energy  without entropy=    -1434.51248531  energy(sigma->0) =    -1434.50685056
 
 d Force = 0.4095973E+00[ 0.279E+00, 0.540E+00]  d Energy = 0.4093387E+00 0.259E-03
 d Force = 0.4606765E+01[ 0.230E+01, 0.692E+01]  d Ewald  = 0.4607542E+01-0.777E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1241


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.504033  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.105346 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5271: real time    0.6135
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4654.83       4548.66

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6457: real time   15.9986


--------------------------------------- Iteration    712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0605
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7338: real time    3.7341
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.8843

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4114344E+00  (-0.5427008E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6533504 magnetization 

  free energy =  -0.143491543052E+04  energy without entropy=  -0.143492734816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6639: real time    3.6643
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8065: real time    3.8281

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1041144E-01  (-0.1106916E-01)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6487700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.1155  1.9539  1.8076  1.7671  1.7671  1.4701  1.4701  1.0507  1.0507  0.9852
  0.7102  0.7102  0.8509  0.8509  0.7563  0.7127  0.6214  0.6214  0.4618  0.4618
  0.1970  0.4177  0.4177  0.3324  0.3324  0.4344  0.4344  0.3822  0.3822  0.3073
  0.3073  0.3374  0.4454  0.3891  0.3891

  free energy =  -0.143492584196E+04  energy without entropy=  -0.143493761825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0641: real time    0.0890
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3927: real time    3.3930
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5503: real time    3.5764

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4352297E-03  (-0.5810334E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6491455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.0918  1.9228  1.9228  1.7535  1.7535  1.4979  1.4979  1.1241  1.1241  1.0087
  0.7457  0.7457  0.8664  0.8664  0.7071  0.6191  0.6191  0.4515  0.4515  0.1937
  0.5648  0.5068  0.5068  0.4350  0.4350  0.3339  0.3339  0.4428  0.4428  0.3872
  0.3872  0.3092  0.3092  0.3448  0.3819  0.3819

  free energy =  -0.143492627719E+04  energy without entropy=  -0.143493793458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    712(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0672
    SETDIJ:  cpu time    0.0252: real time    0.0274
     EDDAV:  cpu time    2.3433: real time    2.3435
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4130: real time    2.4413

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3923483E-04  (-0.6408091E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6491455 magnetization 

  free energy =  -0.143492631643E+04  energy without entropy=  -0.143493787088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5647: real time    0.5651
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.65601-17030.18920-17009.45050  -127.48847  -254.32155  -543.52825
  Hartree  2421.34550  2732.87690  2688.08821  -135.00402  -269.52913  -413.19735
  E(xc)   -3990.55564 -3989.30641 -3989.69748    -0.77188     0.57409    -3.34622
  Local    2628.87190  1998.36286  2023.71331   269.20701   525.61352   953.83952
  n-local -2677.40041 -2677.40041 -2677.40041     0.00000     0.00000     0.00000
  augment  1409.50784  1409.50784  1409.50784     0.00000     0.00000     0.00000
  Kinetic 10499.47628 10494.25077 10506.14261    -3.48840    -4.77039     4.16414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.04202   -37.52913   -24.72790     2.45423    -2.43345    -2.06816
  in kB     -19.20952   -26.65912   -17.56567     1.74338    -1.72862    -1.46913
  external pressure =      -21.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -2.37 kB
  Total+kin.    -1.414      -7.529       1.829       3.170      -0.960      -3.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92631643 eV

  energy  without entropy=    -1434.93787088  energy(sigma->0) =    -1434.93016791
 
 d Force = 0.4224992E+00[ 0.290E+00, 0.555E+00]  d Energy = 0.4222832E+00 0.216E-03
 d Force = 0.4045260E+01[ 0.171E+01, 0.638E+01]  d Ewald  = 0.4046161E+01-0.900E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1355


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.926316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.527629 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5318: real time    0.6053
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4658.77       4550.06

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.5874: real time   15.8920


--------------------------------------- Iteration    713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1066
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7622: real time    3.7625
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    3.9572

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4163515E+00  (-0.5697518E-02)
 number of electron     895.9999807 magnetization 
 augmentation part      199.6434706 magnetization 

  free energy =  -0.143534262870E+04  energy without entropy=  -0.143535816252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0815
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6467: real time    3.6473
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7782: real time    3.8220

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1037852E-01  (-0.1105858E-01)
 number of electron     895.9999807 magnetization 
 augmentation part      199.6371954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.1816  1.9613  1.9613  1.7830  1.7830  1.4724  1.4724  1.1616  1.1616  1.0422
  0.7855  0.7855  0.9541  0.8166  0.8166  0.6920  0.6920  0.5950  0.5950  0.4560
  0.4560  0.1951  0.4857  0.4857  0.3778  0.3778  0.3415  0.3415  0.3071  0.3071
  0.4664  0.4363  0.4363  0.3904  0.3904  0.3737  0.3737  0.3826

  free energy =  -0.143535300721E+04  energy without entropy=  -0.143536842564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4709: real time    3.4713
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6101: real time    3.6281

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4161783E-03  (-0.6284563E-03)
 number of electron     895.9999807 magnetization 
 augmentation part      199.6370026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.1791  1.9645  1.9645  1.8399  1.8399  1.4493  1.4493  1.2334  1.2334  1.0698
  0.8079  0.8079  0.9997  0.8327  0.6874  0.6874  0.7679  0.6108  0.6108  0.6392
  0.4014  0.4014  0.2085  0.4107  0.4107  0.3318  0.3318  0.3026  0.3026  0.5008
  0.4969  0.4188  0.4188  0.4216  0.4216  0.3592  0.3592  0.4089  0.3783

  free energy =  -0.143535342339E+04  energy without entropy=  -0.143536931985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    713(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0667
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2228: real time    2.2231
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2856: real time    2.3182

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3795602E-04  (-0.7240758E-04)
 number of electron     895.9999807 magnetization 
 augmentation part      199.6370026 magnetization 

  free energy =  -0.143535346135E+04  energy without entropy=  -0.143536922974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.27167-17025.20198-17007.16670  -112.31783  -248.86996  -542.06003
  Hartree  2415.24282  2735.24057  2688.50624  -126.19220  -264.96961  -413.60107
  E(xc)   -3990.16944 -3989.08614 -3989.46272    -0.91876     0.42959    -3.38292
  Local    2643.85010  1990.38524  2020.43492   245.36341   515.34365   953.18722
  n-local -2676.46169 -2676.46169 -2676.46169     0.00000     0.00000     0.00000
  augment  1409.65990  1409.65990  1409.65990     0.00000     0.00000     0.00000
  Kinetic 10499.46034 10492.48608 10503.73883    -3.15068    -4.54062     3.45097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.32111   -38.60951   -26.38269     2.78394    -2.60695    -2.40582
  in kB     -19.40778   -27.42658   -18.74116     1.97760    -1.85186    -1.70900
  external pressure =      -21.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -3.08 kB
  Total+kin.    -1.766      -8.210       0.727       3.422      -0.991      -3.704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.35346135 eV

  energy  without entropy=    -1435.36922974  energy(sigma->0) =    -1435.35871748
 
 d Force = 0.4270469E+00[ 0.292E+00, 0.562E+00]  d Energy = 0.4271449E+00-0.980E-04
 d Force = 0.3343570E+01[ 0.993E+00, 0.569E+01]  d Ewald  = 0.3344589E+01-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1343


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0211

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.353461  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.954774 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5289: real time    0.6621
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4660.88       4545.42

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5107: real time   15.9547


--------------------------------------- Iteration    714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7538: real time    3.7541
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8799: real time    3.9090

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4118351E+00  (-0.5853509E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6292061 magnetization 

  free energy =  -0.143576525847E+04  energy without entropy=  -0.143578604978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0644
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6353: real time    3.6356
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7666: real time    3.7950

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1050906E-01  (-0.1125257E-01)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6237634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.1812  2.1274  1.8802  1.6528  1.6528  1.5604  1.2312  1.2312  1.0614  1.0614
  0.9448  0.9448  0.6828  0.6828  0.8082  0.4400  0.4400  0.5652  0.5652  0.5967
  0.2307  0.5298  0.4356  0.4356  0.4708  0.4708  0.2973  0.2973  0.3170  0.4064
  0.4064  0.3709  0.3709  0.4080  0.3924  0.4016

  free energy =  -0.143577576754E+04  energy without entropy=  -0.143579639745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0693
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4253: real time    3.4256
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5501: real time    3.5871

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3969553E-03  (-0.6350193E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6233103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1845  2.1220  1.7854  1.7854  1.6581  1.6581  1.2172  1.2172  1.1444  1.1444
  0.9384  0.9384  0.6931  0.6931  0.7596  0.4578  0.4578  0.5877  0.5877  0.5248
  0.5248  0.5953  0.2313  0.3783  0.3783  0.4100  0.4100  0.4696  0.4696  0.4685
  0.2774  0.3084  0.3084  0.3862  0.3862  0.4073  0.3889

  free energy =  -0.143577616449E+04  energy without entropy=  -0.143579696884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    714(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0708
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    2.4723: real time    2.4730
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5312: real time    2.5700

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3017807E-04  (-0.8660314E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6233103 magnetization 

  free energy =  -0.143577619467E+04  energy without entropy=  -0.143579711502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.38222-17020.20409-17005.57698   -97.00591  -244.19225  -538.78010
  Hartree  2411.28183  2737.18697  2689.13750  -117.32642  -261.16075  -412.66702
  E(xc)   -3989.78700 -3988.88419 -3989.23618    -1.05308     0.27515    -3.39223
  Local    2655.26873  1982.92196  2017.69818   221.40310   506.71745   949.28122
  n-local -2675.53552 -2675.53552 -2675.53552     0.00000     0.00000     0.00000
  augment  1409.74906  1409.74906  1409.74906     0.00000     0.00000     0.00000
  Kinetic 10499.30727 10490.79886 10501.29744    -2.96641    -4.30179     2.75755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.72933   -39.59842   -28.09797     3.05127    -2.66220    -2.80057
  in kB     -19.69776   -28.12907   -19.95962     2.16750    -1.89111    -1.98941
  external pressure =      -22.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -3.82 kB
  Total+kin.    -2.215      -8.804      -0.442       3.614      -0.939      -3.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77619467 eV

  energy  without entropy=    -1435.79711502  energy(sigma->0) =    -1435.78316812
 
 d Force = 0.4226540E+00[ 0.286E+00, 0.560E+00]  d Energy = 0.4227333E+00-0.794E-04
 d Force = 0.2522334E+01[ 0.155E+00, 0.489E+01]  d Ewald  = 0.2523448E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.776195  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.377507 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5215: real time    0.6173
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4663.41       4541.91

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.6679: real time   15.9830


--------------------------------------- Iteration    715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0887
    SETDIJ:  cpu time    0.0252: real time    0.0262
     EDDAV:  cpu time    3.7440: real time    3.7443
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8700: real time    3.9233

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3976394E+00  (-0.5549127E-02)
 number of electron     895.9999530 magnetization 
 augmentation part      199.6114867 magnetization 

  free energy =  -0.143617380393E+04  energy without entropy=  -0.143620094581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0613: real time    0.0904
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6783: real time    3.6786
       DOS:  cpu time    0.0021: real time    0.0045
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8335: real time    3.8658

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1013385E-01  (-0.1088252E-01)
 number of electron     895.9999530 magnetization 
 augmentation part      199.6059590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1439  2.1439  1.8338  1.8338  1.6838  1.6838  1.3111  1.3111  1.0902  1.0902
  1.0231  1.0231  1.0207  0.6582  0.6582  0.4966  0.4966  0.6176  0.6176  0.5066
  0.5066  0.5880  0.3768  0.3768  0.2382  0.4951  0.4951  0.5406  0.2748  0.3060
  0.3060  0.3994  0.3994  0.4615  0.4179  0.4179  0.3924  0.3819  0.3819

  free energy =  -0.143618393778E+04  energy without entropy=  -0.143621129728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0838
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4731: real time    3.4751
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6132: real time    3.6528

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4122644E-03  (-0.5984994E-03)
 number of electron     895.9999530 magnetization 
 augmentation part      199.6073477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1243  2.1243  1.8215  1.8215  1.4321  1.4321  1.3244  1.3244  1.0730  1.0730
  0.8177  0.8177  0.7054  0.7054  0.4998  0.4998  0.5873  0.5873  0.6284  0.4969
  0.4969  0.3405  0.3405  0.2446  0.4110  0.4110  0.3487  0.3487  0.3311  0.3311
  0.4092  0.3671  0.3671  0.3792  0.3792

  free energy =  -0.143618435005E+04  energy without entropy=  -0.143621148036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    715(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0781
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2006: real time    2.2009
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2640: real time    2.3067

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2831192E-04  (-0.6448423E-04)
 number of electron     895.9999530 magnetization 
 augmentation part      199.6073477 magnetization 

  free energy =  -0.143618437836E+04  energy without entropy=  -0.143621155758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5556: real time    0.5560
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0420: real time    0.0422
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17369.69409-17015.36482-17004.70493   -81.72894  -240.37700  -533.70011
  Hartree  2408.18631  2738.91669  2689.32653  -108.56098  -257.58218  -410.60006
  E(xc)   -3989.41079 -3988.69751 -3989.01229    -1.17100     0.10682    -3.37179
  Local    2664.00349  1975.82056  2016.05420   197.66506   499.21444   942.34814
  n-local -2674.66600 -2674.66600 -2674.66600     0.00000     0.00000     0.00000
  augment  1409.80300  1409.80300  1409.80300     0.00000     0.00000     0.00000
  Kinetic 10499.08851 10489.26029 10498.96965    -2.94311    -4.03837     2.06990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.32105   -40.55928   -29.86132     3.26102    -2.67628    -3.25392
  in kB     -20.11809   -28.81162   -21.21224     2.31649    -1.90112    -2.31145
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -4.61 kB
  Total+kin.    -2.794      -9.361      -1.669       3.749      -0.859      -4.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.18437836 eV

  energy  without entropy=    -1436.21155758  energy(sigma->0) =    -1436.19343810
 
 d Force = 0.4084505E+00[ 0.268E+00, 0.549E+00]  d Energy = 0.4081837E+00 0.267E-03
 d Force = 0.1599292E+01[-0.780E+00, 0.398E+01]  d Ewald  = 0.1600515E+01-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.184378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.785691 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5266: real time    0.6113
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36843.61 KBytes
  max/ min on nodes  :       4665.94       4535.86

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5196: real time   15.8526


--------------------------------------- Iteration    716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0646
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7519: real time    3.7522
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8796: real time    3.9065

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3725666E+00  (-0.5719555E-02)
 number of electron     895.9999541 magnetization 
 augmentation part      199.5969996 magnetization 

  free energy =  -0.143655691660E+04  energy without entropy=  -0.143659044255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6632: real time    3.6636
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time    3.8000: real time    3.8321

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1117242E-01  (-0.1186481E-01)
 number of electron     895.9999541 magnetization 
 augmentation part      199.5930228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.1372  2.1372  1.7568  1.7568  1.4435  1.4435  1.3574  1.3574  1.1278  1.1278
  0.9438  0.9438  0.6142  0.6142  0.6965  0.6965  0.5852  0.5852  0.4510  0.4510
  0.6265  0.3282  0.3282  0.4858  0.4858  0.4515  0.4515  0.4038  0.4038  0.2469
  0.2622  0.3718  0.3718  0.3193  0.3488  0.3488  0.3647

  free energy =  -0.143656808903E+04  energy without entropy=  -0.143660188290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.1001
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4234: real time    3.4237
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5702: real time    3.6180

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5025393E-03  (-0.6435593E-03)
 number of electron     895.9999541 magnetization 
 augmentation part      199.5936740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1775  2.1775  1.7985  1.7985  1.4557  1.4557  1.2986  1.2986  1.0857  1.0857
  0.9497  0.9497  0.6694  0.6694  0.7150  0.7150  0.6868  0.5968  0.5968  0.4354
  0.4354  0.5240  0.5240  0.4028  0.4028  0.2455  0.3226  0.3226  0.4788  0.4148
  0.4148  0.3741  0.3741  0.2932  0.3206  0.3414  0.3414  0.3666

  free energy =  -0.143656859156E+04  energy without entropy=  -0.143660225912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    716(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0888
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3369: real time    2.3371
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3980: real time    2.4537

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4208372E-04  (-0.7056540E-04)
 number of electron     895.9999541 magnetization 
 augmentation part      199.5936740 magnetization 

  free energy =  -0.143656863365E+04  energy without entropy=  -0.143660238225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5640: real time    0.5644
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17374.94328-17010.86738-17004.55547   -66.66527  -237.50222  -526.85064
  Hartree  2406.81536  2740.14873  2689.48448   -99.93319  -254.75676  -407.03852
  E(xc)   -3989.03975 -3988.52137 -3988.79333    -1.27189    -0.06463    -3.32858
  Local    2669.06624  1969.64595  2015.18367   174.32048   493.52784   932.00582
  n-local -2673.84441 -2673.84441 -2673.84441     0.00000     0.00000     0.00000
  augment  1409.84218  1409.84218  1409.84218     0.00000     0.00000     0.00000
  Kinetic 10498.79898 10487.89419 10496.85303    -3.06655    -3.76518     1.41152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.93616   -41.33358   -31.46134     3.38358    -2.56097    -3.80041
  in kB     -20.55504   -29.36165   -22.34882     2.40355    -1.81920    -2.69965
  external pressure =      -24.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -5.32 kB
  Total+kin.    -3.384      -9.774      -2.803       3.809      -0.687      -4.598


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.56863365 eV

  energy  without entropy=    -1436.60238225  energy(sigma->0) =    -1436.57988318
 
 d Force = 0.3843894E+00[ 0.242E+00, 0.527E+00]  d Energy = 0.3842553E+00 0.134E-03
 d Force = 0.6009999E+00[-0.179E+01, 0.299E+01]  d Ewald  = 0.6022857E+00-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1210


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.568634  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.169946 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5277: real time    0.6100
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4665.80       4539.80

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5996: real time   15.9607


--------------------------------------- Iteration    717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8142: real time    3.8146
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9397: real time    3.9707

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3394583E+00  (-0.5606374E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5844261 magnetization 

  free energy =  -0.143690804986E+04  energy without entropy=  -0.143694804244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0607
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6795: real time    3.6799
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8174: real time    3.8355

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1161132E-01  (-0.1221072E-01)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5817248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1882  1.9928  1.8784  1.5355  1.5355  1.3821  1.3821  1.0275  1.0275  1.0718
  1.0293  1.0293  0.8731  0.5869  0.5869  0.4061  0.4061  0.5482  0.5482  0.3986
  0.3986  0.5254  0.5254  0.2977  0.2977  0.2642  0.2817  0.3554  0.3554  0.4414
  0.4414  0.4769  0.4602  0.3505  0.3702

  free energy =  -0.143691966117E+04  energy without entropy=  -0.143695972795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0965
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4492: real time    3.4495
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5767: real time    3.6393

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5108075E-03  (-0.6412583E-03)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5810437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.1851  2.0265  2.0265  1.5528  1.5528  1.3475  1.3475  1.0366  1.0366  1.1160
  1.0449  1.0449  0.8544  0.5937  0.5937  0.3989  0.3989  0.4650  0.4650  0.5499
  0.5499  0.5696  0.5696  0.3510  0.3510  0.2388  0.2751  0.3110  0.3110  0.4640
  0.4640  0.4228  0.4228  0.3789  0.3789  0.3660

  free energy =  -0.143692017198E+04  energy without entropy=  -0.143696025345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    717(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0642
    SETDIJ:  cpu time    0.0244: real time    0.0259
     EDDAV:  cpu time    2.2457: real time    2.2491
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3067: real time    2.3414

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4750591E-04  (-0.7050591E-04)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5810437 magnetization 

  free energy =  -0.143692021948E+04  energy without entropy=  -0.143696018607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5568: real time    0.5569
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.89987-17006.90635-17005.11518   -51.98783  -235.63435  -518.27877
  Hartree  2407.06781  2740.75683  2689.45239   -91.55793  -252.37433  -402.25117
  E(xc)   -3988.67910 -3988.35420 -3988.58113    -1.35641    -0.23960    -3.26233
  Local    2670.39100  1964.77507  2015.28857   151.61882   489.36235   918.58629
  n-local -2673.10318 -2673.10318 -2673.10318     0.00000     0.00000     0.00000
  augment  1409.87937  1409.87937  1409.87937     0.00000     0.00000     0.00000
  Kinetic 10498.44811 10486.67924 10494.98137    -3.30291    -3.48462     0.77808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.52735   -41.90470   -32.82926     3.41374    -2.37055    -4.42790
  in kB     -20.97499   -29.76735   -23.32053     2.42498    -1.68394    -3.14539
  external pressure =      -24.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.93 kB
  Total+kin.    -3.949     -10.036      -3.795       3.793      -0.462      -4.948


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92021948 eV

  energy  without entropy=    -1436.96018607  energy(sigma->0) =    -1436.93354168
 
 d Force = 0.3515151E+00[ 0.207E+00, 0.497E+00]  d Energy = 0.3515858E+00-0.707E-04
 d Force =-0.4459543E+00[-0.284E+01, 0.195E+01]  d Ewald  =-0.4446434E+00-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1255


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.920219  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.521532 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5224: real time    0.6161
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4668.75       4540.08

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6136: real time   15.9626


--------------------------------------- Iteration    718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0725
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7774: real time    3.7778
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9064: real time    3.9409

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2978337E+00  (-0.6243128E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5733290 magnetization 

  free energy =  -0.143721800564E+04  energy without entropy=  -0.143726278923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0741
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6562: real time    3.6566
       DOS:  cpu time    0.0018: real time    0.0076
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8047: real time    3.8303

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1265627E-01  (-0.1328561E-01)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5692126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1403  2.1403  1.9809  1.5944  1.5944  1.3631  1.3631  1.0882  1.0882  1.0024
  1.0024  1.0790  0.9157  0.6561  0.6561  0.5807  0.5807  0.6128  0.6128  0.3781
  0.3781  0.5976  0.3941  0.3941  0.2462  0.2462  0.4772  0.4772  0.3075  0.3075
  0.4096  0.4096  0.4612  0.3438  0.3736  0.3736  0.4359  0.3921

  free energy =  -0.143723066190E+04  energy without entropy=  -0.143727563420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0675
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4683: real time    3.4687
       DOS:  cpu time    0.0020: real time    1.8521
    CHARGE:  cpu time    0.0577: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5957: real time    5.4808

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5427156E-03  (-0.7178627E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5706806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1330  2.1330  1.9682  1.5646  1.5646  1.3700  1.3700  1.1015  1.1015  1.1476
  1.0759  0.9974  0.9974  0.7498  0.7498  0.5904  0.5904  0.6371  0.6371  0.3734
  0.3734  0.4229  0.4229  0.4024  0.4024  0.2357  0.4721  0.4721  0.5032  0.2641
  0.3077  0.3077  0.4706  0.4491  0.3544  0.3798  0.3798  0.3938  0.3938

  free energy =  -0.143723120462E+04  energy without entropy=  -0.143727618846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    718(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0636: real time    0.4209
    SETDIJ:  cpu time    0.0260: real time    0.0298
     EDDAV:  cpu time    2.2811: real time    2.2813
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3725: real time    2.7341

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5901574E-04  (-0.7753287E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5706806 magnetization 

  free energy =  -0.143723126363E+04  energy without entropy=  -0.143727637797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0391: real time    0.0391
    FORNL :  cpu time    0.5604: real time    0.5605
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17378.37529-17003.68195-17006.35273   -37.86373  -234.82568  -508.04716
  Hartree  2409.00953  2740.73691  2689.45578   -83.40317  -250.79518  -396.09902
  E(xc)   -3988.33971 -3988.20169 -3988.38371    -1.42458    -0.41374    -3.17694
  Local    2667.75054  1961.40915  2016.11001   129.63548   487.14702   902.02191
  n-local -2672.46879 -2672.46879 -2672.46879     0.00000     0.00000     0.00000
  augment  1409.89523  1409.89523  1409.89523     0.00000     0.00000     0.00000
  Kinetic 10498.05524 10485.60604 10493.42110    -3.61046    -3.20422     0.17838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.10472   -42.33659   -33.95461     3.33355    -2.09180    -5.12284
  in kB     -21.38514   -30.07414   -24.11994     2.36801    -1.48593    -3.63905
  external pressure =      -25.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.44 kB
  Total+kin.    -4.489     -10.199      -4.635       3.691      -0.174      -5.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.23126363 eV

  energy  without entropy=    -1437.27637797  energy(sigma->0) =    -1437.24630175
 
 d Force = 0.3111397E+00[ 0.164E+00, 0.458E+00]  d Energy = 0.3110441E+00 0.956E-04
 d Force =-0.1512378E+01[-0.390E+01, 0.877E+00]  d Ewald  =-0.1511092E+01-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.231264  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.832576 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5248: real time    0.6037
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4669.45       4539.52

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6224: real time   18.1399


--------------------------------------- Iteration    719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0568
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7979: real time    3.7983
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9247: real time    3.9461

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2519073E+00  (-0.5785454E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5636473 magnetization 

  free energy =  -0.143748311188E+04  energy without entropy=  -0.143753188259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0734: real time    0.1068
    SETDIJ:  cpu time    0.0245: real time    0.0286
     EDDAV:  cpu time    3.6622: real time    3.6634
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8280: real time    3.8722

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1215889E-01  (-0.1277776E-01)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5590316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.1545  2.0397  1.7828  1.7258  1.4056  1.3484  1.3484  1.1811  1.0630  1.0630
  1.0208  0.7549  0.7549  0.8291  0.7424  0.5983  0.5983  0.3947  0.3947  0.3399
  0.3399  0.5167  0.5167  0.4686  0.4686  0.2191  0.4930  0.2689  0.3171  0.3171
  0.3068  0.3837  0.3837  0.4157  0.4157  0.3662

  free energy =  -0.143749527077E+04  energy without entropy=  -0.143754392851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1002
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    3.4155: real time    3.4158
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5448: real time    3.6068

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5511226E-03  (-0.6769365E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5604932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1199  2.0699  1.8037  1.7255  1.4802  1.3881  1.3881  1.0627  1.0627  1.1059
  1.1059  0.7402  0.7402  0.7991  0.7991  0.6007  0.6007  0.6035  0.4377  0.4377
  0.4803  0.4803  0.3359  0.3359  0.2153  0.2725  0.3074  0.3074  0.3068  0.3651
  0.3651  0.4240  0.4240  0.4722  0.4251  0.4251  0.4088

  free energy =  -0.143749582189E+04  energy without entropy=  -0.143754456840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    719(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0651
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3616: real time    2.3618
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4220: real time    2.4563

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5471789E-04  (-0.7355952E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5604932 magnetization 

  free energy =  -0.143749587661E+04  energy without entropy=  -0.143754449081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5576: real time    0.5581
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17376.22770-17001.39819-17008.21973   -24.45283  -235.11215  -496.23199
  Hartree  2413.00923  2740.21175  2689.44839   -75.62871  -249.99143  -388.85536
  E(xc)   -3988.03512 -3988.07587 -3988.20965    -1.47754    -0.58907    -3.07279
  Local    2660.64814  1959.69614  2017.65970   108.69066   486.82910   882.71023
  n-local -2671.96821 -2671.96821 -2671.96821     0.00000     0.00000     0.00000
  augment  1409.87230  1409.87230  1409.87230     0.00000     0.00000     0.00000
  Kinetic 10497.60184 10484.66792 10492.16058    -3.94041    -2.93078    -0.41391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.73100   -42.62564   -34.88811     3.19118    -1.79433    -5.86383
  in kB     -21.83002   -30.27947   -24.78305     2.26688    -1.27462    -4.16542
  external pressure =      -25.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.89 kB
  Total+kin.    -5.046     -10.264      -5.358       3.540       0.129      -5.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.49587661 eV

  energy  without entropy=    -1437.54449081  energy(sigma->0) =    -1437.51208134
 
 d Force = 0.2648491E+00[ 0.117E+00, 0.413E+00]  d Energy = 0.2646130E+00 0.236E-03
 d Force =-0.2565402E+01[-0.495E+01,-0.184E+00]  d Ewald  =-0.2564174E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.495877  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.097189 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5268: real time    0.5911
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4669.31       4539.09

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6615: real time   15.9994


--------------------------------------- Iteration    720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0616
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7421: real time    3.7425
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8674: real time    3.8941

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2022905E+00  (-0.5414991E-02)
 number of electron     896.0000450 magnetization 
 augmentation part      199.5548292 magnetization 

  free energy =  -0.143769811242E+04  energy without entropy=  -0.143774902385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0702
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6394: real time    3.6398
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7768: real time    3.8070

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1141831E-01  (-0.1206966E-01)
 number of electron     896.0000450 magnetization 
 augmentation part      199.5507648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.1552  1.9424  1.8533  1.8217  1.4730  1.3645  1.3645  1.0647  1.0647  1.1087
  1.1087  0.9303  0.9303  0.7988  0.7988  0.5896  0.5896  0.6355  0.6355  0.6345
  0.4221  0.4221  0.3258  0.3258  0.2087  0.2915  0.2915  0.2949  0.2949  0.4424
  0.4424  0.4838  0.4838  0.3779  0.3779  0.4224  0.4224  0.3854  0.3854

  free energy =  -0.143770953073E+04  energy without entropy=  -0.143776041167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0697: real time    0.1259
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4270: real time    3.4273
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5901: real time    3.6480

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5191553E-03  (-0.6112128E-03)
 number of electron     896.0000450 magnetization 
 augmentation part      199.5518501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1856  1.9060  1.7489  1.7489  1.3399  1.2663  1.2663  1.1585  1.1585  1.0159
  0.8344  0.8344  0.7223  0.7223  0.7271  0.6363  0.6363  0.5243  0.5243  0.4497
  0.4497  0.2111  0.4366  0.4366  0.2626  0.2626  0.2815  0.3255  0.3255  0.4740
  0.3450  0.4051  0.4051  0.3890  0.3890

  free energy =  -0.143771004989E+04  energy without entropy=  -0.143776112925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    720(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0711
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    2.2743: real time    2.2746
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3476: real time    2.3719

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4778523E-04  (-0.6343440E-04)
 number of electron     896.0000450 magnetization 
 augmentation part      199.5518501 magnetization 

  free energy =  -0.143771009767E+04  energy without entropy=  -0.143776126804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5630: real time    0.5634
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.36745-17000.25755-17010.64884   -11.90549  -236.51302  -482.92100
  Hartree  2418.74409  2738.49331  2689.24825   -68.14640  -249.83668  -380.27098
  E(xc)   -3987.76911 -3987.97349 -3988.06271    -1.51758    -0.76017    -2.95128
  Local    2649.27408  1960.40962  2019.98376    88.76003   488.32544   860.49825
  n-local -2671.62987 -2671.62987 -2671.62987     0.00000     0.00000     0.00000
  augment  1409.81292  1409.81292  1409.81292     0.00000     0.00000     0.00000
  Kinetic 10497.16439 10483.90051 10491.30095    -4.25019    -2.65846    -0.99359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.40242   -42.87603   -35.62702     2.94037    -1.44290    -6.63862
  in kB     -22.30697   -30.45734   -25.30795     2.08872    -1.02498    -4.71580
  external pressure =      -26.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.29 kB
  Total+kin.    -5.612     -10.313      -5.958       3.312       0.473      -6.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.71009767 eV

  energy  without entropy=    -1437.76126804  energy(sigma->0) =    -1437.72715446
 
 d Force = 0.2145707E+00[ 0.658E-01, 0.363E+00]  d Energy = 0.2142211E+00 0.350E-03
 d Force =-0.3572990E+01[-0.594E+01,-0.120E+01]  d Ewald  =-0.3571867E+01-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1303


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.710098  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.311410 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5289: real time    0.6387
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4669.17       4541.06

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5384: real time   15.9004


--------------------------------------- Iteration    721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0664
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7999: real time    3.8003
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9250: real time    3.9570

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1499817E+00  (-0.6249725E-02)
 number of electron     896.0000668 magnetization 
 augmentation part      199.5471466 magnetization 

  free energy =  -0.143786003156E+04  energy without entropy=  -0.143791251852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0670
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6425: real time    3.6429
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8022

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1132972E-01  (-0.1194986E-01)
 number of electron     896.0000667 magnetization 
 augmentation part      199.5454562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.1841  1.8982  1.7536  1.7536  1.3846  1.2928  1.2928  1.1675  1.1675  1.1575
  0.8653  0.8653  0.8080  0.8080  0.5885  0.5885  0.7015  0.6252  0.6252  0.4404
  0.4404  0.4959  0.4959  0.2146  0.2592  0.2592  0.2814  0.3141  0.3141  0.4997
  0.4399  0.4399  0.3546  0.3546  0.3885  0.3885  0.3959

  free energy =  -0.143787136128E+04  energy without entropy=  -0.143792382329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3513: real time    3.3516
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4796: real time    3.5094

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4961808E-03  (-0.5997704E-03)
 number of electron     896.0000667 magnetization 
 augmentation part      199.5455944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.1880  1.9052  1.7633  1.7633  1.3488  1.3488  1.2570  1.2570  1.1678  1.1678
  0.8879  0.8879  0.7990  0.7990  0.7098  0.6256  0.6256  0.5836  0.5836  0.5509
  0.5509  0.4444  0.4444  0.4833  0.4833  0.2146  0.2610  0.2610  0.3122  0.3122
  0.2856  0.4769  0.3323  0.3629  0.3629  0.3983  0.3983  0.4084

  free energy =  -0.143787185746E+04  energy without entropy=  -0.143792448484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    721(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0962
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3049: real time    2.3052
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3804: real time    2.4290

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4702999E-04  (-0.6229468E-04)
 number of electron     896.0000667 magnetization 
 augmentation part      199.5455944 magnetization 

  free energy =  -0.143787190449E+04  energy without entropy=  -0.143792456157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.76006-17000.45565-17013.56011    -0.35950  -239.02888  -468.21288
  Hartree  2426.15008  2736.22619  2689.16131   -61.20540  -250.37371  -370.72635
  E(xc)   -3987.54474 -3987.88826 -3987.93708    -1.54288    -0.93008    -2.81429
  Local    2633.79314  1963.24608  2022.79375    70.24231   491.62260   835.91008
  n-local -2671.50313 -2671.50313 -2671.50313     0.00000     0.00000     0.00000
  augment  1409.74084  1409.74084  1409.74084     0.00000     0.00000     0.00000
  Kinetic 10496.78860 10483.29797 10490.84672    -4.50385    -2.37567    -1.55711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.96675   -42.96743   -36.08917     2.63069    -1.08574    -7.40054
  in kB     -22.70784   -30.52227   -25.63624     1.86873    -0.77126    -5.25704
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.57 kB
  Total+kin.    -6.074     -10.264      -6.376       3.044       0.823      -6.385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87190449 eV

  energy  without entropy=    -1437.92456157  energy(sigma->0) =    -1437.88945685
 
 d Force = 0.1621348E+00[ 0.132E-01, 0.311E+00]  d Energy = 0.1618068E+00 0.328E-03
 d Force =-0.4499185E+01[-0.685E+01,-0.215E+01]  d Ewald  =-0.4498218E+01-0.967E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1325


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.871904  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.473217 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5285: real time    0.6676
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36884.53 KBytes
  max/ min on nodes  :       4672.55       4543.03

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5077: real time   15.8971


--------------------------------------- Iteration    722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7885: real time    3.7888
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9158: real time    3.9486

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9676481E-01  (-0.6977681E-02)
 number of electron     896.0000765 magnetization 
 augmentation part      199.5430718 magnetization 

  free energy =  -0.143796862227E+04  energy without entropy=  -0.143802210846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6328: real time    3.6331
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7602: real time    3.7924

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1166439E-01  (-0.1227576E-01)
 number of electron     896.0000765 magnetization 
 augmentation part      199.5427593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.1142  1.7052  1.6359  1.6359  1.4130  1.4130  1.1290  1.1290  1.2206  1.2206
  0.8749  0.7663  0.7663  0.7683  0.7683  0.5372  0.5372  0.5329  0.5329  0.5791
  0.5791  0.2465  0.3693  0.3693  0.2793  0.2793  0.5219  0.3089  0.3133  0.4016
  0.4016  0.3819  0.4188  0.4188  0.4221

  free energy =  -0.143798028667E+04  energy without entropy=  -0.143803391927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0862
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3920: real time    3.3923
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0072: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5444: real time    3.5724

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5317503E-03  (-0.6255529E-03)
 number of electron     896.0000765 magnetization 
 augmentation part      199.5425816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.1160  1.7157  1.6621  1.6621  1.5423  1.2994  1.2994  1.1150  1.1150  1.1838
  0.8165  0.8165  0.8800  0.8473  0.8473  0.5175  0.5175  0.5520  0.5520  0.5964
  0.5964  0.3642  0.3642  0.5089  0.5089  0.2454  0.2778  0.2778  0.2995  0.3991
  0.3991  0.3262  0.4156  0.4156  0.3823  0.4221

  free energy =  -0.143798081842E+04  energy without entropy=  -0.143803451056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    722(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0720
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3234: real time    2.3237
       DOS:  cpu time    0.0019: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3942: real time    2.4251

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4229310E-04  (-0.7073608E-04)
 number of electron     896.0000765 magnetization 
 augmentation part      199.5425816 magnetization 

  free energy =  -0.143798086071E+04  energy without entropy=  -0.143803448569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.43015-17002.17411-17016.86271    10.05803  -242.63952  -452.21524
  Hartree  2435.28684  2732.97385  2688.98026   -54.76033  -251.68863  -360.11310
  E(xc)   -3987.36362 -3987.81988 -3987.83256    -1.55532    -1.09786    -2.66935
  Local    2614.15757  1968.77114  2026.19792    53.17208   496.77736   808.92023
  n-local -2671.58402 -2671.58402 -2671.58402     0.00000     0.00000     0.00000
  augment  1409.66967  1409.66967  1409.66967     0.00000     0.00000     0.00000
  Kinetic 10496.51680 10482.88230 10490.79182    -4.66811    -2.07201    -2.06509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.37839   -42.91252   -36.27109     2.24635    -0.72066    -8.14256
  in kB     -23.00025   -30.48326   -25.76547     1.59571    -0.51193    -5.78413
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.71 kB
  Total+kin.    -6.397     -10.132      -6.605       2.729       1.181      -6.684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.98086071 eV

  energy  without entropy=    -1438.03448569  energy(sigma->0) =    -1437.99873570
 
 d Force = 0.1092935E+00[-0.394E-01, 0.258E+00]  d Energy = 0.1089562E+00 0.337E-03
 d Force =-0.5309579E+01[-0.763E+01,-0.299E+01]  d Ewald  =-0.5308825E+01-0.754E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.980861  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.582173 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5305: real time    0.6485
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36890.72 KBytes
  max/ min on nodes  :       4672.41       4545.98

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5483: real time   15.9422


--------------------------------------- Iteration    723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0771
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7686: real time    3.7690
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8947: real time    3.9365

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4490521E-01  (-0.7581284E-02)
 number of electron     896.0000746 magnetization 
 augmentation part      199.5432096 magnetization 

  free energy =  -0.143802572362E+04  energy without entropy=  -0.143808027768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6237: real time    3.6240
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7804

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1242661E-01  (-0.1304406E-01)
 number of electron     896.0000746 magnetization 
 augmentation part      199.5429950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.1682  1.8529  1.6854  1.6453  1.6453  1.3477  1.3477  1.1362  1.1362  0.9378
  0.9378  0.9578  0.9578  0.8307  0.8307  0.6084  0.6084  0.6428  0.6428  0.5234
  0.5234  0.5251  0.5251  0.2353  0.2734  0.2734  0.3786  0.3786  0.3032  0.4463
  0.4463  0.3676  0.3676  0.3632  0.4141  0.4141  0.4306  0.4306

  free energy =  -0.143803815023E+04  energy without entropy=  -0.143809254048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0649
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4743: real time    3.4746
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6136: real time    3.6357

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5624124E-03  (-0.6847568E-03)
 number of electron     896.0000746 magnetization 
 augmentation part      199.5407044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1571  1.8960  1.6891  1.6178  1.6178  1.3615  1.3615  1.1538  1.1538  0.9539
  0.9539  0.9586  0.9586  0.7623  0.7623  0.7946  0.7946  0.5235  0.5235  0.4722
  0.4722  0.5324  0.5324  0.5745  0.5745  0.2730  0.2730  0.2557  0.3807  0.3807
  0.2889  0.3677  0.3677  0.4265  0.4265  0.3667  0.4253  0.4235  0.4235

  free energy =  -0.143803871264E+04  energy without entropy=  -0.143809315607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    723(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3275: real time    2.3278
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4038: real time    2.4276

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4407705E-04  (-0.7511196E-04)
 number of electron     896.0000746 magnetization 
 augmentation part      199.5407044 magnetization 

  free energy =  -0.143803875672E+04  energy without entropy=  -0.143809314435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0716: real time    0.0716
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5642: real time    0.5646
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.46373-17005.57646-17020.45970    19.23231  -247.30526  -435.04159
  Hartree  2445.99378  2728.77240  2688.97703   -48.73864  -253.69644  -348.70967
  E(xc)   -3987.23230 -3987.77847 -3987.75348    -1.55602    -1.26309    -2.51432
  Local    2590.62449  1977.09774  2029.80895    37.61549   503.64258   779.98261
  n-local -2671.89450 -2671.89450 -2671.89450     0.00000     0.00000     0.00000
  augment  1409.56452  1409.56452  1409.56452     0.00000     0.00000     0.00000
  Kinetic 10496.33371 10482.64856 10491.07531    -4.73016    -1.72928    -2.51074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.70550   -42.79769   -36.31334     1.82298    -0.35149    -8.79371
  in kB     -23.23262   -30.40169   -25.79548     1.29497    -0.24968    -6.24668
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.78 kB
  Total+kin.    -6.626      -9.983      -6.743       2.395       1.543      -6.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.03875672 eV

  energy  without entropy=    -1438.09314435  energy(sigma->0) =    -1438.05688593
 
 d Force = 0.5803080E-01[-0.899E-01, 0.206E+00]  d Energy = 0.5789601E-01 0.135E-03
 d Force =-0.5967366E+01[-0.825E+01,-0.368E+01]  d Ewald  =-0.5966855E+01-0.510E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1389


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.038757  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.640069 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5291: real time    0.6274
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36894.80 KBytes
  max/ min on nodes  :       4675.92       4550.77

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6428: real time   15.9903


--------------------------------------- Iteration    724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0905
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7357: real time    3.7360
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8605: real time    3.9152

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2854777E-02  (-0.8158309E-02)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5433014 magnetization 

  free energy =  -0.143803585787E+04  energy without entropy=  -0.143809005543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0668
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6382: real time    3.6385
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7739: real time    3.7994

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1247720E-01  (-0.1306205E-01)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5433796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.1363  1.9653  1.7821  1.7821  1.4467  1.4037  1.4037  1.0897  0.9733  0.9733
  0.7697  0.7697  0.9113  0.8082  0.8082  0.5120  0.5120  0.5834  0.5834  0.2450
  0.2450  0.4106  0.4106  0.4561  0.4561  0.4711  0.4711  0.4758  0.4758  0.4752
  0.3391  0.3391  0.3622  0.3622  0.3914  0.3914

  free energy =  -0.143804833507E+04  energy without entropy=  -0.143810279630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0608
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4945: real time    3.4948
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6321: real time    3.6493

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5500857E-03  (-0.7083890E-03)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5430330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.1491  1.9372  1.7825  1.7825  1.5055  1.4265  1.4265  1.1827  1.1827  1.0835
  0.7839  0.7839  0.8386  0.8386  0.6303  0.6303  0.6833  0.5255  0.5255  0.2568
  0.2568  0.4038  0.4038  0.4600  0.4600  0.5392  0.4280  0.4280  0.4786  0.4786
  0.4728  0.3387  0.3387  0.3553  0.3553  0.3905  0.3905

  free energy =  -0.143804888515E+04  energy without entropy=  -0.143810309871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    724(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0674
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4451: real time    2.4453
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5096: real time    2.5407

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4521960E-04  (-0.8930920E-04)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5430330 magnetization 

  free energy =  -0.143804893037E+04  energy without entropy=  -0.143810346547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.00858-17010.80468-17024.25138    27.06283  -252.96727  -416.81173
  Hartree  2457.74498  2723.51550  2688.88859   -43.49374  -256.32102  -336.29899
  E(xc)   -3987.16258 -3987.77351 -3987.70453    -1.54591    -1.42456    -2.35803
  Local    2563.78775  1988.34555  2033.71716    24.02810   512.07724   748.94716
  n-local -2672.39969 -2672.39969 -2672.39969     0.00000     0.00000     0.00000
  augment  1409.40005  1409.40005  1409.40005     0.00000     0.00000     0.00000
  Kinetic 10496.25638 10482.60818 10491.61172    -4.68179    -1.34964    -2.84921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.01316   -42.74006   -36.36957     1.36949     0.01475    -9.37081
  in kB     -23.45117   -30.36075   -25.83542     0.97283     0.01048    -6.65663
  external pressure =      -26.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.87 kB
  Total+kin.    -6.806      -9.904      -6.896       2.049       1.905      -7.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.04893037 eV

  energy  without entropy=    -1438.10346547  energy(sigma->0) =    -1438.06710874
 
 d Force = 0.1021352E-01[-0.137E+00, 0.157E+00]  d Energy = 0.1017366E-01 0.399E-04
 d Force =-0.6435195E+01[-0.868E+01,-0.419E+01]  d Ewald  =-0.6434946E+01-0.249E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.048930  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.650243 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5318: real time    0.6663
    FEWALD:  cpu time    0.0092: real time    0.0094

 real space projection operators:
  total allocation   :      36894.09 KBytes
  max/ min on nodes  :       4673.39       4550.62

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7220: real time   16.1017


--------------------------------------- Iteration    725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1116
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7471: real time    3.7474
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8712: real time    3.9473

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4441059E-01  (-0.7769475E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5425913 magnetization 

  free energy =  -0.143800447456E+04  energy without entropy=  -0.143805821527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0728
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6229: real time    3.6233
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7580: real time    3.7912

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1172541E-01  (-0.1238145E-01)
 number of electron     896.0000350 magnetization 
 augmentation part      199.5416797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1442  1.9715  1.7777  1.7777  1.5421  1.5421  1.3844  1.2603  1.2603  1.0748
  0.9681  0.9681  0.6986  0.6986  0.8161  0.8161  0.6279  0.6279  0.4543  0.4543
  0.5300  0.5300  0.5478  0.4517  0.4517  0.4160  0.4160  0.2864  0.2864  0.4492
  0.4492  0.4690  0.2986  0.2999  0.4201  0.3589  0.3589  0.3924  0.3720

  free energy =  -0.143801619998E+04  energy without entropy=  -0.143806982022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0831
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4112: real time    3.4115
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5410: real time    3.5893

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4967901E-03  (-0.6595634E-03)
 number of electron     896.0000350 magnetization 
 augmentation part      199.5442568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.0842  2.0842  1.6868  1.6868  1.4127  1.4127  1.1942  1.1942  0.9614  0.9614
  0.8398  0.8398  0.6885  0.6885  0.6823  0.5632  0.5632  0.4538  0.4538  0.5419
  0.5419  0.5392  0.2766  0.2766  0.3134  0.3134  0.4621  0.4621  0.4831  0.3300
  0.3880  0.3880  0.4104  0.4104  0.3761

  free energy =  -0.143801669677E+04  energy without entropy=  -0.143807018661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    725(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0802
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.4326: real time    2.4329
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.5097: real time    2.5408

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5083132E-04  (-0.7736495E-04)
 number of electron     896.0000350 magnetization 
 augmentation part      199.5442568 magnetization 

  free energy =  -0.143801674760E+04  energy without entropy=  -0.143807020841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0597
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17307.27454-17017.97162-17028.13904    33.46388  -259.54652  -397.64883
  Hartree  2471.10253  2716.72799  2689.06641   -38.91609  -259.57801  -323.09754
  E(xc)   -3987.14591 -3987.78716 -3987.67394    -1.52380    -1.58051    -2.20198
  Local    2533.31669  2003.11083  2037.49947    12.40580   521.99508   716.20061
  n-local -2673.12858 -2673.12858 -2673.12858     0.00000     0.00000     0.00000
  augment  1409.20454  1409.20454  1409.20454     0.00000     0.00000     0.00000
  Kinetic 10496.32395 10482.77161 10492.40812    -4.54490    -0.93643    -3.07910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.23280   -42.70388   -36.39449     0.88489     0.35360    -9.82684
  in kB     -23.60719   -30.33505   -25.85313     0.62859     0.25119    -6.98057
  external pressure =      -26.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.93 kB
  Total+kin.    -6.886      -9.871      -7.028       1.693       2.246      -7.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.01674760 eV

  energy  without entropy=    -1438.07020841  energy(sigma->0) =    -1438.03456787
 
 d Force =-0.3194161E-01[-0.177E+00, 0.113E+00]  d Energy =-0.3218277E-01 0.241E-03
 d Force =-0.6679577E+01[-0.888E+01,-0.448E+01]  d Ewald  =-0.6679583E+01 0.579E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.016748  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.618060 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5281: real time    0.5952
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4670.16       4549.64

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.6212: real time   15.9773


--------------------------------------- Iteration    726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0674
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7877: real time    3.7881
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9158: real time    3.9442

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7845162E-01  (-0.6728415E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.5471990 magnetization 

  free energy =  -0.143793824514E+04  energy without entropy=  -0.143798888589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0748
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6223: real time    3.6227
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7596: real time    3.7909

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1040511E-01  (-0.1105880E-01)
 number of electron     896.0000071 magnetization 
 augmentation part      199.5474789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.0718  2.0718  1.6992  1.6992  1.4668  1.4668  1.2710  1.2710  0.9765  0.9765
  0.7649  0.7649  0.8501  0.8501  0.6360  0.6360  0.7015  0.4628  0.4628  0.6102
  0.4130  0.4130  0.4726  0.4726  0.5488  0.5135  0.5135  0.3026  0.3026  0.2874
  0.3093  0.3093  0.3306  0.4146  0.4146  0.3828  0.4625

  free energy =  -0.143794865025E+04  energy without entropy=  -0.143799958396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0815
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3558: real time    3.3561
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4928: real time    3.5348

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4697683E-03  (-0.5951945E-03)
 number of electron     896.0000071 magnetization 
 augmentation part      199.5472246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.0651  2.0651  1.7397  1.7397  1.4716  1.4716  1.2649  1.2649  1.0091  1.0091
  0.8020  0.8020  0.8028  0.8028  0.7576  0.6258  0.6258  0.5600  0.5600  0.6219
  0.4537  0.4537  0.5025  0.5025  0.4310  0.4310  0.3010  0.3010  0.2925  0.2925
  0.5102  0.3034  0.4656  0.4656  0.3563  0.3563  0.4179  0.4179

  free energy =  -0.143794912002E+04  energy without entropy=  -0.143800030171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    726(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0894
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3032: real time    2.3035
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3907: real time    2.4175

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4704390E-04  (-0.6552514E-04)
 number of electron     896.0000071 magnetization 
 augmentation part      199.5472246 magnetization 

  free energy =  -0.143794916707E+04  energy without entropy=  -0.143800032086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.52496-17027.15471-17032.03191    38.36447  -266.94566  -377.67859
  Hartree  2485.40781  2709.10561  2689.05376   -34.85268  -263.43366  -309.21344
  E(xc)   -3987.17982 -3987.82256 -3987.65749    -1.49068    -1.72693    -2.05040
  Local    2500.11560  2020.77672  2041.52835     2.71225   533.32598   681.98987
  n-local -2673.99164 -2673.99164 -2673.99164     0.00000     0.00000     0.00000
  augment  1408.98220  1408.98220  1408.98220     0.00000     0.00000     0.00000
  Kinetic 10496.44879 10483.12368 10493.31539    -4.34694    -0.54494    -3.18740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.37349   -42.61218   -36.43281     0.38642     0.67479   -10.13996
  in kB     -23.70713   -30.26991   -25.88034     0.27450     0.47934    -7.20301
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.96 kB
  Total+kin.    -6.873      -9.833      -7.168       1.339       2.573      -7.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94916707 eV

  energy  without entropy=    -1438.00032086  energy(sigma->0) =    -1437.96621833
 
 d Force =-0.6707430E-01[-0.210E+00, 0.759E-01]  d Energy =-0.6758053E-01 0.506E-03
 d Force =-0.6673423E+01[-0.882E+01,-0.453E+01]  d Ewald  =-0.6673685E+01 0.262E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.949167  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.550480 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5285: real time    0.6235
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36883.69 KBytes
  max/ min on nodes  :       4668.61       4550.91

    ORTHCH:  cpu time    0.2701: real time    0.2702
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5076: real time   15.8568


--------------------------------------- Iteration    727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.1086
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7616: real time    3.7620
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8896: real time    3.9597

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1042295E+00  (-0.4748183E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.5511904 magnetization 

  free energy =  -0.143784489055E+04  energy without entropy=  -0.143789245989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0742
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6619: real time    3.6622
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8324

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8846116E-02  (-0.9489242E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.5537368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1003  1.8098  1.8098  1.5983  1.5983  1.4078  1.2420  1.2420  0.9291  0.9291
  0.8604  0.8604  0.5547  0.5547  0.6337  0.6337  0.6268  0.5480  0.5480  0.4746
  0.4746  0.2716  0.2716  0.3608  0.3608  0.4545  0.4545  0.3333  0.3333  0.3489
  0.3837  0.3977  0.5253  0.4940  0.4863

  free energy =  -0.143785373666E+04  energy without entropy=  -0.143790127197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0722
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4305: real time    3.4308
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5617: real time    3.5982

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3508975E-03  (-0.5143128E-03)
 number of electron     895.9999858 magnetization 
 augmentation part      199.5529754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1029  1.9426  1.9426  1.5942  1.5942  1.2830  1.2830  1.3147  1.0053  1.0053
  0.8303  0.8303  0.5798  0.5798  0.6584  0.6584  0.5987  0.5987  0.6303  0.4786
  0.4786  0.3938  0.3938  0.5310  0.2729  0.2729  0.3715  0.3715  0.4636  0.4636
  0.3185  0.3185  0.3427  0.4020  0.4614  0.4614

  free energy =  -0.143785408756E+04  energy without entropy=  -0.143790160626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    727(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0808
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2625: real time    2.2630
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3354: real time    2.3717

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1879734E-04  (-0.5542071E-04)
 number of electron     895.9999858 magnetization 
 augmentation part      199.5529754 magnetization 

  free energy =  -0.143785410636E+04  energy without entropy=  -0.143790151741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.07768-17038.39004-17035.85073    41.71252  -275.05334  -357.02974
  Hartree  2500.34753  2700.31332  2689.39212   -31.49592  -268.06203  -294.82162
  E(xc)   -3987.24683 -3987.86662 -3987.63860    -1.45079    -1.86249    -1.89981
  Local    2464.84144  2041.67445  2045.21362    -4.80337   546.12584   646.66464
  n-local -2674.91561 -2674.91561 -2674.91561     0.00000     0.00000     0.00000
  augment  1408.78648  1408.78648  1408.78648     0.00000     0.00000     0.00000
  Kinetic 10496.62854 10483.68220 10494.28346    -4.07980    -0.19920    -3.23064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.26762   -42.34730   -36.36074    -0.11735     0.94878   -10.31717
  in kB     -23.63193   -30.08175   -25.82915    -0.08336     0.67397    -7.32889
  external pressure =      -26.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.86 kB
  Total+kin.    -6.648      -9.709      -7.224       0.993       2.861      -6.958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.85410636 eV

  energy  without entropy=    -1437.90151741  energy(sigma->0) =    -1437.86991004
 
 d Force =-0.9448537E-01[-0.235E+00, 0.463E-01]  d Energy =-0.9506071E-01 0.575E-03
 d Force =-0.6392831E+01[-0.848E+01,-0.430E+01]  d Ewald  =-0.6393311E+01 0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.854106  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.455419 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5386: real time    0.6595
    FEWALD:  cpu time    0.0091: real time    0.0093

 real space projection operators:
  total allocation   :      36883.41 KBytes
  max/ min on nodes  :       4667.06       4551.05

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5437: real time   15.9474


--------------------------------------- Iteration    728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0800
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7375: real time    3.7378
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8671: real time    3.9080

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1228668E+00  (-0.5123822E-02)
 number of electron     895.9999749 magnetization 
 augmentation part      199.5587153 magnetization 

  free energy =  -0.143773122080E+04  energy without entropy=  -0.143777336557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6713: real time    3.6716
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8012: real time    3.8322

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8637042E-02  (-0.9257269E-02)
 number of electron     895.9999749 magnetization 
 augmentation part      199.5603694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0774  2.0774  1.9991  1.5788  1.5788  1.3403  1.2761  1.2761  1.0287  1.0287
  0.9010  0.8461  0.8461  0.5756  0.5756  0.6810  0.6810  0.5698  0.5698  0.5302
  0.5302  0.4523  0.4523  0.2737  0.2737  0.3496  0.3496  0.5397  0.4857  0.4857
  0.4907  0.4907  0.3271  0.3271  0.3981  0.3981  0.3963  0.3963

  free energy =  -0.143773985785E+04  energy without entropy=  -0.143778253056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0885
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.4251: real time    3.4258
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0573: real time    0.0574
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5551: real time    3.6083

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3702484E-03  (-0.4986010E-03)
 number of electron     895.9999749 magnetization 
 augmentation part      199.5607095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.1498  2.1498  1.9839  1.5487  1.5487  1.3931  1.2619  1.1751  1.1751  0.9384
  0.9384  0.8534  0.8534  0.5685  0.5685  0.7116  0.7116  0.6005  0.6005  0.5321
  0.5321  0.4693  0.4693  0.5614  0.3365  0.3365  0.2926  0.2926  0.2846  0.4206
  0.4206  0.4786  0.4786  0.4773  0.4773  0.3425  0.3425  0.4024  0.4024

  free energy =  -0.143774022809E+04  energy without entropy=  -0.143778268671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    728(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0756
    SETDIJ:  cpu time    0.0253: real time    0.0270
     EDDAV:  cpu time    2.2061: real time    2.2063
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2695: real time    2.3117

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4024525E-04  (-0.5336391E-04)
 number of electron     895.9999749 magnetization 
 augmentation part      199.5607095 magnetization 

  free energy =  -0.143774026834E+04  energy without entropy=  -0.143778288867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0368
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.29530-17051.66746-17039.53258    43.47598  -283.74674  -335.83122
  Hartree  2516.06377  2690.34868  2689.67901   -29.12037  -273.12481  -280.04741
  E(xc)   -3987.34279 -3987.91782 -3987.61566    -1.40213    -1.97973    -1.75548
  Local    2427.63660  2065.80684  2048.89493    -9.79427   559.97915   610.51730
  n-local -2675.87041 -2675.87041 -2675.87041     0.00000     0.00000     0.00000
  augment  1408.61715  1408.61715  1408.61715     0.00000     0.00000     0.00000
  Kinetic 10496.79032 10484.41099 10495.22461    -3.79066     0.05504    -3.21305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.03214   -41.90350   -36.23441    -0.63146     1.18291   -10.32985
  in kB     -23.46465   -29.76650   -25.73941    -0.44857     0.84029    -7.33790
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.67 kB
  Total+kin.    -6.296      -9.496      -7.232       0.649       3.113      -6.725


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.74026834 eV

  energy  without entropy=    -1437.78288867  energy(sigma->0) =    -1437.75447512
 
 d Force =-0.1131724E+00[-0.252E+00, 0.254E-01]  d Energy =-0.1138380E+00 0.666E-03
 d Force =-0.5822743E+01[-0.786E+01,-0.379E+01]  d Ewald  =-0.5823388E+01 0.645E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1279


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.740268  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.341581 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5420: real time    0.6431
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36884.25 KBytes
  max/ min on nodes  :       4667.06       4550.34

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4776: real time   15.8441


--------------------------------------- Iteration    729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0880
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7379: real time    3.7383
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8649: real time    3.9152

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1329173E+00  (-0.6107123E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5660844 magnetization 

  free energy =  -0.143760731083E+04  energy without entropy=  -0.143764499001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0826
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6600: real time    3.6603
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8003: real time    3.8372

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9481042E-02  (-0.1010190E-01)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5663726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.1644  2.1644  1.8860  1.5686  1.5686  1.1478  1.0762  1.0762  0.9444  0.9444
  0.8338  0.8338  0.8089  0.8089  0.5694  0.5694  0.6245  0.6245  0.5436  0.5436
  0.2216  0.4662  0.4662  0.5073  0.5073  0.4698  0.4698  0.3728  0.3728  0.2624
  0.2874  0.3310  0.3557  0.3557  0.4456  0.3723

  free energy =  -0.143761679187E+04  energy without entropy=  -0.143765438597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0737
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4421: real time    3.4424
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5841: real time    3.6102

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4154607E-03  (-0.5712300E-03)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5665354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.1511  2.1511  1.8969  1.5658  1.5658  1.1929  1.0826  1.0826  0.9697  0.9697
  0.8623  0.8623  0.8050  0.8050  0.5794  0.5794  0.6232  0.6232  0.5686  0.5686
  0.2403  0.2403  0.4858  0.4858  0.4689  0.4689  0.3410  0.3410  0.3926  0.3926
  0.5055  0.5055  0.4449  0.3074  0.3218  0.3257  0.4027

  free energy =  -0.143761720733E+04  energy without entropy=  -0.143765455866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    729(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0799
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2547: real time    2.2549
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3179: real time    2.3624

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3465962E-04  (-0.6341252E-04)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5665354 magnetization 

  free energy =  -0.143761724199E+04  energy without entropy=  -0.143765456770E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.57707-17066.92654-17043.03492    43.64320  -292.89309  -314.21281
  Hartree  2531.62282  2679.34024  2689.60186   -27.37849  -278.85994  -264.93770
  E(xc)   -3987.46467 -3987.97404 -3987.59151    -1.34791    -2.06896    -1.61621
  Local    2389.68694  2092.78900  2052.67638   -12.62207   575.09453   573.74885
  n-local -2676.77556 -2676.77556 -2676.77556     0.00000     0.00000     0.00000
  augment  1408.45516  1408.45516  1408.45516     0.00000     0.00000     0.00000
  Kinetic 10496.89605 10485.28139 10496.09497    -3.47611     0.15103    -3.19103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.78781   -41.44184   -36.20510    -1.18137     1.42357   -10.20889
  in kB     -23.29109   -29.43855   -25.71859    -0.83920     1.01124    -7.25197
  external pressure =      -26.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.50 kB
  Total+kin.    -5.906      -9.308      -7.297       0.286       3.360      -6.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.61724199 eV

  energy  without entropy=    -1437.65456770  energy(sigma->0) =    -1437.62968390
 
 d Force =-0.1226344E+00[-0.259E+00, 0.137E-01]  d Energy =-0.1230263E+00 0.392E-03
 d Force =-0.4955967E+01[-0.693E+01,-0.298E+01]  d Ewald  =-0.4956725E+01 0.758E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.617242  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.218555 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5303: real time    0.6308
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4666.08       4547.53

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.5217: real time   15.8974


--------------------------------------- Iteration    730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0939
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7866: real time    3.7870
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0603
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9155: real time    3.9726

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1328220E+00  (-0.6370889E-02)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5722527 magnetization 

  free energy =  -0.143748438538E+04  energy without entropy=  -0.143751642733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.1196
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6593: real time    3.6596
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8727

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9561411E-02  (-0.1021707E-01)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5752143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.0908  2.0908  2.0096  1.7072  1.3803  1.3803  1.0577  1.0577  1.0353  1.0353
  0.8562  0.8562  0.8323  0.8323  0.5930  0.5930  0.7200  0.7200  0.6133  0.6133
  0.5194  0.5194  0.2375  0.2375  0.4566  0.4566  0.3518  0.3518  0.4838  0.4838
  0.4877  0.4877  0.3236  0.3236  0.3176  0.3176  0.4219  0.4219  0.4209

  free energy =  -0.143749394679E+04  energy without entropy=  -0.143752639871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0780
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4152: real time    3.4156
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5448: real time    3.5876

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4216181E-03  (-0.5995437E-03)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5747312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.0888  2.0888  2.0822  1.8517  1.2977  1.2977  0.8982  0.8982  0.9596  0.9596
  0.9335  0.8012  0.7607  0.7607  0.6947  0.6947  0.5835  0.5835  0.5694  0.5166
  0.5166  0.4583  0.4583  0.2537  0.2537  0.3335  0.3335  0.3756  0.3756  0.3360
  0.3360  0.3208  0.4186  0.4528  0.4528

  free energy =  -0.143749436841E+04  energy without entropy=  -0.143752688773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    730(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0791
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    2.4337: real time    2.4340
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5094: real time    2.5398

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2392091E-04  (-0.8741295E-04)
 number of electron     895.9999700 magnetization 
 augmentation part      199.5747312 magnetization 

  free energy =  -0.143749439233E+04  energy without entropy=  -0.143752676351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.35237-17084.05139-17046.33693    42.22654  -302.35534  -292.30268
  Hartree  2547.28823  2667.50431  2689.63403   -26.59287  -284.87066  -249.55128
  E(xc)   -3987.59791 -3988.02555 -3987.55711    -1.28965    -2.13798    -1.47848
  Local    2351.24390  2122.36363  2056.16806   -12.88265   590.83706   536.62554
  n-local -2677.59149 -2677.59149 -2677.59149     0.00000     0.00000     0.00000
  augment  1408.32207  1408.32207  1408.32207     0.00000     0.00000     0.00000
  Kinetic 10496.88377 10486.22950 10496.83417    -3.15149     0.08927    -3.18199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.43529   -40.88040   -36.15869    -1.69011     1.56235    -9.88889
  in kB     -23.04068   -29.03973   -25.68562    -1.20058     1.10983    -7.02465
  external pressure =      -25.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.28 kB
  Total+kin.    -5.408      -9.089      -7.335      -0.044       3.522      -5.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.49439233 eV

  energy  without entropy=    -1437.52676351  energy(sigma->0) =    -1437.50518272
 
 d Force =-0.1227955E+00[-0.257E+00, 0.114E-01]  d Energy =-0.1228497E+00 0.542E-04
 d Force =-0.3797338E+01[-0.572E+01,-0.188E+01]  d Ewald  =-0.3798103E+01 0.766E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.494392  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.095705 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5349: real time    0.6405
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4663.97       4550.62

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.7166: real time   16.1694


--------------------------------------- Iteration    731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0768
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7428: real time    3.7432
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8721: real time    3.9096

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1238463E+00  (-0.6457593E-02)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5792419 magnetization 

  free energy =  -0.143737052215E+04  energy without entropy=  -0.143739866903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0723
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6742: real time    3.6745
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8113: real time    3.8419

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9391580E-02  (-0.1007682E-01)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5788815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.0077  2.0077  2.0656  1.9072  1.3991  1.3991  1.1792  0.9712  0.9712  0.8857
  0.8857  0.9286  0.9286  0.7981  0.6192  0.6192  0.6866  0.6866  0.5483  0.5483
  0.6083  0.4396  0.4396  0.2587  0.2880  0.2880  0.3171  0.3171  0.3767  0.3767
  0.3574  0.4196  0.4196  0.4315  0.4315  0.4654  0.5270

  free energy =  -0.143737991373E+04  energy without entropy=  -0.143740791130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0916
    SETDIJ:  cpu time    0.0249: real time    0.0270
     EDDAV:  cpu time    3.3653: real time    3.3660
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5177: real time    3.5545

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4346524E-03  (-0.5821658E-03)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5792148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.0436  2.0436  2.0710  1.8095  1.5069  1.5069  1.1382  1.1382  0.9642  0.9642
  0.9667  0.9308  0.9308  0.7341  0.7341  0.7020  0.7020  0.6020  0.6020  0.5508
  0.5508  0.4262  0.4262  0.3719  0.3719  0.2609  0.2877  0.2877  0.3117  0.3117
  0.4764  0.4764  0.5237  0.4654  0.4209  0.4209  0.3788  0.3942

  free energy =  -0.143738034838E+04  energy without entropy=  -0.143740853772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    731(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3732: real time    2.3734
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4496: real time    2.4784

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2655339E-04  (-0.8314605E-04)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5792148 magnetization 

  free energy =  -0.143738037493E+04  energy without entropy=  -0.143740837846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1939: real time    0.1939
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0085: real time    0.0085
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.06639-17102.86725-17049.43785    39.26260  -311.99340  -270.22922
  Hartree  2562.77070  2654.00892  2689.53311   -26.46379  -291.28624  -234.14340
  E(xc)   -3987.74955 -3988.08426 -3987.52199    -1.22757    -2.19265    -1.34959
  Local    2312.78354  2155.03818  2059.46289   -10.87061   607.11577   499.51775
  n-local -2678.28666 -2678.28666 -2678.28666     0.00000     0.00000     0.00000
  augment  1408.16692  1408.16692  1408.16692     0.00000     0.00000     0.00000
  Kinetic 10496.79365 10487.26642 10497.43434    -2.82685    -0.11580    -3.20436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.21928   -40.38922   -36.28073    -2.12623     1.52769    -9.40881
  in kB     -22.88723   -28.69081   -25.77232    -1.51038     1.08520    -6.68363
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.14 kB
  Total+kin.    -4.981      -8.956      -7.474      -0.320       3.547      -5.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.38037493 eV

  energy  without entropy=    -1437.40837846  energy(sigma->0) =    -1437.38970944
 
 d Force =-0.1139930E+00[-0.246E+00, 0.181E-01]  d Energy =-0.1140174E+00 0.244E-04
 d Force =-0.2368455E+01[-0.424E+01,-0.495E+00]  d Ewald  =-0.2369166E+01 0.710E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.380375  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.981688 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5405: real time    0.6155
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4660.45       4555.55

    ORTHCH:  cpu time    0.2686: real time    0.2686
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6238: real time   15.9290


--------------------------------------- Iteration    732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0715
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7605: real time    3.7608
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8900: real time    3.9221

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1068870E+00  (-0.5759555E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5822550 magnetization 

  free energy =  -0.143727346135E+04  energy without entropy=  -0.143729685720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0742
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6783: real time    3.6786
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8191: real time    3.8475

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9158833E-02  (-0.1007426E-01)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5849273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.2567  2.0157  2.0157  1.6930  1.6930  1.5871  1.5871  1.0692  1.0692  0.9247
  0.9247  0.6880  0.6880  0.8059  0.6517  0.6517  0.6339  0.5298  0.5298  0.5544
  0.4452  0.4452  0.2555  0.2894  0.2894  0.3449  0.3449  0.3707  0.3707  0.4033
  0.4033  0.4708  0.4467  0.4010  0.4010

  free energy =  -0.143728262019E+04  energy without entropy=  -0.143730613469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0753
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5663: real time    3.5667
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6955: real time    3.7357

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3505547E-03  (-0.6762389E-03)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5828615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2428  1.9998  1.9998  1.8929  1.6634  1.6634  1.4698  1.0757  1.0757  0.9041
  0.9041  0.6969  0.6969  0.8116  0.6196  0.6196  0.5642  0.5642  0.6343  0.6191
  0.4737  0.4737  0.5125  0.2578  0.2685  0.2977  0.3487  0.3487  0.3721  0.3721
  0.4179  0.4179  0.3679  0.3679  0.4164  0.4164

  free energy =  -0.143728297074E+04  energy without entropy=  -0.143730632720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    732(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0838
    SETDIJ:  cpu time    0.0241: real time    0.0255
     EDDAV:  cpu time    2.5665: real time    2.5668
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6443: real time    2.6784

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.3709968E-04  (-0.9548914E-04)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5828615 magnetization 

  free energy =  -0.143728293364E+04  energy without entropy=  -0.143730635056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.16477-17123.14470-17052.35728    34.81889  -321.67030  -248.11740
  Hartree  2577.81407  2640.22295  2689.21139   -27.04791  -297.89099  -218.45587
  E(xc)   -3987.90378 -3988.14358 -3987.49173    -1.16053    -2.22144    -1.23342
  Local    2275.13227  2189.30648  2062.77109    -6.63511   623.73501   462.23556
  n-local -2678.80369 -2678.80369 -2678.80369     0.00000     0.00000     0.00000
  augment  1408.00649  1408.00649  1408.00649     0.00000     0.00000     0.00000
  Kinetic 10496.52824 10488.31771 10497.90530    -2.53185    -0.50451    -3.25782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.02265   -39.86982   -36.38991    -2.55651     1.44776    -8.82895
  in kB     -22.74755   -28.32186   -25.84987    -1.81604     1.02843    -6.27172
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.99 kB
  Total+kin.    -4.547      -8.839      -7.585      -0.595       3.522      -4.905


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.28293364 eV

  energy  without entropy=    -1437.30635056  energy(sigma->0) =    -1437.29073928
 
 d Force =-0.9713954E-01[-0.227E+00, 0.330E-01]  d Energy =-0.9744129E-01 0.302E-03
 d Force =-0.7040163E+00[-0.254E+01, 0.113E+01]  d Ewald  =-0.7045854E+00 0.569E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0139

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.282934  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.884246 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5384: real time    0.6505
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4653.56       4560.33

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.9978: real time   16.3351


--------------------------------------- Iteration    733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0739
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7647: real time    3.7651
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8916: real time    3.9279

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8302296E-01  (-0.5094761E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.5853419 magnetization 

  free energy =  -0.143719994778E+04  energy without entropy=  -0.143721693361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0726
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6476: real time    3.6480
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8128

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7815201E-02  (-0.8677599E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.5878618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.2581  2.1192  1.9595  1.9595  1.6837  1.6837  1.4213  1.0958  1.0958  0.9563
  0.9563  0.7073  0.7073  0.8392  0.6550  0.6550  0.6825  0.6825  0.6339  0.5138
  0.5138  0.4373  0.4373  0.2469  0.5390  0.2796  0.2796  0.3367  0.3367  0.3571
  0.3571  0.4912  0.4171  0.4171  0.4367  0.3630  0.3908  0.3908

  free energy =  -0.143720776298E+04  energy without entropy=  -0.143722502820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0730
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6247: real time    3.6254
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7610: real time    3.7931

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2617083E-03  (-0.6389313E-03)
 number of electron     895.9999830 magnetization 
 augmentation part      199.5865230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2571  2.1285  1.9647  1.9647  1.6995  1.6995  1.4055  1.1336  1.1336  0.9344
  0.9344  0.7132  0.7132  0.9070  0.7868  0.7868  0.6634  0.6634  0.6262  0.5514
  0.5514  0.4812  0.4812  0.2449  0.2855  0.2855  0.4100  0.4100  0.2868  0.2868
  0.5091  0.3756  0.3756  0.3753  0.3753  0.4181  0.4181  0.3952  0.4665

  free energy =  -0.143720802469E+04  energy without entropy=  -0.143722523946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    733(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0736
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.4708: real time    2.4711
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5315: real time    2.5722

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2899455E-04  (-0.9153076E-04)
 number of electron     895.9999830 magnetization 
 augmentation part      199.5865230 magnetization 

  free energy =  -0.143720805368E+04  energy without entropy=  -0.143722528569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5512: real time    0.5515
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.08197-17144.60083-17055.13132    28.99030  -331.25226  -226.08645
  Hartree  2591.96556  2625.74356  2688.60769   -28.42223  -304.71054  -203.18631
  E(xc)   -3988.04100 -3988.17936 -3987.44834    -1.09044    -2.23247    -1.12719
  Local    2239.12377  2225.29040  2066.16019    -0.16376   640.52153   425.66706
  n-local -2679.15729 -2679.15729 -2679.15729     0.00000     0.00000     0.00000
  augment  1407.90713  1407.90713  1407.90713     0.00000     0.00000     0.00000
  Kinetic 10496.08149 10489.30651 10498.20351    -2.29392    -1.02395    -3.32016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.83378   -39.32136   -36.48990    -2.98005     1.30231    -8.05304
  in kB     -22.61339   -27.93225   -25.92090    -2.11690     0.92511    -5.72055
  external pressure =      -25.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.83 kB
  Total+kin.    -4.100      -8.732      -7.671      -0.869       3.434      -4.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.20805368 eV

  energy  without entropy=    -1437.22528569  energy(sigma->0) =    -1437.21379768
 
 d Force =-0.7449397E-01[-0.204E+00, 0.550E-01]  d Energy =-0.7487996E-01 0.386E-03
 d Force = 0.1147991E+01[-0.655E+00, 0.295E+01]  d Ewald  = 0.1147630E+01 0.361E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.208054  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.809366 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5420: real time    0.6105
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4651.59       4562.86

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.9150: real time   16.2382


--------------------------------------- Iteration    734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0684
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8157: real time    3.8160
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9455: real time    3.9743

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5640976E-01  (-0.5801852E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5880631 magnetization 

  free energy =  -0.143715161492E+04  energy without entropy=  -0.143715975209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0830
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6696: real time    3.6700
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8465

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8185330E-02  (-0.8881799E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5862664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2777  2.1798  1.7240  1.7240  1.6773  1.6773  1.1786  1.1786  1.0268  1.0268
  0.9019  0.9019  0.6941  0.6941  0.7453  0.6136  0.6136  0.6371  0.6371  0.4051
  0.4051  0.2351  0.3982  0.3982  0.4931  0.4931  0.3379  0.3379  0.4683  0.4107
  0.4107  0.2793  0.3153  0.3153  0.3890  0.4302

  free energy =  -0.143715980025E+04  energy without entropy=  -0.143716873560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0803
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4910: real time    3.4913
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6352: real time    3.6653

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3498508E-03  (-0.5318869E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5879341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.2361  2.2361  1.7651  1.7651  1.6525  1.6525  1.3034  1.1546  1.0246  1.0246
  0.9557  0.9557  0.6201  0.6201  0.7379  0.7379  0.7249  0.5974  0.5974  0.4140
  0.4140  0.5081  0.5081  0.3780  0.3780  0.4581  0.4581  0.4334  0.4334  0.3462
  0.3462  0.2591  0.2784  0.3884  0.3651  0.3056  0.3290

  free energy =  -0.143716015010E+04  energy without entropy=  -0.143716860646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    734(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0819
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2202: real time    2.2204
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2925: real time    2.3295

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3075480E-04  (-0.6104204E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5879341 magnetization 

  free energy =  -0.143716018086E+04  energy without entropy=  -0.143716887574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.23282-17166.90667-17057.80968    21.89771  -340.61551  -204.25315
  Hartree  2604.68018  2610.77873  2687.38978   -30.24518  -311.75831  -188.09558
  E(xc)   -3988.16498 -3988.20086 -3987.39244    -1.01390    -2.22302    -1.03343
  Local    2205.55202  2262.34708  2069.92381     8.09356   657.38063   389.65300
  n-local -2679.34926 -2679.34926 -2679.34926     0.00000     0.00000     0.00000
  augment  1407.85406  1407.85406  1407.85406     0.00000     0.00000     0.00000
  Kinetic 10495.50491 10490.25277 10498.34032    -2.11168    -1.67623    -3.40822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.78738   -38.85563   -36.67490    -3.37950     1.10756    -7.13737
  in kB     -22.58043   -27.60142   -26.05232    -2.40065     0.78676    -5.07009
  external pressure =      -25.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.75 kB
  Total+kin.    -3.744      -8.712      -7.797      -1.132       3.291      -3.501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.16018086 eV

  energy  without entropy=    -1437.16887574  energy(sigma->0) =    -1437.16307915
 
 d Force =-0.4748437E-01[-0.176E+00, 0.810E-01]  d Energy =-0.4787282E-01 0.388E-03
 d Force = 0.3135243E+01[ 0.135E+01, 0.492E+01]  d Ewald  = 0.3135144E+01 0.994E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.160181  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.761493 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5411: real time    0.6122
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4648.92       4561.17

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6353: real time   15.9708


--------------------------------------- Iteration    735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.1019
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7904: real time    3.7907
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9213: real time    3.9809

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2655533E-01  (-0.6191934E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5884258 magnetization 

  free energy =  -0.143713359477E+04  energy without entropy=  -0.143713107146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0755
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6696: real time    3.6699
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8089: real time    3.8393

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8266360E-02  (-0.8903938E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5877595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.2395  2.1895  1.7913  1.7913  1.6999  1.6999  1.3649  1.1665  1.0298  1.0298
  1.0189  1.0189  0.6564  0.6564  0.8267  0.8267  0.7033  0.6152  0.6152  0.5346
  0.5346  0.2316  0.4103  0.4103  0.4735  0.4735  0.5065  0.2811  0.3529  0.3529
  0.3227  0.3227  0.3240  0.4255  0.4255  0.4441  0.4441  0.3892  0.3892

  free energy =  -0.143714186113E+04  energy without entropy=  -0.143713887960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0760
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4430: real time    3.4432
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5726: real time    3.6134

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3577835E-03  (-0.5344581E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5881360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2398  2.1247  2.1247  1.9350  1.4314  1.4314  1.2274  1.0173  1.0173  0.6862
  0.6862  0.8318  0.8318  0.8313  0.6893  0.6893  0.5720  0.5720  0.4735  0.4735
  0.5676  0.5676  0.5233  0.2368  0.4106  0.4106  0.3016  0.3016  0.2749  0.3292
  0.3324  0.4149  0.4149  0.3964  0.3964

  free energy =  -0.143714221891E+04  energy without entropy=  -0.143713919040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    735(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0709
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2609: real time    2.2612
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3239: real time    2.3599

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3306655E-04  (-0.7151487E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5881360 magnetization 

  free energy =  -0.143714225198E+04  energy without entropy=  -0.143713916101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.99669-17189.69910-17060.45101    13.68691  -349.64530  -182.72811
  Hartree  2616.54027  2595.01861  2685.74039   -32.89283  -318.82141  -173.44364
  E(xc)   -3988.26965 -3988.20342 -3987.33449    -0.93790    -2.20498    -0.95715
  Local    2174.23720  2300.49968  2073.98970    18.39198   673.89277   354.49080
  n-local -2679.32784 -2679.32784 -2679.32784     0.00000     0.00000     0.00000
  augment  1407.82344  1407.82344  1407.82344     0.00000     0.00000     0.00000
  Kinetic 10494.77326 10491.06242 10498.29705    -1.98712    -2.39382    -3.45764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.85150   -38.45769   -36.89425    -3.73897     0.82726    -6.09574
  in kB     -22.62597   -27.31874   -26.20813    -2.65601     0.58765    -4.33016
  external pressure =      -25.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.72 kB
  Total+kin.    -3.459      -8.760      -7.931      -1.375       3.068      -2.707


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.14225198 eV

  energy  without entropy=    -1437.13916101  energy(sigma->0) =    -1437.14122166
 
 d Force =-0.1764369E-01[-0.146E+00, 0.111E+00]  d Energy =-0.1792888E-01 0.285E-03
 d Force = 0.5197399E+01[ 0.342E+01, 0.698E+01]  d Ewald  = 0.5197586E+01-0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.142252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.743565 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5435: real time    0.6283
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4643.44       4565.95

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5982: real time   15.9489


--------------------------------------- Iteration    736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.1146
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7822: real time    3.7825
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9158: real time    3.9878

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4243829E-02  (-0.5833693E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5866431 magnetization 

  free energy =  -0.143714646274E+04  energy without entropy=  -0.143712902869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0813
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6577: real time    3.6580
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8520

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8280617E-02  (-0.8919395E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5862505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.2489  2.1136  2.1136  1.9223  1.4571  1.4571  1.3075  1.0581  1.0581  0.7160
  0.7160  0.7672  0.7672  0.8308  0.8080  0.8080  0.5873  0.5873  0.5396  0.5396
  0.5892  0.5892  0.5677  0.3854  0.3854  0.2525  0.2961  0.2961  0.4896  0.4896
  0.2911  0.3161  0.3469  0.3469  0.3758  0.4145  0.4145

  free energy =  -0.143715474336E+04  energy without entropy=  -0.143713743614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.1166
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4889: real time    3.4892
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    3.6362: real time    3.7015

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3898630E-03  (-0.5239018E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5867258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2300  2.1340  2.1340  1.9367  1.4552  1.4552  1.3517  1.0644  1.0644  0.6995
  0.6995  0.8784  0.8784  0.8226  0.8226  0.8036  0.5959  0.5959  0.4872  0.4872
  0.5711  0.5711  0.6133  0.5341  0.3965  0.3965  0.2538  0.3024  0.3024  0.2838
  0.2838  0.4775  0.3517  0.3517  0.3745  0.4157  0.4157  0.4338

  free energy =  -0.143715513322E+04  energy without entropy=  -0.143713803069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    736(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0903
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2756: real time    2.2758
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3398: real time    2.3937

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3387793E-04  (-0.6035867E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5867258 magnetization 

  free energy =  -0.143715516710E+04  energy without entropy=  -0.143713807376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.71248-17212.58887-17063.11443     4.52270  -358.24109  -161.61815
  Hartree  2626.64328  2579.44930  2683.67163   -35.93078  -325.74913  -158.96511
  E(xc)   -3988.34355 -3988.17740 -3987.26814    -0.86238    -2.17212    -0.89896
  Local    2146.38034  2338.36741  2078.41612    30.11947   689.82926   319.98859
  n-local -2679.14792 -2679.14792 -2679.14792     0.00000     0.00000     0.00000
  augment  1407.83773  1407.83773  1407.83773     0.00000     0.00000     0.00000
  Kinetic 10493.93948 10491.76036 10498.10988    -1.91413    -3.19329    -3.46308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.03460   -38.13086   -37.12660    -4.06511     0.47363    -4.95672
  in kB     -22.75604   -27.08657   -26.37319    -2.88769     0.33644    -3.52104
  external pressure =      -25.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.73 kB
  Total+kin.    -3.258      -8.874      -8.060      -1.603       2.771      -1.873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.15516710 eV

  energy  without entropy=    -1437.13807376  energy(sigma->0) =    -1437.14946932
 
 d Force = 0.1308901E-01[-0.115E+00, 0.142E+00]  d Energy = 0.1291512E-01 0.174E-03
 d Force = 0.7268720E+01[ 0.548E+01, 0.906E+01]  d Ewald  = 0.7269181E+01-0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1209


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0089

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.155167  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.756480 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5422: real time    0.6282
    FEWALD:  cpu time    0.0077: real time    0.0082

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4644.28       4571.30

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6550: real time   16.1146


--------------------------------------- Iteration    737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0736
    SETDIJ:  cpu time    0.0249: real time    0.0254
     EDDAV:  cpu time    3.8006: real time    3.8010
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9322: real time    3.9639

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3486428E-01  (-0.5344768E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.5854599 magnetization 

  free energy =  -0.143718999750E+04  energy without entropy=  -0.143715766688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0714
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6595: real time    3.6599
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7978: real time    3.8250

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7970155E-02  (-0.8570758E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.5842461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.2252  2.2252  2.1002  1.7626  1.3760  1.3760  1.3342  1.0384  0.9694  0.9694
  0.6457  0.6457  0.8009  0.8009  0.6929  0.6929  0.5361  0.5361  0.5728  0.5728
  0.5018  0.5018  0.2790  0.2790  0.2760  0.3617  0.3617  0.3973  0.3973  0.4769
  0.4769  0.3349  0.3526  0.3891  0.3717

  free energy =  -0.143719796765E+04  energy without entropy=  -0.143716576485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3961: real time    3.3965
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5346: real time    3.5594

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3371917E-03  (-0.4775114E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.5843373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2297  2.2297  2.1001  1.7589  1.4042  1.4042  1.2458  1.1363  1.0176  1.0176
  0.8102  0.8102  0.6377  0.6377  0.7286  0.7286  0.6576  0.6576  0.4932  0.4932
  0.5146  0.5146  0.2653  0.2653  0.4837  0.4837  0.3693  0.3693  0.4149  0.4149
  0.3672  0.3672  0.3176  0.3521  0.3521  0.4473

  free energy =  -0.143719830484E+04  energy without entropy=  -0.143716608985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    737(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0711
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2610: real time    2.2612
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3239: real time    2.3589

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2020015E-04  (-0.5900586E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.5843373 magnetization 

  free energy =  -0.143719832504E+04  energy without entropy=  -0.143716614183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17047.66778-17235.17418-17065.85593    -5.41418  -366.31636  -141.02498
  Hartree  2635.20918  2564.20956  2680.71757   -39.44222  -332.18968  -144.93693
  E(xc)   -3988.38615 -3988.13278 -3987.19869    -0.78108    -2.13386    -0.86085
  Local    2122.06003  2375.42000  2083.80294    43.20929   704.66861   286.45010
  n-local -2678.76695 -2678.76695 -2678.76695     0.00000     0.00000     0.00000
  augment  1407.88749  1407.88749  1407.88749     0.00000     0.00000     0.00000
  Kinetic 10492.97575 10492.33828 10497.71640    -1.91447    -4.01545    -3.39976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.31991   -37.85006   -37.32866    -4.34266     0.01327    -3.77242
  in kB     -22.95872   -26.88710   -26.51672    -3.08484     0.00942    -2.67977
  external pressure =      -25.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.77 kB
  Total+kin.    -3.135      -9.027      -8.155      -1.805       2.377      -1.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.19832504 eV

  energy  without entropy=    -1437.16614183  energy(sigma->0) =    -1437.18759731
 
 d Force = 0.4319902E-01[-0.856E-01, 0.172E+00]  d Energy = 0.4315795E-01 0.411E-04
 d Force = 0.9281568E+01[ 0.747E+01, 0.111E+02]  d Ewald  = 0.9282292E+01-0.724E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.198325  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.799638 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5241: real time    0.6601
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4642.73       4571.16

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5408: real time   15.8847


--------------------------------------- Iteration    738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0912
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.8006: real time    3.8009
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9289: real time    3.9812

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6263633E-01  (-0.5633295E-02)
 number of electron     896.0000240 magnetization 
 augmentation part      199.5822161 magnetization 

  free energy =  -0.143726094118E+04  energy without entropy=  -0.143721516872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0722
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6578: real time    3.6582
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8234

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8188139E-02  (-0.8832121E-02)
 number of electron     896.0000240 magnetization 
 augmentation part      199.5784398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2531  2.2531  2.0437  1.9170  1.4961  1.4961  1.2069  1.2069  1.0521  1.0521
  0.9031  0.9031  0.7497  0.7497  0.7003  0.7003  0.5866  0.5866  0.5773  0.5773
  0.6015  0.5414  0.5414  0.4732  0.4732  0.3908  0.3908  0.3507  0.3507  0.2596
  0.2782  0.3339  0.3339  0.3157  0.3530  0.4723  0.3983  0.4178

  free energy =  -0.143726912932E+04  energy without entropy=  -0.143722331080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0674
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4332: real time    3.4335
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5676: real time    3.5953

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3612263E-03  (-0.5072585E-03)
 number of electron     896.0000240 magnetization 
 augmentation part      199.5803274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.2842  2.2842  1.9816  1.9143  1.6011  1.6011  1.2359  1.2359  1.0014  1.0014
  0.9575  0.9575  0.8279  0.8279  0.5864  0.5864  0.7137  0.7137  0.6046  0.6046
  0.5675  0.5280  0.5280  0.4481  0.4481  0.4786  0.4786  0.3802  0.3802  0.3377
  0.3377  0.2824  0.3018  0.3018  0.3289  0.3571  0.4433  0.4021  0.4021

  free energy =  -0.143726949054E+04  energy without entropy=  -0.143722352590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    738(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0669
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1883: real time    2.1886
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2525: real time    2.2826

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3215425E-04  (-0.5690832E-04)
 number of electron     896.0000240 magnetization 
 augmentation part      199.5803274 magnetization 

  free energy =  -0.143726952270E+04  energy without entropy=  -0.143722352044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17034.09019-17257.05443-17068.72764   -15.93528  -373.79892  -121.04741
  Hartree  2642.41292  2548.98013  2677.49259   -43.43508  -338.64702  -131.35330
  E(xc)   -3988.40861 -3988.07583 -3987.13151    -0.70123    -2.08536    -0.84462
  Local    2101.28344  2411.60675  2089.58004    57.44773   718.95036   253.92192
  n-local -2678.20578 -2678.20578 -2678.20578     0.00000     0.00000     0.00000
  augment  1407.94976  1407.94976  1407.94976     0.00000     0.00000     0.00000
  Kinetic 10491.91987 10492.80495 10497.07355    -1.95799    -4.86232    -3.24570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.77007   -37.62593   -37.60046    -4.58185    -0.44326    -2.56911
  in kB     -23.27849   -26.72788   -26.70979    -3.25476    -0.31487    -1.82499
  external pressure =      -25.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.88 kB
  Total+kin.    -3.140      -9.219      -8.291      -1.989       1.965      -0.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.26952270 eV

  energy  without entropy=    -1437.22352044  energy(sigma->0) =    -1437.25418861
 
 d Force = 0.7134450E-01[-0.580E-01, 0.201E+00]  d Energy = 0.7119765E-01 0.147E-03
 d Force = 0.1117354E+02[ 0.933E+01, 0.130E+02]  d Ewald  = 0.1117448E+02-0.946E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.269523  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.870835 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5311: real time    0.6573
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4640.77       4571.44

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4889: real time   15.8695


--------------------------------------- Iteration    739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7887: real time    3.7890
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9159: real time    3.9473

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8661804E-01  (-0.6127433E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.5749230 magnetization 

  free energy =  -0.143735610858E+04  energy without entropy=  -0.143729928739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0832
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6728: real time    3.6731
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8030: real time    3.8512

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8534332E-02  (-0.9233926E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.5725493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.3264  2.0983  2.0983  1.7823  1.7823  1.4079  1.2753  1.2753  1.0876  1.0876
  0.8887  0.8379  0.8379  0.5890  0.5890  0.7003  0.7003  0.5835  0.5835  0.4636
  0.4636  0.4899  0.4899  0.3139  0.3139  0.2871  0.2871  0.2942  0.4070  0.4070
  0.3816  0.3816  0.4342  0.4037  0.4037  0.3759

  free energy =  -0.143736464291E+04  energy without entropy=  -0.143730790557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0673
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3984: real time    3.3987
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5306: real time    3.5606

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3893871E-03  (-0.5441798E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.5736295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.3029  2.1040  2.1040  1.9251  1.6770  1.3849  1.2873  1.2873  1.0827  1.0827
  0.8007  0.8007  0.8770  0.8373  0.8373  0.5544  0.5544  0.5422  0.5422  0.5997
  0.5997  0.2726  0.2726  0.3942  0.3942  0.4614  0.4614  0.4361  0.4361  0.3141
  0.3141  0.3378  0.3378  0.4166  0.3783  0.3783  0.3704

  free energy =  -0.143736503230E+04  energy without entropy=  -0.143730831526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    739(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2041: real time    2.2043
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2670: real time    2.3027

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4284443E-04  (-0.6421215E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.5736295 magnetization 

  free energy =  -0.143736507514E+04  energy without entropy=  -0.143730829374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17023.14748-17277.83865-17071.77122   -26.85066  -380.63594  -101.78231
  Hartree  2647.81760  2534.50880  2673.59997   -47.47718  -344.80568  -118.13812
  E(xc)   -3988.40268 -3988.00514 -3987.07027    -0.62361    -2.03192    -0.84759
  Local    2084.64103  2445.77931  2096.16754    72.18781   732.23873   222.35379
  n-local -2677.48087 -2677.48087 -2677.48087     0.00000     0.00000     0.00000
  augment  1408.04558  1408.04558  1408.04558     0.00000     0.00000     0.00000
  Kinetic 10490.77405 10493.17117 10496.20420    -2.01101    -5.70242    -3.04021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.38427   -37.45129   -37.93655    -4.77466    -0.93723    -1.45444
  in kB     -23.71479   -26.60383   -26.94854    -3.39172    -0.66577    -1.03317
  external pressure =      -25.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.06 kB
  Total+kin.    -3.277      -9.438      -8.467      -2.146       1.504       0.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.36507514 eV

  energy  without entropy=    -1437.30829374  energy(sigma->0) =    -1437.34614801
 
 d Force = 0.9567016E-01[-0.351E-01, 0.226E+00]  d Energy = 0.9555245E-01 0.118E-03
 d Force = 0.1288349E+02[ 0.110E+02, 0.148E+02]  d Ewald  = 0.1288463E+02-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1508


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.365075  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.966388 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5230: real time    0.6735
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4641.61       4575.38

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4492: real time   15.8962


--------------------------------------- Iteration    740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0770
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.8170: real time    3.8175
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9442: real time    3.9828

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1053409E+00  (-0.7578047E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.5707988 magnetization 

  free energy =  -0.143747037321E+04  energy without entropy=  -0.143740721871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0719
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6404: real time    3.6407
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.8087

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8866871E-02  (-0.9510523E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.5663731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2720  2.1138  2.1138  1.7639  1.7639  1.4329  1.2470  1.2470  1.0332  1.0332
  0.9783  0.9783  0.9832  0.6856  0.6856  0.8159  0.8159  0.6533  0.6533  0.5598
  0.5598  0.4468  0.4468  0.4694  0.4694  0.2476  0.4163  0.4163  0.4702  0.3113
  0.3113  0.3054  0.3054  0.3422  0.3799  0.3799  0.3676  0.3902  0.4077

  free energy =  -0.143747924009E+04  energy without entropy=  -0.143741609783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0679: real time    0.0987
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4872: real time    3.4875
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6499: real time    3.6816

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4137854E-03  (-0.5579618E-03)
 number of electron     896.0000365 magnetization 
 augmentation part      199.5672149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2553  2.0731  1.9496  1.9496  1.4121  1.2541  1.2541  1.0524  1.0524  0.8223
  0.8223  0.8461  0.8461  0.6711  0.6711  0.6971  0.6971  0.4884  0.4884  0.4094
  0.4094  0.4665  0.4665  0.4297  0.4297  0.2747  0.2747  0.4522  0.3142  0.3661
  0.3661  0.3914  0.3914  0.3494  0.3494

  free energy =  -0.143747965387E+04  energy without entropy=  -0.143741645683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    740(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0712
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3329: real time    2.3334
       DOS:  cpu time    0.0019: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    2.4041: real time    2.4335

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4382361E-04  (-0.7476735E-04)
 number of electron     896.0000365 magnetization 
 augmentation part      199.5672149 magnetization 

  free energy =  -0.143747969769E+04  energy without entropy=  -0.143741652536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5553: real time    0.5555
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17014.94400-17297.15799-17075.01631   -37.97682  -386.79169   -83.32588
  Hartree  2651.50934  2521.08429  2669.05283   -51.83983  -350.58321  -105.74802
  E(xc)   -3988.37279 -3987.92282 -3987.01332    -0.54921    -1.97514    -0.86016
  Local    2072.26265  2477.34464  2103.67958    87.52500   744.43528   192.35637
  n-local -2676.59821 -2676.59821 -2676.59821     0.00000     0.00000     0.00000
  augment  1408.15989  1408.15989  1408.15989     0.00000     0.00000     0.00000
  Kinetic 10489.57746 10493.46372 10495.08471    -2.05244    -6.50005    -2.82014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.03713   -37.25796   -38.28231    -4.89329    -1.41482    -0.39782
  in kB     -24.17856   -26.46650   -27.19415    -3.47599    -1.00503    -0.28260
  external pressure =      -25.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.25 kB
  Total+kin.    -3.462      -9.629      -8.649      -2.255       1.034       1.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.47969769 eV

  energy  without entropy=    -1437.41652536  energy(sigma->0) =    -1437.45864025
 
 d Force = 0.1147333E+00[-0.172E-01, 0.247E+00]  d Energy = 0.1146226E+00 0.111E-03
 d Force = 0.1435996E+02[ 0.124E+02, 0.163E+02]  d Ewald  = 0.1436120E+02-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1323


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.479698  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.081010 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5432: real time    0.6570
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4640.34       4577.06

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7499: real time   16.1073


--------------------------------------- Iteration    741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0698
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8423: real time    3.8426
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9721: real time    4.0021

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1167279E+00  (-0.1120283E-01)
 number of electron     896.0000343 magnetization 
 augmentation part      199.5622108 magnetization 

  free energy =  -0.143759638177E+04  energy without entropy=  -0.143753169019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0820
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.5787: real time    3.5791
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7254: real time    3.7547

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1024606E-01  (-0.1085550E-01)
 number of electron     896.0000343 magnetization 
 augmentation part      199.5587945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2867  2.0578  1.9006  1.9006  1.3317  1.3317  1.3215  1.0561  1.0561  0.8436
  0.8436  0.8476  0.8476  0.8854  0.5997  0.5997  0.6165  0.6165  0.7600  0.2547
  0.4103  0.4103  0.4835  0.4835  0.4524  0.4524  0.2949  0.2949  0.4226  0.4226
  0.4401  0.4401  0.3540  0.3540  0.3866  0.3866  0.3874

  free energy =  -0.143760662783E+04  energy without entropy=  -0.143754171930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0750
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4564: real time    3.4567
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6252

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4799501E-03  (-0.6053575E-03)
 number of electron     896.0000343 magnetization 
 augmentation part      199.5599432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.2890  2.0410  1.9169  1.9169  1.3270  1.3270  1.2887  1.0498  1.0498  0.8719
  0.8719  0.6874  0.6874  0.8527  0.8527  0.8848  0.6558  0.6558  0.7600  0.4673
  0.4673  0.3879  0.3879  0.2480  0.4516  0.4516  0.4838  0.4294  0.4294  0.2964
  0.4146  0.4146  0.3341  0.3387  0.3387  0.3887  0.3887  0.3630

  free energy =  -0.143760710778E+04  energy without entropy=  -0.143754238450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    741(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0781
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3144: real time    2.3147
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3920: real time    2.4203

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2634388E-04  (-0.6996474E-04)
 number of electron     896.0000343 magnetization 
 augmentation part      199.5599432 magnetization 

  free energy =  -0.143760713412E+04  energy without entropy=  -0.143754226853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5535: real time    0.5538
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.52437-17314.67146-17078.48348   -49.14331  -392.24659   -65.77593
  Hartree  2653.13959  2508.40113  2664.25796   -56.23195  -355.75663   -93.81571
  E(xc)   -3988.31305 -3987.82642 -3986.96214    -0.47972    -1.91526    -0.88110
  Local    2064.45422  2506.23365  2111.66769   102.94865   755.30549   163.58219
  n-local -2675.61941 -2675.61941 -2675.61941     0.00000     0.00000     0.00000
  augment  1408.30916  1408.30916  1408.30916     0.00000     0.00000     0.00000
  Kinetic 10488.38435 10493.73972 10493.81872    -2.04404    -7.25334    -2.59882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.80098   -37.06512   -38.64298    -4.95036    -1.86633     0.51062
  in kB     -24.72116   -26.32951   -27.45036    -3.51653    -1.32577     0.36273
  external pressure =      -26.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.46 kB
  Total+kin.    -3.749      -9.798      -8.843      -2.323       0.564       1.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.60713412 eV

  energy  without entropy=    -1437.54226853  energy(sigma->0) =    -1437.58551226
 
 d Force = 0.1275340E+00[-0.633E-02, 0.261E+00]  d Energy = 0.1274364E+00 0.976E-04
 d Force = 0.1555958E+02[ 0.136E+02, 0.176E+02]  d Ewald  = 0.1556089E+02-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.2119


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.607134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.208447 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5339: real time    0.6468
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4640.20       4574.53

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6259: real time   16.0950


--------------------------------------- Iteration    742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0806
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8407: real time    3.8411
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9691: real time    4.0112

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1216432E+00  (-0.1335023E-01)
 number of electron     896.0000225 magnetization 
 augmentation part      199.5563392 magnetization 

  free energy =  -0.143772875102E+04  energy without entropy=  -0.143766718913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0728
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5746: real time    3.5749
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7055: real time    3.7436

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1137593E-01  (-0.1196833E-01)
 number of electron     896.0000225 magnetization 
 augmentation part      199.5522789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.2871  2.0466  2.0466  1.5607  1.4221  1.4221  1.1536  1.1536  0.8079  0.8079
  0.8711  0.8711  0.8867  0.8867  0.6985  0.6985  0.6225  0.3915  0.3915  0.5016
  0.5016  0.5077  0.5077  0.3929  0.3929  0.2679  0.4303  0.4303  0.3602  0.3602
  0.3487  0.3487  0.3847  0.3777  0.3419

  free energy =  -0.143774012695E+04  energy without entropy=  -0.143767854583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0994
    SETDIJ:  cpu time    0.0258: real time    0.0264
     EDDAV:  cpu time    3.6066: real time    3.6069
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7626: real time    3.8012

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5311269E-03  (-0.7392548E-03)
 number of electron     896.0000225 magnetization 
 augmentation part      199.5514657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.2598  2.0589  2.0589  1.5520  1.4040  1.4040  1.1564  1.1564  0.7911  0.7911
  0.9235  0.9235  0.9441  0.9441  0.6980  0.6980  0.6674  0.6674  0.4803  0.4803
  0.3886  0.3886  0.3959  0.3959  0.2777  0.3097  0.4475  0.4475  0.4395  0.4395
  0.3771  0.3771  0.3556  0.3556  0.3748  0.3748

  free energy =  -0.143774065807E+04  energy without entropy=  -0.143767903776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0826
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.5857: real time    2.5859
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    2.7142: real time    2.7638

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2557506E-05  (-0.1105410E-03)
 number of electron     896.0000225 magnetization 
 augmentation part      199.5520422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.2700  2.0373  2.0373  1.5806  1.3780  1.3780  1.2971  1.2246  1.2246  0.7544
  0.7544  0.9149  0.9149  0.7991  0.7991  0.6827  0.6827  0.7485  0.5040  0.5040
  0.2136  0.4222  0.4222  0.3890  0.3890  0.2850  0.3621  0.3621  0.4504  0.4504
  0.3442  0.3442  0.4289  0.4289  0.4104  0.3748  0.3748

  free energy =  -0.143774066063E+04  energy without entropy=  -0.143767914626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    742(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0782
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    1.9911: real time    1.9913
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0703: real time    2.0967

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.8159150E-05  (-0.2194863E-04)
 number of electron     896.0000225 magnetization 
 augmentation part      199.5520422 magnetization 

  free energy =  -0.143774066879E+04  energy without entropy=  -0.143767908317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17006.87867-17330.07143-17082.18176   -60.19771  -396.99684   -49.22953
  Hartree  2653.08939  2497.13505  2658.56296   -60.66294  -360.34356   -82.69608
  E(xc)   -3988.23968 -3987.72307 -3986.92459    -0.42102    -1.85439    -0.90312
  Local    2060.92510  2531.48737  2120.78580   118.25454   764.87243   136.56310
  n-local -2674.50951 -2674.50951 -2674.50951     0.00000     0.00000     0.00000
  augment  1408.48686  1408.48686  1408.48686     0.00000     0.00000     0.00000
  Kinetic 10487.21120 10493.91172 10492.37372    -1.94373    -7.94223    -2.42953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.54677   -36.91449   -39.03799    -4.97086    -2.26459     1.30485
  in kB     -25.25094   -26.22251   -27.73095    -3.53109    -1.60867     0.92691
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.70 kB
  Total+kin.    -4.049      -9.972      -9.067      -2.365       0.115       2.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.74066879 eV

  energy  without entropy=    -1437.67908317  energy(sigma->0) =    -1437.72014025
 
 d Force = 0.1335894E+00[-0.157E-02, 0.269E+00]  d Energy = 0.1335347E+00 0.548E-04
 d Force = 0.1645126E+02[ 0.144E+02, 0.185E+02]  d Ewald  = 0.1645259E+02-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.740669  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.341981 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5420: real time    0.7306
    FEWALD:  cpu time    0.0078: real time    0.0081

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4638.23       4578.61

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   18.1776: real time   18.7193


--------------------------------------- Iteration    743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0918
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8506: real time    3.8509
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9807: real time    4.0317

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1229702E+00  (-0.8712104E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.5478709 magnetization 

  free energy =  -0.143786363088E+04  energy without entropy=  -0.143780904324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0756
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6268: real time    3.6271
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7579: real time    3.7970

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9445430E-02  (-0.1019707E-01)
 number of electron     896.0000026 magnetization 
 augmentation part      199.5436323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.2526  2.1760  1.9706  1.9706  1.4883  1.4172  1.4172  1.1823  1.1823  0.8099
  0.8099  0.9510  0.9510  0.8330  0.8330  0.6819  0.6819  0.7460  0.5358  0.5358
  0.6069  0.4473  0.4473  0.3998  0.3998  0.2744  0.2744  0.4692  0.4692  0.3519
  0.3519  0.4746  0.3228  0.3433  0.3433  0.4252  0.4252  0.3807  0.3807

  free energy =  -0.143787307631E+04  energy without entropy=  -0.143781875292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0804
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5450: real time    3.5453
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6907: real time    3.7195

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4623808E-03  (-0.6244496E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.5446441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0109  2.0109  1.8123  1.8123  1.5499  1.2600  1.2600  1.2677  1.0251  1.0251
  0.8099  0.8099  0.9541  0.6852  0.6852  0.5124  0.5124  0.5289  0.5289  0.5413
  0.5413  0.2578  0.2578  0.4133  0.4133  0.3871  0.3871  0.4038  0.4038  0.4291
  0.4291  0.4098  0.3642  0.3283  0.3283

  free energy =  -0.143787353869E+04  energy without entropy=  -0.143781884357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    743(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3756: real time    2.3759
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4476: real time    2.4693

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2185766E-04  (-0.9138161E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.5446441 magnetization 

  free energy =  -0.143787356054E+04  energy without entropy=  -0.143781888905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17006.94836-17343.08810-17086.11540   -71.01083  -401.05166   -33.78419
  Hartree  2651.24844  2487.46556  2652.65341   -65.08807  -364.55846   -72.36294
  E(xc)   -3988.16133 -3987.62777 -3986.91133    -0.37380    -1.79492    -0.91692
  Local    2061.78532  2552.73873  2130.43645   133.29646   773.38869   111.33084
  n-local -2673.29776 -2673.29776 -2673.29776     0.00000     0.00000     0.00000
  augment  1408.66186  1408.66186  1408.66186     0.00000     0.00000     0.00000
  Kinetic 10486.06128 10493.99894 10490.80874    -1.72220    -8.55886    -2.34346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.28203   -36.78003   -39.39551    -4.89846    -2.57522     1.92334
  in kB     -25.77324   -26.12700   -27.98493    -3.47966    -1.82933     1.36626
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.92 kB
  Total+kin.    -4.369     -10.127      -9.271      -2.337      -0.286       2.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87356054 eV

  energy  without entropy=    -1437.81888905  energy(sigma->0) =    -1437.85533671
 
 d Force = 0.1327825E+00[-0.444E-02, 0.270E+00]  d Energy = 0.1328918E+00-0.109E-03
 d Force = 0.1701852E+02[ 0.149E+02, 0.192E+02]  d Ewald  = 0.1701984E+02-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.873561  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.474873 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5386: real time    0.6448
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4631.20       4583.81

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.8339: real time   16.1985


--------------------------------------- Iteration    744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0744
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8312: real time    3.8315
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9599: real time    3.9950

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1168940E+00  (-0.6360855E-02)
 number of electron     895.9999804 magnetization 
 augmentation part      199.5392403 magnetization 

  free energy =  -0.143799043269E+04  energy without entropy=  -0.143794534834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0920
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6352: real time    3.6355
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.8221

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8084307E-02  (-0.8816853E-02)
 number of electron     895.9999804 magnetization 
 augmentation part      199.5328695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1236  2.0484  1.8330  1.8330  1.7839  1.3392  1.3392  1.3572  1.0034  1.0034
  0.8622  0.8622  0.8912  0.8912  0.8073  0.4921  0.4921  0.6172  0.5514  0.5514
  0.4478  0.4478  0.2585  0.2585  0.3901  0.3901  0.4389  0.4389  0.4599  0.4599
  0.3720  0.3720  0.4262  0.3373  0.3373  0.3748  0.3748

  free energy =  -0.143799851700E+04  energy without entropy=  -0.143795307947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0703
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5585: real time    3.5589
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6883: real time    3.7242

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2677850E-03  (-0.5419240E-03)
 number of electron     895.9999804 magnetization 
 augmentation part      199.5356727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1052  2.1052  1.8983  1.8983  1.7315  1.3757  1.3757  1.0941  1.0941  1.1728
  1.0223  1.0223  0.8409  0.8409  0.6823  0.6823  0.4780  0.4780  0.5871  0.5871
  0.4978  0.4978  0.2435  0.4409  0.4409  0.2817  0.3631  0.3631  0.4138  0.4138
  0.4465  0.4465  0.3183  0.3384  0.4059  0.4059  0.3711  0.3819

  free energy =  -0.143799878478E+04  energy without entropy=  -0.143795334541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    744(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0846
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3207: real time    2.3210
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3847: real time    2.4337

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5692542E-05  (-0.6994272E-04)
 number of electron     895.9999804 magnetization 
 augmentation part      199.5356727 magnetization 

  free energy =  -0.143799879047E+04  energy without entropy=  -0.143795336401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.63146-17353.48922-17090.28240   -81.47840  -404.43135   -19.53589
  Hartree  2647.97954  2479.75423  2646.56292   -69.70730  -368.37363   -62.67800
  E(xc)   -3988.08761 -3987.53697 -3986.92530    -0.33727    -1.73599    -0.91814
  Local    2066.56443  2569.48962  2140.59012   148.15559   780.85656    87.78605
  n-local -2672.03090 -2672.03090 -2672.03090     0.00000     0.00000     0.00000
  augment  1408.83632  1408.83632  1408.83632     0.00000     0.00000     0.00000
  Kinetic 10485.03635 10494.01916 10489.20201    -1.38703    -9.10669    -2.36411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.96482   -36.58924   -39.67871    -4.75441    -2.79110     2.28990
  in kB     -26.25826   -25.99147   -28.18610    -3.37733    -1.98268     1.62665
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.11 kB
  Total+kin.    -4.682     -10.208      -9.433      -2.254      -0.631       2.880


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.99879047 eV

  energy  without entropy=    -1437.95336401  energy(sigma->0) =    -1437.98364832
 
 d Force = 0.1253746E+00[-0.129E-01, 0.264E+00]  d Energy = 0.1252299E+00 0.145E-03
 d Force = 0.1725020E+02[ 0.150E+02, 0.195E+02]  d Ewald  = 0.1725146E+02-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.998790  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.600103 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5340: real time    0.5928
    FEWALD:  cpu time    0.0090: real time    0.0147

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4626.42       4588.03

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.7776: real time   16.1102


--------------------------------------- Iteration    745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0863
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8079: real time    3.8085
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9368: real time    3.9842

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1032851E+00  (-0.6360896E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.5313465 magnetization 

  free energy =  -0.143810206985E+04  energy without entropy=  -0.143806595318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0733
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5671: real time    3.5678
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6983: real time    3.7359

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7479478E-02  (-0.8306435E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.5255176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.0490  1.8588  1.8588  1.8305  1.8305  1.4655  1.4655  1.1662  1.1662  0.9484
  0.9484  0.9097  0.8763  0.5502  0.5502  0.5969  0.5969  0.6239  0.5259  0.5259
  0.2306  0.2306  0.4490  0.4490  0.4666  0.3989  0.3989  0.4423  0.4423  0.3684
  0.3684  0.3392  0.3392  0.3472  0.3783

  free energy =  -0.143810954933E+04  energy without entropy=  -0.143807342547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0813
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5071: real time    3.5090
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6357: real time    3.6834

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3137474E-03  (-0.5085506E-03)
 number of electron     895.9999742 magnetization 
 augmentation part      199.5263886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.0970  1.8937  1.8937  1.8503  1.8503  1.4502  1.4502  1.1900  1.1900  0.9555
  0.9555  0.8378  0.8378  0.7105  0.7105  0.5790  0.5790  0.6239  0.4976  0.4976
  0.2393  0.2393  0.4896  0.4896  0.4372  0.4372  0.4013  0.4013  0.4129  0.4129
  0.3613  0.3613  0.3395  0.3395  0.3573  0.3887

  free energy =  -0.143810986308E+04  energy without entropy=  -0.143807395875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    745(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0683
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2644: real time    2.2647
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3277: real time    2.3604

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2758381E-05  (-0.5991041E-04)
 number of electron     895.9999742 magnetization 
 augmentation part      199.5263886 magnetization 

  free energy =  -0.143810986584E+04  energy without entropy=  -0.143807391567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17014.78723-17361.08647-17094.67553   -91.52457  -407.16355    -6.57453
  Hartree  2643.24022  2473.80968  2640.10428   -73.92014  -371.47599   -53.71817
  E(xc)   -3988.01373 -3987.45367 -3986.96921    -0.31223    -1.67377    -0.91217
  Local    2075.24709  2581.74567  2151.39825   162.05971   787.02731    66.07943
  n-local -2670.74028 -2670.74028 -2670.74028     0.00000     0.00000     0.00000
  augment  1409.01266  1409.01266  1409.01266     0.00000     0.00000     0.00000
  Kinetic 10484.17420 10493.99229 10487.66637    -0.91455    -9.60540    -2.43789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.49855   -36.35158   -39.83492    -4.61179    -2.89140     2.43666
  in kB     -26.63740   -25.82264   -28.29706    -3.27602    -2.05393     1.73090
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.22 kB
  Total+kin.    -4.917     -10.218      -9.516      -2.164      -0.899       2.930


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.10986584 eV

  energy  without entropy=    -1438.07391567  energy(sigma->0) =    -1438.09788245
 
 d Force = 0.1114055E+00[-0.288E-01, 0.252E+00]  d Energy = 0.1110754E+00 0.330E-03
 d Force = 0.1714521E+02[ 0.149E+02, 0.194E+02]  d Ewald  = 0.1714639E+02-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.109866  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.711178 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5425: real time    0.5987
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4624.73       4589.86

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5754: real time   15.8884


--------------------------------------- Iteration    746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0897
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8429: real time    3.8433
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9733: real time    4.0234

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8180354E-01  (-0.6741494E-02)
 number of electron     895.9999855 magnetization 
 augmentation part      199.5233434 magnetization 

  free energy =  -0.143819166662E+04  energy without entropy=  -0.143816365587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0724
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6006: real time    3.6009
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7415: real time    3.7695

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8402336E-02  (-0.9072840E-02)
 number of electron     895.9999855 magnetization 
 augmentation part      199.5194844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1871  1.8837  1.8837  1.8154  1.6259  1.6259  1.4216  1.4216  1.0872  1.0872
  0.9705  0.8427  0.8427  0.8765  0.7804  0.5825  0.5825  0.6110  0.5148  0.5148
  0.5390  0.5390  0.4825  0.4825  0.2038  0.4162  0.4162  0.2735  0.2891  0.3959
  0.3959  0.4179  0.4179  0.3753  0.3753  0.3276  0.3431  0.3592

  free energy =  -0.143820006896E+04  energy without entropy=  -0.143817197651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0783
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4701: real time    3.4705
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6011: real time    3.6431

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3562660E-03  (-0.5444974E-03)
 number of electron     895.9999855 magnetization 
 augmentation part      199.5200206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.2019  1.9169  1.9169  1.8050  1.5304  1.5304  1.4995  1.4995  1.1290  1.1290
  0.9749  0.8408  0.8408  0.9005  0.7767  0.7033  0.7033  0.5788  0.5788  0.5994
  0.4960  0.4960  0.2034  0.5115  0.5115  0.2659  0.3922  0.3922  0.2937  0.3913
  0.3913  0.4095  0.4095  0.3583  0.3583  0.3378  0.3438  0.4296  0.4104

  free energy =  -0.143820042523E+04  energy without entropy=  -0.143817241936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    746(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0854
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2211: real time    2.2215
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2982: real time    2.3341

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3123198E-04  (-0.6013804E-04)
 number of electron     895.9999855 magnetization 
 augmentation part      199.5200206 magnetization 

  free energy =  -0.143820045646E+04  energy without entropy=  -0.143817253840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0361: real time    0.0360
    FORNL :  cpu time    0.5674: real time    0.5676
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17022.24553-17365.73358-17099.28662  -101.09689  -409.28230     5.01677
  Hartree  2637.07074  2469.45657  2633.54283   -78.13853  -374.11543   -45.66906
  E(xc)   -3987.95198 -3987.38338 -3987.03814    -0.30014    -1.61049    -0.88856
  Local    2087.63118  2589.53091  2162.53006   175.42986   792.15796    46.57759
  n-local -2669.40948 -2669.40948 -2669.40948     0.00000     0.00000     0.00000
  augment  1409.20027  1409.20027  1409.20027     0.00000     0.00000     0.00000
  Kinetic 10483.49157 10493.88141 10486.16819    -0.30084   -10.07102    -2.54507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.84470   -36.08875   -39.92437    -4.40654    -2.92127     2.49168
  in kB     -26.88329   -25.63594   -28.36060    -3.13022    -2.07515     1.76998
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.26 kB
  Total+kin.    -5.050     -10.171      -9.566      -2.021      -1.118       2.926


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20045646 eV

  energy  without entropy=    -1438.17253840  energy(sigma->0) =    -1438.19115044
 
 d Force = 0.9079278E-01[-0.509E-01, 0.232E+00]  d Energy = 0.9059062E-01 0.202E-03
 d Force = 0.1671500E+02[ 0.144E+02, 0.191E+02]  d Ewald  = 0.1671612E+02-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.200456  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.801769 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5430: real time    0.6900
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4629.80       4584.38

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5899: real time   16.0574


--------------------------------------- Iteration    747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0943
    SETDIJ:  cpu time    0.0242: real time    0.0257
     EDDAV:  cpu time    3.7823: real time    3.7827
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9114: real time    3.9676

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5474147E-01  (-0.7806136E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.5184945 magnetization 

  free energy =  -0.143825516670E+04  energy without entropy=  -0.143823299571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0827
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6169: real time    3.6173
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7595: real time    3.7940

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9647206E-02  (-0.1029062E-01)
 number of electron     896.0000003 magnetization 
 augmentation part      199.5128743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.1845  1.9275  1.9275  1.7542  1.6242  1.6242  1.3089  1.1005  1.1005  1.0035
  1.0035  0.9539  0.7549  0.7549  0.5647  0.5647  0.6035  0.6035  0.6353  0.4676
  0.4676  0.2431  0.2431  0.5223  0.5223  0.3053  0.3053  0.3699  0.3699  0.3464
  0.3464  0.4221  0.4221  0.3741  0.4505  0.4272

  free energy =  -0.143826481390E+04  energy without entropy=  -0.143824247252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0740
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4835: real time    3.4838
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6199: real time    3.6513

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4617478E-03  (-0.6008275E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      199.5135764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1985  1.9345  1.9345  1.7812  1.6236  1.6236  1.2761  1.1831  1.1831  1.0282
  0.9321  0.9321  0.7626  0.7626  0.5626  0.5626  0.6587  0.6587  0.5966  0.5966
  0.6544  0.4272  0.4272  0.2428  0.2428  0.4577  0.4267  0.4267  0.3002  0.3233
  0.3233  0.3879  0.3879  0.4273  0.3833  0.3833  0.3487

  free energy =  -0.143826527565E+04  energy without entropy=  -0.143824280976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    747(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0794
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3171: real time    2.3174
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3895: real time    2.4240

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5789132E-04  (-0.7136663E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      199.5135764 magnetization 

  free energy =  -0.143826533354E+04  energy without entropy=  -0.143824285442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0416
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17031.81386-17367.32529-17104.10958  -110.16676  -410.82606    15.16306
  Hartree  2629.51048  2467.31265  2626.94974   -82.23200  -376.15386   -38.32158
  E(xc)   -3987.90604 -3987.32926 -3987.13630    -0.29847    -1.54825    -0.84432
  Local    2103.52029  2592.21879  2173.94210   188.07712   796.17161    29.10056
  n-local -2668.12575 -2668.12575 -2668.12575     0.00000     0.00000     0.00000
  augment  1409.39472  1409.39472  1409.39472     0.00000     0.00000     0.00000
  Kinetic 10483.09174 10493.73968 10484.79875     0.43346   -10.47886    -2.66930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.95990   -35.74593   -39.91780    -4.18664    -2.83543     2.42842
  in kB     -26.96513   -25.39241   -28.35593    -2.97401    -2.01417     1.72505
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.21 kB
  Total+kin.    -5.047     -10.026      -9.564      -1.858      -1.253       2.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.26533354 eV

  energy  without entropy=    -1438.24285442  energy(sigma->0) =    -1438.25784050
 
 d Force = 0.6496633E-01[-0.777E-01, 0.208E+00]  d Energy = 0.6487708E-01 0.892E-04
 d Force = 0.1598195E+02[ 0.136E+02, 0.184E+02]  d Ewald  = 0.1598297E+02-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1117


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.265334  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.866646 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5398: real time    0.6872
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4625.02       4584.80

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6517: real time   16.0661


--------------------------------------- Iteration    748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0779
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7568: real time    3.7572
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8864: real time    3.9264

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2794789E-01  (-0.5669579E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5139029 magnetization 

  free energy =  -0.143829322354E+04  energy without entropy=  -0.143827341140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0788
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6213: real time    3.6228
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7626: real time    3.7965

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7530437E-02  (-0.8198105E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5087332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.2032  1.9345  1.9345  1.8370  1.6110  1.6110  1.3013  1.2569  1.2569  1.0734
  1.0734  0.8388  0.8388  0.9354  0.8093  0.8093  0.6295  0.6295  0.6833  0.5155
  0.5155  0.4523  0.4523  0.5256  0.4630  0.4630  0.4308  0.4308  0.4183  0.4183
  0.2653  0.2653  0.3705  0.3566  0.3566  0.3333  0.3333  0.3181  0.3181

  free energy =  -0.143830075397E+04  energy without entropy=  -0.143828100092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0741
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4486: real time    3.4490
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5787: real time    3.6176

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3315304E-03  (-0.5050814E-03)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5083793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2089  2.1462  1.8207  1.8207  1.4786  1.4786  1.3031  1.3031  0.9631  0.9631
  0.8318  0.8318  0.8080  0.8080  0.6785  0.5836  0.5836  0.4311  0.4311  0.4981
  0.4981  0.2220  0.4286  0.4286  0.4986  0.2705  0.4041  0.4041  0.4305  0.3264
  0.3264  0.3262  0.3321  0.3782  0.3782

  free energy =  -0.143830108550E+04  energy without entropy=  -0.143828141177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    748(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0899
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.2729: real time    2.2732
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3432: real time    2.3896

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2601054E-04  (-0.6608871E-04)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5083793 magnetization 

  free energy =  -0.143830111151E+04  energy without entropy=  -0.143828128205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5511: real time    0.5513
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17043.28431-17365.79516-17109.14239  -118.72576  -411.83564    23.80185
  Hartree  2620.71140  2467.27534  2620.38045   -86.36985  -377.68572   -32.06239
  E(xc)   -3987.89184 -3987.31314 -3987.27684    -0.30308    -1.48551    -0.79046
  Local    2122.64031  2589.79348  2185.57833   200.17741   799.20172    14.05743
  n-local -2666.86964 -2666.86964 -2666.86964     0.00000     0.00000     0.00000
  augment  1409.56018  1409.56018  1409.56018     0.00000     0.00000     0.00000
  Kinetic 10482.86822 10493.57831 10483.51725     1.23678   -10.81033    -2.76513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.89714   -35.40211   -39.88412    -3.98451    -2.61547     2.24130
  in kB     -26.92055   -25.14818   -28.33201    -2.83043    -1.85792     1.59212
  external pressure =      -26.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.11 kB
  Total+kin.    -4.946      -9.838      -9.561      -1.698      -1.285       2.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.30111151 eV

  energy  without entropy=    -1438.28128205  energy(sigma->0) =    -1438.29450169
 
 d Force = 0.3588877E-01[-0.107E+00, 0.179E+00]  d Energy = 0.3577797E-01 0.111E-03
 d Force = 0.1497223E+02[ 0.125E+02, 0.174E+02]  d Ewald  = 0.1497316E+02-0.932E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.2470


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.301112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.902424 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5351: real time    0.6321
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4623.89       4587.61

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5217: real time   16.0252


--------------------------------------- Iteration    749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0713
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7247: real time    3.7250
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8864

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2938108E-02  (-0.5418250E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5094952 magnetization 

  free energy =  -0.143829814740E+04  energy without entropy=  -0.143827906687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0713
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6320: real time    3.6324
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7629: real time    3.7998

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7419091E-02  (-0.8093566E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5034294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.1894  2.1583  1.8499  1.8499  1.4867  1.4867  1.3803  1.3803  0.8543  0.8543
  0.9626  0.9626  0.8488  0.8488  0.7231  0.6297  0.6297  0.4887  0.4887  0.5310
  0.5310  0.4162  0.4162  0.2460  0.2954  0.2954  0.3177  0.3177  0.3597  0.3597
  0.3661  0.3661  0.4118  0.4118  0.4761  0.4520  0.4208

  free energy =  -0.143830556649E+04  energy without entropy=  -0.143828665151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0990
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.3615: real time    3.3618
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.4928: real time    3.5562

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3116645E-03  (-0.4718513E-03)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5047269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.2164  2.1595  1.8615  1.8615  1.5164  1.4390  1.4390  1.2568  0.9594  0.9594
  1.0783  1.0783  0.8294  0.8294  0.7267  0.5897  0.5897  0.4915  0.4915  0.5776
  0.4182  0.4182  0.4608  0.4608  0.4865  0.4865  0.2386  0.3556  0.3556  0.2871
  0.2871  0.3024  0.4038  0.4038  0.3389  0.3691  0.3691  0.4073

  free energy =  -0.143830587815E+04  energy without entropy=  -0.143828721878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    749(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0776
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1633: real time    2.1636
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2359: real time    2.2684

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2799684E-04  (-0.5609003E-04)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5047269 magnetization 

  free energy =  -0.143830590615E+04  energy without entropy=  -0.143828723844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.0375: real time    0.0374
    FORNL :  cpu time    0.5521: real time    0.5531
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.43673-17361.11686-17114.38603  -126.78297  -412.35327    30.88578
  Hartree  2610.86939  2469.61704  2613.86697   -90.42890  -378.74304   -26.56377
  E(xc)   -3987.90978 -3987.33599 -3987.45376    -0.30767    -1.42329    -0.72492
  Local    2144.59401  2582.04394  2197.42061   211.64349   801.33592     1.20359
  n-local -2665.77139 -2665.77139 -2665.77139     0.00000     0.00000     0.00000
  augment  1409.70443  1409.70443  1409.70443     0.00000     0.00000     0.00000
  Kinetic 10482.91770 10493.48105 10482.40493     2.07271   -11.05306    -2.81614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.66385   -35.00926   -39.84572    -3.80333    -2.23674     1.98454
  in kB     -26.75483   -24.86912   -28.30473    -2.70173    -1.58888     1.40974
  external pressure =      -26.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.96 kB
  Total+kin.    -4.751      -9.571      -9.572      -1.544      -1.192       2.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.30590615 eV

  energy  without entropy=    -1438.28723844  energy(sigma->0) =    -1438.29968358
 
 d Force = 0.5089979E-02[-0.138E+00, 0.148E+00]  d Energy = 0.4794634E-02 0.295E-03
 d Force = 0.1371706E+02[ 0.112E+02, 0.162E+02]  d Ewald  = 0.1371790E+02-0.838E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1465


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.305906  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.907219 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5337: real time    0.6331
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4624.17       4582.41

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2934: real time   15.7128


--------------------------------------- Iteration    750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0815
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7991: real time    3.7995
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9295: real time    3.9717

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3508501E-01  (-0.6204968E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.5064994 magnetization 

  free energy =  -0.143827079314E+04  energy without entropy=  -0.143825381647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0754
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5699: real time    3.5702
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    3.7098: real time    3.7416

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7908004E-02  (-0.8593415E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.5024582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.1755  2.0778  1.8558  1.8558  1.8054  1.4450  1.1798  1.1798  1.1385  0.8832
  0.8832  0.8079  0.8079  0.7120  0.7120  0.4506  0.4506  0.5115  0.5115  0.5210
  0.5210  0.5021  0.5021  0.4377  0.4377  0.3738  0.3738  0.3280  0.3280  0.2753
  0.3026  0.3026  0.3926  0.3642  0.3259

  free energy =  -0.143827870115E+04  energy without entropy=  -0.143826185525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0778
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4676: real time    3.4745
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0069: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5934: real time    3.6479

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4030136E-03  (-0.5225390E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.5032077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.2053  2.1068  1.8876  1.8876  1.7741  1.4731  1.2263  1.2263  1.0309  0.8787
  0.8787  0.8693  0.8693  0.7613  0.7613  0.5177  0.5177  0.4571  0.4571  0.5484
  0.5484  0.4968  0.4968  0.4280  0.4280  0.3769  0.3769  0.3335  0.3335  0.4160
  0.4160  0.2702  0.3237  0.3139  0.3139  0.3093

  free energy =  -0.143827910416E+04  energy without entropy=  -0.143826201430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    750(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1234
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2874: real time    2.2877
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3948: real time    2.4375

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1433350E-04  (-0.6182223E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.5032077 magnetization 

  free energy =  -0.143827911849E+04  energy without entropy=  -0.143826216905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.04889-17353.29925-17119.84306  -134.36177  -412.42022    36.38675
  Hartree  2600.27140  2473.96614  2607.45140   -94.38119  -379.44236   -22.01648
  E(xc)   -3987.95620 -3987.39667 -3987.66858    -0.31160    -1.36715    -0.64755
  Local    2168.95327  2569.36345  2209.42211   222.47963   802.65607    -9.25847
  n-local -2664.81844 -2664.81844 -2664.81844     0.00000     0.00000     0.00000
  augment  1409.84252  1409.84252  1409.84252     0.00000     0.00000     0.00000
  Kinetic 10483.21984 10493.51292 10481.49769     2.89945   -11.17378    -2.81150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.16796   -34.46081   -39.74783    -3.67548    -1.74744     1.65274
  in kB     -26.40257   -24.47952   -28.23520    -2.61091    -1.24131     1.17404
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.70 kB
  Total+kin.    -4.394      -9.150      -9.561      -1.420      -1.004       2.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.27911849 eV

  energy  without entropy=    -1438.26216905  energy(sigma->0) =    -1438.27346868
 
 d Force =-0.2639423E-01[-0.169E+00, 0.116E+00]  d Energy =-0.2678765E-01 0.393E-03
 d Force = 0.1225087E+02[ 0.972E+01, 0.148E+02]  d Ewald  = 0.1225162E+02-0.759E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.279118  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.880431 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5416: real time    0.6110
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36837.70 KBytes
  max/ min on nodes  :       4618.55       4581.70

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5946: real time   15.9612


--------------------------------------- Iteration    751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0810
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7918: real time    3.7922
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9224: real time    3.9633

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6613925E-01  (-0.5769337E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5097408 magnetization 

  free energy =  -0.143821296491E+04  energy without entropy=  -0.143819964439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0928
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5757: real time    3.5760
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7057: real time    3.7632

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7980372E-02  (-0.8670091E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5049723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2412  2.0314  1.9301  1.9301  1.7531  1.4728  1.2513  1.2513  1.0128  1.0128
  1.0574  0.6744  0.6744  0.8170  0.8170  0.7734  0.7734  0.7794  0.4383  0.4383
  0.4896  0.4896  0.2485  0.4822  0.4822  0.4472  0.4472  0.3391  0.3391  0.3780
  0.3780  0.2901  0.3071  0.3264  0.3682  0.3682  0.4053  0.4491

  free energy =  -0.143822094528E+04  energy without entropy=  -0.143820800471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0884
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5806: real time    3.5809
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7381: real time    3.7644

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3873397E-03  (-0.5265567E-03)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5044951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2341  2.0170  1.9078  1.9078  1.7539  1.4939  1.2551  1.2551  1.0195  1.0195
  1.0536  0.8267  0.8267  0.7711  0.7711  0.7815  0.7815  0.7860  0.4967  0.4967
  0.4008  0.4008  0.2383  0.4394  0.4394  0.4747  0.4747  0.4900  0.4366  0.4366
  0.3809  0.3809  0.3368  0.3368  0.2942  0.2942  0.3273  0.3725  0.3725

  free energy =  -0.143822133262E+04  energy without entropy=  -0.143820796328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    751(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0747
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2621: real time    2.2624
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3256: real time    2.3646

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1850046E-04  (-0.5939676E-04)
 number of electron     896.0000237 magnetization 
 augmentation part      199.5044951 magnetization 

  free energy =  -0.143822135112E+04  energy without entropy=  -0.143820806962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5585: real time    0.5590
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.89835-17342.38711-17125.51758  -141.49590  -412.07649    40.29784
  Hartree  2589.04666  2480.51300  2601.23902   -98.43951  -379.54870   -18.26257
  E(xc)   -3988.03261 -3987.49426 -3987.91009    -0.30728    -1.31411    -0.56580
  Local    2195.34844  2551.63473  2221.47584   232.98551   802.95921   -17.46036
  n-local -2664.10830 -2664.10830 -2664.10830     0.00000     0.00000     0.00000
  augment  1409.99097  1409.99097  1409.99097     0.00000     0.00000     0.00000
  Kinetic 10483.78290 10493.70813 10480.82349     3.65725   -11.17589    -2.73510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.50177   -33.77432   -39.63812    -3.59992    -1.15598     1.27400
  in kB     -25.92933   -23.99186   -28.15727    -2.55723    -0.82116     0.90500
  external pressure =      -26.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.36 kB
  Total+kin.    -3.940      -8.588      -9.561      -1.329      -0.725       2.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.22135112 eV

  energy  without entropy=    -1438.20806962  energy(sigma->0) =    -1438.21692395
 
 d Force =-0.5746450E-01[-0.199E+00, 0.846E-01]  d Energy =-0.5776737E-01 0.303E-03
 d Force = 0.1061119E+02[ 0.805E+01, 0.132E+02]  d Ewald  = 0.1061188E+02-0.684E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1216


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.221351  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.822664 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5366: real time    0.6568
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36839.95 KBytes
  max/ min on nodes  :       4619.39       4580.30

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6970: real time   16.0844


--------------------------------------- Iteration    752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0721
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7746: real time    3.7749
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9033: real time    3.9367

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.9636524E-01  (-0.5318989E-02)
 number of electron     896.0000242 magnetization 
 augmentation part      199.5140647 magnetization 

  free energy =  -0.143812496739E+04  energy without entropy=  -0.143811778063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6245: real time    3.6248
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.7898

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8298415E-02  (-0.9023694E-02)
 number of electron     896.0000242 magnetization 
 augmentation part      199.5091260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.3498  2.0562  1.8961  1.7727  1.7727  1.3446  1.3446  1.1574  0.9890  0.9890
  0.9607  0.9607  0.8245  0.8245  0.6777  0.6777  0.5799  0.5799  0.4523  0.4523
  0.5116  0.5116  0.5273  0.3530  0.3530  0.2977  0.2977  0.3051  0.4527  0.4093
  0.4093  0.3639  0.3639  0.3835  0.3942  0.3942

  free energy =  -0.143813326580E+04  energy without entropy=  -0.143812598626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0768
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4026: real time    3.4029
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5332: real time    3.5743

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3976437E-03  (-0.5354332E-03)
 number of electron     896.0000242 magnetization 
 augmentation part      199.5101220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.3626  2.0757  1.9002  1.8274  1.8274  1.3435  1.3435  1.1720  0.9919  0.9919
  0.9516  0.9516  0.8885  0.8885  0.5932  0.5932  0.6714  0.6714  0.5269  0.5269
  0.4403  0.4403  0.5055  0.3529  0.3529  0.4365  0.4365  0.4552  0.3133  0.3133
  0.3012  0.3547  0.3547  0.3248  0.3940  0.3940  0.3862

  free energy =  -0.143813366344E+04  energy without entropy=  -0.143812646067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    752(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.1048
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2079: real time    2.2081
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2694: real time    2.3401

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3057135E-04  (-0.5874745E-04)
 number of electron     896.0000242 magnetization 
 augmentation part      199.5101220 magnetization 

  free energy =  -0.143813369402E+04  energy without entropy=  -0.143812645240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0570
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.76420-17328.46119-17131.41342  -148.22644  -411.35976    42.63748
  Hartree  2576.96883  2489.24584  2595.48109  -102.59259  -379.23491   -15.48344
  E(xc)   -3988.14204 -3987.63407 -3988.18449    -0.29541    -1.26612    -0.48144
  Local    2223.90791  2528.96470  2233.43013   243.23261   802.43892   -23.23493
  n-local -2663.62213 -2663.62213 -2663.62213     0.00000     0.00000     0.00000
  augment  1410.14551  1410.14551  1410.14551     0.00000     0.00000     0.00000
  Kinetic 10484.56609 10494.09527 10480.38893     4.32484   -11.04535    -2.58600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.57152   -32.89754   -39.40586    -3.55699    -0.46721     0.85166
  in kB     -25.26852   -23.36904   -27.99228    -2.52674    -0.33189     0.60499
  external pressure =      -25.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.89 kB
  Total+kin.    -3.320      -7.850      -9.492      -1.257      -0.356       1.772


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.13369402 eV

  energy  without entropy=    -1438.12645240  energy(sigma->0) =    -1438.13128014
 
 d Force =-0.8761865E-01[-0.229E+00, 0.540E-01]  d Energy =-0.8765711E-01 0.385E-04
 d Force = 0.8834785E+01[ 0.625E+01, 0.114E+02]  d Ewald  = 0.8835412E+01-0.627E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.133694  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.735007 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5288: real time    0.6056
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4617.14       4581.98

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4277: real time   15.7841


--------------------------------------- Iteration    753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0265
     EDDAV:  cpu time    3.7726: real time    3.7729
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    3.9020: real time    3.9372

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1253551E+00  (-0.5680471E-02)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5219319 magnetization 

  free energy =  -0.143800830839E+04  energy without entropy=  -0.143800778556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0861
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6233: real time    3.6238
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7548: real time    3.8060

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8827613E-02  (-0.9612212E-02)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5134758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.3460  2.0996  1.8976  1.8563  1.8563  1.3468  1.3468  1.2231  1.2231  1.1952
  0.9345  0.9345  0.9175  0.9175  0.7407  0.7407  0.6969  0.6969  0.5698  0.5698
  0.4303  0.4303  0.5437  0.4630  0.4630  0.2932  0.2932  0.3571  0.3571  0.3099
  0.3437  0.3437  0.3983  0.3983  0.4600  0.3900  0.3900  0.4092  0.4092

  free energy =  -0.143801713600E+04  energy without entropy=  -0.143801666566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0699
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4787: real time    3.4791
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6107: real time    3.6447

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4118743E-03  (-0.5635003E-03)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5168936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.3607  2.0235  2.0235  1.8103  1.8103  1.4501  1.4501  1.1308  1.1308  0.9293
  0.9293  0.8127  0.8127  0.7697  0.7697  0.6004  0.6004  0.4781  0.4781  0.5506
  0.5506  0.3310  0.3310  0.2652  0.4158  0.4158  0.4165  0.4165  0.3194  0.3194
  0.3557  0.3557  0.4207  0.3578  0.3790

  free energy =  -0.143801754787E+04  energy without entropy=  -0.143801725393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    753(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0774
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2636: real time    2.2638
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3282: real time    2.3695

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2624383E-04  (-0.6899746E-04)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5168936 magnetization 

  free energy =  -0.143801757412E+04  energy without entropy=  -0.143801720543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0014
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.43456-17311.63704-17137.52947  -154.59898  -410.30599    43.45017
  Hartree  2564.39090  2500.00185  2590.04281  -106.96676  -378.47605   -13.70954
  E(xc)   -3988.29449 -3987.83326 -3988.49947    -0.27374    -1.22682    -0.39047
  Local    2253.96238  2501.54916  2245.29123   253.40643   801.06670   -26.51355
  n-local -2663.40794 -2663.40794 -2663.40794     0.00000     0.00000     0.00000
  augment  1410.26177  1410.26177  1410.26177     0.00000     0.00000     0.00000
  Kinetic 10485.55387 10494.73906 10480.20751     4.85462   -10.80405    -2.38161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.59956   -31.95787   -39.26502    -3.57844     0.25380     0.45499
  in kB     -24.57808   -22.70153   -27.89223    -2.54197     0.18029     0.32320
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.41 kB
  Total+kin.    -2.689      -7.027      -9.508      -1.231       0.061       1.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.01757412 eV

  energy  without entropy=    -1438.01720543  energy(sigma->0) =    -1438.01745122
 
 d Force =-0.1161628E+00[-0.257E+00, 0.248E-01]  d Energy =-0.1161199E+00-0.429E-04
 d Force = 0.6961724E+01[ 0.437E+01, 0.956E+01]  d Ewald  = 0.6962277E+01-0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1449


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.017574  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.618887 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5340: real time    0.6180
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4621.78       4578.75

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5455: real time   15.9560


--------------------------------------- Iteration    754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.1092
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7671: real time    3.7674
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9665

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1517273E+00  (-0.5234049E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5284445 magnetization 

  free energy =  -0.143786582057E+04  energy without entropy=  -0.143787127441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0882
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6023: real time    3.6030
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7321: real time    3.7860

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8433870E-02  (-0.9122412E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5217786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8238
  2.3425  2.0182  2.0182  1.8951  1.8951  1.5495  1.5495  1.1648  1.1648  1.1249
  0.8480  0.8480  0.8626  0.8626  0.7748  0.7748  0.5645  0.5645  0.6007  0.4825
  0.4825  0.4988  0.4988  0.4706  0.2704  0.3377  0.3377  0.4066  0.4066  0.3155
  0.3155  0.4046  0.4046  0.3411  0.3411  0.3421  0.4010

  free energy =  -0.143787425444E+04  energy without entropy=  -0.143787917686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0688
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4298: real time    3.4301
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5611: real time    3.5952

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3431649E-03  (-0.5219952E-03)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5235227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.3391  2.0480  2.0480  1.9231  1.9231  1.5557  1.3481  1.3481  1.1850  1.1850
  0.8515  0.8515  0.9010  0.9010  0.7268  0.7268  0.5928  0.5928  0.5859  0.4969
  0.4969  0.5363  0.3939  0.3939  0.4545  0.3149  0.3149  0.2852  0.4162  0.4162
  0.3964  0.3964  0.3277  0.3277  0.3651  0.3651  0.3440  0.3440

  free energy =  -0.143787459761E+04  energy without entropy=  -0.143787988404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    754(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0839
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2408: real time    2.2410
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3240: real time    2.3531

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2234065E-04  (-0.5537695E-04)
 number of electron     896.0000063 magnetization 
 augmentation part      199.5235227 magnetization 

  free energy =  -0.143787461995E+04  energy without entropy=  -0.143787976020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5586: real time    0.5612
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.70841-17292.06615-17143.85772  -160.66333  -408.94560    42.80661
  Hartree  2551.48013  2512.74577  2584.20849  -111.49547  -377.33734   -12.66493
  E(xc)   -3988.50127 -3988.09504 -3988.85912    -0.24545    -1.19283    -0.29918
  Local    2285.03407  2469.46773  2257.72930   263.53102   798.92503   -27.64538
  n-local -2663.47597 -2663.47597 -2663.47597     0.00000     0.00000     0.00000
  augment  1410.31224  1410.31224  1410.31224     0.00000     0.00000     0.00000
  Kinetic 10486.76804 10495.62591 10480.32747     5.25180   -10.49169    -2.11749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.72263   -31.11697   -39.24681    -3.62144     0.95757     0.07964
  in kB     -23.95515   -22.10420   -27.87929    -2.57252     0.68022     0.05657
  external pressure =      -24.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.00 kB
  Total+kin.    -2.144      -6.238      -9.629      -1.223       0.491       1.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87461995 eV

  energy  without entropy=    -1437.87976020  energy(sigma->0) =    -1437.87633336
 
 d Force =-0.1427006E+00[-0.283E+00,-0.227E-02]  d Energy =-0.1429542E+00 0.254E-03
 d Force = 0.5030940E+01[ 0.243E+01, 0.763E+01]  d Ewald  = 0.5031432E+01-0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.874620  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.475933 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5430: real time    0.6228
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36846.28 KBytes
  max/ min on nodes  :       4625.02       4577.48

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4784: real time   15.8698


--------------------------------------- Iteration    755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0870
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8189: real time    3.8193
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9472: real time    3.9959

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1762492E+00  (-0.4995954E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5361085 magnetization 

  free energy =  -0.143769834843E+04  energy without entropy=  -0.143770457531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0870
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5963: real time    3.5966
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7422: real time    3.7778

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7774164E-02  (-0.8558344E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5358055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8193
  2.2448  2.2448  1.9622  1.9622  1.5722  1.5722  1.1678  1.1678  0.9927  0.9927
  1.0936  0.7777  0.7777  0.7573  0.7573  0.6212  0.6212  0.5539  0.5539  0.5648
  0.4760  0.4760  0.3558  0.3558  0.4088  0.4088  0.4246  0.4246  0.3006  0.3006
  0.3585  0.3585  0.3293  0.3694  0.3694

  free energy =  -0.143770612259E+04  energy without entropy=  -0.143771273160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0743
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4328: real time    3.4332
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5603: real time    3.6043

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3508858E-03  (-0.5290637E-03)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5355501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.2478  2.2478  1.9648  1.9648  1.5536  1.5536  1.1537  1.1537  1.0195  1.0195
  1.0347  1.0347  0.7422  0.7422  0.7451  0.6902  0.6902  0.5712  0.5712  0.4559
  0.4559  0.5252  0.5252  0.2728  0.3000  0.3000  0.3546  0.3546  0.3943  0.3943
  0.4205  0.4205  0.3591  0.3591  0.3782  0.3782

  free energy =  -0.143770647348E+04  energy without entropy=  -0.143771306708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    755(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0857
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2740: real time    2.2746
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3439: real time    2.3840

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3783458E-04  (-0.6047319E-04)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5355501 magnetization 

  free energy =  -0.143770651131E+04  energy without entropy=  -0.143771317022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.39602-17269.93778-17150.38221  -166.47061  -407.30376    40.80403
  Hartree  2538.58665  2527.10806  2579.18220  -116.21592  -375.77133   -12.54272
  E(xc)   -3988.73184 -3988.38727 -3989.23291    -0.21404    -1.16605    -0.21451
  Local    2316.83696  2433.57701  2269.73007   273.67629   795.90867   -26.53681
  n-local -2663.87736 -2663.87736 -2663.87736     0.00000     0.00000     0.00000
  augment  1410.38877  1410.38877  1410.38877     0.00000     0.00000     0.00000
  Kinetic 10488.18891 10496.78004 10480.78745     5.53905   -10.10699    -1.79567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.63541   -29.98000   -39.03546    -3.68523     1.56055    -0.28567
  in kB     -23.18283   -21.29654   -27.72916    -2.61783     1.10855    -0.20293
  external pressure =      -24.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.43 kB
  Total+kin.    -1.464      -5.205      -9.630      -1.234       0.875       1.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70651131 eV

  energy  without entropy=    -1437.71317022  energy(sigma->0) =    -1437.70873095
 
 d Force =-0.1673577E+00[-0.308E+00,-0.271E-01]  d Energy =-0.1681086E+00 0.751E-03
 d Force = 0.3083333E+01[ 0.489E+00, 0.568E+01]  d Ewald  = 0.3083785E+01-0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.706511  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.307824 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5415: real time    0.6123
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36841.08 KBytes
  max/ min on nodes  :       4626.70       4574.11

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5626: real time   15.9197


--------------------------------------- Iteration    756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0772
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7716: real time    3.7720
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9033: real time    3.9403

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1982566E+00  (-0.5050518E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5549463 magnetization 

  free energy =  -0.143750821685E+04  energy without entropy=  -0.143751128655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0847
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6434: real time    3.6437
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8239

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7535643E-02  (-0.8216967E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5494413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  2.2260  2.2260  2.0723  2.0723  1.6739  1.3340  1.3340  1.1311  1.1311  1.0852
  1.0852  0.9539  0.9539  0.8714  0.8714  0.7744  0.7744  0.5576  0.5576  0.4720
  0.4720  0.5487  0.5487  0.2640  0.4011  0.4011  0.3408  0.3408  0.3192  0.3192
  0.4013  0.4013  0.4564  0.3685  0.3685  0.3961  0.3961  0.3975

  free energy =  -0.143751575249E+04  energy without entropy=  -0.143751863711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0815
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3673: real time    3.3677
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5114: real time    3.5435

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3445143E-03  (-0.4739572E-03)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5498179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  2.2202  2.2202  2.1489  2.1489  1.6836  1.3103  1.3103  1.1931  1.1931  1.1188
  1.1188  0.9348  0.9348  0.8267  0.8267  0.8439  0.8439  0.5818  0.5818  0.5333
  0.5333  0.4693  0.4693  0.5490  0.2619  0.3971  0.3971  0.3195  0.3195  0.3428
  0.3428  0.4023  0.4023  0.4665  0.3707  0.3707  0.4002  0.4002  0.3970

  free energy =  -0.143751609701E+04  energy without entropy=  -0.143751889162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    756(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1955: real time    2.1957
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2590: real time    2.2921

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3654941E-04  (-0.5612702E-04)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5498179 magnetization 

  free energy =  -0.143751613356E+04  energy without entropy=  -0.143751894483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.32002-17245.48248-17157.07149  -172.07216  -405.40092    37.56259
  Hartree  2525.41168  2543.47637  2574.77597  -121.25212  -373.85532   -13.15575
  E(xc)   -3988.99626 -3988.72694 -3989.63133    -0.18053    -1.14512    -0.13331
  Local    2349.45810  2393.61409  2281.40009   284.03785   792.16633   -23.44314
  n-local -2664.53409 -2664.53409 -2664.53409     0.00000     0.00000     0.00000
  augment  1410.46159  1410.46159  1410.46159     0.00000     0.00000     0.00000
  Kinetic 10489.75155 10498.13746 10481.54118     5.72846    -9.67589    -1.43726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.39893   -28.68548   -38.68956    -3.73850     2.08908    -0.60687
  in kB     -22.30449   -20.37697   -27.48345    -2.65567     1.48399    -0.43110
  external pressure =      -23.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.76 kB
  Total+kin.    -0.693      -4.030      -9.549      -1.247       1.233       0.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.51613356 eV

  energy  without entropy=    -1437.51894483  energy(sigma->0) =    -1437.51707065
 
 d Force =-0.1897817E+00[-0.329E+00,-0.502E-01]  d Energy =-0.1903778E+00 0.596E-03
 d Force = 0.1157019E+01[-0.143E+01, 0.374E+01]  d Ewald  = 0.1157451E+01-0.432E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1220


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.516134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.117446 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5172: real time    0.5773
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36840.94 KBytes
  max/ min on nodes  :       4624.17       4573.83

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4023: real time   15.7029


--------------------------------------- Iteration    757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.1649
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7830: real time    3.7833
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9114: real time    4.0403

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2181183E+00  (-0.6194118E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.5711829 magnetization 

  free energy =  -0.143729797871E+04  energy without entropy=  -0.143729213071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0796
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.6033: real time    3.6037
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7317: real time    3.7756

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8988042E-02  (-0.9670034E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.5671058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.2800  2.1689  1.8730  1.8730  1.3315  1.3315  1.3175  1.3175  1.1027  1.1027
  0.8935  0.8935  0.8388  0.8388  0.8640  0.6222  0.6222  0.4452  0.4452  0.5655
  0.5655  0.5255  0.5255  0.2565  0.3944  0.3944  0.3454  0.3454  0.3124  0.3124
  0.3537  0.3825  0.3825  0.4409  0.4079  0.4079

  free energy =  -0.143730696675E+04  energy without entropy=  -0.143730123528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5134: real time    3.5137
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6530: real time    3.6774

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3932187E-03  (-0.5457507E-03)
 number of electron     895.9999744 magnetization 
 augmentation part      199.5671066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.2611  2.2181  1.8162  1.8162  1.4032  1.4032  1.3064  1.2875  1.1310  1.1310
  0.9606  0.9606  1.0140  0.7085  0.7085  0.7365  0.7365  0.4971  0.4971  0.5562
  0.5562  0.4106  0.4106  0.4972  0.4972  0.3867  0.3867  0.2604  0.2828  0.3221
  0.3221  0.4180  0.4180  0.3439  0.3761  0.3761  0.3885

  free energy =  -0.143730735997E+04  energy without entropy=  -0.143730154781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    757(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0938
    SETDIJ:  cpu time    0.0245: real time    0.0265
     EDDAV:  cpu time    2.2175: real time    2.2177
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2797: real time    2.3404

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3875660E-04  (-0.5969769E-04)
 number of electron     895.9999744 magnetization 
 augmentation part      199.5671066 magnetization 

  free energy =  -0.143730739872E+04  energy without entropy=  -0.143730164699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0025
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.31705-17218.96930-17163.87763  -177.52000  -403.25173    33.22068
  Hartree  2512.32941  2561.04044  2570.49959  -126.45304  -371.61842   -14.47564
  E(xc)   -3989.29655 -3989.10434 -3990.04823    -0.14858    -1.13413    -0.06318
  Local    2382.15158  2350.53662  2293.07103   294.51794   787.64728   -18.52896
  n-local -2665.43950 -2665.43950 -2665.43950     0.00000     0.00000     0.00000
  augment  1410.51498  1410.51498  1410.51498     0.00000     0.00000     0.00000
  Kinetic 10491.49803 10499.68462 10482.62490     5.85707    -9.19811    -1.04184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.19059   -27.36796   -38.28634    -3.74661     2.44488    -0.88895
  in kB     -21.44613   -19.44106   -27.19702    -2.66143     1.73674    -0.63147
  external pressure =      -22.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.07 kB
  Total+kin.     0.049      -2.814      -9.441      -1.239       1.494       0.710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.30739872 eV

  energy  without entropy=    -1437.30164699  energy(sigma->0) =    -1437.30548148
 
 d Force =-0.2084139E+00[-0.347E+00,-0.702E-01]  d Energy =-0.2087348E+00 0.321E-03
 d Force =-0.7102354E+00[-0.327E+01, 0.185E+01]  d Ewald  =-0.7098508E+00-0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1237


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.307399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.908711 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5370: real time    0.6167
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36840.52 KBytes
  max/ min on nodes  :       4624.88       4574.25

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5406: real time   15.9807


--------------------------------------- Iteration    758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0782
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8144: real time    3.8151
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9449: real time    3.9865

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2332254E+00  (-0.7211398E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5876023 magnetization 

  free energy =  -0.143707413460E+04  energy without entropy=  -0.143705713647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0723
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6253: real time    3.6257
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7556: real time    3.7898

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1027288E-01  (-0.1087273E-01)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5830400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2640  2.2076  1.7881  1.6607  1.6607  1.5249  1.3938  1.3938  1.1053  1.1053
  1.0623  1.0623  0.8953  0.7161  0.7161  0.7932  0.7932  0.5675  0.5675  0.4483
  0.4483  0.5930  0.5930  0.5494  0.3569  0.3569  0.2635  0.2772  0.3451  0.3451
  0.4170  0.4170  0.4317  0.4317  0.4232  0.3675  0.3675  0.3565  0.3664

  free energy =  -0.143708440748E+04  energy without entropy=  -0.143706757166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0848
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.3971: real time    3.3975
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5281: real time    3.5776

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4682306E-03  (-0.5835293E-03)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5831734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2345  2.2345  1.5682  1.5682  1.6957  1.6020  1.1318  1.1318  1.0934  1.0934
  0.8528  0.8528  0.8717  0.7097  0.7097  0.5253  0.5253  0.6329  0.5857  0.5857
  0.4340  0.4340  0.3032  0.3032  0.2702  0.4459  0.4459  0.4183  0.4183  0.3325
  0.3604  0.3604  0.4093  0.4181  0.3575

  free energy =  -0.143708487571E+04  energy without entropy=  -0.143706778227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    758(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0952
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.3216: real time    2.3219
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3932: real time    2.4448

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5092681E-04  (-0.7082701E-04)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5831734 magnetization 

  free energy =  -0.143708492663E+04  energy without entropy=  -0.143706788587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.2062: real time    0.2062
    FORCOR:  cpu time    0.0650: real time    0.0650
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.23761-17190.70863-17170.73641  -182.86641  -400.86739    27.93180
  Hartree  2499.39477  2579.96734  2566.68590  -132.15721  -369.18220   -16.47497
  E(xc)   -3989.63397 -3989.51953 -3990.48309    -0.12550    -1.12997    -0.00691
  Local    2414.74393  2304.47282  2304.34837   305.49620   782.52428   -11.94753
  n-local -2666.54522 -2666.54522 -2666.54522     0.00000     0.00000     0.00000
  augment  1410.53044  1410.53044  1410.53044     0.00000     0.00000     0.00000
  Kinetic 10493.37545 10501.32796 10483.98772     5.95475    -8.68478    -0.60617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.00369   -26.10630   -37.84376    -3.69817     2.65994    -1.10378
  in kB     -20.60301   -18.54482   -26.88262    -2.62702     1.88951    -0.78408
  external pressure =      -22.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.39 kB
  Total+kin.     0.767      -1.616      -9.313      -1.204       1.679       0.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.08492663 eV

  energy  without entropy=    -1437.06788587  energy(sigma->0) =    -1437.07924638
 
 d Force =-0.2221870E+00[-0.359E+00,-0.854E-01]  d Energy =-0.2224721E+00 0.285E-03
 d Force =-0.2482047E+01[-0.502E+01, 0.558E-01]  d Ewald  =-0.2481659E+01-0.388E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1207


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.084927  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.686239 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5408: real time    0.6449
    FEWALD:  cpu time    0.0080: real time    0.0089

 real space projection operators:
  total allocation   :      36839.39 KBytes
  max/ min on nodes  :       4625.72       4571.58

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5905: real time   15.9678


--------------------------------------- Iteration    759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0926
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7568: real time    3.7572
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8878: real time    3.9405

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2430326E+00  (-0.7430511E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6034382 magnetization 

  free energy =  -0.143684184307E+04  energy without entropy=  -0.143681401804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0682
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.5851: real time    3.5855
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7179: real time    3.7497

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1051293E-01  (-0.1111172E-01)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6027034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2034  2.2034  1.6540  1.6540  1.7069  1.6119  1.1533  1.1533  1.1439  1.1439
  0.8923  0.8923  0.7383  0.7383  0.8609  0.6517  0.6517  0.5844  0.5844  0.6083
  0.4372  0.4372  0.2525  0.3113  0.3113  0.4754  0.4754  0.3923  0.3923  0.4297
  0.4297  0.3093  0.4232  0.3639  0.3639  0.3809  0.3809

  free energy =  -0.143685235600E+04  energy without entropy=  -0.143682476869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0714
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3893: real time    3.3896
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5322: real time    3.5567

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4528944E-03  (-0.5960242E-03)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6017755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.2862  2.1122  1.7543  1.6557  1.6557  1.5930  1.1764  1.1764  1.1366  1.1366
  0.9542  0.8525  0.8525  0.7276  0.7276  0.7194  0.7194  0.5794  0.5794  0.6097
  0.4518  0.4518  0.2703  0.2703  0.3257  0.3257  0.4579  0.4579  0.3059  0.3668
  0.3668  0.4182  0.4182  0.4528  0.4528  0.3900  0.3900  0.4216

  free energy =  -0.143685280890E+04  energy without entropy=  -0.143682494724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    759(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3220: real time    2.3222
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3982: real time    2.4281

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4250594E-04  (-0.6602529E-04)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6017755 magnetization 

  free energy =  -0.143685285140E+04  energy without entropy=  -0.143682508162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.94134-17161.04876-17177.56359  -188.16534  -398.25473    21.85700
  Hartree  2486.59419  2599.72613  2563.13836  -137.94191  -366.25150   -18.94375
  E(xc)   -3989.99634 -3989.95814 -3990.92508    -0.11032    -1.13136     0.03514
  Local    2447.07203  2256.32623  2315.33120   316.58839   776.51066    -4.05685
  n-local -2667.77051 -2667.77051 -2667.77051     0.00000     0.00000     0.00000
  augment  1410.52707  1410.52707  1410.52707     0.00000     0.00000     0.00000
  Kinetic 10495.36886 10502.98495 10485.60826     6.03914    -8.13350    -0.13172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.77753   -24.84450   -37.28576    -3.59004     2.73957    -1.24018
  in kB     -19.73199   -17.64849   -26.48625    -2.55021     1.94608    -0.88097
  external pressure =      -21.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.67 kB
  Total+kin.     1.507      -0.404      -9.109      -1.141       1.790       0.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.85285140 eV

  energy  without entropy=    -1436.82508162  energy(sigma->0) =    -1436.84359481
 
 d Force =-0.2315160E+00[-0.367E+00,-0.955E-01]  d Energy =-0.2320752E+00 0.559E-03
 d Force =-0.4129560E+01[-0.664E+01,-0.162E+01]  d Ewald  =-0.4129175E+01-0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.852851  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.454164 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5402: real time    0.5978
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4626.28       4572.00

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4984: real time   15.7839


--------------------------------------- Iteration    760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0769
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.7732: real time    3.7736
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9051: real time    3.9417

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2476208E+00  (-0.6023665E-02)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6229476 magnetization 

  free energy =  -0.143660518808E+04  energy without entropy=  -0.143657028766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0860
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5732: real time    3.5736
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7209: real time    3.7562

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9822729E-02  (-0.1045042E-01)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6221919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1933  2.1933  1.9329  1.5794  1.5794  1.4288  1.1028  1.1028  1.1301  0.8642
  0.8642  0.6451  0.6451  0.8167  0.8167  0.6827  0.6827  0.5569  0.5569  0.4465
  0.4465  0.2651  0.2651  0.5148  0.4925  0.4925  0.2697  0.3346  0.3346  0.3663
  0.3663  0.3873  0.3873  0.3472  0.3472

  free energy =  -0.143661501081E+04  energy without entropy=  -0.143658012900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0681
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3989: real time    3.3992
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5397: real time    3.5635

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4348549E-03  (-0.5429093E-03)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6221850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.2074  2.2074  1.8706  1.6222  1.6222  1.4019  1.1481  1.1481  1.1721  0.8658
  0.8658  0.8489  0.8489  0.6437  0.6437  0.7271  0.7271  0.5952  0.5952  0.4464
  0.4464  0.2644  0.2644  0.5170  0.5170  0.2697  0.4425  0.4425  0.3657  0.3657
  0.3485  0.3485  0.3510  0.3510  0.3868  0.3868

  free energy =  -0.143661544566E+04  energy without entropy=  -0.143658055342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    760(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0711
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2193: real time    2.2215
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2828: real time    2.3200

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4193695E-04  (-0.5871017E-04)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6221850 magnetization 

  free energy =  -0.143661548760E+04  energy without entropy=  -0.143658055268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5618: real time    0.5619
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.30034-17130.37676-17184.25265  -193.46975  -395.41899    15.16079
  Hartree  2474.28925  2620.35386  2560.23541  -144.12245  -363.35736   -21.96870
  E(xc)   -3990.37403 -3990.40089 -3991.35662    -0.10411    -1.13770     0.05744
  Local    2478.72934  2206.52924  2325.63265   328.20915   770.16586     5.06086
  n-local -2669.09752 -2669.09752 -2669.09752     0.00000     0.00000     0.00000
  augment  1410.53000  1410.53000  1410.53000     0.00000     0.00000     0.00000
  Kinetic 10497.46462 10504.54414 10487.42369     6.11924    -7.54185     0.38414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.39014   -23.54940   -36.51650    -3.36793     2.70996    -1.30546
  in kB     -18.74645   -16.72851   -25.93980    -2.39243     1.92504    -0.92735
  external pressure =      -20.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.85 kB
  Total+kin.     2.359       0.839      -8.757      -1.014       1.843       0.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.61548760 eV

  energy  without entropy=    -1436.58055268  energy(sigma->0) =    -1436.60384263
 
 d Force =-0.2368436E+00[-0.372E+00,-0.102E+00]  d Energy =-0.2373638E+00 0.520E-03
 d Force =-0.5624203E+01[-0.810E+01,-0.315E+01]  d Ewald  =-0.5623804E+01-0.398E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.615488  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.216800 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5267: real time    0.6076
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4626.70       4575.66

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4030: real time   15.7402


--------------------------------------- Iteration    761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0813
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6756: real time    3.6760
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8045: real time    3.8500

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2473466E+00  (-0.4648492E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.6459709 magnetization 

  free energy =  -0.143636809904E+04  energy without entropy=  -0.143633156691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1302
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5902: real time    3.5906
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0586: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7209: real time    3.8181

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8260591E-02  (-0.8834203E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.6419295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.1287  2.1287  1.9481  1.5211  1.5211  1.4416  1.3722  1.3722  0.9997  0.9997
  1.0491  0.6552  0.6552  0.7868  0.7868  0.8409  0.7408  0.6548  0.6548  0.4601
  0.4601  0.5199  0.5199  0.2722  0.2722  0.5410  0.2618  0.3341  0.3341  0.3664
  0.3664  0.4243  0.4243  0.3444  0.3748  0.3748  0.4332  0.4332

  free energy =  -0.143637635963E+04  energy without entropy=  -0.143634007694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0850
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3400: real time    3.3404
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4722: real time    3.5198

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3653417E-03  (-0.4632891E-03)
 number of electron     896.0000159 magnetization 
 augmentation part      199.6421370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1217  2.1217  1.9743  1.5539  1.5539  1.4340  1.3656  1.3656  1.1915  1.0380
  1.0380  0.6636  0.6636  0.7888  0.7888  0.7705  0.7705  0.5979  0.5979  0.6525
  0.6525  0.4518  0.4518  0.2606  0.2606  0.4966  0.4775  0.4775  0.2758  0.3303
  0.3303  0.3621  0.3621  0.3830  0.3830  0.3891  0.3891  0.3599  0.3759

  free energy =  -0.143637672497E+04  energy without entropy=  -0.143634029454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    761(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0679
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1783: real time    2.1787
       DOS:  cpu time    0.0020: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.2490: real time    2.2764

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2730408E-04  (-0.5095715E-04)
 number of electron     896.0000159 magnetization 
 augmentation part      199.6421370 magnetization 

  free energy =  -0.143637675228E+04  energy without entropy=  -0.143634048858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0643: real time    0.0654
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.19570-17099.11144-17190.67777  -198.83115  -392.36456     8.00330
  Hartree  2462.03620  2641.31490  2558.00361  -150.45829  -360.16896   -25.34990
  E(xc)   -3990.76049 -3990.84078 -3991.76905    -0.10970    -1.14441     0.06013
  Local    2509.86317  2155.89646  2334.95501   340.12523   763.20443    15.04405
  n-local -2670.43904 -2670.43904 -2670.43904     0.00000     0.00000     0.00000
  augment  1410.53577  1410.53577  1410.53577     0.00000     0.00000     0.00000
  Kinetic 10499.67836 10505.96779 10489.39623     6.21406    -6.92282     0.92985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.91321   -22.30781   -35.62671    -3.05985     2.60369    -1.31256
  in kB     -17.69730   -15.84654   -25.30773    -2.17359     1.84955    -0.93239
  external pressure =      -19.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.00 kB
  Total+kin.     3.273       2.046      -8.317      -0.842       1.858       0.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.37675228 eV

  energy  without entropy=    -1436.34048858  energy(sigma->0) =    -1436.36466438
 
 d Force =-0.2386315E+00[-0.374E+00,-0.104E+00]  d Energy =-0.2387353E+00 0.104E-03
 d Force =-0.6945432E+01[-0.938E+01,-0.451E+01]  d Ewald  =-0.6944985E+01-0.447E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1396


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.376752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.978065 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5372: real time    0.6186
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4626.42       4577.77

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.2048: real time   15.6200


--------------------------------------- Iteration    762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0756
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6817: real time    3.6820
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8095: real time    3.8485

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2448708E+00  (-0.4122264E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.6649474 magnetization 

  free energy =  -0.143613185416E+04  energy without entropy=  -0.143610057423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0887
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5671: real time    3.5676
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7098: real time    3.7517

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7185646E-02  (-0.7825789E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.6611053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.0713  1.9523  1.8084  1.5347  1.5347  1.3315  1.3315  1.0412  1.0412  0.8389
  0.8389  0.6541  0.6541  0.9163  0.8734  0.7268  0.7268  0.4965  0.4965  0.5456
  0.5456  0.2399  0.4567  0.4567  0.3138  0.3138  0.3657  0.3657  0.3045  0.3831
  0.3831  0.3440  0.3440  0.4049  0.4049  0.4266

  free energy =  -0.143613903980E+04  energy without entropy=  -0.143610790714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0799
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.2806: real time    3.2810
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4308: real time    3.4559

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3023344E-03  (-0.4082807E-03)
 number of electron     896.0000078 magnetization 
 augmentation part      199.6625941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1366  1.9382  1.8117  1.5804  1.5804  1.3529  1.3529  0.9571  0.9571  0.9016
  0.9016  0.9430  0.7152  0.7152  0.8590  0.7244  0.7244  0.6605  0.6605  0.4611
  0.4611  0.4795  0.4795  0.2347  0.4520  0.4520  0.3152  0.3152  0.3125  0.3614
  0.3614  0.3759  0.3759  0.3458  0.3731  0.3731  0.4131

  free energy =  -0.143613934214E+04  energy without entropy=  -0.143610789373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    762(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0817
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    2.2271: real time    2.2273
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2953: real time    2.3368

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2383118E-04  (-0.4994827E-04)
 number of electron     896.0000078 magnetization 
 augmentation part      199.6625941 magnetization 

  free energy =  -0.143613936597E+04  energy without entropy=  -0.143610808645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.52028-17067.70020-17196.69002  -204.29690  -389.09864     0.53515
  Hartree  2450.39178  2662.31755  2556.34959  -157.26063  -356.98745   -29.20878
  E(xc)   -3991.16300 -3991.27913 -3992.17142    -0.12739    -1.15293     0.04671
  Local    2539.85955  2105.15890  2343.26745   352.71942   755.96781    25.91677
  n-local -2671.69735 -2671.69735 -2671.69735     0.00000     0.00000     0.00000
  augment  1410.51713  1410.51713  1410.51713     0.00000     0.00000     0.00000
  Kinetic 10501.91924 10507.12553 10491.42596     6.33534    -6.26864     1.49014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.32442   -21.18904   -34.63014    -2.63016     2.46015    -1.22001
  in kB     -16.56869   -15.05181   -24.59980    -1.86836     1.74759    -0.86665
  external pressure =      -18.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.12 kB
  Total+kin.     4.269       3.160      -7.796      -0.601       1.860       0.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13936597 eV

  energy  without entropy=    -1436.10808645  energy(sigma->0) =    -1436.12893946
 
 d Force =-0.2374991E+00[-0.372E+00,-0.103E+00]  d Energy =-0.2373863E+00-0.113E-03
 d Force =-0.8074812E+01[-0.105E+02,-0.568E+01]  d Ewald  =-0.8074310E+01-0.502E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.139366  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.740679 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5189: real time    0.6008
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4631.34       4578.89

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.1828: real time   15.5127


--------------------------------------- Iteration    763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7606: real time    3.7609
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8870: real time    3.9156

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2406199E+00  (-0.4012034E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6824026 magnetization 

  free energy =  -0.143589872228E+04  energy without entropy=  -0.143587778706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0662
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6235: real time    3.6238
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7547: real time    3.7852

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6837094E-02  (-0.7484932E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6773610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1650  2.0300  1.8164  1.8164  1.4690  1.4690  1.3717  1.1931  1.0577  1.0577
  0.9318  0.9318  0.7559  0.7559  0.8024  0.6819  0.6819  0.7203  0.7203  0.4802
  0.4802  0.4962  0.4962  0.4730  0.4730  0.4406  0.4406  0.3070  0.3070  0.2935
  0.2935  0.3907  0.3907  0.3562  0.3562  0.3698  0.3698  0.3477  0.3534

  free energy =  -0.143590555937E+04  energy without entropy=  -0.143588479151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0676
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4003: real time    3.4017
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5370: real time    3.5675

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2975679E-03  (-0.4018032E-03)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6790841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.1870  2.1870  1.7864  1.7864  1.5515  1.5515  1.0725  1.0420  1.0420  0.9672
  0.8801  0.8801  0.8378  0.7007  0.7007  0.5778  0.5778  0.5409  0.5409  0.4801
  0.4801  0.3217  0.3217  0.4059  0.4059  0.2867  0.2867  0.4920  0.4851  0.3763
  0.3763  0.4304  0.3426  0.3761  0.3761

  free energy =  -0.143590585694E+04  energy without entropy=  -0.143588504425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    763(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0604: real time    0.0893
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1693: real time    2.1695
       DOS:  cpu time    0.0018: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2569: real time    2.2874

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3092440E-04  (-0.5204015E-04)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6790841 magnetization 

  free energy =  -0.143590588786E+04  energy without entropy=  -0.143588503702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0375: real time    0.0376
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.17530-17036.60883-17202.12574  -209.90722  -385.63177    -7.10910
  Hartree  2439.08838  2683.08023  2555.20775  -164.22663  -353.65209   -33.06627
  E(xc)   -3991.57771 -3991.71852 -3992.56139    -0.15720    -1.15919     0.01966
  Local    2568.68836  2054.88026  2350.31008   365.70813   748.34099    37.07311
  n-local -2672.83887 -2672.83887 -2672.83887     0.00000     0.00000     0.00000
  augment  1410.44146  1410.44146  1410.44146     0.00000     0.00000     0.00000
  Kinetic 10504.17954 10508.05425 10493.50708     6.48242    -5.58523     2.04322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.82563   -20.34149   -33.69111    -2.10050     2.31271    -1.03938
  in kB     -15.50402   -14.44975   -23.93276    -1.49210     1.64285    -0.73833
  external pressure =      -17.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.66 kB
  Total+kin.     5.205       4.069      -7.305      -0.305       1.871       0.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.90588786 eV

  energy  without entropy=    -1435.88503702  energy(sigma->0) =    -1435.89893758
 
 d Force =-0.2335954E+00[-0.368E+00,-0.991E-01]  d Energy =-0.2334781E+00-0.117E-03
 d Force =-0.9001043E+01[-0.114E+02,-0.665E+01]  d Ewald  =-0.9000466E+01-0.576E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.905888  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.507200 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5334: real time    0.7132
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4630.78       4577.06

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4031: real time   15.8110


--------------------------------------- Iteration    764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0611
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7382: real time    3.7385
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8660: real time    3.8899

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2361900E+00  (-0.4089835E-02)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6960883 magnetization 

  free energy =  -0.143566966697E+04  energy without entropy=  -0.143566294172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0676: real time    0.1117
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6347: real time    3.6350
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7956: real time    3.8405

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7803233E-02  (-0.8472711E-02)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6943791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.1907  2.1907  1.7831  1.7831  1.5354  1.5354  1.1387  1.1387  1.0342  0.9679
  0.9679  0.9406  0.7099  0.7099  0.7606  0.5948  0.5948  0.6181  0.6181  0.4782
  0.4782  0.5795  0.4171  0.4171  0.2589  0.3258  0.3258  0.4816  0.4816  0.2920
  0.3687  0.3687  0.4367  0.3262  0.3924  0.3559  0.3559

  free energy =  -0.143567747021E+04  energy without entropy=  -0.143567081381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0841
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3076: real time    3.3079
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4617: real time    3.4931

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3277487E-03  (-0.4471380E-03)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6955705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2045  2.2045  1.7009  1.7009  1.5836  1.5836  1.1448  1.1448  1.1569  0.9747
  0.9747  0.9232  0.7780  0.7780  0.6144  0.6144  0.6800  0.6383  0.6383  0.5016
  0.5016  0.4398  0.4398  0.2550  0.3203  0.3203  0.4933  0.4933  0.2896  0.4227
  0.4227  0.3923  0.3923  0.4391  0.3589  0.3589  0.3431  0.3909

  free energy =  -0.143567779796E+04  energy without entropy=  -0.143567116935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    764(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0996
    SETDIJ:  cpu time    0.0261: real time    0.0282
     EDDAV:  cpu time    2.1887: real time    2.1889
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2514: real time    2.3144

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3394797E-04  (-0.4696993E-04)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6955705 magnetization 

  free energy =  -0.143567783190E+04  energy without entropy=  -0.143567121966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.07661-17006.30966-17206.81009  -215.69145  -381.97887   -14.81539
  Hartree  2428.24497  2703.46171  2554.60375  -171.25510  -350.26348   -37.43495
  E(xc)   -3991.98954 -3992.14562 -3992.92787    -0.19656    -1.16483    -0.02228
  Local    2596.26299  2005.78543  2356.04188   379.02068   740.42979    48.92964
  n-local -2673.84797 -2673.84797 -2673.84797     0.00000     0.00000     0.00000
  augment  1410.35103  1410.35103  1410.35103     0.00000     0.00000     0.00000
  Kinetic 10506.39713 10508.73517 10495.58512     6.65673    -4.84999     2.55001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.28948   -19.60140   -32.63563    -1.46570     2.17263    -0.79298
  in kB     -14.41280   -13.92402   -23.18299    -1.04117     1.54334    -0.56330
  external pressure =      -17.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.45 kB
  Total+kin.     6.175       4.883      -6.718       0.049       1.894       0.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67783190 eV

  energy  without entropy=    -1435.67121966  energy(sigma->0) =    -1435.67562782
 
 d Force =-0.2280602E+00[-0.363E+00,-0.926E-01]  d Energy =-0.2280560E+00-0.423E-05
 d Force =-0.9714463E+01[-0.120E+02,-0.740E+01]  d Ewald  =-0.9713790E+01-0.673E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.677832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.279144 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5295: real time    0.6548
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4634.58       4578.05

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3255: real time   15.6982


--------------------------------------- Iteration    765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0758
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7959: real time    3.7963
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9228: real time    3.9634

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2309250E+00  (-0.4926538E-02)
 number of electron     896.0000435 magnetization 
 augmentation part      199.7120535 magnetization 

  free energy =  -0.143544687293E+04  energy without entropy=  -0.143545628027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6341: real time    3.6345
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7726: real time    3.8008

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8792773E-02  (-0.9448061E-02)
 number of electron     896.0000435 magnetization 
 augmentation part      199.7108800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2839  1.9673  1.6197  1.6197  1.6417  1.2918  1.2918  1.0259  1.0259  0.9753
  0.8802  0.8802  0.6671  0.6671  0.7078  0.7078  0.5478  0.5478  0.4674  0.4674
  0.6252  0.5676  0.4824  0.4824  0.2709  0.2709  0.3269  0.3269  0.3154  0.3547
  0.3547  0.3655  0.3655  0.3963  0.4153

  free energy =  -0.143545566570E+04  energy without entropy=  -0.143546484271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0745
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4126: real time    3.4130
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5583: real time    3.5817

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4023286E-03  (-0.5255033E-03)
 number of electron     896.0000435 magnetization 
 augmentation part      199.7113899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.2752  1.9630  1.6447  1.6447  1.6679  1.4684  1.1154  1.1154  1.0314  1.0314
  0.8921  0.8921  0.6488  0.6488  0.8016  0.6564  0.6564  0.5477  0.5477  0.4678
  0.4678  0.4878  0.4878  0.5263  0.5263  0.2670  0.2670  0.3551  0.3551  0.3121
  0.3311  0.3311  0.3867  0.3867  0.3940  0.4102

  free energy =  -0.143545606803E+04  energy without entropy=  -0.143546533515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    765(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0743
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2907: real time    2.2909
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3655: real time    2.3939

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.9200150E-05  (-0.6404558E-04)
 number of electron     896.0000435 magnetization 
 augmentation part      199.7113899 magnetization 

  free energy =  -0.143545607723E+04  energy without entropy=  -0.143546523001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.15015-16977.27061-17210.56606  -221.66573  -378.16188   -22.49360
  Hartree  2418.14116  2722.97813  2554.73644  -178.37030  -346.97820   -41.79764
  E(xc)   -3992.37965 -3992.54630 -3993.26112    -0.24403    -1.17092    -0.07057
  Local    2622.32188  1958.86918  2360.10039   392.67746   732.45082    60.89582
  n-local -2674.74541 -2674.74541 -2674.74541     0.00000     0.00000     0.00000
  augment  1410.28329  1410.28329  1410.28329     0.00000     0.00000     0.00000
  Kinetic 10508.51347 10509.22329 10497.66768     6.84223    -4.06308     2.97567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.64688   -18.83991   -31.41628    -0.76036     2.07674    -0.49033
  in kB     -13.24597   -13.38308   -22.31681    -0.54013     1.47523    -0.34831
  external pressure =      -16.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      2.31 kB
  Total+kin.     7.228       5.688      -5.997       0.439       1.955       0.778


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.45607723 eV

  energy  without entropy=    -1435.46523001  energy(sigma->0) =    -1435.45912816
 
 d Force =-0.2216855E+00[-0.358E+00,-0.857E-01]  d Energy =-0.2217547E+00 0.692E-04
 d Force =-0.1020997E+02[-0.125E+02,-0.794E+01]  d Ewald  =-0.1020923E+02-0.740E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.456077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.057390 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5307: real time    0.6315
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4636.41       4579.17

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5704: real time   15.8968


--------------------------------------- Iteration    766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0700
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7805: real time    3.7809
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9081: real time    3.9412

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2233715E+00  (-0.4644701E-02)
 number of electron     896.0000438 magnetization 
 augmentation part      199.7303646 magnetization 

  free energy =  -0.143523269654E+04  energy without entropy=  -0.143525732064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6398: real time    3.6401
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7823: real time    3.8064

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8640038E-02  (-0.9263075E-02)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7294337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2663  1.7925  1.7925  1.9165  1.6501  1.6501  1.0810  1.0810  1.0346  1.0346
  0.8912  0.8912  0.8074  0.8074  0.6785  0.6785  0.8639  0.5510  0.5510  0.4613
  0.4613  0.6221  0.6221  0.4928  0.4928  0.5002  0.2751  0.2751  0.3673  0.3673
  0.3043  0.3043  0.3062  0.3747  0.3747  0.3853  0.4082  0.4082

  free energy =  -0.143524133658E+04  energy without entropy=  -0.143526593710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0677
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3383: real time    3.3387
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4765: real time    3.5003

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3692615E-03  (-0.5042114E-03)
 number of electron     896.0000438 magnetization 
 augmentation part      199.7283782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.3435  1.7966  1.7966  1.8439  1.6770  1.6436  1.2230  1.2230  1.0327  1.0327
  0.9207  0.9207  0.8062  0.8062  0.6609  0.6609  0.7785  0.5623  0.5623  0.6257
  0.6257  0.4629  0.4629  0.4810  0.4810  0.5161  0.5161  0.3078  0.3078  0.2719
  0.2719  0.2928  0.3663  0.3663  0.3475  0.3475  0.4159  0.3887  0.4030

  free energy =  -0.143524170584E+04  energy without entropy=  -0.143526644205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    766(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0879
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2672: real time    2.2674
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3326: real time    2.3847

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3545803E-04  (-0.5579021E-04)
 number of electron     896.0000438 magnetization 
 augmentation part      199.7283782 magnetization 

  free energy =  -0.143524174130E+04  energy without entropy=  -0.143526644925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.33847-16949.94341-17213.22142  -227.82803  -374.20603   -30.07703
  Hartree  2408.27134  2741.78730  2556.16885  -185.61815  -343.79089   -46.48234
  E(xc)   -3992.73661 -3992.91382 -3993.55018    -0.29530    -1.17295    -0.12427
  Local    2647.35312  1914.38721  2361.78758   406.74868   724.45739    73.24650
  n-local -2675.47985 -2675.47985 -2675.47985     0.00000     0.00000     0.00000
  augment  1410.26023  1410.26023  1410.26023     0.00000     0.00000     0.00000
  Kinetic 10510.46724 10509.54562 10499.70737     7.01045    -3.21816     3.30671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.83447   -17.98819   -29.95890     0.01764     2.06936    -0.13042
  in kB     -11.95850   -12.77806   -21.28155     0.01253     1.46998    -0.09265
  external pressure =      -15.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.28 kB
  Total+kin.     8.413       6.526      -5.087       0.867       2.082       0.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24174130 eV

  energy  without entropy=    -1435.26644925  energy(sigma->0) =    -1435.24997728
 
 d Force =-0.2142828E+00[-0.351E+00,-0.775E-01]  d Energy =-0.2143359E+00 0.531E-04
 d Force =-0.1048455E+02[-0.127E+02,-0.825E+01]  d Ewald  =-0.1048372E+02-0.828E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.241741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.843054 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5448: real time    0.6741
    FEWALD:  cpu time    0.0092: real time    0.0094

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4636.55       4578.19

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4761: real time   15.8687


--------------------------------------- Iteration    767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0787
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    3.8006: real time    3.8010
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9317: real time    3.9706

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2150767E+00  (-0.4684655E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.7462552 magnetization 

  free energy =  -0.143502662912E+04  energy without entropy=  -0.143506517614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0717
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6328: real time    3.6331
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7626: real time    3.7993

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8868966E-02  (-0.9613001E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.7434393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.0841  2.0841  1.8285  1.8285  1.5442  1.5442  1.0868  1.0868  1.0042  1.0042
  0.8970  0.8970  0.6135  0.6135  0.7376  0.7376  0.7140  0.4452  0.4452  0.5383
  0.5383  0.1903  0.2037  0.5479  0.5479  0.4529  0.4529  0.3574  0.3574  0.4183
  0.4183  0.3388  0.3566  0.3566  0.4045  0.4121

  free energy =  -0.143503549809E+04  energy without entropy=  -0.143507397179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0834
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4244: real time    3.4247
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5617: real time    3.6030

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3776343E-03  (-0.5593625E-03)
 number of electron     896.0000276 magnetization 
 augmentation part      199.7443537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.0941  2.0941  1.8417  1.8417  1.5744  1.5744  1.0775  1.0775  1.0146  1.0146
  0.9615  0.9615  0.5867  0.5867  0.7019  0.7019  0.7006  0.7006  0.5154  0.5154
  0.4378  0.4378  0.5546  0.5546  0.1940  0.2155  0.4346  0.4346  0.3545  0.3545
  0.3396  0.3396  0.4011  0.4011  0.4123  0.3926  0.3926

  free energy =  -0.143503587572E+04  energy without entropy=  -0.143507420789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    767(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0789
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3880: real time    2.3883
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4608: real time    2.4946

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1834935E-04  (-0.6795366E-04)
 number of electron     896.0000276 magnetization 
 augmentation part      199.7443537 magnetization 

  free energy =  -0.143503589407E+04  energy without entropy=  -0.143507417401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.60054-16924.74644-17214.61822  -234.15527  -370.14452   -37.52420
  Hartree  2399.11399  2759.05175  2558.14793  -192.81219  -340.73766   -51.12361
  E(xc)   -3993.06807 -3993.26746 -3993.81129    -0.34757    -1.17301    -0.18342
  Local    2670.69316  1873.44172  2361.57316   420.98471   716.52248    85.56933
  n-local -2676.07376 -2676.07376 -2676.07376     0.00000     0.00000     0.00000
  augment  1410.21428  1410.21428  1410.21428     0.00000     0.00000     0.00000
  Kinetic 10512.22722 10509.77066 10501.68966     7.12532    -2.30913     3.54834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.12519   -17.24073   -28.50973     0.79499     2.15816     0.28644
  in kB     -10.74431   -12.24709   -20.25212     0.56473     1.53307     0.20347
  external pressure =      -14.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.21 kB
  Total+kin.     9.536       7.255      -4.158       1.282       2.280       1.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.03589407 eV

  energy  without entropy=    -1435.07417401  energy(sigma->0) =    -1435.04865405
 
 d Force =-0.2058546E+00[-0.343E+00,-0.683E-01]  d Energy =-0.2058472E+00-0.737E-05
 d Force =-0.1053901E+02[-0.127E+02,-0.834E+01]  d Ewald  =-0.1053814E+02-0.873E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.035894  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.637207 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5222: real time    0.6333
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4634.30       4577.62

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6512: real time   16.0184


--------------------------------------- Iteration    768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1393
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7824: real time    3.7827
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    4.0119

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2049734E+00  (-0.4164411E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7577365 magnetization 

  free energy =  -0.143483090234E+04  energy without entropy=  -0.143487907349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6557: real time    3.6561
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7990: real time    3.8221

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8479918E-02  (-0.9161644E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7530363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1042  2.1042  1.8536  1.8536  1.5913  1.5913  1.1277  1.1277  1.0785  1.0785
  1.0376  1.0376  0.8873  0.8034  0.8034  0.5529  0.5529  0.7167  0.5733  0.5733
  0.4246  0.4246  0.2034  0.5964  0.5964  0.2321  0.4408  0.4408  0.3395  0.3395
  0.3225  0.4464  0.4464  0.3604  0.3865  0.3865  0.3987  0.3987  0.4155

  free energy =  -0.143483938226E+04  energy without entropy=  -0.143488749213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3381: real time    3.3384
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4771: real time    3.4974

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3738090E-03  (-0.4901977E-03)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7553060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0482  1.8492  1.8492  1.7080  1.5297  1.2924  1.2924  1.1050  1.1050  1.0036
  1.0036  0.8294  0.7280  0.7280  0.6656  0.4482  0.4482  0.5276  0.5276  0.5813
  0.5813  0.2102  0.3948  0.3948  0.2465  0.4481  0.4481  0.4626  0.3290  0.3290
  0.3776  0.3776  0.3970  0.3970  0.3851

  free energy =  -0.143483975607E+04  energy without entropy=  -0.143488810391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    768(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0821
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    2.3394: real time    2.3396
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4177: real time    2.4495

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2576421E-04  (-0.7079978E-04)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7553060 magnetization 

  free energy =  -0.143483978183E+04  energy without entropy=  -0.143488779684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5520: real time    0.5524
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17374.91571-16902.05219-17214.62356  -240.60098  -366.01418   -44.81358
  Hartree  2390.22998  2774.60440  2561.07018  -199.84101  -337.61686   -55.93973
  E(xc)   -3993.38240 -3993.61536 -3994.05093    -0.39594    -1.17851    -0.23973
  Local    2692.64722  1836.46646  2358.86760   435.26151   708.38498    98.08174
  n-local -2676.49741 -2676.49741 -2676.49741     0.00000     0.00000     0.00000
  augment  1410.11276  1410.11276  1410.11276     0.00000     0.00000     0.00000
  Kinetic 10513.73784 10509.90763 10503.54627     7.14601    -1.31972     3.67267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.69920   -16.70520   -27.20658     1.56959     2.25572     0.76136
  in kB      -9.73134   -11.86668   -19.32642     1.11497     1.60237     0.54084
  external pressure =      -13.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.99 kB
  Total+kin.    10.468       7.797      -3.307       1.686       2.485       1.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.83978183 eV

  energy  without entropy=    -1434.88779684  energy(sigma->0) =    -1434.85578683
 
 d Force =-0.1960998E+00[-0.334E+00,-0.579E-01]  d Energy =-0.1961122E+00 0.125E-04
 d Force =-0.1037453E+02[-0.125E+02,-0.821E+01]  d Ewald  =-0.1037364E+02-0.889E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1495


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.839782  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.441094 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5204: real time    0.6500
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4637.95       4577.77

    ORTHCH:  cpu time    0.2503: real time    0.2503
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5176: real time   15.9981


--------------------------------------- Iteration    769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.1016
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7468: real time    3.7472
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8822: real time    3.9423

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1957008E+00  (-0.5288979E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7645895 magnetization 

  free energy =  -0.143464405524E+04  energy without entropy=  -0.143469717596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6091: real time    3.6095
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0621
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7405: real time    3.7820

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1004525E-01  (-0.1067348E-01)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7650559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  1.8815  1.8815  1.8927  1.8030  1.6055  1.2253  1.2253  1.3128  1.3128  1.1185
  1.1185  0.9037  0.7575  0.7575  0.4292  0.4292  0.5550  0.5550  0.6277  0.6277
  0.6694  0.2014  0.5223  0.5223  0.2495  0.2700  0.3036  0.3559  0.3559  0.3921
  0.3921  0.4506  0.4506  0.4862  0.4862  0.4064  0.3805

  free energy =  -0.143465410049E+04  energy without entropy=  -0.143470716311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.1103
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4187: real time    3.4191
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5651: real time    3.6263

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4101244E-03  (-0.5939775E-03)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7651432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  1.9425  1.8781  1.8781  1.7581  1.6340  1.2820  1.2820  1.3047  1.3047  1.1095
  1.1095  0.9645  0.7917  0.7917  0.6558  0.6558  0.4269  0.4269  0.5379  0.5379
  0.5721  0.5721  0.2060  0.5728  0.2481  0.2971  0.2971  0.4589  0.4589  0.4067
  0.4067  0.3547  0.3547  0.3715  0.3715  0.3820  0.4567  0.4567

  free energy =  -0.143465451061E+04  energy without entropy=  -0.143470757787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    769(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0779
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    2.2582: real time    2.2584
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3231: real time    2.3652

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2656659E-04  (-0.6580132E-04)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7651432 magnetization 

  free energy =  -0.143465453718E+04  energy without entropy=  -0.143470766327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17386.28248-16882.17657-17213.13806  -247.09611  -361.85310   -51.94189
  Hartree  2382.38193  2788.36285  2564.45250  -206.71468  -334.71577   -60.98143
  E(xc)   -3993.67118 -3993.93722 -3994.26020    -0.44152    -1.18306    -0.29901
  Local    2712.62113  1804.00686  2354.22022   449.45623   700.45983   110.82487
  n-local -2676.79763 -2676.79763 -2676.79763     0.00000     0.00000     0.00000
  augment  1409.99623  1409.99623  1409.99623     0.00000     0.00000     0.00000
  Kinetic 10515.05591 10509.96304 10505.30440     7.05007    -0.29001     3.69641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.32758   -16.21391   -25.85403     2.25400     2.41789     1.29895
  in kB      -8.75700   -11.51768   -18.36562     1.60115     1.71757     0.92272
  external pressure =      -12.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.75 kB
  Total+kin.    11.374       8.269      -2.393       2.019       2.736       1.551


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.65453718 eV

  energy  without entropy=    -1434.70766327  energy(sigma->0) =    -1434.67224588
 
 d Force =-0.1851055E+00[-0.324E+00,-0.461E-01]  d Energy =-0.1852447E+00 0.139E-03
 d Force =-0.9995475E+01[-0.121E+02,-0.786E+01]  d Ewald  =-0.9994593E+01-0.882E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.654537  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.255850 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5454: real time    0.6360
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4641.33       4576.22

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4762: real time   15.8808


--------------------------------------- Iteration    770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0782
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7285: real time    3.7289
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0689: real time    0.0690
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9078

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1833949E+00  (-0.5354875E-02)
 number of electron     895.9999971 magnetization 
 augmentation part      199.7765421 magnetization 

  free energy =  -0.143447111572E+04  energy without entropy=  -0.143452249104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0816
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5602: real time    3.5607
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7123: real time    3.7394

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9670975E-02  (-0.1034675E-01)
 number of electron     895.9999971 magnetization 
 augmentation part      199.7762862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.1797  1.9140  1.9140  1.5572  1.4308  1.4308  1.2598  1.2598  1.2972  1.2972
  0.9331  0.7697  0.7697  0.6410  0.5800  0.5800  0.4294  0.4294  0.5150  0.5150
  0.1999  0.5078  0.5078  0.5009  0.5009  0.4115  0.4115  0.2627  0.3068  0.3068
  0.4026  0.4026  0.3360  0.3485  0.4118

  free energy =  -0.143448078670E+04  energy without entropy=  -0.143453230425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0655
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4057: real time    3.4060
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5463: real time    3.5676

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3976344E-03  (-0.5860159E-03)
 number of electron     895.9999971 magnetization 
 augmentation part      199.7756359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.1769  1.9441  1.9441  1.5154  1.5154  1.5143  1.2216  1.2216  1.2930  1.2930
  0.9331  0.7647  0.7647  0.6711  0.6711  0.6741  0.5171  0.5171  0.4334  0.4334
  0.5121  0.5121  0.2117  0.4422  0.4422  0.4933  0.4443  0.4443  0.2646  0.3697
  0.3697  0.3237  0.3237  0.3138  0.4287  0.3821

  free energy =  -0.143448118433E+04  energy without entropy=  -0.143453246611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    770(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0668
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2945: real time    2.2948
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3580: real time    2.3883

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2564392E-04  (-0.7002049E-04)
 number of electron     895.9999971 magnetization 
 augmentation part      199.7756359 magnetization 

  free energy =  -0.143448120998E+04  energy without entropy=  -0.143453248534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0352: real time    0.0352
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17396.71812-16865.36967-17210.10266  -253.54610  -357.70138   -58.91817
  Hartree  2374.76614  2800.12769  2569.14626  -213.20671  -331.89371   -66.07646
  E(xc)   -3993.91594 -3994.21985 -3994.42551    -0.48016    -1.18880    -0.35855
  Local    2731.45371  1776.55234  2346.70267   463.25835   692.63790   123.58349
  n-local -2677.02587 -2677.02587 -2677.02587     0.00000     0.00000     0.00000
  augment  1409.90566  1409.90566  1409.90566     0.00000     0.00000     0.00000
  Kinetic 10516.16658 10509.95788 10506.95204     6.83762     0.76150     3.62625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.99931   -15.70329   -24.47888     2.86301     2.61551     1.85657
  in kB      -7.81345   -11.15496   -17.38878     2.03376     1.85795     1.31883
  external pressure =      -12.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.51 kB
  Total+kin.    12.259       8.717      -1.434       2.294       3.010       1.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.48120998 eV

  energy  without entropy=    -1434.53248534  energy(sigma->0) =    -1434.49830176
 
 d Force =-0.1730755E+00[-0.313E+00,-0.333E-01]  d Energy =-0.1733272E+00 0.252E-03
 d Force =-0.9406946E+01[-0.115E+02,-0.730E+01]  d Ewald  =-0.9406134E+01-0.812E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1531


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.481210  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.082523 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5343: real time    0.6368
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4637.25       4576.36

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4330: real time   15.8191


--------------------------------------- Iteration    771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0876
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7892: real time    3.7896
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9208: real time    3.9690

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1693534E+00  (-0.4817461E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7860024 magnetization 

  free energy =  -0.143431183091E+04  energy without entropy=  -0.143435396454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0708: real time    0.1003
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6057: real time    3.6062
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7735: real time    3.8037

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9496167E-02  (-0.1016199E-01)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7846796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1769  1.9154  1.9154  1.6286  1.6286  1.5330  1.2364  1.2364  1.3062  1.3062
  0.9457  0.9457  0.8399  0.8399  0.7311  0.7311  0.4063  0.4063  0.5261  0.5261
  0.5370  0.5370  0.4985  0.4985  0.2230  0.4759  0.4759  0.4066  0.4066  0.3888
  0.3888  0.2650  0.4303  0.2916  0.3058  0.3399  0.3399  0.3621

  free energy =  -0.143432132708E+04  energy without entropy=  -0.143436355765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0680
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4462: real time    3.4466
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5889: real time    3.6118

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4107722E-03  (-0.5798954E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.7846824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.1926  1.9004  1.9004  1.6781  1.6781  1.6233  1.3210  1.3210  1.2556  1.2556
  0.9758  0.9758  0.8605  0.8605  0.7344  0.7344  0.4139  0.4139  0.5335  0.5335
  0.5277  0.5277  0.4864  0.4864  0.2243  0.4896  0.4896  0.4066  0.4066  0.2650
  0.2915  0.2915  0.3694  0.3694  0.3295  0.3751  0.4637  0.4137  0.4401

  free energy =  -0.143432173785E+04  energy without entropy=  -0.143436406323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    771(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0744
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2245: real time    2.2249
       DOS:  cpu time    0.0021: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.2960: real time    2.3289

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3412432E-04  (-0.6543009E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.7846824 magnetization 

  free energy =  -0.143432177197E+04  energy without entropy=  -0.143436400679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2078: real time    0.2078
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17406.26320-16851.80846-17205.50093  -259.83658  -353.59747   -65.75761
  Hartree  2367.63343  2810.18772  2574.58430  -219.23824  -329.30047   -71.39535
  E(xc)   -3994.11047 -3994.46388 -3994.54683    -0.51280    -1.19536    -0.41477
  Local    2748.96382  1753.89942  2336.87660   476.42234   685.13411   136.57472
  n-local -2677.23737 -2677.23737 -2677.23737     0.00000     0.00000     0.00000
  augment  1409.83103  1409.83103  1409.83103     0.00000     0.00000     0.00000
  Kinetic 10517.08834 10509.95208 10508.52531     6.52849     1.81247     3.47516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.72590   -15.27094   -23.09937     3.36321     2.85328     2.48215
  in kB      -6.90888   -10.84784   -16.40883     2.38908     2.02685     1.76322
  external pressure =      -11.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.25 kB
  Total+kin.    13.114       9.071      -0.442       2.490       3.310       2.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.32177197 eV

  energy  without entropy=    -1434.36400679  energy(sigma->0) =    -1434.33585025
 
 d Force =-0.1592361E+00[-0.299E+00,-0.192E-01]  d Energy =-0.1594380E+00 0.202E-03
 d Force =-0.8618453E+01[-0.107E+02,-0.654E+01]  d Ewald  =-0.8617711E+01-0.742E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1244


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.321772  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.923085 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5343: real time    0.6080
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4635.42       4581.14

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.5435: real time   15.9122


--------------------------------------- Iteration    772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0708
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.7786: real time    3.7791
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9118: real time    3.9428

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1528873E+00  (-0.4687764E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7946933 magnetization 

  free energy =  -0.143416885057E+04  energy without entropy=  -0.143419521802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0720
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6229: real time    3.6233
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7573: real time    3.7931

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9641474E-02  (-0.1029535E-01)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7940159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2142  1.9855  1.9855  1.8028  1.4440  1.4440  1.2313  1.2122  1.2122  0.9122
  0.9122  0.6537  0.6537  0.7578  0.6221  0.6221  0.6362  0.5256  0.5256  0.4779
  0.4779  0.5279  0.5279  0.4653  0.4653  0.2529  0.2846  0.2846  0.4014  0.4014
  0.3281  0.3281  0.3372  0.3670  0.3670  0.4157

  free energy =  -0.143417849204E+04  energy without entropy=  -0.143420494080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0750
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3801: real time    3.3804
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5120: real time    3.5501

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4312963E-03  (-0.5579599E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7937779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.2080  1.9972  1.9972  1.7955  1.4890  1.4890  1.2586  1.2586  1.2071  0.9496
  0.9496  0.6629  0.6629  0.7155  0.7155  0.6463  0.6463  0.5292  0.5292  0.6199
  0.6199  0.4417  0.4417  0.4078  0.4078  0.2422  0.4550  0.4550  0.3990  0.3990
  0.2865  0.3181  0.3181  0.3428  0.3428  0.3694  0.3694

  free energy =  -0.143417892334E+04  energy without entropy=  -0.143420531443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    772(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0729
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2866: real time    2.2869
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3609: real time    2.3872

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4568323E-04  (-0.6575887E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7937779 magnetization 

  free energy =  -0.143417896902E+04  energy without entropy=  -0.143420533582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17414.97524-16841.59128-17199.36596  -265.83570  -349.57730   -72.47856
  Hartree  2360.94628  2818.09461  2580.84190  -224.77864  -326.89170   -76.82275
  E(xc)   -3994.27108 -3994.67122 -3994.63125    -0.54109    -1.20319    -0.47535
  Local    2765.18000  1736.65716  2324.68087   488.72692   677.92867   149.63969
  n-local -2677.40931 -2677.40931 -2677.40931     0.00000     0.00000     0.00000
  augment  1409.75579  1409.75579  1409.75579     0.00000     0.00000     0.00000
  Kinetic 10517.83089 10509.85689 10509.95746     6.18015     2.82131     3.27921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.57414   -14.93885   -21.80198     3.75164     3.07778     3.14225
  in kB      -6.09071   -10.61193   -15.48721     2.66501     2.18633     2.23212
  external pressure =      -10.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.91 kB
  Total+kin.    13.890       9.321       0.519       2.608       3.597       2.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.17896902 eV

  energy  without entropy=    -1434.20533582  energy(sigma->0) =    -1434.18775795
 
 d Force =-0.1427762E+00[-0.283E+00,-0.260E-02]  d Energy =-0.1428030E+00 0.268E-04
 d Force =-0.7640891E+01[-0.970E+01,-0.558E+01]  d Ewald  =-0.7640243E+01-0.648E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.178969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.780282 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5274: real time    0.6364
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4633.03       4580.86

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4867: real time   15.8396


--------------------------------------- Iteration    773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0761
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8100: real time    3.8105
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9429: real time    3.9784

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1333500E+00  (-0.5885213E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.8031251 magnetization 

  free energy =  -0.143404557337E+04  energy without entropy=  -0.143405145570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0810
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6100: real time    3.6104
       DOS:  cpu time    0.0020: real time    0.0112
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7580: real time    3.7951

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1050710E-01  (-0.1112205E-01)
 number of electron     895.9999889 magnetization 
 augmentation part      199.7993067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.2093  2.0180  2.0180  1.8228  1.4408  1.4408  1.2900  1.2900  1.1944  1.0422
  1.0422  0.8156  0.7569  0.7569  0.6425  0.6425  0.7007  0.7007  0.5361  0.5361
  0.4394  0.4394  0.5789  0.5117  0.4409  0.4409  0.2397  0.4451  0.4451  0.4018
  0.4018  0.3726  0.3726  0.3066  0.3066  0.3250  0.3250  0.3704  0.3704

  free energy =  -0.143405608046E+04  energy without entropy=  -0.143406202261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0627: real time    0.1161
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.3367: real time    3.3370
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4951: real time    3.5493

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4745478E-03  (-0.5640157E-03)
 number of electron     895.9999889 magnetization 
 augmentation part      199.8005637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.1261  2.1261  1.9189  1.9189  1.2465  1.2465  1.3079  1.0932  1.0932  1.1216
  0.9362  0.7226  0.7226  0.6394  0.6394  0.5520  0.5520  0.5767  0.4762  0.4762
  0.4229  0.4229  0.3353  0.3353  0.4797  0.4797  0.2599  0.2977  0.2977  0.4205
  0.4205  0.3366  0.4091  0.3851  0.3589

  free energy =  -0.143405655501E+04  energy without entropy=  -0.143406241024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    773(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0859
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3367: real time    2.3370
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4015: real time    2.4506

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4878816E-04  (-0.6225242E-04)
 number of electron     895.9999889 magnetization 
 augmentation part      199.8005637 magnetization 

  free energy =  -0.143405660380E+04  energy without entropy=  -0.143406239563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17422.92944-16834.73893-17191.77960  -271.39875  -345.67121   -79.09782
  Hartree  2354.43267  2823.73953  2587.68387  -229.50566  -324.55485   -82.30172
  E(xc)   -3994.39563 -3994.84054 -3994.67652    -0.56635    -1.21445    -0.53432
  Local    2780.31769  1724.85385  2310.36644   499.66850   670.94282   162.73855
  n-local -2677.58709 -2677.58709 -2677.58709     0.00000     0.00000     0.00000
  augment  1409.67003  1409.67003  1409.67003     0.00000     0.00000     0.00000
  Kinetic 10518.41120 10509.73252 10511.24676     5.84137     3.78950     3.02387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.71205   -14.80212   -20.70760     4.03911     3.29182     3.82856
  in kB      -5.47832   -10.51481   -14.70982     2.86921     2.33837     2.71965
  external pressure =      -10.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      8.41 kB
  Total+kin.    14.464       9.403       1.363       2.661       3.870       2.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.05660380 eV

  energy  without entropy=    -1434.06239563  energy(sigma->0) =    -1434.05853441
 
 d Force =-0.1221178E+00[-0.261E+00, 0.168E-01]  d Energy =-0.1223652E+00 0.247E-03
 d Force =-0.6485219E+01[-0.852E+01,-0.445E+01]  d Ewald  =-0.6484686E+01-0.533E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.056604  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.657916 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5389: real time    0.6631
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4634.02       4582.55

    ORTHCH:  cpu time    0.2489: real time    0.2490
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.5552: real time   15.9772


--------------------------------------- Iteration    774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0745
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.8407: real time    3.8412
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9737: real time    4.0070

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1074164E+00  (-0.5955968E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8066146 magnetization 

  free energy =  -0.143394913865E+04  energy without entropy=  -0.143393237400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0804
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5906: real time    3.5909
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7237: real time    3.7672

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9897953E-02  (-0.1049261E-01)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8045530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1866  2.1122  1.9381  1.9381  1.3741  1.2913  1.2913  1.1372  1.1372  1.0776
  1.0776  0.8060  0.8060  0.6101  0.6101  0.6654  0.6654  0.6710  0.3018  0.3018
  0.4701  0.4701  0.5125  0.5125  0.4644  0.4644  0.4302  0.4302  0.2863  0.2863
  0.4015  0.4015  0.3406  0.3406  0.3424  0.3849  0.4022

  free energy =  -0.143395903661E+04  energy without entropy=  -0.143394226048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0752
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.3523: real time    3.3527
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4855: real time    3.5253

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4324981E-03  (-0.5364848E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8059293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1092  2.1575  1.8934  1.8934  1.7380  1.2708  1.2708  1.1739  1.1739  0.9875
  0.9875  0.8756  0.8756  0.6099  0.6099  0.6496  0.6496  0.6231  0.6231  0.4475
  0.4475  0.4914  0.4914  0.2956  0.2956  0.5097  0.5097  0.2464  0.3924  0.3924
  0.2926  0.4016  0.4016  0.4315  0.3325  0.3325  0.3582  0.3921

  free energy =  -0.143395946910E+04  energy without entropy=  -0.143394285534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    774(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0774
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2921: real time    2.2923
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3578: real time    2.3982

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4116436E-04  (-0.5680230E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8059293 magnetization 

  free energy =  -0.143395951027E+04  energy without entropy=  -0.143394281503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17430.21081-16831.19664-17182.87172  -276.37817  -341.90293   -85.62506
  Hartree  2348.57564  2827.13510  2594.98011  -233.34219  -322.52196   -87.88600
  E(xc)   -3994.48142 -3994.97077 -3994.68629    -0.58697    -1.22746    -0.58995
  Local    2794.05538  1718.48209  2294.24540   508.99909   664.46635   175.90163
  n-local -2677.76473 -2677.76473 -2677.76473     0.00000     0.00000     0.00000
  augment  1409.56469  1409.56469  1409.56469     0.00000     0.00000     0.00000
  Kinetic 10518.79836 10509.55610 10512.37250     5.54106     4.66510     2.75643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.09438   -14.82564   -19.79153     4.23281     3.47909     4.55705
  in kB      -5.03955   -10.53151   -14.05908     3.00681     2.47140     3.23714
  external pressure =       -9.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.77 kB
  Total+kin.    14.867       9.349       2.104       2.657       4.116       2.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.95951027 eV

  energy  without entropy=    -1433.94281503  energy(sigma->0) =    -1433.95394519
 
 d Force =-0.9670633E-01[-0.235E+00, 0.416E-01]  d Energy =-0.9709353E-01 0.387E-03
 d Force =-0.5169392E+01[-0.719E+01,-0.315E+01]  d Ewald  =-0.5168972E+01-0.419E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.959510  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.560823 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5303: real time    0.6413
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4631.20       4585.78

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5035: real time   15.8400


--------------------------------------- Iteration    775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8151: real time    3.8156
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9437: real time    3.9751

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.7811304E-01  (-0.6935769E-02)
 number of electron     896.0000084 magnetization 
 augmentation part      199.8091810 magnetization 

  free energy =  -0.143388135607E+04  energy without entropy=  -0.143384315067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6208: real time    3.6211
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7573: real time    3.7859

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1083138E-01  (-0.1145163E-01)
 number of electron     896.0000084 magnetization 
 augmentation part      199.8105474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.2644  1.9583  1.9094  1.9094  1.4549  1.4549  1.1841  1.1841  0.9774  0.9774
  0.7900  0.7900  0.6306  0.6306  0.6607  0.6607  0.5951  0.5951  0.5224  0.5224
  0.3538  0.3538  0.5602  0.2482  0.3728  0.3728  0.4633  0.3850  0.3850  0.3093
  0.3177  0.3507  0.3507  0.3733  0.3961

  free energy =  -0.143389218745E+04  energy without entropy=  -0.143385414897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0615: real time    0.0917
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.3960: real time    3.3963
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5519: real time    3.5833

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5028635E-03  (-0.6229142E-03)
 number of electron     896.0000084 magnetization 
 augmentation part      199.8098802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.2590  1.9642  1.9237  1.9237  1.6441  1.2823  1.2823  1.1714  0.9887  0.9887
  0.8760  0.8760  0.6468  0.6468  0.6657  0.6657  0.5833  0.5833  0.5187  0.5187
  0.3381  0.3381  0.5644  0.4385  0.4385  0.4804  0.2862  0.2862  0.3229  0.3229
  0.3523  0.3523  0.3959  0.3959  0.3875  0.3875

  free energy =  -0.143389269031E+04  energy without entropy=  -0.143385466540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    775(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0851
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3593: real time    2.3595
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4420: real time    2.4726

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4136095E-04  (-0.7841641E-04)
 number of electron     896.0000084 magnetization 
 augmentation part      199.8098802 magnetization 

  free energy =  -0.143389273168E+04  energy without entropy=  -0.143385483106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17436.90795-16830.83900-17172.81915  -280.62956  -338.28973   -92.06075
  Hartree  2343.01235  2828.55081  2602.79318  -236.34756  -320.51519   -93.56016
  E(xc)   -3994.51869 -3995.04461 -3994.64313    -0.60149    -1.24026    -0.64391
  Local    2806.94891  1717.19420  2276.51139   516.61746   658.24815   189.07232
  n-local -2677.97776 -2677.97776 -2677.97776     0.00000     0.00000     0.00000
  augment  1409.48139  1409.48139  1409.48139     0.00000     0.00000     0.00000
  Kinetic 10519.00156 10509.32102 10513.30022     5.30838     5.41001     2.51111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.59167   -14.94542   -18.98535     4.34723     3.61298     5.31861
  in kB      -4.68245   -10.61660   -13.48640     3.08809     2.56651     3.77812
  external pressure =       -9.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.06 kB
  Total+kin.    15.188       9.210       2.787       2.614       4.314       3.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.89273168 eV

  energy  without entropy=    -1433.85483106  energy(sigma->0) =    -1433.88009814
 
 d Force =-0.6640199E-01[-0.203E+00, 0.704E-01]  d Energy =-0.6677859E-01 0.377E-03
 d Force =-0.3713680E+01[-0.572E+01,-0.171E+01]  d Ewald  =-0.3713365E+01-0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.892732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.494044 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5445: real time    0.6539
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4631.62       4586.34

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6737: real time   15.9919


--------------------------------------- Iteration    776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0733
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7765: real time    3.7769
       DOS:  cpu time    0.0019: real time    0.0054
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9067: real time    3.9432

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3924712E-01  (-0.5252660E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.8165795 magnetization 

  free energy =  -0.143385344320E+04  energy without entropy=  -0.143379764084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0794
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6652: real time    3.6655
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8407

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7757699E-02  (-0.8414965E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.8133554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.2842  2.0174  1.9191  1.9191  1.4054  1.4054  1.2530  1.2530  1.0694  1.0694
  0.8957  0.8957  0.7513  0.7513  0.6224  0.6224  0.5682  0.5682  0.3259  0.3259
  0.5877  0.5877  0.5934  0.5934  0.4561  0.4561  0.5356  0.3086  0.3086  0.3049
  0.3434  0.3434  0.4161  0.4161  0.3725  0.3725  0.3478  0.4003

  free energy =  -0.143386120089E+04  energy without entropy=  -0.143380548872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4297: real time    3.4301
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5598: real time    3.5940

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3076684E-03  (-0.5265234E-03)
 number of electron     896.0000115 magnetization 
 augmentation part      199.8146996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2476  2.0934  1.9351  1.9351  1.4797  1.4026  1.4026  1.2069  1.0832  1.0832
  0.9195  0.9195  0.6763  0.6763  0.7380  0.7380  0.6961  0.5526  0.5526  0.5663
  0.5663  0.5910  0.5910  0.3265  0.3265  0.4541  0.4541  0.4693  0.2952  0.3156
  0.3156  0.4081  0.4081  0.3807  0.3807  0.3252  0.3344  0.3344  0.3642

  free energy =  -0.143386150856E+04  energy without entropy=  -0.143380585663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    776(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.0844
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.3300: real time    2.3303
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4131: real time    2.4426

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1588641E-04  (-0.6495875E-04)
 number of electron     896.0000115 magnetization 
 augmentation part      199.8146996 magnetization 

  free energy =  -0.143386152445E+04  energy without entropy=  -0.143380581198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17443.10856-16833.47735-17161.83479  -284.02111  -334.84025   -98.39609
  Hartree  2337.38179  2828.26960  2611.19035  -238.55153  -318.81104   -99.20071
  E(xc)   -3994.51121 -3995.07077 -3994.54559    -0.60717    -1.25025    -0.69742
  Local    2819.27404  1720.41753  2257.23641   522.45419   652.62706   202.02958
  n-local -2678.19273 -2678.19273 -2678.19273     0.00000     0.00000     0.00000
  augment  1409.40787  1409.40787  1409.40787     0.00000     0.00000     0.00000
  Kinetic 10519.02808 10509.04201 10513.95308     5.14920     5.99736     2.34448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.35220   -15.23532   -18.41686     4.42356     3.72287     6.07984
  in kB      -4.51234   -10.82253   -13.08257     3.14231     2.64457     4.31886
  external pressure =       -9.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.19 kB
  Total+kin.    15.318       8.941       3.317       2.564       4.482       3.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.86152445 eV

  energy  without entropy=    -1433.80581198  energy(sigma->0) =    -1433.84295363
 
 d Force =-0.3065159E-01[-0.166E+00, 0.105E+00]  d Energy =-0.3120723E-01 0.556E-03
 d Force =-0.2145312E+01[-0.414E+01,-0.146E+00]  d Ewald  =-0.2145104E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1600


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.861524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.462837 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5281: real time    0.6175
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4628.53       4586.77

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6292: real time   15.9977


--------------------------------------- Iteration    777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7996: real time    3.8000
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9271: real time    3.9582

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5972814E-03  (-0.5749462E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8159263 magnetization 

  free energy =  -0.143386210584E+04  energy without entropy=  -0.143379365012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0848
    SETDIJ:  cpu time    0.0247: real time    0.0293
     EDDAV:  cpu time    3.6637: real time    3.6641
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8466

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8053837E-02  (-0.8716031E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8151596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.3308  1.9982  1.9982  1.8797  1.5232  1.3254  1.3254  1.0487  1.0487  1.1033
  1.0412  0.8586  0.6959  0.6959  0.6716  0.5840  0.5840  0.5131  0.5131  0.3615
  0.3615  0.2576  0.4637  0.4637  0.4004  0.4004  0.3050  0.3050  0.4770  0.3568
  0.3568  0.3906  0.3906  0.3669  0.3717  0.4275

  free energy =  -0.143387015968E+04  energy without entropy=  -0.143380178878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0719
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.2601: real time    3.2604
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.3908: real time    3.4272

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3561286E-03  (-0.4771393E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8161172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.2881  2.0164  2.0164  1.8658  1.6851  1.3303  1.0504  1.0504  1.2229  1.1380
  1.1380  0.7988  0.6765  0.6765  0.6685  0.6685  0.5265  0.5265  0.6258  0.3756
  0.3756  0.4811  0.4811  0.2624  0.3055  0.3055  0.3544  0.3544  0.3630  0.3630
  0.3278  0.4653  0.4653  0.4350  0.4350  0.4113  0.3570

  free energy =  -0.143387051581E+04  energy without entropy=  -0.143380215211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    777(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0733
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2513: real time    2.2516
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3283: real time    2.3530

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3454510E-04  (-0.5664791E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8161172 magnetization 

  free energy =  -0.143387055035E+04  energy without entropy=  -0.143380221244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.89348-16838.87175-17150.16030  -286.43919  -331.55435  -104.61296
  Hartree  2332.16482  2825.87261  2619.48886  -239.54972  -317.21207  -104.72277
  E(xc)   -3994.45548 -3995.04750 -3994.40108    -0.60302    -1.25521    -0.74878
  Local    2830.62906  1728.35127  2237.32055   525.94187   647.39087   214.66350
  n-local -2678.45810 -2678.45810 -2678.45810     0.00000     0.00000     0.00000
  augment  1409.34464  1409.34464  1409.34464     0.00000     0.00000     0.00000
  Kinetic 10518.88197 10508.75194 10514.35865     5.06625     6.39630     2.26574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.41806   -15.68837   -18.13826     4.41619     3.76553     6.84472
  in kB      -4.55912   -11.14436   -12.88466     3.13708     2.67488     4.86220
  external pressure =       -9.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.14 kB
  Total+kin.    15.227       8.553       3.653       2.481       4.588       3.630


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.87055035 eV

  energy  without entropy=    -1433.80221244  energy(sigma->0) =    -1433.84777105
 
 d Force = 0.9388986E-02[-0.125E+00, 0.144E+00]  d Energy = 0.9025906E-02 0.363E-03
 d Force =-0.4955677E+00[-0.249E+01, 0.150E+01]  d Ewald  =-0.4954106E+00-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1259


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.870550  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.471863 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5441: real time    0.6382
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4628.11       4592.25

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3958: real time   15.7888


--------------------------------------- Iteration    778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1041
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8126: real time    3.8129
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9415: real time    4.0064

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4410669E-01  (-0.6307291E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.8180922 magnetization 

  free energy =  -0.143391462250E+04  energy without entropy=  -0.143383907308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0736
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6401: real time    3.6404
       DOS:  cpu time    0.0019: real time    0.0087
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7719: real time    3.8164

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8003149E-02  (-0.8625477E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.8154872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2717  2.0167  1.9472  1.9472  1.4790  1.4790  1.5244  1.0585  1.0585  1.1317
  1.1317  0.8827  0.8544  0.8544  0.7227  0.7227  0.5664  0.5664  0.4995  0.4995
  0.5782  0.5077  0.5077  0.3192  0.3192  0.4165  0.4165  0.2974  0.2974  0.3234
  0.3234  0.4327  0.4327  0.3758  0.3758  0.4361  0.3555  0.3897  0.3897

  free energy =  -0.143392262565E+04  energy without entropy=  -0.143384710893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0732
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4321: real time    3.4326
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5738: real time    3.5985

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3521204E-03  (-0.4735313E-03)
 number of electron     896.0000186 magnetization 
 augmentation part      199.8153181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1842  2.1062  1.8743  1.8743  1.5004  1.2868  1.1042  1.1042  0.9004  0.9004
  1.0177  0.9628  0.9824  0.7777  0.7777  0.4791  0.4791  0.6204  0.3640  0.3640
  0.5057  0.5057  0.3018  0.3018  0.2862  0.4899  0.4899  0.4510  0.4510  0.3144
  0.3975  0.3975  0.3671  0.3671  0.3866

  free energy =  -0.143392297777E+04  energy without entropy=  -0.143384745592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    778(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0769
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2821: real time    2.2824
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3556: real time    2.3904

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3282393E-04  (-0.5867113E-04)
 number of electron     896.0000186 magnetization 
 augmentation part      199.8153181 magnetization 

  free energy =  -0.143392301060E+04  energy without entropy=  -0.143384754287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17454.32828-16846.74158-17138.05595  -287.79492  -328.42732  -110.68467
  Hartree  2326.86833  2821.98823  2627.69293  -239.55932  -315.70334  -110.05123
  E(xc)   -3994.35764 -3994.98051 -3994.21345    -0.58527    -1.25474    -0.79401
  Local    2841.53303  1740.04020  2216.97628   527.27733   642.55570   226.81142
  n-local -2678.69053 -2678.69053 -2678.69053     0.00000     0.00000     0.00000
  augment  1409.27403  1409.27403  1409.27403     0.00000     0.00000     0.00000
  Kinetic 10518.54161 10508.41151 10514.45744     5.04050     6.62025     2.30202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.79092   -16.33011   -18.19073     4.37833     3.79055     7.58354
  in kB      -4.82399   -11.60023   -12.92193     3.11018     2.69265     5.38703
  external pressure =       -9.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.90 kB
  Total+kin.    14.911       8.036       3.758       2.407       4.665       3.907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.92301060 eV

  energy  without entropy=    -1433.84754287  energy(sigma->0) =    -1433.89785469
 
 d Force = 0.5269126E-01[-0.806E-01, 0.186E+00]  d Energy = 0.5246024E-01 0.231E-03
 d Force = 0.1200456E+01[-0.800E+00, 0.320E+01]  d Ewald  = 0.1200549E+01-0.933E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.923011  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.524323 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5293: real time    0.5990
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4630.36       4593.94

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.6157: real time   15.9579


--------------------------------------- Iteration    779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0861
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7250: real time    3.7254
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8553: real time    3.9017

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9009809E-01  (-0.5473161E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8132399 magnetization 

  free energy =  -0.143401307586E+04  energy without entropy=  -0.143393566541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0604: real time    0.0834
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6328: real time    3.6332
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8126

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7326758E-02  (-0.7941824E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8128156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1737  2.1737  1.8892  1.8892  1.4858  1.4858  1.1713  1.1713  1.0708  1.0708
  0.9725  0.9725  0.9381  0.7676  0.7676  0.6379  0.6379  0.6496  0.4988  0.4988
  0.3772  0.3772  0.5118  0.5118  0.2897  0.2897  0.3173  0.3173  0.3761  0.3761
  0.4377  0.4377  0.4504  0.4504  0.3549  0.3549  0.3891

  free energy =  -0.143402040262E+04  energy without entropy=  -0.143394321230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0269
     EDDAV:  cpu time    3.4462: real time    3.4465
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5880: real time    3.6180

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3198383E-03  (-0.4422605E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8126766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1310  2.1310  1.9702  1.9702  1.5222  1.4140  1.2438  1.2438  1.0803  1.0803
  0.9718  0.9718  0.9269  0.7866  0.7866  0.6332  0.6332  0.6631  0.3550  0.3550
  0.5138  0.5138  0.4660  0.4660  0.4945  0.4945  0.4516  0.4516  0.3835  0.3835
  0.2826  0.3183  0.3183  0.3065  0.3460  0.3460  0.4067  0.4067

  free energy =  -0.143402072245E+04  energy without entropy=  -0.143394354886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    779(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0679
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2241: real time    2.2244
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2902: real time    2.3176

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1571873E-04  (-0.4989544E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8126766 magnetization 

  free energy =  -0.143402073817E+04  energy without entropy=  -0.143394350483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5543: real time    0.5545
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0643: real time    0.0664
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17459.45805-16856.78183-17125.78817  -288.02922  -325.44697  -116.57807
  Hartree  2321.95763  2816.15157  2635.86714  -238.43462  -314.49023  -115.32834
  E(xc)   -3994.21194 -3994.86615 -3993.98110    -0.55244    -1.24910    -0.83127
  Local    2851.62750  1755.71859  2196.45449   526.23658   638.28993   238.61434
  n-local -2678.92478 -2678.92478 -2678.92478     0.00000     0.00000     0.00000
  augment  1409.21069  1409.21069  1409.21069     0.00000     0.00000     0.00000
  Kinetic 10518.01596 10508.00656 10514.25237     5.06753     6.68123     2.47043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.41447   -17.11681   -18.54084     4.28783     3.78486     8.34709
  in kB      -5.26693   -12.15907   -13.17064     3.04589     2.68860     5.92942
  external pressure =      -10.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.50 kB
  Total+kin.    14.409       7.425       3.653       2.332       4.703       4.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.02073817 eV

  energy  without entropy=    -1433.94350483  energy(sigma->0) =    -1433.99499373
 
 d Force = 0.9798371E-01[-0.346E-01, 0.231E+00]  d Energy = 0.9772758E-01 0.256E-03
 d Force = 0.2902363E+01[ 0.893E+00, 0.491E+01]  d Ewald  = 0.2902431E+01-0.684E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.020738  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.622051 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5377: real time    0.6368
    FEWALD:  cpu time    0.0079: real time    0.0083

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4625.02       4597.45

    ORTHCH:  cpu time    0.2647: real time    0.2647
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4946: real time   15.8265


--------------------------------------- Iteration    780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0791
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7387: real time    3.7391
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0655
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8675: real time    3.9132

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1347626E+00  (-0.5046660E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.8096756 magnetization 

  free energy =  -0.143415548507E+04  energy without entropy=  -0.143408201758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0748
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6482: real time    3.6485
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7800: real time    3.8182

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7512452E-02  (-0.8138130E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.8083182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.1403  2.0312  2.0312  1.7553  1.7553  1.4092  1.2215  1.2215  1.0373  1.0373
  0.8404  0.8404  0.7698  0.6713  0.6713  0.5573  0.5573  0.6074  0.6074  0.2317
  0.3811  0.3811  0.4729  0.4729  0.4780  0.4780  0.3060  0.3060  0.3627  0.3627
  0.3379  0.3379  0.3623  0.4642  0.4255

  free energy =  -0.143416299753E+04  energy without entropy=  -0.143408949780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0776
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3567: real time    3.3570
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4848: real time    3.5282

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3206249E-03  (-0.4511421E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.8092151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.1910  2.0285  2.0285  1.7598  1.7598  1.4113  1.3531  1.1566  1.0332  1.0332
  0.8678  0.8678  0.7251  0.6782  0.6782  0.5778  0.5778  0.6087  0.6087  0.5115
  0.5115  0.3980  0.3980  0.2365  0.4777  0.4777  0.3750  0.3750  0.4449  0.3151
  0.3151  0.3678  0.3678  0.3375  0.3375  0.3566

  free energy =  -0.143416331815E+04  energy without entropy=  -0.143408993420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    780(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0802
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.1649: real time    2.1655
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2444: real time    2.2722

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2050860E-04  (-0.5326042E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.8092151 magnetization 

  free energy =  -0.143416333866E+04  energy without entropy=  -0.143408994397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17464.30302-16868.67223-17113.61989  -287.11595  -322.59626  -122.25704
  Hartree  2316.99917  2809.37590  2643.63384  -236.45883  -313.27724  -120.26243
  E(xc)   -3994.01334 -3994.70003 -3993.69885    -0.50797    -1.23842    -0.85712
  Local    2861.39563  1774.04984  2176.40490   523.10512   634.30180   249.66964
  n-local -2679.14987 -2679.14987 -2679.14987     0.00000     0.00000     0.00000
  augment  1409.17457  1409.17457  1409.17457     0.00000     0.00000     0.00000
  Kinetic 10517.30592 10507.52898 10513.76570     5.16242     6.61817     2.76479
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.22241   -18.02432   -19.12109     4.18478     3.80806     9.05783
  in kB      -5.84086   -12.80372   -13.58282     2.97269     2.70509     6.43431
  external pressure =      -10.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      7.96 kB
  Total+kin.    13.767       6.742       3.379       2.285       4.743       4.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.16333866 eV

  energy  without entropy=    -1434.08994397  energy(sigma->0) =    -1434.13887376
 
 d Force = 0.1433023E+00[ 0.107E-01, 0.276E+00]  d Energy = 0.1426005E+00 0.702E-03
 d Force = 0.4567318E+01[ 0.254E+01, 0.659E+01]  d Ewald  = 0.4567372E+01-0.541E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.163339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.764651 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5248: real time    0.6281
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4620.66       4599.28

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3250: real time   15.6676


--------------------------------------- Iteration    781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7084: real time    3.7088
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8390: real time    3.8739

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1790254E+00  (-0.4448251E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8065232 magnetization 

  free energy =  -0.143434234358E+04  energy without entropy=  -0.143427761087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1118
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6296: real time    3.6299
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.8367

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6947875E-02  (-0.7554689E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8028818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2247  2.0462  2.0462  1.7484  1.7484  1.4133  1.4133  1.1193  1.0511  1.0511
  0.8645  0.8645  0.8256  0.8256  0.6574  0.6574  0.7414  0.5327  0.5327  0.5982
  0.5982  0.4739  0.4739  0.3678  0.3678  0.2599  0.2691  0.2691  0.4769  0.4769
  0.3915  0.3915  0.4145  0.4145  0.3239  0.3804  0.3524  0.3587

  free energy =  -0.143434929146E+04  energy without entropy=  -0.143428460040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0624: real time    0.0955
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3638: real time    3.3641
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5219: real time    3.5578

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2817315E-03  (-0.4100938E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8036454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1807  2.0344  2.0344  1.9740  1.5535  1.5535  1.3792  1.0956  1.0956  0.8678
  0.8678  0.9194  0.9194  0.9311  0.6649  0.6649  0.6966  0.6966  0.5328  0.5328
  0.5420  0.5420  0.5861  0.3882  0.3882  0.4774  0.4774  0.3328  0.3328  0.2701
  0.2701  0.3832  0.3832  0.3098  0.3098  0.4528  0.3560  0.3690  0.3838

  free energy =  -0.143434957319E+04  energy without entropy=  -0.143428494479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    781(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0703
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1912: real time    2.1915
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2558: real time    2.2892

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2405559E-04  (-0.4715607E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8036454 magnetization 

  free energy =  -0.143434959725E+04  energy without entropy=  -0.143428493723E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5690: real time    0.5693
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17468.85631-16882.09182-17101.80047  -285.06337  -319.85389  -127.68716
  Hartree  2312.48324  2801.30886  2650.84282  -233.49837  -312.23729  -124.85068
  E(xc)   -3993.76647 -3994.49293 -3993.38131    -0.45197    -1.22341    -0.87012
  Local    2870.27354  1795.04367  2157.13877   517.75161   630.70382   259.91543
  n-local -2679.32328 -2679.32328 -2679.32328     0.00000     0.00000     0.00000
  augment  1409.14601  1409.14601  1409.14601     0.00000     0.00000     0.00000
  Kinetic 10516.38359 10506.93000 10513.00825     5.30278     6.46668     3.19668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.29116   -19.11096   -20.00070     4.04068     3.85590     9.70417
  in kB      -6.60005   -13.57563   -14.20766     2.87033     2.73907     6.89343
  external pressure =      -11.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.25 kB
  Total+kin.    12.931       5.950       2.883       2.248       4.782       4.825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.34959725 eV

  energy  without entropy=    -1434.28493723  energy(sigma->0) =    -1434.32804391
 
 d Force = 0.1868049E+00[ 0.540E-01, 0.320E+00]  d Energy = 0.1862586E+00 0.546E-03
 d Force = 0.6153479E+01[ 0.410E+01, 0.820E+01]  d Ewald  = 0.6153538E+01-0.587E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    2.1391


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0793

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.349597  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.950910 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5262: real time    0.7039
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36845.72 KBytes
  max/ min on nodes  :       4613.91       4597.17

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.3430: real time   17.8999


--------------------------------------- Iteration    782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0676
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7358: real time    3.7362
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8648: real time    3.8937

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2193183E+00  (-0.4223803E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7987205 magnetization 

  free energy =  -0.143456889145E+04  energy without entropy=  -0.143451698886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0859
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6569: real time    3.6572
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8372

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7487028E-02  (-0.8090092E-02)
 number of electron     895.9999611 magnetization 
 augmentation part      199.7959300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.1254  2.1254  2.0125  1.5959  1.4098  1.4098  1.2396  1.1559  1.1559  1.0536
  1.0536  0.8557  0.8557  0.6913  0.5800  0.5800  0.5090  0.5090  0.4911  0.4911
  0.5142  0.5142  0.2288  0.3950  0.3950  0.4398  0.4398  0.3631  0.3631  0.3049
  0.3049  0.3417  0.3417  0.3448  0.4189  0.4189

  free energy =  -0.143457637848E+04  energy without entropy=  -0.143452468140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0723
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4189: real time    3.4193
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5485: real time    3.5858

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3254829E-03  (-0.4303557E-03)
 number of electron     895.9999611 magnetization 
 augmentation part      199.7970493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.1360  2.1360  2.0223  1.6771  1.4050  1.4050  1.2287  1.1586  1.1586  1.0721
  1.0721  0.8847  0.8847  0.6689  0.5934  0.5934  0.5381  0.5381  0.4546  0.4546
  0.5182  0.5182  0.4224  0.4224  0.5051  0.2475  0.3107  0.3107  0.4416  0.4416
  0.2911  0.3322  0.3322  0.3409  0.4068  0.4068  0.4312

  free energy =  -0.143457670396E+04  energy without entropy=  -0.143452503415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    782(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0925
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1601: real time    2.1604
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.2416: real time    2.2814

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2772477E-04  (-0.4262752E-04)
 number of electron     895.9999611 magnetization 
 augmentation part      199.7970493 magnetization 

  free energy =  -0.143457673169E+04  energy without entropy=  -0.143452506179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5651: real time    0.5654
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17473.08188-16896.73148-17090.55491  -281.91384  -317.19596  -132.83731
  Hartree  2307.89498  2792.27342  2657.34475  -229.50659  -311.15961  -129.04875
  E(xc)   -3993.47197 -3994.24143 -3993.02600    -0.38739    -1.20791    -0.86794
  Local    2878.71109  1818.04335  2139.01210   510.16517   627.23630   269.28916
  n-local -2679.41377 -2679.41377 -2679.41377     0.00000     0.00000     0.00000
  augment  1409.13602  1409.13602  1409.13602     0.00000     0.00000     0.00000
  Kinetic 10515.29250 10506.21274 10512.02942     5.49807     6.27670     3.75453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.56451   -20.35264   -21.10387     3.85542     3.94952    10.28969
  in kB      -7.50459   -14.45767   -14.99130     2.73873     2.80557     7.30936
  external pressure =      -12.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.41 kB
  Total+kin.    11.942       5.068       2.213       2.220       4.835       5.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.57673169 eV

  energy  without entropy=    -1434.52506179  energy(sigma->0) =    -1434.55950839
 
 d Force = 0.2275026E+00[ 0.945E-01, 0.361E+00]  d Energy = 0.2271344E+00 0.368E-03
 d Force = 0.7619689E+01[ 0.554E+01, 0.970E+01]  d Ewald  = 0.7619750E+01-0.613E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.576732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.178044 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5235: real time    0.5947
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36846.28 KBytes
  max/ min on nodes  :       4611.23       4596.89

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3927: real time   15.7173


--------------------------------------- Iteration    783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0884
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7605: real time    3.7609
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9401

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2559674E+00  (-0.5065578E-02)
 number of electron     895.9999494 magnetization 
 augmentation part      199.7909711 magnetization 

  free energy =  -0.143483267137E+04  energy without entropy=  -0.143479714921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0949
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6425: real time    3.6430
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.8331

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8118631E-02  (-0.8712660E-02)
 number of electron     895.9999494 magnetization 
 augmentation part      199.7885319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.1232  2.1232  1.9891  1.6754  1.5046  1.4212  1.4212  1.2435  1.1452  1.1452
  1.0109  0.9036  0.9036  0.7072  0.7072  0.6005  0.6005  0.5875  0.5875  0.4834
  0.4834  0.5499  0.5499  0.3998  0.3998  0.3941  0.3941  0.2640  0.2765  0.3109
  0.3109  0.3497  0.3497  0.4431  0.4431  0.4378  0.4378  0.3773  0.3454

  free energy =  -0.143484079000E+04  energy without entropy=  -0.143480510908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5043: real time    3.5046
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6406: real time    3.6692

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3571663E-03  (-0.4738455E-03)
 number of electron     895.9999494 magnetization 
 augmentation part      199.7881844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1212  2.1212  1.8064  1.6609  1.4359  1.4359  1.1984  1.1984  1.0141  1.0141
  0.8906  0.7692  0.7692  0.7239  0.7239  0.6941  0.5450  0.5450  0.4846  0.4846
  0.2050  0.5067  0.5067  0.5205  0.4282  0.4282  0.3415  0.3415  0.2911  0.2911
  0.3549  0.3549  0.3459  0.3686  0.3686

  free energy =  -0.143484114716E+04  energy without entropy=  -0.143480556423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    783(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1186
    SETDIJ:  cpu time    0.0256: real time    0.0264
     EDDAV:  cpu time    2.2254: real time    2.2257
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3347: real time    2.3730

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3296605E-04  (-0.5009520E-04)
 number of electron     895.9999494 magnetization 
 augmentation part      199.7881844 magnetization 

  free energy =  -0.143484118013E+04  energy without entropy=  -0.143480543717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5542: real time    0.5556
    STRESS:  cpu time    0.2020: real time    0.2021
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17476.91487-16912.30239-17080.07947  -277.73803  -314.59908  -137.68174
  Hartree  2303.57742  2782.48455  2663.37143  -224.89631  -310.15304  -132.76719
  E(xc)   -3993.13111 -3993.94866 -3992.64020    -0.31577    -1.19474    -0.84944
  Local    2886.38822  1842.61225  2121.98005   500.88241   623.96696   277.64663
  n-local -2679.40376 -2679.40376 -2679.40376     0.00000     0.00000     0.00000
  augment  1409.15219  1409.15219  1409.15219     0.00000     0.00000     0.00000
  Kinetic 10514.03566 10505.34236 10510.84763     5.73883     6.08046     4.43834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.92773   -21.69493   -22.40360     3.67113     4.10057    10.78660
  in kB      -8.47296   -15.41117   -15.91458     2.60781     2.91287     7.66235
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.47 kB
  Total+kin.    10.885       4.135       1.385       2.228       4.913       5.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84118013 eV

  energy  without entropy=    -1434.80543717  energy(sigma->0) =    -1434.82926581
 
 d Force = 0.2647866E+00[ 0.132E+00, 0.398E+00]  d Energy = 0.2644484E+00 0.338E-03
 d Force = 0.8928502E+01[ 0.681E+01, 0.110E+02]  d Ewald  = 0.8928563E+01-0.618E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1401


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.841180  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.442493 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5386: real time    0.6672
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36843.19 KBytes
  max/ min on nodes  :       4613.62       4594.50

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5993: real time   16.0753


--------------------------------------- Iteration    784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0773
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7793: real time    3.7796
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    3.9091: real time    3.9483

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2881304E+00  (-0.5939854E-02)
 number of electron     895.9999459 magnetization 
 augmentation part      199.7799397 magnetization 

  free energy =  -0.143512927754E+04  energy without entropy=  -0.143511094136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0766
    SETDIJ:  cpu time    0.0253: real time    0.0277
     EDDAV:  cpu time    3.6502: real time    3.6506
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8238

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8784652E-02  (-0.9422467E-02)
 number of electron     895.9999459 magnetization 
 augmentation part      199.7767753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.1148  2.1148  1.7789  1.7789  1.3787  1.3787  1.2417  1.1826  1.1826  1.0055
  1.0055  0.8475  0.8475  0.7454  0.6841  0.6841  0.5634  0.5634  0.1907  0.5254
  0.5254  0.5393  0.5393  0.4240  0.4240  0.4870  0.4870  0.2669  0.3235  0.3235
  0.2939  0.3973  0.3973  0.3497  0.3497  0.4114  0.4114

  free energy =  -0.143513806219E+04  energy without entropy=  -0.143511962081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4199: real time    3.4202
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5512: real time    3.5889

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3984287E-03  (-0.5126634E-03)
 number of electron     895.9999459 magnetization 
 augmentation part      199.7767450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1444  2.1444  1.7918  1.7918  1.4044  1.4044  1.1535  1.1535  1.1597  1.1597
  1.0245  0.8552  0.8552  0.7448  0.7247  0.7247  0.5666  0.5666  0.1669  0.5543
  0.5543  0.5302  0.5302  0.4328  0.4328  0.4713  0.4713  0.4152  0.4152  0.4222
  0.4222  0.3732  0.3732  0.2999  0.2999  0.2981  0.3493  0.3493

  free energy =  -0.143513846062E+04  energy without entropy=  -0.143512035100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    784(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0742
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2741: real time    2.2744
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3374: real time    2.3757

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3766062E-04  (-0.5745623E-04)
 number of electron     895.9999459 magnetization 
 augmentation part      199.7767450 magnetization 

  free energy =  -0.143513849828E+04  energy without entropy=  -0.143512027737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17480.26088-16928.54376-17070.53721  -272.63528  -312.03947  -142.20294
  Hartree  2299.76688  2771.74284  2668.56257  -219.43446  -309.12690  -136.13696
  E(xc)   -3992.75750 -3993.62720 -3992.23493    -0.24291    -1.18719    -0.81197
  Local    2892.91457  1868.66639  2106.56230   489.70359   620.71942   285.12337
  n-local -2679.28210 -2679.28210 -2679.28210     0.00000     0.00000     0.00000
  augment  1409.18032  1409.18032  1409.18032     0.00000     0.00000     0.00000
  Kinetic 10512.62513 10504.26977 10509.47860     6.03634     5.89901     5.23091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.44506   -23.22522   -23.90192     3.42728     4.26487    11.20241
  in kB      -9.55081   -16.49822   -16.97893     2.43460     3.02959     7.95773
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.40 kB
  Total+kin.     9.717       3.090       0.394       2.224       4.984       5.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.13849828 eV

  energy  without entropy=    -1435.12027737  energy(sigma->0) =    -1435.13242464
 
 d Force = 0.2976634E+00[ 0.164E+00, 0.432E+00]  d Energy = 0.2973182E+00 0.345E-03
 d Force = 0.1004499E+02[ 0.788E+01, 0.122E+02]  d Ewald  = 0.1004506E+02-0.658E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.138498  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.739811 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5445: real time    0.6691
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36838.69 KBytes
  max/ min on nodes  :       4612.08       4591.83

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5646: real time   15.9320


--------------------------------------- Iteration    785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0804
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7781: real time    3.7795
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9080: real time    3.9490

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3162062E+00  (-0.5111116E-02)
 number of electron     895.9999495 magnetization 
 augmentation part      199.7670475 magnetization 

  free energy =  -0.143545466677E+04  energy without entropy=  -0.143545374082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0760
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6357: real time    3.6360
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.8064

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8330452E-02  (-0.8947349E-02)
 number of electron     895.9999495 magnetization 
 augmentation part      199.7634023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.1696  1.8824  1.8824  1.4649  1.4649  1.3919  1.2168  1.2168  0.9302  0.9302
  0.9218  0.9218  0.8919  0.7671  0.7671  0.1797  0.5206  0.5206  0.5584  0.5584
  0.4429  0.4429  0.2827  0.3240  0.3240  0.4805  0.4805  0.3201  0.4114  0.4114
  0.3995  0.3995  0.3712  0.4123  0.4123

  free energy =  -0.143546299722E+04  energy without entropy=  -0.143546217736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0788
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4870: real time    3.4873
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0070: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6159: real time    3.6593

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3866799E-03  (-0.5103995E-03)
 number of electron     895.9999495 magnetization 
 augmentation part      199.7636432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.1514  1.9097  1.9097  1.5687  1.5687  1.4066  1.1983  1.1983  0.9753  0.9753
  0.9661  0.9661  0.8058  0.8058  0.8266  0.5208  0.5208  0.5620  0.5620  0.1891
  0.4537  0.4537  0.4865  0.4865  0.2815  0.3323  0.3323  0.4089  0.4089  0.3735
  0.3735  0.4340  0.4340  0.3241  0.3745  0.3745

  free energy =  -0.143546338390E+04  energy without entropy=  -0.143546251560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    785(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0746
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2337: real time    2.2340
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2974: real time    2.3365

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1919062E-04  (-0.5991234E-04)
 number of electron     895.9999495 magnetization 
 augmentation part      199.7636432 magnetization 

  free energy =  -0.143546340309E+04  energy without entropy=  -0.143546261569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2024: real time    0.2025
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17483.00438-16945.22656-17062.05134  -266.72708  -309.49464  -146.39335
  Hartree  2296.13428  2760.89485  2672.89018  -213.46828  -308.11853  -138.86413
  E(xc)   -3992.35851 -3993.27491 -3991.80898    -0.17179    -1.18428    -0.75314
  Local    2898.54807  1895.18431  2092.94466   477.16766   617.54480   291.39591
  n-local -2679.02747 -2679.02747 -2679.02747     0.00000     0.00000     0.00000
  augment  1409.22637  1409.22637  1409.22637     0.00000     0.00000     0.00000
  Kinetic 10511.11035 10502.99695 10507.96991     6.36370     5.73260     6.08600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.00277   -24.85794   -25.48815     3.16420     4.47995    11.47128
  in kB     -10.65734   -17.65804   -18.10571     2.24772     3.18237     8.14872
  external pressure =      -15.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.28 kB
  Total+kin.     8.521       1.991      -0.684       2.232       5.077       5.916


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46340309 eV

  energy  without entropy=    -1435.46261569  energy(sigma->0) =    -1435.46314062
 
 d Force = 0.3254522E+00[ 0.191E+00, 0.460E+00]  d Energy = 0.3249048E+00 0.547E-03
 d Force = 0.1094009E+02[ 0.873E+01, 0.132E+02]  d Ewald  = 0.1094015E+02-0.604E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1355


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.463403  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.064716 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.6419
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36828.00 KBytes
  max/ min on nodes  :       4613.62       4593.94

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5377: real time   15.9564


--------------------------------------- Iteration    786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0922
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7408: real time    3.7411
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8670: real time    3.9252

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3378629E+00  (-0.5565836E-02)
 number of electron     895.9999624 magnetization 
 augmentation part      199.7536602 magnetization 

  free energy =  -0.143580124683E+04  energy without entropy=  -0.143581655059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0800
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.6306: real time    3.6309
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7690: real time    3.8041

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9120639E-02  (-0.9794242E-02)
 number of electron     895.9999624 magnetization 
 augmentation part      199.7495036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1280  2.1280  1.7708  1.7708  1.3989  1.3989  1.2658  1.2658  1.1396  1.1396
  0.9815  0.9815  0.8204  0.8204  0.7267  0.7267  0.6101  0.6101  0.5142  0.5142
  0.1902  0.4623  0.4623  0.2887  0.3809  0.3809  0.3133  0.3389  0.3389  0.4129
  0.4129  0.4710  0.4710  0.4007  0.4007  0.4304  0.4304  0.3676

  free energy =  -0.143581036747E+04  energy without entropy=  -0.143582572801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0828
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4981: real time    3.4984
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6447: real time    3.6752

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3807408E-03  (-0.5552640E-03)
 number of electron     895.9999624 magnetization 
 augmentation part      199.7506137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1348  2.1348  1.7721  1.7721  1.4037  1.4037  1.2772  1.2772  1.1855  1.1855
  0.9871  0.9871  0.8231  0.8231  0.7431  0.7431  0.6124  0.6124  0.5171  0.5171
  0.1795  0.5226  0.4432  0.4432  0.3998  0.3998  0.3296  0.3296  0.2889  0.2997
  0.4158  0.4158  0.3748  0.3748  0.4189  0.4189  0.4391  0.4391  0.3656

  free energy =  -0.143581074821E+04  energy without entropy=  -0.143582592253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    786(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0924
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2298: real time    2.2301
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3132: real time    2.3501

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2968188E-04  (-0.5662458E-04)
 number of electron     895.9999624 magnetization 
 augmentation part      199.7506137 magnetization 

  free energy =  -0.143581077789E+04  energy without entropy=  -0.143582592216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0410: real time    0.0410
    FORNL :  cpu time    0.5538: real time    0.5540
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17485.01124-16962.15400-17054.70405  -260.15297  -306.94625  -150.25632
  Hartree  2293.14781  2749.45747  2676.61037  -207.15434  -306.89025  -141.15177
  E(xc)   -3991.93483 -3992.89409 -3991.36556    -0.10234    -1.18357    -0.67480
  Local    2902.68017  1922.44820  2080.90304   463.58430   614.14835   296.69304
  n-local -2678.62137 -2678.62137 -2678.62137     0.00000     0.00000     0.00000
  augment  1409.29583  1409.29583  1409.29583     0.00000     0.00000     0.00000
  Kinetic 10509.53694 10501.52877 10506.34969     6.68270     5.56119     6.99707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.53818   -26.57067   -27.16353     2.85734     4.68947    11.60723
  in kB     -11.74803   -18.87469   -19.29584     2.02974     3.33120     8.24529
  external pressure =      -16.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      2.12 kB
  Total+kin.     7.347       0.853      -1.852       2.227       5.155       6.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.81077789 eV

  energy  without entropy=    -1435.82592216  energy(sigma->0) =    -1435.81582598
 
 d Force = 0.3478844E+00[ 0.213E+00, 0.483E+00]  d Energy = 0.3473748E+00 0.510E-03
 d Force = 0.1158695E+02[ 0.932E+01, 0.139E+02]  d Ewald  = 0.1158697E+02-0.277E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.810778  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.412090 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5392: real time    0.6499
    FEWALD:  cpu time    0.0095: real time    0.0096

 real space projection operators:
  total allocation   :      36833.20 KBytes
  max/ min on nodes  :       4615.03       4593.66

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5773: real time   15.9481


--------------------------------------- Iteration    787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0718
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7172: real time    3.7183
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8468: real time    3.8796

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3551620E+00  (-0.5441031E-02)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7404988 magnetization 

  free energy =  -0.143616591024E+04  energy without entropy=  -0.143619415478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0584: real time    0.0875
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6532: real time    3.6551
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8369

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8550938E-02  (-0.9223558E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7324633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.2379  1.9533  1.9533  1.6418  1.2408  1.2408  1.2584  1.1866  1.0708  1.0708
  1.0173  0.8592  0.8592  0.5458  0.5458  0.6293  0.6293  0.6262  0.6262  0.1848
  0.5732  0.4396  0.4396  0.4133  0.4133  0.4196  0.4196  0.3737  0.3737  0.3015
  0.3015  0.3006  0.3924  0.3924  0.4144  0.3487

  free energy =  -0.143617446118E+04  energy without entropy=  -0.143620252778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0905
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4755: real time    3.4758
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6067: real time    3.6631

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3642759E-03  (-0.5429140E-03)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7349845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.2643  2.0236  2.0236  1.6346  1.4980  1.2571  1.2571  1.0916  1.0916  1.1245
  0.8493  0.8493  0.8325  0.7112  0.7112  0.6055  0.6055  0.5250  0.5250  0.6021
  0.1949  0.4457  0.4457  0.4294  0.4294  0.4095  0.4095  0.2952  0.3033  0.3033
  0.4289  0.4289  0.3449  0.3605  0.3605  0.4060  0.4060

  free energy =  -0.143617482546E+04  energy without entropy=  -0.143620322480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    787(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0805
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2200: real time    2.2202
       DOS:  cpu time    0.0020: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.2830: real time    2.3264

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3006311E-04  (-0.6118322E-04)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7349845 magnetization 

  free energy =  -0.143617485552E+04  energy without entropy=  -0.143620307207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17486.13460-16979.16221-17048.53672  -253.06436  -304.37916  -153.80764
  Hartree  2290.86543  2738.03646  2679.27631  -200.50714  -305.71517  -142.94096
  E(xc)   -3991.50013 -3992.49645 -3990.91773    -0.04232    -1.18497    -0.56989
  Local    2905.13855  1949.72963  2071.01709   449.13422   610.80918   301.05835
  n-local -2678.06380 -2678.06380 -2678.06380     0.00000     0.00000     0.00000
  augment  1409.36826  1409.36826  1409.36826     0.00000     0.00000     0.00000
  Kinetic 10507.87603 10499.82940 10504.63801     6.97893     5.36975     7.90010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.08173   -28.39018   -28.85004     2.49933     4.89963    11.63996
  in kB     -12.84450   -20.16720   -20.49386     1.77542     3.48049     8.26854
  external pressure =      -17.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.92 kB
  Total+kin.     6.179      -0.349      -3.056       2.197       5.224       6.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.17485552 eV

  energy  without entropy=    -1436.20307207  energy(sigma->0) =    -1436.18426104
 
 d Force = 0.3645412E+00[ 0.229E+00, 0.500E+00]  d Energy = 0.3640776E+00 0.464E-03
 d Force = 0.1196452E+02[ 0.964E+01, 0.143E+02]  d Ewald  = 0.1196450E+02 0.183E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.174856  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.776168 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5334: real time    0.6397
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36837.70 KBytes
  max/ min on nodes  :       4617.84       4590.98

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5075: real time   15.8807


--------------------------------------- Iteration    788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0786
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.7541: real time    3.7544
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8836: real time    3.9232

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3663423E+00  (-0.5117441E-02)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7214889 magnetization 

  free energy =  -0.143654116775E+04  energy without entropy=  -0.143657893530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0721
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6542: real time    3.6545
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.8276

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8046251E-02  (-0.8696662E-02)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7155581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.2963  2.0856  2.0856  1.7254  1.3623  1.3623  1.2398  1.2398  1.1710  0.9393
  0.9393  0.9241  0.9241  0.8241  0.8241  0.6222  0.6222  0.5388  0.5388  0.4757
  0.4757  0.2053  0.5293  0.5293  0.2739  0.2739  0.4052  0.4052  0.4148  0.4148
  0.3186  0.3504  0.3504  0.4615  0.3495  0.3980  0.3980  0.4078  0.4078

  free energy =  -0.143654921400E+04  energy without entropy=  -0.143658715929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0759
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4721: real time    3.4744
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6142: real time    3.6428

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3545455E-03  (-0.4595645E-03)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7167216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.1893  2.0196  2.0196  1.4951  1.4951  1.3780  1.3780  0.9869  0.9869  0.9040
  0.9040  0.7641  0.7641  0.6392  0.6392  0.5884  0.5884  0.5276  0.5276  0.3956
  0.3956  0.2270  0.2270  0.4041  0.4041  0.3279  0.3279  0.4300  0.4300  0.4578
  0.3981  0.3981  0.3816  0.3816  0.4147

  free energy =  -0.143654956854E+04  energy without entropy=  -0.143658737771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    788(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1661: real time    2.1664
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2387: real time    2.2618

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3146876E-04  (-0.4666438E-04)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7167216 magnetization 

  free energy =  -0.143654960001E+04  energy without entropy=  -0.143658747438E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5691: real time    0.5703
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17486.22505-16996.11407-17043.55293  -245.62045  -301.78556  -157.07752
  Hartree  2289.37557  2726.38955  2680.93765  -193.69931  -304.54633  -144.40245
  E(xc)   -3991.06285 -3992.08975 -3990.46852     0.01041    -1.18692    -0.44400
  Local    2905.62226  1977.04269  2063.14570   434.15752   607.44916   304.68980
  n-local -2677.33880 -2677.33880 -2677.33880     0.00000     0.00000     0.00000
  augment  1409.44518  1409.44518  1409.44518     0.00000     0.00000     0.00000
  Kinetic 10506.17246 10497.95345 10502.86415     7.19623     5.13208     8.78170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.64272   -30.34323   -30.59906     2.04439     5.06243    11.54753
  in kB     -13.95336   -21.55456   -21.73629     1.45225     3.59614     8.20288
  external pressure =      -19.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.32 kB
  Total+kin.     5.013      -1.638      -4.331       2.100       5.253       6.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.54960001 eV

  energy  without entropy=    -1436.58747438  energy(sigma->0) =    -1436.56222480
 
 d Force = 0.3751514E+00[ 0.240E+00, 0.511E+00]  d Energy = 0.3747445E+00 0.407E-03
 d Force = 0.1205884E+02[ 0.968E+01, 0.144E+02]  d Ewald  = 0.1205876E+02 0.729E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.549600  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.150913 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5260: real time    0.6185
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4621.08       4591.41

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4838: real time   15.8007


--------------------------------------- Iteration    789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7786: real time    3.7790
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9071: real time    3.9355

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3705054E+00  (-0.5573274E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7036319 magnetization 

  free energy =  -0.143692007392E+04  energy without entropy=  -0.143696348662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0854
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.6532: real time    3.6535
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7850: real time    3.8327

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8457685E-02  (-0.9124432E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6997056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1834  2.0680  2.0680  1.5788  1.5788  1.4229  1.4229  1.0844  1.0844  0.8536
  0.8536  0.7338  0.7338  0.8008  0.8008  0.5053  0.5053  0.5625  0.5625  0.2284
  0.2284  0.5398  0.5398  0.4569  0.4569  0.3993  0.3993  0.3086  0.3086  0.4565
  0.4565  0.4184  0.4184  0.3799  0.3799  0.4245  0.3815

  free energy =  -0.143692853161E+04  energy without entropy=  -0.143697208138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0682
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4818: real time    3.4821
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6123: real time    3.6455

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3669463E-03  (-0.5124252E-03)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7003331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.1833  2.0946  2.0946  1.5577  1.5577  1.4656  1.4656  1.0747  1.0747  0.8638
  0.8638  0.7871  0.7871  0.8238  0.8238  0.5355  0.5355  0.6107  0.6107  0.1950
  0.5188  0.5188  0.2394  0.4075  0.4075  0.4201  0.4201  0.3154  0.3154  0.4411
  0.4411  0.4641  0.3812  0.3812  0.4218  0.3925  0.3925  0.3901

  free energy =  -0.143692889855E+04  energy without entropy=  -0.143697225437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    789(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0804
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2899: real time    2.2910
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3620: real time    2.4002

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3659092E-04  (-0.5647921E-04)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7003331 magnetization 

  free energy =  -0.143692893514E+04  energy without entropy=  -0.143697228399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.2018: real time    0.2019
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17485.13619-17012.89787-17039.71985  -237.98244  -299.16382  -160.11161
  Hartree  2288.62670  2714.99452  2682.09220  -186.90875  -303.26974  -145.41636
  E(xc)   -3990.62083 -3991.67178 -3990.02042     0.05551    -1.18689    -0.29736
  Local    2904.20540  2003.98112  2056.91898   419.09797   603.94933   307.51884
  n-local -2676.46746 -2676.46746 -2676.46746     0.00000     0.00000     0.00000
  augment  1409.54946  1409.54946  1409.54946     0.00000     0.00000     0.00000
  Kinetic 10504.42272 10495.94218 10501.11520     7.30781     4.82862     9.58183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.05168   -32.20132   -32.16337     1.57010     5.15751    11.27532
  in kB     -14.95423   -22.87447   -22.84751     1.11534     3.66368     8.00952
  external pressure =      -20.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.46 kB
  Total+kin.     3.976      -2.857      -5.502       1.984       5.228       6.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92893514 eV

  energy  without entropy=    -1436.97228399  energy(sigma->0) =    -1436.94338476
 
 d Force = 0.3798304E+00[ 0.244E+00, 0.516E+00]  d Energy = 0.3793351E+00 0.495E-03
 d Force = 0.1186236E+02[ 0.942E+01, 0.143E+02]  d Ewald  = 0.1186221E+02 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.928935  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.530248 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5213: real time    0.5887
    FEWALD:  cpu time    0.0080: real time    0.0092

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4622.34       4591.97

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6273: real time   15.9525


--------------------------------------- Iteration    790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0706
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.8414: real time    3.8418
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9716: real time    4.0028

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3675967E+00  (-0.6165324E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.6890420 magnetization 

  free energy =  -0.143729649530E+04  energy without entropy=  -0.143734103792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0721
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6604: real time    3.6607
       DOS:  cpu time    0.0019: real time    0.8375
    CHARGE:  cpu time    0.0587: real time    0.0604
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    4.6782

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9715368E-02  (-0.1037890E-01)
 number of electron     895.9999914 magnetization 
 augmentation part      199.6800080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.0726  2.0726  2.1554  1.6860  1.5742  1.5742  1.2025  0.9340  0.9340  0.8798
  0.7707  0.7707  0.6951  0.6951  0.1865  0.6412  0.5247  0.5247  0.5819  0.2409
  0.2593  0.4275  0.4275  0.4069  0.4069  0.4874  0.4874  0.5020  0.4254  0.4254
  0.3311  0.3818  0.3818  0.4030  0.3829

  free energy =  -0.143730621067E+04  energy without entropy=  -0.143735070985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1009
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4110: real time    3.4113
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    3.5917

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4432856E-03  (-0.5654170E-03)
 number of electron     895.9999913 magnetization 
 augmentation part      199.6819872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.1497  2.0672  2.0672  1.8239  1.6195  1.6195  1.0739  0.9711  0.9711  0.8773
  0.7550  0.7550  0.7816  0.7816  0.7496  0.1581  0.5215  0.5215  0.4927  0.4927
  0.4327  0.4327  0.5459  0.2597  0.2597  0.4477  0.4477  0.3977  0.3977  0.3213
  0.3690  0.3690  0.4988  0.4298  0.3900  0.3900

  free energy =  -0.143730665395E+04  energy without entropy=  -0.143735122949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    790(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0712
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2456: real time    2.2458
       DOS:  cpu time    0.0019: real time    1.4105
    --------------------------------------------
      LOOP:  cpu time    2.3083: real time    3.7526

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3822246E-04  (-0.6138739E-04)
 number of electron     895.9999913 magnetization 
 augmentation part      199.6819872 magnetization 

  free energy =  -0.143730669217E+04  energy without entropy=  -0.143735128665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5543: real time    0.5545
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17482.73394-17029.42005-17036.97162  -230.30892  -296.52077  -162.96950
  Hartree  2289.16813  2703.68297  2682.45946  -180.37130  -302.06852  -146.15635
  E(xc)   -3990.18885 -3991.25599 -3989.58293     0.08837    -1.18139    -0.12972
  Local    2900.13267  2030.52013  2052.50283   404.34089   600.54334   309.85062
  n-local -2675.49847 -2675.49847 -2675.49847     0.00000     0.00000     0.00000
  augment  1409.65288  1409.65288  1409.65288     0.00000     0.00000     0.00000
  Kinetic 10502.65236 10493.82593 10499.37988     7.30300     4.45424    10.27568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.44670   -34.12407   -33.68944     1.05204     5.22691    10.87074
  in kB     -15.94519   -24.24031   -23.93157     0.74732     3.71298     7.72212
  external pressure =      -21.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.61 kB
  Total+kin.     2.973      -4.126      -6.671       1.824       5.184       6.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.30669217 eV

  energy  without entropy=    -1437.35128665  energy(sigma->0) =    -1437.32155700
 
 d Force = 0.3782571E+00[ 0.242E+00, 0.515E+00]  d Energy = 0.3777570E+00 0.500E-03
 d Force = 0.1137162E+02[ 0.887E+01, 0.139E+02]  d Ewald  = 0.1137141E+02 0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.306692  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.908005 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5427: real time    0.7239
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4623.33       4591.55

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5628: real time   19.0204


--------------------------------------- Iteration    791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0722
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8374: real time    3.8377
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9676: real time    4.0050

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3594932E+00  (-0.6015998E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6690090 magnetization 

  free energy =  -0.143766614716E+04  energy without entropy=  -0.143770814936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1069
    SETDIJ:  cpu time    0.0261: real time    0.0271
     EDDAV:  cpu time    3.6655: real time    3.6668
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7979: real time    3.8634

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9804224E-02  (-0.1045448E-01)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6629102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1659  2.1659  1.9858  1.9858  1.6014  1.6014  1.0692  0.9412  0.9412  0.9993
  0.9993  0.8404  0.8404  0.7516  0.6402  0.6402  0.1475  0.5530  0.5530  0.6158
  0.2543  0.2543  0.4599  0.4599  0.4990  0.4990  0.4188  0.4188  0.3931  0.3931
  0.4634  0.4634  0.3496  0.3496  0.4554  0.3915  0.3915  0.3704

  free energy =  -0.143767595139E+04  energy without entropy=  -0.143771804294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0819
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4460: real time    3.4463
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5774: real time    3.6231

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4385638E-03  (-0.5343095E-03)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6638128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.1632  2.1632  1.9878  1.9878  1.6142  1.6142  1.0218  1.0218  1.0041  1.0041
  1.0086  0.8875  0.8875  0.7268  0.7268  0.6669  0.6669  0.1227  0.5425  0.5425
  0.4582  0.4582  0.5016  0.5016  0.3984  0.3984  0.2511  0.3773  0.3773  0.4851
  0.4443  0.4443  0.3461  0.3461  0.3087  0.3388  0.4146  0.3952  0.3952

  free energy =  -0.143767638995E+04  energy without entropy=  -0.143771830735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    791(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    2.2223: real time    2.2226
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2951: real time    2.3186

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4224078E-04  (-0.5324037E-04)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6638128 magnetization 

  free energy =  -0.143767643219E+04  energy without entropy=  -0.143771842813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0420: real time    0.0432
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17478.89902-17045.60238-17035.21496  -222.75091  -293.87618  -165.72567
  Hartree  2290.69377  2692.46420  2682.12007  -174.04881  -300.57390  -146.58157
  E(xc)   -3989.76266 -3990.84206 -3989.15838     0.11044    -1.17031     0.05144
  Local    2893.64612  2056.61655  2049.77148   390.06182   596.83388   311.70930
  n-local -2674.41682 -2674.41682 -2674.41682     0.00000     0.00000     0.00000
  augment  1409.77791  1409.77791  1409.77791     0.00000     0.00000     0.00000
  Kinetic 10500.87032 10491.68467 10497.71595     7.16204     4.00231    10.84384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.72186   -35.94940   -35.03623     0.53457     5.21579    10.29733
  in kB     -16.85101   -25.53695   -24.88828     0.37974     3.70508     7.31479
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.66 kB
  Total+kin.     2.083      -5.336      -7.735       1.645       5.083       6.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.67643219 eV

  energy  without entropy=    -1437.71842813  energy(sigma->0) =    -1437.69043084
 
 d Force = 0.3703149E+00[ 0.233E+00, 0.507E+00]  d Energy = 0.3697400E+00 0.575E-03
 d Force = 0.1059105E+02[ 0.803E+01, 0.132E+02]  d Ewald  = 0.1059074E+02 0.318E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1266


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.676432  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.277745 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5376: real time    0.6164
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4625.30       4592.95

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6161: real time   15.9799


--------------------------------------- Iteration    792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0694
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    3.8141: real time    3.8144
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9446: real time    3.9747

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3452209E+00  (-0.5993950E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6534878 magnetization 

  free energy =  -0.143802161086E+04  energy without entropy=  -0.143805838837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0910
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6459: real time    3.6462
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8319

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9940721E-02  (-0.1060545E-01)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6461552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.0540  2.0540  1.9688  1.9688  1.4783  1.1814  1.1814  1.0006  1.0006  0.7851
  0.7851  0.8376  0.8376  0.6949  0.6949  0.5046  0.5046  0.1673  0.4403  0.4403
  0.6068  0.6068  0.5756  0.2988  0.2988  0.4218  0.4218  0.4189  0.4189  0.4244
  0.4244  0.3988  0.3988  0.3309  0.3309  0.3205

  free energy =  -0.143803155159E+04  energy without entropy=  -0.143806835005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0703
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4399: real time    3.4403
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5701: real time    3.6054

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4404507E-03  (-0.5520639E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6478621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  2.0769  2.0769  1.9438  1.9438  1.4890  1.2087  1.2087  1.0066  1.0066  0.8110
  0.8110  0.8674  0.8674  0.6436  0.6436  0.7235  0.7235  0.1672  0.5476  0.5476
  0.4293  0.4293  0.2951  0.2951  0.4280  0.4280  0.5110  0.4379  0.4379  0.3133
  0.3155  0.3362  0.4308  0.4308  0.3911  0.3911  0.3953

  free energy =  -0.143803199204E+04  energy without entropy=  -0.143806876700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    792(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0751
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2565: real time    2.2568
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3345: real time    2.3591

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3977861E-04  (-0.5808897E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6478621 magnetization 

  free energy =  -0.143803203181E+04  energy without entropy=  -0.143806877926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1971: real time    0.1972
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17473.53720-17061.37575-17034.33461  -215.44708  -291.26167  -168.46591
  Hartree  2293.51143  2681.79296  2681.02243  -168.21172  -299.15992  -146.87075
  E(xc)   -3989.35787 -3990.44215 -3988.75582     0.11938    -1.15261     0.24327
  Local    2884.37774  2081.74126  2048.70824   376.67365   593.22595   313.35732
  n-local -2673.30277 -2673.30277 -2673.30277     0.00000     0.00000     0.00000
  augment  1409.91366  1409.91366  1409.91366     0.00000     0.00000     0.00000
  Kinetic 10499.11984 10489.57734 10496.15512     6.88828     3.48638    11.28799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.90665   -37.72692   -36.22522     0.02251     5.13813     9.55192
  in kB     -17.69264   -26.79963   -25.73288     0.01599     3.64991     6.78529
  external pressure =      -23.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -4.65 kB
  Total+kin.     1.289      -6.528      -8.707       1.444       4.937       6.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.03203181 eV

  energy  without entropy=    -1438.06877926  energy(sigma->0) =    -1438.04428096
 
 d Force = 0.3559060E+00[ 0.218E+00, 0.494E+00]  d Energy = 0.3555996E+00 0.306E-03
 d Force = 0.9531412E+01[ 0.692E+01, 0.121E+02]  d Ewald  = 0.9530991E+01 0.421E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.032032  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.633344 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5339: real time    0.6517
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4626.00       4590.28

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6099: real time   16.0093


--------------------------------------- Iteration    793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    2.2238
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8374: real time    3.8377
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9656: real time    6.1513

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3259526E+00  (-0.4253785E-02)
 number of electron     896.0000316 magnetization 
 augmentation part      199.6373663 magnetization 

  free energy =  -0.143835794459E+04  energy without entropy=  -0.143838849340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6802: real time    3.6805
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8191: real time    3.8490

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8466139E-02  (-0.9085627E-02)
 number of electron     896.0000316 magnetization 
 augmentation part      199.6294646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.0794  2.0794  2.0166  1.8971  1.5253  1.2697  1.2697  1.0162  1.0162  0.9581
  0.9581  0.8758  0.8758  0.7519  0.7519  0.6900  0.6900  0.1738  0.4622  0.4622
  0.5683  0.5683  0.4424  0.4424  0.3026  0.3026  0.4386  0.4386  0.3048  0.3048
  0.4620  0.4060  0.4060  0.4258  0.4258  0.3615  0.3850  0.3850  0.3935

  free energy =  -0.143836641073E+04  energy without entropy=  -0.143839720641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0609
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3370: real time    3.3376
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4660: real time    3.4922

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3623962E-03  (-0.4581273E-03)
 number of electron     896.0000316 magnetization 
 augmentation part      199.6301259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.0400  2.0400  2.0490  1.8043  1.3592  1.3592  1.3823  0.9907  0.9907  0.9752
  0.9752  0.9200  0.1579  0.6560  0.6560  0.5713  0.5713  0.5832  0.5832  0.3193
  0.3193  0.4526  0.4526  0.4015  0.4015  0.2995  0.2995  0.4481  0.4481  0.4611
  0.4503  0.3767  0.3767  0.3979  0.3979

  free energy =  -0.143836677312E+04  energy without entropy=  -0.143839743267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    793(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1738: real time    2.1740
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2410: real time    2.2631

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3267216E-04  (-0.5277432E-04)
 number of electron     896.0000316 magnetization 
 augmentation part      199.6301259 magnetization 

  free energy =  -0.143836680580E+04  energy without entropy=  -0.143839766315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0720: real time    0.0720
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0635: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17466.58002-17076.67679-17034.19934  -208.52139  -288.72312  -171.28824
  Hartree  2297.79069  2671.48270  2679.49772  -162.82277  -297.94371  -147.09306
  E(xc)   -3988.99031 -3990.06803 -3988.38834     0.11458    -1.12646     0.44760
  Local    2872.09581  2106.06114  2048.90441   364.27473   589.90083   315.04908
  n-local -2672.17064 -2672.17064 -2672.17064     0.00000     0.00000     0.00000
  augment  1410.03165  1410.03165  1410.03165     0.00000     0.00000     0.00000
  Kinetic 10497.41948 10487.51176 10494.67023     6.48232     2.91046    11.59585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.03481   -39.45968   -37.28578    -0.47252     5.01799     8.71124
  in kB     -18.49404   -28.03051   -26.48626    -0.33566     3.56457     6.18810
  external pressure =      -24.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.58 kB
  Total+kin.     0.567      -7.708      -9.604       1.224       4.766       5.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.36680580 eV

  energy  without entropy=    -1438.39766315  energy(sigma->0) =    -1438.37709158
 
 d Force = 0.3349805E+00[ 0.196E+00, 0.474E+00]  d Energy = 0.3347740E+00 0.207E-03
 d Force = 0.8209158E+01[ 0.554E+01, 0.109E+02]  d Ewald  = 0.8208616E+01 0.542E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1457


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.366806  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.968118 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5260: real time    0.6052
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4629.80       4588.31

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4570: real time   17.9273


--------------------------------------- Iteration    794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0668
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7203: real time    3.7206
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8473: real time    3.8772

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2988295E+00  (-0.4504719E-02)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6196933 magnetization 

  free energy =  -0.143866560264E+04  energy without entropy=  -0.143869109976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0793
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6397: real time    3.6400
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7700: real time    3.8142

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8335067E-02  (-0.8954076E-02)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6156809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.0534  2.0534  2.0607  1.7757  1.4953  1.4953  1.3854  1.0827  1.0827  0.9454
  0.9454  0.9547  0.7197  0.7197  0.6557  0.6557  0.1643  0.5664  0.5664  0.5108
  0.5108  0.4450  0.4450  0.3500  0.3500  0.4934  0.2861  0.4485  0.4485  0.3649
  0.3649  0.4075  0.4075  0.3541  0.3541  0.3686  0.3686

  free energy =  -0.143867393771E+04  energy without entropy=  -0.143869943146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0768
    SETDIJ:  cpu time    0.0253: real time    0.0267
     EDDAV:  cpu time    3.4904: real time    3.4907
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6226: real time    3.6634

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3043807E-03  (-0.4818831E-03)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6148029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.0885  2.0885  2.0478  1.6840  1.5360  1.5360  1.3500  1.0750  1.0750  1.0303
  0.9687  0.9687  0.7447  0.7447  0.1625  0.6156  0.6156  0.6041  0.6041  0.5044
  0.5044  0.5157  0.5157  0.3435  0.3435  0.4927  0.2872  0.3638  0.3638  0.4375
  0.4375  0.4273  0.4273  0.3545  0.3545  0.3733  0.3733  0.3524

  free energy =  -0.143867424209E+04  energy without entropy=  -0.143869968945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    794(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0647
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1980: real time    2.1982
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2687: real time    2.2901

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2762717E-04  (-0.4865406E-04)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6148029 magnetization 

  free energy =  -0.143867426972E+04  energy without entropy=  -0.143869968156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0588
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2084: real time    0.2084
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.98993-17091.44605-17034.66654  -202.08209  -286.32123  -174.29859
  Hartree  2303.52594  2661.74432  2677.53169  -158.11708  -296.61881  -147.29595
  E(xc)   -3988.65501 -3989.71269 -3988.05473     0.09805    -1.09358     0.65514
  Local    2856.81094  2129.36211  2050.27495   353.27244   586.58964   316.88864
  n-local -2671.03735 -2671.03735 -2671.03735     0.00000     0.00000     0.00000
  augment  1410.14992  1410.14992  1410.14992     0.00000     0.00000     0.00000
  Kinetic 10495.83543 10485.56385 10493.33042     5.94028     2.30332    11.82183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.99154   -41.00737   -38.10312    -0.88839     4.85935     7.77106
  in kB     -19.17366   -29.12992   -27.06686    -0.63108     3.45188     5.52024
  external pressure =      -25.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.37 kB
  Total+kin.     0.001      -8.783     -10.341       1.026       4.573       5.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.67426972 eV

  energy  without entropy=    -1438.69968156  energy(sigma->0) =    -1438.68274033
 
 d Force = 0.3077460E+00[ 0.168E+00, 0.448E+00]  d Energy = 0.3074639E+00 0.282E-03
 d Force = 0.6647034E+01[ 0.394E+01, 0.936E+01]  d Ewald  = 0.6646378E+01 0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.674270  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.275582 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5228: real time    0.5881
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4632.05       4587.61

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4502: real time   15.7263


--------------------------------------- Iteration    795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7638: real time    3.7642
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9234

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2645451E+00  (-0.4704164E-02)
 number of electron     896.0000180 magnetization 
 augmentation part      199.6071084 magnetization 

  free energy =  -0.143893878722E+04  energy without entropy=  -0.143895979603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0796
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6547: real time    3.6550
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8297

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8459949E-02  (-0.9151659E-02)
 number of electron     896.0000180 magnetization 
 augmentation part      199.5998145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.0313  2.0313  1.9559  1.6322  1.6322  1.5514  1.1121  1.1121  0.8904  0.8904
  0.8393  0.7538  0.7538  0.6464  0.6464  0.1588  0.5546  0.5546  0.5495  0.5495
  0.4074  0.4074  0.4240  0.4240  0.3095  0.3457  0.3457  0.3612  0.3716  0.3716
  0.4181  0.4181  0.4778  0.4842  0.4185

  free energy =  -0.143894724717E+04  energy without entropy=  -0.143896839050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0759
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4349: real time    3.4352
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5637: real time    3.6024

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3188755E-03  (-0.4939430E-03)
 number of electron     896.0000180 magnetization 
 augmentation part      199.6005780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.0313  2.0313  1.9410  1.6426  1.6426  1.6243  1.2440  1.2440  0.9250  0.9250
  0.7835  0.7835  0.7954  0.6212  0.6212  0.6615  0.6615  0.5252  0.5252  0.1690
  0.4138  0.4138  0.4600  0.4600  0.3958  0.3958  0.4776  0.3089  0.3399  0.3399
  0.4416  0.4416  0.3757  0.3757  0.3783  0.3783

  free energy =  -0.143894756605E+04  energy without entropy=  -0.143896893686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    795(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0643
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2451: real time    2.2453
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3171: real time    2.3373

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2767167E-04  (-0.5624822E-04)
 number of electron     896.0000180 magnetization 
 augmentation part      199.6005780 magnetization 

  free energy =  -0.143894759372E+04  energy without entropy=  -0.143896895715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1961: real time    0.1962
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17447.75919-17105.62655-17035.58729  -196.21965  -284.13081  -177.60549
  Hartree  2310.66173  2652.56407  2675.29791  -154.04234  -295.62375  -147.57016
  E(xc)   -3988.36306 -3989.38708 -3987.76780     0.07026    -1.05081     0.86022
  Local    2838.54122  2151.55654  2052.48288   343.67580   583.83990   319.08388
  n-local -2669.95683 -2669.95683 -2669.95683     0.00000     0.00000     0.00000
  augment  1410.25831  1410.25831  1410.25831     0.00000     0.00000     0.00000
  Kinetic 10494.38910 10483.74779 10492.12890     5.28241     1.65977    12.00217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.86019   -42.47524   -38.77540    -1.23353     4.69430     6.77062
  in kB     -19.79072   -30.17263   -27.54442    -0.87624     3.33463     4.80956
  external pressure =      -25.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -7.09 kB
  Total+kin.    -0.470      -9.829     -10.983       0.843       4.382       5.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.94759372 eV

  energy  without entropy=    -1438.96895715  energy(sigma->0) =    -1438.95471486
 
 d Force = 0.2735943E+00[ 0.132E+00, 0.415E+00]  d Energy = 0.2733240E+00 0.270E-03
 d Force = 0.4871093E+01[ 0.212E+01, 0.762E+01]  d Ewald  = 0.4870329E+01 0.764E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.947594  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.548906 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5332: real time    0.6184
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4631.34       4586.91

    ORTHCH:  cpu time    0.2564: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.5471: real time   15.8814


--------------------------------------- Iteration    796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0904
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7813: real time    3.7816
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9074: real time    3.9628

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2216667E+00  (-0.5619405E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.5925810 magnetization 

  free energy =  -0.143916923274E+04  energy without entropy=  -0.143918701234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6597: real time    3.6602
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8260

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9960116E-02  (-0.1060733E-01)
 number of electron     896.0000037 magnetization 
 augmentation part      199.5860200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.0398  2.0398  1.9057  1.6685  1.6685  1.6716  1.2644  1.2644  1.0546  1.0546
  0.8374  0.8374  0.8564  0.6276  0.6276  0.5496  0.5496  0.6261  0.6261  0.1785
  0.5523  0.5182  0.5182  0.4329  0.4329  0.4182  0.4182  0.4648  0.4330  0.4330
  0.3289  0.3289  0.3314  0.3514  0.3514  0.3803  0.3803  0.3758

  free energy =  -0.143917919286E+04  energy without entropy=  -0.143919692768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0700
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.3903: real time    3.3906
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5284: real time    3.5534

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3913887E-03  (-0.5371590E-03)
 number of electron     896.0000037 magnetization 
 augmentation part      199.5867077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.0680  2.0680  1.8301  1.7439  1.7439  1.7053  1.2746  1.2746  1.1303  1.1303
  0.8539  0.8539  0.8036  0.6497  0.6497  0.5525  0.5525  0.6601  0.6601  0.1842
  0.4487  0.4487  0.5514  0.5110  0.5110  0.3910  0.3910  0.4541  0.4541  0.3923
  0.3923  0.3211  0.3311  0.3311  0.3651  0.3651  0.4429  0.3990  0.3731

  free energy =  -0.143917958425E+04  energy without entropy=  -0.143919723342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    796(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0739
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3562: real time    2.3565
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4276: real time    2.4583

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2965950E-04  (-0.5792176E-04)
 number of electron     896.0000037 magnetization 
 augmentation part      199.5867077 magnetization 

  free energy =  -0.143917961391E+04  energy without entropy=  -0.143919732060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5539: real time    0.5541
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17435.91449-17119.16099-17036.80793  -191.00730  -282.24014  -181.31767
  Hartree  2318.84021  2644.11505  2672.69701  -150.73916  -294.50508  -148.18054
  E(xc)   -3988.12768 -3989.10209 -3987.53992     0.02620    -0.99716     1.06096
  Local    2817.63577  2172.40665  2055.44148   335.68489   581.23563   322.04527
  n-local -2668.94071 -2668.94071 -2668.94071     0.00000     0.00000     0.00000
  augment  1410.33433  1410.33433  1410.33433     0.00000     0.00000     0.00000
  Kinetic 10493.10453 10482.11649 10491.10878     4.52779     0.97969    12.16486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.69953   -43.86275   -39.33843    -1.50758     4.47293     5.77287
  in kB     -20.38695   -31.15826   -27.94438    -1.07092     3.17738     4.10080
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.76 kB
  Total+kin.    -0.890     -10.849     -11.553       0.672       4.159       4.865


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.17961391 eV

  energy  without entropy=    -1439.19732060  energy(sigma->0) =    -1439.18551614
 
 d Force = 0.2321757E+00[ 0.890E-01, 0.375E+00]  d Energy = 0.2320202E+00 0.156E-03
 d Force = 0.2911386E+01[ 0.130E+00, 0.569E+01]  d Ewald  = 0.2910500E+01 0.886E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.179614  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.780926 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5228: real time    0.6216
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4632.33       4587.05

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5932: real time   15.9204


--------------------------------------- Iteration    797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0775
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7644: real time    3.7647
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8924: real time    3.9330

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1717364E+00  (-0.7272099E-02)
 number of electron     895.9999984 magnetization 
 augmentation part      199.5803087 magnetization 

  free energy =  -0.143935132068E+04  energy without entropy=  -0.143936359167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.0922
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6249: real time    3.6252
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time    3.7747: real time    3.8158

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1137397E-01  (-0.1213480E-01)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5742799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2568  1.9594  1.9112  1.9112  1.5793  1.3076  1.3076  1.3003  0.9490  0.9490
  0.8198  0.8198  0.7717  0.7717  0.5181  0.5181  0.6383  0.6383  0.1813  0.3994
  0.3994  0.5378  0.5378  0.4631  0.4631  0.3141  0.3141  0.3607  0.3607  0.3803
  0.3803  0.3454  0.4329  0.4245  0.4082  0.4082

  free energy =  -0.143936269465E+04  energy without entropy=  -0.143937567159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0725
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5042: real time    3.5045
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6459: real time    3.6719

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4578006E-03  (-0.6181946E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5749424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.2376  2.0390  1.9018  1.9018  1.5506  1.3700  1.3700  1.1319  0.9757  0.9757
  0.8179  0.8179  0.7717  0.7717  0.6576  0.6576  0.4995  0.4995  0.1767  0.5598
  0.5598  0.4364  0.4364  0.4499  0.4499  0.3884  0.3884  0.3651  0.3651  0.3117
  0.3407  0.3407  0.3459  0.4352  0.4051  0.4237  0.4237

  free energy =  -0.143936315245E+04  energy without entropy=  -0.143937569778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    797(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0713
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3012: real time    2.3014
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3737: real time    2.4018

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4005735E-04  (-0.6239758E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5749424 magnetization 

  free energy =  -0.143936319251E+04  energy without entropy=  -0.143937581205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17422.51285-17131.99349-17038.17922  -186.50081  -280.74900  -185.53884
  Hartree  2328.95038  2636.03988  2669.87602  -148.13099  -293.76677  -148.90764
  E(xc)   -3987.95116 -3988.84914 -3987.37056    -0.03237    -0.93456     1.25228
  Local    2793.32341  2192.34210  2058.98197   329.22868   579.42658   325.62786
  n-local -2668.04935 -2668.04935 -2668.04935     0.00000     0.00000     0.00000
  augment  1410.38665  1410.38665  1410.38665     0.00000     0.00000     0.00000
  Kinetic 10492.07728 10480.66413 10490.27041     3.70229     0.27659    12.33214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.40711   -45.09069   -39.71556    -1.73320     4.25284     4.76580
  in kB     -20.88958   -32.03054   -28.21227    -1.23120     3.02104     3.38543
  external pressure =      -27.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.32 kB
  Total+kin.    -1.189     -11.788     -11.990       0.498       3.944       4.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36319251 eV

  energy  without entropy=    -1439.37581205  energy(sigma->0) =    -1439.36739902
 
 d Force = 0.1837279E+00[ 0.386E-01, 0.329E+00]  d Energy = 0.1835786E+00 0.149E-03
 d Force = 0.8031559E+00[-0.200E+01, 0.361E+01]  d Ewald  = 0.8021676E+00 0.988E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.363193  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.964505 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5286: real time    0.6044
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4633.88       4581.56

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.6268: real time   15.9492


--------------------------------------- Iteration    798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0657
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8060: real time    3.8063
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9327: real time    3.9637

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1171913E+00  (-0.5881979E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.5696460 magnetization 

  free energy =  -0.143948034374E+04  energy without entropy=  -0.143948510755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0769
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6232: real time    3.6236
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7618: real time    3.7946

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1069816E-01  (-0.1132441E-01)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5643989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.2601  2.0154  1.8677  1.8677  1.6086  1.3857  1.2616  1.2616  1.0828  1.0828
  0.8291  0.8291  0.7283  0.7283  0.7338  0.7338  0.5231  0.5231  0.6167  0.6167
  0.1984  0.4108  0.4108  0.5699  0.4388  0.4388  0.5020  0.3920  0.3920  0.3527
  0.3527  0.3153  0.3416  0.3416  0.4651  0.3569  0.4161  0.4161  0.4080

  free energy =  -0.143949104190E+04  energy without entropy=  -0.143949568199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0829
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.5052: real time    3.5055
       DOS:  cpu time    0.0018: real time    0.0038
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6493: real time    3.6841

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4228179E-03  (-0.5889236E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5648975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.1877  1.9052  1.9052  1.7279  1.7279  1.2647  1.1541  1.1541  1.0213  0.8642
  0.8642  0.7613  0.5544  0.5544  0.6879  0.6879  0.6384  0.6384  0.4624  0.4624
  0.5186  0.5186  0.4336  0.4336  0.3075  0.3075  0.2869  0.2869  0.4738  0.4060
  0.4060  0.3367  0.3367  0.3550  0.4272

  free energy =  -0.143949146472E+04  energy without entropy=  -0.143949598969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    798(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3566: real time    2.3569
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4318: real time    2.4583

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3092088E-04  (-0.6836914E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5648975 magnetization 

  free energy =  -0.143949149564E+04  energy without entropy=  -0.143949598689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5675: real time    0.5678
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17407.63948-17144.06652-17039.56013  -182.74122  -279.76610  -190.36122
  Hartree  2340.66116  2628.68889  2667.09421  -146.30528  -293.38489  -150.08208
  E(xc)   -3987.82957 -3988.63231 -3987.26613    -0.10698    -0.86205     1.43447
  Local    2766.05074  2210.95718  2062.67786   324.45543   578.47445   330.29338
  n-local -2667.28123 -2667.28123 -2667.28123     0.00000     0.00000     0.00000
  augment  1410.41129  1410.41129  1410.41129     0.00000     0.00000     0.00000
  Kinetic 10491.27538 10479.42910 10489.65967     2.84228    -0.45350    12.49929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.98319   -46.12508   -39.89593    -1.85577     4.00791     3.78383
  in kB     -21.29880   -32.76533   -28.34040    -1.31826     2.84705     2.68787
  external pressure =      -27.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -8.76 kB
  Total+kin.    -1.371     -12.623     -12.282       0.362       3.718       4.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.49149564 eV

  energy  without entropy=    -1439.49598689  energy(sigma->0) =    -1439.49299272
 
 d Force = 0.1286676E+00[-0.182E-01, 0.276E+00]  d Energy = 0.1283031E+00 0.364E-03
 d Force =-0.1418200E+01[-0.424E+01, 0.140E+01]  d Ewald  =-0.1419290E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1317


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.491496  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.092808 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5280: real time    0.6536
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4637.67       4581.14

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.7330: real time   16.0941


--------------------------------------- Iteration    799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0798
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7487: real time    3.7491
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.8763: real time    3.9193

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5674857E-01  (-0.5031315E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5629438 magnetization 

  free energy =  -0.143954821329E+04  energy without entropy=  -0.143954100696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6261: real time    3.6264
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7633: real time    3.7899

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1047214E-01  (-0.1109848E-01)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5562691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1980  1.9180  1.9180  1.8286  1.8286  1.1820  1.1820  1.1425  1.0285  0.8963
  0.8963  0.7390  0.7390  0.8162  0.6735  0.6735  0.6848  0.5039  0.5039  0.4975
  0.4975  0.3587  0.3587  0.2705  0.2705  0.5316  0.5316  0.4267  0.4267  0.2979
  0.4001  0.4001  0.4240  0.4240  0.3468  0.3784  0.3784

  free energy =  -0.143955868543E+04  energy without entropy=  -0.143955167886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4953: real time    3.4956
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6392: real time    3.6602

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3832884E-03  (-0.5833507E-03)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5578855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.1775  1.8912  1.8912  1.8771  1.8771  1.1831  1.1831  1.2130  1.0759  0.9266
  0.9266  0.8143  0.7310  0.7310  0.7031  0.7031  0.5077  0.5077  0.5964  0.5964
  0.5056  0.5056  0.4028  0.4028  0.2671  0.2671  0.3285  0.3285  0.5424  0.2993
  0.4705  0.4374  0.4374  0.3722  0.3722  0.3951  0.3951  0.3626

  free energy =  -0.143955906872E+04  energy without entropy=  -0.143955202054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    799(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0639
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2438: real time    2.2440
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3148: real time    2.3365

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2038455E-04  (-0.5544243E-04)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5578855 magnetization 

  free energy =  -0.143955908910E+04  energy without entropy=  -0.143955202820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0953: real time    0.0953
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0409: real time    0.0482
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17391.40412-17155.32338-17040.82227  -179.75526  -279.40717  -195.86264
  Hartree  2353.32791  2622.18218  2664.31831  -145.30606  -293.28969  -151.69021
  E(xc)   -3987.76710 -3988.45037 -3987.22184    -0.19539    -0.78247     1.60639
  Local    2736.57159  2228.07515  2066.49200   321.41203   578.44575   336.15034
  n-local -2666.63659 -2666.63659 -2666.63659     0.00000     0.00000     0.00000
  augment  1410.41869  1410.41869  1410.41869     0.00000     0.00000     0.00000
  Kinetic 10490.77856 10478.44485 10489.27491     1.96347    -1.18871    12.65468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.34255   -46.92095   -39.80828    -1.88121     3.77771     2.85857
  in kB     -21.55408   -33.33068   -28.27814    -1.33633     2.68352     2.03061
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -9.03 kB
  Total+kin.    -1.383     -13.321     -12.372       0.261       3.510       3.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.55908910 eV

  energy  without entropy=    -1439.55202820  energy(sigma->0) =    -1439.55673547
 
 d Force = 0.6812056E-01[-0.802E-01, 0.216E+00]  d Energy = 0.6759346E-01 0.527E-03
 d Force =-0.3714883E+01[-0.654E+01,-0.885E+00]  d Ewald  =-0.3716067E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.559089  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.160402 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5271: real time    0.6186
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4637.53       4580.16

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5735: real time   15.9245


--------------------------------------- Iteration    800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0630
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7452: real time    3.7455
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.8979

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6307918E-02  (-0.4607018E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.5577406 magnetization 

  free energy =  -0.143955276080E+04  energy without entropy=  -0.143953157878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0662
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6386: real time    3.6389
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7791: real time    3.8016

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9651837E-02  (-0.1028521E-01)
 number of electron     895.9999864 magnetization 
 augmentation part      199.5535688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.2189  1.9001  1.9001  1.8403  1.8403  1.2342  1.0093  1.0093  0.8180  0.8180
  0.9084  0.9084  0.7862  0.7862  0.6543  0.6543  0.6505  0.6505  0.4825  0.4825
  0.4264  0.4264  0.3730  0.3730  0.2821  0.2821  0.3258  0.3258  0.3183  0.3841
  0.3841  0.4426  0.4426  0.4200  0.4200

  free energy =  -0.143956241264E+04  energy without entropy=  -0.143954132110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0701
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4035: real time    3.4053
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5393: real time    3.5699

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3695813E-03  (-0.5286723E-03)
 number of electron     895.9999864 magnetization 
 augmentation part      199.5556912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.1870  1.9039  1.9039  1.7837  1.7837  1.0546  1.0546  1.0674  1.0674  0.8369
  0.8369  0.8905  0.7529  0.7529  0.7616  0.6575  0.6575  0.6533  0.4864  0.4864
  0.5231  0.5231  0.3812  0.3812  0.4072  0.4072  0.2864  0.2864  0.3594  0.3594
  0.3181  0.3262  0.3262  0.4152  0.4152  0.4218

  free energy =  -0.143956278222E+04  energy without entropy=  -0.143954147925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    800(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0681
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2176: real time    2.2179
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2921: real time    2.3130

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2503354E-04  (-0.5627262E-04)
 number of electron     895.9999864 magnetization 
 augmentation part      199.5556912 magnetization 

  free energy =  -0.143956280725E+04  energy without entropy=  -0.143954153392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0636: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17373.93785-17165.71020-17041.85543  -177.55439  -279.79229  -202.10065
  Hartree  2367.61730  2616.63691  2661.78547  -144.97382  -293.86638  -153.85137
  E(xc)   -3987.74505 -3988.28813 -3987.22707    -0.30147    -0.69848     1.76473
  Local    2704.47911  2243.65475  2070.16795   319.88355   579.84600   343.36317
  n-local -2666.19380 -2666.19380 -2666.19380     0.00000     0.00000     0.00000
  augment  1410.46802  1410.46802  1410.46802     0.00000     0.00000     0.00000
  Kinetic 10490.62333 10477.75753 10489.16236     1.11416    -1.92021    12.79880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.32042   -47.30641   -39.32398    -1.83197     3.56864     1.97468
  in kB     -21.53836   -33.60450   -27.93411    -1.30136     2.53502     1.40273
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.01 kB
  Total+kin.    -1.111     -13.760     -12.164       0.183       3.322       3.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.56280725 eV

  energy  without entropy=    -1439.54153392  energy(sigma->0) =    -1439.55571614
 
 d Force = 0.4374015E-02[-0.144E+00, 0.153E+00]  d Energy = 0.3718150E-02 0.656E-03
 d Force =-0.6044538E+01[-0.887E+01,-0.322E+01]  d Ewald  =-0.6045804E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.562807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.164120 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5254: real time    0.6351
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4638.94       4581.56

    ORTHCH:  cpu time    0.2563: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4136: real time   15.7111


--------------------------------------- Iteration    801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7089: real time    3.7092
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8404: real time    3.8654

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7066116E-01  (-0.4406459E-02)
 number of electron     895.9999796 magnetization 
 augmentation part      199.5632843 magnetization 

  free energy =  -0.143949212107E+04  energy without entropy=  -0.143945579631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0861
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6159: real time    3.6162
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7471: real time    3.7968

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9322065E-02  (-0.9963273E-02)
 number of electron     895.9999796 magnetization 
 augmentation part      199.5568157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.1636  1.9527  1.9527  1.7743  1.7743  0.9925  0.9925  1.1367  1.1367  1.0502
  1.0502  1.0255  0.8002  0.8002  0.9072  0.6623  0.6623  0.4589  0.4589  0.6181
  0.5416  0.5416  0.5474  0.5229  0.4158  0.4158  0.2734  0.2734  0.4237  0.4237
  0.3466  0.3466  0.3134  0.3839  0.3839  0.3415  0.4450  0.4075

  free energy =  -0.143950144313E+04  energy without entropy=  -0.143946524215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0764
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5169: real time    3.5173
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6476: real time    3.6881

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3806440E-03  (-0.5152929E-03)
 number of electron     895.9999796 magnetization 
 augmentation part      199.5576719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.1616  1.9749  1.9749  1.7622  1.7622  1.3009  0.9928  0.9928  1.1246  1.1246
  1.0205  1.0205  0.8935  0.8935  0.7891  0.6555  0.6555  0.4369  0.4369  0.6018
  0.6018  0.6088  0.5577  0.5577  0.2762  0.2762  0.3365  0.3365  0.4238  0.4238
  0.4561  0.4561  0.4226  0.4226  0.3095  0.3683  0.3683  0.4077  0.3835

  free energy =  -0.143950182378E+04  energy without entropy=  -0.143946559218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    801(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0738
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1917: real time    2.1920
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2670: real time    2.2930

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1755793E-04  (-0.4931893E-04)
 number of electron     895.9999796 magnetization 
 augmentation part      199.5576719 magnetization 

  free energy =  -0.143950184133E+04  energy without entropy=  -0.143946555618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0359: real time    0.0360
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.38496-17175.17618-17042.57398  -176.13706  -281.04222  -209.11109
  Hartree  2383.06113  2612.20907  2659.40999  -145.53940  -294.86693  -156.58143
  E(xc)   -3987.77277 -3988.15916 -3987.29140    -0.41962    -0.61361     1.91129
  Local    2670.38732  2257.44659  2073.70593   320.14493   582.50639   352.04677
  n-local -2665.90117 -2665.90117 -2665.90117     0.00000     0.00000     0.00000
  augment  1410.52809  1410.52809  1410.52809     0.00000     0.00000     0.00000
  Kinetic 10490.77819 10477.36189 10489.25799     0.29453    -2.60596    12.90720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.93564   -47.32234   -38.49602    -1.65662     3.37768     1.17275
  in kB     -21.26503   -33.61581   -27.34596    -1.17680     2.39936     0.83307
  external pressure =      -27.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.74 kB
  Total+kin.    -0.576     -13.966     -11.690       0.167       3.153       3.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.50184133 eV

  energy  without entropy=    -1439.46555618  energy(sigma->0) =    -1439.48974628
 
 d Force =-0.6072084E-01[-0.210E+00, 0.883E-01]  d Energy =-0.6096592E-01 0.245E-03
 d Force =-0.8367387E+01[-0.112E+02,-0.555E+01]  d Ewald  =-0.8368689E+01 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.501841  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.103154 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5347: real time    0.6735
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36883.55 KBytes
  max/ min on nodes  :       4642.17       4578.05

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4728: real time   15.8502


--------------------------------------- Iteration    802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7086: real time    3.7089
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8365: real time    3.8614

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1357771E+00  (-0.4797879E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5643194 magnetization 

  free energy =  -0.143936604665E+04  energy without entropy=  -0.143931619039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0744
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6481: real time    3.6484
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7866: real time    3.8164

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9851760E-02  (-0.1066560E-01)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5593585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.0716  1.8853  1.8853  1.5883  1.5883  1.5294  1.1932  1.1932  1.0601  0.8347
  0.8347  0.9433  0.8719  0.8719  0.7388  0.7388  0.6289  0.6289  0.4864  0.4864
  0.2983  0.2983  0.3747  0.3747  0.4517  0.4517  0.5032  0.4551  0.4551  0.4753
  0.2958  0.3484  0.3484  0.3815  0.3815  0.3796

  free energy =  -0.143937589841E+04  energy without entropy=  -0.143932613726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0849
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.4688: real time    3.4693
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6109: real time    3.6477

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4163867E-03  (-0.5908392E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5595775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.1195  1.9386  1.9218  1.5590  1.4848  1.4848  1.4763  1.4763  1.0476  0.8583
  0.8583  0.9052  0.9052  0.9442  0.7490  0.6986  0.5992  0.5992  0.4793  0.4793
  0.5393  0.5393  0.5047  0.5047  0.3948  0.3948  0.2972  0.2972  0.3751  0.3751
  0.3088  0.3485  0.3485  0.4071  0.4071  0.3772  0.4012

  free energy =  -0.143937631480E+04  energy without entropy=  -0.143932658593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    802(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.1064
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.5488: real time    2.5498
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.6286: real time    2.6837

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.8440838E-06  (-0.9873943E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5595775 magnetization 

  free energy =  -0.143937631564E+04  energy without entropy=  -0.143932654554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5519: real time    0.5522
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.90095-17183.67343-17042.91721  -175.48667  -283.27405  -216.90288
  Hartree  2399.55494  2608.32649  2657.27450  -146.71519  -296.27922  -160.06988
  E(xc)   -3987.88604 -3988.10170 -3987.45176    -0.55034    -0.52755     2.03338
  Local    2634.36061  2269.77119  2076.77307   321.79874   586.48447   362.32381
  n-local -2665.74054 -2665.74054 -2665.74054     0.00000     0.00000     0.00000
  augment  1410.49125  1410.49125  1410.49125     0.00000     0.00000     0.00000
  Kinetic 10491.14260 10477.20155 10489.50010    -0.47154    -3.20915    13.00495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.60960   -47.35667   -37.70208    -1.42500     3.19451     0.38939
  in kB     -21.03343   -33.64020   -26.78198    -1.01226     2.26924     0.27660
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -8.50 kB
  Total+kin.    -0.083     -14.212     -11.211       0.165       2.995       2.639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.37631564 eV

  energy  without entropy=    -1439.32654554  energy(sigma->0) =    -1439.35972561
 
 d Force =-0.1252439E+00[-0.274E+00, 0.231E-01]  d Energy =-0.1255257E+00 0.282E-03
 d Force =-0.1064236E+02[-0.134E+02,-0.784E+01]  d Ewald  =-0.1064371E+02 0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1214


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.376316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.977628 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5291: real time    0.6177
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36883.97 KBytes
  max/ min on nodes  :       4645.97       4577.77

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7985: real time   16.1578


--------------------------------------- Iteration    803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0756
    SETDIJ:  cpu time    0.0257: real time    0.0276
     EDDAV:  cpu time    3.6976: real time    3.6979
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8291: real time    3.8659

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1976737E+00  (-0.5059304E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5642265 magnetization 

  free energy =  -0.143917864109E+04  energy without entropy=  -0.143911795052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0258
     EDDAV:  cpu time    3.6218: real time    3.6221
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7508: real time    3.7896

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9679752E-02  (-0.1083531E-01)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5590750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.0704  2.0704  1.9050  1.5853  1.5853  1.5999  1.4643  1.4643  1.0681  1.0681
  0.9345  0.9345  0.8674  0.8674  0.8515  0.6994  0.6994  0.6270  0.6270  0.4576
  0.4576  0.2996  0.2996  0.5028  0.5028  0.5309  0.5309  0.4048  0.4048  0.4519
  0.4519  0.3051  0.3444  0.3444  0.3850  0.3850  0.3674  0.3674  0.4082

  free energy =  -0.143918832084E+04  energy without entropy=  -0.143912794522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0734
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.4752: real time    3.4764
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6148: real time    3.6439

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3688098E-03  (-0.5969289E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5616519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.1225  2.1019  2.1019  1.9115  1.6053  1.4024  1.2069  1.2069  0.9322  0.9322
  0.8046  0.8046  0.8187  0.6608  0.6608  0.6781  0.6781  0.4506  0.4506  0.4992
  0.4992  0.4112  0.4112  0.3311  0.3311  0.4945  0.4945  0.3091  0.3263  0.3263
  0.3754  0.3754  0.4378  0.4378  0.3715

  free energy =  -0.143918868965E+04  energy without entropy=  -0.143912820900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    803(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0766
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3141: real time    2.3143
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3742: real time    2.4200

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4335961E-05  (-0.7228800E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.5616519 magnetization 

  free energy =  -0.143918869399E+04  energy without entropy=  -0.143912830008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.64743-17191.16011-17042.85371  -175.57192  -286.59564  -225.45428
  Hartree  2417.02901  2604.87167  2655.36159  -148.68981  -298.56834  -163.83286
  E(xc)   -3988.07148 -3988.10992 -3987.68405    -0.69492    -0.44716     2.12960
  Local    2596.56728  2280.64236  2079.39667   325.00447   592.37920   373.72174
  n-local -2665.72874 -2665.72874 -2665.72874     0.00000     0.00000     0.00000
  augment  1410.39035  1410.39035  1410.39035     0.00000     0.00000     0.00000
  Kinetic 10491.79497 10477.40293 10489.88422    -1.16846    -3.72035    13.10522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.29753   -47.32293   -36.86515    -1.12064     3.04772    -0.33059
  in kB     -20.81174   -33.61623   -26.18746    -0.79606     2.16497    -0.23483
  external pressure =      -26.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -8.24 kB
  Total+kin.     0.393     -14.435     -10.669       0.195       2.867       2.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.18869399 eV

  energy  without entropy=    -1439.12830008  energy(sigma->0) =    -1439.16856269
 
 d Force =-0.1872167E+00[-0.335E+00,-0.397E-01]  d Energy =-0.1876217E+00 0.405E-03
 d Force =-0.1282914E+02[-0.156E+02,-0.101E+02]  d Ewald  =-0.1283050E+02 0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.188694  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.790007 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.6500
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36890.86 KBytes
  max/ min on nodes  :       4647.38       4577.34

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5239: real time   15.8934


--------------------------------------- Iteration    804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0957
    SETDIJ:  cpu time    0.0253: real time    0.0262
     EDDAV:  cpu time    3.6618: real time    3.6621
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8482

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2578498E+00  (-0.6123939E-02)
 number of electron     895.9999809 magnetization 
 augmentation part      199.5680298 magnetization 

  free energy =  -0.143893083984E+04  energy without entropy=  -0.143886407129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0680
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6480: real time    3.6484
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8107

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1117357E-01  (-0.1196627E-01)
 number of electron     895.9999808 magnetization 
 augmentation part      199.5676338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1732  2.1732  1.9705  1.9393  1.5949  1.4358  1.2539  1.2539  0.9559  0.9559
  0.8253  0.8253  0.7063  0.7063  0.7772  0.7772  0.6884  0.5952  0.5952  0.4744
  0.4744  0.4213  0.4213  0.2633  0.3337  0.3337  0.4729  0.4729  0.3092  0.3302
  0.3584  0.3584  0.4899  0.4763  0.3682  0.4185  0.4185

  free energy =  -0.143894201340E+04  energy without entropy=  -0.143887538349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0693
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4885: real time    3.4892
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6266: real time    3.6516

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3895312E-03  (-0.6866896E-03)
 number of electron     895.9999808 magnetization 
 augmentation part      199.5685802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.1728  2.1728  1.9548  1.9548  1.6492  1.4169  1.2569  1.2569  0.9626  0.9626
  0.7927  0.7927  0.8334  0.8334  0.7794  0.7794  0.7030  0.6577  0.6577  0.4602
  0.4602  0.4213  0.4213  0.4850  0.4850  0.4912  0.4912  0.2817  0.2870  0.3747
  0.3747  0.3459  0.3459  0.3460  0.3460  0.4364  0.3954  0.3612

  free energy =  -0.143894240293E+04  energy without entropy=  -0.143887549849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    804(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0754
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3842: real time    2.3844
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4471: real time    2.4871

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4265613E-04  (-0.7572713E-04)
 number of electron     895.9999808 magnetization 
 augmentation part      199.5685802 magnetization 

  free energy =  -0.143894244559E+04  energy without entropy=  -0.143887557074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17294.78653-17197.60159-17042.38518  -176.34622  -291.10254  -234.71153
  Hartree  2435.74266  2603.00008  2653.44965  -151.16482  -301.59273  -168.41003
  E(xc)   -3988.29046 -3988.15356 -3987.96465    -0.84677    -0.37112     2.20587
  Local    2557.25869  2289.17574  2082.02504   329.41835   600.13188   386.74164
  n-local -2665.89735 -2665.89735 -2665.89735     0.00000     0.00000     0.00000
  augment  1410.31378  1410.31378  1410.31378     0.00000     0.00000     0.00000
  Kinetic 10492.71334 10478.00314 10490.45529    -1.81551    -4.13196    13.19644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.57736   -46.79124   -35.63489    -0.75497     2.93352    -0.97761
  in kB     -20.30016   -33.23854   -25.31354    -0.53630     2.08385    -0.69446
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.66 kB
  Total+kin.     1.144     -14.324      -9.810       0.249       2.766       1.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.94244559 eV

  energy  without entropy=    -1438.87557074  energy(sigma->0) =    -1438.92015397
 
 d Force =-0.2457621E+00[-0.392E+00,-0.991E-01]  d Energy =-0.2462484E+00 0.486E-03
 d Force =-0.1488652E+02[-0.176E+02,-0.121E+02]  d Ewald  =-0.1488786E+02 0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.942446  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.543758 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5310: real time    0.6462
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36891.70 KBytes
  max/ min on nodes  :       4645.12       4576.64

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5977: real time   15.9970


--------------------------------------- Iteration    805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0748
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6995: real time    3.6998
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8290: real time    3.8645

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3124342E+00  (-0.6321616E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5819349 magnetization 

  free energy =  -0.143862996876E+04  energy without entropy=  -0.143856000207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0880
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6480: real time    3.6484
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7797: real time    3.8322

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1124829E-01  (-0.1188711E-01)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5786052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1808  2.0056  2.0056  1.6470  1.6470  1.3008  1.2639  1.2639  0.9377  0.9377
  0.8225  0.8225  0.7356  0.7356  0.7476  0.7476  0.6047  0.6047  0.4486  0.4486
  0.3954  0.3954  0.3057  0.3057  0.2910  0.4864  0.4325  0.4325  0.4600  0.3830
  0.3830  0.3359  0.3741  0.3741  0.3817

  free energy =  -0.143864121705E+04  energy without entropy=  -0.143857144505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4678: real time    3.4681
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5969: real time    3.6328

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4430860E-03  (-0.6618722E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5788825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1950  2.0057  2.0057  1.6632  1.4177  1.4177  1.3361  1.3361  0.9663  0.9663
  0.8870  0.8870  0.7479  0.7479  0.7751  0.7135  0.7135  0.5807  0.4395  0.4395
  0.5032  0.5032  0.3124  0.3124  0.2864  0.3956  0.3956  0.4326  0.4326  0.3784
  0.3784  0.4362  0.3935  0.3659  0.3659  0.3490

  free energy =  -0.143864166014E+04  energy without entropy=  -0.143857187993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    805(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0738
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3699: real time    2.3701
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4332: real time    2.4713

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3915640E-04  (-0.8090779E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5788825 magnetization 

  free energy =  -0.143864169929E+04  energy without entropy=  -0.143857195681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0360: real time    0.0359
    FORNL :  cpu time    0.5524: real time    0.5539
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.47826-17202.96877-17041.54634  -177.74702  -296.87404  -244.59137
  Hartree  2454.75707  2601.87617  2651.65713  -154.31615  -305.24821  -173.44232
  E(xc)   -3988.55013 -3988.25174 -3988.29794    -1.00393    -0.30356     2.25513
  Local    2517.38147  2295.98141  2084.39116   335.13390   609.65870   400.93946
  n-local -2666.20583 -2666.20583 -2666.20583     0.00000     0.00000     0.00000
  augment  1410.23545  1410.23545  1410.23545     0.00000     0.00000     0.00000
  Kinetic 10493.82165 10479.00705 10491.13507    -2.40800    -4.41408    13.30048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.67006   -45.95774   -34.26279    -0.34119     2.81881    -1.53862
  in kB     -19.65565   -32.64646   -24.33885    -0.24237     2.00237    -1.09297
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -6.94 kB
  Total+kin.     2.007     -14.017      -8.809       0.322       2.669       1.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.64169929 eV

  energy  without entropy=    -1438.57195681  energy(sigma->0) =    -1438.61845180
 
 d Force =-0.3002511E+00[-0.446E+00,-0.154E+00]  d Energy =-0.3007463E+00 0.495E-03
 d Force =-0.1677826E+02[-0.195E+02,-0.141E+02]  d Ewald  =-0.1677955E+02 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1713


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.641699  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.243012 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5254: real time    0.6243
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36889.31 KBytes
  max/ min on nodes  :       4645.41       4577.06

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5658: real time   15.9983


--------------------------------------- Iteration    806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0666
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7650: real time    3.7653
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8937: real time    3.9208

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3627108E+00  (-0.7651508E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.5935362 magnetization 

  free energy =  -0.143827894935E+04  energy without entropy=  -0.143820884908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0660: real time    0.1000
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6412: real time    3.6416
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8010: real time    3.8358

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1153787E-01  (-0.1220447E-01)
 number of electron     896.0000094 magnetization 
 augmentation part      199.5901762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.3022  2.0017  2.0017  1.7854  1.5289  1.5289  1.4025  1.4025  1.0919  1.0919
  0.8804  0.8804  0.7038  0.7038  0.7445  0.7445  0.6656  0.6656  0.5949  0.5949
  0.4656  0.4656  0.2439  0.3006  0.3006  0.4382  0.4382  0.4610  0.4610  0.3802
  0.3802  0.3313  0.3313  0.3809  0.3809  0.3841  0.3841  0.4221

  free energy =  -0.143829048722E+04  energy without entropy=  -0.143822031203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4040: real time    3.4044
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5336: real time    3.5685

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5347733E-03  (-0.6477448E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.5908625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2881  2.0167  2.0167  1.7998  1.5594  1.5594  1.3838  1.3838  1.1227  1.1227
  0.8770  0.8770  0.8141  0.8141  0.6643  0.6643  0.6552  0.6552  0.6698  0.6698
  0.4661  0.4661  0.2379  0.4243  0.4243  0.2937  0.2937  0.4599  0.4599  0.3299
  0.3299  0.3619  0.3619  0.4444  0.4444  0.4138  0.4138  0.3893  0.3893

  free energy =  -0.143829102199E+04  energy without entropy=  -0.143822100344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    806(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0819
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4102: real time    2.4104
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4925: real time    2.5205

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5131399E-04  (-0.7322531E-04)
 number of electron     896.0000094 magnetization 
 augmentation part      199.5908625 magnetization 

  free energy =  -0.143829107331E+04  energy without entropy=  -0.143822102315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.87697-17207.24140-17040.40399  -179.69643  -303.96676  -254.98192
  Hartree  2474.31996  2601.53896  2650.30157  -157.73097  -309.93525  -179.16355
  E(xc)   -3988.84872 -3988.40798 -3988.68134    -1.16196    -0.24612     2.27300
  Local    2476.86008  2301.00285  2086.25088   341.64247   621.42157   416.45057
  n-local -2666.67121 -2666.67121 -2666.67121     0.00000     0.00000     0.00000
  augment  1410.13698  1410.13698  1410.13698     0.00000     0.00000     0.00000
  Kinetic 10495.10499 10480.41622 10491.93829    -2.94593    -4.60241    13.40571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.60638   -44.85706   -32.76031     0.10717     2.67103    -2.01619
  in kB     -18.90006   -31.86458   -23.27155     0.07613     1.89739    -1.43222
  external pressure =      -24.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.08 kB
  Total+kin.     2.956     -13.534      -7.672       0.408       2.554       1.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.29107331 eV

  energy  without entropy=    -1438.22102315  energy(sigma->0) =    -1438.26772325
 
 d Force =-0.3503370E+00[-0.496E+00,-0.205E+00]  d Energy =-0.3506260E+00 0.289E-03
 d Force =-0.1847015E+02[-0.211E+02,-0.158E+02]  d Ewald  =-0.1847131E+02 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.291073  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.892386 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5356: real time    0.6183
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36891.56 KBytes
  max/ min on nodes  :       4644.42       4576.36

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6965: real time   15.9787


--------------------------------------- Iteration    807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7232: real time    3.7235
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.8817

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4094371E+00  (-0.8986999E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.6067439 magnetization 

  free energy =  -0.143788158487E+04  energy without entropy=  -0.143781201969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0767
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6445: real time    3.6448
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7850: real time    3.8158

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1286471E-01  (-0.1362770E-01)
 number of electron     896.0000049 magnetization 
 augmentation part      199.6051702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.2386  2.0588  2.0588  1.6037  1.6037  1.6238  1.3709  1.0900  1.0900  0.8947
  0.8947  0.8859  0.7255  0.7255  0.7552  0.5776  0.5776  0.6217  0.2481  0.2891
  0.2891  0.4791  0.4791  0.5204  0.5204  0.4079  0.4079  0.4428  0.4428  0.4473
  0.4473  0.3394  0.3394  0.3707  0.3707  0.3617

  free energy =  -0.143789444958E+04  energy without entropy=  -0.143782481876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0908
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4951: real time    3.4954
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6408: real time    3.6805

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6371283E-03  (-0.7713243E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      199.6036812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.2414  2.0839  2.0839  1.6206  1.6206  1.5577  1.4644  1.1003  1.1003  0.9458
  0.9458  0.8861  0.7163  0.7163  0.7488  0.6458  0.6458  0.6234  0.4989  0.4989
  0.2865  0.2865  0.2619  0.4779  0.4779  0.4346  0.4346  0.4285  0.4285  0.4731
  0.3314  0.3314  0.4130  0.4130  0.4089  0.3520  0.3520

  free energy =  -0.143789508670E+04  energy without entropy=  -0.143782565123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    807(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0844
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4050: real time    2.4052
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4884: real time    2.5179

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.6286542E-04  (-0.8996370E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      199.6036812 magnetization 

  free energy =  -0.143789514957E+04  energy without entropy=  -0.143782563967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.12983-17210.40507-17039.05422  -182.10165  -312.41129  -265.74607
  Hartree  2494.14798  2601.91357  2649.37425  -161.63452  -315.23119  -185.22611
  E(xc)   -3989.19212 -3988.62991 -3989.12337    -1.32047    -0.20128     2.26279
  Local    2436.01541  2304.21382  2087.62372   349.02007   635.00893   432.79672
  n-local -2667.20469 -2667.20469 -2667.20469     0.00000     0.00000     0.00000
  augment  1409.99224  1409.99224  1409.99224     0.00000     0.00000     0.00000
  Kinetic 10496.48796 10482.16911 10492.84919    -3.41896    -4.68717    13.49985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.51453   -43.58240   -31.17436     0.54447     2.47799    -2.41282
  in kB     -18.12446   -30.95912   -22.14496     0.38677     1.76026    -1.71397
  external pressure =      -23.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.16 kB
  Total+kin.     3.893     -12.938      -6.430       0.477       2.413       1.025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.89514957 eV

  energy  without entropy=    -1437.82563967  energy(sigma->0) =    -1437.87197960
 
 d Force =-0.3955960E+00[-0.540E+00,-0.251E+00]  d Energy =-0.3959237E+00 0.328E-03
 d Force =-0.1993236E+02[-0.225E+02,-0.173E+02]  d Ewald  =-0.1993338E+02 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1211


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.895150  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.496462 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5454: real time    0.6123
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36889.17 KBytes
  max/ min on nodes  :       4644.28       4578.05

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7360: real time   16.0329


--------------------------------------- Iteration    808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0864
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.7397: real time    3.7400
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8728: real time    3.9181

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4479741E+00  (-0.7291952E-02)
 number of electron     895.9999910 magnetization 
 augmentation part      199.6196449 magnetization 

  free energy =  -0.143744711263E+04  energy without entropy=  -0.143737696122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0759
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6413: real time    3.6416
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.8150

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1114160E-01  (-0.1188431E-01)
 number of electron     895.9999910 magnetization 
 augmentation part      199.6205676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1747  2.1311  2.1311  1.5861  1.5861  1.6064  1.4640  1.1946  1.1946  1.0049
  1.0049  0.9601  0.7266  0.7266  0.7637  0.7637  0.6650  0.6650  0.5542  0.5542
  0.2250  0.5620  0.2785  0.2785  0.4830  0.4830  0.4425  0.4425  0.4856  0.4252
  0.4252  0.3569  0.3569  0.4173  0.4173  0.3189  0.3607  0.3607  0.3616

  free energy =  -0.143745825423E+04  energy without entropy=  -0.143738852783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0813
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4760: real time    3.4767
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    3.6023: real time    3.6508

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5380121E-03  (-0.6281930E-03)
 number of electron     895.9999910 magnetization 
 augmentation part      199.6195531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.1953  2.1523  1.7394  1.6233  1.6233  1.1903  1.1903  1.1279  1.1279  0.9962
  0.9962  0.6633  0.6633  0.7243  0.7243  0.7481  0.5582  0.5582  0.5081  0.5081
  0.2271  0.4708  0.4708  0.4875  0.4798  0.4798  0.4157  0.4157  0.3676  0.3676
  0.3171  0.3171  0.3696  0.2817  0.2817

  free energy =  -0.143745879224E+04  energy without entropy=  -0.143738896635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    808(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0755
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3744: real time    2.3746
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4476: real time    2.4776

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6000184E-04  (-0.7369064E-04)
 number of electron     895.9999910 magnetization 
 augmentation part      199.6195531 magnetization 

  free energy =  -0.143745885224E+04  energy without entropy=  -0.143738927949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.37119-17212.45660-17037.62056  -184.85743  -322.20684  -276.72647
  Hartree  2514.60904  2603.33988  2648.24769  -165.68663  -321.42898  -191.73349
  E(xc)   -3989.55623 -3988.90085 -3989.60875    -1.47878    -0.16368     2.22404
  Local    2394.75569  2305.43253  2089.34591   356.83075   650.73704   449.92366
  n-local -2667.85160 -2667.85160 -2667.85160     0.00000     0.00000     0.00000
  augment  1409.84149  1409.84149  1409.84149     0.00000     0.00000     0.00000
  Kinetic 10497.96071 10484.24849 10493.91875    -3.81640    -4.73566    13.56721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.24357   -41.97814   -29.35855     0.99151     2.20188    -2.74504
  in kB     -17.22162   -29.81952   -20.85509     0.70433     1.56412    -1.94996
  external pressure =      -22.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -4.06 kB
  Total+kin.     4.923     -12.115      -4.980       0.547       2.219       0.741


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45885224 eV

  energy  without entropy=    -1437.38927949  energy(sigma->0) =    -1437.43566133
 
 d Force =-0.4359278E+00[-0.580E+00,-0.292E+00]  d Energy =-0.4362973E+00 0.370E-03
 d Force =-0.2114001E+02[-0.237E+02,-0.186E+02]  d Ewald  =-0.2114084E+02 0.830E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1288


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.458852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.060165 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5238: real time    0.6685
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36884.25 KBytes
  max/ min on nodes  :       4642.59       4577.34

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.6239: real time   16.0612


--------------------------------------- Iteration    809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1123
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7527: real time    3.7530
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8817: real time    3.9545

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4835371E+00  (-0.7693494E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6394240 magnetization 

  free energy =  -0.143697525514E+04  energy without entropy=  -0.143690318492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0720
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6566: real time    3.6604
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7873: real time    3.8269

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1137511E-01  (-0.1206103E-01)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6383459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.1978  2.0638  2.0375  1.5642  1.5642  1.1781  1.1781  1.2440  1.2440  1.0688
  1.0688  0.7529  0.7529  0.7484  0.6644  0.6644  0.6238  0.6238  0.5804  0.5804
  0.2353  0.2353  0.4692  0.4692  0.3288  0.3324  0.3324  0.3566  0.3566  0.4163
  0.4163  0.4640  0.4640  0.4956  0.4277  0.4277  0.4364

  free energy =  -0.143698663025E+04  energy without entropy=  -0.143691480233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0829
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4785: real time    3.4788
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6228: real time    3.6556

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5155413E-03  (-0.6324914E-03)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6381549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.2011  2.0788  2.0788  1.5735  1.5735  1.2485  1.2485  1.1687  1.1687  1.0868
  1.0868  0.7625  0.7625  0.6660  0.6660  0.7480  0.6539  0.6539  0.6071  0.6071
  0.2298  0.2298  0.4757  0.4757  0.4345  0.4345  0.3355  0.3355  0.3323  0.3843
  0.3843  0.4824  0.4824  0.4767  0.4089  0.4089  0.4153  0.4153

  free energy =  -0.143698714579E+04  energy without entropy=  -0.143691504241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    809(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0787
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3151: real time    2.3152
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3872: real time    2.4209

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3982814E-04  (-0.6819147E-04)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6381549 magnetization 

  free energy =  -0.143698718562E+04  energy without entropy=  -0.143691508079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0594
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5542: real time    0.5544
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0096: real time    0.0096
    OFIELD:  cpu time    0.0003: real time    0.0047
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.72096-17213.40296-17036.25263  -187.84634  -333.31941  -287.75085
  Hartree  2535.34322  2605.17768  2647.36027  -170.04509  -328.33752  -198.57671
  E(xc)   -3989.93439 -3989.21294 -3990.12530    -1.62938    -0.13457     2.16261
  Local    2353.53835  2305.32280  2091.07796   365.12237   668.38317   467.61964
  n-local -2668.65729 -2668.65729 -2668.65729     0.00000     0.00000     0.00000
  augment  1409.70264  1409.70264  1409.70264     0.00000     0.00000     0.00000
  Kinetic 10499.51855 10486.58645 10495.19594    -4.14142    -4.75539    13.55820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.84137   -40.11509   -27.32987     1.46014     1.83628    -2.98711
  in kB     -16.22556   -28.49609   -19.41400     1.03722     1.30441    -2.12192
  external pressure =      -21.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -2.81 kB
  Total+kin.     6.007     -11.110      -3.334       0.630       1.967       0.478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.98718562 eV

  energy  without entropy=    -1436.91508079  energy(sigma->0) =    -1436.96315067
 
 d Force =-0.4714886E+00[-0.615E+00,-0.328E+00]  d Energy =-0.4716666E+00 0.178E-03
 d Force =-0.2207154E+02[-0.246E+02,-0.196E+02]  d Ewald  =-0.2207214E+02 0.597E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1375


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.987186  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.588498 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5385: real time    0.6543
    FEWALD:  cpu time    0.0079: real time    0.0135

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4642.45       4576.78

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.6331: real time   16.0834


--------------------------------------- Iteration    810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.2612
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7819: real time    3.7823
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9123: real time    4.1356

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5150767E+00  (-0.9276708E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6614149 magnetization 

  free energy =  -0.143647206906E+04  energy without entropy=  -0.143639500245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.5994: real time    3.5999
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0605: real time    0.0623
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7411: real time    3.7678

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1220059E-01  (-0.1292895E-01)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6565212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.2260  2.0821  2.0821  1.6571  1.4871  1.4871  1.1169  1.1169  0.9933  0.9302
  0.9302  0.7670  0.7670  0.6525  0.6525  0.6602  0.6202  0.4952  0.4952  0.2194
  0.4836  0.4836  0.5264  0.5264  0.4342  0.4342  0.2717  0.4090  0.4090  0.4227
  0.3730  0.3730  0.3177  0.3177  0.3477

  free energy =  -0.143648426965E+04  energy without entropy=  -0.143640729060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0727
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4416: real time    3.4420
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0626
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5738: real time    3.6119

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5622522E-03  (-0.7092940E-03)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6587422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2356  2.0515  2.0515  1.6485  1.4942  1.4942  1.1914  1.0040  1.0040  1.0468
  1.0468  0.7733  0.7733  0.6985  0.6985  0.6306  0.6306  0.6182  0.6182  0.4943
  0.4943  0.4575  0.4575  0.2321  0.2321  0.4512  0.4512  0.3890  0.3890  0.3172
  0.3172  0.3509  0.3509  0.3874  0.4118  0.4118

  free energy =  -0.143648483190E+04  energy without entropy=  -0.143640796997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    810(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0752
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3479: real time    2.3481
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4193: real time    2.4511

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.6159386E-04  (-0.8224704E-04)
 number of electron     895.9999795 magnetization 
 augmentation part      199.6587422 magnetization 

  free energy =  -0.143648489350E+04  energy without entropy=  -0.143640798283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5645: real time    0.5649
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.28430-17213.26495-17035.11918  -190.94274  -345.68057  -298.63742
  Hartree  2556.16055  2607.59078  2646.24924  -174.45316  -336.13940  -205.51301
  E(xc)   -3990.32992 -3989.57227 -3990.67858    -1.76657    -0.11095     2.08053
  Local    2312.56157  2303.63865  2093.29481   373.50513   688.07670   485.43534
  n-local -2669.55936 -2669.55936 -2669.55936     0.00000     0.00000     0.00000
  augment  1409.54573  1409.54573  1409.54573     0.00000     0.00000     0.00000
  Kinetic 10501.12449 10489.12505 10496.70647    -4.40668    -4.77258    13.45104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.41273   -38.12785   -25.19235     1.93599     1.37320    -3.18352
  in kB     -15.21071   -27.08443   -17.89560     1.37525     0.97546    -2.26144
  external pressure =      -20.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -1.51 kB
  Total+kin.     7.068     -10.014      -1.569       0.720       1.653       0.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.48489350 eV

  energy  without entropy=    -1436.40798283  energy(sigma->0) =    -1436.45925661
 
 d Force =-0.5024076E+00[-0.646E+00,-0.359E+00]  d Energy =-0.5022921E+00-0.115E-03
 d Force =-0.2270806E+02[-0.252E+02,-0.203E+02]  d Ewald  =-0.2270841E+02 0.353E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1296


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.484893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.086206 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5357: real time    0.7076
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4641.47       4574.25

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.6294: real time   16.2476


--------------------------------------- Iteration    811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0909
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8381: real time    3.8385
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9697: real time    4.0218

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5432026E+00  (-0.1197546E-01)
 number of electron     895.9999718 magnetization 
 augmentation part      199.6794005 magnetization 

  free energy =  -0.143594162927E+04  energy without entropy=  -0.143585751045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0815
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5944: real time    3.5948
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0623: real time    0.0626
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7416: real time    3.7741

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1397707E-01  (-0.1465155E-01)
 number of electron     895.9999718 magnetization 
 augmentation part      199.6763705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2460  2.0747  2.0747  1.7463  1.4565  1.4565  1.3096  1.1528  1.1528  0.9685
  0.9685  0.8243  0.8243  0.8223  0.8223  0.6507  0.6507  0.5926  0.5926  0.4947
  0.4947  0.2324  0.2324  0.4779  0.4779  0.2637  0.4342  0.4342  0.4206  0.4206
  0.4505  0.4505  0.3293  0.3475  0.3475  0.4468  0.3974  0.3974

  free energy =  -0.143595560634E+04  energy without entropy=  -0.143587158283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0832
    SETDIJ:  cpu time    0.0248: real time    0.0259
     EDDAV:  cpu time    3.4759: real time    3.4769
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6243: real time    3.6583

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6654042E-03  (-0.7974244E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.6778119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.2741  2.0360  2.0360  1.7291  1.4629  1.4629  1.1857  1.1857  1.2635  1.2635
  0.8991  0.8991  0.8199  0.8199  0.7417  0.7417  0.7186  0.4931  0.4931  0.6004
  0.6004  0.2286  0.2286  0.5273  0.5273  0.2593  0.3859  0.3859  0.4326  0.4326
  0.3238  0.3535  0.3535  0.4606  0.4606  0.4190  0.4190  0.3973  0.3973

  free energy =  -0.143595627174E+04  energy without entropy=  -0.143587218327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    811(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4940: real time    2.4943
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.5671: real time    2.5905

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.7624402E-04  (-0.9797831E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.6778119 magnetization 

  free energy =  -0.143595634799E+04  energy without entropy=  -0.143587235225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0564
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0638: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.15208-17212.07625-17034.40415  -194.01518  -359.18439  -309.20377
  Hartree  2576.56656  2610.75649  2644.93564  -178.68388  -344.65397  -212.69313
  E(xc)   -3990.74562 -3989.97529 -3991.27491    -1.88952    -0.09508     1.97752
  Local    2272.35312  2300.20884  2096.03784   381.58635   709.55017   503.36303
  n-local -2670.54232 -2670.54232 -2670.54232     0.00000     0.00000     0.00000
  augment  1409.35197  1409.35197  1409.35197     0.00000     0.00000     0.00000
  Kinetic 10502.73191 10491.75366 10498.49676    -4.61403    -4.77881    13.21973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.06795   -36.15438   -23.03063     2.38374     0.83792    -3.33662
  in kB     -14.25543   -25.68256   -16.36000     1.69331     0.59522    -2.37020
  external pressure =      -18.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     -0.21 kB
  Total+kin.     8.027      -8.921       0.252       0.795       1.294      -0.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.95634799 eV

  energy  without entropy=    -1435.87235225  energy(sigma->0) =    -1435.92834941
 
 d Force =-0.5285310E+00[-0.672E+00,-0.385E+00]  d Energy =-0.5285455E+00 0.145E-04
 d Force =-0.2303583E+02[-0.254E+02,-0.206E+02]  d Ewald  =-0.2303594E+02 0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0067
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.956348  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.557661 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5257: real time    0.6261
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4641.89       4571.86

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.8522: real time   16.1729


--------------------------------------- Iteration    812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0712
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7569: real time    3.7572
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8889: real time    3.9209

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5619608E+00  (-0.9177797E-02)
 number of electron     895.9999643 magnetization 
 augmentation part      199.6991357 magnetization 

  free energy =  -0.143539431093E+04  energy without entropy=  -0.143530214131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0689
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.5930: real time    3.5933
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0072: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7246: real time    3.7588

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1138858E-01  (-0.1210887E-01)
 number of electron     895.9999643 magnetization 
 augmentation part      199.6981224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.1984  2.1204  2.1204  1.7475  1.7475  1.4679  1.1792  1.1792  0.9964  0.9964
  0.9319  0.9319  0.8417  0.6470  0.6470  0.5662  0.5662  0.5925  0.5925  0.2395
  0.2395  0.4138  0.4138  0.4954  0.4954  0.5054  0.4020  0.4020  0.2982  0.3927
  0.3927  0.3627  0.3627  0.3327  0.4181  0.4035

  free energy =  -0.143540569952E+04  energy without entropy=  -0.143531328610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0742
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.4267: real time    3.4272
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5606: real time    3.5983

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5165066E-03  (-0.6515219E-03)
 number of electron     895.9999643 magnetization 
 augmentation part      199.6988543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.1982  2.1207  2.1207  1.7551  1.7551  1.3660  1.2135  1.2135  1.1211  1.0380
  0.9296  0.9296  0.6950  0.6950  0.7487  0.6272  0.6272  0.5734  0.5734  0.2316
  0.2316  0.4311  0.4311  0.4033  0.4033  0.4621  0.4621  0.4515  0.3255  0.3255
  0.3571  0.3571  0.4195  0.4195  0.4034  0.3769  0.3769

  free energy =  -0.143540621602E+04  energy without entropy=  -0.143531404485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    812(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4155: real time    2.4157
       DOS:  cpu time    0.0019: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.4785: real time    2.5138

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4244375E-04  (-0.7471587E-04)
 number of electron     895.9999643 magnetization 
 augmentation part      199.6988543 magnetization 

  free energy =  -0.143540625847E+04  energy without entropy=  -0.143531390590E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0355: real time    0.0356
    FORNL :  cpu time    0.5564: real time    0.5565
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.40516-17209.88564-17034.29761  -196.93006  -373.68891  -319.27301
  Hartree  2596.75649  2614.16165  2643.63687  -182.72343  -353.89120  -219.81522
  E(xc)   -3991.16671 -3990.40732 -3991.88910    -1.99289    -0.08642     1.86200
  Local    2232.87189  2295.70230  2099.36846   389.23062   732.68760   520.95149
  n-local -2671.62273 -2671.62273 -2671.62273     0.00000     0.00000     0.00000
  augment  1409.15358  1409.15358  1409.15358     0.00000     0.00000     0.00000
  Kinetic 10504.36249 10494.43512 10500.53506    -4.77564    -4.77542    12.80925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.68162   -34.09450   -20.74694     2.80861     0.24565    -3.46549
  in kB     -13.27064   -24.21931   -14.73776     1.99512     0.17450    -2.46174
  external pressure =      -17.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      1.14 kB
  Total+kin.     8.972      -7.754       2.194       0.863       0.900      -0.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.40625847 eV

  energy  without entropy=    -1435.31390590  energy(sigma->0) =    -1435.37547428
 
 d Force =-0.5497617E+00[-0.693E+00,-0.406E+00]  d Energy =-0.5500895E+00 0.328E-03
 d Force =-0.2304450E+02[-0.254E+02,-0.207E+02]  d Ewald  =-0.2304437E+02-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1274


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0070
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.406258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.007571 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5313: real time    0.5986
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4640.91       4565.67

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6133: real time   15.9101


--------------------------------------- Iteration    813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0746
    SETDIJ:  cpu time    0.0241: real time    0.0241
     EDDAV:  cpu time    3.7891: real time    3.7895
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9205: real time    3.9548

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5763317E+00  (-0.7190860E-02)
 number of electron     895.9999649 magnetization 
 augmentation part      199.7203847 magnetization 

  free energy =  -0.143482988435E+04  energy without entropy=  -0.143472927120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0838
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6103: real time    3.6107
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7610: real time    3.7917

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9746979E-02  (-0.1048571E-01)
 number of electron     895.9999649 magnetization 
 augmentation part      199.7203477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.1788  2.0623  2.0623  2.0097  1.4659  1.4066  1.4066  1.2359  1.2359  0.9564
  0.9564  0.8487  0.8487  0.8786  0.8786  0.5811  0.5811  0.1926  0.1926  0.5597
  0.5597  0.5884  0.5744  0.5744  0.3712  0.3712  0.2748  0.3865  0.3865  0.4396
  0.4396  0.4343  0.4343  0.3369  0.4112  0.4112  0.3653  0.3653  0.4137

  free energy =  -0.143483963133E+04  energy without entropy=  -0.143473923232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0758
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3927: real time    3.3935
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5389: real time    3.5651

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4439235E-03  (-0.5467265E-03)
 number of electron     895.9999649 magnetization 
 augmentation part      199.7205943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1482  2.1482  2.0650  2.0203  1.4831  1.4831  1.1700  1.1700  0.9994  0.9994
  0.8133  0.8133  0.6706  0.6706  0.6947  0.1905  0.1905  0.5723  0.5723  0.5179
  0.5179  0.5636  0.4004  0.4004  0.4277  0.4277  0.5010  0.5010  0.3154  0.3154
  0.4302  0.4302  0.3674  0.3674  0.3485

  free energy =  -0.143484007525E+04  energy without entropy=  -0.143473983459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    813(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0742: real time    0.1211
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2188: real time    2.2191
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3203: real time    2.3677

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4537169E-04  (-0.6057218E-04)
 number of electron     895.9999649 magnetization 
 augmentation part      199.7205943 magnetization 

  free energy =  -0.143484012063E+04  energy without entropy=  -0.143473983400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.11458-17206.75666-17034.99091  -199.55338  -389.01740  -328.67884
  Hartree  2616.61212  2618.09655  2642.02244  -186.46739  -363.60164  -226.84934
  E(xc)   -3991.58508 -3990.85612 -3992.50678    -2.07396    -0.08509     1.73654
  Local    2194.31395  2289.95071  2103.81420   396.20911   757.07547   537.98816
  n-local -2672.80866 -2672.80866 -2672.80866     0.00000     0.00000     0.00000
  augment  1408.97171  1408.97171  1408.97171     0.00000     0.00000     0.00000
  Kinetic 10506.00745 10497.11843 10502.81209    -4.88621    -4.74408    12.19122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.23457   -31.91552   -18.31738     3.22817    -0.37274    -3.61227
  in kB     -12.24272   -22.67145   -13.01190     2.29315    -0.26478    -2.56600
  external pressure =      -15.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      2.57 kB
  Total+kin.     9.919      -6.486       4.269       0.941       0.491      -0.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84012063 eV

  energy  without entropy=    -1434.73983400  energy(sigma->0) =    -1434.80669175
 
 d Force =-0.5658793E+00[-0.709E+00,-0.423E+00]  d Energy =-0.5661378E+00 0.259E-03
 d Force =-0.2272647E+02[-0.250E+02,-0.205E+02]  d Ewald  =-0.2272615E+02-0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0072
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.840121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.441433 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5249: real time    0.6765
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4638.23       4563.84

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4860: real time   15.8934


--------------------------------------- Iteration    814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7855: real time    3.7858
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9158: real time    3.9440

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5850035E+00  (-0.6572013E-02)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7463846 magnetization 

  free energy =  -0.143425507176E+04  energy without entropy=  -0.143414931341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6032: real time    3.6036
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7336: real time    3.7688

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8440458E-02  (-0.9131029E-02)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7440142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1685  2.1685  1.9435  1.9435  1.5801  1.5801  1.1784  1.1784  1.0533  1.0533
  0.8198  0.8198  0.8223  0.8223  0.6263  0.6263  0.6662  0.5937  0.5937  0.1975
  0.1975  0.5334  0.5334  0.3978  0.3978  0.4419  0.4419  0.3500  0.3500  0.3247
  0.3247  0.4381  0.4381  0.4147  0.4147  0.3796  0.3796

  free energy =  -0.143426351221E+04  energy without entropy=  -0.143415768960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3733: real time    3.3736
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5040: real time    3.5367

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3906269E-03  (-0.5232114E-03)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7443258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.1712  2.1712  2.0108  1.8055  1.6077  1.6077  1.1731  1.1731  1.0479  1.0479
  0.9462  0.9462  0.8242  0.8242  0.6390  0.6390  0.6630  0.5869  0.5869  0.1948
  0.1948  0.4361  0.4361  0.5278  0.5278  0.3842  0.3842  0.3238  0.3238  0.4376
  0.4376  0.3568  0.3568  0.4578  0.4376  0.4376  0.4032  0.3558

  free energy =  -0.143426390284E+04  energy without entropy=  -0.143415800865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    814(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1057
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2350: real time    2.2352
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2993: real time    2.3684

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3992753E-04  (-0.5896079E-04)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7443258 magnetization 

  free energy =  -0.143426394277E+04  energy without entropy=  -0.143415803391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.2087: real time    0.2087
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0447
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.34702-17202.76806-17036.67316  -201.75540  -404.96004  -337.27044
  Hartree  2635.94469  2622.18182  2639.88967  -189.73356  -373.69397  -233.51128
  E(xc)   -3991.99745 -3991.31989 -3993.12231    -2.12948    -0.09187     1.60223
  Local    2156.83096  2283.27013  2109.62773   402.18458   782.44082   554.01029
  n-local -2674.04242 -2674.04242 -2674.04242     0.00000     0.00000     0.00000
  augment  1408.79124  1408.79124  1408.79124     0.00000     0.00000     0.00000
  Kinetic 10507.66743 10499.75965 10505.28574    -4.95317    -4.68048    11.36431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.78405   -29.75900   -15.87498     3.61297    -0.98555    -3.80489
  in kB     -11.21233   -21.13955   -11.27692     2.56650    -0.70010    -2.70283
  external pressure =      -14.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      4.00 kB
  Total+kin.    10.828      -5.213       6.375       1.013       0.088      -1.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26394277 eV

  energy  without entropy=    -1434.15803391  energy(sigma->0) =    -1434.22863982
 
 d Force =-0.5757356E+00[-0.718E+00,-0.433E+00]  d Energy =-0.5761779E+00 0.442E-03
 d Force =-0.2207449E+02[-0.243E+02,-0.199E+02]  d Ewald  =-0.2207401E+02-0.483E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0074
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.263943  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.865255 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5343: real time    0.5955
    FEWALD:  cpu time    0.0086: real time    0.0099

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4635.56       4565.11

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4258: real time   15.7503


--------------------------------------- Iteration    815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0990
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7229: real time    3.7232
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8516: real time    3.9120

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5887913E+00  (-0.7837305E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7679041 magnetization 

  free energy =  -0.143367511153E+04  energy without entropy=  -0.143356780337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0800
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5921: real time    3.5952
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7339: real time    3.7700

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9917320E-02  (-0.1063256E-01)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7675655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.0849  1.9945  1.9945  1.5279  1.5279  1.3681  1.1009  1.1009  1.0004  1.0004
  0.9238  0.8721  0.8721  0.7146  0.7146  0.5622  0.5622  0.5352  0.5352  0.2007
  0.2479  0.2479  0.4367  0.4367  0.4701  0.4701  0.4656  0.4656  0.3311  0.3311
  0.3937  0.3937  0.4083  0.3615  0.3615

  free energy =  -0.143368502885E+04  energy without entropy=  -0.143357794201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0847
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4578: real time    3.4581
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5881: real time    3.6375

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5003852E-03  (-0.5910205E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7681900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.0508  2.0508  1.9186  1.5819  1.5819  1.4413  1.1016  1.1016  1.0084  1.0084
  0.9934  0.8888  0.8888  0.7576  0.7576  0.5597  0.5597  0.5533  0.5533  0.2005
  0.5437  0.2504  0.2504  0.4400  0.4400  0.3657  0.3657  0.4386  0.4386  0.4032
  0.4032  0.4397  0.3396  0.3630  0.3630  0.3792

  free energy =  -0.143368552924E+04  energy without entropy=  -0.143357832989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    815(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0832
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.3616: real time    2.3619
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4360: real time    2.4709

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3982776E-04  (-0.7015375E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7681900 magnetization 

  free energy =  -0.143368556907E+04  energy without entropy=  -0.143357840520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.16756-17198.01264-17039.52188  -203.40950  -421.27746  -344.91598
  Hartree  2654.94346  2626.29321  2637.37745  -192.37755  -384.35230  -239.77956
  E(xc)   -3992.39932 -3991.79314 -3993.71346    -2.15654    -0.10915     1.46818
  Local    2120.33097  2276.00213  2116.93596   406.88758   808.76843   568.88711
  n-local -2675.35120 -2675.35120 -2675.35120     0.00000     0.00000     0.00000
  augment  1408.63496  1408.63496  1408.63496     0.00000     0.00000     0.00000
  Kinetic 10509.34136 10502.33596 10507.82398    -4.96957    -4.57422    10.30476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.29880   -27.52220   -13.44567     3.97443    -1.54470    -4.03549
  in kB     -10.15727   -19.55062    -9.55124     2.82327    -1.09729    -2.86664
  external pressure =      -13.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      5.45 kB
  Total+kin.    11.725      -3.857       8.490       1.091      -0.277      -1.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68556907 eV

  energy  without entropy=    -1433.57840520  energy(sigma->0) =    -1433.64984778
 
 d Force =-0.5782026E+00[-0.720E+00,-0.437E+00]  d Energy =-0.5783737E+00 0.171E-03
 d Force =-0.2108679E+02[-0.232E+02,-0.189E+02]  d Ewald  =-0.2108621E+02-0.578E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0074
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.685569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.286882 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5285: real time    0.5848
    FEWALD:  cpu time    0.0087: real time    0.5706

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4635.56       4563.70

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5710: real time   16.4675


--------------------------------------- Iteration    816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0803
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7705: real time    3.7708
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8982: real time    3.9402

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5834164E+00  (-0.7585891E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7930495 magnetization 

  free energy =  -0.143310211283E+04  energy without entropy=  -0.143300010705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0727
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6217: real time    3.6227
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7505: real time    3.7904

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1050243E-01  (-0.1119307E-01)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7908514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.0675  2.0675  2.0195  1.5823  1.5823  1.3473  1.1969  1.1969  1.2306  1.0261
  1.0261  0.8934  0.8934  0.7618  0.7618  0.5604  0.5604  0.6659  0.6659  0.5568
  0.5568  0.5250  0.2268  0.2561  0.2561  0.4188  0.4188  0.4451  0.4451  0.3157
  0.3157  0.4060  0.4060  0.3985  0.3985  0.3675  0.3675  0.3685

  free energy =  -0.143311261526E+04  energy without entropy=  -0.143301055550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0690
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3852: real time    3.3855
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5244: real time    3.5491

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4421113E-03  (-0.6170013E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7906056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.0810  2.0810  2.0534  1.6037  1.6037  1.4309  1.1947  1.1947  1.1466  1.0413
  1.0413  0.9203  0.9203  0.7688  0.7688  0.5547  0.5547  0.6977  0.6977  0.5502
  0.5502  0.5277  0.4108  0.4108  0.2153  0.2589  0.2589  0.4404  0.4404  0.4112
  0.4112  0.3102  0.3102  0.3904  0.3904  0.3612  0.3612  0.3690  0.3690

  free energy =  -0.143311305737E+04  energy without entropy=  -0.143301096778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    816(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0751
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3621: real time    2.3624
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4392: real time    2.4656

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3710718E-04  (-0.7173179E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7906056 magnetization 

  free energy =  -0.143311309448E+04  energy without entropy=  -0.143301103353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5683: real time    0.5686
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0632: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17045.64553-17192.59602-17043.70009  -204.39383  -437.70634  -351.50603
  Hartree  2673.09293  2630.28674  2633.96521  -194.38530  -395.08270  -245.74264
  E(xc)   -3992.79227 -3992.27924 -3994.27907    -2.14798    -0.13585     1.33316
  Local    2085.22407  2268.19410  2126.24211   410.19612   835.33356   582.56261
  n-local -2676.66337 -2676.66337 -2676.66337     0.00000     0.00000     0.00000
  augment  1408.46984  1408.46984  1408.46984     0.00000     0.00000     0.00000
  Kinetic 10510.98835 10504.83333 10510.37014    -4.96955    -4.43627     9.03945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.95747   -25.38611   -11.22670     4.29945    -2.02760    -4.31345
  in kB      -9.20445   -18.03323    -7.97498     3.05415    -1.44032    -3.06410
  external pressure =      -11.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      6.80 kB
  Total+kin.    12.484      -2.544      10.465       1.171      -0.591      -2.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.11309448 eV

  energy  without entropy=    -1433.01103353  energy(sigma->0) =    -1433.07907416
 
 d Force =-0.5723429E+00[-0.713E+00,-0.432E+00]  d Energy =-0.5724746E+00 0.132E-03
 d Force =-0.1976112E+02[-0.219E+02,-0.177E+02]  d Ewald  =-0.1976051E+02-0.613E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1408


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0073
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.113094  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.714407 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5290: real time    0.6495
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4636.55       4562.58

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.5660: real time   16.9651


--------------------------------------- Iteration    817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7674: real time    3.7677
       DOS:  cpu time    0.0020: real time    1.8966
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8939: real time    5.8246

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5685261E+00  (-0.8332952E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8125845 magnetization 

  free energy =  -0.143254453126E+04  energy without entropy=  -0.143245498541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0657: real time    0.3352
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6117: real time    3.6128
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0584: real time    0.0607
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7704: real time    4.0455

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1106425E-01  (-0.1186260E-01)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8136797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2093  2.2093  1.5202  1.5202  1.5933  1.5148  1.2218  1.2218  1.1934  1.1934
  0.8300  0.8300  0.7419  0.7419  0.6545  0.6545  0.1792  0.5124  0.5124  0.5597
  0.4879  0.4879  0.4351  0.4351  0.2497  0.2918  0.3287  0.3287  0.4175  0.4175
  0.3900  0.3900  0.4179  0.4179  0.3724  0.3724

  free energy =  -0.143255559551E+04  energy without entropy=  -0.143246606342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0784
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5131: real time    3.5135
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6456: real time    3.6860

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5536258E-03  (-0.6976244E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8127701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.1925  2.1925  1.5483  1.5483  1.5841  1.4974  1.2505  1.2505  1.2284  1.2284
  0.8600  0.8600  0.7217  0.7217  0.7349  0.7349  0.5501  0.5501  0.5661  0.5661
  0.1973  0.4357  0.4357  0.4488  0.4488  0.2480  0.3983  0.3983  0.4204  0.4204
  0.4087  0.4087  0.3281  0.3281  0.3089  0.3089  0.3710

  free energy =  -0.143255614913E+04  energy without entropy=  -0.143246666849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    817(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.0812
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3213: real time    2.3215
       DOS:  cpu time    0.0018: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.4092: real time    2.4308

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6146200E-04  (-0.8515388E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8127701 magnetization 

  free energy =  -0.143255621059E+04  energy without entropy=  -0.143246670503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0648: real time    0.0655
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17027.86099-17186.63501-17049.34675  -204.59232  -453.96464  -356.95348
  Hartree  2690.54561  2634.16379  2630.08464  -195.60833  -406.05310  -251.05219
  E(xc)   -3993.17531 -3992.76882 -3994.80603    -2.10583    -0.17244     1.19895
  Local    2051.53944  2260.09383  2137.33724   411.78296   862.06712   594.53313
  n-local -2677.99526 -2677.99526 -2677.99526     0.00000     0.00000     0.00000
  augment  1408.29867  1408.29867  1408.29867     0.00000     0.00000     0.00000
  Kinetic 10512.61742 10507.19251 10512.82153    -4.92451    -4.27553     7.62703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.66190   -23.28176    -9.23743     4.55198    -2.39859    -4.64655
  in kB      -8.28412   -16.53839    -6.56189     3.23353    -1.70386    -3.30072
  external pressure =      -10.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      8.08 kB
  Total+kin.    13.182      -1.220      12.280       1.233      -0.830      -2.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.55621059 eV

  energy  without entropy=    -1432.46670503  energy(sigma->0) =    -1432.52637541
 
 d Force =-0.5568545E+00[-0.695E+00,-0.418E+00]  d Energy =-0.5568839E+00 0.294E-04
 d Force =-0.1809941E+02[-0.201E+02,-0.161E+02]  d Ewald  =-0.1809883E+02-0.584E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0071
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.556211  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.157523 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5261: real time    0.6096
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4634.30       4563.56

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.6638: real time   18.1148


--------------------------------------- Iteration    818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0774
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.8407: real time    3.8411
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9693: real time    4.0067

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5437411E+00  (-0.8564571E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8346116 magnetization 

  free energy =  -0.143201240807E+04  energy without entropy=  -0.143194223043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0622
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6132: real time    3.6135
       DOS:  cpu time    0.0019: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7431: real time    3.7738

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1191007E-01  (-0.1262958E-01)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8352784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.2247  2.2247  1.5496  1.5496  1.5831  1.4193  1.4193  1.4734  1.2090  1.2090
  0.9009  0.9009  0.7857  0.7857  0.7388  0.7388  0.6020  0.6020  0.5376  0.5376
  0.2293  0.2293  0.4466  0.4466  0.5429  0.4686  0.4686  0.2743  0.4539  0.4539
  0.3020  0.3429  0.3429  0.3891  0.3891  0.3545  0.3545  0.4000  0.4000

  free energy =  -0.143202431814E+04  energy without entropy=  -0.143195419519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0892
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4454: real time    3.4458
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5758: real time    3.6288

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5961842E-03  (-0.7449887E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8342183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.1566  2.1566  1.5402  1.5402  1.3756  1.3756  1.3019  1.1621  1.1621  0.8500
  0.8500  0.8647  0.7368  0.7368  0.6002  0.6002  0.5252  0.5252  0.2248  0.2609
  0.2609  0.4551  0.4551  0.5109  0.5109  0.4077  0.4077  0.4426  0.4426  0.3462
  0.3462  0.4409  0.3475  0.3880  0.3880

  free energy =  -0.143202491432E+04  energy without entropy=  -0.143195487325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    818(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0758
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3223: real time    2.3225
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3994: real time    2.4248

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6831223E-04  (-0.9148687E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8342183 magnetization 

  free energy =  -0.143202498263E+04  energy without entropy=  -0.143195486731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.90983-17180.25008-17056.57093  -203.89264  -469.76051  -361.19457
  Hartree  2706.75304  2638.13467  2625.57918  -195.73123  -416.73639  -255.71393
  E(xc)   -3993.53274 -3993.25135 -3995.27865    -2.02174    -0.21802     1.07180
  Local    2019.86537  2251.53222  2150.46210   411.24278   888.19409   604.74456
  n-local -2679.33842 -2679.33842 -2679.33842     0.00000     0.00000     0.00000
  augment  1408.13646  1408.13646  1408.13646     0.00000     0.00000     0.00000
  Kinetic 10514.19435 10509.42313 10515.14493    -4.88537    -4.12019     6.12326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.46325   -21.24485    -7.49682     4.71180    -2.64102    -4.96888
  in kB      -7.43266   -15.09145    -5.32543     3.34707    -1.87607    -3.52969
  external pressure =       -9.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      9.26 kB
  Total+kin.    13.787       0.092      13.915       1.268      -0.985      -3.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.02498263 eV

  energy  without entropy=    -1431.95486731  energy(sigma->0) =    -1432.00161086
 
 d Force =-0.5309398E+00[-0.668E+00,-0.394E+00]  d Energy =-0.5312280E+00 0.288E-03
 d Force =-0.1611226E+02[-0.181E+02,-0.141E+02]  d Ewald  =-0.1611175E+02-0.509E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1288


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0068
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.024983  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.626295 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5314: real time    0.6167
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4637.53       4562.58

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.6206: real time   15.9648


--------------------------------------- Iteration    819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0987
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8223: real time    3.8226
       DOS:  cpu time    0.0018: real time    0.0045
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9474: real time    4.0125

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5088108E+00  (-0.9557285E-02)
 number of electron     895.9999635 magnetization 
 augmentation part      199.8546402 magnetization 

  free energy =  -0.143151610354E+04  energy without entropy=  -0.143147017021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0607: real time    0.0841
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6086: real time    3.6089
       DOS:  cpu time    0.0019: real time    0.0227
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7639: real time    3.8087

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1301188E-01  (-0.1367117E-01)
 number of electron     895.9999635 magnetization 
 augmentation part      199.8526281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.1508  2.1508  1.5236  1.5236  1.4079  1.4079  1.2719  1.2719  0.9720  0.9720
  0.8917  0.8917  0.7375  0.7375  0.7618  0.7618  0.5352  0.5352  0.2048  0.5459
  0.5459  0.2656  0.2656  0.4283  0.4283  0.4701  0.4701  0.4577  0.4577  0.3396
  0.3396  0.4085  0.4085  0.3632  0.3632  0.3735  0.4062

  free energy =  -0.143152911542E+04  energy without entropy=  -0.143148305070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.1136
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4296: real time    3.4300
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5585: real time    3.6396

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6113890E-03  (-0.7652624E-03)
 number of electron     895.9999635 magnetization 
 augmentation part      199.8539792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.1620  2.1620  1.5191  1.5191  1.4653  1.4653  1.2807  1.2807  1.0464  1.0464
  0.9188  0.9188  0.7836  0.7836  0.6594  0.6594  0.4842  0.4842  0.5429  0.5429
  0.5781  0.5781  0.2097  0.2489  0.2489  0.4581  0.4581  0.4389  0.4389  0.3293
  0.3293  0.4607  0.3978  0.3978  0.3584  0.3584  0.3629  0.4163

  free energy =  -0.143152972681E+04  energy without entropy=  -0.143148357637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    819(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0759
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.4125: real time    2.4128
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4868: real time    2.5169

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6500595E-04  (-0.9017942E-04)
 number of electron     895.9999635 magnetization 
 augmentation part      199.8539792 magnetization 

  free energy =  -0.143152979181E+04  energy without entropy=  -0.143148366676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5641: real time    0.5644
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0647: real time    0.0650
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16994.90541-17173.56529-17065.44509  -202.18728  -484.80109  -364.18772
  Hartree  2722.06640  2641.58623  2619.83259  -195.01060  -427.25715  -259.38474
  E(xc)   -3993.86488 -3993.71658 -3995.69015    -1.90300    -0.26783     0.94698
  Local    1989.86888  2243.19603  2166.26282   408.70564   913.59960   612.71736
  n-local -2680.65140 -2680.65140 -2680.65140     0.00000     0.00000     0.00000
  augment  1407.97806  1407.97806  1407.97806     0.00000     0.00000     0.00000
  Kinetic 10515.71185 10511.43213 10517.27720    -4.83617    -4.01915     4.62968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.42798   -19.37231    -6.06745     4.76859    -2.74562    -5.27843
  in kB      -6.69724   -13.76128    -4.31006     3.38740    -1.95037    -3.74958
  external pressure =       -8.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     10.30 kB
  Total+kin.    14.257       1.325      15.316       1.273      -1.049      -3.889


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.52979181 eV

  energy  without entropy=    -1431.48366676  energy(sigma->0) =    -1431.51441679
 
 d Force =-0.4947715E+00[-0.630E+00,-0.360E+00]  d Energy =-0.4951908E+00 0.419E-03
 d Force =-0.1381542E+02[-0.158E+02,-0.119E+02]  d Ewald  =-0.1381501E+02-0.408E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.529792  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.131104 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5169: real time    0.6017
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4640.48       4561.17

    ORTHCH:  cpu time    0.2546: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.6931: real time   16.0736


--------------------------------------- Iteration    820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0830
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8029: real time    3.8033
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9329: real time    3.9791

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.4604290E+00  (-0.7445752E-02)
 number of electron     895.9999498 magnetization 
 augmentation part      199.8723102 magnetization 

  free energy =  -0.143106929779E+04  energy without entropy=  -0.143104797757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0673
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.5318: real time    3.5322
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6749: real time    3.6971

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1113284E-01  (-0.1178819E-01)
 number of electron     895.9999498 magnetization 
 augmentation part      199.8705743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7506
  2.1028  1.9015  1.8590  1.4347  1.3908  1.3908  1.1279  1.1279  0.8935  0.8935
  0.9460  0.9460  0.7952  0.7952  0.5499  0.5499  0.1731  0.6262  0.2108  0.4997
  0.4997  0.5177  0.5177  0.4102  0.4102  0.5111  0.2516  0.3222  0.3222  0.4349
  0.3885  0.3885  0.3669  0.3669  0.3493

  free energy =  -0.143108043062E+04  energy without entropy=  -0.143105937770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0677
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4037: real time    3.4042
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5448: real time    3.5684

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5294512E-03  (-0.6467849E-03)
 number of electron     895.9999498 magnetization 
 augmentation part      199.8715676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7483
  2.1394  1.8908  1.8908  1.4467  1.3818  1.3818  1.2603  1.2603  0.9882  0.9882
  0.8327  0.8327  0.8320  0.8320  0.5327  0.5327  0.5380  0.5380  0.1634  0.2153
  0.2153  0.4160  0.4160  0.5023  0.5023  0.5070  0.4835  0.4122  0.4122  0.3313
  0.3313  0.4440  0.3539  0.3539  0.3896  0.3896

  free energy =  -0.143108096008E+04  energy without entropy=  -0.143105964638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    820(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0773
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3111: real time    2.3113
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3754: real time    2.4180

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4861113E-04  (-0.7148460E-04)
 number of electron     895.9999498 magnetization 
 augmentation part      199.8715676 magnetization 

  free energy =  -0.143108100869E+04  energy without entropy=  -0.143105983814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16979.97926-17166.70667-17075.99903  -199.37222  -498.80357  -365.90892
  Hartree  2736.18533  2644.66982  2613.30851  -193.11935  -437.34688  -262.55530
  E(xc)   -3994.15278 -3994.14815 -3996.02711    -1.74572    -0.32251     0.82487
  Local    1962.00258  2235.05289  2184.29981   403.73362   937.74486   618.92460
  n-local -2681.89650 -2681.89650 -2681.89650     0.00000     0.00000     0.00000
  augment  1407.84375  1407.84375  1407.84375     0.00000     0.00000     0.00000
  Kinetic 10517.09279 10513.21471 10519.23274    -4.80522    -3.96833     3.20466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.53557   -17.60163    -4.86931     4.69113    -2.69643    -5.51009
  in kB      -6.06331   -12.50346    -3.45895     3.33238    -1.91543    -3.91414
  external pressure =       -7.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     11.22 kB
  Total+kin.    14.613       2.525      16.532       1.228      -1.012      -4.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.08100869 eV

  energy  without entropy=    -1431.05983814  energy(sigma->0) =    -1431.07395184
 
 d Force =-0.4483132E+00[-0.582E+00,-0.315E+00]  d Energy =-0.4487831E+00 0.470E-03
 d Force =-0.1123137E+02[-0.131E+02,-0.932E+01]  d Ewald  =-0.1123107E+02-0.296E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.081009  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.682321 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5175: real time    0.6819
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4639.78       4563.84

    ORTHCH:  cpu time    0.2523: real time    0.2524
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time   15.4676: real time   15.8663


--------------------------------------- Iteration    821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1316
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6849: real time    3.6853
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8164: real time    3.9136

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4023515E+00  (-0.5714067E-02)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8877138 magnetization 

  free energy =  -0.143067860857E+04  energy without entropy=  -0.143067981447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.5676: real time    3.5680
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6997: real time    3.7284

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9624399E-02  (-0.1028807E-01)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8876881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7484
  2.1117  1.8968  1.8968  1.4814  1.3555  1.3555  1.3346  1.3346  1.0611  1.0611
  0.8663  0.8663  0.7719  0.7719  0.5506  0.5506  0.5850  0.5850  0.6519  0.1978
  0.2075  0.5711  0.2863  0.2863  0.4222  0.4222  0.4765  0.4765  0.4980  0.4980
  0.4330  0.4330  0.3082  0.3463  0.3463  0.3879  0.3879  0.3642

  free energy =  -0.143068823297E+04  energy without entropy=  -0.143068952043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0722
    SETDIJ:  cpu time    0.0240: real time    0.0256
     EDDAV:  cpu time    3.3512: real time    3.3516
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0606: real time    0.0612
    MIXING:  cpu time    0.0079: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.4930: real time    3.5244

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4650086E-03  (-0.5660937E-03)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8874999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7486
  2.1313  1.8857  1.8857  1.4748  1.4354  1.4354  1.3007  1.3007  1.0900  1.0900
  0.8629  0.8629  0.7718  0.7718  0.5631  0.5631  0.6360  0.6360  0.2000  0.2000
  0.2791  0.2791  0.5961  0.5961  0.4269  0.4269  0.2859  0.5181  0.5181  0.5156
  0.4603  0.4603  0.3495  0.3495  0.3780  0.3780  0.4297  0.4297  0.4222

  free energy =  -0.143068869798E+04  energy without entropy=  -0.143068987193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    821(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0897
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2006: real time    2.2009
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2652: real time    2.3167

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4247614E-04  (-0.6478461E-04)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8874999 magnetization 

  free energy =  -0.143068874046E+04  energy without entropy=  -0.143068991680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5477: real time    0.5479
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16966.28056-17159.79499-17088.21300  -195.34780  -511.50585  -366.35221
  Hartree  2748.68833  2647.14086  2606.35180  -190.22300  -446.80768  -264.82937
  E(xc)   -3994.38689 -3994.53358 -3996.28654    -1.55345    -0.38094     0.70661
  Local    1936.85229  2227.42214  2204.15997   396.38758   960.13941   622.90626
  n-local -2683.07360 -2683.07360 -2683.07360     0.00000     0.00000     0.00000
  augment  1407.73786  1407.73786  1407.73786     0.00000     0.00000     0.00000
  Kinetic 10518.26984 10514.71949 10520.99966    -4.76336    -3.99462     1.90358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.82420   -16.01330    -3.95533     4.49998    -2.54969    -5.66513
  in kB      -5.55798   -11.37518    -2.80970     3.19659    -1.81119    -4.02427
  external pressure =       -6.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     12.00 kB
  Total+kin.    14.833       3.637      17.520       1.151      -0.912      -4.916


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.68874046 eV

  energy  without entropy=    -1430.68991680  energy(sigma->0) =    -1430.68913257
 
 d Force =-0.3916978E+00[-0.523E+00,-0.260E+00]  d Energy =-0.3922682E+00 0.570E-03
 d Force =-0.8396536E+01[-0.103E+02,-0.652E+01]  d Ewald  =-0.8396366E+01-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1305


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.688740  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.290053 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5159: real time    0.6088
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4638.38       4566.09

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time   15.1888: real time   15.6215


--------------------------------------- Iteration    822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0615
    SETDIJ:  cpu time    0.0241: real time    0.0255
     EDDAV:  cpu time    3.6710: real time    3.6720
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0639: real time    0.0641
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8281

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3346135E+00  (-0.4156293E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.9035666 magnetization 

  free energy =  -0.143035408448E+04  energy without entropy=  -0.143037278917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0747
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5897: real time    3.5901
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7247: real time    3.7630

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7850453E-02  (-0.8469371E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.9020209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7350
  1.9451  1.9451  1.8362  1.4053  1.4053  1.3991  1.3991  0.9580  0.9260  0.9260
  0.8476  0.8476  0.7094  0.7094  0.7185  0.5711  0.5711  0.1513  0.5617  0.5617
  0.2065  0.4181  0.4181  0.5120  0.3093  0.3093  0.4481  0.4481  0.2786  0.4374
  0.4374  0.3227  0.3649  0.3649  0.3731  0.4167

  free energy =  -0.143036193494E+04  energy without entropy=  -0.143038053282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0846
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4513: real time    3.4519
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6098: real time    3.6339

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3370791E-03  (-0.4789679E-03)
 number of electron     895.9999731 magnetization 
 augmentation part      199.9016756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7351
  1.9458  1.9458  1.8066  1.4211  1.4211  1.4645  1.3618  0.9981  0.9981  0.9410
  0.8617  0.8617  0.7200  0.7200  0.5793  0.5793  0.7096  0.5592  0.5592  0.1942
  0.1942  0.5300  0.5300  0.3854  0.3854  0.2758  0.3207  0.3207  0.4614  0.4614
  0.4132  0.4132  0.3145  0.3603  0.3603  0.3739  0.4491

  free energy =  -0.143036227202E+04  energy without entropy=  -0.143038112691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    822(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0746
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1768: real time    2.1771
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2525: real time    2.2792

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2762392E-04  (-0.5323884E-04)
 number of electron     895.9999731 magnetization 
 augmentation part      199.9016756 magnetization 

  free energy =  -0.143036229964E+04  energy without entropy=  -0.143038110778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5654: real time    0.5655
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16953.97429-17152.94285-17102.01278  -190.02328  -522.67650  -365.52554
  Hartree  2759.94215  2648.97846  2598.06642  -186.03128  -455.48781  -266.22391
  E(xc)   -3994.56271 -3994.86965 -3996.46597    -1.33304    -0.44220     0.59017
  Local    1914.15368  2220.36829  2226.66880   386.26482   980.39824   624.66829
  n-local -2684.10430 -2684.10430 -2684.10430     0.00000     0.00000     0.00000
  augment  1407.65516  1407.65516  1407.65516     0.00000     0.00000     0.00000
  Kinetic 10519.16396 10515.91444 10522.58196    -4.68629    -4.08408     0.75912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.35783   -14.63194    -3.24219     4.19093    -2.29235    -5.73186
  in kB      -5.22670   -10.39392    -2.30312     2.97706    -1.62839    -4.07167
  external pressure =       -5.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     12.62 kB
  Total+kin.    14.879       4.644      18.331       1.038      -0.736      -5.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.36229964 eV

  energy  without entropy=    -1430.38110778  energy(sigma->0) =    -1430.36856902
 
 d Force =-0.3259559E+00[-0.456E+00,-0.196E+00]  d Energy =-0.3264408E+00 0.485E-03
 d Force =-0.5359180E+01[-0.722E+01,-0.350E+01]  d Ewald  =-0.5359094E+01-0.860E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.362300  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.963612 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5480: real time    0.6443
    FEWALD:  cpu time    0.0087: real time    0.0094

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4638.80       4565.81

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3771: real time   15.6762


--------------------------------------- Iteration    823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0730
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7326: real time    3.7329
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8629: real time    3.8967

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2613115E+00  (-0.4032984E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.9139377 magnetization 

  free energy =  -0.143010096052E+04  energy without entropy=  -0.143013097016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0898
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6181: real time    3.6185
       DOS:  cpu time    0.0019: real time    0.0080
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7492: real time    3.8090

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7858086E-02  (-0.8507817E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.9111486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7450
  1.9876  1.9876  1.8690  1.4415  1.4415  1.4733  1.4733  1.0389  1.0389  0.9656
  0.8930  0.8930  0.7195  0.7195  0.7232  0.7232  0.6110  0.6110  0.7101  0.5680
  0.5680  0.1949  0.1949  0.4177  0.4177  0.5408  0.2912  0.2912  0.4630  0.4630
  0.2992  0.2992  0.4004  0.4004  0.3538  0.3538  0.3626  0.4479  0.4061

  free energy =  -0.143010881861E+04  energy without entropy=  -0.143013892137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.1285
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.4102: real time    3.4107
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5623: real time    3.6344

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3828795E-03  (-0.4809321E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.9122191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7442
  2.0301  1.8795  1.8795  1.5161  1.5161  1.1099  1.1099  1.0147  1.0147  0.9247
  0.8175  0.8175  0.7281  0.7281  0.7241  0.6150  0.6150  0.5532  0.5532  0.3963
  0.3963  0.5126  0.5126  0.2617  0.2617  0.3546  0.3546  0.2511  0.2949  0.2949
  0.3893  0.3893  0.3941  0.4176  0.4176

  free energy =  -0.143010920149E+04  energy without entropy=  -0.143013952188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    823(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0261
     EDDAV:  cpu time    2.2591: real time    2.2593
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3225: real time    2.3573

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4638905E-04  (-0.6471656E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.9122191 magnetization 

  free energy =  -0.143010924787E+04  energy without entropy=  -0.143013950668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5638: real time    0.5655
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16943.22885-17146.25358-17117.26922  -183.31956  -532.12578  -363.45032
  Hartree  2769.27762  2650.11169  2589.03140  -180.65176  -463.15178  -266.83287
  E(xc)   -3994.66676 -3995.14717 -3996.56165    -1.09148    -0.50744     0.47793
  Local    1894.70843  2213.96829  2251.01547   373.40682   998.03594   624.33207
  n-local -2684.98917 -2684.98917 -2684.98917     0.00000     0.00000     0.00000
  augment  1407.60559  1407.60559  1407.60559     0.00000     0.00000     0.00000
  Kinetic 10519.73498 10516.81366 10523.97669    -4.53829    -4.20846    -0.23287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.18963   -13.52217    -2.82236     3.80573    -1.95751    -5.70606
  in kB      -5.10721    -9.60558    -2.00489     2.70343    -1.39053    -4.05335
  external pressure =       -5.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     13.04 kB
  Total+kin.    14.720       5.497      18.894       0.918      -0.506      -5.678


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.10924787 eV

  energy  without entropy=    -1430.13950668  energy(sigma->0) =    -1430.11933414
 
 d Force =-0.2525736E+00[-0.381E+00,-0.124E+00]  d Energy =-0.2530518E+00 0.478E-03
 d Force =-0.2177897E+01[-0.402E+01,-0.331E+00]  d Ewald  =-0.2177901E+01 0.465E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.109248  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.710560 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5355: real time    0.6146
    FEWALD:  cpu time    0.0087: real time    0.0148

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4636.69       4566.94

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.4691: real time   15.8468


--------------------------------------- Iteration    824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0924
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7228: real time    3.7232
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8530: real time    3.9058

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1823986E+00  (-0.4127054E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.9218174 magnetization 

  free energy =  -0.142992680289E+04  energy without entropy=  -0.142996214271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0844
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6123: real time    3.6127
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7428: real time    3.7910

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7939127E-02  (-0.8548022E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.9186525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  2.0438  2.0438  2.0425  1.5052  1.3511  1.2376  1.2376  1.0226  1.0226  0.9424
  0.9424  0.8934  0.6994  0.6994  0.6375  0.6375  0.6009  0.6009  0.6271  0.6271
  0.3011  0.3011  0.4991  0.4991  0.4250  0.4250  0.2419  0.3440  0.3440  0.2916
  0.2916  0.4017  0.4017  0.4318  0.4034  0.4034  0.3974

  free energy =  -0.142993474202E+04  energy without entropy=  -0.142997004954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0747
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5073: real time    3.5077
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.6376: real time    3.6788

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3736036E-03  (-0.4859337E-03)
 number of electron     896.0000056 magnetization 
 augmentation part      199.9187322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.0777  2.0777  2.0557  1.6578  1.2787  1.2787  1.2450  0.9844  0.9844  1.0122
  1.0122  0.8845  0.7397  0.7397  0.7633  0.7633  0.6550  0.6550  0.5435  0.5435
  0.4749  0.4749  0.3278  0.3278  0.2104  0.2495  0.4174  0.4174  0.4646  0.4646
  0.3515  0.3515  0.4022  0.4022  0.3458  0.3851  0.3851  0.4001

  free energy =  -0.142993511562E+04  energy without entropy=  -0.142997053986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    824(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0703
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2229: real time    2.2231
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2850: real time    2.3204

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1819862E-04  (-0.5717776E-04)
 number of electron     896.0000056 magnetization 
 augmentation part      199.9187322 magnetization 

  free energy =  -0.142993513382E+04  energy without entropy=  -0.142997045354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16934.21260-17139.82125-17133.79552  -175.17376  -539.71213  -360.15769
  Hartree  2777.26154  2650.46774  2579.32342  -174.05537  -470.08496  -266.24902
  E(xc)   -3994.69932 -3995.36143 -3996.58195    -0.83063    -0.57521     0.37307
  Local    1878.15298  2208.46376  2277.02960   357.75447  1013.20078   621.51851
  n-local -2685.69065 -2685.69065 -2685.69065     0.00000     0.00000     0.00000
  augment  1407.56770  1407.56770  1407.56770     0.00000     0.00000     0.00000
  Kinetic 10519.88355 10517.33489 10525.15180    -4.29844    -4.34940    -1.07645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.36829   -12.67072    -2.62708     3.39626    -1.52092    -5.59159
  in kB      -5.23413    -9.00075    -1.86617     2.41256    -1.08039    -3.97203
  external pressure =       -5.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     13.26 kB
  Total+kin.    14.325       6.204      19.252       0.825      -0.200      -5.944


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.93513382 eV

  energy  without entropy=    -1429.97045354  energy(sigma->0) =    -1429.94690706
 
 d Force =-0.1738002E+00[-0.302E+00,-0.461E-01]  d Energy =-0.1741141E+00 0.314E-03
 d Force = 0.1077690E+01[-0.770E+00, 0.293E+01]  d Ewald  = 0.1077671E+01 0.196E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1390


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.935134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.536446 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5383: real time    0.6751
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4642.73       4565.81

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.4779: real time   15.9530


--------------------------------------- Iteration    825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7577: real time    3.7583
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0026: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    3.8882: real time    3.9213

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1022632E+00  (-0.4974496E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.9238181 magnetization 

  free energy =  -0.142983285244E+04  energy without entropy=  -0.142986722445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1118
    SETDIJ:  cpu time    0.0259: real time    0.0270
     EDDAV:  cpu time    3.6132: real time    3.6136
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.8207

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9064079E-02  (-0.9782119E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.9216159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1673  2.1673  1.7067  1.5438  1.5438  1.2580  1.2580  1.3088  1.0471  1.0471
  0.7833  0.7833  0.7976  0.7976  0.6261  0.6261  0.5862  0.5862  0.5301  0.5301
  0.3946  0.3946  0.2990  0.2990  0.3121  0.3121  0.4018  0.4018  0.3740  0.3740
  0.4409  0.4409  0.3958  0.3754  0.3754

  free energy =  -0.142984191652E+04  energy without entropy=  -0.142987630632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0760
    SETDIJ:  cpu time    0.0256: real time    0.0267
     EDDAV:  cpu time    3.5905: real time    3.5909
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7196: real time    3.7622

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4050746E-03  (-0.6284921E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.9201731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.1605  2.1605  1.8274  1.6496  1.6496  1.2601  1.2601  1.2768  1.0761  1.0761
  0.7682  0.7682  0.7932  0.7932  0.6938  0.6938  0.6118  0.6118  0.4949  0.4949
  0.4038  0.4038  0.2636  0.3339  0.3339  0.4859  0.4859  0.3875  0.3875  0.3377
  0.3377  0.3863  0.3863  0.3793  0.4358  0.4109

  free energy =  -0.142984232159E+04  energy without entropy=  -0.142987678739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    825(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0787
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.5277: real time    2.5279
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5915: real time    2.6344

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1102871E-04  (-0.9550416E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.9201731 magnetization 

  free energy =  -0.142984233262E+04  energy without entropy=  -0.142987667104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5487: real time    0.5490
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16927.08038-17133.73092-17151.34911  -165.54582  -545.34755  -355.68724
  Hartree  2783.05233  2650.84342  2568.88218  -166.54227  -475.55571  -265.06200
  E(xc)   -3994.66744 -3995.52110 -3996.52829    -0.55374    -0.65347     0.28083
  Local    1865.45026  2203.02811  2304.52388   339.61215  1024.92576   616.90701
  n-local -2686.18073 -2686.18073 -2686.18073     0.00000     0.00000     0.00000
  augment  1407.49814  1407.49814  1407.49814     0.00000     0.00000     0.00000
  Kinetic 10519.64988 10517.55585 10526.08380    -3.94311    -4.42442    -1.83458
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.90941   -12.13870    -2.70160     3.02721    -1.05538    -5.39598
  in kB      -5.61852    -8.62282    -1.91911     2.15041    -0.74970    -3.83308
  external pressure =       -5.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     13.26 kB
  Total+kin.    13.689       6.719      19.372       0.797       0.134      -6.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.84233262 eV

  energy  without entropy=    -1429.87667104  energy(sigma->0) =    -1429.85377876
 
 d Force =-0.9219963E-01[-0.220E+00, 0.352E-01]  d Energy =-0.9280120E-01 0.602E-03
 d Force = 0.4330747E+01[ 0.247E+01, 0.619E+01]  d Ewald  = 0.4330750E+01-0.248E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1505


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.842333  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.443645 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5364: real time    0.6174
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4642.73       4564.97

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.8795: real time   16.2965


--------------------------------------- Iteration    826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0757
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7249: real time    3.7254
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8578: real time    3.8935

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2027473E-01  (-0.4813128E-02)
 number of electron     895.9999769 magnetization 
 augmentation part      199.9229023 magnetization 

  free energy =  -0.142982204686E+04  energy without entropy=  -0.142985054805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.0842
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5922: real time    3.5926
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7432: real time    3.7718

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8636275E-02  (-0.9662350E-02)
 number of electron     895.9999769 magnetization 
 augmentation part      199.9216321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2138  2.2138  1.9514  1.7707  1.7707  1.3090  1.3090  1.2744  1.1103  1.1103
  0.8620  0.8620  0.7558  0.7558  0.8129  0.8129  0.6250  0.6250  0.5071  0.5071
  0.4107  0.4107  0.2646  0.2646  0.5404  0.3350  0.3350  0.4192  0.4192  0.4515
  0.4515  0.3320  0.3469  0.4090  0.4090  0.3997  0.4431  0.4431

  free energy =  -0.142983068313E+04  energy without entropy=  -0.142985951958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0846
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5211: real time    3.5215
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6511: real time    3.7034

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3570433E-03  (-0.6080634E-03)
 number of electron     895.9999769 magnetization 
 augmentation part      199.9214562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.2119  2.2119  1.9812  1.7799  1.7799  1.3110  1.3110  1.3006  1.1135  1.1135
  0.8889  0.8889  0.7948  0.7948  0.8057  0.8057  0.6372  0.6372  0.5100  0.5100
  0.5370  0.5370  0.4052  0.4052  0.2729  0.2729  0.4249  0.4249  0.3365  0.3365
  0.4800  0.4800  0.3574  0.3586  0.4089  0.4089  0.3916  0.3916  0.4074

  free energy =  -0.142983104018E+04  energy without entropy=  -0.142985961414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    826(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0902
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3723: real time    2.3725
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4446: real time    2.4902

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2521951E-04  (-0.7987858E-04)
 number of electron     895.9999769 magnetization 
 augmentation part      199.9214562 magnetization 

  free energy =  -0.142983106540E+04  energy without entropy=  -0.142985981039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16921.96729-17128.05208-17169.63557  -154.42261  -549.00100  -350.09149
  Hartree  2787.03524  2650.34761  2558.56707  -157.97491  -479.72516  -263.28388
  E(xc)   -3994.56004 -3995.61094 -3996.39003    -0.26479    -0.73676     0.19887
  Local    1856.48743  2198.77716  2332.47250   318.86640  1033.36459   610.60894
  n-local -2686.51735 -2686.51735 -2686.51735     0.00000     0.00000     0.00000
  augment  1407.48097  1407.48097  1407.48097     0.00000     0.00000     0.00000
  Kinetic 10518.99121 10517.45844 10526.74049    -3.51338    -4.42392    -2.53647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.68130   -11.74766    -2.91340     2.69071    -0.52224    -5.10402
  in kB      -6.16683    -8.34505    -2.06956     1.91137    -0.37098    -3.62568
  external pressure =       -5.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     13.14 kB
  Total+kin.    12.908       7.163      19.345       0.822       0.529      -6.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.83106540 eV

  energy  without entropy=    -1429.85981039  energy(sigma->0) =    -1429.84064706
 
 d Force =-0.1082586E-01[-0.138E+00, 0.117E+00]  d Energy =-0.1126722E-01 0.441E-03
 d Force = 0.7494162E+01[ 0.560E+01, 0.938E+01]  d Ewald  = 0.7494216E+01-0.543E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.831065  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.432378 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5331: real time    0.6656
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4640.20       4567.50

    ORTHCH:  cpu time    0.2600: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6689: real time   16.0621


--------------------------------------- Iteration    827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0677
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7599: real time    3.7602
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8920: real time    3.9192

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5744016E-01  (-0.4670011E-02)
 number of electron     895.9999591 magnetization 
 augmentation part      199.9228210 magnetization 

  free energy =  -0.142988848034E+04  energy without entropy=  -0.142990733194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0801
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5695: real time    3.5700
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7038: real time    3.7438

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9201508E-02  (-0.1012370E-01)
 number of electron     895.9999591 magnetization 
 augmentation part      199.9155386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.1467  2.1283  2.1283  1.7437  1.5225  1.3074  1.3074  1.2580  1.0851  1.0851
  0.9202  0.8326  0.8326  0.6962  0.6962  0.6755  0.6755  0.5007  0.5007  0.4108
  0.4108  0.2665  0.2665  0.3617  0.3617  0.3156  0.3156  0.4693  0.4693  0.3343
  0.4494  0.4494  0.4647  0.4251  0.3893  0.3893

  free energy =  -0.142989768184E+04  energy without entropy=  -0.142991710132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0800
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5082: real time    3.5086
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6381: real time    3.6819

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3555985E-03  (-0.6575369E-03)
 number of electron     895.9999591 magnetization 
 augmentation part      199.9166004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1328  2.1328  2.1146  1.6648  1.6648  1.2974  1.2974  1.3319  1.1041  1.1041
  0.9175  0.8303  0.8303  0.6751  0.6751  0.6767  0.6767  0.6497  0.4694  0.4694
  0.3862  0.3862  0.4661  0.4661  0.3651  0.3651  0.2738  0.2872  0.3228  0.3228
  0.3245  0.3383  0.4040  0.4040  0.4510  0.4510  0.4658

  free energy =  -0.142989803744E+04  energy without entropy=  -0.142991697665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    827(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0758
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3091: real time    2.3093
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3868: real time    2.4128

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3379653E-04  (-0.7328334E-04)
 number of electron     895.9999591 magnetization 
 augmentation part      199.9166004 magnetization 

  free energy =  -0.142989807124E+04  energy without entropy=  -0.142991716059E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16918.97771-17122.84469-17188.31985  -141.82544  -550.69245  -343.43231
  Hartree  2789.22273  2648.62521  2547.51202  -148.35272  -482.72350  -260.46067
  E(xc)   -3994.37531 -3995.63401 -3996.18555     0.02392    -0.82456     0.12056
  Local    1851.07148  2195.81032  2361.15945   295.53943  1038.60757   602.13900
  n-local -2686.69903 -2686.69903 -2686.69903     0.00000     0.00000     0.00000
  augment  1407.47590  1407.47590  1407.47590     0.00000     0.00000     0.00000
  Kinetic 10518.02408 10517.11015 10527.19734    -2.99394    -4.31509    -3.18371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.88934   -11.78763    -3.49119     2.39124     0.05196    -4.81714
  in kB      -7.02497    -8.37344    -2.47999     1.69864     0.03691    -3.42189
  external pressure =       -5.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     12.73 kB
  Total+kin.    11.841       7.323      19.012       0.892       0.967      -6.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.89807124 eV

  energy  without entropy=    -1429.91716059  energy(sigma->0) =    -1429.90443436
 
 d Force = 0.6752474E-01[-0.609E-01, 0.196E+00]  d Energy = 0.6700584E-01 0.519E-03
 d Force = 0.1048746E+02[ 0.855E+01, 0.124E+02]  d Ewald  = 0.1048757E+02-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.898071  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.499384 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5180: real time    0.5971
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4646.39       4566.52

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.5588: real time   15.9014


--------------------------------------- Iteration    828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.1477
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7661: real time    3.7664
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8942: real time    4.0035

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1299085E+00  (-0.4772468E-02)
 number of electron     895.9999557 magnetization 
 augmentation part      199.9121934 magnetization 

  free energy =  -0.143002794598E+04  energy without entropy=  -0.143003499855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0807
    SETDIJ:  cpu time    0.0257: real time    0.0310
     EDDAV:  cpu time    3.6498: real time    3.6501
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0604
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7882: real time    3.8328

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9422911E-02  (-0.1024472E-01)
 number of electron     895.9999557 magnetization 
 augmentation part      199.9098459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.1941  2.1375  2.1375  1.7288  1.7288  1.3224  1.3224  1.3145  1.1108  1.1108
  0.9324  0.9324  0.9403  0.7028  0.7028  0.6698  0.6698  0.7230  0.4815  0.4815
  0.4553  0.4553  0.4936  0.4936  0.3756  0.3756  0.2582  0.3242  0.3242  0.2982
  0.2982  0.4989  0.4678  0.4678  0.3328  0.4091  0.4091  0.3933  0.3933

  free energy =  -0.143003736889E+04  energy without entropy=  -0.143004454401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0769
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3733: real time    3.3736
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5030: real time    3.5451

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3843099E-03  (-0.5810089E-03)
 number of electron     895.9999557 magnetization 
 augmentation part      199.9107341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.1562  2.1015  2.1015  1.8953  1.2726  1.2726  1.1568  1.1568  1.0856  1.0856
  0.9095  0.9095  0.6899  0.6899  0.6114  0.6114  0.5708  0.5708  0.5225  0.5225
  0.4041  0.4041  0.2523  0.2523  0.3316  0.3316  0.4589  0.4589  0.3920  0.3920
  0.3377  0.3377  0.4201  0.4201  0.4340

  free energy =  -0.143003775320E+04  energy without entropy=  -0.143004479307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    828(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2724: real time    2.2726
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3472: real time    2.3706

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4750418E-04  (-0.6954820E-04)
 number of electron     895.9999557 magnetization 
 augmentation part      199.9107341 magnetization 

  free energy =  -0.143003780070E+04  energy without entropy=  -0.143004476270E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16918.17995-17118.15738-17207.04166  -127.81250  -550.48845  -335.78394
  Hartree  2789.42350  2646.80336  2536.70541  -138.02984  -484.26309  -257.31211
  E(xc)   -3994.11723 -3995.58779 -3995.90732     0.31628    -0.91887     0.05699
  Local    1849.80272  2193.33134  2389.58941   270.14904  1040.39744   592.41994
  n-local -2686.80700 -2686.80700 -2686.80700     0.00000     0.00000     0.00000
  augment  1407.50265  1407.50265  1407.50265     0.00000     0.00000     0.00000
  Kinetic 10516.77154 10516.54231 10527.36859    -2.44707    -4.09535    -3.81877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.23526   -12.00399    -4.22140     2.17591     0.63168    -4.43789
  in kB      -7.98106    -8.52714    -2.99871     1.54567     0.44872    -3.15249
  external pressure =       -6.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     12.20 kB
  Total+kin.    10.701       7.374      18.526       1.033       1.427      -6.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.03780070 eV

  energy  without entropy=    -1430.04476270  energy(sigma->0) =    -1430.04012137
 
 d Force = 0.1400842E+00[ 0.103E-01, 0.270E+00]  d Energy = 0.1397295E+00 0.355E-03
 d Force = 0.1323658E+02[ 0.112E+02, 0.152E+02]  d Ewald  = 0.1323679E+02-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.037801  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.639113 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5291: real time    0.6032
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4648.50       4567.92

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4731: real time   15.8784


--------------------------------------- Iteration    829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7676: real time    3.7679
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8956: real time    3.9245

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1935313E+00  (-0.5626290E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.9071257 magnetization 

  free energy =  -0.143023128448E+04  energy without entropy=  -0.143022497142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0937
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5718: real time    3.5723
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7147: real time    3.7603

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1046128E-01  (-0.1118770E-01)
 number of electron     895.9999655 magnetization 
 augmentation part      199.8987715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1728  2.1261  2.1261  1.9383  1.3158  1.3158  1.1622  1.1622  1.1194  1.1194
  0.8050  0.8050  0.8586  0.8586  0.6426  0.6426  0.4723  0.4723  0.5483  0.5483
  0.5814  0.5814  0.2554  0.2554  0.4577  0.4577  0.3936  0.3936  0.3345  0.3345
  0.3321  0.3321  0.4063  0.4063  0.4023  0.4916  0.4686

  free energy =  -0.143024174577E+04  energy without entropy=  -0.143023551348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4809: real time    3.4812
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6109: real time    3.6450

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4953374E-03  (-0.6127951E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.9001853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1837  2.1397  2.1397  1.9351  1.3830  1.2036  1.2036  1.1883  1.1235  1.1235
  0.9115  0.9115  0.8800  0.8800  0.6474  0.6474  0.4421  0.4421  0.5467  0.5467
  0.4875  0.4875  0.5485  0.5485  0.2600  0.2600  0.4676  0.4676  0.3503  0.3503
  0.3907  0.3907  0.3313  0.3313  0.4508  0.4085  0.4085  0.4036

  free energy =  -0.143024224110E+04  energy without entropy=  -0.143023617409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    829(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0904
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2604: real time    2.2606
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3384: real time    2.3786

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4720026E-04  (-0.6754565E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.9001853 magnetization 

  free energy =  -0.143024228830E+04  energy without entropy=  -0.143023621291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5545: real time    0.5548
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16919.60480-17114.02649-17225.42226  -112.48424  -548.49152  -327.23312
  Hartree  2787.27649  2644.30608  2525.85489  -126.98087  -484.60186  -253.32907
  E(xc)   -3993.80698 -3995.48638 -3995.57495     0.60458    -1.01736     0.00599
  Local    1852.82359  2191.75928  2417.46835   242.77616  1039.11784   580.97596
  n-local -2686.80138 -2686.80138 -2686.80138     0.00000     0.00000     0.00000
  augment  1407.51543  1407.51543  1407.51543     0.00000     0.00000     0.00000
  Kinetic 10515.31231 10515.79848 10527.25550    -1.88779    -3.78275    -4.43249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.91681   -12.56646    -5.33589     2.02784     1.22436    -4.01273
  in kB      -9.17557    -8.92669    -3.79039     1.44049     0.86973    -2.85048
  external pressure =       -7.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     11.42 kB
  Total+kin.     9.347       7.188      17.727       1.219       1.913      -6.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.24228830 eV

  energy  without entropy=    -1430.23621291  energy(sigma->0) =    -1430.24026317
 
 d Force = 0.2048691E+00[ 0.737E-01, 0.336E+00]  d Energy = 0.2044876E+00 0.382E-03
 d Force = 0.1567411E+02[ 0.136E+02, 0.177E+02]  d Ewald  = 0.1567441E+02-0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.242288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.843601 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5450: real time    0.6606
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4651.03       4570.31

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5276: real time   15.9378


--------------------------------------- Iteration    830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0702
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7170: real time    3.7173
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8475: real time    3.8778

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2488637E+00  (-0.5570793E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.8922282 magnetization 

  free energy =  -0.143049110476E+04  energy without entropy=  -0.143047261677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0822
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6032: real time    3.6036
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7322: real time    3.7787

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1030503E-01  (-0.1095050E-01)
 number of electron     895.9999884 magnetization 
 augmentation part      199.8877329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1954  2.1210  2.1210  1.8900  1.5060  1.1948  1.1948  1.0351  1.0351  0.9614
  0.9614  0.8290  0.8290  0.5531  0.5531  0.6682  0.6682  0.6106  0.5214  0.5214
  0.2733  0.2733  0.4622  0.4622  0.3792  0.3792  0.3133  0.3133  0.4078  0.4078
  0.3763  0.3763  0.3850  0.4379  0.4245

  free energy =  -0.143050140979E+04  energy without entropy=  -0.143048303462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5238: real time    3.5244
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6652: real time    3.6952

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4513378E-03  (-0.5996908E-03)
 number of electron     895.9999884 magnetization 
 augmentation part      199.8880254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.1923  2.1030  2.1030  1.9984  1.5244  1.2349  1.2349  1.0321  1.0321  0.9747
  0.9394  0.8766  0.8766  0.7167  0.7167  0.5463  0.5463  0.5582  0.5582  0.5929
  0.2704  0.2704  0.3865  0.3865  0.4641  0.4641  0.3017  0.3017  0.4037  0.4037
  0.3679  0.3679  0.4435  0.4435  0.4300  0.3832

  free energy =  -0.143050186113E+04  energy without entropy=  -0.143048347317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    830(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0809
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2608: real time    2.2610
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3354: real time    2.3690

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1312634E-04  (-0.6293392E-04)
 number of electron     895.9999884 magnetization 
 augmentation part      199.8880254 magnetization 

  free energy =  -0.143050187426E+04  energy without entropy=  -0.143048357186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5539: real time    0.5544
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16923.24481-17110.47526-17243.08002   -95.98366  -544.83283  -317.87677
  Hartree  2783.34605  2641.53659  2515.45447  -115.42358  -483.60515  -248.86649
  E(xc)   -3993.44652 -3995.33256 -3995.19059     0.88734    -1.12014    -0.03797
  Local    1859.74139  2190.83508  2444.12267   213.84742  1034.75334   568.23782
  n-local -2686.73051 -2686.73051 -2686.73051     0.00000     0.00000     0.00000
  augment  1407.54540  1407.54540  1407.54540     0.00000     0.00000     0.00000
  Kinetic 10513.68891 10514.91205 10526.80477    -1.37889    -3.40118    -5.00665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.73157   -13.34069    -6.70529     1.94862     1.79405    -3.55005
  in kB     -10.46469    -9.47667    -4.76316     1.38422     1.27442    -2.52181
  external pressure =       -8.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     10.50 kB
  Total+kin.     7.925       6.855      16.713       1.444       2.400      -5.993


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.50187426 eV

  energy  without entropy=    -1430.48357186  energy(sigma->0) =    -1430.49577346
 
 d Force = 0.2601126E+00[ 0.127E+00, 0.393E+00]  d Energy = 0.2595860E+00 0.527E-03
 d Force = 0.1774631E+02[ 0.156E+02, 0.199E+02]  d Ewald  = 0.1774666E+02-0.343E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.501874  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.103187 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5442: real time    0.6281
    FEWALD:  cpu time    0.0084: real time    0.0087

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4650.33       4569.89

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5411: real time   15.8807


--------------------------------------- Iteration    831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0682
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7232: real time    3.7237
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    3.8554: real time    3.8864

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2928144E+00  (-0.5431836E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.8793302 magnetization 

  free energy =  -0.143079467555E+04  energy without entropy=  -0.143076605367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0927
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6595: real time    3.6635
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7891: real time    3.8509

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1046795E-01  (-0.1107201E-01)
 number of electron     895.9999997 magnetization 
 augmentation part      199.8754158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1628  2.1451  2.1451  1.9087  1.5619  1.2351  1.2351  1.0717  1.0652  1.0652
  1.0433  1.0433  0.8557  0.7317  0.7317  0.5365  0.5365  0.6327  0.6327  0.5833
  0.4744  0.4744  0.2547  0.2547  0.4358  0.4358  0.3630  0.3630  0.3146  0.3146
  0.4562  0.4562  0.4751  0.4134  0.4134  0.3507  0.3698  0.3698

  free energy =  -0.143080514351E+04  energy without entropy=  -0.143077671166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0731
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4478: real time    3.4481
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5799: real time    3.6165

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4039448E-03  (-0.5780294E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.8757610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.1497  2.1497  2.1529  1.7776  1.5880  1.2526  1.2526  1.1233  1.1233  1.1291
  1.0015  1.0015  0.7383  0.7383  0.7758  0.7556  0.7556  0.5347  0.5347  0.5431
  0.5431  0.2524  0.2524  0.5690  0.3621  0.3621  0.4538  0.4538  0.3171  0.3171
  0.3564  0.3564  0.4250  0.4250  0.4538  0.4538  0.3991  0.3991  0.3472

  free energy =  -0.143080554745E+04  energy without entropy=  -0.143077713415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    831(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0722
    SETDIJ:  cpu time    0.0245: real time    0.0245
     EDDAV:  cpu time    2.2257: real time    2.2296
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2894: real time    2.3286

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3419457E-04  (-0.6033618E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.8757610 magnetization 

  free energy =  -0.143080558165E+04  energy without entropy=  -0.143077723338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16929.05608-17107.51031-17259.64659   -78.49532  -539.65999  -307.82401
  Hartree  2777.93371  2638.51397  2505.53651  -103.46353  -481.55762  -243.94253
  E(xc)   -3993.02998 -3995.11545 -3994.74274     1.16304    -1.22655    -0.07537
  Local    1870.23680  2190.63403  2469.24923   183.71418  1027.75868   554.31674
  n-local -2686.62319 -2686.62319 -2686.62319     0.00000     0.00000     0.00000
  augment  1407.62533  1407.62533  1407.62533     0.00000     0.00000     0.00000
  Kinetic 10512.02439 10513.98997 10526.04318    -0.96083    -2.99885    -5.52193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.52051   -14.11714    -8.18975     1.95754     2.31567    -3.04709
  in kB     -11.73548   -10.02822    -5.81765     1.39056     1.64496    -2.16452
  external pressure =       -9.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      9.55 kB
  Total+kin.     6.546       6.514      15.590       1.711       2.866      -5.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.80558165 eV

  energy  without entropy=    -1430.77723338  energy(sigma->0) =    -1430.79613223
 
 d Force = 0.3042260E+00[ 0.169E+00, 0.440E+00]  d Energy = 0.3037074E+00 0.519E-03
 d Force = 0.1941280E+02[ 0.172E+02, 0.216E+02]  d Ewald  = 0.1941316E+02-0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.805582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.406894 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5267: real time    0.5818
    FEWALD:  cpu time    0.0078: real time    0.0081

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4648.08       4571.72

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4763: real time   15.7762


--------------------------------------- Iteration    832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0731
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7218: real time    3.7221
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8843

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3281225E+00  (-0.4274877E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.8704765 magnetization 

  free energy =  -0.143113366997E+04  energy without entropy=  -0.143109845461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1037
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6312: real time    3.6316
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7618: real time    3.8301

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8520252E-02  (-0.9219994E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.8620662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2262  2.2262  2.0106  2.0106  1.4246  1.4246  1.1921  1.1921  1.0463  1.0463
  0.8785  0.8785  0.8253  0.5234  0.5234  0.6762  0.6762  0.5809  0.5809  0.3935
  0.3935  0.2741  0.2741  0.2781  0.3896  0.3896  0.4331  0.4331  0.5238  0.5238
  0.5087  0.4574  0.4255  0.3902  0.3566  0.3381

  free energy =  -0.143114219023E+04  energy without entropy=  -0.143110683693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0688
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.4725: real time    3.4728
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6147: real time    3.6381

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3413740E-03  (-0.5550950E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.8615881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2546  2.2546  2.0402  2.0402  1.5074  1.3281  1.2073  1.2073  1.0736  1.0333
  0.9064  0.9064  0.7829  0.7829  0.8103  0.5262  0.5262  0.5571  0.5571  0.3901
  0.3901  0.5294  0.5294  0.2841  0.2841  0.2754  0.3666  0.3666  0.5020  0.5020
  0.4346  0.4346  0.3285  0.3620  0.4241  0.3969  0.3969

  free energy =  -0.143114253160E+04  energy without entropy=  -0.143110741555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    832(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0703
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2216: real time    2.2219
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2857: real time    2.3204

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9276468E-05  (-0.6417704E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.8615881 magnetization 

  free energy =  -0.143114254088E+04  energy without entropy=  -0.143110730268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2063: real time    0.2064
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16936.96167-17105.11953-17274.78178   -60.24167  -533.12685  -297.19483
  Hartree  2770.50652  2635.25404  2496.53357   -91.32552  -478.30837  -238.46762
  E(xc)   -3992.59075 -3994.86143 -3994.26061     1.42762    -1.33090    -0.10799
  Local    1884.74866  2191.07233  2492.05089   152.85037  1018.17695   539.19613
  n-local -2686.49053 -2686.49053 -2686.49053     0.00000     0.00000     0.00000
  augment  1407.69914  1407.69914  1407.69914     0.00000     0.00000     0.00000
  Kinetic 10510.31891 10512.98570 10524.88385    -0.64800    -2.61652    -5.94446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.40120   -15.09177    -9.99695     2.06279     2.79430    -2.51877
  in kB     -13.07145   -10.72056    -7.10142     1.46532     1.98496    -1.78923
  external pressure =      -10.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      8.45 kB
  Total+kin.     5.127       6.022      14.215       2.017       3.311      -5.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.14254088 eV

  energy  without entropy=    -1431.10730268  energy(sigma->0) =    -1431.13079481
 
 d Force = 0.3371696E+00[ 0.200E+00, 0.474E+00]  d Energy = 0.3369592E+00 0.210E-03
 d Force = 0.2064995E+02[ 0.184E+02, 0.229E+02]  d Ewald  = 0.2065027E+02-0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1205


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.142541  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.743853 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5414: real time    0.6881
    FEWALD:  cpu time    0.0087: real time    0.0092

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4646.25       4571.58

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.4894: real time   15.9223


--------------------------------------- Iteration    833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0724
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7527: real time    3.7530
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8838: real time    3.9154

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3500256E+00  (-0.4464750E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8511068 magnetization 

  free energy =  -0.143149255723E+04  energy without entropy=  -0.143145322417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6476: real time    3.6479
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7866: real time    3.8081

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9136679E-02  (-0.9725930E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8447275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2657  2.2657  2.0752  2.0752  1.6637  1.2667  1.2667  1.2801  1.0979  1.0979
  1.0550  0.8567  0.8567  0.8550  0.8550  0.6822  0.6822  0.5104  0.5104  0.5862
  0.5862  0.3872  0.3872  0.2805  0.2805  0.2788  0.3884  0.3884  0.4620  0.4620
  0.4460  0.4460  0.3850  0.3850  0.3377  0.3495  0.4682  0.4134  0.4461

  free energy =  -0.143150169391E+04  energy without entropy=  -0.143146254477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0770
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3862: real time    3.3865
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5225: real time    3.5585

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3353783E-03  (-0.5274738E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8463846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8109
  2.2687  2.2687  2.0046  1.6317  1.6317  1.2712  1.2712  1.2388  1.2388  1.1810
  0.8542  0.8542  0.8985  0.5479  0.5479  0.6149  0.6149  0.5803  0.5803  0.4048
  0.4048  0.4966  0.4966  0.3944  0.3944  0.4262  0.4262  0.4395  0.3408  0.3408
  0.2927  0.3962  0.3635  0.3326  0.3326

  free energy =  -0.143150202929E+04  energy without entropy=  -0.143146285632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    833(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0755
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2470: real time    2.2473
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3106: real time    2.3507

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2996859E-04  (-0.6236763E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8463846 magnetization 

  free energy =  -0.143150205926E+04  energy without entropy=  -0.143146295614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16946.86006-17103.26834-17288.18321   -41.47836  -525.38735  -286.11625
  Hartree  2761.02919  2632.14564  2488.62006   -79.31717  -474.09984  -232.59138
  E(xc)   -3992.13721 -3994.57404 -3993.74808     1.67589    -1.43629    -0.13151
  Local    1903.20907  2191.70046  2512.05199   121.80866  1006.40686   523.18628
  n-local -2686.34473 -2686.34473 -2686.34473     0.00000     0.00000     0.00000
  augment  1407.76443  1407.76443  1407.76443     0.00000     0.00000     0.00000
  Kinetic 10508.69536 10511.99796 10523.38603    -0.46533    -2.28077    -6.29378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.27543   -16.21010   -12.08497     2.22369     3.20261    -1.94664
  in kB     -14.40282   -11.51498    -8.58466     1.57962     2.27500    -1.38281
  external pressure =      -11.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      7.26 kB
  Total+kin.     3.736       5.412      12.626       2.328       3.711      -5.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.50205926 eV

  energy  without entropy=    -1431.46295614  energy(sigma->0) =    -1431.48902488
 
 d Force = 0.3596586E+00[ 0.221E+00, 0.499E+00]  d Energy = 0.3595184E+00 0.140E-03
 d Force = 0.2144887E+02[ 0.191E+02, 0.238E+02]  d Ewald  = 0.2144910E+02-0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1397


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.502059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.103372 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5319: real time    0.6052
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4648.92       4570.45

    ORTHCH:  cpu time    0.2550: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4732: real time   15.7914


--------------------------------------- Iteration    834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1034
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7459: real time    3.7462
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.9402

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3632039E+00  (-0.4239405E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8362601 magnetization 

  free energy =  -0.143186523315E+04  energy without entropy=  -0.143182462265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0730
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6434: real time    3.6437
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7773: real time    3.8122

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9069669E-02  (-0.9754989E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8297840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.2593  2.2593  2.0750  1.7200  1.7200  1.3815  1.3815  1.3847  1.1196  1.1196
  0.8395  0.8395  0.9121  0.5513  0.5513  0.7233  0.7233  0.5716  0.5716  0.4173
  0.4173  0.3677  0.3677  0.5445  0.4984  0.4984  0.4981  0.4981  0.3788  0.3788
  0.2916  0.3338  0.3338  0.3304  0.3533  0.4035  0.4186

  free energy =  -0.143187430282E+04  energy without entropy=  -0.143183349479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4094: real time    3.4097
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5389: real time    3.5734

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3530788E-03  (-0.5600679E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8303122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  2.2675  2.2675  2.0104  1.8241  1.8241  1.3750  1.3750  1.4253  1.1382  1.1382
  0.8383  0.8383  0.8964  0.5369  0.5369  0.7650  0.6935  0.6935  0.5600  0.5600
  0.6062  0.4199  0.4199  0.5127  0.5127  0.5085  0.3838  0.3838  0.3534  0.3534
  0.2922  0.3376  0.3376  0.3258  0.4286  0.4286  0.4013  0.3768

  free energy =  -0.143187465590E+04  energy without entropy=  -0.143183401108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    834(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.0858
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    2.2627: real time    2.2631
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3451: real time    2.3740

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3683411E-04  (-0.6589891E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8303122 magnetization 

  free energy =  -0.143187469273E+04  energy without entropy=  -0.143183389860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5627: real time    0.5628
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16958.63417-17101.89650-17299.59834   -22.48747  -516.58526  -274.71958
  Hartree  2750.51404  2628.78225  2481.43221   -67.19555  -468.93460  -226.51507
  E(xc)   -3991.67614 -3994.25795 -3993.21800     1.90412    -1.54343    -0.15307
  Local    1924.47837  2192.97914  2529.41268    90.64933   992.61554   506.55593
  n-local -2686.21548 -2686.21548 -2686.21548     0.00000     0.00000     0.00000
  augment  1407.81386  1407.81386  1407.81386     0.00000     0.00000     0.00000
  Kinetic 10507.13784 10511.05492 10521.61474    -0.40531    -2.01818    -6.56145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.21316   -17.37124   -14.38982     2.46512     3.53406    -1.39325
  in kB     -15.77930   -12.33980   -10.22192     1.75112     2.51045    -0.98970
  external pressure =      -12.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      5.98 kB
  Total+kin.     2.322       4.753      10.872       2.658       4.056      -4.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.87469273 eV

  energy  without entropy=    -1431.83389860  energy(sigma->0) =    -1431.86109469
 
 d Force = 0.3730503E+00[ 0.233E+00, 0.513E+00]  d Energy = 0.3726335E+00 0.417E-03
 d Force = 0.2181716E+02[ 0.194E+02, 0.243E+02]  d Ewald  = 0.2181725E+02-0.954E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.874693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.476005 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5253: real time    0.6044
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4648.92       4575.66

    ORTHCH:  cpu time    0.2614: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4799: real time   15.8331


--------------------------------------- Iteration    835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0811
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7310: real time    3.7313
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8580: real time    3.9032

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3673354E+00  (-0.4787515E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8227511 magnetization 

  free energy =  -0.143224199129E+04  energy without entropy=  -0.143220006466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0882
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6583: real time    3.6586
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8412

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1061537E-01  (-0.1121232E-01)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8125461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1962  2.1962  1.9210  1.7767  1.5191  1.3647  1.2518  1.2518  1.1279  1.1279
  0.9228  0.9228  0.6782  0.6782  0.7396  0.6878  0.5019  0.5019  0.5302  0.5302
  0.4103  0.4103  0.3978  0.3978  0.3223  0.3223  0.3108  0.4473  0.4473  0.3624
  0.3624  0.3535  0.3849  0.3982  0.3982

  free energy =  -0.143225260667E+04  energy without entropy=  -0.143221098239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0726
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4020: real time    3.4023
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5356: real time    3.5699

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4059629E-03  (-0.6099854E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8155458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.1973  2.1973  1.9679  1.7694  1.5392  1.3889  1.2503  1.2503  1.1269  1.1269
  0.9135  0.9135  0.8118  0.6725  0.6725  0.5093  0.5093  0.5617  0.5617  0.6274
  0.4197  0.4197  0.4573  0.4573  0.2859  0.3334  0.3334  0.4395  0.4395  0.3167
  0.3723  0.3723  0.3837  0.3837  0.3901  0.3798

  free energy =  -0.143225301263E+04  energy without entropy=  -0.143221149161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    835(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0747
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2447: real time    2.2449
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3101: real time    2.3473

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3639497E-04  (-0.6640821E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8155458 magnetization 

  free energy =  -0.143225304902E+04  energy without entropy=  -0.143221151862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16972.15126-17100.91832-17308.83406    -3.56792  -506.85181  -263.13731
  Hartree  2738.41448  2625.32270  2476.07059   -55.48153  -463.09375  -220.02166
  E(xc)   -3991.22260 -3993.92158 -3992.68408     2.10960    -1.65148    -0.16756
  Local    1949.02286  2194.69901  2542.82906    60.19688   977.24231   489.22354
  n-local -2686.08297 -2686.08297 -2686.08297     0.00000     0.00000     0.00000
  augment  1407.82965  1407.82965  1407.82965     0.00000     0.00000     0.00000
  Kinetic 10505.68215 10510.14690 10519.61849    -0.45986    -1.81490    -6.75637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.13916   -18.55610   -16.88479     2.79717     3.83036    -0.85936
  in kB     -17.14745   -13.18148   -11.99425     1.98699     2.72093    -0.61045
  external pressure =      -14.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.66 kB
  Total+kin.     0.938       4.055       8.978       3.009       4.369      -4.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.25304902 eV

  energy  without entropy=    -1432.21151862  energy(sigma->0) =    -1432.23920556
 
 d Force = 0.3788907E+00[ 0.238E+00, 0.519E+00]  d Energy = 0.3783563E+00 0.534E-03
 d Force = 0.2177397E+02[ 0.193E+02, 0.243E+02]  d Ewald  = 0.2177390E+02 0.718E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.253049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.854362 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5250: real time    0.5965
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4644.84       4576.36

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4240: real time   15.7507


--------------------------------------- Iteration    836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1076
    SETDIJ:  cpu time    0.0253: real time    0.0700
     EDDAV:  cpu time    3.7608: real time    3.7612
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8879: real time    4.0032

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3667210E+00  (-0.5024960E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.8028463 magnetization 

  free energy =  -0.143261973360E+04  energy without entropy=  -0.143257666692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0827
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6354: real time    3.6357
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.8186

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1080535E-01  (-0.1143737E-01)
 number of electron     896.0000051 magnetization 
 augmentation part      199.7975907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.1768  2.1768  1.8544  1.8544  1.5693  1.2395  1.2395  1.2905  1.2905  1.1761
  0.9575  0.9575  0.8788  0.8788  0.7567  0.6281  0.6281  0.4789  0.4789  0.4957
  0.4957  0.5519  0.4124  0.4124  0.4793  0.4793  0.3007  0.3007  0.3814  0.3814
  0.3449  0.3449  0.3634  0.3634  0.3711  0.4018  0.4018  0.4226

  free energy =  -0.143263053895E+04  energy without entropy=  -0.143258754060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0705
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4200: real time    3.4204
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5529: real time    3.5867

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4339734E-03  (-0.5787751E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.7992895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1467  2.1467  1.8913  1.8913  1.6345  1.3518  1.3518  1.2130  1.2130  1.1159
  1.0126  1.0126  0.9131  0.9131  0.4971  0.4971  0.6378  0.6378  0.6669  0.5347
  0.5347  0.4131  0.4131  0.5536  0.4761  0.4761  0.3929  0.3929  0.2921  0.2921
  0.3315  0.3315  0.4234  0.4234  0.4096  0.4096  0.3640  0.3640  0.3682

  free energy =  -0.143263097292E+04  energy without entropy=  -0.143258795379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    836(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0733
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2565: real time    2.2568
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3202: real time    2.3574

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2780727E-04  (-0.6000024E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.7992895 magnetization 

  free energy =  -0.143263100073E+04  energy without entropy=  -0.143258789811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16987.27118-17100.21773-17315.76065    14.97302  -496.30577  -251.49933
  Hartree  2725.04784  2622.37331  2472.03802   -44.07248  -456.63296  -213.41354
  E(xc)   -3990.76770 -3993.56675 -3992.14587     2.28844    -1.76171    -0.17170
  Local    1976.53612  2196.16690  2552.80803    30.58706   960.46262   471.63645
  n-local -2686.01381 -2686.01381 -2686.01381     0.00000     0.00000     0.00000
  augment  1407.85866  1407.85866  1407.85866     0.00000     0.00000     0.00000
  Kinetic 10504.31721 10509.32325 10517.49008    -0.60071    -1.65812    -6.91512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.92433   -19.70765   -19.35701     3.17533     4.10407    -0.36323
  in kB     -18.41556   -13.99949   -13.75041     2.25563     2.91536    -0.25802
  external pressure =      -15.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.38 kB
  Total+kin.    -0.325       3.357       7.097       3.351       4.654      -3.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63100073 eV

  energy  without entropy=    -1432.58789811  energy(sigma->0) =    -1432.61663319
 
 d Force = 0.3786427E+00[ 0.238E+00, 0.519E+00]  d Energy = 0.3779517E+00 0.691E-03
 d Force = 0.2134614E+02[ 0.188E+02, 0.239E+02]  d Ewald  = 0.2134585E+02 0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1345


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.631001  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.232313 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5309: real time    0.6285
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4644.84       4579.17

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4743: real time   15.9382


--------------------------------------- Iteration    837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0853
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7284: real time    3.7287
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8594: real time    3.9047

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3620196E+00  (-0.5703921E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7912421 magnetization 

  free energy =  -0.143299299254E+04  energy without entropy=  -0.143294620452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0746
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6468: real time    3.6472
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.8147

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1152457E-01  (-0.1219044E-01)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7857348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.2966  2.1356  1.9632  1.8749  1.4611  1.4611  1.0828  1.0828  1.0205  1.0205
  0.8971  0.8971  0.7745  0.7745  0.6677  0.6677  0.5751  0.5751  0.5028  0.5028
  0.4255  0.4255  0.2195  0.5166  0.4099  0.4099  0.3407  0.3407  0.4370  0.4370
  0.3290  0.3290  0.4307  0.3854  0.3854  0.3656

  free energy =  -0.143300451710E+04  energy without entropy=  -0.143295781215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0855
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4114: real time    3.4117
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5505: real time    3.5901

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4581305E-03  (-0.6742999E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7853496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.2843  2.1313  1.9869  1.8790  1.5113  1.5113  1.1146  1.1146  1.0203  1.0203
  0.8991  0.8991  0.8084  0.8084  0.8566  0.7187  0.5795  0.5795  0.5000  0.5000
  0.4404  0.4404  0.2209  0.5208  0.3330  0.3330  0.4258  0.4258  0.4402  0.4402
  0.3539  0.3539  0.3189  0.3521  0.3521  0.3636  0.4152

  free energy =  -0.143300497523E+04  energy without entropy=  -0.143295814842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    837(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1055
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3404: real time    2.3406
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4039: real time    2.4736

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4547981E-04  (-0.7726203E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7853496 magnetization 

  free energy =  -0.143300502071E+04  energy without entropy=  -0.143295821289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17003.85082-17099.65340-17320.31570    32.82972  -485.05072  -239.93158
  Hartree  2710.53974  2619.89123  2469.36501   -33.36214  -449.23449  -206.54682
  E(xc)   -3990.32603 -3993.19872 -3991.61686     2.44115    -1.86817    -0.16615
  Local    2006.69717  2197.27590  2559.23482     2.49656   942.04641   453.74964
  n-local -2685.95937 -2685.95937 -2685.95937     0.00000     0.00000     0.00000
  augment  1407.89428  1407.89428  1407.89428     0.00000     0.00000     0.00000
  Kinetic 10503.04752 10508.52596 10515.26487    -0.80524    -1.54878    -7.02931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.58898   -20.85559   -21.76442     3.60005     4.34425     0.07578
  in kB     -19.59806   -14.81494   -15.46053     2.55732     3.08597     0.05383
  external pressure =      -16.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      2.14 kB
  Total+kin.    -1.483       2.640       5.261       3.683       4.898      -3.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.00502071 eV

  energy  without entropy=    -1432.95821289  energy(sigma->0) =    -1432.98941811
 
 d Force = 0.3747836E+00[ 0.235E+00, 0.515E+00]  d Energy = 0.3740200E+00 0.764E-03
 d Force = 0.2057079E+02[ 0.179E+02, 0.232E+02]  d Ewald  = 0.2057030E+02 0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.005021  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.606333 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5371: real time    0.6376
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4642.73       4580.30

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5430: real time   15.9524


--------------------------------------- Iteration    838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0720
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7948: real time    3.7951
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9219: real time    3.9559

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3562326E+00  (-0.7112696E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7770911 magnetization 

  free energy =  -0.143336120785E+04  energy without entropy=  -0.143330757148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0860
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6153: real time    3.6157
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7620: real time    3.7960

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1183359E-01  (-0.1252627E-01)
 number of electron     896.0000012 magnetization 
 augmentation part      199.7723782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.3252  2.0766  2.0766  1.9031  1.5103  1.5103  1.1396  1.1396  0.9567  0.9567
  0.9925  0.9263  0.9263  0.8841  0.8841  0.5347  0.5347  0.5678  0.5678  0.6695
  0.5675  0.5675  0.2214  0.4077  0.4077  0.5161  0.2778  0.3943  0.3943  0.4379
  0.4379  0.3293  0.3293  0.3522  0.3522  0.4563  0.4032  0.4232  0.3671

  free energy =  -0.143337304145E+04  energy without entropy=  -0.143331966279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1276
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3962: real time    3.3965
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5282: real time    3.6197

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5436638E-03  (-0.6777809E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.7727989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.2175  2.0170  2.0170  1.4452  1.4452  1.2763  1.2763  0.9834  0.9834  0.9876
  0.9876  0.7699  0.7699  0.7491  0.7491  0.6161  0.6161  0.5633  0.5633  0.4274
  0.4274  0.4844  0.4844  0.2504  0.2504  0.3680  0.3680  0.3296  0.3296  0.2819
  0.4651  0.4651  0.3753  0.3753  0.4068

  free energy =  -0.143337358511E+04  energy without entropy=  -0.143332027813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    838(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0818
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3871: real time    2.3873
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4520: real time    2.4969

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6145741E-04  (-0.8244479E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.7727989 magnetization 

  free energy =  -0.143337364657E+04  energy without entropy=  -0.143332028999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17021.74702-17099.05708-17322.50445    49.70532  -473.17643  -228.55266
  Hartree  2695.23653  2618.30917  2468.05402   -23.32173  -441.40508  -199.62491
  E(xc)   -3989.89963 -3992.81828 -3991.10670     2.56585    -1.97367    -0.14918
  Local    2039.07814  2197.52005  2562.13001   -23.83782   922.59685   435.88577
  n-local -2685.99121 -2685.99121 -2685.99121     0.00000     0.00000     0.00000
  augment  1407.92925  1407.92925  1407.92925     0.00000     0.00000     0.00000
  Kinetic 10501.87759 10507.81275 10513.08140    -1.03567    -1.47644    -7.10720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.14783   -21.92684   -24.03915     4.07595     4.56524     0.45182
  in kB     -20.70540   -15.57591   -17.07641     2.89538     3.24295     0.32095
  external pressure =      -17.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.98 kB
  Total+kin.    -2.546       1.956       3.520       4.012       5.107      -2.987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.37364657 eV

  energy  without entropy=    -1433.32028999  energy(sigma->0) =    -1433.35586104
 
 d Force = 0.3694292E+00[ 0.231E+00, 0.508E+00]  d Energy = 0.3686259E+00 0.803E-03
 d Force = 0.1948890E+02[ 0.168E+02, 0.222E+02]  d Ewald  = 0.1948826E+02 0.638E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1174


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.373647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.974959 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5424: real time    0.6820
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4644.42       4583.67

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6304: real time   16.0899


--------------------------------------- Iteration    839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0708
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.8524: real time    3.8528
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9823: real time    4.0134

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3498199E+00  (-0.7255202E-02)
 number of electron     896.0000107 magnetization 
 augmentation part      199.7660060 magnetization 

  free energy =  -0.143372340497E+04  energy without entropy=  -0.143366098552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0921
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6029: real time    3.6033
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7479: real time    3.7899

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1240588E-01  (-0.1309388E-01)
 number of electron     896.0000107 magnetization 
 augmentation part      199.7574058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1827  2.0658  2.0658  1.4651  1.4651  1.2773  1.2773  1.0663  1.0663  1.0119
  1.0119  0.8312  0.8312  0.7607  0.7607  0.5959  0.5959  0.6382  0.6382  0.5133
  0.5133  0.4142  0.4142  0.4948  0.4948  0.2652  0.2652  0.3420  0.3420  0.2889
  0.2997  0.3743  0.3743  0.3957  0.3957  0.4147  0.4147

  free energy =  -0.143373581084E+04  energy without entropy=  -0.143367330859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0280
     EDDAV:  cpu time    3.4035: real time    3.4039
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time    3.5344: real time    3.5822

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5463654E-03  (-0.6856189E-03)
 number of electron     896.0000107 magnetization 
 augmentation part      199.7598220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1379  2.1379  2.0710  1.4756  1.4756  1.2625  1.2625  1.1431  1.1431  0.9551
  0.9551  0.9902  0.9902  0.7609  0.7609  0.5923  0.5923  0.6199  0.6199  0.5338
  0.5338  0.4703  0.4703  0.4134  0.4134  0.2612  0.2612  0.3293  0.3293  0.4732
  0.4732  0.2881  0.3131  0.3774  0.3774  0.4001  0.4001  0.3928

  free energy =  -0.143373635721E+04  energy without entropy=  -0.143367396479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    839(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0835
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4743: real time    2.4746
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5606: real time    2.5851

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5798799E-04  (-0.7623212E-04)
 number of electron     896.0000107 magnetization 
 augmentation part      199.7598220 magnetization 

  free energy =  -0.143373641520E+04  energy without entropy=  -0.143367407657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17040.81475-17098.24043-17322.39297    65.32220  -460.76052  -217.47172
  Hartree  2678.75715  2616.95037  2468.69310   -13.92006  -433.08119  -192.51226
  E(xc)   -3989.50250 -3992.44707 -3990.63392     2.65999    -2.07900    -0.11801
  Local    2073.80417  2197.27290  2560.81079   -48.25368   902.10887   418.00263
  n-local -2686.05070 -2686.05070 -2686.05070     0.00000     0.00000     0.00000
  augment  1407.92179  1407.92179  1407.92179     0.00000     0.00000     0.00000
  Kinetic 10500.78139 10507.17389 10510.96863    -1.26134    -1.39090    -7.14981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.73493   -23.05072   -26.31475     4.54711     4.79726     0.75083
  in kB     -21.83281   -16.37427   -18.69290     3.23008     3.40777     0.53336
  external pressure =      -18.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.21 kB
  Total+kin.    -3.611       1.215       1.779       4.299       5.300      -2.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.73641520 eV

  energy  without entropy=    -1433.67407657  energy(sigma->0) =    -1433.71563566
 
 d Force = 0.3633986E+00[ 0.226E+00, 0.501E+00]  d Energy = 0.3627686E+00 0.630E-03
 d Force = 0.1814049E+02[ 0.154E+02, 0.209E+02]  d Ewald  = 0.1813974E+02 0.748E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1641


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.736415  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.337728 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5452: real time    0.6278
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4644.14       4582.55

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7888: real time   16.1552


--------------------------------------- Iteration    840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0864
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7705: real time    3.7712
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0624: real time    0.0627
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9038: real time    3.9512

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3437530E+00  (-0.6770773E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7487695 magnetization 

  free energy =  -0.143408011023E+04  energy without entropy=  -0.143400754062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0774
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6188: real time    3.6196
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7540: real time    3.7911

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1222499E-01  (-0.1289585E-01)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7431529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.2275  2.0253  2.0253  1.5789  1.3851  1.3851  1.1800  1.1800  0.9924  0.9924
  0.8487  0.8487  0.7709  0.4840  0.4840  0.6249  0.6249  0.6199  0.6199  0.4623
  0.4623  0.2023  0.2369  0.4077  0.4077  0.3478  0.3478  0.4980  0.3256  0.4434
  0.4434  0.4090  0.4090  0.3784  0.3784

  free energy =  -0.143409233521E+04  energy without entropy=  -0.143402001146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4362: real time    3.4498
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5655: real time    3.6115

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5294157E-03  (-0.6751558E-03)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7451437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.2372  2.0244  2.0244  1.5822  1.3986  1.3986  1.1936  1.1936  1.0561  1.0561
  0.8633  0.8633  0.7364  0.7364  0.4773  0.4773  0.6012  0.6012  0.6309  0.4684
  0.4684  0.2028  0.4765  0.4765  0.2312  0.4048  0.4048  0.3427  0.3427  0.4734
  0.4434  0.4434  0.3336  0.3336  0.3609  0.3609

  free energy =  -0.143409286463E+04  energy without entropy=  -0.143402047944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    840(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0760
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.3598: real time    2.3600
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4209: real time    2.4639

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3648313E-04  (-0.7387041E-04)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7451437 magnetization 

  free energy =  -0.143409290111E+04  energy without entropy=  -0.143402048107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5705: real time    0.5707
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0638: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17060.90758-17097.00318-17320.10434    79.43073  -447.86766  -206.78800
  Hartree  2661.84103  2616.10984  2470.49631    -5.66361  -424.18209  -185.32530
  E(xc)   -3989.14190 -3992.08383 -3990.20411     2.71911    -2.17548    -0.07145
  Local    2109.96108  2196.00713  2556.18168   -70.04200   880.57758   400.33040
  n-local -2686.16499 -2686.16499 -2686.16499     0.00000     0.00000     0.00000
  augment  1407.86972  1407.86972  1407.86972     0.00000     0.00000     0.00000
  Kinetic 10499.84038 10506.59283 10509.00947    -1.44852    -1.31226    -7.16054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.33375   -24.30397   -28.54774     4.99571     5.04010     0.98510
  in kB     -22.96854   -17.26452   -20.27912     3.54874     3.58028     0.69977
  external pressure =      -20.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.41 kB
  Total+kin.    -4.666       0.364       0.068       4.537       5.476      -2.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09290111 eV

  energy  without entropy=    -1434.02048107  energy(sigma->0) =    -1434.06876110
 
 d Force = 0.3571029E+00[ 0.221E+00, 0.493E+00]  d Energy = 0.3564859E+00 0.617E-03
 d Force = 0.1656808E+02[ 0.138E+02, 0.193E+02]  d Ewald  = 0.1656732E+02 0.758E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.092901  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.694214 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5418: real time    0.6338
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4642.17       4586.06

    ORTHCH:  cpu time    0.2570: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6262: real time   16.0414


--------------------------------------- Iteration    841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0722
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.8162: real time    3.8165
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9449: real time    3.9777

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3384166E+00  (-0.6704414E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7362930 magnetization 

  free energy =  -0.143443128125E+04  energy without entropy=  -0.143434952711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0753
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6467: real time    3.6470
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.8163

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1140587E-01  (-0.1225770E-01)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7339804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.2975  1.9058  1.9058  1.6191  1.6191  1.3497  1.3497  1.3801  1.1002  1.1002
  0.8604  0.8604  0.8032  0.8032  0.5099  0.5099  0.6069  0.6069  0.5700  0.5700
  0.5673  0.5673  0.2304  0.2304  0.4325  0.4325  0.4869  0.4333  0.4333  0.3365
  0.3365  0.4032  0.4032  0.3255  0.3552  0.3552  0.3969  0.3969

  free energy =  -0.143444268712E+04  energy without entropy=  -0.143436126303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0760
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5127: real time    3.5130
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6425: real time    3.6832

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5536172E-03  (-0.6824931E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7330118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.2649  2.0104  1.8832  1.8832  1.4592  1.4592  1.3287  1.3287  1.1247  1.1247
  0.8194  0.8194  0.8492  0.8492  0.6255  0.6255  0.6475  0.6475  0.5131  0.5131
  0.2112  0.2112  0.5153  0.5153  0.4442  0.4442  0.4608  0.4608  0.3382  0.3382
  0.3015  0.4115  0.4115  0.4787  0.4617  0.3831  0.3831  0.3594  0.3767

  free energy =  -0.143444324073E+04  energy without entropy=  -0.143436157619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    841(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0738
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3285: real time    2.3289
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3901: real time    2.4301

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2843310E-04  (-0.7603947E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7330118 magnetization 

  free energy =  -0.143444326917E+04  energy without entropy=  -0.143436167733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.87851-17095.13745-17315.81080    91.81438  -434.54995  -196.58907
  Hartree  2644.03729  2616.54994  2474.03529     1.72819  -414.58694  -178.25957
  E(xc)   -3988.81503 -3991.72194 -3989.80751     2.75125    -2.25819    -0.01075
  Local    2148.03109  2192.92947  2547.98924   -89.30088   857.90806   383.11078
  n-local -2686.31062 -2686.31062 -2686.31062     0.00000     0.00000     0.00000
  augment  1407.82165  1407.82165  1407.82165     0.00000     0.00000     0.00000
  Kinetic 10498.99630 10506.01698 10507.15954    -1.58620    -1.23846    -7.13961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.74931   -25.48345   -30.55469     5.40674     5.27452     1.11177
  in kB     -23.97410   -18.10238   -21.70477     3.84072     3.74680     0.78975
  external pressure =      -21.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.50 kB
  Total+kin.    -5.574      -0.450      -1.484       4.719       5.622      -1.876


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.44326917 eV

  energy  without entropy=    -1434.36167733  energy(sigma->0) =    -1434.41607189
 
 d Force = 0.3509635E+00[ 0.216E+00, 0.486E+00]  d Energy = 0.3503681E+00 0.595E-03
 d Force = 0.1481199E+02[ 0.121E+02, 0.176E+02]  d Ewald  = 0.1481134E+02 0.649E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.443269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.044582 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5412: real time    0.6381
    FEWALD:  cpu time    0.0089: real time    0.0092

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4639.92       4590.00

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7201: real time   16.0634


--------------------------------------- Iteration    842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0670
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.8130: real time    3.8133
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9427: real time    3.9691

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3315090E+00  (-0.6898710E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7256114 magnetization 

  free energy =  -0.143477474975E+04  energy without entropy=  -0.143468683074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0724
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6224: real time    3.6228
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7563: real time    3.7890

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1125861E-01  (-0.1201995E-01)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7215241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.0972  2.0972  1.9721  1.9721  1.4333  1.4333  1.1339  1.1339  1.1831  0.9891
  0.8943  0.8943  0.7504  0.5291  0.5291  0.5694  0.5694  0.5638  0.5638  0.4550
  0.4550  0.2517  0.2517  0.3528  0.3528  0.2870  0.4338  0.4338  0.4294  0.4294
  0.4755  0.4585  0.3718  0.3718  0.3846  0.3588

  free energy =  -0.143478600836E+04  energy without entropy=  -0.143469810617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0739
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4118: real time    3.4121
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.5421: real time    3.5820

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5173518E-03  (-0.6415761E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7223187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1096  2.1096  1.9090  1.9090  1.4784  1.4784  1.1787  1.1787  1.1783  0.9728
  0.8918  0.8918  0.8277  0.5752  0.5752  0.5725  0.5725  0.5955  0.5955  0.4852
  0.4852  0.2417  0.2417  0.3746  0.3746  0.3312  0.3312  0.4380  0.4380  0.2975
  0.4970  0.4217  0.4217  0.4450  0.3718  0.3718  0.3883

  free energy =  -0.143478652571E+04  energy without entropy=  -0.143469858240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    842(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0640
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3288: real time    2.3290
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4023: real time    2.4220

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4847805E-04  (-0.7182188E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7223187 magnetization 

  free energy =  -0.143478657419E+04  energy without entropy=  -0.143469862477E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5653: real time    0.5672
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.57895-17092.43527-17309.72034   102.29895  -420.84857  -186.94746
  Hartree  2625.90465  2618.50224  2478.68676     8.08386  -404.97647  -171.32264
  E(xc)   -3988.52289 -3991.36510 -3989.45046     2.75271    -2.33125     0.05972
  Local    2187.31708  2187.58788  2537.06094  -105.74136   834.83016   366.42016
  n-local -2686.48371 -2686.48371 -2686.48371     0.00000     0.00000     0.00000
  augment  1407.79161  1407.79161  1407.79161     0.00000     0.00000     0.00000
  Kinetic 10498.27137 10505.44700 10505.48937    -1.64624    -1.14787    -7.08076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.93231   -26.58682   -32.25731     5.74791     5.52600     1.12902
  in kB     -24.81445   -18.88617   -22.91424     4.08307     3.92544     0.80201
  external pressure =      -22.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.45 kB
  Total+kin.    -6.301      -1.223      -2.823       4.824       5.756      -1.601


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.78657419 eV

  energy  without entropy=    -1434.69862477  energy(sigma->0) =    -1434.75725771
 
 d Force = 0.3439141E+00[ 0.209E+00, 0.479E+00]  d Energy = 0.3433050E+00 0.609E-03
 d Force = 0.1290834E+02[ 0.101E+02, 0.157E+02]  d Ewald  = 0.1290787E+02 0.471E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1789


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.786574  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.387887 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5332: real time    0.6299
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4639.50       4588.88

    ORTHCH:  cpu time    0.2654: real time    0.2655
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6027: real time   16.0215


--------------------------------------- Iteration    843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0621
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7149: real time    3.7154
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8423: real time    3.8676

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3232239E+00  (-0.6087970E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.7160321 magnetization 

  free energy =  -0.143510974958E+04  energy without entropy=  -0.143501975962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0760
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6317: real time    3.6326
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7711: real time    3.8034

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1059134E-01  (-0.1134165E-01)
 number of electron     895.9999902 magnetization 
 augmentation part      199.7101508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.1568  2.1568  1.9499  1.9499  1.4539  1.4539  1.2406  1.2406  1.1936  0.9028
  0.9028  0.9288  0.7941  0.7941  0.7445  0.5615  0.5615  0.5744  0.5744  0.6644
  0.4187  0.4187  0.5160  0.5160  0.2433  0.2433  0.2558  0.4286  0.4286  0.4535
  0.4535  0.3578  0.3578  0.3733  0.3733  0.3288  0.3814  0.3814  0.4225

  free energy =  -0.143512034092E+04  energy without entropy=  -0.143503063669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0868
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4388: real time    3.4391
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5733: real time    3.6210

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4421504E-03  (-0.6133247E-03)
 number of electron     895.9999902 magnetization 
 augmentation part      199.7112141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.2073  1.8896  1.8896  1.8568  1.3098  1.3098  1.2401  1.2401  0.9317  0.9317
  0.9244  0.9244  0.4783  0.4783  0.6572  0.6572  0.5947  0.5947  0.5920  0.5920
  0.2317  0.3426  0.3426  0.2718  0.2718  0.4037  0.4037  0.3159  0.4776  0.4097
  0.4097  0.3744  0.3744  0.4214  0.4214

  free energy =  -0.143512078307E+04  energy without entropy=  -0.143503097960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    843(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2821: real time    2.2823
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3461: real time    2.3781

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4011629E-04  (-0.6576892E-04)
 number of electron     895.9999902 magnetization 
 augmentation part      199.7112141 magnetization 

  free energy =  -0.143512082319E+04  energy without entropy=  -0.143503111683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.85545-17088.69873-17302.06856   110.75444  -406.79323  -177.91878
  Hartree  2607.22899  2621.23189  2484.75217    13.34511  -394.68764  -164.47215
  E(xc)   -3988.27655 -3991.02628 -3989.13349     2.72892    -2.38637     0.14722
  Local    2227.70506  2180.41267  2523.13694  -119.19072   810.67821   350.29297
  n-local -2686.67517 -2686.67517 -2686.67517     0.00000     0.00000     0.00000
  augment  1407.75809  1407.75809  1407.75809     0.00000     0.00000     0.00000
  Kinetic 10497.66162 10504.90951 10504.01702    -1.65310    -1.05951    -7.01634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.08489   -27.71949   -33.84447     5.98466     5.75146     1.03292
  in kB     -25.63319   -19.69077   -24.04170     4.25125     4.08560     0.73375
  external pressure =      -23.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -4.37 kB
  Total+kin.    -6.992      -2.025      -4.086       4.832       5.851      -1.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.12082319 eV

  energy  without entropy=    -1435.03111683  energy(sigma->0) =    -1435.09092107
 
 d Force = 0.3346175E+00[ 0.200E+00, 0.470E+00]  d Energy = 0.3342490E+00 0.368E-03
 d Force = 0.1088853E+02[ 0.811E+01, 0.137E+02]  d Ewald  = 0.1088832E+02 0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.120823  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.722136 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5303: real time    0.6059
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4638.80       4591.69

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4788: real time   15.8199


--------------------------------------- Iteration    844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0857
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7491: real time    3.7494
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8745: real time    3.9326

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3088333E+00  (-0.6300767E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7036018 magnetization 

  free energy =  -0.143542961640E+04  energy without entropy=  -0.143534290350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.1089
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6165: real time    3.6167
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7528: real time    3.8179

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1150805E-01  (-0.1216236E-01)
 number of electron     895.9999990 magnetization 
 augmentation part      199.6982889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.2032  1.9279  1.9279  1.8641  1.3090  1.3090  1.2693  1.2693  1.0079  1.0079
  0.9334  0.9334  0.7227  0.7227  0.5172  0.5172  0.6627  0.5781  0.5781  0.5384
  0.5384  0.4532  0.4532  0.2039  0.3502  0.3502  0.2567  0.2740  0.4003  0.4003
  0.3565  0.3565  0.3383  0.4615  0.4326  0.4326  0.4059

  free energy =  -0.143544112445E+04  energy without entropy=  -0.143535448295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0757
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4487: real time    3.4490
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5795: real time    3.6195

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5089498E-03  (-0.6202408E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7007679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.1979  1.9109  1.9109  1.8743  1.3071  1.3071  1.2742  1.2742  0.9690  0.9690
  0.8930  0.8930  0.8508  0.8508  0.6065  0.6065  0.6588  0.4474  0.4474  0.5454
  0.5454  0.2141  0.4942  0.4942  0.2561  0.3517  0.3517  0.2999  0.3361  0.3361
  0.4489  0.4489  0.3993  0.3993  0.4635  0.3870  0.4058  0.4231

  free energy =  -0.143544163340E+04  energy without entropy=  -0.143535494773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    844(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0764
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.3060: real time    2.3066
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3815: real time    2.4101

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4261544E-04  (-0.6506095E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7007679 magnetization 

  free energy =  -0.143544167602E+04  energy without entropy=  -0.143535498601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.55300-17083.75465-17293.09869   117.10166  -392.40094  -169.54064
  Hartree  2588.49550  2625.03363  2491.82304    17.45880  -383.95681  -157.57519
  E(xc)   -3988.07431 -3990.70366 -3988.85376     2.68467    -2.42218     0.24354
  Local    2268.59792  2171.02637  2506.91084  -129.51804   785.70896   334.60429
  n-local -2686.83235 -2686.83235 -2686.83235     0.00000     0.00000     0.00000
  augment  1407.73091  1407.73091  1407.73091     0.00000     0.00000     0.00000
  Kinetic 10497.17410 10504.40133 10502.75424    -1.60340    -0.98098    -6.90181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.09271   -28.72989   -35.19725     6.12370     5.94805     0.83018
  in kB     -26.34911   -20.40851   -25.00265     4.35002     4.22524     0.58972
  external pressure =      -23.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.17 kB
  Total+kin.    -7.567      -2.749      -5.190       4.751       5.908      -1.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.44167602 eV

  energy  without entropy=    -1435.35498601  energy(sigma->0) =    -1435.41277935
 
 d Force = 0.3212402E+00[ 0.185E+00, 0.458E+00]  d Energy = 0.3208528E+00 0.387E-03
 d Force = 0.8783632E+01[ 0.601E+01, 0.116E+02]  d Ewald  = 0.8783749E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.441676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.042989 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5270: real time    0.5835
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4635.56       4593.66

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5351: real time   15.8904


--------------------------------------- Iteration    845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6820: real time    3.6826
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8106: real time    3.8391

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2900573E+00  (-0.6598287E-02)
 number of electron     896.0000039 magnetization 
 augmentation part      199.6939241 magnetization 

  free energy =  -0.143573169073E+04  energy without entropy=  -0.143565206536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0691
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6497: real time    3.6500
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8153

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1187268E-01  (-0.1249359E-01)
 number of electron     896.0000039 magnetization 
 augmentation part      199.6916542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  2.1851  1.8381  1.8381  1.6423  1.3729  1.3729  1.2046  1.0987  1.0987  0.7620
  0.7620  0.7548  0.7548  0.6047  0.6047  0.6977  0.4595  0.4595  0.5800  0.5800
  0.2085  0.4608  0.4608  0.4385  0.4385  0.3214  0.3214  0.2942  0.4878  0.3429
  0.3429  0.4337  0.3960  0.3960  0.3919

  free energy =  -0.143574356341E+04  energy without entropy=  -0.143566406929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0925
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4199: real time    3.4202
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5650: real time    3.6049

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5232063E-03  (-0.6406545E-03)
 number of electron     896.0000039 magnetization 
 augmentation part      199.6915435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  2.1839  1.8027  1.8027  1.5774  1.5774  1.3200  1.3200  1.0826  1.0826  0.8366
  0.8366  0.7584  0.7584  0.6921  0.5712  0.5712  0.4448  0.4448  0.6277  0.6277
  0.5688  0.4434  0.4434  0.3824  0.3824  0.2547  0.3031  0.3031  0.2790  0.5106
  0.3492  0.3492  0.3924  0.4258  0.4258  0.4315

  free energy =  -0.143574408662E+04  energy without entropy=  -0.143566444310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    845(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3311: real time    2.3314
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4027: real time    2.4275

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3656808E-04  (-0.6843227E-04)
 number of electron     896.0000039 magnetization 
 augmentation part      199.6915435 magnetization 

  free energy =  -0.143574412319E+04  energy without entropy=  -0.143566460081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.51232-17077.46317-17283.05317   121.31065  -377.67838  -161.83109
  Hartree  2569.74272  2630.13969  2499.94419    20.34765  -372.97311  -151.03161
  E(xc)   -3987.90557 -3990.39691 -3988.60699     2.61956    -2.44059     0.34726
  Local    2309.91007  2159.13951  2488.62546  -136.62547   760.10043   319.82493
  n-local -2686.97204 -2686.97204 -2686.97204     0.00000     0.00000     0.00000
  augment  1407.74221  1407.74221  1407.74221     0.00000     0.00000     0.00000
  Kinetic 10496.76651 10503.93058 10501.72934    -1.50660    -0.90954    -6.73615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.85989   -29.51161   -36.22247     6.14579     6.09881     0.57335
  in kB     -26.89408   -20.96381   -25.73093     4.36571     4.33234     0.40729
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.78 kB
  Total+kin.    -7.959      -3.315      -6.072       4.572       5.918      -1.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74412319 eV

  energy  without entropy=    -1435.66460081  energy(sigma->0) =    -1435.71761573
 
 d Force = 0.3024445E+00[ 0.165E+00, 0.440E+00]  d Energy = 0.3024472E+00-0.269E-05
 d Force = 0.6622065E+01[ 0.385E+01, 0.939E+01]  d Ewald  = 0.6622523E+01-0.458E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0105

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.744123  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.345436 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5426: real time    0.6034
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4635.84       4592.53

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5473: real time   15.8000


--------------------------------------- Iteration    846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0693
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7401: real time    3.7405
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.8991

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2645218E+00  (-0.7412871E-02)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6896397 magnetization 

  free energy =  -0.143600860838E+04  energy without entropy=  -0.143593863970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0918
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6658: real time    3.6661
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7954: real time    3.8521

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1293025E-01  (-0.1355122E-01)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6851877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  2.1015  1.7760  1.7760  1.7582  1.4716  1.4716  1.4255  1.1702  1.1702  0.8819
  0.8819  0.7535  0.7535  0.4853  0.4853  0.5985  0.5985  0.6608  0.6608  0.7057
  0.6473  0.4736  0.4736  0.3025  0.3025  0.2689  0.2689  0.3892  0.3892  0.3308
  0.3561  0.3561  0.3953  0.3953  0.4922  0.4611  0.4611  0.4086

  free energy =  -0.143602153862E+04  energy without entropy=  -0.143595163825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0819
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4192: real time    3.4195
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5628: real time    3.5968

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5515274E-03  (-0.6902648E-03)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6848388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1009  1.8037  1.8037  1.7434  1.5888  1.5888  1.4489  1.2020  1.2020  0.8787
  0.8787  0.7600  0.7600  0.8208  0.6476  0.6476  0.6564  0.6564  0.4698  0.4698
  0.6474  0.4794  0.4794  0.5596  0.4059  0.4059  0.2789  0.2789  0.3256  0.3256
  0.5186  0.4563  0.4552  0.3985  0.3985  0.3346  0.3574  0.3574  0.3972

  free energy =  -0.143602209015E+04  energy without entropy=  -0.143595217299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    846(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0913
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4305: real time    2.4307
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4948: real time    2.5497

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4029214E-04  (-0.9378970E-04)
 number of electron     896.0000120 magnetization 
 augmentation part      199.6848388 magnetization 

  free energy =  -0.143602213044E+04  energy without entropy=  -0.143595211425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5639: real time    0.5652
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0025
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.57579-17069.72688-17272.15966   123.40169  -362.62368  -154.79003
  Hartree  2550.72371  2636.41890  2508.88548    22.41361  -361.73073  -144.63871
  E(xc)   -3987.78092 -3990.12136 -3988.39827     2.53804    -2.43832     0.44955
  Local    2351.64581  2144.71591  2468.65916  -140.93865   733.87092   305.67504
  n-local -2687.04367 -2687.04367 -2687.04367     0.00000     0.00000     0.00000
  augment  1407.78367  1407.78367  1407.78367     0.00000     0.00000     0.00000
  Kinetic 10496.42021 10503.50185 10500.91633    -1.37447    -0.83472    -6.47334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.45847   -30.10306   -36.98844     6.04022     6.24347     0.22251
  in kB     -27.31929   -21.38396   -26.27504     4.29072     4.43510     0.15806
  external pressure =      -24.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.25 kB
  Total+kin.    -8.221      -3.751      -6.780       4.290       5.915      -1.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02213044 eV

  energy  without entropy=    -1435.95211425  energy(sigma->0) =    -1435.99879171
 
 d Force = 0.2775700E+00[ 0.138E+00, 0.417E+00]  d Energy = 0.2780073E+00-0.437E-03
 d Force = 0.4432357E+01[ 0.167E+01, 0.720E+01]  d Ewald  = 0.4433162E+01-0.805E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.1593


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.022130  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.623443 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5433: real time    0.6565
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4635.42       4595.34

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6987: real time   16.1264


--------------------------------------- Iteration    847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0815
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.7643: real time    3.7647
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8985: real time    3.9366

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2321786E+00  (-0.8423540E-02)
 number of electron     896.0000231 magnetization 
 augmentation part      199.6832067 magnetization 

  free energy =  -0.143625426876E+04  energy without entropy=  -0.143619520065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0809
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6386: real time    3.6390
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7701: real time    3.8152

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1381585E-01  (-0.1480129E-01)
 number of electron     896.0000231 magnetization 
 augmentation part      199.6732753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  1.9434  1.9434  1.6406  1.6406  1.6924  1.4881  1.4881  1.2423  1.2423  0.8098
  0.8098  0.7894  0.7471  0.7471  0.6016  0.6016  0.6201  0.6201  0.4893  0.4893
  0.5769  0.4147  0.4147  0.3300  0.3300  0.3172  0.3172  0.3132  0.3302  0.4885
  0.4885  0.4008  0.4008  0.4439  0.4439  0.4642

  free energy =  -0.143626808461E+04  energy without entropy=  -0.143620860331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0911
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6317: real time    3.6320
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7623: real time    3.8183

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6221815E-03  (-0.8753432E-03)
 number of electron     896.0000231 magnetization 
 augmentation part      199.6756282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  1.9195  1.8063  1.6642  1.6642  1.6994  1.5182  1.5182  1.3150  1.3150  0.8706
  0.8706  0.7401  0.7401  0.7773  0.7347  0.6201  0.6201  0.6871  0.5317  0.5317
  0.4262  0.4262  0.2828  0.2828  0.4805  0.4805  0.3692  0.3692  0.3340  0.3340
  0.3251  0.3719  0.3719  0.5063  0.4362  0.4362  0.4704

  free energy =  -0.143626870679E+04  energy without entropy=  -0.143620970628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1049
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.6615: real time    2.6618
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    2.7927: real time    2.8627

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.2318664E-04  (-0.1170150E-03)
 number of electron     896.0000231 magnetization 
 augmentation part      199.6752293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.0627  1.9481  1.8274  1.8274  1.7155  1.4929  1.4929  1.2636  1.2636  0.9806
  0.9806  0.8052  0.8052  0.7936  0.7369  0.7369  0.6086  0.6086  0.5770  0.5770
  0.4328  0.4328  0.4910  0.4910  0.3211  0.3211  0.3026  0.3026  0.3763  0.3763
  0.5077  0.3422  0.3422  0.3814  0.3814  0.4434  0.4434  0.4719

  free energy =  -0.143626872998E+04  energy without entropy=  -0.143620955419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    847(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0797
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2744: real time    2.2746
       DOS:  cpu time    0.0019: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.3387: real time    2.3830

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.8299918E-05  (-0.5656923E-04)
 number of electron     896.0000231 magnetization 
 augmentation part      199.6752293 magnetization 

  free energy =  -0.143626872168E+04  energy without entropy=  -0.143620963188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2095: real time    0.2095
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.58719-17060.49581-17260.62552   123.44196  -347.23127  -148.39823
  Hartree  2531.58060  2643.43968  2519.31455    23.12837  -349.76874  -138.44367
  E(xc)   -3987.74249 -3989.92178 -3988.27091     2.44407    -2.41882     0.54958
  Local    2393.28227  2127.96716  2446.31796  -141.91813   706.48261   292.25255
  n-local -2686.95564 -2686.95564 -2686.95564     0.00000     0.00000     0.00000
  augment  1407.71639  1407.71639  1407.71639     0.00000     0.00000     0.00000
  Kinetic 10496.04845 10503.07374 10500.31369    -1.25007    -0.76019    -6.15155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.28910   -30.80774   -37.82097     5.84621     6.30360    -0.19132
  in kB     -27.90934   -21.88453   -26.86643     4.15290     4.47781    -0.13590
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.82 kB
  Total+kin.    -8.638      -4.269      -7.547       3.935       5.844      -1.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.26872168 eV

  energy  without entropy=    -1436.20963188  energy(sigma->0) =    -1436.24902508
 
 d Force = 0.2464648E+00[ 0.105E+00, 0.388E+00]  d Energy = 0.2465912E+00-0.126E-03
 d Force = 0.2245479E+01[-0.508E+00, 0.500E+01]  d Ewald  = 0.2246540E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.268722  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.870034 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5385: real time    0.6324
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4638.52       4596.33

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   18.5495: real time   19.0124


--------------------------------------- Iteration    848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0660
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7482: real time    3.7485
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8781: real time    3.9065

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1966776E+00  (-0.7432955E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6654479 magnetization 

  free energy =  -0.143646540756E+04  energy without entropy=  -0.143641660249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0832
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5776: real time    3.5779
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7157: real time    3.7535

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1231491E-01  (-0.1362868E-01)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6631483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.3618  2.0228  1.7674  1.6404  1.6404  1.6719  1.3586  1.3076  1.1107  0.9833
  0.9833  0.8083  0.8083  0.5923  0.5923  0.6255  0.5924  0.5924  0.4579  0.4579
  0.5072  0.5072  0.4192  0.4192  0.2888  0.2888  0.3425  0.3425  0.4713  0.3814
  0.3814  0.4357  0.3671  0.3671  0.3699

  free energy =  -0.143647772247E+04  energy without entropy=  -0.143642867049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0855
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5019: real time    3.5022
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6317: real time    3.6822

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5363166E-03  (-0.8583180E-03)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6645779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.3636  2.0076  1.7340  1.7340  1.6605  1.6605  1.5199  1.2199  1.1084  0.9993
  0.9993  0.8538  0.8538  0.5776  0.5776  0.6609  0.6057  0.6057  0.4826  0.4826
  0.4111  0.4111  0.3235  0.3235  0.2956  0.2956  0.3595  0.3595  0.4964  0.4964
  0.4596  0.4596  0.3356  0.4036  0.3731  0.3731

  free energy =  -0.143647825879E+04  energy without entropy=  -0.143642938328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    848(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0800
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.5742: real time    2.5744
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.6479: real time    2.6824

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2880085E-04  (-0.9737233E-04)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6645779 magnetization 

  free energy =  -0.143647828759E+04  energy without entropy=  -0.143642941855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2004: real time    0.2003
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.39496-17049.78045-17248.62593   121.54049  -331.49395  -142.62088
  Hartree  2512.80004  2651.83632  2529.41505    22.87058  -337.55757  -132.40798
  E(xc)   -3987.74704 -3989.76864 -3988.19141     2.33231    -2.38496     0.63880
  Local    2434.46035  2108.42858  2423.81120  -140.16548   678.41655   279.45073
  n-local -2686.83425 -2686.83425 -2686.83425     0.00000     0.00000     0.00000
  augment  1407.65392  1407.65392  1407.65392     0.00000     0.00000     0.00000
  Kinetic 10495.72473 10502.77939 10500.00866    -1.06413    -0.67639    -5.69841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.96869   -31.31661   -38.39423     5.51376     6.30369    -0.63774
  in kB     -28.39208   -22.24601   -27.27366     3.91675     4.47788    -0.45302
  external pressure =      -25.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.24 kB
  Total+kin.    -8.938      -4.651      -8.141       3.476       5.728      -1.113


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47828759 eV

  energy  without entropy=    -1436.42941855  energy(sigma->0) =    -1436.46199791
 
 d Force = 0.2096192E+00[ 0.662E-01, 0.353E+00]  d Energy = 0.2095659E+00 0.533E-04
 d Force = 0.9130899E-01[-0.265E+01, 0.283E+01]  d Ewald  = 0.9260568E-01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.478288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.079600 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5379: real time    0.6487
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36879.75 KBytes
  max/ min on nodes  :       4632.89       4593.94

    ORTHCH:  cpu time    0.2578: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.8363: real time   16.2089


--------------------------------------- Iteration    849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0838
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7880: real time    3.7883
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9191: real time    3.9633

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1545122E+00  (-0.7941609E-02)
 number of electron     896.0000458 magnetization 
 augmentation part      199.6600902 magnetization 

  free energy =  -0.143663277098E+04  energy without entropy=  -0.143659279643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0712
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5949: real time    3.5952
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7243: real time    3.7608

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1257122E-01  (-0.1342851E-01)
 number of electron     896.0000458 magnetization 
 augmentation part      199.6599756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.3624  2.0001  2.0001  1.7083  1.7083  1.5387  1.5387  1.2078  0.9759  0.9759
  1.0656  1.0113  1.0113  0.6484  0.6484  0.5353  0.5353  0.6400  0.5982  0.5982
  0.4854  0.4854  0.4862  0.4862  0.3740  0.3740  0.2962  0.2962  0.3398  0.3398
  0.4429  0.4429  0.4356  0.4356  0.3713  0.3713  0.3605  0.3438

  free energy =  -0.143664534220E+04  energy without entropy=  -0.143660543923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0770
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5812: real time    3.5816
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7105: real time    3.7534

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.5107945E-03  (-0.8111833E-03)
 number of electron     896.0000458 magnetization 
 augmentation part      199.6588941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.3091  1.9764  1.9764  1.7665  1.6949  1.5359  1.5359  1.2206  1.0153  1.0153
  1.0680  0.9998  0.9998  0.6570  0.6570  0.5882  0.5882  0.6002  0.6002  0.6415
  0.5053  0.5053  0.4436  0.4436  0.3426  0.3426  0.3013  0.3013  0.3294  0.3294
  0.4724  0.4724  0.3821  0.3821  0.4427  0.4427  0.3734  0.3734  0.3888

  free energy =  -0.143664585300E+04  energy without entropy=  -0.143660601028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    849(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0844
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.5302: real time    2.5305
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5930: real time    2.6424

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2351557E-04  (-0.8622086E-04)
 number of electron     896.0000458 magnetization 
 augmentation part      199.6588941 magnetization 

  free energy =  -0.143664587651E+04  energy without entropy=  -0.143660599564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.85218-17037.64407-17236.30781   117.84175  -315.40897  -137.41091
  Hartree  2494.24226  2661.35446  2540.80493    21.80598  -325.24361  -126.70626
  E(xc)   -3987.79646 -3989.66323 -3988.15346     2.21509    -2.33537     0.71736
  Local    2475.26260  2086.59989  2399.77925  -135.84314   649.84521   267.46858
  n-local -2686.62305 -2686.62305 -2686.62305     0.00000     0.00000     0.00000
  augment  1407.63562  1407.63562  1407.63562     0.00000     0.00000     0.00000
  Kinetic 10495.38771 10502.53060 10499.94408    -0.88068    -0.55181    -5.15741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.37499   -31.44126   -38.55193     5.13901     6.30544    -1.08863
  in kB     -28.68071   -22.33456   -27.38568     3.65053     4.47912    -0.77332
  external pressure =      -26.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.42 kB
  Total+kin.    -9.033      -4.763      -8.452       2.983       5.612      -1.168


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.64587651 eV

  energy  without entropy=    -1436.60599564  energy(sigma->0) =    -1436.63258289
 
 d Force = 0.1678519E+00[ 0.229E-01, 0.313E+00]  d Energy = 0.1675889E+00 0.263E-03
 d Force =-0.1998919E+01[-0.472E+01, 0.718E+00]  d Ewald  =-0.1997479E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.645877  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.247189 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5299: real time    0.6036
    FEWALD:  cpu time    0.0089: real time    0.0094

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4627.55       4595.91

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.9045: real time   16.2435


--------------------------------------- Iteration    850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0959
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7931: real time    3.7934
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9218: real time    3.9789

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1081858E+00  (-0.9177189E-02)
 number of electron     896.0000547 magnetization 
 augmentation part      199.6589303 magnetization 

  free energy =  -0.143675403881E+04  energy without entropy=  -0.143672180432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0819
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5764: real time    3.5768
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7092: real time    3.7539

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1379870E-01  (-0.1445026E-01)
 number of electron     896.0000547 magnetization 
 augmentation part      199.6566535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.3633  2.0321  1.8565  1.8565  1.5120  1.5120  1.4688  1.1493  1.1493  1.1241
  0.8716  0.8716  0.8644  0.6818  0.6818  0.5827  0.5827  0.6164  0.4793  0.4793
  0.3905  0.3905  0.5200  0.5200  0.4463  0.4463  0.2726  0.2726  0.2747  0.3519
  0.3519  0.3792  0.3792  0.3765  0.3765  0.3734

  free energy =  -0.143676783750E+04  energy without entropy=  -0.143673544386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0718
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4553: real time    3.4557
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5836: real time    3.6205

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5783450E-03  (-0.8049390E-03)
 number of electron     896.0000547 magnetization 
 augmentation part      199.6559484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.3770  2.0438  1.8424  1.8424  1.5316  1.5316  1.4426  1.1562  1.1562  1.1225
  1.0040  1.0040  0.8639  0.6252  0.6252  0.6204  0.6204  0.6175  0.4417  0.4417
  0.4877  0.4877  0.5155  0.4970  0.4403  0.4403  0.2743  0.2743  0.4502  0.2787
  0.3468  0.3468  0.3630  0.3630  0.3779  0.3321  0.3321

  free energy =  -0.143676841585E+04  energy without entropy=  -0.143673598962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    850(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0717
    SETDIJ:  cpu time    0.0240: real time    0.0273
     EDDAV:  cpu time    2.5427: real time    2.5430
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.6150: real time    2.6438

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.6414799E-04  (-0.9920700E-04)
 number of electron     896.0000547 magnetization 
 augmentation part      199.6559484 magnetization 

  free energy =  -0.143676848000E+04  energy without entropy=  -0.143673605967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.82031-17024.20356-17223.78565   112.51937  -298.98386  -132.70935
  Hartree  2476.13583  2672.07035  2552.44865    19.97710  -312.37747  -121.39315
  E(xc)   -3987.88537 -3989.61310 -3988.15816     2.08819    -2.27135     0.78936
  Local    2515.30447  2062.43433  2375.32927  -129.18600   620.29939   256.38923
  n-local -2686.38799 -2686.38799 -2686.38799     0.00000     0.00000     0.00000
  augment  1407.65721  1407.65721  1407.65721     0.00000     0.00000     0.00000
  Kinetic 10495.05544 10502.43109 10500.16526    -0.67021    -0.39347    -4.56597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.57220   -31.24316   -38.36289     4.72846     6.27324    -1.48987
  in kB     -28.82079   -22.19383   -27.25139     3.35890     4.45625    -1.05834
  external pressure =      -26.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.38 kB
  Total+kin.    -8.970      -4.647      -8.527       2.464       5.475      -1.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.76848000 eV

  energy  without entropy=    -1436.73605967  energy(sigma->0) =    -1436.75767322
 
 d Force = 0.1226722E+00[-0.233E-01, 0.269E+00]  d Energy = 0.1226035E+00 0.687E-04
 d Force =-0.3995519E+01[-0.669E+01,-0.131E+01]  d Ewald  =-0.3994028E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.768480  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.369793 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5291: real time    0.6578
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4627.83       4595.06

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.7765: real time   16.1706


--------------------------------------- Iteration    851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0766
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7613: real time    3.7617
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9279

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6396359E-01  (-0.7393369E-02)
 number of electron     896.0000506 magnetization 
 augmentation part      199.6594794 magnetization 

  free energy =  -0.143683237944E+04  energy without entropy=  -0.143680578052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0657
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5476: real time    3.5481
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6907: real time    3.7120

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1170629E-01  (-0.1236555E-01)
 number of electron     896.0000507 magnetization 
 augmentation part      199.6570350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3782  2.0158  1.8540  1.8540  1.5485  1.5485  1.4909  1.2135  1.2135  1.1070
  1.0561  1.0561  0.8552  0.6809  0.6809  0.6730  0.6730  0.5574  0.5574  0.5616
  0.5616  0.3815  0.3815  0.4678  0.4678  0.5396  0.4453  0.4453  0.4507  0.3264
  0.3264  0.2960  0.2960  0.2916  0.3478  0.3478  0.3968  0.3680  0.3680

  free energy =  -0.143684408573E+04  energy without entropy=  -0.143681747703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.1002
    SETDIJ:  cpu time    0.0249: real time    0.0259
     EDDAV:  cpu time    3.4531: real time    3.4534
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5915: real time    3.6488

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5209656E-03  (-0.6682768E-03)
 number of electron     896.0000507 magnetization 
 augmentation part      199.6558643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.3932  2.0781  1.8289  1.6554  1.6554  1.4560  1.2694  1.2694  1.2476  1.0085
  1.0085  0.7799  0.6591  0.6591  0.4366  0.4366  0.6086  0.6086  0.5230  0.5230
  0.5328  0.5328  0.5032  0.2626  0.2626  0.3178  0.3178  0.4120  0.4120  0.3646
  0.3646  0.3367  0.3808  0.3808  0.4262

  free energy =  -0.143684460669E+04  energy without entropy=  -0.143681790851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    851(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3738: real time    2.3741
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4376: real time    2.4620

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5898744E-04  (-0.7465261E-04)
 number of electron     896.0000507 magnetization 
 augmentation part      199.6558643 magnetization 

  free energy =  -0.143684466568E+04  energy without entropy=  -0.143681795645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.17102-17009.62532-17211.14843   105.76793  -282.24004  -128.44967
  Hartree  2458.61362  2683.16086  2564.44727    17.41974  -299.34772  -116.23609
  E(xc)   -3988.02228 -3989.62229 -3988.21096     1.95066    -2.19926     0.85003
  Local    2554.21952  2036.83846  2350.39113  -120.43222   590.20516   245.93069
  n-local -2686.11348 -2686.11348 -2686.11348     0.00000     0.00000     0.00000
  augment  1407.70085  1407.70085  1407.70085     0.00000     0.00000     0.00000
  Kinetic 10494.78734 10502.47852 10500.67812    -0.44342    -0.16892    -3.95136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.61693   -30.81387   -37.88697     4.26268     6.24922    -1.85639
  in kB     -28.85257   -21.88889   -26.91332     3.02803     4.43919    -1.31870
  external pressure =      -25.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.19 kB
  Total+kin.    -8.788      -4.371      -8.407       1.908       5.349      -1.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.84466568 eV

  energy  without entropy=    -1436.81795645  energy(sigma->0) =    -1436.83576260
 
 d Force = 0.7625037E-01[-0.700E-01, 0.223E+00]  d Energy = 0.7618569E-01 0.647E-04
 d Force =-0.5865884E+01[-0.852E+01,-0.321E+01]  d Ewald  =-0.5864373E+01-0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1634


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.844666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.445978 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5207: real time    0.6586
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4623.61       4595.06

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5430: real time   15.9647


--------------------------------------- Iteration    852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0629
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7168: real time    3.7173
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8470: real time    3.8723

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1875987E-01  (-0.5960906E-02)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6597418 magnetization 

  free energy =  -0.143686336657E+04  energy without entropy=  -0.143684059990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5340: real time    3.5344
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6723: real time    3.6934

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1102148E-01  (-0.1168036E-01)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6569321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.4368  2.0817  1.8060  1.6927  1.6927  1.4128  1.3037  1.3037  1.2628  1.0027
  1.0027  0.9241  0.8434  0.8434  0.6087  0.6087  0.4850  0.4850  0.5915  0.5915
  0.5957  0.5162  0.5162  0.2590  0.4254  0.4254  0.4570  0.4570  0.3091  0.3091
  0.3627  0.3627  0.2979  0.3446  0.3755  0.3755  0.3959

  free energy =  -0.143687438805E+04  energy without entropy=  -0.143685155125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0657
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.4986: real time    3.4990
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6383: real time    3.6605

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4928595E-03  (-0.6724149E-03)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6567051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.4367  2.0724  1.8031  1.7366  1.7366  1.3834  1.3834  1.3639  1.2083  1.0171
  1.0171  0.8722  0.8287  0.8287  0.6352  0.6352  0.5144  0.5144  0.6239  0.6239
  0.5801  0.5801  0.5526  0.4395  0.4395  0.2575  0.2818  0.3098  0.3098  0.4431
  0.4431  0.3626  0.3626  0.3698  0.3698  0.3884  0.3884  0.4200

  free energy =  -0.143687488091E+04  energy without entropy=  -0.143685205394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    852(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0666
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.3667: real time    2.3672
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4387: real time    2.4611

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4120352E-04  (-0.7570125E-04)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6567051 magnetization 

  free energy =  -0.143687492211E+04  energy without entropy=  -0.143685205791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0348: real time    0.0348
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1993: real time    0.1992
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.79061-16994.11869-17198.45729    97.79851  -265.21714  -124.56029
  Hartree  2441.42403  2695.06628  2576.69921    14.20589  -286.08371  -111.47854
  E(xc)   -3988.20797 -3989.70268 -3988.32407     1.80831    -2.11942     0.89737
  Local    2592.23091  2009.59270  2325.18315  -109.82815   559.49996   236.29280
  n-local -2685.79938 -2685.79938 -2685.79938     0.00000     0.00000     0.00000
  augment  1407.74549  1407.74549  1407.74549     0.00000     0.00000     0.00000
  Kinetic 10494.53376 10502.63639 10501.45818    -0.21765     0.11298    -3.34801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.49526   -30.21137   -37.12619     3.76692     6.19267    -2.19668
  in kB     -28.76614   -21.46089   -26.37290     2.67586     4.39901    -1.56043
  external pressure =      -25.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.85 kB
  Total+kin.    -8.476      -3.976      -8.091       1.336       5.206      -1.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.87492211 eV

  energy  without entropy=    -1436.85205791  energy(sigma->0) =    -1436.86730071
 
 d Force = 0.3034024E-01[-0.116E+00, 0.177E+00]  d Energy = 0.3025643E-01 0.838E-04
 d Force =-0.7580155E+01[-0.102E+02,-0.496E+01]  d Ewald  =-0.7578647E+01-0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.874922  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.476235 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5177: real time    0.6231
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4620.66       4596.05

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5324: real time   15.8225


--------------------------------------- Iteration    853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0807
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7072: real time    3.7077
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8381: real time    3.8830

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2411384E-01  (-0.6146443E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.6628505 magnetization 

  free energy =  -0.143685076707E+04  energy without entropy=  -0.143682965393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0861
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5650: real time    3.5656
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0072: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7144: real time    3.7479

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1040444E-01  (-0.1116613E-01)
 number of electron     896.0000028 magnetization 
 augmentation part      199.6578013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.4432  1.8544  1.7299  1.7299  1.6587  1.3722  1.3722  1.0993  1.0993  0.8832
  0.8832  0.9607  0.8060  0.8060  0.7734  0.6328  0.6328  0.4997  0.4997  0.2015
  0.5061  0.5061  0.5366  0.2635  0.3321  0.3321  0.4566  0.4566  0.3634  0.3634
  0.3869  0.3869  0.4506  0.3677  0.3781

  free energy =  -0.143686117151E+04  energy without entropy=  -0.143684019401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0775
    SETDIJ:  cpu time    0.0251: real time    0.0274
     EDDAV:  cpu time    3.4660: real time    3.4666
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0618
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6122: real time    3.6421

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4968103E-03  (-0.6508807E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.6592316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.4425  1.8196  1.7205  1.7205  1.6800  1.4229  1.4229  1.1612  1.1612  0.9848
  0.8883  0.8883  0.7740  0.7740  0.7658  0.7658  0.7788  0.5684  0.5684  0.4707
  0.4707  0.2013  0.4359  0.4359  0.4611  0.4611  0.3747  0.3747  0.3273  0.3273
  0.2776  0.4503  0.3483  0.3858  0.3858  0.3822

  free energy =  -0.143686166832E+04  energy without entropy=  -0.143684071457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    853(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0985
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.4081: real time    2.4085
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4866: real time    2.5340

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3773686E-04  (-0.8680739E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.6592316 magnetization 

  free energy =  -0.143686170606E+04  energy without entropy=  -0.143684080802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0640: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17346.58029-16977.92470-17185.75303    88.83179  -247.97496  -120.96665
  Hartree  2424.91606  2707.55536  2589.00172    10.61208  -272.66117  -106.99680
  E(xc)   -3988.46186 -3989.86273 -3988.50361     1.65848    -2.03098     0.93515
  Local    2628.83931  1981.08522  2299.94243   -97.83404   528.36167   227.34762
  n-local -2685.43691 -2685.43691 -2685.43691     0.00000     0.00000     0.00000
  augment  1407.74785  1407.74785  1407.74785     0.00000     0.00000     0.00000
  Kinetic 10494.35892 10502.88803 10502.44137    -0.01967     0.44447    -2.80432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.24839   -29.57937   -36.19166     3.24864     6.13903    -2.48499
  in kB     -28.59077   -21.01194   -25.70904     2.30770     4.36091    -1.76523
  external pressure =      -25.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.43 kB
  Total+kin.    -8.063      -3.567      -7.658       0.756       5.074      -1.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.86170606 eV

  energy  without entropy=    -1436.84080802  energy(sigma->0) =    -1436.85474005
 
 d Force =-0.1314600E-01[-0.159E+00, 0.133E+00]  d Energy =-0.1321606E-01 0.701E-04
 d Force =-0.9109898E+01[-0.117E+02,-0.653E+01]  d Ewald  =-0.9108455E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1443


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.861706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.463019 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5310: real time    0.5980
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4618.97       4590.00

    ORTHCH:  cpu time    0.2537: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6029: real time   15.9401


--------------------------------------- Iteration    854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1317
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8076: real time    3.8090
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9404: real time    4.0326

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.6558481E-01  (-0.8413688E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6640591 magnetization 

  free energy =  -0.143679608351E+04  energy without entropy=  -0.143677503023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5475: real time    3.5481
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6883: real time    3.7164

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1196102E-01  (-0.1259039E-01)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6606272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.4458  1.9708  1.8396  1.8396  1.7119  1.4223  1.4223  1.2292  1.2292  0.8782
  0.8782  0.9579  0.9165  0.9165  0.7650  0.7650  0.7731  0.5518  0.5518  0.4766
  0.4766  0.1850  0.4926  0.4926  0.2320  0.3304  0.3304  0.4591  0.4591  0.3786
  0.3786  0.4639  0.4639  0.4361  0.3897  0.3897  0.3371  0.3533

  free energy =  -0.143680804453E+04  energy without entropy=  -0.143678727639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0744
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.4656: real time    3.4660
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5983: real time    3.6362

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4476686E-03  (-0.6997740E-03)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6635011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.4606  1.9783  1.8800  1.8800  1.7122  1.4409  1.3037  1.2208  1.2208  1.0745
  1.0745  0.9136  0.9136  0.9106  0.8317  0.7314  0.7314  0.5637  0.5637  0.1867
  0.4780  0.4780  0.5299  0.5299  0.2229  0.3320  0.3320  0.4375  0.4375  0.4572
  0.4572  0.4820  0.4024  0.4024  0.3302  0.4366  0.3653  0.3851  0.3851

  free energy =  -0.143680849220E+04  energy without entropy=  -0.143678727845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    854(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0829
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.5023: real time    2.5025
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5649: real time    2.6134

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2889353E-04  (-0.8893408E-04)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6635011 magnetization 

  free energy =  -0.143680852109E+04  energy without entropy=  -0.143678739233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17365.46202-16961.30633-17173.05888    79.09349  -230.59358  -117.59436
  Hartree  2408.86222  2720.48248  2602.14181     6.54235  -258.95515  -102.92085
  E(xc)   -3988.76732 -3990.09169 -3988.73742     1.50474    -1.92692     0.95898
  Local    2664.25337  1951.79144  2273.99682   -84.55548   496.81813   219.13334
  n-local -2685.07049 -2685.07049 -2685.07049     0.00000     0.00000     0.00000
  augment  1407.74707  1407.74707  1407.74707     0.00000     0.00000     0.00000
  Kinetic 10494.29940 10503.25781 10503.62163     0.14345     0.77542    -2.32323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.76924   -28.82118   -34.99093     2.72855     6.11790    -2.74613
  in kB     -28.25040   -20.47336   -24.85609     1.93825     4.34590    -1.95074
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.86 kB
  Total+kin.    -7.473      -3.074      -7.037       0.187       4.977      -1.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.80852109 eV

  energy  without entropy=    -1436.78739233  energy(sigma->0) =    -1436.80147817
 
 d Force =-0.5294536E-01[-0.198E+00, 0.923E-01]  d Energy =-0.5318496E-01 0.240E-03
 d Force =-0.1043248E+02[-0.130E+02,-0.790E+01]  d Ewald  =-0.1043108E+02-0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1429


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.808521  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.409834 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5364: real time    0.6484
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4620.66       4591.41

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.7649: real time   16.2314


--------------------------------------- Iteration    855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8435: real time    3.8438
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9770: real time    4.0050

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1016564E+00  (-0.9340831E-02)
 number of electron     895.9999404 magnetization 
 augmentation part      199.6707470 magnetization 

  free energy =  -0.143670683583E+04  energy without entropy=  -0.143668336775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0816
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5656: real time    3.5658
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6959: real time    3.7418

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1279140E-01  (-0.1350763E-01)
 number of electron     895.9999404 magnetization 
 augmentation part      199.6709679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.4553  2.0880  1.9110  1.9110  1.7494  1.4630  1.2918  1.2918  0.9875  0.9875
  0.9883  0.7116  0.7116  0.7966  0.7966  0.7736  0.5763  0.5763  0.1723  0.2248
  0.3977  0.3977  0.5349  0.5349  0.4290  0.4290  0.5247  0.3227  0.3227  0.3695
  0.3695  0.4310  0.4310  0.4520  0.3819  0.3819

  free energy =  -0.143671962722E+04  energy without entropy=  -0.143669609237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0970
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5310: real time    3.5313
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6619: real time    3.7236

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5253161E-03  (-0.7782900E-03)
 number of electron     895.9999404 magnetization 
 augmentation part      199.6699799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.4448  2.0512  1.9706  1.9706  1.7692  1.3178  1.3178  1.3638  1.0602  1.0068
  1.0068  0.7287  0.7287  0.7929  0.7929  0.7547  0.6690  0.5655  0.5655  0.1741
  0.5054  0.5054  0.2299  0.3240  0.3240  0.4871  0.4871  0.4149  0.4149  0.4510
  0.4510  0.3325  0.3325  0.3686  0.3686  0.3842  0.3842

  free energy =  -0.143672015254E+04  energy without entropy=  -0.143669667909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    855(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0799
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.5104: real time    2.5107
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5910: real time    2.6183

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1952462E-04  (-0.9285646E-04)
 number of electron     895.9999404 magnetization 
 augmentation part      199.6699799 magnetization 

  free energy =  -0.143672017206E+04  energy without entropy=  -0.143669658565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.37716-16944.53903-17160.38347    68.81027  -213.17304  -114.36979
  Hartree  2393.69602  2733.75891  2614.89262     2.53881  -245.35446   -98.94384
  E(xc)   -3989.11073 -3990.37044 -3989.01199     1.35322    -1.81874     0.97623
  Local    2697.96492  1922.11772  2248.56203   -70.72416   465.27271   211.30416
  n-local -2684.76463 -2684.76463 -2684.76463     0.00000     0.00000     0.00000
  augment  1407.78530  1407.78530  1407.78530     0.00000     0.00000     0.00000
  Kinetic 10494.43949 10503.76447 10505.00718     0.23426     1.14482    -1.94869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.99826   -27.87917   -33.54443     2.21240     6.07129    -2.98192
  in kB     -27.70274   -19.80420   -23.82856     1.57160     4.31279    -2.11823
  external pressure =      -23.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.12 kB
  Total+kin.    -6.666      -2.459      -6.242      -0.365       4.875      -1.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.72017206 eV

  energy  without entropy=    -1436.69658565  energy(sigma->0) =    -1436.71230992
 
 d Force =-0.8810012E-01[-0.232E+00, 0.560E-01]  d Energy =-0.8834903E-01 0.249E-03
 d Force =-0.1152884E+02[-0.140E+02,-0.905E+01]  d Ewald  =-0.1152750E+02-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.720172  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.321485 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5477: real time    0.6733
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36839.95 KBytes
  max/ min on nodes  :       4620.52       4594.64

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.9028: real time   16.3127


--------------------------------------- Iteration    856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0838
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8180: real time    3.8184
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9470: real time    3.9921

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1290462E+00  (-0.5864263E-02)
 number of electron     895.9999373 magnetization 
 augmentation part      199.6835448 magnetization 

  free energy =  -0.143659110629E+04  energy without entropy=  -0.143656333232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0738
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5889: real time    3.5892
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7188: real time    3.7564

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1080202E-01  (-0.1152483E-01)
 number of electron     895.9999373 magnetization 
 augmentation part      199.6813778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.4357  2.0117  1.9689  1.9689  1.7176  1.4061  1.3114  1.3114  1.0272  1.0272
  1.0430  0.9509  0.7695  0.7695  0.7616  0.7616  0.6947  0.6947  0.5561  0.5561
  0.1544  0.2134  0.4107  0.4107  0.5701  0.5286  0.5286  0.4177  0.4177  0.4374
  0.4374  0.2985  0.3179  0.3622  0.3622  0.4047  0.4047  0.3935  0.3471

  free energy =  -0.143660190831E+04  energy without entropy=  -0.143657403409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0688
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3588: real time    3.3591
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4986: real time    3.5228

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4774367E-03  (-0.6294082E-03)
 number of electron     895.9999373 magnetization 
 augmentation part      199.6815722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.4194  1.9932  1.9484  1.9484  1.5141  1.5141  1.1092  1.1092  1.1276  0.9628
  0.9628  0.7329  0.7329  0.7750  0.7643  0.7643  0.1415  0.5086  0.5086  0.5785
  0.5785  0.2076  0.2554  0.4122  0.4122  0.4305  0.4305  0.3300  0.3300  0.3467
  0.4182  0.4182  0.4406  0.4017  0.4017

  free energy =  -0.143660238574E+04  energy without entropy=  -0.143657472594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    856(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0719
    SETDIJ:  cpu time    0.0257: real time    0.0283
     EDDAV:  cpu time    2.3353: real time    2.3355
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4111: real time    2.4380

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6091868E-04  (-0.7785423E-04)
 number of electron     895.9999373 magnetization 
 augmentation part      199.6815722 magnetization 

  free energy =  -0.143660244666E+04  energy without entropy=  -0.143657469612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17400.29113-16927.89997-17147.72789    58.20542  -195.83610  -111.22281
  Hartree  2379.10005  2746.87396  2627.81236    -1.73993  -231.76973   -95.40706
  E(xc)   -3989.49848 -3990.69413 -3989.32291     1.20060    -1.69440     0.97456
  Local    2730.19621  1892.83650  2223.14237   -56.20433   433.89235   204.10485
  n-local -2684.51727 -2684.51727 -2684.51727     0.00000     0.00000     0.00000
  augment  1407.84823  1407.84823  1407.84823     0.00000     0.00000     0.00000
  Kinetic 10494.78742 10504.35233 10506.55210     0.23320     1.45417    -1.61794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.00645   -26.83183   -31.84449     1.69496     6.04628    -3.16840
  in kB     -26.99819   -19.06021   -22.62099     1.20403     4.29503    -2.25070
  external pressure =      -22.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.24 kB
  Total+kin.    -5.694      -1.777      -5.261      -0.899       4.804      -1.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.60244666 eV

  energy  without entropy=    -1436.57469612  energy(sigma->0) =    -1436.59319648
 
 d Force =-0.1174538E+00[-0.261E+00, 0.256E-01]  d Energy =-0.1177254E+00 0.272E-03
 d Force =-0.1238210E+02[-0.148E+02,-0.996E+01]  d Ewald  =-0.1238080E+02-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.602447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.203759 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5434: real time    0.6131
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4622.77       4595.20

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5397: real time   15.8275


--------------------------------------- Iteration    857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8481: real time    3.8485
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9772: real time    4.0074

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1525192E+00  (-0.5772852E-02)
 number of electron     895.9999508 magnetization 
 augmentation part      199.6970578 magnetization 

  free energy =  -0.143644986654E+04  energy without entropy=  -0.143641665779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6081: real time    3.6084
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0607
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7481: real time    3.7748

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1092253E-01  (-0.1152016E-01)
 number of electron     895.9999508 magnetization 
 augmentation part      199.6918514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.4280  2.0162  1.9038  1.9038  1.6421  1.6421  1.1957  1.1957  1.1176  1.1176
  1.0340  0.7579  0.7579  0.8162  0.7742  0.7742  0.1403  0.6101  0.6101  0.4955
  0.4955  0.2148  0.4392  0.4392  0.4698  0.4698  0.2820  0.3291  0.3291  0.4279
  0.4279  0.3940  0.3940  0.4171  0.4171  0.3850  0.3850

  free energy =  -0.143646078906E+04  energy without entropy=  -0.143642760914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0667: real time    0.0918
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4929: real time    3.4932
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6544: real time    3.6811

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4541451E-03  (-0.6429737E-03)
 number of electron     895.9999508 magnetization 
 augmentation part      199.6937598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.4135  2.0423  1.9477  1.9477  1.5296  1.5296  1.3293  1.3293  1.1288  1.1288
  0.7507  0.7507  0.8726  0.8726  0.7870  0.7870  0.1439  0.5680  0.5680  0.4894
  0.4894  0.5380  0.5380  0.2194  0.5410  0.2819  0.3238  0.3238  0.4398  0.4398
  0.4009  0.4009  0.4113  0.4113  0.3917  0.3917  0.3688  0.3916

  free energy =  -0.143646124321E+04  energy without entropy=  -0.143642823329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    857(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0752
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3084: real time    2.3086
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3727: real time    2.4112

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3531432E-04  (-0.7314253E-04)
 number of electron     895.9999508 magnetization 
 augmentation part      199.6937598 magnetization 

  free energy =  -0.143646127852E+04  energy without entropy=  -0.143642816868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.19107-16911.66239-17135.08658    47.49430  -178.72459  -108.08647
  Hartree  2365.08058  2759.75207  2640.47425    -5.98388  -218.46361   -91.99201
  E(xc)   -3989.92794 -3991.06410 -3989.66719     1.05234    -1.55415     0.95702
  Local    2760.87877  1864.21279  2198.06006   -41.49888   403.06628   197.14272
  n-local -2684.36910 -2684.36910 -2684.36910     0.00000     0.00000     0.00000
  augment  1407.92756  1407.92756  1407.92756     0.00000     0.00000     0.00000
  Kinetic 10495.37190 10505.06961 10508.25680     0.12026     1.68430    -1.32305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.86077   -25.76504   -30.03567     1.18414     6.00823    -3.30179
  in kB     -26.18435   -18.30241   -21.33609     0.84116     4.26800    -2.34545
  external pressure =      -21.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.30 kB
  Total+kin.    -4.609      -1.090      -4.195      -1.406       4.739      -1.578


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46127852 eV

  energy  without entropy=    -1436.42816868  energy(sigma->0) =    -1436.45024191
 
 d Force =-0.1409968E+00[-0.283E+00, 0.132E-02]  d Energy =-0.1411681E+00 0.171E-03
 d Force =-0.1298037E+02[-0.154E+02,-0.106E+02]  d Ewald  =-0.1297908E+02-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.461279  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.062591 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5461: real time    0.6409
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4628.11       4592.39

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.7192: real time   16.0192


--------------------------------------- Iteration    858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7927: real time    3.7930
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9228: real time    3.9523

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1704983E+00  (-0.6454371E-02)
 number of electron     895.9999658 magnetization 
 augmentation part      199.7092681 magnetization 

  free energy =  -0.143629074487E+04  energy without entropy=  -0.143625198798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0706
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5628: real time    3.5631
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6940: real time    3.7285

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1151649E-01  (-0.1216407E-01)
 number of electron     895.9999658 magnetization 
 augmentation part      199.7069691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.4454  2.1268  1.7337  1.7525  1.7525  1.5747  1.5747  1.0304  1.0304  0.8006
  0.8006  0.7187  0.7187  0.8367  0.7605  0.6129  0.6129  0.1284  0.5611  0.5611
  0.2222  0.4679  0.4679  0.2888  0.2888  0.4852  0.4852  0.4164  0.4164  0.3419
  0.3419  0.4150  0.4150  0.4045  0.4045

  free energy =  -0.143630226135E+04  energy without entropy=  -0.143626346132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1065
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5292: real time    3.5296
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6574: real time    3.7297

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5011209E-03  (-0.6859115E-03)
 number of electron     895.9999658 magnetization 
 augmentation part      199.7070554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.4321  2.0304  2.0304  1.7079  1.7079  1.5741  1.5741  1.0162  1.0162  0.9026
  0.9026  0.7416  0.7416  0.8378  0.7500  0.5931  0.5931  0.1282  0.5741  0.5741
  0.2368  0.4189  0.4189  0.5404  0.4642  0.4642  0.2940  0.2940  0.4423  0.4423
  0.3445  0.3445  0.4187  0.4187  0.4019  0.4019

  free energy =  -0.143630276247E+04  energy without entropy=  -0.143626410166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    858(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0664
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4095: real time    2.4098
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4734: real time    2.5043

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4178340E-04  (-0.8251895E-04)
 number of electron     895.9999658 magnetization 
 augmentation part      199.7070554 magnetization 

  free energy =  -0.143630280426E+04  energy without entropy=  -0.143626407084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5604: real time    0.5609
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17431.08526-16896.09003-17122.45181    36.87913  -161.99734  -104.90054
  Hartree  2352.06371  2772.37484  2653.49956   -10.20057  -205.38719   -88.86726
  E(xc)   -3990.40125 -3991.48605 -3990.05360     0.91071    -1.39207     0.92194
  Local    2789.67104  1836.57139  2172.75439   -26.73557   372.94248   190.50651
  n-local -2684.28983 -2684.28983 -2684.28983     0.00000     0.00000     0.00000
  augment  1407.98897  1407.98897  1407.98897     0.00000     0.00000     0.00000
  Kinetic 10496.12398 10505.82660 10510.05441    -0.12163     1.79353    -1.02850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.56012   -24.73559   -28.12938     0.73207     5.95942    -3.36786
  in kB     -25.26042   -17.57113   -19.98194     0.52003     4.23332    -2.39239
  external pressure =      -20.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.30 kB
  Total+kin.    -3.413      -0.439      -3.046      -1.848       4.685      -1.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30280426 eV

  energy  without entropy=    -1436.26407084  energy(sigma->0) =    -1436.28989312
 
 d Force =-0.1583146E+00[-0.299E+00,-0.172E-01]  d Energy =-0.1584743E+00 0.160E-03
 d Force =-0.1331426E+02[-0.156E+02,-0.110E+02]  d Ewald  =-0.1331297E+02-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.302804  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.904117 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5445: real time    0.6360
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4627.97       4594.64

    ORTHCH:  cpu time    0.2631: real time    0.2631
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.7531: real time   16.1186


--------------------------------------- Iteration    859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0684
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.8217: real time    3.8221
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9541: real time    3.9795

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1807074E+00  (-0.5703958E-02)
 number of electron     895.9999740 magnetization 
 augmentation part      199.7237726 magnetization 

  free energy =  -0.143612205511E+04  energy without entropy=  -0.143607779578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0702
    SETDIJ:  cpu time    0.0242: real time    0.0284
     EDDAV:  cpu time    3.5946: real time    3.5951
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7334: real time    3.7645

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1094386E-01  (-0.1163730E-01)
 number of electron     895.9999740 magnetization 
 augmentation part      199.7227955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.4457  2.0423  1.8521  1.8521  1.7275  1.5550  1.5550  1.1460  1.1460  0.9790
  0.9790  0.8271  0.8271  0.7680  0.7680  0.6208  0.6208  0.7001  0.1346  0.4908
  0.4908  0.5008  0.5008  0.2680  0.2892  0.2892  0.2863  0.4873  0.4563  0.4563
  0.4189  0.4189  0.3792  0.3792  0.4171  0.4171  0.3973  0.3973

  free energy =  -0.143613299897E+04  energy without entropy=  -0.143608867434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0598: real time    0.0847
    SETDIJ:  cpu time    0.0261: real time    0.0274
     EDDAV:  cpu time    3.4840: real time    3.4847
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6388: real time    3.6649

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4755746E-03  (-0.6299397E-03)
 number of electron     895.9999740 magnetization 
 augmentation part      199.7220823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.4430  2.0349  1.8948  1.8948  1.7616  1.5574  1.5574  1.2146  1.2146  0.9929
  0.9929  0.7824  0.7824  0.8325  0.8077  0.6189  0.6189  0.7043  0.1392  0.5662
  0.5662  0.4941  0.4941  0.4260  0.4260  0.2527  0.2961  0.2961  0.2890  0.4225
  0.4225  0.4571  0.4571  0.3740  0.3740  0.4267  0.4267  0.4059  0.4059

  free energy =  -0.143613347454E+04  energy without entropy=  -0.143608927842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    859(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2659: real time    2.2661
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3291: real time    2.3615

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4740166E-04  (-0.6463854E-04)
 number of electron     895.9999740 magnetization 
 augmentation part      199.7220823 magnetization 

  free energy =  -0.143613352194E+04  energy without entropy=  -0.143608929381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17444.99836-16881.43055-17109.81411    26.54393  -145.82391  -101.60993
  Hartree  2339.50249  2784.53908  2666.23373   -13.88392  -192.62871   -86.03069
  E(xc)   -3990.90790 -3991.95043 -3990.46909     0.77822    -1.20430     0.86604
  Local    2817.04500  1810.31391  2147.82192   -12.62670   343.81545   184.11960
  n-local -2684.33494 -2684.33494 -2684.33494     0.00000     0.00000     0.00000
  augment  1408.03270  1408.03270  1408.03270     0.00000     0.00000     0.00000
  Kinetic 10497.08540 10506.68431 10511.94365    -0.48807     1.74318    -0.70187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.20709   -23.77740   -26.21763     0.32347     5.90171    -3.35685
  in kB     -24.29928   -16.89047   -18.62391     0.22978     4.19233    -2.38457
  external pressure =      -19.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.30 kB
  Total+kin.    -2.185       0.151      -1.873      -2.232       4.643      -1.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13352194 eV

  energy  without entropy=    -1436.08929381  energy(sigma->0) =    -1436.11877923
 
 d Force =-0.1691595E+00[-0.309E+00,-0.289E-01]  d Energy =-0.1692823E+00 0.123E-03
 d Force =-0.1338548E+02[-0.157E+02,-0.111E+02]  d Ewald  =-0.1338418E+02-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.133522  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.734835 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5381: real time    0.6346
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4625.44       4596.33

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6013: real time   15.9356


--------------------------------------- Iteration    860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0829
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6975: real time    3.6978
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8267: real time    3.8697

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1838841E+00  (-0.4766588E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7387924 magnetization 

  free energy =  -0.143594959046E+04  energy without entropy=  -0.143590038795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0729
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6044: real time    3.6047
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7446: real time    3.7712

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9460020E-02  (-0.1016076E-01)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7409171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.0194  2.0194  1.9878  1.6863  1.6863  1.4831  1.4831  1.0075  1.0075  1.0495
  1.0495  0.7550  0.7550  0.4996  0.4996  0.6902  0.6902  0.5167  0.5167  0.2105
  0.5656  0.5656  0.3945  0.3945  0.3238  0.3238  0.3082  0.3082  0.4120  0.4120
  0.4344  0.4344  0.4407  0.4407  0.3701  0.4216

  free energy =  -0.143595905048E+04  energy without entropy=  -0.143591015623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5061: real time    3.5065
       DOS:  cpu time    0.0019: real time    0.0059
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6351: real time    3.6742

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4179712E-03  (-0.5787795E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7390792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.0491  2.0208  2.0208  1.6853  1.6853  1.4451  1.4451  1.0984  1.0984  1.0419
  1.0419  0.7591  0.7591  0.4945  0.4945  0.7094  0.7094  0.5255  0.5255  0.2191
  0.5636  0.5636  0.4129  0.4129  0.3342  0.3342  0.2853  0.3272  0.3272  0.4976
  0.4338  0.4338  0.4077  0.4077  0.4344  0.4344  0.3708

  free energy =  -0.143595946845E+04  energy without entropy=  -0.143591032484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    860(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0860
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2903: real time    2.2906
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3526: real time    2.4017

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3418888E-04  (-0.6367208E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7390792 magnetization 

  free energy =  -0.143595950264E+04  energy without entropy=  -0.143591047570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.96813-16867.91117-17097.16683    16.65196  -130.38091   -98.16624
  Hartree  2327.68554  2795.97138  2678.82887   -17.52467  -180.48852   -83.26506
  E(xc)   -3991.42544 -3992.43118 -3990.88701     0.65204    -0.99689     0.79397
  Local    2842.78553  1786.03569  2123.19852     1.15164   316.13240   177.69983
  n-local -2684.57116 -2684.57116 -2684.57116     0.00000     0.00000     0.00000
  augment  1408.10570  1408.10570  1408.10570     0.00000     0.00000     0.00000
  Kinetic 10498.24483 10507.63556 10513.89678    -0.95092     1.51970    -0.35018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.77461   -22.79666   -24.22662    -0.01996     5.78578    -3.28767
  in kB     -23.28171   -16.19379   -17.20958    -0.01418     4.10998    -2.33542
  external pressure =      -18.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.26 kB
  Total+kin.    -0.911       0.747      -0.620      -2.542       4.579      -1.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.95950264 eV

  energy  without entropy=    -1435.91047570  energy(sigma->0) =    -1435.94316033
 
 d Force =-0.1738815E+00[-0.313E+00,-0.345E-01]  d Energy =-0.1740193E+00 0.138E-03
 d Force =-0.1319784E+02[-0.154E+02,-0.110E+02]  d Ewald  =-0.1319654E+02-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.959503  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.560815 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5366: real time    0.6303
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4624.73       4594.50

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5099: real time   15.8743


--------------------------------------- Iteration    861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.1275
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7049: real time    3.7054
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8349: real time    3.9230

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1822143E+00  (-0.4766056E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7599281 magnetization 

  free energy =  -0.143577725411E+04  energy without entropy=  -0.143572452393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0962: real time    0.1290
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6337: real time    3.6340
       DOS:  cpu time    0.0022: real time    0.0040
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8242: real time    3.8595

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9116421E-02  (-0.9796462E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7586454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.0610  2.0610  1.9209  1.6868  1.6868  1.4852  1.4852  1.2113  1.2113  1.0777
  0.8343  0.8343  0.8827  0.8298  0.8298  0.5329  0.5329  0.6596  0.6596  0.5103
  0.5103  0.2305  0.2305  0.5512  0.4333  0.4333  0.2916  0.3871  0.3871  0.4368
  0.4368  0.3483  0.3483  0.3483  0.3679  0.4169  0.4169  0.4235  0.4235

  free energy =  -0.143578637053E+04  energy without entropy=  -0.143573338148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0708
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3907: real time    3.3910
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    3.5284: real time    3.5576

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3794937E-03  (-0.5300514E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7576725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.0276  2.0276  1.7928  1.7928  1.4774  1.4774  1.3837  1.2169  1.1796  1.1796
  0.8576  0.8576  0.5434  0.5434  0.6738  0.6738  0.4565  0.4565  0.5674  0.5674
  0.5124  0.5124  0.5378  0.3379  0.3379  0.2526  0.2861  0.2861  0.3486  0.4187
  0.4187  0.3895  0.3895  0.3844  0.3844

  free energy =  -0.143578675003E+04  energy without entropy=  -0.143573403936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    861(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2661: real time    2.2664
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3302: real time    2.3641

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3501057E-04  (-0.5786897E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7576725 magnetization 

  free energy =  -0.143578678504E+04  energy without entropy=  -0.143573400474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17470.04091-16855.73880-17084.50947     7.33777  -115.84819   -94.52991
  Hartree  2316.56069  2806.64613  2690.88523   -20.72160  -168.90406   -80.66675
  E(xc)   -3991.95408 -3992.92872 -3991.31070     0.53653    -0.76763     0.70732
  Local    2866.90006  1763.85568  2099.18776    14.06008   290.00622   171.32207
  n-local -2684.95513 -2684.95513 -2684.95513     0.00000     0.00000     0.00000
  augment  1408.18083  1408.18083  1408.18083     0.00000     0.00000     0.00000
  Kinetic 10499.54155 10508.64266 10515.82486    -1.50412     1.11975     0.02943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.39847   -21.92884   -22.32810    -0.29135     5.60608    -3.13784
  in kB     -22.30416   -15.57733   -15.86095    -0.20696     3.98232    -2.22899
  external pressure =      -17.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.72 kB
  Total+kin.     0.307       1.253       0.599      -2.773       4.490      -1.536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.78678504 eV

  energy  without entropy=    -1435.73400474  energy(sigma->0) =    -1435.76919160
 
 d Force =-0.1725790E+00[-0.311E+00,-0.340E-01]  d Energy =-0.1727176E+00 0.139E-03
 d Force =-0.1275810E+02[-0.149E+02,-0.106E+02]  d Ewald  =-0.1275677E+02-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.786785  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.388098 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5341: real time    0.6054
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4629.52       4594.22

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4764: real time   15.8390


--------------------------------------- Iteration    862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0881
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7635: real time    3.7638
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8954: real time    3.9428

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1758227E+00  (-0.5504659E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7771260 magnetization 

  free energy =  -0.143561092730E+04  energy without entropy=  -0.143555585414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0812
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6091: real time    3.6094
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7403: real time    3.7854

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9868594E-02  (-0.1053923E-01)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7775250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.0090  2.0090  1.8481  1.7026  1.7026  1.4814  1.4814  1.2306  1.1995  1.1995
  0.8888  0.8888  0.7908  0.7908  0.5616  0.5616  0.6717  0.6031  0.6031  0.4613
  0.4613  0.4345  0.4345  0.5173  0.2548  0.4662  0.4662  0.4293  0.4293  0.3509
  0.3509  0.3778  0.3778  0.2956  0.3200  0.3200  0.3659

  free energy =  -0.143562079589E+04  energy without entropy=  -0.143556585615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0746
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3543: real time    3.3546
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4936: real time    3.5257

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4002026E-03  (-0.5808350E-03)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7768489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  1.9978  1.9978  1.8519  1.6962  1.6962  1.5091  1.5091  1.2075  1.2075  1.2137
  0.9024  0.9024  0.9037  0.9037  0.5709  0.5709  0.5537  0.5537  0.6460  0.5712
  0.5712  0.4540  0.4540  0.4957  0.4021  0.4021  0.4372  0.4372  0.3545  0.3545
  0.2848  0.2848  0.3137  0.3137  0.3747  0.3747  0.3590  0.4281

  free energy =  -0.143562119610E+04  energy without entropy=  -0.143556625569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    862(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0837
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.3908: real time    2.3910
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4543: real time    2.5001

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4185255E-04  (-0.6737548E-04)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7768489 magnetization 

  free energy =  -0.143562123795E+04  energy without entropy=  -0.143556643447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17481.26488-16845.09498-17071.85079    -1.29383  -102.40278   -90.67158
  Hartree  2306.04698  2816.17984  2703.02652   -23.37735  -158.11737   -78.11458
  E(xc)   -3992.48338 -3993.42858 -3991.72760     0.42882    -0.52037     0.61230
  Local    2889.52100  1744.37723  2075.16614    25.87098   265.84363   164.86642
  n-local -2685.44514 -2685.44514 -2685.44514     0.00000     0.00000     0.00000
  augment  1408.26146  1408.26146  1408.26146     0.00000     0.00000     0.00000
  Kinetic 10500.97360 10509.68361 10517.66036    -2.11769     0.56994     0.40381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.02184   -21.09804   -20.54053    -0.48906     5.37305    -2.90363
  in kB     -21.32626   -14.98717   -14.59113    -0.34741     3.81679    -2.06261
  external pressure =      -16.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.67 kB
  Total+kin.     1.503       1.723       1.774      -2.924       4.382      -1.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62123795 eV

  energy  without entropy=    -1435.56643447  energy(sigma->0) =    -1435.60297012
 
 d Force =-0.1653382E+00[-0.303E+00,-0.275E-01]  d Energy =-0.1655471E+00 0.209E-03
 d Force =-0.1207966E+02[-0.142E+02,-0.995E+01]  d Ewald  =-0.1207832E+02-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1360


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.621238  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.222551 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5406: real time    0.6787
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4626.98       4594.92

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5716: real time   16.0261


--------------------------------------- Iteration    863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8161: real time    3.8170
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9447: real time    3.9789

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1634523E+00  (-0.5619485E-02)
 number of electron     896.0000398 magnetization 
 augmentation part      199.7986389 magnetization 

  free energy =  -0.143545774376E+04  energy without entropy=  -0.143540281862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0933
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6324: real time    3.6327
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7624: real time    3.8222

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1026371E-01  (-0.1092578E-01)
 number of electron     896.0000398 magnetization 
 augmentation part      199.7964975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1526  2.1526  1.9559  1.6698  1.5801  1.5801  1.1976  1.1976  0.9630  0.9630
  0.9762  0.9762  0.7229  0.7229  0.5266  0.5266  0.5768  0.5768  0.5273  0.5273
  0.3210  0.3210  0.3930  0.3930  0.4318  0.4318  0.2852  0.2852  0.3073  0.4687
  0.4687  0.4630  0.4419  0.3992  0.3375

  free energy =  -0.143546800747E+04  energy without entropy=  -0.143541305261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0720
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3051: real time    3.3054
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4334: real time    3.4706

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4435551E-03  (-0.5470554E-03)
 number of electron     896.0000398 magnetization 
 augmentation part      199.7968916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.1279  2.1279  1.9714  1.6723  1.5802  1.5802  1.2087  1.2087  1.0049  1.0049
  1.0086  1.0086  0.7589  0.7589  0.6674  0.6674  0.4874  0.4874  0.5881  0.5881
  0.4364  0.4364  0.2332  0.4148  0.4148  0.4804  0.4264  0.4264  0.3088  0.3088
  0.3019  0.3519  0.3519  0.4229  0.4229  0.4045

  free energy =  -0.143546845103E+04  energy without entropy=  -0.143541344670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    863(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0808
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2755: real time    2.2758
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3373: real time    2.3837

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5376185E-04  (-0.6235545E-04)
 number of electron     896.0000398 magnetization 
 augmentation part      199.7968916 magnetization 

  free energy =  -0.143546850479E+04  energy without entropy=  -0.143541340878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17491.68922-16836.13542-17059.20755    -9.16895   -90.21233   -86.57316
  Hartree  2296.28212  2824.18803  2714.46920   -25.55230  -148.11007   -75.63540
  E(xc)   -3993.00333 -3993.92306 -3992.12991     0.33129    -0.25680     0.51511
  Local    2910.49423  1728.07089  2051.88074    36.53184   243.74759   158.32797
  n-local -2686.02687 -2686.02687 -2686.02687     0.00000     0.00000     0.00000
  augment  1408.34154  1408.34154  1408.34154     0.00000     0.00000     0.00000
  Kinetic 10502.46731 10510.72687 10519.31592    -2.77173    -0.10635     0.74322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.76569   -20.38949   -18.98839    -0.62985     5.06203    -2.62227
  in kB     -20.43394   -14.48384   -13.48856    -0.44742     3.59585    -1.86275
  external pressure =      -16.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.50 kB
  Total+kin.     2.587       2.097       2.822      -3.009       4.238      -1.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46850479 eV

  energy  without entropy=    -1435.41340878  energy(sigma->0) =    -1435.45013945
 
 d Force =-0.1525518E+00[-0.290E+00,-0.153E-01]  d Energy =-0.1527332E+00 0.181E-03
 d Force =-0.1118022E+02[-0.133E+02,-0.909E+01]  d Ewald  =-0.1117886E+02-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.468505  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.069817 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5383: real time    0.6303
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4626.28       4594.50

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4476: real time   15.8394


--------------------------------------- Iteration    864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0677
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8328: real time    3.8332
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9628: real time    3.9909

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1454129E+00  (-0.5408853E-02)
 number of electron     896.0000488 magnetization 
 augmentation part      199.8168758 magnetization 

  free energy =  -0.143532303814E+04  energy without entropy=  -0.143526947116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0778
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6475: real time    3.6478
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8200

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1022531E-01  (-0.1088567E-01)
 number of electron     896.0000489 magnetization 
 augmentation part      199.8143519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1312  2.1312  1.9725  1.6888  1.5863  1.5863  1.3406  1.3406  1.1062  1.1062
  1.0546  1.0546  0.8174  0.8174  0.6619  0.6619  0.4895  0.4895  0.5914  0.5914
  0.5128  0.5128  0.2485  0.2485  0.4071  0.4071  0.4208  0.4208  0.2970  0.2970
  0.4873  0.4433  0.4433  0.3448  0.3541  0.4033  0.3837  0.3837

  free energy =  -0.143533326345E+04  energy without entropy=  -0.143527967167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0802
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4780: real time    3.4784
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6080: real time    3.6529

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4024035E-03  (-0.5730673E-03)
 number of electron     896.0000488 magnetization 
 augmentation part      199.8158148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1232  2.1232  1.9498  1.6889  1.5635  1.5635  1.4325  1.4325  1.0998  1.0998
  1.0553  1.0553  0.8247  0.8247  0.7535  0.6401  0.6401  0.5169  0.5169  0.6450
  0.1918  0.5003  0.5003  0.4050  0.4050  0.2610  0.2933  0.2933  0.3970  0.3970
  0.4438  0.4438  0.4692  0.4493  0.4493  0.3547  0.3704  0.3704  0.4029

  free energy =  -0.143533366585E+04  energy without entropy=  -0.143528034798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    864(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0751
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    2.2140: real time    2.2142
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2865: real time    2.3174

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3549034E-04  (-0.5859352E-04)
 number of electron     896.0000488 magnetization 
 augmentation part      199.8158148 magnetization 

  free energy =  -0.143533370134E+04  energy without entropy=  -0.143528037680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17501.35355-16828.99162-17046.60994   -16.24702   -79.43080   -82.22789
  Hartree  2287.26114  2831.20289  2725.62487   -27.18377  -138.86674   -73.35224
  E(xc)   -3993.50374 -3994.39702 -3992.50733     0.24275     0.01772     0.41984
  Local    2929.90624  1714.56534  2029.00871    45.88200   223.83340   151.84820
  n-local -2686.66984 -2686.66984 -2686.66984     0.00000     0.00000     0.00000
  augment  1408.42395  1408.42395  1408.42395     0.00000     0.00000     0.00000
  Kinetic 10503.98044 10511.71099 10520.73525    -3.44333    -0.84249     1.02739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.58684   -19.78679   -17.62580    -0.74937     4.71109    -2.28470
  in kB     -19.59654   -14.05571   -12.52063    -0.53232     3.34656    -1.62296
  external pressure =      -15.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.25 kB
  Total+kin.     3.585       2.387       3.779      -3.054       4.082      -1.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.33370134 eV

  energy  without entropy=    -1435.28037680  energy(sigma->0) =    -1435.31592650
 
 d Force =-0.1344561E+00[-0.271E+00, 0.207E-02]  d Energy =-0.1348034E+00 0.347E-03
 d Force =-0.1007837E+02[-0.121E+02,-0.803E+01]  d Ewald  =-0.1007705E+02-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.333701  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.935014 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5246: real time    0.6097
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36841.50 KBytes
  max/ min on nodes  :       4627.12       4592.11

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6026: real time   15.9223


--------------------------------------- Iteration    865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0599
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8383: real time    3.8386
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9631: real time    3.9878

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1224802E+00  (-0.5529648E-02)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8366619 magnetization 

  free energy =  -0.143521118566E+04  energy without entropy=  -0.143516096904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0762
    SETDIJ:  cpu time    0.0251: real time    0.0258
     EDDAV:  cpu time    3.6028: real time    3.6031
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7316: real time    3.7774

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1012218E-01  (-0.1081651E-01)
 number of electron     896.0000400 magnetization 
 augmentation part      199.8350220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.3168  1.9731  1.7660  1.6993  1.6993  1.3805  1.3805  1.4215  1.2822  0.9573
  0.9573  0.7726  0.7726  0.8124  0.8124  0.1533  0.5078  0.5078  0.5925  0.4286
  0.4286  0.5508  0.4220  0.4220  0.2994  0.2994  0.3047  0.3429  0.3429  0.4760
  0.4760  0.4249  0.4249  0.4523  0.3733  0.3733

  free energy =  -0.143522130783E+04  energy without entropy=  -0.143517097053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0686
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4125: real time    3.4130
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5501: real time    3.5743

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4212944E-03  (-0.5857953E-03)
 number of electron     896.0000400 magnetization 
 augmentation part      199.8358050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3503  1.9981  1.7813  1.7813  1.4885  1.4885  1.4418  1.3672  1.3672  0.8828
  0.8828  0.9789  0.9789  0.8123  0.8123  0.1562  0.5801  0.5801  0.4757  0.4757
  0.5690  0.4178  0.4178  0.4641  0.4641  0.4700  0.4700  0.4561  0.4561  0.2858
  0.2858  0.3078  0.3438  0.3438  0.3761  0.3761  0.3844

  free energy =  -0.143522172913E+04  energy without entropy=  -0.143517120468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    865(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0748
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3010: real time    2.3012
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3614: real time    2.4033

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3972367E-04  (-0.6836585E-04)
 number of electron     896.0000400 magnetization 
 augmentation part      199.8358050 magnetization 

  free energy =  -0.143522176885E+04  energy without entropy=  -0.143517141282E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5503: real time    0.5513
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17510.28880-16823.76979-17034.09803   -22.52016   -70.18994   -77.64222
  Hartree  2278.68414  2836.85909  2736.33747   -28.48955  -130.81320   -71.08511
  E(xc)   -3993.96678 -3994.82561 -3992.84601     0.16684     0.29672     0.32966
  Local    2948.01088  1704.28329  2006.65001    54.13947   206.60959   145.25558
  n-local -2687.34931 -2687.34931 -2687.34931     0.00000     0.00000     0.00000
  augment  1408.52391  1408.52391  1408.52391     0.00000     0.00000     0.00000
  Kinetic 10505.47166 10512.61289 10521.88250    -4.12186    -1.60659     1.22041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.54578   -19.29701   -16.53094    -0.82525     4.29657    -1.92167
  in kB     -18.85701   -13.70779   -11.74289    -0.58623     3.05210    -1.36507
  external pressure =      -14.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.88 kB
  Total+kin.     4.450       2.589       4.593      -3.047       3.896      -0.997


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.22176885 eV

  energy  without entropy=    -1435.17141282  energy(sigma->0) =    -1435.20498351
 
 d Force =-0.1114266E+00[-0.247E+00, 0.246E-01]  d Energy =-0.1119325E+00 0.506E-03
 d Force =-0.8799733E+01[-0.108E+02,-0.678E+01]  d Ewald  =-0.8798450E+01-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.221769  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.823081 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5277: real time    0.6237
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4627.27       4591.83

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5317: real time   15.8566


--------------------------------------- Iteration    866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0696
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8345: real time    3.8349
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9642: real time    3.9943

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.9452120E-01  (-0.4972890E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8555014 magnetization 

  free energy =  -0.143512720793E+04  energy without entropy=  -0.143507980679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0632
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6316: real time    3.6321
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7686: real time    3.7899

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9395678E-02  (-0.1003268E-01)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8552693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.4328  2.0112  1.8270  1.8270  1.5909  1.5909  1.3516  1.3516  1.3326  1.0821
  1.0821  0.9485  0.9485  0.8031  0.8031  0.7194  0.7194  0.5542  0.5542  0.1633
  0.5658  0.4148  0.4148  0.4323  0.4323  0.4936  0.4936  0.4540  0.4540  0.2851
  0.2851  0.4088  0.4088  0.2987  0.3797  0.3797  0.3476  0.3476  0.3692

  free energy =  -0.143513660361E+04  energy without entropy=  -0.143508947217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4030: real time    3.4034
       DOS:  cpu time    0.0020: real time    1.0084
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    4.5739

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4155805E-03  (-0.5428193E-03)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8547706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.2912  1.8381  1.8381  1.8933  1.5398  1.5398  1.2882  1.2882  0.9182  0.9182
  0.8960  0.8960  0.7042  0.7042  0.7695  0.7695  0.5402  0.5402  0.5105  0.5105
  0.1946  0.5797  0.3890  0.3890  0.2606  0.4594  0.4594  0.3993  0.3993  0.4248
  0.3225  0.3225  0.3659  0.3659  0.3481

  free energy =  -0.143513701919E+04  energy without entropy=  -0.143508981392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    866(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.1341
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2769: real time    2.2771
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3374: real time    2.4388

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4813920E-04  (-0.7060239E-04)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8547706 magnetization 

  free energy =  -0.143513706733E+04  energy without entropy=  -0.143508999552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17518.51277-16820.55054-17021.72500   -28.01054   -62.59906   -72.83631
  Hartree  2270.70787  2841.31790  2746.45737   -29.45527  -123.69906   -68.91386
  E(xc)   -3994.37582 -3995.19917 -3993.13833     0.10043     0.57766     0.24588
  Local    2964.77606  1697.16543  1985.06404    61.24917   191.90457   138.62343
  n-local -2687.99812 -2687.99812 -2687.99812     0.00000     0.00000     0.00000
  augment  1408.65217  1408.65217  1408.65217     0.00000     0.00000     0.00000
  Kinetic 10506.89084 10513.41271 10522.76350    -4.78390    -2.34401     1.32673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.49124   -18.83110   -15.55585    -0.90011     3.84010    -1.55413
  in kB     -18.10791   -13.37683   -11.05023    -0.63940     2.72785    -1.10399
  external pressure =      -14.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.47 kB
  Total+kin.     5.284       2.767       5.372      -3.019       3.692      -0.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.13706733 eV

  energy  without entropy=    -1435.08999552  energy(sigma->0) =    -1435.12137673
 
 d Force =-0.8405758E-01[-0.220E+00, 0.515E-01]  d Energy =-0.8470152E-01 0.644E-03
 d Force =-0.7369455E+01[-0.937E+01,-0.537E+01]  d Ewald  =-0.7368225E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.137067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.738380 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5240: real time    0.6850
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4626.56       4591.69

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5424: real time   16.9861


--------------------------------------- Iteration    867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0613
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8020: real time    3.8024
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9274: real time    3.9523

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6228091E-01  (-0.4428687E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8750942 magnetization 

  free energy =  -0.143507473828E+04  energy without entropy=  -0.143502970682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0676
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6028: real time    3.6032
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7327: real time    3.7723

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8724297E-02  (-0.9391701E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8722058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3491  1.8531  1.8531  1.8704  1.6097  1.6097  1.2919  1.2919  1.0734  1.0734
  0.9375  0.9375  0.7209  0.7209  0.7785  0.7785  0.1764  0.5401  0.5401  0.6067
  0.5327  0.5327  0.3856  0.3856  0.5008  0.5008  0.2738  0.3723  0.3723  0.4305
  0.4305  0.3187  0.3187  0.3722  0.3722  0.4028  0.3744

  free energy =  -0.143508346258E+04  energy without entropy=  -0.143503878900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0791
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3844: real time    3.3847
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5221: real time    3.5503

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3444996E-03  (-0.5225972E-03)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8723586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2736  1.9122  1.9122  1.7971  1.5129  1.5129  1.4848  1.1910  1.1910  1.0135
  1.0135  0.9436  0.7271  0.7271  0.7696  0.7696  0.6819  0.1778  0.5918  0.5918
  0.5152  0.5152  0.3658  0.3658  0.5132  0.4521  0.4521  0.4547  0.4547  0.3892
  0.3892  0.2885  0.3159  0.3159  0.3213  0.3893  0.3719  0.3719

  free energy =  -0.143508380708E+04  energy without entropy=  -0.143503910275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    867(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1771: real time    2.1773
       DOS:  cpu time    0.0022: real time    0.6269
    --------------------------------------------
      LOOP:  cpu time    2.2477: real time    2.9004

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2622782E-04  (-0.5739645E-04)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8723586 magnetization 

  free energy =  -0.143508383331E+04  energy without entropy=  -0.143503916439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17526.02910-16819.38921-17009.55487   -32.76758   -56.73839   -67.84363
  Hartree  2263.81119  2843.88264  2755.78495   -29.72269  -117.66501   -66.74575
  E(xc)   -3994.73765 -3995.51733 -3993.39161     0.05016     0.84967     0.17682
  Local    2979.56742  1693.85577  1964.36886    66.88958   179.87139   131.92529
  n-local -2688.55502 -2688.55502 -2688.55502     0.00000     0.00000     0.00000
  augment  1408.78637  1408.78637  1408.78637     0.00000     0.00000     0.00000
  Kinetic 10508.14357 10514.05286 10523.33252    -5.41849    -3.01152     1.34647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.64469   -18.51539   -14.86027    -0.96902     3.30613    -1.14080
  in kB     -17.50656   -13.15256   -10.55611    -0.68835     2.34854    -0.81038
  external pressure =      -13.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.92 kB
  Total+kin.     5.928       2.833       6.003      -2.970       3.442      -0.642


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.08383331 eV

  energy  without entropy=    -1435.03916439  energy(sigma->0) =    -1435.06894367
 
 d Force =-0.5275112E-01[-0.188E+00, 0.824E-01]  d Energy =-0.5323402E-01 0.483E-03
 d Force =-0.5816475E+01[-0.780E+01,-0.383E+01]  d Ewald  =-0.5815305E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.083833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.685146 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5355: real time    0.6727
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4630.08       4588.88

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3883: real time   16.5065


--------------------------------------- Iteration    868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7828: real time    3.7832
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9145: real time    3.9473

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2760309E-01  (-0.4418211E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8877327 magnetization 

  free energy =  -0.143505620399E+04  energy without entropy=  -0.143501217053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0752
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6179: real time    3.6192
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7570: real time    3.7886

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8548659E-02  (-0.9223601E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8865423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2107  1.8217  1.8217  1.7479  1.5388  1.3936  1.3936  1.1878  1.1878  1.1430
  0.8880  0.8880  0.6369  0.6369  0.7133  0.7133  0.5107  0.5107  0.5260  0.5260
  0.1995  0.4184  0.4184  0.5141  0.3030  0.3030  0.2828  0.4112  0.4112  0.3792
  0.3792  0.4023  0.4023  0.3492  0.3876

  free energy =  -0.143506475265E+04  energy without entropy=  -0.143502034628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0680
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3746: real time    3.3750
       DOS:  cpu time    0.0019: real time    1.1496
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5027: real time    4.6865

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3786627E-03  (-0.5299899E-03)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8869200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2097  1.9539  1.7777  1.6278  1.6278  1.4374  1.4374  1.2089  1.2089  1.2051
  0.9792  0.9792  0.6162  0.6162  0.6869  0.6869  0.6244  0.5036  0.5036  0.4981
  0.4981  0.4156  0.4156  0.2792  0.2792  0.3896  0.3896  0.2591  0.2790  0.4482
  0.4482  0.4065  0.4065  0.3510  0.3820  0.3820

  free energy =  -0.143506513132E+04  energy without entropy=  -0.143502085657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    868(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.9069
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2734: real time    2.2757
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3566: real time    3.2077

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1079147E-04  (-0.7408627E-04)
 number of electron     895.9999833 magnetization 
 augmentation part      199.8869200 magnetization 

  free energy =  -0.143506514211E+04  energy without entropy=  -0.143502062481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5553: real time    0.5555
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17532.82712-16820.31577-16997.66198   -36.86371   -52.65862   -62.71086
  Hartree  2257.21988  2845.40654  2764.30779   -29.81696  -112.87392   -64.68461
  E(xc)   -3995.04209 -3995.76887 -3993.59893     0.02063     1.11247     0.12006
  Local    2993.18415  1693.54535  1944.68128    71.66047   170.77309   125.27572
  n-local -2689.03990 -2689.03990 -2689.03990     0.00000     0.00000     0.00000
  augment  1408.92131  1408.92131  1408.92131     0.00000     0.00000     0.00000
  Kinetic 10509.25725 10514.52848 10523.64477    -6.02976    -3.58934     1.31380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.95800   -18.35434   -14.37713    -1.02932     2.76368    -0.68588
  in kB     -17.01876   -13.03816   -10.21291    -0.73119     1.96320    -0.48722
  external pressure =      -13.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.24 kB
  Total+kin.     6.413       2.786       6.534      -2.899       3.191      -0.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06514211 eV

  energy  without entropy=    -1435.02062481  energy(sigma->0) =    -1435.05030301
 
 d Force =-0.1854733E-01[-0.154E+00, 0.117E+00]  d Energy =-0.1869120E-01 0.144E-03
 d Force =-0.4169501E+01[-0.614E+01,-0.220E+01]  d Ewald  =-0.4168416E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1483


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.065142  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.666455 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5224: real time    0.6370
    FEWALD:  cpu time    0.0089: real time    0.0093

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4632.05       4588.31

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4542: real time   17.8001


--------------------------------------- Iteration    869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7986: real time    3.7990
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9276: real time    3.9615

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8971025E-02  (-0.4510150E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.9001086 magnetization 

  free energy =  -0.143507410234E+04  energy without entropy=  -0.143502763859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0712
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6674: real time    3.6677
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8332

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9034420E-02  (-0.9689098E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.8988926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1946  1.9630  1.6981  1.6981  1.7631  1.5155  1.5155  1.2794  1.2794  1.1387
  1.0484  1.0484  0.7369  0.7369  0.7418  0.7418  0.5944  0.5944  0.4626  0.4626
  0.5440  0.5440  0.4220  0.4220  0.3289  0.3289  0.2672  0.3558  0.3558  0.4337
  0.4337  0.4503  0.4503  0.2980  0.3489  0.3489  0.3574  0.3840

  free energy =  -0.143508313676E+04  energy without entropy=  -0.143503648583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0713
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4637: real time    3.4639
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6018: real time    3.6294

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3412683E-03  (-0.5577086E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.8988111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.2066  1.8683  1.8683  1.6418  1.6418  1.5900  1.5900  1.3440  1.3440  1.1662
  1.1662  1.1125  0.8141  0.8141  0.7045  0.7045  0.6303  0.6303  0.4784  0.4784
  0.5312  0.5312  0.3688  0.3688  0.4064  0.4064  0.4476  0.4476  0.2779  0.3142
  0.3142  0.3764  0.3764  0.4400  0.4400  0.4292  0.3309  0.3561  0.3749

  free energy =  -0.143508347803E+04  energy without entropy=  -0.143503698520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    869(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0708
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2965: real time    2.2968
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3700: real time    2.3961

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2260014E-04  (-0.7524935E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.8988111 magnetization 

  free energy =  -0.143508350063E+04  energy without entropy=  -0.143503690722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17538.88286-16823.33601-16986.12973   -40.38762   -50.37984   -57.49583
  Hartree  2251.20314  2845.09711  2772.33935   -29.53880  -109.17476   -62.74508
  E(xc)   -3995.28729 -3995.94918 -3993.75638     0.01502     1.36724     0.07761
  Local    3005.30386  1696.99219  1925.66086    75.43573   164.48370   118.71410
  n-local -2689.42167 -2689.42167 -2689.42167     0.00000     0.00000     0.00000
  augment  1409.04074  1409.04074  1409.04074     0.00000     0.00000     0.00000
  Kinetic 10510.17998 10514.84426 10523.71061    -6.60019    -4.09372     1.25009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.49559   -18.36404   -14.18770    -1.07586     2.20262    -0.19910
  in kB     -16.69028   -13.04504   -10.07835    -0.76425     1.56465    -0.14143
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.40 kB
  Total+kin.     6.694       2.615       6.906      -2.805       2.930      -0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.08350063 eV

  energy  without entropy=    -1435.03690722  energy(sigma->0) =    -1435.06796949
 
 d Force = 0.1797820E-01[-0.117E+00, 0.153E+00]  d Energy = 0.1835852E-01-0.380E-03
 d Force =-0.2457010E+01[-0.442E+01,-0.495E+00]  d Ewald  =-0.2456027E+01-0.982E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.083501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.684813 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.5863
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4630.78       4585.92

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.6625: real time   15.9123


--------------------------------------- Iteration    870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8059: real time    3.8062
       DOS:  cpu time    0.0022: real time    0.0083
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9355: real time    3.9740

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4853745E-01  (-0.4052608E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9084531 magnetization 

  free energy =  -0.143513201548E+04  energy without entropy=  -0.143508042775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0735
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6590: real time    3.6593
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8218

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7983405E-02  (-0.8719445E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9056424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.1369  2.1369  1.8036  1.8036  1.5768  1.5768  1.3623  1.3623  1.1386  1.1386
  1.0018  0.7453  0.7453  0.7326  0.7326  0.4681  0.4681  0.5723  0.5723  0.3729
  0.3729  0.5251  0.5251  0.5511  0.2705  0.3048  0.3048  0.3571  0.3571  0.3223
  0.4189  0.4189  0.3594  0.3958  0.4427  0.4254

  free energy =  -0.143513999888E+04  energy without entropy=  -0.143508880051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0914
    SETDIJ:  cpu time    0.0248: real time    0.0265
     EDDAV:  cpu time    3.6256: real time    3.6259
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0768
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.8814

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.2639685E-03  (-0.5791159E-03)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9054793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.1871  2.1871  1.8248  1.8248  1.5258  1.5258  1.3811  1.3811  1.1454  1.1454
  0.8793  0.8793  0.7521  0.7521  0.8176  0.6285  0.6285  0.4634  0.4634  0.3525
  0.3525  0.5256  0.5256  0.4989  0.4989  0.2625  0.3039  0.3039  0.3588  0.3588
  0.4162  0.4162  0.4747  0.3282  0.3527  0.4318  0.4047

  free energy =  -0.143514026285E+04  energy without entropy=  -0.143508893782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    870(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0740
    SETDIJ:  cpu time    0.0253: real time    0.0301
     EDDAV:  cpu time    2.2850: real time    2.2956
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3545: real time    2.4023

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.5009708E-05  (-0.6989045E-04)
 number of electron     895.9999975 magnetization 
 augmentation part      199.9054793 magnetization 

  free energy =  -0.143514025784E+04  energy without entropy=  -0.143508905355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17544.16030-16828.42667-16975.04970   -43.44046   -49.88948   -52.26562
  Hartree  2246.11466  2842.95675  2779.45807   -29.58434  -106.71359   -60.74586
  E(xc)   -3995.47473 -3996.06126 -3993.87623     0.03130     1.60177     0.04581
  Local    3015.51775  1704.16169  1907.84086    79.02326   161.09613   112.05153
  n-local -2689.68063 -2689.68063 -2689.68063     0.00000     0.00000     0.00000
  augment  1409.14029  1409.14029  1409.14029     0.00000     0.00000     0.00000
  Kinetic 10510.88335 10514.95623 10523.51882    -7.10876    -4.52235     1.18459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.29110   -18.58509   -14.27999    -1.07900     1.57247     0.27046
  in kB     -16.54502   -13.20207   -10.14391    -0.76648     1.11702     0.19212
  external pressure =      -13.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.39 kB
  Total+kin.     6.745       2.295       7.124      -2.669       2.621       0.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14025784 eV

  energy  without entropy=    -1435.08905355  energy(sigma->0) =    -1435.12318974
 
 d Force = 0.5665668E-01[-0.775E-01, 0.191E+00]  d Energy = 0.5675722E-01-0.101E-03
 d Force =-0.7128530E+00[-0.267E+01, 0.125E+01]  d Ewald  =-0.7119626E+00-0.890E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.140258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.741570 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5418: real time    0.5970
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4630.50       4587.19

    ORTHCH:  cpu time    0.2638: real time    0.2639
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.8219: real time   16.2057


--------------------------------------- Iteration    871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0665
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7390: real time    3.7393
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.8953

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8681275E-01  (-0.4152428E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9104379 magnetization 

  free energy =  -0.143522707560E+04  energy without entropy=  -0.143516900938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0772
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6357: real time    3.6360
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.8080

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8715443E-02  (-0.9541433E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9111849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1574  2.0724  2.0724  1.7140  1.6138  1.4396  1.4396  1.2188  1.1026  1.1026
  0.9306  0.9306  0.9174  0.9174  0.7768  0.7768  0.5688  0.5688  0.4783  0.4783
  0.5989  0.5413  0.5413  0.3704  0.3704  0.2449  0.2792  0.3062  0.3062  0.3680
  0.3680  0.4196  0.4196  0.4661  0.4661  0.4663  0.3431  0.3852  0.4117

  free energy =  -0.143523579105E+04  energy without entropy=  -0.143517769001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0683
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.4035: real time    3.4038
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5363: real time    3.5698

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3242074E-03  (-0.5441718E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9105034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1068  2.0776  2.0776  1.3949  1.3949  1.3381  1.2583  1.0276  1.0276  0.9166
  0.9166  0.8042  0.8042  0.7446  0.7446  0.6109  0.6109  0.4734  0.4734  0.5328
  0.5328  0.2497  0.4343  0.4343  0.2956  0.3309  0.3309  0.4092  0.4092  0.3617
  0.3617  0.4194  0.4194  0.3878  0.3878

  free energy =  -0.143523611525E+04  energy without entropy=  -0.143517803808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    871(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.1337
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.2227: real time    2.2229
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3053: real time    2.3822

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4048866E-04  (-0.7027055E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.9105034 magnetization 

  free energy =  -0.143523615574E+04  energy without entropy=  -0.143517808651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5544: real time    0.5546
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17548.61440-16835.53499-16964.51922   -46.13171   -51.14963   -47.09537
  Hartree  2241.37724  2839.73109  2786.24648   -29.38148  -105.10015   -58.82905
  E(xc)   -3995.59584 -3996.09903 -3993.94749     0.06764     1.81683     0.02790
  Local    3024.48604  1714.21616  1890.73009    81.85634   160.17495   105.52026
  n-local -2689.83260 -2689.83260 -2689.83260     0.00000     0.00000     0.00000
  augment  1409.22854  1409.22854  1409.22854     0.00000     0.00000     0.00000
  Kinetic 10511.38216 10514.87540 10523.11856    -7.52229    -4.88213     1.12026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.20035   -19.04692   -14.60711    -1.11150     0.85987     0.74400
  in kB     -16.48056   -13.53013   -10.37628    -0.78956     0.61082     0.52851
  external pressure =      -13.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.23 kB
  Total+kin.     6.670       1.808       7.219      -2.543       2.252       0.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23615574 eV

  energy  without entropy=    -1435.17808651  energy(sigma->0) =    -1435.21679933
 
 d Force = 0.9617890E-01[-0.380E-01, 0.230E+00]  d Energy = 0.9589790E-01 0.281E-03
 d Force = 0.1031292E+01[-0.933E+00, 0.300E+01]  d Ewald  = 0.1032068E+01-0.777E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1735


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.236156  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.837468 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5372: real time    0.6463
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4632.19       4586.34

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4327: real time   15.8765


--------------------------------------- Iteration    872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0627
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7762: real time    3.7765
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9069: real time    3.9294

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1256730E+00  (-0.3893296E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9155472 magnetization 

  free energy =  -0.143536178827E+04  energy without entropy=  -0.143529506410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6338: real time    3.6341
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7645: real time    3.8027

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8082399E-02  (-0.8888232E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9087624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1495  2.1495  1.9290  1.4464  1.4213  1.4213  1.1244  1.1244  1.0375  1.0335
  1.0335  0.8787  0.8787  0.7439  0.7439  0.5970  0.5970  0.4653  0.4653  0.5786
  0.5786  0.5571  0.5571  0.2506  0.2961  0.3335  0.3335  0.4098  0.4098  0.4796
  0.4796  0.3962  0.3962  0.3580  0.3580  0.3772  0.3984

  free energy =  -0.143536987067E+04  energy without entropy=  -0.143530323903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0719
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4822: real time    3.4825
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6117: real time    3.6483

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3267342E-03  (-0.5629402E-03)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9109055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.1669  2.1669  1.9135  1.4402  1.4160  1.4160  1.1351  1.1351  1.0685  1.0685
  1.0281  0.8728  0.8728  0.7561  0.7561  0.6131  0.6131  0.5146  0.5146  0.5978
  0.5978  0.5418  0.5418  0.4078  0.4078  0.2559  0.2897  0.3878  0.3878  0.3209
  0.3209  0.4645  0.4645  0.3769  0.3769  0.3905  0.3905  0.3873

  free energy =  -0.143537019740E+04  energy without entropy=  -0.143530382219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    872(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0767
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2009: real time    2.2011
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2780: real time    2.3051

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1541453E-04  (-0.6240006E-04)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9109055 magnetization 

  free energy =  -0.143537021282E+04  energy without entropy=  -0.143530384103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17552.19808-16844.57690-16954.63804   -48.57193   -54.09703   -42.06706
  Hartree  2237.87301  2835.15823  2791.46241   -28.88488  -104.82995   -57.06546
  E(xc)   -3995.64633 -3996.06338 -3993.97118     0.12616     2.01080     0.02478
  Local    3031.23032  1727.41451  1875.70744    84.02571   162.23171    99.24482
  n-local -2689.84262 -2689.84262 -2689.84262     0.00000     0.00000     0.00000
  augment  1409.31546  1409.31546  1409.31546     0.00000     0.00000     0.00000
  Kinetic 10511.65063 10514.63966 10522.54209    -7.84258    -5.17820     1.05760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.24910   -19.58651   -15.05593    -1.14751     0.13733     1.19469
  in kB     -16.51519   -13.91344   -10.69510    -0.81515     0.09756     0.84866
  external pressure =      -13.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.00 kB
  Total+kin.     6.452       1.271       7.264      -2.413       1.874       0.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.37021282 eV

  energy  without entropy=    -1435.30384103  energy(sigma->0) =    -1435.34808889
 
 d Force = 0.1346811E+00[ 0.653E-04, 0.269E+00]  d Energy = 0.1340571E+00 0.624E-03
 d Force = 0.2743643E+01[ 0.771E+00, 0.472E+01]  d Ewald  = 0.2744309E+01-0.667E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.370213  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.971525 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5510: real time    2.8559
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4634.86       4585.92

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5508: real time   18.0497


--------------------------------------- Iteration    873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0670
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7650: real time    3.7654
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9220

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1614271E+00  (-0.3886028E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.9110486 magnetization 

  free energy =  -0.143553162452E+04  energy without entropy=  -0.143545649218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0898
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6293: real time    3.6296
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7612: real time    3.8159

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8712152E-02  (-0.9399777E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.9073780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.2909  1.9195  1.9195  1.4288  1.4288  1.2936  1.2936  1.1183  0.8587  0.8587
  0.9873  0.6666  0.6666  0.7649  0.7649  0.8362  0.6452  0.6452  0.4292  0.4292
  0.4540  0.4540  0.2741  0.2741  0.5036  0.5036  0.3455  0.3455  0.4072  0.4072
  0.4387  0.4387  0.3439  0.3882  0.4278

  free energy =  -0.143554033667E+04  energy without entropy=  -0.143546513065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0789
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    3.4022: real time    3.4025
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.5810

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3760680E-03  (-0.5778781E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      199.9083591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.2551  1.9236  1.9236  1.5373  1.3984  1.3984  1.2229  1.1609  0.9725  0.9725
  0.9247  0.6731  0.6731  0.8487  0.7442  0.7442  0.6494  0.6494  0.4510  0.4510
  0.4491  0.4491  0.2803  0.2803  0.3903  0.3903  0.5127  0.5127  0.3270  0.3270
  0.3856  0.3856  0.4353  0.4353  0.4337  0.4337

  free energy =  -0.143554071274E+04  energy without entropy=  -0.143546535929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    873(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0817
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3250: real time    2.3252
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3889: real time    2.4295

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4753099E-05  (-0.7960017E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      199.9083591 magnetization 

  free energy =  -0.143554071749E+04  energy without entropy=  -0.143546556046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1947: real time    0.1947
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17554.85896-16855.43816-16945.51158   -50.86827   -58.65085   -37.26561
  Hartree  2235.05979  2829.09381  2795.66693   -28.91643  -105.51690   -55.40085
  E(xc)   -3995.62851 -3995.95537 -3993.95005     0.20150     2.17924     0.03205
  Local    3036.23444  1743.70740  1862.30170    86.45978   166.77110    93.24829
  n-local -2689.72649 -2689.72649 -2689.72649     0.00000     0.00000     0.00000
  augment  1409.40705  1409.40705  1409.40705     0.00000     0.00000     0.00000
  Kinetic 10511.74492 10514.23024 10521.85017    -8.03949    -5.40908     1.00775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.39925   -20.31301   -15.59374    -1.16290    -0.62649     1.62162
  in kB     -16.62185   -14.42951   -11.07714    -0.82607    -0.44503     1.15193
  external pressure =      -14.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.67 kB
  Total+kin.     6.123       0.609       7.277      -2.261       1.463       0.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.54071749 eV

  energy  without entropy=    -1435.46556046  energy(sigma->0) =    -1435.51566515
 
 d Force = 0.1712622E+00[ 0.366E-01, 0.306E+00]  d Energy = 0.1705047E+00 0.758E-03
 d Force = 0.4395063E+01[ 0.241E+01, 0.638E+01]  d Ewald  = 0.4395612E+01-0.550E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.540717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.142030 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5452: real time    0.5971
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4635.00       4584.94

    ORTHCH:  cpu time    0.2599: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5623: real time   15.8549


--------------------------------------- Iteration    874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0654
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7428: real time    3.7431
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8726: real time    3.8978

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1954832E+00  (-0.3152391E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.9059445 magnetization 

  free energy =  -0.143573619592E+04  energy without entropy=  -0.143565249115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0793
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6407: real time    3.6410
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7693: real time    3.8142

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8188662E-02  (-0.8879707E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.9023222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.2673  1.9318  1.9318  1.6335  1.4391  1.4391  1.3141  1.0336  1.0336  1.1262
  0.6710  0.6710  0.7478  0.7478  0.7869  0.7869  0.8052  0.8052  0.7008  0.5106
  0.5106  0.4441  0.4441  0.2772  0.2772  0.2984  0.2984  0.5257  0.4048  0.4048
  0.3514  0.3866  0.3866  0.4375  0.4375  0.4580  0.4580  0.4273

  free energy =  -0.143574438458E+04  energy without entropy=  -0.143566126296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0796
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3920: real time    3.3923
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5350: real time    3.5659

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3299899E-03  (-0.4988983E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.9022442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.2365  1.9450  1.9450  1.7689  1.4814  1.4814  1.3748  1.0460  1.0460  1.1210
  0.8974  0.8974  0.6712  0.6712  0.8165  0.8165  0.8121  0.7382  0.6375  0.6375
  0.4699  0.4699  0.4566  0.4566  0.2455  0.2893  0.2893  0.4055  0.4055  0.4867
  0.4867  0.4210  0.4210  0.3769  0.3769  0.3346  0.3678  0.4043  0.4529

  free energy =  -0.143574471457E+04  energy without entropy=  -0.143566134245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    874(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0796
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2039: real time    2.2041
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2722: real time    2.3111

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1031256E-04  (-0.5647897E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.9022442 magnetization 

  free energy =  -0.143574472489E+04  energy without entropy=  -0.143566127453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17556.54780-16867.97284-16937.24739   -53.12521   -64.71539   -32.77883
  Hartree  2233.00810  2822.11150  2799.13502   -28.79184  -107.74570   -53.70756
  E(xc)   -3995.53188 -3995.76950 -3993.87174     0.28697     2.32353     0.04493
  Local    3039.43416  1762.44164  1850.37173    88.53545   174.36221    87.41338
  n-local -2689.50278 -2689.50278 -2689.50278     0.00000     0.00000     0.00000
  augment  1409.53376  1409.53376  1409.53376     0.00000     0.00000     0.00000
  Kinetic 10511.67232 10513.65060 10521.06836    -8.09672    -5.59793     0.99633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.56559   -21.13909   -16.14450    -1.19135    -1.37327     1.96824
  in kB     -16.74001   -15.01633   -11.46838    -0.84628    -0.97552     1.39816
  external pressure =      -14.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.31 kB
  Total+kin.     5.747      -0.112       7.303      -2.115       1.062       0.889


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74472489 eV

  energy  without entropy=    -1435.66127453  energy(sigma->0) =    -1435.71690810
 
 d Force = 0.2046872E+00[ 0.691E-01, 0.340E+00]  d Energy = 0.2040074E+00 0.680E-03
 d Force = 0.5958802E+01[ 0.395E+01, 0.796E+01]  d Ewald  = 0.5959231E+01-0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1490


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.744725  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.346037 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5325: real time    0.6483
    FEWALD:  cpu time    0.0077: real time    0.0087

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4636.27       4585.08

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3975: real time   15.7883


--------------------------------------- Iteration    875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7604: real time    3.7608
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8912: real time    3.9247

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2243392E+00  (-0.3922078E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8954087 magnetization 

  free energy =  -0.143596905381E+04  energy without entropy=  -0.143587908916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0827
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6205: real time    3.6209
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7583: real time    3.7957

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8791590E-02  (-0.9673179E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8933420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2206  1.9287  1.9287  1.7472  1.5500  1.5500  1.0288  1.0288  1.0879  1.0879
  0.9347  0.9347  0.6786  0.6786  0.7190  0.7190  0.7761  0.5706  0.5706  0.6818
  0.4604  0.4604  0.5215  0.5215  0.2588  0.2956  0.2956  0.3882  0.3882  0.3540
  0.3540  0.4018  0.4018  0.3929  0.4282  0.4116

  free energy =  -0.143597784540E+04  energy without entropy=  -0.143588830293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0729
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5267: real time    3.5270
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6664: real time    3.6943

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3585004E-03  (-0.6143077E-03)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8918108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2462  1.9052  1.9052  1.7781  1.7781  1.4308  1.1151  1.1151  1.0706  1.0706
  0.8880  0.8710  0.8710  0.6446  0.6446  0.6897  0.6897  0.7363  0.7363  0.5761
  0.5761  0.4747  0.4747  0.4584  0.4584  0.3870  0.3870  0.2697  0.3004  0.3004
  0.3624  0.3624  0.3441  0.4424  0.4424  0.4006  0.4006

  free energy =  -0.143597820390E+04  energy without entropy=  -0.143588853473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    875(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0876
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3004: real time    2.3006
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3626: real time    2.4161

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.6456983E-05  (-0.7800737E-04)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8918108 magnetization 

  free energy =  -0.143597821036E+04  energy without entropy=  -0.143588846726E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5684: real time    0.5687
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17557.22199-16882.00503-16929.95090   -55.43897   -72.18646   -28.69319
  Hartree  2231.75925  2813.83047  2801.39798   -29.37754  -110.47959   -52.29445
  E(xc)   -3995.37996 -3995.52709 -3993.76017     0.38746     2.43756     0.07025
  Local    3040.61795  1783.77490  1840.38244    91.28951   183.76523    82.16379
  n-local -2689.12093 -2689.12093 -2689.12093     0.00000     0.00000     0.00000
  augment  1409.63709  1409.63709  1409.63709     0.00000     0.00000     0.00000
  Kinetic 10511.37108 10512.86495 10520.18292    -8.04621    -5.72740     1.00268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.96899   -22.17713   -16.86305    -1.18575    -2.19067     2.24907
  in kB     -17.02657   -15.75371   -11.97880    -0.84231    -1.55616     1.59764
  external pressure =      -14.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.81 kB
  Total+kin.     5.173      -0.970       7.223      -1.943       0.609       1.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97821036 eV

  energy  without entropy=    -1435.88846726  energy(sigma->0) =    -1435.94829599
 
 d Force = 0.2337962E+00[ 0.974E-01, 0.370E+00]  d Energy = 0.2334855E+00 0.311E-03
 d Force = 0.7409479E+01[ 0.538E+01, 0.944E+01]  d Ewald  = 0.7409796E+01-0.317E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1490


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.978210  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.579523 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5496: real time    0.6536
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4637.95       4584.38

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6627: real time   16.0467


--------------------------------------- Iteration    876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0775
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.8052: real time    3.8055
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9336: real time    3.9718

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2480464E+00  (-0.4763860E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8809866 magnetization 

  free energy =  -0.143622625027E+04  energy without entropy=  -0.143613272351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0762
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6046: real time    3.6050
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7350: real time    3.7754

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9207030E-02  (-0.9991315E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8797194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2778  1.9988  1.9988  1.8502  1.4938  1.4938  1.4034  1.4034  1.0819  1.0819
  0.9063  0.9063  0.9839  0.6592  0.6592  0.7009  0.7009  0.7522  0.7522  0.5973
  0.5973  0.5162  0.5162  0.2407  0.4658  0.4658  0.2929  0.2929  0.4502  0.4502
  0.3388  0.3388  0.3626  0.3626  0.4125  0.4125  0.3840  0.4162  0.4162

  free energy =  -0.143623545730E+04  energy without entropy=  -0.143614178941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0784
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4893: real time    3.4897
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6325: real time    3.6614

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3588280E-03  (-0.5858850E-03)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8793610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2780  1.9571  1.9571  1.6423  1.4633  1.4633  1.3646  1.1955  1.1955  0.9974
  0.9974  0.6586  0.6586  0.8006  0.8006  0.6763  0.6763  0.3625  0.3625  0.4851
  0.4851  0.5412  0.5412  0.5375  0.2425  0.3065  0.3065  0.3484  0.3484  0.3956
  0.3956  0.4207  0.4207  0.4241  0.3367

  free energy =  -0.143623581613E+04  energy without entropy=  -0.143614211771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    876(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0758
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.3212: real time    2.3214
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3959: real time    2.4237

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3266387E-04  (-0.6685620E-04)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8793610 magnetization 

  free energy =  -0.143623584879E+04  energy without entropy=  -0.143614209407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0437
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17556.84661-16897.33490-16923.72294   -57.90301   -80.95438   -25.09279
  Hartree  2231.42264  2804.20609  2802.86266   -29.97687  -114.33491   -51.00548
  E(xc)   -3995.19223 -3995.24768 -3993.61981     0.49223     2.52182     0.10255
  Local    3039.74454  1807.60332  1832.05007    94.01083   195.58301    77.38957
  n-local -2688.53808 -2688.53808 -2688.53808     0.00000     0.00000     0.00000
  augment  1409.69821  1409.69821  1409.69821     0.00000     0.00000     0.00000
  Kinetic 10510.87442 10511.83305 10519.11812    -7.90362    -5.79371     1.05402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.46860   -23.41148   -17.78325    -1.28044    -2.97818     2.44788
  in kB     -17.38147   -16.63053   -12.63248    -0.90957    -2.11558     1.73887
  external pressure =      -15.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.19 kB
  Total+kin.     4.505      -1.951       7.005      -1.842       0.175       1.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.23584879 eV

  energy  without entropy=    -1436.14209407  energy(sigma->0) =    -1436.20459722
 
 d Force = 0.2581969E+00[ 0.121E+00, 0.395E+00]  d Energy = 0.2576384E+00 0.558E-03
 d Force = 0.8726567E+01[ 0.668E+01, 0.108E+02]  d Ewald  = 0.8726772E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.2201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0321

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.235849  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.837161 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5386: real time    0.7512
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4639.22       4584.09

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6516: real time   16.2790


--------------------------------------- Iteration    877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0298
     EDDAV:  cpu time    3.7505: real time    3.7539
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8815: real time    3.9179

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2672563E+00  (-0.4954879E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.8647761 magnetization 

  free energy =  -0.143650307240E+04  energy without entropy=  -0.143640770398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0854
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6418: real time    3.6421
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.8240

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8833293E-02  (-0.9585757E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.8612330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2477  2.0415  2.0415  1.5100  1.5100  1.4136  1.4136  1.2786  1.2786  1.0953
  1.0953  0.8266  0.8266  0.8788  0.7234  0.7234  0.5743  0.5743  0.5609  0.2302
  0.5132  0.5132  0.4462  0.4462  0.4802  0.4802  0.3701  0.3701  0.2935  0.3094
  0.3094  0.3509  0.3509  0.4153  0.4153  0.3530  0.4227

  free energy =  -0.143651190569E+04  energy without entropy=  -0.143641672262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0837
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4399: real time    3.4402
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5852: real time    3.6181

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3158614E-03  (-0.5278300E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.8621522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.1198  2.1198  2.1183  1.5928  1.5928  1.3931  1.3931  1.2478  1.2478  1.1133
  1.1133  0.9244  0.9244  0.8465  0.7318  0.7318  0.5562  0.5562  0.5361  0.5361
  0.5464  0.4752  0.4752  0.3541  0.3541  0.4922  0.4656  0.4656  0.2534  0.4185
  0.4185  0.3424  0.3424  0.2966  0.3098  0.3235  0.3235  0.4183

  free energy =  -0.143651222155E+04  energy without entropy=  -0.143641733694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    877(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0725
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.1544: real time    2.1546
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2168: real time    2.2539

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1274276E-04  (-0.5392830E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.8621522 magnetization 

  free energy =  -0.143651223429E+04  energy without entropy=  -0.143641739519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5534: real time    0.5536
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17555.39765-16913.73738-16918.65790   -60.60020   -90.90991   -22.05726
  Hartree  2232.46065  2793.98587  2802.73868   -31.09892  -119.04561   -49.88502
  E(xc)   -3994.95075 -3994.91760 -3993.43694     0.59840     2.57516     0.13779
  Local    3036.36050  1833.04584  1826.40324    97.36396   209.44140    73.14912
  n-local -2687.82790 -2687.82790 -2687.82790     0.00000     0.00000     0.00000
  augment  1409.77017  1409.77017  1409.77017     0.00000     0.00000     0.00000
  Kinetic 10510.25521 10510.60437 10518.00362    -7.68682    -5.80769     1.15332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.96125   -24.70810   -18.63850    -1.42359    -3.74666     2.49795
  in kB     -17.73143   -17.55160   -13.24001    -1.01126    -2.66147     1.77444
  external pressure =      -16.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.56 kB
  Total+kin.     3.824      -2.959       6.830      -1.779      -0.246       1.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.51223429 eV

  energy  without entropy=    -1436.41739519  energy(sigma->0) =    -1436.48062126
 
 d Force = 0.2771417E+00[ 0.139E+00, 0.415E+00]  d Energy = 0.2763855E+00 0.756E-03
 d Force = 0.9888269E+01[ 0.781E+01, 0.120E+02]  d Ewald  = 0.9888400E+01-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.512234  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.113547 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5379: real time    0.6502
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36838.12 KBytes
  max/ min on nodes  :       4638.52       4582.83

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4123: real time   15.7743


--------------------------------------- Iteration    878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0933
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7681: real time    3.7685
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8971: real time    3.9511

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2795995E+00  (-0.5492711E-02)
 number of electron     896.0000213 magnetization 
 augmentation part      199.8483838 magnetization 

  free energy =  -0.143679182101E+04  energy without entropy=  -0.143669929058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0716
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6347: real time    3.6351
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7651: real time    3.8011

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9335585E-02  (-0.9971359E-02)
 number of electron     896.0000213 magnetization 
 augmentation part      199.8448881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.1763  2.1763  2.0350  1.4901  1.4901  1.3993  1.3993  1.2522  1.2522  1.0154
  1.0154  0.6690  0.6690  0.8232  0.8232  0.6138  0.6138  0.5701  0.5701  0.3704
  0.3704  0.2672  0.2672  0.4511  0.4511  0.4463  0.4463  0.3237  0.3237  0.3987
  0.3987  0.4475  0.3667  0.3667  0.3488

  free energy =  -0.143680115659E+04  energy without entropy=  -0.143670845378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0690
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4419: real time    3.4422
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5725: real time    3.6060

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4127504E-03  (-0.5660852E-03)
 number of electron     896.0000213 magnetization 
 augmentation part      199.8455050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1774  2.1774  2.0541  1.5392  1.5392  1.3463  1.3463  1.2679  1.2679  1.0288
  1.0288  0.7183  0.7183  0.8241  0.8241  0.6138  0.6138  0.5829  0.5829  0.3417
  0.3417  0.4242  0.4242  0.2689  0.2689  0.4401  0.4401  0.3465  0.3465  0.3518
  0.3518  0.3843  0.3843  0.3582  0.4730  0.4478

  free energy =  -0.143680156934E+04  energy without entropy=  -0.143670916364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    878(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0803
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.3379: real time    2.3381
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4042: real time    2.4485

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1164300E-04  (-0.6444704E-04)
 number of electron     896.0000213 magnetization 
 augmentation part      199.8455050 magnetization 

  free energy =  -0.143680158099E+04  energy without entropy=  -0.143670896480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17552.86141-16930.96830-16914.84051   -63.60691  -101.94688   -19.66033
  Hartree  2234.10181  2783.03613  2801.91683   -32.88538  -124.62995   -48.84734
  E(xc)   -3994.66875 -3994.54537 -3993.21185     0.70526     2.59692     0.17611
  Local    3031.21883  1860.01003  1822.59599   101.63217   225.25146    69.48182
  n-local -2687.00387 -2687.00387 -2687.00387     0.00000     0.00000     0.00000
  augment  1409.84984  1409.84984  1409.84984     0.00000     0.00000     0.00000
  Kinetic 10509.58181 10509.16704 10516.84699    -7.44943    -5.76349     1.31805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.41321   -26.08598   -19.47807    -1.60429    -4.49194     2.46832
  in kB     -18.05248   -18.53039   -13.83641    -1.13962    -3.19089     1.75339
  external pressure =      -16.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.94 kB
  Total+kin.     3.159      -4.004       6.654      -1.748      -0.651       0.966


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.80158099 eV

  energy  without entropy=    -1436.70896480  energy(sigma->0) =    -1436.77070893
 
 d Force = 0.2900177E+00[ 0.151E+00, 0.429E+00]  d Energy = 0.2893467E+00 0.671E-03
 d Force = 0.1087753E+02[ 0.877E+01, 0.130E+02]  d Ewald  = 0.1087760E+02-0.634E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.801581  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.402894 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5370: real time    0.6002
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36839.11 KBytes
  max/ min on nodes  :       4641.05       4580.16

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6015: real time   15.9438


--------------------------------------- Iteration    879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0740
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7841: real time    3.7844
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.9140: real time    3.9495

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2883006E+00  (-0.5007233E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8300384 magnetization 

  free energy =  -0.143708986990E+04  energy without entropy=  -0.143700283329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0882
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6368: real time    3.6371
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0663
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.8272

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7993187E-02  (-0.8686309E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8239507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2354  2.2354  2.0250  1.5945  1.5945  1.3233  1.3233  1.2863  1.2863  1.1643
  1.1643  0.6946  0.6946  0.8640  0.6976  0.6976  0.7509  0.7509  0.5684  0.5684
  0.4928  0.4928  0.3420  0.3420  0.2455  0.3313  0.3313  0.4253  0.4253  0.2845
  0.3167  0.3167  0.3578  0.3918  0.3918  0.4478  0.4478  0.4296

  free energy =  -0.143709786309E+04  energy without entropy=  -0.143701110085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0703
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3285: real time    3.3288
       DOS:  cpu time    0.0020: real time    0.0157
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4572: real time    3.5080

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3121140E-03  (-0.4504802E-03)
 number of electron     896.0000270 magnetization 
 augmentation part      199.8249884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.2406  2.2406  2.0248  1.5780  1.5780  1.3430  1.3430  1.2746  1.2746  1.3228
  1.3228  0.6876  0.6876  0.8650  0.7350  0.7350  0.7412  0.7412  0.5854  0.5854
  0.4846  0.4846  0.5670  0.3506  0.3506  0.2502  0.3353  0.3353  0.2845  0.3193
  0.3193  0.4291  0.4291  0.3890  0.3890  0.3616  0.4433  0.4266  0.4266

  free energy =  -0.143709817521E+04  energy without entropy=  -0.143701138634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    879(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0926
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1866: real time    2.1868
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2493: real time    2.3090

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2947270E-04  (-0.5301253E-04)
 number of electron     896.0000270 magnetization 
 augmentation part      199.8249884 magnetization 

  free energy =  -0.143709820468E+04  energy without entropy=  -0.143701151383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1961: real time    0.1960
    FORCOR:  cpu time    0.0630: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17549.23823-16948.77111-16912.34332   -66.99347  -113.96664   -17.96676
  Hartree  2236.71435  2771.41385  2799.88550   -35.12328  -131.07230   -48.12360
  E(xc)   -3994.36546 -3994.15122 -3992.95698     0.80478     2.59025     0.21703
  Local    3023.93550  1888.20319  1821.20901   106.64678   242.95516    66.69004
  n-local -2686.07910 -2686.07910 -2686.07910     0.00000     0.00000     0.00000
  augment  1409.92705  1409.92705  1409.92705     0.00000     0.00000     0.00000
  Kinetic 10508.83583 10507.51711 10515.61917    -7.21327    -5.66863     1.54710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.90154   -27.57171   -20.37015    -1.87845    -5.16216     2.36380
  in kB     -18.39937   -19.58579   -14.47010    -1.33437    -3.66698     1.67915
  external pressure =      -17.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.26 kB
  Total+kin.     2.461      -5.103       6.421      -1.790      -1.004       0.846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.09820468 eV

  energy  without entropy=    -1437.01151383  energy(sigma->0) =    -1437.06930773
 
 d Force = 0.2969039E+00[ 0.157E+00, 0.437E+00]  d Energy = 0.2966237E+00 0.280E-03
 d Force = 0.1168248E+02[ 0.955E+01, 0.138E+02]  d Ewald  = 0.1168253E+02-0.431E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.2065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.098205  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.699517 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5506: real time    0.7140
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36829.69 KBytes
  max/ min on nodes  :       4639.22       4579.17

    ORTHCH:  cpu time    0.2633: real time    0.2633
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4312: real time   16.0504


--------------------------------------- Iteration    880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.1135
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7223: real time    3.7253
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8532: real time    3.9293

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2891249E+00  (-0.5023815E-02)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8082318 magnetization 

  free energy =  -0.143738730014E+04  energy without entropy=  -0.143730934962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0927
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5863: real time    3.5872
       DOS:  cpu time    0.0022: real time    0.0186
    CHARGE:  cpu time    0.0564: real time    0.0714
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7157: real time    3.8033

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8235881E-02  (-0.8857112E-02)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8062047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1857  2.1665  2.1665  1.6547  1.6547  1.3527  1.3527  1.1858  1.1858  0.8974
  0.8974  0.7025  0.7025  0.8114  0.8114  0.6397  0.6397  0.6120  0.6120  0.3521
  0.3521  0.5209  0.5209  0.3478  0.3478  0.3998  0.3998  0.2967  0.2967  0.4183
  0.4183  0.4210  0.4012  0.4012  0.3414  0.3641

  free energy =  -0.143739553602E+04  energy without entropy=  -0.143731761453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1428: real time    0.1860
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.3409: real time    3.3564
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5764: real time    3.6357

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3265410E-03  (-0.4721177E-03)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8053103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1619  2.1619  2.1671  1.7078  1.7078  1.3134  1.3134  1.2223  1.2223  0.9201
  0.9201  0.9142  0.6729  0.6729  0.7977  0.6336  0.6336  0.6069  0.6069  0.5407
  0.5407  0.5147  0.5147  0.3466  0.3466  0.3593  0.3593  0.3933  0.3933  0.2979
  0.2979  0.4229  0.4076  0.4076  0.3327  0.3641  0.3719

  free energy =  -0.143739586256E+04  energy without entropy=  -0.143731779922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    880(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0953
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1870: real time    2.1879
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2663: real time    2.3103

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2577480E-04  (-0.5157797E-04)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8053103 magnetization 

  free energy =  -0.143739588834E+04  energy without entropy=  -0.143731784275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5720: real time    0.5724
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17544.53878-16966.88441-16911.22480   -70.82578  -126.87832   -17.03340
  Hartree  2240.29922  2759.37297  2796.54475   -37.97736  -138.08206   -47.75900
  E(xc)   -3994.04768 -3993.74708 -3992.67740     0.89560     2.55663     0.25975
  Local    3014.56334  1917.13772  1822.41133   112.73062   262.15173    64.89585
  n-local -2685.08946 -2685.08946 -2685.08946     0.00000     0.00000     0.00000
  augment  1410.00326  1410.00326  1410.00326     0.00000     0.00000     0.00000
  Kinetic 10508.06083 10505.72367 10514.33710    -7.01187    -5.52085     1.85057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.38074   -29.11481   -21.32670    -2.18879    -5.77288     2.21376
  in kB     -18.73978   -20.68194   -15.14960    -1.55483    -4.10081     1.57256
  external pressure =      -18.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.56 kB
  Total+kin.     1.769      -6.219       6.116      -1.870      -1.317       0.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.39588834 eV

  energy  without entropy=    -1437.31784275  energy(sigma->0) =    -1437.36987314
 
 d Force = 0.2980441E+00[ 0.157E+00, 0.439E+00]  d Energy = 0.2976837E+00 0.360E-03
 d Force = 0.1229515E+02[ 0.101E+02, 0.145E+02]  d Ewald  = 0.1229521E+02-0.575E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1713


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.395888  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.997201 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5392: real time    0.6694
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36838.83 KBytes
  max/ min on nodes  :       4644.84       4578.61

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3873: real time   15.9594


--------------------------------------- Iteration    881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8135: real time    3.8138
       DOS:  cpu time    0.0021: real time    0.0077
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9418: real time    3.9771

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2837180E+00  (-0.5428383E-02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7876462 magnetization 

  free energy =  -0.143767958054E+04  energy without entropy=  -0.143761131163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1239
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5971: real time    3.5974
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7253: real time    3.8147

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8664036E-02  (-0.9316980E-02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7845311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.1925  2.1925  2.1031  1.7584  1.7584  1.4938  1.2254  1.2254  1.1135  1.1135
  0.9445  0.9445  0.9178  0.7657  0.7657  0.5989  0.5989  0.6286  0.6286  0.6050
  0.6050  0.5190  0.5190  0.3518  0.3518  0.4257  0.4257  0.3592  0.3592  0.3058
  0.3058  0.3083  0.3083  0.4364  0.4364  0.4183  0.4183  0.3645  0.3756

  free energy =  -0.143768824458E+04  energy without entropy=  -0.143761992266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.1041
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4434: real time    3.4437
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5721: real time    3.6420

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3494015E-03  (-0.4988177E-03)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7841977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.1131  2.1131  1.7284  1.7284  1.7007  1.7007  1.1152  1.1152  1.0068  0.9247
  0.9247  0.7887  0.7887  0.6080  0.6080  0.7737  0.7737  0.7097  0.4579  0.4579
  0.3277  0.3277  0.4913  0.4913  0.4245  0.4245  0.4138  0.4138  0.3989  0.3989
  0.3416  0.3416  0.2969  0.3278  0.3278

  free energy =  -0.143768859398E+04  energy without entropy=  -0.143762028076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    881(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0905
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3239: real time    2.3241
       DOS:  cpu time    0.0018: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.4003: real time    2.4437

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2801364E-04  (-0.5662658E-04)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7841977 magnetization 

  free energy =  -0.143768862199E+04  energy without entropy=  -0.143762027268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0643: real time    0.0653
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17538.78387-16985.04919-16911.52779   -75.16436  -140.60303   -16.90782
  Hartree  2245.02596  2747.06154  2792.12106   -41.47238  -146.07920   -47.60380
  E(xc)   -3993.73019 -3993.35158 -3992.38302     0.97867     2.49561     0.30721
  Local    3002.98756  1946.39209  1826.03666   119.98280   283.24966    64.00376
  n-local -2684.07736 -2684.07736 -2684.07736     0.00000     0.00000     0.00000
  augment  1410.04912  1410.04912  1410.04912     0.00000     0.00000     0.00000
  Kinetic 10507.25709 10503.81741 10513.00188    -6.89068    -5.34696     2.21275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.90317   -30.78944   -22.41092    -2.56594    -6.28393     2.01209
  in kB     -19.11089   -21.87153   -15.91978    -1.82274    -4.46384     1.42931
  external pressure =      -18.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.22 kB
  Total+kin.     1.050      -7.405       5.688      -2.011      -1.563       0.538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.68862199 eV

  energy  without entropy=    -1437.62027268  energy(sigma->0) =    -1437.66583889
 
 d Force = 0.2931043E+00[ 0.151E+00, 0.435E+00]  d Energy = 0.2927337E+00 0.371E-03
 d Force = 0.1271244E+02[ 0.105E+02, 0.149E+02]  d Ewald  = 0.1271255E+02-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.3227


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0204

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.688622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.289935 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5429: real time    0.9013
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.06 KBytes
  max/ min on nodes  :       4641.61       4576.08

    ORTHCH:  cpu time    0.2631: real time    0.2631
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6040: real time   16.6568


--------------------------------------- Iteration    882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1019
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7491: real time    3.7494
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8747: real time    3.9417

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2725741E+00  (-0.5010926E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7660628 magnetization 

  free energy =  -0.143796116809E+04  energy without entropy=  -0.143790195240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0977
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6317: real time    3.6323
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0589
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    3.8204

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8345347E-02  (-0.9012144E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7661400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.2059  1.9440  1.8573  1.8573  1.7068  1.7068  1.1222  1.1222  1.0672  1.0672
  0.8452  0.8452  0.9391  0.6658  0.6658  0.7726  0.7726  0.7772  0.5242  0.5242
  0.4666  0.4666  0.3237  0.3237  0.4165  0.4165  0.2907  0.3204  0.3204  0.3670
  0.3670  0.3980  0.3980  0.4238  0.4238  0.4406  0.4651

  free energy =  -0.143796951344E+04  energy without entropy=  -0.143791013389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0759
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4360: real time    3.4364
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5780: real time    3.6050

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3369552E-03  (-0.4549564E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7646000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2387  1.9688  1.8706  1.8706  1.7052  1.7052  1.1245  1.1245  1.1146  1.1146
  0.9033  0.9033  0.9363  0.7008  0.7008  0.7766  0.7766  0.7686  0.5665  0.5665
  0.4610  0.4610  0.3192  0.3192  0.4201  0.4201  0.2878  0.4300  0.4300  0.3537
  0.3537  0.3412  0.3412  0.3538  0.4469  0.4469  0.4241  0.4406

  free energy =  -0.143796985039E+04  energy without entropy=  -0.143791082550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    882(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2036: real time    2.2039
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2768: real time    2.3002

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1320615E-04  (-0.4631180E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7646000 magnetization 

  free energy =  -0.143796986360E+04  energy without entropy=  -0.143791063173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17532.00278-17003.01468-16913.27579   -80.06420  -155.07333   -17.62462
  Hartree  2250.42543  2734.66275  2787.00696   -45.78611  -154.45482   -47.89375
  E(xc)   -3993.40936 -3992.96669 -3992.06384     1.05016     2.41225     0.35915
  Local    2989.79568  1975.62862  1831.81028   128.71389   305.54216    64.34197
  n-local -2683.09779 -2683.09779 -2683.09779     0.00000     0.00000     0.00000
  augment  1410.10215  1410.10215  1410.10215     0.00000     0.00000     0.00000
  Kinetic 10506.46739 10501.91868 10511.61780    -6.84423    -5.14562     2.60950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.35076   -32.39844   -23.53171    -2.93048    -6.71936     1.79225
  in kB     -19.42883   -23.01449   -16.71594    -2.08169    -4.77316     1.27314
  external pressure =      -19.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.98 kB
  Total+kin.     0.392      -8.519       5.196      -2.159      -1.761       0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.96986360 eV

  energy  without entropy=    -1437.91063173  energy(sigma->0) =    -1437.95011964
 
 d Force = 0.2818805E+00[ 0.139E+00, 0.425E+00]  d Energy = 0.2812416E+00 0.639E-03
 d Force = 0.1293253E+02[ 0.107E+02, 0.152E+02]  d Ewald  = 0.1293271E+02-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.2060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.969864  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.571176 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5384: real time    0.8376
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36836.30 KBytes
  max/ min on nodes  :       4640.48       4573.27

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5476: real time   16.4119


--------------------------------------- Iteration    883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1045
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7399: real time    3.7403
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8671: real time    3.9344

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2569292E+00  (-0.3889588E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7509332 magnetization 

  free energy =  -0.143822677962E+04  energy without entropy=  -0.143817439993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0725
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5822: real time    3.5825
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7205: real time    3.7493

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7273426E-02  (-0.7940816E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7464782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2178  2.1196  1.7718  1.7718  1.4958  1.1556  1.1556  1.0757  1.0757  1.0667
  0.9000  0.9000  0.7558  0.7558  0.6191  0.6191  0.6542  0.6542  0.3412  0.3412
  0.3380  0.3380  0.4915  0.4915  0.4382  0.4382  0.5144  0.4858  0.4104  0.4104
  0.4276  0.3070  0.3353  0.3353  0.3389

  free energy =  -0.143823405304E+04  energy without entropy=  -0.143818188861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0655
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3541: real time    3.3544
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4868: real time    3.5181

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3060504E-03  (-0.3932734E-03)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7471949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2724  2.0970  2.0970  1.6575  1.6575  1.0886  1.0886  0.9442  0.9442  1.1441
  1.0636  1.0636  0.7988  0.7988  0.6493  0.6493  0.6731  0.5123  0.5123  0.5589
  0.5589  0.3267  0.3267  0.3912  0.3912  0.4514  0.4514  0.2599  0.4851  0.4471
  0.4471  0.3311  0.3311  0.3745  0.3745  0.3974

  free energy =  -0.143823435910E+04  energy without entropy=  -0.143818207000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    883(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1826: real time    2.1831
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2533: real time    2.2799

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2512709E-04  (-0.4398661E-04)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7471949 magnetization 

  free energy =  -0.143823438422E+04  energy without entropy=  -0.143818220757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17524.23338-17020.54734-16916.47094   -85.57536  -170.23294   -19.20766
  Hartree  2256.74626  2722.17920  2780.64297   -50.79097  -163.69113   -48.53339
  E(xc)   -3993.08385 -3992.59516 -3991.72227     1.10882     2.30874     0.41607
  Local    2974.77286  2004.58083  1840.28649   138.86004   329.56213    65.86697
  n-local -2682.17918 -2682.17918 -2682.17918     0.00000     0.00000     0.00000
  augment  1410.17832  1410.17832  1410.17832     0.00000     0.00000     0.00000
  Kinetic 10505.73451 10500.10629 10510.24773    -6.88538    -4.93839     3.02612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.69592   -33.90851   -24.64836    -3.28285    -6.99158     1.56811
  in kB     -19.67403   -24.08719   -17.50916    -2.33200    -4.96653     1.11392
  external pressure =      -20.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.68 kB
  Total+kin.    -0.180      -9.538       4.665      -2.319      -1.851       0.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23438422 eV

  energy  without entropy=    -1438.18220757  energy(sigma->0) =    -1438.21699200
 
 d Force = 0.2652865E+00[ 0.122E+00, 0.408E+00]  d Energy = 0.2645206E+00 0.766E-03
 d Force = 0.1295862E+02[ 0.107E+02, 0.152E+02]  d Ewald  = 0.1295889E+02-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.234384  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.835697 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5393: real time    0.7160
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4641.61       4572.14

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3005: real time   15.7699


--------------------------------------- Iteration    884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0851
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7705: real time    3.7709
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9461

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2366370E+00  (-0.3790593E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7350182 magnetization 

  free energy =  -0.143847099609E+04  energy without entropy=  -0.143842299310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0722
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5833: real time    3.5836
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7247: real time    3.7509

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7380055E-02  (-0.8059397E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7306732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2615  2.1452  2.0054  1.7005  1.7005  1.2899  1.0321  1.0321  1.0936  1.0936
  1.0718  1.0718  0.8272  0.8272  0.6870  0.6870  0.5654  0.5654  0.6900  0.5922
  0.5922  0.4746  0.4746  0.3298  0.3298  0.5297  0.3716  0.3716  0.2663  0.4389
  0.4389  0.3255  0.3255  0.4287  0.4287  0.3795  0.3795  0.3886

  free energy =  -0.143847837614E+04  energy without entropy=  -0.143843038341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3718: real time    3.3721
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    3.5104: real time    3.5350

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3119334E-03  (-0.4117495E-03)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7319051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2537  2.1423  1.9180  1.7874  1.7874  1.3144  1.0348  1.0348  1.1060  1.1060
  1.0968  1.0968  0.8730  0.8730  0.7049  0.7049  0.6115  0.6115  0.6908  0.5664
  0.5664  0.5776  0.5776  0.2434  0.3367  0.3367  0.4442  0.4442  0.3771  0.3771
  0.4558  0.4558  0.3328  0.3328  0.3580  0.3580  0.4183  0.4183  0.4292

  free energy =  -0.143847868808E+04  energy without entropy=  -0.143843054331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    884(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0658
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2626: real time    2.2631
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3288: real time    2.3566

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2325994E-04  (-0.5244390E-04)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7319051 magnetization 

  free energy =  -0.143847871134E+04  energy without entropy=  -0.143843057016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17515.51789-17037.43504-16921.09805   -91.74272  -186.03800   -21.66711
  Hartree  2264.12360  2710.11197  2773.20689   -56.46891  -173.61848   -49.60436
  E(xc)   -3992.76812 -3992.25432 -3991.36746     1.15288     2.18373     0.47925
  Local    2957.83616  2032.59624  1851.30535   150.46938   355.03451    68.71893
  n-local -2681.31631 -2681.31631 -2681.31631     0.00000     0.00000     0.00000
  augment  1410.26045  1410.26045  1410.26045     0.00000     0.00000     0.00000
  Kinetic 10505.03579 10498.41335 10508.79058    -6.98903    -4.71803     3.42124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.97779   -35.25513   -25.85004    -3.57841    -7.15627     1.34795
  in kB     -19.87426   -25.04377   -18.36278    -2.54195    -5.08352     0.95753
  external pressure =      -21.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.36 kB
  Total+kin.    -0.690     -10.417       4.029      -2.460      -1.876       0.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.47871134 eV

  energy  without entropy=    -1438.43057016  energy(sigma->0) =    -1438.46266428
 
 d Force = 0.2448110E+00[ 0.102E+00, 0.388E+00]  d Energy = 0.2443271E+00 0.484E-03
 d Force = 0.1279901E+02[ 0.105E+02, 0.151E+02]  d Ewald  = 0.1279941E+02-0.408E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1328


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.478711  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.080024 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5341: real time    0.6469
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4639.08       4574.81

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.4071: real time   15.7587


--------------------------------------- Iteration    885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0899
    SETDIJ:  cpu time    0.0250: real time    0.0266
     EDDAV:  cpu time    3.7190: real time    3.7194
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.9000

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2131215E+00  (-0.4585397E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7198046 magnetization 

  free energy =  -0.143869180953E+04  energy without entropy=  -0.143864502292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0687
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5666: real time    3.5669
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7056: real time    3.7289

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8149480E-02  (-0.8788102E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7132062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.1704  2.0696  2.0096  2.0096  1.6380  1.2905  1.2905  0.9964  0.9964  0.9838
  0.6705  0.6705  0.8436  0.8436  0.7836  0.7836  0.7895  0.5834  0.5834  0.6197
  0.4411  0.4411  0.3402  0.3402  0.3004  0.3004  0.4513  0.4513  0.4055  0.4055
  0.3327  0.3895  0.3895  0.3707  0.4455  0.4120

  free energy =  -0.143869995901E+04  energy without entropy=  -0.143865364760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.1265
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4316: real time    3.4319
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5713: real time    3.6524

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3165050E-03  (-0.4754273E-03)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7138307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.2223  2.1656  2.0000  2.0000  1.6870  1.2904  1.2904  0.9987  0.9987  0.9641
  0.8240  0.8240  0.8712  0.6259  0.6259  0.7762  0.7762  0.7561  0.6243  0.6243
  0.4473  0.4473  0.3829  0.3829  0.3077  0.3077  0.4486  0.4486  0.4699  0.3570
  0.3570  0.3767  0.3767  0.3272  0.3787  0.3701  0.4297

  free energy =  -0.143870027551E+04  energy without entropy=  -0.143865388333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    885(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.1347
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.1814: real time    2.1816
       DOS:  cpu time    0.0019: real time    0.5614
    --------------------------------------------
      LOOP:  cpu time    2.2442: real time    2.9026

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2060580E-04  (-0.4891839E-04)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7138307 magnetization 

  free energy =  -0.143870029612E+04  energy without entropy=  -0.143865404294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17505.90395-17053.49221-16927.12046   -98.59985  -202.45481   -24.99907
  Hartree  2271.88580  2698.29199  2765.15926   -62.87183  -183.88333   -51.24931
  E(xc)   -3992.48644 -3991.96798 -3991.02412     1.17683     2.04276     0.54642
  Local    2939.59911  2059.52651  1864.28295   163.60455   381.58719    73.07174
  n-local -2680.47708 -2680.47708 -2680.47708     0.00000     0.00000     0.00000
  augment  1410.28986  1410.28986  1410.28986     0.00000     0.00000     0.00000
  Kinetic 10504.36524 10496.86212 10507.22797    -7.10250    -4.50479     3.78514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.35893   -36.59826   -27.29310    -3.79281    -7.21299     1.15493
  in kB     -20.14500   -25.99787   -19.38788    -2.69425    -5.12381     0.82041
  external pressure =      -21.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.11 kB
  Total+kin.    -1.250     -11.270       3.176      -2.567      -1.839      -0.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.70029612 eV

  energy  without entropy=    -1438.65404294  energy(sigma->0) =    -1438.68487839
 
 d Force = 0.2223294E+00[ 0.808E-01, 0.364E+00]  d Energy = 0.2215848E+00 0.745E-03
 d Force = 0.1246570E+02[ 0.101E+02, 0.148E+02]  d Ewald  = 0.1246623E+02-0.526E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1461


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.700296  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.301609 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5383: real time    0.7821
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4639.50       4575.09

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3442: real time   17.0812


--------------------------------------- Iteration    886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1382
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7626: real time    3.7629
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8928: real time    3.9906

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1886788E+00  (-0.5841462E-02)
 number of electron     896.0000023 magnetization 
 augmentation part      199.7004546 magnetization 

  free energy =  -0.143888895434E+04  energy without entropy=  -0.143884413427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.9186
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5768: real time    3.5771
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7064: real time    4.5909

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9489557E-02  (-0.1016923E-01)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6991375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.2791  2.2029  2.0254  2.0254  1.7042  1.3652  1.3652  0.9724  0.9724  1.0070
  1.0070  0.9553  0.9553  0.6022  0.6022  0.8030  0.7497  0.7497  0.6713  0.6713
  0.5110  0.5110  0.4455  0.4455  0.2706  0.2706  0.3474  0.3474  0.4655  0.4655
  0.4217  0.4217  0.4056  0.4056  0.3324  0.3606  0.3606  0.3777  0.4091

  free energy =  -0.143889844389E+04  energy without entropy=  -0.143885348089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0761
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4212: real time    3.4215
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5611: real time    3.5913

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3569139E-03  (-0.5599267E-03)
 number of electron     896.0000023 magnetization 
 augmentation part      199.7001364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.3167  2.0817  2.0168  2.0168  1.5230  1.3150  1.3150  1.1222  1.1222  1.0167
  0.6253  0.6253  0.7762  0.7762  0.7138  0.7138  0.5136  0.5136  0.3555  0.3555
  0.4480  0.4480  0.5389  0.4577  0.4577  0.2915  0.2915  0.3594  0.3594  0.4787
  0.4323  0.3875  0.3730  0.3242  0.3242

  free energy =  -0.143889880081E+04  energy without entropy=  -0.143885370620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    886(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0700
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3359: real time    2.3361
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4079: real time    2.4343

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1833842E-04  (-0.6641953E-04)
 number of electron     896.0000023 magnetization 
 augmentation part      199.7001364 magnetization 

  free energy =  -0.143889881915E+04  energy without entropy=  -0.143885360192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17495.44345-17068.56533-16934.47970  -106.16834  -219.45770   -29.18343
  Hartree  2280.43592  2687.13424  2756.50718   -70.07074  -194.93682   -53.24125
  E(xc)   -3992.21912 -3991.71339 -3990.67377     1.18181     1.88499     0.61972
  Local    2919.86041  2084.92409  1879.31485   178.37993   409.69374    78.68470
  n-local -2679.68974 -2679.68974 -2679.68974     0.00000     0.00000     0.00000
  augment  1410.34581  1410.34581  1410.34581     0.00000     0.00000     0.00000
  Kinetic 10503.78295 10495.49300 10505.60403    -7.21593    -4.31130     4.09351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.55871   -37.70280   -28.70282    -3.89327    -7.12709     0.97323
  in kB     -20.28691   -26.78250   -20.38929    -2.76562    -5.06279     0.69134
  external pressure =      -22.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.76 kB
  Total+kin.    -1.656     -11.933       2.300      -2.618      -1.718      -0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.89881915 eV

  energy  without entropy=    -1438.85360192  energy(sigma->0) =    -1438.88374674
 
 d Force = 0.1993809E+00[ 0.594E-01, 0.339E+00]  d Energy = 0.1985230E+00 0.858E-03
 d Force = 0.1197137E+02[ 0.963E+01, 0.143E+02]  d Ewald  = 0.1197204E+02-0.669E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.898819  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.500132 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5349: real time    0.6445
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4640.62       4577.34

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5411: real time   16.7811


--------------------------------------- Iteration    887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0717
    SETDIJ:  cpu time    0.0250: real time    0.0268
     EDDAV:  cpu time    3.7261: real time    3.7264
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8551: real time    3.8889

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1672899E+00  (-0.5003420E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.6912566 magnetization 

  free energy =  -0.143906609067E+04  energy without entropy=  -0.143902285274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0700
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5759: real time    3.5762
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7122: real time    3.7392

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8215050E-02  (-0.8875425E-02)
 number of electron     896.0000200 magnetization 
 augmentation part      199.6886694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.3994  2.0886  2.0485  2.0485  1.5390  1.3242  1.3242  1.1697  1.1697  0.9392
  0.9392  0.7423  0.7423  0.7681  0.7169  0.7169  0.5517  0.5517  0.4855  0.4855
  0.4419  0.4419  0.3158  0.3158  0.2637  0.2637  0.5481  0.4220  0.4220  0.4664
  0.4664  0.4851  0.3397  0.3397  0.4117  0.4117  0.4172

  free energy =  -0.143907430572E+04  energy without entropy=  -0.143903133567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0738
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4204: real time    3.4207
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5506: real time    3.5882

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3540054E-03  (-0.4945077E-03)
 number of electron     896.0000200 magnetization 
 augmentation part      199.6879536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.3986  2.1773  2.0364  2.0364  1.5892  1.2997  1.2997  1.1626  1.1626  0.9809
  0.8058  0.8058  0.9129  0.7655  0.7186  0.7186  0.5890  0.5890  0.5115  0.5115
  0.4465  0.4465  0.3105  0.3105  0.2631  0.2631  0.4688  0.4688  0.4847  0.4847
  0.3807  0.3807  0.4874  0.3395  0.3525  0.4228  0.4228  0.4444

  free energy =  -0.143907465973E+04  energy without entropy=  -0.143903166540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    887(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0799
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2159: real time    2.2161
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2793: real time    2.3236

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1417700E-04  (-0.5314379E-04)
 number of electron     896.0000200 magnetization 
 augmentation part      199.6879536 magnetization 

  free energy =  -0.143907467391E+04  energy without entropy=  -0.143903173232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0635: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17484.19128-17082.53168-16943.09579  -114.45454  -237.02559   -34.18522
  Hartree  2289.85898  2676.26486  2746.86525   -78.02033  -206.46577   -55.89867
  E(xc)   -3991.97071 -3991.49090 -3990.32978     1.16573     1.71156     0.69869
  Local    2898.52833  2109.06208  1896.65049   194.71975   438.98304    85.88262
  n-local -2678.99079 -2678.99079 -2678.99079     0.00000     0.00000     0.00000
  augment  1410.41315  1410.41315  1410.41315     0.00000     0.00000     0.00000
  Kinetic 10503.30292 10494.31118 10503.98249    -7.26573    -4.13623     4.32163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.68087   -38.59358   -30.13646    -3.85512    -6.93298     0.81905
  in kB     -20.37369   -27.41526   -21.40768    -2.73852    -4.92490     0.58182
  external pressure =      -23.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -4.35 kB
  Total+kin.    -1.979     -12.424       1.360      -2.594      -1.539      -0.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.07467391 eV

  energy  without entropy=    -1439.03173232  energy(sigma->0) =    -1439.06036004
 
 d Force = 0.1768505E+00[ 0.385E-01, 0.315E+00]  d Energy = 0.1758548E+00 0.996E-03
 d Force = 0.1132969E+02[ 0.896E+01, 0.137E+02]  d Ewald  = 0.1133047E+02-0.781E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.074674  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.675986 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5418: real time    0.6400
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4637.11       4580.44

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3656: real time   15.6911


--------------------------------------- Iteration    888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7610: real time    3.7613
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8923: real time    3.9221

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1456709E+00  (-0.5067471E-02)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6814058 magnetization 

  free energy =  -0.143922033059E+04  energy without entropy=  -0.143918183947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1104
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6245: real time    3.6248
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.8300

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8245691E-02  (-0.8909241E-02)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6784454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.1965  2.1836  1.9109  1.8930  1.4978  1.4978  1.2159  1.0584  1.0584  0.8673
  0.8192  0.8192  0.6378  0.6378  0.6710  0.6710  0.4783  0.4783  0.5497  0.5497
  0.2992  0.2992  0.4529  0.4529  0.5088  0.3665  0.3665  0.4578  0.4578  0.3211
  0.3211  0.3851  0.3851  0.4123  0.3575

  free energy =  -0.143922857628E+04  energy without entropy=  -0.143919002642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0798
    SETDIJ:  cpu time    0.0245: real time    0.0245
     EDDAV:  cpu time    3.3528: real time    3.3566
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4865: real time    3.5335

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3238885E-03  (-0.4591147E-03)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6777126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1831  2.1155  1.9958  1.9057  1.5004  1.5004  1.2194  1.0487  1.0487  0.9704
  0.8581  0.8581  0.6432  0.6432  0.7830  0.6346  0.6346  0.4669  0.4669  0.5404
  0.5404  0.3027  0.3027  0.4277  0.4277  0.5159  0.4548  0.4548  0.3731  0.3731
  0.3206  0.3371  0.3371  0.4426  0.4013  0.4013

  free energy =  -0.143922890017E+04  energy without entropy=  -0.143919023139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    888(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0868
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    2.1173: real time    2.1175
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1825: real time    2.2318

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2152781E-04  (-0.5121383E-04)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6777126 magnetization 

  free energy =  -0.143922892170E+04  energy without entropy=  -0.143919041525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0629: real time    0.0629
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17472.20807-17095.30046-16952.86748  -123.44515  -255.13671   -39.95357
  Hartree  2299.94929  2666.05180  2736.59004   -86.64823  -218.60658   -58.90412
  E(xc)   -3991.75182 -3991.30420 -3989.99762     1.13026     1.52665     0.78162
  Local    2875.81194  2131.43321  1915.85273   212.53644   469.54245    94.27155
  n-local -2678.32531 -2678.32531 -2678.32531     0.00000     0.00000     0.00000
  augment  1410.47983  1410.47983  1410.47983     0.00000     0.00000     0.00000
  Kinetic 10502.92026 10493.27590 10502.35241    -7.23058    -4.00802     4.47447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.75537   -39.32071   -31.54689    -3.65726    -6.68221     0.66995
  in kB     -20.42661   -27.93179   -22.40959    -2.59796    -4.74676     0.47590
  external pressure =      -23.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.88 kB
  Total+kin.    -2.238     -12.783       0.390      -2.480      -1.341      -0.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.22892170 eV

  energy  without entropy=    -1439.19041525  energy(sigma->0) =    -1439.21608622
 
 d Force = 0.1551735E+00[ 0.186E-01, 0.292E+00]  d Energy = 0.1542478E+00 0.926E-03
 d Force = 0.1055644E+02[ 0.817E+01, 0.129E+02]  d Ewald  = 0.1055731E+02-0.867E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.228922  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.830234 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5335: real time    0.5913
    FEWALD:  cpu time    0.0077: real time    0.0129

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4635.14       4581.42

    ORTHCH:  cpu time    0.2515: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.2614: real time   15.6262


--------------------------------------- Iteration    889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0802
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7137: real time    3.7141
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8471: real time    3.8851

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1259100E+00  (-0.4617479E-02)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6714406 magnetization 

  free energy =  -0.143935481017E+04  energy without entropy=  -0.143932321226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0706
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.5638: real time    3.5642
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6959: real time    3.7305

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7589557E-02  (-0.8231765E-02)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6670078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.2336  2.0923  2.0923  1.8235  1.5655  1.5655  1.3028  1.2163  1.2163  0.9015
  0.9015  0.9105  0.8357  0.6442  0.6442  0.6385  0.6385  0.4710  0.4710  0.6057
  0.6057  0.2741  0.2741  0.4859  0.4859  0.3568  0.3568  0.4539  0.4539  0.3231
  0.3231  0.4631  0.4631  0.4218  0.4218  0.3895  0.3895  0.4133

  free energy =  -0.143936239972E+04  energy without entropy=  -0.143933086327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0715
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.3079: real time    3.3083
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0605
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4475: real time    3.4764

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2806212E-03  (-0.4325325E-03)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6681071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2881  2.1569  2.1569  1.8327  1.5757  1.5757  1.3296  1.2539  1.2539  0.8637
  0.8637  0.8964  0.8964  0.6483  0.6483  0.7785  0.6631  0.6631  0.4651  0.4651
  0.4996  0.4996  0.2647  0.2647  0.5982  0.3972  0.3972  0.3419  0.3419  0.5209
  0.3215  0.3215  0.4595  0.4595  0.4354  0.4354  0.4058  0.4058  0.3960

  free energy =  -0.143936268035E+04  energy without entropy=  -0.143933111875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    889(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0780
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    2.1238: real time    2.1241
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1986: real time    2.2296

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2663878E-04  (-0.4335449E-04)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6681071 magnetization 

  free energy =  -0.143936270698E+04  energy without entropy=  -0.143933112727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5548: real time    0.5552
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17459.55673-17106.81450-16963.67529  -133.10444  -273.76763   -46.42500
  Hartree  2310.28587  2656.93820  2726.09228   -95.72656  -231.20657   -62.45415
  E(xc)   -3991.55565 -3991.14592 -3989.68496     1.07272     1.33038     0.86458
  Local    2852.22969  2151.52457  1936.39639   231.47391   501.19148   103.98660
  n-local -2677.69697 -2677.69697 -2677.69697     0.00000     0.00000     0.00000
  augment  1410.54503  1410.54503  1410.54503     0.00000     0.00000     0.00000
  Kinetic 10502.60526 10492.39916 10500.79543    -7.07929    -3.91761     4.54698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.77498   -39.88190   -32.85956    -3.36366    -6.36995     0.51901
  in kB     -20.44054   -28.33044   -23.34206    -2.38941    -4.52494     0.36868
  external pressure =      -24.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -5.33 kB
  Total+kin.    -2.427     -13.010      -0.554      -2.321      -1.120      -0.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36270698 eV

  energy  without entropy=    -1439.33112727  energy(sigma->0) =    -1439.35218041
 
 d Force = 0.1345652E+00[-0.477E-03, 0.270E+00]  d Energy = 0.1337853E+00 0.780E-03
 d Force = 0.9669463E+01[ 0.726E+01, 0.121E+02]  d Ewald  = 0.9670381E+01-0.918E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1277


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.362707  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.964020 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5181: real time    0.6054
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4635.70       4588.45

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.1215: real time   15.4426


--------------------------------------- Iteration    890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0787
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    3.7001: real time    3.7005
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8300: real time    3.8712

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1063039E+00  (-0.4213800E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6621504 magnetization 

  free energy =  -0.143946898426E+04  energy without entropy=  -0.143944654882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0671
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5722: real time    3.5727
       DOS:  cpu time    0.0020: real time    0.0042
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0072: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    3.7136: real time    3.7401

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7441741E-02  (-0.8123367E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6573503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.2211  2.1794  1.8368  1.6436  1.6436  1.2140  1.2140  1.2099  0.9114  0.9114
  0.6326  0.6326  0.8055  0.7642  0.7642  0.5614  0.5614  0.4469  0.4469  0.4817
  0.4817  0.2985  0.2985  0.2708  0.5520  0.5520  0.5472  0.3103  0.3673  0.3673
  0.4019  0.4019  0.4428  0.4428  0.4171  0.4171

  free energy =  -0.143947642601E+04  energy without entropy=  -0.143945399962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0631: real time    0.0998
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2667: real time    3.2672
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4258: real time    3.4633

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3025792E-03  (-0.4113543E-03)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6592877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.2190  2.2190  1.8827  1.6218  1.6218  1.2110  1.1851  1.1851  1.1011  1.1011
  0.8219  0.8219  0.6363  0.6363  0.7132  0.5615  0.5615  0.4378  0.4378  0.4842
  0.4842  0.3047  0.3047  0.2642  0.5557  0.5557  0.3096  0.3664  0.3664  0.5136
  0.5136  0.5106  0.3798  0.3798  0.4420  0.4420  0.4057

  free energy =  -0.143947672859E+04  energy without entropy=  -0.143945443292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    890(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0770
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2065: real time    2.2068
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2808: real time    2.3117

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2546577E-04  (-0.4828721E-04)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6592877 magnetization 

  free energy =  -0.143947675405E+04  energy without entropy=  -0.143945445474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0566
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5612: real time    0.5613
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17446.30450-17117.04562-16975.38287  -143.37304  -292.88785   -53.52331
  Hartree  2321.13201  2648.60860  2714.96928  -105.50687  -244.15064   -66.34894
  E(xc)   -3991.39183 -3991.01568 -3989.39633     0.99481     1.12298     0.94776
  Local    2827.54454  2169.60791  1958.53288   251.74955   533.74284   114.75329
  n-local -2677.06800 -2677.06800 -2677.06800     0.00000     0.00000     0.00000
  augment  1410.60561  1410.60561  1410.60561     0.00000     0.00000     0.00000
  Kinetic 10502.36471 10491.63483 10499.29507    -6.79700    -3.86130     4.55337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.74894   -40.30384   -34.07584    -2.93254    -6.03397     0.38216
  in kB     -20.42205   -28.63017   -24.20605    -2.08316    -4.28628     0.27147
  external pressure =      -24.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.72 kB
  Total+kin.    -2.550     -13.129      -1.472      -2.083      -0.903      -0.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.47675405 eV

  energy  without entropy=    -1439.45445474  energy(sigma->0) =    -1439.46932095
 
 d Force = 0.1144614E+00[-0.196E-01, 0.248E+00]  d Energy = 0.1140471E+00 0.414E-03
 d Force = 0.8685591E+01[ 0.626E+01, 0.111E+02]  d Ewald  = 0.8686510E+01-0.919E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.476754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.078067 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5240: real time    0.5906
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4630.92       4587.33

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.1810: real time   15.4929


--------------------------------------- Iteration    891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0786
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6923: real time    3.6927
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8196: real time    3.8660

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8632870E-01  (-0.4465108E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6541829 magnetization 

  free energy =  -0.143956305728E+04  energy without entropy=  -0.143955133923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0794
    SETDIJ:  cpu time    0.0240: real time    0.0303
     EDDAV:  cpu time    3.5444: real time    3.5456
       DOS:  cpu time    0.0022: real time    0.0041
    CHARGE:  cpu time    0.0584: real time    0.0679
    MIXING:  cpu time    0.0078: real time    0.0255
    --------------------------------------------
      LOOP:  cpu time    3.6772: real time    3.7517

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8026484E-02  (-0.8671707E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6534614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2398  2.0608  2.0608  1.6170  1.6170  1.3116  1.2376  1.2376  1.2545  1.2545
  0.8629  0.8629  0.6294  0.6294  0.7032  0.6663  0.6663  0.5599  0.5599  0.2893
  0.2893  0.2521  0.4464  0.4464  0.2984  0.4721  0.4721  0.5142  0.5142  0.5405
  0.3767  0.3767  0.4129  0.4129  0.4577  0.4577  0.4635  0.3954  0.3954

  free energy =  -0.143957108377E+04  energy without entropy=  -0.143955926886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0750: real time    0.0941
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.3725: real time    3.3730
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5434: real time    3.5657

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3102829E-03  (-0.4546390E-03)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6528949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.2344  2.2344  1.8509  1.6643  1.6643  1.4246  1.2324  1.2324  0.8722  0.8722
  0.8756  0.6468  0.6468  0.6872  0.6872  0.5015  0.5015  0.6352  0.4169  0.4169
  0.3910  0.3910  0.2827  0.2827  0.3578  0.3578  0.5325  0.5325  0.3962  0.3962
  0.4724  0.4724  0.3531  0.3805  0.4368

  free energy =  -0.143957139405E+04  energy without entropy=  -0.143955962957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    891(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0816
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1884: real time    2.1886
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2510: real time    2.2971

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3167454E-04  (-0.4957731E-04)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6528949 magnetization 

  free energy =  -0.143957142573E+04  energy without entropy=  -0.143955966428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5583: real time    0.5603
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17432.52132-17125.99488-16987.84124  -154.16605  -312.45838   -61.16369
  Hartree  2332.62114  2640.80284  2703.75135  -115.60311  -257.70787   -70.82768
  E(xc)   -3991.25644 -3990.91447 -3989.14079     0.89561     0.90278     1.02691
  Local    2801.74325  2186.01035  1981.63457   272.84417   567.41653   126.71859
  n-local -2676.47302 -2676.47302 -2676.47302     0.00000     0.00000     0.00000
  augment  1410.66779  1410.66779  1410.66779     0.00000     0.00000     0.00000
  Kinetic 10502.11866 10490.98717 10497.90217    -6.37093    -3.80107     4.50561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.73141   -40.54570   -35.13065    -2.40031    -5.64802     0.25974
  in kB     -20.40960   -28.80197   -24.95534    -1.70508    -4.01212     0.18451
  external pressure =      -24.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.02 kB
  Total+kin.    -2.645     -13.114      -2.315      -1.790      -0.669      -0.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.57142573 eV

  energy  without entropy=    -1439.55966428  energy(sigma->0) =    -1439.56750524
 
 d Force = 0.9494225E-01[-0.377E-01, 0.228E+00]  d Energy = 0.9467167E-01 0.271E-03
 d Force = 0.7623304E+01[ 0.519E+01, 0.101E+02]  d Ewald  = 0.7624196E+01-0.891E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.571426  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.172738 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5247: real time    0.5822
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4632.89       4587.05

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2235: real time   15.5816


--------------------------------------- Iteration    892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7051: real time    3.7055
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0607: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8336: real time    3.8599

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6593066E-01  (-0.4776949E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6502395 magnetization 

  free energy =  -0.143963732472E+04  energy without entropy=  -0.143963635359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0691
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5631: real time    3.5635
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7056: real time    3.7281

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8691320E-02  (-0.9328748E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6455209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.2154  2.2154  1.9057  1.7511  1.7511  1.2893  1.2477  1.2477  1.0365  1.0365
  0.6800  0.6800  0.8046  0.6946  0.6946  0.7217  0.5366  0.5366  0.4756  0.4756
  0.3761  0.3761  0.2742  0.2742  0.4003  0.4003  0.5583  0.3555  0.3555  0.4112
  0.4112  0.5127  0.4886  0.4886  0.4136  0.4136  0.4320

  free energy =  -0.143964601603E+04  energy without entropy=  -0.143964498687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0766
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3956: real time    3.3960
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.5686

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3211219E-03  (-0.4818004E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6457450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.2298  2.2298  1.9022  1.7964  1.7964  1.2923  1.2923  1.2516  1.0459  1.0459
  0.7347  0.7347  0.8115  0.7315  0.7315  0.5394  0.5394  0.6941  0.3942  0.3942
  0.6031  0.4664  0.4664  0.2775  0.2775  0.4246  0.4246  0.3617  0.3617  0.4073
  0.4073  0.4891  0.4891  0.4778  0.3550  0.3950  0.3950  0.4314

  free energy =  -0.143964633716E+04  energy without entropy=  -0.143964532461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    892(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0668: real time    0.0845
    SETDIJ:  cpu time    0.0245: real time    0.0264
     EDDAV:  cpu time    2.1389: real time    2.1392
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2323: real time    2.2524

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2291566E-04  (-0.5056466E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6457450 magnetization 

  free energy =  -0.143964636007E+04  energy without entropy=  -0.143964532864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5603: real time    0.5604
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17418.28059-17133.69179-17000.88733  -165.37415  -332.42884   -69.25389
  Hartree  2344.22554  2634.26127  2692.35112  -126.03548  -271.65236   -75.53877
  E(xc)   -3991.15776 -3990.84365 -3988.92238     0.78206     0.67468     1.10279
  Local    2775.33649  2199.87860  2005.56556   294.65324   601.92940   139.41784
  n-local -2675.81977 -2675.81977 -2675.81977     0.00000     0.00000     0.00000
  augment  1410.70144  1410.70144  1410.70144     0.00000     0.00000     0.00000
  Kinetic 10501.89291 10490.44827 10496.58476    -5.84005    -3.76274     4.40582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.73323   -40.69710   -36.05808    -1.81438    -5.23987     0.13379
  in kB     -20.41089   -28.90952   -25.61415    -1.28886    -3.72218     0.09504
  external pressure =      -24.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.29 kB
  Total+kin.    -2.721     -13.032      -3.103      -1.474      -0.436      -0.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.64636007 eV

  energy  without entropy=    -1439.64532864  energy(sigma->0) =    -1439.64601626
 
 d Force = 0.7546540E-01[-0.569E-01, 0.208E+00]  d Energy = 0.7493435E-01 0.531E-03
 d Force = 0.6501336E+01[ 0.406E+01, 0.894E+01]  d Ewald  = 0.6502147E+01-0.811E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.646360  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.247673 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5192: real time    0.6433
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4631.20       4591.69

    ORTHCH:  cpu time    0.2498: real time    0.2499
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.2311: real time   15.5539


--------------------------------------- Iteration    893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0921
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6743: real time    3.6747
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8012: real time    3.8578

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4568257E-01  (-0.4401072E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6402373 magnetization 

  free energy =  -0.143969201973E+04  energy without entropy=  -0.143970030486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0680
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6022: real time    3.6025
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7297: real time    3.7632

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8229601E-02  (-0.8804590E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6372269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.3203  2.2397  2.0517  1.7190  1.7190  1.2917  1.2917  0.9948  0.9948  0.8362
  0.8362  0.7763  0.7763  0.6796  0.6796  0.5266  0.5266  0.5163  0.5163  0.4591
  0.4591  0.3742  0.3742  0.4688  0.4688  0.4241  0.4241  0.3030  0.3030  0.4585
  0.3537  0.3537  0.3606  0.3606  0.3725

  free energy =  -0.143970024933E+04  energy without entropy=  -0.143970859565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0715
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3072: real time    3.3075
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4464: real time    3.4729

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3167758E-03  (-0.4567755E-03)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6376265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.2970  2.2439  1.9834  1.7289  1.7289  1.3385  1.1158  1.1158  1.0380  0.7286
  0.7286  0.8446  0.8446  0.7949  0.7949  0.5375  0.5375  0.4123  0.4123  0.5014
  0.5014  0.3858  0.3858  0.4562  0.4562  0.4848  0.4848  0.3117  0.3117  0.4401
  0.3871  0.3871  0.3509  0.3509  0.3737  0.3435

  free energy =  -0.143970056611E+04  energy without entropy=  -0.143970882060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    893(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0750
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1627: real time    2.1629
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2350: real time    2.2651

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2457040E-04  (-0.4989175E-04)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6376265 magnetization 

  free energy =  -0.143970059068E+04  energy without entropy=  -0.143970891080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5539: real time    0.5541
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.65641-17140.19077-17014.35382  -176.86517  -352.73629   -77.69768
  Hartree  2356.24506  2628.46031  2680.93246  -136.65655  -285.95031   -80.57253
  E(xc)   -3991.09454 -3990.80146 -3988.74990     0.65545     0.43698     1.17370
  Local    2748.13797  2211.83913  2030.02254   316.90499   637.11429   152.85170
  n-local -2675.10155 -2675.10155 -2675.10155     0.00000     0.00000     0.00000
  augment  1410.71403  1410.71403  1410.71403     0.00000     0.00000     0.00000
  Kinetic 10501.62630 10489.98646 10495.38121    -5.22177    -3.69806     4.28417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.76062   -40.72534   -36.78651    -1.18305    -4.83340     0.03937
  in kB     -20.43034   -28.92958   -26.13160    -0.84039    -3.43344     0.02796
  external pressure =      -25.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.48 kB
  Total+kin.    -2.783     -12.863      -3.781      -1.138      -0.219      -0.826


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.70059068 eV

  energy  without entropy=    -1439.70891080  energy(sigma->0) =    -1439.70336405
 
 d Force = 0.5468661E-01[-0.778E-01, 0.187E+00]  d Energy = 0.5423060E-01 0.456E-03
 d Force = 0.5339987E+01[ 0.290E+01, 0.778E+01]  d Ewald  = 0.5340703E+01-0.716E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1336


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.700591  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.301903 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5360: real time    0.6783
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4629.94       4592.81

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.1621: real time   15.5810


--------------------------------------- Iteration    894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0673
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7704: real time    3.7707
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8991: real time    3.9277

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2274934E-01  (-0.4840988E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.6321969 magnetization 

  free energy =  -0.143972331545E+04  energy without entropy=  -0.143973821840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0843
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6262: real time    3.6265
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7572: real time    3.8056

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8883623E-02  (-0.9504652E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.6311466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.3118  2.1722  2.1722  1.7432  1.7432  1.3189  1.0724  1.0618  1.0618  0.9434
  0.9434  0.7994  0.7994  0.7891  0.7891  0.6315  0.5165  0.5165  0.4658  0.4658
  0.4992  0.4992  0.5383  0.5383  0.3650  0.3650  0.4571  0.4571  0.2851  0.3128
  0.3128  0.3604  0.3604  0.4698  0.4353  0.4353  0.3691  0.3513

  free energy =  -0.143973219907E+04  energy without entropy=  -0.143974707263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0783
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3474: real time    3.3477
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4768: real time    3.5214

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4080475E-03  (-0.5000453E-03)
 number of electron     896.0000209 magnetization 
 augmentation part      199.6316433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.2698  2.2034  2.2034  1.7541  1.7541  1.3239  1.1404  1.1404  1.0724  1.0724
  0.9523  0.7630  0.7630  0.7410  0.7410  0.6814  0.6814  0.5579  0.5579  0.4484
  0.4484  0.4748  0.4748  0.3628  0.3628  0.4693  0.4693  0.5331  0.2820  0.2820
  0.3479  0.3479  0.4695  0.4411  0.4411  0.3380  0.3938  0.3938  0.3705

  free energy =  -0.143973260712E+04  energy without entropy=  -0.143974746131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    894(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0760
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2581: real time    2.2583
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3344: real time    2.3615

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3044264E-04  (-0.5495852E-04)
 number of electron     896.0000209 magnetization 
 augmentation part      199.6316433 magnetization 

  free energy =  -0.143973263756E+04  energy without entropy=  -0.143974742230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17388.72459-17145.56954-17028.06765  -188.48631  -373.30365   -86.39714
  Hartree  2368.15537  2623.67936  2669.57903  -147.39552  -300.29343   -85.95334
  E(xc)   -3991.05292 -3990.77630 -3988.60992     0.51897     0.18945     1.23844
  Local    2720.77445  2221.64518  2054.77119   339.35465   672.54339   166.95355
  n-local -2674.35195 -2674.35195 -2674.35195     0.00000     0.00000     0.00000
  augment  1410.74104  1410.74104  1410.74104     0.00000     0.00000     0.00000
  Kinetic 10501.33745 10489.66136 10494.31901    -4.54893    -3.61005     4.14576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.75264   -40.60233   -37.25073    -0.55715    -4.47429    -0.01274
  in kB     -20.42467   -28.84220   -26.46136    -0.39577    -3.17835    -0.00905
  external pressure =      -25.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.56 kB
  Total+kin.    -2.789     -12.592      -4.299      -0.814      -0.046      -0.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.73263756 eV

  energy  without entropy=    -1439.74742230  energy(sigma->0) =    -1439.73756581
 
 d Force = 0.3234176E-01[-0.100E+00, 0.165E+00]  d Energy = 0.3204688E-01 0.295E-03
 d Force = 0.4160505E+01[ 0.173E+01, 0.660E+01]  d Ewald  = 0.4161065E+01-0.561E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.732638  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.333950 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5353: real time    0.6130
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4627.69       4593.23

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4212: real time   15.7344


--------------------------------------- Iteration    895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8328: real time    3.8331
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9630: real time    3.9891

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.7323988E-03  (-0.5680979E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6300992 magnetization 

  free energy =  -0.143973187472E+04  energy without entropy=  -0.143974850685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0776
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5639: real time    3.5642
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7015: real time    3.7356

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8760809E-02  (-0.9402124E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6252926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1355  2.1355  2.1214  1.6231  1.4919  1.4919  1.4030  1.1632  1.1632  0.8586
  0.7583  0.7583  0.6522  0.6522  0.6680  0.6680  0.5234  0.5234  0.4706  0.4706
  0.4772  0.4772  0.3501  0.3501  0.5329  0.2844  0.2844  0.3509  0.3509  0.4775
  0.4775  0.3566  0.3566  0.4099  0.4099  0.4320

  free energy =  -0.143974063553E+04  energy without entropy=  -0.143975749716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0785
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3770: real time    3.3774
       DOS:  cpu time    0.0022: real time    0.0039
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5075: real time    3.5519

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3968840E-03  (-0.5139168E-03)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6265377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1769  2.1769  2.0792  1.6276  1.4740  1.4740  1.3271  1.1276  1.1276  1.1372
  0.6463  0.6463  0.7843  0.7843  0.5571  0.5571  0.6299  0.6299  0.6388  0.4681
  0.4681  0.3489  0.3489  0.2559  0.4767  0.4767  0.4880  0.4880  0.4339  0.4339
  0.3420  0.3420  0.3048  0.4202  0.3850  0.3850  0.3421

  free energy =  -0.143974103241E+04  energy without entropy=  -0.143975788497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    895(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0717
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2860: real time    2.2862
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3485: real time    2.3854

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3359250E-04  (-0.5701195E-04)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6265377 magnetization 

  free energy =  -0.143974106600E+04  energy without entropy=  -0.143975792092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.2064: real time    0.2064
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17373.56636-17149.92423-17041.85659  -200.06856  -394.03934   -95.25618
  Hartree  2380.40583  2619.57732  2658.25734  -157.93881  -314.91189   -91.38094
  E(xc)   -3991.03389 -3990.77026 -3988.50691     0.37717    -0.06249     1.29452
  Local    2692.86821  2229.75344  2079.67229   361.51286   708.38109   181.27539
  n-local -2673.54786 -2673.54786 -2673.54786     0.00000     0.00000     0.00000
  augment  1410.76998  1410.76998  1410.76998     0.00000     0.00000     0.00000
  Kinetic 10501.01681 10489.44893 10493.39846    -3.86473    -3.49873     4.01736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.71876   -40.32417   -37.44477     0.01792    -4.13136    -0.04986
  in kB     -20.40061   -28.64460   -26.59920     0.01273    -2.93475    -0.03542
  external pressure =      -25.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.54 kB
  Total+kin.    -2.746     -12.219      -4.647      -0.531       0.109      -0.855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.74106600 eV

  energy  without entropy=    -1439.75792092  energy(sigma->0) =    -1439.74668431
 
 d Force = 0.8590455E-02[-0.124E+00, 0.142E+00]  d Energy = 0.8428444E-02 0.162E-03
 d Force = 0.2985089E+01[ 0.560E+00, 0.541E+01]  d Ewald  = 0.2985511E+01-0.422E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.741066  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.342379 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5503: real time    0.6146
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4626.00       4596.19

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5011: real time   15.8074


--------------------------------------- Iteration    896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7990: real time    3.7993
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9295: real time    3.9576

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2670436E-01  (-0.6479227E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6249616 magnetization 

  free energy =  -0.143971432805E+04  energy without entropy=  -0.143972793770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1010
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5833: real time    3.5857
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7144: real time    3.7815

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9532982E-02  (-0.1014107E-01)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6217100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.1794  2.1794  2.0764  1.6613  1.5401  1.5401  1.3279  1.3279  1.0441  1.0441
  0.8681  0.8681  0.7316  0.7316  0.6541  0.6541  0.6956  0.5151  0.5151  0.6144
  0.4633  0.4633  0.4355  0.4355  0.3554  0.3554  0.5202  0.5202  0.4755  0.4755
  0.3617  0.3617  0.2672  0.2911  0.3036  0.4226  0.3695  0.3695  0.3576

  free energy =  -0.143972386104E+04  energy without entropy=  -0.143973741062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0785
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3992: real time    3.3995
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5426: real time    3.5715

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3889263E-03  (-0.5168134E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6232519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1451  2.1451  1.8372  1.7199  1.5073  1.5073  1.2371  1.0225  1.0225  0.8639
  0.8639  0.9866  0.4980  0.4980  0.6361  0.6361  0.6294  0.6294  0.4574  0.4574
  0.5449  0.5449  0.2322  0.3571  0.3571  0.2963  0.2963  0.3808  0.3808  0.4402
  0.4402  0.3665  0.3931  0.3931  0.4337

  free energy =  -0.143972424996E+04  energy without entropy=  -0.143973780020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    896(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0677
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3262: real time    2.3264
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3970: real time    2.4224

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3640116E-04  (-0.5829925E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6232519 magnetization 

  free energy =  -0.143972428636E+04  energy without entropy=  -0.143973790977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.26035-17153.36869-17055.55206  -211.42956  -414.83865  -104.18325
  Hartree  2392.71664  2616.18702  2647.03804  -168.34117  -329.75672   -97.04558
  E(xc)   -3991.03145 -3990.77392 -3988.43542     0.23353    -0.31531     1.34280
  Local    2664.79701  2236.25035  2104.51770   383.27828   744.47475   195.90433
  n-local -2672.71835 -2672.71835 -2672.71835     0.00000     0.00000     0.00000
  augment  1410.81052  1410.81052  1410.81052     0.00000     0.00000     0.00000
  Kinetic 10500.71276 10489.34953 10492.63709    -3.18802    -3.39518     3.91502
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.60469   -39.89502   -37.33394     0.55307    -3.83111    -0.06668
  in kB     -20.31958   -28.33975   -26.52047     0.39287    -2.72146    -0.04737
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.39 kB
  Total+kin.    -2.619     -11.751      -4.796      -0.279       0.229      -0.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.72428636 eV

  energy  without entropy=    -1439.73790977  energy(sigma->0) =    -1439.72882750
 
 d Force =-0.1653012E-01[-0.150E+00, 0.117E+00]  d Energy =-0.1677964E-01 0.250E-03
 d Force = 0.1833602E+01[-0.577E+00, 0.424E+01]  d Ewald  = 0.1833885E+01-0.284E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.724286  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.325599 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5373: real time    0.6133
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4628.11       4594.08

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5483: real time   15.8547


--------------------------------------- Iteration    897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1195
    SETDIJ:  cpu time    0.0258: real time    0.0271
     EDDAV:  cpu time    3.8069: real time    3.8072
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0601
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9349: real time    4.0195

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5255535E-01  (-0.6367254E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6244068 magnetization 

  free energy =  -0.143967169461E+04  energy without entropy=  -0.143967599612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0753
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6125: real time    3.6128
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7574: real time    3.7817

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9168637E-02  (-0.9846422E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6186367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1722  2.1722  1.8729  1.6273  1.6273  1.5239  1.5239  1.0831  1.0831  0.9758
  0.7586  0.7586  0.8745  0.6002  0.6002  0.6415  0.6415  0.4861  0.4861  0.6366
  0.6366  0.2308  0.4412  0.4412  0.3600  0.3600  0.3083  0.3083  0.3935  0.3935
  0.3399  0.4473  0.4473  0.4247  0.4247  0.3746  0.3804

  free energy =  -0.143968086325E+04  energy without entropy=  -0.143968526899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4223: real time    3.4227
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5617: real time    3.5863

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4159079E-03  (-0.5001273E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6195837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.1813  2.1813  1.8720  1.5931  1.5931  1.5648  1.5648  1.1351  1.1351  0.9967
  0.8672  0.6692  0.6692  0.7069  0.7069  0.6609  0.6609  0.4509  0.4509  0.4285
  0.4285  0.5709  0.5709  0.2266  0.3539  0.3539  0.4624  0.4624  0.2923  0.2923
  0.4750  0.4750  0.3624  0.3624  0.3929  0.3929  0.3926  0.3926

  free energy =  -0.143968127916E+04  energy without entropy=  -0.143968570228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    897(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0658
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2248: real time    2.2251
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2926: real time    2.3181

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3639251E-04  (-0.4940860E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6195837 magnetization 

  free energy =  -0.143968131555E+04  energy without entropy=  -0.143968576371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.88369-17156.02879-17068.99455  -222.38059  -435.58451  -113.09414
  Hartree  2405.22698  2613.69870  2636.24943  -178.42719  -344.48973  -102.66109
  E(xc)   -3991.05985 -3990.80453 -3988.41468     0.09073    -0.56483     1.38153
  Local    2636.48967  2241.04749  2128.78980   404.25078   780.32518   210.44131
  n-local -2671.79325 -2671.79325 -2671.79325     0.00000     0.00000     0.00000
  augment  1410.82720  1410.82720  1410.82720     0.00000     0.00000     0.00000
  Kinetic 10500.36756 10489.31162 10491.97804    -2.53395    -3.30969     3.85286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.45687   -39.37305   -36.98949     0.99979    -3.62358    -0.07953
  in kB     -20.21457   -27.96897   -26.27579     0.71021    -2.57404    -0.05650
  external pressure =      -24.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.15 kB
  Total+kin.    -2.442     -11.231      -4.790      -0.089       0.283      -0.813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.68131555 eV

  energy  without entropy=    -1439.68576371  energy(sigma->0) =    -1439.68279827
 
 d Force =-0.4267544E-01[-0.176E+00, 0.910E-01]  d Energy =-0.4297082E-01 0.295E-03
 d Force = 0.7256314E+00[-0.167E+01, 0.312E+01]  d Ewald  = 0.7257861E+00-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.681316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.282628 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5285: real time    0.6517
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4631.06       4590.28

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5103: real time   15.9056


--------------------------------------- Iteration    898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0720
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7726: real time    3.7729
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8997: real time    3.9351

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7943517E-01  (-0.6589752E-02)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6170553 magnetization 

  free energy =  -0.143960184399E+04  energy without entropy=  -0.143959187531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0749
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5847: real time    3.5851
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7234: real time    3.7547

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9015856E-02  (-0.9628928E-02)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6165035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.0775  2.0775  1.9062  1.6046  1.5231  1.5231  1.2452  1.2452  0.7073  0.7073
  0.8391  0.8230  0.8230  0.5534  0.5534  0.6485  0.6485  0.6514  0.4229  0.4229
  0.4551  0.4551  0.2732  0.2784  0.2784  0.3659  0.3659  0.4913  0.4913  0.3223
  0.4716  0.4005  0.4005  0.4202  0.4054

  free energy =  -0.143961085984E+04  energy without entropy=  -0.143960069045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0795
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3590: real time    3.3594
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5025: real time    3.5348

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4298577E-03  (-0.5263610E-03)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6161811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.0813  2.0392  2.0392  1.5938  1.5028  1.5028  1.3243  1.3243  0.8659  0.8659
  0.8425  0.6809  0.6809  0.5671  0.5671  0.6712  0.6712  0.4463  0.4463  0.6213
  0.4625  0.4625  0.4922  0.4922  0.2614  0.2882  0.2882  0.3588  0.3588  0.3270
  0.3630  0.3630  0.4831  0.4533  0.4184  0.4354

  free energy =  -0.143961128970E+04  energy without entropy=  -0.143960130506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    898(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0889
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2623: real time    2.2627
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3367: real time    2.3785

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3209847E-04  (-0.6101549E-04)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6161811 magnetization 

  free energy =  -0.143961132180E+04  energy without entropy=  -0.143960126668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.51194-17158.03764-17082.03354  -232.73239  -456.15118  -121.91041
  Hartree  2417.34126  2611.86090  2626.11307  -188.11768  -359.14114  -108.15867
  E(xc)   -3991.11450 -3990.84957 -3988.43405    -0.04461    -0.80665     1.41182
  Local    2608.60275  2244.53251  2152.12156   424.19232   815.86743   224.73415
  n-local -2670.90176 -2670.90176 -2670.90176     0.00000     0.00000     0.00000
  augment  1410.84380  1410.84380  1410.84380     0.00000     0.00000     0.00000
  Kinetic 10500.11364 10489.35177 10491.47096    -1.90867    -3.26702     3.84788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.25822   -38.83145   -36.45145     1.38898    -3.49857    -0.07522
  in kB     -20.07345   -27.58424   -25.89358     0.98667    -2.48524    -0.05343
  external pressure =      -24.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.86 kB
  Total+kin.    -2.207     -10.713      -4.654       0.063       0.281      -0.767


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.61132180 eV

  energy  without entropy=    -1439.60126668  energy(sigma->0) =    -1439.60797009
 
 d Force =-0.6973513E-01[-0.204E+00, 0.645E-01]  d Energy =-0.6999375E-01 0.259E-03
 d Force =-0.3241281E+00[-0.269E+01, 0.205E+01]  d Ewald  =-0.3240838E+00-0.443E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.611322  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.212634 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5321: real time    0.5900
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4630.78       4589.58

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4070: real time   15.6889


--------------------------------------- Iteration    899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0638
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8086: real time    3.8090
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9360: real time    3.9627

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1078049E+00  (-0.8118419E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6167525 magnetization 

  free energy =  -0.143950348481E+04  energy without entropy=  -0.143947505464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0723
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.5900: real time    3.5903
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7186: real time    3.7562

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9955082E-02  (-0.1054215E-01)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6137897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1407  2.1014  2.1014  1.6626  1.4587  1.4587  1.3666  1.3666  0.9611  0.9611
  0.8677  0.8677  0.6516  0.6516  0.5492  0.5492  0.6393  0.6393  0.6043  0.6043
  0.6330  0.4395  0.4395  0.3510  0.3510  0.2564  0.2600  0.5141  0.3026  0.3778
  0.3778  0.4109  0.4109  0.4785  0.3495  0.3941  0.4046  0.4046

  free energy =  -0.143951343989E+04  energy without entropy=  -0.143948523624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0720
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4075: real time    3.4079
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5493: real time    3.5734

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4530793E-03  (-0.5458098E-03)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6135461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1451  2.0997  2.0997  1.7637  1.4740  1.4740  1.3669  1.3669  1.0530  1.0530
  0.8449  0.8449  0.6163  0.6163  0.6961  0.6961  0.6247  0.6247  0.6340  0.6340
  0.6382  0.3893  0.3893  0.4635  0.4635  0.2439  0.2851  0.3557  0.3557  0.3051
  0.3324  0.3324  0.4063  0.4063  0.5035  0.4769  0.4097  0.4097  0.4422

  free energy =  -0.143951389297E+04  energy without entropy=  -0.143948562504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    899(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0759
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2840: real time    2.2843
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3461: real time    2.3876

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3389412E-04  (-0.6026615E-04)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6135461 magnetization 

  free energy =  -0.143951392687E+04  energy without entropy=  -0.143948569230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.21730-17159.53137-17094.53227  -242.30121  -476.40512  -130.56229
  Hartree  2429.35630  2610.74847  2616.42012  -197.09151  -373.56929  -113.76496
  E(xc)   -3991.19610 -3990.91102 -3988.49616    -0.17404    -1.03387     1.43176
  Local    2580.92528  2246.80079  2174.57945   442.57108   850.83818   238.92754
  n-local -2670.00365 -2670.00365 -2670.00365     0.00000     0.00000     0.00000
  augment  1410.84574  1410.84574  1410.84574     0.00000     0.00000     0.00000
  Kinetic 10499.95491 10489.42523 10491.09761    -1.30494    -3.30355     3.90192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.96630   -38.25728   -35.72065     1.69938    -3.47366    -0.06602
  in kB     -19.86609   -27.17637   -25.37446     1.20717    -2.46754    -0.04690
  external pressure =      -24.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.49 kB
  Total+kin.    -1.886     -10.190      -4.383       0.166       0.213      -0.708


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.51392687 eV

  energy  without entropy=    -1439.48569230  energy(sigma->0) =    -1439.50451535
 
 d Force =-0.9724219E-01[-0.231E+00, 0.370E-01]  d Energy =-0.9739493E-01 0.153E-03
 d Force =-0.1302513E+01[-0.365E+01, 0.104E+01]  d Ewald  =-0.1302541E+01 0.283E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.513927  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.115239 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5280: real time    0.6163
    FEWALD:  cpu time    0.0083: real time    0.0086

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4630.36       4589.58

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4970: real time   15.8165


--------------------------------------- Iteration    900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0740
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.8191: real time    3.8194
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9473: real time    3.9847

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1355768E+00  (-0.9189520E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6137793 magnetization 

  free energy =  -0.143937831621E+04  energy without entropy=  -0.143933046969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0671
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5873: real time    3.5877
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7248: real time    3.7470

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1034991E-01  (-0.1096411E-01)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6126462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1649  1.9960  1.9960  1.8691  1.4170  1.4170  1.3985  1.1162  1.1162  0.9431
  0.8062  0.8062  0.5902  0.5902  0.6272  0.6272  0.6737  0.6737  0.5187  0.5187
  0.6089  0.4728  0.4728  0.3103  0.3103  0.2388  0.3633  0.3633  0.4554  0.4554
  0.3006  0.3268  0.3654  0.3654  0.3708  0.4100

  free energy =  -0.143938866612E+04  energy without entropy=  -0.143934088677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4550: real time    3.4554
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5935: real time    3.6207

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4673151E-03  (-0.5759623E-03)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6120927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.1735  1.9618  1.9618  1.8409  1.4998  1.4998  1.3488  1.1704  1.1704  0.8960
  0.8496  0.8496  0.6632  0.6632  0.7081  0.7081  0.5130  0.5130  0.5393  0.5393
  0.5833  0.5833  0.2173  0.3929  0.3929  0.4039  0.4039  0.4772  0.3154  0.3154
  0.4301  0.4301  0.3764  0.3764  0.2906  0.3170  0.3502

  free energy =  -0.143938913344E+04  energy without entropy=  -0.143934135719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    900(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0671: real time    0.1252
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.3587: real time    2.3605
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4522: real time    2.5120

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4010426E-04  (-0.6301648E-04)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6120927 magnetization 

  free energy =  -0.143938917354E+04  energy without entropy=  -0.143934139743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5532: real time    0.5534
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.06398-17160.64506-17106.37111  -250.91536  -496.21172  -138.98911
  Hartree  2441.58561  2609.91263  2606.89425  -205.28428  -387.98094  -119.13246
  E(xc)   -3991.29705 -3990.98330 -3988.59619    -0.29377    -1.24606     1.44243
  Local    2553.23174  2248.46842  2196.32717   459.18806   885.33743   252.59145
  n-local -2669.17931 -2669.17931 -2669.17931     0.00000     0.00000     0.00000
  augment  1410.85345  1410.85345  1410.85345     0.00000     0.00000     0.00000
  Kinetic 10499.95186 10489.55389 10490.91093    -0.73815    -3.41593     4.02036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.54915   -37.65076   -34.79228     1.95650    -3.51721    -0.06734
  in kB     -19.56977   -26.74553   -24.71498     1.38982    -2.49848    -0.04784
  external pressure =      -23.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.03 kB
  Total+kin.    -1.459      -9.663      -3.970       0.240       0.103      -0.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.38917354 eV

  energy  without entropy=    -1439.34139743  energy(sigma->0) =    -1439.37324817
 
 d Force =-0.1244823E+00[-0.259E+00, 0.982E-02]  d Energy =-0.1247533E+00 0.271E-03
 d Force =-0.2200762E+01[-0.452E+01, 0.116E+00]  d Ewald  =-0.2200848E+01 0.855E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.389174  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.990486 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5441: real time    0.7460
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4629.66       4586.06

    ORTHCH:  cpu time    0.2596: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6780: real time   16.1126


--------------------------------------- Iteration    901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0687
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7624: real time    3.7627
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8930: real time    3.9214

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1628709E+00  (-0.8452761E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6159946 magnetization 

  free energy =  -0.143922626254E+04  energy without entropy=  -0.143916013958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0804
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6058: real time    3.6062
       DOS:  cpu time    0.0018: real time    0.0039
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7468: real time    3.7848

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1074966E-01  (-0.1139035E-01)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6108021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2367  1.8862  1.8862  1.7976  1.7976  1.4267  1.4267  1.2674  1.1671  1.1671
  0.8296  0.8296  0.8290  0.8290  0.5300  0.5300  0.6678  0.6678  0.5238  0.5238
  0.6466  0.6466  0.4726  0.4726  0.2978  0.2978  0.2389  0.5483  0.2768  0.3931
  0.3931  0.3872  0.3872  0.3513  0.3513  0.3470  0.4297  0.4297  0.4464

  free energy =  -0.143923701220E+04  energy without entropy=  -0.143917116841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0811
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3711: real time    3.3714
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5013: real time    3.5464

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4997977E-03  (-0.6208383E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6121894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1470  1.9116  1.8385  1.8385  1.5536  1.3466  1.3466  1.2993  0.9684  0.9684
  0.6230  0.6230  0.7546  0.7546  0.7482  0.6447  0.6447  0.2198  0.5581  0.5581
  0.4795  0.4795  0.3070  0.3070  0.4037  0.4037  0.4141  0.4141  0.4653  0.3082
  0.3550  0.3550  0.4264  0.3416  0.3777

  free energy =  -0.143923751200E+04  energy without entropy=  -0.143917153687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    901(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0828
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4353: real time    2.4365
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4985: real time    2.5467

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.5664366E-04  (-0.7792521E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6121894 magnetization 

  free energy =  -0.143923756864E+04  energy without entropy=  -0.143917157923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0422: real time    0.0427
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.10909-17161.50826-17117.44948  -258.41946  -515.44083  -147.13889
  Hartree  2453.33647  2609.28713  2598.23161  -212.73046  -401.92420  -124.39555
  E(xc)   -3991.43105 -3991.06685 -3988.73874    -0.39896    -1.44220     1.44346
  Local    2526.17452  2249.69754  2216.48125   473.90749   918.73730   265.82943
  n-local -2668.44174 -2668.44174 -2668.44174     0.00000     0.00000     0.00000
  augment  1410.84245  1410.84245  1410.84245     0.00000     0.00000     0.00000
  Kinetic 10500.15566 10489.67450 10490.91561    -0.18694    -3.59433     4.21141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.10426   -37.14671   -33.79052     2.17168    -3.66425    -0.05015
  in kB     -19.25373   -26.38747   -24.00337     1.54267    -2.60293    -0.03563
  external pressure =      -23.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.58 kB
  Total+kin.    -0.998      -9.228      -3.499       0.294      -0.073      -0.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.23756864 eV

  energy  without entropy=    -1439.17157923  energy(sigma->0) =    -1439.21557217
 
 d Force =-0.1514460E+00[-0.286E+00,-0.170E-01]  d Energy =-0.1516049E+00 0.159E-03
 d Force =-0.3013049E+01[-0.530E+01,-0.724E+00]  d Ewald  =-0.3013149E+01 0.100E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.237569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.838881 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5372: real time    0.6288
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4630.78       4584.66

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6087: real time   15.9875


--------------------------------------- Iteration    902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0812
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7821: real time    3.7824
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9145: real time    3.9532

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1900046E+00  (-0.8878515E-02)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6142928 magnetization 

  free energy =  -0.143904750735E+04  energy without entropy=  -0.143896696608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0678
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6274: real time    3.6277
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7668: real time    3.7907

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1133734E-01  (-0.1197476E-01)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6104749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.2000  1.9332  1.8106  1.8106  1.7664  1.3272  1.3272  1.3072  0.8963  0.8963
  0.8728  0.8728  0.7169  0.7169  0.6183  0.6183  0.7680  0.6312  0.5861  0.5861
  0.2210  0.4719  0.4719  0.3763  0.3763  0.2745  0.2745  0.3932  0.3932  0.4550
  0.4550  0.3325  0.3463  0.3854  0.3854  0.4107  0.4107

  free energy =  -0.143905884469E+04  energy without entropy=  -0.143897857296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0684
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.4287: real time    3.4290
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.5576: real time    3.5926

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5093138E-03  (-0.6509724E-03)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6125043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1903  2.0001  1.7978  1.7978  1.7903  1.3055  1.3055  1.3060  0.9824  0.9824
  0.8970  0.8970  0.5773  0.5773  0.7289  0.7289  0.7631  0.6930  0.5346  0.5346
  0.5703  0.5703  0.2209  0.3792  0.3792  0.2767  0.2767  0.4563  0.4563  0.3670
  0.3670  0.3448  0.3448  0.4181  0.4181  0.4124  0.4124  0.3880

  free energy =  -0.143905935400E+04  energy without entropy=  -0.143897889443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    902(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0788
    SETDIJ:  cpu time    0.0258: real time    0.0264
     EDDAV:  cpu time    2.3341: real time    2.3425
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.3992: real time    2.4508

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4064855E-04  (-0.7303319E-04)
 number of electron     895.9999988 magnetization 
 augmentation part      199.6125043 magnetization 

  free energy =  -0.143905939465E+04  energy without entropy=  -0.143897902548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.40236-17162.24047-17127.68542  -264.68254  -533.96935  -154.96782
  Hartree  2464.97633  2609.21596  2590.24497  -219.25983  -415.74907  -129.36479
  E(xc)   -3991.59156 -3991.15853 -3988.92133    -0.48853    -1.62006     1.43656
  Local    2499.57580  2250.36020  2235.23813   486.42573   951.30354   278.40447
  n-local -2667.76692 -2667.76692 -2667.76692     0.00000     0.00000     0.00000
  augment  1410.83158  1410.83158  1410.83158     0.00000     0.00000     0.00000
  Kinetic 10500.55190 10489.77161 10491.10240     0.33640    -3.83041     4.44378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.45671   -36.61805   -32.58806     2.33124    -3.86536    -0.04779
  in kB     -18.79374   -26.01193   -23.14920     1.65601    -2.74579    -0.03395
  external pressure =      -22.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.02 kB
  Total+kin.    -0.380      -8.797      -2.877       0.322      -0.277      -0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.05939465 eV

  energy  without entropy=    -1438.97902548  energy(sigma->0) =    -1439.03260493
 
 d Force =-0.1782041E+00[-0.313E+00,-0.436E-01]  d Energy =-0.1781740E+00-0.301E-04
 d Force =-0.3738673E+01[-0.600E+01,-0.148E+01]  d Ewald  =-0.3738738E+01 0.649E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1257


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.059395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.660707 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5312: real time    0.6266
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4630.36       4582.83

    ORTHCH:  cpu time    0.2614: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6129: real time   15.9783


--------------------------------------- Iteration    903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7961: real time    3.7964
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9228: real time    3.9556

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2150627E+00  (-0.7920035E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.6176885 magnetization 

  free energy =  -0.143884429128E+04  energy without entropy=  -0.143875454696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0722
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6230: real time    3.6233
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7644: real time    3.7920

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9556977E-02  (-0.1019110E-01)
 number of electron     895.9999991 magnetization 
 augmentation part      199.6127246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1492  2.0183  1.7514  1.7514  1.5654  1.2810  1.0668  1.0668  1.1417  1.1417
  0.8882  0.6169  0.6169  0.6969  0.6969  0.7374  0.6902  0.6902  0.1967  0.1967
  0.4808  0.4808  0.5687  0.3758  0.3758  0.4700  0.4700  0.3169  0.3169  0.3423
  0.3591  0.3591  0.4394  0.4394  0.4116

  free energy =  -0.143885384825E+04  energy without entropy=  -0.143876395886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0762
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4740: real time    3.4743
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6110: real time    3.6441

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4511843E-03  (-0.5858546E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      199.6150688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1474  2.0398  1.7442  1.7442  1.6333  1.2966  1.2966  1.0719  1.0719  1.0006
  1.0006  0.6434  0.6434  0.7344  0.7344  0.7849  0.6882  0.6882  0.1976  0.1976
  0.4664  0.4664  0.5617  0.4991  0.4991  0.3889  0.3889  0.3391  0.3391  0.3212
  0.3212  0.4709  0.4070  0.4070  0.3852  0.4138

  free energy =  -0.143885429944E+04  energy without entropy=  -0.143876452030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    903(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0844
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3286: real time    2.3289
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4036: real time    2.4405

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3432248E-04  (-0.7380578E-04)
 number of electron     895.9999991 magnetization 
 augmentation part      199.6150688 magnetization 

  free energy =  -0.143885433376E+04  energy without entropy=  -0.143876449508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.2014: real time    0.2015
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.98737-17162.94659-17137.01640  -269.59868  -551.68920  -162.43992
  Hartree  2476.31313  2609.35459  2582.93752  -224.68870  -429.19895  -134.07625
  E(xc)   -3991.77438 -3991.25502 -3989.13647    -0.55966    -1.77979     1.42251
  Local    2473.61214  2250.86398  2252.44968   496.49715   982.67656   290.33058
  n-local -2667.24831 -2667.24831 -2667.24831     0.00000     0.00000     0.00000
  augment  1410.81525  1410.81525  1410.81525     0.00000     0.00000     0.00000
  Kinetic 10501.16093 10489.86656 10491.49126     0.84791    -4.10771     4.71335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.74010   -36.18102   -31.33896     2.49802    -4.09908    -0.04973
  in kB     -18.28469   -25.70148   -22.26188     1.77449    -2.91182    -0.03533
  external pressure =      -22.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.46 kB
  Total+kin.     0.294      -8.452      -2.209       0.369      -0.496      -0.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.85433376 eV

  energy  without entropy=    -1438.76449508  energy(sigma->0) =    -1438.82438753
 
 d Force =-0.2048593E+00[-0.340E+00,-0.698E-01]  d Energy =-0.2050609E+00 0.202E-03
 d Force =-0.4377615E+01[-0.661E+01,-0.214E+01]  d Ewald  =-0.4377635E+01 0.201E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.854334  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.455646 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5432: real time    0.5983
    FEWALD:  cpu time    0.0076: real time    0.0080

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4631.91       4581.84

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6636: real time   15.9880


--------------------------------------- Iteration    904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0665
    SETDIJ:  cpu time    0.0249: real time    0.0443
     EDDAV:  cpu time    3.8326: real time    3.8436
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9632: real time    4.0204

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2419851E+00  (-0.6993784E-02)
 number of electron     895.9999952 magnetization 
 augmentation part      199.6191782 magnetization 

  free energy =  -0.143861231435E+04  energy without entropy=  -0.143851830631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0747
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6005: real time    3.6007
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7413: real time    3.7705

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9655740E-02  (-0.1027681E-01)
 number of electron     895.9999952 magnetization 
 augmentation part      199.6155273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.1234  2.0409  1.9666  1.6499  1.6499  1.3776  1.3776  1.0581  1.0581  1.0236
  1.0236  0.6400  0.6400  0.8454  0.7677  0.7677  0.7063  0.7063  0.1631  0.2042
  0.5888  0.5158  0.5158  0.5247  0.5247  0.4694  0.4694  0.3074  0.3074  0.3982
  0.3982  0.3378  0.3378  0.4139  0.4139  0.4391  0.3772  0.4072

  free energy =  -0.143862197009E+04  energy without entropy=  -0.143852802176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0666
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4682: real time    3.4685
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5985: real time    3.6310

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4628781E-03  (-0.5963110E-03)
 number of electron     895.9999952 magnetization 
 augmentation part      199.6167536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.1299  2.0467  1.9164  1.6569  1.6569  1.3850  1.3850  1.2390  1.0823  1.0823
  0.9245  0.9245  0.6430  0.6430  0.7076  0.7076  0.7236  0.7236  0.6808  0.1630
  0.5926  0.5926  0.2297  0.4629  0.4629  0.4353  0.4353  0.2806  0.3612  0.3612
  0.4783  0.4783  0.3584  0.3584  0.3443  0.4561  0.4032  0.4032  0.4159

  free energy =  -0.143862243296E+04  energy without entropy=  -0.143852846893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    904(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0688
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3273: real time    2.3277
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3906: real time    2.4240

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5508037E-04  (-0.7301986E-04)
 number of electron     895.9999952 magnetization 
 augmentation part      199.6167536 magnetization 

  free energy =  -0.143862248805E+04  energy without entropy=  -0.143852851396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5549: real time    0.5553
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.90303-17163.71381-17145.40168  -273.09118  -568.50882  -169.52629
  Hartree  2487.54911  2609.49840  2576.09479  -229.22313  -441.90244  -138.59840
  E(xc)   -3991.97321 -3991.35333 -3989.37379    -0.61492    -1.92057     1.40255
  Local    2448.14815  2251.54057  2268.31233   504.23366  1012.36609   301.70314
  n-local -2666.84473 -2666.84473 -2666.84473     0.00000     0.00000     0.00000
  augment  1410.81091  1410.81091  1410.81091     0.00000     0.00000     0.00000
  Kinetic 10501.96661 10489.95966 10492.06050     1.36077    -4.40386     5.00682
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.87768   -35.73381   -29.97314     2.66520    -4.36961    -0.01218
  in kB     -17.67206   -25.38380   -21.29167     1.89325    -3.10399    -0.00865
  external pressure =      -21.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.83 kB
  Total+kin.     1.078      -8.119      -1.444       0.432      -0.730      -0.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.62248805 eV

  energy  without entropy=    -1438.52851396  energy(sigma->0) =    -1438.59116335
 
 d Force =-0.2317722E+00[-0.368E+00,-0.960E-01]  d Energy =-0.2318457E+00 0.736E-04
 d Force =-0.4931797E+01[-0.714E+01,-0.272E+01]  d Ewald  =-0.4931734E+01-0.631E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.622488  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.223801 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5442: real time    0.6734
    FEWALD:  cpu time    0.0077: real time    0.0086

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4633.88       4581.84

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6629: real time   16.0514


--------------------------------------- Iteration    905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.1403
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7867: real time    3.7871
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9178: real time    4.0173

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2694385E+00  (-0.7598945E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6254860 magnetization 

  free energy =  -0.143835299449E+04  energy without entropy=  -0.143825920227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0842
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6018: real time    3.6021
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7317: real time    3.7803

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1035851E-01  (-0.1105602E-01)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6220564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.2057  2.0694  1.7234  1.7234  1.6175  1.4483  1.1368  1.0787  1.0787  0.8670
  0.8670  0.8817  0.7887  0.7887  0.7639  0.6114  0.6114  0.1892  0.4122  0.4122
  0.6043  0.2382  0.3107  0.3107  0.4265  0.4265  0.4754  0.4754  0.4818  0.4818
  0.3160  0.3644  0.3802  0.4289  0.4289  0.4140

  free energy =  -0.143836335300E+04  energy without entropy=  -0.143826945240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4780: real time    3.4783
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6074: real time    3.6402

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4485886E-03  (-0.6481323E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6229694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.2249  2.0498  1.7321  1.7321  1.6947  1.5077  1.1137  1.1137  1.0699  0.8676
  0.8676  0.8671  0.6451  0.6451  0.7585  0.7585  0.6334  0.6334  0.4749  0.4749
  0.1934  0.2802  0.2802  0.2508  0.3890  0.3890  0.5569  0.4410  0.4410  0.4876
  0.4876  0.3333  0.3333  0.4357  0.4090  0.4090  0.4114

  free energy =  -0.143836380159E+04  energy without entropy=  -0.143827026750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    905(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0672
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3645: real time    2.3647
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4360: real time    2.4592

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5111304E-04  (-0.7497512E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.6229694 magnetization 

  free energy =  -0.143836385270E+04  energy without entropy=  -0.143827024602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.18241-17164.61009-17152.82179  -275.11218  -584.35685  -176.20535
  Hartree  2498.36253  2609.73647  2570.12893  -232.44325  -454.33425  -143.05987
  E(xc)   -3992.19105 -3991.45050 -3989.63092    -0.64893    -2.04842     1.37733
  Local    2423.58818  2252.36046  2282.37520   509.15588  1040.78507   312.64937
  n-local -2666.57979 -2666.57979 -2666.57979     0.00000     0.00000     0.00000
  augment  1410.81988  1410.81988  1410.81988     0.00000     0.00000     0.00000
  Kinetic 10502.95193 10490.04464 10492.82231     1.86868    -4.66352     5.30722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.86219   -35.31039   -28.51766     2.82020    -4.61797     0.06869
  in kB     -16.95071   -25.08303   -20.25775     2.00335    -3.28042     0.04880
  external pressure =      -20.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.15 kB
  Total+kin.     1.972      -7.821      -0.598       0.503      -0.939      -0.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.36385270 eV

  energy  without entropy=    -1438.27024602  energy(sigma->0) =    -1438.33265047
 
 d Force =-0.2586546E+00[-0.395E+00,-0.123E+00]  d Energy =-0.2586353E+00-0.193E-04
 d Force =-0.5404450E+01[-0.759E+01,-0.322E+01]  d Ewald  =-0.5404290E+01-0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.363853  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.965165 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5342: real time    0.6112
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4630.22       4580.58

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6545: real time   16.0482


--------------------------------------- Iteration    906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0794
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.8187: real time    3.8190
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9470: real time    3.9890

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2971234E+00  (-0.9273312E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6314742 magnetization 

  free energy =  -0.143806667816E+04  energy without entropy=  -0.143797698222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5970: real time    3.5973
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7379: real time    3.7600

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1115994E-01  (-0.1181051E-01)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6262916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.1601  2.1094  1.7279  1.7279  1.6777  1.3636  1.1299  1.1299  1.0998  1.0998
  0.7918  0.7918  0.8526  0.8526  0.7960  0.7960  0.6485  0.6485  0.1587  0.5686
  0.5686  0.6161  0.4041  0.4041  0.2871  0.2871  0.2524  0.4729  0.4729  0.4888
  0.4888  0.3288  0.3987  0.3987  0.4245  0.4245  0.3760  0.3760  0.3628

  free energy =  -0.143807783811E+04  energy without entropy=  -0.143798811363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0697
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5361: real time    3.5364
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6745: real time    3.7015

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5173632E-03  (-0.6490205E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6274900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.0175  1.8599  1.5949  1.5949  1.6054  1.6054  1.1540  1.0978  1.0978  0.8365
  0.8365  0.8594  0.8594  0.6733  0.6733  0.6863  0.1375  0.5455  0.5455  0.4259
  0.4259  0.5026  0.5026  0.2658  0.3254  0.3254  0.3191  0.4303  0.4303  0.4002
  0.4002  0.3727  0.3727  0.3904  0.3904

  free energy =  -0.143807835547E+04  energy without entropy=  -0.143798882805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    906(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0675
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3712: real time    2.3715
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4415: real time    2.4668

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5469527E-04  (-0.7070028E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6274900 magnetization 

  free energy =  -0.143807841017E+04  energy without entropy=  -0.143798889846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0652
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.85550-17165.68243-17159.27676  -275.64051  -599.18647  -182.46164
  Hartree  2508.77353  2609.84073  2564.95030  -234.71168  -466.35210  -147.14683
  E(xc)   -3992.43310 -3991.55803 -3989.91480    -0.66106    -2.15699     1.34363
  Local    2399.88357  2253.56757  2294.67255   511.65116  1067.79887   322.80681
  n-local -2666.42653 -2666.42653 -2666.42653     0.00000     0.00000     0.00000
  augment  1410.81644  1410.81644  1410.81644     0.00000     0.00000     0.00000
  Kinetic 10504.08025 10490.13293 10493.71667     2.37867    -4.89211     5.61606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.79281   -34.94080   -27.09362     3.01658    -4.78880     0.15803
  in kB     -16.19106   -24.82048   -19.24618     2.14286    -3.40176     0.11226
  external pressure =      -20.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.48 kB
  Total+kin.     2.902      -7.579       0.245       0.620      -1.083      -0.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07841017 eV

  energy  without entropy=    -1437.98889846  energy(sigma->0) =    -1438.04857293
 
 d Force =-0.2853187E+00[-0.422E+00,-0.149E+00]  d Energy =-0.2854425E+00 0.124E-03
 d Force =-0.5799960E+01[-0.796E+01,-0.364E+01]  d Ewald  =-0.5799706E+01-0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.078410  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.679723 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5352: real time    0.5912
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36874.27 KBytes
  max/ min on nodes  :       4629.94       4583.53

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7569: real time   15.9988


--------------------------------------- Iteration    907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0847
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8498: real time    3.8501
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9762: real time    4.0245

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3231175E+00  (-0.8309952E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6359922 magnetization 

  free energy =  -0.143775523797E+04  energy without entropy=  -0.143767232989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5722: real time    3.5725
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7128: real time    3.7370

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1085647E-01  (-0.1150547E-01)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6323404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0060  1.8367  1.6710  1.6710  1.5638  1.5638  1.2414  1.2414  1.3311  1.0193
  1.0193  0.8616  0.8616  0.7387  0.6489  0.6489  0.1451  0.5794  0.5794  0.6186
  0.4359  0.4359  0.4980  0.4980  0.2580  0.5005  0.5005  0.3311  0.3311  0.3113
  0.3850  0.3850  0.3582  0.3582  0.3967  0.3967  0.4118

  free energy =  -0.143776609444E+04  energy without entropy=  -0.143768311745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5204: real time    3.5207
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6516: real time    3.6799

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5171755E-03  (-0.6706055E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6330618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.0016  1.6763  1.6763  1.7661  1.6999  1.5217  1.3053  1.3053  1.3459  1.0571
  1.0571  0.8239  0.8239  0.7133  0.7133  0.6133  0.6133  0.7022  0.1447  0.6262
  0.4580  0.4580  0.4892  0.4892  0.2673  0.3451  0.3451  0.4832  0.4832  0.4002
  0.4002  0.3789  0.3789  0.3122  0.3589  0.3589  0.4080  0.3745

  free energy =  -0.143776661162E+04  energy without entropy=  -0.143768372537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    907(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3940: real time    2.3943
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4640: real time    2.4900

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5560798E-04  (-0.7776274E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6330618 magnetization 

  free energy =  -0.143776666722E+04  energy without entropy=  -0.143768372549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.95022-17166.95523-17164.78868  -274.68221  -612.97540  -188.28619
  Hartree  2519.04009  2609.97084  2560.22557  -235.85854  -477.90123  -150.99564
  E(xc)   -3992.69172 -3991.67482 -3990.22141    -0.65221    -2.25186     1.30107
  Local    2376.85051  2254.99650  2305.54140   511.53311  1093.28707   332.32271
  n-local -2666.39402 -2666.39402 -2666.39402     0.00000     0.00000     0.00000
  augment  1410.79233  1410.79233  1410.79233     0.00000     0.00000     0.00000
  Kinetic 10505.31609 10490.29090 10494.77637     2.87973    -5.05900     5.93266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.66842   -34.60498   -25.69993     3.21988    -4.90042     0.27461
  in kB     -15.39234   -24.58193   -18.25615     2.28727    -3.48105     0.19507
  external pressure =      -19.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -0.81 kB
  Total+kin.     3.864      -7.377       1.089       0.760      -1.175       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.76666722 eV

  energy  without entropy=    -1437.68372549  energy(sigma->0) =    -1437.73901998
 
 d Force =-0.3115291E+00[-0.449E+00,-0.174E+00]  d Energy =-0.3117429E+00 0.214E-03
 d Force =-0.6120585E+01[-0.826E+01,-0.398E+01]  d Ewald  =-0.6120260E+01-0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.766667  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.367980 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5343: real time    0.6305
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4633.59       4586.06

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7646: real time   16.0744


--------------------------------------- Iteration    908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0777
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8100: real time    3.8104
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9362: real time    3.9772

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3479933E+00  (-0.7587557E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      199.6423057 magnetization 

  free energy =  -0.143741861834E+04  energy without entropy=  -0.143734338812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0711
    SETDIJ:  cpu time    0.0244: real time    0.0253
     EDDAV:  cpu time    3.6545: real time    3.6548
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.8219

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1018726E-01  (-0.1083716E-01)
 number of electron     895.9999781 magnetization 
 augmentation part      199.6426825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.0110  1.8927  1.5675  1.5675  1.3281  1.3281  1.4650  1.4650  1.3362  0.9862
  0.9862  0.7951  0.7951  0.8552  0.7291  0.1447  0.5570  0.5570  0.6063  0.4447
  0.4447  0.2591  0.5069  0.3355  0.3355  0.4609  0.4609  0.4456  0.4019  0.4019
  0.3679  0.3679  0.3897  0.3371  0.3371

  free energy =  -0.143742880560E+04  energy without entropy=  -0.143735347926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0709
    SETDIJ:  cpu time    0.0258: real time    0.0267
     EDDAV:  cpu time    3.3608: real time    3.3611
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5046: real time    3.5265

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4627835E-03  (-0.6154413E-03)
 number of electron     895.9999781 magnetization 
 augmentation part      199.6414004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0346  1.9044  1.5997  1.5997  1.5176  1.5176  1.3627  1.3627  1.2088  0.9717
  0.9717  0.7968  0.7968  0.9075  0.7334  0.1555  0.6008  0.6008  0.6160  0.2332
  0.4483  0.4483  0.4967  0.4967  0.3401  0.3401  0.3241  0.3241  0.4542  0.4542
  0.4132  0.4132  0.4582  0.3853  0.3853  0.3897

  free energy =  -0.143742926838E+04  energy without entropy=  -0.143735406031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    908(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0884
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3927: real time    2.3930
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4639: real time    2.5083

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4353644E-04  (-0.8020006E-04)
 number of electron     895.9999781 magnetization 
 augmentation part      199.6414004 magnetization 

  free energy =  -0.143742931192E+04  energy without entropy=  -0.143735390829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.49162-17168.43133-17169.39980  -272.26833  -625.72617  -193.67522
  Hartree  2528.92619  2610.31098  2556.33786  -235.88562  -488.98687  -154.79057
  E(xc)   -3992.94383 -3991.78315 -3990.52659    -0.62468    -2.33404     1.24670
  Local    2354.87913  2256.55565  2314.78268   508.82204  1117.25652   341.38221
  n-local -2666.52649 -2666.52649 -2666.52649     0.00000     0.00000     0.00000
  augment  1410.80622  1410.80622  1410.80622     0.00000     0.00000     0.00000
  Kinetic 10506.58640 10490.53239 10495.94523     3.38813    -5.14503     6.27122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.39547   -34.16721   -24.21238     3.43154    -4.93559     0.43435
  in kB     -14.48809   -24.27096   -17.19946     2.43762    -3.50604     0.30854
  external pressure =      -18.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -0.06 kB
  Total+kin.     4.922      -7.114       2.023       0.923      -1.204       0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.42931192 eV

  energy  without entropy=    -1437.35390829  energy(sigma->0) =    -1437.40417738
 
 d Force =-0.3370761E+00[-0.475E+00,-0.199E+00]  d Energy =-0.3373553E+00 0.279E-03
 d Force =-0.6371817E+01[-0.850E+01,-0.425E+01]  d Ewald  =-0.6371417E+01-0.400E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.429312  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.030624 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5377: real time    0.6054
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4636.27       4579.17

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6421: real time   15.9388


--------------------------------------- Iteration    909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0719
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7398: real time    3.7402
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8672: real time    3.9023

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3724992E+00  (-0.6921740E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6570594 magnetization 

  free energy =  -0.143705676920E+04  energy without entropy=  -0.143698872297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6055: real time    3.6057
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7422: real time    3.7679

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1001038E-01  (-0.1068166E-01)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6510389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.0792  1.9579  1.7371  1.5502  1.5502  1.4873  1.4873  1.4259  1.1516  1.1516
  1.0248  1.0248  0.7873  0.7873  0.7712  0.7712  0.7422  0.1666  0.5469  0.5469
  0.6023  0.2409  0.4548  0.4548  0.4937  0.4937  0.3140  0.3140  0.3927  0.3927
  0.3510  0.3510  0.4560  0.4560  0.3387  0.3978  0.3978  0.3781

  free energy =  -0.143706677958E+04  energy without entropy=  -0.143699885136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4510: real time    3.4513
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5904: real time    3.6141

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4061494E-03  (-0.6018042E-03)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6515061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.1161  1.9866  1.7728  1.6971  1.5475  1.5475  1.5204  1.1961  1.1961  1.1031
  1.1031  1.1309  0.7893  0.7893  0.8088  0.8088  0.7430  0.1631  0.5600  0.5600
  0.5688  0.4766  0.4766  0.5194  0.2519  0.4530  0.4530  0.4700  0.4700  0.3958
  0.3958  0.3384  0.3384  0.3152  0.3152  0.3967  0.3967  0.3613  0.3787

  free energy =  -0.143706718573E+04  energy without entropy=  -0.143699923962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    909(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3118: real time    2.3135
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3855: real time    2.4134

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2102143E-04  (-0.7210337E-04)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6515061 magnetization 

  free energy =  -0.143706720675E+04  energy without entropy=  -0.143699929287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2036: real time    0.2037
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.50220-17170.09167-17173.17119  -268.44906  -637.46387  -198.63152
  Hartree  2538.54299  2610.38071  2552.77032  -234.85511  -499.49853  -158.32331
  E(xc)   -3993.19511 -3991.89473 -3990.83358    -0.57408    -2.40066     1.18105
  Local    2333.71604  2258.55639  2322.85669   503.69183  1139.65365   349.76200
  n-local -2666.75398 -2666.75398 -2666.75398     0.00000     0.00000     0.00000
  augment  1410.81206  1410.81206  1410.81206     0.00000     0.00000     0.00000
  Kinetic 10507.85776 10490.89421 10497.16896     3.89089    -5.15125     6.63990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.15392   -33.72848   -22.78219     3.70447    -4.86066     0.62810
  in kB     -13.60614   -23.95930   -16.18352     2.63150    -3.45281     0.44618
  external pressure =      -17.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      0.67 kB
  Total+kin.     5.943      -6.862       2.942       1.145      -1.146       0.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06720675 eV

  energy  without entropy=    -1436.99929287  energy(sigma->0) =    -1437.04456879
 
 d Force =-0.3618438E+00[-0.500E+00,-0.224E+00]  d Energy =-0.3621052E+00 0.261E-03
 d Force =-0.6557898E+01[-0.867E+01,-0.445E+01]  d Ewald  =-0.6557465E+01-0.433E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.067207  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.668519 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5404: real time    0.6655
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4633.17       4581.70

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5647: real time   15.8883


--------------------------------------- Iteration    910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0842
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8528: real time    3.8533
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9840: real time    4.0267

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3967500E+00  (-0.7795052E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6634496 magnetization 

  free energy =  -0.143667043571E+04  energy without entropy=  -0.143660839900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6124: real time    3.6127
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7421: real time    3.7764

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1101182E-01  (-0.1172180E-01)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6598821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.0158  2.0158  1.7374  1.6475  1.6173  1.6173  1.3965  1.3965  1.1486  1.1486
  0.8493  0.8493  0.8309  0.8309  0.7105  0.6175  0.6175  0.1857  0.1857  0.5481
  0.5481  0.5815  0.4552  0.4552  0.2863  0.3135  0.3388  0.3388  0.4200  0.4200
  0.3954  0.3954  0.4621  0.3909  0.4052  0.4235

  free energy =  -0.143668144753E+04  energy without entropy=  -0.143661966361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0865
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4904: real time    3.4908
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6224: real time    3.6727

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4846228E-03  (-0.6843252E-03)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6614347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.0347  2.0347  1.6109  1.6109  1.7291  1.6377  1.3880  1.3880  1.1815  1.1815
  0.8983  0.8983  0.8453  0.8453  0.6625  0.6625  0.7029  0.1747  0.1747  0.5552
  0.5552  0.6005  0.2600  0.4497  0.4497  0.3247  0.3247  0.3480  0.3480  0.3920
  0.3920  0.4202  0.4202  0.4349  0.4349  0.4303  0.3840

  free energy =  -0.143668193215E+04  energy without entropy=  -0.143662005961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    910(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0705
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4166: real time    2.4179
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4800: real time    2.5161

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3822192E-04  (-0.8085220E-04)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6614347 magnetization 

  free energy =  -0.143668197038E+04  energy without entropy=  -0.143662015198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0376
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.2039: real time    0.2040
    FORCOR:  cpu time    0.0707: real time    0.0709
    FORHAR:  cpu time    0.0406: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.00500-17171.89717-17176.18528  -263.28912  -648.23127  -203.16176
  Hartree  2547.68402  2610.37933  2549.97488  -233.02034  -509.81885  -161.43054
  E(xc)   -3993.44076 -3992.00638 -3991.14933    -0.50736    -2.45505     1.10228
  Local    2313.66744  2260.77167  2329.34241   496.39170  1160.89368   357.28923
  n-local -2667.07972 -2667.07972 -2667.07972     0.00000     0.00000     0.00000
  augment  1410.80097  1410.80097  1410.80097     0.00000     0.00000     0.00000
  Kinetic 10509.07564 10491.40781 10498.47828     4.37641    -5.06407     7.04068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.92890   -33.25498   -21.44927     3.95130    -4.67555     0.83988
  in kB     -12.73594   -23.62295   -15.23666     2.80684    -3.32131     0.59662
  external pressure =      -17.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      1.39 kB
  Total+kin.     6.934      -6.592       3.818       1.365      -1.002       0.796


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.68197038 eV

  energy  without entropy=    -1436.62015198  energy(sigma->0) =    -1436.66136424
 
 d Force =-0.3850107E+00[-0.523E+00,-0.247E+00]  d Energy =-0.3852364E+00 0.226E-03
 d Force =-0.6677647E+01[-0.877E+01,-0.458E+01]  d Ewald  =-0.6677206E+01-0.440E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.681970  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.283283 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5486: real time    0.7087
    FEWALD:  cpu time    0.0088: real time    0.0095

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4634.86       4579.45

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.8289: real time   16.2338


--------------------------------------- Iteration    911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7787: real time    3.7792
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9093: real time    3.9405

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4157990E+00  (-0.6345567E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6733768 magnetization 

  free energy =  -0.143626613318E+04  energy without entropy=  -0.143620817283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0722
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.5989: real time    3.5993
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7406: real time    3.7681

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9358062E-02  (-0.1008255E-01)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6693702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.0645  2.0645  1.7157  1.7157  1.6940  1.5282  1.5282  1.3208  1.2861  1.2861
  0.9016  0.9016  0.8787  0.8787  0.7332  0.7332  0.6222  0.6222  0.6578  0.4002
  0.4002  0.5880  0.2171  0.3198  0.3198  0.2651  0.4552  0.4552  0.5082  0.3085
  0.3311  0.3311  0.4170  0.4170  0.4435  0.4435  0.4021  0.4021  0.3759

  free energy =  -0.143627549124E+04  energy without entropy=  -0.143621744382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0864
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time    3.4561: real time    3.4564
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5897: real time    3.6395

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3917811E-03  (-0.5766959E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6706744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  1.9371  1.9371  1.7342  1.7342  1.6958  1.5724  1.5724  1.2413  1.0150  0.8754
  0.8754  0.8868  0.8868  0.7086  0.7086  0.6433  0.5251  0.5251  0.5537  0.5537
  0.5549  0.3883  0.3883  0.2485  0.2485  0.3594  0.3594  0.2943  0.3973  0.3973
  0.3353  0.3353  0.4158  0.4015  0.4015

  free energy =  -0.143627588302E+04  energy without entropy=  -0.143621781107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    911(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0797
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2671: real time    2.2674
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3487: real time    2.3749

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3939104E-04  (-0.6819418E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6706744 magnetization 

  free energy =  -0.143627592241E+04  energy without entropy=  -0.143621774950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.01953-17173.79302-17178.53989  -256.86699  -658.08799  -207.27720
  Hartree  2556.57228  2610.62051  2547.20521  -230.16764  -519.75578  -164.62792
  E(xc)   -3993.68484 -3992.12063 -3991.47311    -0.43017    -2.49477     1.00857
  Local    2294.50299  2262.82834  2335.13782   486.81586  1180.85869   364.50574
  n-local -2667.47273 -2667.47273 -2667.47273     0.00000     0.00000     0.00000
  augment  1410.76462  1410.76462  1410.76462     0.00000     0.00000     0.00000
  Kinetic 10510.13946 10492.03603 10499.77028     4.85139    -4.88755     7.45766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.82922   -32.76836   -20.23927     4.20245    -4.36740     1.06686
  in kB     -11.95478   -23.27728   -14.37713     2.98525    -3.10242     0.75785
  external pressure =      -16.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      2.04 kB
  Total+kin.     7.815      -6.318       4.633       1.602      -0.765       1.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27592241 eV

  energy  without entropy=    -1436.21774950  energy(sigma->0) =    -1436.25653144
 
 d Force =-0.4058228E+00[-0.544E+00,-0.268E+00]  d Energy =-0.4060480E+00 0.225E-03
 d Force =-0.6735423E+01[-0.882E+01,-0.465E+01]  d Ewald  =-0.6734987E+01-0.435E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.275922  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.877235 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5471: real time    0.6152
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4638.66       4577.62

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5627: real time   15.8833


--------------------------------------- Iteration    912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0732
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8099: real time    3.8102
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9414: real time    3.9740

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4332164E+00  (-0.5684536E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6827826 magnetization 

  free energy =  -0.143584266664E+04  energy without entropy=  -0.143578579930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0964
    SETDIJ:  cpu time    0.0254: real time    0.0261
     EDDAV:  cpu time    3.6267: real time    3.6270
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.8224

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9540022E-02  (-0.1026502E-01)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6798585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1305  1.8801  1.8801  1.7268  1.7268  1.6207  1.6207  1.1750  1.1750  0.9341
  0.9341  0.7752  0.7752  0.8442  0.8442  0.7652  0.6107  0.5177  0.5177  0.3633
  0.3633  0.2506  0.2506  0.3965  0.3965  0.5169  0.5169  0.4304  0.4304  0.2855
  0.3245  0.3245  0.4799  0.4799  0.3907  0.3907  0.3979

  free energy =  -0.143585220666E+04  energy without entropy=  -0.143579549478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0798
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4305: real time    3.4308
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5622: real time    3.6021

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4338426E-03  (-0.5722717E-03)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6799147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1315  2.1315  1.7324  1.7324  1.7865  1.6653  1.6653  1.2249  1.2249  0.9560
  0.9560  0.8185  0.8185  0.8439  0.8439  0.7140  0.5826  0.5826  0.6073  0.5110
  0.5110  0.3852  0.3852  0.2429  0.2429  0.3940  0.3940  0.4997  0.4997  0.2857
  0.3141  0.3141  0.4056  0.4056  0.3873  0.4110  0.4110  0.4741

  free energy =  -0.143585264050E+04  energy without entropy=  -0.143579600203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    912(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0729
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2799: real time    2.2802
       DOS:  cpu time    0.0022: real time    0.4967
    --------------------------------------------
      LOOP:  cpu time    2.3554: real time    2.8839

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1058477E-04  (-0.6499941E-04)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6799147 magnetization 

  free energy =  -0.143585265109E+04  energy without entropy=  -0.143579595255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5599: real time    0.5614
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.56227-17175.71104-17180.35077  -249.26900  -667.10482  -210.99154
  Hartree  2564.95753  2610.43510  2545.12461  -226.54074  -529.32951  -167.52262
  E(xc)   -3993.91103 -3992.22780 -3991.78825    -0.33690    -2.52126     0.89919
  Local    2276.42369  2265.27533  2339.67596   475.32283  1199.59509   371.02773
  n-local -2667.88596 -2667.88596 -2667.88596     0.00000     0.00000     0.00000
  augment  1410.71921  1410.71921  1410.71921     0.00000     0.00000     0.00000
  Kinetic 10511.07207 10492.84163 10501.04557     5.30221    -4.63858     7.91012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.81824   -32.18501   -19.09111     4.47841    -3.99908     1.32287
  in kB     -11.23661   -22.86288   -13.56152     3.18128    -2.84078     0.93971
  external pressure =      -15.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      2.69 kB
  Total+kin.     8.608      -5.975       5.432       1.870      -0.480       1.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85265109 eV

  energy  without entropy=    -1435.79595255  energy(sigma->0) =    -1435.83375157
 
 d Force =-0.4228969E+00[-0.560E+00,-0.286E+00]  d Energy =-0.4232713E+00 0.374E-03
 d Force =-0.6728509E+01[-0.881E+01,-0.465E+01]  d Ewald  =-0.6728120E+01-0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.852651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.453964 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5359: real time    0.6079
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4642.31       4570.73

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6230: real time   16.4965


--------------------------------------- Iteration    913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0676
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7684: real time    3.7687
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0026: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9022: real time    3.9281

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4448791E+00  (-0.4920645E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6932572 magnetization 

  free energy =  -0.143540776136E+04  energy without entropy=  -0.143535050765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0801
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6162: real time    3.6165
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7556: real time    3.7919

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8833644E-02  (-0.9548137E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6916704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1404  2.1404  1.7971  1.6437  1.6437  1.4983  1.3167  1.1056  1.1056  0.7539
  0.7539  0.8216  0.8216  0.7176  0.7176  0.8389  0.8042  0.4357  0.4357  0.2506
  0.2506  0.5624  0.5624  0.5753  0.4111  0.4111  0.2922  0.3417  0.3417  0.3932
  0.3932  0.4527  0.4219  0.4219  0.3921

  free energy =  -0.143541659501E+04  energy without entropy=  -0.143535941957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0870
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.5126: real time    3.5130
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6429: real time    3.6940

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4375283E-03  (-0.5293623E-03)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6912753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.1494  2.1494  1.8116  1.6342  1.6342  1.5567  1.2168  1.2168  1.1333  0.7391
  0.7391  0.8603  0.8603  0.8576  0.8576  0.7774  0.7774  0.4302  0.4302  0.5976
  0.5533  0.5533  0.2623  0.2623  0.4187  0.4187  0.2860  0.4480  0.4480  0.3788
  0.3788  0.3447  0.3447  0.4316  0.4316  0.3919

  free energy =  -0.143541703253E+04  energy without entropy=  -0.143535973645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    913(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0675
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2219: real time    2.2221
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2854: real time    2.3175

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2143563E-04  (-0.5380956E-04)
 number of electron     896.0000149 magnetization 
 augmentation part      199.6912753 magnetization 

  free energy =  -0.143541705397E+04  energy without entropy=  -0.143535980522E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5646: real time    0.5652
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.64738-17177.57469-17181.74776  -240.58639  -675.35592  -214.32259
  Hartree  2573.30052  2610.28695  2542.97914  -222.09879  -538.33267  -170.30168
  E(xc)   -3994.11655 -3992.32145 -3992.08650    -0.23745    -2.53402     0.77903
  Local    2259.08120  2267.65344  2343.99476   461.89765  1216.95844   377.10120
  n-local -2668.34673 -2668.34673 -2668.34673     0.00000     0.00000     0.00000
  augment  1410.69069  1410.69069  1410.69069     0.00000     0.00000     0.00000
  Kinetic 10511.83761 10493.78453 10502.22907     5.76471    -4.33640     8.35402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.83213   -31.45874   -17.91880     4.73972    -3.60058     1.60999
  in kB     -10.53612   -22.34697   -12.72877     3.36690    -2.55770     1.14367
  external pressure =      -15.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      3.37 kB
  Total+kin.     9.358      -5.528       6.275       2.139      -0.170       1.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.41705397 eV

  energy  without entropy=    -1435.35980522  energy(sigma->0) =    -1435.39797105
 
 d Force =-0.4350056E+00[-0.571E+00,-0.299E+00]  d Energy =-0.4355971E+00 0.592E-03
 d Force =-0.6654580E+01[-0.872E+01,-0.459E+01]  d Ewald  =-0.6654244E+01-0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.417054  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.018367 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5256: real time    0.5802
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4644.98       4567.92

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5592: real time   15.8342


--------------------------------------- Iteration    914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0908
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7750: real time    3.7753
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9054: real time    3.9573

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4505352E+00  (-0.4224596E-02)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7066860 magnetization 

  free energy =  -0.143496649736E+04  energy without entropy=  -0.143490727089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0709
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6240: real time    3.6245
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7885

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8089176E-02  (-0.8873156E-02)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7040540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.1686  2.1686  1.8208  1.6465  1.6234  1.6234  1.3725  1.3725  1.0338  0.9666
  0.9666  0.7660  0.7660  0.8497  0.8497  0.7449  0.7449  0.7844  0.4417  0.4417
  0.5421  0.5421  0.5426  0.5426  0.4067  0.4067  0.2833  0.2833  0.3555  0.3555
  0.3055  0.3084  0.4710  0.4415  0.4415  0.3863  0.3863  0.4043

  free energy =  -0.143497458654E+04  energy without entropy=  -0.143491558281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.0807
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4131: real time    3.4134
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5662: real time    3.5902

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3526770E-03  (-0.5076439E-03)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7027215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.1715  2.1715  1.8360  1.8360  1.6152  1.6152  1.3887  1.3887  1.0663  0.9768
  0.9768  0.7776  0.7776  0.8897  0.8897  0.8285  0.7286  0.7286  0.5951  0.5951
  0.5169  0.5169  0.4277  0.4277  0.3864  0.3864  0.2666  0.2666  0.5233  0.3619
  0.3619  0.4402  0.4402  0.4556  0.3051  0.3087  0.3846  0.3846  0.4008

  free energy =  -0.143497493921E+04  energy without entropy=  -0.143491580103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    914(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0706
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2216: real time    2.2218
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2939: real time    2.3199

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2895997E-04  (-0.5797652E-04)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7027215 magnetization 

  free energy =  -0.143497496817E+04  energy without entropy=  -0.143491588516E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5652: real time    0.5656
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.28306-17179.30381-17182.87216  -230.91195  -682.91361  -217.28994
  Hartree  2581.28797  2610.23769  2541.10471  -216.97732  -547.10204  -173.13328
  E(xc)   -3994.29553 -3992.39284 -3992.36839    -0.13432    -2.52426     0.64948
  Local    2242.72545  2269.79924  2347.74698   446.78474  1233.42482   382.93656
  n-local -2668.87031 -2668.87031 -2668.87031     0.00000     0.00000     0.00000
  augment  1410.66702  1410.66702  1410.66702     0.00000     0.00000     0.00000
  Kinetic 10512.48044 10494.87727 10503.37771     6.21881    -4.04376     8.74116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.91950   -30.61722   -16.84591     4.97995    -3.15886     1.90397
  in kB      -9.88783   -21.74919   -11.96663     3.53755    -2.24392     1.35250
  external pressure =      -14.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      4.04 kB
  Total+kin.    10.027      -4.993       7.073       2.405       0.174       1.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97496817 eV

  energy  without entropy=    -1434.91588516  energy(sigma->0) =    -1434.95527384
 
 d Force =-0.4413206E+00[-0.576E+00,-0.307E+00]  d Energy =-0.4420858E+00 0.765E-03
 d Force =-0.6511367E+01[-0.857E+01,-0.445E+01]  d Ewald  =-0.6511090E+01-0.278E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1218


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.974968  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.576281 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5404: real time    0.6263
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4642.45       4566.09

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5068: real time   15.8313


--------------------------------------- Iteration    915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0709
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7534: real time    3.7538
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8837: real time    3.9141

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4505843E+00  (-0.4095614E-02)
 number of electron     896.0000278 magnetization 
 augmentation part      199.7171192 magnetization 

  free energy =  -0.143452435495E+04  energy without entropy=  -0.143446278727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0731
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6557: real time    3.6560
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8230

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8557018E-02  (-0.9205239E-02)
 number of electron     896.0000278 magnetization 
 augmentation part      199.7172183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.1801  2.1801  1.9316  1.7355  1.6523  1.6523  1.3185  0.9816  0.9816  0.8985
  0.8985  0.7280  0.7280  0.8769  0.8769  0.6535  0.6535  0.6439  0.4768  0.4768
  0.5559  0.5559  0.4011  0.4011  0.2714  0.2714  0.4405  0.4405  0.3429  0.3429
  0.3280  0.4527  0.4527  0.3662  0.4035  0.4035

  free energy =  -0.143453291197E+04  energy without entropy=  -0.143447142565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.1027
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3970: real time    3.3973
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5294: real time    3.5941

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3627276E-03  (-0.5116684E-03)
 number of electron     896.0000278 magnetization 
 augmentation part      199.7167000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.1715  2.1715  1.9738  1.7317  1.6642  1.6642  1.4241  1.0392  1.0392  0.9136
  0.9136  0.9125  0.9125  0.6833  0.6833  0.6702  0.6702  0.6842  0.4418  0.4418
  0.5659  0.5659  0.3894  0.3894  0.2707  0.2707  0.4314  0.4314  0.3324  0.3324
  0.4656  0.4656  0.5072  0.4417  0.3310  0.3733  0.3733

  free energy =  -0.143453327470E+04  energy without entropy=  -0.143447183908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    915(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0780
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1935: real time    2.1938
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2669: real time    2.3000

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1510569E-04  (-0.6126607E-04)
 number of electron     896.0000278 magnetization 
 augmentation part      199.7167000 magnetization 

  free energy =  -0.143453328980E+04  energy without entropy=  -0.143447187204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2083: real time    0.2083
    FORCOR:  cpu time    0.0656: real time    0.0664
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.46980-17180.81897-17183.87168  -220.33904  -689.84227  -219.91557
  Hartree  2588.99446  2610.06293  2539.25005  -211.22646  -555.63404  -175.65323
  E(xc)   -3994.44457 -3992.44042 -3992.62678    -0.03271    -2.49092     0.51135
  Local    2227.24789  2271.84479  2351.36862   430.12772  1249.04650   388.17170
  n-local -2669.45091 -2669.45091 -2669.45091     0.00000     0.00000     0.00000
  augment  1410.66494  1410.66494  1410.66494     0.00000     0.00000     0.00000
  Kinetic 10513.02313 10496.12712 10504.46290     6.68613    -3.80331     9.06006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.06633   -29.64200   -15.83434     5.21564    -2.72403     2.17432
  in kB      -9.28178   -21.05644   -11.24806     3.70497    -1.93503     1.54455
  external pressure =      -13.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      4.71 kB
  Total+kin.    10.625      -4.353       7.851       2.676       0.514       1.990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.53328980 eV

  energy  without entropy=    -1434.47187204  energy(sigma->0) =    -1434.51281722
 
 d Force =-0.4410999E+00[-0.574E+00,-0.308E+00]  d Energy =-0.4416784E+00 0.579E-03
 d Force =-0.6298845E+01[-0.835E+01,-0.424E+01]  d Ewald  =-0.6298647E+01-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.533290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.134602 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5293: real time    0.6126
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4647.23       4562.72

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4336: real time   15.8026


--------------------------------------- Iteration    916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0636
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7371: real time    3.7374
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8648: real time    3.8911

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4422242E+00  (-0.3969114E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7310057 magnetization 

  free energy =  -0.143409105048E+04  energy without entropy=  -0.143402719564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0710
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6324: real time    3.6327
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7714: real time    3.7979

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8000020E-02  (-0.8689859E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7275596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.2105  2.2105  1.8267  1.8267  1.6481  1.6481  1.5448  1.2942  0.9519  0.9519
  0.9862  0.9862  0.7563  0.7563  0.8249  0.8249  0.4916  0.4916  0.6575  0.6575
  0.4043  0.4043  0.2624  0.2624  0.5962  0.4727  0.4727  0.2745  0.3133  0.3273
  0.3273  0.4994  0.4994  0.4647  0.4647  0.3689  0.4463  0.4243  0.4243

  free energy =  -0.143409905050E+04  energy without entropy=  -0.143403491286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0975
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3682: real time    3.3685
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4985: real time    3.5608

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3290705E-03  (-0.4879444E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7276899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.2125  2.2125  2.0015  1.8218  1.5581  1.2961  1.1951  1.0959  1.0959  0.8926
  0.8926  0.8974  0.8974  0.7079  0.6759  0.6759  0.4707  0.4707  0.5264  0.5264
  0.4027  0.4027  0.2679  0.2679  0.2826  0.2826  0.4777  0.4777  0.4042  0.4042
  0.4678  0.4678  0.4330  0.3927  0.3473

  free energy =  -0.143409937957E+04  energy without entropy=  -0.143403549132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    916(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0664: real time    0.0987
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2487: real time    2.2489
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3424: real time    2.3750

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3061442E-04  (-0.5669682E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7276899 magnetization 

  free energy =  -0.143409941018E+04  energy without entropy=  -0.143403548976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5671: real time    0.5673
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0420: real time    0.0422
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.19759-17182.04519-17184.89989  -208.95894  -696.19447  -222.22216
  Hartree  2596.33571  2610.11518  2537.43920  -205.03491  -563.68668  -178.26280
  E(xc)   -3994.57793 -3992.48153 -3992.87261     0.06767    -2.43161     0.36878
  Local    2212.67697  2273.32616  2354.95539   412.24234  1263.64724   393.29499
  n-local -2670.07764 -2670.07764 -2670.07764     0.00000     0.00000     0.00000
  augment  1410.63298  1410.63298  1410.63298     0.00000     0.00000     0.00000
  Kinetic 10513.47097 10497.50404 10505.42704     7.16381    -3.65733     9.28585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.36800   -28.65747   -15.02700     5.47996    -2.32285     2.46466
  in kB      -8.78571   -20.35707   -10.67455     3.89274    -1.65006     1.75079
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      5.30 kB
  Total+kin.    11.084      -3.695       8.506       2.975       0.830       2.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09941018 eV

  energy  without entropy=    -1434.03548976  energy(sigma->0) =    -1434.07810337
 
 d Force =-0.4334360E+00[-0.565E+00,-0.302E+00]  d Energy =-0.4338796E+00 0.444E-03
 d Force =-0.6018222E+01[-0.807E+01,-0.397E+01]  d Ewald  =-0.6018085E+01-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.099410  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.700723 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5428: real time    0.6550
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4645.27       4558.08

    ORTHCH:  cpu time    0.2608: real time    0.2609
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4656: real time   15.8227


--------------------------------------- Iteration    917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0710
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7057: real time    3.7060
       DOS:  cpu time    0.0023: real time    5.9019
    CHARGE:  cpu time    0.0572: real time    1.2225
    MIXING:  cpu time    0.0026: real time    0.5751
    --------------------------------------------
      LOOP:  cpu time    3.8355: real time   13.7041

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4266731E+00  (-0.4616526E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.7391396 magnetization 

  free energy =  -0.143367270650E+04  energy without entropy=  -0.143360649271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time   17.3558
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6848: real time    3.6852
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8308: real time   18.9345

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8206529E-02  (-0.8897004E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7370566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.2332  2.2332  2.0097  1.7871  1.4028  1.4028  1.3801  1.2151  1.2151  0.9385
  0.9385  0.8944  0.8944  0.7808  0.6268  0.6268  0.4813  0.4813  0.6833  0.6833
  0.4176  0.4176  0.2643  0.2643  0.4748  0.4748  0.2834  0.5363  0.3400  0.3400
  0.3400  0.4781  0.4781  0.4360  0.4360  0.4155  0.4155

  free energy =  -0.143368091302E+04  energy without entropy=  -0.143361469177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3922: real time    3.3925
       DOS:  cpu time    0.0021: real time   17.8226
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5241: real time   21.3770

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3563472E-03  (-0.4981591E-03)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7380781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.2413  2.2413  2.0506  1.8059  1.5399  1.5399  1.2399  1.2399  1.0723  0.9223
  0.9223  0.9533  0.9533  0.7953  0.7216  0.7216  0.5162  0.5162  0.6782  0.6782
  0.4170  0.4170  0.4391  0.4391  0.2710  0.2710  0.5337  0.5337  0.2776  0.3511
  0.3511  0.3399  0.4807  0.4807  0.4001  0.4001  0.4346  0.4346

  free energy =  -0.143368126937E+04  energy without entropy=  -0.143361519775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    917(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time   19.0044
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    2.2041: real time    2.2043
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2667: real time   21.2368

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3237758E-04  (-0.5819897E-04)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7380781 magnetization 

  free energy =  -0.143368130175E+04  energy without entropy=  -0.143361510688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.44285-17182.91662-17186.11223  -196.86113  -702.00668  -224.23475
  Hartree  2603.82455  2610.07422  2535.42735  -198.31866  -571.51366  -180.77362
  E(xc)   -3994.68809 -3992.50780 -3993.10471     0.16052    -2.34525     0.22146
  Local    2198.52646  2274.55832  2358.99376   393.12127  1277.51637   398.09659
  n-local -2670.77419 -2670.77419 -2670.77419     0.00000     0.00000     0.00000
  augment  1410.58455  1410.58455  1410.58455     0.00000     0.00000     0.00000
  Kinetic 10513.79299 10498.95994 10506.26265     7.64202    -3.63164     9.41802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.80806   -27.65307   -14.35432     5.74402    -1.98086     2.72770
  in kB      -8.38795   -19.64358   -10.19671     4.08031    -1.40712     1.93764
  external pressure =      -12.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      5.83 kB
  Total+kin.    11.415      -3.006       9.083       3.280       1.102       2.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68130175 eV

  energy  without entropy=    -1433.61510688  energy(sigma->0) =    -1433.65923679
 
 d Force =-0.4177694E+00[-0.547E+00,-0.289E+00]  d Energy =-0.4181084E+00 0.339E-03
 d Force =-0.5670930E+01[-0.772E+01,-0.363E+01]  d Ewald  =-0.5670858E+01-0.717E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.681302  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.282614 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5181: real time    0.5720
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4646.53       4559.91

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4189: real time   77.3549


--------------------------------------- Iteration    918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0757
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7458: real time    3.7462
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8757: real time    3.9128

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4040112E+00  (-0.5184552E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7512365 magnetization 

  free energy =  -0.143327725822E+04  energy without entropy=  -0.143320872973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0786
    SETDIJ:  cpu time    0.0253: real time    0.0269
     EDDAV:  cpu time    3.6629: real time    3.6633
       DOS:  cpu time    0.0019: real time    0.0354
    CHARGE:  cpu time    0.0586: real time    0.0645
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8053: real time    3.8759

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8844516E-02  (-0.9553909E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7472264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.3069  2.1610  1.8326  1.6483  1.5288  1.5288  1.4584  1.2129  1.0743  1.0743
  0.8607  0.8607  0.8382  0.6856  0.6856  0.4861  0.4861  0.6518  0.4118  0.4118
  0.2200  0.4606  0.4606  0.3175  0.3175  0.5055  0.5055  0.5361  0.5361  0.4566
  0.3946  0.3946  0.3281  0.3281  0.3473

  free energy =  -0.143328610274E+04  energy without entropy=  -0.143321762308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1641
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4276: real time    3.4356
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5579: real time    3.6950

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4250983E-03  (-0.5648233E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7484496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.3261  2.1561  1.8553  1.6265  1.5459  1.5459  1.4146  1.2424  1.1010  1.1010
  0.8401  0.8401  0.9408  0.7385  0.7385  0.7588  0.4827  0.4827  0.2124  0.4771
  0.4771  0.4206  0.4206  0.5586  0.5586  0.3737  0.3737  0.5206  0.2937  0.3056
  0.4501  0.3647  0.3857  0.3857  0.4093  0.4093

  free energy =  -0.143328652783E+04  energy without entropy=  -0.143321806206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    918(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0654
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4672: real time    2.4678
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5310: real time    2.5610

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3141955E-05  (-0.7975690E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7484496 magnetization 

  free energy =  -0.143328653098E+04  energy without entropy=  -0.143321812494E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0635: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.17259-17183.37769-17187.66100  -184.13360  -707.29667  -225.97903
  Hartree  2611.01190  2609.83982  2533.23084  -191.34045  -579.06672  -183.15688
  E(xc)   -3994.76825 -3992.51179 -3993.31425     0.24480    -2.23285     0.07255
  Local    2185.09291  2275.54926  2363.55045   373.16590  1290.62772   402.59162
  n-local -2671.52970 -2671.52970 -2671.52970     0.00000     0.00000     0.00000
  augment  1410.53159  1410.53159  1410.53159     0.00000     0.00000     0.00000
  Kinetic 10514.05146 10500.51146 10506.97995     8.10865    -3.72444     9.47729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.41417   -26.61852   -13.84360     6.04530    -1.69296     3.00556
  in kB      -8.10815   -18.90868    -9.83391     4.29433    -1.20261     2.13503
  external pressure =      -12.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      6.30 kB
  Total+kin.    11.601      -2.277       9.561       3.613       1.334       2.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.28653098 eV

  energy  without entropy=    -1433.21812494  energy(sigma->0) =    -1433.26372896
 
 d Force =-0.3942259E+00[-0.521E+00,-0.267E+00]  d Energy =-0.3947708E+00 0.545E-03
 d Force =-0.5260529E+01[-0.730E+01,-0.322E+01]  d Ewald  =-0.5260496E+01-0.334E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1222


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.286531  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.887844 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5234: real time    0.5831
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4647.94       4558.36

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7346: real time   16.1753


--------------------------------------- Iteration    919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7140: real time    3.7144
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8459: real time    3.8714

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3739330E+00  (-0.4845983E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7596080 magnetization 

  free energy =  -0.143291259485E+04  energy without entropy=  -0.143284178352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0693
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6386: real time    3.6391
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.8044

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9220358E-02  (-0.9959625E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7589127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8140
  2.2668  2.0872  1.9947  1.9947  1.6807  1.6807  1.3646  1.3646  0.9274  0.9274
  1.0218  1.0218  0.8199  0.8199  0.7957  0.7558  0.7558  0.4672  0.4672  0.4804
  0.4804  0.2164  0.3659  0.3659  0.4717  0.4717  0.5299  0.5154  0.4758  0.4758
  0.3558  0.3558  0.3030  0.3144  0.3783  0.3783  0.3656  0.4156

  free energy =  -0.143292181520E+04  energy without entropy=  -0.143285087808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0709
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3891: real time    3.3895
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5211: real time    3.5568

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3689445E-03  (-0.5467611E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7575498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.2630  2.0889  2.0246  2.0246  1.6298  1.6298  1.4117  1.4117  1.2000  0.9129
  0.9129  0.9185  0.9185  0.9560  0.7605  0.6267  0.6267  0.6390  0.6390  0.4783
  0.4783  0.2189  0.4419  0.4419  0.3734  0.3734  0.3344  0.3344  0.5523  0.4768
  0.4768  0.2992  0.3207  0.3815  0.3815  0.3659  0.4169  0.4277  0.4277

  free energy =  -0.143292218415E+04  energy without entropy=  -0.143285124228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    919(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0882
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2642: real time    2.2644
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3271: real time    2.3796

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4303861E-04  (-0.6002035E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7575498 magnetization 

  free energy =  -0.143292222719E+04  energy without entropy=  -0.143285126609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5690: real time    0.5693
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.34571-17183.38602-17189.68906  -170.86305  -712.06097  -227.48127
  Hartree  2618.12296  2609.97071  2530.44810  -183.90133  -586.17863  -185.68233
  E(xc)   -3994.82026 -3992.49986 -3993.50820     0.31740    -2.09449    -0.07612
  Local    2172.10871  2275.69589  2369.12624   352.25113  1302.82192   407.09026
  n-local -2672.28834 -2672.28834 -2672.28834     0.00000     0.00000     0.00000
  augment  1410.45146  1410.45146  1410.45146     0.00000     0.00000     0.00000
  Kinetic 10514.19932 10502.11231 10507.59016     8.53478    -3.93081     9.46202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.20335   -25.57533   -13.50112     6.33893    -1.44298     3.31256
  in kB      -7.95839   -18.16764    -9.59063     4.50291    -1.02503     2.35311
  external pressure =      -11.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      6.68 kB
  Total+kin.    11.632      -1.524       9.931       3.942       1.534       2.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.92222719 eV

  energy  without entropy=    -1432.85126609  energy(sigma->0) =    -1432.89857349
 
 d Force =-0.3637518E+00[-0.490E+00,-0.238E+00]  d Energy =-0.3643038E+00 0.552E-03
 d Force =-0.4791012E+01[-0.683E+01,-0.275E+01]  d Ewald  =-0.4790991E+01-0.204E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1317


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.922227  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.523540 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5408: real time    0.6870
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4647.80       4560.61

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4408: real time   15.8380


--------------------------------------- Iteration    920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0721
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7825: real time    3.7829
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9135: real time    3.9456

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3372744E+00  (-0.4834148E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.7670808 magnetization 

  free energy =  -0.143258490977E+04  energy without entropy=  -0.143251054794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0715
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8193

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9226373E-02  (-0.1008748E-01)
 number of electron     895.9999895 magnetization 
 augmentation part      199.7656220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.2724  2.1556  2.1556  1.8214  1.6167  1.6167  1.2538  1.1599  1.1599  1.0600
  1.0600  0.8862  0.8092  0.8092  0.6700  0.6700  0.1650  0.4151  0.4151  0.4734
  0.4734  0.5236  0.5236  0.4738  0.4738  0.2976  0.2976  0.2853  0.4466  0.4466
  0.4247  0.4247  0.3387  0.3743  0.3743  0.3741

  free energy =  -0.143259413614E+04  energy without entropy=  -0.143252019345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0821
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3726: real time    3.3729
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5217: real time    3.5517

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4058363E-03  (-0.5872492E-03)
 number of electron     895.9999895 magnetization 
 augmentation part      199.7646270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2400  2.1435  2.1435  1.7896  1.6343  1.6343  1.2508  1.1194  1.1194  1.1247
  1.1247  0.9703  0.8346  0.8346  0.1484  0.4189  0.4189  0.6283  0.6283  0.4597
  0.4597  0.5450  0.5450  0.4698  0.4698  0.2964  0.2964  0.4370  0.4370  0.2863
  0.4826  0.3689  0.3689  0.3412  0.3480  0.4269  0.4269

  free energy =  -0.143259454198E+04  energy without entropy=  -0.143252027419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    920(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0763
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.3303: real time    2.3305
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3917: real time    2.4338

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3458880E-04  (-0.6926827E-04)
 number of electron     895.9999895 magnetization 
 augmentation part      199.7646270 magnetization 

  free energy =  -0.143259457657E+04  energy without entropy=  -0.143252046203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0638: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.91168-17182.91594-17192.32503  -157.13149  -716.27770  -228.76897
  Hartree  2625.17615  2609.83354  2527.53063  -176.47215  -592.87239  -188.14074
  E(xc)   -3994.84481 -3992.48073 -3993.68983     0.38226    -1.93898    -0.22704
  Local    2159.50579  2275.59470  2375.40425   330.98919  1314.03361   411.36810
  n-local -2673.08594 -2673.08594 -2673.08594     0.00000     0.00000     0.00000
  augment  1410.33531  1410.33531  1410.33531     0.00000     0.00000     0.00000
  Kinetic 10514.23700 10503.76973 10508.08308     8.90433    -4.19544     9.42418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.21965   -24.58081   -13.37899     6.67214    -1.25090     3.65554
  in kB      -7.96997   -17.46118    -9.50388     4.73961    -0.88858     2.59674
  external pressure =      -11.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      6.95 kB
  Total+kin.    11.480      -0.785      10.151       4.297       1.687       3.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.59457657 eV

  energy  without entropy=    -1432.52046203  energy(sigma->0) =    -1432.56987172
 
 d Force =-0.3271183E+00[-0.452E+00,-0.203E+00]  d Energy =-0.3276506E+00 0.532E-03
 d Force =-0.4267958E+01[-0.631E+01,-0.223E+01]  d Ewald  =-0.4267968E+01 0.104E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.594577  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.195889 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5398: real time    0.5894
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4647.23       4562.44

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6049: real time   15.8797


--------------------------------------- Iteration    921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0728
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7760: real time    3.7763
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9071: real time    3.9391

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2956299E+00  (-0.4973571E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7710418 magnetization 

  free energy =  -0.143229891205E+04  energy without entropy=  -0.143222124283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0855
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6712: real time    3.6716
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8166: real time    3.8517

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9434731E-02  (-0.1023066E-01)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7708479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.2418  2.1418  2.1418  1.7997  1.5744  1.5744  1.3829  1.2518  1.2518  1.1549
  1.0279  1.0279  0.8793  0.8793  0.7310  0.7310  0.1522  0.6238  0.4123  0.4123
  0.4803  0.4803  0.5468  0.5468  0.4709  0.4709  0.2243  0.2785  0.2785  0.4669
  0.4669  0.4300  0.4300  0.4327  0.3862  0.3862  0.3373  0.3508  0.3508

  free energy =  -0.143230834678E+04  energy without entropy=  -0.143223034048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0715
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    3.3791: real time    3.3794
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5114: real time    3.5462

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4341560E-03  (-0.5800104E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7709401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1996  2.0663  1.6571  1.6571  1.5354  1.2571  1.2571  1.1389  1.0778  1.0778
  0.8849  0.8849  0.8487  0.8487  0.6747  0.5920  0.5920  0.1917  0.2095  0.2095
  0.4547  0.4547  0.4377  0.4377  0.5273  0.5080  0.5080  0.4447  0.4447  0.3061
  0.4013  0.4013  0.3634  0.3634  0.3563

  free energy =  -0.143230878094E+04  energy without entropy=  -0.143223088443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    921(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0709
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3219: real time    2.3222
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3865: real time    2.4212

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1585841E-04  (-0.7020982E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7709401 magnetization 

  free energy =  -0.143230879680E+04  energy without entropy=  -0.143223090606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0417: real time    0.0422
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.81533-17181.95839-17195.67725  -143.02478  -719.90461  -229.87002
  Hartree  2632.08877  2609.71042  2524.48302  -168.88565  -599.07878  -190.49914
  E(xc)   -3994.83168 -3992.43707 -3993.84507     0.43577    -1.76983    -0.37518
  Local    2147.27389  2275.00015  2382.49614   309.29785  1324.14396   415.42049
  n-local -2673.90736 -2673.90736 -2673.90736     0.00000     0.00000     0.00000
  augment  1410.22526  1410.22526  1410.22526     0.00000     0.00000     0.00000
  Kinetic 10514.19316 10505.43784 10508.46368     9.20833    -4.48580     9.36430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.40476   -23.56063   -13.39306     7.03152    -1.09506     4.04045
  in kB      -8.10147   -16.73648    -9.51387     4.99490    -0.77789     2.87016
  external pressure =      -11.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      7.15 kB
  Total+kin.    11.191      -0.010      10.276       4.665       1.807       3.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.30879680 eV

  energy  without entropy=    -1432.23090606  energy(sigma->0) =    -1432.28283322
 
 d Force =-0.2851491E+00[-0.408E+00,-0.162E+00]  d Energy =-0.2857798E+00 0.631E-03
 d Force =-0.3701782E+01[-0.574E+01,-0.166E+01]  d Ewald  =-0.3701791E+01 0.890E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.308797  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.910109 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5424: real time    0.6096
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4648.78       4560.47

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5928: real time   15.9207


--------------------------------------- Iteration    922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.1136
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.7370: real time    3.7374
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.9414

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2499188E+00  (-0.5087259E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7791058 magnetization 

  free energy =  -0.143205886211E+04  energy without entropy=  -0.143197651320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0782
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6857: real time    3.6861
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8133: real time    3.8578

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8957239E-02  (-0.9643033E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7766896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.1981  1.9759  1.9759  1.5527  1.4050  1.4050  1.4189  0.9311  0.9311  1.0543
  1.0543  1.0093  1.0093  1.0600  0.6555  0.6555  0.4408  0.4408  0.5247  0.5247
  0.6393  0.1739  0.5410  0.5410  0.2386  0.2608  0.2608  0.4461  0.4461  0.4912
  0.4151  0.4151  0.3427  0.3427  0.3597  0.3950  0.4051

  free energy =  -0.143206781935E+04  energy without entropy=  -0.143198559522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0820
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4207: real time    3.4210
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5504: real time    3.5981

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4329614E-03  (-0.5368046E-03)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7778344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1765  1.9926  1.9926  1.5891  1.4075  1.4075  1.4437  1.1519  1.1519  1.0451
  1.0451  1.0096  0.9034  0.9034  0.6859  0.6859  0.5561  0.5561  0.6418  0.4407
  0.4407  0.5711  0.5711  0.1699  0.4393  0.4393  0.2322  0.2531  0.2531  0.4655
  0.4655  0.4160  0.4160  0.3396  0.3703  0.3703  0.4045  0.3944

  free energy =  -0.143206825232E+04  energy without entropy=  -0.143198584382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    922(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0856
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2385: real time    2.2387
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3196: real time    2.3519

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3430713E-04  (-0.6061339E-04)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7778344 magnetization 

  free energy =  -0.143206828662E+04  energy without entropy=  -0.143198599882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5677: real time    0.5679
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0435: real time    0.0436
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.99938-17180.51800-17199.82825  -128.62950  -722.88283  -230.81328
  Hartree  2639.33882  2609.56547  2520.62110  -161.24734  -604.77797  -192.78245
  E(xc)   -3994.77609 -3992.37095 -3993.97571     0.48272    -1.59032    -0.52093
  Local    2134.91466  2273.98932  2391.18379   287.39663  1333.09700   419.23957
  n-local -2674.74067 -2674.74067 -2674.74067     0.00000     0.00000     0.00000
  augment  1410.13214  1410.13214  1410.13214     0.00000     0.00000     0.00000
  Kinetic 10514.03117 10507.05925 10508.77084     9.42733    -4.75069     9.31580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.73082   -22.51493   -13.46824     7.42985    -0.90481     4.43872
  in kB      -8.33308   -15.99366    -9.56727     5.27785    -0.64274     3.15308
  external pressure =      -11.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.32 kB
  Total+kin.    10.791       0.799      10.356       5.052       1.943       3.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06828662 eV

  energy  without entropy=    -1431.98599882  energy(sigma->0) =    -1432.04085735
 
 d Force =-0.2398977E+00[-0.363E+00,-0.117E+00]  d Energy =-0.2405102E+00 0.613E-03
 d Force =-0.3105077E+01[-0.515E+01,-0.106E+01]  d Ewald  =-0.3105098E+01 0.212E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1267


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.068287  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.669599 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5482: real time    0.6317
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4648.36       4558.78

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5406: real time   15.9403


--------------------------------------- Iteration    923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0754
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7390: real time    3.7393
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.9041

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2043520E+00  (-0.6573946E-02)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7839562 magnetization 

  free energy =  -0.143186390033E+04  energy without entropy=  -0.143177658493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0726: real time    0.1000
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6721: real time    3.6728
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8393: real time    3.8687

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1003174E-01  (-0.1071654E-01)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7804036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.0921  2.0553  2.0553  1.7821  1.4197  1.4197  1.4461  1.4461  0.9678  0.9678
  0.9315  0.9315  0.7889  0.7889  0.8765  0.4238  0.4238  0.5550  0.5550  0.6105
  0.4265  0.4265  0.1966  0.5081  0.2653  0.3401  0.3401  0.4741  0.3231  0.3231
  0.4293  0.3865  0.3865  0.3831  0.3618

  free energy =  -0.143187393206E+04  energy without entropy=  -0.143178671524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0704
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4313: real time    3.4316
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5618: real time    3.5962

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4608158E-03  (-0.5847764E-03)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7824637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.0983  2.0511  2.0511  1.7821  1.4299  1.4299  1.4566  1.4566  0.9454  0.9454
  1.0164  0.8240  0.8240  0.8904  0.8904  0.4303  0.4303  0.5222  0.5222  0.1918
  0.5741  0.5741  0.4102  0.4102  0.5493  0.5493  0.2647  0.3266  0.3266  0.3204
  0.3204  0.4108  0.4108  0.4166  0.3739  0.3739

  free energy =  -0.143187439288E+04  energy without entropy=  -0.143178716716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    923(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0674
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2597: real time    2.2602
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3221: real time    2.3549

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4394401E-04  (-0.6348034E-04)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7824637 magnetization 

  free energy =  -0.143187443682E+04  energy without entropy=  -0.143178715333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17059.41190-17178.61128-17204.83374  -114.03562  -725.14128  -231.62770
  Hartree  2646.26040  2609.43995  2516.64229  -153.63853  -609.85733  -194.92021
  E(xc)   -3994.67475 -3992.27871 -3994.07220     0.52505    -1.40576    -0.66116
  Local    2122.98805  2272.51470  2400.76272   265.48409  1340.66643   422.79510
  n-local -2675.56117 -2675.56117 -2675.56117     0.00000     0.00000     0.00000
  augment  1410.06979  1410.06979  1410.06979     0.00000     0.00000     0.00000
  Kinetic 10513.77825 10508.62026 10509.00246     9.54915    -4.94992     9.26739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.18279   -21.43792   -13.62132     7.88415    -0.68786     4.85343
  in kB      -8.65415   -15.22860    -9.67602     5.60057    -0.48863     3.44767
  external pressure =      -11.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      7.44 kB
  Total+kin.    10.297       1.645      10.372       5.469       2.089       4.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.87443682 eV

  energy  without entropy=    -1431.78715333  energy(sigma->0) =    -1431.84534232
 
 d Force =-0.1934263E+00[-0.317E+00,-0.700E-01]  d Energy =-0.1938498E+00 0.424E-03
 d Force =-0.2488672E+01[-0.454E+01,-0.437E+00]  d Ewald  =-0.2488693E+01 0.204E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.874437  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.475749 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5442: real time    0.6117
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4647.80       4556.95

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.5575: real time   15.8624


--------------------------------------- Iteration    924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0953
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7142: real time    3.7152
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8457: real time    3.9010

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1570602E+00  (-0.5674775E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.7892167 magnetization 

  free energy =  -0.143171733268E+04  energy without entropy=  -0.143162498026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0739
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6786: real time    3.6789
       DOS:  cpu time    0.0020: real time    0.0075
    CHARGE:  cpu time    0.0592: real time    0.0603
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8533

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9133063E-02  (-0.9840427E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.7887700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.0929  2.0532  2.0532  1.7981  1.4749  1.4749  1.3991  1.3991  1.1107  1.1107
  0.9318  0.9318  0.8681  0.8681  0.8377  0.6822  0.6822  0.1726  0.4202  0.4202
  0.5549  0.5549  0.4192  0.4192  0.5749  0.5194  0.5194  0.2664  0.3434  0.3434
  0.4080  0.4080  0.3142  0.3432  0.3432  0.4237  0.3950  0.3742

  free energy =  -0.143172646575E+04  energy without entropy=  -0.143163392894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1101
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    3.4018: real time    3.4021
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5769: real time    3.6079

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3770121E-03  (-0.5322756E-03)
 number of electron     895.9999616 magnetization 
 augmentation part      199.7873780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.0927  2.0521  2.0521  1.8118  1.4987  1.4987  1.4311  1.4311  1.1404  1.1404
  0.9604  0.9604  0.8541  0.8541  0.7391  0.7391  0.8322  0.4268  0.4268  0.1734
  0.6112  0.6112  0.5444  0.5444  0.4217  0.4217  0.5267  0.5267  0.2679  0.3422
  0.3422  0.4217  0.4217  0.3172  0.3414  0.3414  0.3980  0.3980  0.3698

  free energy =  -0.143172684276E+04  energy without entropy=  -0.143163455086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    924(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0773
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2645: real time    2.2648
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3281: real time    2.3699

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3715878E-04  (-0.5935462E-04)
 number of electron     895.9999616 magnetization 
 augmentation part      199.7873780 magnetization 

  free energy =  -0.143172687992E+04  energy without entropy=  -0.143163448745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.00852-17176.26715-17210.71392   -99.33662  -726.59943  -232.33971
  Hartree  2653.23867  2609.11405  2512.22768  -146.10448  -614.20857  -196.88301
  E(xc)   -3994.53203 -3992.16751 -3994.14115     0.56223    -1.22047    -0.79670
  Local    2111.06784  2270.86268  2411.60933   243.68434  1346.68247   426.04773
  n-local -2676.31497 -2676.31497 -2676.31497     0.00000     0.00000     0.00000
  augment  1410.02471  1410.02471  1410.02471     0.00000     0.00000     0.00000
  Kinetic 10513.43374 10510.06210 10509.14674     9.59268    -5.06442     9.25102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.72204   -20.31757   -13.79306     8.39815    -0.41043     5.27934
  in kB      -9.03721   -14.43275    -9.79801     5.96570    -0.29155     3.75022
  external pressure =      -11.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.55 kB
  Total+kin.     9.744       2.532      10.362       5.914       2.266       4.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.72687992 eV

  energy  without entropy=    -1431.63448745  energy(sigma->0) =    -1431.69608243
 
 d Force =-0.1474670E+00[-0.272E+00,-0.232E-01]  d Energy =-0.1475569E+00 0.900E-04
 d Force =-0.1867363E+01[-0.393E+01, 0.192E+00]  d Ewald  =-0.1867399E+01 0.356E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1199


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.726880  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.328192 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5246: real time    0.6009
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4648.92       4560.05

    ORTHCH:  cpu time    0.2571: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5036: real time   15.8574


--------------------------------------- Iteration    925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0803
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7229: real time    3.7233
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8515: real time    3.8934

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1134134E+00  (-0.5517906E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7923219 magnetization 

  free energy =  -0.143161342936E+04  energy without entropy=  -0.143151594982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0724
    SETDIJ:  cpu time    0.0252: real time    0.0261
     EDDAV:  cpu time    3.6692: real time    3.6695
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8374

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9544003E-02  (-0.1033348E-01)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7881218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.0132  2.0132  1.9155  1.9155  1.7632  1.3263  1.3263  1.1235  1.0007  1.0007
  0.9374  0.9374  0.7124  0.7124  0.7942  0.7942  0.6855  0.4810  0.4810  0.1911
  0.4706  0.4706  0.2342  0.4936  0.4936  0.4622  0.4622  0.3138  0.3345  0.3345
  0.4422  0.4104  0.4104  0.3650  0.3650  0.3849

  free energy =  -0.143162297336E+04  energy without entropy=  -0.143152542494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0927
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5140: real time    3.5143
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6640: real time    3.7010

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3872742E-03  (-0.6151729E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7898060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.0331  2.0331  1.9575  1.9575  1.7429  1.3694  1.3694  1.1971  1.1971  0.9519
  0.9519  0.8801  0.8801  0.6801  0.6801  0.7302  0.7302  0.4843  0.4843  0.1882
  0.5342  0.5342  0.4518  0.4518  0.2477  0.4802  0.4802  0.3894  0.3894  0.3973
  0.3973  0.3344  0.3344  0.3530  0.3530  0.4183  0.3850

  free energy =  -0.143162336063E+04  energy without entropy=  -0.143152600438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    925(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0712
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2877: real time    2.2879
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3512: real time    2.3867

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5853391E-05  (-0.7357227E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7898060 magnetization 

  free energy =  -0.143162336649E+04  energy without entropy=  -0.143152599604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5554: real time    0.5556
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17048.75790-17173.52251-17217.45519   -84.63114  -727.17448  -232.97467
  Hartree  2660.17851  2608.63180  2507.12264  -138.62293  -617.80840  -198.99531
  E(xc)   -3994.37390 -3992.06128 -3994.20199     0.59401    -1.03857    -0.92489
  Local    2099.11624  2268.91151  2423.89060   222.06028  1351.04130   429.39202
  n-local -2677.00741 -2677.00741 -2677.00741     0.00000     0.00000     0.00000
  augment  1409.93528  1409.93528  1409.93528     0.00000     0.00000     0.00000
  Kinetic 10512.98018 10511.32359 10509.13886     9.54858    -5.09182     9.22932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.56047   -19.42050   -14.20869     8.94880    -0.07197     5.72646
  in kB      -9.63279   -13.79551   -10.09326     6.35685    -0.05113     4.06784
  external pressure =      -11.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      7.47 kB
  Total+kin.     8.987       3.269      10.161       6.370       2.477       4.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.62336649 eV

  energy  without entropy=    -1431.52599604  energy(sigma->0) =    -1431.59090967
 
 d Force =-0.1034827E+00[-0.229E+00, 0.219E-01]  d Energy =-0.1035134E+00 0.307E-04
 d Force =-0.1253649E+01[-0.332E+01, 0.814E+00]  d Ewald  =-0.1253729E+01 0.794E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.623366  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.224679 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5166: real time    0.5699
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4648.22       4558.64

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6062: real time   15.8794


--------------------------------------- Iteration    926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1342
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7181: real time    3.7184
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.9419

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7406706E-01  (-0.5884849E-02)
 number of electron     895.9999767 magnetization 
 augmentation part      199.7900798 magnetization 

  free energy =  -0.143154929357E+04  energy without entropy=  -0.143144728806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0773
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6580: real time    3.6583
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.7878: real time    3.8324

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1031281E-01  (-0.1108367E-01)
 number of electron     895.9999766 magnetization 
 augmentation part      199.7843703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.0606  2.0606  2.0680  2.0680  1.8693  1.4068  1.4068  1.2283  1.2283  1.0281
  1.0281  0.8525  0.8525  0.8502  0.8502  0.6193  0.6193  0.6811  0.6811  0.5247
  0.5247  0.4682  0.4682  0.2119  0.2119  0.5017  0.5017  0.4210  0.4210  0.3029
  0.3430  0.3430  0.4145  0.4145  0.3549  0.3549  0.3877  0.4322  0.4269

  free energy =  -0.143155960639E+04  energy without entropy=  -0.143145795653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0914
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4097: real time    3.4100
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5530: real time    3.5955

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4262353E-03  (-0.6206191E-03)
 number of electron     895.9999767 magnetization 
 augmentation part      199.7888557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.0557  2.0557  2.0187  2.0187  1.4816  1.2353  1.2353  1.2123  1.2123  1.0943
  1.0943  0.8284  0.8284  0.6353  0.6353  0.2078  0.2078  0.5867  0.5867  0.4143
  0.4143  0.5445  0.5249  0.5249  0.4209  0.4209  0.3197  0.4445  0.3570  0.3767
  0.3767  0.4123  0.4123  0.4040  0.4040

  free energy =  -0.143156003262E+04  energy without entropy=  -0.143145819338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    926(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0715
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2986: real time    2.2988
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3705: real time    2.3981

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4131895E-04  (-0.7263074E-04)
 number of electron     895.9999767 magnetization 
 augmentation part      199.7888557 magnetization 

  free energy =  -0.143156007394E+04  energy without entropy=  -0.143145833595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0065: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17043.64433-17170.42052-17225.01057   -70.02053  -726.78755  -233.55678
  Hartree  2666.84363  2607.99116  2502.05298  -131.37793  -620.50681  -200.79022
  E(xc)   -3994.19146 -3991.95687 -3994.24153     0.62285    -0.85976    -1.04495
  Local    2087.39739  2266.69105  2436.74568   200.90712  1353.51614   432.29738
  n-local -2677.62652 -2677.62652 -2677.62652     0.00000     0.00000     0.00000
  augment  1409.81404  1409.81404  1409.81404     0.00000     0.00000     0.00000
  Kinetic 10512.47182 10512.43799 10509.07290     9.40521    -5.01865     9.21949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.56691   -18.70113   -14.82449     9.53673     0.34337     6.12491
  in kB     -10.34772   -13.28450   -10.53070     6.77449     0.24392     4.35088
  external pressure =      -11.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.27 kB
  Total+kin.     8.126       3.884       9.795       6.836       2.731       5.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.56007394 eV

  energy  without entropy=    -1431.45833595  energy(sigma->0) =    -1431.52616128
 
 d Force =-0.6320660E-01[-0.190E+00, 0.641E-01]  d Energy =-0.6329255E-01 0.859E-04
 d Force =-0.6598744E+00[-0.274E+01, 0.142E+01]  d Ewald  =-0.6600044E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1294


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.560074  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.161387 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5133: real time    0.6188
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4643.86       4559.48

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.5043: real time   15.9370


--------------------------------------- Iteration    927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0921
    SETDIJ:  cpu time    0.0243: real time    0.0260
     EDDAV:  cpu time    3.6941: real time    3.6945
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8213: real time    3.8783

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3837894E-01  (-0.5218606E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7876959 magnetization 

  free energy =  -0.143152165368E+04  energy without entropy=  -0.143141684559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0644
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5965: real time    3.5968
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7382: real time    3.7584

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9672111E-02  (-0.1043389E-01)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7859326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.0539  2.0539  2.0562  2.0562  1.7805  1.4396  1.2000  1.2000  1.2050  1.2050
  1.0283  0.8796  0.8796  0.6381  0.6381  0.6390  0.6390  0.5996  0.5996  0.2078
  0.2078  0.4232  0.4232  0.5203  0.5203  0.4255  0.4255  0.3745  0.3745  0.3246
  0.3673  0.3673  0.3875  0.3875  0.4437  0.4437  0.5010

  free energy =  -0.143153132579E+04  energy without entropy=  -0.143142644687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3902: real time    3.3907
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5285: real time    3.5542

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3624893E-03  (-0.6138794E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7876147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.3324  2.0691  2.0176  2.0176  1.8166  1.4446  1.2354  1.2354  1.2006  1.2006
  0.9746  0.9156  0.9156  0.6380  0.6380  0.7159  0.7159  0.5960  0.5960  0.2071
  0.2071  0.4687  0.4687  0.4020  0.4020  0.5210  0.5210  0.3885  0.3885  0.3236
  0.4234  0.4234  0.3691  0.3691  0.3633  0.4504  0.4504  0.4152

  free energy =  -0.143153168828E+04  energy without entropy=  -0.143142659438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    927(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3301: real time    2.3303
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4052: real time    2.4281

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2505415E-04  (-0.7268726E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7876147 magnetization 

  free energy =  -0.143153171334E+04  energy without entropy=  -0.143142668996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5610: real time    0.5619
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0434: real time    0.0436
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.66779-17167.01111-17233.29703   -55.60659  -725.36727  -234.10573
  Hartree  2673.77610  2607.27939  2496.52711  -124.29737  -622.55373  -202.57717
  E(xc)   -3993.97666 -3991.83535 -3994.24220     0.64972    -0.68699    -1.15119
  Local    2075.48049  2264.32291  2450.77191   180.23034  1354.32313   435.15542
  n-local -2678.19435 -2678.19435 -2678.19435     0.00000     0.00000     0.00000
  augment  1409.73030  1409.73030  1409.73030     0.00000     0.00000     0.00000
  Kinetic 10511.94993 10513.35437 10508.93479     9.16081    -4.84588     9.17680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.53346   -17.98534   -15.40094    10.13692     0.86926     6.49812
  in kB     -11.03432   -12.77603   -10.94018     7.20084     0.61749     4.61600
  external pressure =      -11.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.08 kB
  Total+kin.     7.313       4.499       9.432       7.294       3.053       5.450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.53171334 eV

  energy  without entropy=    -1431.42668996  energy(sigma->0) =    -1431.49670554
 
 d Force =-0.2813921E-01[-0.157E+00, 0.101E+00]  d Energy =-0.2836060E-01 0.221E-03
 d Force =-0.9960811E-01[-0.219E+01, 0.199E+01]  d Ewald  =-0.9979830E-01 0.190E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.531713  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.133026 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5297: real time    0.6322
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4645.27       4557.23

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4407: real time   15.7989


--------------------------------------- Iteration    928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0790
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6839: real time    3.6842
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8099: real time    3.8522

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.9434562E-02  (-0.5008096E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7902324 magnetization 

  free energy =  -0.143152225372E+04  energy without entropy=  -0.143141499206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0726
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6639: real time    3.6642
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8319

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9543802E-02  (-0.1026906E-01)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7867954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2987  2.1757  1.9586  1.9586  1.7471  1.2680  1.2680  1.0946  1.0946  0.8857
  0.8857  0.8721  0.7935  0.7935  0.4674  0.4674  0.1836  0.5444  0.5444  0.4691
  0.4691  0.5693  0.5456  0.5456  0.2647  0.3976  0.3976  0.3267  0.3622  0.3622
  0.3591  0.4539  0.4539  0.4571  0.4285

  free energy =  -0.143153179752E+04  energy without entropy=  -0.143142484062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0676
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.4220: real time    3.4223
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5596: real time    3.5849

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4342392E-03  (-0.5800247E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7868880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2993  2.1374  1.9784  1.9784  1.7594  1.3871  1.3871  1.0766  1.0766  0.9242
  0.9242  0.8277  0.7984  0.7984  0.4838  0.4838  0.6342  0.6342  0.1828  0.5344
  0.5344  0.4420  0.4420  0.5653  0.4615  0.4615  0.2642  0.4514  0.4514  0.4196
  0.4196  0.3208  0.3981  0.3593  0.3593  0.3590

  free energy =  -0.143153223176E+04  energy without entropy=  -0.143142512902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    928(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0689
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2886: real time    2.2888
       DOS:  cpu time    0.0021: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    2.3654: real time    2.4112

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3513313E-04  (-0.6684347E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7868880 magnetization 

  free energy =  -0.143153226689E+04  energy without entropy=  -0.143142523419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.2059: real time    0.2059
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17033.84404-17163.34637-17242.20444   -41.49054  -722.85619  -234.63869
  Hartree  2680.21737  2606.34635  2491.05776  -117.35641  -623.19740  -204.28472
  E(xc)   -3993.74574 -3991.71023 -3994.21267     0.67742    -0.52403    -1.24687
  Local    2064.08808  2262.01064  2465.30887   160.07280  1352.61722   437.89705
  n-local -2678.69475 -2678.69475 -2678.69475     0.00000     0.00000     0.00000
  augment  1409.64840  1409.64840  1409.64840     0.00000     0.00000     0.00000
  Kinetic 10511.44065 10514.05559 10508.67562     8.80477    -4.58692     9.11524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.52151   -17.32186   -16.05269    10.70804     1.45269     6.84201
  in kB     -11.73619   -12.30472   -11.40316     7.60655     1.03193     4.86028
  external pressure =      -11.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.86 kB
  Total+kin.     6.509       5.077       8.987       7.716       3.407       5.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.53226689 eV

  energy  without entropy=    -1431.42523419  energy(sigma->0) =    -1431.49658933
 
 d Force = 0.7534361E-03[-0.131E+00, 0.133E+00]  d Energy = 0.5535580E-03 0.200E-03
 d Force = 0.4189558E+00[-0.168E+01, 0.252E+01]  d Ewald  = 0.4186727E+00 0.283E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1452


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.532267  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.133579 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5236: real time    0.6467
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4645.27       4557.23

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4841: real time   15.8802


--------------------------------------- Iteration    929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0715
    SETDIJ:  cpu time    0.0241: real time    0.0244
     EDDAV:  cpu time    3.7463: real time    3.7466
       DOS:  cpu time    0.0023: real time   46.2777
    CHARGE:  cpu time    0.0595: real time    0.0680
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time   50.1910

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1386854E-01  (-0.4708667E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7871038 magnetization 

  free energy =  -0.143154610030E+04  energy without entropy=  -0.143143794776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.3015
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6583: real time    3.6586
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8043: real time    4.0553

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9041746E-02  (-0.9688606E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7837502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.3177  2.0474  2.0474  1.8961  1.8961  1.6641  1.1328  1.1328  1.1292  1.1292
  0.9101  0.9101  0.4585  0.4585  0.7743  0.7743  0.7306  0.7306  0.5105  0.5105
  0.1816  0.5421  0.5421  0.2312  0.5932  0.4565  0.4565  0.5432  0.3543  0.3543
  0.4038  0.4038  0.3484  0.3484  0.3613  0.3888  0.4479  0.4325

  free energy =  -0.143155514205E+04  energy without entropy=  -0.143144721101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0808
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3893: real time    3.3897
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5370: real time    3.5662

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3776153E-03  (-0.5290380E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7843825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2861  2.0487  2.0487  1.8927  1.8927  1.6423  1.1337  1.1337  1.1072  1.1072
  0.9053  0.9053  0.7765  0.7765  0.7738  0.7738  0.4553  0.4553  0.5227  0.5227
  0.2136  0.2136  0.5861  0.5861  0.3990  0.3990  0.4836  0.4836  0.5555  0.4275
  0.4275  0.4571  0.3645  0.3645  0.3541  0.3541  0.4323  0.3637  0.3898

  free energy =  -0.143155551966E+04  energy without entropy=  -0.143144748896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    929(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0645
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2156: real time    2.2158
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2797: real time    2.3084

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3241198E-04  (-0.5563069E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7843825 magnetization 

  free energy =  -0.143155555207E+04  energy without entropy=  -0.143144754069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5637: real time    0.5641
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0419
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17029.20551-17159.48451-17251.59565   -27.77040  -719.21031  -235.16966
  Hartree  2686.74927  2605.36335  2485.63591  -110.60525  -623.32003  -205.75750
  E(xc)   -3993.50451 -3991.58776 -3994.15577     0.70636    -0.36697    -1.32908
  Local    2052.69042  2259.60437  2480.17519   140.55791  1349.32564   440.35756
  n-local -2679.16360 -2679.16360 -2679.16360     0.00000     0.00000     0.00000
  augment  1409.56429  1409.56429  1409.56429     0.00000     0.00000     0.00000
  Kinetic 10510.97252 10514.53305 10508.37886     8.33460    -4.26064     9.00687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.52860   -16.80228   -16.79224    11.22321     2.16770     7.10818
  in kB     -12.45158   -11.93564   -11.92851     7.97250     1.53985     5.04936
  external pressure =      -12.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.57 kB
  Total+kin.     5.719       5.550       8.450       8.083       3.847       5.986


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.55555207 eV

  energy  without entropy=    -1431.44754069  energy(sigma->0) =    -1431.51954828
 
 d Force = 0.2340426E-01[-0.110E+00, 0.157E+00]  d Energy = 0.2328518E-01 0.119E-03
 d Force = 0.8913078E+00[-0.122E+01, 0.300E+01]  d Ewald  = 0.8909083E+00 0.400E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.555552  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.156865 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5273: real time    0.6642
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4639.36       4557.38

    ORTHCH:  cpu time    0.2628: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.4460: real time   62.2979


--------------------------------------- Iteration    930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1082
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7181: real time    3.7184
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8444: real time    3.9168

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3179073E-01  (-0.4780836E-02)
 number of electron     895.9999644 magnetization 
 augmentation part      199.7836979 magnetization 

  free energy =  -0.143158731039E+04  energy without entropy=  -0.143147886335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0772
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6770: real time    3.6773
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8496

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8438446E-02  (-0.9107229E-02)
 number of electron     895.9999644 magnetization 
 augmentation part      199.7828033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0547  2.0547  2.0290  1.8508  1.6113  1.6113  1.1735  1.1735  0.8596  0.8596
  0.9239  0.9239  0.4673  0.4673  0.7650  0.7650  0.7558  0.4273  0.4273  0.5482
  0.5482  0.5488  0.5488  0.4592  0.4592  0.2411  0.2411  0.3106  0.3106  0.3396
  0.3396  0.3873  0.3873  0.4528  0.4029  0.4108

  free energy =  -0.143159574884E+04  energy without entropy=  -0.143148730196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3966: real time    3.3970
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5346: real time    3.5558

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3608671E-03  (-0.4831692E-03)
 number of electron     895.9999644 magnetization 
 augmentation part      199.7821050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.0282  2.0282  2.0272  1.8038  1.7255  1.7255  1.1686  1.1686  0.8484  0.8484
  0.9235  0.9235  0.8108  0.8108  0.4712  0.4712  0.7605  0.4723  0.4723  0.6345
  0.5159  0.5159  0.5475  0.5475  0.4183  0.4183  0.2413  0.2413  0.3988  0.3988
  0.3163  0.3163  0.3487  0.3487  0.3910  0.4326  0.4326

  free energy =  -0.143159610971E+04  energy without entropy=  -0.143148765825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    930(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0742
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1898: real time    2.1901
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2660: real time    2.2919

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4080913E-04  (-0.5393599E-04)
 number of electron     895.9999644 magnetization 
 augmentation part      199.7821050 magnetization 

  free energy =  -0.143159615052E+04  energy without entropy=  -0.143148773484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2066: real time    0.2066
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17024.79335-17155.48969-17261.31473   -14.53909  -714.40229  -235.70846
  Hartree  2692.58307  2604.33106  2480.14938  -104.05707  -622.10220  -207.20008
  E(xc)   -3993.25443 -3991.46476 -3994.06962     0.73557    -0.21842    -1.39585
  Local    2042.11246  2257.10486  2495.30118   121.74016  1343.53490   442.80893
  n-local -2679.63933 -2679.63933 -2679.63933     0.00000     0.00000     0.00000
  augment  1409.49263  1409.49263  1409.49263     0.00000     0.00000     0.00000
  Kinetic 10510.59443 10514.81414 10508.07482     7.77400    -3.89209     8.83394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.53600   -16.48257   -17.63715    11.65358     2.91990     7.33849
  in kB     -13.16720   -11.70853   -12.52870     8.27822     2.07418     5.21296
  external pressure =      -12.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.21 kB
  Total+kin.     4.957       5.878       7.809       8.377       4.308       6.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.59615052 eV

  energy  without entropy=    -1431.48773484  energy(sigma->0) =    -1431.56001196
 
 d Force = 0.4061168E-01[-0.948E-01, 0.176E+00]  d Energy = 0.4059844E-01 0.132E-04
 d Force = 0.1312076E+01[-0.806E+00, 0.343E+01]  d Ewald  = 0.1311582E+01 0.493E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.596151  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.197463 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5309: real time    0.5968
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4633.73       4558.50

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4131: real time   15.7206


--------------------------------------- Iteration    931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0855
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7129: real time    3.7132
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8407: real time    3.8896

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4287006E-01  (-0.5530988E-02)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7813258 magnetization 

  free energy =  -0.143163897977E+04  energy without entropy=  -0.143152996310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0667
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6728: real time    3.6732
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8343

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9374025E-02  (-0.9965638E-02)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7792736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  1.9959  1.9959  2.0452  1.9384  1.7546  1.7546  0.9744  0.9744  1.0607  1.0607
  1.0254  1.0028  1.0028  0.7736  0.7736  0.4566  0.4566  0.6447  0.6447  0.5915
  0.5915  0.5206  0.5206  0.4281  0.4281  0.5130  0.5130  0.2625  0.2625  0.3871
  0.3871  0.4437  0.4394  0.3443  0.3443  0.3056  0.3589  0.3589  0.3669

  free energy =  -0.143164835380E+04  energy without entropy=  -0.143153940487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0636
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3764: real time    3.3767
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5106: real time    3.5348

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4110491E-03  (-0.5501473E-03)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7793513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.2144  2.1489  1.9025  1.9025  1.7078  1.1297  1.1297  1.0019  1.0019  1.1036
  0.9347  0.9347  0.7910  0.7910  0.7112  0.4509  0.4509  0.5966  0.5966  0.5541
  0.5541  0.2537  0.2537  0.4148  0.4148  0.5333  0.3083  0.3383  0.3383  0.3506
  0.3506  0.4476  0.4476  0.4017  0.4604

  free energy =  -0.143164876484E+04  energy without entropy=  -0.143153977888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    931(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0828
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    2.2650: real time    2.2652
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3322: real time    2.3764

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4005584E-04  (-0.6143192E-04)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7793513 magnetization 

  free energy =  -0.143164880490E+04  energy without entropy=  -0.143153984805E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0428
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17020.65549-17151.42893-17271.19184    -1.88237  -708.42118  -236.26086
  Hartree  2697.92248  2602.99392  2475.07465   -97.78172  -619.75611  -208.37275
  E(xc)   -3993.00234 -3991.34201 -3993.95749     0.76616    -0.08033    -1.45021
  Local    2032.25034  2254.90359  2510.05632   103.76283  1335.45539   444.97029
  n-local -2680.13779 -2680.13779 -2680.13779     0.00000     0.00000     0.00000
  augment  1409.42706  1409.42706  1409.42706     0.00000     0.00000     0.00000
  Kinetic 10510.30852 10514.86719 10507.80301     7.13590    -3.48047     8.59177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.51869   -16.34843   -18.55755    12.00080     3.71730     7.47823
  in kB     -13.86526   -11.61324   -13.18251     8.52487     2.64062     5.31222
  external pressure =      -12.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.80 kB
  Total+kin.     4.241       6.071       7.085       8.603       4.798       6.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.64880490 eV

  energy  without entropy=    -1431.53984805  energy(sigma->0) =    -1431.61248595
 
 d Force = 0.5267107E-01[-0.844E-01, 0.190E+00]  d Energy = 0.5265438E-01 0.167E-04
 d Force = 0.1679327E+01[-0.448E+00, 0.381E+01]  d Ewald  = 0.1678701E+01 0.626E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1278


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.648805  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.250117 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5305: real time    0.6395
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4634.16       4561.45

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4499: real time   15.7989


--------------------------------------- Iteration    932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0623
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7109: real time    3.7113
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8386: real time    3.8633

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5062179E-01  (-0.5423066E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7793789 magnetization 

  free energy =  -0.143169938664E+04  energy without entropy=  -0.143158883603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0676
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6539: real time    3.6542
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8171

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9400743E-02  (-0.1000644E-01)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7771051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2174  2.0109  2.0109  1.9832  1.5611  1.3496  1.3496  1.1194  1.1194  1.1194
  0.9223  0.9223  0.8007  0.8007  0.7938  0.6186  0.6186  0.5424  0.5424  0.3795
  0.3795  0.5553  0.5553  0.2326  0.2636  0.2636  0.4279  0.4279  0.5127  0.4646
  0.4646  0.3189  0.3345  0.3418  0.3418  0.4028  0.4028

  free energy =  -0.143170878738E+04  energy without entropy=  -0.143159846859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0643
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3470: real time    3.3473
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4851: real time    3.5056

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4582549E-03  (-0.5522023E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7770239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2238  2.0577  1.9214  1.9214  1.6016  1.3876  1.3876  1.1868  1.1868  1.1226
  0.9037  0.9037  0.9128  0.8327  0.8327  0.6317  0.6317  0.5736  0.5736  0.5649
  0.5649  0.2462  0.2462  0.2289  0.3767  0.3767  0.5220  0.5220  0.4306  0.4306
  0.4340  0.4340  0.3015  0.3655  0.3655  0.3406  0.3406  0.3867

  free energy =  -0.143170924564E+04  energy without entropy=  -0.143159896146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    932(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0849
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2970: real time    2.2974
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3785: real time    2.4102

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4901481E-04  (-0.6544386E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7770239 magnetization 

  free energy =  -0.143170929465E+04  energy without entropy=  -0.143159900047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0714: real time    0.0714
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1991: real time    0.1992
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17016.84521-17147.37313-17281.04881    10.12357  -701.26937  -236.82775
  Hartree  2703.04440  2601.47872  2470.17141   -91.55986  -616.41779  -209.43304
  E(xc)   -3992.75430 -3991.22419 -3993.82675     0.79934     0.04511    -1.48993
  Local    2022.91095  2252.97858  2524.53067    86.42145  1325.23885   447.03179
  n-local -2680.63075 -2680.63075 -2680.63075     0.00000     0.00000     0.00000
  augment  1409.35507  1409.35507  1409.35507     0.00000     0.00000     0.00000
  Kinetic 10510.08465 10514.68734 10507.59046     6.45258    -3.04734     8.27901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.46668   -16.35983   -19.49018    12.23708     4.54946     7.56007
  in kB     -14.53867   -11.62134   -13.84501     8.69271     3.23175     5.37036
  external pressure =      -13.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.35 kB
  Total+kin.     3.577       6.158       6.325       8.745       5.311       6.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.70929465 eV

  energy  without entropy=    -1431.59900047  energy(sigma->0) =    -1431.67252992
 
 d Force = 0.6056762E-01[-0.773E-01, 0.198E+00]  d Energy = 0.6048975E-01 0.779E-04
 d Force = 0.1991481E+01[-0.143E+00, 0.413E+01]  d Ewald  = 0.1990756E+01 0.725E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.709295  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.310607 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5210: real time    0.6757
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4631.48       4560.61

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4436: real time   15.8029


--------------------------------------- Iteration    933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7097: real time    3.7100
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8374: real time    3.8602

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5656588E-01  (-0.3894134E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7752099 magnetization 

  free energy =  -0.143176581152E+04  energy without entropy=  -0.143165314316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0741
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6537: real time    3.6540
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8239

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8109166E-02  (-0.8700645E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7745447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.2230  2.0530  1.8592  1.8592  1.5986  1.5986  1.4565  1.1206  1.0084  1.0084
  0.8775  0.8775  0.8438  0.8438  0.6232  0.6232  0.2239  0.2239  0.4758  0.4758
  0.5541  0.5541  0.4923  0.4923  0.3089  0.3089  0.4925  0.3982  0.3982  0.3578
  0.3578  0.3496  0.4286  0.4286  0.3903

  free energy =  -0.143177392068E+04  energy without entropy=  -0.143166111630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4098: real time    3.4101
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5398: real time    3.5741

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3495454E-03  (-0.4768532E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7739643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2527  2.0886  1.8746  1.8746  1.5802  1.5802  1.5243  1.1665  1.0383  1.0383
  0.8985  0.8985  0.8528  0.8528  0.6470  0.6470  0.2401  0.2401  0.5616  0.5616
  0.4822  0.4822  0.5411  0.5411  0.4101  0.4101  0.2903  0.2903  0.4390  0.4390
  0.4059  0.4059  0.3615  0.3615  0.3426  0.3731

  free energy =  -0.143177427023E+04  energy without entropy=  -0.143166166683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    933(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0668
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1394: real time    2.1396
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2109: real time    2.2337

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3433689E-04  (-0.4928408E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7739643 magnetization 

  free energy =  -0.143177430457E+04  energy without entropy=  -0.143166154861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17013.41552-17143.39468-17290.70541    21.41449  -692.96047  -237.40476
  Hartree  2707.57002  2599.88225  2465.98406   -85.47681  -611.72989  -210.42419
  E(xc)   -3992.51235 -3991.11075 -3993.67929     0.83266     0.15801    -1.51928
  Local    2014.57116  2251.27848  2537.98861    69.82330  1312.48212   449.02627
  n-local -2681.17113 -2681.17113 -2681.17113     0.00000     0.00000     0.00000
  augment  1409.29146  1409.29146  1409.29146     0.00000     0.00000     0.00000
  Kinetic 10509.95513 10514.31527 10507.45299     5.75217    -2.59105     7.91506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.34271   -16.54057   -20.47018    12.34581     5.35872     7.59311
  in kB     -15.16097   -11.74973   -14.54116     8.76995     3.80661     5.39383
  external pressure =      -13.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.87 kB
  Total+kin.     2.992       6.121       5.505       8.793       5.810       6.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.77430457 eV

  energy  without entropy=    -1431.66154861  energy(sigma->0) =    -1431.73671925
 
 d Force = 0.6536829E-01[-0.733E-01, 0.204E+00]  d Energy = 0.6500992E-01 0.358E-03
 d Force = 0.2249002E+01[ 0.107E+00, 0.439E+01]  d Ewald  = 0.2248189E+01 0.813E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1522


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.774305  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.375617 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5445: real time    0.6315
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4629.09       4565.25

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3549: real time   15.6867


--------------------------------------- Iteration    934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0738
    SETDIJ:  cpu time    0.0248: real time    0.0256
     EDDAV:  cpu time    3.7334: real time    3.7347
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.8986

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5888522E-01  (-0.4285418E-02)
 number of electron     896.0000122 magnetization 
 augmentation part      199.7737457 magnetization 

  free energy =  -0.143183315545E+04  energy without entropy=  -0.143171720496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0902
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6765: real time    3.6768
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8266: real time    3.8621

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8087888E-02  (-0.8745514E-02)
 number of electron     896.0000122 magnetization 
 augmentation part      199.7697930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.2702  2.1727  1.9597  1.9597  1.6240  1.6240  1.4461  1.2055  1.0980  1.0980
  0.8932  0.8932  0.8477  0.8477  0.7463  0.7463  0.5977  0.5977  0.2122  0.2122
  0.4915  0.4915  0.5590  0.5590  0.4669  0.4669  0.4354  0.4354  0.2799  0.3138
  0.3138  0.4378  0.4378  0.3396  0.3832  0.3832  0.4180  0.3852

  free energy =  -0.143184124333E+04  energy without entropy=  -0.143172523230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0680
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3665: real time    3.3669
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4968: real time    3.5290

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3390677E-03  (-0.4962866E-03)
 number of electron     896.0000122 magnetization 
 augmentation part      199.7712043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2709  2.1303  1.9784  1.9784  1.6269  1.6269  1.4603  1.2183  1.1172  1.1172
  0.9044  0.9044  0.8576  0.8576  0.7655  0.7655  0.6063  0.6063  0.1974  0.1974
  0.4885  0.4885  0.6126  0.4809  0.4809  0.5136  0.5136  0.4329  0.4329  0.2833
  0.3154  0.3154  0.3600  0.3600  0.3451  0.4115  0.4115  0.4262  0.3975

  free energy =  -0.143184158240E+04  energy without entropy=  -0.143172573884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    934(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0767
    SETDIJ:  cpu time    0.0257: real time    0.0287
     EDDAV:  cpu time    2.2216: real time    2.2218
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2853: real time    2.3292

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3864977E-04  (-0.6333232E-04)
 number of electron     896.0000122 magnetization 
 augmentation part      199.7712043 magnetization 

  free energy =  -0.143184162105E+04  energy without entropy=  -0.143172572648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.41947-17139.56681-17299.98068    31.93921  -683.51462  -237.98158
  Hartree  2711.15929  2598.13225  2462.18980   -79.58918  -605.94553  -211.14627
  E(xc)   -3992.27471 -3991.00092 -3993.51590     0.86558     0.26038    -1.53741
  Local    2007.55240  2249.86160  2550.49764    54.04654  1297.46654   450.74272
  n-local -2681.73604 -2681.73604 -2681.73604     0.00000     0.00000     0.00000
  augment  1409.23585  1409.23585  1409.23585     0.00000     0.00000     0.00000
  Kinetic 10509.90481 10513.82744 10507.47939     5.05477    -2.12953     7.50359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.20934   -16.87811   -21.46142    12.31693     6.13724     7.58104
  in kB     -15.77659   -11.98950   -15.24530     8.74943     4.35964     5.38525
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.35 kB
  Total+kin.     2.439       5.970       4.652       8.745       6.289       6.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.84162105 eV

  energy  without entropy=    -1431.72572648  energy(sigma->0) =    -1431.80298953
 
 d Force = 0.6774078E-01[-0.713E-01, 0.207E+00]  d Energy = 0.6731649E-01 0.424E-03
 d Force = 0.2452426E+01[ 0.304E+00, 0.460E+01]  d Ewald  = 0.2451522E+01 0.904E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1250


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.841621  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.442934 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5478: real time    0.6560
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4628.53       4567.08

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4728: real time   15.8381


--------------------------------------- Iteration    935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0951
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7531: real time    3.7535
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8830: real time    3.9386

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5989141E-01  (-0.4187733E-02)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7703530 magnetization 

  free energy =  -0.143190147381E+04  energy without entropy=  -0.143178177815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0785
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6913: real time    3.6917
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8223: real time    3.8650

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8426428E-02  (-0.9049789E-02)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7667019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.3551  2.2660  1.8966  1.8966  1.5949  1.5949  1.1576  1.0935  1.0935  0.9508
  0.9508  0.8326  0.8326  0.7721  0.6186  0.6186  0.4980  0.4980  0.5999  0.5999
  0.2152  0.2152  0.5854  0.2527  0.4632  0.4632  0.2857  0.4569  0.4569  0.3809
  0.3809  0.4141  0.4141  0.3312  0.3700  0.3700

  free energy =  -0.143190990024E+04  energy without entropy=  -0.143179031047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0669
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4335: real time    3.4338
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5635: real time    3.5947

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3393202E-03  (-0.5103639E-03)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7680298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.3332  2.2657  1.9482  1.9482  1.5798  1.5798  1.2079  1.1248  1.1248  0.9903
  0.9903  0.8184  0.8184  0.7620  0.6668  0.6668  0.4988  0.4988  0.6254  0.6254
  0.2143  0.2143  0.4979  0.4979  0.4126  0.4126  0.2635  0.2635  0.4706  0.4403
  0.4403  0.3782  0.3782  0.3374  0.3824  0.3824  0.3867

  free energy =  -0.143191023956E+04  energy without entropy=  -0.143179074645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    935(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0716
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2375: real time    2.2378
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3006: real time    2.3363

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2888535E-04  (-0.5306581E-04)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7680298 magnetization 

  free energy =  -0.143191026844E+04  energy without entropy=  -0.143179079277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17007.91014-17135.95873-17308.69913    41.65934  -672.95469  -238.54067
  Hartree  2714.10755  2596.33036  2459.38441   -73.85705  -599.05080  -211.81448
  E(xc)   -3992.04541 -3990.89324 -3993.33680     0.89679     0.34965    -1.54736
  Local    2001.73976  2248.78720  2561.40890    39.06244  1280.19016   452.39251
  n-local -2682.35837 -2682.35837 -2682.35837     0.00000     0.00000     0.00000
  augment  1409.19489  1409.19489  1409.19489     0.00000     0.00000     0.00000
  Kinetic 10509.91139 10513.18556 10507.59229     4.38233    -1.64501     7.06582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.99180   -17.34381   -22.44528    12.14385     6.88930     7.55581
  in kB     -16.33241   -12.32032   -15.94419     8.62648     4.89387     5.36733
  external pressure =      -14.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.83 kB
  Total+kin.     1.969       5.725       3.781       8.599       6.755       6.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.91026844 eV

  energy  without entropy=    -1431.79079277  energy(sigma->0) =    -1431.87044322
 
 d Force = 0.6902804E-01[-0.697E-01, 0.208E+00]  d Energy = 0.6864739E-01 0.381E-03
 d Force = 0.2602341E+01[ 0.449E+00, 0.476E+01]  d Ewald  = 0.2601367E+01 0.975E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.910268  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.511581 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5363: real time    0.6333
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4628.39       4573.55

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5265: real time   15.9025


--------------------------------------- Iteration    936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0686
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7468: real time    3.7471
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8768: real time    3.9097

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6167498E-01  (-0.4117531E-02)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7675918 magnetization 

  free energy =  -0.143197191454E+04  energy without entropy=  -0.143184961300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0856
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6709: real time    3.6713
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8508

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8016250E-02  (-0.8614270E-02)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7676468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.3403  2.2567  1.9628  1.9628  1.5976  1.5976  1.1959  1.0935  1.0935  0.9910
  0.9910  0.8591  0.8591  0.8670  0.8670  0.7496  0.5385  0.5385  0.6331  0.6331
  0.4695  0.4695  0.2048  0.2048  0.5261  0.4681  0.4681  0.3989  0.3989  0.2695
  0.2695  0.4776  0.4221  0.4221  0.3105  0.3339  0.3999  0.3726  0.3726

  free energy =  -0.143197993079E+04  energy without entropy=  -0.143185770481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0742
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3481: real time    3.3484
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4779: real time    3.5164

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3554829E-03  (-0.4661689E-03)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7670639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.2998  2.2427  1.9071  1.9071  1.4393  1.4393  1.2540  0.9979  0.9979  0.9984
  0.9984  0.7763  0.7763  0.6905  0.6905  0.5935  0.5935  0.4366  0.4366  0.4887
  0.4887  0.2299  0.2299  0.4313  0.4313  0.2839  0.2839  0.3283  0.3283  0.4488
  0.4488  0.4228  0.4228  0.3906  0.3772

  free energy =  -0.143198028627E+04  energy without entropy=  -0.143185790963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    936(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1044
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2164: real time    2.2167
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3234: real time    2.3485

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3624800E-04  (-0.5333839E-04)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7670639 magnetization 

  free energy =  -0.143198032252E+04  energy without entropy=  -0.143185785607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0638: real time    0.0648
    FORHAR:  cpu time    0.0408: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17005.93831-17132.63431-17316.69237    50.55096  -661.30215  -239.05764
  Hartree  2716.25085  2594.35813  2457.22983   -68.12157  -590.81347  -212.35263
  E(xc)   -3991.82446 -3990.78839 -3993.14242     0.92492     0.42793    -1.54956
  Local    1997.29694  2248.18207  2570.87129    24.70492  1260.40025   453.89034
  n-local -2682.97259 -2682.97259 -2682.97259     0.00000     0.00000     0.00000
  augment  1409.17884  1409.17884  1409.17884     0.00000     0.00000     0.00000
  Kinetic 10509.96047 10512.42745 10507.79945     3.75246    -1.14689     6.61457
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.67975   -17.88028   -23.35945    11.81170     7.56567     7.54508
  in kB     -16.82110   -12.70140   -16.59358     8.39054     5.37434     5.35971
  external pressure =      -15.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.32 kB
  Total+kin.     1.588       5.428       2.941       8.349       7.173       6.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.98032252 eV

  energy  without entropy=    -1431.85785607  energy(sigma->0) =    -1431.93950037
 
 d Force = 0.7038158E-01[-0.678E-01, 0.209E+00]  d Energy = 0.7005408E-01 0.328E-03
 d Force = 0.2697562E+01[ 0.539E+00, 0.486E+01]  d Ewald  = 0.2696557E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0875: real time    1.2182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.2246

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.980323  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.581635 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5439: real time    0.6293
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4627.27       4580.02

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4723: real time   18.0040


--------------------------------------- Iteration    937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1077
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7335: real time    3.7338
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8633: real time    3.9319

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6344993E-01  (-0.4396919E-02)
 number of electron     896.0000248 magnetization 
 augmentation part      199.7663612 magnetization 

  free energy =  -0.143204373621E+04  energy without entropy=  -0.143191966490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0804
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8263

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7974038E-02  (-0.8591434E-02)
 number of electron     896.0000248 magnetization 
 augmentation part      199.7645532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2909  2.2101  1.9276  1.9276  1.3485  1.3485  1.3346  1.1972  1.1972  0.9527
  0.9527  0.7990  0.7990  0.8358  0.7133  0.5121  0.5121  0.4402  0.4402  0.5663
  0.5663  0.5467  0.5467  0.2241  0.2845  0.2845  0.2893  0.2893  0.4395  0.4395
  0.3478  0.3478  0.4524  0.4524  0.4061  0.4061  0.4008

  free energy =  -0.143205171025E+04  energy without entropy=  -0.143192785064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0829
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4308: real time    3.4327
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5776: real time    3.6107

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3763959E-03  (-0.4678482E-03)
 number of electron     896.0000248 magnetization 
 augmentation part      199.7654224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.3058  2.1296  1.9604  1.9604  1.3941  1.3375  1.3375  1.2055  1.2055  1.0090
  1.0090  0.8196  0.8196  0.8265  0.7316  0.7316  0.7078  0.4782  0.4782  0.5277
  0.5277  0.4507  0.4507  0.2715  0.2715  0.2614  0.2614  0.4559  0.4559  0.4078
  0.4078  0.4485  0.4485  0.3041  0.3724  0.3724  0.3602  0.3901

  free energy =  -0.143205208664E+04  energy without entropy=  -0.143192824084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    937(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1373: real time    2.1376
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2013: real time    2.2381

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2517174E-04  (-0.5077574E-04)
 number of electron     896.0000248 magnetization 
 augmentation part      199.7654224 magnetization 

  free energy =  -0.143205211181E+04  energy without entropy=  -0.143192824904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0081: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.55341-17129.64596-17323.80208    58.60331  -648.57418  -239.50088
  Hartree  2717.87779  2592.48408  2455.63413   -62.68969  -581.47019  -212.59499
  E(xc)   -3991.61783 -3990.69458 -3992.93778     0.94843     0.49815    -1.54712
  Local    1994.04004  2247.81620  2578.87168    11.32011  1238.37876   455.01148
  n-local -2683.61082 -2683.61082 -2683.61082     0.00000     0.00000     0.00000
  augment  1409.17452  1409.17452  1409.17452     0.00000     0.00000     0.00000
  Kinetic 10510.03359 10511.58089 10508.06523     3.17281    -0.64716     6.15526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.28760   -18.52715   -24.23660    11.35498     8.18537     7.52375
  in kB     -17.25290   -13.16091   -17.21667     8.06610     5.81455     5.34455
  external pressure =      -15.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.81 kB
  Total+kin.     1.284       5.049       2.111       8.020       7.560       6.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.05211181 eV

  energy  without entropy=    -1431.92824904  energy(sigma->0) =    -1432.01082422
 
 d Force = 0.7218651E-01[-0.654E-01, 0.210E+00]  d Energy = 0.7178929E-01 0.397E-03
 d Force = 0.2737187E+01[ 0.573E+00, 0.490E+01]  d Ewald  = 0.2736128E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1642


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.052112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.653424 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5444: real time    0.6338
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4625.16       4582.69

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4164: real time   15.8281


--------------------------------------- Iteration    938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0798
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7503: real time    3.7506
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8823: real time    3.9228

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6562725E-01  (-0.4958117E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7650770 magnetization 

  free energy =  -0.143211771389E+04  energy without entropy=  -0.143199438146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0896
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.6441: real time    3.6445
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7755: real time    3.8293

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7984210E-02  (-0.8617925E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7605310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0696  2.0696  1.8877  1.8877  1.5555  1.1997  1.1997  1.0696  1.0696  0.8936
  0.8936  0.7794  0.7794  0.8425  0.8425  0.4862  0.4862  0.6008  0.6008  0.4855
  0.4855  0.3101  0.3101  0.4632  0.4632  0.2764  0.2764  0.3729  0.3729  0.3061
  0.3173  0.3564  0.3564  0.4110  0.4110

  free energy =  -0.143212569810E+04  energy without entropy=  -0.143200227451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0742
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5331: real time    3.5337
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6763: real time    3.7027

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3770036E-03  (-0.4785076E-03)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7609784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.0729  2.0729  1.8925  1.8925  1.5555  1.1842  1.1842  1.1320  1.1320  0.9521
  0.9521  0.8088  0.8088  0.8497  0.8162  0.5315  0.5315  0.5853  0.5853  0.5277
  0.5277  0.4492  0.4492  0.3055  0.3055  0.2728  0.2728  0.3826  0.3826  0.3064
  0.3469  0.3469  0.4452  0.4253  0.3839  0.3491

  free energy =  -0.143212607511E+04  energy without entropy=  -0.143200270493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    938(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0709
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1625: real time    2.1628
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2362: real time    2.2616

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2675354E-04  (-0.5129013E-04)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7609784 magnetization 

  free energy =  -0.143212610186E+04  energy without entropy=  -0.143200265610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17003.80561-17127.03166-17329.88184    65.81631  -634.78348  -239.83219
  Hartree  2718.34524  2590.40989  2455.29398   -57.29043  -571.05700  -212.59893
  E(xc)   -3991.43732 -3990.62118 -3992.73178     0.96767     0.56080    -1.54147
  Local    1992.54221  2247.85020  2584.46000    -1.37780  1214.14269   455.76000
  n-local -2684.22848 -2684.22848 -2684.22848     0.00000     0.00000     0.00000
  augment  1409.14803  1409.14803  1409.14803     0.00000     0.00000     0.00000
  Kinetic 10510.17085 10510.70059 10508.39044     2.63847    -0.14520     5.69730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.89655   -19.40409   -25.18114    10.75420     8.71780     7.48471
  in kB     -17.68547   -13.78386   -17.88763     7.63934     6.19276     5.31683
  external pressure =      -16.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.24 kB
  Total+kin.     0.998       4.501       1.219       7.603       7.894       6.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.12610186 eV

  energy  without entropy=    -1432.00265610  energy(sigma->0) =    -1432.08495328
 
 d Force = 0.7441007E-01[-0.626E-01, 0.211E+00]  d Energy = 0.7399005E-01 0.420E-03
 d Force = 0.2718194E+01[ 0.549E+00, 0.489E+01]  d Ewald  = 0.2717095E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1278


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.126102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.727414 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5280: real time    0.6177
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4624.73       4584.52

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5219: real time   15.8558


--------------------------------------- Iteration    939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0615
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7978: real time    3.7982
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9242: real time    3.9490

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6801919E-01  (-0.5524283E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.7592409 magnetization 

  free energy =  -0.143219409430E+04  energy without entropy=  -0.143207299802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6563: real time    3.6566
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8192

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8092842E-02  (-0.8815677E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.7593906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.0790  2.0790  1.8791  1.8791  1.6359  1.6359  1.1037  1.1037  1.0659  1.0659
  0.9584  0.9584  0.8111  0.8111  0.8413  0.6320  0.6320  0.5466  0.5466  0.3039
  0.3039  0.4635  0.4635  0.5700  0.2428  0.3801  0.3801  0.3012  0.3012  0.4273
  0.4273  0.3170  0.3464  0.3464  0.3843  0.4333  0.4670  0.4670

  free energy =  -0.143220218714E+04  energy without entropy=  -0.143208118271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0691
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5149: real time    3.5151
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6555: real time    3.6793

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3563544E-03  (-0.5058094E-03)
 number of electron     896.0000304 magnetization 
 augmentation part      199.7584613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1043  2.1043  1.8898  1.8898  1.6543  1.6543  1.0930  1.0930  1.1167  0.9954
  0.9954  1.0029  0.8053  0.8053  0.7047  0.7047  0.8010  0.5005  0.5005  0.5360
  0.5360  0.5832  0.2274  0.4468  0.4468  0.2975  0.2975  0.3811  0.3811  0.3533
  0.3533  0.4666  0.4666  0.2975  0.3328  0.3328  0.4449  0.3602  0.3877

  free energy =  -0.143220254350E+04  energy without entropy=  -0.143208160057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    939(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0753
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1660: real time    2.1662
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2390: real time    2.2686

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3288568E-04  (-0.5385042E-04)
 number of electron     896.0000304 magnetization 
 augmentation part      199.7584613 magnetization 

  free energy =  -0.143220257638E+04  energy without entropy=  -0.143208164827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0595
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5627: real time    0.5629
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17003.74523-17124.81198-17334.79799    72.20129  -619.93817  -240.00776
  Hartree  2717.86380  2588.27413  2455.79617   -52.04138  -559.39538  -212.46968
  E(xc)   -3991.28155 -3990.56386 -3992.51990     0.98217     0.61945    -1.53031
  Local    1992.74892  2248.32343  2588.09692   -13.28001  1187.54719   456.23379
  n-local -2684.83289 -2684.83289 -2684.83289     0.00000     0.00000     0.00000
  augment  1409.12972  1409.12972  1409.12972     0.00000     0.00000     0.00000
  Kinetic 10510.33862 10509.77339 10508.71004     2.16105     0.33588     5.24747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.41009   -20.33954   -26.04941    10.02311     9.16896     7.47351
  in kB     -18.05027   -14.44836   -18.50441     7.11999     6.51325     5.30887
  external pressure =      -17.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.69 kB
  Total+kin.     0.796       3.906       0.372       7.107       8.181       6.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20257638 eV

  energy  without entropy=    -1432.08164827  energy(sigma->0) =    -1432.16226701
 
 d Force = 0.7686105E-01[-0.597E-01, 0.213E+00]  d Energy = 0.7647452E-01 0.387E-03
 d Force = 0.2637497E+01[ 0.463E+00, 0.481E+01]  d Ewald  = 0.2636319E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.202576  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.803889 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5159: real time    0.6217
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4630.36       4582.83

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5412: real time   15.8537


--------------------------------------- Iteration    940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0637
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7057: real time    3.7061
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8385: real time    3.8623

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6891973E-01  (-0.6069448E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7579470 magnetization 

  free energy =  -0.143227146322E+04  energy without entropy=  -0.143215454928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0803
    SETDIJ:  cpu time    0.0242: real time    0.0254
     EDDAV:  cpu time    3.5990: real time    3.5993
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7455: real time    3.7779

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8914096E-02  (-0.9541323E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7534717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.0705  2.0705  1.9417  1.6968  1.4035  1.4035  1.3664  1.0896  0.9084  0.9084
  0.7327  0.7327  0.8612  0.8612  0.8086  0.8086  0.5493  0.5493  0.6494  0.4088
  0.4088  0.2195  0.2751  0.2751  0.5023  0.5023  0.2808  0.4178  0.4178  0.3476
  0.3476  0.3442  0.3442  0.3620  0.4500  0.4197

  free energy =  -0.143228037732E+04  energy without entropy=  -0.143216365330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0755
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.4500: real time    3.4503
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5834: real time    3.6225

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4177068E-03  (-0.5276877E-03)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7553612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.0531  2.0531  1.9683  1.7797  1.5121  1.5121  1.1914  1.1914  0.9393  0.9393
  0.8880  0.8880  0.7302  0.7302  0.8166  0.8166  0.5470  0.5470  0.6648  0.6648
  0.4121  0.4121  0.2161  0.2849  0.2849  0.2661  0.4206  0.4206  0.4647  0.4179
  0.4179  0.3406  0.3406  0.4153  0.3553  0.3553  0.3592

  free energy =  -0.143228079503E+04  energy without entropy=  -0.143216396190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    940(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0934
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2384: real time    2.2395
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3177: real time    2.3612

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4204170E-04  (-0.5844764E-04)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7553612 magnetization 

  free energy =  -0.143228083707E+04  energy without entropy=  -0.143216406146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.42334-17122.99021-17338.43485    77.77590  -604.04090  -239.97956
  Hartree  2716.46493  2585.88393  2457.38526   -46.87685  -546.54048  -212.12869
  E(xc)   -3991.14912 -3990.52558 -3992.29987     0.99066     0.67277    -1.51675
  Local    1994.58147  2249.31453  2589.34123   -24.43891  1158.64684   456.30416
  n-local -2685.39387 -2685.39387 -2685.39387     0.00000     0.00000     0.00000
  augment  1409.12694  1409.12694  1409.12694     0.00000     0.00000     0.00000
  Kinetic 10510.56190 10508.86323 10509.03182     1.74409     0.80105     4.82156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.86257   -21.35251   -26.87482     9.19490     9.53928     7.50072
  in kB     -18.37169   -15.16793   -19.09075     6.53167     6.77631     5.32820
  external pressure =      -17.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.15 kB
  Total+kin.     0.651       3.248      -0.450       6.558       8.421       6.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.28083707 eV

  energy  without entropy=    -1432.16406146  energy(sigma->0) =    -1432.24191186
 
 d Force = 0.7874332E-01[-0.579E-01, 0.215E+00]  d Energy = 0.7826069E-01 0.483E-03
 d Force = 0.2494634E+01[ 0.315E+00, 0.467E+01]  d Ewald  = 0.2493398E+01 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.280837  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.882150 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5415: real time    0.6540
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4630.22       4586.77

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4595: real time   15.8422


--------------------------------------- Iteration    941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0870
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7591: real time    3.7600
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8919: real time    3.9377

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6879960E-01  (-0.6533870E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7550853 magnetization 

  free energy =  -0.143234959463E+04  energy without entropy=  -0.143223751375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0903
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6450: real time    3.6453
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7905: real time    3.8301

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9738293E-02  (-0.1036601E-01)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7529266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.0604  2.0604  1.9545  1.9545  1.5077  1.5077  1.1976  1.1976  1.0539  1.0539
  0.7330  0.7330  0.8438  0.8438  0.8647  0.8647  0.5817  0.5817  0.6917  0.6917
  0.2033  0.4260  0.4260  0.2578  0.2906  0.2906  0.4284  0.4284  0.4699  0.4178
  0.4178  0.3708  0.3708  0.3442  0.3442  0.3637  0.3637  0.4164  0.4164

  free energy =  -0.143235933292E+04  energy without entropy=  -0.143224711113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0784
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3929: real time    3.3933
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5235: real time    3.5658

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4440478E-03  (-0.5691702E-03)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7525852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.2129  2.0716  2.0716  1.8958  1.2444  1.2444  1.1662  1.1662  0.9746  0.9746
  0.7908  0.7908  0.8536  0.8536  0.6280  0.6280  0.4778  0.4778  0.5726  0.5726
  0.1922  0.5151  0.4041  0.4041  0.2891  0.2891  0.4156  0.4156  0.3889  0.3889
  0.3472  0.3472  0.3282  0.3843  0.3667

  free energy =  -0.143235977697E+04  energy without entropy=  -0.143224771225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    941(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.1002
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2717: real time    2.2719
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3580: real time    2.3996

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4946056E-04  (-0.6480945E-04)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7525852 magnetization 

  free energy =  -0.143235982643E+04  energy without entropy=  -0.143224771675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0444
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17005.89069-17121.55058-17340.69424    82.56414  -587.09334  -239.69635
  Hartree  2714.33676  2583.47516  2460.19551   -41.82094  -532.65907  -211.59800
  E(xc)   -3991.04362 -3990.50908 -3992.08068     0.99371     0.72545    -1.49932
  Local    1998.02210  2250.68297  2588.12131   -34.83852  1127.60054   455.92360
  n-local -2685.97655 -2685.97655 -2685.97655     0.00000     0.00000     0.00000
  augment  1409.13493  1409.13493  1409.13493     0.00000     0.00000     0.00000
  Kinetic 10510.83899 10507.95757 10509.32996     1.38929     1.22395     4.39897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.20957   -22.41705   -27.60124     8.28767     9.79753     7.52890
  in kB     -18.61818   -15.92413   -19.60676     5.88722     6.95975     5.34822
  external pressure =      -18.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.64 kB
  Total+kin.     0.592       2.542      -1.204       5.967       8.595       6.022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.35982643 eV

  energy  without entropy=    -1432.24771675  energy(sigma->0) =    -1432.32245654
 
 d Force = 0.7930052E-01[-0.576E-01, 0.216E+00]  d Energy = 0.7898936E-01 0.311E-03
 d Force = 0.2288417E+01[ 0.105E+00, 0.447E+01]  d Ewald  = 0.2287119E+01 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.359826  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.961139 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5417: real time    0.6005
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4629.38       4586.34

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5378: real time   15.8488


--------------------------------------- Iteration    942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0779
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7832: real time    3.7836
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9125: real time    3.9504

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6697490E-01  (-0.7214295E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7543784 magnetization 

  free energy =  -0.143242675187E+04  energy without entropy=  -0.143231881805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0719
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6368: real time    3.6372
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7682: real time    3.8040

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1019272E-01  (-0.1081245E-01)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7520862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.2503  2.0587  2.0587  1.9174  1.2287  1.2287  1.1878  1.1878  1.0099  1.0099
  0.9362  0.9362  0.8616  0.8616  0.6135  0.6135  0.5608  0.5608  0.6822  0.1935
  0.2365  0.4054  0.4054  0.5504  0.3597  0.3597  0.3083  0.3083  0.4171  0.4171
  0.4832  0.4832  0.4795  0.3362  0.3789  0.3789  0.3765

  free energy =  -0.143243694459E+04  energy without entropy=  -0.143232913031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0739
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4159: real time    3.4162
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5607: real time    3.5858

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5047591E-03  (-0.5987121E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7518401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.2680  2.0598  2.0598  1.9007  1.2103  1.2103  1.2211  1.1576  1.0466  1.0466
  0.9568  0.9568  0.8607  0.8607  0.6179  0.6179  0.5999  0.5999  0.6359  0.6359
  0.1903  0.4165  0.4165  0.2377  0.5022  0.5022  0.3621  0.3621  0.3068  0.3068
  0.4225  0.4225  0.3716  0.3716  0.4348  0.4348  0.3461  0.3817

  free energy =  -0.143243744935E+04  energy without entropy=  -0.143232962255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    942(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0812
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2891: real time    2.2893
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3529: real time    2.3976

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5414279E-04  (-0.6674731E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7518401 magnetization 

  free energy =  -0.143243750349E+04  energy without entropy=  -0.143232970491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5664: real time    0.5667
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17008.19711-17120.45905-17341.49931    86.59392  -569.09935  -239.10512
  Hartree  2711.16951  2581.42100  2463.81253   -36.95275  -517.67061  -210.74379
  E(xc)   -3990.96530 -3990.51356 -3991.86188     0.99317     0.77670    -1.48256
  Local    2003.39581  2251.96773  2584.77289   -44.38642  1094.35317   454.88972
  n-local -2686.53895 -2686.53895 -2686.53895     0.00000     0.00000     0.00000
  augment  1409.15893  1409.15893  1409.15893     0.00000     0.00000     0.00000
  Kinetic 10511.19763 10507.11076 10509.62722     1.09055     1.61055     3.99981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.41094   -23.48459   -28.16002     7.33847     9.97045     7.55806
  in kB     -18.76123   -16.68247   -20.00370     5.21294     7.08259     5.36893
  external pressure =      -18.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.21 kB
  Total+kin.     0.644       1.822      -1.835       5.359       8.720       5.941


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.43750349 eV

  energy  without entropy=    -1432.32970491  energy(sigma->0) =    -1432.40157063
 
 d Force = 0.7820325E-01[-0.590E-01, 0.215E+00]  d Energy = 0.7767706E-01 0.526E-03
 d Force = 0.2021466E+01[-0.167E+00, 0.421E+01]  d Ewald  = 0.2020089E+01 0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.437503  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.038816 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5420: real time    0.6047
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4623.19       4586.34

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5706: real time   15.8676


--------------------------------------- Iteration    943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8664: real time    3.8667
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9998: real time    4.0260

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.6438544E-01  (-0.7202079E-02)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7542845 magnetization 

  free energy =  -0.143250183478E+04  energy without entropy=  -0.143239659614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0841
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6290: real time    3.6293
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.8088

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9645014E-02  (-0.1026248E-01)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7493258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.2196  1.9913  1.9913  1.9717  1.3484  1.2761  1.2761  0.9756  0.9756  0.8795
  0.8795  0.8609  0.8609  0.6472  0.6472  0.1235  0.5625  0.5625  0.4220  0.4220
  0.3068  0.3068  0.5234  0.5234  0.3294  0.3294  0.3791  0.3791  0.3333  0.3528
  0.3528  0.4579  0.4275  0.4275  0.4252

  free energy =  -0.143251147980E+04  energy without entropy=  -0.143240629272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0670
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4833: real time    3.4861
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6209: real time    3.6472

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4740257E-03  (-0.5707598E-03)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7503024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.1178  2.1178  1.9546  1.9546  1.3593  1.2810  1.2810  0.9725  0.9725  0.8856
  0.8856  0.8857  0.8857  0.6787  0.6787  0.1297  0.5483  0.5483  0.5069  0.5069
  0.4237  0.4237  0.3081  0.3081  0.4957  0.4957  0.3723  0.3723  0.3208  0.3208
  0.3307  0.4073  0.4073  0.4139  0.4139  0.3641

  free energy =  -0.143251195382E+04  energy without entropy=  -0.143240683665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    943(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0697
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2349: real time    2.2355
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2994: real time    2.3333

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4566280E-04  (-0.6446323E-04)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7503024 magnetization 

  free energy =  -0.143251199948E+04  energy without entropy=  -0.143240688464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17011.38860-17119.66693-17340.79386    89.89567  -550.07245  -238.15205
  Hartree  2707.42893  2579.17510  2468.52867   -32.21793  -501.95980  -209.49615
  E(xc)   -3990.91540 -3990.54208 -3991.65562     0.99081     0.82732    -1.46228
  Local    2010.23699  2253.65920  2578.90776   -53.14017  1059.33281   453.08087
  n-local -2687.10546 -2687.10546 -2687.10546     0.00000     0.00000     0.00000
  augment  1409.18829  1409.18829  1409.18829     0.00000     0.00000     0.00000
  Kinetic 10511.65050 10506.35508 10509.94305     0.84220     1.93466     3.60972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.53624   -24.56829   -28.61865     6.37056    10.06254     7.58012
  in kB     -18.85023   -17.45229   -20.32949     4.52538     7.14801     5.38460
  external pressure =      -18.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.18 kB
  Total+kin.     0.756       1.077      -2.388       4.749       8.802       5.851


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.51199948 eV

  energy  without entropy=    -1432.40688464  energy(sigma->0) =    -1432.47696120
 
 d Force = 0.7501858E-01[-0.629E-01, 0.213E+00]  d Energy = 0.7449600E-01 0.523E-03
 d Force = 0.1695407E+01[-0.496E+00, 0.389E+01]  d Ewald  = 0.1693956E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1671


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.511999  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.113312 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5422: real time    0.6232
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4620.66       4585.78

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6675: real time   16.0290


--------------------------------------- Iteration    944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0949
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7554: real time    3.7557
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8862: real time    3.9402

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6063820E-01  (-0.6192914E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7528840 magnetization 

  free energy =  -0.143257259202E+04  energy without entropy=  -0.143246786741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0800
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6281: real time    3.6284
       DOS:  cpu time    0.0018: real time    0.0040
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8047

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8791718E-02  (-0.9435478E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7516284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.1221  2.1221  1.9356  1.9356  1.3446  1.2759  1.2759  1.0162  1.0162  0.9979
  0.9299  0.9299  0.7296  0.7296  0.8225  0.1106  0.6604  0.6604  0.5770  0.5770
  0.4249  0.4249  0.3111  0.3111  0.3215  0.3215  0.3730  0.3730  0.4695  0.4695
  0.4955  0.4955  0.3345  0.3345  0.3598  0.4343  0.4343  0.4119

  free energy =  -0.143258138374E+04  energy without entropy=  -0.143247666983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0777
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5107: real time    3.5110
       DOS:  cpu time    0.0017: real time    0.0038
    CHARGE:  cpu time    0.0591: real time    0.0600
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6530: real time    3.6859

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4299094E-03  (-0.5483018E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7511942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.1214  2.1214  1.9257  1.9257  1.3300  1.2948  1.2948  1.0667  1.0667  1.0188
  0.9374  0.9374  0.7387  0.7387  0.7608  0.7608  0.7956  0.1107  0.5278  0.5278
  0.4104  0.4104  0.3127  0.3127  0.5498  0.4923  0.4923  0.3228  0.3228  0.3740
  0.3740  0.4864  0.4353  0.4353  0.4308  0.3769  0.3769  0.3306  0.3286

  free energy =  -0.143258181365E+04  energy without entropy=  -0.143247715554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    944(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3208: real time    2.3219
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3839: real time    2.4185

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4009232E-04  (-0.6292599E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7511942 magnetization 

  free energy =  -0.143258185374E+04  energy without entropy=  -0.143247716341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17015.50347-17119.11576-17338.54623    92.50226  -530.04069  -236.78336
  Hartree  2702.71510  2577.11272  2474.20555   -27.62702  -485.26191  -208.08484
  E(xc)   -3990.88887 -3990.59123 -3991.46512     0.98584     0.88006    -1.44138
  Local    2019.03864  2255.37716  2570.66838   -61.10078  1022.30905   450.70177
  n-local -2687.65554 -2687.65554 -2687.65554     0.00000     0.00000     0.00000
  augment  1409.23723  1409.23723  1409.23723     0.00000     0.00000     0.00000
  Kinetic 10512.18651 10505.69307 10510.25213     0.63062     2.18994     3.24409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.50190   -25.57383   -28.93508     5.39092    10.07646     7.63629
  in kB     -18.82584   -18.16658   -20.55427     3.82948     7.15790     5.42450
  external pressure =      -19.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.49 kB
  Total+kin.     0.984       0.373      -2.829       4.139       8.842       5.784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.58185374 eV

  energy  without entropy=    -1432.47716341  energy(sigma->0) =    -1432.54695696
 
 d Force = 0.7012582E-01[-0.680E-01, 0.208E+00]  d Energy = 0.6985426E-01 0.272E-03
 d Force = 0.1317433E+01[-0.876E+00, 0.351E+01]  d Ewald  = 0.1315903E+01 0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1528


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.581854  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.183166 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5126: real time    0.6640
    FEWALD:  cpu time    0.0079: real time    0.0103

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4619.11       4585.64

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6304: real time   16.0662


--------------------------------------- Iteration    945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0869
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7755: real time    3.7759
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9068: real time    3.9578

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5535342E-01  (-0.5615305E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.7564445 magnetization 

  free energy =  -0.143263716707E+04  energy without entropy=  -0.143252997757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0998
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6595: real time    3.6598
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7905: real time    3.8484

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8742105E-02  (-0.9386817E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.7510846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7391
  2.0818  2.0818  1.6915  1.4190  1.4190  1.2355  1.2355  1.2437  0.9787  0.9787
  0.7979  0.7979  0.7182  0.7182  0.5619  0.5619  0.6050  0.6050  0.4687  0.4687
  0.6163  0.2890  0.2890  0.4660  0.4660  0.2560  0.3650  0.3650  0.3340  0.3340
  0.2890  0.4312  0.3216  0.3787  0.3787  0.3601

  free energy =  -0.143264590917E+04  energy without entropy=  -0.143253844018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3899: real time    3.3902
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5202: real time    3.5560

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4033653E-03  (-0.5123437E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.7529173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7432
  2.0777  2.0777  1.7480  1.4723  1.4723  1.1715  1.1715  1.1527  1.0184  1.0184
  0.9154  0.9154  0.9098  0.6812  0.6812  0.6229  0.6229  0.5335  0.5335  0.4697
  0.4697  0.3066  0.3066  0.2422  0.4738  0.4738  0.3420  0.3420  0.2789  0.3361
  0.3361  0.4186  0.4186  0.4322  0.3206  0.3681  0.3681

  free energy =  -0.143264631254E+04  energy without entropy=  -0.143253901442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    945(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3045: real time    2.3047
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3762: real time    2.4007

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3570542E-04  (-0.6125208E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.7529173 magnetization 

  free energy =  -0.143264634824E+04  energy without entropy=  -0.143253899737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5674: real time    0.5677
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17020.57170-17118.73917-17334.74823    94.44875  -509.04978  -234.94630
  Hartree  2697.10721  2575.11332  2480.98941   -23.25052  -467.93181  -206.35125
  E(xc)   -3990.88224 -3990.66092 -3991.29485     0.98186     0.93413    -1.41604
  Local    2029.73522  2257.17314  2559.89880   -68.20663   983.70318   447.52093
  n-local -2688.23609 -2688.23609 -2688.23609     0.00000     0.00000     0.00000
  augment  1409.30031  1409.30031  1409.30031     0.00000     0.00000     0.00000
  Kinetic 10512.81060 10505.16189 10510.57613     0.43414     2.35784     2.88487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.36818   -26.51900   -29.14601     4.40759    10.01357     7.69221
  in kB     -18.73085   -18.83799   -20.70411     3.13097     7.11322     5.46423
  external pressure =      -19.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.73 kB
  Total+kin.     1.282      -0.304      -3.180       3.531       8.843       5.719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64634824 eV

  energy  without entropy=    -1432.53899737  energy(sigma->0) =    -1432.61056462
 
 d Force = 0.6456153E-01[-0.736E-01, 0.203E+00]  d Energy = 0.6449450E-01 0.670E-04
 d Force = 0.8955102E+00[-0.130E+01, 0.309E+01]  d Ewald  = 0.8938881E+00 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.646348  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.247661 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5417: real time    0.7009
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4617.14       4589.58

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5871: real time   16.0170


--------------------------------------- Iteration    946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0767
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7373: real time    3.7376
       DOS:  cpu time    0.0022: real time    0.0038
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8686: real time    3.9080

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5028548E-01  (-0.5448669E-02)
 number of electron     895.9999894 magnetization 
 augmentation part      199.7586795 magnetization 

  free energy =  -0.143269659802E+04  energy without entropy=  -0.143258385927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0803
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6690: real time    3.6698
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8428

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8817712E-02  (-0.9523281E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.7558359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.1354  2.1354  1.7366  1.4128  1.4128  1.3998  1.2404  1.2404  1.1882  1.1882
  0.9619  0.9619  0.8570  0.6694  0.6694  0.6901  0.6901  0.4959  0.4959  0.5234
  0.5234  0.4034  0.4034  0.5261  0.5261  0.2600  0.2600  0.3310  0.3310  0.4520
  0.4520  0.3521  0.3521  0.3104  0.3351  0.3351  0.4257  0.4257  0.4188

  free energy =  -0.143270541573E+04  energy without entropy=  -0.143259271773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4094: real time    3.4097
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5489: real time    3.5750

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4295647E-03  (-0.5423642E-03)
 number of electron     895.9999893 magnetization 
 augmentation part      199.7563126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1314  2.1752  1.4718  1.4718  1.3453  1.3453  1.2639  1.2639  0.9595  0.9595
  0.8300  0.8300  0.7701  0.7701  0.7183  0.6121  0.6121  0.5345  0.5345  0.5080
  0.3833  0.3833  0.4346  0.4346  0.2642  0.3921  0.3921  0.3582  0.3582  0.3062
  0.3471  0.3471  0.3954  0.3856  0.3856

  free energy =  -0.143270584529E+04  energy without entropy=  -0.143259333819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    946(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0705
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3802: real time    2.3804
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4442: real time    2.4784

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1907513E-04  (-0.7954266E-04)
 number of electron     895.9999893 magnetization 
 augmentation part      199.7563126 magnetization 

  free energy =  -0.143270586437E+04  energy without entropy=  -0.143259314626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17026.61046-17118.47112-17329.41527    95.77252  -487.16917  -232.59106
  Hartree  2691.22449  2573.38572  2489.00801   -18.91318  -449.78568  -204.30964
  E(xc)   -3990.89947 -3990.75772 -3991.14981     0.98188     0.98574    -1.39110
  Local    2041.75836  2258.84560  2546.53625   -74.60602   943.38131   443.52542
  n-local -2688.78157 -2688.78157 -2688.78157     0.00000     0.00000     0.00000
  augment  1409.37074  1409.37074  1409.37074     0.00000     0.00000     0.00000
  Kinetic 10513.47760 10504.72839 10510.84788     0.24257     2.45658     2.53418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.09180   -27.31144   -29.21525     3.47776     9.86879     7.76779
  in kB     -18.53452   -19.40091   -20.75329     2.47046     7.01037     5.51791
  external pressure =      -19.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.87 kB
  Total+kin.     1.678      -0.889      -3.412       2.962       8.801       5.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.70586437 eV

  energy  without entropy=    -1432.59314626  energy(sigma->0) =    -1432.66829166
 
 d Force = 0.5954373E-01[-0.779E-01, 0.197E+00]  d Energy = 0.5951612E-01 0.276E-04
 d Force = 0.4394169E+00[-0.176E+01, 0.263E+01]  d Ewald  = 0.4377226E+00 0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1156


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.705864  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.307177 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5380: real time    0.6240
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4616.44       4591.12

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6238: real time   15.9442


--------------------------------------- Iteration    947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0832
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7375: real time    3.7378
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8679: real time    3.9100

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4738467E-01  (-0.4538545E-02)
 number of electron     895.9999822 magnetization 
 augmentation part      199.7640367 magnetization 

  free energy =  -0.143275322996E+04  energy without entropy=  -0.143263296281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0865
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6477: real time    3.6480
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8294

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8300983E-02  (-0.9032578E-02)
 number of electron     895.9999822 magnetization 
 augmentation part      199.7598552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.1979  2.0765  1.5817  1.5817  1.4862  1.2786  1.2786  1.1688  1.0171  1.0171
  0.9214  0.9214  0.9271  0.9271  0.6616  0.6616  0.6464  0.5457  0.5457  0.5021
  0.5021  0.4025  0.4025  0.4184  0.4184  0.4527  0.4527  0.2847  0.4242  0.4242
  0.3176  0.3176  0.3584  0.3584  0.3627  0.3627  0.3719

  free energy =  -0.143276153095E+04  energy without entropy=  -0.143264164664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0778
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5440: real time    3.5443
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6739: real time    3.7172

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3013780E-03  (-0.6254403E-03)
 number of electron     895.9999822 magnetization 
 augmentation part      199.7590757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.2025  2.0716  1.6324  1.6324  1.3706  1.3706  1.2556  1.2556  1.0888  1.0888
  0.9367  0.9367  0.9134  0.9134  0.6727  0.6727  0.4994  0.4994  0.5540  0.5540
  0.5921  0.3938  0.3938  0.4771  0.4771  0.4159  0.4159  0.3183  0.3183  0.2865
  0.4550  0.4129  0.4129  0.3660  0.3660  0.3291  0.3514  0.3514

  free energy =  -0.143276183233E+04  energy without entropy=  -0.143264157084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    947(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4145: real time    2.4147
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4779: real time    2.5055

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1096928E-04  (-0.8443852E-04)
 number of electron     895.9999822 magnetization 
 augmentation part      199.7590757 magnetization 

  free energy =  -0.143276182136E+04  energy without entropy=  -0.143264164696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17033.62019-17118.24911-17322.58276    96.51473  -464.49215  -229.67423
  Hartree  2683.98197  2571.69796  2497.47221   -14.87777  -430.78476  -201.82550
  E(xc)   -3990.95236 -3990.88663 -3991.05046     0.98046     1.03870    -1.35880
  Local    2056.03759  2260.38524  2531.16798   -80.08889   901.41848   438.54161
  n-local -2689.30594 -2689.30594 -2689.30594     0.00000     0.00000     0.00000
  augment  1409.39343  1409.39343  1409.39343     0.00000     0.00000     0.00000
  Kinetic 10514.21396 10504.43973 10511.09945     0.06004     2.47645     2.14822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.88301   -28.15678   -29.43755     2.58855     9.65673     7.83131
  in kB     -18.38621   -20.00140   -20.91120     1.83880     6.85974     5.56303
  external pressure =      -19.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.08 kB
  Total+kin.     2.020      -1.527      -3.729       2.420       8.727       5.619


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76182136 eV

  energy  without entropy=    -1432.64164696  energy(sigma->0) =    -1432.72176322
 
 d Force = 0.5611349E-01[-0.806E-01, 0.193E+00]  d Energy = 0.5595699E-01 0.157E-03
 d Force =-0.4280208E-01[-0.224E+01, 0.215E+01]  d Ewald  =-0.4457711E-01 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.761821  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.363134 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5368: real time    0.5987
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4614.89       4595.48

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7772: real time   16.0877


--------------------------------------- Iteration    948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.1529
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7333: real time    3.7337
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8633: real time    3.9761

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4609235E-01  (-0.5065083E-02)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7639384 magnetization 

  free energy =  -0.143280792468E+04  energy without entropy=  -0.143267911649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0917
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6503: real time    3.6506
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8370

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8618846E-02  (-0.9460265E-02)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7619057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.0015  1.9278  1.9278  1.7941  1.5452  1.5452  1.2387  1.2387  0.9931  0.9931
  0.8201  0.8201  0.7262  0.7262  0.5643  0.5643  0.4903  0.4903  0.4235  0.4235
  0.5220  0.5220  0.2435  0.2435  0.4164  0.4164  0.4429  0.4429  0.4140  0.4140
  0.3550  0.3550  0.3349  0.3599  0.3889

  free energy =  -0.143281654352E+04  energy without entropy=  -0.143268813720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0721
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4604: real time    3.4618
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6005: real time    3.6288

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3138253E-03  (-0.6051340E-03)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7624728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  1.9543  1.9543  1.9030  1.9030  1.5300  1.5300  1.2386  1.2386  0.9861  0.9861
  0.8332  0.8332  0.7493  0.7493  0.5978  0.5978  0.4772  0.4772  0.5418  0.5418
  0.4253  0.4253  0.2313  0.4543  0.4543  0.3355  0.3355  0.2903  0.4025  0.4025
  0.4398  0.4398  0.3337  0.3755  0.3755  0.3862

  free energy =  -0.143281685735E+04  energy without entropy=  -0.143268817578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    948(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0798
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3965: real time    2.3966
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4762: real time    2.5041

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3185050E-04  (-0.6838211E-04)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7624728 magnetization 

  free energy =  -0.143281688920E+04  energy without entropy=  -0.143268821880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0392: real time    0.0392
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0637: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17041.58368-17118.01925-17314.30857    96.72090  -441.13946  -226.16115
  Hartree  2676.27864  2570.48849  2507.28348   -10.99211  -411.34278  -199.37164
  E(xc)   -3991.02167 -3991.02454 -3990.98005     0.98285     1.09073    -1.32111
  Local    2071.82655  2261.54300  2513.15069   -84.80419   858.38432   433.06106
  n-local -2689.82213 -2689.82213 -2689.82213     0.00000     0.00000     0.00000
  augment  1409.41524  1409.41524  1409.41524     0.00000     0.00000     0.00000
  Kinetic 10514.98965 10504.24368 10511.28670    -0.12874     2.42298     1.73969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.54886   -28.80698   -29.60611     1.77870     9.41578     7.94685
  in kB     -18.14884   -20.46327   -21.03094     1.26352     6.68858     5.64511
  external pressure =      -19.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.19 kB
  Total+kin.     2.443      -2.042      -3.983       1.928       8.649       5.611


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.81688920 eV

  energy  without entropy=    -1432.68821880  energy(sigma->0) =    -1432.77399906
 
 d Force = 0.5557933E-01[-0.793E-01, 0.190E+00]  d Energy = 0.5506784E-01 0.511E-03
 d Force =-0.5380816E+00[-0.273E+01, 0.165E+01]  d Ewald  =-0.5399430E+00 0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.816889  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.418202 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5295: real time    0.6085
    FEWALD:  cpu time    0.0090: real time    0.0093

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4617.98       4596.75

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6816: real time   16.0588


--------------------------------------- Iteration    949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0635
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8247: real time    3.8250
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9534: real time    3.9782

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4841787E-01  (-0.6174698E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7699873 magnetization 

  free energy =  -0.143286527522E+04  energy without entropy=  -0.143272847701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0763
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6246: real time    3.6249
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7653: real time    3.7980

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9277888E-02  (-0.1007858E-01)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7650935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  1.9535  1.9535  1.9636  1.9968  1.5414  1.5414  1.2238  1.2238  1.1433  1.1433
  0.8293  0.8293  0.6339  0.6339  0.7387  0.7387  0.7011  0.4750  0.4750  0.5735
  0.5735  0.4982  0.4982  0.2161  0.3782  0.3782  0.4067  0.4067  0.4352  0.4352
  0.3030  0.3030  0.3880  0.3880  0.3297  0.3688  0.3828  0.3939

  free energy =  -0.143287455311E+04  energy without entropy=  -0.143273761534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1066
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4992: real time    3.4995
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6300: real time    3.7008

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4087416E-03  (-0.6003192E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7659922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  1.9520  1.9520  2.0310  1.9212  1.5908  1.5908  1.2507  1.2507  1.1442  1.1442
  0.8610  0.8610  0.7683  0.7683  0.6131  0.6131  0.7012  0.7012  0.5013  0.5013
  0.5568  0.5568  0.3793  0.3793  0.2182  0.4525  0.4525  0.3524  0.3524  0.2969
  0.2969  0.4446  0.4446  0.3982  0.3982  0.3439  0.3778  0.3778  0.3971

  free energy =  -0.143287496185E+04  energy without entropy=  -0.143273791636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    949(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3464: real time    2.3466
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.4093: real time    2.4386

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3358878E-04  (-0.7068233E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7659922 magnetization 

  free energy =  -0.143287499544E+04  energy without entropy=  -0.143273808656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17050.46399-17117.74248-17304.66827    96.43919  -417.25689  -222.02735
  Hartree  2668.14376  2568.99053  2517.50476    -7.29492  -391.55685  -196.29036
  E(xc)   -3991.09881 -3991.17570 -3990.93262     0.98749     1.13801    -1.27931
  Local    2088.92174  2262.84683  2493.36191   -88.75901   814.49124   426.33889
  n-local -2690.30458 -2690.30458 -2690.30458     0.00000     0.00000     0.00000
  augment  1409.45134  1409.45134  1409.45134     0.00000     0.00000     0.00000
  Kinetic 10515.80969 10504.19735 10511.42211    -0.32452     2.34507     1.31248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.17233   -29.36819   -29.79683     1.04823     9.16058     8.05434
  in kB     -17.88137   -20.86194   -21.16642     0.74462     6.50729     5.72146
  external pressure =      -19.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.28 kB
  Total+kin.     2.887      -2.510      -4.224       1.486       8.577       5.607


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.87499544 eV

  energy  without entropy=    -1432.73808656  energy(sigma->0) =    -1432.82935915
 
 d Force = 0.5873011E-01[-0.750E-01, 0.192E+00]  d Energy = 0.5810624E-01 0.624E-03
 d Force =-0.1034512E+01[-0.322E+01, 0.115E+01]  d Ewald  =-0.1036434E+01 0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.874995  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.476308 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5129: real time    0.5813
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4620.94       4597.45

    ORTHCH:  cpu time    0.2511: real time    0.2511
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6853: real time   15.9954


--------------------------------------- Iteration    950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0683
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7246: real time    3.7250
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8566: real time    3.8869

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5435277E-01  (-0.7733344E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7736631 magnetization 

  free energy =  -0.143292931462E+04  energy without entropy=  -0.143278517645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0821
    SETDIJ:  cpu time    0.0241: real time    0.0253
     EDDAV:  cpu time    3.5935: real time    3.5939
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7303: real time    3.7718

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1061097E-01  (-0.1128095E-01)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7704145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.0686  2.0686  1.7700  1.7700  1.5709  1.5709  1.2030  1.2030  1.1039  1.1039
  0.7925  0.7925  0.7785  0.7785  0.6367  0.6367  0.4929  0.4929  0.6357  0.3477
  0.3477  0.4546  0.4546  0.2473  0.5138  0.3379  0.3379  0.3019  0.3019  0.3964
  0.3964  0.4220  0.4220  0.3702  0.3924  0.3924

  free energy =  -0.143293992559E+04  energy without entropy=  -0.143279571228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0639
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4288: real time    3.4292
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5634: real time    3.5916

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4363850E-03  (-0.6662825E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7710159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.0770  2.0770  1.7807  1.7807  1.5232  1.5232  1.2114  1.2114  1.2432  0.9232
  0.9232  0.8090  0.8090  0.8303  0.6593  0.6593  0.5022  0.5022  0.6400  0.2337
  0.4574  0.4574  0.4557  0.4557  0.3270  0.3270  0.3009  0.3009  0.3411  0.3411
  0.4422  0.4422  0.3961  0.3961  0.3713  0.4011  0.4011

  free energy =  -0.143294036198E+04  energy without entropy=  -0.143279627837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    950(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0828
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3711: real time    2.3713
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.4391: real time    2.4834

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3846310E-04  (-0.8095619E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7710159 magnetization 

  free energy =  -0.143294040044E+04  energy without entropy=  -0.143279624649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0734: real time    0.0735
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5661: real time    0.5662
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17060.20608-17117.39336-17293.75421    95.72026  -393.01610  -217.26192
  Hartree  2659.27108  2568.16709  2528.73816    -3.80899  -371.60439  -192.98561
  E(xc)   -3991.18001 -3991.32678 -3990.90988     0.99271     1.18065    -1.23274
  Local    2107.67656  2263.44073  2471.37312   -91.98290   770.08118   418.78098
  n-local -2690.71767 -2690.71767 -2690.71767     0.00000     0.00000     0.00000
  augment  1409.49262  1409.49262  1409.49262     0.00000     0.00000     0.00000
  Kinetic 10516.62607 10504.21044 10511.44981    -0.52339     2.23039     0.85560
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.66891   -29.75841   -29.95952     0.39770     8.87173     8.15631
  in kB     -17.52376   -21.13913   -21.28199     0.28251     6.30210     5.79390
  external pressure =      -19.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.29 kB
  Total+kin.     3.409      -2.872      -4.415       1.089       8.497       5.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.94040044 eV

  energy  without entropy=    -1432.79624649  energy(sigma->0) =    -1432.89234912
 
 d Force = 0.6594179E-01[-0.657E-01, 0.198E+00]  d Energy = 0.6540500E-01 0.537E-03
 d Force =-0.1518882E+01[-0.370E+01, 0.659E+00]  d Ewald  =-0.1520865E+01 0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.940400  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.541713 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5331: real time    0.6544
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4623.89       4600.55

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5515: real time   15.9225


--------------------------------------- Iteration    951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0627
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7567: real time    3.7571
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8828: real time    3.9083

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6663930E-01  (-0.7098675E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7789287 magnetization 

  free energy =  -0.143300700128E+04  energy without entropy=  -0.143285762795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0710
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6562: real time    3.6565
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7991: real time    3.8222

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1019750E-01  (-0.1086497E-01)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7731736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.0795  2.0795  1.8115  1.8115  1.5583  1.5583  1.2202  1.2202  1.0904  1.0904
  1.1116  0.9012  0.7859  0.7859  0.5624  0.5624  0.6673  0.6673  0.6486  0.5351
  0.5351  0.4528  0.4528  0.3035  0.3035  0.2349  0.4634  0.4634  0.3451  0.3451
  0.3092  0.3092  0.3022  0.4374  0.3955  0.3955  0.3863  0.3863  0.3784

  free energy =  -0.143301719878E+04  energy without entropy=  -0.143286782555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3060: real time    3.3063
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4351: real time    3.4634

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4455776E-03  (-0.5648103E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7748281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  2.0164  2.0164  1.8177  1.6233  1.6233  1.2083  1.2083  1.1293  1.0183  1.0183
  0.8610  0.7411  0.7411  0.5714  0.5714  0.6237  0.6237  0.5347  0.5347  0.1916
  0.2874  0.2874  0.4924  0.4924  0.2877  0.2877  0.4044  0.4044  0.3563  0.3563
  0.4162  0.4162  0.3311  0.4004  0.3949

  free energy =  -0.143301764435E+04  energy without entropy=  -0.143286847669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    951(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0717
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3186: real time    2.3188
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3853: real time    2.4175

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5126802E-04  (-0.6206948E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7748281 magnetization 

  free energy =  -0.143301769562E+04  energy without entropy=  -0.143286854429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5668: real time    0.5671
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.73863-17116.95855-17281.67476    94.61682  -368.60961  -211.86576
  Hartree  2649.95688  2567.36044  2540.70648    -0.47340  -351.50386  -189.28847
  E(xc)   -3991.27111 -3991.47284 -3990.90485     0.99245     1.21541    -1.17910
  Local    2127.61067  2263.88521  2447.44949   -94.55829   725.33892   410.24404
  n-local -2690.99907 -2690.99907 -2690.99907     0.00000     0.00000     0.00000
  augment  1409.52089  1409.52089  1409.52089     0.00000     0.00000     0.00000
  Kinetic 10517.44759 10504.28254 10511.33364    -0.69049     2.12369     0.38176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.10426   -30.01286   -30.19967    -0.11290     8.56456     8.29247
  in kB     -17.12266   -21.31988   -21.45259    -0.08020     6.08391     5.89062
  external pressure =      -19.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.27 kB
  Total+kin.     3.961      -3.154      -4.629       0.779       8.419       5.643


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.01769562 eV

  energy  without entropy=    -1432.86854429  energy(sigma->0) =    -1432.96797851
 
 d Force = 0.7791207E-01[-0.519E-01, 0.208E+00]  d Energy = 0.7729518E-01 0.617E-03
 d Force =-0.1979416E+01[-0.415E+01, 0.190E+00]  d Ewald  =-0.1981457E+01 0.204E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.017696  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.619008 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5300: real time    0.6424
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4621.36       4597.03

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4473: real time   15.7776


--------------------------------------- Iteration    952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7318: real time    3.7322
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8585: real time    3.8881

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8473448E-01  (-0.4885040E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7804873 magnetization 

  free energy =  -0.143310237884E+04  energy without entropy=  -0.143295148078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0720
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6411: real time    3.6414
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7803: real time    3.8076

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8371922E-02  (-0.9074690E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7797699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  2.0194  2.0194  1.7539  1.6201  1.6201  1.2664  1.2664  1.2659  1.1212  0.8711
  0.8711  0.9224  0.9224  0.7143  0.7143  0.4588  0.4588  0.5901  0.5901  0.1443
  0.5822  0.5822  0.4095  0.4095  0.3247  0.3247  0.2748  0.2864  0.4687  0.4071
  0.4071  0.3384  0.4114  0.4114  0.3843  0.3843  0.3932

  free energy =  -0.143311075076E+04  energy without entropy=  -0.143295979490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0821
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4436: real time    3.4439
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5952: real time    3.6223

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3656302E-03  (-0.4863369E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7791584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  2.0246  2.0246  1.7796  1.6448  1.6448  1.3506  1.3506  1.2618  1.1202  0.8915
  0.8915  0.9446  0.9446  0.7242  0.7242  0.5261  0.5261  0.5898  0.5898  0.1327
  0.5642  0.5642  0.4530  0.4530  0.3880  0.3880  0.3200  0.3200  0.2724  0.2885
  0.3929  0.3929  0.3332  0.4382  0.4382  0.3945  0.3945  0.3889

  free energy =  -0.143311111639E+04  energy without entropy=  -0.143296013071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    952(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0681
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2030: real time    2.2032
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2666: real time    2.2987

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3048996E-04  (-0.5030213E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7791584 magnetization 

  free energy =  -0.143311114688E+04  energy without entropy=  -0.143296017182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.97463-17116.43804-17268.55006    93.18230  -344.24867  -205.85588
  Hartree  2640.45198  2567.17560  2552.92265     2.48761  -331.37173  -185.43887
  E(xc)   -3991.35795 -3991.60189 -3990.91190     0.98870     1.24077    -1.12517
  Local    2148.48648  2263.63356  2422.32956   -96.31760   680.57800   400.94999
  n-local -2691.15123 -2691.15123 -2691.15123     0.00000     0.00000     0.00000
  augment  1409.56437  1409.56437  1409.56437     0.00000     0.00000     0.00000
  Kinetic 10518.19650 10504.34094 10511.03601    -0.84670     2.04286    -0.06624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.41596   -30.10817   -30.39207    -0.50570     8.24123     8.46383
  in kB     -16.63372   -21.38759   -21.58926    -0.35922     5.85422     6.01235
  external pressure =      -19.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.18 kB
  Total+kin.     4.588      -3.338      -4.777       0.538       8.342       5.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.11114688 eV

  energy  without entropy=    -1432.96017182  energy(sigma->0) =    -1433.06082186
 
 d Force = 0.9413076E-01[-0.340E-01, 0.222E+00]  d Energy = 0.9345126E-01 0.680E-03
 d Force =-0.2406640E+01[-0.457E+01,-0.248E+00]  d Ewald  =-0.2408732E+01 0.209E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.111147  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.712459 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5126: real time    0.6137
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4620.23       4598.30

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4302: real time   15.7293


--------------------------------------- Iteration    953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0614
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6815: real time    3.6819
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8109: real time    3.8347

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1043707E+00  (-0.4542168E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7875610 magnetization 

  free energy =  -0.143321548711E+04  energy without entropy=  -0.143306662992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0689
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6448: real time    3.6454
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8092

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8226881E-02  (-0.8920261E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7829189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.0497  2.0497  1.9608  1.7431  1.4767  1.3569  1.3569  0.8953  0.8953  0.8526
  0.8526  0.8784  0.8319  0.6873  0.6873  0.0792  0.5787  0.5787  0.6293  0.4123
  0.4123  0.2476  0.3334  0.3334  0.4349  0.4349  0.3117  0.3117  0.4297  0.4297
  0.3690  0.3690  0.4173  0.4173  0.4121

  free energy =  -0.143322371399E+04  energy without entropy=  -0.143307465137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0742
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.4140: real time    3.4144
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5459: real time    3.5843

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3530367E-03  (-0.4904650E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7832621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.0447  2.0447  1.9207  1.7217  1.5167  1.3930  1.3930  0.9175  0.9175  0.7768
  0.7768  0.8517  0.8517  0.8412  0.8412  0.0788  0.6227  0.6227  0.6255  0.4361
  0.4361  0.3115  0.3115  0.2517  0.4128  0.4128  0.3996  0.3996  0.3211  0.3211
  0.4342  0.4342  0.3762  0.3762  0.4227  0.4227

  free energy =  -0.143322406703E+04  energy without entropy=  -0.143307512788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    953(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0691
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2116: real time    2.2120
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2848: real time    2.3089

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2602662E-04  (-0.5466696E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7832621 magnetization 

  free energy =  -0.143322409306E+04  energy without entropy=  -0.143307515975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5580: real time    0.5581
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.81746-17115.83939-17254.51310    91.46842  -320.15721  -199.26179
  Hartree  2630.46483  2567.27321  2565.49569     5.28245  -311.51985  -181.22473
  E(xc)   -3991.43278 -3991.70858 -3990.92575     0.97589     1.26125    -1.07549
  Local    2170.41921  2262.93348  2395.93121   -97.49666   636.37637   390.62875
  n-local -2691.14704 -2691.14704 -2691.14704     0.00000     0.00000     0.00000
  augment  1409.61826  1409.61826  1409.61826     0.00000     0.00000     0.00000
  Kinetic 10518.85715 10504.39716 10510.59253    -0.96783     1.97722    -0.45923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.66931   -30.10438   -30.57969    -0.73773     7.93778     8.60752
  in kB     -16.10333   -21.38490   -21.72253    -0.52405     5.63866     6.11442
  external pressure =      -19.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.04 kB
  Total+kin.     5.242      -3.465      -4.890       0.395       8.290       5.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.22409306 eV

  energy  without entropy=    -1433.07515975  energy(sigma->0) =    -1433.17444862
 
 d Force = 0.1134687E+00[-0.136E-01, 0.241E+00]  d Energy = 0.1129462E+00 0.522E-03
 d Force =-0.2791266E+01[-0.494E+01,-0.645E+00]  d Ewald  =-0.2793362E+01 0.210E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.224093  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.825406 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5307: real time    0.6070
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4622.77       4594.36

    ORTHCH:  cpu time    0.2548: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3950: real time   15.6794


--------------------------------------- Iteration    954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6891: real time    3.6896
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0637: real time    0.0637
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8232: real time    3.8526

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1266099E+00  (-0.4215383E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7908417 magnetization 

  free energy =  -0.143335067693E+04  energy without entropy=  -0.143320802989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0718
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6299: real time    3.6304
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.7989

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7498404E-02  (-0.8186777E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7846628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  2.0703  2.0703  2.0056  1.6867  1.6867  1.2477  1.2477  1.0115  1.0115  0.8282
  0.8282  0.8491  0.8491  0.8810  0.8810  0.0814  0.7211  0.7211  0.6766  0.4749
  0.4749  0.3220  0.3220  0.4329  0.4329  0.2601  0.4474  0.4474  0.3963  0.3963
  0.4403  0.4403  0.3059  0.3168  0.4028  0.4028  0.3571  0.3718

  free energy =  -0.143335817533E+04  energy without entropy=  -0.143321542830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.0928
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3183: real time    3.3187
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4719: real time    3.5085

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2882323E-03  (-0.4415876E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7868440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.0771  2.0771  1.9965  1.6720  1.6720  1.2375  1.2375  1.0141  1.0141  0.8525
  0.8525  1.0138  0.8675  0.8675  0.8866  0.7735  0.7735  0.0758  0.6637  0.4722
  0.4722  0.3146  0.3146  0.2576  0.3822  0.3822  0.4457  0.4457  0.4968  0.4968
  0.3107  0.3150  0.3806  0.3806  0.3954  0.3954  0.4201  0.4201  0.3788

  free energy =  -0.143335846356E+04  energy without entropy=  -0.143321584286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    954(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.0830
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.2037: real time    2.2061
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2874: real time    2.3164

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2552503E-04  (-0.4760120E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7868440 magnetization 

  free energy =  -0.143335848909E+04  energy without entropy=  -0.143321595343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.16272-17115.17756-17239.70344    89.52304  -296.56447  -192.12542
  Hartree  2620.38013  2567.70471  2578.42922     7.92359  -292.11476  -176.79299
  E(xc)   -3991.49524 -3991.79169 -3990.94736     0.95388     1.27495    -1.02824
  Local    2192.95998  2261.78731  2368.38975   -98.16942   593.11524   379.48532
  n-local -2690.96317 -2690.96317 -2690.96317     0.00000     0.00000     0.00000
  augment  1409.67218  1409.67218  1409.67218     0.00000     0.00000     0.00000
  Kinetic 10519.35012 10504.41939 10510.00024    -1.07689     1.91373    -0.78447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.89020   -29.98031   -30.75405    -0.84580     7.62469     8.75420
  in kB     -15.54988   -21.29676   -21.84639    -0.60082     5.41626     6.21862
  external pressure =      -19.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.86 kB
  Total+kin.     5.902      -3.521      -4.963       0.323       8.239       5.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.35848909 eV

  energy  without entropy=    -1433.21595343  energy(sigma->0) =    -1433.31097720
 
 d Force = 0.1346526E+00[ 0.848E-02, 0.261E+00]  d Energy = 0.1343960E+00 0.257E-03
 d Force =-0.3124359E+01[-0.526E+01,-0.992E+00]  d Ewald  =-0.3126480E+01 0.212E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1395


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.358489  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.959802 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5383: real time    0.6334
    FEWALD:  cpu time    0.0087: real time    0.0087

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4623.75       4592.81

    ORTHCH:  cpu time    0.2524: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3267: real time   15.6540


--------------------------------------- Iteration    955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6417: real time    3.6421
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.7996

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1475641E+00  (-0.4232114E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7916059 magnetization 

  free energy =  -0.143350602768E+04  energy without entropy=  -0.143337389751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0823
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6175: real time    3.6180
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7606: real time    3.7962

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8026176E-02  (-0.8719016E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7857324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.1725  2.1725  1.7293  1.7293  1.4089  1.4089  1.1665  1.1665  0.9979  0.9979
  0.9653  0.9653  0.8634  0.7906  0.5387  0.5387  0.1191  0.4193  0.4193  0.5366
  0.5366  0.5157  0.5157  0.2582  0.2582  0.4504  0.4124  0.4124  0.3887  0.3887
  0.3305  0.3305  0.3092  0.3986  0.3718  0.3718

  free energy =  -0.143351405386E+04  energy without entropy=  -0.143338199514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0698
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3138: real time    3.3142
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4531: real time    3.4796

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3056751E-03  (-0.4730449E-03)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7870979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.1775  2.1775  1.7644  1.7644  1.4352  1.4352  1.1791  1.1791  1.0410  1.0410
  0.9595  0.9595  0.8614  0.7949  0.5823  0.5823  0.1179  0.5892  0.5892  0.4201
  0.4201  0.3601  0.3601  0.2666  0.2666  0.4820  0.4820  0.4578  0.4116  0.4116
  0.3519  0.3519  0.3941  0.3790  0.3790  0.3397  0.3262

  free energy =  -0.143351435953E+04  energy without entropy=  -0.143338219005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    955(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0657
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.2609: real time    2.2611
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3335: real time    2.3541

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1484037E-04  (-0.5910889E-04)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7870979 magnetization 

  free energy =  -0.143351437437E+04  energy without entropy=  -0.143338229887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17118.90397-17114.47159-17224.26455    87.38818  -273.69918  -184.49855
  Hartree  2610.05113  2568.27564  2591.66971    10.30536  -273.31262  -171.93325
  E(xc)   -3991.54236 -3991.84797 -3990.98162     0.91922     1.28074    -0.98696
  Local    2216.09385  2260.33886  2339.81187   -98.27506   551.20152   367.29796
  n-local -2690.56505 -2690.56505 -2690.56505     0.00000     0.00000     0.00000
  augment  1409.72646  1409.72646  1409.72646     0.00000     0.00000     0.00000
  Kinetic 10519.62420 10504.39768 10509.33298    -1.16677     1.84063    -1.01641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.14721   -29.77745   -30.90166    -0.82909     7.31109     8.86279
  in kB     -15.02210   -21.15265   -21.95125    -0.58895     5.19349     6.29576
  external pressure =      -19.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.67 kB
  Total+kin.     6.519      -3.531      -4.987       0.323       8.191       5.916


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.51437437 eV

  energy  without entropy=    -1433.38229887  energy(sigma->0) =    -1433.47034921
 
 d Force = 0.1559044E+00[ 0.296E-01, 0.282E+00]  d Energy = 0.1558853E+00 0.192E-04
 d Force =-0.3401414E+01[-0.552E+01,-0.129E+01]  d Ewald  =-0.3403546E+01 0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.514374  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.115687 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5268: real time    0.6381
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4623.89       4591.97

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2765: real time   15.5861


--------------------------------------- Iteration    956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0766
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7307: real time    3.7310
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8582: real time    3.8974

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1669126E+00  (-0.4409987E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7909332 magnetization 

  free energy =  -0.143368127218E+04  energy without entropy=  -0.143356313132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6328: real time    3.6331
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.7897

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8000363E-02  (-0.8661949E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7878859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  2.1716  2.1716  1.8303  1.8303  1.4417  1.4417  1.1250  1.1250  1.1258  1.1258
  0.9797  0.9797  0.8656  0.8656  0.8298  0.8298  0.5305  0.5305  0.1364  0.5298
  0.5298  0.4236  0.4236  0.4916  0.4916  0.4667  0.3861  0.3861  0.2610  0.2730
  0.3308  0.3308  0.3009  0.3147  0.3583  0.3979  0.3979  0.3938  0.3756

  free energy =  -0.143368927254E+04  energy without entropy=  -0.143357081663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0633: real time    0.0859
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.2766: real time    3.2769
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4330: real time    3.4566

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3273469E-03  (-0.4610563E-03)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7868222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.1124  2.1124  2.0826  1.6430  1.6430  1.3812  1.3812  1.0973  1.0973  0.9391
  0.9391  0.9421  0.9421  0.7267  0.5782  0.5782  0.1684  0.6201  0.4542  0.4542
  0.3966  0.3966  0.4714  0.4714  0.2821  0.2821  0.3091  0.3091  0.4020  0.4020
  0.3853  0.3853  0.3357  0.3489  0.3489

  free energy =  -0.143368959989E+04  energy without entropy=  -0.143357116904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    956(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0874
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3038: real time    2.3041
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3672: real time    2.4190

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1222869E-04  (-0.6758346E-04)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7868222 magnetization 

  free energy =  -0.143368961212E+04  energy without entropy=  -0.143357101467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0404: real time    0.0407
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.93553-17113.73966-17208.34455    85.09893  -251.78440  -176.44055
  Hartree  2599.18340  2569.55347  2604.67406    12.22699  -254.75953  -167.07984
  E(xc)   -3991.57838 -3991.87800 -3991.03529     0.87200     1.28254    -0.95494
  Local    2240.04182  2258.06775  2310.94019   -97.64866   510.48346   354.55438
  n-local -2689.99051 -2689.99051 -2689.99051     0.00000     0.00000     0.00000
  augment  1409.76119  1409.76119  1409.76119     0.00000     0.00000     0.00000
  Kinetic 10519.63747 10504.31281 10508.63261    -1.26330     1.72155    -1.14127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.51201   -29.54444   -30.99377    -0.71405     6.94362     8.93777
  in kB     -14.57087   -20.98713   -22.01668    -0.50723     4.93246     6.34902
  external pressure =      -19.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.48 kB
  Total+kin.     7.040      -3.529      -4.945       0.374       8.105       5.967


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68961212 eV

  energy  without entropy=    -1433.57101467  energy(sigma->0) =    -1433.65007964
 
 d Force = 0.1751041E+00[ 0.480E-01, 0.302E+00]  d Energy = 0.1752377E+00-0.134E-03
 d Force =-0.3618455E+01[-0.572E+01,-0.152E+01]  d Ewald  =-0.3620559E+01 0.210E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1222


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.689612  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.290925 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5285: real time    0.6681
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4624.31       4586.34

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3797: real time   15.7427


--------------------------------------- Iteration    957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1062
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6929: real time    3.6932
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8197: real time    3.8890

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1831070E+00  (-0.3581274E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7890101 magnetization 

  free energy =  -0.143387270685E+04  energy without entropy=  -0.143376865303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6592: real time    3.6595
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8238

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7247206E-02  (-0.7999379E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7838504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.0914  2.0995  2.0995  1.6711  1.6711  1.3480  1.3480  1.1920  1.1920  1.0802
  1.0802  0.9097  0.9097  0.7218  0.5695  0.5695  0.1392  0.6284  0.6284  0.4489
  0.4489  0.4230  0.4230  0.4829  0.4829  0.4925  0.2967  0.2967  0.2950  0.2950
  0.3026  0.3780  0.3780  0.4154  0.4154  0.3667  0.3327

  free energy =  -0.143387995406E+04  energy without entropy=  -0.143377640030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1159
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3645: real time    3.3649
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5397: real time    3.5749

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2758489E-03  (-0.4458245E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7842447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1258  2.1258  1.9795  1.6915  1.6915  1.4159  1.4159  1.2009  1.2009  1.0767
  1.0767  0.9171  0.9171  0.7020  0.7020  0.5396  0.5396  0.5923  0.5923  0.4471
  0.4471  0.5337  0.4276  0.4276  0.4668  0.4668  0.2473  0.2596  0.2596  0.3049
  0.3049  0.4041  0.4041  0.3800  0.3800  0.3577  0.3110  0.3246

  free energy =  -0.143388022990E+04  energy without entropy=  -0.143377648794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    957(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0598
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1629: real time    2.1632
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2283: real time    2.2513

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.8807954E-05  (-0.4958730E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7842447 magnetization 

  free energy =  -0.143388023871E+04  energy without entropy=  -0.143377659966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.15813-17112.99509-17192.09411    82.68291  -231.02896  -168.01646
  Hartree  2588.86201  2570.81301  2617.66500    14.19709  -237.48111  -161.81048
  E(xc)   -3991.60457 -3991.89110 -3991.11103     0.81696     1.28026    -0.92693
  Local    2263.56860  2255.72010  2281.65555   -96.78907   472.31523   340.89495
  n-local -2689.24385 -2689.24385 -2689.24385     0.00000     0.00000     0.00000
  augment  1409.76217  1409.76217  1409.76217     0.00000     0.00000     0.00000
  Kinetic 10519.36785 10504.19453 10507.94214    -1.40444     1.53571    -1.19104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.07740   -29.27170   -31.05560    -0.49655     6.62114     8.95004
  in kB     -14.26214   -20.79339   -22.06060    -0.35273     4.70338     6.35773
  external pressure =      -19.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.32 kB
  Total+kin.     7.398      -3.504      -4.857       0.482       8.046       5.985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88023871 eV

  energy  without entropy=    -1433.77659966  energy(sigma->0) =    -1433.84569236
 
 d Force = 0.1905139E+00[ 0.621E-01, 0.319E+00]  d Energy = 0.1906266E+00-0.113E-03
 d Force =-0.3770627E+01[-0.585E+01,-0.169E+01]  d Ewald  =-0.3772686E+01 0.206E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.880239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.481551 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5257: real time    0.5916
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4626.14       4583.39

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3273: real time   15.6475


--------------------------------------- Iteration    958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0849
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7217: real time    3.7220
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8480: real time    3.8969

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1926444E+00  (-0.3986233E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7826772 magnetization 

  free energy =  -0.143407287429E+04  energy without entropy=  -0.143398325106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6725: real time    3.6728
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8097: real time    3.8327

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7756202E-02  (-0.8711625E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7774492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.0077  2.0077  2.0285  1.8936  1.6458  1.2655  1.2655  1.1011  1.1011  1.0363
  0.8749  0.8749  0.7452  0.5771  0.5771  0.6665  0.6665  0.4477  0.4477  0.5189
  0.5189  0.4403  0.4403  0.2473  0.3950  0.3950  0.3378  0.3378  0.4310  0.3038
  0.3038  0.3146  0.3803  0.3803  0.3767

  free energy =  -0.143408063049E+04  energy without entropy=  -0.143399077588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0862
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4855: real time    3.4858
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6293: real time    3.6652

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2886873E-03  (-0.5438106E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7771891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.0260  1.9733  1.9733  1.8169  1.8169  1.3383  1.3383  1.1681  1.1681  0.9092
  0.9092  0.9026  0.7753  0.5621  0.5621  0.6684  0.6684  0.4536  0.4536  0.4569
  0.4569  0.5099  0.5099  0.2471  0.3387  0.3387  0.4237  0.4237  0.4182  0.4182
  0.3649  0.3649  0.3036  0.3036  0.3337  0.3333

  free energy =  -0.143408091918E+04  energy without entropy=  -0.143399089407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    958(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1720: real time    2.1723
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2334: real time    2.2634

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.7007897E-05  (-0.5701554E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7771891 magnetization 

  free energy =  -0.143408092618E+04  energy without entropy=  -0.143399096100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1958: real time    0.1959
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.47865-17112.24782-17175.65900    80.16055  -211.62199  -159.29485
  Hartree  2577.75639  2572.25967  2630.64467    15.76994  -220.82304  -156.40222
  E(xc)   -3991.61996 -3991.88528 -3991.21746     0.75044     1.27406    -0.90657
  Local    2287.93200  2253.01260  2251.99150   -95.34995   436.14741   326.65390
  n-local -2688.35700 -2688.35700 -2688.35700     0.00000     0.00000     0.00000
  augment  1409.71063  1409.71063  1409.71063     0.00000     0.00000     0.00000
  Kinetic 10518.81028 10504.02012 10507.36424    -1.59202     1.26345    -1.14067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.87778   -29.11856   -31.15390    -0.26104     6.23990     8.90958
  in kB     -14.12035   -20.68461   -22.13043    -0.18543     4.43256     6.32900
  external pressure =      -18.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.26 kB
  Total+kin.     7.567      -3.567      -4.774       0.585       7.934       5.978


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.08092618 eV

  energy  without entropy=    -1433.99096100  energy(sigma->0) =    -1434.05093779
 
 d Force = 0.2006431E+00[ 0.704E-01, 0.331E+00]  d Energy = 0.2006875E+00-0.444E-04
 d Force =-0.3859783E+01[-0.592E+01,-0.180E+01]  d Ewald  =-0.3861795E+01 0.201E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.080926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.682239 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5221: real time    0.5908
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4625.30       4577.77

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4527: real time   15.7669


--------------------------------------- Iteration    959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0605
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7167: real time    3.7170
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8433: real time    3.8674

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1965153E+00  (-0.4144946E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7741655 magnetization 

  free energy =  -0.143427743450E+04  energy without entropy=  -0.143419923466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0642
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8127

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8198173E-02  (-0.9035701E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7701311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.0700  2.0017  2.0017  1.9368  1.7270  1.3140  1.3140  1.1848  1.1848  1.1075
  0.9533  0.9533  0.8052  0.8052  0.5664  0.5664  0.6495  0.6495  0.4686  0.4686
  0.5105  0.5105  0.3214  0.3214  0.2607  0.3605  0.3605  0.5113  0.4609  0.4609
  0.3057  0.3146  0.3218  0.3218  0.3796  0.3796  0.4262  0.4262

  free energy =  -0.143428563267E+04  energy without entropy=  -0.143420757313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0599
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4123: real time    3.4126
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5495: real time    3.5675

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3135857E-03  (-0.5038887E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7699367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1705  1.9828  1.9828  1.9269  1.7489  1.4654  1.2970  1.2970  1.1336  1.1336
  0.9304  0.9304  0.8584  0.8584  0.5677  0.5677  0.6355  0.6355  0.3672  0.3672
  0.4715  0.4715  0.5274  0.5274  0.5065  0.4340  0.4340  0.2672  0.3992  0.3992
  0.3503  0.3503  0.2931  0.3143  0.3143  0.4477  0.3583  0.3583  0.3990

  free energy =  -0.143428594626E+04  energy without entropy=  -0.143420791327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    959(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0733
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2716: real time    2.2718
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3440: real time    2.3726

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1467441E-04  (-0.5650093E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7699367 magnetization 

  free energy =  -0.143428596093E+04  energy without entropy=  -0.143420787583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0595
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.81908-17111.49998-17159.18354    77.54509  -193.72786  -150.34490
  Hartree  2566.94646  2574.03616  2643.33527    17.09350  -205.19662  -150.74813
  E(xc)   -3991.62124 -3991.86088 -3991.33720     0.67760     1.26401    -0.88837
  Local    2311.98865  2249.90319  2222.52295   -93.50081   402.61541   311.80556
  n-local -2687.32300 -2687.32300 -2687.32300     0.00000     0.00000     0.00000
  augment  1409.63734  1409.63734  1409.63734     0.00000     0.00000     0.00000
  Kinetic 10517.98816 10503.81143 10506.86286    -1.85868     0.90381    -1.01336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.83420   -28.92721   -31.11680    -0.04330     5.85876     8.81080
  in kB     -14.08939   -20.54868   -22.10407    -0.03076     4.16182     6.25882
  external pressure =      -18.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.19 kB
  Total+kin.     7.600      -3.600      -4.576       0.660       7.807       5.940


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.28596093 eV

  energy  without entropy=    -1434.20787583  energy(sigma->0) =    -1434.25993256
 
 d Force = 0.2051355E+00[ 0.734E-01, 0.337E+00]  d Energy = 0.2050347E+00 0.101E-03
 d Force =-0.3881368E+01[-0.592E+01,-0.184E+01]  d Ewald  =-0.3883283E+01 0.191E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1423


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.285961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.887274 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5194: real time    0.6870
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4628.39       4578.05

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4484: real time   15.8214


--------------------------------------- Iteration    960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0953
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6819: real time    3.6824
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8699

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1957259E+00  (-0.4319481E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7658222 magnetization 

  free energy =  -0.143448167219E+04  energy without entropy=  -0.143441285953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0766
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6263: real time    3.6267
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7650: real time    3.8017

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8197578E-02  (-0.8880073E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7623142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1940  2.0053  1.8572  1.8572  1.5908  1.2768  1.2768  1.0866  1.0866  0.9597
  0.9597  0.8943  0.5574  0.5574  0.6392  0.6392  0.6353  0.4349  0.4349  0.4478
  0.4478  0.4758  0.4758  0.5298  0.4482  0.4482  0.2704  0.2838  0.3203  0.3203
  0.3991  0.3991  0.3294  0.3294  0.4217  0.3921

  free energy =  -0.143448986977E+04  energy without entropy=  -0.143442084914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0757
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4103: real time    3.4107
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5583: real time    3.5810

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2824615E-03  (-0.4882806E-03)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7623340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1557  2.0840  1.8789  1.8789  1.6180  1.2784  1.2784  1.0797  1.0797  1.0236
  0.9663  0.9663  0.7577  0.7577  0.5657  0.5657  0.6293  0.4379  0.4379  0.4688
  0.4688  0.5383  0.4358  0.4358  0.4716  0.4716  0.2485  0.2829  0.3266  0.3266
  0.3283  0.3283  0.3849  0.3849  0.4133  0.4133  0.3859

  free energy =  -0.143449015223E+04  energy without entropy=  -0.143442134098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    960(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0661
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.1429: real time    2.1431
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2163: real time    2.2364

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3839807E-05  (-0.5605096E-04)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7623340 magnetization 

  free energy =  -0.143449015607E+04  energy without entropy=  -0.143442127148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.11453-17110.74334-17142.80749    74.84176  -177.48065  -141.23498
  Hartree  2556.06438  2576.29459  2655.68633    18.16365  -191.03395  -144.98003
  E(xc)   -3991.60960 -3991.81490 -3991.47139     0.59927     1.24847    -0.87346
  Local    2336.09139  2246.30302  2193.47331   -91.25818   372.28477   296.55661
  n-local -2686.18851 -2686.18851 -2686.18851     0.00000     0.00000     0.00000
  augment  1409.55635  1409.55635  1409.55635     0.00000     0.00000     0.00000
  Kinetic 10516.93777 10503.53878 10506.46660    -2.19367     0.44810    -0.83225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.89422   -28.68549   -30.91626     0.15282     5.46673     8.63590
  in kB     -14.13202   -20.37698   -21.96162     0.10856     3.88333     6.13458
  external pressure =      -18.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.10 kB
  Total+kin.     7.535      -3.591      -4.247       0.703       7.650       5.856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.49015607 eV

  energy  without entropy=    -1434.42127148  energy(sigma->0) =    -1434.46719454
 
 d Force = 0.2043679E+00[ 0.713E-01, 0.337E+00]  d Energy = 0.2041951E+00 0.173E-03
 d Force =-0.3835387E+01[-0.586E+01,-0.182E+01]  d Ewald  =-0.3837221E+01 0.183E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.490156  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.091469 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5271: real time    0.5868
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4630.64       4581.84

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2842: real time   15.5574


--------------------------------------- Iteration    961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0751
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5741: real time    3.5744
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7073: real time    3.7422

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1905466E+00  (-0.3741225E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.7572200 magnetization 

  free energy =  -0.143468069888E+04  energy without entropy=  -0.143461868228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0986
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6409: real time    3.6413
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7866: real time    3.8378

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7118704E-02  (-0.7795839E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.7537790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.1973  1.9055  1.9055  1.8922  1.5650  1.2974  1.2974  1.2107  1.2107  1.1789
  0.8405  0.8405  0.8932  0.8932  0.6032  0.6032  0.6641  0.4786  0.4786  0.4336
  0.4336  0.5232  0.5232  0.4793  0.4793  0.2457  0.4700  0.4700  0.3631  0.3631
  0.4299  0.3869  0.3869  0.2942  0.3213  0.3398  0.3398  0.3440  0.3619

  free energy =  -0.143468781758E+04  energy without entropy=  -0.143462570722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0736
    SETDIJ:  cpu time    0.0240: real time    0.0261
     EDDAV:  cpu time    3.2364: real time    3.2368
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.3796: real time    3.4082

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2625350E-03  (-0.4004055E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.7539754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.1632  2.1632  1.6183  1.6183  1.4202  1.3453  1.3453  1.0022  0.9840  0.9840
  0.7119  0.7119  0.7261  0.7261  0.7439  0.5073  0.5073  0.5076  0.5076  0.6170
  0.4482  0.4482  0.4084  0.4084  0.4828  0.2711  0.3022  0.3022  0.4442  0.3988
  0.3988  0.3589  0.3589  0.3468  0.3871

  free energy =  -0.143468808012E+04  energy without entropy=  -0.143462606250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    961(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0808
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2145: real time    2.2148
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2876: real time    2.3218

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1163800E-04  (-0.5661765E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.7539754 magnetization 

  free energy =  -0.143468809176E+04  energy without entropy=  -0.143462600722E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.31721-17109.96085-17126.66426    72.04896  -162.98360  -132.03125
  Hartree  2545.36971  2578.89425  2667.37767    18.90717  -178.03336  -139.16324
  E(xc)   -3991.57712 -3991.74368 -3991.60312     0.51769     1.22974    -0.85904
  Local    2359.95456  2242.37274  2165.40474   -88.56483   344.97353   281.08347
  n-local -2685.02082 -2685.02082 -2685.02082     0.00000     0.00000     0.00000
  augment  1409.50266  1409.50266  1409.50266     0.00000     0.00000     0.00000
  Kinetic 10515.75133 10503.28156 10506.16682    -2.60055    -0.08407    -0.61415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.96838   -28.30563   -30.46778     0.30844     5.10224     8.41579
  in kB     -14.18470   -20.10714   -21.64304     0.21910     3.62442     5.97823
  external pressure =      -18.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.08 kB
  Total+kin.     7.434      -3.474      -3.731       0.703       7.485       5.748


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.68809176 eV

  energy  without entropy=    -1434.62600722  energy(sigma->0) =    -1434.66739691
 
 d Force = 0.1983544E+00[ 0.637E-01, 0.333E+00]  d Energy = 0.1979357E+00 0.419E-03
 d Force =-0.3721405E+01[-0.572E+01,-0.172E+01]  d Ewald  =-0.3723118E+01 0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1261


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.688092  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.289404 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5186: real time    0.5918
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4629.80       4583.67

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.0839: real time   15.4055


--------------------------------------- Iteration    962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0659
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6208: real time    3.6213
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7521: real time    3.7812

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1798328E+00  (-0.4169325E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.7505208 magnetization 

  free energy =  -0.143486791296E+04  energy without entropy=  -0.143481029130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0677
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6181: real time    3.6186
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0626: real time    0.0629
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7602: real time    3.7841

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6827466E-02  (-0.7555254E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.7467409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.1331  2.1331  1.7468  1.7468  1.3800  1.3800  1.3785  0.7852  0.7852  0.9910
  0.9910  0.8209  0.8209  0.8528  0.5371  0.5371  0.6354  0.6354  0.6042  0.4653
  0.4653  0.5464  0.5464  0.3984  0.3984  0.2865  0.3128  0.3128  0.3668  0.3668
  0.4154  0.4154  0.4476  0.4476  0.3591  0.3809  0.3809

  free energy =  -0.143487474043E+04  energy without entropy=  -0.143481739099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0668
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3307: real time    3.3312
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4738: real time    3.4950

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2095489E-03  (-0.4684407E-03)
 number of electron     896.0000271 magnetization 
 augmentation part      199.7469305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.1322  2.1322  1.7929  1.7929  1.3643  1.3582  1.3582  0.8491  0.8491  1.0115
  0.9833  0.9833  0.7067  0.7067  0.8023  0.7384  0.5598  0.5598  0.5302  0.5302
  0.4634  0.4634  0.3491  0.3491  0.5634  0.4222  0.4222  0.3772  0.3772  0.3031
  0.3125  0.3251  0.3251  0.4766  0.4428  0.3673  0.3960  0.3897

  free energy =  -0.143487494998E+04  energy without entropy=  -0.143481741077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    962(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0968
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.2639: real time    2.2642
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3379: real time    2.3884

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1961451E-04  (-0.5439989E-04)
 number of electron     896.0000271 magnetization 
 augmentation part      199.7469305 magnetization 

  free energy =  -0.143487493036E+04  energy without entropy=  -0.143481749724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0611
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5617: real time    0.5618
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.39417-17109.12525-17110.88172    69.15767  -150.30593  -122.79838
  Hartree  2534.85583  2581.85208  2678.58555    19.21018  -166.37582  -133.44198
  E(xc)   -3991.52738 -3991.64566 -3991.72555     0.43259     1.20491    -0.84258
  Local    2383.53125  2238.02096  2138.20390   -85.30930   320.90969   265.65298
  n-local -2683.80063 -2683.80063 -2683.80063     0.00000     0.00000     0.00000
  augment  1409.47192  1409.47192  1409.47192     0.00000     0.00000     0.00000
  Kinetic 10514.49457 10502.99872 10505.92482    -3.05443    -0.67527    -0.38201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.00008   -27.85934   -29.85318     0.43671     4.75759     8.18803
  in kB     -14.20722   -19.79011   -21.20645     0.31022     3.37959     5.81643
  external pressure =      -18.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.32 kB
  Total+kin.     7.338      -3.294      -3.089       0.669       7.304       5.639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.87493036 eV

  energy  without entropy=    -1434.81749724  energy(sigma->0) =    -1434.85578599
 
 d Force = 0.1872366E+00[ 0.512E-01, 0.323E+00]  d Energy = 0.1868386E+00 0.398E-03
 d Force =-0.3539585E+01[-0.552E+01,-0.156E+01]  d Ewald  =-0.3541172E+01 0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.874930  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.476243 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5299: real time    0.6709
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4632.33       4579.73

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2822: real time   15.6354


--------------------------------------- Iteration    963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0817
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7107: real time    3.7112
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8419: real time    3.8854

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1639939E+00  (-0.4499352E-02)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7436707 magnetization 

  free energy =  -0.143503894386E+04  energy without entropy=  -0.143498420266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0880
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6046: real time    3.6050
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7484: real time    3.7912

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7366044E-02  (-0.8048487E-02)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7417906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1812  2.1812  1.7907  1.6936  1.6936  1.3517  1.2528  1.0166  0.9058  0.9058
  0.8290  0.8290  0.6425  0.6425  0.5733  0.5733  0.6603  0.5555  0.5555  0.4202
  0.4202  0.5427  0.4598  0.4598  0.2872  0.2872  0.4709  0.4273  0.4273  0.3202
  0.3239  0.3239  0.3341  0.3341  0.3745

  free energy =  -0.143504630991E+04  energy without entropy=  -0.143499177463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0834
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4121: real time    3.4126
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5698: real time    3.5923

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2575493E-03  (-0.4842571E-03)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7413256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.1819  2.1819  1.7598  1.7089  1.7089  1.3515  1.2034  1.2034  0.9146  0.9146
  0.6570  0.6570  0.7828  0.7828  0.7539  0.5765  0.5765  0.5427  0.5427  0.3969
  0.3969  0.5367  0.5220  0.5220  0.4667  0.4667  0.2826  0.2826  0.4283  0.4283
  0.3892  0.3196  0.3196  0.3232  0.3434  0.3434

  free energy =  -0.143504656746E+04  energy without entropy=  -0.143499172329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    963(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.2594: real time    2.2597
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3301: real time    2.3528

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1416674E-04  (-0.6720924E-04)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7413256 magnetization 

  free energy =  -0.143504655329E+04  energy without entropy=  -0.143499178672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0338: real time    0.0338
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.32979-17108.20160-17095.57787    66.15012  -139.48123  -113.59911
  Hartree  2524.74192  2584.74004  2689.26656    19.34272  -156.09820  -127.69209
  E(xc)   -3991.45735 -3991.52097 -3991.82243     0.34247     1.17609    -0.82248
  Local    2406.59853  2233.75203  2112.12669   -81.78198   300.19630   250.20061
  n-local -2682.60788 -2682.60788 -2682.60788     0.00000     0.00000     0.00000
  augment  1409.50294  1409.50294  1409.50294     0.00000     0.00000     0.00000
  Kinetic 10513.24021 10502.78485 10505.68243    -3.52426    -1.33305    -0.16712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.94290   -27.18206   -29.06103     0.52907     4.45990     7.91982
  in kB     -14.16660   -19.30900   -20.64374     0.37583     3.16813     5.62591
  external pressure =      -18.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.68 kB
  Total+kin.     7.278      -2.931      -2.318       0.596       7.120       5.503


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.04655329 eV

  energy  without entropy=    -1434.99178672  energy(sigma->0) =    -1435.02829777
 
 d Force = 0.1718695E+00[ 0.349E-01, 0.309E+00]  d Energy = 0.1716229E+00 0.247E-03
 d Force =-0.3290744E+01[-0.525E+01,-0.133E+01]  d Ewald  =-0.3292176E+01 0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1155


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.046553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.647866 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5208: real time    0.5831
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4633.31       4577.77

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4243: real time   15.7448


--------------------------------------- Iteration    964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0639
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7208: real time    3.7212
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0607
    MIXING:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8492: real time    3.8771

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1451417E+00  (-0.4457995E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.7415224 magnetization 

  free energy =  -0.143519170918E+04  energy without entropy=  -0.143513741291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0736
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6216: real time    3.6221
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    3.7930

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8070387E-02  (-0.8809863E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.7347146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1880  2.1880  1.7638  1.6993  1.6993  1.4794  1.3644  1.1654  0.9821  0.9821
  0.7028  0.7028  0.8598  0.7959  0.7959  0.5879  0.5879  0.4791  0.4791  0.5566
  0.5566  0.4764  0.4764  0.4997  0.4997  0.4691  0.4691  0.2875  0.2875  0.4691
  0.3254  0.3254  0.3278  0.3278  0.3122  0.4074  0.4074  0.3918

  free energy =  -0.143519977957E+04  energy without entropy=  -0.143514526817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0635
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5479: real time    3.5484
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6875: real time    3.7089

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2502477E-03  (-0.5519994E-03)
 number of electron     896.0000349 magnetization 
 augmentation part      199.7358856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1834  2.1834  1.7634  1.7634  1.5468  1.5468  1.3758  1.3758  1.0214  1.0214
  0.8676  0.8175  0.8175  0.6704  0.6704  0.7034  0.7034  0.4953  0.4953  0.5771
  0.5771  0.4485  0.4485  0.5101  0.5101  0.4586  0.4586  0.3054  0.3054  0.3301
  0.3301  0.4598  0.4258  0.4258  0.3093  0.3290  0.3290  0.3667  0.3667

  free energy =  -0.143520002981E+04  energy without entropy=  -0.143514549634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    964(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0670
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.5024: real time    2.5030
       DOS:  cpu time    0.0020: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.5665: real time    2.5996

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.4743855E-04  (-0.8559012E-04)
 number of electron     896.0000349 magnetization 
 augmentation part      199.7358856 magnetization 

  free energy =  -0.143519998237E+04  energy without entropy=  -0.143514542622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0343: real time    0.0343
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.12283-17107.15114-17080.85723    63.00156  -130.51152  -104.49692
  Hartree  2514.32269  2587.88887  2698.81150    19.29268  -147.45851  -121.87186
  E(xc)   -3991.40357 -3991.40115 -3991.92891     0.25000     1.13683    -0.79949
  Local    2429.71765  2229.00753  2087.74801   -78.00435   283.03036   234.77056
  n-local -2681.38186 -2681.38186 -2681.38186     0.00000     0.00000     0.00000
  augment  1409.48429  1409.48429  1409.48429     0.00000     0.00000     0.00000
  Kinetic 10511.98511 10502.56716 10505.40037    -4.01965    -2.03189     0.01791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.03000   -26.61778   -28.35531     0.52023     4.16527     7.62020
  in kB     -14.22847   -18.90816   -20.14243     0.36955     2.95883     5.41307
  external pressure =      -17.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.95 kB
  Total+kin.     7.092      -2.628      -1.608       0.440       6.900       5.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.19998237 eV

  energy  without entropy=    -1435.14542622  energy(sigma->0) =    -1435.18179699
 
 d Force = 0.1534773E+00[ 0.159E-01, 0.291E+00]  d Energy = 0.1534291E+00 0.482E-04
 d Force =-0.2976941E+01[-0.491E+01,-0.104E+01]  d Ewald  =-0.2978220E+01 0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.199982  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.801295 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5207: real time    0.5680
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4631.91       4580.02

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.8048: real time   16.0477


--------------------------------------- Iteration    965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0645
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7151: real time    3.7155
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8467: real time    3.8732

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1250461E+00  (-0.3971186E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.7288208 magnetization 

  free energy =  -0.143532507588E+04  energy without entropy=  -0.143526849089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0680
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6466: real time    3.6470
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7794: real time    3.8112

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7676090E-02  (-0.8561040E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.7227240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.2070  2.2070  1.7686  1.7686  1.6543  1.3188  1.3188  1.2721  1.0239  1.0239
  0.6846  0.6846  0.8310  0.8310  0.5906  0.5906  0.5602  0.5602  0.4341  0.4341
  0.4727  0.4727  0.2738  0.2738  0.4634  0.4634  0.4850  0.4750  0.4173  0.4173
  0.3110  0.3110  0.3426  0.3426  0.3822  0.4165

  free energy =  -0.143533275197E+04  energy without entropy=  -0.143527664521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0678
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4679: real time    3.4684
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6096: real time    3.6338

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1914483E-03  (-0.5553983E-03)
 number of electron     896.0000262 magnetization 
 augmentation part      199.7248459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2397  2.2397  1.7597  1.7597  1.6469  1.5104  1.5104  1.1271  1.0566  1.0566
  0.6769  0.6769  0.8486  0.8486  0.5947  0.5947  0.5305  0.5305  0.5845  0.5845
  0.4112  0.4112  0.2755  0.2755  0.4823  0.4823  0.4923  0.4923  0.3079  0.3079
  0.3419  0.3419  0.4260  0.4260  0.3969  0.3969  0.4019

  free energy =  -0.143533294342E+04  energy without entropy=  -0.143527658367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    965(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0725
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4084: real time    2.4086
       DOS:  cpu time    0.0020: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    2.4732: real time    2.5134

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.6687340E-05  (-0.7793333E-04)
 number of electron     896.0000262 magnetization 
 augmentation part      199.7248459 magnetization 

  free energy =  -0.143533293673E+04  energy without entropy=  -0.143527677771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0350: real time    0.0350
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.78881-17105.92803-17066.81477    59.68004  -123.36755   -95.55348
  Hartree  2503.91411  2591.99376  2707.89278    18.62508  -140.16790  -116.26445
  E(xc)   -3991.38272 -3991.30433 -3992.05195     0.15245     1.09455    -0.77788
  Local    2452.63483  2223.09036  2064.46984   -73.53419   269.19640   219.72219
  n-local -2680.15186 -2680.15186 -2680.15186     0.00000     0.00000     0.00000
  augment  1409.36852  1409.36852  1409.36852     0.00000     0.00000     0.00000
  Kinetic 10510.70554 10502.34161 10504.98530    -4.48334    -2.80153     0.17237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.33187   -26.22145   -27.93363     0.44003     3.95397     7.29875
  in kB     -14.44291   -18.62662   -19.84288     0.31258     2.80874     5.18473
  external pressure =      -17.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.07 kB
  Total+kin.     6.730      -2.418      -1.102       0.221       6.699       5.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.33293673 eV

  energy  without entropy=    -1435.27677771  energy(sigma->0) =    -1435.31421706
 
 d Force = 0.1330747E+00[-0.489E-02, 0.271E+00]  d Energy = 0.1329544E+00 0.120E-03
 d Force =-0.2598849E+01[-0.452E+01,-0.680E+00]  d Ewald  =-0.2599954E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.332937  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.934249 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5442: real time    0.7125
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4632.05       4581.28

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6824: real time   16.0876


--------------------------------------- Iteration    966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.1102
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7834: real time    3.7837
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9122: real time    3.9849

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1032394E+00  (-0.3929532E-02)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7150894 magnetization 

  free energy =  -0.143543618280E+04  energy without entropy=  -0.143537708541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0735
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6221: real time    3.6244
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7519: real time    3.7927

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7370706E-02  (-0.8254682E-02)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7144339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.1531  2.1531  2.0064  1.8005  1.8005  1.4753  1.4753  1.4026  0.9905  0.9905
  0.8822  0.8822  0.6445  0.6445  0.7315  0.7315  0.5203  0.5203  0.6053  0.6053
  0.4238  0.4238  0.5188  0.5188  0.2753  0.2753  0.4898  0.4762  0.4762  0.4339
  0.4339  0.2847  0.2847  0.4005  0.4005  0.3376  0.3376  0.3954  0.3502

  free energy =  -0.143544355351E+04  energy without entropy=  -0.143538413911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0709
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3962: real time    3.3965
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5264: real time    3.5619

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2795840E-03  (-0.4587820E-03)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7149155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.2265  2.0395  2.0395  1.8984  1.5116  1.5116  1.3844  1.0067  1.0067  0.8202
  0.8202  0.6260  0.6260  0.7418  0.7418  0.5278  0.5278  0.5907  0.5907  0.4196
  0.4196  0.2660  0.4857  0.4857  0.4976  0.4976  0.3121  0.3121  0.4172  0.4172
  0.3388  0.3388  0.3709  0.3709  0.3994

  free energy =  -0.143544383309E+04  energy without entropy=  -0.143538448912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    966(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0970
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2779: real time    2.2782
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3430: real time    2.4021

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1657603E-04  (-0.5689512E-04)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7149155 magnetization 

  free energy =  -0.143544384967E+04  energy without entropy=  -0.143538447355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0630: real time    0.0711
    FORHAR:  cpu time    0.0428: real time    0.0623
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.35442-17104.47906-17053.53022    56.14464  -117.99299   -86.82888
  Hartree  2493.80914  2595.54717  2716.40585    17.45734  -133.87739  -110.68338
  E(xc)   -3991.35715 -3991.20672 -3992.14930     0.05414     1.04943    -0.75316
  Local    2475.04083  2217.44532  2042.50897   -68.36511   258.23366   204.97000
  n-local -2678.97918 -2678.97918 -2678.97918     0.00000     0.00000     0.00000
  augment  1409.26864  1409.26864  1409.26864     0.00000     0.00000     0.00000
  Kinetic 10509.54941 10502.28090 10504.50404    -4.90441    -3.59017     0.25886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.65421   -25.75441   -27.60267     0.38662     3.82254     6.96344
  in kB     -14.67188   -18.29485   -19.60778     0.27464     2.71537     4.94653
  external pressure =      -17.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.18 kB
  Total+kin.     6.332      -2.132      -0.668       0.010       6.515       4.972


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.44384967 eV

  energy  without entropy=    -1435.38447355  energy(sigma->0) =    -1435.42405763
 
 d Force = 0.1115110E+00[-0.265E-01, 0.250E+00]  d Energy = 0.1109129E+00 0.598E-03
 d Force =-0.2166855E+01[-0.407E+01,-0.266E+00]  d Ewald  =-0.2167794E+01 0.938E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1359


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0466

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.443850  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.045162 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5251: real time    0.7547
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4631.91       4581.70

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4967: real time   16.1228


--------------------------------------- Iteration    967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0793
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6338: real time    3.6342
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7632: real time    3.8037

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8380070E-01  (-0.3049679E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7085509 magnetization 

  free energy =  -0.143552763379E+04  energy without entropy=  -0.143546415930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6749: real time    3.6753
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8352

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5526134E-02  (-0.6341534E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7060763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2440  2.0721  2.0721  1.8590  1.5405  1.4882  1.4882  1.0917  1.0917  0.9483
  0.9483  0.6735  0.6735  0.7631  0.7470  0.6838  0.6838  0.5001  0.5001  0.5357
  0.5357  0.2335  0.4544  0.4544  0.5130  0.5130  0.3963  0.3963  0.3159  0.3159
  0.4133  0.4133  0.3304  0.3304  0.4011  0.3840  0.3840

  free energy =  -0.143553315992E+04  energy without entropy=  -0.143546972718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0661
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4508: real time    3.4511
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5854: real time    3.6134

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2152766E-03  (-0.3757971E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7065804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.2712  2.2712  1.8857  1.8756  1.6985  1.4690  1.4690  1.1357  1.1357  0.9230
  0.9230  0.7123  0.7123  0.7602  0.7602  0.7813  0.7511  0.4955  0.4955  0.5274
  0.5274  0.4950  0.4950  0.2460  0.2974  0.2974  0.5134  0.4109  0.4109  0.4752
  0.3361  0.3361  0.4138  0.4138  0.3511  0.4222  0.3933  0.3933

  free energy =  -0.143553337520E+04  energy without entropy=  -0.143547004753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    967(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0907
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1205: real time    2.1215
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1828: real time    2.2407

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1263186E-05  (-0.4039459E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7065804 magnetization 

  free energy =  -0.143553337394E+04  energy without entropy=  -0.143547004309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5522: real time    0.5524
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.85811-17102.75240-17041.06833    52.34584  -114.30589   -78.38556
  Hartree  2483.88171  2599.54387  2724.39800    16.02933  -129.34149  -105.38725
  E(xc)   -3991.34134 -3991.11534 -3992.22364    -0.04836     0.99254    -0.73342
  Local    2497.29065  2211.15850  2022.03990   -62.76533   250.80392   190.80565
  n-local -2677.87097 -2677.87097 -2677.87097     0.00000     0.00000     0.00000
  augment  1409.18137  1409.18137  1409.18137     0.00000     0.00000     0.00000
  Kinetic 10508.48748 10502.31053 10503.86918    -5.23633    -4.39470     0.33281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.86069   -25.17591   -27.30597     0.32514     3.75439     6.63223
  in kB     -14.81857   -17.88391   -19.39702     0.23097     2.66696     4.71126
  external pressure =      -17.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.33 kB
  Total+kin.     5.998      -1.738      -0.268      -0.215       6.335       4.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.53337394 eV

  energy  without entropy=    -1435.47004309  energy(sigma->0) =    -1435.51226365
 
 d Force = 0.9025923E-01[-0.472E-01, 0.228E+00]  d Energy = 0.8952427E-01 0.735E-03
 d Force =-0.1684154E+01[-0.357E+01, 0.201E+00]  d Ewald  =-0.1684904E+01 0.750E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1428


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.533374  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.134687 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5270: real time    0.6460
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4633.17       4580.44

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2850: real time   15.6728


--------------------------------------- Iteration    968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6678: real time    3.6681
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8204

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6363085E-01  (-0.3325724E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7005540 magnetization 

  free energy =  -0.143559700605E+04  energy without entropy=  -0.143553059420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6630: real time    3.6633
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8193

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5669022E-02  (-0.6313329E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6974833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.3341  2.3341  1.9097  1.8238  1.4047  1.4047  1.1890  1.1890  1.2171  1.2171
  0.8757  0.8757  0.6982  0.6982  0.4985  0.4985  0.5444  0.5444  0.6029  0.5293
  0.5293  0.2423  0.2599  0.2932  0.2932  0.5113  0.3723  0.3723  0.4347  0.4347
  0.3724  0.4047  0.4047  0.4266  0.4266

  free energy =  -0.143560267508E+04  energy without entropy=  -0.143553638707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0617
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3175: real time    3.3178
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4546: real time    3.4732

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2208424E-03  (-0.3710890E-03)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6995667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.3294  2.2784  1.9162  1.7688  1.4926  1.4285  1.4285  1.1883  1.1883  1.2186
  0.9088  0.9088  0.7128  0.7128  0.4843  0.4843  0.6348  0.6348  0.5384  0.5384
  0.4933  0.4933  0.2450  0.2607  0.2993  0.2993  0.5128  0.3884  0.3884  0.4268
  0.4268  0.3731  0.4299  0.4299  0.3990  0.3990

  free energy =  -0.143560289592E+04  energy without entropy=  -0.143553645767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    968(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0632
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1752: real time    2.1756
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2437: real time    2.2669

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1508887E-04  (-0.5339942E-04)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6995667 magnetization 

  free energy =  -0.143560288083E+04  energy without entropy=  -0.143553640464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.34478-17100.69298-17029.47890    48.22598  -112.20669   -70.28898
  Hartree  2473.48770  2604.26776  2731.30161    13.99756  -126.16481  -100.20907
  E(xc)   -3991.32298 -3991.02455 -3992.26646    -0.15102     0.92838    -0.71945
  Local    2520.01369  2203.79476  2003.66482   -56.29076   246.41678   177.17274
  n-local -2676.86618 -2676.86618 -2676.86618     0.00000     0.00000     0.00000
  augment  1409.13371  1409.13371  1409.13371     0.00000     0.00000     0.00000
  Kinetic 10507.51973 10502.45682 10503.12440    -5.48861    -5.18401     0.39353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.01058   -24.56213   -27.01848     0.29315     3.78966     6.34878
  in kB     -14.92504   -17.44791   -19.19280     0.20824     2.69202     4.50991
  external pressure =      -17.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.50 kB
  Total+kin.     5.687      -1.290       0.113      -0.426       6.192       4.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.60288083 eV

  energy  without entropy=    -1435.53640464  energy(sigma->0) =    -1435.58072210
 
 d Force = 0.7026418E-01[-0.667E-01, 0.207E+00]  d Energy = 0.6950689E-01 0.757E-03
 d Force =-0.1161268E+01[-0.303E+01, 0.710E+00]  d Ewald  =-0.1161844E+01 0.576E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.602881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.204193 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5365: real time    0.5981
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4630.50       4577.34

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2481: real time   15.4958


--------------------------------------- Iteration    969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0709
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6660: real time    3.6663
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7981: real time    3.8424

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4561956E-01  (-0.3909160E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6960775 magnetization 

  free energy =  -0.143564851548E+04  energy without entropy=  -0.143558183120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1582
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.6521: real time    3.6525
       DOS:  cpu time    0.0022: real time    0.0064
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8308: real time    3.8930

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6148261E-02  (-0.6780823E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6938929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.2975  2.2975  1.8404  1.7816  1.7816  1.4321  1.4321  1.2064  1.2064  1.2502
  0.9161  0.9161  0.7426  0.7426  0.6106  0.6106  0.5396  0.5396  0.6170  0.6170
  0.4833  0.4833  0.2300  0.2878  0.2878  0.5091  0.5091  0.3183  0.3183  0.4208
  0.4208  0.3742  0.3742  0.4164  0.4164  0.4628  0.4628  0.4134

  free energy =  -0.143565466374E+04  energy without entropy=  -0.143558794822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0648
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3960: real time    3.3963
       DOS:  cpu time    0.0019: real time    0.0041
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5332: real time    3.5574

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2220826E-03  (-0.3643255E-03)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6942838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.3011  2.3011  1.9064  1.7606  1.7606  1.4117  1.4117  1.2644  1.2644  1.2099
  0.9188  0.9188  0.8250  0.8250  0.6337  0.6337  0.4548  0.4548  0.5284  0.5284
  0.6339  0.6339  0.2686  0.2686  0.4730  0.4730  0.5178  0.5178  0.4031  0.4031
  0.2930  0.3508  0.3508  0.4183  0.4183  0.3920  0.3920  0.4564  0.4313

  free energy =  -0.143565488582E+04  energy without entropy=  -0.143558821890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    969(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0767
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1504: real time    2.1506
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2284: real time    2.2552

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1473345E-04  (-0.3953563E-04)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6942838 magnetization 

  free energy =  -0.143565490055E+04  energy without entropy=  -0.143558818215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.86558-17098.24627-17018.80208    43.72027  -111.58355   -62.61042
  Hartree  2462.99307  2608.98032  2737.30005    11.56137  -124.42061   -95.51405
  E(xc)   -3991.29419 -3990.93015 -3992.27500    -0.25293     0.85888    -0.71806
  Local    2542.85152  2196.04366  1987.17976   -49.06362   245.03741   164.41636
  n-local -2675.98457 -2675.98457 -2675.98457     0.00000     0.00000     0.00000
  augment  1409.12918  1409.12918  1409.12918     0.00000     0.00000     0.00000
  Kinetic 10506.69485 10502.76209 10502.29780    -5.63712    -5.95158     0.48759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.10720   -23.87721   -26.78633     0.32796     3.94055     6.06142
  in kB     -14.99367   -16.96138   -19.02789     0.23297     2.79920     4.30578
  external pressure =      -16.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.69 kB
  Total+kin.     5.402      -0.762       0.440      -0.595       6.096       4.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.65490055 eV

  energy  without entropy=    -1435.58818215  energy(sigma->0) =    -1435.63266109
 
 d Force = 0.5244674E-01[-0.837E-01, 0.189E+00]  d Energy = 0.5201973E-01 0.427E-03
 d Force =-0.6024800E+00[-0.246E+01, 0.126E+01]  d Ewald  =-0.6028622E+00 0.382E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.654901  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.256213 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5272: real time    0.7261
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4629.94       4578.19

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3424: real time   15.7910


--------------------------------------- Iteration    970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0788
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7350: real time    3.7355
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8634: real time    3.9048

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3033679E-01  (-0.4665203E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6913763 magnetization 

  free energy =  -0.143568522261E+04  energy without entropy=  -0.143562250831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0874
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6490: real time    3.6493
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7765: real time    3.8318

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7290036E-02  (-0.7989367E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6908087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2901  2.0910  1.9570  1.9570  1.5943  1.3824  1.3824  1.3749  0.9706  0.9706
  0.9162  0.9162  0.5302  0.5302  0.6121  0.6121  0.6858  0.5852  0.5852  0.5102
  0.5102  0.4061  0.4061  0.3532  0.3532  0.2956  0.3240  0.3240  0.4076  0.4076
  0.4964  0.4514  0.4514  0.3688  0.4515  0.4226

  free energy =  -0.143569251264E+04  energy without entropy=  -0.143562988501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4266: real time    3.4269
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5662: real time    3.5863

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2783424E-03  (-0.4745056E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6888002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.3021  2.0529  2.0529  2.1089  1.6074  1.4021  1.4021  1.3625  1.0311  1.0311
  0.9017  0.9017  0.5344  0.5344  0.6907  0.6907  0.6146  0.6146  0.5481  0.5481
  0.4480  0.4480  0.5392  0.5392  0.4095  0.4095  0.3574  0.3574  0.2873  0.4918
  0.3329  0.3329  0.3508  0.4265  0.3879  0.3879  0.3930

  free energy =  -0.143569279099E+04  energy without entropy=  -0.143563046925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    970(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2428: real time    2.2431
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3081: real time    2.3423

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1153750E-04  (-0.5774959E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6888002 magnetization 

  free energy =  -0.143569280252E+04  energy without entropy=  -0.143563037386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.2025: real time    0.2026
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.47413-17095.35954-17009.06271    38.76082  -112.31724   -55.42895
  Hartree  2452.78927  2613.88375  2742.67708     8.28445  -123.37685   -90.95331
  E(xc)   -3991.26932 -3990.85353 -3992.26437    -0.35281     0.77588    -0.72699
  Local    2565.51391  2187.65662  1972.26512   -40.60055   245.64663   152.30390
  n-local -2675.21343 -2675.21343 -2675.21343     0.00000     0.00000     0.00000
  augment  1409.11010  1409.11010  1409.11010     0.00000     0.00000     0.00000
  Kinetic 10505.92673 10503.16282 10501.37132    -5.71105    -6.65172     0.62151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.24836   -23.24469   -26.74837     0.38085     4.07670     5.81616
  in kB     -15.09395   -16.51206   -19.00092     0.27054     2.89592     4.13156
  external pressure =      -16.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.81 kB
  Total+kin.     5.076      -0.242       0.611      -0.755       5.960       4.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.69280252 eV

  energy  without entropy=    -1435.63037386  energy(sigma->0) =    -1435.67199297
 
 d Force = 0.3805557E-01[-0.966E-01, 0.173E+00]  d Energy = 0.3790197E-01 0.154E-03
 d Force =-0.1738692E-01[-0.187E+01, 0.183E+01]  d Ewald  =-0.1760263E-01 0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1537


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0121

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.692803  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.294115 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5325: real time    0.6352
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4628.39       4582.27

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4719: real time   15.8860


--------------------------------------- Iteration    971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7632: real time    3.7635
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8905: real time    3.9197

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1890150E-01  (-0.5545525E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6844568 magnetization 

  free energy =  -0.143571169249E+04  energy without entropy=  -0.143565844399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6683: real time    3.6686
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8369

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8648741E-02  (-0.9337853E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6844421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.2525  2.0113  2.0113  2.0713  1.6903  1.3903  1.3903  1.3388  1.2037  1.2037
  1.0649  0.7817  0.7817  0.7861  0.5640  0.5640  0.6282  0.6282  0.4732  0.4732
  0.5649  0.5649  0.5608  0.5384  0.5384  0.3357  0.3357  0.2975  0.3850  0.3850
  0.3586  0.3586  0.4256  0.4256  0.4543  0.3737  0.3737  0.3887  0.4200

  free energy =  -0.143572034123E+04  energy without entropy=  -0.143566678024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0638
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4327: real time    3.4336
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5612: real time    3.5914

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2761914E-03  (-0.5418389E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6835274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2341  2.1622  2.0682  1.7672  1.3579  1.3579  1.3264  1.2067  1.2067  1.0027
  0.8176  0.8176  0.8600  0.6168  0.6168  0.5231  0.5231  0.5919  0.5919  0.3509
  0.3509  0.3043  0.3043  0.2819  0.4373  0.4373  0.3397  0.4580  0.4580  0.4765
  0.4325  0.4325  0.4126  0.4032  0.3909

  free energy =  -0.143572061742E+04  energy without entropy=  -0.143566729818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    971(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0650
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3495: real time    2.3498
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4226: real time    2.4428

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1815283E-04  (-0.6325319E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6835274 magnetization 

  free energy =  -0.143572063557E+04  energy without entropy=  -0.143566737441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.22270-17091.98215-17000.27501    33.27555  -114.28402   -48.82806
  Hartree  2442.50714  2619.32894  2746.74049     4.69975  -123.72375   -86.64283
  E(xc)   -3991.25679 -3990.80211 -3992.24386    -0.44954     0.68620    -0.75171
  Local    2588.33017  2178.17609  1959.63415   -31.36093   248.90537   141.00897
  n-local -2674.50735 -2674.50735 -2674.50735     0.00000     0.00000     0.00000
  augment  1409.05876  1409.05876  1409.05876     0.00000     0.00000     0.00000
  Kinetic 10505.17729 10503.61502 10500.31232    -5.71048    -7.27480     0.82617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.54496   -22.74427   -26.91198     0.45435     4.30899     5.61254
  in kB     -15.30464   -16.15658   -19.11715     0.32275     3.06093     3.98692
  external pressure =      -16.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.82 kB
  Total+kin.     4.634       0.211       0.620      -0.901       5.867       4.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.72063557 eV

  energy  without entropy=    -1435.66737441  energy(sigma->0) =    -1435.70288185
 
 d Force = 0.2804179E-01[-0.105E+00, 0.161E+00]  d Energy = 0.2783305E-01 0.209E-03
 d Force = 0.5831701E+00[-0.126E+01, 0.243E+01]  d Ewald  = 0.5831123E+00 0.578E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.720636  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.321948 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5282: real time    0.6386
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4623.61       4585.36

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6232: real time   15.9493


--------------------------------------- Iteration    972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7025: real time    3.7028
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8298: real time    3.8590

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1563963E-01  (-0.3712274E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6777268 magnetization 

  free energy =  -0.143573625705E+04  energy without entropy=  -0.143569664218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0820
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6353: real time    3.6356
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7820: real time    3.8126

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6143232E-02  (-0.6855873E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6747300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.2649  2.1505  2.1505  1.7676  1.4282  1.3516  1.3516  1.2955  1.2955  0.9884
  0.8319  0.8319  0.8170  0.7628  0.7628  0.5439  0.5439  0.5859  0.5859  0.6350
  0.5004  0.5004  0.3629  0.3629  0.2711  0.4749  0.4749  0.3392  0.3392  0.3306
  0.3802  0.3802  0.4541  0.4541  0.4375  0.3863  0.3948

  free energy =  -0.143574240029E+04  energy without entropy=  -0.143570269556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0676
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    3.3950: real time    3.3953
       DOS:  cpu time    0.0018: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5348: real time    3.5593

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2302792E-03  (-0.4087075E-03)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6764545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2507  2.1883  2.1883  1.7971  1.4990  1.2899  1.2899  1.3201  1.3201  1.0450
  0.8752  0.8752  0.7885  0.7885  0.8173  0.5694  0.5694  0.5923  0.5923  0.4924
  0.4924  0.3612  0.3612  0.5242  0.5242  0.5064  0.5064  0.3017  0.3017  0.3858
  0.3858  0.3207  0.3511  0.3511  0.3812  0.4418  0.4215  0.4215

  free energy =  -0.143574263056E+04  energy without entropy=  -0.143570291191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    972(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0799
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1940: real time    2.1943
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2717: real time    2.3018

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1759703E-04  (-0.4646022E-04)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6764545 magnetization 

  free energy =  -0.143574264816E+04  energy without entropy=  -0.143570295833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0379
    FORNL :  cpu time    0.5545: real time    0.5551
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0649: real time    0.0652
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.16115-17088.06656-16992.43842    27.19388  -117.36468   -42.89761
  Hartree  2432.00920  2625.14760  2750.39864     0.28475  -125.15396   -82.99076
  E(xc)   -3991.24240 -3990.76599 -3992.21209    -0.53912     0.58915    -0.79524
  Local    2611.62676  2167.79352  1948.35902   -20.71425   254.30531   131.03819
  n-local -2673.90586 -2673.90586 -2673.90586     0.00000     0.00000     0.00000
  augment  1408.99780  1408.99780  1408.99780     0.00000     0.00000     0.00000
  Kinetic 10504.45871 10504.08515 10499.21141    -5.64439    -7.80972     1.10620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.84842   -22.34583   -27.22098     0.58086     4.56611     5.46079
  in kB     -15.52020   -15.87354   -19.33665     0.41262     3.24357     3.87911
  external pressure =      -16.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.77 kB
  Total+kin.     4.186       0.618       0.504      -1.006       5.772       3.994


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74264816 eV

  energy  without entropy=    -1435.70295833  energy(sigma->0) =    -1435.72941822
 
 d Force = 0.2252138E-01[-0.109E+00, 0.154E+00]  d Energy = 0.2201259E-01 0.509E-03
 d Force = 0.1186480E+01[-0.653E+00, 0.303E+01]  d Ewald  = 0.1186523E+01-0.432E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1426


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.742648  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.343961 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5306: real time    0.6449
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4620.94       4586.62

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3796: real time   15.7227


--------------------------------------- Iteration    973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1041
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7902: real time    3.7906
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9182: real time    3.9847

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1359098E-01  (-0.3897965E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6699906 magnetization 

  free energy =  -0.143575622154E+04  energy without entropy=  -0.143573268995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0733
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6656: real time    3.6659
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8355

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6571183E-02  (-0.7215340E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6711982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.2389  2.2389  2.1392  1.5002  1.5002  1.3199  1.3199  1.3066  1.3066  0.8531
  0.8531  0.9236  0.8441  0.8441  0.5308  0.5308  0.6219  0.6219  0.4687  0.4687
  0.5224  0.5224  0.3632  0.3632  0.5160  0.4135  0.4135  0.2979  0.2979  0.3956
  0.3956  0.4280  0.3203  0.3481  0.3481

  free energy =  -0.143576279273E+04  energy without entropy=  -0.143573927134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3806: real time    3.3809
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0065: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5176: real time    3.5429

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2622401E-03  (-0.4022470E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6701769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2569  2.2569  2.1512  1.5360  1.5360  1.3034  1.3034  1.2553  1.2553  0.9458
  0.9458  0.9972  0.9310  0.7954  0.5288  0.5288  0.6218  0.6218  0.5158  0.5158
  0.5408  0.5408  0.5440  0.4300  0.4300  0.3679  0.3679  0.2898  0.2898  0.3897
  0.3897  0.4276  0.3130  0.3889  0.3463  0.3463

  free energy =  -0.143576305497E+04  energy without entropy=  -0.143573953227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    973(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1605: real time    2.1610
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2235: real time    2.2574

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4648791E-05  (-0.4623414E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6701769 magnetization 

  free energy =  -0.143576305962E+04  energy without entropy=  -0.143573959284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17351.33573-17083.56977-16985.54192    20.44875  -121.44715   -37.73103
  Hartree  2421.17588  2631.24152  2753.15173    -4.58062  -127.45885   -79.67597
  E(xc)   -3991.21695 -3990.73276 -3992.16009    -0.62074     0.48647    -0.85326
  Local    2635.44656  2156.51120  1938.87981    -8.98980   261.51760   122.16203
  n-local -2673.37848 -2673.37848 -2673.37848     0.00000     0.00000     0.00000
  augment  1408.95285  1408.95285  1408.95285     0.00000     0.00000     0.00000
  Kinetic 10503.80160 10504.55962 10498.12811    -5.51827    -8.24328     1.43061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.18575   -22.04731   -27.59946     0.73932     4.85479     5.33237
  in kB     -15.75983   -15.66148   -19.60550     0.52518     3.44864     3.78789
  external pressure =      -17.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.67 kB
  Total+kin.     3.717       0.978       0.315      -1.083       5.688       3.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76305962 eV

  energy  without entropy=    -1435.73959284  energy(sigma->0) =    -1435.75523736
 
 d Force = 0.2101944E-01[-0.110E+00, 0.152E+00]  d Energy = 0.2041145E-01 0.608E-03
 d Force = 0.1781154E+01[-0.559E-01, 0.362E+01]  d Ewald  = 0.1781294E+01-0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1327


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.763060  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.364372 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5411: real time    0.6069
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4620.23       4588.31

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4347: real time   15.7758


--------------------------------------- Iteration    974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0641
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6238: real time    3.6243
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0611: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7573: real time    3.7807

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1832610E-01  (-0.2788403E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6668655 magnetization 

  free energy =  -0.143578138107E+04  energy without entropy=  -0.143577437269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6231: real time    3.6235
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7564: real time    3.7883

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4500807E-02  (-0.5139902E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6673131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2556  2.2556  2.2491  1.5922  1.5922  1.3448  1.3448  1.2410  1.2410  1.0687
  1.0687  1.0130  1.0130  0.6925  0.6925  0.7939  0.5287  0.5287  0.6186  0.6186
  0.4676  0.4676  0.5638  0.3586  0.3586  0.4608  0.4608  0.2872  0.2872  0.3128
  0.3338  0.3338  0.3893  0.3893  0.4600  0.4118  0.4118  0.3820

  free energy =  -0.143578588187E+04  energy without entropy=  -0.143577873416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0702
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.2709: real time    3.2713
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4033: real time    3.4376

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.1768759E-03  (-0.2830373E-03)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6668617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.3186  2.3186  2.2389  1.5592  1.5592  1.4021  1.4021  1.2368  1.2368  1.0855
  1.0855  1.0140  1.0140  0.7648  0.7648  0.7947  0.5370  0.5370  0.6163  0.6163
  0.5414  0.5414  0.5617  0.4577  0.4577  0.3506  0.3506  0.4584  0.4584  0.2952
  0.2952  0.4005  0.4005  0.4430  0.4043  0.3114  0.3780  0.3371  0.3371

  free energy =  -0.143578605875E+04  energy without entropy=  -0.143577901812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    974(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.0640: real time    2.0644
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.1290: real time    2.1621

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1850689E-04  (-0.3036985E-04)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6668617 magnetization 

  free energy =  -0.143578607726E+04  energy without entropy=  -0.143577911278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17364.78406-17078.45394-16979.56836    12.98112  -126.42884   -33.42405
  Hartree  2410.40255  2637.54383  2755.20606   -10.21191  -130.69430   -76.88013
  E(xc)   -3991.16942 -3990.69322 -3992.08472    -0.69499     0.38276    -0.92874
  Local    2659.55161  2144.52373  1931.06470     4.16356   270.50311   114.65699
  n-local -2672.98469 -2672.98469 -2672.98469     0.00000     0.00000     0.00000
  augment  1408.94225  1408.94225  1408.94225     0.00000     0.00000     0.00000
  Kinetic 10503.15298 10504.99598 10497.09558    -5.33299    -8.59695     1.79879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.52027   -21.75753   -27.96066     0.90479     5.16578     5.22286
  in kB     -15.99745   -15.45564   -19.86208     0.64272     3.66956     3.71010
  external pressure =      -17.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.57 kB
  Total+kin.     3.256       1.351       0.114      -1.147       5.615       3.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.78607726 eV

  energy  without entropy=    -1435.77911278  energy(sigma->0) =    -1435.78375576
 
 d Force = 0.2348251E-01[-0.106E+00, 0.153E+00]  d Energy = 0.2301764E-01 0.465E-03
 d Force = 0.2359311E+01[ 0.523E+00, 0.420E+01]  d Ewald  = 0.2359489E+01-0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.786077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.387390 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5358: real time    0.5862
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4617.14       4589.16

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.0036: real time   15.2520


--------------------------------------- Iteration    975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0660
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6432: real time    3.6441
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7768: real time    3.8034

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2466075E-01  (-0.2743563E-02)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6636543 magnetization 

  free energy =  -0.143581071950E+04  energy without entropy=  -0.143581913749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.1130
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.5764: real time    3.5772
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0069: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7223: real time    3.7861

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5054631E-02  (-0.5684172E-02)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6620240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8220
  2.4319  2.2420  2.2420  1.5648  1.5648  1.5307  1.2761  1.2761  1.1112  1.1112
  1.1445  0.8371  0.7321  0.7321  0.6374  0.6374  0.5398  0.5398  0.5384  0.5384
  0.5661  0.4551  0.4551  0.3500  0.3500  0.2817  0.3410  0.3410  0.4961  0.4200
  0.4200  0.3350  0.3350  0.4281  0.3945  0.3945

  free energy =  -0.143581577413E+04  energy without entropy=  -0.143582394831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0676
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3201: real time    3.3204
       DOS:  cpu time    0.0021: real time    0.0041
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4596: real time    3.4852

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1976679E-03  (-0.3172559E-03)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6624844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.4142  2.2564  2.2050  1.5820  1.5820  1.5285  1.2993  1.2993  1.1323  1.1323
  1.0284  0.8366  0.8366  0.8400  0.6667  0.6667  0.5154  0.5154  0.5189  0.5189
  0.4501  0.4501  0.5708  0.3511  0.3511  0.5203  0.5203  0.2807  0.3310  0.3310
  0.4131  0.4131  0.3284  0.3316  0.4559  0.3921  0.3991

  free energy =  -0.143581597180E+04  energy without entropy=  -0.143582414766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    975(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0734
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0778: real time    2.0795
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.1403: real time    2.1801

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.6465685E-05  (-0.3156167E-04)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6624844 magnetization 

  free energy =  -0.143581597826E+04  energy without entropy=  -0.143582400846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17378.53319-17072.69143-16974.49389     4.74269  -132.22153   -30.07075
  Hartree  2399.33892  2644.14458  2756.37890   -16.50528  -134.69075   -74.76104
  E(xc)   -3991.10584 -3990.65415 -3991.99723    -0.75847     0.28215    -1.01641
  Local    2684.21817  2131.55701  1924.88944    18.72759   280.96458   108.81317
  n-local -2672.63675 -2672.63675 -2672.63675     0.00000     0.00000     0.00000
  augment  1408.94758  1408.94758  1408.94758     0.00000     0.00000     0.00000
  Kinetic 10502.51969 10505.34526 10496.13751    -5.09704    -8.88173     2.15032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.88290   -21.61938   -28.40592     1.10948     5.45274     5.11529
  in kB     -16.25506   -15.35750   -20.17838     0.78813     3.87340     3.63369
  external pressure =      -17.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.42 kB
  Total+kin.     2.785       1.635      -0.171      -1.170       5.526       3.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.81597826 eV

  energy  without entropy=    -1435.82400846  energy(sigma->0) =    -1435.81865499
 
 d Force = 0.3018266E-01[-0.978E-01, 0.158E+00]  d Energy = 0.2990101E-01 0.282E-03
 d Force = 0.2911767E+01[ 0.107E+01, 0.475E+01]  d Ewald  = 0.2911986E+01-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1350


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.815978  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.417291 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5381: real time    0.6667
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4615.88       4590.98

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.0635: real time   15.4509


--------------------------------------- Iteration    976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0683
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5774: real time    3.5778
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7085: real time    3.7374

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3543294E-01  (-0.2603187E-02)
 number of electron     895.9999308 magnetization 
 augmentation part      199.6603518 magnetization 

  free energy =  -0.143585140474E+04  energy without entropy=  -0.143587140368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0755
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6796: real time    3.6801
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8066: real time    3.8487

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4780051E-02  (-0.5416612E-02)
 number of electron     895.9999308 magnetization 
 augmentation part      199.6596808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.4012  2.2788  2.1893  1.6161  1.4835  1.4835  1.3443  1.3443  1.1250  1.1250
  1.1041  1.1041  1.0282  0.8407  0.7023  0.7023  0.5129  0.5129  0.6170  0.6170
  0.5738  0.5738  0.4505  0.4505  0.3461  0.3461  0.4519  0.4519  0.2635  0.4710
  0.4710  0.4569  0.3608  0.3608  0.3074  0.3157  0.3902  0.3902  0.3349

  free energy =  -0.143585618479E+04  energy without entropy=  -0.143587651592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0914
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.2443: real time    3.2446
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.3749: real time    3.4299

 eigenvalue-minimisations  :  1496
 total energy-change (2. order) :-0.1797842E-03  (-0.2843071E-03)
 number of electron     895.9999308 magnetization 
 augmentation part      199.6592818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8216
  2.4388  2.2709  2.0267  1.6928  1.6928  1.3022  1.3022  1.0909  1.0909  1.0453
  1.0453  0.8922  0.8922  0.6168  0.6168  0.6360  0.6360  0.5041  0.5041  0.4827
  0.4827  0.3555  0.3555  0.4717  0.4717  0.5213  0.3897  0.3897  0.3010  0.3184
  0.3494  0.3494  0.4412  0.3719  0.4083

  free energy =  -0.143585636457E+04  energy without entropy=  -0.143587679970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    976(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0680
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.0923: real time    2.0926
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1655: real time    2.1890

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1401448E-04  (-0.3200690E-04)
 number of electron     895.9999308 magnetization 
 augmentation part      199.6592818 magnetization 

  free energy =  -0.143585637859E+04  energy without entropy=  -0.143587691175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17392.59528-17066.26384-16970.29138    -4.30085  -138.75048   -27.76238
  Hartree  2388.39827  2651.19748  2757.05895   -23.28716  -139.39695   -73.30657
  E(xc)   -3991.02837 -3990.61364 -3991.90278    -0.81198     0.18506    -1.11412
  Local    2709.11291  2117.60072  1920.06673    34.50118   292.80028   104.72246
  n-local -2672.28199 -2672.28199 -2672.28199     0.00000     0.00000     0.00000
  augment  1408.95814  1408.95814  1408.95814     0.00000     0.00000     0.00000
  Kinetic 10501.83454 10505.52561 10495.24200    -4.80279    -9.09610     2.48119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.23326   -21.50900   -28.78181     1.29840     5.74182     5.02059
  in kB     -16.50393   -15.27909   -20.44539     0.92233     4.07875     3.56642
  external pressure =      -17.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.27 kB
  Total+kin.     2.337       1.912      -0.432      -1.188       5.446       3.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85637859 eV

  energy  without entropy=    -1435.87691175  energy(sigma->0) =    -1435.86322297
 
 d Force = 0.4098790E-01[-0.855E-01, 0.167E+00]  d Energy = 0.4040032E-01 0.588E-03
 d Force = 0.3431943E+01[ 0.159E+01, 0.527E+01]  d Ewald  = 0.3432140E+01-0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.856379  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.457691 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5304: real time    0.6270
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4615.73       4591.55

    ORTHCH:  cpu time    0.2599: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.0297: real time   15.3436


--------------------------------------- Iteration    977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0780
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6246: real time    3.6250
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7541: real time    3.7924

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.4880431E-01  (-0.3093098E-02)
 number of electron     895.9999260 magnetization 
 augmentation part      199.6551308 magnetization 

  free energy =  -0.143590516888E+04  energy without entropy=  -0.143593546188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0717
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6471: real time    3.6474
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8130

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5567934E-02  (-0.6158542E-02)
 number of electron     895.9999260 magnetization 
 augmentation part      199.6541122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  2.4580  2.3102  2.0229  1.6570  1.6570  1.3753  1.3753  1.1157  1.1157  1.1248
  1.1248  0.8299  0.8299  0.9062  0.9062  0.5138  0.5138  0.5053  0.5053  0.5013
  0.5013  0.5602  0.5602  0.5679  0.3680  0.3680  0.4552  0.4552  0.4631  0.3713
  0.3713  0.2973  0.3218  0.3532  0.3532  0.3548  0.4079

  free energy =  -0.143591073681E+04  energy without entropy=  -0.143594095270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0710
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3420: real time    3.3423
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4735: real time    3.5093

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2320506E-03  (-0.3176009E-03)
 number of electron     895.9999260 magnetization 
 augmentation part      199.6543775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.4639  2.3018  2.0754  1.7017  1.7017  1.4004  1.4004  1.1188  1.1188  1.1398
  1.1398  0.8833  0.8833  0.8761  0.8761  0.5133  0.5133  0.5786  0.5786  0.5964
  0.5964  0.5234  0.5234  0.4591  0.4591  0.3592  0.3592  0.4704  0.4704  0.4506
  0.3121  0.3904  0.3904  0.3464  0.3464  0.3473  0.3580  0.3972

  free energy =  -0.143591096886E+04  energy without entropy=  -0.143594111963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    977(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0707
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.0810: real time    2.0812
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1462: real time    2.1800

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2323830E-04  (-0.3080277E-04)
 number of electron     895.9999260 magnetization 
 augmentation part      199.6543775 magnetization 

  free energy =  -0.143591099210E+04  energy without entropy=  -0.143594111314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2048: real time    0.2048
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17406.96471-17059.16551-16966.93307   -14.16589  -145.95570   -26.58213
  Hartree  2377.10470  2658.54520  2756.92277   -30.61110  -144.78676   -72.50808
  E(xc)   -3990.94099 -3990.57765 -3991.79900    -0.85692     0.09729    -1.21628
  Local    2734.59186  2102.66061  1916.78448    51.58300   305.91532   102.46965
  n-local -2671.96034 -2671.96034 -2671.96034     0.00000     0.00000     0.00000
  augment  1408.95224  1408.95224  1408.95224     0.00000     0.00000     0.00000
  Kinetic 10501.12579 10505.55842 10494.42469    -4.45096    -9.27862     2.75867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.72294   -21.61850   -29.23971     1.49813     5.99154     4.92183
  in kB     -16.85178   -15.35688   -20.77067     1.06421     4.25614     3.49626
  external pressure =      -17.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.03 kB
  Total+kin.     1.807       2.044      -0.775      -1.182       5.353       3.427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.91099210 eV

  energy  without entropy=    -1435.94111314  energy(sigma->0) =    -1435.92103245
 
 d Force = 0.5526354E-01[-0.702E-01, 0.181E+00]  d Energy = 0.5461352E-01 0.650E-03
 d Force = 0.3912834E+01[ 0.207E+01, 0.576E+01]  d Ewald  = 0.3912994E+01-0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.910992  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.512305 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5375: real time    0.5977
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4621.08       4595.62

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.1231: real time   15.4050


--------------------------------------- Iteration    978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0742
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6457: real time    3.6469
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8110

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6645720E-01  (-0.2728680E-02)
 number of electron     895.9999375 magnetization 
 augmentation part      199.6501689 magnetization 

  free energy =  -0.143597742606E+04  energy without entropy=  -0.143601452336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0684
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.6508: real time    3.6511
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7888: real time    3.8135

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5143780E-02  (-0.5753057E-02)
 number of electron     895.9999375 magnetization 
 augmentation part      199.6501447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  2.3627  2.1685  1.9795  1.6631  1.6631  1.3662  1.1673  1.1673  1.1817  0.9773
  0.9773  0.8387  0.8387  0.7107  0.7107  0.5853  0.5853  0.4887  0.4887  0.5269
  0.5269  0.3716  0.3716  0.5175  0.5175  0.4751  0.4751  0.3131  0.3551  0.3551
  0.4048  0.4048  0.3690  0.3690  0.4193

  free energy =  -0.143598256984E+04  energy without entropy=  -0.143601952356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.1254
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3339: real time    3.3342
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4851: real time    3.5529

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1984331E-03  (-0.3148322E-03)
 number of electron     895.9999375 magnetization 
 augmentation part      199.6500713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.3604  2.1659  2.0391  1.6799  1.6799  1.3483  1.2416  1.2416  1.1855  0.9942
  0.9942  0.8470  0.8470  0.7037  0.7037  0.6270  0.6270  0.5085  0.5085  0.5401
  0.5401  0.4069  0.4069  0.5045  0.5045  0.4174  0.4174  0.2911  0.4335  0.4335
  0.3491  0.3491  0.3381  0.3813  0.3813  0.4271

  free energy =  -0.143598276828E+04  energy without entropy=  -0.143602001781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    978(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0910
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0673: real time    2.0675
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1435: real time    2.1860

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1264230E-04  (-0.3040932E-04)
 number of electron     895.9999375 magnetization 
 augmentation part      199.6500713 magnetization 

  free energy =  -0.143598278092E+04  energy without entropy=  -0.143601995728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17421.61597-17051.40439-16964.39464   -24.84911  -153.79166   -26.60025
  Hartree  2366.04629  2666.12577  2756.25872   -38.58655  -150.59163   -72.43209
  E(xc)   -3990.83088 -3990.53930 -3991.67938    -0.89261     0.01898    -1.31996
  Local    2760.09689  2086.89292  1914.77609    70.04019   319.96257   102.20137
  n-local -2671.62514 -2671.62514 -2671.62514     0.00000     0.00000     0.00000
  augment  1408.95711  1408.95711  1408.95711     0.00000     0.00000     0.00000
  Kinetic 10500.36753 10505.43040 10493.69238    -4.04700    -9.41891     2.96017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.23565   -21.79411   -29.64633     1.66492     6.17935     4.80924
  in kB     -17.21599   -15.48163   -21.05952     1.18269     4.38955     3.41628
  external pressure =      -17.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.77 kB
  Total+kin.     1.280       2.135      -1.105      -1.179       5.235       3.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.98278092 eV

  energy  without entropy=    -1436.01995728  energy(sigma->0) =    -1435.99517304
 
 d Force = 0.7241076E-01[-0.518E-01, 0.197E+00]  d Energy = 0.7178882E-01 0.622E-03
 d Force = 0.4351350E+01[ 0.250E+01, 0.620E+01]  d Ewald  = 0.4351467E+01-0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1337


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.982781  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.584093 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5499: real time    0.7181
    FEWALD:  cpu time    0.0087: real time    0.0097

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4622.48       4595.91

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.1683: real time   15.6315


--------------------------------------- Iteration    979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0682
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6868: real time    3.6871
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8164: real time    3.8450

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8588292E-01  (-0.2817013E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6475992 magnetization 

  free energy =  -0.143606865119E+04  energy without entropy=  -0.143611079271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0748
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6262: real time    3.6265
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7554: real time    3.7955

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5234322E-02  (-0.5875856E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6458393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8135
  2.3350  2.1791  2.1791  1.6746  1.6746  1.4189  1.2956  1.2956  1.0654  0.9951
  0.9951  0.8435  0.8435  0.7407  0.7407  0.7059  0.7059  0.5205  0.5205  0.6338
  0.6338  0.5139  0.5139  0.3819  0.3819  0.4267  0.4267  0.4673  0.4673  0.2848
  0.4512  0.3657  0.3657  0.3476  0.3476  0.3919  0.3919  0.3920

  free energy =  -0.143607388552E+04  energy without entropy=  -0.143611586417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0627: real time    0.1158
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3213: real time    3.3216
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4786: real time    3.5324

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1935860E-03  (-0.3166136E-03)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6459264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.3359  2.2109  2.2109  1.7237  1.7237  1.4455  1.2931  1.2931  1.0216  1.0216
  0.9908  0.9561  0.9561  0.8291  0.8291  0.6412  0.6412  0.5267  0.5267  0.6077
  0.6077  0.5115  0.5115  0.4283  0.4283  0.3777  0.3777  0.2763  0.4612  0.4612
  0.4507  0.4507  0.3701  0.3701  0.3369  0.4065  0.4065  0.3655  0.3801

  free energy =  -0.143607407910E+04  energy without entropy=  -0.143611614898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    979(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1039
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    2.0904: real time    2.0937
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1537: real time    2.2255

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1487293E-04  (-0.3184047E-04)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6459264 magnetization 

  free energy =  -0.143607409397E+04  energy without entropy=  -0.143611614555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17436.49968-17043.00333-16962.65657   -36.32568  -162.22552   -27.86980
  Hartree  2354.84691  2673.94393  2754.78595   -47.00437  -157.07195   -73.18058
  E(xc)   -3990.70241 -3990.49904 -3991.54633    -0.92018    -0.04135    -1.41971
  Local    2785.91286  2070.29478  1914.29545    89.65852   335.23768   104.10076
  n-local -2671.28671 -2671.28671 -2671.28671     0.00000     0.00000     0.00000
  augment  1408.97136  1408.97136  1408.97136     0.00000     0.00000     0.00000
  Kinetic 10499.57462 10505.12385 10493.00177    -3.59646    -9.55615     3.08620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.81452   -22.08664   -30.06656     1.81183     6.34270     4.71687
  in kB     -17.62720   -15.68943   -21.35803     1.28705     4.50559     3.35067
  external pressure =      -18.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.47 kB
  Total+kin.     0.727       2.145      -1.467      -1.169       5.123       3.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07409397 eV

  energy  without entropy=    -1436.11614555  energy(sigma->0) =    -1436.08811117
 
 d Force = 0.9181256E-01[-0.316E-01, 0.215E+00]  d Energy = 0.9131306E-01 0.500E-03
 d Force = 0.4744279E+01[ 0.289E+01, 0.659E+01]  d Ewald  = 0.4744335E+01-0.563E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1220


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.074094  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.675407 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5312: real time    0.6451
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4623.61       4595.62

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.1542: real time   15.5582


--------------------------------------- Iteration    980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0647
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6030: real time    3.6034
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7373: real time    3.7591

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1065045E+00  (-0.3144615E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6428890 magnetization 

  free energy =  -0.143618058358E+04  energy without entropy=  -0.143622560936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0717
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6168: real time    3.6172
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7598: real time    3.7853

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5420309E-02  (-0.6051459E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6415453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.2781  2.2781  2.0879  1.7241  1.7241  1.2002  1.2002  1.2579  1.1911  0.8869
  0.8869  0.8373  0.8373  0.6447  0.6447  0.6118  0.6118  0.5140  0.5140  0.4282
  0.4282  0.4948  0.4948  0.4180  0.4180  0.2605  0.3196  0.3196  0.4442  0.4442
  0.4735  0.4669  0.3304  0.3850  0.3850  0.3856

  free energy =  -0.143618600389E+04  energy without entropy=  -0.143623118420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0695
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3163: real time    3.3167
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0625
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4508: real time    3.4845

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2074631E-03  (-0.3108936E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6424870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2843  2.2843  2.0948  1.6898  1.6898  1.2111  1.2111  1.2860  1.2860  0.8818
  0.8818  0.7107  0.7107  0.8226  0.8226  0.6120  0.6120  0.4389  0.4389  0.4929
  0.4929  0.5004  0.5004  0.3679  0.3679  0.5292  0.4918  0.4918  0.2617  0.4321
  0.4321  0.3367  0.3367  0.3191  0.4067  0.4067  0.3893

  free energy =  -0.143618621135E+04  energy without entropy=  -0.143623146561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    980(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0691
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0572: real time    2.0575
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.1209: real time    2.1544

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1829661E-04  (-0.2718867E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6424870 magnetization 

  free energy =  -0.143618622965E+04  energy without entropy=  -0.143623151100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1952: real time    0.1953
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17451.54008-17034.00357-16961.70738   -48.54693  -171.23713   -30.42487
  Hartree  2343.89058  2682.03828  2752.65479   -55.66517  -163.86088   -74.58816
  E(xc)   -3990.55051 -3990.45621 -3991.39610    -0.94234    -0.08438    -1.51148
  Local    2811.59338  2052.86915  1915.20937   110.15285   351.30486   108.01237
  n-local -2670.94758 -2670.94758 -2670.94758     0.00000     0.00000     0.00000
  augment  1408.99512  1408.99512  1408.99512     0.00000     0.00000     0.00000
  Kinetic 10498.75823 10504.66322 10492.34922    -3.10093    -9.68879     3.13412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.43233   -22.47306   -30.47403     1.89749     6.43367     4.62198
  in kB     -18.06607   -15.96392   -21.64748     1.34790     4.57021     3.28326
  external pressure =      -18.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.14 kB
  Total+kin.     0.171       2.086      -1.841      -1.181       4.986       3.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.18622965 eV

  energy  without entropy=    -1436.23151100  energy(sigma->0) =    -1436.20132343
 
 d Force = 0.1125553E+00[-0.101E-01, 0.235E+00]  d Energy = 0.1121357E+00 0.420E-03
 d Force = 0.5091646E+01[ 0.324E+01, 0.694E+01]  d Ewald  = 0.5091630E+01 0.154E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.186230  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.787542 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5282: real time    0.5737
    FEWALD:  cpu time    0.0079: real time    0.0132

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4620.38       4594.92

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.0075: real time   15.2749


--------------------------------------- Iteration    981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0656
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6577: real time    3.6582
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7913: real time    3.8165

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1270526E+00  (-0.3860511E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.6397209 magnetization 

  free energy =  -0.143631326392E+04  energy without entropy=  -0.143636069420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0685
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6422: real time    3.6425
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7829: real time    3.8061

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6326187E-02  (-0.6915604E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6366908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2908  2.2908  2.1160  1.6613  1.6613  1.3872  1.3872  1.2044  1.2044  0.9318
  0.9318  0.8186  0.8186  0.8327  0.8327  0.5917  0.5917  0.5030  0.5030  0.5546
  0.5546  0.4692  0.4692  0.5466  0.5466  0.3722  0.3722  0.5264  0.2601  0.4406
  0.4406  0.3548  0.3548  0.3208  0.3208  0.4414  0.4414  0.4226  0.3687

  free energy =  -0.143631959011E+04  energy without entropy=  -0.143636702446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0673
    SETDIJ:  cpu time    0.0238: real time    0.0241
     EDDAV:  cpu time    3.3088: real time    3.3092
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4405: real time    3.4718

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2346271E-03  (-0.3516962E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6376359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.2616  2.2616  2.0204  1.6029  1.4291  1.2860  1.2860  1.1120  1.1120  0.8495
  0.8495  0.7832  0.7832  0.5559  0.5559  0.5942  0.5942  0.5896  0.5896  0.5447
  0.5447  0.4391  0.4391  0.3531  0.3531  0.4444  0.4444  0.4881  0.2869  0.2941
  0.4091  0.4091  0.4177  0.3498  0.3498

  free energy =  -0.143631982474E+04  energy without entropy=  -0.143636712500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    981(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0943: real time    0.1436
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1025: real time    2.1027
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2239: real time    2.2741

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2381475E-04  (-0.3487079E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6376359 magnetization 

  free energy =  -0.143631984855E+04  energy without entropy=  -0.143636720546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17466.63375-17024.46300-16961.54709   -61.43987  -180.81488   -34.27459
  Hartree  2333.01494  2690.30341  2749.93959   -64.91997  -171.05019   -76.86888
  E(xc)   -3990.37781 -3990.41353 -3991.22628    -0.96061    -0.10986    -1.59292
  Local    2837.16227  2034.78763  1917.43221   131.84013   368.23101   114.17048
  n-local -2670.61665 -2670.61665 -2670.61665     0.00000     0.00000     0.00000
  augment  1409.02634  1409.02634  1409.02634     0.00000     0.00000     0.00000
  Kinetic 10497.95315 10504.04809 10491.71951    -2.57592    -9.81022     3.11430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.10299   -22.95919   -30.90386     1.94375     6.44586     4.54840
  in kB     -18.54248   -16.30925   -21.95281     1.38076     4.57887     3.23099
  external pressure =      -18.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.23 kB
  Total+kin.    -0.398       1.952      -2.250      -1.200       4.823       2.923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.31984855 eV

  energy  without entropy=    -1436.36720546  energy(sigma->0) =    -1436.33563419
 
 d Force = 0.1340211E+00[ 0.120E-01, 0.256E+00]  d Energy = 0.1336189E+00 0.402E-03
 d Force = 0.5392706E+01[ 0.354E+01, 0.725E+01]  d Ewald  = 0.5392650E+01 0.553E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1220


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.319849  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.921161 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5398: real time    0.6207
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4621.08       4597.45

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.1969: real time   15.5330


--------------------------------------- Iteration    982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0783
    SETDIJ:  cpu time    0.0246: real time    0.0255
     EDDAV:  cpu time    3.6355: real time    3.6359
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7710: real time    3.8071

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1473485E+00  (-0.4382776E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6353366 magnetization 

  free energy =  -0.143646717328E+04  energy without entropy=  -0.143651582489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0700
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5905: real time    3.5909
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7224: real time    3.7561

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6904445E-02  (-0.7549161E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6338929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2454  2.2454  2.0321  1.7126  1.5443  1.2711  1.2711  1.0298  1.0298  0.9068
  0.9068  0.8785  0.8785  0.6858  0.6858  0.6210  0.6210  0.5788  0.5788  0.5384
  0.5384  0.4331  0.4331  0.5682  0.2597  0.3643  0.3643  0.2879  0.4323  0.4323
  0.4447  0.4447  0.3299  0.3940  0.3940  0.3750  0.3750

  free energy =  -0.143647407772E+04  energy without entropy=  -0.143652272546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0753
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3935: real time    3.3939
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5246: real time    3.5652

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3037297E-03  (-0.3916817E-03)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6334514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.2623  2.2623  2.0504  1.7576  1.4511  1.2686  1.2686  1.0997  1.0997  0.9652
  0.9652  0.8833  0.8833  0.7248  0.7248  0.4751  0.4751  0.6257  0.6257  0.5701
  0.5701  0.4825  0.4825  0.3874  0.3874  0.5499  0.4901  0.4551  0.4551  0.2769
  0.3731  0.3731  0.2988  0.3226  0.3226  0.4228  0.3904  0.3904

  free energy =  -0.143647438145E+04  energy without entropy=  -0.143652301203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    982(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.1507: real time    2.1511
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2148: real time    2.2482

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2988140E-04  (-0.3652287E-04)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6334514 magnetization 

  free energy =  -0.143647441133E+04  energy without entropy=  -0.143652297905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1956: real time    0.1957
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17481.65126-17014.45475-16962.18556   -74.90832  -190.95509   -39.40349
  Hartree  2322.47437  2698.67262  2746.59032   -74.34081  -178.61323   -79.79728
  E(xc)   -3990.19130 -3990.37664 -3991.04621    -0.97669    -0.11782    -1.65685
  Local    2862.21798  2016.18639  1921.05681   154.17840   385.97955   122.29945
  n-local -2670.29828 -2670.29828 -2670.29828     0.00000     0.00000     0.00000
  augment  1409.04809  1409.04809  1409.04809     0.00000     0.00000     0.00000
  Kinetic 10497.16888 10503.25706 10491.10279    -2.02785    -9.91599     3.02845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.86299   -23.59699   -31.36352     1.92473     6.37741     4.47028
  in kB     -19.08235   -16.76231   -22.27933     1.36725     4.53025     3.17550
  external pressure =      -19.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.67 kB
  Total+kin.    -1.003       1.701      -2.698      -1.246       4.632       2.815


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47441133 eV

  energy  without entropy=    -1436.52297905  energy(sigma->0) =    -1436.49060057
 
 d Force = 0.1550622E+00[ 0.331E-01, 0.277E+00]  d Energy = 0.1545628E+00 0.499E-03
 d Force = 0.5647611E+01[ 0.379E+01, 0.751E+01]  d Ewald  = 0.5647529E+01 0.820E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.474411  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.075724 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5234: real time    0.6593
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4623.19       4597.03

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.1848: real time   15.5288


--------------------------------------- Iteration    983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0673
    SETDIJ:  cpu time    0.0258: real time    0.0289
     EDDAV:  cpu time    3.7546: real time    3.7976
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    3.8856: real time    3.9824

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1667342E+00  (-0.4467780E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.6299528 magnetization 

  free energy =  -0.143664111566E+04  energy without entropy=  -0.143669045704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.1084
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6259: real time    3.6592
       DOS:  cpu time    0.0020: real time    0.0153
    CHARGE:  cpu time    0.0592: real time    0.0618
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7648: real time    3.8569

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6830285E-02  (-0.7441615E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.6288344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1823  2.0869  2.0515  1.8301  1.6282  1.1957  1.1957  1.1264  0.9799  0.9799
  0.7566  0.7566  0.6319  0.6319  0.7318  0.5726  0.5726  0.6331  0.6331  0.4027
  0.4027  0.2770  0.3258  0.3258  0.4191  0.4191  0.4353  0.4353  0.3459  0.3459
  0.4950  0.4400  0.4400  0.4474  0.4025

  free energy =  -0.143664794594E+04  energy without entropy=  -0.143669732404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.1204
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.4335: real time    3.4406
       DOS:  cpu time    0.0021: real time    0.0051
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5621: real time    3.6569

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3181498E-03  (-0.3963016E-03)
 number of electron     896.0000108 magnetization 
 augmentation part      199.6286936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1963  2.1400  1.9180  1.9180  1.6485  1.2279  1.2279  1.1318  0.9838  0.9838
  0.8095  0.8095  0.6580  0.6580  0.7491  0.6471  0.6471  0.5452  0.5452  0.4274
  0.4274  0.4961  0.4961  0.2699  0.3263  0.3263  0.4082  0.4082  0.5100  0.3466
  0.3466  0.4050  0.4050  0.4584  0.4037  0.4037

  free energy =  -0.143664826409E+04  energy without entropy=  -0.143669783130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    983(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1288: real time    0.1569
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1485: real time    2.1598
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3036: real time    2.3435

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2406215E-04  (-0.3938776E-04)
 number of electron     896.0000108 magnetization 
 augmentation part      199.6286936 magnetization 

  free energy =  -0.143664828815E+04  energy without entropy=  -0.143669778853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17496.43751-17004.06631-16963.64272   -88.83155  -201.65801   -45.76837
  Hartree  2312.49336  2707.05179  2742.67563   -83.96472  -186.49350   -83.43545
  E(xc)   -3989.98780 -3990.33963 -3990.84915    -0.99149    -0.11119    -1.70439
  Local    2886.41513  1997.28883  1926.07765   177.09968   404.48587   132.40021
  n-local -2670.02785 -2670.02785 -2670.02785     0.00000     0.00000     0.00000
  augment  1409.07322  1409.07322  1409.07322     0.00000     0.00000     0.00000
  Kinetic 10496.46811 10502.32630 10490.51437    -1.47136   -10.00096     2.90255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.63481   -24.32514   -31.81032     1.84055     6.22222     4.39454
  in kB     -19.63062   -17.27956   -22.59672     1.30745     4.42000     3.12170
  external pressure =      -19.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.12 kB
  Total+kin.    -1.588       1.373      -3.153      -1.318       4.410       2.719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.64828815 eV

  energy  without entropy=    -1436.69778853  energy(sigma->0) =    -1436.66478828
 
 d Force = 0.1741396E+00[ 0.519E-01, 0.296E+00]  d Energy = 0.1738768E+00 0.263E-03
 d Force = 0.5854755E+01[ 0.399E+01, 0.772E+01]  d Ewald  = 0.5854670E+01 0.846E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.648288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.249601 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5380: real time    0.6260
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4622.62       4595.20

    ORTHCH:  cpu time    0.2561: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4829: real time   15.9662


--------------------------------------- Iteration    984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1346
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7651: real time    3.7655
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9910

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1828484E+00  (-0.4312840E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6268780 magnetization 

  free energy =  -0.143683111249E+04  energy without entropy=  -0.143688142901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0947
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6551: real time    3.6554
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7847: real time    3.8458

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6706656E-02  (-0.7358297E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6250080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1651  2.0476  2.0476  1.9167  1.6338  1.2487  1.2487  1.1167  0.9990  0.9990
  0.8087  0.8087  0.6988  0.6988  0.7930  0.7477  0.7477  0.5258  0.5258  0.6046
  0.6046  0.4161  0.4161  0.4089  0.4089  0.2751  0.3229  0.3229  0.5411  0.3446
  0.3446  0.4172  0.4172  0.4363  0.4363  0.4649  0.3907  0.4114

  free energy =  -0.143683781914E+04  energy without entropy=  -0.143688795665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.1040
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.3544: real time    3.3547
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4838: real time    3.5513

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2939660E-03  (-0.3848982E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6252067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1517  2.0832  2.0832  1.8054  1.8054  1.2124  1.2124  1.0665  1.0665  0.9484
  0.9484  0.8873  0.8873  0.7302  0.7302  0.6525  0.6525  0.6108  0.6108  0.3963
  0.3963  0.5877  0.5877  0.4642  0.4642  0.5464  0.2756  0.3332  0.3332  0.3992
  0.3992  0.4488  0.4488  0.3842  0.3842  0.3499  0.3499  0.4035  0.4676

  free energy =  -0.143683811311E+04  energy without entropy=  -0.143688836197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    984(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0662: real time    0.1118
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1773: real time    2.1776
       DOS:  cpu time    0.0020: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time    2.2716: real time    2.3462

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2705569E-04  (-0.4121471E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6252067 magnetization 

  free energy =  -0.143683814016E+04  energy without entropy=  -0.143688838213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17510.81255-16993.39841-16965.94646  -103.06768  -212.92608   -53.29722
  Hartree  2302.88523  2715.43254  2737.97836   -93.63919  -194.63237   -87.71922
  E(xc)   -3989.77059 -3990.30184 -3990.64425    -1.00151    -0.08914    -1.73128
  Local    2909.70708  1978.17559  1932.69577   200.34636   423.70775   144.31314
  n-local -2669.78180 -2669.78180 -2669.78180     0.00000     0.00000     0.00000
  augment  1409.10425  1409.10425  1409.10425     0.00000     0.00000     0.00000
  Kinetic 10495.83833 10501.22762 10489.97902    -0.92290   -10.07498     2.75132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.46151   -25.17352   -32.24659     1.71508     5.98517     4.31674
  in kB     -20.21787   -17.88222   -22.90663     1.21832     4.25162     3.06643
  external pressure =      -20.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -1.62 kB
  Total+kin.    -2.185       0.944      -3.615      -1.402       4.160       2.635


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83814016 eV

  energy  without entropy=    -1436.88838213  energy(sigma->0) =    -1436.85488749
 
 d Force = 0.1900693E+00[ 0.672E-01, 0.313E+00]  d Energy = 0.1898520E+00 0.217E-03
 d Force = 0.6011385E+01[ 0.414E+01, 0.788E+01]  d Ewald  = 0.6011298E+01 0.868E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.838140  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.439453 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5289: real time    0.6748
    FEWALD:  cpu time    0.0089: real time    0.0094

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4617.56       4594.50

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3901: real time   16.0234


--------------------------------------- Iteration    985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.1277
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7691: real time    3.7694
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9003: real time    3.9872

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1947783E+00  (-0.4385301E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.6237385 magnetization 

  free energy =  -0.143703289136E+04  energy without entropy=  -0.143708387891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1074
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6700: real time    3.6702
       DOS:  cpu time    0.0020: real time    0.0080
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7992: real time    3.8787

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6521233E-02  (-0.7163226E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.6212118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.0899  2.0899  1.7777  1.7777  1.7306  1.1822  1.1822  0.9546  0.9546  0.9707
  0.9331  0.9331  0.8324  0.8324  0.6459  0.6459  0.5706  0.5706  0.6454  0.5256
  0.5256  0.2464  0.3596  0.3596  0.2916  0.4303  0.4303  0.5332  0.5332  0.4124
  0.4124  0.3574  0.3574  0.4208  0.4208  0.4166

  free energy =  -0.143703941259E+04  energy without entropy=  -0.143709041289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0865
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3605: real time    3.3608
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4987: real time    3.5418

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3146284E-03  (-0.3897865E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.6218020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.0889  2.0889  1.8435  1.8435  1.7433  1.1320  1.1320  0.9768  0.9768  1.0189
  1.0189  0.9105  0.9105  0.7752  0.7752  0.6461  0.6461  0.5508  0.5508  0.5806
  0.5806  0.4423  0.4423  0.3582  0.3582  0.2498  0.5331  0.4213  0.4213  0.3225
  0.3901  0.3901  0.3464  0.4328  0.4328  0.4475  0.4154

  free energy =  -0.143703972722E+04  energy without entropy=  -0.143709072260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    985(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0793
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1464: real time    2.1466
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2243: real time    2.2532

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2722985E-04  (-0.4280581E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.6218020 magnetization 

  free energy =  -0.143703975445E+04  energy without entropy=  -0.143709070198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17524.57818-16982.56399-16969.13037  -117.45456  -224.75876   -61.89199
  Hartree  2294.17519  2723.70184  2732.75495  -103.33462  -202.95881   -92.39835
  E(xc)   -3989.53944 -3990.25736 -3990.42946    -1.00956    -0.05453    -1.73753
  Local    2931.44706  1959.11809  1940.72517   223.74374   443.54539   157.66451
  n-local -2669.61694 -2669.61694 -2669.61694     0.00000     0.00000     0.00000
  augment  1409.14808  1409.14808  1409.14808     0.00000     0.00000     0.00000
  Kinetic 10495.30689 10499.99280 10489.51990    -0.38958   -10.12750     2.59536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.28880   -26.10895   -32.66013     1.55542     5.64579     4.23201
  in kB     -20.80554   -18.54671   -23.20039     1.10491     4.01053     3.00624
  external pressure =      -20.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.13 kB
  Total+kin.    -2.754       0.437      -4.075      -1.494       3.867       2.563


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.03975445 eV

  energy  without entropy=    -1437.09070198  energy(sigma->0) =    -1437.05673696
 
 d Force = 0.2016848E+00[ 0.777E-01, 0.326E+00]  d Energy = 0.2016143E+00 0.705E-04
 d Force = 0.6115014E+01[ 0.424E+01, 0.799E+01]  d Ewald  = 0.6114992E+01 0.220E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1496


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.039754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.641067 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5471: real time    0.6826
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4620.52       4593.94

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4191: real time   15.9385


--------------------------------------- Iteration    986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7899: real time    3.7902
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9195: real time    3.9482

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2005940E+00  (-0.4642624E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6209214 magnetization 

  free energy =  -0.143724032118E+04  energy without entropy=  -0.143729095281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0729
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6361: real time    3.6364
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0617
    MIXING:  cpu time    0.0081: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    3.8736

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6865924E-02  (-0.7501155E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6173060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.1054  2.1054  1.9829  1.9829  1.7271  1.1849  1.1849  1.0157  1.0157  1.0054
  1.0054  0.9750  0.8925  0.8925  0.8273  0.8273  0.6786  0.6786  0.5423  0.5423
  0.2411  0.4591  0.4591  0.3726  0.3726  0.5685  0.5685  0.4237  0.4237  0.4469
  0.4469  0.4033  0.4033  0.3350  0.3350  0.3970  0.3970  0.4234  0.4234

  free energy =  -0.143724718710E+04  energy without entropy=  -0.143729780976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.1222
    SETDIJ:  cpu time    0.0255: real time    0.0404
     EDDAV:  cpu time    3.4089: real time    3.4419
       DOS:  cpu time    0.0021: real time    0.0265
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.6598

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3284157E-03  (-0.4240443E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6177156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.0941  2.0941  1.9590  1.9590  1.2019  1.2019  1.1930  1.0505  0.9207  0.9207
  0.9588  0.9588  0.6283  0.6283  0.6667  0.6667  0.7577  0.7137  0.4918  0.4918
  0.5877  0.5877  0.2215  0.3709  0.3709  0.4624  0.4624  0.3901  0.3901  0.3247
  0.3432  0.4021  0.4021  0.4318  0.3911

  free energy =  -0.143724751551E+04  energy without entropy=  -0.143729832428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    986(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1489
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1631: real time    2.1634
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2270: real time    2.3348

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3153361E-04  (-0.4757798E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6177156 magnetization 

  free energy =  -0.143724754705E+04  energy without entropy=  -0.143729846569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.1942: real time    0.1942
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17537.51973-16971.68585-16973.22867  -131.81502  -237.14860   -71.42779
  Hartree  2285.99636  2731.83274  2726.88837  -112.93468  -211.54741   -97.67226
  E(xc)   -3989.30326 -3990.21675 -3990.21758    -1.01428    -0.00642    -1.72156
  Local    2951.72419  1940.17664  1950.24569   247.02468   464.13101   172.51792
  n-local -2669.48865 -2669.48865 -2669.48865     0.00000     0.00000     0.00000
  augment  1409.17332  1409.17332  1409.17332     0.00000     0.00000     0.00000
  Kinetic 10494.83517 10498.66366 10489.14359     0.12374   -10.17812     2.45416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.21406   -27.17635   -33.11541     1.38444     5.25047     4.15046
  in kB     -21.46281   -19.30495   -23.52380     0.98345     3.72971     2.94832
  external pressure =      -21.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.71 kB
  Total+kin.    -3.365      -0.184      -4.576      -1.578       3.562       2.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.24754705 eV

  energy  without entropy=    -1437.29846569  energy(sigma->0) =    -1437.26451993
 
 d Force = 0.2078737E+00[ 0.826E-01, 0.333E+00]  d Energy = 0.2077926E+00 0.811E-04
 d Force = 0.6161971E+01[ 0.428E+01, 0.804E+01]  d Ewald  = 0.6162008E+01-0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.247547  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.848860 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5384: real time    0.6992
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4622.20       4590.42

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4119: real time   16.0566


--------------------------------------- Iteration    987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.1320
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8091: real time    3.8095
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9391: real time    4.0422

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1999603E+00  (-0.4758108E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6155205 magnetization 

  free energy =  -0.143744747581E+04  energy without entropy=  -0.143749661521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1341
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6506: real time    3.6509
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8684

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7301281E-02  (-0.7943653E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6152152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.1118  2.1118  1.9608  1.9608  1.3011  1.3011  1.1027  1.1027  1.0598  0.9142
  0.9142  0.8719  0.8719  0.7838  0.7838  0.6184  0.6184  0.5816  0.5816  0.6405
  0.6405  0.2193  0.4880  0.4880  0.3615  0.3615  0.4873  0.4873  0.3828  0.3828
  0.4408  0.4408  0.3342  0.3342  0.3679  0.3679  0.4132

  free energy =  -0.143745477709E+04  energy without entropy=  -0.143750381733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0714
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3891: real time    3.3894
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5193: real time    3.5558

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3214256E-03  (-0.4493491E-03)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6144826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.0810  2.0810  2.0162  2.0162  1.2968  1.2968  1.2196  1.2196  1.0519  0.9502
  0.9502  0.8447  0.8447  0.6425  0.6425  0.7706  0.7706  0.6338  0.6338  0.5649
  0.5649  0.2066  0.4701  0.4701  0.3806  0.3806  0.3542  0.3542  0.5137  0.5137
  0.3301  0.3301  0.3656  0.3656  0.4355  0.4355  0.4307  0.4307

  free energy =  -0.143745509851E+04  energy without entropy=  -0.143750416727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    987(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0678
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1784: real time    2.1786
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2421: real time    2.3101

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3249389E-04  (-0.4860381E-04)
 number of electron     895.9999794 magnetization 
 augmentation part      199.6144826 magnetization 

  free energy =  -0.143745513101E+04  energy without entropy=  -0.143750411545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5582: real time    0.5804
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17549.41747-16960.89208-16978.27321  -145.96010  -250.07974   -81.75667
  Hartree  2278.63863  2739.94946  2720.12541  -122.18845  -220.36585  -103.30314
  E(xc)   -3989.06458 -3990.16992 -3990.00852    -1.01577     0.04862    -1.68654
  Local    2970.06996  1921.38874  1961.57655   269.75556   485.39377   188.44498
  n-local -2669.39873 -2669.39873 -2669.39873     0.00000     0.00000     0.00000
  augment  1409.20484  1409.20484  1409.20484     0.00000     0.00000     0.00000
  Kinetic 10494.41717 10497.27022 10488.89051     0.61257   -10.22687     2.35553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.18166   -28.27895   -33.51462     1.20380     4.76993     4.05416
  in kB     -22.15015   -20.08819   -23.80738     0.85513     3.38836     2.87991
  external pressure =      -22.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.29 kB
  Total+kin.    -3.979      -0.851      -5.048      -1.656       3.222       2.473


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45513101 eV

  energy  without entropy=    -1437.50411545  energy(sigma->0) =    -1437.47145916
 
 d Force = 0.2077909E+00[ 0.809E-01, 0.335E+00]  d Energy = 0.2075840E+00 0.207E-03
 d Force = 0.6148413E+01[ 0.426E+01, 0.803E+01]  d Ewald  = 0.6148555E+01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.455131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.056444 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5274: real time    0.5793
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4626.70       4590.28

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4349: real time   16.0441


--------------------------------------- Iteration    988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0873
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7767: real time    3.7772
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9057: real time    3.9548

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1925065E+00  (-0.5106469E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6143276 magnetization 

  free energy =  -0.143764760499E+04  energy without entropy=  -0.143769172591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0757
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.8206

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7817654E-02  (-0.8427513E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6123666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.1089  2.1089  1.8458  1.8458  1.2629  1.1772  1.1772  1.0936  1.0936  0.8828
  0.8828  0.8206  0.8206  0.6716  0.6716  0.7662  0.6141  0.6141  0.3884  0.3884
  0.4769  0.4769  0.2736  0.2736  0.5029  0.5029  0.4744  0.4744  0.3973  0.3973
  0.3678  0.3678  0.4202  0.3989  0.3989

  free energy =  -0.143765542265E+04  energy without entropy=  -0.143769970061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1201
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4559: real time    3.5153
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5844: real time    3.7297

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3731457E-03  (-0.4616304E-03)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6121336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0986  2.0986  1.8643  1.8643  1.3133  1.1965  1.1965  0.9702  0.9702  0.9272
  0.9272  0.9248  0.9248  0.6992  0.6992  0.7885  0.5724  0.5724  0.4103  0.4103
  0.5147  0.5147  0.5211  0.5211  0.4149  0.4149  0.3084  0.3084  0.4359  0.4359
  0.3230  0.4385  0.3714  0.3714  0.3875  0.3875

  free energy =  -0.143765579579E+04  energy without entropy=  -0.143770008604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    988(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1981: real time    2.1983
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2698: real time    2.2931

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3552319E-04  (-0.4721319E-04)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6121336 magnetization 

  free energy =  -0.143765583132E+04  energy without entropy=  -0.143770017524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5547: real time    0.5551
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0025
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17560.05094-16950.31530-16984.28704  -159.69518  -263.52412   -92.71118
  Hartree  2272.30347  2747.81696  2713.04069  -131.27696  -229.38584  -109.33934
  E(xc)   -3988.82773 -3990.12972 -3989.81247    -1.01314     0.11313    -1.63296
  Local    2986.20944  1903.18330  1974.26386   291.95309   507.31377   205.32780
  n-local -2669.35306 -2669.35306 -2669.35306     0.00000     0.00000     0.00000
  augment  1409.24313  1409.24313  1409.24313     0.00000     0.00000     0.00000
  Kinetic 10493.95180 10495.84711 10488.70533     1.06641   -10.27973     2.29650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.15537   -29.33907   -33.83104     1.03422     4.23722     3.94082
  in kB     -22.84183   -20.84125   -24.03216     0.73467     3.00994     2.79939
  external pressure =      -22.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.85 kB
  Total+kin.    -4.571      -1.510      -5.469      -1.715       2.866       2.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.65583132 eV

  energy  without entropy=    -1437.70017524  energy(sigma->0) =    -1437.67061262
 
 d Force = 0.2009590E+00[ 0.724E-01, 0.330E+00]  d Energy = 0.2007003E+00 0.259E-03
 d Force = 0.6070121E+01[ 0.418E+01, 0.796E+01]  d Ewald  = 0.6070385E+01-0.264E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1526


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.655831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.257144 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5233: real time    0.6294
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36887.48 KBytes
  max/ min on nodes  :       4629.09       4590.70

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4756: real time   15.9684


--------------------------------------- Iteration    989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8513: real time    3.8515
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9798: real time    4.0140

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1794206E+00  (-0.4574825E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6127760 magnetization 

  free energy =  -0.143783521637E+04  energy without entropy=  -0.143787139873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1244
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6568: real time    3.6572
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8928

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7249247E-02  (-0.7883343E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6091093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1228  2.1228  1.8763  1.8763  1.4632  1.1531  1.1531  1.0766  1.0766  1.1120
  1.1120  0.8222  0.8222  0.7614  0.7614  0.6452  0.6452  0.7377  0.6187  0.6187
  0.4301  0.4301  0.3971  0.3971  0.2639  0.2639  0.5082  0.5082  0.3709  0.3709
  0.4634  0.4634  0.4318  0.4318  0.3715  0.3715  0.4037  0.4008

  free energy =  -0.143784246562E+04  energy without entropy=  -0.143787858994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0791
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4037: real time    3.4160
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0577: real time    0.0703
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5331: real time    3.5915

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3484889E-03  (-0.4432231E-03)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6094047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.1402  2.1402  1.8756  1.8756  1.5403  1.1736  1.1736  1.0834  1.0834  1.1290
  1.1290  0.8201  0.8201  0.7718  0.7718  0.6783  0.6783  0.7207  0.6356  0.6356
  0.4294  0.4294  0.5483  0.5483  0.2556  0.2556  0.3943  0.3943  0.4801  0.4801
  0.4055  0.4055  0.3684  0.3684  0.3552  0.4500  0.4500  0.4165  0.4012

  free energy =  -0.143784281411E+04  energy without entropy=  -0.143787903769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    989(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0853
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1554: real time    2.1556
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2178: real time    2.2680

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3098066E-04  (-0.4656512E-04)
 number of electron     896.0000086 magnetization 
 augmentation part      199.6094047 magnetization 

  free energy =  -0.143784284509E+04  energy without entropy=  -0.143787903835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5697: real time    0.5700
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17569.20913-16940.08857-16991.27771  -172.82326  -277.43945  -104.10817
  Hartree  2266.93260  2755.24276  2705.38478  -139.91014  -238.58229  -115.52401
  E(xc)   -3988.59659 -3990.08821 -3989.62702    -1.00878     0.18570    -1.55907
  Local    2999.91691  1885.78005  1988.44476   313.15667   529.83621   222.72333
  n-local -2669.34744 -2669.34744 -2669.34744     0.00000     0.00000     0.00000
  augment  1409.27471  1409.27471  1409.27471     0.00000     0.00000     0.00000
  Kinetic 10493.48814 10494.47464 10488.65580     1.47979   -10.35176     2.27885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.17228   -30.38354   -34.12360     0.89429     3.64840     3.81093
  in kB     -23.56420   -21.58320   -24.23998     0.63526     2.59167     2.70712
  external pressure =      -23.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -4.41 kB
  Total+kin.    -5.169      -2.181      -5.880      -1.741       2.489       2.433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84284509 eV

  energy  without entropy=    -1437.87903835  energy(sigma->0) =    -1437.85490951
 
 d Force = 0.1873209E+00[ 0.571E-01, 0.318E+00]  d Energy = 0.1870138E+00 0.307E-03
 d Force = 0.5922085E+01[ 0.402E+01, 0.783E+01]  d Ewald  = 0.5922462E+01-0.377E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1889


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.842845  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.444158 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5379: real time    0.6156
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36893.53 KBytes
  max/ min on nodes  :       4632.19       4591.55

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4810: real time   15.9792


--------------------------------------- Iteration    990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0891
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8035: real time    3.8038
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9285: real time    3.9821

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1600728E+00  (-0.4551706E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6104341 magnetization 

  free energy =  -0.143800288691E+04  energy without entropy=  -0.143802747056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0848
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6372: real time    3.6376
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7854: real time    3.8166

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7006216E-02  (-0.7635754E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6082026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.0168  2.0168  1.7773  1.5556  1.5556  1.1297  1.1297  1.0716  1.0716  0.9986
  0.9986  0.8471  0.8471  0.6304  0.6304  0.6786  0.6786  0.7243  0.4223  0.4223
  0.4754  0.4754  0.5722  0.2844  0.2844  0.4512  0.4512  0.3451  0.3451  0.4726
  0.4034  0.4034  0.3502  0.3771  0.4448  0.4197

  free energy =  -0.143800989313E+04  energy without entropy=  -0.143803468154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0718
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4295: real time    3.4299
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5684: real time    3.5950

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3272458E-03  (-0.4407481E-03)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6084793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.0123  2.0123  1.7517  1.6559  1.6559  1.1864  1.1864  1.0414  1.0414  1.0244
  1.0244  0.8372  0.8372  0.6363  0.6363  0.6965  0.6965  0.6989  0.4172  0.4172
  0.4927  0.4927  0.5841  0.4515  0.4515  0.2856  0.4067  0.4067  0.4681  0.4681
  0.3480  0.3480  0.3955  0.3955  0.4072  0.3240  0.3462

  free energy =  -0.143801022037E+04  energy without entropy=  -0.143803489887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    990(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0722
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.1738: real time    2.1740
       DOS:  cpu time    0.0019: real time    0.0734
    --------------------------------------------
      LOOP:  cpu time    2.2455: real time    2.3482

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2933599E-04  (-0.4967797E-04)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6084793 magnetization 

  free energy =  -0.143801024971E+04  energy without entropy=  -0.143803502679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17576.69662-16930.34387-16999.23584  -185.14987  -291.76519  -115.75626
  Hartree  2262.82162  2762.18957  2697.15620  -147.93650  -247.92865  -121.62212
  E(xc)   -3988.36667 -3990.04181 -3989.44834    -1.00284     0.26125    -1.46822
  Local    3010.74923  1869.34767  2004.12303   333.00936   552.83991   240.18351
  n-local -2669.36968 -2669.36968 -2669.36968     0.00000     0.00000     0.00000
  augment  1409.32133  1409.32133  1409.32133     0.00000     0.00000     0.00000
  Kinetic 10492.98486 10493.17549 10488.75874     1.83768   -10.42313     2.31473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.18740   -31.35277   -34.32603     0.75782     2.98419     3.65165
  in kB     -24.28530   -22.27170   -24.38378     0.53832     2.11984     2.59398
  external pressure =      -23.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.93 kB
  Total+kin.    -5.742      -2.822      -6.233      -1.755       2.074       2.425


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.01024971 eV

  energy  without entropy=    -1438.03502679  energy(sigma->0) =    -1438.01850874
 
 d Force = 0.1677999E+00[ 0.367E-01, 0.299E+00]  d Energy = 0.1674046E+00 0.395E-03
 d Force = 0.5700848E+01[ 0.378E+01, 0.762E+01]  d Ewald  = 0.5701362E+01-0.513E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1344


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.010250  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.611562 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5309: real time    0.6501
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36892.27 KBytes
  max/ min on nodes  :       4629.09       4590.00

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4814: real time   16.0133


--------------------------------------- Iteration    991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0724
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7954: real time    3.7958
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9235: real time    3.9569

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1355793E+00  (-0.4908474E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6095766 magnetization 

  free energy =  -0.143814579971E+04  energy without entropy=  -0.143815635395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0748
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6701: real time    3.6704
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8394

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7613870E-02  (-0.8246349E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6056385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.0567  2.0567  1.7100  1.7100  1.6874  1.4636  1.1849  1.1849  1.0845  1.0845
  0.9183  0.9183  0.8032  0.8032  0.8294  0.6423  0.6423  0.6026  0.6026  0.6389
  0.4777  0.4777  0.3851  0.3851  0.3835  0.3835  0.3141  0.3141  0.3049  0.3590
  0.3590  0.4589  0.4589  0.4961  0.3685  0.4049  0.4049  0.4469  0.4469

  free energy =  -0.143815341358E+04  energy without entropy=  -0.143816397464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0709
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4570: real time    3.4574
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5868: real time    3.6224

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3503239E-03  (-0.4589905E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6069833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.0298  2.0298  1.8628  1.8628  1.1926  1.1926  1.1563  1.1563  0.9192  0.9192
  0.9130  0.9130  0.8706  0.6532  0.6532  0.5863  0.5863  0.6921  0.4975  0.4975
  0.3682  0.3682  0.4300  0.4300  0.4769  0.4769  0.2598  0.2992  0.2992  0.4719
  0.4719  0.3273  0.3769  0.3876  0.3876

  free energy =  -0.143815376390E+04  energy without entropy=  -0.143816426426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    991(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1789: real time    2.1792
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2428: real time    2.2773

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2877763E-04  (-0.4955395E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6069833 magnetization 

  free energy =  -0.143815379268E+04  energy without entropy=  -0.143816430560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17582.34072-16921.20864-17008.13199  -196.48870  -306.42382  -127.45808
  Hartree  2259.60116  2768.82364  2688.39528  -155.40351  -257.43627  -127.89318
  E(xc)   -3988.15441 -3989.99775 -3989.28821    -0.99537     0.33911    -1.36487
  Local    3018.89343  1853.82221  2021.22814   351.39851   576.29526   257.76185
  n-local -2669.40464 -2669.40464 -2669.40464     0.00000     0.00000     0.00000
  augment  1409.36187  1409.36187  1409.36187     0.00000     0.00000     0.00000
  Kinetic 10492.44860 10491.94404 10489.01623     2.13687   -10.50246     2.41102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.22619   -32.29075   -34.45481     0.64780     2.27180     3.45674
  in kB     -25.02321   -22.93800   -24.47525     0.46017     1.61379     2.45553
  external pressure =      -24.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -5.44 kB
  Total+kin.    -6.308      -3.463      -6.537      -1.741       1.638       2.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.15379268 eV

  energy  without entropy=    -1438.16430560  energy(sigma->0) =    -1438.15729699
 
 d Force = 0.1439820E+00[ 0.125E-01, 0.275E+00]  d Energy = 0.1435430E+00 0.439E-03
 d Force = 0.5404492E+01[ 0.347E+01, 0.733E+01]  d Ewald  = 0.5405156E+01-0.664E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1241


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.153793  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.755105 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5371: real time    0.6984
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36887.62 KBytes
  max/ min on nodes  :       4628.39       4583.53

    ORTHCH:  cpu time    0.2580: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5103: real time   15.9288


--------------------------------------- Iteration    992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0797
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7520: real time    3.7523
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8794: real time    3.9216

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1098241E+00  (-0.3528516E-02)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6083108 magnetization 

  free energy =  -0.143826358800E+04  energy without entropy=  -0.143825813610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0907
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6699: real time    3.6721
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0593
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8000: real time    3.8571

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6265745E-02  (-0.6866991E-02)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6049562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.0774  2.0774  1.9189  1.5109  1.5109  1.2351  1.2351  1.1162  1.0094  1.0094
  0.8843  0.8843  0.8288  0.6940  0.6940  0.5776  0.5776  0.6406  0.5414  0.5414
  0.4510  0.4510  0.2641  0.2641  0.5436  0.5436  0.3057  0.3057  0.4478  0.4478
  0.4714  0.4714  0.3689  0.3689  0.3923  0.3923  0.4583

  free energy =  -0.143826985374E+04  energy without entropy=  -0.143826457839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.1494
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3525: real time    3.3528
       DOS:  cpu time    0.0020: real time    0.0250
    CHARGE:  cpu time    0.0587: real time    0.0654
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4907: real time    3.6253

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2760622E-03  (-0.3762338E-03)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6062345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.0745  2.0745  1.9510  1.4964  1.4964  1.2795  1.2795  1.1350  0.9952  0.9952
  0.9169  0.9169  0.8408  0.6246  0.6246  0.7416  0.7416  0.5571  0.5571  0.6037
  0.6037  0.4847  0.4847  0.4037  0.4037  0.2738  0.2738  0.2644  0.2644  0.4469
  0.4469  0.5087  0.4612  0.4612  0.3714  0.3714  0.3927  0.3927

  free energy =  -0.143827012980E+04  energy without entropy=  -0.143826494569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    992(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0998: real time    0.1330
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    2.1323: real time    2.1325
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2592: real time    2.2938

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2609555E-04  (-0.4056173E-04)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6062345 magnetization 

  free energy =  -0.143827015590E+04  energy without entropy=  -0.143826497913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17585.99503-16912.80326-17017.91604  -206.66650  -321.31869  -139.02186
  Hartree  2257.83536  2775.00843  2679.19316  -162.27033  -266.86386  -134.12305
  E(xc)   -3987.96141 -3989.95699 -3989.14987    -0.98808     0.41543    -1.24608
  Local    3023.73983  1839.53168  2039.68219   368.13382   599.85966   275.08715
  n-local -2669.48480 -2669.48480 -2669.48480     0.00000     0.00000     0.00000
  augment  1409.40714  1409.40714  1409.40714     0.00000     0.00000     0.00000
  Kinetic 10491.85751 10490.77146 10489.41853     2.36539   -10.56819     2.54260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.23288   -33.15782   -34.48118     0.57429     1.52436     3.23876
  in kB     -25.73832   -23.55393   -24.49399     0.40795     1.08284     2.30068
  external pressure =      -24.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.89 kB
  Total+kin.    -6.829      -4.078      -6.770      -1.693       1.186       2.422


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.27015590 eV

  energy  without entropy=    -1438.26497913  energy(sigma->0) =    -1438.26843031
 
 d Force = 0.1169576E+00[-0.147E-01, 0.249E+00]  d Energy = 0.1163632E+00 0.594E-03
 d Force = 0.5032211E+01[ 0.309E+01, 0.698E+01]  d Ewald  = 0.5033020E+01-0.809E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.270156  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.871468 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5328: real time    0.7200
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4629.52       4579.17

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3754: real time   15.9332


--------------------------------------- Iteration    993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0729
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8043: real time    3.8046
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9300: real time    3.9670

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8024149E-01  (-0.3958662E-02)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6080264 magnetization 

  free energy =  -0.143835037130E+04  energy without entropy=  -0.143832960889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.1058
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6816: real time    3.6820
       DOS:  cpu time    0.0019: real time    0.0057
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8221: real time    3.8847

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6712203E-02  (-0.7335630E-02)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6072655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.0390  2.0390  1.9657  1.5704  1.5704  1.1884  1.1884  1.0504  1.0504  1.1203
  0.6598  0.6598  0.7808  0.7808  0.7498  0.7498  0.4536  0.4536  0.6043  0.6043
  0.4477  0.4477  0.3047  0.3047  0.4843  0.4843  0.2838  0.5039  0.4669  0.4669
  0.3360  0.3360  0.4095  0.4095  0.3868

  free energy =  -0.143835708350E+04  energy without entropy=  -0.143833637652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0731
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3990: real time    3.3993
       DOS:  cpu time    0.0018: real time    0.0056
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5287: real time    3.5724

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3172272E-03  (-0.4074941E-03)
 number of electron     895.9999646 magnetization 
 augmentation part      199.6068371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0681  2.0681  1.9368  1.5704  1.5704  1.1909  1.1909  1.0913  1.0913  1.1364
  0.7859  0.7859  0.6825  0.6825  0.5908  0.5908  0.7020  0.7020  0.4407  0.4407
  0.2513  0.3074  0.3074  0.5488  0.5488  0.5529  0.4430  0.4430  0.4839  0.4839
  0.3360  0.3691  0.3691  0.4248  0.4248  0.4096

  free energy =  -0.143835740073E+04  energy without entropy=  -0.143833672185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    993(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0786
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1746: real time    2.1748
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2394: real time    2.2798

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2937418E-04  (-0.4412936E-04)
 number of electron     895.9999646 magnetization 
 augmentation part      199.6068371 magnetization 

  free energy =  -0.143835743010E+04  energy without entropy=  -0.143833678725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0575
    FORLOC:  cpu time    0.0346: real time    0.0346
    FORNL :  cpu time    0.5519: real time    0.5522
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17587.54701-16905.23506-17028.51517  -215.52689  -336.33602  -150.26619
  Hartree  2257.25041  2780.72737  2669.61960  -168.27522  -276.43229  -140.10450
  E(xc)   -3987.78513 -3989.91110 -3989.02559    -0.98157     0.48895    -1.11250
  Local    3025.42905  1826.54143  2059.30182   382.79461   623.63725   291.76752
  n-local -2669.56168 -2669.56168 -2669.56168     0.00000     0.00000     0.00000
  augment  1409.47562  1409.47562  1409.47562     0.00000     0.00000     0.00000
  Kinetic 10491.26915 10489.68202 10490.02701     2.53321   -10.62171     2.70576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.10107   -33.91288   -34.30987     0.54415     0.73619     2.99009
  in kB     -26.35505   -24.09029   -24.37230     0.38654     0.52296     2.12404
  external pressure =      -24.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.24 kB
  Total+kin.    -7.231      -4.635      -6.863      -1.607       0.712       2.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.35743010 eV

  energy  without entropy=    -1438.33678725  energy(sigma->0) =    -1438.35054915
 
 d Force = 0.8786812E-01[-0.435E-01, 0.219E+00]  d Energy = 0.8727420E-01 0.594E-03
 d Force = 0.4582137E+01[ 0.262E+01, 0.654E+01]  d Ewald  = 0.4583075E+01-0.938E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.357430  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.958743 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5386: real time    0.6201
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4630.92       4572.84

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4681: real time   15.8215


--------------------------------------- Iteration    994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0684
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8080: real time    3.8083
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9386: real time    3.9665

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5053599E-01  (-0.3944624E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6122524 magnetization 

  free energy =  -0.143840793671E+04  energy without entropy=  -0.143837337693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0690
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6461: real time    3.6467
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8106

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6218885E-02  (-0.6804727E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6085497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.0706  2.0706  1.8621  1.5242  1.5242  1.2433  1.2433  1.1958  1.1245  1.1245
  0.8675  0.8675  0.6634  0.6634  0.7254  0.7254  0.6883  0.6883  0.4305  0.4305
  0.4884  0.4884  0.2850  0.2850  0.5747  0.5747  0.5280  0.5280  0.2763  0.4325
  0.4325  0.3820  0.3820  0.4334  0.3968  0.3968  0.3681  0.3681

  free energy =  -0.143841415560E+04  energy without entropy=  -0.143837980516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0696
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3792: real time    3.3795
       DOS:  cpu time    0.0022: real time    0.0054
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5109: real time    3.5479

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2997925E-03  (-0.3722525E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6086522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.0707  2.0707  1.8622  1.5272  1.5272  1.3121  1.3121  1.1284  1.1284  1.0496
  0.9132  0.9132  0.6797  0.6797  0.7897  0.7897  0.5802  0.5802  0.6392  0.6392
  0.4265  0.4265  0.3031  0.3031  0.5555  0.2829  0.5048  0.5048  0.4537  0.4537
  0.5029  0.4130  0.4130  0.3347  0.3347  0.4296  0.3928  0.3928  0.3656

  free energy =  -0.143841445539E+04  energy without entropy=  -0.143838005998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    994(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0751
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1252: real time    2.1255
       DOS:  cpu time    0.0021: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    2.1905: real time    2.2465

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3026231E-04  (-0.3988171E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6086522 magnetization 

  free energy =  -0.143841448565E+04  energy without entropy=  -0.143838011478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17586.92005-16898.59824-17039.83551  -222.93616  -351.34778  -161.02597
  Hartree  2258.02506  2785.78007  2659.90807  -173.59150  -285.90422  -145.99358
  E(xc)   -3987.63493 -3989.87126 -3988.92343    -0.97902     0.55784    -0.96933
  Local    3023.74410  1815.16528  2079.78513   395.42322   647.26766   307.80196
  n-local -2669.63806 -2669.63806 -2669.63806     0.00000     0.00000     0.00000
  augment  1409.54850  1409.54850  1409.54850     0.00000     0.00000     0.00000
  Kinetic 10490.67537 10488.67012 10490.78916     2.65632   -10.65158     2.90346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.83149   -34.57507   -33.99762     0.57287    -0.07807     2.71654
  in kB     -26.87391   -24.56069   -24.15049     0.40694    -0.05546     1.92972
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.51 kB
  Total+kin.    -7.515      -5.150      -6.853      -1.472       0.224       2.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.41448565 eV

  energy  without entropy=    -1438.38011478  energy(sigma->0) =    -1438.40302870
 
 d Force = 0.5753268E-01[-0.736E-01, 0.189E+00]  d Energy = 0.5705555E-01 0.477E-03
 d Force = 0.4055293E+01[ 0.208E+01, 0.603E+01]  d Ewald  = 0.4056371E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1687


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.414486  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.015798 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5365: real time    0.6553
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4627.97       4572.14

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3854: real time   15.8636


--------------------------------------- Iteration    995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0789
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.8170: real time    3.8294
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9459: real time    3.9976

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2018480E-01  (-0.3586840E-02)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6127217 magnetization 

  free energy =  -0.143843464019E+04  energy without entropy=  -0.143838944929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0740
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6487: real time    3.6490
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8161

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5669830E-02  (-0.6268478E-02)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6103232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.1465  2.1465  1.6053  1.6053  1.3707  1.3707  1.2051  1.2051  0.9884  0.9884
  0.8240  0.8240  0.9174  0.6260  0.6260  0.7010  0.5392  0.5392  0.5634  0.5634
  0.4741  0.4741  0.4313  0.4313  0.2837  0.2837  0.3226  0.3226  0.5327  0.3559
  0.3559  0.4451  0.4451  0.4548  0.3893  0.4125

  free energy =  -0.143844031002E+04  energy without entropy=  -0.143839518029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.4071
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3765: real time    3.3774
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5086: real time    3.8801

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2589548E-03  (-0.3491858E-03)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6107349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.1291  2.1291  1.6488  1.6488  1.3478  1.3478  1.1820  1.1820  1.0398  1.0398
  1.0500  0.8685  0.8685  0.6411  0.6411  0.6554  0.6554  0.6567  0.5145  0.5145
  0.4776  0.4776  0.5293  0.2876  0.3074  0.3074  0.3444  0.3444  0.4518  0.4518
  0.3688  0.3688  0.4609  0.4609  0.3735  0.3735  0.4147

  free energy =  -0.143844056897E+04  energy without entropy=  -0.143839554967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    995(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0843
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1069: real time    2.1071
       DOS:  cpu time    0.0019: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    2.1694: real time    2.2465

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1615932E-05  (-0.4166598E-04)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6107349 magnetization 

  free energy =  -0.143844057059E+04  energy without entropy=  -0.143839543475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17584.07573-16892.97019-17051.76187  -228.78443  -366.21263  -171.15828
  Hartree  2260.26421  2790.24374  2650.08447  -178.00993  -295.26357  -151.50639
  E(xc)   -3987.52094 -3989.83903 -3988.84779    -0.97922     0.62024    -0.81504
  Local    3018.52380  1805.40165  2101.00986   405.70096   670.60082   322.78285
  n-local -2669.70501 -2669.70501 -2669.70501     0.00000     0.00000     0.00000
  augment  1409.62554  1409.62554  1409.62554     0.00000     0.00000     0.00000
  Kinetic 10490.09118 10487.71941 10491.68696     2.73198   -10.64723     3.09789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.42842   -35.15538   -33.53931     0.65935    -0.90237     2.40104
  in kB     -27.29794   -24.97291   -23.82492     0.46838    -0.64101     1.70560
  external pressure =      -25.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.68 kB
  Total+kin.    -7.685      -5.630      -6.736      -1.291      -0.270       2.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.44057059 eV

  energy  without entropy=    -1438.39543475  energy(sigma->0) =    -1438.42552531
 
 d Force = 0.2622684E-01[-0.105E+00, 0.157E+00]  d Energy = 0.2608494E-01 0.142E-03
 d Force = 0.3452651E+01[ 0.146E+01, 0.545E+01]  d Ewald  = 0.3453838E+01-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.6192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.440571  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.041883 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5363: real time    0.6459
    FEWALD:  cpu time    0.0087: real time    0.0087

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4629.66       4569.61

    ORTHCH:  cpu time    0.2532: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3775: real time   18.6009


--------------------------------------- Iteration    996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0803
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7874: real time    3.7878
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time    3.9167: real time    3.9827

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1245330E-01  (-0.4683703E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6152041 magnetization 

  free energy =  -0.143842811567E+04  energy without entropy=  -0.143837540799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1354
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6509: real time    3.6516
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8694

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6393738E-02  (-0.7071053E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6105732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1304  2.1304  1.7433  1.7433  1.4185  1.3273  1.3273  1.1658  1.1658  1.1021
  0.8909  0.8909  0.8631  0.8631  0.8226  0.6448  0.6448  0.5140  0.5140  0.6532
  0.4587  0.4587  0.5476  0.5476  0.4018  0.4018  0.5291  0.3217  0.3217  0.3241
  0.3241  0.3174  0.4610  0.4491  0.4491  0.4076  0.4076  0.3525  0.3704

  free energy =  -0.143843450941E+04  energy without entropy=  -0.143838208345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4169: real time    3.4173
       DOS:  cpu time    0.0020: real time    0.0463
    CHARGE:  cpu time    0.0569: real time    0.0649
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5454: real time    3.6319

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2881003E-03  (-0.3799478E-03)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6117191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.1258  2.1258  1.6763  1.3604  1.3604  1.3972  1.3972  1.0930  1.0930  0.8341
  0.8341  0.9179  0.8393  0.8393  0.6457  0.6457  0.5324  0.5324  0.5797  0.5797
  0.2866  0.2866  0.4452  0.4452  0.4661  0.4661  0.3746  0.3746  0.3979  0.3979
  0.3627  0.3627  0.3759  0.4487  0.4487

  free energy =  -0.143843479751E+04  energy without entropy=  -0.143838237321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    996(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1459: real time    0.2458
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2547: real time    2.2550
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4287: real time    2.5292

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1970115E-04  (-0.5211525E-04)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6117191 magnetization 

  free energy =  -0.143843481721E+04  energy without entropy=  -0.143838253938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0669: real time    0.0681
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0169
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17579.01485-16888.40953-17064.16200  -232.98924  -380.77937  -180.54737
  Hartree  2263.40319  2794.24347  2639.88695  -181.65159  -304.65344  -156.97674
  E(xc)   -3987.45397 -3989.82285 -3988.81052    -0.98533     0.67395    -0.64514
  Local    3010.20579  1797.08507  2123.00873   413.66619   693.68818   336.95792
  n-local -2669.75885 -2669.75885 -2669.75885     0.00000     0.00000     0.00000
  augment  1409.67025  1409.67025  1409.67025     0.00000     0.00000     0.00000
  Kinetic 10489.56333 10486.86095 10492.73879     2.79425   -10.60764     3.25990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.01659   -35.76296   -33.05812     0.83429    -1.67831     2.04857
  in kB     -27.71575   -25.40451   -23.48311     0.59264    -1.19220     1.45522
  external pressure =      -25.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.86 kB
  Total+kin.    -7.833      -6.151      -6.597      -1.042      -0.728       2.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.43481721 eV

  energy  without entropy=    -1438.38253938  energy(sigma->0) =    -1438.41739127
 
 d Force =-0.5627956E-02[-0.136E+00, 0.125E+00]  d Energy =-0.5753379E-02 0.125E-03
 d Force = 0.2777717E+01[ 0.766E+00, 0.479E+01]  d Ewald  = 0.2778984E+01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.2084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.434817  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.036130 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5380: real time    0.7567
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4629.23       4568.77

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6411: real time   16.4294


--------------------------------------- Iteration    997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1247
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7093: real time    3.7097
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8388: real time    3.9247

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4397885E-01  (-0.4230026E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6145269 magnetization 

  free energy =  -0.143839081866E+04  energy without entropy=  -0.143833434469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0819
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6400: real time    3.6403
       DOS:  cpu time    0.0019: real time    0.0304
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7862: real time    3.8441

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5942416E-02  (-0.6561970E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6136376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2232  2.0022  1.9406  1.5862  1.5123  1.5123  1.2751  1.0946  1.0946  0.9930
  0.9930  0.8408  0.8408  0.6617  0.6617  0.7152  0.7152  0.5310  0.5310  0.4766
  0.4766  0.2853  0.2853  0.4044  0.4044  0.3243  0.3723  0.3723  0.5380  0.5380
  0.4890  0.4890  0.3744  0.4040  0.4040  0.4339  0.4339

  free energy =  -0.143839676107E+04  energy without entropy=  -0.143834049409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1213: real time    0.1961
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3818: real time    3.4003
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5986: real time    3.6929

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1988420E-03  (-0.3959043E-03)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6133129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.1971  2.1518  1.8588  1.5744  1.5366  1.5366  1.2263  1.1169  1.1169  1.0393
  1.0393  0.8826  0.8826  0.6850  0.6850  0.7555  0.7555  0.5272  0.5272  0.4332
  0.4332  0.2843  0.2843  0.5530  0.5281  0.5281  0.4457  0.4457  0.3706  0.3706
  0.4241  0.4241  0.3319  0.3711  0.3711  0.4797  0.4797  0.4437

  free energy =  -0.143839695991E+04  energy without entropy=  -0.143834062745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    997(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0761
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1416: real time    2.1418
       DOS:  cpu time    0.0021: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    2.2217: real time    2.2534

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1198919E-04  (-0.4474911E-04)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6133129 magnetization 

  free energy =  -0.143839697190E+04  energy without entropy=  -0.143834078122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5641: real time    0.5668
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17571.77679-16884.95395-17076.89259  -235.49756  -394.89271  -189.10794
  Hartree  2268.08537  2797.65955  2629.73165  -184.28450  -313.85518  -161.73059
  E(xc)   -3987.43434 -3989.82014 -3988.79882    -0.99377     0.71208    -0.46784
  Local    2998.29013  1790.46406  2145.37050   419.00490   716.09486   349.56990
  n-local -2669.83238 -2669.83238 -2669.83238     0.00000     0.00000     0.00000
  augment  1409.70125  1409.70125  1409.70125     0.00000     0.00000     0.00000
  Kinetic 10489.13569 10486.10783 10493.84722     2.83974   -10.49636     3.40996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.46255   -36.30526   -32.50466     1.06881    -2.43731     1.67350
  in kB     -28.03254   -25.78974   -23.08995     0.75924    -1.73137     1.18878
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.97 kB
  Total+kin.    -7.866      -6.649      -6.398      -0.749      -1.177       2.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.39697190 eV

  energy  without entropy=    -1438.34078122  energy(sigma->0) =    -1438.37824167
 
 d Force =-0.3754469E-01[-0.168E+00, 0.930E-01]  d Energy =-0.3784531E-01 0.301E-03
 d Force = 0.2035714E+01[ 0.694E-02, 0.406E+01]  d Ewald  = 0.2037069E+01-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1328


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.396972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.998284 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5439: real time    0.6778
    FEWALD:  cpu time    0.0088: real time    0.0338

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4631.77       4568.06

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4309: real time   16.1120


--------------------------------------- Iteration    998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1008
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7323: real time    3.7326
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8635: real time    3.9261

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7639207E-01  (-0.4009563E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6188398 magnetization 

  free energy =  -0.143832056784E+04  energy without entropy=  -0.143826347130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0970
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.6343: real time    3.6346
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7804: real time    3.8259

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6019981E-02  (-0.6625631E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6159877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1119  2.0424  1.9361  1.5415  1.5415  1.2540  1.2540  1.1760  1.1760  1.0238
  1.0238  0.8352  0.6930  0.6930  0.6710  0.6710  0.5323  0.5323  0.5085  0.5085
  0.5582  0.3736  0.3736  0.2931  0.2931  0.4726  0.4726  0.3105  0.3974  0.3974
  0.4280  0.4280  0.3764  0.4046  0.4046

  free energy =  -0.143832658783E+04  energy without entropy=  -0.143826954701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0972
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4105: real time    3.4109
       DOS:  cpu time    0.0018: real time    0.0698
    CHARGE:  cpu time    0.0589: real time    0.0599
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5408: real time    3.6710

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2549601E-03  (-0.3974373E-03)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6170544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.1162  2.0740  1.9708  1.5241  1.5241  1.2660  1.2660  1.1879  1.1879  1.0401
  1.0401  0.6942  0.6942  0.8107  0.5889  0.5889  0.6885  0.6885  0.4273  0.4273
  0.4951  0.4951  0.2976  0.2976  0.4924  0.4924  0.5204  0.4204  0.4204  0.3111
  0.4078  0.4078  0.4102  0.4102  0.3668  0.3668

  free energy =  -0.143832684279E+04  energy without entropy=  -0.143826962491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    998(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0999
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1955: real time    2.1958
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2595: real time    2.3276

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1883680E-04  (-0.4763794E-04)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6170544 magnetization 

  free energy =  -0.143832686162E+04  energy without entropy=  -0.143826965586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5686: real time    0.5688
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17562.43698-16882.62093-17089.80083  -236.28502  -408.39580  -196.78612
  Hartree  2274.14897  2800.47511  2619.62285  -186.10036  -322.78083  -166.41025
  E(xc)   -3987.45048 -3989.82598 -3988.80534    -1.00636     0.74223    -0.28453
  Local    2983.05780  1785.58528  2167.94711   421.88682   737.62242   361.25412
  n-local -2669.90143 -2669.90143 -2669.90143     0.00000     0.00000     0.00000
  augment  1409.74708  1409.74708  1409.74708     0.00000     0.00000     0.00000
  Kinetic 10488.82584 10485.53836 10495.05707     2.87025   -10.35338     3.52434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.64070   -36.63400   -31.76498     1.36533    -3.16535     1.29756
  in kB     -28.15909   -26.02326   -22.56451     0.96987    -2.24853     0.92173
  external pressure =      -25.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.92 kB
  Total+kin.    -7.696      -7.017      -6.057      -0.410      -1.606       2.404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.32686162 eV

  energy  without entropy=    -1438.26965586  energy(sigma->0) =    -1438.30779303
 
 d Force =-0.6970502E-01[-0.201E+00, 0.613E-01]  d Energy =-0.7011028E-01 0.405E-03
 d Force = 0.1233524E+01[-0.812E+00, 0.328E+01]  d Ewald  = 0.1234959E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1579


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.326862  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.928174 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5361: real time    0.6155
    FEWALD:  cpu time    0.0085: real time    0.0106

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4631.62       4570.73

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4098: real time   16.0034


--------------------------------------- Iteration    999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1490
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7061: real time    3.7064
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8356: real time    3.9502

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1085284E+00  (-0.3748991E-02)
 number of electron     896.0000190 magnetization 
 augmentation part      199.6246743 magnetization 

  free energy =  -0.143821831442E+04  energy without entropy=  -0.143816166310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0777
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6310: real time    3.6313
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7580: real time    3.7976

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6109990E-02  (-0.6693329E-02)
 number of electron     896.0000190 magnetization 
 augmentation part      199.6207613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.1097  2.0623  1.9184  1.5308  1.5308  1.2870  1.2870  1.2285  1.2285  1.0415
  1.0415  0.7902  0.7902  0.8525  0.7518  0.7518  0.6298  0.6298  0.4761  0.4761
  0.5424  0.5424  0.3001  0.3001  0.5194  0.5194  0.4592  0.4592  0.3906  0.3906
  0.3226  0.3226  0.3261  0.4381  0.4381  0.4589  0.3768  0.4046

  free energy =  -0.143822442441E+04  energy without entropy=  -0.143816796816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0750
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4511: real time    3.4514
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5929: real time    3.6233

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2727948E-03  (-0.3759695E-03)
 number of electron     896.0000190 magnetization 
 augmentation part      199.6217902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1011  2.1011  1.9185  1.5390  1.5390  1.3051  1.3051  1.2497  1.2497  1.0451
  1.0451  0.7976  0.7976  0.8219  0.8219  0.7755  0.6172  0.6172  0.5793  0.5793
  0.4540  0.4540  0.4851  0.4851  0.5450  0.3016  0.3016  0.5083  0.4537  0.4537
  0.3868  0.3868  0.3158  0.3158  0.3434  0.4318  0.4318  0.3903  0.4069

  free energy =  -0.143822469721E+04  energy without entropy=  -0.143816832952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    999(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0707
    SETDIJ:  cpu time    0.0248: real time    0.0254
     EDDAV:  cpu time    2.1095: real time    2.1097
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.1842: real time    2.2087

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2399221E-04  (-0.3722022E-04)
 number of electron     896.0000190 magnetization 
 augmentation part      199.6217902 magnetization 

  free energy =  -0.143822472120E+04  energy without entropy=  -0.143816839002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5574: real time    0.5644
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0445
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17551.10345-16881.40813-17102.72858  -235.35521  -421.13489  -203.56036
  Hartree  2281.28593  2802.75177  2609.84093  -187.03176  -331.45562  -170.49467
  E(xc)   -3987.50815 -3989.84474 -3988.83142    -1.02022     0.75990    -0.09708
  Local    2964.90418  1782.36061  2190.31470   422.24820   758.19321   371.46148
  n-local -2670.02773 -2670.02773 -2670.02773     0.00000     0.00000     0.00000
  augment  1409.80845  1409.80845  1409.80845     0.00000     0.00000     0.00000
  Kinetic 10488.65416 10485.14724 10496.28119     2.88905   -10.16348     3.62640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.61810   -36.84402   -30.97394     1.73007    -3.80088     0.93576
  in kB     -28.14304   -26.17245   -22.00259     1.22897    -2.69999     0.66472
  external pressure =      -25.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.79 kB
  Total+kin.    -7.377      -7.321      -5.666      -0.022      -1.975       2.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.22472120 eV

  energy  without entropy=    -1438.16839002  energy(sigma->0) =    -1438.20594414
 
 d Force =-0.1017725E+00[-0.233E+00, 0.291E-01]  d Energy =-0.1021404E+00 0.368E-03
 d Force = 0.3798423E+00[-0.168E+01, 0.244E+01]  d Ewald  = 0.3813147E+00-0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1738


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.224721  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.826034 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5325: real time    0.7586
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4635.56       4568.06

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3308: real time   15.9624


--------------------------------------- Iteration   1000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0688
    SETDIJ:  cpu time    0.0243: real time    0.0262
     EDDAV:  cpu time    3.7572: real time    3.7592
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8868: real time    3.9200

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1397615E+00  (-0.4420729E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.6305471 magnetization 

  free energy =  -0.143808493576E+04  energy without entropy=  -0.143803022275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0651: real time    0.0932
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    3.6334: real time    3.6337
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7916: real time    3.8216

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6363965E-02  (-0.6962069E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.6245231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1431  2.1431  2.0008  1.4418  1.3245  1.3245  1.2275  1.2275  1.0003  1.0003
  0.8461  0.8461  0.7136  0.7136  0.5351  0.5351  0.7385  0.5253  0.5253  0.6084
  0.6084  0.5563  0.5563  0.4636  0.4636  0.3074  0.3074  0.3134  0.3931  0.3931
  0.3662  0.3662  0.3614  0.4353  0.4353  0.4258

  free energy =  -0.143809129972E+04  energy without entropy=  -0.143803666145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0730
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4534: real time    3.4537
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5838: real time    3.6210

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2932267E-03  (-0.4072981E-03)
 number of electron     896.0000291 magnetization 
 augmentation part      199.6264204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1438  2.1438  2.0316  1.4404  1.3472  1.3472  1.2575  1.2575  1.0082  1.0082
  0.8994  0.8994  0.7625  0.7625  0.5529  0.5529  0.5912  0.5912  0.6827  0.6827
  0.6403  0.4086  0.4086  0.5253  0.5253  0.3078  0.3078  0.4358  0.4358  0.3134
  0.3579  0.3579  0.4234  0.4234  0.3602  0.4051  0.4051

  free energy =  -0.143809159295E+04  energy without entropy=  -0.143803691521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1000(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0693
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1663: real time    2.1665
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2390: real time    2.2659

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2618013E-04  (-0.4659920E-04)
 number of electron     896.0000291 magnetization 
 augmentation part      199.6264204 magnetization 

  free energy =  -0.143809161913E+04  energy without entropy=  -0.143803695101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0022
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17537.91532-16881.29462-17115.51848  -232.73892  -432.96376  -209.43880
  Hartree  2289.56174  2804.42444  2600.22723  -187.09087  -339.77406  -174.46290
  E(xc)   -3987.61547 -3989.88150 -3988.87940    -1.03656     0.76706     0.08919
  Local    2943.81392  1780.81097  2212.44473   420.09263   777.56288   380.69273
  n-local -2670.16249 -2670.16249 -2670.16249     0.00000     0.00000     0.00000
  augment  1409.85713  1409.85713  1409.85713     0.00000     0.00000     0.00000
  Kinetic 10488.62728 10484.96329 10497.49866     2.89694    -9.96547     3.70409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.46469   -36.91425   -30.16410     2.12323    -4.37335     0.58430
  in kB     -28.03406   -26.22234   -21.42732     1.50825    -3.10665     0.41506
  external pressure =      -25.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.58 kB
  Total+kin.    -6.960      -7.545      -5.248       0.383      -2.306       2.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.09161913 eV

  energy  without entropy=    -1438.03695101  energy(sigma->0) =    -1438.07339642
 
 d Force =-0.1329168E+00[-0.264E+00,-0.198E-02]  d Energy =-0.1331021E+00 0.185E-03
 d Force =-0.5131866E+00[-0.259E+01, 0.156E+01]  d Ewald  =-0.5116869E+00-0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1559


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.091619  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.692932 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5370: real time    0.6204
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36881.86 KBytes
  max/ min on nodes  :       4638.23       4570.31

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4610: real time   15.8523


--------------------------------------- Iteration   1001(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0825
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7321: real time    3.7325
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8629: real time    3.9050

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1689039E+00  (-0.3854303E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6326740 magnetization 

  free energy =  -0.143792268901E+04  energy without entropy=  -0.143786987884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1001(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0671
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6298: real time    3.6302
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7686: real time    3.7920

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5798485E-02  (-0.6377105E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6320945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1682  2.1173  2.1173  1.5037  1.4056  1.4056  1.2813  1.2813  1.0718  1.0718
  0.9375  0.9375  0.8096  0.8096  0.6362  0.6362  0.7257  0.5331  0.5331  0.6452
  0.6452  0.4416  0.4416  0.5345  0.5345  0.3060  0.3060  0.2923  0.2923  0.5090
  0.4462  0.4462  0.3820  0.3820  0.4276  0.4276  0.3729  0.3729  0.3602

  free energy =  -0.143792848750E+04  energy without entropy=  -0.143787568674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1001(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0688
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3989: real time    3.3992
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.5631

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2373797E-03  (-0.3768336E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6311930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1096  2.1096  1.8375  1.5411  1.3282  1.3282  1.0480  1.0480  1.1005  1.1005
  1.0563  1.0563  0.7267  0.7267  0.7022  0.6023  0.6023  0.4593  0.4593  0.4971
  0.4971  0.4485  0.4485  0.3680  0.3680  0.4264  0.4264  0.3307  0.3307  0.3031
  0.3031  0.3154  0.3946  0.4446  0.4670

  free energy =  -0.143792872488E+04  energy without entropy=  -0.143787590395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1001(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1084
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1513: real time    2.1516
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2136: real time    2.2877

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2292065E-04  (-0.4458562E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6311930 magnetization 

  free energy =  -0.143792874780E+04  energy without entropy=  -0.143787594404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0653: real time    0.0653
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17523.03699-16882.24332-17128.01718  -228.49124  -443.74835  -214.45712
  Hartree  2298.84272  2805.80174  2591.02743  -186.36210  -347.89882  -178.10238
  E(xc)   -3987.76760 -3989.93860 -3988.94659    -1.05113     0.76107     0.26840
  Local    2920.13074  1780.59201  2233.96137   415.55887   795.79557   388.75013
  n-local -2670.37042 -2670.37042 -2670.37042     0.00000     0.00000     0.00000
  augment  1409.89381  1409.89381  1409.89381     0.00000     0.00000     0.00000
  Kinetic 10488.76539 10485.03630 10498.69243     2.87426    -9.74728     3.77396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.17382   -36.85996   -29.39063     2.52867    -4.83781     0.23301
  in kB     -27.82744   -26.18377   -20.87787     1.79626    -3.43658     0.16552
  external pressure =      -24.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.33 kB
  Total+kin.    -6.443      -7.698      -4.837       0.794      -2.567       2.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92874780 eV

  energy  without entropy=    -1437.87594404  energy(sigma->0) =    -1437.91114654
 
 d Force =-0.1626081E+00[-0.293E+00,-0.320E-01]  d Energy =-0.1628713E+00 0.263E-03
 d Force =-0.1432446E+01[-0.352E+01, 0.655E+00]  d Ewald  =-0.1430926E+01-0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.928748  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.530060 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5410: real time    0.6532
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4638.23       4572.42

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3472: real time   15.7650


--------------------------------------- Iteration   1002(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1092
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7511: real time    3.7516
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8789: real time    3.9499

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1970589E+00  (-0.4036636E-02)
 number of electron     896.0000302 magnetization 
 augmentation part      199.6395252 magnetization 

  free energy =  -0.143773166602E+04  energy without entropy=  -0.143768012340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1002(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0813
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6226: real time    3.6229
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7569: real time    3.7999

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6370612E-02  (-0.6936337E-02)
 number of electron     896.0000302 magnetization 
 augmentation part      199.6384207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1408  2.1408  1.7634  1.7634  1.3394  1.3394  1.0690  1.0690  1.1762  1.1416
  1.1416  0.9667  0.7373  0.7373  0.7383  0.7383  0.5747  0.5747  0.4943  0.4943
  0.5577  0.3760  0.3760  0.4412  0.4412  0.4336  0.4336  0.3272  0.3272  0.2863
  0.3090  0.3124  0.4153  0.4153  0.4344  0.4016  0.4016

  free energy =  -0.143773803663E+04  energy without entropy=  -0.143768647810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1002(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0770
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4151: real time    3.4154
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5596: real time    3.5888

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2823939E-03  (-0.3882696E-03)
 number of electron     896.0000302 magnetization 
 augmentation part      199.6375084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1478  2.1478  1.7631  1.7631  1.3823  1.3823  1.0941  1.0941  1.1681  1.1359
  1.1359  0.9629  0.7509  0.7509  0.7504  0.7504  0.6082  0.6082  0.5108  0.5108
  0.4420  0.4420  0.3050  0.3050  0.5519  0.2617  0.4492  0.4492  0.3510  0.3510
  0.4263  0.4263  0.3106  0.3372  0.3431  0.4323  0.4110  0.4110

  free energy =  -0.143773831903E+04  energy without entropy=  -0.143768684288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1002(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0760
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1228: real time    2.1230
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1951: real time    2.2243

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2568380E-04  (-0.3971582E-04)
 number of electron     896.0000302 magnetization 
 augmentation part      199.6375084 magnetization 

  free energy =  -0.143773834471E+04  energy without entropy=  -0.143768683854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17506.65530-16884.20040-17140.07813  -222.68781  -453.37020  -218.67407
  Hartree  2308.90274  2806.53806  2582.27036  -184.89459  -355.46877  -181.30900
  E(xc)   -3987.96206 -3990.01687 -3989.03073    -1.06387     0.74118     0.43610
  Local    2894.23313  1781.97746  2254.68791   408.75607   812.42926   395.59840
  n-local -2670.64458 -2670.64458 -2670.64458     0.00000     0.00000     0.00000
  augment  1409.92769  1409.92769  1409.92769     0.00000     0.00000     0.00000
  Kinetic 10489.08541 10485.38993 10499.84851     2.82764    -9.53509     3.83233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.74446   -36.66019   -28.65045     2.93744    -5.20362    -0.11624
  in kB     -27.52244   -26.04186   -20.35208     2.08663    -3.69643    -0.08257
  external pressure =      -24.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.01 kB
  Total+kin.    -5.831      -7.764      -4.430       1.200      -2.766       2.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.73834471 eV

  energy  without entropy=    -1437.68683854  energy(sigma->0) =    -1437.72117599
 
 d Force =-0.1898998E+00[-0.320E+00,-0.599E-01]  d Energy =-0.1904031E+00 0.503E-03
 d Force =-0.2364712E+01[-0.446E+01,-0.266E+00]  d Ewald  =-0.2363198E+01-0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1601


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.738345  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.339657 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5387: real time    0.6197
    FEWALD:  cpu time    0.0080: real time    0.0180

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4638.94       4568.06

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3725: real time   15.7649


--------------------------------------- Iteration   1003(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0705
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6833: real time    3.6938
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8168: real time    3.8573

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2222713E+00  (-0.4021452E-02)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6468023 magnetization 

  free energy =  -0.143751604776E+04  energy without entropy=  -0.143746435019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1003(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0739
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6353: real time    3.6357
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.8060

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6739874E-02  (-0.7280904E-02)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6436525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.1709  2.1709  1.7226  1.7226  1.3287  1.2707  1.2707  0.9897  0.9897  1.0003
  1.0003  0.8990  0.7196  0.7196  0.5405  0.5405  0.6403  0.6403  0.3631  0.3631
  0.4735  0.4735  0.4170  0.4170  0.2776  0.2776  0.4017  0.4017  0.3495  0.3495
  0.4537  0.3704  0.4127  0.4127  0.4202

  free energy =  -0.143752278764E+04  energy without entropy=  -0.143747119352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1003(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0841
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.3420: real time    3.3423
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.4753: real time    3.5231

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2918932E-03  (-0.3920913E-03)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6450143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.1738  2.1738  1.7452  1.7452  1.3560  1.2665  1.2665  0.9865  0.9865  1.0421
  1.0421  0.8842  0.7165  0.7165  0.5613  0.5613  0.6489  0.6489  0.3570  0.3570
  0.5322  0.5322  0.4139  0.4139  0.3027  0.3027  0.4311  0.4311  0.3259  0.3259
  0.4272  0.4272  0.3888  0.3888  0.4114  0.4114

  free energy =  -0.143752307953E+04  energy without entropy=  -0.143747159874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1003(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.0865
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1336: real time    2.1339
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2216: real time    2.2475

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2102155E-04  (-0.4103649E-04)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6450143 magnetization 

  free energy =  -0.143752310055E+04  energy without entropy=  -0.143747160142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5613: real time    0.5614
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17488.97308-16887.09949-17151.56720  -215.42395  -461.73240  -222.16553
  Hartree  2319.95474  2806.69999  2573.78539  -182.63374  -362.69884  -184.18419
  E(xc)   -3988.19261 -3990.11287 -3989.12495    -1.07541     0.71087     0.59408
  Local    2866.08800  1784.84028  2274.66127   399.72653   827.62555   401.44388
  n-local -2670.97991 -2670.97991 -2670.97991     0.00000     0.00000     0.00000
  augment  1409.97621  1409.97621  1409.97621     0.00000     0.00000     0.00000
  Kinetic 10489.59384 10486.03564 10500.94610     2.74804    -9.34567     3.85986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.16429   -36.27163   -27.93456     3.34147    -5.44049    -0.45191
  in kB     -27.11032   -25.76585   -19.84354     2.37364    -3.86470    -0.32101
  external pressure =      -24.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -5.62 kB
  Total+kin.    -5.119      -7.711      -4.017       1.596      -2.883       2.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.52310055 eV

  energy  without entropy=    -1437.47160142  energy(sigma->0) =    -1437.50593417
 
 d Force =-0.2148565E+00[-0.345E+00,-0.850E-01]  d Energy =-0.2152442E+00 0.388E-03
 d Force =-0.3295738E+01[-0.540E+01,-0.119E+01]  d Ewald  =-0.3294214E+01-0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1237


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.523101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.124413 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5379: real time    0.6082
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4635.84       4566.52

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2454: real time   15.5938


--------------------------------------- Iteration   1004(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0717
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7307: real time    3.7310
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.8943

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2439406E+00  (-0.3516065E-02)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6544542 magnetization 

  free energy =  -0.143727913888E+04  energy without entropy=  -0.143722644215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1004(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0857
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6490: real time    3.6494
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8330

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5880425E-02  (-0.6441384E-02)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6507054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1532  2.1532  1.8740  1.8740  1.3200  1.2731  1.2731  0.9981  0.9981  1.0508
  1.0508  0.9118  0.7970  0.7970  0.6995  0.6995  0.5585  0.5585  0.6374  0.6374
  0.3807  0.3807  0.4170  0.4170  0.4638  0.4638  0.2848  0.2848  0.4139  0.4139
  0.4280  0.4280  0.4226  0.3924  0.3924  0.3417  0.3417  0.3437

  free energy =  -0.143728501931E+04  energy without entropy=  -0.143723210611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1004(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0802
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.2869: real time    3.2875
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4330: real time    3.4638

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2450463E-03  (-0.3467765E-03)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6517987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1688  2.1688  1.8560  1.8560  1.4490  1.2574  1.2574  1.0306  1.0306  1.0481
  1.0481  0.9016  0.9016  0.9038  0.6939  0.6939  0.5626  0.5626  0.6259  0.6259
  0.3748  0.3748  0.4279  0.4279  0.4525  0.4525  0.2976  0.2976  0.4514  0.4514
  0.4307  0.4307  0.3261  0.3261  0.4244  0.4113  0.4113  0.3678  0.3678

  free energy =  -0.143728526436E+04  energy without entropy=  -0.143723243583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1004(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0718
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.0744: real time    2.0748
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1388: real time    2.1742

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2756987E-04  (-0.3857546E-04)
 number of electron     896.0000347 magnetization 
 augmentation part      199.6517987 magnetization 

  free energy =  -0.143728529193E+04  energy without entropy=  -0.143723241116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5567: real time    0.5571
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17470.20299-16890.86293-17162.36482  -206.80688  -468.76045  -225.01846
  Hartree  2331.59069  2806.78300  2566.19469  -179.76328  -369.43360  -186.89818
  E(xc)   -3988.45641 -3990.23114 -3989.23165    -1.08772     0.66791     0.73848
  Local    2836.43660  1788.68934  2293.19141   388.76277   841.16174   406.60267
  n-local -2671.32118 -2671.32118 -2671.32118     0.00000     0.00000     0.00000
  augment  1410.03551  1410.03551  1410.03551     0.00000     0.00000     0.00000
  Kinetic 10490.22304 10486.91239 10501.92247     2.66786    -9.19013     3.85180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.32622   -35.62647   -27.20506     3.77277    -5.55452    -0.72370
  in kB     -26.51498   -25.30756   -19.32534     2.68002    -3.94570    -0.51409
  external pressure =      -23.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -5.10 kB
  Total+kin.    -4.235      -7.488      -3.569       2.001      -2.922       2.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.28529193 eV

  energy  without entropy=    -1437.23241116  energy(sigma->0) =    -1437.26766500
 
 d Force =-0.2375045E+00[-0.367E+00,-0.108E+00]  d Energy =-0.2378086E+00 0.304E-03
 d Force =-0.4211355E+01[-0.633E+01,-0.210E+01]  d Ewald  =-0.4209829E+01-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1419


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.285292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.886605 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5424: real time    0.6367
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4635.70       4563.14

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.1837: real time   15.5530


--------------------------------------- Iteration   1005(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0768
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6678: real time    3.6683
       DOS:  cpu time    0.0021: real time    0.0058
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8386

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2645140E+00  (-0.3893500E-02)
 number of electron     896.0000281 magnetization 
 augmentation part      199.6629112 magnetization 

  free energy =  -0.143702075035E+04  energy without entropy=  -0.143696490738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1005(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0664
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6482: real time    3.6486
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7874: real time    3.8115

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6713778E-02  (-0.7304479E-02)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6584915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.1995  2.0798  1.8383  1.8383  1.0886  1.0886  1.1026  1.1026  1.1321  1.1321
  0.9041  0.9041  0.9750  0.6429  0.6429  0.5573  0.5573  0.6539  0.3886  0.3886
  0.5821  0.4661  0.4661  0.2880  0.2880  0.2847  0.4778  0.4778  0.4156  0.4156
  0.4565  0.4017  0.4017  0.3630  0.3743  0.3743

  free energy =  -0.143702746412E+04  energy without entropy=  -0.143697198368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1005(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0680
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3785: real time    3.3790
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5192: real time    3.5422

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2930926E-03  (-0.4038304E-03)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6599338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1996  2.1130  1.8586  1.8586  1.2629  1.1809  1.1809  1.1280  1.1280  0.9907
  0.9907  0.9081  0.9081  0.7062  0.7062  0.5317  0.5317  0.6368  0.3899  0.3899
  0.5157  0.5157  0.2963  0.2963  0.2817  0.5053  0.5053  0.4237  0.4237  0.5215
  0.4019  0.4019  0.3897  0.3897  0.4217  0.3667  0.3667

  free energy =  -0.143702775722E+04  energy without entropy=  -0.143697223124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1005(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0733
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1512: real time    2.1514
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2256: real time    2.2528

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2892372E-04  (-0.4829586E-04)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6599338 magnetization 

  free energy =  -0.143702778614E+04  energy without entropy=  -0.143697232131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17450.56751-16895.40352-17172.36605  -196.95472  -474.40554  -227.32459
  Hartree  2343.97476  2806.15411  2559.08300  -176.18655  -375.56396  -189.44177
  E(xc)   -3988.75499 -3990.37555 -3989.35482    -1.10076     0.61220     0.86672
  Local    2805.17784  1793.98338  2310.47937   375.86196   852.87165   411.12038
  n-local -2671.67314 -2671.67314 -2671.67314     0.00000     0.00000     0.00000
  augment  1410.06937  1410.06937  1410.06937     0.00000     0.00000     0.00000
  Kinetic 10490.98541 10488.00369 10502.81023     2.57583    -9.05710     3.78901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.41973   -34.87313   -26.58352     4.19576    -5.54275    -0.99026
  in kB     -25.87105   -24.77241   -18.88382     2.98049    -3.93734    -0.70344
  external pressure =      -23.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.56 kB
  Total+kin.    -3.317      -7.200      -3.169       2.388      -2.881       2.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02778614 eV

  energy  without entropy=    -1436.97232131  energy(sigma->0) =    -1437.00929786
 
 d Force =-0.2572375E+00[-0.386E+00,-0.128E+00]  d Energy =-0.2575058E+00 0.268E-03
 d Force =-0.5095007E+01[-0.721E+01,-0.298E+01]  d Ewald  =-0.5093546E+01-0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.027786  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.629099 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5367: real time    0.6054
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4634.86       4565.95

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2958: real time   15.6135


--------------------------------------- Iteration   1006(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0814
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6833: real time    3.6836
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8131: real time    3.8547

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.2819876E+00  (-0.4457545E-02)
 number of electron     896.0000184 magnetization 
 augmentation part      199.6692355 magnetization 

  free energy =  -0.143674576962E+04  energy without entropy=  -0.143668712439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1006(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6697: real time    3.6702
       DOS:  cpu time    0.0020: real time    0.7046
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8007: real time    4.5360

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7696723E-02  (-0.8293355E-02)
 number of electron     896.0000184 magnetization 
 augmentation part      199.6665338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1924  2.0533  1.9456  1.9456  1.3263  1.3263  1.2042  1.2042  1.1634  1.1634
  0.8960  0.8960  0.7030  0.7030  0.7617  0.7617  0.6947  0.6947  0.6227  0.6227
  0.4860  0.4860  0.3840  0.3840  0.3047  0.3047  0.5097  0.4654  0.4654  0.4186
  0.4186  0.4318  0.4318  0.3017  0.3017  0.3645  0.3645  0.4099  0.3765

  free energy =  -0.143675346634E+04  energy without entropy=  -0.143669467938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1006(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.4743
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3472: real time    3.3475
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0612
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4962: real time    3.9198

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3366689E-03  (-0.4762284E-03)
 number of electron     896.0000184 magnetization 
 augmentation part      199.6673893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.2640  2.1767  1.7523  1.5946  1.5946  1.3103  1.1672  1.1672  0.9658  0.9658
  0.7364  0.7364  0.7033  0.7033  0.7369  0.6254  0.6254  0.6495  0.5044  0.5044
  0.3941  0.3941  0.4481  0.4481  0.3781  0.3781  0.2844  0.3151  0.3151  0.4587
  0.4330  0.3710  0.3710  0.3430  0.3736

  free energy =  -0.143675380301E+04  energy without entropy=  -0.143669507935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1006(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2340: real time    2.2342
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3022: real time    2.3293

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3363370E-04  (-0.5792408E-04)
 number of electron     896.0000184 magnetization 
 augmentation part      199.6673893 magnetization 

  free energy =  -0.143675383664E+04  energy without entropy=  -0.143669511729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0358: real time    0.0357
    FORNL :  cpu time    0.5554: real time    0.5556
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17430.29208-16900.62988-17181.48556  -185.99118  -478.64693  -229.17494
  Hartree  2356.62725  2805.13475  2552.81887  -172.00005  -381.39011  -191.72422
  E(xc)   -3989.08965 -3990.54982 -3989.49120    -1.11940     0.54165     0.97974
  Local    2773.02272  1800.29904  2326.08623   361.20257   863.00911   415.04149
  n-local -2672.03862 -2672.03862 -2672.03862     0.00000     0.00000     0.00000
  augment  1410.08309  1410.08309  1410.08309     0.00000     0.00000     0.00000
  Kinetic 10491.90035 10489.28028 10503.56525     2.50673    -8.94665     3.65100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.41842   -34.05264   -26.09341     4.59866    -5.43294    -1.22693
  in kB     -25.15976   -24.18958   -18.53567     3.26670    -3.85933    -0.87156
  external pressure =      -22.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.02 kB
  Total+kin.    -2.353      -6.871      -2.832       2.747      -2.780       2.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.75383664 eV

  energy  without entropy=    -1436.69511729  energy(sigma->0) =    -1436.73426352
 
 d Force =-0.2737748E+00[-0.402E+00,-0.145E+00]  d Energy =-0.2739495E+00 0.175E-03
 d Force =-0.5931330E+01[-0.805E+01,-0.381E+01]  d Ewald  =-0.5929908E+01-0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.753837  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.355149 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5446: real time    0.7657
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4632.47       4570.31

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4374: real time   16.9816


--------------------------------------- Iteration   1007(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0926
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7388: real time    3.7391
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8695: real time    3.9226

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2963609E+00  (-0.5302992E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6774016 magnetization 

  free energy =  -0.143645744209E+04  energy without entropy=  -0.143639550996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1007(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0799
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6996: real time    3.6999
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8290: real time    3.8731

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8892384E-02  (-0.9548191E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6747769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.2590  2.1996  1.7766  1.5128  1.5128  1.5029  1.1824  1.1824  1.0749  1.0749
  0.8539  0.8539  0.7781  0.7295  0.7295  0.6334  0.6334  0.5608  0.5608  0.5990
  0.4338  0.4338  0.4033  0.4033  0.2749  0.2749  0.3006  0.3006  0.4106  0.4106
  0.4746  0.4746  0.3220  0.4130  0.4130  0.4190  0.3679

  free energy =  -0.143646633448E+04  energy without entropy=  -0.143640455814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1007(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3924: real time    3.3927
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5220: real time    3.5566

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4349436E-03  (-0.5335799E-03)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6738538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.2443  2.2443  1.7763  1.5140  1.5140  1.5098  1.1687  1.1687  1.0878  1.0878
  0.9159  0.9159  0.7557  0.7269  0.7269  0.5753  0.5753  0.6412  0.6412  0.6557
  0.4981  0.4981  0.4258  0.4258  0.2336  0.2880  0.2880  0.3584  0.3584  0.4483
  0.4483  0.4835  0.3323  0.3323  0.4042  0.4042  0.4108  0.3929

  free energy =  -0.143646676942E+04  energy without entropy=  -0.143640507229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1007(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0841
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1843: real time    2.1845
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2495: real time    2.2967

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3705739E-04  (-0.5948854E-04)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6738538 magnetization 

  free energy =  -0.143646680648E+04  energy without entropy=  -0.143640509730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0690: real time    0.0690
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0642: real time    0.0650
    FORHAR:  cpu time    0.0403: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0019
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17409.60222-16906.44720-17189.65548  -174.04259  -481.49326  -230.65188
  Hartree  2369.46674  2803.79158  2547.30282  -167.40242  -386.43799  -193.90708
  E(xc)   -3989.44855 -3990.75038 -3989.64473    -1.14271     0.45760     1.08122
  Local    2740.25702  1807.52124  2340.01983   345.16242   871.10116   418.64351
  n-local -2672.39720 -2672.39720 -2672.39720     0.00000     0.00000     0.00000
  augment  1410.08469  1410.08469  1410.08469     0.00000     0.00000     0.00000
  Kinetic 10492.93374 10490.70215 10504.26857     2.47306    -8.83465     3.43091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.33727   -33.12662   -25.65298     5.04776    -5.20713    -1.40331
  in kB     -24.39176   -23.53176   -18.22281     3.58572    -3.69893    -0.99686
  external pressure =      -22.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -3.44 kB
  Total+kin.    -1.356      -6.474      -2.498       3.123      -2.606       2.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46680648 eV

  energy  without entropy=    -1436.40509730  energy(sigma->0) =    -1436.44623675
 
 d Force =-0.2866755E+00[-0.414E+00,-0.159E+00]  d Energy =-0.2870302E+00 0.355E-03
 d Force =-0.6704066E+01[-0.882E+01,-0.458E+01]  d Ewald  =-0.6702727E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1478


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.466806  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.068119 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5395: real time    0.6161
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4632.05       4574.67

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4958: real time   16.0013


--------------------------------------- Iteration   1008(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0791
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7276: real time    3.7279
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0600: real time    0.0609
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.8982

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3043206E+00  (-0.4621462E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.6837603 magnetization 

  free energy =  -0.143616244879E+04  energy without entropy=  -0.143609858776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1008(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0705
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6819: real time    3.6822
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8221: real time    3.8467

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7649475E-02  (-0.8261769E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.6837313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.2765  2.1972  1.7414  1.4811  1.4811  1.3734  1.3734  1.1328  1.1328  0.9485
  0.9485  0.7119  0.7119  0.7043  0.7043  0.7193  0.5314  0.5314  0.5043  0.5043
  0.4229  0.4229  0.5189  0.2689  0.2689  0.4357  0.4357  0.3367  0.3367  0.3221
  0.3221  0.4178  0.3744  0.3744  0.3811

  free energy =  -0.143617009827E+04  energy without entropy=  -0.143610609650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1008(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0652: real time    0.1243
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.4293: real time    3.4297
       DOS:  cpu time    0.0023: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time    3.5887: real time    3.6552

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3504517E-03  (-0.4768233E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.6830649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.2823  2.1971  1.7604  1.5223  1.5223  1.5022  1.2221  1.1356  1.1356  0.9809
  0.9809  0.7433  0.7433  0.7263  0.7263  0.5878  0.5878  0.5274  0.5274  0.5918
  0.5918  0.4181  0.4181  0.2753  0.2753  0.3048  0.3048  0.4596  0.4252  0.4252
  0.3550  0.3550  0.3766  0.3766  0.4090  0.3833

  free energy =  -0.143617044872E+04  energy without entropy=  -0.143610662441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1008(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0786
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2850: real time    2.2852
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3477: real time    2.3917

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4843417E-04  (-0.5891965E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.6830649 magnetization 

  free energy =  -0.143617049715E+04  energy without entropy=  -0.143610661078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17388.71902-16912.76149-17196.82974  -161.23572  -482.98177  -231.82542
  Hartree  2382.68312  2802.39284  2542.51231  -162.37612  -391.12322  -196.14296
  E(xc)   -3989.81727 -3990.96593 -3989.80546    -1.17494     0.36250     1.16579
  Local    2707.04576  1815.39298  2352.36146   327.80271   877.60597   422.16021
  n-local -2672.76444 -2672.76444 -2672.76444     0.00000     0.00000     0.00000
  augment  1410.10537  1410.10537  1410.10537     0.00000     0.00000     0.00000
  Kinetic 10494.08207 10492.21049 10504.93541     2.50535    -8.72632     3.15170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.01589   -32.02167   -25.11658     5.52129    -4.86284    -1.49069
  in kB     -23.45311   -22.74685   -17.84177     3.92209    -3.45436    -1.05892
  external pressure =      -21.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.74 kB
  Total+kin.    -0.217      -5.951      -2.062       3.498      -2.357       2.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.17049715 eV

  energy  without entropy=    -1436.10661078  energy(sigma->0) =    -1436.14920169
 
 d Force =-0.2959109E+00[-0.423E+00,-0.169E+00]  d Energy =-0.2963093E+00 0.398E-03
 d Force =-0.7395823E+01[-0.951E+01,-0.528E+01]  d Ewald  =-0.7394590E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.170497  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.771810 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5443: real time    0.6295
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4630.78       4572.42

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5841: real time   15.9647


--------------------------------------- Iteration   1009(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0964
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7504: real time    3.7507
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    3.8792: real time    3.9403

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3105655E+00  (-0.5052749E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6958460 magnetization 

  free energy =  -0.143585988325E+04  energy without entropy=  -0.143579503575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1009(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0731
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6753: real time    3.6757
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8162: real time    3.8451

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8130845E-02  (-0.8746821E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6916247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2769  2.2445  1.8400  1.6705  1.4584  1.4584  1.1668  1.1668  1.2012  1.0527
  1.0527  0.8403  0.8403  0.7689  0.7689  0.6566  0.6566  0.5342  0.5342  0.5983
  0.5983  0.4297  0.4297  0.2840  0.2840  0.3063  0.3063  0.4236  0.4236  0.4823
  0.4823  0.3159  0.3219  0.3916  0.3916  0.3876  0.3876  0.3817

  free energy =  -0.143586801409E+04  energy without entropy=  -0.143580338099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1009(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1069
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4630: real time    3.4633
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5942: real time    3.6634

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3540727E-03  (-0.4868535E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6932077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.2777  2.2640  1.8365  1.8365  1.4076  1.4076  1.2537  1.1500  1.1500  1.1493
  1.1493  0.8412  0.8412  0.7663  0.7663  0.6592  0.6592  0.7291  0.4983  0.4983
  0.5299  0.5299  0.5587  0.2793  0.2793  0.4029  0.4029  0.3706  0.3706  0.2904
  0.4223  0.4223  0.4483  0.4483  0.3096  0.3159  0.3858  0.3858  0.3826

  free energy =  -0.143586836817E+04  energy without entropy=  -0.143580373972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1009(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0840
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1938: real time    2.1946
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2575: real time    2.3069

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3112970E-04  (-0.5373846E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6932077 magnetization 

  free energy =  -0.143586839930E+04  energy without entropy=  -0.143580381780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.85923-16919.48110-17202.98155  -147.69594  -483.17679  -232.74907
  Hartree  2395.84767  2800.00179  2538.57626  -156.95806  -395.04056  -198.04364
  E(xc)   -3990.19091 -3991.19652 -3989.97156    -1.21250     0.25783     1.23678
  Local    2673.92516  1824.71548  2362.84490   309.30896   882.15634   425.25290
  n-local -2673.19545 -2673.19545 -2673.19545     0.00000     0.00000     0.00000
  augment  1410.14186  1410.14186  1410.14186     0.00000     0.00000     0.00000
  Kinetic 10495.36758 10493.78228 10505.62841     2.60432    -8.60649     2.82078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.59480   -30.86313   -24.58861     6.04678    -4.40967    -1.48225
  in kB     -22.44363   -21.92388   -17.46672     4.29538    -3.13245    -1.05293
  external pressure =      -20.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.01 kB
  Total+kin.     0.958      -5.388      -1.598       3.892      -2.040       2.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86839930 eV

  energy  without entropy=    -1435.80381780  energy(sigma->0) =    -1435.84687213
 
 d Force =-0.3017455E+00[-0.429E+00,-0.175E+00]  d Energy =-0.3020979E+00 0.352E-03
 d Force =-0.7989442E+01[-0.101E+02,-0.588E+01]  d Ewald  =-0.7988335E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1223


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.868399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.469712 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5371: real time    0.6518
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4631.77       4571.30

    ORTHCH:  cpu time    0.2506: real time    0.2506
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5105: real time   15.9285


--------------------------------------- Iteration   1010(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0817
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7462: real time    3.7466
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0604
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8761: real time    3.9187

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3126353E+00  (-0.5386691E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7055248 magnetization 

  free energy =  -0.143555573290E+04  energy without entropy=  -0.143549164798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1010(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1094
    SETDIJ:  cpu time    0.0240: real time    0.0250
     EDDAV:  cpu time    3.6176: real time    3.6180
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0672
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7924: real time    3.8287

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8367574E-02  (-0.9009926E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7029259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.2530  2.1343  1.8647  1.5258  1.2388  1.2388  1.1967  1.1967  1.1324  0.8777
  0.8777  0.7750  0.5942  0.5942  0.6931  0.6931  0.6757  0.6757  0.4866  0.4866
  0.5752  0.5426  0.4232  0.4232  0.3226  0.3226  0.3954  0.3954  0.3144  0.3144
  0.3329  0.3329  0.3407  0.3653  0.4093  0.4007

  free energy =  -0.143556410047E+04  energy without entropy=  -0.143550002761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1010(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0912
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3670: real time    3.3684
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5217: real time    3.5553

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3692723E-03  (-0.5126268E-03)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7039505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.1902  2.1902  1.8662  1.5435  1.2398  1.2398  1.2503  1.2503  1.0424  0.8803
  0.8803  0.8225  0.8225  0.6033  0.6033  0.6668  0.6668  0.7351  0.4099  0.4099
  0.4570  0.4570  0.5563  0.5130  0.5130  0.3214  0.3214  0.4529  0.3757  0.3757
  0.3135  0.3135  0.3354  0.3354  0.3261  0.3743  0.4151

  free energy =  -0.143556446974E+04  energy without entropy=  -0.143550058912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1010(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0822
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    2.2025: real time    2.2028
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2768: real time    2.3116

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3847296E-04  (-0.5690635E-04)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7039505 magnetization 

  free energy =  -0.143556450822E+04  energy without entropy=  -0.143550048635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17347.23100-16926.52027-17208.10599  -133.54591  -482.16717  -233.45748
  Hartree  2409.17072  2797.68091  2535.44378  -151.17692  -398.45223  -200.01442
  E(xc)   -3990.56190 -3991.43953 -3990.15236    -1.25383     0.13949     1.29164
  Local    2640.98388  1834.42807  2371.56403   289.84277   885.03428   428.38593
  n-local -2673.67184 -2673.67184 -2673.67184     0.00000     0.00000     0.00000
  augment  1410.18973  1410.18973  1410.18973     0.00000     0.00000     0.00000
  Kinetic 10496.72999 10495.35629 10506.42296     2.76345    -8.45941     2.47428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.02190   -29.60814   -23.94116     6.62956    -3.90504    -1.32004
  in kB     -21.32631   -21.03238   -17.00680     4.70936    -2.77398    -0.93770
  external pressure =      -19.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -1.19 kB
  Total+kin.     2.203      -4.750      -1.014       4.307      -1.694       2.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.56450822 eV

  energy  without entropy=    -1435.50048635  energy(sigma->0) =    -1435.54316760
 
 d Force =-0.3037607E+00[-0.430E+00,-0.177E+00]  d Energy =-0.3038911E+00 0.130E-03
 d Force =-0.8465305E+01[-0.106E+02,-0.637E+01]  d Ewald  =-0.8464365E+01-0.940E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1549


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.564508  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.165821 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5369: real time    0.6439
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4631.91       4571.44

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4355: real time   15.8145


--------------------------------------- Iteration   1011(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.1004
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7828: real time    3.7832
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9138: real time    3.9746

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3115216E+00  (-0.5748616E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7187465 magnetization 

  free energy =  -0.143525294819E+04  energy without entropy=  -0.143519111930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1011(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1082
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6652: real time    3.6655
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8372: real time    3.8688

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9200610E-02  (-0.9852077E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7144045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.2587  1.9663  1.7979  1.6867  1.3749  1.3749  1.3129  1.3129  1.0046  1.0046
  0.8910  0.8910  0.8910  0.7134  0.5209  0.5209  0.6349  0.6349  0.6262  0.6262
  0.5973  0.5973  0.4623  0.4623  0.3952  0.3952  0.2732  0.2732  0.3124  0.3124
  0.4448  0.4300  0.4300  0.3780  0.3780  0.3398  0.3398  0.3815  0.3815

  free energy =  -0.143526214880E+04  energy without entropy=  -0.143520047578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1011(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0765
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4797: real time    3.4800
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6161: real time    3.6501

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3866658E-03  (-0.5897434E-03)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7158152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.1323  2.1323  1.7094  1.7094  1.3711  1.3711  1.0406  1.0406  1.0543  0.9837
  0.9837  0.7527  0.7527  0.5866  0.5866  0.6248  0.6248  0.5314  0.5314  0.4801
  0.4801  0.3274  0.3274  0.2532  0.3856  0.3856  0.3342  0.3342  0.4399  0.4399
  0.4499  0.3536  0.3921  0.3921  0.3752

  free energy =  -0.143526253546E+04  energy without entropy=  -0.143520073431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1011(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0714
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3530: real time    2.3532
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4179: real time    2.4530

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3770354E-04  (-0.7230554E-04)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7158152 magnetization 

  free energy =  -0.143526257317E+04  energy without entropy=  -0.143520088776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.03356-16933.79886-17212.21640  -118.90450  -480.06630  -233.96668
  Hartree  2422.46940  2794.73655  2533.02265  -144.95014  -401.31113  -201.54046
  E(xc)   -3990.94382 -3991.71199 -3990.36820    -1.29573     0.01076     1.33022
  Local    2608.51250  1845.09255  2378.47671   269.43483   886.30194   431.03178
  n-local -2674.17307 -2674.17307 -2674.17307     0.00000     0.00000     0.00000
  augment  1410.20868  1410.20868  1410.20868     0.00000     0.00000     0.00000
  Kinetic 10498.10584 10496.82392 10507.29322     2.96810    -8.29482     2.13091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.48551   -28.45370   -23.38790     7.25255    -3.35955    -1.01422
  in kB     -20.23491   -20.21232   -16.61379     5.15191    -2.38649    -0.72046
  external pressure =      -19.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -0.42 kB
  Total+kin.     3.380      -4.171      -0.465       4.731      -1.328       2.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26257317 eV

  energy  without entropy=    -1435.20088776  energy(sigma->0) =    -1435.24201136
 
 d Force =-0.3017825E+00[-0.428E+00,-0.176E+00]  d Energy =-0.3019351E+00 0.153E-03
 d Force =-0.8809018E+01[-0.109E+02,-0.673E+01]  d Ewald  =-0.8808261E+01-0.757E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1429


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.262573  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.863886 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5370: real time    0.6891
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4632.75       4573.12

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7568: real time   16.2095


--------------------------------------- Iteration   1012(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0861
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8454: real time    3.8457
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.9740: real time    4.0232

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.3061389E+00  (-0.5516643E-02)
 number of electron     896.0000219 magnetization 
 augmentation part      199.7271125 magnetization 

  free energy =  -0.143495639661E+04  energy without entropy=  -0.143489794392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1012(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.1179
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6638: real time    3.6640
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8760

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8901332E-02  (-0.9554318E-02)
 number of electron     896.0000219 magnetization 
 augmentation part      199.7238238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.1653  2.0504  1.7424  1.7424  1.3078  1.3078  1.3099  1.3099  1.1424  0.9864
  0.9864  0.8090  0.8090  0.6418  0.6418  0.6294  0.6211  0.5257  0.5257  0.4912
  0.4912  0.3480  0.3480  0.2518  0.4815  0.4815  0.3204  0.3204  0.3829  0.3829
  0.4333  0.4333  0.3861  0.3861  0.3942  0.3521  0.3661

  free energy =  -0.143496529794E+04  energy without entropy=  -0.143490704637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1012(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0683
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4531: real time    3.4534
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5835: real time    3.6163

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4032385E-03  (-0.5303383E-03)
 number of electron     896.0000219 magnetization 
 augmentation part      199.7257069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.1378  2.1378  1.7079  1.7079  1.3740  1.3740  1.3163  1.2401  1.2401  0.9661
  0.9661  0.8230  0.8230  0.6421  0.6421  0.6952  0.6952  0.4941  0.4941  0.5117
  0.5117  0.3535  0.3535  0.4075  0.4075  0.2540  0.4694  0.4694  0.3251  0.3251
  0.3906  0.3906  0.4300  0.4300  0.3895  0.3732  0.3677  0.3677

  free energy =  -0.143496570118E+04  energy without entropy=  -0.143490744518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1012(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.1122
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2195: real time    2.2200
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2860: real time    2.3603

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2984113E-04  (-0.5745755E-04)
 number of electron     896.0000219 magnetization 
 augmentation part      199.7257069 magnetization 

  free energy =  -0.143496573102E+04  energy without entropy=  -0.143490748264E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0622: real time    0.0623
    FORHAR:  cpu time    0.0406: real time    0.0440
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17307.45442-16941.24539-17215.34482  -103.88630  -477.00479  -234.27376
  Hartree  2435.02492  2791.55463  2531.31983  -138.45846  -403.55052  -203.44192
  E(xc)   -3991.31663 -3991.99980 -3990.60767    -1.33699    -0.11188     1.34752
  Local    2577.37239  1856.16443  2383.56482   248.36795   886.05213   434.00323
  n-local -2674.75018 -2674.75018 -2674.75018     0.00000     0.00000     0.00000
  augment  1410.21003  1410.21003  1410.21003     0.00000     0.00000     0.00000
  Kinetic 10499.54739 10498.24163 10508.39272     3.18411    -8.16711     1.81278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.99798   -27.45614   -22.84675     7.87031    -2.78218    -0.55215
  in kB     -19.17823   -19.50370   -16.22938     5.59074    -1.97634    -0.39222
  external pressure =      -18.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      0.30 kB
  Total+kin.     4.475      -3.686       0.107       5.132      -0.948       2.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.96573102 eV

  energy  without entropy=    -1434.90748264  energy(sigma->0) =    -1434.94631489
 
 d Force =-0.2966683E+00[-0.423E+00,-0.171E+00]  d Energy =-0.2968421E+00 0.174E-03
 d Force =-0.9004908E+01[-0.111E+02,-0.695E+01]  d Ewald  =-0.9004355E+01-0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.965731  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.567044 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5355: real time    0.7031
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4633.45       4572.28

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6007: real time   16.1652


--------------------------------------- Iteration   1013(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1050
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8484: real time    3.8487
       DOS:  cpu time    0.0019: real time    0.0109
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9748: real time    4.0530

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2982643E+00  (-0.5601876E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7399461 magnetization 

  free energy =  -0.143466743686E+04  energy without entropy=  -0.143461406557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1013(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0901
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6464: real time    3.6467
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7907: real time    3.8317

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8769814E-02  (-0.9534982E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7375228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.1279  2.1279  1.8542  1.6148  1.4047  1.4047  1.1252  1.1252  1.1267  0.9862
  0.7811  0.7811  0.6614  0.6614  0.6615  0.6615  0.5199  0.5199  0.5666  0.5271
  0.5271  0.4572  0.4572  0.3446  0.3446  0.4295  0.4295  0.2728  0.3170  0.3170
  0.3617  0.3617  0.3548  0.3548  0.3947

  free energy =  -0.143467620667E+04  energy without entropy=  -0.143462281856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1013(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0747
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    3.4533: real time    3.4537
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5808: real time    3.6228

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3904823E-03  (-0.6002241E-03)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7378277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.1212  2.1212  1.8982  1.6213  1.4535  1.4535  1.1649  1.1037  1.1037  0.9966
  0.7998  0.7998  0.7028  0.7028  0.5690  0.5690  0.6401  0.6401  0.4975  0.4975
  0.5326  0.3227  0.3227  0.4860  0.4860  0.4548  0.4548  0.2728  0.3127  0.3127
  0.4019  0.4019  0.3736  0.3736  0.3597  0.3597

  free energy =  -0.143467659716E+04  energy without entropy=  -0.143462323077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1013(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0800
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3197: real time    2.3199
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4006: real time    2.4299

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2729204E-04  (-0.7530435E-04)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7378277 magnetization 

  free energy =  -0.143467662445E+04  energy without entropy=  -0.143462338256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.67022-16948.79819-17217.53694   -88.60362  -473.12597  -234.36260
  Hartree  2447.28267  2787.92122  2530.47876  -131.80240  -405.14232  -204.91666
  E(xc)   -3991.67647 -3992.29733 -3990.87234    -1.37169    -0.23512     1.34757
  Local    2547.47134  1868.01239  2386.84067   226.91156   884.37167   436.45906
  n-local -2675.39457 -2675.39457 -2675.39457     0.00000     0.00000     0.00000
  augment  1410.22321  1410.22321  1410.22321     0.00000     0.00000     0.00000
  Kinetic 10500.99424 10499.50536 10509.65248     3.38077    -8.06461     1.52024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.40128   -26.45940   -22.24021     8.51461    -2.19635     0.04761
  in kB     -18.04400   -18.79565   -15.79851     6.04842    -1.56019     0.03382
  external pressure =      -17.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      1.06 kB
  Total+kin.     5.599      -3.179       0.755       5.534      -0.569       2.958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.67662445 eV

  energy  without entropy=    -1434.62338256  energy(sigma->0) =    -1434.65887715
 
 d Force =-0.2890440E+00[-0.415E+00,-0.163E+00]  d Energy =-0.2891066E+00 0.626E-04
 d Force =-0.9039704E+01[-0.111E+02,-0.700E+01]  d Ewald  =-0.9039392E+01-0.312E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.676624  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.277937 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5271: real time    0.5975
    FEWALD:  cpu time    0.0084: real time    0.0088

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4628.95       4575.66

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6857: real time   16.0462


--------------------------------------- Iteration   1014(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0818
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7920: real time    3.7928
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9215: real time    3.9649

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2895819E+00  (-0.6394302E-02)
 number of electron     896.0000513 magnetization 
 augmentation part      199.7542506 magnetization 

  free energy =  -0.143438701530E+04  energy without entropy=  -0.143433915195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1014(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0656
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6314: real time    3.6317
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.7918

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9763958E-02  (-0.1043910E-01)
 number of electron     896.0000513 magnetization 
 augmentation part      199.7492680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1841  2.1841  2.0051  1.8266  1.3711  1.3711  1.3312  1.1469  1.1469  1.0557
  0.7776  0.7776  0.7881  0.7881  0.7252  0.7252  0.5811  0.5811  0.5220  0.5220
  0.5901  0.5901  0.3427  0.3427  0.2544  0.3107  0.3107  0.4342  0.4342  0.3799
  0.3799  0.4621  0.4621  0.3840  0.3840  0.3548  0.3548  0.3823

  free energy =  -0.143439677926E+04  energy without entropy=  -0.143434894008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1014(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0648
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5279: real time    3.5285
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6579: real time    3.6889

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4931194E-03  (-0.6349005E-03)
 number of electron     896.0000513 magnetization 
 augmentation part      199.7513091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.2008  2.2008  2.0029  1.8234  1.3696  1.3696  1.2689  1.2689  1.1099  1.1099
  0.7780  0.7780  0.8218  0.8218  0.7369  0.7369  0.6508  0.5008  0.5008  0.5413
  0.5413  0.4301  0.4301  0.4915  0.4915  0.5252  0.2637  0.3082  0.3082  0.3743
  0.3743  0.3841  0.3841  0.4531  0.3888  0.3888  0.4124  0.3527  0.3527

  free energy =  -0.143439727238E+04  energy without entropy=  -0.143434976348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1014(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0934
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2844: real time    2.2846
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3720: real time    2.4059

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4595047E-04  (-0.7145908E-04)
 number of electron     896.0000513 magnetization 
 augmentation part      199.7513091 magnetization 

  free energy =  -0.143439731833E+04  energy without entropy=  -0.143434963319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.84565-16956.40843-17218.85055   -73.16609  -468.58205  -234.20345
  Hartree  2459.50270  2783.86618  2530.43713  -124.86791  -406.18537  -205.97950
  E(xc)   -3992.01558 -3992.60481 -3991.15703    -1.39223    -0.35155     1.33204
  Local    2518.68503  1880.54471  2388.47044   205.07097   881.48908   438.37868
  n-local -2676.15932 -2676.15932 -2676.15932     0.00000     0.00000     0.00000
  augment  1410.23138  1410.23138  1410.23138     0.00000     0.00000     0.00000
  Kinetic 10502.45043 10500.65147 10511.06830     3.49474    -8.01811     1.23725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.78250   -25.51029   -21.59113     9.13948    -1.64800     0.76503
  in kB     -16.89409   -18.12144   -15.33744     6.49231    -1.17067     0.54344
  external pressure =      -16.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.82 kB
  Total+kin.     6.686      -2.677       1.458       5.905      -0.224       3.330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.39731833 eV

  energy  without entropy=    -1434.34963319  energy(sigma->0) =    -1434.38142328
 
 d Force =-0.2795379E+00[-0.407E+00,-0.152E+00]  d Energy =-0.2793061E+00-0.232E-03
 d Force =-0.8900600E+01[-0.109E+02,-0.689E+01]  d Ewald  =-0.8900551E+01-0.488E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1251


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.397318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.998631 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5313: real time    0.6234
    FEWALD:  cpu time    0.0079: real time    0.0082

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4626.42       4576.78

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.6744: real time   16.0275


--------------------------------------- Iteration   1015(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0993
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.8144: real time    3.8147
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9415: real time    4.0050

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2757641E+00  (-0.5020039E-02)
 number of electron     896.0000528 magnetization 
 augmentation part      199.7659887 magnetization 

  free energy =  -0.143412150832E+04  energy without entropy=  -0.143408007247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1015(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6577: real time    3.6589
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7980: real time    3.8239

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7579933E-02  (-0.8291744E-02)
 number of electron     896.0000528 magnetization 
 augmentation part      199.7615257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.3315  2.3315  1.8173  1.7638  1.4280  1.2474  1.2474  1.0081  1.0081  0.8624
  0.8624  0.8270  0.7568  0.7568  0.5774  0.5774  0.6441  0.6441  0.4600  0.4600
  0.3512  0.3512  0.4859  0.4859  0.2439  0.5043  0.4568  0.4568  0.3335  0.3335
  0.3157  0.3475  0.3475  0.3729  0.3729  0.3497

  free energy =  -0.143412908825E+04  energy without entropy=  -0.143408706336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1015(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0811
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3875: real time    3.3879
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5143: real time    3.5629

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2923589E-03  (-0.5494965E-03)
 number of electron     896.0000528 magnetization 
 augmentation part      199.7633461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  2.3234  2.3234  1.9089  1.7094  1.3893  1.2247  1.2247  1.1519  0.8634  0.8634
  0.9045  0.9045  0.7009  0.7009  0.7309  0.7309  0.5679  0.5679  0.1993  0.5627
  0.4879  0.4879  0.4281  0.4281  0.4630  0.4630  0.3716  0.3716  0.2719  0.3380
  0.3380  0.4077  0.3780  0.3780  0.3299  0.3299  0.3307

  free energy =  -0.143412938061E+04  energy without entropy=  -0.143408784593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1015(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0717
    SETDIJ:  cpu time    0.0252: real time    0.0263
     EDDAV:  cpu time    2.2441: real time    2.2443
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3160: real time    2.3432

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3117440E-04  (-0.6214143E-04)
 number of electron     896.0000528 magnetization 
 augmentation part      199.7633461 magnetization 

  free energy =  -0.143412941179E+04  energy without entropy=  -0.143408781735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5577: real time    0.5581
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.13091-16964.04035-17219.35391   -57.68216  -463.52733  -233.75855
  Hartree  2470.98879  2779.61751  2530.82671  -117.95615  -406.68346  -206.86136
  E(xc)   -3992.33880 -3992.92613 -3991.46764    -1.39895    -0.45083     1.29606
  Local    2491.76187  1893.35878  2388.73851   183.27163   877.60612   439.87918
  n-local -2677.01855 -2677.01855 -2677.01855     0.00000     0.00000     0.00000
  augment  1410.22435  1410.22435  1410.22435     0.00000     0.00000     0.00000
  Kinetic 10503.93168 10501.68692 10512.65491     3.51749    -8.05773     1.00321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.21305   -24.72894   -21.02709     9.75186    -1.11323     1.55854
  in kB     -15.77922   -17.56640   -14.93677     6.92731    -0.79079     1.10712
  external pressure =      -16.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.52 kB
  Total+kin.     7.684      -2.261       2.123       6.254       0.104       3.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.12941179 eV

  energy  without entropy=    -1434.08781735  energy(sigma->0) =    -1434.11554697
 
 d Force =-0.2682257E+00[-0.396E+00,-0.140E+00]  d Energy =-0.2679065E+00-0.319E-03
 d Force =-0.8579694E+01[-0.106E+02,-0.660E+01]  d Ewald  =-0.8579891E+01 0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1336


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.129412  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.730724 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5324: real time    0.6520
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4626.42       4581.70

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5092: real time   15.9069


--------------------------------------- Iteration   1016(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1075
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8195: real time    3.8315
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9466: real time    4.0295

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2641315E+00  (-0.5851807E-02)
 number of electron     896.0000432 magnetization 
 augmentation part      199.7785323 magnetization 

  free energy =  -0.143386524908E+04  energy without entropy=  -0.143382875080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1016(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0698
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6654: real time    3.6658
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8032: real time    3.8298

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8774951E-02  (-0.9438908E-02)
 number of electron     896.0000432 magnetization 
 augmentation part      199.7772238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  2.3131  2.3131  1.9084  1.7175  1.3280  1.2799  1.2799  1.1316  1.0208  1.0208
  0.8275  0.8275  0.8796  0.8796  0.5981  0.5981  0.6923  0.6923  0.5449  0.5449
  0.4617  0.4617  0.3160  0.3160  0.5215  0.4740  0.4740  0.2593  0.3051  0.3051
  0.4834  0.3022  0.3637  0.3637  0.3437  0.3653  0.3653  0.4107  0.4107

  free energy =  -0.143387402403E+04  energy without entropy=  -0.143383746247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1016(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.0916
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4312: real time    3.4315
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5886: real time    3.6160

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4244164E-03  (-0.5436418E-03)
 number of electron     896.0000432 magnetization 
 augmentation part      199.7771413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  2.2563  2.2563  1.8149  1.4140  1.4140  1.3009  1.1747  1.0909  1.0909  0.8576
  0.8576  0.6285  0.6285  0.7012  0.7012  0.6254  0.6254  0.4629  0.4629  0.5315
  0.5315  0.3634  0.3634  0.4429  0.3907  0.3907  0.2969  0.2969  0.2649  0.3665
  0.3665  0.3704  0.3704  0.3255  0.3255

  free energy =  -0.143387444844E+04  energy without entropy=  -0.143383794198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1016(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0765
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2972: real time    2.2974
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3696: real time    2.4024

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4957128E-04  (-0.7072349E-04)
 number of electron     896.0000432 magnetization 
 augmentation part      199.7771413 magnetization 

  free energy =  -0.143387449801E+04  energy without entropy=  -0.143383792202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5674: real time    0.5676
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.66119-16971.66996-17219.11971   -42.26034  -458.11099  -232.98896
  Hartree  2481.95841  2774.64240  2531.69852  -110.66472  -406.82957  -207.23555
  E(xc)   -3992.63160 -3993.24969 -3991.78286    -1.38969    -0.53274     1.24728
  Local    2466.58401  1906.97819  2387.76437   161.16308   873.04931   440.59292
  n-local -2677.97697 -2677.97697 -2677.97697     0.00000     0.00000     0.00000
  augment  1410.23171  1410.23171  1410.23171     0.00000     0.00000     0.00000
  Kinetic 10505.47941 10502.70495 10514.32695     3.43285    -8.18420     0.77690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.64769   -23.97083   -20.48946    10.28118    -0.60818     2.39260
  in kB     -14.66726   -17.02788   -14.55485     7.30332    -0.43203     1.69960
  external pressure =      -15.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      3.20 kB
  Total+kin.     8.624      -1.824       2.787       6.530       0.406       4.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.87449801 eV

  energy  without entropy=    -1433.83792202  energy(sigma->0) =    -1433.86230601
 
 d Force =-0.2550595E+00[-0.384E+00,-0.126E+00]  d Energy =-0.2549138E+00-0.146E-03
 d Force =-0.8073930E+01[-0.100E+02,-0.613E+01]  d Ewald  =-0.8074398E+01 0.468E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1242


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.874498  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.475811 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5301: real time    0.6324
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4626.56       4583.25

    ORTHCH:  cpu time    0.2546: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6680: real time   16.0510


--------------------------------------- Iteration   1017(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0783
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    3.8089: real time    3.8092
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9364: real time    3.9787

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2495207E+00  (-0.6480137E-02)
 number of electron     896.0000256 magnetization 
 augmentation part      199.7933492 magnetization 

  free energy =  -0.143362492775E+04  energy without entropy=  -0.143359125646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1017(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0735
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6631: real time    3.6634
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8047: real time    3.8312

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9553048E-02  (-0.1023427E-01)
 number of electron     896.0000256 magnetization 
 augmentation part      199.7903225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.2526  2.2526  1.7661  1.6912  1.3988  1.3988  1.1298  1.1298  0.9257  0.9257
  0.9561  0.8684  0.8684  0.6290  0.6290  0.6154  0.6154  0.5239  0.5239  0.5586
  0.5280  0.5280  0.3713  0.3713  0.2654  0.3127  0.3127  0.3893  0.3893  0.3304
  0.3304  0.3288  0.4164  0.4164  0.3621  0.3749  0.3749

  free energy =  -0.143363448080E+04  energy without entropy=  -0.143360108073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1017(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0785
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5076: real time    3.5080
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6438: real time    3.6812

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4683111E-03  (-0.6015466E-03)
 number of electron     896.0000256 magnetization 
 augmentation part      199.7917867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.2669  2.2669  1.7455  1.6826  1.6826  1.1510  1.1510  1.2041  0.9465  0.9465
  0.9865  0.8627  0.8627  0.6669  0.6669  0.5650  0.5650  0.6396  0.6396  0.5692
  0.4959  0.4959  0.2485  0.3558  0.3558  0.2976  0.2976  0.3855  0.3855  0.4500
  0.4500  0.3185  0.3185  0.3706  0.3706  0.3830  0.3830  0.3914

  free energy =  -0.143363494911E+04  energy without entropy=  -0.143360152540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1017(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0568: real time    0.0842
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2051: real time    2.2053
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2896: real time    2.3172

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4879232E-04  (-0.6453210E-04)
 number of electron     896.0000256 magnetization 
 augmentation part      199.7917867 magnetization 

  free energy =  -0.143363499790E+04  energy without entropy=  -0.143360160600E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0082: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.55346-16979.28735-17218.22638   -27.00991  -452.47265  -231.85668
  Hartree  2492.22355  2769.55246  2532.95899  -103.35431  -406.47275  -207.42111
  E(xc)   -3992.89555 -3993.57519 -3992.09974    -1.36836    -0.59580     1.18460
  Local    2443.47955  1920.80039  2385.75945   139.20823   867.76424   440.75531
  n-local -2679.03839 -2679.03839 -2679.03839     0.00000     0.00000     0.00000
  augment  1410.24619  1410.24619  1410.24619     0.00000     0.00000     0.00000
  Kinetic 10507.05922 10503.66985 10516.00515     3.25729    -8.39790     0.56115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.11036   -23.26352   -20.02621    10.73294    -0.17486     3.22326
  in kB     -13.57520   -16.52543   -14.22578     7.62423    -0.12421     2.28967
  external pressure =      -14.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.84 kB
  Total+kin.     9.491      -1.382       3.413       6.743       0.652       4.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.63499790 eV

  energy  without entropy=    -1433.60160600  energy(sigma->0) =    -1433.62386727
 
 d Force =-0.2394814E+00[-0.369E+00,-0.110E+00]  d Energy =-0.2395001E+00 0.188E-04
 d Force =-0.7383080E+01[-0.930E+01,-0.547E+01]  d Ewald  =-0.7383794E+01 0.714E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.634998  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.236310 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5303: real time    0.6129
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4623.19       4581.56

    ORTHCH:  cpu time    0.2624: real time    0.2624
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6226: real time   15.9258


--------------------------------------- Iteration   1018(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1120
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8117: real time    3.8120
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9391: real time    4.0144

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2299803E+00  (-0.6128020E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8078199 magnetization 

  free energy =  -0.143340496879E+04  energy without entropy=  -0.143337175074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1018(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0676
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6426: real time    3.6429
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7731: real time    3.8053

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9144600E-02  (-0.9735414E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8053143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  2.1629  2.1629  1.6802  1.6802  1.6588  1.1135  1.1135  0.9916  0.9916  0.8864
  0.8864  0.9021  0.6353  0.6353  0.6471  0.6471  0.6090  0.6090  0.3640  0.3640
  0.4575  0.4575  0.4710  0.4710  0.2485  0.4517  0.4363  0.3245  0.3245  0.3574
  0.3574  0.3484  0.3484  0.3536  0.3402

  free energy =  -0.143341411339E+04  energy without entropy=  -0.143338081582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1018(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0674
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4700: real time    3.4704
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0069: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5994: real time    3.6326

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4636286E-03  (-0.5825788E-03)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8048664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7590
  2.1549  2.1549  1.7455  1.7087  1.7087  1.1514  1.1514  0.9936  0.9936  0.9278
  0.9278  0.9104  0.6334  0.6334  0.6423  0.6423  0.6596  0.6596  0.4908  0.4908
  0.3369  0.3369  0.4011  0.4011  0.4505  0.4505  0.2475  0.3180  0.3180  0.4565
  0.4397  0.3648  0.3648  0.3638  0.3429  0.3487

  free energy =  -0.143341457702E+04  energy without entropy=  -0.143338128736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1018(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0786
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2510: real time    2.2512
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3286: real time    2.3576

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4151800E-04  (-0.6908946E-04)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8048664 magnetization 

  free energy =  -0.143341461853E+04  energy without entropy=  -0.143338134667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.90336-16986.89321-17216.75631   -12.03961  -446.73580  -230.33069
  Hartree  2501.69472  2763.98756  2534.67459   -95.97141  -405.56419  -207.00833
  E(xc)   -3993.12988 -3993.90010 -3992.40605    -1.33425    -0.63798     1.11103
  Local    2422.56100  1935.09791  2382.74635   117.45316   861.84262   439.87778
  n-local -2680.12643 -2680.12643 -2680.12643     0.00000     0.00000     0.00000
  augment  1410.26717  1410.26717  1410.26717     0.00000     0.00000     0.00000
  Kinetic 10508.65210 10504.61673 10517.56262     3.03294    -8.67388     0.36611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.61616   -22.58184   -19.66954    11.14084     0.23076     4.01591
  in kB     -12.51378   -16.04120   -13.97242     7.91399     0.16392     2.85273
  external pressure =      -14.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      4.44 kB
  Total+kin.    10.275      -0.915       3.974       6.916       0.875       4.991


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41461853 eV

  energy  without entropy=    -1433.38134667  energy(sigma->0) =    -1433.40352791
 
 d Force =-0.2201163E+00[-0.349E+00,-0.909E-01]  d Energy =-0.2203794E+00 0.263E-03
 d Force =-0.6512998E+01[-0.839E+01,-0.463E+01]  d Ewald  =-0.6513939E+01 0.940E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1496


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.414619  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.015931 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5341: real time    0.6535
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4624.88       4584.66

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5856: real time   16.0104


--------------------------------------- Iteration   1019(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1037
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8100: real time    3.8103
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9364: real time    4.0033

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2056122E+00  (-0.5739719E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8212593 magnetization 

  free energy =  -0.143320896483E+04  energy without entropy=  -0.143317256941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1019(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0679
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6574: real time    3.6577
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8205

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9063358E-02  (-0.9764969E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8196703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  2.1758  2.1758  1.7058  1.6737  1.6737  1.2877  1.2877  1.0069  1.0144  1.0144
  0.9518  0.9518  0.7723  0.7723  0.7679  0.7679  0.5980  0.5980  0.3684  0.3684
  0.2257  0.4531  0.4531  0.5529  0.5529  0.4909  0.4909  0.4696  0.4696  0.3134
  0.3134  0.3122  0.3122  0.3789  0.3789  0.4006  0.3650  0.3497

  free energy =  -0.143321802819E+04  energy without entropy=  -0.143318175310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1019(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0788
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5163: real time    3.5167
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6455: real time    3.6914

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4539479E-03  (-0.6003887E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8188650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.1940  2.1940  1.7900  1.7900  1.6405  1.3154  1.3154  1.0359  1.0359  0.9666
  0.9666  0.8142  0.8142  0.7788  0.7788  0.8242  0.5891  0.5891  0.6256  0.5820
  0.5820  0.2235  0.3651  0.3651  0.5517  0.4233  0.4233  0.4617  0.4617  0.3165
  0.3165  0.3139  0.3139  0.3729  0.3729  0.4293  0.3826  0.3826  0.3454

  free energy =  -0.143321848214E+04  energy without entropy=  -0.143318217396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1019(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0678: real time    0.0958
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3131: real time    2.3134
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4080: real time    2.4366

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2904582E-04  (-0.7203306E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8188650 magnetization 

  free energy =  -0.143321851118E+04  energy without entropy=  -0.143318228326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0634: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0018
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.78459-16994.49730-17214.79303     2.53926  -441.00168  -228.38953
  Hartree  2510.19592  2757.79805  2536.69273   -88.40642  -404.07334  -206.01616
  E(xc)   -3993.33198 -3994.22568 -3992.69795    -1.28517    -0.66265     1.02993
  Local    2403.98735  1949.93137  2378.94110    95.86348   855.29511   437.91571
  n-local -2681.26056 -2681.26056 -2681.26056     0.00000     0.00000     0.00000
  augment  1410.29192  1410.29192  1410.29192     0.00000     0.00000     0.00000
  Kinetic 10510.23963 10505.56260 10518.91480     2.75011    -8.97747     0.17958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.29378   -22.03107   -19.54247    11.46126     0.57997     4.71954
  in kB     -11.57442   -15.64995   -13.88215     8.14160     0.41199     3.35256
  external pressure =      -13.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.92 kB
  Total+kin.    10.888      -0.495       4.377       7.022       1.056       5.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.21851118 eV

  energy  without entropy=    -1433.18228326  energy(sigma->0) =    -1433.20643521
 
 d Force =-0.1959329E+00[-0.325E+00,-0.672E-01]  d Energy =-0.1961074E+00 0.174E-03
 d Force =-0.5476967E+01[-0.733E+01,-0.362E+01]  d Ewald  =-0.5478060E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.218511  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.819824 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5373: real time    0.6226
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4623.47       4588.59

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.7381: real time   16.1165


--------------------------------------- Iteration   1020(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7703: real time    3.7706
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8968: real time    3.9299

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1750544E+00  (-0.6283914E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.8317190 magnetization 

  free energy =  -0.143304342772E+04  energy without entropy=  -0.143300204466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1020(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0670
    SETDIJ:  cpu time    0.0258: real time    0.0270
     EDDAV:  cpu time    3.6410: real time    3.6412
       DOS:  cpu time    0.0018: real time    0.0070
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7791: real time    3.8088

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9208651E-02  (-0.9870119E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.8311856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.2625  1.9522  1.8787  1.8787  1.4893  1.1668  1.1668  1.0944  1.0944  1.1019
  0.9510  0.7994  0.7994  0.5653  0.5653  0.6726  0.6726  0.6834  0.5665  0.5665
  0.3842  0.3842  0.4677  0.4677  0.2546  0.2546  0.3535  0.3535  0.4176  0.4176
  0.4282  0.2927  0.3783  0.3477  0.3477  0.3203

  free energy =  -0.143305263637E+04  energy without entropy=  -0.143301133653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1020(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0917
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.5542: real time    3.5547
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6832: real time    3.7417

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4152664E-03  (-0.6142759E-03)
 number of electron     896.0000145 magnetization 
 augmentation part      199.8318446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.3528  1.9461  1.9461  1.8780  1.5816  1.1743  1.1743  1.0806  1.0806  1.0219
  1.0219  0.8535  0.8535  0.7289  0.7289  0.7333  0.5514  0.5514  0.5627  0.5627
  0.3894  0.3894  0.4644  0.4644  0.4802  0.2579  0.2579  0.3604  0.3604  0.3911
  0.3911  0.2933  0.3296  0.3296  0.3697  0.3697  0.3909

  free energy =  -0.143305305164E+04  energy without entropy=  -0.143301172349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1020(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0636: real time    0.0879
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2880: real time    2.2882
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3778: real time    2.4020

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1958437E-04  (-0.7360918E-04)
 number of electron     896.0000145 magnetization 
 augmentation part      199.8318446 magnetization 

  free energy =  -0.143305307122E+04  energy without entropy=  -0.143301165983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0676: real time    0.0676
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0658: real time    0.0660
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.24046-17002.11381-17212.42274    16.61530  -435.34949  -226.02344
  Hartree  2518.09857  2751.38427  2538.61260   -80.87013  -402.34930  -204.58408
  E(xc)   -3993.48991 -3994.53884 -3992.96518    -1.22680    -0.67847     0.94594
  Local    2387.41397  1964.93382  2374.90105    74.73071   848.50775   434.98605
  n-local -2682.36418 -2682.36418 -2682.36418     0.00000     0.00000     0.00000
  augment  1410.33195  1410.33195  1410.33195     0.00000     0.00000     0.00000
  Kinetic 10511.76021 10506.51956 10520.02125     2.46603    -9.29180    -0.00244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.12133   -21.47871   -19.51672    11.71511     0.83868     5.32203
  in kB     -10.74156   -15.25757   -13.86386     8.32193     0.59576     3.78054
  external pressure =      -13.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.34 kB
  Total+kin.    11.349      -0.027       4.712       7.077       1.172       5.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.05307122 eV

  energy  without entropy=    -1433.01165983  energy(sigma->0) =    -1433.03926742
 
 d Force =-0.1653410E+00[-0.293E+00,-0.380E-01]  d Energy =-0.1654400E+00 0.989E-04
 d Force =-0.4296505E+01[-0.612E+01,-0.247E+01]  d Ewald  =-0.4297719E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.053071  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.654384 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5327: real time    0.6526
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4622.34       4589.16

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6929: real time   16.0776


--------------------------------------- Iteration   1021(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7713: real time    3.7717
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8998: real time    3.9320

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1381598E+00  (-0.6634269E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.8450489 magnetization 

  free energy =  -0.143291489187E+04  energy without entropy=  -0.143286737331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1021(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0791
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6554: real time    3.6557
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7848: real time    3.8299

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9694594E-02  (-0.1032926E-01)
 number of electron     896.0000262 magnetization 
 augmentation part      199.8416799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.2905  1.9921  1.9921  1.7794  1.7794  1.1815  1.1815  1.2309  1.2309  1.0088
  1.0088  0.9415  0.9415  0.7466  0.7466  0.5091  0.5091  0.6770  0.6192  0.5708
  0.5708  0.5084  0.5084  0.3643  0.3643  0.2462  0.2462  0.4984  0.4441  0.4441
  0.2672  0.3477  0.3477  0.3439  0.3439  0.3994  0.3894  0.3686  0.3273

  free energy =  -0.143292458646E+04  energy without entropy=  -0.143287708166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1021(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0832
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.4874: real time    3.4877
       DOS:  cpu time    0.0019: real time    0.0120
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6169: real time    3.6761

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4950179E-03  (-0.5945643E-03)
 number of electron     896.0000262 magnetization 
 augmentation part      199.8421489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1786  2.1035  2.1035  1.9702  1.2813  1.2813  1.2222  1.1183  1.1183  0.9194
  0.9194  0.7364  0.7364  0.7560  0.7560  0.5625  0.5625  0.6227  0.6227  0.5286
  0.5286  0.2486  0.2486  0.4226  0.4226  0.3386  0.3386  0.3922  0.3922  0.3117
  0.3343  0.4142  0.3656  0.3656  0.3933

  free energy =  -0.143292508148E+04  energy without entropy=  -0.143287769761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1021(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.1193
    SETDIJ:  cpu time    0.0255: real time    0.0284
     EDDAV:  cpu time    2.3887: real time    2.3902
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4511: real time    2.5400

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5291186E-04  (-0.8131754E-04)
 number of electron     896.0000262 magnetization 
 augmentation part      199.8421489 magnetization 

  free energy =  -0.143292513439E+04  energy without entropy=  -0.143287772796E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5535: real time    0.5537
    STRESS:  cpu time    0.1975: real time    0.1976
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.28090-17009.75832-17209.73414    30.07762  -429.83128  -223.23685
  Hartree  2525.69169  2744.50770  2540.24610   -73.06383  -400.13392  -202.40135
  E(xc)   -3993.59560 -3994.83247 -3993.19329    -1.15702    -0.68509     0.85976
  Local    2372.48900  1980.30634  2370.88296    53.81697   841.29850   430.71795
  n-local -2683.36002 -2683.36002 -2683.36002     0.00000     0.00000     0.00000
  augment  1410.38273  1410.38273  1410.38273     0.00000     0.00000     0.00000
  Kinetic 10513.14509 10507.46746 10520.78232     2.18635    -9.60260    -0.15739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.15949   -20.91806   -19.62483    11.86008     1.04561     5.78212
  in kB     -10.05831   -14.85931   -13.94066     8.42490     0.74276     4.10738
  external pressure =      -12.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.69 kB
  Total+kin.    11.621       0.493       4.950       7.051       1.251       5.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.92513439 eV

  energy  without entropy=    -1432.87772796  energy(sigma->0) =    -1432.90933225
 
 d Force =-0.1276654E+00[-0.254E+00,-0.163E-02]  d Energy =-0.1279368E+00 0.271E-03
 d Force =-0.3002407E+01[-0.481E+01,-0.119E+01]  d Ewald  =-0.3003655E+01 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.925134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.526447 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5450: real time    0.6566
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4623.33       4591.12

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7158: real time   16.1383


--------------------------------------- Iteration   1022(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0721
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7536: real time    3.7539
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8855: real time    3.9165

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9317217E-01  (-0.5907422E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8522046 magnetization 

  free energy =  -0.143283190931E+04  energy without entropy=  -0.143277892673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1022(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0832
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5934: real time    3.5942
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7235: real time    3.7726

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8788509E-02  (-0.9473115E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8509732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2623  2.1595  2.1595  1.8519  1.1008  1.1008  1.3185  1.3185  1.2316  1.2316
  0.7572  0.7572  0.8840  0.7734  0.7734  0.7354  0.7354  0.5562  0.5562  0.5131
  0.5131  0.5563  0.3923  0.3923  0.4749  0.3405  0.3405  0.2730  0.2730  0.2977
  0.2977  0.4119  0.4119  0.4025  0.3405  0.3698  0.3698

  free energy =  -0.143284069782E+04  energy without entropy=  -0.143278771334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1022(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0886
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4837: real time    3.4840
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6309: real time    3.6684

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4278143E-03  (-0.5646185E-03)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8518662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2169  2.1281  2.1281  1.8326  1.5688  1.5688  1.0964  1.0964  1.1234  1.1234
  0.7549  0.7549  0.8689  0.7650  0.7650  0.7650  0.7650  0.5360  0.5360  0.4576
  0.4576  0.5814  0.5814  0.4435  0.4435  0.2627  0.2627  0.3332  0.3332  0.3138
  0.3138  0.3367  0.4099  0.4099  0.4393  0.4216  0.3616  0.3803

  free energy =  -0.143284112564E+04  energy without entropy=  -0.143278819646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1022(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1342
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2483: real time    2.2487
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3538: real time    2.4107

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4442708E-04  (-0.6440061E-04)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8518662 magnetization 

  free energy =  -0.143284117006E+04  energy without entropy=  -0.143278820056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.87653-17017.44622-17206.81837    42.81818  -424.47256  -220.04715
  Hartree  2532.04323  2737.21078  2542.24033   -65.54107  -397.34683  -199.85161
  E(xc)   -3993.64119 -3995.08566 -3993.37116    -1.07652    -0.68036     0.77446
  Local    2360.11150  1995.99014  2366.32303    33.82938   833.60242   425.51720
  n-local -2684.21685 -2684.21685 -2684.21685     0.00000     0.00000     0.00000
  augment  1410.46111  1410.46111  1410.46111     0.00000     0.00000     0.00000
  Kinetic 10514.39177 10508.33701 10521.12224     1.92046    -9.91786    -0.30912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.35844   -20.38117   -19.89115    11.95043     1.18481     6.08379
  in kB      -9.48928   -14.47793   -14.12984     8.48909     0.84164     4.32167
  external pressure =      -12.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.95 kB
  Total+kin.    11.745       1.041       5.068       6.984       1.285       5.843


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.84117006 eV

  energy  without entropy=    -1432.78820056  energy(sigma->0) =    -1432.82351356
 
 d Force =-0.8372480E-01[-0.209E+00, 0.415E-01]  d Energy =-0.8396433E-01 0.240E-03
 d Force =-0.1630917E+01[-0.343E+01, 0.171E+00]  d Ewald  =-0.1632145E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.2015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.841170  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.442483 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5473: real time    0.6570
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4623.05       4591.97

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5688: real time   16.0451


--------------------------------------- Iteration   1023(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0928
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7247: real time    3.7251
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8532: real time    3.9081

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4307779E-01  (-0.4906035E-02)
 number of electron     896.0000454 magnetization 
 augmentation part      199.8601806 magnetization 

  free energy =  -0.143279804785E+04  energy without entropy=  -0.143274121121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1023(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0685
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6347: real time    3.6351
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    3.7979

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7934742E-02  (-0.8636255E-02)
 number of electron     896.0000454 magnetization 
 augmentation part      199.8543269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.2844  2.0144  2.0144  1.6959  1.6959  1.7311  1.1622  1.1622  1.0383  1.0383
  0.8719  0.8719  0.6616  0.6616  0.7013  0.7013  0.6898  0.5080  0.5080  0.5416
  0.5416  0.3936  0.3936  0.3119  0.3119  0.4293  0.4293  0.3163  0.3163  0.3160
  0.3409  0.3409  0.3888  0.3888  0.3805

  free energy =  -0.143280598259E+04  energy without entropy=  -0.143274944970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1023(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0919
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4984: real time    3.4989
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6276: real time    3.6836

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4038534E-03  (-0.5492443E-03)
 number of electron     896.0000454 magnetization 
 augmentation part      199.8568643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3573  2.0078  2.0078  1.7628  1.7016  1.7016  1.1523  1.1523  1.0581  1.0581
  0.8831  0.8831  0.7035  0.7035  0.7353  0.7353  0.7066  0.5392  0.5392  0.5416
  0.5416  0.4029  0.4029  0.3067  0.3067  0.4572  0.4027  0.4027  0.3156  0.3156
  0.3152  0.3459  0.3459  0.3841  0.3841  0.3773

  free energy =  -0.143280638644E+04  energy without entropy=  -0.143274966110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1023(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0899
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    2.2587: real time    2.2590
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3356: real time    2.3791

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1832833E-04  (-0.7077738E-04)
 number of electron     896.0000454 magnetization 
 augmentation part      199.8568643 magnetization 

  free energy =  -0.143280640477E+04  energy without entropy=  -0.143274970985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5655: real time    0.5659
    STRESS:  cpu time    0.1961: real time    0.1962
    FORCOR:  cpu time    0.0642: real time    0.0649
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.96055-17025.18721-17203.76855    54.73473  -419.27385  -216.48642
  Hartree  2537.93803  2729.36932  2543.73125   -57.93340  -394.35246  -196.67302
  E(xc)   -3993.62854 -3995.30630 -3993.50746    -0.98602    -0.67783     0.68963
  Local    2349.30502  2011.98402  2362.09475    14.44094   825.73658   419.14656
  n-local -2684.84910 -2684.84910 -2684.84910     0.00000     0.00000     0.00000
  augment  1410.53409  1410.53409  1410.53409     0.00000     0.00000     0.00000
  Kinetic 10515.42300 10509.09505 10521.03202     1.68910   -10.20717    -0.40562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.86952   -19.99159   -20.36448    11.94535     1.22528     6.27113
  in kB      -9.14197   -14.20119   -14.46608     8.48547     0.87038     4.45475
  external pressure =      -12.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.06 kB
  Total+kin.    11.620       1.527       5.028       6.846       1.253       5.847


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.80640477 eV

  energy  without entropy=    -1432.74970985  energy(sigma->0) =    -1432.78750646
 
 d Force =-0.3457724E-01[-0.159E+00, 0.898E-01]  d Energy =-0.3476529E-01 0.188E-03
 d Force =-0.2237811E+00[-0.203E+01, 0.158E+01]  d Ewald  =-0.2249066E+00 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.806405  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.407717 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5350: real time    0.6667
    FEWALD:  cpu time    0.0089: real time    0.0089

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4620.66       4591.83

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5312: real time   15.9678


--------------------------------------- Iteration   1024(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0642
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7544: real time    3.7548
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8828: real time    3.9094

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1061108E-01  (-0.5037768E-02)
 number of electron     896.0000461 magnetization 
 augmentation part      199.8606412 magnetization 

  free energy =  -0.143281699752E+04  energy without entropy=  -0.143275889333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1024(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0648
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6322: real time    3.6325
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7600: real time    3.7921

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7358577E-02  (-0.7970901E-02)
 number of electron     896.0000461 magnetization 
 augmentation part      199.8569269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2433  1.9698  1.9698  1.8101  1.8101  1.7307  1.2214  1.2214  1.0955  1.0955
  0.9733  0.9733  0.7766  0.7766  0.7565  0.7565  0.7235  0.5719  0.5719  0.5340
  0.5340  0.4063  0.4063  0.2271  0.3488  0.3488  0.4947  0.2848  0.4028  0.4028
  0.3378  0.3378  0.3984  0.3984  0.4083  0.4083  0.3726  0.3726

  free energy =  -0.143282435610E+04  energy without entropy=  -0.143276641852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1024(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0754
    SETDIJ:  cpu time    0.0268: real time    0.0275
     EDDAV:  cpu time    3.3641: real time    3.3646
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5055: real time    3.5368

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3305987E-03  (-0.4580160E-03)
 number of electron     896.0000461 magnetization 
 augmentation part      199.8582226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2369  1.9789  1.9789  1.8076  1.8076  1.7137  1.3741  1.1444  1.1444  1.0925
  0.9663  0.9663  0.8070  0.8070  0.7609  0.7609  0.7201  0.5757  0.5757  0.4382
  0.4382  0.5325  0.5325  0.2253  0.4067  0.4067  0.5231  0.3419  0.3419  0.3040
  0.4140  0.4140  0.3452  0.3452  0.3395  0.4090  0.3923  0.3923  0.3748

  free energy =  -0.143282468669E+04  energy without entropy=  -0.143276676615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1024(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0787
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1866: real time    2.1869
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2605: real time    2.2927

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2943019E-04  (-0.5222394E-04)
 number of electron     896.0000461 magnetization 
 augmentation part      199.8582226 magnetization 

  free energy =  -0.143282471612E+04  energy without entropy=  -0.143276677625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5544: real time    0.5547
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.42351-17032.98377-17200.67551    65.73501  -414.21458  -212.60007
  Hartree  2542.97876  2721.48066  2545.09922   -50.46898  -391.03677  -193.12565
  E(xc)   -3993.55082 -3995.47827 -3993.59343    -0.88554    -0.66867     0.60584
  Local    2340.35609  2027.81392  2357.90646    -4.00197   817.61755   411.87403
  n-local -2685.24348 -2685.24348 -2685.24348     0.00000     0.00000     0.00000
  augment  1410.60639  1410.60639  1410.60639     0.00000     0.00000     0.00000
  Kinetic 10516.21210 10509.66624 10520.48887     1.48262   -10.51566    -0.45911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.69594   -19.76978   -21.04296    11.86113     1.18187     6.29504
  in kB      -9.01866   -14.04362   -14.94804     8.42565     0.83955     4.47174
  external pressure =      -12.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.00 kB
  Total+kin.    11.251       1.935       4.826       6.650       1.165       5.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.82471612 eV

  energy  without entropy=    -1432.76677625  energy(sigma->0) =    -1432.80540283
 
 d Force = 0.1845538E-01[-0.105E+00, 0.142E+00]  d Energy = 0.1831136E-01 0.144E-03
 d Force = 0.1167383E+01[-0.647E+00, 0.298E+01]  d Ewald  = 0.1166411E+01 0.972E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.824716  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.426029 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5202: real time    0.6124
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4617.14       4593.94

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3285: real time   15.6279


--------------------------------------- Iteration   1025(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0651
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7442: real time    3.7484
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.9037

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6369546E-01  (-0.5942755E-02)
 number of electron     896.0000474 magnetization 
 augmentation part      199.8593203 magnetization 

  free energy =  -0.143288838216E+04  energy without entropy=  -0.143283192450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1025(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0770
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6534: real time    3.6537
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8278

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8397326E-02  (-0.9072830E-02)
 number of electron     896.0000474 magnetization 
 augmentation part      199.8567508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.2391  1.7756  1.7756  1.7623  1.7439  1.6169  1.6169  1.1188  1.1188  0.8696
  0.8696  0.9062  0.9062  0.6162  0.6162  0.7111  0.7111  0.6891  0.4474  0.4474
  0.2316  0.4901  0.4901  0.5193  0.4470  0.4470  0.3160  0.3160  0.3117  0.3117
  0.3661  0.3661  0.3640  0.4081  0.4081  0.3954

  free energy =  -0.143289677948E+04  energy without entropy=  -0.143284018151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1025(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0739
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.3717: real time    3.3728
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5059: real time    3.5396

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3743048E-03  (-0.5232604E-03)
 number of electron     896.0000474 magnetization 
 augmentation part      199.8587350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2450  1.8875  1.7707  1.7707  1.6473  1.6473  1.6470  1.1878  1.1878  0.9321
  0.9321  0.8297  0.8297  0.7304  0.7304  0.7147  0.7147  0.5849  0.4748  0.4748
  0.4590  0.4590  0.4946  0.4946  0.2175  0.4566  0.4566  0.3073  0.3073  0.3621
  0.3621  0.3120  0.3120  0.3975  0.3856  0.3856  0.4276

  free energy =  -0.143289715379E+04  energy without entropy=  -0.143284058078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1025(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0918
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2162: real time    2.2164
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2949: real time    2.3343

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2298200E-04  (-0.5924990E-04)
 number of electron     896.0000474 magnetization 
 augmentation part      199.8587350 magnetization 

  free energy =  -0.143289717677E+04  energy without entropy=  -0.143284060215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5642: real time    0.5646
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.11918-17040.82766-17197.62449    75.73770  -409.25647  -208.44479
  Hartree  2547.40156  2713.07735  2546.26711   -43.06434  -387.09349  -189.07945
  E(xc)   -3993.39428 -3995.58375 -3993.61456    -0.77468    -0.66308     0.52100
  Local    2332.97314  2044.00914  2353.97963   -21.52444   808.86180   403.63796
  n-local -2685.40823 -2685.40823 -2685.40823     0.00000     0.00000     0.00000
  augment  1410.71211  1410.71211  1410.71211     0.00000     0.00000     0.00000
  Kinetic 10516.79548 10510.06816 10519.55551     1.29306   -10.81090    -0.45210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.67087   -19.58436   -21.76441    11.66730     1.03787     6.18262
  in kB      -9.00086   -13.91191   -15.46053     8.28796     0.73726     4.39188
  external pressure =      -12.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.90 kB
  Total+kin.    10.766       2.352       4.570       6.373       1.013       5.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.89717677 eV

  energy  without entropy=    -1432.84060215  energy(sigma->0) =    -1432.87831856
 
 d Force = 0.7275217E-01[-0.514E-01, 0.197E+00]  d Energy = 0.7246065E-01 0.292E-03
 d Force = 0.2489369E+01[ 0.652E+00, 0.433E+01]  d Ewald  = 0.2488596E+01 0.773E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1244


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.897177  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.498489 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5243: real time    0.6184
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4615.88       4593.80

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4035: real time   15.7593


--------------------------------------- Iteration   1026(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0816
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7482: real time    3.7485
       DOS:  cpu time    0.0018: real time    0.0043
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    3.8728: real time    3.9246

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1152212E+00  (-0.6940053E-02)
 number of electron     896.0000387 magnetization 
 augmentation part      199.8589464 magnetization 

  free energy =  -0.143301237494E+04  energy without entropy=  -0.143295940778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1026(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.6208: real time    3.6212
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7590: real time    3.7817

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9652329E-02  (-0.1028396E-01)
 number of electron     896.0000387 magnetization 
 augmentation part      199.8551746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2579  1.9330  1.7806  1.7806  1.6974  1.6974  1.6214  1.1894  1.1894  0.8361
  0.8361  0.9108  0.9108  0.8970  0.8616  0.8616  0.5482  0.5482  0.6322  0.6322
  0.4393  0.4393  0.5038  0.5038  0.2315  0.3140  0.3140  0.4353  0.4353  0.3335
  0.3335  0.3288  0.3589  0.3589  0.4400  0.3889  0.3889  0.3904  0.4186

  free energy =  -0.143302202727E+04  energy without entropy=  -0.143296915624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1026(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0667
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.4612: real time    3.4617
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5968: real time    3.6222

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4421775E-03  (-0.5734986E-03)
 number of electron     896.0000387 magnetization 
 augmentation part      199.8550348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.2734  2.0080  1.7584  1.7584  1.5697  1.1929  1.0469  1.0469  0.9918  0.9918
  0.8438  0.8438  0.8620  0.8620  0.8051  0.5859  0.5859  0.4635  0.4635  0.5195
  0.5195  0.2629  0.3467  0.3467  0.3848  0.3848  0.3138  0.3138  0.4407  0.4407
  0.3726  0.4182  0.4182  0.3975  0.3975

  free energy =  -0.143302246945E+04  energy without entropy=  -0.143296977979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1026(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0810
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2466: real time    2.2468
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3130: real time    2.3562

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4493144E-04  (-0.6516211E-04)
 number of electron     896.0000387 magnetization 
 augmentation part      199.8550348 magnetization 

  free energy =  -0.143302251438E+04  energy without entropy=  -0.143296981932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5559: real time    0.5564
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0645: real time    0.0650
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.86676-17048.69989-17194.69641    84.67706  -404.34995  -204.08689
  Hartree  2551.35094  2704.66245  2547.10684   -35.93688  -382.94094  -184.75365
  E(xc)   -3993.16490 -3995.62319 -3993.58198    -0.65137    -0.65643     0.43582
  Local    2326.86491  2060.06920  2350.47515   -37.79272   799.92482   394.75639
  n-local -2685.35959 -2685.35959 -2685.35959     0.00000     0.00000     0.00000
  augment  1410.84004  1410.84004  1410.84004     0.00000     0.00000     0.00000
  Kinetic 10517.11104 10510.18637 10518.26596     1.10428   -11.11909    -0.39118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.85581   -19.55609   -22.58147    11.40036     0.85841     5.96050
  in kB      -9.13223   -13.89183   -16.04093     8.09834     0.60978     4.23409
  external pressure =      -13.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.68 kB
  Total+kin.    10.128       2.687       4.219       6.040       0.843       5.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.02251438 eV

  energy  without entropy=    -1432.96981932  energy(sigma->0) =    -1433.00494936
 
 d Force = 0.1254985E+00[ 0.498E-03, 0.250E+00]  d Energy = 0.1253376E+00 0.161E-03
 d Force = 0.3691930E+01[ 0.182E+01, 0.556E+01]  d Ewald  = 0.3691399E+01 0.531E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1495


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.022514  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.623827 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5344: real time    0.6703
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4615.88       4595.62

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4840: real time   15.9403


--------------------------------------- Iteration   1027(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0749
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8062: real time    3.8066
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9305: real time    3.9712

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1640471E+00  (-0.6649965E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8542212 magnetization 

  free energy =  -0.143318651653E+04  energy without entropy=  -0.143313936803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1027(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.0770
    SETDIJ:  cpu time    0.0258: real time    0.0276
     EDDAV:  cpu time    3.6082: real time    3.6085
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7839

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9589562E-02  (-0.1020890E-01)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8482097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.2788  2.0057  1.7582  1.7582  1.6133  1.1080  1.1080  1.1362  1.1362  1.0590
  1.0590  0.7021  0.7021  0.8338  0.7026  0.7026  0.6468  0.6468  0.4852  0.4852
  0.6050  0.4674  0.4674  0.3596  0.3596  0.2655  0.3036  0.3036  0.5054  0.3734
  0.3734  0.3688  0.3778  0.3778  0.4125  0.4125  0.4511

  free energy =  -0.143319610609E+04  energy without entropy=  -0.143314904726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1027(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0896
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4917: real time    3.4920
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0607
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6291: real time    3.6806

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4372206E-03  (-0.6016871E-03)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8484543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.2666  1.9753  1.7539  1.7539  1.6173  1.1650  1.1650  1.0637  1.0637  1.0925
  1.0925  0.6940  0.6940  0.7533  0.7533  0.8292  0.4900  0.4900  0.5951  0.5951
  0.5843  0.5843  0.4815  0.4815  0.3597  0.3597  0.2497  0.3385  0.3385  0.3012
  0.3012  0.4023  0.4023  0.4195  0.4195  0.3692  0.3877  0.3877

  free energy =  -0.143319654331E+04  energy without entropy=  -0.143314947985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1027(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0652
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2346: real time    2.2348
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2984: real time    2.3268

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4594461E-04  (-0.6755512E-04)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8484543 magnetization 

  free energy =  -0.143319658926E+04  energy without entropy=  -0.143314958658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5532: real time    0.5537
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.45734-17056.57132-17191.96169    92.50271  -399.44212  -199.60085
  Hartree  2554.94555  2696.00502  2547.45819   -29.03495  -378.63836  -180.17441
  E(xc)   -3992.87222 -3995.59903 -3993.50131    -0.51403    -0.65013     0.34676
  Local    2321.62745  2076.11680  2347.52993   -52.81770   790.78415   385.34317
  n-local -2685.12049 -2685.12049 -2685.12049     0.00000     0.00000     0.00000
  augment  1410.95776  1410.95776  1410.95776     0.00000     0.00000     0.00000
  Kinetic 10517.19787 10510.06367 10516.75062     0.90577   -11.41186    -0.26299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.35288   -19.77906   -23.51846    11.04180     0.64168     5.65167
  in kB      -9.48533   -14.05022   -16.70653     7.84363     0.45582     4.01471
  external pressure =      -13.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      5.30 kB
  Total+kin.     9.274       2.868       3.751       5.640       0.654       4.994


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.19658926 eV

  energy  without entropy=    -1433.14958658  energy(sigma->0) =    -1433.18092170
 
 d Force = 0.1743909E+00[ 0.481E-01, 0.301E+00]  d Energy = 0.1740749E+00 0.316E-03
 d Force = 0.4727853E+01[ 0.281E+01, 0.664E+01]  d Ewald  = 0.4727548E+01 0.305E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1193


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.196589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.797902 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5318: real time    0.6388
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4618.27       4596.19

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5828: real time   15.9278


--------------------------------------- Iteration   1028(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0729
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8187: real time    3.8190
       DOS:  cpu time    0.0020: real time    0.0177
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9478: real time    3.9979

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2061294E+00  (-0.6712313E-02)
 number of electron     896.0000107 magnetization 
 augmentation part      199.8422350 magnetization 

  free energy =  -0.143340267271E+04  energy without entropy=  -0.143336197863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1028(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0691: real time    0.1121
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.6407: real time    3.6412
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8486

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9467062E-02  (-0.1010689E-01)
 number of electron     896.0000106 magnetization 
 augmentation part      199.8383287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.2031  2.1405  1.8046  1.8046  1.3024  1.2281  1.2281  1.2001  0.9719  0.9719
  1.0357  0.9177  0.6981  0.6981  0.5576  0.5576  0.5878  0.5878  0.6358  0.5701
  0.4348  0.4348  0.3328  0.3328  0.2431  0.4406  0.4406  0.3495  0.3495  0.3967
  0.3967  0.3326  0.3326  0.3370  0.3963

  free energy =  -0.143341213977E+04  energy without entropy=  -0.143337111414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1028(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0713
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4053: real time    3.4056
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5421: real time    3.5717

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4369015E-03  (-0.5834446E-03)
 number of electron     896.0000106 magnetization 
 augmentation part      199.8393674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.1995  2.1264  1.7925  1.7925  1.3037  1.3037  1.3110  1.1906  0.9824  0.9824
  0.9944  0.8987  0.7398  0.7398  0.5851  0.5851  0.6736  0.5790  0.5790  0.4429
  0.4429  0.3543  0.3543  0.5093  0.5093  0.2411  0.3534  0.3534  0.3138  0.3138
  0.4624  0.3377  0.3815  0.3815  0.4061  0.4061

  free energy =  -0.143341257667E+04  energy without entropy=  -0.143337176129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1028(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0689: real time    0.1124
    SETDIJ:  cpu time    0.0253: real time    0.0274
     EDDAV:  cpu time    2.3277: real time    2.3279
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4236: real time    2.4693

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4112624E-04  (-0.7066281E-04)
 number of electron     896.0000106 magnetization 
 augmentation part      199.8393674 magnetization 

  free energy =  -0.143341261780E+04  energy without entropy=  -0.143337182482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5558: real time    0.5562
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.66249-17064.40398-17189.47978    99.18128  -394.48134  -195.06492
  Hartree  2558.46333  2687.19134  2547.36615   -22.39954  -373.81601  -175.43449
  E(xc)   -3992.52022 -3995.51433 -3993.37546    -0.36126    -0.64176     0.25328
  Local    2316.88574  2092.11987  2345.22994   -66.44932   781.05950   375.59924
  n-local -2684.70458 -2684.70458 -2684.70458     0.00000     0.00000     0.00000
  augment  1411.07340  1411.07340  1411.07340     0.00000     0.00000     0.00000
  Kinetic 10517.04675 10509.69332 10515.06156     0.67132   -11.70203    -0.06926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.04955   -20.17644   -24.46025    10.64248     0.41836     5.28387
  in kB      -9.98021   -14.33250   -17.37554     7.55997     0.29719     3.75344
  external pressure =      -13.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.83 kB
  Total+kin.     8.294       2.941       3.244       5.208       0.471       4.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41261780 eV

  energy  without entropy=    -1433.37182482  energy(sigma->0) =    -1433.39902014
 
 d Force = 0.2162208E+00[ 0.873E-01, 0.345E+00]  d Energy = 0.2160285E+00 0.192E-03
 d Force = 0.5556064E+01[ 0.359E+01, 0.752E+01]  d Ewald  = 0.5556000E+01 0.642E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.412618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.013930 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5351: real time    0.6472
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4619.53       4598.58

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6606: real time   16.0255


--------------------------------------- Iteration   1029(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0699
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7831: real time    3.7837
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    3.9433

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2384938E+00  (-0.7083976E-02)
 number of electron     896.0000100 magnetization 
 augmentation part      199.8316978 magnetization 

  free energy =  -0.143365107044E+04  energy without entropy=  -0.143361501952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1029(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0954
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6536: real time    3.6540
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7923: real time    3.8440

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9610808E-02  (-0.1024650E-01)
 number of electron     896.0000100 magnetization 
 augmentation part      199.8258418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1984  2.0970  1.7439  1.7439  1.3393  1.3393  1.3225  1.1062  1.1062  1.1931
  1.1931  0.8923  0.8923  0.9585  0.5868  0.5868  0.6271  0.6271  0.5026  0.5026
  0.5341  0.5341  0.5369  0.3751  0.3751  0.2589  0.2589  0.3551  0.3551  0.4413
  0.4413  0.4399  0.4399  0.3644  0.3644  0.3794  0.3319  0.3271

  free energy =  -0.143366068125E+04  energy without entropy=  -0.143362495954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1029(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0824
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4272: real time    3.4275
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0611
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5775: real time    3.6077

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4250955E-03  (-0.5663883E-03)
 number of electron     896.0000100 magnetization 
 augmentation part      199.8267078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1854  2.0914  1.7973  1.7973  1.3619  1.3619  1.1534  1.1534  1.2525  1.2525
  1.0897  1.0897  0.8721  0.8721  0.5927  0.5927  0.5775  0.5775  0.6246  0.6246
  0.6452  0.4617  0.4617  0.3571  0.3571  0.2517  0.3408  0.3408  0.4614  0.4614
  0.4224  0.4224  0.3608  0.3608  0.3119  0.3252  0.3446  0.4306  0.3949

  free energy =  -0.143366110635E+04  energy without entropy=  -0.143362544986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1029(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0319: real time    0.0667
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2318: real time    2.2323
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2918: real time    2.3273

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4377536E-04  (-0.6316099E-04)
 number of electron     896.0000100 magnetization 
 augmentation part      199.8267078 magnetization 

  free energy =  -0.143366115012E+04  energy without entropy=  -0.143362543201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0424: real time    0.0481
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.24308-17072.15057-17187.29660   104.69582  -389.42385  -190.56002
  Hartree  2561.36897  2678.55106  2547.37100   -16.12171  -368.76220  -170.65792
  E(xc)   -3992.12707 -3995.37970 -3993.21784    -0.19513    -0.63563     0.15787
  Local    2312.97981  2107.70602  2343.01807   -78.58683   770.97709   365.76839
  n-local -2684.17039 -2684.17039 -2684.17039     0.00000     0.00000     0.00000
  augment  1411.16323  1411.16323  1411.16323     0.00000     0.00000     0.00000
  Kinetic 10516.66549 10509.09771 10513.28406     0.39258   -11.94287     0.16661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.99451   -20.81411   -25.47995    10.18473     0.21255     4.87494
  in kB     -10.65148   -14.78548   -18.09989     7.23481     0.15098     3.46295
  external pressure =      -14.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.22 kB
  Total+kin.     7.160       2.852       2.643       4.731       0.310       4.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.66115012 eV

  energy  without entropy=    -1433.62543201  energy(sigma->0) =    -1433.64924408
 
 d Force = 0.2486149E+00[ 0.117E+00, 0.380E+00]  d Energy = 0.2485323E+00 0.826E-04
 d Force = 0.6144074E+01[ 0.412E+01, 0.817E+01]  d Ewald  = 0.6144218E+01-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1250


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.661150  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.262463 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5314: real time    0.6621
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4621.22       4596.33

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5186: real time   15.9086


--------------------------------------- Iteration   1030(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0852
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7357: real time    3.7361
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8617: real time    3.9106

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2634267E+00  (-0.4319909E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.8151993 magnetization 

  free energy =  -0.143392453304E+04  energy without entropy=  -0.143389185502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1030(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0850
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6628: real time    3.6631
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8428

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7201863E-02  (-0.7861780E-02)
 number of electron     896.0000189 magnetization 
 augmentation part      199.8125659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.1948  2.0599  1.8754  1.8754  1.3942  1.3942  1.2670  1.1368  1.1368  0.9016
  0.9016  0.7435  0.7435  0.6930  0.6930  0.5689  0.5689  0.4981  0.4981  0.5725
  0.2039  0.4801  0.4801  0.2622  0.3711  0.3711  0.2876  0.3389  0.3389  0.4408
  0.4118  0.4118  0.3474  0.3802  0.3802  0.4148

  free energy =  -0.143393173490E+04  energy without entropy=  -0.143389884039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1030(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0645
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4988: real time    3.4991
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6373: real time    3.6589

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3199317E-03  (-0.4551897E-03)
 number of electron     896.0000189 magnetization 
 augmentation part      199.8122470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.1931  2.0704  1.8515  1.8515  1.3923  1.3923  1.2517  1.1535  1.1535  0.9067
  0.9067  0.7794  0.7794  0.7004  0.7004  0.5920  0.5920  0.5278  0.5278  0.5767
  0.5128  0.5128  0.2086  0.3693  0.3693  0.2668  0.3144  0.3144  0.3034  0.3034
  0.4262  0.4262  0.3784  0.3784  0.4078  0.4078  0.3865

  free energy =  -0.143393205484E+04  energy without entropy=  -0.143389905546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1030(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1515: real time    2.1517
       DOS:  cpu time    0.0019: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.2214: real time    2.2425

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1967003E-04  (-0.4599039E-04)
 number of electron     896.0000189 magnetization 
 augmentation part      199.8122470 magnetization 

  free energy =  -0.143393207451E+04  energy without entropy=  -0.143389910331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0425: real time    0.0427
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.96267-17079.75710-17185.44271   109.04569  -384.23805  -186.16629
  Hartree  2564.68273  2670.21161  2546.85952   -10.42689  -363.52914  -165.86266
  E(xc)   -3991.69300 -3995.18644 -3993.02640    -0.01540    -0.63193     0.05867
  Local    2308.79467  2122.80424  2341.60038   -88.94919   760.56268   355.96664
  n-local -2683.60000 -2683.60000 -2683.60000     0.00000     0.00000     0.00000
  augment  1411.24255  1411.24255  1411.24255     0.00000     0.00000     0.00000
  Kinetic 10516.10411 10508.32272 10511.51724     0.04701   -12.11284     0.45252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.06310   -21.59391   -26.48091     9.70122     0.05072     4.44887
  in kB     -11.41055   -15.33941   -18.81093     6.89134     0.03603     3.16029
  external pressure =      -15.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.55 kB
  Total+kin.     5.971       2.664       2.016       4.234       0.192       3.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.93207451 eV

  energy  without entropy=    -1433.89910331  energy(sigma->0) =    -1433.92108411
 
 d Force = 0.2709662E+00[ 0.137E+00, 0.405E+00]  d Energy = 0.2709244E+00 0.418E-04
 d Force = 0.6472289E+01[ 0.439E+01, 0.855E+01]  d Ewald  = 0.6472604E+01-0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.932075  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.533387 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5260: real time    0.6895
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4617.14       4599.14

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.4721: real time   15.8534


--------------------------------------- Iteration   1031(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0872
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7377: real time    3.7380
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8634: real time    3.9151

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2747255E+00  (-0.4021885E-02)
 number of electron     896.0000296 magnetization 
 augmentation part      199.8021647 magnetization 

  free energy =  -0.143420678037E+04  energy without entropy=  -0.143417293025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1031(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6454: real time    3.6457
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8087

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7500704E-02  (-0.8106616E-02)
 number of electron     896.0000296 magnetization 
 augmentation part      199.7962262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.1980  2.1154  1.8658  1.8658  1.4444  1.4444  1.2009  1.2009  1.2112  0.9554
  0.9554  0.8878  0.8878  0.7685  0.7685  0.6488  0.6488  0.5381  0.5381  0.4637
  0.4637  0.5350  0.2212  0.4241  0.4241  0.2610  0.3768  0.3768  0.4486  0.4486
  0.3029  0.3029  0.4088  0.4088  0.3810  0.3810  0.4009  0.3514  0.3514

  free energy =  -0.143421428108E+04  energy without entropy=  -0.143418074103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1031(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0599
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4386: real time    3.4389
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5664: real time    3.5933

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3576383E-03  (-0.4494415E-03)
 number of electron     896.0000296 magnetization 
 augmentation part      199.7955012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.0158  2.0158  1.9094  1.9094  1.3129  1.3129  1.1625  1.1625  1.1406  1.1406
  0.8553  0.7580  0.7580  0.5832  0.5832  0.5023  0.5023  0.5818  0.5818  0.5397
  0.5397  0.2043  0.3159  0.3159  0.2752  0.4268  0.4268  0.3774  0.3774  0.3214
  0.3638  0.3638  0.4079  0.3519  0.3642

  free energy =  -0.143421463872E+04  energy without entropy=  -0.143418099460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1031(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1899: real time    2.1901
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2623: real time    2.2867

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2869377E-04  (-0.4718096E-04)
 number of electron     896.0000296 magnetization 
 augmentation part      199.7955012 magnetization 

  free energy =  -0.143421466741E+04  energy without entropy=  -0.143418104119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5617: real time    0.5621
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.59878-17087.16416-17183.93393   112.24474  -378.90914  -181.96121
  Hartree  2567.74135  2661.75698  2546.23740    -5.08749  -358.07761  -161.24313
  E(xc)   -3991.24202 -3994.95596 -3992.81633     0.17581    -0.62753    -0.04606
  Local    2304.67880  2137.66824  2340.50972   -97.78917   749.78827   346.48694
  n-local -2682.95230 -2682.95230 -2682.95230     0.00000     0.00000     0.00000
  augment  1411.27532  1411.27532  1411.27532     0.00000     0.00000     0.00000
  Kinetic 10515.38683 10507.43215 10509.79068    -0.37036   -12.19632     0.78818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.34229   -22.57121   -27.52092     9.17353    -0.02234     4.02472
  in kB     -12.31923   -16.03364   -19.54971     6.51650    -0.01587     2.85899
  external pressure =      -15.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.77 kB
  Total+kin.     4.670       2.329       1.321       3.704       0.149       3.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.21466741 eV

  energy  without entropy=    -1434.18104119  energy(sigma->0) =    -1434.20345867
 
 d Force = 0.2828412E+00[ 0.147E+00, 0.419E+00]  d Energy = 0.2825929E+00 0.248E-03
 d Force = 0.6534057E+01[ 0.439E+01, 0.868E+01]  d Ewald  = 0.6534507E+01-0.450E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.214667  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.815980 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5226: real time    0.6683
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4618.12       4596.75

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.3996: real time   15.7870


--------------------------------------- Iteration   1032(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0655
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6939: real time    3.6942
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8496

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2765636E+00  (-0.3718489E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7814138 magnetization 

  free energy =  -0.143449120227E+04  energy without entropy=  -0.143445356722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1032(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0662
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6654: real time    3.6657
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8064: real time    3.8268

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6976834E-02  (-0.7603146E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7782555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.0390  1.9986  1.9575  1.9575  1.3713  1.3713  1.3903  1.1751  1.1751  1.0366
  0.8565  0.8565  0.7499  0.7499  0.5264  0.5264  0.5596  0.5596  0.6379  0.6078
  0.6078  0.4103  0.4103  0.2249  0.4475  0.4475  0.4224  0.4224  0.3486  0.3486
  0.2904  0.3184  0.3184  0.3635  0.3635  0.3686  0.3686

  free energy =  -0.143449817911E+04  energy without entropy=  -0.143446067912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1032(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0770
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3395: real time    3.3398
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4900: real time    3.5118

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2963770E-03  (-0.4163468E-03)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7784251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.0837  1.9864  1.9864  1.9814  1.3584  1.3584  1.3562  1.2079  1.2079  1.0931
  0.8262  0.8262  0.8587  0.8587  0.6579  0.6579  0.5342  0.5342  0.6333  0.5661
  0.5661  0.4400  0.4400  0.2429  0.2429  0.4728  0.4728  0.3415  0.3415  0.3186
  0.3691  0.3691  0.4217  0.4217  0.3515  0.3515  0.3649  0.3649

  free energy =  -0.143449847548E+04  energy without entropy=  -0.143446094972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1032(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0941
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1942: real time    2.1945
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2830: real time    2.3169

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2731226E-04  (-0.4904875E-04)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7784251 magnetization 

  free energy =  -0.143449850280E+04  energy without entropy=  -0.143446110074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.94865-17094.30917-17182.77285   114.31892  -373.43935  -178.01757
  Hartree  2571.09977  2654.01628  2545.47519    -0.39146  -352.48476  -156.86218
  E(xc)   -3990.77711 -3994.68418 -3992.58353     0.37387    -0.62765    -0.15340
  Local    2300.11388  2151.57476  2339.92862  -104.82879   738.68200   337.46728
  n-local -2682.34723 -2682.34723 -2682.34723     0.00000     0.00000     0.00000
  augment  1411.30281  1411.30281  1411.30281     0.00000     0.00000     0.00000
  Kinetic 10514.53993 10506.49340 10508.14203    -0.86020   -12.14570     1.16576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.64807   -23.58481   -28.48644     8.61233    -0.01547     3.59989
  in kB     -13.24681   -16.75366   -20.23558     6.11784    -0.01099     2.55721
  external pressure =      -16.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.00 kB
  Total+kin.     3.394       1.956       0.640       3.148       0.176       3.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.49850280 eV

  energy  without entropy=    -1434.46110074  energy(sigma->0) =    -1434.48603545
 
 d Force = 0.2843183E+00[ 0.146E+00, 0.422E+00]  d Energy = 0.2838354E+00 0.483E-03
 d Force = 0.6332962E+01[ 0.413E+01, 0.854E+01]  d Ewald  = 0.6333506E+01-0.543E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.498503  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.099815 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5329: real time    0.7104
    FEWALD:  cpu time    0.0077: real time    0.0095

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4618.55       4592.95

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.3491: real time   15.7241


--------------------------------------- Iteration   1033(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7028: real time    3.7041
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8294: real time    3.8559

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2679380E+00  (-0.4034978E-02)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7667629 magnetization 

  free energy =  -0.143476641350E+04  energy without entropy=  -0.143472306836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1033(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0640
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6647: real time    3.6651
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0583: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8260

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7695024E-02  (-0.8306094E-02)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7624194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.0373  2.0373  1.6660  1.5539  1.5539  1.2449  1.2449  1.0122  1.0122  1.0787
  0.9910  0.9910  0.7969  0.7969  0.6651  0.6651  0.4976  0.4976  0.4579  0.4579
  0.2611  0.3983  0.3983  0.2940  0.2940  0.5415  0.5282  0.5282  0.3062  0.3550
  0.3550  0.4228  0.4228  0.4065  0.3793

  free energy =  -0.143477410852E+04  energy without entropy=  -0.143473057308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1033(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0674: real time    0.0972
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5447: real time    3.5450
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7063: real time    3.7376

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3649058E-03  (-0.4888645E-03)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7622647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0398  2.0398  1.6404  1.5621  1.5621  1.1674  1.1674  1.0768  1.0768  1.0341
  1.0341  0.9135  0.9135  0.9868  0.7442  0.7442  0.4889  0.4889  0.4517  0.4517
  0.5299  0.5299  0.3980  0.3980  0.2925  0.2925  0.2715  0.5224  0.4660  0.4660
  0.3237  0.3614  0.3614  0.3825  0.3825  0.4024

  free energy =  -0.143477447343E+04  energy without entropy=  -0.143473103172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1033(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0921
    SETDIJ:  cpu time    0.0260: real time    0.0275
     EDDAV:  cpu time    2.1871: real time    2.1873
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2503: real time    2.3090

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.8620111E-05  (-0.5661750E-04)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7622647 magnetization 

  free energy =  -0.143477448205E+04  energy without entropy=  -0.143473089158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0431
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.83816-17101.12871-17181.94918   115.30365  -367.84878  -174.39994
  Hartree  2574.41127  2646.26693  2544.61841     3.80760  -346.57847  -152.68263
  E(xc)   -3990.30528 -3994.37714 -3992.32892     0.57830    -0.62762    -0.25932
  Local    2295.20831  2165.14878  2339.76295  -110.24640   727.10330   328.96689
  n-local -2681.76565 -2681.76565 -2681.76565     0.00000     0.00000     0.00000
  augment  1411.33646  1411.33646  1411.33646     0.00000     0.00000     0.00000
  Kinetic 10513.59206 10505.60122 10506.61045    -1.41113   -11.96218     1.55463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.99246   -24.54959   -29.34696     8.03202     0.08625     3.17963
  in kB     -14.20181   -17.43900   -20.84686     5.70561     0.06127     2.25867
  external pressure =      -17.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.24 kB
  Total+kin.     2.139       1.599      -0.003       2.577       0.283       2.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.77448205 eV

  energy  without entropy=    -1434.73089158  energy(sigma->0) =    -1434.75995189
 
 d Force = 0.2766962E+00[ 0.138E+00, 0.416E+00]  d Energy = 0.2759792E+00 0.717E-03
 d Force = 0.5884626E+01[ 0.363E+01, 0.814E+01]  d Ewald  = 0.5885197E+01-0.572E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.774482  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.375795 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5414: real time    0.6158
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4619.81       4589.02

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.5306: real time   15.8608


--------------------------------------- Iteration   1034(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0786
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7109: real time    3.7112
       DOS:  cpu time    0.0021: real time    0.0044
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8363: real time    3.8814

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2518040E+00  (-0.5347221E-02)
 number of electron     896.0000421 magnetization 
 augmentation part      199.7503380 magnetization 

  free energy =  -0.143502627745E+04  energy without entropy=  -0.143497576761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1034(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0713
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6495: real time    3.6499
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8167

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8839079E-02  (-0.9567222E-02)
 number of electron     896.0000421 magnetization 
 augmentation part      199.7450720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.0615  2.0615  1.7373  1.6485  1.4628  1.2603  1.2603  1.0348  1.0348  1.0779
  1.0779  1.0491  1.0491  0.9843  0.7373  0.7373  0.4856  0.4856  0.5943  0.5943
  0.4982  0.4982  0.5377  0.2842  0.2842  0.2651  0.4074  0.4074  0.3153  0.3747
  0.3747  0.4722  0.4379  0.4379  0.4264  0.3595  0.3595  0.3790

  free energy =  -0.143503511653E+04  energy without entropy=  -0.143498495995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1034(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0773
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4570: real time    3.4573
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0648: real time    0.0649
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5920: real time    3.6357

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4145609E-03  (-0.5213115E-03)
 number of electron     896.0000421 magnetization 
 augmentation part      199.7464965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.0690  2.0690  1.7318  1.7318  1.4547  1.2440  1.2440  1.0952  1.0952  1.0592
  1.0592  1.0432  1.0432  0.9850  0.7385  0.7385  0.5487  0.5487  0.4774  0.4774
  0.5930  0.5930  0.5398  0.4527  0.4527  0.4060  0.4060  0.2842  0.2842  0.4955
  0.2716  0.4436  0.4436  0.3165  0.3777  0.3777  0.3562  0.3562  0.3782

  free energy =  -0.143503553109E+04  energy without entropy=  -0.143498555754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1034(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0737
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1912: real time    2.1914
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2540: real time    2.2926

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3927598E-04  (-0.5500086E-04)
 number of electron     896.0000421 magnetization 
 augmentation part      199.7464965 magnetization 

  free energy =  -0.143503557036E+04  energy without entropy=  -0.143498553309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.12865-17107.55998-17181.44311   115.24151  -362.17161  -171.16441
  Hartree  2578.16649  2639.73895  2543.79578     7.27899  -340.85835  -148.89785
  E(xc)   -3989.83998 -3994.04699 -3992.05959     0.78190    -0.62966    -0.36066
  Local    2289.49848  2177.18009  2339.96965  -113.83841   715.58446   321.27716
  n-local -2681.22210 -2681.22210 -2681.22210     0.00000     0.00000     0.00000
  augment  1411.36570  1411.36570  1411.36570     0.00000     0.00000     0.00000
  Kinetic 10512.56268 10504.76015 10505.15774    -2.00549   -11.61555     1.95751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.22885   -25.41566   -30.06741     7.45849     0.30929     2.81174
  in kB     -15.08008   -18.05422   -21.35863     5.29820     0.21970     1.99734
  external pressure =      -18.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.57 kB
  Total+kin.     1.013       1.290      -0.582       2.009       0.489       2.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.03557036 eV

  energy  without entropy=    -1434.98553309  energy(sigma->0) =    -1435.01889127
 
 d Force = 0.2617999E+00[ 0.122E+00, 0.401E+00]  d Energy = 0.2610883E+00 0.712E-03
 d Force = 0.5215420E+01[ 0.291E+01, 0.752E+01]  d Ewald  = 0.5215961E+01-0.541E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.035570  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.636883 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5409: real time    0.6284
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4623.47       4589.44

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4415: real time   15.8171


--------------------------------------- Iteration   1035(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0784
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7412: real time    3.7416
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.9095

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2297335E+00  (-0.6914933E-02)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7350124 magnetization 

  free energy =  -0.143526526464E+04  energy without entropy=  -0.143521007805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1035(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0881
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6291: real time    3.6294
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7694: real time    3.8122

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1026359E-01  (-0.1094065E-01)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7288425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1627  1.7886  1.7886  1.6678  1.3974  1.3974  1.3954  1.1179  1.0874  0.7684
  0.7684  0.9243  0.9243  0.8940  0.8940  0.5269  0.5269  0.6013  0.6013  0.4749
  0.4749  0.5277  0.5277  0.2652  0.2652  0.5164  0.3856  0.3856  0.4502  0.4502
  0.3600  0.3600  0.3081  0.3632  0.3632  0.3279

  free energy =  -0.143527552823E+04  energy without entropy=  -0.143522016054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1035(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0597
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5008: real time    3.5012
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6309: real time    3.6585

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5030942E-03  (-0.6284818E-03)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7306627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.0346  2.0346  1.7874  1.7874  1.3735  1.3735  1.2396  1.1854  1.1854  0.9950
  0.9950  0.7628  0.7628  0.8341  0.8341  0.4938  0.4938  0.6212  0.6212  0.5672
  0.5672  0.6099  0.4735  0.4735  0.5124  0.3645  0.3645  0.2852  0.2852  0.4501
  0.4399  0.2913  0.3627  0.3627  0.3557  0.3557  0.3134

  free energy =  -0.143527603133E+04  energy without entropy=  -0.143522093603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1035(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1455
    SETDIJ:  cpu time    0.0255: real time    0.0264
     EDDAV:  cpu time    2.3803: real time    2.3805
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5036: real time    2.5526

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4087768E-04  (-0.7473697E-04)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7306627 magnetization 

  free energy =  -0.143527607221E+04  energy without entropy=  -0.143522071699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5637: real time    0.5641
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.72044-17113.54225-17181.22622   114.18014  -356.45363  -168.35733
  Hartree  2582.23578  2633.54336  2542.60598    10.09605  -335.06245  -145.43624
  E(xc)   -3989.40934 -3993.71426 -3991.79634     0.97963    -0.63107    -0.46040
  Local    2282.82619  2188.35475  2340.79915  -115.75242   703.87523   314.34604
  n-local -2680.74863 -2680.74863 -2680.74863     0.00000     0.00000     0.00000
  augment  1411.32693  1411.32693  1411.32693     0.00000     0.00000     0.00000
  Kinetic 10511.49323 10504.01943 10503.80507    -2.59847   -11.11135     2.35527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.62777   -26.39216   -30.86554     6.90493     0.61673     2.44735
  in kB     -16.07382   -18.74789   -21.92559     4.90498     0.43810     1.73849
  external pressure =      -18.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.18 kB
  Total+kin.    -0.176       0.876      -1.247       1.455       0.768       2.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.27607221 eV

  energy  without entropy=    -1435.22071699  energy(sigma->0) =    -1435.25762047
 
 d Force = 0.2409988E+00[ 0.101E+00, 0.381E+00]  d Energy = 0.2405018E+00 0.497E-03
 d Force = 0.4356580E+01[ 0.200E+01, 0.671E+01]  d Ewald  = 0.4357083E+01-0.503E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1365


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.276072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.877385 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5319: real time    0.7030
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4623.19       4586.62

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.7210: real time   16.1811


--------------------------------------- Iteration   1036(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0629
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6889: real time    3.6893
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8164: real time    3.8426

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2053826E+00  (-0.5744553E-02)
 number of electron     896.0000384 magnetization 
 augmentation part      199.7166068 magnetization 

  free energy =  -0.143548141389E+04  energy without entropy=  -0.143542319642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1036(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.0861
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6256: real time    3.6260
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7539: real time    3.8083

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9460898E-02  (-0.1011373E-01)
 number of electron     896.0000384 magnetization 
 augmentation part      199.7124338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2107  2.2107  1.7737  1.7737  1.3501  1.3501  1.3461  1.3461  1.1697  1.0604
  1.0604  0.8958  0.8958  0.7644  0.7644  0.7617  0.6679  0.6679  0.5216  0.5216
  0.5563  0.5563  0.4721  0.4721  0.4082  0.4082  0.4955  0.4571  0.4571  0.2750
  0.2750  0.2937  0.3488  0.3488  0.3263  0.3566  0.3962  0.3962  0.3925

  free energy =  -0.143549087479E+04  energy without entropy=  -0.143543246135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1036(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0641
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4663: real time    3.4669
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6019: real time    3.6256

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4213906E-03  (-0.5665594E-03)
 number of electron     896.0000384 magnetization 
 augmentation part      199.7130228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1044  2.1044  1.9977  1.4556  1.4556  1.2006  1.2006  1.3627  1.2978  0.9103
  0.9103  0.7125  0.7125  0.7165  0.6165  0.6165  0.5426  0.5426  0.5882  0.4958
  0.4958  0.4274  0.4274  0.3939  0.3939  0.2625  0.4617  0.4617  0.2962  0.2962
  0.3814  0.3814  0.3269  0.3848  0.3617

  free energy =  -0.143549129618E+04  energy without entropy=  -0.143543309959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1036(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0885
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2624: real time    2.2627
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3298: real time    2.3788

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3460917E-04  (-0.6085410E-04)
 number of electron     896.0000384 magnetization 
 augmentation part      199.7130228 magnetization 

  free energy =  -0.143549133079E+04  energy without entropy=  -0.143543315991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0807: real time    0.0807
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.55004-17119.01970-17181.26209   112.17033  -350.74941  -166.01293
  Hartree  2586.38724  2627.75331  2541.77986    12.29734  -329.35821  -142.34707
  E(xc)   -3989.01678 -3993.37831 -3991.54083     1.17142    -0.62780    -0.55072
  Local    2275.45186  2198.66295  2341.54067  -116.06622   692.23535   308.29079
  n-local -2680.37168 -2680.37168 -2680.37168     0.00000     0.00000     0.00000
  augment  1411.24932  1411.24932  1411.24932     0.00000     0.00000     0.00000
  Kinetic 10510.43783 10503.40410 10502.57192    -3.17640   -10.47969     2.70745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.04373   -27.33150   -31.66431     6.39647     1.02023     2.08754
  in kB     -17.07966   -19.41515   -22.49300     4.54379     0.72473     1.48290
  external pressure =      -19.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.94 kB
  Total+kin.    -1.324       0.459      -1.941       0.932       1.129       1.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.49133079 eV

  energy  without entropy=    -1435.43315991  energy(sigma->0) =    -1435.47194050
 
 d Force = 0.2156688E+00[ 0.761E-01, 0.355E+00]  d Energy = 0.2152586E+00 0.410E-03
 d Force = 0.3342768E+01[ 0.953E+00, 0.573E+01]  d Ewald  = 0.3343182E+01-0.414E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.491331  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.092643 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5281: real time    0.6224
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4624.45       4583.81

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4603: real time   15.8855


--------------------------------------- Iteration   1037(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1293
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7387: real time    3.7391
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8658: real time    3.9606

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1764172E+00  (-0.5853532E-02)
 number of electron     896.0000264 magnetization 
 augmentation part      199.7010215 magnetization 

  free energy =  -0.143566771337E+04  energy without entropy=  -0.143560894558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1037(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0776
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6413: real time    3.6416
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8173

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9295424E-02  (-0.9965102E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.6973840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.1065  2.1065  2.1239  1.4798  1.4798  1.3892  1.3892  1.2127  1.2127  0.9575
  0.9575  0.8069  0.8069  0.6717  0.6717  0.6857  0.5948  0.5948  0.4313  0.4313
  0.5812  0.4814  0.4814  0.4535  0.4535  0.2600  0.3664  0.3664  0.3038  0.3173
  0.3173  0.3287  0.4651  0.4380  0.4090  0.4090  0.3871

  free energy =  -0.143567700879E+04  energy without entropy=  -0.143561835192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1037(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4766: real time    3.4769
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6117: real time    3.6441

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3978941E-03  (-0.5665909E-03)
 number of electron     896.0000265 magnetization 
 augmentation part      199.6991092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.1036  2.1036  2.1168  1.4890  1.4890  1.4592  1.2256  1.2256  1.2561  0.9845
  0.9845  0.8174  0.8174  0.6803  0.6803  0.6867  0.5752  0.5752  0.4499  0.4499
  0.3752  0.3752  0.5587  0.4860  0.4860  0.4821  0.4821  0.4772  0.2889  0.2889
  0.4097  0.4097  0.3829  0.3829  0.3264  0.3264  0.3207  0.3899

  free energy =  -0.143567740669E+04  energy without entropy=  -0.143561869480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1037(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0611
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2427: real time    2.2430
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3066: real time    2.3318

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3564354E-04  (-0.5802025E-04)
 number of electron     896.0000265 magnetization 
 augmentation part      199.6991092 magnetization 

  free energy =  -0.143567744233E+04  energy without entropy=  -0.143561875004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5599: real time    0.5603
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.59254-17123.94543-17181.50749   109.26554  -345.11767  -164.15106
  Hartree  2591.00607  2623.07856  2541.01825    13.77691  -323.74108  -139.79711
  E(xc)   -3988.66758 -3993.04208 -3991.29006     1.34993    -0.61814    -0.62989
  Local    2267.09357  2207.45179  2342.58890  -114.78528   680.69630   303.32995
  n-local -2680.09353 -2680.09353 -2680.09353     0.00000     0.00000     0.00000
  augment  1411.15300  1411.15300  1411.15300     0.00000     0.00000     0.00000
  Kinetic 10509.42747 10502.87777 10501.43928    -3.67138    -9.74098     3.00022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.30502   -28.15139   -32.32313     5.93572     1.47843     1.75210
  in kB     -17.97562   -19.99757   -22.96100     4.21648     1.05021     1.24462
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -1.59 kB
  Total+kin.    -2.309       0.096      -2.558       0.444       1.541       1.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67744233 eV

  energy  without entropy=    -1435.61875004  energy(sigma->0) =    -1435.65787823
 
 d Force = 0.1866827E+00[ 0.471E-01, 0.326E+00]  d Energy = 0.1861115E+00 0.571E-03
 d Force = 0.2213473E+01[-0.204E+00, 0.463E+01]  d Ewald  = 0.2213800E+01-0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.677442  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.278755 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5378: real time    0.6342
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4624.88       4585.64

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5365: real time   15.9691


--------------------------------------- Iteration   1038(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0722
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7079: real time    3.7105
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8349: real time    3.8731

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1457452E+00  (-0.4628705E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6884333 magnetization 

  free energy =  -0.143582315193E+04  energy without entropy=  -0.143576517109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1038(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0720
    SETDIJ:  cpu time    0.0254: real time    0.0274
     EDDAV:  cpu time    3.6868: real time    3.6876
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8180: real time    3.8557

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7520925E-02  (-0.8180831E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6853045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.1761  2.0486  1.8697  1.8697  1.2533  1.2533  1.2709  1.2583  1.2583  0.9326
  0.9326  0.7564  0.7564  0.5946  0.5946  0.6192  0.6192  0.6106  0.3765  0.3765
  0.4174  0.4174  0.4208  0.4208  0.2772  0.2772  0.4402  0.4402  0.3296  0.3296
  0.3924  0.3897  0.3897  0.3859  0.3859

  free energy =  -0.143583067285E+04  energy without entropy=  -0.143577270748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1038(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0614
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.4515: real time    3.4518
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5807: real time    3.6081

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3491312E-03  (-0.4709221E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6854555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.1899  2.0347  1.8870  1.8870  1.2495  1.2495  1.2634  1.2634  1.2389  0.9957
  0.9957  0.7294  0.7294  0.7015  0.7015  0.5824  0.5824  0.6142  0.3661  0.3661
  0.4576  0.4576  0.2617  0.2617  0.4381  0.4381  0.4190  0.4190  0.3243  0.3243
  0.3695  0.3695  0.4020  0.4020  0.3830  0.3830

  free energy =  -0.143583102198E+04  energy without entropy=  -0.143577323524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1038(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0597
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1469: real time    2.1471
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2079: real time    2.2346

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2798026E-04  (-0.4842686E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6854555 magnetization 

  free energy =  -0.143583104997E+04  energy without entropy=  -0.143577313847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5669: real time    0.5673
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0022
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.85646-17128.28023-17181.91524   105.52034  -339.61962  -162.78134
  Hartree  2595.92203  2619.00330  2540.19565    14.59472  -318.25375  -137.62108
  E(xc)   -3988.37368 -3992.70742 -3991.05547     1.51110    -0.59858    -0.69596
  Local    2257.78925  2215.13848  2343.91736  -112.01877   669.38807   299.27351
  n-local -2679.92779 -2679.92779 -2679.92779     0.00000     0.00000     0.00000
  augment  1411.03526  1411.03526  1411.03526     0.00000     0.00000     0.00000
  Kinetic 10508.55152 10502.43409 10500.43442    -4.04847    -8.93639     3.21989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.49135   -28.93579   -32.94730     5.55892     1.97974     1.39502
  in kB     -18.81835   -20.55478   -23.40438     3.94883     1.40632     0.99096
  external pressure =      -20.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.21 kB
  Total+kin.    -3.192      -0.275      -3.171       0.019       1.994       0.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.83104997 eV

  energy  without entropy=    -1435.77313847  energy(sigma->0) =    -1435.81174613
 
 d Force = 0.1541760E+00[ 0.145E-01, 0.294E+00]  d Energy = 0.1536076E+00 0.568E-03
 d Force = 0.1005867E+01[-0.143E+01, 0.344E+01]  d Ewald  = 0.1006115E+01-0.248E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.831050  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.432363 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5323: real time    0.6521
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4621.22       4587.89

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3966: real time   15.7345


--------------------------------------- Iteration   1039(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0645
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    3.7024: real time    3.7028
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8311: real time    3.8624

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1091904E+00  (-0.5363461E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6769607 magnetization 

  free energy =  -0.143594021236E+04  energy without entropy=  -0.143588304114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1039(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6485: real time    3.6489
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8114

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8582126E-02  (-0.9194262E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6756530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.1664  2.0464  1.8565  1.8565  1.3678  1.3678  1.2610  1.1925  1.1925  1.1025
  1.1025  0.8354  0.8354  0.7133  0.7133  0.5503  0.5503  0.6227  0.5495  0.5495
  0.3614  0.3614  0.2614  0.2614  0.4141  0.4141  0.4327  0.4327  0.3095  0.3095
  0.4010  0.4010  0.4084  0.4084  0.3730  0.3730  0.4111  0.4111

  free energy =  -0.143594879449E+04  energy without entropy=  -0.143589161189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1039(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0658
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3354: real time    3.3359
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4670: real time    3.4989

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3964249E-03  (-0.4929306E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6750609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1702  1.9472  1.9080  1.9080  1.3500  1.3500  1.2536  1.2199  1.2199  1.1424
  1.1424  0.8322  0.8322  0.7521  0.7521  0.5686  0.5686  0.6588  0.5798  0.5798
  0.3870  0.3870  0.3593  0.3593  0.4415  0.4415  0.4417  0.4417  0.4059  0.4059
  0.2729  0.2854  0.2854  0.2972  0.4202  0.4202  0.4010  0.3832  0.3520

  free energy =  -0.143594919091E+04  energy without entropy=  -0.143589200515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1039(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0617: real time    0.0809
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.1941: real time    2.1943
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2827: real time    2.3015

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3624268E-04  (-0.5087536E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6750609 magnetization 

  free energy =  -0.143594922716E+04  energy without entropy=  -0.143589206706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5592: real time    0.5596
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.38148-17131.99669-17182.43449   100.99223  -334.31434  -161.90126
  Hartree  2601.11400  2615.64199  2539.67370    14.73082  -312.96975  -135.84030
  E(xc)   -3988.13398 -3992.37314 -3990.83605     1.65747    -0.56841    -0.74912
  Local    2247.68625  2221.68053  2345.17643  -107.82078   658.42614   296.13767
  n-local -2679.87355 -2679.87355 -2679.87355     0.00000     0.00000     0.00000
  augment  1410.91771  1410.91771  1410.91771     0.00000     0.00000     0.00000
  Kinetic 10507.86040 10502.06033 10499.57102    -4.28426    -8.10482     3.36312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.44212   -29.57429   -33.43671     5.27547     2.46882     1.01012
  in kB     -19.49374   -21.00834   -23.75204     3.74748     1.75375     0.71755
  external pressure =      -21.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.71 kB
  Total+kin.    -3.860      -0.575      -3.704      -0.336       2.451       0.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.94922716 eV

  energy  without entropy=    -1435.89206706  energy(sigma->0) =    -1435.93017379
 
 d Force = 0.1187357E+00[-0.210E-01, 0.258E+00]  d Energy = 0.1181772E+00 0.559E-03
 d Force =-0.2394510E+00[-0.269E+01, 0.221E+01]  d Ewald  =-0.2392973E+00-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1327


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.949227  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.550540 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5277: real time    0.6053
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4624.45       4586.77

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.2975: real time   15.5906


--------------------------------------- Iteration   1040(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0737
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.7229: real time    3.7233
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.8872

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7155342E-01  (-0.5813251E-02)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6691948 magnetization 

  free energy =  -0.143602074434E+04  energy without entropy=  -0.143596252948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1040(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0734
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5898: real time    3.5902
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7334: real time    3.7598

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8370615E-02  (-0.8984676E-02)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6665486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.1501  2.1501  1.7667  1.5254  1.3232  1.3232  1.3363  1.3363  1.0965  1.0965
  0.8004  0.8004  0.5720  0.5720  0.6825  0.6825  0.6628  0.6628  0.4984  0.4984
  0.4072  0.4072  0.3502  0.3502  0.2573  0.2573  0.3213  0.4104  0.4104  0.3844
  0.3844  0.3681  0.4594  0.4594  0.4069  0.4257

  free energy =  -0.143602911495E+04  energy without entropy=  -0.143597102800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1040(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1049
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4038: real time    3.4043
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5814: real time    3.6055

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3854736E-03  (-0.4849578E-03)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6673742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.1500  2.1500  1.7851  1.5597  1.3247  1.3247  1.3367  1.3367  1.0905  1.0905
  0.8016  0.8016  0.6922  0.6922  0.5727  0.5727  0.7353  0.7353  0.4980  0.4980
  0.5233  0.5233  0.3081  0.3081  0.3985  0.3985  0.2815  0.2815  0.3919  0.3919
  0.4696  0.4461  0.3863  0.3863  0.3993  0.3802  0.3214

  free energy =  -0.143602950043E+04  energy without entropy=  -0.143597138278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1040(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0729
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1986: real time    2.1988
       DOS:  cpu time    0.0020: real time    0.6805
    --------------------------------------------
      LOOP:  cpu time    2.2676: real time    2.9768

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4107561E-04  (-0.5256766E-04)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6673742 magnetization 

  free energy =  -0.143602954150E+04  energy without entropy=  -0.143597142638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0399: real time    0.0401
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.23270-17135.07982-17183.01245    95.74017  -329.25874  -161.49677
  Hartree  2606.36292  2612.90348  2539.28479    14.25726  -308.01648  -134.43705
  E(xc)   -3987.95829 -3992.04974 -3990.63702     1.78519    -0.52331    -0.78748
  Local    2236.98670  2227.08108  2346.42724  -102.33996   648.05388   293.91403
  n-local -2679.92051 -2679.92051 -2679.92051     0.00000     0.00000     0.00000
  augment  1410.79611  1410.79611  1410.79611     0.00000     0.00000     0.00000
  Kinetic 10507.41333 10501.76775 10498.84102    -4.35689    -7.27243     3.43145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.18392   -30.13313   -33.85231     5.08577     2.98291     0.62418
  in kB     -20.02068   -21.40532   -24.04726     3.61272     2.11894     0.44339
  external pressure =      -21.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.13 kB
  Total+kin.    -4.338      -0.851      -4.197      -0.617       2.935       0.226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02954150 eV

  energy  without entropy=    -1435.97142638  energy(sigma->0) =    -1436.01016980
 
 d Force = 0.8073527E-01[-0.592E-01, 0.221E+00]  d Energy = 0.8031435E-01 0.421E-03
 d Force =-0.1487682E+01[-0.394E+01, 0.964E+00]  d Ewald  =-0.1487602E+01-0.791E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1144


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.029542  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.630854 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5182: real time    0.5877
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4624.88       4588.73

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3675: real time   16.7536


--------------------------------------- Iteration   1041(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1001
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7498: real time    3.7503
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8775: real time    3.9419

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3120862E-01  (-0.6616337E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6628269 magnetization 

  free energy =  -0.143606070905E+04  energy without entropy=  -0.143599954780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1041(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.1075
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5979: real time    3.5984
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7590: real time    3.8032

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8885099E-02  (-0.9526155E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6613073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.1350  2.1350  1.7644  1.7644  1.3724  1.3724  1.2322  1.2322  1.1574  1.0874
  0.9324  0.9324  0.8150  0.8150  0.7150  0.7150  0.6022  0.6022  0.5687  0.5687
  0.4695  0.4695  0.3326  0.3326  0.2700  0.2700  0.5360  0.3830  0.3830  0.4368
  0.4368  0.3234  0.3474  0.3474  0.4174  0.4174  0.3846  0.4224  0.4581

  free energy =  -0.143606959415E+04  energy without entropy=  -0.143600850292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1041(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0602: real time    0.0956
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.4144: real time    3.4151
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5690: real time    3.6056

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4400858E-03  (-0.5096320E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6609743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.2018  2.2018  1.6520  1.4429  1.4429  1.2689  1.2689  1.2970  1.1609  0.9604
  0.9604  0.8356  0.8356  0.6772  0.6528  0.6528  0.5770  0.5770  0.2641  0.2641
  0.4487  0.4487  0.3224  0.3224  0.5048  0.5048  0.2975  0.4440  0.4440  0.3492
  0.3492  0.3849  0.3849  0.4367  0.4278

  free energy =  -0.143607003423E+04  energy without entropy=  -0.143600907897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1041(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0659
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2459: real time    2.2462
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3083: real time    2.3402

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4231119E-04  (-0.5806677E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6609743 magnetization 

  free energy =  -0.143607007655E+04  energy without entropy=  -0.143600897402E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0363: real time    0.0364
    FORNL :  cpu time    0.5568: real time    0.5587
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17140.49633-17137.52801-17183.59816    89.82487  -324.50526  -161.54415
  Hartree  2611.81951  2611.16096  2539.32499    13.00305  -303.35703  -133.44944
  E(xc)   -3987.85427 -3991.73896 -3990.46770     1.89112    -0.46499    -0.81089
  Local    2225.72957  2231.06414  2347.43660   -95.53193   638.25140   292.61202
  n-local -2680.08939 -2680.08939 -2680.08939     0.00000     0.00000     0.00000
  augment  1410.66013  1410.66013  1410.66013     0.00000     0.00000     0.00000
  Kinetic 10507.22593 10501.48898 10498.23457    -4.25244    -6.46054     3.45426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.63633   -30.61364   -34.13042     4.93468     3.46359     0.26179
  in kB     -20.34205   -21.74665   -24.24483     3.50539     2.46039     0.18597
  external pressure =      -22.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.42 kB
  Total+kin.    -4.571      -1.103      -4.599      -0.862       3.404      -0.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07007655 eV

  energy  without entropy=    -1436.00897402  energy(sigma->0) =    -1436.04970904
 
 d Force = 0.4076599E-01[-0.992E-01, 0.181E+00]  d Energy = 0.4053504E-01 0.231E-03
 d Force =-0.2702178E+01[-0.515E+01,-0.255E+00]  d Ewald  =-0.2702153E+01-0.254E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1572


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.070077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.671389 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5278: real time    0.6653
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4626.28       4589.72

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4489: real time   15.9114


--------------------------------------- Iteration   1042(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0642
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6934: real time    3.6939
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8219: real time    3.8498

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8845971E-02  (-0.6786695E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.6583105 magnetization 

  free energy =  -0.143606118826E+04  energy without entropy=  -0.143599552732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1042(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5825: real time    3.5830
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7142: real time    3.7502

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8354609E-02  (-0.8993212E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.6569174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.2029  2.2029  1.5649  1.5649  1.4127  1.4127  1.3372  1.0897  1.0897  1.1995
  1.1510  0.8377  0.8377  0.7385  0.7385  0.6009  0.6009  0.6393  0.2431  0.2431
  0.5563  0.5563  0.4540  0.4540  0.3286  0.3286  0.3011  0.4985  0.4985  0.4574
  0.4574  0.3835  0.3835  0.3626  0.3626  0.4417  0.3924

  free energy =  -0.143606954287E+04  energy without entropy=  -0.143600383201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1042(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0665
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4366: real time    3.4370
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5686: real time    3.5999

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4132157E-03  (-0.5052538E-03)
 number of electron     895.9999711 magnetization 
 augmentation part      199.6564333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2054  2.2054  1.5546  1.5546  1.3524  1.3524  1.4335  1.2226  1.2226  1.2122
  1.2122  0.8771  0.8771  0.7665  0.7665  0.6480  0.6480  0.4931  0.4931  0.2384
  0.2384  0.4515  0.4515  0.3292  0.3292  0.5573  0.5573  0.5238  0.5238  0.2996
  0.3930  0.3930  0.3458  0.3458  0.4291  0.4291  0.4470  0.4152

  free energy =  -0.143606995609E+04  energy without entropy=  -0.143600422423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1042(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0624
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2207: real time    2.2211
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2934: real time    2.3108

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3680633E-04  (-0.5898044E-04)
 number of electron     895.9999711 magnetization 
 augmentation part      199.6564333 magnetization 

  free energy =  -0.143606999289E+04  energy without entropy=  -0.143600420253E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5522: real time    0.5525
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.27828-17139.35155-17184.14300    83.30793  -320.10178  -162.01077
  Hartree  2617.37507  2609.76904  2539.46485    11.29083  -298.96635  -132.87029
  E(xc)   -3987.82779 -3991.44873 -3990.33546     1.98207    -0.39416    -0.82677
  Local    2213.97389  2234.17686  2348.33240   -87.74066   629.06254   292.14762
  n-local -2680.34440 -2680.34440 -2680.34440     0.00000     0.00000     0.00000
  augment  1410.49366  1410.49366  1410.49366     0.00000     0.00000     0.00000
  Kinetic 10507.36951 10501.24284 10497.80414    -3.99403    -5.69593     3.46637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.86982   -31.09376   -34.35927     4.84614     3.90433    -0.09384
  in kB     -20.50791   -22.08770   -24.40739     3.44249     2.77347    -0.06666
  external pressure =      -22.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -3.66 kB
  Total+kin.    -4.616      -1.386      -4.970      -1.050       3.852      -0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.06999289 eV

  energy  without entropy=    -1436.00420253  energy(sigma->0) =    -1436.04806277
 
 d Force = 0.5736593E-04[-0.139E+00, 0.140E+00]  d Energy =-0.8365135E-04 0.141E-03
 d Force =-0.3849966E+01[-0.629E+01,-0.141E+01]  d Ewald  =-0.3849945E+01-0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.069993  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.671305 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5370: real time    0.6685
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36881.58 KBytes
  max/ min on nodes  :       4628.39       4592.53

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3417: real time   15.6974


--------------------------------------- Iteration   1043(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0717
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7717: real time    3.7722
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9015: real time    3.9378

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4971241E-01  (-0.6793200E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6549538 magnetization 

  free energy =  -0.143602024368E+04  energy without entropy=  -0.143594915188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1043(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0665
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5550: real time    3.5555
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0076: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6837: real time    3.7164

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8591131E-02  (-0.9237462E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6535346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2410  2.1320  1.6555  1.4817  1.4817  1.2872  1.2872  1.3186  1.1081  0.9923
  0.9923  0.8042  0.8042  0.7591  0.7591  0.6214  0.6214  0.5010  0.5010  0.5440
  0.5440  0.4627  0.4627  0.2668  0.2668  0.3503  0.3503  0.2975  0.2975  0.3873
  0.3873  0.3386  0.4296  0.4090  0.4090

  free energy =  -0.143602883481E+04  energy without entropy=  -0.143595782133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1043(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0857
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4009: real time    3.4012
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5311: real time    3.5825

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4117036E-03  (-0.5146558E-03)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6547731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2369  2.1268  1.8215  1.5271  1.5271  1.2891  1.2891  1.2276  1.0765  0.9753
  0.9753  0.8413  0.8413  0.7834  0.7834  0.6749  0.6749  0.5056  0.5056  0.4813
  0.4813  0.4106  0.4106  0.2692  0.2692  0.2801  0.2801  0.3498  0.3498  0.4934
  0.4934  0.3670  0.3670  0.3614  0.4322  0.4209

  free energy =  -0.143602924651E+04  energy without entropy=  -0.143595817425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1043(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0271
     EDDAV:  cpu time    2.3125: real time    2.3127
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3750: real time    2.4198

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2988638E-04  (-0.5960736E-04)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6547731 magnetization 

  free energy =  -0.143602927640E+04  energy without entropy=  -0.143595821038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0635: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17127.69691-17140.57315-17184.60164    76.25100  -316.08994  -162.85668
  Hartree  2622.81786  2609.02011  2540.05493     8.97138  -295.03026  -132.58103
  E(xc)   -3987.87522 -3991.18090 -3990.24476     2.05669    -0.31180    -0.83443
  Local    2202.15621  2236.23974  2348.77465   -78.88737   620.71722   292.33177
  n-local -2680.71706 -2680.71706 -2680.71706     0.00000     0.00000     0.00000
  augment  1410.31203  1410.31203  1410.31203     0.00000     0.00000     0.00000
  Kinetic 10507.77213 10500.99986 10497.54213    -3.59458    -4.98057     3.48021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.86243   -31.53085   -34.51119     4.79712     4.30466    -0.46015
  in kB     -20.50266   -22.39820   -24.51531     3.40767     3.05785    -0.32687
  external pressure =      -22.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.80 kB
  Total+kin.    -4.459      -1.669      -5.286      -1.196       4.277      -0.781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02927640 eV

  energy  without entropy=    -1435.95821038  energy(sigma->0) =    -1436.00558773
 
 d Force =-0.4046452E-01[-0.180E+00, 0.988E-01]  d Energy =-0.4071649E-01 0.252E-03
 d Force =-0.4901138E+01[-0.732E+01,-0.248E+01]  d Ewald  =-0.4901122E+01-0.157E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1475


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.029276  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.630589 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5369: real time    0.6609
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36890.58 KBytes
  max/ min on nodes  :       4630.50       4588.45

    ORTHCH:  cpu time    0.2597: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4344: real time   17.6688


--------------------------------------- Iteration   1044(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1039
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7717: real time    3.7720
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8984: real time    3.9663

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8880346E-01  (-0.6560700E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6557834 magnetization 

  free energy =  -0.143594044305E+04  energy without entropy=  -0.143586488536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1044(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1176
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6109: real time    3.6113
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7940: real time    3.8236

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7912769E-02  (-0.8536529E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6521223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2566  2.1244  1.7053  1.6297  1.6297  1.2642  1.2642  1.2595  1.2595  1.0178
  1.0178  0.9771  0.9771  0.6624  0.6624  0.7312  0.7312  0.6665  0.6665  0.4998
  0.4998  0.4810  0.4810  0.5359  0.2690  0.2690  0.2638  0.3286  0.3286  0.5047
  0.3276  0.3276  0.3618  0.3618  0.4198  0.4198  0.3896  0.4202

  free energy =  -0.143594835582E+04  energy without entropy=  -0.143587266427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1044(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0905
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4477: real time    3.4481
       DOS:  cpu time    0.0020: real time    0.0089
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5756: real time    3.6376

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3421148E-03  (-0.4916681E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6538755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2570  2.1239  1.6843  1.6843  1.6958  1.3511  1.3511  1.2595  1.0647  1.0647
  0.9871  0.9871  1.0195  0.8899  0.6602  0.6602  0.7406  0.6607  0.6607  0.5096
  0.5096  0.5503  0.4869  0.4869  0.2586  0.2586  0.4672  0.4672  0.2948  0.3370
  0.3370  0.3262  0.3262  0.3534  0.3534  0.3816  0.4284  0.4284  0.4209

  free energy =  -0.143594869793E+04  energy without entropy=  -0.143587318472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1044(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0678
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2940: real time    2.2944
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3559: real time    2.3906

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2518008E-04  (-0.6043094E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6538755 magnetization 

  free energy =  -0.143594872311E+04  energy without entropy=  -0.143587315424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0448
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.88095-17141.22809-17184.93222    68.71713  -312.50667  -164.03577
  Hartree  2628.22880  2608.90082  2540.80716     6.21381  -291.47327  -132.69595
  E(xc)   -3987.99347 -3990.93893 -3990.19472     2.11528    -0.22063    -0.83458
  Local    2190.27955  2237.20999  2348.99821   -69.20844   613.19093   293.27260
  n-local -2681.16650 -2681.16650 -2681.16650     0.00000     0.00000     0.00000
  augment  1410.11105  1410.11105  1410.11105     0.00000     0.00000     0.00000
  Kinetic 10508.40733 10500.77844 10497.48266    -3.07032    -4.29729     3.50843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.64567   -31.96470   -34.52584     4.76745     4.69306    -0.78527
  in kB     -20.34869   -22.70638   -24.52571     3.38660     3.33376    -0.55782
  external pressure =      -22.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -3.87 kB
  Total+kin.    -4.129      -1.978      -5.500      -1.310       4.698      -1.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.94872311 eV

  energy  without entropy=    -1435.87315424  energy(sigma->0) =    -1435.92353349
 
 d Force =-0.8025087E-01[-0.219E+00, 0.587E-01]  d Energy =-0.8055329E-01 0.302E-03
 d Force =-0.5830320E+01[-0.823E+01,-0.343E+01]  d Ewald  =-0.5830280E+01-0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1447


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0359

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.948723  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.550036 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5311: real time    0.6397
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36888.89 KBytes
  max/ min on nodes  :       4628.53       4584.38

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5869: real time   16.5920


--------------------------------------- Iteration   1045(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0639
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8011: real time    3.8015
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9266: real time    3.9547

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1273788E+00  (-0.6302134E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6558603 magnetization 

  free energy =  -0.143582131908E+04  energy without entropy=  -0.143574309352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1045(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0813
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6560: real time    3.6564
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8318

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8044937E-02  (-0.8661576E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6554286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.2039  2.2039  1.8973  1.6791  1.4842  1.4842  1.0628  1.0628  1.1047  1.1047
  0.9718  0.9718  0.8613  0.6865  0.6865  0.5401  0.5401  0.6427  0.2026  0.2940
  0.2940  0.5554  0.4403  0.4403  0.4905  0.4635  0.4635  0.3939  0.3939  0.2880
  0.3132  0.3132  0.3451  0.3797  0.4250  0.4250

  free energy =  -0.143582936402E+04  energy without entropy=  -0.143575117546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1045(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1126
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3688: real time    3.3692
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5479: real time    3.5761

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3708073E-03  (-0.4821771E-03)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6555666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1933  2.1933  1.8120  1.8120  1.4474  1.4474  1.1437  1.1437  1.2006  1.0524
  0.9024  0.9024  0.8726  0.6808  0.6808  0.5394  0.5394  0.6157  0.6157  0.6382
  0.2071  0.4551  0.4551  0.2831  0.2831  0.4698  0.4698  0.3891  0.3891  0.3059
  0.3059  0.3893  0.3893  0.3502  0.3502  0.4319  0.4319

  free energy =  -0.143582973483E+04  energy without entropy=  -0.143575159434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1045(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0588: real time    0.0797
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2072: real time    2.2074
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2926: real time    2.3141

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4126741E-04  (-0.5418925E-04)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6555666 magnetization 

  free energy =  -0.143582977610E+04  energy without entropy=  -0.143575166533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0015
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.96472-17141.36179-17185.10071    60.76952  -309.38430  -165.49854
  Hartree  2633.53088  2609.50048  2541.94357     2.95724  -288.18841  -132.98239
  E(xc)   -3988.16960 -3990.71852 -3990.18008     2.16217    -0.11970    -0.83034
  Local    2178.59769  2237.10990  2348.76179   -58.67190   606.40670   294.67849
  n-local -2681.68252 -2681.68252 -2681.68252     0.00000     0.00000     0.00000
  augment  1409.91942  1409.91942  1409.91942     0.00000     0.00000     0.00000
  Kinetic 10509.21258 10500.58347 10497.62522    -2.45595    -3.67090     3.55767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.18774   -32.28104   -34.34479     4.76108     5.04339    -1.07510
  in kB     -20.02340   -22.93110   -24.39710     3.38207     3.58261    -0.76371
  external pressure =      -22.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.80 kB
  Total+kin.    -3.606      -2.231      -5.568      -1.389       5.093      -1.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82977610 eV

  energy  without entropy=    -1435.75166533  energy(sigma->0) =    -1435.80373917
 
 d Force =-0.1186272E+00[-0.257E+00, 0.199E-01]  d Energy =-0.1189470E+00 0.320E-03
 d Force =-0.6614320E+01[-0.899E+01,-0.424E+01]  d Ewald  =-0.6614221E+01-0.995E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1417


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.829776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.431089 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5289: real time    0.7321
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36880.88 KBytes
  max/ min on nodes  :       4630.08       4583.67

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4961: real time   15.9537


--------------------------------------- Iteration   1046(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0878
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7455: real time    3.7459
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0652: real time    0.0653
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8764: real time    3.9292

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1619650E+00  (-0.5031655E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.6595439 magnetization 

  free energy =  -0.143566776983E+04  energy without entropy=  -0.143558983959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1046(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0888
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6572: real time    3.6576
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7963: real time    3.8400

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6504401E-02  (-0.7113192E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.6593032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.1957  2.1957  1.8648  1.8648  1.4024  1.4024  1.2875  1.1452  1.1452  1.0578
  0.9710  0.9710  0.8739  0.8739  0.8642  0.6532  0.6532  0.5692  0.5692  0.6533
  0.2139  0.4415  0.4415  0.2803  0.2803  0.4633  0.4633  0.4996  0.4996  0.3930
  0.3930  0.4550  0.4335  0.3066  0.3192  0.3418  0.3418  0.3742  0.3742

  free energy =  -0.143567427423E+04  energy without entropy=  -0.143559618505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1046(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0978
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3327: real time    3.3331
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4619: real time    3.5249

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3020864E-03  (-0.3968855E-03)
 number of electron     896.0000365 magnetization 
 augmentation part      199.6585984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.0396  2.0396  1.9438  1.5931  1.4224  1.4224  1.1503  1.1503  0.9392  0.9392
  0.7846  0.7846  0.9285  0.5576  0.5576  0.7293  0.7293  0.6054  0.6054  0.5946
  0.4219  0.4219  0.2643  0.2643  0.4230  0.4230  0.2934  0.3132  0.3398  0.3398
  0.4026  0.4026  0.3535  0.4362  0.4362

  free energy =  -0.143567457632E+04  energy without entropy=  -0.143559654390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1046(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1499
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1781: real time    2.1784
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2413: real time    2.3560

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4075886E-04  (-0.5207954E-04)
 number of electron     896.0000365 magnetization 
 augmentation part      199.6585984 magnetization 

  free energy =  -0.143567461708E+04  energy without entropy=  -0.143559650305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1959: real time    0.1960
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.08968-17141.02907-17185.07506    52.47072  -306.75064  -167.19459
  Hartree  2638.48960  2610.35439  2543.38018    -0.78653  -285.43438  -133.48987
  E(xc)   -3988.39524 -3990.51877 -3990.19826     2.19693    -0.01642    -0.82181
  Local    2167.46416  2236.38978  2348.08303   -47.33954   600.62388   296.54878
  n-local -2682.25611 -2682.25611 -2682.25611     0.00000     0.00000     0.00000
  augment  1409.73072  1409.73072  1409.73072     0.00000     0.00000     0.00000
  Kinetic 10510.15183 10500.45410 10498.01236    -1.77639    -3.07669     3.62213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.53622   -32.50644   -33.95462     4.76520     5.34575    -1.33537
  in kB     -19.56058   -23.09122   -24.11995     3.38500     3.79740    -0.94859
  external pressure =      -22.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.62 kB
  Total+kin.    -2.928      -2.446      -5.478      -1.440       5.455      -1.564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67461708 eV

  energy  without entropy=    -1435.59650305  energy(sigma->0) =    -1435.64857907
 
 d Force =-0.1548835E+00[-0.293E+00,-0.167E-01]  d Energy =-0.1551590E+00 0.276E-03
 d Force =-0.7233768E+01[-0.958E+01,-0.489E+01]  d Ewald  =-0.7233602E+01-0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.674617  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.275930 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5258: real time    0.6060
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.17 KBytes
  max/ min on nodes  :       4627.41       4587.19

    ORTHCH:  cpu time    0.2576: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3014: real time   15.7576


--------------------------------------- Iteration   1047(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.1102
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6910: real time    3.6913
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8308: real time    3.8915

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1961052E+00  (-0.5181428E-02)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6637906 magnetization 

  free energy =  -0.143547847112E+04  energy without entropy=  -0.143540321009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1047(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0738
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6712: real time    3.6716
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8404

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7054543E-02  (-0.7674449E-02)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6650890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.0186  2.0186  2.0060  1.5720  1.5720  1.2470  1.1371  1.1371  0.9919  0.9919
  0.9855  0.9855  0.8939  0.6302  0.6302  0.6693  0.6693  0.6917  0.6917  0.2641
  0.2641  0.5522  0.2605  0.4408  0.4408  0.5151  0.4280  0.4280  0.3397  0.3397
  0.3236  0.4395  0.4395  0.3904  0.3904  0.3709  0.4143

  free energy =  -0.143548552567E+04  energy without entropy=  -0.143541018664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1047(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0747: real time    0.1130
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4657: real time    3.4660
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6338: real time    3.6725

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3609753E-03  (-0.4339564E-03)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6641220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.0597  2.0597  1.8934  1.6208  1.6208  1.1592  1.1592  0.9940  0.9940  1.0016
  1.0016  0.9976  0.9060  0.8538  0.8538  0.6792  0.6792  0.6395  0.5993  0.5993
  0.4876  0.4876  0.2705  0.2705  0.2384  0.4524  0.4524  0.4183  0.4183  0.3175
  0.3175  0.3231  0.4238  0.4238  0.3785  0.3785  0.3767  0.4144

  free energy =  -0.143548588664E+04  energy without entropy=  -0.143541053043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1047(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1643: real time    2.1646
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2390: real time    2.2578

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2742370E-04  (-0.4491915E-04)
 number of electron     896.0000311 magnetization 
 augmentation part      199.6641220 magnetization 

  free energy =  -0.143548591407E+04  energy without entropy=  -0.143541052096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0085: real time    0.0085
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.40033-17140.29566-17184.82659    43.88166  -304.62845  -169.07462
  Hartree  2642.98932  2611.66250  2545.41705    -4.86464  -283.20265  -134.28021
  E(xc)   -3988.66070 -3990.34309 -3990.24759     2.22303     0.08836    -0.80848
  Local    2157.16114  2234.91537  2346.63085   -35.41835   595.87115   298.92422
  n-local -2682.83665 -2682.83665 -2682.83665     0.00000     0.00000     0.00000
  augment  1409.55638  1409.55638  1409.55638     0.00000     0.00000     0.00000
  Kinetic 10511.11344 10500.38154 10498.60249    -1.06463    -2.51664     3.69003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.70888   -32.59109   -33.33554     4.75707     5.61177    -1.54905
  in kB     -18.97287   -23.15135   -23.68017     3.37922     3.98637    -1.10038
  external pressure =      -21.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.30 kB
  Total+kin.    -2.110      -2.586      -5.213      -1.476       5.790      -1.753


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.48591407 eV

  energy  without entropy=    -1435.41052096  energy(sigma->0) =    -1435.46078303
 
 d Force =-0.1883692E+00[-0.326E+00,-0.506E-01]  d Energy =-0.1887030E+00 0.334E-03
 d Force =-0.7671370E+01[-0.998E+01,-0.536E+01]  d Ewald  =-0.7671138E+01-0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1261


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.485914  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.087227 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5330: real time    0.6149
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4626.14       4586.20

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4581: real time   15.8400


--------------------------------------- Iteration   1048(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0702
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7452: real time    3.7485
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8708: real time    3.9075

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2263639E+00  (-0.5934274E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6712167 magnetization 

  free energy =  -0.143525952270E+04  energy without entropy=  -0.143518881983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1048(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0652
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6820: real time    3.6824
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8184: real time    3.8421

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7841408E-02  (-0.8444365E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6708176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.0167  2.0167  1.3945  1.3945  1.3748  1.3748  1.1327  1.1327  1.1381  0.9940
  0.9940  0.9219  0.9219  0.8013  0.6623  0.6623  0.5503  0.5503  0.5443  0.4309
  0.4309  0.4840  0.4840  0.3644  0.3644  0.2492  0.3066  0.3066  0.3005  0.3536
  0.3536  0.4190  0.4190  0.4030  0.4030

  free energy =  -0.143526736410E+04  energy without entropy=  -0.143519673703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1048(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0722
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4549: real time    3.4553
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5957: real time    3.6216

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4103644E-03  (-0.4844989E-03)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6700936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.0121  2.0121  1.5360  1.2880  1.2880  1.3559  1.3559  1.2273  1.2273  0.9666
  0.9666  0.9459  0.9459  0.6395  0.6395  0.5994  0.5994  0.6716  0.6716  0.4284
  0.4284  0.4937  0.4937  0.5241  0.3548  0.3548  0.2462  0.3144  0.3144  0.2986
  0.3991  0.3991  0.4166  0.4166  0.3535  0.3535

  free energy =  -0.143526777447E+04  energy without entropy=  -0.143519705369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1048(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0316: real time    0.0993
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2858: real time    2.2860
       DOS:  cpu time    0.0019: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.3443: real time    2.4141

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2365214E-04  (-0.6277577E-04)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6700936 magnetization 

  free energy =  -0.143526779812E+04  energy without entropy=  -0.143519724562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.04551-17139.23423-17184.32908    35.06193  -303.03578  -171.09165
  Hartree  2646.93865  2613.15905  2547.73060    -9.38504  -281.36518  -135.27012
  E(xc)   -3988.96373 -3990.19974 -3990.33639     2.24261     0.19210    -0.79059
  Local    2147.84020  2232.97143  2344.62227   -22.86179   592.02323   301.68156
  n-local -2683.44585 -2683.44585 -2683.44585     0.00000     0.00000     0.00000
  augment  1409.37575  1409.37575  1409.37575     0.00000     0.00000     0.00000
  Kinetic 10512.03154 10500.35273 10499.38106    -0.34009    -1.97893     3.74520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.90043   -32.65234   -32.63312     4.71761     5.83543    -1.72560
  in kB     -18.39858   -23.19486   -23.18120     3.35119     4.14525    -1.22579
  external pressure =      -21.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.97 kB
  Total+kin.    -1.293      -2.733      -4.875      -1.510       6.090      -1.909


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26779812 eV

  energy  without entropy=    -1435.19724562  energy(sigma->0) =    -1435.24428062
 
 d Force =-0.2180695E+00[-0.355E+00,-0.811E-01]  d Energy =-0.2181159E+00 0.464E-04
 d Force =-0.7913737E+01[-0.102E+02,-0.564E+01]  d Ewald  =-0.7913426E+01-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1242


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.267798  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.869111 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5313: real time    0.7033
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4624.03       4588.59

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5675: real time   16.0116


--------------------------------------- Iteration   1049(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0722
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7806: real time    3.7809
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9041: real time    3.9409

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2525103E+00  (-0.7002908E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.6771533 magnetization 

  free energy =  -0.143501526419E+04  energy without entropy=  -0.143495041504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1049(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0619
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6476: real time    3.6479
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8046

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9205383E-02  (-0.9789401E-02)
 number of electron     896.0000114 magnetization 
 augmentation part      199.6777463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  2.0185  2.0185  1.5554  1.5554  1.4748  1.2808  1.2808  1.2850  1.1324  1.1324
  0.9526  0.9526  0.8145  0.8145  0.6993  0.6993  0.7411  0.7411  0.5565  0.5565
  0.4285  0.4285  0.3609  0.3609  0.2513  0.4845  0.4463  0.4463  0.4217  0.4217
  0.3055  0.3055  0.4065  0.4065  0.3117  0.3544  0.3544  0.3877

  free energy =  -0.143502446957E+04  energy without entropy=  -0.143495957282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1049(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1270
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4628: real time    3.4631
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6386: real time    3.6843

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4401673E-03  (-0.5618722E-03)
 number of electron     896.0000114 magnetization 
 augmentation part      199.6768587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.0101  2.0101  1.5629  1.5629  1.5234  1.3604  1.2934  1.2934  1.1487  1.1487
  0.9544  0.9544  0.8533  0.8533  0.7941  0.7941  0.6570  0.6570  0.5366  0.5366
  0.4937  0.4937  0.3440  0.3440  0.4526  0.4526  0.4642  0.4642  0.2626  0.2626
  0.4135  0.4135  0.2948  0.3232  0.3232  0.3977  0.3977  0.3859  0.3859

  free energy =  -0.143502490974E+04  energy without entropy=  -0.143496016450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1049(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0977
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2750: real time    2.2753
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3547: real time    2.4001

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4624433E-04  (-0.6490961E-04)
 number of electron     896.0000114 magnetization 
 augmentation part      199.6768587 magnetization 

  free energy =  -0.143502495598E+04  energy without entropy=  -0.143496014491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5535: real time    0.5538
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.17552-17137.92466-17183.55693    26.06783  -301.98298  -173.20342
  Hartree  2650.31271  2615.01405  2550.17309   -14.01355  -279.95172  -136.45477
  E(xc)   -3989.29558 -3990.08985 -3990.45716     2.25217     0.28848    -0.76653
  Local    2139.67676  2230.43114  2342.23325   -10.10061   589.10724   304.78620
  n-local -2684.00568 -2684.00568 -2684.00568     0.00000     0.00000     0.00000
  augment  1409.18379  1409.18379  1409.18379     0.00000     0.00000     0.00000
  Kinetic 10512.87305 10500.41962 10500.31935     0.39488    -1.43559     3.74588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.06195   -32.60307   -31.74177     4.60071     6.02543    -1.89265
  in kB     -17.80296   -23.15986   -22.54802     3.26815     4.28021    -1.34446
  external pressure =      -21.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.55 kB
  Total+kin.    -0.446      -2.824      -4.386      -1.575       6.362      -2.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02495598 eV

  energy  without entropy=    -1434.96014491  energy(sigma->0) =    -1435.00335229
 
 d Force =-0.2427792E+00[-0.379E+00,-0.107E+00]  d Energy =-0.2428421E+00 0.629E-04
 d Force =-0.7952031E+01[-0.102E+02,-0.571E+01]  d Ewald  =-0.7951631E+01-0.400E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.024956  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.626269 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5293: real time    0.5850
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4626.56       4588.31

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6250: real time   15.9158


--------------------------------------- Iteration   1050(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0621
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7541: real time    3.7544
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9068

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2714135E+00  (-0.6138595E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6840442 magnetization 

  free energy =  -0.143475349619E+04  energy without entropy=  -0.143469461656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1050(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0757
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6357: real time    3.6360
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    3.8072

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9079364E-02  (-0.9745085E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6841869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.0471  2.0471  1.5716  1.5716  1.4388  1.4013  1.4013  1.0859  1.0859  0.9047
  0.9047  0.8798  0.8798  0.7852  0.7852  0.6788  0.6788  0.5093  0.5093  0.4273
  0.4273  0.3921  0.3921  0.2601  0.2601  0.2698  0.4163  0.4163  0.4840  0.4554
  0.4554  0.3239  0.3688  0.3688  0.3624  0.4213

  free energy =  -0.143476257556E+04  energy without entropy=  -0.143470343918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1050(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.1070
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4813: real time    3.4817
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6525: real time    3.6837

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4019156E-03  (-0.5978910E-03)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6838398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.0640  2.0640  1.6299  1.6299  1.4331  1.4331  1.4420  1.0481  1.0481  0.8995
  0.8995  0.9076  0.9076  0.7981  0.7981  0.6826  0.6826  0.4647  0.4647  0.5172
  0.5172  0.2130  0.4147  0.4147  0.4635  0.4635  0.4114  0.4114  0.2878  0.2878
  0.4484  0.3995  0.3995  0.3497  0.3497  0.3327  0.3498

  free energy =  -0.143476297747E+04  energy without entropy=  -0.143470398190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1050(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3521: real time    2.3523
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4260: real time    2.4450

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4056862E-04  (-0.7020758E-04)
 number of electron     896.0000098 magnetization 
 augmentation part      199.6838398 magnetization 

  free energy =  -0.143476301804E+04  energy without entropy=  -0.143470394071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5533: real time    0.5536
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.93977-17136.45010-17182.48720    16.95312  -301.47438  -175.37449
  Hartree  2653.44082  2616.67936  2552.95973   -18.89818  -279.01632  -137.86763
  E(xc)   -3989.65059 -3990.00799 -3990.60668     2.24679     0.37850    -0.73117
  Local    2132.38688  2227.92254  2339.17405     2.97212   587.20063   308.28602
  n-local -2684.50995 -2684.50995 -2684.50995     0.00000     0.00000     0.00000
  augment  1408.99005  1408.99005  1408.99005     0.00000     0.00000     0.00000
  Kinetic 10513.64652 10500.57697 10501.36793     1.14541    -0.89059     3.66782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.26752   -32.43061   -30.74355     4.41926     6.19784    -2.01945
  in kB     -17.23863   -23.03735   -21.83894     3.13926     4.40269    -1.43454
  external pressure =      -20.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.09 kB
  Total+kin.     0.377      -2.848      -3.804      -1.659       6.613      -2.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76301804 eV

  energy  without entropy=    -1434.70394071  energy(sigma->0) =    -1434.74332560
 
 d Force =-0.2616907E+00[-0.397E+00,-0.127E+00]  d Energy =-0.2619379E+00 0.247E-03
 d Force =-0.7780545E+01[-0.999E+01,-0.557E+01]  d Ewald  =-0.7780057E+01-0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.763018  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.364331 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5310: real time    0.6014
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4630.50       4593.23

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6637: real time   15.9338


--------------------------------------- Iteration   1051(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0602
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7491: real time    3.7494
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8759: real time    3.8995

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2839692E+00  (-0.6030931E-02)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6892673 magnetization 

  free energy =  -0.143447900824E+04  energy without entropy=  -0.143442425143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1051(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0742
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.6301: real time    3.6305
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7590: real time    3.7993

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8918468E-02  (-0.9559421E-02)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6913297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.0639  2.0639  1.6720  1.6720  1.4593  1.4593  1.2839  1.1222  1.1222  1.0922
  1.0922  0.8465  0.8465  0.8468  0.8468  0.7225  0.7225  0.4980  0.4980  0.5272
  0.5272  0.2105  0.5357  0.4989  0.4989  0.4256  0.4256  0.4055  0.4055  0.3753
  0.3753  0.4158  0.4158  0.3019  0.3019  0.3083  0.3830  0.3441  0.3573

  free energy =  -0.143448792671E+04  energy without entropy=  -0.143443330064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1051(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0816
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.4393: real time    3.4396
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5774: real time    3.6130

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4437263E-03  (-0.5978584E-03)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6903487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  1.9946  1.9946  1.6522  1.6522  1.5790  1.2460  1.1625  1.1625  0.9749  0.9749
  0.7438  0.7438  0.6710  0.6710  0.5811  0.5811  0.7076  0.7076  0.4872  0.4872
  0.2337  0.2597  0.2597  0.5372  0.4240  0.4240  0.4124  0.4124  0.4780  0.3161
  0.3557  0.3557  0.4236  0.4236  0.3761

  free energy =  -0.143448837044E+04  energy without entropy=  -0.143443368852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1051(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0688
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3808: real time    2.3810
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.4490: real time    2.4788

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4218228E-04  (-0.7881083E-04)
 number of electron     896.0000137 magnetization 
 augmentation part      199.6903487 magnetization 

  free energy =  -0.143448841262E+04  energy without entropy=  -0.143443388094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5580: real time    0.5585
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0024
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.48459-17134.89321-17181.10064     7.76781  -301.50443  -177.57498
  Hartree  2655.50294  2618.65717  2555.83993   -23.99503  -278.54363  -139.24735
  E(xc)   -3990.01028 -3989.95247 -3990.77407     2.23156     0.45498    -0.68711
  Local    2126.97092  2224.98867  2335.70464    16.29274   586.27275   311.87145
  n-local -2684.99783 -2684.99783 -2684.99783     0.00000     0.00000     0.00000
  augment  1408.81941  1408.81941  1408.81941     0.00000     0.00000     0.00000
  Kinetic 10514.30219 10500.86141 10502.45989     1.90533    -0.31837     3.50416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.52872   -32.14833   -29.68015     4.20241     6.36130    -2.13383
  in kB     -16.71382   -22.83683   -21.08354     2.98522     4.51881    -1.51579
  external pressure =      -20.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.60 kB
  Total+kin.     1.165      -2.813      -3.157      -1.743       6.846      -2.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.48841262 eV

  energy  without entropy=    -1434.43388094  energy(sigma->0) =    -1434.47023540
 
 d Force =-0.2742032E+00[-0.408E+00,-0.141E+00]  d Energy =-0.2746054E+00 0.402E-03
 d Force =-0.7399339E+01[-0.957E+01,-0.523E+01]  d Ewald  =-0.7398770E+01-0.569E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1701


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.488413  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.089725 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5288: real time    0.6251
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4630.50       4590.14

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.5998: real time   16.0071


--------------------------------------- Iteration   1052(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0803
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7575: real time    3.7578
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8827: real time    3.9276

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2881539E+00  (-0.5350152E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6993112 magnetization 

  free energy =  -0.143420021656E+04  energy without entropy=  -0.143414796696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1052(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0812
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6496: real time    3.6500
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8259

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8176673E-02  (-0.8870279E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6980806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  1.9893  1.9893  1.8340  1.8340  1.5183  1.3289  1.3289  1.0916  0.9701  0.9701
  0.8177  0.8177  0.6850  0.6850  0.6787  0.6787  0.6824  0.6824  0.4815  0.4815
  0.2122  0.5756  0.2772  0.2772  0.4371  0.4371  0.3953  0.3953  0.3201  0.3732
  0.3732  0.3580  0.4646  0.4487  0.4487  0.4123  0.4123

  free energy =  -0.143420839323E+04  energy without entropy=  -0.143415610963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1052(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0932
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4840: real time    3.4844
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6115: real time    3.6712

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3998897E-03  (-0.5800484E-03)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6984063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  2.0089  2.0089  1.8748  1.8748  1.3886  1.3886  1.4273  1.1443  0.9662  0.9662
  0.8393  0.8393  0.7146  0.7146  0.4805  0.4805  0.5859  0.5859  0.6840  0.6425
  0.6425  0.6403  0.2394  0.2640  0.2640  0.3860  0.3860  0.4233  0.4233  0.4666
  0.4666  0.3113  0.3652  0.3652  0.3600  0.3919  0.4167  0.4167

  free energy =  -0.143420879312E+04  energy without entropy=  -0.143415653317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1052(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0734: real time    0.1198
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2506: real time    2.2509
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3513: real time    2.3982

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4326898E-04  (-0.6869421E-04)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6984063 magnetization 

  free energy =  -0.143420883639E+04  energy without entropy=  -0.143415658656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5707: real time    0.5711
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0412: real time    0.0435
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.95076-17133.33307-17179.38476    -1.44352  -302.05662  -179.78057
  Hartree  2656.66357  2620.41305  2559.13728   -29.11643  -278.48374  -140.96600
  E(xc)   -3990.37426 -3989.92126 -3990.95420     2.20569     0.51587    -0.63304
  Local    2123.36530  2222.26374  2331.45351    29.57868   586.22140   315.89946
  n-local -2685.44277 -2685.44277 -2685.44277     0.00000     0.00000     0.00000
  augment  1408.66135  1408.66135  1408.66135     0.00000     0.00000     0.00000
  Kinetic 10514.87940 10501.28084 10503.53472     2.69120     0.27055     3.24579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.82966   -31.70961   -28.62635     3.91563     6.46746    -2.23436
  in kB     -16.21723   -22.52518   -20.33496     2.78150     4.59421    -1.58720
  external pressure =      -19.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.08 kB
  Total+kin.     1.927      -2.684      -2.497      -1.850       7.026      -2.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.20883639 eV

  energy  without entropy=    -1434.15658656  energy(sigma->0) =    -1434.19141978
 
 d Force =-0.2791932E+00[-0.411E+00,-0.147E+00]  d Energy =-0.2795762E+00 0.383E-03
 d Force =-0.6810776E+01[-0.895E+01,-0.468E+01]  d Ewald  =-0.6810128E+01-0.648E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.208836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.810149 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5253: real time    0.6141
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4629.09       4589.02

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5934: real time   16.0001


--------------------------------------- Iteration   1053(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0997
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7761: real time    3.7765
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9029: real time    3.9683

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2848191E+00  (-0.5217662E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7062928 magnetization 

  free energy =  -0.143392397405E+04  energy without entropy=  -0.143387190949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1053(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0772
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6881: real time    3.6884
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8320: real time    3.8598

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8007019E-02  (-0.8693758E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7044554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.0562  2.0562  1.9205  1.9205  1.3184  1.3184  1.0752  1.0752  0.9690  0.9690
  0.7897  0.7897  0.8046  0.8046  0.6193  0.6193  0.4903  0.4903  0.5549  0.5549
  0.2351  0.2351  0.5327  0.4551  0.4551  0.4053  0.4053  0.2916  0.3441  0.3441
  0.4550  0.3463  0.3463  0.3842  0.4083

  free energy =  -0.143393198107E+04  energy without entropy=  -0.143388012960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1053(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0659
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4825: real time    3.4829
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6201: real time    3.6427

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3882868E-03  (-0.5226009E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7061935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.0724  2.0724  1.9048  1.9048  1.3003  1.3003  1.1387  1.1387  0.9955  0.9955
  0.8249  0.8249  0.8610  0.8610  0.5971  0.5971  0.4721  0.4721  0.5631  0.5631
  0.2397  0.2397  0.4665  0.4665  0.2650  0.4957  0.4957  0.3388  0.3388  0.4016
  0.4016  0.3575  0.3575  0.4059  0.4059  0.4908

  free energy =  -0.143393236936E+04  energy without entropy=  -0.143388056923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1053(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0629
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2106: real time    2.2109
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2735: real time    2.3019

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2210600E-04  (-0.6043529E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7061935 magnetization 

  free energy =  -0.143393239146E+04  energy without entropy=  -0.143388065159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0656: real time    0.0656
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.47238-17131.84097-17177.33439   -10.64129  -303.10245  -181.97329
  Hartree  2657.30868  2622.01697  2562.59636   -34.42604  -278.89720  -142.68426
  E(xc)   -3990.72839 -3989.91262 -3991.13633     2.16584     0.56123    -0.57211
  Local    2121.30305  2219.74842  2326.72476    42.97256   587.12062   319.97120
  n-local -2685.84770 -2685.84770 -2685.84770     0.00000     0.00000     0.00000
  augment  1408.52896  1408.52896  1408.52896     0.00000     0.00000     0.00000
  Kinetic 10515.36927 10501.87344 10504.52154     3.49471     0.87344     2.91446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.16999   -31.06498   -27.57828     3.56579     6.55565    -2.34400
  in kB     -15.74863   -22.06726   -19.59046     2.53299     4.65686    -1.66508
  external pressure =      -19.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.53 kB
  Total+kin.     2.661      -2.424      -1.819      -1.975       7.176      -2.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.93239146 eV

  energy  without entropy=    -1433.88065159  energy(sigma->0) =    -1433.91514484
 
 d Force =-0.2758906E+00[-0.406E+00,-0.146E+00]  d Energy =-0.2764449E+00 0.554E-03
 d Force =-0.6021519E+01[-0.812E+01,-0.392E+01]  d Ewald  =-0.6020804E+01-0.715E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1288


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.932391  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.533704 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5276: real time    0.6698
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4629.09       4589.30

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5870: real time   15.9775


--------------------------------------- Iteration   1054(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8187: real time    3.8190
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9441: real time    3.9808

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2732931E+00  (-0.5872826E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7130593 magnetization 

  free energy =  -0.143365907627E+04  energy without entropy=  -0.143360638940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1054(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0746
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6699: real time    3.6702
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8103: real time    3.8393

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8550725E-02  (-0.9132662E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7129314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.0504  2.0504  1.9386  1.9386  1.3746  1.3746  1.2363  1.2363  1.0093  1.0093
  0.8661  0.8661  0.8723  0.8723  0.6559  0.6559  0.6901  0.6901  0.4845  0.4845
  0.2297  0.2297  0.5366  0.5366  0.2614  0.4552  0.4552  0.3338  0.3338  0.3979
  0.3979  0.4722  0.4144  0.4144  0.3656  0.3656  0.3967  0.3967

  free energy =  -0.143366762699E+04  energy without entropy=  -0.143361494736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1054(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0895
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4613: real time    3.4616
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6029: real time    3.6701

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4084430E-03  (-0.5257249E-03)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7132797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0736  2.0736  1.9339  1.9339  1.4555  1.4555  1.1778  1.1778  1.0407  1.0407
  0.8796  0.8796  0.8677  0.8677  0.6878  0.6878  0.7293  0.7293  0.4762  0.4762
  0.5554  0.5554  0.4430  0.4430  0.2247  0.2350  0.4364  0.4364  0.3768  0.3768
  0.2860  0.3262  0.3262  0.4853  0.4374  0.4374  0.3679  0.3679  0.3791

  free energy =  -0.143366803544E+04  energy without entropy=  -0.143361547142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1054(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0937
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2627: real time    2.2630
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3378: real time    2.3606

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2670895E-04  (-0.6177073E-04)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7132797 magnetization 

  free energy =  -0.143366806214E+04  energy without entropy=  -0.143361548245E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5597: real time    0.5601
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.16784-17130.47496-17174.95928   -19.79373  -304.60024  -184.13897
  Hartree  2656.76813  2623.61634  2565.99574   -39.59618  -279.92078  -144.56568
  E(xc)   -3991.06830 -3989.92276 -3991.31646     2.11392     0.59365    -0.50051
  Local    2121.51468  2217.29768  2321.70461    56.13060   589.11638   324.28634
  n-local -2686.21375 -2686.21375 -2686.21375     0.00000     0.00000     0.00000
  augment  1408.42080  1408.42080  1408.42080     0.00000     0.00000     0.00000
  Kinetic 10515.74743 10502.63624 10505.37849     4.31097     1.45958     2.51781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.63032   -30.27189   -26.62133     3.16557     6.64859    -2.40101
  in kB     -15.36527   -21.50388   -18.91068     2.24869     4.72288    -1.70557
  external pressure =      -18.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.02 kB
  Total+kin.     3.306      -2.072      -1.184      -2.111       7.311      -2.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.66806214 eV

  energy  without entropy=    -1433.61548245  energy(sigma->0) =    -1433.65053558
 
 d Force =-0.2640889E+00[-0.392E+00,-0.136E+00]  d Energy =-0.2643293E+00 0.240E-03
 d Force =-0.5046406E+01[-0.711E+01,-0.298E+01]  d Ewald  =-0.5045617E+01-0.789E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1178


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.668062  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.269375 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5380: real time    0.6599
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4630.22       4588.73

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.6463: real time   16.0219


--------------------------------------- Iteration   1055(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1265
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7800: real time    3.7803
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9050: real time    3.9957

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2507805E+00  (-0.4490057E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7211193 magnetization 

  free energy =  -0.143341725490E+04  energy without entropy=  -0.143336280610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1055(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.1059
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6706: real time    3.6709
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8160: real time    3.8706

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7223855E-02  (-0.7956572E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7207009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.2336  2.2336  1.9189  1.5055  1.5055  1.4159  1.1173  1.1173  0.8760  0.8760
  0.9338  0.8385  0.8385  0.7403  0.6594  0.6594  0.5776  0.5776  0.3803  0.3803
  0.2485  0.2485  0.2767  0.2767  0.4138  0.4138  0.4226  0.4226  0.3748  0.3748
  0.4898  0.4588  0.4588  0.4341  0.3504  0.3812

  free energy =  -0.143342447875E+04  energy without entropy=  -0.143337030679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1055(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0602: real time    0.0849
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3786: real time    3.3790
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5306: real time    3.5563

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2903720E-03  (-0.4473674E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7202233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.2393  2.2393  1.8792  1.5645  1.5645  1.3817  1.1433  1.0688  1.0688  0.8622
  0.8622  0.8093  0.8093  0.7709  0.7605  0.7605  0.5760  0.5760  0.4407  0.4407
  0.4647  0.4647  0.2401  0.2401  0.3942  0.3942  0.3791  0.3791  0.2904  0.2904
  0.5078  0.4808  0.4478  0.3278  0.3746  0.3746  0.3820

  free energy =  -0.143342476912E+04  energy without entropy=  -0.143337070946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1055(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0733
    SETDIJ:  cpu time    0.0256: real time    0.0290
     EDDAV:  cpu time    2.2325: real time    2.2327
       DOS:  cpu time    0.0020: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.2996: real time    2.3382

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1493888E-04  (-0.5529325E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7202233 magnetization 

  free energy =  -0.143342478406E+04  energy without entropy=  -0.143337070817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5620: real time    0.5631
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.13869-17129.27820-17172.28413   -28.87679  -306.49407  -186.26622
  Hartree  2655.58674  2624.65732  2569.90683   -44.70243  -281.30796  -146.43796
  E(xc)   -3991.40239 -3989.95772 -3991.49411     2.05583     0.61095    -0.42478
  Local    2123.52356  2215.53548  2315.84135    69.13508   591.93076   328.57598
  n-local -2686.53948 -2686.53948 -2686.53948     0.00000     0.00000     0.00000
  augment  1408.31615  1408.31615  1408.31615     0.00000     0.00000     0.00000
  Kinetic 10516.00312 10503.55330 10506.03814     5.10199     1.98851     2.09251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.28246   -29.34462   -25.84671     2.71366     6.72818    -2.46046
  in kB     -15.11817   -20.84519   -18.36042     1.92767     4.77942    -1.74781
  external pressure =      -18.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.51 kB
  Total+kin.     3.809      -1.634      -0.656      -2.258       7.413      -2.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.42478406 eV

  energy  without entropy=    -1433.37070817  energy(sigma->0) =    -1433.40675876
 
 d Force =-0.2433430E+00[-0.369E+00,-0.117E+00]  d Energy =-0.2432781E+00-0.649E-04
 d Force =-0.3901470E+01[-0.594E+01,-0.186E+01]  d Ewald  =-0.3900611E+01-0.859E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.424784  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.026097 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5215: real time    0.6090
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4629.94       4591.12

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4789: real time   15.9080


--------------------------------------- Iteration   1056(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0743
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7969: real time    3.7973
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9234: real time    3.9617

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2223051E+00  (-0.4591208E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7267872 magnetization 

  free energy =  -0.143320246406E+04  energy without entropy=  -0.143314678418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1056(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6696: real time    3.6890
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8508

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7042541E-02  (-0.7708218E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7259394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.2074  2.2074  1.7477  1.7477  1.5733  1.4614  1.1867  1.1734  1.1734  0.8852
  0.8852  0.8907  0.8907  0.7782  0.7782  0.6448  0.6448  0.6905  0.5453  0.5453
  0.2285  0.2285  0.4267  0.4267  0.4395  0.4395  0.2696  0.2696  0.4815  0.4815
  0.4865  0.3630  0.3630  0.3191  0.3712  0.3712  0.4531  0.4040  0.3799

  free energy =  -0.143320950660E+04  energy without entropy=  -0.143315371368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1056(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0740
    SETDIJ:  cpu time    0.0244: real time    0.0249
     EDDAV:  cpu time    3.4939: real time    3.4942
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6306: real time    3.6624

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3071507E-03  (-0.4534200E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7269407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  2.1399  2.1399  1.7264  1.7264  1.2342  1.1134  1.1134  0.9986  0.9986  0.8954
  0.8954  0.8008  0.8008  0.7093  0.7093  0.7485  0.7485  0.5767  0.5767  0.1952
  0.4262  0.4262  0.2369  0.4627  0.4627  0.4251  0.4251  0.2971  0.2971  0.4728
  0.3181  0.3533  0.3533  0.3979  0.3653

  free energy =  -0.143320981375E+04  energy without entropy=  -0.143315409904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1056(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0902
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.3194: real time    2.3196
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4065: real time    2.4382

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3522009E-04  (-0.6960615E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7269407 magnetization 

  free energy =  -0.143320984897E+04  energy without entropy=  -0.143315408732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.0378: real time    0.0379
    FORNL :  cpu time    0.5572: real time    0.5576
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0402: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.46407-17128.27370-17169.35012   -37.87518  -308.71402  -188.34915
  Hartree  2653.23672  2625.38504  2573.23117   -49.82151  -283.10299  -148.36595
  E(xc)   -3991.71910 -3990.02228 -3991.66596     1.99586     0.61584    -0.34876
  Local    2127.86906  2214.12349  2310.20123    82.06284   595.56014   332.91879
  n-local -2686.80300 -2686.80300 -2686.80300     0.00000     0.00000     0.00000
  augment  1408.21662  1408.21662  1408.21662     0.00000     0.00000     0.00000
  Kinetic 10516.13837 10504.64806 10506.48820     5.83730     2.41435     1.69250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.15688   -28.35726   -25.31334     2.19931     6.77331    -2.45257
  in kB     -15.02897   -20.14381   -17.98154     1.56229     4.81148    -1.74220
  external pressure =      -17.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.90 kB
  Total+kin.     4.143      -1.159      -0.278      -2.428       7.466      -2.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.20984897 eV

  energy  without entropy=    -1433.15408732  energy(sigma->0) =    -1433.19126175
 
 d Force =-0.2148388E+00[-0.340E+00,-0.900E-01]  d Energy =-0.2149351E+00 0.963E-04
 d Force =-0.2614223E+01[-0.463E+01,-0.599E+00]  d Ewald  =-0.2613261E+01-0.963E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1247


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.209849  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.811162 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5286: real time    0.6244
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36881.86 KBytes
  max/ min on nodes  :       4633.31       4588.73

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.7216: real time   16.1191


--------------------------------------- Iteration   1057(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0752
    SETDIJ:  cpu time    0.0255: real time    0.0271
     EDDAV:  cpu time    3.7663: real time    3.7667
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8936: real time    3.9354

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1856981E+00  (-0.4226073E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.7337651 magnetization 

  free energy =  -0.143302411566E+04  energy without entropy=  -0.143296574618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1057(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0800
    SETDIJ:  cpu time    0.0278: real time    0.0280
     EDDAV:  cpu time    3.6822: real time    3.6826
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8182: real time    3.8591

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4907582E-02  (-0.5582204E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.7317078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.1959  2.1959  1.7462  1.7462  1.4349  1.2905  1.0585  1.0585  1.0018  0.9836
  0.8459  0.8459  0.8223  0.8223  0.7309  0.7309  0.7825  0.5862  0.5862  0.4302
  0.4302  0.2132  0.4981  0.4981  0.4365  0.4365  0.2837  0.2837  0.3319  0.3319
  0.3089  0.3793  0.3793  0.4815  0.3615  0.3992  0.3992

  free energy =  -0.143302902324E+04  energy without entropy=  -0.143297134630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1057(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0649
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3309: real time    3.3313
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4702: real time    3.4901

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1655441E-03  (-0.3896541E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.7321254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.1850  2.1850  1.7061  1.7061  1.4323  1.3917  1.0613  1.0613  1.0464  1.0464
  0.8469  0.8469  0.8056  0.8056  0.7446  0.7446  0.7700  0.5966  0.5966  0.6372
  0.1979  0.3686  0.3686  0.4251  0.4251  0.4629  0.4629  0.2666  0.2666  0.3233
  0.3233  0.3095  0.3986  0.3986  0.4867  0.4506  0.4431  0.3782

  free energy =  -0.143302918879E+04  energy without entropy=  -0.143297120942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1057(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0725
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1216: real time    2.1218
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1840: real time    2.2213

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.8755065E-05  (-0.4397265E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.7321254 magnetization 

  free energy =  -0.143302919754E+04  energy without entropy=  -0.143297129875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5586: real time    0.5591
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.19589-17127.46286-17166.21650   -46.78284  -311.17898  -190.38210
  Hartree  2650.15355  2626.08229  2576.74947   -55.17065  -285.29192  -150.39439
  E(xc)   -3992.00506 -3990.09932 -3991.82499     1.93551     0.61415    -0.27531
  Local    2134.25771  2212.90629  2304.13933    95.18983   599.99184   337.29674
  n-local -2687.05522 -2687.05522 -2687.05522     0.00000     0.00000     0.00000
  augment  1408.13894  1408.13894  1408.13894     0.00000     0.00000     0.00000
  Kinetic 10516.15614 10505.91086 10506.80080     6.48824     2.69882     1.34516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.18130   -27.21050   -24.89965     1.66008     6.83392    -2.40990
  in kB     -15.04631   -19.32920   -17.68767     1.17925     4.85453    -1.71189
  external pressure =      -17.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.27 kB
  Total+kin.     4.358      -0.573       0.036      -2.594       7.502      -2.467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.02919754 eV

  energy  without entropy=    -1432.97129875  energy(sigma->0) =    -1433.00989794
 
 d Force =-0.1802673E+00[-0.304E+00,-0.565E-01]  d Energy =-0.1806514E+00 0.384E-03
 d Force =-0.1213837E+01[-0.321E+01, 0.782E+00]  d Ewald  =-0.1212779E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.029198  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.630510 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5288: real time    0.6317
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4632.33       4589.02

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3024: real time   15.6528


--------------------------------------- Iteration   1058(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0803
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6784: real time    3.6798
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8024: real time    3.8485

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1476353E+00  (-0.4441084E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7386267 magnetization 

  free energy =  -0.143288155346E+04  energy without entropy=  -0.143282089640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1058(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0775
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7027: real time    3.7031
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8295: real time    3.8754

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4908561E-02  (-0.5742170E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7353340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.2044  2.2044  1.8145  1.6391  1.6391  1.0245  1.0245  1.1096  1.1096  0.8682
  0.8682  0.9937  0.7087  0.7087  0.7059  0.7059  0.5230  0.5230  0.4182  0.4182
  0.2235  0.5312  0.4759  0.4759  0.4410  0.4410  0.2949  0.2949  0.3760  0.3760
  0.3173  0.3428  0.3428  0.3795  0.3795

  free energy =  -0.143288646202E+04  energy without entropy=  -0.143282530242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1058(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3183: real time    3.3186
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4468: real time    3.4801

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2176421E-03  (-0.3638411E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7365393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.2189  2.2189  1.8173  1.6625  1.6625  1.0290  1.0290  1.0870  1.0870  1.0574
  0.8877  0.8877  0.7479  0.7479  0.5728  0.5728  0.6695  0.6695  0.4289  0.4289
  0.5574  0.4697  0.4697  0.2300  0.3028  0.3028  0.3248  0.3248  0.4569  0.4569
  0.4296  0.4296  0.3741  0.3741  0.3974  0.3483

  free energy =  -0.143288667966E+04  energy without entropy=  -0.143282599151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1058(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0717
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1719: real time    2.1722
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2327: real time    2.2706

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5295806E-06  (-0.4561510E-04)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7365393 magnetization 

  free energy =  -0.143288667913E+04  energy without entropy=  -0.143282572443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5534: real time    0.5537
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.35486-17126.82478-17162.95857   -55.60504  -313.79856  -192.36128
  Hartree  2646.17492  2626.18751  2580.22559   -60.16253  -287.78882  -152.46859
  E(xc)   -3992.26661 -3990.18929 -3991.96456     1.88018     0.61136    -0.20353
  Local    2142.81327  2212.37192  2297.92280   107.93673   605.06864   341.65094
  n-local -2687.20715 -2687.20715 -2687.20715     0.00000     0.00000     0.00000
  augment  1408.09130  1408.09130  1408.09130     0.00000     0.00000     0.00000
  Kinetic 10516.02763 10507.20313 10506.85352     7.01849     2.78725     1.08252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.35298   -25.99884   -24.66855     1.06784     6.87987    -2.29994
  in kB     -15.16826   -18.46849   -17.52351     0.75855     4.88717    -1.63378
  external pressure =      -17.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.58 kB
  Total+kin.     4.452       0.061       0.238      -2.781       7.499      -2.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88667913 eV

  energy  without entropy=    -1432.82572443  energy(sigma->0) =    -1432.86636090
 
 d Force =-0.1418016E+00[-0.266E+00,-0.179E-01]  d Energy =-0.1425184E+00 0.717E-03
 d Force = 0.2617376E+00[-0.172E+01, 0.225E+01]  d Ewald  = 0.2628890E+00-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1306


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.886679  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.487992 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5334: real time    0.7056
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4634.30       4583.67

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2503: real time   15.7716


--------------------------------------- Iteration   1059(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0896
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7140: real time    3.7143
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8404: real time    3.8934

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1083325E+00  (-0.4693271E-02)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7424228 magnetization 

  free energy =  -0.143277834720E+04  energy without entropy=  -0.143271300313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1059(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0799
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6812: real time    3.6816
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8563

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5454985E-02  (-0.6190510E-02)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7382227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.2103  2.2103  1.8321  1.7363  1.7363  1.1650  1.1650  1.0622  1.0622  1.0791
  1.0791  0.9673  0.7727  0.7727  0.7613  0.7613  0.6158  0.6158  0.6394  0.4507
  0.4507  0.4332  0.4332  0.5228  0.2489  0.4706  0.4706  0.3063  0.3063  0.3432
  0.3432  0.3958  0.3958  0.4319  0.4319  0.3414  0.3414  0.3481

  free energy =  -0.143278380218E+04  energy without entropy=  -0.143271877638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1059(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0709
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.3760: real time    3.3763
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5169: real time    3.5422

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2853711E-03  (-0.3859189E-03)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7401179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.2027  2.2027  1.9074  1.7542  1.7542  1.2257  1.2257  1.1238  1.1238  1.0186
  1.0186  0.9985  0.7834  0.7834  0.7774  0.7774  0.6949  0.5918  0.5918  0.5667
  0.4933  0.4933  0.4289  0.4289  0.4920  0.4534  0.4534  0.2449  0.4404  0.4404
  0.3034  0.3034  0.3408  0.3408  0.3794  0.3794  0.3539  0.3539  0.3504

  free energy =  -0.143278408755E+04  energy without entropy=  -0.143271916063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1059(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0724
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    2.1935: real time    2.1938
       DOS:  cpu time    0.0018: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time    2.2548: real time    2.3054

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1913597E-04  (-0.5029032E-04)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7401179 magnetization 

  free energy =  -0.143278410669E+04  energy without entropy=  -0.143271924776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.2011: real time    0.2012
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.92941-17126.31734-17159.66720   -64.35405  -316.47901  -194.28485
  Hartree  2640.80017  2625.95806  2583.50587   -65.12740  -290.67227  -154.35468
  E(xc)   -3992.49303 -3990.28202 -3992.07565     1.83207     0.60601    -0.14371
  Local    2153.96276  2212.13454  2291.73228   120.69066   610.78046   345.67920
  n-local -2687.23768 -2687.23768 -2687.23768     0.00000     0.00000     0.00000
  augment  1408.07139  1408.07139  1408.07139     0.00000     0.00000     0.00000
  Kinetic 10515.79107 10508.55433 10506.72568     7.42405     2.68811     0.93153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.66621   -24.75021   -24.57680     0.46532     6.92330    -2.17250
  in kB     -15.39077   -17.58151   -17.45833     0.33054     4.91802    -1.54325
  external pressure =      -16.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.84 kB
  Total+kin.     4.425       0.726       0.358      -2.960       7.466      -2.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.78410669 eV

  energy  without entropy=    -1432.71924776  energy(sigma->0) =    -1432.76248704
 
 d Force =-0.1020449E+00[-0.227E+00, 0.226E-01]  d Energy =-0.1025724E+00 0.528E-03
 d Force = 0.1774753E+01[-0.202E+00, 0.375E+01]  d Ewald  = 0.1775985E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1362


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.784107  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.385419 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5288: real time    0.7267
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4636.41       4583.81

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3618: real time   15.8665


--------------------------------------- Iteration   1060(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0802
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7249: real time    3.7252
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8507: real time    3.8952

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6765669E-01  (-0.4143010E-02)
 number of electron     895.9999899 magnetization 
 augmentation part      199.7437515 magnetization 

  free energy =  -0.143271643086E+04  energy without entropy=  -0.143264695538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1060(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0849
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6949: real time    3.6952
       DOS:  cpu time    0.0017: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8316: real time    3.8740

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5318107E-02  (-0.6056643E-02)
 number of electron     895.9999899 magnetization 
 augmentation part      199.7430736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.1952  2.0250  2.0250  1.8612  1.7505  1.3343  1.3343  1.1273  1.1273  1.0002
  1.0002  0.8307  0.8307  0.8002  0.7035  0.7035  0.5576  0.5576  0.4193  0.4193
  0.5436  0.5436  0.4193  0.4193  0.2501  0.2806  0.2806  0.3053  0.3053  0.4934
  0.3887  0.3887  0.3905  0.3905  0.3662  0.3662

  free energy =  -0.143272174896E+04  energy without entropy=  -0.143265184342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1060(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0670: real time    0.1271
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3272: real time    3.3276
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4879: real time    3.5488

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2328350E-03  (-0.3684446E-03)
 number of electron     895.9999899 magnetization 
 augmentation part      199.7434999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2154  2.1079  2.1079  1.6789  1.5432  1.5432  1.4709  1.1236  1.1236  1.0118
  1.0118  0.8684  0.8684  0.7508  0.7508  0.6925  0.6137  0.6137  0.4360  0.4360
  0.5538  0.4570  0.4570  0.3941  0.3941  0.2623  0.2869  0.2869  0.3073  0.3073
  0.4030  0.4030  0.4732  0.3822  0.3822  0.4026  0.3516

  free energy =  -0.143272198180E+04  energy without entropy=  -0.143265206925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1060(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0783
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1376: real time    2.1379
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2107: real time    2.2441

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2459540E-04  (-0.4235210E-04)
 number of electron     895.9999899 magnetization 
 augmentation part      199.7434999 magnetization 

  free energy =  -0.143272200639E+04  energy without entropy=  -0.143265202462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5665: real time    0.5668
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.87751-17125.87705-17156.44571   -73.05211  -319.12744  -196.14876
  Hartree  2634.62752  2625.58824  2586.70049   -70.06994  -293.95355  -156.25486
  E(xc)   -3992.68364 -3990.37247 -3992.15427     1.79106     0.60247    -0.08219
  Local    2167.14135  2212.01871  2285.64631   133.50465   617.09507   349.65010
  n-local -2687.10952 -2687.10952 -2687.10952     0.00000     0.00000     0.00000
  augment  1408.09324  1408.09324  1408.09324     0.00000     0.00000     0.00000
  Kinetic 10515.42972 10509.81969 10506.37489     7.71116     2.37664     0.84281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.01033   -23.47064   -24.52605    -0.11518     6.99319    -1.99290
  in kB     -15.63522   -16.67256   -17.42228    -0.08182     4.96767    -1.41567
  external pressure =      -16.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.08 kB
  Total+kin.     4.352       1.424       0.462      -3.114       7.423      -2.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.72200639 eV

  energy  without entropy=    -1432.65202462  energy(sigma->0) =    -1432.69867914
 
 d Force =-0.6199669E-01[-0.187E+00, 0.630E-01]  d Energy =-0.6210029E-01 0.104E-03
 d Force = 0.3284935E+01[ 0.131E+01, 0.526E+01]  d Ewald  = 0.3286244E+01-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.722006  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.323319 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5325: real time    0.6695
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4636.83       4584.66

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3386: real time   15.7745


--------------------------------------- Iteration   1061(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1331
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7376: real time    3.7389
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8627: real time    3.9628

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2949198E-01  (-0.4037838E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7470597 magnetization 

  free energy =  -0.143269248982E+04  energy without entropy=  -0.143261706888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1061(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0784
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6835: real time    3.6838
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8591

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6250991E-02  (-0.6967025E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7436422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1801  2.1299  2.1299  1.8125  1.8125  1.3764  1.3764  1.2539  1.2539  1.0252
  1.0252  0.9485  0.9485  0.6962  0.6962  0.7823  0.6947  0.6947  0.6385  0.4215
  0.4215  0.4989  0.4989  0.5367  0.2697  0.2697  0.3073  0.3073  0.2774  0.4118
  0.4118  0.4034  0.4034  0.3403  0.3827  0.3827  0.4152  0.3930  0.3930

  free energy =  -0.143269874081E+04  energy without entropy=  -0.143262370307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1061(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4430: real time    3.4433
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5801: real time    3.6151

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2353820E-03  (-0.4321695E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7435759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.3463  2.1159  1.9656  1.9073  1.7123  1.3050  1.3050  1.2320  1.2320  0.7189
  0.7189  0.8140  0.8140  0.7215  0.7215  0.6662  0.5238  0.5238  0.4028  0.4028
  0.4840  0.4840  0.3985  0.3985  0.2650  0.2994  0.2994  0.4321  0.4321  0.4477
  0.3314  0.3314  0.3892  0.3683  0.3683

  free energy =  -0.143269897619E+04  energy without entropy=  -0.143262398427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1061(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1764: real time    2.1766
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2481: real time    2.2721

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1104477E-04  (-0.5148544E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7435759 magnetization 

  free energy =  -0.143269898723E+04  energy without entropy=  -0.143262399260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0601
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5703: real time    0.5706
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.12241-17125.42642-17153.40246   -81.73093  -321.65781  -197.94798
  Hartree  2627.48810  2625.14317  2589.23391   -75.07372  -297.33997  -158.00208
  E(xc)   -3992.84639 -3990.47579 -3992.22069     1.75945     0.60288    -0.02928
  Local    2182.37926  2211.80680  2280.22820   146.50808   623.59590   353.32478
  n-local -2686.77203 -2686.77203 -2686.77203     0.00000     0.00000     0.00000
  augment  1408.11086  1408.11086  1408.11086     0.00000     0.00000     0.00000
  Kinetic 10514.88246 10510.92667 10505.80609     7.89738     1.88149     0.82622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.51162   -22.31822   -24.64760    -0.63975     7.08249    -1.82834
  in kB     -15.99131   -15.85393   -17.50862    -0.45445     5.03111    -1.29878
  external pressure =      -16.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.21 kB
  Total+kin.     4.141       2.046       0.455      -3.222       7.367      -1.951


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.69898723 eV

  energy  without entropy=    -1432.62399260  energy(sigma->0) =    -1432.67398902
 
 d Force =-0.2276412E-01[-0.149E+00, 0.103E+00]  d Energy =-0.2301916E-01 0.255E-03
 d Force = 0.4749610E+01[ 0.277E+01, 0.673E+01]  d Ewald  = 0.4750956E+01-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.698987  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.300300 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5243: real time    0.6044
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36886.36 KBytes
  max/ min on nodes  :       4641.19       4583.39

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4626: real time   15.8724


--------------------------------------- Iteration   1062(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0925
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7068: real time    3.7072
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8893

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7004471E-02  (-0.4094284E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7447004 magnetization 

  free energy =  -0.143270598066E+04  energy without entropy=  -0.143262769456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1062(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0713
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6871: real time    3.6878
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8267: real time    3.8532

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6881928E-02  (-0.7582882E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7422082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2948  2.1329  1.9745  1.9745  1.6458  1.2740  1.2740  1.2775  1.2775  0.9599
  0.9599  0.8523  0.8523  0.6607  0.6607  0.6704  0.6704  0.6052  0.4962  0.4962
  0.4040  0.4040  0.5211  0.2768  0.2768  0.2667  0.4208  0.4208  0.3379  0.3379
  0.4070  0.4070  0.3555  0.3555  0.4098  0.4098  0.3920

  free energy =  -0.143271286259E+04  energy without entropy=  -0.143263464208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1062(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0693
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4180: real time    3.4184
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5582: real time    3.5828

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2619063E-03  (-0.4539943E-03)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7427594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.2968  2.0793  2.0066  1.9483  1.7446  1.2668  1.2668  1.2723  1.2723  1.0983
  1.0983  0.8544  0.8544  0.6713  0.6713  0.6872  0.6872  0.6128  0.5193  0.5193
  0.3757  0.3757  0.4493  0.4493  0.2789  0.2789  0.4442  0.4442  0.3559  0.3559
  0.3097  0.3097  0.4100  0.4100  0.3869  0.3869  0.3293  0.3895

  free energy =  -0.143271312449E+04  energy without entropy=  -0.143263480494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1062(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0682: real time    0.1100
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1536: real time    2.1544
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2499: real time    2.2927

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2129315E-04  (-0.4834398E-04)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7427594 magnetization 

  free energy =  -0.143271314579E+04  energy without entropy=  -0.143263484146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5615: real time    0.5619
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0404: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.55752-17124.87801-17150.64834   -90.42992  -323.99355  -199.67547
  Hartree  2619.37036  2624.34005  2591.80710   -79.97484  -300.69971  -159.77456
  E(xc)   -3992.97209 -3990.57227 -3992.25408     1.73319     0.60702     0.02503
  Local    2199.62972  2211.73287  2274.94664   159.57322   630.03694   356.95764
  n-local -2686.22143 -2686.22143 -2686.22143     0.00000     0.00000     0.00000
  augment  1408.15494  1408.15494  1408.15494     0.00000     0.00000     0.00000
  Kinetic 10514.23862 10511.88758 10505.07340     8.00892     1.23671     0.81115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.98889   -21.18775   -24.77325    -1.08944     7.18742    -1.65621
  in kB     -16.33035   -15.05089   -17.59788    -0.77389     5.10564    -1.17650
  external pressure =      -16.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.35 kB
  Total+kin.     3.918       2.673       0.453      -3.276       7.298      -1.775


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.71314579 eV

  energy  without entropy=    -1432.63484146  energy(sigma->0) =    -1432.68704435
 
 d Force = 0.1457549E-01[-0.112E+00, 0.141E+00]  d Energy = 0.1415855E-01 0.417E-03
 d Force = 0.6131475E+01[ 0.414E+01, 0.813E+01]  d Ewald  = 0.6132796E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1210


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.713146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.314458 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5308: real time    0.6679
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36884.81 KBytes
  max/ min on nodes  :       4644.00       4584.94

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4269: real time   15.8215


--------------------------------------- Iteration   1063(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0754
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7471: real time    3.7474
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8725: real time    3.9125

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4091431E-01  (-0.4763830E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7446226 magnetization 

  free energy =  -0.143275403880E+04  energy without entropy=  -0.143267583990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1063(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.1007
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6721: real time    3.6724
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8677

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7364962E-02  (-0.8051333E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7401327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.3058  2.2054  1.9983  1.6131  1.6131  1.2534  1.2534  1.2549  1.2549  1.0139
  1.0139  0.7311  0.7311  0.7565  0.6821  0.6247  0.6247  0.4076  0.4076  0.4392
  0.4392  0.3823  0.3823  0.2768  0.2768  0.4896  0.3304  0.3304  0.3253  0.3570
  0.3570  0.4345  0.4345  0.4354  0.3694

  free energy =  -0.143276140376E+04  energy without entropy=  -0.143268327142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1063(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0627
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3873: real time    3.3876
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5257: real time    3.5444

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3261107E-03  (-0.4697557E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7405114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.3386  2.2465  1.9763  1.6233  1.6233  1.3374  1.3374  1.1914  1.1914  1.0416
  1.0416  0.7266  0.7266  0.6946  0.6946  0.7596  0.7112  0.3890  0.3890  0.4495
  0.4495  0.5241  0.5241  0.3834  0.3834  0.2726  0.2726  0.3311  0.3311  0.3216
  0.3448  0.3448  0.4516  0.4516  0.4581  0.3935

  free energy =  -0.143276172987E+04  energy without entropy=  -0.143268362154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1063(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0811
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3116: real time    2.3155
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3989: real time    2.4258

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.1002265E-04  (-0.6147554E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7405114 magnetization 

  free energy =  -0.143276171985E+04  energy without entropy=  -0.143268366983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.04903-17124.14631-17148.28797   -99.19528  -326.07243  -201.32199
  Hartree  2610.66454  2623.52825  2593.93051   -84.90058  -304.21867  -161.37106
  E(xc)   -3993.07198 -3990.66806 -3992.26814     1.71113     0.61658     0.07985
  Local    2218.40077  2211.38514  2270.39798   172.84484   636.51351   360.29985
  n-local -2685.43543 -2685.43543 -2685.43543     0.00000     0.00000     0.00000
  augment  1408.20532  1408.20532  1408.20532     0.00000     0.00000     0.00000
  Kinetic 10513.42724 10512.58743 10504.14496     8.07989     0.46590     0.76627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.49005   -20.17514   -24.94425    -1.46001     7.30489    -1.54708
  in kB     -16.68635   -14.33158   -17.71935    -1.03713     5.18909    -1.09898
  external pressure =      -16.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.44 kB
  Total+kin.     3.647       3.240       0.424      -3.277       7.217      -1.630


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76171985 eV

  energy  without entropy=    -1432.68366983  energy(sigma->0) =    -1432.73570318
 
 d Force = 0.4879056E-01[-0.791E-01, 0.177E+00]  d Energy = 0.4857406E-01 0.216E-03
 d Force = 0.7398090E+01[ 0.539E+01, 0.941E+01]  d Ewald  = 0.7399344E+01-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0109

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.761720  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.363032 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5270: real time    0.6452
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36881.72 KBytes
  max/ min on nodes  :       4646.53       4586.91

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5451: real time   15.9559


--------------------------------------- Iteration   1064(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0632
    SETDIJ:  cpu time    0.0250: real time    0.0264
     EDDAV:  cpu time    3.7015: real time    3.7018
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8555

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7162504E-01  (-0.4850397E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7405977 magnetization 

  free energy =  -0.143283335492E+04  energy without entropy=  -0.143276014993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1064(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0626
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6784: real time    3.6788
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8362

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6846436E-02  (-0.7504207E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7371988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3531  2.2408  2.0026  1.8687  1.4268  1.4268  1.3926  1.3926  1.1479  0.9609
  0.9609  0.7437  0.7437  0.8323  0.8323  0.7932  0.7932  0.3778  0.3778  0.5506
  0.5506  0.4395  0.4395  0.3722  0.3722  0.4644  0.4644  0.4888  0.4888  0.2940
  0.2940  0.3387  0.3387  0.3169  0.3169  0.4319  0.3490  0.3863

  free energy =  -0.143284020135E+04  energy without entropy=  -0.143276711258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1064(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0735
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3413: real time    3.3416
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0083: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4710: real time    3.5107

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2852685E-03  (-0.4104679E-03)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7377027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2875  2.1190  2.1190  1.9439  1.4397  1.4397  1.3453  1.3453  1.3293  0.9691
  0.9691  0.7575  0.7575  0.9099  0.9099  0.7209  0.7209  0.4982  0.4982  0.3769
  0.3769  0.5884  0.5884  0.4826  0.4826  0.3725  0.3725  0.2982  0.2982  0.3320
  0.3320  0.3196  0.3196  0.4968  0.3472  0.4369  0.4369  0.4391  0.3982

  free energy =  -0.143284048662E+04  energy without entropy=  -0.143276720943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1064(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0870
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1817: real time    2.1824
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2645: real time    2.2985

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3053730E-04  (-0.4555033E-04)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7377027 magnetization 

  free energy =  -0.143284051716E+04  energy without entropy=  -0.143276739069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5629: real time    0.5633
    STRESS:  cpu time    0.1979: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0655
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.44104-17123.15195-17146.41384  -108.07833  -327.85285  -202.87392
  Hartree  2601.21660  2622.55022  2595.89200   -89.76140  -307.45923  -162.80397
  E(xc)   -3993.14091 -3990.75481 -3992.25560     1.69497     0.63273     0.13522
  Local    2238.74422  2210.83013  2266.35137   186.29052   642.48362   363.31629
  n-local -2684.44803 -2684.44803 -2684.44803     0.00000     0.00000     0.00000
  augment  1408.27392  1408.27392  1408.27392     0.00000     0.00000     0.00000
  Kinetic 10512.50085 10513.05135 10503.08192     8.11868    -0.37119     0.65295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.92589   -19.28066   -25.14975    -1.73556     7.43309    -1.57343
  in kB     -16.99595   -13.69618   -17.86533    -1.23287     5.28016    -1.11770
  external pressure =      -16.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.50 kB
  Total+kin.     3.390       3.750       0.373      -3.219       7.127      -1.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.84051716 eV

  energy  without entropy=    -1432.76739069  energy(sigma->0) =    -1432.81614167
 
 d Force = 0.7891351E-01[-0.501E-01, 0.208E+00]  d Energy = 0.7879731E-01 0.116E-03
 d Force = 0.8522052E+01[ 0.649E+01, 0.106E+02]  d Ewald  = 0.8523165E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.840517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.441830 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5212: real time    0.5828
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4645.69       4585.36

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3319: real time   15.6065


--------------------------------------- Iteration   1065(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0903
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7305: real time    3.7309
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8572: real time    3.9104

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9628433E-01  (-0.5105552E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7377611 magnetization 

  free energy =  -0.143293677095E+04  energy without entropy=  -0.143287376912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1065(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6676: real time    3.6679
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8302

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7362966E-02  (-0.8134931E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7338293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2688  2.2688  1.7632  1.4808  1.4808  1.5211  1.5211  1.0238  1.0238  1.0184
  1.0184  0.7527  0.7527  0.8373  0.8373  0.4170  0.4170  0.5623  0.5623  0.5037
  0.5037  0.5875  0.5636  0.3135  0.3135  0.4055  0.4055  0.3655  0.3655  0.3160
  0.3160  0.3435  0.3965  0.3965  0.4272  0.3984

  free energy =  -0.143294413391E+04  energy without entropy=  -0.143288104759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1065(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1032
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3823: real time    3.3826
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5154: real time    3.5797

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3356250E-03  (-0.4819095E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7335107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2907  2.2907  1.7634  1.4930  1.4930  1.4549  1.4114  1.4114  1.0993  1.0993
  0.9229  0.9229  0.7334  0.7334  0.7288  0.7288  0.5594  0.5594  0.4230  0.4230
  0.5590  0.4213  0.4213  0.5232  0.4730  0.4730  0.3229  0.3229  0.3050  0.3050
  0.3631  0.3631  0.4177  0.4177  0.3617  0.3617  0.3990

  free energy =  -0.143294446954E+04  energy without entropy=  -0.143288137763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1065(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0633
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2188: real time    2.2191
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2891: real time    2.3134

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3148215E-04  (-0.5679372E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7335107 magnetization 

  free energy =  -0.143294450102E+04  energy without entropy=  -0.143288138780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5729: real time    0.5733
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.56022-17121.83245-17145.09855  -117.13174  -329.31080  -204.31508
  Hartree  2591.28856  2621.88288  2597.32993   -94.91513  -310.68135  -164.03520
  E(xc)   -3993.17923 -3990.83267 -3992.21768     1.68392     0.65277     0.19481
  Local    2260.27230  2209.59248  2263.31203   200.32047   648.13549   366.03136
  n-local -2683.31388 -2683.31388 -2683.31388     0.00000     0.00000     0.00000
  augment  1408.36466  1408.36466  1408.36466     0.00000     0.00000     0.00000
  Kinetic 10511.48939 10513.30630 10501.94324     8.16804    -1.22454     0.44588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.26990   -18.46415   -25.31172    -1.87444     7.57157    -1.67823
  in kB     -17.24032   -13.11616   -17.98039    -1.33152     5.37853    -1.19215
  external pressure =      -16.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.58 kB
  Total+kin.     3.166       4.235       0.353      -3.077       7.033      -1.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.94450102 eV

  energy  without entropy=    -1432.88138780  energy(sigma->0) =    -1432.92346328
 
 d Force = 0.1040159E+00[-0.268E-01, 0.235E+00]  d Energy = 0.1039839E+00 0.320E-04
 d Force = 0.9483240E+01[ 0.744E+01, 0.115E+02]  d Ewald  = 0.9484130E+01-0.890E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.944501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.545814 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5262: real time    0.6359
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4647.23       4584.94

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4365: real time   15.8778


--------------------------------------- Iteration   1066(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0606
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7580: real time    3.7583
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    3.9090

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1150317E+00  (-0.4783590E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7339464 magnetization 

  free energy =  -0.143305950129E+04  energy without entropy=  -0.143301025887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1066(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0693
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6633: real time    3.6636
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7940: real time    3.8287

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7629667E-02  (-0.8309357E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7274487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.3296  2.3296  1.7125  1.5955  1.5955  1.4533  1.4533  1.4462  1.1016  1.1016
  0.9991  0.9333  0.9333  0.8337  0.6579  0.6579  0.5794  0.5794  0.4108  0.4108
  0.5596  0.5596  0.5315  0.4805  0.4805  0.3144  0.3144  0.4277  0.4277  0.4915
  0.3287  0.3287  0.3480  0.3480  0.4102  0.4102  0.3229  0.3658  0.3658

  free energy =  -0.143306713096E+04  energy without entropy=  -0.143301790282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1066(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4282: real time    3.4285
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5562: real time    3.5885

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3344086E-03  (-0.4560475E-03)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7282196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.2995  2.2995  1.7509  1.7509  1.3804  1.3804  1.3278  1.3278  1.0284  1.0284
  1.0252  0.8795  0.8795  0.5018  0.5018  0.6546  0.6546  0.4491  0.4491  0.5433
  0.5433  0.5476  0.2936  0.2936  0.4030  0.4030  0.3122  0.3122  0.3515  0.3638
  0.3638  0.4012  0.4012  0.4606  0.4606

  free energy =  -0.143306746536E+04  energy without entropy=  -0.143301839695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1066(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0684: real time    0.1120
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    2.2472: real time    2.2474
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3424: real time    2.3870

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2668196E-04  (-0.5829451E-04)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7282196 magnetization 

  free energy =  -0.143306749205E+04  energy without entropy=  -0.143301830414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.22372-17120.14765-17144.39039  -126.40720  -330.44306  -205.62512
  Hartree  2580.65146  2620.98130  2598.44115  -100.02839  -313.33728  -165.22021
  E(xc)   -3993.20733 -3990.91066 -3992.16748     1.67114     0.68289     0.25873
  Local    2282.96666  2208.10667  2260.98226   214.60907   652.85535   368.59119
  n-local -2682.04807 -2682.04807 -2682.04807     0.00000     0.00000     0.00000
  augment  1408.43893  1408.43893  1408.43893     0.00000     0.00000     0.00000
  Kinetic 10510.41741 10513.35859 10500.73565     8.25560    -2.07214     0.12940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.63613   -17.85236   -25.63943    -1.89978     7.68576    -1.86602
  in kB     -17.50048   -12.68157   -18.21318    -1.34952     5.45964    -1.32554
  external pressure =      -16.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.57 kB
  Total+kin.     2.893       4.604       0.214      -2.871       6.915      -1.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.06749205 eV

  energy  without entropy=    -1433.01830414  energy(sigma->0) =    -1433.05109608
 
 d Force = 0.1229949E+00[-0.963E-02, 0.256E+00]  d Energy = 0.1229910E+00 0.386E-05
 d Force = 0.1026996E+02[ 0.820E+01, 0.123E+02]  d Ewald  = 0.1027056E+02-0.601E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.067492  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.668805 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5283: real time    0.6060
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4651.03       4579.17

    ORTHCH:  cpu time    0.2554: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5291: real time   15.8358


--------------------------------------- Iteration   1067(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0745
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.7490: real time    3.7494
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0024: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.8791: real time    3.9185

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1279233E+00  (-0.4540001E-02)
 number of electron     895.9999929 magnetization 
 augmentation part      199.7250585 magnetization 

  free energy =  -0.143319538862E+04  energy without entropy=  -0.143316237037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1067(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6792: real time    3.6798
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8198: real time    3.8465

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6769679E-02  (-0.7474999E-02)
 number of electron     895.9999929 magnetization 
 augmentation part      199.7228196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.3880  2.2911  1.9292  1.9292  1.4931  1.4931  1.3010  1.3010  1.0241  1.0241
  0.9678  0.9063  0.9063  0.5553  0.5553  0.7166  0.7166  0.5895  0.5895  0.4938
  0.4938  0.4131  0.4131  0.4841  0.4841  0.2924  0.2924  0.4419  0.4419  0.3213
  0.3213  0.3654  0.3654  0.4089  0.4089  0.3517  0.3860

  free energy =  -0.143320215830E+04  energy without entropy=  -0.143316886066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1067(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0678
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3885: real time    3.3889
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5283: real time    3.5528

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2814442E-03  (-0.4503567E-03)
 number of electron     895.9999929 magnetization 
 augmentation part      199.7225697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.4067  2.2894  1.8933  1.8933  1.5258  1.5258  1.2454  1.2454  1.0781  1.0781
  0.9369  0.9369  0.9171  0.7450  0.7450  0.5413  0.5413  0.6097  0.6097  0.4395
  0.4395  0.5673  0.5248  0.5248  0.2768  0.2768  0.4215  0.4215  0.4945  0.3207
  0.3207  0.3967  0.3967  0.3614  0.3614  0.3531  0.4104  0.4104

  free energy =  -0.143320243975E+04  energy without entropy=  -0.143316939082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1067(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0686
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1770: real time    2.1772
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2536: real time    2.2739

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1970470E-04  (-0.5233281E-04)
 number of electron     895.9999929 magnetization 
 augmentation part      199.7225697 magnetization 

  free energy =  -0.143320245945E+04  energy without entropy=  -0.143316922983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.24312-17118.08951-17144.31053  -135.95040  -331.26560  -206.78161
  Hartree  2569.95997  2620.03326  2599.28984  -105.10284  -316.12072  -165.95497
  E(xc)   -3993.21691 -3990.98027 -3992.10009     1.66229     0.71968     0.32391
  Local    2306.09291  2206.30851  2259.48632   229.16397   657.36143   370.50450
  n-local -2680.68525 -2680.68525 -2680.68525     0.00000     0.00000     0.00000
  augment  1408.52028  1408.52028  1408.52028     0.00000     0.00000     0.00000
  Kinetic 10509.34873 10513.24292 10499.50126     8.38688    -2.84501    -0.29193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.85487   -17.28154   -25.92965    -1.84011     7.84978    -2.20010
  in kB     -17.65586   -12.27608   -18.41934    -1.30714     5.57616    -1.56286
  external pressure =      -16.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.59 kB
  Total+kin.     2.693       4.975       0.098      -2.624       6.832      -1.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.20245945 eV

  energy  without entropy=    -1433.16922983  energy(sigma->0) =    -1433.19138291
 
 d Force = 0.1352094E+00[ 0.267E-03, 0.270E+00]  d Energy = 0.1349674E+00 0.242E-03
 d Force = 0.1088111E+02[ 0.880E+01, 0.130E+02]  d Ewald  = 0.1088138E+02-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.202459  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.803772 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5257: real time    0.6143
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4652.16       4579.88

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4186: real time   15.7176


--------------------------------------- Iteration   1068(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0684
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7640: real time    3.7644
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8913: real time    3.9231

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1323144E+00  (-0.4723736E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.7217015 magnetization 

  free energy =  -0.143333475414E+04  energy without entropy=  -0.143331700195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1068(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0657
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6727: real time    3.6731
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8114: real time    3.8341

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7669780E-02  (-0.8442379E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.7180259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.3591  2.3591  1.8465  1.8465  1.5030  1.2637  1.2637  1.1816  0.9876  0.9876
  1.0329  1.0329  0.7217  0.7217  0.1704  0.6343  0.6343  0.4940  0.4940  0.5519
  0.5519  0.4118  0.4118  0.3845  0.3845  0.4802  0.3061  0.3061  0.4148  0.4148
  0.3725  0.3725  0.4150  0.3401  0.3721

  free energy =  -0.143334242392E+04  energy without entropy=  -0.143332487227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1068(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0909
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4762: real time    3.4766
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6126: real time    3.6603

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3609264E-03  (-0.4984567E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.7179021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.3578  2.3578  1.9178  1.9178  1.3504  1.3149  1.3149  1.2360  0.9945  0.9945
  1.0255  1.0255  0.7500  0.7500  0.1702  0.6363  0.6363  0.4904  0.4904  0.5545
  0.5545  0.4169  0.4169  0.3936  0.3936  0.4821  0.4821  0.3066  0.3066  0.3595
  0.3595  0.4004  0.4004  0.4620  0.3370  0.3752

  free energy =  -0.143334278485E+04  energy without entropy=  -0.143332510346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1068(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0728
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2212: real time    2.2214
       DOS:  cpu time    0.0018: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    2.2947: real time    2.3265

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2103973E-04  (-0.5638145E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.7179021 magnetization 

  free energy =  -0.143334280589E+04  energy without entropy=  -0.143332524943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5574: real time    0.5578
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.43174-17115.68451-17144.84825  -145.79815  -331.81132  -207.75899
  Hartree  2558.70285  2619.49829  2599.65018  -110.41494  -318.34683  -166.76975
  E(xc)   -3993.21084 -3991.04485 -3992.01371     1.65440     0.76492     0.38999
  Local    2330.04027  2203.73081  2259.02621   244.31494   660.90300   372.35719
  n-local -2679.30029 -2679.30029 -2679.30029     0.00000     0.00000     0.00000
  augment  1408.61013  1408.61013  1408.61013     0.00000     0.00000     0.00000
  Kinetic 10508.31801 10512.99918 10498.26524     8.56918    -3.54381    -0.80841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.90308   -16.82271   -26.24196    -1.67457     7.96595    -2.58997
  in kB     -17.69011   -11.95015   -18.64119    -1.18955     5.65868    -1.83980
  external pressure =      -16.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.61 kB
  Total+kin.     2.583       5.296      -0.039      -2.323       6.720      -1.848


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.34280589 eV

  energy  without entropy=    -1433.32524943  energy(sigma->0) =    -1433.33695373
 
 d Force = 0.1404524E+00[ 0.350E-02, 0.277E+00]  d Energy = 0.1403464E+00 0.106E-03
 d Force = 0.1132144E+02[ 0.922E+01, 0.134E+02]  d Ewald  = 0.1132135E+02 0.904E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.342806  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.944118 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5240: real time    0.5911
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4652.30       4578.47

    ORTHCH:  cpu time    0.2596: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5389: real time   15.8691


--------------------------------------- Iteration   1069(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0613
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7165: real time    3.7168
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8419: real time    3.8674

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1314090E+00  (-0.4696968E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7169964 magnetization 

  free energy =  -0.143347419380E+04  energy without entropy=  -0.143347043840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1069(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0857
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6586: real time    3.6590
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7992: real time    3.8389

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8013593E-02  (-0.8679632E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7115377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3775  2.3775  1.9728  1.9728  1.3996  1.3127  1.3127  1.1681  1.1203  1.1203
  1.0185  1.0185  0.8056  0.8056  0.6448  0.6448  0.6694  0.4839  0.4839  0.1916
  0.4282  0.4282  0.5254  0.5254  0.3731  0.3731  0.5188  0.5188  0.3090  0.3090
  0.3175  0.3446  0.3446  0.4122  0.4122  0.4439  0.4004  0.4004

  free energy =  -0.143348220740E+04  energy without entropy=  -0.143347845378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1069(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0768
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3808: real time    3.3811
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5323: real time    3.5546

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3595398E-03  (-0.4659516E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7129239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.3782  2.3782  1.9830  1.9830  1.4004  1.3037  1.3037  1.2254  1.1258  1.1258
  1.0426  1.0426  0.8681  0.8681  0.6726  0.6726  0.6696  0.5107  0.5107  0.1879
  0.3714  0.3714  0.4144  0.4144  0.5073  0.5073  0.5373  0.4739  0.4739  0.2889
  0.3095  0.3095  0.3683  0.3683  0.3558  0.4172  0.4172  0.4428  0.4318

  free energy =  -0.143348256694E+04  energy without entropy=  -0.143347865125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1069(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0295
     EDDAV:  cpu time    2.2588: real time    2.2591
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3195: real time    2.3543

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3853233E-04  (-0.5025037E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7129239 magnetization 

  free energy =  -0.143348260547E+04  energy without entropy=  -0.143347867575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.61331-17112.99443-17145.96080  -155.97592  -332.12661  -208.53357
  Hartree  2547.42856  2618.94468  2599.69510  -115.83492  -320.24401  -167.11931
  E(xc)   -3993.19674 -3991.10925 -3991.91561     1.64446     0.82185     0.45515
  Local    2354.05072  2200.87992  2259.37012   259.87932   663.76228   373.55170
  n-local -2677.93741 -2677.93741 -2677.93741     0.00000     0.00000     0.00000
  augment  1408.69425  1408.69425  1408.69425     0.00000     0.00000     0.00000
  Kinetic 10507.34650 10512.66839 10497.04215     8.82362    -4.15083    -1.40764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.85890   -16.48533   -26.64367    -1.46344     8.06267    -3.05367
  in kB     -17.65872   -11.71049   -18.92655    -1.03956     5.72739    -2.16920
  external pressure =      -16.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.61 kB
  Total+kin.     2.512       5.559      -0.243      -2.013       6.604      -2.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48260547 eV

  energy  without entropy=    -1433.47867575  energy(sigma->0) =    -1433.48129556
 
 d Force = 0.1397871E+00[ 0.139E-02, 0.278E+00]  d Energy = 0.1397996E+00-0.125E-04
 d Force = 0.1160444E+02[ 0.950E+01, 0.137E+02]  d Ewald  = 0.1160398E+02 0.458E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1301


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.482605  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.083918 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5215: real time    0.6084
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4655.11       4580.86

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4223: real time   15.7650


--------------------------------------- Iteration   1070(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7273: real time    3.7277
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8531: real time    3.8839

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1250131E+00  (-0.5029332E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7110600 magnetization 

  free energy =  -0.143360757999E+04  energy without entropy=  -0.143361429262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1070(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0650
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6631: real time    3.6634
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0576: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7962: real time    3.8230

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8960815E-02  (-0.9615162E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7074254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.2725  2.2725  1.9121  1.7483  1.4759  1.4759  1.4385  1.2007  1.2007  0.9546
  0.9546  0.7112  0.7112  0.6634  0.6634  0.4225  0.4225  0.6716  0.6716  0.2248
  0.4744  0.4744  0.2844  0.2844  0.5207  0.3762  0.3762  0.4880  0.4880  0.4152
  0.4152  0.3432  0.3432  0.4012  0.4012  0.4065

  free energy =  -0.143361654081E+04  energy without entropy=  -0.143362341439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1070(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4591: real time    3.4595
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5864: real time    3.6151

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4032130E-03  (-0.5152779E-03)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7074563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2788  2.2788  1.9302  1.7456  1.4678  1.4678  1.4242  1.2106  1.2106  0.9479
  0.9479  0.7436  0.7436  0.7995  0.7995  0.4268  0.4268  0.6094  0.6094  0.4296
  0.4296  0.2375  0.4709  0.4709  0.5032  0.5032  0.5052  0.3245  0.3245  0.2855
  0.3193  0.3193  0.4080  0.4080  0.3891  0.3891  0.4060

  free energy =  -0.143361694402E+04  energy without entropy=  -0.143362378424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1070(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0654
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2775: real time    2.2778
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3509: real time    2.3709

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3119228E-04  (-0.5252483E-04)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7074563 magnetization 

  free energy =  -0.143361697521E+04  energy without entropy=  -0.143362385125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.62198-17110.11950-17147.57368  -166.49464  -332.26847  -209.08144
  Hartree  2536.25292  2618.36922  2599.68005  -121.20239  -321.70570  -167.51424
  E(xc)   -3993.17429 -3991.16404 -3991.80592     1.63697     0.89059     0.51625
  Local    2377.88794  2197.89962  2260.22397   275.73044   665.84527   374.60071
  n-local -2676.57222 -2676.57222 -2676.57222     0.00000     0.00000     0.00000
  augment  1408.78548  1408.78548  1408.78548     0.00000     0.00000     0.00000
  Kinetic 10506.46095 10512.22223 10495.84269     9.12189    -4.65649    -2.06919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.61268   -16.21070   -27.05112    -1.20772     8.10520    -3.54792
  in kB     -17.48382   -11.51540   -19.21598    -0.85792     5.75759    -2.52029
  external pressure =      -16.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.64 kB
  Total+kin.     2.560       5.802      -0.457      -1.695       6.462      -2.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.61697521 eV

  energy  without entropy=    -1433.62385125  energy(sigma->0) =    -1433.61926723
 
 d Force = 0.1344275E+00[-0.512E-02, 0.274E+00]  d Energy = 0.1343697E+00 0.577E-04
 d Force = 0.1174760E+02[ 0.964E+01, 0.139E+02]  d Ewald  = 0.1174678E+02 0.817E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1257


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.616975  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.218288 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5257: real time    0.6301
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4656.52       4579.59

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5223: real time   15.8607


--------------------------------------- Iteration   1071(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7921: real time    3.7925
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9189: real time    3.9487

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1172706E+00  (-0.4466978E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.7068977 magnetization 

  free energy =  -0.143373421462E+04  energy without entropy=  -0.143374907281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1071(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0740
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6121: real time    3.6124
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7521: real time    3.7809

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8194355E-02  (-0.8842256E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.7017094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.2569  2.2569  1.9650  1.7117  1.4965  1.4965  1.4489  1.2284  1.2284  0.9769
  0.9769  0.9170  0.9170  0.7367  0.7367  0.7673  0.6155  0.6155  0.4431  0.4431
  0.4954  0.4954  0.5552  0.2763  0.2917  0.2917  0.3529  0.3529  0.4768  0.4768
  0.4143  0.4143  0.3254  0.4700  0.3812  0.3812  0.4456  0.3640  0.3896

  free energy =  -0.143374240898E+04  energy without entropy=  -0.143375722782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1071(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0263
     EDDAV:  cpu time    3.4204: real time    3.4207
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5496: real time    3.5781

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3606263E-03  (-0.4496067E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.7026702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2227  2.0887  1.9062  1.6631  1.4215  1.4215  1.2357  1.2357  0.9800  0.9800
  0.8472  0.8472  0.7439  0.7439  0.6811  0.6811  0.4536  0.4536  0.5309  0.5309
  0.5002  0.5002  0.3734  0.3734  0.2830  0.2830  0.4532  0.4532  0.4340  0.4340
  0.3471  0.3471  0.3662  0.3662  0.3519

  free energy =  -0.143374276961E+04  energy without entropy=  -0.143375753529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1071(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0790
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2389: real time    2.2391
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3174: real time    2.3463

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3180866E-04  (-0.5006950E-04)
 number of electron     896.0000160 magnetization 
 augmentation part      199.7026702 magnetization 

  free energy =  -0.143374280141E+04  energy without entropy=  -0.143375754798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0735: real time    0.0735
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5593: real time    0.5601
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.30914-17107.19270-17149.58568  -177.34723  -332.30399  -209.38341
  Hartree  2525.18173  2617.96322  2599.40088  -126.70767  -322.92598  -167.60961
  E(xc)   -3993.15000 -3991.21307 -3991.69121     1.63207     0.97112     0.56868
  Local    2401.36575  2194.74211  2261.70956   292.03857   667.41078   375.11184
  n-local -2675.26233 -2675.26233 -2675.26233     0.00000     0.00000     0.00000
  augment  1408.86508  1408.86508  1408.86508     0.00000     0.00000     0.00000
  Kinetic 10505.67181 10511.67479 10494.68963     9.45804    -5.05876    -2.76325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.26859   -16.05440   -27.50555    -0.92623     8.09317    -4.07576
  in kB     -17.23939   -11.40437   -19.53879    -0.65795     5.74905    -2.89525
  external pressure =      -16.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.64 kB
  Total+kin.     2.658       5.983      -0.709      -1.382       6.298      -2.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.74280141 eV

  energy  without entropy=    -1433.75754798  energy(sigma->0) =    -1433.74771694
 
 d Force = 0.1259393E+00[-0.140E-01, 0.266E+00]  d Energy = 0.1258262E+00 0.113E-03
 d Force = 0.1177347E+02[ 0.967E+01, 0.139E+02]  d Ewald  = 0.1177234E+02 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.742801  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.344114 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5334: real time    0.7341
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4655.81       4577.91

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4760: real time   15.8671


--------------------------------------- Iteration   1072(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7191: real time    3.7196
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8489: real time    3.8723

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1074614E+00  (-0.4633163E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6988765 magnetization 

  free energy =  -0.143385023098E+04  energy without entropy=  -0.143387029597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1072(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0702
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6206: real time    3.6210
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7480: real time    3.7863

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8250793E-02  (-0.8913566E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6969686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.1997  2.1997  2.0056  1.7639  1.4260  1.4260  1.2748  1.2748  1.0435  1.0435
  0.8555  0.8555  0.8521  0.8521  0.8372  0.7877  0.4631  0.4631  0.6032  0.6032
  0.5210  0.5210  0.4199  0.4199  0.2740  0.3276  0.3276  0.3197  0.3197  0.4176
  0.4176  0.4274  0.4274  0.4315  0.4315  0.3920  0.3639

  free energy =  -0.143385848177E+04  energy without entropy=  -0.143387845950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1072(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0718
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.3258: real time    3.3262
       DOS:  cpu time    0.0021: real time    0.0053
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4660: real time    3.4946

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3700041E-03  (-0.4695387E-03)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6956360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2240  2.1338  2.0486  1.7671  1.4441  1.4441  1.3441  1.3441  1.0359  1.0359
  0.8794  0.8794  0.9111  0.9111  0.8917  0.6997  0.6997  0.7086  0.4709  0.4709
  0.5085  0.5085  0.4328  0.4328  0.2661  0.4155  0.4155  0.4371  0.4371  0.4671
  0.4671  0.3334  0.3334  0.3211  0.3211  0.3944  0.3475  0.3649

  free energy =  -0.143385885177E+04  energy without entropy=  -0.143387892053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1072(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0863
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.2315: real time    2.2317
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3131: real time    2.3444

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3392874E-04  (-0.5085636E-04)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6956360 magnetization 

  free energy =  -0.143385888570E+04  energy without entropy=  -0.143387891687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5600: real time    0.5604
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0643: real time    0.0652
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.54279-17104.37492-17151.87130  -188.50932  -332.30354  -209.42348
  Hartree  2514.48213  2617.30199  2599.20291  -132.33555  -323.73566  -167.46043
  E(xc)   -3993.12473 -3991.25596 -3991.57320     1.63062     1.06603     0.61079
  Local    2424.04281  2191.99843  2263.33298   308.75148   668.35833   375.15127
  n-local -2674.00836 -2674.00836 -2674.00836     0.00000     0.00000     0.00000
  augment  1408.92121  1408.92121  1408.92121     0.00000     0.00000     0.00000
  Kinetic 10504.98272 10511.04605 10493.58488     9.80740    -5.35429    -3.47504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.87847   -16.00303   -28.04236    -0.65535     8.03087    -4.59690
  in kB     -16.96226   -11.36788   -19.92012    -0.46554     5.70479    -3.26544
  external pressure =      -16.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.62 kB
  Total+kin.     2.772       6.109      -1.023      -1.099       6.116      -2.763


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.85888570 eV

  energy  without entropy=    -1433.87891687  energy(sigma->0) =    -1433.86556276
 
 d Force = 0.1164331E+00[-0.231E-01, 0.256E+00]  d Energy = 0.1160843E+00 0.349E-03
 d Force = 0.1170322E+02[ 0.960E+01, 0.138E+02]  d Ewald  = 0.1170180E+02 0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.858886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.460198 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5243: real time    0.6618
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4659.33       4579.59

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3094: real time   15.6732


--------------------------------------- Iteration   1073(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7237: real time    3.7241
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0582: real time    0.0620
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.8894

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9869396E-01  (-0.5464563E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6938208 magnetization 

  free energy =  -0.143395754574E+04  energy without entropy=  -0.143398053987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1073(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0678
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6211: real time    3.6218
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7650: real time    3.7879

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8124327E-02  (-0.8782705E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6910174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.2780  2.2780  2.0064  1.4672  1.4161  1.4161  1.2316  1.2316  1.2273  1.0750
  1.0750  0.7796  0.7796  0.8092  0.8092  0.5785  0.5785  0.4646  0.4646  0.3366
  0.3366  0.4051  0.4051  0.5042  0.5042  0.4749  0.4749  0.4316  0.4316  0.2968
  0.4257  0.4257  0.3274  0.3476  0.3476

  free energy =  -0.143396567006E+04  energy without entropy=  -0.143398909261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1073(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0753
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.3583: real time    3.3588
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5014: real time    3.5296

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3567672E-03  (-0.4692765E-03)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6907805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.2745  2.2745  2.0219  1.5056  1.5056  1.4599  1.2628  1.1993  1.1993  1.0672
  1.0672  0.8126  0.8126  0.7419  0.7419  0.5271  0.5271  0.3697  0.3697  0.4430
  0.4430  0.5655  0.5655  0.5184  0.5184  0.3994  0.3994  0.4643  0.4305  0.4305
  0.4021  0.4021  0.3088  0.3088  0.3296  0.3650

  free energy =  -0.143396602683E+04  energy without entropy=  -0.143398919359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1073(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0838
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2159: real time    2.2162
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2888: real time    2.3278

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3326150E-04  (-0.5007676E-04)
 number of electron     896.0000150 magnetization 
 augmentation part      199.6907805 magnetization 

  free energy =  -0.143396606009E+04  energy without entropy=  -0.143398924755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0743: real time    0.0743
    FORLOC:  cpu time    0.0564: real time    0.0564
    FORNL :  cpu time    0.7444: real time    0.7447
    STRESS:  cpu time    0.2080: real time    0.2080
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.21115-17101.84663-17154.28804  -199.93642  -332.33992  -209.19004
  Hartree  2503.97540  2616.47202  2598.64703  -137.99819  -324.27921  -167.08028
  E(xc)   -3993.09973 -3991.28768 -3991.45363     1.63658     1.17237     0.64002
  Local    2445.95898  2189.73615  2265.40585   325.72581   668.88481   374.73067
  n-local -2672.82589 -2672.82589 -2672.82589     0.00000     0.00000     0.00000
  augment  1408.96174  1408.96174  1408.96174     0.00000     0.00000     0.00000
  Kinetic 10504.41363 10510.33119 10492.55747    10.13859    -5.53448    -4.16824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.45850   -16.09058   -28.62694    -0.43363     7.90357    -5.06787
  in kB     -16.66394   -11.43007   -20.33538    -0.30803     5.61437    -3.60000
  external pressure =      -16.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.56 kB
  Total+kin.     2.896       6.150      -1.373      -0.872       5.907      -2.982


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.96606009 eV

  energy  without entropy=    -1433.98924755  energy(sigma->0) =    -1433.97378924
 
 d Force = 0.1075571E+00[-0.313E-01, 0.246E+00]  d Energy = 0.1071744E+00 0.383E-03
 d Force = 0.1155825E+02[ 0.947E+01, 0.136E+02]  d Ewald  = 0.1155663E+02 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.966060  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.567373 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5278: real time    0.7116
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4658.20       4581.98

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5765: real time   16.0296


--------------------------------------- Iteration   1074(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7065: real time    3.7068
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8353: real time    3.8655

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9327285E-01  (-0.4167266E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6854189 magnetization 

  free energy =  -0.143405929968E+04  energy without entropy=  -0.143408369927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1074(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0633: real time    0.1064
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6258: real time    3.6262
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0639: real time    0.0640
    MIXING:  cpu time    0.0075: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7867: real time    3.8315

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6779975E-02  (-0.7442101E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6825477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.2875  2.2875  1.8707  1.5996  1.5996  1.4996  1.2890  1.0554  1.0554  1.1211
  1.1211  0.8000  0.8000  0.8986  0.8986  0.7577  0.7577  0.5836  0.5836  0.4610
  0.4610  0.4091  0.4091  0.2400  0.4865  0.4865  0.4992  0.4992  0.2833  0.3617
  0.3617  0.3095  0.4211  0.4211  0.3572  0.3780  0.3780  0.4523

  free energy =  -0.143406607966E+04  energy without entropy=  -0.143409038341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1074(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0845
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3160: real time    3.3164
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4557: real time    3.4967

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2663987E-03  (-0.3922443E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6845372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2729  2.2729  1.8713  1.6482  1.6482  1.4554  1.2776  1.2776  1.0477  1.0477
  1.0270  1.0270  0.8350  0.8350  0.7811  0.7811  0.7962  0.6122  0.6122  0.4599
  0.4599  0.3705  0.3705  0.2311  0.5034  0.5034  0.4658  0.4658  0.2845  0.3086
  0.4827  0.4530  0.3577  0.3746  0.3746  0.4218  0.4218  0.4050  0.4050

  free energy =  -0.143406634606E+04  energy without entropy=  -0.143409057075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1074(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2241: real time    2.2244
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2956: real time    2.3201

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2122314E-04  (-0.4223197E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6845372 magnetization 

  free energy =  -0.143406636728E+04  energy without entropy=  -0.143409056605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.22431-17099.79542-17156.68213  -211.56811  -332.48640  -208.67788
  Hartree  2494.00961  2615.50399  2598.15969  -143.64743  -324.54990  -166.56481
  E(xc)   -3993.06778 -3991.29982 -3991.32608     1.65249     1.28700     0.65077
  Local    2466.74884  2188.16121  2267.41710   342.86826   669.05700   373.89954
  n-local -2671.74355 -2671.74355 -2671.74355     0.00000     0.00000     0.00000
  augment  1409.00462  1409.00462  1409.00462     0.00000     0.00000     0.00000
  Kinetic 10503.96327 10509.54549 10491.60733    10.41729    -5.59147    -4.81975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.94079   -16.25495   -29.19450    -0.27749     7.71622    -5.51213
  in kB     -16.29618   -11.54684   -20.73855    -0.19712     5.48128    -3.91559
  external pressure =      -16.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.50 kB
  Total+kin.     3.080       6.147      -1.712      -0.710       5.675      -3.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.06636728 eV

  energy  without entropy=    -1434.09056605  energy(sigma->0) =    -1434.07443354
 
 d Force = 0.1007527E+00[-0.367E-01, 0.238E+00]  d Energy = 0.1003072E+00 0.446E-03
 d Force = 0.1135791E+02[ 0.928E+01, 0.134E+02]  d Ewald  = 0.1135611E+02 0.179E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.066367  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.667680 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5231: real time    0.5874
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4656.23       4580.16

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3085: real time   15.6230


--------------------------------------- Iteration   1075(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0814
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6901: real time    3.6906
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8627

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8895545E-01  (-0.4687655E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6806677 magnetization 

  free energy =  -0.143415530151E+04  energy without entropy=  -0.143417859121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1075(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0679
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6112: real time    3.6116
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7511: real time    3.7753

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7387333E-02  (-0.8018587E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6780322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1970  2.1970  1.9564  1.6106  1.6106  1.3009  1.3009  1.0807  1.0807  0.8933
  0.8933  0.9442  0.9442  0.7340  0.7340  0.4615  0.4615  0.5143  0.5143  0.5311
  0.5311  0.2426  0.5605  0.3908  0.3908  0.4816  0.4816  0.3886  0.3886  0.4595
  0.4595  0.2919  0.3113  0.3026  0.3996  0.3996

  free energy =  -0.143416268884E+04  energy without entropy=  -0.143418621386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1075(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.1381
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3974: real time    3.3978
       DOS:  cpu time    0.0019: real time    0.0080
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5672: real time    3.6358

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2745783E-03  (-0.4385411E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6779653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1780  2.1780  1.9109  1.9109  1.4484  1.4484  1.2579  1.0625  1.0625  0.9258
  0.9258  0.9454  0.9454  0.7309  0.7309  0.5635  0.5635  0.6501  0.4399  0.4399
  0.2431  0.5003  0.5003  0.3479  0.3479  0.4473  0.4473  0.2855  0.2855  0.5061
  0.5061  0.3313  0.4329  0.4329  0.4325  0.4325  0.3961

  free energy =  -0.143416296342E+04  energy without entropy=  -0.143418644852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1075(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0854
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1687: real time    2.1691
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2300: real time    2.2826

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2542169E-04  (-0.4551075E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6779653 magnetization 

  free energy =  -0.143416298884E+04  energy without entropy=  -0.143418645572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1964: real time    0.1965
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.51181-17098.40920-17158.89487  -223.32735  -332.81573  -207.88623
  Hartree  2484.56807  2614.19178  2597.69460  -149.25801  -324.48405  -165.77087
  E(xc)   -3993.02944 -3991.28368 -3991.19176     1.68383     1.40996     0.64491
  Local    2486.28490  2187.67626  2269.24692   360.08240   668.89286   372.53369
  n-local -2670.76152 -2670.76152 -2670.76152     0.00000     0.00000     0.00000
  augment  1409.05597  1409.05597  1409.05597     0.00000     0.00000     0.00000
  Kinetic 10503.64566 10508.69008 10490.75933    10.61706    -5.53728    -5.40447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.37966   -16.47180   -29.72282    -0.20208     7.46576    -5.88297
  in kB     -15.89757   -11.70088   -21.11385    -0.14355     5.30337    -4.17902
  external pressure =      -16.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.46 kB
  Total+kin.     3.290       6.114      -2.024      -0.622       5.417      -3.359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.16298884 eV

  energy  without entropy=    -1434.18645572  energy(sigma->0) =    -1434.17081113
 
 d Force = 0.9715835E-01[-0.389E-01, 0.233E+00]  d Energy = 0.9662156E-01 0.537E-03
 d Force = 0.1111586E+02[ 0.905E+01, 0.132E+02]  d Ewald  = 0.1111396E+02 0.190E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1397


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.162989  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.764301 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5320: real time    0.7075
    FEWALD:  cpu time    0.0079: real time    0.0087

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4654.12       4577.91

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3015: real time   15.7783


--------------------------------------- Iteration   1076(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0712
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7073: real time    3.7077
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8367: real time    3.8708

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8957325E-01  (-0.5003951E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6759413 magnetization 

  free energy =  -0.143425253667E+04  energy without entropy=  -0.143427354786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1076(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0701
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6327: real time    3.6331
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.7984

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7487106E-02  (-0.8148032E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6742793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.1735  2.1735  1.9602  1.7852  1.4696  1.4696  1.2769  1.0293  1.0293  1.0289
  1.0289  0.8439  0.8439  0.8903  0.8903  0.7759  0.6121  0.6121  0.4080  0.4080
  0.4824  0.4824  0.5517  0.5042  0.5042  0.3698  0.3698  0.2421  0.4282  0.4282
  0.2962  0.2962  0.2991  0.4704  0.4683  0.4169  0.4169  0.3657  0.3948

  free energy =  -0.143426002378E+04  energy without entropy=  -0.143428070148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1076(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0758
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3041: real time    3.3045
       DOS:  cpu time    0.0020: real time    0.3900
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4421: real time    3.8627

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3040459E-03  (-0.4198807E-03)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6734637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  2.2934  1.8687  1.8687  1.4815  1.4815  1.1159  1.1159  1.1255  1.1255  0.9438
  0.9438  0.7849  0.7849  0.7052  0.5455  0.5455  0.4881  0.4881  0.4269  0.4269
  0.5250  0.5250  0.5328  0.5046  0.5046  0.2746  0.2746  0.3820  0.3820  0.4428
  0.3462  0.3462  0.3899  0.3715  0.3715

  free energy =  -0.143426032782E+04  energy without entropy=  -0.143428127941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1076(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.1494
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2323: real time    2.2326
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3027: real time    2.4101

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2646518E-04  (-0.4691832E-04)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6734637 magnetization 

  free energy =  -0.143426035429E+04  energy without entropy=  -0.143428120404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.02604-17097.86305-17160.76919  -235.12366  -333.39868  -206.81834
  Hartree  2475.91877  2612.53262  2597.48148  -154.82802  -324.43005  -164.88277
  E(xc)   -3992.98376 -3991.23939 -3991.04786     1.73141     1.54048     0.61689
  Local    2504.28165  2188.45103  2270.55720   377.26967   668.84488   370.78385
  n-local -2669.92367 -2669.92367 -2669.92367     0.00000     0.00000     0.00000
  augment  1409.11357  1409.11357  1409.11357     0.00000     0.00000     0.00000
  Kinetic 10503.47169 10507.78220 10490.00965    10.72263    -5.38512    -5.87879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.77927   -16.77817   -30.21029    -0.22798     7.17149    -6.17916
  in kB     -15.47109   -11.91851   -21.46013    -0.16195     5.09433    -4.38942
  external pressure =      -16.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.41 kB
  Total+kin.     3.525       6.021      -2.305      -0.619       5.146      -3.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26035429 eV

  energy  without entropy=    -1434.28120404  energy(sigma->0) =    -1434.26730421
 
 d Force = 0.9771764E-01[-0.363E-01, 0.232E+00]  d Energy = 0.9736545E-01 0.352E-03
 d Force = 0.1084469E+02[ 0.880E+01, 0.129E+02]  d Ewald  = 0.1084271E+02 0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1337


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0089

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.260354  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.861667 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5249: real time    0.6425
    FEWALD:  cpu time    0.0081: real time    0.0084

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4648.08       4581.00

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2652: real time   16.1290


--------------------------------------- Iteration   1077(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0820
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6726: real time    3.6731
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8009: real time    3.8464

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9351970E-01  (-0.6325350E-02)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6702564 magnetization 

  free energy =  -0.143435384753E+04  energy without entropy=  -0.143437090193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1077(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0670
    SETDIJ:  cpu time    0.0245: real time    0.0248
     EDDAV:  cpu time    3.5808: real time    3.5815
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7125: real time    3.7437

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8379925E-02  (-0.9008779E-02)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6685564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.1138  1.8775  1.8775  1.4860  1.4860  1.2212  1.2212  1.0851  1.0851  0.9979
  0.9979  0.7392  0.7392  0.8489  0.8489  0.5540  0.5540  0.6543  0.4523  0.4523
  0.6171  0.4606  0.4606  0.5119  0.5119  0.4590  0.4590  0.3571  0.3571  0.2782
  0.2782  0.3837  0.3837  0.3392  0.3392  0.3808  0.3951

  free energy =  -0.143436222745E+04  energy without entropy=  -0.143437922738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1077(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0758
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4592: real time    3.4595
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    3.6041: real time    3.6332

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3517321E-03  (-0.4950368E-03)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6684274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1041  1.9447  1.9447  1.5050  1.5050  1.2460  1.2460  1.0626  1.0626  1.0054
  1.0054  0.9122  0.9122  0.7354  0.7354  0.6026  0.6026  0.5465  0.5465  0.6263
  0.6263  0.4281  0.4281  0.4552  0.4552  0.5300  0.5300  0.3584  0.3584  0.2835
  0.2835  0.4747  0.3383  0.3383  0.4098  0.3712  0.3623  0.3623

  free energy =  -0.143436257918E+04  energy without entropy=  -0.143437974565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1077(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2496: real time    2.2499
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3238: real time    2.3479

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2616385E-04  (-0.5369075E-04)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6684274 magnetization 

  free energy =  -0.143436260535E+04  energy without entropy=  -0.143437970455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.73848-17098.31066-17162.15723  -246.85836  -334.30311  -205.48010
  Hartree  2467.78236  2610.53573  2597.38233  -160.35001  -324.12037  -163.83746
  E(xc)   -3992.93542 -3991.17157 -3990.90588     1.79355     1.67528     0.57039
  Local    2520.95754  2190.61496  2271.32650   394.32929   668.70646   368.61899
  n-local -2669.23378 -2669.23378 -2669.23378     0.00000     0.00000     0.00000
  augment  1409.17432  1409.17432  1409.17432     0.00000     0.00000     0.00000
  Kinetic 10503.40598 10506.82253 10489.34769    10.72969    -5.15552    -6.21882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.21897   -17.19996   -30.69753    -0.35584     6.80273    -6.34699
  in kB     -15.07307   -12.21813   -21.80624    -0.25277     4.83238    -4.50864
  external pressure =      -16.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.33 kB
  Total+kin.     3.734       5.846      -2.584      -0.699       4.840      -3.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.36260535 eV

  energy  without entropy=    -1434.37970455  energy(sigma->0) =    -1434.36830508
 
 d Force = 0.1026770E+00[-0.298E-01, 0.235E+00]  d Energy = 0.1022511E+00 0.426E-03
 d Force = 0.1055000E+02[ 0.852E+01, 0.126E+02]  d Ewald  = 0.1054800E+02 0.200E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.362605  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.963918 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5175: real time    0.7173
    FEWALD:  cpu time    0.0080: real time    0.0086

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4644.98       4580.72

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3700: real time   15.7783


--------------------------------------- Iteration   1078(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0712
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7074: real time    3.7085
       DOS:  cpu time    0.0022: real time    0.0038
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8369: real time    3.8734

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1031770E+00  (-0.5607744E-02)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6653105 magnetization 

  free energy =  -0.143446575622E+04  energy without entropy=  -0.143447802725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1078(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0797
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5989: real time    3.5993
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7304: real time    3.7751

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8170649E-02  (-0.8882832E-02)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6603194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.2247  1.9880  1.6633  1.6633  1.2057  1.2057  1.2915  1.2264  1.0617  1.0617
  0.7272  0.7272  0.7972  0.7972  0.8189  0.5837  0.5837  0.7077  0.4801  0.4801
  0.5844  0.4214  0.4214  0.2668  0.3209  0.3209  0.4582  0.4582  0.4761  0.3909
  0.3909  0.3682  0.3682  0.3595  0.4380

  free energy =  -0.143447392687E+04  energy without entropy=  -0.143448627556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1078(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0705
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5228: real time    3.5232
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6542: real time    3.6896

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3653291E-03  (-0.5184438E-03)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6604379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.2004  1.9806  1.6786  1.6786  1.2197  1.2197  1.3136  1.2589  1.1028  1.1028
  0.8485  0.8485  0.8636  0.6782  0.6782  0.5867  0.5867  0.6353  0.6353  0.5197
  0.5197  0.2676  0.3137  0.3137  0.4300  0.4300  0.4774  0.4774  0.4769  0.4236
  0.4236  0.4277  0.3349  0.3464  0.3726  0.3726

  free energy =  -0.143447429220E+04  energy without entropy=  -0.143448671664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1078(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0790
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2065: real time    2.2072
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2807: real time    2.3134

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.7385199E-05  (-0.6035600E-04)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6604379 magnetization 

  free energy =  -0.143447429958E+04  energy without entropy=  -0.143448680751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0351: real time    0.0351
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0635: real time    0.0640
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.63897-17099.87512-17162.92606  -258.42727  -335.59258  -203.87982
  Hartree  2460.23134  2607.61512  2597.36375  -165.72387  -323.92930  -162.57565
  E(xc)   -3992.91033 -3991.09266 -3990.78416     1.87288     1.81266     0.50534
  Local    2536.05484  2194.75724  2271.33546   411.04728   668.96012   365.93847
  n-local -2668.64155 -2668.64155 -2668.64155     0.00000     0.00000     0.00000
  augment  1409.17520  1409.17520  1409.17520     0.00000     0.00000     0.00000
  Kinetic 10503.45316 10505.79135 10488.74672    10.62860    -4.87857    -6.38473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.90778   -17.90189   -31.36212    -0.60238     6.37233    -6.39640
  in kB     -14.85201   -12.71676   -22.27834    -0.42790     4.52664    -4.54373
  external pressure =      -16.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.08 kB
  Total+kin.     3.769       5.471      -2.989      -0.871       4.508      -3.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.47429958 eV

  energy  without entropy=    -1434.48680751  energy(sigma->0) =    -1434.47846889
 
 d Force = 0.1119994E+00[-0.185E-01, 0.242E+00]  d Energy = 0.1116942E+00 0.305E-03
 d Force = 0.1023575E+02[ 0.823E+01, 0.122E+02]  d Ewald  = 0.1023374E+02 0.200E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.474300  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.075612 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5224: real time    0.6748
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4641.75       4580.44

    ORTHCH:  cpu time    0.2521: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4280: real time   15.9196


--------------------------------------- Iteration   1079(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0622
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6716: real time    3.6721
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8262

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1153905E+00  (-0.6253155E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6522673 magnetization 

  free energy =  -0.143458968270E+04  energy without entropy=  -0.143459718786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1079(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0729
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6294: real time    3.6298
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0602
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.7977

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9140870E-02  (-0.9917667E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6536330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1632  2.1632  1.6969  1.6969  1.3628  1.3062  1.3062  1.0615  1.0615  1.0958
  1.0351  1.0351  0.8441  0.6372  0.6372  0.7114  0.7114  0.5666  0.5666  0.6073
  0.2936  0.2936  0.5010  0.5010  0.2660  0.4379  0.4379  0.4689  0.4689  0.5111
  0.3585  0.3585  0.3863  0.3863  0.4337  0.4337  0.4506  0.3722

  free energy =  -0.143459882357E+04  energy without entropy=  -0.143460641311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1079(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0873
    SETDIJ:  cpu time    0.0245: real time    0.0251
     EDDAV:  cpu time    3.3503: real time    3.3509
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4989: real time    3.5361

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3808172E-03  (-0.5499128E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6534279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.1535  2.1535  1.6865  1.6865  1.3776  1.3334  1.3334  1.1489  1.0573  1.0573
  1.0220  1.0220  0.7022  0.7022  0.8391  0.7767  0.7767  0.5985  0.5985  0.6303
  0.4973  0.4973  0.5022  0.5022  0.2605  0.2605  0.5314  0.4390  0.4390  0.3241
  0.3241  0.4286  0.4286  0.3630  0.3630  0.3868  0.3868  0.4269  0.4269

  free energy =  -0.143459920439E+04  energy without entropy=  -0.143460671017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1079(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0658
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2888: real time    2.2891
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3591: real time    2.3819

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4542223E-04  (-0.6563822E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6534279 magnetization 

  free energy =  -0.143459924981E+04  energy without entropy=  -0.143460678029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.73428-17102.64531-17162.96173  -269.72369  -337.32767  -202.02658
  Hartree  2453.56796  2604.37159  2597.63699  -170.82779  -323.79507  -161.22051
  E(xc)   -3992.87882 -3990.98814 -3990.66413     1.96399     1.94821     0.41946
  Local    2549.44449  2200.44164  2270.44738   427.14520   669.58639   362.86270
  n-local -2668.22673 -2668.22673 -2668.22673     0.00000     0.00000     0.00000
  augment  1409.17111  1409.17111  1409.17111     0.00000     0.00000     0.00000
  Kinetic 10503.58119 10504.73606 10488.20575    10.43827    -4.56057    -6.34945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.70657   -18.77126   -32.02284    -1.00401     5.85129    -6.31438
  in kB     -14.70908   -13.33432   -22.74768    -0.71321     4.15651    -4.48547
  external pressure =      -16.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.77 kB
  Total+kin.     3.733       4.973      -3.391      -1.160       4.127      -3.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.59924981 eV

  energy  without entropy=    -1434.60678029  energy(sigma->0) =    -1434.60175997
 
 d Force = 0.1254904E+00[-0.351E-02, 0.254E+00]  d Energy = 0.1249502E+00 0.540E-03
 d Force = 0.9903650E+01[ 0.791E+01, 0.119E+02]  d Ewald  = 0.9901653E+01 0.200E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.599250  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.200562 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5346: real time    0.6640
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4643.16       4577.20

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3721: real time   15.7051


--------------------------------------- Iteration   1080(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0743
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7161: real time    3.7165
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8457: real time    3.8829

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1320964E+00  (-0.6001751E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6481059 magnetization 

  free energy =  -0.143473130082E+04  energy without entropy=  -0.143473412271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1080(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0873
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6029: real time    3.6034
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7882

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9144427E-02  (-0.9942973E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6475274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.1497  2.1497  1.6876  1.4446  1.4446  1.3551  1.3551  1.1824  1.1824  1.0966
  0.8686  0.8686  0.8122  0.5607  0.5607  0.7255  0.5856  0.5856  0.6648  0.6648
  0.5201  0.5201  0.4482  0.4482  0.4853  0.4853  0.4751  0.3135  0.3135  0.3906
  0.3906  0.3086  0.3302  0.3912  0.3912  0.3527

  free energy =  -0.143474044524E+04  energy without entropy=  -0.143474340915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1080(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0812
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4816: real time    3.4820
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6299: real time    3.6593

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3608557E-03  (-0.6049356E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6465160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.1722  2.1722  1.6499  1.4627  1.4627  1.3373  1.3373  1.2745  1.1641  1.1641
  0.8690  0.8690  0.5739  0.5739  0.8365  0.7172  0.7172  0.7258  0.5856  0.5856
  0.5117  0.5117  0.4932  0.4932  0.4473  0.4473  0.2992  0.2992  0.3715  0.3715
  0.3075  0.3240  0.4622  0.4043  0.4043  0.4040  0.4040

  free energy =  -0.143474080610E+04  energy without entropy=  -0.143474363950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1080(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0762
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2648: real time    2.2651
       DOS:  cpu time    0.0020: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    2.3416: real time    2.3710

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1021924E-04  (-0.6505908E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6465160 magnetization 

  free energy =  -0.143474081632E+04  energy without entropy=  -0.143474379676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.04284-17106.66996-17162.17645  -280.64377  -339.56310  -199.92936
  Hartree  2447.58735  2600.66171  2598.27435  -175.91027  -323.59926  -159.68636
  E(xc)   -3992.83210 -3990.85174 -3990.53796     2.07096     2.08186     0.31825
  Local    2561.36667  2207.90035  2268.50323   442.86896   670.57271   359.30994
  n-local -2667.90446 -2667.90446 -2667.90446     0.00000     0.00000     0.00000
  augment  1409.20197  1409.20197  1409.20197     0.00000     0.00000     0.00000
  Kinetic 10503.77260 10503.67455 10487.70272    10.13951    -4.25502    -6.10854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.48228   -19.61905   -32.56807    -1.47461     5.23719    -6.09607
  in kB     -14.54976   -13.93655   -23.13500    -1.04750     3.72028    -4.33039
  external pressure =      -17.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.50 kB
  Total+kin.     3.722       4.486      -3.712      -1.502       3.697      -3.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.74081632 eV

  energy  without entropy=    -1434.74379676  energy(sigma->0) =    -1434.74180980
 
 d Force = 0.1423032E+00[ 0.147E-01, 0.270E+00]  d Energy = 0.1415665E+00 0.737E-03
 d Force = 0.9549400E+01[ 0.757E+01, 0.115E+02]  d Ewald  = 0.9547471E+01 0.193E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.740816  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.342129 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5206: real time    0.5973
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4643.02       4577.62

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5165: real time   15.8381


--------------------------------------- Iteration   1081(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0705
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7259: real time    3.7263
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8594: real time    3.8908

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1496596E+00  (-0.6848961E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6445750 magnetization 

  free energy =  -0.143489046571E+04  energy without entropy=  -0.143489013410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1081(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0701
    SETDIJ:  cpu time    0.0249: real time    0.0256
     EDDAV:  cpu time    3.6150: real time    3.6155
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7531: real time    3.7828

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1024031E-01  (-0.1095413E-01)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6390235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1777  2.0995  1.7537  1.7537  1.4161  1.4161  1.3904  1.1967  1.1967  1.1689
  0.9151  0.9151  0.8822  0.6285  0.6285  0.7311  0.7311  0.7326  0.5727  0.5727
  0.5953  0.5953  0.4923  0.4923  0.4420  0.4420  0.4898  0.4898  0.2791  0.2791
  0.3571  0.3571  0.4267  0.4267  0.3244  0.3244  0.4054  0.4054  0.3592

  free energy =  -0.143490070602E+04  energy without entropy=  -0.143490061782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1081(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3944: real time    3.3948
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5323: real time    3.5546

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4095808E-03  (-0.6348232E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6408732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.0969  2.0969  2.0265  1.7936  1.4215  1.2211  1.2211  1.1156  1.0706  1.0706
  0.8167  0.8167  0.5925  0.5925  0.7646  0.7115  0.7115  0.5475  0.5475  0.5305
  0.5305  0.4273  0.4273  0.2401  0.4513  0.4513  0.4094  0.4094  0.3066  0.3066
  0.3023  0.3632  0.3632  0.3809  0.3894

  free energy =  -0.143490111560E+04  energy without entropy=  -0.143490086816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1081(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0754
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.4507: real time    2.4525
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.5226: real time    2.5555

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2528570E-04  (-0.8211950E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6408732 magnetization 

  free energy =  -0.143490114089E+04  energy without entropy=  -0.143490090814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.59305-17111.95670-17160.50829  -291.09032  -342.34732  -197.59464
  Hartree  2442.43020  2596.11025  2598.93495  -180.79645  -323.51469  -158.07169
  E(xc)   -3992.77063 -3990.68891 -3990.40649     2.19388     2.21117     0.20454
  Local    2571.61939  2217.41403  2265.70082   457.95049   672.14834   355.39964
  n-local -2667.72328 -2667.72328 -2667.72328     0.00000     0.00000     0.00000
  augment  1409.25071  1409.25071  1409.25071     0.00000     0.00000     0.00000
  Kinetic 10504.01969 10502.63441 10487.22601     9.74851    -3.97971    -5.68236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.39846   -20.59097   -33.15703    -1.99390     4.51780    -5.74451
  in kB     -14.49021   -14.62697   -23.55337    -1.41638     3.20926    -4.08066
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.15 kB
  Total+kin.     3.623       3.905      -4.068      -1.883       3.206      -2.936


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90114089 eV

  energy  without entropy=    -1434.90090814  energy(sigma->0) =    -1434.90106330
 
 d Force = 0.1609542E+00[ 0.336E-01, 0.288E+00]  d Energy = 0.1603246E+00 0.630E-03
 d Force = 0.9170509E+01[ 0.720E+01, 0.111E+02]  d Ewald  = 0.9168627E+01 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0142

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.901141  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.502453 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5243: real time    0.7143
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4641.19       4581.14

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6066: real time   16.0356


--------------------------------------- Iteration   1082(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0850
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7493: real time    3.7498
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8775: real time    3.9264

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1703666E+00  (-0.6477201E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6362658 magnetization 

  free energy =  -0.143507148216E+04  energy without entropy=  -0.143507011636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1082(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0783
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6314: real time    3.6318
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0354
    --------------------------------------------
      LOOP:  cpu time    3.7756: real time    3.8362

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9710576E-02  (-0.1048906E-01)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6319916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1434  2.1434  2.0346  1.7780  1.4084  1.4084  1.1950  1.1950  1.1000  1.1000
  0.7972  0.7972  0.5951  0.5951  0.7603  0.7190  0.6894  0.6894  0.5769  0.5769
  0.5095  0.5095  0.5310  0.4459  0.4459  0.4264  0.4264  0.2754  0.2754  0.3262
  0.3262  0.4585  0.4585  0.3490  0.3490  0.3557  0.4021

  free energy =  -0.143508119273E+04  energy without entropy=  -0.143508011318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1082(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0617
    SETDIJ:  cpu time    0.0244: real time    0.0248
     EDDAV:  cpu time    3.4604: real time    3.4747
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5969: real time    3.6302

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3761703E-03  (-0.6185381E-03)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6329281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.1658  2.1658  2.0247  1.8019  1.4255  1.4255  1.2332  1.2332  1.1113  1.1113
  0.8357  0.8357  0.8282  0.5782  0.5782  0.7539  0.7165  0.7165  0.5327  0.5327
  0.5482  0.5482  0.5617  0.4596  0.4596  0.3990  0.3990  0.2646  0.4191  0.4191
  0.3114  0.3114  0.4440  0.4106  0.3468  0.3468  0.3795  0.3537

  free energy =  -0.143508156890E+04  energy without entropy=  -0.143508037128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1082(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0318: real time    0.0641
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3157: real time    2.3160
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3752: real time    2.4078

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3286374E-04  (-0.7200584E-04)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6329281 magnetization 

  free energy =  -0.143508160177E+04  energy without entropy=  -0.143508041791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.41918-17118.47429-17157.92454  -300.97504  -345.71887  -195.02753
  Hartree  2437.93428  2591.21911  2600.15098  -185.56294  -323.78320  -156.20806
  E(xc)   -3992.69668 -3990.51175 -3990.28156     2.32205     2.33212     0.08101
  Local    2580.42041  2228.45100  2261.48008   472.32298   674.63331   350.90891
  n-local -2667.55266 -2667.55266 -2667.55266     0.00000     0.00000     0.00000
  augment  1409.29279  1409.29279  1409.29279     0.00000     0.00000     0.00000
  Kinetic 10504.20740 10501.56253 10486.70509     9.29014    -3.74010    -5.06725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.44512   -21.64475   -33.76130    -2.60280     3.72326    -5.31292
  in kB     -14.52336   -15.37553   -23.98262    -1.84892     2.64485    -3.77408
  external pressure =      -17.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.75 kB
  Total+kin.     3.442       3.261      -4.441      -2.330       2.676      -2.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.08160177 eV

  energy  without entropy=    -1435.08041791  energy(sigma->0) =    -1435.08120715
 
 d Force = 0.1805543E+00[ 0.540E-01, 0.307E+00]  d Energy = 0.1804609E+00 0.935E-04
 d Force = 0.8761821E+01[ 0.680E+01, 0.107E+02]  d Ewald  = 0.8760006E+01 0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.081602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.682914 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5172: real time    0.5686
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4641.47       4582.97

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5505: real time   15.8559


--------------------------------------- Iteration   1083(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1299
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7409: real time    3.7413
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.9626

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1914646E+00  (-0.6216290E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6267871 magnetization 

  free energy =  -0.143527303355E+04  energy without entropy=  -0.143527382228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1083(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0689
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5919: real time    3.5924
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7366: real time    3.7572

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8852237E-02  (-0.9605361E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6260201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1938  2.1938  1.9255  1.9255  1.5984  1.2340  1.1303  1.1303  1.0650  1.0650
  0.7839  0.7839  0.6014  0.6014  0.7721  0.4927  0.4927  0.6641  0.5518  0.5518
  0.4714  0.4714  0.6215  0.5747  0.4101  0.4101  0.3072  0.3072  0.2928  0.2928
  0.4276  0.4276  0.3444  0.3444  0.3760

  free energy =  -0.143528188578E+04  energy without entropy=  -0.143528252410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1083(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0835
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4060: real time    3.4064
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5583: real time    3.5848

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4167069E-03  (-0.5631894E-03)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6253835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.2270  2.2270  1.9338  1.9338  1.5944  1.1517  1.1517  1.1814  1.0751  1.0751
  0.8627  0.6059  0.6059  0.7031  0.7031  0.5145  0.5145  0.6899  0.6899  0.6439
  0.6439  0.4590  0.4590  0.2979  0.2979  0.4784  0.4784  0.4068  0.4068  0.3013
  0.3013  0.4192  0.3520  0.3520  0.3836  0.3836

  free energy =  -0.143528230249E+04  energy without entropy=  -0.143528276140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1083(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0716
    SETDIJ:  cpu time    0.0245: real time    0.0273
     EDDAV:  cpu time    2.3530: real time    2.3533
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4140: real time    2.4542

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3209019E-04  (-0.7343731E-04)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6253835 magnetization 

  free energy =  -0.143528233458E+04  energy without entropy=  -0.143528293491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.55645-17126.15477-17154.42166  -310.21948  -349.70774  -192.23176
  Hartree  2434.30858  2585.55454  2601.82461  -189.91929  -324.40751  -154.22957
  E(xc)   -3992.60124 -3990.31827 -3990.15198     2.45843     2.44247    -0.04367
  Local    2587.57749  2241.35270  2255.96728   485.63607   678.06030   346.01885
  n-local -2667.36545 -2667.36545 -2667.36545     0.00000     0.00000     0.00000
  augment  1409.33441  1409.33441  1409.33441     0.00000     0.00000     0.00000
  Kinetic 10504.31525 10500.47990 10486.12770     8.75470    -3.53601    -4.32853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.61889   -22.74842   -34.31658    -3.28957     2.85151    -4.81467
  in kB     -14.64680   -16.15953   -24.37706    -2.33677     2.02560    -3.42014
  external pressure =      -18.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.33 kB
  Total+kin.     3.185       2.576      -4.786      -2.835       2.102      -2.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28233458 eV

  energy  without entropy=    -1435.28293491  energy(sigma->0) =    -1435.28253469
 
 d Force = 0.2009278E+00[ 0.748E-01, 0.327E+00]  d Energy = 0.2007328E+00 0.195E-03
 d Force = 0.8316434E+01[ 0.636E+01, 0.103E+02]  d Ewald  = 0.8314717E+01 0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1198


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.282335  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.883647 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5227: real time    0.6069
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4643.16       4585.50

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5077: real time   15.8747


--------------------------------------- Iteration   1084(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6509: real time    3.6514
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8088

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2127965E+00  (-0.4635734E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6215649 magnetization 

  free energy =  -0.143549509903E+04  energy without entropy=  -0.143549965818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1084(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0726
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6074: real time    3.6078
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7496: real time    3.7775

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7017234E-02  (-0.7731012E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6155109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2190  2.2190  1.9603  1.9603  1.6610  1.3013  1.3013  1.2529  1.0855  1.0855
  0.9097  0.9097  0.7829  0.7829  0.6068  0.6068  0.7319  0.6788  0.6086  0.5540
  0.5540  0.4715  0.4715  0.4241  0.4241  0.4166  0.4166  0.3383  0.3383  0.2794
  0.2948  0.2948  0.4216  0.4216  0.3519  0.3519  0.3846  0.3846

  free energy =  -0.143550211627E+04  energy without entropy=  -0.143550732979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1084(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0704
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.3396: real time    3.3400
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4824: real time    3.5077

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2975131E-03  (-0.4277056E-03)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6171289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2260  2.2260  1.9638  1.9638  1.6365  1.3412  1.3412  1.2480  1.1018  1.1018
  0.9248  0.9248  0.8303  0.8303  0.5951  0.5951  0.7306  0.6958  0.4304  0.4304
  0.6328  0.5682  0.5682  0.2772  0.2772  0.4717  0.4717  0.4379  0.4379  0.4113
  0.4113  0.2919  0.2919  0.3557  0.3557  0.3671  0.3671  0.4300  0.4053

  free energy =  -0.143550241378E+04  energy without entropy=  -0.143550734552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1084(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0728
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1466: real time    2.1469
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2197: real time    2.2470

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2400870E-04  (-0.4291687E-04)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6171289 magnetization 

  free energy =  -0.143550243779E+04  energy without entropy=  -0.143550746463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.03476-17134.89576-17150.02792  -318.75593  -354.33226  -189.20956
  Hartree  2431.08975  2579.50259  2603.45555  -194.33547  -325.34419  -152.35062
  E(xc)   -3992.49722 -3990.12015 -3990.02804     2.59996     2.53714    -0.16488
  Local    2593.53323  2255.52891  2249.60156   498.33471   682.43833   340.98583
  n-local -2667.15690 -2667.15690 -2667.15690     0.00000     0.00000     0.00000
  augment  1409.34376  1409.34376  1409.34376     0.00000     0.00000     0.00000
  Kinetic 10504.31221 10499.37188 10485.51927     8.15391    -3.34367    -3.51375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.04140   -24.05715   -34.92419    -4.00282     1.95535    -4.25298
  in kB     -14.94693   -17.08919   -24.80868    -2.84343     1.38900    -3.02114
  external pressure =      -18.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.22 kB
  Total+kin.     2.766       1.742      -5.180      -3.364       1.521      -1.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.50243779 eV

  energy  without entropy=    -1435.50746463  energy(sigma->0) =    -1435.50411340
 
 d Force = 0.2204284E+00[ 0.939E-01, 0.347E+00]  d Energy = 0.2201032E+00 0.325E-03
 d Force = 0.7827411E+01[ 0.588E+01, 0.978E+01]  d Ewald  = 0.7825784E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1339


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.502438  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.103750 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5281: real time    0.6417
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4643.02       4584.38

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.1646: real time   15.5194


--------------------------------------- Iteration   1085(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1194
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7292: real time    3.7297
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8570: real time    3.9421

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2302324E+00  (-0.4254442E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6097004 magnetization 

  free energy =  -0.143573264618E+04  energy without entropy=  -0.143574369816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1085(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0921
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6491: real time    3.6494
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7980: real time    3.8346

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6382591E-02  (-0.7104772E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6097484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2849  2.1157  1.8944  1.8944  1.6722  1.2645  1.2645  1.1393  1.1393  1.0042
  0.8169  0.8169  0.6574  0.6574  0.8130  0.8130  0.5799  0.5799  0.4247  0.4247
  0.2493  0.2493  0.5110  0.5110  0.5262  0.4429  0.4429  0.4241  0.4241  0.3001
  0.3463  0.3463  0.3451  0.3451  0.4144  0.4488

  free energy =  -0.143573902878E+04  energy without entropy=  -0.143574988087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1085(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0979
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.3369: real time    3.3373
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4642: real time    3.5300

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2418891E-03  (-0.4070443E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6098226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.3012  2.1600  1.8899  1.8899  1.7747  1.2675  1.2675  1.1532  1.1532  0.8869
  0.8869  0.8548  0.8548  0.8427  0.6474  0.6474  0.6558  0.6558  0.4186  0.4186
  0.5308  0.5308  0.2479  0.2479  0.4934  0.4934  0.4550  0.4550  0.4090  0.4090
  0.3019  0.3231  0.3473  0.3473  0.3835  0.3835  0.4164

  free energy =  -0.143573927066E+04  energy without entropy=  -0.143575027224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1085(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0791
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2242: real time    2.2245
       DOS:  cpu time    0.0019: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2872: real time    2.3334

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3735957E-05  (-0.4638040E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6098226 magnetization 

  free energy =  -0.143573927440E+04  energy without entropy=  -0.143575020920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5547: real time    0.5551
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.87940-17144.56706-17144.79818  -326.53027  -359.59699  -185.96389
  Hartree  2428.74930  2573.01502  2605.64496  -198.42171  -326.56276  -150.16661
  E(xc)   -3992.35165 -3989.89962 -3989.88457     2.74082     2.61767    -0.27668
  Local    2597.97887  2271.12403  2241.91935   509.96404   687.76778   335.39443
  n-local -2666.89862 -2666.89862 -2666.89862     0.00000     0.00000     0.00000
  augment  1409.41005  1409.41005  1409.41005     0.00000     0.00000     0.00000
  Kinetic 10504.17982 10498.23598 10484.86941     7.53755    -3.16709    -2.69454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.44312   -25.21170   -35.36909    -4.70956     1.05860    -3.70729
  in kB     -15.23230   -17.90934   -25.12472    -3.34547     0.75198    -2.63351
  external pressure =      -19.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.69 kB
  Total+kin.     2.376       1.015      -5.471      -3.893       0.945      -1.440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73927440 eV

  energy  without entropy=    -1435.75020920  energy(sigma->0) =    -1435.74291933
 
 d Force = 0.2375506E+00[ 0.110E+00, 0.365E+00]  d Energy = 0.2368366E+00 0.714E-03
 d Force = 0.7287890E+01[ 0.534E+01, 0.924E+01]  d Ewald  = 0.7286388E+01 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.739274  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.340587 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5256: real time    0.6571
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4641.19       4583.11

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3414: real time   15.7994


--------------------------------------- Iteration   1086(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0859
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7205: real time    3.7213
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8443: real time    3.8957

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2437374E+00  (-0.4275759E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.6069411 magnetization 

  free energy =  -0.143598300808E+04  energy without entropy=  -0.143599924894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1086(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.0657
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6639: real time    3.6643
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0087: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    3.7919: real time    3.8264

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6800175E-02  (-0.7476046E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.6013649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.3454  2.1457  1.9384  1.9384  1.7820  1.3171  1.3171  1.1154  1.1154  1.0074
  1.0074  0.8566  0.8566  0.8543  0.8543  0.8377  0.6997  0.6997  0.5664  0.5664
  0.4273  0.4273  0.2428  0.2428  0.5090  0.5090  0.4612  0.4612  0.4169  0.4169
  0.3165  0.3405  0.3405  0.3443  0.3762  0.3762  0.3817  0.4266  0.4266

  free energy =  -0.143598980825E+04  energy without entropy=  -0.143600629234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1086(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0784
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4414: real time    3.4417
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5707: real time    3.6141

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2843336E-03  (-0.3943430E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.6010631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.2927  2.0829  1.8668  1.8668  1.6515  1.2654  1.2654  1.0238  1.0238  1.0130
  1.0130  0.8039  0.8039  0.5855  0.5855  0.6928  0.6928  0.6525  0.5716  0.4516
  0.4516  0.4608  0.4608  0.4032  0.4032  0.4558  0.4558  0.2783  0.3332  0.3332
  0.3842  0.3842  0.3590  0.3590  0.3358

  free energy =  -0.143599009259E+04  energy without entropy=  -0.143600652430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1086(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0750
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.1611: real time    2.1618
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2404: real time    2.2650

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2210062E-04  (-0.4067917E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.6010631 magnetization 

  free energy =  -0.143599011469E+04  energy without entropy=  -0.143600667135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.10822-17155.01600-17138.80950  -333.49800  -365.49312  -182.50032
  Hartree  2427.31574  2565.74299  2608.15722  -202.31424  -328.36531  -147.81807
  E(xc)   -3992.18218 -3989.67389 -3989.73667     2.87860     2.67757    -0.37258
  Local    2600.80683  2288.22167  2233.11246   520.63392   694.35973   329.45300
  n-local -2666.53856 -2666.53856 -2666.53856     0.00000     0.00000     0.00000
  augment  1409.48431  1409.48431  1409.48431     0.00000     0.00000     0.00000
  Kinetic 10503.88675 10497.05336 10484.18213     6.91099    -2.97206    -1.94224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.96680   -26.35758   -35.78009    -5.38873     0.20681    -3.18020
  in kB     -15.60430   -18.72332   -25.41668    -3.82793     0.14691    -2.25908
  external pressure =      -19.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -1.18 kB
  Total+kin.     1.915       0.293      -5.755      -4.410       0.406      -1.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.99011469 eV

  energy  without entropy=    -1436.00667135  energy(sigma->0) =    -1435.99563357
 
 d Force = 0.2512606E+00[ 0.123E+00, 0.379E+00]  d Energy = 0.2508403E+00 0.420E-03
 d Force = 0.6690448E+01[ 0.474E+01, 0.864E+01]  d Ewald  = 0.6689081E+01 0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.990115  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.591427 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.6381
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4641.05       4579.88

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3920: real time   15.7598


--------------------------------------- Iteration   1087(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0850
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7422: real time    3.7425
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8659: real time    3.9161

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2524828E+00  (-0.5362757E-02)
 number of electron     896.0000129 magnetization 
 augmentation part      199.5952069 magnetization 

  free energy =  -0.143624257542E+04  energy without entropy=  -0.143626234068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1087(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0941
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6478: real time    3.6482
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8368

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8432326E-02  (-0.9193321E-02)
 number of electron     896.0000129 magnetization 
 augmentation part      199.5933074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.2125  2.2125  2.0760  1.6113  1.6113  1.3964  1.3964  1.3016  1.0756  1.0756
  0.8935  0.8935  0.7467  0.7467  0.6130  0.6130  0.6933  0.6647  0.6647  0.4405
  0.4405  0.5290  0.5290  0.5632  0.4235  0.4235  0.2810  0.3128  0.3128  0.4315
  0.4315  0.4138  0.4138  0.4119  0.3344  0.3344  0.3420

  free energy =  -0.143625100774E+04  energy without entropy=  -0.143627081080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1087(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3803: real time    3.3806
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0597
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5149: real time    3.5439

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3711957E-03  (-0.5038195E-03)
 number of electron     896.0000129 magnetization 
 augmentation part      199.5928677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.2268  2.2268  2.0877  1.8061  1.4135  1.4135  1.3932  1.1775  1.1775  1.1477
  0.9203  0.9203  0.8374  0.7766  0.7766  0.7201  0.7201  0.5404  0.5404  0.5018
  0.5018  0.5681  0.5157  0.5157  0.4910  0.4910  0.2780  0.3262  0.3262  0.3617
  0.3617  0.3358  0.3358  0.4046  0.4046  0.4049  0.4049  0.3489

  free energy =  -0.143625137894E+04  energy without entropy=  -0.143627132829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1087(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0689
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2782: real time    2.2785
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3392: real time    2.3736

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1747537E-04  (-0.6011737E-04)
 number of electron     896.0000129 magnetization 
 augmentation part      199.5928677 magnetization 

  free energy =  -0.143625139641E+04  energy without entropy=  -0.143627126834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.73036-17166.07373-17132.15960  -339.62428  -371.99846  -178.82876
  Hartree  2426.14253  2558.52309  2610.79330  -206.05595  -330.49558  -145.51802
  E(xc)   -3991.99574 -3989.44537 -3989.58833     3.01006     2.71496    -0.45603
  Local    2602.72692  2305.79702  2223.50832   530.32546   701.96251   323.33706
  n-local -2666.09676 -2666.09676 -2666.09676     0.00000     0.00000     0.00000
  augment  1409.56181  1409.56181  1409.56181     0.00000     0.00000     0.00000
  Kinetic 10503.46317 10495.74311 10483.51558     6.27303    -2.75668    -1.27332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.55990   -27.62229   -36.09716    -6.07168    -0.57325    -2.73906
  in kB     -16.02561   -19.62172   -25.64192    -4.31307    -0.40721    -1.94571
  external pressure =      -20.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -1.69 kB
  Total+kin.     1.421      -0.515      -5.991      -4.938      -0.081      -0.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.25139641 eV

  energy  without entropy=    -1436.27126834  energy(sigma->0) =    -1436.25802039
 
 d Force = 0.2613609E+00[ 0.133E+00, 0.390E+00]  d Energy = 0.2612817E+00 0.792E-04
 d Force = 0.6031275E+01[ 0.408E+01, 0.799E+01]  d Ewald  = 0.6030045E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.251396  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.852709 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.6874
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4638.80       4581.84

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4633: real time   15.8940


--------------------------------------- Iteration   1088(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7215: real time    3.7219
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8479: real time    3.8780

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2595819E+00  (-0.4860222E-02)
 number of electron     896.0000274 magnetization 
 augmentation part      199.5872973 magnetization 

  free energy =  -0.143651096089E+04  energy without entropy=  -0.143653027658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1088(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0965
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6466: real time    3.6474
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7928: real time    3.8371

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8246169E-02  (-0.8924367E-02)
 number of electron     896.0000274 magnetization 
 augmentation part      199.5806869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.3144  2.3144  1.8600  1.8600  1.5016  1.3658  1.3658  1.1873  1.1873  1.1316
  0.9044  0.9044  0.7782  0.7782  0.5731  0.5731  0.4206  0.4206  0.6014  0.5538
  0.5538  0.5727  0.4418  0.4418  0.2774  0.3255  0.3255  0.3607  0.3607  0.3528
  0.3528  0.4009  0.4009  0.4363  0.4521

  free energy =  -0.143651920705E+04  energy without entropy=  -0.143653864238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1088(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0986: real time    0.1379
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.5183: real time    3.5197
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7101: real time    3.7520

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3447839E-03  (-0.5322566E-03)
 number of electron     896.0000274 magnetization 
 augmentation part      199.5838837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8178
  2.3664  2.2602  1.9366  1.9366  1.5115  1.3771  1.3771  1.1523  1.1523  1.1315
  0.9434  0.9434  0.7444  0.7444  0.7448  0.6083  0.6083  0.5062  0.5062  0.3890
  0.3890  0.5799  0.5680  0.4601  0.4601  0.2750  0.3373  0.3373  0.3711  0.3711
  0.3401  0.3401  0.4377  0.4377  0.3985  0.3985

  free energy =  -0.143651955184E+04  energy without entropy=  -0.143653911526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1088(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.1544
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2660: real time    2.2663
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3480: real time    2.4484

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1317969E-04  (-0.6434692E-04)
 number of electron     896.0000274 magnetization 
 augmentation part      199.5838837 magnetization 

  free energy =  -0.143651956502E+04  energy without entropy=  -0.143653923936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5528: real time    0.5531
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0038
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.75002-17177.55823-17124.96038  -344.88279  -379.07798  -174.96516
  Hartree  2425.84761  2550.69596  2614.01944  -209.47767  -333.22218  -143.05107
  E(xc)   -3991.80179 -3989.22707 -3989.44694     3.12867     2.72343    -0.52476
  Local    2603.09884  2324.34390  2212.67429   538.84174   710.81487   316.84567
  n-local -2665.58104 -2665.58104 -2665.58104     0.00000     0.00000     0.00000
  augment  1409.61780  1409.61780  1409.61780     0.00000     0.00000     0.00000
  Kinetic 10502.92443 10494.33366 10482.89452     5.64320    -2.48799    -0.72564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.27565   -29.00649   -36.41381    -6.74685    -1.24985    -2.42096
  in kB     -16.53405   -20.60500   -25.86685    -4.79268    -0.88784    -1.71975
  external pressure =      -21.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.27 kB
  Total+kin.     0.856      -1.405      -6.247      -5.473      -0.497      -0.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.51956502 eV

  energy  without entropy=    -1436.53923936  energy(sigma->0) =    -1436.52612313
 
 d Force = 0.2683108E+00[ 0.139E+00, 0.397E+00]  d Energy = 0.2681686E+00 0.142E-03
 d Force = 0.5305813E+01[ 0.334E+01, 0.727E+01]  d Ewald  = 0.5304731E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1385


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.519565  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.120878 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5511: real time    2.6465
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4641.61       4582.41

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6658: real time   18.1000


--------------------------------------- Iteration   1089(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0701
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7188: real time    3.7191
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8432: real time    3.8783

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2626726E+00  (-0.4978057E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.5757964 magnetization 

  free energy =  -0.143678222445E+04  energy without entropy=  -0.143679723209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1089(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0744
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6207: real time    3.6211
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7690: real time    3.7921

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8430649E-02  (-0.9103183E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.5709347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8189
  2.3461  2.3461  1.8987  1.8987  1.6023  1.3806  1.3806  1.1920  1.1920  1.1510
  1.1510  1.0506  0.8901  0.7752  0.7752  0.6276  0.6276  0.5280  0.5280  0.4214
  0.4214  0.5926  0.5926  0.4427  0.4427  0.2973  0.2973  0.3031  0.3750  0.3750
  0.3230  0.4540  0.4540  0.4028  0.4028  0.3729  0.4034  0.4034

  free energy =  -0.143679065510E+04  energy without entropy=  -0.143680594664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1089(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0682
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4109: real time    3.4113
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5577: real time    3.5747

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3357899E-03  (-0.5192943E-03)
 number of electron     896.0000486 magnetization 
 augmentation part      199.5726624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.3570  2.3570  2.0111  1.9089  1.6220  1.3719  1.3719  1.2140  1.2140  1.1508
  1.1508  1.0266  0.7746  0.7746  0.8690  0.6410  0.6410  0.4731  0.4731  0.5319
  0.5319  0.6134  0.6134  0.3745  0.3745  0.4264  0.4264  0.2981  0.2981  0.2941
  0.3614  0.3614  0.3237  0.4480  0.4480  0.4057  0.4057  0.3836  0.3836

  free energy =  -0.143679099089E+04  energy without entropy=  -0.143680626912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1089(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0642: real time    0.0820
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1848: real time    2.1850
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2753: real time    2.2936

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2147169E-04  (-0.5498141E-04)
 number of electron     896.0000486 magnetization 
 augmentation part      199.5726624 magnetization 

  free energy =  -0.143679101236E+04  energy without entropy=  -0.143680619209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5632: real time    0.5636
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.16649-17189.28102-17117.32980  -349.25541  -386.68589  -170.93203
  Hartree  2425.99756  2543.06002  2617.35182  -212.80251  -336.37024  -140.57631
  E(xc)   -3991.59802 -3989.01397 -3989.30352     3.23660     2.70155    -0.57686
  Local    2602.45579  2342.95523  2201.29935   546.43261   720.68662   310.16872
  n-local -2665.07180 -2665.07180 -2665.07180     0.00000     0.00000     0.00000
  augment  1409.68359  1409.68359  1409.68359     0.00000     0.00000     0.00000
  Kinetic 10502.32943 10492.85773 10482.36056     5.00784    -2.17896    -0.30759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.00140   -30.44169   -36.64128    -7.38088    -1.84692    -2.22407
  in kB     -17.04959   -21.62450   -26.02843    -5.24307    -1.31197    -1.57989
  external pressure =      -21.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.83 kB
  Total+kin.     0.302      -2.329      -6.462      -5.993      -0.861      -0.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.79101236 eV

  energy  without entropy=    -1436.80619209  energy(sigma->0) =    -1436.79607227
 
 d Force = 0.2718613E+00[ 0.142E+00, 0.402E+00]  d Energy = 0.2714473E+00 0.414E-03
 d Force = 0.4509235E+01[ 0.253E+01, 0.648E+01]  d Ewald  = 0.4508294E+01 0.941E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.791012  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.392325 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5409: real time    3.1742
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4643.86       4586.06

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4189: real time   18.3106


--------------------------------------- Iteration   1090(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1246
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6974: real time    3.6978
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8235: real time    3.9125

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2621377E+00  (-0.5193620E-02)
 number of electron     896.0000727 magnetization 
 augmentation part      199.5682963 magnetization 

  free energy =  -0.143705312857E+04  energy without entropy=  -0.143706046369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1090(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6356: real time    3.6359
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.7974

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9046489E-02  (-0.9714112E-02)
 number of electron     896.0000727 magnetization 
 augmentation part      199.5638608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.3674  2.3674  1.9391  1.9391  1.4518  1.3114  1.3114  1.2089  1.2089  0.9688
  0.7355  0.7355  0.8337  0.7715  0.7715  0.6830  0.6830  0.6187  0.5067  0.5067
  0.3992  0.3992  0.3727  0.3727  0.4711  0.4174  0.4174  0.2852  0.3081  0.3318
  0.3318  0.4074  0.4074  0.3834  0.3834  0.3828

  free energy =  -0.143706217506E+04  energy without entropy=  -0.143706965988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1090(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0728: real time    0.1069
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.3648: real time    3.3660
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5305: real time    3.5666

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3709400E-03  (-0.5165387E-03)
 number of electron     896.0000727 magnetization 
 augmentation part      199.5637790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.3880  2.3880  1.9560  1.9560  1.5400  1.3659  1.3659  1.2466  1.2466  1.0376
  0.7442  0.7442  0.8044  0.8044  0.6775  0.6775  0.6298  0.6298  0.4581  0.4581
  0.6247  0.3571  0.3571  0.2742  0.4015  0.4015  0.4507  0.4507  0.4710  0.3436
  0.3436  0.4209  0.3932  0.3932  0.3333  0.3617  0.3617

  free energy =  -0.143706254600E+04  energy without entropy=  -0.143707006200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1090(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0318
     EDDAV:  cpu time    2.2358: real time    2.2361
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3104: real time    2.3349

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3570251E-04  (-0.5410416E-04)
 number of electron     896.0000727 magnetization 
 augmentation part      199.5637790 magnetization 

  free energy =  -0.143706258170E+04  energy without entropy=  -0.143707001393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.97743-17201.05113-17109.38994  -352.72992  -394.76673  -166.76029
  Hartree  2426.96420  2535.18128  2621.04588  -215.80744  -340.00636  -138.08935
  E(xc)   -3991.38509 -3988.80391 -3989.15900     3.33022     2.64794    -0.61112
  Local    2600.44308  2361.92461  2189.23667   552.87523   731.62823   303.37486
  n-local -2664.55480 -2664.55480 -2664.55480     0.00000     0.00000     0.00000
  augment  1409.76360  1409.76360  1409.76360     0.00000     0.00000     0.00000
  Kinetic 10501.67276 10491.32795 10481.93263     4.37089    -1.84057    -0.02213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.70517   -31.84389   -36.75645    -7.96102    -2.33749    -2.10803
  in kB     -17.54952   -22.62057   -26.11025    -5.65518    -1.66046    -1.49746
  external pressure =      -22.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.36 kB
  Total+kin.    -0.220      -3.224      -6.622      -6.490      -1.157      -0.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06258170 eV

  energy  without entropy=    -1437.07001393  energy(sigma->0) =    -1437.06505911
 
 d Force = 0.2721123E+00[ 0.142E+00, 0.402E+00]  d Energy = 0.2715693E+00 0.543E-03
 d Force = 0.3641670E+01[ 0.165E+01, 0.563E+01]  d Ewald  = 0.3640854E+01 0.816E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.062582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.663894 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5489: real time    2.6212
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4642.17       4585.92

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3948: real time   17.7280


--------------------------------------- Iteration   1091(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1684
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7089: real time    3.7093
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8355: real time    3.9678

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2585951E+00  (-0.5978597E-02)
 number of electron     896.0000885 magnetization 
 augmentation part      199.5601785 magnetization 

  free energy =  -0.143732114110E+04  energy without entropy=  -0.143731901990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1091(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0712
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6632: real time    3.6635
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8294

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1002111E-01  (-0.1069358E-01)
 number of electron     896.0000885 magnetization 
 augmentation part      199.5554941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.3107  2.3107  2.0520  2.0520  1.6024  1.6024  1.3560  1.2065  1.2065  0.8077
  0.8077  0.8257  0.8257  0.8831  0.8831  0.7371  0.7371  0.6015  0.6015  0.5603
  0.5603  0.3792  0.3792  0.2724  0.3779  0.3779  0.4827  0.4827  0.3277  0.3277
  0.3609  0.3609  0.3448  0.4416  0.4416  0.4155  0.4155  0.3884  0.4338

  free energy =  -0.143733116221E+04  energy without entropy=  -0.143732915650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1091(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0660
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4189: real time    3.4192
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0643
    MIXING:  cpu time    0.0080: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5518: real time    3.5880

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4094189E-03  (-0.5468752E-03)
 number of electron     896.0000885 magnetization 
 augmentation part      199.5566457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3447  2.1339  1.9187  1.9187  1.5844  1.2440  1.2440  1.2124  0.8033  0.8033
  0.9429  0.9429  0.8455  0.6500  0.6500  0.6636  0.6636  0.6454  0.6454  0.3940
  0.3940  0.4774  0.4774  0.4034  0.4034  0.3127  0.3127  0.2949  0.3733  0.3733
  0.3473  0.4443  0.4443  0.4112  0.4112

  free energy =  -0.143733157163E+04  energy without entropy=  -0.143732960632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1091(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0782
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3071: real time    2.3078
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3777: real time    2.4127

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3717288E-04  (-0.5867233E-04)
 number of electron     896.0000885 magnetization 
 augmentation part      199.5566457 magnetization 

  free energy =  -0.143733160880E+04  energy without entropy=  -0.143732966909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0374
    FORNL :  cpu time    0.5596: real time    0.5600
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0656: real time    0.0659
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.18156-17212.67975-17101.25888  -355.29915  -403.25482  -162.48899
  Hartree  2428.58746  2527.33244  2624.88215  -218.62141  -344.18239  -135.69633
  E(xc)   -3991.16557 -3988.60387 -3989.01218     3.40955     2.56310    -0.62998
  Local    2597.23503  2380.74764  2176.83838   558.30252   743.61600   296.56717
  n-local -2664.08459 -2664.08459 -2664.08459     0.00000     0.00000     0.00000
  augment  1409.86547  1409.86547  1409.86547     0.00000     0.00000     0.00000
  Kinetic 10500.98247 10489.82212 10481.64627     3.71948    -1.48681     0.16733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.39276   -33.23202   -36.75486    -8.48901    -2.74493    -2.08080
  in kB     -18.03796   -23.60664   -26.10912    -6.03024    -1.94988    -1.47811
  external pressure =      -22.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.85 kB
  Total+kin.    -0.715      -4.104      -6.722      -6.969      -1.404      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.33160880 eV

  energy  without entropy=    -1437.32966909  energy(sigma->0) =    -1437.33096223
 
 d Force = 0.2693839E+00[ 0.139E+00, 0.399E+00]  d Energy = 0.2690271E+00 0.357E-03
 d Force = 0.2702465E+01[ 0.699E+00, 0.471E+01]  d Ewald  = 0.2701746E+01 0.719E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1248


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.331609  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.932921 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5407: real time    2.6395
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4642.88       4584.66

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5390: real time   17.9838


--------------------------------------- Iteration   1092(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0735
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7204: real time    3.7213
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0618
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8446: real time    3.8874

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2537240E+00  (-0.5815257E-02)
 number of electron     896.0000854 magnetization 
 augmentation part      199.5544327 magnetization 

  free energy =  -0.143758529565E+04  energy without entropy=  -0.143757409281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1092(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0785
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6640: real time    3.6643
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7918: real time    3.8372

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9754534E-02  (-0.1043081E-01)
 number of electron     896.0000854 magnetization 
 augmentation part      199.5482582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2872  2.2872  1.8375  1.8375  1.4494  1.4098  1.4098  1.1590  0.9691  0.9691
  0.7476  0.7476  0.8374  0.8222  0.8222  0.7941  0.7941  0.5798  0.5798  0.5411
  0.5411  0.4098  0.4098  0.4908  0.4908  0.4156  0.4156  0.3191  0.3191  0.3005
  0.3684  0.3684  0.4395  0.4333  0.3899  0.3378  0.3498

  free energy =  -0.143759505018E+04  energy without entropy=  -0.143758419164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1092(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3885: real time    3.3888
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5190: real time    3.5442

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4293741E-03  (-0.5270135E-03)
 number of electron     896.0000854 magnetization 
 augmentation part      199.5485384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.3058  2.3058  1.8431  1.8431  1.4389  1.4389  1.4397  1.1545  0.7689  0.7689
  0.9541  0.9541  0.9047  0.9047  0.8382  0.7826  0.7826  0.5694  0.5694  0.5116
  0.5116  0.5272  0.5272  0.4058  0.4058  0.4126  0.4126  0.3145  0.3145  0.3651
  0.3651  0.3118  0.3331  0.3372  0.3928  0.4564  0.4399  0.4399

  free energy =  -0.143759547956E+04  energy without entropy=  -0.143758457188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1092(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.6926
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    2.2661: real time    2.2663
       DOS:  cpu time    0.0019: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3279: real time    2.9914

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3625565E-04  (-0.5516121E-04)
 number of electron     896.0000854 magnetization 
 augmentation part      199.5485384 magnetization 

  free energy =  -0.143759551581E+04  energy without entropy=  -0.143758466453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0704: real time    0.0704
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.78093-17223.98631-17093.04643  -356.95950  -412.07601  -158.16655
  Hartree  2430.49634  2519.86762  2629.23009  -221.22272  -348.67293  -133.27704
  E(xc)   -3990.95692 -3988.42715 -3988.87450     3.47556     2.44782    -0.63776
  Local    2593.22422  2398.89283  2163.80832   562.72388   756.35557   289.62428
  n-local -2663.68700 -2663.68700 -2663.68700     0.00000     0.00000     0.00000
  augment  1409.94137  1409.94137  1409.94137     0.00000     0.00000     0.00000
  Kinetic 10500.25660 10488.38284 10481.48267     3.02189    -1.13106     0.30877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.13780   -34.64728   -36.77695    -8.96088    -3.07660    -2.14831
  in kB     -18.56720   -24.61198   -26.12481    -6.36544    -2.18549    -1.52607
  external pressure =      -23.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -4.36 kB
  Total+kin.    -1.235      -4.995      -6.865      -7.429      -1.610      -0.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.59551581 eV

  energy  without entropy=    -1437.58466453  energy(sigma->0) =    -1437.59189872
 
 d Force = 0.2643314E+00[ 0.135E+00, 0.394E+00]  d Energy = 0.2639070E+00 0.424E-03
 d Force = 0.1694231E+01[-0.324E+00, 0.371E+01]  d Ewald  = 0.1693598E+01 0.633E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.595516  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.196828 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5359: real time    2.0627
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4644.14       4581.70

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4452: real time   17.8769


--------------------------------------- Iteration   1093(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6769: real time    3.6773
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8026: real time    3.8357

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2475611E+00  (-0.5146464E-02)
 number of electron     896.0000723 magnetization 
 augmentation part      199.5456899 magnetization 

  free energy =  -0.143784304070E+04  energy without entropy=  -0.143782563800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1093(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0725
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6289: real time    3.6294
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7743: real time    3.7970

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8623767E-02  (-0.9302375E-02)
 number of electron     896.0000723 magnetization 
 augmentation part      199.5424698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2722  2.2722  1.7440  1.7440  1.4199  1.4199  1.1600  1.0855  1.0855  0.8078
  0.8078  0.8477  0.7155  0.7155  0.7415  0.7415  0.5406  0.5406  0.5612  0.5612
  0.5654  0.4018  0.4018  0.3016  0.3016  0.4257  0.4257  0.5218  0.4930  0.2961
  0.3440  0.3440  0.4149  0.3801  0.3801

  free energy =  -0.143785166447E+04  energy without entropy=  -0.143783446279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1093(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0663
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3586: real time    3.3593
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5029: real time    3.5212

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4070579E-03  (-0.5077913E-03)
 number of electron     896.0000723 magnetization 
 augmentation part      199.5421742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2673  2.2673  1.7608  1.7608  1.4078  1.4078  1.1281  1.1281  1.1592  0.8462
  0.8462  0.8423  0.7153  0.7153  0.7507  0.7507  0.5889  0.5889  0.5221  0.5221
  0.5708  0.5708  0.4006  0.4006  0.5044  0.4044  0.4044  0.2992  0.2992  0.3347
  0.3347  0.3379  0.4322  0.3844  0.3844  0.4090

  free energy =  -0.143785207153E+04  energy without entropy=  -0.143783478363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1093(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0589: real time    0.0757
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1766: real time    2.1769
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2631: real time    2.2804

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3032952E-04  (-0.5916213E-04)
 number of electron     896.0000723 magnetization 
 augmentation part      199.5421742 magnetization 

  free energy =  -0.143785210186E+04  energy without entropy=  -0.143783478158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.78330-17234.79791-17084.85223  -357.71255  -421.14969  -153.84791
  Hartree  2432.94531  2512.68064  2633.30987  -223.61453  -353.60338  -130.96431
  E(xc)   -3990.75170 -3988.27578 -3988.74276     3.52527     2.30299    -0.63124
  Local    2588.15131  2416.26370  2151.05878   566.13493   769.89514   282.77944
  n-local -2663.41841 -2663.41841 -2663.41841     0.00000     0.00000     0.00000
  augment  1410.00655  1410.00655  1410.00655     0.00000     0.00000     0.00000
  Kinetic 10499.48189 10487.10378 10481.47847     2.31109    -0.78957     0.41619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.99983   -36.06891   -36.79121    -9.35579    -3.34451    -2.24782
  in kB     -19.17955   -25.62184   -26.13494    -6.64596    -2.37580    -1.59676
  external pressure =      -23.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.91 kB
  Total+kin.    -1.826      -5.881      -7.025      -7.854      -1.783      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.85210186 eV

  energy  without entropy=    -1437.83478158  energy(sigma->0) =    -1437.84632843
 
 d Force = 0.2572351E+00[ 0.128E+00, 0.387E+00]  d Energy = 0.2565860E+00 0.649E-03
 d Force = 0.6201477E+00[-0.141E+01, 0.265E+01]  d Ewald  = 0.6195863E+00 0.561E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.852102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.453414 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5330: real time    1.8530
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4640.06       4580.58

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3099: real time   16.7965


--------------------------------------- Iteration   1094(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1001
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7241: real time    3.7245
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8537: real time    3.9168

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2384942E+00  (-0.4792910E-02)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5416372 magnetization 

  free energy =  -0.143809056570E+04  energy without entropy=  -0.143806980558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1094(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0777
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5748: real time    3.5752
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7100: real time    3.7528

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8129889E-02  (-0.8767190E-02)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5356377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.2960  2.2960  1.8006  1.8006  1.3580  1.3580  1.1892  1.1892  1.1676  0.8795
  0.8795  0.7843  0.7843  0.8234  0.7716  0.7716  0.6068  0.6068  0.5428  0.5428
  0.6056  0.5101  0.5101  0.3897  0.3897  0.2851  0.3104  0.3276  0.3276  0.4692
  0.4692  0.4228  0.4228  0.3830  0.3830  0.3648  0.3984  0.4016

  free energy =  -0.143809869559E+04  energy without entropy=  -0.143807817995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1094(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0733: real time    0.0950
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4032: real time    3.4035
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5745: real time    3.5939

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3684177E-03  (-0.4855458E-03)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5377721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.2969  2.2969  1.8032  1.8032  1.3606  1.3606  1.2347  1.2347  1.1811  0.8363
  0.8363  0.8704  0.8704  0.8104  0.8104  0.8502  0.6133  0.6133  0.5364  0.5364
  0.5143  0.5143  0.4044  0.4044  0.5573  0.3954  0.3954  0.2956  0.2956  0.3263
  0.3263  0.4785  0.4785  0.4265  0.4265  0.4088  0.3749  0.3749  0.3667

  free energy =  -0.143809906401E+04  energy without entropy=  -0.143807853719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1094(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0880
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1507: real time    2.1523
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2319: real time    2.2680

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3701107E-04  (-0.5132203E-04)
 number of electron     896.0000525 magnetization 
 augmentation part      199.5377721 magnetization 

  free energy =  -0.143809910102E+04  energy without entropy=  -0.143807856472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0372
    FORNL :  cpu time    0.5626: real time    0.5660
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0415: real time    0.0431
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.20199-17244.95714-17076.76340  -357.56371  -430.38899  -149.59660
  Hartree  2436.05769  2505.95511  2637.90655  -225.74148  -358.73684  -128.77094
  E(xc)   -3990.55093 -3988.14660 -3988.61337     3.55694     2.13236    -0.61346
  Local    2582.01213  2432.64410  2137.97830   568.48878   783.89672   276.09917
  n-local -2663.31299 -2663.31299 -2663.31299     0.00000     0.00000     0.00000
  augment  1410.08042  1410.08042  1410.08042     0.00000     0.00000     0.00000
  Kinetic 10498.66733 10486.03007 10481.62884     1.58721    -0.48350     0.53076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.87982   -37.33850   -36.72713    -9.67225    -3.58025    -2.35107
  in kB     -19.80466   -26.52371   -26.08942    -6.87076    -2.54326    -1.67010
  external pressure =      -24.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.41 kB
  Total+kin.    -2.419      -6.648      -7.152      -8.246      -1.949      -0.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.09910102 eV

  energy  without entropy=    -1438.07856472  energy(sigma->0) =    -1438.09225559
 
 d Force = 0.2473052E+00[ 0.118E+00, 0.377E+00]  d Energy = 0.2469992E+00 0.306E-03
 d Force =-0.5108996E+00[-0.256E+01, 0.154E+01]  d Ewald  =-0.5114204E+00 0.521E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1677


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.099101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.700414 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5295: real time    1.5827
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4641.47       4581.84

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3113: real time   16.6719


--------------------------------------- Iteration   1095(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0908
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6845: real time    3.6849
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8679

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2257986E+00  (-0.5253107E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5397125 magnetization 

  free energy =  -0.143832486259E+04  energy without entropy=  -0.143830374732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1095(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0612
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5880: real time    3.5884
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7323: real time    3.7467

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8222982E-02  (-0.8866912E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5311546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.3174  2.2077  1.7415  1.7415  1.3989  1.3989  1.1670  1.1670  0.9012  0.9012
  0.9502  0.7756  0.7756  0.6652  0.6652  0.5144  0.5144  0.6322  0.2381  0.4885
  0.4885  0.4138  0.4138  0.4248  0.4248  0.4942  0.4942  0.4820  0.4487  0.4487
  0.3648  0.3648  0.3197  0.3197  0.3718  0.3544

  free energy =  -0.143833308557E+04  energy without entropy=  -0.143831196777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1095(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0666
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4524: real time    3.4529
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0073: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5836: real time    3.6189

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3516762E-03  (-0.4956698E-03)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5339731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.2903  2.2236  1.7327  1.7327  1.3995  1.3995  1.1669  1.1669  0.9122  0.9122
  0.9606  0.7529  0.7529  0.6863  0.6863  0.6152  0.6152  0.5383  0.5383  0.6739
  0.2355  0.4041  0.4041  0.5075  0.5075  0.5104  0.4383  0.4383  0.3884  0.3884
  0.3689  0.3689  0.4403  0.3207  0.3207  0.3698  0.3537

  free energy =  -0.143833343725E+04  energy without entropy=  -0.143831243248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1095(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1849: real time    2.1852
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2661: real time    2.2831

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3200743E-04  (-0.5436216E-04)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5339731 magnetization 

  free energy =  -0.143833346926E+04  energy without entropy=  -0.143831246091E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.05519-17254.32306-17068.85356  -356.52104  -439.70085  -145.48041
  Hartree  2439.48537  2499.69919  2642.40281  -227.52993  -364.15160  -126.86572
  E(xc)   -3990.36644 -3988.05221 -3988.49703     3.56805     1.94172    -0.58385
  Local    2575.10081  2447.80438  2125.19606   569.69865   798.37285   269.85772
  n-local -2663.34279 -2663.34279 -2663.34279     0.00000     0.00000     0.00000
  augment  1410.14358  1410.14358  1410.14358     0.00000     0.00000     0.00000
  Kinetic 10497.81213 10485.18402 10481.91885     0.87489    -0.21990     0.66691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.85401   -38.51838   -36.66355    -9.90938    -3.75779    -2.40535
  in kB     -20.49668   -27.36184   -26.04426    -7.03921    -2.66937    -1.70866
  external pressure =      -24.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.90 kB
  Total+kin.    -3.072      -7.340      -7.301      -8.601      -2.086      -0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.33346926 eV

  energy  without entropy=    -1438.31246091  energy(sigma->0) =    -1438.32646647
 
 d Force = 0.2342496E+00[ 0.104E+00, 0.364E+00]  d Energy = 0.2343682E+00-0.119E-03
 d Force =-0.1690591E+01[-0.375E+01, 0.372E+00]  d Ewald  =-0.1691113E+01 0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1227


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.333469  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.934782 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5311: real time    1.5352
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4640.62       4584.38

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3437: real time   16.5719


--------------------------------------- Iteration   1096(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0720
    SETDIJ:  cpu time    0.0240: real time    0.0274
     EDDAV:  cpu time    3.6876: real time    3.6900
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0599
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8132: real time    3.8555

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2087595E+00  (-0.6256726E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5353872 magnetization 

  free energy =  -0.143854219675E+04  energy without entropy=  -0.143852181693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1096(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0680
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6187: real time    3.6191
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7592: real time    3.7845

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8988577E-02  (-0.9622264E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5316508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.3036  2.2274  1.7213  1.7213  1.3258  1.3258  1.3108  1.1985  1.1985  0.9817
  0.9817  0.8884  0.7926  0.7926  0.6801  0.6801  0.5218  0.5218  0.6749  0.6749
  0.4728  0.4728  0.2291  0.5315  0.5315  0.3993  0.3993  0.4957  0.4610  0.4610
  0.2884  0.4070  0.4070  0.3540  0.3540  0.3566  0.3566  0.3697  0.3311

  free energy =  -0.143855118533E+04  energy without entropy=  -0.143853120433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1096(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0696
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3393: real time    3.3398
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4825: real time    3.5058

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3760215E-03  (-0.5014669E-03)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5320749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1662  2.1662  1.6556  1.6556  1.3011  1.3011  1.1237  1.1237  1.0245  1.0245
  0.9275  0.7066  0.7066  0.7624  0.7624  0.5732  0.5732  0.5133  0.5133  0.4573
  0.4573  0.4876  0.4876  0.3827  0.3827  0.2528  0.3205  0.3205  0.2869  0.4369
  0.4369  0.3934  0.3934  0.3363  0.3464

  free energy =  -0.143855156135E+04  energy without entropy=  -0.143853137588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1096(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0645
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3031: real time    2.3035
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3814: real time    2.3957

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3575692E-04  (-0.5633574E-04)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5320749 magnetization 

  free energy =  -0.143855159711E+04  energy without entropy=  -0.143853152840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5651: real time    0.5654
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.36688-17262.77345-17061.18488  -354.59701  -448.98551  -141.57310
  Hartree  2443.55454  2494.20565  2647.09537  -229.01257  -369.72707  -125.30234
  E(xc)   -3990.19586 -3987.98838 -3988.38951     3.55794     1.73408    -0.54564
  Local    2567.18045  2461.44698  2112.58676   569.80934   813.07679   264.17387
  n-local -2663.54586 -2663.54586 -2663.54586     0.00000     0.00000     0.00000
  augment  1410.20284  1410.20284  1410.20284     0.00000     0.00000     0.00000
  Kinetic 10496.94000 10484.57549 10482.32875     0.19233    -0.00797     0.83431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.86225   -39.50821   -36.53802   -10.04997    -3.90968    -2.41290
  in kB     -21.21289   -28.06498   -25.95508    -7.13908    -2.77727    -1.71403
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.35 kB
  Total+kin.    -3.746      -7.884      -7.424      -8.908      -2.219       0.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.55159711 eV

  energy  without entropy=    -1438.53152840  energy(sigma->0) =    -1438.54490754
 
 d Force = 0.2180311E+00[ 0.875E-01, 0.349E+00]  d Energy = 0.2181278E+00-0.968E-04
 d Force =-0.2905871E+01[-0.498E+01,-0.832E+00]  d Ewald  =-0.2906437E+01 0.566E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.551597  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.152910 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5266: real time    1.5595
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4638.94       4587.61

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3815: real time   16.6439


--------------------------------------- Iteration   1097(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0951
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7430: real time    3.7435
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8706: real time    3.9300

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1874533E+00  (-0.7558480E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      199.5364219 magnetization 

  free energy =  -0.143873901464E+04  energy without entropy=  -0.143871958468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1097(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0746
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5773: real time    3.5777
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7144: real time    3.7486

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1028171E-01  (-0.1098675E-01)
 number of electron     896.0000003 magnetization 
 augmentation part      199.5286632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1649  2.1649  1.6985  1.6541  1.6541  1.2484  1.2484  1.1839  1.0806  1.0806
  0.6938  0.6938  0.7728  0.7728  0.7737  0.7624  0.7624  0.4925  0.4925  0.5145
  0.5145  0.2522  0.3825  0.3825  0.4680  0.4680  0.2905  0.4326  0.4326  0.4111
  0.4111  0.4055  0.4055  0.3223  0.3223  0.3735  0.3735

  free energy =  -0.143874929635E+04  energy without entropy=  -0.143873006364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1097(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0662
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3747: real time    3.3754
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5227: real time    3.5385

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4213319E-03  (-0.6017448E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      199.5305063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  2.1432  2.1432  1.7830  1.6490  1.6490  1.2006  1.2006  1.1168  1.1168  1.2233
  0.6984  0.6984  0.8046  0.8046  0.7729  0.7729  0.7535  0.4829  0.4829  0.5144
  0.5144  0.4962  0.4962  0.2414  0.3790  0.3790  0.4496  0.4496  0.4371  0.4371
  0.4138  0.4138  0.2891  0.3232  0.3232  0.3517  0.3517  0.3877

  free energy =  -0.143874971768E+04  energy without entropy=  -0.143873031115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1097(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3129: real time    2.3132
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3919: real time    2.4107

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3561226E-04  (-0.7185496E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      199.5305063 magnetization 

  free energy =  -0.143874975329E+04  energy without entropy=  -0.143873029827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17314.16362-17270.21102-17053.80770  -351.80781  -458.13810  -137.95005
  Hartree  2448.07097  2489.34326  2651.98436  -230.10412  -375.31605  -124.02317
  E(xc)   -3990.05566 -3987.97142 -3988.30961     3.52916     1.51398    -0.49624
  Local    2558.40000  2473.50653  2100.07903   568.75031   827.77152   259.09612
  n-local -2663.88606 -2663.88606 -2663.88606     0.00000     0.00000     0.00000
  augment  1410.21229  1410.21229  1410.21229     0.00000     0.00000     0.00000
  Kinetic 10496.06046 10484.21799 10482.85432    -0.46571     0.16740     1.02113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.99309   -40.41991   -36.50485   -10.09817    -4.00125    -2.35221
  in kB     -22.01620   -28.71261   -25.93152    -7.17332    -2.84232    -1.67091
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.83 kB
  Total+kin.    -4.506      -8.359      -7.629      -9.166      -2.320       0.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.74975329 eV

  energy  without entropy=    -1438.73029827  energy(sigma->0) =    -1438.74326829
 
 d Force = 0.1983311E+00[ 0.670E-01, 0.330E+00]  d Energy = 0.1981562E+00 0.175E-03
 d Force =-0.4142001E+01[-0.622E+01,-0.206E+01]  d Ewald  =-0.4142630E+01 0.629E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.749753  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.351066 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5286: real time    1.5327
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4640.91       4588.59

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4451: real time   16.6842


--------------------------------------- Iteration   1098(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0917
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7782: real time    3.7787
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9119: real time    3.9627

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1617387E+00  (-0.9557244E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.5329167 magnetization 

  free energy =  -0.143891145639E+04  energy without entropy=  -0.143889099597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1098(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0703
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5872: real time    3.5877
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7380: real time    3.7531

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1210242E-01  (-0.1276238E-01)
 number of electron     896.0000040 magnetization 
 augmentation part      199.5292308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7548
  2.0739  2.0739  1.6113  1.5616  1.5616  1.1878  1.1878  1.1293  1.1293  0.7942
  0.7942  0.7223  0.7223  0.5727  0.5727  0.6600  0.6403  0.6403  0.5748  0.5748
  0.1921  0.4268  0.4268  0.3827  0.3827  0.4643  0.4643  0.4162  0.4162  0.2915
  0.3588  0.3588  0.3847  0.3409  0.3277

  free energy =  -0.143892355881E+04  energy without entropy=  -0.143890303375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1098(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0642
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4443: real time    3.4449
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5738: real time    3.6056

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5868341E-03  (-0.7022522E-03)
 number of electron     896.0000040 magnetization 
 augmentation part      199.5300608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  2.0808  2.0808  1.6238  1.5857  1.5857  1.1939  1.1939  1.1170  1.1170  0.8173
  0.8173  0.7321  0.7321  0.5675  0.5675  0.6387  0.6387  0.6604  0.6335  0.6335
  0.1750  0.4938  0.4938  0.4028  0.4028  0.3999  0.3999  0.2823  0.4096  0.4096
  0.4289  0.3521  0.3521  0.3348  0.3348  0.3757

  free energy =  -0.143892414564E+04  energy without entropy=  -0.143890384828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1098(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0708
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3770: real time    2.3772
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4392: real time    2.4764

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4659746E-04  (-0.8357251E-04)
 number of electron     896.0000040 magnetization 
 augmentation part      199.5300608 magnetization 

  free energy =  -0.143892419224E+04  energy without entropy=  -0.143890384620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.47506-17276.55940-17046.76409  -348.17316  -467.04884  -134.68726
  Hartree  2452.92630  2485.36304  2656.60692  -230.70952  -381.07854  -122.95440
  E(xc)   -3989.93788 -3987.99232 -3988.24644     3.47769     1.28812    -0.43402
  Local    2548.84488  2483.67256  2088.25345   566.40321   842.45929   254.70038
  n-local -2664.40296 -2664.40296 -2664.40296     0.00000     0.00000     0.00000
  augment  1410.19308  1410.19308  1410.19308     0.00000     0.00000     0.00000
  Kinetic 10495.25144 10484.12014 10483.50261    -1.06018     0.29854     1.19054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.23168   -41.23734   -36.48890   -10.06196    -4.08142    -2.18476
  in kB     -22.89604   -29.29328   -25.92019    -7.14760    -2.89927    -1.55196
  external pressure =      -26.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.32 kB
  Total+kin.    -5.346      -8.754      -7.859      -9.378      -2.420       0.410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.92419224 eV

  energy  without entropy=    -1438.90384620  energy(sigma->0) =    -1438.91741023
 
 d Force = 0.1746107E+00[ 0.420E-01, 0.307E+00]  d Energy = 0.1744389E+00 0.172E-03
 d Force =-0.5382842E+01[-0.747E+01,-0.330E+01]  d Ewald  =-0.5383553E+01 0.711E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1491


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.924192  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.525505 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5263: real time    1.0149
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4639.08       4591.27

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5957: real time   16.3704


--------------------------------------- Iteration   1099(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0915
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.8171: real time    3.8175
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9465: real time    4.0036

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1335552E+00  (-0.1124300E-01)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5368895 magnetization 

  free energy =  -0.143905770080E+04  energy without entropy=  -0.143903384613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1099(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0669: real time    0.0827
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5204: real time    3.5208
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6838: real time    3.6997

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1252046E-01  (-0.1321613E-01)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5320404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7467
  2.0793  2.0793  1.6848  1.6848  1.4317  1.1460  1.1460  1.1923  1.1923  0.9187
  0.9187  0.7742  0.7742  0.6964  0.6964  0.5663  0.5663  0.5773  0.5773  0.6109
  0.6109  0.4525  0.4525  0.2013  0.5517  0.3615  0.3615  0.4149  0.4149  0.2716
  0.3642  0.3642  0.3256  0.3419  0.3419  0.3963  0.3963  0.4357

  free energy =  -0.143907022126E+04  energy without entropy=  -0.143904675723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1099(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0686: real time    0.0973
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.4691: real time    3.4695
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6338: real time    3.6640

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5847921E-03  (-0.7530342E-03)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5316165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  2.0802  2.0802  1.7041  1.7041  1.4090  1.1686  1.1686  1.1965  1.1965  0.9267
  0.9267  0.7062  0.7062  0.7706  0.7706  0.6586  0.6586  0.5501  0.5501  0.6625
  0.6625  0.4624  0.4624  0.5563  0.1998  0.3655  0.3655  0.2571  0.3628  0.3628
  0.4129  0.4129  0.4274  0.3645  0.3645  0.3946  0.3946  0.3258  0.3322

  free energy =  -0.143907080605E+04  energy without entropy=  -0.143904718104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1099(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0788
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4504: real time    2.4508
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.5113: real time    2.5580

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2736644E-04  (-0.8631572E-04)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5316165 magnetization 

  free energy =  -0.143907083342E+04  energy without entropy=  -0.143904727785E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.33162-17281.76739-17040.09020  -343.71571  -475.60390  -131.85732
  Hartree  2458.07262  2482.20098  2661.37201  -230.88976  -386.61142  -122.43766
  E(xc)   -3989.84532 -3988.04465 -3988.19822     3.40927     1.06219    -0.36378
  Local    2538.65710  2492.03789  2076.76968   562.86679   856.66155   251.39856
  n-local -2665.07585 -2665.07585 -2665.07585     0.00000     0.00000     0.00000
  augment  1410.15393  1410.15393  1410.15393     0.00000     0.00000     0.00000
  Kinetic 10494.57734 10484.27203 10484.22671    -1.63518     0.38166     1.32362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.42328   -41.85454   -36.47342    -9.96459    -4.10993    -1.93657
  in kB     -23.74250   -29.73172   -25.90919    -7.07843    -2.91952    -1.37566
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.75 kB
  Total+kin.    -6.159      -8.995      -8.098      -9.557      -2.489       0.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.07083342 eV

  energy  without entropy=    -1439.04727785  energy(sigma->0) =    -1439.06298156
 
 d Force = 0.1467107E+00[ 0.128E-01, 0.281E+00]  d Energy = 0.1466412E+00 0.696E-04
 d Force =-0.6608978E+01[-0.869E+01,-0.453E+01]  d Ewald  =-0.6609770E+01 0.792E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1505


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.070833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.672146 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5318: real time    1.5760
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4636.69       4589.02

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7194: real time   17.0346


--------------------------------------- Iteration   1100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0726
    SETDIJ:  cpu time    0.0248: real time    0.0257
     EDDAV:  cpu time    3.7787: real time    3.7791
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9094: real time    3.9458

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1043723E+00  (-0.6797324E-02)
 number of electron     896.0000410 magnetization 
 augmentation part      199.5377716 magnetization 

  free energy =  -0.143917517837E+04  energy without entropy=  -0.143914649204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.0740
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5454: real time    3.5458
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6998: real time    3.7168

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9992672E-02  (-0.1069476E-01)
 number of electron     896.0000410 magnetization 
 augmentation part      199.5360723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7401
  1.9052  1.9052  1.6324  1.6324  1.3176  1.2186  1.2186  1.0034  1.0034  0.8714
  0.8714  0.9261  0.9261  0.6586  0.6586  0.6366  0.6366  0.5101  0.5101  0.5144
  0.5144  0.3673  0.3673  0.4819  0.4819  0.2347  0.2803  0.3348  0.3348  0.3311
  0.3620  0.3620  0.4539  0.3626  0.3913  0.4265

  free energy =  -0.143918517104E+04  energy without entropy=  -0.143915648875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1258
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3768: real time    3.3772
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5500: real time    3.6015

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4372545E-03  (-0.5802692E-03)
 number of electron     896.0000410 magnetization 
 augmentation part      199.5374611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  1.8979  1.8979  1.6059  1.6059  1.5736  1.3042  1.3042  0.9449  0.9449  0.9231
  0.9231  0.9226  0.9226  0.6563  0.6563  0.6432  0.6432  0.5879  0.5879  0.4928
  0.4928  0.1872  0.5000  0.5000  0.3935  0.3935  0.4530  0.4530  0.2868  0.3909
  0.3909  0.3219  0.3219  0.3542  0.3542  0.3571  0.3926

  free energy =  -0.143918560829E+04  energy without entropy=  -0.143915668068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0774
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4022: real time    2.4026
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4727: real time    2.5050

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2621345E-04  (-0.6991636E-04)
 number of electron     896.0000410 magnetization 
 augmentation part      199.5374611 magnetization 

  free energy =  -0.143918563451E+04  energy without entropy=  -0.143915676035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.76250-17285.80734-17033.81855  -338.46392  -483.68599  -129.52723
  Hartree  2463.58470  2479.94971  2665.94389  -230.77893  -391.88528  -122.53041
  E(xc)   -3989.76492 -3988.10928 -3988.14966     3.32276     0.83841    -0.27946
  Local    2527.85631  2498.53365  2066.09210   558.29186   870.19380   249.38748
  n-local -2665.92585 -2665.92585 -2665.92585     0.00000     0.00000     0.00000
  augment  1410.16605  1410.16605  1410.16605     0.00000     0.00000     0.00000
  Kinetic 10494.09526 10484.68022 10484.99493    -2.16915     0.43666     1.34235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.38243   -42.14431   -36.32858    -9.79738    -4.10241    -1.60727
  in kB     -24.42384   -29.93756   -25.80630    -6.95965    -2.91418    -1.14174
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.02 kB
  Total+kin.    -6.815      -8.993      -8.250      -9.692      -2.533       1.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.18563451 eV

  energy  without entropy=    -1439.15676035  energy(sigma->0) =    -1439.17600979
 
 d Force = 0.1149825E+00[-0.202E-01, 0.250E+00]  d Energy = 0.1148011E+00 0.181E-03
 d Force =-0.7800029E+01[-0.988E+01,-0.572E+01]  d Ewald  =-0.7800944E+01 0.915E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.185635  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.786947 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5319: real time    2.5719
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4635.56       4585.08

    ORTHCH:  cpu time    0.2518: real time    0.2519
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5656: real time   17.8706


--------------------------------------- Iteration   1101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0838
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7598: real time    3.7602
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8909: real time    3.9383

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7038956E-01  (-0.5306763E-02)
 number of electron     896.0000512 magnetization 
 augmentation part      199.5496134 magnetization 

  free energy =  -0.143925599785E+04  energy without entropy=  -0.143921971539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0687
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6044: real time    3.6049
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0079: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7355: real time    3.7712

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9492672E-02  (-0.1014567E-01)
 number of electron     896.0000512 magnetization 
 augmentation part      199.5446942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  1.9630  1.8354  1.8354  1.5447  1.5447  1.3399  1.3399  1.0195  1.0195  1.0818
  0.9052  0.9052  0.9238  0.9238  0.6616  0.6616  0.6594  0.6594  0.6639  0.4814
  0.4814  0.5023  0.5023  0.3921  0.3921  0.2499  0.2499  0.2908  0.4971  0.3240
  0.3522  0.3522  0.4241  0.4241  0.4432  0.4432  0.3720  0.3720  0.4148

  free energy =  -0.143926549052E+04  energy without entropy=  -0.143922954649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0941
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3159: real time    3.3163
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0071: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4475: real time    3.5069

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4109901E-03  (-0.5444466E-03)
 number of electron     896.0000512 magnetization 
 augmentation part      199.5451165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  1.9460  1.7752  1.6487  1.5975  1.5975  1.2417  1.2417  1.0776  1.0776  0.8210
  0.8210  0.7796  0.7796  0.7601  0.7601  0.4695  0.4695  0.5370  0.5370  0.5413
  0.5413  0.5345  0.5345  0.2756  0.2756  0.4128  0.4128  0.2859  0.4806  0.3602
  0.3602  0.3573  0.3573  0.4137  0.3913

  free energy =  -0.143926590151E+04  energy without entropy=  -0.143922979824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0693
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    2.2749: real time    2.2752
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3430: real time    2.3719

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4344024E-04  (-0.6650092E-04)
 number of electron     896.0000512 magnetization 
 augmentation part      199.5451165 magnetization 

  free energy =  -0.143926594496E+04  energy without entropy=  -0.143923001313E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.79611-17288.67713-17027.98098  -332.45245  -491.17490  -127.75597
  Hartree  2469.73568  2478.75644  2670.55966  -230.06890  -396.88285  -123.16209
  E(xc)   -3989.69263 -3988.18987 -3988.10463     3.22763     0.62319    -0.18194
  Local    2516.20330  2503.04446  2056.03837   552.42044   882.90851   248.68258
  n-local -2666.93741 -2666.93741 -2666.93741     0.00000     0.00000     0.00000
  augment  1410.20627  1410.20627  1410.20627     0.00000     0.00000     0.00000
  Kinetic 10493.81895 10485.33039 10485.80042    -2.71244     0.45059     1.23259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.09342   -42.09834   -36.04978    -9.58572    -4.07547    -1.18483
  in kB     -24.92890   -29.90490   -25.60825    -6.80929    -2.89504    -0.84166
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.12 kB
  Total+kin.    -7.305      -8.745      -8.305      -9.797      -2.561       1.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.26594496 eV

  energy  without entropy=    -1439.23001313  energy(sigma->0) =    -1439.25396768
 
 d Force = 0.8028070E-01[-0.557E-01, 0.216E+00]  d Energy = 0.8031045E-01-0.297E-04
 d Force =-0.8932840E+01[-0.110E+02,-0.687E+01]  d Ewald  =-0.8933880E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.265945  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.867258 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5275: real time    0.5967
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4634.44       4585.92

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3548: real time   15.6860


--------------------------------------- Iteration   1102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7881: real time    3.7886
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9201: real time    3.9429

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3359117E-01  (-0.6597693E-02)
 number of electron     896.0000460 magnetization 
 augmentation part      199.5599163 magnetization 

  free energy =  -0.143929949268E+04  energy without entropy=  -0.143925540460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5900: real time    3.5905
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7213: real time    3.7538

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1032433E-01  (-0.1108821E-01)
 number of electron     896.0000460 magnetization 
 augmentation part      199.5521767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.0326  1.7692  1.7160  1.5878  1.5878  1.2571  1.2571  1.1198  1.1198  0.9238
  0.9238  0.8311  0.8311  0.8502  0.7356  0.7356  0.5016  0.5016  0.5587  0.5587
  0.5208  0.5208  0.5584  0.3969  0.3969  0.2749  0.2749  0.4907  0.3157  0.3157
  0.4148  0.4148  0.3608  0.3608  0.4587  0.3855  0.3855

  free energy =  -0.143930981701E+04  energy without entropy=  -0.143926567983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0694: real time    0.1132
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.5083: real time    3.5088
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6734: real time    3.7185

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4609177E-03  (-0.6526407E-03)
 number of electron     896.0000460 magnetization 
 augmentation part      199.5534621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.0360  1.7684  1.7300  1.5894  1.5894  1.3408  1.3408  1.1103  1.1103  0.9753
  0.9753  0.8143  0.8143  0.8100  0.7329  0.7329  0.5141  0.5141  0.5740  0.5740
  0.5089  0.5089  0.2473  0.2473  0.3927  0.3927  0.5760  0.3724  0.3724  0.3166
  0.4126  0.4126  0.4570  0.4570  0.3386  0.3766  0.3766  0.4077

  free energy =  -0.143931027793E+04  energy without entropy=  -0.143926614280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4098: real time    2.4104
       DOS:  cpu time    0.0019: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time    2.4795: real time    2.5222

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1325126E-04  (-0.8094012E-04)
 number of electron     896.0000460 magnetization 
 augmentation part      199.5534621 magnetization 

  free energy =  -0.143931029118E+04  energy without entropy=  -0.143926625138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17286.45730-17290.39751-17022.61369  -325.71883  -497.94911  -126.58999
  Hartree  2475.61883  2478.63879  2674.60437  -228.90342  -401.56042  -124.20022
  E(xc)   -3989.67406 -3988.31861 -3988.09573     3.13062     0.42232    -0.07781
  Local    2504.36728  2505.31530  2047.06550   545.45943   894.65468   249.17339
  n-local -2668.01836 -2668.01836 -2668.01836     0.00000     0.00000     0.00000
  augment  1410.16821  1410.16821  1410.16821     0.00000     0.00000     0.00000
  Kinetic 10493.74967 10486.08123 10486.55550    -3.29448     0.45221     0.95106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.87721   -42.16242   -35.96568    -9.32668    -3.98032    -0.74358
  in kB     -25.48567   -29.95042   -25.54851    -6.62529    -2.82745    -0.52821
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.31 kB
  Total+kin.    -7.861      -8.570      -8.493      -9.866      -2.533       1.741


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.31029118 eV

  energy  without entropy=    -1439.26625138  energy(sigma->0) =    -1439.29561125
 
 d Force = 0.4436900E-01[-0.917E-01, 0.180E+00]  d Energy = 0.4434622E-01 0.228E-04
 d Force =-0.9984608E+01[-0.120E+02,-0.794E+01]  d Ewald  =-0.9985738E+01 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.310291  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.911604 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5257: real time    0.6394
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4633.45       4582.55

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7424: real time   16.1287


--------------------------------------- Iteration   1103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0641
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7558: real time    3.7562
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8847: real time    3.9125

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3111783E-02  (-0.7638645E-02)
 number of electron     896.0000267 magnetization 
 augmentation part      199.5616109 magnetization 

  free energy =  -0.143930716614E+04  energy without entropy=  -0.143925498947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5234: real time    3.5254
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6679: real time    3.6909

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1071370E-01  (-0.1136325E-01)
 number of electron     896.0000268 magnetization 
 augmentation part      199.5577879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  1.9207  1.8215  1.6078  1.6078  1.5567  1.5567  1.2008  1.2008  1.2457  0.8819
  0.8819  0.7987  0.7987  0.5352  0.5352  0.6721  0.6721  0.5683  0.5683  0.2331
  0.3591  0.3591  0.3157  0.3157  0.4519  0.4519  0.3126  0.3126  0.3209  0.5301
  0.4204  0.4204  0.4529  0.4462  0.4462

  free energy =  -0.143931787985E+04  energy without entropy=  -0.143926562009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0738
    SETDIJ:  cpu time    0.0248: real time    0.0255
     EDDAV:  cpu time    3.4175: real time    3.4180
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5490: real time    3.5868

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4591772E-03  (-0.6219777E-03)
 number of electron     896.0000268 magnetization 
 augmentation part      199.5598374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  1.9802  1.8248  1.6136  1.6136  1.5359  1.5359  1.3013  1.3013  1.0932  0.9732
  0.9732  0.8276  0.8276  0.6819  0.6819  0.5345  0.5345  0.5815  0.5815  0.2329
  0.3676  0.3676  0.5313  0.4896  0.4896  0.3102  0.3102  0.4306  0.4306  0.4936
  0.3127  0.3127  0.3295  0.3921  0.4181  0.4181

  free energy =  -0.143931833902E+04  energy without entropy=  -0.143926635911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0654
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3574: real time    2.3576
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4312: real time    2.4512

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2657986E-04  (-0.7311518E-04)
 number of electron     896.0000268 magnetization 
 augmentation part      199.5598374 magnetization 

  free energy =  -0.143931836560E+04  energy without entropy=  -0.143926612989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.76638-17291.01048-17017.75686  -318.30784  -503.88816  -126.06219
  Hartree  2481.97272  2479.02610  2678.54957  -227.12890  -405.57984  -125.94526
  E(xc)   -3989.68422 -3988.47754 -3988.11063     3.02709     0.23524     0.03027
  Local    2491.64897  2506.06453  2038.76348   537.23131   904.91911   251.26356
  n-local -2669.21436 -2669.21436 -2669.21436     0.00000     0.00000     0.00000
  augment  1410.07930  1410.07930  1410.07930     0.00000     0.00000     0.00000
  Kinetic 10493.92090 10487.00858 10487.33623    -3.91453     0.47217     0.50681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.67455   -42.15536   -35.98476    -9.09288    -3.84149    -0.20681
  in kB     -26.05207   -29.94541   -25.56207    -6.45920    -2.72883    -0.14691
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.51 kB
  Total+kin.    -8.442      -8.341      -8.741      -9.945      -2.464       2.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.31836560 eV

  energy  without entropy=    -1439.26612989  energy(sigma->0) =    -1439.30095370
 
 d Force = 0.8631455E-02[-0.127E+00, 0.145E+00]  d Energy = 0.8074424E-02 0.557E-03
 d Force =-0.1093366E+02[-0.130E+02,-0.891E+01]  d Ewald  =-0.1093487E+02 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1761


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.318366  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.919678 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5346: real time    0.6922
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4630.22       4584.80

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4905: real time   15.9279


--------------------------------------- Iteration   1104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0623
    SETDIJ:  cpu time    0.0246: real time    0.0293
     EDDAV:  cpu time    3.7461: real time    3.7468
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8737: real time    3.9045

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3815003E-01  (-0.7690291E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.5708725 magnetization 

  free energy =  -0.143928018900E+04  energy without entropy=  -0.143922051548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0850
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5327: real time    3.5332
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6832: real time    3.7143

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1052226E-01  (-0.1128542E-01)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5707530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.0086  1.8207  1.6187  1.6187  1.5731  1.5731  1.3662  1.3662  1.1774  1.0346
  1.0346  0.7789  0.7789  0.7958  0.7958  0.5234  0.5234  0.6202  0.6202  0.5345
  0.5345  0.5759  0.4570  0.4570  0.2297  0.3611  0.3611  0.3328  0.3328  0.4447
  0.4447  0.4639  0.4639  0.2888  0.3222  0.3222  0.3512  0.4026

  free energy =  -0.143929071126E+04  energy without entropy=  -0.143923118573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0707
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4846: real time    3.4851
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0638: real time    0.0639
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6272: real time    3.6545

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4705726E-03  (-0.6144350E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5716884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.0003  1.8689  1.6226  1.6226  1.5964  1.5964  1.3636  1.3636  1.1813  1.0279
  1.0279  0.7922  0.7922  0.8115  0.8115  0.5303  0.5303  0.6155  0.6155  0.6428
  0.5229  0.5229  0.5734  0.4192  0.4192  0.3472  0.3472  0.2532  0.3223  0.3223
  0.4856  0.4856  0.2790  0.4315  0.4315  0.3459  0.3459  0.3472  0.4049

  free energy =  -0.143929118183E+04  energy without entropy=  -0.143923198574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0871
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3144: real time    2.3154
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3813: real time    2.4299

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2946415E-04  (-0.6756436E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5716884 magnetization 

  free energy =  -0.143929121130E+04  energy without entropy=  -0.143923195986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.74062-17290.57715-17013.45435  -310.26836  -508.87230  -126.19090
  Hartree  2488.57471  2480.44871  2682.30743  -224.72693  -408.98633  -128.33305
  E(xc)   -3989.69249 -3988.63672 -3988.12720     2.92004     0.06333     0.14537
  Local    2478.52737  2504.95968  2031.43095   527.75596   913.59808   254.88162
  n-local -2670.53910 -2670.53910 -2670.53910     0.00000     0.00000     0.00000
  augment  1410.03317  1410.03317  1410.03317     0.00000     0.00000     0.00000
  Kinetic 10494.33050 10488.08202 10488.15264    -4.58922     0.52541    -0.12274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.13794   -41.86087   -35.82792    -8.90852    -3.67180     0.38030
  in kB     -26.38124   -29.73621   -25.45066    -6.32824    -2.60830     0.27015
  external pressure =      -27.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.52 kB
  Total+kin.    -8.802      -7.908      -8.847     -10.046      -2.359       2.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.29121130 eV

  energy  without entropy=    -1439.23195986  energy(sigma->0) =    -1439.27146082
 
 d Force =-0.2644257E-01[-0.163E+00, 0.110E+00]  d Energy =-0.2715431E-01 0.712E-03
 d Force =-0.1176063E+02[-0.138E+02,-0.976E+01]  d Ewald  =-0.1176186E+02 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1917


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.291211  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.892524 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5357: real time    0.6233
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4628.25       4582.97

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5122: real time   15.9010


--------------------------------------- Iteration   1105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7922: real time    3.7926
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9173: real time    3.9547

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7095902E-01  (-0.8285110E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5882826 magnetization 

  free energy =  -0.143922022281E+04  energy without entropy=  -0.143915585268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0732
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5821: real time    3.5824
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7169: real time    3.7505

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1074639E-01  (-0.1144972E-01)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5807740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  1.9650  1.9650  1.7335  1.4428  1.4428  1.4569  1.4569  1.3224  1.0015  1.0015
  0.7952  0.7952  0.8225  0.8225  0.5538  0.5538  0.6269  0.6269  0.6074  0.5207
  0.5207  0.4213  0.4213  0.4177  0.4177  0.4635  0.2616  0.2616  0.2747  0.4073
  0.3765  0.3765  0.2982  0.3401  0.3401  0.3618

  free energy =  -0.143923096920E+04  energy without entropy=  -0.143916628526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0603
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5372: real time    3.5375
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6666: real time    3.6927

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4649920E-03  (-0.6696874E-03)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5841421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  2.0170  1.8121  1.8121  1.4421  1.4421  1.4794  1.4794  1.3382  1.0735  1.0735
  0.7789  0.7789  0.8405  0.8405  0.5546  0.5546  0.6300  0.6300  0.6145  0.4753
  0.4753  0.5103  0.5103  0.4005  0.4005  0.2625  0.2625  0.4649  0.2657  0.4007
  0.4007  0.4192  0.3056  0.3157  0.3438  0.3438  0.3644

  free energy =  -0.143923143419E+04  energy without entropy=  -0.143916695960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0641
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3873: real time    2.3875
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4480: real time    2.4794

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3910490E-04  (-0.7542240E-04)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5841421 magnetization 

  free energy =  -0.143923147329E+04  energy without entropy=  -0.143916687361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5555: real time    0.5559
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.39268-17289.17606-17009.75470  -301.65276  -512.78450  -126.97852
  Hartree  2495.32680  2483.03793  2685.54835  -221.88915  -411.87766  -131.30100
  E(xc)   -3989.72457 -3988.82009 -3988.17003     2.81699    -0.09249     0.26374
  Local    2464.99388  2501.81094  2025.35035   517.31533   920.69284   259.96378
  n-local -2671.90275 -2671.90275 -2671.90275     0.00000     0.00000     0.00000
  augment  1409.96896  1409.96896  1409.96896     0.00000     0.00000     0.00000
  Kinetic 10494.90750 10489.20901 10488.96280    -5.31824     0.63565    -0.91215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.45432   -41.50352   -35.62849    -8.72783    -3.42617     1.03584
  in kB     -26.60598   -29.48236   -25.30899    -6.19988    -2.43381     0.73582
  external pressure =      -27.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -8.47 kB
  Total+kin.    -9.076      -7.435      -8.900     -10.135      -2.183       2.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.23147329 eV

  energy  without entropy=    -1439.16687361  energy(sigma->0) =    -1439.20994007
 
 d Force =-0.5930322E-01[-0.195E+00, 0.759E-01]  d Energy =-0.5973800E-01 0.435E-03
 d Force =-0.1244720E+02[-0.144E+02,-0.105E+02]  d Ewald  =-0.1244842E+02 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.231473  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.832786 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5255: real time    0.5979
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4624.59       4585.50

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6725: real time   15.9829


--------------------------------------- Iteration   1106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0699
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8371: real time    3.8375
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9637: real time    3.9986

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.9771167E-01  (-0.6027003E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5971817 magnetization 

  free energy =  -0.143913372252E+04  energy without entropy=  -0.143906618237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6236: real time    3.6313
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7900

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8688714E-02  (-0.9374183E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5924898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.0353  1.9310  1.9310  1.5518  1.5518  1.4013  1.4013  1.2553  1.2553  1.0113
  1.0113  1.0586  0.7189  0.7189  0.6949  0.6949  0.5525  0.5525  0.5905  0.5905
  0.4439  0.4439  0.5294  0.5294  0.4002  0.4002  0.2273  0.2469  0.4808  0.4808
  0.2963  0.3076  0.3268  0.3268  0.3706  0.3706  0.3625  0.4042  0.3949

  free energy =  -0.143914241123E+04  energy without entropy=  -0.143907493066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1022: real time    0.1426
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3667: real time    3.3670
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5624: real time    3.6035

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3118375E-03  (-0.4985855E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5937838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.1972  1.9699  1.6309  1.5152  1.5152  1.4790  1.4790  1.4427  0.7258  0.7258
  0.8796  0.8796  0.7765  0.7765  0.7734  0.4982  0.4982  0.6344  0.5823  0.4614
  0.4614  0.4862  0.4862  0.3890  0.3890  0.2687  0.2687  0.4154  0.3804  0.3804
  0.3209  0.3209  0.3282  0.3038  0.3038

  free energy =  -0.143914272307E+04  energy without entropy=  -0.143907538034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0689
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2631: real time    2.2633
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3325: real time    2.3611

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2866809E-04  (-0.6099538E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5937838 magnetization 

  free energy =  -0.143914275174E+04  energy without entropy=  -0.143907532917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.73014-17286.89852-17006.71144  -292.51722  -515.51479  -128.41063
  Hartree  2502.25539  2486.39983  2688.00924  -218.52981  -414.07103  -134.63493
  E(xc)   -3989.77282 -3989.02554 -3988.24167     2.71673    -0.23221     0.37698
  Local    2450.91656  2496.99090  2020.69749   505.82945   925.87145   266.24932
  n-local -2673.29967 -2673.29967 -2673.29967     0.00000     0.00000     0.00000
  augment  1409.86362  1409.86362  1409.86362     0.00000     0.00000     0.00000
  Kinetic 10495.59197 10490.38557 10489.82123    -6.08083     0.82562    -1.82419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.80657   -41.21529   -35.49267    -8.58169    -3.12096     1.75655
  in kB     -26.85621   -29.27762   -25.21251    -6.09607    -2.21700     1.24778
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -8.46 kB
  Total+kin.    -9.395      -7.017      -8.971     -10.228      -1.946       3.410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.14275174 eV

  energy  without entropy=    -1439.07532917  energy(sigma->0) =    -1439.12027755
 
 d Force =-0.8850567E-01[-0.223E+00, 0.459E-01]  d Energy =-0.8872155E-01 0.216E-03
 d Force =-0.1298196E+02[-0.149E+02,-0.110E+02]  d Ewald  =-0.1298310E+02 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1375


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.142752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.744064 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5316: real time    0.6195
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4624.17       4585.08

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5680: real time   15.9375


--------------------------------------- Iteration   1107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0815
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8059: real time    3.8063
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0602
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9299: real time    3.9786

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1231214E+00  (-0.6284615E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6060917 magnetization 

  free energy =  -0.143901960172E+04  energy without entropy=  -0.143895224170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6444: real time    3.6448
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8091

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9061119E-02  (-0.9688652E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6066752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1849  2.0256  1.7924  1.5366  1.5366  1.5528  1.5528  1.1792  1.0545  1.0545
  0.7990  0.7990  0.8257  0.8257  0.6461  0.6461  0.5249  0.5249  0.6363  0.5367
  0.5367  0.4671  0.4671  0.2996  0.2996  0.3944  0.3944  0.4649  0.4649  0.2729
  0.3121  0.3121  0.3247  0.3247  0.4123  0.3680  0.3680

  free energy =  -0.143902866284E+04  energy without entropy=  -0.143896166050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4344: real time    3.4347
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.5703: real time    3.5930

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3565056E-03  (-0.5393575E-03)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6047756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1942  1.8733  1.8733  1.6330  1.6330  1.5530  1.5530  1.2804  1.2804  1.0270
  0.8236  0.8236  0.8476  0.8190  0.5366  0.5366  0.6187  0.6187  0.6340  0.6172
  0.6172  0.4493  0.4493  0.2590  0.3185  0.3185  0.4070  0.4070  0.4161  0.4161
  0.3052  0.3052  0.3244  0.3244  0.3750  0.3750  0.4226  0.3918

  free energy =  -0.143902901934E+04  energy without entropy=  -0.143896166120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0633
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2304: real time    2.2307
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2936: real time    2.3232

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1530137E-04  (-0.5901565E-04)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6047756 magnetization 

  free energy =  -0.143902903464E+04  energy without entropy=  -0.143896184321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0379: real time    0.0378
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1995: real time    0.1996
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.75753-17283.84695-17004.37870  -282.91971  -516.96050  -130.45782
  Hartree  2509.06901  2490.34138  2689.98148  -214.56184  -415.20242  -138.58892
  E(xc)   -3989.83420 -3989.24823 -3988.34257     2.62147    -0.35235     0.47642
  Local    2436.63852  2490.82116  2017.23970   493.26853   928.65723   273.91047
  n-local -2674.68307 -2674.68307 -2674.68307     0.00000     0.00000     0.00000
  augment  1409.73915  1409.73915  1409.73915     0.00000     0.00000     0.00000
  Kinetic 10496.35112 10491.59620 10490.73871    -6.88832     1.09140    -2.80056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.10848   -40.91184   -35.33679    -8.47988    -2.76664     2.53959
  in kB     -27.07067   -29.06206   -25.10178    -6.02375    -1.96531     1.80402
  external pressure =      -27.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -8.43 kB
  Total+kin.    -9.696      -6.598      -8.995     -10.329      -1.654       3.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.02903464 eV

  energy  without entropy=    -1438.96184321  energy(sigma->0) =    -1439.00663750
 
 d Force =-0.1135269E+00[-0.247E+00, 0.197E-01]  d Energy =-0.1137171E+00 0.190E-03
 d Force =-0.1335594E+02[-0.153E+02,-0.114E+02]  d Ewald  =-0.1335693E+02 0.988E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.029035  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.630347 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5280: real time    0.7033
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4626.14       4585.08

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5232: real time   15.9512


--------------------------------------- Iteration   1108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0902
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7329: real time    3.7339
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8575: real time    3.9138

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1422857E+00  (-0.5552469E-02)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6170754 magnetization 

  free energy =  -0.143888673364E+04  energy without entropy=  -0.143882251601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0799
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5871: real time    3.5875
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7155: real time    3.7631

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7768918E-02  (-0.8466328E-02)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6161575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.1268  2.1268  1.8173  1.8173  1.5872  1.3890  1.3890  1.2311  1.2311  0.8918
  0.8918  0.7938  0.7938  0.5172  0.5172  0.6989  0.5762  0.5762  0.5945  0.5203
  0.5203  0.4316  0.4316  0.4991  0.2836  0.2836  0.2766  0.3044  0.3044  0.3563
  0.3563  0.3761  0.3761  0.3650  0.3650

  free energy =  -0.143889450256E+04  energy without entropy=  -0.143883035723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0728
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4393: real time    3.4396
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5806: real time    3.6048

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3556782E-03  (-0.4718706E-03)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6167806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.1142  2.1142  1.8309  1.8309  1.7295  1.3848  1.3848  1.2551  1.2551  0.9116
  0.9116  0.8083  0.8083  0.5304  0.5304  0.6473  0.6473  0.7045  0.5863  0.5697
  0.5697  0.4895  0.4895  0.4222  0.4222  0.2363  0.2706  0.2706  0.3181  0.3181
  0.3716  0.3716  0.3827  0.3827  0.3466  0.3674

  free energy =  -0.143889485823E+04  energy without entropy=  -0.143883052547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.0845
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2456: real time    2.2459
       DOS:  cpu time    0.0017: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3304: real time    2.3578

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1663382E-04  (-0.5523263E-04)
 number of electron     896.0000443 magnetization 
 augmentation part      199.6167806 magnetization 

  free energy =  -0.143889484160E+04  energy without entropy=  -0.143883069204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.2036: real time    0.2037
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.47720-17280.13305-17002.80467  -272.92034  -517.02995  -133.07799
  Hartree  2516.20674  2494.95557  2691.77234  -210.10970  -415.50579  -142.90562
  E(xc)   -3989.88847 -3989.46761 -3988.45497     2.52692    -0.45628     0.56421
  Local    2421.89039  2483.43149  2014.80744   479.77422   929.19727   282.60773
  n-local -2676.09056 -2676.09056 -2676.09056     0.00000     0.00000     0.00000
  augment  1409.64385  1409.64385  1409.64385     0.00000     0.00000     0.00000
  Kinetic 10497.11265 10492.84361 10491.70318    -7.70165     1.44369    -3.80085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.23407   -40.44817   -35.05487    -8.43054    -2.35105     3.38748
  in kB     -27.15989   -28.73269   -24.90152    -5.98870    -1.67009     2.40632
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.29 kB
  Total+kin.    -9.891      -6.078      -8.895     -10.443      -1.298       4.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.89484160 eV

  energy  without entropy=    -1438.83069204  energy(sigma->0) =    -1438.87345841
 
 d Force =-0.1338126E+00[-0.266E+00,-0.184E-02]  d Energy =-0.1341930E+00 0.380E-03
 d Force =-0.1356733E+02[-0.155E+02,-0.117E+02]  d Ewald  =-0.1356811E+02 0.779E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1375


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.894842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.496154 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5261: real time    0.6257
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4627.83       4587.61

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4291: real time   15.8275


--------------------------------------- Iteration   1109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0988
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7897: real time    3.7900
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0062
    --------------------------------------------
      LOOP:  cpu time    3.9151: real time    3.9833

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1592116E+00  (-0.5383238E-02)
 number of electron     896.0000464 magnetization 
 augmentation part      199.6319586 magnetization 

  free energy =  -0.143873564662E+04  energy without entropy=  -0.143867645469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0808
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6300: real time    3.6303
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7588: real time    3.8045

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8303954E-02  (-0.8921054E-02)
 number of electron     896.0000464 magnetization 
 augmentation part      199.6312506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.1559  2.1559  1.8260  1.8260  1.6492  1.4070  1.4070  1.3710  1.3710  0.9183
  0.9183  0.9489  0.8627  0.6993  0.6993  0.7332  0.5041  0.5041  0.5489  0.5489
  0.6186  0.6186  0.5729  0.4324  0.4324  0.2800  0.2800  0.2826  0.3114  0.3114
  0.4324  0.4324  0.3697  0.3697  0.4297  0.3386  0.3750  0.3750

  free energy =  -0.143874395058E+04  energy without entropy=  -0.143868488261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0659
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5021: real time    3.5024
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6324: real time    3.6638

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3588340E-03  (-0.5003252E-03)
 number of electron     896.0000464 magnetization 
 augmentation part      199.6305133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.0956  2.0956  1.9136  1.9136  1.6286  1.3867  1.3867  1.3925  1.3925  0.9762
  0.9762  0.9323  0.8257  0.7515  0.7515  0.7574  0.5047  0.5047  0.5937  0.5937
  0.5590  0.5590  0.5838  0.4354  0.4354  0.4761  0.4332  0.4332  0.2758  0.2758
  0.3304  0.3304  0.3683  0.3683  0.2895  0.4246  0.3344  0.3344  0.3746

  free energy =  -0.143874430941E+04  energy without entropy=  -0.143868519839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0601: real time    0.0917
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1772: real time    2.1776
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2639: real time    2.2962

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1294602E-04  (-0.5111377E-04)
 number of electron     896.0000464 magnetization 
 augmentation part      199.6305133 magnetization 

  free energy =  -0.143874432236E+04  energy without entropy=  -0.143868522454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5566: real time    0.5571
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.88994-17275.87392-17002.03040  -262.57842  -515.64783  -136.21827
  Hartree  2523.13563  2500.28743  2692.71729  -205.26198  -414.81946  -147.77485
  E(xc)   -3989.92855 -3989.67099 -3988.57020     2.42674    -0.54019     0.63513
  Local    2407.10578  2474.78463  2014.04230   465.45307   927.25960   292.47055
  n-local -2677.48735 -2677.48735 -2677.48735     0.00000     0.00000     0.00000
  augment  1409.58655  1409.58655  1409.58655     0.00000     0.00000     0.00000
  Kinetic 10497.91549 10494.12090 10492.79447    -8.48846     1.86207    -4.77766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.19385   -39.88422   -34.57881    -8.44904    -1.88581     4.33490
  in kB     -27.13132   -28.33208   -24.56334    -6.00184    -1.33960     3.07933
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.04 kB
  Total+kin.    -9.986      -5.502      -8.621     -10.577      -0.889       4.781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.74432236 eV

  energy  without entropy=    -1438.68522454  energy(sigma->0) =    -1438.72462308
 
 d Force =-0.1498022E+00[-0.281E+00,-0.184E-01]  d Energy =-0.1505192E+00 0.717E-03
 d Force =-0.1361964E+02[-0.155E+02,-0.117E+02]  d Ewald  =-0.1362015E+02 0.510E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.744322  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.345635 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5248: real time    0.6043
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4630.64       4586.77

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4999: real time   15.8782


--------------------------------------- Iteration   1110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0764
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7736: real time    3.7740
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9004: real time    3.9408

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1717124E+00  (-0.5624082E-02)
 number of electron     896.0000383 magnetization 
 augmentation part      199.6469902 magnetization 

  free energy =  -0.143857259700E+04  energy without entropy=  -0.143851899383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6648: real time    3.6651
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8250

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8907054E-02  (-0.9628629E-02)
 number of electron     896.0000383 magnetization 
 augmentation part      199.6483329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.2604  2.1278  2.1278  1.6642  1.4302  1.4302  1.4017  1.2451  1.1249  1.1249
  0.8440  0.8440  0.8605  0.8605  0.6463  0.6463  0.4802  0.4802  0.5447  0.5447
  0.5494  0.5494  0.3259  0.3259  0.4204  0.4204  0.4695  0.4314  0.4314  0.3084
  0.3084  0.3646  0.3646  0.3344  0.3678  0.3678

  free energy =  -0.143858150406E+04  energy without entropy=  -0.143852771895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0818
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5055: real time    3.5058
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6497: real time    3.6811

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3529681E-03  (-0.5975408E-03)
 number of electron     896.0000383 magnetization 
 augmentation part      199.6454910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.2653  2.1254  2.1254  1.7785  1.4333  1.4333  1.3906  1.2096  1.2096  1.2071
  0.8500  0.8500  0.8477  0.8477  0.6786  0.6430  0.6430  0.5440  0.5440  0.5596
  0.5596  0.4418  0.4418  0.3287  0.3287  0.2724  0.4139  0.4139  0.4254  0.4254
  0.3309  0.3309  0.3527  0.3527  0.4101  0.3889  0.3889

  free energy =  -0.143858185702E+04  energy without entropy=  -0.143852824789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0737
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3183: real time    2.3186
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3908: real time    2.4197

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3345952E-04  (-0.6949508E-04)
 number of electron     896.0000383 magnetization 
 augmentation part      199.6454910 magnetization 

  free energy =  -0.143858189048E+04  energy without entropy=  -0.143852828742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0421: real time    0.0423
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.99814-17271.18632-17002.08715  -251.95132  -512.75664  -139.81996
  Hartree  2530.19914  2506.22617  2693.17589  -199.80607  -413.00572  -152.93427
  E(xc)   -3989.95961 -3989.86746 -3988.69071     2.32548    -0.60558     0.68360
  Local    2391.97278  2465.14426  2014.63638   450.14928   922.65166   303.06827
  n-local -2678.87081 -2678.87081 -2678.87081     0.00000     0.00000     0.00000
  augment  1409.54941  1409.54941  1409.54941     0.00000     0.00000     0.00000
  Kinetic 10498.64671 10495.39724 10493.97121    -9.25037     2.32654    -5.67800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.09200   -39.23899   -33.94725    -8.53300    -1.38975     5.31964
  in kB     -27.05896   -27.87374   -24.11471    -6.06149    -0.98722     3.77885
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.71 kB
  Total+kin.   -10.055      -4.886      -8.198     -10.730      -0.441       5.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.58189048 eV

  energy  without entropy=    -1438.52828742  energy(sigma->0) =    -1438.56402280
 
 d Force =-0.1620644E+00[-0.293E+00,-0.313E-01]  d Energy =-0.1624319E+00 0.367E-03
 d Force =-0.1352277E+02[-0.154E+02,-0.117E+02]  d Ewald  =-0.1352293E+02 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1490


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.581890  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.183203 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5235: real time    0.6326
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36881.16 KBytes
  max/ min on nodes  :       4631.34       4588.31

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6821: real time   16.0398


--------------------------------------- Iteration   1111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0618
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7579: real time    3.7583
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8837: real time    3.9099

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1793087E+00  (-0.4613137E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6626931 magnetization 

  free energy =  -0.143840254827E+04  energy without entropy=  -0.143835331176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0710
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6351: real time    3.6354
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.8001

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8185823E-02  (-0.8896034E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6605908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2708  2.1265  2.1265  1.8539  1.4680  1.3761  1.3761  1.3132  1.3132  1.1895
  0.9251  0.9251  0.8121  0.8121  0.8234  0.8234  0.6569  0.6569  0.5392  0.5392
  0.4702  0.4702  0.5546  0.5546  0.4332  0.4332  0.2710  0.3388  0.3388  0.3135
  0.3135  0.3730  0.3730  0.3943  0.3943  0.4152  0.4152  0.3358  0.3780

  free energy =  -0.143841073410E+04  energy without entropy=  -0.143836162911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0630
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4374: real time    3.4376
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5651: real time    3.5953

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3031848E-03  (-0.5130556E-03)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6592253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.3309  2.1396  2.1396  1.8764  1.3363  1.3363  1.4071  1.2875  1.0073  0.9515
  0.9515  0.7748  0.7748  0.8088  0.8088  0.5870  0.5870  0.4424  0.4424  0.6361
  0.4945  0.4945  0.2774  0.3614  0.3614  0.4762  0.3285  0.3285  0.3921  0.3921
  0.3505  0.3505  0.4153  0.3827  0.3827

  free energy =  -0.143841103728E+04  energy without entropy=  -0.143836178790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0630
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3021: real time    2.3023
       DOS:  cpu time    0.0018: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    2.3653: real time    2.3993

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3780198E-04  (-0.6338126E-04)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6592253 magnetization 

  free energy =  -0.143841107508E+04  energy without entropy=  -0.143836186729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0709: real time    0.0709
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5545: real time    0.5548
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.80380-17266.18497-17002.99253  -241.09386  -508.32176  -143.81817
  Hartree  2537.11851  2512.61738  2692.84858  -194.24679  -410.23923  -158.24813
  E(xc)   -3990.01081 -3990.07624 -3988.84514     2.22941    -0.65152     0.70729
  Local    2376.64513  2454.60801  2016.72100   434.48583   915.52525   314.16245
  n-local -2680.14875 -2680.14875 -2680.14875     0.00000     0.00000     0.00000
  augment  1409.45980  1409.45980  1409.45980     0.00000     0.00000     0.00000
  Kinetic 10499.27643 10496.56247 10495.20659    -9.96299     2.82563    -6.49541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.09498   -38.79378   -33.38193    -8.58839    -0.86164     6.30804
  in kB     -27.06108   -27.55748   -23.71313    -6.10084    -0.61207     4.48096
  external pressure =      -26.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.48 kB
  Total+kin.   -10.212      -4.433      -7.786     -10.835       0.045       5.707


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.41107508 eV

  energy  without entropy=    -1438.36186729  energy(sigma->0) =    -1438.39467249
 
 d Force =-0.1704308E+00[-0.300E+00,-0.405E-01]  d Energy =-0.1708154E+00 0.385E-03
 d Force =-0.1329039E+02[-0.151E+02,-0.115E+02]  d Ewald  =-0.1329020E+02-0.191E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1264


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.411075  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.012388 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5316: real time    0.6176
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36882.84 KBytes
  max/ min on nodes  :       4628.25       4588.59

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5320: real time   15.9362


--------------------------------------- Iteration   1112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0792
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7557: real time    3.7560
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8813: real time    3.9246

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1848176E+00  (-0.4684398E-02)
 number of electron     896.0000342 magnetization 
 augmentation part      199.6698806 magnetization 

  free energy =  -0.143822621964E+04  energy without entropy=  -0.143817940136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0763
    SETDIJ:  cpu time    0.0248: real time    0.0255
     EDDAV:  cpu time    3.6404: real time    3.6407
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7778: real time    3.8118

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8248526E-02  (-0.8857479E-02)
 number of electron     896.0000342 magnetization 
 augmentation part      199.6677828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.2533  2.2533  2.1584  1.9583  1.4425  1.4425  1.4494  1.2343  0.9926  0.9926
  1.0024  0.8183  0.8183  0.8780  0.8780  0.6659  0.6659  0.5562  0.5562  0.4394
  0.4394  0.6367  0.4376  0.4376  0.3125  0.3125  0.3098  0.3098  0.3569  0.3569
  0.4426  0.4426  0.3528  0.3528  0.3929  0.3929  0.4148

  free energy =  -0.143823446816E+04  energy without entropy=  -0.143818757838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0891
    SETDIJ:  cpu time    0.0249: real time    0.0268
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5833: real time    3.6214

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2968565E-03  (-0.5115047E-03)
 number of electron     896.0000342 magnetization 
 augmentation part      199.6690404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2579  2.2579  2.1419  1.9218  1.4662  1.4662  1.4493  1.2547  1.0198  1.0198
  0.9870  0.9476  0.9476  0.8190  0.8190  0.6884  0.6884  0.5685  0.5685  0.4392
  0.4392  0.6372  0.4439  0.4439  0.3070  0.3070  0.4182  0.4182  0.4348  0.4026
  0.4026  0.3553  0.3553  0.3022  0.3329  0.3329  0.3945  0.3752

  free energy =  -0.143823476502E+04  energy without entropy=  -0.143818805871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0969
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2059: real time    2.2062
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2980: real time    2.3307

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1024531E-04  (-0.5692753E-04)
 number of electron     896.0000342 magnetization 
 augmentation part      199.6690404 magnetization 

  free energy =  -0.143823477527E+04  energy without entropy=  -0.143818797353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.31368-17260.97669-17004.75077  -230.05617  -502.33374  -148.14650
  Hartree  2544.18035  2519.57167  2691.42630  -188.10193  -406.76094  -163.45954
  E(xc)   -3990.06500 -3990.27365 -3989.00994     2.13645    -0.67579     0.71064
  Local    2360.84469  2443.23205  2020.64818   417.97637   906.15509   325.41453
  n-local -2681.42131 -2681.42131 -2681.42131     0.00000     0.00000     0.00000
  augment  1409.36066  1409.36066  1409.36066     0.00000     0.00000     0.00000
  Kinetic 10499.89031 10497.66849 10496.58594   -10.63627     3.33843    -7.23309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.15544   -38.47027   -32.79241    -8.68156    -0.27694     7.28603
  in kB     -27.10403   -27.32767   -23.29435    -6.16702    -0.19673     5.17569
  external pressure =      -25.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.28 kB
  Total+kin.   -10.421      -4.088      -7.320     -10.938       0.584       6.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23477527 eV

  energy  without entropy=    -1438.18797353  energy(sigma->0) =    -1438.21917469
 
 d Force =-0.1756765E+00[-0.306E+00,-0.458E-01]  d Energy =-0.1762998E+00 0.623E-03
 d Force =-0.1294094E+02[-0.148E+02,-0.111E+02]  d Ewald  =-0.1294035E+02-0.581E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.234775  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.836088 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5303: real time    0.6838
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36879.47 KBytes
  max/ min on nodes  :       4628.11       4586.06

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4722: real time   15.8722


--------------------------------------- Iteration   1113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7600: real time    3.7605
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8858: real time    3.9191

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1889875E+00  (-0.5300986E-02)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6801634 magnetization 

  free energy =  -0.143804577748E+04  energy without entropy=  -0.143799870597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0770
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6328: real time    3.6349
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7793: real time    3.8068

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9008179E-02  (-0.9578179E-02)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6798197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.2209  2.2209  2.0556  1.8542  1.8542  1.4675  1.4675  1.1994  1.1994  0.8821
  0.8821  0.7413  0.7413  0.5336  0.5336  0.6523  0.6523  0.5796  0.5796  0.5373
  0.5373  0.4533  0.4533  0.3494  0.3494  0.3781  0.3781  0.4423  0.3126  0.3156
  0.3367  0.3367  0.4017  0.3763  0.3763

  free energy =  -0.143805478566E+04  energy without entropy=  -0.143800765511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0735
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5433: real time    3.5438
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6875: real time    3.7116

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3953332E-03  (-0.5687964E-03)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6805546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.2224  2.2224  2.0601  1.8940  1.8940  1.4047  1.4047  1.2729  1.2729  0.8783
  0.8783  0.7290  0.7290  0.6987  0.6987  0.5400  0.5400  0.6029  0.6029  0.5518
  0.5518  0.5219  0.3780  0.3780  0.4477  0.4477  0.3421  0.3421  0.3030  0.3257
  0.3257  0.3278  0.3689  0.3689  0.4039  0.4039

  free energy =  -0.143805518099E+04  energy without entropy=  -0.143800826780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0318: real time    0.3053
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2890: real time    2.2893
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3483: real time    2.6226

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1727081E-04  (-0.6929714E-04)
 number of electron     896.0000457 magnetization 
 augmentation part      199.6805546 magnetization 

  free energy =  -0.143805519827E+04  energy without entropy=  -0.143800830220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5575: real time    0.5579
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.53817-17255.65602-17007.35279  -218.88139  -494.81038  -152.73642
  Hartree  2551.29349  2526.49008  2689.66809  -181.68190  -402.00648  -168.82724
  E(xc)   -3990.12058 -3990.45420 -3989.17495     2.03899    -0.68087     0.69214
  Local    2344.72542  2431.75986  2025.69608   400.94283   893.94737   336.97674
  n-local -2682.66115 -2682.66115 -2682.66115     0.00000     0.00000     0.00000
  augment  1409.27924  1409.27924  1409.27924     0.00000     0.00000     0.00000
  Kinetic 10500.49093 10498.65851 10498.03430   -11.22496     3.86564    -7.89162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.16231   -38.21516   -32.14267    -8.80643     0.31528     8.21359
  in kB     -27.10891   -27.14646   -22.83281    -6.25572     0.22396     5.83459
  external pressure =      -25.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.06 kB
  Total+kin.   -10.601      -3.815      -6.778     -11.037       1.138       6.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.05519827 eV

  energy  without entropy=    -1438.00830220  energy(sigma->0) =    -1438.03956624
 
 d Force =-0.1789415E+00[-0.309E+00,-0.490E-01]  d Energy =-0.1795770E+00 0.636E-03
 d Force =-0.1249548E+02[-0.143E+02,-0.107E+02]  d Ewald  =-0.1249452E+02-0.961E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.055198  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.656511 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5278: real time    0.6227
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36879.19 KBytes
  max/ min on nodes  :       4626.56       4587.75

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6430: real time   16.2027


--------------------------------------- Iteration   1114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.1112
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8412: real time    3.8416
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9690: real time    4.0429

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1918162E+00  (-0.6579787E-02)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6923518 magnetization 

  free energy =  -0.143786336479E+04  energy without entropy=  -0.143781358095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0793
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6167: real time    3.6179
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7465: real time    3.7942

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1014459E-01  (-0.1076461E-01)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6922364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.2175  2.2175  2.1326  1.9124  1.9124  1.3986  1.3986  1.3008  1.3008  0.9221
  0.9221  0.8016  0.8016  0.7376  0.7376  0.6879  0.6879  0.6471  0.5642  0.5642
  0.4680  0.4680  0.4478  0.4478  0.3144  0.3144  0.3424  0.3424  0.4610  0.3865
  0.3865  0.4120  0.4120  0.3738  0.3738  0.3010  0.3157  0.3157

  free energy =  -0.143787350938E+04  energy without entropy=  -0.143782360468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0740
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4377: real time    3.4380
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5672: real time    3.6072

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3833239E-03  (-0.5976436E-03)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6910616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.2414  2.2414  2.1576  1.8871  1.8871  1.4410  1.4410  1.2799  1.2799  0.9742
  0.9742  0.8140  0.8140  0.8154  0.8154  0.4695  0.4695  0.6708  0.6708  0.5640
  0.5640  0.6666  0.3102  0.3102  0.3501  0.3501  0.4478  0.4478  0.3975  0.3975
  0.4495  0.4347  0.4347  0.3060  0.3232  0.3232  0.3788  0.3788  0.3701

  free energy =  -0.143787389270E+04  energy without entropy=  -0.143782415154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0692: real time    0.0949
    SETDIJ:  cpu time    0.0255: real time    0.0298
     EDDAV:  cpu time    2.3124: real time    2.3129
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4088: real time    2.4393

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5205904E-04  (-0.6754483E-04)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6910616 magnetization 

  free energy =  -0.143787394476E+04  energy without entropy=  -0.143782414893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0630: real time    0.0652
    FORHAR:  cpu time    0.0410: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.49397-17250.30406-17010.77538  -207.60544  -485.79582  -157.52038
  Hartree  2558.10296  2533.81365  2687.35946  -175.12399  -396.32358  -174.01802
  E(xc)   -3990.17224 -3990.61183 -3989.33549     1.93963    -0.67090     0.65950
  Local    2328.67355  2419.84733  2032.03291   383.58955   879.28819   348.42106
  n-local -2683.81699 -2683.81699 -2683.81699     0.00000     0.00000     0.00000
  augment  1409.21816  1409.21816  1409.21816     0.00000     0.00000     0.00000
  Kinetic 10501.05419 10499.48740 10499.52623   -11.70588     4.41468    -8.50886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.06584   -37.99782   -31.42259    -8.90612     0.91257     9.03329
  in kB     -27.04038   -26.99207   -22.32129    -6.32654     0.64825     6.41687
  external pressure =      -25.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.82 kB
  Total+kin.   -10.714      -3.593      -6.154     -11.091       1.703       6.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87394476 eV

  energy  without entropy=    -1437.82414893  energy(sigma->0) =    -1437.85734615
 
 d Force =-0.1807822E+00[-0.311E+00,-0.505E-01]  d Energy =-0.1812535E+00 0.471E-03
 d Force =-0.1197483E+02[-0.138E+02,-0.101E+02]  d Ewald  =-0.1197352E+02-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1807


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.873945  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.475257 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5287: real time    0.6384
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4630.08       4584.38

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6553: real time   16.1226


--------------------------------------- Iteration   1115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0926
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8242: real time    3.8246
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9529: real time    4.0073

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1905234E+00  (-0.5848197E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7026768 magnetization 

  free energy =  -0.143768336930E+04  energy without entropy=  -0.143762841178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0658
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6313: real time    3.6317
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7694: real time    3.7928

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9174364E-02  (-0.9726489E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7019652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.3273  2.0162  2.0162  1.7851  1.5505  1.5505  1.5904  1.1153  1.1153  1.1294
  0.8690  0.8690  0.7420  0.7420  0.6656  0.6656  0.5371  0.5371  0.4592  0.4592
  0.5418  0.5008  0.4047  0.4047  0.3587  0.3587  0.3016  0.3016  0.3599  0.3599
  0.3420  0.3420  0.4420  0.4043  0.4043  0.3806

  free energy =  -0.143769254366E+04  energy without entropy=  -0.143763760252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0650
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3919: real time    3.3922
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5293: real time    3.5523

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3924834E-03  (-0.5206670E-03)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7014660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.3271  2.0604  2.0604  1.8176  1.6256  1.5380  1.5380  1.1089  1.1089  1.1190
  0.8683  0.8683  0.7007  0.7007  0.7471  0.7471  0.6025  0.6025  0.4482  0.4482
  0.4811  0.4811  0.3918  0.3918  0.5258  0.3340  0.3340  0.4815  0.2910  0.3089
  0.3683  0.3683  0.3492  0.3492  0.4086  0.4086  0.3847

  free energy =  -0.143769293615E+04  energy without entropy=  -0.143763821298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2151: real time    2.2154
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2770: real time    2.3078

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2951020E-04  (-0.5582537E-04)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7014660 magnetization 

  free energy =  -0.143769296566E+04  energy without entropy=  -0.143763814801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5627: real time    0.5631
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.20568-17244.98660-17014.98140  -196.25705  -475.36099  -162.43371
  Hartree  2565.27436  2540.93027  2684.19132  -168.20248  -389.60166  -179.24487
  E(xc)   -3990.22318 -3990.74821 -3989.48846     1.84109    -0.63775     0.61355
  Local    2311.95469  2408.10310  2039.88076   365.70258   862.20493   359.90123
  n-local -2684.84591 -2684.84591 -2684.84591     0.00000     0.00000     0.00000
  augment  1409.17767  1409.17767  1409.17767     0.00000     0.00000     0.00000
  Kinetic 10501.60673 10500.13917 10501.02711   -12.07323     4.94455    -9.10154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.89279   -37.86198   -30.67039    -8.98909     1.54909     9.73464
  in kB     -26.91746   -26.89556   -21.78696    -6.38548     1.10041     6.91508
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.57 kB
  Total+kin.   -10.774      -3.454      -5.480     -11.110       2.299       6.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.69296566 eV

  energy  without entropy=    -1437.63814801  energy(sigma->0) =    -1437.67469311
 
 d Force =-0.1805392E+00[-0.310E+00,-0.510E-01]  d Energy =-0.1809791E+00 0.440E-03
 d Force =-0.1140140E+02[-0.132E+02,-0.956E+01]  d Ewald  =-0.1139977E+02-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.692966  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.294278 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5285: real time    0.6392
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4627.83       4588.17

    ORTHCH:  cpu time    0.2571: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4721: real time   15.8283


--------------------------------------- Iteration   1116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0727
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8177: real time    3.8180
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9453: real time    3.9815

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1870011E+00  (-0.4756644E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.7121853 magnetization 

  free energy =  -0.143750593504E+04  energy without entropy=  -0.143744467040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0777
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6100: real time    3.6104
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7386: real time    3.7830

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8143080E-02  (-0.8667513E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.7098460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.3270  2.0355  2.0355  1.7343  1.6490  1.6490  1.5279  1.1473  1.1473  1.1048
  0.8645  0.8645  0.8096  0.8096  0.7723  0.7723  0.6613  0.6613  0.4629  0.4629
  0.5300  0.5300  0.5149  0.5149  0.2846  0.2846  0.4014  0.4014  0.3562  0.3562
  0.3033  0.3455  0.3455  0.4204  0.4204  0.3851  0.3851  0.3891  0.3891

  free energy =  -0.143751407812E+04  energy without entropy=  -0.143745284608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0722
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4440: real time    3.4445
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5739: real time    3.6103

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3666757E-03  (-0.4635114E-03)
 number of electron     896.0000153 magnetization 
 augmentation part      199.7106420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.2860  2.2860  2.0823  1.6733  1.6733  1.3881  1.3881  0.9148  0.9148  0.9302
  0.9302  0.6734  0.6734  0.7279  0.7279  0.6786  0.6786  0.5004  0.5004  0.6262
  0.5186  0.5186  0.2859  0.2859  0.2656  0.2656  0.3949  0.3949  0.3611  0.3611
  0.4156  0.4156  0.3820  0.3820  0.4105

  free energy =  -0.143751444480E+04  energy without entropy=  -0.143745315597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0771
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.1767: real time    2.1773
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2550: real time    2.2808

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4021743E-04  (-0.4872275E-04)
 number of electron     896.0000153 magnetization 
 augmentation part      199.7106420 magnetization 

  free energy =  -0.143751448502E+04  energy without entropy=  -0.143745328851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.70573-17239.75055-17019.92312  -184.85628  -463.60050  -167.41440
  Hartree  2572.26945  2548.16077  2680.45617  -161.14314  -381.92117  -184.20812
  E(xc)   -3990.27503 -3990.86525 -3989.62968     1.73856    -0.58508     0.56004
  Local    2295.13631  2396.24019  2048.88271   347.52115   842.85891   371.03184
  n-local -2685.76017 -2685.76017 -2685.76017     0.00000     0.00000     0.00000
  augment  1409.14516  1409.14516  1409.14516     0.00000     0.00000     0.00000
  Kinetic 10502.16609 10500.62934 10502.47729   -12.28463     5.44811    -9.69012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.65540   -37.83199   -29.98312    -9.02434     2.20028    10.27924
  in kB     -26.74882   -26.87426   -21.29876    -6.41052     1.56298     7.30195
  external pressure =      -24.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.34 kB
  Total+kin.   -10.787      -3.414      -4.827     -11.073       2.905       7.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.51448502 eV

  energy  without entropy=    -1437.45328851  energy(sigma->0) =    -1437.49408618
 
 d Force =-0.1778779E+00[-0.307E+00,-0.484E-01]  d Energy =-0.1784806E+00 0.603E-03
 d Force =-0.1079625E+02[-0.126E+02,-0.894E+01]  d Ewald  =-0.1079434E+02-0.191E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.514485  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.115798 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5318: real time    0.6137
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4626.00       4587.89

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4713: real time   15.8130


--------------------------------------- Iteration   1117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0761
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8334: real time    3.8337
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9627: real time    4.0007

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1823447E+00  (-0.5869887E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7191671 magnetization 

  free energy =  -0.143733210006E+04  energy without entropy=  -0.143726396817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0739
    SETDIJ:  cpu time    0.0255: real time    0.0267
     EDDAV:  cpu time    3.6319: real time    3.6322
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7713: real time    3.8015

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8970687E-02  (-0.9507280E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7177250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.3047  2.2487  2.0729  1.6713  1.6713  1.3698  1.3042  1.1631  0.9960  0.9960
  0.7380  0.7380  0.8815  0.7356  0.7356  0.7181  0.7181  0.5112  0.5112  0.5844
  0.5844  0.5037  0.5037  0.2545  0.3519  0.3519  0.3844  0.3844  0.2789  0.3461
  0.3461  0.3035  0.4264  0.4264  0.3840  0.4196  0.4196

  free energy =  -0.143734107075E+04  energy without entropy=  -0.143727317893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0760
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4657: real time    3.4662
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5949: real time    3.6356

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3863732E-03  (-0.5178074E-03)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7178367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2761  2.2761  2.0460  1.6466  1.6466  1.5773  1.1582  1.1582  1.0716  1.0716
  0.7375  0.7375  0.8854  0.7574  0.7574  0.7182  0.7182  0.6424  0.6424  0.5252
  0.5252  0.5599  0.2203  0.4512  0.4512  0.3625  0.3625  0.3460  0.3460  0.2849
  0.3262  0.3951  0.3951  0.4297  0.4297  0.3576  0.3838  0.3838

  free energy =  -0.143734145712E+04  energy without entropy=  -0.143727335238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0809
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2452: real time    2.2454
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3091: real time    2.3542

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3686917E-04  (-0.5277999E-04)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7178367 magnetization 

  free energy =  -0.143734149399E+04  energy without entropy=  -0.143727335573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5581: real time    0.5588
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.03644-17234.62276-17025.54387  -173.41476  -450.63067  -172.40498
  Hartree  2579.16711  2555.51280  2676.07393  -153.92024  -373.52925  -188.99177
  E(xc)   -3990.32204 -3990.96190 -3989.75862     1.63408    -0.51135     0.50278
  Local    2278.18420  2384.25162  2059.07716   329.03000   821.63977   381.80470
  n-local -2686.53275 -2686.53275 -2686.53275     0.00000     0.00000     0.00000
  augment  1409.13002  1409.13002  1409.13002     0.00000     0.00000     0.00000
  Kinetic 10502.69507 10500.95120 10503.86043   -12.32542     5.88218   -10.28586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.34632   -37.90325   -29.32518    -8.99635     2.85067    10.62488
  in kB     -26.52926   -26.92489   -20.83138    -6.39063     2.02500     7.54747
  external pressure =      -24.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.13 kB
  Total+kin.   -10.745      -3.471      -4.173     -10.971       3.508       7.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.34149399 eV

  energy  without entropy=    -1437.27335573  energy(sigma->0) =    -1437.31878124
 
 d Force =-0.1727208E+00[-0.301E+00,-0.440E-01]  d Energy =-0.1729910E+00 0.270E-03
 d Force =-0.1017838E+02[-0.120E+02,-0.831E+01]  d Ewald  =-0.1017625E+02-0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.341494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.942807 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5466: real time    0.6693
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4629.66       4584.80

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6126: real time   15.9870


--------------------------------------- Iteration   1118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8466: real time    3.8470
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9762: real time    4.0098

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1731145E+00  (-0.6333285E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7248478 magnetization 

  free energy =  -0.143716834263E+04  energy without entropy=  -0.143709393772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0660: real time    0.1071
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.5860: real time    3.5864
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7458: real time    3.7902

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8503030E-02  (-0.9124942E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7247813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.2686  2.2686  2.0461  1.6512  1.5971  1.5971  1.1862  0.8857  0.8857  0.9202
  0.9202  0.8156  0.8156  0.6904  0.6904  0.7099  0.6200  0.6200  0.4514  0.4514
  0.2267  0.5834  0.2983  0.2983  0.3700  0.3700  0.3645  0.3645  0.4524  0.4524
  0.4275  0.4275  0.4545  0.3733  0.4111

  free energy =  -0.143717684566E+04  energy without entropy=  -0.143710230436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1204
    SETDIJ:  cpu time    0.0255: real time    0.0269
     EDDAV:  cpu time    3.4801: real time    3.4804
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6530: real time    3.6978

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3975026E-03  (-0.5262252E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7243813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.2710  2.2710  2.0475  1.6359  1.6095  1.6095  1.1865  0.9365  0.9365  0.9384
  0.9384  0.7985  0.7985  0.7050  0.7050  0.6643  0.6643  0.6155  0.6155  0.4333
  0.4333  0.2374  0.3720  0.3720  0.2977  0.2977  0.4928  0.4928  0.3794  0.3794
  0.4383  0.4383  0.3726  0.4289  0.4169  0.4169

  free energy =  -0.143717724316E+04  energy without entropy=  -0.143710286538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0746
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2803: real time    2.2805
       DOS:  cpu time    0.0023: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time    2.3537: real time    2.3938

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1139035E-04  (-0.6561965E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7243813 magnetization 

  free energy =  -0.143717725455E+04  energy without entropy=  -0.143710274099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.24806-17229.60891-17031.78206  -161.93695  -436.58834  -177.35173
  Hartree  2586.08429  2562.81951  2671.36862  -146.60687  -364.37429  -193.40974
  E(xc)   -3990.37162 -3991.04633 -3989.87502     1.52994    -0.42104     0.44909
  Local    2261.03596  2372.35030  2070.08372   310.33530   798.60749   391.97605
  n-local -2687.12414 -2687.12414 -2687.12414     0.00000     0.00000     0.00000
  augment  1409.12562  1409.12562  1409.12562     0.00000     0.00000     0.00000
  Kinetic 10503.17614 10501.10512 10505.10212   -12.18542     6.23794   -10.88118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.95329   -38.01033   -28.73263    -8.86400     3.46176    10.78249
  in kB     -26.25007   -27.00095   -20.41046    -6.29662     2.45909     7.65943
  external pressure =      -24.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.92 kB
  Total+kin.   -10.637      -3.575      -3.547     -10.776       4.076       6.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.17725455 eV

  energy  without entropy=    -1437.10274099  energy(sigma->0) =    -1437.15241670
 
 d Force =-0.1641112E+00[-0.292E+00,-0.365E-01]  d Energy =-0.1642394E+00 0.128E-03
 d Force =-0.9566600E+01[-0.115E+02,-0.767E+01]  d Ewald  =-0.9564282E+01-0.232E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1461


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.177255  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.778567 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5407: real time    0.7535
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4627.12       4589.44

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6951: real time   16.2037


--------------------------------------- Iteration   1119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0730
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8160: real time    3.8163
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9468: real time    3.9793

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1604458E+00  (-0.5543214E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.7296244 magnetization 

  free energy =  -0.143701679740E+04  energy without entropy=  -0.143693708776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5868: real time    3.5871
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7165: real time    3.7496

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7911577E-02  (-0.8493190E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.7272239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.2720  2.2720  2.0558  1.6566  1.6566  1.6676  1.1606  1.1606  1.0945  0.9298
  0.9298  0.8988  0.8988  0.7891  0.7891  0.6667  0.6667  0.6531  0.6531  0.2020
  0.4570  0.4570  0.2829  0.2829  0.3667  0.3667  0.5224  0.5224  0.4553  0.4553
  0.4584  0.4584  0.3857  0.3857  0.3773  0.3773  0.4242  0.3542

  free energy =  -0.143702470898E+04  energy without entropy=  -0.143694523088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0701
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4763: real time    3.4766
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6078: real time    3.6418

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3589158E-03  (-0.4928836E-03)
 number of electron     896.0000074 magnetization 
 augmentation part      199.7283792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.3264  2.2466  2.0952  1.6716  1.6716  1.7093  1.1701  1.1701  1.0704  0.9985
  0.9985  0.9477  0.9477  0.7774  0.7774  0.6983  0.6983  0.6303  0.6303  0.6424
  0.2013  0.4567  0.4567  0.2594  0.2594  0.3749  0.3749  0.4755  0.4755  0.5030
  0.4153  0.4153  0.3832  0.3832  0.3501  0.4616  0.4268  0.4268  0.4092

  free energy =  -0.143702506789E+04  energy without entropy=  -0.143694562443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0938
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2105: real time    2.2107
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2743: real time    2.3333

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2969705E-04  (-0.5968715E-04)
 number of electron     896.0000074 magnetization 
 augmentation part      199.7283792 magnetization 

  free energy =  -0.143702509759E+04  energy without entropy=  -0.143694571378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.39843-17224.69393-17038.57118  -150.42117  -421.62601  -182.20338
  Hartree  2593.16271  2569.78338  2666.12211  -139.36372  -354.42497  -197.46130
  E(xc)   -3990.42084 -3991.11750 -3989.97891     1.42616    -0.31472     0.39924
  Local    2243.56687  2360.78034  2081.98582   291.58007   773.89475   401.47541
  n-local -2687.51954 -2687.51954 -2687.51954     0.00000     0.00000     0.00000
  augment  1409.12004  1409.12004  1409.12004     0.00000     0.00000     0.00000
  Kinetic 10503.62879 10501.11864 10506.20709   -11.85020     6.50617   -11.45014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.49188   -38.16005   -28.26604    -8.62886     4.03522    10.75984
  in kB     -25.92231   -27.10731   -20.07902    -6.12958     2.86645     7.64334
  external pressure =      -24.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.73 kB
  Total+kin.   -10.471      -3.731      -2.997     -10.493       4.606       6.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02509759 eV

  energy  without entropy=    -1436.94571378  energy(sigma->0) =    -1436.99863632
 
 d Force =-0.1518802E+00[-0.278E+00,-0.253E-01]  d Energy =-0.1521570E+00 0.277E-03
 d Force =-0.8978009E+01[-0.109E+02,-0.706E+01]  d Ewald  =-0.8975573E+01-0.244E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1493


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.025098  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.626410 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5462: real time    0.6320
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4631.77       4588.45

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5376: real time   15.9574


--------------------------------------- Iteration   1120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1259
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8710: real time    3.8713
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    4.0010: real time    4.0877

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1455859E+00  (-0.5684916E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.7310408 magnetization 

  free energy =  -0.143687948199E+04  energy without entropy=  -0.143679726875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1047
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6139: real time    3.6142
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7444: real time    3.8126

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8370016E-02  (-0.8930162E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.7306189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.3183  2.0543  1.8425  1.8425  1.7055  1.3459  1.3459  1.0964  1.0964  1.0033
  1.0033  0.9948  0.7478  0.7478  0.6519  0.6519  0.6028  0.6028  0.4693  0.4693
  0.2177  0.2669  0.2669  0.5041  0.5041  0.4541  0.4541  0.3620  0.3620  0.3378
  0.3550  0.3550  0.4242  0.4242  0.4086  0.4086

  free energy =  -0.143688785201E+04  energy without entropy=  -0.143680550692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0815
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4741: real time    3.4747
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6178: real time    3.6502

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3697386E-03  (-0.5140241E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.7305493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.3138  2.0364  1.9100  1.9100  1.7012  1.3487  1.3487  1.1066  1.1066  1.0531
  1.0531  0.9951  0.7324  0.7324  0.6645  0.6645  0.5713  0.5713  0.4813  0.4813
  0.2194  0.5317  0.5317  0.2744  0.2744  0.3527  0.3527  0.3455  0.3455  0.3354
  0.4916  0.4019  0.4019  0.4337  0.4337  0.4213  0.4213

  free energy =  -0.143688822175E+04  energy without entropy=  -0.143680586200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0403
     EDDAV:  cpu time    2.1945: real time    2.1947
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2573: real time    2.3087

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3360012E-04  (-0.5768254E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.7305493 magnetization 

  free energy =  -0.143688825535E+04  energy without entropy=  -0.143680586052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.55207-17219.84425-17045.83863  -138.86096  -405.91147  -186.90925
  Hartree  2600.12766  2576.76484  2660.18939  -132.16632  -343.89669  -200.90016
  E(xc)   -3990.46142 -3991.17351 -3990.06700     1.31928    -0.19344     0.35646
  Local    2226.10133  2349.16146  2094.86532   272.72096   747.88794   409.94137
  n-local -2687.73913 -2687.73913 -2687.73913     0.00000     0.00000     0.00000
  augment  1409.13663  1409.13663  1409.13663     0.00000     0.00000     0.00000
  Kinetic 10504.03725 10501.04013 10507.18272   -11.32129     6.67207   -11.97328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.98122   -38.28529   -27.90217    -8.30833     4.55842    10.51513
  in kB     -25.55955   -27.19627   -19.82054    -5.90189     3.23811     7.46951
  external pressure =      -24.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.55 kB
  Total+kin.   -10.259      -3.889      -2.509     -10.135       5.088       6.253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.88825535 eV

  energy  without entropy=    -1436.80586052  energy(sigma->0) =    -1436.86079041
 
 d Force =-0.1363696E+00[-0.262E+00,-0.110E-01]  d Energy =-0.1368422E+00 0.473E-03
 d Force =-0.8430844E+01[-0.104E+02,-0.648E+01]  d Ewald  =-0.8428344E+01-0.250E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0203

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.888255  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.489568 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5426: real time    0.6661
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4634.58       4589.86

    ORTHCH:  cpu time    0.2603: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5915: real time   16.0744


--------------------------------------- Iteration   1121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0898
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8062: real time    3.8065
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9381: real time    3.9911

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1285548E+00  (-0.7682374E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7348335 magnetization 

  free energy =  -0.143675966696E+04  energy without entropy=  -0.143667597311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0778
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5900: real time    3.5902
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0574: real time    0.0576
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7202: real time    3.7610

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9340539E-02  (-0.9931975E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7317741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.3150  1.9854  1.9458  1.9458  1.7824  1.3414  1.3414  1.1074  1.1074  1.0666
  1.0666  0.9568  0.7108  0.7108  0.7435  0.7435  0.6069  0.6069  0.6334  0.6334
  0.4821  0.4821  0.2414  0.2726  0.2726  0.3983  0.3983  0.4771  0.4771  0.3747
  0.3747  0.3377  0.3377  0.3679  0.3679  0.4644  0.4429  0.4150  0.4150

  free energy =  -0.143676900750E+04  energy without entropy=  -0.143668542963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0752
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4978: real time    3.4981
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6421: real time    3.6698

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4493906E-03  (-0.5552974E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7324857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.1701  2.0965  1.9978  1.9978  1.4650  1.2298  1.2298  1.1348  1.1348  1.1341
  0.9439  0.7074  0.7074  0.6450  0.6450  0.6489  0.6489  0.5076  0.5076  0.2512
  0.2512  0.3231  0.3231  0.4695  0.4695  0.4849  0.4849  0.2985  0.3532  0.3532
  0.3508  0.3508  0.4141  0.4141  0.4350

  free energy =  -0.143676945689E+04  energy without entropy=  -0.143668584652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0895
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3599: real time    2.3601
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4235: real time    2.4770

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3449611E-04  (-0.6935556E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7324857 magnetization 

  free energy =  -0.143676949139E+04  energy without entropy=  -0.143668589177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.77972-17215.00973-17053.51130  -127.24773  -389.62342  -191.42054
  Hartree  2607.18924  2583.72221  2654.17872  -124.95329  -332.81523  -204.11745
  E(xc)   -3990.49767 -3991.21601 -3990.13932     1.21633    -0.06057     0.32607
  Local    2208.57968  2337.55319  2108.13149   253.74082   720.78763   417.78335
  n-local -2687.79056 -2687.79056 -2687.79056     0.00000     0.00000     0.00000
  augment  1409.17117  1409.17117  1409.17117     0.00000     0.00000     0.00000
  Kinetic 10504.36963 10500.85242 10507.99449   -10.64093     6.75727   -12.42700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.38971   -38.34879   -27.59678    -7.88479     5.04568    10.14443
  in kB     -25.13937   -27.24138   -19.60360    -5.60103     3.58424     7.20618
  external pressure =      -23.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.35 kB
  Total+kin.    -9.977      -4.019      -2.057      -9.693       5.528       5.840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.76949139 eV

  energy  without entropy=    -1436.68589177  energy(sigma->0) =    -1436.74162485
 
 d Force =-0.1180649E+00[-0.243E+00, 0.654E-02]  d Energy =-0.1187640E+00 0.699E-03
 d Force =-0.7936584E+01[-0.991E+01,-0.596E+01]  d Ewald  =-0.7934055E+01-0.253E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.2038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.769491  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.370804 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5354: real time    0.6760
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4631.06       4585.36

    ORTHCH:  cpu time    0.2603: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6821: real time   16.1925


--------------------------------------- Iteration   1122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1343
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.8751: real time    3.8754
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    4.0021: real time    4.0981

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1096296E+00  (-0.9475035E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7351715 magnetization 

  free energy =  -0.143665982731E+04  energy without entropy=  -0.143657635968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0700
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5578: real time    3.5581
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6948: real time    3.7228

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1024819E-01  (-0.1079828E-01)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7309539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1270  2.1270  2.0379  2.0379  1.4610  1.4610  1.2421  1.2421  1.0597  1.0597
  0.9392  0.9392  0.6653  0.6653  0.7651  0.6612  0.6612  0.5083  0.5083  0.2634
  0.2634  0.5402  0.4910  0.4910  0.3569  0.3569  0.2646  0.4501  0.4501  0.4705
  0.3801  0.3801  0.3426  0.4201  0.4201  0.3952  0.3649

  free energy =  -0.143667007549E+04  energy without entropy=  -0.143658664888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0686
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4703: real time    3.4706
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5998: real time    3.6350

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4852819E-03  (-0.6207065E-03)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7322453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.0892  2.0892  2.1212  2.0441  1.5020  1.5020  1.2216  1.2216  1.0633  1.0633
  0.9556  0.9556  0.6658  0.6658  0.7107  0.7107  0.7513  0.5127  0.5127  0.2499
  0.2499  0.5747  0.5014  0.5014  0.3457  0.3457  0.3822  0.3822  0.4660  0.4660
  0.4676  0.3038  0.4074  0.4074  0.3539  0.3539  0.4173  0.3736

  free energy =  -0.143667056078E+04  energy without entropy=  -0.143658723511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0823
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3844: real time    2.3849
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4481: real time    2.4951

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5010792E-04  (-0.7132702E-04)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7322453 magnetization 

  free energy =  -0.143667061088E+04  energy without entropy=  -0.143658728596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2013: real time    0.2014
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.15440-17210.12345-17061.51587  -115.57331  -372.94996  -195.68826
  Hartree  2614.22627  2590.28066  2647.66864  -117.56798  -321.62582  -206.91190
  E(xc)   -3990.52899 -3991.24803 -3990.19938     1.11691     0.07732     0.31045
  Local    2191.10124  2326.15829  2122.10295   234.48129   693.23856   424.72272
  n-local -2687.64804 -2687.64804 -2687.64804     0.00000     0.00000     0.00000
  augment  1409.22778  1409.22778  1409.22778     0.00000     0.00000     0.00000
  Kinetic 10504.63453 10500.57297 10508.68138    -9.81340     6.77933   -12.81670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.77308   -38.41129   -27.31401    -7.35649     5.51942     9.61632
  in kB     -24.70134   -27.28577   -19.40273    -5.22575     3.92076     6.83103
  external pressure =      -23.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.15 kB
  Total+kin.    -9.663      -4.161      -1.620      -9.167       5.939       5.361


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.67061088 eV

  energy  without entropy=    -1436.58728596  energy(sigma->0) =    -1436.64283591
 
 d Force =-0.9830333E-01[-0.223E+00, 0.260E-01]  d Energy =-0.9888050E-01 0.577E-03
 d Force =-0.7509674E+01[-0.952E+01,-0.550E+01]  d Ewald  =-0.7507154E+01-0.252E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.670611  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.271923 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5436: real time    0.6200
    FEWALD:  cpu time    0.0085: real time    0.0137

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4630.36       4584.52

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7249: real time   16.1251


--------------------------------------- Iteration   1123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0839
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8276: real time    3.8280
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9578: real time    4.0018

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.8788001E-01  (-0.8063970E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.7330912 magnetization 

  free energy =  -0.143658268077E+04  energy without entropy=  -0.143650052646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0884
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6370: real time    3.6373
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8198

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9267166E-02  (-0.9902399E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.7310014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1678  2.1678  1.9174  1.9174  1.3764  1.3764  0.8302  0.8302  1.0947  0.9902
  0.9902  0.8580  0.8580  0.8864  0.8864  0.5685  0.5685  0.4968  0.4968  0.2537
  0.2957  0.2957  0.3720  0.3720  0.5194  0.4934  0.4934  0.4384  0.4384  0.3730
  0.3730  0.4373  0.4173  0.3373  0.3664

  free energy =  -0.143659194794E+04  energy without entropy=  -0.143650988699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0700
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5331: real time    3.5334
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6715: real time    3.6968

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4512513E-03  (-0.5918060E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.7320180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.1746  2.1273  1.9269  1.9269  1.5811  1.2254  1.2254  1.0574  1.0188  1.0188
  0.7829  0.7829  0.8926  0.8926  0.8585  0.6205  0.6205  0.5411  0.5411  0.2516
  0.2932  0.2932  0.4699  0.4699  0.3793  0.3793  0.5242  0.5242  0.3299  0.3299
  0.3794  0.3794  0.4333  0.4333  0.4237  0.4237

  free energy =  -0.143659239919E+04  energy without entropy=  -0.143651031272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0796
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2942: real time    2.2945
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3589: real time    2.4022

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2761681E-04  (-0.7737365E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.7320180 magnetization 

  free energy =  -0.143659242680E+04  energy without entropy=  -0.143651031123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5711: real time    0.5715
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0401: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17089.74895-17205.10756-17069.78097  -103.83219  -356.08494  -199.66389
  Hartree  2621.18667  2596.95491  2641.11095  -110.35857  -310.00719  -209.17370
  E(xc)   -3990.54919 -3991.26298 -3990.25026     1.02623     0.21602     0.30321
  Local    2173.89693  2314.53491  2136.27526   215.32786   665.07001   430.58462
  n-local -2687.37477 -2687.37477 -2687.37477     0.00000     0.00000     0.00000
  augment  1409.31033  1409.31033  1409.31033     0.00000     0.00000     0.00000
  Kinetic 10504.84591 10500.24058 10509.26769    -8.89834     6.76799   -13.10562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.06454   -38.33605   -27.07326    -6.73501     5.96189     8.94462
  in kB     -24.19803   -27.23233   -19.23171    -4.78427     4.23508     6.35388
  external pressure =      -23.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.90 kB
  Total+kin.    -9.270      -4.215      -1.217      -8.570       6.308       4.829


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.59242680 eV

  energy  without entropy=    -1436.51031123  energy(sigma->0) =    -1436.56505494
 
 d Force =-0.7781193E-01[-0.202E+00, 0.461E-01]  d Energy =-0.7818408E-01 0.372E-03
 d Force =-0.7158600E+01[-0.920E+01,-0.512E+01]  d Ewald  =-0.7156138E+01-0.246E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.592427  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.193739 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5411: real time    0.6204
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4630.22       4584.09

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7505: real time   16.1160


--------------------------------------- Iteration   1124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0827
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7858: real time    3.7861
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9145: real time    3.9579

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6672866E-01  (-0.6152166E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.7331710 magnetization 

  free energy =  -0.143652567052E+04  energy without entropy=  -0.143644562953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1457
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5991: real time    3.5995
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7303: real time    3.8410

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8369673E-02  (-0.9027314E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.7294594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2803  2.1945  1.9153  1.9153  1.7729  1.2219  1.2219  1.0882  1.0488  1.0488
  1.0011  1.0011  0.6955  0.6955  0.8697  0.6488  0.6488  0.6103  0.6103  0.5580
  0.5580  0.5087  0.5087  0.4568  0.4568  0.2504  0.3824  0.3824  0.2959  0.2959
  0.3653  0.3653  0.3238  0.4292  0.4292  0.3556  0.3827  0.4115

  free energy =  -0.143653404020E+04  energy without entropy=  -0.143645384952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0920
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4901: real time    3.4904
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6202: real time    3.6779

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4179343E-03  (-0.5274980E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      199.7296791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2796  2.1874  1.8805  1.8805  1.7989  1.3697  1.3697  1.0877  1.0877  1.1150
  1.1150  1.0581  0.6474  0.6474  0.8537  0.8084  0.8084  0.6013  0.6013  0.4986
  0.4986  0.5247  0.5247  0.4633  0.4633  0.3723  0.3723  0.3106  0.3106  0.3009
  0.3009  0.3328  0.3328  0.3527  0.4094  0.4094  0.4444  0.4076  0.4076

  free energy =  -0.143653445813E+04  energy without entropy=  -0.143645441196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0815
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2737: real time    2.2739
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3378: real time    2.3834

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3350434E-04  (-0.6620987E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      199.7296791 magnetization 

  free energy =  -0.143653449164E+04  energy without entropy=  -0.143645441632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0028
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.63528-17199.87541-17078.23774   -92.02465  -339.22409  -203.29735
  Hartree  2627.84461  2603.57619  2634.44973  -103.63837  -298.31556  -210.86873
  E(xc)   -3990.57614 -3991.27776 -3990.30606     0.94407     0.34891     0.31306
  Local    2157.19679  2302.71586  2150.58712   196.60861   636.81527   435.32768
  n-local -2686.97054 -2686.97054 -2686.97054     0.00000     0.00000     0.00000
  augment  1409.37964  1409.37964  1409.37964     0.00000     0.00000     0.00000
  Kinetic 10505.00561 10499.82044 10509.75141    -7.93885     6.75124   -13.31634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.38678   -38.26305   -26.97791    -6.04920     6.37578     8.15832
  in kB     -23.71657   -27.18047   -19.16398    -4.29710     4.52909     5.79533
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -4.70 kB
  Total+kin.    -8.883      -4.276      -0.927      -7.923       6.636       4.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.53449164 eV

  energy  without entropy=    -1436.45441632  energy(sigma->0) =    -1436.50779986
 
 d Force =-0.5758508E-01[-0.182E+00, 0.664E-01]  d Energy =-0.5793517E-01 0.350E-03
 d Force =-0.6891541E+01[-0.896E+01,-0.482E+01]  d Ewald  =-0.6889152E+01-0.239E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1444


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.534492  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.135804 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5461: real time    0.7295
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4631.48       4585.36

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5850: real time   16.1803


--------------------------------------- Iteration   1125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0932
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7913: real time    3.7921
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0020: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.9200: real time    3.9756

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4712842E-01  (-0.5221377E-02)
 number of electron     895.9999747 magnetization 
 augmentation part      199.7289512 magnetization 

  free energy =  -0.143648732971E+04  energy without entropy=  -0.143641018975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0849
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6555: real time    3.6559
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8041: real time    3.8357

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7608922E-02  (-0.8321883E-02)
 number of electron     895.9999747 magnetization 
 augmentation part      199.7284138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.0914  2.0914  1.9882  1.9882  1.5385  1.5385  1.3241  1.3241  0.9403  0.9403
  0.8766  0.8766  0.6603  0.6603  0.5996  0.5996  0.6775  0.6775  0.6031  0.6031
  0.4489  0.4489  0.2897  0.2897  0.4155  0.4155  0.3008  0.3008  0.3749  0.3749
  0.3502  0.3502  0.4638  0.4174  0.4163  0.4163

  free energy =  -0.143649493864E+04  energy without entropy=  -0.143641766715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0810
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4574: real time    3.4580
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5948: real time    3.6347

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3289891E-03  (-0.4936467E-03)
 number of electron     895.9999747 magnetization 
 augmentation part      199.7270661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2028  2.0432  1.9425  1.9425  1.5528  1.5528  1.3606  1.3606  0.9686  0.9686
  0.8569  0.8569  0.7733  0.7733  0.5982  0.5982  0.6151  0.6151  0.6822  0.6096
  0.4415  0.4415  0.2805  0.2805  0.4837  0.4837  0.4154  0.4154  0.3573  0.3573
  0.3130  0.3130  0.3265  0.3556  0.4121  0.4121  0.4335

  free energy =  -0.143649526763E+04  energy without entropy=  -0.143641819732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0707
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1855: real time    2.1857
       DOS:  cpu time    0.0021: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.2565: real time    2.2855

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2676101E-04  (-0.5253390E-04)
 number of electron     895.9999747 magnetization 
 augmentation part      199.7270661 magnetization 

  free energy =  -0.143649529439E+04  energy without entropy=  -0.143641815364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.88131-17194.33469-17086.82060   -80.15844  -322.56401  -206.53677
  Hartree  2634.72060  2610.22895  2627.47999   -96.50798  -286.68580  -212.31206
  E(xc)   -3990.60657 -3991.28844 -3990.36561     0.87030     0.47695     0.33533
  Local    2140.59988  2290.55634  2165.30624   177.36685   608.82534   439.22717
  n-local -2686.46201 -2686.46201 -2686.46201     0.00000     0.00000     0.00000
  augment  1409.44775  1409.44775  1409.44775     0.00000     0.00000     0.00000
  Kinetic 10505.14768 10499.36871 10510.14920    -6.95887     6.71559   -13.43069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.66547   -38.11486   -26.89651    -5.38814     6.76807     7.28297
  in kB     -23.20418   -27.07520   -19.10616    -3.82751     4.80776     5.17352
  external pressure =      -23.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -4.47 kB
  Total+kin.    -8.451      -4.287      -0.660      -7.294       6.926       3.692


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.49529439 eV

  energy  without entropy=    -1436.41815364  energy(sigma->0) =    -1436.46958080
 
 d Force =-0.3888701E-01[-0.163E+00, 0.853E-01]  d Energy =-0.3919725E-01 0.310E-03
 d Force =-0.6713666E+01[-0.881E+01,-0.461E+01]  d Ewald  =-0.6711391E+01-0.227E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1278


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.495294  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.096607 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5444: real time    0.6535
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4632.89       4587.05

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5702: real time   15.9574


--------------------------------------- Iteration   1126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.1099
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7748: real time    3.7767
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9069: real time    3.9766

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3142772E-01  (-0.4834246E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7288402 magnetization 

  free energy =  -0.143646383990E+04  energy without entropy=  -0.143639077002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0789
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6495: real time    3.6499
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8233

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7476562E-02  (-0.8123339E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7259441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.1604  2.0871  1.8671  1.8671  1.5756  1.5756  1.3592  1.3592  1.1046  1.1046
  0.9051  0.9051  0.6503  0.6503  0.8352  0.8352  0.8219  0.6132  0.6132  0.6042
  0.6042  0.4573  0.4573  0.3033  0.3033  0.4162  0.4162  0.4823  0.4823  0.2871
  0.3063  0.3063  0.3320  0.3320  0.4346  0.4346  0.3680  0.4000  0.4090

  free energy =  -0.143647131646E+04  energy without entropy=  -0.143639822865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0772
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3246: real time    3.3249
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0638
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4617: real time    3.5052

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3279978E-03  (-0.4610920E-03)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7254407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1609  1.9809  1.7829  1.6476  1.6476  1.2540  1.2540  1.0534  1.0534  0.8159
  0.8159  0.8313  0.8313  0.7021  0.7021  0.5425  0.5425  0.4747  0.4747  0.5407
  0.5407  0.2775  0.2775  0.3499  0.3499  0.5110  0.4678  0.4678  0.3523  0.3523
  0.3277  0.3318  0.3986  0.3986  0.4258

  free energy =  -0.143647164446E+04  energy without entropy=  -0.143639857848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0719
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1569: real time    2.1571
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2192: real time    2.2528

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2001307E-04  (-0.5534936E-04)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7254407 magnetization 

  free energy =  -0.143647166447E+04  energy without entropy=  -0.143639871152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17060.54521-17188.39215-17095.47163   -68.24732  -306.29572  -209.33094
  Hartree  2641.53481  2616.80660  2620.59615   -89.84855  -275.12530  -213.25516
  E(xc)   -3990.63377 -3991.28964 -3990.42856     0.80961     0.59810     0.36536
  Local    2124.46835  2278.08713  2180.00865   158.62556   581.31571   441.99991
  n-local -2685.92941 -2685.92941 -2685.92941     0.00000     0.00000     0.00000
  augment  1409.53448  1409.53448  1409.53448     0.00000     0.00000     0.00000
  Kinetic 10505.34913 10498.94552 10510.52451    -6.02871     6.65263   -13.44103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.85309   -37.86895   -26.79729    -4.68941     7.14542     6.33814
  in kB     -22.62711   -26.90052   -19.03567    -3.33116     5.07581     4.50235
  external pressure =      -22.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.19 kB
  Total+kin.    -7.940      -4.226      -0.398      -6.641       7.185       3.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47166447 eV

  energy  without entropy=    -1436.39871152  energy(sigma->0) =    -1436.44734682
 
 d Force =-0.2334913E-01[-0.149E+00, 0.102E+00]  d Energy =-0.2362991E-01 0.281E-03
 d Force =-0.6629244E+01[-0.876E+01,-0.450E+01]  d Ewald  =-0.6627081E+01-0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1281


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.471664  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.072977 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5270: real time    0.6348
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4628.95       4588.45

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3217: real time   15.7168


--------------------------------------- Iteration   1127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0928
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7480: real time    3.7484
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0629
    MIXING:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8784: real time    3.9351

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2104510E-01  (-0.4729850E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7270515 magnetization 

  free energy =  -0.143645059936E+04  energy without entropy=  -0.143638301074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1106
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5741: real time    3.5754
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7499: real time    3.7828

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7678322E-02  (-0.8304153E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7220497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.1867  1.9633  1.8428  1.6754  1.6754  1.2510  1.2510  1.1895  1.1895  0.9200
  0.9200  0.8385  0.8385  0.7265  0.7265  0.5588  0.5588  0.5699  0.5699  0.5535
  0.5535  0.4626  0.4626  0.2621  0.2621  0.3380  0.3380  0.4649  0.4649  0.4889
  0.3259  0.3259  0.4006  0.4006  0.3690  0.3690  0.4110

  free energy =  -0.143645827768E+04  energy without entropy=  -0.143639074504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0599
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3295: real time    3.3299
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0619: real time    0.0628
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4611: real time    3.4874

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3731624E-03  (-0.4692330E-03)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7231945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1724  1.9606  1.8365  1.6753  1.6753  1.2619  1.2619  1.2406  1.2406  0.9250
  0.9250  0.7406  0.7406  0.8395  0.8395  0.5684  0.5684  0.6183  0.6183  0.5351
  0.5351  0.4537  0.4537  0.5555  0.4646  0.4646  0.2635  0.2635  0.3382  0.3382
  0.4701  0.4066  0.3888  0.3888  0.3692  0.3692  0.3224  0.3276

  free energy =  -0.143645865084E+04  energy without entropy=  -0.143639115061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0711
    SETDIJ:  cpu time    0.0245: real time    0.0258
     EDDAV:  cpu time    2.1691: real time    2.1694
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2370: real time    2.2686

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3656761E-04  (-0.5228964E-04)
 number of electron     895.9999712 magnetization 
 augmentation part      199.7231945 magnetization 

  free energy =  -0.143645868741E+04  energy without entropy=  -0.143639112882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5584: real time    0.5585
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17051.67637-17181.95543-17104.14091   -56.31455  -290.60296  -211.62962
  Hartree  2648.12760  2623.77938  2613.44480   -83.25382  -263.97075  -213.84700
  E(xc)   -3990.67292 -3991.29991 -3990.50937     0.76243     0.71230     0.40674
  Local    2109.02461  2264.73151  2195.04114   139.98305   554.81371   443.76963
  n-local -2685.35926 -2685.35926 -2685.35926     0.00000     0.00000     0.00000
  augment  1409.60747  1409.60747  1409.60747     0.00000     0.00000     0.00000
  Kinetic 10505.56577 10498.53102 10510.81064    -5.19699     6.52431   -13.34987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.01458   -37.59669   -26.73697    -4.01988     7.47661     5.34988
  in kB     -22.03146   -26.70712   -18.99283    -2.85555     5.31107     3.80033
  external pressure =      -22.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.91 kB
  Total+kin.    -7.397      -4.142      -0.184      -6.014       7.391       2.552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45868741 eV

  energy  without entropy=    -1436.39112882  energy(sigma->0) =    -1436.43616788
 
 d Force =-0.1282927E-01[-0.140E+00, 0.114E+00]  d Energy =-0.1297707E-01 0.148E-03
 d Force =-0.6638123E+01[-0.879E+01,-0.448E+01]  d Ewald  =-0.6636056E+01-0.207E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.458687  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.060000 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5171: real time    0.5921
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4626.14       4592.81

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2605: real time   15.6218


--------------------------------------- Iteration   1128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0705
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6275: real time    3.6279
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7580: real time    3.7912

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1517773E-01  (-0.3744382E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.7237680 magnetization 

  free energy =  -0.143644347311E+04  energy without entropy=  -0.143638274745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6053: real time    3.6056
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0619
    MIXING:  cpu time    0.0070: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7503: real time    3.7725

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6591718E-02  (-0.7175452E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.7194226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1325  1.8737  1.8737  1.8015  1.4887  1.4167  1.4167  1.0503  0.9901  0.9901
  0.8796  0.8796  0.7857  0.7857  0.5342  0.5342  0.6072  0.6072  0.5031  0.5031
  0.5889  0.5418  0.5418  0.4884  0.2761  0.3439  0.3439  0.3155  0.3155  0.3833
  0.3833  0.3635  0.3635  0.4304  0.3890

  free energy =  -0.143645006483E+04  energy without entropy=  -0.143638918445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0711
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3288: real time    3.3292
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0624
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4750: real time    3.4965

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2938997E-03  (-0.4014443E-03)
 number of electron     895.9999684 magnetization 
 augmentation part      199.7206733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1652  1.8646  1.8646  1.8027  1.4806  1.4806  1.3518  1.2437  0.9728  0.9728
  0.8627  0.8627  0.8145  0.8145  0.5148  0.5148  0.5892  0.5892  0.5429  0.5429
  0.5634  0.5634  0.5327  0.4958  0.2732  0.3417  0.3417  0.3154  0.3154  0.4065
  0.4065  0.4350  0.4350  0.3757  0.3757  0.3718

  free energy =  -0.143645035873E+04  energy without entropy=  -0.143638975466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0614
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1581: real time    2.1584
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2288: real time    2.2468

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2099728E-04  (-0.4573092E-04)
 number of electron     895.9999684 magnetization 
 augmentation part      199.7206733 magnetization 

  free energy =  -0.143645037973E+04  energy without entropy=  -0.143638967462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17043.31403-17174.93761-17112.78674   -44.39070  -275.65781  -213.38367
  Hartree  2654.60317  2630.86288  2606.41584   -76.76611  -253.10711  -214.10651
  E(xc)   -3990.71992 -3991.31766 -3990.61151     0.72983     0.81646     0.45310
  Local    2094.20305  2250.73299  2209.99417   121.49646   529.38156   444.53559
  n-local -2684.80620 -2684.80620 -2684.80620     0.00000     0.00000     0.00000
  augment  1409.67106  1409.67106  1409.67106     0.00000     0.00000     0.00000
  Kinetic 10505.84373 10498.18322 10511.05289    -4.49491     6.31837   -13.12845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.15063   -37.24279   -26.70195    -3.42544     7.75147     4.37006
  in kB     -21.41775   -26.45572   -18.96795    -2.43329     5.50632     3.10431
  external pressure =      -22.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.61 kB
  Total+kin.    -6.824      -3.992      -0.011      -5.448       7.538       2.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45037973 eV

  energy  without entropy=    -1436.38967462  energy(sigma->0) =    -1436.43014469
 
 d Force =-0.8311573E-02[-0.137E+00, 0.121E+00]  d Energy =-0.8307682E-02-0.389E-05
 d Force =-0.6736420E+01[-0.892E+01,-0.456E+01]  d Ewald  =-0.6734442E+01-0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1240


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.450380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.051692 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5364: real time    0.6695
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4625.44       4592.25

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.1690: real time   15.4940


--------------------------------------- Iteration   1129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0700
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7580: real time    3.7584
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    3.9172

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1802212E-01  (-0.4293353E-02)
 number of electron     895.9999602 magnetization 
 augmentation part      199.7228333 magnetization 

  free energy =  -0.143643233660E+04  energy without entropy=  -0.143637953340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0751
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6645: real time    3.6649
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8009: real time    3.8349

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7146794E-02  (-0.7758438E-02)
 number of electron     895.9999602 magnetization 
 augmentation part      199.7201821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1676  1.9452  1.9452  1.8876  1.4576  1.4576  1.4253  1.4253  0.9762  0.9762
  0.9045  0.9045  0.8704  0.8704  0.6204  0.6204  0.6511  0.6511  0.5053  0.5053
  0.6416  0.4979  0.4979  0.5683  0.4266  0.4266  0.2745  0.3493  0.3493  0.3078
  0.3241  0.3241  0.4823  0.3785  0.3785  0.4353  0.4005  0.4071

  free energy =  -0.143643948340E+04  energy without entropy=  -0.143638685556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0706
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.3157: real time    3.3161
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4550: real time    3.4825

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3227089E-03  (-0.4195981E-03)
 number of electron     895.9999602 magnetization 
 augmentation part      199.7195764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1729  1.9547  1.9547  1.8814  1.5200  1.5200  1.3480  1.3480  0.9960  0.9960
  0.9786  0.9786  0.8315  0.8315  0.6712  0.6712  0.7018  0.7018  0.4680  0.4680
  0.6482  0.5226  0.5226  0.4147  0.4147  0.2599  0.5144  0.3340  0.3340  0.3146
  0.3146  0.4708  0.4708  0.3922  0.3922  0.3815  0.3815  0.4355  0.4098

  free energy =  -0.143643980611E+04  energy without entropy=  -0.143638693304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0645
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1727: real time    2.1729
       DOS:  cpu time    0.0019: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    2.2363: real time    2.2705

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3227125E-04  (-0.4667796E-04)
 number of electron     895.9999602 magnetization 
 augmentation part      199.7195764 magnetization 

  free energy =  -0.143643983838E+04  energy without entropy=  -0.143638707737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5561: real time    0.5566
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17035.48373-17167.26035-17121.37807   -32.51392  -261.61734  -214.54552
  Hartree  2661.14929  2638.25263  2599.28513   -70.60580  -242.84317  -213.87388
  E(xc)   -3990.77540 -3991.34437 -3990.73395     0.70913     0.91032     0.50139
  Local    2079.85576  2235.82810  2225.14304   103.44061   505.49648   444.08399
  n-local -2684.32013 -2684.32013 -2684.32013     0.00000     0.00000     0.00000
  augment  1409.72903  1409.72903  1409.72903     0.00000     0.00000     0.00000
  Kinetic 10506.21836 10497.97793 10511.27590    -3.96398     6.01534   -12.74681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.25831   -36.76864   -26.63052    -2.93397     7.96162     3.41917
  in kB     -20.78388   -26.11890   -18.91721    -2.08417     5.65560     2.42884
  external pressure =      -21.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.27 kB
  Total+kin.    -6.221      -3.747       0.162      -4.965       7.622       1.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.43983838 eV

  energy  without entropy=    -1436.38707737  energy(sigma->0) =    -1436.42225138
 
 d Force =-0.1041707E-01[-0.142E+00, 0.121E+00]  d Energy =-0.1054135E-01 0.124E-03
 d Force =-0.6918183E+01[-0.912E+01,-0.472E+01]  d Ewald  =-0.6916290E+01-0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1491


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.439838  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.041151 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5332: real time    0.6293
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4625.44       4595.91

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3347: real time   15.6851


--------------------------------------- Iteration   1130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7750: real time    3.7753
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9025: real time    3.9350

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2818707E-01  (-0.5651393E-02)
 number of electron     895.9999473 magnetization 
 augmentation part      199.7240312 magnetization 

  free energy =  -0.143641161904E+04  energy without entropy=  -0.143636774929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6235: real time    3.6238
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0069: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.7861

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8178404E-02  (-0.8788012E-02)
 number of electron     895.9999474 magnetization 
 augmentation part      199.7182001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  2.2831  1.9896  1.9896  1.8109  1.8109  1.8358  1.2986  1.1708  1.1708  0.9324
  0.9324  0.8377  0.8377  0.7343  0.7343  0.4959  0.4959  0.5555  0.5555  0.6162
  0.4849  0.4849  0.2685  0.2685  0.4980  0.4187  0.4187  0.4337  0.4337  0.3183
  0.3503  0.3503  0.3664  0.3664  0.3663  0.3931

  free energy =  -0.143641979744E+04  energy without entropy=  -0.143637579452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0725
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.4455: real time    3.4457
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5802: real time    3.6124

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3795599E-03  (-0.4692130E-03)
 number of electron     895.9999474 magnetization 
 augmentation part      199.7194866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.2927  1.9891  1.9891  1.8129  1.8129  1.8048  1.2516  1.2164  1.2164  0.8873
  0.8873  0.9312  0.9312  0.7865  0.7865  0.4796  0.4796  0.5372  0.5372  0.5545
  0.5545  0.5408  0.5408  0.2639  0.2639  0.3857  0.3857  0.4566  0.4566  0.3985
  0.3985  0.3122  0.3494  0.3494  0.3622  0.3622  0.3765

  free energy =  -0.143642017700E+04  energy without entropy=  -0.143637625638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2361: real time    2.2363
       DOS:  cpu time    0.0018: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.2989: real time    2.3319

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3209537E-04  (-0.4850208E-04)
 number of electron     895.9999474 magnetization 
 augmentation part      199.7194866 magnetization 

  free energy =  -0.143642020910E+04  energy without entropy=  -0.143637619854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17028.19860-17158.85496-17129.89677   -20.72801  -248.61993  -215.07155
  Hartree  2667.30248  2645.99556  2592.29780   -64.54159  -233.15394  -213.40685
  E(xc)   -3990.84294 -3991.38859 -3990.88411     0.69992     0.99446     0.55116
  Local    2066.47042  2219.89267  2240.21119    85.62938   483.28947   442.69124
  n-local -2683.90439 -2683.90439 -2683.90439     0.00000     0.00000     0.00000
  augment  1409.76950  1409.76950  1409.76950     0.00000     0.00000     0.00000
  Kinetic 10506.68771 10497.94926 10511.49520    -3.60967     5.60892   -12.22029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.34730   -36.17243   -26.54306    -2.54997     8.11898     2.54372
  in kB     -20.13674   -25.69538   -18.85508    -1.81139     5.76738     1.80695
  external pressure =      -21.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.89 kB
  Total+kin.    -5.596      -3.402       0.322      -4.572       7.651       1.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.42020910 eV

  energy  without entropy=    -1436.37619854  energy(sigma->0) =    -1436.40553891
 
 d Force =-0.1950920E-01[-0.153E+00, 0.114E+00]  d Energy =-0.1962928E-01 0.120E-03
 d Force =-0.7173653E+01[-0.939E+01,-0.496E+01]  d Ewald  =-0.7171825E+01-0.183E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1427


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.420209  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.021522 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5417: real time    0.7020
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4627.97       4597.45

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5148: real time   15.9672


--------------------------------------- Iteration   1131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0820
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7588: real time    3.7591
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8871: real time    3.9333

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4353652E-01  (-0.4740082E-02)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7234307 magnetization 

  free energy =  -0.143637664048E+04  energy without entropy=  -0.143634181323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.1052
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6219: real time    3.6222
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7645: real time    3.8251

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7690412E-02  (-0.8305148E-02)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7187653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2796  2.0579  2.0579  1.8462  1.8462  1.7963  1.2263  1.2263  1.1902  0.9718
  0.9718  0.9166  0.9166  0.8341  0.8341  0.6369  0.6369  0.5072  0.5072  0.6054
  0.5380  0.5380  0.5225  0.5225  0.2761  0.2761  0.4140  0.4140  0.4502  0.4502
  0.3203  0.3203  0.3415  0.3415  0.3268  0.4613  0.3996  0.3996  0.3841

  free energy =  -0.143638433089E+04  energy without entropy=  -0.143634946492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0794
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3933: real time    3.3936
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5229: real time    3.5645

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3647487E-03  (-0.4594567E-03)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7197050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.1899  1.9929  1.9929  1.7765  1.7479  1.7479  1.2964  1.2396  1.2396  0.9860
  0.9860  0.8806  0.6482  0.6482  0.5711  0.5711  0.6397  0.6397  0.4520  0.4520
  0.5209  0.5209  0.5254  0.2861  0.2971  0.2971  0.4328  0.4328  0.3420  0.3420
  0.3438  0.3438  0.4097  0.4097  0.4057

  free energy =  -0.143638469564E+04  energy without entropy=  -0.143634998272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0734
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2218: real time    2.2220
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3013: real time    2.3222

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3219290E-04  (-0.5271769E-04)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7197050 magnetization 

  free energy =  -0.143638472783E+04  energy without entropy=  -0.143635009461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0648: real time    0.0667
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17021.45922-17149.66686-17138.33714    -9.08173  -236.78145  -214.92350
  Hartree  2673.29365  2654.34113  2585.12222   -58.84752  -224.14337  -212.62141
  E(xc)   -3990.92031 -3991.44947 -3991.05881     0.69945     1.06463     0.60025
  Local    2053.87506  2202.65072  2255.61277    68.42142   462.97561   440.24208
  n-local -2683.61262 -2683.61262 -2683.61262     0.00000     0.00000     0.00000
  augment  1409.80623  1409.80623  1409.80623     0.00000     0.00000     0.00000
  Kinetic 10507.25086 10498.11904 10511.73988    -3.42287     5.10021   -11.55420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.39783   -35.44331   -26.35895    -2.23125     8.21563     1.74322
  in kB     -19.46227   -25.17745   -18.72430    -1.58499     5.83604     1.23831
  external pressure =      -21.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.45 kB
  Total+kin.    -4.937      -2.950       0.524      -4.238       7.622       0.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.38472783 eV

  energy  without entropy=    -1436.35009461  energy(sigma->0) =    -1436.37318342
 
 d Force =-0.3536700E-01[-0.171E+00, 0.100E+00]  d Energy =-0.3548127E-01 0.114E-03
 d Force =-0.7489047E+01[-0.972E+01,-0.526E+01]  d Ewald  =-0.7487264E+01-0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1303


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.384728  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.986040 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5385: real time    0.6298
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4627.69       4596.47

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4278: real time   15.7924


--------------------------------------- Iteration   1132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1196
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7187: real time    3.7192
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8484: real time    3.9296

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6493441E-01  (-0.4134015E-02)
 number of electron     895.9999350 magnetization 
 augmentation part      199.7268994 magnetization 

  free energy =  -0.143631976123E+04  energy without entropy=  -0.143629479532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0660: real time    0.0971
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6357: real time    3.6361
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8273

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7279297E-02  (-0.7849100E-02)
 number of electron     895.9999350 magnetization 
 augmentation part      199.7215728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.2513  1.9833  1.9833  1.8951  1.8951  1.6359  1.3440  1.2323  1.2323  1.0100
  1.0100  0.7099  0.7099  0.8787  0.5433  0.5433  0.6145  0.6145  0.6359  0.6359
  0.5130  0.5130  0.5516  0.4376  0.4376  0.2808  0.2978  0.2978  0.3962  0.3962
  0.3435  0.3435  0.3533  0.3533  0.4399  0.4084  0.3896

  free energy =  -0.143632704052E+04  energy without entropy=  -0.143630201198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0776
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.4121: real time    3.4124
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    3.5832

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2931861E-03  (-0.4329397E-03)
 number of electron     895.9999350 magnetization 
 augmentation part      199.7221938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.2492  2.0447  2.0447  1.8487  1.8487  1.6767  1.3897  1.2583  1.2583  1.0268
  1.0268  0.6986  0.6986  0.7076  0.7076  0.5455  0.5455  0.7286  0.7286  0.7029
  0.5021  0.5021  0.4368  0.4368  0.5056  0.4370  0.4370  0.2950  0.2950  0.2807
  0.4341  0.4341  0.3369  0.3369  0.3549  0.3549  0.3935  0.3700

  free energy =  -0.143632733371E+04  energy without entropy=  -0.143630232765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1653: real time    2.1655
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2339: real time    2.2622

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2603292E-04  (-0.4480211E-04)
 number of electron     895.9999350 magnetization 
 augmentation part      199.7221938 magnetization 

  free energy =  -0.143632735974E+04  energy without entropy=  -0.143630237298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5550: real time    0.5554
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17015.25416-17139.65457-17146.70752     2.37044  -226.19443  -214.06810
  Hartree  2679.49030  2662.81356  2578.06777   -53.43817  -216.05010  -211.31228
  E(xc)   -3991.01054 -3991.53366 -3991.26135     0.70557     1.11791     0.64769
  Local    2041.65291  2184.54088  2271.05060    51.77546   444.89144   436.54473
  n-local -2683.45871 -2683.45871 -2683.45871     0.00000     0.00000     0.00000
  augment  1409.82846  1409.82846  1409.82846     0.00000     0.00000     0.00000
  Kinetic 10507.90398 10498.50146 10511.99395    -3.39270     4.50899   -10.77125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.47923   -34.59405   -26.11828    -1.97941     8.27381     1.04079
  in kB     -18.80974   -24.57417   -18.55333    -1.40609     5.87737     0.73933
  external pressure =      -20.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.98 kB
  Total+kin.    -4.293      -2.398       0.741      -3.968       7.551       0.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32735974 eV

  energy  without entropy=    -1436.30237298  energy(sigma->0) =    -1436.31903082
 
 d Force =-0.5737127E-01[-0.195E+00, 0.801E-01]  d Energy =-0.5736809E-01-0.318E-05
 d Force =-0.7848956E+01[-0.101E+02,-0.561E+01]  d Ewald  =-0.7847199E+01-0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.327360  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.928672 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5404: real time    0.6153
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36879.61 KBytes
  max/ min on nodes  :       4624.03       4597.31

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3799: real time   15.7426


--------------------------------------- Iteration   1133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0779
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6664: real time    3.6668
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    3.7979: real time    3.8359

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.9118139E-01  (-0.3168105E-02)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7289507 magnetization 

  free energy =  -0.143623615232E+04  energy without entropy=  -0.143622079514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0754
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6729: real time    3.6737
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8074: real time    3.8426

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6547524E-02  (-0.7160181E-02)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7266467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.2715  2.2715  2.0736  1.8256  1.3360  1.3360  1.2902  1.2902  1.0353  1.0353
  0.8443  0.8443  0.6473  0.6473  0.6967  0.5751  0.5751  0.5344  0.5344  0.5462
  0.5462  0.4654  0.4654  0.2934  0.2934  0.2989  0.3379  0.3379  0.4260  0.4260
  0.4524  0.4524  0.4304  0.3622  0.3622

  free energy =  -0.143624269984E+04  energy without entropy=  -0.143622766551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0733
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3252: real time    3.3255
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4656: real time    3.4949

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2547382E-03  (-0.3773724E-03)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7262389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.2638  2.2638  2.0798  1.8184  1.3925  1.3925  1.3210  1.3210  1.0262  1.0262
  0.9341  0.9341  0.6439  0.6439  0.6688  0.6688  0.6891  0.5446  0.5446  0.4514
  0.4514  0.5172  0.5172  0.2853  0.2853  0.3143  0.3143  0.4207  0.4207  0.4330
  0.4330  0.4263  0.3521  0.3521  0.3784  0.3784

  free energy =  -0.143624295458E+04  energy without entropy=  -0.143622782351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0850
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1513: real time    2.1515
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2326: real time    2.2624

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1816628E-04  (-0.3798541E-04)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7262389 magnetization 

  free energy =  -0.143624297274E+04  energy without entropy=  -0.143622782483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.55978-17128.79616-17155.02687    13.57222  -216.92800  -212.47662
  Hartree  2685.32077  2671.81065  2571.12881   -48.25197  -208.72345  -209.99612
  E(xc)   -3991.11536 -3991.63948 -3991.49286     0.71215     1.14974     0.69420
  Local    2030.44165  2165.14895  2286.55116    35.65063   428.91635   432.16239
  n-local -2683.46507 -2683.46507 -2683.46507     0.00000     0.00000     0.00000
  augment  1409.83588  1409.83588  1409.83588     0.00000     0.00000     0.00000
  Kinetic 10508.66336 10499.11420 10512.31523    -3.47511     3.86300    -9.91290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.51003   -33.62250   -25.78520    -1.79207     8.27763     0.47094
  in kB     -18.12126   -23.88402   -18.31673    -1.27301     5.88009     0.33454
  external pressure =      -20.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.45 kB
  Total+kin.    -3.608      -1.745       1.000      -3.760       7.428       0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.24297274 eV

  energy  without entropy=    -1436.22782483  energy(sigma->0) =    -1436.23792344
 
 d Force =-0.8437374E-01[-0.223E+00, 0.545E-01]  d Energy =-0.8438700E-01 0.133E-04
 d Force =-0.8235056E+01[-0.105E+02,-0.600E+01]  d Ewald  =-0.8233326E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0152

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.242973  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.844285 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5373: real time    0.6472
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4622.20       4597.59

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2686: real time   15.6541


--------------------------------------- Iteration   1134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0822
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6969: real time    3.6972
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8276: real time    3.8687

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1230972E+00  (-0.3621177E-02)
 number of electron     895.9999389 magnetization 
 augmentation part      199.7370010 magnetization 

  free energy =  -0.143611985743E+04  energy without entropy=  -0.143611466977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0841
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6712: real time    3.6715
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8489

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7332468E-02  (-0.7951962E-02)
 number of electron     895.9999389 magnetization 
 augmentation part      199.7317346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2669  2.2669  2.0767  1.7756  1.4055  1.4055  1.4026  1.4026  1.0238  1.0238
  1.0514  1.0514  0.6445  0.6445  0.6960  0.6960  0.5425  0.5425  0.4941  0.4941
  0.5960  0.5960  0.5221  0.5221  0.5145  0.2874  0.2874  0.4276  0.4276  0.4331
  0.4176  0.4176  0.3354  0.3354  0.3545  0.3545  0.3731  0.3731

  free energy =  -0.143612718990E+04  energy without entropy=  -0.143612176582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0784
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2996: real time    3.2999
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4301: real time    3.4728

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3009856E-03  (-0.4125440E-03)
 number of electron     895.9999389 magnetization 
 augmentation part      199.7322134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.2530  2.2530  2.0769  1.8115  1.4589  1.4589  1.3903  1.3903  1.0556  1.0556
  1.0436  1.0436  0.6960  0.6960  0.6923  0.6923  0.5075  0.5075  0.5569  0.5569
  0.5965  0.5965  0.5987  0.4948  0.4948  0.4399  0.4399  0.2843  0.2843  0.3293
  0.3293  0.3560  0.3560  0.3480  0.4331  0.4168  0.4168  0.4049  0.4049

  free energy =  -0.143612749088E+04  energy without entropy=  -0.143612222123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0621: real time    0.0928
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1559: real time    2.1561
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2453: real time    2.2767

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2721070E-04  (-0.4100177E-04)
 number of electron     895.9999389 magnetization 
 augmentation part      199.7322134 magnetization 

  free energy =  -0.143612751809E+04  energy without entropy=  -0.143612210750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.34230-17117.08710-17163.32789    24.46521  -209.02700  -210.12836
  Hartree  2690.95285  2681.26732  2564.31108   -43.35837  -202.34942  -208.34397
  E(xc)   -3991.24244 -3991.77370 -3991.75928     0.71987     1.15777     0.74062
  Local    2019.97941  2144.53838  2302.11661    20.18440   415.30336   426.79228
  n-local -2683.64707 -2683.64707 -2683.64707     0.00000     0.00000     0.00000
  augment  1409.81570  1409.81570  1409.81570     0.00000     0.00000     0.00000
  Kinetic 10509.51652 10499.92444 10512.70671    -3.63866     3.18129    -9.03521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.59881   -32.59350   -25.41561    -1.62755     8.26601     0.02537
  in kB     -17.47397   -23.15306   -18.05419    -1.15614     5.87183     0.01802
  external pressure =      -19.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.91 kB
  Total+kin.    -2.959      -1.036       1.262      -3.585       7.279       0.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.12751809 eV

  energy  without entropy=    -1436.12210750  energy(sigma->0) =    -1436.12571456
 
 d Force =-0.1154264E+00[-0.256E+00, 0.250E-01]  d Energy =-0.1154547E+00 0.282E-04
 d Force =-0.8627345E+01[-0.109E+02,-0.639E+01]  d Ewald  =-0.8625614E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1449


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.127518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.728831 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5471: real time    0.6840
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4620.94       4598.86

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.2983: real time   15.7467


--------------------------------------- Iteration   1135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0805
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6998: real time    3.7002
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8298: real time    3.8712

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1584026E+00  (-0.4938400E-02)
 number of electron     895.9999386 magnetization 
 augmentation part      199.7419380 magnetization 

  free energy =  -0.143596908828E+04  energy without entropy=  -0.143597272754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6621: real time    3.6625
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7924: real time    3.8310

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8284269E-02  (-0.8883688E-02)
 number of electron     895.9999386 magnetization 
 augmentation part      199.7375156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.3042  2.3042  2.0616  1.6754  1.5485  1.5485  1.2898  1.2898  1.0740  1.0740
  0.7892  0.7892  0.6372  0.6372  0.7020  0.7020  0.5325  0.5325  0.4557  0.4557
  0.5452  0.5452  0.3184  0.3184  0.2721  0.4415  0.4415  0.3123  0.3123  0.3286
  0.4186  0.4186  0.4350  0.4074  0.4074  0.3913

  free energy =  -0.143597737255E+04  energy without entropy=  -0.143598104995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0864
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3284: real time    3.3287
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4573: real time    3.5097

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3617014E-03  (-0.4693021E-03)
 number of electron     895.9999386 magnetization 
 augmentation part      199.7387819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2954  2.2954  2.0970  1.6625  1.5898  1.5898  1.2882  1.2882  1.0736  1.0736
  0.8227  0.8227  0.6582  0.6582  0.7402  0.7402  0.5490  0.5490  0.4574  0.4574
  0.5523  0.5523  0.4770  0.4770  0.3128  0.3128  0.3983  0.3983  0.4118  0.4118
  0.2731  0.3162  0.3162  0.3139  0.4356  0.4164  0.3637

  free energy =  -0.143597773425E+04  energy without entropy=  -0.143598145152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0899
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2762: real time    2.2764
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3581: real time    2.3933

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3662761E-04  (-0.4934712E-04)
 number of electron     895.9999386 magnetization 
 augmentation part      199.7387819 magnetization 

  free energy =  -0.143597777088E+04  energy without entropy=  -0.143598160001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16999.56152-17104.54265-17171.65181    34.99214  -202.51380  -207.00824
  Hartree  2696.26794  2691.29316  2557.45263   -38.85483  -196.78307  -206.39993
  E(xc)   -3991.39028 -3991.93152 -3992.05659     0.72574     1.13973     0.78780
  Local    2010.35349  2122.58504  2317.92564     5.55717   403.91042   420.51333
  n-local -2684.01870 -2684.01870 -2684.01870     0.00000     0.00000     0.00000
  augment  1409.77179  1409.77179  1409.77179     0.00000     0.00000     0.00000
  Kinetic 10510.50526 10500.93594 10513.24043    -3.85784     2.48705    -8.19394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.70350   -31.53842   -24.96810    -1.43761     8.24033    -0.30098
  in kB     -16.83798   -22.40358   -17.73629    -1.02122     5.85359    -0.21380
  external pressure =      -18.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.35 kB
  Total+kin.    -2.315      -0.296       1.558      -3.409       7.107       0.672


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97777088 eV

  energy  without entropy=    -1435.98160001  energy(sigma->0) =    -1435.97904725
 
 d Force =-0.1496120E+00[-0.291E+00,-0.802E-02]  d Energy =-0.1497472E+00 0.135E-03
 d Force =-0.9003154E+01[-0.112E+02,-0.677E+01]  d Ewald  =-0.9001421E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1467


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.977771  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.579083 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5354: real time    0.6423
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4621.22       4594.08

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4022: real time   15.8257


--------------------------------------- Iteration   1136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0734
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7307: real time    3.7311
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8609: real time    3.8934

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1956853E+00  (-0.5332637E-02)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7503995 magnetization 

  free energy =  -0.143578204893E+04  energy without entropy=  -0.143579385562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0866
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6281: real time    3.6285
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7758: real time    3.8096

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9407767E-02  (-0.9985444E-02)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7487306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2875  2.2875  2.0934  1.7021  1.7021  1.6349  1.2834  1.2834  1.0905  1.0905
  0.9208  0.9208  0.7084  0.7084  0.7127  0.7127  0.5688  0.5688  0.4882  0.4882
  0.5697  0.5697  0.5506  0.4895  0.4895  0.3495  0.3495  0.2866  0.2866  0.2695
  0.3761  0.3761  0.3393  0.3393  0.4168  0.4168  0.4377  0.3672  0.4072

  free energy =  -0.143579145670E+04  energy without entropy=  -0.143580325277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0915
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4021: real time    3.4025
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0607
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5324: real time    3.5901

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4376717E-03  (-0.5164269E-03)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7476501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1795  2.0894  2.0894  1.7718  1.7718  1.2123  1.2123  1.0764  0.9146  0.8348
  0.8348  0.6314  0.6314  0.7198  0.7198  0.6585  0.6585  0.4606  0.4606  0.3593
  0.3593  0.5226  0.5226  0.4894  0.4894  0.2675  0.3314  0.3314  0.3218  0.3218
  0.3569  0.3851  0.3851  0.4151  0.4151

  free energy =  -0.143579189437E+04  energy without entropy=  -0.143580361915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0713
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2503: real time    2.2505
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3131: real time    2.3564

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4185520E-04  (-0.5358759E-04)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7476501 magnetization 

  free energy =  -0.143579193623E+04  energy without entropy=  -0.143580369097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16995.17126-17091.19825-17180.04829    45.09395  -197.38989  -203.10818
  Hartree  2701.59393  2701.65048  2550.59923   -34.70386  -192.24326  -204.17332
  E(xc)   -3991.55501 -3992.10393 -3992.37846     0.73044     1.09442     0.83548
  Local    2001.26030  2099.67030  2334.05116    -8.22411   394.95478   413.35134
  n-local -2684.55446 -2684.55446 -2684.55446     0.00000     0.00000     0.00000
  augment  1409.72728  1409.72728  1409.72728     0.00000     0.00000     0.00000
  Kinetic 10511.58432 10502.08233 10513.91332    -4.10582     1.78909    -7.43935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.74638   -30.35772   -24.32170    -1.20941     8.20514    -0.53402
  in kB     -16.15808   -21.56486   -17.27712    -0.85911     5.82859    -0.37935
  external pressure =      -18.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.30 kB
  Total+kin.    -1.621       0.544       1.976      -3.221       6.914       0.829


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79193623 eV

  energy  without entropy=    -1435.80369097  energy(sigma->0) =    -1435.79585448
 
 d Force =-0.1855515E+00[-0.328E+00,-0.431E-01]  d Energy =-0.1858346E+00 0.283E-03
 d Force =-0.9339496E+01[-0.116E+02,-0.711E+01]  d Ewald  =-0.9337779E+01-0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1761


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.791936  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.393249 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5458: real time    0.7212
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4620.80       4591.55

    ORTHCH:  cpu time    0.2636: real time    0.2636
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4386: real time   15.9700


--------------------------------------- Iteration   1137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0799
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.7266: real time    3.7270
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8599: real time    3.8978

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2328171E+00  (-0.6138852E-02)
 number of electron     895.9999713 magnetization 
 augmentation part      199.7622182 magnetization 

  free energy =  -0.143555907731E+04  energy without entropy=  -0.143557680827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0808
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6647: real time    3.6650
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8415

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1015578E-01  (-0.1073165E-01)
 number of electron     895.9999713 magnetization 
 augmentation part      199.7584644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1920  2.0605  2.0605  1.7828  1.7828  1.2674  1.2674  1.0921  0.8395  0.8395
  0.9734  0.8797  0.8797  0.6989  0.6989  0.5389  0.5389  0.6094  0.6094  0.5057
  0.5057  0.5646  0.3618  0.3618  0.3246  0.3246  0.2761  0.4595  0.4595  0.4413
  0.3202  0.3202  0.3842  0.3842  0.3675  0.3675  0.3689

  free energy =  -0.143556923309E+04  energy without entropy=  -0.143558706125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0888
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.4138: real time    3.4141
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5453: real time    3.6034

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4476869E-03  (-0.5426961E-03)
 number of electron     895.9999713 magnetization 
 augmentation part      199.7587158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.1460  2.0439  2.0439  1.8330  1.8330  1.2682  1.2682  0.8349  0.8349  1.0745
  1.0233  0.9377  0.9377  0.7042  0.7042  0.5592  0.5592  0.4914  0.4914  0.5901
  0.5901  0.5376  0.5376  0.3621  0.3621  0.3129  0.3129  0.4123  0.4123  0.2833
  0.4517  0.4517  0.3120  0.3259  0.3718  0.3718  0.3641  0.4050

  free energy =  -0.143556968078E+04  energy without entropy=  -0.143558746926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1092
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2474: real time    2.2476
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3117: real time    2.3794

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3997859E-04  (-0.5404394E-04)
 number of electron     895.9999713 magnetization 
 augmentation part      199.7587158 magnetization 

  free energy =  -0.143556972076E+04  energy without entropy=  -0.143558760820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0638: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16991.12213-17077.11189-17188.57481    54.71099  -193.63850  -198.42612
  Hartree  2706.75045  2712.19262  2543.92851   -30.93770  -188.68532  -201.61259
  E(xc)   -3991.73782 -3992.28634 -3992.72361     0.73199     1.02308     0.88260
  Local    1992.79014  2075.96159  2350.29198   -21.07755   388.36693   405.28337
  n-local -2685.24860 -2685.24860 -2685.24860     0.00000     0.00000     0.00000
  augment  1409.67973  1409.67973  1409.67973     0.00000     0.00000     0.00000
  Kinetic 10512.78727 10503.37436 10514.80679    -4.35172     1.11725    -6.78416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.73244   -29.07003   -23.47150    -0.92399     8.18344    -0.65690
  in kB     -15.43782   -20.65013   -16.67317    -0.65636     5.81317    -0.46663
  external pressure =      -17.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.04 kB
  Total+kin.    -0.878       1.470       2.522      -3.008       6.719       1.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.56972076 eV

  energy  without entropy=    -1435.58760820  energy(sigma->0) =    -1435.57568324
 
 d Force =-0.2220584E+00[-0.365E+00,-0.788E-01]  d Energy =-0.2222155E+00 0.157E-03
 d Force =-0.9610547E+01[-0.118E+02,-0.740E+01]  d Ewald  =-0.9608818E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.569721  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.171033 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5440: real time    0.6636
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4620.94       4589.30

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4834: real time   15.9177


--------------------------------------- Iteration   1138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.1362
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7261: real time    3.7264
       DOS:  cpu time    0.0019: real time    0.0044
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8571: real time    3.9545

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2678168E+00  (-0.5550956E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7742985 magnetization 

  free energy =  -0.143530186395E+04  energy without entropy=  -0.143532311707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6476: real time    3.6480
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7874: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9332212E-02  (-0.9911499E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7718804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.1196  2.1196  1.7846  1.7846  1.5377  1.1818  1.1818  1.0786  1.0786  0.8131
  0.8131  0.8090  0.8090  0.6743  0.6743  0.5573  0.5573  0.6287  0.5566  0.3923
  0.3923  0.4768  0.4768  0.4290  0.4290  0.3573  0.3573  0.2966  0.2966  0.3447
  0.3447  0.3293  0.3293  0.3926  0.3926

  free energy =  -0.143531119616E+04  energy without entropy=  -0.143533249743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0804
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.4222: real time    3.4225
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5505: real time    3.5955

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4071994E-03  (-0.5048523E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7725212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.1406  2.1406  1.7827  1.7827  1.4379  1.1976  1.1976  1.1216  1.1216  0.8245
  0.8245  0.8856  0.7188  0.7188  0.7569  0.5734  0.5734  0.6146  0.4986  0.4986
  0.5571  0.3750  0.3750  0.4683  0.2883  0.2883  0.4180  0.4180  0.3657  0.3657
  0.3899  0.3899  0.3438  0.3438  0.3386  0.3386

  free energy =  -0.143531160336E+04  energy without entropy=  -0.143533286910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.1024
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2070: real time    2.2073
       DOS:  cpu time    0.0019: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.2933: real time    2.3389

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3000302E-04  (-0.5069467E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7725212 magnetization 

  free energy =  -0.143531163337E+04  energy without entropy=  -0.143533283941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16987.36553-17062.36271-17197.29131    63.78289  -191.22744  -192.96606
  Hartree  2711.61161  2723.14470  2537.44689   -27.49650  -186.17306  -198.84101
  E(xc)   -3991.93438 -3992.47437 -3993.09192     0.73245     0.92639     0.92427
  Local    1985.07173  2051.35061  2366.71476   -33.01173   384.17854   396.42916
  n-local -2686.17699 -2686.17699 -2686.17699     0.00000     0.00000     0.00000
  augment  1409.63219  1409.63219  1409.63219     0.00000     0.00000     0.00000
  Kinetic 10514.06882 10504.74925 10515.92894    -4.58281     0.49179    -6.21943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.72404   -27.76880   -22.46893    -0.57570     8.19622    -0.67308
  in kB     -14.72149   -19.72579   -15.96099    -0.40895     5.82225    -0.47813
  external pressure =      -16.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.81 kB
  Total+kin.    -0.131       2.412       3.160      -2.763       6.539       1.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.31163337 eV

  energy  without entropy=    -1435.33283941  energy(sigma->0) =    -1435.31870205
 
 d Force =-0.2580489E+00[-0.402E+00,-0.114E+00]  d Energy =-0.2580874E+00 0.385E-04
 d Force =-0.9790992E+01[-0.120E+02,-0.759E+01]  d Ewald  =-0.9789257E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.311633  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.912946 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5441: real time    0.6441
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4620.38       4586.91

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4625: real time   15.9088


--------------------------------------- Iteration   1139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0738
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6983: real time    3.6986
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8298: real time    3.8636

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3020807E+00  (-0.5207443E-02)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7911643 magnetization 

  free energy =  -0.143500952268E+04  energy without entropy=  -0.143503026297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0797
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6475: real time    3.6478
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.8213

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1001485E-01  (-0.1061530E-01)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7867373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1503  2.1503  1.8313  1.8313  1.4129  1.4129  1.1834  1.1834  1.1897  0.9620
  0.8183  0.8183  0.8014  0.7533  0.7533  0.6449  0.6449  0.5540  0.5540  0.3982
  0.3982  0.5929  0.5511  0.5511  0.2991  0.2991  0.3384  0.3384  0.3705  0.3705
  0.4254  0.4254  0.3465  0.3465  0.3853  0.3853  0.4261  0.4261

  free energy =  -0.143501953753E+04  energy without entropy=  -0.143504035985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0726
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3696: real time    3.3699
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.4976: real time    3.5382

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4628983E-03  (-0.5367921E-03)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7865099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.1336  2.1336  1.8946  1.8946  1.4245  1.4245  1.2142  1.2142  1.1962  0.8723
  0.8723  0.9551  0.8159  0.7546  0.7546  0.6501  0.6501  0.6808  0.6808  0.4927
  0.4927  0.5897  0.5303  0.3664  0.3664  0.4419  0.4419  0.3804  0.3804  0.3061
  0.3061  0.3451  0.3451  0.4019  0.4019  0.3440  0.3440  0.4221  0.3878

  free energy =  -0.143502000043E+04  energy without entropy=  -0.143504096973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0764
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2576: real time    2.2579
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3319: real time    2.3616

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3838501E-04  (-0.5854728E-04)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7865099 magnetization 

  free energy =  -0.143502003882E+04  energy without entropy=  -0.143504091653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1955: real time    0.1956
    FORCOR:  cpu time    0.0638: real time    0.0648
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16983.85451-17047.05060-17206.25981    72.24860  -190.11204  -186.73843
  Hartree  2716.11368  2734.36339  2531.08198   -24.28367  -184.57580  -195.73064
  E(xc)   -3992.15160 -3992.67639 -3993.48753     0.73278     0.80525     0.95761
  Local    1978.04740  2025.97135  2383.34112   -44.08669   382.18734   386.64552
  n-local -2687.29119 -2687.29119 -2687.29119     0.00000     0.00000     0.00000
  augment  1409.54467  1409.54467  1409.54467     0.00000     0.00000     0.00000
  Kinetic 10515.41914 10506.20250 10517.29316    -4.78567    -0.07277    -5.71420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.80389   -26.56775   -21.40908    -0.17466     8.23198    -0.58013
  in kB     -14.06785   -18.87262   -15.20812    -0.12407     5.84766    -0.41210
  external pressure =      -16.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.56 kB
  Total+kin.     0.565       3.286       3.825      -2.489       6.366       1.755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02003882 eV

  energy  without entropy=    -1435.04091653  energy(sigma->0) =    -1435.02699805
 
 d Force =-0.2916099E+00[-0.435E+00,-0.148E+00]  d Energy =-0.2915946E+00-0.153E-04
 d Force =-0.9856431E+01[-0.120E+02,-0.768E+01]  d Ewald  =-0.9854692E+01-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1648


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.020039  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.621351 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5412: real time    0.7144
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4620.66       4590.00

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4033: real time   15.8665


--------------------------------------- Iteration   1140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0744
    SETDIJ:  cpu time    0.0247: real time    0.0251
     EDDAV:  cpu time    3.6934: real time    3.6939
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8231: real time    3.8575

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3314757E+00  (-0.5782930E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8034618 magnetization 

  free energy =  -0.143468852474E+04  energy without entropy=  -0.143470471984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0980
    SETDIJ:  cpu time    0.0255: real time    0.0274
     EDDAV:  cpu time    3.6400: real time    3.6403
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7749: real time    3.8354

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1007021E-01  (-0.1065031E-01)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8006116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1606  2.1606  1.8395  1.8395  1.3359  1.3176  1.3176  1.1674  1.1674  0.7722
  0.7722  0.8697  0.8697  0.8134  0.8134  0.7957  0.6264  0.6264  0.4980  0.4980
  0.3640  0.3640  0.2797  0.2797  0.3691  0.3691  0.4283  0.4283  0.2926  0.4524
  0.4010  0.4010  0.4093  0.4093  0.3984  0.3254

  free energy =  -0.143469859495E+04  energy without entropy=  -0.143471494825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1004
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3763: real time    3.3766
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5059: real time    3.5706

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4481008E-03  (-0.5533711E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8016022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1372  2.1372  1.8661  1.8661  1.3855  1.3402  1.3402  1.1769  1.1769  0.9319
  0.9319  0.7971  0.7971  0.8263  0.8263  0.7921  0.5037  0.5037  0.5978  0.5978
  0.3974  0.3974  0.3559  0.3559  0.3040  0.3040  0.4328  0.4328  0.3526  0.3526
  0.4490  0.4490  0.4423  0.3987  0.3987  0.2920  0.2926

  free energy =  -0.143469904305E+04  energy without entropy=  -0.143471524171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0752
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3382: real time    2.3385
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4004: real time    2.4408

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3928273E-04  (-0.6249132E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.8016022 magnetization 

  free energy =  -0.143469908234E+04  energy without entropy=  -0.143471540980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5514: real time    0.5516
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.54450-17031.29631-17215.54126    80.04682  -190.23706  -179.76022
  Hartree  2720.73072  2745.61176  2524.59002   -21.43703  -183.83366  -192.40497
  E(xc)   -3992.38939 -3992.88591 -3993.89978     0.73345     0.66266     0.97671
  Local    1971.18970  2000.21280  2400.51751   -54.10244   382.26627   376.06657
  n-local -2688.59293 -2688.59293 -2688.59293     0.00000     0.00000     0.00000
  augment  1409.42773  1409.42773  1409.42773     0.00000     0.00000     0.00000
  Kinetic 10516.82114 10507.71931 10518.88343    -4.94951    -0.56066    -5.24007
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98901   -25.43503   -20.24675     0.29129     8.29755    -0.36198
  in kB     -13.48900   -18.06798   -14.38245     0.20692     5.89423    -0.25714
  external pressure =      -15.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.29 kB
  Total+kin.     1.200       4.113       4.551      -2.173       6.209       2.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.69908234 eV

  energy  without entropy=    -1434.71540980  energy(sigma->0) =    -1434.70452482
 
 d Force =-0.3210840E+00[-0.464E+00,-0.178E+00]  d Energy =-0.3209565E+00-0.128E-03
 d Force =-0.9784852E+01[-0.119E+02,-0.763E+01]  d Ewald  =-0.9783107E+01-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1381


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.699082  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.300395 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5461: real time    0.6864
    FEWALD:  cpu time    0.0088: real time    0.0108

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4619.39       4588.31

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.4595: real time   15.9350


--------------------------------------- Iteration   1141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0844
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7145: real time    3.7152
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8447: real time    3.8891

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3564499E+00  (-0.6886075E-02)
 number of electron     896.0000225 magnetization 
 augmentation part      199.8185440 magnetization 

  free energy =  -0.143434259315E+04  energy without entropy=  -0.143435058314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.1027
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6407: real time    3.6410
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7900: real time    3.8398

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1100886E-01  (-0.1160761E-01)
 number of electron     896.0000225 magnetization 
 augmentation part      199.8155402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1476  2.1476  1.8769  1.8769  1.5226  1.5226  1.2515  1.2515  1.2869  1.0198
  0.8507  0.8507  0.8660  0.8660  0.8057  0.8057  0.6242  0.6242  0.6218  0.6218
  0.4867  0.4867  0.3606  0.3606  0.4379  0.4379  0.3935  0.3935  0.4676  0.2978
  0.2978  0.4228  0.4228  0.3934  0.3934  0.2847  0.2931  0.3208  0.3703

  free energy =  -0.143435360201E+04  energy without entropy=  -0.143436148035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4093: real time    3.4097
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5401: real time    3.5802

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4821572E-03  (-0.5937464E-03)
 number of electron     896.0000225 magnetization 
 augmentation part      199.8165947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  1.9923  1.9923  1.6510  1.6510  1.5665  1.4211  1.4211  1.3962  0.9721  0.9721
  0.8360  0.8360  0.6715  0.6715  0.7649  0.7159  0.5821  0.5821  0.5130  0.5130
  0.4058  0.4058  0.3050  0.3050  0.4117  0.4117  0.4320  0.4320  0.2866  0.3518
  0.3518  0.3340  0.3340  0.3396  0.3946

  free energy =  -0.143435408416E+04  energy without entropy=  -0.143436189581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0812
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3430: real time    2.3433
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4072: real time    2.4517

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3220293E-04  (-0.6442566E-04)
 number of electron     896.0000225 magnetization 
 augmentation part      199.8165947 magnetization 

  free energy =  -0.143435411637E+04  energy without entropy=  -0.143436183481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5547: real time    0.5549
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16977.39682-17015.23668-17225.19215    87.11551  -191.53909  -172.05484
  Hartree  2724.77949  2757.00279  2517.91104   -18.80745  -184.06092  -188.64927
  E(xc)   -3992.64466 -3993.09389 -3994.32199     0.73607     0.50699     0.97330
  Local    1965.04821  1974.04243  2418.27877   -63.18423   384.49016   364.41433
  n-local -2690.07108 -2690.07108 -2690.07108     0.00000     0.00000     0.00000
  augment  1409.28819  1409.28819  1409.28819     0.00000     0.00000     0.00000
  Kinetic 10518.28540 10509.27940 10520.68822    -5.06268    -0.99603    -4.72046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.34274   -24.42031   -19.05048     0.79721     8.40111    -0.03694
  in kB     -13.02992   -17.34717   -13.53266     0.56630     5.96780    -0.02624
  external pressure =      -14.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      3.96 kB
  Total+kin.     1.729       4.855       5.290      -1.828       6.076       2.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.35411637 eV

  energy  without entropy=    -1434.36183481  energy(sigma->0) =    -1434.35668918
 
 d Force =-0.3448351E+00[-0.487E+00,-0.203E+00]  d Energy =-0.3449660E+00 0.131E-03
 d Force =-0.9558033E+01[-0.117E+02,-0.743E+01]  d Ewald  =-0.9556300E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1281


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.354116  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.955429 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5458: real time    0.6866
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4621.50       4589.44

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5662: real time   15.9931


--------------------------------------- Iteration   1142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0833
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6998: real time    3.7002
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8298: real time    3.8737

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3740098E+00  (-0.6376704E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.8335029 magnetization 

  free energy =  -0.143398007440E+04  energy without entropy=  -0.143397598413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0804
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6399: real time    3.6402
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7705: real time    3.8164

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1126004E-01  (-0.1185214E-01)
 number of electron     896.0000211 magnetization 
 augmentation part      199.8305652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  1.9971  1.9971  1.7075  1.7075  1.6791  1.4937  1.4937  1.0694  1.0694  1.0540
  1.0540  0.7999  0.7999  0.7422  0.7422  0.6171  0.6171  0.6195  0.3782  0.3782
  0.5152  0.5152  0.4491  0.4491  0.3009  0.3009  0.5192  0.3444  0.3444  0.2824
  0.3870  0.3870  0.4251  0.4109  0.4109  0.3780  0.3196

  free energy =  -0.143399133443E+04  energy without entropy=  -0.143398729257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0761
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3345: real time    3.3348
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4725: real time    3.5050

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4585583E-03  (-0.5941711E-03)
 number of electron     896.0000211 magnetization 
 augmentation part      199.8318287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0377  2.0377  1.6969  1.6969  1.7110  1.5061  1.5061  1.0935  1.0935  1.0786
  1.0786  0.7722  0.7722  0.7880  0.7880  0.6297  0.6297  0.6039  0.6039  0.3450
  0.3450  0.5320  0.5320  0.4816  0.4816  0.2819  0.2819  0.4205  0.4205  0.4327
  0.4327  0.2900  0.3577  0.3577  0.3260  0.3629  0.3629  0.3778

  free energy =  -0.143399179299E+04  energy without entropy=  -0.143398801566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0768
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3554: real time    2.3556
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4192: real time    2.4602

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4578802E-04  (-0.6461484E-04)
 number of electron     896.0000211 magnetization 
 augmentation part      199.8318287 magnetization 

  free energy =  -0.143399183878E+04  energy without entropy=  -0.143398795989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0362
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16974.37879-16999.02809-17235.26010    93.39224  -193.95018  -163.65006
  Hartree  2728.37366  2767.98105  2511.77378   -16.58123  -185.17903  -184.52135
  E(xc)   -3992.90288 -3993.29112 -3994.73927     0.74228     0.33691     0.94688
  Local    1959.58697  1948.21813  2435.94447   -71.08517   388.67960   351.76283
  n-local -2691.71131 -2691.71131 -2691.71131     0.00000     0.00000     0.00000
  augment  1409.14701  1409.14701  1409.14701     0.00000     0.00000     0.00000
  Kinetic 10519.77833 10510.89603 10522.67539    -5.11758    -1.34603    -4.13448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.73848   -23.41978   -17.80151     1.35055     8.54127     0.40382
  in kB     -12.60068   -16.63643   -12.64545     0.95937     6.06736     0.28686
  external pressure =      -13.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.63 kB
  Total+kin.     2.246       5.585       6.058      -1.444       5.970       3.345


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.99183878 eV

  energy  without entropy=    -1433.98795989  energy(sigma->0) =    -1433.99054582
 
 d Force =-0.3618148E+00[-0.503E+00,-0.221E+00]  d Energy =-0.3622776E+00 0.463E-03
 d Force =-0.9160555E+01[-0.113E+02,-0.705E+01]  d Ewald  =-0.9158813E+01-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1323


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.991839  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.593151 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5408: real time    0.6313
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4623.47       4589.72

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.4612: real time   15.8596


--------------------------------------- Iteration   1143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1004
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8159: real time    3.8163
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9439: real time    4.0071

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3846475E+00  (-0.7829134E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8489088 magnetization 

  free energy =  -0.143360714550E+04  energy without entropy=  -0.143359014175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0734
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6199: real time    3.6202
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7581: real time    3.7868

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1268801E-01  (-0.1325811E-01)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8483958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.1118  2.1118  1.6435  1.6435  1.6140  1.2255  1.2255  1.1310  1.1310  0.9840
  0.9840  0.7353  0.7353  0.6919  0.6919  0.6543  0.5385  0.5385  0.4096  0.4096
  0.5919  0.3648  0.3648  0.2840  0.2840  0.4321  0.4321  0.5178  0.3136  0.3136
  0.3532  0.3853  0.3853  0.4275  0.4275

  free energy =  -0.143361983351E+04  energy without entropy=  -0.143360249090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0761
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.3799: real time    3.3802
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5089: real time    3.5580

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5459393E-03  (-0.6841504E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8476083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1324  2.1324  1.6838  1.6242  1.6242  1.2605  1.2605  1.1473  1.1473  0.9964
  0.9964  0.7334  0.7334  0.7034  0.7034  0.6448  0.5532  0.5532  0.4471  0.4471
  0.5329  0.5329  0.4709  0.4709  0.3705  0.3705  0.2961  0.2961  0.4413  0.4413
  0.2848  0.3680  0.3680  0.3940  0.3392  0.3392

  free energy =  -0.143362037945E+04  energy without entropy=  -0.143360328690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0778
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4150: real time    2.4152
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4781: real time    2.5146

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4870407E-04  (-0.7945429E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8476083 magnetization 

  free energy =  -0.143362042815E+04  energy without entropy=  -0.143360328178E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5540: real time    0.5546
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16971.46317-16982.84369-17245.77834    98.81300  -197.40143  -154.57895
  Hartree  2731.90440  2779.01109  2505.56433   -14.55222  -187.14615  -179.95765
  E(xc)   -3993.15888 -3993.47681 -3995.14189     0.75321     0.15851     0.89752
  Local    1954.35712  1922.41369  2454.19704   -78.01471   394.73105   338.05306
  n-local -2693.48175 -2693.48175 -2693.48175     0.00000     0.00000     0.00000
  augment  1409.01760  1409.01760  1409.01760     0.00000     0.00000     0.00000
  Kinetic 10521.27216 10512.57207 10524.77365    -5.11585    -1.63151    -3.45495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.18400   -22.41928   -16.48084     1.88343     8.71047     0.95903
  in kB     -12.20680   -15.92572   -11.70730     1.33791     6.18755     0.68125
  external pressure =      -13.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.31 kB
  Total+kin.     2.745       6.309       6.869      -1.061       5.888       4.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.62042815 eV

  energy  without entropy=    -1433.60328178  energy(sigma->0) =    -1433.61471270
 
 d Force =-0.3710480E+00[-0.511E+00,-0.232E+00]  d Energy =-0.3714106E+00 0.363E-03
 d Force =-0.8583526E+01[-0.107E+02,-0.650E+01]  d Ewald  =-0.8581790E+01-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.620428  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.221741 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5403: real time    0.6042
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4623.61       4589.86

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.6540: real time   16.0205


--------------------------------------- Iteration   1144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0905
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7564: real time    3.7567
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9454

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3847417E+00  (-0.7023533E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8668145 magnetization 

  free energy =  -0.143323563773E+04  energy without entropy=  -0.143320511407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0737: real time    0.1221
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6415: real time    3.6418
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8585

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1205973E-01  (-0.1272201E-01)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8633067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.1142  2.1142  1.6551  1.6551  1.5858  1.2207  1.2207  1.1523  1.1523  1.1439
  1.0020  0.7843  0.7843  0.7330  0.7330  0.4812  0.4812  0.6038  0.6038  0.6454
  0.3879  0.3879  0.2886  0.2886  0.2379  0.5555  0.4768  0.4768  0.4366  0.4366
  0.3138  0.4897  0.3939  0.3939  0.4540  0.3493  0.3943  0.3791

  free energy =  -0.143324769746E+04  energy without entropy=  -0.143321722490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0813
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3167: real time    3.3170
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4478: real time    3.4942

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.5237176E-03  (-0.6835406E-03)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8634246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.1140  2.1140  1.7281  1.6158  1.6158  1.3940  1.3940  1.1642  1.1642  1.0692
  1.0692  0.7559  0.7559  0.7634  0.7634  0.5345  0.5345  0.5784  0.5784  0.6542
  0.4691  0.4691  0.2225  0.3737  0.3737  0.3145  0.3145  0.4251  0.4251  0.5051
  0.5051  0.4410  0.4410  0.4630  0.3135  0.3135  0.3671  0.3671  0.3815

  free energy =  -0.143324822118E+04  energy without entropy=  -0.143321787813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0841
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4098: real time    2.4101
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4739: real time    2.5222

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5738716E-04  (-0.8236151E-04)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8634246 magnetization 

  free energy =  -0.143324827857E+04  energy without entropy=  -0.143321799616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5522: real time    0.5524
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16968.63027-16966.87095-17256.76349   103.31367  -201.82497  -144.87820
  Hartree  2734.98080  2789.77226  2499.30855   -12.84778  -189.78406  -175.01083
  E(xc)   -3993.41712 -3993.64830 -3995.52696     0.76828    -0.02003     0.81737
  Local    1949.63525  1897.01879  2472.92358   -83.79181   402.37889   323.34627
  n-local -2695.31882 -2695.31882 -2695.31882     0.00000     0.00000     0.00000
  augment  1408.87858  1408.87858  1408.87858     0.00000     0.00000     0.00000
  Kinetic 10522.73435 10514.23660 10526.92220    -5.02943    -1.87027    -2.65920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.76872   -21.56331   -15.20784     2.41293     8.87955     1.61542
  in kB     -11.91180   -15.31768   -10.80301     1.71404     6.30766     1.14753
  external pressure =      -12.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.91 kB
  Total+kin.     3.165       6.923       7.639      -0.661       5.813       4.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.24827857 eV

  energy  without entropy=    -1433.21799616  energy(sigma->0) =    -1433.23818443
 
 d Force =-0.3719102E+00[-0.510E+00,-0.233E+00]  d Energy =-0.3721496E+00 0.239E-03
 d Force =-0.7821895E+01[-0.988E+01,-0.576E+01]  d Ewald  =-0.7820172E+01-0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1383


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.248279  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.849591 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5360: real time    0.6184
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4623.33       4586.91

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.5637: real time   15.9926


--------------------------------------- Iteration   1145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1486
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7666: real time    3.7673
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8929: real time    4.0042

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3781515E+00  (-0.7985774E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.8777380 magnetization 

  free energy =  -0.143287006969E+04  energy without entropy=  -0.143282823222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0789
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6439: real time    3.6443
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8168

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1284029E-01  (-0.1342931E-01)
 number of electron     896.0000203 magnetization 
 augmentation part      199.8767529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.1412  2.1412  1.7367  1.7367  1.5739  1.2218  1.2218  1.0695  0.9991  0.9991
  0.8362  0.8362  0.6732  0.6732  0.5066  0.5066  0.6842  0.6842  0.6902  0.4841
  0.4841  0.2298  0.2662  0.3264  0.3264  0.2989  0.3737  0.3737  0.4319  0.4319
  0.4614  0.4193  0.4193  0.3703  0.3998  0.3998

  free energy =  -0.143288290998E+04  energy without entropy=  -0.143284083751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0786
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3131: real time    3.3134
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4430: real time    3.4866

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.5981378E-03  (-0.6934504E-03)
 number of electron     896.0000203 magnetization 
 augmentation part      199.8767565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.1469  2.1469  1.6823  1.6823  1.6656  1.2140  1.2140  1.0964  1.0012  1.0012
  0.8825  0.8825  0.5022  0.5022  0.7866  0.7065  0.7065  0.7031  0.7031  0.2224
  0.4679  0.4679  0.2533  0.3256  0.3256  0.3018  0.3755  0.3755  0.4246  0.4246
  0.4729  0.4729  0.4181  0.4181  0.3743  0.4149  0.4149

  free energy =  -0.143288350812E+04  energy without entropy=  -0.143284175279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0937
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    2.4440: real time    2.4443
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5215: real time    2.5673

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6559252E-04  (-0.8076100E-04)
 number of electron     896.0000203 magnetization 
 augmentation part      199.8767565 magnetization 

  free energy =  -0.143288357371E+04  energy without entropy=  -0.143284171108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16965.86427-16951.31048-17268.21029   106.82796  -207.15506  -134.58795
  Hartree  2737.64343  2799.81387  2492.91307   -11.25064  -193.29285  -169.57799
  E(xc)   -3993.67042 -3993.79813 -3995.88504     0.78623    -0.19887     0.70794
  Local    1945.32738  1872.69118  2492.13630   -88.62655   411.76343   307.53231
  n-local -2697.17654 -2697.17654 -2697.17654     0.00000     0.00000     0.00000
  augment  1408.73637  1408.73637  1408.73637     0.00000     0.00000     0.00000
  Kinetic 10524.15263 10515.86838 10529.08530    -4.85196    -2.05857    -1.74441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.48291   -20.80683   -14.03232     2.88504     9.05807     2.32990
  in kB     -11.70877   -14.78030    -9.96797     2.04941     6.43448     1.65506
  external pressure =      -12.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      6.44 kB
  Total+kin.     3.512       7.459       8.335      -0.277       5.755       5.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88357371 eV

  energy  without entropy=    -1432.84171108  energy(sigma->0) =    -1432.86961950
 
 d Force =-0.3644190E+00[-0.501E+00,-0.228E+00]  d Energy =-0.3647049E+00 0.286E-03
 d Force =-0.6880874E+01[-0.892E+01,-0.485E+01]  d Ewald  =-0.6879166E+01-0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.883574  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.484886 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5305: real time    0.6286
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4624.45       4587.61

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5720: real time   16.0541


--------------------------------------- Iteration   1146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0825
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7998: real time    3.8002
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0022: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    3.9277: real time    3.9747

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3629860E+00  (-0.8698629E-02)
 number of electron     896.0000243 magnetization 
 augmentation part      199.8921825 magnetization 

  free energy =  -0.143252052215E+04  energy without entropy=  -0.143246932714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0789
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6316: real time    3.6319
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.8056

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1319095E-01  (-0.1377021E-01)
 number of electron     896.0000243 magnetization 
 augmentation part      199.8890274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.1219  2.1219  1.6563  1.6563  1.6662  1.3064  1.3064  1.2129  1.2129  1.0559
  0.9922  0.9922  0.7576  0.7576  0.7644  0.4917  0.4917  0.6523  0.6523  0.4807
  0.4807  0.2182  0.2470  0.2861  0.3183  0.3183  0.3706  0.3706  0.4621  0.4621
  0.4186  0.4186  0.4871  0.4871  0.4551  0.4551  0.3873  0.3873  0.3943

  free energy =  -0.143253371310E+04  energy without entropy=  -0.143248278513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0772
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3625: real time    3.3628
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5075: real time    3.5343

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5883343E-03  (-0.7046453E-03)
 number of electron     896.0000243 magnetization 
 augmentation part      199.8893466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7480
  2.0740  2.0740  1.4610  1.4610  1.5146  1.5146  1.2334  1.2334  1.0654  1.0654
  0.7651  0.7651  0.7507  0.4695  0.4695  0.5642  0.5642  0.1849  0.5774  0.5166
  0.5166  0.4313  0.4313  0.4759  0.3667  0.3667  0.4220  0.4220  0.4079  0.4079
  0.3776  0.3232  0.2936  0.3071  0.3071

  free energy =  -0.143253430143E+04  energy without entropy=  -0.143248325959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0806
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4294: real time    2.4297
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.5096: real time    2.5390

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.6528540E-04  (-0.8049831E-04)
 number of electron     896.0000243 magnetization 
 augmentation part      199.8893466 magnetization 

  free energy =  -0.143253436672E+04  energy without entropy=  -0.143248335885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0426
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16963.15668-16936.37228-17280.08880   109.29243  -213.33230  -123.75134
  Hartree  2739.56720  2809.36138  2487.08954    -9.87574  -197.70036  -163.72402
  E(xc)   -3993.90939 -3993.92481 -3996.21208     0.80880    -0.37214     0.57419
  Local    1941.82377  1849.38608  2511.12212   -92.37407   422.87294   290.75132
  n-local -2699.00021 -2699.00021 -2699.00021     0.00000     0.00000     0.00000
  augment  1408.59595  1408.59595  1408.59595     0.00000     0.00000     0.00000
  Kinetic 10525.45031 10517.39473 10531.17398    -4.58836    -2.18615    -0.73491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.26053   -20.19063   -12.95097     3.26306     9.28199     3.11524
  in kB     -11.55080   -14.34258    -9.19983     2.31794     6.59354     2.21294
  external pressure =      -11.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      6.89 kB
  Total+kin.     3.833       7.886       8.960       0.070       5.743       6.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53436672 eV

  energy  without entropy=    -1432.48335885  energy(sigma->0) =    -1432.51736409
 
 d Force =-0.3488301E+00[-0.485E+00,-0.213E+00]  d Energy =-0.3492070E+00 0.377E-03
 d Force =-0.5768863E+01[-0.779E+01,-0.375E+01]  d Ewald  =-0.5767164E+01-0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1580


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.534367  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.135679 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5529: real time    0.8375
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4626.56       4587.19

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.6873: real time   16.2955


--------------------------------------- Iteration   1147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.1035
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8224: real time    3.8227
       DOS:  cpu time    0.0019: real time    0.7214
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9529: real time    4.7355

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3422154E+00  (-0.9925039E-02)
 number of electron     896.0000224 magnetization 
 augmentation part      199.9001961 magnetization 

  free energy =  -0.143219208602E+04  energy without entropy=  -0.143213474374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.8235
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6350: real time    3.6354
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    4.5550

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1456897E-01  (-0.1517027E-01)
 number of electron     896.0000223 magnetization 
 augmentation part      199.8983879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  2.0627  2.0627  1.4842  1.4842  1.5861  1.5861  1.2522  1.2522  1.0695  1.0695
  0.8757  0.8757  0.8013  0.4484  0.4484  0.5930  0.5930  0.5386  0.5386  0.1966
  0.5792  0.5023  0.5023  0.4500  0.4500  0.2815  0.2815  0.3832  0.3832  0.4615
  0.4615  0.4129  0.4129  0.3603  0.3603  0.3418  0.3418

  free energy =  -0.143220665498E+04  energy without entropy=  -0.143214920779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.1026
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4363: real time    3.4366
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5699: real time    3.6346

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6655842E-03  (-0.7970370E-03)
 number of electron     896.0000224 magnetization 
 augmentation part      199.8993602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7493
  2.0637  2.0637  1.4827  1.4827  1.6155  1.5413  1.2523  1.2523  1.0566  1.0566
  0.9244  0.9244  0.8850  0.6745  0.6745  0.4445  0.4445  0.5615  0.5615  0.1718
  0.5787  0.4864  0.4864  0.2756  0.2756  0.4864  0.4864  0.3779  0.3779  0.3397
  0.3397  0.4070  0.4070  0.4246  0.4246  0.4053  0.3793  0.3793

  free energy =  -0.143220732057E+04  energy without entropy=  -0.143214985504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0756
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4707: real time    2.4710
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5495: real time    2.5744

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.7364037E-04  (-0.9086263E-04)
 number of electron     896.0000224 magnetization 
 augmentation part      199.8993602 magnetization 

  free energy =  -0.143220739421E+04  energy without entropy=  -0.143214987878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5509: real time    0.5512
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16960.50642-16922.27280-17292.33852   110.64487  -220.30208  -112.41523
  Hartree  2741.18122  2818.00735  2481.00193    -8.69665  -202.66289  -157.40469
  E(xc)   -3994.12926 -3994.02355 -3996.50060     0.83596    -0.53723     0.42053
  Local    1938.56868  1827.63846  2530.54723   -95.00603   435.26928   273.03324
  n-local -2700.71568 -2700.71568 -2700.71568     0.00000     0.00000     0.00000
  augment  1408.45818  1408.45818  1408.45818     0.00000     0.00000     0.00000
  Kinetic 10526.63064 10518.78807 10533.17794    -4.23110    -2.26029     0.34402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.14411   -19.75143   -12.00099     3.54705     9.50679     3.97787
  in kB     -11.46810   -14.03059    -8.52500     2.51968     6.75322     2.82571
  external pressure =      -11.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      7.25 kB
  Total+kin.     4.098       8.176       9.489       0.385       5.747       7.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20739421 eV

  energy  without entropy=    -1432.14987878  energy(sigma->0) =    -1432.18822240
 
 d Force =-0.3266608E+00[-0.462E+00,-0.192E+00]  d Energy =-0.3269725E+00 0.312E-03
 d Force =-0.4501874E+01[-0.651E+01,-0.250E+01]  d Ewald  =-0.4500196E+01-0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.207394  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.808707 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5446: real time    0.6174
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4628.11       4589.02

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time   15.7966: real time   17.6406


--------------------------------------- Iteration   1148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0777
    SETDIJ:  cpu time    0.0249: real time    0.0263
     EDDAV:  cpu time    3.8179: real time    3.8185
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.9474: real time    3.9875

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3141784E+00  (-0.9879702E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.9105701 magnetization 

  free energy =  -0.143189314218E+04  energy without entropy=  -0.143183081964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0847
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6412: real time    3.6415
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7832: real time    3.8206

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1443273E-01  (-0.1504018E-01)
 number of electron     896.0000142 magnetization 
 augmentation part      199.9068359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7506
  1.9426  1.8909  1.8909  1.5765  1.5765  1.2507  1.2507  1.2469  1.2469  0.8550
  0.8550  0.8432  0.5883  0.5883  0.6746  0.1708  0.4567  0.4567  0.5641  0.5641
  0.4547  0.4547  0.2878  0.2878  0.2987  0.2987  0.3866  0.3866  0.4282  0.4282
  0.4757  0.3717  0.3717  0.4253  0.4253

  free energy =  -0.143190757491E+04  energy without entropy=  -0.143184526267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0915
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3929: real time    3.4035
       DOS:  cpu time    0.0019: real time    0.0043
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5260: real time    3.5911

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.7083743E-03  (-0.8263738E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.9082245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  1.9345  1.8975  1.8975  1.6219  1.6219  1.4564  1.2248  1.2248  1.1791  0.8890
  0.8890  0.8372  0.6115  0.6115  0.7068  0.6090  0.6090  0.4669  0.4669  0.1660
  0.4196  0.4196  0.2941  0.2941  0.3817  0.3817  0.4745  0.4745  0.4068  0.4068
  0.3065  0.3065  0.4589  0.3705  0.3705  0.4270

  free energy =  -0.143190828329E+04  energy without entropy=  -0.143184613590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0944
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.5071: real time    2.5074
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    2.6368: real time    2.6954

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.7503793E-04  (-0.1029976E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.9075846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  1.9182  1.9182  1.6886  1.6886  1.5764  1.5764  1.2540  1.2540  1.1837  0.9620
  0.9620  0.8371  0.7564  0.7564  0.6106  0.6106  0.4708  0.4708  0.6070  0.6070
  0.1803  0.4198  0.4198  0.2841  0.2841  0.3036  0.3036  0.3871  0.3871  0.4193
  0.4193  0.3829  0.3829  0.4414  0.4414  0.4004  0.3652

  free energy =  -0.143190835833E+04  energy without entropy=  -0.143184622937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1148(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0800
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0037: real time    2.0040
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0806: real time    2.1114

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.9133830E-05  (-0.2132070E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.9075846 magnetization 

  free energy =  -0.143190836746E+04  energy without entropy=  -0.143184623017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5625
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0639: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16957.91753-16909.23255-17304.86871   110.83027  -228.01438  -100.62952
  Hartree  2742.18096  2825.68833  2474.91652    -7.71632  -208.29921  -150.61247
  E(xc)   -3994.32719 -3994.08831 -3996.74785     0.86878    -0.69348     0.25089
  Local    1935.89301  1807.72940  2550.02977   -96.48854   448.98784   254.40935
  n-local -2702.27660 -2702.27660 -2702.27660     0.00000     0.00000     0.00000
  augment  1408.32830  1408.32830  1408.32830     0.00000     0.00000     0.00000
  Kinetic 10527.64647 10519.97608 10535.04893    -3.80159    -2.26636     1.43431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.10405   -19.50682   -11.20112     3.69261     9.71441     4.85256
  in kB     -11.43965   -13.85683    -7.95681     2.62307     6.90071     3.44705
  external pressure =      -11.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      7.52 kB
  Total+kin.     4.323       8.318       9.911       0.639       5.756       7.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.90836746 eV

  energy  without entropy=    -1431.84623017  energy(sigma->0) =    -1431.88765503
 
 d Force =-0.2988043E+00[-0.433E+00,-0.164E+00]  d Energy =-0.2990267E+00 0.222E-03
 d Force =-0.3100771E+01[-0.510E+01,-0.111E+01]  d Ewald  =-0.3099142E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1199


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.908367  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.509680 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5441: real time    0.6516
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4629.23       4591.97

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   17.9385: real time   18.3924


--------------------------------------- Iteration   1149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0912
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.8144: real time    3.8147
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9453: real time    3.9958

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2812413E+00  (-0.9233164E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9148580 magnetization 

  free energy =  -0.143162711706E+04  energy without entropy=  -0.143156124544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6713: real time    3.6716
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8387

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1382482E-01  (-0.1442370E-01)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9139862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.1255  1.8826  1.8826  1.8292  1.5756  1.5756  1.2815  1.2815  1.1197  1.1197
  0.9320  0.8242  0.8242  0.8326  0.5911  0.5911  0.6096  0.6096  0.1498  0.4486
  0.4486  0.5550  0.5550  0.4136  0.4136  0.2920  0.2920  0.4192  0.4192  0.4271
  0.4271  0.4493  0.3871  0.3871  0.4148  0.3151  0.3151  0.3448  0.3219

  free energy =  -0.143164094189E+04  energy without entropy=  -0.143157499865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0933
    SETDIJ:  cpu time    0.0256: real time    0.0265
     EDDAV:  cpu time    3.3715: real time    3.3718
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5015: real time    3.5602

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.6512520E-03  (-0.7441890E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9140224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  2.0117  1.8936  1.8936  1.5874  1.5874  1.5571  1.1541  1.0750  1.0750  0.9336
  0.8706  0.8706  0.7083  0.7083  0.0923  0.5657  0.5657  0.5065  0.5065  0.5075
  0.5075  0.3616  0.3616  0.2565  0.2805  0.2805  0.3431  0.3431  0.4037  0.4037
  0.4545  0.4545  0.4088  0.4088  0.3448

  free energy =  -0.143164159314E+04  energy without entropy=  -0.143157562466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4399: real time    2.4401
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5038: real time    2.5457

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.7703960E-04  (-0.8618610E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9140224 magnetization 

  free energy =  -0.143164167018E+04  energy without entropy=  -0.143157568329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16955.40046-16897.47485-17317.55440   109.80460  -236.42481   -88.44929
  Hartree  2742.75053  2832.35500  2469.44059    -6.86493  -214.73893  -143.46901
  E(xc)   -3994.49040 -3994.11236 -3996.94463     0.90532    -0.83652     0.07002
  Local    1933.71850  1790.02717  2568.93862   -96.88441   464.14318   235.10128
  n-local -2703.64355 -2703.64355 -2703.64355     0.00000     0.00000     0.00000
  augment  1408.22627  1408.22627  1408.22627     0.00000     0.00000     0.00000
  Kinetic 10528.42521 10520.91520 10536.72051    -3.29763    -2.21971     2.49025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.04538   -19.33861   -10.44808     3.66296     9.92320     5.74326
  in kB     -11.39796   -13.73734    -7.42188     2.60201     7.04903     4.07977
  external pressure =      -10.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.76 kB
  Total+kin.     4.576       8.393      10.301       0.807       5.787       8.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.64167018 eV

  energy  without entropy=    -1431.57568329  energy(sigma->0) =    -1431.61967455
 
 d Force =-0.2665888E+00[-0.401E+00,-0.132E+00]  d Energy =-0.2666973E+00 0.108E-03
 d Force =-0.1590954E+01[-0.358E+01, 0.402E+00]  d Ewald  =-0.1589396E+01-0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1312


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.641670  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.242983 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5453: real time    0.6256
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4631.91       4589.72

    ORTHCH:  cpu time    0.2533: real time    0.2534
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7110: real time   16.1365


--------------------------------------- Iteration   1150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1178
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.8660: real time    3.8663
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9956: real time    4.0765

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2447893E+00  (-0.9444015E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.9206815 magnetization 

  free energy =  -0.143139680384E+04  energy without entropy=  -0.143132706987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0587: real time    0.0829
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5961: real time    3.5964
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7486: real time    3.7730

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1345631E-01  (-0.1409061E-01)
 number of electron     895.9999974 magnetization 
 augmentation part      199.9190156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  2.0306  1.8958  1.8958  1.5970  1.5970  1.5455  1.3139  1.0401  1.0401  0.9243
  0.9243  0.9513  0.8357  0.8357  0.0692  0.5086  0.5086  0.5853  0.5853  0.5880
  0.5070  0.5070  0.5159  0.2529  0.2849  0.2849  0.3803  0.3803  0.3261  0.3261
  0.3859  0.3859  0.4305  0.4305  0.4286  0.3782  0.3558

  free energy =  -0.143141026015E+04  energy without entropy=  -0.143134065350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0688: real time    0.1080
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4518: real time    3.4521
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6134: real time    3.6538

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.6447636E-03  (-0.7251269E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.9189307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  2.0196  1.9152  1.9152  1.5775  1.5775  1.5012  1.5012  1.0433  1.0433  0.9190
  0.9190  0.9589  0.8554  0.8554  0.0617  0.5104  0.5104  0.5961  0.5961  0.5904
  0.5105  0.5105  0.5255  0.5011  0.2541  0.2893  0.2893  0.3063  0.3063  0.3780
  0.3780  0.4288  0.4288  0.4273  0.4273  0.3639  0.3639  0.3557

  free energy =  -0.143141090491E+04  energy without entropy=  -0.143134120067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0820
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.3836: real time    2.3839
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4464: real time    2.4927

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6219288E-04  (-0.7687711E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.9189307 magnetization 

  free energy =  -0.143141096711E+04  energy without entropy=  -0.143134127919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16952.96984-16887.21940-17330.24055   107.53732  -245.49172   -75.93642
  Hartree  2742.58326  2838.13275  2463.98269    -6.35747  -221.71892  -135.83351
  E(xc)   -3994.61537 -3994.09742 -3997.09298     0.94472    -0.96932    -0.11084
  Local    1932.28552  1774.48651  2587.60315   -95.89678   480.36092   215.07161
  n-local -2704.76793 -2704.76793 -2704.76793     0.00000     0.00000     0.00000
  augment  1408.14898  1408.14898  1408.14898     0.00000     0.00000     0.00000
  Kinetic 10528.96562 10521.63925 10538.19472    -2.74304    -2.09837     3.44950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.00123   -19.30874    -9.80340     3.48475    10.08259     6.64034
  in kB     -11.36661   -13.71612    -6.96393     2.47542     7.16225     4.71702
  external pressure =      -10.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      7.94 kB
  Total+kin.     4.829       8.359      10.617       0.908       5.804       9.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.41096711 eV

  energy  without entropy=    -1431.34127919  energy(sigma->0) =    -1431.38773780
 
 d Force =-0.2307895E+00[-0.365E+00,-0.963E-01]  d Energy =-0.2307031E+00-0.864E-04
 d Force =-0.1809563E-02[-0.200E+01, 0.199E+01]  d Ewald  =-0.3552973E-03-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1382


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.410967  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.012280 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5409: real time    0.6694
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4627.83       4588.45

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7660: real time   16.2366


--------------------------------------- Iteration   1151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.1111
    SETDIJ:  cpu time    0.0260: real time    0.0284
     EDDAV:  cpu time    3.8195: real time    3.8198
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9516: real time    4.0240

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2069967E+00  (-0.1001787E-01)
 number of electron     896.0000055 magnetization 
 augmentation part      199.9238793 magnetization 

  free energy =  -0.143120390820E+04  energy without entropy=  -0.143113027299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0972
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6027: real time    3.6030
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0580: real time    0.0739
    MIXING:  cpu time    0.0079: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    3.7331: real time    3.8257

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1434553E-01  (-0.1495643E-01)
 number of electron     896.0000055 magnetization 
 augmentation part      199.9220985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7457
  2.0168  1.9434  1.7360  1.7360  1.4060  1.2316  1.2316  1.1134  0.9956  0.9956
  0.9677  0.9677  0.0403  0.6627  0.6627  0.6216  0.6216  0.5090  0.5090  0.4663
  0.4663  0.5070  0.5070  0.4116  0.4116  0.2720  0.2828  0.2828  0.3238  0.3238
  0.4026  0.4026  0.3870  0.3419  0.3419

  free energy =  -0.143121825373E+04  energy without entropy=  -0.143114453760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5084: real time    3.5087
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6362: real time    3.6720

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.7479144E-03  (-0.8390748E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.9209851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7441
  2.0325  1.9109  1.7310  1.7310  1.4235  1.2860  1.2860  1.0389  1.0389  1.1017
  0.9530  0.9530  0.0471  0.6951  0.6951  0.6464  0.6464  0.5238  0.5238  0.4339
  0.4339  0.5053  0.5053  0.4207  0.4207  0.4417  0.4417  0.2393  0.2694  0.3290
  0.3290  0.3858  0.3858  0.3139  0.3347  0.3347

  free energy =  -0.143121900165E+04  energy without entropy=  -0.143114548167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4144: real time    2.4147
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4782: real time    2.5117

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.7321349E-04  (-0.9761404E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.9209851 magnetization 

  free energy =  -0.143121907486E+04  energy without entropy=  -0.143114549977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16950.64455-16878.67631-17342.74512   104.01520  -255.17378   -63.16139
  Hartree  2741.70187  2842.55045  2458.76003    -6.04759  -229.32210  -127.86983
  E(xc)   -3994.70375 -3994.04594 -3997.19394     0.98731    -1.09106    -0.28695
  Local    1931.58247  1761.78603  2605.63078   -93.67479   497.67617   194.59626
  n-local -2705.62092 -2705.62092 -2705.62092     0.00000     0.00000     0.00000
  augment  1408.09851  1408.09851  1408.09851     0.00000     0.00000     0.00000
  Kinetic 10529.22632 10522.12661 10539.38565    -2.16723    -1.90728     4.26172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.99152   -19.41304    -9.31648     3.11290    10.18195     7.53982
  in kB     -11.35971   -13.79021    -6.61804     2.21128     7.23283     5.35597
  external pressure =      -10.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      8.04 kB
  Total+kin.     5.064       8.218      10.829       0.906       5.802      10.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.21907486 eV

  energy  without entropy=    -1431.14549977  energy(sigma->0) =    -1431.19454983
 
 d Force =-0.1919796E+00[-0.327E+00,-0.573E-01]  d Energy =-0.1918922E+00-0.873E-04
 d Force = 0.1634985E+01[-0.371E+00, 0.364E+01]  d Ewald  = 0.1636281E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.219075  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.820387 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5394: real time    0.6460
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4628.11       4588.31

    ORTHCH:  cpu time    0.2645: real time    0.2646
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7857: real time   16.2144


--------------------------------------- Iteration   1152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0732
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7993: real time    3.7996
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9300: real time    3.9625

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1635365E+00  (-0.7059790E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.9242933 magnetization 

  free energy =  -0.143105546513E+04  energy without entropy=  -0.143097825391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0783
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6057: real time    3.6060
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7354: real time    3.7793

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1155835E-01  (-0.1218590E-01)
 number of electron     896.0000253 magnetization 
 augmentation part      199.9225939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7481
  2.0024  1.9522  1.6537  1.6537  1.4451  1.3512  1.3512  1.1727  1.1727  1.0999
  0.9595  0.9595  0.8155  0.8155  0.0899  0.7277  0.5111  0.5111  0.4568  0.4568
  0.5648  0.5550  0.5550  0.5300  0.2692  0.2692  0.4173  0.4173  0.4632  0.4632
  0.2763  0.3277  0.3277  0.3210  0.3686  0.3686  0.3883  0.3883

  free energy =  -0.143106702348E+04  energy without entropy=  -0.143098969566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0674
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4658: real time    3.4662
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0607: real time    0.0610
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6056: real time    3.6530

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5560751E-03  (-0.6973089E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.9225544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7483
  2.0209  1.8710  1.5352  1.5257  1.5257  1.4463  1.4463  1.3188  1.3188  1.1003
  0.9672  0.9672  0.8244  0.8244  0.6618  0.6618  0.1323  0.5063  0.5063  0.5605
  0.5605  0.4572  0.4572  0.5130  0.3969  0.3969  0.2450  0.2693  0.2693  0.4626
  0.4626  0.4374  0.3802  0.3802  0.3471  0.3471  0.3275  0.3624  0.3921

  free energy =  -0.143106757955E+04  energy without entropy=  -0.143099036811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0977
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4106: real time    2.4108
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4751: real time    2.5138

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4103903E-04  (-0.8531809E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.9225544 magnetization 

  free energy =  -0.143106762059E+04  energy without entropy=  -0.143099039727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0408: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16948.45056-16872.04072-17354.86358    99.24740  -265.42759   -50.20434
  Hartree  2740.33562  2845.12756  2453.76881    -5.94857  -237.14027  -119.65571
  E(xc)   -3994.75661 -3993.95239 -3997.24597     1.03500    -1.19771    -0.45255
  Local    1931.37569  1752.63496  2622.80384   -90.15898   515.61441   173.85293
  n-local -2706.21614 -2706.21614 -2706.21614     0.00000     0.00000     0.00000
  augment  1408.06816  1408.06816  1408.06816     0.00000     0.00000     0.00000
  Kinetic 10529.25537 10522.41289 10540.25938    -1.58702    -1.65974     4.88365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.01994   -19.59715    -9.05698     2.58783    10.18910     8.42398
  in kB     -11.37989   -13.92100    -6.43370     1.83829     7.23791     5.98404
  external pressure =      -10.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      8.06 kB
  Total+kin.     5.275       8.008      10.890       0.828       5.760      10.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.06762059 eV

  energy  without entropy=    -1430.99039727  energy(sigma->0) =    -1431.04187949
 
 d Force =-0.1516593E+00[-0.287E+00,-0.165E-01]  d Energy =-0.1514543E+00-0.205E-03
 d Force = 0.3287802E+01[ 0.127E+01, 0.531E+01]  d Ewald  = 0.3288917E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.067621  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.668933 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5364: real time    0.6744
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4632.05       4587.47

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7055: real time   16.1090


--------------------------------------- Iteration   1153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0788
    SETDIJ:  cpu time    0.0242: real time    0.0251
     EDDAV:  cpu time    3.7616: real time    3.7620
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8894: real time    3.9296

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1222635E+00  (-0.6668847E-02)
 number of electron     896.0000458 magnetization 
 augmentation part      199.9246801 magnetization 

  free energy =  -0.143094531610E+04  energy without entropy=  -0.143086590139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0818
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6339: real time    3.6342
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7739: real time    3.8091

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1103773E-01  (-0.1174102E-01)
 number of electron     896.0000458 magnetization 
 augmentation part      199.9184162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.0520  2.0520  1.7772  1.6521  1.6521  1.4456  1.4456  1.0992  1.0098  1.0098
  0.8630  0.8630  0.7020  0.7020  0.6770  0.6770  0.4934  0.4934  0.2642  0.2642
  0.4595  0.4595  0.3711  0.3711  0.4757  0.4757  0.4791  0.2868  0.2868  0.3975
  0.3975  0.3554  0.3554  0.3385  0.4182  0.3828

  free energy =  -0.143095635383E+04  energy without entropy=  -0.143087698725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0828
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5147: real time    3.5150
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6438: real time    3.6923

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4824443E-03  (-0.7007568E-03)
 number of electron     896.0000458 magnetization 
 augmentation part      199.9208071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  1.9919  1.9919  1.8671  1.6529  1.6529  1.4398  1.4398  1.1016  1.0053  1.0053
  0.8537  0.8537  0.7652  0.7652  0.7535  0.4833  0.4833  0.6442  0.2840  0.2840
  0.5612  0.5612  0.4630  0.4630  0.3700  0.3700  0.4724  0.4724  0.2841  0.2841
  0.3896  0.3896  0.4173  0.3940  0.3360  0.3360  0.3648

  free energy =  -0.143095683627E+04  energy without entropy=  -0.143087744273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0845
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4776: real time    2.4779
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5550: real time    2.5903

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1548074E-04  (-0.9735775E-04)
 number of electron     896.0000458 magnetization 
 augmentation part      199.9208071 magnetization 

  free energy =  -0.143095685175E+04  energy without entropy=  -0.143087750823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16946.42193-16867.48783-17366.37359    93.26922  -276.20594   -37.15741
  Hartree  2738.86048  2846.51442  2449.28270    -5.73663  -245.95323  -111.21252
  E(xc)   -3994.77846 -3993.82725 -3997.25391     1.08978    -1.28932    -0.60453
  Local    1931.36772  1746.57786  2638.75971   -85.69482   534.94651   152.96031
  n-local -2706.52480 -2706.52480 -2706.52480     0.00000     0.00000     0.00000
  augment  1408.02199  1408.02199  1408.02199     0.00000     0.00000     0.00000
  Kinetic 10529.05299 10522.49681 10540.73922    -1.03420    -1.38992     5.28637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.05349   -19.86027    -8.98016     1.89335    10.10811     9.27222
  in kB     -11.40373   -14.10790    -6.37913     1.34496     7.18038     6.58660
  external pressure =      -10.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.02 kB
  Total+kin.     5.481       7.728      10.837       0.655       5.680      11.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.95685175 eV

  energy  without entropy=    -1430.87750823  energy(sigma->0) =    -1430.93040391
 
 d Force =-0.1112555E+00[-0.247E+00, 0.248E-01]  d Energy =-0.1107688E+00-0.487E-03
 d Force = 0.4927781E+01[ 0.289E+01, 0.697E+01]  d Ewald  = 0.4928667E+01-0.886E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0207

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.956852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.558164 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5429: real time    0.6497
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4630.78       4588.88

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.8265: real time   16.2122


--------------------------------------- Iteration   1154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0903
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7912: real time    3.7916
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9211: real time    3.9731

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8348610E-01  (-0.7468039E-02)
 number of electron     896.0000549 magnetization 
 augmentation part      199.9207624 magnetization 

  free energy =  -0.143087335017E+04  energy without entropy=  -0.143079409313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0276
     EDDAV:  cpu time    3.6514: real time    3.6518
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7828: real time    3.8206

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1174649E-01  (-0.1267197E-01)
 number of electron     896.0000549 magnetization 
 augmentation part      199.9159810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.0053  2.0053  1.8489  1.7124  1.7124  1.5167  1.5167  1.1433  1.1433  1.0708
  0.9277  0.9277  0.8692  0.8692  0.6991  0.6991  0.6509  0.6509  0.4622  0.4622
  0.4910  0.4910  0.5662  0.2904  0.2904  0.3622  0.3622  0.4483  0.4483  0.4463
  0.2888  0.3182  0.3182  0.3881  0.3881  0.3754  0.3754  0.3520  0.3850

  free energy =  -0.143088509667E+04  energy without entropy=  -0.143080569049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0818
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5715: real time    3.5718
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7009: real time    3.7480

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5478997E-03  (-0.7729925E-03)
 number of electron     896.0000549 magnetization 
 augmentation part      199.9174136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  1.9488  1.8916  1.7401  1.7401  1.5641  1.5641  1.2836  1.2836  0.9537  0.9537
  0.9622  0.9622  0.6884  0.6884  0.5495  0.5495  0.5753  0.4573  0.4573  0.4211
  0.4211  0.5011  0.4646  0.4646  0.3646  0.3646  0.3422  0.3422  0.4367  0.4367
  0.2875  0.3222  0.3222  0.3502  0.4079

  free energy =  -0.143088564457E+04  energy without entropy=  -0.143080650240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0909
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5876: real time    2.5878
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.7178: real time    2.7725

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.4886641E-04  (-0.1146605E-03)
 number of electron     896.0000549 magnetization 
 augmentation part      199.9172842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  1.9819  1.8620  1.7170  1.7170  1.5422  1.5422  1.4730  1.4730  1.0247  1.0247
  0.8989  0.8989  0.6826  0.6826  0.7535  0.7535  0.4826  0.4826  0.5763  0.4541
  0.4541  0.4801  0.4801  0.4965  0.2750  0.2750  0.3838  0.3838  0.3143  0.3143
  0.3552  0.3552  0.3401  0.4318  0.4318  0.4069

  free energy =  -0.143088569343E+04  energy without entropy=  -0.143080632755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1154(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.1220
    SETDIJ:  cpu time    0.0257: real time    0.0273
     EDDAV:  cpu time    2.1096: real time    2.1099
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1836: real time    2.2616

 eigenvalue-minimisations  :   848
 total energy-change (2. order) : 0.5477181E-04  (-0.4140738E-04)
 number of electron     896.0000549 magnetization 
 augmentation part      199.9172842 magnetization 

  free energy =  -0.143088563866E+04  energy without entropy=  -0.143080635341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5565: real time    0.5569
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16944.59866-16865.16224-17377.04416    86.14675  -287.45549   -24.12670
  Hartree  2735.93032  2846.91712  2445.50980    -6.26320  -254.90020  -102.59815
  E(xc)   -3994.77922 -3993.69234 -3997.23218     1.15218    -1.36028    -0.74133
  Local    1932.84118  1743.39732  2652.91347   -79.37776   554.71343   132.03682
  n-local -2706.59216 -2706.59216 -2706.59216     0.00000     0.00000     0.00000
  augment  1407.95838  1407.95838  1407.95838     0.00000     0.00000     0.00000
  Kinetic 10528.68677 10522.43003 10540.81632    -0.54871    -1.11430     5.48462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.18487   -20.37538    -9.30200     1.10926     9.88316    10.05525
  in kB     -11.49706   -14.47382    -6.60775     0.78797     7.02058     7.14283
  external pressure =      -10.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.80 kB
  Total+kin.     5.612       7.255      10.519       0.440       5.523      11.747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.88563866 eV

  energy  without entropy=    -1430.80635341  energy(sigma->0) =    -1430.85921024
 
 d Force =-0.7194847E-01[-0.209E+00, 0.650E-01]  d Energy =-0.7121309E-01-0.735E-03
 d Force = 0.6520581E+01[ 0.446E+01, 0.859E+01]  d Ewald  = 0.6521226E+01-0.645E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1385


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.885639  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.486951 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5339: real time    0.8744
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4632.47       4583.95

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   18.2671: real time   19.0075


--------------------------------------- Iteration   1155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0923
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8825: real time    3.8837
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    4.0124: real time    4.0675

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.4568131E-01  (-0.8119547E-02)
 number of electron     896.0000473 magnetization 
 augmentation part      199.9114239 magnetization 

  free energy =  -0.143084001213E+04  energy without entropy=  -0.143076322895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0849
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.6352: real time    3.6356
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7664: real time    3.8143

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1175081E-01  (-0.1287529E-01)
 number of electron     896.0000473 magnetization 
 augmentation part      199.9071996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1413  1.7414  1.7414  1.8449  1.6406  1.6406  1.6708  1.1936  1.1936  1.0492
  0.9851  0.9851  0.8491  0.8491  0.7552  0.7552  0.4706  0.4706  0.4750  0.4750
  0.5491  0.5491  0.2872  0.2872  0.3390  0.3390  0.4847  0.4847  0.3857  0.3857
  0.3046  0.4557  0.4557  0.3329  0.3686  0.3686  0.4319  0.3935

  free energy =  -0.143085176293E+04  energy without entropy=  -0.143077532146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0939
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5121: real time    3.5142
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6545: real time    3.7038

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4981698E-03  (-0.8123963E-03)
 number of electron     896.0000473 magnetization 
 augmentation part      199.9090327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1925  1.7055  1.7055  1.8554  1.6520  1.6520  1.6781  1.1956  1.1956  1.0712
  0.9984  0.9984  0.8215  0.8215  0.7683  0.7683  0.7914  0.4736  0.4736  0.5618
  0.4781  0.4781  0.4881  0.4881  0.3490  0.3490  0.2979  0.2979  0.4632  0.4160
  0.4160  0.3775  0.3775  0.2974  0.3106  0.4198  0.3928  0.3928  0.3646

  free energy =  -0.143085226110E+04  energy without entropy=  -0.143077580865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0844
    SETDIJ:  cpu time    0.0247: real time    0.0259
     EDDAV:  cpu time    2.4228: real time    2.4230
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5021: real time    2.5355

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3651689E-04  (-0.9999534E-04)
 number of electron     896.0000473 magnetization 
 augmentation part      199.9090327 magnetization 

  free energy =  -0.143085229762E+04  energy without entropy=  -0.143077586182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16943.03154-16865.17122-17386.64097    77.97535  -299.11102   -11.23549
  Hartree  2733.06592  2844.85527  2442.22681    -6.86180  -264.04633   -94.14374
  E(xc)   -3994.77838 -3993.53762 -3997.18500     1.22209    -1.41382    -0.86425
  Local    1934.26613  1744.83472  2665.28277   -71.98405   574.89399   111.53863
  n-local -2706.43241 -2706.43241 -2706.43241     0.00000     0.00000     0.00000
  augment  1407.84560  1407.84560  1407.84560     0.00000     0.00000     0.00000
  Kinetic 10528.23814 10522.18899 10540.47156    -0.15330    -0.85381     5.49388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.45802   -21.04816   -10.06311     0.19830     9.46900    10.78903
  in kB     -11.69109   -14.95173    -7.14841     0.14086     6.72638     7.66407
  external pressure =      -11.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.40 kB
  Total+kin.     5.633       6.655       9.913       0.147       5.259      12.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.85229762 eV

  energy  without entropy=    -1430.77586182  energy(sigma->0) =    -1430.82681902
 
 d Force =-0.3367713E-01[-0.171E+00, 0.103E+00]  d Energy =-0.3334104E-01-0.336E-03
 d Force = 0.8038231E+01[ 0.595E+01, 0.101E+02]  d Ewald  = 0.8038576E+01-0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.852298  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.453610 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5408: real time    0.7061
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4633.88       4581.98

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.9015: real time   16.3528


--------------------------------------- Iteration   1156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0724
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8170: real time    3.8173
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9463: real time    3.9795

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1066760E-01  (-0.7742171E-02)
 number of electron     896.0000274 magnetization 
 augmentation part      199.9011095 magnetization 

  free energy =  -0.143084159350E+04  energy without entropy=  -0.143077105455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0722
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6474: real time    3.6476
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8135

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1146596E-01  (-0.1231261E-01)
 number of electron     896.0000274 magnetization 
 augmentation part      199.9005869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.1246  1.7118  1.7118  1.8426  1.7055  1.5225  1.5225  1.0927  1.0927  1.1648
  1.1648  0.9516  0.9516  0.7879  0.7879  0.5301  0.5301  0.5713  0.5713  0.4858
  0.4858  0.4183  0.4183  0.4782  0.4782  0.4395  0.4395  0.3542  0.3542  0.3441
  0.3441  0.3119  0.3119  0.3867  0.3867  0.3558

  free energy =  -0.143085305947E+04  energy without entropy=  -0.143078234629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0742
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6160: real time    3.6163
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7455: real time    3.7851

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3855689E-03  (-0.7990149E-03)
 number of electron     896.0000274 magnetization 
 augmentation part      199.9012026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.1245  1.7216  1.7216  1.8492  1.7138  1.5253  1.5253  1.1918  1.1918  1.0990
  1.0990  0.8913  0.8913  0.6791  0.6791  0.8153  0.8153  0.5550  0.5550  0.4854
  0.4854  0.4335  0.4335  0.4954  0.4954  0.3718  0.3718  0.3484  0.3484  0.2928
  0.3110  0.4269  0.4269  0.3486  0.3486  0.3907  0.3907

  free energy =  -0.143085344503E+04  energy without entropy=  -0.143078252518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0861
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5936: real time    2.5939
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    2.7243: real time    2.7742

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2827677E-05  (-0.1025827E-03)
 number of electron     896.0000274 magnetization 
 augmentation part      199.9011855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.0784  1.9095  1.7393  1.7393  1.7139  1.5642  1.4525  1.4525  1.0944  1.0944
  1.0680  1.0680  0.8999  0.8999  0.8815  0.8815  0.7178  0.4922  0.4922  0.4851
  0.4851  0.4747  0.4747  0.5141  0.5141  0.4047  0.4047  0.4293  0.4293  0.2979
  0.2979  0.3630  0.3630  0.3640  0.3640  0.3100  0.3431  0.3617

  free energy =  -0.143085344786E+04  energy without entropy=  -0.143078260274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1156(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0703
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.0209: real time    2.0211
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.0939: real time    2.1195

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.5256927E-04  (-0.2557377E-04)
 number of electron     896.0000274 magnetization 
 augmentation part      199.9011855 magnetization 

  free energy =  -0.143085339529E+04  energy without entropy=  -0.143078245182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5681: real time    0.5684
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16941.77490-16867.58116-17394.94448    68.88426  -311.09797     1.38060
  Hartree  2729.39030  2841.82017  2439.62513    -7.74812  -273.56537   -85.51024
  E(xc)   -3994.74526 -3993.33668 -3997.07955     1.29187    -1.44897    -0.96323
  Local    1936.78298  1749.57229  2675.73714   -63.39311   595.62138    91.33606
  n-local -2706.11714 -2706.11714 -2706.11714     0.00000     0.00000     0.00000
  augment  1407.81366  1407.81366  1407.81366     0.00000     0.00000     0.00000
  Kinetic 10527.77027 10521.82755 10539.76343     0.15684    -0.62076     5.32807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.51156   -21.63279   -10.83330    -0.80827     8.88831    11.57126
  in kB     -11.72912   -15.36703    -7.69552    -0.57416     6.31388     8.21974
  external pressure =      -11.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.08 kB
  Total+kin.     5.796       6.104       9.328      -0.208       4.903      12.633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.85339529 eV

  energy  without entropy=    -1430.78245182  energy(sigma->0) =    -1430.82974747
 
 d Force = 0.1552925E-02[-0.138E+00, 0.141E+00]  d Energy = 0.1097672E-02 0.455E-03
 d Force = 0.9456697E+01[ 0.734E+01, 0.116E+02]  d Ewald  = 0.9456742E+01-0.457E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.853395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.454708 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5436: real time    0.6785
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4635.56       4585.64

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   18.2792: real time   18.7234


--------------------------------------- Iteration   1157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0892
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8115: real time    3.8119
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9410: real time    3.9913

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1949055E-01  (-0.6781874E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8985742 magnetization 

  free energy =  -0.143087293841E+04  energy without entropy=  -0.143080885667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0766
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6620: real time    3.6623
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0604
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8348

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1128086E-01  (-0.1208217E-01)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8985287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8288
  2.2052  2.0346  1.7134  1.7134  1.7955  1.6600  1.2547  1.2547  1.2167  1.1181
  1.1181  0.9197  0.9197  0.8031  0.8031  0.6603  0.4273  0.4273  0.5260  0.5260
  0.4684  0.4684  0.2734  0.4591  0.4418  0.4418  0.4229  0.4229  0.3871  0.3871
  0.3314  0.3314  0.3517  0.3614  0.3614

  free energy =  -0.143088421928E+04  energy without entropy=  -0.143082038869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4240: real time    3.4243
       DOS:  cpu time    0.0018: real time    0.0051
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5583: real time    3.5938

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5016312E-03  (-0.6673385E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8971007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8230
  2.1677  2.0377  1.7976  1.7096  1.7096  1.6600  1.2718  1.2718  1.2170  1.1212
  1.1212  0.9583  0.9583  0.7221  0.7221  0.7330  0.5483  0.5483  0.5776  0.5776
  0.4160  0.4160  0.4542  0.4542  0.2736  0.3171  0.3171  0.4249  0.4249  0.3765
  0.3765  0.4140  0.4140  0.3951  0.3618  0.3618

  free energy =  -0.143088472091E+04  energy without entropy=  -0.143082081050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0850
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4179: real time    2.4181
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4826: real time    2.5296

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4724340E-04  (-0.8114391E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8971007 magnetization 

  free energy =  -0.143088476815E+04  energy without entropy=  -0.143082087858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0575
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16940.89633-16872.40763-17401.75142    59.03211  -323.32748    13.57013
  Hartree  2725.39286  2837.17370  2437.89929    -8.99754  -283.28288   -76.89298
  E(xc)   -3994.67500 -3993.08941 -3996.92765     1.37078    -1.45990    -1.04006
  Local    1940.01293  1758.34379  2683.83372   -53.58283   616.73076    71.75524
  n-local -2705.67780 -2705.67780 -2705.67780     0.00000     0.00000     0.00000
  augment  1407.86867  1407.86867  1407.86867     0.00000     0.00000     0.00000
  Kinetic 10527.30734 10521.40135 10538.80785     0.36774    -0.41986     5.03726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.29880   -22.01882   -11.57882    -1.80973     8.24064    12.42959
  in kB     -11.57799   -15.64125    -8.22511    -1.28556     5.85381     8.82946
  external pressure =      -11.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.87 kB
  Total+kin.     6.132       5.676       8.790      -0.562       4.524      13.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.88476815 eV

  energy  without entropy=    -1430.82087858  energy(sigma->0) =    -1430.86347163
 
 d Force = 0.3164588E-01[-0.109E+00, 0.173E+00]  d Energy = 0.3137286E-01 0.273E-03
 d Force = 0.1075527E+02[ 0.860E+01, 0.129E+02]  d Ewald  = 0.1075502E+02 0.257E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1558


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.884768  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.486081 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5461: real time    0.7098
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4634.16       4584.09

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.7459: real time   16.2658


--------------------------------------- Iteration   1158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0704
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8343: real time    3.8346
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    3.9636: real time    3.9972

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4559511E-01  (-0.7309132E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8962318 magnetization 

  free energy =  -0.143093031602E+04  energy without entropy=  -0.143087346128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0871
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.6319: real time    3.6322
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8144

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1131731E-01  (-0.1227844E-01)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8866190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  2.2139  2.0238  1.8153  1.7145  1.7145  1.6569  1.2991  1.2991  1.1617  1.1617
  1.2216  0.9583  0.9583  0.7840  0.7840  0.7306  0.6723  0.6723  0.6301  0.4417
  0.4417  0.4923  0.4923  0.4661  0.4661  0.4801  0.2711  0.4311  0.4311  0.3755
  0.3755  0.3214  0.3214  0.3255  0.4049  0.4049  0.3686  0.3819

  free energy =  -0.143094163333E+04  energy without entropy=  -0.143088463001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0812
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4650: real time    3.4653
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5955: real time    3.6414

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4683668E-03  (-0.7333275E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8900311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.2321  2.0228  1.8419  1.6935  1.6935  1.5521  1.3012  1.2652  1.2652  1.1726
  1.1726  0.9601  0.9601  0.8186  0.8186  0.7412  0.7412  0.7356  0.5824  0.5824
  0.4783  0.4783  0.4406  0.4406  0.4403  0.4403  0.2702  0.3215  0.3215  0.3753
  0.3753  0.4127  0.4127  0.4413  0.3269  0.4048  0.3668  0.3758  0.3758

  free energy =  -0.143094210170E+04  energy without entropy=  -0.143088514192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0900
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.6123: real time    2.6126
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.6758: real time    2.7302

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.2484353E-04  (-0.9599138E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8900311 magnetization 

  free energy =  -0.143094212654E+04  energy without entropy=  -0.143088508746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0630: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0442
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16940.47024-16879.61469-17406.88832    48.60001  -335.70150    25.16972
  Hartree  2720.98519  2831.18384  2437.06537   -10.56949  -293.13845   -68.59258
  E(xc)   -3994.61581 -3992.84471 -3996.76979     1.44610    -1.44613    -1.10979
  Local    1943.89364  1770.69529  2689.26525   -42.77833   638.00643    53.04315
  n-local -2705.11114 -2705.11114 -2705.11114     0.00000     0.00000     0.00000
  augment  1407.87235  1407.87235  1407.87235     0.00000     0.00000     0.00000
  Kinetic 10526.78821 10520.86520 10537.56913     0.49657    -0.28092     4.69650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.28929   -22.58534   -12.62862    -2.80514     7.43942    13.20701
  in kB     -11.57123   -16.04368    -8.97085    -1.99265     5.28466     9.38171
  external pressure =      -12.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      6.49 kB
  Total+kin.     6.304       5.104       8.067      -0.921       4.060      13.530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.94212654 eV

  energy  without entropy=    -1430.88508746  energy(sigma->0) =    -1430.92311351
 
 d Force = 0.5737058E-01[-0.848E-01, 0.200E+00]  d Energy = 0.5735839E-01 0.122E-04
 d Force = 0.1191836E+02[ 0.973E+01, 0.141E+02]  d Ewald  = 0.1191784E+02 0.515E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.2265


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.942127  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.543439 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5377: real time    0.7139
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4634.72       4589.30

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.9671: real time   16.5221


--------------------------------------- Iteration   1159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.1106
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7917: real time    3.7921
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9231: real time    3.9943

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6853906E-01  (-0.6618739E-02)
 number of electron     895.9999676 magnetization 
 augmentation part      199.8812099 magnetization 

  free energy =  -0.143101064076E+04  energy without entropy=  -0.143096013648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0926
    SETDIJ:  cpu time    0.0243: real time    0.0246
     EDDAV:  cpu time    3.6927: real time    3.6930
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8215: real time    3.8786

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1023848E-01  (-0.1094684E-01)
 number of electron     895.9999676 magnetization 
 augmentation part      199.8780750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.1175  1.9806  1.9806  1.9753  1.4319  1.4319  1.3789  1.3789  1.1348  1.1348
  0.9207  0.9207  0.8644  0.8644  0.6723  0.6723  0.7039  0.6109  0.6109  0.4747
  0.4747  0.4564  0.4564  0.4925  0.2663  0.3697  0.3697  0.3352  0.3352  0.3273
  0.3549  0.3549  0.3750  0.4150  0.4099  0.4099

  free energy =  -0.143102087924E+04  energy without entropy=  -0.143096997359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0825
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.4118: real time    3.4134
       DOS:  cpu time    0.0022: real time    0.0119
    CHARGE:  cpu time    0.0591: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5427: real time    3.6012

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4450541E-03  (-0.6589674E-03)
 number of electron     895.9999676 magnetization 
 augmentation part      199.8799635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  2.1156  1.9731  1.9731  1.9621  1.5198  1.5198  1.5799  1.2935  1.1127  1.1127
  0.7258  0.7258  0.9239  0.9239  0.8548  0.8548  0.7042  0.6380  0.6380  0.5031
  0.5031  0.4576  0.4576  0.3880  0.3880  0.2663  0.4926  0.3295  0.3295  0.3264
  0.4193  0.4193  0.3625  0.3625  0.3774  0.4041  0.4041

  free energy =  -0.143102132429E+04  energy without entropy=  -0.143097059522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0853
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3669: real time    2.3671
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4318: real time    2.4810

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5406873E-04  (-0.8426726E-04)
 number of electron     895.9999676 magnetization 
 augmentation part      199.8799635 magnetization 

  free energy =  -0.143102137836E+04  energy without entropy=  -0.143097062864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16940.57385-16889.11039-17410.21840    37.78773  -348.11567    36.00778
  Hartree  2716.21828  2823.56447  2436.77800   -12.47119  -302.82987   -60.28271
  E(xc)   -3994.55202 -3992.59456 -3996.60317     1.52870    -1.40694    -1.16183
  Local    1948.50767  1786.83435  2692.30166   -31.05551   659.09182    35.07986
  n-local -2704.43600 -2704.43600 -2704.43600     0.00000     0.00000     0.00000
  augment  1407.87287  1407.87287  1407.87287     0.00000     0.00000     0.00000
  Kinetic 10526.27102 10520.27902 10536.22842     0.51722    -0.18771     4.32839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.32350   -23.22172   -13.70809    -3.69304     6.55162    13.97148
  in kB     -11.59553   -16.49574    -9.73765    -2.62338     4.65400     9.92475
  external pressure =      -12.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      6.08 kB
  Total+kin.     6.424       4.468       7.357      -1.223       3.556      13.931


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.02137836 eV

  energy  without entropy=    -1430.97062864  energy(sigma->0) =    -1431.00446179
 
 d Force = 0.7932905E-01[-0.638E-01, 0.222E+00]  d Energy = 0.7925182E-01 0.772E-04
 d Force = 0.1293021E+02[ 0.107E+02, 0.151E+02]  d Ewald  = 0.1292948E+02 0.734E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.021378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.622691 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5490: real time    0.7111
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4637.53       4587.61

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6966: real time   16.2038


--------------------------------------- Iteration   1160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0895
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7648: real time    3.7653
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8974: real time    3.9457

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8828008E-01  (-0.5029719E-02)
 number of electron     895.9999599 magnetization 
 augmentation part      199.8734796 magnetization 

  free energy =  -0.143110960437E+04  energy without entropy=  -0.143106381514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0780
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6515: real time    3.6518
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7816: real time    3.8242

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8763074E-02  (-0.9581211E-02)
 number of electron     895.9999599 magnetization 
 augmentation part      199.8682113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.1601  1.9713  1.9713  1.9455  1.7569  1.5837  1.5837  1.4130  1.1316  1.1316
  0.8182  0.8182  0.9031  0.9031  0.8435  0.8435  0.6251  0.6251  0.6963  0.6963
  0.4494  0.4494  0.4600  0.4600  0.5159  0.5159  0.2737  0.4421  0.4421  0.3969
  0.3969  0.3321  0.3321  0.3499  0.3499  0.3357  0.3786  0.3786  0.3979

  free energy =  -0.143111836745E+04  energy without entropy=  -0.143107247360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0892
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3807: real time    3.3810
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5330: real time    3.5642

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3488922E-03  (-0.5603426E-03)
 number of electron     895.9999599 magnetization 
 augmentation part      199.8705126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.1336  2.1336  1.9674  1.7104  1.7104  1.6564  1.3205  1.0664  1.0664  0.9364
  0.9364  0.9594  0.9594  0.6764  0.6764  0.6871  0.6871  0.5077  0.5077  0.5488
  0.5488  0.4612  0.4612  0.3222  0.3222  0.2939  0.3204  0.3204  0.3227  0.4322
  0.4061  0.4061  0.3900  0.3900  0.3705

  free energy =  -0.143111871634E+04  energy without entropy=  -0.143107316648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0755
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3165: real time    2.3167
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3802: real time    2.4205

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3092430E-04  (-0.7186683E-04)
 number of electron     895.9999599 magnetization 
 augmentation part      199.8705126 magnetization 

  free energy =  -0.143111874726E+04  energy without entropy=  -0.143107305531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16941.28582-16900.74678-17411.65164    26.80533  -360.46075    45.91521
  Hartree  2710.90046  2814.76561  2437.93151   -14.45669  -312.56902   -52.34949
  E(xc)   -3994.47948 -3992.34335 -3996.43208     1.60469    -1.34796    -1.20682
  Local    1954.25112  1806.26578  2691.97919   -18.93377   680.07713    18.31861
  n-local -2703.66323 -2703.66323 -2703.66323     0.00000     0.00000     0.00000
  augment  1407.86891  1407.86891  1407.86891     0.00000     0.00000     0.00000
  Kinetic 10525.65838 10519.62407 10534.80885     0.46904    -0.10160     4.01240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.38114   -23.86046   -14.78997    -4.51140     5.59781    14.68991
  in kB     -11.63648   -16.94947   -10.50618    -3.20471     3.97645    10.43510
  external pressure =      -13.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.67 kB
  Total+kin.     6.504       3.818       6.678      -1.501       3.025      14.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.11874726 eV

  energy  without entropy=    -1431.07305531  energy(sigma->0) =    -1431.10351661
 
 d Force = 0.9751138E-01[-0.467E-01, 0.242E+00]  d Energy = 0.9736890E-01 0.142E-03
 d Force = 0.1378250E+02[ 0.115E+02, 0.160E+02]  d Ewald  = 0.1378162E+02 0.881E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1585


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.118747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.720060 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5464: real time    0.7051
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4635.56       4591.97

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.5703: real time   16.0573


--------------------------------------- Iteration   1161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0730
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.7753: real time    3.7756
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9052: real time    3.9409

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1022040E+00  (-0.5232376E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.8618737 magnetization 

  free energy =  -0.143122092030E+04  energy without entropy=  -0.143117949766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.0892
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8093: real time    3.8421

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9209923E-02  (-0.9951027E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.8626367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.0939  2.0939  2.0670  1.7581  1.7581  1.6048  1.2972  1.2972  1.0590  1.0590
  0.9358  0.9358  0.9161  0.7170  0.7170  0.7585  0.7585  0.5048  0.5048  0.6232
  0.6232  0.4330  0.4330  0.3354  0.3354  0.3100  0.3100  0.3262  0.3262  0.4578
  0.4334  0.4334  0.3688  0.3688  0.3950  0.3950  0.3808

  free energy =  -0.143123013022E+04  energy without entropy=  -0.143118874266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.1021
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.4077: real time    3.4082
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0080: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5613: real time    3.6079

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4020741E-03  (-0.5622591E-03)
 number of electron     895.9999666 magnetization 
 augmentation part      199.8623448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.1288  2.1288  2.0127  1.8404  1.7370  1.7370  1.4379  1.1008  1.0425  1.0425
  1.0230  1.0230  0.9144  0.7520  0.7520  0.7342  0.7342  0.5145  0.5145  0.6358
  0.5278  0.5278  0.5590  0.4244  0.4244  0.3452  0.3452  0.3029  0.3261  0.3261
  0.3303  0.3303  0.3972  0.3972  0.3890  0.3890  0.4406  0.4406

  free energy =  -0.143123053229E+04  energy without entropy=  -0.143118902127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0646: real time    0.0961
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2683: real time    2.2685
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3602: real time    2.3927

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3803906E-04  (-0.6587968E-04)
 number of electron     895.9999666 magnetization 
 augmentation part      199.8623448 magnetization 

  free energy =  -0.143123057033E+04  energy without entropy=  -0.143118919625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16942.68179-16914.32283-17411.14384    15.86195  -372.63136    54.73062
  Hartree  2705.40976  2804.48956  2439.45509   -16.94604  -321.93222   -44.78296
  E(xc)   -3994.39485 -3992.08576 -3996.24689     1.67140    -1.26413    -1.24058
  Local    1960.75419  1829.11955  2689.36641    -6.13526   700.47981     2.88284
  n-local -2702.87846 -2702.87846 -2702.87846     0.00000     0.00000     0.00000
  augment  1407.90840  1407.90840  1407.90840     0.00000     0.00000     0.00000
  Kinetic 10525.03971 10518.96335 10533.41212     0.37800    -0.03348     3.79249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.47452   -24.43768   -15.75866    -5.16996     4.61862    15.38240
  in kB     -11.70281   -17.35951   -11.19429    -3.67252     3.28088    10.92701
  external pressure =      -13.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.28 kB
  Total+kin.     6.535       3.201       6.110      -1.699       2.493      14.667


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.23057033 eV

  energy  without entropy=    -1431.18919625  energy(sigma->0) =    -1431.21677897
 
 d Force = 0.1121068E+00[-0.327E-01, 0.257E+00]  d Energy = 0.1118231E+00 0.284E-03
 d Force = 0.1446543E+02[ 0.122E+02, 0.167E+02]  d Ewald  = 0.1446446E+02 0.964E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1362


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.230570  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.831883 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5532: real time    0.6725
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4633.03       4590.84

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6320: real time   16.0283


--------------------------------------- Iteration   1162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0870
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6762: real time    3.6765
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8065: real time    3.8578

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1134595E+00  (-0.5288637E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8577479 magnetization 

  free energy =  -0.143134399180E+04  energy without entropy=  -0.143130611257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0919
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.6663: real time    3.6666
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8536

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9469151E-02  (-0.1017523E-01)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8524860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.2341  2.0600  2.0600  2.1123  1.9101  1.2801  1.2801  1.0452  1.0452  1.0711
  1.0711  0.7620  0.7620  0.6658  0.6658  0.6591  0.6591  0.4752  0.4752  0.5664
  0.4428  0.4428  0.4680  0.4594  0.4594  0.3262  0.3262  0.3018  0.3018  0.3966
  0.3966  0.3743  0.3743  0.3335  0.3335

  free energy =  -0.143135346095E+04  energy without entropy=  -0.143131574401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0973
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4122: real time    3.4125
       DOS:  cpu time    0.0020: real time    0.0049
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5571: real time    3.6053

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4312239E-03  (-0.5727072E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8543950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.2316  2.1383  2.0601  2.0601  1.8082  1.3158  1.3158  1.1179  1.1179  1.0336
  1.0336  0.7876  0.7876  0.6544  0.6544  0.6848  0.6848  0.4765  0.4765  0.5546
  0.5546  0.5712  0.4541  0.4541  0.4801  0.3312  0.3312  0.2922  0.3196  0.3196
  0.3502  0.3502  0.3308  0.3935  0.3935  0.3955

  free energy =  -0.143135389217E+04  energy without entropy=  -0.143131590691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0707
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3051: real time    2.3054
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3691: real time    2.4042

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3789020E-04  (-0.6641110E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8543950 magnetization 

  free energy =  -0.143135393006E+04  energy without entropy=  -0.143131605110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5674: real time    0.5677
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16944.82999-16929.59100-17408.70078     5.15540  -384.52808    62.30888
  Hartree  2699.75084  2793.24878  2442.06942   -19.67459  -331.14934   -37.64884
  E(xc)   -3994.30171 -3991.83317 -3996.05999     1.72983    -1.16288    -1.27009
  Local    1968.09492  1854.62338  2683.71620     6.90228   720.40364   -11.09871
  n-local -2701.95961 -2701.95961 -2701.95961     0.00000     0.00000     0.00000
  augment  1407.96615  1407.96615  1407.96615     0.00000     0.00000     0.00000
  Kinetic 10524.32589 10518.24499 10532.03730     0.22376     0.06101     3.72723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.58501   -24.93196   -16.56280    -5.66331     3.62434    16.01847
  in kB     -11.78130   -17.71062   -11.76552    -4.02298     2.57458    11.37885
  external pressure =      -13.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.95 kB
  Total+kin.     6.529       2.637       5.688      -1.820       1.965      15.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.35393006 eV

  energy  without entropy=    -1431.31605110  energy(sigma->0) =    -1431.34130374
 
 d Force = 0.1235591E+00[-0.217E-01, 0.269E+00]  d Energy = 0.1233597E+00 0.199E-03
 d Force = 0.1497417E+02[ 0.127E+02, 0.173E+02]  d Ewald  = 0.1497321E+02 0.959E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.353930  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.955243 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5401: real time    0.6338
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4633.59       4591.41

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4998: real time   15.8775


--------------------------------------- Iteration   1163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0666
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7151: real time    3.7154
       DOS:  cpu time    0.0018: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8438: real time    3.8724

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1205900E+00  (-0.6654180E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8472427 magnetization 

  free energy =  -0.143147448214E+04  energy without entropy=  -0.143143955818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0764
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6467: real time    3.6471
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7844: real time    3.8176

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1057771E-01  (-0.1128365E-01)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8436222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2520  2.1535  1.9300  1.9300  1.9963  1.6030  1.2854  1.1388  1.1388  1.0687
  1.0687  0.8140  0.8140  0.7789  0.6474  0.6474  0.6739  0.6739  0.6310  0.6310
  0.4732  0.4732  0.5256  0.3580  0.3580  0.4232  0.4232  0.4312  0.4312  0.4402
  0.3007  0.3007  0.3201  0.3201  0.3519  0.3519  0.3330  0.3961

  free energy =  -0.143148505985E+04  energy without entropy=  -0.143145016067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0726
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4393: real time    3.4397
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5692: real time    3.6072

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4446732E-03  (-0.6460083E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8446491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.2267  2.2267  1.9980  1.9006  1.9006  1.5787  1.2898  1.1307  1.1307  1.1336
  1.1336  0.7100  0.7100  0.8136  0.8136  0.7554  0.6400  0.6400  0.6755  0.6755
  0.4704  0.4704  0.4873  0.4873  0.4456  0.4456  0.3650  0.3650  0.4418  0.3047
  0.3047  0.3208  0.3208  0.3638  0.3638  0.3335  0.3748  0.3748  0.4099

  free energy =  -0.143148550452E+04  energy without entropy=  -0.143145056291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0723
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3324: real time    2.3326
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4047: real time    2.4321

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5472434E-04  (-0.7554016E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8446491 magnetization 

  free energy =  -0.143148555924E+04  energy without entropy=  -0.143145074085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16947.78511-16946.26430-17404.37347    -5.13732  -396.06486    68.53331
  Hartree  2693.62703  2781.25973  2445.67668   -22.47467  -339.98214   -30.88331
  E(xc)   -3994.21102 -3991.59624 -3995.88489     1.77404    -1.04325    -1.29054
  Local    1976.61419  1882.26647  2675.14955    19.82046   739.53441   -23.63539
  n-local -2700.93396 -2700.93396 -2700.93396     0.00000     0.00000     0.00000
  augment  1408.00528  1408.00528  1408.00528     0.00000     0.00000     0.00000
  Kinetic 10523.54967 10517.46806 10530.66942     0.05823     0.17704     3.79298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.76539   -25.42644   -17.32287    -5.95927     2.62120    16.51704
  in kB     -11.90944   -18.06188   -12.30544    -4.23322     1.86199    11.73302
  external pressure =      -14.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.61 kB
  Total+kin.     6.449       2.071       5.322      -1.848       1.441      15.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.48555924 eV

  energy  without entropy=    -1431.45074085  energy(sigma->0) =    -1431.47395311
 
 d Force = 0.1319765E+00[-0.137E-01, 0.278E+00]  d Energy = 0.1316292E+00 0.347E-03
 d Force = 0.1530237E+02[ 0.130E+02, 0.177E+02]  d Ewald  = 0.1530145E+02 0.922E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.485559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.086872 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5386: real time    0.5989
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36839.11 KBytes
  max/ min on nodes  :       4629.66       4590.14

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5670: real time   15.8584


--------------------------------------- Iteration   1164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.1032
    SETDIJ:  cpu time    0.0245: real time    0.0248
     EDDAV:  cpu time    3.6859: real time    3.6868
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8182: real time    3.8817

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1265906E+00  (-0.6301304E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.8357444 magnetization 

  free energy =  -0.143161209517E+04  energy without entropy=  -0.143157993617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0709
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6489: real time    3.6493
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8154

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9770039E-02  (-0.1046548E-01)
 number of electron     896.0000338 magnetization 
 augmentation part      199.8344654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.2830  2.1207  2.0062  2.0062  1.8416  1.2928  1.2928  1.2318  1.0180  1.0180
  0.9262  0.9262  0.7349  0.7349  0.6114  0.6114  0.5310  0.5310  0.5527  0.5527
  0.3973  0.3973  0.2857  0.2857  0.2749  0.4533  0.4533  0.3548  0.3548  0.4890
  0.3304  0.4063  0.4063  0.4298  0.3968  0.3862

  free energy =  -0.143162186521E+04  energy without entropy=  -0.143158955957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0788
    SETDIJ:  cpu time    0.0243: real time    0.0255
     EDDAV:  cpu time    3.4160: real time    3.4164
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5479: real time    3.5918

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4853061E-03  (-0.6020028E-03)
 number of electron     896.0000338 magnetization 
 augmentation part      199.8343678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.2872  2.1240  2.0084  2.0084  1.8628  1.2889  1.2889  1.2176  1.0310  1.0310
  0.9595  0.9595  0.7646  0.7646  0.6454  0.6454  0.5484  0.5484  0.5611  0.5611
  0.4780  0.4780  0.3759  0.3759  0.2651  0.3025  0.3025  0.2901  0.3653  0.3653
  0.3500  0.4375  0.4375  0.4000  0.4000  0.3969  0.4212

  free energy =  -0.143162235051E+04  energy without entropy=  -0.143159016911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1164(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0812
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2195: real time    2.2197
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.2839: real time    2.3300

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4290092E-04  (-0.6890058E-04)
 number of electron     896.0000338 magnetization 
 augmentation part      199.8343678 magnetization 

  free energy =  -0.143162239341E+04  energy without entropy=  -0.143159018532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5510: real time    0.5513
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16951.58705-16964.02814-17398.25515   -14.86469  -407.16817    73.32089
  Hartree  2687.19933  2768.36743  2450.23256   -25.46027  -348.22600   -24.67113
  E(xc)   -3994.11596 -3991.37253 -3995.71020     1.80378    -0.90653    -1.30502
  Local    1986.20935  1911.91536  2663.83849    32.59202   757.56162   -34.48370
  n-local -2699.80808 -2699.80808 -2699.80808     0.00000     0.00000     0.00000
  augment  1408.05038  1408.05038  1408.05038     0.00000     0.00000     0.00000
  Kinetic 10522.71679 10516.65517 10529.27659    -0.12108     0.32022     4.01692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.96671   -25.85188   -18.00689    -6.05025     1.58114    16.87797
  in kB     -12.05244   -18.36410   -12.79134    -4.29784     1.12317    11.98940
  external pressure =      -14.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.31 kB
  Total+kin.     6.329       1.555       5.031      -1.782       0.901      15.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.62239341 eV

  energy  without entropy=    -1431.59018532  energy(sigma->0) =    -1431.61165738
 
 d Force = 0.1370915E+00[-0.924E-02, 0.283E+00]  d Energy = 0.1368342E+00 0.257E-03
 d Force = 0.1544813E+02[ 0.131E+02, 0.178E+02]  d Ewald  = 0.1544731E+02 0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.622393  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.223706 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5451: real time    0.6343
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36845.58 KBytes
  max/ min on nodes  :       4630.78       4589.86

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3921: real time   15.8275


--------------------------------------- Iteration   1165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0839
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7319: real time    3.7322
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8600: real time    3.9072

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1288487E+00  (-0.5758153E-02)
 number of electron     896.0000488 magnetization 
 augmentation part      199.8270741 magnetization 

  free energy =  -0.143175119919E+04  energy without entropy=  -0.143172075420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0740
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6475: real time    3.6479
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8155

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9401601E-02  (-0.1004118E-01)
 number of electron     896.0000488 magnetization 
 augmentation part      199.8251949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2850  2.1443  2.0053  2.0053  1.8956  1.2976  1.2976  1.2732  1.1129  1.1129
  0.9095  0.9095  0.8213  0.8213  0.8270  0.5637  0.5637  0.6478  0.5428  0.5428
  0.3753  0.3753  0.5515  0.5515  0.5878  0.2774  0.2774  0.3102  0.3102  0.3625
  0.3625  0.3625  0.3625  0.4178  0.4178  0.4192  0.4192  0.4072  0.4029

  free energy =  -0.143176060079E+04  energy without entropy=  -0.143173012811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0701
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.4099: real time    3.4102
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5388: real time    3.5739

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4571802E-03  (-0.5623232E-03)
 number of electron     896.0000488 magnetization 
 augmentation part      199.8258855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.3128  2.0484  1.9888  1.9888  1.3389  1.2600  1.2600  1.1358  1.1358  0.9727
  0.9727  0.8512  0.8512  0.5512  0.5512  0.4323  0.4323  0.6528  0.5884  0.5884
  0.4149  0.4149  0.2199  0.4591  0.4591  0.2898  0.2898  0.2833  0.3647  0.3647
  0.4062  0.4062  0.4067  0.4273  0.4273

  free energy =  -0.143176105797E+04  energy without entropy=  -0.143173068609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1165(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0984
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2716: real time    2.2719
       DOS:  cpu time    0.0021: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    2.3356: real time    2.4040

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4969700E-04  (-0.7292707E-04)
 number of electron     896.0000488 magnetization 
 augmentation part      199.8258855 magnetization 

  free energy =  -0.143176110767E+04  energy without entropy=  -0.143173079070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5689: real time    0.5692
    STRESS:  cpu time    0.1953: real time    0.1953
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16956.26061-16982.54964-17390.47302   -23.90817  -417.78195    76.62903
  Hartree  2680.33621  2755.06039  2455.66579   -28.56283  -356.06974   -18.90894
  E(xc)   -3994.01622 -3991.16179 -3995.53483     1.81485    -0.75215    -1.31052
  Local    1997.05096  1942.77825  2650.00032    44.98179   774.67135   -43.70670
  n-local -2698.53004 -2698.53004 -2698.53004     0.00000     0.00000     0.00000
  augment  1408.11258  1408.11258  1408.11258     0.00000     0.00000     0.00000
  Kinetic 10521.86301 10515.82635 10527.82933    -0.29041     0.47852     4.36622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.07558   -26.09539   -18.56134    -5.96477     0.54601    17.06909
  in kB     -12.12978   -18.53707   -13.18520    -4.23712     0.38787    12.12517
  external pressure =      -14.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.09 kB
  Total+kin.     6.250       1.175       4.848      -1.646       0.371      15.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.76110767 eV

  energy  without entropy=    -1431.73079070  energy(sigma->0) =    -1431.75100201
 
 d Force = 0.1390209E+00[-0.778E-02, 0.286E+00]  d Energy = 0.1387143E+00 0.307E-03
 d Force = 0.1541397E+02[ 0.130E+02, 0.178E+02]  d Ewald  = 0.1541323E+02 0.743E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1208


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.761108  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.362420 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5371: real time    0.6220
    FEWALD:  cpu time    0.0076: real time    0.0079

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4631.77       4592.95

    ORTHCH:  cpu time    0.2563: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4748: real time   15.8829


--------------------------------------- Iteration   1166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1294
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7499: real time    3.7503
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8810: real time    3.9710

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1282030E+00  (-0.6158595E-02)
 number of electron     896.0000460 magnetization 
 augmentation part      199.8187813 magnetization 

  free energy =  -0.143188926095E+04  energy without entropy=  -0.143185914616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0726
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.6159: real time    3.6163
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7460: real time    3.7835

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9370897E-02  (-0.9981973E-02)
 number of electron     896.0000460 magnetization 
 augmentation part      199.8178797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.3101  2.0563  2.0220  2.0220  1.4567  1.4567  1.2492  1.0596  1.0596  0.9820
  0.9820  0.8938  0.8938  0.5191  0.5191  0.6476  0.6476  0.5346  0.5346  0.6115
  0.5479  0.5479  0.2209  0.3756  0.3756  0.2768  0.2981  0.2981  0.3607  0.3607
  0.4770  0.4431  0.4431  0.4251  0.3834  0.4014  0.4014

  free energy =  -0.143189863184E+04  energy without entropy=  -0.143186880443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0804
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    3.4102: real time    3.4105
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5409: real time    3.5866

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4651774E-03  (-0.5698587E-03)
 number of electron     896.0000460 magnetization 
 augmentation part      199.8171756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.3172  2.0759  2.0276  2.0276  1.4427  1.4427  1.3053  1.1137  1.1137  0.9018
  0.9018  0.9653  0.9653  0.6535  0.6535  0.4776  0.4776  0.5181  0.5181  0.5120
  0.5120  0.6210  0.5892  0.5892  0.2486  0.2486  0.2970  0.2970  0.3568  0.3568
  0.3836  0.3836  0.4634  0.4634  0.4456  0.4063  0.4063  0.3814

  free energy =  -0.143189909702E+04  energy without entropy=  -0.143186920419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1166(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2571: real time    2.2573
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3317: real time    2.3594

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4498423E-04  (-0.6965210E-04)
 number of electron     896.0000460 magnetization 
 augmentation part      199.8171756 magnetization 

  free energy =  -0.143189914201E+04  energy without entropy=  -0.143186929262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0393: real time    0.0393
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16961.81321-17001.49167-17381.18360   -32.18214  -427.86787    78.45906
  Hartree  2673.59899  2741.22417  2461.64815   -31.82973  -363.22798   -13.82327
  E(xc)   -3993.90888 -3990.96249 -3995.35479     1.80787    -0.58566    -1.30812
  Local    2008.58175  1974.63918  2634.14513    56.96811   790.48333   -51.06981
  n-local -2697.14602 -2697.14602 -2697.14602     0.00000     0.00000     0.00000
  augment  1408.20126  1408.20126  1408.20126     0.00000     0.00000     0.00000
  Kinetic 10521.01441 10515.00858 10526.29560    -0.44463     0.66220     4.80553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.10317   -26.15846   -19.02574    -5.68052    -0.53599    17.06340
  in kB     -12.14938   -18.58188   -13.51509    -4.03521    -0.38075    12.12113
  external pressure =      -14.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.96 kB
  Total+kin.     6.205       0.935       4.739      -1.425      -0.187      15.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.89914201 eV

  energy  without entropy=    -1431.86929262  energy(sigma->0) =    -1431.88919221
 
 d Force = 0.1381835E+00[-0.895E-02, 0.285E+00]  d Energy = 0.1380343E+00 0.149E-03
 d Force = 0.1520570E+02[ 0.128E+02, 0.176E+02]  d Ewald  = 0.1520504E+02 0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1737


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.899142  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.500455 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5472: real time    0.7265
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4629.38       4590.84

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4777: real time   15.9988


--------------------------------------- Iteration   1167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7300: real time    3.7304
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8615: real time    3.8911

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1253041E+00  (-0.6966015E-02)
 number of electron     896.0000334 magnetization 
 augmentation part      199.8134813 magnetization 

  free energy =  -0.143202440108E+04  energy without entropy=  -0.143199307047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0933
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6364: real time    3.6367
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7839: real time    3.8393

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1013734E-01  (-0.1076407E-01)
 number of electron     896.0000334 magnetization 
 augmentation part      199.8106697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1886  1.9764  1.9764  1.6112  1.6112  1.4496  1.0796  1.0796  1.0607  0.9195
  0.9195  0.8438  0.7772  0.7772  0.5122  0.5122  0.6301  0.6301  0.5200  0.5200
  0.5117  0.4217  0.4217  0.2288  0.2552  0.3946  0.3946  0.2728  0.3218  0.3218
  0.4281  0.4241  0.4073  0.3842  0.3842

  free energy =  -0.143203453842E+04  energy without entropy=  -0.143200343116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0859
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4785: real time    3.4790
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6143: real time    3.6455

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4764806E-03  (-0.6603916E-03)
 number of electron     896.0000334 magnetization 
 augmentation part      199.8105725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.2131  2.0106  2.0106  1.6409  1.6409  1.4586  1.0891  1.0891  1.0977  0.9501
  0.9501  0.8263  0.8263  0.5495  0.5495  0.7510  0.6816  0.6816  0.5204  0.5204
  0.4475  0.4475  0.2285  0.5039  0.2551  0.4448  0.4448  0.2804  0.3243  0.3243
  0.3913  0.3913  0.4116  0.4116  0.3579  0.3723

  free energy =  -0.143203501490E+04  energy without entropy=  -0.143200375165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1167(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0753
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4430: real time    2.4433
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5141: real time    2.5461

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2551242E-04  (-0.8976250E-04)
 number of electron     896.0000334 magnetization 
 augmentation part      199.8105725 magnetization 

  free energy =  -0.143203504041E+04  energy without entropy=  -0.143200378651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16968.23523-17020.52365-17370.56557   -39.63495  -437.40279    78.85581
  Hartree  2666.56718  2727.17639  2468.17689   -35.03606  -369.71390    -9.19956
  E(xc)   -3993.80974 -3990.78718 -3995.18239     1.78328    -0.40125    -1.29199
  Local    2021.21869  2006.82280  2616.43185    68.22998   805.01619   -56.82236
  n-local -2695.64188 -2695.64188 -2695.64188     0.00000     0.00000     0.00000
  augment  1408.28774  1408.28774  1408.28774     0.00000     0.00000     0.00000
  Kinetic 10520.18710 10514.20587 10524.64416    -0.57764     0.82655     5.27252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.05762   -26.09140   -19.48068    -5.23539    -1.67521    16.81442
  in kB     -12.11702   -18.53424   -13.83826    -3.71900    -1.19000    11.94426
  external pressure =      -14.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.88 kB
  Total+kin.     6.189       0.802       4.643      -1.147      -0.781      15.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.03504041 eV

  energy  without entropy=    -1432.00378651  energy(sigma->0) =    -1432.02462244
 
 d Force = 0.1359443E+00[-0.106E-01, 0.282E+00]  d Energy = 0.1358984E+00 0.459E-04
 d Force = 0.1483648E+02[ 0.124E+02, 0.173E+02]  d Ewald  = 0.1483585E+02 0.627E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.035040  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.636353 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5338: real time    0.5962
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4631.06       4589.02

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.7315: real time   16.0864


--------------------------------------- Iteration   1168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0760
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7424: real time    3.7428
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8749: real time    3.9105

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1226145E+00  (-0.6923459E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.8029163 magnetization 

  free energy =  -0.143215762944E+04  energy without entropy=  -0.143212186076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0690
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6538: real time    3.6541
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8198

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9848316E-02  (-0.1056907E-01)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7984601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1865  2.0363  2.0363  1.6628  1.6628  1.3803  1.3803  1.1864  1.1864  0.9795
  0.9795  0.8850  0.8850  0.7250  0.7250  0.5853  0.5853  0.6911  0.5747  0.5747
  0.4789  0.4789  0.2278  0.4608  0.4608  0.5016  0.2599  0.3875  0.3875  0.2919
  0.3271  0.3271  0.3948  0.3948  0.4328  0.3630  0.3861  0.3926

  free energy =  -0.143216747776E+04  energy without entropy=  -0.143213216256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0909
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4955: real time    3.4960
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6498: real time    3.6825

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4865773E-03  (-0.6460013E-03)
 number of electron     896.0000200 magnetization 
 augmentation part      199.8003006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1864  2.0343  2.0343  1.6455  1.6455  1.4482  1.4482  1.2819  1.2819  1.0448
  1.0448  0.8265  0.8265  0.8068  0.6694  0.6694  0.6957  0.6957  0.5897  0.5897
  0.5123  0.5123  0.4035  0.4035  0.2283  0.2471  0.2958  0.2958  0.4361  0.4361
  0.4905  0.3888  0.3888  0.4471  0.4091  0.3915  0.3915  0.3660  0.3540

  free energy =  -0.143216796434E+04  energy without entropy=  -0.143213249749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1168(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0896
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3134: real time    2.3136
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3779: real time    2.4314

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2238520E-04  (-0.8958774E-04)
 number of electron     896.0000200 magnetization 
 augmentation part      199.8003006 magnetization 

  free energy =  -0.143216798672E+04  energy without entropy=  -0.143213265739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5542: real time    0.5683
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16975.50606-17039.32999-17358.80967   -46.24499  -446.37661    77.90651
  Hartree  2659.52083  2713.35765  2475.74704   -38.32907  -375.39012    -5.27628
  E(xc)   -3993.74095 -3990.65307 -3995.03131     1.73457    -0.20677    -1.26056
  Local    2034.63846  2038.62933  2596.55940    78.82292   818.08398   -60.78872
  n-local -2694.02982 -2694.02982 -2694.02982     0.00000     0.00000     0.00000
  augment  1408.33323  1408.33323  1408.33323     0.00000     0.00000     0.00000
  Kinetic 10519.36021 10513.37662 10522.79109    -0.66578     0.99943     5.72933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.05557   -25.94753   -20.07151    -4.68235    -2.89009    16.31028
  in kB     -12.11557   -18.43204   -14.25796    -3.32615    -2.05300    11.58614
  external pressure =      -14.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.77 kB
  Total+kin.     6.122       0.742       4.451      -0.846      -1.425      15.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.16798672 eV

  energy  without entropy=    -1432.13265739  energy(sigma->0) =    -1432.15621028
 
 d Force = 0.1332171E+00[-0.131E-01, 0.279E+00]  d Energy = 0.1329463E+00 0.271E-03
 d Force = 0.1432201E+02[ 0.118E+02, 0.168E+02]  d Ewald  = 0.1432136E+02 0.652E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1244


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.167987  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.769299 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5413: real time    0.7005
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4632.75       4590.00

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6415: real time   16.0882


--------------------------------------- Iteration   1169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0763
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7538: real time    3.7541
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8843: real time    3.9272

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1219739E+00  (-0.5604444E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7910562 magnetization 

  free energy =  -0.143228993826E+04  energy without entropy=  -0.143224748916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0847
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6526: real time    3.6529
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7811: real time    3.8235

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9020220E-02  (-0.9857606E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7919838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.0027  1.9903  1.9903  1.6917  1.6917  1.6378  1.2804  1.2045  1.2045  0.9989
  0.9989  0.7747  0.7747  0.7987  0.7987  0.5543  0.5543  0.5550  0.5550  0.4320
  0.4320  0.2365  0.2941  0.2941  0.3197  0.3197  0.4538  0.4538  0.4921  0.3944
  0.3944  0.4516  0.4516  0.3374  0.3951  0.3906

  free energy =  -0.143229895848E+04  energy without entropy=  -0.143225680949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0690
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4825: real time    3.4838
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6230: real time    3.6485

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3282734E-03  (-0.7106594E-03)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7903073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1223  2.1223  1.9209  1.6942  1.6942  1.6542  1.3436  1.1990  1.1990  1.0067
  1.0067  0.7939  0.7939  0.8042  0.8042  0.5682  0.5682  0.5954  0.5954  0.4416
  0.4416  0.3106  0.3106  0.2463  0.4867  0.4210  0.4210  0.2909  0.3260  0.3260
  0.4460  0.4397  0.3867  0.3867  0.3457  0.3601  0.4006

  free energy =  -0.143229928676E+04  energy without entropy=  -0.143225700511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1169(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0829
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4474: real time    2.4478
       DOS:  cpu time    0.0018: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.5331: real time    2.5583

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1812171E-04  (-0.9012091E-04)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7903073 magnetization 

  free energy =  -0.143229930488E+04  energy without entropy=  -0.143225700433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16983.59085-17057.61880-17346.11685   -52.01867  -454.78903    75.73511
  Hartree  2652.53294  2698.92217  2483.66655   -41.57343  -380.62398    -1.81075
  E(xc)   -3993.68828 -3990.54922 -3994.88911     1.67341    -0.00043    -1.21335
  Local    2048.73295  2070.54233  2575.39648    88.61688   830.13598   -63.23318
  n-local -2692.35328 -2692.35328 -2692.35328     0.00000     0.00000     0.00000
  augment  1408.35634  1408.35634  1408.35634     0.00000     0.00000     0.00000
  Kinetic 10518.61936 10512.59753 10520.81541    -0.75513     1.17407     6.13705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.02229   -25.73439   -20.75593    -4.05693    -4.10340    15.61488
  in kB     -12.09192   -18.28064   -14.74415    -2.88187    -2.91489    11.09216
  external pressure =      -15.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.67 kB
  Total+kin.     6.058       0.755       4.189      -0.544      -2.067      14.661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29930488 eV

  energy  without entropy=    -1432.25700433  energy(sigma->0) =    -1432.28520470
 
 d Force = 0.1316251E+00[-0.129E-01, 0.276E+00]  d Energy = 0.1313182E+00 0.307E-03
 d Force = 0.1368179E+02[ 0.112E+02, 0.162E+02]  d Ewald  = 0.1368106E+02 0.728E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1375


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.299305  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.900617 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5369: real time    0.6318
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4633.59       4588.45

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7770: real time   16.1888


--------------------------------------- Iteration   1170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0265
     EDDAV:  cpu time    3.7158: real time    3.7162
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8434: real time    3.8828

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1231161E+00  (-0.5921707E-02)
 number of electron     896.0000157 magnetization 
 augmentation part      199.7831041 magnetization 

  free energy =  -0.143242240289E+04  energy without entropy=  -0.143237064866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0783
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.6487: real time    3.6491
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.8259

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8768416E-02  (-0.9637626E-02)
 number of electron     896.0000156 magnetization 
 augmentation part      199.7849671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.0489  2.0489  1.9027  1.6821  1.6821  1.6309  1.6309  1.2223  1.2223  1.0061
  1.0061  0.8453  0.8453  0.7771  0.7771  0.6440  0.6440  0.5975  0.5975  0.5649
  0.5649  0.4256  0.4256  0.2428  0.4942  0.4942  0.5045  0.2702  0.3860  0.3860
  0.3149  0.3149  0.3341  0.3341  0.3804  0.3804  0.4320  0.4049  0.3918

  free energy =  -0.143243117131E+04  energy without entropy=  -0.143237980946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0758: real time    0.1087
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.3333: real time    3.3336
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5041: real time    3.5354

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3989634E-03  (-0.6256028E-03)
 number of electron     896.0000156 magnetization 
 augmentation part      199.7844672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.1019  2.0014  1.8475  1.6676  1.6676  1.6202  1.3879  1.3879  1.0318  1.0318
  0.9036  0.9036  0.7548  0.7548  0.5993  0.5993  0.6241  0.6241  0.5456  0.5456
  0.4650  0.4650  0.4137  0.4137  0.2400  0.2959  0.3888  0.3888  0.3370  0.3370
  0.4429  0.3418  0.3762  0.3762  0.3967

  free energy =  -0.143243157027E+04  energy without entropy=  -0.143238023022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1170(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0704
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4307: real time    2.4310
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5063: real time    2.5294

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1223910E-04  (-0.9914672E-04)
 number of electron     896.0000156 magnetization 
 augmentation part      199.7844672 magnetization 

  free energy =  -0.143243158251E+04  energy without entropy=  -0.143238024409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16992.44671-17075.12978-17332.69273   -56.98408  -462.64775    72.49599
  Hartree  2645.22561  2685.60186  2491.75536   -44.94806  -384.90727     1.25983
  E(xc)   -3993.62531 -3990.45077 -3994.73645     1.60377     0.21797    -1.14434
  Local    2063.96851  2100.67141  2553.45902    97.88727   840.64861   -64.34235
  n-local -2690.66896 -2690.66896 -2690.66896     0.00000     0.00000     0.00000
  augment  1408.43262  1408.43262  1408.43262     0.00000     0.00000     0.00000
  Kinetic 10517.99540 10511.92057 10518.78897    -0.85380     1.33876     6.44870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.75032   -25.25453   -21.29364    -3.29491    -5.34968    14.71783
  in kB     -11.89873   -17.93977   -15.12611    -2.34056    -3.80019    10.45493
  external pressure =      -14.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.72 kB
  Total+kin.     6.148       0.984       4.023      -0.190      -2.731      14.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.43158251 eV

  energy  without entropy=    -1432.38024409  energy(sigma->0) =    -1432.41446970
 
 d Force = 0.1330399E+00[-0.998E-02, 0.276E+00]  d Energy = 0.1322776E+00 0.762E-03
 d Force = 0.1294390E+02[ 0.104E+02, 0.155E+02]  d Ewald  = 0.1294306E+02 0.846E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1427


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.431583  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.032895 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5342: real time    0.6780
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4634.44       4586.77

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5965: real time   16.0868


--------------------------------------- Iteration   1171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0885
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7505: real time    3.7510
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8781: real time    3.9302

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1286888E+00  (-0.5276358E-02)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7820699 magnetization 

  free energy =  -0.143256025909E+04  energy without entropy=  -0.143249888137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0612: real time    0.0959
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6519: real time    3.6522
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8077: real time    3.8438

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8159476E-02  (-0.9015407E-02)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7784318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.0969  2.0783  1.8596  1.6944  1.6944  1.4719  1.4719  1.5223  0.8866  0.8866
  1.0176  1.0176  0.9400  0.9400  0.6668  0.6668  0.5770  0.5770  0.4810  0.4810
  0.5840  0.5840  0.4812  0.4812  0.3800  0.3800  0.2661  0.2661  0.2744  0.3415
  0.3415  0.4201  0.4201  0.4327  0.3584  0.3584  0.3946

  free energy =  -0.143256841857E+04  energy without entropy=  -0.143250714563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0870
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.3771: real time    3.3774
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5231: real time    3.5581

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4358901E-03  (-0.5300516E-03)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7794477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.0928  2.0928  1.9563  1.7105  1.7105  1.4737  1.4737  1.5105  0.9480  0.9480
  1.0225  1.0225  0.9434  0.9434  0.6878  0.6878  0.6064  0.6064  0.4761  0.4761
  0.6110  0.6110  0.4290  0.4290  0.2530  0.2816  0.2816  0.3295  0.3295  0.4835
  0.4835  0.4531  0.4531  0.4446  0.3798  0.3798  0.3649  0.3649

  free energy =  -0.143256885446E+04  energy without entropy=  -0.143250774536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1171(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0819
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    2.2492: real time    2.2495
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3155: real time    2.3607

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4645697E-04  (-0.6834780E-04)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7794477 magnetization 

  free energy =  -0.143256890091E+04  energy without entropy=  -0.143250761217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17002.02634-17091.62974-17318.74623   -61.19019  -469.96171    68.36464
  Hartree  2637.44293  2672.76725  2500.44079   -48.07467  -388.58615     3.39090
  E(xc)   -3993.57493 -3990.37736 -3994.58720     1.52952     0.44555    -1.06287
  Local    2080.39292  2129.29149  2530.42966   106.21171   850.00210   -63.67406
  n-local -2688.93809 -2688.93809 -2688.93809     0.00000     0.00000     0.00000
  augment  1408.50972  1408.50972  1408.50972     0.00000     0.00000     0.00000
  Kinetic 10517.40336 10511.28477 10516.67291    -0.98839     1.51401     6.64540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.42192   -24.72344   -21.84993    -2.51201    -6.58620    13.66401
  in kB     -11.66544   -17.56250   -15.52127    -1.78443    -4.67856     9.70634
  external pressure =      -14.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.79 kB
  Total+kin.     6.264       1.277       3.832       0.140      -3.390      13.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56890091 eV

  energy  without entropy=    -1432.50761217  energy(sigma->0) =    -1432.54847133
 
 d Force = 0.1380967E+00[-0.300E-02, 0.279E+00]  d Energy = 0.1373184E+00 0.778E-03
 d Force = 0.1213405E+02[ 0.963E+01, 0.146E+02]  d Ewald  = 0.1213308E+02 0.978E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1505


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.568901  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.170213 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5348: real time    0.6189
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4634.44       4587.19

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4684: real time   15.8506


--------------------------------------- Iteration   1172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0735
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8011: real time    3.8015
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9292: real time    3.9650

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1375442E+00  (-0.7103555E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7752250 magnetization 

  free energy =  -0.143270639868E+04  energy without entropy=  -0.143263674784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.0886
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6358: real time    3.6361
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    3.8199

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9665319E-02  (-0.1031882E-01)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7735815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.3355  1.8458  1.8458  1.5624  1.5624  1.5675  1.2656  1.2656  1.0137  1.0137
  0.8439  0.8439  0.8425  0.8425  0.7006  0.5283  0.5283  0.5430  0.5430  0.5668
  0.5668  0.2358  0.4073  0.4073  0.4961  0.4583  0.4583  0.3890  0.3890  0.3293
  0.3293  0.3373  0.3373  0.3845  0.3845

  free energy =  -0.143271606400E+04  energy without entropy=  -0.143264619992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0908
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    3.5615: real time    3.5618
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6930: real time    3.7503

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4575506E-03  (-0.6913626E-03)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7740548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.3335  1.8954  1.8954  1.5934  1.5934  1.5190  1.2720  1.2720  0.9927  0.9927
  0.8877  0.8877  0.8463  0.8463  0.6390  0.6390  0.5409  0.5409  0.5840  0.5840
  0.2341  0.5084  0.5084  0.4049  0.4049  0.4508  0.4508  0.4263  0.4263  0.4191
  0.3319  0.3319  0.3732  0.3732  0.3352  0.3352

  free energy =  -0.143271652155E+04  energy without entropy=  -0.143264698058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1172(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4846: real time    2.4848
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.6133: real time    2.6442

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.1644725E-04  (-0.1044170E-03)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7740933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.3211  1.8983  1.8983  1.7538  1.5192  1.5192  1.3549  1.3549  1.0639  1.0639
  0.9046  0.9046  0.7895  0.7895  0.8553  0.7988  0.5376  0.5376  0.5941  0.5941
  0.4795  0.4795  0.2114  0.4058  0.4058  0.2391  0.4872  0.4872  0.3985  0.3985
  0.3175  0.3175  0.3581  0.3581  0.4373  0.4373  0.3828

  free energy =  -0.143271653800E+04  energy without entropy=  -0.143264697667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1172(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0652
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    1.9647: real time    1.9651
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.0368: real time    2.0583

 eigenvalue-minimisations  :   768
 total energy-change (2. order) :-0.5351125E-05  (-0.2252019E-04)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7740933 magnetization 

  free energy =  -0.143271654335E+04  energy without entropy=  -0.143264688664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17012.27712-17106.91860-17304.48484   -64.70317  -476.74213    63.52874
  Hartree  2629.80015  2660.47137  2509.37516   -51.08304  -391.67250     5.13201
  E(xc)   -3993.52513 -3990.32034 -3994.43349     1.45401     0.68076    -0.96543
  Local    2097.39922  2156.18301  2506.90020   113.79601   858.25732   -61.95314
  n-local -2687.22427 -2687.22427 -2687.22427     0.00000     0.00000     0.00000
  augment  1408.60946  1408.60946  1408.60946     0.00000     0.00000     0.00000
  Kinetic 10516.84343 10510.68323 10514.46126    -1.18079     1.68135     6.70648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.00573   -24.14763   -22.42800    -1.71699    -7.79520    12.44866
  in kB     -11.36980   -17.15346   -15.93191    -1.21968    -5.53738     8.84301
  external pressure =      -14.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.89 kB
  Total+kin.     6.430       1.633       3.609       0.447      -4.034      12.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.71654335 eV

  energy  without entropy=    -1432.64688664  energy(sigma->0) =    -1432.69332445
 
 d Force = 0.1480664E+00[ 0.941E-02, 0.287E+00]  d Energy = 0.1476424E+00 0.424E-03
 d Force = 0.1127933E+02[ 0.878E+01, 0.138E+02]  d Ewald  = 0.1127820E+02 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.716543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.317856 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5256: real time    0.6290
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4633.73       4586.06

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   17.9952: real time   18.4172


--------------------------------------- Iteration   1173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0645
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7781: real time    3.7786
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    3.9331

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1521878E+00  (-0.8721229E-02)
 number of electron     896.0000429 magnetization 
 augmentation part      199.7695984 magnetization 

  free energy =  -0.143286872577E+04  energy without entropy=  -0.143279358352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0809
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6550: real time    3.6553
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8002: real time    3.8307

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1074546E-01  (-0.1148877E-01)
 number of electron     896.0000428 magnetization 
 augmentation part      199.7679971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2291  2.2291  1.8717  1.8040  1.6312  1.6312  1.3296  1.3296  1.0777  1.0777
  0.9994  0.9994  0.8102  0.8102  0.8894  0.8148  0.5153  0.5153  0.5701  0.5701
  0.5681  0.5681  0.2232  0.5228  0.5228  0.2588  0.4156  0.4156  0.4438  0.4438
  0.3023  0.3023  0.3831  0.3831  0.4618  0.3529  0.3529  0.3773  0.4383

  free energy =  -0.143287947123E+04  energy without entropy=  -0.143280446999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0907
    SETDIJ:  cpu time    0.0252: real time    0.0290
     EDDAV:  cpu time    3.4100: real time    3.4103
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5609: real time    3.5987

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5037999E-03  (-0.6624431E-03)
 number of electron     896.0000429 magnetization 
 augmentation part      199.7683291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.2242  2.2242  1.8317  1.6033  1.6033  1.3368  1.3368  1.1785  1.0210  1.0210
  0.8535  0.8535  0.8939  0.6774  0.6774  0.5033  0.5033  0.5706  0.5706  0.4694
  0.4694  0.4201  0.4201  0.5226  0.3015  0.3015  0.4700  0.3187  0.3187  0.4435
  0.3687  0.3687  0.3795  0.3795  0.3809

  free energy =  -0.143287997503E+04  energy without entropy=  -0.143280524253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1173(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0629
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2957: real time    2.2960
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3676: real time    2.3867

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5170098E-04  (-0.8009060E-04)
 number of electron     896.0000429 magnetization 
 augmentation part      199.7683291 magnetization 

  free energy =  -0.143288002673E+04  energy without entropy=  -0.143280526062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5472: real time    0.5474
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0625: real time    0.0626
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17023.14395-17120.82919-17290.11233   -67.59953  -482.99711    58.17919
  Hartree  2622.46563  2648.99724  2518.19914   -54.08017  -394.17627     6.40495
  E(xc)   -3993.49021 -3990.28734 -3994.28697     1.38609     0.92124    -0.85199
  Local    2114.67107  2180.88902  2483.38782   120.83584   865.47069   -59.18713
  n-local -2685.53962 -2685.53962 -2685.53962     0.00000     0.00000     0.00000
  augment  1408.69025  1408.69025  1408.69025     0.00000     0.00000     0.00000
  Kinetic 10516.28681 10510.09665 10512.18149    -1.46907     1.83455     6.64041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.69150   -23.61447   -23.11169    -0.92684    -8.94690    11.18543
  in kB     -11.14659   -16.77473   -16.41758    -0.65839    -6.35550     7.94566
  external pressure =      -14.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.93 kB
  Total+kin.     6.516       1.992       3.289       0.725      -4.642      11.918


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88002673 eV

  energy  without entropy=    -1432.80526062  energy(sigma->0) =    -1432.85510469
 
 d Force = 0.1637900E+00[ 0.276E-01, 0.300E+00]  d Energy = 0.1634834E+00 0.307E-03
 d Force = 0.1040619E+02[ 0.792E+01, 0.129E+02]  d Ewald  = 0.1040492E+02 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.880027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.481339 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5309: real time    0.6333
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4630.50       4585.64

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5690: real time   15.8721


--------------------------------------- Iteration   1174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0993
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7582: real time    3.7587
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8847: real time    3.9481

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1736903E+00  (-0.7101395E-02)
 number of electron     896.0000485 magnetization 
 augmentation part      199.7639214 magnetization 

  free energy =  -0.143305366537E+04  energy without entropy=  -0.143297819047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6303: real time    3.6308
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7640: real time    3.7930

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9752005E-02  (-0.1042346E-01)
 number of electron     896.0000485 magnetization 
 augmentation part      199.7631917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1763  2.1763  2.0963  1.8188  1.5377  1.5377  1.3285  1.1073  1.0009  1.0009
  0.9113  0.9113  0.6790  0.6790  0.8042  0.8042  0.6865  0.5238  0.5238  0.5254
  0.5254  0.4114  0.4114  0.4458  0.4458  0.2912  0.2912  0.3000  0.5026  0.3843
  0.3843  0.4689  0.4407  0.3599  0.3599  0.3932  0.3676

  free energy =  -0.143306341737E+04  energy without entropy=  -0.143298799871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3103: real time    3.3106
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4499: real time    3.4726

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4249199E-03  (-0.5444160E-03)
 number of electron     896.0000485 magnetization 
 augmentation part      199.7629068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2117  2.1596  2.1596  1.8241  1.5349  1.5349  1.2364  1.2364  1.0020  1.0020
  0.7447  0.7447  0.8492  0.8492  0.8800  0.8800  0.5185  0.5185  0.6452  0.3998
  0.3998  0.5512  0.5512  0.4982  0.4982  0.5181  0.2851  0.2851  0.4205  0.4205
  0.2995  0.4450  0.3468  0.3468  0.3847  0.3847  0.3703  0.3946

  free energy =  -0.143306384229E+04  energy without entropy=  -0.143298833587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1174(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0589: real time    0.0811
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1985: real time    2.1987
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2847: real time    2.3077

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3317121E-04  (-0.5718536E-04)
 number of electron     896.0000485 magnetization 
 augmentation part      199.7629068 magnetization 

  free energy =  -0.143306387546E+04  energy without entropy=  -0.143298841859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17034.56616-17133.22737-17275.82626   -69.96483  -488.73168    52.50110
  Hartree  2615.20599  2638.08049  2526.90108   -57.02024  -395.96263     7.15462
  E(xc)   -3993.45525 -3990.26957 -3994.13724     1.32552     1.16578    -0.73183
  Local    2132.43159  2203.51691  2460.11092   127.31902   871.49394   -55.49441
  n-local -2683.90808 -2683.90808 -2683.90808     0.00000     0.00000     0.00000
  augment  1408.77065  1408.77065  1408.77065     0.00000     0.00000     0.00000
  Kinetic 10515.74034 10509.56790 10509.91815    -1.84697     1.96620     6.44865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.41241   -23.10054   -23.80225    -0.18749   -10.06839     9.87814
  in kB     -10.94833   -16.40966   -16.90812    -0.13319    -7.15216     7.01702
  external pressure =      -14.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.96 kB
  Total+kin.     6.573       2.372       2.939       0.950      -5.238      11.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.06387546 eV

  energy  without entropy=    -1432.98841859  energy(sigma->0) =    -1433.03872317
 
 d Force = 0.1844583E+00[ 0.501E-01, 0.319E+00]  d Energy = 0.1838487E+00 0.610E-03
 d Force = 0.9535751E+01[ 0.707E+01, 0.120E+02]  d Ewald  = 0.9534364E+01 0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1431


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.063875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.665188 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5261: real time    0.6123
    FEWALD:  cpu time    0.0083: real time    0.0090

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4630.50       4586.06

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3339: real time   15.6806


--------------------------------------- Iteration   1175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0680
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7250: real time    3.7254
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8544: real time    3.8832

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1986791E+00  (-0.5811212E-02)
 number of electron     896.0000517 magnetization 
 augmentation part      199.7606979 magnetization 

  free energy =  -0.143326252137E+04  energy without entropy=  -0.143319102686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0850
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6425: real time    3.6428
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7905: real time    3.8223

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8238828E-02  (-0.8874370E-02)
 number of electron     896.0000517 magnetization 
 augmentation part      199.7568322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.2211  2.1753  2.1753  1.7777  1.7632  1.2981  1.1003  1.1003  1.1247  1.0135
  1.0135  0.7994  0.7994  0.7539  0.5658  0.5658  0.6535  0.6248  0.4825  0.4825
  0.5131  0.5131  0.3053  0.3053  0.2848  0.4548  0.4548  0.4670  0.3353  0.3519
  0.3519  0.4051  0.4051  0.3880  0.3880

  free energy =  -0.143327076020E+04  energy without entropy=  -0.143319935488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.1162
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3715: real time    3.3718
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4985: real time    3.5831

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3679652E-03  (-0.5079815E-03)
 number of electron     896.0000517 magnetization 
 augmentation part      199.7580769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.2565  2.1322  2.1322  1.7877  1.7877  1.3114  1.1073  1.1073  1.1633  1.0171
  1.0171  0.7977  0.7977  0.7532  0.6045  0.6045  0.6471  0.6261  0.4700  0.4700
  0.5253  0.5253  0.4082  0.4082  0.3170  0.3170  0.2851  0.3788  0.3788  0.3205
  0.4710  0.4470  0.4470  0.3559  0.4146  0.4146

  free energy =  -0.143327112816E+04  energy without entropy=  -0.143319969838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1175(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0887
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2734: real time    2.2737
       DOS:  cpu time    0.0020: real time    1.7513
    --------------------------------------------
      LOOP:  cpu time    2.3570: real time    4.1388

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2922790E-04  (-0.6440075E-04)
 number of electron     896.0000517 magnetization 
 augmentation part      199.7580769 magnetization 

  free energy =  -0.143327115739E+04  energy without entropy=  -0.143319969538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5668: real time    0.5670
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17046.47603-17144.01193-17261.81683   -71.89250  -493.94509    46.66656
  Hartree  2607.73402  2628.26453  2535.47269   -59.79717  -397.02619     7.48979
  E(xc)   -3993.41718 -3990.25952 -3993.98467     1.27338     1.41072    -0.60644
  Local    2150.88653  2223.34422  2437.20123   133.19509   876.40672   -51.10680
  n-local -2682.33407 -2682.33407 -2682.33407     0.00000     0.00000     0.00000
  augment  1408.85802  1408.85802  1408.85802     0.00000     0.00000     0.00000
  Kinetic 10515.18442 10509.08786 10507.70045    -2.29362     2.07181     6.14886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.19577   -22.68238   -24.53465     0.48518   -11.08204     8.59197
  in kB     -10.79444   -16.11261   -17.42839     0.34465    -7.87222     6.10338
  external pressure =      -14.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.94 kB
  Total+kin.     6.583       2.719       2.528       1.120      -5.769      10.285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.27115739 eV

  energy  without entropy=    -1433.19969538  energy(sigma->0) =    -1433.24733672
 
 d Force = 0.2077940E+00[ 0.740E-01, 0.342E+00]  d Energy = 0.2072819E+00 0.512E-03
 d Force = 0.8686775E+01[ 0.625E+01, 0.111E+02]  d Ewald  = 0.8685302E+01 0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1448


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.271157  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.872470 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5298: real time    0.6100
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36832.78 KBytes
  max/ min on nodes  :       4627.27       4584.94

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4961: real time   17.7064


--------------------------------------- Iteration   1176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.1053
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7636: real time    3.7650
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8932: real time    3.9607

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2240786E+00  (-0.6332642E-02)
 number of electron     896.0000473 magnetization 
 augmentation part      199.7536070 magnetization 

  free energy =  -0.143349520672E+04  energy without entropy=  -0.143343169135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0876
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    3.6644: real time    3.6648
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8470

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8039655E-02  (-0.8773731E-02)
 number of electron     896.0000473 magnetization 
 augmentation part      199.7517682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2785  2.1514  2.1514  1.8843  1.7847  1.3219  1.3219  1.1152  1.1152  0.9597
  0.9597  0.8183  0.8183  0.7617  0.7617  0.6967  0.6967  0.6040  0.6040  0.6231
  0.4952  0.4952  0.4870  0.4870  0.2589  0.3049  0.3049  0.4163  0.4163  0.4602
  0.4602  0.4541  0.3704  0.3704  0.3119  0.3287  0.4115  0.3728

  free energy =  -0.143350324638E+04  energy without entropy=  -0.143343977796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0765
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3985: real time    3.4045
       DOS:  cpu time    0.0023: real time    0.0076
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5292: real time    3.5816

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3509842E-03  (-0.5107006E-03)
 number of electron     896.0000473 magnetization 
 augmentation part      199.7524992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.2495  2.1577  2.1577  1.8258  1.6735  1.4551  1.4551  1.1110  1.1110  0.9407
  0.9407  0.8293  0.8293  0.8288  0.8288  0.6280  0.6280  0.7233  0.7233  0.6227
  0.5232  0.5232  0.4705  0.4705  0.2594  0.3074  0.3074  0.3964  0.3964  0.4616
  0.4616  0.3672  0.3672  0.4182  0.4182  0.3086  0.3316  0.4133  0.4023

  free energy =  -0.143350359736E+04  energy without entropy=  -0.143344007164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1176(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0812
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2641: real time    2.2643
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3373: real time    2.3731

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2507605E-04  (-0.6417388E-04)
 number of electron     896.0000473 magnetization 
 augmentation part      199.7524992 magnetization 

  free energy =  -0.143350362244E+04  energy without entropy=  -0.143344015006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5533: real time    0.5535
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0653
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17058.80471-17153.11138-17248.26107   -73.47842  -498.63165    40.82514
  Hartree  2600.30985  2619.26903  2544.03529   -62.36204  -397.77290     7.12437
  E(xc)   -3993.37102 -3990.25202 -3993.82217     1.23719     1.65094    -0.47300
  Local    2169.75383  2240.66602  2414.75166   138.53297   880.61075   -45.84729
  n-local -2680.86463 -2680.86463 -2680.86463     0.00000     0.00000     0.00000
  augment  1408.95506  1408.95506  1408.95506     0.00000     0.00000     0.00000
  Kinetic 10514.57151 10508.62995 10505.53457    -2.81865     2.16691     5.71020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.08159   -22.33944   -25.30277     1.11106   -11.97596     7.33942
  in kB     -10.71333   -15.86901   -17.97403     0.78925    -8.50722     5.21362
  external pressure =      -14.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.88 kB
  Total+kin.     6.521       3.049       2.057       1.254      -6.230       9.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.50362244 eV

  energy  without entropy=    -1433.44015006  energy(sigma->0) =    -1433.48246498
 
 d Force = 0.2324195E+00[ 0.995E-01, 0.365E+00]  d Energy = 0.2324650E+00-0.455E-04
 d Force = 0.7873601E+01[ 0.547E+01, 0.103E+02]  d Ewald  = 0.7872104E+01 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.503622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.104935 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5274: real time    0.6273
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36836.58 KBytes
  max/ min on nodes  :       4627.55       4588.59

    ORTHCH:  cpu time    0.2596: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5028: real time   15.9292


--------------------------------------- Iteration   1177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0859
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7578: real time    3.7582
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8869: real time    3.9340

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2477531E+00  (-0.7842316E-02)
 number of electron     896.0000346 magnetization 
 augmentation part      199.7505285 magnetization 

  free energy =  -0.143375135051E+04  energy without entropy=  -0.143369842961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1144
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    3.6389: real time    3.6395
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7736: real time    3.8493

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9097360E-02  (-0.9820947E-02)
 number of electron     896.0000346 magnetization 
 augmentation part      199.7449942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.2654  2.2135  2.2135  1.9199  1.6463  1.6463  1.1373  1.1373  1.0575  0.8897
  0.8897  0.8931  0.8931  0.6945  0.6945  0.7285  0.6711  0.5561  0.5561  0.4847
  0.4847  0.2509  0.3250  0.3250  0.5075  0.4270  0.4270  0.4074  0.4074  0.4637
  0.2986  0.3087  0.3482  0.4067  0.4067  0.3864

  free energy =  -0.143376044787E+04  energy without entropy=  -0.143370747302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0776
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4351: real time    3.4356
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5648: real time    3.6087

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4281530E-03  (-0.5858444E-03)
 number of electron     896.0000346 magnetization 
 augmentation part      199.7465336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.2326  2.2269  2.2269  1.9207  1.7044  1.6040  1.1491  1.1491  0.9806  0.9806
  1.0429  0.8889  0.8889  0.7909  0.6432  0.6432  0.6175  0.6175  0.5335  0.5335
  0.6017  0.4730  0.4730  0.2511  0.4311  0.4311  0.3378  0.3378  0.3707  0.3707
  0.2938  0.3235  0.4333  0.4333  0.4081  0.3844  0.3654

  free energy =  -0.143376087602E+04  energy without entropy=  -0.143370787290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1177(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1145
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3194: real time    2.3198
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3877: real time    2.4620

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3959217E-04  (-0.7273890E-04)
 number of electron     896.0000346 magnetization 
 augmentation part      199.7465336 magnetization 

  free energy =  -0.143376091561E+04  energy without entropy=  -0.143370794097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0424
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.48106-17160.48457-17235.31733   -74.81871  -502.78233    35.09798
  Hartree  2593.16362  2611.22875  2552.48582   -64.82434  -398.43157     6.51738
  E(xc)   -3993.32425 -3990.24844 -3993.65862     1.21021     1.88421    -0.34505
  Local    2188.69639  2255.28275  2393.00318   143.41954   884.37806   -40.29821
  n-local -2679.43887 -2679.43887 -2679.43887     0.00000     0.00000     0.00000
  augment  1409.04196  1409.04196  1409.04196     0.00000     0.00000     0.00000
  Kinetic 10513.85791 10508.14876 10503.41242    -3.37882     2.22498     5.17465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.11579   -22.10114   -26.10292     1.60788   -12.72664     6.14675
  in kB     -10.73763   -15.69972   -18.54242     1.14217    -9.04047     4.36639
  external pressure =      -14.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.74 kB
  Total+kin.     6.358       3.339       1.524       1.300      -6.607       8.704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76091561 eV

  energy  without entropy=    -1433.70794097  energy(sigma->0) =    -1433.74325740
 
 d Force = 0.2573471E+00[ 0.125E+00, 0.390E+00]  d Energy = 0.2572932E+00 0.539E-04
 d Force = 0.7106854E+01[ 0.473E+01, 0.948E+01]  d Ewald  = 0.7105362E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0163

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.760916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.362228 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5300: real time    0.6544
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4630.78       4591.41

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5513: real time   16.0485


--------------------------------------- Iteration   1178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0706
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8448: real time    3.8452
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9734: real time    4.0072

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2705164E+00  (-0.8375320E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7404318 magnetization 

  free energy =  -0.143403139245E+04  energy without entropy=  -0.143398933208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0749
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6492: real time    3.6496
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7898: real time    3.8234

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9535598E-02  (-0.1030583E-01)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7398218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.2894  2.1933  2.1933  1.9230  1.7646  1.5448  1.2680  1.2680  1.0688  1.0688
  0.9426  0.9426  1.0305  0.6999  0.6999  0.7461  0.7461  0.7246  0.5529  0.5529
  0.6205  0.4772  0.4772  0.2584  0.3488  0.3488  0.2878  0.3093  0.4256  0.4256
  0.4079  0.4079  0.3793  0.3793  0.4390  0.3723  0.3723  0.4051  0.4051

  free energy =  -0.143404092805E+04  energy without entropy=  -0.143399895422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0649
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3538: real time    3.3541
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4919: real time    3.5110

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4470442E-03  (-0.5802505E-03)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7397319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2614  2.2614  2.1315  2.1315  1.6331  1.4144  1.0670  1.0670  1.0521  1.0521
  0.8583  0.9436  0.7040  0.7040  0.7296  0.6208  0.6208  0.5337  0.5337  0.4561
  0.4561  0.4822  0.4822  0.2699  0.2699  0.3903  0.3903  0.3317  0.3317  0.4053
  0.4053  0.3754  0.3754  0.3396  0.3691

  free energy =  -0.143404137509E+04  energy without entropy=  -0.143399947842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1178(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3084: real time    2.3086
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3817: real time    2.4056

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4046968E-04  (-0.7001645E-04)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7397319 magnetization 

  free energy =  -0.143404141556E+04  energy without entropy=  -0.143399950355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5588: real time    0.5592
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0647: real time    0.0651
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.43074-17166.11800-17223.12313   -76.00850  -506.38685    29.57406
  Hartree  2585.86115  2604.15205  2560.58977   -67.14195  -398.33792     5.36675
  E(xc)   -3993.26516 -3990.24080 -3993.48690     1.19381     2.10105    -0.21774
  Local    2208.06198  2267.11150  2372.23449   147.91319   886.97641   -34.21024
  n-local -2678.09831 -2678.09831 -2678.09831     0.00000     0.00000     0.00000
  augment  1409.13784  1409.13784  1409.13784     0.00000     0.00000     0.00000
  Kinetic 10513.07946 10507.67939 10501.44423    -3.95879     2.27065     4.53575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.28525   -22.00780   -26.93348     1.99777   -13.37666     5.04858
  in kB     -10.85800   -15.63342   -19.13242     1.41913    -9.50222     3.58630
  external pressure =      -15.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.53 kB
  Total+kin.     6.106       3.560       0.928       1.280      -6.933       7.970


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.04141556 eV

  energy  without entropy=    -1433.99950355  energy(sigma->0) =    -1434.02744489
 
 d Force = 0.2807776E+00[ 0.148E+00, 0.414E+00]  d Energy = 0.2805000E+00 0.278E-03
 d Force = 0.6390367E+01[ 0.405E+01, 0.873E+01]  d Ewald  = 0.6388891E+01 0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.041416  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.642728 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5384: real time    0.6190
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4630.36       4592.53

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5872: real time   15.8509


--------------------------------------- Iteration   1179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0732
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7949: real time    3.7989
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9223: real time    3.9613

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2906073E+00  (-0.6956788E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7358127 magnetization 

  free energy =  -0.143433198237E+04  energy without entropy=  -0.143430029720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6277: real time    3.6280
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7921

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1009784E-01  (-0.1073426E-01)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7324375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.2546  2.2546  2.1195  2.1195  1.6369  1.4031  1.1591  1.1591  1.1479  1.0123
  1.0123  1.0203  0.5940  0.5940  0.7545  0.7545  0.7914  0.6528  0.6528  0.6050
  0.4589  0.4589  0.4679  0.4679  0.4596  0.4596  0.2725  0.2725  0.2686  0.4442
  0.3386  0.3386  0.3542  0.3542  0.4062  0.3438  0.3690

  free energy =  -0.143434208021E+04  energy without entropy=  -0.143431010475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0772
    SETDIJ:  cpu time    0.0272: real time    0.0274
     EDDAV:  cpu time    3.3772: real time    3.3776
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5215: real time    3.5506

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4751865E-03  (-0.5844355E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7319579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.2558  2.2558  2.1277  2.1277  1.7238  1.4031  1.4031  1.0943  1.0943  0.9590
  0.9590  0.9112  0.9112  0.6449  0.6449  0.7508  0.7508  0.6513  0.6513  0.4551
  0.4551  0.5523  0.5523  0.4727  0.4727  0.2712  0.2712  0.2751  0.4759  0.4478
  0.4478  0.3498  0.3498  0.3564  0.3564  0.3561  0.3689  0.3929

  free energy =  -0.143434255540E+04  energy without entropy=  -0.143431069254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1179(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3038: real time    2.3040
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3783: real time    2.4013

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4642752E-04  (-0.6494370E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7319579 magnetization 

  free energy =  -0.143434260183E+04  energy without entropy=  -0.143431066080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.58173-17170.02438-17211.79239   -77.13716  -509.43300    24.30585
  Hartree  2578.82105  2598.23128  2567.82445   -69.43809  -398.08386     3.78317
  E(xc)   -3993.19360 -3990.22407 -3993.30484     1.18891     2.30076    -0.09969
  Local    2227.39675  2276.04664  2353.12325   152.23427   889.06371   -27.76055
  n-local -2676.82309 -2676.82309 -2676.82309     0.00000     0.00000     0.00000
  augment  1409.23944  1409.23944  1409.23944     0.00000     0.00000     0.00000
  Kinetic 10512.18669 10507.15344 10499.60198    -4.53898     2.29690     3.81203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.58597   -22.03222   -27.76269     2.30895   -13.85548     4.04081
  in kB     -11.07162   -15.65077   -19.72145     1.64018    -9.84235     2.87042
  external pressure =      -15.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.26 kB
  Total+kin.     5.770       3.728       0.291       1.216      -7.162       7.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.34260183 eV

  energy  without entropy=    -1434.31066080  energy(sigma->0) =    -1434.33195482
 
 d Force = 0.3015645E+00[ 0.168E+00, 0.435E+00]  d Energy = 0.3011863E+00 0.378E-03
 d Force = 0.5728043E+01[ 0.342E+01, 0.803E+01]  d Ewald  = 0.5726616E+01 0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1175


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.342602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.943914 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5401: real time    0.6616
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4624.03       4593.52

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5355: real time   15.8711


--------------------------------------- Iteration   1180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0941
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.7992: real time    3.7997
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9263: real time    3.9838

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3074832E+00  (-0.7095385E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7269733 magnetization 

  free energy =  -0.143465003857E+04  energy without entropy=  -0.143462535811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0684
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.5930: real time    3.5933
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7302: real time    3.7575

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1037830E-01  (-0.1097638E-01)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7261104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8299
  2.2845  2.2845  1.9131  1.9131  1.6468  1.6468  1.4652  1.0679  1.0679  0.9326
  0.9326  0.6548  0.6548  0.8208  0.8208  0.7288  0.6961  0.6961  0.5422  0.5422
  0.4933  0.4933  0.2702  0.2702  0.2807  0.4688  0.4688  0.3487  0.3487  0.3335
  0.3818  0.3818  0.4043  0.4043  0.3850

  free energy =  -0.143466041687E+04  energy without entropy=  -0.143463599402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0726
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4399: real time    3.4402
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5848: real time    3.6071

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4943844E-03  (-0.6108615E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7247505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8249
  2.3014  2.2720  1.9741  1.9741  1.6669  1.4607  1.4607  1.1622  1.1622  0.9248
  0.9248  0.6695  0.6695  0.8204  0.8204  0.7582  0.7028  0.7028  0.5498  0.5498
  0.5289  0.5289  0.2132  0.4592  0.4592  0.2777  0.2777  0.4656  0.3389  0.3389
  0.3857  0.3857  0.3430  0.3953  0.3953  0.3751

  free energy =  -0.143466091126E+04  energy without entropy=  -0.143463640695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1180(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0681
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2962: real time    2.2964
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3591: real time    2.3912

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4910219E-04  (-0.7231282E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7247505 magnetization 

  free energy =  -0.143466096036E+04  energy without entropy=  -0.143463652473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5524: real time    0.5526
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.86113-17172.24109-17201.41481   -78.28809  -511.91204    19.30858
  Hartree  2571.85513  2593.41628  2574.84555   -71.54485  -397.62838     1.83019
  E(xc)   -3993.10469 -3990.18918 -3993.10949     1.19258     2.47745     0.00599
  Local    2246.83001  2282.21756  2335.09230   156.24687   890.59095   -21.02334
  n-local -2675.57507 -2675.57507 -2675.57507     0.00000     0.00000     0.00000
  augment  1409.36762  1409.36762  1409.36762     0.00000     0.00000     0.00000
  Kinetic 10511.15945 10506.52075 10497.91604    -5.11183     2.30241     3.02336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.96016   -22.11461   -28.50933     2.49467   -14.16960     3.14477
  in kB     -11.33743   -15.70930   -20.25184     1.77211   -10.06549     2.23392
  external pressure =      -15.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.98 kB
  Total+kin.     5.394       3.884      -0.331       1.079      -7.299       6.626


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.66096036 eV

  energy  without entropy=    -1434.63652473  energy(sigma->0) =    -1434.65281515
 
 d Force = 0.3186476E+00[ 0.184E+00, 0.453E+00]  d Energy = 0.3183585E+00 0.289E-03
 d Force = 0.5119683E+01[ 0.285E+01, 0.739E+01]  d Ewald  = 0.5118321E+01 0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.660960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.262273 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5358: real time    0.7073
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4620.94       4593.80

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5456: real time   15.9525


--------------------------------------- Iteration   1181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0825
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    3.7558: real time    3.7561
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8846: real time    3.9299

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3209668E+00  (-0.7639623E-02)
 number of electron     896.0000371 magnetization 
 augmentation part      199.7221382 magnetization 

  free energy =  -0.143498187804E+04  energy without entropy=  -0.143496145280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0838
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    3.5993: real time    3.5997
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7414: real time    3.7788

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9935613E-02  (-0.1051717E-01)
 number of electron     896.0000371 magnetization 
 augmentation part      199.7158901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  2.3006  2.2742  1.9423  1.9423  1.6679  1.6679  1.2735  1.2735  1.1096  0.9120
  0.9120  0.6643  0.6643  0.8337  0.8337  0.7824  0.6918  0.6918  0.7147  0.7147
  0.5280  0.5280  0.4694  0.4694  0.2275  0.2740  0.2740  0.4926  0.4926  0.3111
  0.3909  0.3909  0.3567  0.3567  0.3603  0.3864  0.3864  0.3751

  free energy =  -0.143499181365E+04  energy without entropy=  -0.143497144436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0811
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3956: real time    3.3960
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5368: real time    3.5720

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4949382E-03  (-0.6025249E-03)
 number of electron     896.0000371 magnetization 
 augmentation part      199.7171977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8135
  2.2870  2.2870  1.9478  1.9478  1.6563  1.6563  1.2776  1.2776  1.2019  0.9766
  0.9766  0.9240  0.9240  0.6499  0.6499  0.7148  0.7148  0.7394  0.6953  0.6953
  0.5350  0.5350  0.2047  0.4440  0.4440  0.4950  0.4950  0.2754  0.2754  0.4737
  0.4005  0.4005  0.3598  0.3598  0.3293  0.3503  0.3870  0.3870  0.3770

  free energy =  -0.143499230859E+04  energy without entropy=  -0.143497184065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1181(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3758: real time    2.3760
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4476: real time    2.4703

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6080202E-04  (-0.7567082E-04)
 number of electron     896.0000371 magnetization 
 augmentation part      199.7171977 magnetization 

  free energy =  -0.143499236939E+04  energy without entropy=  -0.143497193031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1944: real time    0.1944
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.19965-17172.82456-17192.05370   -79.53707  -513.81875    14.55957
  Hartree  2565.14002  2589.16107  2580.89458   -73.53526  -396.96536    -0.65714
  E(xc)   -3993.00185 -3990.14166 -3992.90504     1.20070     2.62557     0.09913
  Local    2266.00546  2286.12712  2318.87346   160.07276   891.53884   -13.79602
  n-local -2674.37292 -2674.37292 -2674.37292     0.00000     0.00000     0.00000
  augment  1409.49514  1409.49514  1409.49514     0.00000     0.00000     0.00000
  Kinetic 10510.00926 10505.76449 10496.42648    -5.65788     2.26550     2.17653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.55601   -22.42280   -29.27347     2.54325   -14.35420     2.38207
  in kB     -11.76070   -15.92822   -20.79465     1.80662   -10.19662     1.69212
  external pressure =      -16.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.59 kB
  Total+kin.     4.873       3.905      -1.005       0.860      -7.374       6.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99236939 eV

  energy  without entropy=    -1434.97193031  energy(sigma->0) =    -1434.98555637
 
 d Force = 0.3315877E+00[ 0.197E+00, 0.466E+00]  d Energy = 0.3314090E+00 0.179E-03
 d Force = 0.4561840E+01[ 0.233E+01, 0.680E+01]  d Ewald  = 0.4560542E+01 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1665


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.992369  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.593682 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5282: real time    0.6335
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4619.67       4594.36

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5625: real time   15.9688


--------------------------------------- Iteration   1182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0726
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    3.7816: real time    3.7818
       DOS:  cpu time    0.0019: real time    0.0056
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9088: real time    3.9484

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3309187E+00  (-0.5675835E-02)
 number of electron     896.0000377 magnetization 
 augmentation part      199.7111329 magnetization 

  free energy =  -0.143532322727E+04  energy without entropy=  -0.143530299967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0709
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6272: real time    3.6275
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7662: real time    3.7933

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9144568E-02  (-0.9733211E-02)
 number of electron     896.0000377 magnetization 
 augmentation part      199.7060452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.2364  2.1320  1.8205  1.8205  1.6385  1.6385  1.4955  1.1921  1.1921  1.0148
  1.0148  0.5656  0.5656  0.7238  0.7238  0.6750  0.6750  0.5365  0.5365  0.5803
  0.5803  0.1944  0.4362  0.4362  0.2767  0.2767  0.5409  0.3091  0.4804  0.3987
  0.3987  0.4107  0.4107  0.3613  0.3758  0.3857

  free energy =  -0.143533237184E+04  energy without entropy=  -0.143531240505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0675
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3724: real time    3.3731
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5109: real time    3.5335

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4400322E-03  (-0.5626709E-03)
 number of electron     896.0000377 magnetization 
 augmentation part      199.7070286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.2459  2.1269  1.8432  1.8432  1.6222  1.6222  1.4673  1.2568  1.2568  1.0467
  1.0467  0.7641  0.7641  0.5177  0.5177  0.7482  0.7482  0.7036  0.5375  0.5375
  0.1944  0.5891  0.4603  0.4603  0.5545  0.2869  0.2869  0.4540  0.4540  0.3045
  0.4386  0.4386  0.3797  0.3797  0.3561  0.3666  0.3850

  free energy =  -0.143533281187E+04  energy without entropy=  -0.143531260145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1182(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0850
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2767: real time    2.2776
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3597: real time    2.3907

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4850447E-04  (-0.6741609E-04)
 number of electron     896.0000377 magnetization 
 augmentation part      199.7070286 magnetization 

  free energy =  -0.143533286038E+04  energy without entropy=  -0.143531283352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5702: real time    0.5705
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.53453-17171.85064-17183.74470   -80.94921  -515.15483    10.00113
  Hartree  2558.60312  2585.95673  2586.67870   -75.48274  -396.28237    -3.52307
  E(xc)   -3992.88821 -3990.08393 -3992.69439     1.21582     2.74663     0.17268
  Local    2285.01730  2287.44609  2303.84643   163.87678   892.13441    -6.20916
  n-local -2673.13438 -2673.13438 -2673.13438     0.00000     0.00000     0.00000
  augment  1409.61606  1409.61606  1409.61606     0.00000     0.00000     0.00000
  Kinetic 10508.69785 10504.84555 10495.08052    -6.18507     2.18370     1.29917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.25426   -22.83601   -29.98324     2.47557   -14.37245     1.74075
  in kB     -12.25670   -16.22174   -21.29884     1.75854   -10.20958     1.23655
  external pressure =      -16.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.16 kB
  Total+kin.     4.294       3.871      -1.679       0.574      -7.360       5.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.33286038 eV

  energy  without entropy=    -1435.31283352  energy(sigma->0) =    -1435.32618476
 
 d Force = 0.3405480E+00[ 0.205E+00, 0.476E+00]  d Energy = 0.3404910E+00 0.570E-04
 d Force = 0.4053111E+01[ 0.185E+01, 0.626E+01]  d Ewald  = 0.4051856E+01 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1380


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.332860  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.934173 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5385: real time    0.6203
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4621.64       4595.62

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5122: real time   15.8271


--------------------------------------- Iteration   1183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1017
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7587: real time    3.7591
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8856: real time    3.9524

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3366368E+00  (-0.4732210E-02)
 number of electron     896.0000412 magnetization 
 augmentation part      199.7015412 magnetization 

  free energy =  -0.143566944872E+04  energy without entropy=  -0.143564627103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0835
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6377: real time    3.6382
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8217

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8302484E-02  (-0.8884595E-02)
 number of electron     896.0000412 magnetization 
 augmentation part      199.6961793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.1778  2.1778  1.8771  1.8771  1.5788  1.5788  1.4813  1.3572  1.3572  1.1368
  1.1368  0.8511  0.8511  0.7284  0.7284  0.5063  0.5063  0.7129  0.7129  0.1924
  0.5350  0.5350  0.2769  0.2769  0.4293  0.4293  0.5693  0.5010  0.5010  0.2894
  0.3707  0.3707  0.3343  0.4143  0.4143  0.3660  0.3660  0.4549  0.4549

  free energy =  -0.143567775120E+04  energy without entropy=  -0.143565460861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0823
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3110: real time    3.3112
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4536: real time    3.4823

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3883893E-03  (-0.4581735E-03)
 number of electron     896.0000412 magnetization 
 augmentation part      199.6976276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.0627  2.0627  1.8548  1.8548  1.5321  1.5321  1.1917  1.1917  1.0635  1.0635
  0.9498  0.9498  0.7128  0.7128  0.7199  0.5079  0.5079  0.1656  0.4782  0.4782
  0.4835  0.4835  0.5210  0.2977  0.2977  0.2849  0.4379  0.4379  0.3431  0.3431
  0.3830  0.3830  0.4606  0.4418  0.4115

  free energy =  -0.143567813959E+04  energy without entropy=  -0.143565493120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1183(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0671
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3074: real time    2.3080
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3833: real time    2.4034

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4362473E-04  (-0.5517494E-04)
 number of electron     896.0000412 magnetization 
 augmentation part      199.6976276 magnetization 

  free energy =  -0.143567818321E+04  energy without entropy=  -0.143565504418E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5685: real time    0.5687
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.80890-17169.41102-17176.49735   -82.58096  -515.92982     5.54476
  Hartree  2552.09642  2583.52268  2591.95319   -77.33177  -395.42758    -6.95896
  E(xc)   -3992.75930 -3990.00533 -3992.47157     1.23656     2.84267     0.22584
  Local    2303.95006  2286.56197  2290.26884   167.65510   892.23962     2.01955
  n-local -2671.90369 -2671.90369 -2671.90369     0.00000     0.00000     0.00000
  augment  1409.74811  1409.74811  1409.74811     0.00000     0.00000     0.00000
  Kinetic 10507.27847 10503.77843 10493.91938    -6.68242     2.02863     0.39804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.03033   -23.34034   -30.61457     2.29651   -14.24649     1.22923
  in kB     -12.80799   -16.58000   -21.74731     1.63134   -10.12011     0.87319
  external pressure =      -17.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.71 kB
  Total+kin.     3.674       3.789      -2.330       0.225      -7.275       5.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67818321 eV

  energy  without entropy=    -1435.65504418  energy(sigma->0) =    -1435.67047020
 
 d Force = 0.3454849E+00[ 0.210E+00, 0.481E+00]  d Energy = 0.3453228E+00 0.162E-03
 d Force = 0.3588405E+01[ 0.142E+01, 0.576E+01]  d Ewald  = 0.3587195E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.678183  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.279496 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5347: real time    0.6310
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4623.75       4595.62

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4685: real time   15.8288


--------------------------------------- Iteration   1184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0734
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.8101: real time    3.8104
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9385: real time    3.9750

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3366752E+00  (-0.5507976E-02)
 number of electron     896.0000449 magnetization 
 augmentation part      199.6921569 magnetization 

  free energy =  -0.143601481474E+04  energy without entropy=  -0.143598570728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0749: real time    0.1111
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6411: real time    3.6415
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8469

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8889364E-02  (-0.9459042E-02)
 number of electron     896.0000449 magnetization 
 augmentation part      199.6866121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.0881  2.0881  1.8703  1.8703  1.6417  1.6417  1.2702  1.2702  1.2313  1.0244
  1.0244  0.7850  0.7850  0.8370  0.8370  0.5397  0.5397  0.1535  0.5247  0.5247
  0.4838  0.4838  0.5410  0.5410  0.3002  0.3002  0.2788  0.3128  0.4150  0.4150
  0.3923  0.3923  0.3766  0.4695  0.4695  0.4335  0.4335

  free energy =  -0.143602370410E+04  energy without entropy=  -0.143599459617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3263: real time    3.3267
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4599: real time    3.4955

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4243108E-03  (-0.5057494E-03)
 number of electron     896.0000449 magnetization 
 augmentation part      199.6879655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.0990  2.0990  1.8665  1.8665  1.6578  1.6578  1.2830  1.2830  1.2130  1.0463
  1.0463  0.8056  0.8056  0.8197  0.8197  0.5304  0.5304  0.5884  0.5884  0.1811
  0.4662  0.4662  0.5319  0.5319  0.3017  0.3017  0.2756  0.5393  0.4383  0.4383
  0.3352  0.3352  0.4673  0.4673  0.4290  0.4290  0.3780  0.3780

  free energy =  -0.143602412842E+04  energy without entropy=  -0.143599512568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1184(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0646
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3080: real time    2.3083
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3723: real time    2.4014

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4075856E-04  (-0.5589768E-04)
 number of electron     896.0000449 magnetization 
 augmentation part      199.6879655 magnetization 

  free energy =  -0.143602416917E+04  energy without entropy=  -0.143599514677E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5514: real time    0.5516
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.97186-17165.61179-17170.29704   -84.47896  -516.16038     1.07451
  Hartree  2545.94896  2582.11095  2596.47733   -79.16294  -394.71183   -10.95099
  E(xc)   -3992.61285 -3989.90702 -3992.23580     1.25773     2.90633     0.25784
  Local    2322.44768  2283.34611  2278.41327   171.52922   892.17885    10.96826
  n-local -2670.69374 -2670.69374 -2670.69374     0.00000     0.00000     0.00000
  augment  1409.89612  1409.89612  1409.89612     0.00000     0.00000     0.00000
  Kinetic 10505.76053 10502.58778 10492.91009    -7.12643     1.81553    -0.50547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.85664   -23.90307   -31.16127     2.01863   -13.97150     0.84415
  in kB     -13.39497   -16.97974   -22.13566     1.43395    -9.92477     0.59965
  external pressure =      -17.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.25 kB
  Total+kin.     3.033       3.677      -2.951      -0.179      -7.115       4.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02416917 eV

  energy  without entropy=    -1435.99514677  energy(sigma->0) =    -1436.01449504
 
 d Force = 0.3461679E+00[ 0.210E+00, 0.482E+00]  d Energy = 0.3459860E+00 0.182E-03
 d Force = 0.3164580E+01[ 0.102E+01, 0.531E+01]  d Ewald  = 0.3163399E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.024169  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.625482 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5286: real time    0.6987
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4623.75       4591.69

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5069: real time   15.9317


--------------------------------------- Iteration   1185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1104
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7431: real time    3.7434
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8696: real time    3.9440

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3334863E+00  (-0.5502627E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.6831283 magnetization 

  free energy =  -0.143635761474E+04  energy without entropy=  -0.143632082344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0645
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6087: real time    3.6090
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7382: real time    3.7676

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8841234E-02  (-0.9411546E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6765330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2219  1.8189  1.8189  1.6237  1.6237  1.4170  1.4170  1.2104  1.2104  0.8904
  0.8904  0.8103  0.8103  0.5957  0.5957  0.7650  0.6951  0.5287  0.5287  0.4620
  0.4620  0.1906  0.4581  0.4581  0.3007  0.3007  0.4745  0.4745  0.2910  0.3233
  0.3752  0.3752  0.4001  0.4001  0.3968

  free energy =  -0.143636645597E+04  energy without entropy=  -0.143632986269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4382: real time    3.4385
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5747: real time    3.5975

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4316396E-03  (-0.5252301E-03)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6775870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.2002  1.8413  1.8413  1.6336  1.6336  1.4110  1.4110  1.2469  1.2469  0.9973
  0.8992  0.8992  0.8109  0.8109  0.5777  0.5777  0.6907  0.5518  0.5518  0.4387
  0.4387  0.1939  0.4598  0.4598  0.4950  0.4950  0.2987  0.2987  0.2884  0.3757
  0.3757  0.3196  0.4044  0.4044  0.3997  0.4336

  free energy =  -0.143636688761E+04  energy without entropy=  -0.143633013900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1185(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0783
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    2.3192: real time    2.3195
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3829: real time    2.4258

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3784079E-04  (-0.6044781E-04)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6775870 magnetization 

  free energy =  -0.143636692545E+04  energy without entropy=  -0.143633030135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5691: real time    0.5694
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0022
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.98152-17160.56845-17165.10558   -86.68000  -515.87146    -3.54665
  Hartree  2539.83529  2581.23978  2600.66971   -81.02929  -393.92775   -15.52232
  E(xc)   -3992.45715 -3989.79677 -3991.99457     1.27964     2.93880     0.26248
  Local    2340.73870  2278.37547  2267.78093   175.58267   891.73456    20.73450
  n-local -2669.47617 -2669.47617 -2669.47617     0.00000     0.00000     0.00000
  augment  1410.03800  1410.03800  1410.03800     0.00000     0.00000     0.00000
  Kinetic 10504.15832 10501.27255 10492.00060    -7.51366     1.51581    -1.37936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.77602   -24.54706   -31.71856     1.63937   -13.61006     0.54865
  in kB     -14.04806   -17.43720   -22.53154     1.16454    -9.66802     0.38974
  external pressure =      -18.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.75 kB
  Total+kin.     2.340       3.512      -3.602      -0.642      -6.926       4.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.36692545 eV

  energy  without entropy=    -1436.33030135  energy(sigma->0) =    -1436.35471742
 
 d Force = 0.3429115E+00[ 0.207E+00, 0.479E+00]  d Energy = 0.3427563E+00 0.155E-03
 d Force = 0.2776343E+01[ 0.662E+00, 0.489E+01]  d Ewald  = 0.2775180E+01 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1308


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.366925  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.968238 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5335: real time    0.6718
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4622.20       4590.56

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5275: real time   15.9764


--------------------------------------- Iteration   1186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0261
     EDDAV:  cpu time    3.7949: real time    3.7953
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9205: real time    3.9536

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3261042E+00  (-0.5822959E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6716844 magnetization 

  free energy =  -0.143669299181E+04  energy without entropy=  -0.143664812986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0774
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6457: real time    3.6460
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8192

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9627365E-02  (-0.1020752E-01)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6664750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.2246  1.8020  1.8020  1.6956  1.6956  1.6410  1.3738  1.3738  1.2606  1.2606
  0.9087  0.9087  0.8020  0.8020  0.6485  0.6485  0.6769  0.5349  0.5349  0.2089
  0.4383  0.4383  0.5465  0.5465  0.2930  0.2930  0.4724  0.4724  0.2895  0.5033
  0.3311  0.3875  0.3875  0.3755  0.3755  0.4491  0.4491  0.4033

  free energy =  -0.143670261918E+04  energy without entropy=  -0.143665781832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0886
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3819: real time    3.3821
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5287: real time    3.5646

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4428020E-03  (-0.5300663E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6672081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2157  1.8085  1.8085  1.6978  1.6978  1.6474  1.4056  1.4056  1.2427  1.2427
  0.9237  0.9237  0.8638  0.8638  0.6914  0.6914  0.6711  0.4710  0.4710  0.5086
  0.5086  0.4832  0.4832  0.2507  0.2725  0.2725  0.3451  0.3451  0.5288  0.5288
  0.2821  0.4792  0.4792  0.3788  0.3788  0.3310  0.4083  0.3980  0.3980

  free energy =  -0.143670306198E+04  energy without entropy=  -0.143665818842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1186(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0669
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2956: real time    2.2958
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3693: real time    2.3908

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4536848E-04  (-0.5708935E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6672081 magnetization 

  free energy =  -0.143670310735E+04  energy without entropy=  -0.143665822532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0660: real time    0.0661
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.80210-17154.40810-17160.86468   -89.21371  -515.09545    -8.47001
  Hartree  2534.01313  2581.32296  2603.81853   -82.83196  -393.37111   -20.77703
  E(xc)   -3992.29268 -3989.67646 -3991.75216     1.30245     2.94346     0.24247
  Local    2358.57411  2271.37216  2259.11950   179.77716   891.26159    31.58253
  n-local -2668.30244 -2668.30244 -2668.30244     0.00000     0.00000     0.00000
  augment  1410.17180  1410.17180  1410.17180     0.00000     0.00000     0.00000
  Kinetic 10502.50422 10499.88223 10491.17538    -7.82469     1.12085    -2.20464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.76544   -25.26932   -32.26554     1.20925   -13.14066     0.37331
  in kB     -14.75090   -17.95027   -22.92009     0.85900    -9.33458     0.26519
  external pressure =      -18.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.21 kB
  Total+kin.     1.611       3.293      -4.261      -1.127      -6.690       3.913


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70310735 eV

  energy  without entropy=    -1436.65822532  energy(sigma->0) =    -1436.68814667
 
 d Force = 0.3363794E+00[ 0.200E+00, 0.473E+00]  d Energy = 0.3361819E+00 0.198E-03
 d Force = 0.2420657E+01[ 0.332E+00, 0.451E+01]  d Ewald  = 0.2419530E+01 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.703107  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.304420 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5360: real time    0.6600
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4620.38       4593.66

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5750: real time   15.9320


--------------------------------------- Iteration   1187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0807
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7373: real time    3.7376
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8641: real time    3.9084

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3189254E+00  (-0.4153372E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6620299 magnetization 

  free energy =  -0.143702198740E+04  energy without entropy=  -0.143696905702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0734
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6609: real time    3.6612
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8294

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7305099E-02  (-0.7901990E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6529861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2477  1.9447  1.6766  1.6088  1.6088  1.5221  1.3104  1.3104  1.0093  1.0093
  1.0627  0.8030  0.8030  0.7660  0.7660  0.5872  0.5872  0.1826  0.4593  0.4593
  0.5368  0.5368  0.4849  0.4849  0.2483  0.2869  0.2869  0.4209  0.4209  0.3866
  0.3866  0.3587  0.3587  0.3318  0.4009  0.4009

  free energy =  -0.143702929250E+04  energy without entropy=  -0.143697674361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2225: real time    3.2228
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.3611: real time    3.3814

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.2826166E-03  (-0.4051789E-03)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6552578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0768  2.0768  1.7328  1.5864  1.5864  1.5273  1.3375  1.3375  1.0627  1.0627
  1.0631  0.8200  0.8200  0.7663  0.7663  0.6082  0.6082  0.5420  0.5420  0.1820
  0.4586  0.4586  0.5795  0.2723  0.2723  0.2670  0.4115  0.4115  0.3972  0.3972
  0.3608  0.3608  0.3348  0.3654  0.4398  0.4019  0.4019

  free energy =  -0.143702957512E+04  energy without entropy=  -0.143697686187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1187(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2275: real time    2.2278
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2910: real time    2.3255

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3075240E-04  (-0.4839870E-04)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6552578 magnetization 

  free energy =  -0.143702960587E+04  energy without entropy=  -0.143697701954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.40121-17147.26408-17157.50230   -92.10134  -513.87347   -13.85454
  Hartree  2528.26302  2581.86695  2606.72104   -84.63277  -392.83243   -26.53244
  E(xc)   -3992.13023 -3989.55376 -3991.51648     1.32378     2.91679     0.19766
  Local    2376.02628  2262.89948  2251.44954   184.17866   890.55423    43.43082
  n-local -2667.12788 -2667.12788 -2667.12788     0.00000     0.00000     0.00000
  augment  1410.27715  1410.27715  1410.27715     0.00000     0.00000     0.00000
  Kinetic 10500.83225 10498.43459 10490.39386    -8.04701     0.63953    -2.96134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.89211   -26.09902   -32.93656     0.72132   -12.59535     0.28016
  in kB     -15.55124   -18.53965   -23.39675     0.51239    -8.94721     0.19902
  external pressure =      -19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.41 kB
  Total+kin.     0.796       2.993      -5.019      -1.640      -6.430       3.617


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02960587 eV

  energy  without entropy=    -1436.97701954  energy(sigma->0) =    -1437.01207709
 
 d Force = 0.3268560E+00[ 0.190E+00, 0.463E+00]  d Energy = 0.3264985E+00 0.358E-03
 d Force = 0.2093420E+01[ 0.284E-01, 0.416E+01]  d Ewald  = 0.2092347E+01 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1226


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.029606  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.630918 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5418: real time    0.6301
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4622.20       4595.20

    ORTHCH:  cpu time    0.2669: real time    0.2669
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.2897: real time   15.6851


--------------------------------------- Iteration   1188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.1317
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7571: real time    3.7574
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8892: real time    3.9791

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3065298E+00  (-0.4454333E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6470348 magnetization 

  free energy =  -0.143733610490E+04  energy without entropy=  -0.143727726875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0731
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6433: real time    3.6436
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7733: real time    3.8114

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7283230E-02  (-0.7886704E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6449760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.1075  2.1075  1.7041  1.7041  1.5670  1.5670  1.3176  1.3176  1.1472  1.1472
  0.9706  0.9706  0.8302  0.8302  0.6902  0.6902  0.7399  0.6357  0.6357  0.4567
  0.4567  0.1996  0.5537  0.5537  0.4080  0.4080  0.2709  0.2709  0.3485  0.3485
  0.4185  0.4185  0.4483  0.3212  0.3819  0.3819  0.3727  0.3727  0.3742

  free energy =  -0.143734338813E+04  energy without entropy=  -0.143728441281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0754
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3681: real time    3.3684
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5085: real time    3.5383

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3105663E-03  (-0.4051125E-03)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6445479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.1581  2.1581  1.7800  1.7800  1.3840  1.3840  1.2676  1.2676  1.1253  0.9372
  0.9372  0.7197  0.7197  0.7496  0.7496  0.6327  0.6327  0.4670  0.4670  0.4982
  0.4982  0.2202  0.2443  0.4402  0.4402  0.3095  0.3095  0.3459  0.3459  0.3999
  0.3999  0.3641  0.4234  0.4770  0.4770

  free energy =  -0.143734369870E+04  energy without entropy=  -0.143728475507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1188(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0761
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2290: real time    2.2292
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3028: real time    2.3331

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2628849E-04  (-0.4885460E-04)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6445479 magnetization 

  free energy =  -0.143734372499E+04  energy without entropy=  -0.143728475114E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.2071: real time    0.2071
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.74763-17139.27746-17154.93145   -95.35673  -512.25140   -19.85938
  Hartree  2523.05157  2582.90993  2609.12216   -86.59508  -392.50699   -32.95877
  E(xc)   -3991.95335 -3989.41166 -3991.26801     1.34473     2.86359     0.12863
  Local    2392.76150  2253.23097  2245.15598   189.00697   889.83361    56.58550
  n-local -2666.01199 -2666.01199 -2666.01199     0.00000     0.00000     0.00000
  augment  1410.41286  1410.41286  1410.41286     0.00000     0.00000     0.00000
  Kinetic 10499.18963 10496.98372 10489.63729    -8.17819     0.06037    -3.62967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.92888   -26.79510   -33.51463     0.22171   -12.00081     0.26631
  in kB     -16.28772   -19.03412   -23.80740     0.15749    -8.52488     0.18917
  external pressure =      -19.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.96 kB
  Total+kin.     0.056       2.778      -5.715      -2.148      -6.162       3.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.34372499 eV

  energy  without entropy=    -1437.28475114  energy(sigma->0) =    -1437.32406704
 
 d Force = 0.3146530E+00[ 0.178E+00, 0.451E+00]  d Energy = 0.3141191E+00 0.534E-03
 d Force = 0.1789674E+01[-0.254E+00, 0.383E+01]  d Ewald  = 0.1788652E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1376


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.343725  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.945038 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5317: real time    0.6717
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36841.08 KBytes
  max/ min on nodes  :       4619.53       4592.81

    ORTHCH:  cpu time    0.2542: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4412: real time   15.8786


--------------------------------------- Iteration   1189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1324
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6975: real time    3.6983
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8292: real time    3.9228

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2911932E+00  (-0.5084285E-02)
 number of electron     895.9999535 magnetization 
 augmentation part      199.6405555 magnetization 

  free energy =  -0.143763489192E+04  energy without entropy=  -0.143757128121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0866
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6184: real time    3.6189
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7547: real time    3.8025

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7836563E-02  (-0.8373973E-02)
 number of electron     895.9999535 magnetization 
 augmentation part      199.6347156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.1819  2.1819  1.8455  1.8455  1.4372  1.4372  1.2471  1.2471  1.0994  1.0193
  1.0193  0.7684  0.7684  0.8229  0.8229  0.6499  0.6499  0.6155  0.6155  0.4598
  0.4598  0.2196  0.2440  0.5047  0.5047  0.4253  0.4253  0.3064  0.3064  0.3559
  0.3559  0.3574  0.4207  0.4207  0.4321  0.4213  0.4213

  free energy =  -0.143764272848E+04  energy without entropy=  -0.143757903118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0948
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3716: real time    3.3719
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5015: real time    3.5613

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3428675E-03  (-0.4378668E-03)
 number of electron     895.9999535 magnetization 
 augmentation part      199.6347960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1774  2.1774  1.8229  1.8229  1.5159  1.5159  1.2228  1.2228  1.0706  1.0706
  1.0314  0.8467  0.8467  0.7639  0.7639  0.7933  0.6348  0.6348  0.4638  0.4638
  0.2173  0.2329  0.5141  0.5141  0.5460  0.4246  0.4246  0.4882  0.4882  0.3052
  0.3052  0.3576  0.3576  0.4155  0.4155  0.4246  0.3907  0.3587

  free energy =  -0.143764307135E+04  energy without entropy=  -0.143757968648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1189(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0726
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2633: real time    2.2635
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3333: real time    2.3650

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3048023E-04  (-0.4724674E-04)
 number of electron     895.9999535 magnetization 
 augmentation part      199.6347960 magnetization 

  free energy =  -0.143764310183E+04  energy without entropy=  -0.143757956381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0413: real time    0.0431
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.80698-17130.59638-17153.05591   -98.98673  -510.28179   -26.63693
  Hartree  2517.99896  2584.69786  2610.85521   -88.65069  -392.34709   -40.13625
  E(xc)   -3991.76402 -3989.25479 -3991.01167     1.36531     2.78439     0.03466
  Local    2409.08610  2242.18134  2240.32974   194.21290   889.08984    71.24531
  n-local -2664.92733 -2664.92733 -2664.92733     0.00000     0.00000     0.00000
  augment  1410.57862  1410.57862  1410.57862     0.00000     0.00000     0.00000
  Kinetic 10497.57871 10495.54361 10488.89568    -8.21218    -0.61282    -4.19551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.88742   -27.40856   -33.96715    -0.27138   -11.36747     0.31128
  in kB     -16.96863   -19.46990   -24.12884    -0.19278    -8.07498     0.22112
  external pressure =      -20.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.44 kB
  Total+kin.    -0.618       2.608      -6.318      -2.637      -5.891       3.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.64310183 eV

  energy  without entropy=    -1437.57956381  energy(sigma->0) =    -1437.62192249
 
 d Force = 0.2997182E+00[ 0.163E+00, 0.437E+00]  d Energy = 0.2993768E+00 0.341E-03
 d Force = 0.1504481E+01[-0.520E+00, 0.353E+01]  d Ewald  = 0.1503491E+01 0.990E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.643102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.244414 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5436: real time    0.6421
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36840.09 KBytes
  max/ min on nodes  :       4618.69       4592.81

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4009: real time   15.8278


--------------------------------------- Iteration   1190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0896
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7378: real time    3.7381
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8699: real time    3.9187

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2735932E+00  (-0.5673998E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6310546 magnetization 

  free energy =  -0.143791666454E+04  energy without entropy=  -0.143785049635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6464: real time    3.6467
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8203

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8557000E-02  (-0.9135261E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6242193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1934  1.9438  1.9438  1.6595  1.6595  1.2737  1.2737  1.2353  1.2353  0.8632
  0.8632  0.8508  0.8508  0.7188  0.7188  0.7119  0.7119  0.7151  0.4802  0.4802
  0.4217  0.4217  0.4983  0.4281  0.4281  0.2634  0.2634  0.4246  0.4246  0.3618
  0.3618  0.3248  0.3393  0.3393  0.3648

  free energy =  -0.143792522154E+04  energy without entropy=  -0.143785898145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0692
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3442: real time    3.3445
       DOS:  cpu time    0.0019: real time    0.0043
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4757: real time    3.5118

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3647727E-03  (-0.4808497E-03)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6247547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1908  1.9730  1.9730  1.6494  1.6494  1.2923  1.2923  1.2515  1.2515  0.8931
  0.8931  0.8017  0.8017  0.8156  0.8156  0.6560  0.6560  0.7042  0.4745  0.4745
  0.4221  0.4221  0.5460  0.4398  0.4398  0.2684  0.2775  0.3357  0.3357  0.3063
  0.4634  0.4276  0.4276  0.3705  0.3705  0.3680

  free energy =  -0.143792558631E+04  energy without entropy=  -0.143785962495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1190(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0903
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3401: real time    2.3403
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4035: real time    2.4580

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1597404E-04  (-0.6064312E-04)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6247547 magnetization 

  free energy =  -0.143792560228E+04  energy without entropy=  -0.143785953468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5664: real time    0.5680
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0643: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.54154-17121.37571-17151.77640  -102.98859  -508.02131   -34.32754
  Hartree  2512.91490  2586.75048  2612.18668   -90.68747  -392.19154   -47.95950
  E(xc)   -3991.58411 -3989.09942 -3990.76570     1.38994     2.68069    -0.07764
  Local    2425.00842  2230.27575  2236.46403   199.69639   888.17176    87.45096
  n-local -2663.84609 -2663.84609 -2663.84609     0.00000     0.00000     0.00000
  augment  1410.71777  1410.71777  1410.71777     0.00000     0.00000     0.00000
  Kinetic 10496.03143 10494.09568 10488.12605    -8.15369    -1.37832    -4.65475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.93070   -28.11302   -34.52514    -0.74342   -10.73873     0.43153
  in kB     -17.70973   -19.97031   -24.52521    -0.52809    -7.62834     0.30654
  external pressure =      -20.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.99 kB
  Total+kin.    -1.343       2.352      -6.988      -3.096      -5.646       2.910


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92560228 eV

  energy  without entropy=    -1437.85953468  energy(sigma->0) =    -1437.90357975
 
 d Force = 0.2826493E+00[ 0.146E+00, 0.419E+00]  d Energy = 0.2825005E+00 0.149E-03
 d Force = 0.1235143E+01[-0.774E+00, 0.324E+01]  d Ewald  = 0.1234266E+01 0.877E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1288


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.925602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.526915 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5532: real time    0.6511
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4621.78       4593.52

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5246: real time   15.9175


--------------------------------------- Iteration   1191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.1135
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6777: real time    3.6780
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8088: real time    3.8868

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2542516E+00  (-0.6297390E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6183498 magnetization 

  free energy =  -0.143817983790E+04  energy without entropy=  -0.143811307181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0967
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6494: real time    3.6511
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7973: real time    3.8435

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9116593E-02  (-0.9679580E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6146929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2187  1.9770  1.9770  1.8241  1.5147  1.5147  1.2769  1.2769  1.2074  1.0699
  1.0699  0.8014  0.8014  0.7760  0.7555  0.7555  0.6525  0.6525  0.6431  0.4765
  0.4765  0.4217  0.4217  0.4981  0.4981  0.4509  0.4509  0.2668  0.3507  0.3507
  0.3008  0.3008  0.3770  0.3770  0.3315  0.4096  0.4096  0.3773

  free energy =  -0.143818895449E+04  energy without entropy=  -0.143812221329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0770
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3631: real time    3.3634
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5018: real time    3.5354

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3649801E-03  (-0.4837645E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6152457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.1420  2.1420  1.9052  1.8233  1.5080  1.5080  1.3557  1.2817  1.2817  1.0956
  1.0956  0.8564  0.8564  0.8330  0.6587  0.6587  0.7244  0.7244  0.5346  0.5346
  0.4317  0.4317  0.5554  0.5554  0.4960  0.4556  0.4556  0.3539  0.3539  0.3819
  0.3819  0.2714  0.2973  0.2973  0.3692  0.3692  0.4104  0.4104  0.3764

  free energy =  -0.143818931947E+04  energy without entropy=  -0.143812253280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1191(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0766
    SETDIJ:  cpu time    0.0259: real time    0.0279
     EDDAV:  cpu time    2.2689: real time    2.2691
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3333: real time    2.3759

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3360311E-04  (-0.5372051E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6152457 magnetization 

  free energy =  -0.143818935307E+04  energy without entropy=  -0.143812252388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5615: real time    0.5632
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.90504-17111.77413-17150.98888  -107.35072  -505.53066   -43.05266
  Hartree  2507.95640  2589.56225  2613.03335   -92.90454  -392.26010   -56.63236
  E(xc)   -3991.40759 -3988.94090 -3990.52428     1.41822     2.55431    -0.20558
  Local    2440.43386  2217.25113  2233.65826   205.68246   887.31125   105.52140
  n-local -2662.77398 -2662.77398 -2662.77398     0.00000     0.00000     0.00000
  augment  1410.84288  1410.84288  1410.84288     0.00000     0.00000     0.00000
  Kinetic 10494.55282 10492.67553 10487.30864    -7.99077    -2.22457    -5.02020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.93213   -28.78870   -35.07549    -1.14535   -10.14977     0.61060
  in kB     -18.42110   -20.45029   -24.91616    -0.81361    -7.20997     0.43374
  external pressure =      -21.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.52 kB
  Total+kin.    -2.030       2.093      -7.637      -3.487      -5.447       2.741


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.18935307 eV

  energy  without entropy=    -1438.12252388  energy(sigma->0) =    -1438.16707668
 
 d Force = 0.2641352E+00[ 0.128E+00, 0.400E+00]  d Energy = 0.2637508E+00 0.384E-03
 d Force = 0.9751145E+00[-0.102E+01, 0.297E+01]  d Ewald  = 0.9743344E+00 0.780E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1199


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.189353  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.790666 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5455: real time    0.6470
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36841.22 KBytes
  max/ min on nodes  :       4621.92       4589.72

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4168: real time   15.8263


--------------------------------------- Iteration   1192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0820
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.7335: real time    3.7338
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8660: real time    3.9070

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2338789E+00  (-0.6810561E-02)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6096704 magnetization 

  free energy =  -0.143842319842E+04  energy without entropy=  -0.143835665483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0747
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6539: real time    3.6542
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7979: real time    3.8245

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9476601E-02  (-0.1006152E-01)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6047869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1825  2.1825  1.9671  1.6376  1.4793  1.4793  1.3153  1.3153  1.0546  0.8987
  0.8987  0.7881  0.7881  0.6743  0.6743  0.7412  0.7412  0.5137  0.5137  0.4023
  0.4023  0.5523  0.2661  0.2661  0.3959  0.3959  0.4144  0.4144  0.2958  0.3595
  0.3595  0.3477  0.4672  0.4672  0.4154  0.4154

  free energy =  -0.143843267502E+04  energy without entropy=  -0.143836608814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0981
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3128: real time    3.3132
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    3.4428: real time    3.5073

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3910917E-03  (-0.4967465E-03)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6047174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1726  2.1726  1.9791  1.6488  1.4887  1.4887  1.3142  1.3142  0.9969  0.9969
  1.0480  0.7783  0.7783  0.7468  0.7468  0.8034  0.7776  0.5488  0.5488  0.4557
  0.4557  0.4037  0.4037  0.4394  0.4394  0.3639  0.3639  0.2681  0.4552  0.4552
  0.4353  0.3108  0.3108  0.3490  0.3490  0.3676  0.3463

  free energy =  -0.143843306611E+04  energy without entropy=  -0.143836654379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1192(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0736
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3127: real time    2.3129
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3790: real time    2.4154

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3507945E-04  (-0.5409499E-04)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6047174 magnetization 

  free energy =  -0.143843310119E+04  energy without entropy=  -0.143836662001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.84105-17101.95649-17150.59023  -112.05137  -502.87526   -52.91141
  Hartree  2503.40040  2592.51972  2613.59606   -95.08904  -392.39099   -65.96236
  E(xc)   -3991.23730 -3988.78303 -3990.28898     1.44937     2.41221    -0.35009
  Local    2455.00771  2203.91729  2231.66863   211.92615   886.41897   125.33717
  n-local -2661.77550 -2661.77550 -2661.77550     0.00000     0.00000     0.00000
  augment  1410.95411  1410.95411  1410.95411     0.00000     0.00000     0.00000
  Kinetic 10493.14266 10491.31185 10486.44153    -7.74279    -3.15882    -5.27745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.98046   -29.44353   -35.62586    -1.50768    -9.59388     0.83586
  in kB     -19.16579   -20.91545   -25.30712    -1.07100    -6.81509     0.59376
  external pressure =      -21.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.06 kB
  Total+kin.    -2.742       1.819      -8.266      -3.831      -5.286       2.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.43310119 eV

  energy  without entropy=    -1438.36662001  energy(sigma->0) =    -1438.41094080
 
 d Force = 0.2442370E+00[ 0.108E+00, 0.380E+00]  d Energy = 0.2437481E+00 0.489E-03
 d Force = 0.7205097E+00[-0.126E+01, 0.270E+01]  d Ewald  = 0.7198338E+00 0.676E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1167


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.433101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.034414 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5440: real time    0.6435
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4624.03       4591.55

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4696: real time   15.8381


--------------------------------------- Iteration   1193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1096
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7368: real time    3.7371
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8682: real time    3.9375

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2115659E+00  (-0.8668256E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5998662 magnetization 

  free energy =  -0.143864463202E+04  energy without entropy=  -0.143857903683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0818
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6180: real time    3.6189
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7494: real time    3.7960

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1086853E-01  (-0.1143735E-01)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5967570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1651  2.1651  1.9809  1.5816  1.5490  1.5490  1.3268  1.3268  1.1312  1.1312
  1.0439  0.7723  0.7723  0.8116  0.8116  0.8259  0.6487  0.6487  0.5529  0.5529
  0.2066  0.3972  0.3972  0.5521  0.4233  0.4233  0.4154  0.4154  0.2951  0.2951
  0.2962  0.3517  0.3517  0.3720  0.3976  0.4588  0.4588  0.4333  0.4614

  free energy =  -0.143865550055E+04  energy without entropy=  -0.143858999319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0793
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.3564: real time    3.3567
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5031: real time    3.5313

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4786478E-03  (-0.5605917E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5966045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1442  2.1442  2.0535  1.5415  1.4188  1.4188  1.0994  1.0994  1.1843  1.1843
  0.5673  0.5673  0.8329  0.7305  0.7305  0.6157  0.6157  0.6408  0.6408  0.2130
  0.4189  0.4189  0.5606  0.4419  0.4419  0.2918  0.2918  0.3733  0.3733  0.4219
  0.4219  0.4442  0.3901  0.3395  0.3637

  free energy =  -0.143865597920E+04  energy without entropy=  -0.143859039465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1193(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0679
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3274: real time    2.3277
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3983: real time    2.4240

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4511984E-04  (-0.5778722E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5966045 magnetization 

  free energy =  -0.143865602432E+04  energy without entropy=  -0.143859046066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.2031: real time    0.2032
    FORCOR:  cpu time    0.0658: real time    0.0660
    FORHAR:  cpu time    0.0404: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.28038-17092.09389-17150.47876  -117.05627  -500.12354   -63.97785
  Hartree  2499.45424  2595.79138  2613.95690   -97.57411  -392.59399   -76.08932
  E(xc)   -3991.07002 -3988.62207 -3990.05318     1.48344     2.25428    -0.50443
  Local    2468.50890  2190.28774  2230.34889   218.76396   885.50913   147.10082
  n-local -2660.81660 -2660.81660 -2660.81660     0.00000     0.00000     0.00000
  augment  1411.07124  1411.07124  1411.07124     0.00000     0.00000     0.00000
  Kinetic 10491.82591 10490.05646 10485.54044    -7.39500    -4.14127    -5.45729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.93818   -29.95722   -36.06255    -1.77797    -9.09540     1.07193
  in kB     -19.84612   -21.28036   -25.61733    -1.26299    -6.46099     0.76146
  external pressure =      -22.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.52 kB
  Total+kin.    -3.382       1.613      -8.789      -4.087      -5.176       2.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.65602432 eV

  energy  without entropy=    -1438.59046066  energy(sigma->0) =    -1438.63416976
 
 d Force = 0.2232834E+00[ 0.874E-01, 0.359E+00]  d Energy = 0.2229231E+00 0.360E-03
 d Force = 0.4662782E+00[-0.151E+01, 0.244E+01]  d Ewald  = 0.4657094E+00 0.569E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1466


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.656024  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.257337 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5422: real time    0.6242
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4622.91       4590.98

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4907: real time   15.8739


--------------------------------------- Iteration   1194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1204
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7708: real time    3.7712
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8979: real time    3.9814

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1879775E+00  (-0.1139028E-01)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5941597 magnetization 

  free energy =  -0.143884395665E+04  energy without entropy=  -0.143877956939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0913
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5686: real time    3.5689
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7015: real time    3.7573

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1273988E-01  (-0.1331773E-01)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5870699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.1324  2.1324  2.0648  1.5371  1.3932  1.3932  1.2464  1.2464  1.1463  1.1463
  0.7164  0.7164  0.8197  0.8197  0.8517  0.6364  0.6364  0.6880  0.5510  0.5510
  0.5785  0.2157  0.4303  0.4303  0.3968  0.3968  0.3803  0.3803  0.2948  0.2948
  0.4421  0.4421  0.4229  0.3717  0.3717  0.3384  0.3717

  free energy =  -0.143885669654E+04  energy without entropy=  -0.143879238998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0765
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4335: real time    3.4358
       DOS:  cpu time    0.0020: real time    0.0051
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5636: real time    3.6083

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5364551E-03  (-0.6912482E-03)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5896931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1066  2.1066  2.0027  1.6464  1.3464  1.3464  1.3958  1.3958  1.1559  1.1559
  0.7142  0.7142  0.8270  0.8270  0.8697  0.7241  0.6422  0.6422  0.4180  0.4180
  0.3868  0.3868  0.5397  0.5063  0.5063  0.4477  0.4477  0.2645  0.2645  0.4610
  0.4610  0.2960  0.3839  0.3839  0.3473  0.3473  0.3969  0.3674

  free energy =  -0.143885723299E+04  energy without entropy=  -0.143879279909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1194(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0743
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4842: real time    2.4845
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5557: real time    2.5862

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.5113422E-04  (-0.7685182E-04)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5896931 magnetization 

  free energy =  -0.143885728413E+04  energy without entropy=  -0.143879293234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17281.14068-17082.36271-17150.55581  -122.31819  -497.34501   -76.29767
  Hartree  2495.72293  2599.22052  2614.11799  -100.14175  -393.05660   -86.80453
  E(xc)   -3990.90133 -3988.45892 -3989.81695     1.51906     2.08610    -0.66775
  Local    2481.27575  2176.69406  2229.57628   225.91534   884.81529   170.61609
  n-local -2659.98023 -2659.98023 -2659.98023     0.00000     0.00000     0.00000
  augment  1411.20571  1411.20571  1411.20571     0.00000     0.00000     0.00000
  Kinetic 10490.62088 10488.99249 10484.63084    -6.95173    -5.15111    -5.55410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.82845   -30.32057   -36.45365    -1.97727    -8.65134     1.29203
  in kB     -20.47853   -21.53846   -25.89515    -1.40457    -6.14555     0.91781
  external pressure =      -22.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.91 kB
  Total+kin.    -3.966       1.476      -9.252      -4.269      -5.110       2.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.85728413 eV

  energy  without entropy=    -1438.79293234  energy(sigma->0) =    -1438.83583353
 
 d Force = 0.2017168E+00[ 0.664E-01, 0.337E+00]  d Energy = 0.2012598E+00 0.457E-03
 d Force = 0.2066669E+00[-0.176E+01, 0.218E+01]  d Ewald  = 0.2062272E+00 0.440E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.857284  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.458597 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5433: real time    0.6741
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4620.80       4590.28

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6855: real time   16.1386


--------------------------------------- Iteration   1195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0730
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7853: real time    3.7856
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9145: real time    3.9475

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1657251E+00  (-0.1045393E-01)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5871856 magnetization 

  free energy =  -0.143902295807E+04  energy without entropy=  -0.143895986934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0693: real time    0.1113
    SETDIJ:  cpu time    0.0246: real time    0.0255
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8557

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1337821E-01  (-0.1398606E-01)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5824480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.0633  2.0633  2.0044  1.7008  1.3480  1.3480  1.3041  1.3041  0.9333  0.9333
  0.6631  0.6631  0.7478  0.7478  0.7692  0.7692  0.3971  0.3971  0.5800  0.5800
  0.4989  0.4989  0.2331  0.5173  0.5173  0.3123  0.3123  0.2797  0.4292  0.4292
  0.3611  0.3611  0.3425  0.4063  0.3748

  free energy =  -0.143903633628E+04  energy without entropy=  -0.143897354158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0958
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3866: real time    3.3869
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5147: real time    3.5773

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5674475E-03  (-0.6839422E-03)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5827185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.0620  2.0620  2.0050  1.6970  1.3413  1.3413  1.3532  1.3532  0.9251  0.9251
  0.8526  0.8526  0.6372  0.6372  0.7347  0.7347  0.6003  0.6003  0.4678  0.4678
  0.5101  0.5101  0.2332  0.3883  0.3883  0.3052  0.3052  0.5226  0.4885  0.4885
  0.3138  0.3597  0.3597  0.3419  0.3819  0.3819

  free energy =  -0.143903690373E+04  energy without entropy=  -0.143897405433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1195(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0752
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4724: real time    2.4730
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.5361: real time    2.5764

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5388951E-04  (-0.7317519E-04)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5827185 magnetization 

  free energy =  -0.143903695762E+04  energy without entropy=  -0.143897416324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.32693-17072.94227-17150.72782  -127.77668  -494.61002   -89.88646
  Hartree  2491.88611  2602.84859  2613.96384  -102.66149  -393.30183   -98.31069
  E(xc)   -3990.73747 -3988.30735 -3989.59353     1.55926     1.90954    -0.83297
  Local    2493.47866  2163.14849  2229.28546   233.19626   883.89496   196.13803
  n-local -2659.25348 -2659.25348 -2659.25348     0.00000     0.00000     0.00000
  augment  1411.33271  1411.33271  1411.33271     0.00000     0.00000     0.00000
  Kinetic 10489.49465 10488.14589 10483.74538    -6.41946    -6.16603    -5.58869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.75724   -30.65891   -36.87891    -2.10212    -8.27338     1.51922
  in kB     -21.13830   -21.77881   -26.19724    -1.49326    -5.87706     1.07919
  external pressure =      -23.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -4.32 kB
  Total+kin.    -4.570       1.316      -9.707      -4.371      -5.091       2.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.03695762 eV

  energy  without entropy=    -1438.97416324  energy(sigma->0) =    -1439.01602616
 
 d Force = 0.1799486E+00[ 0.450E-01, 0.315E+00]  d Energy = 0.1796735E+00 0.275E-03
 d Force =-0.6175949E-01[-0.203E+01, 0.191E+01]  d Ewald  =-0.6208619E-01 0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1759


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0143

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.036958  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.638270 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5424: real time    0.6923
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4624.03       4590.14

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.7372: real time   16.3588


--------------------------------------- Iteration   1196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1266
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7495: real time    3.7499
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8805: real time    3.9667

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1464860E+00  (-0.7102431E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5809361 magnetization 

  free energy =  -0.143918338969E+04  energy without entropy=  -0.143912274827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0733
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6315: real time    3.6319
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7727: real time    3.8005

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1066196E-01  (-0.1129979E-01)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5773948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.0877  2.0015  1.9761  1.9761  1.3556  1.3556  1.3643  1.3643  0.9507  0.9507
  0.8975  0.8975  0.8237  0.8237  0.6601  0.6601  0.7807  0.5627  0.5627  0.5476
  0.5476  0.2325  0.3276  0.3276  0.5579  0.5579  0.3859  0.3859  0.3889  0.3889
  0.5013  0.2942  0.4638  0.3344  0.3344  0.4114  0.3810  0.3810

  free energy =  -0.143919405164E+04  energy without entropy=  -0.143913339392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0798
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4144: real time    3.4147
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5439: real time    3.5891

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4400506E-03  (-0.6004699E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5773348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.1979  2.0150  1.9273  1.9273  1.3952  1.3952  1.3685  1.3685  1.0493  1.0493
  0.9825  0.9825  0.6952  0.6952  0.7824  0.7824  0.7591  0.5269  0.5269  0.2017
  0.5386  0.5386  0.3297  0.3297  0.5346  0.5346  0.5443  0.3780  0.3780  0.5134
  0.3886  0.3886  0.2902  0.4248  0.4248  0.3410  0.3410  0.3836  0.3836

  free energy =  -0.143919449169E+04  energy without entropy=  -0.143913384019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1196(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0682
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.3486: real time    2.3489
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4191: real time    2.4440

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3880267E-04  (-0.7108898E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5773348 magnetization 

  free energy =  -0.143919453050E+04  energy without entropy=  -0.143913386678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0351: real time    0.0351
    FORNL :  cpu time    0.5562: real time    0.5566
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.73262-17064.01555-17150.90874  -133.35654  -491.98760  -104.73120
  Hartree  2488.54869  2606.64523  2613.76591  -105.36562  -393.61859  -110.47075
  E(xc)   -3990.59176 -3988.16868 -3989.38954     1.60101     1.73189    -1.00294
  Local    2504.48558  2149.97906  2229.18670   240.78425   883.09126   223.46327
  n-local -2658.64633 -2658.64633 -2658.64633     0.00000     0.00000     0.00000
  augment  1411.43806  1411.43806  1411.43806     0.00000     0.00000     0.00000
  Kinetic 10488.43815 10487.49285 10482.91221    -5.79552    -7.17881    -5.56282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.69172   -30.90684   -37.27320    -2.13242    -7.96185     1.69557
  in kB     -21.80211   -21.95493   -26.47733    -1.51478    -5.65577     1.20446
  external pressure =      -23.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.70 kB
  Total+kin.    -5.170       1.178     -10.104      -4.378      -5.116       2.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.19453050 eV

  energy  without entropy=    -1439.13386678  energy(sigma->0) =    -1439.17430926
 
 d Force = 0.1578771E+00[ 0.232E-01, 0.293E+00]  d Energy = 0.1575729E+00 0.304E-03
 d Force =-0.3403853E+00[-0.231E+01, 0.163E+01]  d Ewald  =-0.3405913E+00 0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.194530  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.795843 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5213: real time    0.6172
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4623.61       4590.14

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5493: real time   15.9429


--------------------------------------- Iteration   1197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0675
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7513: real time    3.7517
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8810: real time    3.9100

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1244221E+00  (-0.6358968E-02)
 number of electron     895.9999828 magnetization 
 augmentation part      199.5759010 magnetization 

  free energy =  -0.143931891375E+04  energy without entropy=  -0.143926074806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0825
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6481: real time    3.6484
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0608
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8266

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1000528E-01  (-0.1064433E-01)
 number of electron     895.9999829 magnetization 
 augmentation part      199.5689335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.0958  2.0958  1.9120  1.9120  1.3256  1.3256  1.3858  1.1969  1.1969  1.1477
  0.8953  0.8111  0.8111  0.7591  0.7591  0.4959  0.4959  0.6060  0.6060  0.2141
  0.3511  0.3511  0.5011  0.5011  0.3087  0.3087  0.4979  0.4979  0.2851  0.3931
  0.3931  0.3416  0.3416  0.4258  0.4258  0.4013

  free energy =  -0.143932891904E+04  energy without entropy=  -0.143927081727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0953
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4142: real time    3.4145
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5415: real time    3.6051

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4416328E-03  (-0.5393885E-03)
 number of electron     895.9999828 magnetization 
 augmentation part      199.5707420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.0788  2.0788  1.8991  1.8991  1.4631  1.3239  1.3239  1.2524  1.2524  1.0621
  0.8537  0.8537  0.8088  0.8088  0.8123  0.5172  0.5172  0.6253  0.6253  0.1960
  0.5224  0.5224  0.3924  0.3924  0.2935  0.2935  0.4956  0.4956  0.2919  0.4207
  0.4207  0.3814  0.3814  0.3202  0.3867  0.3865  0.3865

  free energy =  -0.143932936067E+04  energy without entropy=  -0.143927145492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1197(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0694
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2649: real time    2.2651
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3280: real time    2.3612

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3425041E-04  (-0.5635960E-04)
 number of electron     895.9999828 magnetization 
 augmentation part      199.5707420 magnetization 

  free energy =  -0.143932939492E+04  energy without entropy=  -0.143927146365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.24293-17055.76424-17151.01799  -138.97177  -489.54121  -120.79044
  Hartree  2485.58621  2610.40248  2613.47095  -108.15881  -393.88300  -123.12023
  E(xc)   -3990.46726 -3988.05334 -3989.21600     1.64447     1.55385    -1.17366
  Local    2514.24214  2137.50648  2229.16361   248.50718   882.26649   252.37522
  n-local -2658.20336 -2658.20336 -2658.20336     0.00000     0.00000     0.00000
  augment  1411.48802  1411.48802  1411.48802     0.00000     0.00000     0.00000
  Kinetic 10487.43300 10487.07034 10482.19159    -5.10287    -8.15535    -5.49689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.79566   -31.18511   -37.75467    -2.08178    -7.75922     1.79399
  in kB     -22.58631   -22.15260   -26.81934    -1.47881    -5.51183     1.27437
  external pressure =      -23.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -5.15 kB
  Total+kin.    -5.881       0.973     -10.528      -4.296      -5.209       1.998


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.32939492 eV

  energy  without entropy=    -1439.27146365  energy(sigma->0) =    -1439.31008450
 
 d Force = 0.1351240E+00[ 0.427E-03, 0.270E+00]  d Energy = 0.1348644E+00 0.260E-03
 d Force =-0.6315716E+00[-0.260E+01, 0.134E+01]  d Ewald  =-0.6317049E+00 0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.329395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.930707 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5445: real time    0.6364
    FEWALD:  cpu time    0.0087: real time    0.0108

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4625.30       4587.89

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4926: real time   15.8486


--------------------------------------- Iteration   1198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0870
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7453: real time    3.7456
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8775: real time    3.9252

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1000129E+00  (-0.7434320E-02)
 number of electron     895.9999862 magnetization 
 augmentation part      199.5673078 magnetization 

  free energy =  -0.143942937361E+04  energy without entropy=  -0.143937382149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0753
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6039: real time    3.6042
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7352: real time    3.7722

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1076720E-01  (-0.1143190E-01)
 number of electron     895.9999861 magnetization 
 augmentation part      199.5644357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.1114  2.1114  1.9526  1.9526  1.3991  1.3991  1.3436  1.3436  1.0685  1.0685
  1.0516  1.0516  0.8461  0.8461  0.7305  0.6687  0.6687  0.6096  0.6096  0.5132
  0.5132  0.2001  0.3473  0.3473  0.4771  0.4771  0.3024  0.3024  0.2887  0.3191
  0.4193  0.4193  0.4325  0.4325  0.4664  0.3898  0.3898  0.3776  0.4058

  free energy =  -0.143944014081E+04  energy without entropy=  -0.143938484765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0963
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.3821: real time    3.3824
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5288: real time    3.5771

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4515263E-03  (-0.5678516E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.5658162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.0883  2.0305  2.0305  1.5205  1.3710  1.3710  1.3056  1.3056  1.0820  0.8869
  0.8869  0.7952  0.7952  0.7580  0.6727  0.6727  0.5384  0.5384  0.5752  0.2273
  0.4608  0.4608  0.4326  0.4326  0.3686  0.3686  0.2855  0.2855  0.2887  0.4559
  0.4023  0.4023  0.3316  0.3941  0.3790

  free energy =  -0.143944059233E+04  energy without entropy=  -0.143938526974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1198(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0826
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3306: real time    2.3310
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3925: real time    2.4386

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4407164E-04  (-0.5963074E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.5658162 magnetization 

  free energy =  -0.143944063641E+04  energy without entropy=  -0.143938533387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.73747-17048.36815-17150.98273  -144.52463  -487.32717  -137.99539
  Hartree  2482.95344  2614.05512  2613.12077  -110.93753  -394.01653  -136.30571
  E(xc)   -3990.34462 -3987.93741 -3989.06041     1.68895     1.38280    -1.34260
  Local    2522.81122  2126.09770  2229.14184   256.14993   881.42659   282.84757
  n-local -2657.94961 -2657.94961 -2657.94961     0.00000     0.00000     0.00000
  augment  1411.54801  1411.54801  1411.54801     0.00000     0.00000     0.00000
  Kinetic 10486.49818 10486.86385 10481.68390    -4.36903    -9.09000    -5.40774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.85232   -31.32196   -38.12971    -1.99230    -7.62431     1.79614
  in kB     -23.33692   -22.24981   -27.08575    -1.41525    -5.41599     1.27590
  external pressure =      -24.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.52 kB
  Total+kin.    -6.549       0.822     -10.839      -4.155      -5.338       1.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.44063641 eV

  energy  without entropy=    -1439.38533387  energy(sigma->0) =    -1439.42220223
 
 d Force = 0.1114189E+00[-0.234E-01, 0.246E+00]  d Energy = 0.1112415E+00 0.177E-03
 d Force =-0.9365028E+00[-0.290E+01, 0.103E+01]  d Ewald  =-0.9365690E+00 0.661E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.440636  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.041949 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5441: real time    0.6387
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4628.11       4582.41

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5801: real time   15.9526


--------------------------------------- Iteration   1199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0814
    SETDIJ:  cpu time    0.0242: real time    0.0246
     EDDAV:  cpu time    3.7560: real time    3.7563
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8847: real time    3.9281

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7445417E-01  (-0.9118209E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5672985 magnetization 

  free energy =  -0.143951504651E+04  energy without entropy=  -0.143946137050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6108: real time    3.6112
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7497: real time    3.7756

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1152805E-01  (-0.1213480E-01)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5636272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.0810  2.0331  2.0331  1.4016  1.4016  1.4520  1.2887  1.2887  1.1893  0.8587
  0.8587  0.8584  0.8584  0.7775  0.7775  0.5449  0.5449  0.6873  0.6873  0.2124
  0.5032  0.5032  0.5400  0.4567  0.4567  0.3786  0.3786  0.2990  0.2990  0.2865
  0.3754  0.3754  0.4574  0.3394  0.4097  0.4097  0.3808

  free energy =  -0.143952657456E+04  energy without entropy=  -0.143947322071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0667
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4381: real time    3.4385
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5691: real time    3.6008

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5021626E-03  (-0.5884617E-03)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5633597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.0772  1.9922  1.9922  1.4046  1.4046  1.4523  1.3417  1.3417  1.1835  0.9061
  0.9061  0.7925  0.7925  0.8312  0.8312  0.6483  0.6483  0.6551  0.6551  0.4829
  0.4829  0.2030  0.4449  0.4449  0.2914  0.2914  0.4012  0.4012  0.4754  0.4585
  0.4585  0.2983  0.3775  0.3775  0.3461  0.3461  0.3880  0.3722

  free energy =  -0.143952707672E+04  energy without entropy=  -0.143947359810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1199(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0838
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.3921: real time    2.3924
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4528: real time    2.5043

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4730945E-04  (-0.5932109E-04)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5633597 magnetization 

  free energy =  -0.143952712403E+04  energy without entropy=  -0.143947368233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.09570-17042.00000-17150.74030  -149.90544  -485.39160  -156.25386
  Hartree  2481.08571  2617.64980  2613.01885  -113.74333  -394.06865  -150.02891
  E(xc)   -3990.22931 -3987.82140 -3988.93070     1.73355     1.22030    -1.50664
  Local    2529.70820  2115.94329  2228.81699   263.68169   880.62108   314.81369
  n-local -2657.88426 -2657.88426 -2657.88426     0.00000     0.00000     0.00000
  augment  1411.60377  1411.60377  1411.60377     0.00000     0.00000     0.00000
  Kinetic 10485.60994 10486.80769 10481.43320    -3.61685    -9.97743    -5.32827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.83313   -31.33258   -38.31391    -1.85037    -7.59630     1.69601
  in kB     -24.03364   -22.25736   -27.21660    -1.31443    -5.39609     1.20478
  external pressure =      -24.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.81 kB
  Total+kin.    -7.154       0.712     -10.977      -3.945      -5.526       1.615


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.52712403 eV

  energy  without entropy=    -1439.47368233  energy(sigma->0) =    -1439.50931013
 
 d Force = 0.8672096E-01[-0.484E-01, 0.222E+00]  d Energy = 0.8648763E-01 0.233E-03
 d Force =-0.1252047E+01[-0.322E+01, 0.719E+00]  d Ewald  =-0.1252060E+01 0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.527124  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.128437 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.6462
    FEWALD:  cpu time    0.0079: real time    0.0082

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4626.42       4581.00

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6540: real time   16.0179


--------------------------------------- Iteration   1200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0703
    SETDIJ:  cpu time    0.0252: real time    0.0260
     EDDAV:  cpu time    3.7842: real time    3.7845
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9137: real time    3.9465

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4818854E-01  (-0.9846349E-02)
 number of electron     895.9999714 magnetization 
 augmentation part      199.5641726 magnetization 

  free energy =  -0.143957526527E+04  energy without entropy=  -0.143952172001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0736
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.5839: real time    3.5842
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7136: real time    3.7520

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1198523E-01  (-0.1259496E-01)
 number of electron     895.9999714 magnetization 
 augmentation part      199.5595458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  1.9510  1.8874  1.8874  1.4477  1.4477  1.3490  1.3490  1.1900  1.0328  1.0328
  0.8646  0.8646  0.8009  0.8009  0.5825  0.5825  0.6363  0.6363  0.2525  0.2525
  0.5693  0.4413  0.4413  0.2389  0.4486  0.4486  0.4028  0.4028  0.4664  0.3011
  0.3514  0.3514  0.3521  0.4062  0.4062

  free energy =  -0.143958725050E+04  energy without entropy=  -0.143953390500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0717
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3989: real time    3.3992
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5292: real time    3.5653

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5155187E-03  (-0.6313138E-03)
 number of electron     895.9999714 magnetization 
 augmentation part      199.5615601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  1.9528  1.8926  1.8926  1.4126  1.4126  1.3533  1.3533  1.1852  1.0883  1.0883
  0.9049  0.9049  0.7848  0.7848  0.6498  0.6498  0.5674  0.5674  0.2435  0.2435
  0.5652  0.4529  0.4529  0.2358  0.4704  0.4704  0.4281  0.4281  0.3923  0.3923
  0.3017  0.4067  0.4067  0.3553  0.3737  0.3737

  free energy =  -0.143958776601E+04  energy without entropy=  -0.143953433523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1200(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0727
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4134: real time    2.4137
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4868: real time    2.5139

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5584175E-04  (-0.6805118E-04)
 number of electron     895.9999714 magnetization 
 augmentation part      199.5615601 magnetization 

  free energy =  -0.143958782186E+04  energy without entropy=  -0.143953443657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5545: real time    0.5547
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.20285-17036.81913-17150.23782  -154.99585  -483.76942  -175.45308
  Hartree  2479.49146  2621.01763  2612.96447  -116.48832  -393.98238  -164.10975
  E(xc)   -3990.13656 -3987.71127 -3988.83682     1.78234     1.07246    -1.66439
  Local    2535.16282  2107.25699  2228.16431   270.92230   879.80429   348.00183
  n-local -2658.00391 -2658.00391 -2658.00391     0.00000     0.00000     0.00000
  augment  1411.62139  1411.62139  1411.62139     0.00000     0.00000     0.00000
  Kinetic 10484.79117 10486.85288 10481.48623    -2.90026   -10.83198    -5.29056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.90796   -31.41690   -38.47361    -1.67980    -7.70704     1.48405
  in kB     -24.79716   -22.31725   -27.33004    -1.19326    -5.47476     1.05421
  external pressure =      -24.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.12 kB
  Total+kin.    -7.816       0.503     -11.061      -3.683      -5.794       1.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.58782186 eV

  energy  without entropy=    -1439.53443657  energy(sigma->0) =    -1439.57002676
 
 d Force = 0.6102465E-01[-0.744E-01, 0.196E+00]  d Energy = 0.6069782E-01 0.327E-03
 d Force =-0.1576200E+01[-0.355E+01, 0.397E+00]  d Ewald  =-0.1576164E+01-0.365E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1283


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.587822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.189134 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5370: real time    0.6148
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4625.72       4577.06

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5991: real time   15.9228


--------------------------------------- Iteration   1201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0825
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7668: real time    3.7671
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8959: real time    3.9389

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2075959E-01  (-0.1059860E-01)
 number of electron     895.9999710 magnetization 
 augmentation part      199.5631215 magnetization 

  free energy =  -0.143960852560E+04  energy without entropy=  -0.143955270891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0716
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5962: real time    3.5966
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7270: real time    3.7642

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1292437E-01  (-0.1355099E-01)
 number of electron     895.9999710 magnetization 
 augmentation part      199.5586870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  1.9485  1.7620  1.7620  1.5610  1.5610  1.3658  1.3658  1.1290  1.1290  0.9964
  0.9964  1.0163  0.7755  0.7755  0.6507  0.6507  0.5669  0.5669  0.6193  0.6193
  0.6195  0.2708  0.2708  0.2146  0.4410  0.4410  0.4763  0.4763  0.3890  0.3890
  0.3662  0.3662  0.3121  0.3225  0.4544  0.4544  0.3614  0.4116

  free energy =  -0.143962144997E+04  energy without entropy=  -0.143956560205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0794
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4234: real time    3.4237
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5717: real time    3.5986

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5550983E-03  (-0.6904901E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.5606449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  1.9450  1.8673  1.7301  1.7301  1.3805  1.3805  1.3321  1.1417  1.1417  1.0489
  1.0489  1.0030  0.8064  0.8064  0.7045  0.7045  0.5532  0.5532  0.6444  0.6444
  0.6179  0.5200  0.5200  0.2775  0.2775  0.2112  0.2432  0.4295  0.4295  0.3954
  0.3954  0.4301  0.4301  0.3128  0.3228  0.3663  0.3663  0.3987  0.3987

  free energy =  -0.143962200507E+04  energy without entropy=  -0.143956636890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1201(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0766
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3570: real time    2.3573
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4301: real time    2.4618

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5178158E-04  (-0.7375935E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.5606449 magnetization 

  free energy =  -0.143962205685E+04  energy without entropy=  -0.143956630553E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0640: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.95524-17032.96647-17149.43294  -159.67077  -482.48357  -195.46169
  Hartree  2478.44161  2624.01268  2612.96159  -119.19273  -393.78747  -178.44352
  E(xc)   -3990.05683 -3987.59030 -3988.76838     1.83530     0.94247    -1.81257
  Local    2538.86524  2100.37602  2227.18711   277.77678   879.02072   382.18479
  n-local -2658.35151 -2658.35151 -2658.35151     0.00000     0.00000     0.00000
  augment  1411.64144  1411.64144  1411.64144     0.00000     0.00000     0.00000
  Kinetic 10484.10988 10487.00702 10481.90364    -2.25055   -11.65724    -5.33397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.93688   -31.50260   -38.49053    -1.50197    -7.96509     1.13304
  in kB     -25.52806   -22.37813   -27.34206    -1.06694    -5.65807     0.80486
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.40 kB
  Total+kin.    -8.434       0.245     -11.007      -3.386      -6.146       1.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.62205685 eV

  energy  without entropy=    -1439.56630553  energy(sigma->0) =    -1439.60347308
 
 d Force = 0.3464221E-01[-0.101E+00, 0.170E+00]  d Energy = 0.3423500E-01 0.407E-03
 d Force =-0.1904950E+01[-0.388E+01, 0.704E-01]  d Ewald  =-0.1904896E+01-0.544E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1388


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.622057  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.223369 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5479: real time    0.6712
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4623.05       4578.33

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5935: real time   15.9845


--------------------------------------- Iteration   1202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0858
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6829: real time    3.6833
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8598

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2103883E-02  (-0.6386424E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.5633533 magnetization 

  free energy =  -0.143961990119E+04  energy without entropy=  -0.143955963801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0858
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.6190: real time    3.6193
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7506: real time    3.8006

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9786628E-02  (-0.1041102E-01)
 number of electron     895.9999857 magnetization 
 augmentation part      199.5610594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7481
  2.0424  1.6633  1.6633  1.6109  1.6109  1.3322  1.3322  1.1131  1.1131  0.6441
  0.6441  0.8841  0.7941  0.7941  0.7020  0.7020  0.6105  0.6105  0.6492  0.2154
  0.2154  0.4986  0.4986  0.3864  0.3864  0.4336  0.4336  0.4766  0.3579  0.3579
  0.3120  0.3198  0.3653  0.3653  0.3968  0.3968

  free energy =  -0.143962968782E+04  energy without entropy=  -0.143956965288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0869
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4006: real time    3.4009
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5323: real time    3.5839

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4282113E-03  (-0.5291861E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.5615794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  2.0369  1.6770  1.6770  1.6230  1.6230  1.3300  1.3300  1.1792  1.1792  0.8926
  0.8926  0.6524  0.6524  0.7460  0.7460  0.7218  0.6556  0.6556  0.6086  0.5214
  0.5214  0.2158  0.2158  0.3466  0.3466  0.4386  0.4386  0.4615  0.4068  0.4068
  0.3110  0.3538  0.3538  0.3857  0.3857  0.3467  0.3658

  free energy =  -0.143963011603E+04  energy without entropy=  -0.143957032139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1202(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0987
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2483: real time    2.2487
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3126: real time    2.3749

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3664015E-04  (-0.5342026E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.5615794 magnetization 

  free energy =  -0.143963015267E+04  energy without entropy=  -0.143957035552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5623: real time    0.5658
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.26844-17030.55872-17148.29641  -163.80367  -481.54099  -216.13332
  Hartree  2477.92865  2627.10334  2613.19616  -121.66844  -393.32862  -193.21632
  E(xc)   -3989.99304 -3987.46152 -3988.73076     1.88924     0.83117    -1.95211
  Local    2540.85599  2095.04592  2225.78568   283.93736   878.10877   417.44642
  n-local -2658.89081 -2658.89081 -2658.89081     0.00000     0.00000     0.00000
  augment  1411.65829  1411.65829  1411.65829     0.00000     0.00000     0.00000
  Kinetic 10483.54546 10487.16530 10482.62675    -1.68008   -12.44668    -5.48180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.79538   -31.56967   -38.28259    -1.32559    -8.37634     0.66288
  in kB     -26.13790   -22.42578   -27.19435    -0.94165    -5.95020     0.47088
  external pressure =      -25.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.57 kB
  Total+kin.    -8.921      -0.045     -10.759      -3.061      -6.586       0.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.63015267 eV

  energy  without entropy=    -1439.57035552  energy(sigma->0) =    -1439.61022028
 
 d Force = 0.8351995E-02[-0.127E+00, 0.144E+00]  d Energy = 0.8095815E-02 0.256E-03
 d Force =-0.2231241E+01[-0.421E+01,-0.254E+00]  d Ewald  =-0.2231157E+01-0.843E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1500


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.630153  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.231465 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5295: real time    0.6891
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4627.12       4579.73

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3743: real time   15.8986


--------------------------------------- Iteration   1203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0957
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7247: real time    3.7250
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    3.9119

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2772836E-01  (-0.5908775E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      199.5670242 magnetization 

  free energy =  -0.143960238767E+04  energy without entropy=  -0.143953771500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0764
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6509: real time    3.6512
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7820: real time    3.8236

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9632532E-02  (-0.1025964E-01)
 number of electron     896.0000088 magnetization 
 augmentation part      199.5631031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  2.0269  1.7297  1.7297  1.5939  1.5939  1.3513  1.3513  1.2199  1.2199  0.9750
  0.9750  0.6690  0.6690  0.8329  0.6962  0.6962  0.6917  0.6917  0.6633  0.5682
  0.5682  0.2103  0.2103  0.4884  0.4884  0.3457  0.3457  0.4328  0.4328  0.4491
  0.4491  0.3644  0.3644  0.3396  0.3429  0.3429  0.3962  0.3962  0.3822

  free energy =  -0.143961202020E+04  energy without entropy=  -0.143954751491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0783
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3356: real time    3.3359
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.4661: real time    3.5117

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4121206E-03  (-0.4894471E-03)
 number of electron     896.0000088 magnetization 
 augmentation part      199.5640929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7381
  1.9916  1.6171  1.6171  1.5060  1.5060  1.2475  1.2475  1.0251  1.0251  1.0352
  0.6943  0.6943  0.7490  0.7490  0.7088  0.5989  0.5989  0.6126  0.6126  0.2497
  0.2497  0.3863  0.3863  0.4797  0.4797  0.4075  0.4075  0.2997  0.3373  0.3373
  0.3779  0.3779  0.4176  0.4176  0.3847

  free energy =  -0.143961243232E+04  energy without entropy=  -0.143954783162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1203(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0847
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2723: real time    2.2725
       DOS:  cpu time    0.0018: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3505: real time    2.3860

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4141172E-04  (-0.5168713E-04)
 number of electron     896.0000088 magnetization 
 augmentation part      199.5640929 magnetization 

  free energy =  -0.143961247373E+04  energy without entropy=  -0.143954787297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0597
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5550: real time    0.5555
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.07755-17029.68267-17146.81291  -167.26894  -480.93333  -237.31157
  Hartree  2478.21638  2629.86217  2613.09472  -124.01740  -392.83412  -208.06965
  E(xc)   -3989.94450 -3987.32355 -3988.71899     1.94105     0.73845    -2.08276
  Local    2540.68257  2091.66460  2224.40363   289.38118   877.30425   453.27070
  n-local -2659.62713 -2659.62713 -2659.62713     0.00000     0.00000     0.00000
  augment  1411.66576  1411.66576  1411.66576     0.00000     0.00000     0.00000
  Kinetic 10483.15572 10487.37897 10483.66539    -1.20563   -13.19462    -5.73612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.56023   -31.69332   -37.96100    -1.16974    -8.91937     0.07059
  in kB     -26.68122   -22.51361   -26.96591    -0.83094    -6.33595     0.05015
  external pressure =      -25.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.72 kB
  Total+kin.    -9.331      -0.418     -10.398      -2.725      -7.097       0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.61247373 eV

  energy  without entropy=    -1439.54787297  energy(sigma->0) =    -1439.59094014
 
 d Force =-0.1756349E-01[-0.153E+00, 0.118E+00]  d Energy =-0.1767894E-01 0.115E-03
 d Force =-0.2550853E+01[-0.453E+01,-0.573E+00]  d Ewald  =-0.2550744E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.612474  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.213786 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.6253
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4626.42       4582.41

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4054: real time   15.7956


--------------------------------------- Iteration   1204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1110
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7289: real time    3.7292
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8557: real time    3.9303

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5289731E-01  (-0.6623234E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5703817 magnetization 

  free energy =  -0.143955953501E+04  energy without entropy=  -0.143949059095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0736
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6676: real time    3.6679
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8364

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9413990E-02  (-0.1010136E-01)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5669835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7489
  1.9856  1.7118  1.7118  1.5287  1.5287  1.3009  1.1044  1.1044  1.1364  1.0844
  1.0844  0.7047  0.7047  0.7380  0.7380  0.6231  0.6231  0.6526  0.6344  0.4854
  0.4854  0.5242  0.4529  0.4529  0.2762  0.2762  0.2852  0.3769  0.3769  0.3107
  0.3835  0.3835  0.3891  0.3891  0.4037  0.3781  0.3781

  free energy =  -0.143956894900E+04  energy without entropy=  -0.143950001219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0707
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4029: real time    3.4033
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5406: real time    3.5673

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4340973E-03  (-0.5095700E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5667900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  1.9741  1.7300  1.6488  1.5133  1.5133  1.4488  1.3071  1.0947  1.0947  1.0121
  1.0121  0.6776  0.6776  0.7904  0.7904  0.7250  0.7250  0.5785  0.5785  0.5782
  0.5782  0.2477  0.2477  0.3848  0.3848  0.4510  0.4510  0.4757  0.4757  0.4854
  0.3660  0.3660  0.3115  0.3115  0.3800  0.3800  0.3621  0.4087

  free energy =  -0.143956938310E+04  energy without entropy=  -0.143950062621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1204(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0912
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.2178: real time    2.2181
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2942: real time    2.3386

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3170694E-04  (-0.5505603E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5667900 magnetization 

  free energy =  -0.143956941480E+04  energy without entropy=  -0.143950047636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.34516-17030.38829-17144.98355  -169.94858  -480.63701  -258.83221
  Hartree  2478.99799  2632.01318  2613.20893  -126.06942  -391.88884  -223.04720
  E(xc)   -3989.92509 -3987.18043 -3988.73544     1.99376     0.66219    -2.20676
  Local    2538.53625  2090.51963  2222.44959   293.83907   876.13561   489.58790
  n-local -2660.53076 -2660.53076 -2660.53076     0.00000     0.00000     0.00000
  augment  1411.64427  1411.64427  1411.64427     0.00000     0.00000     0.00000
  Kinetic 10482.95084 10487.57491 10484.94313    -0.83865   -13.88387    -6.08110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.30313   -31.97897   -37.63531    -1.02382    -9.61191    -0.57937
  in kB     -27.20894   -22.71652   -26.73455    -0.72728    -6.82790    -0.41156
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.89 kB
  Total+kin.    -9.714      -0.946     -10.003      -2.373      -7.692      -0.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.56941480 eV

  energy  without entropy=    -1439.50047636  energy(sigma->0) =    -1439.54643532
 
 d Force =-0.4284049E-01[-0.178E+00, 0.927E-01]  d Energy =-0.4305893E-01 0.218E-03
 d Force =-0.2856221E+01[-0.484E+01,-0.877E+00]  d Ewald  =-0.2856100E+01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.569415  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.170727 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5451: real time    0.6599
    FEWALD:  cpu time    0.0090: real time    0.0093

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4623.61       4582.27

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4596: real time   15.9000


--------------------------------------- Iteration   1205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1108
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7926: real time    3.7930
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9222: real time    3.9945

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7831121E-01  (-0.7835104E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5727600 magnetization 

  free energy =  -0.143949107189E+04  energy without entropy=  -0.143941900509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0733
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6354: real time    3.6359
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    3.8048

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1075471E-01  (-0.1142275E-01)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5692339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.2128  2.0118  1.5780  1.5780  1.3408  1.3408  1.1582  1.1582  1.0565  1.0565
  0.7251  0.7251  0.7610  0.7610  0.7487  0.6314  0.6314  0.5701  0.5701  0.4797
  0.4797  0.5360  0.2630  0.2630  0.4259  0.4259  0.2847  0.3762  0.3762  0.3127
  0.3759  0.3759  0.4188  0.3876  0.3421

  free energy =  -0.143950182659E+04  energy without entropy=  -0.143943015125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0942
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3775: real time    3.3779
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5051: real time    3.5663

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4709114E-03  (-0.5912890E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5691646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.2105  2.0137  1.6818  1.6818  1.3374  1.3374  1.1209  1.1209  1.0670  1.0670
  0.7430  0.7430  0.7987  0.7987  0.7453  0.6199  0.6199  0.5969  0.5969  0.4627
  0.4627  0.4854  0.4854  0.4200  0.4200  0.2633  0.2633  0.3710  0.3710  0.4139
  0.4139  0.2892  0.3926  0.3300  0.3300  0.3467

  free energy =  -0.143950229751E+04  energy without entropy=  -0.143943042254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1205(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0860
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3378: real time    2.3381
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4177: real time    2.4531

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3683070E-04  (-0.6768074E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5691646 magnetization 

  free energy =  -0.143950233434E+04  energy without entropy=  -0.143943063832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.06537-17032.68812-17142.82497  -171.73644  -480.61537  -280.52222
  Hartree  2480.62820  2633.36019  2613.80571  -127.76159  -390.83579  -238.00035
  E(xc)   -3989.94148 -3987.04191 -3988.78469     2.04005     0.59860    -2.32564
  Local    2534.05189  2091.83001  2219.69608   297.11688   874.93900   526.09085
  n-local -2661.57922 -2661.57922 -2661.57922     0.00000     0.00000     0.00000
  augment  1411.56849  1411.56849  1411.56849     0.00000     0.00000     0.00000
  Kinetic 10482.92063 10487.74146 10486.36735    -0.54027   -14.48626    -6.49195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.04833   -32.44058   -37.38273    -0.88136   -10.39982    -1.24931
  in kB     -27.73830   -23.04443   -26.55513    -0.62608    -7.38760    -0.88746
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.12 kB
  Total+kin.   -10.091      -1.634      -9.634      -2.005      -8.335      -0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.50233434 eV

  energy  without entropy=    -1439.43063832  energy(sigma->0) =    -1439.47843566
 
 d Force =-0.6677759E-01[-0.202E+00, 0.685E-01]  d Energy =-0.6708047E-01 0.303E-03
 d Force =-0.3138723E+01[-0.512E+01,-0.116E+01]  d Ewald  =-0.3138569E+01-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.502334  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.103647 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5407: real time    0.6715
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4626.84       4584.66

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5856: real time   16.0078


--------------------------------------- Iteration   1206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7876: real time    3.7885
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9157: real time    3.9486

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1005727E+00  (-0.7609748E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.5730339 magnetization 

  free energy =  -0.143940172484E+04  energy without entropy=  -0.143932889116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0705
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6460: real time    3.6466
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7823: real time    3.8111

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1088418E-01  (-0.1159612E-01)
 number of electron     895.9999912 magnetization 
 augmentation part      199.5732551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.2417  1.9465  1.7886  1.7886  1.3205  1.3205  1.1325  1.1325  1.1211  1.1211
  0.8482  0.8482  0.8197  0.8197  0.7726  0.6632  0.6632  0.6073  0.6073  0.4600
  0.4600  0.5269  0.5269  0.4660  0.4660  0.2586  0.2586  0.2532  0.2910  0.4581
  0.3793  0.3793  0.4161  0.4161  0.4021  0.3320  0.3492  0.3492

  free energy =  -0.143941260902E+04  energy without entropy=  -0.143933982995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0689
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4025: real time    3.4028
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5443: real time    3.5673

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4332694E-03  (-0.5947388E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.5736727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.2417  1.9058  1.8178  1.8178  1.2931  1.2931  1.1564  1.1564  1.0976  1.0976
  0.9440  0.9440  1.0134  0.7533  0.7533  0.6867  0.6867  0.6357  0.6357  0.1857
  0.4511  0.4511  0.5594  0.5594  0.4732  0.4732  0.2868  0.2868  0.4217  0.4217
  0.2945  0.3901  0.3901  0.4228  0.4228  0.3234  0.3332  0.3811  0.3811

  free energy =  -0.143941304229E+04  energy without entropy=  -0.143934007207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1206(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0768
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3378: real time    2.3380
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4029: real time    2.4423

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4130973E-04  (-0.6429370E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.5736727 magnetization 

  free energy =  -0.143941308360E+04  energy without entropy=  -0.143934005020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0645: real time    0.0667
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.26420-17036.55242-17140.36866  -172.54426  -480.81667  -302.20606
  Hartree  2482.60945  2634.62065  2614.11569  -129.27000  -389.53397  -252.86156
  E(xc)   -3989.97616 -3986.89376 -3988.84876     2.07657     0.54391    -2.44222
  Local    2527.80955  2094.81782  2216.97952   299.33086   873.52245   562.50830
  n-local -2662.74367 -2662.74367 -2662.74367     0.00000     0.00000     0.00000
  augment  1411.48645  1411.48645  1411.48645     0.00000     0.00000     0.00000
  Kinetic 10483.10041 10487.89598 10487.97705    -0.28312   -14.97992    -6.91476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.60964   -33.00043   -37.03385    -0.68995   -11.26420    -1.91631
  in kB     -28.13703   -23.44212   -26.30730    -0.49011    -8.00161    -1.36126
  external pressure =      -25.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.31 kB
  Total+kin.   -10.329      -2.421      -9.173      -1.588      -9.015      -0.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.41308360 eV

  energy  without entropy=    -1439.34005020  energy(sigma->0) =    -1439.38873913
 
 d Force =-0.8898613E-01[-0.224E+00, 0.460E-01]  d Energy =-0.8925074E-01 0.265E-03
 d Force =-0.3393441E+01[-0.537E+01,-0.141E+01]  d Ewald  =-0.3393233E+01-0.209E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.413084  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.014396 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5366: real time    0.6501
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4622.20       4587.33

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6098: real time   15.9433


--------------------------------------- Iteration   1207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0795
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7879: real time    3.7883
       DOS:  cpu time    0.0022: real time    1.0422
    CHARGE:  cpu time    0.0589: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9145: real time    4.9980

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1207232E+00  (-0.6811184E-02)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5801735 magnetization 

  free energy =  -0.143929231909E+04  energy without entropy=  -0.143921960688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.4935
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6357: real time    3.6360
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7614: real time    4.2238

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1076888E-01  (-0.1145369E-01)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5784344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.2692  1.8753  1.8753  1.8224  1.4319  1.3036  1.3036  1.1739  1.1739  1.0926
  0.8517  0.8517  0.7208  0.7208  0.6760  0.6760  0.5075  0.5075  0.1565  0.5902
  0.5902  0.4135  0.4135  0.5005  0.5005  0.2620  0.2620  0.4128  0.4128  0.3999
  0.3869  0.3638  0.3254  0.3254  0.3137  0.3137

  free energy =  -0.143930308797E+04  energy without entropy=  -0.143923028687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0883
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.4683: real time    3.4686
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6148: real time    3.6517

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4822388E-03  (-0.6053810E-03)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5779700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.2781  1.8773  1.8773  1.8390  1.4246  1.3104  1.3104  1.1943  1.1943  0.9945
  0.9945  0.8084  0.7443  0.7443  0.7294  0.7294  0.6080  0.6080  0.1726  0.4840
  0.4840  0.5423  0.5423  0.2544  0.2544  0.4035  0.4035  0.3970  0.3970  0.4251
  0.3210  0.3210  0.3119  0.4015  0.3336  0.3629  0.3629

  free energy =  -0.143930357021E+04  energy without entropy=  -0.143923116936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1207(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3611: real time    2.3614
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.4240: real time    2.4592

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3195343E-04  (-0.6680305E-04)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5779700 magnetization 

  free energy =  -0.143930360216E+04  energy without entropy=  -0.143923091678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.00167-17041.91119-17137.65990  -172.30697  -481.17784  -323.70513
  Hartree  2484.99044  2635.65499  2614.42741  -130.25729  -388.05312  -267.63389
  E(xc)   -3990.03357 -3986.73842 -3988.92160     2.09953     0.49625    -2.56399
  Local    2519.82110  2099.55751  2214.07891   300.03304   871.92345   598.64711
  n-local -2664.03869 -2664.03869 -2664.03869     0.00000     0.00000     0.00000
  augment  1411.39661  1411.39661  1411.39661     0.00000     0.00000     0.00000
  Kinetic 10483.44874 10488.01419 10489.67508    -0.03948   -15.35223    -7.30374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.04851   -33.69649   -36.67366    -0.47117   -12.16349    -2.55965
  in kB     -28.44879   -23.93658   -26.05143    -0.33470    -8.64044    -1.81827
  external pressure =      -26.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.50 kB
  Total+kin.   -10.475      -3.329      -8.685      -1.142      -9.702      -1.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.30360216 eV

  energy  without entropy=    -1439.23091678  energy(sigma->0) =    -1439.27937370
 
 d Force =-0.1090699E+00[-0.244E+00, 0.256E-01]  d Energy =-0.1094814E+00 0.412E-03
 d Force =-0.3612583E+01[-0.559E+01,-0.163E+01]  d Ewald  =-0.3612311E+01-0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.303602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.904915 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5256: real time    0.6161
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4625.58       4585.78

    ORTHCH:  cpu time    0.2636: real time    0.2637
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6739: real time   17.4827


--------------------------------------- Iteration   1208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1043
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7793: real time    3.7799
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    3.9740

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1372107E+00  (-0.5202286E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.5840255 magnetization 

  free energy =  -0.143916635950E+04  energy without entropy=  -0.143909595355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6505: real time    3.6508
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8234

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9119716E-02  (-0.9795436E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.5848315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.2831  1.8491  1.8491  1.8490  1.4836  1.4836  1.3347  1.3347  1.1189  1.0428
  1.0428  0.8535  0.8185  0.8185  0.7213  0.7213  0.6483  0.6483  0.4808  0.4808
  0.5610  0.5610  0.1899  0.2284  0.2605  0.2605  0.4088  0.4088  0.4764  0.2960
  0.3982  0.3982  0.3305  0.3305  0.4425  0.4016  0.4016  0.3646  0.3774

  free energy =  -0.143917547921E+04  energy without entropy=  -0.143910497366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0722
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.2857: real time    3.2868
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4245: real time    3.4541

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3592818E-03  (-0.4910869E-03)
 number of electron     895.9999504 magnetization 
 augmentation part      199.5832765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.2834  1.9759  1.9759  1.6223  1.6223  1.2692  1.2692  1.0527  1.0527  0.8543
  0.8388  0.8388  0.6885  0.6885  0.6008  0.6008  0.5973  0.5973  0.1816  0.5047
  0.5047  0.2218  0.4022  0.4022  0.3440  0.3440  0.4687  0.3387  0.3387  0.4209
  0.3745  0.3745  0.3239  0.3575  0.3465

  free energy =  -0.143917583849E+04  energy without entropy=  -0.143910533812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1208(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0815
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2993: real time    2.2995
       DOS:  cpu time    0.0021: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    2.3857: real time    2.4166

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3262526E-04  (-0.5928119E-04)
 number of electron     895.9999504 magnetization 
 augmentation part      199.5832765 magnetization 

  free energy =  -0.143917587112E+04  energy without entropy=  -0.143910547447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0377: real time    0.0378
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0435: real time    0.0436
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.36991-17048.65623-17134.75564  -170.98552  -481.62845  -344.83785
  Hartree  2488.69447  2636.17294  2614.59690  -130.87146  -386.29965  -282.11316
  E(xc)   -3990.11122 -3986.57811 -3988.99919     2.10561     0.45341    -2.69581
  Local    2509.22222  2106.28097  2211.21672   299.31762   869.99765   634.09215
  n-local -2665.35901 -2665.35901 -2665.35901     0.00000     0.00000     0.00000
  augment  1411.30578  1411.30578  1411.30578     0.00000     0.00000     0.00000
  Kinetic 10483.92659 10488.08856 10491.38495     0.22899   -15.59257    -7.60869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.32257   -34.37658   -36.24097    -0.20475   -13.06961    -3.16336
  in kB     -28.64347   -24.41968   -25.74407    -0.14545    -9.28410    -2.24712
  external pressure =      -26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.62 kB
  Total+kin.   -10.501      -4.241      -8.130      -0.658     -10.379      -1.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.17587112 eV

  energy  without entropy=    -1439.10547447  energy(sigma->0) =    -1439.15240557
 
 d Force =-0.1274579E+00[-0.262E+00, 0.758E-02]  d Energy =-0.1277310E+00 0.273E-03
 d Force =-0.3791494E+01[-0.577E+01,-0.181E+01]  d Ewald  =-0.3791120E+01-0.374E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.175871  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.777184 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5357: real time    0.6715
    FEWALD:  cpu time    0.0088: real time    0.0098

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4623.33       4585.78

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4644: real time   15.8927


--------------------------------------- Iteration   1209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0647
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    3.7517: real time    3.7521
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8788: real time    3.9084

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1529543E+00  (-0.4912242E-02)
 number of electron     895.9999447 magnetization 
 augmentation part      199.5896054 magnetization 

  free energy =  -0.143902288423E+04  energy without entropy=  -0.143895634805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0751
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6432: real time    3.6436
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7756: real time    3.8130

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8554070E-02  (-0.9224871E-02)
 number of electron     895.9999446 magnetization 
 augmentation part      199.5881630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  2.2767  1.9896  1.8908  1.8908  1.4518  1.3322  1.3322  1.0696  1.0696  0.8779
  0.8779  0.0979  0.7908  0.6583  0.6583  0.7159  0.7159  0.6125  0.6125  0.5343
  0.5343  0.4155  0.4155  0.2556  0.3714  0.3714  0.5021  0.2941  0.3834  0.3834
  0.3537  0.3537  0.3283  0.3537  0.3584  0.4208  0.4503

  free energy =  -0.143903143830E+04  energy without entropy=  -0.143896533150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0637
    SETDIJ:  cpu time    0.0241: real time    0.0247
     EDDAV:  cpu time    3.3848: real time    3.3863
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5215: real time    3.5439

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3559843E-03  (-0.4852598E-03)
 number of electron     895.9999446 magnetization 
 augmentation part      199.5892352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7542
  2.2989  2.0426  1.8780  1.8780  1.4552  1.3331  1.3331  1.0955  1.0955  0.9114
  0.9114  0.7827  0.7078  0.7078  0.6907  0.6907  0.5258  0.5258  0.1222  0.5980
  0.5980  0.5100  0.5100  0.4229  0.4229  0.3525  0.3525  0.2545  0.4553  0.4241
  0.3815  0.3815  0.2930  0.3234  0.3234  0.3295  0.3703  0.3703

  free energy =  -0.143903179428E+04  energy without entropy=  -0.143896529525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1209(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0775
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1980: real time    2.1982
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2779: real time    2.3030

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2433264E-04  (-0.4936233E-04)
 number of electron     895.9999446 magnetization 
 augmentation part      199.5892352 magnetization 

  free energy =  -0.143903181861E+04  energy without entropy=  -0.143896553319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.49095-17056.64695-17131.71913  -168.56988  -482.09116  -365.42059
  Hartree  2492.44820  2636.20075  2614.83608  -131.06927  -384.15757  -296.20523
  E(xc)   -3990.20084 -3986.41058 -3989.07833     2.09129     0.40996    -2.83621
  Local    2497.40415  2114.70271  2208.14380   297.14435   867.55225   668.55309
  n-local -2666.73334 -2666.73334 -2666.73334     0.00000     0.00000     0.00000
  augment  1411.21906  1411.21906  1411.21906     0.00000     0.00000     0.00000
  Kinetic 10484.56180 10488.15020 10493.14477     0.54834   -15.68534    -7.80198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.42340   -35.14963   -35.81856     0.14483   -13.97187    -3.71092
  in kB     -28.71509   -24.96883   -25.44401     0.10288    -9.92503    -2.63608
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.73 kB
  Total+kin.   -10.404      -5.229      -7.572      -0.115     -11.041      -1.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.03181861 eV

  energy  without entropy=    -1438.96553319  energy(sigma->0) =    -1439.00972347
 
 d Force =-0.1438775E+00[-0.279E+00,-0.913E-02]  d Energy =-0.1440525E+00 0.175E-03
 d Force =-0.3925235E+01[-0.591E+01,-0.194E+01]  d Ewald  =-0.3924752E+01-0.483E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1257


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.031819  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.633131 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5195: real time    0.6745
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4620.52       4587.47

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3876: real time   15.7785


--------------------------------------- Iteration   1210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0880
    SETDIJ:  cpu time    0.0247: real time    0.0252
     EDDAV:  cpu time    3.7572: real time    3.7582
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8858: real time    3.9384

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1681398E+00  (-0.5398129E-02)
 number of electron     895.9999498 magnetization 
 augmentation part      199.5963352 magnetization 

  free energy =  -0.143886365452E+04  energy without entropy=  -0.143880345294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5674: real time    3.5677
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7003: real time    3.7342

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9466258E-02  (-0.1017155E-01)
 number of electron     895.9999498 magnetization 
 augmentation part      199.5947500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  2.2301  1.8300  1.8300  1.5558  1.5558  1.0984  1.0984  1.0818  1.0818  0.9208
  0.6599  0.6599  0.7644  0.7644  0.7219  0.7219  0.5855  0.5855  0.5064  0.5064
  0.1932  0.1932  0.3754  0.3754  0.4448  0.4448  0.3018  0.3018  0.4674  0.3709
  0.3709  0.3907  0.3907  0.3634  0.3634

  free energy =  -0.143887312078E+04  energy without entropy=  -0.143881287183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4053: real time    3.4057
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5463: real time    3.5656

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4395305E-03  (-0.5181153E-03)
 number of electron     895.9999498 magnetization 
 augmentation part      199.5957297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7527
  2.2314  1.8292  1.8292  1.5718  1.5718  1.3175  1.2045  1.2045  0.9109  0.9109
  0.6604  0.6604  0.7688  0.7688  0.8033  0.8033  0.5433  0.5433  0.5844  0.5844
  0.1894  0.1894  0.4651  0.4651  0.3796  0.3796  0.3013  0.3013  0.4182  0.4182
  0.3745  0.3745  0.3858  0.3858  0.3651  0.4016

  free energy =  -0.143887356031E+04  energy without entropy=  -0.143881312503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1210(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0858
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2302: real time    2.2305
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3186: real time    2.3448

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2854882E-04  (-0.5739469E-04)
 number of electron     895.9999498 magnetization 
 augmentation part      199.5957297 magnetization 

  free energy =  -0.143887358886E+04  energy without entropy=  -0.143881333728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5568: real time    0.5569
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0643: real time    0.0648
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.51454-17065.71509-17128.61555  -165.08192  -482.48438  -385.26805
  Hartree  2497.06401  2635.79543  2615.01284  -130.93380  -381.98770  -309.63116
  E(xc)   -3990.29816 -3986.23843 -3989.15472     2.05258     0.36281    -2.98823
  Local    2483.74561  2124.66633  2205.16112   293.59212   864.91021   701.54261
  n-local -2668.07635 -2668.07635 -2668.07635     0.00000     0.00000     0.00000
  augment  1411.14830  1411.14830  1411.14830     0.00000     0.00000     0.00000
  Kinetic 10485.27775 10488.15705 10494.87098     0.95343   -15.62686    -7.85888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.28485   -35.89424   -35.28486     0.58242   -14.82592    -4.20371
  in kB     -28.61667   -25.49777   -25.06489     0.41373   -10.53171    -2.98614
  external pressure =      -26.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.76 kB
  Total+kin.   -10.141      -6.198      -6.928       0.487     -11.657      -1.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.87358886 eV

  energy  without entropy=    -1438.81333728  energy(sigma->0) =    -1438.85350500
 
 d Force =-0.1580695E+00[-0.293E+00,-0.231E-01]  d Energy =-0.1582298E+00 0.160E-03
 d Force =-0.4012352E+01[-0.600E+01,-0.203E+01]  d Ewald  =-0.4011747E+01-0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0766: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.873589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.474901 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5206: real time    0.6100
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4621.92       4590.70

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3783: real time   15.6893


--------------------------------------- Iteration   1211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0710
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.7519: real time    3.7522
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8828: real time    3.9168

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1820723E+00  (-0.6518561E-02)
 number of electron     895.9999650 magnetization 
 augmentation part      199.6016775 magnetization 

  free energy =  -0.143869148803E+04  energy without entropy=  -0.143863895543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0714
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5935: real time    3.5939
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7281: real time    3.7615

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1115790E-01  (-0.1187448E-01)
 number of electron     895.9999650 magnetization 
 augmentation part      199.6014288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.2214  1.8726  1.8726  1.7767  1.5567  1.5567  1.1312  1.1312  0.9555  0.9555
  0.6966  0.6966  0.9178  0.7905  0.7905  0.8254  0.5728  0.5728  0.6079  0.6079
  0.5739  0.4630  0.4630  0.1952  0.3851  0.3851  0.2425  0.2965  0.2965  0.3448
  0.3448  0.3194  0.3731  0.3731  0.3998  0.4088  0.4303  0.4236

  free energy =  -0.143870264593E+04  energy without entropy=  -0.143865026503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0823
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3788: real time    3.3794
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5216: real time    3.5586

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4741323E-03  (-0.6219611E-03)
 number of electron     895.9999650 magnetization 
 augmentation part      199.6023944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  2.1823  1.9534  1.7992  1.7992  1.5260  1.5260  1.1650  1.1650  0.9686  0.9686
  0.7091  0.7091  0.8761  0.8761  0.9288  0.8140  0.5830  0.5830  0.6176  0.6176
  0.4698  0.4698  0.5596  0.2183  0.2183  0.3736  0.3736  0.3403  0.3403  0.2923
  0.2923  0.3418  0.3418  0.4568  0.3720  0.4007  0.4007  0.4281  0.4107

  free energy =  -0.143870312006E+04  energy without entropy=  -0.143865069454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1211(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0802
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2922: real time    2.2924
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3767: real time    2.4001

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3799438E-04  (-0.6334285E-04)
 number of electron     895.9999650 magnetization 
 augmentation part      199.6023944 magnetization 

  free energy =  -0.143870315806E+04  energy without entropy=  -0.143865072563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5475: real time    0.5477
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.61240-17075.67099-17125.50920  -160.57610  -482.72532  -404.19174
  Hartree  2502.03575  2635.27879  2614.92890  -130.27381  -379.57319  -322.29849
  E(xc)   -3990.39204 -3986.05991 -3989.21764     1.99346     0.31371    -3.15370
  Local    2468.94018  2135.61663  2202.47408   288.53593   861.78131   732.77608
  n-local -2669.38065 -2669.38065 -2669.38065     0.00000     0.00000     0.00000
  augment  1411.11393  1411.11393  1411.11393     0.00000     0.00000     0.00000
  Kinetic 10486.08296 10488.20558 10496.55863     1.43918   -15.41752    -7.77011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.84375   -36.52810   -34.66344     1.11867   -15.62102    -4.63797
  in kB     -28.30333   -25.94804   -24.62346     0.79466   -11.09652    -3.29462
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.66 kB
  Total+kin.    -9.670      -7.083      -6.218       1.149     -12.221      -1.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.70315806 eV

  energy  without entropy=    -1438.65072563  energy(sigma->0) =    -1438.68568058
 
 d Force =-0.1702660E+00[-0.305E+00,-0.351E-01]  d Energy =-0.1704308E+00 0.165E-03
 d Force =-0.4053448E+01[-0.604E+01,-0.206E+01]  d Ewald  =-0.4052704E+01-0.744E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.703158  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.304471 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5337: real time    0.6371
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4626.28       4588.31

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4546: real time   15.7660


--------------------------------------- Iteration   1212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0997
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7772: real time    3.7797
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9044: real time    3.9691

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1895683E+00  (-0.4446279E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.6125629 magnetization 

  free energy =  -0.143851355176E+04  energy without entropy=  -0.143846983118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0690
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.6204: real time    3.6208
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7852

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8448118E-02  (-0.9231080E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.6116775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.2321  2.0308  2.0308  1.6671  1.6671  1.2387  1.1157  1.1157  1.0231  0.7459
  0.7459  0.8682  0.8682  0.6930  0.6930  0.6830  0.6830  0.1578  0.5433  0.5433
  0.4311  0.4311  0.4226  0.4226  0.2591  0.2644  0.3165  0.3165  0.4790  0.3000
  0.3808  0.3808  0.3706  0.3706  0.4416  0.4169

  free energy =  -0.143852199987E+04  energy without entropy=  -0.143847815659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0865
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3889: real time    3.3892
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5195: real time    3.5699

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3517376E-03  (-0.5197265E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.6103216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.1043  2.1043  2.0757  1.6656  1.6656  1.1358  1.1358  1.1446  1.1446  0.9287
  0.9287  0.7441  0.7441  0.8110  0.8110  0.6935  0.6935  0.1543  0.5482  0.5482
  0.4288  0.4288  0.2537  0.2537  0.4521  0.4521  0.4886  0.4257  0.4257  0.3582
  0.3582  0.2998  0.3381  0.3381  0.3934  0.3934  0.4346

  free energy =  -0.143852235161E+04  energy without entropy=  -0.143847858158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1212(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0712
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2394: real time    2.2396
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3027: real time    2.3384

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1812879E-04  (-0.6533696E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.6103216 magnetization 

  free energy =  -0.143852236974E+04  energy without entropy=  -0.143847850607E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5507: real time    0.5513
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0637: real time    0.0645
    FORHAR:  cpu time    0.0417: real time    0.0425
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.97214-17086.31087-17122.46037  -155.13774  -482.73114  -422.00052
  Hartree  2507.45203  2634.79439  2614.59471  -129.23245  -376.81940  -334.41909
  E(xc)   -3990.49811 -3985.89276 -3989.27889     1.91089     0.26800    -3.32724
  Local    2452.95642  2147.21687  2200.13537   282.17986   858.06165   762.31156
  n-local -2670.67450 -2670.67450 -2670.67450     0.00000     0.00000     0.00000
  augment  1411.06509  1411.06509  1411.06509     0.00000     0.00000     0.00000
  Kinetic 10486.92137 10488.27270 10498.14959     2.02187   -15.08544    -7.56172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.38131   -37.16057   -34.10048     1.74243   -16.30634    -4.99700
  in kB     -27.97483   -26.39731   -24.22356     1.23775   -11.58334    -3.54966
  external pressure =      -26.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.57 kB
  Total+kin.    -9.195      -7.953      -5.551       1.860     -12.699      -1.811


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.52236974 eV

  energy  without entropy=    -1438.47850607  energy(sigma->0) =    -1438.50774852
 
 d Force =-0.1805891E+00[-0.316E+00,-0.450E-01]  d Energy =-0.1807883E+00 0.199E-03
 d Force =-0.4050222E+01[-0.605E+01,-0.205E+01]  d Ewald  =-0.4049346E+01-0.875E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1566


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.522370  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.123682 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5231: real time    0.6615
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4625.02       4587.61

    ORTHCH:  cpu time    0.2638: real time    0.2639
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4263: real time   15.8837


--------------------------------------- Iteration   1213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1355
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7670: real time    3.7674
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0624
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8956: real time    3.9968

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1988986E+00  (-0.4891454E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6186344 magnetization 

  free energy =  -0.143832345306E+04  energy without entropy=  -0.143828758600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0798
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6320: real time    3.6323
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7739: real time    3.8087

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9222210E-02  (-0.1002377E-01)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6164869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.2284  2.1140  1.9569  1.6666  1.6666  1.6553  1.2531  1.0921  1.0921  1.0377
  1.0377  0.7592  0.7592  0.8428  0.8428  0.6993  0.6993  0.6306  0.6306  0.1607
  0.5543  0.5543  0.4058  0.4058  0.4720  0.4720  0.4257  0.4257  0.2737  0.2737
  0.2860  0.3328  0.3328  0.3291  0.4273  0.4273  0.3891  0.3891  0.3862

  free energy =  -0.143833267527E+04  energy without entropy=  -0.143829681472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0978
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4337: real time    3.4340
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5641: real time    3.6265

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3747530E-03  (-0.5770628E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6163152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2523  2.0251  2.0251  1.6011  1.6011  1.2418  1.2418  1.1390  1.1390  0.9997
  0.7505  0.7505  0.6858  0.6858  0.6942  0.6942  0.6681  0.6681  0.1681  0.4953
  0.4953  0.4033  0.4033  0.4468  0.4468  0.2617  0.3013  0.3013  0.4108  0.4108
  0.4172  0.3634  0.3634  0.3657  0.3588

  free energy =  -0.143833305002E+04  energy without entropy=  -0.143829714500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1213(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0909
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2312: real time    2.2328
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2950: real time    2.3509

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1528570E-04  (-0.6900585E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6163152 magnetization 

  free energy =  -0.143833306531E+04  energy without entropy=  -0.143829734161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.79279-17097.42341-17119.52268  -148.88066  -482.41890  -438.50481
  Hartree  2512.77928  2633.71719  2613.95795  -127.93853  -373.74519  -345.54298
  E(xc)   -3990.62860 -3985.76623 -3989.35028     1.79606     0.21729    -3.51092
  Local    2436.43581  2159.69196  2198.11957   274.70222   853.65992   789.58462
  n-local -2671.85779 -2671.85779 -2671.85779     0.00000     0.00000     0.00000
  augment  1410.94222  1410.94222  1410.94222     0.00000     0.00000     0.00000
  Kinetic 10487.71348 10488.37771 10499.58938     2.70983   -14.62996    -7.23113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.03987   -37.94983   -33.75311     2.38893   -16.91683    -5.20522
  in kB     -27.73229   -26.95797   -23.97680     1.69699   -12.01701    -3.69757
  external pressure =      -26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.59 kB
  Total+kin.    -8.821      -8.913      -5.042       2.570     -13.117      -1.747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.33306531 eV

  energy  without entropy=    -1438.29734161  energy(sigma->0) =    -1438.32115741
 
 d Force =-0.1891966E+00[-0.325E+00,-0.531E-01]  d Energy =-0.1893044E+00 0.108E-03
 d Force =-0.4005811E+01[-0.601E+01,-0.200E+01]  d Ewald  =-0.4004813E+01-0.998E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.333065  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.934378 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5438: real time    0.6566
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4623.75       4585.64

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4986: real time   15.9606


--------------------------------------- Iteration   1214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0788
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7448: real time    3.7451
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8769: real time    3.9145

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2044274E+00  (-0.3893206E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6191111 magnetization 

  free energy =  -0.143812862263E+04  energy without entropy=  -0.143809951906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0811
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6638: real time    3.6641
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8073: real time    3.8396

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7890114E-02  (-0.8704021E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6194605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.2883  2.0102  2.0102  1.8085  1.8085  1.2791  1.2791  1.1208  1.1208  0.9013
  0.9013  0.9453  0.7494  0.7494  0.6924  0.6924  0.6792  0.6207  0.6207  0.1707
  0.4255  0.4255  0.4579  0.4579  0.5281  0.4140  0.4140  0.2664  0.3097  0.3097
  0.4231  0.4231  0.3719  0.3719  0.3410  0.3410  0.3548

  free energy =  -0.143813651274E+04  energy without entropy=  -0.143810743248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0690
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.2938: real time    3.2941
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4246: real time    3.4577

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3074206E-03  (-0.4888718E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6205008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.2909  2.0142  2.0142  1.7887  1.7887  1.4446  1.1995  1.1095  1.1095  1.0291
  1.0291  0.9517  0.7684  0.7684  0.6640  0.6640  0.6888  0.6423  0.6423  0.1674
  0.4460  0.4460  0.4745  0.4745  0.3922  0.3922  0.4261  0.4261  0.2663  0.2724
  0.4480  0.3928  0.3928  0.4007  0.3152  0.3380  0.3380  0.3596

  free energy =  -0.143813682016E+04  energy without entropy=  -0.143810754214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1214(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0708
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2148: real time    2.2151
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2850: real time    2.3144

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2924010E-04  (-0.5433250E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6205008 magnetization 

  free energy =  -0.143813684940E+04  energy without entropy=  -0.143810762155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.28019-17108.79657-17116.74051  -141.94260  -481.70921  -453.51825
  Hartree  2518.66389  2632.39571  2613.43324  -126.35655  -370.40743  -356.11130
  E(xc)   -3990.75372 -3985.65776 -3989.41981     1.66360     0.17102    -3.70144
  Local    2419.08832  2172.71834  2196.24706   266.30232   848.64839   814.84008
  n-local -2672.98534 -2672.98534 -2672.98534     0.00000     0.00000     0.00000
  augment  1410.81623  1410.81623  1410.81623     0.00000     0.00000     0.00000
  Kinetic 10488.48607 10488.57687 10500.95288     3.45501   -14.09736    -6.79291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.59621   -38.56401   -33.32771     3.12178   -17.39460    -5.28381
  in kB     -27.41714   -27.39426   -23.67461     2.21759   -12.35639    -3.75340
  external pressure =      -26.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.53 kB
  Total+kin.    -8.392      -9.722      -4.487       3.322     -13.434      -1.600


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.13684940 eV

  energy  without entropy=    -1438.10762155  energy(sigma->0) =    -1438.12710678
 
 d Force =-0.1959080E+00[-0.332E+00,-0.595E-01]  d Energy =-0.1962159E+00 0.308E-03
 d Force =-0.3922849E+01[-0.594E+01,-0.190E+01]  d Ewald  =-0.3921754E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.136849  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.738162 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5389: real time    0.6223
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4622.77       4584.38

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3666: real time   15.6688


--------------------------------------- Iteration   1215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0730
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7637: real time    3.7647
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8938: real time    3.9274

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2090638E+00  (-0.3539695E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6252039 magnetization 

  free energy =  -0.143792775637E+04  energy without entropy=  -0.143790309294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0993
    SETDIJ:  cpu time    0.0253: real time    0.0263
     EDDAV:  cpu time    3.6668: real time    3.6670
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7989: real time    3.8628

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8051638E-02  (-0.8756555E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6233587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.2505  2.0350  2.0350  1.9277  1.6449  1.4125  1.2166  1.0382  1.0382  0.8834
  0.8834  0.9466  0.9466  0.5692  0.5692  0.6055  0.6055  0.6165  0.4061  0.4061
  0.4942  0.4942  0.2133  0.2375  0.4204  0.4204  0.4775  0.3112  0.3112  0.3229
  0.3561  0.3561  0.4196  0.4196  0.3879

  free energy =  -0.143793580801E+04  energy without entropy=  -0.143791110419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0757
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3986: real time    3.3989
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5353: real time    3.5704

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3061465E-03  (-0.5404191E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6243266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2472  2.0638  2.0638  1.9284  1.7259  1.4220  1.2093  1.0580  1.0580  0.9014
  0.9014  0.9287  0.9287  0.5599  0.5599  0.6093  0.6093  0.5939  0.5939  0.2117
  0.4040  0.4040  0.5004  0.5004  0.4394  0.4394  0.4845  0.3067  0.3067  0.2766
  0.3144  0.3538  0.3538  0.3955  0.3955  0.4050

  free energy =  -0.143793611416E+04  energy without entropy=  -0.143791146806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1215(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0757
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3004: real time    2.3007
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3794: real time    2.4045

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2316659E-04  (-0.6828670E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6243266 magnetization 

  free energy =  -0.143793613732E+04  energy without entropy=  -0.143791145036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0430
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.63974-17120.22310-17114.14779  -134.48345  -480.52605  -466.86245
  Hartree  2524.88978  2631.13980  2612.72493  -124.46169  -366.86198  -365.50333
  E(xc)   -3990.88337 -3985.58435 -3989.49294     1.51178     0.12642    -3.89993
  Local    2401.28527  2185.76681  2194.81537   257.06703   843.00826   837.27413
  n-local -2674.04290 -2674.04290 -2674.04290     0.00000     0.00000     0.00000
  augment  1410.66840  1410.66840  1410.66840     0.00000     0.00000     0.00000
  Kinetic 10489.16004 10488.82425 10502.19310     4.23279   -13.51088    -6.23597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.19400   -39.08257   -32.91332     3.86645   -17.76423    -5.22755
  in kB     -27.13142   -27.76262   -23.38024     2.74657   -12.61897    -3.71343
  external pressure =      -26.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.46 kB
  Total+kin.    -8.013     -10.428      -3.952       4.058     -13.670      -1.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.93613732 eV

  energy  without entropy=    -1437.91145036  energy(sigma->0) =    -1437.92790834
 
 d Force =-0.2002257E+00[-0.337E+00,-0.639E-01]  d Energy =-0.2007121E+00 0.486E-03
 d Force =-0.3808181E+01[-0.584E+01,-0.177E+01]  d Ewald  =-0.3807009E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.936137  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.537450 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5503: real time    0.6566
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4620.94       4586.77

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5818: real time   15.9598


--------------------------------------- Iteration   1216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.1019
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7639: real time    3.7643
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8952: real time    3.9563

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2118031E+00  (-0.4414834E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.6288721 magnetization 

  free energy =  -0.143772431107E+04  energy without entropy=  -0.143770214440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0758
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    3.6439: real time    3.6457
       DOS:  cpu time    0.0022: real time    0.0046
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7752: real time    3.8189

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8724653E-02  (-0.9560096E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.6299659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.2453  2.1088  2.1088  1.8836  1.8836  1.2516  1.2516  1.1264  1.1264  0.9920
  0.9920  0.9220  0.9220  0.7406  0.7406  0.5069  0.5069  0.6270  0.6270  0.1788
  0.5250  0.5250  0.4354  0.4354  0.3806  0.3806  0.4330  0.4330  0.2757  0.4606
  0.3276  0.3276  0.3266  0.3414  0.3414  0.3930  0.3930  0.4265

  free energy =  -0.143773303572E+04  energy without entropy=  -0.143771078835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0703
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.4840: real time    3.4844
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6245: real time    3.6505

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3923323E-03  (-0.5265450E-03)
 number of electron     895.9999998 magnetization 
 augmentation part      199.6295851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2435  2.1159  2.1159  1.9409  1.8692  1.3688  1.1828  1.1828  1.1476  1.0122
  1.0122  0.9228  0.9228  0.7928  0.7928  0.5436  0.5436  0.6214  0.6214  0.5284
  0.5284  0.4558  0.4558  0.3792  0.3792  0.2200  0.2765  0.2765  0.4266  0.4266
  0.4674  0.4674  0.2761  0.4087  0.4087  0.3496  0.3496  0.3149  0.3355

  free energy =  -0.143773342805E+04  energy without entropy=  -0.143771132421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1216(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0784
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1616: real time    2.1618
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2366: real time    2.2683

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2362118E-04  (-0.5119170E-04)
 number of electron     895.9999998 magnetization 
 augmentation part      199.6295851 magnetization 

  free energy =  -0.143773345167E+04  energy without entropy=  -0.143771133938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0377
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0622: real time    0.0623
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.06780-17131.50669-17111.76959  -126.67569  -478.79991  -478.37018
  Hartree  2531.28866  2629.58904  2611.75184  -122.55988  -363.23340  -373.57237
  E(xc)   -3991.00642 -3985.53514 -3989.55026     1.34348     0.08460    -4.10114
  Local    2383.30573  2198.93598  2193.89237   247.49717   836.84307   856.61933
  n-local -2675.05753 -2675.05753 -2675.05753     0.00000     0.00000     0.00000
  augment  1410.52688  1410.52688  1410.52688     0.00000     0.00000     0.00000
  Kinetic 10489.85615 10489.17831 10503.38419     4.99281   -12.89251    -5.57959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.78581   -39.50063   -32.45356     4.59789   -17.99815    -5.00395
  in kB     -26.84146   -28.05960   -23.05365     3.26615   -12.78514    -3.55459
  external pressure =      -25.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.36 kB
  Total+kin.    -7.652     -11.023      -3.400       4.759     -13.806      -1.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.73345167 eV

  energy  without entropy=    -1437.71133938  energy(sigma->0) =    -1437.72608091
 
 d Force =-0.2021861E+00[-0.339E+00,-0.655E-01]  d Energy =-0.2026856E+00 0.500E-03
 d Force =-0.3667465E+01[-0.572E+01,-0.162E+01]  d Ewald  =-0.3666270E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.733452  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.334764 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5384: real time    0.6179
    FEWALD:  cpu time    0.0089: real time    0.0093

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4623.19       4589.58

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5032: real time   15.8251


--------------------------------------- Iteration   1217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0899
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7652: real time    3.7655
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8981: real time    3.9452

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2106035E+00  (-0.4527890E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6364150 magnetization 

  free energy =  -0.143752282453E+04  energy without entropy=  -0.143750235509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6663: real time    3.6667
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8327

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7763821E-02  (-0.8493473E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6368006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.3792  2.2262  1.9636  1.9636  1.4493  1.3751  1.3751  1.0587  1.0587  1.0156
  0.8836  0.8836  0.7260  0.7260  0.8311  0.8011  0.4340  0.4340  0.5579  0.5579
  0.4553  0.4553  0.5453  0.2767  0.2767  0.2483  0.3451  0.3451  0.2984  0.4305
  0.4305  0.4392  0.3379  0.3379  0.3860  0.3860

  free energy =  -0.143753058835E+04  energy without entropy=  -0.143750977924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0943
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4256: real time    3.4259
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5559: real time    3.6148

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2935537E-03  (-0.5102128E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6354433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3342  2.2269  2.0072  2.0072  1.4821  1.4121  1.4121  1.0859  1.0859  1.0374
  0.8790  0.8790  0.8159  0.8159  0.7951  0.7951  0.4402  0.4402  0.5637  0.5637
  0.6075  0.4448  0.4448  0.2803  0.2803  0.2463  0.4878  0.3422  0.3422  0.4271
  0.4271  0.3886  0.3886  0.3209  0.3209  0.3394  0.3991

  free energy =  -0.143753088190E+04  energy without entropy=  -0.143751039827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1217(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0734
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3332: real time    2.3335
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4066: real time    2.4350

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2265986E-04  (-0.6724583E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6354433 magnetization 

  free energy =  -0.143753090456E+04  energy without entropy=  -0.143751016536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.74975-17142.46506-17109.62107  -118.70217  -476.46960  -487.89049
  Hartree  2537.59134  2628.30508  2610.66438  -120.47579  -359.25753  -380.68688
  E(xc)   -3991.10687 -3985.49846 -3989.58190     1.17087     0.05056    -4.30650
  Local    2365.76942  2211.60461  2193.42565   237.61934   829.82714   873.11906
  n-local -2676.08053 -2676.08053 -2676.08053     0.00000     0.00000     0.00000
  augment  1410.44447  1410.44447  1410.44447     0.00000     0.00000     0.00000
  Kinetic 10490.55575 10489.63796 10504.54337     5.69527   -12.28632    -4.83141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.20765   -39.68341   -31.83711     5.30752   -18.13575    -4.59621
  in kB     -26.43076   -28.18944   -22.61575     3.77024   -12.88288    -3.26496
  external pressure =      -25.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.12 kB
  Total+kin.    -7.194     -11.405      -2.758       5.415     -13.872      -0.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.53090456 eV

  energy  without entropy=    -1437.51016536  energy(sigma->0) =    -1437.52399149
 
 d Force =-0.2019590E+00[-0.339E+00,-0.653E-01]  d Energy =-0.2025471E+00 0.588E-03
 d Force =-0.3509547E+01[-0.558E+01,-0.144E+01]  d Ewald  =-0.3508335E+01-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1161


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.530905  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.132217 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5430: real time    0.6757
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4624.73       4589.30

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6279: real time   16.0387


--------------------------------------- Iteration   1218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0674
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7095: real time    3.7099
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8412: real time    3.8677

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2083605E+00  (-0.4289005E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6447499 magnetization 

  free energy =  -0.143732252139E+04  energy without entropy=  -0.143730257511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6515: real time    3.6518
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8156

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7953964E-02  (-0.8753576E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6398782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.3334  2.2141  2.0239  2.0239  1.5485  1.4572  1.4572  1.1233  1.1233  1.0345
  0.9524  0.9524  0.9427  0.8557  0.8557  0.4568  0.4568  0.6928  0.6928  0.5783
  0.5783  0.6173  0.4372  0.4372  0.4720  0.4720  0.2853  0.2853  0.3359  0.3359
  0.2685  0.4385  0.4385  0.4104  0.4104  0.3105  0.3415  0.3472  0.3949

  free energy =  -0.143733047536E+04  energy without entropy=  -0.143731069011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0898
    SETDIJ:  cpu time    0.0252: real time    0.0308
     EDDAV:  cpu time    3.3690: real time    3.3777
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5141: real time    3.5680

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3405843E-03  (-0.5065640E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6420750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.3015  2.2568  1.9814  1.9814  1.4423  1.4423  1.1509  1.1509  1.0172  1.0172
  0.8054  0.8054  0.8218  0.8218  0.6963  0.6963  0.4074  0.4074  0.5792  0.5792
  0.4579  0.4579  0.5198  0.2929  0.2929  0.3781  0.3781  0.3389  0.3389  0.3316
  0.3979  0.3979  0.4208  0.4208  0.4236

  free energy =  -0.143733081594E+04  energy without entropy=  -0.143731106157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1218(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0752
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2515: real time    2.2517
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3162: real time    2.3549

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2399804E-04  (-0.5971633E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6420750 magnetization 

  free energy =  -0.143733083994E+04  energy without entropy=  -0.143731115299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.85625-17152.93286-17107.70668  -110.74755  -473.48405  -495.29326
  Hartree  2543.51067  2626.56891  2609.50142  -118.18725  -354.89300  -386.49814
  E(xc)   -3991.20451 -3985.49701 -3989.61679     0.99299     0.01835    -4.51308
  Local    2348.90521  2224.17979  2193.16493   227.57388   821.84428   886.29435
  n-local -2677.05080 -2677.05080 -2677.05080     0.00000     0.00000     0.00000
  augment  1410.35584  1410.35584  1410.35584     0.00000     0.00000     0.00000
  Kinetic 10491.26552 10490.14106 10505.66874     6.30153   -11.65252    -4.01753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.70580   -39.86655   -31.31482     5.93360   -18.16694    -4.02766
  in kB     -26.07427   -28.31953   -22.24474     4.21498   -12.90504    -2.86108
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.92 kB
  Total+kin.    -6.815     -11.737      -2.205       5.981     -13.861      -0.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.33083994 eV

  energy  without entropy=    -1437.31115299  energy(sigma->0) =    -1437.32427762
 
 d Force =-0.1996723E+00[-0.337E+00,-0.627E-01]  d Energy =-0.2000646E+00 0.392E-03
 d Force =-0.3340916E+01[-0.543E+01,-0.125E+01]  d Ewald  =-0.3339749E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.330840  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.932153 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5495: real time    0.6159
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4623.19       4590.98

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4455: real time   15.7535


--------------------------------------- Iteration   1219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0794
    SETDIJ:  cpu time    0.0252: real time    0.0287
     EDDAV:  cpu time    3.7140: real time    3.7143
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8441: real time    3.8865

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2026733E+00  (-0.3312522E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.6471923 magnetization 

  free energy =  -0.143712814268E+04  energy without entropy=  -0.143710922474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0019: real time    0.0104
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    3.7780: real time    3.8259

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6272016E-02  (-0.7021627E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.6469975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.2429  2.1924  2.1924  1.9597  1.5408  1.5408  1.1854  1.1854  1.0801  1.0801
  0.8722  0.8722  0.8573  0.7903  0.7903  0.6839  0.6089  0.6089  0.4390  0.4390
  0.5118  0.5118  0.5104  0.5104  0.3895  0.3895  0.3263  0.3263  0.2752  0.2903
  0.3449  0.3449  0.3451  0.4034  0.4034  0.4371  0.4371

  free energy =  -0.143713441470E+04  energy without entropy=  -0.143711552604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0825
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4484: real time    3.4487
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5766: real time    3.6254

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2373575E-03  (-0.4256692E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.6471112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.3085  2.2114  2.2114  2.0143  1.6288  1.6288  1.2161  1.2161  1.1047  1.1047
  0.9192  0.9192  0.7764  0.7764  0.8258  0.7176  0.7176  0.6017  0.6017  0.6480
  0.4791  0.4791  0.3385  0.3385  0.2620  0.3767  0.3767  0.3454  0.3454  0.3305
  0.3305  0.3386  0.4914  0.4914  0.4055  0.4055  0.4319  0.4319

  free energy =  -0.143713465206E+04  energy without entropy=  -0.143711573926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1219(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.1269
    SETDIJ:  cpu time    0.0283: real time    0.0284
     EDDAV:  cpu time    2.1966: real time    2.1968
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2767: real time    2.3544

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3614349E-04  (-0.5805014E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.6471112 magnetization 

  free energy =  -0.143713468820E+04  energy without entropy=  -0.143711579808E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5518: real time    0.5520
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.53914-17162.76733-17106.02248  -102.99281  -469.80444  -500.47469
  Hartree  2549.47233  2624.90309  2607.94721  -116.10554  -350.59628  -390.90084
  E(xc)   -3991.30499 -3985.53212 -3989.64896     0.80763    -0.00845    -4.71995
  Local    2332.51496  2236.03847  2193.57431   217.96963   813.36659   895.96247
  n-local -2678.03966 -2678.03966 -2678.03966     0.00000     0.00000     0.00000
  augment  1410.25580  1410.25580  1410.25580     0.00000     0.00000     0.00000
  Kinetic 10492.00370 10490.64150 10506.76295     6.81410   -11.01554    -3.15590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.26849   -40.13174   -30.80230     6.49301   -18.05812    -3.28891
  in kB     -25.76362   -28.50791   -21.88066     4.61236   -12.82773    -2.33630
  external pressure =      -25.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.76 kB
  Total+kin.    -6.508     -12.073      -1.687       6.469     -13.752       0.577


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.13468820 eV

  energy  without entropy=    -1437.11579808  energy(sigma->0) =    -1437.12839149
 
 d Force =-0.1961676E+00[-0.334E+00,-0.586E-01]  d Energy =-0.1961517E+00-0.159E-04
 d Force =-0.3168178E+01[-0.528E+01,-0.105E+01]  d Ewald  =-0.3167063E+01-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1190


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.134688  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.736001 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5376: real time    0.5913
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4624.45       4591.12

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4373: real time   15.7870


--------------------------------------- Iteration   1220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0975
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7291: real time    3.7295
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8601: real time    3.9181

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1988070E+00  (-0.3677460E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6530697 magnetization 

  free energy =  -0.143693584501E+04  energy without entropy=  -0.143691827758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0886
    SETDIJ:  cpu time    0.0262: real time    0.0274
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0020: real time    0.0502
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8087: real time    3.8865

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6649109E-02  (-0.7299323E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6515583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8298
  2.3793  2.1349  2.0606  2.0606  1.4504  1.4504  1.3361  1.3361  1.0526  1.0526
  0.9336  0.9336  0.6981  0.6981  0.6621  0.6621  0.7340  0.7340  0.3191  0.3191
  0.5004  0.5004  0.4079  0.4079  0.3500  0.3500  0.5128  0.4776  0.3045  0.3181
  0.3758  0.3758  0.4083  0.3683  0.3760

  free energy =  -0.143694249412E+04  energy without entropy=  -0.143692474460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.7731
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5974: real time    3.5977
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7383: real time    4.4650

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2674934E-03  (-0.4973962E-03)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6513271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8263
  2.3781  2.1454  2.0873  2.0873  1.6864  1.3445  1.3213  1.3213  1.0876  1.0876
  0.9325  0.9325  0.7437  0.7437  0.6654  0.6654  0.6909  0.6909  0.3218  0.3218
  0.5242  0.5242  0.4162  0.4162  0.4803  0.4803  0.3016  0.3016  0.3143  0.3952
  0.3952  0.4449  0.3644  0.3644  0.3847  0.3847

  free energy =  -0.143694276161E+04  energy without entropy=  -0.143692523704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1220(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0719
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2213: real time    2.2216
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2944: real time    2.3219

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.7487208E-05  (-0.6111413E-04)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6513271 magnetization 

  free energy =  -0.143694275413E+04  energy without entropy=  -0.143692511065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.92820-17171.84580-17104.55788   -95.61037  -465.40674  -503.36032
  Hartree  2555.56774  2623.04689  2606.75164  -114.23029  -346.04118  -394.04645
  E(xc)   -3991.41486 -3985.61081 -3989.68171     0.61807    -0.03792    -4.92982
  Local    2316.58789  2247.41801  2193.92087   208.94042   804.00023   902.15744
  n-local -2678.91225 -2678.91225 -2678.91225     0.00000     0.00000     0.00000
  augment  1410.12610  1410.12610  1410.12610     0.00000     0.00000     0.00000
  Kinetic 10492.73406 10491.08583 10507.74691     7.22398   -10.31168    -2.25812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.87100   -40.32352   -30.23780     6.94181   -17.79729    -2.43726
  in kB     -25.48126   -28.64414   -21.47967     4.93117   -12.64245    -1.73133
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.57 kB
  Total+kin.    -6.255     -12.301      -1.162       6.845     -13.536       1.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.94275413 eV

  energy  without entropy=    -1436.92511065  energy(sigma->0) =    -1436.93687297
 
 d Force =-0.1919745E+00[-0.330E+00,-0.538E-01]  d Energy =-0.1919341E+00-0.404E-04
 d Force =-0.2998125E+01[-0.514E+01,-0.861E+00]  d Ewald  =-0.2997116E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1231


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.942754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.544067 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5434: real time    0.6630
    FEWALD:  cpu time    0.0088: real time    0.0102

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4624.73       4587.33

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6712: real time   16.8554


--------------------------------------- Iteration   1221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0870
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7071: real time    3.7083
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8374: real time    3.8848

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1957046E+00  (-0.3736681E-02)
 number of electron     896.0000096 magnetization 
 augmentation part      199.6567695 magnetization 

  free energy =  -0.143674705705E+04  energy without entropy=  -0.143673132182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0763
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6637: real time    3.6640
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7940: real time    3.8345

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7474219E-02  (-0.8231542E-02)
 number of electron     896.0000096 magnetization 
 augmentation part      199.6552441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.3620  2.1819  2.0866  2.0866  1.7588  1.3287  1.2845  1.2845  1.1150  1.1150
  1.1086  0.9267  0.9267  0.6923  0.6923  0.6184  0.6184  0.6828  0.6828  0.5384
  0.5384  0.4572  0.4572  0.5540  0.2598  0.2598  0.3637  0.3637  0.2956  0.2956
  0.3958  0.3958  0.3277  0.3662  0.3932  0.3932  0.4251  0.4251

  free energy =  -0.143675453127E+04  energy without entropy=  -0.143673891434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0803
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4799: real time    3.4802
       DOS:  cpu time    0.0020: real time    2.1574
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6194: real time    5.8105

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2886463E-03  (-0.5174737E-03)
 number of electron     896.0000096 magnetization 
 augmentation part      199.6570530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.3817  2.1820  2.0855  2.0855  1.7626  1.4137  1.3045  1.3045  1.0757  1.0757
  1.1108  0.9208  0.9208  0.8472  0.6881  0.6881  0.7691  0.6515  0.6515  0.5694
  0.5694  0.3081  0.3081  0.4631  0.4631  0.2503  0.2503  0.5543  0.3113  0.3113
  0.3179  0.3209  0.4181  0.4181  0.3885  0.3885  0.4304  0.4304  0.4155

  free energy =  -0.143675481992E+04  energy without entropy=  -0.143673917308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1221(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1770
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2797: real time    2.2800
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3436: real time    2.4848

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.8806157E-05  (-0.6505163E-04)
 number of electron     896.0000096 magnetization 
 augmentation part      199.6570530 magnetization 

  free energy =  -0.143675482873E+04  energy without entropy=  -0.143673919358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.12847-17180.07064-17103.29738   -88.76037  -460.28390  -503.90886
  Hartree  2561.33613  2621.49716  2605.40108  -112.41258  -341.34017  -395.62906
  E(xc)   -3991.51480 -3985.70931 -3989.69958     0.43511    -0.06349    -5.13344
  Local    2301.80561  2257.71002  2194.66382   200.54855   793.84728   904.55751
  n-local -2679.82021 -2679.82021 -2679.82021     0.00000     0.00000     0.00000
  augment  1410.03006  1410.03006  1410.03006     0.00000     0.00000     0.00000
  Kinetic 10493.55920 10491.51782 10508.71644     7.50073    -9.57663    -1.35803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.36396   -40.47658   -29.63724     7.31143   -17.41691    -1.47189
  in kB     -25.12108   -28.75287   -21.05306     5.19373   -12.37224    -1.04557
  external pressure =      -24.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.35 kB
  Total+kin.    -5.949     -12.445      -0.644       7.133     -13.239       2.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.75482873 eV

  energy  without entropy=    -1436.73919358  energy(sigma->0) =    -1436.74961701
 
 d Force =-0.1878209E+00[-0.327E+00,-0.486E-01]  d Energy =-0.1879254E+00 0.105E-03
 d Force =-0.2836684E+01[-0.500E+01,-0.677E+00]  d Ewald  =-0.2835796E+01-0.888E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.754829  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.356141 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5436: real time    0.6596
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4625.16       4582.69

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5741: real time   18.2184


--------------------------------------- Iteration   1222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8067: real time    3.8071
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9355: real time    3.9662

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1932880E+00  (-0.4517029E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6660527 magnetization 

  free energy =  -0.143656153192E+04  energy without entropy=  -0.143654963378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0818
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6574: real time    3.6578
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8357

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8328682E-02  (-0.8993050E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6615988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.3460  2.1451  2.1451  2.0789  2.0789  1.3580  1.3580  1.2539  1.2539  0.9086
  0.9086  0.7541  0.7541  0.5954  0.5954  0.7024  0.7024  0.6540  0.6540  0.3630
  0.3630  0.4980  0.4980  0.2542  0.2542  0.3397  0.3397  0.4411  0.4411  0.3250
  0.3850  0.3850  0.3528  0.4557  0.4557  0.4086

  free energy =  -0.143656986060E+04  energy without entropy=  -0.143655782796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0764
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4710: real time    3.4716
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6089: real time    3.6429

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3614480E-03  (-0.5396719E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6632895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8293
  2.3460  2.1689  2.1689  2.0323  2.0323  1.4228  1.4228  1.2990  1.2990  0.8529
  0.8529  0.8865  0.8622  0.8622  0.6642  0.6642  0.6824  0.5636  0.5636  0.3702
  0.3702  0.5048  0.5048  0.5008  0.5008  0.2612  0.2612  0.3393  0.3393  0.3630
  0.3630  0.3243  0.4123  0.4123  0.3619  0.4075  0.4420

  free energy =  -0.143657022205E+04  energy without entropy=  -0.143655828722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1222(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0856
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.2478: real time    2.2480
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3117: real time    2.3634

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3565221E-04  (-0.6368216E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6632895 magnetization 

  free energy =  -0.143657025770E+04  energy without entropy=  -0.143655833279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.22118-17187.36612-17102.22248   -82.58417  -454.44492  -502.11179
  Hartree  2566.88610  2619.82085  2604.28804  -110.91790  -336.25081  -396.00657
  E(xc)   -3991.60292 -3985.82847 -3989.70021     0.26273    -0.08763    -5.32970
  Local    2288.06373  2267.22748  2195.36723   193.18902   782.63456   903.47429
  n-local -2680.66201 -2680.66201 -2680.66201     0.00000     0.00000     0.00000
  augment  1409.96365  1409.96365  1409.96365     0.00000     0.00000     0.00000
  Kinetic 10494.44468 10491.93641 10509.60765     7.65000    -8.77688    -0.47193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.75943   -40.53969   -28.98961     7.59967   -16.92568    -0.44570
  in kB     -24.69164   -28.79770   -20.59301     5.39849   -12.02329    -0.31661
  external pressure =      -24.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.06 kB
  Total+kin.    -5.597     -12.467      -0.125       7.331     -12.867       2.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.57025770 eV

  energy  without entropy=    -1436.55833279  energy(sigma->0) =    -1436.56628273
 
 d Force =-0.1845080E+00[-0.325E+00,-0.440E-01]  d Energy =-0.1845710E+00 0.630E-04
 d Force =-0.2687248E+01[-0.487E+01,-0.505E+00]  d Ewald  =-0.2686530E+01-0.718E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.570258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.171570 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5462: real time    0.6434
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4622.34       4578.33

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6393: real time   15.9683


--------------------------------------- Iteration   1223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0884
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7499: real time    3.7503
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8824: real time    3.9303

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1904477E+00  (-0.4746287E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6718264 magnetization 

  free energy =  -0.143637977430E+04  energy without entropy=  -0.143637370095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0942
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6425: real time    3.6429
       DOS:  cpu time    0.0019: real time    1.0467
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7841: real time    4.8766

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8121895E-02  (-0.8884135E-02)
 number of electron     896.0000004 magnetization 
 augmentation part      199.6654789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8220
  2.3456  2.1746  2.1666  2.1666  1.8912  1.3440  1.3440  1.3204  1.3204  0.9644
  0.9644  0.7681  0.7681  0.8308  0.8308  0.7676  0.7676  0.5646  0.5646  0.6240
  0.6240  0.3672  0.3672  0.2445  0.2445  0.5050  0.5050  0.3442  0.3442  0.4668
  0.4668  0.4611  0.4350  0.3504  0.3504  0.3853  0.3853  0.3509  0.3735

  free energy =  -0.143638789620E+04  energy without entropy=  -0.143638211655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0767
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4795: real time    3.4798
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6220: real time    3.6531

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3674905E-03  (-0.5216421E-03)
 number of electron     896.0000004 magnetization 
 augmentation part      199.6687653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.2410  2.1608  2.1319  2.1319  1.5437  1.5437  1.2269  1.1440  1.1440  0.9329
  0.9329  0.7872  0.7872  0.6792  0.6792  0.5591  0.5591  0.4848  0.4848  0.3803
  0.3803  0.2743  0.2743  0.2749  0.3568  0.3568  0.5701  0.5383  0.4497  0.4497
  0.4818  0.4542  0.4061  0.4061  0.3717

  free energy =  -0.143638826369E+04  energy without entropy=  -0.143638233709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1223(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0987
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1942: real time    2.1944
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2581: real time    2.3196

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3330191E-04  (-0.5866736E-04)
 number of electron     896.0000004 magnetization 
 augmentation part      199.6687653 magnetization 

  free energy =  -0.143638829699E+04  energy without entropy=  -0.143638228873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.26336-17193.68469-17101.31386   -77.20407  -447.91451  -497.99275
  Hartree  2571.82807  2617.63636  2603.23357  -109.70256  -331.13694  -394.47143
  E(xc)   -3991.69304 -3985.97971 -3989.69225     0.10277    -0.10932    -5.51644
  Local    2275.70044  2276.22720  2196.08933   186.92840   770.78436   898.19114
  n-local -2681.43598 -2681.43598 -2681.43598     0.00000     0.00000     0.00000
  augment  1409.89130  1409.89130  1409.89130     0.00000     0.00000     0.00000
  Kinetic 10495.40591 10492.33854 10510.40244     7.68032    -7.93641     0.36966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.19815   -40.63846   -28.45693     7.80486   -16.31282     0.58018
  in kB     -24.29293   -28.86786   -20.21461     5.54425   -11.58795     0.41213
  external pressure =      -24.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.83 kB
  Total+kin.    -5.297     -12.460       0.277       7.438     -12.414       3.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.38829699 eV

  energy  without entropy=    -1436.38228873  energy(sigma->0) =    -1436.38629424
 
 d Force =-0.1820053E+00[-0.324E+00,-0.404E-01]  d Energy =-0.1819607E+00-0.446E-04
 d Force =-0.2548324E+01[-0.475E+01,-0.346E+00]  d Ewald  =-0.2547777E+01-0.547E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.388297  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.989610 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.6509
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.55 KBytes
  max/ min on nodes  :       4622.20       4578.89

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4986: real time   16.9690


--------------------------------------- Iteration   1224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0862
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7525: real time    3.7529
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8853: real time    3.9301

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1881630E+00  (-0.4600072E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6756095 magnetization 

  free energy =  -0.143620010066E+04  energy without entropy=  -0.143620242162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0838
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6433: real time    3.6437
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8209

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8176752E-02  (-0.8837940E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6731022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8223
  2.3165  2.1480  2.1480  2.1513  1.5838  1.5838  1.2446  1.2025  1.2025  1.1246
  1.1246  0.8138  0.8138  0.6527  0.6527  0.6189  0.6189  0.6415  0.4864  0.4864
  0.2470  0.3807  0.3807  0.2904  0.2904  0.5510  0.5099  0.5099  0.3613  0.3613
  0.3612  0.3612  0.4467  0.4467  0.4565  0.4497  0.4049

  free energy =  -0.143620827742E+04  energy without entropy=  -0.143621041315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0695
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5367: real time    3.5370
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6686: real time    3.7036

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3069757E-03  (-0.5245903E-03)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6734617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8193
  2.3402  2.1533  2.1533  2.1423  1.5338  1.5338  1.4337  1.1476  1.1476  1.2110
  1.2110  0.8436  0.8436  0.6356  0.6356  0.6629  0.6629  0.6803  0.4399  0.4399
  0.2300  0.5382  0.5382  0.4987  0.4987  0.3018  0.3018  0.3604  0.3604  0.3978
  0.3978  0.4239  0.4239  0.4404  0.4404  0.3669  0.3811  0.3811

  free energy =  -0.143620858439E+04  energy without entropy=  -0.143621071224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1224(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0705
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2563: real time    2.2565
       DOS:  cpu time    0.0018: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.3284: real time    2.3606

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2842731E-04  (-0.5880977E-04)
 number of electron     895.9999939 magnetization 
 augmentation part      199.6734617 magnetization 

  free energy =  -0.143620861282E+04  energy without entropy=  -0.143621079087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0423
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0025
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.28645-17199.00538-17100.55361   -72.72001  -440.73429  -491.60620
  Hartree  2576.83092  2616.02842  2602.37925  -108.84532  -326.18188  -391.95554
  E(xc)   -3991.78507 -3986.16424 -3989.67146    -0.04464    -0.13289    -5.69371
  Local    2264.26141  2283.76638  2196.89819   181.90356   758.51906   889.72358
  n-local -2682.08040 -2682.08040 -2682.08040     0.00000     0.00000     0.00000
  augment  1409.82101  1409.82101  1409.82101     0.00000     0.00000     0.00000
  Kinetic 10496.36028 10492.64670 10510.98690     7.62184    -7.07063     1.14058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.50979   -40.61899   -27.85161     7.91543   -15.60063     1.60870
  in kB     -23.80395   -28.85403   -19.78462     5.62279   -11.08204     1.14276
  external pressure =      -24.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.52 kB
  Total+kin.    -4.926     -12.315       0.696       7.449     -11.896       4.342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.20861282 eV

  energy  without entropy=    -1436.21079087  energy(sigma->0) =    -1436.20933884
 
 d Force =-0.1796937E+00[-0.322E+00,-0.373E-01]  d Energy =-0.1796842E+00-0.953E-05
 d Force =-0.2416901E+01[-0.464E+01,-0.196E+00]  d Ewald  =-0.2416533E+01-0.368E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.208613  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.809925 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5387: real time    0.6261
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4623.47       4579.31

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6380: real time   16.0126


--------------------------------------- Iteration   1225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0994
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7452: real time    3.7455
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8749: real time    3.9345

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1848782E+00  (-0.3679638E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.6796977 magnetization 

  free energy =  -0.143602370623E+04  energy without entropy=  -0.143603558496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0727
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6752: real time    3.6755
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8159: real time    3.8438

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7096337E-02  (-0.7723108E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.6783560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8167
  2.3831  2.1826  2.1173  1.7786  1.7786  1.3796  1.3796  1.2156  1.0873  1.0873
  0.9591  0.8495  0.8495  0.6384  0.6384  0.5440  0.5440  0.5962  0.4749  0.4749
  0.4987  0.4987  0.2968  0.2968  0.4042  0.4042  0.2920  0.2920  0.3374  0.3374
  0.4579  0.4193  0.3431  0.3741  0.3741

  free energy =  -0.143603080257E+04  energy without entropy=  -0.143604255733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0895
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4270: real time    3.4273
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5581: real time    3.6120

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2793055E-03  (-0.4603206E-03)
 number of electron     895.9999820 magnetization 
 augmentation part      199.6767876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.3774  2.1948  2.1305  1.7811  1.7811  1.4307  1.4307  1.2833  1.1288  1.1288
  0.9118  0.9118  0.9077  0.6489  0.6489  0.6553  0.5327  0.5327  0.2720  0.2720
  0.5112  0.5112  0.3259  0.3259  0.4515  0.4515  0.3661  0.3661  0.3396  0.3396
  0.3344  0.4675  0.4675  0.4338  0.4338  0.3729

  free energy =  -0.143603108187E+04  energy without entropy=  -0.143604281861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1225(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0713
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1538: real time    2.1540
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2266: real time    2.2528

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1781407E-04  (-0.5136927E-04)
 number of electron     895.9999820 magnetization 
 augmentation part      199.6767876 magnetization 

  free energy =  -0.143603109968E+04  energy without entropy=  -0.143604289535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.29464-17203.33267-17099.92671   -69.20898  -432.96202  -483.03744
  Hartree  2581.21519  2613.94174  2601.78390  -108.40663  -320.96081  -387.66254
  E(xc)   -3991.86677 -3986.38220 -3989.63422    -0.17120    -0.15113    -5.85714
  Local    2254.29402  2290.75919  2197.50165   178.29094   745.48645   877.30546
  n-local -2682.64479 -2682.64479 -2682.64479     0.00000     0.00000     0.00000
  augment  1409.74717  1409.74717  1409.74717     0.00000     0.00000     0.00000
  Kinetic 10497.36629 10493.03013 10511.43639     7.47054    -6.21807     1.80445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.81502   -40.51291   -27.36809     7.97467   -14.80557     2.55279
  in kB     -23.31042   -28.77868   -19.44115     5.66487   -10.51726     1.81340
  external pressure =      -23.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.21 kB
  Total+kin.    -4.564     -12.061       0.994       7.397     -11.325       5.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.03109968 eV

  energy  without entropy=    -1436.04289535  energy(sigma->0) =    -1436.03503157
 
 d Force =-0.1773144E+00[-0.321E+00,-0.339E-01]  d Energy =-0.1775131E+00 0.199E-03
 d Force =-0.2291833E+01[-0.453E+01,-0.544E-01]  d Ewald  =-0.2291653E+01-0.180E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.031100  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.632412 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5379: real time    0.5896
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4626.14       4580.30

    ORTHCH:  cpu time    0.2597: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4504: real time   15.7818


--------------------------------------- Iteration   1226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0737
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.7322: real time    3.7336
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8642: real time    3.8985

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1828809E+00  (-0.3836734E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6852373 magnetization 

  free energy =  -0.143584820101E+04  energy without entropy=  -0.143586916047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0789
    SETDIJ:  cpu time    0.0259: real time    0.0270
     EDDAV:  cpu time    3.6516: real time    3.6519
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7820: real time    3.8267

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7618211E-02  (-0.8256449E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6820759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.4177  2.1937  2.1129  1.7556  1.7556  1.5074  1.5074  1.1833  1.1833  1.2101
  1.0005  0.9361  0.9361  0.7206  0.7206  0.5767  0.5767  0.4529  0.4529  0.5373
  0.5373  0.4825  0.4825  0.3236  0.3236  0.2883  0.2883  0.3960  0.3960  0.3232
  0.3232  0.4554  0.4554  0.3375  0.4770  0.3963  0.4206  0.4510

  free energy =  -0.143585581922E+04  energy without entropy=  -0.143587716036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0889
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3886: real time    3.3891
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5198: real time    3.5730

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3287721E-03  (-0.4763235E-03)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6831167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.3910  2.2269  2.1164  1.7571  1.7571  1.5312  1.5312  1.2141  1.2141  1.1140
  1.1140  0.9017  0.9017  0.7677  0.7677  0.6262  0.6262  0.5961  0.4618  0.4618
  0.5180  0.5180  0.3192  0.3192  0.4601  0.4601  0.2908  0.2908  0.3684  0.3684
  0.2917  0.2917  0.4601  0.4601  0.4368  0.4368  0.4150  0.3435  0.3658

  free energy =  -0.143585614799E+04  energy without entropy=  -0.143587727860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1226(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0874
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2182: real time    2.2184
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2819: real time    2.3333

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2326810E-04  (-0.5043409E-04)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6831167 magnetization 

  free energy =  -0.143585617126E+04  energy without entropy=  -0.143587744026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5527: real time    0.5547
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.26734-17206.69896-17099.42123   -66.72381  -424.66714  -472.39732
  Hartree  2585.49888  2612.12173  2601.18106  -108.25213  -315.87362  -382.11908
  E(xc)   -3991.94256 -3986.62996 -3989.58283    -0.27095    -0.16249    -6.00171
  Local    2245.36345  2296.58643  2198.25242   175.95200   732.14391   861.61853
  n-local -2683.15272 -2683.15272 -2683.15272     0.00000     0.00000     0.00000
  augment  1409.69637  1409.69637  1409.69637     0.00000     0.00000     0.00000
  Kinetic 10498.42818 10493.42295 10511.69402     7.23779    -5.42796     2.33309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.00722   -40.28564   -26.96438     7.94291   -13.98730     3.43350
  in kB     -22.73659   -28.61723   -19.15437     5.64231    -9.93599     2.43902
  external pressure =      -23.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.87 kB
  Total+kin.    -4.133     -11.676       1.202       7.256     -10.745       5.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85617126 eV

  energy  without entropy=    -1435.87744026  energy(sigma->0) =    -1435.86326093
 
 d Force =-0.1745770E+00[-0.319E+00,-0.304E-01]  d Energy =-0.1749284E+00 0.351E-03
 d Force =-0.2166389E+01[-0.442E+01, 0.842E-01]  d Ewald  =-0.2166414E+01 0.246E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1427


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.856171  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.457484 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5515: real time    0.7031
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4624.45       4577.34

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4230: real time   15.8898


--------------------------------------- Iteration   1227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0879
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6908: real time    3.6911
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8235: real time    3.8688

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1782608E+00  (-0.3221518E-02)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6913465 magnetization 

  free energy =  -0.143567788722E+04  energy without entropy=  -0.143570713527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0818
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6335: real time    3.6339
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8105

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7449232E-02  (-0.8042358E-02)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6859176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.2347  2.1621  2.1621  1.5023  1.3752  1.3752  1.3857  1.3363  1.3363  1.0450
  0.7814  0.7814  0.7699  0.7699  0.7636  0.5452  0.5452  0.5536  0.5536  0.4031
  0.4031  0.2558  0.2558  0.4439  0.4439  0.3186  0.3186  0.4998  0.4998  0.4629
  0.4501  0.4501  0.3398  0.3778  0.3778  0.3792

  free energy =  -0.143568533645E+04  energy without entropy=  -0.143571444123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0888
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4498: real time    3.4501
       DOS:  cpu time    0.0019: real time    0.0058
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5970: real time    3.6372

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2988807E-03  (-0.4559636E-03)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6872962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.2716  2.1410  2.1410  1.6429  1.3847  1.3300  1.3300  1.3413  1.3413  1.0338
  0.8060  0.8060  0.7849  0.7849  0.7658  0.6124  0.6124  0.5743  0.5743  0.3956
  0.3956  0.2458  0.2458  0.4207  0.4207  0.3004  0.3271  0.3271  0.4992  0.4992
  0.4535  0.4535  0.4517  0.4043  0.4043  0.3923  0.3923

  free energy =  -0.143568563533E+04  energy without entropy=  -0.143571480463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1227(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1932: real time    2.1938
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2666: real time    2.2956

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1858608E-04  (-0.4738196E-04)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6872962 magnetization 

  free energy =  -0.143568565392E+04  energy without entropy=  -0.143571488219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1952: real time    0.1952
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.15824-17209.16158-17099.02976   -65.29342  -415.92813  -459.81922
  Hartree  2589.33907  2609.81203  2601.16349  -108.48118  -310.54313  -375.23594
  E(xc)   -3992.00737 -3986.91055 -3989.52022    -0.34614    -0.16701    -6.12902
  Local    2237.67818  2301.99385  2198.50157   175.01883   718.20261   842.67300
  n-local -2683.57574 -2683.57574 -2683.57574     0.00000     0.00000     0.00000
  augment  1409.64830  1409.64830  1409.64830     0.00000     0.00000     0.00000
  Kinetic 10499.50122 10493.90150 10511.79155     6.95690    -4.72604     2.71699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.20605   -39.92366   -26.65229     7.85499   -13.16170     4.20582
  in kB     -22.16748   -28.36010   -18.93267     5.57985    -9.34952     2.98764
  external pressure =      -23.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.52 kB
  Total+kin.    -3.714     -11.157       1.314       7.054     -10.165       6.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68565392 eV

  energy  without entropy=    -1435.71488219  energy(sigma->0) =    -1435.69539668
 
 d Force =-0.1702752E+00[-0.314E+00,-0.261E-01]  d Energy =-0.1705173E+00 0.242E-03
 d Force =-0.2037688E+01[-0.430E+01, 0.223E+00]  d Ewald  =-0.2037913E+01 0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1866


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.685654  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.286967 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5434: real time    0.6613
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4625.86       4580.16

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4255: real time   15.8826


--------------------------------------- Iteration   1228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.1106
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.7074: real time    3.7078
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8353: real time    3.9097

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1719389E+00  (-0.3731712E-02)
 number of electron     895.9999427 magnetization 
 augmentation part      199.6948627 magnetization 

  free energy =  -0.143551369647E+04  energy without entropy=  -0.143554750990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0824
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6491: real time    3.6497
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8268

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8242540E-02  (-0.8854122E-02)
 number of electron     895.9999427 magnetization 
 augmentation part      199.6924821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.2309  2.2309  2.1608  1.6051  1.5060  1.3790  1.3790  1.2865  1.2865  1.0333
  0.9462  0.9462  0.8204  0.8204  0.7248  0.7248  0.7561  0.5486  0.5486  0.5473
  0.5473  0.4329  0.4329  0.2478  0.2478  0.4108  0.4108  0.2591  0.5286  0.3232
  0.3232  0.4510  0.4510  0.4624  0.4624  0.3709  0.3709  0.4137  0.4137

  free energy =  -0.143552193901E+04  energy without entropy=  -0.143555592892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0692
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4792: real time    3.4796
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6169: real time    3.6432

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3551761E-03  (-0.4846069E-03)
 number of electron     895.9999427 magnetization 
 augmentation part      199.6929260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.3197  2.1695  1.8151  1.7113  1.4456  1.2400  1.2400  1.0559  1.0658  1.0658
  0.9835  0.9835  0.7262  0.7262  0.6148  0.6148  0.5532  0.5532  0.4634  0.4634
  0.5626  0.5000  0.5000  0.4303  0.4303  0.2574  0.2574  0.4431  0.3758  0.3758
  0.2959  0.3092  0.3633  0.3633  0.3492

  free energy =  -0.143552229419E+04  energy without entropy=  -0.143555626961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1228(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2647: real time    2.2649
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3278: real time    2.3705

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3490229E-04  (-0.5419109E-04)
 number of electron     895.9999427 magnetization 
 augmentation part      199.6929260 magnetization 

  free energy =  -0.143552232909E+04  energy without entropy=  -0.143555642200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.89782-17210.80372-17098.74880   -64.92159  -406.82789  -445.45675
  Hartree  2592.98286  2607.64086  2601.44359  -108.97109  -305.25223  -367.24109
  E(xc)   -3992.05634 -3987.21584 -3989.43801    -0.39208    -0.16227    -6.23083
  Local    2231.03409  2306.57026  2198.66513   175.35588   704.05919   820.90804
  n-local -2683.95959 -2683.95959 -2683.95959     0.00000     0.00000     0.00000
  augment  1409.62122  1409.62122  1409.62122     0.00000     0.00000     0.00000
  Kinetic 10500.57941 10494.45563 10511.69802     6.62402    -4.14878     2.92010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.32765   -39.32265   -26.34992     7.69514   -12.33199     4.89946
  in kB     -21.54349   -27.93317   -18.71788     5.46631    -8.76013     3.48037
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.10 kB
  Total+kin.    -3.241     -10.436       1.390       6.785      -9.589       6.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52232909 eV

  energy  without entropy=    -1435.55642200  energy(sigma->0) =    -1435.53369339
 
 d Force =-0.1630098E+00[-0.307E+00,-0.191E-01]  d Energy =-0.1633248E+00 0.315E-03
 d Force =-0.1898838E+01[-0.417E+01, 0.368E+00]  d Ewald  =-0.1899259E+01 0.421E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1628


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.522329  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.123642 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5416: real time    0.6535
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4624.17       4582.69

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5513: real time   15.9929


--------------------------------------- Iteration   1229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0743
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7554: real time    3.7557
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8865: real time    3.9202

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1614757E+00  (-0.4237822E-02)
 number of electron     895.9999491 magnetization 
 augmentation part      199.7026598 magnetization 

  free energy =  -0.143536081846E+04  energy without entropy=  -0.143539542974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0811
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6333: real time    3.6337
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7635: real time    3.8081

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9052770E-02  (-0.9764379E-02)
 number of electron     895.9999491 magnetization 
 augmentation part      199.6970044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.3076  2.1315  1.9495  1.6228  1.6228  1.2978  1.2423  1.2423  1.0636  1.0636
  1.0007  1.0007  0.6645  0.6645  0.7720  0.7720  0.6322  0.5276  0.5276  0.5842
  0.5842  0.4543  0.4543  0.2571  0.2571  0.4690  0.4690  0.4070  0.4070  0.2948
  0.3186  0.3186  0.4341  0.3706  0.3706  0.4011  0.4011

  free energy =  -0.143536987123E+04  energy without entropy=  -0.143540455594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4522: real time    3.4526
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5821: real time    3.6186

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3988049E-03  (-0.5328534E-03)
 number of electron     895.9999491 magnetization 
 augmentation part      199.6984128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.3304  2.1126  1.9707  1.6327  1.6327  1.3029  1.2383  1.2383  1.0799  1.0799
  1.0643  1.0643  0.8436  0.8436  0.6280  0.6280  0.5484  0.5484  0.6353  0.5521
  0.5521  0.4384  0.4384  0.5168  0.5168  0.4781  0.4119  0.4119  0.2594  0.2594
  0.2954  0.2954  0.4240  0.4240  0.3570  0.3570  0.3692  0.3692

  free energy =  -0.143537027004E+04  energy without entropy=  -0.143540499150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1229(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0728
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3066: real time    2.3069
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3719: real time    2.4076

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2331824E-04  (-0.5871712E-04)
 number of electron     895.9999491 magnetization 
 augmentation part      199.6984128 magnetization 

  free energy =  -0.143537029335E+04  energy without entropy=  -0.143540495457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0633: real time    0.0666
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.39348-17211.73414-17098.57721   -65.58868  -397.44902  -429.47825
  Hartree  2596.37739  2605.04883  2601.78485  -109.91755  -300.24887  -357.78715
  E(xc)   -3992.09825 -3987.55285 -3989.35384    -0.40985    -0.14969    -6.30918
  Local    2225.27486  2310.84604  2198.80179   177.11912   690.02174   796.09069
  n-local -2684.39101 -2684.39101 -2684.39101     0.00000     0.00000     0.00000
  augment  1409.58674  1409.58674  1409.58674     0.00000     0.00000     0.00000
  Kinetic 10501.70262 10495.13305 10511.49919     6.25696    -3.69429     2.94111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.57263   -38.69481   -26.28097     7.45999   -11.52014     5.45722
  in kB     -21.00716   -27.48717   -18.66890     5.29927    -8.18342     3.87658
  external pressure =      -22.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.75 kB
  Total+kin.    -2.852      -9.671       1.275       6.449      -9.029       7.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.37029335 eV

  energy  without entropy=    -1435.40495457  energy(sigma->0) =    -1435.38184709
 
 d Force =-0.1516983E+00[-0.295E+00,-0.873E-02]  d Energy =-0.1520357E+00 0.337E-03
 d Force =-0.1744483E+01[-0.401E+01, 0.525E+00]  d Ewald  =-0.1745113E+01 0.630E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1456


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.370293  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.971606 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5468: real time    0.6085
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4620.94       4587.33

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5668: real time   15.9623


--------------------------------------- Iteration   1230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.1048
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7530: real time    3.7539
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8846: real time    3.9503

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1461046E+00  (-0.4872015E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7064802 magnetization 

  free energy =  -0.143522416539E+04  energy without entropy=  -0.143525526724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0740
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6398: real time    3.6403
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    3.8078

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9619429E-02  (-0.1025256E-01)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7019959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.4279  2.0380  1.7738  1.7738  1.4820  1.4820  1.1343  1.1343  1.0952  1.0952
  0.8143  0.8143  0.5888  0.5888  0.7508  0.5359  0.5359  0.6241  0.6241  0.5618
  0.5018  0.5018  0.2278  0.4320  0.4320  0.2919  0.2919  0.4090  0.4090  0.3484
  0.3484  0.4103  0.4103  0.4069  0.3392

  free energy =  -0.143523378482E+04  energy without entropy=  -0.143526464740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0754
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4673: real time    3.4676
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5976: real time    3.6380

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3971132E-03  (-0.5766048E-03)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7030292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.4298  2.0968  1.8106  1.8106  1.5278  1.5278  1.1830  1.1830  1.0832  1.0832
  0.7888  0.7888  0.5868  0.5868  0.7487  0.5215  0.5215  0.6442  0.6442  0.6032
  0.2221  0.5617  0.4598  0.4598  0.4098  0.4098  0.2958  0.3130  0.3130  0.3571
  0.3571  0.4087  0.4087  0.4679  0.4167  0.4167

  free energy =  -0.143523418193E+04  energy without entropy=  -0.143526527369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1230(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0698
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2666: real time    2.2668
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3300: real time    2.3633

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2106785E-04  (-0.6155237E-04)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7030292 magnetization 

  free energy =  -0.143523420300E+04  energy without entropy=  -0.143526522909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0630: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17108.53333-17212.08377-17098.51719   -67.25281  -387.87153  -412.06408
  Hartree  2599.64261  2602.10501  2602.50970  -111.27388  -295.33079  -347.27577
  E(xc)   -3992.13846 -3987.92353 -3989.27611    -0.39261    -0.13494    -6.36576
  Local    2220.21485  2314.85282  2198.63149   180.26359   675.92520   768.73773
  n-local -2684.83649 -2684.83649 -2684.83649     0.00000     0.00000     0.00000
  augment  1409.52638  1409.52638  1409.52638     0.00000     0.00000     0.00000
  Kinetic 10502.84932 10495.92700 10511.19262     5.81951    -3.31682     2.81236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.90660   -38.06406   -26.40107     7.16381   -10.72888     5.84449
  in kB     -20.53404   -27.03912   -18.75422     5.08887    -7.62135     4.15168
  external pressure =      -22.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.47 kB
  Total+kin.    -2.518      -8.887       1.004       6.063      -8.487       7.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23420300 eV

  energy  without entropy=    -1435.26522909  energy(sigma->0) =    -1435.24454503
 
 d Force =-0.1355792E+00[-0.277E+00, 0.632E-02]  d Energy =-0.1360904E+00 0.511E-03
 d Force =-0.1569997E+01[-0.384E+01, 0.698E+00]  d Ewald  =-0.1570791E+01 0.794E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.234203  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.835516 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5499: real time    0.6731
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4622.62       4592.11

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5524: real time   15.9989


--------------------------------------- Iteration   1231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0876
    SETDIJ:  cpu time    0.0241: real time    0.0244
     EDDAV:  cpu time    3.7526: real time    3.7532
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9316

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1246649E+00  (-0.5069373E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7115811 magnetization 

  free energy =  -0.143510951698E+04  energy without entropy=  -0.143513279658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0765
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.5893: real time    3.5897
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0634
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7227: real time    3.7642

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9244254E-02  (-0.9948465E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7083693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.4342  2.1429  1.8332  1.8332  1.5673  1.5673  1.1991  1.1991  1.0871  1.0871
  0.9035  0.9035  0.6367  0.6367  0.7217  0.6279  0.6279  0.5868  0.5868  0.6265
  0.6265  0.5742  0.2159  0.4426  0.4426  0.4697  0.4697  0.4013  0.4013  0.3563
  0.3563  0.2946  0.3129  0.3129  0.4620  0.3406  0.4050  0.4050

  free energy =  -0.143511876124E+04  energy without entropy=  -0.143514224492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0776
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4670: real time    3.4674
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6127: real time    3.6440

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3760987E-03  (-0.5567458E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7090510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.4448  2.1429  1.8699  1.8699  1.5154  1.5154  1.2097  1.2097  1.1315  1.1315
  0.8813  0.8813  0.7827  0.7827  0.6232  0.6232  0.7059  0.6258  0.6258  0.6439
  0.6439  0.4755  0.4755  0.4488  0.4488  0.2123  0.5074  0.4214  0.4214  0.2734
  0.3185  0.3185  0.3149  0.3547  0.3547  0.3972  0.3972  0.4168  0.4168

  free energy =  -0.143511913733E+04  energy without entropy=  -0.143514258971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1231(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0885
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2153: real time    2.2155
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2779: real time    2.3319

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2049884E-04  (-0.5687744E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7090510 magnetization 

  free energy =  -0.143511915783E+04  energy without entropy=  -0.143514267766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5561: real time    0.5562
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.18723-17211.99984-17098.57287   -69.85015  -378.16893  -393.40275
  Hartree  2602.90845  2598.96898  2603.60125  -112.94356  -290.63400  -335.78647
  E(xc)   -3992.16276 -3988.30199 -3989.19423    -0.34392    -0.11851    -6.39278
  Local    2215.67362  2318.72348  2198.27421   184.58270   662.00255   739.19390
  n-local -2685.31603 -2685.31603 -2685.31603     0.00000     0.00000     0.00000
  augment  1409.48006  1409.48006  1409.48006     0.00000     0.00000     0.00000
  Kinetic 10503.98849 10496.79871 10510.84652     5.32932    -3.02225     2.53703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.24688   -37.27812   -26.51257     6.77439    -9.94113     6.14893
  in kB     -20.06540   -26.48082   -18.83342     4.81224    -7.06177     4.36794
  external pressure =      -21.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.15 kB
  Total+kin.    -2.178      -7.983       0.720       5.608      -7.951       7.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.11915783 eV

  energy  without entropy=    -1435.14267766  energy(sigma->0) =    -1435.12699778
 
 d Force =-0.1143946E+00[-0.255E+00, 0.262E-01]  d Energy =-0.1150452E+00 0.651E-03
 d Force =-0.1373401E+01[-0.364E+01, 0.890E+00]  d Ewald  =-0.1374367E+01 0.966E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.119158  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.720470 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5398: real time    0.6315
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4624.03       4589.30

    ORTHCH:  cpu time    0.2530: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4540: real time   15.7948


--------------------------------------- Iteration   1232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1025
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6809: real time    3.6812
       DOS:  cpu time    0.0022: real time    0.0041
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8122: real time    3.8766

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9954935E-01  (-0.5497334E-02)
 number of electron     896.0000242 magnetization 
 augmentation part      199.7172969 magnetization 

  free energy =  -0.143501958799E+04  energy without entropy=  -0.143503235181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0615: real time    0.1154
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6229: real time    3.6232
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7797: real time    3.8343

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9581629E-02  (-0.1029506E-01)
 number of electron     896.0000242 magnetization 
 augmentation part      199.7156814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.3239  2.0300  2.0300  1.3710  1.3710  1.2137  1.2137  1.1976  0.9905  0.9905
  0.8969  0.8969  0.6052  0.6052  0.6478  0.6478  0.6529  0.6529  0.4453  0.4453
  0.5349  0.5349  0.2229  0.4438  0.4438  0.3233  0.3233  0.3171  0.3171  0.3158
  0.3851  0.3851  0.4384  0.4384  0.3891  0.3891

  free energy =  -0.143502916961E+04  energy without entropy=  -0.143504209252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0741
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4859: real time    3.4864
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6316: real time    3.6590

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3955826E-03  (-0.5641042E-03)
 number of electron     896.0000242 magnetization 
 augmentation part      199.7151563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.3499  2.0669  1.9874  1.3947  1.3947  1.3030  1.1857  1.1857  0.9972  0.9972
  0.9239  0.9239  0.6940  0.6940  0.5565  0.5565  0.6624  0.6624  0.1766  0.4725
  0.4725  0.4743  0.4743  0.4463  0.4463  0.4679  0.4679  0.3091  0.3091  0.2917
  0.3798  0.3798  0.3321  0.3321  0.4237  0.4237  0.3960

  free energy =  -0.143502956520E+04  energy without entropy=  -0.143504237106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1232(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0764
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2812: real time    2.2814
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3458: real time    2.3827

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3646166E-04  (-0.5738384E-04)
 number of electron     896.0000242 magnetization 
 augmentation part      199.7151563 magnetization 

  free energy =  -0.143502960166E+04  energy without entropy=  -0.143504247485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0361: real time    0.0362
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.21426-17211.64187-17098.75145   -73.29678  -368.40386  -373.68718
  Hartree  2605.85072  2595.47558  2604.96211  -114.86939  -285.98310  -323.33917
  E(xc)   -3992.17329 -3988.68860 -3989.11488    -0.26472    -0.10238    -6.39011
  Local    2211.76170  2322.64798  2197.73344   189.93689   648.07303   707.64235
  n-local -2685.82917 -2685.82917 -2685.82917     0.00000     0.00000     0.00000
  augment  1409.44179  1409.44179  1409.44179     0.00000     0.00000     0.00000
  Kinetic 10505.11804 10497.74017 10510.48846     4.81126    -2.76695     2.13065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.67595   -36.48559   -26.70117     6.31726    -9.18325     6.35655
  in kB     -19.65984   -25.91784   -18.96739     4.48752    -6.52340     4.51543
  external pressure =      -21.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.86 kB
  Total+kin.    -1.884      -7.074       0.370       5.106      -7.435       7.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02960166 eV

  energy  without entropy=    -1435.04247485  energy(sigma->0) =    -1435.03389272
 
 d Force =-0.8899707E-01[-0.229E+00, 0.511E-01]  d Energy =-0.8955617E-01 0.559E-03
 d Force =-0.1151407E+01[-0.341E+01, 0.110E+01]  d Ewald  =-0.1152509E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1495


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.029602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.630914 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5425: real time    0.7236
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4627.41       4587.05

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5512: real time   16.0366


--------------------------------------- Iteration   1233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0724
    SETDIJ:  cpu time    0.0241: real time    0.0241
     EDDAV:  cpu time    3.7336: real time    3.7339
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.8964

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6962637E-01  (-0.5391819E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7234644 magnetization 

  free energy =  -0.143495993883E+04  energy without entropy=  -0.143495964973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0842
    SETDIJ:  cpu time    0.0254: real time    0.0288
     EDDAV:  cpu time    3.6463: real time    3.6466
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7910: real time    3.8511

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9447565E-02  (-0.1010676E-01)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7218753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.3361  2.1083  1.9462  1.4124  1.4124  1.3063  1.3063  1.2050  1.0923  1.0923
  0.9053  0.9053  0.6533  0.6533  0.7231  0.7231  0.7208  0.7208  0.5446  0.5446
  0.1999  0.4154  0.4154  0.4902  0.4902  0.3122  0.3122  0.4645  0.4645  0.4273
  0.4273  0.3911  0.3911  0.3063  0.4209  0.4209  0.3285  0.3542  0.3542

  free energy =  -0.143496938640E+04  energy without entropy=  -0.143496894616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1178
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4989: real time    3.4997
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6276: real time    3.6888

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4100833E-03  (-0.5460646E-03)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7210745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  2.2483  1.9692  1.9692  1.2338  1.2338  1.3247  1.2854  1.0038  1.0038  0.9106
  0.9106  0.9073  0.7879  0.5514  0.5514  0.6843  0.6843  0.6695  0.4501  0.4501
  0.2243  0.4404  0.4404  0.5123  0.2927  0.2927  0.3562  0.3562  0.4046  0.4046
  0.4471  0.4079  0.3759  0.3451  0.3530

  free energy =  -0.143496979648E+04  energy without entropy=  -0.143496944291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1233(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0787
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2637: real time    2.2640
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3361: real time    2.3708

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3908513E-04  (-0.5818987E-04)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7210745 magnetization 

  free energy =  -0.143496983557E+04  energy without entropy=  -0.143496945503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.46809-17211.17400-17099.06104   -77.49100  -358.62603  -353.11345
  Hartree  2608.93815  2591.95656  2606.47109  -117.02957  -281.42242  -310.26899
  E(xc)   -3992.17251 -3989.07269 -3989.03959    -0.15608    -0.09278    -6.35558
  Local    2207.92348  2326.51330  2197.20412   196.18736   634.21559   674.60221
  n-local -2686.36650 -2686.36650 -2686.36650     0.00000     0.00000     0.00000
  augment  1409.41457  1409.41457  1409.41457     0.00000     0.00000     0.00000
  Kinetic 10506.18709 10498.67874 10510.10674     4.26929    -2.53071     1.60903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.17529   -35.68151   -26.90209     5.78000    -8.45635     6.47323
  in kB     -19.30419   -25.34665   -19.11012     4.10587    -6.00703     4.59831
  external pressure =      -21.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.60 kB
  Total+kin.    -1.622      -6.165       0.001       4.555      -6.941       7.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.96983557 eV

  energy  without entropy=    -1434.96945503  energy(sigma->0) =    -1434.96970872
 
 d Force =-0.5946760E-01[-0.198E+00, 0.790E-01]  d Energy =-0.5976609E-01 0.298E-03
 d Force =-0.9030367E+00[-0.315E+01, 0.134E+01]  d Ewald  =-0.9042595E+00 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1581


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.969836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.571148 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5410: real time    0.6222
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4623.47       4586.91

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5828: real time   16.0195


--------------------------------------- Iteration   1234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1450
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7753: real time    3.7756
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9025: real time    4.0099

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3715701E-01  (-0.6058652E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7295213 magnetization 

  free energy =  -0.143493263947E+04  energy without entropy=  -0.143491757244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0828
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6440: real time    3.6443
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    3.8205

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9951943E-02  (-0.1062117E-01)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7281501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.2254  1.9898  1.9269  1.4623  1.3521  1.3521  1.0759  1.0759  1.1031  0.9830
  0.9830  0.8959  0.8959  0.5671  0.5671  0.7073  0.7073  0.5195  0.5195  0.4584
  0.4584  0.5591  0.5591  0.2698  0.2698  0.4814  0.4814  0.4078  0.4078  0.2910
  0.3507  0.3507  0.3964  0.3882  0.3320  0.3418  0.3555

  free energy =  -0.143494259142E+04  energy without entropy=  -0.143492741547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1041
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4984: real time    3.4988
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6300: real time    3.6985

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4878883E-03  (-0.5979784E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7267815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.2258  1.9846  1.9333  1.4827  1.3694  1.3694  1.0921  1.0921  1.1197  0.9821
  0.9821  0.9062  0.9062  0.6535  0.6535  0.7333  0.7333  0.4971  0.4971  0.4649
  0.4649  0.5689  0.5689  0.4035  0.4035  0.2785  0.2785  0.4649  0.4649  0.2842
  0.3394  0.3394  0.4095  0.4095  0.3328  0.3437  0.3561  0.3819

  free energy =  -0.143494307930E+04  energy without entropy=  -0.143492811416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1234(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0856
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2536: real time    2.2538
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3177: real time    2.3679

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4493444E-04  (-0.6254300E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7267815 magnetization 

  free energy =  -0.143494312424E+04  energy without entropy=  -0.143492812707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17104.80502-17210.75481-17099.51286   -82.31549  -348.86858  -331.87702
  Hartree  2611.80920  2587.89850  2608.09621  -119.34196  -276.83028  -296.39945
  E(xc)   -3992.16481 -3989.44572 -3988.96510    -0.02291    -0.09006    -6.28897
  Local    2204.29379  2330.85557  2196.66076   203.13689   620.31213   640.04949
  n-local -2686.89341 -2686.89341 -2686.89341     0.00000     0.00000     0.00000
  augment  1409.38067  1409.38067  1409.38067     0.00000     0.00000     0.00000
  Kinetic 10507.20367 10499.62402 10509.71492     3.73997    -2.29291     0.99292
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.80739   -34.96666   -27.15029     5.19649    -7.76971     6.47697
  in kB     -19.04285   -24.83885   -19.28643     3.69137    -5.51927     4.60097
  external pressure =      -21.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.39 kB
  Total+kin.    -1.432      -5.333      -0.404       3.984      -6.472       7.592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.94312424 eV

  energy  without entropy=    -1434.92812707  energy(sigma->0) =    -1434.93812518
 
 d Force =-0.2634681E-01[-0.164E+00, 0.112E+00]  d Energy =-0.2671133E-01 0.365E-03
 d Force =-0.6290334E+00[-0.286E+01, 0.160E+01]  d Ewald  =-0.6303267E+00 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1911


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.943124  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.544437 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5435: real time    0.6621
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4621.08       4589.30

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6015: real time   16.1630


--------------------------------------- Iteration   1235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0771
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8236: real time    3.8239
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9540: real time    3.9903

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4224545E-02  (-0.6988829E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7358783 magnetization 

  free energy =  -0.143493885476E+04  energy without entropy=  -0.143490879152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6425: real time    3.6428
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7800: real time    3.8071

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1175817E-01  (-0.1239453E-01)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7313428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.1819  2.0107  1.6355  1.6355  1.4451  1.2829  1.2829  1.0391  1.0391  0.8161
  0.8161  0.8272  0.8272  0.7148  0.7148  0.5759  0.5759  0.5040  0.5040  0.2118
  0.3838  0.3838  0.5005  0.5005  0.4126  0.4126  0.4329  0.4329  0.4400  0.2907
  0.2989  0.3223  0.3795  0.3795  0.3468

  free energy =  -0.143495061293E+04  energy without entropy=  -0.143492085314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0831
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4872: real time    3.4876
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6147: real time    3.6646

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5605965E-03  (-0.7150807E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7332672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  2.1817  2.0104  1.6305  1.6305  1.5704  1.2845  1.2845  1.0447  1.0447  0.8396
  0.8396  0.8296  0.8296  0.6115  0.6115  0.6707  0.6707  0.5106  0.5106  0.3860
  0.3860  0.2446  0.4479  0.4479  0.5194  0.5194  0.2900  0.2900  0.3941  0.3941
  0.4364  0.4364  0.3237  0.3369  0.3764  0.3764

  free energy =  -0.143495117352E+04  energy without entropy=  -0.143492106737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1235(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4326: real time    2.4329
       DOS:  cpu time    0.0019: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.4963: real time    2.5333

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2884657E-04  (-0.8488005E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7332672 magnetization 

  free energy =  -0.143495120237E+04  energy without entropy=  -0.143492122362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5517: real time    0.5519
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17104.09070-17210.52805-17100.12107   -87.64002  -339.15165  -310.17051
  Hartree  2614.72842  2583.58966  2610.12496  -121.95798  -272.75206  -281.92215
  E(xc)   -3992.14657 -3989.79681 -3988.88813     0.12851    -0.09160    -6.18970
  Local    2200.58630  2335.61742  2195.91781   210.80538   607.02287   604.40837
  n-local -2687.38205 -2687.38205 -2687.38205     0.00000     0.00000     0.00000
  augment  1409.36049  1409.36049  1409.36049     0.00000     0.00000     0.00000
  Kinetic 10508.12565 10500.51921 10509.30466     3.26231    -2.07161     0.28532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.44995   -34.25160   -27.31479     4.59821    -7.04406     6.41134
  in kB     -18.78894   -24.33091   -19.40329     3.26637    -5.00381     4.55435
  external pressure =      -20.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.17 kB
  Total+kin.    -1.227      -4.524      -0.749       3.418      -5.969       7.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95120237 eV

  energy  without entropy=    -1434.92122362  energy(sigma->0) =    -1434.94120945
 
 d Force = 0.8560288E-02[-0.129E+00, 0.146E+00]  d Energy = 0.8078133E-02 0.482E-03
 d Force =-0.3314154E+00[-0.255E+01, 0.189E+01]  d Ewald  =-0.3327472E+00 0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.951202  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.552515 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5496: real time    0.6092
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4625.86       4594.22

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.8069: real time   16.1038


--------------------------------------- Iteration   1236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7901: real time    3.7905
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9203: real time    3.9463

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3224148E-01  (-0.6746162E-02)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7410034 magnetization 

  free energy =  -0.143498341501E+04  energy without entropy=  -0.143493988729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6094: real time    3.6098
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0631
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7389: real time    3.7795

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1077151E-01  (-0.1156565E-01)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7341860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  2.1962  1.9915  1.6104  1.6104  1.6089  1.2880  1.2880  1.1240  1.1240  1.0106
  1.0106  0.6786  0.6786  0.7772  0.7772  0.7785  0.1913  0.5702  0.5702  0.5952
  0.5952  0.4958  0.4958  0.3999  0.3999  0.2625  0.5055  0.3717  0.3717  0.4317
  0.4317  0.3090  0.3235  0.3560  0.3992  0.3992  0.3907  0.3907

  free energy =  -0.143499418652E+04  energy without entropy=  -0.143495042769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.0858
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4837: real time    3.4840
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6336: real time    3.6632

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5173669E-03  (-0.6660227E-03)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7369528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.1962  2.0390  1.6713  1.6713  1.5788  1.4237  1.2796  1.2160  1.2160  1.0386
  1.0386  0.6787  0.6787  0.7639  0.7639  0.6484  0.6484  0.7114  0.5107  0.5107
  0.6002  0.6002  0.2030  0.3834  0.3834  0.4470  0.4470  0.2630  0.4961  0.4961
  0.3666  0.3666  0.3099  0.3245  0.4031  0.4031  0.3597  0.3792  0.3792

  free energy =  -0.143499470389E+04  energy without entropy=  -0.143495099302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1236(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0855
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4315: real time    2.4318
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4946: real time    2.5443

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3474113E-04  (-0.8853346E-04)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7369528 magnetization 

  free energy =  -0.143499473863E+04  energy without entropy=  -0.143495072608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5539: real time    0.5542
    STRESS:  cpu time    0.1984: real time    0.1985
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.20941-17210.61353-17100.90021   -93.32776  -329.48509  -288.18399
  Hartree  2617.47246  2579.01237  2612.18723  -124.55861  -268.63592  -267.01449
  E(xc)   -3992.13189 -3990.13880 -3988.82564     0.29072    -0.09824    -6.05641
  Local    2196.76792  2340.75207  2195.20085   218.68265   593.73690   568.03107
  n-local -2687.78119 -2687.78119 -2687.78119     0.00000     0.00000     0.00000
  augment  1409.31298  1409.31298  1409.31298     0.00000     0.00000     0.00000
  Kinetic 10508.91409 10501.31014 10508.86912     2.85503    -1.85359    -0.50090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.28652   -33.77745   -27.56834     3.94202    -6.33595     6.27528
  in kB     -18.67284   -23.99409   -19.58339     2.80025    -4.50079     4.45770
  external pressure =      -20.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.07 kB
  Total+kin.    -1.135      -3.915      -1.152       2.830      -5.472       7.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99473863 eV

  energy  without entropy=    -1434.95072608  energy(sigma->0) =    -1434.98006778
 
 d Force = 0.4365471E-01[-0.941E-01, 0.181E+00]  d Energy = 0.4353625E-01 0.118E-03
 d Force =-0.1557901E-01[-0.222E+01, 0.219E+01]  d Ewald  =-0.1690617E-01 0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1369


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.994739  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.596051 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5294: real time    0.6040
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4620.94       4595.77

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7210: real time   16.0935


--------------------------------------- Iteration   1237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0849
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.8185: real time    3.8188
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9459: real time    3.9934

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6602411E-01  (-0.6628708E-02)
 number of electron     896.0000505 magnetization 
 augmentation part      199.7402567 magnetization 

  free energy =  -0.143506072799E+04  energy without entropy=  -0.143500379890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0650: real time    0.1018
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6512: real time    3.6515
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8474

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1092577E-01  (-0.1160591E-01)
 number of electron     896.0000504 magnetization 
 augmentation part      199.7394923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.2978  1.9334  1.7668  1.7668  1.4721  1.4721  1.1012  1.1012  1.0260  1.0260
  1.0427  0.7032  0.7032  0.7466  0.7466  0.6646  0.6646  0.4924  0.4924  0.5727
  0.5727  0.2107  0.3686  0.3686  0.2588  0.4090  0.4090  0.4565  0.3638  0.3638
  0.3313  0.3313  0.4033  0.4033  0.3420  0.3620

  free energy =  -0.143507165376E+04  energy without entropy=  -0.143501590608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0767
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6037: real time    3.6040
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0074: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time    3.7313: real time    3.7770

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4689987E-03  (-0.6722788E-03)
 number of electron     896.0000505 magnetization 
 augmentation part      199.7386186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.2983  1.9175  1.7484  1.7484  1.4394  1.4394  1.2257  1.0916  1.0916  1.0505
  1.0505  0.7261  0.7261  0.7356  0.7356  0.5438  0.5438  0.6198  0.6198  0.6175
  0.2123  0.5143  0.5143  0.2441  0.3717  0.3717  0.4252  0.4252  0.3443  0.3443
  0.3214  0.3214  0.3901  0.3901  0.4070  0.3738  0.3530

  free energy =  -0.143507212276E+04  energy without entropy=  -0.143501593570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1237(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0913
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3065: real time    2.3068
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3881: real time    2.4255

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3116600E-04  (-0.7212906E-04)
 number of electron     896.0000505 magnetization 
 augmentation part      199.7386186 magnetization 

  free energy =  -0.143507215393E+04  energy without entropy=  -0.143501620305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0417
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.06848-17211.10109-17101.86538   -99.24026  -319.86675  -266.10206
  Hartree  2620.44412  2574.30947  2614.08360  -127.42489  -264.67923  -251.97277
  E(xc)   -3992.10912 -3990.45421 -3988.76347     0.45942    -0.11095    -5.89577
  Local    2192.41140  2346.24617  2194.81087   226.96974   580.67748   531.36847
  n-local -2688.10031 -2688.10031 -2688.10031     0.00000     0.00000     0.00000
  augment  1409.25863  1409.25863  1409.25863     0.00000     0.00000     0.00000
  Kinetic 10509.60211 10502.02233 10508.44467     2.53216    -1.62069    -1.31179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.19314   -33.45050   -27.76288     3.29616    -5.60014     6.08608
  in kB     -18.60651   -23.76184   -19.72159     2.34146    -3.97810     4.32330
  external pressure =      -20.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.01 kB
  Total+kin.    -1.069      -3.444      -1.504       2.274      -4.946       7.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.07215393 eV

  energy  without entropy=    -1435.01620305  energy(sigma->0) =    -1435.05350363
 
 d Force = 0.7756532E-01[-0.603E-01, 0.215E+00]  d Energy = 0.7741530E-01 0.150E-03
 d Force = 0.3130556E+00[-0.188E+01, 0.250E+01]  d Ewald  = 0.3117421E+00 0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1267


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.072154  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.673467 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5285: real time    0.6408
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4621.78       4594.78

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.8133: real time   16.2185


--------------------------------------- Iteration   1238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0918
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8154: real time    3.8157
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9441: real time    3.9976

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9764603E-01  (-0.6221071E-02)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7434924 magnetization 

  free energy =  -0.143516976879E+04  energy without entropy=  -0.143510551613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0730
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5843: real time    3.5846
       DOS:  cpu time    0.0025: real time    0.0027
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7244: real time    3.7539

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1029118E-01  (-0.1103165E-01)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7414778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.3178  1.8591  1.8591  1.9052  1.4609  1.4609  1.1506  1.1506  1.0314  1.0314
  1.0027  1.0027  0.9588  0.7314  0.7314  0.5346  0.5346  0.6381  0.6381  0.5767
  0.5767  0.2123  0.4491  0.4491  0.4248  0.4248  0.2423  0.3484  0.3484  0.2621
  0.4234  0.4234  0.3391  0.3391  0.3601  0.3601  0.4037  0.4037  0.4062

  free energy =  -0.143518005998E+04  energy without entropy=  -0.143511528014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0713
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4964: real time    3.4969
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6231: real time    3.6629

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4613200E-03  (-0.6108844E-03)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7408636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.1474  1.9864  1.8062  1.8062  1.5068  1.2332  1.2332  1.0811  1.0811  0.8708
  0.8708  0.8031  0.8031  0.7517  0.7517  0.5227  0.5227  0.4489  0.4489  0.5008
  0.5008  0.3915  0.3915  0.2286  0.3111  0.3111  0.2596  0.4226  0.4226  0.4408
  0.3391  0.3391  0.3607  0.3607  0.4063

  free energy =  -0.143518052130E+04  energy without entropy=  -0.143511554588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1238(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3005: real time    2.3007
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3716: real time    2.3974

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3467155E-04  (-0.6389360E-04)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7408636 magnetization 

  free energy =  -0.143518055597E+04  energy without entropy=  -0.143511557148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5565: real time    0.5580
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.60385-17212.04127-17103.03450  -105.24309  -310.28871  -244.10517
  Hartree  2623.07996  2569.46120  2615.86603  -130.06330  -260.94695  -236.64767
  E(xc)   -3992.08035 -3990.73502 -3988.70046     0.62675    -0.12484    -5.70655
  Local    2187.99855  2352.17003  2194.68752   235.01597   567.93055   494.44444
  n-local -2688.33311 -2688.33311 -2688.33311     0.00000     0.00000     0.00000
  augment  1409.20819  1409.20819  1409.20819     0.00000     0.00000     0.00000
  Kinetic 10510.15536 10502.59979 10508.01153     2.30384    -1.41510    -2.13840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.20674   -33.30168   -27.92629     2.64017    -4.84505     5.84664
  in kB     -18.61617   -23.65612   -19.83767     1.87547    -3.44172     4.15321
  external pressure =      -20.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.00 kB
  Total+kin.    -1.054      -3.139      -1.822       1.735      -4.394       6.929


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18055597 eV

  energy  without entropy=    -1435.11557148  energy(sigma->0) =    -1435.15889447
 
 d Force = 0.1087479E+00[-0.302E-01, 0.248E+00]  d Energy = 0.1084020E+00 0.346E-03
 d Force = 0.6460439E+00[-0.153E+01, 0.282E+01]  d Ewald  = 0.6447584E+00 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.180556  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.781869 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5319: real time    0.6188
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4618.83       4596.19

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6010: real time   15.9487


--------------------------------------- Iteration   1239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1056
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8327: real time    3.8331
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9585: real time    4.0275

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1240484E+00  (-0.6550458E-02)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7422184 magnetization 

  free energy =  -0.143530456966E+04  energy without entropy=  -0.143523301018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0705
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6068: real time    3.6071
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7476: real time    3.7731

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1061645E-01  (-0.1123460E-01)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7415935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1709  1.8377  1.8377  1.8736  1.5886  1.2750  1.2750  1.1888  1.0945  1.0945
  0.5894  0.5894  0.7925  0.7925  0.8001  0.7676  0.7676  0.5190  0.5190  0.4168
  0.4168  0.4956  0.4956  0.2327  0.2724  0.2724  0.4754  0.3991  0.3991  0.4140
  0.4140  0.3084  0.3415  0.3415  0.3749  0.3749  0.3798

  free energy =  -0.143531518612E+04  energy without entropy=  -0.143524356136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0653
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4922: real time    3.4925
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6294: real time    3.6526

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3985082E-03  (-0.6085323E-03)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7415741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  2.2050  1.8734  1.8734  1.8446  1.5956  1.2825  1.2825  1.2433  1.1108  1.1108
  0.6935  0.6935  0.8044  0.8044  0.7568  0.7568  0.5266  0.5266  0.7338  0.4532
  0.4532  0.4079  0.4079  0.4815  0.4815  0.2362  0.2644  0.2644  0.3308  0.3308
  0.4026  0.4026  0.4333  0.4333  0.3576  0.3576  0.3555  0.3679

  free energy =  -0.143531558463E+04  energy without entropy=  -0.143524440409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1239(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0668
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3337: real time    2.3340
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4058: real time    2.4293

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2864772E-04  (-0.6516766E-04)
 number of electron     896.0000425 magnetization 
 augmentation part      199.7415741 magnetization 

  free energy =  -0.143531561327E+04  energy without entropy=  -0.143524432826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5529: real time    0.5531
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.78677-17213.44304-17104.42787  -111.21075  -300.74190  -222.36581
  Hartree  2625.63029  2564.09204  2617.72376  -132.82029  -257.31434  -221.13248
  E(xc)   -3992.04083 -3990.98063 -3988.63478     0.78886    -0.14041    -5.49487
  Local    2183.27867  2358.91103  2194.64418   243.09676   555.37178   457.48178
  n-local -2688.42164 -2688.42164 -2688.42164     0.00000     0.00000     0.00000
  augment  1409.17677  1409.17677  1409.17677     0.00000     0.00000     0.00000
  Kinetic 10510.53969 10503.03807 10507.58201     2.15583    -1.22869    -2.92618
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.25529   -33.25888   -27.98904     2.01041    -4.05356     5.56243
  in kB     -18.65066   -23.62572   -19.88225     1.42811    -2.87948     3.95132
  external pressure =      -20.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.01 kB
  Total+kin.    -1.041      -2.950      -2.052       1.241      -3.804       6.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.31561327 eV

  energy  without entropy=    -1435.24432826  energy(sigma->0) =    -1435.29185160
 
 d Force = 0.1354314E+00[-0.481E-02, 0.276E+00]  d Energy = 0.1350573E+00 0.374E-03
 d Force = 0.9791385E+00[-0.118E+01, 0.314E+01]  d Ewald  = 0.9779022E+00 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1221


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.315613  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.916926 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5328: real time    0.6177
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4621.92       4596.75

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6883: real time   16.0450


--------------------------------------- Iteration   1240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0810
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8077: real time    3.8082
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    3.9329: real time    3.9799

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1466121E+00  (-0.6125270E-02)
 number of electron     896.0000296 magnetization 
 augmentation part      199.7444043 magnetization 

  free energy =  -0.143546219677E+04  energy without entropy=  -0.143538670843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0670
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6341: real time    3.6346
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7704: real time    3.7949

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9971475E-02  (-0.1064822E-01)
 number of electron     896.0000296 magnetization 
 augmentation part      199.7409806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.3010  2.0143  2.0143  1.6627  1.4393  1.4393  1.1554  1.1554  0.9561  0.9561
  0.6691  0.6691  0.8139  0.7646  0.7646  0.6654  0.4289  0.4289  0.4872  0.4872
  0.2614  0.2614  0.2630  0.2779  0.3620  0.3620  0.3880  0.3880  0.3367  0.3367
  0.4614  0.4614  0.4596  0.4155  0.3724

  free energy =  -0.143547216825E+04  energy without entropy=  -0.143539631513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0851
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4687: real time    3.4691
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5977: real time    3.6482

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4448433E-03  (-0.5759882E-03)
 number of electron     896.0000296 magnetization 
 augmentation part      199.7419318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.3162  2.0235  2.0235  1.6648  1.4241  1.4241  1.1647  1.1647  1.0101  1.0101
  0.9865  0.6724  0.6724  0.7176  0.7176  0.7394  0.5302  0.5302  0.4248  0.4248
  0.4544  0.4544  0.4695  0.4695  0.2585  0.2585  0.3810  0.3810  0.3663  0.3663
  0.2624  0.2889  0.3393  0.3393  0.3773  0.3773

  free energy =  -0.143547261309E+04  energy without entropy=  -0.143539714080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1240(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0780
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2311: real time    2.2316
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3049: real time    2.3381

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4016633E-04  (-0.5873946E-04)
 number of electron     896.0000296 magnetization 
 augmentation part      199.7419318 magnetization 

  free energy =  -0.143547265326E+04  energy without entropy=  -0.143539703285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5582: real time    0.5586
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.62372-17215.27458-17106.06486  -117.03110  -291.21979  -201.04719
  Hartree  2628.19598  2558.89148  2619.68488  -135.58540  -253.76850  -205.53368
  E(xc)   -3991.98272 -3991.17882 -3988.56140     0.94523    -0.15122    -5.26156
  Local    2178.22367  2365.84476  2194.71187   251.00917   543.00309   420.76420
  n-local -2688.38089 -2688.38089 -2688.38089     0.00000     0.00000     0.00000
  augment  1409.17864  1409.17864  1409.17864     0.00000     0.00000     0.00000
  Kinetic 10510.74947 10503.27604 10507.15139     2.06571    -1.07760    -3.65964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.27105   -33.27484   -27.91185     1.40361    -3.21403     5.26212
  in kB     -18.66186   -23.63706   -19.82741     0.99706    -2.28311     3.73799
  external pressure =      -20.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.00 kB
  Total+kin.    -0.984      -2.844      -2.166       0.791      -3.166       6.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.47265326 eV

  energy  without entropy=    -1435.39703285  energy(sigma->0) =    -1435.44744645
 
 d Force = 0.1572049E+00[ 0.160E-01, 0.298E+00]  d Energy = 0.1570400E+00 0.165E-03
 d Force = 0.1306076E+01[-0.839E+00, 0.345E+01]  d Ewald  = 0.1304889E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.472653  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.073966 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5340: real time    0.6099
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4619.95       4597.59

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5680: real time   15.9601


--------------------------------------- Iteration   1241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0660
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7967: real time    3.7971
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0029: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9222: real time    3.9519

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1624602E+00  (-0.7229874E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7425487 magnetization 

  free energy =  -0.143563507324E+04  energy without entropy=  -0.143555565170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6378: real time    3.6381
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7771: real time    3.7994

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1079082E-01  (-0.1141880E-01)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7418067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.3032  2.0228  2.0228  1.6202  1.6202  1.2318  1.2318  1.1553  1.1553  1.0316
  1.0316  0.7031  0.7031  0.7784  0.7026  0.7026  0.6359  0.6359  0.2478  0.2478
  0.4155  0.4155  0.5521  0.2728  0.2728  0.4620  0.4620  0.4681  0.4681  0.3720
  0.3720  0.3996  0.3996  0.3401  0.3401  0.3887  0.3887  0.3691

  free energy =  -0.143564586407E+04  energy without entropy=  -0.143556633569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4292: real time    3.4304
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5685: real time    3.5913

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4653662E-03  (-0.6072001E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7413826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.2732  2.0255  2.0255  1.6305  1.6305  1.2478  1.2478  1.1638  1.1638  0.9779
  0.9779  0.8573  0.8573  0.6923  0.6923  0.6850  0.6850  0.6710  0.4115  0.4115
  0.2654  0.2654  0.2518  0.2518  0.4890  0.4890  0.4254  0.4254  0.4918  0.4918
  0.3808  0.3808  0.3051  0.3412  0.3412  0.4575  0.3682  0.4113  0.4113

  free energy =  -0.143564632943E+04  energy without entropy=  -0.143556699306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1241(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0809
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3317: real time    2.3319
       DOS:  cpu time    0.0018: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.3957: real time    2.4432

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4217892E-04  (-0.6510656E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7413826 magnetization 

  free energy =  -0.143564637161E+04  energy without entropy=  -0.143556702877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5534: real time    0.5536
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.15573-17217.46181-17107.96495  -122.60978  -281.72311  -180.30288
  Hartree  2630.64783  2553.81523  2621.28807  -138.27762  -250.43009  -190.22496
  E(xc)   -3991.91131 -3991.33477 -3988.48471     1.08989    -0.16021    -5.01138
  Local    2172.97530  2372.89414  2195.33690   258.57531   530.92707   384.79989
  n-local -2688.19543 -2688.19543 -2688.19543     0.00000     0.00000     0.00000
  augment  1409.19475  1409.19475  1409.19475     0.00000     0.00000     0.00000
  Kinetic 10510.76633 10503.29082 10506.70143     2.02970    -0.93846    -4.29623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.30974   -33.42854   -27.75541     0.80749    -2.32481     4.96444
  in kB     -18.68934   -23.74624   -19.71628     0.57361    -1.65145     3.52653
  external pressure =      -20.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.00 kB
  Total+kin.    -0.925      -2.878      -2.204       0.373      -2.478       6.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64637161 eV

  energy  without entropy=    -1435.56702877  energy(sigma->0) =    -1435.61992400
 
 d Force = 0.1739866E+00[ 0.317E-01, 0.316E+00]  d Energy = 0.1737184E+00 0.268E-03
 d Force = 0.1620354E+01[-0.511E+00, 0.375E+01]  d Ewald  = 0.1619184E+01 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.646372  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.247684 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5216: real time    0.5884
    FEWALD:  cpu time    0.0077: real time    0.0086

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4618.55       4602.23

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   15.5867: real time   15.9011


--------------------------------------- Iteration   1242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0620
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8432: real time    3.8435
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9709: real time    3.9956

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1746564E+00  (-0.7988546E-02)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7432019 magnetization 

  free energy =  -0.143582098580E+04  energy without entropy=  -0.143573734687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0826
    SETDIJ:  cpu time    0.0249: real time    0.0254
     EDDAV:  cpu time    3.6368: real time    3.6372
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7733: real time    3.8154

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1111922E-01  (-0.1188753E-01)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7361592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  2.2381  1.9325  1.7926  1.7926  1.3042  1.3042  1.1868  1.1868  1.0323  1.0323
  0.7953  0.7953  0.8889  0.6165  0.6165  0.6674  0.4757  0.4757  0.5060  0.5060
  0.1898  0.2428  0.2428  0.4063  0.4063  0.4823  0.4444  0.4444  0.3070  0.3070
  0.3652  0.3652  0.3968  0.3968  0.3399  0.3733

  free energy =  -0.143583210502E+04  energy without entropy=  -0.143574850160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4354: real time    3.4357
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5700: real time    3.5980

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4684779E-03  (-0.6357356E-03)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7387595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7526
  2.0967  2.0967  1.8250  1.8250  1.2920  1.2920  1.2639  1.2639  1.0669  1.0669
  0.8517  0.8517  0.8587  0.5629  0.5629  0.6447  0.6447  0.6622  0.4153  0.4153
  0.2425  0.2425  0.4789  0.4789  0.2411  0.4006  0.4006  0.4762  0.4762  0.3057
  0.3057  0.3110  0.3790  0.3790  0.3972  0.3972  0.3733

  free energy =  -0.143583257350E+04  energy without entropy=  -0.143574891161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1242(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0821
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3487: real time    2.3532
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4255: real time    2.4628

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3880298E-04  (-0.7762254E-04)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7387595 magnetization 

  free energy =  -0.143583261230E+04  energy without entropy=  -0.143574897147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5595: real time    0.5608
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.45876-17219.89644-17110.14789  -127.87238  -272.26193  -160.27447
  Hartree  2632.84142  2548.80990  2622.60071  -140.93859  -247.15741  -174.90591
  E(xc)   -3991.83457 -3991.45940 -3988.42246     1.22435    -0.16220    -4.74614
  Local    2167.61396  2379.89519  2196.31272   265.82661   518.98678   349.38253
  n-local -2687.80611 -2687.80611 -2687.80611     0.00000     0.00000     0.00000
  augment  1409.17089  1409.17089  1409.17089     0.00000     0.00000     0.00000
  Kinetic 10510.60607 10503.09758 10506.27825     2.05247    -0.82939    -4.82080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.49857   -33.81988   -27.64537     0.29246    -1.42416     4.63520
  in kB     -18.82348   -24.02423   -19.63811     0.20775    -1.01167     3.29265
  external pressure =      -20.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.11 kB
  Total+kin.    -0.957      -3.120      -2.254       0.035      -1.766       5.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.83261230 eV

  energy  without entropy=    -1435.74897147  energy(sigma->0) =    -1435.80473203
 
 d Force = 0.1864689E+00[ 0.440E-01, 0.329E+00]  d Energy = 0.1862407E+00 0.228E-03
 d Force = 0.1922074E+01[-0.196E+00, 0.404E+01]  d Ewald  = 0.1920907E+01 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.832612  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.433925 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5279: real time    0.6345
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4619.25       4599.70

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6881: real time   16.0489


--------------------------------------- Iteration   1243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1176
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8426: real time    3.8430
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9703: real time    4.0505

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1831234E+00  (-0.7726590E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7316538 magnetization 

  free energy =  -0.143601569689E+04  energy without entropy=  -0.143592625630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0663
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5902: real time    3.5906
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7276: real time    3.7538

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1128558E-01  (-0.1200486E-01)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7318889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  2.2013  1.9518  1.8478  1.8478  1.4456  1.4456  1.2701  1.2701  1.1058  1.1058
  0.9412  0.8458  0.8458  0.8460  0.6937  0.6937  0.5748  0.5748  0.4867  0.4867
  0.5144  0.5144  0.2492  0.2492  0.2497  0.3968  0.3968  0.5007  0.4680  0.4680
  0.3125  0.3125  0.2900  0.4231  0.4231  0.3877  0.3877  0.3573  0.3707

  free energy =  -0.143602698247E+04  energy without entropy=  -0.143593800742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0754
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.5172: real time    3.5175
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6422: real time    3.6858

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4809902E-03  (-0.6804272E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7331098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  2.1226  2.1226  1.6025  1.6025  1.5402  1.2900  1.2900  1.1407  0.9115  0.9115
  0.8831  0.7625  0.7187  0.7187  0.5173  0.5173  0.5713  0.5713  0.4729  0.4729
  0.4997  0.4997  0.2528  0.2528  0.3709  0.3709  0.2862  0.2862  0.3201  0.3201
  0.3894  0.3894  0.4094  0.4094  0.3708

  free energy =  -0.143602746346E+04  energy without entropy=  -0.143593831538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1243(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0679
    SETDIJ:  cpu time    0.0243: real time    0.0249
     EDDAV:  cpu time    2.3613: real time    2.3616
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4288: real time    2.4565

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4212768E-04  (-0.7330593E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7331098 magnetization 

  free energy =  -0.143602750559E+04  energy without entropy=  -0.143593844925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.63623-17222.44175-17112.63213  -132.76419  -262.85872  -141.09220
  Hartree  2634.55880  2543.93858  2624.10766  -143.22624  -244.10031  -159.96135
  E(xc)   -3991.74608 -3991.55090 -3988.36519     1.33898    -0.15862    -4.46973
  Local    2162.59184  2386.80752  2197.28921   272.29844   507.35157   315.04160
  n-local -2687.28660 -2687.28660 -2687.28660     0.00000     0.00000     0.00000
  augment  1409.15285  1409.15285  1409.15285     0.00000     0.00000     0.00000
  Kinetic 10510.23329 10502.70512 10505.83348     2.16246    -0.75392    -5.21486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.76360   -34.30666   -27.53221    -0.19055    -0.51999     4.30347
  in kB     -19.01174   -24.37002   -19.55773    -0.13536    -0.36938     3.05700
  external pressure =      -20.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.26 kB
  Total+kin.    -1.031      -3.466      -2.280      -0.259      -1.037       5.569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02750559 eV

  energy  without entropy=    -1435.93844925  energy(sigma->0) =    -1435.99782014
 
 d Force = 0.1955829E+00[ 0.530E-01, 0.338E+00]  d Energy = 0.1948933E+00 0.690E-03
 d Force = 0.2208167E+01[ 0.103E+00, 0.431E+01]  d Ewald  = 0.2207020E+01 0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1144


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.027506  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.628818 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5383: real time    0.6124
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4620.38       4599.56

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7237: real time   16.0621


--------------------------------------- Iteration   1244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0744
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.8548: real time    3.8552
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9822: real time    4.0181

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1896983E+00  (-0.6442076E-02)
 number of electron     896.0000130 magnetization 
 augmentation part      199.7310706 magnetization 

  free energy =  -0.143621716175E+04  energy without entropy=  -0.143612342097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0769
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    3.5887: real time    3.5891
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7208: real time    3.7605

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1054579E-01  (-0.1127439E-01)
 number of electron     896.0000130 magnetization 
 augmentation part      199.7268749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.1312  2.1312  1.6468  1.6468  1.5516  1.2914  1.2914  1.3215  0.9754  0.9754
  0.9003  0.8111  0.8111  0.7261  0.7261  0.6908  0.5109  0.5109  0.5361  0.5361
  0.5458  0.2412  0.2412  0.4509  0.4509  0.3843  0.3843  0.2708  0.4588  0.3106
  0.3106  0.3419  0.3419  0.4110  0.4110  0.3763  0.3763

  free energy =  -0.143622770754E+04  energy without entropy=  -0.143613353821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4950: real time    3.4953
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6359: real time    3.6600

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4718098E-03  (-0.6693683E-03)
 number of electron     896.0000130 magnetization 
 augmentation part      199.7271908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.1506  2.1506  1.7071  1.7071  1.5466  1.3307  1.3307  1.0332  1.0332  1.0509
  0.8690  0.8690  0.9490  0.7521  0.7521  0.5600  0.5600  0.6893  0.5409  0.5409
  0.5468  0.2419  0.2419  0.2505  0.4311  0.4311  0.3816  0.3816  0.4323  0.4323
  0.4591  0.3405  0.3405  0.3135  0.3135  0.4096  0.3770  0.3770

  free energy =  -0.143622817935E+04  energy without entropy=  -0.143613392035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1244(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    2.4866: real time    2.4868
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5596: real time    2.5804

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.3614057E-04  (-0.8071362E-04)
 number of electron     896.0000130 magnetization 
 augmentation part      199.7271908 magnetization 

  free energy =  -0.143622821549E+04  energy without entropy=  -0.143613374792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5637: real time    0.5640
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.81562-17224.94402-17115.43046  -137.24945  -253.54950  -122.87136
  Hartree  2635.88229  2539.26797  2625.22396  -145.64518  -241.02107  -145.24775
  E(xc)   -3991.64122 -3991.60440 -3988.30751     1.43736    -0.14974    -4.18397
  Local    2157.96366  2393.39944  2198.79701   278.49265   495.75278   281.75058
  n-local -2686.60711 -2686.60711 -2686.60711     0.00000     0.00000     0.00000
  augment  1409.14103  1409.14103  1409.14103     0.00000     0.00000     0.00000
  Kinetic 10509.65887 10502.15697 10505.38690     2.37534    -0.68428    -5.47587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.04958   -34.82160   -27.42767    -0.58929     0.34819     3.97162
  in kB     -19.21489   -24.73581   -19.48347    -0.41860     0.24734     2.82127
  external pressure =      -21.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.42 kB
  Total+kin.    -1.113      -3.864      -2.290      -0.477      -0.318       5.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.22821549 eV

  energy  without entropy=    -1436.13374792  energy(sigma->0) =    -1436.19672630
 
 d Force = 0.2015144E+00[ 0.588E-01, 0.344E+00]  d Energy = 0.2007099E+00 0.805E-03
 d Force = 0.2481221E+01[ 0.389E+00, 0.457E+01]  d Ewald  = 0.2480077E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.228215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.829528 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5403: real time    0.6521
    FEWALD:  cpu time    0.0087: real time    0.0092

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4623.33       4600.27

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.8646: real time   16.1695


--------------------------------------- Iteration   1245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0810
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8479: real time    3.8483
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9749: real time    4.0192

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1940876E+00  (-0.5628822E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7232990 magnetization 

  free energy =  -0.143642226698E+04  energy without entropy=  -0.143632301712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0754
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6309: real time    3.6312
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.8013

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9994798E-02  (-0.1063122E-01)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7218713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7508
  2.3328  1.8506  1.7390  1.7390  1.2561  1.2561  1.2453  1.2453  0.9490  0.8550
  0.8550  0.7630  0.7630  0.5928  0.5928  0.6678  0.6678  0.4239  0.4239  0.5340
  0.5340  0.4163  0.4163  0.2544  0.2544  0.3607  0.3607  0.3018  0.3018  0.4075
  0.4075  0.3997  0.3997  0.3551  0.3551

  free energy =  -0.143643226178E+04  energy without entropy=  -0.143633331404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0810
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3890: real time    3.3893
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5268: real time    3.5646

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4596946E-03  (-0.5836129E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7214658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  2.3300  1.9083  1.7195  1.7195  1.3254  1.3254  1.2531  1.2531  0.9539  0.8127
  0.8127  0.8448  0.8448  0.7398  0.7398  0.4968  0.4968  0.6139  0.6139  0.3716
  0.3716  0.4757  0.4757  0.2695  0.2695  0.2822  0.2822  0.3684  0.3684  0.4581
  0.4053  0.4053  0.3967  0.3967  0.3554  0.3554

  free energy =  -0.143643272147E+04  energy without entropy=  -0.143633369758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1245(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0811
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2747: real time    2.2749
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3467: real time    2.3849

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3651034E-04  (-0.6650968E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7214658 magnetization 

  free energy =  -0.143643275798E+04  energy without entropy=  -0.143633384903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0402: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.14119-17227.24004-17118.55184  -141.31010  -244.38334  -105.71404
  Hartree  2636.91228  2534.84149  2625.94906  -147.67858  -237.84407  -131.16418
  E(xc)   -3991.51788 -3991.62916 -3988.25403     1.51601    -0.13238    -3.88918
  Local    2153.76465  2399.46083  2200.87783   283.83542   484.17246   250.03929
  n-local -2685.81985 -2685.81985 -2685.81985     0.00000     0.00000     0.00000
  augment  1409.13982  1409.13982  1409.13982     0.00000     0.00000     0.00000
  Kinetic 10508.85672 10501.49133 10504.95063     2.70746    -0.61906    -5.60919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.43695   -35.38707   -27.33986    -0.92980     1.19362     3.66269
  in kB     -19.49007   -25.13750   -19.42109    -0.66049     0.84790     2.60182
  external pressure =      -21.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.63 kB
  Total+kin.    -1.263      -4.325      -2.291      -0.641       0.399       5.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.43275798 eV

  energy  without entropy=    -1436.33384903  energy(sigma->0) =    -1436.39978833
 
 d Force = 0.2052389E+00[ 0.631E-01, 0.347E+00]  d Energy = 0.2045425E+00 0.696E-03
 d Force = 0.2744215E+01[ 0.665E+00, 0.482E+01]  d Ewald  = 0.2743077E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1193


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.432758  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.034071 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5306: real time    0.6133
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4624.03       4597.88

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5544: real time   15.8873


--------------------------------------- Iteration   1246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0809
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8232: real time    3.8236
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9492: real time    3.9934

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1969279E+00  (-0.6095641E-02)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7171660 magnetization 

  free energy =  -0.143662964940E+04  energy without entropy=  -0.143652782697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0642
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6216: real time    3.6220
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7592: real time    3.7801

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1008553E-01  (-0.1069466E-01)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7128125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  2.3347  2.0931  1.7283  1.7283  1.4418  1.4418  1.1863  1.1863  0.9917  0.9917
  0.8575  0.8575  0.8048  0.8048  0.6026  0.6026  0.7618  0.5760  0.5760  0.5921
  0.3800  0.3800  0.2589  0.2589  0.4726  0.4726  0.2572  0.3546  0.3546  0.4130
  0.4130  0.4525  0.4211  0.3989  0.3989  0.3238  0.3519  0.3519

  free energy =  -0.143663973493E+04  energy without entropy=  -0.143653805539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.5022: real time    3.5026
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6400: real time    3.6624

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4505811E-03  (-0.5796835E-03)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7146124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.3335  2.1288  1.6916  1.6916  1.4470  1.4470  1.3761  1.3761  0.9770  0.9770
  0.7072  0.7072  0.8584  0.8584  0.8187  0.8187  0.7056  0.5628  0.5628  0.5645
  0.2533  0.2670  0.2670  0.3741  0.3741  0.5025  0.5025  0.4122  0.4122  0.3562
  0.3562  0.4371  0.4371  0.4685  0.3206  0.3852  0.3852  0.3475  0.3475

  free energy =  -0.143664018551E+04  energy without entropy=  -0.143653812445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1246(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0815
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3138: real time    2.3141
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3757: real time    2.4226

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2202609E-04  (-0.6269529E-04)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7146124 magnetization 

  free energy =  -0.143664020754E+04  energy without entropy=  -0.143653817711E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.76880-17229.16701-17121.99853  -144.94003  -235.42205   -89.70639
  Hartree  2637.31416  2531.13813  2626.42860  -149.43348  -234.89422  -117.55044
  E(xc)   -3991.37166 -3991.61832 -3988.19712     1.57083    -0.10450    -3.58942
  Local    2150.52387  2404.40424  2203.39320   288.42198   473.01645   219.84472
  n-local -2684.94279 -2684.94279 -2684.94279     0.00000     0.00000     0.00000
  augment  1409.16720  1409.16720  1409.16720     0.00000     0.00000     0.00000
  Kinetic 10507.86984 10500.75255 10504.52461     3.18364    -0.55811    -5.62748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.83965   -35.89747   -27.25630    -1.19706     2.03756     3.37099
  in kB     -19.77612   -25.50006   -19.36174    -0.85034     1.44740     2.39461
  external pressure =      -21.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.82 kB
  Total+kin.    -1.424      -4.770      -2.273      -0.746       1.129       4.811


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.64020754 eV

  energy  without entropy=    -1436.53817711  energy(sigma->0) =    -1436.60619740
 
 d Force = 0.2080256E+00[ 0.668E-01, 0.349E+00]  d Energy = 0.2074496E+00 0.576E-03
 d Force = 0.3002404E+01[ 0.937E+00, 0.507E+01]  d Ewald  = 0.3001285E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.640208  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.241520 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5325: real time    0.6239
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4625.30       4596.33

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6898: real time   16.0238


--------------------------------------- Iteration   1247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1197
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7845: real time    3.7850
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9111: real time    3.9965

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1987724E+00  (-0.7095124E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7100349 magnetization 

  free energy =  -0.143683895792E+04  energy without entropy=  -0.143673592130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6305: real time    3.6308
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7653: real time    3.8034

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1065194E-01  (-0.1122861E-01)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7087611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.3042  1.9393  1.9219  1.9219  1.3767  1.3767  1.3246  1.3246  0.8515  0.8515
  0.9219  0.9219  0.8471  0.6766  0.6766  0.6527  0.4968  0.4968  0.5553  0.5553
  0.2153  0.3935  0.3935  0.4828  0.4177  0.4177  0.2973  0.2973  0.2875  0.2875
  0.3515  0.3515  0.3438  0.4288  0.4107  0.4107

  free energy =  -0.143684960986E+04  energy without entropy=  -0.143674662983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0654
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4302: real time    3.4305
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5690: real time    3.5906

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4779951E-03  (-0.5888230E-03)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7087873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.3029  1.9491  1.9491  1.8699  1.3856  1.3856  1.3517  1.3517  0.9406  0.9406
  0.8079  0.8079  0.8378  0.8378  0.8377  0.6705  0.5045  0.5045  0.5550  0.5550
  0.3970  0.3970  0.2284  0.4564  0.4564  0.3884  0.3884  0.4717  0.2900  0.2900
  0.3175  0.3175  0.3777  0.3777  0.4112  0.3630  0.3232

  free energy =  -0.143685008786E+04  energy without entropy=  -0.143674706384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1247(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0642
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3245: real time    2.3247
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3907: real time    2.4220

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4588857E-04  (-0.6231155E-04)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7087873 magnetization 

  free energy =  -0.143685013375E+04  energy without entropy=  -0.143674707519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.86004-17230.56768-17125.76155  -148.14309  -226.73914   -74.91893
  Hartree  2637.46616  2528.09849  2626.85345  -151.12435  -231.99583  -104.49734
  E(xc)   -3991.19753 -3991.57332 -3988.13358     1.60559    -0.06950    -3.28453
  Local    2148.13489  2408.25111  2206.22905   292.49057   462.13072   191.32241
  n-local -2683.96982 -2683.96982 -2683.96982     0.00000     0.00000     0.00000
  augment  1409.24039  1409.24039  1409.24039     0.00000     0.00000     0.00000
  Kinetic 10506.68566 10499.97030 10504.09611     3.78030    -0.47252    -5.53999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.13176   -36.18201   -27.07741    -1.39098     2.85373     3.08162
  in kB     -19.98363   -25.70219   -19.23466    -0.98809     2.02717     2.18905
  external pressure =      -21.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.92 kB
  Total+kin.    -1.509      -5.071      -2.167      -0.796       1.851       4.592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.85013375 eV

  energy  without entropy=    -1436.74707519  energy(sigma->0) =    -1436.81578089
 
 d Force = 0.2105681E+00[ 0.705E-01, 0.351E+00]  d Energy = 0.2099262E+00 0.642E-03
 d Force = 0.3256475E+01[ 0.120E+01, 0.531E+01]  d Ewald  = 0.3255380E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.850134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.451446 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5412: real time    0.5906
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4626.14       4592.67

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5929: real time   15.9039


--------------------------------------- Iteration   1248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7519: real time    3.7523
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8802: real time    3.9084

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2025855E+00  (-0.7052775E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7048931 magnetization 

  free energy =  -0.143705267336E+04  energy without entropy=  -0.143695027572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0657
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.6195: real time    3.6199
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7560: real time    3.7801

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1001986E-01  (-0.1070478E-01)
 number of electron     895.9999983 magnetization 
 augmentation part      199.6999929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.3025  2.0018  2.0018  1.6235  1.4439  1.4439  1.3898  1.3898  1.0315  1.0315
  0.8613  0.8613  0.8985  0.8985  0.8347  0.8347  0.5269  0.5269  0.6179  0.6179
  0.5140  0.5140  0.2269  0.3943  0.3943  0.2925  0.2925  0.3140  0.3140  0.3152
  0.4064  0.4064  0.4109  0.4109  0.4647  0.4647  0.3727  0.4080  0.4080

  free energy =  -0.143706269323E+04  energy without entropy=  -0.143696049384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0627
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4358: real time    3.4361
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5720: real time    3.5937

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4576938E-03  (-0.5894965E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7018772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2332  1.9347  1.9347  1.6134  1.6134  1.4194  1.1792  1.1792  1.0334  1.0334
  0.9318  0.9318  0.7739  0.7739  0.8103  0.5500  0.5500  0.5103  0.5103  0.4159
  0.4159  0.4486  0.4486  0.2713  0.2713  0.4868  0.3316  0.3316  0.3035  0.4056
  0.4056  0.4283  0.4283  0.3419  0.3624

  free energy =  -0.143706315092E+04  energy without entropy=  -0.143696092450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1248(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0812
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.4208: real time    2.4210
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4933: real time    2.5276

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1444668E-04  (-0.7333022E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7018772 magnetization 

  free energy =  -0.143706316537E+04  energy without entropy=  -0.143696103217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5546: real time    0.5548
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.57743-17231.29887-17129.81826  -150.93130  -218.41820   -61.40625
  Hartree  2636.40701  2525.65862  2627.05102  -152.57672  -229.22005   -92.25229
  E(xc)   -3991.01233 -3991.51539 -3988.07570     1.62246    -0.02810    -2.98081
  Local    2147.55910  2410.73233  2209.39065   295.90405   451.62077   164.79099
  n-local -2682.95092 -2682.95092 -2682.95092     0.00000     0.00000     0.00000
  augment  1409.29719  1409.29719  1409.29719     0.00000     0.00000     0.00000
  Kinetic 10505.30173 10499.14822 10503.66364     4.48621    -0.32491    -5.33174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.60712   -36.56030   -27.07386    -1.49530     3.62951     2.81990
  in kB     -20.32130   -25.97091   -19.23214    -1.06220     2.57825     2.00314
  external pressure =      -21.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.12 kB
  Total+kin.    -1.732      -5.452      -2.166      -0.784       2.555       4.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06316537 eV

  energy  without entropy=    -1436.96103217  energy(sigma->0) =    -1437.02912097
 
 d Force = 0.2132771E+00[ 0.743E-01, 0.352E+00]  d Energy = 0.2130316E+00 0.245E-03
 d Force = 0.3506117E+01[ 0.147E+01, 0.555E+01]  d Ewald  = 0.3505100E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1361


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.063165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.664478 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5358: real time    0.6743
    FEWALD:  cpu time    0.0087: real time    0.0095

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4627.69       4591.69

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6447: real time   16.0209


--------------------------------------- Iteration   1249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7645: real time    3.7648
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8909: real time    3.9290

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2057927E+00  (-0.7210018E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.6941646 magnetization 

  free energy =  -0.143726894365E+04  energy without entropy=  -0.143716971142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0919
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6215: real time    3.6218
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7687: real time    3.8079

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9902684E-02  (-0.1059209E-01)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6900410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.1111  1.9481  1.9481  1.7476  1.7476  1.3294  1.3294  1.2955  1.1292  1.1292
  0.9505  0.9505  0.7564  0.7564  0.7978  0.7047  0.5304  0.5304  0.5932  0.5932
  0.4746  0.4746  0.4409  0.4409  0.2654  0.4104  0.4104  0.4684  0.3101  0.3101
  0.4256  0.4256  0.3569  0.3569  0.3243  0.3441  0.3441

  free energy =  -0.143727884633E+04  energy without entropy=  -0.143717921767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0640
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.5421: real time    3.5424
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6798: real time    3.7044

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4478013E-03  (-0.6518437E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6918343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1290  1.9860  1.8154  1.8154  1.6193  1.6193  1.2636  1.2636  1.1665  1.1665
  0.9671  0.9671  0.8892  0.7266  0.7266  0.7181  0.7181  0.5455  0.5455  0.6023
  0.4676  0.4676  0.5286  0.2719  0.2719  0.3712  0.3712  0.4104  0.4104  0.3222
  0.3222  0.3407  0.3407  0.3868  0.3868  0.4146  0.4280  0.4280

  free energy =  -0.143727929413E+04  energy without entropy=  -0.143717983244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1249(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    2.4668: real time    2.4671
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5323: real time    2.5627

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2446792E-04  (-0.8852244E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6918343 magnetization 

  free energy =  -0.143727931860E+04  energy without entropy=  -0.143717962964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.08156-17231.23501-17134.13123  -153.32083  -210.54914   -49.20478
  Hartree  2635.01442  2523.64023  2627.13351  -153.66280  -226.38400   -80.24211
  E(xc)   -3990.83048 -3991.44717 -3988.02497     1.61782     0.01718    -2.67813
  Local    2148.01031  2412.00090  2212.75937   298.53989   441.36412   139.66213
  n-local -2681.84667 -2681.84667 -2681.84667     0.00000     0.00000     0.00000
  augment  1409.32109  1409.32109  1409.32109     0.00000     0.00000     0.00000
  Kinetic 10503.78849 10498.25317 10503.20637     5.26902    -0.09812    -5.01106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.25587   -36.94494   -27.21400    -1.55691     4.35004     2.52605
  in kB     -20.78215   -26.24414   -19.33169    -1.10596     3.09009     1.79440
  external pressure =      -22.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.39 kB
  Total+kin.    -2.088      -5.845      -2.248      -0.750       3.229       4.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.27931860 eV

  energy  without entropy=    -1437.17962964  energy(sigma->0) =    -1437.24608895
 
 d Force = 0.2167448E+00[ 0.793E-01, 0.354E+00]  d Energy = 0.2161532E+00 0.592E-03
 d Force = 0.3753639E+01[ 0.173E+01, 0.578E+01]  d Ewald  = 0.3752724E+01 0.915E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.279319  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.880631 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5332: real time    0.6508
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36879.61 KBytes
  max/ min on nodes  :       4625.58       4591.97

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.8233: real time   16.2100


--------------------------------------- Iteration   1250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0947
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7480: real time    3.7483
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.8744: real time    3.9346

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2108579E+00  (-0.5994833E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6842151 magnetization 

  free energy =  -0.143749015205E+04  energy without entropy=  -0.143739508776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0734
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6229: real time    3.6246
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7642: real time    3.7919

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9508766E-02  (-0.1016304E-01)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6804689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.1737  2.1737  1.8070  1.8070  1.7270  1.5088  1.2578  1.2578  1.1480  0.9195
  0.9195  0.7160  0.7160  0.7694  0.7694  0.5993  0.5993  0.6661  0.4812  0.4812
  0.2139  0.2717  0.4294  0.4294  0.3087  0.3329  0.3329  0.3971  0.3971  0.4707
  0.4707  0.4178  0.4178  0.3720  0.3920

  free energy =  -0.143749966081E+04  energy without entropy=  -0.143740476870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0724
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4282: real time    3.4285
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5632: real time    3.5957

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4070334E-03  (-0.6072860E-03)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6817496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.1735  2.1735  1.8176  1.8176  1.6922  1.6922  1.2515  1.2515  1.1410  0.9631
  0.9631  0.8258  0.8258  0.7400  0.7400  0.5877  0.5877  0.6337  0.4943  0.4943
  0.2141  0.3646  0.3646  0.2730  0.4500  0.4500  0.3082  0.3375  0.3375  0.3976
  0.3976  0.4806  0.3776  0.4492  0.4235  0.4235

  free energy =  -0.143750006785E+04  energy without entropy=  -0.143740516741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1250(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0758
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2737: real time    2.2739
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3395: real time    2.3763

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3123697E-04  (-0.6952858E-04)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6817496 magnetization 

  free energy =  -0.143750009909E+04  energy without entropy=  -0.143740525874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5600: real time    0.5735
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.52662-17230.27208-17138.64368  -155.32977  -203.22583   -38.33376
  Hartree  2632.45955  2522.62795  2626.54080  -154.43286  -223.75456   -69.22947
  E(xc)   -3990.64381 -3991.35666 -3987.97539     1.59819     0.06877    -2.38420
  Local    2150.43729  2411.29554  2216.82213   300.52059   431.72229   116.74033
  n-local -2680.74377 -2680.74377 -2680.74377     0.00000     0.00000     0.00000
  augment  1409.31736  1409.31736  1409.31736     0.00000     0.00000     0.00000
  Kinetic 10502.22133 10497.28930 10502.77762     6.03917     0.20684    -4.55892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.11014   -37.47383   -27.53640    -1.60467     5.01751     2.23399
  in kB     -21.38898   -26.61984   -19.56071    -1.13989     3.56423     1.58693
  external pressure =      -22.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.80 kB
  Total+kin.    -2.604      -6.343      -2.444      -0.716       3.873       4.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.50009909 eV

  energy  without entropy=    -1437.40525874  energy(sigma->0) =    -1437.46848564
 
 d Force = 0.2215139E+00[ 0.859E-01, 0.357E+00]  d Energy = 0.2207805E+00 0.733E-03
 d Force = 0.3995342E+01[ 0.198E+01, 0.601E+01]  d Ewald  = 0.3994530E+01 0.811E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.500099  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.101412 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5369: real time    0.6906
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4623.61       4592.81

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4844: real time   15.9364


--------------------------------------- Iteration   1251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0729
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7543: real time    3.7546
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8811: real time    3.9172

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2163578E+00  (-0.5846199E-02)
 number of electron     896.0000331 magnetization 
 augmentation part      199.6719075 magnetization 

  free energy =  -0.143771642562E+04  energy without entropy=  -0.143762854527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0817
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6336: real time    3.6342
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0587: real time    0.0601
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7697: real time    3.8132

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1000601E-01  (-0.1078048E-01)
 number of electron     896.0000331 magnetization 
 augmentation part      199.6681746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.1731  2.1731  1.9602  1.7851  1.7851  1.3898  1.3037  1.3037  1.1741  0.9929
  0.9929  0.8839  0.8839  0.7718  0.7718  0.5522  0.5522  0.5595  0.5595  0.6662
  0.2088  0.4183  0.4183  0.2802  0.2802  0.3120  0.3120  0.4316  0.4316  0.5301
  0.3621  0.3621  0.4614  0.4614  0.4605  0.4141  0.4141  0.4059

  free energy =  -0.143772643163E+04  energy without entropy=  -0.143763831812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0621
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4693: real time    3.4696
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6065: real time    3.6270

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4134796E-03  (-0.6369623E-03)
 number of electron     896.0000331 magnetization 
 augmentation part      199.6703224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.1623  2.1623  2.0509  1.7950  1.7950  1.3262  1.3262  1.2199  1.2199  1.1086
  1.1086  0.9041  0.9041  0.5865  0.5865  0.7407  0.7407  0.7508  0.5999  0.5999
  0.2095  0.4717  0.4717  0.2708  0.2708  0.4107  0.4107  0.3129  0.3129  0.5155
  0.4467  0.4467  0.3528  0.3528  0.4176  0.4176  0.3646  0.3991  0.4687

  free energy =  -0.143772684511E+04  energy without entropy=  -0.143763908973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1251(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0696
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2572: real time    2.2574
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3329: real time    2.3559

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1191303E-04  (-0.7172876E-04)
 number of electron     896.0000331 magnetization 
 augmentation part      199.6703224 magnetization 

  free energy =  -0.143772685702E+04  energy without entropy=  -0.143763902146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0658
    FORHAR:  cpu time    0.0419: real time    0.0423
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.05804-17228.33028-17143.28007  -156.97755  -196.54380   -28.79602
  Hartree  2629.12235  2522.60921  2626.18387  -155.09798  -221.28237   -58.94474
  E(xc)   -3990.44561 -3991.24205 -3987.91837     1.56852     0.12748    -2.09371
  Local    2154.80964  2408.72121  2220.73512   302.11790   422.79226    95.78609
  n-local -2679.61002 -2679.61002 -2679.61002     0.00000     0.00000     0.00000
  augment  1409.33542  1409.33542  1409.33542     0.00000     0.00000     0.00000
  Kinetic 10500.62305 10496.23708 10502.32999     6.73047     0.58831    -4.01027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.85468   -37.91091   -27.85554    -1.65863     5.68187     1.94136
  in kB     -21.91788   -26.93032   -19.78741    -1.17822     4.03616     1.37906
  external pressure =      -22.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.15 kB
  Total+kin.    -3.057      -6.774      -2.622      -0.700       4.521       3.835


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.72685702 eV

  energy  without entropy=    -1437.63902146  energy(sigma->0) =    -1437.69757850
 
 d Force = 0.2276503E+00[ 0.938E-01, 0.362E+00]  d Energy = 0.2267579E+00 0.892E-03
 d Force = 0.4226676E+01[ 0.222E+01, 0.624E+01]  d Ewald  = 0.4226013E+01 0.662E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.726857  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.328170 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5289: real time    0.6201
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4626.42       4593.52

    ORTHCH:  cpu time    0.2635: real time    0.2635
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5502: real time   15.8524


--------------------------------------- Iteration   1252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0660
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7543: real time    3.7546
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9092

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2229985E+00  (-0.6097446E-02)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6613707 magnetization 

  free energy =  -0.143794984360E+04  energy without entropy=  -0.143787159556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0661
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6803: real time    3.6807
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8404

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1029308E-01  (-0.1099178E-01)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6595599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.1907  2.1907  1.9870  1.7787  1.6217  1.6217  1.2533  1.2533  1.0991  0.9265
  0.9265  0.9865  0.6781  0.6781  0.7550  0.7550  0.5879  0.5879  0.5297  0.5297
  0.2280  0.2730  0.2730  0.3245  0.3245  0.4307  0.4307  0.4890  0.4890  0.3767
  0.3767  0.3785  0.3785  0.4419  0.4227  0.4227

  free energy =  -0.143796013667E+04  energy without entropy=  -0.143788202230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0672
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5956: real time    3.5959
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7351: real time    3.7590

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3784274E-03  (-0.6924856E-03)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6586467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.1835  2.1835  1.9866  1.7518  1.6645  1.6645  1.3104  1.3104  1.1151  0.9236
  0.9236  0.9829  0.6712  0.6712  0.7801  0.7801  0.6520  0.6520  0.4885  0.4885
  0.2331  0.2972  0.2972  0.2903  0.2903  0.5360  0.5360  0.4622  0.4622  0.3950
  0.3950  0.3677  0.3677  0.3811  0.3811  0.4298  0.4073

  free energy =  -0.143796051510E+04  energy without entropy=  -0.143788238412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1252(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0871
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3405: real time    2.3408
       DOS:  cpu time    0.0018: real time    0.2834
    --------------------------------------------
      LOOP:  cpu time    2.4219: real time    2.7365

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1450765E-04  (-0.7313641E-04)
 number of electron     896.0000516 magnetization 
 augmentation part      199.6586467 magnetization 

  free energy =  -0.143796052961E+04  energy without entropy=  -0.143788238457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.80865-17225.35392-17147.94435  -158.28146  -190.59803   -20.57973
  Hartree  2624.85286  2523.37626  2625.59919  -155.52894  -219.16386   -49.35290
  E(xc)   -3990.22988 -3991.09787 -3987.85326     1.52956     0.19460    -1.80706
  Local    2161.37231  2404.41271  2224.86827   303.23811   414.90797    76.76230
  n-local -2678.43390 -2678.43390 -2678.43390     0.00000     0.00000     0.00000
  augment  1409.39349  1409.39349  1409.39349     0.00000     0.00000     0.00000
  Kinetic 10499.04142 10495.07726 10501.88204     7.27724     1.02863    -3.36370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.44383   -38.25747   -28.11999    -1.76549     6.36932     1.65891
  in kB     -22.33638   -27.17650   -19.97527    -1.25413     4.52450     1.17842
  external pressure =      -23.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.43 kB
  Total+kin.    -3.419      -7.136      -2.746      -0.740       5.188       3.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.96052961 eV

  energy  without entropy=    -1437.88238457  energy(sigma->0) =    -1437.93448126
 
 d Force = 0.2345556E+00[ 0.102E+00, 0.367E+00]  d Energy = 0.2336726E+00 0.883E-03
 d Force = 0.4438935E+01[ 0.243E+01, 0.644E+01]  d Ewald  = 0.4438437E+01 0.498E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1894


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.960530  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.561842 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5415: real time    0.6639
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4626.28       4591.83

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.8061: real time   17.1113


--------------------------------------- Iteration   1253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0626
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7422: real time    3.7425
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8725: real time    3.8944

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2305485E+00  (-0.5802149E-02)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6526346 magnetization 

  free energy =  -0.143819106360E+04  energy without entropy=  -0.143812456954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0935
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6337: real time    3.6340
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7749: real time    3.8226

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9890626E-02  (-0.1057103E-01)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6497455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1890  2.1890  2.0000  1.7554  1.7554  1.6068  1.3292  1.3292  1.1788  0.9300
  0.9300  0.9873  0.8426  0.8426  0.6758  0.6758  0.7340  0.6149  0.6149  0.5261
  0.5261  0.2177  0.5223  0.5223  0.2683  0.2683  0.3503  0.3503  0.3125  0.3610
  0.3610  0.4205  0.4205  0.4651  0.4651  0.4118  0.4118  0.4142  0.3511

  free energy =  -0.143820095423E+04  energy without entropy=  -0.143813425524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0801
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4904: real time    3.4907
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6214: real time    3.6657

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4159534E-03  (-0.6212040E-03)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6493437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.1580  2.1580  2.1132  1.7464  1.7464  1.5796  1.5796  1.0226  1.0226  0.7165
  0.7165  0.8476  0.8476  0.8602  0.8602  0.6183  0.6183  0.5241  0.5241  0.5341
  0.2732  0.2732  0.4451  0.4451  0.3234  0.3234  0.3526  0.3526  0.3524  0.3524
  0.4622  0.4622  0.4042  0.4032  0.4032

  free energy =  -0.143820137018E+04  energy without entropy=  -0.143813488529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1253(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.1017
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2798: real time    2.2801
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3635: real time    2.4096

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4180084E-04  (-0.7457340E-04)
 number of electron     896.0000548 magnetization 
 augmentation part      199.6493437 magnetization 

  free energy =  -0.143820141198E+04  energy without entropy=  -0.143813483925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.89659-17221.30934-17152.52287  -159.25806  -185.48009   -13.65830
  Hartree  2619.74665  2525.05175  2624.90432  -155.77031  -217.14087   -40.82866
  E(xc)   -3990.00553 -3990.92402 -3987.78416     1.48450     0.26985    -1.53279
  Local    2170.04316  2398.19693  2228.98547   303.98573   407.84962    60.01324
  n-local -2677.25263 -2677.25263 -2677.25263     0.00000     0.00000     0.00000
  augment  1409.46442  1409.46442  1409.46442     0.00000     0.00000     0.00000
  Kinetic 10497.52760 10493.81864 10501.44154     7.65395     1.51061    -2.61732
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.00440   -38.58573   -28.39538    -1.90418     7.00912     1.37617
  in kB     -22.73459   -27.40969   -20.17089    -1.35265     4.97898     0.97757
  external pressure =      -23.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.71 kB
  Total+kin.    -3.781      -7.476      -2.866      -0.821       5.824       3.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20141198 eV

  energy  without entropy=    -1438.13483925  energy(sigma->0) =    -1438.17922107
 
 d Force = 0.2415251E+00[ 0.110E+00, 0.373E+00]  d Energy = 0.2408824E+00 0.643E-03
 d Force = 0.4622752E+01[ 0.262E+01, 0.663E+01]  d Ewald  = 0.4622408E+01 0.343E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0190

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.201412  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.802725 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5311: real time    0.6226
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36887.34 KBytes
  max/ min on nodes  :       4628.95       4594.22

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5829: real time   15.9361


--------------------------------------- Iteration   1254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0649
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7806: real time    3.7825
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0601
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9086: real time    3.9391

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2374808E+00  (-0.5594378E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6417730 magnetization 

  free energy =  -0.143843885098E+04  energy without entropy=  -0.143838409545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6431: real time    3.6434
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8094

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9439594E-02  (-0.1005317E-01)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6378317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.1720  2.1720  2.1199  1.6743  1.6743  1.6238  1.6238  1.0677  1.0677  1.0079
  1.0079  0.9112  0.9112  0.6980  0.6980  0.7046  0.7046  0.6325  0.5511  0.5511
  0.5424  0.5072  0.5072  0.2555  0.2555  0.4485  0.4485  0.3872  0.3872  0.3209
  0.3209  0.3588  0.3588  0.3542  0.3542  0.4185  0.3969

  free energy =  -0.143844829058E+04  energy without entropy=  -0.143839390460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5770: real time    3.5773
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7160: real time    3.7373

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4493246E-03  (-0.6133145E-03)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6390209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.1754  2.1754  2.1223  1.7069  1.7069  1.6326  1.6326  1.1071  1.1071  1.0737
  1.0737  0.9877  0.9877  0.6827  0.6827  0.7306  0.7306  0.5717  0.5717  0.6345
  0.5436  0.5043  0.5043  0.2500  0.2500  0.4082  0.4082  0.3515  0.3515  0.3225
  0.3225  0.3465  0.3465  0.4293  0.4293  0.4185  0.3839  0.3839

  free energy =  -0.143844873990E+04  energy without entropy=  -0.143839394559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1254(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0784
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3050: real time    2.3052
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3804: real time    2.4116

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4927009E-05  (-0.8126494E-04)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6390209 magnetization 

  free energy =  -0.143844874483E+04  energy without entropy=  -0.143839427520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.41853-17216.18943-17156.88458  -159.92170  -181.27556    -7.99200
  Hartree  2613.84752  2527.55309  2624.25641  -155.80782  -215.47235   -32.98193
  E(xc)   -3989.78256 -3990.72935 -3987.71782     1.43064     0.35302    -1.27000
  Local    2180.93434  2390.18477  2232.86700   304.37585   401.99376    45.13478
  n-local -2676.08650 -2676.08650 -2676.08650     0.00000     0.00000     0.00000
  augment  1409.52825  1409.52825  1409.52825     0.00000     0.00000     0.00000
  Kinetic 10496.10574 10492.43093 10500.99450     7.84251     1.99347    -1.81101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.50321   -38.93972   -28.67422    -2.08053     7.59234     1.07984
  in kB     -23.08892   -27.66115   -20.36896    -1.47792     5.39328     0.76707
  external pressure =      -23.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.97 kB
  Total+kin.    -4.123      -7.824      -2.977      -0.949       6.419       3.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.44874483 eV

  energy  without entropy=    -1438.39427520  energy(sigma->0) =    -1438.43058829
 
 d Force = 0.2474970E+00[ 0.117E+00, 0.378E+00]  d Energy = 0.2473328E+00 0.164E-03
 d Force = 0.4763938E+01[ 0.276E+01, 0.677E+01]  d Ewald  = 0.4763777E+01 0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.448745  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.050057 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5330: real time    0.5963
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4627.69       4594.22

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7455: real time   16.0057


--------------------------------------- Iteration   1255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0835
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6940: real time    3.6944
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8205: real time    3.8675

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2412243E+00  (-0.5475151E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6302165 magnetization 

  free energy =  -0.143868996416E+04  energy without entropy=  -0.143864613101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0781
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6610: real time    3.6613
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7997: real time    3.8349

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1007286E-01  (-0.1074583E-01)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6235077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.1409  1.9231  1.9211  1.9211  1.7497  1.7497  1.5548  1.2580  0.9738  0.9738
  1.0094  0.8837  0.7649  0.7649  0.6921  0.5544  0.5544  0.5805  0.5805  0.5284
  0.2498  0.2642  0.2642  0.4442  0.4442  0.3362  0.3362  0.3870  0.3870  0.4421
  0.3468  0.3468  0.4073  0.3898  0.3898

  free energy =  -0.143870003702E+04  energy without entropy=  -0.143865610048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0717
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4092: real time    3.4095
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5483: real time    3.5759

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4303234E-03  (-0.6014009E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6231529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8164
  2.1892  1.9775  1.9775  1.9189  1.7953  1.7953  1.4732  1.3451  1.0500  1.0500
  1.0104  0.8835  0.7811  0.7811  0.6977  0.5380  0.5380  0.5360  0.5360  0.5044
  0.5044  0.2580  0.2580  0.3372  0.3372  0.2747  0.4765  0.4765  0.4230  0.4230
  0.4293  0.3841  0.3841  0.3361  0.3361  0.3727

  free energy =  -0.143870046734E+04  energy without entropy=  -0.143865651796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1255(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0825
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3060: real time    2.3072
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3697: real time    2.4175

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2630556E-04  (-0.7830737E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6231529 magnetization 

  free energy =  -0.143870049365E+04  energy without entropy=  -0.143865640003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.44849-17210.00905-17160.88599  -160.28191  -178.06301    -3.52771
  Hartree  2606.00284  2531.16682  2623.70696  -155.56717  -214.11852   -25.86726
  E(xc)   -3989.58182 -3990.53263 -3987.67335     1.36966     0.44237    -1.02530
  Local    2195.09666  2379.91097  2236.13957   304.39225   397.37121    32.11812
  n-local -2674.95623 -2674.95623 -2674.95623     0.00000     0.00000     0.00000
  augment  1409.51093  1409.51093  1409.51093     0.00000     0.00000     0.00000
  Kinetic 10494.78095 10490.95219 10500.54816     7.86540     2.46823    -0.97950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.22664   -39.58849   -29.24144    -2.22177     8.10028     0.71835
  in kB     -23.60282   -28.12201   -20.77190    -1.57825     5.75410     0.51028
  external pressure =      -24.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.43 kB
  Total+kin.    -4.648      -8.367      -3.282      -1.072       6.960       3.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.70049365 eV

  energy  without entropy=    -1438.65640003  energy(sigma->0) =    -1438.68579577
 
 d Force = 0.2520721E+00[ 0.122E+00, 0.382E+00]  d Energy = 0.2517488E+00 0.323E-03
 d Force = 0.4851065E+01[ 0.284E+01, 0.686E+01]  d Ewald  = 0.4851051E+01 0.136E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0935


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.700494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.301806 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5270: real time    0.6177
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4626.14       4594.36

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4750: real time   15.7983


--------------------------------------- Iteration   1256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0767
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7222: real time    3.7226
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8905

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2446193E+00  (-0.5191830E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6125609 magnetization 

  free energy =  -0.143894508667E+04  energy without entropy=  -0.143890814453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6118: real time    3.6123
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7516: real time    3.7787

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9038203E-02  (-0.9794533E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6092878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.2248  1.9187  1.9172  1.9172  1.8222  1.8222  1.5985  1.3615  1.1399  1.1399
  1.0138  0.7918  0.7918  0.6762  0.6762  0.7737  0.7737  0.5378  0.5378  0.5603
  0.5603  0.2370  0.4239  0.4239  0.2615  0.3339  0.3339  0.4134  0.4134  0.3397
  0.3397  0.3089  0.3250  0.4801  0.4801  0.4464  0.4464  0.4019

  free energy =  -0.143895412488E+04  energy without entropy=  -0.143891756055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0804
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4052: real time    3.4057
       DOS:  cpu time    0.0023: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0606
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5369: real time    3.5824

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3324020E-03  (-0.5878320E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6111152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.2439  1.9877  1.9096  1.9096  1.7947  1.7947  1.5680  1.3945  1.1496  1.1496
  1.0294  0.7043  0.7043  0.7896  0.7896  0.7780  0.7780  0.5361  0.5361  0.5465
  0.5465  0.4970  0.4970  0.2462  0.2462  0.2883  0.3219  0.3219  0.3388  0.3388
  0.4372  0.4372  0.4800  0.4800  0.3302  0.3839  0.3839  0.4194  0.4369

  free energy =  -0.143895445728E+04  energy without entropy=  -0.143891787466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1256(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0675
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.3289: real time    2.3292
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4010: real time    2.4237

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.9867435E-06  (-0.7095081E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6111152 magnetization 

  free energy =  -0.143895445629E+04  energy without entropy=  -0.143891808272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5556: real time    0.5557
    STRESS:  cpu time    0.2019: real time    0.2020
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0579
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.03743-17202.80043-17164.38123  -160.34350  -175.90754    -0.19856
  Hartree  2597.59528  2535.68544  2623.14305  -155.34308  -213.05702   -19.76977
  E(xc)   -3989.38352 -3990.31623 -3987.63217     1.29809     0.54238    -0.79283
  Local    2211.39578  2367.82321  2239.01343   304.24740   394.06824    21.28967
  n-local -2673.88942 -2673.88942 -2673.88942     0.00000     0.00000     0.00000
  augment  1409.50068  1409.50068  1409.50068     0.00000     0.00000     0.00000
  Kinetic 10493.60163 10489.43653 10500.11290     7.73910     2.87450    -0.16952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.84848   -40.19170   -29.76424    -2.40198     8.52056     0.35898
  in kB     -24.04455   -28.55051   -21.14328    -1.70627     6.05265     0.25501
  external pressure =      -24.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.85 kB
  Total+kin.    -5.127      -8.863      -3.546      -1.242       7.435       2.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.95445629 eV

  energy  without entropy=    -1438.91808272  energy(sigma->0) =    -1438.94233177
 
 d Force = 0.2547029E+00[ 0.125E+00, 0.384E+00]  d Energy = 0.2539626E+00 0.740E-03
 d Force = 0.4874983E+01[ 0.286E+01, 0.689E+01]  d Ewald  = 0.4875100E+01-0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.954456  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.555769 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5326: real time    0.6203
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4623.33       4594.22

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5082: real time   15.8328


--------------------------------------- Iteration   1257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1149
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6715: real time    3.6730
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8003: real time    3.8813

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2423789E+00  (-0.5730121E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.6027715 magnetization 

  free energy =  -0.143919683622E+04  energy without entropy=  -0.143916442260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0975
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.5773: real time    3.5776
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7240: real time    3.7689

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9746983E-02  (-0.1038666E-01)
 number of electron     895.9999954 magnetization 
 augmentation part      199.5954918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.3134  1.9442  1.9442  1.8255  1.6285  1.6285  1.5767  1.1688  1.1688  0.8179
  0.8179  0.9918  0.6437  0.6437  0.6926  0.6926  0.5405  0.5405  0.6036  0.4745
  0.4745  0.2479  0.2479  0.3765  0.3765  0.2693  0.2793  0.4758  0.3722  0.3722
  0.4098  0.4098  0.3628  0.3675  0.4156  0.4291

  free energy =  -0.143920658320E+04  energy without entropy=  -0.143917387395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0800
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3517: real time    3.3520
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0650: real time    0.0651
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5043: real time    3.5323

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4042531E-03  (-0.5686233E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5985977 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.3022  1.9933  1.9933  1.8285  1.6321  1.6321  1.5893  1.2507  1.2507  0.8304
  0.8304  0.9165  0.7415  0.7415  0.6998  0.6998  0.5882  0.5882  0.4555  0.4555
  0.5558  0.2474  0.2474  0.4413  0.4413  0.4678  0.4678  0.2645  0.2780  0.3713
  0.3713  0.4412  0.3942  0.3942  0.3505  0.3505  0.3664

  free energy =  -0.143920698746E+04  energy without entropy=  -0.143917424843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1257(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0754
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3198: real time    2.3201
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3847: real time    2.4241

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2603271E-04  (-0.6872336E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5985977 magnetization 

  free energy =  -0.143920701349E+04  energy without entropy=  -0.143917422389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.20819-17194.61516-17167.22059  -160.10534  -174.85979     2.07188
  Hartree  2588.01989  2541.11849  2622.76304  -154.77459  -212.44157   -14.45436
  E(xc)   -3989.18131 -3990.08051 -3987.58890     1.21482     0.64631    -0.57743
  Local    2230.46726  2353.89416  2241.17792   303.59542   392.26851    12.35142
  n-local -2672.92629 -2672.92629 -2672.92629     0.00000     0.00000     0.00000
  augment  1409.51041  1409.51041  1409.51041     0.00000     0.00000     0.00000
  Kinetic 10492.58254 10487.98679 10499.73437     7.51351     3.19352     0.59477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.36717   -40.74360   -30.18151    -2.55619     8.80698    -0.01372
  in kB     -24.41300   -28.94255   -21.43969    -1.81581     6.25611    -0.00975
  external pressure =      -24.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.20 kB
  Total+kin.    -5.559      -9.308      -3.727      -1.411       7.810       2.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.20701349 eV

  energy  without entropy=    -1439.17422389  energy(sigma->0) =    -1439.19608362
 
 d Force = 0.2535511E+00[ 0.124E+00, 0.383E+00]  d Energy = 0.2525572E+00 0.994E-03
 d Force = 0.4824460E+01[ 0.280E+01, 0.685E+01]  d Ewald  = 0.4824640E+01-0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1469


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.207013  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.808326 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5426: real time    0.6646
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4625.44       4593.09

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.3929: real time   15.8343


--------------------------------------- Iteration   1258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.1108
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7588: real time    3.7594
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8890: real time    3.9618

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2355722E+00  (-0.6260754E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.5939372 magnetization 

  free energy =  -0.143944255963E+04  energy without entropy=  -0.143940969013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0747
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6913: real time    3.6916
       DOS:  cpu time    0.0018: real time    0.0112
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8211: real time    3.8699

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1116783E-01  (-0.1174540E-01)
 number of electron     895.9999874 magnetization 
 augmentation part      199.5910383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.3169  2.0158  2.0158  1.8651  1.6554  1.6554  1.4884  1.3651  1.3651  0.8781
  0.8781  0.9673  0.9673  0.8947  0.6686  0.6686  0.5463  0.5463  0.6059  0.6059
  0.5165  0.5165  0.2537  0.2537  0.2872  0.2872  0.3739  0.3739  0.4264  0.4264
  0.4628  0.4628  0.4453  0.3668  0.3668  0.3981  0.3981  0.3484  0.3748

  free energy =  -0.143945372746E+04  energy without entropy=  -0.143942091979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.0955
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4448: real time    3.4451
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0077: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5984: real time    3.6376

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4181683E-03  (-0.6468099E-03)
 number of electron     895.9999874 magnetization 
 augmentation part      199.5898818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1698  2.0687  2.0687  1.8619  1.5818  1.5818  1.2685  1.2685  1.1314  0.8516
  0.8516  0.7170  0.7170  0.7219  0.5284  0.5284  0.6203  0.6203  0.5056  0.5056
  0.2684  0.2684  0.4640  0.4640  0.3093  0.3093  0.3014  0.4070  0.4070  0.3629
  0.3629  0.3912  0.3912  0.3955  0.3955

  free energy =  -0.143945414563E+04  energy without entropy=  -0.143942172634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1258(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0862
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3579: real time    2.3581
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4226: real time    2.4732

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4826732E-04  (-0.8366139E-04)
 number of electron     895.9999874 magnetization 
 augmentation part      199.5898818 magnetization 

  free energy =  -0.143945419389E+04  energy without entropy=  -0.143942180345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5574: real time    0.5580
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17128.95399-17185.51944-17169.26353  -159.55978  -174.95203     3.37110
  Hartree  2577.76166  2547.36580  2622.60842  -153.99346  -212.36061   -10.09227
  E(xc)   -3988.97857 -3989.82864 -3987.54340     1.11950     0.76025    -0.37367
  Local    2251.85825  2338.36468  2242.51080   302.56954   392.12880     5.45195
  n-local -2672.07752 -2672.07752 -2672.07752     0.00000     0.00000     0.00000
  augment  1409.55575  1409.55575  1409.55575     0.00000     0.00000     0.00000
  Kinetic 10491.69032 10486.61866 10499.39077     7.23574     3.38544     1.24673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.77559   -41.15219   -30.45019    -2.62846     8.96185    -0.39616
  in kB     -24.70313   -29.23280   -21.63055    -1.86715     6.36612    -0.28142
  external pressure =      -25.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.46 kB
  Total+kin.    -5.939      -9.635      -3.794      -1.537       8.085       2.552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.45419389 eV

  energy  without entropy=    -1439.42180345  energy(sigma->0) =    -1439.44339708
 
 d Force = 0.2477452E+00[ 0.118E+00, 0.378E+00]  d Energy = 0.2471804E+00 0.565E-03
 d Force = 0.4692766E+01[ 0.266E+01, 0.672E+01]  d Ewald  = 0.4692965E+01-0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1330


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.454194  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.055506 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5417: real time    0.6715
    FEWALD:  cpu time    0.0086: real time    0.0101

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4624.73       4592.81

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.7097: real time   16.1768


--------------------------------------- Iteration   1259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1187
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7211: real time    3.7214
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.9300

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2259187E+00  (-0.5947599E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      199.5841719 magnetization 

  free energy =  -0.143968006437E+04  energy without entropy=  -0.143964556936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0717
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    3.6725: real time    3.6728
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8013: real time    3.8389

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1098005E-01  (-0.1173127E-01)
 number of electron     895.9999833 magnetization 
 augmentation part      199.5798952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1888  2.0675  2.0675  1.9002  1.6277  1.4773  1.3979  1.3979  1.1045  1.1045
  0.8031  0.8031  0.7528  0.6930  0.6930  0.5521  0.5521  0.4849  0.4849  0.5925
  0.5632  0.5188  0.5188  0.2523  0.2523  0.4265  0.4265  0.3401  0.3401  0.3031
  0.3031  0.3248  0.3835  0.3835  0.3944  0.3944  0.3764

  free energy =  -0.143969104443E+04  energy without entropy=  -0.143965709018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0716
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3608: real time    3.3611
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4904: real time    3.5277

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4710419E-03  (-0.6239862E-03)
 number of electron     895.9999833 magnetization 
 augmentation part      199.5779331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1754  2.0738  2.0738  1.8640  1.6394  1.4808  1.4808  1.3734  1.3734  0.9954
  0.8000  0.8000  0.7773  0.7433  0.7433  0.6447  0.5879  0.5879  0.5753  0.5753
  0.4678  0.4678  0.5339  0.2597  0.2597  0.3540  0.3540  0.2785  0.2990  0.3106
  0.4209  0.4209  0.3871  0.3871  0.4060  0.4060  0.3685  0.4081

  free energy =  -0.143969151547E+04  energy without entropy=  -0.143965712591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1259(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0819
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3469: real time    2.3471
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4103: real time    2.4563

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3796451E-04  (-0.7780098E-04)
 number of electron     895.9999833 magnetization 
 augmentation part      199.5779331 magnetization 

  free energy =  -0.143969155343E+04  energy without entropy=  -0.143965732852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5551: real time    0.5552
    STRESS:  cpu time    0.1964: real time    0.1965
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.23948-17175.59178-17170.38208  -158.69386  -176.19677     3.79490
  Hartree  2566.26630  2554.75297  2622.92852  -153.25564  -212.75184    -6.75225
  E(xc)   -3988.80972 -3989.58916 -3987.51838     1.01194     0.87816    -0.19050
  Local    2276.03088  2320.88356  2242.54710   301.40764   393.56708     0.60846
  n-local -2671.33937 -2671.33937 -2671.33937     0.00000     0.00000     0.00000
  augment  1409.54488  1409.54488  1409.54488     0.00000     0.00000     0.00000
  Kinetic 10490.89575 10485.34863 10499.02667     6.89888     3.46288     1.78096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.28223   -41.62175   -30.82413    -2.63104     8.95953    -0.75843
  in kB     -25.06302   -29.56635   -21.89617    -1.86898     6.36447    -0.53876
  external pressure =      -25.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.78 kB
  Total+kin.    -6.412      -9.991      -3.930      -1.626       8.240       2.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.69155343 eV

  energy  without entropy=    -1439.65732852  energy(sigma->0) =    -1439.68014513
 
 d Force = 0.2374879E+00[ 0.107E+00, 0.367E+00]  d Energy = 0.2373595E+00 0.128E-03
 d Force = 0.4476158E+01[ 0.244E+01, 0.651E+01]  d Ewald  = 0.4476327E+01-0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1250


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.691553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.292866 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5402: real time    0.6549
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4625.44       4588.03

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5029: real time   15.9299


--------------------------------------- Iteration   1260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0822
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.6881: real time    3.6886
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0623
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8235: real time    3.8645

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2104059E+00  (-0.6969559E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.5723422 magnetization 

  free energy =  -0.143990192139E+04  energy without entropy=  -0.143986479212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6459: real time    3.6463
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7771: real time    3.8087

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1143663E-01  (-0.1210441E-01)
 number of electron     895.9999798 magnetization 
 augmentation part      199.5676013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.2056  2.2056  2.1654  1.6537  1.5220  1.5220  1.5122  1.5122  0.8569  0.8569
  0.8830  0.8830  0.8062  0.8062  0.6682  0.5197  0.5197  0.4934  0.4934  0.4844
  0.4844  0.3901  0.3901  0.2493  0.2793  0.2793  0.3461  0.3461  0.3101  0.3101
  0.4432  0.4432  0.4176  0.3890  0.3890

  free energy =  -0.143991335802E+04  energy without entropy=  -0.143987611053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0698
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4359: real time    3.4362
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5650: real time    3.6007

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4606497E-03  (-0.6628888E-03)
 number of electron     895.9999798 magnetization 
 augmentation part      199.5679044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.1900  2.1900  2.1620  1.6541  1.5196  1.5196  1.4921  1.4921  1.0044  1.0044
  0.8507  0.8507  0.8448  0.7288  0.6691  0.5325  0.5325  0.5104  0.5104  0.4118
  0.4118  0.2525  0.2525  0.2495  0.5106  0.4801  0.4801  0.3446  0.3446  0.3698
  0.3698  0.4076  0.4076  0.4026  0.3462  0.3254

  free energy =  -0.143991381867E+04  energy without entropy=  -0.143987672312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1260(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0739
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3032: real time    2.3034
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3759: real time    2.4053

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3089114E-04  (-0.7623769E-04)
 number of electron     895.9999798 magnetization 
 augmentation part      199.5679044 magnetization 

  free energy =  -0.143991384956E+04  energy without entropy=  -0.143987668218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5597: real time    0.5601
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.00228-17164.92087-17170.46698  -157.49109  -178.58363     3.44444
  Hartree  2553.64209  2562.53029  2623.61343  -152.08625  -213.58378    -4.13113
  E(xc)   -3988.67886 -3989.36794 -3987.51543     0.89762     1.00419    -0.02411
  Local    2302.78280  2302.25046  2241.29932   299.61714   396.56882    -2.59215
  n-local -2670.77186 -2670.77186 -2670.77186     0.00000     0.00000     0.00000
  augment  1409.47967  1409.47967  1409.47967     0.00000     0.00000     0.00000
  Kinetic 10490.22366 10484.23133 10498.65793     6.52186     3.41434     2.17038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.95626   -42.20040   -31.33539    -2.54072     8.81992    -1.13257
  in kB     -25.54182   -29.97740   -22.25935    -1.80482     6.26531    -0.80453
  external pressure =      -25.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.20 kB
  Total+kin.    -7.027     -10.412      -4.157      -1.658       8.287       2.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.91384956 eV

  energy  without entropy=    -1439.87668218  energy(sigma->0) =    -1439.90146043
 
 d Force = 0.2226797E+00[ 0.922E-01, 0.353E+00]  d Energy = 0.2222961E+00 0.384E-03
 d Force = 0.4176986E+01[ 0.213E+01, 0.622E+01]  d Ewald  = 0.4177075E+01-0.890E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.913850  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.515162 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5294: real time    0.5772
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4621.08       4588.73

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4821: real time   15.7378


--------------------------------------- Iteration   1261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0569
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7295: real time    3.7298
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8587: real time    3.8787

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1905182E+00  (-0.6208979E-02)
 number of electron     895.9999780 magnetization 
 augmentation part      199.5628850 magnetization 

  free energy =  -0.144010433688E+04  energy without entropy=  -0.144006301109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6020: real time    3.6042
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7408: real time    3.7598

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1014916E-01  (-0.1091273E-01)
 number of electron     895.9999780 magnetization 
 augmentation part      199.5587081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.2183  2.2183  2.1927  1.7386  1.5498  1.5498  1.4968  1.4968  1.1396  1.1396
  0.8511  0.8511  0.6902  0.6902  0.8381  0.7562  0.5434  0.5434  0.5881  0.4431
  0.4431  0.3515  0.3515  0.2535  0.2535  0.2625  0.4851  0.4851  0.4094  0.4094
  0.3320  0.3320  0.4474  0.4442  0.3494  0.3272  0.3767  0.3916

  free energy =  -0.144011448605E+04  energy without entropy=  -0.144007325983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0663
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4155: real time    3.4160
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5583: real time    3.5784

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3987965E-03  (-0.6000249E-03)
 number of electron     895.9999780 magnetization 
 augmentation part      199.5598617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.2162  2.2162  2.1977  1.7371  1.5545  1.5545  1.4942  1.4942  1.1398  1.1398
  0.8130  0.8130  0.8601  0.8601  0.8538  0.7466  0.6128  0.5316  0.5316  0.4675
  0.4675  0.4896  0.4896  0.3436  0.3436  0.2572  0.2572  0.2642  0.3725  0.3725
  0.3472  0.3472  0.4169  0.4169  0.4309  0.4309  0.3346  0.3513  0.3729

  free energy =  -0.144011488484E+04  energy without entropy=  -0.144007376330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1261(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0753
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3319: real time    2.3322
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4073: real time    2.4352

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2844999E-04  (-0.6653376E-04)
 number of electron     895.9999780 magnetization 
 augmentation part      199.5598617 magnetization 

  free energy =  -0.144011491329E+04  energy without entropy=  -0.144007387374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5503: real time    0.5506
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17173.15386-17153.60261-17169.43261  -155.93292  -182.07796     2.42722
  Hartree  2540.29472  2571.29500  2624.63882  -150.58728  -214.90630    -2.40757
  E(xc)   -3988.55608 -3989.14688 -3987.50536     0.77531     1.13166     0.12634
  Local    2331.76954  2282.05018  2238.85186   297.29485   401.12307    -4.01451
  n-local -2670.37367 -2670.37367 -2670.37367     0.00000     0.00000     0.00000
  augment  1409.44121  1409.44121  1409.44121     0.00000     0.00000     0.00000
  Kinetic 10489.72565 10483.41622 10498.31106     6.10241     3.25660     2.40016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.48398   -42.55203   -31.70018    -2.34764     8.52708    -1.46836
  in kB     -25.91669   -30.22719   -22.51848    -1.66766     6.05728    -1.04306
  external pressure =      -26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.50 kB
  Total+kin.    -7.558     -10.661      -4.274      -1.624       8.214       1.881


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.11491329 eV

  energy  without entropy=    -1440.07387374  energy(sigma->0) =    -1440.10123344
 
 d Force = 0.2017874E+00[ 0.698E-01, 0.334E+00]  d Energy = 0.2010637E+00 0.724E-03
 d Force = 0.3799284E+01[ 0.174E+01, 0.585E+01]  d Ewald  = 0.3799261E+01 0.237E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.114913  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.716226 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5256: real time    0.6363
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4620.52       4589.58

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4906: real time   15.7959


--------------------------------------- Iteration   1262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6705: real time    3.6710
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8339

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1626149E+00  (-0.6072172E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5589523 magnetization 

  free energy =  -0.144027749977E+04  energy without entropy=  -0.144023229026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0667
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6203: real time    3.6222
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7613: real time    3.7861

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1052340E-01  (-0.1114138E-01)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5522385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.1981  2.1981  1.9866  1.6057  1.6057  1.4640  1.1601  1.1601  1.1725  0.8698
  0.8698  0.9044  0.9044  0.7996  0.5882  0.5882  0.6357  0.4291  0.4291  0.3483
  0.3483  0.4633  0.4633  0.4793  0.4793  0.2565  0.2885  0.2885  0.3369  0.3369
  0.4148  0.4148  0.4039  0.3376  0.3691  0.3691

  free energy =  -0.144028802317E+04  energy without entropy=  -0.144024281923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0691
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3963: real time    3.3967
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5260: real time    3.5620

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4473239E-03  (-0.6078823E-03)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5544053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2085  2.2085  2.0130  1.6342  1.6342  1.4693  1.1670  1.1670  1.1707  0.9265
  0.9265  0.9712  0.8015  0.8015  0.6898  0.6898  0.5653  0.5653  0.4753  0.4753
  0.3517  0.3517  0.3990  0.3990  0.4624  0.4624  0.4607  0.2685  0.2907  0.2907
  0.3070  0.3070  0.4019  0.4019  0.3680  0.3680  0.3678

  free energy =  -0.144028847049E+04  energy without entropy=  -0.144024336768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1262(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2879: real time    2.2882
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3615: real time    2.3823

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4217030E-04  (-0.6864296E-04)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5544053 magnetization 

  free energy =  -0.144028851266E+04  energy without entropy=  -0.144024339475E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17190.57876-17141.73965-17167.22174  -154.00120  -186.62438     0.85467
  Hartree  2526.21579  2580.83965  2626.13719  -149.27919  -216.70983    -1.37762
  E(xc)   -3988.45652 -3988.93908 -3987.50131     0.64455     1.25973     0.25658
  Local    2362.88546  2260.58730  2235.01357   294.90927   407.18862    -3.98969
  n-local -2670.15661 -2670.15661 -2670.15661     0.00000     0.00000     0.00000
  augment  1409.40609  1409.40609  1409.40609     0.00000     0.00000     0.00000
  Kinetic 10489.36784 10482.91904 10497.95271     5.64454     3.00859     2.47778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.94819   -42.71474   -32.00157    -2.08203     8.12273    -1.77829
  in kB     -26.24645   -30.34276   -22.73258    -1.47899     5.77005    -1.26323
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.72 kB
  Total+kin.    -8.061     -10.768      -4.342      -1.540       8.048       1.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.28851266 eV

  energy  without entropy=    -1440.24339475  energy(sigma->0) =    -1440.27347336
 
 d Force = 0.1738953E+00[ 0.403E-01, 0.307E+00]  d Energy = 0.1735994E+00 0.296E-03
 d Force = 0.3351336E+01[ 0.129E+01, 0.541E+01]  d Ewald  = 0.3351184E+01 0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.288513  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.889825 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5256: real time    0.6072
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4619.39       4590.28

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.3996: real time   15.6725


--------------------------------------- Iteration   1263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0921
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7499: real time    3.7504
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0623: real time    0.0625
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9369

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1287417E+00  (-0.6019364E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.5538336 magnetization 

  free energy =  -0.144041721217E+04  energy without entropy=  -0.144036773658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0617
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6221: real time    3.6226
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7527: real time    3.7805

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1073792E-01  (-0.1134055E-01)
 number of electron     895.9999765 magnetization 
 augmentation part      199.5468364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1880  2.1880  2.0300  1.6460  1.6460  1.4080  1.2166  1.2166  1.1916  0.8545
  0.8545  0.9391  0.9391  0.9781  0.7425  0.7425  0.6469  0.5408  0.5408  0.4183
  0.4183  0.5379  0.5379  0.3643  0.3643  0.5063  0.5063  0.2820  0.2820  0.3747
  0.3747  0.4124  0.3983  0.3983  0.3718  0.2648  0.2890  0.2890  0.3210

  free energy =  -0.144042795008E+04  energy without entropy=  -0.144037865039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1083: real time    0.1245
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4022: real time    3.4026
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0076: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.6051: real time    3.6243

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4715894E-03  (-0.5911779E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.5479648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1181  1.9657  1.8776  1.8776  1.3906  1.3906  1.2721  1.0344  1.0344  0.8581
  0.8581  0.9323  0.9323  0.6672  0.6672  0.7458  0.5308  0.5308  0.5105  0.5105
  0.3982  0.3982  0.4822  0.3691  0.3691  0.4169  0.4169  0.2811  0.2811  0.2776
  0.3206  0.3206  0.3378  0.3378  0.3634

  free energy =  -0.144042842167E+04  energy without entropy=  -0.144037907363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1263(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0792
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    2.2843: real time    2.2848
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3608: real time    2.3919

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2768399E-04  (-0.6544959E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.5479648 magnetization 

  free energy =  -0.144042844936E+04  energy without entropy=  -0.144037918129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5543: real time    0.5545
    STRESS:  cpu time    0.2055: real time    0.2056
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0413: real time    0.0422
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.13668-17129.43811-17163.80877  -151.68330  -192.14495    -1.15958
  Hartree  2511.43679  2590.85850  2628.02407  -147.80729  -219.02858    -1.26523
  E(xc)   -3988.39301 -3988.76010 -3987.51520     0.51432     1.38606     0.36461
  Local    2395.95546  2238.25305  2229.78307   292.14303   414.70980    -2.37999
  n-local -2670.09377 -2670.09377 -2670.09377     0.00000     0.00000     0.00000
  augment  1409.34429  1409.34429  1409.34429     0.00000     0.00000     0.00000
  Kinetic 10489.11857 10482.73998 10497.55042     5.11643     2.68826     2.43475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.39983   -42.72763   -32.34738    -1.71681     7.61059    -2.00544
  in kB     -26.56727   -30.35192   -22.97822    -1.21955     5.40625    -1.42458
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.92 kB
  Total+kin.    -8.569     -10.765      -4.436      -1.385       7.789       1.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.42844936 eV

  energy  without entropy=    -1440.37918129  energy(sigma->0) =    -1440.41202667
 
 d Force = 0.1401551E+00[ 0.579E-02, 0.275E+00]  d Energy = 0.1399367E+00 0.218E-03
 d Force = 0.2843754E+01[ 0.781E+00, 0.491E+01]  d Ewald  = 0.2843463E+01 0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.428449  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.029762 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5226: real time    0.5976
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4619.95       4593.38

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5327: real time   15.8195


--------------------------------------- Iteration   1264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0575
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7251: real time    3.7255
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8530: real time    3.8744

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8929801E-01  (-0.6471297E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.5492255 magnetization 

  free energy =  -0.144051771969E+04  energy without entropy=  -0.144046427545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0868
    SETDIJ:  cpu time    0.0239: real time    0.0265
     EDDAV:  cpu time    3.6036: real time    3.6040
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7365: real time    3.7884

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1110058E-01  (-0.1166532E-01)
 number of electron     895.9999866 magnetization 
 augmentation part      199.5435297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1831  1.9965  1.8441  1.8441  1.4796  1.4796  1.1888  1.1888  1.0910  1.0134
  1.0134  0.7590  0.7590  0.7552  0.7552  0.7623  0.6380  0.6380  0.4073  0.4073
  0.5759  0.4615  0.4615  0.3854  0.3854  0.3348  0.3348  0.2755  0.2755  0.2853
  0.2853  0.4065  0.4065  0.4297  0.3356  0.3602  0.3602

  free energy =  -0.144052882027E+04  energy without entropy=  -0.144047544172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0730
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4215: real time    3.4232
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5674: real time    3.5932

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4993754E-03  (-0.6052986E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.5446605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1796  2.0107  1.8434  1.8434  1.4623  1.4623  1.1880  1.1880  1.1723  1.0659
  1.0659  0.7961  0.7961  0.7731  0.7731  0.7714  0.6665  0.6665  0.4275  0.4275
  0.5555  0.3852  0.3852  0.4574  0.4574  0.3315  0.3315  0.4290  0.4290  0.3967
  0.3967  0.2674  0.2865  0.2865  0.3017  0.3017  0.3411  0.3411

  free energy =  -0.144052931965E+04  energy without entropy=  -0.144047588325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1264(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.0819
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2305: real time    2.2308
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2897: real time    2.3415

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3998891E-04  (-0.6001616E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.5446605 magnetization 

  free energy =  -0.144052935963E+04  energy without entropy=  -0.144047588629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0662: real time    0.0662
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5567: real time    0.5583
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.66395-17116.80642-17159.20197  -148.97248  -198.54274    -3.50273
  Hartree  2496.09239  2601.31907  2630.60705  -145.90483  -221.96519    -1.87733
  E(xc)   -3988.37553 -3988.61882 -3987.55414     0.38944     1.50688     0.44621
  Local    2430.68598  2215.16226  2222.85134   288.69850   423.72528     0.47108
  n-local -2670.20981 -2670.20981 -2670.20981     0.00000     0.00000     0.00000
  augment  1409.24461  1409.24461  1409.24461     0.00000     0.00000     0.00000
  Kinetic 10489.00106 10482.87876 10497.10735     4.50765     2.34330     2.30417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.85673   -42.66184   -32.78706    -1.28172     7.06753    -2.15860
  in kB     -26.89184   -30.30519   -23.29056    -0.91048     5.02048    -1.53338
  external pressure =      -26.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.13 kB
  Total+kin.    -9.089     -10.705      -4.591      -1.175       7.491       1.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.52935963 eV

  energy  without entropy=    -1440.47588629  energy(sigma->0) =    -1440.51153519
 
 d Force = 0.1011769E+00[-0.345E-01, 0.237E+00]  d Energy = 0.1009103E+00 0.267E-03
 d Force = 0.2289282E+01[ 0.226E+00, 0.435E+01]  d Ewald  = 0.2288857E+01 0.425E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.529360  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.130672 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5323: real time    0.5922
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4619.11       4594.78

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4010: real time   15.8012


--------------------------------------- Iteration   1265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0969
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7058: real time    3.7061
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8321: real time    3.8932

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4462948E-01  (-0.6854542E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.5473341 magnetization 

  free energy =  -0.144057394912E+04  energy without entropy=  -0.144051659790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0633: real time    0.0938
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5868: real time    3.5873
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7464: real time    3.7777

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1175272E-01  (-0.1231584E-01)
 number of electron     896.0000029 magnetization 
 augmentation part      199.5421891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.2697  1.9330  1.7635  1.7635  1.3789  1.3789  1.1121  1.1121  1.0776  1.0776
  0.8294  0.8294  0.8098  0.6452  0.6452  0.6769  0.5525  0.5525  0.4087  0.4087
  0.5313  0.3447  0.3447  0.4185  0.4185  0.4473  0.4128  0.4128  0.4104  0.3194
  0.3194  0.2662  0.2736  0.3067  0.3403

  free energy =  -0.144058570184E+04  energy without entropy=  -0.144052836647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0795
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4988: real time    3.4992
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6549: real time    3.6735

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5136335E-03  (-0.6565454E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.5432613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  2.2702  1.9502  1.7533  1.7533  1.4998  1.3088  1.1509  1.1509  1.0683  1.0683
  0.9709  0.8346  0.8346  0.6874  0.6169  0.6169  0.5462  0.5462  0.4032  0.4032
  0.4963  0.4963  0.5144  0.3414  0.3414  0.4304  0.4304  0.4295  0.2478  0.3104
  0.3104  0.2776  0.3729  0.3729  0.3326  0.3326

  free energy =  -0.144058621548E+04  energy without entropy=  -0.144052915696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1265(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0727
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3365: real time    2.3369
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4079: real time    2.4377

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4315807E-04  (-0.7060443E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.5432613 magnetization 

  free energy =  -0.144058625863E+04  energy without entropy=  -0.144052911238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5589: real time    0.5590
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.97522-17103.95440-17153.44332  -145.86922  -205.70566    -6.06699
  Hartree  2480.31787  2612.36324  2633.64276  -143.92278  -225.13785    -3.17434
  E(xc)   -3988.39170 -3988.50482 -3987.60876     0.26765     1.62168     0.50108
  Local    2466.79334  2191.32120  2214.54666   284.88361   433.73695     4.45407
  n-local -2670.51138 -2670.51138 -2670.51138     0.00000     0.00000     0.00000
  augment  1409.14183  1409.14183  1409.14183     0.00000     0.00000     0.00000
  Kinetic 10489.05910 10483.40335 10496.71071     3.84435     1.99198     2.10814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.19765   -42.37245   -33.15298    -0.79638     6.50711    -2.17803
  in kB     -27.13401   -30.09962   -23.55049    -0.56572     4.62238    -1.54718
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.24 kB
  Total+kin.    -9.533     -10.488      -4.691      -0.921       7.160       1.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.58625863 eV

  energy  without entropy=    -1440.52911238  energy(sigma->0) =    -1440.56720988
 
 d Force = 0.5724138E-01[-0.795E-01, 0.194E+00]  d Energy = 0.5689900E-01 0.342E-03
 d Force = 0.1701205E+01[-0.361E+00, 0.376E+01]  d Ewald  = 0.1700671E+01 0.534E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.586259  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.187571 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5228: real time    0.6247
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4619.39       4592.25

    ORTHCH:  cpu time    0.2559: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5720: real time   15.9275


--------------------------------------- Iteration   1266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.1376
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7752: real time    3.7755
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9015: real time    4.0044

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3442212E-02  (-0.6807038E-02)
 number of electron     896.0000290 magnetization 
 augmentation part      199.5479995 magnetization 

  free energy =  -0.144058277326E+04  energy without entropy=  -0.144052209735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0868
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6032: real time    3.6036
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7503: real time    3.7872

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1202103E-01  (-0.1263507E-01)
 number of electron     896.0000289 magnetization 
 augmentation part      199.5460177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.3008  1.8160  1.8160  1.8061  1.8061  1.3761  1.2051  1.2051  1.1534  1.1534
  0.9405  0.8119  0.8119  0.7129  0.7129  0.7030  0.6296  0.6296  0.5402  0.5402
  0.4522  0.4522  0.2285  0.4278  0.4278  0.3255  0.3255  0.3702  0.3702  0.4393
  0.4393  0.2863  0.2863  0.4318  0.3872  0.3872  0.3393  0.3455

  free energy =  -0.144059479429E+04  energy without entropy=  -0.144053427067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0843
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4340: real time    3.4344
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5825: real time    3.6162

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5425375E-03  (-0.6705947E-03)
 number of electron     896.0000289 magnetization 
 augmentation part      199.5446602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.3017  1.8168  1.8168  1.7966  1.7966  1.5872  1.2132  1.2132  1.1304  1.1304
  0.9446  0.8006  0.8006  0.7299  0.7299  0.6748  0.6748  0.7014  0.5382  0.5382
  0.4495  0.4495  0.4712  0.4712  0.2231  0.2512  0.3249  0.3249  0.2965  0.3711
  0.3711  0.3240  0.3434  0.4151  0.4151  0.4303  0.4158  0.3891  0.3891

  free energy =  -0.144059533683E+04  energy without entropy=  -0.144053480508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1266(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0599
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3279: real time    2.3281
       DOS:  cpu time    0.0019: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    2.3896: real time    2.4173

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4479066E-04  (-0.7045477E-04)
 number of electron     896.0000289 magnetization 
 augmentation part      199.5446602 magnetization 

  free energy =  -0.144059538162E+04  energy without entropy=  -0.144053482426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0405: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.86403-17090.98901-17146.61256  -142.38445  -213.50918    -8.75050
  Hartree  2464.28248  2623.71383  2637.30108  -141.60826  -228.88845    -5.05242
  E(xc)   -3988.44234 -3988.41542 -3987.68427     0.15100     1.72473     0.52132
  Local    2503.93075  2167.15444  2204.75344   280.46453   444.99056     9.31013
  n-local -2671.00984 -2671.00984 -2671.00984     0.00000     0.00000     0.00000
  augment  1409.04494  1409.04494  1409.04494     0.00000     0.00000     0.00000
  Kinetic 10489.30310 10484.25198 10496.37823     3.14346     1.67338     1.91388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.38642   -41.88056   -33.46045    -0.23372     5.99105    -2.05759
  in kB     -27.26811   -29.75020   -23.76890    -0.16602     4.25579    -1.46163
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.25 kB
  Total+kin.    -9.869     -10.132      -4.747      -0.601       6.839       1.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.59538162 eV

  energy  without entropy=    -1440.53482426  energy(sigma->0) =    -1440.57519584
 
 d Force = 0.9453407E-02[-0.128E+00, 0.147E+00]  d Energy = 0.9122987E-02 0.330E-03
 d Force = 0.1093227E+01[-0.966E+00, 0.315E+01]  d Ewald  = 0.1092626E+01 0.601E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1478


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.595382  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.196694 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5208: real time    0.6514
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4620.23       4593.80

    ORTHCH:  cpu time    0.2523: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5813: real time   16.0675


--------------------------------------- Iteration   1267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0859
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6727: real time    3.6730
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8533

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5241650E-01  (-0.5728248E-02)
 number of electron     896.0000528 magnetization 
 augmentation part      199.5521660 magnetization 

  free energy =  -0.144054292033E+04  energy without entropy=  -0.144047955523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0911
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6144: real time    3.6148
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0626: real time    0.0628
    MIXING:  cpu time    0.0068: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.8021

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1079451E-01  (-0.1141240E-01)
 number of electron     896.0000528 magnetization 
 augmentation part      199.5470564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.3389  2.0104  1.8235  1.8235  1.5128  1.2270  1.0820  1.0820  1.0010  1.0010
  0.8534  0.8534  0.6383  0.6383  0.7829  0.6899  0.6899  0.5139  0.5139  0.5976
  0.2285  0.4635  0.4635  0.4798  0.2869  0.2869  0.2862  0.4109  0.4109  0.3438
  0.3438  0.3657  0.3657  0.3492  0.4078  0.3915

  free energy =  -0.144055371484E+04  energy without entropy=  -0.144049025499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0618
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3836: real time    3.3841
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5139: real time    3.5419

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4566898E-03  (-0.6281365E-03)
 number of electron     896.0000527 magnetization 
 augmentation part      199.5483888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.3475  2.0002  1.8238  1.8238  1.4969  1.2792  1.1695  1.1695  1.0544  1.0544
  0.8762  0.8762  0.8243  0.6308  0.6308  0.6725  0.6725  0.6250  0.5131  0.5131
  0.4775  0.4775  0.2322  0.4049  0.4049  0.2900  0.2900  0.3218  0.3218  0.3663
  0.3663  0.4558  0.4558  0.3392  0.3765  0.3765  0.3952

  free energy =  -0.144055417153E+04  energy without entropy=  -0.144049088778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1267(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0576: real time    0.0883
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3076: real time    2.3078
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3923: real time    2.4235

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4839376E-04  (-0.6910588E-04)
 number of electron     896.0000527 magnetization 
 augmentation part      199.5483888 magnetization 

  free energy =  -0.144055421993E+04  energy without entropy=  -0.144049080943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5611: real time    0.5612
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0637: real time    0.0764
    FORHAR:  cpu time    0.0399: real time    0.0401
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0021
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.10262-17078.01463-17138.82472  -138.53966  -221.82055   -11.46107
  Hartree  2448.08329  2635.22495  2641.36062  -139.26555  -233.03186    -7.47759
  E(xc)   -3988.53650 -3988.36058 -3987.78837     0.03917     1.81442     0.50707
  Local    2541.77241  2142.90031  2193.76347   275.71416   457.16215    14.88394
  n-local -2671.68842 -2671.68842 -2671.68842     0.00000     0.00000     0.00000
  augment  1408.93665  1408.93665  1408.93665     0.00000     0.00000     0.00000
  Kinetic 10489.75580 10485.38259 10496.14443     2.44167     1.40852     1.73366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.41087   -41.25061   -33.72782     0.38979     5.53268    -1.81399
  in kB     -27.28548   -29.30271   -23.95883     0.27689     3.93018    -1.28858
  external pressure =      -26.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.18 kB
  Total+kin.   -10.086      -9.683      -4.774      -0.222       6.534       1.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.55421993 eV

  energy  without entropy=    -1440.49080943  energy(sigma->0) =    -1440.53308309
 
 d Force =-0.4102853E-01[-0.179E+00, 0.971E-01]  d Energy =-0.4116170E-01 0.133E-03
 d Force = 0.4771640E+00[-0.158E+01, 0.253E+01]  d Ewald  = 0.4765364E+00 0.628E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.554220  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.155533 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5376: real time    0.7409
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4620.38       4595.62

    ORTHCH:  cpu time    0.2635: real time    0.2635
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4316: real time   15.9294


--------------------------------------- Iteration   1268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0917
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7772: real time    3.7776
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9041: real time    3.9602

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1016706E+00  (-0.4267692E-02)
 number of electron     896.0000583 magnetization 
 augmentation part      199.5571991 magnetization 

  free energy =  -0.144045250091E+04  energy without entropy=  -0.144038620870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6596: real time    3.6600
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8226

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8756852E-02  (-0.9346049E-02)
 number of electron     896.0000583 magnetization 
 augmentation part      199.5539521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.2627  2.0364  1.8469  1.5956  1.5956  1.4994  1.4994  1.0760  1.0760  0.9951
  0.9951  0.8462  0.8462  0.6319  0.6319  0.7634  0.7634  0.6339  0.6339  0.5066
  0.5066  0.4985  0.4985  0.2471  0.2668  0.2798  0.2798  0.3770  0.3770  0.3320
  0.3320  0.4788  0.4788  0.4271  0.4079  0.4079  0.3775  0.3775  0.3579

  free energy =  -0.144046125777E+04  energy without entropy=  -0.144039493621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0766
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3233: real time    3.3236
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4646: real time    3.4952

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3773597E-03  (-0.4732075E-03)
 number of electron     896.0000583 magnetization 
 augmentation part      199.5543794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.3792  1.8196  1.8196  1.7999  1.4930  1.4930  1.2316  1.0150  1.0150  0.8427
  0.8427  0.5830  0.5830  0.6406  0.6406  0.6835  0.6835  0.6870  0.5232  0.5232
  0.4554  0.4554  0.4494  0.4494  0.2952  0.2952  0.2802  0.4244  0.4244  0.3355
  0.3355  0.3180  0.3959  0.3548  0.3787

  free energy =  -0.144046163513E+04  energy without entropy=  -0.144039549040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1268(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0778
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1793: real time    2.1795
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2409: real time    2.2846

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4137118E-04  (-0.5065461E-04)
 number of electron     896.0000583 magnetization 
 augmentation part      199.5543794 magnetization 

  free energy =  -0.144046167650E+04  energy without entropy=  -0.144039545767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.44476-17065.12911-17130.23095  -134.37009  -230.50334   -14.11817
  Hartree  2432.01891  2647.02553  2645.47711  -136.70996  -237.60480   -10.44763
  E(xc)   -3988.67638 -3988.33387 -3987.92065    -0.07090     1.88519     0.45551
  Local    2579.70600  2118.51178  2182.05935   270.42398   470.18395    21.10239
  n-local -2672.57695 -2672.57695 -2672.57695     0.00000     0.00000     0.00000
  augment  1408.82630  1408.82630  1408.82630     0.00000     0.00000     0.00000
  Kinetic 10490.45820 10486.74905 10496.05142     1.76702     1.19979     1.61984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.32015   -40.55875   -33.94584     1.04004     5.16079    -1.38806
  in kB     -27.22103   -28.81124   -24.11371     0.73880     3.66601    -0.98602
  external pressure =      -26.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -8.06 kB
  Total+kin.   -10.215      -9.197      -4.767       0.194       6.265       1.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.46167650 eV

  energy  without entropy=    -1440.39545767  energy(sigma->0) =    -1440.43960355
 
 d Force =-0.9240917E-01[-0.230E+00, 0.455E-01]  d Energy =-0.9254343E-01 0.134E-03
 d Force =-0.1362229E+00[-0.219E+01, 0.191E+01]  d Ewald  =-0.1368185E+00 0.596E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1389


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.461676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.062989 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5337: real time    0.6808
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4618.69       4597.03

    ORTHCH:  cpu time    0.2576: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3605: real time   15.8023


--------------------------------------- Iteration   1269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0608
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.7370: real time    3.7373
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8650: real time    3.8896

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1529716E+00  (-0.4561313E-02)
 number of electron     896.0000434 magnetization 
 augmentation part      199.5648248 magnetization 

  free energy =  -0.144030866350E+04  energy without entropy=  -0.144023932773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0849
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6713: real time    3.6717
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8508

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8701700E-02  (-0.9285861E-02)
 number of electron     896.0000434 magnetization 
 augmentation part      199.5606985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.3753  1.8466  1.8466  1.9251  1.5107  1.5107  1.0972  1.0972  1.0853  0.9944
  0.9944  0.6074  0.6074  0.7251  0.7251  0.7666  0.7666  0.5522  0.5522  0.6159
  0.4538  0.4538  0.4881  0.4881  0.4094  0.4094  0.2741  0.2981  0.2981  0.3212
  0.3212  0.4512  0.3976  0.3976  0.3450  0.3802  0.3802

  free energy =  -0.144031736520E+04  energy without entropy=  -0.144024806558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0640
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3714: real time    3.3716
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5020: real time    3.5310

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3902682E-03  (-0.4831635E-03)
 number of electron     896.0000434 magnetization 
 augmentation part      199.5606933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.3567  1.9288  1.9288  1.9166  1.5104  1.5104  1.1341  1.1341  1.0044  1.0044
  1.0651  0.8270  0.8270  0.7197  0.7197  0.5809  0.5809  0.5713  0.5713  0.5990
  0.4426  0.4426  0.4823  0.4823  0.2818  0.2818  0.4539  0.4539  0.4711  0.3393
  0.3393  0.3223  0.3223  0.4065  0.4065  0.3321  0.3796  0.3796

  free energy =  -0.144031775547E+04  energy without entropy=  -0.144024865289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1269(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1637: real time    2.1640
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2394: real time    2.2631

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3881473E-04  (-0.5032419E-04)
 number of electron     896.0000434 magnetization 
 augmentation part      199.5606933 magnetization 

  free energy =  -0.144031779428E+04  energy without entropy=  -0.144024863233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5577: real time    0.5581
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.62439-17052.42524-17121.01537  -129.92163  -239.42280   -16.65517
  Hartree  2415.97539  2658.71467  2650.32108  -133.81325  -242.51287   -13.85642
  E(xc)   -3988.87375 -3988.33943 -3988.08763    -0.17203     1.93827     0.36422
  Local    2617.57505  2094.47022  2169.12021   264.47016   483.84943    27.76082
  n-local -2673.59371 -2673.59371 -2673.59371     0.00000     0.00000     0.00000
  augment  1408.68672  1408.68672  1408.68672     0.00000     0.00000     0.00000
  Kinetic 10491.41212 10488.24678 10496.07326     1.11656     1.04757     1.60081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.07405   -39.87147   -34.12692     1.67981     4.89961    -0.78576
  in kB     -27.04621   -28.32303   -24.24234     1.19327     3.48048    -0.55817
  external pressure =      -26.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.89 kB
  Total+kin.   -10.222      -8.721      -4.738       0.622       6.047       1.639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.31779428 eV

  energy  without entropy=    -1440.24863233  energy(sigma->0) =    -1440.29474030
 
 d Force =-0.1436797E+00[-0.282E+00,-0.556E-02]  d Energy =-0.1438822E+00 0.203E-03
 d Force =-0.7390597E+00[-0.279E+01, 0.131E+01]  d Ewald  =-0.7395555E+00 0.496E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.317794  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.919107 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5312: real time    0.5999
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4616.30       4593.94

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3604: real time   15.6152


--------------------------------------- Iteration   1270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1072
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7433: real time    3.7436
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8693: real time    3.9412

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2047430E+00  (-0.5545689E-02)
 number of electron     896.0000164 magnetization 
 augmentation part      199.5707454 magnetization 

  free energy =  -0.144011301244E+04  energy without entropy=  -0.144004054189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0761
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6686: real time    3.6688
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8144: real time    3.8398

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9696757E-02  (-0.1027072E-01)
 number of electron     896.0000164 magnetization 
 augmentation part      199.5706153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2934  2.0018  2.0018  1.7884  1.4116  1.4116  1.0940  1.0940  1.0084  1.0084
  0.8870  0.7299  0.7299  0.7537  0.5416  0.5416  0.5644  0.5644  0.4933  0.4933
  0.5700  0.5441  0.2476  0.2881  0.2881  0.4666  0.3758  0.3758  0.3431  0.3698
  0.3698  0.4029  0.4029  0.4019  0.4019

  free energy =  -0.144012270920E+04  energy without entropy=  -0.144005028528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4074: real time    3.4078
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5353: real time    3.5647

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4403980E-03  (-0.5334765E-03)
 number of electron     896.0000164 magnetization 
 augmentation part      199.5684636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.2953  2.0041  2.0041  1.8241  1.4122  1.4122  1.1346  1.1346  1.0148  1.0148
  0.8450  0.7659  0.7659  0.6079  0.6079  0.7235  0.7235  0.4991  0.4991  0.5083
  0.5083  0.2438  0.4680  0.4680  0.4002  0.4002  0.2897  0.2897  0.4289  0.4289
  0.3717  0.3717  0.3696  0.3696  0.3428  0.3784

  free energy =  -0.144012314960E+04  energy without entropy=  -0.144005075575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1270(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0584: real time    0.0889
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.2215: real time    2.2221
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3071: real time    2.3388

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2396496E-04  (-0.5602940E-04)
 number of electron     896.0000164 magnetization 
 augmentation part      199.5684636 magnetization 

  free energy =  -0.144012317356E+04  energy without entropy=  -0.144005085213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17354.35872-17039.98917-17111.38986  -125.25218  -248.45172   -19.02145
  Hartree  2400.25032  2670.66509  2655.11532  -130.68643  -247.58856   -17.72493
  E(xc)   -3989.12236 -3988.37364 -3988.28543    -0.27036     1.97158     0.23779
  Local    2654.83101  2070.53555  2155.93238   257.97650   497.85683    34.85156
  n-local -2674.71357 -2674.71357 -2674.71357     0.00000     0.00000     0.00000
  augment  1408.53574  1408.53574  1408.53574     0.00000     0.00000     0.00000
  Kinetic 10492.60022 10489.84578 10496.22169     0.53256     0.94803     1.65745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.60885   -39.12571   -34.21522     2.30010     4.73616     0.00041
  in kB     -26.71575   -27.79327   -24.30506     1.63389     3.36437     0.00029
  external pressure =      -26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.64 kB
  Total+kin.   -10.059      -8.209      -4.651       1.058       5.870       1.975


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.12317356 eV

  energy  without entropy=    -1440.05085213  energy(sigma->0) =    -1440.09906642
 
 d Force =-0.1942259E+00[-0.332E+00,-0.563E-01]  d Energy =-0.1946207E+00 0.395E-03
 d Force =-0.1326636E+01[-0.337E+01, 0.716E+00]  d Ewald  =-0.1326977E+01 0.341E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.123174  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.724486 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5352: real time    0.6791
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4618.41       4595.62

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4634: real time   15.9775


--------------------------------------- Iteration   1271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0734
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7357: real time    3.7360
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8626: real time    3.9002

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2547086E+00  (-0.7038352E-02)
 number of electron     895.9999964 magnetization 
 augmentation part      199.5806517 magnetization 

  free energy =  -0.143986844100E+04  energy without entropy=  -0.143979278450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0842
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6540: real time    3.6543
       DOS:  cpu time    0.0017: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8015: real time    3.8395

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1146161E-01  (-0.1205331E-01)
 number of electron     895.9999964 magnetization 
 augmentation part      199.5802136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.2502  2.0187  2.0187  1.8021  1.4197  1.4197  1.1898  1.1898  1.0774  1.0774
  0.8851  0.8851  0.8509  0.7116  0.7116  0.6333  0.6333  0.4859  0.4859  0.5012
  0.5012  0.5162  0.5162  0.5478  0.2751  0.2751  0.2768  0.3851  0.3851  0.4500
  0.4424  0.3822  0.3822  0.3494  0.3494  0.3849  0.3849  0.3756

  free energy =  -0.143987990261E+04  energy without entropy=  -0.143980439873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0921
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4406: real time    3.4416
       DOS:  cpu time    0.0018: real time    0.0044
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5891: real time    3.6267

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4948103E-03  (-0.5961597E-03)
 number of electron     895.9999964 magnetization 
 augmentation part      199.5792018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.2595  2.0071  2.0071  1.8081  1.4244  1.4244  1.1887  1.1887  1.1068  1.1068
  0.9069  0.9069  0.8568  0.6546  0.6546  0.7062  0.7062  0.5040  0.5040  0.5091
  0.5091  0.5130  0.5130  0.2482  0.4912  0.4912  0.2817  0.3021  0.3834  0.3834
  0.4460  0.3654  0.3654  0.3975  0.3975  0.3795  0.3795  0.3617  0.3946

  free energy =  -0.143988039742E+04  energy without entropy=  -0.143980479079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1271(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0746
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2783: real time    2.2785
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3387: real time    2.3815

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4160879E-04  (-0.6009559E-04)
 number of electron     895.9999964 magnetization 
 augmentation part      199.5792018 magnetization 

  free energy =  -0.143988043903E+04  energy without entropy=  -0.143980476675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5663: real time    0.5667
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0415: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17374.35130-17027.90012-17101.58997  -120.43019  -257.47193   -21.18328
  Hartree  2385.17030  2682.51406  2660.10016  -127.48996  -253.04951   -21.82629
  E(xc)   -3989.41801 -3988.42988 -3988.50344    -0.36466     1.98473     0.07935
  Local    2690.82663  2047.13663  2142.47495   251.15261   512.35576    42.07121
  n-local -2675.89605 -2675.89605 -2675.89605     0.00000     0.00000     0.00000
  augment  1408.39543  1408.39543  1408.39543     0.00000     0.00000     0.00000
  Kinetic 10494.02020 10491.52574 10496.50007     0.03131     0.88504     1.77052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.88428   -38.28567   -34.15033     2.89911     4.70408     0.91151
  in kB     -26.20105   -27.19654   -24.25897     2.05941     3.34158     0.64750
  external pressure =      -25.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.27 kB
  Total+kin.    -9.694      -7.636      -4.467       1.502       5.756       2.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.88043903 eV

  energy  without entropy=    -1439.80476675  energy(sigma->0) =    -1439.85521493
 
 d Force =-0.2425752E+00[-0.380E+00,-0.105E+00]  d Energy =-0.2427345E+00 0.159E-03
 d Force =-0.1896510E+01[-0.394E+01, 0.145E+00]  d Ewald  =-0.1896632E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1403


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.880439  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.481752 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.6686
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4617.98       4594.64

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5506: real time   15.9437


--------------------------------------- Iteration   1272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0648
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.8047: real time    3.8050
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9290: real time    3.9593

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3012224E+00  (-0.7398635E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5925187 magnetization 

  free energy =  -0.143957917501E+04  energy without entropy=  -0.143950001349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0757
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6487: real time    3.6489
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8185

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1213732E-01  (-0.1270339E-01)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5911309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  2.1030  2.0280  2.0280  1.3495  1.3495  1.3201  1.1121  1.1121  1.1484  1.1484
  0.8506  0.8506  0.7201  0.7201  0.5823  0.5823  0.6372  0.4196  0.4196  0.4864
  0.4864  0.5118  0.5118  0.2706  0.2706  0.2712  0.4757  0.4757  0.3912  0.3912
  0.3414  0.3414  0.4068  0.3691  0.3691  0.3902

  free energy =  -0.143959131233E+04  energy without entropy=  -0.143951210530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0877
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4310: real time    3.4313
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5595: real time    3.6133

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5053809E-03  (-0.6522724E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5910150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  2.1241  2.0609  2.0609  1.4006  1.4006  1.3559  1.1926  1.1926  1.1208  1.1208
  0.8142  0.8142  0.7223  0.7223  0.6004  0.6004  0.5662  0.5662  0.4369  0.4369
  0.2529  0.2529  0.5753  0.2726  0.3270  0.3270  0.4358  0.4358  0.4906  0.4906
  0.4974  0.3561  0.3561  0.3928  0.3928  0.3990  0.3990

  free energy =  -0.143959181771E+04  energy without entropy=  -0.143951281621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1272(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3644: real time    2.3661
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4365: real time    2.4583

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5175151E-04  (-0.7010108E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5910150 magnetization 

  free energy =  -0.143959186946E+04  energy without entropy=  -0.143951286141E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5622: real time    0.5623
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17393.29221-17016.23058-17091.86941  -115.53484  -266.37870   -23.12267
  Hartree  2370.92216  2693.82899  2664.87978  -124.04232  -258.74888   -26.27087
  E(xc)   -3989.75732 -3988.50741 -3988.73994    -0.45499     1.97890    -0.10468
  Local    2724.96820  2024.72730  2129.31468   243.87596   527.07729    49.56254
  n-local -2677.15467 -2677.15467 -2677.15467     0.00000     0.00000     0.00000
  augment  1408.26825  1408.26825  1408.26825     0.00000     0.00000     0.00000
  Kinetic 10495.63702 10493.27998 10496.94757    -0.36675     0.84888     1.88985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.04004   -37.41961   -33.98523     3.47705     4.77749     1.95416
  in kB     -25.60134   -26.58133   -24.14169     2.46995     3.39373     1.38816
  external pressure =      -25.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -6.83 kB
  Total+kin.    -9.222      -7.049      -4.227       1.953       5.688       2.837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.59186946 eV

  energy  without entropy=    -1439.51286141  energy(sigma->0) =    -1439.56553344
 
 d Force =-0.2882380E+00[-0.425E+00,-0.151E+00]  d Energy =-0.2885696E+00 0.332E-03
 d Force =-0.2449521E+01[-0.449E+01,-0.407E+00]  d Ewald  =-0.2449399E+01-0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1466


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.591869  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.193182 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5366: real time    0.6481
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4621.50       4591.27

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6656: real time   16.0788


--------------------------------------- Iteration   1273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1361
    SETDIJ:  cpu time    0.0258: real time    0.0345
     EDDAV:  cpu time    3.7273: real time    3.7276
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.9642

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3417065E+00  (-0.5064232E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6059401 magnetization 

  free energy =  -0.143925011123E+04  energy without entropy=  -0.143916744603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0651
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6557: real time    3.6560
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8184

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9710369E-02  (-0.1029862E-01)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6049098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  2.1262  2.0969  2.0969  1.4009  1.4009  1.3678  1.2509  1.1309  1.1309  1.0632
  0.8520  0.8520  0.8658  0.8658  0.6683  0.6683  0.5864  0.5864  0.3704  0.3704
  0.6060  0.2474  0.2474  0.2763  0.4550  0.4550  0.5094  0.5094  0.3720  0.3720
  0.3457  0.3457  0.4784  0.4784  0.3590  0.3905  0.3905  0.4387  0.4387

  free energy =  -0.143925982160E+04  energy without entropy=  -0.143917704389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0853
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    3.2973: real time    3.2977
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4341: real time    3.4750

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4180286E-03  (-0.5038270E-03)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6042063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  2.0842  2.0842  1.9146  1.5312  1.5312  1.1734  1.1734  1.1167  1.1167  0.8899
  0.8899  0.5930  0.5930  0.7014  0.7014  0.6493  0.6493  0.4739  0.4739  0.2082
  0.3206  0.3206  0.4839  0.4839  0.4728  0.3899  0.3899  0.3183  0.3375  0.3375
  0.4159  0.4159  0.3848  0.3848  0.4090

  free energy =  -0.143926023963E+04  energy without entropy=  -0.143917771238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1273(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0615
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1955: real time    2.1957
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2667: real time    2.2852

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4992940E-04  (-0.5866347E-04)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6042063 magnetization 

  free energy =  -0.143926028956E+04  energy without entropy=  -0.143917770399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17410.86290-17005.04948-17082.49390  -110.65201  -275.08547   -24.83780
  Hartree  2357.53439  2704.85548  2669.55437  -120.49229  -264.56899   -30.95553
  E(xc)   -3990.14292 -3988.60958 -3988.99462    -0.53964     1.95459    -0.31149
  Local    2756.95058  2003.13444  2116.65068   236.36595   541.80845    57.18675
  n-local -2678.43157 -2678.43157 -2678.43157     0.00000     0.00000     0.00000
  augment  1408.14588  1408.14588  1408.14588     0.00000     0.00000     0.00000
  Kinetic 10497.38091 10495.08842 10497.53601    -0.67858     0.83568     1.99237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.05711   -36.49788   -33.66462     4.00343     4.94427     3.07430
  in kB     -24.90311   -25.92657   -23.91394     2.84387     3.51220     2.18385
  external pressure =      -24.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.32 kB
  Total+kin.    -8.626      -6.426      -3.896       2.391       5.655       3.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.26028956 eV

  energy  without entropy=    -1439.17770399  energy(sigma->0) =    -1439.23276104
 
 d Force =-0.3313558E+00[-0.468E+00,-0.195E+00]  d Energy =-0.3315799E+00 0.224E-03
 d Force =-0.2986739E+01[-0.503E+01,-0.940E+00]  d Ewald  =-0.2986346E+01-0.393E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.260290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.861602 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5260: real time    0.6049
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4620.23       4590.84

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2903: real time   15.6528


--------------------------------------- Iteration   1274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0756
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.7664: real time    3.7667
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8919: real time    3.9317

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3826576E+00  (-0.5640661E-02)
 number of electron     895.9999631 magnetization 
 augmentation part      199.6188284 magnetization 

  free energy =  -0.143887758208E+04  energy without entropy=  -0.143879128360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0595: real time    0.0816
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6533: real time    3.6537
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8049: real time    3.8281

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1024375E-01  (-0.1083332E-01)
 number of electron     895.9999631 magnetization 
 augmentation part      199.6190900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  2.0602  2.0602  1.8615  1.8615  1.4457  1.2018  1.2018  1.1561  1.1561  0.9361
  0.9361  0.6167  0.6167  0.7048  0.7048  0.6672  0.6672  0.5704  0.5704  0.2063
  0.3724  0.3724  0.2745  0.3884  0.3884  0.4696  0.4696  0.3399  0.3399  0.3913
  0.3913  0.4852  0.4820  0.4240  0.4240  0.3742  0.4106

  free energy =  -0.143888782583E+04  energy without entropy=  -0.143880173439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3669: real time    3.3672
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5024: real time    3.5323

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4606640E-03  (-0.5439171E-03)
 number of electron     895.9999631 magnetization 
 augmentation part      199.6186139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  2.0785  2.0785  1.8746  1.8746  1.4605  1.2189  1.2189  1.1554  1.1554  0.9269
  0.9269  0.7469  0.7469  0.4565  0.4565  0.7117  0.7117  0.5615  0.5615  0.2119
  0.5683  0.5683  0.5208  0.5208  0.3519  0.3519  0.2798  0.4142  0.4142  0.3362
  0.3362  0.4897  0.4136  0.4136  0.3952  0.3952  0.4081  0.4220

  free energy =  -0.143888828649E+04  energy without entropy=  -0.143880223077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1274(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0762
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3450: real time    2.3452
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4052: real time    2.4493

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4542123E-04  (-0.5677616E-04)
 number of electron     895.9999631 magnetization 
 augmentation part      199.6186139 magnetization 

  free energy =  -0.143888833191E+04  energy without entropy=  -0.143880228503E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5634: real time    0.5638
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0400: real time    0.0426
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17426.74026-16994.42115-17073.73498  -105.87402  -283.52313   -26.34144
  Hartree  2345.44421  2715.61371  2674.25663  -116.84763  -270.47327   -35.91130
  E(xc)   -3990.56517 -3988.73273 -3989.26366    -0.62086     1.91626    -0.53438
  Local    2786.11370  1982.49419  2104.63069   228.72843   556.48161    65.00152
  n-local -2679.79210 -2679.79210 -2679.79210     0.00000     0.00000     0.00000
  augment  1408.03929  1408.03929  1408.03929     0.00000     0.00000     0.00000
  Kinetic 10499.18835 10496.98860 10498.30872    -0.89536     0.83092     2.01876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.94344   -35.44167   -33.18688     4.49056     5.23239     4.23316
  in kB     -24.11200   -25.17628   -23.57457     3.18991     3.71687     3.00706
  external pressure =      -24.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -5.70 kB
  Total+kin.    -7.908      -5.711      -3.477       2.822       5.678       3.847


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.88833191 eV

  energy  without entropy=    -1438.80228503  energy(sigma->0) =    -1438.85964962
 
 d Force =-0.3717060E+00[-0.508E+00,-0.235E+00]  d Energy =-0.3719576E+00 0.252E-03
 d Force =-0.3510055E+01[-0.556E+01,-0.146E+01]  d Ewald  =-0.3509420E+01-0.635E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.888332  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.489644 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5325: real time    0.6279
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4623.19       4591.27

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5700: real time   15.8806


--------------------------------------- Iteration   1275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1292
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.7540: real time    3.7544
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9762

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4208817E+00  (-0.5855221E-02)
 number of electron     895.9999531 magnetization 
 augmentation part      199.6359331 magnetization 

  free energy =  -0.143846740480E+04  energy without entropy=  -0.143837814136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0861
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6425: real time    3.6429
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7915: real time    3.8217

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1090466E-01  (-0.1145901E-01)
 number of electron     895.9999531 magnetization 
 augmentation part      199.6329343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  2.0052  2.0052  1.8809  1.6795  1.3126  1.3126  1.1209  1.1209  0.9277  0.9277
  0.7846  0.7846  0.7189  0.7189  0.5536  0.5536  0.1782  0.4467  0.4467  0.4773
  0.4773  0.5644  0.5644  0.4268  0.4268  0.3375  0.3375  0.4641  0.4641  0.3874
  0.3874  0.4199  0.4199  0.3755  0.3755

  free energy =  -0.143847830945E+04  energy without entropy=  -0.143838907396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0767
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4373: real time    3.4375
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5751: real time    3.6081

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4949360E-03  (-0.5919025E-03)
 number of electron     895.9999531 magnetization 
 augmentation part      199.6335519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  2.0262  2.0262  1.8593  1.7013  1.3099  1.3099  1.1522  1.1522  0.8893  0.8893
  0.8567  0.8567  0.6361  0.6361  0.6475  0.6475  0.1711  0.6143  0.6143  0.4477
  0.4477  0.4432  0.4432  0.4351  0.4351  0.3486  0.3486  0.3414  0.3414  0.4638
  0.4638  0.4052  0.4052  0.4479  0.4167  0.3872

  free energy =  -0.143847880439E+04  energy without entropy=  -0.143838954484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1275(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.0926
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2284: real time    2.2287
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3113: real time    2.3480

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4783144E-04  (-0.6324642E-04)
 number of electron     895.9999531 magnetization 
 augmentation part      199.6335519 magnetization 

  free energy =  -0.143847885222E+04  energy without entropy=  -0.143838956123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5579: real time    0.5584
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17440.60442-16984.40732-17065.86263  -101.29648  -291.64207   -27.65994
  Hartree  2334.65739  2725.86676  2678.22669  -113.21895  -276.44464   -41.02166
  E(xc)   -3991.02899 -3988.88477 -3989.54888    -0.69521     1.86381    -0.77282
  Local    2812.02681  1962.99296  2094.20837   221.16793   570.99324    72.86763
  n-local -2681.13491 -2681.13491 -2681.13491     0.00000     0.00000     0.00000
  augment  1407.92289  1407.92289  1407.92289     0.00000     0.00000     0.00000
  Kinetic 10501.01309 10498.99185 10499.27964    -1.04247     0.83258     1.98215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.77961   -34.28402   -32.54031     4.91483     5.60292     5.39536
  in kB     -23.28527   -24.35393   -23.11527     3.49129     3.98008     3.83264
  external pressure =      -23.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.00 kB
  Total+kin.    -7.122      -4.928      -2.965       3.228       5.731       4.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.47885222 eV

  energy  without entropy=    -1438.38956123  energy(sigma->0) =    -1438.44908856
 
 d Force =-0.4094284E+00[-0.546E+00,-0.273E+00]  d Energy =-0.4094797E+00 0.513E-04
 d Force =-0.4022715E+01[-0.609E+01,-0.196E+01]  d Ewald  =-0.4021818E+01-0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.478852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.080165 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5229: real time    0.6024
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4624.59       4592.39

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4983: real time   15.8697


--------------------------------------- Iteration   1276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0613
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7307: real time    3.7311
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8573: real time    3.8814

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4543658E+00  (-0.5440452E-02)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6491927 magnetization 

  free energy =  -0.143802443860E+04  energy without entropy=  -0.143793208865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0789
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6712: real time    3.6716
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8171: real time    3.8455

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9851047E-02  (-0.1044785E-01)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6500319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  2.0287  2.0287  1.8544  1.7489  1.2748  1.2748  1.3105  1.3105  0.9179  0.9179
  0.8640  0.8640  0.7942  0.7942  0.4714  0.4714  0.6209  0.6209  0.6287  0.6287
  0.1921  0.4976  0.4976  0.5069  0.5069  0.4269  0.4269  0.3441  0.3441  0.4134
  0.4134  0.3343  0.3627  0.3627  0.4350  0.4350  0.3694  0.3851

  free energy =  -0.143803428965E+04  energy without entropy=  -0.143794200841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.1006
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3665: real time    3.3677
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5204: real time    3.5638

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4251392E-03  (-0.5709288E-03)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6498149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  2.0327  2.0327  1.8573  1.8573  1.2739  1.2739  1.2832  1.2832  1.0518  0.8043
  0.8043  0.8691  0.8691  0.6782  0.6782  0.5383  0.5383  0.7362  0.6242  0.6242
  0.1968  0.5540  0.5540  0.4701  0.4701  0.3997  0.3997  0.3380  0.3380  0.4603
  0.4603  0.4386  0.4386  0.3436  0.3436  0.3974  0.3974  0.3620  0.3620

  free energy =  -0.143803471479E+04  energy without entropy=  -0.143794253749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1276(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0708
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.3842: real time    2.3847
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4611: real time    2.4850

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2614276E-04  (-0.7142679E-04)
 number of electron     895.9999528 magnetization 
 augmentation part      199.6498149 magnetization 

  free energy =  -0.143803474093E+04  energy without entropy=  -0.143794252897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5668: real time    0.5671
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17452.14180-16975.06825-17059.14077   -97.01625  -299.41152   -28.83156
  Hartree  2325.47348  2735.81027  2681.61071  -109.51450  -282.51208   -46.28185
  E(xc)   -3991.52245 -3989.06564 -3989.84497    -0.76255     1.79691    -1.01834
  Local    2834.14390  1944.54716  2085.54124   213.71979   585.33024    80.80004
  n-local -2682.51921 -2682.51921 -2682.51921     0.00000     0.00000     0.00000
  augment  1407.82534  1407.82534  1407.82534     0.00000     0.00000     0.00000
  Kinetic 10502.77148 10501.10541 10500.45253    -1.12393     0.83585     1.86425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.60073   -32.99640   -31.70660     5.30255     6.03940     6.53254
  in kB     -22.44784   -23.43926   -22.52304     3.76671     4.29014     4.64045
  external pressure =      -22.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -4.23 kB
  Total+kin.    -6.291      -4.054      -2.351       3.627       5.804       4.836


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.03474093 eV

  energy  without entropy=    -1437.94252897  energy(sigma->0) =    -1438.00400361
 
 d Force =-0.4442905E+00[-0.580E+00,-0.308E+00]  d Energy =-0.4441113E+00-0.179E-03
 d Force =-0.4524132E+01[-0.660E+01,-0.245E+01]  d Ewald  =-0.4523024E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.034741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.636054 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5276: real time    0.6330
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4623.47       4595.48

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6002: real time   15.9333


--------------------------------------- Iteration   1277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1028
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7771: real time    3.7774
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9027: real time    3.9705

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4863342E+00  (-0.5359405E-02)
 number of electron     895.9999556 magnetization 
 augmentation part      199.6666094 magnetization 

  free energy =  -0.143754838058E+04  energy without entropy=  -0.143745333257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6743: real time    3.6747
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.8200: real time    3.8469

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9621013E-02  (-0.1031495E-01)
 number of electron     895.9999556 magnetization 
 augmentation part      199.6641275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.0608  1.9666  1.7323  1.7323  1.5970  1.3432  1.1434  1.1434  1.0262  1.0262
  0.9766  0.9766  0.7722  0.6152  0.6152  0.5826  0.5826  0.4883  0.4883  0.4313
  0.4313  0.2437  0.5354  0.3537  0.3537  0.3042  0.4010  0.4010  0.4520  0.4520
  0.3428  0.4386  0.4057  0.4057  0.4009  0.4009

  free energy =  -0.143755800159E+04  energy without entropy=  -0.143746305602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0807
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3499: real time    3.3502
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4953: real time    3.5248

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4302804E-03  (-0.5483374E-03)
 number of electron     895.9999556 magnetization 
 augmentation part      199.6646831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1382  1.9640  1.7697  1.7697  1.5996  1.3109  1.1507  1.1507  1.0504  1.0504
  0.9904  0.9904  0.9171  0.6945  0.6945  0.5600  0.5600  0.5646  0.5646  0.2415
  0.2415  0.3860  0.3860  0.4766  0.4766  0.3988  0.3988  0.4090  0.4090  0.4683
  0.3394  0.4163  0.4163  0.4054  0.4054  0.3802  0.3802

  free energy =  -0.143755843187E+04  energy without entropy=  -0.143746335367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1277(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0695
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2593: real time    2.2596
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3351: real time    2.3570

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1492327E-04  (-0.6957689E-04)
 number of electron     895.9999556 magnetization 
 augmentation part      199.6646831 magnetization 

  free energy =  -0.143755844680E+04  energy without entropy=  -0.143746338257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17461.05563-16966.46491-17053.81735   -93.12783  -306.81654   -29.90510
  Hartree  2317.64275  2745.10133  2684.28615  -106.12304  -288.48254   -51.57146
  E(xc)   -3992.05686 -3989.29484 -3990.16493    -0.82123     1.71217    -1.26838
  Local    2852.31321  1927.43413  2078.84331   206.86136   599.23425    88.64553
  n-local -2683.92708 -2683.92708 -2683.92708     0.00000     0.00000     0.00000
  augment  1407.69929  1407.69929  1407.69929     0.00000     0.00000     0.00000
  Kinetic 10504.44778 10503.35271 10501.83706    -1.15084     0.85892     1.68827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.56801   -31.73084   -30.87503     5.63843     6.50626     7.58887
  in kB     -21.71423   -22.54027   -21.93233     4.00530     4.62177     5.39081
  external pressure =      -22.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -3.50 kB
  Total+kin.    -5.526      -3.199      -1.770       4.005       5.874       5.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.55844680 eV

  energy  without entropy=    -1437.46338257  energy(sigma->0) =    -1437.52675872
 
 d Force =-0.4761970E+00[-0.612E+00,-0.340E+00]  d Energy =-0.4762941E+00 0.972E-04
 d Force =-0.5014384E+01[-0.710E+01,-0.292E+01]  d Ewald  =-0.5013085E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0061
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.558447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.159759 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.6832
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4621.36       4589.30

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5009: real time   15.8962


--------------------------------------- Iteration   1278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.1450
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7523: real time    3.7527
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8870: real time    3.9880

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5166444E+00  (-0.6271242E-02)
 number of electron     895.9999525 magnetization 
 augmentation part      199.6809829 magnetization 

  free energy =  -0.143704178750E+04  energy without entropy=  -0.143694394456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6588: real time    3.6591
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7956: real time    3.8145

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1040503E-01  (-0.1128592E-01)
 number of electron     895.9999525 magnetization 
 augmentation part      199.6816726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1694  1.9930  1.7578  1.7578  1.7085  1.3303  1.3303  1.3932  1.0499  1.0499
  1.1342  1.1342  0.7710  0.7710  0.7975  0.6123  0.6123  0.2471  0.2471  0.3867
  0.3867  0.5584  0.5584  0.5225  0.5225  0.4313  0.4313  0.3326  0.3326  0.3951
  0.3951  0.3760  0.3760  0.4564  0.4564  0.4609  0.4388  0.4388  0.3966

  free energy =  -0.143705219253E+04  energy without entropy=  -0.143695415989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0778
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.3957: real time    3.3960
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5422: real time    3.5695

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4393645E-03  (-0.6618805E-03)
 number of electron     895.9999525 magnetization 
 augmentation part      199.6814804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1572  1.9613  1.7814  1.6711  1.2753  1.2753  1.2949  1.2949  1.0872  1.0872
  0.9715  0.8371  0.8371  0.5979  0.5979  0.5284  0.5284  0.5594  0.5594  0.2210
  0.4442  0.4442  0.5187  0.4567  0.4567  0.3606  0.3606  0.3287  0.3287  0.3247
  0.4251  0.4251  0.3986  0.3986  0.4022

  free energy =  -0.143705263190E+04  energy without entropy=  -0.143695474967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1278(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0937
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4830: real time    2.4834
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5633: real time    2.6050

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2785891E-04  (-0.9254061E-04)
 number of electron     895.9999525 magnetization 
 augmentation part      199.6814804 magnetization 

  free energy =  -0.143705265976E+04  energy without entropy=  -0.143695459113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0660: real time    0.0662
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17467.07546-16958.66089-17050.11647   -89.72205  -313.85623   -30.93645
  Hartree  2311.80591  2753.57108  2686.46805  -102.54416  -294.40517   -57.00870
  E(xc)   -3992.63079 -3989.55768 -3990.50776    -0.87437     1.62354    -1.53553
  Local    2865.71259  1911.93523  2074.17633   200.17742   612.81381    96.54789
  n-local -2685.31250 -2685.31250 -2685.31250     0.00000     0.00000     0.00000
  augment  1407.54618  1407.54618  1407.54618     0.00000     0.00000     0.00000
  Kinetic 10506.03953 10505.70609 10503.45272    -1.13063     0.88293     1.50984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.54602   -30.40397   -29.92492     5.90620     7.05888     8.57704
  in kB     -20.98826   -21.59771   -21.25742     4.19552     5.01433     6.09277
  external pressure =      -21.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -2.72 kB
  Total+kin.    -4.730      -2.303      -1.140       4.349       5.983       5.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.05265976 eV

  energy  without entropy=    -1436.95459113  energy(sigma->0) =    -1437.01997021
 
 d Force =-0.5054358E+00[-0.642E+00,-0.369E+00]  d Energy =-0.5057870E+00 0.351E-03
 d Force =-0.5486344E+01[-0.759E+01,-0.338E+01]  d Ewald  =-0.5484943E+01-0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1387


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0065
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.052660  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.653972 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5310: real time    0.6043
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4618.97       4587.19

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7622: real time   16.1555


--------------------------------------- Iteration   1279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1246
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8259: real time    3.8263
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9525: real time    4.0416

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5426414E+00  (-0.6783118E-02)
 number of electron     895.9999531 magnetization 
 augmentation part      199.7008894 magnetization 

  free energy =  -0.143650999054E+04  energy without entropy=  -0.143640807866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6491: real time    3.6493
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8131

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9681973E-02  (-0.1059443E-01)
 number of electron     895.9999531 magnetization 
 augmentation part      199.6989790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2205  1.9348  1.9348  1.6051  1.3341  1.3341  1.2894  1.2894  1.0899  1.0899
  0.8096  0.8096  0.9397  0.9397  0.9006  0.5837  0.5837  0.2101  0.5480  0.5480
  0.4419  0.4419  0.3646  0.3646  0.3245  0.3245  0.4626  0.4626  0.3655  0.3655
  0.4853  0.4853  0.4985  0.3725  0.4168  0.4168  0.4234

  free energy =  -0.143651967252E+04  energy without entropy=  -0.143641818028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.1271
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.5026: real time    3.5029
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6321: real time    3.7253

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4490127E-03  (-0.6706180E-03)
 number of electron     895.9999531 magnetization 
 augmentation part      199.7001208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  1.9977  1.9977  1.7728  1.7728  1.5962  1.2719  1.2719  1.0663  1.0663  1.1707
  1.1234  0.8739  0.8739  0.9432  0.8449  0.5647  0.5647  0.5632  0.5632  0.4499
  0.4499  0.2090  0.5382  0.5382  0.2551  0.4993  0.4585  0.4585  0.3576  0.3576
  0.3501  0.3501  0.4200  0.4200  0.3441  0.3702  0.3702  0.4161

  free energy =  -0.143652012153E+04  energy without entropy=  -0.143641821412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1279(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0725
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4267: real time    2.4276
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4882: real time    2.5281

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3208691E-04  (-0.7871469E-04)
 number of electron     895.9999531 magnetization 
 augmentation part      199.7001208 magnetization 

  free energy =  -0.143652015362E+04  energy without entropy=  -0.143641845883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17469.96217-16951.72454-17048.23466   -86.88406  -320.53793   -31.98762
  Hartree  2308.27230  2761.37543  2687.37950   -99.34784  -300.22274   -62.43516
  E(xc)   -3993.19945 -3989.83418 -3990.83913    -0.92257     1.52815    -1.79996
  Local    2873.81344  1898.11099  2072.60592   194.32428   625.96438   104.40413
  n-local -2686.78931 -2686.78931 -2686.78931     0.00000     0.00000     0.00000
  augment  1407.45491  1407.45491  1407.45491     0.00000     0.00000     0.00000
  Kinetic 10507.53958 10508.24296 10505.33086    -1.06230     0.90568     1.33561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.50217   -28.79522   -28.72337     6.10752     7.63755     9.51700
  in kB     -20.24675   -20.45492   -20.40388     4.33853     5.42540     6.76048
  external pressure =      -20.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     -1.82 kB
  Total+kin.    -3.879      -1.209      -0.366       4.656       6.094       6.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.52015362 eV

  energy  without entropy=    -1436.41845883  energy(sigma->0) =    -1436.48625535
 
 d Force =-0.5319732E+00[-0.669E+00,-0.395E+00]  d Energy =-0.5325061E+00 0.533E-03
 d Force =-0.5932654E+01[-0.805E+01,-0.381E+01]  d Ewald  =-0.5931213E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0068
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.520154  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.121466 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5271: real time    0.5983
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4617.14       4589.72

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.7944: real time   16.2047


--------------------------------------- Iteration   1280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0804
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7550: real time    3.7554
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8788: real time    3.9242

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5659077E+00  (-0.7040500E-02)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7205263 magnetization 

  free energy =  -0.143595421388E+04  energy without entropy=  -0.143584835593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0647
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6727: real time    3.6731
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8059: real time    3.8318

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1002565E-01  (-0.1074392E-01)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7168963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.1304  2.1304  1.9222  1.6745  1.3454  1.2315  1.2315  1.0079  1.0079  1.0628
  1.0628  0.7379  0.7379  0.8733  0.7252  0.7252  0.2253  0.5764  0.5764  0.4742
  0.4742  0.2882  0.2882  0.4184  0.4184  0.5116  0.5116  0.3572  0.3572  0.3493
  0.4004  0.4004  0.4448  0.4448  0.4029

  free energy =  -0.143596423953E+04  energy without entropy=  -0.143585808064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1123
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4826: real time    3.4830
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0585: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6537: real time    3.6893

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4688815E-03  (-0.6283925E-03)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7200940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.0863  2.0863  1.9526  1.6430  1.2832  1.2326  1.2326  1.0332  1.0332  1.0670
  1.0670  0.9382  0.7315  0.7315  0.7874  0.7874  0.5905  0.5905  0.4991  0.4991
  0.4423  0.4423  0.2237  0.5241  0.5241  0.4157  0.4157  0.3125  0.3125  0.4451
  0.4451  0.3698  0.3698  0.3965  0.3675  0.3258

  free energy =  -0.143596470841E+04  energy without entropy=  -0.143585845638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1280(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3849: real time    2.3851
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4469: real time    2.4788

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.2194014E-05  (-0.7905714E-04)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7200940 magnetization 

  free energy =  -0.143596470621E+04  energy without entropy=  -0.143585848431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5667: real time    0.5671
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0406: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17469.51809-16945.73036-17048.33469   -84.69089  -326.87516   -33.12185
  Hartree  2306.84672  2768.36082  2686.83628   -96.40196  -305.76113   -67.76810
  E(xc)   -3993.78723 -3990.13805 -3991.17332    -0.96016     1.43513    -2.05726
  Local    2876.54728  1886.05627  2074.40370   189.29491   638.52484   112.17162
  n-local -2688.22129 -2688.22129 -2688.22129     0.00000     0.00000     0.00000
  augment  1407.38538  1407.38538  1407.38538     0.00000     0.00000     0.00000
  Kinetic 10508.94260 10510.88460 10507.32642    -0.97085     0.92246     1.14151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.43610   -27.03411   -27.40901     6.27105     8.24614    10.36592
  in kB     -19.48946   -19.20390   -19.47021     4.45469     5.85771     7.36351
  external pressure =      -19.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =     -0.84 kB
  Total+kin.    -2.971      -0.008       0.450       4.946       6.215       6.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.96470621 eV

  energy  without entropy=    -1435.85848431  energy(sigma->0) =    -1435.92929891
 
 d Force =-0.5550943E+00[-0.692E+00,-0.418E+00]  d Energy =-0.5554474E+00 0.353E-03
 d Force =-0.6339780E+01[-0.847E+01,-0.421E+01]  d Ewald  =-0.6338346E+01-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1423


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0071
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.964706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.566019 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5273: real time    0.6445
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4619.25       4586.06

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7505: real time   16.1242


--------------------------------------- Iteration   1281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0630
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7761: real time    3.7765
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    3.9289

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5845660E+00  (-0.7426626E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.7391869 magnetization 

  free energy =  -0.143538014241E+04  energy without entropy=  -0.143526857605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0780
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6136: real time    3.6139
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7508: real time    3.7870

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1037390E-01  (-0.1106453E-01)
 number of electron     895.9999798 magnetization 
 augmentation part      199.7376318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.0586  2.0586  1.9797  1.6511  1.1312  1.1312  1.2480  1.2480  1.1939  1.1939
  1.1053  1.1053  0.9672  0.6890  0.6890  0.6867  0.5482  0.5482  0.6136  0.6136
  0.6290  0.5597  0.4799  0.4799  0.4145  0.4145  0.2359  0.2597  0.4589  0.4589
  0.3087  0.3087  0.3696  0.3696  0.4170  0.3783  0.3783  0.3724

  free energy =  -0.143539051632E+04  energy without entropy=  -0.143527905520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5198: real time    3.5247
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6494: real time    3.6886

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4507712E-03  (-0.6759480E-03)
 number of electron     895.9999798 magnetization 
 augmentation part      199.7395090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.0740  2.0740  1.9648  1.6549  1.4726  1.4726  1.2455  1.2455  1.0901  1.0901
  1.0634  1.0634  0.9317  0.7185  0.7185  0.6895  0.6637  0.6637  0.6316  0.6316
  0.6157  0.4698  0.4698  0.4904  0.4904  0.4056  0.4056  0.2581  0.2599  0.3780
  0.3780  0.3016  0.3016  0.4049  0.4049  0.3780  0.3780  0.3654  0.3969

  free energy =  -0.143539096709E+04  energy without entropy=  -0.143527981737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1281(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0660
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3566: real time    2.3569
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4195: real time    2.4519

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3124179E-04  (-0.8247233E-04)
 number of electron     895.9999798 magnetization 
 augmentation part      199.7395090 magnetization 

  free energy =  -0.143539099833E+04  energy without entropy=  -0.143527989138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5586: real time    0.5593
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17465.59501-16940.75854-17050.54212   -83.20918  -332.88382   -34.40215
  Hartree  2307.75994  2774.81427  2685.67869   -93.68056  -311.38715   -73.25012
  E(xc)   -3994.39441 -3990.45942 -3991.51204    -0.99330     1.34461    -2.31219
  Local    2873.62533  1875.65736  2078.84864   185.06213   650.85959   120.12474
  n-local -2689.56284 -2689.56284 -2689.56284     0.00000     0.00000     0.00000
  augment  1407.32343  1407.32343  1407.32343     0.00000     0.00000     0.00000
  Kinetic 10510.24343 10513.50142 10509.35269    -0.84003     0.93728     0.95221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.23160   -25.11581   -26.04503     6.33905     8.87052    11.11250
  in kB     -18.63383   -17.84122   -18.50130     4.50300     6.30125     7.89385
  external pressure =      -18.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      0.21 kB
  Total+kin.    -1.923       1.302       1.265       5.174       6.342       6.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.39099833 eV

  energy  without entropy=    -1435.27989138  energy(sigma->0) =    -1435.35396268
 
 d Force =-0.5734676E+00[-0.710E+00,-0.437E+00]  d Energy =-0.5737079E+00 0.240E-03
 d Force =-0.6689145E+01[-0.883E+01,-0.454E+01]  d Ewald  =-0.6687782E+01-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0757: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0073
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.390998  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.992311 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5310: real time    0.5846
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4620.52       4586.48

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.6619: real time   15.9613


--------------------------------------- Iteration   1282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1029
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8551: real time    3.8568
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9799: real time    4.0494

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.5962433E+00  (-0.7125724E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7593151 magnetization 

  free energy =  -0.143479472377E+04  energy without entropy=  -0.143468006888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6486: real time    3.6499
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7820: real time    3.8097

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1009358E-01  (-0.1081033E-01)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7620438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.1014  2.1014  1.6911  1.6911  1.5724  1.5724  1.2133  1.2133  0.9090  0.9090
  1.0294  0.8754  0.8754  0.7214  0.7214  0.7376  0.7376  0.4786  0.4786  0.4215
  0.4215  0.2382  0.4901  0.4741  0.4741  0.3245  0.3245  0.3174  0.3174  0.3111
  0.4114  0.4114  0.3987  0.3987  0.4102  0.3806

  free energy =  -0.143480481736E+04  energy without entropy=  -0.143468986437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0589
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5024: real time    3.5034
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6396: real time    3.6574

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4059186E-03  (-0.6831562E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7594139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.0929  2.0929  1.6612  1.6612  1.6507  1.6507  1.3001  1.3001  0.9621  0.9621
  1.0436  0.9085  0.9085  0.7187  0.7187  0.7317  0.7317  0.4796  0.4796  0.4932
  0.4932  0.4104  0.4104  0.2325  0.4891  0.2945  0.3213  0.3213  0.4565  0.4225
  0.4225  0.3922  0.3922  0.3537  0.3537  0.3810  0.3772

  free energy =  -0.143480522328E+04  energy without entropy=  -0.143469023491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1282(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0732
    SETDIJ:  cpu time    0.0254: real time    0.0265
     EDDAV:  cpu time    2.5150: real time    2.5153
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5859: real time    2.6195

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1612285E-04  (-0.9299918E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7594139 magnetization 

  free energy =  -0.143480523940E+04  energy without entropy=  -0.143469019788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5625: real time    0.5629
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17458.10101-16936.89142-17054.93967   -82.49165  -338.58206   -35.88937
  Hartree  2311.23768  2780.02534  2683.42360   -91.44996  -316.62271   -78.70974
  E(xc)   -3995.01084 -3990.80497 -3991.84943    -1.02007     1.26045    -2.54985
  Local    2864.68452  1867.70598  2086.54860   182.04465   662.46953   128.13564
  n-local -2690.86115 -2690.86115 -2690.86115     0.00000     0.00000     0.00000
  augment  1407.26903  1407.26903  1407.26903     0.00000     0.00000     0.00000
  Kinetic 10511.48701 10516.14482 10511.37505    -0.69123     0.94147     0.75290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.92624   -23.04385   -24.66546     6.39175     9.46667    11.73959
  in kB     -17.70656   -16.36939   -17.52131     4.54043     6.72473     8.33931
  external pressure =      -17.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      1.34 kB
  Total+kin.    -0.763       2.721       2.056       5.395       6.452       6.909


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.80523940 eV

  energy  without entropy=    -1434.69019788  energy(sigma->0) =    -1434.76689223
 
 d Force =-0.5857422E+00[-0.722E+00,-0.450E+00]  d Energy =-0.5857589E+00 0.168E-04
 d Force =-0.6964584E+01[-0.912E+01,-0.481E+01]  d Ewald  =-0.6963358E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0075
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.805239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.406552 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5337: real time    0.6576
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4620.52       4583.81

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.9409: real time   16.2951


--------------------------------------- Iteration   1283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0720
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8246: real time    3.8250
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9505: real time    3.9869

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5997886E+00  (-0.6372768E-02)
 number of electron     895.9999941 magnetization 
 augmentation part      199.7813442 magnetization 

  free energy =  -0.143420543468E+04  energy without entropy=  -0.143408843525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0641
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6884: real time    3.6886
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8179: real time    3.8483

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9201955E-02  (-0.9909917E-02)
 number of electron     895.9999941 magnetization 
 augmentation part      199.7802176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.0838  2.0838  1.8013  1.7114  1.7114  1.5292  1.4184  1.4184  1.1585  0.9761
  0.9761  0.9582  0.9582  0.7889  0.7093  0.7093  0.6581  0.6581  0.4702  0.4702
  0.5393  0.5393  0.4138  0.4138  0.5342  0.2433  0.3139  0.3139  0.2848  0.4207
  0.4207  0.4488  0.4024  0.4024  0.3505  0.3505  0.3545  0.3545  0.3849

  free energy =  -0.143421463663E+04  energy without entropy=  -0.143409788113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0702: real time    0.0944
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4025: real time    3.4030
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5676: real time    3.5922

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3563175E-03  (-0.5813162E-03)
 number of electron     895.9999941 magnetization 
 augmentation part      199.7801336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.0742  2.0742  1.8322  1.7323  1.7323  1.4073  1.4073  1.3721  1.0298  1.0298
  1.0041  0.7010  0.7010  0.7514  0.7514  0.4956  0.4956  0.5504  0.5504  0.4108
  0.4108  0.5164  0.2598  0.2598  0.4115  0.4115  0.3434  0.3434  0.4125  0.4125
  0.4202  0.4202  0.3319  0.3319  0.3575

  free energy =  -0.143421499295E+04  energy without entropy=  -0.143409826877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1283(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2988: real time    2.2991
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3604: real time    2.3873

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3659548E-04  (-0.7793469E-04)
 number of electron     895.9999941 magnetization 
 augmentation part      199.7801336 magnetization 

  free energy =  -0.143421502955E+04  energy without entropy=  -0.143409832580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17447.00742-16934.21214-17061.56543   -82.57582  -343.98476   -37.63887
  Hartree  2317.29426  2784.61136  2679.04177   -89.42886  -321.56309   -83.98935
  E(xc)   -3995.64709 -3991.18109 -3992.18782    -1.03785     1.18102    -2.76492
  Local    2849.51375  1861.48118  2098.46996   179.96586   673.39456   136.07148
  n-local -2692.06444 -2692.06444 -2692.06444     0.00000     0.00000     0.00000
  augment  1407.19058  1407.19058  1407.19058     0.00000     0.00000     0.00000
  Kinetic 10512.73625 10518.76679 10513.29770    -0.54348     0.98250     0.53731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.61558   -21.03923   -23.44915     6.37985    10.01023    12.21565
  in kB     -16.77552   -14.94539   -16.65730     4.53198     7.11085     8.67749
  external pressure =      -16.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      2.41 kB
  Total+kin.     0.441       4.091       2.696       5.570       6.533       7.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.21502955 eV

  energy  without entropy=    -1434.09832580  energy(sigma->0) =    -1434.17612830
 
 d Force =-0.5902395E+00[-0.725E+00,-0.456E+00]  d Energy =-0.5902099E+00-0.297E-04
 d Force =-0.7148504E+01[-0.931E+01,-0.499E+01]  d Ewald  =-0.7147414E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0075
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.215030  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.816342 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5294: real time    0.6775
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4618.69       4581.28

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.6450: real time   16.0121


--------------------------------------- Iteration   1284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0676
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7612: real time    3.7614
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8863: real time    3.9192

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5958625E+00  (-0.6754677E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8006347 magnetization 

  free energy =  -0.143361913044E+04  energy without entropy=  -0.143350351714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6873: real time    3.6877
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8250: real time    3.8462

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9553352E-02  (-0.1037177E-01)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8022656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.0242  2.0242  1.8640  1.8640  1.7664  1.5023  1.5023  1.4228  1.0693  1.0198
  1.0198  0.7719  0.7719  0.7865  0.7865  0.6502  0.6502  0.6054  0.4211  0.4211
  0.5031  0.5031  0.2361  0.4490  0.4490  0.3304  0.3304  0.4171  0.4171  0.3322
  0.3322  0.3562  0.3562  0.3754  0.3754  0.4161  0.3689

  free energy =  -0.143362868379E+04  energy without entropy=  -0.143351305636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0628
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5184: real time    3.5187
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6470: real time    3.6759

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3878330E-03  (-0.6424324E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8017291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  1.9689  1.9689  1.9526  1.9526  1.7409  1.4723  1.4723  1.4361  1.0846  1.0256
  1.0256  0.7832  0.7832  0.8175  0.7791  0.7791  0.6029  0.6029  0.4404  0.4404
  0.5078  0.5078  0.2332  0.4155  0.4155  0.4364  0.4364  0.2770  0.4109  0.4109
  0.4473  0.3582  0.3582  0.3212  0.3212  0.3314  0.3982  0.3699

  free energy =  -0.143362907162E+04  energy without entropy=  -0.143351357493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1284(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0735
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2775: real time    2.2778
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3390: real time    2.3791

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3255473E-04  (-0.7203257E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8017291 magnetization 

  free energy =  -0.143362910418E+04  energy without entropy=  -0.143351360357E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0638: real time    0.0654
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17432.35315-16932.79913-17070.41030   -83.47890  -349.10119   -39.69917
  Hartree  2324.83486  2788.28917  2674.15551   -87.96464  -325.91453   -89.31161
  E(xc)   -3996.28150 -3991.56062 -3992.50267    -1.05213     1.11422    -2.96272
  Local    2829.31344  1857.41644  2112.95794   179.18504   683.32033   144.21464
  n-local -2693.13001 -2693.13001 -2693.13001     0.00000     0.00000     0.00000
  augment  1407.14062  1407.14062  1407.14062     0.00000     0.00000     0.00000
  Kinetic 10514.04210 10521.37281 10515.07972    -0.40213     1.05531     0.31858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.06512   -18.90220   -22.34068     6.28724    10.47414    12.55972
  in kB     -15.67414   -13.42733   -15.86988     4.46619     7.44039     8.92190
  external pressure =      -14.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      3.55 kB
  Total+kin.     1.851       5.555       3.229       5.685       6.576       7.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.62910418 eV

  energy  without entropy=    -1433.51360357  energy(sigma->0) =    -1433.59060398
 
 d Force =-0.5856992E+00[-0.719E+00,-0.453E+00]  d Energy =-0.5859254E+00 0.226E-03
 d Force =-0.7223064E+01[-0.939E+01,-0.506E+01]  d Ewald  =-0.7222150E+01-0.913E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0075
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.629104  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.230417 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5330: real time    0.6336
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4618.97       4577.91

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.6513: real time   15.9837


--------------------------------------- Iteration   1285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0909
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7959: real time    3.7980
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9212: real time    3.9780

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5824655E+00  (-0.6882434E-02)
 number of electron     895.9999760 magnetization 
 augmentation part      199.8228903 magnetization 

  free energy =  -0.143304660617E+04  energy without entropy=  -0.143293614308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0640
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    3.6905: real time    3.6907
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0624
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8190: real time    3.8543

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1001705E-01  (-0.1070088E-01)
 number of electron     895.9999760 magnetization 
 augmentation part      199.8215961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2280  2.0701  1.8323  1.8323  1.7537  1.5352  1.1577  1.0898  1.0898  0.9446
  0.9446  0.7239  0.7239  0.7546  0.7546  0.6744  0.3862  0.3862  0.5800  0.4499
  0.4499  0.4890  0.4890  0.3300  0.3300  0.2742  0.2742  0.4188  0.4188  0.3141
  0.3795  0.3795  0.3536  0.3990  0.3990

  free energy =  -0.143305662323E+04  energy without entropy=  -0.143294615482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4040: real time    3.4044
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5298: real time    3.5763

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4476028E-03  (-0.5917043E-03)
 number of electron     895.9999760 magnetization 
 augmentation part      199.8215513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.2267  2.0916  1.8202  1.8202  1.6754  1.6754  1.1739  1.0932  1.0932  0.9510
  0.9510  0.7672  0.7672  0.7366  0.7366  0.6659  0.3869  0.3869  0.5742  0.4769
  0.4769  0.5034  0.5034  0.4271  0.4271  0.2817  0.2817  0.3292  0.3292  0.3514
  0.3514  0.4015  0.4015  0.3091  0.3489  0.3884

  free energy =  -0.143305707083E+04  energy without entropy=  -0.143294654370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1285(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0845
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2251: real time    2.2258
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2918: real time    2.3381

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3743547E-04  (-0.6359020E-04)
 number of electron     895.9999760 magnetization 
 augmentation part      199.8215513 magnetization 

  free energy =  -0.143305710827E+04  energy without entropy=  -0.143294659197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2059: real time    0.2059
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0425: real time    0.0427
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17414.24652-16932.72101-17081.41807   -85.19475  -353.93276   -42.11149
  Hartree  2335.24771  2790.71770  2667.50064   -86.93939  -329.86115   -94.57553
  E(xc)   -3996.91221 -3991.94723 -3992.80178    -1.06080     1.05796    -3.12974
  Local    2802.68416  1855.91758  2131.26300   179.64267   692.40876   152.48754
  n-local -2694.06023 -2694.06023 -2694.06023     0.00000     0.00000     0.00000
  augment  1407.09800  1407.09800  1407.09800     0.00000     0.00000     0.00000
  Kinetic 10515.35964 10523.84106 10516.63866    -0.27522     1.17253     0.09161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.46093   -16.78562   -21.41126     6.17251    10.84534    12.76239
  in kB     -14.53459   -11.92380   -15.20967     4.38470     7.70407     9.06587
  external pressure =      -13.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      4.65 kB
  Total+kin.     3.332       7.006       3.608       5.776       6.578       7.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.05710827 eV

  energy  without entropy=    -1432.94659197  energy(sigma->0) =    -1433.02026950
 
 d Force =-0.5717627E+00[-0.703E+00,-0.440E+00]  d Energy =-0.5719959E+00 0.233E-03
 d Force =-0.7177909E+01[-0.934E+01,-0.501E+01]  d Ewald  =-0.7177135E+01-0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0761: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0073
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.057108  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.658421 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5327: real time    0.5961
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4618.27       4577.06

    ORTHCH:  cpu time    0.2645: real time    0.2645
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.5297: real time   15.8679


--------------------------------------- Iteration   1286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0860
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8187: real time    3.8190
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9430: real time    3.9940

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5594798E+00  (-0.7748077E-02)
 number of electron     895.9999513 magnetization 
 augmentation part      199.8398855 magnetization 

  free energy =  -0.143249759100E+04  energy without entropy=  -0.143239547946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0591
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6207: real time    3.6210
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7580: real time    3.7762

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1108439E-01  (-0.1170044E-01)
 number of electron     895.9999513 magnetization 
 augmentation part      199.8413068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.2245  2.0928  1.8659  1.7025  1.7025  1.7255  1.1415  1.0961  1.0961  1.0664
  1.0664  0.8392  0.8392  0.7673  0.7673  0.6102  0.6102  0.5888  0.5767  0.5767
  0.3891  0.3891  0.4774  0.4774  0.2756  0.2756  0.4142  0.4142  0.4328  0.4328
  0.3387  0.3387  0.3664  0.3664  0.2883  0.3071  0.3659  0.3799

  free energy =  -0.143250867539E+04  energy without entropy=  -0.143240652257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0829
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.4208: real time    3.4212
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5588: real time    3.6014

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5003485E-03  (-0.6299792E-03)
 number of electron     895.9999513 magnetization 
 augmentation part      199.8412176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2087  2.1050  1.9032  1.7954  1.7954  1.5424  1.1519  1.1026  1.1026  1.0699
  1.0699  0.8232  0.8232  0.7745  0.7745  0.7784  0.7784  0.5869  0.5869  0.3760
  0.3760  0.4428  0.4428  0.4974  0.4974  0.4432  0.4432  0.2813  0.2813  0.3321
  0.3321  0.3570  0.3570  0.2883  0.3027  0.4071  0.4071  0.3771  0.3771

  free energy =  -0.143250917574E+04  energy without entropy=  -0.143240712248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1286(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1249
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.2834: real time    2.2842
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3870: real time    2.4332

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4521939E-04  (-0.6642753E-04)
 number of electron     895.9999513 magnetization 
 augmentation part      199.8412176 magnetization 

  free energy =  -0.143250922095E+04  energy without entropy=  -0.143240712317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5622: real time    0.5630
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17392.86211-16934.03177-17094.48739   -87.69419  -358.47342   -44.90951
  Hartree  2347.87298  2792.06485  2659.50268   -86.40012  -333.38483   -99.74639
  E(xc)   -3997.52555 -3992.32966 -3993.06921    -1.06440     1.01411    -3.26621
  Local    2770.49146  1856.83736  2152.85605   181.34699   700.61418   160.87204
  n-local -2694.82424 -2694.82424 -2694.82424     0.00000     0.00000     0.00000
  augment  1407.09090  1407.09090  1407.09090     0.00000     0.00000     0.00000
  Kinetic 10516.73112 10526.18899 10517.97296    -0.17560     1.32791    -0.13953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.65691   -14.63505   -20.58972     6.01267    11.09795    12.81040
  in kB     -13.25309   -10.39613   -14.62607     4.27115     7.88352     9.09997
  external pressure =      -12.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      5.78 kB
  Total+kin.     4.983       8.483       3.888       5.825       6.530       7.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.50922095 eV

  energy  without entropy=    -1432.40712317  energy(sigma->0) =    -1432.47518836
 
 d Force =-0.5475749E+00[-0.677E+00,-0.418E+00]  d Energy =-0.5478873E+00 0.312E-03
 d Force =-0.7005082E+01[-0.917E+01,-0.484E+01]  d Ewald  =-0.7004441E+01-0.641E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0070
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.509221  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.110534 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5265: real time    0.6603
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4619.95       4571.44

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.5957: real time   15.9690


--------------------------------------- Iteration   1287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0639
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7795: real time    3.7798
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9049: real time    3.9336

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5234907E+00  (-0.7158100E-02)
 number of electron     895.9999294 magnetization 
 augmentation part      199.8605526 magnetization 

  free energy =  -0.143198568500E+04  energy without entropy=  -0.143189504588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0590
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6490: real time    3.6535
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8098

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9926707E-02  (-0.1054569E-01)
 number of electron     895.9999294 magnetization 
 augmentation part      199.8593474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.2450  2.0901  1.9554  1.9554  1.4003  1.2988  1.2988  1.2500  0.8752  0.8752
  0.9680  0.8487  0.8487  0.6745  0.6745  0.5915  0.5915  0.5156  0.5156  0.4224
  0.4224  0.2948  0.2948  0.5212  0.2524  0.2911  0.3289  0.3289  0.4165  0.4165
  0.3787  0.3787  0.3831  0.3831  0.4131  0.3602

  free energy =  -0.143199561171E+04  energy without entropy=  -0.143190511705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0656
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4095: real time    3.4098
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5489: real time    3.5694

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4535191E-03  (-0.5722433E-03)
 number of electron     895.9999294 magnetization 
 augmentation part      199.8600956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.2446  2.0494  1.9066  1.9066  1.4422  1.4422  1.3052  1.3052  0.8409  0.8409
  0.9306  0.8826  0.8826  0.6888  0.6888  0.5784  0.5784  0.3980  0.3980  0.5073
  0.5073  0.5509  0.5509  0.2934  0.2934  0.2569  0.4706  0.4404  0.4404  0.3021
  0.3790  0.3790  0.3490  0.3490  0.3642  0.3642  0.3767

  free energy =  -0.143199606523E+04  energy without entropy=  -0.143190557281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1287(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0961
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2664: real time    2.2668
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3290: real time    2.3895

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3603594E-04  (-0.6203678E-04)
 number of electron     895.9999294 magnetization 
 augmentation part      199.8600956 magnetization 

  free energy =  -0.143199610127E+04  energy without entropy=  -0.143190553662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0645: real time    0.0661
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.43680-16936.76523-17109.47489   -90.91780  -362.70918   -48.11803
  Hartree  2362.77519  2792.37930  2650.09848   -86.21685  -336.37843  -104.86247
  E(xc)   -3998.11394 -3992.70075 -3993.30172    -1.06110     0.98089    -3.37282
  Local    2732.88180  1860.18251  2177.71410   184.13727   707.77439   169.42575
  n-local -2695.42679 -2695.42679 -2695.42679     0.00000     0.00000     0.00000
  augment  1407.12448  1407.12448  1407.12448     0.00000     0.00000     0.00000
  Kinetic 10518.11123 10528.34195 10519.04161    -0.10733     1.52718    -0.34942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.71630   -12.49600   -19.85620     5.83419    11.19485    12.72302
  in kB     -11.87456    -8.87663   -14.10502     4.14436     7.95235     9.03790
  external pressure =      -11.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      6.93 kB
  Total+kin.     6.751       9.956       4.089       5.846       6.410       7.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.99610127 eV

  energy  without entropy=    -1431.90553662  energy(sigma->0) =    -1431.96591305
 
 d Force =-0.5129523E+00[-0.641E+00,-0.385E+00]  d Energy =-0.5131197E+00 0.167E-03
 d Force =-0.6704933E+01[-0.887E+01,-0.454E+01]  d Ewald  =-0.6704393E+01-0.540E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0065
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0090

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.996101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.597414 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5260: real time    0.6307
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4620.52       4574.95

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.5054: real time   15.8624


--------------------------------------- Iteration   1288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0840
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7944: real time    3.7948
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9194: real time    3.9683

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4774233E+00  (-0.5186836E-02)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8766458 magnetization 

  free energy =  -0.143151864190E+04  energy without entropy=  -0.143144190960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0814
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6759: real time    3.6763
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8535

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8801223E-02  (-0.9401872E-02)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8744534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.2409  1.9919  1.9919  1.9250  1.5107  1.5107  1.4488  1.0401  1.0401  0.9166
  0.9166  0.8364  0.8364  0.7728  0.7728  0.6442  0.6442  0.6290  0.6290  0.4359
  0.4359  0.5709  0.5130  0.5130  0.2998  0.2998  0.4148  0.4148  0.3609  0.3609
  0.2763  0.4252  0.4252  0.3955  0.3955  0.3081  0.3283  0.3283  0.3494

  free energy =  -0.143152744312E+04  energy without entropy=  -0.143145040213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3783: real time    3.3788
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5312: real time    3.5533

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3497829E-03  (-0.5256027E-03)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8756212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.3227  1.9951  1.9951  1.8966  1.5602  1.5602  1.2488  0.9992  0.9992  0.8780
  0.8780  0.8336  0.8336  0.7129  0.7129  0.5278  0.5278  0.5546  0.5110  0.5110
  0.2975  0.2975  0.2572  0.4000  0.4000  0.4291  0.4291  0.3182  0.3182  0.3801
  0.3801  0.3691  0.3691  0.4069  0.4069

  free energy =  -0.143152779290E+04  energy without entropy=  -0.143145099025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1288(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0651
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2330: real time    2.2332
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3049: real time    2.3250

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.6456685E-07  (-0.6592370E-04)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8756212 magnetization 

  free energy =  -0.143152779284E+04  energy without entropy=  -0.143145090983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0433: real time    0.0434
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.26389-16940.93118-17126.19760   -94.77962  -366.61864   -51.75400
  Hartree  2379.99547  2791.53960  2639.24779   -86.61487  -338.75102  -109.87739
  E(xc)   -3998.67622 -3993.05571 -3993.50839    -1.05478     0.96301    -3.44373
  Local    2689.99061  1866.03348  2205.61622   188.15367   713.81438   178.13001
  n-local -2695.86561 -2695.86561 -2695.86561     0.00000     0.00000     0.00000
  augment  1407.16722  1407.16722  1407.16722     0.00000     0.00000     0.00000
  Kinetic 10519.47520 10530.22502 10519.88717    -0.06415     1.73495    -0.53581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.80870   -10.51865   -19.28468     5.64025    11.14269    12.51909
  in kB     -10.51948    -7.47201   -13.69903     4.00660     7.91530     8.89304
  external pressure =      -10.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      8.00 kB
  Total+kin.     8.507      11.318       4.165       5.836       6.228       7.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.52779284 eV

  energy  without entropy=    -1431.45090983  energy(sigma->0) =    -1431.50216517
 
 d Force =-0.4685940E+00[-0.596E+00,-0.341E+00]  d Energy =-0.4683084E+00-0.286E-03
 d Force =-0.6284688E+01[-0.845E+01,-0.412E+01]  d Ewald  =-0.6284219E+01-0.468E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.527793  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.129105 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5188: real time    0.6612
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4618.55       4576.50

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.5033: real time   15.8655


--------------------------------------- Iteration   1289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0668
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.7752: real time    3.7758
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9010: real time    3.9329

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4242778E+00  (-0.5610703E-02)
 number of electron     895.9999396 magnetization 
 augmentation part      199.8917614 magnetization 

  free energy =  -0.143110351512E+04  energy without entropy=  -0.143104113890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0730
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.7008: real time    3.7015
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8442: real time    3.8686

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9067032E-02  (-0.9773452E-02)
 number of electron     895.9999396 magnetization 
 augmentation part      199.8917379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.3245  1.9658  1.9658  1.8702  1.6175  1.6175  1.6168  1.2174  0.8445  0.8445
  1.0249  0.9074  0.9074  0.8781  0.7317  0.7317  0.5161  0.5161  0.5705  0.5705
  0.2876  0.2876  0.3980  0.3980  0.4777  0.4777  0.2778  0.4207  0.4207  0.3732
  0.3732  0.3408  0.3408  0.3626  0.3626  0.4073  0.4073

  free energy =  -0.143111258215E+04  energy without entropy=  -0.143105008425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0695
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5277: real time    3.5281
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6690: real time    3.6924

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3769426E-03  (-0.5821040E-03)
 number of electron     895.9999396 magnetization 
 augmentation part      199.8904475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.3077  1.9831  1.9831  2.0566  1.8583  1.6366  1.3139  1.3139  1.2693  0.8242
  0.8242  0.8458  0.8458  0.8883  0.8883  0.7883  0.6851  0.5670  0.5670  0.4128
  0.4128  0.5322  0.2881  0.2881  0.4418  0.4418  0.2624  0.4241  0.4241  0.3206
  0.3206  0.3882  0.3882  0.4204  0.4029  0.4029  0.3675  0.3675

  free energy =  -0.143111295909E+04  energy without entropy=  -0.143105053812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1289(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0625
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2981: real time    2.2984
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3669: real time    2.3883

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1555629E-05  (-0.7617605E-04)
 number of electron     895.9999396 magnetization 
 augmentation part      199.8904475 magnetization 

  free energy =  -0.143111295754E+04  energy without entropy=  -0.143105059559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5621: real time    0.5625
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.68451-16946.50982-17144.43969   -99.16705  -370.17214   -55.82787
  Hartree  2398.59583  2789.52401  2627.43260   -87.28468  -340.33470  -114.85288
  E(xc)   -3999.19999 -3993.39683 -3993.69036    -1.04025     0.96259    -3.47689
  Local    2643.07509  1874.27448  2235.80685   192.98573   718.56771   187.07984
  n-local -2696.11020 -2696.11020 -2696.11020     0.00000     0.00000     0.00000
  augment  1407.19312  1407.19312  1407.19312     0.00000     0.00000     0.00000
  Kinetic 10520.73739 10531.86255 10520.47948    -0.07191     1.92099    -0.66528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.02475    -8.79417   -18.95969     5.42184    10.94443    12.25692
  in kB      -9.25224    -6.24701   -13.46817     3.85145     7.77447     8.70680
  external pressure =       -9.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      8.92 kB
  Total+kin.    10.179      12.505       4.065       5.786       5.989       6.936


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.11295754 eV

  energy  without entropy=    -1431.05059559  energy(sigma->0) =    -1431.09217022
 
 d Force =-0.4150334E+00[-0.541E+00,-0.289E+00]  d Energy =-0.4148353E+00-0.198E-03
 d Force =-0.5759267E+01[-0.793E+01,-0.359E+01]  d Ewald  =-0.5758828E+01-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.112958  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.714270 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5289: real time    0.6425
    FEWALD:  cpu time    0.0081: real time    1.2529

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4621.22       4572.70

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.7173: real time   17.2475


--------------------------------------- Iteration   1290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1022
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7319: real time    3.7326
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8576: real time    3.9235

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3639015E+00  (-0.6312809E-02)
 number of electron     895.9999434 magnetization 
 augmentation part      199.9029383 magnetization 

  free energy =  -0.143074905763E+04  energy without entropy=  -0.143070050730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0804
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6851: real time    3.6854
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8250: real time    3.8595

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9357930E-02  (-0.1016484E-01)
 number of electron     895.9999434 magnetization 
 augmentation part      199.9021760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.2069  2.0466  2.0466  1.9456  1.9456  1.3795  1.2855  1.2855  0.8802  0.8802
  0.9866  0.8792  0.8792  0.6883  0.6883  0.6402  0.6402  0.4379  0.4379  0.4890
  0.4890  0.3220  0.3220  0.2772  0.3097  0.3097  0.3412  0.3412  0.4295  0.4295
  0.4474  0.4087  0.4087  0.4253  0.4253

  free energy =  -0.143075841556E+04  energy without entropy=  -0.143070960549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0897
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4609: real time    3.4613
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5946: real time    3.6468

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3869123E-03  (-0.6288299E-03)
 number of electron     895.9999434 magnetization 
 augmentation part      199.9016196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8119
  2.2141  2.0320  2.0320  1.9774  1.9774  1.5244  1.2731  1.2731  1.0179  1.0179
  0.9369  0.8324  0.8324  0.8130  0.8130  0.5874  0.5874  0.4251  0.4251  0.5245
  0.5043  0.5043  0.3233  0.3233  0.4135  0.4135  0.2684  0.3064  0.3064  0.4126
  0.4126  0.4316  0.4316  0.3554  0.3554  0.3495

  free energy =  -0.143075880247E+04  energy without entropy=  -0.143071010889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1290(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0890
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4452: real time    2.4455
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5074: real time    2.5625

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4015576E-04  (-0.8226948E-04)
 number of electron     895.9999434 magnetization 
 augmentation part      199.9016196 magnetization 

  free energy =  -0.143075884263E+04  energy without entropy=  -0.143071009431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.2049: real time    0.2049
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17280.07791-16953.45010-17163.95392  -103.94523  -373.33179   -60.34514
  Hartree  2419.50184  2786.39417  2614.30669   -88.40120  -341.44891  -119.57867
  E(xc)   -3999.67423 -3993.70904 -3993.83436    -1.01921     0.97466    -3.47918
  Local    2591.59401  1884.84763  2268.47526   198.68051   722.33229   196.00958
  n-local -2696.21414 -2696.21414 -2696.21414     0.00000     0.00000     0.00000
  augment  1407.23706  1407.23706  1407.23706     0.00000     0.00000     0.00000
  Kinetic 10521.90771 10533.24198 10520.88615    -0.09866     2.05682    -0.71236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.35714    -7.28392   -18.72873     5.21620    10.58307    11.89422
  in kB      -8.06764    -5.17420   -13.30411     3.70537     7.51777     8.44915
  external pressure =       -8.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      9.74 kB
  Total+kin.    11.762      13.546       3.903       5.720       5.681       6.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.75884263 eV

  energy  without entropy=    -1430.71009431  energy(sigma->0) =    -1430.74259319
 
 d Force =-0.3541757E+00[-0.480E+00,-0.229E+00]  d Energy =-0.3541149E+00-0.608E-04
 d Force =-0.5152799E+01[-0.733E+01,-0.298E+01]  d Ewald  =-0.5152375E+01-0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1347


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.758843  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.360155 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5186: real time    0.6062
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4623.47       4576.50

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7300: real time   16.6362


--------------------------------------- Iteration   1291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0598
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7965: real time    3.7977
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9216: real time    3.9467

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2993868E+00  (-0.7498090E-02)
 number of electron     895.9999399 magnetization 
 augmentation part      199.9137761 magnetization 

  free energy =  -0.143045941571E+04  energy without entropy=  -0.143042209571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0710: real time    0.0978
    SETDIJ:  cpu time    0.0252: real time    0.0261
     EDDAV:  cpu time    3.6705: real time    3.6708
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.8348: real time    3.8663

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1048854E-01  (-0.1123261E-01)
 number of electron     895.9999399 magnetization 
 augmentation part      199.9121993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.1953  2.1147  2.1147  1.9660  1.9660  1.4557  1.3197  1.3197  1.1486  1.1486
  0.9748  0.8370  0.8370  0.8035  0.8035  0.7325  0.7325  0.4815  0.4815  0.5905
  0.5905  0.4127  0.4127  0.3385  0.3385  0.4542  0.4542  0.3075  0.3075  0.3081
  0.3081  0.4227  0.4227  0.4421  0.3966  0.3966  0.3452  0.3452

  free energy =  -0.143046990426E+04  energy without entropy=  -0.143043259539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0935
    SETDIJ:  cpu time    0.0253: real time    0.0284
     EDDAV:  cpu time    3.5055: real time    3.5057
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6459: real time    3.6968

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4151484E-03  (-0.7042841E-03)
 number of electron     895.9999399 magnetization 
 augmentation part      199.9119716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8140
  2.1991  2.1991  2.1459  1.9609  1.9609  1.4971  1.3083  1.3083  1.1669  1.1669
  0.9557  0.7268  0.7268  0.8575  0.8575  0.8520  0.8520  0.5925  0.4946  0.4946
  0.5197  0.5197  0.4054  0.4054  0.2830  0.2830  0.3508  0.3508  0.3199  0.3199
  0.3841  0.3841  0.4261  0.4261  0.3518  0.3946  0.3946  0.4602  0.4442

  free energy =  -0.143047031940E+04  energy without entropy=  -0.143043325937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1291(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4042: real time    2.4044
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4650: real time    2.5020

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1569446E-04  (-0.8658097E-04)
 number of electron     895.9999399 magnetization 
 augmentation part      199.9119716 magnetization 

  free energy =  -0.143047033510E+04  energy without entropy=  -0.143043314086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5615: real time    0.5631
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.85109-16961.66969-17184.46816  -108.96287  -376.05435   -65.30439
  Hartree  2441.41731  2782.53210  2600.22048   -89.67853  -341.69066  -124.40572
  E(xc)   -4000.08446 -3993.98357 -3993.94248    -0.99179     1.00196    -3.44406
  Local    2537.24389  1897.24016  2302.97135   204.79630   724.66895   205.36497
  n-local -2696.13773 -2696.13773 -2696.13773     0.00000     0.00000     0.00000
  augment  1407.30867  1407.30867  1407.30867     0.00000     0.00000     0.00000
  Kinetic 10522.93757 10534.41885 10521.13536    -0.14369     2.10691    -0.68376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.79731    -5.92270   -18.54400     5.01941    10.03281    11.52704
  in kB      -6.95960    -4.20724   -13.17288     3.56558     7.12689     8.18833
  external pressure =       -8.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     10.49 kB
  Total+kin.    13.254      14.487       3.723       5.633       5.286       6.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.47033510 eV

  energy  without entropy=    -1430.43314086  energy(sigma->0) =    -1430.45793702
 
 d Force =-0.2883393E+00[-0.413E+00,-0.163E+00]  d Energy =-0.2885075E+00 0.168E-03
 d Force =-0.4493361E+01[-0.668E+01,-0.231E+01]  d Ewald  =-0.4492959E+01-0.402E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1226


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.470335  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.071648 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5281: real time    0.6592
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4621.50       4582.69

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.8321: real time   16.2627


--------------------------------------- Iteration   1292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0963
    SETDIJ:  cpu time    0.0260: real time    0.0286
     EDDAV:  cpu time    3.7598: real time    3.7603
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9492

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2332779E+00  (-0.9918730E-02)
 number of electron     895.9999329 magnetization 
 augmentation part      199.9212471 magnetization 

  free energy =  -0.143023704152E+04  energy without entropy=  -0.143020870316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0706
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6487: real time    3.6491
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7794: real time    3.8144

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1283181E-01  (-0.1350770E-01)
 number of electron     895.9999329 magnetization 
 augmentation part      199.9182990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.2890  2.1673  2.1673  2.0330  1.4115  1.4115  1.0820  1.0820  1.0319  1.0319
  1.0074  0.9904  0.9904  0.6856  0.6856  0.5100  0.5100  0.5681  0.5681  0.5531
  0.5531  0.2506  0.2506  0.4123  0.4123  0.5044  0.5044  0.3408  0.3408  0.4327
  0.3401  0.3401  0.3608  0.3608  0.3720  0.3720

  free energy =  -0.143024987333E+04  energy without entropy=  -0.143022176820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0978: real time    0.1253
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5395: real time    3.5398
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7300: real time    3.7584

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5886569E-03  (-0.7956811E-03)
 number of electron     895.9999329 magnetization 
 augmentation part      199.9191640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.2667  2.2667  2.1913  2.0203  1.4375  1.4375  1.1475  1.1475  1.0473  1.0473
  1.0221  0.9575  0.9575  0.6745  0.6745  0.6689  0.6689  0.4985  0.4985  0.5533
  0.5533  0.5492  0.4814  0.4814  0.4094  0.4094  0.2510  0.2510  0.4296  0.3398
  0.3398  0.3802  0.3802  0.3415  0.3415  0.3443  0.3443

  free energy =  -0.143025046199E+04  energy without entropy=  -0.143022213950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1292(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0841
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4304: real time    2.4306
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4908: real time    2.5420

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.6281088E-04  (-0.9520418E-04)
 number of electron     895.9999329 magnetization 
 augmentation part      199.9191640 magnetization 

  free energy =  -0.143025052480E+04  energy without entropy=  -0.143022230760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5647: real time    0.5651
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.42938-16971.05594-17205.69391  -114.05829  -378.29446   -70.70235
  Hartree  2464.62502  2777.82463  2585.00339   -91.13417  -341.42129  -129.00190
  E(xc)   -4000.42090 -3994.21452 -3994.01603    -0.96089     1.03341    -3.37795
  Local    2480.17950  1911.49546  2339.26040   211.18189   725.91562   214.75521
  n-local -2695.91655 -2695.91655 -2695.91655     0.00000     0.00000     0.00000
  augment  1407.42824  1407.42824  1407.42824     0.00000     0.00000     0.00000
  Kinetic 10523.73794 10535.34702 10521.20342    -0.20327     2.08558    -0.53677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.42760    -4.72313   -18.36252     4.82527     9.31886    11.13624
  in kB      -5.98661    -3.35511   -13.04397     3.42767     6.61973     7.91072
  external pressure =       -7.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.16 kB
  Total+kin.    14.586      15.317       3.562       5.520       4.817       6.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.25052480 eV

  energy  without entropy=    -1430.22230760  energy(sigma->0) =    -1430.24111907
 
 d Force =-0.2194375E+00[-0.345E+00,-0.940E-01]  d Energy =-0.2198103E+00 0.373E-03
 d Force =-0.3810231E+01[-0.600E+01,-0.162E+01]  d Ewald  =-0.3809842E+01-0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1422


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.250525  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.851837 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5312: real time    0.7222
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36843.19 KBytes
  max/ min on nodes  :       4622.77       4581.28

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.8342: real time   16.3185


--------------------------------------- Iteration   1293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0591
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8259: real time    3.8262
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9548: real time    3.9765

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1637989E+00  (-0.9449929E-02)
 number of electron     895.9999312 magnetization 
 augmentation part      199.9261468 magnetization 

  free energy =  -0.143008666306E+04  energy without entropy=  -0.143006473216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0823
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6257: real time    3.6259
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.8021

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1267237E-01  (-0.1335928E-01)
 number of electron     895.9999312 magnetization 
 augmentation part      199.9210901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2967  2.2346  2.2346  2.0153  1.3880  1.3880  1.3720  1.2351  1.2351  1.0325
  1.0325  0.9462  0.9462  0.6681  0.6681  0.6924  0.6758  0.6758  0.5154  0.5154
  0.5432  0.5432  0.5279  0.5279  0.5500  0.2644  0.2644  0.4019  0.4019  0.3664
  0.3664  0.3023  0.3317  0.3546  0.3546  0.3787  0.3787  0.4121  0.4042

  free energy =  -0.143009933544E+04  energy without entropy=  -0.143007727753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0629
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3999: real time    3.4002
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5379: real time    3.5586

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.6355285E-03  (-0.7614023E-03)
 number of electron     895.9999312 magnetization 
 augmentation part      199.9221901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.2133  2.2133  2.2114  1.7968  1.7180  1.1949  1.1949  1.1700  1.0793  1.0793
  0.8852  0.8852  0.6145  0.6145  0.6667  0.6667  0.6653  0.5085  0.5085  0.2426
  0.2426  0.5582  0.5114  0.5114  0.3950  0.3950  0.2964  0.4276  0.4276  0.4149
  0.4149  0.3467  0.3467  0.3572  0.3572

  free energy =  -0.143009997096E+04  energy without entropy=  -0.143007785507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1293(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0604: real time    0.0987
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4521: real time    2.4523
       DOS:  cpu time    0.0020: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.5398: real time    2.5795

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6419246E-04  (-0.9696568E-04)
 number of electron     895.9999312 magnetization 
 augmentation part      199.9221901 magnetization 

  free energy =  -0.143010003516E+04  energy without entropy=  -0.143007788614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0381: real time    0.0380
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.24491-16981.46813-17227.33504  -119.06583  -380.00860   -76.53214
  Hartree  2489.07263  2772.32118  2569.12077   -92.47971  -340.76474  -133.47072
  E(xc)   -4000.68241 -3994.40645 -3994.05919    -0.92585     1.07417    -3.27908
  Local    2420.88056  1927.35053  2376.52678   217.37345   726.22274   224.29737
  n-local -2695.54021 -2695.54021 -2695.54021     0.00000     0.00000     0.00000
  augment  1407.54765  1407.54765  1407.54765     0.00000     0.00000     0.00000
  Kinetic 10524.25493 10536.06316 10521.08373    -0.26284     1.96363    -0.27145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.34323    -3.76374   -18.28698     4.63921     8.48720    10.74399
  in kB      -5.21633    -2.67360   -12.99031     3.29550     6.02895     7.63208
  external pressure =       -6.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     11.67 kB
  Total+kin.    15.684      15.982       3.354       5.386       4.301       6.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.10003516 eV

  energy  without entropy=    -1430.07788614  energy(sigma->0) =    -1430.09265215
 
 d Force =-0.1502904E+00[-0.277E+00,-0.238E-01]  d Energy =-0.1504896E+00 0.199E-03
 d Force =-0.3132089E+01[-0.534E+01,-0.925E+00]  d Ewald  =-0.3131723E+01-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1438


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.100035  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.701348 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5260: real time    0.6904
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4628.11       4584.94

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.7423: real time   16.1949


--------------------------------------- Iteration   1294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0814
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8011: real time    3.8015
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9271: real time    3.9770

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9413815E-01  (-0.6399152E-02)
 number of electron     895.9999430 magnetization 
 augmentation part      199.9258492 magnetization 

  free energy =  -0.143000583281E+04  energy without entropy=  -0.142998720545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0833
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6555: real time    3.6559
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8047: real time    3.8307

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1012176E-01  (-0.1074832E-01)
 number of electron     895.9999430 magnetization 
 augmentation part      199.9223936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.2140  2.2140  2.1660  1.7710  1.7710  1.5190  1.5190  1.1540  1.1540  1.0065
  1.0065  0.8514  0.8036  0.5854  0.5854  0.7234  0.6683  0.6683  0.5720  0.5720
  0.5082  0.5082  0.2450  0.2450  0.4014  0.4014  0.3515  0.3515  0.3393  0.3393
  0.3247  0.4004  0.4004  0.4216  0.4216  0.4459  0.3975

  free energy =  -0.143001595457E+04  energy without entropy=  -0.142999745206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0647
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4410: real time    3.4413
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5775: real time    3.6027

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4684841E-03  (-0.6425110E-03)
 number of electron     895.9999430 magnetization 
 augmentation part      199.9230165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.2364  2.2364  2.1767  1.7528  1.7528  1.5726  1.5726  1.1062  1.1062  0.9830
  0.9830  0.9143  0.9143  0.8165  0.5765  0.5765  0.7423  0.6349  0.6349  0.2521
  0.2521  0.4878  0.4878  0.4616  0.4616  0.4799  0.4799  0.3840  0.3840  0.2997
  0.4487  0.3602  0.3602  0.3742  0.3742  0.3532  0.3946  0.3946

  free energy =  -0.143001642305E+04  energy without entropy=  -0.142999799334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1294(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0727
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3658: real time    2.3672
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4277: real time    2.4677

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4405170E-04  (-0.7949221E-04)
 number of electron     895.9999430 magnetization 
 augmentation part      199.9230165 magnetization 

  free energy =  -0.143001646710E+04  energy without entropy=  -0.142999807747E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0381: real time    0.0382
    FORNL :  cpu time    0.5581: real time    0.5582
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0411: real time    0.0420
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.72753-16992.74116-17249.09247  -123.82437  -381.15464   -82.78416
  Hartree  2514.21388  2765.81702  2553.02926   -93.83484  -339.32683  -137.86134
  E(xc)   -4000.87109 -3994.55574 -3994.07176    -0.87897     1.12123    -3.14896
  Local    2360.26534  1944.83915  2413.96454   223.36238   725.19857   234.03930
  n-local -2694.96233 -2694.96233 -2694.96233     0.00000     0.00000     0.00000
  augment  1407.66390  1407.66390  1407.66390     0.00000     0.00000     0.00000
  Kinetic 10524.50244 10536.59531 10520.77656    -0.33580     1.75730     0.10244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.54687    -2.97535   -18.32377     4.48841     7.59562    10.34728
  in kB      -4.65062    -2.11356   -13.01644     3.18838     5.39561     7.35027
  external pressure =       -6.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.06 kB
  Total+kin.    16.540      16.527       3.102       5.253       3.772       6.522


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.01646710 eV

  energy  without entropy=    -1429.99807747  energy(sigma->0) =    -1430.01033723
 
 d Force =-0.8344478E-01[-0.211E+00, 0.443E-01]  d Energy =-0.8356805E-01 0.123E-03
 d Force =-0.2487151E+01[-0.471E+01,-0.264E+00]  d Ewald  =-0.2486866E+01-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1363


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.016467  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.617780 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5316: real time    0.6726
    FEWALD:  cpu time    0.0088: real time    1.6213

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4629.09       4583.11

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6821: real time   17.6794


--------------------------------------- Iteration   1295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1063
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7327: real time    3.7336
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8598: real time    3.9292

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3181352E-01  (-0.5647864E-02)
 number of electron     895.9999621 magnetization 
 augmentation part      199.9244981 magnetization 

  free energy =  -0.142998460954E+04  energy without entropy=  -0.142996849834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0609
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6662: real time    3.6666
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8229

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9898787E-02  (-0.1050346E-01)
 number of electron     895.9999621 magnetization 
 augmentation part      199.9204462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.0398  2.0398  2.0343  1.9412  1.7254  1.7254  1.0911  1.0911  1.0437  0.9981
  0.9089  0.9089  0.8482  0.8482  0.6707  0.5075  0.5075  0.2663  0.2663  0.5572
  0.5572  0.5108  0.5108  0.3994  0.3994  0.2978  0.3322  0.3322  0.3372  0.3814
  0.3814  0.3572  0.4223  0.4634  0.4513

  free energy =  -0.142999450832E+04  energy without entropy=  -0.142997853054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0661
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4126: real time    3.4129
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5402: real time    3.5732

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4756117E-03  (-0.5835232E-03)
 number of electron     895.9999621 magnetization 
 augmentation part      199.9211351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.0503  2.0503  2.0562  1.9328  1.7595  1.7595  1.1169  1.1169  0.9784  0.9784
  1.0519  0.9581  0.9197  0.9197  0.5804  0.5804  0.6265  0.2603  0.2603  0.4630
  0.4630  0.5147  0.5147  0.5273  0.5273  0.4722  0.3979  0.3979  0.3260  0.3260
  0.3300  0.3300  0.4219  0.3747  0.3747  0.3620

  free energy =  -0.142999498394E+04  energy without entropy=  -0.142997889309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1295(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2800: real time    2.2802
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3538: real time    2.3710

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4832768E-04  (-0.6744169E-04)
 number of electron     895.9999621 magnetization 
 augmentation part      199.9211351 magnetization 

  free energy =  -0.142999503226E+04  energy without entropy=  -0.142997903326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5628: real time    0.5647
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.29800-17004.69290-17270.67044  -128.18415  -381.69591   -89.44483
  Hartree  2539.92727  2758.63966  2536.25531   -94.84121  -337.49044  -142.11229
  E(xc)   -4000.97929 -3994.65956 -3994.05765    -0.82429     1.16405    -2.98948
  Local    2298.94491  1963.44958  2451.81419   228.57704   723.17622   243.92503
  n-local -2694.27797 -2694.27797 -2694.27797     0.00000     0.00000     0.00000
  augment  1407.79378  1407.79378  1407.79378     0.00000     0.00000     0.00000
  Kinetic 10524.47622 10536.93773 10520.33723    -0.42098     1.48878     0.56613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.04455    -2.44116   -18.43703     4.30642     6.64270     9.94455
  in kB      -4.29380    -1.73409   -13.09689     3.05910     4.71870     7.06420
  external pressure =       -6.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     12.29 kB
  Total+kin.    17.142      16.893       2.834       5.077       3.222       6.518


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.99503226 eV

  energy  without entropy=    -1429.97903326  energy(sigma->0) =    -1429.98969926
 
 d Force =-0.2122790E-01[-0.151E+00, 0.108E+00]  d Energy =-0.2143484E-01 0.207E-03
 d Force =-0.1900088E+01[-0.414E+01, 0.339E+00]  d Ewald  =-0.1899885E+01-0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1294


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.995032  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.596345 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5234: real time    0.5847
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4634.30       4582.41

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4855: real time   15.8308


--------------------------------------- Iteration   1296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0588
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6815: real time    3.6818
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8301

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2280633E-01  (-0.5518745E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.9207790 magnetization 

  free energy =  -0.143001779026E+04  energy without entropy=  -0.143000362002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1129
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6713: real time    3.6716
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8008: real time    3.8795

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1022221E-01  (-0.1079610E-01)
 number of electron     895.9999779 magnetization 
 augmentation part      199.9148469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.0002  2.0002  2.0529  2.0100  1.7782  1.7782  1.1743  1.1743  1.0414  1.0414
  1.0831  1.0309  0.9237  0.9237  0.6721  0.6721  0.6136  0.2884  0.2884  0.4954
  0.4954  0.5490  0.5490  0.4943  0.4943  0.4726  0.4322  0.4322  0.3855  0.3855
  0.3257  0.3257  0.3287  0.3287  0.4191  0.3736  0.3736  0.3588

  free energy =  -0.143002801247E+04  energy without entropy=  -0.143001413964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3667: real time    3.3670
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5050: real time    3.5232

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4697120E-03  (-0.6027316E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.9166006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.1290  2.0412  1.9627  1.9627  1.7891  1.7891  1.2351  1.1701  1.1701  1.0310
  1.0310  1.0709  0.8877  0.8877  0.7108  0.7108  0.5682  0.5682  0.5786  0.5786
  0.6120  0.3608  0.3608  0.4793  0.4793  0.2797  0.2797  0.5048  0.3997  0.3997
  0.3241  0.3241  0.3477  0.3477  0.4068  0.4068  0.4143  0.3586  0.3696

  free energy =  -0.143002848218E+04  energy without entropy=  -0.143001448311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1296(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0588
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2493: real time    2.2586
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3111: real time    2.3474

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5065998E-04  (-0.7093228E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.9166006 magnetization 

  free energy =  -0.143002853284E+04  energy without entropy=  -0.143001460750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5536: real time    0.5539
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.35913-17017.12959-17291.78510  -132.01335  -381.60403   -96.49570
  Hartree  2565.73801  2751.01604  2519.51419   -95.81826  -335.04706  -146.21562
  E(xc)   -4001.00634 -3994.71699 -3994.01729    -0.76191     1.19777    -2.79982
  Local    2237.80169  1982.82367  2489.08122   233.23012   719.92018   253.95142
  n-local -2693.43318 -2693.43318 -2693.43318     0.00000     0.00000     0.00000
  augment  1407.93852  1407.93852  1407.93852     0.00000     0.00000     0.00000
  Kinetic 10524.18178 10537.10015 10519.76215    -0.51557     1.19016     1.09035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.77013    -2.03286   -18.57097     4.12102     5.65702     9.53064
  in kB      -4.09886    -1.44406   -13.19204     2.92740     4.01851     6.77017
  external pressure =       -6.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     12.43 kB
  Total+kin.    17.536      17.170       2.594       4.884       2.662       6.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.02853284 eV

  energy  without entropy=    -1430.01460750  energy(sigma->0) =    -1430.02389106
 
 d Force = 0.3366574E-01[-0.984E-01, 0.166E+00]  d Energy = 0.3350058E-01 0.165E-03
 d Force =-0.1387598E+01[-0.364E+01, 0.867E+00]  d Ewald  =-0.1387504E+01-0.941E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1190


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.028533  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.629845 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5245: real time    0.6278
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4635.14       4584.23

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3502: real time   15.7360


--------------------------------------- Iteration   1297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7617: real time    3.7640
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8893: real time    3.9253

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6722410E-01  (-0.6357942E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.9129885 magnetization 

  free energy =  -0.143009570628E+04  energy without entropy=  -0.143008422153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0845
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6655: real time    3.6659
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8443

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1153681E-01  (-0.1210962E-01)
 number of electron     895.9999923 magnetization 
 augmentation part      199.9085783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.2510  2.1369  1.8880  1.8880  1.6022  1.2928  1.2928  1.0998  1.0998  0.9681
  0.8172  0.8172  0.8679  0.7737  0.6641  0.6641  0.4622  0.4622  0.5417  0.5417
  0.2680  0.2680  0.2959  0.3599  0.3599  0.4198  0.4198  0.4688  0.4688  0.4957
  0.3439  0.3439  0.3720  0.3720  0.4250  0.4250

  free energy =  -0.143010724310E+04  energy without entropy=  -0.143009571456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0833
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4488: real time    3.4490
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5890: real time    3.6269

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5473179E-03  (-0.6405759E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.9091482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.2590  2.1381  1.8814  1.8814  1.6202  1.2845  1.2845  1.0930  1.0930  0.8923
  0.8923  0.9519  0.8683  0.7933  0.6899  0.6899  0.5669  0.5669  0.2567  0.2567
  0.3633  0.3633  0.5474  0.5034  0.5034  0.4424  0.4424  0.4485  0.4485  0.3103
  0.3722  0.3722  0.3365  0.4014  0.3662  0.3819  0.3819

  free energy =  -0.143010779042E+04  energy without entropy=  -0.143009636198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1297(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0655
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2906: real time    2.2909
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3517: real time    2.3842

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5340354E-04  (-0.6901084E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.9091482 magnetization 

  free energy =  -0.143010784382E+04  energy without entropy=  -0.143009637127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5583: real time    0.5587
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0642: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17037.29289-17029.85273-17312.16861  -135.20348  -380.86060  -103.91316
  Hartree  2591.64692  2743.11721  2502.78061   -96.30307  -332.28311  -150.14268
  E(xc)   -4000.95632 -3994.72594 -3993.95284    -0.68781     1.22251    -2.57795
  Local    2177.26571  2002.62014  2525.57052   236.71716   715.77215   264.12178
  n-local -2692.43561 -2692.43561 -2692.43561     0.00000     0.00000     0.00000
  augment  1408.10191  1408.10191  1408.10191     0.00000     0.00000     0.00000
  Kinetic 10523.64047 10537.02914 10519.04351    -0.61612     0.87025     1.62561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.66128    -1.77736   -18.69200     3.90668     4.72120     9.11361
  in kB      -4.02154    -1.26257   -13.27801     2.77514     3.35374     6.47393
  external pressure =       -6.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     12.50 kB
  Total+kin.    17.763      17.337       2.408       4.660       2.144       6.552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.10784382 eV

  energy  without entropy=    -1430.09637127  energy(sigma->0) =    -1430.10401963
 
 d Force = 0.7933027E-01[-0.552E-01, 0.214E+00]  d Energy = 0.7931098E-01 0.193E-04
 d Force =-0.9596144E+00[-0.323E+01, 0.131E+01]  d Ewald  =-0.9596411E+00 0.267E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.107844  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.709156 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5296: real time    0.7192
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4632.05       4583.39

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5606: real time   16.0358


--------------------------------------- Iteration   1298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0856
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.7538: real time    3.7541
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8783: real time    3.9293

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1002656E+00  (-0.7846655E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.9046813 magnetization 

  free energy =  -0.143020805599E+04  energy without entropy=  -0.143019991896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0605
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6300: real time    3.6303
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7910

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1385742E-01  (-0.1440196E-01)
 number of electron     896.0000064 magnetization 
 augmentation part      199.9008526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.1868  2.1868  1.8927  1.8927  1.6558  1.2364  1.2364  1.1512  1.1512  1.0539
  1.0539  0.9944  0.9374  0.6974  0.6974  0.6634  0.6634  0.6884  0.5790  0.5790
  0.2566  0.2566  0.3516  0.3516  0.4064  0.4064  0.5541  0.5099  0.4769  0.4769
  0.4051  0.4051  0.4312  0.3276  0.3469  0.3469  0.3876  0.3876  0.3785

  free energy =  -0.143022191340E+04  energy without entropy=  -0.143021375465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0982
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4251: real time    3.4253
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5546: real time    3.6183

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6153462E-03  (-0.7632835E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8990471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2850  2.1512  1.8624  1.8624  1.5475  1.2688  1.0877  1.0877  1.0536  1.0536
  0.9517  0.8182  0.8182  0.7005  0.7005  0.4608  0.4608  0.6027  0.5215  0.5215
  0.5481  0.2585  0.2585  0.4744  0.4744  0.2869  0.3572  0.3572  0.4077  0.4077
  0.3657  0.3657  0.3781  0.3781  0.4261

  free energy =  -0.143022252875E+04  energy without entropy=  -0.143021453518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1298(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0707
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    2.4196: real time    2.4199
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4900: real time    2.5179

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4660412E-04  (-0.9318733E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.8990471 magnetization 

  free energy =  -0.143022257535E+04  energy without entropy=  -0.143021449027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.45510-17042.66700-17331.57549  -137.67062  -379.46092  -111.66690
  Hartree  2617.00848  2735.09206  2486.50623   -96.35679  -328.95295  -154.18312
  E(xc)   -4000.84144 -3994.69839 -3993.87189    -0.59938     1.23286    -2.33022
  Local    2118.36122  2022.51750  2560.55202   239.02444   710.46015   274.67466
  n-local -2691.29204 -2691.29204 -2691.29204     0.00000     0.00000     0.00000
  augment  1408.25491  1408.25491  1408.25491     0.00000     0.00000     0.00000
  Kinetic 10522.86878 10536.71181 10518.19278    -0.73967     0.55431     2.16454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.72665    -1.71262   -18.86496     3.65799     3.83345     8.65896
  in kB      -4.06798    -1.21658   -13.40088     2.59848     2.72312     6.15096
  external pressure =       -6.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     12.47 kB
  Total+kin.    17.818      17.366       2.230       4.407       1.658       6.562


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.22257535 eV

  energy  without entropy=    -1430.21449027  energy(sigma->0) =    -1430.21988033
 
 d Force = 0.1148844E+00[-0.223E-01, 0.252E+00]  d Energy = 0.1147315E+00 0.153E-03
 d Force =-0.6167061E+00[-0.289E+01, 0.166E+01]  d Ewald  =-0.6168600E+00 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1508


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.222575  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.823888 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5304: real time    0.6711
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4632.47       4586.06

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6286: real time   16.0772


--------------------------------------- Iteration   1299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0588
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7982: real time    3.7985
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9263: real time    3.9484

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1270491E+00  (-0.6716932E-02)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8931853 magnetization 

  free energy =  -0.143034957785E+04  energy without entropy=  -0.143034573499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0721
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6509: real time    3.6512
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8177

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1179499E-01  (-0.1241935E-01)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8853707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1989  2.1071  1.8873  1.8873  1.5739  1.3826  1.2296  1.2296  1.1187  1.1187
  0.9041  0.7894  0.7894  0.7698  0.7698  0.6222  0.6222  0.6211  0.6211  0.3998
  0.3998  0.5768  0.5058  0.5058  0.2882  0.2882  0.2557  0.3443  0.3443  0.4140
  0.4140  0.3275  0.3275  0.3535  0.3535  0.4262  0.4262

  free energy =  -0.143036137284E+04  energy without entropy=  -0.143035764272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0787
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.2947: real time    3.2950
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4354: real time    3.4698

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.5325365E-03  (-0.6909635E-03)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8873896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.1462  2.0462  2.0462  1.6811  1.6811  1.3525  1.3525  1.4052  1.1194  1.1194
  0.7997  0.7997  0.8167  0.7839  0.7839  0.7082  0.7082  0.3788  0.3788  0.6063
  0.6063  0.5203  0.5203  0.4991  0.4991  0.2944  0.2944  0.2666  0.3444  0.3444
  0.3789  0.3789  0.3266  0.3297  0.3817  0.3817  0.4370  0.4197

  free energy =  -0.143036190538E+04  energy without entropy=  -0.143035813634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1299(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0727
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3991: real time    2.3995
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4810: real time    2.4988

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.6293674E-04  (-0.8755358E-04)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8873896 magnetization 

  free energy =  -0.143036196831E+04  energy without entropy=  -0.143035822247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5595: real time    0.5599
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16973.17223-17055.38702-17349.78543  -139.35818  -377.41331  -119.72017
  Hartree  2641.83664  2726.59258  2470.80520   -95.87284  -325.29307  -157.96031
  E(xc)   -4000.67817 -3994.63818 -3993.78215    -0.49366     1.22786    -2.05748
  Local    2061.26434  2042.62541  2593.65066   239.95700   704.26582   285.23969
  n-local -2690.02808 -2690.02808 -2690.02808     0.00000     0.00000     0.00000
  augment  1408.36596  1408.36596  1408.36596     0.00000     0.00000     0.00000
  Kinetic 10521.97338 10536.14262 10517.23628    -0.89100     0.24506     2.66049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.06964    -1.95820   -19.16903     3.34132     3.03237     8.16222
  in kB      -4.31162    -1.39102   -13.61688     2.37353     2.15407     5.79810
  external pressure =       -6.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     12.27 kB
  Total+kin.    17.627      17.171       2.003       4.108       1.227       6.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.36196831 eV

  energy  without entropy=    -1430.35822247  energy(sigma->0) =    -1430.36071970
 
 d Force = 0.1393372E+00[-0.769E-03, 0.279E+00]  d Energy = 0.1393930E+00-0.557E-04
 d Force =-0.3530232E+00[-0.264E+01, 0.193E+01]  d Ewald  =-0.3533042E+00 0.281E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1447


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.361968  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.963281 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5397: real time    0.6870
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4630.78       4583.81

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5964: real time   15.9651


--------------------------------------- Iteration   1300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0860
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7361: real time    3.7365
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8628: real time    3.9129

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1424547E+00  (-0.4710042E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8777834 magnetization 

  free energy =  -0.143050436012E+04  energy without entropy=  -0.143050599527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0934
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6882: real time    3.6886
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8389: real time    3.8786

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1020577E-01  (-0.1090057E-01)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8701394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.2046  2.0297  1.7771  1.7771  1.5937  1.5356  1.5356  1.1531  0.9208  0.9208
  0.8813  0.8813  0.8876  0.8876  0.7123  0.7123  0.7215  0.5927  0.5927  0.3643
  0.3643  0.2113  0.5173  0.4825  0.4825  0.2866  0.2866  0.3222  0.3980  0.3980
  0.3529  0.3529  0.3824  0.3824  0.4260

  free energy =  -0.143051456589E+04  energy without entropy=  -0.143051602021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0708
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4510: real time    3.4514
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5890: real time    3.6156

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4097185E-03  (-0.6277574E-03)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8732712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.2370  2.0111  1.7843  1.7843  1.6128  1.5350  1.5350  1.1656  0.9298  0.9298
  0.8944  0.8944  0.8706  0.8706  0.7130  0.7130  0.6445  0.6445  0.7195  0.3708
  0.3708  0.2197  0.5005  0.5005  0.3049  0.3049  0.3615  0.3615  0.3214  0.3984
  0.3984  0.3670  0.3670  0.4669  0.4669  0.4298

  free energy =  -0.143051497561E+04  energy without entropy=  -0.143051667501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1300(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0693
    SETDIJ:  cpu time    0.0260: real time    0.0271
     EDDAV:  cpu time    2.3158: real time    2.3161
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3776: real time    2.4143

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1268578E-04  (-0.7205330E-04)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8732712 magnetization 

  free energy =  -0.143051498830E+04  energy without entropy=  -0.143051659069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16943.74028-17067.84210-17366.60480  -140.23623  -374.74005  -128.02840
  Hartree  2666.30168  2718.19320  2455.57984   -94.95801  -321.51899  -161.73314
  E(xc)   -4000.45943 -3994.53834 -3993.67355    -0.36814     1.20757    -1.76434
  Local    2006.27143  2062.39066  2624.87810   239.63727   697.45237   296.05667
  n-local -2688.71045 -2688.71045 -2688.71045     0.00000     0.00000     0.00000
  augment  1408.47567  1408.47567  1408.47567     0.00000     0.00000     0.00000
  Kinetic 10521.03416 10535.32705 10516.21136    -1.08901    -0.06832     3.11781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.45870    -2.33580   -19.47530     2.98588     2.33258     7.64860
  in kB      -4.58799    -1.65925   -13.83444     2.12104     1.65697     5.43324
  external pressure =       -6.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     12.02 kB
  Total+kin.    17.357      16.879       1.815       3.788       0.856       6.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.51498830 eV

  energy  without entropy=    -1430.51659069  energy(sigma->0) =    -1430.51552243
 
 d Force = 0.1531356E+00[ 0.110E-01, 0.295E+00]  d Energy = 0.1530200E+00 0.116E-03
 d Force =-0.1574554E+00[-0.244E+01, 0.213E+01]  d Ewald  =-0.1578694E+00 0.414E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.514988  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.116301 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5178: real time    0.5916
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4627.97       4584.23

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.6103: real time   15.9236


--------------------------------------- Iteration   1301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0887
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7500: real time    3.7504
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8753: real time    3.9287

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1450485E+00  (-0.5081589E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.8654194 magnetization 

  free energy =  -0.143066002412E+04  energy without entropy=  -0.143066787204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0844
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.6821: real time    3.6826
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8620

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1112495E-01  (-0.1176661E-01)
 number of electron     895.9999966 magnetization 
 augmentation part      199.8580151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.2689  2.0733  1.7755  1.7755  1.6790  1.5406  1.5406  1.1238  1.1238  1.0713
  0.8995  0.8995  0.8935  0.8935  0.6860  0.6860  0.7567  0.7567  0.6280  0.4383
  0.4383  0.5008  0.5008  0.2591  0.5011  0.3967  0.3967  0.2951  0.2951  0.3228
  0.3228  0.4411  0.4411  0.3690  0.3690  0.4305  0.3662  0.3662

  free energy =  -0.143067114906E+04  energy without entropy=  -0.143067915142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3759: real time    3.3762
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5113: real time    3.5405

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4488507E-03  (-0.6498322E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.8584262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.2364  2.1740  1.8401  1.8401  1.7292  1.4650  1.4650  1.2105  1.2105  1.0195
  1.0195  0.8981  0.8323  0.8323  0.7162  0.7162  0.7518  0.7518  0.5922  0.5922
  0.5234  0.5234  0.3175  0.3175  0.4104  0.4104  0.5118  0.3399  0.3399  0.2672
  0.4362  0.4362  0.4302  0.3630  0.3630  0.2991  0.3214  0.3565  0.3565

  free energy =  -0.143067159792E+04  energy without entropy=  -0.143067946395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1301(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4184: real time    2.4188
       DOS:  cpu time    0.0020: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.4798: real time    2.5094

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3067670E-04  (-0.7143944E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.8584262 magnetization 

  free energy =  -0.143067162859E+04  energy without entropy=  -0.143067965753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0841: real time    0.0841
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0636: real time    0.0652
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16916.42366-17079.88184-17381.87004  -140.29973  -371.47933  -136.53980
  Hartree  2689.07050  2709.71529  2441.44532   -93.38478  -317.39679  -165.32719
  E(xc)   -4000.19872 -3994.40579 -3993.54546    -0.22617     1.17019    -1.45110
  Local    1954.98542  2081.79858  2653.46288   237.81699   689.77387   306.92125
  n-local -2687.34349 -2687.34349 -2687.34349     0.00000     0.00000     0.00000
  augment  1408.58671  1408.58671  1408.58671     0.00000     0.00000     0.00000
  Kinetic 10520.12563 10534.24846 10515.13244    -1.31660    -0.36301     3.51237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.82910    -2.91357   -19.76312     2.58971     1.70493     7.11553
  in kB      -4.85111    -2.06968   -14.03889     1.83962     1.21111     5.05458
  external pressure =       -6.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     11.73 kB
  Total+kin.    17.058      16.442       1.678       3.449       0.523       6.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.67162859 eV

  energy  without entropy=    -1430.67965753  energy(sigma->0) =    -1430.67430491
 
 d Force = 0.1571906E+00[ 0.128E-01, 0.302E+00]  d Energy = 0.1566403E+00 0.550E-03
 d Force =-0.1151410E-01[-0.229E+01, 0.227E+01]  d Ewald  =-0.1205071E-01 0.537E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1876


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.671629  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.272941 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5300: real time    0.6216
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4625.72       4584.38

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6458: real time   16.0675


--------------------------------------- Iteration   1302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0799
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7733: real time    3.7735
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8969: real time    3.9421

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1429769E+00  (-0.3962871E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8467873 magnetization 

  free energy =  -0.143081457477E+04  energy without entropy=  -0.143082957263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0636
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6935: real time    3.6939
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8623

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8513986E-02  (-0.9099731E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8456779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.1645  1.8870  1.8695  1.8695  1.5260  1.5260  1.4020  1.1359  1.1359  0.8466
  0.8466  0.9771  0.8067  0.8067  0.7172  0.7172  0.4459  0.4459  0.6471  0.6471
  0.4094  0.4094  0.2744  0.2905  0.2905  0.3086  0.3086  0.4986  0.4986  0.4428
  0.4428  0.3814  0.3814  0.3853  0.3853  0.4591

  free energy =  -0.143082308876E+04  energy without entropy=  -0.143083841452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0906
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4088: real time    3.4091
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5358: real time    3.5930

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3392506E-03  (-0.5164558E-03)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8452454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.1924  2.0350  1.8209  1.8209  1.5154  1.5154  1.4763  1.1361  1.1361  1.0537
  0.8573  0.8573  0.8331  0.8331  0.7590  0.7590  0.4537  0.4537  0.6209  0.6209
  0.5699  0.3910  0.3910  0.2751  0.2751  0.3004  0.3162  0.3162  0.5028  0.4676
  0.4676  0.4255  0.4255  0.3751  0.3751  0.4054  0.4054

  free energy =  -0.143082342801E+04  energy without entropy=  -0.143083844279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1302(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0670
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    2.2558: real time    2.2560
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3205: real time    2.3519

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2970116E-04  (-0.5887168E-04)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8452454 magnetization 

  free energy =  -0.143082345771E+04  energy without entropy=  -0.143083851983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0741: real time    0.0741
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5566: real time    0.5570
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16891.45765-17091.38223-17395.44310  -139.56562  -367.68340  -145.19660
  Hartree  2710.86393  2701.55524  2428.23937   -91.19730  -313.20136  -168.96122
  E(xc)   -3999.89520 -3994.23809 -3993.38893    -0.06223     1.11883    -1.12615
  Local    1907.03120  2100.47941  2679.51909   234.59757   681.61755   318.01614
  n-local -2685.98610 -2685.98610 -2685.98610     0.00000     0.00000     0.00000
  augment  1408.73378  1408.73378  1408.73378     0.00000     0.00000     0.00000
  Kinetic 10519.31180 10532.94653 10513.98780    -1.60813    -0.66486     3.86649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.02972    -3.52293   -19.96956     2.16428     1.18677     6.59865
  in kB      -4.99362    -2.50254   -14.18554     1.53742     0.84303     4.68741
  external pressure =       -7.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     11.48 kB
  Total+kin.    16.840      15.980       1.635       3.101       0.251       6.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.82345771 eV

  energy  without entropy=    -1430.83851983  energy(sigma->0) =    -1430.82847842
 
 d Force = 0.1523752E+00[ 0.627E-02, 0.298E+00]  d Energy = 0.1518291E+00 0.546E-03
 d Force = 0.1083850E+00[-0.216E+01, 0.238E+01]  d Ewald  = 0.1077128E+00 0.672E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1175


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.823458  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.424770 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5277: real time    0.5939
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4627.83       4586.48

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5291: real time   15.8778


--------------------------------------- Iteration   1303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0949
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.7605: real time    3.7608
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8860: real time    3.9461

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1304125E+00  (-0.4560035E-02)
 number of electron     895.9999565 magnetization 
 augmentation part      199.8393089 magnetization 

  free energy =  -0.143095384054E+04  energy without entropy=  -0.143097657276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0661
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6928: real time    3.6932
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8318: real time    3.8540

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9613590E-02  (-0.1027173E-01)
 number of electron     895.9999565 magnetization 
 augmentation part      199.8321828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1356  2.1356  1.7960  1.7960  1.5315  1.5315  1.4394  1.2671  1.2671  1.1154
  0.8735  0.8735  0.8538  0.8538  0.7436  0.7436  0.6647  0.6647  0.4698  0.4698
  0.6271  0.5464  0.5464  0.4100  0.4100  0.2719  0.2719  0.2904  0.3137  0.3137
  0.3819  0.3819  0.4698  0.4698  0.3866  0.3866  0.3918  0.3918  0.4034

  free energy =  -0.143096345413E+04  energy without entropy=  -0.143098603362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0642
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3742: real time    3.3745
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5056: real time    3.5317

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3472015E-03  (-0.5481012E-03)
 number of electron     895.9999565 magnetization 
 augmentation part      199.8320534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.2534  1.9437  1.7711  1.7711  1.4452  1.3750  1.3750  1.1557  1.1557  0.8679
  0.8679  0.7849  0.7849  0.7707  0.4922  0.4922  0.6383  0.6383  0.6393  0.6393
  0.5134  0.5134  0.4877  0.4153  0.4153  0.3650  0.3650  0.4013  0.4013  0.2770
  0.3212  0.3212  0.3130  0.3702  0.3489

  free energy =  -0.143096380133E+04  energy without entropy=  -0.143098639326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1303(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0730
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2555: real time    2.2559
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3357: real time    2.3557

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3211958E-04  (-0.6089442E-04)
 number of electron     895.9999565 magnetization 
 augmentation part      199.8320534 magnetization 

  free energy =  -0.143096383345E+04  energy without entropy=  -0.143098633665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5537: real time    0.5541
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16869.04612-17102.24676-17407.21595  -138.07037  -363.42013  -153.93620
  Hartree  2731.21469  2693.02377  2416.25014   -88.71508  -308.88499  -172.54401
  E(xc)   -3999.57528 -3994.05787 -3993.22509     0.12007     1.05503    -0.79349
  Local    1863.00012  2118.94796  2702.56098   230.35056   672.98045   329.17740
  n-local -2684.65801 -2684.65801 -2684.65801     0.00000     0.00000     0.00000
  augment  1408.84893  1408.84893  1408.84893     0.00000     0.00000     0.00000
  Kinetic 10518.60760 10531.43671 10512.81214    -1.95307    -0.96724     4.17945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.23954    -4.33674   -20.25833     1.73211     0.76311     6.08316
  in kB      -5.14266    -3.08064   -14.39067     1.23042     0.54208     4.32122
  external pressure =       -7.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     11.17 kB
  Total+kin.    16.579      15.371       1.564       2.763       0.033       6.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.96383345 eV

  energy  without entropy=    -1430.98633665  energy(sigma->0) =    -1430.97133452
 
 d Force = 0.1407105E+00[-0.645E-02, 0.288E+00]  d Energy = 0.1403757E+00 0.335E-03
 d Force = 0.2268651E+00[-0.203E+01, 0.248E+01]  d Ewald  = 0.2260888E+00 0.776E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1356


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.963833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.565146 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5254: real time    0.6643
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4630.50       4585.50

    ORTHCH:  cpu time    0.2634: real time    0.2634
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4897: real time   15.8839


--------------------------------------- Iteration   1304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0948
    SETDIJ:  cpu time    0.0247: real time    0.0457
     EDDAV:  cpu time    3.7002: real time    3.7015
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.8245: real time    3.9079

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1131390E+00  (-0.5012749E-02)
 number of electron     895.9999668 magnetization 
 augmentation part      199.8209423 magnetization 

  free energy =  -0.143107694031E+04  energy without entropy=  -0.143110700012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0766
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6656: real time    3.6659
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8386

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1024643E-01  (-0.1088405E-01)
 number of electron     895.9999668 magnetization 
 augmentation part      199.8149536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.2883  1.9801  1.7848  1.7848  1.5090  1.5090  1.3502  1.2912  1.2912  0.9361
  0.9361  0.8966  0.8966  0.6168  0.6168  0.6986  0.6986  0.6654  0.5073  0.5073
  0.4399  0.4399  0.5169  0.5169  0.4176  0.4176  0.4800  0.4800  0.2750  0.3124
  0.3124  0.3175  0.3817  0.3817  0.3578  0.3578  0.3939

  free energy =  -0.143108718674E+04  energy without entropy=  -0.143111722908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0830
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3801: real time    3.3804
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5064: real time    3.5563

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4255544E-03  (-0.5802416E-03)
 number of electron     895.9999668 magnetization 
 augmentation part      199.8156708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.3140  1.9754  1.8005  1.8005  1.5229  1.5229  1.3901  1.2655  1.2655  0.8781
  0.8781  0.9254  0.9254  0.7140  0.7140  0.7134  0.7134  0.6758  0.4870  0.4870
  0.5647  0.5647  0.4336  0.4336  0.2559  0.2648  0.3993  0.3993  0.4769  0.4769
  0.4791  0.4269  0.4269  0.3619  0.3619  0.3425  0.3425  0.3369

  free energy =  -0.143108761229E+04  energy without entropy=  -0.143111755927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1304(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0727
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2583: real time    2.2586
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3304: real time    2.3582

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2810207E-04  (-0.6533944E-04)
 number of electron     895.9999668 magnetization 
 augmentation part      199.8156708 magnetization 

  free energy =  -0.143108764040E+04  energy without entropy=  -0.143111760194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5515: real time    0.5518
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16849.36386-17112.40753-17417.10463  -135.86939  -358.77133  -162.69249
  Hartree  2750.16639  2685.12194  2405.85199   -85.91825  -304.48267  -176.15336
  E(xc)   -3999.25178 -3993.87616 -3993.06311     0.31883     0.97746    -0.45897
  Local    1823.03502  2136.15643  2722.11910   225.08808   663.92201   340.42827
  n-local -2683.38890 -2683.38890 -2683.38890     0.00000     0.00000     0.00000
  augment  1408.90567  1408.90567  1408.90567     0.00000     0.00000     0.00000
  Kinetic 10517.98311 10529.74788 10511.58773    -2.32984    -1.24085     4.44302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.54581    -5.37215   -20.72363     1.28943     0.40462     5.56647
  in kB      -5.36023    -3.81615   -14.72120     0.91595     0.28742     3.95419
  external pressure =       -7.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.74 kB
  Total+kin.    16.219      14.606       1.396       2.432      -0.154       6.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.08764040 eV

  energy  without entropy=    -1431.11760194  energy(sigma->0) =    -1431.09762758
 
 d Force = 0.1240490E+00[-0.237E-01, 0.272E+00]  d Energy = 0.1238069E+00 0.242E-03
 d Force = 0.3684453E+00[-0.187E+01, 0.260E+01]  d Ewald  = 0.3675751E+00 0.870E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.087640  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.688953 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5267: real time    0.5882
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4630.78       4588.31

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4045: real time   15.7783


--------------------------------------- Iteration   1305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0642
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7303: real time    3.7306
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8853

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9059469E-01  (-0.6524666E-02)
 number of electron     895.9999862 magnetization 
 augmentation part      199.8029645 magnetization 

  free energy =  -0.143117820698E+04  energy without entropy=  -0.143121464049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0823
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6638: real time    3.6642
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8391

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1217883E-01  (-0.1286131E-01)
 number of electron     895.9999862 magnetization 
 augmentation part      199.8004632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2114  2.0566  1.7227  1.7227  1.5547  1.5547  1.5028  1.0171  1.0171  1.0659
  0.8376  0.8376  0.6267  0.6267  0.6531  0.6531  0.4793  0.4793  0.6029  0.6029
  0.3989  0.3989  0.4232  0.4232  0.2607  0.2772  0.3309  0.3309  0.5137  0.4741
  0.4741  0.3374  0.3549  0.4323  0.4323

  free energy =  -0.143119038581E+04  energy without entropy=  -0.143122720249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0840
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3400: real time    3.3405
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4872: real time    3.5178

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.5051327E-03  (-0.6610158E-03)
 number of electron     895.9999862 magnetization 
 augmentation part      199.8012019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1523  2.1523  1.7136  1.7136  1.5458  1.5458  1.5134  1.0430  1.0430  0.9176
  0.9176  0.9291  0.6199  0.6199  0.4768  0.4768  0.5239  0.5239  0.6647  0.6647
  0.4177  0.4177  0.2568  0.2736  0.3293  0.3293  0.3099  0.4669  0.4669  0.3594
  0.3594  0.5245  0.5245  0.4952  0.4952  0.4450

  free energy =  -0.143119089095E+04  energy without entropy=  -0.143122754346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1305(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0662
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3551: real time    2.3561
       DOS:  cpu time    0.0018: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.4270: real time    2.4516

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2590790E-04  (-0.7365287E-04)
 number of electron     895.9999862 magnetization 
 augmentation part      199.8012019 magnetization 

  free energy =  -0.143119091685E+04  energy without entropy=  -0.143122762886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16832.55343-17121.82304-17425.05278  -133.03446  -353.82939  -171.39695
  Hartree  2766.74592  2677.16168  2396.47920   -82.76324  -300.20312  -179.47777
  E(xc)   -3998.91618 -3993.67976 -3992.88711     0.52889     0.88313    -0.12574
  Local    1788.31325  2152.71813  2738.69072   218.86186   654.73754   351.40743
  n-local -2682.25086 -2682.25086 -2682.25086     0.00000     0.00000     0.00000
  augment  1408.96026  1408.96026  1408.96026     0.00000     0.00000     0.00000
  Kinetic 10517.55770 10528.00608 10510.40641    -2.72872    -1.46406     4.64554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.77482    -6.53898   -21.28563     0.86432     0.12410     5.05252
  in kB      -5.52291    -4.64502   -15.12042     0.61398     0.08816     3.58910
  external pressure =       -8.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     10.27 kB
  Total+kin.    15.884      13.750       1.182       2.128      -0.298       6.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.19091685 eV

  energy  without entropy=    -1431.22762886  energy(sigma->0) =    -1431.20315419
 
 d Force = 0.1038892E+00[-0.442E-01, 0.252E+00]  d Energy = 0.1032765E+00 0.613E-03
 d Force = 0.5539963E+00[-0.166E+01, 0.277E+01]  d Ewald  = 0.5530697E+00 0.927E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0103

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.190917  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.792229 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5230: real time    0.6696
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4631.91       4589.16

    ORTHCH:  cpu time    0.2555: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5045: real time   15.9098


--------------------------------------- Iteration   1306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7402: real time    3.7405
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8681: real time    3.9025

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6725198E-01  (-0.6884281E-02)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7912234 magnetization 

  free energy =  -0.143125814292E+04  energy without entropy=  -0.143130030606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.0945
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6647: real time    3.6650
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7910: real time    3.8540

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1279467E-01  (-0.1354687E-01)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7890139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1771  2.1771  1.7436  1.7436  1.5419  1.5419  1.4985  1.1652  1.1652  1.0013
  0.9558  0.9558  0.8169  0.8169  0.7424  0.7424  0.6040  0.6040  0.4764  0.4764
  0.2625  0.2625  0.3984  0.3984  0.4552  0.4552  0.3333  0.3333  0.4984  0.4984
  0.4995  0.4995  0.3213  0.3516  0.3935  0.3935  0.4788  0.4410

  free energy =  -0.143127093760E+04  energy without entropy=  -0.143131303871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4890: real time    3.4894
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6178: real time    3.6531

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5282103E-03  (-0.7432207E-03)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7889786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.1827  2.1827  1.7184  1.7184  1.6189  1.6189  1.4604  1.1766  1.1766  1.0278
  1.0278  1.0284  0.8344  0.8344  0.7316  0.7316  0.6072  0.6072  0.5311  0.5311
  0.4546  0.4546  0.2618  0.2618  0.4330  0.4330  0.2826  0.3292  0.3292  0.4691
  0.4691  0.4903  0.4903  0.4745  0.4068  0.4068  0.3679  0.3679  0.3543

  free energy =  -0.143127146581E+04  energy without entropy=  -0.143131338978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1306(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0765
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4129: real time    2.4131
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4838: real time    2.5188

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5008470E-04  (-0.8148516E-04)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7889786 magnetization 

  free energy =  -0.143127151589E+04  energy without entropy=  -0.143131364572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0051
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16818.72677-17130.47984-17431.02760  -129.64990  -348.69853  -179.97976
  Hartree  2781.35256  2669.88319  2388.79469   -79.08032  -295.78274  -183.11209
  E(xc)   -3998.56345 -3993.47121 -3992.69600     0.74514     0.77756     0.20526
  Local    1758.72802  2168.01461  2751.74008   211.56137   645.22263   362.69176
  n-local -2681.28918 -2681.28918 -2681.28918     0.00000     0.00000     0.00000
  augment  1409.03602  1409.03602  1409.03602     0.00000     0.00000     0.00000
  Kinetic 10517.27702 10526.23741 10509.25189    -3.12353    -1.64134     4.78011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.81726    -7.70049   -21.82159     0.45276    -0.12242     4.58528
  in kB      -5.55305    -5.47010   -15.50114     0.32162    -0.08696     3.25719
  external pressure =       -8.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      9.85 kB
  Total+kin.    15.658      12.902       1.005       1.846      -0.429       6.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.27151589 eV

  energy  without entropy=    -1431.31364572  energy(sigma->0) =    -1431.28555917
 
 d Force = 0.8133373E-01[-0.672E-01, 0.230E+00]  d Energy = 0.8059904E-01 0.735E-03
 d Force = 0.8062943E+00[-0.138E+01, 0.299E+01]  d Ewald  = 0.8053019E+00 0.992E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.271516  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.872828 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5290: real time    0.6435
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4633.03       4586.77

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7046: real time   16.0929


--------------------------------------- Iteration   1307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0786
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    3.7418: real time    3.7421
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8681: real time    3.9118

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4404726E-01  (-0.7589548E-02)
 number of electron     896.0000089 magnetization 
 augmentation part      199.7819259 magnetization 

  free energy =  -0.143131551307E+04  energy without entropy=  -0.143136118129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0643
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6568: real time    3.6571
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7903: real time    3.8141

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1315032E-01  (-0.1383984E-01)
 number of electron     896.0000088 magnetization 
 augmentation part      199.7786198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.0799  2.0799  1.7999  1.6951  1.6951  1.2814  1.2814  1.1348  1.1348  0.9341
  0.9341  0.8646  0.6092  0.6092  0.6834  0.6834  0.7312  0.4629  0.4629  0.4211
  0.4211  0.2762  0.3427  0.3427  0.3305  0.3305  0.3460  0.3460  0.4130  0.4130
  0.4643  0.4643  0.5147  0.5147  0.4939  0.4939

  free energy =  -0.143132866338E+04  energy without entropy=  -0.143137450245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0688
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3710: real time    3.3713
       DOS:  cpu time    0.0019: real time    0.0067
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5044: real time    3.5391

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5468919E-03  (-0.7372433E-03)
 number of electron     896.0000088 magnetization 
 augmentation part      199.7780469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1039  2.1039  1.7387  1.7387  1.6952  1.3181  1.3181  1.1037  1.1037  1.0487
  1.0487  0.9061  0.6285  0.6285  0.7124  0.7124  0.6472  0.6472  0.4760  0.4760
  0.4149  0.4149  0.4365  0.4365  0.3028  0.3028  0.3442  0.3442  0.3174  0.4570
  0.4570  0.3653  0.3653  0.4175  0.4175  0.4827  0.4827

  free energy =  -0.143132921027E+04  energy without entropy=  -0.143137486590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1307(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4441: real time    2.4444
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5151: real time    2.5353

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5559702E-04  (-0.8805925E-04)
 number of electron     896.0000088 magnetization 
 augmentation part      199.7780469 magnetization 

  free energy =  -0.143132926587E+04  energy without entropy=  -0.143137493894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5662: real time    0.5663
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16807.96802-17138.38660-17435.01881  -125.81213  -343.48834  -188.37473
  Hartree  2793.70576  2662.84538  2382.26829   -75.21306  -291.45560  -186.62627
  E(xc)   -3998.21376 -3993.26198 -3992.50405     0.96150     0.66103     0.52555
  Local    1734.49056  2182.41281  2761.64953   203.62167   635.73098   373.74655
  n-local -2680.53141 -2680.53141 -2680.53141     0.00000     0.00000     0.00000
  augment  1409.10056  1409.10056  1409.10056     0.00000     0.00000     0.00000
  Kinetic 10517.16162 10524.51347 10508.14997    -3.48477    -1.74403     4.83908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.88617    -8.93925   -22.51740     0.07322    -0.29596     4.11018
  in kB      -5.60200    -6.35007   -15.99542     0.05201    -0.21024     2.91970
  external pressure =       -9.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.37 kB
  Total+kin.    15.389      12.004       0.731       1.597      -0.518       6.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.32926587 eV

  energy  without entropy=    -1431.37493894  energy(sigma->0) =    -1431.34449023
 
 d Force = 0.5857559E-01[-0.890E-01, 0.206E+00]  d Energy = 0.5774998E-01 0.826E-03
 d Force = 0.1140560E+01[-0.102E+01, 0.330E+01]  d Ewald  = 0.1139548E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.329266  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.930578 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5299: real time    0.6685
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4634.30       4587.61

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6338: real time   15.9927


--------------------------------------- Iteration   1308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0749
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7099: real time    3.7102
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8381: real time    3.8765

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2574308E-01  (-0.5563734E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7703226 magnetization 

  free energy =  -0.143135495335E+04  energy without entropy=  -0.143140207402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0605
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6649: real time    3.6652
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8241

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1054959E-01  (-0.1113394E-01)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7676597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1048  2.1048  1.7850  1.7850  1.6489  1.4453  1.4453  1.2249  1.0853  1.0853
  1.0185  0.9280  0.6184  0.6184  0.7435  0.7435  0.5193  0.5193  0.6093  0.6093
  0.5715  0.4507  0.4507  0.4831  0.4831  0.3303  0.3303  0.2891  0.2891  0.4520
  0.4520  0.4877  0.4877  0.3171  0.3968  0.3968  0.4168  0.3669  0.3669

  free energy =  -0.143136550295E+04  energy without entropy=  -0.143141279759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0808
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.3562: real time    3.3566
       DOS:  cpu time    0.0017: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4942: real time    3.5329

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4034368E-03  (-0.5865081E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7674881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.0793  2.0793  1.7076  1.7076  1.7019  1.7019  1.1447  1.1447  1.0116  1.0116
  0.8527  0.8527  0.5532  0.5532  0.6672  0.6672  0.5216  0.5216  0.5896  0.4584
  0.4584  0.3470  0.3470  0.4491  0.4491  0.2701  0.4769  0.4769  0.3180  0.3180
  0.3379  0.4040  0.4040  0.3714  0.3986

  free energy =  -0.143136590638E+04  energy without entropy=  -0.143141321363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1308(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0722
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3908: real time    2.3910
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4516: real time    2.4906

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3798481E-04  (-0.7334667E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7674881 magnetization 

  free energy =  -0.143136594437E+04  energy without entropy=  -0.143141323776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16800.32930-17145.57187-17437.03960  -121.62596  -338.31220  -196.51904
  Hartree  2804.13242  2655.78341  2377.62071   -71.53919  -287.58767  -189.93934
  E(xc)   -3997.86904 -3993.05983 -3992.30992     1.17403     0.53222     0.83494
  Local    1715.42626  2196.26728  2767.79194   195.54197   626.71090   384.42608
  n-local -2679.96424 -2679.96424 -2679.96424     0.00000     0.00000     0.00000
  augment  1409.14842  1409.14842  1409.14842     0.00000     0.00000     0.00000
  Kinetic 10517.17556 10522.87567 10507.08678    -3.81687    -1.75503     4.81840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.91140   -10.15264   -23.29740    -0.26603    -0.41177     3.62104
  in kB      -5.61993    -7.21201   -16.54950    -0.18897    -0.29251     2.57224
  external pressure =       -9.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.89 kB
  Total+kin.    15.131      11.134       0.410       1.383      -0.573       6.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.36594437 eV

  energy  without entropy=    -1431.41323776  energy(sigma->0) =    -1431.38170883
 
 d Force = 0.3738847E-01[-0.110E+00, 0.184E+00]  d Energy = 0.3667850E-01 0.710E-03
 d Force = 0.1568603E+01[-0.558E+00, 0.369E+01]  d Ewald  = 0.1567605E+01 0.998E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1213


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.365944  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.967257 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5342: real time    0.6198
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4638.80       4583.25

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5256: real time   15.8761


--------------------------------------- Iteration   1309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0719
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7085: real time    3.7088
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.8350: real time    3.8769

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8404786E-02  (-0.6332082E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.7605717 magnetization 

  free energy =  -0.143137431117E+04  energy without entropy=  -0.143142115994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0634
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6739: real time    3.6742
       DOS:  cpu time    0.0019: real time    0.0048
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8410

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9713154E-02  (-0.1040274E-01)
 number of electron     896.0000055 magnetization 
 augmentation part      199.7570913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.0512  2.0512  1.6887  1.6887  1.7688  1.7227  1.2166  1.2166  1.0706  1.0706
  0.9134  0.9134  0.5574  0.5574  0.7640  0.5046  0.5046  0.6671  0.6671  0.5665
  0.5665  0.4468  0.4468  0.3532  0.3532  0.5040  0.5040  0.2703  0.2703  0.4119
  0.4119  0.4479  0.4026  0.3621  0.3621  0.3626  0.3311

  free energy =  -0.143138402433E+04  energy without entropy=  -0.143143090362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3471: real time    3.3479
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4831: real time    3.5129

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4068611E-03  (-0.5603095E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.7574613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.0919  2.0919  1.7461  1.7461  1.6676  1.6676  1.4590  1.0890  1.0890  1.0351
  1.0351  0.5635  0.5635  0.7961  0.7961  0.6794  0.6794  0.7153  0.6543  0.4788
  0.4788  0.4606  0.4606  0.3638  0.3638  0.2532  0.4857  0.4857  0.4001  0.4001
  0.3004  0.4471  0.3650  0.3650  0.3527  0.3527  0.3925  0.3925

  free energy =  -0.143138443119E+04  energy without entropy=  -0.143143126454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1309(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0778
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2293: real time    2.2297
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3009: real time    2.3357

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3404646E-04  (-0.6270876E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.7574613 magnetization 

  free energy =  -0.143138446523E+04  energy without entropy=  -0.143143132086E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16795.82894-17152.07812-17437.12685  -117.20716  -333.28240  -204.35545
  Hartree  2812.01260  2649.09650  2374.45616   -67.83301  -283.68579  -193.20542
  E(xc)   -3997.53162 -3992.86772 -3992.12070     1.37893     0.39156     1.12970
  Local    1702.16852  2209.15386  2770.52710   187.20565   617.71408   394.81680
  n-local -2679.57842 -2679.57842 -2679.57842     0.00000     0.00000     0.00000
  augment  1409.18132  1409.18132  1409.18132     0.00000     0.00000     0.00000
  Kinetic 10517.28195 10521.29910 10506.08027    -4.09438    -1.65364     4.74178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.92608   -11.42496   -24.21260    -0.54997    -0.51618     3.12741
  in kB      -5.63036    -8.11582   -17.19962    -0.39068    -0.36668     2.22158
  external pressure =      -10.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.37 kB
  Total+kin.    14.862      10.232       0.003       1.210      -0.627       5.882


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.38446523 eV

  energy  without entropy=    -1431.43132086  energy(sigma->0) =    -1431.40008378
 
 d Force = 0.1912575E-01[-0.126E+00, 0.165E+00]  d Energy = 0.1852086E-01 0.605E-03
 d Force = 0.2093823E+01[-0.385E-02, 0.419E+01]  d Ewald  = 0.2092889E+01 0.933E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.384465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.985778 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5325: real time    0.6259
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4637.25       4582.97

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3716: real time   15.6991


--------------------------------------- Iteration   1310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0647
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7592: real time    3.7596
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8859: real time    3.9157

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6534119E-02  (-0.7224389E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7521851 magnetization 

  free energy =  -0.143137789707E+04  energy without entropy=  -0.143142237347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0685
    SETDIJ:  cpu time    0.0249: real time    0.0260
     EDDAV:  cpu time    3.6621: real time    3.6625
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8344

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1072366E-01  (-0.1143019E-01)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7464079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.0269  2.0155  2.0155  1.6259  1.6259  1.5071  1.5071  1.2168  1.1338  1.1338
  0.8679  0.8679  0.6465  0.6465  0.7716  0.4663  0.4663  0.6036  0.6036  0.4555
  0.4555  0.5064  0.5064  0.2427  0.3408  0.3408  0.2799  0.3990  0.3990  0.4511
  0.3744  0.3744  0.4072  0.3505  0.3739

  free energy =  -0.143138862073E+04  energy without entropy=  -0.143143305385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3829: real time    3.3832
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5205: real time    3.5444

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4857397E-03  (-0.6187905E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7500261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.0182  2.0182  2.0225  1.6305  1.6305  1.4938  1.4938  1.4329  1.1845  1.1845
  0.8651  0.8651  0.7749  0.6384  0.6384  0.4902  0.4902  0.4505  0.4505  0.5904
  0.5904  0.4849  0.4849  0.2425  0.5098  0.3379  0.3379  0.3925  0.3925  0.3128
  0.3128  0.3323  0.4285  0.4285  0.4152  0.4152

  free energy =  -0.143138910647E+04  energy without entropy=  -0.143143357751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1310(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0613
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3327: real time    2.3328
       DOS:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3961: real time    2.4237

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4200561E-04  (-0.7034209E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7500261 magnetization 

  free energy =  -0.143138914847E+04  energy without entropy=  -0.143143360609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16794.45194-17157.95615-17435.33975  -112.67797  -328.50377  -211.83473
  Hartree  2817.67494  2642.70794  2372.60204   -64.21002  -280.28354  -196.37481
  E(xc)   -3997.20328 -3992.68228 -3991.93388     1.57638     0.24566     1.40668
  Local    1694.31475  2221.23620  2770.09842   178.85746   609.43432   404.79381
  n-local -2679.35919 -2679.35919 -2679.35919     0.00000     0.00000     0.00000
  augment  1409.19969  1409.19969  1409.19969     0.00000     0.00000     0.00000
  Kinetic 10517.49604 10519.77615 10505.14220    -4.34019    -1.45794     4.63708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.96048   -12.70913   -25.22196    -0.79434    -0.56527     2.62804
  in kB      -5.65479    -9.02804   -17.91662    -0.56426    -0.40155     1.86685
  external pressure =      -10.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.81 kB
  Total+kin.    14.562       9.335      -0.465       1.063      -0.647       5.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.38914847 eV

  energy  without entropy=    -1431.43360609  energy(sigma->0) =    -1431.40396768
 
 d Force = 0.5021078E-02[-0.139E+00, 0.149E+00]  d Energy = 0.4683240E-02 0.338E-03
 d Force = 0.2714597E+01[ 0.643E+00, 0.479E+01]  d Ewald  = 0.2713748E+01 0.849E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.389148  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.990461 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5317: real time    0.6400
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4637.11       4580.44

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5298: real time   15.8921


--------------------------------------- Iteration   1311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6973: real time    3.6978
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8234: real time    3.8491

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1543620E-01  (-0.7080039E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7428153 magnetization 

  free energy =  -0.143137367027E+04  energy without entropy=  -0.143141317466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6359: real time    3.6363
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7678: real time    3.7973

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1028751E-01  (-0.1099955E-01)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7402465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.1493  1.9771  1.9771  1.7095  1.6173  1.6173  1.5048  1.5048  1.1805  1.1805
  0.8905  0.8905  0.6353  0.6353  0.6877  0.6877  0.4668  0.4668  0.7023  0.6692
  0.4614  0.4614  0.2411  0.5417  0.5417  0.3331  0.3331  0.2963  0.3903  0.3903
  0.5234  0.3257  0.3578  0.4400  0.4400  0.4189  0.4189  0.3992

  free energy =  -0.143138395777E+04  energy without entropy=  -0.143142392899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0712
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4356: real time    3.4359
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5613: real time    3.5986

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4793583E-03  (-0.6058741E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7410746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.1414  1.9913  1.9913  1.7321  1.7321  1.6699  1.5220  1.5220  1.1788  1.1788
  0.9360  0.9360  0.8171  0.8171  0.6973  0.6973  0.6762  0.4740  0.4740  0.6133
  0.5268  0.5268  0.4518  0.4518  0.2380  0.2586  0.3943  0.3943  0.3226  0.3226
  0.5155  0.3238  0.3713  0.3713  0.3598  0.4419  0.4419  0.4413  0.4008

  free energy =  -0.143138443713E+04  energy without entropy=  -0.143142433211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1311(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3037: real time    2.3041
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3649: real time    2.4002

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4007422E-04  (-0.6565809E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7410746 magnetization 

  free energy =  -0.143138447720E+04  energy without entropy=  -0.143142443456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.2062: real time    0.2063
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16796.14251-17163.26159-17431.76140  -108.16419  -324.07232  -218.91302
  Hartree  2820.82507  2636.23284  2372.40654   -60.72617  -277.07047  -199.47419
  E(xc)   -3996.88430 -3992.51002 -3991.74888     1.75985     0.09419     1.66069
  Local    1692.04004  2232.86778  2766.17037   170.64700   601.63794   414.31989
  n-local -2679.20957 -2679.20957 -2679.20957     0.00000     0.00000     0.00000
  augment  1409.20539  1409.20539  1409.20539     0.00000     0.00000     0.00000
  Kinetic 10517.75907 10518.26894 10504.26702    -4.54481    -1.16333     4.53249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.03829   -14.03771   -26.30200    -1.02832    -0.57399     2.12586
  in kB      -5.71006    -9.97180   -18.68384    -0.73047    -0.40774     1.51012
  external pressure =      -11.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.22 kB
  Total+kin.    14.217       8.422      -0.981       0.917      -0.642       5.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.38447720 eV

  energy  without entropy=    -1431.42443456  energy(sigma->0) =    -1431.39779632
 
 d Force =-0.4295428E-02[-0.147E+00, 0.138E+00]  d Energy =-0.4671268E-02 0.376E-03
 d Force = 0.3418741E+01[ 0.137E+01, 0.547E+01]  d Ewald  = 0.3418002E+01 0.738E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.384477  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.985790 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5263: real time    0.5925
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4635.28       4581.42

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4709: real time   15.7425


--------------------------------------- Iteration   1312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0594
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6802: real time    3.6807
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8058: real time    3.8293

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1898203E-01  (-0.6551588E-02)
 number of electron     895.9999856 magnetization 
 augmentation part      199.7350677 magnetization 

  free energy =  -0.143136545510E+04  energy without entropy=  -0.143139904111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6239: real time    3.6243
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7522: real time    3.7821

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9855690E-02  (-0.1051712E-01)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7343638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.2976  2.0648  1.8559  1.7025  1.7025  1.7463  1.0959  1.0959  1.1484  1.1484
  1.0618  0.8389  0.8389  0.6250  0.6250  0.4568  0.4568  0.5059  0.5059  0.6284
  0.6284  0.2505  0.2505  0.3697  0.3697  0.2738  0.4843  0.4843  0.4006  0.4006
  0.3470  0.3470  0.3578  0.4805  0.4401  0.4239

  free energy =  -0.143137531079E+04  energy without entropy=  -0.143140864107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0629
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5043: real time    3.5046
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6314: real time    3.6618

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4248251E-03  (-0.6083364E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7339150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.3142  2.0173  2.0173  1.7494  1.7494  1.7119  1.1703  1.1703  1.0999  1.0999
  1.0656  0.9546  0.7756  0.6952  0.6952  0.6678  0.5542  0.5542  0.4600  0.4600
  0.4997  0.4997  0.2590  0.2590  0.2459  0.3757  0.3757  0.3978  0.3978  0.3356
  0.3778  0.3778  0.3784  0.4929  0.4515  0.4515  0.4502

  free energy =  -0.143137573562E+04  energy without entropy=  -0.143140927209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1312(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    2.2330: real time    2.2333
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2924: real time    2.3299

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2966615E-04  (-0.6742888E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7339150 magnetization 

  free energy =  -0.143137576528E+04  energy without entropy=  -0.143140916876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5633: real time    0.5634
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16800.80858-17168.05031-17426.49967  -103.79106  -320.06823  -225.55207
  Hartree  2821.76744  2630.09613  2373.32620   -57.59609  -274.44774  -202.26435
  E(xc)   -3996.57274 -3992.34521 -3991.56223     1.92790    -0.06065     1.89402
  Local    1694.98683  2243.69657  2759.44822   162.92934   594.82255   423.10402
  n-local -2679.13815 -2679.13815 -2679.13815     0.00000     0.00000     0.00000
  augment  1409.20873  1409.20873  1409.20873     0.00000     0.00000     0.00000
  Kinetic 10518.08504 10516.78638 10503.48450    -4.72312    -0.78640     4.44228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.10290   -15.37733   -27.36389    -1.25303    -0.54047     1.62391
  in kB      -5.75596   -10.92342   -19.43816    -0.89010    -0.38392     1.15356
  external pressure =      -12.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.63 kB
  Total+kin.    13.869       7.517      -1.484       0.766      -0.609       5.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.37576528 eV

  energy  without entropy=    -1431.40916876  energy(sigma->0) =    -1431.38689978
 
 d Force =-0.8056675E-02[-0.148E+00, 0.132E+00]  d Energy =-0.8711921E-02 0.655E-03
 d Force = 0.4193530E+01[ 0.216E+01, 0.622E+01]  d Ewald  = 0.4192954E+01 0.576E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.2237


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.375765  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.977078 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5337: real time    0.6803
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4636.69       4580.44

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4516: real time   15.9350


--------------------------------------- Iteration   1313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0854
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7066: real time    3.7069
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8336: real time    3.8845

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1732223E-01  (-0.5925819E-02)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7286247 magnetization 

  free energy =  -0.143135841339E+04  energy without entropy=  -0.143138315038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0690
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6588: real time    3.6592
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7879: real time    3.8208

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8920821E-02  (-0.9627730E-02)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7267892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.2936  1.9851  1.9851  1.7576  1.7576  1.7223  1.2352  1.2352  1.1167  1.1167
  1.0084  0.9543  0.7023  0.7023  0.7853  0.7853  0.7623  0.4764  0.4764  0.5732
  0.5000  0.5000  0.2354  0.2354  0.5321  0.4928  0.4928  0.3626  0.3626  0.4053
  0.4053  0.2894  0.2894  0.3603  0.3603  0.3683  0.4350  0.4350  0.4277

  free energy =  -0.143136733421E+04  energy without entropy=  -0.143139225648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0681: real time    0.0893
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4060: real time    3.4063
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5685: real time    3.5906

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3828368E-03  (-0.5593512E-03)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7279290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1206  2.0171  2.0171  1.7338  1.5469  1.5469  1.3874  1.1654  1.1654  0.8992
  0.8594  0.8594  0.6818  0.6818  0.7665  0.5143  0.5143  0.5122  0.5122  0.5876
  0.5876  0.2529  0.2529  0.3976  0.3976  0.2785  0.2785  0.3342  0.3553  0.3553
  0.3792  0.3792  0.4612  0.4612  0.4067

  free energy =  -0.143136771705E+04  energy without entropy=  -0.143139278174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1313(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3355: real time    2.3356
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4059: real time    2.4250

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4464216E-04  (-0.7297118E-04)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7279290 magnetization 

  free energy =  -0.143136776169E+04  energy without entropy=  -0.143139269738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5572: real time    0.5573
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16808.32205-17172.37202-17419.68200   -99.67972  -316.55511  -231.71880
  Hartree  2820.01365  2624.23958  2375.84393   -54.93413  -271.99241  -204.98998
  E(xc)   -3996.26406 -3992.18368 -3991.37196     2.08164    -0.21089     2.10901
  Local    1703.53522  2253.83963  2749.58935   155.97097   588.68650   431.39471
  n-local -2679.09298 -2679.09298 -2679.09298     0.00000     0.00000     0.00000
  augment  1409.22913  1409.22913  1409.22913     0.00000     0.00000     0.00000
  Kinetic 10518.42082 10515.26866 10502.78407    -4.89152    -0.37106     4.36012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.11175   -16.70316   -28.33195    -1.45276    -0.44296     1.15506
  in kB      -5.76225   -11.86523   -20.12583    -1.03198    -0.31466     0.82050
  external pressure =      -12.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.09 kB
  Total+kin.    13.550       6.638      -1.924       0.619      -0.532       5.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.36776169 eV

  energy  without entropy=    -1431.39269738  energy(sigma->0) =    -1431.37607359
 
 d Force =-0.7227848E-02[-0.146E+00, 0.132E+00]  d Energy =-0.8003592E-02 0.776E-03
 d Force = 0.5018060E+01[ 0.300E+01, 0.704E+01]  d Ewald  = 0.5017646E+01 0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1185


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.367762  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.969074 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5216: real time    0.6133
    FEWALD:  cpu time    0.0086: real time    0.0095

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4633.03       4581.28

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5230: real time   15.8669


--------------------------------------- Iteration   1314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1155
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7276: real time    3.7280
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8550: real time    3.9337

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1155257E-01  (-0.5384854E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7248027 magnetization 

  free energy =  -0.143135616448E+04  energy without entropy=  -0.143137132835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0687
    SETDIJ:  cpu time    0.0241: real time    0.0245
     EDDAV:  cpu time    3.6678: real time    3.6681
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7945: real time    3.8299

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7729644E-02  (-0.8441135E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7233611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.1175  1.9409  1.9409  1.7668  1.5407  1.5407  1.3408  1.3408  1.0773  1.0309
  1.0309  0.8048  0.8048  0.6264  0.6264  0.6569  0.6569  0.6442  0.5156  0.5156
  0.4209  0.4209  0.4956  0.4956  0.2552  0.2552  0.5032  0.2754  0.2990  0.4014
  0.4014  0.3305  0.3305  0.3531  0.3531  0.4001  0.3906

  free energy =  -0.143136389413E+04  energy without entropy=  -0.143137903051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0778
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3914: real time    3.3917
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5265: real time    3.5643

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3423695E-03  (-0.4753286E-03)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7230728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.1336  1.9738  1.9738  1.7766  1.5123  1.5123  1.4434  1.1098  1.1098  1.1226
  1.1226  0.8129  0.8129  0.6396  0.6396  0.7531  0.7531  0.7028  0.5360  0.5360
  0.4601  0.4601  0.5482  0.4248  0.4248  0.2584  0.2584  0.2759  0.2891  0.3489
  0.3489  0.3327  0.3327  0.4026  0.4026  0.4509  0.3896  0.4066

  free energy =  -0.143136423650E+04  energy without entropy=  -0.143137945557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1314(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.0845
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1922: real time    2.1925
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2772: real time    2.3042

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3584611E-04  (-0.5390127E-04)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7230728 magnetization 

  free energy =  -0.143136427234E+04  energy without entropy=  -0.143137945481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5572: real time    0.5576
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16818.52000-17176.26739-17411.45406   -95.94243  -313.57508  -237.38497
  Hartree  2815.88180  2618.63969  2379.56930   -52.78656  -270.20808  -207.49931
  E(xc)   -3995.95493 -3992.02550 -3991.17274     2.22302    -0.35708     2.30102
  Local    1717.18284  2263.35372  2737.16557   149.92562   583.82126   438.96961
  n-local -2679.05398 -2679.05398 -2679.05398     0.00000     0.00000     0.00000
  augment  1409.27628  1409.27628  1409.27628     0.00000     0.00000     0.00000
  Kinetic 10518.72474 10513.75481 10502.14411    -5.07786     0.04789     4.28832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.09473   -17.95385   -29.15699    -1.65821    -0.27109     0.67468
  in kB      -5.75016   -12.75367   -20.71191    -1.17792    -0.19257     0.47926
  external pressure =      -13.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.60 kB
  Total+kin.    13.243       5.830      -2.269       0.450      -0.400       4.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.36427234 eV

  energy  without entropy=    -1431.37945481  energy(sigma->0) =    -1431.36933317
 
 d Force =-0.2840002E-02[-0.141E+00, 0.135E+00]  d Energy =-0.3489348E-02 0.649E-03
 d Force = 0.5865455E+01[ 0.385E+01, 0.788E+01]  d Ewald  = 0.5865217E+01 0.239E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.364272  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.965585 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5363: real time    0.6985
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4631.34       4586.06

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4033: real time   15.8160


--------------------------------------- Iteration   1315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0774
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7020: real time    3.7023
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8291: real time    3.8715

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4083267E-02  (-0.5222961E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.7207900 magnetization 

  free energy =  -0.143136015323E+04  energy without entropy=  -0.143136454076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0661
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6455: real time    3.6463
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7832: real time    3.8061

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7863260E-02  (-0.8534485E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7186110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1857  1.9240  1.9240  1.8939  1.5912  1.2680  1.2680  1.2989  1.1153  1.1153
  0.9841  0.7659  0.7659  0.6391  0.6391  0.5822  0.5822  0.6398  0.4315  0.4315
  0.2538  0.2538  0.3407  0.3407  0.4898  0.4898  0.4309  0.4309  0.4586  0.4169
  0.3259  0.3590  0.3590  0.3749  0.3681

  free energy =  -0.143136801649E+04  energy without entropy=  -0.143137265839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0690
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4566: real time    3.4570
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5979: real time    3.6216

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3468272E-03  (-0.4946635E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7190913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.1904  1.9857  1.9857  1.8958  1.5844  1.3557  1.3557  1.3568  1.1067  1.1067
  0.9911  0.7451  0.7451  0.7353  0.7353  0.5433  0.5433  0.6408  0.5538  0.5538
  0.3914  0.3914  0.2575  0.2575  0.3462  0.3462  0.4928  0.4693  0.4693  0.4020
  0.4020  0.3305  0.3305  0.3538  0.3738  0.4012

  free energy =  -0.143136836332E+04  energy without entropy=  -0.143137302056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1315(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0695
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.2036: real time    2.2039
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2794: real time    2.3015

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2801807E-04  (-0.5693952E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7190913 magnetization 

  free energy =  -0.143136839134E+04  energy without entropy=  -0.143137303181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0634: real time    0.0702
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16831.20446-17179.76980-17401.97500   -92.67868  -311.14813  -242.52252
  Hartree  2809.89121  2613.07261  2384.11068   -51.20338  -268.90267  -209.53048
  E(xc)   -3995.65424 -3991.87972 -3990.97366     2.35457    -0.49278     2.47353
  Local    1735.18255  2272.41669  2722.68890   144.97847   580.06849   445.56322
  n-local -2678.99645 -2678.99645 -2678.99645     0.00000     0.00000     0.00000
  augment  1409.33487  1409.33487  1409.33487     0.00000     0.00000     0.00000
  Kinetic 10518.97076 10512.28034 10501.56046    -5.29209     0.43008     4.18547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.10725   -19.17295   -29.88169    -1.84110    -0.04500     0.16922
  in kB      -5.75905   -13.61966   -21.22670    -1.30784    -0.03197     0.12021
  external pressure =      -13.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.14 kB
  Total+kin.    12.912       5.061      -2.554       0.278      -0.228       4.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.36839134 eV

  energy  without entropy=    -1431.37303181  energy(sigma->0) =    -1431.36993816
 
 d Force = 0.4544060E-02[-0.133E+00, 0.142E+00]  d Energy = 0.4118993E-02 0.425E-03
 d Force = 0.6708534E+01[ 0.469E+01, 0.872E+01]  d Ewald  = 0.6708419E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1682


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.368391  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.969704 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5258: real time    0.6025
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4630.64       4583.53

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4267: real time   15.7777


--------------------------------------- Iteration   1316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0681
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.7335: real time    3.7338
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8595: real time    3.8917

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5014085E-02  (-0.4921996E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7164911 magnetization 

  free energy =  -0.143137337740E+04  energy without entropy=  -0.143136769729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6487: real time    3.6490
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7883: real time    3.8116

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8132387E-02  (-0.8842481E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7124322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2989  2.0470  2.0470  1.6966  1.6966  1.4400  1.4400  1.3819  1.1367  1.1367
  0.9805  0.9805  0.9846  0.7239  0.7239  0.5208  0.5208  0.6409  0.6409  0.5290
  0.5290  0.5341  0.4039  0.4039  0.3950  0.3950  0.2595  0.2869  0.2869  0.3228
  0.3228  0.4881  0.4459  0.4459  0.3726  0.3726  0.3859  0.3859

  free energy =  -0.143138150979E+04  energy without entropy=  -0.143137592642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0834
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4218: real time    3.4222
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5511: real time    3.6010

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3738669E-03  (-0.5271539E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7141961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.2977  2.0468  2.0468  1.6797  1.6797  1.5033  1.5033  1.3554  1.2375  1.2375
  1.0318  1.0318  0.9866  0.7494  0.7494  0.5236  0.5236  0.5861  0.5861  0.6072
  0.4148  0.4148  0.4488  0.4488  0.2587  0.2587  0.5278  0.4925  0.4925  0.3738
  0.3738  0.3241  0.3241  0.3466  0.3466  0.4485  0.3922  0.3922  0.3961

  free energy =  -0.143138188366E+04  energy without entropy=  -0.143137627465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1316(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0665
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    2.2668: real time    2.2671
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3302: real time    2.3624

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3263098E-04  (-0.6120124E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7141961 magnetization 

  free energy =  -0.143138191629E+04  energy without entropy=  -0.143137636603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5587: real time    0.5591
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0634: real time    0.0681
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16846.14916-17182.90361-17391.41292   -89.97151  -309.27053  -247.10305
  Hartree  2801.97515  2607.81878  2390.21799   -50.14290  -268.05434  -211.61648
  E(xc)   -3995.36901 -3991.75823 -3990.79021     2.47687    -0.61550     2.62436
  Local    1757.41679  2280.78984  2705.58052   141.16590   577.40436   451.70486
  n-local -2678.93412 -2678.93412 -2678.93412     0.00000     0.00000     0.00000
  augment  1409.37549  1409.37549  1409.37549     0.00000     0.00000     0.00000
  Kinetic 10519.07740 10510.83501 10501.02897    -5.53145     0.74873     4.05190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.23894   -20.40831   -30.56577    -2.00308     0.21271    -0.33840
  in kB      -5.85260   -14.49721   -21.71264    -1.42291     0.15110    -0.24039
  external pressure =      -14.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      4.66 kB
  Total+kin.    12.498       4.296      -2.825       0.100      -0.028       4.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.38191629 eV

  energy  without entropy=    -1431.37636603  energy(sigma->0) =    -1431.38006620
 
 d Force = 0.1384255E-01[-0.123E+00, 0.151E+00]  d Energy = 0.1352495E-01 0.318E-03
 d Force = 0.7516484E+01[ 0.549E+01, 0.954E+01]  d Ewald  = 0.7516493E+01-0.849E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0090

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.381916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.983229 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5348: real time    0.6746
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4628.11       4582.55

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4818: real time   15.8675


--------------------------------------- Iteration   1317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0991
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.7973: real time    3.7981
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9214: real time    3.9864

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1306848E-01  (-0.6235880E-02)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7109035 magnetization 

  free energy =  -0.143139495213E+04  energy without entropy=  -0.143138022825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0767
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6553: real time    3.6557
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7876: real time    3.8262

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9862031E-02  (-0.1060090E-01)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7078376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.0090  1.9867  1.9867  1.6125  1.6125  1.4191  1.4191  1.2136  1.2136  1.1580
  0.9970  0.7507  0.7507  0.7689  0.7689  0.5609  0.5609  0.5831  0.5831  0.5826
  0.2478  0.2478  0.3911  0.3911  0.4391  0.4391  0.4576  0.4576  0.3089  0.3390
  0.3390  0.3746  0.3746  0.4123  0.4123  0.4190

  free energy =  -0.143140481417E+04  energy without entropy=  -0.143139083877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0829
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.3560: real time    3.3564
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4921: real time    3.5333

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4446233E-03  (-0.6506613E-03)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7069683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.0661  2.0273  2.0273  1.6426  1.6426  1.3828  1.3828  1.3503  1.2231  1.2231
  0.8960  0.8960  0.7813  0.7813  0.7376  0.5434  0.5434  0.5666  0.5666  0.4072
  0.4072  0.2426  0.2426  0.5304  0.5304  0.3765  0.3765  0.4585  0.4585  0.4176
  0.4176  0.3089  0.3409  0.3409  0.3790  0.3790  0.4111

  free energy =  -0.143140525879E+04  energy without entropy=  -0.143139081798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1317(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3605: real time    2.3607
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4353: real time    2.4667

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2909014E-04  (-0.8072113E-04)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7069683 magnetization 

  free energy =  -0.143140528788E+04  energy without entropy=  -0.143139102349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5636: real time    0.5640
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16863.10529-17185.68456-17379.93441   -87.88217  -307.91178  -251.09789
  Hartree  2792.01836  2602.73827  2396.69887   -49.86443  -267.50669  -213.26221
  E(xc)   -3995.10559 -3991.66249 -3990.62781     2.59304    -0.72270     2.75723
  Local    1783.67020  2288.53817  2687.14315   138.82014   575.71584   456.91941
  n-local -2678.81956 -2678.81956 -2678.81956     0.00000     0.00000     0.00000
  augment  1409.37637  1409.37637  1409.37637     0.00000     0.00000     0.00000
  Kinetic 10519.05406 10509.48255 10500.56729    -5.79509     0.97167     3.85789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.54292   -21.66274   -31.22759    -2.12851     0.54634    -0.82557
  in kB      -6.06854   -15.38831   -22.18277    -1.51200     0.38810    -0.58645
  external pressure =      -14.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      4.13 kB
  Total+kin.    11.967       3.530      -3.098      -0.071       0.232       3.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.40528788 eV

  energy  without entropy=    -1431.39102349  energy(sigma->0) =    -1431.40053308
 
 d Force = 0.2386534E-01[-0.113E+00, 0.160E+00]  d Energy = 0.2337159E-01 0.494E-03
 d Force = 0.8258742E+01[ 0.622E+01, 0.103E+02]  d Ewald  = 0.8258799E+01-0.572E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.405288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.006600 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5287: real time    0.6542
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4628.95       4578.47

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5729: real time   15.9970


--------------------------------------- Iteration   1318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0748
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7585: real time    3.7588
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9237

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2206680E-01  (-0.6730297E-02)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7036244 magnetization 

  free energy =  -0.143142732559E+04  energy without entropy=  -0.143140731996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1024
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6559: real time    3.6562
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8282: real time    3.8547

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1062586E-01  (-0.1135612E-01)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7057730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.0874  2.0083  2.0083  1.6665  1.6665  1.4641  1.3093  1.3093  1.3369  1.3369
  0.8862  0.8862  0.8432  0.8432  0.7812  0.6604  0.6604  0.5573  0.5573  0.6294
  0.6294  0.4357  0.4357  0.3831  0.3831  0.2530  0.2530  0.2816  0.3342  0.3342
  0.4766  0.4766  0.3319  0.3722  0.3722  0.4143  0.4143  0.4309  0.4309

  free energy =  -0.143143795145E+04  energy without entropy=  -0.143141804552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0817
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5021: real time    3.5024
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6423: real time    3.6784

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5416529E-03  (-0.7102306E-03)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7058971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.0719  1.9145  1.9145  1.6579  1.6579  1.4254  1.4254  1.1283  1.1283  0.9090
  0.9090  0.8020  0.8020  0.6272  0.6272  0.7325  0.5159  0.5159  0.5882  0.5882
  0.3949  0.3949  0.4476  0.4476  0.2754  0.2754  0.4643  0.4643  0.3216  0.3216
  0.3608  0.3608  0.3651  0.3651  0.3978

  free energy =  -0.143143849310E+04  energy without entropy=  -0.143141842716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1318(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0607
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3510: real time    2.3512
       DOS:  cpu time    0.0020: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    2.4135: real time    2.4423

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5973451E-04  (-0.9398642E-04)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7058971 magnetization 

  free energy =  -0.143143855284E+04  energy without entropy=  -0.143141839999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5667: real time    0.5669
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0643: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16881.80794-17188.12433-17367.70369   -86.45105  -307.01717  -254.47541
  Hartree  2780.12012  2597.89627  2404.41766   -50.38298  -267.45625  -214.72774
  E(xc)   -3994.83710 -3991.56962 -3990.46721     2.69758    -0.81491     2.87107
  Local    1813.74261  2295.69724  2666.76988   137.97989   575.10047   461.44920
  n-local -2678.73584 -2678.73584 -2678.73584     0.00000     0.00000     0.00000
  augment  1409.42154  1409.42154  1409.42154     0.00000     0.00000     0.00000
  Kinetic 10518.90843 10508.25614 10500.23453    -6.04720     1.09704     3.59892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.81965   -22.79008   -31.69461    -2.20375     0.90919    -1.28396
  in kB      -6.26511   -16.18912   -22.51452    -1.56545     0.64585    -0.91207
  external pressure =      -14.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.69 kB
  Total+kin.    11.467       2.864      -3.255      -0.225       0.522       3.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.43855284 eV

  energy  without entropy=    -1431.41839999  energy(sigma->0) =    -1431.43183522
 
 d Force = 0.3378871E-01[-0.103E+00, 0.170E+00]  d Energy = 0.3326496E-01 0.524E-03
 d Force = 0.8911169E+01[ 0.685E+01, 0.110E+02]  d Ewald  = 0.8911229E+01-0.599E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1369


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.438553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.039865 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5185: real time    0.6253
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4627.69       4582.12

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7004: real time   16.0688


--------------------------------------- Iteration   1319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0766
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7874: real time    3.7877
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9140: real time    3.9553

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3178246E-01  (-0.6404596E-02)
 number of electron     896.0000216 magnetization 
 augmentation part      199.7076416 magnetization 

  free energy =  -0.143147027556E+04  energy without entropy=  -0.143144748007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0724
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6056: real time    3.6058
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7389: real time    3.7724

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1014597E-01  (-0.1082030E-01)
 number of electron     896.0000216 magnetization 
 augmentation part      199.7012623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.0557  2.0175  1.7849  1.7849  1.5679  1.5679  1.5009  1.1949  1.1949  0.9008
  0.9008  0.8661  0.8661  0.7096  0.7096  0.5139  0.5139  0.6526  0.6526  0.5758
  0.5758  0.4187  0.4187  0.2688  0.2688  0.4727  0.4727  0.4719  0.3300  0.3300
  0.3955  0.3955  0.3616  0.3616  0.4051  0.3341  0.3503

  free energy =  -0.143148042153E+04  energy without entropy=  -0.143145773760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0745
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5257: real time    3.5261
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6531: real time    3.6947

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5083515E-03  (-0.6393849E-03)
 number of electron     896.0000216 magnetization 
 augmentation part      199.7026333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1109  2.0316  1.7882  1.7882  1.5529  1.5529  1.4819  1.2864  1.2864  0.9163
  0.9163  0.8448  0.8448  0.7293  0.7293  0.7153  0.6278  0.6278  0.5155  0.5155
  0.2400  0.4197  0.4197  0.4763  0.4763  0.5041  0.5041  0.2712  0.4506  0.4506
  0.3350  0.3350  0.3616  0.3616  0.3422  0.3422  0.4083  0.3726

  free energy =  -0.143148092988E+04  energy without entropy=  -0.143145842170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1319(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0760
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2085: real time    2.2088
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2705: real time    2.3119

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5217681E-04  (-0.6961381E-04)
 number of electron     896.0000216 magnetization 
 augmentation part      199.7026333 magnetization 

  free energy =  -0.143148098206E+04  energy without entropy=  -0.143145837411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16901.98081-17190.23300-17354.87187   -85.69649  -306.50764  -257.20238
  Hartree  2766.91823  2593.08579  2412.52086   -51.42018  -267.84757  -215.65804
  E(xc)   -3994.58897 -3991.49160 -3990.33233     2.79569    -0.89071     2.96497
  Local    1846.62862  2302.46459  2645.42922   138.36880   575.45427   464.90273
  n-local -2678.66359 -2678.66359 -2678.66359     0.00000     0.00000     0.00000
  augment  1409.45976  1409.45976  1409.45976     0.00000     0.00000     0.00000
  Kinetic 10518.64648 10507.13169 10500.04630    -6.26336     1.11163     3.27794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.21175   -23.87783   -32.04312    -2.21554     1.31997    -1.71479
  in kB      -6.54364   -16.96181   -22.76209    -1.57383     0.93765    -1.21811
  external pressure =      -15.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.26 kB
  Total+kin.    10.903       2.235      -3.354      -0.351       0.855       2.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.48098206 eV

  energy  without entropy=    -1431.45837411  energy(sigma->0) =    -1431.47344608
 
 d Force = 0.4293763E-01[-0.938E-01, 0.180E+00]  d Energy = 0.4242922E-01 0.508E-03
 d Force = 0.9449847E+01[ 0.737E+01, 0.115E+02]  d Ewald  = 0.9449803E+01 0.435E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.480982  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.082295 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5334: real time    0.6410
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4627.27       4580.86

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5415: real time   15.9300


--------------------------------------- Iteration   1320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0852
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7584: real time    3.7588
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    3.9351

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4134219E-01  (-0.5365216E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7023743 magnetization 

  free energy =  -0.143152227207E+04  energy without entropy=  -0.143150055467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.1061
    SETDIJ:  cpu time    0.0250: real time    0.0264
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0606
    MIXING:  cpu time    0.0079: real time    0.0114
    --------------------------------------------
      LOOP:  cpu time    3.7997: real time    3.8598

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9013434E-02  (-0.9691480E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7001876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.0762  2.0762  1.8926  1.6937  1.6937  1.4415  1.3974  1.3974  0.9785  0.9785
  0.7570  0.7570  0.7217  0.7217  0.6069  0.6069  0.5606  0.5606  0.5822  0.4628
  0.4628  0.2547  0.3696  0.3696  0.5016  0.2876  0.3528  0.3528  0.3831  0.3831
  0.4342  0.3625  0.3625  0.3973  0.3973

  free energy =  -0.143153128550E+04  energy without entropy=  -0.143150945347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0851
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4912: real time    3.4915
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6394: real time    3.6712

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4108401E-03  (-0.5734216E-03)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7012929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.0903  2.0903  1.8926  1.6772  1.6772  1.4094  1.4094  1.4349  0.9953  0.9953
  0.6753  0.6753  0.7621  0.7621  0.7124  0.7124  0.5636  0.5636  0.6082  0.4706
  0.4706  0.3811  0.3811  0.2451  0.5015  0.3456  0.3456  0.2864  0.3717  0.3717
  0.3584  0.3584  0.4250  0.4250  0.4112  0.4112

  free energy =  -0.143153169634E+04  energy without entropy=  -0.143151005490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1320(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3137: real time    2.3139
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3735: real time    2.4037

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3345207E-04  (-0.6718126E-04)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7012929 magnetization 

  free energy =  -0.143153172979E+04  energy without entropy=  -0.143151003612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5684: real time    0.5685
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16923.34495-17192.02419-17341.57603   -85.61615  -306.28188  -259.24468
  Hartree  2752.31155  2589.09355  2421.31961   -53.13416  -268.23152  -216.53721
  E(xc)   -3994.35798 -3991.42851 -3990.21841     2.88363    -0.95334     3.03721
  Local    1882.24597  2308.10713  2622.97797   140.11947   576.13760   467.79745
  n-local -2678.58647 -2678.58647 -2678.58647     0.00000     0.00000     0.00000
  augment  1409.50153  1409.50153  1409.50153     0.00000     0.00000     0.00000
  Kinetic 10518.26125 10506.10275 10499.95097    -6.38512     1.05944     2.89176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.60057   -24.86568   -32.26231    -2.13233     1.73030    -2.05548
  in kB      -6.81984   -17.66354   -22.91780    -1.51472     1.22913    -1.46012
  external pressure =      -15.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.89 kB
  Total+kin.    10.364       1.681      -3.388      -0.424       1.200       2.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.53172979 eV

  energy  without entropy=    -1431.51003612  energy(sigma->0) =    -1431.52449857
 
 d Force = 0.5098475E-01[-0.859E-01, 0.188E+00]  d Energy = 0.5074774E-01 0.237E-03
 d Force = 0.9859435E+01[ 0.775E+01, 0.120E+02]  d Ewald  = 0.9859241E+01 0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1230


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.531730  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.133042 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5330: real time    0.7279
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4627.97       4581.70

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6474: real time   16.1213


--------------------------------------- Iteration   1321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0938
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8121: real time    3.8125
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9390: real time    3.9982

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4840912E-01  (-0.5028894E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7032198 magnetization 

  free energy =  -0.143158010546E+04  energy without entropy=  -0.143156173598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0800
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6680: real time    3.6684
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8434

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8719169E-02  (-0.9429270E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7014457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1406  2.1406  1.9040  1.6770  1.6770  1.5054  1.4019  1.4019  1.2688  0.7578
  0.7578  0.8007  0.8007  0.7571  0.7571  0.7268  0.7268  0.5721  0.5721  0.4882
  0.4882  0.4713  0.4713  0.3479  0.3479  0.2778  0.2778  0.2702  0.3841  0.3841
  0.3587  0.3587  0.4701  0.4701  0.4282  0.4282  0.3692  0.4042

  free energy =  -0.143158882463E+04  energy without entropy=  -0.143157061577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0936
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3778: real time    3.3788
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5058: real time    3.5670

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4260677E-03  (-0.5435749E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7008146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1587  2.1587  1.8770  1.7481  1.7481  1.5502  1.3984  1.3984  1.2440  0.8144
  0.8144  0.9149  0.7965  0.7965  0.7552  0.7552  0.7359  0.5360  0.5360  0.4969
  0.4969  0.4723  0.4723  0.2442  0.2442  0.4808  0.4808  0.3328  0.3328  0.3119
  0.3842  0.3842  0.3592  0.3592  0.4729  0.4290  0.4290  0.3826  0.3826

  free energy =  -0.143158925070E+04  energy without entropy=  -0.143157100103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1321(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2222: real time    2.2224
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2818: real time    2.3143

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4787371E-04  (-0.6609605E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7008146 magnetization 

  free energy =  -0.143158929857E+04  energy without entropy=  -0.143157106951E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5677: real time    0.5681
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16945.62563-17193.51523-17327.93170   -86.18880  -306.21686  -260.57073
  Hartree  2736.75614  2585.03567  2430.77233   -55.61916  -268.83026  -216.91110
  E(xc)   -3994.14829 -3991.37647 -3990.12727     2.95661    -1.00311     3.08455
  Local    1919.84323  2313.58339  2599.62913   143.30330   577.28627   469.61311
  n-local -2678.57407 -2678.57407 -2678.57407     0.00000     0.00000     0.00000
  augment  1409.55484  1409.55484  1409.55484     0.00000     0.00000     0.00000
  Kinetic 10517.82777 10505.18291 10499.98053    -6.37620     0.97009     2.43500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.99749   -25.74043   -32.32770    -1.92424     2.20614    -2.34917
  in kB      -7.10180   -18.28493   -22.96425    -1.36690     1.56715    -1.66875
  external pressure =      -16.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.57 kB
  Total+kin.     9.849       1.206      -3.343      -0.421       1.602       1.993


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.58929857 eV

  energy  without entropy=    -1431.57106951  energy(sigma->0) =    -1431.58322222
 
 d Force = 0.5794654E-01[-0.792E-01, 0.195E+00]  d Energy = 0.5756877E-01 0.378E-03
 d Force = 0.1012779E+02[ 0.800E+01, 0.123E+02]  d Ewald  = 0.1012737E+02 0.423E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.589299  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.190611 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5311: real time    0.7215
    FEWALD:  cpu time    0.0084: real time    0.0090

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4627.12       4586.20

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4857: real time   15.9868


--------------------------------------- Iteration   1322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1112
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8100: real time    3.8104
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0607
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9371: real time    4.0143

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5362282E-01  (-0.5789419E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.7048606 magnetization 

  free energy =  -0.143164287351E+04  energy without entropy=  -0.143162879093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0638
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6285: real time    3.6288
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7687: real time    3.7871

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9816999E-02  (-0.1050017E-01)
 number of electron     896.0000241 magnetization 
 augmentation part      199.7026903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2553  1.9109  1.9109  1.8779  1.3472  1.3472  1.3550  1.3550  1.0143  0.9253
  0.9253  0.8858  0.8858  0.6891  0.6891  0.5842  0.5842  0.4286  0.4286  0.5884
  0.4733  0.4733  0.4744  0.4744  0.2515  0.2515  0.4705  0.3254  0.3254  0.4041
  0.4041  0.3550  0.3550  0.3536  0.4280  0.3859

  free energy =  -0.143165269051E+04  energy without entropy=  -0.143163873119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0680
    SETDIJ:  cpu time    0.0248: real time    0.0359
     EDDAV:  cpu time    3.4729: real time    3.4732
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6470

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4834513E-03  (-0.6094292E-03)
 number of electron     896.0000241 magnetization 
 augmentation part      199.7025665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.2576  1.9568  1.9568  1.7992  1.3741  1.3741  1.3433  1.3433  1.0112  1.0112
  1.0696  0.8665  0.8665  0.7737  0.7737  0.5908  0.5908  0.4064  0.4064  0.4997
  0.4997  0.5630  0.5630  0.5639  0.2048  0.2569  0.3701  0.3701  0.3201  0.3201
  0.4682  0.3329  0.3810  0.3810  0.4109  0.4109  0.4009

  free energy =  -0.143165317396E+04  energy without entropy=  -0.143163918783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1322(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.1155
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2917: real time    2.2919
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3590: real time    2.4344

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5302075E-04  (-0.7451081E-04)
 number of electron     896.0000241 magnetization 
 augmentation part      199.7025665 magnetization 

  free energy =  -0.143165322698E+04  energy without entropy=  -0.143163921281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.2072: real time    0.2072
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16968.55840-17194.73480-17314.03167   -87.38078  -306.17354  -261.15261
  Hartree  2720.64278  2581.15130  2440.36921   -58.72115  -269.36665  -216.84203
  E(xc)   -3993.96743 -3991.34184 -3990.06004     3.01857    -1.04515     3.10421
  Local    1958.70983  2318.61934  2575.92869   147.70688   578.41096   470.36503
  n-local -2678.58556 -2678.58556 -2678.58556     0.00000     0.00000     0.00000
  augment  1409.60337  1409.60337  1409.60337     0.00000     0.00000     0.00000
  Kinetic 10517.40229 10504.40453 10500.09744    -6.21659     0.88560     1.92617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.38460   -26.51513   -32.31005    -1.59308     2.71121    -2.59923
  in kB      -7.37679   -18.83524   -22.95171    -1.13166     1.92593    -1.84638
  external pressure =      -16.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.30 kB
  Total+kin.     9.375       0.798      -3.269      -0.340       2.037       1.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.65322698 eV

  energy  without entropy=    -1431.63921281  energy(sigma->0) =    -1431.64855559
 
 d Force = 0.6413174E-01[-0.731E-01, 0.201E+00]  d Energy = 0.6392841E-01 0.203E-03
 d Force = 0.1025293E+02[ 0.810E+01, 0.124E+02]  d Ewald  = 0.1025224E+02 0.695E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1400


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.653227  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.254540 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5307: real time    0.6712
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4628.53       4585.92

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6086: real time   16.1113


--------------------------------------- Iteration   1323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1360
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8414: real time    3.8417
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9656: real time    4.0669

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5817309E-01  (-0.7865821E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7082471 magnetization 

  free energy =  -0.143171134705E+04  energy without entropy=  -0.143170056220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0755
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5902: real time    3.5906
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7323: real time    3.7608

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1129167E-01  (-0.1202126E-01)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7057904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.2415  1.9416  1.9416  1.8066  1.4673  1.4673  1.3915  1.3915  1.0840  1.0840
  1.0369  0.9525  0.9525  0.7992  0.7992  0.6623  0.6623  0.5253  0.5253  0.6101
  0.6101  0.2035  0.3717  0.3717  0.4521  0.4521  0.4718  0.4718  0.2925  0.2925
  0.2831  0.4761  0.4761  0.4004  0.4004  0.3952  0.3648  0.3648  0.3553

  free energy =  -0.143172263873E+04  energy without entropy=  -0.143171187046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0656
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4405: real time    3.4410
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5813: real time    3.6020

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5725340E-03  (-0.7194442E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7057603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.0669  2.0669  1.8511  1.4670  1.4670  1.2974  1.2974  1.0644  1.0644  1.0978
  0.8591  0.8591  0.7064  0.7064  0.6503  0.6503  0.4969  0.4969  0.3932  0.3932
  0.5267  0.5267  0.5600  0.2071  0.4892  0.3260  0.3260  0.4232  0.4232  0.4286
  0.3516  0.3516  0.3388  0.3388  0.3545

  free energy =  -0.143172321126E+04  energy without entropy=  -0.143171249760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1323(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0741
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3704: real time    2.3706
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4492: real time    2.4722

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4833091E-04  (-0.9032311E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7057603 magnetization 

  free energy =  -0.143172325959E+04  energy without entropy=  -0.143171256875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0670: real time    0.0671
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16991.89618-17195.72004-17299.94560   -89.14973  -305.99966  -260.96699
  Hartree  2703.34677  2577.84850  2450.48762   -62.34388  -269.94407  -216.53462
  E(xc)   -3993.81728 -3991.33118 -3990.01443     3.06509    -1.08176     3.09530
  Local    1999.24021  2322.83867  2551.58056   153.20008   579.42088   470.28769
  n-local -2678.66746 -2678.66746 -2678.66746     0.00000     0.00000     0.00000
  augment  1409.65103  1409.65103  1409.65103     0.00000     0.00000     0.00000
  Kinetic 10517.01931 10503.75573 10500.24224    -5.91049     0.85102     1.34468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.75507   -27.25622   -32.29752    -1.13894     3.24641    -2.77394
  in kB      -7.63995   -19.36168   -22.94281    -0.80905     2.30612    -1.97049
  external pressure =      -16.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.04 kB
  Total+kin.     8.954       0.403      -3.230      -0.180       2.505       1.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.72325959 eV

  energy  without entropy=    -1431.71256875  energy(sigma->0) =    -1431.71969598
 
 d Force = 0.7018770E-01[-0.669E-01, 0.207E+00]  d Energy = 0.7003261E-01 0.155E-03
 d Force = 0.1023795E+02[ 0.806E+01, 0.124E+02]  d Ewald  = 0.1023695E+02 0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1445


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.723260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.324572 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5275: real time    0.6539
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4630.64       4584.52

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6673: real time   16.0890


--------------------------------------- Iteration   1324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0633
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8029: real time    3.8033
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    3.9567

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6426276E-01  (-0.8448070E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7126071 magnetization 

  free energy =  -0.143178747402E+04  energy without entropy=  -0.143177705001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0660
    SETDIJ:  cpu time    0.0249: real time    0.0259
     EDDAV:  cpu time    3.6423: real time    3.6426
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7811: real time    3.8034

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1165624E-01  (-0.1234291E-01)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7110293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.1647  2.1647  1.7592  1.5333  1.5333  1.2453  1.2453  1.2772  1.1065  1.1065
  0.8382  0.8382  0.8517  0.8517  0.6544  0.6544  0.5775  0.5775  0.5354  0.5354
  0.5688  0.2016  0.4475  0.4475  0.3615  0.3615  0.4486  0.4486  0.4184  0.4184
  0.3068  0.3285  0.3285  0.3633  0.3633  0.3540  0.4213

  free energy =  -0.143179913026E+04  energy without entropy=  -0.143178881867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.1212
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4359: real time    3.4363
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5812: real time    3.6518

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5850306E-03  (-0.7104311E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7110768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1681  2.1681  1.7409  1.6075  1.4943  1.4943  1.2042  1.2042  1.0943  1.0943
  0.8407  0.8407  0.8765  0.8765  0.5933  0.5933  0.6641  0.6641  0.3724  0.3724
  0.2072  0.4973  0.4973  0.5376  0.5376  0.5675  0.2533  0.3131  0.3131  0.4135
  0.4135  0.4220  0.4220  0.3431  0.3697  0.3697  0.4397  0.4158

  free energy =  -0.143179971529E+04  energy without entropy=  -0.143178949644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1324(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0734
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3308: real time    2.3310
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4064: real time    2.4323

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5848345E-04  (-0.8507442E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7110768 magnetization 

  free energy =  -0.143179977377E+04  energy without entropy=  -0.143178963211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5603: real time    0.5607
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17015.41554-17196.51770-17285.71756   -91.44847  -305.53492  -259.99961
  Hartree  2685.63563  2574.33703  2461.42798   -66.43448  -270.19677  -215.82361
  E(xc)   -3993.69182 -3991.33974 -3989.98336     3.09863    -1.11692     3.05471
  Local    2040.44900  2327.11724  2526.37652   159.65192   579.74221   469.14888
  n-local -2678.84662 -2678.84662 -2678.84662     0.00000     0.00000     0.00000
  augment  1409.70417  1409.70417  1409.70417     0.00000     0.00000     0.00000
  Kinetic 10516.75031 10503.30567 10500.43979    -5.47699     0.89903     0.71490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.04634   -27.87143   -32.23055    -0.60940     3.79262    -2.90471
  in kB      -7.84686   -19.79870   -22.89523    -0.43289     2.69412    -2.06339
  external pressure =      -16.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.85 kB
  Total+kin.     8.634       0.083      -3.181       0.029       2.989       0.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.79977377 eV

  energy  without entropy=    -1431.78963211  energy(sigma->0) =    -1431.79639322
 
 d Force = 0.7678612E-01[-0.600E-01, 0.214E+00]  d Energy = 0.7651418E-01 0.272E-03
 d Force = 0.1009058E+02[ 0.789E+01, 0.123E+02]  d Ewald  = 0.1008925E+02 0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1355


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0548

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.799774  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.401086 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5332: real time    1.1728
    FEWALD:  cpu time    0.0081: real time    0.0085

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4630.22       4584.09

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6509: real time   16.5909


--------------------------------------- Iteration   1325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0708
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8083: real time    3.8087
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9327: real time    3.9692

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7320894E-01  (-0.7245007E-02)
 number of electron     895.9999877 magnetization 
 augmentation part      199.7194063 magnetization 

  free energy =  -0.143187292423E+04  energy without entropy=  -0.143186035774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0913
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6168: real time    3.6172
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7478: real time    3.8016

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1134104E-01  (-0.1201227E-01)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7176963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.1984  2.0544  2.0544  1.9593  1.4222  1.2324  1.2324  1.0189  1.0189  0.9271
  0.9271  0.7572  0.7572  0.6745  0.6745  0.6836  0.4858  0.4858  0.5538  0.5538
  0.5584  0.3512  0.3512  0.4096  0.4096  0.2379  0.4535  0.4362  0.4362  0.2950
  0.3621  0.3621  0.3676  0.3354  0.3354

  free energy =  -0.143188426527E+04  energy without entropy=  -0.143187149545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0759
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5443: real time    3.5447
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6837: real time    3.7146

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5623332E-03  (-0.7666268E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7189111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.2376  2.1085  2.1085  1.9881  1.4352  1.2380  1.2380  1.0248  1.0248  0.8584
  0.8584  0.8983  0.8983  0.6827  0.6827  0.6721  0.5301  0.5301  0.3543  0.3543
  0.4251  0.4251  0.4973  0.4973  0.2312  0.4686  0.4686  0.4666  0.4299  0.4299
  0.3016  0.3016  0.3238  0.3476  0.3476  0.3655

  free energy =  -0.143188482760E+04  energy without entropy=  -0.143187223449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1325(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0766
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.5538: real time    2.5542
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.6825: real time    2.7264

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2609821E-05  (-0.1096312E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7182375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2274  2.1098  2.1098  1.9998  1.4143  1.2267  1.2267  1.0463  1.0463  0.9916
  0.9916  0.8757  0.8757  0.6482  0.6482  0.6970  0.6615  0.6615  0.3656  0.3656
  0.4631  0.4631  0.4079  0.4079  0.2330  0.2463  0.4735  0.4735  0.4554  0.4554
  0.4399  0.4399  0.3214  0.3382  0.3382  0.3551  0.3551

  free energy =  -0.143188483021E+04  energy without entropy=  -0.143187211060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1325(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0765
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    1.9344: real time    1.9346
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0160: real time    2.0388

 eigenvalue-minimisations  :   752
 total energy-change (2. order) :-0.4509246E-05  (-0.2108694E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7182375 magnetization 

  free energy =  -0.143188483472E+04  energy without entropy=  -0.143187212394E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0391: real time    0.0391
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0644: real time    0.0656
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.92177-17197.18442-17271.36502   -94.22845  -304.61605  -258.24897
  Hartree  2667.79556  2571.36396  2472.15785   -71.06701  -270.25642  -214.67973
  E(xc)   -3993.59889 -3991.37142 -3989.97056     3.11844    -1.15264     2.97725
  Local    2081.85368  2330.77954  2501.41389   167.11058   579.37574   466.88888
  n-local -2679.11812 -2679.11812 -2679.11812     0.00000     0.00000     0.00000
  augment  1409.76185  1409.76185  1409.76185     0.00000     0.00000     0.00000
  Kinetic 10516.58541 10503.01537 10500.62570    -4.94041     1.04193     0.05987
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.27376   -28.38472   -32.12589    -0.00686     4.39257    -3.00270
  in kB      -8.00841   -20.16332   -22.82089    -0.00487     3.12030    -2.13299
  external pressure =      -17.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.70 kB
  Total+kin.     8.408      -0.185      -3.134       0.288       3.519       0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.88483472 eV

  energy  without entropy=    -1431.87212394  energy(sigma->0) =    -1431.88059779
 
 d Force = 0.8534787E-01[-0.503E-01, 0.221E+00]  d Energy = 0.8506095E-01 0.287E-03
 d Force = 0.9822017E+01[ 0.760E+01, 0.120E+02]  d Ewald  = 0.9820391E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.884835  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.486147 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5296: real time    0.5980
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4629.09       4584.09

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   18.0027: real time   18.3518


--------------------------------------- Iteration   1326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0578
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7776: real time    3.7779
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9025: real time    3.9256

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8503269E-01  (-0.6782487E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7269577 magnetization 

  free energy =  -0.143196986290E+04  energy without entropy=  -0.143195183779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0748
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6691: real time    3.6695
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8381

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1109157E-01  (-0.1178868E-01)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7262822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1758  2.1758  2.1709  2.0154  1.4548  1.2881  1.2881  1.1247  1.1247  0.9727
  0.9727  0.8898  0.8898  0.7031  0.7031  0.6552  0.6552  0.6907  0.6466  0.4647
  0.4647  0.5222  0.5222  0.4064  0.4064  0.2174  0.2376  0.3706  0.3706  0.4368
  0.4368  0.4158  0.4158  0.4095  0.3314  0.3314  0.3367  0.3367  0.3478

  free energy =  -0.143198095447E+04  energy without entropy=  -0.143196296717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0738
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3617: real time    3.3621
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5016: real time    3.5299

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4954287E-03  (-0.6448091E-03)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7258710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1992  2.1992  2.0842  1.9039  1.2691  1.2691  1.0505  1.0505  0.9041  0.9041
  0.9728  0.9046  0.9046  0.5875  0.5875  0.6545  0.6545  0.5286  0.5286  0.1953
  0.3799  0.3799  0.2368  0.4416  0.4416  0.4525  0.4525  0.3664  0.3664  0.2923
  0.3363  0.3363  0.3919  0.3673  0.3673

  free energy =  -0.143198144990E+04  energy without entropy=  -0.143196346235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1326(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0706
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.3291: real time    2.3293
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4009: real time    2.4282

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5897897E-04  (-0.7475562E-04)
 number of electron     895.9999845 magnetization 
 augmentation part      199.7258710 magnetization 

  free energy =  -0.143198150888E+04  energy without entropy=  -0.143196354212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5532: real time    0.5534
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17062.25133-17197.78145-17256.88430   -97.44446  -303.08479  -255.72601
  Hartree  2649.90170  2568.58317  2483.43856   -76.06417  -269.93867  -213.18793
  E(xc)   -3993.52876 -3991.42405 -3989.97037     3.13087    -1.19031     2.86482
  Local    2123.21598  2334.21031  2475.91817   175.36347   577.94710   463.62200
  n-local -2679.48626 -2679.48626 -2679.48626     0.00000     0.00000     0.00000
  augment  1409.81342  1409.81342  1409.81342     0.00000     0.00000     0.00000
  Kinetic 10516.50053 10502.89896 10500.80918    -4.36343     1.25848    -0.61162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.46619   -28.81737   -31.99307     0.62228     4.99181    -3.03873
  in kB      -8.14510   -20.47065   -22.72654     0.44204     3.54597    -2.15859
  external pressure =      -17.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.58 kB
  Total+kin.     8.258      -0.419      -3.092       0.566       4.052       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.98150888 eV

  energy  without entropy=    -1431.96354212  energy(sigma->0) =    -1431.97551996
 
 d Force = 0.9687607E-01[-0.378E-01, 0.232E+00]  d Energy = 0.9667416E-01 0.202E-03
 d Force = 0.9448004E+01[ 0.722E+01, 0.117E+02]  d Ewald  = 0.9446087E+01 0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.981509  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.582821 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5326: real time    0.6453
    FEWALD:  cpu time    0.0087: real time    1.9218

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4630.50       4584.38

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5616: real time   17.7792


--------------------------------------- Iteration   1327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0660
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7979: real time    3.7982
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9234: real time    3.9540

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1015696E+00  (-0.6824340E-02)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7355306 magnetization 

  free energy =  -0.143208301950E+04  energy without entropy=  -0.143205832754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0259
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7793: real time    3.8107

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1019456E-01  (-0.1092932E-01)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7354900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.1708  2.1708  2.1164  1.9003  1.3855  1.3855  1.0701  1.0701  0.9567  0.9567
  0.8693  0.8693  0.9328  0.8437  0.8437  0.5624  0.5624  0.5352  0.5352  0.2080
  0.2080  0.3584  0.3584  0.4939  0.4939  0.4424  0.4424  0.4738  0.4617  0.3605
  0.3605  0.3232  0.3232  0.3993  0.3462  0.3462  0.3447

  free energy =  -0.143209321406E+04  energy without entropy=  -0.143206857340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0619
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3975: real time    3.3979
       DOS:  cpu time    0.0019: real time    0.0266
    CHARGE:  cpu time    0.0589: real time    0.0677
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5347: real time    3.5883

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4476870E-03  (-0.5810749E-03)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7345635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.1838  2.1732  2.1732  1.9024  1.4249  1.4249  1.0702  1.0702  0.9048  0.9048
  0.9658  0.9658  0.9497  0.8437  0.8437  0.6478  0.6478  0.4754  0.4754  0.5256
  0.5256  0.2057  0.2057  0.3459  0.3459  0.5339  0.4351  0.4351  0.4691  0.3692
  0.3692  0.4326  0.4326  0.3282  0.3282  0.3089  0.3574  0.3436

  free energy =  -0.143209366175E+04  energy without entropy=  -0.143206900923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1327(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.1673
    SETDIJ:  cpu time    0.0255: real time    0.0267
     EDDAV:  cpu time    2.3646: real time    2.3751
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4390: real time    2.5706

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5372270E-04  (-0.6359932E-04)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7345635 magnetization 

  free energy =  -0.143209371547E+04  energy without entropy=  -0.143206900664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5571: real time    0.5583
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0646: real time    0.0657
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.27236-17198.37327-17242.25161  -101.05427  -300.79194  -252.45637
  Hartree  2631.92437  2566.00789  2494.87247   -81.52014  -269.10781  -211.24602
  E(xc)   -3993.48125 -3991.50263 -3989.98489     3.13639    -1.22712     2.71631
  Local    2164.35525  2337.40412  2450.21483   184.50398   575.19291   459.26103
  n-local -2679.93077 -2679.93077 -2679.93077     0.00000     0.00000     0.00000
  augment  1409.85455  1409.85455  1409.85455     0.00000     0.00000     0.00000
  Kinetic 10516.48857 10502.94341 10500.97216    -3.79647     1.51011    -1.27092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.69312   -29.22818   -31.88472     1.26948     5.57614    -2.99597
  in kB      -8.30630   -20.76248   -22.64957     0.90179     3.96106    -2.12821
  external pressure =      -17.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.46 kB
  Total+kin.     8.134      -0.666      -3.088       0.862       4.574      -0.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.09371547 eV

  energy  without entropy=    -1432.06900664  energy(sigma->0) =    -1432.08547920
 
 d Force = 0.1123277E+00[-0.206E-01, 0.245E+00]  d Energy = 0.1122066E+00 0.121E-03
 d Force = 0.8982258E+01[ 0.674E+01, 0.112E+02]  d Ewald  = 0.8980105E+01 0.215E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1936


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.093715  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.695028 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5334: real time    0.6677
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4629.94       4584.94

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6387: real time   16.4448


--------------------------------------- Iteration   1328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.1605
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7772: real time    3.7776
       DOS:  cpu time    0.0020: real time    0.6801
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9016: real time    4.7057

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1217780E+00  (-0.6771245E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7446607 magnetization 

  free energy =  -0.143221543973E+04  energy without entropy=  -0.143218418359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.7902
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6632: real time    3.6635
       DOS:  cpu time    0.0020: real time    0.0083
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8054: real time    4.5543

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9967569E-02  (-0.1061391E-01)
 number of electron     895.9999811 magnetization 
 augmentation part      199.7438552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.2823  2.0962  1.9480  1.6614  1.4362  1.4362  1.1356  1.1356  1.0485  1.0485
  0.9197  0.9197  0.7770  0.7770  0.5560  0.5560  0.5669  0.5669  0.2057  0.4442
  0.4442  0.2434  0.3648  0.3648  0.5133  0.4929  0.4388  0.4388  0.4146  0.4146
  0.3585  0.3585  0.3212  0.3212  0.3240

  free energy =  -0.143222540730E+04  energy without entropy=  -0.143219424222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0787
    SETDIJ:  cpu time    0.0240: real time    0.0251
     EDDAV:  cpu time    3.4155: real time    3.4159
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time    3.5420: real time    3.5920

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4640118E-03  (-0.5857756E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7446595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1995  2.1995  1.8943  1.6474  1.3982  1.3982  1.1605  1.1605  1.0801  1.0801
  0.9527  0.9527  0.8043  0.8043  0.6048  0.6048  0.5752  0.5752  0.4683  0.4683
  0.1980  0.4739  0.4739  0.2395  0.3547  0.3547  0.5061  0.4451  0.4451  0.4142
  0.4142  0.3584  0.3584  0.3097  0.3288  0.3288

  free energy =  -0.143222587131E+04  energy without entropy=  -0.143219472033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1328(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0681
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3695: real time    2.3698
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4440: real time    2.4652

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3340861E-04  (-0.7578065E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7446595 magnetization 

  free energy =  -0.143222590472E+04  energy without entropy=  -0.143219477191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5567: real time    0.5571
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0632: real time    0.0643
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.88554-17199.02229-17227.42597  -105.02189  -297.60648  -248.48143
  Hartree  2614.09270  2563.38059  2506.63447   -87.26260  -267.71328  -208.94159
  E(xc)   -3993.45279 -3991.59892 -3990.01055     3.13968    -1.26247     2.53313
  Local    2204.95782  2340.73359  2424.09240   194.31470   570.96091   453.92003
  n-local -2680.48238 -2680.48238 -2680.48238     0.00000     0.00000     0.00000
  augment  1409.89214  1409.89214  1409.89214     0.00000     0.00000     0.00000
  Kinetic 10516.54438 10503.13775 10501.16461    -3.27847     1.75227    -1.89627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.96515   -29.59099   -31.76675     1.89142     6.13095    -2.86613
  in kB      -8.49954   -21.02020   -22.56577     1.34359     4.35517    -2.03598
  external pressure =      -17.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.34 kB
  Total+kin.     8.028      -0.909      -3.093       1.148       5.072      -0.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.22590472 eV

  energy  without entropy=    -1432.19477191  energy(sigma->0) =    -1432.21552711
 
 d Force = 0.1323825E+00[ 0.101E-02, 0.264E+00]  d Energy = 0.1321892E+00 0.193E-03
 d Force = 0.8439314E+01[ 0.619E+01, 0.107E+02]  d Ewald  = 0.8436962E+01 0.235E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1327


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.225905  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.827217 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5311: real time    0.6199
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4627.97       4581.84

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6312: real time   17.4490


--------------------------------------- Iteration   1329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0859
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7192: real time    3.7195
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8466: real time    3.9007

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1485242E+00  (-0.5900006E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7552929 magnetization 

  free energy =  -0.143237439553E+04  energy without entropy=  -0.143233850340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0846
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6573: real time    3.6576
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8025: real time    3.8354

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7501003E-02  (-0.8197793E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7550617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.2639  2.1029  1.9369  1.6745  1.3704  1.3704  1.2163  1.2163  1.2025  1.2025
  0.9447  0.9447  0.7462  0.7462  0.7184  0.7184  0.6536  0.4812  0.4812  0.1902
  0.5487  0.5487  0.2318  0.5090  0.5090  0.3556  0.3556  0.3107  0.3107  0.3896
  0.3896  0.4551  0.3534  0.3534  0.3819  0.3819  0.4046  0.4046

  free energy =  -0.143238189653E+04  energy without entropy=  -0.143234607407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.0789
    SETDIJ:  cpu time    0.0249: real time    0.0263
     EDDAV:  cpu time    3.3440: real time    3.3454
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4932: real time    3.5196

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3522650E-03  (-0.4571665E-03)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7547680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.2613  2.0663  1.9411  1.6837  1.5525  1.3772  1.3772  1.1814  1.1814  1.0712
  0.9754  0.9754  0.8600  0.8600  0.7418  0.7418  0.5530  0.5530  0.6623  0.4740
  0.4740  0.2120  0.2120  0.5292  0.5292  0.3424  0.3424  0.4208  0.4208  0.4554
  0.4554  0.4067  0.4067  0.3390  0.3390  0.3625  0.3625  0.3188  0.3226

  free energy =  -0.143238224880E+04  energy without entropy=  -0.143234650376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1329(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0819
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2640: real time    2.2652
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3362: real time    2.3741

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2099886E-04  (-0.5674475E-04)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7547680 magnetization 

  free energy =  -0.143238226979E+04  energy without entropy=  -0.143234650944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.2068: real time    0.2068
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0425
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.02125-17199.78710-17212.35532  -109.31655  -293.42312  -243.85737
  Hartree  2596.38066  2560.97476  2518.85547   -93.23483  -265.75111  -206.34147
  E(xc)   -3993.43234 -3991.70002 -3990.04302     3.14014    -1.29452     2.31904
  Local    2244.97192  2343.98681  2397.32129   204.66069   565.15299   447.70539
  n-local -2681.11910 -2681.11910 -2681.11910     0.00000     0.00000     0.00000
  augment  1409.94062  1409.94062  1409.94062     0.00000     0.00000     0.00000
  Kinetic 10516.62390 10503.40424 10501.39082    -2.82135     1.93526    -2.48612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.28706   -29.93127   -31.64071     2.42811     6.61950    -2.66052
  in kB      -8.72822   -21.26192   -22.47624     1.72483     4.70221    -1.88993
  external pressure =      -17.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.22 kB
  Total+kin.     7.933      -1.168      -3.104       1.385       5.516      -0.871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.38226979 eV

  energy  without entropy=    -1432.34650944  energy(sigma->0) =    -1432.37034968
 
 d Force = 0.1564872E+00[ 0.263E-01, 0.287E+00]  d Energy = 0.1563651E+00 0.122E-03
 d Force = 0.7831885E+01[ 0.558E+01, 0.101E+02]  d Ewald  = 0.7829442E+01 0.244E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1393


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.382270  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.983582 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5250: real time    0.6287
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4630.50       4581.00

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4161: real time   15.8162


--------------------------------------- Iteration   1330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0892
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7182: real time    3.7191
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8435: real time    3.8979

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1754506E+00  (-0.5317755E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7678170 magnetization 

  free energy =  -0.143255769940E+04  energy without entropy=  -0.143251959258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6580: real time    3.6584
       DOS:  cpu time    0.0020: real time    1.1625
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7945: real time    4.9758

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7721071E-02  (-0.8368333E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7647599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.2548  2.0725  1.8372  1.5566  1.5566  1.3156  1.3156  1.3553  1.3553  0.7914
  0.7914  0.9566  0.8642  0.8642  0.5669  0.5669  0.5728  0.5728  0.5583  0.5583
  0.4443  0.4443  0.2428  0.2703  0.2703  0.3779  0.3779  0.4853  0.3619  0.3619
  0.3306  0.3306  0.4342  0.4101  0.4101  0.3387

  free energy =  -0.143256542047E+04  energy without entropy=  -0.143252733393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0718
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4445: real time    3.4449
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5796: real time    3.6114

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3147014E-03  (-0.4966325E-03)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7658386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.2622  2.0738  1.8381  1.5545  1.5545  1.3747  1.3747  1.3010  1.3010  0.7572
  0.7572  0.9374  0.8304  0.8304  0.8375  0.8375  0.4849  0.4849  0.5671  0.5671
  0.3797  0.3797  0.2451  0.2718  0.2718  0.3455  0.3455  0.3280  0.3280  0.4072
  0.4072  0.4295  0.4295  0.4722  0.4446  0.3979  0.3979

  free energy =  -0.143256573517E+04  energy without entropy=  -0.143252766640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1330(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0594
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1841: real time    2.1847
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2544: real time    2.2718

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2043233E-04  (-0.6004184E-04)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7658386 magnetization 

  free energy =  -0.143256575561E+04  energy without entropy=  -0.143252770118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.63408-17200.71525-17196.98265  -113.90969  -288.16721  -238.65353
  Hartree  2579.12119  2558.67347  2531.31101   -99.42581  -263.23152  -203.41344
  E(xc)   -3993.41266 -3991.79327 -3990.07686     3.13858    -1.32481     2.07724
  Local    2283.99674  2347.33546  2370.05457   215.48124   557.69974   440.62111
  n-local -2681.78169 -2681.78169 -2681.78169     0.00000     0.00000     0.00000
  augment  1410.00971  1410.00971  1410.00971     0.00000     0.00000     0.00000
  Kinetic 10516.70046 10503.69767 10501.68410    -2.43803     2.03554    -3.03418
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.63181   -30.20537   -31.41328     2.84629     7.01175    -2.40280
  in kB      -8.97311   -21.45663   -22.31468     2.02189     4.98085    -1.70685
  external pressure =      -17.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.13 kB
  Total+kin.     7.863      -1.414      -3.047       1.553       5.880      -1.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56575561 eV

  energy  without entropy=    -1432.52770118  energy(sigma->0) =    -1432.55307080
 
 d Force = 0.1835261E+00[ 0.540E-01, 0.313E+00]  d Energy = 0.1834858E+00 0.403E-04
 d Force = 0.7171418E+01[ 0.492E+01, 0.942E+01]  d Ewald  = 0.7168908E+01 0.251E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.565756  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.167068 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5329: real time    0.6654
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4626.70       4583.39

    ORTHCH:  cpu time    0.2555: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4062: real time   16.9434


--------------------------------------- Iteration   1331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0806
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7517: real time    3.7534
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8778: real time    3.9252

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2036971E+00  (-0.5794302E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7758935 magnetization 

  free energy =  -0.143276943224E+04  energy without entropy=  -0.143273059082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0799
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    3.6694: real time    3.6696
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7973: real time    3.8429

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8373588E-02  (-0.9085322E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7759027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.2670  2.0742  1.8656  1.4864  1.4864  1.4000  1.4000  1.3666  1.3666  0.8386
  0.8386  0.9880  0.9880  0.9485  0.9485  0.7496  0.5032  0.5032  0.6568  0.5794
  0.5794  0.2127  0.4724  0.4724  0.3963  0.3963  0.2817  0.2817  0.4036  0.4036
  0.3507  0.3507  0.2979  0.3373  0.3373  0.4286  0.4286  0.4078  0.3693

  free energy =  -0.143277780583E+04  energy without entropy=  -0.143273907663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0782
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4557: real time    3.4559
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5841: real time    3.6290

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3416892E-03  (-0.5231414E-03)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7762759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.3204  2.2029  1.7555  1.4912  1.4912  1.3635  1.3635  1.2651  0.9675  0.9675
  1.0352  0.7990  0.7990  0.5286  0.5286  0.6246  0.6246  0.6232  0.5461  0.4627
  0.4627  0.2194  0.4526  0.4526  0.4055  0.4055  0.2736  0.2736  0.3891  0.3891
  0.3109  0.3109  0.3341  0.3341  0.3574

  free energy =  -0.143277814752E+04  energy without entropy=  -0.143273943165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1331(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0632
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2238: real time    2.2240
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2969: real time    2.3148

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3401808E-04  (-0.5993783E-04)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7762759 magnetization 

  free energy =  -0.143277818154E+04  energy without entropy=  -0.143273935225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5649: real time    0.5653
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.69920-17201.84274-17181.25493  -118.77476  -281.80106  -232.95205
  Hartree  2562.26168  2556.20817  2544.12835  -105.38143  -260.08598  -200.05674
  E(xc)   -3993.38561 -3991.87321 -3990.10671     3.13976    -1.35262     1.81455
  Local    2321.96450  2351.06163  2342.00961   226.31252   548.49840   432.69006
  n-local -2682.45259 -2682.45259 -2682.45259     0.00000     0.00000     0.00000
  augment  1410.08718  1410.08718  1410.08718     0.00000     0.00000     0.00000
  Kinetic 10516.71953 10503.99358 10502.05810    -2.12629     2.02932    -3.53823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.13599   -30.44947   -31.16247     3.16980     7.28806    -2.04241
  in kB      -9.33126   -21.63003   -22.13652     2.25170     5.17713    -1.45084
  external pressure =      -17.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.02 kB
  Total+kin.     7.714      -1.673      -2.972       1.675       6.147      -1.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.77818154 eV

  energy  without entropy=    -1432.73935225  energy(sigma->0) =    -1432.76523844
 
 d Force = 0.2123451E+00[ 0.832E-01, 0.342E+00]  d Energy = 0.2124259E+00-0.808E-04
 d Force = 0.6467221E+01[ 0.422E+01, 0.872E+01]  d Ewald  = 0.6464779E+01 0.244E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.778182  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.379494 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5247: real time    0.5962
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4629.38       4584.23

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4966: real time   15.7988


--------------------------------------- Iteration   1332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7277: real time    3.7280
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.8910

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2335710E+00  (-0.4602284E-02)
 number of electron     896.0000215 magnetization 
 augmentation part      199.7878233 magnetization 

  free energy =  -0.143301171855E+04  energy without entropy=  -0.143297297479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0998
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6874: real time    3.6878
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8370: real time    3.8812

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7922759E-02  (-0.8595350E-02)
 number of electron     896.0000215 magnetization 
 augmentation part      199.7841596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.3155  2.1963  1.7543  1.6069  1.6069  1.3426  1.3426  1.1700  0.9909  0.9909
  0.8616  0.8616  0.8507  0.8507  0.8208  0.6938  0.5255  0.5255  0.5136  0.5136
  0.5672  0.2261  0.4971  0.4516  0.4516  0.4159  0.4159  0.2748  0.2748  0.2882
  0.3775  0.3775  0.3378  0.3378  0.3566  0.3566  0.4003

  free energy =  -0.143301964131E+04  energy without entropy=  -0.143298080411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0773
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3724: real time    3.3729
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0631
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5137: real time    3.5488

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3331662E-03  (-0.4829436E-03)
 number of electron     896.0000215 magnetization 
 augmentation part      199.7855143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.3156  2.1881  1.7631  1.6497  1.6497  1.3392  1.3392  1.1772  1.0582  1.0582
  0.9609  0.9609  0.8348  0.8348  0.8347  0.5367  0.5367  0.5890  0.5890  0.6955
  0.5116  0.5116  0.5230  0.2271  0.2780  0.2875  0.2875  0.4322  0.4322  0.3961
  0.3961  0.3403  0.3403  0.3839  0.3839  0.3380  0.4071  0.3721

  free energy =  -0.143301997447E+04  energy without entropy=  -0.143298116630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1332(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0801
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1947: real time    2.1949
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2693: real time    2.3052

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2616606E-04  (-0.6097816E-04)
 number of electron     896.0000215 magnetization 
 augmentation part      199.7855143 magnetization 

  free energy =  -0.143302000064E+04  energy without entropy=  -0.143298112601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5604: real time    0.5608
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.20758-17203.18911-17165.12702  -123.88342  -274.32645  -226.84510
  Hartree  2545.62351  2553.87943  2557.32049  -111.66244  -256.23774  -196.67265
  E(xc)   -3993.35426 -3991.93932 -3990.14576     3.14125    -1.37586     1.53770
  Local    2359.12942  2354.90900  2313.11290   237.66121   537.50636   424.36682
  n-local -2683.08111 -2683.08111 -2683.08111     0.00000     0.00000     0.00000
  augment  1410.14617  1410.14617  1410.14617     0.00000     0.00000     0.00000
  Kinetic 10516.60906 10504.17836 10502.46390    -1.86368     1.91372    -3.99886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.76627   -30.72806   -30.94191     3.39292     7.48003    -1.61209
  in kB      -9.77898   -21.82793   -21.97984     2.41019     5.31350    -1.14516
  external pressure =      -17.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.87 kB
  Total+kin.     7.502      -1.989      -2.912       1.751       6.339      -1.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.02000064 eV

  energy  without entropy=    -1432.98112601  energy(sigma->0) =    -1433.00704243
 
 d Force = 0.2417422E+00[ 0.112E+00, 0.371E+00]  d Energy = 0.2418191E+00-0.769E-04
 d Force = 0.5729467E+01[ 0.349E+01, 0.797E+01]  d Ewald  = 0.5727143E+01 0.232E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.2078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.020001  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.621313 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5219: real time    0.6875
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4628.39       4583.53

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4268: real time   15.9857


--------------------------------------- Iteration   1333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0785
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7688: real time    3.7691
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8949: real time    3.9383

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2621804E+00  (-0.4772344E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.7938092 magnetization 

  free energy =  -0.143328215485E+04  energy without entropy=  -0.143324194148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6821: real time    3.6824
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8103: real time    3.8392

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8147482E-02  (-0.8783293E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.7925499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.3405  1.9208  1.8491  1.6040  1.6040  1.4796  1.4796  1.2061  1.2061  0.9077
  0.9077  0.9611  0.5708  0.5708  0.7229  0.4849  0.4849  0.5804  0.5804  0.6069
  0.2225  0.2225  0.5191  0.5191  0.3926  0.3926  0.2985  0.2985  0.3485  0.3485
  0.4237  0.4237  0.3788  0.3788  0.3746

  free energy =  -0.143329030233E+04  energy without entropy=  -0.143325034843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0984
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4273: real time    3.4277
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5762: real time    3.6231

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3389392E-03  (-0.4955649E-03)
 number of electron     896.0000330 magnetization 
 augmentation part      199.7933487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.3540  1.9495  1.8069  1.8069  1.4858  1.4858  1.5086  1.2312  1.2312  0.9593
  0.9593  0.9509  0.5450  0.5450  0.5501  0.5501  0.6130  0.6130  0.4721  0.4721
  0.6046  0.6080  0.2231  0.2231  0.3764  0.3764  0.2984  0.2984  0.3472  0.3472
  0.4904  0.4904  0.3760  0.3760  0.4401  0.4105

  free energy =  -0.143329064127E+04  energy without entropy=  -0.143325080241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1333(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0866
    SETDIJ:  cpu time    0.0241: real time    0.0600
     EDDAV:  cpu time    2.1820: real time    2.1827
       DOS:  cpu time    0.0020: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.2554: real time    2.3307

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1031012E-04  (-0.5859053E-04)
 number of electron     896.0000330 magnetization 
 augmentation part      199.7933487 magnetization 

  free energy =  -0.143329065158E+04  energy without entropy=  -0.143325076605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5569: real time    0.5570
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.16185-17204.75637-17148.56869  -129.20551  -265.78718  -220.43192
  Hartree  2529.37306  2551.98349  2570.64853  -117.75054  -251.99663  -193.03626
  E(xc)   -3993.30470 -3991.97364 -3990.17724     3.14077    -1.40267     1.25187
  Local    2395.21189  2358.50566  2283.55156   248.91765   524.99063   415.50154
  n-local -2683.66098 -2683.66098 -2683.66098     0.00000     0.00000     0.00000
  augment  1410.20908  1410.20908  1410.20908     0.00000     0.00000     0.00000
  Kinetic 10516.40531 10504.27698 10502.93483    -1.60886     1.71574    -4.43070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.55969   -31.04727   -30.69439     3.49352     7.51988    -1.14548
  in kB     -10.34259   -22.05468   -21.80401     2.48165     5.34181    -0.81370
  external pressure =      -18.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.67 kB
  Total+kin.     7.191      -2.364      -2.820       1.771       6.404      -1.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29065158 eV

  energy  without entropy=    -1433.25076605  energy(sigma->0) =    -1433.27735640
 
 d Force = 0.2707220E+00[ 0.141E+00, 0.400E+00]  d Energy = 0.2706509E+00 0.710E-04
 d Force = 0.4964774E+01[ 0.273E+01, 0.720E+01]  d Ewald  = 0.4962682E+01 0.209E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1473


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.290652  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.891964 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5292: real time    0.6467
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4626.70       4588.31

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5185: real time   15.9812


--------------------------------------- Iteration   1334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7630: real time    3.7633
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9192

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2891366E+00  (-0.5108586E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.8016179 magnetization 

  free energy =  -0.143357977786E+04  energy without entropy=  -0.143353696531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0627: real time    0.0953
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6580: real time    3.6585
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8144: real time    3.8480

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8697361E-02  (-0.9342847E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.7982248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.3845  1.9334  1.7908  1.7908  1.5316  1.5316  1.5685  1.2219  1.2219  1.0137
  1.0137  0.9398  0.7382  0.7382  0.5343  0.5343  0.7081  0.6221  0.6221  0.5851
  0.4947  0.4947  0.2328  0.2328  0.5203  0.3670  0.3670  0.3967  0.3967  0.3041
  0.3041  0.4379  0.4379  0.3920  0.3920  0.3458  0.3547  0.3772

  free energy =  -0.143358847522E+04  energy without entropy=  -0.143354556104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0707
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5311: real time    3.5315
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6671: real time    3.6967

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3591192E-03  (-0.5460300E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.7984936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.3797  1.9639  1.8326  1.8326  1.6105  1.4740  1.4740  1.2201  1.2201  1.0586
  1.0586  0.9349  0.7907  0.7907  0.5502  0.5502  0.7063  0.5929  0.5929  0.2097
  0.2097  0.5421  0.5421  0.5550  0.5550  0.3819  0.3819  0.3883  0.3883  0.2992
  0.2992  0.3252  0.3570  0.3570  0.4393  0.4393  0.4450  0.3892  0.3892

  free energy =  -0.143358883434E+04  energy without entropy=  -0.143354613453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1334(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1911: real time    2.1914
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2621: real time    2.2898

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1980085E-04  (-0.5846918E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.7984936 magnetization 

  free energy =  -0.143358885414E+04  energy without entropy=  -0.143354604830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5659: real time    0.5663
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.56922-17206.52591-17131.56869  -134.70640  -256.26909  -213.81627
  Hartree  2513.81284  2549.88809  2584.33427  -123.84493  -247.11547  -189.11888
  E(xc)   -3993.24463 -3991.98594 -3990.20699     3.14180    -1.43112     0.96595
  Local    2429.98232  2362.49353  2253.08508   260.26335   510.82114   406.12037
  n-local -2684.09149 -2684.09149 -2684.09149     0.00000     0.00000     0.00000
  augment  1410.25337  1410.25337  1410.25337     0.00000     0.00000     0.00000
  Kinetic 10515.98340 10504.21065 10503.32700    -1.35103     1.44964    -4.82693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.50489   -31.38918   -30.49893     3.50278     7.45510    -0.67577
  in kB     -11.01403   -22.29756   -21.66517     2.48823     5.29579    -0.48004
  external pressure =      -18.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.42 kB
  Total+kin.     6.779      -2.781      -2.746       1.759       6.375      -1.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.58885414 eV

  energy  without entropy=    -1433.54604830  energy(sigma->0) =    -1433.57458553
 
 d Force = 0.2982946E+00[ 0.168E+00, 0.428E+00]  d Energy = 0.2982026E+00 0.920E-04
 d Force = 0.4179033E+01[ 0.195E+01, 0.641E+01]  d Ewald  = 0.4177201E+01 0.183E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1100


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.588854  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.190167 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5304: real time    0.6417
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4627.55       4587.19

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6002: real time   15.9205


--------------------------------------- Iteration   1335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0735
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7600: real time    3.7604
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.8850: real time    3.9249

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3136592E+00  (-0.6385521E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.8037522 magnetization 

  free energy =  -0.143390249359E+04  energy without entropy=  -0.143385396170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0790
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6852: real time    3.6855
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8316: real time    3.8580

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1000210E-01  (-0.1064135E-01)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7995913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.4344  1.8359  1.8359  1.6756  1.6756  1.3223  1.3223  1.2706  1.2196  1.0300
  1.0300  0.7141  0.7141  0.5298  0.5298  0.6659  0.6659  0.5718  0.2190  0.5056
  0.5056  0.4347  0.4347  0.3763  0.3763  0.3482  0.3482  0.2660  0.4533  0.4533
  0.3215  0.3215  0.3789  0.3789  0.4044  0.4044

  free energy =  -0.143391249569E+04  energy without entropy=  -0.143386441440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0603
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4151: real time    3.4155
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5450: real time    3.5710

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4493071E-03  (-0.6182226E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.8027555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.4098  1.8403  1.8403  1.7522  1.7522  1.3553  1.3259  1.3259  1.1129  1.0577
  1.0577  0.7682  0.7682  0.7112  0.7112  0.5313  0.5313  0.6458  0.5657  0.5657
  0.2028  0.4796  0.4436  0.4436  0.4155  0.4155  0.3615  0.3615  0.3498  0.3498
  0.3002  0.3170  0.3170  0.3662  0.3662  0.3832  0.3832

  free energy =  -0.143391294500E+04  energy without entropy=  -0.143386467660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1335(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0915
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3592: real time    2.3594
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4346: real time    2.4775

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3491680E-04  (-0.7697226E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.8027555 magnetization 

  free energy =  -0.143391297991E+04  energy without entropy=  -0.143386480364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5653: real time    0.5657
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.43982-17208.46032-17114.14152  -140.34620  -245.89526  -207.10582
  Hartree  2498.57909  2547.87703  2598.53881  -129.62569  -241.93778  -185.03702
  E(xc)   -3993.15541 -3991.95891 -3990.21845     3.13911    -1.46038     0.68343
  Local    2463.73408  2366.49648  2221.50650   271.25948   495.45172   396.45704
  n-local -2684.38883 -2684.38883 -2684.38883     0.00000     0.00000     0.00000
  augment  1410.30100  1410.30100  1410.30100     0.00000     0.00000     0.00000
  Kinetic 10515.40526 10504.03367 10503.65546    -1.03315     1.11820    -5.18298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.59611   -31.73137   -30.37851     3.39355     7.27650    -0.18535
  in kB     -11.78918   -22.54064   -21.57962     2.41063     5.16892    -0.13167
  external pressure =      -18.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.11 kB
  Total+kin.     6.262      -3.221      -2.704       1.699       6.244      -1.473


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.91297991 eV

  energy  without entropy=    -1433.86480364  energy(sigma->0) =    -1433.89692116
 
 d Force = 0.3241467E+00[ 0.194E+00, 0.454E+00]  d Energy = 0.3241258E+00 0.210E-04
 d Force = 0.3378997E+01[ 0.116E+01, 0.560E+01]  d Ewald  = 0.3377522E+01 0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.912980  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.514292 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5238: real time    0.8417
    FEWALD:  cpu time    0.0086: real time    0.0223

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4634.02       4589.16

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6386: real time   16.1888


--------------------------------------- Iteration   1336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0757
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7280: real time    3.7283
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.8944

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3402073E+00  (-0.4583869E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8061330 magnetization 

  free energy =  -0.143425315232E+04  energy without entropy=  -0.143419676654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0716
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6556: real time    3.6559
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7947: real time    3.8218

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7647264E-02  (-0.8240348E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8013933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.4180  1.8808  1.8808  1.8311  1.7086  1.4745  1.3175  1.3175  1.1012  1.1012
  1.1261  0.8328  0.8328  0.7655  0.7655  0.5426  0.5426  0.6216  0.6216  0.6303
  0.1853  0.3648  0.3648  0.5002  0.4475  0.4475  0.4184  0.4184  0.3462  0.3462
  0.3630  0.3630  0.4550  0.2949  0.3233  0.3233  0.3910  0.3673  0.3673

  free energy =  -0.143426079959E+04  energy without entropy=  -0.143420447885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0650
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    3.4181: real time    3.4184
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5592: real time    3.5791

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3637175E-03  (-0.4503263E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8025056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.2644  2.1034  1.7683  1.7683  1.4483  1.2425  1.2425  1.0329  0.8797  0.8797
  0.9330  0.9330  0.8810  0.7005  0.7005  0.6483  0.6483  0.4658  0.4658  0.1953
  0.5268  0.5268  0.3469  0.3469  0.3715  0.3715  0.3520  0.3520  0.4298  0.4298
  0.4296  0.4296  0.3711  0.3078  0.3078

  free energy =  -0.143426116330E+04  energy without entropy=  -0.143420481866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1336(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0856
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2249: real time    2.2251
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3036: real time    2.3369

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4363655E-04  (-0.5615299E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8025056 magnetization 

  free energy =  -0.143426120694E+04  energy without entropy=  -0.143420479891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0669: real time    0.0669
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5541: real time    0.5543
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.78150-17210.50276-17096.32587  -146.07890  -234.82423  -200.40666
  Hartree  2483.67995  2546.27508  2612.78547  -135.18196  -236.24282  -180.88885
  E(xc)   -3993.03774 -3991.89388 -3990.21081     3.13917    -1.48656     0.41209
  Local    2496.47187  2370.10670  2189.36388   282.00715   478.85506   386.72555
  n-local -2684.44643 -2684.44643 -2684.44643     0.00000     0.00000     0.00000
  augment  1410.34663  1410.34663  1410.34663     0.00000     0.00000     0.00000
  Kinetic 10514.64933 10503.72803 10503.83914    -0.66542     0.73451    -5.52537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.74938   -32.01811   -30.27948     3.22004     7.03596     0.31676
  in kB     -12.60842   -22.74433   -21.50927     2.28738     4.99805     0.22501
  external pressure =      -18.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.20 kB
  Total+kin.     5.691      -3.637      -2.651       1.632       6.048      -1.425


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26120694 eV

  energy  without entropy=    -1434.20479891  energy(sigma->0) =    -1434.24240427
 
 d Force = 0.3484919E+00[ 0.219E+00, 0.478E+00]  d Energy = 0.3482270E+00 0.265E-03
 d Force = 0.2569872E+01[ 0.357E+00, 0.478E+01]  d Ewald  = 0.2568764E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.261207  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.862520 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5278: real time    0.6322
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4631.20       4591.97

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4613: real time   15.8244


--------------------------------------- Iteration   1337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0599
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7950: real time    3.7955
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9219: real time    3.9459

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3625964E+00  (-0.4239460E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8035348 magnetization 

  free energy =  -0.143462375966E+04  energy without entropy=  -0.143455655882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0665
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6668: real time    3.6671
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7954: real time    3.8282

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7415561E-02  (-0.8011318E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8011851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.2659  2.2659  1.7986  1.7986  1.2853  1.2853  1.2185  1.1702  1.1702  1.0176
  1.0176  0.8778  0.8778  0.7596  0.7596  0.4744  0.4744  0.6017  0.6017  0.5765
  0.5765  0.1965  0.3718  0.3718  0.5416  0.4705  0.4705  0.3625  0.3625  0.2870
  0.3797  0.3797  0.3355  0.3355  0.3789  0.3789  0.4129

  free energy =  -0.143463117522E+04  energy without entropy=  -0.143456392652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3686: real time    3.3690
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4975: real time    3.5270

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3103044E-03  (-0.4599130E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8012947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.2716  2.2716  1.7497  1.7497  1.3479  1.3479  1.2383  1.1568  1.1568  1.0410
  1.0410  0.8779  0.8779  0.7868  0.7868  0.5323  0.5323  0.5890  0.5890  0.6000
  0.6000  0.1969  0.4200  0.4200  0.3512  0.3512  0.3124  0.3124  0.3743  0.3743
  0.3465  0.3465  0.4871  0.4871  0.5006  0.3735  0.4126  0.4126

  free energy =  -0.143463148553E+04  energy without entropy=  -0.143456444200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1337(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0983
    SETDIJ:  cpu time    0.0258: real time    0.0270
     EDDAV:  cpu time    2.1466: real time    2.1469
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2289: real time    2.2743

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1825716E-04  (-0.5417649E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8012947 magnetization 

  free energy =  -0.143463150378E+04  energy without entropy=  -0.143456450405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.2071: real time    0.2071
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.59612-17212.58268-17078.18836  -151.85354  -223.24345  -193.82492
  Hartree  2469.44521  2544.71106  2627.14643  -140.35010  -230.42431  -176.75498
  E(xc)   -3992.88406 -3991.78684 -3990.17212     3.13493    -1.51276     0.15131
  Local    2527.89708  2373.63453  2156.72827   292.22091   461.58281   377.05496
  n-local -2684.34171 -2684.34171 -2684.34171     0.00000     0.00000     0.00000
  augment  1410.40517  1410.40517  1410.40517     0.00000     0.00000     0.00000
  Kinetic 10513.71841 10503.31709 10503.83544    -0.21261     0.33066    -5.83520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98749   -32.27486   -30.21835     2.93958     6.73295     0.79117
  in kB     -13.48792   -22.92671   -21.46585     2.08816     4.78280     0.56201
  external pressure =      -19.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.53 kB
  Total+kin.     5.040      -4.043      -2.597       1.528       5.787      -1.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.63150378 eV

  energy  without entropy=    -1434.56450405  energy(sigma->0) =    -1434.60917054
 
 d Force = 0.3706494E+00[ 0.241E+00, 0.500E+00]  d Energy = 0.3702968E+00 0.353E-03
 d Force = 0.1757539E+01[-0.446E+00, 0.396E+01]  d Ewald  = 0.1756855E+01 0.684E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.631504  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.232816 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5235: real time    0.6141
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4634.58       4594.78

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3887: real time   15.7300


--------------------------------------- Iteration   1338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0709
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7330: real time    3.7334
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8580: real time    3.8941

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3829294E+00  (-0.3752154E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7998527 magnetization 

  free energy =  -0.143501441496E+04  energy without entropy=  -0.143493440711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6865: real time    3.6869
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8192: real time    3.8583

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6807398E-02  (-0.7479144E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7957277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1367  2.1367  2.0237  1.6229  1.4830  1.2337  1.2337  1.1753  1.1753  0.8897
  0.8897  0.8755  0.8755  0.6996  0.6996  0.5752  0.5752  0.2017  0.5773  0.5255
  0.5255  0.3906  0.3906  0.2652  0.3658  0.3658  0.3207  0.3207  0.4681  0.4681
  0.4148  0.4148  0.4376  0.4023  0.3879

  free energy =  -0.143502122236E+04  energy without entropy=  -0.143494161102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1294
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3271: real time    3.3274
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0606
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4608: real time    3.5495

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2797513E-03  (-0.4204875E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7961614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1420  2.1420  2.0424  1.7263  1.4340  1.2668  1.2668  1.1814  1.1814  0.9513
  0.9513  0.9403  0.9403  0.7229  0.7229  0.6254  0.6254  0.4595  0.4595  0.1982
  0.2268  0.3853  0.3853  0.4397  0.4397  0.5095  0.5095  0.4793  0.4793  0.3163
  0.3163  0.3493  0.3493  0.4475  0.4308  0.3856

  free energy =  -0.143502150211E+04  energy without entropy=  -0.143494177980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1338(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0842
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1668: real time    2.1670
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2461: real time    2.2777

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1155645E-04  (-0.5241172E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7961614 magnetization 

  free energy =  -0.143502151367E+04  energy without entropy=  -0.143494176445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2033: real time    0.2034
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.87623-17214.61438-17059.82574  -157.61552  -211.36346  -187.46105
  Hartree  2455.33722  2543.55361  2641.66096  -145.09537  -224.41542  -172.54744
  E(xc)   -3992.70188 -3991.64125 -3990.10544     3.12953    -1.53586    -0.09096
  Local    2558.50724  2376.52619  2123.58195   301.86699   443.80179   367.47563
  n-local -2684.03920 -2684.03920 -2684.03920     0.00000     0.00000     0.00000
  augment  1410.45750  1410.45750  1410.45750     0.00000     0.00000     0.00000
  Kinetic 10512.67557 10502.83319 10503.63640     0.30431    -0.07185    -6.13429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.27127   -32.55583   -30.26505     2.58994     6.41521     1.24188
  in kB     -14.39986   -23.12630   -21.49903     1.83978     4.55709     0.88218
  external pressure =      -19.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -0.91 kB
  Total+kin.     4.332      -4.471      -2.591       1.411       5.495      -1.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02151367 eV

  energy  without entropy=    -1434.94176445  energy(sigma->0) =    -1434.99493060
 
 d Force = 0.3903179E+00[ 0.261E+00, 0.520E+00]  d Energy = 0.3900099E+00 0.308E-03
 d Force = 0.9497689E+00[-0.124E+01, 0.314E+01]  d Ewald  = 0.9494868E+00 0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1061


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.021514  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.622826 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5238: real time    0.5760
    FEWALD:  cpu time    0.0083: real time    0.0094

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4634.02       4595.34

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3199: real time   15.6804


--------------------------------------- Iteration   1339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1295
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6991: real time    3.6995
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8261: real time    3.9191

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3984419E+00  (-0.4134035E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7912573 magnetization 

  free energy =  -0.143541994404E+04  energy without entropy=  -0.143532657977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0634: real time    0.0974
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6632: real time    3.6635
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8199: real time    3.8546

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7923315E-02  (-0.8533577E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7885834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1554  2.1554  1.9046  1.6308  1.6308  1.3097  1.3097  1.2660  1.2267  1.0522
  1.0522  0.9877  0.9877  0.8064  0.8064  0.6198  0.6198  0.5539  0.5539  0.1941
  0.2229  0.3826  0.3826  0.5462  0.5462  0.4297  0.4297  0.4709  0.4709  0.4474
  0.4474  0.3256  0.3256  0.3641  0.3641  0.3427  0.3539  0.4226

  free energy =  -0.143542786735E+04  energy without entropy=  -0.143533467451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0753
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3714: real time    3.3717
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5116: real time    3.5418

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3411214E-03  (-0.4775727E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7885924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.0989  2.0989  2.0432  1.7703  1.5720  1.3329  1.3329  1.2767  1.2767  0.9916
  0.9916  1.0295  1.0295  0.8064  0.8064  0.5667  0.5667  0.6075  0.6075  0.1942
  0.4532  0.4532  0.3887  0.3887  0.3251  0.3251  0.2677  0.5385  0.5117  0.5117
  0.4678  0.4678  0.4339  0.4339  0.3287  0.3287  0.3539  0.3539  0.3711

  free energy =  -0.143542820847E+04  energy without entropy=  -0.143533483371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1339(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0671
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2216: real time    2.2218
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.2965: real time    2.3178

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3759658E-04  (-0.5461658E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7885924 magnetization 

  free energy =  -0.143542824607E+04  energy without entropy=  -0.143533496763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0775: real time    0.0775
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5525: real time    0.5527
    STRESS:  cpu time    0.2081: real time    0.2081
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0468
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.60586-17216.50195-17041.36150  -163.30664  -199.40984  -181.40856
  Hartree  2441.97560  2542.86880  2656.16267  -149.67643  -218.45408  -168.34012
  E(xc)   -3992.49885 -3991.46815 -3990.01948     3.12199    -1.55744    -0.30907
  Local    2587.74227  2378.69643  2090.29674   311.20432   425.96765   358.06806
  n-local -2683.53461 -2683.53461 -2683.53461     0.00000     0.00000     0.00000
  augment  1410.49571  1410.49571  1410.49571     0.00000     0.00000     0.00000
  Kinetic 10511.46706 10502.19081 10503.15346     0.89837    -0.45359    -6.42559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.59015   -32.88444   -30.43849     2.24162     6.09269     1.58472
  in kB     -15.33674   -23.35973   -21.62223     1.59235     4.32799     1.12572
  external pressure =      -20.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.34 kB
  Total+kin.     3.568      -4.931      -2.648       1.330       5.183      -1.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.42824607 eV

  energy  without entropy=    -1435.33496763  energy(sigma->0) =    -1435.39715326
 
 d Force = 0.4072139E+00[ 0.278E+00, 0.537E+00]  d Energy = 0.4067324E+00 0.481E-03
 d Force = 0.1531920E+00[-0.203E+01, 0.234E+01]  d Ewald  = 0.1533152E+00-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0725

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.428246  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.029559 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5304: real time    0.7520
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4630.78       4594.64

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4136: real time   15.9986


--------------------------------------- Iteration   1340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0589
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7121: real time    3.7124
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8388: real time    3.8617

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4109199E+00  (-0.5046796E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7827749 magnetization 

  free energy =  -0.143583912834E+04  energy without entropy=  -0.143573222889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6129: real time    3.6133
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7418: real time    3.7699

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8632114E-02  (-0.9355022E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7781513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1031  2.1031  1.9840  1.7005  1.7005  1.3147  1.3147  1.1675  1.1675  0.9393
  0.9393  0.8886  0.8886  0.5712  0.5712  0.6077  0.6077  0.6473  0.5182  0.5182
  0.2206  0.2206  0.3668  0.3668  0.2474  0.3637  0.3637  0.5095  0.5095  0.4599
  0.4599  0.3242  0.3735  0.3735  0.4402  0.4402

  free energy =  -0.143584776045E+04  energy without entropy=  -0.143574098629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0684
    SETDIJ:  cpu time    0.0259: real time    0.0284
     EDDAV:  cpu time    3.4758: real time    3.4761
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6041: real time    3.6411

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3708558E-03  (-0.5158267E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7789930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1140  2.1140  1.9821  1.7291  1.7291  1.3591  1.3591  1.1754  1.1754  0.9331
  0.9331  0.9074  0.9074  0.6816  0.6816  0.5786  0.5786  0.6520  0.4841  0.4841
  0.2155  0.2155  0.3641  0.3641  0.5513  0.5513  0.2535  0.4583  0.4583  0.3150
  0.3944  0.3944  0.3590  0.3590  0.4336  0.4336  0.3981

  free energy =  -0.143584813131E+04  energy without entropy=  -0.143574140658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1340(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0632
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1896: real time    2.1898
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2601: real time    2.2803

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2963339E-04  (-0.5492084E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7789930 magnetization 

  free energy =  -0.143584816094E+04  energy without entropy=  -0.143574138499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5577: real time    0.5581
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.75570-17218.14445-17022.94311  -168.87077  -187.61740  -175.75416
  Hartree  2428.99024  2542.45437  2670.36989  -153.73654  -212.70578  -164.14779
  E(xc)   -3992.27107 -3991.26027 -3989.90144     3.10905    -1.57623    -0.50794
  Local    2615.82189  2380.18438  2057.24681   319.80545   408.47951   348.96281
  n-local -2682.88378 -2682.88378 -2682.88378     0.00000     0.00000     0.00000
  augment  1410.53833  1410.53833  1410.53833     0.00000     0.00000     0.00000
  Kinetic 10510.24595 10501.50888 10502.49280     1.54130    -0.80273    -6.67888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.94561   -33.23401   -30.71198     1.84849     5.77738     1.87404
  in kB     -16.29960   -23.60805   -21.81651     1.31309     4.10401     1.33124
  external pressure =      -20.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.80 kB
  Total+kin.     2.744      -5.398      -2.752       1.248       4.861      -1.087


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.84816094 eV

  energy  without entropy=    -1435.74138499  energy(sigma->0) =    -1435.81256896
 
 d Force = 0.4203371E+00[ 0.291E+00, 0.550E+00]  d Energy = 0.4199149E+00 0.422E-03
 d Force =-0.6265995E+00[-0.280E+01, 0.155E+01]  d Ewald  =-0.6260868E+00-0.513E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.848161  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.449474 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.6183
    FEWALD:  cpu time    0.0087: real time    0.0097

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4632.61       4592.25

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3854: real time   15.6716


--------------------------------------- Iteration   1341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0564
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7609: real time    3.7613
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8870: real time    3.9096

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4188778E+00  (-0.5739067E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.7707709 magnetization 

  free energy =  -0.143626700913E+04  energy without entropy=  -0.143614781113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0735
    SETDIJ:  cpu time    0.0248: real time    0.0254
     EDDAV:  cpu time    3.6040: real time    3.6045
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7422: real time    3.7697

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9427055E-02  (-0.1011383E-01)
 number of electron     896.0000009 magnetization 
 augmentation part      199.7659760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1770  2.1770  1.9851  1.5892  1.5892  1.4352  1.4352  1.2315  1.2315  1.0710
  1.0710  0.9425  0.9425  0.7892  0.7892  0.5874  0.5874  0.6855  0.5082  0.5082
  0.5507  0.5507  0.2199  0.2199  0.3705  0.3705  0.2499  0.5219  0.4575  0.4575
  0.3122  0.3532  0.3532  0.4171  0.4171  0.4047  0.4047  0.3950  0.4246

  free energy =  -0.143627643618E+04  energy without entropy=  -0.143615720590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4638: real time    3.4641
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6058: real time    3.6273

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3952973E-03  (-0.5445779E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.7675966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1417  2.1417  1.8372  1.8372  1.6493  1.3514  1.3514  1.0882  1.0882  0.8830
  0.8830  0.7551  0.7551  0.5404  0.5404  0.6555  0.6555  0.6417  0.6417  0.2351
  0.2351  0.5437  0.4635  0.4635  0.4612  0.4612  0.3789  0.3789  0.3165  0.3165
  0.3073  0.3073  0.3495  0.4065  0.4065

  free energy =  -0.143627683148E+04  energy without entropy=  -0.143615788632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1341(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0664
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3566: real time    2.3571
       DOS:  cpu time    0.0018: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    2.4261: real time    2.4524

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4085798E-04  (-0.6484114E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.7675966 magnetization 

  free energy =  -0.143627687234E+04  energy without entropy=  -0.143615778945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5513: real time    0.5515
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.28718-17219.43605-17004.73869  -174.25409  -176.22104  -170.57322
  Hartree  2416.43764  2542.88485  2684.45379  -157.46738  -207.16322  -160.15044
  E(xc)   -3992.01843 -3991.02090 -3989.75928     3.09012    -1.59042    -0.68347
  Local    2642.87449  2380.41860  2024.57050   327.86310   391.57996   340.37412
  n-local -2682.12253 -2682.12253 -2682.12253     0.00000     0.00000     0.00000
  augment  1410.58846  1410.58846  1410.58846     0.00000     0.00000     0.00000
  Kinetic 10508.96688 10500.72587 10501.65092     2.20924    -1.10533    -6.87890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.19215   -33.59317   -30.98831     1.44098     5.49996     2.08809
  in kB     -17.18509   -23.86319   -22.01280     1.02361     3.90694     1.48330
  external pressure =      -21.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -2.25 kB
  Total+kin.     1.960      -5.859      -2.837       1.182       4.554      -0.996


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27687234 eV

  energy  without entropy=    -1436.15778945  energy(sigma->0) =    -1436.23717804
 
 d Force = 0.4290545E+00[ 0.299E+00, 0.559E+00]  d Energy = 0.4287114E+00 0.343E-03
 d Force =-0.1382344E+01[-0.355E+01, 0.785E+00]  d Ewald  =-0.1381491E+01-0.853E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.276872  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.878185 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5278: real time    0.6241
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4628.25       4591.69

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5993: real time   15.8796


--------------------------------------- Iteration   1342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0721
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7289: real time    3.7294
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.8900

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4245339E+00  (-0.4322625E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7585930 magnetization 

  free energy =  -0.143670136535E+04  energy without entropy=  -0.143657196669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6649: real time    3.6652
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8260

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7500087E-02  (-0.8158455E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7518458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1096  2.1096  1.9098  1.9098  1.6055  1.4791  1.2753  1.1564  1.1564  0.9603
  0.9603  0.8370  0.8370  0.8227  0.6065  0.6065  0.6288  0.6288  0.6072  0.4602
  0.4602  0.2317  0.2317  0.3113  0.3113  0.3759  0.3759  0.5073  0.5073  0.4579
  0.4579  0.3170  0.3170  0.4111  0.4111  0.4039  0.3637

  free energy =  -0.143670886544E+04  energy without entropy=  -0.143657950281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0825
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4392: real time    3.4394
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5799: real time    3.6170

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3222106E-03  (-0.4421357E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7531207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.0663  2.0663  1.9768  1.9158  1.7377  1.2458  1.2458  1.2712  1.2925  1.0199
  1.0199  0.8101  0.8101  0.6115  0.6115  0.7951  0.7076  0.6294  0.6294  0.2174
  0.2491  0.2491  0.4795  0.4795  0.3782  0.3782  0.4930  0.4930  0.4533  0.4533
  0.3112  0.3576  0.3576  0.4587  0.4017  0.4017  0.3474  0.3701

  free energy =  -0.143670918765E+04  energy without entropy=  -0.143657983761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1342(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0689
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1062: real time    2.1064
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1786: real time    2.2030

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2365385E-04  (-0.4410512E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7531207 magnetization 

  free energy =  -0.143670921131E+04  energy without entropy=  -0.143657988295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.15368-17220.27205-16986.92914  -179.40931  -165.44888  -165.93403
  Hartree  2404.54471  2543.56206  2698.28253  -160.75571  -202.03895  -156.18202
  E(xc)   -3991.76027 -3990.76256 -3989.60721     3.06398    -1.60356    -0.83380
  Local    2668.47555  2379.82130  1992.43435   335.26608   375.67028   332.15469
  n-local -2681.21388 -2681.21388 -2681.21388     0.00000     0.00000     0.00000
  augment  1410.61219  1410.61219  1410.61219     0.00000     0.00000     0.00000
  Kinetic 10507.65770 10499.82814 10500.67691     2.89718    -1.33918    -7.00626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.46916   -34.05628   -31.37574     1.06222     5.23971     2.19857
  in kB     -18.09223   -24.19216   -22.28801     0.75456     3.72207     1.56177
  external pressure =      -21.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -2.75 kB
  Total+kin.     1.117      -6.376      -2.985       1.155       4.249      -0.925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70921131 eV

  energy  without entropy=    -1436.57988295  energy(sigma->0) =    -1436.66610185
 
 d Force = 0.4325206E+00[ 0.301E+00, 0.564E+00]  d Energy = 0.4323390E+00 0.182E-03
 d Force =-0.2108155E+01[-0.427E+01, 0.487E-01]  d Ewald  =-0.2107019E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1589


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.709211  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.310524 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5244: real time    0.6810
    FEWALD:  cpu time    0.0079: real time    0.0085

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4628.25       4592.53

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.3530: real time   15.7806


--------------------------------------- Iteration   1343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7560: real time    3.7563
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8829: real time    3.9095

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4231948E+00  (-0.3717955E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.7404025 magnetization 

  free energy =  -0.143713238243E+04  energy without entropy=  -0.143699526748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0618
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6818: real time    3.6822
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8109: real time    3.8381

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6759077E-02  (-0.7367566E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.7370623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1833  2.1833  1.9334  1.8664  1.4112  1.4112  1.2981  1.1742  1.1742  0.9430
  0.9430  0.7747  0.7747  0.6585  0.6585  0.4909  0.4909  0.5927  0.5019  0.5019
  0.5089  0.5089  0.3550  0.3550  0.2912  0.3230  0.3230  0.3764  0.3764  0.4226
  0.4226  0.3874  0.3874  0.3744  0.3983

  free energy =  -0.143713914151E+04  energy without entropy=  -0.143700187036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0591
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3189: real time    3.3192
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4554: real time    3.4717

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2667672E-03  (-0.4297083E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.7383475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1918  2.1918  2.0176  1.8158  1.4850  1.4382  1.4382  1.1278  1.1278  1.0027
  1.0027  0.9422  0.6842  0.6842  0.4851  0.4851  0.6275  0.6275  0.4863  0.4863
  0.5521  0.5521  0.3681  0.3681  0.3002  0.3002  0.3318  0.3318  0.4013  0.4013
  0.4512  0.3917  0.3917  0.3871  0.3871  0.3979

  free energy =  -0.143713940828E+04  energy without entropy=  -0.143700231356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1343(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0693
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2350: real time    2.2353
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3106: real time    2.3335

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8866562E-05  (-0.5196201E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.7383475 magnetization 

  free energy =  -0.143713941714E+04  energy without entropy=  -0.143700228194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5702: real time    0.5704
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17382.30158-17220.55232-16969.70499  -184.29705  -155.51399  -161.89399
  Hartree  2392.95079  2545.13630  2711.62133  -163.82958  -197.44331  -152.22022
  E(xc)   -3991.49501 -3990.48371 -3989.44120     3.02685    -1.61387    -0.96402
  Local    2693.06759  2377.72434  1961.36953   342.25413   361.11075   324.33308
  n-local -2680.23853 -2680.23853 -2680.23853     0.00000     0.00000     0.00000
  augment  1410.62972  1410.62972  1410.62972     0.00000     0.00000     0.00000
  Kinetic 10506.36844 10498.82161 10499.63708     3.57728    -1.50087    -7.03403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.65005   -34.59408   -31.75855     0.73163     5.03872     2.22082
  in kB     -18.93108   -24.57419   -22.55995     0.51972     3.57929     1.57758
  external pressure =      -22.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -3.25 kB
  Total+kin.     0.305      -6.923      -3.118       1.174       3.981      -0.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.13941714 eV

  energy  without entropy=    -1437.00228194  energy(sigma->0) =    -1437.09370541
 
 d Force = 0.4302536E+00[ 0.298E+00, 0.562E+00]  d Energy = 0.4302058E+00 0.478E-04
 d Force =-0.2797842E+01[-0.494E+01,-0.652E+00]  d Ewald  =-0.2796460E+01-0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.139417  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.740730 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5272: real time    0.6396
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4627.69       4594.36

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.4038: real time   15.7291


--------------------------------------- Iteration   1344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0992
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7106: real time    3.7109
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8342: real time    3.8991

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4155298E+00  (-0.3780587E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7255019 magnetization 

  free energy =  -0.143755493803E+04  energy without entropy=  -0.143741235881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0763
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6784: real time    3.6790
       DOS:  cpu time    0.0022: real time    0.0045
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8074: real time    3.8518

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6434532E-02  (-0.7143632E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7198420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.2023  2.2023  1.9485  1.7959  1.4783  1.4783  1.4768  1.3156  1.3156  0.9445
  0.9445  0.9368  0.5508  0.5508  0.7067  0.7067  0.6657  0.6657  0.5791  0.5791
  0.5143  0.5143  0.5152  0.4137  0.4137  0.3822  0.3822  0.2852  0.2852  0.3283
  0.3283  0.4841  0.4066  0.4066  0.3762  0.3762  0.3996  0.3996

  free energy =  -0.143756137257E+04  energy without entropy=  -0.143741927308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0866
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4155: real time    3.4158
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5634: real time    3.5980

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2542852E-03  (-0.4116013E-03)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7200839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.2001  2.2001  1.9529  1.8123  1.4972  1.4658  1.4658  1.3566  1.3566  0.9451
  0.9451  0.9405  0.7106  0.7106  0.5521  0.5521  0.6590  0.6590  0.6078  0.6078
  0.5447  0.5447  0.4473  0.4473  0.5151  0.2719  0.3998  0.3998  0.3392  0.3392
  0.3249  0.3249  0.4586  0.4356  0.3341  0.3857  0.3857  0.3600  0.3952

  free energy =  -0.143756162685E+04  energy without entropy=  -0.143741907432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1344(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1401: real time    2.1403
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2122: real time    2.2379

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2006829E-04  (-0.4164322E-04)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7200839 magnetization 

  free energy =  -0.143756164692E+04  energy without entropy=  -0.143741927781E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5722: real time    0.5725
    STRESS:  cpu time    0.2062: real time    0.2062
    FORCOR:  cpu time    0.0661: real time    0.0763
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0017
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.67481-17220.18201-16953.25895  -188.88790  -146.60877  -158.49877
  Hartree  2382.11175  2547.20966  2724.50850  -166.79150  -193.40797  -148.47007
  E(xc)   -3991.23415 -3990.19542 -3989.27520     2.97882    -1.61959    -1.07038
  Local    2716.11997  2374.40533  1931.45888   348.92115   348.11122   317.13020
  n-local -2679.20877 -2679.20877 -2679.20877     0.00000     0.00000     0.00000
  augment  1410.62103  1410.62103  1410.62103     0.00000     0.00000     0.00000
  Kinetic 10505.07309 10497.68474 10498.55854     4.22890    -1.59143    -6.96263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.82337   -35.29692   -32.22745     0.44947     4.88346     2.12835
  in kB     -19.76456   -25.07345   -22.89303     0.31929     3.46900     1.51189
  external pressure =      -22.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.80 kB
  Total+kin.    -0.537      -7.562      -3.307       1.233       3.743      -0.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.56164692 eV

  energy  without entropy=    -1437.41927781  energy(sigma->0) =    -1437.51419055
 
 d Force = 0.4221302E+00[ 0.289E+00, 0.555E+00]  d Energy = 0.4222298E+00-0.995E-04
 d Force =-0.3444790E+01[-0.558E+01,-0.131E+01]  d Ewald  =-0.3443243E+01-0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.561647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.162959 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5310: real time    0.6309
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4626.98       4594.08

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.3791: real time   15.7908


--------------------------------------- Iteration   1345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0610
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7313: real time    3.7316
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8572: real time    3.8841

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4002887E+00  (-0.4471442E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7065589 magnetization 

  free energy =  -0.143796191555E+04  energy without entropy=  -0.143781779400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6467: real time    3.6470
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8100

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7000009E-02  (-0.7703093E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7039807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1459  2.1459  1.8004  1.5116  1.5116  1.4381  1.4381  1.1020  1.1020  1.0052
  1.0052  0.8604  0.7065  0.7065  0.5381  0.5381  0.7616  0.5905  0.5905  0.5311
  0.5311  0.3691  0.3691  0.2711  0.2711  0.5445  0.5125  0.4079  0.4079  0.4464
  0.3273  0.3673  0.3673  0.3655  0.3655  0.3869

  free energy =  -0.143796891556E+04  energy without entropy=  -0.143782458346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4357: real time    3.4361
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5715: real time    3.5944

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2840125E-03  (-0.4220807E-03)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7033182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1531  2.1531  1.8649  1.6438  1.6438  1.4331  1.4331  1.1453  1.1453  1.1575
  0.7847  0.7847  0.7196  0.7196  0.7702  0.7702  0.5475  0.5475  0.3633  0.3633
  0.5522  0.5522  0.5760  0.5760  0.2827  0.2827  0.5044  0.4128  0.4128  0.3919
  0.3919  0.3160  0.3361  0.3361  0.3645  0.3977  0.3866

  free energy =  -0.143796919957E+04  energy without entropy=  -0.143782481921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1345(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0727
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.1669: real time    2.1671
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2368: real time    2.2652

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.2246183E-05  (-0.4448607E-04)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7033182 magnetization 

  free energy =  -0.143796919732E+04  energy without entropy=  -0.143782477626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17408.21533-17219.07781-16937.78033  -193.16207  -138.90069  -155.78269
  Hartree  2371.39598  2550.36676  2736.74343  -169.34562  -189.92283  -144.88897
  E(xc)   -3990.97653 -3989.89864 -3989.10656     2.91942    -1.61858    -1.15535
  Local    2738.29563  2369.23443  1903.17491   354.97384   336.84553   310.55896
  n-local -2678.11615 -2678.11615 -2678.11615     0.00000     0.00000     0.00000
  augment  1410.60307  1410.60307  1410.60307     0.00000     0.00000     0.00000
  Kinetic 10503.75810 10496.42585 10497.47453     4.85271    -1.63315    -6.80986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.88671   -36.09396   -32.63858     0.23828     4.77028     1.92209
  in kB     -20.51991   -25.63964   -23.18508     0.16927     3.38861     1.36537
  external pressure =      -23.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -4.34 kB
  Total+kin.    -1.334      -8.241      -3.455       1.339       3.535      -0.848


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.96919732 eV

  energy  without entropy=    -1437.82477626  energy(sigma->0) =    -1437.92105697
 
 d Force = 0.4076611E+00[ 0.274E+00, 0.542E+00]  d Energy = 0.4075504E+00 0.111E-03
 d Force =-0.4044031E+01[-0.617E+01,-0.192E+01]  d Ewald  =-0.4042367E+01-0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1700


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.969197  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.570510 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5285: real time    0.6879
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4621.92       4596.47

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4091: real time   15.8091


--------------------------------------- Iteration   1346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1101
    SETDIJ:  cpu time    0.0252: real time    0.0272
     EDDAV:  cpu time    3.7052: real time    3.7055
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8302: real time    3.9076

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3779804E+00  (-0.5029937E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6896018 magnetization 

  free energy =  -0.143834717996E+04  energy without entropy=  -0.143820450161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0616
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6334: real time    3.6338
       DOS:  cpu time    0.0017: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.7914

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8377140E-02  (-0.9067888E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6826334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.1980  2.1980  1.8402  1.6924  1.6924  1.4191  1.4191  1.1593  1.1593  1.0328
  0.9899  0.9899  0.8211  0.8211  0.7501  0.7501  0.4869  0.4869  0.6576  0.6576
  0.5460  0.5460  0.5097  0.5097  0.5297  0.2890  0.2890  0.4308  0.4308  0.4077
  0.4077  0.3698  0.3698  0.3152  0.3152  0.3393  0.4061  0.4061  0.3711

  free energy =  -0.143835555710E+04  energy without entropy=  -0.143821282514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.1127
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4052: real time    3.4056
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5391: real time    3.6151

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3369617E-03  (-0.4883731E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6839374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.1703  2.1703  1.7587  1.7587  1.4915  1.4915  1.1704  1.1704  1.1961  1.0466
  1.0466  0.8433  0.6635  0.6635  0.4779  0.4779  0.6656  0.6656  0.5797  0.5797
  0.3966  0.3966  0.4402  0.4402  0.3287  0.3287  0.2858  0.2967  0.3469  0.3469
  0.4526  0.4124  0.4124  0.4057  0.3785

  free energy =  -0.143835589407E+04  energy without entropy=  -0.143821332323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1346(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0708
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2870: real time    2.2875
       DOS:  cpu time    0.0018: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3612: real time    2.3874

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4379340E-04  (-0.6672833E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6839374 magnetization 

  free energy =  -0.143835593786E+04  energy without entropy=  -0.143821334460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5611: real time    0.5615
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.86743-17217.16732-16923.45062  -197.11009  -132.52863  -153.76624
  Hartree  2361.46449  2553.70163  2747.76014  -171.53677  -187.29323  -141.38240
  E(xc)   -3990.73890 -3989.60602 -3988.94805     2.84868    -1.60718    -1.21982
  Local    2758.73394  2362.99136  1877.12363   360.45882   327.77497   304.58504
  n-local -2676.96156 -2676.96156 -2676.96156     0.00000     0.00000     0.00000
  augment  1410.54034  1410.54034  1410.54034     0.00000     0.00000     0.00000
  Kinetic 10502.44268 10495.08559 10496.42867     5.43058    -1.63708    -6.57629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.01791   -37.04746   -33.13893     0.09121     4.70885     1.64028
  in kB     -21.32347   -26.31697   -23.54051     0.06479     3.34497     1.16519
  external pressure =      -23.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -4.96 kB
  Total+kin.    -2.207      -9.002      -3.669       1.482       3.369      -0.871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.35593786 eV

  energy  without entropy=    -1438.21334460  energy(sigma->0) =    -1438.30840677
 
 d Force = 0.3866666E+00[ 0.251E+00, 0.522E+00]  d Energy = 0.3867405E+00-0.739E-04
 d Force =-0.4589736E+01[-0.670E+01,-0.248E+01]  d Ewald  =-0.4588006E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1243


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.355938  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.957250 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5287: real time    0.6622
    FEWALD:  cpu time    0.0080: real time    0.0083

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4620.94       4594.50

    ORTHCH:  cpu time    0.2510: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4416: real time   15.9220


--------------------------------------- Iteration   1347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0741
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6620: real time    3.6624
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0027: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7911: real time    3.8346

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3513321E+00  (-0.5095691E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6660447 magnetization 

  free energy =  -0.143870722617E+04  energy without entropy=  -0.143857104396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0793
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6034: real time    3.6040
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7518: real time    3.7786

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8095889E-02  (-0.8873581E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6639038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1694  2.1694  1.7973  1.7973  1.4816  1.4816  1.2326  1.2326  1.2213  1.0210
  1.0210  0.8646  0.7037  0.7037  0.7872  0.4425  0.4425  0.5980  0.5980  0.6566
  0.5412  0.5412  0.2773  0.2773  0.2860  0.3889  0.3889  0.4283  0.4283  0.3676
  0.3676  0.4586  0.4196  0.4196  0.3540  0.3656  0.4035

  free energy =  -0.143871532206E+04  energy without entropy=  -0.143857902495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0922
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3709: real time    3.3713
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5195: real time    3.5596

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2891423E-03  (-0.4650244E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6645715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1710  2.1710  1.8965  1.7178  1.4903  1.4903  1.2262  1.2262  1.2308  1.0580
  1.0580  0.9185  0.7533  0.7533  0.8165  0.6669  0.6669  0.4582  0.4582  0.6867
  0.5607  0.5607  0.3793  0.3793  0.4455  0.4455  0.2735  0.2874  0.2874  0.3595
  0.3595  0.4549  0.4197  0.4197  0.4147  0.3822  0.3451  0.3524

  free energy =  -0.143871561121E+04  energy without entropy=  -0.143857933925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1347(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0716
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1183: real time    2.1185
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1797: real time    2.2180

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.6862218E-05  (-0.4795671E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6645715 magnetization 

  free energy =  -0.143871561807E+04  energy without entropy=  -0.143857931528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17430.57728-17214.39367-16910.44004  -200.73034  -127.60260  -152.45342
  Hartree  2351.71253  2558.61957  2758.88913  -173.64435  -185.51325  -138.21961
  E(xc)   -3990.50524 -3989.30668 -3988.78106     2.75918    -1.58604    -1.26528
  Local    2778.29800  2354.35644  1852.32633   365.66231   320.99812   299.53223
  n-local -2675.77521 -2675.77521 -2675.77521     0.00000     0.00000     0.00000
  augment  1410.48845  1410.48845  1410.48845     0.00000     0.00000     0.00000
  Kinetic 10501.12104 10493.67678 10495.38921     5.98732    -1.57640    -6.29307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.86919   -37.96580   -33.53467     0.03412     4.71983     1.30085
  in kB     -21.92818   -26.96932   -23.82163     0.02424     3.35277     0.92407
  external pressure =      -24.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.48 kB
  Total+kin.    -2.906      -9.709      -3.819       1.674       3.261      -0.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.71561807 eV

  energy  without entropy=    -1438.57931528  energy(sigma->0) =    -1438.67018380
 
 d Force = 0.3598178E+00[ 0.223E+00, 0.496E+00]  d Energy = 0.3596802E+00 0.138E-03
 d Force =-0.5076241E+01[-0.717E+01,-0.298E+01]  d Ewald  =-0.5074484E+01-0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.715618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.316931 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5101: real time    0.5624
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4627.55       4592.67

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.1781: real time   15.5046


--------------------------------------- Iteration   1348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0626
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6680: real time    3.6683
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7928: real time    3.8196

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3201500E+00  (-0.4576045E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6495909 magnetization 

  free energy =  -0.143903576120E+04  energy without entropy=  -0.143891003823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6759: real time    3.6762
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.8131: real time    3.8347

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6353113E-02  (-0.6988235E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6454007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2207  1.9488  1.9488  1.4117  1.4117  1.2784  1.2784  1.2086  1.0813  1.0813
  0.8531  0.8531  0.7548  0.7548  0.7938  0.7938  0.4182  0.4182  0.5252  0.5252
  0.5574  0.5574  0.2619  0.2619  0.4617  0.4253  0.4253  0.4187  0.4187  0.3444
  0.3444  0.3342  0.3342  0.3707  0.3921

  free energy =  -0.143904211431E+04  energy without entropy=  -0.143891657965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0712
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4465: real time    3.4479
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5799: real time    3.6120

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2500949E-03  (-0.4256813E-03)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6467700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2812  1.9846  1.9846  1.4618  1.4618  1.2466  1.2466  1.2103  1.1151  1.1151
  0.7881  0.7881  0.7901  0.7901  0.8154  0.8154  0.6120  0.6120  0.4123  0.4123
  0.5538  0.5538  0.2664  0.2664  0.4556  0.4556  0.3972  0.3972  0.4147  0.4147
  0.3371  0.3371  0.3552  0.3552  0.4052  0.4318

  free energy =  -0.143904236440E+04  energy without entropy=  -0.143891667153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1348(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0814
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    2.2765: real time    2.2767
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3575: real time    2.3870

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.4602381E-04  (-0.6391978E-04)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6467700 magnetization 

  free energy =  -0.143904231838E+04  energy without entropy=  -0.143891665355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5554: real time    0.5558
    STRESS:  cpu time    0.2016: real time    0.2017
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17440.29804-17210.71256-16898.89908  -204.03193  -124.20111  -151.83361
  Hartree  2342.86958  2563.72422  2768.61545  -175.49540  -184.76816  -135.27931
  E(xc)   -3990.27744 -3989.00480 -3988.60411     2.66237    -1.55342    -1.29168
  Local    2796.10038  2344.66660  1830.45040   370.45387   316.83473   295.25455
  n-local -2674.56464 -2674.56464 -2674.56464     0.00000     0.00000     0.00000
  augment  1410.46240  1410.46240  1410.46240     0.00000     0.00000     0.00000
  Kinetic 10499.82617 10492.29698 10494.37152     6.48478    -1.49220    -5.97927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.51307   -38.76326   -33.79953     0.07370     4.81984     0.87068
  in kB     -22.38557   -27.53580   -24.00977     0.05235     3.42381     0.61849
  external pressure =      -24.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.89 kB
  Total+kin.    -3.478     -10.303      -3.887       1.913       3.227      -0.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.04231838 eV

  energy  without entropy=    -1438.91665355  energy(sigma->0) =    -1439.00043010
 
 d Force = 0.3274357E+00[ 0.189E+00, 0.466E+00]  d Energy = 0.3267003E+00 0.735E-03
 d Force =-0.5503255E+01[-0.758E+01,-0.343E+01]  d Ewald  =-0.5501509E+01-0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1296


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.042318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.643631 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5342: real time    0.6179
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4632.47       4587.61

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4820: real time   15.7938


--------------------------------------- Iteration   1349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6490: real time    3.6494
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7754: real time    3.8046

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2824247E+00  (-0.4289254E-02)
 number of electron     896.0000174 magnetization 
 augmentation part      199.6334429 magnetization 

  free energy =  -0.143932478915E+04  energy without entropy=  -0.143921367594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0681
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6902: real time    3.6907
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8178: real time    3.8526

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6013011E-02  (-0.6698183E-02)
 number of electron     896.0000174 magnetization 
 augmentation part      199.6291159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.3564  2.0004  2.0004  1.5245  1.5245  1.2358  1.2358  1.1991  1.1991  1.1969
  0.8690  0.8690  0.7514  0.7514  0.8487  0.8098  0.8098  0.7622  0.4288  0.4288
  0.5762  0.5762  0.2654  0.2654  0.4664  0.4664  0.4092  0.4092  0.3943  0.3943
  0.3403  0.3403  0.3568  0.3568  0.4070  0.4070  0.4277  0.3901

  free energy =  -0.143933080216E+04  energy without entropy=  -0.143921953899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1046
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.2815: real time    3.2818
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4571: real time    3.4810

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2160983E-03  (-0.3658491E-03)
 number of electron     896.0000174 magnetization 
 augmentation part      199.6303513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.2264  2.2264  1.7602  1.7602  1.6014  1.2588  1.2588  1.2250  1.2250  1.1978
  0.9024  0.9024  0.7596  0.7596  0.8234  0.8234  0.8159  0.8159  0.5813  0.5813
  0.4439  0.4439  0.2330  0.3996  0.3996  0.4880  0.4880  0.2827  0.3868  0.3868
  0.4065  0.4065  0.4282  0.4054  0.4054  0.3287  0.3392  0.3392  0.3779

  free energy =  -0.143933101826E+04  energy without entropy=  -0.143921992519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1349(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0619
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1329: real time    2.1331
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2034: real time    2.2238

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.5815971E-05  (-0.4357538E-04)
 number of electron     896.0000174 magnetization 
 augmentation part      199.6303513 magnetization 

  free energy =  -0.143933101244E+04  energy without entropy=  -0.143921974283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.99052-17206.09719-16888.95854  -207.03210  -122.37227  -151.88001
  Hartree  2334.47604  2569.91565  2777.35195  -177.43021  -184.48386  -132.92464
  E(xc)   -3990.04881 -3988.70274 -3988.41957     2.55963    -1.50650    -1.29823
  Local    2812.63474  2332.99771  1811.19869   375.18842   314.69034   292.12078
  n-local -2673.35655 -2673.35655 -2673.35655     0.00000     0.00000     0.00000
  augment  1410.47714  1410.47714  1410.47714     0.00000     0.00000     0.00000
  Kinetic 10498.52443 10490.99225 10493.36384     6.91760    -1.39380    -5.64509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.91502   -39.40520   -33.97453     0.20333     4.93390     0.37281
  in kB     -22.67109   -27.99181   -24.13408     0.14444     3.50483     0.26483
  external pressure =      -24.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.19 kB
  Total+kin.    -3.893     -10.759      -3.907       2.191       3.218      -1.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.33101244 eV

  energy  without entropy=    -1439.21974283  energy(sigma->0) =    -1439.29392257
 
 d Force = 0.2892619E+00[ 0.149E+00, 0.429E+00]  d Energy = 0.2886941E+00 0.568E-03
 d Force =-0.5865161E+01[-0.793E+01,-0.380E+01]  d Ewald  =-0.5863472E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1231


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.331012  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.932325 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5334: real time    0.5862
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4633.31       4586.20

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.1943: real time   15.4737


--------------------------------------- Iteration   1350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0736
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6902: real time    3.6905
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8170: real time    3.8555

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2413125E+00  (-0.3835791E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.6193440 magnetization 

  free energy =  -0.143957233073E+04  energy without entropy=  -0.143947696380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0627
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6587: real time    3.6705
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7956: real time    3.8263

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5370713E-02  (-0.6299139E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.6164156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2024  2.2024  2.0007  2.0007  1.3392  1.3392  1.0134  1.0134  1.1884  1.1024
  1.1024  0.9287  0.9287  0.7458  0.7458  0.5871  0.5871  0.4042  0.4042  0.5213
  0.5213  0.4428  0.4428  0.4819  0.4819  0.3095  0.3095  0.4608  0.4071  0.4071
  0.3052  0.3052  0.3497  0.3497  0.3515  0.3930

  free energy =  -0.143957770144E+04  energy without entropy=  -0.143948257175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4620: real time    3.4623
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5908: real time    3.6278

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1875750E-03  (-0.4337551E-03)
 number of electron     896.0000019 magnetization 
 augmentation part      199.6155956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2279  2.2279  2.1604  1.8262  1.3388  1.3388  1.0720  1.0720  1.1883  1.1262
  1.1262  0.9122  0.9122  0.7502  0.7502  0.6488  0.6488  0.4259  0.4259  0.5783
  0.5783  0.4355  0.4355  0.4139  0.4139  0.4756  0.4630  0.3200  0.3200  0.4015
  0.4015  0.3065  0.3065  0.3559  0.3559  0.3475  0.4000

  free energy =  -0.143957788902E+04  energy without entropy=  -0.143948286710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1350(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0702
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3506: real time    2.3508
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4131: real time    2.4491

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2556674E-04  (-0.7079096E-04)
 number of electron     896.0000019 magnetization 
 augmentation part      199.6155956 magnetization 

  free energy =  -0.143957786345E+04  energy without entropy=  -0.143948283294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5548: real time    0.5569
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17456.62248-17200.53690-16880.72843  -209.75530  -122.13179  -152.55056
  Hartree  2326.73912  2576.67325  2784.99520  -179.02134  -184.99863  -130.65420
  E(xc)   -3989.84532 -3988.41857 -3988.23724     2.44610    -1.44372    -1.29049
  Local    2827.56265  2319.84249  1794.74387   379.43830   314.94514   289.62072
  n-local -2672.17955 -2672.17955 -2672.17955     0.00000     0.00000     0.00000
  augment  1410.48422  1410.48422  1410.48422     0.00000     0.00000     0.00000
  Kinetic 10497.26109 10489.81982 10492.37161     7.28672    -1.25764    -5.28609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.23175   -39.94672   -34.18180     0.39448     5.11335    -0.16063
  in kB     -22.89608   -28.37648   -24.28132     0.28022     3.63231    -0.11410
  external pressure =      -25.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.45 kB
  Total+kin.    -4.259     -11.119      -3.968       2.484       3.274      -1.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.57786345 eV

  energy  without entropy=    -1439.48283294  energy(sigma->0) =    -1439.54618661
 
 d Force = 0.2471217E+00[ 0.106E+00, 0.388E+00]  d Energy = 0.2468510E+00 0.271E-03
 d Force =-0.6159484E+01[-0.821E+01,-0.411E+01]  d Ewald  =-0.6157897E+01-0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.577863  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.179176 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5341: real time    0.6698
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4639.22       4588.03

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5678: real time   15.9762


--------------------------------------- Iteration   1351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0811
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6758: real time    3.6764
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8014: real time    3.8477

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1959894E+00  (-0.4257158E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6047854 magnetization 

  free energy =  -0.143977387844E+04  energy without entropy=  -0.143969544619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0666: real time    0.0932
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6630: real time    3.6633
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.8239: real time    3.8526

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6657047E-02  (-0.7488545E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.5982470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2872  2.2872  2.1169  1.8895  1.4470  1.4470  1.1771  1.1771  1.2180  1.0491
  1.0491  0.9384  0.9384  0.7713  0.7713  0.7337  0.7337  0.6735  0.5292  0.5292
  0.3552  0.3552  0.5682  0.5682  0.4395  0.4395  0.2477  0.2936  0.2936  0.3709
  0.3709  0.3911  0.3911  0.3496  0.3496  0.4195  0.4195  0.3789  0.4127

  free energy =  -0.143978053548E+04  energy without entropy=  -0.143970170272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0838
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3778: real time    3.3781
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5228: real time    3.5564

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1553804E-03  (-0.4901488E-03)
 number of electron     895.9999824 magnetization 
 augmentation part      199.5992990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.2236  2.2236  1.8418  1.5312  1.5312  1.3224  1.3224  1.0322  1.0322  1.1011
  1.1011  0.8739  0.8739  0.7741  0.7741  0.5997  0.5997  0.5213  0.5213  0.2111
  0.3219  0.3219  0.4678  0.4678  0.4072  0.4072  0.3948  0.3948  0.3921  0.3921
  0.3222  0.4060  0.3605  0.3605  0.3668

  free energy =  -0.143978069086E+04  energy without entropy=  -0.143970187884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1351(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0704
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3560: real time    2.3562
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4277: real time    2.4548

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2996103E-04  (-0.7397483E-04)
 number of electron     895.9999824 magnetization 
 augmentation part      199.5992990 magnetization 

  free energy =  -0.143978072083E+04  energy without entropy=  -0.143970181204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17463.17409-17194.03774-16874.29220  -212.23006  -123.46599  -153.78410
  Hartree  2319.19530  2583.92607  2791.49584  -180.51804  -186.62297  -128.63249
  E(xc)   -3989.69636 -3988.18251 -3988.08464     2.32798    -1.35935    -1.27086
  Local    2841.25065  2305.21412  1781.16399   383.53766   317.96928   287.88533
  n-local -2671.08054 -2671.08054 -2671.08054     0.00000     0.00000     0.00000
  augment  1410.41339  1410.41339  1410.41339     0.00000     0.00000     0.00000
  Kinetic 10496.00878 10488.79482 10491.39877     7.57207    -1.14719    -4.89754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.71434   -40.58387   -34.61687     0.68961     5.37377    -0.69966
  in kB     -23.23890   -28.82908   -24.59038     0.48987     3.81730    -0.49701
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.83 kB
  Total+kin.    -4.748     -11.523      -4.210       2.820       3.407      -1.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.78072083 eV

  energy  without entropy=    -1439.70181204  energy(sigma->0) =    -1439.75441790
 
 d Force = 0.2030973E+00[ 0.620E-01, 0.344E+00]  d Energy = 0.2028574E+00 0.240E-03
 d Force =-0.6385163E+01[-0.842E+01,-0.435E+01]  d Ewald  =-0.6383673E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.780721  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.382033 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5243: real time    0.5757
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4644.98       4587.89

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5195: real time   15.8439


--------------------------------------- Iteration   1352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1967
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6948: real time    3.6957
       DOS:  cpu time    0.0019: real time    0.0042
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8204: real time    3.9829

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1508746E+00  (-0.4171695E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.5855587 magnetization 

  free energy =  -0.143993156543E+04  energy without entropy=  -0.143986726818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0929
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6471: real time    3.6476
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7867: real time    3.8340

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6996132E-02  (-0.7806571E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.5836158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2052  2.2052  1.7212  1.5492  1.5492  1.4856  1.4856  1.1133  1.1133  1.1133
  1.1133  0.9288  0.9288  0.8509  0.7311  0.5969  0.5969  0.5205  0.5205  0.2248
  0.3475  0.3475  0.4231  0.4231  0.5674  0.5327  0.5327  0.4115  0.4115  0.3072
  0.3411  0.3411  0.3827  0.3827  0.4287  0.4287  0.3712

  free energy =  -0.143993856156E+04  energy without entropy=  -0.143987455777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4569: real time    3.4572
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5919: real time    3.6219

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2406953E-03  (-0.4934373E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.5848494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.2243  2.2243  1.5634  1.5634  1.5836  1.5522  1.5522  1.1228  1.1228  1.1117
  1.1117  0.9173  0.9173  0.8486  0.7159  0.6222  0.6222  0.5480  0.5480  0.3665
  0.3665  0.5737  0.5737  0.5655  0.4062  0.4062  0.2548  0.2548  0.4049  0.4049
  0.3407  0.3407  0.4456  0.3870  0.3870  0.3588  0.3588  0.3721

  free energy =  -0.143993880226E+04  energy without entropy=  -0.143987483015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1352(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0707
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1733: real time    2.1736
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2353: real time    2.2712

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1124707E-04  (-0.4960213E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.5848494 magnetization 

  free energy =  -0.143993881351E+04  energy without entropy=  -0.143987489967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0415
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17468.63700-17186.62168-16869.70740  -214.48736  -126.33703  -155.50304
  Hartree  2312.62864  2592.05068  2796.78256  -182.05938  -188.92429  -126.97733
  E(xc)   -3989.56800 -3987.96839 -3987.92969     2.20927    -1.26522    -1.23898
  Local    2853.05035  2288.92003  1770.75183   387.64534   323.12076   286.97098
  n-local -2670.12419 -2670.12419 -2670.12419     0.00000     0.00000     0.00000
  augment  1410.35890  1410.35890  1410.35890     0.00000     0.00000     0.00000
  Kinetic 10494.88038 10488.02583 10490.49500     7.75497    -1.00115    -4.48818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.04240   -40.99029   -35.00446     1.06283     5.59307    -1.23654
  in kB     -23.47194   -29.11779   -24.86571     0.75499     3.97308    -0.87839
  external pressure =      -25.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.10 kB
  Total+kin.    -5.130     -11.743      -4.437       3.178       3.535      -1.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.93881351 eV

  energy  without entropy=    -1439.87489967  energy(sigma->0) =    -1439.91750889
 
 d Force = 0.1584441E+00[ 0.173E-01, 0.300E+00]  d Energy = 0.1580927E+00 0.351E-03
 d Force =-0.6539357E+01[-0.856E+01,-0.452E+01]  d Ewald  =-0.6537996E+01-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.938814  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.540126 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5278: real time    0.6178
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4647.52       4586.48

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3846: real time   15.8521


--------------------------------------- Iteration   1353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6719: real time    3.6722
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8015: real time    3.8309

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1058146E+00  (-0.4154762E-02)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5748667 magnetization 

  free energy =  -0.144004461690E+04  energy without entropy=  -0.143999318159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0778
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6400: real time    3.6403
       DOS:  cpu time    0.0019: real time    0.0083
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0083: real time    0.0118
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8263

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7646588E-02  (-0.8400877E-02)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5727714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.4101  2.0170  1.7904  1.7904  1.4287  1.4287  1.2286  1.2286  1.0416  1.0416
  0.8384  0.8384  0.8010  0.7081  0.7081  0.6525  0.5595  0.5595  0.3767  0.3767
  0.2264  0.4026  0.4026  0.3555  0.3555  0.2936  0.4226  0.4226  0.4574  0.4574
  0.4441  0.4441  0.3510  0.3510  0.3838

  free energy =  -0.144005226349E+04  energy without entropy=  -0.144000057331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0671: real time    0.0988
    SETDIJ:  cpu time    0.0253: real time    0.0287
     EDDAV:  cpu time    3.3918: real time    3.3921
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5517: real time    3.5846

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3192199E-03  (-0.4970908E-03)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5733656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.3537  2.0902  1.8840  1.8256  1.4391  1.4391  1.2007  1.2007  1.0906  1.0906
  0.8343  0.8343  0.7763  0.7763  0.5537  0.5537  0.6050  0.6050  0.3785  0.3785
  0.2291  0.5756  0.5756  0.4012  0.4012  0.3615  0.3615  0.2950  0.4208  0.4208
  0.3569  0.3569  0.4443  0.4443  0.4570  0.4157

  free energy =  -0.144005258271E+04  energy without entropy=  -0.144000110542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1353(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2830: real time    2.2833
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3468: real time    2.3834

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3313896E-04  (-0.5957054E-04)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5733656 magnetization 

  free energy =  -0.144005261585E+04  energy without entropy=  -0.144000102385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1943: real time    0.1943
    FORCOR:  cpu time    0.0638: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17473.01414-17178.32334-16867.00555  -216.56057  -130.68414  -157.61623
  Hartree  2306.57415  2600.91141  2800.92658  -183.42570  -192.03024  -125.69065
  E(xc)   -3989.46847 -3987.78048 -3987.78131     2.09253    -1.16006    -1.19970
  Local    2863.48236  2271.16986  1763.50361   391.55587   330.54148   286.82608
  n-local -2669.36989 -2669.36989 -2669.36989     0.00000     0.00000     0.00000
  augment  1410.33181  1410.33181  1410.33181     0.00000     0.00000     0.00000
  Kinetic 10493.87260 10487.50662 10489.67834     7.83055    -0.83352    -4.04946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.22305   -41.18548   -35.34788     1.49268     5.83353    -1.72996
  in kB     -23.60027   -29.25644   -25.10966     1.06034     4.14390    -1.22889
  external pressure =      -25.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.28 kB
  Total+kin.    -5.406     -11.796      -4.651       3.542       3.704      -1.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.05261585 eV

  energy  without entropy=    -1440.00102385  energy(sigma->0) =    -1440.03541852
 
 d Force = 0.1143509E+00[-0.265E-01, 0.255E+00]  d Energy = 0.1138023E+00 0.549E-03
 d Force =-0.6624359E+01[-0.863E+01,-0.462E+01]  d Ewald  =-0.6623153E+01-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.052616  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.653928 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5329: real time    0.6211
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4651.31       4584.94

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4311: real time   15.7555


--------------------------------------- Iteration   1354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0892
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6974: real time    3.6977
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8771

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6364073E-01  (-0.4083498E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.5682096 magnetization 

  free energy =  -0.144011622343E+04  energy without entropy=  -0.144007465402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0788
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6773: real time    3.6776
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8059: real time    3.8488

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7509532E-02  (-0.8145046E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.5635825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.3896  2.0550  2.0376  1.8326  1.5342  1.3172  1.3172  1.2575  1.2575  1.0194
  0.8201  0.8201  0.8063  0.8063  0.6689  0.6689  0.5972  0.5972  0.6997  0.5599
  0.5599  0.4036  0.4036  0.2383  0.3868  0.3868  0.3348  0.3348  0.4060  0.4060
  0.4670  0.4452  0.4452  0.3623  0.3623  0.3522  0.3522  0.3961

  free energy =  -0.144012373297E+04  energy without entropy=  -0.144008217405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3315: real time    3.3318
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.4714: real time    3.4993

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3194876E-03  (-0.4476816E-03)
 number of electron     895.9999667 magnetization 
 augmentation part      199.5633861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.3744  2.0443  2.0443  1.9059  1.5475  1.3846  1.3846  1.2970  1.2970  0.9648
  0.9648  0.7933  0.7933  0.7008  0.7008  0.5951  0.5951  0.6518  0.6518  0.6487
  0.5948  0.5948  0.2392  0.4074  0.4074  0.4158  0.4158  0.3694  0.3694  0.4647
  0.4303  0.4303  0.3607  0.3607  0.3620  0.3620  0.3489  0.3489  0.3643

  free energy =  -0.144012405245E+04  energy without entropy=  -0.144008246340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1354(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0719
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1751: real time    2.1754
       DOS:  cpu time    0.0019: real time    0.2885
    --------------------------------------------
      LOOP:  cpu time    2.2359: real time    2.5606

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2087300E-04  (-0.5353820E-04)
 number of electron     895.9999667 magnetization 
 augmentation part      199.5633861 magnetization 

  free energy =  -0.144012407333E+04  energy without entropy=  -0.144008246548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17476.32256-17169.18823-16866.19123  -218.48081  -136.42647  -160.01941
  Hartree  2300.92657  2610.30345  2803.72002  -184.77796  -195.64391  -124.59757
  E(xc)   -3989.41461 -3987.63406 -3987.65580     1.97430    -1.04060    -1.15420
  Local    2872.53468  2252.12162  1759.52389   395.44564   339.80186   287.17222
  n-local -2668.80033 -2668.80033 -2668.80033     0.00000     0.00000     0.00000
  augment  1410.28133  1410.28133  1410.28133     0.00000     0.00000     0.00000
  Kinetic 10492.99428 10487.25252 10488.97419     7.81686    -0.68373    -3.58242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.43212   -41.29519   -35.77943     1.97803     6.00714    -2.18138
  in kB     -23.74878   -29.33438   -25.41621     1.40511     4.26722    -1.54956
  external pressure =      -26.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.47 kB
  Total+kin.    -5.696     -11.775      -4.945       3.909       3.853      -1.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.12407333 eV

  energy  without entropy=    -1440.08246548  energy(sigma->0) =    -1440.11020405
 
 d Force = 0.7184150E-01[-0.685E-01, 0.212E+00]  d Energy = 0.7145748E-01 0.384E-03
 d Force =-0.6642168E+01[-0.863E+01,-0.465E+01]  d Ewald  =-0.6641135E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.124073  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.725386 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5249: real time    0.5825
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4657.50       4583.95

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2781: real time   16.0127


--------------------------------------- Iteration   1355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1260
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7207: real time    3.7220
       DOS:  cpu time    0.0021: real time    1.3453
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8470: real time    5.2808

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2338927E-01  (-0.4709596E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      199.5572930 magnetization 

  free energy =  -0.144014744173E+04  energy without entropy=  -0.144011334153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3554: real time    0.4446
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6765: real time    3.6769
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    4.1251: real time    4.2163

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7902652E-02  (-0.8515251E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      199.5542620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.4640  2.1173  2.0347  1.8155  1.5484  1.2456  1.2456  1.0818  1.0818  1.0482
  1.0482  0.7166  0.7166  0.7237  0.7237  0.7483  0.5070  0.5070  0.5815  0.5815
  0.3728  0.3728  0.5298  0.4359  0.4359  0.2773  0.2917  0.3327  0.3327  0.3877
  0.3877  0.4292  0.4292  0.3387  0.3791  0.3791

  free energy =  -0.144015534438E+04  energy without entropy=  -0.144012140989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.1181
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.4345: real time    3.4349
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5843: real time    3.6484

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2877232E-03  (-0.5004491E-03)
 number of electron     895.9999781 magnetization 
 augmentation part      199.5551484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.4645  2.1456  2.0073  1.8241  1.5406  1.3109  1.3109  1.0931  1.0931  1.0825
  1.0825  0.7716  0.7716  0.7558  0.7558  0.7633  0.6025  0.6025  0.5147  0.5147
  0.3719  0.3719  0.5390  0.4432  0.4432  0.2631  0.3081  0.3081  0.3166  0.3839
  0.3839  0.3761  0.3761  0.4410  0.4410  0.3735  0.3735

  free energy =  -0.144015563210E+04  energy without entropy=  -0.144012155151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1355(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    2.1998: real time    2.2001
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2619: real time    2.3013

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1947704E-04  (-0.5701684E-04)
 number of electron     895.9999781 magnetization 
 augmentation part      199.5551484 magnetization 

  free energy =  -0.144015565158E+04  energy without entropy=  -0.144012163451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0426
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17478.59088-17159.27136-16867.24642  -220.27719  -143.46737  -162.59926
  Hartree  2296.25957  2620.01771  2805.28965  -186.10576  -199.84098  -123.94861
  E(xc)   -3989.39740 -3987.52539 -3987.54751     1.85688    -0.91654    -1.10865
  Local    2879.70999  2232.10286  1758.72718   399.33092   350.83609   288.17844
  n-local -2668.44244 -2668.44244 -2668.44244     0.00000     0.00000     0.00000
  augment  1410.22097  1410.22097  1410.22097     0.00000     0.00000     0.00000
  Kinetic 10492.27655 10487.25737 10488.42283     7.73259    -0.51277    -3.06444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.59511   -41.27176   -36.20723     2.53744     6.09844    -2.54252
  in kB     -23.86456   -29.31773   -25.72011     1.80249     4.33207    -1.80610
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.62 kB
  Total+kin.    -5.947     -11.649      -5.254       4.294       3.975      -1.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.15565158 eV

  energy  without entropy=    -1440.12163451  energy(sigma->0) =    -1440.14431256
 
 d Force = 0.3203962E-01[-0.107E+00, 0.171E+00]  d Energy = 0.3157825E-01 0.461E-03
 d Force =-0.6594366E+01[-0.857E+01,-0.462E+01]  d Ewald  =-0.6593521E+01-0.846E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1514


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.155652  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.756964 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5458: real time    0.7090
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4655.81       4584.38

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7903: real time   17.7070


--------------------------------------- Iteration   1356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0850
    SETDIJ:  cpu time    0.0254: real time    0.0267
     EDDAV:  cpu time    3.6912: real time    3.6915
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8243: real time    3.8685

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1298126E-01  (-0.4451757E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5514177 magnetization 

  free energy =  -0.144014265084E+04  energy without entropy=  -0.144011393179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0972
    SETDIJ:  cpu time    0.0250: real time    0.0348
     EDDAV:  cpu time    3.6738: real time    3.6770
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8041: real time    3.8780

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7906208E-02  (-0.8519186E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5486577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.4678  2.1688  1.9528  1.9528  1.6150  1.2240  1.2240  1.2665  1.2665  1.0858
  1.0858  0.9335  0.9335  0.6682  0.6682  0.7556  0.6565  0.6565  0.3950  0.3950
  0.5509  0.5509  0.2447  0.2883  0.3413  0.3413  0.5180  0.5180  0.3944  0.3944
  0.4366  0.4366  0.4426  0.4426  0.3688  0.3688  0.4494  0.3846  0.4152

  free energy =  -0.144015055705E+04  energy without entropy=  -0.144012165461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0775
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4410: real time    3.4413
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5718: real time    3.6146

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3283064E-03  (-0.4636331E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5496121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.4707  2.0479  2.0479  1.9096  1.4606  1.2387  1.2387  1.1632  1.1632  1.0170
  1.0170  0.8783  0.5646  0.5646  0.7037  0.7037  0.6059  0.6059  0.5044  0.5044
  0.4198  0.4198  0.4624  0.4624  0.2928  0.2928  0.2699  0.3702  0.3702  0.4687
  0.4257  0.4257  0.3938  0.3938  0.3726

  free energy =  -0.144015088536E+04  energy without entropy=  -0.144012206749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1356(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2430: real time    2.2432
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3064: real time    2.3388

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3892081E-04  (-0.5853240E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5496121 magnetization 

  free energy =  -0.144015092428E+04  energy without entropy=  -0.144012222591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1978: real time    0.1977
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0419
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17479.85973-17148.63463-16870.12983  -221.97520  -151.70009  -165.23672
  Hartree  2292.24961  2630.37179  2805.67929  -187.24253  -204.77957  -123.39490
  E(xc)   -3989.41552 -3987.45304 -3987.45999     1.73582    -0.78456    -1.06253
  Local    2885.36433  2210.87350  1761.05301   403.02692   363.74390   289.36333
  n-local -2668.32188 -2668.32188 -2668.32188     0.00000     0.00000     0.00000
  augment  1410.14662  1410.14662  1410.14662     0.00000     0.00000     0.00000
  Kinetic 10491.69678 10487.49956 10488.01265     7.61307    -0.36052    -2.49942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.77126   -41.14955   -36.65162     3.15808     6.11915    -2.83024
  in kB     -23.98969   -29.23092   -26.03578     2.24337     4.34679    -2.01048
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.74 kB
  Total+kin.    -6.197     -11.445      -5.587       4.687       4.077      -1.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.15092428 eV

  energy  without entropy=    -1440.12222591  energy(sigma->0) =    -1440.14135816
 
 d Force =-0.4322167E-02[-0.143E+00, 0.134E+00]  d Energy =-0.4727301E-02 0.405E-03
 d Force =-0.6485376E+01[-0.845E+01,-0.452E+01]  d Ewald  =-0.6484723E+01-0.653E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1445


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.150924  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.752237 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5386: real time    0.6544
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4654.83       4581.00

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4648: real time   15.9260


--------------------------------------- Iteration   1357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0763
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7481: real time    3.7487
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8778: real time    3.9146

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4666342E-01  (-0.4397065E-02)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5493116 magnetization 

  free energy =  -0.144010422194E+04  energy without entropy=  -0.144007817623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0837
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6801: real time    3.6805
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8227: real time    3.8588

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8095313E-02  (-0.8784330E-02)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5460967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.4794  2.0430  2.0430  1.9115  1.5241  1.2950  1.2950  1.2858  1.0647  0.9801
  0.9801  0.8668  0.6399  0.6399  0.7040  0.7040  0.7513  0.6533  0.5343  0.5343
  0.4546  0.4546  0.5657  0.2594  0.3197  0.3197  0.4137  0.4137  0.3488  0.3488
  0.4256  0.4256  0.3944  0.3944  0.4361  0.3928  0.3928

  free energy =  -0.144011231725E+04  energy without entropy=  -0.144008654799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0791
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3701: real time    3.3705
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5135: real time    3.5430

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3494260E-03  (-0.4906198E-03)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5467052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.4779  2.0817  2.0817  1.8633  1.5285  1.3688  1.3688  1.2199  1.0650  0.9621
  0.9621  0.7447  0.7447  0.8649  0.5630  0.5630  0.7465  0.6116  0.6116  0.6522
  0.4646  0.4646  0.4280  0.4280  0.2496  0.3589  0.3589  0.5063  0.3105  0.3562
  0.3562  0.4196  0.4196  0.4438  0.4438  0.3784  0.3784  0.4110

  free energy =  -0.144011266667E+04  energy without entropy=  -0.144008683682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1357(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0756
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.2075: real time    2.2113
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2703: real time    2.3156

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2519122E-04  (-0.5181418E-04)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5467052 magnetization 

  free energy =  -0.144011269187E+04  energy without entropy=  -0.144008690009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17480.18175-17137.34463-16874.77817  -223.59421  -161.01089  -167.81028
  Hartree  2288.43172  2641.30767  2805.10534  -188.47523  -210.09536  -123.08752
  E(xc)   -3989.46046 -3987.40360 -3987.38599     1.60958    -0.64598    -1.01862
  Local    2890.02842  2188.54813  1766.17016   406.77130   378.01179   290.82807
  n-local -2668.43708 -2668.43708 -2668.43708     0.00000     0.00000     0.00000
  augment  1410.09234  1410.09234  1410.09234     0.00000     0.00000     0.00000
  Kinetic 10491.34615 10487.98269 10487.82611     7.49157    -0.24735    -1.90171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.81216   -40.88596   -37.03879     3.80300     6.01220    -2.99006
  in kB     -24.01874   -29.04368   -26.31081     2.70149     4.27082    -2.12401
  external pressure =      -26.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.79 kB
  Total+kin.    -6.340     -11.139      -5.892       5.062       4.118      -1.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.11269187 eV

  energy  without entropy=    -1440.08690009  energy(sigma->0) =    -1440.10409461
 
 d Force =-0.3768025E-01[-0.175E+00, 0.999E-01]  d Energy =-0.3823241E-01 0.552E-03
 d Force =-0.6320313E+01[-0.828E+01,-0.436E+01]  d Ewald  =-0.6319863E+01-0.450E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1161


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.112692  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.714004 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5337: real time    0.5914
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4654.69       4581.00

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4511: real time   15.7717


--------------------------------------- Iteration   1358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.1646
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6891: real time    3.6894
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8198: real time    3.9463

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.7717160E-01  (-0.4413048E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.5483616 magnetization 

  free energy =  -0.144003549507E+04  energy without entropy=  -0.144001040222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0785
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6677: real time    3.6680
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8397

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8078121E-02  (-0.8726965E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.5473087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.4444  2.1566  1.9511  1.6923  1.6923  1.3654  1.1431  1.1431  0.9121  0.9121
  0.9452  0.9452  0.6767  0.6767  0.6388  0.6388  0.5292  0.5292  0.4214  0.4214
  0.6158  0.6158  0.4066  0.4066  0.2980  0.2980  0.3078  0.3239  0.3818  0.3818
  0.4537  0.4537  0.3945  0.4463  0.4463

  free energy =  -0.144004357319E+04  energy without entropy=  -0.144001838647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0670: real time    0.1197
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4385: real time    3.4388
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5982: real time    3.6521

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3717258E-03  (-0.5014772E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.5464374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.4466  2.1594  1.9562  1.7015  1.7015  1.3497  1.1815  1.1815  1.0519  1.0519
  0.7780  0.7780  0.8512  0.8512  0.5552  0.5552  0.6127  0.6127  0.4170  0.4170
  0.5685  0.5685  0.4170  0.4170  0.4831  0.4831  0.2887  0.2887  0.4611  0.4262
  0.4262  0.3152  0.3354  0.3816  0.3816  0.3825

  free energy =  -0.144004394492E+04  energy without entropy=  -0.144001877333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1358(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0976
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1812: real time    2.1820
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2599: real time    2.3097

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1085149E-04  (-0.5493788E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.5464374 magnetization 

  free energy =  -0.144004395577E+04  energy without entropy=  -0.144001882634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5544: real time    0.5547
    STRESS:  cpu time    0.2091: real time    0.2091
    FORCOR:  cpu time    0.0650: real time    0.0654
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17479.61896-17125.47212-16881.11099  -225.14460  -171.28277  -170.20218
  Hartree  2285.46216  2652.14403  2803.11649  -189.49946  -215.86056  -123.07715
  E(xc)   -3989.52345 -3987.37591 -3987.32929     1.47900    -0.50669    -0.97855
  Local    2893.03758  2165.86637  1774.44599   410.27839   393.61811   292.48582
  n-local -2668.69981 -2668.69981 -2668.69981     0.00000     0.00000     0.00000
  augment  1410.06352  1410.06352  1410.06352     0.00000     0.00000     0.00000
  Kinetic 10491.10969 10488.60692 10487.81687     7.35526    -0.17753    -1.27384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.80074   -40.49847   -37.32870     4.46858     5.79057    -3.04590
  in kB     -24.01063   -28.76842   -26.51675     3.17430     4.11338    -2.16368
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.77 kB
  Total+kin.    -6.434     -10.744      -6.138       5.418       4.108      -1.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.04395577 eV

  energy  without entropy=    -1440.01882634  energy(sigma->0) =    -1440.03557929
 
 d Force =-0.6814101E-01[-0.205E+00, 0.686E-01]  d Energy =-0.6873610E-01 0.595E-03
 d Force =-0.6102825E+01[-0.805E+01,-0.415E+01]  d Ewald  =-0.6102575E+01-0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.043956  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.645268 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5351: real time    0.5897
    FEWALD:  cpu time    0.0084: real time    0.0095

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4656.23       4584.52

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4416: real time   15.8641


--------------------------------------- Iteration   1359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0760
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7700: real time    3.7703
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8995: real time    3.9360

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1049014E+00  (-0.5482914E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.5513432 magnetization 

  free energy =  -0.143993904356E+04  energy without entropy=  -0.143991202482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0890
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6691: real time    3.6697
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8012: real time    3.8551

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8670305E-02  (-0.9316685E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.5508286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.4559  2.1194  1.9587  1.7582  1.7582  1.4144  1.1989  1.1989  1.1126  1.1126
  0.9794  0.9794  0.8198  0.8198  0.5903  0.5903  0.5377  0.5377  0.6192  0.6192
  0.4164  0.4164  0.3804  0.3804  0.3624  0.3624  0.2962  0.2962  0.5309  0.4747
  0.4747  0.3399  0.4574  0.4574  0.4051  0.4051  0.4118  0.4118

  free energy =  -0.143994771387E+04  energy without entropy=  -0.143992074570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0758
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3397: real time    3.3400
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4726: real time    3.5114

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3855651E-03  (-0.5021086E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.5495066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.4431  2.1237  1.9653  1.7646  1.7646  1.4069  1.2150  1.2150  1.1291  1.1291
  1.0217  1.0217  0.6875  0.6875  0.6981  0.6981  0.6915  0.6915  0.5476  0.5476
  0.4187  0.4187  0.3861  0.3861  0.4962  0.4962  0.5247  0.3491  0.3491  0.4657
  0.4657  0.4302  0.4302  0.3035  0.3035  0.4303  0.3397  0.3746  0.3746

  free energy =  -0.143994809943E+04  energy without entropy=  -0.143992119320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1359(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0735
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2126: real time    2.2129
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2744: real time    2.3134

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3134044E-04  (-0.5670588E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.5495066 magnetization 

  free energy =  -0.143994813077E+04  energy without entropy=  -0.143992116532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1967: real time    0.1968
    FORCOR:  cpu time    0.0633: real time    0.1117
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17478.24177-17113.09233-16889.03259  -226.62772  -182.40049  -172.30177
  Hartree  2283.21140  2663.18686  2800.09067  -190.64021  -221.98989  -123.17681
  E(xc)   -3989.60110 -3987.36569 -3987.28951     1.34041    -0.36465    -0.94729
  Local    2894.62548  2142.66289  1785.47189   413.84731   410.38604   294.04686
  n-local -2669.09941 -2669.09941 -2669.09941     0.00000     0.00000     0.00000
  augment  1410.05421  1410.05421  1410.05421     0.00000     0.00000     0.00000
  Kinetic 10490.96016 10489.31646 10487.98842     7.22210    -0.17872    -0.63163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.72251   -39.96850   -37.44781     5.14188     5.45229    -3.01064
  in kB     -23.95506   -28.39195   -26.60136     3.65258     3.87308    -2.13863
  external pressure =      -26.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.66 kB
  Total+kin.    -6.467     -10.251      -6.270       5.748       4.042      -0.895


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.94813077 eV

  energy  without entropy=    -1439.92116532  energy(sigma->0) =    -1439.93914229
 
 d Force =-0.9551211E-01[-0.232E+00, 0.406E-01]  d Energy =-0.9582500E-01 0.313E-03
 d Force =-0.5835222E+01[-0.778E+01,-0.389E+01]  d Ewald  =-0.5835166E+01-0.560E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1640


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0019: real time    0.0748

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.948131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.549443 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5326: real time    0.7453
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4650.89       4578.19

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3959: real time   16.2171


--------------------------------------- Iteration   1360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1406
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7186: real time    3.7239
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8459: real time    3.9546

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1294626E+00  (-0.6845210E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5552105 magnetization 

  free energy =  -0.143981863685E+04  energy without entropy=  -0.143978778710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0915
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6535: real time    3.6539
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8384

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9559793E-02  (-0.1026288E-01)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5510617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.4458  2.1148  1.9075  1.6757  1.5017  1.5017  1.3467  1.0715  1.0715  1.1094
  1.1094  0.8890  0.8890  0.7269  0.7269  0.5329  0.5329  0.4346  0.4346  0.6044
  0.5061  0.5061  0.5241  0.5241  0.3898  0.3898  0.3558  0.3558  0.2936  0.3175
  0.3175  0.3307  0.4554  0.4254  0.4254  0.3896

  free energy =  -0.143982819665E+04  energy without entropy=  -0.143979759269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0942
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4629: real time    3.4633
       DOS:  cpu time    0.0019: real time    0.0072
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6151: real time    3.6593

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4317402E-03  (-0.5862683E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5517197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.4568  2.1052  1.9660  1.5667  1.5667  1.4804  1.4804  1.2743  1.2743  0.9261
  0.9261  0.9882  0.9882  0.7035  0.7035  0.5451  0.5451  0.4382  0.4382  0.4952
  0.4952  0.5636  0.5391  0.5391  0.4918  0.4918  0.3777  0.3777  0.3598  0.3598
  0.3183  0.3183  0.2966  0.3302  0.4635  0.3895  0.4030

  free energy =  -0.143982862839E+04  energy without entropy=  -0.143979782818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1360(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1370: real time    0.2534
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2718: real time    2.2720
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4364: real time    2.5505

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2904102E-04  (-0.6898937E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5517197 magnetization 

  free energy =  -0.143982865743E+04  energy without entropy=  -0.143979787965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5520: real time    0.5522
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17476.12621-17100.28640-16898.43359  -228.03476  -194.25211  -174.01063
  Hartree  2281.65526  2674.56286  2795.85335  -191.58431  -228.40111  -123.28538
  E(xc)   -3989.71241 -3987.38765 -3987.29659     1.19229    -0.22737    -0.92501
  Local    2894.77753  2118.74579  1799.11379   417.12374   428.09342   295.31477
  n-local -2669.49621 -2669.49621 -2669.49621     0.00000     0.00000     0.00000
  augment  1409.98748  1409.98748  1409.98748     0.00000     0.00000     0.00000
  Kinetic 10490.81930 10490.03119 10488.29764     7.08822    -0.24273    -0.00638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.72673   -39.47442   -37.60560     5.78517     4.97010    -2.91263
  in kB     -23.95806   -28.04098   -26.71344     4.10955     3.53055    -2.06901
  external pressure =      -26.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.59 kB
  Total+kin.    -6.546      -9.790      -6.435       6.026       3.896      -0.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.82865743 eV

  energy  without entropy=    -1439.79787965  energy(sigma->0) =    -1439.81839817
 
 d Force =-0.1192996E+00[-0.254E+00, 0.155E-01]  d Energy =-0.1194733E+00 0.174E-03
 d Force =-0.5520631E+01[-0.746E+01,-0.359E+01]  d Ewald  =-0.5520730E+01 0.985E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1312


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0239

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.828657  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.429970 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5227: real time    0.7464
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4653.56       4576.78

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6597: real time   16.3802


--------------------------------------- Iteration   1361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0726
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7281: real time    3.7284
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8572: real time    3.8907

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1498153E+00  (-0.7365297E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.5543387 magnetization 

  free energy =  -0.143967881304E+04  energy without entropy=  -0.143964326614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.6543: real time    3.6546
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7838: real time    3.8190

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9789092E-02  (-0.1048921E-01)
 number of electron     896.0000001 magnetization 
 augmentation part      199.5532149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.4468  2.0787  2.0787  1.5596  1.5596  1.4832  1.4832  1.4285  1.4285  1.0622
  1.0622  1.0472  1.0472  0.7140  0.7140  0.6561  0.6561  0.5080  0.5080  0.4398
  0.4398  0.5134  0.5134  0.5731  0.5272  0.5272  0.3919  0.3919  0.3554  0.3554
  0.3141  0.3141  0.3187  0.3765  0.3765  0.3569  0.4574  0.4448  0.4095

  free energy =  -0.143968860213E+04  energy without entropy=  -0.143965275719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0875
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3529: real time    3.3533
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4835: real time    3.5354

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4246718E-03  (-0.5695908E-03)
 number of electron     896.0000001 magnetization 
 augmentation part      199.5542278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8205
  2.4490  2.0296  2.0296  1.7463  1.3940  1.3940  1.4238  1.1986  1.1986  1.0545
  1.0545  0.9033  0.6904  0.6904  0.7567  0.5873  0.5873  0.5843  0.5843  0.4082
  0.4082  0.4434  0.4434  0.3777  0.3777  0.4820  0.4820  0.3186  0.3186  0.3542
  0.3542  0.4086  0.4086  0.4100  0.3647

  free energy =  -0.143968902681E+04  energy without entropy=  -0.143965322515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1361(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0940
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.3032: real time    2.3035
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3759: real time    2.4244

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4238487E-04  (-0.6586772E-04)
 number of electron     896.0000001 magnetization 
 augmentation part      199.5542278 magnetization 

  free energy =  -0.143968906919E+04  energy without entropy=  -0.143965329296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17473.34803-17087.13853-16909.19409  -229.34564  -206.73093  -175.24516
  Hartree  2280.76570  2686.06535  2790.46127  -192.28332  -235.30376  -123.60178
  E(xc)   -3989.83729 -3987.41493 -3987.32397     1.03722    -0.09777    -0.90881
  Local    2893.65112  2094.43021  1815.30375   420.02947   446.89302   296.45203
  n-local -2669.92528 -2669.92528 -2669.92528     0.00000     0.00000     0.00000
  augment  1409.91571  1409.91571  1409.91571     0.00000     0.00000     0.00000
  Kinetic 10490.74872 10490.74538 10488.77487     6.92907    -0.37345     0.58138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.66082   -38.95355   -37.61920     6.36680     4.38711    -2.72233
  in kB     -23.91124   -27.67097   -26.72311     4.52271     3.11642    -1.93383
  external pressure =      -26.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.46 kB
  Total+kin.    -6.562      -9.317      -6.500       6.233       3.698      -0.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.68906919 eV

  energy  without entropy=    -1439.65329296  energy(sigma->0) =    -1439.67714378
 
 d Force =-0.1391551E+00[-0.273E+00,-0.547E-02]  d Energy =-0.1395882E+00 0.433E-03
 d Force =-0.5165056E+01[-0.709E+01,-0.324E+01]  d Ewald  =-0.5165311E+01 0.255E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.689069  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.290382 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5390: real time    0.6178
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4655.95       4577.06

    ORTHCH:  cpu time    0.2628: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4653: real time   15.8016


--------------------------------------- Iteration   1362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0775
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7320: real time    3.7324
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8610: real time    3.8997

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1653240E+00  (-0.6758691E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5600366 magnetization 

  free energy =  -0.143952370277E+04  energy without entropy=  -0.143948225728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0726
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8158

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8891995E-02  (-0.9678428E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5572151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8245
  2.4592  2.0497  2.0497  1.9272  1.3857  1.3857  1.2741  1.2741  1.2608  1.1387
  1.1387  0.7825  0.7825  0.8273  0.8273  0.6723  0.6723  0.5854  0.5854  0.4428
  0.4428  0.4923  0.4923  0.3864  0.3864  0.5143  0.5143  0.4386  0.4246  0.4246
  0.3465  0.3465  0.3240  0.3240  0.3890  0.3890  0.3515

  free energy =  -0.143953259476E+04  energy without entropy=  -0.143949141238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0851
    SETDIJ:  cpu time    0.0248: real time    0.0255
     EDDAV:  cpu time    3.5759: real time    3.5762
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0574: real time    0.0687
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7213: real time    3.7681

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3715611E-03  (-0.5861653E-03)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5583274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8242
  2.4598  2.0503  2.0503  1.9583  1.4442  1.4442  1.3058  1.3058  1.1390  1.1390
  1.1922  0.8434  0.8434  0.8546  0.8546  0.7087  0.7087  0.5601  0.5601  0.4330
  0.4330  0.4848  0.4848  0.5548  0.3786  0.3786  0.5003  0.5003  0.3273  0.3273
  0.4287  0.4287  0.4454  0.3407  0.3407  0.3389  0.3857  0.3857

  free energy =  -0.143953296632E+04  energy without entropy=  -0.143949182378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1362(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0800
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1883: real time    2.1911
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2678: real time    2.2971

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2213437E-04  (-0.5939549E-04)
 number of electron     895.9999854 magnetization 
 augmentation part      199.5583274 magnetization 

  free energy =  -0.143953298846E+04  energy without entropy=  -0.143949194962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0627: real time    0.0628
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17469.98515-17073.73551-16921.18527  -230.53048  -219.73999  -175.94277
  Hartree  2280.06752  2697.62270  2784.52092  -192.79843  -242.31868  -123.88821
  E(xc)   -3989.96141 -3987.44442 -3987.36812     0.87914     0.02060    -0.90189
  Local    2891.76756  2069.87103  1833.27671   422.62385   466.28840   297.10855
  n-local -2670.28598 -2670.28598 -2670.28598     0.00000     0.00000     0.00000
  augment  1409.87065  1409.87065  1409.87065     0.00000     0.00000     0.00000
  Kinetic 10490.65568 10491.41935 10489.37844     6.70600    -0.54600     1.13802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.50261   -38.31365   -37.42412     6.88008     3.70432    -2.48630
  in kB     -23.79885   -27.21642   -26.58453     4.88732     2.63140    -1.76616
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.23 kB
  Total+kin.    -6.500      -8.768      -6.418       6.367       3.442      -0.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.53298846 eV

  energy  without entropy=    -1439.49194962  energy(sigma->0) =    -1439.51930885
 
 d Force =-0.1554955E+00[-0.288E+00,-0.227E-01]  d Energy =-0.1560807E+00 0.585E-03
 d Force =-0.4774484E+01[-0.670E+01,-0.285E+01]  d Ewald  =-0.4774838E+01 0.354E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1512


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.532988  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.134301 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5315: real time    0.6935
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4652.02       4575.38

    ORTHCH:  cpu time    0.2509: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5728: real time   16.0119


--------------------------------------- Iteration   1363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0756
    SETDIJ:  cpu time    0.0243: real time    0.0314
     EDDAV:  cpu time    3.6501: real time    3.6504
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0569: real time    0.0851
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7761: real time    3.8476

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1775680E+00  (-0.5642190E-02)
 number of electron     895.9999727 magnetization 
 augmentation part      199.5644975 magnetization 

  free energy =  -0.143935539828E+04  energy without entropy=  -0.143930946257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0821
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6134: real time    3.6138
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7441: real time    3.7913

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8369923E-02  (-0.9065593E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.5626758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8244
  2.3177  2.0696  2.0696  1.7445  1.7445  1.5254  1.2919  1.2919  1.0491  1.0491
  1.1127  0.7184  0.7184  0.7299  0.7299  0.7080  0.5683  0.5683  0.5131  0.5131
  0.3932  0.3932  0.4246  0.4246  0.2970  0.3474  0.3474  0.4372  0.4372  0.4100
  0.4100  0.3681  0.3681  0.3816  0.3816

  free energy =  -0.143936376821E+04  energy without entropy=  -0.143931799250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0736
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.2865: real time    3.2870
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4308: real time    3.4560

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3494900E-03  (-0.5133447E-03)
 number of electron     895.9999727 magnetization 
 augmentation part      199.5623782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8255
  2.3193  2.1009  2.1009  1.7560  1.7560  1.5048  1.2957  1.2957  1.1421  1.1421
  1.1828  0.7403  0.7403  0.7264  0.7264  0.7369  0.5848  0.5848  0.5195  0.5195
  0.3818  0.3818  0.3972  0.3972  0.2976  0.4522  0.4522  0.3507  0.3507  0.4165
  0.4165  0.3623  0.3623  0.4110  0.4066  0.4066

  free energy =  -0.143936411770E+04  energy without entropy=  -0.143931810555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1363(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2290: real time    2.2293
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2923: real time    2.3290

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3891224E-04  (-0.6027367E-04)
 number of electron     895.9999727 magnetization 
 augmentation part      199.5623782 magnetization 

  free energy =  -0.143936415661E+04  energy without entropy=  -0.143931828273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17466.11081-17060.17005-16934.27148  -231.54756  -233.19171  -176.06237
  Hartree  2280.22251  2708.87773  2777.27125  -193.13228  -249.69612  -124.13793
  E(xc)   -3990.09723 -3987.48159 -3987.43978     0.71797     0.12230    -0.90254
  Local    2888.51603  2045.49260  1853.65196   424.85648   486.49749   297.25033
  n-local -2670.55931 -2670.55931 -2670.55931     0.00000     0.00000     0.00000
  augment  1409.82603  1409.82603  1409.82603     0.00000     0.00000     0.00000
  Kinetic 10490.52349 10492.00110 10490.05778     6.40272    -0.74596     1.63211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.31077   -37.64497   -37.09503     7.29733     2.98598    -2.22040
  in kB     -23.66258   -26.74141   -26.35076     5.18372     2.12112    -1.57728
  external pressure =      -25.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.95 kB
  Total+kin.    -6.400      -8.210      -6.241       6.412       3.167       0.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36415661 eV

  energy  without entropy=    -1439.31828273  energy(sigma->0) =    -1439.34886532
 
 d Force =-0.1684501E+00[-0.300E+00,-0.366E-01]  d Energy =-0.1688318E+00 0.382E-03
 d Force =-0.4353067E+01[-0.628E+01,-0.243E+01]  d Ewald  =-0.4353494E+01 0.427E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1207


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.364157  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.965469 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5264: real time    0.6373
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4653.14       4571.72

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.1794: real time   15.6130


--------------------------------------- Iteration   1364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0862
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6948: real time    3.6953
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8250: real time    3.8737

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1867509E+00  (-0.4998190E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5697139 magnetization 

  free energy =  -0.143917736683E+04  energy without entropy=  -0.143912798122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0794
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.6663: real time    3.6669
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8451

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8177274E-02  (-0.8833491E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5685276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.3415  2.1041  2.1041  1.8394  1.6749  1.4414  1.4414  1.2619  1.2619  1.1966
  1.1966  0.7364  0.7364  0.7425  0.7425  0.7601  0.6130  0.6130  0.4940  0.4940
  0.5063  0.5063  0.4477  0.4477  0.4024  0.4024  0.2718  0.3646  0.3646  0.4071
  0.4071  0.3479  0.3479  0.4593  0.4277  0.4277  0.3837  0.3837

  free energy =  -0.143918554410E+04  energy without entropy=  -0.143913631214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0739
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3433: real time    3.3437
       DOS:  cpu time    0.0022: real time    0.0041
    CHARGE:  cpu time    0.0581: real time    0.0621
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4787: real time    3.5156

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3386081E-03  (-0.4748941E-03)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5676444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.3246  2.1350  2.1350  1.8569  1.6567  1.4223  1.4223  1.2695  1.2695  1.1936
  1.1936  0.7634  0.7634  0.7693  0.7693  0.8041  0.6743  0.6743  0.5290  0.5290
  0.5208  0.5208  0.3966  0.3966  0.4162  0.4162  0.2849  0.3672  0.3672  0.4368
  0.4368  0.3898  0.3898  0.3415  0.3415  0.4193  0.4193  0.3753  0.3753

  free energy =  -0.143918588271E+04  energy without entropy=  -0.143913662020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1364(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0845
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1731: real time    2.1734
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2592: real time    2.2863

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3577975E-04  (-0.5040718E-04)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5676444 magnetization 

  free energy =  -0.143918591849E+04  energy without entropy=  -0.143913664222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17461.79297-17046.54085-16948.31213  -232.34575  -247.01001  -175.58769
  Hartree  2280.93175  2719.96059  2768.96329  -193.38459  -257.26434  -124.44746
  E(xc)   -3990.24114 -3987.52138 -3987.53377     0.55403     0.20246    -0.91015
  Local    2884.24790  2021.19681  1875.98468   426.78210   507.24807   296.94390
  n-local -2670.77018 -2670.77018 -2670.77018     0.00000     0.00000     0.00000
  augment  1409.78007  1409.78007  1409.78007     0.00000     0.00000     0.00000
  Kinetic 10490.39200 10492.53758 10490.80956     6.00581    -0.94075     2.08189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.08405   -36.98883   -36.70997     7.61160     2.23543    -1.91951
  in kB     -23.50152   -26.27532   -26.07723     5.40696     1.58796    -1.36354
  external pressure =      -25.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.65 kB
  Total+kin.    -6.263      -7.672      -6.023       6.367       2.870       0.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.18591849 eV

  energy  without entropy=    -1439.13664222  energy(sigma->0) =    -1439.16949307
 
 d Force =-0.1780321E+00[-0.309E+00,-0.470E-01]  d Energy =-0.1782381E+00 0.206E-03
 d Force =-0.3905884E+01[-0.583E+01,-0.198E+01]  d Ewald  =-0.3906329E+01 0.446E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1795


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.185918  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.787231 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5266: real time    0.6422
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4656.23       4567.92

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3081: real time   15.7445


--------------------------------------- Iteration   1365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0991
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7324: real time    3.7336
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8640: real time    3.9263

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1942989E+00  (-0.5328518E-02)
 number of electron     895.9999615 magnetization 
 augmentation part      199.5733143 magnetization 

  free energy =  -0.143899158381E+04  energy without entropy=  -0.143894135458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1143
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6316: real time    3.6325
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7653: real time    3.8435

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8860446E-02  (-0.9486617E-02)
 number of electron     895.9999615 magnetization 
 augmentation part      199.5720401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.1717  2.1717  2.0212  2.0212  1.5408  1.5408  1.3047  1.3047  1.0084  1.0084
  0.7041  0.7041  0.8223  0.8223  0.8449  0.7357  0.5229  0.5229  0.5379  0.5379
  0.5848  0.4174  0.4174  0.3920  0.3920  0.4680  0.4680  0.4175  0.4175  0.3010
  0.3400  0.3400  0.3358  0.3833  0.3833  0.4250

  free energy =  -0.143900044426E+04  energy without entropy=  -0.143895009334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0739
    SETDIJ:  cpu time    0.0248: real time    0.0272
     EDDAV:  cpu time    3.3566: real time    3.3570
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0069: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    3.4889: real time    3.5352

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3767851E-03  (-0.4956749E-03)
 number of electron     895.9999615 magnetization 
 augmentation part      199.5733259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.1758  2.1758  1.9934  1.9934  1.5458  1.5458  1.3606  1.3606  0.9648  0.9401
  0.9401  0.8647  0.8647  0.7124  0.7124  0.8144  0.5488  0.5488  0.4894  0.4894
  0.3651  0.3651  0.5726  0.5726  0.4018  0.4018  0.3007  0.3367  0.3367  0.3714
  0.3714  0.4213  0.4213  0.4764  0.4764  0.4095  0.4208

  free energy =  -0.143900082104E+04  energy without entropy=  -0.143895072747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1365(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0691: real time    0.1040
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1764: real time    2.1767
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2725: real time    2.3043

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2982524E-04  (-0.4984293E-04)
 number of electron     895.9999615 magnetization 
 augmentation part      199.5733259 magnetization 

  free energy =  -0.143900085087E+04  energy without entropy=  -0.143895059044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0635: real time    0.0670
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.09178-17032.94720-16963.16319  -232.86815  -261.12928  -174.52666
  Hartree  2281.89638  2731.28422  2760.17754  -193.25659  -265.14380  -124.70868
  E(xc)   -3990.38041 -3987.55822 -3987.64131     0.39047     0.25099    -0.91626
  Local    2879.38170  1996.71005  1899.63982   428.04185   528.59382   296.13426
  n-local -2670.91945 -2670.91945 -2670.91945     0.00000     0.00000     0.00000
  augment  1409.75246  1409.75246  1409.75246     0.00000     0.00000     0.00000
  Kinetic 10490.25847 10493.07065 10491.63491     5.49595    -1.06186     2.46267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.73411   -36.23896   -36.15070     7.80353     1.50988    -1.55467
  in kB     -23.25294   -25.74264   -25.67994     5.54330     1.07255    -1.10437
  external pressure =      -24.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.26 kB
  Total+kin.    -6.025      -7.080      -5.680       6.223       2.584       0.547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.00085087 eV

  energy  without entropy=    -1438.95059044  energy(sigma->0) =    -1438.98409739
 
 d Force =-0.1847536E+00[-0.315E+00,-0.542E-01]  d Energy =-0.1850676E+00 0.314E-03
 d Force =-0.3443340E+01[-0.537E+01,-0.152E+01]  d Ewald  =-0.3443752E+01 0.412E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1625


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0256

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.000851  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.602163 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5279: real time    0.6437
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4654.97       4569.33

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3453: real time   15.8768


--------------------------------------- Iteration   1366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0259
     EDDAV:  cpu time    3.7422: real time    3.7427
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8746: real time    3.9036

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1984697E+00  (-0.5092170E-02)
 number of electron     895.9999577 magnetization 
 augmentation part      199.5805908 magnetization 

  free energy =  -0.143880235136E+04  energy without entropy=  -0.143875446606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0725
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6207: real time    3.6213
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7552: real time    3.7918

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8485335E-02  (-0.9139985E-02)
 number of electron     895.9999577 magnetization 
 augmentation part      199.5805169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.2243  2.2243  2.0481  1.9892  1.4745  1.4745  1.4319  1.4319  0.9910  0.9910
  1.0329  1.0329  1.0091  0.7626  0.7626  0.7022  0.7022  0.6757  0.5212  0.5212
  0.4366  0.4366  0.5272  0.5272  0.3863  0.3863  0.2803  0.3797  0.3797  0.3331
  0.3331  0.3410  0.3410  0.4750  0.4750  0.4593  0.4593  0.4325  0.4325

  free energy =  -0.143881083669E+04  energy without entropy=  -0.143876279047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0691
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3220: real time    3.3223
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4618: real time    3.4884

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3602490E-03  (-0.4877676E-03)
 number of electron     895.9999577 magnetization 
 augmentation part      199.5791131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.1669  2.1669  1.8591  1.8591  1.5309  1.4002  1.4002  1.0855  1.0855  0.8690
  0.8690  0.9050  0.9050  0.6672  0.6672  0.5366  0.5366  0.4613  0.4613  0.5614
  0.5614  0.6222  0.4281  0.4281  0.2965  0.2965  0.4143  0.4143  0.3439  0.3732
  0.3732  0.4145  0.4145  0.4315  0.4233

  free energy =  -0.143881119694E+04  energy without entropy=  -0.143876317773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1366(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0672: real time    0.0997
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2018: real time    2.2020
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2963: real time    2.3291

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3052292E-04  (-0.5171564E-04)
 number of electron     895.9999577 magnetization 
 augmentation part      199.5791131 magnetization 

  free energy =  -0.143881122746E+04  energy without entropy=  -0.143876322281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17452.05913-17019.48848-16978.67396  -233.05147  -275.49544  -172.91003
  Hartree  2283.73322  2742.02210  2750.53704  -192.96183  -273.26933  -124.88879
  E(xc)   -3990.52043 -3987.59996 -3987.76237     0.23039     0.26634    -0.92250
  Local    2873.32612  1972.94838  1924.82300   428.79184   550.44130   294.79031
  n-local -2671.04721 -2671.04721 -2671.04721     0.00000     0.00000     0.00000
  augment  1409.74767  1409.74767  1409.74767     0.00000     0.00000     0.00000
  Kinetic 10490.10115 10493.59851 10492.47650     4.86976    -1.07638     2.76779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.35008   -35.45047   -35.53082     7.87868     0.86649    -1.16321
  in kB     -22.98015   -25.18253   -25.23961     5.59669     0.61552    -0.82630
  external pressure =      -24.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.84 kB
  Total+kin.    -5.749      -6.472      -5.294       5.986       2.345       0.807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.81122746 eV

  energy  without entropy=    -1438.76322281  energy(sigma->0) =    -1438.79522591
 
 d Force =-0.1894588E+00[-0.320E+00,-0.589E-01]  d Energy =-0.1896234E+00 0.165E-03
 d Force =-0.2980108E+01[-0.491E+01,-0.105E+01]  d Ewald  =-0.2980437E+01 0.329E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1338


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.811227  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.412540 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5352: real time    0.6795
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4653.14       4568.48

    ORTHCH:  cpu time    0.2523: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3387: real time   15.7305


--------------------------------------- Iteration   1367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0876
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7087: real time    3.7092
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8887

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2026799E+00  (-0.6293397E-02)
 number of electron     895.9999583 magnetization 
 augmentation part      199.5871263 magnetization 

  free energy =  -0.143860851702E+04  energy without entropy=  -0.143856594969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0734
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6251: real time    3.6256
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0617
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7583: real time    3.7953

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9408773E-02  (-0.1016418E-01)
 number of electron     895.9999583 magnetization 
 augmentation part      199.5840662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.1613  2.1613  1.8720  1.8720  1.5689  1.3704  1.3704  1.1523  1.1523  0.9428
  0.9428  0.8847  0.8847  0.7460  0.7460  0.5545  0.5545  0.6447  0.6447  0.6651
  0.4512  0.4512  0.4086  0.4086  0.4537  0.4537  0.3019  0.3156  0.3156  0.5032
  0.5032  0.3435  0.4172  0.4172  0.4068  0.4068  0.4384

  free energy =  -0.143861792579E+04  energy without entropy=  -0.143857548608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0846
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4048: real time    3.4053
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5360: real time    3.5869

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4547411E-03  (-0.5614035E-03)
 number of electron     895.9999583 magnetization 
 augmentation part      199.5846624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1728  2.1728  1.9085  1.9085  1.5822  1.3317  1.3317  1.1802  1.1802  0.9726
  0.9726  0.8955  0.8955  0.7774  0.7774  0.6687  0.6687  0.5552  0.5552  0.6401
  0.4508  0.4508  0.5062  0.5062  0.4127  0.4127  0.2566  0.4316  0.4316  0.3967
  0.3967  0.3264  0.3264  0.3441  0.4369  0.3739  0.3841  0.4183

  free energy =  -0.143861838053E+04  energy without entropy=  -0.143857580081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1367(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0810
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2403: real time    2.2410
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3106: real time    2.3489

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3248767E-04  (-0.5995871E-04)
 number of electron     895.9999583 magnetization 
 augmentation part      199.5846624 magnetization 

  free energy =  -0.143861841302E+04  energy without entropy=  -0.143857591809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5654: real time    0.5655
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0169
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17446.73753-17006.26560-16994.68970  -232.83014  -290.06457  -170.78974
  Hartree  2285.57640  2752.45198  2740.21568  -192.30799  -281.61935  -125.03336
  E(xc)   -3990.67287 -3987.65900 -3987.91315     0.07202     0.24057    -0.92711
  Local    2866.93630  1949.59539  1951.09922   428.75937   572.73657   293.02045
  n-local -2671.08687 -2671.08687 -2671.08687     0.00000     0.00000     0.00000
  augment  1409.72322  1409.72322  1409.72322     0.00000     0.00000     0.00000
  Kinetic 10489.93557 10494.11673 10493.29786     4.16100    -0.94140     2.98318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.95725   -34.75563   -34.98523     7.85425     0.35182    -0.74659
  in kB     -22.70110   -24.68895   -24.85204     5.57933     0.24992    -0.53035
  external pressure =      -24.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.45 kB
  Total+kin.    -5.452      -5.945      -4.961       5.675       2.178       1.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.61841302 eV

  energy  without entropy=    -1438.57591809  energy(sigma->0) =    -1438.60424804
 
 d Force =-0.1927975E+00[-0.323E+00,-0.623E-01]  d Energy =-0.1928144E+00 0.169E-04
 d Force =-0.2528572E+01[-0.447E+01,-0.585E+00]  d Ewald  =-0.2528755E+01 0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1436


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.618413  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.219726 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5343: real time    0.6384
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4652.86       4566.52

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4142: real time   15.8336


--------------------------------------- Iteration   1368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0680
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6951: real time    3.6954
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8317: real time    3.8572

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2054843E+00  (-0.6464604E-02)
 number of electron     895.9999628 magnetization 
 augmentation part      199.5909158 magnetization 

  free energy =  -0.143841289626E+04  energy without entropy=  -0.143837904740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0756
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6205: real time    3.6209
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7529: real time    3.7907

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9519646E-02  (-0.1018841E-01)
 number of electron     895.9999628 magnetization 
 augmentation part      199.5888402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2393  2.0581  1.8749  1.8749  1.4556  1.2953  1.2953  1.1811  0.9979  0.9979
  0.8845  0.8845  0.8717  0.8717  0.5969  0.5969  0.6346  0.4783  0.4783  0.4149
  0.4149  0.5153  0.5153  0.4162  0.4162  0.4418  0.4418  0.3031  0.3031  0.2978
  0.4176  0.3374  0.3857  0.3691  0.3691

  free energy =  -0.143842241591E+04  energy without entropy=  -0.143838848730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0778
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4371: real time    3.4375
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5658: real time    3.6086

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4660276E-03  (-0.5439449E-03)
 number of electron     895.9999628 magnetization 
 augmentation part      199.5904343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2489  2.0689  1.8854  1.8854  1.6505  1.2231  1.2231  1.0709  1.0709  1.0021
  0.9647  0.9647  0.8203  0.7976  0.7976  0.5784  0.5784  0.5507  0.5507  0.4614
  0.4614  0.5175  0.2888  0.2888  0.4096  0.4096  0.2926  0.3651  0.3651  0.4416
  0.4416  0.3472  0.3817  0.3817  0.3845  0.4061

  free energy =  -0.143842288194E+04  energy without entropy=  -0.143838899943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1368(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0867
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2955: real time    2.2957
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3583: real time    2.4096

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3677612E-04  (-0.6011775E-04)
 number of electron     895.9999628 magnetization 
 augmentation part      199.5904343 magnetization 

  free energy =  -0.143842291871E+04  energy without entropy=  -0.143838903197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0367
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0029
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17441.16065-16993.37863-17011.04846  -232.14002  -304.80245  -168.23646
  Hartree  2288.22528  2762.60091  2729.32887  -191.14767  -290.41528  -125.20595
  E(xc)   -3990.83268 -3987.73114 -3988.08745    -0.08388     0.16591    -0.92312
  Local    2859.53116  1926.90219  1978.34567   427.69011   595.67521   290.98053
  n-local -2671.10552 -2671.10552 -2671.10552     0.00000     0.00000     0.00000
  augment  1409.68751  1409.68751  1409.68751     0.00000     0.00000     0.00000
  Kinetic 10489.76969 10494.64482 10494.12142     3.38668    -0.61374     3.09175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.51669   -34.01134   -34.38943     7.70522     0.00966    -0.29325
  in kB     -22.38814   -24.16023   -24.42882     5.47346     0.00686    -0.20831
  external pressure =      -23.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.03 kB
  Total+kin.    -5.106      -5.395      -4.593       5.276       2.108       1.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.42291871 eV

  energy  without entropy=    -1438.38903197  energy(sigma->0) =    -1438.41162313
 
 d Force =-0.1954464E+00[-0.326E+00,-0.646E-01]  d Energy =-0.1954943E+00 0.479E-04
 d Force =-0.2104853E+01[-0.406E+01,-0.146E+00]  d Ewald  =-0.2104857E+01 0.384E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1265


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.422919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.024231 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5443: real time    0.6232
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.39 KBytes
  max/ min on nodes  :       4652.44       4570.17

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4608: real time   15.8432


--------------------------------------- Iteration   1369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0875
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7819: real time    3.7822
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9129: real time    3.9597

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2097527E+00  (-0.6622609E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5976651 magnetization 

  free energy =  -0.143821312925E+04  energy without entropy=  -0.143818936173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0793
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6264: real time    3.6267
       DOS:  cpu time    0.0019: real time    1.3613
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7670: real time    5.1594

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1048875E-01  (-0.1121814E-01)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5956421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.1971  2.0990  1.8774  1.8774  1.7080  1.2728  1.2728  1.1079  1.1079  1.1258
  0.9970  0.9970  0.7213  0.7213  0.7896  0.7896  0.8238  0.5947  0.5947  0.4496
  0.4496  0.4187  0.4187  0.5225  0.5225  0.2897  0.2897  0.4406  0.4406  0.3086
  0.3086  0.4131  0.4131  0.4132  0.4132  0.3812  0.3812  0.3473

  free energy =  -0.143822361800E+04  energy without entropy=  -0.143820012269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1514
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3937: real time    3.3940
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5213: real time    3.6394

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4773378E-03  (-0.6274047E-03)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5965983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.2007  2.1061  1.8757  1.8757  1.7197  1.2871  1.2871  1.1101  1.1101  1.1392
  0.9929  0.9929  0.7874  0.7874  0.7929  0.7929  0.8130  0.5692  0.5692  0.4730
  0.4730  0.4313  0.4313  0.5139  0.5139  0.4959  0.4959  0.2698  0.2698  0.3991
  0.3991  0.3511  0.3511  0.3206  0.3412  0.3412  0.4083  0.4083  0.4132

  free energy =  -0.143822409534E+04  energy without entropy=  -0.143820043259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1369(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0771
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    2.3003: real time    2.3005
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3739: real time    2.4056

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3035433E-04  (-0.6933350E-04)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5965983 magnetization 

  free energy =  -0.143822412569E+04  energy without entropy=  -0.143820051047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17435.35284-16980.92361-17027.58463  -230.92007  -319.68409  -165.33512
  Hartree  2291.29780  2772.30151  2717.99491  -189.83302  -299.39280  -125.28386
  E(xc)   -3990.99617 -3987.80931 -3988.27129    -0.23272     0.04723    -0.91294
  Local    2851.46283  1905.05606  2006.20904   425.91028   618.97660   288.58255
  n-local -2671.08804 -2671.08804 -2671.08804     0.00000     0.00000     0.00000
  augment  1409.67516  1409.67516  1409.67516     0.00000     0.00000     0.00000
  Kinetic 10489.67551 10495.21264 10494.95034     2.57105    -0.10538     3.08991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.95723   -33.20708   -33.74599     7.49551    -0.15844     0.14054
  in kB     -21.99072   -23.58892   -23.97174     5.32450    -0.11255     0.09983
  external pressure =      -23.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.56 kB
  Total+kin.    -4.660      -4.817      -4.194       4.840       2.131       1.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.22412569 eV

  energy  without entropy=    -1438.20051047  energy(sigma->0) =    -1438.21625395
 
 d Force =-0.1986245E+00[-0.330E+00,-0.668E-01]  d Energy =-0.1987930E+00 0.169E-03
 d Force =-0.1727536E+01[-0.371E+01, 0.252E+00]  d Ewald  =-0.1727288E+01-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.224126  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.825438 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5433: real time    0.6128
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4648.22       4572.14

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5671: real time   17.3104


--------------------------------------- Iteration   1370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0774
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7401: real time    3.7404
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.9087

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2143602E+00  (-0.6572561E-02)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6067217 magnetization 

  free energy =  -0.143800973510E+04  energy without entropy=  -0.143799644240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0752
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6226: real time    3.6229
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7515: real time    3.7936

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1044762E-01  (-0.1109297E-01)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6032068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.0971  2.0971  1.9073  1.7448  1.7448  1.3067  1.3067  1.0894  1.0894  0.9827
  0.9827  0.8637  0.8637  0.7359  0.7359  0.7074  0.7074  0.4175  0.4175  0.5327
  0.5327  0.4123  0.4123  0.5433  0.3129  0.3129  0.2909  0.3951  0.3951  0.3248
  0.4471  0.4471  0.3648  0.3648  0.4100  0.4100

  free energy =  -0.143802018272E+04  energy without entropy=  -0.143800672715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0893
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5027: real time    3.5031
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6316: real time    3.6884

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5039424E-03  (-0.6227780E-03)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6038247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.2067  1.9249  1.9249  1.7598  1.7598  1.2999  1.2999  1.1316  1.1316  1.0012
  1.0012  0.9238  0.9238  0.7382  0.7382  0.6596  0.6596  0.4374  0.4374  0.5405
  0.5405  0.5486  0.5486  0.4488  0.4488  0.3135  0.3135  0.3590  0.3590  0.4099
  0.4099  0.4116  0.4116  0.3636  0.3636  0.3189  0.3222

  free energy =  -0.143802068666E+04  energy without entropy=  -0.143800717089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1370(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0822
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2867: real time    2.2869
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3503: real time    2.3953

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5095369E-04  (-0.7030042E-04)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6038247 magnetization 

  free energy =  -0.143802073761E+04  energy without entropy=  -0.143800729682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5601: real time    0.5606
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0630: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17429.33166-16968.99305-17044.12435  -229.11628  -334.69152  -162.18172
  Hartree  2294.49829  2781.22386  2706.54369  -187.95744  -308.69855  -125.30373
  E(xc)   -3991.16247 -3987.89390 -3988.46300    -0.37040    -0.11884    -0.88953
  Local    2843.00615  1884.47118  2034.16398   422.95602   642.78124   285.98896
  n-local -2671.09237 -2671.09237 -2671.09237     0.00000     0.00000     0.00000
  augment  1409.68826  1409.68826  1409.68826     0.00000     0.00000     0.00000
  Kinetic 10489.65185 10495.83687 10495.81734     1.71929     0.57478     2.95363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.37344   -32.39063   -33.09793     7.23117    -0.15289     0.56761
  in kB     -21.57602   -23.00895   -23.51139     5.13672    -0.10861     0.40321
  external pressure =      -22.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.07 kB
  Total+kin.    -4.181      -4.243      -3.794       4.376       2.242       1.827


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.02073761 eV

  energy  without entropy=    -1438.00729682  energy(sigma->0) =    -1438.01625735
 
 d Force =-0.2032147E+00[-0.336E+00,-0.703E-01]  d Energy =-0.2033881E+00 0.173E-03
 d Force =-0.1412745E+01[-0.342E+01, 0.593E+00]  d Ewald  =-0.1412266E+01-0.479E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1439


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.020738  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.622050 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5358: real time    0.6685
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4643.58       4572.00

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6114: real time   16.0874


--------------------------------------- Iteration   1371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.1480
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7587: real time    3.7591
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8885: real time    3.9984

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2202701E+00  (-0.6892459E-02)
 number of electron     895.9999603 magnetization 
 augmentation part      199.6131577 magnetization 

  free energy =  -0.143780041657E+04  energy without entropy=  -0.143779515838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0726
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6475: real time    3.6481
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0604
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7778: real time    3.8171

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1051155E-01  (-0.1108216E-01)
 number of electron     895.9999603 magnetization 
 augmentation part      199.6123182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1718  2.0297  2.0297  1.6989  1.6989  1.2980  1.2980  0.9418  0.9418  1.1217
  1.1217  1.0410  1.0410  1.1404  0.8935  0.5859  0.5859  0.6317  0.6317  0.5372
  0.5372  0.5584  0.4366  0.4366  0.3567  0.3567  0.3277  0.3277  0.3095  0.4106
  0.4106  0.4477  0.4477  0.4049  0.4049  0.4112  0.4112  0.3376  0.3660

  free energy =  -0.143781092812E+04  energy without entropy=  -0.143780584247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0798
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4212: real time    3.4215
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0613
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5522: real time    3.5983

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4655645E-03  (-0.6201669E-03)
 number of electron     895.9999603 magnetization 
 augmentation part      199.6123358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.1601  2.1601  1.9863  1.6573  1.3540  1.3540  1.1086  1.1086  1.1086  1.1086
  0.9108  0.9108  0.8207  0.8207  0.5912  0.5912  0.5750  0.5750  0.5320  0.5320
  0.3686  0.3686  0.4205  0.4205  0.2837  0.4805  0.4805  0.4251  0.4251  0.3431
  0.3431  0.3394  0.4497  0.3853  0.3853

  free energy =  -0.143781139368E+04  energy without entropy=  -0.143780621502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1371(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0841
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2884: real time    2.2886
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3533: real time    2.4005

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2987580E-04  (-0.7587404E-04)
 number of electron     895.9999603 magnetization 
 augmentation part      199.6123358 magnetization 

  free energy =  -0.143781142356E+04  energy without entropy=  -0.143780632169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0642: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17423.11291-16957.67236-17060.48863  -226.68400  -349.81178  -158.87968
  Hartree  2298.42445  2789.73097  2695.05956  -185.55891  -318.29246  -125.43676
  E(xc)   -3991.34085 -3987.98216 -3988.66370    -0.49363    -0.32636    -0.85736
  Local    2833.65834  1865.03352  2062.08277   418.77766   667.07051   283.42638
  n-local -2671.11844 -2671.11844 -2671.11844     0.00000     0.00000     0.00000
  augment  1409.73291  1409.73291  1409.73291     0.00000     0.00000     0.00000
  Kinetic 10489.71998 10496.43988 10496.70305     0.85146     1.38548     2.69786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.66800   -31.46715   -32.32396     6.89259     0.02540     0.95044
  in kB     -21.07491   -22.35295   -22.96159     4.89621     0.01804     0.67515
  external pressure =      -22.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.50 kB
  Total+kin.    -3.599      -3.608      -3.307       3.874       2.436       2.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.81142356 eV

  energy  without entropy=    -1437.80632169  energy(sigma->0) =    -1437.80972293
 
 d Force =-0.2093974E+00[-0.343E+00,-0.755E-01]  d Energy =-0.2093141E+00-0.834E-04
 d Force =-0.1175546E+01[-0.321E+01, 0.860E+00]  d Ewald  =-0.1174834E+01-0.712E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.811424  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.412736 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5245: real time    0.6018
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4643.58       4570.88

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5151: real time   15.9528


--------------------------------------- Iteration   1372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1015
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7479: real time    3.7486
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8791: real time    3.9424

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2279250E+00  (-0.8245542E-02)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6235529 magnetization 

  free energy =  -0.143758346866E+04  energy without entropy=  -0.143758383676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0781
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6148: real time    3.6152
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7492: real time    3.7886

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1075955E-01  (-0.1151933E-01)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6192083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.1877  2.1877  1.9728  1.4841  1.4841  1.3920  1.3920  0.9821  0.9821  1.0526
  1.0526  0.9838  0.9838  0.7729  0.7453  0.7453  0.6489  0.6489  0.4646  0.4646
  0.5494  0.5494  0.4786  0.4786  0.3559  0.3559  0.4364  0.4364  0.2851  0.4727
  0.3394  0.3522  0.3522  0.3864  0.3864  0.4340  0.4340

  free energy =  -0.143759422821E+04  energy without entropy=  -0.143759473286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0753
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4771: real time    3.4774
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6232: real time    3.6486

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5305727E-03  (-0.6764480E-03)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6198825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.2325  2.2325  1.9701  1.6322  1.6322  1.3888  1.3888  1.0575  1.0575  1.0688
  1.0688  0.9151  0.9151  0.8185  0.8185  0.7712  0.6219  0.6219  0.4395  0.4395
  0.5611  0.5611  0.5528  0.5528  0.4588  0.4588  0.3633  0.3633  0.2840  0.4918
  0.3488  0.3488  0.3315  0.3508  0.4262  0.4262  0.4125  0.4019

  free energy =  -0.143759475879E+04  energy without entropy=  -0.143759516408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1372(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5787: real time    2.5790
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    2.7166: real time    2.7364

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.3726591E-04  (-0.1105215E-03)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6190143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  2.2933  2.2933  1.9729  1.8306  1.4530  1.3967  1.3967  1.2377  1.2377  1.0452
  1.0452  0.9150  0.9150  0.8310  0.8310  0.7928  0.6662  0.6662  0.5539  0.5539
  0.5568  0.5568  0.4467  0.4467  0.5467  0.3663  0.3663  0.2916  0.4441  0.4441
  0.3235  0.3623  0.3623  0.3452  0.4213  0.4213  0.4285  0.4285  0.3861

  free energy =  -0.143759479605E+04  energy without entropy=  -0.143759541009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1372(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.0181: real time    2.0184
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0877: real time    2.1162

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.1949380E-04  (-0.2831368E-04)
 number of electron     895.9999572 magnetization 
 augmentation part      199.6190143 magnetization 

  free energy =  -0.143759477656E+04  energy without entropy=  -0.143759523983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5567: real time    0.5574
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.71219-16947.04084-17076.49502  -223.58945  -365.03509  -155.53755
  Hartree  2302.75218  2797.89037  2683.05545  -182.70743  -328.32691  -125.59640
  E(xc)   -3991.54366 -3988.09803 -3988.89663    -0.59111    -0.57673    -0.81155
  Local    2823.64880  1846.54373  2090.12757   413.46090   691.99294   280.93673
  n-local -2671.13513 -2671.13513 -2671.13513     0.00000     0.00000     0.00000
  augment  1409.72748  1409.72748  1409.72748     0.00000     0.00000     0.00000
  Kinetic 10489.84478 10497.05033 10497.67522    -0.04113     2.28624     2.28883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.04923   -30.69356   -31.57254     6.53178     0.34045     1.28004
  in kB     -20.63536   -21.80342   -22.42781     4.63990     0.24184     0.90929
  external pressure =      -21.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.00 kB
  Total+kin.    -3.062      -3.095      -2.840       3.377       2.684       2.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.59477656 eV

  energy  without entropy=    -1437.59523983  energy(sigma->0) =    -1437.59493098
 
 d Force =-0.2169899E+00[-0.352E+00,-0.822E-01]  d Energy =-0.2166470E+00-0.343E-03
 d Force =-0.1027055E+01[-0.310E+01, 0.104E+01]  d Ewald  =-0.1026093E+01-0.962E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1643


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.594777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.196089 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5294: real time    0.6428
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4642.03       4573.41

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   18.0014: real time   18.4699


--------------------------------------- Iteration   1373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1258
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7830: real time    3.7833
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9080: real time    3.9978

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2378367E+00  (-0.8806413E-02)
 number of electron     895.9999580 magnetization 
 augmentation part      199.6288823 magnetization 

  free energy =  -0.143735695933E+04  energy without entropy=  -0.143736039556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0939
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6440: real time    3.6444
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7982: real time    3.8328

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1157913E-01  (-0.1240838E-01)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6284069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.3896  2.1851  1.8227  1.5460  1.5361  1.5361  1.4694  1.4694  0.9494  0.9494
  0.9852  0.9602  0.9602  0.5727  0.5727  0.6605  0.6605  0.5361  0.5361  0.6000
  0.6000  0.4808  0.4808  0.3320  0.3320  0.4947  0.4635  0.4635  0.2828  0.3202
  0.3202  0.4384  0.4066  0.4066  0.3580  0.3712

  free energy =  -0.143736853846E+04  energy without entropy=  -0.143737144987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0670: real time    0.1146
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4107: real time    3.4113
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0087: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time    3.5752: real time    3.6336

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4847408E-03  (-0.7386568E-03)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6275956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.4202  2.2012  1.8007  1.5483  1.5483  1.5003  1.5003  1.2392  1.0246  1.0246
  1.0538  0.9929  0.9929  0.5571  0.5571  0.6701  0.6701  0.5409  0.5409  0.5774
  0.5774  0.3456  0.3456  0.5509  0.4887  0.4887  0.2665  0.3143  0.3143  0.4004
  0.4004  0.4957  0.4466  0.3588  0.3946  0.3946  0.3822

  free energy =  -0.143736902320E+04  energy without entropy=  -0.143737223099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1373(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.1000
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.3075: real time    2.3078
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3852: real time    2.4272

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4412651E-04  (-0.8199930E-04)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6275956 magnetization 

  free energy =  -0.143736906732E+04  energy without entropy=  -0.143737220264E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17410.14730-16937.16393-17091.95844  -219.81301  -380.35389  -152.26486
  Hartree  2307.72882  2805.40937  2671.54139  -179.18366  -338.81174  -125.90683
  E(xc)   -3991.76726 -3988.23160 -3989.14544    -0.66303    -0.86098    -0.75735
  Local    2812.82824  1829.53724  2117.25222   406.74227   717.63323   278.69446
  n-local -2671.19128 -2671.19128 -2671.19128     0.00000     0.00000     0.00000
  augment  1409.70986  1409.70986  1409.70986     0.00000     0.00000     0.00000
  Kinetic 10490.08584 10497.66387 10498.72754    -0.97450     3.20251     1.75198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.38455   -29.89794   -30.69563     6.10807     0.80914     1.51740
  in kB     -20.16320   -21.23825   -21.80489     4.33892     0.57478     1.07790
  external pressure =      -21.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.45 kB
  Total+kin.    -2.477      -2.580      -2.285       2.860       2.998       2.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.36906732 eV

  energy  without entropy=    -1437.37220264  energy(sigma->0) =    -1437.37011243
 
 d Force =-0.2259673E+00[-0.362E+00,-0.904E-01]  d Energy =-0.2257092E+00-0.258E-03
 d Force =-0.9795468E+00[-0.309E+01, 0.113E+01]  d Ewald  =-0.9783960E+00-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.369067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.970380 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5204: real time    0.6172
    FEWALD:  cpu time    0.0078: real time    0.0083

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4641.19       4574.39

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5858: real time   16.0115


--------------------------------------- Iteration   1374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0743
    SETDIJ:  cpu time    0.0241: real time    0.0241
     EDDAV:  cpu time    3.7553: real time    3.7557
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8837: real time    3.9208

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2485955E+00  (-0.8040801E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.6378084 magnetization 

  free energy =  -0.143712042770E+04  energy without entropy=  -0.143712338765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0640
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6406: real time    3.6411
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0637: real time    0.0638
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7839: real time    3.8038

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1154516E-01  (-0.1218488E-01)
 number of electron     895.9999717 magnetization 
 augmentation part      199.6355170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.4396  2.1068  1.7968  1.5644  1.5644  1.5056  1.5056  1.1572  1.1572  1.1104
  1.1104  1.0750  1.0750  0.7285  0.7285  0.5025  0.5025  0.5923  0.5923  0.6536
  0.6536  0.4797  0.4797  0.5143  0.5143  0.5343  0.3343  0.3343  0.2721  0.3104
  0.3104  0.4895  0.4784  0.3964  0.3964  0.3381  0.4046  0.3966  0.3711

  free energy =  -0.143713197286E+04  energy without entropy=  -0.143713495390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4457: real time    3.4461
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5843: real time    3.6064

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4799137E-03  (-0.6581638E-03)
 number of electron     895.9999717 magnetization 
 augmentation part      199.6366840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.4733  2.1365  1.6910  1.5308  1.5308  1.4394  1.4394  1.1749  1.1749  0.7800
  0.7800  0.9443  0.8243  0.8243  0.8245  0.5784  0.5784  0.5027  0.5027  0.5402
  0.5402  0.5201  0.3986  0.3986  0.2784  0.3040  0.3040  0.3515  0.3515  0.3192
  0.4505  0.4505  0.3743  0.4079  0.4079

  free energy =  -0.143713245277E+04  energy without entropy=  -0.143713560369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1374(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0798
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.3189: real time    2.3191
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3938: real time    2.4236

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3290483E-04  (-0.7339444E-04)
 number of electron     895.9999717 magnetization 
 augmentation part      199.6366840 magnetization 

  free energy =  -0.143713248568E+04  energy without entropy=  -0.143713554229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5537: real time    0.5547
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.44011-16928.09574-17106.69551  -215.34813  -395.75930  -149.17057
  Hartree  2312.86953  2812.11821  2660.31235  -175.16591  -349.56988  -126.13469
  E(xc)   -3992.00243 -3988.37407 -3989.40750    -0.70550    -1.16187    -0.69518
  Local    2801.70748  1814.22434  2143.44741   398.78146   743.81894   276.56737
  n-local -2671.34592 -2671.34592 -2671.34592     0.00000     0.00000     0.00000
  augment  1409.71950  1409.71950  1409.71950     0.00000     0.00000     0.00000
  Kinetic 10490.47148 10498.32700 10499.92860    -1.92865     4.03540     1.08393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.65194   -29.05816   -29.67254     5.63326     1.36329     1.65085
  in kB     -19.64278   -20.64170   -21.07813     4.00163     0.96843     1.17270
  external pressure =      -20.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.84 kB
  Total+kin.    -1.828      -2.049      -1.628       2.336       3.327       2.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.13248568 eV

  energy  without entropy=    -1437.13554229  energy(sigma->0) =    -1437.13350455
 
 d Force =-0.2365727E+00[-0.373E+00,-0.998E-01]  d Energy =-0.2365816E+00 0.897E-05
 d Force =-0.1039640E+01[-0.319E+01, 0.111E+01]  d Ewald  =-0.1038338E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.132486  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.733798 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5201: real time    0.6216
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4638.66       4576.50

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5722: real time   15.9053


--------------------------------------- Iteration   1375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.7662: real time    3.7666
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8963: real time    3.9211

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2604700E+00  (-0.6972399E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6501360 magnetization 

  free energy =  -0.143687198273E+04  energy without entropy=  -0.143687337815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0964
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6088: real time    3.6092
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.8021

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1098142E-01  (-0.1159545E-01)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6458276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.4958  2.1151  1.8207  1.5358  1.5358  1.4230  1.3564  1.3564  0.9624  0.9624
  1.0141  1.0141  0.9568  0.8217  0.8217  0.5846  0.5846  0.6073  0.6073  0.5305
  0.5305  0.4596  0.4596  0.5227  0.2640  0.3142  0.3142  0.3280  0.3280  0.4359
  0.4359  0.3863  0.3863  0.4082  0.4082  0.3896  0.3896

  free energy =  -0.143688296415E+04  energy without entropy=  -0.143688440658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0629
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3387: real time    3.3391
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4774: real time    3.4976

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5029236E-03  (-0.6448324E-03)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6464625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.4636  2.0480  2.0480  1.5804  1.5804  1.3712  1.3712  1.3545  0.9715  0.9715
  1.0090  1.0090  0.8595  0.8595  0.8486  0.7194  0.7194  0.5781  0.5781  0.5398
  0.5398  0.4574  0.4574  0.5147  0.4399  0.4399  0.2932  0.2932  0.2719  0.4404
  0.4404  0.3438  0.3438  0.4299  0.3423  0.3423  0.3849  0.3849

  free energy =  -0.143688346707E+04  energy without entropy=  -0.143688486680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1375(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0830
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3379: real time    2.3382
       DOS:  cpu time    0.0020: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    2.4247: real time    2.4506

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4530350E-04  (-0.7481642E-04)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6464625 magnetization 

  free energy =  -0.143688351238E+04  energy without entropy=  -0.143688493689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17396.61983-16919.88203-17120.52617  -210.20417  -411.23833  -146.36105
  Hartree  2318.45656  2818.27756  2649.28828  -170.55609  -360.48124  -126.60720
  E(xc)   -3992.25927 -3988.53890 -3989.69304    -0.71721    -1.47494    -0.62026
  Local    2790.01288  1800.37029  2168.61243   389.49848   770.39930   275.00405
  n-local -2671.60137 -2671.60137 -2671.60137     0.00000     0.00000     0.00000
  augment  1409.73276  1409.73276  1409.73276     0.00000     0.00000     0.00000
  Kinetic 10490.97540 10499.04827 10501.26083    -2.89063     4.73783     0.27522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.93435   -28.22491   -28.55776     5.13038     1.94262     1.69077
  in kB     -19.13304   -20.04980   -20.28624     3.64440     1.37996     1.20105
  external pressure =      -19.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.21 kB
  Total+kin.    -1.176      -1.539      -0.905       1.824       3.630       2.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.88351238 eV

  energy  without entropy=    -1436.88493689  energy(sigma->0) =    -1436.88398722
 
 d Force =-0.2488530E+00[-0.387E+00,-0.111E+00]  d Energy =-0.2489733E+00 0.120E-03
 d Force =-0.1204641E+01[-0.339E+01, 0.981E+00]  d Ewald  =-0.1203256E+01-0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1223


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0155

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.883512  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.484825 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5125: real time    0.6123
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4633.88       4580.44

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4717: real time   15.8544


--------------------------------------- Iteration   1376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0653
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7278: real time    3.7283
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.8865

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2743356E+00  (-0.7349786E-02)
 number of electron     896.0000251 magnetization 
 augmentation part      199.6598103 magnetization 

  free energy =  -0.143660913143E+04  energy without entropy=  -0.143660798107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0713
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    3.6243: real time    3.6247
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.7920

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1132014E-01  (-0.1194391E-01)
 number of electron     896.0000251 magnetization 
 augmentation part      199.6562335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.3744  2.1830  1.8740  1.7489  1.7489  1.3490  1.3490  1.0980  1.0980  0.8124
  0.8124  0.7671  0.7671  0.6980  0.6980  0.6137  0.6137  0.6074  0.6074  0.6005
  0.4348  0.4348  0.5109  0.5109  0.2675  0.2906  0.2906  0.3941  0.3941  0.3145
  0.3691  0.3691  0.4175  0.4175  0.3706

  free energy =  -0.143662045157E+04  energy without entropy=  -0.143661935997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0702
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3389: real time    3.3393
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4820: real time    3.5044

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5169445E-03  (-0.6463151E-03)
 number of electron     896.0000251 magnetization 
 augmentation part      199.6575183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.3576  2.1905  1.9036  1.8053  1.8053  1.3574  1.3574  1.1174  1.1174  0.8072
  0.8072  0.8522  0.8522  0.6945  0.6945  0.6049  0.6049  0.4586  0.4586  0.6121
  0.6121  0.5606  0.5606  0.2653  0.2905  0.2905  0.3968  0.3968  0.4584  0.4584
  0.3236  0.3784  0.3784  0.3802  0.3873  0.4141

  free energy =  -0.143662096852E+04  energy without entropy=  -0.143661959545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1376(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0738
    SETDIJ:  cpu time    0.0242: real time    0.0252
     EDDAV:  cpu time    2.4069: real time    2.4073
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4706: real time    2.5089

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4391227E-04  (-0.8089768E-04)
 number of electron     896.0000251 magnetization 
 augmentation part      199.6575183 magnetization 

  free energy =  -0.143662101243E+04  energy without entropy=  -0.143661978090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0644: real time    0.0653
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17389.72068-16912.55556-17133.28325  -204.40617  -426.77081  -143.93819
  Hartree  2324.36794  2823.63746  2639.05235  -165.43343  -371.74992  -127.07814
  E(xc)   -3992.53510 -3988.72829 -3989.99569    -0.69676    -1.79899    -0.53845
  Local    2777.88076  1788.23934  2192.01941   378.94746   797.56294   273.81058
  n-local -2671.95608 -2671.95608 -2671.95608     0.00000     0.00000     0.00000
  augment  1409.73658  1409.73658  1409.73658     0.00000     0.00000     0.00000
  Kinetic 10491.64914 10499.90204 10502.70664    -3.85008     5.27163    -0.65548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.20892   -27.35599   -27.35151     4.56103     2.51485     1.60032
  in kB     -18.61772   -19.43255   -19.42937     3.23996     1.78644     1.13680
  external pressure =      -19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.55 kB
  Total+kin.    -0.507      -1.018      -0.114       1.301       3.887       2.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62101243 eV

  energy  without entropy=    -1436.61978090  energy(sigma->0) =    -1436.62060192
 
 d Force =-0.2624936E+00[-0.401E+00,-0.124E+00]  d Energy =-0.2624999E+00 0.631E-05
 d Force =-0.1469736E+01[-0.369E+01, 0.753E+00]  d Ewald  =-0.1468337E+01-0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0940


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.621012  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.222325 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5261: real time    0.6064
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4633.59       4581.42

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5041: real time   15.7883


--------------------------------------- Iteration   1377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0895
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7874: real time    3.7883
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9690

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2889409E+00  (-0.7301738E-02)
 number of electron     896.0000482 magnetization 
 augmentation part      199.6710273 magnetization 

  free energy =  -0.143633202762E+04  energy without entropy=  -0.143632774648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0910
    SETDIJ:  cpu time    0.0244: real time    0.0255
     EDDAV:  cpu time    3.6190: real time    3.6194
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0623: real time    0.0625
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.8081

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1133990E-01  (-0.1204694E-01)
 number of electron     896.0000482 magnetization 
 augmentation part      199.6681640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.3477  2.1709  1.8985  1.8442  1.8442  1.4733  1.4733  1.0419  1.0419  0.7969
  0.7969  0.8289  0.8289  0.8364  0.8364  0.7854  0.6641  0.6641  0.4389  0.4389
  0.6450  0.5569  0.5569  0.2823  0.2823  0.3072  0.3072  0.4215  0.4215  0.3531
  0.3777  0.3777  0.4755  0.4755  0.4169  0.4169  0.4154  0.4675

  free energy =  -0.143634336752E+04  energy without entropy=  -0.143633922426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0607
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3169: real time    3.3172
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4573: real time    3.4748

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5083737E-03  (-0.6494986E-03)
 number of electron     896.0000482 magnetization 
 augmentation part      199.6682562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.3349  2.0786  2.0786  1.8325  1.8325  1.4775  1.4775  1.0563  1.0563  0.8813
  0.8813  0.8926  0.8926  0.7959  0.7959  0.7862  0.6378  0.6378  0.5715  0.5715
  0.4300  0.4300  0.6243  0.6243  0.2801  0.2857  0.2857  0.3861  0.3861  0.5166
  0.4566  0.4566  0.3162  0.3525  0.3833  0.3833  0.4500  0.4167  0.4167

  free energy =  -0.143634387590E+04  energy without entropy=  -0.143633982398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1377(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0612
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3504: real time    2.3507
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4203: real time    2.4390

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5029755E-04  (-0.8024416E-04)
 number of electron     896.0000482 magnetization 
 augmentation part      199.6682562 magnetization 

  free energy =  -0.143634392619E+04  energy without entropy=  -0.143633984850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17382.78384-16906.14061-17144.81345  -197.99450  -442.32410  -141.99768
  Hartree  2330.87121  2828.42808  2629.37704  -159.79932  -383.07102  -128.00773
  E(xc)   -3992.83495 -3988.94797 -3990.32175    -0.64523    -2.11904    -0.45211
  Local    2765.12401  1777.69770  2213.78628   367.14410   825.01651   273.55157
  n-local -2672.48124 -2672.48124 -2672.48124     0.00000     0.00000     0.00000
  augment  1409.71645  1409.71645  1409.71645     0.00000     0.00000     0.00000
  Kinetic 10492.47654 10500.91639 10504.20463    -4.75326     5.59577    -1.68309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.54331   -26.44268   -26.16352     3.95179     3.09811     1.41095
  in kB     -18.14490   -18.78378   -18.58547     2.80719     2.20077     1.00228
  external pressure =      -18.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.11 kB
  Total+kin.     0.130      -0.482       0.668       0.789       4.111       1.966


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.34392619 eV

  energy  without entropy=    -1436.33984850  energy(sigma->0) =    -1436.34256696
 
 d Force =-0.2772258E+00[-0.417E+00,-0.137E+00]  d Energy =-0.2770862E+00-0.140E-03
 d Force =-0.1822702E+01[-0.408E+01, 0.434E+00]  d Ewald  =-0.1821356E+01-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.343926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.945239 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5285: real time    0.6434
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4635.42       4579.59

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5123: real time   15.8532


--------------------------------------- Iteration   1378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0654
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7827: real time    3.7830
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9089: real time    3.9386

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3024911E+00  (-0.6874032E-02)
 number of electron     896.0000651 magnetization 
 augmentation part      199.6824517 magnetization 

  free energy =  -0.143604138483E+04  energy without entropy=  -0.143603481227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6467: real time    3.6470
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8170

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1030450E-01  (-0.1101391E-01)
 number of electron     896.0000651 magnetization 
 augmentation part      199.6815182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.3271  2.0775  1.8956  1.7548  1.6858  1.6858  1.4254  1.1216  1.1216  1.0362
  0.8714  0.8714  0.7433  0.7433  0.8145  0.6995  0.4443  0.4443  0.5512  0.5512
  0.5516  0.5516  0.5140  0.4066  0.4066  0.3971  0.3971  0.2808  0.2808  0.2888
  0.3151  0.4698  0.4516  0.4119  0.4119  0.3700

  free energy =  -0.143605168933E+04  energy without entropy=  -0.143604504334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0694
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3552: real time    3.3555
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4882: real time    3.5194

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4354449E-03  (-0.6213678E-03)
 number of electron     896.0000651 magnetization 
 augmentation part      199.6808920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.3291  2.0327  1.8781  1.8781  1.5918  1.5918  1.6002  1.1126  1.1126  0.9916
  0.7755  0.7755  0.8857  0.8857  0.8407  0.4856  0.4856  0.6336  0.6239  0.6239
  0.5498  0.5498  0.3880  0.3880  0.2824  0.2824  0.2873  0.5275  0.3928  0.3928
  0.3363  0.3653  0.3653  0.4099  0.4337  0.4337  0.4262

  free energy =  -0.143605212477E+04  energy without entropy=  -0.143604562331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1378(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0604
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2851: real time    2.2853
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3542: real time    2.3738

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4000726E-04  (-0.7510904E-04)
 number of electron     896.0000651 magnetization 
 augmentation part      199.6808920 magnetization 

  free energy =  -0.143605216478E+04  energy without entropy=  -0.143604567092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17375.85412-16900.65508-17154.98393  -191.02537  -457.85191  -140.62805
  Hartree  2337.22726  2832.68310  2620.72130  -153.46368  -394.78217  -129.22860
  E(xc)   -3993.15328 -3989.20015 -3990.66917    -0.56994    -2.43968    -0.35622
  Local    2752.57693  1768.69295  2233.29998   353.93834   852.98922   274.14781
  n-local -2673.15437 -2673.15437 -2673.15437     0.00000     0.00000     0.00000
  augment  1409.66843  1409.66843  1409.66843     0.00000     0.00000     0.00000
  Kinetic 10493.47492 10502.15192 10505.73302    -5.58104     5.73961    -2.78299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.84569   -25.44469   -25.01623     3.29831     3.65508     1.15195
  in kB     -17.64934   -18.07484   -17.77048     2.34298     2.59642     0.81830
  external pressure =      -17.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.78 kB
  Total+kin.     0.797       0.101       1.427       0.285       4.281       1.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05216478 eV

  energy  without entropy=    -1436.04567092  energy(sigma->0) =    -1436.05000016
 
 d Force =-0.2918032E+00[-0.432E+00,-0.152E+00]  d Energy =-0.2917614E+00-0.418E-04
 d Force =-0.2246273E+01[-0.453E+01, 0.404E-01]  d Ewald  =-0.2245036E+01-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.052165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.653477 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5322: real time    0.6340
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4633.59       4579.03

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4876: real time   15.8154


--------------------------------------- Iteration   1379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0802
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7763: real time    3.7766
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9037: real time    3.9462

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3176355E+00  (-0.7685509E-02)
 number of electron     896.0000731 magnetization 
 augmentation part      199.6982995 magnetization 

  free energy =  -0.143573448929E+04  energy without entropy=  -0.143572628206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0859
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6317: real time    3.6320
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7644: real time    3.8122

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1089296E-01  (-0.1173651E-01)
 number of electron     896.0000731 magnetization 
 augmentation part      199.6947130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.3429  2.0381  1.9003  1.9003  1.6949  1.5179  1.5179  1.1333  1.1333  1.1142
  0.8729  0.8729  0.8938  0.7639  0.7639  0.6073  0.6073  0.7194  0.7194  0.4194
  0.4194  0.6384  0.5294  0.5294  0.2692  0.2816  0.2816  0.3996  0.3996  0.4919
  0.4919  0.3581  0.3581  0.3232  0.4257  0.4257  0.3486  0.4083  0.4425

  free energy =  -0.143574538225E+04  energy without entropy=  -0.143573704140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0613: real time    0.1081
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4138: real time    3.4141
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5691: real time    3.6169

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4615899E-03  (-0.6357882E-03)
 number of electron     896.0000731 magnetization 
 augmentation part      199.6952464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.3610  1.9461  1.9461  1.8841  1.8841  1.3653  1.3653  1.1566  1.1566  0.8502
  0.8502  0.7156  0.7156  0.7945  0.7945  0.4548  0.4548  0.6397  0.6397  0.4977
  0.4977  0.5213  0.5213  0.4032  0.4032  0.2783  0.2783  0.2806  0.4672  0.4273
  0.3474  0.3474  0.3688  0.3688  0.3607

  free energy =  -0.143574584384E+04  energy without entropy=  -0.143573747428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1379(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0624
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3051: real time    2.3053
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3771: real time    2.3958

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5009060E-04  (-0.7214323E-04)
 number of electron     896.0000731 magnetization 
 augmentation part      199.6952464 magnetization 

  free energy =  -0.143574589393E+04  energy without entropy=  -0.143573756718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.97917-16896.11188-17163.68635  -183.57045  -473.29342  -139.90834
  Hartree  2344.15962  2835.80227  2612.78346  -146.62799  -406.33233  -130.69449
  E(xc)   -3993.48311 -3989.48178 -3991.02493    -0.47719    -2.74908    -0.25718
  Local    2739.53790  1761.86070  2250.82243   339.50843   880.82678   275.61214
  n-local -2674.06337 -2674.06337 -2674.06337     0.00000     0.00000     0.00000
  augment  1409.63406  1409.63406  1409.63406     0.00000     0.00000     0.00000
  Kinetic 10494.68329 10503.65218 10507.25751    -6.26837     5.66632    -3.91771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.14225   -24.33930   -23.90867     2.56443     4.11826     0.83441
  in kB     -17.14965   -17.28962   -16.98372     1.82166     2.92544     0.59273
  external pressure =      -17.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      1.46 kB
  Total+kin.     1.474       0.747       2.167      -0.233       4.354       1.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74589393 eV

  energy  without entropy=    -1435.73756718  energy(sigma->0) =    -1435.74311834
 
 d Force =-0.3059254E+00[-0.447E+00,-0.164E+00]  d Energy =-0.3062709E+00 0.345E-03
 d Force =-0.2716506E+01[-0.503E+01,-0.406E+00]  d Ewald  =-0.2715464E+01-0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1187


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.745894  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.347207 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5278: real time    0.6276
    FEWALD:  cpu time    0.0088: real time    0.0094

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4631.77       4582.41

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5637: real time   15.9180


--------------------------------------- Iteration   1380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0668
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7708: real time    3.7712
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8970: real time    3.9277

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3314946E+00  (-0.8769493E-02)
 number of electron     896.0000685 magnetization 
 augmentation part      199.7114696 magnetization 

  free energy =  -0.143541434926E+04  energy without entropy=  -0.143540495749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6633: real time    3.6636
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8288

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1214292E-01  (-0.1287184E-01)
 number of electron     896.0000685 magnetization 
 augmentation part      199.7108008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.3656  1.9983  1.9445  1.9445  1.7867  1.3204  1.3204  1.1882  1.1882  1.0057
  1.0057  0.7584  0.7584  0.8376  0.7808  0.7808  0.6315  0.6315  0.4640  0.4640
  0.5190  0.5190  0.2708  0.2708  0.5160  0.4155  0.4155  0.4838  0.4838  0.2918
  0.3413  0.3413  0.3570  0.3570  0.3900  0.3900  0.4278

  free energy =  -0.143542649219E+04  energy without entropy=  -0.143541718362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0713
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3919: real time    3.3922
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5205: real time    3.5568

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5285461E-03  (-0.6808276E-03)
 number of electron     896.0000685 magnetization 
 augmentation part      199.7111679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.3593  2.1084  1.9459  1.9459  1.5749  1.3096  1.3096  1.3309  1.2029  0.9891
  0.9891  0.9019  0.9019  0.7797  0.7797  0.6732  0.6732  0.6511  0.6511  0.4803
  0.4803  0.4834  0.4834  0.5103  0.5103  0.4180  0.4180  0.2686  0.2824  0.2824
  0.4492  0.3369  0.3369  0.4079  0.3890  0.3890  0.3535  0.3535

  free energy =  -0.143542702073E+04  energy without entropy=  -0.143541787358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1380(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0782
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3147: real time    2.3149
       DOS:  cpu time    0.0021: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.3914: real time    2.4234

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6048116E-04  (-0.7689314E-04)
 number of electron     896.0000685 magnetization 
 augmentation part      199.7111679 magnetization 

  free energy =  -0.143542708121E+04  energy without entropy=  -0.143541789491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0658: real time    0.0661
    FORHAR:  cpu time    0.0405: real time    0.0414
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.20785-16892.52282-17170.84326  -175.71552  -488.56708  -139.90786
  Hartree  2351.25282  2838.36186  2605.80344  -139.20382  -417.91417  -132.51199
  E(xc)   -3993.81798 -3989.79111 -3991.39257    -0.36899    -3.04720    -0.15222
  Local    2726.54076  1756.66809  2266.08724   323.88329   908.63583   278.10449
  n-local -2675.14303 -2675.14303 -2675.14303     0.00000     0.00000     0.00000
  augment  1409.61295  1409.61295  1409.61295     0.00000     0.00000     0.00000
  Kinetic 10496.05890 10505.41057 10508.73791    -6.78757     5.42861    -5.05727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.33491   -23.03497   -22.76880     1.80739     4.53599     0.47515
  in kB     -16.57614   -16.36308   -16.17400     1.28390     3.22218     0.33753
  external pressure =      -16.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      2.23 kB
  Total+kin.     2.226       1.523       2.939      -0.726       4.368       1.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.42708121 eV

  energy  without entropy=    -1435.41789491  energy(sigma->0) =    -1435.42401911
 
 d Force =-0.3186274E+00[-0.460E+00,-0.177E+00]  d Energy =-0.3188127E+00 0.185E-03
 d Force =-0.3204615E+01[-0.553E+01,-0.879E+00]  d Ewald  =-0.3203789E+01-0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.427081  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.028394 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5403: real time    0.7814
    FEWALD:  cpu time    0.0085: real time    0.0090

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4630.64       4583.81

    ORTHCH:  cpu time    0.2554: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5736: real time   16.0434


--------------------------------------- Iteration   1381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0850
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8070: real time    3.8073
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9343: real time    3.9823

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3411356E+00  (-0.7780498E-02)
 number of electron     896.0000563 magnetization 
 augmentation part      199.7300588 magnetization 

  free energy =  -0.143508588512E+04  energy without entropy=  -0.143507726455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6506: real time    3.6510
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8173

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1196716E-01  (-0.1265110E-01)
 number of electron     896.0000564 magnetization 
 augmentation part      199.7268321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.2107  2.2107  1.7066  1.7066  1.4878  1.4878  1.3912  1.1334  1.1334  0.8959
  0.8959  1.0340  0.7787  0.7787  0.7122  0.7122  0.6579  0.6579  0.5539  0.5539
  0.4206  0.4206  0.4862  0.4862  0.2717  0.2717  0.4339  0.4339  0.2890  0.3957
  0.3957  0.3814  0.3406  0.3406  0.3407

  free energy =  -0.143509785228E+04  energy without entropy=  -0.143508937298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0740
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3207: real time    3.3210
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4601: real time    3.4883

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.5377277E-03  (-0.6502148E-03)
 number of electron     896.0000563 magnetization 
 augmentation part      199.7272734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.2149  2.2149  1.7071  1.7071  1.5066  1.5066  1.4288  1.1929  1.1929  0.8759
  0.8759  1.0368  0.8063  0.8063  0.7080  0.7080  0.7169  0.7169  0.5967  0.5967
  0.4333  0.4333  0.4022  0.4022  0.2863  0.2863  0.2852  0.2989  0.3333  0.3333
  0.4062  0.4062  0.4575  0.4575  0.3914  0.3914

  free energy =  -0.143509839001E+04  energy without entropy=  -0.143508991587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1381(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3577: real time    2.3579
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4258: real time    2.4562

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5185754E-04  (-0.7744104E-04)
 number of electron     896.0000563 magnetization 
 augmentation part      199.7272734 magnetization 

  free energy =  -0.143509844186E+04  energy without entropy=  -0.143509008286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.58790-16889.89823-17176.40982  -167.55947  -503.57232  -140.68431
  Hartree  2358.78018  2840.16440  2599.99889  -131.49310  -429.41390  -134.83858
  E(xc)   -3994.15977 -3990.13383 -3991.77179    -0.24865    -3.33255    -0.04610
  Local    2713.28734  1753.29217  2278.77307   307.44214   936.17886   281.86176
  n-local -2676.40527 -2676.40527 -2676.40527     0.00000     0.00000     0.00000
  augment  1409.55775  1409.55775  1409.55775     0.00000     0.00000     0.00000
  Kinetic 10497.60297 10507.40581 10510.11125    -7.11887     5.04744    -6.15200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.55618   -21.64868   -21.77740     1.02205     4.90752     0.14077
  in kB     -16.02297   -15.37832   -15.46976     0.72602     3.48610     0.10000
  external pressure =      -15.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      2.97 kB
  Total+kin.     2.955       2.350       3.618      -1.197       4.331       0.859


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.09844186 eV

  energy  without entropy=    -1435.09008286  energy(sigma->0) =    -1435.09565553
 
 d Force =-0.3286570E+00[-0.471E+00,-0.187E+00]  d Energy =-0.3286393E+00-0.177E-04
 d Force =-0.3678393E+01[-0.601E+01,-0.134E+01]  d Ewald  =-0.3677856E+01-0.537E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1223


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.098442  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.699754 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5281: real time    0.6597
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4628.25       4587.47

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5553: real time   15.9485


--------------------------------------- Iteration   1382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0749
    SETDIJ:  cpu time    0.0254: real time    0.0268
     EDDAV:  cpu time    3.8055: real time    3.8058
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9338: real time    3.9713

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3466838E+00  (-0.6649180E-02)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7447817 magnetization 

  free energy =  -0.143475170620E+04  energy without entropy=  -0.143474585530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0829
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6786: real time    3.6790
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8245: real time    3.8569

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1082435E-01  (-0.1148291E-01)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7437401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.2112  2.2112  1.7766  1.7206  1.7206  1.5557  1.5557  1.2111  1.1518  1.1518
  0.9153  0.9153  0.7622  0.7622  0.7453  0.7453  0.7185  0.7185  0.6143  0.6143
  0.6184  0.2587  0.2587  0.4607  0.4607  0.4625  0.4625  0.3997  0.3997  0.4087
  0.4087  0.2866  0.4658  0.3251  0.3625  0.3625  0.3929  0.3700

  free energy =  -0.143476253055E+04  energy without entropy=  -0.143475639994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0832
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3826: real time    3.3828
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5386: real time    3.5598

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4576765E-03  (-0.5903938E-03)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7427801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.1868  2.1868  1.7951  1.7951  1.6459  1.5263  1.5263  1.3338  1.3338  1.0389
  0.9760  0.9760  0.7450  0.7450  0.8179  0.8179  0.7069  0.7069  0.6081  0.6081
  0.6046  0.5163  0.5163  0.2451  0.2896  0.2896  0.4211  0.4211  0.3898  0.3898
  0.4505  0.4505  0.4269  0.4269  0.3645  0.3645  0.3906  0.3370  0.3470

  free energy =  -0.143476298823E+04  energy without entropy=  -0.143475710810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1382(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0794
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2988: real time    2.2991
       DOS:  cpu time    0.0020: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.3649: real time    2.4088

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3058802E-04  (-0.6781256E-04)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7427801 magnetization 

  free energy =  -0.143476301882E+04  energy without entropy=  -0.143475696819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5479: real time    0.5481
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.16187-16888.24877-17180.37967  -159.21490  -518.19040  -142.28272
  Hartree  2365.97297  2841.29018  2595.52622  -123.55144  -440.44892  -137.53007
  E(xc)   -3994.50757 -3990.50510 -3992.16350    -0.11956    -3.60134     0.05281
  Local    2700.54477  1751.53915  2288.57646   290.37071   962.86987   286.69207
  n-local -2677.82096 -2677.82096 -2677.82096     0.00000     0.00000     0.00000
  augment  1409.45268  1409.45268  1409.45268     0.00000     0.00000     0.00000
  Kinetic 10499.33356 10509.61040 10511.37457    -7.26065     4.56532    -7.14654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.81789   -20.31388   -21.06568     0.22416     5.19452    -0.21446
  in kB     -15.49852   -14.43013   -14.96418     0.15923     3.68997    -0.15234
  external pressure =      -14.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.63 kB
  Total+kin.     3.648       3.135       4.112      -1.636       4.221       0.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76301882 eV

  energy  without entropy=    -1434.75696819  energy(sigma->0) =    -1434.76100194
 
 d Force =-0.3355306E+00[-0.477E+00,-0.194E+00]  d Energy =-0.3354230E+00-0.108E-03
 d Force =-0.4105691E+01[-0.644E+01,-0.177E+01]  d Ewald  =-0.4105460E+01-0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.763019  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.364331 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5267: real time    0.5826
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4630.08       4587.75

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5923: real time   15.8873


--------------------------------------- Iteration   1383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0851
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7830: real time    3.7833
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9118: real time    3.9593

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3498363E+00  (-0.7181488E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7614582 magnetization 

  free energy =  -0.143441315194E+04  energy without entropy=  -0.143441140552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0757
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6421: real time    3.6425
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7739: real time    3.8110

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1132170E-01  (-0.1203011E-01)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7617500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8272
  2.3076  2.3076  1.8610  1.8610  1.6195  1.4642  1.4642  1.3219  1.0470  1.0470
  0.8057  0.8057  0.9278  0.7791  0.7791  0.7489  0.7489  0.4827  0.4827  0.5959
  0.4982  0.4982  0.3965  0.3965  0.2571  0.2706  0.3204  0.3204  0.4211  0.4211
  0.3658  0.3658  0.3927  0.4321  0.4823  0.4823

  free energy =  -0.143442447364E+04  energy without entropy=  -0.143442255229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0794
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3831: real time    3.3840
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5262: real time    3.5589

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5047207E-03  (-0.6414439E-03)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7600658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  2.3034  2.3034  1.8551  1.8551  1.6360  1.4798  1.4798  1.3598  1.0310  1.0310
  0.8308  0.8308  0.9264  0.7725  0.7725  0.7896  0.7896  0.6218  0.5117  0.5117
  0.5520  0.5520  0.4145  0.4145  0.3740  0.3740  0.2568  0.2737  0.3242  0.3242
  0.3355  0.3749  0.4442  0.4442  0.4063  0.4706  0.4483

  free energy =  -0.143442497836E+04  energy without entropy=  -0.143442314097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1383(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0752
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.3333: real time    2.3336
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4071: real time    2.4352

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4269180E-04  (-0.7191305E-04)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7600658 magnetization 

  free energy =  -0.143442502106E+04  energy without entropy=  -0.143442329385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5490: real time    0.5493
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.96981-16887.58680-17182.78379  -150.80164  -532.28383  -144.73425
  Hartree  2373.66249  2841.54773  2591.40297  -115.22657  -451.08245  -140.81428
  E(xc)   -3994.84678 -3990.89630 -3992.55913     0.01002    -3.84679     0.15207
  Local    2687.52320  1751.69071  2296.64058   272.57411   988.65782   292.93488
  n-local -2679.32187 -2679.32187 -2679.32187     0.00000     0.00000     0.00000
  augment  1409.33355  1409.33355  1409.33355     0.00000     0.00000     0.00000
  Kinetic 10501.16814 10511.96851 10512.54272    -7.18279     4.00450    -8.04728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.08255   -18.89594   -20.37645    -0.62688     5.44926    -0.50887
  in kB     -14.97616   -13.42289   -14.47458    -0.44531     3.87092    -0.36148
  external pressure =      -14.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      4.30 kB
  Total+kin.     4.327       3.980       4.605      -2.075       4.085       0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.42502106 eV

  energy  without entropy=    -1434.42329385  energy(sigma->0) =    -1434.42444532
 
 d Force =-0.3380697E+00[-0.480E+00,-0.196E+00]  d Energy =-0.3379978E+00-0.719E-04
 d Force =-0.4449947E+01[-0.677E+01,-0.213E+01]  d Ewald  =-0.4450031E+01 0.838E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1420


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.425021  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.026334 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5321: real time    0.7430
    FEWALD:  cpu time    0.0085: real time    0.0090

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4630.22       4585.22

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5683: real time   16.0745


--------------------------------------- Iteration   1384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0654
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7437: real time    3.7440
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8698: real time    3.8996

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3477134E+00  (-0.7028471E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7797757 magnetization 

  free energy =  -0.143407726500E+04  energy without entropy=  -0.143408096581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0926
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5894: real time    3.5899
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7303: real time    3.7782

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1139820E-01  (-0.1204467E-01)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7759801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  2.2864  2.2864  1.9224  1.9224  1.6665  1.4496  1.4496  1.4229  1.0657  1.0657
  0.9770  0.9770  0.9368  0.7191  0.7191  0.7756  0.7756  0.7598  0.7598  0.5996
  0.4767  0.4767  0.5397  0.5397  0.3796  0.3796  0.4422  0.4422  0.2851  0.2851
  0.2962  0.3364  0.3364  0.3533  0.3533  0.4276  0.4276  0.4047  0.4047

  free energy =  -0.143408866320E+04  energy without entropy=  -0.143409232463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0701
    SETDIJ:  cpu time    0.0255: real time    0.0269
     EDDAV:  cpu time    3.3657: real time    3.3661
       DOS:  cpu time    0.0017: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4941: real time    3.5316

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4860628E-03  (-0.6446005E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7778493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.1675  2.1675  2.0080  1.6527  1.6527  1.4567  1.1270  1.1270  1.0235  1.0235
  0.8883  0.8883  0.8101  0.8101  0.6747  0.6747  0.6980  0.6980  0.5561  0.5561
  0.4153  0.4153  0.4225  0.4225  0.2713  0.2954  0.2954  0.4255  0.4255  0.3963
  0.3963  0.3573  0.3573  0.3687  0.3687

  free energy =  -0.143408914926E+04  energy without entropy=  -0.143409273867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1384(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0692
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3272: real time    2.3275
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3972: real time    2.4239

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4666112E-04  (-0.7680884E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7778493 magnetization 

  free energy =  -0.143408919592E+04  energy without entropy=  -0.143409271750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5538: real time    0.5540
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.04297-16887.92737-17183.69055  -142.44494  -545.70211  -148.05349
  Hartree  2381.09792  2840.95638  2589.12457  -106.74261  -461.30378  -144.49049
  E(xc)   -3995.16792 -3991.29767 -3992.94541     0.13872    -4.07269     0.24140
  Local    2675.11731  1753.75340  2301.49310   254.45292  1013.26970   300.33218
  n-local -2680.90604 -2680.90604 -2680.90604     0.00000     0.00000     0.00000
  augment  1409.22229  1409.22229  1409.22229     0.00000     0.00000     0.00000
  Kinetic 10503.08849 10514.37579 10513.55250    -6.91810     3.43289    -8.78927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.22240   -17.45469   -19.78101    -1.51401     5.62400    -0.75967
  in kB     -14.36514   -12.39908   -14.05160    -1.07549     3.99506    -0.53964
  external pressure =      -13.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      4.99 kB
  Total+kin.     5.078       4.847       5.045      -2.506       3.896       0.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.08919592 eV

  energy  without entropy=    -1434.09271750  energy(sigma->0) =    -1434.09036978
 
 d Force =-0.3356593E+00[-0.477E+00,-0.194E+00]  d Energy =-0.3358251E+00 0.166E-03
 d Force =-0.4679183E+01[-0.698E+01,-0.237E+01]  d Ewald  =-0.4679593E+01 0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1342


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.089196  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.690509 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5228: real time    0.8407
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36882.98 KBytes
  max/ min on nodes  :       4629.52       4587.75

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4187: real time   15.9829


--------------------------------------- Iteration   1385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0709
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7370: real time    3.7379
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8679: real time    3.8987

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3393163E+00  (-0.5812265E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7972308 magnetization 

  free energy =  -0.143374983300E+04  energy without entropy=  -0.143375926336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0783
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6605: real time    3.6609
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8041: real time    3.8339

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1041659E-01  (-0.1106665E-01)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7931478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.2515  2.2515  2.0497  1.6714  1.6714  1.4985  1.1911  1.1911  1.0377  1.0377
  0.8429  0.8429  0.8858  0.8858  0.7018  0.7018  0.7303  0.7303  0.4490  0.4490
  0.5588  0.5588  0.5390  0.4111  0.4111  0.3022  0.3022  0.2716  0.4357  0.4357
  0.4158  0.4158  0.3152  0.3805  0.3805  0.3515  0.3515

  free energy =  -0.143376024960E+04  energy without entropy=  -0.143376979912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0756
    SETDIJ:  cpu time    0.0260: real time    0.0287
     EDDAV:  cpu time    3.2431: real time    3.2434
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.3708: real time    3.4316

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.4495528E-03  (-0.5635319E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7939813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2009  2.2009  2.0742  1.7215  1.7215  1.4756  1.2327  1.2327  1.0374  1.0374
  0.9061  0.9061  0.7823  0.7823  0.7699  0.7699  0.7015  0.7015  0.4816  0.4816
  0.5152  0.5152  0.5631  0.5631  0.4138  0.4138  0.2661  0.3066  0.3066  0.3024
  0.3418  0.4186  0.4186  0.3784  0.3784  0.3788  0.3788  0.4074

  free energy =  -0.143376069915E+04  energy without entropy=  -0.143377029152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1385(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.1040
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2831: real time    2.2834
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3619: real time    2.3988

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4471681E-04  (-0.6415801E-04)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7939813 magnetization 

  free energy =  -0.143376074387E+04  energy without entropy=  -0.143377036401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.40722-16889.28817-17183.20372  -134.27031  -558.28251  -152.23860
  Hartree  2388.70700  2839.39032  2587.23390   -98.21794  -470.75172  -148.74123
  E(xc)   -3995.46668 -3991.70804 -3993.32816     0.26403    -4.27179     0.32034
  Local    2662.74378  1757.76559  2304.56900   236.27064  1036.20003   309.10000
  n-local -2682.49036 -2682.49036 -2682.49036     0.00000     0.00000     0.00000
  augment  1409.08758  1409.08758  1409.08758     0.00000     0.00000     0.00000
  Kinetic 10505.02143 10516.79510 10514.46997    -6.46749     2.86839    -9.38380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43596   -16.07945   -19.29326    -2.42107     5.76240    -0.94329
  in kB     -13.80649   -11.42217   -13.70513    -1.71983     4.09336    -0.67008
  external pressure =      -12.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      5.62 kB
  Total+kin.     5.755       5.677       5.425      -2.919       3.695      -0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76074387 eV

  energy  without entropy=    -1433.77036401  energy(sigma->0) =    -1433.76395058
 
 d Force =-0.3282021E+00[-0.470E+00,-0.187E+00]  d Energy =-0.3284521E+00 0.250E-03
 d Force =-0.4760898E+01[-0.704E+01,-0.248E+01]  d Ewald  =-0.4761635E+01 0.736E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.760744  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.362056 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5221: real time    0.5814
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.67 KBytes
  max/ min on nodes  :       4628.39       4586.77

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3282: real time   15.6554


--------------------------------------- Iteration   1386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0263
     EDDAV:  cpu time    3.7682: real time    3.7686
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9243

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3260569E+00  (-0.6224419E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8116748 magnetization 

  free energy =  -0.143343464228E+04  energy without entropy=  -0.143344977767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0652
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6615: real time    3.6618
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0578: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7975: real time    3.8217

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1042907E-01  (-0.1101439E-01)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8102492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.0352  2.0352  1.9390  1.9390  1.4443  1.4443  1.1371  1.1371  0.9608  0.9608
  0.7887  0.7887  0.8291  0.8291  0.6309  0.6309  0.6999  0.6523  0.6523  0.4569
  0.4569  0.5267  0.5267  0.3461  0.3461  0.3803  0.3803  0.2827  0.3056  0.3056
  0.3635  0.3635  0.3911  0.3911  0.4241

  free energy =  -0.143344507135E+04  energy without entropy=  -0.143346025814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0826
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3029: real time    3.3032
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4320: real time    3.4791

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4460211E-03  (-0.5555237E-03)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8111466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.0490  2.0490  1.9385  1.9385  1.4768  1.4768  1.1632  1.1632  0.9878  0.9878
  0.8991  0.8441  0.8441  0.7513  0.7513  0.6356  0.6356  0.6079  0.6079  0.5495
  0.5495  0.4540  0.4540  0.3100  0.3100  0.2847  0.3846  0.3846  0.4311  0.4311
  0.3422  0.3422  0.3617  0.3617  0.4069  0.4069

  free energy =  -0.143344551737E+04  energy without entropy=  -0.143346054349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1386(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0748
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2827: real time    2.2829
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3621: real time    2.3852

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5452546E-04  (-0.6294861E-04)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8111466 magnetization 

  free energy =  -0.143344557190E+04  energy without entropy=  -0.143346067327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.07840-16891.69094-17181.46078  -126.40165  -569.85668  -157.26877
  Hartree  2396.17523  2836.90365  2586.38765   -89.92403  -479.35144  -153.41660
  E(xc)   -3995.73306 -3992.11110 -3993.69017     0.38993    -4.43915     0.38324
  Local    2650.78805  1763.75097  2305.35918   218.50440  1057.15500   319.02500
  n-local -2684.03197 -2684.03197 -2684.03197     0.00000     0.00000     0.00000
  augment  1408.96371  1408.96371  1408.96371     0.00000     0.00000     0.00000
  Kinetic 10506.95306 10519.12078 10515.23177    -5.89128     2.34068    -9.80252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.59486   -14.72639   -18.87209    -3.32264     5.84841    -1.07965
  in kB     -13.20901   -10.46101   -13.40594    -2.36026     4.15447    -0.76694
  external pressure =      -12.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      6.24 kB
  Total+kin.     6.445       6.508       5.770      -3.304       3.481      -0.345


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.44557190 eV

  energy  without entropy=    -1433.46067327  energy(sigma->0) =    -1433.45060569
 
 d Force =-0.3149663E+00[-0.456E+00,-0.174E+00]  d Energy =-0.3151720E+00 0.206E-03
 d Force =-0.4668160E+01[-0.691E+01,-0.242E+01]  d Ewald  =-0.4669180E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1531


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.445572  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.046884 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5342: real time    0.6276
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36881.58 KBytes
  max/ min on nodes  :       4625.72       4585.08

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4472: real time   15.8530


--------------------------------------- Iteration   1387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0932
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7216: real time    3.7219
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8502: real time    3.9052

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3057152E+00  (-0.6281442E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8278653 magnetization 

  free energy =  -0.143313980212E+04  energy without entropy=  -0.143315889696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0739
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6184: real time    3.6187
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7479: real time    3.7867

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9959325E-02  (-0.1051678E-01)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8264221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.0929  2.0929  1.9264  1.9264  1.6006  1.6006  1.1740  1.1740  1.0093  1.0093
  0.8549  0.8549  0.7347  0.7347  0.8547  0.8547  0.6167  0.6167  0.7074  0.6272
  0.6272  0.4596  0.4596  0.3313  0.3313  0.3853  0.3853  0.5113  0.2837  0.4566
  0.4566  0.3098  0.3685  0.3685  0.4090  0.4090  0.3453  0.3599

  free energy =  -0.143314976145E+04  energy without entropy=  -0.143316903290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3917: real time    3.3920
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5320: real time    3.5606

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4475573E-03  (-0.5296547E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8265415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.0930  2.0930  1.9219  1.9219  1.6021  1.6021  1.2487  1.2487  1.0184  1.0184
  0.8727  0.8727  0.7540  0.7540  0.7735  0.7735  0.7655  0.6290  0.6290  0.6746
  0.6746  0.5757  0.5757  0.4622  0.4622  0.3518  0.3518  0.3860  0.3860  0.2800
  0.2842  0.3267  0.3267  0.4531  0.4531  0.3877  0.3877  0.3713  0.4133

  free energy =  -0.143315020901E+04  energy without entropy=  -0.143316944110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1387(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0789
    SETDIJ:  cpu time    0.0254: real time    0.0302
     EDDAV:  cpu time    2.2623: real time    2.2630
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3277: real time    2.3752

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4242100E-04  (-0.5750552E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8265415 magnetization 

  free energy =  -0.143315025143E+04  energy without entropy=  -0.143316962317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.06311-16895.15723-17178.62734  -118.95622  -580.25560  -163.10470
  Hartree  2403.63214  2833.37623  2586.35090   -81.82015  -486.83490  -158.53867
  E(xc)   -3995.95692 -3992.49818 -3994.02562     0.51007    -4.56977     0.42938
  Local    2639.05829  1771.82383  2304.21056   201.23968  1075.68853   330.12092
  n-local -2685.50554 -2685.50554 -2685.50554     0.00000     0.00000     0.00000
  augment  1408.84128  1408.84128  1408.84128     0.00000     0.00000     0.00000
  Kinetic 10508.84619 10521.32821 10515.87940    -5.20237     1.87469   -10.07762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.77914   -13.42288   -18.50783    -4.22899     5.90295    -1.17069
  in kB     -12.62956    -9.53505   -13.14719    -3.00410     4.19321    -0.83161
  external pressure =      -11.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      6.83 kB
  Total+kin.     7.086       7.325       6.088      -3.672       3.277      -0.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.15025143 eV

  energy  without entropy=    -1433.16962317  energy(sigma->0) =    -1433.15670868
 
 d Force =-0.2950900E+00[-0.435E+00,-0.155E+00]  d Energy =-0.2953205E+00 0.230E-03
 d Force =-0.4381303E+01[-0.659E+01,-0.218E+01]  d Ewald  =-0.4382581E+01 0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.150251  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.751564 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5411: real time    0.6804
    FEWALD:  cpu time    0.0089: real time    0.0185

 real space projection operators:
  total allocation   :      36885.94 KBytes
  max/ min on nodes  :       4626.14       4582.27

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4323: real time   15.8636


--------------------------------------- Iteration   1388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0908
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.7634: real time    3.7638
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8960: real time    3.9451

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2788836E+00  (-0.6544539E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8422528 magnetization 

  free energy =  -0.143287132543E+04  energy without entropy=  -0.143289349963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0729
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6425: real time    3.6430
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7731: real time    3.8102

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1014062E-01  (-0.1078786E-01)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8411049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.1450  2.1450  1.7764  1.7764  1.7811  1.1971  1.1805  1.1805  1.0828  1.0828
  0.8779  0.8779  0.8441  0.8441  0.6483  0.6483  0.6103  0.5890  0.5890  0.4969
  0.4969  0.4560  0.4560  0.2473  0.2473  0.2618  0.5016  0.5016  0.3811  0.3811
  0.4498  0.3579  0.3579  0.4187  0.3573  0.3887

  free energy =  -0.143288146604E+04  energy without entropy=  -0.143290324470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0751
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3712: real time    3.3716
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5020: real time    3.5418

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4126154E-03  (-0.5496838E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8402417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1434  2.1434  1.8191  1.8191  1.7877  1.2544  1.2544  1.1043  1.0424  1.0424
  0.8929  0.8929  0.8498  0.8498  0.6541  0.6541  0.6084  0.5849  0.5849  0.5254
  0.5254  0.4641  0.4641  0.5125  0.5125  0.4058  0.4058  0.2306  0.2685  0.2685
  0.4521  0.3891  0.3891  0.3549  0.3549  0.3672  0.3950

  free energy =  -0.143288187866E+04  energy without entropy=  -0.143290393358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1388(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2897: real time    2.2900
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3529: real time    2.3852

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3757692E-04  (-0.5878253E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8402417 magnetization 

  free energy =  -0.143288191624E+04  energy without entropy=  -0.143290378148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.35948-16899.70800-17174.89249  -112.04027  -589.31704  -169.68685
  Hartree  2410.68050  2829.23405  2587.14505   -74.00848  -493.35116  -164.26132
  E(xc)   -3996.13906 -3992.87185 -3994.32999     0.62695    -4.66313     0.45395
  Local    2628.00038  1781.52262  2301.28924   184.75273  1091.74424   342.51259
  n-local -2686.82971 -2686.82971 -2686.82971     0.00000     0.00000     0.00000
  augment  1408.73048  1408.73048  1408.73048     0.00000     0.00000     0.00000
  Kinetic 10510.58240 10523.31728 10516.32673    -4.46734     1.49159   -10.20594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.96597   -12.23659   -18.19218    -5.13642     5.90450    -1.18758
  in kB     -12.05191    -8.69237   -12.92296    -3.64869     4.19431    -0.84360
  external pressure =      -11.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.39 kB
  Total+kin.     7.692       8.087       6.382      -4.027       3.077      -0.644


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88191624 eV

  energy  without entropy=    -1432.90378148  energy(sigma->0) =    -1432.88920465
 
 d Force =-0.2681838E+00[-0.407E+00,-0.130E+00]  d Energy =-0.2683352E+00 0.151E-03
 d Force =-0.3886708E+01[-0.605E+01,-0.172E+01]  d Ewald  =-0.3888183E+01 0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1395


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.881916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.483229 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5317: real time    0.6832
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36886.64 KBytes
  max/ min on nodes  :       4630.08       4580.30

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4910: real time   15.9395


--------------------------------------- Iteration   1389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0826
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7393: real time    3.7396
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time    3.9129

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2442268E+00  (-0.5794954E-02)
 number of electron     896.0000032 magnetization 
 augmentation part      199.8528054 magnetization 

  free energy =  -0.143263765189E+04  energy without entropy=  -0.143266020674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1000
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6518: real time    3.6521
       DOS:  cpu time    0.0021: real time    0.0046
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7823: real time    3.8559

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9643697E-02  (-0.1023043E-01)
 number of electron     896.0000032 magnetization 
 augmentation part      199.8499006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1497  2.1497  1.8503  1.8503  1.8293  1.3087  1.3087  1.0902  1.0902  0.9599
  0.9599  0.9487  0.9487  0.8693  0.6912  0.6912  0.6536  0.6536  0.6092  0.6092
  0.4460  0.4460  0.5304  0.5304  0.2482  0.2482  0.4269  0.4269  0.3038  0.3535
  0.3535  0.5057  0.3963  0.3963  0.4572  0.4398  0.3450  0.3972  0.3788

  free energy =  -0.143264729559E+04  energy without entropy=  -0.143267012853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0980
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3004: real time    3.3019
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4461: real time    3.4896

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3927904E-03  (-0.5264484E-03)
 number of electron     896.0000032 magnetization 
 augmentation part      199.8512110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0686  2.0686  1.9636  1.6052  1.6052  1.1193  1.1193  1.1360  1.1360  0.9595
  0.9595  0.6570  0.6570  0.7782  0.7782  0.7166  0.7166  0.4546  0.4546  0.4736
  0.4736  0.2656  0.2656  0.2713  0.5439  0.3656  0.3656  0.4255  0.4255  0.3345
  0.4539  0.4539  0.4471  0.3741  0.3903

  free energy =  -0.143264768838E+04  energy without entropy=  -0.143267053642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1389(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0761
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2715: real time    2.2717
       DOS:  cpu time    0.0018: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    2.3426: real time    2.3772

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4565452E-04  (-0.6019231E-04)
 number of electron     896.0000032 magnetization 
 augmentation part      199.8512110 magnetization 

  free energy =  -0.143264773404E+04  energy without entropy=  -0.143267057774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0635: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.95531-16905.35844-17170.46208  -105.74590  -596.89282  -176.93831
  Hartree  2417.71095  2823.63511  2588.37551   -66.61966  -498.63043  -170.34779
  E(xc)   -3996.27544 -3993.22869 -3994.60475     0.74019    -4.71477     0.45764
  Local    2617.04631  1793.61178  2297.03832   169.31518  1104.89712   355.91313
  n-local -2687.95658 -2687.95658 -2687.95658     0.00000     0.00000     0.00000
  augment  1408.59409  1408.59409  1408.59409     0.00000     0.00000     0.00000
  Kinetic 10512.14820 10525.07162 10516.60791    -3.70964     1.19420   -10.23828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.31926   -11.26259   -18.03906    -6.01983     5.85330    -1.15361
  in kB     -11.59252    -8.00047   -12.81419    -4.27623     4.15794    -0.81947
  external pressure =      -10.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      7.81 kB
  Total+kin.     8.144       8.731       6.569      -4.357       2.890      -0.759


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64773404 eV

  energy  without entropy=    -1432.67057774  energy(sigma->0) =    -1432.65534860
 
 d Force =-0.2338059E+00[-0.371E+00,-0.967E-01]  d Energy =-0.2341822E+00 0.376E-03
 d Force =-0.3182049E+01[-0.530E+01,-0.106E+01]  d Ewald  =-0.3183692E+01 0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1161


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.647734  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.249047 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5341: real time    0.6657
    FEWALD:  cpu time    0.0089: real time    0.0096

 real space projection operators:
  total allocation   :      36885.09 KBytes
  max/ min on nodes  :       4632.05       4574.95

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3811: real time   15.8218


--------------------------------------- Iteration   1390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.1085
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7441: real time    3.7444
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8765: real time    3.9435

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2013029E+00  (-0.5160041E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8601378 magnetization 

  free energy =  -0.143244638546E+04  energy without entropy=  -0.143246887876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.1058
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6412: real time    3.6416
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7921: real time    3.8409

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8860647E-02  (-0.9484872E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8585933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.0890  2.0187  2.0187  1.6104  1.6104  1.1689  1.1689  1.1421  1.1421  0.8864
  0.8864  0.9441  0.9441  0.7734  0.7734  0.6376  0.6376  0.6488  0.4869  0.4869
  0.5048  0.5048  0.4452  0.4452  0.2630  0.2630  0.2710  0.3682  0.3682  0.4654
  0.4527  0.4527  0.3468  0.3632  0.3632  0.3832  0.4211

  free energy =  -0.143245524610E+04  energy without entropy=  -0.143247766349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0846
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3651: real time    3.3654
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4961: real time    3.5440

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4059716E-03  (-0.4976828E-03)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8593289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1023  2.0023  2.0023  1.6298  1.6298  1.1470  1.1470  1.0132  1.0132  1.1099
  1.1099  0.9914  0.9914  0.7725  0.7725  0.6247  0.6247  0.6749  0.4949  0.4949
  0.5653  0.5653  0.4474  0.4474  0.3445  0.3445  0.2641  0.2641  0.3714  0.3714
  0.4593  0.4593  0.3075  0.3331  0.4297  0.3748  0.3748  0.3815

  free energy =  -0.143245565207E+04  energy without entropy=  -0.143247798425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1390(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0664
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1880: real time    2.1882
       DOS:  cpu time    0.0018: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.2563: real time    2.2833

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3324738E-04  (-0.5149602E-04)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8593289 magnetization 

  free energy =  -0.143245568532E+04  energy without entropy=  -0.143247788352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0085: real time    0.0085
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17307.82763-16912.11954-17165.55363  -100.14679  -602.85567  -184.76579
  Hartree  2424.30946  2817.33602  2590.00106   -59.85318  -502.30064  -176.83406
  E(xc)   -3996.35245 -3993.55413 -3994.83095     0.85008    -4.71680     0.44046
  Local    2606.64307  1807.39585  2291.74754   155.28109  1114.66881   370.25591
  n-local -2688.88882 -2688.88882 -2688.88882     0.00000     0.00000     0.00000
  augment  1408.46637  1408.46637  1408.46637     0.00000     0.00000     0.00000
  Kinetic 10513.48808 10526.59881 10516.69172    -2.99449     0.95082   -10.19784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.79339   -10.39691   -17.99819    -6.86329     5.74653    -1.10131
  in kB     -11.21897    -7.38553   -12.78516    -4.87540     4.08210    -0.78233
  external pressure =      -10.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      8.16 kB
  Total+kin.     8.473       9.336       6.680      -4.657       2.721      -0.882


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.45568532 eV

  energy  without entropy=    -1432.47788352  energy(sigma->0) =    -1432.46308472
 
 d Force =-0.1917886E+00[-0.327E+00,-0.566E-01]  d Energy =-0.1920487E+00 0.260E-03
 d Force =-0.2273311E+01[-0.435E+01,-0.197E+00]  d Ewald  =-0.2275009E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.455685  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.056998 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5292: real time    0.6239
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36884.53 KBytes
  max/ min on nodes  :       4628.95       4572.98

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.3636: real time   15.7599


--------------------------------------- Iteration   1391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1199
    SETDIJ:  cpu time    0.0253: real time    0.0268
     EDDAV:  cpu time    3.7286: real time    3.7290
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0612
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8553: real time    3.9420

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1516127E+00  (-0.4850644E-02)
 number of electron     895.9999572 magnetization 
 augmentation part      199.8676006 magnetization 

  free energy =  -0.143230403936E+04  energy without entropy=  -0.143232450716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0702
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6396: real time    3.6400
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7697: real time    3.8066

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8062033E-02  (-0.8636895E-02)
 number of electron     895.9999572 magnetization 
 augmentation part      199.8660410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.0115  2.0115  1.9916  1.5972  1.4007  1.4007  1.1214  1.1214  1.0500  1.0500
  0.8767  0.7252  0.7252  0.7395  0.7395  0.5211  0.5211  0.2135  0.4933  0.4933
  0.5477  0.5477  0.5223  0.5223  0.3783  0.3783  0.3632  0.3632  0.3206  0.3664
  0.3664  0.4097  0.4097  0.4162  0.3795

  free energy =  -0.143231210139E+04  energy without entropy=  -0.143233264807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4684: real time    3.4687
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5973: real time    3.6327

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3563513E-03  (-0.4716604E-03)
 number of electron     895.9999572 magnetization 
 augmentation part      199.8652163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.0043  2.0043  1.9944  1.5988  1.4247  1.4247  1.1194  1.1194  1.0689  1.0689
  0.7774  0.7774  0.9355  0.7512  0.7512  0.5630  0.5630  0.4742  0.4742  0.2142
  0.4888  0.4888  0.5462  0.5462  0.5183  0.3643  0.3643  0.4446  0.4446  0.3096
  0.4306  0.3502  0.3502  0.3909  0.3909  0.3715

  free energy =  -0.143231245774E+04  energy without entropy=  -0.143233315538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1391(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0891
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.1865: real time    2.1868
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2494: real time    2.3029

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3825224E-04  (-0.5211422E-04)
 number of electron     895.9999572 magnetization 
 augmentation part      199.8652163 magnetization 

  free energy =  -0.143231249599E+04  energy without entropy=  -0.143233309567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17303.94151-16919.99158-17160.38576   -95.29568  -607.10429  -193.06066
  Hartree  2430.73525  2809.81076  2591.72968   -53.70920  -504.76258  -183.57569
  E(xc)   -3996.36436 -3993.83802 -3995.00156     0.96097    -4.66821     0.40183
  Local    2596.45944  1823.33673  2285.87320   142.74528  1121.38365   385.31659
  n-local -2689.57734 -2689.57734 -2689.57734     0.00000     0.00000     0.00000
  augment  1408.36257  1408.36257  1408.36257     0.00000     0.00000     0.00000
  Kinetic 10514.58726 10527.87149 10516.60017    -2.36130     0.74538   -10.11808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.37016    -9.65687   -18.03052    -7.65994     5.59395    -1.03601
  in kB     -10.91832    -6.85984   -12.80813    -5.44130     3.97371    -0.73594
  external pressure =      -10.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      8.44 kB
  Total+kin.     8.691       9.892       6.742      -4.930       2.581      -1.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.31249599 eV

  energy  without entropy=    -1432.33309567  energy(sigma->0) =    -1432.31936255
 
 d Force =-0.1427598E+00[-0.276E+00,-0.911E-02]  d Energy =-0.1431893E+00 0.430E-03
 d Force =-0.1180172E+01[-0.322E+01, 0.855E+00]  d Ewald  =-0.1181859E+01 0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.312496  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.913809 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5348: real time    0.7752
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4625.86       4576.36

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.4287: real time   16.0069


--------------------------------------- Iteration   1392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6860: real time    3.6864
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0643
    MIXING:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8136: real time    3.8511

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9787633E-01  (-0.5643140E-02)
 number of electron     895.9999365 magnetization 
 augmentation part      199.8703811 magnetization 

  free energy =  -0.143221458141E+04  energy without entropy=  -0.143223216116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0805
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6144: real time    3.6148
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7483: real time    3.7903

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9144661E-02  (-0.9737093E-02)
 number of electron     895.9999365 magnetization 
 augmentation part      199.8672314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0435  1.9901  1.9901  1.7871  1.3548  1.3548  1.1462  1.1462  1.1680  1.1680
  0.8611  0.8611  0.8572  0.7902  0.7902  0.7416  0.7416  0.5331  0.5331  0.2156
  0.4917  0.4917  0.3093  0.3093  0.3618  0.3618  0.5374  0.5374  0.4590  0.4590
  0.5064  0.3239  0.4463  0.4463  0.3642  0.3893  0.4162  0.4162

  free energy =  -0.143222372607E+04  energy without entropy=  -0.143224160627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0630
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.3536: real time    3.3541
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4931: real time    3.5135

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3967224E-03  (-0.5491232E-03)
 number of electron     895.9999365 magnetization 
 augmentation part      199.8681248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0422  1.9810  1.9810  1.8471  1.4063  1.4063  1.1509  1.1509  1.1589  1.1589
  0.9146  0.9146  0.8660  0.8660  0.7896  0.7896  0.7859  0.5332  0.5332  0.2080
  0.4938  0.4938  0.3097  0.3097  0.3469  0.3469  0.4783  0.4783  0.5332  0.5332
  0.4825  0.4825  0.3462  0.3647  0.3647  0.4248  0.4248  0.4003  0.4003

  free energy =  -0.143222412280E+04  energy without entropy=  -0.143224181145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1392(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.3241: real time    2.3244
       DOS:  cpu time    0.0019: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.3936: real time    2.4255

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3222044E-04  (-0.6447259E-04)
 number of electron     895.9999365 magnetization 
 augmentation part      199.8681248 magnetization 

  free energy =  -0.143222415502E+04  energy without entropy=  -0.143224201218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.24967-16928.96410-17155.17254   -91.22116  -609.56888  -201.70178
  Hartree  2437.06716  2801.41878  2593.71962   -48.41556  -505.65769  -190.49042
  E(xc)   -3996.31375 -3994.08387 -3995.11877     1.07078    -4.56617     0.34402
  Local    2586.45675  1841.11537  2279.52277   132.04487  1124.62190   400.92396
  n-local -2690.07747 -2690.07747 -2690.07747     0.00000     0.00000     0.00000
  augment  1408.28507  1408.28507  1408.28507     0.00000     0.00000     0.00000
  Kinetic 10515.34170 10528.83953 10516.29173    -1.84053     0.53998   -10.01150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.12167    -9.09817   -18.18106    -8.36160     5.36914    -0.93573
  in kB     -10.74180    -6.46296   -12.91507    -5.93973     3.81401    -0.66470
  external pressure =      -10.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.61 kB
  Total+kin.     8.748      10.364       6.718      -5.149       2.454      -1.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.22415502 eV

  energy  without entropy=    -1432.24201218  energy(sigma->0) =    -1432.23010741
 
 d Force =-0.8797044E-01[-0.220E+00, 0.441E-01]  d Energy =-0.8834098E-01 0.371E-03
 d Force = 0.6932488E-01[-0.193E+01, 0.207E+01]  d Ewald  = 0.6772710E-01 0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.224155  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.825468 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5206: real time    0.6332
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4627.69       4575.38

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.3995: real time   15.7369


--------------------------------------- Iteration   1393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0673
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7136: real time    3.7139
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8454: real time    3.8717

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3848303E-01  (-0.4650109E-02)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8697530 magnetization 

  free energy =  -0.143218563977E+04  energy without entropy=  -0.143219938937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6511: real time    3.6514
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8102132E-02  (-0.8710019E-02)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8661970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.0254  2.0254  1.9798  1.9798  1.4381  1.4381  1.0806  1.0806  0.9158  0.9158
  0.9987  0.9987  0.7794  0.7794  0.5457  0.5457  0.6287  0.6287  0.1921  0.5289
  0.5289  0.5630  0.3052  0.3052  0.2909  0.4639  0.4639  0.3990  0.3990  0.5071
  0.4772  0.3537  0.4036  0.4036  0.3955  0.3955

  free energy =  -0.143219374190E+04  energy without entropy=  -0.143220746624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0774
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.3535: real time    3.3537
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4945: real time    3.5272

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3547843E-03  (-0.4539342E-03)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8673660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.0448  2.0448  2.0282  1.8424  1.5169  1.5169  1.0803  1.0803  1.0087  1.0087
  0.9267  0.9267  0.6411  0.6411  0.7821  0.7821  0.5623  0.5623  0.1922  0.6010
  0.6010  0.5234  0.5234  0.4484  0.4484  0.3071  0.3071  0.4786  0.4786  0.4115
  0.4115  0.3353  0.3353  0.3964  0.3964  0.3948  0.3948

  free energy =  -0.143219409668E+04  energy without entropy=  -0.143220771499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1393(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0868
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    2.1857: real time    2.1859
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2606: real time    2.3009

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3504552E-04  (-0.5048920E-04)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8673660 magnetization 

  free energy =  -0.143219413173E+04  energy without entropy=  -0.143220774783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0393: real time    0.0395
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.69184-16939.01318-17150.11558   -87.92968  -610.21351  -210.55981
  Hartree  2442.83367  2792.09238  2595.64808   -43.88019  -505.02843  -197.60777
  E(xc)   -3996.20270 -3994.27967 -3995.18676     1.18153    -4.41140     0.26918
  Local    2576.89251  1860.67402  2273.05883   123.12364  1124.39764   416.97116
  n-local -2690.35278 -2690.35278 -2690.35278     0.00000     0.00000     0.00000
  augment  1408.21289  1408.21289  1408.21289     0.00000     0.00000     0.00000
  Kinetic 10515.82288 10529.50818 10515.86138    -1.45892     0.29687    -9.90980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.11686    -8.78964   -18.50541    -8.96362     5.04117    -0.83704
  in kB     -10.73838    -6.24380   -13.14547    -6.36738     3.58104    -0.59460
  external pressure =      -10.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.62 kB
  Total+kin.     8.595      10.702       6.565      -5.316       2.317      -1.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.19413173 eV

  energy  without entropy=    -1432.20774783  energy(sigma->0) =    -1432.19867043
 
 d Force =-0.2958147E-01[-0.161E+00, 0.102E+00]  d Energy =-0.3002329E-01 0.442E-03
 d Force = 0.1436044E+01[-0.533E+00, 0.341E+01]  d Ewald  = 0.1434606E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.194132  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.795444 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5427: real time    0.6392
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4629.80       4579.17

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.3629: real time   15.6892


--------------------------------------- Iteration   1394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0752
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6791: real time    3.6794
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8089: real time    3.8439

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2042810E-01  (-0.4733739E-02)
 number of electron     895.9999328 magnetization 
 augmentation part      199.8675513 magnetization 

  free energy =  -0.143221452478E+04  energy without entropy=  -0.143222158780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0791
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6602: real time    3.6605
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8033: real time    3.8342

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8348260E-02  (-0.8956008E-02)
 number of electron     895.9999328 magnetization 
 augmentation part      199.8637957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.0517  2.0517  1.9688  1.9688  1.4274  1.3972  1.3972  1.2396  1.1129  1.1129
  0.9289  0.9289  0.8585  0.8585  0.7394  0.7394  0.5354  0.5354  0.6395  0.6395
  0.5369  0.5369  0.2007  0.5103  0.4460  0.4460  0.4638  0.4638  0.3188  0.3188
  0.4495  0.4495  0.3185  0.3330  0.4000  0.4000  0.3729  0.3729  0.4019

  free energy =  -0.143222287304E+04  energy without entropy=  -0.143223017627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0833
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3451: real time    3.3455
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4841: real time    3.5238

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3548646E-03  (-0.4698488E-03)
 number of electron     895.9999328 magnetization 
 augmentation part      199.8636783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.0690  2.0690  1.6026  1.6026  1.6213  1.4193  1.4193  1.1540  1.1540  1.1563
  0.8584  0.8584  0.7384  0.7384  0.5208  0.5208  0.6479  0.2315  0.5283  0.5283
  0.5311  0.4352  0.4352  0.4634  0.4634  0.4833  0.3041  0.3323  0.3323  0.4158
  0.4158  0.4024  0.4024  0.3881  0.3881

  free energy =  -0.143222322790E+04  energy without entropy=  -0.143223058400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1394(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0791
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2477: real time    2.2482
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3116: real time    2.3542

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3215318E-04  (-0.5527526E-04)
 number of electron     895.9999328 magnetization 
 augmentation part      199.8636783 magnetization 

  free energy =  -0.143222326006E+04  energy without entropy=  -0.143223060412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.19897-16950.10065-17145.39598   -85.40293  -609.03943  -219.50103
  Hartree  2448.53362  2781.77975  2597.37060   -40.14629  -502.95693  -204.75687
  E(xc)   -3996.03420 -3994.42663 -3995.20542     1.29191    -4.20409     0.17543
  Local    2567.29382  1882.14370  2266.89687   116.01655  1120.84753   433.12003
  n-local -2690.50315 -2690.50315 -2690.50315     0.00000     0.00000     0.00000
  augment  1408.14852  1408.14852  1408.14852     0.00000     0.00000     0.00000
  Kinetic 10516.01700 10529.85527 10515.33243    -1.22452    -0.01439    -9.80230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.37484    -8.73466   -18.98760    -9.46530     4.63269    -0.76474
  in kB     -10.92164    -6.20474   -13.48800    -6.72375     3.29087    -0.54324
  external pressure =      -10.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.47 kB
  Total+kin.     8.221      10.905       6.291      -5.437       2.183      -1.468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.22326006 eV

  energy  without entropy=    -1432.23060412  energy(sigma->0) =    -1432.22570808
 
 d Force = 0.2960024E-01[-0.102E+00, 0.161E+00]  d Energy = 0.2912833E-01 0.472E-03
 d Force = 0.2876264E+01[ 0.929E+00, 0.482E+01]  d Ewald  = 0.2875055E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1594


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.223260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.824573 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5469: real time    0.6222
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4624.88       4581.56

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3778: real time   15.7845


--------------------------------------- Iteration   1395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7280: real time    3.7284
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.8855

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7743709E-01  (-0.4889296E-02)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8621840 magnetization 

  free energy =  -0.143230066500E+04  energy without entropy=  -0.143229845824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0825
    SETDIJ:  cpu time    0.0251: real time    0.0265
     EDDAV:  cpu time    3.6524: real time    3.6528
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7977: real time    3.8315

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8470223E-02  (-0.9146234E-02)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8553804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.0062  2.0062  1.8564  1.6171  1.6171  1.3529  1.3529  1.2255  1.2255  1.2428
  0.8918  0.8918  0.7534  0.7534  0.6057  0.6057  0.6594  0.2125  0.4907  0.4907
  0.5657  0.5657  0.5151  0.5151  0.5125  0.4442  0.4442  0.3512  0.3512  0.3060
  0.3228  0.4113  0.4113  0.3678  0.4237  0.3967  0.3967

  free energy =  -0.143230913522E+04  energy without entropy=  -0.143230706366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0821
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4547: real time    3.4550
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6315

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3817283E-03  (-0.4948941E-03)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8584289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.0320  2.0320  1.8709  1.6693  1.6693  1.2905  1.2905  1.2628  1.2628  1.2315
  0.9463  0.9463  0.7581  0.7581  0.6055  0.6055  0.6832  0.5047  0.5047  0.5749
  0.5749  0.2100  0.5058  0.5058  0.5153  0.4452  0.4452  0.3839  0.3839  0.4566
  0.3785  0.3785  0.3081  0.3252  0.3663  0.3663  0.3936  0.3936

  free energy =  -0.143230951695E+04  energy without entropy=  -0.143230741025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1395(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0851
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1613: real time    2.1615
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2391: real time    2.2737

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2255450E-04  (-0.5027253E-04)
 number of electron     895.9999300 magnetization 
 augmentation part      199.8584289 magnetization 

  free energy =  -0.143230953950E+04  energy without entropy=  -0.143230747117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.68843-16962.17585-17141.16875   -83.60262  -606.08453  -228.38850
  Hartree  2453.92964  2770.73358  2598.89669   -37.33779  -499.36770  -211.68864
  E(xc)   -3995.80906 -3994.51707 -3995.16991     1.40027    -3.95326     0.07002
  Local    2557.83830  1905.20022  2261.15874   110.84344  1113.91035   448.99511
  n-local -2690.53178 -2690.53178 -2690.53178     0.00000     0.00000     0.00000
  augment  1408.12462  1408.12462  1408.12462     0.00000     0.00000     0.00000
  Kinetic 10515.99077 10529.88156 10514.74972    -1.13007    -0.39299    -9.69626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.77742    -8.91619   -19.57215    -9.82677     4.11187    -0.70828
  in kB     -11.20762    -6.33369   -13.90323    -6.98053     2.92090    -0.50313
  external pressure =      -10.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.21 kB
  Total+kin.     7.714      10.980       5.934      -5.489       2.024      -1.666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.30953950 eV

  energy  without entropy=    -1432.30747117  energy(sigma->0) =    -1432.30885006
 
 d Force = 0.8683854E-01[-0.451E-01, 0.219E+00]  d Energy = 0.8627944E-01 0.559E-03
 d Force = 0.4338041E+01[ 0.240E+01, 0.627E+01]  d Ewald  = 0.4337104E+01 0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1320


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.309540  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.910852 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.6281
    FEWALD:  cpu time    0.0078: real time    0.0084

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4621.08       4582.97

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.4337: real time   15.8137


--------------------------------------- Iteration   1396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7930: real time    3.7933
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9232: real time    3.9543

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1292479E+00  (-0.5645939E-02)
 number of electron     895.9999217 magnetization 
 augmentation part      199.8539491 magnetization 

  free energy =  -0.143243876488E+04  energy without entropy=  -0.143242334448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0941
    SETDIJ:  cpu time    0.0253: real time    0.0299
     EDDAV:  cpu time    3.6552: real time    3.6556
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8027: real time    3.8493

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9576104E-02  (-0.1016083E-01)
 number of electron     895.9999217 magnetization 
 augmentation part      199.8469324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1625  1.9221  1.9221  1.7470  1.4373  1.2550  1.0772  1.0772  1.0103  1.0103
  0.9521  0.9521  0.8260  0.8260  0.5485  0.5485  0.1619  0.6525  0.5787  0.5787
  0.5341  0.5341  0.5084  0.5084  0.4309  0.4309  0.3674  0.3674  0.3402  0.3402
  0.3164  0.3788  0.3788  0.3747  0.3967

  free energy =  -0.143244834098E+04  energy without entropy=  -0.143243289313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0786
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4345: real time    3.4348
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5799: real time    3.6088

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4450786E-03  (-0.5533245E-03)
 number of electron     895.9999217 magnetization 
 augmentation part      199.8496719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1657  1.9996  1.7659  1.7659  1.6494  1.2492  1.0877  1.0877  0.9992  0.9992
  1.0359  1.0359  0.8364  0.8364  0.5978  0.5978  0.1581  0.6640  0.6640  0.5063
  0.5063  0.5652  0.5652  0.4247  0.4247  0.4314  0.4314  0.3690  0.3690  0.3404
  0.3404  0.3230  0.3910  0.3816  0.3871  0.3871

  free energy =  -0.143244878606E+04  energy without entropy=  -0.143243360250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1396(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0938
    SETDIJ:  cpu time    0.0252: real time    0.0263
     EDDAV:  cpu time    2.2944: real time    2.2956
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3586: real time    2.4175

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4673115E-04  (-0.6184180E-04)
 number of electron     895.9999217 magnetization 
 augmentation part      199.8496719 magnetization 

  free energy =  -0.143244883279E+04  energy without entropy=  -0.143243346698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0425: real time    0.0427
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17286.07041-16975.17369-17137.55958   -82.47138  -601.42072  -237.08614
  Hartree  2458.95633  2758.94838  2600.08749   -35.39233  -494.41788  -218.37463
  E(xc)   -3995.52982 -3994.54663 -3995.08607     1.50624    -3.66282    -0.04506
  Local    2548.48095  1929.80138  2256.10919   107.50152  1103.85829   464.40280
  n-local -2690.47202 -2690.47202 -2690.47202     0.00000     0.00000     0.00000
  augment  1408.13381  1408.13381  1408.13381     0.00000     0.00000     0.00000
  Kinetic 10515.77934 10529.59687 10514.17176    -1.15840    -0.84002    -9.58015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.35330    -9.34339   -20.24690   -10.01434     3.51684    -0.68317
  in kB     -11.61670    -6.63715   -14.38255    -7.11377     2.49822    -0.48530
  external pressure =      -10.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.83 kB
  Total+kin.     7.058      10.919       5.499      -5.453       1.859      -1.891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.44883279 eV

  energy  without entropy=    -1432.43346698  energy(sigma->0) =    -1432.44371086
 
 d Force = 0.1397937E+00[ 0.696E-02, 0.273E+00]  d Energy = 0.1392933E+00 0.500E-03
 d Force = 0.5770838E+01[ 0.384E+01, 0.770E+01]  d Ewald  = 0.5770183E+01 0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1216


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.448833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.050145 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5388: real time    0.6504
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4622.62       4583.81

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6280: real time   16.0243


--------------------------------------- Iteration   1397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.1053
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8139: real time    3.8142
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9458: real time    4.0112

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1770392E+00  (-0.5644780E-02)
 number of electron     895.9999208 magnetization 
 augmentation part      199.8442182 magnetization 

  free energy =  -0.143262582525E+04  energy without entropy=  -0.143259344796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0885
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6168: real time    3.6174
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7708: real time    3.8009

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9420621E-02  (-0.1001673E-01)
 number of electron     895.9999208 magnetization 
 augmentation part      199.8415410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1740  1.9254  1.8949  1.8949  1.4800  1.2995  1.2054  1.2054  1.0515  1.0515
  1.0993  0.6903  0.6903  0.8764  0.7819  0.7819  0.7062  0.7062  0.1508  0.5295
  0.5295  0.5781  0.5781  0.4764  0.4764  0.4353  0.4353  0.3447  0.3447  0.3651
  0.3651  0.3412  0.3412  0.4387  0.4387  0.3776  0.3776  0.4054

  free energy =  -0.143263524587E+04  energy without entropy=  -0.143260284701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0694
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4320: real time    3.4323
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5691: real time    3.5972

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4112074E-03  (-0.5306707E-03)
 number of electron     895.9999208 magnetization 
 augmentation part      199.8411317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.1619  1.9078  1.9078  1.9197  1.4527  1.2880  1.2058  1.2058  1.0904  1.0904
  1.0450  0.7086  0.7086  0.8906  0.7874  0.7874  0.7046  0.7046  0.6002  0.6002
  0.1507  0.5938  0.5938  0.4916  0.4916  0.3470  0.3470  0.4318  0.4318  0.3610
  0.3610  0.4167  0.4167  0.4396  0.3409  0.3409  0.3748  0.3748  0.3967

  free energy =  -0.143263565708E+04  energy without entropy=  -0.143260347126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1397(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0859
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2325: real time    2.2327
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2967: real time    2.3464

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3577008E-04  (-0.5570911E-04)
 number of electron     895.9999208 magnetization 
 augmentation part      199.8411317 magnetization 

  free energy =  -0.143263569285E+04  energy without entropy=  -0.143260352855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.25165-16989.02150-17134.66105   -81.93672  -595.14847  -245.45922
  Hartree  2463.70981  2746.30121  2600.87633   -34.31347  -488.04901  -224.52893
  E(xc)   -3995.20208 -3994.51309 -3994.95055     1.61047    -3.33919    -0.16827
  Local    2539.05824  1956.04602  2251.95731   105.90982  1090.73338   478.88702
  n-local -2690.40268 -2690.40268 -2690.40268     0.00000     0.00000     0.00000
  augment  1408.19281  1408.19281  1408.19281     0.00000     0.00000     0.00000
  Kinetic 10515.45567 10529.04417 10513.63998    -1.29322    -1.33158    -9.45121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.07135    -9.98454   -20.97932   -10.02312     2.86513    -0.72061
  in kB     -12.12677    -7.09260   -14.90283    -7.12001     2.03527    -0.51189
  external pressure =      -11.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.34 kB
  Total+kin.     6.279      10.737       5.008      -5.328       1.690      -2.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63569285 eV

  energy  without entropy=    -1432.60352855  energy(sigma->0) =    -1432.62497141
 
 d Force = 0.1872613E+00[ 0.537E-01, 0.321E+00]  d Energy = 0.1868601E+00 0.401E-03
 d Force = 0.7130765E+01[ 0.520E+01, 0.906E+01]  d Ewald  = 0.7130370E+01 0.395E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1404


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.635693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.237005 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5430: real time    0.6608
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4622.91       4578.19

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5584: real time   15.9814


--------------------------------------- Iteration   1398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0707
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8120: real time    3.8123
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9424: real time    3.9729

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2168243E+00  (-0.6572214E-02)
 number of electron     895.9999321 magnetization 
 augmentation part      199.8372768 magnetization 

  free energy =  -0.143285248135E+04  energy without entropy=  -0.143280042399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0905
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6236: real time    3.6238
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7551: real time    3.8089

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1044782E-01  (-0.1109320E-01)
 number of electron     895.9999321 magnetization 
 augmentation part      199.8310681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.0975  1.9415  1.9415  1.7423  1.5583  1.1483  1.1483  1.0529  1.0529  0.7740
  0.7740  1.0285  0.9694  0.7793  0.7793  0.6327  0.6327  0.6009  0.6009  0.4650
  0.4650  0.4537  0.4537  0.2724  0.2724  0.3799  0.3799  0.3120  0.4267  0.4267
  0.3539  0.3539  0.3882  0.3882  0.4597  0.4045

  free energy =  -0.143286292916E+04  energy without entropy=  -0.143281086919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5271: real time    3.5274
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6654: real time    3.6940

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4451143E-03  (-0.6569540E-03)
 number of electron     895.9999321 magnetization 
 augmentation part      199.8306936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0943  1.9228  1.7889  1.7889  1.7941  1.1641  1.1641  1.0735  1.0735  0.7822
  0.7822  0.9509  0.9509  0.8804  0.8804  0.6643  0.6643  0.5918  0.5918  0.4715
  0.4715  0.1986  0.4596  0.4596  0.4892  0.3406  0.3406  0.4005  0.4005  0.3207
  0.3207  0.3372  0.4160  0.4160  0.3786  0.3786  0.4091

  free energy =  -0.143286337428E+04  energy without entropy=  -0.143281133864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1398(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0780
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3966: real time    2.3969
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4664: real time    2.5026

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.9585543E-05  (-0.8305297E-04)
 number of electron     895.9999321 magnetization 
 augmentation part      199.8306936 magnetization 

  free energy =  -0.143286338386E+04  energy without entropy=  -0.143281135831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5532: real time    0.5534
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.13980-17003.63822-17132.53288   -81.91589  -587.39086  -253.37597
  Hartree  2468.58011  2733.20730  2601.10351   -34.08978  -480.68812  -230.18813
  E(xc)   -3994.84503 -3994.43436 -3994.77481     1.70294    -2.99446    -0.29369
  Local    2529.11230  1983.45117  2248.94863   105.92287  1075.11296   492.33532
  n-local -2690.31644 -2690.31644 -2690.31644     0.00000     0.00000     0.00000
  augment  1408.25163  1408.25163  1408.25163     0.00000     0.00000     0.00000
  Kinetic 10514.99907 10528.22930 10513.07152    -1.48271    -1.82773    -9.30182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.98963   -10.88111   -21.88033    -9.86257     2.21179    -0.82429
  in kB     -12.77908    -7.72948   -15.54287    -7.00596     1.57116    -0.58554
  external pressure =      -12.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.71 kB
  Total+kin.     5.343      10.400       4.384      -5.123       1.546      -2.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.86338386 eV

  energy  without entropy=    -1432.81135831  energy(sigma->0) =    -1432.84604201
 
 d Force = 0.2280628E+00[ 0.934E-01, 0.363E+00]  d Energy = 0.2276910E+00 0.372E-03
 d Force = 0.8377177E+01[ 0.643E+01, 0.103E+02]  d Ewald  = 0.8377012E+01 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.863384  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.464696 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5243: real time    0.5978
    FEWALD:  cpu time    0.0085: real time    0.0118

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4623.89       4577.34

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.7708: real time   16.0947


--------------------------------------- Iteration   1399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0932
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7850: real time    3.7853
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9126: real time    3.9695

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2511636E+00  (-0.6569500E-02)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8245432 magnetization 

  free energy =  -0.143311453793E+04  energy without entropy=  -0.143304117785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0930
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6347: real time    3.6350
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0091: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.8282

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9626476E-02  (-0.1039413E-01)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8179460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.1209  1.9108  1.9108  1.7769  1.7769  1.1814  1.1814  1.2113  1.2113  1.0392
  1.0392  0.9533  0.7772  0.7772  0.7490  0.6733  0.6733  0.5380  0.5380  0.4591
  0.4591  0.6196  0.6196  0.2575  0.4430  0.4430  0.3052  0.3052  0.3924  0.3924
  0.3546  0.3546  0.4619  0.4619  0.3549  0.3549  0.4206  0.4154  0.4154

  free energy =  -0.143312416440E+04  energy without entropy=  -0.143305106461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0881
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4371: real time    3.4374
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5724: real time    3.6190

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4017713E-03  (-0.5917108E-03)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8184995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.0889  1.9452  1.9452  1.4124  1.4124  1.3502  1.2457  1.2457  0.6409  0.6409
  0.8221  0.8221  0.8665  0.8062  0.8062  0.7700  0.7700  0.5095  0.5095  0.2369
  0.5009  0.5009  0.3944  0.3944  0.3444  0.3444  0.3820  0.3820  0.4266  0.4266
  0.3207  0.3207  0.4000  0.4000  0.3916

  free energy =  -0.143312456617E+04  energy without entropy=  -0.143305143343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1399(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0685
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3002: real time    2.3004
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3748: real time    2.3968

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.8121933E-06  (-0.7761394E-04)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8184995 magnetization 

  free energy =  -0.143312456699E+04  energy without entropy=  -0.143305138252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.64807-17018.93572-17131.20152   -82.32036  -578.28932  -260.70742
  Hartree  2473.51869  2719.60593  2601.26088   -34.67850  -472.04276  -235.17437
  E(xc)   -3994.47377 -3994.32428 -3994.58119     1.78354    -2.63790    -0.41423
  Local    2518.68679  2012.05990  2246.66402   107.42896  1056.84314   504.48066
  n-local -2690.20138 -2690.20138 -2690.20138     0.00000     0.00000     0.00000
  augment  1408.29002  1408.29002  1408.29002     0.00000     0.00000     0.00000
  Kinetic 10514.39789 10527.13190 10512.41343    -1.70848    -2.30064    -9.13639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.06131   -12.00510   -22.98721    -9.49483     1.57253    -0.95174
  in kB     -13.54036    -8.52792   -16.32916    -6.74473     1.11706    -0.67608
  external pressure =      -12.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.94 kB
  Total+kin.     4.287       9.919       3.599      -4.811       1.425      -2.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12456699 eV

  energy  without entropy=    -1433.05138252  energy(sigma->0) =    -1433.10017216
 
 d Force = 0.2614087E+00[ 0.126E+00, 0.397E+00]  d Energy = 0.2611831E+00 0.226E-03
 d Force = 0.9474258E+01[ 0.752E+01, 0.114E+02]  d Ewald  = 0.9474311E+01-0.530E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1199


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.124567  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.725880 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5297: real time    0.6608
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4625.72       4574.81

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5901: real time   16.0336


--------------------------------------- Iteration   1400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0930
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8303: real time    3.8306
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9572: real time    4.0131

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2773180E+00  (-0.6464289E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8077391 magnetization 

  free energy =  -0.143340188413E+04  energy without entropy=  -0.143330859898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0669
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6368: real time    3.6371
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.7993

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9041177E-02  (-0.9878272E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8014022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1059  1.9176  1.9176  1.8013  1.8013  1.3207  1.3207  0.9220  0.9220  1.0429
  0.7534  0.7534  0.8412  0.8412  0.8658  0.7534  0.7534  0.5416  0.5416  0.4912
  0.4912  0.4780  0.4780  0.4090  0.4090  0.2720  0.2720  0.3760  0.3760  0.3210
  0.3869  0.3869  0.4052  0.4052  0.4181  0.3884  0.3884

  free energy =  -0.143341092531E+04  energy without entropy=  -0.143331725996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0756
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5749: real time    3.6053

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3993242E-03  (-0.5613337E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8021391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1231  1.9183  1.9183  1.8009  1.8009  1.3789  1.3789  0.9889  0.9889  1.0970
  0.7810  0.7810  0.8746  0.8244  0.8244  0.7318  0.7318  0.5583  0.5583  0.4873
  0.4873  0.4242  0.4242  0.3740  0.3740  0.2723  0.2723  0.4876  0.4876  0.3276
  0.3276  0.4257  0.4257  0.4260  0.3816  0.3816  0.3772  0.3772

  free energy =  -0.143341132464E+04  energy without entropy=  -0.143331780182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1400(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0792
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2722: real time    2.2725
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3412: real time    2.3787

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2069392E-04  (-0.6263086E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8021391 magnetization 

  free energy =  -0.143341134533E+04  energy without entropy=  -0.143331775776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0639: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.69626-17034.81959-17130.66228   -83.05819  -567.99530  -267.32871
  Hartree  2478.16602  2705.55648  2600.79311   -35.96012  -462.37798  -239.61211
  E(xc)   -3994.08646 -3994.18148 -3994.35884     1.85016    -2.28409    -0.53151
  Local    2507.91792  2041.48065  2245.58083   110.16235  1036.33789   515.25657
  n-local -2690.00974 -2690.00974 -2690.00974     0.00000     0.00000     0.00000
  augment  1408.31851  1408.31851  1408.31851     0.00000     0.00000     0.00000
  Kinetic 10513.72443 10525.90479 10511.70743    -1.93446    -2.70334    -8.89624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.29706   -13.38187   -24.26246    -8.94026     0.97718    -1.11201
  in kB     -14.41818    -9.50592   -17.23504    -6.35078     0.69415    -0.78993
  external pressure =      -13.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      5.02 kB
  Total+kin.     3.111       9.269       2.683      -4.406       1.338      -3.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41134533 eV

  energy  without entropy=    -1433.31775776  energy(sigma->0) =    -1433.38014947
 
 d Force = 0.2873356E+00[ 0.151E+00, 0.423E+00]  d Energy = 0.2867783E+00 0.557E-03
 d Force = 0.1039201E+02[ 0.841E+01, 0.124E+02]  d Ewald  = 0.1039223E+02-0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.411345  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.012658 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5330: real time    0.6215
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4631.62       4575.66

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.6006: real time   15.9388


--------------------------------------- Iteration   1401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1072
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8042: real time    3.8045
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9313: real time    4.0022

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2946142E+00  (-0.7292605E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7917530 magnetization 

  free energy =  -0.143370593886E+04  energy without entropy=  -0.143359466861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0815
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6013: real time    3.6016
       DOS:  cpu time    0.0022: real time    0.0060
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7487: real time    3.7822

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9870357E-02  (-0.1059253E-01)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7881772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.1895  2.0096  1.7942  1.7942  1.6756  1.6078  1.2175  1.2175  1.1474  0.8673
  0.8673  0.7231  0.7231  0.7919  0.7919  0.7045  0.5197  0.5197  0.2590  0.4108
  0.4108  0.5216  0.4992  0.4992  0.4061  0.4061  0.3666  0.3666  0.3129  0.3923
  0.3923  0.3448  0.4462  0.4199  0.3869

  free energy =  -0.143371580921E+04  energy without entropy=  -0.143360470039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0731
    SETDIJ:  cpu time    0.0252: real time    0.0273
     EDDAV:  cpu time    3.5452: real time    3.5455
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6774: real time    3.7139

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4156056E-03  (-0.6368152E-03)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7868944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.1859  2.0774  1.7774  1.7774  1.5847  1.5847  1.4163  1.1775  1.1775  0.9250
  0.9250  0.7740  0.7740  0.7971  0.7971  0.6853  0.5221  0.5221  0.4764  0.4764
  0.5351  0.5351  0.2592  0.4157  0.4157  0.3473  0.3473  0.4054  0.4054  0.3216
  0.3423  0.3829  0.3829  0.4371  0.4371  0.3940

  free energy =  -0.143371622482E+04  energy without entropy=  -0.143360538511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1401(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0695
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.5026: real time    2.5029
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5665: real time    2.6016

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.6525217E-05  (-0.9050812E-04)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7868944 magnetization 

  free energy =  -0.143371623134E+04  energy without entropy=  -0.143360527570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0646: real time    0.0654
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.22101-17051.19255-17130.88116   -84.04057  -556.66454  -273.12016
  Hartree  2483.08572  2691.33496  2599.77574   -37.97049  -451.99252  -243.05985
  E(xc)   -3993.67771 -3993.99845 -3994.09436     1.89786    -1.93450    -0.63767
  Local    2496.39625  2071.58659  2245.83206   114.05113  1014.11030   524.10214
  n-local -2689.81069 -2689.81069 -2689.81069     0.00000     0.00000     0.00000
  augment  1408.38596  1408.38596  1408.38596     0.00000     0.00000     0.00000
  Kinetic 10512.97752 10524.60887 10510.88765    -2.14786    -3.03578    -8.60807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.49544   -14.71679   -25.53628    -8.20994     0.48296    -1.32361
  in kB     -15.26946   -10.45419   -18.13991    -5.83200     0.34307    -0.94023
  external pressure =      -14.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      4.12 kB
  Total+kin.     1.962       8.653       1.760      -3.915       1.314      -3.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.71623134 eV

  energy  without entropy=    -1433.60527570  energy(sigma->0) =    -1433.67924613
 
 d Force = 0.3055879E+00[ 0.169E+00, 0.442E+00]  d Energy = 0.3048860E+00 0.702E-03
 d Force = 0.1111612E+02[ 0.912E+01, 0.131E+02]  d Ewald  = 0.1111643E+02-0.305E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1428


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.716231  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.317544 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5338: real time    0.6795
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4633.31       4574.39

    ORTHCH:  cpu time    0.2632: real time    0.2632
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.8691: real time   16.3446


--------------------------------------- Iteration   1402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0833
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8197: real time    3.8200
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9477: real time    3.9949

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3036078E+00  (-0.7579817E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7810749 magnetization 

  free energy =  -0.143401983258E+04  energy without entropy=  -0.143389644602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0868
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6243: real time    3.6248
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.8061

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1131708E-01  (-0.1201552E-01)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7759627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.1592  2.1592  1.8284  1.8284  1.7431  1.7431  1.5161  1.1830  1.1830  0.9639
  0.9639  0.8113  0.8113  0.8108  0.8108  0.6731  0.6731  0.6941  0.4933  0.4933
  0.3922  0.3922  0.4962  0.4962  0.4148  0.4148  0.4669  0.4669  0.2793  0.3403
  0.3403  0.3019  0.3638  0.3638  0.4409  0.4237  0.3622  0.3340

  free energy =  -0.143403114967E+04  energy without entropy=  -0.143390795682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0975
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5421: real time    3.5424
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6724: real time    3.7356

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4991779E-03  (-0.6939911E-03)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7747925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1564  2.1564  1.8637  1.8637  1.7594  1.7594  1.5167  1.2080  1.0965  0.9723
  0.9723  0.8042  0.8042  0.9024  0.9024  0.7051  0.6879  0.6879  0.5272  0.5272
  0.4808  0.4808  0.3902  0.3902  0.5179  0.4105  0.4105  0.2736  0.3150  0.3150
  0.4626  0.4626  0.3525  0.3525  0.4226  0.3806  0.3806  0.3656  0.3332

  free energy =  -0.143403164884E+04  energy without entropy=  -0.143390843527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1402(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3356: real time    2.3358
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.4069: real time    2.4269

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4565928E-04  (-0.7932294E-04)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7747925 magnetization 

  free energy =  -0.143403169450E+04  energy without entropy=  -0.143390844945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.17916-17067.95639-17131.79880   -85.18325  -544.45299  -277.96602
  Hartree  2487.84323  2676.74367  2598.39701   -40.45038  -441.00201  -245.30222
  E(xc)   -3993.25597 -3993.78668 -3993.79992     1.92311    -1.59647    -0.72861
  Local    2484.43612  2102.40225  2247.05890   118.63489   990.48082   530.63805
  n-local -2689.58475 -2689.58475 -2689.58475     0.00000     0.00000     0.00000
  augment  1408.46380  1408.46380  1408.46380     0.00000     0.00000     0.00000
  Kinetic 10512.15301 10523.31506 10509.94368    -2.33918    -3.27694    -8.24532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.75520   -16.03452   -26.95156    -7.41481     0.15240    -1.60412
  in kB     -16.16434   -11.39025   -19.14526    -5.26717     0.10826    -1.13950
  external pressure =      -15.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.18 kB
  Total+kin.     0.773       8.046       0.729      -3.415       1.388      -3.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.03169450 eV

  energy  without entropy=    -1433.90844945  energy(sigma->0) =    -1433.99061282
 
 d Force = 0.3160417E+00[ 0.178E+00, 0.454E+00]  d Energy = 0.3154632E+00 0.579E-03
 d Force = 0.1163930E+02[ 0.962E+01, 0.137E+02]  d Ewald  = 0.1163965E+02-0.350E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.031695  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.633007 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5276: real time    0.6280
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4630.78       4576.78

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.7893: real time   16.1407


--------------------------------------- Iteration   1403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1210
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7833: real time    3.7837
       DOS:  cpu time    0.0019: real time    0.0050
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    3.9963

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3066175E+00  (-0.8268438E-02)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7640454 magnetization 

  free energy =  -0.143433826633E+04  energy without entropy=  -0.143420810512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0687
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6427: real time    3.6431
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7765: real time    3.8055

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1197425E-01  (-0.1275558E-01)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7599899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1816  1.9075  1.9075  1.9783  1.8356  1.2177  1.1745  1.1745  0.9877  0.9877
  0.8365  0.8365  0.7922  0.7922  0.6845  0.6845  0.5459  0.5459  0.6052  0.4980
  0.4980  0.2482  0.3756  0.3756  0.3233  0.3233  0.2776  0.4639  0.4639  0.4047
  0.4047  0.3594  0.3594  0.3429  0.3862  0.4145

  free energy =  -0.143435024057E+04  energy without entropy=  -0.143421994810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0844
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.4707: real time    3.4710
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6030: real time    3.6494

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4802054E-03  (-0.7483428E-03)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7594700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1823  1.9060  1.9060  1.9371  1.9371  1.3431  1.1524  1.1524  0.9182  0.9182
  0.9750  0.9750  0.7241  0.7241  0.7838  0.7838  0.6059  0.5349  0.5349  0.5290
  0.5290  0.4392  0.4392  0.3270  0.3270  0.2471  0.3803  0.3803  0.2936  0.2936
  0.3976  0.3976  0.4404  0.4404  0.3792  0.3792  0.3415

  free energy =  -0.143435072078E+04  energy without entropy=  -0.143422063238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1403(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3809: real time    2.3811
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4533: real time    2.4740

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6321001E-04  (-0.8629094E-04)
 number of electron     895.9999606 magnetization 
 augmentation part      199.7594700 magnetization 

  free energy =  -0.143435078399E+04  energy without entropy=  -0.143422076239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0639: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.54901-17085.01451-17133.33443   -86.40954  -531.51282  -281.75674
  Hartree  2492.97622  2662.02243  2596.87345   -43.55825  -429.52174  -246.56639
  E(xc)   -3992.83390 -3993.56318 -3993.48896     1.92756    -1.27734    -0.80369
  Local    2471.61105  2133.62507  2249.08144   124.04764   965.68970   535.03599
  n-local -2689.32312 -2689.32312 -2689.32312     0.00000     0.00000     0.00000
  augment  1408.53745  1408.53745  1408.53745     0.00000     0.00000     0.00000
  Kinetic 10511.19950 10522.04214 10508.85705    -2.51857    -3.46737    -7.81648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.01329   -17.30520   -28.42860    -6.51115    -0.08957    -1.90731
  in kB     -17.05804   -12.29289   -20.19449    -4.62525    -0.06362    -1.35488
  external pressure =      -16.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.24 kB
  Total+kin.    -0.407       7.462      -0.350      -2.871       1.499      -4.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.35078399 eV

  energy  without entropy=    -1434.22076239  energy(sigma->0) =    -1434.30744346
 
 d Force = 0.3195050E+00[ 0.182E+00, 0.458E+00]  d Energy = 0.3190895E+00 0.415E-03
 d Force = 0.1196309E+02[ 0.992E+01, 0.140E+02]  d Ewald  = 0.1196345E+02-0.358E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1369


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.350784  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.952097 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5219: real time    0.6286
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4631.48       4575.52

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.7029: real time   16.1253


--------------------------------------- Iteration   1404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8095: real time    3.8098
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9417: real time    3.9638

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3045831E+00  (-0.7681773E-02)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7514595 magnetization 

  free energy =  -0.143465530385E+04  energy without entropy=  -0.143452352192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0811
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6456: real time    3.6459
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7736: real time    3.8235

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1055025E-01  (-0.1123297E-01)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7446223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1754  1.9344  1.9344  1.8853  1.8853  1.4705  1.4705  1.0999  1.0999  0.9442
  0.9442  0.8210  0.8210  0.8472  0.8472  0.4909  0.4909  0.6419  0.6419  0.6718
  0.6065  0.6065  0.3311  0.3311  0.2515  0.5071  0.3782  0.3782  0.4442  0.4442
  0.4123  0.4123  0.3002  0.3372  0.3372  0.3669  0.3669  0.3602  0.4001

  free energy =  -0.143466585410E+04  energy without entropy=  -0.143453440733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.0867
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4581: real time    3.4584
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6095: real time    3.6368

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4723024E-03  (-0.6316658E-03)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7440052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  1.9880  1.9880  1.9935  1.5155  1.5155  1.4920  1.4920  1.2955  1.0541  1.0541
  0.8736  0.8736  0.5528  0.5528  0.7217  0.7217  0.6643  0.5289  0.5289  0.3597
  0.3597  0.4570  0.4570  0.2441  0.4198  0.4198  0.2961  0.2961  0.4422  0.3671
  0.3671  0.3390  0.3590  0.3590  0.4003

  free energy =  -0.143466632640E+04  energy without entropy=  -0.143453448685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1404(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0677
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.3633: real time    2.3635
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.4227: real time    2.4593

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4756443E-04  (-0.7449027E-04)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7440052 magnetization 

  free energy =  -0.143466637397E+04  energy without entropy=  -0.143453476863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.33358-17102.27072-17135.38932   -87.65287  -517.98660  -284.39077
  Hartree  2498.16242  2647.30862  2594.84793   -47.03308  -417.59121  -246.69039
  E(xc)   -3992.42678 -3993.34157 -3993.17774     1.90806    -0.98177    -0.85886
  Local    2458.17796  2164.98007  2252.10479   129.90134   939.96113   537.04772
  n-local -2688.98867 -2688.98867 -2688.98867     0.00000     0.00000     0.00000
  augment  1408.58048  1408.58048  1408.58048     0.00000     0.00000     0.00000
  Kinetic 10510.10630 10520.82220 10507.63749    -2.66611    -3.59802    -7.32943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.35335   -18.54107   -30.01652    -5.54266    -0.19647    -2.22173
  in kB     -18.00996   -13.17080   -21.32248    -3.93727    -0.13956    -1.57823
  external pressure =      -17.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      1.25 kB
  Total+kin.    -1.633       6.888      -1.508      -2.312       1.674      -4.361


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.66637397 eV

  energy  without entropy=    -1434.53476863  energy(sigma->0) =    -1434.62250552
 
 d Force = 0.3160688E+00[ 0.177E+00, 0.455E+00]  d Energy = 0.3155900E+00 0.479E-03
 d Force = 0.1209531E+02[ 0.100E+02, 0.142E+02]  d Ewald  = 0.1209564E+02-0.329E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.666374  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.267687 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5340: real time    0.5867
    FEWALD:  cpu time    0.0091: real time    0.0091

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4633.59       4574.39

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.7364: real time   16.0222


--------------------------------------- Iteration   1405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7954: real time    3.7958
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9239: real time    3.9486

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2940073E+00  (-0.7408597E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.7327940 magnetization 

  free energy =  -0.143496033373E+04  energy without entropy=  -0.143483061348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0653
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8129

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1024149E-01  (-0.1094367E-01)
 number of electron     895.9999793 magnetization 
 augmentation part      199.7300247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  1.9699  1.9699  2.0603  1.9416  1.5386  1.5386  1.3216  1.1647  1.1647  1.2358
  0.8832  0.8832  0.6690  0.6690  0.8019  0.6727  0.6727  0.4808  0.4808  0.5057
  0.5057  0.3566  0.3566  0.5350  0.4564  0.4564  0.2476  0.2999  0.2999  0.3238
  0.3743  0.3743  0.3522  0.3715  0.3715  0.4221  0.4221

  free energy =  -0.143497057523E+04  energy without entropy=  -0.143484103472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0760
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3900: real time    3.3904
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5300: real time    3.5619

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4776258E-03  (-0.5983167E-03)
 number of electron     895.9999793 magnetization 
 augmentation part      199.7308003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.0291  2.0291  1.9778  1.9778  1.5302  1.5302  1.1696  1.1696  1.2480  1.2480
  0.9108  0.9108  0.6636  0.6636  0.8348  0.5486  0.5486  0.6699  0.6699  0.5199
  0.5199  0.3336  0.3336  0.4131  0.4131  0.2486  0.4650  0.4650  0.3024  0.3024
  0.4295  0.3254  0.3776  0.3776  0.3680  0.3680  0.3931  0.3570

  free energy =  -0.143497105285E+04  energy without entropy=  -0.143484137848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1405(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0758
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3494: real time    2.3496
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4284: real time    2.4533

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4803723E-04  (-0.6683529E-04)
 number of electron     895.9999793 magnetization 
 augmentation part      199.7308003 magnetization 

  free energy =  -0.143497110089E+04  energy without entropy=  -0.143484139410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17235.56095-17119.63064-17137.85198   -88.85616  -504.00582  -285.77697
  Hartree  2503.44490  2632.83079  2592.80108   -50.84520  -405.51428  -245.67475
  E(xc)   -3992.01784 -3993.09629 -3992.83958     1.87361    -0.70916    -0.89193
  Local    2444.24228  2196.28914  2255.66869   136.13946   913.76709   536.56552
  n-local -2688.65507 -2688.65507 -2688.65507     0.00000     0.00000     0.00000
  augment  1408.66831  1408.66831  1408.66831     0.00000     0.00000     0.00000
  Kinetic 10508.97641 10519.77829 10506.36993    -2.82206    -3.71999    -6.78979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.53344   -19.44695   -31.47010    -4.51035    -0.18216    -2.56791
  in kB     -18.84824   -13.81430   -22.35504    -3.20396    -0.12940    -1.82414
  external pressure =      -18.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.41 kB
  Total+kin.    -2.732       6.528      -2.569      -1.734       1.897      -4.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97110089 eV

  energy  without entropy=    -1434.84139410  energy(sigma->0) =    -1434.92786529
 
 d Force = 0.3052112E+00[ 0.165E+00, 0.446E+00]  d Energy = 0.3047269E+00 0.484E-03
 d Force = 0.1204962E+02[ 0.997E+01, 0.141E+02]  d Ewald  = 0.1204990E+02-0.283E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.971101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.572413 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5346: real time    0.6006
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4629.52       4574.67

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.6114: real time   15.8897


--------------------------------------- Iteration   1406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0749
    SETDIJ:  cpu time    0.0258: real time    0.0263
     EDDAV:  cpu time    3.7807: real time    3.7811
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9118: real time    3.9468

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2771379E+00  (-0.6899778E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.7273186 magnetization 

  free energy =  -0.143524819077E+04  energy without entropy=  -0.143512274765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0642
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6254: real time    3.6257
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7641: real time    3.7855

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9994061E-02  (-0.1065359E-01)
 number of electron     895.9999973 magnetization 
 augmentation part      199.7187491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0865  2.0024  2.0024  1.9020  1.3429  1.3429  1.2100  1.2100  1.0808  1.0808
  0.7622  0.7622  0.6201  0.6201  0.7135  0.7135  0.5244  0.5244  0.6287  0.3808
  0.3808  0.2438  0.5010  0.5010  0.2880  0.2880  0.3533  0.3533  0.4518  0.3844
  0.3844  0.3712  0.3712  0.3924  0.3698

  free energy =  -0.143525818483E+04  energy without entropy=  -0.143513279263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0642
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4214: real time    3.4217
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5600: real time    3.5822

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4965872E-03  (-0.6217847E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.7204856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  1.9968  1.9968  2.0727  1.9233  1.3877  1.3877  1.2069  1.2069  1.1408  1.1408
  0.7609  0.7609  0.6392  0.6392  0.7068  0.7068  0.5338  0.5338  0.6171  0.5304
  0.5304  0.3606  0.3606  0.2743  0.2743  0.2715  0.3441  0.3441  0.4564  0.4564
  0.3871  0.3871  0.3661  0.3661  0.3783  0.3783

  free energy =  -0.143525868142E+04  energy without entropy=  -0.143513349584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1406(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0800
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3079: real time    2.3082
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3856: real time    2.4182

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3941315E-04  (-0.7438212E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.7204856 magnetization 

  free energy =  -0.143525872083E+04  energy without entropy=  -0.143513341026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5591: real time    0.5812
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.28750-17137.00286-17140.60065   -89.97527  -489.68824  -285.83622
  Hartree  2508.68506  2618.42216  2590.51629   -55.03871  -393.27234  -243.48049
  E(xc)   -3991.62417 -3992.85203 -3992.50123     1.81588    -0.46334    -0.90269
  Local    2429.97608  2227.55551  2259.80481   142.69459   887.19544   533.51215
  n-local -2688.33706 -2688.33706 -2688.33706     0.00000     0.00000     0.00000
  augment  1408.76169  1408.76169  1408.76169     0.00000     0.00000     0.00000
  Kinetic 10507.77818 10518.91829 10505.08455    -2.95643    -3.82618    -6.21076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.67920   -20.16578   -32.90308    -3.45994    -0.05465    -2.91801
  in kB     -19.66215   -14.32493   -23.37297    -2.45780    -0.03882    -2.07283
  external pressure =      -19.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.38 kB
  Total+kin.    -3.789       6.275      -3.613      -1.166       2.160      -4.897


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.25872083 eV

  energy  without entropy=    -1435.13341026  energy(sigma->0) =    -1435.21695064
 
 d Force = 0.2877299E+00[ 0.146E+00, 0.429E+00]  d Energy = 0.2876199E+00 0.110E-03
 d Force = 0.1184735E+02[ 0.976E+01, 0.139E+02]  d Ewald  = 0.1184757E+02-0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1423


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.258721  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.860033 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5214: real time    0.6295
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4636.41       4575.66

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5571: real time   15.9352


--------------------------------------- Iteration   1407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0756
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7701: real time    3.7704
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9010: real time    3.9369

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2552415E+00  (-0.6367714E-02)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7151279 magnetization 

  free energy =  -0.143551392293E+04  energy without entropy=  -0.143539402557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0706
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6377: real time    3.6381
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7766: real time    3.8034

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9705886E-02  (-0.1040298E-01)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7072057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  1.9712  1.9712  2.0699  1.9080  1.5332  1.5332  1.2302  1.2302  1.1708  1.1708
  0.6756  0.6756  0.7668  0.7668  0.7026  0.7026  0.6562  0.6562  0.5458  0.5458
  0.2296  0.3648  0.3648  0.5205  0.5205  0.4893  0.4893  0.4178  0.4178  0.2853
  0.2853  0.3792  0.3792  0.4064  0.3616  0.3616  0.3523  0.3799

  free energy =  -0.143552362882E+04  energy without entropy=  -0.143540369940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0773
    SETDIJ:  cpu time    0.0255: real time    0.0284
     EDDAV:  cpu time    3.4199: real time    3.4217
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0614
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5651: real time    3.6000

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4946972E-03  (-0.5788305E-03)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7098998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.0988  1.9709  1.9709  1.8930  1.4763  1.4763  1.2892  1.2892  1.1686  1.1686
  0.8740  0.8740  0.6829  0.6829  0.7473  0.7473  0.7038  0.7038  0.5767  0.5767
  0.5463  0.2350  0.3808  0.3808  0.2832  0.2832  0.4924  0.4924  0.4491  0.4491
  0.3779  0.3779  0.4667  0.3843  0.3843  0.3252  0.3873  0.3572  0.3572

  free energy =  -0.143552412351E+04  energy without entropy=  -0.143540431440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1407(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0755: real time    0.1101
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3071: real time    2.3073
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4099: real time    2.4454

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3044566E-04  (-0.6664220E-04)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7098998 magnetization 

  free energy =  -0.143552415396E+04  energy without entropy=  -0.143540431625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5583: real time    0.5592
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0408: real time    0.0427
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.59355-17154.29949-17143.50935   -90.97690  -475.13806  -284.50656
  Hartree  2513.80599  2604.69252  2588.38723   -59.25598  -381.06692  -240.18726
  E(xc)   -3991.25838 -3992.61931 -3992.16991     1.73714    -0.24497    -0.89260
  Local    2415.54018  2258.06407  2264.02728   149.14365   860.56849   527.91725
  n-local -2687.99666 -2687.99666 -2687.99666     0.00000     0.00000     0.00000
  augment  1408.83441  1408.83441  1408.83441     0.00000     0.00000     0.00000
  Kinetic 10506.53353 10518.22215 10503.75274    -3.08555    -3.95689    -5.57940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.76596   -20.73378   -34.30573    -2.43763     0.16165    -3.24857
  in kB     -20.43414   -14.72841   -24.36936    -1.73159     0.11483    -2.30765
  external pressure =      -19.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.10 kB
  Total+kin.    -4.785       6.101      -4.630      -0.637       2.443      -5.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52415396 eV

  energy  without entropy=    -1435.40431625  energy(sigma->0) =    -1435.48420805
 
 d Force = 0.2653362E+00[ 0.123E+00, 0.407E+00]  d Energy = 0.2654331E+00-0.969E-04
 d Force = 0.1151120E+02[ 0.942E+01, 0.136E+02]  d Ewald  = 0.1151138E+02-0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.524154  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.125467 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5442: real time    0.6603
    FEWALD:  cpu time    0.0077: real time    0.0083

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4638.80       4573.83

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6278: real time   16.0011


--------------------------------------- Iteration   1408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0686
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7557: real time    3.7560
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8861: real time    3.9157

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2286872E+00  (-0.6864743E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7018610 magnetization 

  free energy =  -0.143575281074E+04  energy without entropy=  -0.143563941753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0573: real time    0.1008
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6443: real time    3.6446
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8399

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1042140E-01  (-0.1112093E-01)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6953450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.0874  1.9922  1.8653  1.8653  1.8171  1.2757  1.2757  1.1010  0.9269  0.9269
  0.9508  0.9508  0.9588  0.6162  0.6162  0.6936  0.6936  0.4938  0.4938  0.3127
  0.3127  0.2502  0.4881  0.4881  0.4945  0.3927  0.3927  0.4175  0.4175  0.3143
  0.3676  0.3676  0.3657  0.3657  0.3915  0.3915

  free energy =  -0.143576323215E+04  energy without entropy=  -0.143564990658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0738
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4820: real time    3.4824
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6237: real time    3.6507

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5279625E-03  (-0.6792817E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6976533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.0411  2.0411  2.0622  1.9419  1.8650  1.3189  1.3189  1.1828  1.0472  1.0472
  0.8863  0.8863  0.8499  0.6097  0.6097  0.7078  0.6611  0.5296  0.5296  0.5023
  0.5023  0.3126  0.3126  0.2496  0.4861  0.4861  0.4042  0.4042  0.4003  0.4003
  0.3119  0.3715  0.3715  0.3876  0.3876  0.3618  0.3618

  free energy =  -0.143576376011E+04  energy without entropy=  -0.143565043204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1408(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0723
    SETDIJ:  cpu time    0.0252: real time    0.0260
     EDDAV:  cpu time    2.5200: real time    2.5202
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5823: real time    2.6208

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2771003E-04  (-0.8961407E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6976533 magnetization 

  free energy =  -0.143576378782E+04  energy without entropy=  -0.143565044151E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0018
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.57942-17171.43319-17146.45360   -91.83691  -460.44667  -281.74636
  Hartree  2519.74925  2590.63159  2586.11996   -63.70034  -368.91697  -235.65453
  E(xc)   -3990.94226 -3992.41137 -3991.86521     1.63901    -0.05691    -0.86424
  Local    2400.00052  2288.71238  2268.43453   155.64661   833.98925   519.59709
  n-local -2687.68341 -2687.68341 -2687.68341     0.00000     0.00000     0.00000
  augment  1408.83063  1408.83063  1408.83063     0.00000     0.00000     0.00000
  Kinetic 10505.24603 10517.64585 10502.40552    -3.20293    -4.13454    -4.88683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.01014   -21.33900   -35.84307    -1.45455     0.43416    -3.55487
  in kB     -21.31795   -15.15833   -25.46142    -1.03325     0.30841    -2.52523
  external pressure =      -20.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -1.91 kB
  Total+kin.    -5.870       5.870      -5.737      -0.149       2.724      -5.253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76378782 eV

  energy  without entropy=    -1435.65044151  energy(sigma->0) =    -1435.72600572
 
 d Force = 0.2397164E+00[ 0.978E-01, 0.382E+00]  d Energy = 0.2396339E+00 0.826E-04
 d Force = 0.1106315E+02[ 0.897E+01, 0.132E+02]  d Ewald  = 0.1106332E+02-0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1213


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.763788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.365100 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5227: real time    0.6021
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4635.98       4573.12

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.8374: real time   16.2126


--------------------------------------- Iteration   1409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1051
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7716: real time    3.7721
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0604
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9022: real time    3.9687

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2023416E+00  (-0.6086591E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6897599 magnetization 

  free energy =  -0.143596610173E+04  energy without entropy=  -0.143586043983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0764
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6768: real time    3.6771
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    3.8493

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9818854E-02  (-0.1051478E-01)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6884844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.1400  2.1400  2.0032  2.0032  1.8608  1.3502  1.2808  1.2808  1.1226  1.1226
  0.8921  0.8921  0.8981  0.7449  0.7449  0.5992  0.5992  0.6943  0.6214  0.4815
  0.4815  0.3060  0.3060  0.2434  0.4575  0.4575  0.5057  0.5057  0.3977  0.3977
  0.3744  0.3744  0.3332  0.3332  0.4153  0.4153  0.4149  0.3424  0.3679

  free energy =  -0.143597592058E+04  energy without entropy=  -0.143587048535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0790
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4964: real time    3.4967
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6321: real time    3.6710

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3963016E-03  (-0.6257416E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6868551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.1486  2.1486  1.9112  1.9112  1.6978  1.6978  1.1793  1.1793  0.9431  0.9431
  0.8868  0.7437  0.7437  0.5938  0.5938  0.6483  0.6483  0.4635  0.4635  0.5470
  0.5470  0.3382  0.3382  0.2701  0.2701  0.2607  0.4249  0.4249  0.4449  0.4003
  0.4003  0.3646  0.3646  0.3579  0.3966

  free energy =  -0.143597631688E+04  energy without entropy=  -0.143587062460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1409(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0698
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3747: real time    2.3749
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4485: real time    2.4754

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3018524E-04  (-0.7628402E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6868551 magnetization 

  free energy =  -0.143597634707E+04  energy without entropy=  -0.143587064657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.36104-17188.31799-17149.31176   -92.53886  -445.69020  -277.53649
  Hartree  2525.06570  2577.37271  2583.81559   -68.09043  -357.05769  -229.80205
  E(xc)   -3990.66190 -3992.21714 -3991.57026     1.52086     0.10381    -0.81925
  Local    2384.97697  2318.27955  2272.85219   161.90009   807.76658   508.44326
  n-local -2687.36207 -2687.36207 -2687.36207     0.00000     0.00000     0.00000
  augment  1408.81397  1408.81397  1408.81397     0.00000     0.00000     0.00000
  Kinetic 10504.00482 10517.27340 10501.08842    -3.31080    -4.36984    -4.11435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.15504   -21.78905   -37.30540    -0.51914     0.75267    -3.82887
  in kB     -22.13124   -15.47803   -26.50019    -0.36878     0.53466    -2.71987
  external pressure =      -21.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.64 kB
  Total+kin.    -6.861       5.717      -6.785       0.297       2.995      -5.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97634707 eV

  energy  without entropy=    -1435.87064657  energy(sigma->0) =    -1435.94111357
 
 d Force = 0.2129403E+00[ 0.718E-01, 0.354E+00]  d Energy = 0.2125592E+00 0.381E-03
 d Force = 0.1052491E+02[ 0.843E+01, 0.126E+02]  d Ewald  = 0.1052504E+02-0.127E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.976347  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.577660 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5353: real time    0.6085
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4635.00       4575.38

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.7562: real time   16.0730


--------------------------------------- Iteration   1410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0866
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7956: real time    3.7960
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9256: real time    3.9723

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1753915E+00  (-0.6290502E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6803799 magnetization 

  free energy =  -0.143615170837E+04  energy without entropy=  -0.143605536966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0715
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6613: real time    3.6617
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7918: real time    3.8278

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1035846E-01  (-0.1107005E-01)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6813144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1767  2.1767  1.8783  1.8783  1.7211  1.7211  1.2318  1.2318  0.9318  0.9318
  0.6891  0.6891  0.8602  0.8141  0.8141  0.6930  0.6209  0.6209  0.5846  0.5846
  0.4482  0.4482  0.3211  0.3211  0.2663  0.2880  0.3525  0.3525  0.4254  0.4254
  0.3946  0.3946  0.4422  0.4422  0.3697  0.3697  0.3706

  free energy =  -0.143616206683E+04  energy without entropy=  -0.143606558630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.0862
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4618: real time    3.4621
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6119: real time    3.6444

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4681409E-03  (-0.6945929E-03)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6801386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1898  2.1898  1.8814  1.8814  1.7236  1.7236  1.2774  1.2774  0.7493  0.7493
  0.9381  0.9381  0.8687  0.8687  0.8411  0.7056  0.6100  0.6100  0.6071  0.6071
  0.4549  0.4549  0.3286  0.3286  0.2498  0.2680  0.3874  0.3874  0.3746  0.3746
  0.4000  0.4000  0.4432  0.4432  0.3802  0.3802  0.3726  0.3726

  free energy =  -0.143616253497E+04  energy without entropy=  -0.143606622889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1410(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0716: real time    0.1107
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3868: real time    2.3871
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4856: real time    2.5256

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1741599E-04  (-0.8678986E-04)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6801386 magnetization 

  free energy =  -0.143616255239E+04  energy without entropy=  -0.143606607558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5703: real time    0.5706
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.06999-17204.86671-17151.97110   -93.07098  -430.93446  -271.88223
  Hartree  2530.62581  2564.36296  2581.82533   -72.62269  -345.50032  -222.95362
  E(xc)   -3990.40156 -3992.02104 -3991.27013     1.38832     0.24052    -0.76228
  Local    2369.83899  2347.36863  2276.90743   168.07779   782.03112   494.83397
  n-local -2687.07606 -2687.07606 -2687.07606     0.00000     0.00000     0.00000
  augment  1408.83967  1408.83967  1408.83967     0.00000     0.00000     0.00000
  Kinetic 10502.81345 10517.07198 10499.82814    -3.42170    -4.65657    -3.27304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.06118   -21.95206   -38.54820     0.35074     1.18029    -4.03721
  in kB     -22.77492   -15.59382   -27.38303     0.24915     0.83843    -2.86786
  external pressure =      -21.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.20 kB
  Total+kin.    -7.655       5.734      -7.669       0.691       3.303      -5.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.16255239 eV

  energy  without entropy=    -1436.06607558  energy(sigma->0) =    -1436.13039345
 
 d Force = 0.1868913E+00[ 0.468E-01, 0.327E+00]  d Energy = 0.1862053E+00 0.686E-03
 d Force = 0.9917172E+01[ 0.783E+01, 0.120E+02]  d Ewald  = 0.9917316E+01-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1519


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.162552  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.763865 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5242: real time    0.6296
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36881.72 KBytes
  max/ min on nodes  :       4636.83       4575.66

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7712: real time   16.1865


--------------------------------------- Iteration   1411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0813
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7365: real time    3.7369
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8659: real time    3.9089

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1524981E+00  (-0.5743494E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6789375 magnetization 

  free energy =  -0.143631503308E+04  energy without entropy=  -0.143622941933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.1081
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6081: real time    3.6085
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7508: real time    3.8119

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9475066E-02  (-0.1009736E-01)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6736658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1783  2.1783  1.9013  1.9013  1.7737  1.6571  1.2204  1.0909  1.0909  0.7499
  0.7499  0.9034  0.9034  0.8551  0.6235  0.6235  0.5040  0.5040  0.5547  0.5547
  0.2452  0.2452  0.5637  0.2687  0.3217  0.3217  0.3958  0.3958  0.5058  0.3536
  0.3978  0.3978  0.4019  0.4173  0.4173

  free energy =  -0.143632450815E+04  energy without entropy=  -0.143623873460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0928
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5111: real time    3.5114
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6556: real time    3.6972

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4476622E-03  (-0.5867744E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6750971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2464  2.0380  2.0380  1.8801  1.8801  1.5067  1.5067  1.0724  1.0724  0.7245
  0.7245  0.8887  0.8533  0.7953  0.7953  0.6318  0.6318  0.4959  0.4959  0.5615
  0.5615  0.2505  0.2505  0.2487  0.5379  0.3230  0.3230  0.4236  0.4236  0.4206
  0.4206  0.3470  0.4329  0.3968  0.3968  0.3990

  free energy =  -0.143632495581E+04  energy without entropy=  -0.143623949882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1411(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0692
    SETDIJ:  cpu time    0.0245: real time    0.0251
     EDDAV:  cpu time    2.2719: real time    2.2722
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3334: real time    2.3685

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3879774E-04  (-0.6498862E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.6750971 magnetization 

  free energy =  -0.143632499461E+04  energy without entropy=  -0.143623948922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0661: real time    0.0666
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.84685-17220.98683-17154.33106   -93.42567  -416.23491  -264.81690
  Hartree  2535.41909  2552.37372  2580.05355   -77.09515  -334.16315  -214.99894
  E(xc)   -3990.16963 -3991.83056 -3990.97039     1.24604     0.35359    -0.69228
  Local    2355.64592  2374.99225  2280.53520   173.97774   756.72196   478.69059
  n-local -2686.82611 -2686.82611 -2686.82611     0.00000     0.00000     0.00000
  augment  1408.89035  1408.89035  1408.89035     0.00000     0.00000     0.00000
  Kinetic 10501.70155 10517.02395 10498.62764    -3.54828    -5.00487    -2.37183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.81715   -21.99472   -39.65229     1.15468     1.67261    -4.18936
  in kB     -23.31193   -15.62413   -28.16733     0.82023     1.18815    -2.97594
  external pressure =      -22.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.65 kB
  Total+kin.    -8.313       5.802      -8.448       1.040       3.621      -5.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32499461 eV

  energy  without entropy=    -1436.23948922  energy(sigma->0) =    -1436.29649281
 
 d Force = 0.1630832E+00[ 0.246E-01, 0.302E+00]  d Energy = 0.1624422E+00 0.641E-03
 d Force = 0.9256414E+01[ 0.717E+01, 0.113E+02]  d Ewald  = 0.9256609E+01-0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.324995  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.926307 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5261: real time    0.6071
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4636.41       4577.20

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5598: real time   15.9253


--------------------------------------- Iteration   1412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0759
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.8122: real time    3.8126
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9424: real time    3.9797

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1315462E+00  (-0.6607025E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6732163 magnetization 

  free energy =  -0.143645650202E+04  energy without entropy=  -0.143638356082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0728
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6336: real time    3.6339
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.8041

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1010966E-01  (-0.1077614E-01)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6708906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2473  2.0995  2.0995  1.9310  1.9310  1.5236  1.5236  1.1187  1.1187  0.9623
  0.9623  0.9085  0.9085  0.7356  0.7356  0.6339  0.6339  0.5957  0.5957  0.5029
  0.5029  0.2171  0.4806  0.4806  0.2779  0.2779  0.2984  0.2984  0.3893  0.3893
  0.4455  0.4455  0.4646  0.3814  0.3814  0.4297  0.4297  0.4012

  free energy =  -0.143646661168E+04  energy without entropy=  -0.143639349539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0952
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4436: real time    3.4439
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5907: real time    3.6325

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4806308E-03  (-0.6326252E-03)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6703441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.2040  2.2040  2.0391  1.9335  1.9335  1.5119  1.5119  1.1545  1.1545  1.0121
  1.0121  0.9080  0.9080  0.7107  0.7107  0.6660  0.6660  0.6172  0.6172  0.4893
  0.4893  0.5311  0.5311  0.2156  0.3831  0.3831  0.2866  0.2866  0.2865  0.2865
  0.4474  0.4474  0.4846  0.4017  0.4017  0.3874  0.3874  0.4124  0.4124

  free energy =  -0.143646709231E+04  energy without entropy=  -0.143639400311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1412(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0782
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2907: real time    2.2910
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3550: real time    2.3992

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5582692E-04  (-0.7341314E-04)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6703441 magnetization 

  free energy =  -0.143646714814E+04  energy without entropy=  -0.143639405314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.84020-17236.57636-17156.30335   -93.59655  -401.63960  -256.40177
  Hartree  2540.39530  2541.03830  2578.42228   -81.20309  -323.30850  -206.35853
  E(xc)   -3989.97204 -3991.64989 -3990.68217     1.09479     0.44161    -0.61163
  Local    2341.56070  2401.45037  2283.77104   179.24341   732.13170   460.54528
  n-local -2686.60496 -2686.60496 -2686.60496     0.00000     0.00000     0.00000
  augment  1408.93717  1408.93717  1408.93717     0.00000     0.00000     0.00000
  Kinetic 10500.62987 10517.05239 10497.44265    -3.69102    -5.38396    -1.42547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.52564   -21.98446   -40.64882     1.84754     2.24125    -4.25211
  in kB     -23.81521   -15.61684   -28.87522     1.31242     1.59209    -3.02052
  external pressure =      -22.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.06 kB
  Total+kin.    -8.907       5.871      -9.144       1.316       3.962      -5.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46714814 eV

  energy  without entropy=    -1436.39405314  energy(sigma->0) =    -1436.44278314
 
 d Force = 0.1427640E+00[ 0.598E-02, 0.280E+00]  d Energy = 0.1421535E+00 0.610E-03
 d Force = 0.8555477E+01[ 0.648E+01, 0.106E+02]  d Ewald  = 0.8555694E+01-0.217E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.467148  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.068461 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5413: real time    0.6498
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4633.59       4577.62

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6313: real time   16.0071


--------------------------------------- Iteration   1413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0947
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7993: real time    3.7996
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9297: real time    3.9877

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1151465E+00  (-0.7684236E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.6689654 magnetization 

  free energy =  -0.143658223882E+04  energy without entropy=  -0.143652290791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0594: real time    0.1006
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6082: real time    3.6085
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.8013

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1048510E-01  (-0.1115123E-01)
 number of electron     896.0000356 magnetization 
 augmentation part      199.6666401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.1651  2.1651  1.8624  1.8624  1.7958  1.4308  1.4308  1.2263  0.9071  0.9071
  0.8401  0.8401  0.8116  0.6134  0.6134  0.7423  0.7423  0.4713  0.4713  0.2540
  0.2540  0.5281  0.5281  0.4487  0.4487  0.3922  0.3922  0.2814  0.3441  0.3441
  0.4339  0.4339  0.3970  0.3970  0.3985  0.3985

  free energy =  -0.143659272393E+04  energy without entropy=  -0.143653327579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.4573: real time    3.4576
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5884: real time    3.6225

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5149899E-03  (-0.6551499E-03)
 number of electron     896.0000356 magnetization 
 augmentation part      199.6660675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.1595  2.1595  1.8373  1.8373  1.7919  1.4828  1.4828  1.2846  1.0212  1.0212
  0.6343  0.6343  0.8106  0.8106  0.8113  0.7441  0.7441  0.4599  0.4599  0.5078
  0.5078  0.2526  0.2526  0.5182  0.5182  0.3854  0.3854  0.2818  0.3256  0.4643
  0.4306  0.4306  0.3968  0.3968  0.3891  0.3891  0.3646

  free energy =  -0.143659323892E+04  energy without entropy=  -0.143653376813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1413(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0762
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4483: real time    2.4485
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5215: real time    2.5526

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5081111E-04  (-0.8252729E-04)
 number of electron     896.0000356 magnetization 
 augmentation part      199.6660675 magnetization 

  free energy =  -0.143659328973E+04  energy without entropy=  -0.143653377713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.2072: real time    0.2072
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.19940-17251.52490-17157.82008   -93.57818  -387.19123  -246.72537
  Hartree  2544.97423  2530.25043  2577.12421   -85.36297  -312.83910  -196.68157
  E(xc)   -3989.81614 -3991.48626 -3990.41510     0.93628     0.50439    -0.52019
  Local    2328.23494  2426.61826  2286.19651   184.28492   708.11395   440.16239
  n-local -2686.33991 -2686.33991 -2686.33991     0.00000     0.00000     0.00000
  augment  1408.94891  1408.94891  1408.94891     0.00000     0.00000     0.00000
  Kinetic 10499.60479 10517.15964 10496.31479    -3.84843    -5.75973    -0.46806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.22407   -22.00531   -41.62214     2.43162     2.82828    -4.23280
  in kB     -24.31135   -15.63165   -29.56663     1.72732     2.00909    -3.00681
  external pressure =      -23.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.46 kB
  Total+kin.    -9.461       5.883      -9.816       1.525       4.291      -4.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.59328973 eV

  energy  without entropy=    -1436.53377713  energy(sigma->0) =    -1436.57345220
 
 d Force = 0.1265240E+00[-0.834E-02, 0.261E+00]  d Energy = 0.1261416E+00 0.382E-03
 d Force = 0.7824423E+01[ 0.575E+01, 0.989E+01]  d Ewald  = 0.7824701E+01-0.278E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1250


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.593290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.194602 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5187: real time    0.6315
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4634.58       4582.69

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7493: real time   16.1431


--------------------------------------- Iteration   1414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0845
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.7676: real time    3.7680
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8944: real time    3.9421

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1024518E+00  (-0.8246956E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.6639546 magnetization 

  free energy =  -0.143669569068E+04  energy without entropy=  -0.143664978273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6224: real time    3.6228
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7573: real time    3.7868

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1162904E-01  (-0.1231076E-01)
 number of electron     896.0000396 magnetization 
 augmentation part      199.6625908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.2217  2.1220  1.8526  1.8526  1.6996  1.6128  1.6128  1.2517  1.1297  1.1297
  0.8614  0.8403  0.8403  0.7631  0.7631  0.5866  0.5866  0.6406  0.6406  0.4485
  0.4485  0.5271  0.5271  0.2643  0.2643  0.3882  0.3882  0.2784  0.3086  0.3086
  0.5057  0.3949  0.3949  0.4527  0.4527  0.4038  0.4038  0.4287  0.4287

  free energy =  -0.143670731972E+04  energy without entropy=  -0.143666175088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0754
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5109: real time    3.5112
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6380: real time    3.6804

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5247908E-03  (-0.6918964E-03)
 number of electron     896.0000396 magnetization 
 augmentation part      199.6630312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1984  2.1984  1.6283  1.6283  1.6266  1.5028  1.5028  1.1222  1.1222  0.9070
  0.8291  0.8291  0.5614  0.5614  0.6790  0.6790  0.7074  0.7074  0.4302  0.4302
  0.2265  0.5060  0.5060  0.2998  0.3939  0.3939  0.3462  0.3462  0.4843  0.3543
  0.3543  0.4031  0.4031  0.4145  0.4145

  free energy =  -0.143670784451E+04  energy without entropy=  -0.143666216689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1414(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0806
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.4002: real time    2.4031
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4747: real time    2.5112

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5939516E-04  (-0.8101501E-04)
 number of electron     896.0000396 magnetization 
 augmentation part      199.6630312 magnetization 

  free energy =  -0.143670790391E+04  energy without entropy=  -0.143666220855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.06991-17265.71133-17158.83371   -93.36629  -372.92910  -235.90180
  Hartree  2549.12363  2520.35222  2576.12021   -89.16142  -302.83190  -186.37799
  E(xc)   -3989.68946 -3991.32873 -3990.15322     0.77996     0.54199    -0.41969
  Local    2315.87733  2450.10846  2287.92447   188.68229   684.80482   418.09123
  n-local -2686.06463 -2686.06463 -2686.06463     0.00000     0.00000     0.00000
  augment  1408.96762  1408.96762  1408.96762     0.00000     0.00000     0.00000
  Kinetic 10498.61958 10517.33404 10495.22906    -4.04627    -6.09701     0.47991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.86731   -21.97382   -42.44168     2.88828     3.48881    -4.12834
  in kB     -24.76828   -15.60929   -30.14879     2.05171     2.47831    -2.93260
  external pressure =      -23.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.81 kB
  Total+kin.    -9.943       5.897     -10.375       1.657       4.653      -4.679


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70790391 eV

  energy  without entropy=    -1436.66220855  energy(sigma->0) =    -1436.69267212
 
 d Force = 0.1150345E+00[-0.177E-01, 0.248E+00]  d Energy = 0.1146142E+00 0.420E-03
 d Force = 0.7070250E+01[ 0.500E+01, 0.914E+01]  d Ewald  = 0.7070588E+01-0.338E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1244


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.707904  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.309216 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5184: real time    0.6018
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4633.59       4580.44

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6994: real time   16.0593


--------------------------------------- Iteration   1415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0724
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.8335: real time    3.8338
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9599: real time    3.9954

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9469897E-01  (-0.9234020E-02)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6603568 magnetization 

  free energy =  -0.143680254348E+04  energy without entropy=  -0.143677019048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0762
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6555: real time    3.6559
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7849: real time    3.8290

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1210719E-01  (-0.1278539E-01)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6601443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1969  2.1969  1.7227  1.6846  1.6846  1.4780  1.4780  1.1568  1.1568  0.8951
  0.8951  0.8195  0.8195  0.5677  0.5677  0.7336  0.7336  0.6199  0.6199  0.4415
  0.4415  0.2250  0.5900  0.3046  0.3046  0.3396  0.3396  0.5141  0.4227  0.4227
  0.4747  0.4111  0.4111  0.3963  0.3963  0.4229  0.4073

  free energy =  -0.143681465067E+04  energy without entropy=  -0.143678207964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0871
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4504: real time    3.4508
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6010: real time    3.6333

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5991787E-03  (-0.7133135E-03)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6592716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1872  2.1872  1.7246  1.6987  1.6987  1.4958  1.4958  1.1659  1.1659  0.9568
  0.9568  0.8085  0.8085  0.7272  0.7272  0.5765  0.5765  0.6984  0.5457  0.5457
  0.4458  0.4458  0.2183  0.2993  0.2993  0.5349  0.5349  0.3071  0.3071  0.4401
  0.4401  0.4773  0.4053  0.4053  0.3776  0.3776  0.4314  0.3872

  free energy =  -0.143681524985E+04  energy without entropy=  -0.143678257819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1415(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0597: real time    0.0928
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4488: real time    2.4490
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5355: real time    2.5689

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5467092E-04  (-0.7838234E-04)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6592716 magnetization 

  free energy =  -0.143681530452E+04  energy without entropy=  -0.143678263491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.58893-17279.00474-17159.31868   -92.95774  -358.88951  -224.06560
  Hartree  2552.57846  2511.80234  2575.39993   -92.82131  -293.27094  -175.48661
  E(xc)   -3989.58550 -3991.16795 -3989.89934     0.62706     0.55522    -0.31387
  Local    2304.92595  2471.33563  2288.92679   192.68065   662.11294   394.47725
  n-local -2685.74244 -2685.74244 -2685.74244     0.00000     0.00000     0.00000
  augment  1408.98875  1408.98875  1408.98875     0.00000     0.00000     0.00000
  Kinetic 10497.64063 10517.49311 10494.19173    -4.27326    -6.35756     1.40623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.41456   -21.92677   -43.08474     3.25539     4.15014    -3.98260
  in kB     -25.15702   -15.57586   -30.60560     2.31249     2.94809    -2.82907
  external pressure =      -23.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.08 kB
  Total+kin.   -10.323       5.886     -10.803       1.742       5.003      -4.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.81530452 eV

  energy  without entropy=    -1436.78263491  energy(sigma->0) =    -1436.80441465
 
 d Force = 0.1078046E+00[-0.234E-01, 0.239E+00]  d Energy = 0.1074006E+00 0.404E-03
 d Force = 0.6296647E+01[ 0.424E+01, 0.836E+01]  d Ewald  = 0.6297043E+01-0.396E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.815305  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.416617 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5342: real time    0.5862
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4632.75       4579.73

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.8296: real time   16.1604


--------------------------------------- Iteration   1416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0742
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8205: real time    3.8209
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9507: real time    3.9850

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9096756E-01  (-0.9792653E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6587445 magnetization 

  free energy =  -0.143690621741E+04  energy without entropy=  -0.143688504109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0717
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6383: real time    3.6387
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.8044

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1199220E-01  (-0.1262600E-01)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6568103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.3150  2.0989  1.8208  1.6472  1.6472  1.2930  1.1612  1.1612  0.9698  0.9698
  0.9926  0.8548  0.8548  0.7541  0.4892  0.4892  0.6622  0.6622  0.2081  0.5424
  0.5424  0.4679  0.4679  0.4053  0.4053  0.3039  0.3145  0.3145  0.3424  0.3424
  0.5034  0.4212  0.4212  0.4110  0.4348

  free energy =  -0.143691820961E+04  energy without entropy=  -0.143689709189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0887
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4143: real time    3.4146
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5586: real time    3.5966

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5862154E-03  (-0.7108644E-03)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6563908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.3151  2.1216  1.7189  1.7189  1.6632  1.2789  1.1570  1.1570  1.0381  1.0381
  1.0173  0.8453  0.8453  0.8317  0.6415  0.6415  0.4772  0.4772  0.4876  0.4876
  0.5589  0.5589  0.2078  0.4386  0.4386  0.3871  0.3871  0.3305  0.3305  0.3005
  0.3197  0.3665  0.3665  0.4300  0.4300  0.4342

  free energy =  -0.143691879583E+04  energy without entropy=  -0.143689753365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1416(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0739
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4446: real time    2.4448
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5078: real time    2.5464

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3619187E-04  (-0.8602714E-04)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6563908 magnetization 

  free energy =  -0.143691883202E+04  energy without entropy=  -0.143689770594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5743: real time    0.5745
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0652: real time    0.0652
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.88295-17291.26166-17159.27465   -92.35375  -345.10920  -211.36790
  Hartree  2555.55954  2503.71385  2574.87877   -96.11980  -283.88122  -164.06576
  E(xc)   -3989.50359 -3991.00519 -3989.65337     0.48752     0.54562    -0.19860
  Local    2295.14787  2490.92530  2289.13488   196.07650   639.75108   369.58041
  n-local -2685.35196 -2685.35196 -2685.35196     0.00000     0.00000     0.00000
  augment  1409.00570  1409.00570  1409.00570     0.00000     0.00000     0.00000
  Kinetic 10496.66555 10517.64291 10493.26012    -4.56329    -6.52286     2.27923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.99132   -21.96254   -43.63200     3.52718     4.78341    -3.77262
  in kB     -25.56673   -15.60127   -30.99435     2.50556     3.39794    -2.67991
  external pressure =      -24.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.36 kB
  Total+kin.   -10.691       5.783     -11.160       1.778       5.328      -3.929


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.91883202 eV

  energy  without entropy=    -1436.89770594  energy(sigma->0) =    -1436.91178999
 
 d Force = 0.1040346E+00[-0.258E-01, 0.234E+00]  d Energy = 0.1035275E+00 0.507E-03
 d Force = 0.5506571E+01[ 0.345E+01, 0.757E+01]  d Ewald  = 0.5506986E+01-0.415E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1292


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.918832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.520145 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5361: real time    0.6611
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4633.45       4574.81

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7721: real time   16.1464


--------------------------------------- Iteration   1417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0878
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7509: real time    3.7512
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8798: real time    3.9284

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9268092E-01  (-0.5954948E-02)
 number of electron     896.0000093 magnetization 
 augmentation part      199.6540155 magnetization 

  free energy =  -0.143701147674E+04  energy without entropy=  -0.143699979011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0785
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    3.6305: real time    3.6310
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7614: real time    3.8068

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9543652E-02  (-0.1019915E-01)
 number of electron     896.0000094 magnetization 
 augmentation part      199.6516411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.3000  2.0968  1.7605  1.7605  1.7123  1.3422  1.1334  1.1334  1.1607  1.1607
  1.0087  0.8830  0.8830  0.7056  0.7056  0.6113  0.6113  0.4837  0.4837  0.6053
  0.6053  0.2050  0.5153  0.5153  0.2917  0.2917  0.4298  0.4298  0.3009  0.4570
  0.4570  0.3545  0.3545  0.3795  0.3795  0.3681  0.4580  0.4467

  free energy =  -0.143702102039E+04  energy without entropy=  -0.143700932464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0929
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3999: real time    3.4003
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5308: real time    3.5864

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4379868E-03  (-0.5681482E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.6526593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.2778  2.0818  1.7623  1.7623  1.7201  1.3841  1.2141  1.2141  1.1456  1.1456
  1.0087  0.9694  0.9694  0.5495  0.5495  0.7252  0.7252  0.5800  0.5800  0.2016
  0.6078  0.6078  0.4746  0.4746  0.2931  0.2931  0.4874  0.4874  0.3020  0.3798
  0.3798  0.3539  0.3539  0.4465  0.4465  0.3753  0.4355  0.4355  0.4452

  free energy =  -0.143702145838E+04  energy without entropy=  -0.143700964994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1417(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2616: real time    2.2618
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3322: real time    2.3556

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2493183E-04  (-0.6341351E-04)
 number of electron     896.0000094 magnetization 
 augmentation part      199.6526593 magnetization 

  free energy =  -0.143702148331E+04  energy without entropy=  -0.143700979863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.06493-17302.33309-17158.72376   -91.56086  -331.62217  -197.97190
  Hartree  2557.78718  2496.99481  2574.68324   -99.06672  -275.21497  -152.30840
  E(xc)   -3989.44342 -3990.83761 -3989.41718     0.35666     0.51408    -0.08074
  Local    2286.98673  2507.91838  2288.51001   198.85777   618.29154   343.74621
  n-local -2684.89386 -2684.89386 -2684.89386     0.00000     0.00000     0.00000
  augment  1409.02208  1409.02208  1409.02208     0.00000     0.00000     0.00000
  Kinetic 10495.66522 10517.70248 10492.43285    -4.87121    -6.53626     3.09020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.57248   -22.05829   -44.01809     3.71564     5.43221    -3.52463
  in kB     -25.97956   -15.66929   -31.26861     2.63944     3.85881    -2.50375
  external pressure =      -24.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.61 kB
  Total+kin.   -11.029       5.605     -11.400       1.777       5.665      -3.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02148331 eV

  energy  without entropy=    -1437.00979863  energy(sigma->0) =    -1437.01758842
 
 d Force = 0.1031612E+00[-0.255E-01, 0.232E+00]  d Energy = 0.1026513E+00 0.510E-03
 d Force = 0.4702297E+01[ 0.264E+01, 0.676E+01]  d Ewald  = 0.4702725E+01-0.428E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.021483  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.622796 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5372: real time    0.6013
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4631.91       4580.30

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4733: real time   15.8181


--------------------------------------- Iteration   1418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0849
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7862: real time    3.7874
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9156: real time    3.9619

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9498688E-01  (-0.4433265E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6507724 magnetization 

  free energy =  -0.143711644526E+04  energy without entropy=  -0.143711173637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0857
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6763: real time    3.6767
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8566

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8167875E-02  (-0.8821662E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6505226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2915  2.1135  1.9775  1.7008  1.7008  1.2628  1.2628  1.0744  1.0744  0.8145
  0.8145  0.9913  0.9913  0.7693  0.6852  0.6852  0.4799  0.4799  0.5496  0.5496
  0.5081  0.5081  0.2939  0.2939  0.3769  0.3769  0.4508  0.4508  0.2912  0.2912
  0.4583  0.4138  0.4138  0.3068  0.3322  0.3823

  free energy =  -0.143712461313E+04  energy without entropy=  -0.143712000788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0720
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3438: real time    3.3441
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4725: real time    3.5100

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3382473E-03  (-0.4832927E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6501919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2916  2.1134  1.9827  1.7260  1.7260  1.3087  1.3087  1.1135  1.1135  0.7909
  0.7909  0.9410  0.9410  0.7142  0.7142  0.7154  0.7154  0.6499  0.4722  0.4722
  0.5074  0.5074  0.2910  0.2910  0.2753  0.2753  0.3810  0.3810  0.4601  0.4601
  0.3147  0.3639  0.3639  0.4158  0.4158  0.4426  0.4426

  free energy =  -0.143712495138E+04  energy without entropy=  -0.143712017457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1418(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0727
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2262: real time    2.2277
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3020: real time    2.3286

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2922991E-04  (-0.5448010E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6501919 magnetization 

  free energy =  -0.143712498061E+04  energy without entropy=  -0.143712028120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0369
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.23348-17312.06272-17157.71050   -90.59222  -318.46285  -184.04678
  Hartree  2559.46369  2491.66148  2575.15693  -101.66960  -266.92362  -140.49199
  E(xc)   -3989.38595 -3990.65003 -3989.17976     0.23480     0.46684     0.03781
  Local    2280.46117  2522.27568  2286.81310   201.04133   597.43143   317.42008
  n-local -2684.31834 -2684.31834 -2684.31834     0.00000     0.00000     0.00000
  augment  1409.07602  1409.07602  1409.07602     0.00000     0.00000     0.00000
  Kinetic 10494.57115 10517.60132 10491.74106    -5.18871    -6.40535     3.84092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.99722   -22.04807   -44.05297     3.82560     6.10645    -3.23996
  in kB     -26.28128   -15.66203   -31.29339     2.71755     4.33777    -2.30153
  external pressure =      -24.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.71 kB
  Total+kin.   -11.225       5.473     -11.391       1.743       6.026      -3.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.12498061 eV

  energy  without entropy=    -1437.12028120  energy(sigma->0) =    -1437.12341414
 
 d Force = 0.1040079E+00[-0.242E-01, 0.232E+00]  d Energy = 0.1034973E+00 0.511E-03
 d Force = 0.3884753E+01[ 0.183E+01, 0.594E+01]  d Ewald  = 0.3885179E+01-0.426E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.124981  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.726293 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5295: real time    0.6290
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4630.92       4576.92

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4540: real time   15.8113


--------------------------------------- Iteration   1419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0817
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7633: real time    3.7636
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8914: real time    3.9361

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9684352E-01  (-0.4477521E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6490002 magnetization 

  free energy =  -0.143722179490E+04  energy without entropy=  -0.143722145640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0979
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6565: real time    3.6568
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8497

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8472076E-02  (-0.9140291E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6465574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.2954  2.1171  1.9838  1.7754  1.7754  1.3820  1.3820  1.1385  1.1385  0.8033
  0.8033  0.9313  0.9313  0.9308  0.9308  0.6955  0.6955  0.4710  0.4710  0.6094
  0.6094  0.5204  0.5204  0.2447  0.4590  0.4590  0.3021  0.3021  0.2838  0.2948
  0.3440  0.3440  0.3384  0.4586  0.4586  0.4108  0.4108  0.4235  0.4153

  free energy =  -0.143723026698E+04  energy without entropy=  -0.143722998227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0785
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3535: real time    3.3538
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4973: real time    3.5262

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3424272E-03  (-0.4857483E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6469840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1422  2.1422  1.9978  1.6256  1.6256  1.2624  1.2624  1.0521  1.0521  1.0955
  0.9031  0.9031  0.7334  0.7334  0.6738  0.6738  0.5405  0.5405  0.5143  0.5143
  0.4391  0.4391  0.2435  0.2435  0.3187  0.3187  0.2899  0.3106  0.4224  0.4224
  0.4157  0.4157  0.4558  0.4259  0.3949

  free energy =  -0.143723060941E+04  energy without entropy=  -0.143723024930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1419(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0733
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2288: real time    2.2291
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2912: real time    2.3300

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2799390E-04  (-0.5616059E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.6469840 magnetization 

  free energy =  -0.143723063740E+04  energy without entropy=  -0.143723027212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17127.46832-17320.29260-17156.30109   -89.47058  -305.66658  -169.76258
  Hartree  2560.29682  2487.56980  2575.69215  -104.02110  -258.98733  -128.54574
  E(xc)   -3989.33650 -3990.43996 -3988.94569     0.12710     0.40235     0.15452
  Local    2275.79271  2533.87288  2284.56913   202.78010   577.07718   290.66716
  n-local -2683.66870 -2683.66870 -2683.66870     0.00000     0.00000     0.00000
  augment  1409.14600  1409.14600  1409.14600     0.00000     0.00000     0.00000
  Kinetic 10493.45713 10517.31803 10491.28143    -5.50122    -6.11572     4.51455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.41233   -22.12602   -43.85825     3.91430     6.70990    -2.97209
  in kB     -26.57615   -15.71740   -31.15507     2.78055     4.76644    -2.11125
  external pressure =      -24.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.78 kB
  Total+kin.   -11.386       5.251     -11.220       1.717       6.348      -2.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.23063740 eV

  energy  without entropy=    -1437.23027212  energy(sigma->0) =    -1437.23051564
 
 d Force = 0.1057818E+00[-0.219E-01, 0.233E+00]  d Energy = 0.1056568E+00 0.125E-03
 d Force = 0.3054843E+01[ 0.996E+00, 0.511E+01]  d Ewald  = 0.3055268E+01-0.425E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.230637  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.831950 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5363: real time    0.6087
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4629.66       4573.97

    ORTHCH:  cpu time    0.2583: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4289: real time   15.8012


--------------------------------------- Iteration   1420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7538: real time    3.7542
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.8853: real time    3.9224

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9803740E-01  (-0.5639989E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6450793 magnetization 

  free energy =  -0.143732864680E+04  energy without entropy=  -0.143733010526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0785
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6464: real time    3.6467
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8202

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9837229E-02  (-0.1051040E-01)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6430718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.3125  2.1169  1.8500  1.8228  1.6220  1.6220  1.0962  1.0962  1.1244  1.1244
  0.7571  0.7571  0.9299  0.8122  0.8122  0.6681  0.6681  0.4994  0.4994  0.5492
  0.5492  0.5521  0.5521  0.2545  0.2545  0.2636  0.3053  0.3053  0.4066  0.4066
  0.3745  0.3745  0.4509  0.4509  0.4162  0.4162  0.3850

  free energy =  -0.143733848403E+04  energy without entropy=  -0.143733996245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3270: real time    3.3288
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4564: real time    3.4889

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4391937E-03  (-0.5510316E-03)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6431546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.2999  2.1122  1.8893  1.8893  1.7930  1.4969  1.1214  1.1214  1.1477  1.1477
  0.8965  0.8965  0.7729  0.7729  0.8899  0.7189  0.5033  0.5033  0.5609  0.5609
  0.5515  0.5515  0.5415  0.5415  0.2510  0.2510  0.2674  0.3424  0.3424  0.3881
  0.3881  0.4623  0.4623  0.4136  0.4136  0.3386  0.3720  0.3720

  free energy =  -0.143733892323E+04  energy without entropy=  -0.143734041166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1420(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1002
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3778: real time    2.3780
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4431: real time    2.5061

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3670008E-04  (-0.6515499E-04)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6431546 magnetization 

  free energy =  -0.143733895993E+04  energy without entropy=  -0.143734043300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0639: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.83201-17326.86642-17154.57860   -88.23047  -293.26856  -155.28434
  Hartree  2560.56425  2484.61278  2576.39388  -106.09407  -251.43647  -116.64501
  E(xc)   -3989.30856 -3990.23282 -3988.73439     0.03136     0.32507     0.27143
  Local    2272.75060  2542.62040  2281.72211   204.05750   557.27964   263.87856
  n-local -2682.93840 -2682.93840 -2682.93840     0.00000     0.00000     0.00000
  augment  1409.19257  1409.19257  1409.19257     0.00000     0.00000     0.00000
  Kinetic 10492.24483 10516.78681 10491.03712    -5.77871    -5.70975     5.08622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.95820   -22.45655   -43.53718     3.98562     7.18993    -2.69313
  in kB     -26.96392   -15.95219   -30.92700     2.83122     5.10742    -1.91309
  external pressure =      -24.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.92 kB
  Total+kin.   -11.613       4.826     -10.960       1.703       6.597      -2.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.33895993 eV

  energy  without entropy=    -1437.34043300  energy(sigma->0) =    -1437.33945095
 
 d Force = 0.1083600E+00[-0.187E-01, 0.235E+00]  d Energy = 0.1083225E+00 0.374E-04
 d Force = 0.2214419E+01[ 0.153E+00, 0.428E+01]  d Ewald  = 0.2214823E+01-0.404E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.338960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.940273 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5440: real time    0.6608
    FEWALD:  cpu time    0.0089: real time    0.0113

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4627.97       4574.11

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5360: real time   15.9668


--------------------------------------- Iteration   1421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8010: real time    3.8014
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9322: real time    3.9586

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1004397E+00  (-0.5819741E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.6394719 magnetization 

  free energy =  -0.143743936293E+04  energy without entropy=  -0.143743978761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1080
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6724: real time    3.6727
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8042: real time    3.8762

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1005673E-01  (-0.1070511E-01)
 number of electron     895.9999832 magnetization 
 augmentation part      199.6387018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.1153  2.1153  1.8342  1.8342  1.3304  1.3304  1.1047  1.1047  1.1247  1.1247
  1.0157  0.7345  0.7345  0.7086  0.7086  0.5745  0.5745  0.5245  0.5245  0.5694
  0.2426  0.4973  0.4973  0.2883  0.2883  0.3304  0.3304  0.4125  0.4125  0.3802
  0.3802  0.3623  0.4196  0.4196  0.4107

  free energy =  -0.143744941966E+04  energy without entropy=  -0.143745016216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0935
    SETDIJ:  cpu time    0.0251: real time    0.0273
     EDDAV:  cpu time    3.4556: real time    3.4559
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5982: real time    3.6449

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4301625E-03  (-0.5978975E-03)
 number of electron     895.9999832 magnetization 
 augmentation part      199.6380924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1295  2.1295  1.8536  1.8536  1.3377  1.3377  1.1006  1.1006  1.1250  1.1250
  1.0274  0.7351  0.7351  0.8053  0.8053  0.5877  0.5877  0.5317  0.5317  0.5319
  0.5017  0.5017  0.4081  0.4081  0.2599  0.2873  0.2873  0.4476  0.4174  0.4174
  0.3434  0.3434  0.3232  0.3711  0.3711  0.3796

  free energy =  -0.143744984982E+04  energy without entropy=  -0.143745054036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1421(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0736
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3116: real time    2.3119
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3751: real time    2.4131

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1231713E-04  (-0.6914607E-04)
 number of electron     895.9999832 magnetization 
 augmentation part      199.6380924 magnetization 

  free energy =  -0.143744986214E+04  energy without entropy=  -0.143745063165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0376
    FORNL :  cpu time    0.5559: real time    0.5565
    STRESS:  cpu time    0.2012: real time    0.2013
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.36921-17331.63778-17152.63547   -86.92053  -281.30147  -140.76692
  Hartree  2559.79180  2483.04016  2577.19883  -107.84940  -244.18051  -104.89770
  E(xc)   -3989.29060 -3990.02339 -3988.53944    -0.05215     0.23900     0.38648
  Local    2271.89569  2548.14208  2278.41699   204.86810   537.95934   237.26362
  n-local -2682.13728 -2682.13728 -2682.13728     0.00000     0.00000     0.00000
  augment  1409.22788  1409.22788  1409.22788     0.00000     0.00000     0.00000
  Kinetic 10490.95931 10516.03280 10491.05270    -5.99211    -5.21896     5.53831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.55387   -22.98700   -43.04726     4.05392     7.49740    -2.47621
  in kB     -27.38706   -16.32900   -30.57897     2.87973     5.32584    -1.75900
  external pressure =      -24.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.07 kB
  Total+kin.   -11.852       4.239     -10.585       1.711       6.739      -1.666


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.44986214 eV

  energy  without entropy=    -1437.45063165  energy(sigma->0) =    -1437.45011864
 
 d Force = 0.1111816E+00[-0.157E-01, 0.238E+00]  d Energy = 0.1109022E+00 0.279E-03
 d Force = 0.1365017E+01[-0.700E+00, 0.343E+01]  d Ewald  = 0.1365384E+01-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.449862  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.051175 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.5816
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4629.09       4572.14

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6627: real time   15.9841


--------------------------------------- Iteration   1422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0665
    SETDIJ:  cpu time    0.0257: real time    0.0272
     EDDAV:  cpu time    3.7644: real time    3.7647
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8946: real time    3.9228

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1031201E+00  (-0.5395631E-02)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6338475 magnetization 

  free energy =  -0.143755296994E+04  energy without entropy=  -0.143755099646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6884: real time    3.6888
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8200: real time    3.8531

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9143495E-02  (-0.9834249E-02)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6326982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1267  2.1267  1.9823  1.8124  1.3743  1.3743  1.1103  1.1103  1.1334  1.1334
  1.0955  0.9213  0.9213  0.7123  0.7123  0.6673  0.6188  0.6188  0.5096  0.5096
  0.5172  0.5172  0.4885  0.4885  0.3097  0.3097  0.3668  0.3668  0.2654  0.2913
  0.2913  0.4877  0.4214  0.4214  0.4554  0.4284  0.3464  0.3584

  free energy =  -0.143756211343E+04  energy without entropy=  -0.143755986369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0803
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.3984: real time    3.4009
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5456: real time    3.5775

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3461261E-03  (-0.5436493E-03)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6329459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.1526  2.1526  2.0644  1.8535  1.3609  1.3609  1.1065  1.1065  1.1263  1.1263
  1.1341  0.9699  0.9699  0.6986  0.6986  0.6664  0.6218  0.6218  0.5531  0.5531
  0.5264  0.5264  0.3887  0.3887  0.4830  0.4830  0.2671  0.2671  0.3025  0.3025
  0.3942  0.3942  0.4554  0.4554  0.4331  0.3291  0.3291  0.3715  0.3715

  free energy =  -0.143756245956E+04  energy without entropy=  -0.143756052032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1422(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0798
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2079: real time    2.2082
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2879: real time    2.3147

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2571037E-04  (-0.6235285E-04)
 number of electron     896.0000023 magnetization 
 augmentation part      199.6329459 magnetization 

  free energy =  -0.143756248527E+04  energy without entropy=  -0.143756035145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5537: real time    0.5539
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.10809-17334.47310-17150.56847   -85.60194  -269.79668  -126.35324
  Hartree  2558.02643  2483.14854  2578.75177  -109.39543  -237.33428   -93.45151
  E(xc)   -3989.27540 -3989.80098 -3988.35457    -0.12957     0.15461     0.49789
  Local    2273.27510  2550.12645  2274.12580   205.36040   519.40892   211.15570
  n-local -2681.29040 -2681.29040 -2681.29040     0.00000     0.00000     0.00000
  augment  1409.27376  1409.27376  1409.27376     0.00000     0.00000     0.00000
  Kinetic 10489.61501 10515.09362 10491.31711    -6.08336    -4.70213     5.85011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.11508   -23.55359   -42.37648     4.15010     7.73045    -2.30106
  in kB     -27.78571   -16.73149   -30.10248     2.94806     5.49139    -1.63457
  external pressure =      -24.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.17 kB
  Total+kin.   -12.046       3.611     -10.084       1.763       6.845      -1.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.56248527 eV

  energy  without entropy=    -1437.56035145  energy(sigma->0) =    -1437.56177400
 
 d Force = 0.1130606E+00[-0.141E-01, 0.240E+00]  d Energy = 0.1126231E+00 0.437E-03
 d Force = 0.5069641E+00[-0.156E+01, 0.258E+01]  d Ewald  = 0.5072875E+00-0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1526


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.562485  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.163798 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5366: real time    0.6482
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4629.38       4575.80

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5009: real time   15.8804


--------------------------------------- Iteration   1423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0691
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7772: real time    3.7775
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0619
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9084: real time    3.9398

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1038047E+00  (-0.5409978E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6301535 magnetization 

  free energy =  -0.143766626425E+04  energy without entropy=  -0.143765894262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0807
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6627: real time    3.6630
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8025: real time    3.8420

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8796399E-02  (-0.9492234E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6290821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.0982  2.0982  1.9750  1.6877  1.3920  1.3920  1.1088  1.1088  0.9840  0.9840
  0.8612  0.8612  0.8906  0.6653  0.6653  0.6572  0.6170  0.4898  0.4898  0.4146
  0.4146  0.2276  0.5173  0.5173  0.2918  0.2918  0.2907  0.3333  0.3333  0.3950
  0.3950  0.5187  0.4653  0.4653  0.4233  0.4005

  free energy =  -0.143767506065E+04  energy without entropy=  -0.143766808476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0820
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3339: real time    3.3342
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.4731: real time    3.5116

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3558720E-03  (-0.4924741E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6281625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1461  2.1461  1.7848  1.7848  1.3712  1.3712  1.1792  1.1792  0.9666  0.9666
  0.8844  0.8844  0.8197  0.8197  0.6315  0.6315  0.6044  0.6044  0.5300  0.5300
  0.6054  0.2087  0.4007  0.4007  0.4171  0.4171  0.3045  0.3045  0.3480  0.3480
  0.3475  0.3475  0.4550  0.4550  0.4182  0.4182  0.4417

  free energy =  -0.143767541652E+04  energy without entropy=  -0.143766839335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1423(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.1575: real time    2.1577
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2331: real time    2.2545

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2755956E-04  (-0.4986465E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6281625 magnetization 

  free energy =  -0.143767544408E+04  energy without entropy=  -0.143766855517E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0353: real time    0.0353
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.05966-17335.25825-17148.47139   -84.34869  -258.78398  -112.17143
  Hartree  2555.83824  2484.67106  2580.14108  -110.62746  -231.14617   -82.46703
  E(xc)   -3989.26304 -3989.56921 -3988.17790    -0.19981     0.06855     0.60888
  Local    2276.31008  2548.73088  2269.90338   205.47565   501.88889   185.86979
  n-local -2680.39124 -2680.39124 -2680.39124     0.00000     0.00000     0.00000
  augment  1409.34036  1409.34036  1409.34036     0.00000     0.00000     0.00000
  Kinetic 10488.22992 10513.97067 10491.79850    -6.01844    -4.18159     6.00906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.62682   -24.13720   -41.48868     4.28125     7.84570    -2.15073
  in kB     -28.14924   -17.14606   -29.47182     3.04122     5.57326    -1.52779
  external pressure =      -24.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.22 kB
  Total+kin.   -12.190       2.959      -9.435       1.864       6.884      -0.953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.67544408 eV

  energy  without entropy=    -1437.66855517  energy(sigma->0) =    -1437.67314778
 
 d Force = 0.1133838E+00[-0.139E-01, 0.241E+00]  d Energy = 0.1129588E+00 0.425E-03
 d Force =-0.3606438E+00[-0.244E+01, 0.172E+01]  d Ewald  =-0.3603592E+00-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1269


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.675444  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.276757 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5305: real time    0.6063
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4630.64       4578.33

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3564: real time   15.6849


--------------------------------------- Iteration   1424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0763
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.7300: real time    3.7304
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8599: real time    3.8981

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1035335E+00  (-0.4455910E-02)
 number of electron     896.0000084 magnetization 
 augmentation part      199.6251586 magnetization 

  free energy =  -0.143777894997E+04  energy without entropy=  -0.143776564303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0805
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6263: real time    3.6268
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7747: real time    3.8043

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7807237E-02  (-0.8458409E-02)
 number of electron     896.0000084 magnetization 
 augmentation part      199.6231168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1572  2.1572  1.7905  1.7905  1.3600  1.3600  1.2309  1.2309  1.0704  1.0704
  0.8727  0.8727  0.7267  0.7267  0.7881  0.7881  0.7775  0.7775  0.6162  0.5040
  0.5040  0.2068  0.4067  0.4067  0.4834  0.4834  0.2994  0.2994  0.3268  0.3268
  0.3795  0.3795  0.3279  0.4341  0.4341  0.4756  0.4401  0.4401  0.4533

  free energy =  -0.143778675721E+04  energy without entropy=  -0.143777335603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0706
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3141: real time    3.3145
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4566: real time    3.4825

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2936606E-03  (-0.4405174E-03)
 number of electron     896.0000084 magnetization 
 augmentation part      199.6231436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1268  2.1268  1.6289  1.6289  1.3059  1.3059  1.1246  1.1246  0.8829  0.8829
  0.9729  0.9729  0.8082  0.8082  0.6432  0.6432  0.6700  0.6700  0.1875  0.5908
  0.5094  0.5094  0.4030  0.4030  0.2905  0.2905  0.3693  0.3693  0.3295  0.3608
  0.3608  0.4228  0.4228  0.3994  0.4395

  free energy =  -0.143778705087E+04  energy without entropy=  -0.143777356407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1424(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0752
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.1592: real time    2.1595
       DOS:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2370: real time    2.2624

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3377630E-04  (-0.4977609E-04)
 number of electron     896.0000084 magnetization 
 augmentation part      199.6231436 magnetization 

  free energy =  -0.143778708465E+04  energy without entropy=  -0.143777364639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5538: real time    0.5542
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.21703-17333.90212-17146.43275   -83.24588  -248.29055   -98.33455
  Hartree  2552.76467  2487.80538  2581.65699  -111.71138  -225.27841   -71.90191
  E(xc)   -3989.25664 -3989.33083 -3988.01067    -0.26027    -0.01585     0.71594
  Local    2281.41705  2543.68686  2265.56669   205.48959   485.10596   161.42614
  n-local -2679.46466 -2679.46466 -2679.46466     0.00000     0.00000     0.00000
  augment  1409.41189  1409.41189  1409.41189     0.00000     0.00000     0.00000
  Kinetic 10486.82989 10512.71031 10492.42033    -5.78021    -3.69399     6.01338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.14632   -24.71466   -40.48367     4.49185     7.82717    -2.08099
  in kB     -28.51827   -17.55626   -28.75790     3.19082     5.56009    -1.47825
  external pressure =      -24.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.24 kB
  Total+kin.   -12.328       2.304      -8.709       2.044       6.840      -0.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.78708465 eV

  energy  without entropy=    -1437.77364639  energy(sigma->0) =    -1437.78260523
 
 d Force = 0.1119670E+00[-0.155E-01, 0.239E+00]  d Energy = 0.1116406E+00 0.326E-03
 d Force =-0.1237610E+01[-0.332E+01, 0.846E+00]  d Ewald  =-0.1237368E+01-0.243E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.787085  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.388397 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5218: real time    0.6421
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4629.66       4580.58

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2672: real time   15.6006


--------------------------------------- Iteration   1425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0875
    SETDIJ:  cpu time    0.0248: real time    0.0265
     EDDAV:  cpu time    3.7266: real time    3.7271
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0610: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.9085

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9958047E-01  (-0.4872207E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.6186764 magnetization 

  free energy =  -0.143788663134E+04  energy without entropy=  -0.143786540417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0740
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6335: real time    3.6339
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0616
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.8030

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8319145E-02  (-0.9016127E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6147588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1386  2.1386  1.7149  1.7149  1.4823  1.1824  1.1824  1.1764  0.8997  0.8997
  0.9514  0.9514  0.9013  0.7048  0.7048  0.7716  0.7716  0.5845  0.5845  0.1801
  0.5837  0.5837  0.4088  0.4088  0.4854  0.4854  0.3656  0.3656  0.2881  0.2881
  0.4140  0.4140  0.3854  0.3854  0.4105  0.3346  0.3570

  free energy =  -0.143789495048E+04  energy without entropy=  -0.143787387358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0732
    SETDIJ:  cpu time    0.0304: real time    0.0305
     EDDAV:  cpu time    3.4057: real time    3.4062
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5560: real time    3.5809

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3347054E-03  (-0.4748448E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6175975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.1268  2.1268  1.6862  1.6862  1.4828  1.3353  1.3353  1.1124  1.0463  0.9012
  0.9012  0.9364  0.9364  0.7747  0.7747  0.7353  0.7353  0.5748  0.5748  0.1532
  0.5837  0.5837  0.4442  0.4442  0.5589  0.3885  0.3885  0.3859  0.3859  0.2885
  0.4081  0.4081  0.4186  0.3324  0.3324  0.3638  0.3638  0.3647

  free energy =  -0.143789528519E+04  energy without entropy=  -0.143787399935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1425(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0932
    SETDIJ:  cpu time    0.0244: real time    0.0248
     EDDAV:  cpu time    2.2000: real time    2.2002
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2829: real time    2.3218

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1819718E-04  (-0.5223862E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6175975 magnetization 

  free energy =  -0.143789530339E+04  energy without entropy=  -0.143787407944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5561: real time    0.5573
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.55790-17330.34037-17144.52957   -82.38843  -238.34067   -84.94034
  Hartree  2548.64830  2492.39774  2583.41464  -112.72576  -219.97475   -62.00121
  E(xc)   -3989.25847 -3989.10543 -3987.85404    -0.31313    -0.09269     0.81825
  Local    2288.69949  2534.96149  2261.00574   205.55726   469.42500   138.20374
  n-local -2678.51772 -2678.51772 -2678.51772     0.00000     0.00000     0.00000
  augment  1409.46793  1409.46793  1409.46793     0.00000     0.00000     0.00000
  Kinetic 10485.42845 10511.43456 10493.10143    -5.36799    -3.27897     5.87958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.72139   -25.33328   -39.54307     4.76195     7.73792    -2.03999
  in kB     -28.92677   -17.99570   -28.08974     3.38269     5.49669    -1.44912
  external pressure =      -25.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.30 kB
  Total+kin.   -12.499       1.617      -8.033       2.289       6.758      -0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.89530339 eV

  energy  without entropy=    -1437.87407944  energy(sigma->0) =    -1437.88822874
 
 d Force = 0.1084696E+00[-0.193E-01, 0.236E+00]  d Energy = 0.1082187E+00 0.251E-03
 d Force =-0.2124211E+01[-0.422E+01,-0.320E-01]  d Ewald  =-0.2124006E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1355


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.895303  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.496616 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5167: real time    0.6289
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4629.38       4582.27

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4173: real time   15.7939


--------------------------------------- Iteration   1426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0638
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7760: real time    3.7763
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9044: real time    3.9296

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9337556E-01  (-0.5224925E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6131792 magnetization 

  free energy =  -0.143798866075E+04  energy without entropy=  -0.143795869885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0717
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6904: real time    3.6907
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8572

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8580004E-02  (-0.9220878E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6097322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1358  2.1358  1.8786  1.8786  1.5490  1.2844  1.0756  1.0756  1.0697  1.0697
  0.8928  0.8928  0.7406  0.6931  0.6931  0.1493  0.5812  0.5812  0.5545  0.5545
  0.3831  0.3831  0.4103  0.4103  0.4756  0.4756  0.4753  0.4079  0.4079  0.2776
  0.3498  0.3498  0.3113  0.4034  0.3683

  free energy =  -0.143799724076E+04  energy without entropy=  -0.143796704028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0622
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3357: real time    3.3361
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4657: real time    3.4940

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3359064E-03  (-0.4562051E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6105766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1620  2.1620  1.8552  1.8552  1.5797  1.3274  1.0945  1.0945  1.0554  1.0554
  0.9500  0.9500  0.7328  0.7034  0.7034  0.1651  0.5456  0.5456  0.5818  0.5818
  0.4087  0.4087  0.5699  0.5699  0.3513  0.3513  0.3021  0.3021  0.4019  0.4019
  0.4360  0.4360  0.3589  0.3589  0.4119  0.3744

  free energy =  -0.143799757666E+04  energy without entropy=  -0.143796761729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1426(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0737
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3099: real time    2.3101
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3877: real time    2.4109

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2696331E-04  (-0.4963582E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6105766 magnetization 

  free energy =  -0.143799760363E+04  energy without entropy=  -0.143796763431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.04611-17324.53898-17142.82130   -81.87775  -228.95562   -72.07180
  Hartree  2543.94680  2498.39152  2584.93394  -113.69419  -215.15090   -52.67538
  E(xc)   -3989.27171 -3988.89739 -3987.71253    -0.35435    -0.16750     0.91454
  Local    2297.62558  2522.58549  2256.79545   205.80977   454.76566   116.18074
  n-local -2677.53691 -2677.53691 -2677.53691     0.00000     0.00000     0.00000
  augment  1409.50232  1409.50232  1409.50232     0.00000     0.00000     0.00000
  Kinetic 10484.08444 10510.16554 10493.77787    -4.80680    -2.94055     5.62814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.32707   -25.95989   -38.69263     5.07668     7.55108    -2.02377
  in kB     -29.35702   -18.44082   -27.48563     3.60626     5.36397    -1.43760
  external pressure =      -25.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.40 kB
  Total+kin.   -12.690       0.927      -7.427       2.586       6.613      -0.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.99760363 eV

  energy  without entropy=    -1437.96763431  energy(sigma->0) =    -1437.98761386
 
 d Force = 0.1025874E+00[-0.254E-01, 0.231E+00]  d Energy = 0.1023002E+00 0.287E-03
 d Force =-0.3021300E+01[-0.512E+01,-0.919E+00]  d Ewald  =-0.3021136E+01-0.163E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.997604  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.598916 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5327: real time    0.6004
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4629.23       4582.69

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5266: real time   15.8292


--------------------------------------- Iteration   1427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1250
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7686: real time    3.7690
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0591: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8947: real time    3.9861

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8425914E-01  (-0.5790040E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6074539 magnetization 

  free energy =  -0.143808183580E+04  energy without entropy=  -0.143804205147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0916
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6745: real time    3.6748
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8211: real time    3.8615

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8585053E-02  (-0.9284165E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6051595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1030  2.1030  1.9457  1.7098  1.7098  1.4068  1.2225  1.2225  1.0029  1.0029
  1.0545  1.0545  0.6153  0.6153  0.7684  0.6872  0.6872  0.6555  0.6555  0.1719
  0.4519  0.4519  0.5439  0.5439  0.3727  0.3727  0.2815  0.5149  0.3167  0.3167
  0.4162  0.4162  0.3855  0.3855  0.4753  0.4236  0.4236  0.3974

  free energy =  -0.143809042086E+04  energy without entropy=  -0.143805081447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0677
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3098: real time    3.3100
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4471: real time    3.4734

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3430051E-03  (-0.4930641E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6057907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0860  2.0860  2.0449  1.7076  1.7076  1.3269  1.2410  1.2410  1.1121  1.1121
  0.9892  0.9892  0.6603  0.6603  0.7765  0.6930  0.6930  0.6574  0.6574  0.1702
  0.5236  0.5236  0.6063  0.4376  0.4376  0.3998  0.3998  0.2712  0.3129  0.3129
  0.4844  0.3966  0.3966  0.4205  0.4205  0.3614  0.3614  0.4209  0.3986

  free energy =  -0.143809076386E+04  energy without entropy=  -0.143805124357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1427(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0702: real time    0.1002
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2350: real time    2.2352
       DOS:  cpu time    0.0017: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3326: real time    2.3653

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1650923E-04  (-0.5516719E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.6057907 magnetization 

  free energy =  -0.143809078037E+04  energy without entropy=  -0.143805123004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.63105-17316.49478-17141.35083   -81.81946  -220.15391   -59.79926
  Hartree  2538.71240  2506.06645  2586.68307  -114.74933  -210.95969   -44.09865
  E(xc)   -3989.28254 -3988.69582 -3987.57004    -0.38154    -0.24411     1.00173
  Local    2308.27482  2506.47522  2252.70931   206.52783   441.38166    95.59321
  n-local -2676.56636 -2676.56636 -2676.56636     0.00000     0.00000     0.00000
  augment  1409.57153  1409.57153  1409.57153     0.00000     0.00000     0.00000
  Kinetic 10482.83020 10508.98967 10494.38321    -4.13293    -2.66679     5.29823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.72247   -26.28557   -37.77158     5.44457     7.35716    -2.00473
  in kB     -29.63790   -18.67217   -26.83135     3.86759     5.22622    -1.42408
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.35 kB
  Total+kin.   -12.734       0.457      -6.776       2.940       6.467      -0.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.09078037 eV

  energy  without entropy=    -1438.05123004  energy(sigma->0) =    -1438.07759693
 
 d Force = 0.9370379E-01[-0.349E-01, 0.222E+00]  d Energy = 0.9317674E-01 0.527E-03
 d Force =-0.3929804E+01[-0.604E+01,-0.182E+01]  d Ewald  =-0.3929660E+01-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0947


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.090780  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.692093 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5328: real time    0.6145
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4627.27       4582.97

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4367: real time   15.8133


--------------------------------------- Iteration   1428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1643
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7509: real time    3.7512
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8761: real time    4.0051

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7159188E-01  (-0.5535626E-02)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6048759 magnetization 

  free energy =  -0.143816235574E+04  energy without entropy=  -0.143811280921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0659
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6767: real time    3.6788
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8141: real time    3.8375

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8703391E-02  (-0.9383278E-02)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6005410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2236  2.2236  1.8012  1.8012  1.7235  1.7235  1.0655  1.0655  1.0980  1.0980
  0.9557  0.7485  0.7485  0.7222  0.7222  0.7100  0.5524  0.5524  0.6120  0.4102
  0.4102  0.4834  0.4834  0.2350  0.3360  0.3360  0.3944  0.3944  0.3178  0.3178
  0.3346  0.3346  0.4535  0.4535  0.4200  0.3898

  free energy =  -0.143817105913E+04  energy without entropy=  -0.143812147562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4453: real time    3.4456
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5844: real time    3.6080

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3591029E-03  (-0.4908407E-03)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6015501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2446  2.2446  1.9180  1.9180  1.7474  1.5931  1.1389  1.1389  1.0594  1.0594
  0.9903  0.7519  0.7519  0.7157  0.7157  0.6941  0.6432  0.6432  0.2227  0.4052
  0.4052  0.5118  0.5118  0.4613  0.4613  0.5155  0.3349  0.3349  0.3872  0.3872
  0.3113  0.3113  0.3338  0.4366  0.4300  0.4300  0.3918

  free energy =  -0.143817141823E+04  energy without entropy=  -0.143812194306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1428(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0663: real time    0.0957
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2476: real time    2.2478
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3418: real time    2.3760

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3680820E-04  (-0.5146743E-04)
 number of electron     896.0000371 magnetization 
 augmentation part      199.6015501 magnetization 

  free energy =  -0.143817145504E+04  energy without entropy=  -0.143812193679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.24845-17306.23372-17140.14462   -82.31877  -211.95330   -48.18183
  Hartree  2532.80086  2515.43846  2588.52069  -115.82653  -207.38195   -36.21134
  E(xc)   -3989.30016 -3988.51436 -3987.43860    -0.39656    -0.32201     1.07690
  Local    2320.67363  2486.52621  2248.91367   207.70532   429.26247    76.40474
  n-local -2675.62357 -2675.62357 -2675.62357     0.00000     0.00000     0.00000
  augment  1409.64881  1409.64881  1409.64881     0.00000     0.00000     0.00000
  Kinetic 10481.69044 10507.93624 10494.87781    -3.36920    -2.46581     4.92731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.98993   -26.45341   -36.87729     5.79426     7.13939    -1.98422
  in kB     -29.82789   -18.79140   -26.19609     4.11600     5.07153    -1.40951
  external pressure =      -24.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.24 kB
  Total+kin.   -12.695       0.110      -6.150       3.298       6.303      -0.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17145504 eV

  energy  without entropy=    -1438.12193679  energy(sigma->0) =    -1438.15494896
 
 d Force = 0.8110354E-01[-0.484E-01, 0.211E+00]  d Energy = 0.8067467E-01 0.429E-03
 d Force =-0.4849592E+01[-0.697E+01,-0.273E+01]  d Ewald  =-0.4849478E+01-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.171455  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.772768 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5265: real time    0.6149
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4629.38       4580.72

    ORTHCH:  cpu time    0.2528: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5470: real time   15.9317


--------------------------------------- Iteration   1429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0989
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7368: real time    3.7371
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0623: real time    0.0625
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8674: real time    3.9304

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5331203E-01  (-0.6341172E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6002240 magnetization 

  free energy =  -0.143822473027E+04  energy without entropy=  -0.143816584235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0777
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6108: real time    3.6111
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7556: real time    3.7851

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1033131E-01  (-0.1102996E-01)
 number of electron     896.0000364 magnetization 
 augmentation part      199.5952235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2216  2.2216  1.9616  1.9616  1.8039  1.5275  1.1654  1.1654  1.0164  1.0164
  0.9444  0.9444  0.9337  0.7708  0.7708  0.7707  0.6617  0.6617  0.5566  0.5566
  0.4072  0.4072  0.2141  0.4878  0.4878  0.5859  0.3381  0.3381  0.3947  0.3947
  0.3071  0.3071  0.3284  0.3616  0.4147  0.4147  0.4539  0.4539  0.4369

  free energy =  -0.143823506157E+04  energy without entropy=  -0.143817613412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0969
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3845: real time    3.3850
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5276: real time    3.5789

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4509854E-03  (-0.5792007E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.5972091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.2017  2.2017  1.8736  1.8736  1.2929  1.2929  1.1994  1.1328  1.1328  0.8979
  0.8979  0.8218  0.8218  0.6808  0.6808  0.7418  0.5232  0.5232  0.4178  0.4178
  0.4392  0.4392  0.2760  0.2760  0.3453  0.3453  0.4973  0.4848  0.4683  0.3970
  0.3970  0.3323  0.4048  0.4048  0.3788

  free energy =  -0.143823551256E+04  energy without entropy=  -0.143817662323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1429(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0650
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2868: real time    2.2870
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3508: real time    2.3803

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3548375E-04  (-0.7049806E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.5972091 magnetization 

  free energy =  -0.143823554804E+04  energy without entropy=  -0.143817661954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5548: real time    0.5552
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0433: real time    0.0433
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.82158-17293.81259-17139.21319   -83.47658  -204.37267   -37.26986
  Hartree  2526.45825  2525.93856  2590.12254  -117.17378  -204.35760   -29.16443
  E(xc)   -3989.33134 -3988.37208 -3987.32724    -0.39550    -0.40522     1.13887
  Local    2334.37095  2463.28096  2245.66133   209.74364   418.38521    58.81552
  n-local -2674.69024 -2674.69024 -2674.69024     0.00000     0.00000     0.00000
  augment  1409.69893  1409.69893  1409.69893     0.00000     0.00000     0.00000
  Kinetic 10480.68537 10507.07912 10495.22147    -2.55742    -2.32794     4.55234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.26115   -26.50882   -36.15787     6.14036     6.92177    -1.92755
  in kB     -30.02056   -18.83076   -25.68504     4.36186     4.91694    -1.36925
  external pressure =      -24.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.16 kB
  Total+kin.   -12.669      -0.145      -5.652       3.666       6.136       0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23554804 eV

  energy  without entropy=    -1438.17661954  energy(sigma->0) =    -1438.21590521
 
 d Force = 0.6439281E-01[-0.662E-01, 0.195E+00]  d Energy = 0.6409300E-01 0.300E-03
 d Force =-0.5779683E+01[-0.792E+01,-0.364E+01]  d Ewald  =-0.5779569E+01-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.235548  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.836861 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5289: real time    0.5786
    FEWALD:  cpu time    0.0083: real time    0.0086

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4628.39       4582.97

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4443: real time   15.7707


--------------------------------------- Iteration   1430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0703
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7062: real time    3.7066
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8361: real time    3.8698

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3432829E-01  (-0.5416589E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.5933692 magnetization 

  free energy =  -0.143826984085E+04  energy without entropy=  -0.143820259232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0683: real time    0.0964
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6298: real time    3.6303
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7957: real time    3.8247

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9004239E-02  (-0.9780012E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.5915798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2078  2.2078  1.9366  1.9366  1.3381  1.3381  1.2368  1.2368  1.0693  0.9875
  0.9875  0.9413  0.9413  0.7097  0.7097  0.6927  0.6927  0.6096  0.6096  0.5389
  0.5389  0.4230  0.4230  0.2401  0.4115  0.4115  0.3392  0.3392  0.3074  0.3074
  0.4056  0.4056  0.4363  0.4057  0.4057  0.3650  0.3803

  free energy =  -0.143827884509E+04  energy without entropy=  -0.143821150355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0642
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3548: real time    3.3552
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4882: real time    3.5172

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3880948E-03  (-0.5279250E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.5915939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2032  2.2032  1.9393  1.9393  1.3491  1.3491  1.2550  1.2550  1.1783  0.9917
  0.9917  0.9550  0.9550  0.6908  0.6908  0.7514  0.7514  0.7204  0.5334  0.5334
  0.4253  0.4253  0.5537  0.2360  0.4146  0.4146  0.3351  0.3351  0.3129  0.3129
  0.3979  0.3979  0.4277  0.4277  0.4015  0.4015  0.4237  0.3811

  free energy =  -0.143827923318E+04  energy without entropy=  -0.143821204394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1430(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2746: real time    2.2748
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3477: real time    2.3685

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2948917E-04  (-0.5898088E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.5915939 magnetization 

  free energy =  -0.143827926267E+04  energy without entropy=  -0.143821201646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.26139-17279.31442-17138.55233   -85.38583  -197.43026   -27.10767
  Hartree  2519.56313  2538.04544  2591.85022  -118.76116  -201.92005   -22.86035
  E(xc)   -3989.38154 -3988.27351 -3987.24400    -0.37852    -0.49572     1.18355
  Local    2349.51286  2436.39249  2242.65867   212.71326   408.77799    42.73090
  n-local -2673.84190 -2673.84190 -2673.84190     0.00000     0.00000     0.00000
  augment  1409.71241  1409.71241  1409.71241     0.00000     0.00000     0.00000
  Kinetic 10479.83179 10506.41538 10495.44327    -1.70993    -2.26514     4.23640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.49611   -26.49559   -35.60514     6.47781     6.66681    -1.81717
  in kB     -30.18746   -18.82136   -25.29240     4.60157     4.73582    -1.29084
  external pressure =      -24.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.08 kB
  Total+kin.   -12.632      -0.336      -5.278       4.041       5.934       0.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.27926267 eV

  energy  without entropy=    -1438.21201646  energy(sigma->0) =    -1438.25684727
 
 d Force = 0.4388418E-01[-0.874E-01, 0.175E+00]  d Energy = 0.4371463E-01 0.170E-03
 d Force =-0.6718979E+01[-0.887E+01,-0.457E+01]  d Ewald  =-0.6718884E+01-0.944E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1158


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.279263  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.880575 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5333: real time    0.6048
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36883.97 KBytes
  max/ min on nodes  :       4627.12       4585.08

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4384: real time   15.7152


--------------------------------------- Iteration   1431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0710
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7299: real time    3.7302
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.8923

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1067014E-01  (-0.5601070E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5902862 magnetization 

  free energy =  -0.143828990332E+04  energy without entropy=  -0.143821576194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0720: real time    0.1094
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6671: real time    3.6678
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8330: real time    3.8717

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8675086E-02  (-0.9412903E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5897970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1416  2.1416  1.9215  1.9215  1.5228  1.5228  1.2253  1.2253  1.0982  1.0982
  0.7589  0.7589  0.8162  0.7355  0.7355  0.6276  0.6276  0.5093  0.5093  0.4734
  0.4734  0.3960  0.3960  0.2702  0.3724  0.3724  0.5132  0.4806  0.3473  0.3473
  0.4078  0.4078  0.3821  0.3821  0.3470

  free energy =  -0.143829857841E+04  energy without entropy=  -0.143822466836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0850
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3808: real time    3.3811
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5116: real time    3.5605

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3471685E-03  (-0.5236694E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5888856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1113  2.1113  1.9657  1.9657  1.5131  1.5131  1.2414  1.2414  1.0670  1.0670
  0.7673  0.7673  0.8314  0.8314  0.7196  0.7196  0.5526  0.5526  0.3861  0.3861
  0.4968  0.4968  0.4712  0.4712  0.5383  0.5383  0.2805  0.3454  0.3454  0.3705
  0.3705  0.3578  0.3913  0.3913  0.3977  0.3977

  free energy =  -0.143829892558E+04  energy without entropy=  -0.143822499079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1431(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0746
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2631: real time    2.2634
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3272: real time    2.3660

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2218589E-04  (-0.5949102E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.5888856 magnetization 

  free energy =  -0.143829894776E+04  energy without entropy=  -0.143822510425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5690: real time    0.5694
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0439: real time    0.0440
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.47058-17262.84754-17138.14549   -88.12988  -191.14496   -17.73309
  Hartree  2512.52163  2551.54213  2593.11086  -120.46342  -200.34916   -17.37544
  E(xc)   -3989.43923 -3988.20724 -3987.19291    -0.34843    -0.59283     1.21480
  Local    2365.63660  2406.25389  2240.58834   216.56390   400.75004    28.31056
  n-local -2673.09487 -2673.09487 -2673.09487     0.00000     0.00000     0.00000
  augment  1409.72864  1409.72864  1409.72864     0.00000     0.00000     0.00000
  Kinetic 10479.18428 10505.94487 10495.67646    -0.84262    -2.27782     3.97507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.56503   -26.31161   -34.96046     6.77956     6.38526    -1.60809
  in kB     -30.23642   -18.69067   -24.83445     4.81591     4.53582    -1.14232
  external pressure =      -24.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -5.91 kB
  Total+kin.   -12.494      -0.386      -4.841       4.398       5.703       0.450


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.29894776 eV

  energy  without entropy=    -1438.22510425  energy(sigma->0) =    -1438.27433326
 
 d Force = 0.2011842E-01[-0.112E+00, 0.152E+00]  d Energy = 0.1968509E-01 0.433E-03
 d Force =-0.7664390E+01[-0.983E+01,-0.550E+01]  d Ewald  =-0.7664296E+01-0.947E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0186

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.298948  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.900260 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5389: real time    0.6384
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4622.20       4583.11

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5136: real time   15.8726


--------------------------------------- Iteration   1432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0828
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7755: real time    3.7758
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    3.9477

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1688675E-01  (-0.6435871E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5904209 magnetization 

  free energy =  -0.143828203883E+04  energy without entropy=  -0.143820356479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0694
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6503: real time    3.6512
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7802: real time    3.8154

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8910261E-02  (-0.9723449E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5849359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.1617  2.1617  1.9268  1.9268  1.5266  1.5266  1.2178  1.2178  1.0720  1.0720
  1.0384  1.0384  0.8436  0.8436  0.7504  0.7504  0.6474  0.6474  0.4971  0.4971
  0.4058  0.4058  0.4791  0.4791  0.5383  0.5383  0.2888  0.2888  0.3142  0.3142
  0.3958  0.3958  0.3554  0.4085  0.4085  0.3869  0.3869  0.3981

  free energy =  -0.143829094909E+04  energy without entropy=  -0.143821271176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4332: real time    3.4335
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5649: real time    3.6013

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3692313E-03  (-0.5550736E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5860200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.2044  2.2044  1.9299  1.9299  1.5281  1.5281  1.2182  1.2182  1.0952  1.0952
  1.1047  1.1047  0.8365  0.8365  0.6754  0.6754  0.7482  0.7482  0.5109  0.5109
  0.2346  0.4634  0.4634  0.5536  0.3838  0.3838  0.5017  0.5017  0.3315  0.3315
  0.3264  0.4383  0.4383  0.3538  0.3802  0.3802  0.4027  0.4027  0.3957

  free energy =  -0.143829131832E+04  energy without entropy=  -0.143821283199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1432(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0745
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3114: real time    2.3116
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3885: real time    2.4139

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3402506E-04  (-0.6139633E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5860200 magnetization 

  free energy =  -0.143829135234E+04  energy without entropy=  -0.143821290077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0427
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.34096-17244.54357-17137.97000   -91.77637  -185.53824    -9.17891
  Hartree  2505.28604  2565.94488  2594.48687  -122.69503  -199.17744   -12.69378
  E(xc)   -3989.50683 -3988.17911 -3987.18431    -0.30145    -0.70133     1.23137
  Local    2382.65245  2373.46316  2238.77739   221.81257   393.86312    15.51932
  n-local -2672.49068 -2672.49068 -2672.49068     0.00000     0.00000     0.00000
  augment  1409.72820  1409.72820  1409.72820     0.00000     0.00000     0.00000
  Kinetic 10478.76259 10505.66646 10495.96489    -0.00177    -2.34085     3.79925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.54067   -26.04213   -34.31912     7.03794     6.10525    -1.32275
  in kB     -30.21911   -18.49924   -24.37887     4.99946     4.33691    -0.93963
  external pressure =      -24.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.69 kB
  Total+kin.   -12.309      -0.356      -4.410       4.730       5.462       0.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.29135234 eV

  energy  without entropy=    -1438.21290077  energy(sigma->0) =    -1438.26520182
 
 d Force =-0.7198270E-02[-0.140E+00, 0.126E+00]  d Energy =-0.7595421E-02 0.397E-03
 d Force =-0.8609387E+01[-0.108E+02,-0.644E+01]  d Ewald  =-0.8609279E+01-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1214


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.291352  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.892665 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5316: real time    0.5968
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4618.83       4586.91

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5970: real time   15.9052


--------------------------------------- Iteration   1433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0841
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7384: real time    3.7387
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8694: real time    3.9124

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4647805E-01  (-0.6083848E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.5859503 magnetization 

  free energy =  -0.143824484027E+04  energy without entropy=  -0.143816339842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0831
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6488: real time    3.6491
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7768: real time    3.8258

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8223308E-02  (-0.8964072E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5851286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1639  2.1639  1.8353  1.7740  1.4281  1.2794  1.2794  1.0799  1.0799  1.1006
  1.1006  0.9825  0.7889  0.7889  0.5968  0.5968  0.4291  0.4291  0.5157  0.5157
  0.5463  0.5463  0.5026  0.5026  0.3081  0.3081  0.4290  0.4290  0.4387  0.4387
  0.3035  0.3429  0.3429  0.3451  0.4025  0.3819

  free energy =  -0.143825306358E+04  energy without entropy=  -0.143817188496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0694
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3711: real time    3.3714
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0104
    --------------------------------------------
      LOOP:  cpu time    3.5103: real time    3.5413

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3604267E-03  (-0.4832169E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5855889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1457  2.1457  1.8710  1.8200  1.4182  1.2956  1.2956  1.1174  1.1174  1.0747
  1.0747  0.9883  0.8174  0.8174  0.6751  0.6751  0.5541  0.5541  0.4750  0.4750
  0.5138  0.5138  0.4609  0.4609  0.4561  0.4561  0.4214  0.4214  0.2948  0.2948
  0.3466  0.3466  0.3422  0.3565  0.3565  0.4016  0.4016

  free energy =  -0.143825342401E+04  energy without entropy=  -0.143817213281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1433(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.1118
    SETDIJ:  cpu time    0.0253: real time    0.0286
     EDDAV:  cpu time    2.2349: real time    2.2351
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3182: real time    2.3743

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4169892E-04  (-0.5069225E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5855889 magnetization 

  free energy =  -0.143825346570E+04  energy without entropy=  -0.143817223745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5704: real time    0.5707
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.75737-17224.55230-17137.99929   -96.37725  -180.63476    -1.47543
  Hartree  2497.89650  2581.69101  2595.81960  -125.28360  -198.62421    -8.82534
  E(xc)   -3989.58590 -3988.18710 -3987.22275    -0.23529    -0.81604     1.23097
  Local    2400.49362  2337.78072  2237.45297   228.38592   388.34555     4.39186
  n-local -2672.06437 -2672.06437 -2672.06437     0.00000     0.00000     0.00000
  augment  1409.72641  1409.72641  1409.72641     0.00000     0.00000     0.00000
  Kinetic 10478.57705 10505.51732 10496.37606     0.77586    -2.48286     3.71714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.34553   -25.71978   -33.54283     7.26565     5.78767    -0.96080
  in kB     -30.08049   -18.27026   -23.82742     5.16121     4.11132    -0.68251
  external pressure =      -24.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.39 kB
  Total+kin.   -12.025      -0.267      -3.886       5.041       5.181       0.932


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.25346570 eV

  energy  without entropy=    -1438.17223745  energy(sigma->0) =    -1438.22638962
 
 d Force =-0.3774453E-01[-0.172E+00, 0.964E-01]  d Energy =-0.3788664E-01 0.142E-03
 d Force =-0.9545645E+01[-0.117E+02,-0.736E+01]  d Ewald  =-0.9545544E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.253466  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.854778 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5428: real time    0.6417
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4620.38       4588.45

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4465: real time   15.8614


--------------------------------------- Iteration   1434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0813
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7478: real time    3.7481
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8770: real time    3.9190

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7826033E-01  (-0.5844145E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5898170 magnetization 

  free energy =  -0.143817516368E+04  energy without entropy=  -0.143809273931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0782
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6606: real time    3.6611
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8336

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6948197E-02  (-0.7706004E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5851824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1451  2.1451  1.8651  1.7073  1.5845  1.3444  1.3444  1.2998  1.2998  0.9687
  0.9687  0.9742  0.8344  0.8344  0.7720  0.7720  0.5945  0.5945  0.5189  0.5189
  0.6036  0.4237  0.4237  0.4961  0.4961  0.4869  0.4869  0.2916  0.2916  0.3394
  0.3394  0.4156  0.4156  0.4391  0.3732  0.3732  0.3713  0.3713  0.3525

  free energy =  -0.143818211187E+04  energy without entropy=  -0.143809979621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0678
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3811: real time    3.3815
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5106: real time    3.5431

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3275381E-03  (-0.4159231E-03)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5856685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2177  2.2177  1.6806  1.6806  1.2952  1.2952  1.3363  1.3363  1.1164  1.1164
  0.8392  0.8392  0.8417  0.7763  0.6225  0.6225  0.7095  0.4459  0.4459  0.5922
  0.5322  0.5322  0.4581  0.4581  0.4101  0.4101  0.3393  0.3393  0.2956  0.3814
  0.3814  0.3418  0.3418  0.3973  0.3748

  free energy =  -0.143818243941E+04  energy without entropy=  -0.143810006807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1434(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0713
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1611: real time    2.1614
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2253: real time    2.2606

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3151109E-04  (-0.4417076E-04)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5856685 magnetization 

  free energy =  -0.143818247092E+04  energy without entropy=  -0.143810012962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.59964-17203.04118-17138.20643  -101.96527  -176.46095     5.34969
  Hartree  2490.48297  2598.29681  2596.79800  -128.40242  -198.72065    -5.81874
  E(xc)   -3989.68613 -3988.23848 -3987.32366    -0.15093    -0.93711     1.21360
  Local    2418.79219  2299.77911  2236.78489   236.50146   384.29766    -4.99901
  n-local -2671.81396 -2671.81396 -2671.81396     0.00000     0.00000     0.00000
  augment  1409.68798  1409.68798  1409.68798     0.00000     0.00000     0.00000
  Kinetic 10478.67290 10505.50423 10496.93480     1.44695    -2.68086     3.73772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.09516   -25.45696   -32.76986     7.42978     5.49810    -0.51674
  in kB     -29.90264   -18.08356   -23.27834     5.27781     3.90562    -0.36707
  external pressure =      -23.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.10 kB
  Total+kin.   -11.724      -0.197      -3.365       5.307       4.905       1.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.18247092 eV

  energy  without entropy=    -1438.10012962  energy(sigma->0) =    -1438.15502382
 
 d Force =-0.7102671E-01[-0.207E+00, 0.645E-01]  d Energy =-0.7099478E-01-0.319E-04
 d Force =-0.1046152E+02[-0.127E+02,-0.827E+01]  d Ewald  =-0.1046143E+02-0.867E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1144


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.182471  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.783784 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5349: real time    0.6079
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4622.77       4591.97

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3710: real time   15.6933


--------------------------------------- Iteration   1435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0671
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.7369: real time    3.7372
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8671: real time    3.8950

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1158882E+00  (-0.7061834E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.5876382 magnetization 

  free energy =  -0.143806655121E+04  energy without entropy=  -0.143798458302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1035
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6447: real time    3.6450
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7731: real time    3.8424

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8635234E-02  (-0.9380378E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.5867885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.1945  2.1945  1.7287  1.7287  1.5674  1.5674  1.2318  1.2318  1.1830  1.1830
  0.8394  0.8394  0.8318  0.6709  0.6709  0.7381  0.7381  0.5821  0.5821  0.5355
  0.5355  0.4178  0.4178  0.5810  0.3486  0.3486  0.3045  0.3045  0.4129  0.4129
  0.4587  0.3465  0.3465  0.4220  0.4220  0.3911  0.3911

  free energy =  -0.143807518645E+04  energy without entropy=  -0.143799315352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0709
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3851: real time    3.3853
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5252: real time    3.5513

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3903410E-03  (-0.4900639E-03)
 number of electron     895.9999776 magnetization 
 augmentation part      199.5875403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.1991  2.1991  1.7668  1.7668  1.5914  1.5914  1.3216  1.3216  1.1180  1.1180
  0.8193  0.8193  0.7386  0.7386  0.8289  0.7660  0.6315  0.6315  0.6644  0.5076
  0.5076  0.5750  0.4260  0.4260  0.4833  0.4833  0.2906  0.3530  0.3530  0.4176
  0.4176  0.3338  0.3338  0.3363  0.4169  0.4169  0.3810  0.3810

  free energy =  -0.143807557679E+04  energy without entropy=  -0.143799375291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1435(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0969
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2884: real time    2.2887
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3531: real time    2.4136

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3242566E-04  (-0.5490384E-04)
 number of electron     895.9999776 magnetization 
 augmentation part      199.5875403 magnetization 

  free energy =  -0.143807560921E+04  energy without entropy=  -0.143799362484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0378: real time    0.0377
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.74255-17180.19380-17138.56775  -108.55254  -173.04569    11.26987
  Hartree  2483.32037  2615.81588  2597.61782  -131.93203  -199.44566    -3.51129
  E(xc)   -3989.80195 -3988.32477 -3987.48851    -0.04823    -1.06450     1.18438
  Local    2437.28042  2259.71714  2236.68452   246.08148   381.70022   -12.80191
  n-local -2671.74511 -2671.74511 -2671.74511     0.00000     0.00000     0.00000
  augment  1409.62820  1409.62820  1409.62820     0.00000     0.00000     0.00000
  Kinetic 10479.03705 10505.59818 10497.67327     1.97590    -2.92747     3.82527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.65505   -25.13576   -31.82904     7.52457     5.21689    -0.03368
  in kB     -29.59000   -17.85539   -22.61002     5.34514     3.70586    -0.02393
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.70 kB
  Total+kin.   -11.313      -0.062      -2.727       5.519       4.621       1.536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07560921 eV

  energy  without entropy=    -1437.99362484  energy(sigma->0) =    -1438.04828109
 
 d Force =-0.1070427E+00[-0.244E+00, 0.298E-01]  d Energy =-0.1068617E+00-0.181E-03
 d Force =-0.1134362E+02[-0.135E+02,-0.914E+01]  d Ewald  =-0.1134353E+02-0.901E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.075609  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.676922 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5423: real time    0.6426
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4625.58       4593.52

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4895: real time   15.9042


--------------------------------------- Iteration   1436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1023
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7755: real time    3.7758
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    3.9777

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1551163E+00  (-0.6383169E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5938258 magnetization 

  free energy =  -0.143792046049E+04  energy without entropy=  -0.143783991188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0964
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6501: real time    3.6505
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7910: real time    3.8355

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9435785E-02  (-0.1014268E-01)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5911563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1804  2.1804  1.8667  1.8667  1.4422  1.1998  1.1998  1.1511  1.1511  1.0136
  0.6993  0.6993  0.7525  0.7525  0.7781  0.7781  0.6758  0.4921  0.4921  0.5069
  0.5069  0.5087  0.4604  0.4604  0.4237  0.4237  0.3171  0.3171  0.3498  0.3498
  0.4264  0.3153  0.3153  0.3411  0.3835

  free energy =  -0.143792989628E+04  energy without entropy=  -0.143784977316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0598: real time    0.0867
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4163: real time    3.4166
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5704: real time    3.5987

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4201074E-03  (-0.5460397E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5912745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.1755  2.1755  1.8905  1.8905  1.4416  1.2011  1.2011  1.1530  1.1530  0.9822
  0.7919  0.7919  0.7099  0.7099  0.7635  0.7635  0.5071  0.5071  0.6668  0.5647
  0.5647  0.4794  0.4794  0.4536  0.4536  0.3195  0.3195  0.3638  0.3638  0.4211
  0.4211  0.4231  0.2904  0.3068  0.3245  0.3757

  free energy =  -0.143793031639E+04  energy without entropy=  -0.143784989625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1436(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0737
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2346: real time    2.2349
       DOS:  cpu time    0.0021: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2979: real time    2.3377

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3843159E-04  (-0.5626586E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5912745 magnetization 

  free energy =  -0.143793035482E+04  energy without entropy=  -0.143785011675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.05983-17156.20461-17139.06675  -116.13093  -170.41682    16.25797
  Hartree  2476.27114  2634.33462  2598.43385  -135.95437  -200.60674    -2.07059
  E(xc)   -3989.93003 -3988.44236 -3987.70769     0.07484    -1.19589     1.14056
  Local    2455.95033  2217.65115  2236.95044   257.22573   380.39109   -18.82719
  n-local -2671.88058 -2671.88058 -2671.88058     0.00000     0.00000     0.00000
  augment  1409.55901  1409.55901  1409.55901     0.00000     0.00000     0.00000
  Kinetic 10479.72359 10505.84727 10498.57224     2.31624    -3.21559     3.97204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.99786   -24.76697   -30.77096     7.53151     4.95604     0.47279
  in kB     -29.12316   -17.59342   -21.85841     5.35007     3.52057     0.33585
  external pressure =      -22.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.22 kB
  Total+kin.   -10.774       0.131      -2.005       5.662       4.338       1.843


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.93035482 eV

  energy  without entropy=    -1437.85011675  energy(sigma->0) =    -1437.90360879
 
 d Force =-0.1453733E+00[-0.284E+00,-0.680E-02]  d Energy =-0.1452544E+00-0.119E-03
 d Force =-0.1217296E+02[-0.144E+02,-0.997E+01]  d Ewald  =-0.1217291E+02-0.481E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.2132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.930355  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.531667 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5335: real time    0.7269
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4626.42       4593.09

    ORTHCH:  cpu time    0.2600: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5290: real time   17.6827


--------------------------------------- Iteration   1437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0649
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7904: real time    3.7907
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9202: real time    3.9496

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1950019E+00  (-0.4994765E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.5990756 magnetization 

  free energy =  -0.143773531444E+04  energy without entropy=  -0.143765713962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.1027
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6627: real time    3.6630
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8549

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8806807E-02  (-0.9473017E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.5968283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.1723  2.1723  1.9154  1.9154  1.4180  1.0552  1.0552  1.2082  1.2082  1.1493
  1.1493  0.9499  0.6762  0.6762  0.6748  0.6748  0.7637  0.7637  0.7285  0.4835
  0.4835  0.5103  0.5103  0.4496  0.4496  0.4159  0.4159  0.4631  0.3380  0.3380
  0.2935  0.2935  0.4056  0.4056  0.3345  0.3510  0.3510  0.4091

  free energy =  -0.143774412125E+04  energy without entropy=  -0.143766631208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0714
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3456: real time    3.3460
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4763: real time    3.5125

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3460762E-03  (-0.5149924E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.5971749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.1531  2.1531  1.9353  1.9353  1.3248  1.3012  1.3012  1.1011  1.1011  1.1494
  1.1494  0.8751  0.6636  0.6636  0.7269  0.7269  0.7652  0.7652  0.7223  0.4958
  0.4958  0.5040  0.5040  0.4836  0.4836  0.4370  0.4370  0.2683  0.2913  0.3504
  0.3504  0.3295  0.3295  0.3899  0.3899  0.4229  0.3918  0.3542  0.3542

  free energy =  -0.143774446733E+04  energy without entropy=  -0.143766633618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1437(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0749
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3351: real time    2.3353
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4084: real time    2.4384

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3404111E-04  (-0.5773723E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.5971749 magnetization 

  free energy =  -0.143774450137E+04  energy without entropy=  -0.143766625642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0632: real time    0.0655
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.42464-17131.27978-17139.69732  -124.67034  -168.59989    20.28631
  Hartree  2469.55465  2653.29857  2598.97343  -140.46849  -202.36456    -1.31086
  E(xc)   -3990.07689 -3988.59239 -3987.98414     0.21800    -1.33098     1.08306
  Local    2474.44576  2174.34669  2237.87366   269.91029   380.57250   -23.24753
  n-local -2672.20557 -2672.20557 -2672.20557     0.00000     0.00000     0.00000
  augment  1409.47344  1409.47344  1409.47344     0.00000     0.00000     0.00000
  Kinetic 10480.68800 10506.22192 10499.57052     2.46475    -3.54034     4.15622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.17673   -24.36860   -29.62746     7.45420     4.73673     0.96720
  in kB     -28.53987   -17.31044   -21.04611     5.29515     3.36477     0.68706
  external pressure =      -22.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.67 kB
  Total+kin.   -10.144       0.369      -1.221       5.736       4.069       2.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.74450137 eV

  energy  without entropy=    -1437.66625642  energy(sigma->0) =    -1437.71841972
 
 d Force =-0.1858529E+00[-0.326E+00,-0.453E-01]  d Energy =-0.1858535E+00 0.567E-06
 d Force =-0.1292958E+02[-0.151E+02,-0.107E+02]  d Ewald  =-0.1292957E+02-0.586E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1299


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.744501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.345814 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5385: real time    0.6573
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4626.14       4591.41

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5702: real time   15.9610


--------------------------------------- Iteration   1438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0723
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7514: real time    3.7517
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8808: real time    3.9134

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2370717E+00  (-0.5139518E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6061648 magnetization 

  free energy =  -0.143750739567E+04  energy without entropy=  -0.143743021708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0799
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6623: real time    3.6626
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7956: real time    3.8390

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9196102E-02  (-0.9874600E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6032442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.3911  1.9989  1.8551  1.7899  1.2560  1.2560  1.1829  1.1829  0.6668  0.6668
  0.8978  0.8978  0.8545  0.8545  0.7815  0.6452  0.6452  0.6394  0.6394  0.4695
  0.4695  0.2711  0.3040  0.3040  0.4287  0.4287  0.3815  0.3815  0.3291  0.3291
  0.4584  0.4206  0.4206  0.3762  0.3762  0.4018

  free energy =  -0.143751659177E+04  energy without entropy=  -0.143743960518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0782
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3474: real time    3.3477
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4862: real time    3.5209

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3990632E-03  (-0.5149209E-03)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6038411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  2.3918  1.9731  1.8185  1.8185  1.2588  1.2588  1.2043  1.2043  1.0261  0.9135
  0.9135  0.6142  0.6142  0.8652  0.7854  0.6361  0.6361  0.4971  0.4971  0.6634
  0.5950  0.5950  0.4510  0.4510  0.2756  0.3081  0.3081  0.3783  0.3783  0.3254
  0.3254  0.4160  0.4160  0.3578  0.4104  0.4104  0.4047

  free energy =  -0.143751699084E+04  energy without entropy=  -0.143744022344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1438(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0711
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2446: real time    2.2448
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3193: real time    2.3450

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4047528E-04  (-0.5515153E-04)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6038411 magnetization 

  free energy =  -0.143751703131E+04  energy without entropy=  -0.143744026482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.71290-17105.63620-17140.46423  -134.12001  -167.61403    23.32626
  Hartree  2463.35369  2672.67304  2599.08879  -145.41610  -204.75149    -1.34571
  E(xc)   -3990.24140 -3988.77434 -3988.31151     0.37989    -1.46789     1.01376
  Local    2492.42594  2129.99237  2239.54378   284.02005   382.28982   -25.92960
  n-local -2672.70485 -2672.70485 -2672.70485     0.00000     0.00000     0.00000
  augment  1409.37015  1409.37015  1409.37015     0.00000     0.00000     0.00000
  Kinetic 10481.94485 10506.78358 10500.63340     2.43181    -3.87390     4.35841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.19600   -23.92772   -28.47596     7.29563     4.58251     1.42312
  in kB     -27.84320   -16.99725   -20.22813     5.18251     3.25522     1.01093
  external pressure =      -21.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.07 kB
  Total+kin.    -9.428       0.662      -0.431       5.743       3.834       2.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.51703131 eV

  energy  without entropy=    -1437.44026482  energy(sigma->0) =    -1437.49144248
 
 d Force =-0.2275799E+00[-0.370E+00,-0.854E-01]  d Energy =-0.2274701E+00-0.110E-03
 d Force =-0.1358866E+02[-0.158E+02,-0.114E+02]  d Ewald  =-0.1358871E+02 0.464E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.517031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.118344 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5280: real time    0.5899
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4625.58       4593.38

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4280: real time   15.7387


--------------------------------------- Iteration   1439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0749
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7143: real time    3.7147
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8476: real time    3.8829

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2786902E+00  (-0.5899927E-02)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6132808 magnetization 

  free energy =  -0.143723830067E+04  energy without entropy=  -0.143716188378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0656
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6256: real time    3.6259
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.7892

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9813496E-02  (-0.1046006E-01)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6121097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  2.3503  1.9369  1.8623  1.8180  1.3103  1.2749  1.2749  1.1632  1.1632  0.9561
  0.9561  0.8591  0.6554  0.6554  0.7476  0.7476  0.6220  0.6220  0.6723  0.6723
  0.4579  0.4579  0.5227  0.5227  0.2386  0.2802  0.4076  0.4076  0.3471  0.3471
  0.3290  0.3290  0.4346  0.4346  0.3595  0.3595  0.4171  0.4032  0.4032

  free energy =  -0.143724811417E+04  energy without entropy=  -0.143717161983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0767
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4043: real time    3.4047
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5468: real time    3.5781

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4258021E-03  (-0.5485605E-03)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6117839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.3079  2.0234  1.6708  1.6708  1.4084  1.4084  1.1784  1.1784  1.0233  1.0233
  0.8313  0.8313  0.7300  0.7300  0.7087  0.7087  0.4553  0.4553  0.4793  0.4793
  0.4896  0.4896  0.2540  0.3801  0.3801  0.4102  0.4102  0.4358  0.4358  0.3485
  0.3485  0.3530  0.3530  0.3280  0.3112

  free energy =  -0.143724853997E+04  energy without entropy=  -0.143717195018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1439(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    2.2872: real time    2.2875
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3665: real time    2.3956

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3940555E-04  (-0.5618233E-04)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6117839 magnetization 

  free energy =  -0.143724857937E+04  energy without entropy=  -0.143717190683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0634: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17258.80578-17079.49801-17141.38662  -144.40893  -167.47040    25.34707
  Hartree  2457.41382  2692.38541  2598.86207  -150.83241  -207.60190    -2.11891
  E(xc)   -3990.42699 -3988.98576 -3988.68893     0.55683    -1.60315     0.94141
  Local    2510.02829  2084.91517  2241.91548   299.50307   385.38655   -26.83463
  n-local -2673.36322 -2673.36322 -2673.36322     0.00000     0.00000     0.00000
  augment  1409.24559  1409.24559  1409.24559     0.00000     0.00000     0.00000
  Kinetic 10483.46319 10507.51558 10501.72232     2.23050    -4.22367     4.52816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.07657   -23.41671   -27.32477     7.04907     4.48744     1.86311
  in kB     -27.04801   -16.63425   -19.41038     5.00736     3.18769     1.32347
  external pressure =      -21.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.42 kB
  Total+kin.    -8.639       1.027       0.362       5.678       3.627       2.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.24857937 eV

  energy  without entropy=    -1437.17190683  energy(sigma->0) =    -1437.22302186
 
 d Force =-0.2685993E+00[-0.412E+00,-0.125E+00]  d Energy =-0.2684519E+00-0.147E-03
 d Force =-0.1412314E+02[-0.163E+02,-0.119E+02]  d Ewald  =-0.1412326E+02 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1173


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.248579  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.849892 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5334: real time    0.6233
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4627.27       4591.83

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4708: real time   15.8027


--------------------------------------- Iteration   1440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7391: real time    3.7396
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8702: real time    3.8987

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3178574E+00  (-0.7578130E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.6217917 magnetization 

  free energy =  -0.143693068255E+04  energy without entropy=  -0.143685230334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0889
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6405: real time    3.6409
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7895: real time    3.8266

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1072728E-01  (-0.1138477E-01)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6221633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.3054  2.0739  1.6339  1.6339  1.4694  1.4694  1.1625  1.1625  1.0399  1.0399
  0.9275  0.9275  0.5491  0.5491  0.7004  0.7004  0.7567  0.7567  0.4840  0.4840
  0.4268  0.4268  0.4982  0.4982  0.2660  0.3154  0.3154  0.3840  0.3840  0.3068
  0.3068  0.4344  0.4344  0.4462  0.4342  0.3694  0.3694

  free energy =  -0.143694140983E+04  energy without entropy=  -0.143686325515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0730
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3773: real time    3.3778
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0609
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5180: real time    3.5460

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4707176E-03  (-0.5808839E-03)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6214267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.2990  2.0738  1.6930  1.6930  1.4695  1.4695  1.1651  1.1651  1.0456  1.0456
  0.9750  0.9750  0.5623  0.5623  0.7011  0.7011  0.7465  0.7465  0.4896  0.4896
  0.4395  0.4395  0.4972  0.4972  0.4424  0.4424  0.3918  0.3918  0.3183  0.3183
  0.2759  0.4712  0.3021  0.3101  0.4190  0.4190  0.3640  0.3640

  free energy =  -0.143694188055E+04  energy without entropy=  -0.143686371592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1440(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0725
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2692: real time    2.2701
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3329: real time    2.3706

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4713813E-04  (-0.6444026E-04)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6214267 magnetization 

  free energy =  -0.143694192769E+04  energy without entropy=  -0.143686383028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.59138-17053.09680-17142.49654  -155.44701  -168.16834    26.31842
  Hartree  2452.00292  2712.18447  2598.46552  -156.50367  -210.88168    -3.64480
  E(xc)   -3990.62564 -3989.22119 -3989.10013     0.74302    -1.73613     0.86687
  Local    2526.88536  2039.57606  2244.82080   316.01209   389.80885   -25.93191
  n-local -2674.20182 -2674.20182 -2674.20182     0.00000     0.00000     0.00000
  augment  1409.10811  1409.10811  1409.10811     0.00000     0.00000     0.00000
  Kinetic 10485.24305 10508.46503 10502.80986     1.91353    -4.56706     4.65290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.81087   -22.81761   -26.22567     6.71796     4.45564     2.26149
  in kB     -26.14891   -16.20867   -18.62962     4.77216     3.16510     1.60646
  external pressure =      -20.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -1.72 kB
  Total+kin.    -7.771       1.478       1.121       5.543       3.456       2.747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.94192769 eV

  energy  without entropy=    -1436.86383028  energy(sigma->0) =    -1436.91589522
 
 d Force =-0.3067416E+00[-0.450E+00,-0.163E+00]  d Energy =-0.3066517E+00-0.899E-04
 d Force =-0.1450542E+02[-0.167E+02,-0.123E+02]  d Ewald  =-0.1450561E+02 0.191E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.941928  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.543240 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5364: real time    0.6935
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4630.50       4588.31

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.4648: real time   15.8597


--------------------------------------- Iteration   1441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1123
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7664: real time    3.7689
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8954: real time    3.9707

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3508551E+00  (-0.7950882E-02)
 number of electron     896.0000308 magnetization 
 augmentation part      199.6333757 magnetization 

  free energy =  -0.143659102544E+04  energy without entropy=  -0.143650996410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0776
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6562: real time    3.6565
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7885: real time    3.8302

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1098319E-01  (-0.1160453E-01)
 number of electron     896.0000308 magnetization 
 augmentation part      199.6330878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  2.3457  1.9675  1.6860  1.6860  1.2738  1.2539  1.2539  1.0961  1.0961  0.9017
  0.9017  0.7770  0.7770  0.6693  0.6693  0.4570  0.4570  0.5541  0.5541  0.2398
  0.2398  0.3602  0.3602  0.3820  0.3820  0.4795  0.4795  0.4898  0.3162  0.3447
  0.3843  0.3843  0.3822  0.4424  0.4161

  free energy =  -0.143660200863E+04  energy without entropy=  -0.143652133006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0873
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3892: real time    3.3895
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5355: real time    3.5713

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4612624E-03  (-0.6043571E-03)
 number of electron     896.0000308 magnetization 
 augmentation part      199.6331384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  2.3458  1.9548  1.7828  1.7828  1.4341  1.2113  1.2113  1.0918  1.0918  0.9352
  0.9352  0.8057  0.8057  0.6386  0.6386  0.5818  0.5818  0.4721  0.4721  0.2340
  0.2340  0.3447  0.3447  0.5539  0.3948  0.3948  0.4588  0.4588  0.4570  0.4464
  0.3610  0.3610  0.3799  0.3799  0.3254  0.3397

  free energy =  -0.143660246989E+04  energy without entropy=  -0.143652121444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1441(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0773
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time    2.3572: real time    2.3574
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4323: real time    2.4615

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3582908E-04  (-0.6692008E-04)
 number of electron     896.0000308 magnetization 
 augmentation part      199.6331384 magnetization 

  free energy =  -0.143660250572E+04  energy without entropy=  -0.143652153066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.96787-17026.67039-17143.83620  -167.12581  -169.69022    26.20959
  Hartree  2447.07639  2732.15387  2597.68237  -162.38255  -214.48021    -5.90847
  E(xc)   -3990.82776 -3989.47122 -3989.53484     0.93685    -1.86400     0.79865
  Local    2542.95962  1994.14580  2248.51982   333.40241   395.36659   -23.18039
  n-local -2675.19769 -2675.19769 -2675.19769     0.00000     0.00000     0.00000
  augment  1408.97800  1408.97800  1408.97800     0.00000     0.00000     0.00000
  Kinetic 10487.23614 10509.63380 10503.88363     1.48843    -4.87804     4.67190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.37465   -22.05931   -25.13639     6.31932     4.45413     2.59128
  in kB     -25.12867   -15.67001   -17.85584     4.48898     3.16402     1.84074
  external pressure =      -19.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -0.95 kB
  Total+kin.    -6.805       2.063       1.878       5.352       3.297       2.859


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.60250572 eV

  energy  without entropy=    -1436.52153066  energy(sigma->0) =    -1436.57551403
 
 d Force =-0.3392334E+00[-0.482E+00,-0.196E+00]  d Energy =-0.3394220E+00 0.189E-03
 d Force =-0.1470984E+02[-0.169E+02,-0.126E+02]  d Ewald  =-0.1471009E+02 0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1254


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.602506  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.203818 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5411: real time    0.6193
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36885.23 KBytes
  max/ min on nodes  :       4634.02       4588.59

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.6332: real time   15.9885


--------------------------------------- Iteration   1442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0695
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7751: real time    3.7755
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    3.9350

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3745317E+00  (-0.7449553E-02)
 number of electron     896.0000452 magnetization 
 augmentation part      199.6472111 magnetization 

  free energy =  -0.143622793821E+04  energy without entropy=  -0.143614324037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0716
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6498: real time    3.6501
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7893: real time    3.8157

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1031074E-01  (-0.1093986E-01)
 number of electron     896.0000452 magnetization 
 augmentation part      199.6447638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.3505  1.9312  1.9312  1.7205  1.3971  1.3971  1.0606  1.0606  0.9701  0.9701
  1.0464  0.8842  0.8842  0.6748  0.6748  0.7658  0.4602  0.4602  0.5642  0.5642
  0.6122  0.2429  0.2429  0.3638  0.3638  0.4707  0.4707  0.3719  0.3719  0.3041
  0.4161  0.4161  0.3494  0.3713  0.3713  0.4414  0.4029  0.4197

  free energy =  -0.143623824895E+04  energy without entropy=  -0.143615350128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0633: real time    0.1133
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.2952: real time    3.2955
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4528: real time    3.5038

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4673098E-03  (-0.5423820E-03)
 number of electron     896.0000452 magnetization 
 augmentation part      199.6455387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.3491  1.9194  1.8497  1.8497  1.3835  1.3835  1.1442  1.0653  1.0653  0.9757
  0.9757  0.8637  0.8637  0.6918  0.6918  0.7053  0.6114  0.6114  0.4790  0.4790
  0.6469  0.5798  0.5798  0.2412  0.2412  0.3373  0.3373  0.4057  0.4057  0.3788
  0.3788  0.2971  0.4401  0.4137  0.4137  0.3578  0.3705  0.3705  0.3789

  free energy =  -0.143623871626E+04  energy without entropy=  -0.143615400598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1442(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0802
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3017: real time    2.3027
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3656: real time    2.4105

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5069138E-04  (-0.6419775E-04)
 number of electron     896.0000452 magnetization 
 augmentation part      199.6455387 magnetization 

  free energy =  -0.143623876695E+04  energy without entropy=  -0.143615402639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.84160-17000.46231-17145.45464  -179.32389  -171.99795    24.99308
  Hartree  2443.07341  2751.40151  2596.42419  -168.36859  -218.37358    -8.81863
  E(xc)   -3991.03807 -3989.73777 -3989.98948     1.13295    -1.98201     0.74123
  Local    2557.62101  1949.69055  2253.06098   351.39524   402.00536   -18.65873
  n-local -2676.32637 -2676.32637 -2676.32637     0.00000     0.00000     0.00000
  augment  1408.83965  1408.83965  1408.83965     0.00000     0.00000     0.00000
  Kinetic 10489.37453 10511.00116 10504.88290     1.00511    -5.13972     4.57430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.92891   -21.22506   -24.19423     5.84082     4.51211     2.83125
  in kB     -24.10168   -15.07739   -17.18657     4.14907     3.20521     2.01120
  external pressure =      -18.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -0.20 kB
  Total+kin.    -5.855       2.723       2.538       5.099       3.176       2.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.23876695 eV

  energy  without entropy=    -1436.15402639  energy(sigma->0) =    -1436.21052010
 
 d Force =-0.3634648E+00[-0.505E+00,-0.221E+00]  d Energy =-0.3637388E+00 0.274E-03
 d Force =-0.1471527E+02[-0.168E+02,-0.126E+02]  d Ewald  =-0.1471555E+02 0.277E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.238767  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.840080 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5431: real time    0.6082
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36879.89 KBytes
  max/ min on nodes  :       4635.28       4584.38

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time   15.4810: real time   15.7915


--------------------------------------- Iteration   1443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0778
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7357: real time    3.7361
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8660: real time    3.9039

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3873898E+00  (-0.6344498E-02)
 number of electron     896.0000422 magnetization 
 augmentation part      199.6580487 magnetization 

  free energy =  -0.143585132644E+04  energy without entropy=  -0.143576278504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0693
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6686: real time    3.6689
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7989: real time    3.8324

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9478299E-02  (-0.1010762E-01)
 number of electron     896.0000422 magnetization 
 augmentation part      199.6590160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.0815  2.0815  1.9516  1.6373  1.1918  1.1918  1.1132  1.1132  1.0908  1.0908
  0.8894  0.8894  0.6072  0.6072  0.7804  0.5761  0.5761  0.4651  0.4651  0.6096
  0.6096  0.2464  0.2464  0.3849  0.3849  0.5272  0.4360  0.4360  0.3162  0.3653
  0.3653  0.4493  0.3647  0.3858  0.3943  0.3943

  free energy =  -0.143586080474E+04  energy without entropy=  -0.143577210126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0840
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5482: real time    3.5485
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6792: real time    3.7291

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3614818E-03  (-0.5773084E-03)
 number of electron     896.0000422 magnetization 
 augmentation part      199.6578125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.1168  2.1168  1.9516  1.7352  1.1976  1.1976  1.1355  1.1355  1.0578  1.0578
  0.9272  0.9272  0.6756  0.6756  0.7847  0.4646  0.4646  0.5721  0.5721  0.6392
  0.6392  0.2447  0.2447  0.3812  0.3812  0.4139  0.4139  0.3427  0.3427  0.4724
  0.4724  0.4861  0.3175  0.3656  0.4022  0.3896  0.3896

  free energy =  -0.143586116622E+04  energy without entropy=  -0.143577282353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1443(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1096
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2552: real time    2.2554
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3614: real time    2.3915

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.9593474E-05  (-0.6551258E-04)
 number of electron     896.0000422 magnetization 
 augmentation part      199.6578125 magnetization 

  free energy =  -0.143586117582E+04  energy without entropy=  -0.143577286045E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.12617-16974.72520-17147.40229  -191.90871  -175.03346    22.64525
  Hartree  2439.34988  2770.25413  2594.81420  -174.61548  -222.57086   -12.43561
  E(xc)   -3991.25133 -3990.01789 -3990.45470     1.33195    -2.09005     0.69489
  Local    2571.47948  1906.12457  2258.33327   370.05558   409.62212   -12.28292
  n-local -2677.56347 -2677.56347 -2677.56347     0.00000     0.00000     0.00000
  augment  1408.68861  1408.68861  1408.68861     0.00000     0.00000     0.00000
  Kinetic 10491.56129 10512.52918 10505.74872     0.45268    -5.31390     4.37263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.49318   -20.34154   -23.46712     5.31601     4.61385     2.99424
  in kB     -23.08180   -14.44978   -16.67006     3.77627     3.27748     2.12698
  external pressure =      -18.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      0.52 kB
  Total+kin.    -4.933       3.438       3.053       4.809       3.085       2.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86117582 eV

  energy  without entropy=    -1435.77286045  energy(sigma->0) =    -1435.83173736
 
 d Force =-0.3774534E+00[-0.518E+00,-0.237E+00]  d Energy =-0.3775911E+00 0.138E-03
 d Force =-0.1450469E+02[-0.166E+02,-0.124E+02]  d Ewald  =-0.1450493E+02 0.246E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1249


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.861176  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.462488 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5458: real time    0.6738
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4637.25       4580.72

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.6877: real time   16.0616


--------------------------------------- Iteration   1444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0864
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7623: real time    3.7627
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0618
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8987: real time    3.9415

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3889495E+00  (-0.6068821E-02)
 number of electron     896.0000175 magnetization 
 augmentation part      199.6732200 magnetization 

  free energy =  -0.143547221673E+04  energy without entropy=  -0.143538115909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0827
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8297

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9107858E-02  (-0.9850550E-02)
 number of electron     896.0000175 magnetization 
 augmentation part      199.6706307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.1338  2.1338  1.9524  1.6233  1.2673  1.2673  1.1093  1.1093  1.1606  1.1606
  0.9421  0.9421  0.7539  0.7539  0.8288  0.6314  0.6314  0.6907  0.6907  0.4613
  0.4613  0.2148  0.2148  0.5306  0.5306  0.4347  0.4347  0.3672  0.3672  0.4693
  0.3115  0.3376  0.3376  0.3796  0.3796  0.4212  0.4212  0.3792  0.3792

  free energy =  -0.143548132459E+04  energy without entropy=  -0.143539015999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0658
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3909: real time    3.3912
       DOS:  cpu time    0.0022: real time    1.1402
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5225: real time    4.6903

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3935218E-03  (-0.5416416E-03)
 number of electron     896.0000175 magnetization 
 augmentation part      199.6717709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1257  2.1257  1.8995  1.4460  1.4460  1.1636  1.1636  1.1970  1.1970  1.0079
  1.0079  0.5719  0.5719  0.7873  0.6763  0.6763  0.7155  0.4411  0.4411  0.2450
  0.2450  0.5111  0.5111  0.4054  0.4054  0.4452  0.4452  0.2937  0.3907  0.3907
  0.4120  0.4120  0.3493  0.3493  0.4089

  free energy =  -0.143548171811E+04  energy without entropy=  -0.143539052533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1444(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.2098
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2918: real time    2.2920
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3968: real time    2.5299

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3196451E-04  (-0.6398814E-04)
 number of electron     896.0000175 magnetization 
 augmentation part      199.6717709 magnetization 

  free energy =  -0.143548175007E+04  energy without entropy=  -0.143539062970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0379: real time    0.0378
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0412: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17307.74279-16949.71335-17149.72599  -204.74017  -178.71676    19.14852
  Hartree  2436.34938  2788.56187  2592.61344  -180.89628  -226.85801   -16.60464
  E(xc)   -3991.46962 -3990.31150 -3990.92632     1.52581    -2.17632     0.66368
  Local    2583.94018  1863.84259  2264.57132   388.96788   417.97402    -4.19045
  n-local -2678.83741 -2678.83741 -2678.83741     0.00000     0.00000     0.00000
  augment  1408.51091  1408.51091  1408.51091     0.00000     0.00000     0.00000
  Kinetic 10493.77690 10514.18664 10506.46964    -0.11857    -5.40253     4.07253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.10394   -19.39172   -22.95588     4.73867     4.82039     3.08964
  in kB     -22.09494   -13.77507   -16.30690     3.36615     3.42420     2.19475
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      1.19 kB
  Total+kin.    -4.063       4.215       3.425       4.481       3.073       2.810


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.48175007 eV

  energy  without entropy=    -1435.39062970  energy(sigma->0) =    -1435.45137662
 
 d Force =-0.3792817E+00[-0.517E+00,-0.242E+00]  d Energy =-0.3794257E+00 0.144E-03
 d Force =-0.1407090E+02[-0.162E+02,-0.120E+02]  d Ewald  =-0.1407108E+02 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1277


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.481750  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.083063 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5471: real time    0.6656
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4636.69       4578.33

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.5967: real time   17.1996


--------------------------------------- Iteration   1445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0881
    SETDIJ:  cpu time    0.0258: real time    0.0263
     EDDAV:  cpu time    3.7885: real time    3.7888
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9197: real time    3.9675

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3777697E+00  (-0.5177845E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6826301 magnetization 

  free energy =  -0.143510394840E+04  energy without entropy=  -0.143501121833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0788
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6768: real time    3.6771
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8497

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8865051E-02  (-0.9515946E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6824476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1448  2.1448  1.8976  1.5638  1.4921  1.4921  1.2249  1.2249  1.0706  1.0706
  1.0911  0.9170  0.6734  0.6734  0.7691  0.6361  0.6361  0.4573  0.4573  0.2532
  0.2532  0.4572  0.4572  0.5574  0.4893  0.4893  0.2855  0.4852  0.3844  0.3844
  0.3961  0.3961  0.4124  0.4124  0.3863  0.3515  0.3577

  free energy =  -0.143511281345E+04  energy without entropy=  -0.143502033182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0712
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3762: real time    3.3765
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5073: real time    3.5428

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3659968E-03  (-0.5298240E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6836445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1302  2.1302  1.8578  1.6029  1.5906  1.5906  1.2508  1.2508  1.0579  1.0579
  1.0899  0.9189  0.7717  0.7717  0.7744  0.4600  0.4600  0.4850  0.4850  0.5994
  0.5994  0.2558  0.2558  0.4985  0.4985  0.4672  0.4672  0.4193  0.4193  0.3947
  0.3947  0.3154  0.3154  0.3499  0.4218  0.3886  0.4021  0.4021

  free energy =  -0.143511317945E+04  energy without entropy=  -0.143502058323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1445(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0721
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2934: real time    2.2936
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3581: real time    2.3942

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1627656E-04  (-0.5954412E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6836445 magnetization 

  free energy =  -0.143511319573E+04  energy without entropy=  -0.143502059206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.2070: real time    0.2070
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.61638-16925.67797-17152.46839  -217.67249  -182.95063    14.49125
  Hartree  2434.00877  2806.66423  2590.23148  -187.06895  -231.31950   -21.55198
  E(xc)   -3991.68248 -3990.60094 -3991.38698     1.71341    -2.24454     0.64189
  Local    2595.07736  1822.77850  2271.41664   407.80943   426.98927     5.80306
  n-local -2680.12932 -2680.12932 -2680.12932     0.00000     0.00000     0.00000
  augment  1408.34652  1408.34652  1408.34652     0.00000     0.00000     0.00000
  Kinetic 10495.94399 10515.88497 10507.04690    -0.69743    -5.38013     3.72420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.68303   -18.36549   -22.57463     4.08397     5.09447     3.10842
  in kB     -21.08559   -13.04608   -16.03607     2.90108     3.61890     2.20809
  external pressure =      -16.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      1.86 kB
  Total+kin.    -3.188       5.061       3.718       4.098       3.117       2.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.11319573 eV

  energy  without entropy=    -1435.02059206  energy(sigma->0) =    -1435.08232784
 
 d Force =-0.3679851E+00[-0.503E+00,-0.233E+00]  d Energy =-0.3685543E+00 0.569E-03
 d Force =-0.1341944E+02[-0.155E+02,-0.114E+02]  d Ewald  =-0.1341947E+02 0.372E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.113196  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.714508 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5425: real time    0.6083
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4637.25       4576.50

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.5835: real time   15.8974


--------------------------------------- Iteration   1446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.7513: real time    3.7517
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8825: real time    3.9132

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3538177E+00  (-0.5225157E-02)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6976929 magnetization 

  free energy =  -0.143475936175E+04  energy without entropy=  -0.143466679959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0922
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7070: real time    3.7073
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8385: real time    3.8946

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8221234E-02  (-0.8954689E-02)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6953974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1740  2.1740  1.8216  1.8216  1.6720  1.3818  1.2819  1.2819  0.8845  0.8845
  0.7549  0.7549  0.5921  0.5921  0.7056  0.7056  0.6709  0.4618  0.4618  0.5410
  0.4191  0.4191  0.4622  0.4622  0.2835  0.2835  0.4133  0.4133  0.3251  0.3251
  0.3117  0.3647  0.3647  0.4199  0.3899

  free energy =  -0.143476758299E+04  energy without entropy=  -0.143467466478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0713
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4398: real time    3.4400
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5712: real time    3.6074

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3217939E-03  (-0.5373889E-03)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6957221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1753  2.1753  1.8161  1.8161  1.7168  1.3873  1.2804  1.2804  0.9653  0.9653
  0.7809  0.7809  0.6375  0.6375  0.6841  0.6841  0.6686  0.4530  0.4530  0.4885
  0.4885  0.4071  0.4071  0.4748  0.4748  0.2929  0.2929  0.4219  0.4219  0.3253
  0.3253  0.3175  0.3175  0.3926  0.3926  0.4038

  free energy =  -0.143476790478E+04  energy without entropy=  -0.143467524306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1446(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2823: real time    2.2825
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3575: real time    2.3812

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2144258E-04  (-0.6084081E-04)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6957221 magnetization 

  free energy =  -0.143476792622E+04  energy without entropy=  -0.143467525390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5677: real time    0.5680
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.67454-16902.86008-17155.65874  -230.55806  -187.62131     8.66821
  Hartree  2432.40071  2822.84092  2587.33575  -193.19510  -235.60077   -26.99417
  E(xc)   -3991.87815 -3990.87838 -3991.81760     1.89445    -2.28719     0.63183
  Local    2604.52643  1784.77541  2279.06280   426.52040   436.17283    17.38995
  n-local -2681.36896 -2681.36896 -2681.36896     0.00000     0.00000     0.00000
  augment  1408.19953  1408.19953  1408.19953     0.00000     0.00000     0.00000
  Kinetic 10498.06782 10517.60816 10507.47337    -1.27293    -5.26427     3.34842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.35862   -17.31488   -22.40533     3.38876     5.39929     3.04422
  in kB     -20.14478   -12.29977   -15.91581     2.40723     3.83543     2.16249
  external pressure =      -16.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.47 kB
  Total+kin.    -2.395       5.935       3.873       3.688       3.196       2.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76792622 eV

  energy  without entropy=    -1434.67525390  energy(sigma->0) =    -1434.73703545
 
 d Force =-0.3443854E+00[-0.477E+00,-0.212E+00]  d Energy =-0.3452695E+00 0.884E-03
 d Force =-0.1256950E+02[-0.146E+02,-0.105E+02]  d Ewald  =-0.1256935E+02-0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.767926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.369239 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5492: real time    0.7256
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4637.81       4572.84

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.6376: real time   16.0457


--------------------------------------- Iteration   1447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0911
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.8153: real time    3.8160
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9480: real time    3.9987

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3202303E+00  (-0.6049873E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7084462 magnetization 

  free energy =  -0.143444767449E+04  energy without entropy=  -0.143435636128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0737
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6826: real time    3.6829
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8146: real time    3.8520

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9045413E-02  (-0.9702386E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7104659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2023  2.2023  2.0456  1.7454  1.7454  1.4682  1.2419  1.2419  1.0801  1.0801
  0.8113  0.8113  0.8422  0.8422  0.6360  0.6360  0.6179  0.6179  0.4541  0.4541
  0.5104  0.5104  0.4919  0.4919  0.4301  0.4301  0.2835  0.2835  0.4106  0.4106
  0.3180  0.3411  0.3411  0.4341  0.3566  0.3566  0.3741  0.3741

  free energy =  -0.143445671990E+04  energy without entropy=  -0.143436540775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0711
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3905: real time    3.3909
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5312: real time    3.5571

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4070729E-03  (-0.5462259E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7092588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2095  2.2095  2.1063  1.7327  1.7327  1.4607  1.2688  1.2688  1.1136  1.1136
  0.8092  0.8092  0.8601  0.8601  0.7656  0.7656  0.6472  0.6472  0.4440  0.4440
  0.4031  0.4031  0.4706  0.4706  0.2733  0.2733  0.4788  0.4788  0.3171  0.3171
  0.5074  0.3860  0.3860  0.4225  0.4225  0.3460  0.4365  0.3802  0.3802

  free energy =  -0.143445712697E+04  energy without entropy=  -0.143436585528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1447(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2991: real time    2.3000
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3626: real time    2.3956

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2559464E-04  (-0.6183740E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7092588 magnetization 

  free energy =  -0.143445715257E+04  energy without entropy=  -0.143436584412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.84722-16881.48692-17159.31177  -243.24852  -192.60376     1.68361
  Hartree  2431.50165  2838.19261  2584.02518  -198.83615  -239.69023   -33.00086
  E(xc)   -3992.04129 -3991.12122 -3992.19844     2.06803    -2.30187     0.63149
  Local    2612.31480  1749.02608  2287.46511   444.45353   445.39608    30.65559
  n-local -2682.50214 -2682.50214 -2682.50214     0.00000     0.00000     0.00000
  augment  1408.11628  1408.11628  1408.11628     0.00000     0.00000     0.00000
  Kinetic 10500.06445 10519.23814 10507.76506    -1.81973    -5.05151     2.97361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.02495   -16.16865   -22.27220     2.61717     5.74873     2.94343
  in kB     -19.19740   -11.48553   -15.82124     1.85913     4.08365     2.09089
  external pressure =      -15.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.10 kB
  Total+kin.    -1.609       6.882       4.017       3.228       3.327       2.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.45715257 eV

  energy  without entropy=    -1434.36584412  energy(sigma->0) =    -1434.42671642
 
 d Force =-0.3101841E+00[-0.441E+00,-0.179E+00]  d Energy =-0.3107737E+00 0.590E-03
 d Force =-0.1154826E+02[-0.136E+02,-0.950E+01]  d Ewald  =-0.1154786E+02-0.396E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.457153  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.058465 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5379: real time    0.6139
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4638.52       4573.27

    ORTHCH:  cpu time    0.2624: real time    0.2624
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.6380: real time   15.9480


--------------------------------------- Iteration   1448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0735
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7664: real time    3.7668
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9014: real time    3.9302

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2799064E+00  (-0.7347237E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7251747 magnetization 

  free energy =  -0.143417722053E+04  energy without entropy=  -0.143408883680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6735: real time    3.6738
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8131: real time    3.8382

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1170984E-01  (-0.1241232E-01)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7211606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2909  2.1597  1.9577  1.5891  1.3428  1.3428  1.3160  1.1661  1.1661  1.0664
  0.8726  0.8726  0.8345  0.7054  0.7054  0.6601  0.4377  0.4377  0.4867  0.4867
  0.2769  0.2769  0.5329  0.5329  0.4111  0.4111  0.4551  0.4551  0.2843  0.3178
  0.3739  0.3739  0.3980  0.3980  0.4020  0.4020

  free energy =  -0.143418893037E+04  energy without entropy=  -0.143410080407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0725
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4314: real time    3.4317
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5637: real time    3.6002

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4954911E-03  (-0.7053685E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7206920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.3116  2.0557  1.9977  1.5802  1.3880  1.3159  1.3159  1.2023  1.2023  1.0966
  0.8916  0.8916  0.8281  0.7721  0.7721  0.5893  0.5893  0.6205  0.2878  0.2878
  0.4525  0.4525  0.4433  0.4433  0.3312  0.3312  0.4988  0.4578  0.4578  0.3949
  0.3949  0.2841  0.3175  0.3800  0.3800  0.4236  0.3605

  free energy =  -0.143418942586E+04  energy without entropy=  -0.143410104620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1448(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0686
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.4214: real time    2.4216
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4863: real time    2.5186

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3056131E-04  (-0.8480581E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7206920 magnetization 

  free energy =  -0.143418945642E+04  energy without entropy=  -0.143410116641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5691: real time    0.5693
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.06389-16861.76271-17163.42645  -255.59685  -197.76983    -6.44876
  Hartree  2431.10889  2852.07511  2579.95188  -204.13581  -243.83860   -39.64410
  E(xc)   -3992.19202 -3991.34598 -3992.54400     2.22535    -2.28936     0.63803
  Local    2618.42386  1716.22547  2296.82876   461.59916   454.79889    45.67050
  n-local -2683.45600 -2683.45600 -2683.45600     0.00000     0.00000     0.00000
  augment  1408.03576  1408.03576  1408.03576     0.00000     0.00000     0.00000
  Kinetic 10501.89199 10520.69340 10507.88567    -2.29776    -4.73279     2.62524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.88290   -15.16644   -22.35587     1.79409     6.16831     2.84090
  in kB     -18.38613   -10.77360   -15.88067     1.27444     4.38171     2.01806
  external pressure =      -15.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      3.59 kB
  Total+kin.    -0.967       7.730       4.020       2.735       3.532       2.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.18945642 eV

  energy  without entropy=    -1434.10116641  energy(sigma->0) =    -1434.16002642
 
 d Force =-0.2674298E+00[-0.397E+00,-0.138E+00]  d Energy =-0.2676961E+00 0.266E-03
 d Force =-0.1039348E+02[-0.124E+02,-0.834E+01]  d Ewald  =-0.1039284E+02-0.637E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1530


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.189456  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.790769 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5327: real time    0.6191
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4640.20       4573.12

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7622: real time   16.1061


--------------------------------------- Iteration   1449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0930
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7503: real time    3.7506
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8831: real time    3.9357

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2289398E+00  (-0.5946201E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7316547 magnetization 

  free energy =  -0.143396048606E+04  energy without entropy=  -0.143387690709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0665: real time    0.0992
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6674: real time    3.6678
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8614

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9552960E-02  (-0.1023083E-01)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7259701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.2741  2.2150  1.9718  1.5765  1.5407  1.5407  1.3334  1.1555  1.1555  1.1084
  0.9069  0.9069  0.8530  0.8530  0.7308  0.7308  0.8020  0.5696  0.5696  0.4590
  0.4590  0.4794  0.4794  0.2862  0.2862  0.3863  0.3863  0.3984  0.3984  0.4347
  0.4347  0.3851  0.3851  0.2997  0.3269  0.3269  0.4085  0.4085  0.3488

  free energy =  -0.143397003903E+04  energy without entropy=  -0.143388623499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4128: real time    3.4131
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5423: real time    3.5764

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3919040E-03  (-0.5729158E-03)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7284463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.2414  2.2414  1.9504  1.9504  1.4506  1.4506  1.1148  1.0172  1.0172  0.8598
  0.8598  0.9220  0.7989  0.7989  0.8350  0.5654  0.5654  0.4399  0.4399  0.3893
  0.3893  0.3347  0.3347  0.2667  0.2942  0.4852  0.4852  0.4084  0.4084  0.3902
  0.3902  0.3726  0.3726  0.4200  0.4200

  free energy =  -0.143397043093E+04  energy without entropy=  -0.143388658692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1449(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0808
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3533: real time    2.3536
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4167: real time    2.4630

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4376141E-04  (-0.7125077E-04)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7284463 magnetization 

  free energy =  -0.143397047469E+04  energy without entropy=  -0.143388681262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.25464-16843.86156-17167.98736  -267.45880  -202.99786   -15.70540
  Hartree  2432.00200  2864.71841  2575.75289  -209.32991  -247.60638   -46.69579
  E(xc)   -3992.33595 -3991.55657 -3992.86072     2.36283    -2.25018     0.64915
  Local    2622.10683  1686.48297  2306.59850   478.06763   463.75827    62.12727
  n-local -2684.18232 -2684.18232 -2684.18232     0.00000     0.00000     0.00000
  augment  1407.94515  1407.94515  1407.94515     0.00000     0.00000     0.00000
  Kinetic 10503.50418 10521.87529 10507.83854    -2.66927    -4.30858     2.30336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.84623   -14.21011   -22.52679     0.97247     6.59527     2.67858
  in kB     -17.64972   -10.09427   -16.00209     0.69080     4.68501     1.90275
  external pressure =      -14.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      4.04 kB
  Total+kin.    -0.405       8.542       3.974       2.248       3.771       1.935


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.97047469 eV

  energy  without entropy=    -1433.88681262  energy(sigma->0) =    -1433.94258733
 
 d Force =-0.2187245E+00[-0.348E+00,-0.895E-01]  d Energy =-0.2189817E+00 0.257E-03
 d Force =-0.9149731E+01[-0.112E+02,-0.709E+01]  d Ewald  =-0.9148867E+01-0.864E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1315


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.970475  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.571787 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5400: real time    0.6078
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4643.58       4572.42

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.6351: real time   15.9794


--------------------------------------- Iteration   1450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.7721: real time    3.7725
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9031: real time    3.9338

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1778470E+00  (-0.6455336E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7346753 magnetization 

  free energy =  -0.143379258394E+04  energy without entropy=  -0.143371437322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0785
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6447: real time    3.6451
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8189

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1034965E-01  (-0.1104840E-01)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7337615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.4218  2.2229  1.9585  1.9585  1.4267  1.4267  1.2858  1.2858  1.0508  0.9244
  0.9244  0.9335  0.7931  0.7931  0.8317  0.5661  0.5661  0.4794  0.4794  0.4388
  0.4388  0.5324  0.5324  0.3405  0.3405  0.2692  0.2932  0.4083  0.4083  0.3511
  0.3511  0.4419  0.4419  0.4014  0.4014  0.4156  0.3767

  free energy =  -0.143380293360E+04  energy without entropy=  -0.143372518029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0726
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5391: real time    3.5394
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6787: real time    3.7074

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4305026E-03  (-0.6414403E-03)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7340423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.3341  2.3341  1.9430  1.9430  1.5276  1.5276  1.2849  1.2849  0.9935  0.9935
  1.0351  0.9101  0.8211  0.8211  0.7592  0.5699  0.5699  0.5722  0.5722  0.4289
  0.4289  0.2556  0.3313  0.3313  0.5203  0.4558  0.4558  0.2910  0.4149  0.4149
  0.4725  0.3521  0.3521  0.4353  0.4043  0.4043  0.3893  0.3893

  free energy =  -0.143380336410E+04  energy without entropy=  -0.143372534820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1450(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0688
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3606: real time    2.3608
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4254: real time    2.4580

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2461395E-04  (-0.7199615E-04)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7340423 magnetization 

  free energy =  -0.143380338871E+04  energy without entropy=  -0.143372551181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.34741-16827.91843-17172.96570  -278.69633  -208.17911   -26.05172
  Hartree  2433.11141  2875.57348  2570.95598  -213.88285  -250.94954   -54.34526
  E(xc)   -3992.44935 -3991.73170 -3993.12366     2.48077    -2.18917     0.66596
  Local    2624.24073  1660.22476  2317.05928   493.13705   472.12038    80.22527
  n-local -2684.72130 -2684.72130 -2684.72130     0.00000     0.00000     0.00000
  augment  1407.89563  1407.89563  1407.89563     0.00000     0.00000     0.00000
  Kinetic 10504.93679 10522.84071 10507.71112    -2.91398    -3.74396     2.01613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.96498   -13.46833   -22.82014     0.12467     7.05858     2.51038
  in kB     -17.02372    -9.56734   -16.21047     0.08856     5.01412     1.78327
  external pressure =      -14.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.36 kB
  Total+kin.     0.045       9.196       3.851       1.746       4.069       1.739


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.80338871 eV

  energy  without entropy=    -1433.72551181  energy(sigma->0) =    -1433.77742974
 
 d Force =-0.1666517E+00[-0.295E+00,-0.380E-01]  d Energy =-0.1670860E+00 0.434E-03
 d Force =-0.7873203E+01[-0.996E+01,-0.579E+01]  d Ewald  =-0.7872106E+01-0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.803389  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.404701 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5371: real time    0.6048
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4644.00       4570.59

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.7437: real time   16.0345


--------------------------------------- Iteration   1451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7385: real time    3.7388
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8702: real time    3.8991

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1251169E+00  (-0.6246531E-02)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7435224 magnetization 

  free energy =  -0.143367824719E+04  energy without entropy=  -0.143360775244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0692
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6414: real time    3.6417
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0084: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7735: real time    3.8070

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9838156E-02  (-0.1052032E-01)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7406787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.4149  2.1645  2.0626  2.0626  1.5023  1.5023  1.2707  1.2707  0.9337  0.9337
  0.8859  0.8859  0.6850  0.6850  0.6778  0.5192  0.5192  0.5552  0.5552  0.3318
  0.3318  0.2349  0.4169  0.4169  0.4891  0.4891  0.2947  0.4130  0.4130  0.3579
  0.3579  0.3739  0.3739  0.3726  0.4163

  free energy =  -0.143368808535E+04  energy without entropy=  -0.143361731349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0796
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3556: real time    3.3559
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4856: real time    3.5302

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4523726E-03  (-0.5879164E-03)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7403044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.4128  2.1631  2.0650  2.0650  1.5030  1.5030  1.2803  1.2803  0.9676  0.9676
  0.9251  0.9251  0.6890  0.6890  0.6149  0.6149  0.4957  0.4957  0.6016  0.3158
  0.3158  0.4409  0.4409  0.2379  0.4837  0.4837  0.4380  0.4380  0.2968  0.3937
  0.3937  0.3686  0.3686  0.3293  0.3626  0.3740

  free energy =  -0.143368853772E+04  energy without entropy=  -0.143361789111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1451(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0982
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2784: real time    2.2786
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3428: real time    2.4047

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4194927E-04  (-0.6596956E-04)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7403044 magnetization 

  free energy =  -0.143368857967E+04  energy without entropy=  -0.143361779950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.27406-16814.02683-17178.31887  -289.17874  -213.22550   -37.44178
  Hartree  2435.25663  2884.76253  2565.99487  -217.84864  -254.02481   -62.50422
  E(xc)   -3992.53190 -3991.87092 -3993.33055     2.57648    -2.10486     0.68423
  Local    2624.05174  1637.67010  2327.89651   506.74918   479.93502    99.83106
  n-local -2685.08923 -2685.08923 -2685.08923     0.00000     0.00000     0.00000
  augment  1407.89468  1407.89468  1407.89468     0.00000     0.00000     0.00000
  Kinetic 10506.16624 10523.54277 10507.48484    -3.00897    -3.05703     1.78147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.15738   -12.74837   -23.09922    -0.71069     7.52281     2.35075
  in kB     -16.45004    -9.05591   -16.40872    -0.50484     5.34389     1.66988
  external pressure =      -13.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.67 kB
  Total+kin.     0.445       9.825       3.745       1.256       4.404       1.565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68857967 eV

  energy  without entropy=    -1433.61779950  energy(sigma->0) =    -1433.66498628
 
 d Force =-0.1143587E+00[-0.244E+00, 0.152E-01]  d Energy =-0.1148090E+00 0.450E-03
 d Force =-0.6613118E+01[-0.873E+01,-0.450E+01]  d Ewald  =-0.6611865E+01-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.688580  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.289892 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5390: real time    0.6987
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4645.27       4572.14

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4399: real time   15.8435


--------------------------------------- Iteration   1452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0711
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7430: real time    3.7437
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time    3.9039

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7380111E-01  (-0.5665179E-02)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7499984 magnetization 

  free energy =  -0.143361473661E+04  energy without entropy=  -0.143355214654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6702: real time    3.6705
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8356

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8271541E-02  (-0.8917919E-02)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7428453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.3832  2.2336  2.0935  2.0935  1.5420  1.5420  1.3586  1.3586  1.0925  1.0925
  0.9066  0.9066  0.7571  0.7571  0.6211  0.6211  0.6809  0.5330  0.5330  0.2978
  0.2978  0.5218  0.5218  0.4665  0.4665  0.2538  0.2801  0.3719  0.3719  0.4562
  0.4562  0.4231  0.4231  0.3497  0.4002  0.4002  0.4025  0.3654

  free energy =  -0.143362300815E+04  energy without entropy=  -0.143356031374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3284: real time    3.3287
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4579: real time    3.4912

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3556333E-03  (-0.4848787E-03)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7439321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.3835  2.2353  2.0693  2.0693  1.5836  1.4971  1.3682  1.3682  1.1843  1.1843
  0.9041  0.9041  0.6884  0.6884  0.7217  0.7217  0.5957  0.5957  0.6758  0.3123
  0.3123  0.4790  0.4790  0.4883  0.4883  0.2529  0.3754  0.3754  0.2863  0.4695
  0.4695  0.3643  0.3643  0.4267  0.4267  0.3646  0.3646  0.4029  0.4029

  free energy =  -0.143362336378E+04  energy without entropy=  -0.143356079452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1452(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1832: real time    2.1835
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2466: real time    2.2794

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3263328E-04  (-0.5134533E-04)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7439321 magnetization 

  free energy =  -0.143362339642E+04  energy without entropy=  -0.143356082310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5545: real time    0.5557
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.96830-16802.23985-17183.99524  -298.78237  -218.07767   -49.81432
  Hartree  2438.55686  2892.63802  2560.50661  -221.14823  -256.59879   -71.25070
  E(xc)   -3992.60265 -3991.99264 -3993.49789     2.64648    -2.00234     0.69817
  Local    2621.30849  1618.44615  2339.38379   518.71529   486.89219   120.95223
  n-local -2685.25551 -2685.25551 -2685.25551     0.00000     0.00000     0.00000
  augment  1407.90613  1407.90613  1407.90613     0.00000     0.00000     0.00000
  Kinetic 10507.19419 10523.96646 10507.16499    -2.95961    -2.22979     1.60739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.49227   -12.16272   -23.41860    -1.52844     7.98360     2.19278
  in kB     -15.97756    -8.63989   -16.63559    -1.08574     5.67122     1.55766
  external pressure =      -13.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.90 kB
  Total+kin.     0.752      10.347       3.614       0.780       4.774       1.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.62339642 eV

  energy  without entropy=    -1433.56082310  energy(sigma->0) =    -1433.60253864
 
 d Force =-0.6483480E-01[-0.195E+00, 0.656E-01]  d Energy =-0.6518325E-01 0.348E-03
 d Force =-0.5417877E+01[-0.757E+01,-0.327E+01]  d Ewald  =-0.5416539E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.623396  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.224709 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5412: real time    0.5976
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4645.12       4566.52

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3324: real time   15.6146


--------------------------------------- Iteration   1453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0724
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7067: real time    3.7071
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8362: real time    3.8691

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3023965E-01  (-0.5794100E-02)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7496348 magnetization 

  free energy =  -0.143359312414E+04  energy without entropy=  -0.143353898170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0725
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6735: real time    3.6738
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8397

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9109374E-02  (-0.9722102E-02)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7437513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.3548  2.1421  2.1421  2.0532  1.4925  1.4925  1.2106  1.2106  1.0716  1.0716
  0.8594  0.8594  0.6721  0.6721  0.5971  0.5971  0.5093  0.5093  0.6008  0.6008
  0.2264  0.4202  0.4202  0.5235  0.5235  0.2778  0.3360  0.3360  0.4209  0.4209
  0.3352  0.3806  0.3806  0.3896  0.3896  0.3676

  free energy =  -0.143360223351E+04  energy without entropy=  -0.143354821015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3793: real time    3.3796
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0082: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5115: real time    3.5489

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3771148E-03  (-0.5152469E-03)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7456638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.3727  2.1494  2.1494  1.9917  1.5120  1.5120  1.1850  1.1850  1.0946  1.0946
  0.8842  0.8842  0.7952  0.6028  0.6028  0.6639  0.6639  0.6420  0.4938  0.4938
  0.5635  0.5635  0.2181  0.3859  0.3859  0.2787  0.3445  0.3445  0.4285  0.4285
  0.4514  0.3811  0.3811  0.3437  0.3524  0.3915  0.3915

  free energy =  -0.143360261063E+04  energy without entropy=  -0.143354853441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1453(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2590: real time    2.2592
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3327: real time    2.3588

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3673362E-04  (-0.5436035E-04)
 number of electron     896.0000289 magnetization 
 augmentation part      199.7456638 magnetization 

  free energy =  -0.143360264736E+04  energy without entropy=  -0.143354852603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1936: real time    0.1936
    FORCOR:  cpu time    0.0637: real time    0.0645
    FORHAR:  cpu time    0.0415: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.36778-16792.56915-17189.93616  -307.39527  -222.70562   -63.09407
  Hartree  2442.40112  2898.54482  2554.71845  -223.99496  -258.80694   -80.31403
  E(xc)   -3992.65774 -3992.09486 -3993.62604     2.69219    -1.88167     0.70656
  Local    2616.49886  1603.12087  2351.14488   529.18883   493.14314   143.23834
  n-local -2685.22746 -2685.22746 -2685.22746     0.00000     0.00000     0.00000
  augment  1407.94275  1407.94275  1407.94275     0.00000     0.00000     0.00000
  Kinetic 10508.08004 10524.16230 10506.79769    -2.78067    -1.26972     1.50511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.96170   -11.75222   -23.81737    -2.28988     8.47920     2.04190
  in kB     -15.60067    -8.34829   -16.91886    -1.62664     6.02327     1.45048
  external pressure =      -13.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.04 kB
  Total+kin.     0.975      10.730       3.427       0.346       5.206       1.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60264736 eV

  energy  without entropy=    -1433.54852603  energy(sigma->0) =    -1433.58460692
 
 d Force =-0.2044595E-01[-0.152E+00, 0.112E+00]  d Energy =-0.2074906E-01 0.303E-03
 d Force =-0.4331945E+01[-0.652E+01,-0.214E+01]  d Ewald  =-0.4330600E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.602647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.203960 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5420: real time    0.5986
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4642.17       4568.77

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   15.4487: real time   15.7604


--------------------------------------- Iteration   1454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0695
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7331: real time    3.7334
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8653: real time    3.8933

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6840388E-02  (-0.5245971E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7519380 magnetization 

  free energy =  -0.143360945102E+04  energy without entropy=  -0.143356271764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0737
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6852: real time    3.6857
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8171: real time    3.8549

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8908013E-02  (-0.9547322E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7470030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.3719  2.1614  2.1614  1.9816  1.5595  1.5595  1.1853  1.1853  1.1551  1.1551
  1.0173  1.0173  0.8448  0.8448  0.6120  0.6120  0.4681  0.4681  0.5954  0.5954
  0.5564  0.5564  0.4250  0.4250  0.2348  0.2779  0.3302  0.3302  0.4918  0.4918
  0.4362  0.4362  0.3712  0.3712  0.3701  0.3701  0.3900  0.3900  0.3959

  free energy =  -0.143361835903E+04  energy without entropy=  -0.143357187719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3521: real time    3.3524
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4838: real time    3.5178

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3887957E-03  (-0.4791051E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7466652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2414  2.2414  2.0152  2.0152  1.4418  1.4418  1.2499  1.2499  1.0534  1.0534
  0.7827  0.7827  0.7983  0.7983  0.4887  0.4887  0.6084  0.4964  0.4964  0.5132
  0.5132  0.3829  0.3829  0.2730  0.2730  0.4309  0.4309  0.3459  0.3459  0.4632
  0.3687  0.3746  0.3746  0.4134  0.4134

  free energy =  -0.143361874782E+04  energy without entropy=  -0.143357211760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1454(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2213: real time    2.2215
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2931: real time    2.3160

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4078065E-04  (-0.5052540E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7466652 magnetization 

  free energy =  -0.143361878861E+04  energy without entropy=  -0.143357229713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.41901-16784.99141-17196.07812  -314.91828  -227.11089   -77.18934
  Hartree  2447.32349  2902.96431  2548.74477  -226.07921  -260.82258   -89.70700
  E(xc)   -3992.69761 -3992.18412 -3993.71472     2.71324    -1.74454     0.70686
  Local    2609.15797  1591.32089  2363.15477   537.77938   498.87365   166.61725
  n-local -2685.06390 -2685.06390 -2685.06390     0.00000     0.00000     0.00000
  augment  1407.99669  1407.99669  1407.99669     0.00000     0.00000     0.00000
  Kinetic 10508.81431 10524.14405 10506.38996    -2.49176    -0.20472     1.47796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.51953   -11.44497   -24.20202    -2.99662     8.99092     1.90573
  in kB     -15.28658    -8.13002   -17.19211    -2.12867     6.38677     1.35375
  external pressure =      -13.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.14 kB
  Total+kin.     1.149      11.026       3.244      -0.051       5.684       1.139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.61878861 eV

  energy  without entropy=    -1433.57229713  energy(sigma->0) =    -1433.60329145
 
 d Force = 0.1639147E-01[-0.118E+00, 0.150E+00]  d Energy = 0.1614124E-01 0.250E-03
 d Force =-0.3385827E+01[-0.562E+01,-0.115E+01]  d Ewald  =-0.3384557E+01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1254


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.618789  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.220101 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5341: real time    0.6773
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4644.28       4568.62

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4116: real time   15.7800


--------------------------------------- Iteration   1455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6932: real time    3.6936
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8231: real time    3.8555

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3574297E-01  (-0.4237013E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.7515338 magnetization 

  free energy =  -0.143365449080E+04  energy without entropy=  -0.143361311068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0627: real time    0.0944
    SETDIJ:  cpu time    0.0251: real time    0.0278
     EDDAV:  cpu time    3.6830: real time    3.6833
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8398: real time    3.8736

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7842998E-02  (-0.8494866E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.7435358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2454  2.2454  2.0166  2.0166  1.4536  1.4536  1.2707  1.2707  1.0587  1.0587
  0.9510  0.9510  0.8051  0.8051  0.4966  0.4966  0.3941  0.3941  0.6230  0.5393
  0.5393  0.4611  0.4611  0.2600  0.2511  0.4647  0.4647  0.3517  0.3517  0.4941
  0.4941  0.3734  0.3734  0.3739  0.4169  0.4169  0.4107

  free energy =  -0.143366233380E+04  energy without entropy=  -0.143362119187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0884
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3490: real time    3.3493
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4810: real time    3.5337

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3569410E-03  (-0.4358280E-03)
 number of electron     896.0000155 magnetization 
 augmentation part      199.7452836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2341  2.2341  1.9996  1.9996  1.4344  1.4344  1.2648  1.2648  1.1013  1.1013
  0.9606  0.9606  0.8325  0.8325  0.4422  0.4422  0.5704  0.5704  0.6215  0.4970
  0.4970  0.4451  0.4451  0.4810  0.4810  0.2491  0.2699  0.4932  0.3999  0.3999
  0.3550  0.3550  0.3765  0.3765  0.3704  0.4138  0.4118  0.4118

  free energy =  -0.143366269074E+04  energy without entropy=  -0.143362131849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1455(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0714
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1936: real time    2.1938
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2692: real time    2.2948

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3194863E-04  (-0.4629321E-04)
 number of electron     896.0000155 magnetization 
 augmentation part      199.7452836 magnetization 

  free energy =  -0.143366272269E+04  energy without entropy=  -0.143362143064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.07928-16779.45506-17202.35401  -321.26647  -231.32480   -91.99228
  Hartree  2453.29207  2905.76109  2542.65138  -227.52146  -262.32834   -99.50392
  E(xc)   -3992.73412 -3992.26473 -3993.77034     2.71292    -1.58869     0.69413
  Local    2599.25387  1583.13518  2375.24739   544.58119   503.79991   191.06223
  n-local -2684.73096 -2684.73096 -2684.73096     0.00000     0.00000     0.00000
  augment  1408.05624  1408.05624  1408.05624     0.00000     0.00000     0.00000
  Kinetic 10509.46161 10523.92307 10505.94453    -2.13591     0.91500     1.53511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.11205   -11.20665   -24.58723    -3.62972     9.47309     1.79528
  in kB     -14.99712    -7.96073   -17.46574    -2.57840     6.72928     1.27529
  external pressure =      -13.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.21 kB
  Total+kin.     1.316      11.259       3.052      -0.398       6.173       1.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.66272269 eV

  energy  without entropy=    -1433.62143064  energy(sigma->0) =    -1433.64895867
 
 d Force = 0.4406151E-01[-0.922E-01, 0.180E+00]  d Energy = 0.4393408E-01 0.127E-03
 d Force =-0.2601212E+01[-0.488E+01,-0.324E+00]  d Ewald  =-0.2600072E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.662723  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.264035 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5240: real time    0.5888
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4645.27       4567.08

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.3558: real time   15.6629


--------------------------------------- Iteration   1456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0666
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7501: real time    3.7504
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8786: real time    3.9060

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5244139E-01  (-0.4451467E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7494610 magnetization 

  free energy =  -0.143371513213E+04  energy without entropy=  -0.143367558411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6544: real time    3.6548
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7838: real time    3.8173

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8460509E-02  (-0.9110924E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7440333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.2115  2.1066  1.9633  1.8394  1.3318  1.2464  1.2464  1.1574  1.1574  0.9345
  0.9345  0.7510  0.7510  0.8289  0.8289  0.5548  0.5548  0.4258  0.4258  0.5200
  0.5200  0.3893  0.3893  0.3181  0.3181  0.2869  0.5035  0.3538  0.3538  0.3487
  0.4541  0.4131  0.4131  0.3814  0.4234

  free energy =  -0.143372359264E+04  energy without entropy=  -0.143368422345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4065: real time    3.4068
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5426: real time    3.5617

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3755343E-03  (-0.4814211E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7453412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2170  2.1212  1.9452  1.8451  1.3562  1.3562  1.2065  1.0949  1.0949  0.9757
  0.9757  0.8380  0.8380  0.7372  0.7372  0.6127  0.6127  0.4458  0.4458  0.5190
  0.5190  0.3238  0.3238  0.2703  0.4576  0.4576  0.5202  0.3807  0.3807  0.3622
  0.3622  0.3499  0.4308  0.4308  0.4155  0.3871

  free energy =  -0.143372396817E+04  energy without entropy=  -0.143368453019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1456(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0622
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1925: real time    2.1927
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2638: real time    2.2825

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3015915E-04  (-0.5250092E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7453412 magnetization 

  free energy =  -0.143372399833E+04  energy without entropy=  -0.143368465768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0605
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.31837-16775.88567-17208.69649  -326.37192  -235.40352  -107.37885
  Hartree  2460.20484  2907.21374  2536.65715  -228.20587  -263.62873  -109.61399
  E(xc)   -3992.75892 -3992.33323 -3993.78527     2.69314    -1.41357     0.67084
  Local    2586.98872  1578.28495  2387.23755   549.43449   508.32695   216.39812
  n-local -2684.28752 -2684.28752 -2684.28752     0.00000     0.00000     0.00000
  augment  1408.15423  1408.15423  1408.15423     0.00000     0.00000     0.00000
  Kinetic 10510.03109 10523.55435 10505.47219    -1.74539     2.04598     1.66571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.61740   -10.93062   -24.87963    -4.19555     9.92711     1.74183
  in kB     -14.64574    -7.76465   -17.67345    -2.98034     7.05180     1.23733
  external pressure =      -13.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.33 kB
  Total+kin.     1.564      11.504       2.913      -0.701       6.668       0.982


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.72399833 eV

  energy  without entropy=    -1433.68465768  energy(sigma->0) =    -1433.71088478
 
 d Force = 0.6159123E-01[-0.770E-01, 0.200E+00]  d Energy = 0.6127564E-01 0.316E-03
 d Force =-0.1988916E+01[-0.431E+01, 0.329E+00]  d Ewald  =-0.1987932E+01-0.984E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.723998  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.325311 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5260: real time    0.6011
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4646.53       4566.23

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4064: real time   15.6640


--------------------------------------- Iteration   1457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7501: real time    3.7504
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8771: real time    3.9046

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5859552E-01  (-0.5478376E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7514651 magnetization 

  free energy =  -0.143378256370E+04  energy without entropy=  -0.143374110444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0646
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6587: real time    3.6590
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7965: real time    3.8182

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9134012E-02  (-0.9796646E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7427880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.1808  2.1808  2.0391  1.6747  1.5253  1.5253  1.2356  1.2356  1.0328  1.0328
  0.8372  0.8372  0.8918  0.8918  0.8136  0.8136  0.4585  0.4585  0.5141  0.5141
  0.5609  0.5609  0.2535  0.3540  0.3540  0.3188  0.3188  0.4232  0.4232  0.4985
  0.4733  0.4733  0.3354  0.4422  0.4422  0.3750  0.3969  0.3969

  free energy =  -0.143379169771E+04  energy without entropy=  -0.143375032291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0633
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4202: real time    3.4205
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5593: real time    3.5789

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3681803E-03  (-0.5255183E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7439907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.3161  2.0840  2.0840  1.7186  1.6110  1.6110  1.3250  1.1185  1.1185  0.9813
  0.9813  0.8308  0.8308  0.8311  0.8311  0.8377  0.7306  0.4333  0.4333  0.5527
  0.5527  0.5308  0.5308  0.4725  0.4725  0.2521  0.2798  0.3640  0.3640  0.4976
  0.3770  0.3770  0.3562  0.3562  0.3585  0.4270  0.4270  0.4218  0.4218

  free energy =  -0.143379206589E+04  energy without entropy=  -0.143375079411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1457(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2710: real time    2.2712
       DOS:  cpu time    0.0017: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time    2.3340: real time    2.3742

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3817664E-04  (-0.6206954E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7439907 magnetization 

  free energy =  -0.143379210407E+04  energy without entropy=  -0.143375070290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5501: real time    1.5502
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0420
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.12286-16774.19290-17215.03528  -330.18661  -239.42225  -123.21039
  Hartree  2467.84712  2907.41331  2530.97519  -228.31686  -264.65606  -119.99928
  E(xc)   -3992.78804 -3992.40425 -3993.78107     2.65554    -1.22235     0.63453
  Local    2572.57011  1576.56793  2398.79948   552.53858   512.45228   242.45596
  n-local -2683.70389 -2683.70389 -2683.70389     0.00000     0.00000     0.00000
  augment  1408.25657  1408.25657  1408.25657     0.00000     0.00000     0.00000
  Kinetic 10510.53682 10523.01287 10504.96918    -1.36339     3.15230     1.83309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.03564   -10.68183   -25.15129    -4.67274    10.30392     1.71391
  in kB     -14.23248    -7.58793   -17.86643    -3.31932     7.31947     1.21749
  external pressure =      -13.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.46 kB
  Total+kin.     1.896      11.716       2.774      -0.949       7.128       0.942


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.79210407 eV

  energy  without entropy=    -1433.75070290  energy(sigma->0) =    -1433.77830368
 
 d Force = 0.6827190E-01[-0.730E-01, 0.210E+00]  d Energy = 0.6810573E-01 0.166E-03
 d Force =-0.1550422E+01[-0.391E+01, 0.804E+00]  d Ewald  =-0.1549622E+01-0.800E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1248


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.792104  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.393417 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5277: real time    0.6236
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4644.84       4566.38

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   16.9993: real time   17.6195


--------------------------------------- Iteration   1458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0646
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7816: real time    3.7819
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9085: real time    3.9363

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5420874E-01  (-0.6220862E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7485699 magnetization 

  free energy =  -0.143384627463E+04  energy without entropy=  -0.143379898611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0640
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6629: real time    3.6632
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8004: real time    3.8254

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1016558E-01  (-0.1088587E-01)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7415743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1311  2.1311  1.7984  1.5915  1.5915  1.3222  1.1140  1.1140  1.1043  1.1043
  0.8161  0.8161  0.8841  0.8841  0.7047  0.5872  0.5872  0.4888  0.4888  0.5512
  0.5512  0.3932  0.3932  0.3204  0.3204  0.4536  0.4536  0.4939  0.3021  0.3264
  0.3264  0.3613  0.4069  0.4069  0.4175  0.4062

  free energy =  -0.143385644020E+04  energy without entropy=  -0.143380944618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1179
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.3890: real time    3.3893
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5640: real time    3.5963

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4588374E-03  (-0.5921962E-03)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7427295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1294  2.1294  1.7862  1.6466  1.6466  1.3214  1.1316  1.1316  1.0376  1.0376
  1.0048  1.0048  0.8536  0.8536  0.7087  0.7087  0.4896  0.4896  0.5492  0.5492
  0.2344  0.5418  0.4095  0.4095  0.3316  0.3316  0.4650  0.4650  0.3239  0.3239
  0.3490  0.4073  0.4073  0.4521  0.4521  0.4059  0.4377

  free energy =  -0.143385689904E+04  energy without entropy=  -0.143381000189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1458(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3398: real time    2.3400
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4030: real time    2.4318

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4663197E-04  (-0.7053352E-04)
 number of electron     895.9999752 magnetization 
 augmentation part      199.7427295 magnetization 

  free energy =  -0.143385694567E+04  energy without entropy=  -0.143381011322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.49656-16774.27649-17221.30198  -332.68203  -243.46864  -139.33841
  Hartree  2476.21988  2905.77770  2525.13154  -227.76350  -265.55099  -130.48097
  E(xc)   -3992.83679 -3992.49343 -3993.76747     2.59666    -1.01394     0.58359
  Local    2555.88784  1578.37277  2410.30294   553.78465   516.47454   268.89399
  n-local -2683.02763 -2683.02763 -2683.02763     0.00000     0.00000     0.00000
  augment  1408.32677  1408.32677  1408.32677     0.00000     0.00000     0.00000
  Kinetic 10511.02704 10522.36902 10504.44078    -0.99802     4.19888     2.01863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.53093   -10.58278   -25.52653    -5.06223    10.63985     1.67683
  in kB     -13.87396    -7.51757   -18.13298    -3.59600     7.55810     1.19115
  external pressure =      -13.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.52 kB
  Total+kin.     2.196      11.809       2.543      -1.144       7.574       0.895


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.85694567 eV

  energy  without entropy=    -1433.81011322  energy(sigma->0) =    -1433.84133485
 
 d Force = 0.6475572E-01[-0.784E-01, 0.208E+00]  d Energy = 0.6484161E-01-0.859E-04
 d Force =-0.1276695E+01[-0.366E+01, 0.111E+01]  d Ewald  =-0.1276080E+01-0.615E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.856946  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.458258 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5242: real time    0.6472
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4648.08       4564.55

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.6126: real time   17.6531


--------------------------------------- Iteration   1459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0645
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8035: real time    3.8039
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9289: real time    3.9569

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3997553E-01  (-0.7816774E-02)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7442115 magnetization 

  free energy =  -0.143389687457E+04  energy without entropy=  -0.143384243671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6432: real time    3.6435
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8032

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1159208E-01  (-0.1232913E-01)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7386510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1951  2.0096  1.9065  1.6722  1.6722  1.3469  1.2294  1.2294  1.0557  1.0557
  0.8682  0.8682  0.9489  0.9489  0.7915  0.7915  0.4991  0.4991  0.6173  0.5299
  0.5299  0.2305  0.5248  0.5248  0.4033  0.4033  0.4893  0.4893  0.3627  0.3627
  0.2987  0.3056  0.4017  0.4017  0.3300  0.3828  0.3940  0.3940  0.4261

  free energy =  -0.143390846666E+04  energy without entropy=  -0.143385404486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0994
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3541: real time    3.3544
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4848: real time    3.5489

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.5011446E-03  (-0.6873426E-03)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7400146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.1984  1.7781  1.7781  1.7975  1.2687  1.2687  1.2436  1.2436  1.0102  1.0102
  0.8952  0.8952  0.7201  0.7201  0.5346  0.5346  0.6418  0.6418  0.2545  0.3562
  0.3562  0.4573  0.4573  0.3094  0.3094  0.4079  0.4079  0.4318  0.4318  0.4694
  0.4429  0.3625  0.3625  0.4008  0.4008

  free energy =  -0.143390896780E+04  energy without entropy=  -0.143385457160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1459(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0640
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4179: real time    2.4181
       DOS:  cpu time    0.0019: real time    0.6538
    --------------------------------------------
      LOOP:  cpu time    2.4905: real time    3.1617

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6315656E-04  (-0.8387543E-04)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7400146 magnetization 

  free energy =  -0.143390903096E+04  energy without entropy=  -0.143385463433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0670: real time    0.0671
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.46282-16776.03040-17227.43266  -333.85181  -247.63630  -155.60539
  Hartree  2485.63603  2903.32540  2519.50555  -226.53440  -266.54038  -140.93764
  E(xc)   -3992.89913 -3992.59077 -3993.73573     2.52387    -0.79209     0.52649
  Local    2536.81423  1582.69087  2421.42820   553.20345   520.69893   295.47110
  n-local -2682.33747 -2682.33747 -2682.33747     0.00000     0.00000     0.00000
  augment  1408.38487  1408.38487  1408.38487     0.00000     0.00000     0.00000
  Kinetic 10511.57431 10521.64833 10503.97060    -0.67912     5.16759     2.17692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.92147   -10.54065   -25.84812    -5.33801    10.89775     1.63149
  in kB     -13.44102    -7.48763   -18.36142    -3.79190     7.74131     1.15894
  external pressure =      -13.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.59 kB
  Total+kin.     2.594      11.851       2.330      -1.269       7.972       0.838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.90903096 eV

  energy  without entropy=    -1433.85463433  energy(sigma->0) =    -1433.89089875
 
 d Force = 0.5229367E-01[-0.927E-01, 0.197E+00]  d Energy = 0.5208528E-01 0.208E-03
 d Force =-0.1149973E+01[-0.356E+01, 0.126E+01]  d Ewald  =-0.1149521E+01-0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.909031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.510344 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5234: real time    0.6033
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36845.58 KBytes
  max/ min on nodes  :       4645.27       4567.08

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6423: real time   17.7408


--------------------------------------- Iteration   1460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0842
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7125: real time    3.7128
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8398: real time    3.8869

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2219974E-01  (-0.4934760E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7444428 magnetization 

  free energy =  -0.143393116754E+04  energy without entropy=  -0.143386915778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6442: real time    3.6446
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8099

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8888847E-02  (-0.9674795E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7364644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1722  1.8699  1.7927  1.7927  1.3305  1.3305  1.2251  1.2251  1.0871  1.0871
  0.9275  0.9275  0.7921  0.7921  0.6659  0.6659  0.6129  0.6129  0.4741  0.4741
  0.5553  0.4711  0.4711  0.2320  0.2540  0.4185  0.4185  0.3643  0.3643  0.3235
  0.4807  0.3534  0.3966  0.3966  0.3857  0.4285  0.4285

  free energy =  -0.143394005639E+04  energy without entropy=  -0.143387825280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0751
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3046: real time    3.3049
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4449: real time    3.4776

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3706955E-03  (-0.5215831E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7385449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1704  1.8384  1.8384  1.8784  1.3409  1.3409  1.2269  1.2269  1.0716  1.0716
  0.8725  0.8725  0.9276  0.9276  0.7435  0.7435  0.5021  0.5021  0.5989  0.5989
  0.2275  0.5691  0.2541  0.4615  0.4615  0.5141  0.3731  0.3731  0.4368  0.4368
  0.4011  0.4011  0.3235  0.4197  0.3612  0.3612  0.3709  0.3997

  free energy =  -0.143394042709E+04  energy without entropy=  -0.143387861404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1460(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0611
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.1803: real time    2.1805
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2507: real time    2.2685

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1626818E-04  (-0.6153105E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7385449 magnetization 

  free energy =  -0.143394044335E+04  energy without entropy=  -0.143387861978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.06744-16779.34560-17233.36436  -333.71344  -252.01676  -171.84864
  Hartree  2495.65714  2899.81542  2513.77894  -224.63526  -267.39462  -151.35567
  E(xc)   -3992.98335 -3992.70029 -3993.69255     2.43256    -0.55712     0.46153
  Local    2515.78342  1589.60800  2432.43716   550.76005   524.98902   322.01685
  n-local -2681.64732 -2681.64732 -2681.64732     0.00000     0.00000     0.00000
  augment  1408.43648  1408.43648  1408.43648     0.00000     0.00000     0.00000
  Kinetic 10512.20394 10520.87372 10503.57248    -0.39166     6.04614     2.28912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.24861   -10.59107   -26.11066    -5.54774    11.06667     1.56320
  in kB     -12.96305    -7.52345   -18.54792    -3.94088     7.86130     1.11043
  external pressure =      -13.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.67 kB
  Total+kin.     3.063      11.817       2.139      -1.362       8.307       0.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.94044335 eV

  energy  without entropy=    -1433.87861978  energy(sigma->0) =    -1433.91983550
 
 d Force = 0.3212359E-01[-0.114E+00, 0.178E+00]  d Energy = 0.3141240E-01 0.711E-03
 d Force =-0.1149549E+01[-0.358E+01, 0.128E+01]  d Ewald  =-0.1149240E+01-0.309E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0951


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.940443  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.541756 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5192: real time    0.6042
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4641.47       4569.19

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.2504: real time   15.5338


--------------------------------------- Iteration   1461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1139
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7410: real time    3.7418
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8690: real time    3.9471

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4884668E-02  (-0.4803954E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.7411094 magnetization 

  free energy =  -0.143393554242E+04  energy without entropy=  -0.143386818631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6037: real time    3.6042
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7446: real time    3.7677

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9166790E-02  (-0.9847046E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.7390702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.2614  1.7632  1.7632  1.4223  1.4223  1.4084  1.4084  1.0479  1.0479  0.9968
  0.9968  0.8194  0.8194  0.8104  0.8104  0.5262  0.5262  0.5738  0.5738  0.2292
  0.4992  0.4992  0.3762  0.3762  0.4419  0.4419  0.4620  0.4620  0.3251  0.3251
  0.4410  0.3798  0.3798  0.3333  0.3614

  free energy =  -0.143394470921E+04  energy without entropy=  -0.143387766787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0656
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.3676: real time    3.3681
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5049: real time    3.5298

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4250861E-03  (-0.5510048E-03)
 number of electron     895.9999858 magnetization 
 augmentation part      199.7381547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.2966  1.7543  1.7543  1.4408  1.4408  1.4302  1.4302  1.0118  1.0118  0.9721
  0.9721  0.9406  0.9406  0.8141  0.8141  0.6794  0.5294  0.5294  0.5660  0.5660
  0.2238  0.4555  0.4555  0.3754  0.3754  0.3602  0.3602  0.3343  0.3343  0.3515
  0.3515  0.4809  0.4809  0.4121  0.4121  0.4609

  free energy =  -0.143394513429E+04  energy without entropy=  -0.143387798606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1461(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0757
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1732: real time    2.1742
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2392: real time    2.2777

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2450816E-04  (-0.6551702E-04)
 number of electron     895.9999858 magnetization 
 augmentation part      199.7381547 magnetization 

  free energy =  -0.143394515880E+04  energy without entropy=  -0.143387798087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0643: real time    0.0653
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.37773-16784.11118-17239.04019  -332.30566  -256.69321  -187.90500
  Hartree  2506.54927  2895.47294  2508.81184  -222.42547  -268.41678  -161.62775
  E(xc)   -3993.07348 -3992.80298 -3993.62241     2.33170    -0.31277     0.39118
  Local    2492.85513  1599.02032  2442.57264   546.94189   529.73619   348.28095
  n-local -2681.02763 -2681.02763 -2681.02763     0.00000     0.00000     0.00000
  augment  1408.54124  1408.54124  1408.54124     0.00000     0.00000     0.00000
  Kinetic 10512.89785 10520.05426 10503.27694    -0.17332     6.83210     2.34302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.26682   -10.48451   -26.11906    -5.63084    11.14552     1.48241
  in kB     -12.26563    -7.44776   -18.55389    -3.99991     7.91731     1.05304
  external pressure =      -12.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.92 kB
  Total+kin.     3.775      11.886       2.107      -1.381       8.574       0.673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.94515880 eV

  energy  without entropy=    -1433.87798087  energy(sigma->0) =    -1433.92276616
 
 d Force = 0.5576012E-02[-0.142E+00, 0.153E+00]  d Energy = 0.4715448E-02 0.861E-03
 d Force =-0.1248650E+01[-0.369E+01, 0.119E+01]  d Ewald  =-0.1248485E+01-0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.945159  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.546471 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5118: real time    0.5848
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4640.77       4570.31

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.2723: real time   15.5966


--------------------------------------- Iteration   1462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0727
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7280: real time    3.7285
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8568: real time    3.8928

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3550905E-01  (-0.4551448E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7478922 magnetization 

  free energy =  -0.143390962525E+04  energy without entropy=  -0.143384087242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0618
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6122: real time    3.6125
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7516: real time    3.7710

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8922449E-02  (-0.9633891E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7409471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.3579  1.7782  1.7782  1.4814  1.4814  1.4914  1.4914  1.0492  1.0492  1.0556
  1.0556  1.0120  1.0120  0.7992  0.7992  0.5541  0.5541  0.6184  0.6184  0.2291
  0.6012  0.5632  0.3970  0.3970  0.4770  0.4770  0.3332  0.3332  0.3589  0.3589
  0.4957  0.4676  0.4676  0.3382  0.3873  0.3873  0.3769  0.4226

  free energy =  -0.143391854770E+04  energy without entropy=  -0.143384978922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3183: real time    3.3186
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4493: real time    3.4756

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3879171E-03  (-0.5267380E-03)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7410341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.3761  1.7437  1.7437  1.5932  1.5932  1.5147  1.5147  1.1412  1.1412  1.0228
  1.0228  1.0433  1.0433  0.8107  0.8107  0.6500  0.6500  0.5506  0.5506  0.6139
  0.5708  0.5708  0.2289  0.5681  0.4086  0.4086  0.4179  0.4179  0.3510  0.3510
  0.3381  0.3381  0.3551  0.3735  0.3735  0.4094  0.4094  0.4661  0.4605

  free energy =  -0.143391893561E+04  energy without entropy=  -0.143385003783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1462(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2128: real time    2.2130
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2843: real time    2.3068

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4433840E-04  (-0.6749233E-04)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7410341 magnetization 

  free energy =  -0.143391897995E+04  energy without entropy=  -0.143385007384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5691: real time    0.5694
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.48496-16790.21639-17244.40751  -329.69041  -261.73518  -203.61509
  Hartree  2517.99602  2890.14900  2504.24325  -219.66552  -269.65735  -171.54718
  E(xc)   -3993.18858 -3992.91821 -3993.54706     2.21543    -0.06031     0.32011
  Local    2468.24537  1610.80288  2452.02546   541.51888   535.13325   373.88646
  n-local -2680.47349 -2680.47349 -2680.47349     0.00000     0.00000     0.00000
  augment  1408.63492  1408.63492  1408.63492     0.00000     0.00000     0.00000
  Kinetic 10513.68087 10519.21429 10503.12102     0.00096     7.51551     2.31907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.22133   -10.43848   -26.03489    -5.62065    11.19591     1.36337
  in kB     -11.52295    -7.41506   -18.49410    -3.99268     7.95311     0.96848
  external pressure =      -12.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.19 kB
  Total+kin.     4.558      11.904       2.120      -1.350       8.811       0.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.91897995 eV

  energy  without entropy=    -1433.85007384  energy(sigma->0) =    -1433.89601125
 
 d Force =-0.2586060E-01[-0.175E+00, 0.123E+00]  d Energy =-0.2617885E-01 0.318E-03
 d Force =-0.1420281E+01[-0.387E+01, 0.103E+01]  d Ewald  =-0.1420226E+01-0.547E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.918980  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.520293 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5098: real time    0.5786
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36827.72 KBytes
  max/ min on nodes  :       4637.39       4567.78

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2635: real time   15.5341


--------------------------------------- Iteration   1463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0679
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7275: real time    3.7280
       DOS:  cpu time    0.0021: real time    0.0045
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8557: real time    3.8890

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6994159E-01  (-0.4762533E-02)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7467076 magnetization 

  free energy =  -0.143384899402E+04  energy without entropy=  -0.143378205875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0780
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6302: real time    3.6306
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8044

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9910857E-02  (-0.1066628E-01)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7406767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.1171  1.8766  1.8766  1.4314  1.4314  1.3930  1.2888  1.2888  1.1819  1.1819
  0.8027  0.8027  0.8759  0.7842  0.7842  0.6139  0.6139  0.6623  0.4739  0.4739
  0.5190  0.5190  0.5346  0.5346  0.3689  0.3689  0.4097  0.4097  0.2863  0.2863
  0.3331  0.3331  0.4227  0.3547  0.3547  0.3789

  free energy =  -0.143385890488E+04  energy without entropy=  -0.143379208512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0623
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3483: real time    3.3488
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0069: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4871: real time    3.5065

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4342796E-03  (-0.6003156E-03)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7422709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1938  1.8464  1.8464  1.4949  1.4949  1.3631  1.3631  1.1414  1.1414  1.1191
  0.7444  0.7444  0.8939  0.8939  0.7879  0.7879  0.7431  0.6087  0.6087  0.4429
  0.4429  0.5153  0.5153  0.5116  0.5116  0.4282  0.4282  0.3486  0.3486  0.2976
  0.2976  0.3574  0.3574  0.3263  0.3609  0.3609  0.4287

  free energy =  -0.143385933916E+04  energy without entropy=  -0.143379252305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1463(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0879
    SETDIJ:  cpu time    0.0243: real time    0.0270
     EDDAV:  cpu time    2.2819: real time    2.2821
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3529: real time    2.3990

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5228624E-04  (-0.7328895E-04)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7422709 magnetization 

  free energy =  -0.143385939145E+04  energy without entropy=  -0.143379265651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0333: real time    0.0333
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.50480-16797.54958-17249.41812  -325.95133  -267.19464  -218.82794
  Hartree  2529.84086  2883.99044  2499.81091  -216.31397  -271.15877  -181.01098
  E(xc)   -3993.33665 -3993.05504 -3993.48439     2.08770     0.18981     0.24394
  Local    2442.17912  1624.62363  2460.94601   534.55665   541.16003   398.53674
  n-local -2680.01779 -2680.01779 -2680.01779     0.00000     0.00000     0.00000
  augment  1408.67613  1408.67613  1408.67613     0.00000     0.00000     0.00000
  Kinetic 10514.54092 10518.36495 10503.13998     0.09875     8.12820     2.22751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.25370   -10.59873   -25.97875    -5.52221    11.12464     1.16926
  in kB     -10.83559    -7.52890   -18.45422    -3.92274     7.90248     0.83059
  external pressure =      -12.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.39 kB
  Total+kin.     5.310      11.768       2.094      -1.276       8.947       0.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.85939145 eV

  energy  without entropy=    -1433.79265651  energy(sigma->0) =    -1433.83714647
 
 d Force =-0.5951066E-01[-0.208E+00, 0.891E-01]  d Energy =-0.5958851E-01 0.779E-04
 d Force =-0.1636453E+01[-0.408E+01, 0.807E+00]  d Ewald  =-0.1636476E+01 0.239E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.859391  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.460704 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5176: real time    0.5798
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36823.36 KBytes
  max/ min on nodes  :       4635.98       4569.89

    ORTHCH:  cpu time    0.2491: real time    0.2491
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3829: real time   15.6693


--------------------------------------- Iteration   1464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0758
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7028: real time    3.7033
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8725

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1045214E+00  (-0.5918825E-02)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7468299 magnetization 

  free energy =  -0.143375481778E+04  energy without entropy=  -0.143369340289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1172
    SETDIJ:  cpu time    0.0249: real time    0.0257
     EDDAV:  cpu time    3.6285: real time    3.6290
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.8017: real time    3.8438

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1041773E-01  (-0.1109835E-01)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7426886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.0066  2.0066  1.9559  1.3963  1.3963  1.3632  1.3632  1.3624  1.3624  1.0831
  1.0831  0.8017  0.8017  0.9743  0.8193  0.8193  0.7646  0.6157  0.6157  0.4431
  0.4431  0.5152  0.5152  0.5503  0.5503  0.3701  0.3701  0.2805  0.2805  0.4146
  0.4146  0.3345  0.3345  0.3680  0.3680  0.4161  0.4161  0.4214  0.4045

  free energy =  -0.143376523551E+04  energy without entropy=  -0.143370388274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0730
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3939: real time    3.3942
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5267: real time    3.5607

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4627194E-03  (-0.5797422E-03)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7443524 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0498  2.0498  1.7935  1.7935  1.3509  1.3509  1.2580  1.0211  1.0211  1.0363
  0.8575  0.8575  0.7463  0.7463  0.7065  0.5630  0.5630  0.4715  0.4715  0.5465
  0.5465  0.2755  0.2755  0.4670  0.4670  0.3485  0.3485  0.3936  0.3936  0.4414
  0.4169  0.4169  0.3420  0.3420  0.3592

  free energy =  -0.143376569823E+04  energy without entropy=  -0.143370436571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1464(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0633
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2604: real time    2.2608
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3331: real time    2.3529

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4560383E-04  (-0.6258736E-04)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7443524 magnetization 

  free energy =  -0.143376574384E+04  energy without entropy=  -0.143370437551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.57538-16805.99936-17254.02871  -321.18784  -273.10245  -233.40231
  Hartree  2542.17476  2877.19110  2495.94377  -212.60940  -273.03526  -190.07306
  E(xc)   -3993.50172 -3993.19848 -3993.42096     1.94509     0.43850     0.16227
  Local    2414.80097  1640.29063  2468.97089   526.35630   548.04084   422.17486
  n-local -2679.66710 -2679.66710 -2679.66710     0.00000     0.00000     0.00000
  augment  1408.70599  1408.70599  1408.70599     0.00000     0.00000     0.00000
  Kinetic 10515.46198 10517.53827 10503.36345     0.14250     8.65120     2.07659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.23197   -10.77043   -25.76414    -5.35335    10.99283     0.93835
  in kB     -10.10980    -7.65086   -18.30177    -3.80279     7.80884     0.66657
  external pressure =      -12.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.63 kB
  Total+kin.     6.123      11.618       2.164      -1.171       9.024       0.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76574384 eV

  energy  without entropy=    -1433.70437551  energy(sigma->0) =    -1433.74528773
 
 d Force =-0.9333964E-01[-0.242E+00, 0.552E-01]  d Energy =-0.9364761E-01 0.308E-03
 d Force =-0.1868765E+01[-0.430E+01, 0.567E+00]  d Ewald  =-0.1868865E+01 0.100E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.765744  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.367056 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5221: real time    0.5743
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36828.70 KBytes
  max/ min on nodes  :       4635.00       4572.84

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4201: real time   15.6924


--------------------------------------- Iteration   1465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0631
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7589: real time    3.7592
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8860: real time    3.9119

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1387744E+00  (-0.7308911E-02)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7505162 magnetization 

  free energy =  -0.143362692388E+04  energy without entropy=  -0.143357298000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0723
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6413: real time    3.6433
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7803: real time    3.8099

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1193796E-01  (-0.1257836E-01)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7463554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.0608  2.0608  1.8369  1.8369  1.3963  1.3112  1.2240  1.0623  0.9840  0.9840
  0.8173  0.8173  0.8977  0.8977  0.6620  0.6620  0.7092  0.5471  0.5471  0.5404
  0.5249  0.5249  0.4545  0.4545  0.3753  0.3753  0.2506  0.4388  0.4388  0.2859
  0.4321  0.3517  0.3517  0.3760  0.3760  0.3561  0.3561

  free energy =  -0.143363886184E+04  energy without entropy=  -0.143358486731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4205: real time    3.4208
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5583: real time    3.5772

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5019966E-03  (-0.6677897E-03)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7473261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1898  2.0459  1.8481  1.8481  1.3157  1.3157  1.3149  0.9845  0.9845  1.0215
  0.8278  0.8278  0.8653  0.8653  0.6853  0.6853  0.7220  0.5932  0.5932  0.5325
  0.5325  0.5450  0.5450  0.4573  0.4573  0.3795  0.3795  0.2704  0.2704  0.3917
  0.3917  0.4325  0.3548  0.3548  0.3279  0.3746  0.3746  0.3652

  free energy =  -0.143363936383E+04  energy without entropy=  -0.143358549068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1465(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0321: real time    0.0717
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3555: real time    2.3557
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4154: real time    2.4559

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4185109E-04  (-0.7425631E-04)
 number of electron     896.0000525 magnetization 
 augmentation part      199.7473261 magnetization 

  free energy =  -0.143363940569E+04  energy without entropy=  -0.143358556061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.85633-16815.45580-17258.19874  -315.51606  -279.46746  -247.20715
  Hartree  2554.82158  2869.81377  2492.46880  -208.63821  -275.15103  -198.50816
  E(xc)   -3993.68635 -3993.34872 -3993.36525     1.79329     0.68088     0.07743
  Local    2386.42671  1657.61775  2476.22717   517.15282   555.62411   444.39328
  n-local -2679.40701 -2679.40701 -2679.40701     0.00000     0.00000     0.00000
  augment  1408.71408  1408.71408  1408.71408     0.00000     0.00000     0.00000
  Kinetic 10516.40515 10516.70621 10503.76273     0.11125     9.11215     1.88644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.21365   -10.99119   -25.42969    -5.09691    10.79864     0.64184
  in kB      -9.38642    -7.80768   -18.06419    -3.62063     7.67091     0.45593
  external pressure =      -11.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.90 kB
  Total+kin.     6.955      11.427       2.303      -1.025       9.036      -0.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.63940569 eV

  energy  without entropy=    -1433.58556061  energy(sigma->0) =    -1433.62145733
 
 d Force =-0.1258195E+00[-0.274E+00, 0.222E-01]  d Energy =-0.1263382E+00 0.519E-03
 d Force =-0.2092346E+01[-0.451E+01, 0.330E+00]  d Ewald  =-0.2092495E+01 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1781


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.639406  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.240718 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5286: real time    0.6776
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36841.50 KBytes
  max/ min on nodes  :       4635.00       4573.12

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5799: real time   15.9852


--------------------------------------- Iteration   1466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0679
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7527: real time    3.7529
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8779: real time    3.9101

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1662980E+00  (-0.5035780E-02)
 number of electron     896.0000406 magnetization 
 augmentation part      199.7519857 magnetization 

  free energy =  -0.143347306585E+04  energy without entropy=  -0.143342754978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0626
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6486: real time    3.6489
       DOS:  cpu time    0.0019: real time    1.5573
    CHARGE:  cpu time    0.0583: real time    0.0653
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7765: real time    5.3680

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1022465E-01  (-0.1085437E-01)
 number of electron     896.0000406 magnetization 
 augmentation part      199.7524713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.2449  2.0388  1.7968  1.7968  1.3821  1.1678  1.0776  1.0776  1.0488  0.9298
  0.9298  0.7298  0.7298  0.8346  0.8346  0.4748  0.4748  0.5631  0.5631  0.5406
  0.5406  0.5521  0.3577  0.3577  0.2714  0.2714  0.4466  0.4466  0.3566  0.3566
  0.3152  0.4508  0.3497  0.4021  0.3872

  free energy =  -0.143348329050E+04  energy without entropy=  -0.143343776612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0653
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3542: real time    3.3545
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4950: real time    3.5151

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4370890E-03  (-0.5688601E-03)
 number of electron     896.0000407 magnetization 
 augmentation part      199.7510809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.2522  2.0430  1.8135  1.8135  1.3827  1.1696  1.0532  1.0532  1.0589  0.9402
  0.9402  0.7270  0.7270  0.8743  0.8743  0.6520  0.6520  0.6095  0.4767  0.4767
  0.5201  0.5201  0.2777  0.2777  0.3552  0.3552  0.4468  0.4468  0.3641  0.3641
  0.4628  0.3427  0.3427  0.3464  0.3907  0.3907

  free energy =  -0.143348372759E+04  energy without entropy=  -0.143343818229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1466(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0603
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2897: real time    2.2899
       DOS:  cpu time    0.0021: real time    1.0516
    --------------------------------------------
      LOOP:  cpu time    2.3613: real time    3.4285

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3254285E-04  (-0.6650173E-04)
 number of electron     896.0000407 magnetization 
 augmentation part      199.7510809 magnetization 

  free energy =  -0.143348376013E+04  energy without entropy=  -0.143343816275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5582: real time    0.5583
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.52275-16825.81255-17261.89336  -309.06634  -286.27715  -260.12485
  Hartree  2567.72411  2861.88023  2489.60357  -204.43161  -277.69462  -206.19687
  E(xc)   -3993.87742 -3993.49290 -3993.31197     1.62884     0.91540    -0.00890
  Local    2357.31577  1676.52975  2482.50346   507.02969   564.11929   464.94123
  n-local -2679.21990 -2679.21990 -2679.21990     0.00000     0.00000     0.00000
  augment  1408.72620  1408.72620  1408.72620     0.00000     0.00000     0.00000
  Kinetic 10517.35081 10515.86227 10504.35468     0.03113     9.51623     1.66642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.13466   -11.15838   -24.86879    -4.80830    10.57914     0.27704
  in kB      -8.61996    -7.92644   -17.66575    -3.41561     7.51498     0.19679
  external pressure =      -11.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.24 kB
  Total+kin.     7.850      11.269       2.590      -0.877       9.008      -0.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48376013 eV

  energy  without entropy=    -1433.43816275  energy(sigma->0) =    -1433.46856100
 
 d Force =-0.1552060E+00[-0.303E+00,-0.790E-02]  d Energy =-0.1556456E+00 0.440E-03
 d Force =-0.2281986E+01[-0.469E+01, 0.122E+00]  d Ewald  =-0.2282179E+01 0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.483760  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.085073 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5243: real time    0.5835
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36835.17 KBytes
  max/ min on nodes  :       4637.95       4575.38

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4473: real time   18.6643


--------------------------------------- Iteration   1467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0597
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7422: real time    3.7425
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    3.8926

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1900115E+00  (-0.4614402E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7586842 magnetization 

  free energy =  -0.143329371607E+04  energy without entropy=  -0.143325620518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0619
    SETDIJ:  cpu time    0.0257: real time    0.0269
     EDDAV:  cpu time    3.6642: real time    3.6647
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8216

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9815149E-02  (-0.1043772E-01)
 number of electron     896.0000189 magnetization 
 augmentation part      199.7568869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.2322  2.0401  1.8706  1.8706  1.2109  1.2109  1.1941  1.1941  0.7894  0.7894
  0.9813  0.9813  0.8924  0.8924  0.8462  0.8462  0.5994  0.5994  0.5442  0.5044
  0.5044  0.4717  0.4717  0.4292  0.4292  0.2748  0.2748  0.3632  0.3632  0.4640
  0.4640  0.3980  0.3980  0.3104  0.3451  0.3911  0.3911  0.3750

  free energy =  -0.143330353122E+04  energy without entropy=  -0.143326604950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0823
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.2973: real time    3.2977
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4363: real time    3.4745

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3872578E-03  (-0.5589575E-03)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7574899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.2312  2.0464  1.8725  1.8725  0.7972  0.7972  1.2372  1.2372  1.1981  1.1981
  1.0044  1.0044  0.8741  0.8741  0.8919  0.8919  0.6122  0.6122  0.4383  0.4383
  0.5116  0.5116  0.4800  0.4800  0.5337  0.3684  0.3684  0.2816  0.2816  0.3024
  0.3024  0.4658  0.4658  0.3980  0.3980  0.4000  0.4000  0.3553  0.3744

  free energy =  -0.143330391848E+04  energy without entropy=  -0.143326639442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1467(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0613
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2466: real time    2.2468
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3167: real time    2.3361

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3427693E-04  (-0.6278344E-04)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7574899 magnetization 

  free energy =  -0.143330395276E+04  energy without entropy=  -0.143326642583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0659
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.76103-16836.96767-17265.08360  -301.98071  -293.49766  -272.04926
  Hartree  2580.94258  2853.92536  2486.91231  -200.15083  -280.55773  -213.11426
  E(xc)   -3994.07006 -3993.62290 -3993.25425     1.45029     1.13720    -0.09927
  Local    2327.53512  1696.34949  2488.21474   496.29928   573.34921   483.70048
  n-local -2679.14155 -2679.14155 -2679.14155     0.00000     0.00000     0.00000
  augment  1408.74901  1408.74901  1408.74901     0.00000     0.00000     0.00000
  Kinetic 10518.32520 10515.02080 10505.13452    -0.05653     9.88111     1.43156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.05222   -11.31895   -24.10031    -4.43850    10.31212    -0.13076
  in kB      -7.85103    -8.04051   -17.11985    -3.15292     7.32530    -0.09288
  external pressure =      -11.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      7.63 kB
  Total+kin.     8.766      11.113       3.013      -0.694       8.925      -0.748


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.30395276 eV

  energy  without entropy=    -1433.26642583  energy(sigma->0) =    -1433.29144378
 
 d Force =-0.1794128E+00[-0.325E+00,-0.337E-01]  d Energy =-0.1798074E+00 0.395E-03
 d Force =-0.2416257E+01[-0.480E+01,-0.346E-01]  d Ewald  =-0.2416483E+01 0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.303953  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.905265 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5228: real time    0.5988
    FEWALD:  cpu time    0.0097: real time    0.0098

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4634.86       4574.39

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.3587: real time   15.7188


--------------------------------------- Iteration   1468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0594
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7439: real time    3.7442
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.8941

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2092321E+00  (-0.5658230E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7647559 magnetization 

  free energy =  -0.143309468636E+04  energy without entropy=  -0.143306426830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0697
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6694: real time    3.6722
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7986: real time    3.8369

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1211855E-01  (-0.1275908E-01)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7587952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1174  2.1174  1.8317  1.8317  1.3244  1.3244  1.2488  1.2488  0.8150  0.8150
  0.8344  0.8344  0.8413  0.8413  0.6694  0.6694  0.5529  0.5529  0.6210  0.4000
  0.4000  0.5321  0.2631  0.2631  0.5020  0.3763  0.3763  0.3416  0.3416  0.4110
  0.4110  0.3180  0.3391  0.4172  0.3871  0.4023

  free energy =  -0.143310680491E+04  energy without entropy=  -0.143307665317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4202: real time    3.4205
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5589: real time    3.5767

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4830639E-03  (-0.6713336E-03)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7621465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.1000  2.1000  1.8420  1.8420  1.3418  1.3418  1.2383  1.2383  0.9003  0.9003
  0.9235  0.8558  0.7502  0.7502  0.7819  0.7819  0.6450  0.5113  0.5113  0.3955
  0.3955  0.4972  0.4972  0.2699  0.2699  0.3250  0.3250  0.5140  0.4025  0.4025
  0.4231  0.4231  0.3136  0.3419  0.4197  0.3878  0.4014

  free energy =  -0.143310728798E+04  energy without entropy=  -0.143307697217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1468(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0609
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3249: real time    2.3252
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3963: real time    2.4139

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4030610E-04  (-0.7508119E-04)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7621465 magnetization 

  free energy =  -0.143310732828E+04  energy without entropy=  -0.143307706235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5666: real time    0.5667
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0643: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.76407-16848.82527-17267.74539  -294.40912  -301.07608  -282.88716
  Hartree  2593.61920  2845.32570  2484.67460  -195.61198  -283.82386  -219.07373
  E(xc)   -3994.27595 -3993.75160 -3993.20675     1.25841     1.34224    -0.19618
  Local    2297.99296  1717.45461  2492.91042   484.87206   583.35241   500.35124
  n-local -2679.08346 -2679.08346 -2679.08346     0.00000     0.00000     0.00000
  augment  1408.74161  1408.74161  1408.74161     0.00000     0.00000     0.00000
  Kinetic 10519.28581 10514.14197 10506.00155    -0.13761    10.22679     1.20455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.11538   -11.62793   -23.33891    -4.02825    10.02150    -0.60127
  in kB      -7.18554    -8.25999   -16.57898    -2.86150     7.11886    -0.42712
  external pressure =      -10.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      7.95 kB
  Total+kin.     9.593      10.848       3.424      -0.504       8.802      -1.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.10732828 eV

  energy  without entropy=    -1433.07706235  energy(sigma->0) =    -1433.09723964
 
 d Force =-0.1963693E+00[-0.340E+00,-0.525E-01]  d Energy =-0.1966245E+00 0.255E-03
 d Force =-0.2477070E+01[-0.483E+01,-0.121E+00]  d Ewald  =-0.2477339E+01 0.269E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.107328  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.708641 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5313: real time    0.5914
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4634.58       4578.89

    ORTHCH:  cpu time    0.2561: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5780: real time   15.8068


--------------------------------------- Iteration   1469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0609
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7527: real time    3.7530
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8792: real time    3.9040

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2151252E+00  (-0.4182814E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7669697 magnetization 

  free energy =  -0.143289216279E+04  energy without entropy=  -0.143286807647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0662
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6502: real time    3.6505
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7911: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9364435E-02  (-0.9960324E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7640471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.0959  2.0959  1.7914  1.7914  1.4463  1.3928  1.3928  1.1880  1.1233  1.1233
  0.9116  0.9116  0.7405  0.7405  0.7632  0.7632  0.5510  0.5510  0.6800  0.3963
  0.3963  0.5100  0.5100  0.2579  0.2579  0.2871  0.3538  0.3538  0.5075  0.3982
  0.3982  0.4391  0.4391  0.4683  0.4683  0.3355  0.3355  0.4008  0.3838

  free energy =  -0.143290152722E+04  energy without entropy=  -0.143287733554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0594
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.2950: real time    3.2954
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4245: real time    3.4492

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3743881E-03  (-0.5132223E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7651881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1100  2.1100  1.7318  1.5254  1.5254  1.3632  1.3632  1.0236  1.0236  0.7815
  0.7815  0.8632  0.7809  0.7809  0.7487  0.7487  0.5240  0.5240  0.2628  0.2628
  0.2667  0.5073  0.5073  0.3891  0.3891  0.4060  0.4060  0.3858  0.3858  0.3667
  0.3667  0.4247  0.4247  0.3812  0.3668

  free energy =  -0.143290190161E+04  energy without entropy=  -0.143287791622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1469(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0622
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2909: real time    2.2911
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3600: real time    2.3807

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4190308E-04  (-0.6454327E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.7651881 magnetization 

  free energy =  -0.143290194351E+04  energy without entropy=  -0.143287788149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.72605-16861.29584-17269.86301  -286.50601  -308.94316  -292.55565
  Hartree  2606.46875  2836.33884  2482.69470  -191.04758  -287.39047  -224.13298
  E(xc)   -3994.48479 -3993.87524 -3993.16612     1.04869     1.52955    -0.29759
  Local    2268.16347  1739.49602  2496.81689   473.07403   593.97856   514.88874
  n-local -2679.06831 -2679.06831 -2679.06831     0.00000     0.00000     0.00000
  augment  1408.69962  1408.69962  1408.69962     0.00000     0.00000     0.00000
  Kinetic 10520.22579 10513.25780 10506.92286    -0.17608    10.56772     0.99741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.35300   -12.07858   -22.59485    -3.60695     9.74220    -1.10006
  in kB      -6.64398    -8.58012   -16.05044    -2.56223     6.92045    -0.78144
  external pressure =      -10.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      8.20 kB
  Total+kin.    10.310      10.481       3.815      -0.330       8.665      -1.564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.90194351 eV

  energy  without entropy=    -1432.87788149  energy(sigma->0) =    -1432.89392284
 
 d Force =-0.2049648E+00[-0.347E+00,-0.631E-01]  d Energy =-0.2053848E+00 0.420E-03
 d Force =-0.2449848E+01[-0.478E+01,-0.120E+00]  d Ewald  =-0.2450126E+01 0.278E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.901944  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.503256 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5283: real time    0.6093
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4638.09       4580.86

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.3969: real time   15.6322


--------------------------------------- Iteration   1470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0998
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7498: real time    3.7501
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8777: real time    3.9389

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2161960E+00  (-0.4728501E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7667559 magnetization 

  free energy =  -0.143268570562E+04  energy without entropy=  -0.143266692465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0605
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6641: real time    3.6645
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8010: real time    3.8196

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1046572E-01  (-0.1112009E-01)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7708993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.1881  2.1881  1.7537  1.6192  1.6192  1.3279  1.3279  0.8854  0.8854  1.0166
  1.0166  0.9969  0.7085  0.7085  0.7298  0.7298  0.6068  0.6068  0.4734  0.4734
  0.2023  0.3780  0.3780  0.4141  0.4141  0.4787  0.4787  0.2963  0.3279  0.3279
  0.4390  0.4390  0.3727  0.3727  0.3514  0.4130  0.4130

  free energy =  -0.143269617133E+04  energy without entropy=  -0.143267779827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3677: real time    3.3680
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5059: real time    3.5247

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4182126E-03  (-0.5557644E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7694142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1828  2.1828  1.7502  1.6240  1.6240  1.3881  1.3881  0.9118  0.9118  1.0186
  1.0186  0.9738  0.6745  0.6745  0.7601  0.7601  0.6948  0.6948  0.4804  0.4804
  0.2144  0.4752  0.4752  0.3645  0.3645  0.4772  0.4772  0.3573  0.3573  0.4432
  0.4432  0.2994  0.3215  0.3215  0.3763  0.3763  0.4085  0.3571

  free energy =  -0.143269658955E+04  energy without entropy=  -0.143267805561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1470(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2876: real time    2.2877
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3600: real time    2.3773

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4916586E-04  (-0.6578210E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7694142 magnetization 

  free energy =  -0.143269663871E+04  energy without entropy=  -0.143267824042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5655: real time    0.5659
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.83343-16874.29360-17271.43119  -278.42652  -317.01585  -300.98279
  Hartree  2618.94381  2827.74418  2480.89049  -186.67226  -291.21474  -228.46239
  E(xc)   -3994.67731 -3993.97937 -3993.11518     0.82464     1.70171    -0.40366
  Local    2238.89108  1761.68751  2500.13350   461.28679   605.10787   527.43401
  n-local -2679.07029 -2679.07029 -2679.07029     0.00000     0.00000     0.00000
  augment  1408.66069  1408.66069  1408.66069     0.00000     0.00000     0.00000
  Kinetic 10521.12316 10512.37339 10507.83049    -0.18878    10.89033     0.82540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.59377   -12.50897   -21.73298    -3.17613     9.46933    -1.58943
  in kB      -6.10465    -8.88585   -15.43820    -2.25619     6.72661    -1.12906
  external pressure =      -10.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      8.48 kB
  Total+kin.    11.035      10.128       4.286      -0.173       8.510      -1.982


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.69663871 eV

  energy  without entropy=    -1432.67824042  energy(sigma->0) =    -1432.69050595
 
 d Force =-0.2046620E+00[-0.345E+00,-0.647E-01]  d Energy =-0.2053048E+00 0.643E-03
 d Force =-0.2326329E+01[-0.463E+01,-0.251E-01]  d Ewald  =-0.2326637E+01 0.308E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.696639  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.297951 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5293: real time    0.5894
    FEWALD:  cpu time    0.0086: real time    0.0095

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4643.16       4575.38

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4971: real time   15.7339


--------------------------------------- Iteration   1471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0578
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7255: real time    3.7259
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8503: real time    3.8724

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2056463E+00  (-0.4342834E-02)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7739964 magnetization 

  free energy =  -0.143249094327E+04  energy without entropy=  -0.143247736126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6685: real time    3.6688
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8051: real time    3.8246

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9424561E-02  (-0.1003156E-01)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7747981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.2629  1.9502  1.9502  1.6480  1.6480  1.3545  1.3545  0.9649  0.9649  0.8443
  0.8443  0.7880  0.7880  0.8014  0.6983  0.5379  0.5379  0.5790  0.5790  0.4098
  0.4098  0.2800  0.2800  0.2792  0.3585  0.3585  0.4595  0.4595  0.3456  0.3456
  0.4603  0.4603  0.3859  0.3859  0.3779

  free energy =  -0.143250036783E+04  energy without entropy=  -0.143248665974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0583
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3939: real time    3.3941
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5248: real time    3.5514

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3919205E-03  (-0.5654104E-03)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7745120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.2561  1.9255  1.9255  1.7726  1.5594  1.3665  1.3665  0.9376  0.9376  0.8796
  0.8796  0.8045  0.8045  0.7562  0.7562  0.6130  0.6130  0.5411  0.5411  0.4152
  0.4152  0.5162  0.4679  0.4679  0.3761  0.3761  0.2694  0.2694  0.3492  0.3492
  0.3280  0.3280  0.4001  0.4001  0.4184  0.3818

  free energy =  -0.143250075975E+04  energy without entropy=  -0.143248720142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1471(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0772
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3214: real time    2.3216
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3836: real time    2.4239

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1580216E-04  (-0.6517110E-04)
 number of electron     896.0000004 magnetization 
 augmentation part      199.7745120 magnetization 

  free energy =  -0.143250077555E+04  energy without entropy=  -0.143248716920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5608: real time    0.5612
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0644: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.26259-16887.73818-17272.45433  -270.32460  -325.19964  -308.10754
  Hartree  2630.84189  2818.47828  2480.07402  -182.55493  -295.45223  -231.61586
  E(xc)   -3994.83979 -3994.05587 -3993.04371     0.58942     1.86067    -0.51451
  Local    2210.54920  1785.02525  2502.00985   449.77448   616.85934   537.45218
  n-local -2679.09858 -2679.09858 -2679.09858     0.00000     0.00000     0.00000
  augment  1408.66318  1408.66318  1408.66318     0.00000     0.00000     0.00000
  Kinetic 10521.95977 10511.53113 10508.69160    -0.17371    11.18399     0.70331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.81840   -12.82627   -20.78944    -2.68934     9.25213    -2.08243
  in kB      -5.55387    -9.11125   -14.76795    -1.91040     6.57232    -1.47927
  external pressure =       -9.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      8.82 kB
  Total+kin.    11.781       9.858       4.812      -0.001       8.374      -2.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.50077555 eV

  energy  without entropy=    -1432.48716920  energy(sigma->0) =    -1432.49624010
 
 d Force =-0.1951567E+00[-0.333E+00,-0.572E-01]  d Energy =-0.1958632E+00 0.706E-03
 d Force =-0.2102204E+01[-0.438E+01, 0.171E+00]  d Ewald  =-0.2102537E+01 0.333E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1321


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.500776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.102088 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5339: real time    0.7448
    FEWALD:  cpu time    0.0088: real time    0.0094

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4639.78       4575.38

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5134: real time   15.9331


--------------------------------------- Iteration   1472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1002
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6657: real time    3.6660
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0028: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8589

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1852326E+00  (-0.3948984E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7803559 magnetization 

  free energy =  -0.143231552717E+04  energy without entropy=  -0.143230565612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0953
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.6722: real time    3.6726
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8640

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8308900E-02  (-0.8997177E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7786485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.2664  2.0692  1.8891  1.6941  1.5534  1.3606  1.3606  1.0747  1.0747  1.0187
  1.0187  0.8414  0.8414  0.7203  0.7203  0.7742  0.7174  0.5595  0.5595  0.5428
  0.4076  0.4076  0.3847  0.3847  0.2797  0.2797  0.3029  0.3029  0.3003  0.4621
  0.4621  0.3731  0.3731  0.4249  0.4249  0.3982  0.3982  0.4239

  free energy =  -0.143232383607E+04  energy without entropy=  -0.143231397841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0635
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    3.3234: real time    3.3260
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4549: real time    3.4863

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3314303E-03  (-0.4792113E-03)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7791603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.2284  2.1028  1.8183  1.6229  1.6229  1.4340  1.4340  1.1782  1.1782  1.0288
  1.0288  0.8509  0.8509  0.7454  0.7454  0.7886  0.6901  0.5739  0.5739  0.5788
  0.3256  0.3256  0.4058  0.4058  0.4643  0.4643  0.2711  0.2711  0.4512  0.4512
  0.4404  0.4404  0.3485  0.3485  0.3160  0.3995  0.3785  0.3785  0.3663

  free energy =  -0.143232416750E+04  energy without entropy=  -0.143231452280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1472(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2917: real time    2.2920
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3627: real time    2.3824

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3953720E-04  (-0.6228631E-04)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7791603 magnetization 

  free energy =  -0.143232420704E+04  energy without entropy=  -0.143231460392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5587: real time    0.5588
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.17643-16901.55214-17272.94741  -262.34805  -333.39364  -313.87884
  Hartree  2642.70140  2809.49672  2479.29715  -178.58882  -299.91319  -233.73036
  E(xc)   -3994.97459 -3994.11380 -3992.95970     0.34534     2.00349    -0.62968
  Local    2182.71671  1808.38466  2503.38576   438.53218   628.92971   545.03955
  n-local -2679.10892 -2679.10892 -2679.10892     0.00000     0.00000     0.00000
  augment  1408.68237  1408.68237  1408.68237     0.00000     0.00000     0.00000
  Kinetic 10522.67130 10510.69857 10509.40897    -0.17190    11.43873     0.65015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.11963   -13.14402   -19.87326    -2.23124     9.06510    -2.54917
  in kB      -5.05749    -9.33696   -14.11713    -1.58498     6.43947    -1.81083
  external pressure =       -9.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      9.13 kB
  Total+kin.    12.478       9.589       5.316       0.127       8.241      -2.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.32420704 eV

  energy  without entropy=    -1432.31460392  energy(sigma->0) =    -1432.32100600
 
 d Force =-0.1764348E+00[-0.312E+00,-0.404E-01]  d Energy =-0.1765685E+00 0.134E-03
 d Force =-0.1778826E+01[-0.402E+01, 0.467E+00]  d Ewald  =-0.1779141E+01 0.314E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.324207  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.925520 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5207: real time    0.5784
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4634.86       4579.73

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.3627: real time   15.6720


--------------------------------------- Iteration   1473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0839
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7650: real time    3.7654
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8960: real time    3.9399

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1583724E+00  (-0.4552922E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7824399 magnetization 

  free energy =  -0.143216579506E+04  energy without entropy=  -0.143215904020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0974
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6781: real time    3.6783
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8345: real time    3.8701

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9567919E-02  (-0.1019434E-01)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7800772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1765  1.9494  1.8407  1.8407  1.3690  1.3690  1.3023  1.1788  1.1788  1.0228
  1.0228  0.8664  0.8664  0.6963  0.6963  0.5419  0.5419  0.5714  0.5714  0.4193
  0.4193  0.2564  0.2967  0.2967  0.3314  0.3314  0.5030  0.4347  0.4347  0.3665
  0.3665  0.4480  0.4480  0.3746  0.3746  0.3992

  free energy =  -0.143217536298E+04  energy without entropy=  -0.143216855838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3966: real time    3.3971
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5255: real time    3.5573

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3395575E-03  (-0.5925586E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7816625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.2262  1.9995  1.8575  1.8575  1.4510  1.3477  1.3477  1.1230  1.1230  1.1351
  1.1351  0.9561  0.6989  0.6989  0.7002  0.6059  0.6059  0.5481  0.5481  0.4190
  0.4190  0.4758  0.4758  0.2411  0.4879  0.4879  0.3001  0.3001  0.4308  0.4308
  0.3008  0.3761  0.3761  0.3474  0.3474  0.4199  0.3726

  free energy =  -0.143217570254E+04  energy without entropy=  -0.143216894568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1473(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0758
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2429: real time    2.2431
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3302: real time    2.3477

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2947105E-04  (-0.6796240E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7816625 magnetization 

  free energy =  -0.143217573201E+04  energy without entropy=  -0.143216895949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5566: real time    0.5570
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.71739-16915.65556-17272.93710  -254.63284  -341.48987  -318.25714
  Hartree  2653.56997  2800.47287  2478.42459  -175.04241  -304.61775  -234.97971
  E(xc)   -3995.07700 -3994.16137 -3992.86789     0.09386     2.13110    -0.74998
  Local    2156.38917  1831.80909  2504.32101   427.99382   641.22815   550.36411
  n-local -2679.06698 -2679.06698 -2679.06698     0.00000     0.00000     0.00000
  augment  1408.69483  1408.69483  1408.69483     0.00000     0.00000     0.00000
  Kinetic 10523.22430 10509.95646 10509.93363    -0.21476    11.64839     0.66546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.61458   -13.58212   -19.12939    -1.80232     8.90002    -2.95725
  in kB      -4.69872    -9.64817   -13.58872    -1.28029     6.32220    -2.10071
  external pressure =       -9.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      9.33 kB
  Total+kin.    13.040       9.237       5.699       0.210       8.104      -3.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.17573201 eV

  energy  without entropy=    -1432.16895949  energy(sigma->0) =    -1432.17347450
 
 d Force =-0.1483790E+00[-0.282E+00,-0.147E-01]  d Energy =-0.1484750E+00 0.960E-04
 d Force =-0.1365838E+01[-0.359E+01, 0.855E+00]  d Ewald  =-0.1366135E+01 0.298E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1206


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.175732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.777045 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5255: real time    0.6237
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4638.23       4579.88

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5158: real time   15.8534


--------------------------------------- Iteration   1474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0775
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6727: real time    3.6731
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8032: real time    3.8441

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1245540E+00  (-0.5325677E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7828570 magnetization 

  free energy =  -0.143205114850E+04  energy without entropy=  -0.143204585129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.0996
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6466: real time    3.6470
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8410

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1093495E-01  (-0.1162466E-01)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7831811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.3384  1.9047  1.8865  1.8865  1.3422  1.3422  1.4034  1.2722  1.2722  1.0546
  1.0546  1.1086  0.7929  0.7929  0.7281  0.6981  0.6981  0.6078  0.6078  0.5398
  0.5398  0.4197  0.4197  0.2364  0.4830  0.4830  0.4466  0.4466  0.3028  0.3028
  0.3093  0.3093  0.3571  0.3571  0.3967  0.3967  0.4505  0.4505  0.3956

  free energy =  -0.143206208345E+04  energy without entropy=  -0.143205717470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3839: real time    3.3843
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5152: real time    3.5417

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4746216E-03  (-0.6845487E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7826758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.0698  2.0698  1.8496  1.4338  1.4338  1.4787  1.3642  1.3642  1.0841  1.0841
  0.9477  0.9477  0.7787  0.5560  0.5560  0.6291  0.6291  0.5354  0.5354  0.4166
  0.4166  0.4758  0.4758  0.4402  0.4402  0.2387  0.3636  0.3636  0.2985  0.2985
  0.2832  0.3749  0.3749  0.3920  0.3769

  free energy =  -0.143206255807E+04  energy without entropy=  -0.143205774194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1474(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0587
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.4219: real time    2.4224
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4912: real time    2.5083

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4759271E-04  (-0.9469940E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7826758 magnetization 

  free energy =  -0.143206260566E+04  energy without entropy=  -0.143205768232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.00631-16929.96682-17272.46183  -247.30098  -349.37495  -321.21596
  Hartree  2663.50328  2790.82553  2478.31587  -171.66606  -309.28959  -235.17095
  E(xc)   -3995.15345 -3994.21161 -3992.77595    -0.15853     2.23720    -0.87385
  Local    2131.57011  1855.82629  2503.89435   418.05525   653.33370   553.18320
  n-local -2679.02186 -2679.02186 -2679.02186     0.00000     0.00000     0.00000
  augment  1408.64606  1408.64606  1408.64606     0.00000     0.00000     0.00000
  Kinetic 10523.65736 10509.25261 10510.27065    -0.31028    11.81956     0.76141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.43628   -14.28128   -18.76418    -1.38061     8.72591    -3.31615
  in kB      -4.57206   -10.14482   -13.32929    -0.98072     6.19853    -2.35566
  external pressure =       -9.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      9.30 kB
  Total+kin.    13.371       8.703       5.815       0.265       7.945      -3.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06260566 eV

  energy  without entropy=    -1432.05768232  energy(sigma->0) =    -1432.06096455
 
 d Force =-0.1127438E+00[-0.246E+00, 0.200E-01]  d Energy =-0.1131263E+00 0.383E-03
 d Force =-0.8751082E+00[-0.307E+01, 0.132E+01]  d Ewald  =-0.8753785E+00 0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.062606  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.663918 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5223: real time    0.5794
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4638.23       4580.16

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5558: real time   15.7967


--------------------------------------- Iteration   1475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0600
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7422: real time    3.7425
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.8920

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8200013E-01  (-0.4549134E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7804026 magnetization 

  free energy =  -0.143198055794E+04  energy without entropy=  -0.143197709938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0781
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6492: real time    3.6495
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0067: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7966: real time    3.8217

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9156322E-02  (-0.1000322E-01)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7798258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.1109  2.1109  1.8367  1.4902  1.4902  1.5328  1.3622  1.3622  1.0997  1.0997
  1.0378  1.0378  0.7701  0.6605  0.6605  0.5499  0.5499  0.5597  0.5597  0.2159
  0.5738  0.5738  0.4182  0.4182  0.2727  0.3059  0.3059  0.3682  0.3682  0.4215
  0.4215  0.4488  0.4488  0.3802  0.3802  0.3664  0.3918

  free energy =  -0.143198971427E+04  energy without entropy=  -0.143198565837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4473: real time    3.4476
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5856: real time    3.6032

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3283499E-03  (-0.6635075E-03)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7809301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.1374  2.1374  1.8406  1.4988  1.4988  1.5325  1.3561  1.3561  1.1174  1.1174
  1.0591  1.0591  0.7142  0.7142  0.7542  0.5621  0.5621  0.5711  0.5711  0.5821
  0.5821  0.2030  0.4446  0.4446  0.2863  0.2863  0.2750  0.2935  0.3888  0.3888
  0.4251  0.4251  0.3766  0.3766  0.4283  0.4283  0.3900  0.4005

  free energy =  -0.143199004262E+04  energy without entropy=  -0.143198644577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1475(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0605
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3217: real time    2.3219
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3848: real time    2.4111

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3737508E-04  (-0.7404400E-04)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7809301 magnetization 

  free energy =  -0.143199007999E+04  energy without entropy=  -0.143198646491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5665: real time    0.5666
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.13708-16944.40087-17271.57085  -240.45567  -356.93284  -322.74372
  Hartree  2673.33029  2781.86237  2477.89701  -168.99345  -314.09857  -234.52523
  E(xc)   -3995.17685 -3994.23768 -3992.66335    -0.41048     2.32766    -1.00062
  Local    2107.72060  1879.16244  2503.41817   409.42626   665.35344   553.70942
  n-local -2678.96703 -2678.96703 -2678.96703     0.00000     0.00000     0.00000
  augment  1408.62615  1408.62615  1408.62615     0.00000     0.00000     0.00000
  Kinetic 10523.97000 10508.60990 10510.45200    -0.50385    11.90755     0.94500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.26539   -14.97619   -18.43937    -0.93718     8.55723    -3.61515
  in kB      -4.45067   -10.63846   -13.09856    -0.66573     6.07870    -2.56805
  external pressure =       -9.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      9.26 kB
  Total+kin.    13.694       8.174       5.906       0.314       7.774      -3.831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.99007999 eV

  energy  without entropy=    -1431.98646491  energy(sigma->0) =    -1431.98887496
 
 d Force =-0.7216940E-01[-0.204E+00, 0.600E-01]  d Energy =-0.7252567E-01 0.356E-03
 d Force =-0.3258574E+00[-0.251E+01, 0.186E+01]  d Ewald  =-0.3261017E+00 0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.990080  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.591393 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5166: real time    0.5704
    FEWALD:  cpu time    0.0082: real time    0.0085

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4640.06       4581.56

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5760: real time   15.7769


--------------------------------------- Iteration   1476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0585
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7160: real time    3.7163
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8637

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3952006E-01  (-0.4773590E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.7819809 magnetization 

  free energy =  -0.143195052256E+04  energy without entropy=  -0.143194673833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0693
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6541: real time    3.6545
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7923: real time    3.8192

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1024620E-01  (-0.1102206E-01)
 number of electron     895.9999784 magnetization 
 augmentation part      199.7789501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1334  2.1334  1.6386  1.4211  1.4211  1.3343  1.3343  1.1769  1.1769  0.9671
  0.9671  0.7804  0.7804  0.7224  0.6400  0.6400  0.5202  0.5202  0.5530  0.5530
  0.4288  0.4288  0.2407  0.2932  0.2932  0.3947  0.3947  0.4675  0.4675  0.4343
  0.4343  0.2923  0.2923  0.3232  0.3591

  free energy =  -0.143196076876E+04  energy without entropy=  -0.143195749898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0743
    SETDIJ:  cpu time    0.0253: real time    0.0269
     EDDAV:  cpu time    3.5069: real time    3.5072
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6470: real time    3.6790

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4690980E-03  (-0.7094288E-03)
 number of electron     895.9999784 magnetization 
 augmentation part      199.7813754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.1809  2.1809  1.6313  1.3678  1.3678  1.4800  1.2912  1.1821  1.1821  0.8686
  0.8686  0.9895  0.9895  0.7168  0.6330  0.6330  0.5867  0.5867  0.4676  0.4676
  0.5081  0.5081  0.2405  0.2913  0.2913  0.4131  0.4131  0.3048  0.3048  0.3036
  0.3791  0.3791  0.4549  0.4549  0.4082  0.3982

  free energy =  -0.143196123785E+04  energy without entropy=  -0.143195800748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1476(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0709
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3443: real time    2.3446
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4195: real time    2.4441

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3290163E-04  (-0.8355758E-04)
 number of electron     895.9999784 magnetization 
 augmentation part      199.7813754 magnetization 

  free energy =  -0.143196127076E+04  energy without entropy=  -0.143195805124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5624: real time    0.5628
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17057.17526-16958.86832-17270.32474  -234.17808  -364.04449  -322.84771
  Hartree  2681.73812  2772.48646  2477.98281  -166.87107  -318.93746  -232.83191
  E(xc)   -3995.14774 -3994.24755 -3992.53387    -0.65908     2.39806    -1.12994
  Local    2086.09243  1902.79563  2502.00707   401.99007   677.07636   551.76140
  n-local -2678.88146 -2678.88146 -2678.88146     0.00000     0.00000     0.00000
  augment  1408.64502  1408.64502  1408.64502     0.00000     0.00000     0.00000
  Kinetic 10524.12645 10507.96976 10510.44265    -0.78609    11.94667     1.21390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.23392   -15.73194   -18.29400    -0.50425     8.43914    -3.83426
  in kB      -4.42832   -11.17531   -12.99529    -0.35820     5.99481    -2.72370
  external pressure =       -9.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.13 kB
  Total+kin.    13.913       7.606       5.876       0.337       7.623      -4.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.96127076 eV

  energy  without entropy=    -1431.95805124  energy(sigma->0) =    -1431.96019758
 
 d Force =-0.2842354E-01[-0.160E+00, 0.103E+00]  d Energy =-0.2880924E-01 0.386E-03
 d Force = 0.2599607E+00[-0.191E+01, 0.243E+01]  d Ewald  = 0.2597598E+00 0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.961271  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.562583 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5248: real time    0.5799
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4640.48       4583.25

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6391: real time   15.8510


--------------------------------------- Iteration   1477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0831
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7348: real time    3.7352
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8615: real time    3.9096

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4324627E-02  (-0.5719590E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7802398 magnetization 

  free energy =  -0.143196556248E+04  energy without entropy=  -0.143196204660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0737
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6334: real time    3.6343
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.8045

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1084810E-01  (-0.1151265E-01)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7784458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.1598  2.1598  1.6604  1.4891  1.3296  1.3296  1.3513  1.3513  1.1800  1.0111
  1.0111  0.9446  0.9446  0.7161  0.7161  0.7221  0.6046  0.6046  0.5209  0.5209
  0.5076  0.5076  0.2977  0.2977  0.2697  0.2697  0.4285  0.4285  0.3733  0.3733
  0.3226  0.3226  0.3623  0.3623  0.4599  0.4599  0.4641  0.4046

  free energy =  -0.143197641058E+04  energy without entropy=  -0.143197310350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0589
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.3266: real time    3.3269
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4576: real time    3.4821

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4727639E-03  (-0.6591158E-03)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7782073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1399  2.1399  1.5788  1.5788  1.3280  1.3280  1.4404  1.4404  1.1108  1.1108
  1.1128  0.8339  0.8339  0.8239  0.8239  0.7140  0.6147  0.6147  0.5351  0.5351
  0.5360  0.5360  0.4492  0.4492  0.2872  0.2872  0.2748  0.2748  0.3530  0.3530
  0.3841  0.3841  0.2988  0.3423  0.4188  0.4188  0.4489  0.4489  0.4024

  free energy =  -0.143197688334E+04  energy without entropy=  -0.143197346554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1477(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0609
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2675: real time    2.2679
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3388: real time    2.3566

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4067229E-04  (-0.7683825E-04)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7782073 magnetization 

  free energy =  -0.143197692402E+04  energy without entropy=  -0.143197354067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5663: real time    0.5664
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17045.15809-16973.27803-17268.79110  -228.52218  -370.59206  -321.55373
  Hartree  2689.69447  2763.39079  2478.37416  -165.05886  -323.61744  -230.34869
  E(xc)   -3995.07046 -3994.24594 -3992.38720    -0.90091     2.44771    -1.25950
  Local    2065.81608  1926.03767  2500.00293   395.56657   688.17841   547.61552
  n-local -2678.75966 -2678.75966 -2678.75966     0.00000     0.00000     0.00000
  augment  1408.67681  1408.67681  1408.67681     0.00000     0.00000     0.00000
  Kinetic 10524.14603 10507.28758 10510.21863    -1.16235    11.90731     1.57251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.28630   -16.52227   -18.29690    -0.07773     8.32393    -3.97389
  in kB      -4.46553   -11.73673   -12.99736    -0.05522     5.91297    -2.82289
  external pressure =       -9.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.94 kB
  Total+kin.    14.063       7.016       5.747       0.338       7.462      -4.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.97692402 eV

  energy  without entropy=    -1431.97354067  energy(sigma->0) =    -1431.97579623
 
 d Force = 0.1598247E-01[-0.117E+00, 0.149E+00]  d Energy = 0.1565326E-01 0.329E-03
 d Force = 0.8586492E+00[-0.130E+01, 0.302E+01]  d Ewald  = 0.8585298E+00 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.976924  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.578237 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.5765
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4641.19       4579.73

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.3745: real time   15.5982


--------------------------------------- Iteration   1478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0585
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6309: real time    3.6313
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7605: real time    3.7814

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4903257E-01  (-0.4625285E-02)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7777009 magnetization 

  free energy =  -0.143202591591E+04  energy without entropy=  -0.143202147375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0720: real time    0.1065
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6081: real time    3.6084
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7752: real time    3.8105

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9723367E-02  (-0.1037215E-01)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7776529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.2420  1.9449  1.9449  1.4425  1.2869  1.2869  1.3263  1.3263  0.9087  0.9087
  1.0746  0.9145  0.9145  0.8090  0.6037  0.6037  0.5475  0.5475  0.6006  0.4632
  0.4632  0.5071  0.4145  0.4145  0.4327  0.4327  0.2872  0.2872  0.3245  0.3245
  0.2806  0.2996  0.3473  0.3473  0.4122  0.3691

  free energy =  -0.143203563928E+04  energy without entropy=  -0.143203160496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0850
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.3471: real time    3.3474
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4984: real time    3.5287

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4355608E-03  (-0.5668271E-03)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7771696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.1573  2.1573  1.8498  1.4784  1.3576  1.3576  1.3360  1.3360  0.9097  0.9097
  0.9909  0.9909  0.8580  0.8580  0.6397  0.6397  0.5316  0.5316  0.5954  0.5954
  0.5433  0.4440  0.4440  0.3968  0.3968  0.4272  0.4272  0.2856  0.2856  0.3261
  0.3261  0.2950  0.2950  0.4174  0.3489  0.3489  0.3725

  free energy =  -0.143203607484E+04  energy without entropy=  -0.143203170389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1478(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0681
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.2928: real time    2.2929
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3558: real time    2.3887

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4095041E-04  (-0.6450148E-04)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7771696 magnetization 

  free energy =  -0.143203611579E+04  energy without entropy=  -0.143203189638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0635: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17034.09295-16987.53712-17267.04189  -223.51267  -376.45891  -318.90922
  Hartree  2697.01244  2754.51048  2479.08148  -163.89356  -328.26821  -227.04751
  E(xc)   -3994.94014 -3994.22590 -3992.22270    -1.13465     2.47103    -1.38966
  Local    2047.08378  1948.86756  2497.48422   390.55432   698.64900   541.28401
  n-local -2678.60161 -2678.60161 -2678.60161     0.00000     0.00000     0.00000
  augment  1408.74563  1408.74563  1408.74563     0.00000     0.00000     0.00000
  Kinetic 10524.04387 10506.56756 10509.82963    -1.61538    11.82189     2.03289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.38044   -17.30488   -18.35671     0.39805     8.21481    -4.02950
  in kB      -4.53240   -12.29266   -13.03984     0.28276     5.83546    -2.86239
  external pressure =       -9.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.73 kB
  Total+kin.    14.172       6.434       5.586       0.363       7.292      -4.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.03611579 eV

  energy  without entropy=    -1432.03189638  energy(sigma->0) =    -1432.03470932
 
 d Force = 0.5945217E-01[-0.735E-01, 0.192E+00]  d Energy = 0.5919178E-01 0.260E-03
 d Force = 0.1445027E+01[-0.713E+00, 0.360E+01]  d Ewald  = 0.1444960E+01 0.672E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.036116  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.637428 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5279: real time    0.5910
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4640.34       4584.94

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3261: real time   15.5914


--------------------------------------- Iteration   1479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0588
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    3.6943: real time    3.6950
       DOS:  cpu time    0.0020: real time    0.0045
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8205: real time    3.8458

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9107597E-01  (-0.5064629E-02)
 number of electron     895.9999579 magnetization 
 augmentation part      199.7757611 magnetization 

  free energy =  -0.143212715081E+04  energy without entropy=  -0.143212112982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0780
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6435: real time    3.6440
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7875: real time    3.8187

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9267818E-02  (-0.9958274E-02)
 number of electron     895.9999579 magnetization 
 augmentation part      199.7736483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.2007  2.1026  1.7794  1.6396  1.4210  1.4210  1.2950  1.2950  1.0763  1.0763
  0.8922  0.8922  0.8641  0.8641  0.7563  0.7563  0.5972  0.5972  0.5816  0.5816
  0.5623  0.4561  0.4561  0.4704  0.4704  0.4103  0.4103  0.2503  0.3030  0.3030
  0.3234  0.3234  0.2989  0.3126  0.4123  0.4123  0.3966  0.3591  0.3591

  free energy =  -0.143213641863E+04  energy without entropy=  -0.143213034359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0597
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3362: real time    3.3366
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4737: real time    3.4917

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4266985E-03  (-0.5640981E-03)
 number of electron     895.9999579 magnetization 
 augmentation part      199.7724521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1506  2.1506  1.7857  1.7857  1.2471  1.2471  1.2412  1.1685  1.0434  1.0434
  0.8321  0.8321  0.8683  0.7126  0.7126  0.5354  0.5354  0.6418  0.6418  0.4688
  0.4688  0.4340  0.4340  0.3558  0.3558  0.2652  0.2652  0.2822  0.3209  0.3209
  0.3517  0.3517  0.3916  0.3916  0.4163

  free energy =  -0.143213684533E+04  energy without entropy=  -0.143213089644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1479(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0611
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.3147: real time    2.3150
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3807: real time    2.4032

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3811154E-04  (-0.7489541E-04)
 number of electron     895.9999579 magnetization 
 augmentation part      199.7724521 magnetization 

  free energy =  -0.143213688344E+04  energy without entropy=  -0.143213084044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17023.96027-17001.55354-17265.15000  -219.14437  -381.53488  -314.98434
  Hartree  2703.35842  2745.71776  2479.56420  -163.19841  -332.82087  -222.98017
  E(xc)   -3994.77327 -3994.20663 -3992.05291    -1.35751     2.46895    -1.51798
  Local    2030.04928  1971.14147  2494.93357   386.73890   708.33523   532.85557
  n-local -2678.38481 -2678.38481 -2678.38481     0.00000     0.00000     0.00000
  augment  1408.80480  1408.80480  1408.80480     0.00000     0.00000     0.00000
  Kinetic 10523.86413 10505.82306 10509.25129    -2.13243    11.65662     2.57153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.67321   -18.28937   -18.66533     0.90617     8.10505    -4.05539
  in kB      -4.74037   -12.99201   -13.25907     0.64371     5.75749    -2.88078
  external pressure =      -10.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.36 kB
  Total+kin.    14.126       5.711       5.258       0.402       7.110      -4.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.13688344 eV

  energy  without entropy=    -1432.13084044  energy(sigma->0) =    -1432.13486911
 
 d Force = 0.1011545E+00[-0.323E-01, 0.235E+00]  d Energy = 0.1007676E+00 0.387E-03
 d Force = 0.1991607E+01[-0.169E+00, 0.415E+01]  d Ewald  = 0.1991632E+01-0.247E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.136883  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.738196 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5243: real time    0.7280
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4637.81       4586.48

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4141: real time   15.7751


--------------------------------------- Iteration   1480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0668
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6977: real time    3.6984
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0637: real time    0.0637
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8287: real time    3.8590

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1295542E+00  (-0.4968827E-02)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7704750 magnetization 

  free energy =  -0.143226639951E+04  energy without entropy=  -0.143225820103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0608
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6243: real time    3.6247
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7613: real time    3.7812

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8964329E-02  (-0.9709740E-02)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7688263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.1325  2.1325  1.7111  1.7111  1.4496  1.4496  1.2130  1.2130  1.0480  1.0480
  0.9406  0.9406  0.7335  0.7335  0.8956  0.6748  0.6748  0.5483  0.5483  0.4999
  0.4999  0.3835  0.3835  0.4073  0.4073  0.3041  0.3041  0.3123  0.3123  0.2833
  0.4585  0.4585  0.3266  0.4236  0.3756  0.3756  0.3860

  free energy =  -0.143227536384E+04  energy without entropy=  -0.143226728608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0651
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3878: real time    3.3882
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5255: real time    3.5493

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3556455E-03  (-0.5580357E-03)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7681678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1345  2.1345  1.6947  1.6947  1.4699  1.3905  1.3905  1.2696  1.0851  1.0851
  0.9701  0.9701  0.7110  0.7110  0.8363  0.6980  0.6980  0.5571  0.5571  0.4266
  0.4266  0.3883  0.3883  0.4920  0.4920  0.4860  0.4860  0.3002  0.3002  0.2905
  0.2905  0.3269  0.3269  0.3938  0.3938  0.4222  0.3263  0.3688

  free energy =  -0.143227571949E+04  energy without entropy=  -0.143226781488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1480(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0683: real time    0.0877
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1470: real time    2.1474
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2424: real time    2.2619

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2342457E-04  (-0.5817371E-04)
 number of electron     895.9999647 magnetization 
 augmentation part      199.7681678 magnetization 

  free energy =  -0.143227574291E+04  energy without entropy=  -0.143226780758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5531: real time    0.5535
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17014.71705-17015.23639-17263.18500  -215.38194  -385.71791  -309.87237
  Hartree  2709.26833  2737.08461  2480.04084  -162.94054  -336.89445  -218.17088
  E(xc)   -3994.57007 -3994.18961 -3991.87747    -1.57373     2.44561    -1.63773
  Local    2014.18571  1992.81492  2492.23012   383.97575   716.74208   522.47630
  n-local -2678.08361 -2678.08361 -2678.08361     0.00000     0.00000     0.00000
  augment  1408.85576  1408.85576  1408.85576     0.00000     0.00000     0.00000
  Kinetic 10523.53700 10505.03832 10508.44616    -2.67528    11.38971     3.14520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.15541   -19.34748   -19.20468     1.40426     7.96504    -4.05948
  in kB      -5.08290   -13.74364   -13.64220     0.99753     5.65803    -2.88369
  external pressure =      -10.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.88 kB
  Total+kin.    13.929       4.940       4.777       0.432       6.895      -4.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.27574291 eV

  energy  without entropy=    -1432.26780758  energy(sigma->0) =    -1432.27309780
 
 d Force = 0.1393899E+00[ 0.498E-02, 0.274E+00]  d Energy = 0.1388595E+00 0.530E-03
 d Force = 0.2474199E+01[ 0.305E+00, 0.464E+01]  d Ewald  = 0.2474308E+01-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.275743  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.877055 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5208: real time    0.5838
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4636.41       4579.17

    ORTHCH:  cpu time    0.2499: real time    0.2499
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.2815: real time   15.5095


--------------------------------------- Iteration   1481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0942
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6873: real time    3.6877
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0025: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    3.8193: real time    3.8777

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1629772E+00  (-0.5253030E-02)
 number of electron     895.9999761 magnetization 
 augmentation part      199.7627138 magnetization 

  free energy =  -0.143243869666E+04  energy without entropy=  -0.143242915376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6281: real time    3.6285
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7603: real time    3.7925

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8902237E-02  (-0.9660319E-02)
 number of electron     895.9999761 magnetization 
 augmentation part      199.7598815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.1631  2.1631  1.9291  1.5774  1.5774  1.3158  1.3158  1.0963  1.0963  0.8439
  0.8439  0.7789  0.7789  0.6274  0.6274  0.6178  0.6178  0.5104  0.5104  0.3955
  0.3955  0.3078  0.3078  0.4317  0.4317  0.2721  0.2887  0.2887  0.3458  0.3458
  0.4544  0.4544  0.4261  0.4261  0.4290

  free energy =  -0.143244759889E+04  energy without entropy=  -0.143243825839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0891
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3053: real time    3.3058
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4454: real time    3.4913

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4065280E-03  (-0.5501363E-03)
 number of electron     895.9999761 magnetization 
 augmentation part      199.7630128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.1507  2.1507  1.9362  1.6754  1.3851  1.3851  1.2168  1.2168  1.1660  0.6062
  0.6062  0.8839  0.8839  0.8303  0.8303  0.5629  0.5629  0.6285  0.6285  0.4315
  0.4315  0.4667  0.4667  0.3136  0.3136  0.3170  0.3170  0.4640  0.4097  0.4097
  0.4224  0.4224  0.2719  0.3010  0.3478  0.3335

  free energy =  -0.143244800542E+04  energy without entropy=  -0.143243856522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1481(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2569: real time    2.2571
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3291: real time    2.3550

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2136839E-04  (-0.6961997E-04)
 number of electron     895.9999761 magnetization 
 augmentation part      199.7630128 magnetization 

  free energy =  -0.143244802679E+04  energy without entropy=  -0.143243868468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17006.30003-17028.49784-17261.21010  -212.15935  -388.91781  -303.68777
  Hartree  2714.15213  2728.50174  2480.77546  -163.01362  -340.81576  -212.80812
  E(xc)   -3994.32832 -3994.16140 -3991.68953    -1.78199     2.40149    -1.74849
  Local    2000.07044  2013.99041  2489.25493   382.08332   724.15528   510.46654
  n-local -2677.77096 -2677.77096 -2677.77096     0.00000     0.00000     0.00000
  augment  1408.95404  1408.95404  1408.95404     0.00000     0.00000     0.00000
  Kinetic 10523.14425 10504.27015 10507.50013    -3.22719    11.00094     3.70831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.70993   -20.34533   -19.81750     1.90118     7.82415    -4.06953
  in kB      -5.47681   -14.45247   -14.07753     1.35052     5.55795    -2.89083
  external pressure =      -11.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      7.38 kB
  Total+kin.    13.664       4.214       4.255       0.463       6.670      -4.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.44802679 eV

  energy  without entropy=    -1432.43868468  energy(sigma->0) =    -1432.44491275
 
 d Force = 0.1727888E+00[ 0.373E-01, 0.308E+00]  d Energy = 0.1722839E+00 0.505E-03
 d Force = 0.2869574E+01[ 0.687E+00, 0.505E+01]  d Ewald  = 0.2869747E+01-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.448027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.049339 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.5985
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4630.64       4578.19

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   15.3091: real time   15.6151


--------------------------------------- Iteration   1482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0568
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7338: real time    3.7343
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.8827

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1899858E+00  (-0.5946980E-02)
 number of electron     895.9999852 magnetization 
 augmentation part      199.7599786 magnetization 

  free energy =  -0.143263799119E+04  energy without entropy=  -0.143262820761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6236: real time    3.6241
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7595: real time    3.7838

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9309845E-02  (-0.1001124E-01)
 number of electron     895.9999852 magnetization 
 augmentation part      199.7552654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1705  2.1705  1.8417  1.8417  1.4053  1.4053  1.3655  1.2073  1.2073  0.6953
  0.6953  0.8887  0.8887  0.8308  0.8308  0.7134  0.7134  0.6021  0.6021  0.4594
  0.4594  0.4795  0.4795  0.4141  0.4141  0.2586  0.3090  0.3090  0.3482  0.3482
  0.4426  0.4426  0.4366  0.3967  0.3967  0.3009  0.3339  0.3339

  free energy =  -0.143264730104E+04  energy without entropy=  -0.143263751283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0600
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4103: real time    3.4107
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5416: real time    3.5673

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4152614E-03  (-0.5855218E-03)
 number of electron     895.9999852 magnetization 
 augmentation part      199.7570701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1467  2.1467  1.8804  1.8804  1.7283  1.3319  1.3319  1.1952  1.1952  0.8854
  0.8854  0.6505  0.6505  0.7824  0.7824  0.8525  0.8525  0.5490  0.5490  0.6229
  0.6229  0.4199  0.4199  0.3910  0.3910  0.3012  0.3012  0.2579  0.4576  0.4576
  0.3651  0.3651  0.4353  0.4353  0.4053  0.4053  0.3044  0.3202  0.3400

  free energy =  -0.143264771630E+04  energy without entropy=  -0.143263782859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1482(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2410: real time    2.2412
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3034: real time    2.3301

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3895928E-04  (-0.6601081E-04)
 number of electron     895.9999852 magnetization 
 augmentation part      199.7570701 magnetization 

  free energy =  -0.143264775526E+04  energy without entropy=  -0.143263800732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5644: real time    0.5661
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16998.63899-17041.25358-17259.27532  -209.38549  -391.05990  -296.56591
  Hartree  2718.66911  2720.30248  2481.60141  -163.30079  -344.21222  -206.83590
  E(xc)   -3994.05497 -3994.13552 -3991.49294    -1.98080     2.33702    -1.84479
  Local    1987.00543  2034.20478  2486.18965   380.75860   730.09722   496.89476
  n-local -2677.39320 -2677.39320 -2677.39320     0.00000     0.00000     0.00000
  augment  1409.06982  1409.06982  1409.06982     0.00000     0.00000     0.00000
  Kinetic 10522.65739 10503.53064 10506.39384    -3.73020    10.49664     4.23289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.31688   -21.30606   -20.53822     2.36132     7.65875    -4.11895
  in kB      -5.90797   -15.13494   -14.58949     1.67739     5.44045    -2.92593
  external pressure =      -11.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      6.84 kB
  Total+kin.    13.343       3.519       3.667       0.479       6.418      -4.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64775526 eV

  energy  without entropy=    -1432.63800732  energy(sigma->0) =    -1432.64450594
 
 d Force = 0.2000981E+00[ 0.632E-01, 0.337E+00]  d Energy = 0.1997285E+00 0.370E-03
 d Force = 0.3159651E+01[ 0.959E+00, 0.536E+01]  d Ewald  = 0.3159898E+01-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.647755  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.249068 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5303: real time    0.6242
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4635.42       4575.52

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4215: real time   15.6916


--------------------------------------- Iteration   1483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0640
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7640: real time    3.7643
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8898: real time    3.9183

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2087320E+00  (-0.6592320E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7542368 magnetization 

  free energy =  -0.143285644825E+04  energy without entropy=  -0.143284700189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0587
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6594: real time    3.6600
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8125

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1088543E-01  (-0.1155208E-01)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7501564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.1952  2.0465  2.0465  1.9362  1.4013  1.4013  1.2156  1.2156  1.0873  1.0873
  0.7967  0.7967  0.6025  0.6025  0.6265  0.6265  0.6283  0.6283  0.6177  0.4274
  0.4274  0.4608  0.4608  0.2697  0.2697  0.4994  0.2691  0.3675  0.3675  0.3073
  0.4185  0.4185  0.3557  0.3557  0.3828  0.3828

  free energy =  -0.143286733368E+04  energy without entropy=  -0.143285811135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0590
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4374: real time    3.4377
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5735: real time    3.5915

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4622422E-03  (-0.6495073E-03)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7508371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1976  2.0560  2.0560  1.9404  1.3829  1.3829  1.1776  1.1776  1.1975  1.1975
  0.8117  0.8117  0.6171  0.6171  0.7301  0.7301  0.6181  0.6181  0.6345  0.4697
  0.4697  0.2488  0.2814  0.2814  0.4111  0.4111  0.5009  0.3592  0.3592  0.4167
  0.4167  0.3207  0.4263  0.3592  0.3592  0.3929  0.3929

  free energy =  -0.143286779592E+04  energy without entropy=  -0.143285857195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1483(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0615
    SETDIJ:  cpu time    0.0255: real time    0.0272
     EDDAV:  cpu time    2.3164: real time    2.3166
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3888: real time    2.4082

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4745139E-04  (-0.7187877E-04)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7508371 magnetization 

  free energy =  -0.143286784337E+04  energy without entropy=  -0.143285861095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5543: real time    0.5545
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16991.65476-17053.42499-17257.41463  -206.94546  -392.08818  -288.65982
  Hartree  2722.37329  2712.31586  2482.46140  -163.77333  -347.12683  -200.55704
  E(xc)   -3993.76354 -3994.11610 -3991.29920    -2.17238     2.25563    -1.91945
  Local    1975.39381  2053.58474  2483.13764   379.85623   734.57136   482.24973
  n-local -2676.95971 -2676.95971 -2676.95971     0.00000     0.00000     0.00000
  augment  1409.18531  1409.18531  1409.18531     0.00000     0.00000     0.00000
  Kinetic 10522.06075 10502.82110 10505.16362    -4.15530     9.85827     4.64546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.99633   -22.22526   -21.35704     2.80976     7.47025    -4.24113
  in kB      -6.39062   -15.78789   -15.17114     1.99593     5.30655    -3.01272
  external pressure =      -12.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.28 kB
  Total+kin.    12.951       2.856       3.020       0.501       6.141      -4.673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.86784337 eV

  energy  without entropy=    -1432.85861095  energy(sigma->0) =    -1432.86476590
 
 d Force = 0.2202947E+00[ 0.821E-01, 0.359E+00]  d Energy = 0.2200881E+00 0.207E-03
 d Force = 0.3326416E+01[ 0.110E+01, 0.555E+01]  d Ewald  = 0.3326707E+01-0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.867843  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.469156 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5264: real time    0.5811
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4637.39       4574.25

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5798: real time   15.7816


--------------------------------------- Iteration   1484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0626
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7184: real time    3.7187
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8446: real time    3.8712

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2217484E+00  (-0.5712196E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7488188 magnetization 

  free energy =  -0.143308954432E+04  energy without entropy=  -0.143308216748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0606
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6560: real time    3.6564
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7949: real time    3.8123

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9859798E-02  (-0.1054696E-01)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7435762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.1323  2.0715  2.0715  1.9272  1.4321  1.4321  1.3911  1.3911  1.0834  1.0834
  0.9783  0.9783  0.7642  0.7642  0.5782  0.5782  0.5862  0.5862  0.6256  0.6256
  0.5811  0.5811  0.4314  0.4314  0.2333  0.4184  0.4184  0.2896  0.2896  0.3542
  0.3542  0.4233  0.4233  0.3468  0.3468  0.3787  0.3787  0.4033  0.4033

  free energy =  -0.143309940412E+04  energy without entropy=  -0.143309164298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3282: real time    3.3285
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4570: real time    3.4930

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4103357E-03  (-0.5952967E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7451717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.0988  2.0988  2.0411  2.0411  1.3849  1.3849  1.2688  1.0913  1.0913  0.9422
  0.9422  0.7998  0.7998  0.5738  0.5738  0.6193  0.6193  0.6281  0.5176  0.5176
  0.2231  0.4154  0.4154  0.3219  0.3219  0.3009  0.3848  0.3848  0.4075  0.4075
  0.4374  0.3628  0.3628  0.3925  0.3925

  free energy =  -0.143309981445E+04  energy without entropy=  -0.143309242489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1484(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0653
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4285: real time    2.4287
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4913: real time    2.5270

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4346063E-04  (-0.8298031E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7451717 magnetization 

  free energy =  -0.143309985791E+04  energy without entropy=  -0.143309220196E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5609: real time    0.5613
    STRESS:  cpu time    0.2074: real time    0.2074
    FORCOR:  cpu time    0.0639: real time    0.0642
    FORHAR:  cpu time    0.0395: real time    0.0397
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16985.27020-17064.94185-17255.64486  -204.70804  -391.96886  -280.13745
  Hartree  2725.19941  2704.74804  2483.75176  -164.37377  -349.45765  -193.93767
  E(xc)   -3993.47138 -3994.10467 -3991.11143    -2.35514     2.16500    -1.97028
  Local    1965.17578  2071.85396  2479.66635   379.10410   737.46258   466.69484
  n-local -2676.48913 -2676.48913 -2676.48913     0.00000     0.00000     0.00000
  augment  1409.29051  1409.29051  1409.29051     0.00000     0.00000     0.00000
  Kinetic 10521.44369 10502.17118 10503.88978    -4.48775     9.10829     4.93883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.75280   -23.10342   -22.27850     3.17939     7.30935    -4.41172
  in kB      -6.92798   -16.41171   -15.82571     2.25850     5.19226    -3.13390
  external pressure =      -13.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.67 kB
  Total+kin.    12.485       2.226       2.311       0.491       5.874      -4.779


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.09985791 eV

  energy  without entropy=    -1433.09220196  energy(sigma->0) =    -1433.09730593
 
 d Force = 0.2322409E+00[ 0.919E-01, 0.373E+00]  d Energy = 0.2320145E+00 0.226E-03
 d Force = 0.3362101E+01[ 0.112E+01, 0.561E+01]  d Ewald  = 0.3362426E+01-0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0089

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.099858  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.701170 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5311: real time    0.6515
    FEWALD:  cpu time    0.0076: real time    0.0082

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4636.27       4576.22

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5518: real time   15.9076


--------------------------------------- Iteration   1485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0751
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7576: real time    3.7579
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8834: real time    3.9249

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2241539E+00  (-0.6007468E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.7388594 magnetization 

  free energy =  -0.143332396838E+04  energy without entropy=  -0.143331814928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0729: real time    0.1149
    SETDIJ:  cpu time    0.0252: real time    0.0267
     EDDAV:  cpu time    3.6565: real time    3.6573
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8223: real time    3.8663

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9962408E-02  (-0.1061178E-01)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7351662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.1168  2.1168  2.0576  2.0576  1.3937  1.3937  1.3914  1.2531  1.2531  0.9282
  0.9282  0.8019  0.8019  0.7994  0.7994  0.5568  0.5568  0.6235  0.6235  0.4178
  0.4178  0.2235  0.5216  0.4003  0.4003  0.3535  0.3535  0.2940  0.4352  0.4352
  0.4466  0.4466  0.3615  0.3615  0.3477  0.3477  0.3959

  free energy =  -0.143333393078E+04  energy without entropy=  -0.143332819554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0602
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5090: real time    3.5094
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6374: real time    3.6641

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3757884E-03  (-0.6469177E-03)
 number of electron     896.0000074 magnetization 
 augmentation part      199.7371054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.0933  2.0933  2.0499  2.0499  1.4387  1.3896  1.3896  1.3333  1.3333  0.9406
  0.9406  0.8453  0.8453  0.7818  0.7818  0.5611  0.5611  0.6293  0.6293  0.2154
  0.4023  0.4023  0.4258  0.4258  0.4879  0.3718  0.3718  0.3382  0.3382  0.2975
  0.4549  0.4549  0.4317  0.4317  0.3643  0.3643  0.3822  0.3822

  free energy =  -0.143333430657E+04  energy without entropy=  -0.143332881581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1485(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0681
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.3581: real time    2.3584
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4296: real time    2.4551

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2191073E-04  (-0.7203341E-04)
 number of electron     896.0000074 magnetization 
 augmentation part      199.7371054 magnetization 

  free energy =  -0.143333432848E+04  energy without entropy=  -0.143332889808E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5622: real time    0.5623
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0080: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16979.41356-17075.74081-17253.96106  -202.52986  -390.69047  -271.17671
  Hartree  2728.14656  2698.15267  2484.94246  -164.98501  -351.37638  -187.34784
  E(xc)   -3993.17949 -3994.11150 -3990.94195    -2.52405     2.05503    -1.99517
  Local    1955.48237  2088.50846  2476.48563   378.29805   738.87686   450.80842
  n-local -2676.00690 -2676.00690 -2676.00690     0.00000     0.00000     0.00000
  augment  1409.38909  1409.38909  1409.38909     0.00000     0.00000     0.00000
  Kinetic 10520.70264 10501.58773 10502.59937    -4.71597     8.28354     5.07420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.51076   -23.85274   -23.12483     3.54317     7.14858    -4.63710
  in kB      -7.46640   -16.94399   -16.42691     2.51692     5.07805    -3.29400
  external pressure =      -13.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.12 kB
  Total+kin.    11.999       1.692       1.664       0.504       5.599      -4.907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.33432848 eV

  energy  without entropy=    -1433.32889808  energy(sigma->0) =    -1433.33251835
 
 d Force = 0.2346759E+00[ 0.921E-01, 0.377E+00]  d Energy = 0.2344706E+00 0.205E-03
 d Force = 0.3257766E+01[ 0.987E+00, 0.553E+01]  d Ewald  = 0.3258093E+01-0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.334328  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.935641 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5239: real time    0.5781
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4634.30       4579.03

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.7064: real time   15.9603


--------------------------------------- Iteration   1486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7416: real time    3.7420
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8679: real time    3.8943

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2172345E+00  (-0.6233459E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7353000 magnetization 

  free energy =  -0.143355154110E+04  energy without entropy=  -0.143354804962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0977
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6841: real time    3.6844
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8125: real time    3.8761

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9960304E-02  (-0.1076084E-01)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7297351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.2412  1.9955  1.9955  1.8760  1.5868  1.5868  1.3118  1.3118  0.8907  0.8907
  0.8359  0.5638  0.5638  0.6412  0.6412  0.7178  0.7178  0.4655  0.4655  0.5194
  0.5194  0.4359  0.4359  0.2528  0.3709  0.3709  0.2988  0.2988  0.3926  0.3926
  0.4624  0.4624  0.4383  0.3547  0.3694

  free energy =  -0.143356150140E+04  energy without entropy=  -0.143355836613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.0797
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4542: real time    3.4545
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6047: real time    3.6305

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4357532E-03  (-0.6506084E-03)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7311009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2481  2.0251  2.0251  1.8742  1.5935  1.5935  1.3061  1.3061  0.6658  0.6658
  0.8888  0.8888  0.8451  0.6738  0.6738  0.7193  0.7193  0.4926  0.4926  0.5050
  0.5050  0.4293  0.4293  0.5069  0.2525  0.3783  0.3783  0.3387  0.3387  0.2995
  0.4125  0.4125  0.4328  0.3404  0.4057  0.3664

  free energy =  -0.143356193716E+04  energy without entropy=  -0.143355860798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1486(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0638: real time    0.0992
    SETDIJ:  cpu time    0.0258: real time    0.0272
     EDDAV:  cpu time    2.3720: real time    2.3730
       DOS:  cpu time    0.0021: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    2.4637: real time    2.5059

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3504621E-04  (-0.7694121E-04)
 number of electron     896.0000147 magnetization 
 augmentation part      199.7311009 magnetization 

  free energy =  -0.143356197220E+04  energy without entropy=  -0.143355869973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16974.02289-17085.76889-17252.33837  -200.26363  -388.26720  -261.96069
  Hartree  2730.00320  2691.53493  2486.55080  -165.32755  -352.71660  -180.57835
  E(xc)   -3992.89679 -3994.13731 -3990.79390    -2.68282     1.93875    -1.98843
  Local    1947.37138  2104.36966  2472.78438   376.91110   738.70329   434.55941
  n-local -2675.50129 -2675.50129 -2675.50129     0.00000     0.00000     0.00000
  augment  1409.48839  1409.48839  1409.48839     0.00000     0.00000     0.00000
  Kinetic 10519.91736 10501.10555 10501.37774    -4.84246     7.39269     5.04742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.27212   -24.54043   -24.06371     3.79464     7.05092    -4.92064
  in kB      -8.00724   -17.43250   -17.09385     2.69555     5.00868    -3.49541
  external pressure =      -14.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.55 kB
  Total+kin.    11.493       1.204       0.959       0.473       5.360      -5.061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.56197220 eV

  energy  without entropy=    -1433.55869973  energy(sigma->0) =    -1433.56088138
 
 d Force = 0.2279597E+00[ 0.837E-01, 0.372E+00]  d Energy = 0.2276437E+00 0.316E-03
 d Force = 0.3014547E+01[ 0.719E+00, 0.531E+01]  d Ewald  = 0.3014805E+01-0.258E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.561972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.163285 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5234: real time    0.5907
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4633.88       4579.17

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.6661: real time   15.9946


--------------------------------------- Iteration   1487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7964: real time    3.7968
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9290: real time    3.9581

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2021784E+00  (-0.5810480E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7268288 magnetization 

  free energy =  -0.143376411558E+04  energy without entropy=  -0.143376337562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6518: real time    3.6521
       DOS:  cpu time    0.0019: real time    0.0060
    CHARGE:  cpu time    0.0584: real time    0.0601
    MIXING:  cpu time    0.0078: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7897: real time    3.8168

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9296833E-02  (-0.9970215E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7240608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.2583  2.1851  1.9624  1.9624  1.5899  1.5899  1.3088  1.3088  0.8619  0.8619
  0.8726  0.8726  0.7348  0.7348  0.8070  0.7322  0.7322  0.5014  0.5014  0.5257
  0.5257  0.4317  0.4317  0.5030  0.4114  0.4114  0.2712  0.2712  0.2851  0.3433
  0.3433  0.3969  0.3969  0.3529  0.4240  0.4240  0.4026  0.4026

  free energy =  -0.143377341241E+04  energy without entropy=  -0.143377258368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0865
    SETDIJ:  cpu time    0.0244: real time    0.0248
     EDDAV:  cpu time    3.3584: real time    3.3589
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5022: real time    3.5395

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4337134E-03  (-0.5553231E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7246287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.3290  2.1956  1.9700  1.9700  1.6169  1.6169  1.2899  1.2899  0.9236  0.9236
  0.9606  0.9606  0.7661  0.7661  0.6977  0.6977  0.7395  0.5125  0.5125  0.4779
  0.4779  0.5278  0.5067  0.5067  0.4248  0.4248  0.2718  0.2718  0.2909  0.3536
  0.3536  0.3796  0.3796  0.4204  0.4204  0.3513  0.3513  0.4206  0.4206

  free energy =  -0.143377384612E+04  energy without entropy=  -0.143377300446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1487(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2912: real time    2.2914
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3508: real time    2.3825

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3902596E-04  (-0.6649986E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7246287 magnetization 

  free energy =  -0.143377388515E+04  energy without entropy=  -0.143377307014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5686: real time    0.5690
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16969.05416-17094.98728-17250.73334  -197.76265  -384.73903  -252.67100
  Hartree  2731.80405  2685.03063  2488.42896  -165.38745  -353.56305  -173.84715
  E(xc)   -3992.62387 -3994.16962 -3990.66010    -2.82796     1.81296    -1.95635
  Local    1939.85655  2119.42420  2468.82908   374.84461   736.99104   418.29781
  n-local -2675.02334 -2675.02334 -2675.02334     0.00000     0.00000     0.00000
  augment  1409.60970  1409.60970  1409.60970     0.00000     0.00000     0.00000
  Kinetic 10519.09625 10500.69726 10500.28826    -4.87872     6.48976     4.88097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.96631   -25.04993   -24.89226     3.98783     6.99167    -5.29572
  in kB      -8.50036   -17.79443   -17.68242     2.83279     4.96659    -3.76186
  external pressure =      -14.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.07 kB
  Total+kin.    11.019       0.845       0.340       0.439       5.141      -5.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.77388515 eV

  energy  without entropy=    -1433.77307014  energy(sigma->0) =    -1433.77361348
 
 d Force = 0.2124537E+00[ 0.660E-01, 0.359E+00]  d Energy = 0.2119129E+00 0.541E-03
 d Force = 0.2644566E+01[ 0.327E+00, 0.496E+01]  d Ewald  = 0.2644723E+01-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.773885  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.375198 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5264: real time    0.5822
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4628.81       4579.31

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5227: real time   15.7671


--------------------------------------- Iteration   1488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0572
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7333: real time    3.7337
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.8595: real time    3.8838

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1796626E+00  (-0.5396154E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.7246625 magnetization 

  free energy =  -0.143395350874E+04  energy without entropy=  -0.143395555855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0368
     EDDAV:  cpu time    3.6528: real time    3.6752
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7903: real time    3.8528

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8811210E-02  (-0.9453186E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.7239454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.4023  1.9860  1.9423  1.9423  1.5022  1.5022  1.3625  1.3625  0.8808  0.8808
  0.9429  0.9429  0.8031  0.6393  0.6393  0.6552  0.6552  0.5311  0.5311  0.4112
  0.4112  0.5242  0.5242  0.3752  0.3752  0.2578  0.4249  0.4249  0.2996  0.3472
  0.3472  0.3215  0.4091  0.4091  0.4270  0.3835

  free energy =  -0.143396231995E+04  energy without entropy=  -0.143396411896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5205: real time    3.5208
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6577: real time    3.6841

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3081820E-03  (-0.6159073E-03)
 number of electron     896.0000186 magnetization 
 augmentation part      199.7221828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.4276  1.9802  1.9470  1.9470  1.5194  1.5194  1.3562  1.3562  0.9022  0.9022
  0.9420  0.9420  0.7849  0.6835  0.6835  0.6329  0.6329  0.5262  0.5262  0.4229
  0.4229  0.2279  0.2279  0.5286  0.5286  0.3788  0.3788  0.4425  0.4425  0.2942
  0.4096  0.4096  0.3622  0.3622  0.3256  0.3850  0.4153

  free energy =  -0.143396262813E+04  energy without entropy=  -0.143396460256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1488(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2616: real time    2.2617
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3386: real time    2.3586

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4907277E-05  (-0.6817532E-04)
 number of electron     896.0000186 magnetization 
 augmentation part      199.7221828 magnetization 

  free energy =  -0.143396263304E+04  energy without entropy=  -0.143396452956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.2074: real time    0.2074
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16964.48418-17103.36877-17249.08566  -194.88749  -380.17164  -243.48414
  Hartree  2733.55117  2679.47145  2490.08944  -165.04727  -353.73155  -167.09056
  E(xc)   -3992.35977 -3994.20578 -3990.54315    -2.95791     1.67994    -1.89753
  Local    1932.96596  2132.79070  2465.05052   371.80496   733.61230   402.16529
  n-local -2674.52450 -2674.52450 -2674.52450     0.00000     0.00000     0.00000
  augment  1409.76254  1409.76254  1409.76254     0.00000     0.00000     0.00000
  Kinetic 10518.22821 10500.35955 10499.40012    -4.81639     5.60585     4.56200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.49205   -25.34628   -25.48218     4.09590     6.99489    -5.74493
  in kB      -8.87383   -18.00494   -18.10147     2.90956     4.96888    -4.08096
  external pressure =      -14.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.73 kB
  Total+kin.    10.653       0.637      -0.104       0.387       4.962      -5.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.96263304 eV

  energy  without entropy=    -1433.96452956  energy(sigma->0) =    -1433.96326521
 
 d Force = 0.1889773E+00[ 0.411E-01, 0.337E+00]  d Energy = 0.1887479E+00 0.229E-03
 d Force = 0.2163667E+01[-0.173E+00, 0.450E+01]  d Ewald  = 0.2163680E+01-0.131E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1241


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.962633  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.563946 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.6061
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4626.14       4580.86

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5972: real time   15.8965


--------------------------------------- Iteration   1489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0580
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7153: real time    3.7156
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8418: real time    3.8647

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1501278E+00  (-0.5428575E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7237694 magnetization 

  free energy =  -0.143411275590E+04  energy without entropy=  -0.143411757120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.1090
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6786: real time    3.6790
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8171: real time    3.8823

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9331532E-02  (-0.1013719E-01)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7195138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.4206  2.0076  1.9792  1.9792  1.5303  1.5303  1.3944  1.3944  0.9512  0.9512
  0.9270  0.9270  0.8154  0.8154  0.7948  0.7163  0.7163  0.5154  0.5154  0.5695
  0.5695  0.5062  0.5062  0.4404  0.4404  0.3781  0.3781  0.2745  0.2745  0.4378
  0.4378  0.2874  0.3513  0.3513  0.3984  0.3984  0.3905  0.3713  0.3172

  free energy =  -0.143412208743E+04  energy without entropy=  -0.143412719201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0602
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4542: real time    3.4545
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5826: real time    3.6095

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4023825E-03  (-0.5983553E-03)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7177304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.4059  2.0988  1.8883  1.8883  1.4974  1.4974  1.1324  1.1324  0.9434  0.9434
  0.8512  0.8512  0.8611  0.8611  0.5990  0.5990  0.5656  0.5656  0.4405  0.4405
  0.3488  0.3488  0.2645  0.2645  0.5265  0.3258  0.3258  0.4309  0.4309  0.3591
  0.3591  0.4064  0.4064  0.4218  0.3756

  free energy =  -0.143412248981E+04  energy without entropy=  -0.143412755024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1489(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0608
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4683: real time    2.4686
       DOS:  cpu time    0.0021: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    2.5392: real time    2.6168

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1422399E-05  (-0.8435546E-04)
 number of electron     896.0000220 magnetization 
 augmentation part      199.7177304 magnetization 

  free energy =  -0.143412249123E+04  energy without entropy=  -0.143412743292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5561: real time    0.5688
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16960.31019-17110.89963-17247.32400  -191.51099  -374.65750  -234.56514
  Hartree  2733.86382  2674.48694  2492.87080  -164.33076  -353.19182  -160.82554
  E(xc)   -3992.13585 -3994.26459 -3990.46462    -3.06406     1.54096    -1.81327
  Local    1928.05136  2144.79223  2459.96257   367.77353   728.56698   386.82362
  n-local -2674.05342 -2674.05342 -2674.05342     0.00000     0.00000     0.00000
  augment  1409.87474  1409.87474  1409.87474     0.00000     0.00000     0.00000
  Kinetic 10517.31867 10500.06175 10498.71509    -4.68672     4.75928     4.11773
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.02234   -25.63347   -26.05032     4.18099     7.01790    -6.26259
  in kB      -9.25053   -18.20894   -18.50506     2.97000     4.98523    -4.44868
  external pressure =      -15.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.39 kB
  Total+kin.    10.276       0.434      -0.528       0.364       4.792      -5.800


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.12249123 eV

  energy  without entropy=    -1434.12743292  energy(sigma->0) =    -1434.12413846
 
 d Force = 0.1600325E+00[ 0.116E-01, 0.308E+00]  d Energy = 0.1598582E+00 0.174E-03
 d Force = 0.1595200E+01[-0.755E+00, 0.395E+01]  d Ewald  = 0.1595017E+01 0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.122491  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.723804 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5295: real time    0.5854
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4625.16       4579.45

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7264: real time   16.1168


--------------------------------------- Iteration   1490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0582
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7953: real time    3.7957
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9198: real time    3.9427

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1165952E+00  (-0.6121315E-02)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7164735 magnetization 

  free energy =  -0.143423908502E+04  energy without entropy=  -0.143424795047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0789
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6578: real time    3.6581
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7954: real time    3.8315

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1036572E-01  (-0.1105163E-01)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7178359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.4496  2.1107  1.8761  1.8761  1.5895  1.5895  1.0573  1.0573  1.1309  1.1309
  0.9624  0.9624  0.8450  0.8450  0.6554  0.6554  0.4894  0.4894  0.5843  0.5110
  0.5110  0.3962  0.3962  0.2576  0.2576  0.5172  0.4259  0.4259  0.3087  0.4230
  0.4230  0.3293  0.3580  0.3580  0.3859  0.3859  0.3682

  free energy =  -0.143424945074E+04  energy without entropy=  -0.143425816596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5642: real time    3.5645
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7005: real time    3.7195

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4183560E-03  (-0.6593657E-03)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7156641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.4665  2.1063  1.9001  1.9001  1.6048  1.6048  1.2696  1.2696  1.1099  1.1099
  0.9678  0.9678  0.8354  0.8354  0.6718  0.6718  0.5819  0.5819  0.6616  0.4236
  0.4236  0.5155  0.4114  0.4114  0.2502  0.4273  0.4273  0.2957  0.3220  0.3220
  0.4072  0.4072  0.3330  0.3330  0.4242  0.4242  0.3679  0.3679

  free energy =  -0.143424986910E+04  energy without entropy=  -0.143425875315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1490(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.4460: real time    2.4463
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.5079: real time    2.5427

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3093138E-04  (-0.8958117E-04)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7156641 magnetization 

  free energy =  -0.143424990003E+04  energy without entropy=  -0.143425869559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5697: real time    0.5701
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0635: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16956.55873-17117.57870-17245.36369  -187.52348  -368.31393  -226.06572
  Hartree  2733.97489  2669.91604  2496.00929  -163.35809  -352.01416  -154.91391
  E(xc)   -3991.95243 -3994.34294 -3990.42268    -3.14830     1.40344    -1.69802
  Local    1923.93179  2155.67816  2454.32144   362.75567   722.03911   372.31851
  n-local -2673.58420 -2673.58420 -2673.58420     0.00000     0.00000     0.00000
  augment  1409.96107  1409.96107  1409.96107     0.00000     0.00000     0.00000
  Kinetic 10516.41199 10499.79360 10498.26363    -4.49182     3.94878     3.52498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.44710   -25.78845   -26.44663     4.23398     7.06324    -6.83415
  in kB      -9.55226   -18.31904   -18.78658     3.00764     5.01743    -4.85470
  external pressure =      -15.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.16 kB
  Total+kin.     9.971       0.321      -0.826       0.365       4.636      -6.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.24990003 eV

  energy  without entropy=    -1434.25869559  energy(sigma->0) =    -1434.25283188
 
 d Force = 0.1276635E+00[-0.209E-01, 0.276E+00]  d Energy = 0.1274088E+00 0.255E-03
 d Force = 0.9680057E+00[-0.139E+01, 0.333E+01]  d Ewald  = 0.9675759E+00 0.430E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1393


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.249900  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.851213 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5331: real time    0.6755
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4624.03       4581.98

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.8719: real time   16.2319


--------------------------------------- Iteration   1491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0582
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7660: real time    3.7663
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8917: real time    3.9145

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8156765E-01  (-0.7885651E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7157645 magnetization 

  free energy =  -0.143433143675E+04  energy without entropy=  -0.143434481841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0677
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6595: real time    3.6615
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7963: real time    3.8228

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1157838E-01  (-0.1234694E-01)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7126073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.4478  2.1457  1.7544  1.7544  1.6355  1.6355  1.4520  1.4520  0.8607  0.8607
  0.9131  0.9131  0.7171  0.7171  0.6326  0.6326  0.6079  0.5104  0.5104  0.4561
  0.4561  0.4391  0.4391  0.2319  0.2958  0.2958  0.4259  0.4259  0.4464  0.3178
  0.3739  0.3739  0.3559  0.3559  0.3914

  free energy =  -0.143434301513E+04  energy without entropy=  -0.143435668622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0854
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4248: real time    3.4252
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5600: real time    3.6045

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5282225E-03  (-0.7176621E-03)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7130797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.4203  2.1283  1.7570  1.7570  1.6489  1.6489  1.4786  1.4786  0.8424  0.8424
  0.8907  0.8907  0.7922  0.7922  0.6680  0.6680  0.5545  0.5545  0.6172  0.4443
  0.4443  0.4573  0.4573  0.2338  0.4202  0.4202  0.2825  0.2825  0.4147  0.4147
  0.3513  0.3513  0.3185  0.3511  0.3777  0.3777

  free energy =  -0.143434354336E+04  energy without entropy=  -0.143435718628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1491(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0582
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3705: real time    2.3708
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4324: real time    2.4566

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4964665E-04  (-0.8262473E-04)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7130797 magnetization 

  free energy =  -0.143434359300E+04  energy without entropy=  -0.143435728914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0632: real time    0.0655
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16953.28071-17123.41339-17243.11892  -182.83855  -361.28280  -218.11910
  Hartree  2734.35113  2666.28466  2499.03188  -161.58890  -350.50047  -149.36149
  E(xc)   -3991.81484 -3994.44156 -3990.41226    -3.20984     1.26432    -1.55910
  Local    1920.19110  2164.85159  2448.61371   356.12223   714.40866   358.78536
  n-local -2673.10378 -2673.10378 -2673.10378     0.00000     0.00000     0.00000
  augment  1410.01985  1410.01985  1410.01985     0.00000     0.00000     0.00000
  Kinetic 10515.51632 10499.57563 10498.03522    -4.21875     3.23664     2.82556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.75241   -25.85848   -26.56577     4.26619     7.12636    -7.42877
  in kB      -9.76914   -18.36878   -18.87122     3.03053     5.06227    -5.27709
  external pressure =      -15.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.03 kB
  Total+kin.     9.753       0.261      -0.924       0.398       4.492      -6.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.34359300 eV

  energy  without entropy=    -1434.35728914  energy(sigma->0) =    -1434.34815838
 
 d Force = 0.9403858E-01[-0.539E-01, 0.242E+00]  d Energy = 0.9369297E-01 0.346E-03
 d Force = 0.3124132E+00[-0.205E+01, 0.267E+01]  d Ewald  = 0.3117320E+00 0.681E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1400


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.343593  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.944906 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.6308
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4624.59       4580.86

    ORTHCH:  cpu time    0.2547: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6160: real time   15.9530


--------------------------------------- Iteration   1492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0597
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7736: real time    3.7859
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9027: real time    3.9374

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5013556E-01  (-0.5552815E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7148608 magnetization 

  free energy =  -0.143439367891E+04  energy without entropy=  -0.143441269105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0632
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6193: real time    3.6197
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0632
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7631: real time    3.7820

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9655038E-02  (-0.1059060E-01)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7126068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.4243  2.1125  1.7960  1.7233  1.7233  1.5673  1.5673  1.2154  1.2154  1.0121
  1.0121  0.8139  0.8139  0.7306  0.7306  0.7642  0.6886  0.5887  0.5887  0.4372
  0.4372  0.4544  0.4544  0.2334  0.2908  0.2908  0.4207  0.4207  0.4889  0.4372
  0.4372  0.3859  0.3859  0.4334  0.3307  0.3307  0.3707  0.3619

  free energy =  -0.143440333395E+04  energy without entropy=  -0.143442257183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0811
    SETDIJ:  cpu time    0.0241: real time    0.0253
     EDDAV:  cpu time    3.3715: real time    3.3719
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5193: real time    3.5571

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4572789E-03  (-0.6249432E-03)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7124727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.4166  2.1206  1.7271  1.7271  1.6303  1.6303  1.5296  1.2677  1.2677  1.0572
  1.0572  0.7925  0.7925  0.7958  0.7958  0.7621  0.6290  0.6290  0.5629  0.5629
  0.4212  0.4212  0.5780  0.2242  0.4217  0.4217  0.4489  0.4489  0.2903  0.2903
  0.4089  0.4089  0.4127  0.4127  0.4363  0.3173  0.3328  0.3653  0.3653

  free energy =  -0.143440379123E+04  energy without entropy=  -0.143442283348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1492(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0829
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2161: real time    2.2163
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2907: real time    2.3172

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3977965E-04  (-0.6766229E-04)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7124727 magnetization 

  free energy =  -0.143440383101E+04  energy without entropy=  -0.143442301498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16950.54804-17128.42250-17240.50376  -177.39466  -353.72796  -210.83549
  Hartree  2733.50062  2663.04533  2503.10019  -159.40915  -348.35828  -144.36676
  E(xc)   -3991.71309 -3994.53830 -3990.42687    -3.24638     1.13445    -1.40382
  Local    1918.40602  2172.96320  2441.44822   348.23494   705.58883   346.43600
  n-local -2672.68613 -2672.68613 -2672.68613     0.00000     0.00000     0.00000
  augment  1410.09161  1410.09161  1410.09161     0.00000     0.00000     0.00000
  Kinetic 10514.68454 10499.36661 10498.01490    -3.86861     2.58213     2.06040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.89594   -25.81166   -26.59331     4.31614     7.21916    -8.10967
  in kB      -9.87109   -18.33552   -18.89077     3.06601     5.12819    -5.76077
  external pressure =      -15.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.99 kB
  Total+kin.     9.658       0.274      -0.953       0.490       4.373      -6.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.40383101 eV

  energy  without entropy=    -1434.42301498  energy(sigma->0) =    -1434.41022567
 
 d Force = 0.6086212E-01[-0.865E-01, 0.208E+00]  d Energy = 0.6023801E-01 0.624E-03
 d Force =-0.3381483E+00[-0.269E+01, 0.202E+01]  d Ewald  =-0.3390953E+00 0.947E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.403831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.005144 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5292: real time    0.5773
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4625.86       4580.86

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4192: real time   15.6511


--------------------------------------- Iteration   1493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0656
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6942: real time    3.6951
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0628: real time    0.0632
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8266: real time    3.8550

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1763041E-01  (-0.6216358E-02)
 number of electron     896.0000252 magnetization 
 augmentation part      199.7153089 magnetization 

  free energy =  -0.143442142164E+04  energy without entropy=  -0.143444642681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0686
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6471: real time    3.6476
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7790: real time    3.8150

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1115775E-01  (-0.1197816E-01)
 number of electron     896.0000252 magnetization 
 augmentation part      199.7148259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.3504  1.9612  1.8242  1.8242  1.6989  1.6989  1.2409  1.2409  1.2743  0.8855
  0.8855  0.7490  0.7490  0.8459  0.7109  0.7109  0.7264  0.4398  0.4398  0.2314
  0.4458  0.4458  0.2818  0.2818  0.3830  0.3830  0.4373  0.4373  0.4731  0.4612
  0.4612  0.3115  0.3793  0.3793  0.3653  0.3653

  free energy =  -0.143443257939E+04  energy without entropy=  -0.143445757588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0807
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3675: real time    3.3679
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5158: real time    3.5425

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4918594E-03  (-0.6557033E-03)
 number of electron     896.0000252 magnetization 
 augmentation part      199.7142087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.3554  1.9746  1.8188  1.8188  1.7547  1.7547  1.2703  1.2703  1.2068  0.9027
  0.9027  0.7536  0.7536  0.8516  0.7459  0.7459  0.7256  0.4366  0.4366  0.2186
  0.3648  0.3648  0.2801  0.2801  0.4684  0.4684  0.4275  0.4275  0.4746  0.4266
  0.4266  0.4342  0.4342  0.3389  0.3389  0.3782  0.3782

  free energy =  -0.143443307125E+04  energy without entropy=  -0.143445825579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1493(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0593
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2830: real time    2.2834
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3474: real time    2.3703

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4537918E-04  (-0.7197304E-04)
 number of electron     896.0000252 magnetization 
 augmentation part      199.7142087 magnetization 

  free energy =  -0.143443311662E+04  energy without entropy=  -0.143445818571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5602: real time    0.5603
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0636: real time    0.0653
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16948.45897-17132.62710-17237.43993  -171.15863  -345.83271  -204.30278
  Hartree  2732.42252  2659.97434  2507.46868  -156.51846  -345.80437  -139.93024
  E(xc)   -3991.65153 -3994.64042 -3990.46840    -3.26333     1.01476    -1.23379
  Local    1917.63812  2180.21993  2433.59414   338.70673   695.93529   335.42916
  n-local -2672.29282 -2672.29282 -2672.29282     0.00000     0.00000     0.00000
  augment  1410.16466  1410.16466  1410.16466     0.00000     0.00000     0.00000
  Kinetic 10513.95069 10499.21048 10498.19369    -3.41986     2.01482     1.24699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.85880   -25.62240   -26.41144     4.34645     7.32779    -8.79065
  in kB      -9.84471   -18.20108   -18.76159     3.08754     5.20535    -6.24451
  external pressure =      -15.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.08 kB
  Total+kin.     9.702       0.374      -0.830       0.612       4.271      -7.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43311662 eV

  energy  without entropy=    -1434.45818571  energy(sigma->0) =    -1434.44147299
 
 d Force = 0.2954833E-01[-0.117E+00, 0.176E+00]  d Energy = 0.2928561E-01 0.263E-03
 d Force =-0.9469595E+00[-0.329E+01, 0.139E+01]  d Ewald  =-0.9481837E+00 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1888


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.433117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.034429 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5314: real time    0.6330
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4628.81       4584.94

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4203: real time   15.7844


--------------------------------------- Iteration   1494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0570
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7007: real time    3.7011
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8501

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7303208E-02  (-0.4096018E-02)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7197859 magnetization 

  free energy =  -0.143442576804E+04  energy without entropy=  -0.143445693745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0601
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6018: real time    3.6025
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7402: real time    3.7582

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8412089E-02  (-0.9118311E-02)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7161415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.3347  1.8536  1.8536  1.9598  1.8512  1.7566  1.3071  1.3071  1.0823  1.0390
  0.9591  0.9591  0.7990  0.7990  0.7739  0.7739  0.6466  0.6466  0.6732  0.4334
  0.4334  0.2185  0.4253  0.4253  0.3834  0.3834  0.2849  0.2849  0.2736  0.5105
  0.4468  0.4468  0.4052  0.4052  0.4285  0.3296  0.3592  0.3813  0.3813

  free energy =  -0.143443418013E+04  energy without entropy=  -0.143446536829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0870
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3498: real time    3.3502
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4792: real time    3.5346

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3817010E-03  (-0.4898639E-03)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7163957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.3318  1.9102  1.9102  1.9302  1.4287  1.4287  1.3209  0.9459  0.9459  0.9834
  0.9834  0.7991  0.7991  0.7885  0.6269  0.6269  0.4586  0.4586  0.5438  0.5040
  0.5040  0.4736  0.4736  0.3709  0.3709  0.2537  0.2814  0.2814  0.3829  0.3829
  0.4127  0.3910  0.3663  0.3155  0.3315

  free energy =  -0.143443456183E+04  energy without entropy=  -0.143446579966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1494(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0665
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1766: real time    2.1769
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2479: real time    2.2709

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4127332E-04  (-0.5530008E-04)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7163957 magnetization 

  free energy =  -0.143443460310E+04  energy without entropy=  -0.143446583152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5601: real time    0.5601
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0401: real time    0.0444
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16947.12984-17136.05168-17233.86434  -164.12346  -337.79443  -198.58409
  Hartree  2730.49568  2657.98143  2512.30184  -153.05844  -342.74234  -136.05916
  E(xc)   -3991.64685 -3994.75257 -3990.54297    -3.25902     0.90783    -1.04904
  Local    1918.58481  2185.70338  2424.84500   327.69421   685.50262   325.80848
  n-local -2671.95045 -2671.95045 -2671.95045     0.00000     0.00000     0.00000
  augment  1410.20050  1410.20050  1410.20050     0.00000     0.00000     0.00000
  Kinetic 10513.33642 10499.06291 10498.54160    -2.88275     1.53002     0.39098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.74122   -25.43796   -26.10030     4.37054     7.40369    -9.49284
  in kB      -9.76119   -18.07007   -18.54056     3.10465     5.25927    -6.74331
  external pressure =      -15.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.22 kB
  Total+kin.     9.820       0.452      -0.612       0.774       4.154      -7.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43460310 eV

  energy  without entropy=    -1434.46583152  energy(sigma->0) =    -1434.44501257
 
 d Force = 0.1620946E-02[-0.144E+00, 0.147E+00]  d Energy = 0.1486476E-02 0.134E-03
 d Force =-0.1478603E+01[-0.380E+01, 0.840E+00]  d Ewald  =-0.1480056E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.434603  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.035916 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5371: real time    0.5975
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4633.17       4584.66

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2529: real time   15.4928


--------------------------------------- Iteration   1495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0592
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.7096: real time    3.7104
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8382: real time    3.8617

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3077849E-01  (-0.3998663E-02)
 number of electron     896.0000335 magnetization 
 augmentation part      199.7205254 magnetization 

  free energy =  -0.143440378333E+04  energy without entropy=  -0.143444093049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0599
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6136: real time    3.6140
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0068: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7526: real time    3.7700

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8292572E-02  (-0.8951933E-02)
 number of electron     896.0000335 magnetization 
 augmentation part      199.7194244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.3405  1.9529  1.9529  1.9168  1.4251  1.4251  1.2972  1.0718  1.0718  0.9788
  0.9788  0.7888  0.7888  0.7729  0.7729  0.6687  0.6687  0.5140  0.5140  0.5652
  0.5652  0.4739  0.4739  0.3684  0.3684  0.2524  0.2746  0.2746  0.4127  0.4127
  0.3834  0.3834  0.4209  0.3889  0.3235  0.3600  0.3432

  free energy =  -0.143441207591E+04  energy without entropy=  -0.143444943139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0732
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time    3.4048: real time    3.4053
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5457: real time    3.5791

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3680963E-03  (-0.4681704E-03)
 number of electron     896.0000335 magnetization 
 augmentation part      199.7194083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.3381  1.9576  1.9576  1.9198  1.4417  1.4417  1.2968  1.0504  1.0504  1.0122
  1.0122  0.9009  0.9009  0.8414  0.8414  0.5732  0.5732  0.6051  0.6051  0.5006
  0.5006  0.2522  0.2773  0.2773  0.4367  0.4367  0.3592  0.3592  0.3942  0.3942
  0.4579  0.4579  0.4288  0.3830  0.3830  0.3679  0.3351  0.3445

  free energy =  -0.143441244400E+04  energy without entropy=  -0.143444986943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1495(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0602
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2001: real time    2.2003
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2622: real time    2.2882

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2739587E-04  (-0.4937723E-04)
 number of electron     896.0000335 magnetization 
 augmentation part      199.7194083 magnetization 

  free energy =  -0.143441247140E+04  energy without entropy=  -0.143444982784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5547: real time    0.5550
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16946.69334-17138.71748-17229.73132  -156.31114  -329.81957  -193.71818
  Hartree  2728.26495  2656.61718  2517.46626  -149.24491  -339.55546  -132.87601
  E(xc)   -3991.68816 -3994.86520 -3990.63939    -3.23519     0.81432    -0.85730
  Local    1920.85413  2189.90920  2415.31281   315.46982   674.91025   317.71061
  n-local -2671.70819 -2671.70819 -2671.70819     0.00000     0.00000     0.00000
  augment  1410.22414  1410.22414  1410.22414     0.00000     0.00000     0.00000
  Kinetic 10512.88471 10498.96633 10499.03674    -2.26728     1.13049    -0.45304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.49323   -25.20549   -25.67042     4.41130     7.48003   -10.19391
  in kB      -9.58502   -17.90493   -18.23520     3.13360     5.31350    -7.24133
  external pressure =      -15.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.43 kB
  Total+kin.    10.051       0.544      -0.306       0.987       4.048      -8.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.41247140 eV

  energy  without entropy=    -1434.44982784  energy(sigma->0) =    -1434.42492355
 
 d Force =-0.2195603E-01[-0.166E+00, 0.122E+00]  d Energy =-0.2213170E-01 0.176E-03
 d Force =-0.1902116E+01[-0.419E+01, 0.390E+00]  d Ewald  =-0.1903743E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.412471  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.013784 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5253: real time    0.6752
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4636.83       4582.55

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3329: real time   15.6564


--------------------------------------- Iteration   1496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0587
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7194: real time    3.7199
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8484: real time    3.8703

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5052926E-01  (-0.4720413E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7263340 magnetization 

  free energy =  -0.143436191474E+04  energy without entropy=  -0.143440495573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0606
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6004: real time    3.6008
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7322: real time    3.7579

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9060413E-02  (-0.9681865E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7232970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.2519  1.9553  1.9553  1.5668  1.5668  1.3141  1.3141  1.1554  0.9664  0.9664
  0.8829  0.8829  0.7472  0.7472  0.5513  0.5513  0.5971  0.4736  0.4736  0.5255
  0.5255  0.2455  0.2768  0.2768  0.3330  0.3330  0.5297  0.3961  0.3961  0.3295
  0.4472  0.4374  0.4043  0.3720  0.3720

  free energy =  -0.143437097516E+04  energy without entropy=  -0.143441402259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0605
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4192: real time    3.4196
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5573: real time    3.5764

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3889459E-03  (-0.4961492E-03)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7248149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.2508  1.9414  1.9414  1.5964  1.5964  1.3231  1.3231  1.1651  0.9292  0.9292
  0.9863  0.9863  0.7870  0.7870  0.5660  0.5660  0.6406  0.4561  0.4561  0.5327
  0.5327  0.4752  0.4752  0.2261  0.2773  0.2773  0.3353  0.3353  0.4019  0.4019
  0.4504  0.4398  0.3680  0.3680  0.3308  0.3699

  free energy =  -0.143437136410E+04  energy without entropy=  -0.143441467073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1496(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0635
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2028: real time    2.2032
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2737: real time    2.2938

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3152694E-04  (-0.5293378E-04)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7248149 magnetization 

  free energy =  -0.143437139563E+04  energy without entropy=  -0.143441467730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1956: real time    0.1957
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16947.29189-17140.63918-17225.01903  -147.77172  -322.11827  -189.71947
  Hartree  2725.05675  2655.40252  2523.14553  -144.62362  -336.11195  -130.26848
  E(xc)   -3991.76177 -3994.97213 -3990.75832    -3.19109     0.73726    -0.66313
  Local    1925.25538  2193.31322  2404.79039   301.62937   664.19800   311.04780
  n-local -2671.66361 -2671.66361 -2671.66361     0.00000     0.00000     0.00000
  augment  1410.24807  1410.24807  1410.24807     0.00000     0.00000     0.00000
  Kinetic 10512.63592 10498.97983 10499.73453    -1.58060     0.80070    -1.25319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.15264   -24.96276   -25.15392     4.46234     7.50573   -10.85647
  in kB      -9.34308   -17.73250   -17.86829     3.16986     5.33176    -7.71198
  external pressure =      -14.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.69 kB
  Total+kin.    10.371       0.620       0.065       1.243       3.920      -8.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.37139563 eV

  energy  without entropy=    -1434.41467730  energy(sigma->0) =    -1434.38582285
 
 d Force =-0.4081189E-01[-0.184E+00, 0.102E+00]  d Energy =-0.4107577E-01 0.264E-03
 d Force =-0.2190219E+01[-0.445E+01, 0.693E-01]  d Ewald  =-0.2191958E+01 0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.371396  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.972708 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5279: real time    0.5786
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4633.59       4582.41

    ORTHCH:  cpu time    0.2491: real time    0.2492
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3425: real time   15.5369


--------------------------------------- Iteration   1497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0584
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7256: real time    3.7261
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8532: real time    3.8750

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6488673E-01  (-0.5670886E-02)
 number of electron     896.0000367 magnetization 
 augmentation part      199.7330887 magnetization 

  free energy =  -0.143430647737E+04  energy without entropy=  -0.143435490935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0612
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6020: real time    3.6024
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7421: real time    3.7612

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1016777E-01  (-0.1079752E-01)
 number of electron     896.0000367 magnetization 
 augmentation part      199.7301844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.2449  1.9484  1.9484  1.5352  1.5352  1.4328  1.4328  1.1925  0.9704  0.9704
  1.0163  1.0163  0.8521  0.8521  0.6223  0.6223  0.6309  0.6309  0.6191  0.4647
  0.4647  0.4683  0.4683  0.2264  0.2842  0.2842  0.3332  0.3332  0.2940  0.2940
  0.4878  0.4030  0.4030  0.3678  0.3678  0.3603  0.4594  0.4294

  free energy =  -0.143431664514E+04  energy without entropy=  -0.143436499385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0939
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3897: real time    3.3904
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5441: real time    3.5807

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4652298E-03  (-0.5418065E-03)
 number of electron     896.0000367 magnetization 
 augmentation part      199.7304341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.2619  1.9644  1.9644  1.6023  1.5299  1.5299  1.2438  1.2438  0.9980  0.9980
  1.0163  1.0163  0.8476  0.8476  0.6712  0.6712  0.6476  0.6476  0.6283  0.5099
  0.5099  0.4464  0.4464  0.2269  0.2634  0.2634  0.4036  0.4036  0.3376  0.3376
  0.3278  0.3278  0.4116  0.4116  0.3377  0.3670  0.3963  0.4625  0.4381

  free energy =  -0.143431711037E+04  energy without entropy=  -0.143436544313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1497(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0590
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2155: real time    2.2158
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2849: real time    2.3019

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4028188E-04  (-0.5417265E-04)
 number of electron     896.0000367 magnetization 
 augmentation part      199.7304341 magnetization 

  free energy =  -0.143431715065E+04  energy without entropy=  -0.143436548423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5555: real time    0.5560
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0643: real time    0.0654
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16949.07402-17141.82358-17219.73005  -138.58057  -314.89632  -186.58003
  Hartree  2721.22907  2655.20642  2529.23369  -139.73973  -332.56755  -128.32138
  E(xc)   -3991.86905 -3995.06844 -3990.89752    -3.12869     0.68129    -0.47020
  Local    1931.58002  2195.04665  2393.44394   286.82190   653.73014   305.88283
  n-local -2671.75065 -2671.75065 -2671.75065     0.00000     0.00000     0.00000
  augment  1410.25981  1410.25981  1410.25981     0.00000     0.00000     0.00000
  Kinetic 10512.56595 10499.06186 10500.56195    -0.84617     0.52469    -1.99562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.69036   -24.69941   -24.51030     4.52673     7.47225   -11.48440
  in kB      -9.01470   -17.54543   -17.41109     3.21560     5.30797    -8.15804
  external pressure =      -14.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.01 kB
  Total+kin.    10.801       0.684       0.532       1.542       3.766      -8.904


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.31715065 eV

  energy  without entropy=    -1434.36548423  energy(sigma->0) =    -1434.33326185
 
 d Force =-0.5417911E-01[-0.196E+00, 0.875E-01]  d Energy =-0.5424497E-01 0.659E-04
 d Force =-0.2320838E+01[-0.454E+01,-0.973E-01]  d Ewald  =-0.2322593E+01 0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.317151  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.918463 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5283: real time    0.5914
    FEWALD:  cpu time    0.0077: real time    0.0083

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4633.31       4584.38

    ORTHCH:  cpu time    0.2506: real time    0.2506
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.3542: real time   15.6133


--------------------------------------- Iteration   1498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0707
    SETDIJ:  cpu time    0.0245: real time    0.0250
     EDDAV:  cpu time    3.7568: real time    3.7575
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8807: real time    3.9183

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7219389E-01  (-0.5893035E-02)
 number of electron     896.0000424 magnetization 
 augmentation part      199.7383113 magnetization 

  free energy =  -0.143424491648E+04  energy without entropy=  -0.143429694996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0626
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5998: real time    3.6001
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7318: real time    3.7565

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1050322E-01  (-0.1110132E-01)
 number of electron     896.0000424 magnetization 
 augmentation part      199.7388198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.1875  2.0060  1.7381  1.7381  1.6065  1.1525  1.1525  1.0892  1.0892  0.9207
  0.9207  0.8434  0.8434  0.7278  0.6523  0.6523  0.4933  0.4933  0.1922  0.4887
  0.4887  0.4361  0.4361  0.5102  0.5102  0.2488  0.4643  0.4643  0.3223  0.3223
  0.3897  0.3897  0.3321  0.3321  0.3512  0.3512

  free energy =  -0.143425541970E+04  energy without entropy=  -0.143430738765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0612
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4872: real time    3.4875
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6244: real time    3.6447

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4379554E-03  (-0.5733513E-03)
 number of electron     896.0000424 magnetization 
 augmentation part      199.7378956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.1854  2.0077  1.7668  1.7668  1.5262  1.1763  1.1763  1.2056  1.2056  0.9186
  0.9186  0.8248  0.8248  0.6761  0.6761  0.6438  0.6438  0.5079  0.5079  0.1955
  0.4806  0.4806  0.5345  0.5345  0.3899  0.3899  0.4365  0.4365  0.2604  0.4342
  0.3159  0.3159  0.3398  0.3398  0.3290  0.3290  0.3917

  free energy =  -0.143425585766E+04  energy without entropy=  -0.143430795117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1498(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0630
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2598: real time    2.2602
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3287: real time    2.3505

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3648882E-04  (-0.5918406E-04)
 number of electron     896.0000424 magnetization 
 augmentation part      199.7378956 magnetization 

  free energy =  -0.143425589415E+04  energy without entropy=  -0.143430799007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0634: real time    0.0647
    FORHAR:  cpu time    0.0408: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16952.18445-17142.26880-17213.89270  -128.83737  -308.34813  -184.27270
  Hartree  2716.31209  2655.68861  2535.58663  -134.46874  -328.94637  -127.03770
  E(xc)   -3991.99857 -3995.14477 -3991.05165    -3.04522     0.64217    -0.27993
  Local    1940.39458  2195.39682  2381.40349   271.05614   643.71103   302.22397
  n-local -2672.03432 -2672.03432 -2672.03432     0.00000     0.00000     0.00000
  augment  1410.26614  1410.26614  1410.26614     0.00000     0.00000     0.00000
  Kinetic 10512.67086 10499.22464 10501.54857    -0.10290     0.31016    -2.68574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.20514   -24.50315   -23.80531     4.60190     7.36885   -12.05209
  in kB      -8.67002   -17.40602   -16.91030     3.26900     5.23452    -8.56130
  external pressure =      -14.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.33 kB
  Total+kin.    11.274       0.673       1.049       1.876       3.579      -9.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25589415 eV

  energy  without entropy=    -1434.30799007  energy(sigma->0) =    -1434.27325946
 
 d Force =-0.6110509E-01[-0.202E+00, 0.793E-01]  d Energy =-0.6125651E-01 0.151E-03
 d Force =-0.2279731E+01[-0.447E+01,-0.940E-01]  d Ewald  =-0.2281428E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.2147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.255894  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.857207 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5385: real time    0.6412
    FEWALD:  cpu time    0.0090: real time    0.0097

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4634.30       4584.66

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.5207: real time   15.9472


--------------------------------------- Iteration   1499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0591
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8199: real time    3.8203
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9478: real time    3.9702

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7139445E-01  (-0.4971022E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.7459829 magnetization 

  free energy =  -0.143418446321E+04  energy without entropy=  -0.143423806306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6189: real time    3.6193
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7560: real time    3.7763

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9281782E-02  (-0.9900081E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.7454627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.2206  2.0323  1.8094  1.8094  1.5521  1.3596  1.3596  1.1896  1.1896  0.9172
  0.9172  0.8883  0.8883  0.7815  0.7815  0.6151  0.6151  0.6672  0.5616  0.4909
  0.4909  0.1982  0.4851  0.4851  0.4693  0.4693  0.2992  0.2992  0.2548  0.4565
  0.4010  0.4010  0.3848  0.3848  0.3514  0.3514  0.3348  0.3348  0.3822

  free energy =  -0.143419374499E+04  energy without entropy=  -0.143424752031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0582
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3939: real time    3.3942
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5219: real time    3.5471

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3835740E-03  (-0.4953043E-03)
 number of electron     896.0000363 magnetization 
 augmentation part      199.7454277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.1259  1.9946  1.6450  1.6450  1.3624  1.3624  1.3055  1.1465  1.1465  0.9806
  0.9806  0.7345  0.7185  0.7185  0.6325  0.6325  0.5828  0.5828  0.5024  0.5024
  0.2139  0.4782  0.4258  0.4258  0.4318  0.4318  0.2907  0.2907  0.3253  0.3253
  0.3455  0.3455  0.3521  0.3521  0.3413

  free energy =  -0.143419412857E+04  energy without entropy=  -0.143424782714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1499(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2217: real time    2.2220
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2956: real time    2.3230

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4189773E-04  (-0.5122724E-04)
 number of electron     896.0000363 magnetization 
 augmentation part      199.7454277 magnetization 

  free energy =  -0.143419417047E+04  energy without entropy=  -0.143424789408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16956.76106-17141.96156-17207.56124  -118.66326  -302.65041  -182.75347
  Hartree  2710.54309  2656.77654  2541.78596  -128.97142  -325.44207  -126.29038
  E(xc)   -3992.14146 -3995.19836 -3991.22780    -2.94021     0.61936    -0.09507
  Local    1951.54234  2194.32044  2369.10076   254.66725   634.49452   299.87910
  n-local -2672.54435 -2672.54435 -2672.54435     0.00000     0.00000     0.00000
  augment  1410.25407  1410.25407  1410.25407     0.00000     0.00000     0.00000
  Kinetic 10512.93068 10499.47416 10502.66590     0.61066     0.14423    -3.31252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.80818   -24.51054   -23.15818     4.70301     7.16563   -12.57233
  in kB      -8.38804   -17.41126   -16.45061     3.34082     5.09016    -8.93086
  external pressure =      -14.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.58 kB
  Total+kin.    11.707       0.491       1.532       2.252       3.338      -9.621


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.19417047 eV

  energy  without entropy=    -1434.24789408  energy(sigma->0) =    -1434.21207834
 
 d Force =-0.6151548E-01[-0.201E+00, 0.779E-01]  d Energy =-0.6172368E-01 0.208E-03
 d Force =-0.2060736E+01[-0.421E+01, 0.874E-01]  d Ewald  =-0.2062258E+01 0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.194170  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.795483 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5336: real time    0.6174
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4636.12       4583.67

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4714: real time   15.7178


--------------------------------------- Iteration   1500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0612
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7107: real time    3.7111
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.8634

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6388602E-01  (-0.4811236E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7535638 magnetization 

  free energy =  -0.143413024255E+04  energy without entropy=  -0.143418327194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0600
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5841: real time    3.5845
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7118: real time    3.7392

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8991762E-02  (-0.9555148E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7507107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1872  2.0108  1.7670  1.7670  1.3448  1.3448  1.3742  1.2230  1.2230  1.0006
  1.0006  0.8079  0.8079  0.6264  0.6264  0.7393  0.6536  0.5783  0.5783  0.4911
  0.4911  0.2274  0.4729  0.4729  0.4297  0.4297  0.3572  0.3572  0.2923  0.2923
  0.3181  0.3181  0.3922  0.3922  0.3711  0.3711  0.3578

  free energy =  -0.143413923431E+04  energy without entropy=  -0.143419226367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4586: real time    3.4590
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5978: real time    3.6178

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3427718E-03  (-0.5469809E-03)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7520252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1854  2.0830  1.7756  1.7756  1.4414  1.3112  1.3112  1.2401  1.2401  1.0213
  1.0213  0.8696  0.8696  0.6555  0.6555  0.7323  0.7323  0.5769  0.5769  0.5079
  0.5079  0.4750  0.4750  0.2332  0.4227  0.4227  0.2804  0.2804  0.3549  0.3549
  0.3266  0.3266  0.3872  0.3872  0.3906  0.3569  0.3523  0.3523

  free energy =  -0.143413957708E+04  energy without entropy=  -0.143419248205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1500(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0610
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2865: real time    2.2867
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3493: real time    2.3759

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2965600E-04  (-0.6006286E-04)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7520252 magnetization 

  free energy =  -0.143413960674E+04  energy without entropy=  -0.143419253715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5553: real time    0.5557
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16962.92766-17140.87777-17200.81365  -108.19748  -297.95586  -181.96462
  Hartree  2703.80880  2658.41477  2548.17391  -123.24858  -322.06558  -126.18545
  E(xc)   -3992.28922 -3995.22710 -3991.42098    -2.81167     0.61135     0.08155
  Local    1965.26964  2191.91801  2356.31099   237.80156   626.25605   298.91739
  n-local -2673.18480 -2673.18480 -2673.18480     0.00000     0.00000     0.00000
  augment  1410.22241  1410.22241  1410.22241     0.00000     0.00000     0.00000
  Kinetic 10513.23210 10499.79412 10503.82883     1.25934     0.01331    -3.89141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.50021   -24.57185   -22.51477     4.80317     6.85927   -13.04254
  in kB      -8.16927   -17.45481   -15.99355     3.41197     4.87254    -9.26487
  external pressure =      -13.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.79 kB
  Total+kin.    12.099       0.244       2.023       2.646       3.042      -9.950


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.13960674 eV

  energy  without entropy=    -1434.19253715  energy(sigma->0) =    -1434.15725021
 
 d Force =-0.5448837E-01[-0.192E+00, 0.830E-01]  d Energy =-0.5456373E-01 0.754E-04
 d Force =-0.1663728E+01[-0.378E+01, 0.449E+00]  d Ewald  =-0.1665001E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1187


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.139607  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.740919 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5265: real time    0.5929
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4641.75       4583.11

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4229: real time   15.6712


--------------------------------------- Iteration   1501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0625
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7338: real time    3.7343
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8609: real time    3.8865

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4682892E-01  (-0.3299529E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7607386 magnetization 

  free energy =  -0.143409274816E+04  energy without entropy=  -0.143414215748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0791
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6403: real time    3.6406
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.8150

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7036778E-02  (-0.7659579E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7586913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.2576  2.0438  2.0438  1.4898  1.4898  1.2553  1.2553  1.0126  1.0126  1.0394
  1.0394  0.8907  0.7323  0.7323  0.5471  0.5471  0.5888  0.5888  0.5078  0.5078
  0.4656  0.4656  0.3853  0.3853  0.3546  0.3546  0.2855  0.2855  0.4497  0.3038
  0.3038  0.3114  0.3731  0.3731  0.3650

  free energy =  -0.143409978494E+04  energy without entropy=  -0.143414952645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0605
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3797: real time    3.3801
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5163: real time    3.5343

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2762812E-03  (-0.4165902E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7596154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.2832  2.0401  2.0401  1.4794  1.4794  1.2771  1.2771  1.0653  1.0653  1.0157
  1.0157  0.8953  0.7133  0.7133  0.6778  0.6778  0.5416  0.5416  0.4703  0.4703
  0.5201  0.5201  0.4079  0.4079  0.3513  0.3513  0.2786  0.2786  0.4593  0.4350
  0.3038  0.3038  0.3093  0.3733  0.3733  0.3556

  free energy =  -0.143410006122E+04  energy without entropy=  -0.143414971074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1501(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0595
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1921: real time    2.1923
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2637: real time    2.2800

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2200986E-04  (-0.4745611E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7596154 magnetization 

  free energy =  -0.143410008323E+04  energy without entropy=  -0.143414975005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5709: real time    0.5713
    STRESS:  cpu time    0.2066: real time    0.2066
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16970.78903-17138.98608-17193.74572   -97.59380  -294.38628  -181.83867
  Hartree  2695.60462  2660.76487  2554.66145  -117.47212  -318.91262  -126.67366
  E(xc)   -3992.42588 -3995.21267 -3991.61617    -2.65885     0.61916     0.25092
  Local    1982.10014  2187.85462  2343.14386   220.84633   619.20133   299.24758
  n-local -2673.94507 -2673.94507 -2673.94507     0.00000     0.00000     0.00000
  augment  1410.18355  1410.18355  1410.18355     0.00000     0.00000     0.00000
  Kinetic 10513.58625 10500.18682 10505.02979     1.81383    -0.08134    -4.42469
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.31689   -24.78543   -21.91979     4.93541     6.44025   -13.43852
  in kB      -8.03904   -17.60654   -15.57091     3.50591     4.57489    -9.54616
  external pressure =      -13.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.93 kB
  Total+kin.    12.421      -0.135       2.489       3.076       2.684     -10.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.10008323 eV

  energy  without entropy=    -1434.14975005  energy(sigma->0) =    -1434.11663883
 
 d Force =-0.3913825E-01[-0.175E+00, 0.966E-01]  d Energy =-0.3952351E-01 0.385E-03
 d Force =-0.1097342E+01[-0.318E+01, 0.984E+00]  d Ewald  =-0.1098307E+01 0.966E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.100083  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.701396 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5330: real time    0.6021
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4639.50       4584.09

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3849: real time   15.6322


--------------------------------------- Iteration   1502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0750
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    3.8416: real time    3.9026

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2433751E-01  (-0.3767911E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.7664797 magnetization 

  free energy =  -0.143407572371E+04  energy without entropy=  -0.143411979286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0656
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6105: real time    3.6109
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7442: real time    3.7712

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7836076E-02  (-0.8432092E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.7644159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.1674  2.0168  2.0168  1.7375  1.3628  1.3628  1.1270  1.0886  1.0886  1.0315
  1.0315  0.9160  0.8265  0.8265  0.7856  0.5989  0.5989  0.6603  0.6603  0.5367
  0.5367  0.4826  0.4826  0.3975  0.3975  0.3519  0.3519  0.2725  0.2725  0.2600
  0.3203  0.3203  0.4308  0.4178  0.3817  0.3817  0.3466  0.3752

  free energy =  -0.143408355978E+04  energy without entropy=  -0.143412781369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0592
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4375: real time    3.4378
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5742: real time    3.5916

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3149120E-03  (-0.4273770E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.7652703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1970  2.0054  2.0054  1.7971  1.3472  1.3472  1.2039  1.0943  1.0943  1.0899
  1.0899  0.9175  0.8351  0.8351  0.7483  0.5950  0.5950  0.6718  0.6718  0.2784
  0.2784  0.5045  0.5045  0.5238  0.5238  0.3979  0.3979  0.2788  0.2788  0.3403
  0.3403  0.4077  0.4077  0.3286  0.3573  0.3573  0.4177  0.4177  0.3931

  free energy =  -0.143408387469E+04  energy without entropy=  -0.143412801116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1502(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1195: real time    2.1197
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1899: real time    2.2108

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1173007E-04  (-0.3736352E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.7652703 magnetization 

  free energy =  -0.143408388642E+04  energy without entropy=  -0.143412807604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5642: real time    0.5643
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.42430-17136.24675-17186.46764   -87.01418  -292.02872  -182.30104
  Hartree  2686.88999  2663.88059  2560.87683  -111.84958  -315.97666  -127.65872
  E(xc)   -3992.53941 -3995.15077 -3991.80509    -2.48378     0.64014     0.41387
  Local    2001.18346  2182.13513  2330.15410   204.13866   613.43663   300.71608
  n-local -2674.72627 -2674.72627 -2674.72627     0.00000     0.00000     0.00000
  augment  1410.15012  1410.15012  1410.15012     0.00000     0.00000     0.00000
  Kinetic 10513.87240 10500.58912 10506.10310     2.27617    -0.15984    -4.94537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.22550   -25.00031   -21.34633     5.06730     5.91156   -13.77518
  in kB      -7.97412   -17.75917   -15.16354     3.59960     4.19932    -9.78531
  external pressure =      -13.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.04 kB
  Total+kin.    12.694      -0.536       2.951       3.514       2.264     -10.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.08388642 eV

  energy  without entropy=    -1434.12807604  energy(sigma->0) =    -1434.09861630
 
 d Force =-0.1578950E-01[-0.150E+00, 0.118E+00]  d Energy =-0.1619680E-01 0.407E-03
 d Force =-0.3811192E+00[-0.244E+01, 0.167E+01]  d Ewald  =-0.3817410E+00 0.622E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.083886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.685199 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5249: real time    0.5806
    FEWALD:  cpu time    0.0086: real time    0.0092

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4636.27       4579.59

    ORTHCH:  cpu time    0.2583: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3010: real time   15.5477


--------------------------------------- Iteration   1503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0747
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8086: real time    3.8089
       DOS:  cpu time    0.0017: real time    0.0018
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9351: real time    3.9731

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6271016E-02  (-0.4611654E-02)
 number of electron     896.0000107 magnetization 
 augmentation part      199.7714265 magnetization 

  free energy =  -0.143409014571E+04  energy without entropy=  -0.143412669794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5734: real time    3.5737
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7116: real time    3.7294

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8490151E-02  (-0.9096310E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.7699583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7504
  2.0223  2.0223  1.6917  1.5016  1.4299  1.4299  1.1037  1.1037  1.0269  1.0269
  0.8220  0.8220  0.6187  0.6187  0.7633  0.7633  0.6170  0.6170  0.5622  0.5622
  0.1912  0.2954  0.2954  0.5118  0.3714  0.3714  0.4437  0.4437  0.2972  0.2972
  0.4101  0.4101  0.3397  0.4180  0.4180  0.3729

  free energy =  -0.143409863586E+04  energy without entropy=  -0.143413550420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0590
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4828: real time    3.4831
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6187: real time    3.6365

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3533097E-03  (-0.4920886E-03)
 number of electron     896.0000107 magnetization 
 augmentation part      199.7701066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  2.0782  1.8674  1.8674  1.5330  1.4647  1.4647  1.0918  1.0918  1.0179  1.0179
  0.8776  0.8776  0.6429  0.6429  0.7934  0.7934  0.1768  0.6033  0.6033  0.4953
  0.4953  0.5521  0.5521  0.5764  0.2895  0.2895  0.3686  0.3686  0.2989  0.2989
  0.4172  0.4172  0.4254  0.4254  0.3436  0.4224  0.3760

  free energy =  -0.143409898917E+04  energy without entropy=  -0.143413585461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1503(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0625
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2527: real time    2.2529
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3252: real time    2.3435

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2894059E-04  (-0.5211464E-04)
 number of electron     896.0000107 magnetization 
 augmentation part      199.7701066 magnetization 

  free energy =  -0.143409901811E+04  energy without entropy=  -0.143413592059E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5583: real time    0.5584
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16991.88288-17132.61847-17179.09885   -76.62583  -290.93473  -183.27291
  Hartree  2676.71098  2668.08767  2566.54189  -106.23656  -313.36070  -129.12662
  E(xc)   -3992.61657 -3995.03457 -3991.97549    -2.28696     0.67264     0.56922
  Local    2023.47029  2174.25385  2317.69885   187.73847   609.12136   303.25518
  n-local -2675.51824 -2675.51824 -2675.51824     0.00000     0.00000     0.00000
  augment  1410.13517  1410.13517  1410.13517     0.00000     0.00000     0.00000
  Kinetic 10514.05476 10501.01891 10507.00286     2.62086    -0.23050    -5.43838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.27796   -25.30716   -20.84530     5.20999     5.26806   -14.01351
  in kB      -8.01139   -17.97715   -14.80763     3.70096     3.74221    -9.95461
  external pressure =      -13.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.08 kB
  Total+kin.    12.875      -1.019       3.374       3.962       1.778     -10.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09901811 eV

  energy  without entropy=    -1434.13592059  energy(sigma->0) =    -1434.11131894
 
 d Force = 0.1547454E-01[-0.117E+00, 0.148E+00]  d Energy = 0.1513169E-01 0.343E-03
 d Force = 0.4620489E+00[-0.157E+01, 0.250E+01]  d Ewald  = 0.4617954E+00 0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.099018  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.700331 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5297: real time    0.5952
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4632.89       4580.16

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5336: real time   15.7525


--------------------------------------- Iteration   1504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0565
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8040: real time    3.8043
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9299: real time    3.9515

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4497196E-01  (-0.4621673E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7744513 magnetization 

  free energy =  -0.143414396113E+04  energy without entropy=  -0.143417170733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0576: real time    0.0794
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5861: real time    3.5864
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7398: real time    3.7625

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8511234E-02  (-0.9101425E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7736855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.0972  2.0972  1.6095  1.6095  1.5313  1.5313  1.1464  1.1464  1.0454  1.0454
  0.9458  0.9458  0.8222  0.8222  0.6392  0.6392  0.6625  0.6625  0.5887  0.5887
  0.5211  0.5211  0.1870  0.2852  0.2852  0.5417  0.5417  0.3676  0.3676  0.3018
  0.3018  0.4202  0.4202  0.4183  0.4183  0.4166  0.3643  0.3643  0.3716

  free energy =  -0.143415247237E+04  energy without entropy=  -0.143418029591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0627
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    3.4569: real time    3.4582
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5954: real time    3.6174

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3739905E-03  (-0.4988369E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7731334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.1956  1.9057  1.5380  1.5380  1.4578  1.3562  1.3562  1.0706  1.0706  0.7309
  0.7309  0.8456  0.8456  0.8265  0.7084  0.6473  0.6473  0.5627  0.5627  0.4493
  0.4493  0.4619  0.4619  0.5164  0.2383  0.3439  0.3439  0.4131  0.4131  0.2989
  0.2989  0.3750  0.3750  0.3709  0.3709

  free energy =  -0.143415284636E+04  energy without entropy=  -0.143418088406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1504(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0603
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2515: real time    2.2517
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3144: real time    2.3401

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2963372E-04  (-0.5533114E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7731334 magnetization 

  free energy =  -0.143415287599E+04  energy without entropy=  -0.143418085832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17005.18504-17128.06042-17171.75944   -66.59214  -291.11698  -184.67165
  Hartree  2665.69385  2672.46697  2571.93078  -100.57435  -311.31823  -130.85314
  E(xc)   -3992.65392 -3994.86090 -3992.11908    -2.07230     0.71693     0.71701
  Local    2048.27829  2165.11288  2305.55359   171.70224   606.55960   306.55990
  n-local -2676.25500 -2676.25500 -2676.25500     0.00000     0.00000     0.00000
  augment  1410.13668  1410.13668  1410.13668     0.00000     0.00000     0.00000
  Kinetic 10514.14081 10501.46641 10507.62449     2.85729    -0.32966    -5.90001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.47581   -25.62487   -20.51947     5.32073     4.51166   -14.14788
  in kB      -8.15194   -18.20284   -14.57618     3.77962     3.20490   -10.05006
  external pressure =      -13.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.04 kB
  Total+kin.    12.958      -1.522       3.685       4.385       1.226     -10.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.15287599 eV

  energy  without entropy=    -1434.18085832  energy(sigma->0) =    -1434.16220343
 
 d Force = 0.5417183E-01[-0.763E-01, 0.185E+00]  d Energy = 0.5385788E-01 0.314E-03
 d Force = 0.1404284E+01[-0.620E+00, 0.343E+01]  d Ewald  = 0.1404402E+01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.152876  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.754189 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5299: real time    0.5988
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4633.59       4577.48

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.5282: real time   15.7467


--------------------------------------- Iteration   1505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0583
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.7376: real time    3.7379
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8636: real time    3.8863

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8883943E-01  (-0.5486775E-02)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7759324 magnetization 

  free energy =  -0.143424168579E+04  energy without entropy=  -0.143425860032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0723
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5991: real time    3.5997
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7399: real time    3.7666

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9614898E-02  (-0.1025433E-01)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7750595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1277  2.1277  1.7055  1.7055  1.4852  1.4852  1.2467  1.1528  1.1528  0.7670
  0.7670  0.8815  0.8815  0.7567  0.7567  0.6993  0.6993  0.4838  0.4838  0.5707
  0.5707  0.4864  0.4864  0.5402  0.5402  0.2351  0.3460  0.3460  0.3740  0.3740
  0.2942  0.3180  0.3801  0.3801  0.3512  0.3512  0.4097

  free energy =  -0.143425130068E+04  energy without entropy=  -0.143426834607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0585
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4158: real time    3.4161
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5440: real time    3.5711

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3930667E-03  (-0.5739129E-03)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7745544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.1173  2.1173  1.7338  1.7338  1.4336  1.4336  1.3467  1.1410  1.1410  0.9515
  0.9515  0.7810  0.7810  0.7569  0.7569  0.7149  0.7149  0.4887  0.4887  0.5724
  0.5724  0.5114  0.5114  0.5228  0.5228  0.2324  0.3591  0.3591  0.3387  0.3387
  0.2861  0.3940  0.3940  0.3199  0.4109  0.3789  0.3789  0.3518

  free energy =  -0.143425169375E+04  energy without entropy=  -0.143426888277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1505(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3000: real time    2.3003
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3706: real time    2.3872

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2602128E-04  (-0.6186856E-04)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7745544 magnetization 

  free energy =  -0.143425171977E+04  energy without entropy=  -0.143426889304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5581: real time    0.5607
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17020.31612-17122.53948-17164.56389   -57.06571  -292.55049  -186.41436
  Hartree  2653.21365  2678.03419  2576.69915   -95.46007  -309.44585  -132.94257
  E(xc)   -3992.64782 -3994.62827 -3992.22753    -1.84222     0.77569     0.85693
  Local    2076.15832  2153.62358  2294.16326   156.81237   605.34359   310.62989
  n-local -2676.91246 -2676.91246 -2676.91246     0.00000     0.00000     0.00000
  augment  1410.13837  1410.13837  1410.13837     0.00000     0.00000     0.00000
  Kinetic 10514.11326 10501.89603 10507.90567     3.00893    -0.45868    -6.31658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.88426   -26.01952   -20.42890     5.45329     3.66425   -14.18669
  in kB      -8.44208   -18.48318   -14.51184     3.87379     2.60293   -10.07763
  external pressure =      -13.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.88 kB
  Total+kin.    12.892      -2.088       3.841       4.817       0.621     -10.957


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25171977 eV

  energy  without entropy=    -1434.26889304  energy(sigma->0) =    -1434.25744419
 
 d Force = 0.9910826E-01[-0.299E-01, 0.228E+00]  d Energy = 0.9884378E-01 0.264E-03
 d Force = 0.2414397E+01[ 0.394E+00, 0.443E+01]  d Ewald  = 0.2414805E+01-0.408E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.251720  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.853032 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5278: real time    0.5949
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4635.00       4578.75

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4548: real time   15.6980


--------------------------------------- Iteration   1506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7444: real time    3.7448
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0603
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8722: real time    3.9046

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1383285E+00  (-0.6075581E-02)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7747649 magnetization 

  free energy =  -0.143439002229E+04  energy without entropy=  -0.143439393422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0758
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6145: real time    3.6150
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7502: real time    3.7844

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9937721E-02  (-0.1059616E-01)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7706111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.1380  2.0250  1.8512  1.8512  1.4317  1.2845  1.2845  1.0854  0.9616  0.9616
  0.8746  0.8746  0.6705  0.6705  0.7221  0.7221  0.5768  0.5768  0.4652  0.4652
  0.2216  0.4598  0.4598  0.3725  0.3725  0.4490  0.4490  0.3084  0.3084  0.3992
  0.3992  0.3378  0.3817  0.3817  0.4015

  free energy =  -0.143439996001E+04  energy without entropy=  -0.143440437320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0879
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4755: real time    3.4758
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6087: real time    3.6592

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4331528E-03  (-0.6251121E-03)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7716814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.0849  2.0849  1.8223  1.8223  1.4694  1.3243  1.3243  1.1809  0.9844  0.9844
  0.9029  0.9029  0.7468  0.7468  0.6387  0.6387  0.5707  0.5707  0.4706  0.4706
  0.4713  0.4713  0.2215  0.3778  0.3778  0.4489  0.4489  0.4475  0.4089  0.4089
  0.3815  0.3815  0.3294  0.3294  0.3153  0.3153

  free energy =  -0.143440039316E+04  energy without entropy=  -0.143440441257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1506(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0599
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.4427: real time    2.4430
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5117: real time    2.5308

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1336420E-04  (-0.7610974E-04)
 number of electron     896.0000226 magnetization 
 augmentation part      199.7716814 magnetization 

  free energy =  -0.143440040653E+04  energy without entropy=  -0.143440457097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5669: real time    0.5670
    STRESS:  cpu time    0.2007: real time    0.2008
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17037.23008-17116.03606-17157.61490   -48.18445  -295.17439  -188.41741
  Hartree  2640.00704  2683.76381  2581.01428   -90.53884  -308.08967  -135.38531
  E(xc)   -3992.61213 -3994.35604 -3992.31309    -1.59916     0.84728     0.98653
  Local    2106.24451  2140.74730  2283.36232   142.76992   605.77369   315.37499
  n-local -2677.46459 -2677.46459 -2677.46459     0.00000     0.00000     0.00000
  augment  1410.07919  1410.07919  1410.07919     0.00000     0.00000     0.00000
  Kinetic 10513.94489 10502.26978 10507.76997     3.07643    -0.63475    -6.67107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.66265   -26.62809   -20.79830     5.52390     2.72215   -14.11227
  in kB      -8.99502   -18.91548   -14.77424     3.92395     1.93370   -10.02477
  external pressure =      -14.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.48 kB
  Total+kin.    12.557      -2.807       3.682       5.194      -0.042     -10.979


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.40040653 eV

  energy  without entropy=    -1434.40457097  energy(sigma->0) =    -1434.40179467
 
 d Force = 0.1490826E+00[ 0.215E-01, 0.277E+00]  d Energy = 0.1486868E+00 0.396E-03
 d Force = 0.3460543E+01[ 0.144E+01, 0.548E+01]  d Ewald  = 0.3461208E+01-0.665E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.400407  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.001719 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.5845
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4634.44       4577.06

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6904: real time   15.9461


--------------------------------------- Iteration   1507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0593
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7645: real time    3.7648
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8909: real time    3.9143

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1912191E+00  (-0.6949846E-02)
 number of electron     896.0000227 magnetization 
 augmentation part      199.7660040 magnetization 

  free energy =  -0.143459161230E+04  energy without entropy=  -0.143457992090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0590
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6004: real time    3.6009
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7297: real time    3.7551

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1037435E-01  (-0.1107101E-01)
 number of electron     896.0000227 magnetization 
 augmentation part      199.7657836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.0663  2.0663  1.8471  1.8471  1.6256  1.3822  1.3822  1.3064  1.0670  1.0670
  0.8844  0.8844  0.6523  0.6523  0.7541  0.6975  0.6975  0.5228  0.5228  0.4677
  0.4677  0.2295  0.5612  0.4854  0.4854  0.3668  0.3668  0.4816  0.4816  0.3061
  0.3061  0.4387  0.4387  0.3437  0.3437  0.3832  0.3832  0.3517

  free energy =  -0.143460198664E+04  energy without entropy=  -0.143459056009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0590
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5086: real time    3.5089
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6453: real time    3.6638

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4836623E-03  (-0.6209233E-03)
 number of electron     896.0000227 magnetization 
 augmentation part      199.7667597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0824  2.0479  1.8348  1.8348  1.7715  1.3264  1.3264  1.3524  1.0704  1.0704
  0.9678  0.9678  0.7681  0.7681  0.7537  0.6886  0.6886  0.5698  0.5698  0.4800
  0.4800  0.4743  0.4743  0.5016  0.5016  0.2292  0.3526  0.3526  0.4634  0.4634
  0.4066  0.4066  0.3425  0.3425  0.3145  0.3145  0.3800  0.3800  0.3496

  free energy =  -0.143460247031E+04  energy without entropy=  -0.143459093284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1507(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0818
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3093: real time    2.3096
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3914: real time    2.4182

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1549820E-04  (-0.6689362E-04)
 number of electron     896.0000227 magnetization 
 augmentation part      199.7667597 magnetization 

  free energy =  -0.143460248580E+04  energy without entropy=  -0.143459095967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.84520-17108.55015-17150.99761   -40.06563  -298.89472  -190.59910
  Hartree  2625.69791  2690.38248  2584.83711   -86.19868  -307.22745  -137.91439
  E(xc)   -3992.50973 -3994.01512 -3992.34272    -1.34170     0.93078     1.10174
  Local    2139.02263  2125.92962  2273.44008   130.14183   607.77601   320.40584
  n-local -2677.93513 -2677.93513 -2677.93513     0.00000     0.00000     0.00000
  augment  1410.05981  1410.05981  1410.05981     0.00000     0.00000     0.00000
  Kinetic 10513.64187 10502.58030 10507.26726     3.08649    -0.82386    -6.94255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.49931   -27.17967   -21.30267     5.62230     1.76076   -13.94846
  in kB      -9.58934   -19.30730   -15.13253     3.99385     1.25077    -9.90840
  external pressure =      -14.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.04 kB
  Total+kin.    12.169      -3.481       3.436       5.575      -0.712     -10.947


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.60248580 eV

  energy  without entropy=    -1434.59095967  energy(sigma->0) =    -1434.59864376
 
 d Force = 0.2024381E+00[ 0.758E-01, 0.329E+00]  d Energy = 0.2020793E+00 0.359E-03
 d Force = 0.4510613E+01[ 0.248E+01, 0.654E+01]  d Ewald  = 0.4511446E+01-0.833E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1281


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.602486  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.203798 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5306: real time    0.5997
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4637.11       4576.92

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6007: real time   15.8484


--------------------------------------- Iteration   1508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0573
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8201: real time    3.8206
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9463: real time    3.9686

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2465998E+00  (-0.6139683E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7653320 magnetization 

  free energy =  -0.143484907014E+04  energy without entropy=  -0.143481921944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0652
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6238: real time    3.6242
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7513: real time    3.7838

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9686460E-02  (-0.1039458E-01)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7588198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.2328  2.0055  2.0055  1.6106  1.6106  1.4183  1.2474  1.2474  0.9628  0.9628
  0.9159  0.8290  0.8290  0.7852  0.4998  0.4998  0.5932  0.5932  0.5406  0.5406
  0.5639  0.5264  0.5264  0.2437  0.3288  0.3288  0.4331  0.4331  0.3693  0.3693
  0.3037  0.3238  0.4289  0.3927  0.3927  0.3613

  free energy =  -0.143485875660E+04  energy without entropy=  -0.143482898816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4800: real time    3.4803
       DOS:  cpu time    0.0018: real time    0.0042
    CHARGE:  cpu time    0.0578: real time    0.0608
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6078: real time    3.6432

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3974334E-03  (-0.5667537E-03)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7608672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2339  1.9953  1.9953  1.6098  1.6098  1.4158  1.2983  1.2983  0.9712  0.9712
  0.9291  0.8587  0.8587  0.7522  0.5770  0.5770  0.6466  0.6466  0.5025  0.5025
  0.5940  0.5203  0.5203  0.3242  0.3242  0.2451  0.4476  0.4476  0.3791  0.3791
  0.3171  0.3424  0.3621  0.3621  0.3960  0.3960  0.4023

  free energy =  -0.143485915404E+04  energy without entropy=  -0.143482966518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1508(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0705
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3581: real time    2.3584
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4354: real time    2.4571

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3813344E-04  (-0.6325860E-04)
 number of electron     896.0000208 magnetization 
 augmentation part      199.7608672 magnetization 

  free energy =  -0.143485919217E+04  energy without entropy=  -0.143482965121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.05030-17100.10390-17144.77781   -32.80162  -303.58979  -192.87592
  Hartree  2610.43723  2697.37330  2587.78432   -82.07218  -306.67758  -140.51314
  E(xc)   -3992.35854 -3993.62248 -3992.32827    -1.07592     1.02107     1.20743
  Local    2174.09297  2109.63362  2264.66205   118.58488   610.97075   325.68627
  n-local -2678.26699 -2678.26699 -2678.26699     0.00000     0.00000     0.00000
  augment  1410.04690  1410.04690  1410.04690     0.00000     0.00000     0.00000
  Kinetic 10513.16338 10502.77725 10506.38088     3.06324    -1.00825    -7.15614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.56682   -27.79377   -22.13039     5.69840     0.71619   -13.65150
  in kB     -10.34766   -19.74353   -15.72051     4.04791     0.50875    -9.69746
  external pressure =      -15.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.46 kB
  Total+kin.    11.601      -4.190       2.970       5.922      -1.437     -10.827


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.85919217 eV

  energy  without entropy=    -1434.82965121  energy(sigma->0) =    -1434.84934518
 
 d Force = 0.2570954E+00[ 0.131E+00, 0.383E+00]  d Energy = 0.2567064E+00 0.389E-03
 d Force = 0.5538047E+01[ 0.349E+01, 0.758E+01]  d Ewald  = 0.5538954E+01-0.907E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.859192  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.460505 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5290: real time    0.6335
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4638.66       4579.59

    ORTHCH:  cpu time    0.2566: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.6843: real time   16.0621


--------------------------------------- Iteration   1509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0577
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7736: real time    3.7739
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9010: real time    3.9241

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3013066E+00  (-0.5188145E-02)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7530776 magnetization 

  free energy =  -0.143516046064E+04  energy without entropy=  -0.143511165139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0601
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6377: real time    3.6380
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7669: real time    3.7922

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9203191E-02  (-0.9808063E-02)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7484922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2261  1.9980  1.9980  1.6038  1.6038  1.5296  1.2802  1.2006  1.2006  0.9112
  0.9112  0.9291  0.9291  0.7986  0.6743  0.6743  0.6987  0.6987  0.5019  0.5019
  0.5892  0.5393  0.5393  0.4658  0.4658  0.2327  0.3454  0.3454  0.4247  0.4247
  0.3389  0.3389  0.4058  0.4058  0.3141  0.3496  0.3813  0.3813  0.3863

  free energy =  -0.143516966383E+04  energy without entropy=  -0.143512096425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0605
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.3701: real time    3.3704
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4988: real time    3.5257

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3602562E-03  (-0.4986820E-03)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7503248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2047  1.9586  1.9586  1.8149  1.3811  1.3811  1.2001  1.2001  1.2541  0.9159
  0.9159  0.8399  0.8399  0.6025  0.6025  0.6250  0.5367  0.5367  0.4460  0.4460
  0.2145  0.4974  0.4974  0.4486  0.4486  0.3195  0.3195  0.3036  0.3625  0.3625
  0.4145  0.4145  0.4120  0.3682  0.3682

  free energy =  -0.143517002408E+04  energy without entropy=  -0.143512140586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1509(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2634: real time    2.2637
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3362: real time    2.3580

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4038210E-04  (-0.6112628E-04)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7503248 magnetization 

  free energy =  -0.143517006447E+04  energy without entropy=  -0.143512143210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0670: real time    0.0672
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.70463-17090.74805-17139.00109   -26.45646  -309.11540  -195.16586
  Hartree  2594.13697  2705.22481  2590.63963   -78.51947  -306.35039  -143.20622
  E(xc)   -3992.16083 -3993.17712 -3992.26860    -0.80262     1.11506     1.29928
  Local    2211.46524  2091.47804  2256.30252   108.54166   615.17396   331.12114
  n-local -2678.45879 -2678.45879 -2678.45879     0.00000     0.00000     0.00000
  augment  1410.03842  1410.03842  1410.03842     0.00000     0.00000     0.00000
  Kinetic 10512.52623 10502.78642 10505.15911     3.01978    -1.15381    -7.30235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.78886   -28.48775   -23.22027     5.78289    -0.33059   -13.25401
  in kB     -11.21575   -20.23651   -16.49471     4.10792    -0.23484    -9.41510
  external pressure =      -15.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.76 kB
  Total+kin.    10.901      -4.940       2.324       6.255      -2.161     -10.639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.17006447 eV

  energy  without entropy=    -1435.12143210  energy(sigma->0) =    -1435.15385368
 
 d Force = 0.3112082E+00[ 0.185E+00, 0.437E+00]  d Energy = 0.3108723E+00 0.336E-03
 d Force = 0.6521364E+01[ 0.446E+01, 0.858E+01]  d Ewald  = 0.6522269E+01-0.905E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.170064  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.771377 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5218: real time    0.6722
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4635.42       4578.89

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4378: real time   15.7519


--------------------------------------- Iteration   1510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0576
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6807: real time    3.6811
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8102: real time    3.8312

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3535709E+00  (-0.5508887E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.7404730 magnetization 

  free energy =  -0.143552359498E+04  energy without entropy=  -0.143545663745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5949: real time    3.5952
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7295: real time    3.7594

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9252603E-02  (-0.9845593E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.7382354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.3272  1.9587  1.8819  1.7984  1.5002  1.5002  1.2381  1.2381  1.0940  1.0940
  0.8350  0.8350  0.5791  0.5791  0.7389  0.6652  0.6652  0.5297  0.5297  0.5535
  0.5535  0.2346  0.5615  0.3355  0.3355  0.4183  0.4183  0.4928  0.4928  0.3141
  0.3692  0.3692  0.3588  0.3588  0.4130  0.4130  0.3848

  free energy =  -0.143553284758E+04  energy without entropy=  -0.143546573887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0589: real time    0.1030
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3766: real time    3.3770
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5309: real time    3.5763

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3667853E-03  (-0.5439185E-03)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7369466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.3265  1.9949  1.8566  1.7949  1.4847  1.4847  1.2840  1.2840  1.1086  1.1086
  0.8249  0.8249  0.7494  0.7494  0.5715  0.5715  0.7200  0.5368  0.5368  0.6105
  0.5340  0.5340  0.4283  0.4283  0.2332  0.3374  0.3374  0.4256  0.4256  0.3368
  0.3368  0.3169  0.4000  0.4000  0.4286  0.3949  0.3949  0.3821

  free energy =  -0.143553321436E+04  energy without entropy=  -0.143546639327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1510(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0568: real time    0.0818
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    2.2293: real time    2.2295
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3138: real time    2.3389

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2870582E-04  (-0.5760578E-04)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7369466 magnetization 

  free energy =  -0.143553324307E+04  energy without entropy=  -0.143546626505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.64292-17080.56243-17133.69134   -21.06538  -315.31110  -197.38531
  Hartree  2577.98461  2712.86746  2592.01333   -75.26027  -306.47708  -145.81049
  E(xc)   -3991.91058 -3992.68687 -3992.17015    -0.52238     1.21468     1.37605
  Local    2249.75208  2072.64500  2249.76822    99.73373   620.46638   336.40645
  n-local -2678.51123 -2678.51123 -2678.51123     0.00000     0.00000     0.00000
  augment  1410.02633  1410.02633  1410.02633     0.00000     0.00000     0.00000
  Kinetic 10511.61395 10502.57535 10503.65811     2.98175    -1.23369    -7.37972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.31924   -29.27787   -24.53821     5.86746    -1.34082   -12.79302
  in kB     -12.30286   -20.79778   -17.43092     4.16800    -0.95246    -9.08763
  external pressure =      -16.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.91 kB
  Total+kin.     9.958      -5.741       1.520       6.566      -2.860     -10.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.53324307 eV

  energy  without entropy=    -1435.46626505  energy(sigma->0) =    -1435.51091706
 
 d Force = 0.3634499E+00[ 0.238E+00, 0.489E+00]  d Energy = 0.3631786E+00 0.271E-03
 d Force = 0.7442109E+01[ 0.536E+01, 0.952E+01]  d Ewald  = 0.7442989E+01-0.880E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.533243  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.134556 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5187: real time    0.5892
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4635.98       4581.70

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   15.3246: real time   15.5721


--------------------------------------- Iteration   1511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0591
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7251: real time    3.7255
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8541: real time    3.8760

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4012699E+00  (-0.6436817E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7272363 magnetization 

  free energy =  -0.143593448426E+04  energy without entropy=  -0.143585208465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0630
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6000: real time    3.6005
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7376: real time    3.7601

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1010495E-01  (-0.1066593E-01)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7223594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.0314  2.0314  1.9638  1.7577  1.5522  1.3443  1.3443  1.0706  0.9767  0.9767
  0.9199  0.9199  0.7409  0.6050  0.6050  0.4893  0.4893  0.1925  0.4721  0.4721
  0.5453  0.5180  0.5180  0.4106  0.4106  0.2920  0.3281  0.3281  0.3565  0.3565
  0.3744  0.3744  0.4569  0.4155  0.4155

  free energy =  -0.143594458921E+04  energy without entropy=  -0.143586247160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0913
    SETDIJ:  cpu time    0.0242: real time    0.0295
     EDDAV:  cpu time    3.3793: real time    3.3796
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0611
    MIXING:  cpu time    0.0067: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5183: real time    3.5716

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4145539E-03  (-0.5780393E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7237285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.0270  2.0270  1.9586  1.7856  1.5603  1.3475  1.3475  1.0106  1.0106  1.0581
  0.9115  0.9115  0.7257  0.7257  0.6292  0.6292  0.4823  0.4823  0.1860  0.4807
  0.4807  0.4294  0.4294  0.5347  0.5347  0.3842  0.3842  0.3618  0.3618  0.2966
  0.3079  0.3335  0.3335  0.4637  0.3946  0.3946

  free energy =  -0.143594500377E+04  energy without entropy=  -0.143586293207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1511(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0720: real time    0.1043
    SETDIJ:  cpu time    0.0246: real time    0.0259
     EDDAV:  cpu time    2.2364: real time    2.2366
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3351: real time    2.3690

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3928073E-04  (-0.6481933E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7237285 magnetization 

  free energy =  -0.143594504305E+04  energy without entropy=  -0.143586306214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1948: real time    0.1948
    FORCOR:  cpu time    0.0643: real time    0.0656
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.67489-17069.65832-17128.85485   -16.63585  -322.00875  -199.45064
  Hartree  2560.59340  2721.19826  2593.47202   -72.45745  -306.76926  -148.30469
  E(xc)   -3991.60499 -3992.14296 -3992.02703    -0.23700     1.31812     1.43506
  Local    2290.22478  2052.33424  2243.44229    92.33167   626.41968   341.44028
  n-local -2678.42148 -2678.42148 -2678.42148     0.00000     0.00000     0.00000
  augment  1410.02281  1410.02281  1410.02281     0.00000     0.00000     0.00000
  Kinetic 10510.52060 10502.16912 10501.99180     2.96325    -1.22861    -7.40244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.97124   -30.12981   -26.00591     5.96463    -2.26882   -12.28243
  in kB     -13.47638   -21.40295   -18.47351     4.23702    -1.61168    -8.72493
  external pressure =      -17.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      0.98 kB
  Total+kin.     8.901      -6.564       0.614       6.865      -3.503     -10.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.94504305 eV

  energy  without entropy=    -1435.86306214  energy(sigma->0) =    -1435.91771608
 
 d Force = 0.4119709E+00[ 0.285E+00, 0.539E+00]  d Energy = 0.4118000E+00 0.171E-03
 d Force = 0.8290824E+01[ 0.619E+01, 0.104E+02]  d Ewald  = 0.8291629E+01-0.804E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.945043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.546356 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5273: real time    0.6327
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4634.44       4583.53

    ORTHCH:  cpu time    0.2561: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3777: real time   15.6953


--------------------------------------- Iteration   1512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6831: real time    3.6835
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0637
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8390

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4448001E+00  (-0.6206317E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7110224 magnetization 

  free energy =  -0.143638980383E+04  energy without entropy=  -0.143629821627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0906
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6074: real time    3.6078
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0619
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7553: real time    3.7952

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1008049E-01  (-0.1068959E-01)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7067212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.0358  2.0358  2.0054  1.7977  1.6326  1.3983  1.3983  1.1241  1.1241  1.0666
  0.9648  0.9648  0.7808  0.7808  0.6305  0.6305  0.7252  0.4490  0.4490  0.1795
  0.6010  0.4585  0.4585  0.4551  0.4551  0.3512  0.3512  0.3008  0.3008  0.3296
  0.3296  0.4628  0.4628  0.4110  0.4110  0.4452  0.3692  0.3692

  free energy =  -0.143639988432E+04  energy without entropy=  -0.143630828894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0639
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3974: real time    3.3977
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5299: real time    3.5578

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4214331E-03  (-0.5388028E-03)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7069119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.0384  2.0185  2.0185  1.8003  1.6575  1.4604  1.4604  1.1955  1.1955  1.0724
  0.9790  0.9790  0.7894  0.7894  0.7319  0.6284  0.6284  0.4551  0.4551  0.1807
  0.4595  0.4595  0.5838  0.4925  0.4925  0.3514  0.3514  0.2947  0.2947  0.4627
  0.4627  0.3523  0.3523  0.4115  0.4115  0.3796  0.3796  0.4445  0.4407

  free energy =  -0.143640030576E+04  energy without entropy=  -0.143630877391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1512(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0822
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2324: real time    2.2327
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2966: real time    2.3432

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3142791E-04  (-0.5524587E-04)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7069119 magnetization 

  free energy =  -0.143640033718E+04  energy without entropy=  -0.143630881232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5595: real time    0.5596
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.59146-17058.17486-17124.48038   -13.15050  -329.03501  -201.27658
  Hartree  2543.02694  2729.72637  2594.37238   -70.13620  -307.29761  -150.52256
  E(xc)   -3991.25539 -3991.55668 -3991.84518     0.04990     1.41895     1.47682
  Local    2331.66015  2031.27061  2238.01080    86.33226   632.93966   345.93855
  n-local -2678.15856 -2678.15856 -2678.15856     0.00000     0.00000     0.00000
  augment  1410.02638  1410.02638  1410.02638     0.00000     0.00000     0.00000
  Kinetic 10509.16988 10501.47592 10500.13299     2.97137    -1.12289    -7.36908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.75354   -31.02231   -27.57304     6.06683    -3.09690   -11.75286
  in kB     -14.74245   -22.03695   -19.58674     4.30962    -2.19991    -8.34874
  external pressure =      -18.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -0.01 kB
  Total+kin.     7.724      -7.392      -0.361       7.145      -4.079      -9.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.40033718 eV

  energy  without entropy=    -1436.30881232  energy(sigma->0) =    -1436.36982890
 
 d Force = 0.4554855E+00[ 0.328E+00, 0.583E+00]  d Energy = 0.4552941E+00 0.191E-03
 d Force = 0.9057863E+01[ 0.694E+01, 0.112E+02]  d Ewald  = 0.9058597E+01-0.734E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.400337  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.001650 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5292: real time    0.6018
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36883.27 KBytes
  max/ min on nodes  :       4636.27       4586.91

    ORTHCH:  cpu time    0.2578: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3327: real time   15.6306


--------------------------------------- Iteration   1513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1067
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7077: real time    3.7081
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8343: real time    3.9060

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4818520E+00  (-0.6903231E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6941524 magnetization 

  free energy =  -0.143688215777E+04  energy without entropy=  -0.143678764453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1131
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.5879: real time    3.5883
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0068: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7713: real time    3.7991

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1017530E-01  (-0.1079885E-01)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6886900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0826  2.0826  1.7998  1.6376  1.6376  1.6356  1.2551  1.2551  1.1757  0.9733
  0.9733  0.7423  0.7423  0.7960  0.5809  0.5809  0.4396  0.4396  0.1911  0.4517
  0.4517  0.5707  0.5707  0.5759  0.3372  0.3372  0.4447  0.4447  0.4068  0.4068
  0.3165  0.3165  0.3341  0.3532  0.3887  0.3887

  free energy =  -0.143689233307E+04  energy without entropy=  -0.143679808216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0598
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4997: real time    3.5001
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6396: real time    3.6561

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4625442E-03  (-0.6007649E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6888298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.0607  2.0607  1.8098  1.6996  1.5068  1.5068  1.2958  1.2958  1.1752  1.0239
  1.0239  0.8727  0.7376  0.7376  0.5916  0.5916  0.4594  0.4594  0.6390  0.5399
  0.5399  0.5792  0.2170  0.2170  0.3706  0.3706  0.4489  0.4489  0.2962  0.4661
  0.3579  0.3579  0.3258  0.4059  0.3969  0.3969  0.3766

  free energy =  -0.143689279562E+04  energy without entropy=  -0.143679831535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1513(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0587
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.3107: real time    2.3109
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3771: real time    2.3977

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1724404E-04  (-0.6930371E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6888298 magnetization 

  free energy =  -0.143689281286E+04  energy without entropy=  -0.143679852001E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.16972-17046.27340-17120.54346   -10.57256  -336.21866  -202.77789
  Hartree  2524.84764  2738.38606  2595.07409   -68.11507  -307.94917  -152.44353
  E(xc)   -3990.86727 -3990.94060 -3991.63157     0.33337     1.51510     1.50252
  Local    2374.20354  2009.59794  2233.00323    81.47663   639.73148   349.82301
  n-local -2677.71928 -2677.71928 -2677.71928     0.00000     0.00000     0.00000
  augment  1410.02891  1410.02891  1410.02891     0.00000     0.00000     0.00000
  Kinetic 10507.56838 10500.51776 10498.13197     3.01389    -0.90531    -7.30021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.73930   -32.03409   -29.28760     6.13626    -3.82655   -11.19611
  in kB     -16.15305   -22.75568   -20.80468     4.35895    -2.71822    -7.95325
  external pressure =      -19.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -1.12 kB
  Total+kin.     6.373      -8.280      -1.442       7.380      -4.590      -9.558


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.89281286 eV

  energy  without entropy=    -1436.79852001  energy(sigma->0) =    -1436.86138191
 
 d Force = 0.4925245E+00[ 0.364E+00, 0.621E+00]  d Energy = 0.4924757E+00 0.488E-04
 d Force = 0.9739389E+01[ 0.761E+01, 0.119E+02]  d Ewald  = 0.9740047E+01-0.658E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9938
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.892813  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.494125 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5205: real time    0.5723
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36894.52 KBytes
  max/ min on nodes  :       4636.97       4586.34

    ORTHCH:  cpu time    0.2510: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5403: real time   15.7973


--------------------------------------- Iteration   1514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0582
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7149: real time    3.7153
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8403: real time    3.8626

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5112531E+00  (-0.6687430E-02)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6714152 magnetization 

  free energy =  -0.143740404870E+04  energy without entropy=  -0.143731323564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0672
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6032: real time    3.6035
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7338: real time    3.7660

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9825067E-02  (-0.1047607E-01)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6671666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0734  2.0734  1.8534  1.7065  1.5390  1.5390  1.3357  1.3357  1.3400  1.0724
  1.0724  0.8714  0.8714  0.7696  0.7696  0.6207  0.6207  0.5207  0.5207  0.6401
  0.1874  0.5488  0.4566  0.4566  0.4098  0.4098  0.2186  0.4342  0.4342  0.3155
  0.3155  0.3193  0.3193  0.3148  0.4532  0.3741  0.3741  0.4012  0.4335

  free energy =  -0.143741387377E+04  energy without entropy=  -0.143732321331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0587
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4428: real time    3.4432
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5713: real time    3.5965

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4245850E-03  (-0.5513791E-03)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6683695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0743  2.0743  1.8163  1.6157  1.6157  1.2848  1.2848  1.3370  1.0467  1.0467
  1.1521  0.7630  0.7630  0.5757  0.5757  0.5250  0.5250  0.4519  0.4519  0.5314
  0.5314  0.3987  0.3987  0.2760  0.2760  0.2550  0.2550  0.5116  0.3600  0.3600
  0.3948  0.3948  0.4160  0.4160  0.3736

  free energy =  -0.143741429835E+04  energy without entropy=  -0.143732348862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1514(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0681
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3683: real time    2.3686
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4301: real time    2.4639

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4564571E-04  (-0.6307872E-04)
 number of electron     895.9999865 magnetization 
 augmentation part      199.6683695 magnetization 

  free energy =  -0.143741434400E+04  energy without entropy=  -0.143732369442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5541: real time    0.5543
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0655: real time    0.0658
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.17485-17034.13479-17117.01166    -8.85166  -343.39362  -203.87049
  Hartree  2506.88430  2746.79620  2594.84536   -66.51790  -308.77969  -153.91887
  E(xc)   -3990.44040 -3990.29740 -3991.38254     0.60986     1.60451     1.51168
  Local    2416.78582  1987.87068  2229.14039    77.81113   646.70465   352.83414
  n-local -2677.10598 -2677.10598 -2677.10598     0.00000     0.00000     0.00000
  augment  1410.02800  1410.02800  1410.02800     0.00000     0.00000     0.00000
  Kinetic 10505.76014 10499.34810 10496.03438     3.09697    -0.56854    -7.19070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.89444   -33.12668   -31.08354     6.14840    -4.43269   -10.63425
  in kB     -17.68397   -23.53181   -22.08044     4.36757    -3.14880    -7.55412
  external pressure =      -21.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -2.30 kB
  Total+kin.     4.876      -9.202      -2.582       7.553      -5.019      -9.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.41434400 eV

  energy  without entropy=    -1437.32369442  energy(sigma->0) =    -1437.38412747
 
 d Force = 0.5214582E+00[ 0.391E+00, 0.652E+00]  d Energy = 0.5215311E+00-0.729E-04
 d Force = 0.1033420E+02[ 0.818E+01, 0.125E+02]  d Ewald  = 0.1033482E+02-0.613E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9934
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.414344  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.015657 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5310: real time    0.5982
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36883.69 KBytes
  max/ min on nodes  :       4636.12       4584.94

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5236: real time   15.7718


--------------------------------------- Iteration   1515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0658
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7483: real time    3.7489
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8764: real time    3.9052

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5312841E+00  (-0.6768016E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6502132 magnetization 

  free energy =  -0.143794558249E+04  energy without entropy=  -0.143786315087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0593
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6005: real time    3.6013
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7313: real time    3.7557

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9840803E-02  (-0.1045295E-01)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6462260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.1842  1.8747  1.8747  1.5870  1.5870  1.4904  1.3607  1.3607  1.1226  1.1226
  1.0106  0.7442  0.7442  0.5725  0.5725  0.6797  0.6165  0.6165  0.4969  0.4969
  0.5905  0.4116  0.4116  0.2704  0.2704  0.2339  0.4659  0.4659  0.4808  0.2980
  0.3590  0.3590  0.4121  0.4121  0.3852  0.3852  0.3646

  free energy =  -0.143795542330E+04  energy without entropy=  -0.143787339016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0606
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4997: real time    3.5000
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6281: real time    3.6543

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4527237E-03  (-0.5983437E-03)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6459777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.2078  1.8549  1.8549  1.8418  1.4502  1.4502  1.4103  1.4103  1.1447  1.1447
  0.9075  0.9075  0.5909  0.5909  0.1230  0.6955  0.6955  0.5912  0.5912  0.5406
  0.5406  0.6166  0.2270  0.4479  0.4479  0.4166  0.4166  0.4721  0.4721  0.3254
  0.3254  0.3183  0.3677  0.3677  0.4256  0.3929  0.3959  0.3959

  free energy =  -0.143795587602E+04  energy without entropy=  -0.143787357591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1515(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0609
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2606: real time    2.2610
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3227: real time    2.3496

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3455986E-04  (-0.6705922E-04)
 number of electron     895.9999774 magnetization 
 augmentation part      199.6459777 magnetization 

  free energy =  -0.143795591058E+04  energy without entropy=  -0.143787376329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1963: real time    0.1964
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.36541-17021.95050-17113.84885    -7.92738  -350.40187  -204.47304
  Hartree  2488.74367  2755.02822  2594.45277   -65.22241  -309.62607  -155.09609
  E(xc)   -3989.98855 -3989.64504 -3991.10226     0.88125     1.68781     1.50540
  Local    2459.66900  1966.26667  2225.67400    75.20371   653.57796   355.06298
  n-local -2676.30922 -2676.30922 -2676.30922     0.00000     0.00000     0.00000
  augment  1410.02251  1410.02251  1410.02251     0.00000     0.00000     0.00000
  Kinetic 10503.71429 10497.93011 10493.78763     3.21253    -0.14103    -7.04635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.14519   -34.28872   -32.95488     6.14770    -4.90321   -10.04711
  in kB     -19.28281   -24.35728   -23.40977     4.36707    -3.48303    -7.13704
  external pressure =      -22.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -3.55 kB
  Total+kin.     3.284     -10.151      -3.778       7.697      -5.356      -8.912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.95591058 eV

  energy  without entropy=    -1437.87376329  energy(sigma->0) =    -1437.92852815
 
 d Force = 0.5416631E+00[ 0.409E+00, 0.674E+00]  d Energy = 0.5415666E+00 0.965E-04
 d Force = 0.1084301E+02[ 0.868E+01, 0.130E+02]  d Ewald  = 0.1084361E+02-0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9932
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.955911  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.557223 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5308: real time    0.5865
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36882.14 KBytes
  max/ min on nodes  :       4636.27       4586.77

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4932: real time   15.7398


--------------------------------------- Iteration   1516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0576
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.7094: real time    3.7098
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8359: real time    3.8573

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5405136E+00  (-0.7697446E-02)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6281860 magnetization 

  free energy =  -0.143849638963E+04  energy without entropy=  -0.143842546235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0617
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5801: real time    3.5805
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7172: real time    3.7363

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1102995E-01  (-0.1159409E-01)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6242113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.1643  1.8394  1.8394  1.5620  1.5620  1.3065  1.3065  1.1427  1.1427  1.1461
  0.7826  0.7826  0.6433  0.6433  0.5876  0.5876  0.6779  0.1743  0.1968  0.4151
  0.4151  0.5604  0.5604  0.5018  0.5018  0.3806  0.3806  0.2917  0.4067  0.4067
  0.3645  0.3645  0.3452  0.3452  0.4246

  free energy =  -0.143850741958E+04  energy without entropy=  -0.143843663374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4708: real time    3.4712
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6081: real time    3.6267

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5418710E-03  (-0.6615784E-03)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6224387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1647  1.8523  1.8523  1.5657  1.5657  1.3219  1.3219  1.2872  1.1582  1.1582
  0.8248  0.8248  0.6904  0.5946  0.5946  0.6273  0.6273  0.4100  0.4100  0.2023
  0.2023  0.5590  0.5590  0.4996  0.4996  0.3760  0.3760  0.2902  0.3121  0.4378
  0.4378  0.4090  0.4090  0.3635  0.3635  0.3721

  free energy =  -0.143850796145E+04  energy without entropy=  -0.143843685570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1516(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0590
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3700: real time    2.3703
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4380: real time    2.4569

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3459914E-04  (-0.7481506E-04)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6224387 magnetization 

  free energy =  -0.143850799605E+04  energy without entropy=  -0.143843701489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5661: real time    0.5664
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0628: real time    0.0631
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.49793-17009.91234-17111.01968    -7.73481  -357.09757  -204.51073
  Hartree  2470.66483  2763.02963  2594.07586   -64.12235  -310.50177  -155.66755
  E(xc)   -3989.51970 -3988.98963 -3990.79391     1.14334     1.75973     1.48333
  Local    2502.37849  1945.00737  2222.41645    73.42529   660.19923   356.09963
  n-local -2675.31850 -2675.31850 -2675.31850     0.00000     0.00000     0.00000
  augment  1410.01102  1410.01102  1410.01102     0.00000     0.00000     0.00000
  Kinetic 10501.50398 10496.30172 10491.43943     3.35332     0.37470    -6.85545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.40928   -35.50222   -34.82080     6.06480    -5.26568    -9.45078
  in kB     -20.89112   -25.21929   -24.73524     4.30818    -3.74052    -6.71344
  external pressure =      -23.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -4.81 kB
  Total+kin.     1.661     -11.117      -4.975       7.761      -5.620      -8.563


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.50799605 eV

  energy  without entropy=    -1438.43701489  energy(sigma->0) =    -1438.48433566
 
 d Force = 0.5522044E+00[ 0.418E+00, 0.687E+00]  d Energy = 0.5520855E+00 0.119E-03
 d Force = 0.1126477E+02[ 0.909E+01, 0.134E+02]  d Ewald  = 0.1126539E+02-0.625E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9931
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.507996  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.109309 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5300: real time    0.5858
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36882.42 KBytes
  max/ min on nodes  :       4633.73       4585.08

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.5423: real time   15.7881


--------------------------------------- Iteration   1517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1217
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.7756: real time    3.7762
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9020: real time    3.9875

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5416151E+00  (-0.6683904E-02)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6024204 magnetization 

  free energy =  -0.143904957655E+04  energy without entropy=  -0.143898955905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0609
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6016: real time    3.6020
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7395: real time    3.7591

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1079631E-01  (-0.1142685E-01)
 number of electron     895.9999736 magnetization 
 augmentation part      199.5992969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.1560  1.9112  1.9112  1.7293  1.5243  1.3401  1.3401  1.1955  1.1955  1.1966
  0.9375  0.9375  0.8734  0.6515  0.6515  0.6736  0.6736  0.1208  0.5180  0.5180
  0.4112  0.4112  0.5352  0.5046  0.5046  0.4557  0.4557  0.3906  0.3906  0.2699
  0.2954  0.2954  0.3641  0.3641  0.4199  0.4199  0.3624  0.3800

  free energy =  -0.143906037286E+04  energy without entropy=  -0.143900040481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0597
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4855: real time    3.4858
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6230: real time    3.6403

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4885954E-03  (-0.6180733E-03)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6003540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1537  1.9637  1.9637  1.9077  1.4259  1.3710  1.3710  1.2253  1.2253  1.1113
  0.9505  0.9505  0.7942  0.7942  0.6691  0.6691  0.1189  0.7093  0.5318  0.5318
  0.6243  0.3903  0.3903  0.5043  0.5043  0.5202  0.3657  0.3657  0.2756  0.2973
  0.2973  0.4321  0.4321  0.3648  0.3648  0.4187  0.4187  0.3589  0.3764

  free energy =  -0.143906086146E+04  energy without entropy=  -0.143900077106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1517(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0595
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3186: real time    2.3188
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3886: real time    2.4062

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2209467E-04  (-0.6705309E-04)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6003540 magnetization 

  free energy =  -0.143906088355E+04  energy without entropy=  -0.143900089947E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.33468-16998.20533-17108.49187    -8.21103  -363.34832  -203.91660
  Hartree  2452.89170  2770.48196  2593.33055   -63.40703  -311.28700  -155.66497
  E(xc)   -3989.02485 -3988.32966 -3990.44811     1.40002     1.81624     1.45064
  Local    2544.42332  1924.56619  2219.65997    72.63792   666.32877   355.94288
  n-local -2674.19124 -2674.19124 -2674.19124     0.00000     0.00000     0.00000
  augment  1410.03353  1410.03353  1410.03353     0.00000     0.00000     0.00000
  Kinetic 10499.20611 10494.57854 10489.10786     3.51710     0.99021    -6.63195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.62758   -36.69749   -36.63079     5.93697    -5.50011    -8.82000
  in kB     -22.46691   -26.06837   -26.02098     4.21738    -3.90705    -6.26536
  external pressure =      -24.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -6.05 kB
  Total+kin.     0.049     -12.051      -6.136       7.773      -5.796      -8.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.06088355 eV

  energy  without entropy=    -1439.00089947  energy(sigma->0) =    -1439.04088886
 
 d Force = 0.5529487E+00[ 0.416E+00, 0.690E+00]  d Energy = 0.5528875E+00 0.612E-04
 d Force = 0.1160137E+02[ 0.941E+01, 0.138E+02]  d Ewald  = 0.1160205E+02-0.682E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9930
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.060884  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.662196 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5303: real time    0.6288
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36887.62 KBytes
  max/ min on nodes  :       4637.53       4586.48

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6062: real time   15.9047


--------------------------------------- Iteration   1518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0582
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.7682: real time    3.7689
       DOS:  cpu time    0.0020: real time    1.6426
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8958: real time    5.5591

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5338160E+00  (-0.5698648E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.5825080 magnetization 

  free energy =  -0.143959467743E+04  energy without entropy=  -0.143954302629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0667: real time    0.4003
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6135: real time    3.6142
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7742: real time    4.1087

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9654546E-02  (-0.1022857E-01)
 number of electron     895.9999933 magnetization 
 augmentation part      199.5757327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.2369  1.9418  1.9418  1.8599  1.5304  1.5304  1.1844  1.1844  1.0058  1.0058
  0.8809  0.8809  0.0494  0.6569  0.6569  0.6163  0.6163  0.6176  0.6176  0.5847
  0.5847  0.4350  0.4350  0.4693  0.4693  0.2970  0.2970  0.3951  0.3951  0.4597
  0.2955  0.3733  0.3733  0.3381  0.3381  0.3666

  free energy =  -0.143960433198E+04  energy without entropy=  -0.143955283693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0611
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4656: real time    3.4659
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6012: real time    3.6210

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4081746E-03  (-0.5605227E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.5769180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2509  2.0007  2.0007  1.8597  1.5860  1.5860  1.1664  1.1664  1.0856  1.0856
  0.7840  0.7840  0.0356  0.7315  0.7315  0.7489  0.7489  0.6512  0.5532  0.5532
  0.4376  0.4376  0.5519  0.2967  0.2967  0.3978  0.3978  0.4479  0.4479  0.4511
  0.4511  0.2953  0.3740  0.3740  0.3534  0.3534  0.3679

  free energy =  -0.143960474015E+04  energy without entropy=  -0.143955314412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1518(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0632
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2429: real time    2.2431
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3135: real time    2.3336

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2820746E-04  (-0.6209290E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.5769180 magnetization 

  free energy =  -0.143960476836E+04  energy without entropy=  -0.143955331587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.64861-16986.99512-17106.24120    -9.29825  -369.03689  -202.63671
  Hartree  2435.30827  2777.70263  2592.27841   -62.96886  -312.04313  -155.37986
  E(xc)   -3988.52877 -3987.68408 -3990.07142     1.64952     1.86198     1.40431
  Local    2585.78661  1904.85283  2217.44862    72.70199   671.95692   354.79484
  n-local -2672.91876 -2672.91876 -2672.91876     0.00000     0.00000     0.00000
  augment  1410.08615  1410.08615  1410.08615     0.00000     0.00000     0.00000
  Kinetic 10496.81812 10492.77864 10486.70646     3.69999     1.65313    -6.35671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.72846   -37.80918   -38.34321     5.78439    -5.60799    -8.17412
  in kB     -23.95929   -26.85806   -27.23741     4.10899    -3.98368    -5.80655
  external pressure =      -26.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -7.21 kB
  Total+kin.    -1.497     -12.909      -7.234       7.747      -5.883      -7.779


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.60476836 eV

  energy  without entropy=    -1439.55331587  energy(sigma->0) =    -1439.58761753
 
 d Force = 0.5439349E+00[ 0.405E+00, 0.683E+00]  d Energy = 0.5438848E+00 0.500E-04
 d Force = 0.1185256E+02[ 0.965E+01, 0.141E+02]  d Ewald  = 0.1185331E+02-0.753E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9932
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.604768  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.206081 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5285: real time    0.6036
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36895.08 KBytes
  max/ min on nodes  :       4633.45       4589.58

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5503: real time   17.7588


--------------------------------------- Iteration   1519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0680
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7657: real time    3.7662
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8932: real time    3.9237

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5154432E+00  (-0.5761786E-02)
 number of electron     896.0000243 magnetization 
 augmentation part      199.5594180 magnetization 

  free energy =  -0.144012018333E+04  energy without entropy=  -0.144007352815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0615
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6236: real time    3.6239
       DOS:  cpu time    0.0017: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7543: real time    3.7820

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9594843E-02  (-0.1019441E-01)
 number of electron     896.0000242 magnetization 
 augmentation part      199.5557384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2519  1.9937  1.9937  1.8543  1.6989  1.6989  1.3322  1.1112  1.1112  0.8857
  0.8857  0.9760  0.9490  0.9490  0.0404  0.6828  0.6828  0.6919  0.5551  0.5551
  0.4283  0.4283  0.4570  0.4570  0.5358  0.5085  0.5085  0.3037  0.3037  0.4517
  0.3969  0.3969  0.4030  0.4030  0.2784  0.3037  0.3561  0.3561  0.3702

  free energy =  -0.144012977817E+04  energy without entropy=  -0.144008277227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0600
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.5123: real time    3.5126
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6434: real time    3.6666

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4135172E-03  (-0.5482319E-03)
 number of electron     896.0000243 magnetization 
 augmentation part      199.5560244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  1.9267  1.9267  1.7900  1.6121  1.6121  1.3374  1.3374  1.3814  0.9132  0.9132
  0.0507  0.8453  0.8453  0.6746  0.6746  0.6109  0.6109  0.7164  0.6463  0.4936
  0.4936  0.5521  0.3871  0.3871  0.2717  0.3260  0.3260  0.3195  0.3740  0.3740
  0.4063  0.4063  0.4039  0.4039  0.3592

  free energy =  -0.144013019169E+04  energy without entropy=  -0.144008340459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1519(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0611
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    2.2739: real time    2.2741
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3434: real time    2.3613

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3920488E-04  (-0.6228252E-04)
 number of electron     896.0000243 magnetization 
 augmentation part      199.5560244 magnetization 

  free energy =  -0.144013023090E+04  energy without entropy=  -0.144008334953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5641: real time    0.5645
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.22827-16976.42377-17104.25557   -10.94423  -374.06185  -200.63523
  Hartree  2418.39592  2783.99110  2591.14419   -62.85654  -312.75455  -154.31118
  E(xc)   -3988.03672 -3987.05850 -3989.67136     1.88935     1.89297     1.35359
  Local    2625.80876  1886.72571  2215.54017    73.59306   676.97243   352.14851
  n-local -2671.61132 -2671.61132 -2671.61132     0.00000     0.00000     0.00000
  augment  1410.16204  1410.16204  1410.16204     0.00000     0.00000     0.00000
  Kinetic 10494.43139 10490.96664 10484.36537     3.91059     2.35610    -6.07312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.70968   -38.87956   -39.95796     5.59224    -5.59490    -7.51744
  in kB     -25.36666   -27.61842   -28.38446     3.97250    -3.97439    -5.34007
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -8.32 kB
  Total+kin.    -2.972     -13.724      -8.270       7.672      -5.882      -7.359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.13023090 eV

  energy  without entropy=    -1440.08334953  energy(sigma->0) =    -1440.11460377
 
 d Force = 0.5256521E+00[ 0.385E+00, 0.666E+00]  d Energy = 0.5254625E+00 0.190E-03
 d Force = 0.1202165E+02[ 0.980E+01, 0.142E+02]  d Ewald  = 0.1202251E+02-0.855E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.3905


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9934
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.130231  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.731543 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5304: real time    0.7310
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36885.09 KBytes
  max/ min on nodes  :       4631.91       4587.05

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5896: real time   17.9098


--------------------------------------- Iteration   1520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.7569: real time    3.7574
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8846: real time    3.9151

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4887423E+00  (-0.5989864E-02)
 number of electron     896.0000509 magnetization 
 augmentation part      199.5401358 magnetization 

  free energy =  -0.144061893401E+04  energy without entropy=  -0.144057235554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0680
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6446: real time    3.6449
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8078

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8950410E-02  (-0.9510679E-02)
 number of electron     896.0000508 magnetization 
 augmentation part      199.5328209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.0005  1.9344  1.6622  1.6622  1.7077  1.4904  1.3741  1.3741  0.9505  0.9505
  0.7865  0.7865  0.8738  0.8526  0.0571  0.7612  0.6153  0.6153  0.6691  0.5407
  0.5407  0.4432  0.4432  0.5288  0.4390  0.4390  0.2627  0.3210  0.3210  0.3661
  0.3661  0.3019  0.3802  0.3802  0.3564  0.4128  0.3878

  free energy =  -0.144062788442E+04  energy without entropy=  -0.144058132148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0726
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3775: real time    3.3778
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5148: real time    3.5454

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3912807E-03  (-0.5220998E-03)
 number of electron     896.0000509 magnetization 
 augmentation part      199.5350097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.0830  1.9239  1.7524  1.7524  1.5042  1.5042  1.3926  1.3926  1.0119  1.0119
  0.8479  0.8479  0.8541  0.8541  0.0907  0.7575  0.6262  0.6262  0.5479  0.5479
  0.6475  0.4443  0.4443  0.3644  0.3644  0.4694  0.4694  0.5093  0.2776  0.2776
  0.4063  0.4063  0.3298  0.3298  0.3247  0.4335  0.3868  0.3868

  free energy =  -0.144062827570E+04  energy without entropy=  -0.144058176180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1520(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.0817
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2743: real time    2.2746
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3340: real time    2.3836

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2460717E-04  (-0.6478732E-04)
 number of electron     896.0000509 magnetization 
 augmentation part      199.5350097 magnetization 

  free energy =  -0.144062830031E+04  energy without entropy=  -0.144058180686E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5528: real time    0.5530
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17372.88170-16966.60200-17102.53261   -13.10649  -378.33891  -197.89331
  Hartree  2402.03761  2789.65683  2590.32035   -62.90296  -313.33202  -152.78612
  E(xc)   -3987.56606 -3986.47354 -3989.26244     2.12248     1.90880     1.29646
  Local    2664.46688  1869.99130  2213.52389    75.10630   681.17075   348.33703
  n-local -2670.31497 -2670.31497 -2670.31497     0.00000     0.00000     0.00000
  augment  1410.23301  1410.23301  1410.23301     0.00000     0.00000     0.00000
  Kinetic 10492.06963 10489.20944 10482.11378     4.14138     3.06112    -5.77265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.58707   -39.93141   -41.55047     5.36072    -5.53026    -6.81859
  in kB     -26.70028   -28.36560   -29.51571     3.80803    -3.92846    -4.84364
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -9.40 kB
  Total+kin.    -4.385     -14.513      -9.297       7.546      -5.842      -6.898


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.62830031 eV

  energy  without entropy=    -1440.58180686  energy(sigma->0) =    -1440.61280249
 
 d Force = 0.4983880E+00[ 0.356E+00, 0.641E+00]  d Energy = 0.4980694E+00 0.319E-03
 d Force = 0.1210763E+02[ 0.987E+01, 0.143E+02]  d Ewald  = 0.1210857E+02-0.943E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9937
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.628300  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.229613 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5227: real time    0.5747
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36889.73 KBytes
  max/ min on nodes  :       4631.91       4585.36

    ORTHCH:  cpu time    0.2534: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4472: real time   15.7056


--------------------------------------- Iteration   1521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0599
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7845: real time    3.7848
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9105: real time    3.9346

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4539615E+00  (-0.5805812E-02)
 number of electron     896.0000648 magnetization 
 augmentation part      199.5199070 magnetization 

  free energy =  -0.144108223718E+04  energy without entropy=  -0.144103194682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7845: real time    3.8049

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8462394E-02  (-0.9019254E-02)
 number of electron     896.0000648 magnetization 
 augmentation part      199.5142065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.2003  1.9513  1.6844  1.6844  1.4797  1.4049  1.2094  1.2094  0.9781  0.9781
  0.8866  0.7724  0.1049  0.6216  0.6216  0.6857  0.6857  0.4966  0.4966  0.5424
  0.5424  0.2744  0.2992  0.2992  0.3721  0.3721  0.4477  0.4477  0.4635  0.3453
  0.3721  0.4093  0.4093  0.4067  0.4067

  free energy =  -0.144109069958E+04  energy without entropy=  -0.144104056645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4224: real time    3.4227
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5589: real time    3.5784

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3447350E-03  (-0.4811024E-03)
 number of electron     896.0000648 magnetization 
 augmentation part      199.5149018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.1631  2.1631  1.7142  1.7142  1.4283  1.2187  1.2187  1.2568  0.9579  0.9579
  0.9959  0.6714  0.6714  0.7747  0.7555  0.7555  0.1320  0.5027  0.5027  0.5012
  0.5012  0.5739  0.2975  0.2975  0.2740  0.3696  0.3696  0.4438  0.4438  0.4474
  0.4474  0.4260  0.4260  0.3782  0.3782  0.3497

  free energy =  -0.144109104431E+04  energy without entropy=  -0.144104091523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1521(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2628: real time    2.2629
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3235: real time    2.3508

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2650048E-04  (-0.5443603E-04)
 number of electron     896.0000648 magnetization 
 augmentation part      199.5149018 magnetization 

  free energy =  -0.144109107081E+04  energy without entropy=  -0.144104101830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.44240-16957.60587-17101.08057   -15.74823  -381.80125  -194.41289
  Hartree  2386.19821  2795.14422  2589.55183   -63.05982  -313.70374  -150.70115
  E(xc)   -3987.12240 -3985.92816 -3988.84629     2.34359     1.90668     1.23998
  Local    2701.69760  1854.31032  2211.75779    77.14164   684.45028   343.25238
  n-local -2669.08211 -2669.08211 -2669.08211     0.00000     0.00000     0.00000
  augment  1410.30206  1410.30206  1410.30206     0.00000     0.00000     0.00000
  Kinetic 10489.80971 10487.56235 10480.02208     4.40864     3.73184    -5.50532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.27081   -40.92867   -43.00670     5.08581    -5.41621    -6.12699
  in kB     -27.89634   -29.07402   -30.55016     3.61275    -3.84745    -4.35236
  external pressure =      -29.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =    -10.39 kB
  Total+kin.    -5.672     -15.251     -10.236       7.367      -5.763      -6.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.09107081 eV

  energy  without entropy=    -1441.04101830  energy(sigma->0) =    -1441.07438664
 
 d Force = 0.4628064E+00[ 0.319E+00, 0.607E+00]  d Energy = 0.4627705E+00 0.359E-04
 d Force = 0.1211162E+02[ 0.986E+01, 0.144E+02]  d Ewald  = 0.1211264E+02-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1764


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.091071  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.692383 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5236: real time    0.6127
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4631.20       4588.31

    ORTHCH:  cpu time    0.2589: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5022: real time   15.8366


--------------------------------------- Iteration   1522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0811
    SETDIJ:  cpu time    0.0246: real time    0.0326
     EDDAV:  cpu time    3.7506: real time    3.7509
       DOS:  cpu time    0.0021: real time    0.0121
    CHARGE:  cpu time    0.0563: real time    0.0987
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8729: real time    3.9785

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4101417E+00  (-0.6523397E-02)
 number of electron     896.0000608 magnetization 
 augmentation part      199.5010709 magnetization 

  free energy =  -0.144150118606E+04  energy without entropy=  -0.144144472338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.1223
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6155: real time    3.6159
       DOS:  cpu time    0.0019: real time    0.0116
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7422: real time    3.8420

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9492473E-02  (-0.1023336E-01)
 number of electron     896.0000608 magnetization 
 augmentation part      199.4965471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.1404  2.0018  1.7554  1.7554  1.4872  1.4872  1.4096  1.0994  1.0994  0.9856
  0.9856  0.8278  0.7360  0.7360  0.6042  0.6042  0.7007  0.7007  0.1570  0.4730
  0.4730  0.6039  0.5370  0.5370  0.4725  0.4725  0.3834  0.3834  0.3048  0.3048
  0.2739  0.4097  0.4097  0.4111  0.3879  0.3879  0.3546  0.3546

  free energy =  -0.144151067853E+04  energy without entropy=  -0.144145442598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0654
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4462: real time    3.4465
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5847: real time    3.6059

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4240005E-03  (-0.5879286E-03)
 number of electron     896.0000608 magnetization 
 augmentation part      199.4979356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  2.1176  1.9555  1.8160  1.8160  1.5298  1.4623  1.4623  1.1519  1.1519  1.0149
  1.0149  0.8224  0.7923  0.7923  0.6202  0.6202  0.1473  0.7005  0.7005  0.4567
  0.4567  0.2281  0.5668  0.5668  0.5315  0.5315  0.2851  0.2851  0.3863  0.3863
  0.4924  0.4089  0.4089  0.3268  0.3898  0.3898  0.3619  0.3824  0.3824

  free energy =  -0.144151110253E+04  energy without entropy=  -0.144145455348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1522(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3643: real time    2.3646
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4260: real time    2.4512

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1421048E-04  (-0.6739049E-04)
 number of electron     896.0000608 magnetization 
 augmentation part      199.4979356 magnetization 

  free energy =  -0.144151111674E+04  energy without entropy=  -0.144145469075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5579
    STRESS:  cpu time    0.2055: real time    0.2055
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.77248-16949.47325-17099.91715   -18.83947  -384.40044  -190.21626
  Hartree  2371.17382  2799.28853  2588.82740   -63.59108  -313.89874  -148.22180
  E(xc)   -3986.71254 -3985.43971 -3988.43572     2.55546     1.89447     1.19100
  Local    2737.04424  1840.87317  2210.18111    80.01401   686.84539   337.10139
  n-local -2667.96350 -2667.96350 -2667.96350     0.00000     0.00000     0.00000
  augment  1410.37002  1410.37002  1410.37002     0.00000     0.00000     0.00000
  Kinetic 10487.63880 10486.07230 10478.09730     4.67037     4.30952    -5.28333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.85311   -41.90393   -44.47201     4.80929    -5.24980    -5.42900
  in kB     -29.02034   -29.76680   -31.59106     3.41632    -3.72924    -3.85653
  external pressure =      -30.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -11.35 kB
  Total+kin.    -6.894     -15.960     -11.190       7.163      -5.640      -5.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.51111674 eV

  energy  without entropy=    -1441.45469075  energy(sigma->0) =    -1441.49230808
 
 d Force = 0.4200804E+00[ 0.275E+00, 0.565E+00]  d Energy = 0.4200459E+00 0.345E-04
 d Force = 0.1203322E+02[ 0.977E+01, 0.143E+02]  d Ewald  = 0.1203429E+02-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.511117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.112429 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5333: real time    0.6084
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4628.25       4586.20

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.6092: real time   16.0424


--------------------------------------- Iteration   1523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1250
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8213: real time    3.8217
       DOS:  cpu time    0.0022: real time    0.0066
    CHARGE:  cpu time    0.0583: real time    0.0620
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9466: real time    4.0443

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3607581E+00  (-0.7258332E-02)
 number of electron     896.0000423 magnetization 
 augmentation part      199.4866370 magnetization 

  free energy =  -0.144187186068E+04  energy without entropy=  -0.144180823812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0930
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6233: real time    3.6241
       DOS:  cpu time    0.0020: real time    0.0063
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7513: real time    3.8162

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1009819E-01  (-0.1087806E-01)
 number of electron     896.0000423 magnetization 
 augmentation part      199.4781913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.1396  1.7386  1.7386  1.8092  1.7661  1.1856  1.1856  1.1317  1.1317  1.0915
  0.8481  0.8481  0.8715  0.8715  0.6305  0.6305  0.5528  0.5528  0.4876  0.4876
  0.2295  0.5018  0.5018  0.2708  0.4449  0.4449  0.3919  0.3919  0.3208  0.3208
  0.3469  0.3469  0.3838  0.3838  0.3938  0.3938

  free energy =  -0.144188195886E+04  energy without entropy=  -0.144181792740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0935
    SETDIJ:  cpu time    0.0249: real time    0.0301
     EDDAV:  cpu time    3.4545: real time    3.4589
       DOS:  cpu time    0.0020: real time    0.0075
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5824: real time    3.6557

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4105454E-03  (-0.6392850E-03)
 number of electron     896.0000423 magnetization 
 augmentation part      199.4810107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1358  1.8666  1.8666  1.7069  1.7069  1.2304  1.2304  1.1605  1.1605  1.0435
  1.0435  0.8672  0.8672  0.7617  0.7617  0.5764  0.5764  0.4670  0.4670  0.5625
  0.5625  0.5197  0.2326  0.3203  0.3203  0.2592  0.4492  0.4492  0.3776  0.3776
  0.4274  0.4274  0.4328  0.3449  0.3546  0.3546  0.3914

  free energy =  -0.144188236941E+04  energy without entropy=  -0.144181846789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1523(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.3189: real time    2.3191
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3804: real time    2.4138

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1911344E-04  (-0.7199123E-04)
 number of electron     896.0000423 magnetization 
 augmentation part      199.4810107 magnetization 

  free energy =  -0.144188238852E+04  energy without entropy=  -0.144181844697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.2074: real time    0.2074
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17436.76418-16942.20778-17099.06700   -22.35469  -386.10450  -185.34810
  Hartree  2356.76490  2803.18440  2587.92884   -64.43830  -313.91672  -145.02372
  E(xc)   -3986.35585 -3985.01793 -3988.04392     2.75984     1.86752     1.15260
  Local    2770.58292  1828.52682  2209.04681    83.68190   688.30700   329.59230
  n-local -2666.97257 -2666.97257 -2666.97257     0.00000     0.00000     0.00000
  augment  1410.39941  1410.39941  1410.39941     0.00000     0.00000     0.00000
  Kinetic 10485.63534 10484.78275 10476.39214     4.90879     4.75775    -5.12373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.34150   -42.93636   -45.94777     4.55754    -5.08895    -4.75065
  in kB     -30.07763   -30.50020   -32.63938     3.23749    -3.61498    -3.37466
  external pressure =      -31.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -12.31 kB
  Total+kin.    -8.057     -16.698     -12.163       6.952      -5.515      -5.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.88238852 eV

  energy  without entropy=    -1441.81844697  energy(sigma->0) =    -1441.86107467
 
 d Force = 0.3712873E+00[ 0.226E+00, 0.517E+00]  d Energy = 0.3712718E+00 0.156E-04
 d Force = 0.1187517E+02[ 0.960E+01, 0.141E+02]  d Ewald  = 0.1187629E+02-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1318


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.882389  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.483701 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5316: real time    0.6034
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4624.73       4588.17

    ORTHCH:  cpu time    0.2628: real time    0.2629
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6118: real time   16.0643


--------------------------------------- Iteration   1524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0838
    SETDIJ:  cpu time    0.0251: real time    0.0348
     EDDAV:  cpu time    3.7430: real time    3.7433
       DOS:  cpu time    0.0022: real time    0.0119
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.9358

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3081056E+00  (-0.5524785E-02)
 number of electron     896.0000185 magnetization 
 augmentation part      199.4675525 magnetization 

  free energy =  -0.144219047505E+04  energy without entropy=  -0.144211905636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0612
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5913: real time    3.5915
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7206: real time    3.7491

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9187674E-02  (-0.9821003E-02)
 number of electron     896.0000185 magnetization 
 augmentation part      199.4641378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.0858  2.0858  1.7503  1.7503  1.7491  1.3488  1.3488  1.1639  1.1639  1.0244
  1.0244  0.9357  0.9357  0.7722  0.7722  0.7753  0.6133  0.6133  0.5492  0.5492
  0.4787  0.4787  0.5749  0.2552  0.2670  0.2670  0.3300  0.3300  0.3853  0.3853
  0.4279  0.4279  0.3314  0.4550  0.4049  0.4049  0.4168  0.4168  0.3871

  free energy =  -0.144219966273E+04  energy without entropy=  -0.144212875058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0912
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.5198: real time    3.5202
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6515: real time    3.7057

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3973352E-03  (-0.5446880E-03)
 number of electron     896.0000185 magnetization 
 augmentation part      199.4640310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.0277  2.0277  1.8663  1.7176  1.3294  1.3294  1.2729  1.1556  1.1556  0.8475
  0.8475  0.7270  0.7270  0.5619  0.5619  0.6754  0.6754  0.6300  0.6300  0.2139
  0.3848  0.3848  0.5115  0.5115  0.4367  0.4367  0.2788  0.3011  0.3359  0.3359
  0.4416  0.4012  0.4012  0.3835  0.3453

  free energy =  -0.144220006006E+04  energy without entropy=  -0.144212930955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1524(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0648: real time    0.0913
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2213: real time    2.2215
       DOS:  cpu time    0.0017: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3126: real time    2.3403

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2721976E-04  (-0.5500945E-04)
 number of electron     896.0000185 magnetization 
 augmentation part      199.4640310 magnetization 

  free energy =  -0.144220008728E+04  energy without entropy=  -0.144212927257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5577: real time    0.5581
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17455.34062-16935.77831-17098.56121   -26.27078  -386.89936  -179.87008
  Hartree  2343.43252  2806.25415  2586.89136   -65.41688  -313.67739  -141.37630
  E(xc)   -3986.05683 -3984.66680 -3987.67624     2.95417     1.82944     1.12234
  Local    2801.79464  1817.89570  2208.41552    87.92713   688.74930   321.03225
  n-local -2666.06265 -2666.06265 -2666.06265     0.00000     0.00000     0.00000
  augment  1410.39281  1410.39281  1410.39281     0.00000     0.00000     0.00000
  Kinetic 10483.79457 10483.65733 10474.84516     5.10629     5.03744    -5.01203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.67704   -43.93924   -47.38674     4.29993    -4.96058    -4.10381
  in kB     -31.02634   -31.21260   -33.66156     3.05449    -3.52379    -2.91518
  external pressure =      -31.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -13.21 kB
  Total+kin.    -9.115     -17.401     -13.123       6.710      -5.404      -4.987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.20008728 eV

  energy  without entropy=    -1442.12927257  energy(sigma->0) =    -1442.17648238
 
 d Force = 0.3179576E+00[ 0.172E+00, 0.464E+00]  d Energy = 0.3176988E+00 0.259E-03
 d Force = 0.1164015E+02[ 0.936E+01, 0.139E+02]  d Ewald  = 0.1164130E+02-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.200087  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.801400 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5327: real time    0.6228
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4622.34       4590.28

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5089: real time   15.8782


--------------------------------------- Iteration   1525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.8423: real time    3.8428
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    3.9690: real time    4.0038

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2503776E+00  (-0.6455181E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.4528476 magnetization 

  free energy =  -0.144245043767E+04  energy without entropy=  -0.144237494172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0622
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6048: real time    3.6051
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7335: real time    3.7624

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9662771E-02  (-0.1031928E-01)
 number of electron     896.0000042 magnetization 
 augmentation part      199.4532495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1104  1.9999  1.9999  1.8224  1.4961  1.3074  1.3074  1.1429  1.1429  0.7952
  0.7952  0.8378  0.8378  0.8447  0.8447  0.5623  0.5623  0.6712  0.5261  0.5261
  0.5652  0.5652  0.3927  0.3927  0.4688  0.4688  0.2535  0.2675  0.4193  0.4193
  0.3357  0.3357  0.3248  0.3628  0.3628  0.3771  0.3771

  free energy =  -0.144246010044E+04  energy without entropy=  -0.144238442064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4677: real time    3.4681
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6114: real time    3.6317

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4476733E-03  (-0.5691704E-03)
 number of electron     896.0000042 magnetization 
 augmentation part      199.4507551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.0467  2.0467  2.1137  1.7061  1.7061  1.2999  1.2999  1.1410  1.1410  0.7920
  0.7920  0.9046  0.9046  0.8578  0.8578  0.5926  0.5926  0.6256  0.6256  0.6892
  0.6738  0.4072  0.4072  0.5372  0.4579  0.4579  0.2431  0.2922  0.2922  0.3276
  0.3276  0.4427  0.3874  0.3874  0.3195  0.3835  0.3835  0.3675

  free energy =  -0.144246054811E+04  energy without entropy=  -0.144238484660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1525(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0615
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2538: real time    2.2539
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3256: real time    2.3437

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.2762976E-04  (-0.6302455E-04)
 number of electron     896.0000042 magnetization 
 augmentation part      199.4507551 magnetization 

  free energy =  -0.144246052048E+04  energy without entropy=  -0.144238477940E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0395: real time    0.0400
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17472.45451-16930.12525-17098.43369   -30.56301  -386.78563  -173.86118
  Hartree  2331.01157  2808.52471  2586.47393   -66.81621  -313.50484  -137.42658
  E(xc)   -3985.79129 -3984.36637 -3987.30873     3.14166     1.78327     1.10310
  Local    2830.87224  1808.97461  2207.63154    93.06861   688.57690   311.62314
  n-local -2665.27864 -2665.27864 -2665.27864     0.00000     0.00000     0.00000
  augment  1410.41491  1410.41491  1410.41491     0.00000     0.00000     0.00000
  Kinetic 10482.17680 10482.75530 10473.50009     5.24702     5.10390    -4.93586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.68040   -44.73222   -48.63206     4.07807    -4.82641    -3.49738
  in kB     -31.73909   -31.77590   -34.54618     2.89689    -3.42848    -2.48439
  external pressure =      -32.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -13.95 kB
  Total+kin.    -9.940     -17.941     -13.958       6.468      -5.282      -4.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.46052048 eV

  energy  without entropy=    -1442.38477940  energy(sigma->0) =    -1442.43527345
 
 d Force = 0.2610620E+00[ 0.115E+00, 0.407E+00]  d Energy = 0.2604332E+00 0.629E-03
 d Force = 0.1133220E+02[ 0.904E+01, 0.136E+02]  d Ewald  = 0.1133336E+02-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.460520  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.061833 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5286: real time    0.5910
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4625.16       4592.11

    ORTHCH:  cpu time    0.2506: real time    0.2507
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6022: real time   15.8637


--------------------------------------- Iteration   1526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0636
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7767: real time    3.7773
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9063: real time    3.9331

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1900495E+00  (-0.7074488E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.4449050 magnetization 

  free energy =  -0.144265059762E+04  energy without entropy=  -0.144257278400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0642
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6204: real time    3.6214
       DOS:  cpu time    0.0020: real time    0.0048
    CHARGE:  cpu time    0.0587: real time    0.0623
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7462: real time    3.7862

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1008860E-01  (-0.1071340E-01)
 number of electron     896.0000066 magnetization 
 augmentation part      199.4440146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2164  2.0891  2.0891  1.6400  1.6400  1.3246  1.3246  1.1249  0.9460  0.9460
  0.9583  0.7566  0.7566  0.8047  0.8047  0.6198  0.6198  0.6178  0.4498  0.4498
  0.4998  0.4998  0.4259  0.4259  0.3425  0.3425  0.4749  0.4749  0.2693  0.3178
  0.3178  0.3920  0.3920  0.3364  0.3511

  free energy =  -0.144266068622E+04  energy without entropy=  -0.144258301850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1039: real time    0.1296
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.4588: real time    3.4596
       DOS:  cpu time    0.0020: real time    0.0057
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6542: real time    3.6845

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4353348E-03  (-0.5943966E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.4434013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.1397  2.1397  2.0221  1.7074  1.7074  1.3459  1.3459  1.1771  1.0281  1.0281
  0.9720  0.8191  0.8191  0.7583  0.7583  0.6506  0.6506  0.6441  0.4798  0.4798
  0.3790  0.3790  0.4408  0.4408  0.4544  0.4544  0.2743  0.2931  0.3263  0.3263
  0.4570  0.4570  0.3747  0.3747  0.3893  0.3893

  free energy =  -0.144266112155E+04  energy without entropy=  -0.144258344161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1526(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0925
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4266: real time    2.4277
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4861: real time    2.5473

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5275266E-05  (-0.7508980E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.4434013 magnetization 

  free energy =  -0.144266112683E+04  energy without entropy=  -0.144258335820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5639: real time    0.5639
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17488.08622-16925.16816-17098.71553   -35.20341  -385.77938  -167.41661
  Hartree  2319.51466  2809.92025  2585.89165   -68.20665  -312.82022  -133.37135
  E(xc)   -3985.54953 -3984.12155 -3986.93757     3.32253     1.72998     1.09285
  Local    2857.76815  1801.71376  2207.50505    98.64180   687.19065   301.63446
  n-local -2664.58924 -2664.58924 -2664.58924     0.00000     0.00000     0.00000
  augment  1410.49769  1410.49769  1410.49769     0.00000     0.00000     0.00000
  Kinetic 10480.79448 10482.13692 10472.31401     5.30586     4.94213    -4.85473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.28149   -45.24181   -49.66541     3.86012    -4.73683    -2.91538
  in kB     -32.16608   -32.13789   -35.28023     2.74207    -3.36485    -2.07097
  external pressure =      -33.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -14.47 kB
  Total+kin.   -10.481     -18.264     -14.659       6.202      -5.183      -4.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.66112683 eV

  energy  without entropy=    -1442.58335820  energy(sigma->0) =    -1442.63520395
 
 d Force = 0.2012915E+00[ 0.553E-01, 0.347E+00]  d Energy = 0.2006063E+00 0.685E-03
 d Force = 0.1095547E+02[ 0.866E+01, 0.133E+02]  d Ewald  = 0.1095663E+02-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.661127  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.262439 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5302: real time    0.6127
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4629.09       4590.70

    ORTHCH:  cpu time    0.2545: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.7455: real time   16.0562


--------------------------------------- Iteration   1527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0814
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7018: real time    3.7022
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8305: real time    3.8759

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1298095E+00  (-0.5673317E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.4441530 magnetization 

  free energy =  -0.144279093104E+04  energy without entropy=  -0.144271431315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0626
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.5481: real time    3.5486
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6783: real time    3.7050

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9415365E-02  (-0.1020282E-01)
 number of electron     896.0000150 magnetization 
 augmentation part      199.4374357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.1075  2.0869  2.0185  2.0185  1.5033  1.5033  1.3244  1.3244  1.0752  1.0752
  0.8047  0.8047  0.9543  0.9543  0.7367  0.7367  0.6838  0.6838  0.5109  0.5109
  0.4565  0.4565  0.5276  0.5276  0.4564  0.4564  0.4131  0.4131  0.3744  0.3744
  0.2830  0.2830  0.3353  0.3353  0.4348  0.3588  0.3931  0.3939

  free energy =  -0.144280034641E+04  energy without entropy=  -0.144272374015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4483: real time    3.4488
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6099

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3915165E-03  (-0.6112652E-03)
 number of electron     896.0000150 magnetization 
 augmentation part      199.4377512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.1559  2.0246  2.0246  2.0570  1.4746  1.4746  1.3489  1.3489  1.0943  1.0943
  0.8260  0.8260  0.9506  0.9506  0.7556  0.7556  0.5665  0.5665  0.6725  0.6725
  0.4989  0.4989  0.3650  0.3650  0.4179  0.4179  0.4636  0.4636  0.2842  0.2842
  0.3293  0.3293  0.4837  0.3836  0.3836  0.4430  0.4348  0.3836  0.3898

  free energy =  -0.144280073792E+04  energy without entropy=  -0.144272421551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1527(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0625
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3163: real time    2.3166
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3785: real time    2.4074

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4239790E-04  (-0.7130577E-04)
 number of electron     896.0000150 magnetization 
 augmentation part      199.4377512 magnetization 

  free energy =  -0.144280078032E+04  energy without entropy=  -0.144272420645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5643: real time    0.5647
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0638: real time    0.0641
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17502.24271-16920.81063-17099.43465   -40.15821  -383.90526  -160.64660
  Hartree  2309.04087  2810.91306  2585.19725   -70.15991  -312.16776  -129.16562
  E(xc)   -3985.36098 -3983.94511 -3986.58701     3.48982     1.66832     1.08732
  Local    2882.28075  1795.59266  2208.02462   105.21151   685.15763   291.07126
  n-local -2663.92845 -2663.92845 -2663.92845     0.00000     0.00000     0.00000
  augment  1410.59320  1410.59320  1410.59320     0.00000     0.00000     0.00000
  Kinetic 10479.61812 10481.66717 10471.22879     5.28580     4.57604    -4.74134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.63067   -45.54957   -50.53772     3.66900    -4.67103    -2.39499
  in kB     -32.41412   -32.35651   -35.89988     2.60630    -3.31810    -1.70130
  external pressure =      -33.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -14.84 kB
  Total+kin.   -10.843     -18.428     -15.263       5.929      -5.094      -3.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.80078032 eV

  energy  without entropy=    -1442.72420645  energy(sigma->0) =    -1442.77525570
 
 d Force = 0.1399172E+00[-0.569E-02, 0.286E+00]  d Energy = 0.1396535E+00 0.264E-03
 d Force = 0.1051686E+02[ 0.821E+01, 0.128E+02]  d Ewald  = 0.1051802E+02-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.800780  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.402093 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5181: real time    0.5753
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4629.94       4587.61

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3987: real time   15.6550


--------------------------------------- Iteration   1528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0649
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7936: real time    3.7939
       DOS:  cpu time    0.0019: real time    0.0035
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9197: real time    3.9490

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6806420E-01  (-0.5977592E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4350339 magnetization 

  free energy =  -0.144286880213E+04  energy without entropy=  -0.144279615737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0721
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5410: real time    3.5414
       DOS:  cpu time    0.0019: real time    0.0063
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6825: real time    3.7109

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.9824873E-02  (-0.1073142E-01)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4317677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.2117  1.9171  1.9171  1.9573  1.9573  1.4444  1.2954  1.1709  1.0111  1.0111
  0.9071  0.9071  0.7201  0.7201  0.7730  0.7730  0.6193  0.6193  0.4758  0.4758
  0.4511  0.4511  0.3495  0.3495  0.4910  0.4910  0.3133  0.3133  0.3002  0.4065
  0.4065  0.4346  0.4346  0.3567  0.3961  0.3747

  free energy =  -0.144287862700E+04  energy without entropy=  -0.144280595316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0615
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5920: real time    3.5923
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7189: real time    3.7489

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4488982E-03  (-0.6450998E-03)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4325810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8119
  2.1650  1.9642  1.9642  1.9566  1.9566  1.4555  1.2701  1.2701  1.1298  1.1298
  0.7116  0.7116  0.8551  0.8551  0.7977  0.7977  0.6751  0.6751  0.4641  0.4641
  0.4143  0.4143  0.3680  0.3680  0.2987  0.2987  0.4998  0.4998  0.3470  0.3470
  0.4298  0.4298  0.3534  0.3778  0.4539  0.4539  0.4184

  free energy =  -0.144287907590E+04  energy without entropy=  -0.144280640241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1528(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0606
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.4369: real time    2.4372
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.5054: real time    2.5256

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.9424359E-05  (-0.7850637E-04)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4325810 magnetization 

  free energy =  -0.144287908532E+04  energy without entropy=  -0.144280645121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17514.95004-16916.94596-17100.61366   -45.38802  -381.19617  -153.67239
  Hartree  2299.93752  2811.15187  2584.59337   -72.13334  -311.41725  -124.45174
  E(xc)   -3985.23958 -3983.85077 -3986.27100     3.64644     1.60372     1.08770
  Local    2904.12647  1790.87855  2209.08770   112.24761   682.38631   279.68749
  n-local -2663.27078 -2663.27078 -2663.27078     0.00000     0.00000     0.00000
  augment  1410.66003  1410.66003  1410.66003     0.00000     0.00000     0.00000
  Kinetic 10478.67722 10481.32660 10470.19968     5.15602     4.01127    -4.57392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.69064   -45.68194   -51.24613     3.52871    -4.61211    -1.92287
  in kB     -32.45672   -32.45054   -36.40311     2.50664    -3.27625    -1.36593
  external pressure =      -33.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -15.07 kB
  Total+kin.   -10.999     -18.450     -15.769       5.667      -5.003      -3.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.87908532 eV

  energy  without entropy=    -1442.80645121  energy(sigma->0) =    -1442.85487395
 
 d Force = 0.7856334E-01[-0.660E-01, 0.223E+00]  d Energy = 0.7830500E-01 0.258E-03
 d Force = 0.1002067E+02[ 0.771E+01, 0.123E+02]  d Ewald  = 0.1002182E+02-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.879085  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.480398 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5247: real time    0.5960
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4630.08       4588.03

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.7738: real time   16.0628


--------------------------------------- Iteration   1529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0709
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7993: real time    3.7996
       DOS:  cpu time    0.0019: real time    0.0046
    CHARGE:  cpu time    0.0583: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9248: real time    3.9662

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6194572E-02  (-0.7887961E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.4322276 magnetization 

  free energy =  -0.144288527047E+04  energy without entropy=  -0.144281892370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.0775
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5907: real time    3.5911
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7171: real time    3.7621

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1139047E-01  (-0.1214025E-01)
 number of electron     896.0000199 magnetization 
 augmentation part      199.4275042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.1260  2.1260  1.9698  1.9698  1.9808  1.4944  1.3646  1.3646  1.2025  1.2025
  0.9103  0.9103  0.7179  0.7179  0.7676  0.7676  0.7637  0.7637  0.5521  0.5521
  0.4283  0.4283  0.5178  0.5178  0.3577  0.3577  0.4368  0.4368  0.4504  0.4504
  0.4554  0.3043  0.3043  0.4219  0.3613  0.3613  0.3698  0.3453  0.3453

  free energy =  -0.144289666094E+04  energy without entropy=  -0.144283058522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0708
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5536: real time    3.5540
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6839: real time    3.7202

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4971874E-03  (-0.6757351E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.4280463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  2.2225  2.0698  1.8556  1.8556  1.6358  1.6358  1.2072  1.2072  1.1306  1.1306
  0.9399  0.8129  0.8129  0.7068  0.7068  0.7747  0.5853  0.5853  0.4600  0.4600
  0.4454  0.4454  0.3843  0.3843  0.2825  0.3224  0.3224  0.3265  0.4727  0.4541
  0.4541  0.4087  0.4087  0.3893  0.3893

  free energy =  -0.144289715813E+04  energy without entropy=  -0.144283093903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1529(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0609
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3568: real time    2.3570
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4193: real time    2.4461

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5134650E-04  (-0.8785595E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.4280463 magnetization 

  free energy =  -0.144289720948E+04  energy without entropy=  -0.144283114519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5534: real time    0.5536
    STRESS:  cpu time    0.1981: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17526.24961-16913.46506-17102.26746   -50.84639  -377.69100  -146.61923
  Hartree  2291.92448  2810.85977  2583.64896   -74.39789  -310.45826  -119.76906
  E(xc)   -3985.17974 -3983.84178 -3985.99331     3.79223     1.53226     1.09418
  Local    2923.48706  1787.09541  2210.97233   119.95088   678.69745   268.14230
  n-local -2662.68961 -2662.68961 -2662.68961     0.00000     0.00000     0.00000
  augment  1410.67857  1410.67857  1410.67857     0.00000     0.00000     0.00000
  Kinetic 10478.03511 10481.16210 10469.32913     4.92856     3.30950    -4.34994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.62522   -45.83207   -51.95286     3.42739    -4.61005    -1.50175
  in kB     -32.41025   -32.55719   -36.90514     2.43468    -3.27479    -1.06678
  external pressure =      -33.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -15.27 kB
  Total+kin.   -11.063     -18.464     -16.296       5.408      -4.947      -2.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.89720948 eV

  energy  without entropy=    -1442.83114519  energy(sigma->0) =    -1442.87518805
 
 d Force = 0.1854181E-01[-0.125E+00, 0.162E+00]  d Energy = 0.1812415E-01 0.418E-03
 d Force = 0.9471181E+01[ 0.715E+01, 0.118E+02]  d Ewald  = 0.9472335E+01-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0147

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.897209  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.498522 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5325: real time    0.6765
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4629.09       4588.03

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6892: real time   16.0617


--------------------------------------- Iteration   1530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0581
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7973: real time    3.7978
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9247: real time    3.9459

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5288563E-01  (-0.9280006E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.4271664 magnetization 

  free energy =  -0.144284427250E+04  energy without entropy=  -0.144278671587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0605
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5530: real time    3.5533
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6823: real time    3.7084

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1220592E-01  (-0.1289195E-01)
 number of electron     896.0000152 magnetization 
 augmentation part      199.4257841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  2.2630  2.0988  1.7746  1.7746  1.8121  1.8121  1.4045  1.4045  1.0576  1.0576
  0.8324  0.8324  0.9034  0.8295  0.8295  0.6721  0.6721  0.6622  0.5297  0.5297
  0.3937  0.3937  0.4312  0.4312  0.5117  0.5117  0.3341  0.3341  0.2806  0.4618
  0.4092  0.4092  0.3294  0.3449  0.3752  0.4036  0.4289

  free energy =  -0.144285647842E+04  energy without entropy=  -0.144279899308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0649
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5305: real time    3.5308
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6684: real time    3.6915

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5478524E-03  (-0.7411131E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.4262497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8278
  2.2725  2.1529  1.8244  1.8244  1.8035  1.8035  1.4053  1.4053  0.9906  0.9906
  0.9798  0.9798  0.8697  0.8697  0.8706  0.7284  0.7284  0.6733  0.5344  0.5344
  0.4604  0.4604  0.3930  0.3930  0.5222  0.2871  0.3211  0.3211  0.3705  0.3705
  0.4525  0.4525  0.4486  0.4246  0.4246  0.3504  0.3861  0.3765

  free energy =  -0.144285702627E+04  energy without entropy=  -0.144279948915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1530(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.0899
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4284: real time    2.4287
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5209: real time    2.5464

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4969639E-05  (-0.9103416E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.4262497 magnetization 

  free energy =  -0.144285703124E+04  energy without entropy=  -0.144279943901E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5552: real time    0.5556
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0421: real time    0.0423
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17536.19034-16910.26031-17104.40251   -56.47951  -373.43236  -139.61590
  Hartree  2284.68210  2810.11593  2582.90243   -76.96450  -309.01067  -115.48644
  E(xc)   -3985.16989 -3983.90510 -3985.74087     3.91793     1.45400     1.10632
  Local    2940.81737  1784.26999  2213.31213   128.25584   673.81889   256.95406
  n-local -2662.19683 -2662.19683 -2662.19683     0.00000     0.00000     0.00000
  augment  1410.70522  1410.70522  1410.70522     0.00000     0.00000     0.00000
  Kinetic 10477.72014 10481.19066 10468.62999     4.61617     2.51173    -4.08314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.26371   -45.71191   -52.42192     3.34594    -4.65841    -1.12510
  in kB     -32.15345   -32.47183   -37.23834     2.37681    -3.30914    -0.79922
  external pressure =      -33.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -15.29 kB
  Total+kin.   -10.914     -18.267     -16.676       5.141      -4.921      -2.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.85703124 eV

  energy  without entropy=    -1442.79943901  energy(sigma->0) =    -1442.83783383
 
 d Force =-0.3959505E-01[-0.182E+00, 0.103E+00]  d Energy =-0.4017823E-01 0.583E-03
 d Force = 0.8869748E+01[ 0.654E+01, 0.112E+02]  d Ewald  = 0.8870910E+01-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.857031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.458344 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5288: real time    0.5900
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4627.97       4588.59

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7287: real time   15.9520


--------------------------------------- Iteration   1531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8153: real time    3.8157
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9429: real time    3.9663

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1084922E+00  (-0.9258551E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4309521 magnetization 

  free energy =  -0.144274853412E+04  energy without entropy=  -0.144270046083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0653
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5747: real time    3.5751
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7087: real time    3.7349

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1206856E-01  (-0.1276479E-01)
 number of electron     896.0000144 magnetization 
 augmentation part      199.4266209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.2434  2.2434  2.0006  2.0006  1.6000  1.5378  1.1968  1.1968  1.0230  1.0230
  0.8357  0.8357  0.8577  0.8577  0.5400  0.5400  0.5287  0.5287  0.6128  0.6128
  0.4607  0.4607  0.4682  0.4682  0.4737  0.4737  0.3091  0.3091  0.2967  0.3439
  0.3439  0.3608  0.3608  0.4029  0.4029

  free energy =  -0.144276060268E+04  energy without entropy=  -0.144271267191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0669
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.5496: real time    3.5501
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6842: real time    3.7099

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5382185E-03  (-0.7475221E-03)
 number of electron     896.0000144 magnetization 
 augmentation part      199.4279677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8187
  2.2316  2.2316  2.0148  2.0148  1.6128  1.6128  1.2714  1.2714  0.9908  0.9908
  0.8490  0.8490  0.8615  0.8615  0.5767  0.5767  0.5328  0.5328  0.6266  0.6266
  0.4315  0.4315  0.5423  0.4625  0.4625  0.2915  0.2915  0.4563  0.3251  0.3353
  0.3353  0.4387  0.3607  0.4058  0.3830  0.3830

  free energy =  -0.144276114090E+04  energy without entropy=  -0.144271313912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1531(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0642
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4865: real time    2.4867
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5492: real time    2.5789

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.4372736E-04  (-0.8742725E-04)
 number of electron     896.0000144 magnetization 
 augmentation part      199.4279677 magnetization 

  free energy =  -0.144276118463E+04  energy without entropy=  -0.144271337530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5601: real time    0.5652
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17544.82528-16907.23565-17107.01428   -62.22495  -368.46192  -132.79241
  Hartree  2278.53429  2808.75780  2582.40696   -79.70058  -307.48052  -111.11314
  E(xc)   -3985.21472 -3984.03824 -3985.51917     4.02701     1.36845     1.12097
  Local    2955.84689  1782.45720  2216.07105   136.96676   668.20660   245.72023
  n-local -2661.80818 -2661.80818 -2661.80818     0.00000     0.00000     0.00000
  augment  1410.74648  1410.74648  1410.74648     0.00000     0.00000     0.00000
  Kinetic 10477.79143 10481.36067 10468.10574     4.19880     1.68075    -3.74232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.56057   -45.39139   -52.64289     3.26704    -4.68664    -0.80666
  in kB     -31.65396   -32.24414   -37.39531     2.32077    -3.32919    -0.57302
  external pressure =      -33.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -15.11 kB
  Total+kin.   -10.516     -17.906     -16.905       4.856      -4.878      -2.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.76118463 eV

  energy  without entropy=    -1442.71337530  energy(sigma->0) =    -1442.74524818
 
 d Force =-0.9525239E-01[-0.236E+00, 0.457E-01]  d Energy =-0.9584662E-01 0.594E-03
 d Force = 0.8220918E+01[ 0.589E+01, 0.106E+02]  d Ewald  = 0.8222098E+01-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1369


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.761185  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.362497 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5260: real time    0.6890
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4627.97       4587.75

    ORTHCH:  cpu time    0.2505: real time    0.2506
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.8124: real time   16.2088


--------------------------------------- Iteration   1532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0589
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7846: real time    3.7850
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9142: real time    3.9358

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1590933E+00  (-0.6245267E-02)
 number of electron     896.0000183 magnetization 
 augmentation part      199.4350893 magnetization 

  free energy =  -0.144260204758E+04  energy without entropy=  -0.144256346968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0623
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5844: real time    3.5847
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7246: real time    3.7436

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9664916E-02  (-0.1035915E-01)
 number of electron     896.0000183 magnetization 
 augmentation part      199.4311528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.2906  2.1840  2.0329  2.0329  1.6018  1.6018  1.3659  1.3659  0.9343  0.9343
  0.8661  0.8661  0.8866  0.8866  0.6862  0.6862  0.6349  0.6349  0.4819  0.4819
  0.4845  0.4845  0.4926  0.4926  0.5491  0.5237  0.3022  0.3022  0.4227  0.4227
  0.3731  0.3731  0.3163  0.3296  0.3463  0.4089  0.3983  0.3882

  free energy =  -0.144261171249E+04  energy without entropy=  -0.144257319719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0615
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.4573: real time    3.4579
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5901: real time    3.6141

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4428125E-03  (-0.5829626E-03)
 number of electron     896.0000183 magnetization 
 augmentation part      199.4314870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.2388  2.1948  2.0273  2.0273  1.7203  1.7203  1.3409  1.3409  0.9251  0.9251
  0.8775  0.8775  0.9114  0.9114  0.6898  0.6898  0.6359  0.6359  0.4893  0.4893
  0.5575  0.5575  0.4722  0.4722  0.5495  0.5016  0.2982  0.2982  0.3708  0.3708
  0.4423  0.4091  0.4091  0.3462  0.3462  0.3423  0.4083  0.3812  0.3953

  free energy =  -0.144261215530E+04  energy without entropy=  -0.144257340852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1532(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0685
    SETDIJ:  cpu time    0.0241: real time    0.0245
     EDDAV:  cpu time    2.2362: real time    2.2370
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3132: real time    2.3324

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3986968E-04  (-0.6248925E-04)
 number of electron     896.0000183 magnetization 
 augmentation part      199.4314870 magnetization 

  free energy =  -0.144261219517E+04  energy without entropy=  -0.144257356276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5700: real time    0.5702
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17552.20601-16904.30961-17110.08414   -68.01389  -362.82035  -126.27561
  Hartree  2273.48187  2807.23069  2581.51388   -82.57875  -305.69511  -107.14847
  E(xc)   -3985.32600 -3984.25154 -3985.34383     4.11401     1.27327     1.13374
  Local    2968.59999  1781.16961  2219.89034   145.98352   661.66098   235.06577
  n-local -2661.56862 -2661.56862 -2661.56862     0.00000     0.00000     0.00000
  augment  1410.78601  1410.78601  1410.78601     0.00000     0.00000     0.00000
  Kinetic 10478.25825 10481.67207 10467.77949     3.69382     0.85450    -3.34263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.60599   -44.90287   -52.65835     3.19870    -4.72672    -0.56720
  in kB     -30.97587   -31.89712   -37.40629     2.27222    -3.35766    -0.40291
  external pressure =      -33.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -14.78 kB
  Total+kin.    -9.934     -17.404     -17.013       4.562      -4.840      -1.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.61219517 eV

  energy  without entropy=    -1442.57356276  energy(sigma->0) =    -1442.59931770
 
 d Force =-0.1485350E+00[-0.289E+00,-0.856E-02]  d Energy =-0.1489895E+00 0.454E-03
 d Force = 0.7523707E+01[ 0.518E+01, 0.986E+01]  d Ewald  = 0.7524909E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.612195  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.213508 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5231: real time    0.6122
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4630.36       4585.78

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4911: real time   15.7513


--------------------------------------- Iteration   1533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7808: real time    3.7813
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9102: real time    3.9360

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2106244E+00  (-0.6733607E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.4422956 magnetization 

  free energy =  -0.144240153089E+04  energy without entropy=  -0.144237019760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0766
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5791: real time    3.5795
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7222: real time    3.7540

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1026676E-01  (-0.1085323E-01)
 number of electron     896.0000187 magnetization 
 augmentation part      199.4384861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.1942  2.1942  1.9226  1.9226  1.7494  1.7494  1.2105  1.2105  0.9116  0.9116
  0.9132  0.9132  0.8820  0.6498  0.6498  0.7664  0.4890  0.4890  0.6229  0.6229
  0.4916  0.4916  0.2696  0.2696  0.3368  0.3368  0.4357  0.4357  0.4470  0.4470
  0.4496  0.4063  0.4063  0.3526  0.3665  0.3821

  free energy =  -0.144241179766E+04  energy without entropy=  -0.144238023335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0584
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4272: real time    3.4278
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5649: real time    3.5830

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4498769E-03  (-0.5711923E-03)
 number of electron     896.0000188 magnetization 
 augmentation part      199.4396590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.1980  2.1980  1.9302  1.9302  1.7585  1.7585  1.2049  1.2049  0.9744  0.9744
  0.9278  0.9278  0.8852  0.6857  0.6857  0.5174  0.5174  0.7080  0.6596  0.6192
  0.4391  0.4391  0.2683  0.2683  0.4643  0.4643  0.3871  0.3871  0.3307  0.3613
  0.3613  0.4092  0.4092  0.4559  0.4559  0.4293  0.4293

  free energy =  -0.144241224753E+04  energy without entropy=  -0.144238094693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1533(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0713
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    2.2142: real time    2.2145
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2751: real time    2.3127

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3807666E-04  (-0.5795735E-04)
 number of electron     896.0000188 magnetization 
 augmentation part      199.4396590 magnetization 

  free energy =  -0.144241228561E+04  energy without entropy=  -0.144238085952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0644: real time    0.0652
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17558.37788-16901.41780-17113.58058   -73.77293  -356.54656  -120.18639
  Hartree  2269.67224  2805.31471  2580.63496   -85.45311  -303.56758  -103.48097
  E(xc)   -3985.50232 -3984.54230 -3985.21816     4.17505     1.17309     1.14557
  Local    2978.98108  1780.57034  2224.31481   155.04448   654.10761   225.02024
  n-local -2661.48754 -2661.48754 -2661.48754     0.00000     0.00000     0.00000
  augment  1410.81820  1410.81820  1410.81820     0.00000     0.00000     0.00000
  Kinetic 10479.18490 10482.11750 10467.69662     3.12891     0.06032    -2.87018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.34279   -44.25837   -52.45317     3.12239    -4.77311    -0.37173
  in kB     -30.07855   -31.43930   -37.26054     2.21801    -3.39062    -0.26406
  external pressure =      -32.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -14.30 kB
  Total+kin.    -9.126     -16.769     -16.993       4.248      -4.803      -1.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.41228561 eV

  energy  without entropy=    -1442.38085952  energy(sigma->0) =    -1442.40181025
 
 d Force =-0.1995088E+00[-0.338E+00,-0.607E-01]  d Energy =-0.1999096E+00 0.401E-03
 d Force = 0.6776008E+01[ 0.443E+01, 0.912E+01]  d Ewald  = 0.6777235E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.412286  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.013598 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5283: real time    0.5860
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4633.17       4584.94

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4166: real time   15.6559


--------------------------------------- Iteration   1534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0586
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7854: real time    3.7859
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9173: real time    3.9389

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2602685E+00  (-0.8277815E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.4517353 magnetization 

  free energy =  -0.144215197901E+04  energy without entropy=  -0.144212411063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0586
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5972: real time    3.5976
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7286: real time    3.7527

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1118054E-01  (-0.1181217E-01)
 number of electron     896.0000136 magnetization 
 augmentation part      199.4460028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8140
  2.2131  2.2131  1.9401  1.9401  1.7504  1.7504  1.2356  1.2356  1.1352  1.1352
  0.9460  0.9460  0.8484  0.8484  0.6952  0.6952  0.6505  0.6505  0.6517  0.5519
  0.5519  0.4373  0.4373  0.5346  0.2681  0.2681  0.4053  0.4053  0.3375  0.3375
  0.4577  0.4577  0.4355  0.4355  0.4119  0.4119  0.3890  0.3626  0.3697

  free energy =  -0.144216315954E+04  energy without entropy=  -0.144213533814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0707
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4289: real time    3.4294
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5777: real time    3.5971

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5090032E-03  (-0.5923949E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.4476296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8249
  2.2666  2.1408  2.1408  1.7034  1.7034  1.3117  1.3117  1.3811  1.0727  1.0727
  0.8841  0.8841  0.9173  0.8111  0.6478  0.6478  0.5111  0.5111  0.4211  0.4211
  0.4722  0.4722  0.2950  0.2950  0.4888  0.4888  0.2996  0.4404  0.4404  0.4350
  0.4350  0.3759  0.3881  0.3881  0.3958

  free energy =  -0.144216366855E+04  energy without entropy=  -0.144213592715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1534(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0592
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3388: real time    2.3392
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4089: real time    2.4256

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5004132E-04  (-0.6364188E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.4476296 magnetization 

  free energy =  -0.144216371859E+04  energy without entropy=  -0.144213600723E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0650: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17563.37723-16898.51679-17117.45787   -79.42594  -349.67770  -114.63351
  Hartree  2266.86316  2802.96245  2579.68367   -88.56277  -301.18190  -100.14459
  E(xc)   -3985.74990 -3984.91395 -3985.15258     4.20861     1.07020     1.15503
  Local    2987.19074  1780.63273  2229.33440   164.32268   645.68053   215.75039
  n-local -2661.64330 -2661.64330 -2661.64330     0.00000     0.00000     0.00000
  augment  1410.80736  1410.80736  1410.80736     0.00000     0.00000     0.00000
  Kinetic 10480.58988 10482.71150 10467.93718     2.51309    -0.69090    -2.32373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.95076   -43.59147   -52.12262     3.05568    -4.79976    -0.19639
  in kB     -29.08971   -30.96556   -37.02573     2.17063    -3.40955    -0.13951
  external pressure =      -32.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -13.74 kB
  Total+kin.    -8.219     -16.095     -16.911       3.930      -4.749      -1.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.16371859 eV

  energy  without entropy=    -1442.13600723  energy(sigma->0) =    -1442.15448147
 
 d Force =-0.2483060E+00[-0.386E+00,-0.110E+00]  d Energy =-0.2485670E+00 0.261E-03
 d Force = 0.5974229E+01[ 0.362E+01, 0.833E+01]  d Ewald  = 0.5975521E+01-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.163719  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.765031 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5361: real time    0.5992
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4631.48       4583.39

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5860: real time   15.7884


--------------------------------------- Iteration   1535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0847
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7926: real time    3.7930
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9216: real time    3.9696

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3072785E+00  (-0.8438082E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4608107 magnetization 

  free energy =  -0.144185639004E+04  energy without entropy=  -0.144182810871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0650
    SETDIJ:  cpu time    0.0246: real time    0.0265
     EDDAV:  cpu time    3.5738: real time    3.5742
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7114: real time    3.7355

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1104734E-01  (-0.1170440E-01)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4585448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8221
  2.2635  2.0999  2.0999  1.7381  1.7381  1.3547  1.3547  1.2945  1.1290  1.1290
  0.9069  0.9069  0.9490  0.7890  0.7890  0.7467  0.6047  0.6047  0.5192  0.5192
  0.4358  0.4358  0.6000  0.2866  0.2866  0.4481  0.4481  0.4032  0.4032  0.3090
  0.4307  0.4307  0.3665  0.3745  0.3745  0.4161  0.4327

  free energy =  -0.144186743738E+04  energy without entropy=  -0.144183934896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0731
    SETDIJ:  cpu time    0.0247: real time    0.0254
     EDDAV:  cpu time    3.5621: real time    3.5624
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7033: real time    3.7312

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5223936E-03  (-0.6264382E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4589974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.2692  2.1490  2.1490  1.7128  1.7128  1.3753  1.3753  1.2883  1.1213  1.1213
  0.9056  0.9056  0.9539  0.7751  0.7751  0.7971  0.5280  0.5280  0.6782  0.6782
  0.4340  0.4340  0.5373  0.5373  0.3007  0.3007  0.4182  0.4182  0.3095  0.4123
  0.4123  0.3955  0.3955  0.3611  0.3859  0.3859  0.4375  0.4191

  free energy =  -0.144186795977E+04  energy without entropy=  -0.144183970034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1535(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3084: real time    2.3086
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3787: real time    2.3960

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4798611E-04  (-0.6274217E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4589974 magnetization 

  free energy =  -0.144186800776E+04  energy without entropy=  -0.144183974559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0592
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5592: real time    0.5593
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17567.22931-16895.58653-17121.65371   -84.89840  -342.24900  -109.71162
  Hartree  2265.25554  2800.36174  2578.58657   -91.68935  -298.51616   -97.52947
  E(xc)   -3986.06837 -3985.36224 -3985.15212     4.21477     0.96637     1.15669
  Local    2993.11462  1781.23688  2235.00785   173.49435   636.36486   207.75511
  n-local -2662.04737 -2662.04737 -2662.04737     0.00000     0.00000     0.00000
  augment  1410.77952  1410.77952  1410.77952     0.00000     0.00000     0.00000
  Kinetic 10482.43982 10483.41094 10468.49417     1.85816    -1.38638    -1.71182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.38703   -42.83853   -51.61656     2.97953    -4.82032    -0.04110
  in kB     -27.97890   -30.43070   -36.66625     2.11654    -3.42415    -0.02920
  external pressure =      -31.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -13.08 kB
  Total+kin.    -7.183     -15.338     -16.733       3.600      -4.688      -0.948


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.86800776 eV

  energy  without entropy=    -1441.83974559  energy(sigma->0) =    -1441.85858704
 
 d Force =-0.2953986E+00[-0.433E+00,-0.158E+00]  d Energy =-0.2957108E+00 0.312E-03
 d Force = 0.5116309E+01[ 0.275E+01, 0.748E+01]  d Ewald  = 0.5117623E+01-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.868008  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.469320 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5273: real time    0.5925
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4629.94       4578.75

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6532: real time   15.9247


--------------------------------------- Iteration   1536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0910
    SETDIJ:  cpu time    0.0250: real time    0.0257
     EDDAV:  cpu time    3.7814: real time    3.7817
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9077: real time    3.9630

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3507992E+00  (-0.5831467E-02)
 number of electron     895.9999787 magnetization 
 augmentation part      199.4746459 magnetization 

  free energy =  -0.144151716053E+04  energy without entropy=  -0.144148471193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0610
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6402: real time    3.6405
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.7981

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9242200E-02  (-0.9880530E-02)
 number of electron     895.9999787 magnetization 
 augmentation part      199.4712405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.1106  2.1106  2.1525  1.6205  1.5161  1.5161  1.4101  1.4101  0.9534  0.9534
  0.8551  0.8551  0.7994  0.7994  0.5623  0.5623  0.5991  0.5991  0.6319  0.2324
  0.3121  0.3121  0.4318  0.4318  0.3256  0.5050  0.4157  0.4157  0.3978  0.3978
  0.3854  0.4326  0.4326  0.4401  0.4033

  free energy =  -0.144152640272E+04  energy without entropy=  -0.144149391262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0790
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5249: real time    3.5255
       DOS:  cpu time    0.0019: real time    0.7372
    CHARGE:  cpu time    0.0583: real time    0.0607
    MIXING:  cpu time    0.0078: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    3.6722: real time    4.4365

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4172194E-03  (-0.5264636E-03)
 number of electron     895.9999787 magnetization 
 augmentation part      199.4723589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.0911  2.0911  2.1412  1.6286  1.5770  1.5770  1.4143  1.4143  1.0147  1.0147
  0.8447  0.8447  0.7813  0.7813  0.5924  0.5924  0.6717  0.5897  0.5897  0.4360
  0.4360  0.3033  0.3033  0.2253  0.5261  0.3627  0.3627  0.3948  0.3948  0.4277
  0.4277  0.4072  0.4072  0.4550  0.4367  0.4367

  free energy =  -0.144152681994E+04  energy without entropy=  -0.144149430138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1536(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.9466
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1795: real time    2.1798
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2552: real time    3.1547

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3122292E-04  (-0.5397363E-04)
 number of electron     895.9999787 magnetization 
 augmentation part      199.4723589 magnetization 

  free energy =  -0.144152685117E+04  energy without entropy=  -0.144149434419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0631: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17569.94630-16892.63354-17126.09009   -90.12010  -334.29519  -105.49975
  Hartree  2264.49585  2797.47767  2577.64026   -94.81419  -295.56631   -95.40807
  E(xc)   -3986.45442 -3985.87519 -3985.21548     4.19607     0.86828     1.15010
  Local    2997.10636  1782.38951  2240.92490   182.47196   626.22502   200.90647
  n-local -2662.67137 -2662.67137 -2662.67137     0.00000     0.00000     0.00000
  augment  1410.73722  1410.73722  1410.73722     0.00000     0.00000     0.00000
  Kinetic 10484.75844 10484.22516 10469.44767     1.17393    -2.02214    -1.03585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.60569   -41.98201   -50.85836     2.90767    -4.79034     0.11290
  in kB     -26.71351   -29.82226   -36.12765     2.06549    -3.40286     0.08020
  external pressure =      -30.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -12.29 kB
  Total+kin.    -5.984     -14.487     -16.403       3.269      -4.587      -0.673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.52685117 eV

  energy  without entropy=    -1441.49434419  energy(sigma->0) =    -1441.51601551
 
 d Force =-0.3407046E+00[-0.477E+00,-0.204E+00]  d Energy =-0.3411566E+00 0.452E-03
 d Force = 0.4199183E+01[ 0.183E+01, 0.657E+01]  d Ewald  = 0.4200497E+01-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1368


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.526851  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.128164 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5311: real time    0.6373
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4629.38       4577.20

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5704: real time   17.5940


--------------------------------------- Iteration   1537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0590
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.7714: real time    3.7717
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8975: real time    3.9209

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3949393E+00  (-0.6252806E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4931170 magnetization 

  free energy =  -0.144113188067E+04  energy without entropy=  -0.144109258466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0639
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6349: real time    3.6352
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7725: real time    3.7934

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9633858E-02  (-0.1025312E-01)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4879335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.1139  2.1139  2.1277  1.6310  1.5690  1.5690  1.4091  1.4091  1.0821  1.0821
  0.8789  0.8789  0.8464  0.7385  0.7385  0.7253  0.7253  0.5741  0.5741  0.4234
  0.4234  0.2220  0.3111  0.3111  0.5648  0.5648  0.4551  0.4551  0.3823  0.3823
  0.4043  0.4043  0.3376  0.4732  0.4509  0.4029  0.4029  0.3909

  free energy =  -0.144114151453E+04  energy without entropy=  -0.144110247266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4298: real time    3.4301
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5680: real time    3.5864

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4320405E-03  (-0.5386582E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4893590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.0943  2.0943  2.1273  1.6409  1.5693  1.5693  1.4454  1.4454  1.1321  1.1321
  0.8753  0.8753  0.8704  0.7811  0.7811  0.6993  0.5810  0.5810  0.6207  0.6207
  0.5973  0.4189  0.4189  0.2244  0.3167  0.3167  0.4613  0.4613  0.3920  0.3920
  0.3593  0.3593  0.3342  0.4666  0.4404  0.4404  0.3913  0.4022  0.4162

  free energy =  -0.144114194657E+04  energy without entropy=  -0.144110274718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1537(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1811: real time    2.1813
       DOS:  cpu time    0.0017: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.2417: real time    2.2798

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2847293E-04  (-0.5498396E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4893590 magnetization 

  free energy =  -0.144114197504E+04  energy without entropy=  -0.144110285850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5586: real time    0.5587
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17571.53195-16889.69207-17130.67112   -95.02672  -325.85022  -102.05822
  Hartree  2264.71110  2794.44599  2576.88052   -97.93550  -292.14573   -93.98735
  E(xc)   -3986.90295 -3986.45054 -3985.34674     4.15159     0.77372     1.13932
  Local    2999.11590  1784.04571  2246.97764   191.19002   615.02874   195.53928
  n-local -2663.53573 -2663.53573 -2663.53573     0.00000     0.00000     0.00000
  augment  1410.67463  1410.67463  1410.67463     0.00000     0.00000     0.00000
  Kinetic 10487.42397 10485.13284 10470.80015     0.47248    -2.56972    -0.32246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.67649   -41.01065   -49.85213     2.85187    -4.76320     0.31056
  in kB     -25.34309   -29.13225   -35.41287     2.02585    -3.38358     0.22061
  external pressure =      -29.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -11.38 kB
  Total+kin.    -4.673     -13.534     -15.923       2.950      -4.484      -0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.14197504 eV

  energy  without entropy=    -1441.10285850  energy(sigma->0) =    -1441.12893619
 
 d Force =-0.3845082E+00[-0.521E+00,-0.248E+00]  d Energy =-0.3848761E+00 0.368E-03
 d Force = 0.3223571E+01[ 0.841E+00, 0.561E+01]  d Ewald  = 0.3224871E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.141975  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.743288 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5241: real time    0.5888
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4631.62       4576.22

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4200: real time   15.6720


--------------------------------------- Iteration   1538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0658
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7220: real time    3.7223
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8477: real time    3.8782

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4383717E+00  (-0.7670544E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5109652 magnetization 

  free energy =  -0.144070357486E+04  energy without entropy=  -0.144065792607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0657
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6261: real time    3.6264
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7619: real time    3.7865

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9945110E-02  (-0.1058103E-01)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5082351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.0611  2.0611  1.7332  1.5814  1.5814  1.4971  1.4037  1.4037  0.9235  0.9235
  0.9204  0.9204  0.7925  0.7248  0.7248  0.6337  0.6337  0.4270  0.4270  0.2106
  0.6088  0.6088  0.2849  0.4520  0.4520  0.3933  0.3933  0.4560  0.4560  0.5033
  0.3563  0.3563  0.3633  0.4219  0.4099  0.4099

  free energy =  -0.144071351997E+04  energy without entropy=  -0.144066781015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0637
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4748: real time    3.4751
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6146: real time    3.6329

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3891685E-03  (-0.6008341E-03)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5081502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.0592  2.0592  1.7392  1.5903  1.5903  1.5041  1.4138  1.4138  0.9496  0.9496
  0.9358  0.9358  0.6713  0.6713  0.7848  0.7099  0.7099  0.5843  0.5843  0.4300
  0.4300  0.2045  0.5731  0.4183  0.4183  0.4463  0.4463  0.4031  0.4031  0.2854
  0.4197  0.4197  0.4258  0.3424  0.3424  0.3877  0.3615

  free energy =  -0.144071390913E+04  energy without entropy=  -0.144066820613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1538(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0782
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2630: real time    2.2632
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3259: real time    2.3682

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3282660E-04  (-0.6679425E-04)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5081502 magnetization 

  free energy =  -0.144071394196E+04  energy without entropy=  -0.144066821698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17571.98009-16886.82231-17135.28460   -99.56454  -316.94726   -99.42764
  Hartree  2266.03047  2791.29645  2576.22366  -101.02083  -288.45623   -93.19451
  E(xc)   -3987.40752 -3987.08103 -3985.53256     4.07956     0.68687     1.11980
  Local    2999.03493  1786.19064  2253.21765   199.52944   603.02057   191.63664
  n-local -2664.64112 -2664.64112 -2664.64112     0.00000     0.00000     0.00000
  augment  1410.61243  1410.61243  1410.61243     0.00000     0.00000     0.00000
  Kinetic 10490.44604 10486.20038 10472.56516    -0.22401    -3.04147     0.41788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.53633   -39.87603   -48.47086     2.79962    -4.73752     0.55217
  in kB     -23.82281   -28.32627   -34.43167     1.98874    -3.36534     0.39224
  external pressure =      -28.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -10.28 kB
  Total+kin.    -3.204     -12.450     -15.199       2.637      -4.378      -0.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.71394196 eV

  energy  without entropy=    -1440.66821698  energy(sigma->0) =    -1440.69870030
 
 d Force =-0.4277447E+00[-0.564E+00,-0.291E+00]  d Energy =-0.4280331E+00 0.288E-03
 d Force = 0.2190644E+01[-0.200E+00, 0.458E+01]  d Ewald  = 0.2191863E+01-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1338


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.713942  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.315255 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5555: real time    0.6304
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4635.42       4579.73

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5399: real time   15.8196


--------------------------------------- Iteration   1539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0587
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7645: real time    3.7648
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8907: real time    3.9138

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4828283E+00  (-0.8083093E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5357845 magnetization 

  free energy =  -0.144023108083E+04  energy without entropy=  -0.144018017372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0647
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6719: real time    3.6722
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8008: real time    3.8307

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1081972E-01  (-0.1150711E-01)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5326822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.0617  2.0617  1.6802  1.6802  1.5965  1.5965  1.3769  1.3769  1.0837  1.0837
  1.0250  1.0250  0.8326  0.8326  0.7866  0.7123  0.7123  0.5586  0.5586  0.4212
  0.4212  0.5907  0.2169  0.5028  0.5028  0.4558  0.4558  0.3943  0.3943  0.2954
  0.2954  0.4947  0.4327  0.4327  0.4316  0.3534  0.3534  0.3750  0.3511

  free energy =  -0.144024190055E+04  energy without entropy=  -0.144019092062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0626
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3666: real time    3.3669
       DOS:  cpu time    0.0017: real time    0.0030
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5061: real time    3.5260

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4073292E-03  (-0.6255900E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5324200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.0612  2.0612  1.7911  1.7911  1.5725  1.1890  1.1890  1.2688  1.2688  0.9802
  0.9802  0.9129  0.9129  0.5950  0.5950  0.6245  0.6245  0.5455  0.5455  0.4525
  0.4525  0.4215  0.4215  0.2815  0.2815  0.3027  0.4711  0.4711  0.4075  0.4075
  0.3955  0.3955  0.3774  0.3816  0.3816

  free energy =  -0.144024230788E+04  energy without entropy=  -0.144019158267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1539(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0844
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.6284: real time    2.6307
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.7604: real time    2.8082

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.6210413E-04  (-0.1042634E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5312427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.0519  2.0519  1.7757  1.7757  1.5620  1.1998  1.1998  1.3262  1.3262  0.9928
  0.9928  0.9364  0.9364  0.6449  0.6449  0.6176  0.6176  0.5465  0.5465  0.4660
  0.4660  0.4299  0.4299  0.2862  0.3253  0.3253  0.3087  0.4088  0.4088  0.4701
  0.4701  0.4335  0.4071  0.3766  0.3898  0.3898

  free energy =  -0.144024236998E+04  energy without entropy=  -0.144019177993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1539(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0590
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0053: real time    2.0055
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0681: real time    2.0927

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.2841390E-04  (-0.2393161E-04)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5312427 magnetization 

  free energy =  -0.144024234157E+04  energy without entropy=  -0.144019161367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17571.27757-16884.11024-17139.80547  -103.69438  -307.62193   -97.62656
  Hartree  2268.33775  2788.10438  2575.91954  -104.14961  -284.26591   -93.24988
  E(xc)   -3987.96704 -3987.76064 -3985.77973     3.98544     0.60943     1.09173
  Local    2997.01703  1788.87033  2259.24798   207.52627   589.97487   189.47225
  n-local -2665.96073 -2665.96073 -2665.96073     0.00000     0.00000     0.00000
  augment  1410.55467  1410.55467  1410.55467     0.00000     0.00000     0.00000
  Kinetic 10493.68728 10487.41932 10474.72929    -0.91502    -3.41213     1.16025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.24009   -38.51439   -46.72594     2.75270    -4.71567     0.84778
  in kB     -22.19165   -27.35901   -33.19215     1.95540    -3.34982     0.60223
  external pressure =      -27.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -9.02 kB
  Total+kin.    -1.619     -11.190     -14.236       2.334      -4.268       0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.24234157 eV

  energy  without entropy=    -1440.19161367  energy(sigma->0) =    -1440.22543227
 
 d Force =-0.4716920E+00[-0.609E+00,-0.334E+00]  d Energy =-0.4716004E+00-0.916E-04
 d Force = 0.1104767E+01[-0.129E+01, 0.350E+01]  d Ewald  = 0.1105882E+01-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.242342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.843654 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5290: real time    0.5927
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4632.61       4580.58

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   17.9716: real time   18.2639


--------------------------------------- Iteration   1540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0581
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8289: real time    3.8292
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9562: real time    3.9767

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5290756E+00  (-0.8989218E-02)
 number of electron     895.9999971 magnetization 
 augmentation part      199.5606134 magnetization 

  free energy =  -0.143971329442E+04  energy without entropy=  -0.143966046585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0584
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6428: real time    3.6431
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7720: real time    3.7962

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1217093E-01  (-0.1279794E-01)
 number of electron     895.9999971 magnetization 
 augmentation part      199.5541956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1046  2.1046  1.7985  1.7985  1.5803  1.4002  1.4002  1.2756  1.2756  1.0543
  1.0543  0.9539  0.9539  0.7089  0.7089  0.5930  0.5930  0.6338  0.4952  0.4952
  0.4346  0.4346  0.5207  0.5207  0.2517  0.4880  0.4880  0.2869  0.3357  0.3357
  0.4074  0.4074  0.3332  0.4105  0.4105  0.3728  0.4009  0.4009

  free energy =  -0.143972546535E+04  energy without entropy=  -0.143967260239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0590
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4462: real time    3.4465
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5850: real time    3.6014

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5024224E-03  (-0.6519881E-03)
 number of electron     895.9999971 magnetization 
 augmentation part      199.5560827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.0971  2.0971  1.7710  1.7710  1.6771  1.4258  1.4258  1.3406  1.3406  1.0319
  1.0319  0.9469  0.9469  0.6516  0.6516  0.6921  0.6921  0.6470  0.4871  0.4871
  0.5217  0.5217  0.4310  0.4310  0.2505  0.2871  0.3483  0.3483  0.4945  0.4945
  0.3323  0.4478  0.4478  0.4776  0.4080  0.4080  0.4271  0.3751  0.4032

  free energy =  -0.143972596777E+04  energy without entropy=  -0.143967315798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1540(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0596
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3835: real time    2.3837
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4460: real time    2.4711

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5236458E-04  (-0.7098227E-04)
 number of electron     895.9999971 magnetization 
 augmentation part      199.5560827 magnetization 

  free energy =  -0.143972602014E+04  energy without entropy=  -0.143967326414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5663: real time    0.5665
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17569.40682-16881.66613-17144.09578  -107.39225  -297.91339   -96.65243
  Hartree  2271.59772  2784.46325  2575.70500  -107.10033  -279.68521   -94.08846
  E(xc)   -3988.59340 -3988.50131 -3986.09808     3.86735     0.54265     1.05622
  Local    2992.92141  1792.37590  2265.06841   214.94491   576.06456   189.00167
  n-local -2667.51061 -2667.51061 -2667.51061     0.00000     0.00000     0.00000
  augment  1410.45379  1410.45379  1410.45379     0.00000     0.00000     0.00000
  Kinetic 10497.09989 10488.88778 10477.27968    -1.56328    -3.71295     1.87042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.06949   -37.12879   -44.82905     2.75640    -4.70433     1.18742
  in kB     -20.64975   -26.37474   -31.84469     1.95803    -3.34176     0.84350
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -7.73 kB
  Total+kin.    -0.116      -9.905     -13.182       2.076      -4.160       0.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.72602014 eV

  energy  without entropy=    -1439.67326414  energy(sigma->0) =    -1439.70843481
 
 d Force =-0.5167183E+00[-0.655E+00,-0.378E+00]  d Energy =-0.5163214E+00-0.397E-03
 d Force =-0.2574291E-01[-0.243E+01, 0.238E+01]  d Ewald  =-0.2479868E-01-0.944E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0066
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.726020  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.327333 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5289: real time    0.5855
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4635.42       4576.64

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7091: real time   15.9110


--------------------------------------- Iteration   1541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0575
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8110: real time    3.8114
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9377: real time    3.9580

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5772316E+00  (-0.1297120E-01)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5831452 magnetization 

  free energy =  -0.143914873615E+04  energy without entropy=  -0.143909702869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0654
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5793: real time    3.5796
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7083: real time    3.7398

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1398402E-01  (-0.1462656E-01)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5816181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.1638  1.7945  1.7945  1.7893  1.7893  1.3895  1.3895  1.2342  1.2342  1.0172
  1.0172  0.6439  0.6439  0.7674  0.6672  0.6672  0.4551  0.4551  0.4598  0.4598
  0.5522  0.5522  0.2873  0.2873  0.3004  0.3498  0.3498  0.5189  0.4236  0.4236
  0.4578  0.4578  0.3889  0.3889  0.4275  0.4121

  free energy =  -0.143916272018E+04  energy without entropy=  -0.143911108695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6093: real time    3.6096
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7451: real time    3.7677

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5839340E-03  (-0.8235478E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5825329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1089  1.7915  1.7915  1.7903  1.7903  1.4388  1.4388  1.2185  1.2185  1.1222
  1.1222  0.6405  0.6405  0.7700  0.6864  0.6864  0.6327  0.6327  0.4734  0.4734
  0.2755  0.2755  0.5382  0.5382  0.2981  0.3339  0.3339  0.3960  0.3960  0.4227
  0.4227  0.4363  0.4363  0.4677  0.3921  0.3921  0.4084

  free energy =  -0.143916330411E+04  energy without entropy=  -0.143911148228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1541(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0790
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.5478: real time    2.5482
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    2.6949: real time    2.7226

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.4456387E-04  (-0.1004423E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5818715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.0893  1.8205  1.8205  1.7024  1.7024  1.4847  1.4847  1.2490  1.2490  1.2008
  1.2008  0.6547  0.6547  0.7170  0.7170  0.6861  0.6861  0.4785  0.4785  0.6416
  0.6416  0.2516  0.2516  0.4417  0.4417  0.3048  0.3316  0.3316  0.3993  0.3993
  0.5092  0.4380  0.4380  0.4053  0.4053  0.3442  0.4812  0.4064

  free energy =  -0.143916334867E+04  energy without entropy=  -0.143911158635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1541(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0632
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.0183: real time    2.0186
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0805: real time    2.1094

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.4721835E-05  (-0.2041819E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5818715 magnetization 

  free energy =  -0.143916335340E+04  energy without entropy=  -0.143911160404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0408: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17566.34918-16879.62157-17148.01048  -110.65170  -287.86781   -96.48068
  Hartree  2275.72213  2780.67065  2575.90413  -110.17290  -274.87902   -95.42582
  E(xc)   -3989.27727 -3989.29380 -3986.47915     3.73025     0.48454     1.01214
  Local    2986.92952  1796.57060  2270.25154   222.05796   561.47986   189.91321
  n-local -2669.29398 -2669.29398 -2669.29398     0.00000     0.00000     0.00000
  augment  1410.30597  1410.30597  1410.30597     0.00000     0.00000     0.00000
  Kinetic 10500.67523 10490.66270 10480.19650    -2.16785    -3.95411     2.52342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.91905   -35.63090   -42.75694     2.79575    -4.73654     1.54227
  in kB     -19.12217   -25.31070   -30.37274     1.98598    -3.36464     1.09557
  external pressure =      -24.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =     -6.39 kB
  Total+kin.     1.377      -8.534     -12.014       1.855      -4.077       1.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.16335340 eV

  energy  without entropy=    -1439.11160404  energy(sigma->0) =    -1439.14610361
 
 d Force =-0.5629781E+00[-0.703E+00,-0.423E+00]  d Energy =-0.5626667E+00-0.311E-03
 d Force =-0.1188158E+01[-0.359E+01, 0.122E+01]  d Ewald  =-0.1187431E+01-0.727E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0072
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.163353  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.764666 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5309: real time    0.5901
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4639.92       4579.17

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   18.1224: real time   18.3864


--------------------------------------- Iteration   1542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0578
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8227: real time    3.8230
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9495: real time    3.9704

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6230865E+00  (-0.9303375E-02)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6126594 magnetization 

  free energy =  -0.143854026217E+04  energy without entropy=  -0.143849222368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6454: real time    3.6457
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8020

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1220396E-01  (-0.1290626E-01)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6096514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  1.9430  1.9333  1.9333  1.6718  1.6718  1.4607  1.3231  1.3231  0.9895  0.9895
  0.9757  0.9757  0.6285  0.6285  0.5465  0.5465  0.6135  0.6135  0.4843  0.4843
  0.5700  0.4917  0.4917  0.3998  0.3998  0.2882  0.2882  0.3569  0.3569  0.3153
  0.3689  0.3689  0.4092  0.4092  0.3908

  free energy =  -0.143855246613E+04  energy without entropy=  -0.143850471169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4984: real time    3.4987
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6363: real time    3.6552

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5645800E-03  (-0.7065479E-03)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6081975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.0653  1.9166  1.9166  1.7686  1.5379  1.4377  1.4377  1.2888  0.9922  0.9922
  0.9432  0.9432  0.7428  0.7428  0.5410  0.5410  0.6608  0.4817  0.4817  0.5141
  0.5141  0.4852  0.4852  0.4885  0.4885  0.2917  0.2917  0.3136  0.3136  0.3614
  0.3614  0.3852  0.3852  0.4273  0.3860  0.3860

  free energy =  -0.143855303071E+04  energy without entropy=  -0.143850510998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1542(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0595
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3740: real time    2.3742
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4362: real time    2.4616

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4664068E-04  (-0.8304107E-04)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6081975 magnetization 

  free energy =  -0.143855307735E+04  energy without entropy=  -0.143850539616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5627
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17562.09274-16878.12519-17151.39866  -113.48439  -277.54161   -97.06445
  Hartree  2280.49714  2776.58064  2576.43189  -113.07197  -269.64965   -97.48485
  E(xc)   -3990.01302 -3990.13621 -3986.92321     3.57307     0.43539     0.95946
  Local    2979.23269  1801.68791  2274.69537   228.55342   546.09189   192.41451
  n-local -2671.19864 -2671.19864 -2671.19864     0.00000     0.00000     0.00000
  augment  1410.12244  1410.12244  1410.12244     0.00000     0.00000     0.00000
  Kinetic 10504.28740 10492.75014 10483.39254    -2.71923    -4.14782     3.08141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.79620   -33.95039   -40.50974     2.85089    -4.81181     1.90609
  in kB     -17.61418   -24.11694   -28.77642     2.02515    -3.41811     1.35400
  external pressure =      -23.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =     -4.97 kB
  Total+kin.     2.856      -7.034     -10.727       1.657      -4.018       1.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.55307735 eV

  energy  without entropy=    -1438.50539616  energy(sigma->0) =    -1438.53718362
 
 d Force =-0.6105814E+00[-0.752E+00,-0.469E+00]  d Energy =-0.6102760E+00-0.305E-03
 d Force =-0.2365113E+01[-0.477E+01, 0.376E-01]  d Ewald  =-0.2364633E+01-0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1250


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0078
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.553077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.154390 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5295: real time    0.5881
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4633.45       4582.97

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.7555: real time   16.0143


--------------------------------------- Iteration   1543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0612
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7859: real time    3.7863
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9117: real time    3.9363

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6682778E+00  (-0.5444104E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6377964 magnetization 

  free energy =  -0.143788475294E+04  energy without entropy=  -0.143784328030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0621
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6225: real time    3.6228
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7591: real time    3.7787

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8767432E-02  (-0.9417940E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6408338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.1153  2.0086  2.0086  1.6720  1.5127  1.4636  1.4636  1.1400  1.1400  1.0089
  1.0089  0.8810  0.8810  0.7622  0.7622  0.5629  0.5629  0.5047  0.5047  0.6253
  0.5307  0.5307  0.4564  0.4564  0.3301  0.3301  0.2884  0.2884  0.3145  0.3145
  0.4058  0.4058  0.3688  0.3688  0.4474  0.4474  0.4294  0.4011

  free energy =  -0.143789352037E+04  energy without entropy=  -0.143785230421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3725: real time    3.3727
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5119: real time    3.5557

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3323608E-03  (-0.4790999E-03)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6389740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1175  1.9666  1.9666  1.6720  1.5434  1.4580  1.4580  1.1444  1.1444  1.0456
  1.0456  0.8937  0.8937  0.7797  0.7797  0.5832  0.5832  0.6696  0.4999  0.4999
  0.3888  0.3888  0.5416  0.5416  0.4636  0.4636  0.3293  0.3293  0.2816  0.3109
  0.3109  0.3057  0.3826  0.3826  0.4554  0.4378  0.4378  0.3973  0.3973

  free energy =  -0.143789385273E+04  energy without entropy=  -0.143785230229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1543(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1534: real time    0.2462
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2173: real time    2.2176
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3978: real time    2.4755

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2856091E-04  (-0.4471070E-04)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6389740 magnetization 

  free energy =  -0.143789388129E+04  energy without entropy=  -0.143785237557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17556.63435-16877.33700-17154.11107  -115.91974  -267.00467   -98.33728
  Hartree  2286.26492  2772.38528  2577.53983  -115.90551  -264.04199  -100.20553
  E(xc)   -3990.79250 -3991.01239 -3987.42214     3.40325     0.39629     0.90012
  Local    2969.59705  1807.75641  2278.10743   234.59386   530.01971   196.38569
  n-local -2673.30476 -2673.30476 -2673.30476     0.00000     0.00000     0.00000
  augment  1409.93793  1409.93793  1409.93793     0.00000     0.00000     0.00000
  Kinetic 10507.93632 10495.16858 10486.86287    -3.22597    -4.33214     3.52024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.62686   -32.03742   -38.02137     2.94589    -4.96280     2.26323
  in kB     -16.07318   -22.75804   -27.00879     2.09264    -3.52537     1.60770
  external pressure =      -21.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.52 kB
  total pressure  =     -3.42 kB
  Total+kin.     4.373      -5.375      -9.269       1.502      -4.006       1.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.89388129 eV

  energy  without entropy=    -1437.85237557  energy(sigma->0) =    -1437.88004605
 
 d Force =-0.6591593E+00[-0.803E+00,-0.515E+00]  d Energy =-0.6591961E+00 0.367E-04
 d Force =-0.3534180E+01[-0.593E+01,-0.114E+01]  d Ewald  =-0.3533975E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1281


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0084
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.893881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.495194 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5302: real time    0.7611
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4631.77       4582.83

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5298: real time   16.0234


--------------------------------------- Iteration   1544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7462: real time    3.7466
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.8973

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7187674E+00  (-0.5661958E-02)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6726960 magnetization 

  free energy =  -0.143717508534E+04  energy without entropy=  -0.143714107041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7844: real time    3.8083

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1008437E-01  (-0.1067460E-01)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6697183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.0254  2.0254  2.0048  1.5407  1.5407  1.3174  1.3174  1.2454  1.0646  1.0646
  0.8361  0.8361  0.7263  0.7263  0.7827  0.7827  0.6823  0.5242  0.5242  0.4477
  0.4477  0.4322  0.4322  0.2618  0.3184  0.3184  0.3073  0.3073  0.4158  0.4158
  0.4438  0.3456  0.3456  0.3429  0.3953  0.3886

  free energy =  -0.143718516971E+04  energy without entropy=  -0.143715111780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0885
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4393: real time    3.4396
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5763: real time    3.6222

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4158806E-03  (-0.5594124E-03)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6705240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.0404  2.0144  2.0144  1.5496  1.5496  1.3291  1.3291  1.2454  1.0843  1.0843
  0.8474  0.8474  0.7571  0.7571  0.7864  0.7864  0.5659  0.5659  0.6367  0.5037
  0.5037  0.4682  0.4682  0.2611  0.3266  0.3266  0.2912  0.3903  0.3903  0.3304
  0.3304  0.4449  0.3423  0.3862  0.3862  0.4046  0.4046

  free energy =  -0.143718558559E+04  energy without entropy=  -0.143715166322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1544(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0591
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2867: real time    2.2869
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3575: real time    2.3733

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2456090E-04  (-0.6351342E-04)
 number of electron     895.9999757 magnetization 
 augmentation part      199.6705240 magnetization 

  free energy =  -0.143718561015E+04  energy without entropy=  -0.143715148512E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17549.98402-16877.42368-17156.00394  -118.00528  -256.34340  -100.21447
  Hartree  2292.84041  2767.81170  2579.17962  -118.65011  -258.26136  -103.44328
  E(xc)   -3991.60970 -3991.91459 -3987.97414     3.21655     0.37098     0.83619
  Local    2958.13823  1815.13562  2280.32789   240.15798   513.62336   201.63367
  n-local -2675.51556 -2675.51556 -2675.51556     0.00000     0.00000     0.00000
  augment  1409.73830  1409.73830  1409.73830     0.00000     0.00000     0.00000
  Kinetic 10511.61368 10497.91095 10490.55620    -3.66113    -4.53910     3.80263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.41013   -29.88874   -35.32311     3.05802    -5.14951     2.61473
  in kB     -14.49851   -21.23171   -25.09206     2.17229    -3.65800     1.85740
  external pressure =      -20.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =     -1.76 kB
  Total+kin.     5.927      -3.558      -7.657       1.375      -4.016       2.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.18561015 eV

  energy  without entropy=    -1437.15148512  energy(sigma->0) =    -1437.17423514
 
 d Force =-0.7081681E+00[-0.854E+00,-0.562E+00]  d Energy =-0.7082711E+00 0.103E-03
 d Force =-0.4670739E+01[-0.705E+01,-0.229E+01]  d Ewald  =-0.4670805E+01 0.666E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0091
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.185610  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.786923 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5307: real time    0.5866
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4630.92       4582.83

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5394: real time   15.7662


--------------------------------------- Iteration   1545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0592
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    3.7565: real time    3.7569
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    3.9069

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7656443E+00  (-0.5365901E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7047504 magnetization 

  free energy =  -0.143641994133E+04  energy without entropy=  -0.143639345752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6850: real time    3.6854
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8211: real time    3.8386

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9199420E-02  (-0.9855382E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7052428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.0407  2.0407  1.8958  1.6764  1.5352  1.3991  1.2087  1.2087  1.1748  1.0510
  0.9530  0.9530  0.8516  0.8516  0.8113  0.8113  0.6836  0.6836  0.6260  0.4991
  0.4991  0.5557  0.4198  0.4198  0.4507  0.4507  0.4684  0.3058  0.3058  0.2755
  0.4222  0.3534  0.3534  0.2957  0.3063  0.3737  0.3737  0.3452  0.3452

  free energy =  -0.143642914075E+04  energy without entropy=  -0.143640256348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0629
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3828: real time    3.3831
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5117: real time    3.5404

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4188577E-03  (-0.5180820E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7042973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1137  1.9226  1.8383  1.8383  1.3843  1.3843  1.2988  1.2988  0.9590  0.9590
  0.8295  0.8295  0.8695  0.8695  0.6867  0.6867  0.4949  0.4949  0.4348  0.4348
  0.5072  0.5072  0.5105  0.4083  0.4083  0.2983  0.2983  0.3088  0.3545  0.3545
  0.4051  0.3307  0.3399  0.3756  0.3756

  free energy =  -0.143642955961E+04  energy without entropy=  -0.143640287427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1545(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0619
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3512: real time    2.3515
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.4141: real time    2.4412

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3391523E-04  (-0.6172230E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.7042973 magnetization 

  free energy =  -0.143642959352E+04  energy without entropy=  -0.143640308823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5665: real time    0.5666
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17542.16742-16878.55282-17156.94611  -119.80074  -245.66361  -102.59698
  Hartree  2299.93169  2763.28866  2581.61483  -121.49277  -252.19231  -107.14971
  E(xc)   -3992.44464 -3992.81645 -3988.56552     3.01987     0.36020     0.77041
  Local    2945.29873  1823.62311  2281.01119   245.54261   496.94200   208.01733
  n-local -2677.80518 -2677.80518 -2677.80518     0.00000     0.00000     0.00000
  augment  1409.56592  1409.56592  1409.56592     0.00000     0.00000     0.00000
  Kinetic 10515.29668 10500.90754 10494.43128    -4.03421    -4.78696     3.91350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.95569   -27.42068   -32.32506     3.23476    -5.34068     2.95455
  in kB     -12.75497   -19.47851   -22.96237     2.29784    -3.79379     2.09879
  external pressure =      -18.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.50 kB
  total pressure  =      0.10 kB
  Total+kin.     7.655      -1.530      -5.819       1.308      -4.025       2.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.42959352 eV

  energy  without entropy=    -1436.40308823  energy(sigma->0) =    -1436.42075843
 
 d Force =-0.7558815E+00[-0.903E+00,-0.609E+00]  d Energy =-0.7560166E+00 0.135E-03
 d Force =-0.5745210E+01[-0.811E+01,-0.338E+01]  d Ewald  =-0.5745541E+01 0.331E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1094


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0097
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.429594  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.030906 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5253: real time    0.6151
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4635.70       4583.39

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5834: real time   15.8594


--------------------------------------- Iteration   1546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0646
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7294: real time    3.7298
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8573: real time    3.8850

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8073340E+00  (-0.4217380E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.7418164 magnetization 

  free energy =  -0.143562222557E+04  energy without entropy=  -0.143560242466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0594
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6212: real time    3.6215
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7575: real time    3.7751

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7342553E-02  (-0.8048240E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.7403008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.1199  1.9662  1.9662  1.6719  1.5334  1.5334  1.2681  1.2681  1.0810  1.0810
  0.9835  0.7959  0.7959  0.8608  0.8608  0.7470  0.5593  0.5593  0.4514  0.4514
  0.5248  0.5248  0.5137  0.4138  0.4138  0.3004  0.3004  0.2997  0.3639  0.3639
  0.3419  0.3419  0.4419  0.4048  0.3786  0.3786  0.3486

  free energy =  -0.143562956813E+04  energy without entropy=  -0.143560961368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0589
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4422: real time    3.4425
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5791: real time    3.5961

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3447421E-03  (-0.4591047E-03)
 number of electron     896.0000104 magnetization 
 augmentation part      199.7395897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1124  2.1124  1.8183  1.8183  1.7250  1.4515  1.3106  1.3106  1.0860  1.0860
  0.9725  0.8083  0.8083  0.8737  0.8737  0.7454  0.5713  0.5713  0.4710  0.4710
  0.5502  0.5502  0.5183  0.4544  0.4544  0.4053  0.4053  0.3098  0.3098  0.3757
  0.3757  0.3425  0.3425  0.3112  0.3112  0.3528  0.3870  0.3870

  free energy =  -0.143562991287E+04  energy without entropy=  -0.143561021127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1546(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0619
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2206: real time    2.2209
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2921: real time    2.3109

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1359628E-04  (-0.5422228E-04)
 number of electron     896.0000104 magnetization 
 augmentation part      199.7395897 magnetization 

  free energy =  -0.143562992647E+04  energy without entropy=  -0.143561017130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17533.22930-16880.88561-17156.82295  -121.37785  -235.09130  -105.37627
  Hartree  2308.12692  2758.48678  2584.79143  -124.33315  -245.99888  -111.14856
  E(xc)   -3993.29270 -3993.71681 -3989.20259     2.81722     0.35805     0.70009
  Local    2930.41912  1833.64472  2280.07431   250.67324   480.25965   215.20834
  n-local -2680.09085 -2680.09085 -2680.09085     0.00000     0.00000     0.00000
  augment  1409.39423  1409.39423  1409.39423     0.00000     0.00000     0.00000
  Kinetic 10518.95663 10504.08710 10498.44328    -4.34302    -5.05746     3.87201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.34742   -24.71192   -29.04463     3.43644    -5.52994     3.25561
  in kB     -10.90217   -17.55431   -20.63209     2.44111    -3.92824     2.31265
  external pressure =      -16.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.49 kB
  total pressure  =      2.13 kB
  Total+kin.     9.495       0.649      -3.763       1.275      -4.033       2.630


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62992647 eV

  energy  without entropy=    -1435.61017130  energy(sigma->0) =    -1435.62334141
 
 d Force =-0.7998180E+00[-0.947E+00,-0.653E+00]  d Energy =-0.7996671E+00-0.151E-03
 d Force =-0.6727813E+01[-0.907E+01,-0.438E+01]  d Ewald  =-0.6728398E+01 0.585E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0102
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.629926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.231239 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5322: real time    0.5895
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4635.84       4581.98

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time   15.4314: real time   15.6393


--------------------------------------- Iteration   1547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0661
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.7758: real time    3.7761
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9018: real time    3.9317

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8461976E+00  (-0.5063283E-02)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7758980 magnetization 

  free energy =  -0.143478371530E+04  energy without entropy=  -0.143476993553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0623
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6292: real time    3.6295
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7644: real time    3.7858

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9166639E-02  (-0.9919946E-02)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7762310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1004  2.1004  1.8573  1.8573  1.4964  1.2980  1.2980  1.0703  1.0703  0.9347
  0.9347  0.8954  0.7907  0.7907  0.6266  0.6266  0.5969  0.5969  0.5566  0.4679
  0.4679  0.4287  0.4287  0.5009  0.2871  0.2871  0.3513  0.3513  0.3677  0.3677
  0.3628  0.3628  0.3898  0.3814  0.3814

  free energy =  -0.143479288194E+04  energy without entropy=  -0.143477898401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5354: real time    3.5357
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6638: real time    3.6909

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3954690E-03  (-0.5867605E-03)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7758307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.1009  2.1009  1.8574  1.8574  1.6287  1.3127  1.3127  1.1716  1.1716  0.9199
  0.9199  0.9471  0.6677  0.6677  0.8063  0.7557  0.7557  0.7449  0.4949  0.4949
  0.5045  0.5045  0.4253  0.4253  0.2896  0.2896  0.3698  0.3698  0.3961  0.3961
  0.3583  0.3583  0.3726  0.3726  0.3677  0.3677

  free energy =  -0.143479327741E+04  energy without entropy=  -0.143477973313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1547(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0618
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.5591: real time    2.5594
       DOS:  cpu time    0.0020: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.6300: real time    2.6511

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.3479436E-05  (-0.9642401E-04)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7758307 magnetization 

  free energy =  -0.143479328089E+04  energy without entropy=  -0.143477949187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17523.23449-16884.57091-17155.54495  -122.81395  -224.77294  -108.43761
  Hartree  2316.64242  2752.76146  2587.99862  -126.94620  -239.69119  -115.36617
  E(xc)   -3994.17317 -3994.63111 -3989.89544     2.61133     0.36820     0.63067
  Local    2914.04152  1845.69398  2277.86190   255.36541   463.82428   223.05033
  n-local -2682.32662 -2682.32662 -2682.32662     0.00000     0.00000     0.00000
  augment  1409.15494  1409.15494  1409.15494     0.00000     0.00000     0.00000
  Kinetic 10522.63416 10507.40901 10502.56572    -4.58958    -5.39646     3.65934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.89271   -22.14073   -25.81731     3.62701    -5.66811     3.53656
  in kB      -9.15844   -15.72785   -18.33954     2.57648    -4.02639     2.51222
  external pressure =      -14.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.48 kB
  total pressure  =      4.07 kB
  Total+kin.    11.230       2.705      -1.718       1.248      -4.005       2.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.79328089 eV

  energy  without entropy=    -1434.77949187  energy(sigma->0) =    -1434.78868455
 
 d Force =-0.8369892E+00[-0.984E+00,-0.690E+00]  d Energy =-0.8366456E+00-0.344E-03
 d Force =-0.7586806E+01[-0.990E+01,-0.527E+01]  d Ewald  =-0.7587595E+01 0.790E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0107
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.793281  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.394593 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5370: real time    0.6127
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4635.42       4580.72

    ORTHCH:  cpu time    0.2613: real time    0.2614
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.9166: real time   16.1931


--------------------------------------- Iteration   1548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0618
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7905: real time    3.7909
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9173: real time    3.9428

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8746711E+00  (-0.6355200E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8074193 magnetization 

  free energy =  -0.143391860626E+04  energy without entropy=  -0.143391007998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0618
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6179: real time    3.6182
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7468: real time    3.7742

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9838546E-02  (-0.1067910E-01)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8078097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.0022  2.0022  2.0093  1.8460  1.8460  1.7147  1.2730  1.2730  1.1571  1.0545
  1.0545  0.8827  0.8827  0.7781  0.7781  0.6712  0.6712  0.5005  0.5005  0.5867
  0.4712  0.4712  0.5363  0.5363  0.4704  0.4704  0.3829  0.3829  0.3616  0.3616
  0.2927  0.2927  0.3437  0.3437  0.3658  0.3658  0.3854  0.3854

  free energy =  -0.143392844481E+04  energy without entropy=  -0.143391963101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0588
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5063: real time    3.5067
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6342: real time    3.6606

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3533286E-03  (-0.6139096E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8089633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.0261  2.0261  1.9504  1.7942  1.7942  1.8130  1.2547  1.2547  1.2696  1.1380
  0.8745  0.8745  0.7958  0.7958  0.8253  0.8253  0.6851  0.6851  0.4684  0.4684
  0.5393  0.5393  0.5705  0.5188  0.3913  0.3913  0.4671  0.4671  0.3587  0.3587
  0.2930  0.2930  0.3979  0.3979  0.3316  0.3316  0.3719  0.3719  0.3513

  free energy =  -0.143392879814E+04  energy without entropy=  -0.143391993149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1548(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4010: real time    2.4014
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4724: real time    2.4912

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.9174633E-05  (-0.7296827E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8089633 magnetization 

  free energy =  -0.143392880731E+04  energy without entropy=  -0.143391998476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0393: real time    0.0393
    FORNL :  cpu time    0.5599: real time    0.5600
    STRESS:  cpu time    0.2014: real time    0.2015
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17512.26981-16889.73675-17153.05143  -124.18785  -214.87524  -111.66345
  Hartree  2325.61070  2746.79795  2592.24914  -129.59967  -233.62063  -119.94421
  E(xc)   -3995.06365 -3995.53502 -3990.62722     2.40626     0.38392     0.55864
  Local    2896.33582  1859.42661  2273.44758   259.97644   448.06989   231.52255
  n-local -2684.53701 -2684.53701 -2684.53701     0.00000     0.00000     0.00000
  augment  1408.89637  1408.89637  1408.89637     0.00000     0.00000     0.00000
  Kinetic 10526.27194 10510.73838 10506.65821    -4.79363    -5.77058     3.32286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.38712   -19.58094   -22.59585     3.80155    -5.81264     3.79639
  in kB      -7.37857   -13.90948   -16.05114     2.70047    -4.12906     2.69680
  external pressure =      -12.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.47 kB
  total pressure  =      6.03 kB
  Total+kin.    13.004       4.724       0.354       1.222      -3.985       3.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.92880731 eV

  energy  without entropy=    -1433.91998476  energy(sigma->0) =    -1433.92586646
 
 d Force =-0.8644148E+00[-0.101E+01,-0.719E+00]  d Energy =-0.8644736E+00 0.588E-04
 d Force =-0.8291688E+01[-0.106E+02,-0.601E+01]  d Ewald  =-0.8292633E+01 0.945E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0111
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.928807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.530120 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5307: real time    0.5910
    FEWALD:  cpu time    0.0078: real time    0.0100

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4638.38       4580.72

    ORTHCH:  cpu time    0.2583: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time   15.7524: real time   16.0232


--------------------------------------- Iteration   1549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0582
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7751: real time    3.7754
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9024: real time    3.9233

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8920159E+00  (-0.7972634E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.8418738 magnetization 

  free energy =  -0.143303678222E+04  energy without entropy=  -0.143303217953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6384: real time    3.6387
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    3.7969

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1101044E-01  (-0.1197641E-01)
 number of electron     895.9999959 magnetization 
 augmentation part      199.8428263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.1446  2.0938  1.9172  1.6483  1.6483  1.5892  1.5892  1.1855  1.1511  0.8299
  0.8299  0.8867  0.8589  0.8589  0.5472  0.5472  0.6083  0.6083  0.4909  0.4909
  0.2392  0.5180  0.5180  0.2673  0.4271  0.4271  0.4111  0.4111  0.3343  0.3343
  0.3926  0.3926  0.3763  0.3763  0.4165  0.3923

  free energy =  -0.143304779266E+04  energy without entropy=  -0.143304290987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0616
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5445: real time    3.5448
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6834: real time    3.7022

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4691235E-03  (-0.7371962E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.8430352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1172  2.0915  1.9187  1.6793  1.6793  1.5752  1.5752  1.1917  1.1583  0.8858
  0.8858  0.9046  0.8119  0.8119  0.6177  0.6177  0.6047  0.6047  0.5151  0.5151
  0.2485  0.2485  0.5306  0.4439  0.4439  0.4739  0.4739  0.4000  0.4000  0.3353
  0.3353  0.3830  0.3830  0.3275  0.3755  0.3755  0.3683

  free energy =  -0.143304826178E+04  energy without entropy=  -0.143304366424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1549(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0863
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.4005: real time    2.4008
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4844: real time    2.5160

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1618524E-04  (-0.8318313E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.8430352 magnetization 

  free energy =  -0.143304827797E+04  energy without entropy=  -0.143304355335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.1955: real time    0.1956
    FORCOR:  cpu time    0.0626: real time    0.0628
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17500.44191-16896.48524-17149.31541  -125.57477  -205.58223  -114.93945
  Hartree  2335.19784  2740.05732  2596.87231  -132.35530  -227.61569  -124.21649
  E(xc)   -3995.94054 -3996.39996 -3991.38266     2.20048     0.41420     0.48775
  Local    2877.15049  1875.47185  2267.53909   264.64900   433.11805   239.79272
  n-local -2686.62856 -2686.62856 -2686.62856     0.00000     0.00000     0.00000
  augment  1408.65210  1408.65210  1408.65210     0.00000     0.00000     0.00000
  Kinetic 10529.93517 10514.06933 10510.72262    -4.95205    -6.21515     2.87925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.70689   -16.89464   -19.17199     3.96737    -5.88082     4.00379
  in kB      -5.47465   -12.00124   -13.61898     2.81825    -4.17749     2.84412
  external pressure =      -10.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.47 kB
  total pressure  =      8.10 kB
  Total+kin.    14.904       6.802       2.607       1.201      -3.917       3.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.04827797 eV

  energy  without entropy=    -1433.04355335  energy(sigma->0) =    -1433.04670310
 
 d Force =-0.8799384E+00[-0.102E+01,-0.737E+00]  d Energy =-0.8805293E+00 0.591E-03
 d Force =-0.8814584E+01[-0.111E+02,-0.657E+01]  d Ewald  =-0.8815644E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0113
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.048278  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.649591 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5326: real time    0.5905
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4635.70       4583.67

    ORTHCH:  cpu time    0.2526: real time    0.2527
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.015
     LOOP+:  cpu time   15.7681: real time   15.9970


--------------------------------------- Iteration   1550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0604
    SETDIJ:  cpu time    0.0249: real time    0.0254
     EDDAV:  cpu time    3.8110: real time    3.8114
       DOS:  cpu time    0.0019: real time    0.0043
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9378: real time    3.9643

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.8958874E+00  (-0.1030664E-01)
 number of electron     895.9999800 magnetization 
 augmentation part      199.8745342 magnetization 

  free energy =  -0.143215237441E+04  energy without entropy=  -0.143215025536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.1030
    SETDIJ:  cpu time    0.0254: real time    0.0262
     EDDAV:  cpu time    3.5749: real time    3.5752
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7050: real time    3.7741

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1224360E-01  (-0.1296155E-01)
 number of electron     895.9999800 magnetization 
 augmentation part      199.8764761 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1616  2.0907  1.9958  1.7724  1.6130  1.6130  1.5790  1.2318  0.9977  0.9977
  1.0632  1.0632  0.7639  0.7639  0.8040  0.8040  0.6139  0.6139  0.5097  0.5097
  0.4786  0.4786  0.4968  0.4968  0.3997  0.3997  0.2483  0.2667  0.4645  0.4206
  0.4206  0.2961  0.3260  0.3260  0.3895  0.3895  0.3643  0.3643  0.3900

  free energy =  -0.143216461801E+04  energy without entropy=  -0.143216307041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0599
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4491: real time    3.4495
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5860: real time    3.6040

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5508352E-03  (-0.7424776E-03)
 number of electron     895.9999800 magnetization 
 augmentation part      199.8759522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.1590  2.0685  2.0685  1.8516  1.5387  1.5387  1.3561  1.3561  0.9655  0.9655
  0.8883  0.8883  0.8545  0.8545  0.7063  0.7063  0.5781  0.5781  0.4953  0.4953
  0.2429  0.2429  0.3653  0.3653  0.4337  0.4337  0.2916  0.3390  0.3390  0.3865
  0.3865  0.4060  0.4060  0.3840  0.3840

  free energy =  -0.143216516885E+04  energy without entropy=  -0.143216344200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1550(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0595
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4886: real time    2.4889
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5585: real time    2.5755

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.6712446E-04  (-0.9551064E-04)
 number of electron     895.9999800 magnetization 
 augmentation part      199.8759522 magnetization 

  free energy =  -0.143216523597E+04  energy without entropy=  -0.143216374371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0408: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17487.87326-16904.88642-17144.35023  -127.04033  -197.08933  -118.15585
  Hartree  2345.14818  2733.18071  2602.17969  -134.92286  -221.78261  -128.74641
  E(xc)   -3996.79228 -3997.22113 -3992.15634     1.99856     0.45582     0.41797
  Local    2856.87495  1893.25556  2259.78518   269.13941   419.23156   248.33357
  n-local -2688.56724 -2688.56724 -2688.56724     0.00000     0.00000     0.00000
  augment  1408.42164  1408.42164  1408.42164     0.00000     0.00000     0.00000
  Kinetic 10533.49138 10517.27920 10514.64172    -5.07732    -6.72118     2.34924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.92811   -14.16915   -15.67705     4.09746    -5.90574     4.19852
  in kB      -3.50073   -10.06517   -11.13632     2.91067    -4.19519     2.98245
  external pressure =       -8.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.47 kB
  total pressure  =     10.23 kB
  Total+kin.    16.873       8.872       4.955       1.164      -3.827       3.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.16523597 eV

  energy  without entropy=    -1432.16374371  energy(sigma->0) =    -1432.16473855
 
 d Force =-0.8824780E+00[-0.102E+01,-0.741E+00]  d Energy =-0.8830420E+00 0.564E-03
 d Force =-0.9131479E+01[-0.113E+02,-0.693E+01]  d Ewald  =-0.9132607E+01 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0113
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.165236  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.766549 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5301: real time    0.6704
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4638.66       4582.12

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
     LOOP+:  cpu time   15.7189: real time   16.0756


--------------------------------------- Iteration   1551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0775
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8116: real time    3.8119
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9383: real time    3.9794

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.8817538E+00  (-0.7838475E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.9081750 magnetization 

  free energy =  -0.143128341500E+04  energy without entropy=  -0.143128404027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0893
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5875: real time    3.5878
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7176: real time    3.7709

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1104659E-01  (-0.1172485E-01)
 number of electron     895.9999699 magnetization 
 augmentation part      199.9115221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.1402  2.0547  2.0547  1.8621  1.8621  1.4540  1.4540  1.3148  0.9999  0.9999
  0.9750  0.9750  0.8644  0.8644  0.7728  0.7728  0.6181  0.6181  0.4042  0.4042
  0.5095  0.5095  0.4975  0.2490  0.2490  0.4325  0.4325  0.2820  0.3759  0.3759
  0.3344  0.3344  0.3991  0.3991  0.4020  0.4020  0.3751

  free energy =  -0.143129446159E+04  energy without entropy=  -0.143129481710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0615
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4782: real time    3.4786
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0633: real time    0.0635
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6177: real time    3.6383

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4949531E-03  (-0.6734663E-03)
 number of electron     895.9999699 magnetization 
 augmentation part      199.9106991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.1272  2.0485  2.0485  1.8835  1.8289  1.4532  1.4532  1.3137  1.0828  1.0828
  0.9563  0.9563  0.7845  0.7845  0.8476  0.8476  0.6048  0.6048  0.4528  0.4528
  0.5164  0.5164  0.4165  0.4165  0.2511  0.2511  0.4517  0.4381  0.4381  0.2815
  0.2933  0.3956  0.3956  0.3975  0.3975  0.3566  0.3566  0.3748

  free energy =  -0.143129495654E+04  energy without entropy=  -0.143129550634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1551(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0613
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3529: real time    2.3533
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4151: real time    2.4423

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3998050E-04  (-0.7479806E-04)
 number of electron     895.9999699 magnetization 
 augmentation part      199.9106991 magnetization 

  free energy =  -0.143129499652E+04  energy without entropy=  -0.143129537308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5533: real time    0.5533
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17474.69615-16914.97516-17138.21160  -128.63754  -189.59775  -121.21201
  Hartree  2355.55334  2725.25256  2608.13323  -137.74127  -216.30835  -132.75063
  E(xc)   -3997.59739 -3997.98604 -3992.92861     1.79838     0.50867     0.34814
  Local    2835.49168  1913.61796  2250.23507   273.96005   406.80637   256.17145
  n-local -2690.34724 -2690.34724 -2690.34724     0.00000     0.00000     0.00000
  augment  1408.23486  1408.23486  1408.23486     0.00000     0.00000     0.00000
  Kinetic 10536.96209 10520.41418 10518.36490    -5.19184    -7.29807     1.79070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.03028   -11.42037   -12.15087     4.18777    -5.88913     4.34766
  in kB      -1.44223    -8.11255    -8.63147     2.97482    -4.18339     3.08839
  external pressure =       -6.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.47 kB
  total pressure  =     12.41 kB
  Total+kin.    18.925      10.923       7.373       1.106      -3.716       3.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.29499652 eV

  energy  without entropy=    -1431.29537308  energy(sigma->0) =    -1431.29512204
 
 d Force =-0.8699561E+00[-0.101E+01,-0.732E+00]  d Energy =-0.8702394E+00 0.283E-03
 d Force =-0.9225661E+01[-0.114E+02,-0.706E+01]  d Ewald  =-0.9226812E+01 0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0111
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.294997  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.896309 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5221: real time    0.6042
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4640.20       4583.53

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
     LOOP+:  cpu time   15.6203: real time   15.9340


--------------------------------------- Iteration   1552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0729
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7817: real time    3.7821
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9101: real time    3.9473

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.8531913E+00  (-0.7305584E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.9419832 magnetization 

  free energy =  -0.143044176527E+04  energy without entropy=  -0.143044223165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0630
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.5514: real time    3.5521
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6798: real time    3.7100

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1106245E-01  (-0.1175282E-01)
 number of electron     895.9999704 magnetization 
 augmentation part      199.9404351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.1693  1.8733  1.8733  1.8537  1.8537  1.3582  1.3582  1.2227  1.2227  0.9318
  0.9318  0.7395  0.7395  0.8224  0.5463  0.5463  0.6596  0.6596  0.6027  0.6027
  0.4301  0.4301  0.2526  0.2526  0.4533  0.4533  0.3104  0.3104  0.3289  0.3871
  0.3871  0.3646  0.3646  0.3895  0.4265

  free energy =  -0.143045282771E+04  energy without entropy=  -0.143045316849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0603
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.4363: real time    3.4368
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5669: real time    3.5932

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4957873E-03  (-0.6721556E-03)
 number of electron     895.9999704 magnetization 
 augmentation part      199.9404586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.1703  1.8865  1.8865  1.8109  1.8109  1.4319  1.4319  1.3116  1.3116  1.0179
  1.0179  0.7106  0.7106  0.5553  0.5553  0.7466  0.7050  0.7050  0.6702  0.4546
  0.4546  0.2526  0.2526  0.5198  0.4624  0.4624  0.2977  0.2977  0.4357  0.4357
  0.3232  0.3825  0.3825  0.3751  0.3751  0.3917

  free energy =  -0.143045332350E+04  energy without entropy=  -0.143045406662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1552(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0605
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    2.4576: real time    2.4580
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5283: real time    2.5480

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1278745E-04  (-0.8823624E-04)
 number of electron     895.9999704 magnetization 
 augmentation part      199.9404586 magnetization 

  free energy =  -0.143045333629E+04  energy without entropy=  -0.143045405112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17461.05015-16926.74991-17130.99719  -130.40228  -183.31033  -124.01870
  Hartree  2366.33676  2716.65620  2614.00286  -140.50588  -211.31045  -136.70141
  E(xc)   -3998.35986 -3998.70463 -3993.70140     1.60205     0.57433     0.27828
  Local    2813.02222  1936.05609  2239.55663   278.83781   396.12148   263.66683
  n-local -2691.96335 -2691.96335 -2691.96335     0.00000     0.00000     0.00000
  augment  1408.02892  1408.02892  1408.02892     0.00000     0.00000     0.00000
  Kinetic 10540.23154 10523.40586 10521.82396    -5.29210    -7.93824     1.22364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.61460    -8.90229    -8.88106     4.23961    -5.86322     4.44865
  in kB       0.43659    -6.32382    -6.30873     3.01164    -4.16498     3.16013
  external pressure =       -4.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.47 kB
  total pressure  =     14.41 kB
  Total+kin.    20.792      12.775       9.661       1.027      -3.610       3.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.45333629 eV

  energy  without entropy=    -1430.45405112  energy(sigma->0) =    -1430.45357457
 
 d Force =-0.8414995E+00[-0.976E+00,-0.707E+00]  d Energy =-0.8416602E+00 0.161E-03
 d Force =-0.9084643E+01[-0.112E+02,-0.696E+01]  d Ewald  =-0.9085761E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0108
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.453336  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.054649 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5208: real time    0.6122
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4638.38       4585.50

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
     LOOP+:  cpu time   15.6273: real time   15.9325


--------------------------------------- Iteration   1553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0598
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6982: real time    3.6987
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8248: real time    3.8485

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8091941E+00  (-0.6376738E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9668786 magnetization 

  free energy =  -0.142964412937E+04  energy without entropy=  -0.142964292183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0600
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.5647: real time    3.5651
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7024: real time    3.7206

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1013497E-01  (-0.1085855E-01)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9678459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  2.1748  2.0172  2.0172  1.7598  1.6964  1.6964  1.3394  1.3394  1.3777  1.1189
  1.1189  0.8124  0.8124  0.8163  0.8163  0.5603  0.5603  0.6959  0.6011  0.6011
  0.5838  0.4472  0.4472  0.2347  0.3128  0.3128  0.4478  0.4478  0.3050  0.3224
  0.3737  0.3737  0.3431  0.4073  0.4073  0.4218  0.4218  0.3939

  free energy =  -0.142965426435E+04  energy without entropy=  -0.142965283259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0625
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3889: real time    3.3894
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5284: real time    3.5486

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4642656E-03  (-0.6284889E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9683542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  2.1414  2.0037  1.9435  1.9435  1.7506  1.7506  1.4929  1.3590  1.3590  1.1020
  1.1020  0.8439  0.8439  0.8438  0.8438  0.5469  0.5469  0.6816  0.5919  0.5919
  0.4382  0.4382  0.5479  0.4969  0.4969  0.3352  0.3352  0.2615  0.2615  0.4319
  0.4319  0.4585  0.3722  0.3722  0.3124  0.3284  0.3825  0.3825  0.3963

  free energy =  -0.142965472861E+04  energy without entropy=  -0.142965335768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1553(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0585
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3128: real time    2.3131
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3813: real time    2.3995

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2992529E-04  (-0.7734540E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9683542 magnetization 

  free energy =  -0.142965475854E+04  energy without entropy=  -0.142965335223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0628: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17447.07405-16940.16862-17122.84892  -132.35291  -178.42008  -126.50200
  Hartree  2376.81282  2707.31077  2620.22801  -143.10504  -206.92998  -140.19303
  E(xc)   -3999.06068 -3999.37110 -3994.46589     1.41770     0.64523     0.20546
  Local    2790.32043  1960.59083  2227.46586   283.69502   387.44940   270.27553
  n-local -2693.38851 -2693.38851 -2693.38851     0.00000     0.00000     0.00000
  augment  1407.81539  1407.81539  1407.81539     0.00000     0.00000     0.00000
  Kinetic 10543.20424 10526.26581 10525.03319    -5.40530    -8.61038     0.67404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.99817    -6.57690    -5.79234     4.24948    -5.86581     4.46000
  in kB       2.12977    -4.67195    -4.11464     3.01865    -4.16683     3.16820
  external pressure =       -2.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.48 kB
  total pressure  =     16.26 kB
  Total+kin.    22.466      14.455      11.873       0.924      -3.537       3.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.65475854 eV

  energy  without entropy=    -1429.65335223  energy(sigma->0) =    -1429.65428977
 
 d Force =-0.7985276E+00[-0.931E+00,-0.666E+00]  d Energy =-0.7985777E+00 0.501E-04
 d Force =-0.8704432E+01[-0.108E+02,-0.662E+01]  d Ewald  =-0.8705509E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0102
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.654759  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.256071 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5080: real time    0.5795
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4636.97       4585.36

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.3484: real time   15.5973


--------------------------------------- Iteration   1554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1011
    SETDIJ:  cpu time    0.0242: real time    0.0246
     EDDAV:  cpu time    3.8125: real time    3.8128
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9367: real time    4.0033

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.7517323E+00  (-0.5764052E-02)
 number of electron     895.9999841 magnetization 
 augmentation part      199.9913365 magnetization 

  free energy =  -0.142890299630E+04  energy without entropy=  -0.142889661353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.0923
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5917: real time    3.5920
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7419: real time    3.7779

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9479890E-02  (-0.1030220E-01)
 number of electron     895.9999841 magnetization 
 augmentation part      199.9941964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8256
  2.3375  1.9296  1.9296  1.7817  1.7817  1.7753  1.5851  1.1609  1.1609  1.1168
  1.1168  0.8929  0.8929  0.6237  0.6237  0.6763  0.6763  0.6040  0.4614  0.4614
  0.4881  0.4881  0.4931  0.4931  0.2526  0.3265  0.3265  0.2988  0.2988  0.3098
  0.3810  0.3810  0.4074  0.4074  0.3802  0.4019

  free energy =  -0.142891247619E+04  energy without entropy=  -0.142890638896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4528: real time    3.4531
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5894: real time    3.6076

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3908869E-03  (-0.6317361E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.9934821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  2.3353  2.0381  1.9276  1.7862  1.7862  1.6665  1.6665  1.1596  1.1596  1.1366
  1.1366  0.9147  0.9147  0.5996  0.5996  0.7059  0.7059  0.4636  0.4636  0.5969
  0.3232  0.3232  0.2440  0.4489  0.4489  0.4912  0.4912  0.5094  0.5094  0.3863
  0.3863  0.4143  0.3341  0.3341  0.3374  0.3374  0.3253

  free energy =  -0.142891286707E+04  energy without entropy=  -0.142890680344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1554(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0597
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.3632: real time    2.3634
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4244: real time    2.4499

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2851580E-04  (-0.7015431E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.9934821 magnetization 

  free energy =  -0.142891289559E+04  energy without entropy=  -0.142890683932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17432.90043-16955.15302-17113.94792  -134.48865  -175.10466  -128.60538
  Hartree  2387.70996  2696.98926  2626.70257  -145.78561  -203.13234  -143.21941
  E(xc)   -3999.67876 -3999.97165 -3995.20817     1.23425     0.72132     0.13196
  Local    2766.85846  1987.49066  2214.28889   288.76208   380.87773   275.95722
  n-local -2694.60722 -2694.60722 -2694.60722     0.00000     0.00000     0.00000
  augment  1407.63142  1407.63142  1407.63142     0.00000     0.00000     0.00000
  Kinetic 10545.81657 10528.99460 10527.97665    -5.50187    -9.27777     0.16434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.19851    -4.25741    -2.79526     4.22021    -5.91572     4.42873
  in kB       3.69281    -3.02429    -1.98564     2.99786    -4.20228     3.14598
  external pressure =       -0.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.50 kB
  total pressure  =     18.06 kB
  Total+kin.    23.997      16.098      14.075       0.798      -3.512       3.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.91289559 eV

  energy  without entropy=    -1428.90683932  energy(sigma->0) =    -1428.91087683
 
 d Force =-0.7416279E+00[-0.872E+00,-0.611E+00]  d Energy =-0.7418629E+00 0.235E-03
 d Force =-0.8088852E+01[-0.101E+02,-0.604E+01]  d Ewald  =-0.8089861E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0095
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.912896  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.514208 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5341: real time    0.6512
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4634.30       4588.03

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.014
     LOOP+:  cpu time   15.6386: real time   15.9785


--------------------------------------- Iteration   1555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0608
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7647: real time    3.7656
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8919: real time    3.9165

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6843076E+00  (-0.6483590E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0197958 magnetization 

  free energy =  -0.142822855946E+04  energy without entropy=  -0.142821525519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0647
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6213: real time    3.6217
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0579: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.7820

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1079766E-01  (-0.1161503E-01)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0174824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  2.3337  2.0327  1.7852  1.7852  1.8541  1.7669  1.7669  1.1599  1.1599  1.1391
  1.1391  0.8704  0.8704  0.9121  0.9121  0.7049  0.7049  0.6280  0.6280  0.4609
  0.4609  0.6092  0.2608  0.2608  0.4923  0.4923  0.4113  0.4113  0.3780  0.3780
  0.4560  0.4147  0.4147  0.3404  0.3404  0.3059  0.3310  0.3480  0.4045

  free energy =  -0.142823935712E+04  energy without entropy=  -0.142822607781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0930: real time    0.1314
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4962: real time    3.4967
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6827: real time    3.7231

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4718109E-03  (-0.6651136E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0179728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2032  2.0807  2.0807  1.9089  1.5575  1.3170  1.1043  1.1043  0.8749  0.8749
  1.0174  1.0174  0.9309  0.8216  0.8216  0.6666  0.2308  0.2308  0.5996  0.5996
  0.4655  0.4655  0.3895  0.3895  0.5141  0.5141  0.5207  0.2943  0.4111  0.4111
  0.3811  0.3811  0.3588  0.3588  0.3690

  free energy =  -0.142823982893E+04  energy without entropy=  -0.142822642730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1555(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0595
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.4425: real time    2.4427
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5040: real time    2.5298

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3608719E-04  (-0.8260671E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0179728 magnetization 

  free energy =  -0.142823986502E+04  energy without entropy=  -0.142822658138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17418.64501-16971.59354-17104.50975  -136.79187  -173.51773  -130.29092
  Hartree  2398.46685  2686.09261  2633.22576  -148.23536  -200.17429  -145.76863
  E(xc)   -4000.19908 -4000.49551 -3995.91300     1.05720     0.79535     0.05911
  Local    2743.31609  2016.17517  2200.37928   293.72002   376.73813   280.66546
  n-local -2695.65570 -2695.65570 -2695.65570     0.00000     0.00000     0.00000
  augment  1407.48821  1407.48821  1407.48821     0.00000     0.00000     0.00000
  Kinetic 10547.97614 10531.55976 10530.65327    -5.57386    -9.86573    -0.29434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.11603    -2.06047     0.03660     4.17613    -6.02427     4.37068
  in kB       5.05493    -1.46367     0.02600     2.96655    -4.27939     3.10475
  external pressure =        1.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =     19.72 kB
  Total+kin.    25.314      17.625      16.212       0.667      -3.544       3.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.23986502 eV

  energy  without entropy=    -1428.22658138  energy(sigma->0) =    -1428.23543714
 
 d Force =-0.6726503E+00[-0.802E+00,-0.543E+00]  d Energy =-0.6730306E+00 0.380E-03
 d Force =-0.7252516E+01[-0.927E+01,-0.523E+01]  d Ewald  =-0.7253421E+01 0.905E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0086
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.239865  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.841178 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5297: real time    0.5810
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4638.38       4587.61

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.7975: real time   16.0609


--------------------------------------- Iteration   1556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0810
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7940: real time    3.7944
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9206: real time    3.9648

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6043676E+00  (-0.5805153E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0369529 magnetization 

  free energy =  -0.142763546138E+04  energy without entropy=  -0.142761289982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6345: real time    3.6349
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7714: real time    3.7923

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9772593E-02  (-0.1050385E-01)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0342655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.2547  2.0540  2.0540  1.8749  1.7321  1.3416  0.9320  0.9320  1.0998  1.0998
  0.9908  0.9908  0.9473  0.9473  0.8384  0.8384  0.6836  0.6836  0.7098  0.5149
  0.5149  0.2361  0.2361  0.3785  0.3785  0.5688  0.4367  0.4367  0.2858  0.4739
  0.3371  0.3371  0.3807  0.3807  0.3472  0.4073  0.3882

  free energy =  -0.142764523397E+04  energy without entropy=  -0.142762257374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0614
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4334: real time    3.4339
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5628: real time    3.5901

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4112599E-03  (-0.6043346E-03)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0368994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2545  1.9374  1.9374  1.9442  1.9442  1.2758  0.9360  0.9360  1.1138  1.1138
  1.0309  1.0309  0.9946  0.9946  0.9027  0.9027  0.7921  0.6696  0.6696  0.5039
  0.5039  0.5648  0.2349  0.2349  0.3568  0.3568  0.4227  0.4227  0.3844  0.3844
  0.4674  0.3064  0.3390  0.3390  0.3391  0.4052  0.3806  0.3806

  free energy =  -0.142764564523E+04  energy without entropy=  -0.142762323455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1556(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0839
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2742: real time    2.2745
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3544: real time    2.3852

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3029706E-04  (-0.6872509E-04)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0368994 magnetization 

  free energy =  -0.142764567553E+04  energy without entropy=  -0.142762319967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5527: real time    0.5531
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17404.40227-16989.35175-17094.77732  -139.22876  -173.78094  -131.54076
  Hartree  2409.74840  2674.62192  2639.10507  -150.56320  -197.80655  -147.93220
  E(xc)   -4000.61953 -4000.93856 -3996.58045     0.88526     0.87097    -0.01278
  Local    2719.08908  2046.57803  2186.71545   298.64563   374.95930   284.48164
  n-local -2696.60622 -2696.60622 -2696.60622     0.00000     0.00000     0.00000
  augment  1407.37811  1407.37811  1407.37811     0.00000     0.00000     0.00000
  Kinetic 10549.65447 10533.91733 10533.08682    -5.60463   -10.35163    -0.69899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.61057    -0.03261     2.68997     4.13430    -6.10886     4.29691
  in kB       6.11659    -0.02316     1.91084     2.93683    -4.33948     3.05235
  external pressure =        2.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =     21.20 kB
  Total+kin.    26.313      19.007      18.271       0.544      -3.577       3.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.64567553 eV

  energy  without entropy=    -1427.62319967  energy(sigma->0) =    -1427.63818357
 
 d Force =-0.5939232E+00[-0.722E+00,-0.465E+00]  d Energy =-0.5941895E+00 0.266E-03
 d Force =-0.6216393E+01[-0.821E+01,-0.422E+01]  d Ewald  =-0.6217208E+01 0.815E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0076
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.645676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.246988 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5233: real time    0.5761
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36885.52 KBytes
  max/ min on nodes  :       4635.98       4588.59

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.5356: real time   15.7824


--------------------------------------- Iteration   1557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0649
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time    3.7664: real time    3.7670
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8945: real time    3.9229

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5159235E+00  (-0.4705349E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0539753 magnetization 

  free energy =  -0.142712972169E+04  energy without entropy=  -0.142709740443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0618
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6185: real time    3.6188
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7488: real time    3.7772

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8920048E-02  (-0.9754798E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0509756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8278
  2.2395  2.1239  2.1239  1.7044  1.5990  1.3829  1.2458  1.2458  0.9313  0.9313
  1.0805  1.0805  1.0601  0.8213  0.8057  0.8057  0.5731  0.5731  0.5407  0.5407
  0.4643  0.4643  0.4110  0.4110  0.2520  0.2520  0.3747  0.3747  0.2982  0.3256
  0.3256  0.4422  0.4193  0.3672  0.3808

  free energy =  -0.142713864174E+04  energy without entropy=  -0.142710629528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0610
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5098: real time    3.5101
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6392: real time    3.6657

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3408382E-03  (-0.6215477E-03)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0525285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8265
  2.2378  2.1473  2.1473  1.6933  1.4919  1.4919  1.3211  1.3211  1.0808  1.0808
  0.9368  0.9368  1.0603  0.8746  0.7818  0.7818  0.6527  0.6527  0.4777  0.4777
  0.5300  0.4053  0.4053  0.4755  0.4755  0.2468  0.2468  0.3887  0.3887  0.4331
  0.4331  0.3206  0.3206  0.3139  0.3431  0.3819

  free energy =  -0.142713898258E+04  energy without entropy=  -0.142710673212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1557(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0621
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4019: real time    2.4022
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4718: real time    2.4912

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.9395008E-06  (-0.8214793E-04)
 number of electron     895.9999802 magnetization 
 augmentation part      200.0525285 magnetization 

  free energy =  -0.142713898352E+04  energy without entropy=  -0.142710669040E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5559: real time    0.5563
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17390.23478-17008.27100-17085.01578  -141.75224  -175.97646  -132.35761
  Hartree  2420.50339  2662.39335  2645.32530  -152.90736  -196.29393  -149.52318
  E(xc)   -4000.95174 -4001.32562 -3997.21288     0.71889     0.93780    -0.08055
  Local    2695.19819  2078.57236  2172.37081   303.59110   375.74349   287.19198
  n-local -2697.32248 -2697.32248 -2697.32248     0.00000     0.00000     0.00000
  augment  1407.24336  1407.24336  1407.24336     0.00000     0.00000     0.00000
  Kinetic 10550.78908 10536.03570 10535.21162    -5.57540   -10.67589    -1.04811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.59355     1.69419     4.96847     4.07499    -6.26499     4.18254
  in kB       6.81486     1.20348     3.52939     2.89471    -4.45039     2.97110
  external pressure =        3.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     22.40 kB
  Total+kin.    26.930      20.155      20.109       0.418      -3.680       3.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.13898352 eV

  energy  without entropy=    -1427.10669040  energy(sigma->0) =    -1427.12821915
 
 d Force =-0.5063814E+00[-0.634E+00,-0.379E+00]  d Energy =-0.5066920E+00 0.311E-03
 d Force =-0.5009172E+01[-0.699E+01,-0.303E+01]  d Ewald  =-0.5009892E+01 0.720E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0065
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.138984  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.740296 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5299: real time    0.5858
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36881.44 KBytes
  max/ min on nodes  :       4635.42       4587.75

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time   15.7013: real time   15.9280


--------------------------------------- Iteration   1558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0973
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7967: real time    3.7970
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9221: real time    3.9841

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4218153E+00  (-0.5086513E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      200.0646808 magnetization 

  free energy =  -0.142671716731E+04  energy without entropy=  -0.142667648827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0605
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6297: real time    3.6301
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7676: real time    3.7862

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8509669E-02  (-0.9372309E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      200.0631141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8246
  2.2390  2.1172  2.1172  1.6908  1.5883  1.3968  1.3516  1.3516  1.1581  1.1581
  1.1935  1.0272  1.0272  0.7539  0.7539  0.8951  0.7408  0.7408  0.4935  0.4935
  0.6117  0.4469  0.4469  0.4114  0.4114  0.2498  0.2498  0.4882  0.4882  0.4144
  0.4144  0.3012  0.3012  0.3149  0.3483  0.3483  0.4177  0.3815

  free energy =  -0.142672567698E+04  energy without entropy=  -0.142668509373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4606: real time    3.4611
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5891: real time    3.6151

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3536935E-03  (-0.5402803E-03)
 number of electron     895.9999781 magnetization 
 augmentation part      200.0646904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8288
  2.2019  2.1752  2.1752  1.7880  1.5258  1.4222  1.3699  1.3699  1.1990  1.1990
  1.1930  1.0419  1.0419  0.8505  0.8505  0.8960  0.7449  0.7449  0.5853  0.4833
  0.4833  0.5386  0.5386  0.4809  0.4809  0.4131  0.4131  0.2505  0.2505  0.3586
  0.3586  0.3000  0.3000  0.4197  0.4197  0.3727  0.3727  0.3336  0.3813

  free energy =  -0.142672603067E+04  energy without entropy=  -0.142668572543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1558(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0615
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2850: real time    2.2853
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3469: real time    2.3743

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1639166E-04  (-0.7164474E-04)
 number of electron     895.9999781 magnetization 
 augmentation part      200.0646904 magnetization 

  free energy =  -0.142672604707E+04  energy without entropy=  -0.142668553011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.1990: real time    0.1991
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17376.17247-17028.18268-17075.49399  -144.30647  -180.14187  -132.76879
  Hartree  2431.23868  2649.13475  2650.62910  -154.92080  -195.73055  -150.61654
  E(xc)   -4001.16193 -4001.61345 -3997.77897     0.55913     0.99353    -0.14611
  Local    2671.10695  2112.24625  2158.83859   308.16327   379.23498   288.93619
  n-local -2697.98101 -2697.98101 -2697.98101     0.00000     0.00000     0.00000
  augment  1407.16566  1407.16566  1407.16566     0.00000     0.00000     0.00000
  Kinetic 10551.54545 10537.96454 10537.18450    -5.47808   -10.81404    -1.34471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.10985     3.10257     6.93240     4.01705    -6.45795     4.06004
  in kB       7.18162     2.20394     4.92449     2.85355    -4.58746     2.88408
  external pressure =        4.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     23.34 kB
  Total+kin.    27.196      21.064      21.761       0.304      -3.829       3.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.72604707 eV

  energy  without entropy=    -1426.68553011  energy(sigma->0) =    -1426.71254141
 
 d Force =-0.4125216E+00[-0.540E+00,-0.285E+00]  d Energy =-0.4129365E+00 0.415E-03
 d Force =-0.3671882E+01[-0.564E+01,-0.171E+01]  d Ewald  =-0.3672504E+01 0.622E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.726047  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.327360 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5254: real time    0.5798
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4633.73       4583.95

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5769: real time   15.8336


--------------------------------------- Iteration   1559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0568
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7801: real time    3.7805
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9071: real time    3.9271

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3239347E+00  (-0.4851388E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      200.0771723 magnetization 

  free energy =  -0.142640209598E+04  energy without entropy=  -0.142635669690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0591
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6551: real time    3.6554
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8079

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7948813E-02  (-0.8772401E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      200.0727826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8291
  2.2235  2.1358  2.0237  1.7020  1.7020  1.5094  1.5094  1.3334  1.3334  0.9970
  0.9970  0.8499  0.8499  0.9203  0.7904  0.6907  0.6907  0.5364  0.5364  0.2493
  0.2493  0.4152  0.4152  0.4898  0.4898  0.4546  0.4546  0.4487  0.4487  0.3761
  0.3761  0.3026  0.3026  0.3339  0.3628  0.3463

  free energy =  -0.142641004479E+04  energy without entropy=  -0.142636477969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0613
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4172: real time    3.4177
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5553: real time    3.5743

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2951317E-03  (-0.5388241E-03)
 number of electron     895.9999759 magnetization 
 augmentation part      200.0732741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8227
  2.2012  2.1577  2.1577  1.6706  1.6706  1.5358  1.5358  1.3077  1.3077  1.0002
  1.0002  0.9080  0.9080  0.9295  0.7888  0.6700  0.6700  0.5351  0.5351  0.5211
  0.5211  0.4622  0.4622  0.2295  0.2295  0.3754  0.3754  0.3045  0.3045  0.3148
  0.4520  0.4068  0.4068  0.4158  0.4158  0.4032  0.3481

  free energy =  -0.142641033993E+04  energy without entropy=  -0.142636507798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1559(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0602
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2858: real time    2.2860
       DOS:  cpu time    0.0018: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    2.3553: real time    2.3814

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2758762E-04  (-0.6061892E-04)
 number of electron     895.9999759 magnetization 
 augmentation part      200.0732741 magnetization 

  free energy =  -0.142641036751E+04  energy without entropy=  -0.142636516399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5636: real time    0.5639
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.20278-17048.91699-17066.48111  -146.82590  -186.26855  -132.82333
  Hartree  2441.86458  2635.56833  2655.31237  -156.59093  -196.15439  -151.37355
  E(xc)   -4001.27302 -4001.81603 -3998.29316     0.39789     1.04062    -0.20186
  Local    2646.97503  2146.90060  2146.17665   312.22472   385.50790   289.99583
  n-local -2698.52765 -2698.52765 -2698.52765     0.00000     0.00000     0.00000
  augment  1407.11787  1407.11787  1407.11787     0.00000     0.00000     0.00000
  Kinetic 10551.87341 10539.54130 10538.87457    -5.25442   -10.78056    -1.61136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.19596     4.23594     8.54806     3.95135    -6.65498     3.98572
  in kB       7.24278     3.00903     6.07218     2.80688    -4.72742     2.83129
  external pressure =        5.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     24.03 kB
  Total+kin.    27.138      21.770      23.196       0.200      -4.003       2.976


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.41036751 eV

  energy  without entropy=    -1426.36516399  energy(sigma->0) =    -1426.39529967
 
 d Force =-0.3152785E+00[-0.443E+00,-0.188E+00]  d Energy =-0.3156796E+00 0.401E-03
 d Force =-0.2247733E+01[-0.421E+01,-0.282E+00]  d Ewald  =-0.2248251E+01 0.518E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.410368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.011680 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5221: real time    0.5761
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4629.38       4584.38

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5395: real time   15.7683


--------------------------------------- Iteration   1560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1132
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7686: real time    3.7688
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9717

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2267089E+00  (-0.4984074E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      200.0803845 magnetization 

  free energy =  -0.142618363106E+04  energy without entropy=  -0.142613805750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6643: real time    3.6646
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7939: real time    3.8283

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8286577E-02  (-0.9055595E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      200.0775314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8251
  2.1955  2.1567  2.1567  1.7726  1.7726  1.4833  1.4833  1.2562  1.2562  0.9820
  0.9820  0.9971  0.9971  0.9761  0.8304  0.8304  0.7249  0.7249  0.7064  0.5208
  0.5208  0.4470  0.4470  0.5055  0.2454  0.2454  0.4283  0.4283  0.4496  0.4496
  0.4454  0.2991  0.2991  0.3811  0.3811  0.3212  0.3588  0.3588  0.3604

  free energy =  -0.142619191764E+04  energy without entropy=  -0.142614628852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4234: real time    3.4237
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5615: real time    3.5820

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3736997E-03  (-0.5218786E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      200.0784261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.0731  2.0731  1.8210  1.8210  1.4940  1.4940  1.3004  1.3004  1.0707  1.0707
  0.9478  0.9478  0.8396  0.8396  0.7393  0.7393  0.5782  0.5782  0.4640  0.4640
  0.3837  0.3837  0.4864  0.4864  0.4853  0.4853  0.2532  0.2905  0.2905  0.3223
  0.3223  0.3779  0.3779  0.3685  0.3835

  free energy =  -0.142619229134E+04  energy without entropy=  -0.142614652834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1560(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0614
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.2696: real time    2.2698
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3399: real time    2.3571

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3228409E-04  (-0.6140378E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      200.0784261 magnetization 

  free energy =  -0.142619232362E+04  energy without entropy=  -0.142614665695E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0636: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.27436-17070.30657-17058.23163  -149.24095  -194.29889  -132.59061
  Hartree  2452.38251  2621.53578  2659.40834  -157.90834  -197.60095  -151.77026
  E(xc)   -4001.27977 -4001.93300 -3998.74064     0.24046     1.06928    -0.25067
  Local    2622.75757  2182.45552  2134.57891   315.70522   394.48397   290.38159
  n-local -2698.93194 -2698.93194 -2698.93194     0.00000     0.00000     0.00000
  augment  1407.10299  1407.10299  1407.10299     0.00000     0.00000     0.00000
  Kinetic 10551.81673 10540.76243 10540.26236    -4.94117   -10.55193    -1.84823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.94226     5.05373     9.81690     3.85523    -6.89852     3.92182
  in kB       7.06257     3.58996     6.97352     2.73859    -4.90042     2.78590
  external pressure =        5.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     24.49 kB
  Total+kin.    26.822      22.247      24.405       0.092      -4.233       2.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.19232362 eV

  energy  without entropy=    -1426.14665695  energy(sigma->0) =    -1426.17710140
 
 d Force =-0.2179366E+00[-0.347E+00,-0.892E-01]  d Energy =-0.2180439E+00 0.107E-03
 d Force =-0.7881950E+00[-0.276E+01, 0.119E+01]  d Ewald  =-0.7885982E+00 0.403E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.192324  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.793636 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5173: real time    0.5649
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36877.78 KBytes
  max/ min on nodes  :       4627.97       4589.30

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.5093: real time   15.7689


--------------------------------------- Iteration   1561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0562
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6898: real time    3.6902
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8175: real time    3.8384

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1313682E+00  (-0.4984281E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      200.0827259 magnetization 

  free energy =  -0.142606092314E+04  energy without entropy=  -0.142601884958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0761: real time    0.1232
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6195: real time    3.6202
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0070: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7911: real time    3.8405

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7523707E-02  (-0.8221178E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      200.0793746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1268  2.0186  1.8455  1.8455  1.4966  1.4966  1.4133  1.2230  1.0624  1.0624
  0.9934  0.9934  0.9396  0.9396  0.7489  0.7489  0.6418  0.6418  0.4815  0.4815
  0.4098  0.4098  0.5209  0.4900  0.4900  0.4184  0.4184  0.2487  0.2756  0.2756
  0.3791  0.3791  0.3461  0.3461  0.3415  0.4000  0.3788

  free energy =  -0.142606844685E+04  energy without entropy=  -0.142602687338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0845
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.2778: real time    3.2783
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4202: real time    3.4605

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3009482E-03  (-0.4646826E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      200.0793171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1326  2.0014  1.8021  1.8021  1.5325  1.5325  1.4448  1.1949  1.0595  1.0595
  1.0634  1.0634  0.9143  0.9143  0.7316  0.7316  0.5370  0.5370  0.6076  0.6076
  0.4348  0.4348  0.5483  0.5038  0.5038  0.3965  0.3965  0.2464  0.2860  0.3200
  0.3200  0.3065  0.3956  0.3956  0.3875  0.3875  0.3689  0.3908

  free energy =  -0.142606874780E+04  energy without entropy=  -0.142602682908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1561(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0869
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.2156: real time    2.2159
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2910: real time    2.3302

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3659711E-04  (-0.5568261E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      200.0793171 magnetization 

  free energy =  -0.142606878439E+04  energy without entropy=  -0.142602692153E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5558: real time    0.5563
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.29650-17092.19161-17050.97777  -151.48291  -204.12808  -132.15909
  Hartree  2463.12742  2607.05546  2662.80328  -158.97273  -199.94812  -151.76942
  E(xc)   -4001.18978 -4001.96339 -3999.11725     0.08830     1.08465    -0.29212
  Local    2598.01220  2218.79415  2124.42895   318.65689   406.02815   290.13587
  n-local -2699.21339 -2699.21339 -2699.21339     0.00000     0.00000     0.00000
  augment  1407.11585  1407.11585  1407.11585     0.00000     0.00000     0.00000
  Kinetic 10551.43953 10541.59848 10541.31425    -4.55542   -10.20115    -2.05367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.36385     5.56406    10.72243     3.73412    -7.16455     3.86157
  in kB       6.65169     3.95248     7.61676     2.65256    -5.08940     2.74310
  external pressure =        6.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     24.71 kB
  Total+kin.    26.263      22.507      25.368      -0.012      -4.502       2.956


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.06878439 eV

  energy  without entropy=    -1426.02692153  energy(sigma->0) =    -1426.05483010
 
 d Force =-0.1234059E+00[-0.253E+00, 0.664E-02]  d Energy =-0.1235392E+00 0.133E-03
 d Force = 0.6533863E+00[-0.134E+01, 0.265E+01]  d Ewald  = 0.6530791E+00 0.307E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.068784  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.670097 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5231: real time    0.5713
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4627.83       4587.89

    ORTHCH:  cpu time    0.2507: real time    0.2507
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.2484: real time   15.5074


--------------------------------------- Iteration   1562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0566
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7278: real time    3.7284
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8551: real time    3.8761

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4295171E-01  (-0.5184594E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      200.0820423 magnetization 

  free energy =  -0.142602579609E+04  energy without entropy=  -0.142599134679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6139: real time    3.6143
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0630: real time    0.0635
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7462: real time    3.7741

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7329398E-02  (-0.7991813E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      200.0736766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.1369  2.1369  1.6074  1.6074  1.5460  1.5460  1.2318  1.1349  1.1349  0.8869
  0.8869  0.9648  0.9648  0.9456  0.7627  0.6435  0.6435  0.5240  0.5240  0.4596
  0.4596  0.1994  0.5105  0.3711  0.3711  0.3055  0.3055  0.2821  0.4339  0.4339
  0.3878  0.3878  0.3467  0.4087  0.3843

  free energy =  -0.142603312548E+04  energy without entropy=  -0.142599867809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0819
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2838: real time    3.2842
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0623: real time    0.0625
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.4389: real time    3.4635

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3073945E-03  (-0.4565023E-03)
 number of electron     895.9999913 magnetization 
 augmentation part      200.0758732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.1544  2.1272  1.6577  1.6577  1.5002  1.5002  1.2229  1.2229  1.1365  1.0918
  1.0918  0.9240  0.9240  0.8146  0.7758  0.6512  0.6512  0.1990  0.4619  0.4619
  0.5600  0.5600  0.3837  0.3837  0.3052  0.3052  0.3102  0.3102  0.4678  0.4678
  0.4253  0.4253  0.3843  0.3843  0.4193  0.3696

  free energy =  -0.142603343288E+04  energy without entropy=  -0.142599903299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1562(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.0854
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.1853: real time    2.1855
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2439: real time    2.2980

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2029469E-04  (-0.5842630E-04)
 number of electron     895.9999913 magnetization 
 augmentation part      200.0758732 magnetization 

  free energy =  -0.142603345317E+04  energy without entropy=  -0.142599901772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5556: real time    0.5568
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0663: real time    0.0666
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.14479-17114.42505-17044.91950  -153.48568  -215.60531  -131.62934
  Hartree  2473.70389  2592.26760  2665.06784  -159.56037  -203.29003  -151.40927
  E(xc)   -4001.02330 -4001.91180 -3999.42947    -0.05974     1.08660    -0.32328
  Local    2572.93896  2255.57271  2116.24958   320.82624   420.11487   289.39208
  n-local -2699.31863 -2699.31863 -2699.31863     0.00000     0.00000     0.00000
  augment  1407.12563  1407.12563  1407.12563     0.00000     0.00000     0.00000
  Kinetic 10550.79900 10542.01943 10542.00928    -4.10525    -9.73755    -2.23841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.44928     5.69842    11.15326     3.61521    -7.43143     3.79179
  in kB       6.00202     4.04792     7.92281     2.56809    -5.27897     2.69353
  external pressure =        5.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     24.65 kB
  Total+kin.    25.457      22.503      25.994      -0.090      -4.792       2.943


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.03345317 eV

  energy  without entropy=    -1425.99901772  energy(sigma->0) =    -1426.02197469
 
 d Force =-0.3504424E-01[-0.168E+00, 0.975E-01]  d Energy =-0.3533122E-01 0.287E-03
 d Force = 0.2023310E+01[ 0.406E-02, 0.404E+01]  d Ewald  = 0.2023097E+01 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0761: real time    0.0949


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.033453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.634766 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5289: real time    0.5988
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4627.69       4588.03

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.2086: real time   15.4767


--------------------------------------- Iteration   1563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0585
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7392: real time    3.7395
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8656: real time    3.8880

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3658908E-01  (-0.4934262E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      200.0727504 magnetization 

  free energy =  -0.142607002196E+04  energy without entropy=  -0.142604480362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0610
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6590: real time    3.6594
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7969: real time    3.8150

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6627233E-02  (-0.7289358E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      200.0680135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1062  2.1062  1.5939  1.5939  1.6306  1.6306  1.2973  1.2973  0.9903  0.9903
  1.1105  1.0923  1.0923  0.9143  0.7947  0.6753  0.6753  0.6350  0.6350  0.6102
  0.4661  0.4661  0.2346  0.4066  0.4066  0.2967  0.2967  0.3964  0.3964  0.4599
  0.4599  0.2855  0.3897  0.3897  0.3282  0.3730  0.3730  0.3989

  free energy =  -0.142607664919E+04  energy without entropy=  -0.142605139045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4164: real time    3.4167
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5432: real time    3.5782

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2610161E-03  (-0.4425414E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      200.0701277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1017  2.1017  1.6280  1.6280  1.5534  1.5534  1.3543  1.3543  1.1042  1.1042
  1.1057  0.9685  0.9685  0.9173  0.8430  0.7301  0.7301  0.6419  0.6419  0.4660
  0.4660  0.4981  0.4981  0.2336  0.5183  0.3978  0.3978  0.3043  0.3043  0.3756
  0.3756  0.4575  0.4575  0.3149  0.3149  0.3870  0.3870  0.3940  0.3676

  free energy =  -0.142607691021E+04  energy without entropy=  -0.142605198436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1563(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1620: real time    2.1622
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2316: real time    2.2536

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1312990E-04  (-0.4983758E-04)
 number of electron     895.9999991 magnetization 
 augmentation part      200.0701277 magnetization 

  free energy =  -0.142607692334E+04  energy without entropy=  -0.142605186226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0423
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.67138-17136.87034-17040.21988  -155.18985  -228.54279  -131.11057
  Hartree  2484.33096  2577.46666  2666.42115  -159.90877  -207.37591  -150.97984
  E(xc)   -4000.77405 -4001.77218 -3999.65816    -0.19888     1.07123    -0.34430
  Local    2547.29433  2292.42625  2110.11383   322.39541   436.30531   288.56751
  n-local -2699.32941 -2699.32941 -2699.32941     0.00000     0.00000     0.00000
  augment  1407.17870  1407.17870  1407.17870     0.00000     0.00000     0.00000
  Kinetic 10550.00517 10542.06167 10542.35932    -3.64003    -9.18152    -2.39744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.40284     5.52987    11.23406     3.45789    -7.72367     3.73537
  in kB       5.25867     3.92819     7.98021     2.45634    -5.48657     2.65345
  external pressure =        5.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     24.40 kB
  Total+kin.    24.556      22.289      26.362      -0.169      -5.122       2.936


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.07692334 eV

  energy  without entropy=    -1426.05186226  energy(sigma->0) =    -1426.06856965
 
 d Force = 0.4383760E-01[-0.917E-01, 0.179E+00]  d Energy = 0.4347017E-01 0.367E-03
 d Force = 0.3272996E+01[ 0.122E+01, 0.533E+01]  d Ewald  = 0.3272824E+01 0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.076923  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.678236 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5293: real time    0.6017
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4629.94       4587.19

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3835: real time   15.6361


--------------------------------------- Iteration   1564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1160
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.7710: real time    3.7715
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8968: real time    3.9791

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1030566E+00  (-0.4834488E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      200.0667049 magnetization 

  free energy =  -0.142617996685E+04  energy without entropy=  -0.142616472817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0799
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6762: real time    3.6765
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time    3.8046: real time    3.8531

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7299922E-02  (-0.7960678E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      200.0604390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.0993  2.0993  1.7432  1.7432  1.6720  1.3778  1.2370  1.2370  1.1636  0.9868
  0.9868  0.9907  0.9907  0.7690  0.7690  0.6674  0.6674  0.2219  0.4301  0.4301
  0.5567  0.4586  0.4586  0.2990  0.2990  0.4977  0.4977  0.2864  0.3115  0.3884
  0.3884  0.4264  0.4264  0.3968  0.3968  0.3725

  free energy =  -0.142618726677E+04  energy without entropy=  -0.142617206078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0760
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4101: real time    3.4104
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5404: real time    3.5828

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2788178E-03  (-0.4712727E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      200.0610096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.0857  2.0857  1.7726  1.7104  1.7104  1.2527  1.2527  1.3216  1.2226  0.9858
  0.9858  1.0031  1.0031  0.7899  0.7899  0.7110  0.7110  0.4595  0.4595  0.5592
  0.5592  0.2232  0.3917  0.3917  0.2935  0.2935  0.4345  0.4345  0.2979  0.3433
  0.3433  0.4057  0.4057  0.4672  0.4672  0.3487  0.3955

  free energy =  -0.142618754559E+04  energy without entropy=  -0.142617241409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1564(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0759
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2891: real time    2.2895
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3651: real time    2.3934

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2124537E-04  (-0.5647763E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      200.0610096 magnetization 

  free energy =  -0.142618756683E+04  energy without entropy=  -0.142617238865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.71908-17159.39869-17037.00390  -156.54573  -242.72353  -130.71536
  Hartree  2494.51777  2562.74060  2666.85363  -159.60056  -212.53973  -150.37312
  E(xc)   -4000.46125 -4001.55319 -3999.81168    -0.32614     1.03734    -0.35561
  Local    2521.44760  2329.15159  2106.09910   322.94995   454.77676   287.66121
  n-local -2699.23511 -2699.23511 -2699.23511     0.00000     0.00000     0.00000
  augment  1407.25710  1407.25710  1407.25710     0.00000     0.00000     0.00000
  Kinetic 10549.07658 10541.72288 10542.35021    -3.19717    -8.55450    -2.52860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.25212     5.05370    10.87787     3.28035    -8.00366     3.68852
  in kB       4.44124     3.58994     7.72719     2.33022    -5.68547     2.62017
  external pressure =        5.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     23.95 kB
  Total+kin.    23.585      21.862      26.403      -0.236      -5.460       2.930


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.18756683 eV

  energy  without entropy=    -1426.17238865  energy(sigma->0) =    -1426.18250744
 
 d Force = 0.1109332E+00[-0.280E-01, 0.250E+00]  d Energy = 0.1106435E+00 0.290E-03
 d Force = 0.4360259E+01[ 0.227E+01, 0.645E+01]  d Ewald  = 0.4360146E+01 0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.187567  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.788879 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5299: real time    0.5819
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36882.14 KBytes
  max/ min on nodes  :       4632.47       4587.75

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.5662: real time   15.8863


--------------------------------------- Iteration   1565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0830
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7615: real time    3.7619
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8885: real time    3.9350

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1560096E+00  (-0.5707270E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      200.0554227 magnetization 

  free energy =  -0.142634355514E+04  energy without entropy=  -0.142633751922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0585
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6580: real time    3.6584
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8531528E-02  (-0.9215788E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      200.0485564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1391  2.1391  1.7903  1.7903  1.7438  1.2431  1.2431  1.2879  1.2879  1.0574
  1.0574  0.9607  0.9607  0.8061  0.8061  0.7440  0.7440  0.6228  0.6228  0.4827
  0.4827  0.4312  0.4312  0.2216  0.5190  0.5190  0.3051  0.3051  0.2821  0.2821
  0.4484  0.4484  0.4081  0.4081  0.3120  0.4179  0.4179  0.3709  0.4022

  free energy =  -0.142635208667E+04  energy without entropy=  -0.142634634678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0588
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4313: real time    3.4317
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5592: real time    3.5851

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3634567E-03  (-0.5201231E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      200.0500035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  1.9680  1.8386  1.7435  1.6444  1.6444  1.3076  1.3076  1.1776  1.1776  0.9942
  0.9942  0.8999  0.8999  0.6494  0.6494  0.6289  0.2409  0.2409  0.5429  0.5429
  0.4696  0.4696  0.4475  0.4475  0.2923  0.2923  0.3954  0.3954  0.4913  0.4913
  0.4610  0.3929  0.3929  0.3562  0.3562

  free energy =  -0.142635245013E+04  energy without entropy=  -0.142634663441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1565(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0656
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3188: real time    2.3190
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3815: real time    2.4128

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3751333E-04  (-0.6170930E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      200.0500035 magnetization 

  free energy =  -0.142635248764E+04  energy without entropy=  -0.142634668095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5589: real time    0.5593
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.13736-17181.88627-17035.35471  -157.51702  -257.91229  -130.55080
  Hartree  2505.12470  2547.78432  2666.31882  -158.95154  -218.26292  -149.54996
  E(xc)   -4000.10443 -4001.26875 -3999.89124    -0.44244     0.98487    -0.35571
  Local    2494.36203  2365.90632  2104.35460   322.77277   474.79972   286.69409
  n-local -2699.05125 -2699.05125 -2699.05125     0.00000     0.00000     0.00000
  augment  1407.33221  1407.33221  1407.33221     0.00000     0.00000     0.00000
  Kinetic 10548.09593 10541.08660 10541.98219    -2.80251    -7.86217    -2.64009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.99035     4.27169    10.05913     3.05927    -8.25279     3.59752
  in kB       3.54494     3.03443     7.14559     2.17318    -5.86244     2.55553
  external pressure =        4.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     23.29 kB
  Total+kin.    22.546      21.223      26.089      -0.308      -5.792       2.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.35248764 eV

  energy  without entropy=    -1426.34668095  energy(sigma->0) =    -1426.35055208
 
 d Force = 0.1650918E+00[ 0.230E-01, 0.307E+00]  d Energy = 0.1649208E+00 0.171E-03
 d Force = 0.5256511E+01[ 0.312E+01, 0.739E+01]  d Ewald  = 0.5256429E+01 0.819E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.352488  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.953800 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5334: real time    0.5921
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4629.09       4586.91

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.5735: real time   15.8220


--------------------------------------- Iteration   1566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0571
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7725: real time    3.7728
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8993: real time    3.9201

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1973698E+00  (-0.5506193E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      200.0423274 magnetization 

  free energy =  -0.142654981993E+04  energy without entropy=  -0.142655206889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0626
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6232: real time    3.6235
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7595: real time    3.7801

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8444793E-02  (-0.9180860E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      200.0344327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  1.9506  1.9506  1.7283  1.7283  1.5044  1.3943  1.3943  1.2075  1.2075  0.9922
  0.9922  0.9116  0.9116  0.6230  0.6230  0.6919  0.6919  0.6492  0.2599  0.2599
  0.4799  0.4799  0.5799  0.4434  0.4434  0.2719  0.2988  0.3968  0.3968  0.4517
  0.4517  0.3547  0.3547  0.4036  0.4036  0.4743  0.4357

  free energy =  -0.142655826473E+04  energy without entropy=  -0.142656058241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4982: real time    3.4985
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6348: real time    3.6595

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3680835E-03  (-0.5315934E-03)
 number of electron     896.0000301 magnetization 
 augmentation part      200.0352767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.0409  1.8436  1.7737  1.7737  1.5593  1.4480  1.4480  1.1993  1.1993  0.9914
  0.9914  0.9273  0.9273  0.6152  0.6152  0.7486  0.7486  0.6669  0.2559  0.2559
  0.4950  0.4950  0.5668  0.4323  0.4323  0.4568  0.4568  0.3999  0.3999  0.4629
  0.4629  0.4611  0.2789  0.2978  0.3782  0.3782  0.3586  0.3338

  free energy =  -0.142655863281E+04  energy without entropy=  -0.142656094705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1566(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.1065
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3072: real time    2.3074
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3848: real time    2.4402

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2852314E-04  (-0.6219499E-04)
 number of electron     896.0000301 magnetization 
 augmentation part      200.0352767 magnetization 

  free energy =  -0.142655866133E+04  energy without entropy=  -0.142656090959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5688: real time    0.5689
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0642: real time    0.0678
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17258.79099-17204.21111-17035.31640  -158.08274  -273.86140  -130.71448
  Hartree  2515.81745  2533.25010  2664.95008  -157.78445  -224.91257  -148.89786
  E(xc)   -3999.71722 -4000.92640 -3999.90030    -0.54138     0.91707    -0.34733
  Local    2466.38150  2401.98766  2104.92006   321.71851   496.57417   286.13838
  n-local -2698.83060 -2698.83060 -2698.83060     0.00000     0.00000     0.00000
  augment  1407.41009  1407.41009  1407.41009     0.00000     0.00000     0.00000
  Kinetic 10547.07642 10540.19615 10541.29247    -2.51416    -7.14981    -2.69936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.71517     3.24441     8.89393     2.79578    -8.43254     3.47936
  in kB       2.63910     2.30469     6.31788     1.98600    -5.99012     2.47159
  external pressure =        3.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     22.48 kB
  Total+kin.    21.515      20.415      25.498      -0.385      -6.087       2.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.55866133 eV

  energy  without entropy=    -1426.56090959  energy(sigma->0) =    -1426.55941075
 
 d Force = 0.2065890E+00[ 0.620E-01, 0.351E+00]  d Energy = 0.2061737E+00 0.415E-03
 d Force = 0.5939927E+01[ 0.376E+01, 0.812E+01]  d Ewald  = 0.5939845E+01 0.829E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.558661  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.159974 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5266: real time    0.6068
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4629.38       4585.92

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time   15.6271: real time   15.9237


--------------------------------------- Iteration   1567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0740
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7091: real time    3.7094
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0021: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8369: real time    3.8756

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2260103E+00  (-0.5653927E-02)
 number of electron     896.0000298 magnetization 
 augmentation part      200.0260199 magnetization 

  free energy =  -0.142678464310E+04  energy without entropy=  -0.142679416796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0640
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6343: real time    3.6346
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7636: real time    3.7941

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8602198E-02  (-0.9268968E-02)
 number of electron     896.0000298 magnetization 
 augmentation part      200.0208057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.0830  1.8686  1.7871  1.5732  1.5732  1.3465  1.3465  1.2009  1.2009  0.9390
  0.9390  0.8318  0.8318  0.5815  0.5815  0.6410  0.5212  0.5212  0.5978  0.4236
  0.4236  0.2271  0.4929  0.4929  0.3348  0.3348  0.2941  0.4133  0.4133  0.4592
  0.4592  0.3732  0.3732  0.3739  0.3739

  free energy =  -0.142679324530E+04  energy without entropy=  -0.142680233216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0621
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3975: real time    3.3978
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5330: real time    3.5531

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3789398E-03  (-0.5253549E-03)
 number of electron     896.0000298 magnetization 
 augmentation part      200.0205990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.0285  2.0285  1.8350  1.5701  1.5701  1.3619  1.3619  1.2640  1.2640  0.9686
  0.8630  0.8630  0.5892  0.5892  0.7287  0.7287  0.6654  0.4894  0.4894  0.2032
  0.4255  0.4255  0.5212  0.5212  0.2404  0.4267  0.4267  0.4659  0.4659  0.3025
  0.3025  0.3129  0.3761  0.3761  0.3832  0.3832

  free energy =  -0.142679362424E+04  energy without entropy=  -0.142680313885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1567(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0587
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2093: real time    2.2095
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2721: real time    2.2960

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3444261E-04  (-0.6004911E-04)
 number of electron     896.0000298 magnetization 
 augmentation part      200.0205990 magnetization 

  free energy =  -0.142679365868E+04  energy without entropy=  -0.142680306604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5605: real time    0.5616
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.57681-17226.24602-17036.89499  -158.23909  -290.32497  -131.28912
  Hartree  2526.60335  2519.26013  2662.66499  -156.31794  -232.09828  -148.15263
  E(xc)   -3999.31612 -4000.53300 -3999.84537    -0.62783     0.83771    -0.32634
  Local    2437.45082  2437.16035  2107.88517   319.98038   519.48536   285.85293
  n-local -2698.54254 -2698.54254 -2698.54254     0.00000     0.00000     0.00000
  augment  1407.49185  1407.49185  1407.49185     0.00000     0.00000     0.00000
  Kinetic 10546.04684 10539.08158 10540.27817    -2.30883    -6.45185    -2.74784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.52591     2.04089     7.40579     2.48669    -8.55203     3.33700
  in kB       1.79430     1.44976     5.26077     1.76644    -6.07501     2.37047
  external pressure =        2.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     21.56 kB
  Total+kin.    20.567      19.485      24.642      -0.472      -6.348       2.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.79365868 eV

  energy  without entropy=    -1426.80306604  energy(sigma->0) =    -1426.79679447
 
 d Force = 0.2357744E+00[ 0.884E-01, 0.383E+00]  d Energy = 0.2349973E+00 0.777E-03
 d Force = 0.6399626E+01[ 0.417E+01, 0.862E+01]  d Ewald  = 0.6399513E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.793659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.394971 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5321: real time    0.5870
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4629.80       4590.84

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.3567: real time   15.6759


--------------------------------------- Iteration   1568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0729
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7354: real time    3.7357
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8629: real time    3.9004

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2447682E+00  (-0.5398913E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      200.0103300 magnetization 

  free energy =  -0.142703839241E+04  energy without entropy=  -0.142705373108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6508: real time    3.6513
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8062

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8142379E-02  (-0.8824300E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      200.0051177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.0548  1.9515  1.7462  1.6958  1.6958  1.3601  1.3601  1.2345  1.2345  1.1272
  0.8854  0.8854  0.8459  0.8459  0.6463  0.6463  0.6944  0.5278  0.5278  0.4450
  0.4450  0.5398  0.5398  0.2450  0.3998  0.3998  0.4336  0.4336  0.2981  0.3306
  0.3306  0.3598  0.3598  0.3448  0.4086  0.4086  0.4149  0.4038

  free energy =  -0.142704653479E+04  energy without entropy=  -0.142706235974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0671
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3629: real time    3.3632
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4931: real time    3.5291

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3319811E-03  (-0.4724105E-03)
 number of electron     896.0000203 magnetization 
 augmentation part      200.0061931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.0615  1.9427  1.8049  1.6938  1.6938  1.3688  1.3688  1.2450  1.2450  1.1044
  0.8882  0.8882  0.8937  0.8937  0.6494  0.6494  0.6930  0.4895  0.4895  0.4303
  0.4303  0.5050  0.5050  0.5527  0.5527  0.4623  0.4623  0.2503  0.3153  0.3153
  0.2896  0.3669  0.3669  0.3272  0.4198  0.4198  0.4012  0.4012  0.4190

  free energy =  -0.142704686677E+04  energy without entropy=  -0.142706260066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1568(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0756
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2753: real time    2.2755
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3452: real time    2.3761

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4248419E-04  (-0.5453727E-04)
 number of electron     896.0000203 magnetization 
 augmentation part      200.0061931 magnetization 

  free energy =  -0.142704690926E+04  energy without entropy=  -0.142706272535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5617: real time    0.5621
    STRESS:  cpu time    0.1990: real time    0.1991
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.43658-17247.85423-17040.06430  -157.99933  -307.06515  -132.33958
  Hartree  2537.22839  2505.82657  2659.36594  -154.48613  -239.89363  -147.62801
  E(xc)   -3998.89440 -4000.08654 -3999.71153    -0.70205     0.74345    -0.29457
  Local    2407.79808  2471.27518  2113.38419   317.53079   543.39033   286.20870
  n-local -2698.25404 -2698.25404 -2698.25404     0.00000     0.00000     0.00000
  augment  1407.60961  1407.60961  1407.60961     0.00000     0.00000     0.00000
  Kinetic 10545.08829 10537.88652 10539.03370    -2.19881    -5.78624    -2.77969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.50788     0.77159     5.73209     2.14447    -8.61124     3.16685
  in kB       1.07114     0.54811     4.07184     1.52335    -6.11706     2.24960
  external pressure =        1.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     20.63 kB
  Total+kin.    19.769      18.511      23.617      -0.562      -6.573       2.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.04690926 eV

  energy  without entropy=    -1427.06272535  energy(sigma->0) =    -1427.05218129
 
 d Force = 0.2539146E+00[ 0.105E+00, 0.403E+00]  d Energy = 0.2532506E+00 0.664E-03
 d Force = 0.6637315E+01[ 0.437E+01, 0.890E+01]  d Ewald  = 0.6637190E+01 0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1423


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.046909  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.648222 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5264: real time    0.6171
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4630.08       4591.97

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time   15.4581: real time   15.8229


--------------------------------------- Iteration   1569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0692
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8191: real time    3.8195
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9484: real time    3.9792

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2537981E+00  (-0.5612276E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9978631 magnetization 

  free energy =  -0.142730066483E+04  energy without entropy=  -0.142732229666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0857
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6364: real time    3.6367
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.8159

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8783889E-02  (-0.9544956E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9907558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1324  2.1324  1.9223  1.7554  1.4642  1.4642  1.3314  1.3314  1.0252  1.0252
  0.8892  0.8892  0.6707  0.6707  0.7223  0.7223  0.5676  0.5676  0.4160  0.4160
  0.4682  0.4682  0.5500  0.5500  0.4380  0.4380  0.2798  0.2902  0.2902  0.3647
  0.3647  0.3356  0.4100  0.4100  0.3715  0.3715

  free energy =  -0.142730944872E+04  energy without entropy=  -0.142733124618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.1012
    SETDIJ:  cpu time    0.0255: real time    0.0274
     EDDAV:  cpu time    3.4703: real time    3.4706
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6272: real time    3.6670

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3990861E-03  (-0.5326113E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9911038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.1810  2.1810  1.9419  1.7325  1.4855  1.4855  1.3081  1.3081  1.1016  1.1016
  0.9027  0.9027  0.6873  0.6873  0.7495  0.7495  0.5882  0.5882  0.4724  0.4724
  0.4138  0.4138  0.5463  0.5463  0.4345  0.4345  0.4879  0.3490  0.3490  0.2899
  0.2899  0.3287  0.3287  0.3765  0.3765  0.4082  0.4082

  free energy =  -0.142730984781E+04  energy without entropy=  -0.142733155809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1569(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0735
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2620: real time    2.2623
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3354: real time    2.3645

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3130853E-04  (-0.6488164E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9911038 magnetization 

  free energy =  -0.142730987912E+04  energy without entropy=  -0.142733167936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.2075: real time    0.2075
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17204.36197-17268.88519-17044.76950  -157.39347  -323.86116  -133.91239
  Hartree  2548.07893  2493.13891  2655.37263  -152.53423  -247.93781  -147.17401
  E(xc)   -3998.47960 -3999.61122 -3999.52312    -0.76376     0.64017    -0.25181
  Local    2377.11092  2504.03158  2121.05014   314.64020   567.74734   287.09644
  n-local -2697.91753 -2697.91753 -2697.91753     0.00000     0.00000     0.00000
  augment  1407.70748  1407.70748  1407.70748     0.00000     0.00000     0.00000
  Kinetic 10544.10628 10536.61831 10537.50690    -2.15728    -5.20739    -2.80159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.61303    -0.54913     3.79552     1.79147    -8.61885     2.95665
  in kB       0.43547    -0.39008     2.69618     1.27258    -6.12247     2.10028
  external pressure =        0.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     19.65 kB
  Total+kin.    19.089      17.500      22.366      -0.643      -6.765       2.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.30987912 eV

  energy  without entropy=    -1427.33167936  energy(sigma->0) =    -1427.31714586
 
 d Force = 0.2634726E+00[ 0.114E+00, 0.413E+00]  d Energy = 0.2629699E+00 0.503E-03
 d Force = 0.6661772E+01[ 0.436E+01, 0.897E+01]  d Ewald  = 0.6661629E+01 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.309879  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.911192 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5412: real time    0.6009
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4625.44       4590.70

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.6664: real time   15.9510


--------------------------------------- Iteration   1570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0856
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8067: real time    3.8070
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9377: real time    3.9838

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2561722E+00  (-0.7119734E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.9812397 magnetization 

  free energy =  -0.142756602005E+04  energy without entropy=  -0.142759306073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0743
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6411: real time    3.6414
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7730: real time    3.8107

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9638542E-02  (-0.1036435E-01)
 number of electron     895.9999826 magnetization 
 augmentation part      199.9737850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1171  2.1171  2.0376  1.6190  1.4988  1.4988  1.3049  1.3049  1.2415  1.2415
  0.7789  0.7789  0.9085  0.9085  0.7707  0.7707  0.6676  0.6676  0.7014  0.4764
  0.4764  0.4069  0.4069  0.5569  0.5091  0.5091  0.4386  0.4386  0.2855  0.2855
  0.3406  0.3406  0.3734  0.3734  0.3328  0.3328  0.4364  0.3989  0.3989

  free energy =  -0.142757565859E+04  energy without entropy=  -0.142760292544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0669
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4767: real time    3.4770
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6079: real time    3.6391

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4600434E-03  (-0.5894774E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      199.9749183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1420  2.1420  1.6379  1.4938  1.4938  1.2860  1.2860  1.2629  1.1432  1.1432
  0.7275  0.7275  0.7881  0.7881  0.6506  0.6506  0.6878  0.4109  0.4109  0.4914
  0.4914  0.5416  0.2564  0.4223  0.4223  0.4684  0.4684  0.3014  0.3353  0.3353
  0.3768  0.3768  0.3627  0.4068  0.4068

  free energy =  -0.142757611864E+04  energy without entropy=  -0.142760337600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1570(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0698
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4374: real time    2.4379
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5017: real time    2.5358

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4590930E-04  (-0.7730206E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      199.9749183 magnetization 

  free energy =  -0.142757616455E+04  energy without entropy=  -0.142760352306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5738: real time    0.5740
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.39823-17289.17342-17050.93234  -156.46776  -340.51113  -136.03513
  Hartree  2559.14584  2481.09138  2650.91661  -150.16794  -256.49659  -147.11496
  E(xc)   -3998.08539 -3999.12475 -3999.29093    -0.81246     0.53165    -0.19772
  Local    2345.38095  2535.32577  2130.53066   311.03149   592.65030   288.92837
  n-local -2697.58323 -2697.58323 -2697.58323     0.00000     0.00000     0.00000
  augment  1407.76087  1407.76087  1407.76087     0.00000     0.00000     0.00000
  Kinetic 10543.10909 10535.33118 10535.77666    -2.14908    -4.73794    -2.81653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.30158    -2.00368     1.54681     1.43426    -8.56370     2.76403
  in kB      -0.21423    -1.42333     1.09879     1.01884    -6.08329     1.96345
  external pressure =       -0.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     18.56 kB
  Total+kin.    18.427      16.395      20.856      -0.714      -6.916       2.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.57616455 eV

  energy  without entropy=    -1427.60352306  energy(sigma->0) =    -1427.58528405
 
 d Force = 0.2666803E+00[ 0.117E+00, 0.416E+00]  d Energy = 0.2662854E+00 0.395E-03
 d Force = 0.6487255E+01[ 0.415E+01, 0.883E+01]  d Ewald  = 0.6487126E+01 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1268


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.576165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.177477 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5329: real time    0.6294
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4627.12       4592.53

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.8095: real time   16.1500


--------------------------------------- Iteration   1571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0840
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7903: real time    3.7913
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9215: real time    3.9651

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2543806E+00  (-0.8166334E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.9625639 magnetization 

  free energy =  -0.142783049923E+04  energy without entropy=  -0.142786225886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0730
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6227: real time    3.6230
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7538: real time    3.7912

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1024532E-01  (-0.1092792E-01)
 number of electron     895.9999718 magnetization 
 augmentation part      199.9552823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1869  2.1869  1.4814  1.4814  1.4473  1.4473  1.3114  1.3114  1.2679  1.2679
  0.7495  0.7495  0.6638  0.6638  0.7566  0.7566  0.7339  0.4889  0.4889  0.3935
  0.3935  0.5627  0.5312  0.5312  0.2685  0.4352  0.4352  0.2953  0.3368  0.3368
  0.4773  0.4406  0.4406  0.3731  0.3731  0.3504  0.4052

  free energy =  -0.142784074455E+04  energy without entropy=  -0.142787277478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0735
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3847: real time    3.3850
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5242: real time    3.5525

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4918868E-03  (-0.6079176E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.9569833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.2265  2.2265  1.4911  1.4911  1.4459  1.4030  1.2882  1.2882  1.3192  1.3192
  0.7990  0.7990  0.6598  0.6598  0.7506  0.7506  0.7108  0.5576  0.5576  0.4961
  0.4961  0.3984  0.3984  0.5496  0.5496  0.4231  0.4231  0.5143  0.2716  0.2877
  0.4295  0.4295  0.3648  0.3648  0.3587  0.3587  0.3496  0.4114

  free energy =  -0.142784123643E+04  energy without entropy=  -0.142787325707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1571(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0691
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4028: real time    2.4033
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4677: real time    2.5006

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4811561E-04  (-0.7708679E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.9569833 magnetization 

  free energy =  -0.142784128455E+04  energy without entropy=  -0.142787321826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.64439-17308.53528-17058.45353  -155.28352  -356.83708  -138.71824
  Hartree  2569.99903  2470.02192  2645.64882  -147.59031  -265.41073  -147.11626
  E(xc)   -3997.71795 -3998.63915 -3999.02261    -0.84971     0.41913    -0.13595
  Local    2313.15488  2564.57202  2142.10551   306.94942   617.79415   291.36947
  n-local -2697.23979 -2697.23979 -2697.23979     0.00000     0.00000     0.00000
  augment  1407.77447  1407.77447  1407.77447     0.00000     0.00000     0.00000
  Kinetic 10542.08972 10534.11749 10533.90356    -2.15538    -4.41516    -2.81049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21551    -3.55980    -0.91503     1.07051    -8.44969     2.58853
  in kB      -0.86345    -2.52873    -0.65000     0.76045    -6.00231     1.83878
  external pressure =       -1.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     17.39 kB
  Total+kin.    17.799      15.218      19.158      -0.777      -7.025       2.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.84128455 eV

  energy  without entropy=    -1427.87321826  energy(sigma->0) =    -1427.85192912
 
 d Force = 0.2656543E+00[ 0.117E+00, 0.415E+00]  d Energy = 0.2651200E+00 0.534E-03
 d Force = 0.6129775E+01[ 0.376E+01, 0.850E+01]  d Ewald  = 0.6129659E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.841285  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.442597 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5384: real time    0.5880
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4625.30       4589.58

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6426: real time   15.9430


--------------------------------------- Iteration   1572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8144: real time    3.8147
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9452: real time    3.9754

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2505935E+00  (-0.8419502E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.9434446 magnetization 

  free energy =  -0.142809182992E+04  energy without entropy=  -0.142812688230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5985: real time    3.5988
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7321: real time    3.7658

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1002577E-01  (-0.1073338E-01)
 number of electron     895.9999821 magnetization 
 augmentation part      199.9401783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1844  2.1844  1.4215  1.4215  1.3361  1.3361  1.3979  1.3218  1.1714  1.1714
  0.7482  0.7482  0.8289  0.6021  0.6021  0.6215  0.6215  0.4549  0.4549  0.5813
  0.5813  0.3266  0.3266  0.4817  0.4817  0.4504  0.4504  0.4959  0.2858  0.3802
  0.3802  0.3224  0.4131  0.3519  0.3762

  free energy =  -0.142810185569E+04  energy without entropy=  -0.142813711994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0939
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.3924: real time    3.3927
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5246: real time    3.5818

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4933311E-03  (-0.6056894E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.9406130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.1904  2.1904  1.4636  1.4636  1.3688  1.3688  1.4027  1.3761  1.1604  1.1604
  0.7607  0.7607  0.8489  0.5997  0.5997  0.6597  0.6597  0.4583  0.4583  0.4868
  0.4868  0.3359  0.3359  0.5311  0.5311  0.4452  0.4452  0.2879  0.5001  0.3685
  0.3685  0.3259  0.3522  0.4100  0.4100  0.4229

  free energy =  -0.142810234902E+04  energy without entropy=  -0.142813753456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1572(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0872
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3881: real time    2.3891
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4519: real time    2.5048

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4986490E-04  (-0.7834214E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.9406130 magnetization 

  free energy =  -0.142810239889E+04  energy without entropy=  -0.142813755232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.25270-17326.76987-17067.22031  -153.91176  -372.68666  -141.95613
  Hartree  2580.97231  2460.22499  2639.91757  -144.91332  -274.43607  -147.66496
  E(xc)   -3997.36100 -3998.14302 -3998.71056    -0.87596     0.30313    -0.07074
  Local    2280.39377  2591.42807  2155.42723   302.56919   642.75694   294.90809
  n-local -2696.91660 -2696.91660 -2696.91660     0.00000     0.00000     0.00000
  augment  1407.79704  1407.79704  1407.79704     0.00000     0.00000     0.00000
  Kinetic 10540.99163 10533.00739 10531.94311    -2.13295    -4.25537    -2.75936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.00702    -5.00348    -3.39399     0.73519    -8.31802     2.45689
  in kB      -1.42570    -3.55426    -2.41095     0.52225    -5.90877     1.74527
  external pressure =       -2.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     16.27 kB
  Total+kin.    17.291      14.120      17.412      -0.813      -7.121       2.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.10239889 eV

  energy  without entropy=    -1428.13755232  energy(sigma->0) =    -1428.11411670
 
 d Force = 0.2618611E+00[ 0.114E+00, 0.410E+00]  d Energy = 0.2611143E+00 0.747E-03
 d Force = 0.5610082E+01[ 0.322E+01, 0.800E+01]  d Ewald  = 0.5610033E+01 0.484E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.102399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.703711 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5425: real time    0.6241
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4624.45       4594.78

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6424: real time   15.9613


--------------------------------------- Iteration   1573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0873
    SETDIJ:  cpu time    0.0248: real time    0.0255
     EDDAV:  cpu time    3.8722: real time    3.8727
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0605
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    4.0029: real time    4.0521

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2445149E+00  (-0.8852150E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.9308424 magnetization 

  free energy =  -0.142834686389E+04  energy without entropy=  -0.142838276382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.1121
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5688: real time    3.5691
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6996: real time    3.7772

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1060090E-01  (-0.1136918E-01)
 number of electron     896.0000027 magnetization 
 augmentation part      199.9274530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.1678  2.1678  1.6618  1.6618  1.4097  1.4097  1.3976  1.2099  1.1620  1.1620
  0.7215  0.7215  0.8003  0.8003  0.8208  0.6944  0.6944  0.5999  0.5999  0.4328
  0.4328  0.3269  0.3269  0.2765  0.4572  0.4572  0.5196  0.5196  0.3299  0.3432
  0.3916  0.3916  0.5169  0.4109  0.4109  0.4836  0.4039  0.4471

  free energy =  -0.142835746479E+04  energy without entropy=  -0.142839330322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0771
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4961: real time    3.4964
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6268: real time    3.6684

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4978109E-03  (-0.6815439E-03)
 number of electron     896.0000027 magnetization 
 augmentation part      199.9270884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1581  2.1581  1.8259  1.8259  1.3750  1.3750  1.3941  1.1768  1.1768  1.0093
  0.7881  0.7881  0.8165  0.8165  0.8296  0.6955  0.6955  0.5670  0.5670  0.4545
  0.4545  0.3279  0.3279  0.5128  0.5128  0.3009  0.3009  0.5300  0.4942  0.4942
  0.4137  0.4137  0.3431  0.4037  0.4037  0.4062  0.4062  0.4056  0.4499

  free energy =  -0.142835796260E+04  energy without entropy=  -0.142839394216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1573(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0628: real time    0.0918
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4086: real time    2.4089
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4988: real time    2.5284

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5102607E-04  (-0.8279395E-04)
 number of electron     896.0000027 magnetization 
 augmentation part      199.9270884 magnetization 

  free energy =  -0.142835801363E+04  energy without entropy=  -0.142839393248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5637: real time    0.5640
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.42262-17343.66165-17077.10713  -152.43199  -387.93149  -145.72817
  Hartree  2591.73562  2451.56297  2633.89897  -142.29046  -283.67925  -148.41707
  E(xc)   -3997.00456 -3997.63599 -3998.35058    -0.88891     0.18741    -0.00567
  Local    2247.63532  2615.82582  2170.23441   298.15338   667.53242   299.17314
  n-local -2696.66201 -2696.66201 -2696.66201     0.00000     0.00000     0.00000
  augment  1407.84685  1407.84685  1407.84685     0.00000     0.00000     0.00000
  Kinetic 10539.83730 10532.06676 10529.99556    -2.09061    -4.28148    -2.64397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.66557    -6.28874    -5.77540     0.45141    -8.17239     2.37826
  in kB      -1.89351    -4.46726    -4.10260     0.32066    -5.80532     1.68942
  external pressure =       -3.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     15.25 kB
  Total+kin.    16.908      13.134      15.705      -0.807      -7.205       1.980


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.35801363 eV

  energy  without entropy=    -1428.39393248  energy(sigma->0) =    -1428.36998658
 
 d Force = 0.2566287E+00[ 0.110E+00, 0.403E+00]  d Energy = 0.2556147E+00 0.101E-02
 d Force = 0.4948621E+01[ 0.253E+01, 0.736E+01]  d Ewald  = 0.4948676E+01-0.542E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.358014  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.959326 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5421: real time    0.5985
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4625.86       4594.92

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.8175: real time   16.2434


--------------------------------------- Iteration   1574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0694
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    3.7974: real time    3.7978
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0624
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9287: real time    3.9610

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2395553E+00  (-0.9071182E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.9199053 magnetization 

  free energy =  -0.142859751790E+04  energy without entropy=  -0.142863123715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1080
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6398: real time    3.6401
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8536

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1019439E-01  (-0.1089197E-01)
 number of electron     896.0000197 magnetization 
 augmentation part      199.9125892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2625  1.9166  1.8326  1.8326  1.3847  1.3847  1.4457  1.0960  1.0960  0.9100
  0.9100  0.6406  0.6406  0.8279  0.7475  0.7475  0.5855  0.5855  0.4686  0.4686
  0.5554  0.5554  0.3947  0.3947  0.2947  0.2947  0.2922  0.4184  0.4184  0.4500
  0.4500  0.3533  0.3969  0.3969  0.4062  0.4647

  free energy =  -0.142860771229E+04  energy without entropy=  -0.142864139838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0826
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4324: real time    3.4327
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5717: real time    3.6006

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4703429E-03  (-0.6436186E-03)
 number of electron     896.0000197 magnetization 
 augmentation part      199.9146835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2604  1.9399  1.8405  1.8405  1.5591  1.3423  1.3423  1.1363  1.1363  1.0242
  1.0242  0.6431  0.6431  0.8193  0.7209  0.7209  0.5968  0.5968  0.4543  0.4543
  0.5408  0.5408  0.4923  0.4923  0.4165  0.4165  0.4120  0.4120  0.2872  0.2975
  0.2975  0.4513  0.3378  0.3523  0.4057  0.4057  0.4177

  free energy =  -0.142860818263E+04  energy without entropy=  -0.142864244865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1574(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0608
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4294: real time    2.4297
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5004: real time    2.5187

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4644426E-04  (-0.8426770E-04)
 number of electron     896.0000197 magnetization 
 augmentation part      199.9146835 magnetization 

  free energy =  -0.142860822908E+04  energy without entropy=  -0.142864233690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.39164-17358.98503-17087.97963  -150.92823  -402.46853  -150.00324
  Hartree  2602.01372  2444.44377  2627.27916  -139.70067  -292.94416  -149.48430
  E(xc)   -3996.66668 -3997.13981 -3997.96281    -0.88976     0.07562     0.05732
  Local    2215.31986  2637.06076  2186.65623   293.72242   691.82331   304.24345
  n-local -2696.43420 -2696.43420 -2696.43420     0.00000     0.00000     0.00000
  augment  1407.88919  1407.88919  1407.88919     0.00000     0.00000     0.00000
  Kinetic 10538.58186 10531.27494 10528.07175    -2.01931    -4.51017    -2.44998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.31937    -7.52186    -8.11179     0.18445    -8.02394     2.36326
  in kB      -2.35794    -5.34322    -5.76228     0.13103    -5.69987     1.67876
  external pressure =       -4.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     14.25 kB
  Total+kin.    16.556      12.185      14.001      -0.786      -7.286       1.951


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.60822908 eV

  energy  without entropy=    -1428.64233690  energy(sigma->0) =    -1428.61959835
 
 d Force = 0.2511031E+00[ 0.106E+00, 0.396E+00]  d Energy = 0.2502154E+00 0.888E-03
 d Force = 0.4164651E+01[ 0.173E+01, 0.660E+01]  d Ewald  = 0.4164844E+01-0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.608229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.209542 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5254: real time    0.6093
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4628.39       4596.19

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7085: real time   16.0270


--------------------------------------- Iteration   1575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0775
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.7346: real time    3.7360
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8630: real time    3.9040

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2371632E+00  (-0.6334498E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.9052416 magnetization 

  free energy =  -0.142884534583E+04  energy without entropy=  -0.142887619485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0729
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6305: real time    3.6311
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7628: real time    3.8012

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8217842E-02  (-0.8932224E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.8984915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2426  2.0678  1.8225  1.7621  1.7621  1.4856  1.2172  1.2172  1.1881  1.0795
  1.0795  0.6387  0.6387  0.8221  0.7756  0.7756  0.6489  0.6489  0.5677  0.5677
  0.5938  0.4859  0.4859  0.4295  0.4295  0.4594  0.4594  0.4113  0.4113  0.2918
  0.2918  0.4733  0.3443  0.3443  0.3670  0.3670  0.3576  0.4069  0.4069

  free energy =  -0.142885356367E+04  energy without entropy=  -0.142888460596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3792: real time    3.3796
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5164: real time    3.5401

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3658174E-03  (-0.5470214E-03)
 number of electron     896.0000261 magnetization 
 augmentation part      199.9005401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1991  1.9614  1.7535  1.7535  1.5201  1.3894  1.3894  1.1163  1.1163  1.1153
  0.8627  0.8627  0.5968  0.5968  0.6714  0.6714  0.5795  0.5795  0.4953  0.4953
  0.3991  0.3991  0.4614  0.4614  0.5064  0.3512  0.3512  0.3188  0.3269  0.3269
  0.4021  0.4021  0.4271  0.4271  0.3855

  free energy =  -0.142885392949E+04  energy without entropy=  -0.142888463731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1575(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0613
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3315: real time    2.3317
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4022: real time    2.4208

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3484408E-04  (-0.7254795E-04)
 number of electron     896.0000261 magnetization 
 augmentation part      199.9005401 magnetization 

  free energy =  -0.142885396434E+04  energy without entropy=  -0.142888468238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.42837-17372.50777-17099.69983  -149.48660  -416.21536  -154.74072
  Hartree  2612.32949  2438.65350  2620.60495  -137.17363  -302.30523  -150.87534
  E(xc)   -3996.36076 -3996.66661 -3997.56666    -0.87449    -0.03475     0.12044
  Local    2183.13823  2655.16925  2203.98361   289.40823   715.61483   310.12080
  n-local -2696.22132 -2696.22132 -2696.22132     0.00000     0.00000     0.00000
  augment  1407.88236  1407.88236  1407.88236     0.00000     0.00000     0.00000
  Kinetic 10537.24653 10530.57795 10526.19286    -1.92379    -4.93664    -2.18043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.04532    -8.74413   -10.45551    -0.05028    -7.87715     2.44474
  in kB      -2.87363    -6.21146    -7.42716    -0.03572    -5.59560     1.73664
  external pressure =       -5.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     13.23 kB
  Total+kin.    16.175      11.246      12.268      -0.744      -7.363       1.990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.85396434 eV

  energy  without entropy=    -1428.88468238  energy(sigma->0) =    -1428.86420369
 
 d Force = 0.2462827E+00[ 0.103E+00, 0.390E+00]  d Energy = 0.2457353E+00 0.547E-03
 d Force = 0.3279207E+01[ 0.835E+00, 0.572E+01]  d Ewald  = 0.3279562E+01-0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.853964  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.455277 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5273: real time    0.6444
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4625.44       4596.05

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4945: real time   15.8308


--------------------------------------- Iteration   1576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1454
    SETDIJ:  cpu time    0.0240: real time    0.0251
     EDDAV:  cpu time    3.7642: real time    3.7645
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9989

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2333803E+00  (-0.5303120E-02)
 number of electron     896.0000321 magnetization 
 augmentation part      199.8901963 magnetization 

  free energy =  -0.142908730977E+04  energy without entropy=  -0.142911373548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0857
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6307: real time    3.6313
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7617: real time    3.8115

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8151921E-02  (-0.8907280E-02)
 number of electron     896.0000321 magnetization 
 augmentation part      199.8886952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.1562  1.9049  1.8894  1.6437  1.6437  1.3973  1.3973  1.2544  1.1082  1.1082
  0.9443  0.9443  0.5796  0.5796  0.7600  0.7600  0.6481  0.6481  0.4453  0.4453
  0.5671  0.3991  0.3991  0.4371  0.4371  0.4719  0.4719  0.4895  0.3236  0.3236
  0.2854  0.3069  0.4346  0.4346  0.4149  0.3802  0.3476

  free energy =  -0.142909546169E+04  energy without entropy=  -0.142912231897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0646
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4367: real time    3.4370
       DOS:  cpu time    0.0018: real time    0.0050
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5668: real time    3.5995

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3405395E-03  (-0.5296487E-03)
 number of electron     896.0000321 magnetization 
 augmentation part      199.8885111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1224  1.9074  1.9074  1.8352  1.6445  1.4311  1.4311  1.2048  1.1081  1.1081
  0.9550  0.9550  0.8169  0.8169  0.5629  0.5629  0.6827  0.6827  0.5210  0.5210
  0.4347  0.4347  0.4739  0.4739  0.3712  0.3712  0.2864  0.3348  0.3348  0.3335
  0.3335  0.4176  0.4176  0.4991  0.4691  0.4691  0.4390  0.3896

  free energy =  -0.142909580223E+04  energy without entropy=  -0.142912231078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1576(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2445: real time    2.2448
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3181: real time    2.3393

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2869192E-04  (-0.6378286E-04)
 number of electron     896.0000321 magnetization 
 augmentation part      199.8885111 magnetization 

  free energy =  -0.142909583092E+04  energy without entropy=  -0.142912250668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5472: real time    0.5489
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.81823-17383.99978-17112.12739  -148.19296  -429.10909  -159.89408
  Hartree  2621.85357  2434.57572  2613.75534  -134.86750  -311.39904  -152.65615
  E(xc)   -3996.06810 -3996.21277 -3997.15517    -0.84099    -0.13911     0.17788
  Local    2152.23886  2669.53837  2222.26223   285.48054   738.44004   316.75346
  n-local -2696.07976 -2696.07976 -2696.07976     0.00000     0.00000     0.00000
  augment  1407.86708  1407.86708  1407.86708     0.00000     0.00000     0.00000
  Kinetic 10535.78695 10529.99245 10524.41754    -1.80815    -5.58270    -1.82583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.85112    -9.95017   -12.69162    -0.22904    -7.78991     2.55528
  in kB      -3.44603    -7.06818    -9.01559    -0.16270    -5.53363     1.81516
  external pressure =       -6.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     12.22 kB
  Total+kin.    15.757      10.320      10.592      -0.665      -7.478       2.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.09583092 eV

  energy  without entropy=    -1429.12250668  energy(sigma->0) =    -1429.10472284
 
 d Force = 0.2424546E+00[ 0.101E+00, 0.384E+00]  d Energy = 0.2418666E+00 0.588E-03
 d Force = 0.2308701E+01[-0.147E+00, 0.476E+01]  d Ewald  = 0.2309245E+01-0.543E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.095831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.697144 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5308: real time    0.5829
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4626.00       4596.47

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4689: real time   15.8291


--------------------------------------- Iteration   1577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0957
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8171: real time    3.8175
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9436: real time    4.0025

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2300449E+00  (-0.5442422E-02)
 number of electron     896.0000427 magnetization 
 augmentation part      199.8804753 magnetization 

  free energy =  -0.142932584715E+04  energy without entropy=  -0.142934819972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0669
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6413: real time    3.6440
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7711: real time    3.8054

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8638038E-02  (-0.9328922E-02)
 number of electron     896.0000427 magnetization 
 augmentation part      199.8740407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.2863  1.8856  1.8856  1.7927  1.7927  1.4185  1.3711  1.3711  1.0036  1.0036
  0.8353  0.8353  0.5471  0.5471  0.7446  0.7446  0.7575  0.5492  0.5492  0.4435
  0.4435  0.5606  0.5385  0.3695  0.3695  0.2828  0.2828  0.4440  0.4440  0.4546
  0.3627  0.3627  0.3172  0.3885  0.3572

  free energy =  -0.142933448519E+04  energy without entropy=  -0.142935701555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0644
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.5163: real time    3.5173
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6549: real time    3.6762

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4054183E-03  (-0.5769559E-03)
 number of electron     896.0000427 magnetization 
 augmentation part      199.8759196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.2853  1.9056  1.9056  1.8020  1.8020  1.6891  1.3098  1.3098  0.9793  0.9793
  1.0316  0.8980  0.8980  0.6919  0.6919  0.4869  0.4869  0.5478  0.5478  0.4760
  0.4760  0.6045  0.3688  0.3688  0.5074  0.5074  0.4494  0.4494  0.2912  0.2912
  0.3015  0.3746  0.3746  0.4413  0.3544  0.3722

  free energy =  -0.142933489061E+04  energy without entropy=  -0.142935727265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1577(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0633
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.3632: real time    2.3635
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4338: real time    2.4534

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2018741E-04  (-0.7913299E-04)
 number of electron     896.0000427 magnetization 
 augmentation part      199.8759196 magnetization 

  free energy =  -0.142933491080E+04  energy without entropy=  -0.142935756420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17033.85520-17393.23828-17125.12117  -147.12845  -441.10373  -165.41367
  Hartree  2630.97300  2432.13576  2606.81999  -132.67052  -320.68877  -154.65079
  E(xc)   -3995.80884 -3995.79157 -3996.74415    -0.79132    -0.23940     0.23297
  Local    2122.41635  2680.00414  2241.21411   281.86686   760.76805   323.96324
  n-local -2695.92913 -2695.92913 -2695.92913     0.00000     0.00000     0.00000
  augment  1407.80442  1407.80442  1407.80442     0.00000     0.00000     0.00000
  Kinetic 10534.26255 10529.46119 10522.74941    -1.67899    -6.40141    -1.43026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.76833   -11.18495   -14.83800    -0.40241    -7.66526     2.70148
  in kB      -4.09758    -7.94532   -10.54030    -0.28585    -5.44508     1.91902
  external pressure =       -7.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     11.20 kB
  Total+kin.    15.274       9.375       8.963      -0.590      -7.559       2.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.33491080 eV

  energy  without entropy=    -1429.35756420  energy(sigma->0) =    -1429.34246193
 
 d Force = 0.2396209E+00[ 0.995E-01, 0.380E+00]  d Energy = 0.2390799E+00 0.541E-03
 d Force = 0.1269011E+01[-0.119E+01, 0.373E+01]  d Ewald  = 0.1269731E+01-0.720E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.334911  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.936223 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5196: real time    0.5745
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4625.72       4599.70

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7348: real time   15.9932


--------------------------------------- Iteration   1578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0623
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7241: real time    3.7245
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8504: real time    3.8752

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2275452E+00  (-0.5724168E-02)
 number of electron     896.0000558 magnetization 
 augmentation part      199.8639901 magnetization 

  free energy =  -0.142956243579E+04  energy without entropy=  -0.142958108071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0700
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.6472: real time    3.6476
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8125

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8725315E-02  (-0.9525076E-02)
 number of electron     896.0000558 magnetization 
 augmentation part      199.8634422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.2825  1.9474  1.9474  1.8223  1.8223  1.6795  1.3327  1.3327  1.0812  1.0812
  1.0621  0.9326  0.9326  0.7479  0.7479  0.4731  0.4731  0.5543  0.5543  0.6069
  0.5403  0.5403  0.4494  0.4494  0.3693  0.3693  0.5157  0.4557  0.4557  0.2875
  0.2875  0.3510  0.3510  0.3204  0.3495  0.3629  0.4036  0.4220

  free energy =  -0.142957116110E+04  energy without entropy=  -0.142958966224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0642
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3713: real time    3.3716
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5037: real time    3.5303

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4245742E-03  (-0.5336842E-03)
 number of electron     896.0000558 magnetization 
 augmentation part      199.8626668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.2941  1.9673  1.9673  1.8414  1.8414  1.6374  1.2713  1.2713  1.1344  1.1344
  1.0787  0.9442  0.9442  0.7866  0.7866  0.5057  0.5057  0.6106  0.6106  0.5590
  0.5590  0.3732  0.3732  0.6084  0.5243  0.4554  0.4554  0.3815  0.3815  0.2996
  0.2996  0.2855  0.3652  0.3652  0.3530  0.4185  0.4185  0.3950  0.3950

  free energy =  -0.142957158568E+04  energy without entropy=  -0.142959028928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1578(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0624
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    2.2714: real time    2.2716
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3401: real time    2.3607

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3404202E-04  (-0.6108789E-04)
 number of electron     896.0000558 magnetization 
 augmentation part      199.8626668 magnetization 

  free energy =  -0.142957161972E+04  energy without entropy=  -0.142959029690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17013.83134-17400.01520-17138.54195  -146.36718  -452.16842  -171.24813
  Hartree  2639.43274  2431.58651  2599.80257  -131.00730  -329.66296  -156.92400
  E(xc)   -3995.57233 -3995.39067 -3996.32563    -0.72992    -0.33807     0.28342
  Local    2094.26485  2686.19868  2260.76481   279.06060   781.90250   331.71662
  n-local -2695.82215 -2695.82215 -2695.82215     0.00000     0.00000     0.00000
  augment  1407.73728  1407.73728  1407.73728     0.00000     0.00000     0.00000
  Kinetic 10532.73690 10528.95709 10521.19785    -1.53739    -7.34270    -1.00851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.68553   -12.37994   -16.81869    -0.58119    -7.60965     2.81940
  in kB      -4.74912    -8.79419   -11.94729    -0.41285    -5.40557     2.00278
  external pressure =       -8.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     10.23 kB
  Total+kin.    14.800       8.463       7.439      -0.529      -7.680       2.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.57161972 eV

  energy  without entropy=    -1429.59029690  energy(sigma->0) =    -1429.57784545
 
 d Force = 0.2374779E+00[ 0.984E-01, 0.377E+00]  d Energy = 0.2367089E+00 0.769E-03
 d Force = 0.1730354E+00[-0.230E+01, 0.264E+01]  d Ewald  = 0.1739682E+00-0.933E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.571620  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.172932 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5270: real time    0.5815
    FEWALD:  cpu time    0.0086: real time    0.0121

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4624.17       4597.03

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4150: real time   15.6435


--------------------------------------- Iteration   1579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0653
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7895: real time    3.7900
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9192: real time    3.9452

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2271920E+00  (-0.4497583E-02)
 number of electron     896.0000565 magnetization 
 augmentation part      199.8547357 magnetization 

  free energy =  -0.142979877768E+04  energy without entropy=  -0.142981318044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0896
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6215: real time    3.6218
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7695: real time    3.8065

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7043468E-02  (-0.7766286E-02)
 number of electron     896.0000565 magnetization 
 augmentation part      199.8536716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.1376  1.9797  1.9797  1.7664  1.7664  1.2774  1.2774  1.3308  1.2179  1.0216
  1.0216  0.8740  0.8740  0.8309  0.6725  0.6725  0.4375  0.4375  0.5793  0.5793
  0.5719  0.4118  0.4118  0.3047  0.3047  0.2889  0.2889  0.4558  0.4558  0.3474
  0.3474  0.4611  0.4611  0.3843  0.3843  0.4158

  free energy =  -0.142980582115E+04  energy without entropy=  -0.142982020150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0729
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4282: real time    3.4286
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5563: real time    3.5938

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3398473E-03  (-0.4839165E-03)
 number of electron     896.0000565 magnetization 
 augmentation part      199.8527282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.0990  1.9908  1.9908  1.7685  1.7685  1.2802  1.2802  1.3188  1.2141  1.0291
  1.0291  0.9257  0.9257  0.8083  0.6739  0.6739  0.4374  0.4374  0.6264  0.5953
  0.5953  0.4511  0.4511  0.3047  0.3047  0.2837  0.3133  0.3133  0.3851  0.3851
  0.4491  0.4491  0.4634  0.4634  0.3752  0.3752  0.4076

  free energy =  -0.142980616100E+04  energy without entropy=  -0.142982055434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1579(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0872
    SETDIJ:  cpu time    0.0254: real time    0.0272
     EDDAV:  cpu time    2.2164: real time    2.2167
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2901: real time    2.3333

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2279315E-04  (-0.5796312E-04)
 number of electron     896.0000565 magnetization 
 augmentation part      199.8527282 magnetization 

  free energy =  -0.142980618379E+04  energy without entropy=  -0.142982057818E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16995.02933-17404.14269-17152.25361  -145.97535  -462.28395  -177.34591
  Hartree  2647.22771  2432.77893  2593.02896  -129.42486  -338.44340  -159.40460
  E(xc)   -3995.33931 -3995.00275 -3995.89692    -0.65555    -0.43567     0.33230
  Local    2068.10962  2688.14862  2280.41804   276.65468   801.95567   339.93840
  n-local -2695.78256 -2695.78256 -2695.78256     0.00000     0.00000     0.00000
  augment  1407.68866  1407.68866  1407.68866     0.00000     0.00000     0.00000
  Kinetic 10531.23236 10528.52593 10519.81530    -1.37698    -8.34597    -0.61337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.52433   -13.41734   -18.61360    -0.77805    -7.55332     2.90682
  in kB      -5.34497    -9.53112   -13.22232    -0.55270    -5.36556     2.06488
  external pressure =       -9.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      9.36 kB
  Total+kin.    14.387       7.668       6.039      -0.493      -7.789       2.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.80618379 eV

  energy  without entropy=    -1429.82057818  energy(sigma->0) =    -1429.81098192
 
 d Force = 0.2352564E+00[ 0.969E-01, 0.374E+00]  d Energy = 0.2345641E+00 0.692E-03
 d Force =-0.9644274E+00[-0.344E+01, 0.151E+01]  d Ewald  =-0.9632855E+00-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.806184  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.407496 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5295: real time    0.5857
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4623.33       4600.55

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4773: real time   15.8077


--------------------------------------- Iteration   1580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0735
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8068: real time    3.8071
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9414: real time    3.9714

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2257313E+00  (-0.3824031E-02)
 number of electron     896.0000459 magnetization 
 augmentation part      199.8472482 magnetization 

  free energy =  -0.143003189231E+04  energy without entropy=  -0.143004100658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6708: real time    3.6711
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8012: real time    3.8376

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6353545E-02  (-0.7048450E-02)
 number of electron     896.0000460 magnetization 
 augmentation part      199.8472028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.2099  1.9357  1.9357  1.8246  1.8246  1.5345  1.2872  1.2872  1.0937  1.0407
  1.0407  0.9876  0.9876  0.7690  0.7690  0.9247  0.7019  0.7019  0.5612  0.5612
  0.4430  0.4430  0.5561  0.5561  0.3023  0.3023  0.4659  0.4659  0.3827  0.3827
  0.2851  0.3090  0.3650  0.3650  0.4524  0.3567  0.3928  0.3928  0.3932

  free energy =  -0.143003824585E+04  energy without entropy=  -0.143004720448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0698
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3686: real time    3.3689
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4999: real time    3.5340

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2963962E-03  (-0.4164511E-03)
 number of electron     896.0000460 magnetization 
 augmentation part      199.8460904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8140
  2.1827  1.9686  1.9686  1.9252  1.6176  1.3643  1.3643  1.1297  1.1297  0.9977
  0.9977  0.9640  0.7706  0.7706  0.6975  0.6975  0.5822  0.5822  0.5119  0.5119
  0.4865  0.4865  0.3405  0.3405  0.4060  0.4060  0.2880  0.3304  0.3304  0.4332
  0.4332  0.3860  0.3860  0.3686  0.3326

  free energy =  -0.143003854225E+04  energy without entropy=  -0.143004770031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1580(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0660
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2062: real time    2.2065
       DOS:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.2700: real time    2.3011

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1751840E-04  (-0.5764979E-04)
 number of electron     896.0000460 magnetization 
 augmentation part      199.8460904 magnetization 

  free energy =  -0.143003855977E+04  energy without entropy=  -0.143004757065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16977.71337-17405.45803-17166.12378  -146.00915  -471.44200  -183.65655
  Hartree  2654.24415  2436.13250  2586.12779  -128.27205  -347.14827  -162.16154
  E(xc)   -3995.11422 -3994.62365 -3995.45498    -0.57095    -0.53593     0.37947
  Local    2044.32581  2685.27946  2300.46408   275.07767   820.96104   348.62420
  n-local -2695.78783 -2695.78783 -2695.78783     0.00000     0.00000     0.00000
  augment  1407.67349  1407.67349  1407.67349     0.00000     0.00000     0.00000
  Kinetic 10529.78181 10528.08058 10518.58903    -1.20700    -9.33002    -0.27748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.22163   -14.33496   -20.14367    -0.98148    -7.49518     2.90811
  in kB      -5.84030   -10.18295   -14.30922    -0.69720    -5.32427     2.06580
  external pressure =      -10.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      8.62 kB
  Total+kin.    14.074       6.962       4.821      -0.479      -7.881       2.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.03855977 eV

  energy  without entropy=    -1430.04757065  energy(sigma->0) =    -1430.04156339
 
 d Force = 0.2328915E+00[ 0.954E-01, 0.370E+00]  d Energy = 0.2323760E+00 0.516E-03
 d Force =-0.2131441E+01[-0.461E+01, 0.350E+00]  d Ewald  =-0.2130148E+01-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.038560  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.639872 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5428: real time    0.5933
    FEWALD:  cpu time    0.0096: real time    0.0097

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4618.55       4601.25

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5003: real time   15.7640


--------------------------------------- Iteration   1581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7245: real time    3.7249
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8819

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2232306E+00  (-0.4855364E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8442383 magnetization 

  free energy =  -0.143026177281E+04  energy without entropy=  -0.143026340425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0815
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6151: real time    3.6154
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7462: real time    3.7913

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6983750E-02  (-0.7728824E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8356375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.1978  2.0225  1.9815  1.9815  1.6290  1.3982  1.3982  1.3062  1.0771  1.0771
  1.0153  1.0153  0.7921  0.7921  0.7343  0.7343  0.7098  0.5687  0.5687  0.2552
  0.3555  0.3555  0.4260  0.4260  0.4734  0.4734  0.3340  0.3340  0.3200  0.4655
  0.4655  0.3917  0.3917  0.3754  0.3879  0.4618  0.4565

  free energy =  -0.143026875656E+04  energy without entropy=  -0.143027051809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0732
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4979: real time    3.4983
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0098: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    3.6290: real time    3.6672

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2705897E-03  (-0.5174012E-03)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8375131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.1755  2.0221  1.9769  1.9769  1.6383  1.4122  1.4122  1.1946  1.1946  1.0943
  1.0943  0.9453  0.8449  0.8449  0.7270  0.7270  0.6582  0.6582  0.6897  0.4299
  0.4299  0.3737  0.3737  0.4719  0.4719  0.2700  0.3214  0.3214  0.4855  0.4855
  0.3420  0.4004  0.4004  0.4475  0.3801  0.3801  0.3963  0.3963

  free energy =  -0.143026902715E+04  energy without entropy=  -0.143027082716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1581(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0702
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2448: real time    2.2451
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3155: real time    2.3427

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1500934E-04  (-0.6532274E-04)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8375131 magnetization 

  free energy =  -0.143026904216E+04  energy without entropy=  -0.143027090225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0085: real time    0.0085
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16962.12418-17403.83164-17180.02692  -146.51376  -479.64304  -190.12992
  Hartree  2659.71589  2441.17525  2579.29335  -127.70124  -355.32685  -164.91478
  E(xc)   -3994.93020 -3994.28544 -3995.02478    -0.47883    -0.63613     0.42610
  Local    2023.66280  2677.73999  2320.40756   274.55431   838.40888   357.46390
  n-local -2695.79292 -2695.79292 -2695.79292     0.00000     0.00000     0.00000
  augment  1407.60963  1407.60963  1407.60963     0.00000     0.00000     0.00000
  Kinetic 10528.42570 10527.62993 10517.46298    -1.02931   -10.23197    -0.00983
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.06475   -15.38667   -21.70257    -1.16883    -7.42911     2.83547
  in kB      -6.43922   -10.93005   -15.41660    -0.83029    -5.27733     2.01420
  external pressure =      -10.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.80 kB
  Total+kin.    13.654       6.167       3.581      -0.471      -7.949       2.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.26904216 eV

  energy  without entropy=    -1430.27090225  energy(sigma->0) =    -1430.26966219
 
 d Force = 0.2309913E+00[ 0.944E-01, 0.368E+00]  d Energy = 0.2304824E+00 0.509E-03
 d Force =-0.3313858E+01[-0.580E+01,-0.829E+00]  d Ewald  =-0.3312416E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.269042  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.870355 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5382: real time    0.5900
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4619.11       4601.53

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5263: real time   15.8245


--------------------------------------- Iteration   1582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7555: real time    3.7560
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9140

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2207676E+00  (-0.5390431E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.8285437 magnetization 

  free energy =  -0.143048979479E+04  energy without entropy=  -0.143048294677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6235: real time    3.6238
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.7859

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7459396E-02  (-0.8229965E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.8272411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.1894  1.9919  1.9919  1.8808  1.4673  1.4673  1.4278  1.4278  0.9919  0.9919
  0.9310  0.9310  0.7434  0.7434  0.6909  0.6909  0.7334  0.5150  0.5150  0.5293
  0.5293  0.4091  0.4091  0.3404  0.3404  0.2814  0.2814  0.3846  0.3846  0.3598
  0.3598  0.4193  0.4193  0.3582  0.3815

  free energy =  -0.143049725419E+04  energy without entropy=  -0.143049009286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4902: real time    3.4905
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6260: real time    3.6521

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3632551E-03  (-0.5266881E-03)
 number of electron     896.0000101 magnetization 
 augmentation part      199.8283597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.1898  2.0299  2.0299  1.8504  1.5141  1.5141  1.4263  1.4263  1.0324  1.0324
  0.9033  0.9033  0.7777  0.7777  0.6771  0.6771  0.7104  0.5794  0.5794  0.3835
  0.3835  0.4239  0.4239  0.2845  0.2845  0.4837  0.4837  0.3430  0.3430  0.3475
  0.3701  0.3701  0.4450  0.4450  0.4039  0.4039

  free energy =  -0.143049761744E+04  energy without entropy=  -0.143049049885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1582(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2287: real time    2.2289
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2928: real time    2.3340

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8112132E-05  (-0.6926030E-04)
 number of electron     896.0000101 magnetization 
 augmentation part      199.8283597 magnetization 

  free energy =  -0.143049762555E+04  energy without entropy=  -0.143049048307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16948.47324-17399.17114-17193.84148  -147.52497  -486.89266  -196.71715
  Hartree  2664.65695  2448.30724  2573.04452  -127.42762  -363.36334  -167.95222
  E(xc)   -3994.77990 -3993.98531 -3994.61560    -0.37256    -0.73977     0.47670
  Local    2005.48939  2665.27276  2339.77668   274.88006   854.66094   366.69912
  n-local -2695.78439 -2695.78439 -2695.78439     0.00000     0.00000     0.00000
  augment  1407.51350  1407.51350  1407.51350     0.00000     0.00000     0.00000
  Kinetic 10527.11613 10527.10263 10516.41659    -0.87258   -10.96341     0.12483
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.89305   -16.37621   -23.12166    -1.31767    -7.29824     2.63128
  in kB      -7.02761   -11.63297   -16.42466    -0.93602    -5.18437     1.86915
  external pressure =      -11.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.03 kB
  Total+kin.    13.236       5.424       2.441      -0.455      -7.949       2.061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.49762555 eV

  energy  without entropy=    -1430.49048307  energy(sigma->0) =    -1430.49524473
 
 d Force = 0.2291013E+00[ 0.928E-01, 0.365E+00]  d Energy = 0.2285834E+00 0.518E-03
 d Force =-0.4498149E+01[-0.699E+01,-0.201E+01]  d Ewald  =-0.4496615E+01-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.497626  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.098938 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5405: real time    0.5930
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4621.08       4596.33

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5252: real time   15.7763


--------------------------------------- Iteration   1583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0664
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.7928: real time    3.7931
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9246: real time    3.9506

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2179759E+00  (-0.6565484E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8209405 magnetization 

  free energy =  -0.143071559330E+04  energy without entropy=  -0.143069784636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0686
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6107: real time    3.6111
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7425: real time    3.7806

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8356549E-02  (-0.9195465E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8200261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.1938  2.0294  2.0294  1.8333  1.5561  1.5561  1.4450  1.4450  1.0474  1.0474
  0.9305  0.9305  0.8212  0.8212  0.8034  0.8034  0.6659  0.6659  0.7399  0.3931
  0.3931  0.4741  0.4741  0.5283  0.2865  0.3013  0.3013  0.3203  0.3203  0.4111
  0.4111  0.4254  0.4254  0.3706  0.3706  0.3995  0.3995  0.4071

  free energy =  -0.143072394985E+04  energy without entropy=  -0.143070702161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1073
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4810: real time    3.4817
       DOS:  cpu time    0.0022: real time    0.0040
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6099: real time    3.6802

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3545623E-03  (-0.5887982E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8195397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.1889  2.0267  2.0267  1.5562  1.5562  1.6543  1.5468  1.5468  0.9294  0.9294
  1.0003  1.0003  0.9382  0.9382  0.7930  0.7930  0.7779  0.6799  0.6799  0.5143
  0.5143  0.4126  0.4126  0.2666  0.2666  0.5070  0.4489  0.4489  0.2842  0.3253
  0.3253  0.4107  0.4107  0.3472  0.3472  0.3815  0.3815  0.3896  0.4068

  free energy =  -0.143072430441E+04  energy without entropy=  -0.143070709168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1583(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0707
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2872: real time    2.2874
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3596: real time    2.3858

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2747036E-04  (-0.7087366E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8195397 magnetization 

  free energy =  -0.143072433188E+04  energy without entropy=  -0.143070720657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16936.93841-17391.42570-17207.45027  -149.06881  -493.20155  -203.36928
  Hartree  2668.32438  2457.59170  2566.81850  -127.52321  -371.00393  -171.02056
  E(xc)   -3994.64686 -3993.71140 -3994.21511    -0.26198    -0.84136     0.51853
  Local    1990.65764  2647.61742  2358.91923   276.09830   869.44185   375.97187
  n-local -2695.78303 -2695.78303 -2695.78303     0.00000     0.00000     0.00000
  augment  1407.41609  1407.41609  1407.41609     0.00000     0.00000     0.00000
  Kinetic 10525.88503 10526.53783 10515.50726    -0.71690   -11.51646     0.19881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.71664   -17.38858   -24.41882    -1.47260    -7.12146     2.29937
  in kB      -7.61265   -12.35212   -17.34611    -1.04607    -5.05879     1.63337
  external pressure =      -12.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.29 kB
  Total+kin.    12.810       4.674       1.390      -0.466      -7.892       1.842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.72433188 eV

  energy  without entropy=    -1430.70720657  energy(sigma->0) =    -1430.71862345
 
 d Force = 0.2271095E+00[ 0.915E-01, 0.363E+00]  d Energy = 0.2267063E+00 0.403E-03
 d Force =-0.5673118E+01[-0.816E+01,-0.318E+01]  d Ewald  =-0.5671527E+01-0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.724332  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.325644 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5425: real time    0.5904
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4620.23       4599.00

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6057: real time   15.9030


--------------------------------------- Iteration   1584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7048: real time    3.7053
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8348: real time    3.8619

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2167807E+00  (-0.6131084E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8164348 magnetization 

  free energy =  -0.143094108514E+04  energy without entropy=  -0.143091379840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0723
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6291: real time    3.6294
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7949

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7953516E-02  (-0.8677666E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8148218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.1194  2.1194  1.9215  1.8126  1.8126  1.1734  1.1734  1.1929  1.0934  0.9618
  0.9618  0.9577  0.9577  0.6563  0.6563  0.7789  0.5770  0.5770  0.5011  0.5011
  0.4292  0.4292  0.2532  0.2532  0.5104  0.3257  0.3257  0.3945  0.3945  0.3397
  0.3397  0.4378  0.3805  0.3899  0.3899  0.3209

  free energy =  -0.143094903866E+04  energy without entropy=  -0.143092143318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4499: real time    3.4502
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5875: real time    3.6136

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3536411E-03  (-0.5411797E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8143654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1379  2.1379  1.9271  1.8498  1.8498  1.2529  1.1902  1.1902  1.0898  0.9691
  0.9691  0.9605  0.7501  0.7501  0.8208  0.8208  0.5938  0.5938  0.5008  0.5008
  0.4293  0.4293  0.5226  0.2559  0.2559  0.3135  0.3135  0.4862  0.3724  0.3724
  0.3508  0.3508  0.3350  0.3823  0.3823  0.3654  0.4308

  free energy =  -0.143094939230E+04  energy without entropy=  -0.143092154972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1584(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0770
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3597: real time    2.3599
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4231: real time    2.4640

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2959858E-04  (-0.6888650E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8143654 magnetization 

  free energy =  -0.143094942190E+04  energy without entropy=  -0.143092172345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16927.66018-17380.58762-17220.74325  -151.16292  -498.58370  -210.03779
  Hartree  2671.00899  2468.51205  2560.69955  -128.12815  -378.38499  -174.03756
  E(xc)   -3994.52263 -3993.44823 -3993.81529    -0.14722    -0.94599     0.55950
  Local    1979.03284  2625.38873  2377.68177   278.40421   882.84828   385.18386
  n-local -2695.78288 -2695.78288 -2695.78288     0.00000     0.00000     0.00000
  augment  1407.35959  1407.35959  1407.35959     0.00000     0.00000     0.00000
  Kinetic 10524.77255 10525.93856 10514.75321    -0.55217   -11.85446     0.17474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.42321   -18.25128   -25.47878    -1.58624    -6.92086     1.84275
  in kB      -8.11457   -12.96494   -18.09906    -1.12680    -4.91629     1.30901
  external pressure =      -13.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.67 kB
  Total+kin.    12.451       4.040       0.513      -0.471      -7.791       1.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.94942190 eV

  energy  without entropy=    -1430.92172345  energy(sigma->0) =    -1430.94018908
 
 d Force = 0.2254018E+00[ 0.902E-01, 0.361E+00]  d Energy = 0.2250900E+00 0.312E-03
 d Force =-0.6824289E+01[-0.931E+01,-0.434E+01]  d Ewald  =-0.6822725E+01-0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.949422  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.550734 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5467: real time    0.6139
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4618.41       4597.59

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5802: real time   15.8532


--------------------------------------- Iteration   1585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0679
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7334: real time    3.7338
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.8913

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2156238E+00  (-0.5921436E-02)
 number of electron     896.0000018 magnetization 
 augmentation part      199.8116029 magnetization 

  free energy =  -0.143116501612E+04  energy without entropy=  -0.143112641494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0766
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6353: real time    3.6357
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7650: real time    3.8068

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7309917E-02  (-0.7902645E-02)
 number of electron     896.0000018 magnetization 
 augmentation part      199.8107511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.1069  2.1069  1.9202  1.8737  1.8737  1.4127  1.4127  1.0556  1.0556  1.0752
  1.0752  1.0392  0.8472  0.8472  0.6411  0.6411  0.6902  0.6902  0.5739  0.5739
  0.4900  0.4900  0.4202  0.4202  0.2512  0.2512  0.4958  0.3256  0.3256  0.3872
  0.3872  0.3680  0.3680  0.3223  0.4373  0.3811  0.3811  0.3705  0.4056

  free energy =  -0.143117232604E+04  energy without entropy=  -0.143113383855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0673
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3730: real time    3.3733
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5026: real time    3.5349

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3630021E-03  (-0.4558282E-03)
 number of electron     896.0000018 magnetization 
 augmentation part      199.8104009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1190  2.1190  1.9196  1.9196  1.6579  1.2738  1.2738  1.1229  1.1229  0.9978
  0.7963  0.7963  0.6544  0.6544  0.7210  0.7210  0.1881  0.5743  0.4320  0.4320
  0.5233  0.5233  0.3994  0.3994  0.5014  0.5014  0.3192  0.3192  0.3389  0.3389
  0.3779  0.3779  0.4428  0.3960  0.3960

  free energy =  -0.143117268904E+04  energy without entropy=  -0.143113428004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1585(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0663
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1857: real time    2.1860
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2496: real time    2.2817

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2964717E-04  (-0.5307830E-04)
 number of electron     896.0000018 magnetization 
 augmentation part      199.8104009 magnetization 

  free energy =  -0.143117271869E+04  energy without entropy=  -0.143113420209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16920.74183-17366.69651-17233.61849  -153.81695  -503.05581  -216.67368
  Hartree  2672.14382  2481.46997  2555.02231  -129.33345  -385.37062  -176.95784
  E(xc)   -3994.40778 -3993.20148 -3993.42874    -0.02613    -1.04227     0.59270
  Local    1971.30405  2598.18225  2395.58749   281.92549   894.77557   394.19423
  n-local -2695.77719 -2695.77719 -2695.77719     0.00000     0.00000     0.00000
  augment  1407.31974  1407.31974  1407.31974     0.00000     0.00000     0.00000
  Kinetic 10523.70336 10525.28816 10514.15719    -0.39323   -11.99990     0.10245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.08730   -19.04654   -26.36918    -1.64427    -6.69302     1.25787
  in kB      -8.58631   -13.52987   -18.73156    -1.16802    -4.75444     0.89354
  external pressure =      -13.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.11 kB
  Total+kin.    12.104       3.466      -0.235      -0.458      -7.640       1.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.17271869 eV

  energy  without entropy=    -1431.13420209  energy(sigma->0) =    -1431.15987982
 
 d Force = 0.2236855E+00[ 0.885E-01, 0.359E+00]  d Energy = 0.2232968E+00 0.389E-03
 d Force =-0.7936103E+01[-0.104E+02,-0.545E+01]  d Ewald  =-0.7934571E+01-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1290


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.172719  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.774031 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5380: real time    0.5967
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36831.94 KBytes
  max/ min on nodes  :       4613.34       4594.50

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3371: real time   15.6515


--------------------------------------- Iteration   1586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0709
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7223: real time    3.7226
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8841

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2144539E+00  (-0.6115985E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.8079961 magnetization 

  free energy =  -0.143138714294E+04  energy without entropy=  -0.143133789245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0674
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6111: real time    3.6114
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7412: real time    3.7727

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7101481E-02  (-0.7760559E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.8058709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1344  2.1344  1.9485  1.9485  1.6937  1.2709  1.2709  1.1243  1.1243  0.7217
  0.7217  0.9847  0.8767  0.8767  0.7051  0.7051  0.5793  0.5793  0.2128  0.6166
  0.4033  0.4033  0.5267  0.5267  0.3044  0.3044  0.4261  0.4261  0.3517  0.3517
  0.4709  0.4709  0.3421  0.3786  0.3786  0.3846  0.4523

  free energy =  -0.143139424442E+04  energy without entropy=  -0.143134519738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.1036
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3771: real time    3.3777
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5125: real time    3.5753

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3230174E-03  (-0.4738689E-03)
 number of electron     896.0000153 magnetization 
 augmentation part      199.8054173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1036  2.1036  1.9692  1.9692  1.6843  1.3700  1.2526  1.2526  1.0634  0.9709
  0.9709  0.7031  0.7031  0.8778  0.6392  0.6392  0.6991  0.6991  0.6201  0.4086
  0.4086  0.5182  0.5182  0.5178  0.5178  0.2328  0.3896  0.3896  0.2983  0.2983
  0.3509  0.3509  0.3260  0.4451  0.3688  0.3969  0.3969  0.4155

  free energy =  -0.143139456744E+04  energy without entropy=  -0.143134568404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1586(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0820
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2407: real time    2.2422
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3046: real time    2.3514

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2610192E-04  (-0.5876820E-04)
 number of electron     896.0000153 magnetization 
 augmentation part      199.8054173 magnetization 

  free energy =  -0.143139459354E+04  energy without entropy=  -0.143134579575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0636: real time    0.0661
    FORHAR:  cpu time    0.0411: real time    0.0414
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16916.24751-17349.83680-17245.98176  -157.03390  -506.63734  -223.22694
  Hartree  2672.58557  2496.20001  2549.77636  -130.96988  -391.92188  -180.00250
  E(xc)   -3994.31092 -3992.98097 -3993.06050     0.10091    -1.12490     0.61713
  Local    1966.65447  2566.39669  2412.66179   286.50338   905.26189   403.19729
  n-local -2695.76500 -2695.76500 -2695.76500     0.00000     0.00000     0.00000
  augment  1407.28276  1407.28276  1407.28276     0.00000     0.00000     0.00000
  Kinetic 10522.64603 10524.57532 10513.62774    -0.23506   -11.97295     0.00034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.78606   -19.75947   -27.09008    -1.63455    -6.39518     0.58533
  in kB      -9.08269   -14.03630   -19.24366    -1.16112    -4.54287     0.41579
  external pressure =      -14.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.61 kB
  Total+kin.    11.711       2.961      -0.854      -0.420      -7.407       0.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.39459354 eV

  energy  without entropy=    -1431.34579575  energy(sigma->0) =    -1431.37832761
 
 d Force = 0.2221570E+00[ 0.872E-01, 0.357E+00]  d Energy = 0.2218749E+00 0.282E-03
 d Force =-0.8992113E+01[-0.115E+02,-0.651E+01]  d Ewald  =-0.8990702E+01-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.394594  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.995906 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5379: real time    0.6291
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36833.77 KBytes
  max/ min on nodes  :       4616.72       4591.41

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3704: real time   15.7160


--------------------------------------- Iteration   1587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7243: real time    3.7247
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8544: real time    3.8880

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2134512E+00  (-0.5685610E-02)
 number of electron     896.0000313 magnetization 
 augmentation part      199.8020415 magnetization 

  free energy =  -0.143160801868E+04  energy without entropy=  -0.143155006304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0888
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6104: real time    3.6109
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7418: real time    3.7911

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7551195E-02  (-0.8191171E-02)
 number of electron     896.0000313 magnetization 
 augmentation part      199.7999550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.2628  2.0775  2.0775  1.7275  1.7275  1.3120  1.3120  0.8692  0.8692  0.8793
  0.8564  0.8564  0.6543  0.6543  0.5827  0.5827  0.7061  0.5801  0.5801  0.4368
  0.4368  0.2210  0.4997  0.4997  0.2890  0.3371  0.3371  0.4869  0.3237  0.3897
  0.3897  0.3785  0.3785  0.3954  0.3954

  free energy =  -0.143161556988E+04  energy without entropy=  -0.143155775856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1102
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4614: real time    3.4618
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6353: real time    3.6653

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3496842E-03  (-0.5144495E-03)
 number of electron     896.0000313 magnetization 
 augmentation part      199.7995005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.2759  2.0990  2.0990  1.7453  1.7453  1.3354  1.2630  1.2630  0.9541  0.9541
  0.6547  0.6547  0.5493  0.5493  0.6986  0.6986  0.7410  0.7186  0.5689  0.5689
  0.4433  0.4433  0.2244  0.5017  0.5017  0.2890  0.3167  0.3167  0.3966  0.3966
  0.3234  0.3701  0.3701  0.4215  0.4215  0.3934

  free energy =  -0.143161591956E+04  energy without entropy=  -0.143155763923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1587(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3028: real time    2.3030
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3751: real time    2.3999

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2887174E-04  (-0.6713188E-04)
 number of electron     896.0000313 magnetization 
 augmentation part      199.7995005 magnetization 

  free energy =  -0.143161594843E+04  energy without entropy=  -0.143155788706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16914.20195-17330.14013-17257.74845  -160.81188  -509.35377  -229.64684
  Hartree  2671.60350  2512.86890  2544.61247  -132.92967  -398.07867  -182.83189
  E(xc)   -3994.22748 -3992.79063 -3992.72232     0.23336    -1.19152     0.63042
  Local    1965.75226  2529.80203  2428.98418   292.02939   914.36577   411.80221
  n-local -2695.68695 -2695.68695 -2695.68695     0.00000     0.00000     0.00000
  augment  1407.21951  1407.21951  1407.21951     0.00000     0.00000     0.00000
  Kinetic 10521.53928 10523.84410 10513.20153    -0.07926   -11.79333    -0.09158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.63330   -20.51466   -27.77152    -1.55806    -6.05152    -0.13768
  in kB      -9.68453   -14.57276   -19.72772    -1.10678    -4.29874    -0.09780
  external pressure =      -14.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.06 kB
  Total+kin.    11.190       2.439      -1.434      -0.355      -7.107       0.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.61594843 eV

  energy  without entropy=    -1431.55788706  energy(sigma->0) =    -1431.59659464
 
 d Force = 0.2213338E+00[ 0.867E-01, 0.356E+00]  d Energy = 0.2213549E+00-0.210E-04
 d Force =-0.9976989E+01[-0.124E+02,-0.751E+01]  d Ewald  =-0.9975724E+01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.615948  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.217261 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5410: real time    0.6012
    FEWALD:  cpu time    0.0079: real time    0.0107

 real space projection operators:
  total allocation   :      36839.39 KBytes
  max/ min on nodes  :       4617.00       4590.84

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5650: real time   15.8442


--------------------------------------- Iteration   1588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0726
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7664: real time    3.7667
       DOS:  cpu time    0.0021: real time    0.4202
    CHARGE:  cpu time    0.0591: real time    0.0632
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8974: real time    4.3514

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2134692E+00  (-0.6651402E-02)
 number of electron     896.0000397 magnetization 
 augmentation part      199.7946061 magnetization 

  free energy =  -0.143182938881E+04  energy without entropy=  -0.143176336930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.4796
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6160: real time    3.6163
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7441: real time    4.1895

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8090444E-02  (-0.8804214E-02)
 number of electron     896.0000397 magnetization 
 augmentation part      199.7945104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.1831  2.0648  2.0648  1.9288  1.6264  1.4929  1.3160  1.3160  0.9864  0.9864
  0.8343  0.7835  0.7835  0.6377  0.6377  0.5521  0.5521  0.6815  0.6055  0.6055
  0.4835  0.4835  0.4208  0.4208  0.5310  0.2759  0.2759  0.3284  0.3284  0.4330
  0.4330  0.4066  0.4066  0.3353  0.3670  0.3670  0.4375  0.4016

  free energy =  -0.143183747925E+04  energy without entropy=  -0.143177170177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0646
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4403: real time    3.4405
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5711: real time    3.6001

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3966886E-03  (-0.5177177E-03)
 number of electron     896.0000397 magnetization 
 augmentation part      199.7939744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.0708  2.0708  2.0322  2.0322  1.6252  1.4755  1.3584  1.3584  1.0119  1.0119
  0.8332  0.7364  0.7364  0.7834  0.7834  0.5268  0.5268  0.5932  0.5932  0.6757
  0.6178  0.5774  0.4825  0.4825  0.4194  0.4194  0.2690  0.2690  0.4406  0.4406
  0.3959  0.3959  0.3222  0.3222  0.3752  0.3752  0.3271  0.3680  0.3982

  free energy =  -0.143183787594E+04  energy without entropy=  -0.143177200102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1588(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.4729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3421: real time    2.3423
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4057: real time    2.8424

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1733949E-04  (-0.6345673E-04)
 number of electron     896.0000397 magnetization 
 augmentation part      199.7939744 magnetization 

  free energy =  -0.143183789328E+04  energy without entropy=  -0.143177212108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16914.59368-17307.78016-17268.84337  -165.14587  -511.23687  -235.88056
  Hartree  2669.47642  2531.10200  2539.81188  -135.43670  -403.98841  -185.62369
  E(xc)   -3994.14913 -3992.61901 -3992.40707     0.36736    -1.23470     0.62745
  Local    1968.35676  2489.03742  2444.29878   298.69857   922.32209   420.09657
  n-local -2695.56064 -2695.56064 -2695.56064     0.00000     0.00000     0.00000
  augment  1407.15772  1407.15772  1407.15772     0.00000     0.00000     0.00000
  Kinetic 10520.37240 10523.11786 10512.85505     0.07143   -11.50596    -0.14001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.57163   -21.17629   -28.31914    -1.44523    -5.64384    -0.92024
  in kB     -10.35108   -15.04275   -20.11674    -1.02663    -4.00915    -0.65370
  external pressure =      -15.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.56 kB
  Total+kin.    10.580       1.996      -1.907      -0.284      -6.727      -0.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.83789328 eV

  energy  without entropy=    -1431.77212108  energy(sigma->0) =    -1431.81596921
 
 d Force = 0.2218033E+00[ 0.877E-01, 0.356E+00]  d Energy = 0.2219448E+00-0.142E-03
 d Force =-0.1087472E+02[-0.133E+02,-0.842E+01]  d Ewald  =-0.1087363E+02-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.837893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.439206 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5354: real time    0.5850
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4618.83       4587.47

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5826: real time   17.0782


--------------------------------------- Iteration   1589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7210: real time    3.7213
       DOS:  cpu time    0.0023: real time    0.0037
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8525: real time    3.8862

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2168305E+00  (-0.6591407E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7921089 magnetization 

  free energy =  -0.143205470641E+04  energy without entropy=  -0.143198345196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0820
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6173: real time    3.6176
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7470: real time    3.7931

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7055755E-02  (-0.7682105E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7901693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.2518  1.9540  1.9540  1.6950  1.6950  1.6830  1.3482  1.1555  1.0203  1.0203
  0.6975  0.6975  0.8241  0.7842  0.5272  0.5272  0.5253  0.5253  0.4759  0.4759
  0.5211  0.5211  0.2371  0.4661  0.4661  0.4262  0.4262  0.3072  0.3072  0.3966
  0.3966  0.4341  0.3228  0.3585  0.3585  0.3667

  free energy =  -0.143206176216E+04  energy without entropy=  -0.143199015841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0731
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3285: real time    3.3288
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4592: real time    3.4961

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3089326E-03  (-0.4604465E-03)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7916757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.2509  1.8957  1.8957  1.9206  1.7304  1.5509  1.3873  1.1118  1.0005  1.0005
  0.8903  0.8054  0.5401  0.5401  0.6852  0.6852  0.5627  0.5627  0.2462  0.2462
  0.4677  0.4677  0.5425  0.5425  0.3157  0.3157  0.4198  0.4198  0.4967  0.4234
  0.4234  0.4370  0.4370  0.3566  0.3566  0.3268  0.3636

  free energy =  -0.143206207110E+04  energy without entropy=  -0.143199087548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1589(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0723
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2678: real time    2.2681
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3416: real time    2.3687

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3002940E-04  (-0.5412537E-04)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7916757 magnetization 

  free energy =  -0.143206210113E+04  energy without entropy=  -0.143199072139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5532: real time    0.5536
    STRESS:  cpu time    0.1945: real time    0.1945
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16917.37386-17282.97480-17279.19929  -170.02641  -512.32839  -241.87448
  Hartree  2666.45237  2550.70354  2535.03998  -138.42682  -409.56156  -188.04631
  E(xc)   -3994.05819 -3992.45189 -3992.10046     0.50267    -1.25599     0.60776
  Local    1974.16281  2444.48970  2458.86802   306.43193   929.08325   427.73678
  n-local -2695.37917 -2695.37917 -2695.37917     0.00000     0.00000     0.00000
  augment  1407.12795  1407.12795  1407.12795     0.00000     0.00000     0.00000
  Kinetic 10519.13097 10522.42967 10512.55613     0.19502   -11.11180    -0.13514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.56861   -21.68648   -28.71832    -1.32361    -5.17450    -1.71139
  in kB     -11.05929   -15.40517   -20.40029    -0.94024    -3.67575    -1.21570
  external pressure =      -15.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.11 kB
  Total+kin.     9.903       1.673      -2.260      -0.223      -6.269      -0.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06210113 eV

  energy  without entropy=    -1431.99072139  energy(sigma->0) =    -1432.03830788
 
 d Force = 0.2241709E+00[ 0.907E-01, 0.358E+00]  d Energy = 0.2242078E+00-0.370E-04
 d Force =-0.1167052E+02[-0.141E+02,-0.923E+01]  d Ewald  =-0.1166962E+02-0.904E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1277


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.062101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.663414 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5396: real time    0.6394
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4623.19       4588.45

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3873: real time   15.7441


--------------------------------------- Iteration   1590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0690
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7188: real time    3.7192
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8486: real time    3.8778

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2204657E+00  (-0.7249504E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.7884562 magnetization 

  free energy =  -0.143228253678E+04  energy without entropy=  -0.143220749548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0789
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6337: real time    3.6340
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7748: real time    3.8081

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7491552E-02  (-0.8187991E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.7871863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.2439  2.0506  1.9367  1.9367  1.6864  1.5722  1.3243  1.0759  0.9691  0.9691
  0.8454  0.8454  0.9303  0.7948  0.7015  0.7015  0.5399  0.5399  0.5145  0.5145
  0.2642  0.2642  0.5191  0.5191  0.5210  0.4343  0.4343  0.3915  0.3915  0.2689
  0.4292  0.4292  0.3186  0.3461  0.3461  0.3767  0.3767  0.4256  0.3802

  free energy =  -0.143229002833E+04  energy without entropy=  -0.143221535734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0735
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4610: real time    3.4614
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5906: real time    3.6289

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3526437E-03  (-0.4712305E-03)
 number of electron     896.0000148 magnetization 
 augmentation part      199.7868319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.2702  1.9843  1.9843  1.9488  1.4385  1.2105  1.0261  1.0261  0.8850  0.8850
  0.8186  0.8186  0.8396  0.6981  0.6981  0.4997  0.4997  0.4773  0.4773  0.2530
  0.2530  0.5068  0.5068  0.4335  0.4335  0.4687  0.4687  0.2714  0.3230  0.3230
  0.4102  0.3512  0.3512  0.3778  0.3778

  free energy =  -0.143229038097E+04  energy without entropy=  -0.143221572224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1590(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2195: real time    2.2197
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2837: real time    2.3138

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2810422E-04  (-0.5020346E-04)
 number of electron     896.0000148 magnetization 
 augmentation part      199.7868319 magnetization 

  free energy =  -0.143229040908E+04  energy without entropy=  -0.143221577886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16922.45840-17255.98101-17288.75942  -175.43951  -512.68189  -247.57392
  Hartree  2662.24416  2571.82866  2530.72426  -141.77612  -414.82447  -190.29760
  E(xc)   -3993.95135 -3992.29217 -3991.80426     0.64337    -1.25192     0.57335
  Local    1983.39789  2396.24363  2472.22010   315.11190   934.75330   434.88342
  n-local -2695.09983 -2695.09983 -2695.09983     0.00000     0.00000     0.00000
  augment  1407.11805  1407.11805  1407.11805     0.00000     0.00000     0.00000
  Kinetic 10517.75610 10521.75902 10512.22485     0.27642   -10.63595    -0.09520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.62486   -22.05513   -29.00773    -1.18395    -4.64092    -2.50995
  in kB     -11.80961   -15.66704   -20.60588    -0.84103    -3.29672    -1.78296
  external pressure =      -16.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.70 kB
  Total+kin.     9.158       1.463      -2.520      -0.162      -5.729      -1.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29040908 eV

  energy  without entropy=    -1432.21577886  energy(sigma->0) =    -1432.26553234
 
 d Force = 0.2286137E+00[ 0.956E-01, 0.362E+00]  d Energy = 0.2283080E+00 0.306E-03
 d Force =-0.1234994E+02[-0.148E+02,-0.992E+01]  d Ewald  =-0.1234923E+02-0.712E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1213


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.290409  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.891722 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5251: real time    0.6107
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4624.03       4588.17

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4426: real time   15.7562


--------------------------------------- Iteration   1591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0264
     EDDAV:  cpu time    3.8109: real time    3.8112
       DOS:  cpu time    0.0020: real time    0.0056
    CHARGE:  cpu time    0.0576: real time    0.0579
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9377: real time    3.9703

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2255468E+00  (-0.7611279E-02)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7849890 magnetization 

  free energy =  -0.143251592773E+04  energy without entropy=  -0.143243976892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0728
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6055: real time    3.6059
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7403: real time    3.7720

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8563850E-02  (-0.9176922E-02)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7858001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.1047  2.1047  1.9993  1.9993  1.4397  1.1587  1.1145  1.1145  0.9071  0.9071
  0.8971  0.8971  0.6616  0.6616  0.8658  0.8658  0.5082  0.5082  0.5775  0.4957
  0.4957  0.4363  0.4363  0.5087  0.5087  0.2681  0.2681  0.2661  0.3121  0.3418
  0.3418  0.3793  0.3793  0.4425  0.3938  0.3938  0.3558

  free energy =  -0.143252449158E+04  energy without entropy=  -0.143244877327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4657: real time    3.4660
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6028: real time    3.6286

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3709008E-03  (-0.5494367E-03)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7843894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  2.1106  2.1106  1.9907  1.9907  1.4137  1.1445  1.1445  1.1185  1.0138  1.0138
  0.6687  0.6687  0.8467  0.8467  0.8878  0.8878  0.5212  0.5212  0.5817  0.4289
  0.4289  0.4744  0.4744  0.4962  0.4962  0.2753  0.2753  0.2660  0.4159  0.4159
  0.4741  0.3206  0.3206  0.3425  0.3425  0.4112  0.3916  0.3916

  free energy =  -0.143252486248E+04  energy without entropy=  -0.143244870001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1591(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0666
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3140: real time    2.3143
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3814: real time    2.4085

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3408511E-04  (-0.6636602E-04)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7843894 magnetization 

  free energy =  -0.143252489656E+04  energy without entropy=  -0.143244891029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0393: real time    0.0395
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16929.73111-17227.09412-17297.47341  -181.36565  -512.36405  -252.92288
  Hartree  2657.37360  2593.82870  2526.65776  -145.45032  -419.75562  -192.45493
  E(xc)   -3993.81916 -3992.12380 -3991.51114     0.78483    -1.22558     0.52381
  Local    1995.39543  2345.27553  2484.50706   324.62518   939.36731   441.59848
  n-local -2694.66871 -2694.66871 -2694.66871     0.00000     0.00000     0.00000
  augment  1407.15155  1407.15155  1407.15155     0.00000     0.00000     0.00000
  Kinetic 10516.28174 10521.07995 10511.82724     0.32367   -10.08842    -0.01888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.64813   -22.18238   -29.14111    -1.08229    -4.06635    -3.27439
  in kB     -12.53649   -15.75744   -20.70063    -0.76882    -2.88857    -2.32599
  external pressure =      -16.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.40 kB
  Total+kin.     8.412       1.435      -2.654      -0.139      -5.127      -1.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.52489656 eV

  energy  without entropy=    -1432.44891029  energy(sigma->0) =    -1432.49956780
 
 d Force = 0.2346445E+00[ 0.102E+00, 0.368E+00]  d Energy = 0.2344875E+00 0.157E-03
 d Force =-0.1290073E+02[-0.153E+02,-0.105E+02]  d Ewald  =-0.1290018E+02-0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.524897  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.126209 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5203: real time    0.5712
    FEWALD:  cpu time    0.0079: real time    0.0086

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4624.31       4590.28

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5904: real time   15.8425


--------------------------------------- Iteration   1592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0664
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.7236: real time    3.7240
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8535: real time    3.8785

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2331018E+00  (-0.7040406E-02)
 number of electron     895.9999555 magnetization 
 augmentation part      199.7836683 magnetization 

  free energy =  -0.143275796425E+04  energy without entropy=  -0.143268198286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6159: real time    3.6163
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.7808

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8811763E-02  (-0.9536132E-02)
 number of electron     895.9999555 magnetization 
 augmentation part      199.7774115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.0380  2.0380  2.1002  2.1002  1.3662  1.1136  1.1136  1.0456  1.0456  0.8879
  0.8879  0.6788  0.6788  0.6493  0.6493  0.6792  0.6792  0.5515  0.5515  0.5767
  0.2271  0.4144  0.4144  0.2806  0.2806  0.4176  0.4176  0.3380  0.3380  0.3235
  0.4131  0.4131  0.4325  0.3560  0.3859

  free energy =  -0.143276677601E+04  energy without entropy=  -0.143269082010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0652
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4174: real time    3.4178
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.5755

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4045825E-03  (-0.5403725E-03)
 number of electron     895.9999555 magnetization 
 augmentation part      199.7797923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1615  2.1615  1.9585  1.9585  1.3732  1.2370  1.2370  1.0486  1.0486  0.9032
  0.9032  0.7717  0.7717  0.6525  0.6525  0.6599  0.6599  0.5674  0.5674  0.5667
  0.2283  0.3783  0.3783  0.4387  0.4387  0.4618  0.4618  0.3280  0.3280  0.2930
  0.2930  0.4200  0.4200  0.3340  0.3407  0.3812

  free energy =  -0.143276718059E+04  energy without entropy=  -0.143269134980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1592(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0669
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.3131: real time    2.3133
       DOS:  cpu time    0.0018: real time    1.4751
    --------------------------------------------
      LOOP:  cpu time    2.3826: real time    3.8797

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3176134E-04  (-0.6564296E-04)
 number of electron     895.9999555 magnetization 
 augmentation part      199.7797923 magnetization 

  free energy =  -0.143276721235E+04  energy without entropy=  -0.143269115591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5554: real time    0.5556
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16939.04420-17196.64532-17305.29651  -187.77746  -511.45674  -257.86543
  Hartree  2651.52092  2616.64759  2522.92442  -149.43112  -424.37067  -194.24930
  E(xc)   -3993.67279 -3991.96259 -3991.23876     0.92790    -1.18019     0.45643
  Local    2010.22684  2291.82354  2495.50288   334.94921   943.03949   447.58213
  n-local -2694.03518 -2694.03518 -2694.03518     0.00000     0.00000     0.00000
  augment  1407.17336  1407.17336  1407.17336     0.00000     0.00000     0.00000
  Kinetic 10514.64794 10520.35073 10511.31406     0.30542    -9.46799     0.10189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.81458   -22.27934   -29.28722    -1.02605    -3.43610    -3.97429
  in kB     -13.36509   -15.82632   -20.80442    -0.72886    -2.44086    -2.82317
  external pressure =      -16.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.07 kB
  Total+kin.     7.540       1.438      -2.781      -0.154      -4.453      -2.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76721235 eV

  energy  without entropy=    -1432.69115591  energy(sigma->0) =    -1432.74186021
 
 d Force = 0.2423636E+00[ 0.110E+00, 0.375E+00]  d Energy = 0.2423158E+00 0.478E-04
 d Force =-0.1331293E+02[-0.157E+02,-0.109E+02]  d Ewald  =-0.1331252E+02-0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.767212  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.368525 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5203: real time    0.5746
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4628.25       4588.45

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4748: real time   17.5754


--------------------------------------- Iteration   1593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0718
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7576: real time    3.7579
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8843: real time    3.9206

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2441333E+00  (-0.5361031E-02)
 number of electron     895.9999545 magnetization 
 augmentation part      199.7735969 magnetization 

  free energy =  -0.143301131394E+04  energy without entropy=  -0.143293575960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0598
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6430: real time    3.6433
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.7981

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7084825E-02  (-0.7710605E-02)
 number of electron     895.9999545 magnetization 
 augmentation part      199.7701944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1553  2.0319  1.9591  1.9591  1.6236  1.3692  1.3692  1.1846  0.9878  0.9878
  1.0201  0.8758  0.8758  0.6481  0.6481  0.6501  0.6501  0.4376  0.4376  0.5712
  0.5712  0.5798  0.4425  0.4425  0.2486  0.2486  0.4958  0.4958  0.4155  0.4155
  0.3392  0.3392  0.3211  0.3361  0.3361  0.3704  0.4235  0.3974

  free energy =  -0.143301839877E+04  energy without entropy=  -0.143294301594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0600
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4433: real time    3.4438
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5725: real time    3.5986

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2768578E-03  (-0.4666046E-03)
 number of electron     895.9999545 magnetization 
 augmentation part      199.7710708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.1544  2.0227  1.9685  1.9685  1.6311  1.3682  1.3682  1.3656  1.0240  1.0240
  0.9809  0.8859  0.8859  0.6351  0.6351  0.6595  0.6595  0.4811  0.4811  0.5839
  0.5839  0.5184  0.5184  0.4266  0.4266  0.4350  0.4350  0.2435  0.2564  0.4820
  0.3355  0.3355  0.4171  0.4171  0.3163  0.3352  0.3352  0.3655  0.3978

  free energy =  -0.143301867562E+04  energy without entropy=  -0.143294320383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1593(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0594
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2266: real time    2.2268
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2870: real time    2.3128

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1020545E-04  (-0.5577432E-04)
 number of electron     895.9999545 magnetization 
 augmentation part      199.7710708 magnetization 

  free energy =  -0.143301868583E+04  energy without entropy=  -0.143294335355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0426
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16950.22151-17164.99408-17312.18981  -194.64094  -510.05681  -262.34516
  Hartree  2644.74597  2640.35660  2519.33032  -153.85637  -428.58549  -195.87051
  E(xc)   -3993.51889 -3991.80264 -3990.98835     1.07362    -1.11709     0.37555
  Local    2027.64615  2236.17069  2505.33423   346.21085   945.78184   453.02434
  n-local -2693.17395 -2693.17395 -2693.17395     0.00000     0.00000     0.00000
  augment  1407.17263  1407.17263  1407.17263     0.00000     0.00000     0.00000
  Kinetic 10512.88786 10519.50322 10510.63839     0.23293    -8.78642     0.23245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.09322   -22.39901   -29.50802    -0.97991    -2.76397    -4.58333
  in kB     -14.27339   -15.91132   -20.96126    -0.69609    -1.96341    -3.25580
  external pressure =      -17.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.68 kB
  Total+kin.     6.566       1.433      -2.945      -0.181      -3.719      -2.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.01868583 eV

  energy  without entropy=    -1432.94335355  energy(sigma->0) =    -1432.99357507
 
 d Force = 0.2515280E+00[ 0.119E+00, 0.384E+00]  d Energy = 0.2514735E+00 0.546E-04
 d Force =-0.1358103E+02[-0.160E+02,-0.112E+02]  d Ewald  =-0.1358070E+02-0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.018686  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.619998 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5260: real time    0.6001
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4625.16       4589.58

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4560: real time   15.7164


--------------------------------------- Iteration   1594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0564
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7730: real time    3.7733
       DOS:  cpu time    0.0021: real time    0.9556
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9013: real time    4.8729

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2547254E+00  (-0.5276848E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7643564 magnetization 

  free energy =  -0.143327340103E+04  energy without entropy=  -0.143319849618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.4516
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6544: real time    3.6548
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    4.2008

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6337274E-02  (-0.7061595E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7631172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.0547  2.0547  2.0452  1.8634  1.8634  1.3101  1.3101  1.0800  1.0800  0.9612
  0.9612  0.8155  0.6448  0.6448  0.5752  0.5752  0.3789  0.3789  0.6609  0.6052
  0.2130  0.4586  0.4586  0.2932  0.2932  0.4748  0.3569  0.3569  0.4411  0.4411
  0.3188  0.3829  0.3829  0.3784  0.3784  0.3960

  free energy =  -0.143327973830E+04  energy without entropy=  -0.143320435842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0701: real time    0.1280
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3222: real time    3.3225
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4855: real time    3.5437

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2400176E-03  (-0.4029947E-03)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7641538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.0717  2.0368  2.0368  1.8899  1.8899  1.3528  1.3528  1.1604  1.1604  1.0097
  1.0097  0.8457  0.6380  0.6380  0.7098  0.6089  0.6089  0.3665  0.3665  0.6028
  0.4698  0.4698  0.2041  0.3924  0.3924  0.4727  0.3129  0.3129  0.3505  0.3505
  0.3198  0.3426  0.4368  0.4368  0.4363  0.3819  0.3819

  free energy =  -0.143327997832E+04  energy without entropy=  -0.143320479440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1594(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0592
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1941: real time    2.1943
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2638: real time    2.2810

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1513946E-04  (-0.4691324E-04)
 number of electron     895.9999725 magnetization 
 augmentation part      199.7641538 magnetization 

  free energy =  -0.143327999346E+04  energy without entropy=  -0.143320461870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5685: real time    0.5689
    STRESS:  cpu time    0.1935: real time    0.1935
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16963.06185-17132.52279-17318.11780  -201.91148  -508.27597  -266.30703
  Hartree  2637.42927  2664.51966  2516.14410  -158.50835  -432.76039  -197.23869
  E(xc)   -3993.34290 -3991.62226 -3990.74475     1.21926    -1.04576     0.28224
  Local    2047.13951  2179.23379  2513.75333   358.08335   948.05976   457.77097
  n-local -2692.11548 -2692.11548 -2692.11548     0.00000     0.00000     0.00000
  augment  1407.18523  1407.18523  1407.18523     0.00000     0.00000     0.00000
  Kinetic 10511.06395 10518.47324 10509.82610     0.10676    -8.03972     0.38074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.33375   -22.48009   -29.70076    -1.01047    -2.06208    -5.11177
  in kB     -15.15460   -15.96892   -21.09818    -0.71780    -1.46482    -3.63119
  external pressure =      -17.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.33 kB
  Total+kin.     5.598       1.459      -3.073      -0.264      -2.937      -2.852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.27999346 eV

  energy  without entropy=    -1433.20461870  energy(sigma->0) =    -1433.25486854
 
 d Force = 0.2615566E+00[ 0.129E+00, 0.394E+00]  d Energy = 0.2613076E+00 0.249E-03
 d Force =-0.1370324E+02[-0.161E+02,-0.114E+02]  d Ewald  =-0.1370297E+02-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.279993  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.881306 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5239: real time    0.5849
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4625.72       4586.20

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3715: real time   16.9732


--------------------------------------- Iteration   1595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0802
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8568: real time    3.8571
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9877: real time    4.0276

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2636908E+00  (-0.6251909E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7574610 magnetization 

  free energy =  -0.143354366910E+04  energy without entropy=  -0.143346622365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0716
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6217: real time    3.6221
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7562: real time    3.7878

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7885692E-02  (-0.8581419E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7535690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1579  2.1319  2.1319  1.8412  1.8412  1.4146  1.4146  1.2254  1.2254  1.0230
  1.0230  0.8688  0.8688  0.6572  0.6572  0.3891  0.3891  0.5844  0.5844  0.2133
  0.5337  0.5337  0.5927  0.5645  0.4109  0.4109  0.4563  0.4563  0.4704  0.3472
  0.3472  0.3004  0.3004  0.3188  0.3773  0.3773  0.3829  0.3829  0.3891

  free energy =  -0.143355155480E+04  energy without entropy=  -0.143347419888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0623
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4423: real time    3.4425
       DOS:  cpu time    0.0019: real time    0.0046
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5801: real time    3.6015

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3571950E-03  (-0.4999014E-03)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7549082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1130  2.1130  1.8637  1.8637  1.5828  1.5828  1.1332  1.1332  1.0365  0.8636
  0.8636  0.7295  0.7295  0.6586  0.6586  0.4075  0.4075  0.6465  0.6465  0.4513
  0.4513  0.2426  0.5231  0.4502  0.4502  0.3537  0.3537  0.4293  0.3154  0.3596
  0.3596  0.3925  0.3925  0.3814  0.3357

  free energy =  -0.143355191199E+04  energy without entropy=  -0.143347493978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1595(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1102
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    2.2349: real time    2.2352
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3031: real time    2.3734

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2497312E-04  (-0.5896953E-04)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7549082 magnetization 

  free energy =  -0.143355193696E+04  energy without entropy=  -0.143347509962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5602: real time    0.5606
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0057
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16977.34265-17099.63415-17323.04609  -209.53363  -506.23900  -269.69958
  Hartree  2629.57558  2688.96132  2513.26650  -163.32072  -436.57966  -198.32430
  E(xc)   -3993.12809 -3991.41017 -3990.49387     1.36458    -0.96646     0.17802
  Local    2068.52663  2121.61793  2520.88607   370.47056   949.68953   461.79684
  n-local -2690.89934 -2690.89934 -2690.89934     0.00000     0.00000     0.00000
  augment  1407.24090  1407.24090  1407.24090     0.00000     0.00000     0.00000
  Kinetic 10509.23049 10517.29323 10508.93237    -0.08462    -7.25553     0.54111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.42795   -22.46176   -29.74494    -1.10383    -1.35113    -5.50791
  in kB     -15.93188   -15.95589   -21.12956    -0.78412    -0.95979    -3.91259
  external pressure =      -17.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.07 kB
  Total+kin.     4.715       1.559      -3.078      -0.392      -2.126      -3.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.55193696 eV

  energy  without entropy=    -1433.47509962  energy(sigma->0) =    -1433.52632452
 
 d Force = 0.2722007E+00[ 0.139E+00, 0.405E+00]  d Energy = 0.2719435E+00 0.257E-03
 d Force =-0.1368010E+02[-0.160E+02,-0.113E+02]  d Ewald  =-0.1367983E+02-0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.551937  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.153250 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5274: real time    0.5833
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4626.42       4583.53

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5712: real time   15.8670


--------------------------------------- Iteration   1596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0659
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8661: real time    3.8666
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9928: real time    4.0231

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2739816E+00  (-0.6246548E-02)
 number of electron     896.0000099 magnetization 
 augmentation part      199.7496846 magnetization 

  free energy =  -0.143382589358E+04  energy without entropy=  -0.143374550507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0623
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6289: real time    3.6292
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7576: real time    3.7859

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8386597E-02  (-0.9058916E-02)
 number of electron     896.0000099 magnetization 
 augmentation part      199.7460865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.0857  2.0857  1.9237  1.9237  1.6747  1.6747  1.1144  1.1144  1.1115  0.9607
  0.9607  0.8021  0.8021  0.6653  0.6653  0.7137  0.7137  0.3920  0.3920  0.4282
  0.4282  0.5237  0.3426  0.3426  0.2807  0.3054  0.4487  0.4487  0.4179  0.4179
  0.3516  0.3516  0.3587  0.3587  0.4370  0.4181  0.4181

  free energy =  -0.143383428018E+04  energy without entropy=  -0.143375368363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0704
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3830: real time    3.3834
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5262: real time    3.5481

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4221241E-03  (-0.5279523E-03)
 number of electron     896.0000099 magnetization 
 augmentation part      199.7460943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.0750  2.0750  1.9561  1.9561  1.6599  1.6599  1.0949  1.0949  1.0659  1.0659
  1.0368  0.8108  0.8108  0.7765  0.7765  0.6603  0.6603  0.4062  0.4062  0.4525
  0.4525  0.3206  0.3206  0.5245  0.2665  0.3967  0.3967  0.4526  0.4526  0.3573
  0.3573  0.3214  0.4374  0.4185  0.4185  0.3647  0.3647  0.3714

  free energy =  -0.143383470230E+04  energy without entropy=  -0.143375394054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1596(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2663: real time    2.2666
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3357: real time    2.3582

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4470673E-04  (-0.6447572E-04)
 number of electron     896.0000099 magnetization 
 augmentation part      199.7460943 magnetization 

  free energy =  -0.143383474701E+04  energy without entropy=  -0.143375397966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16992.82157-17066.74163-17326.94421  -217.43868  -504.07922  -272.47311
  Hartree  2621.45733  2713.11053  2510.73219  -168.28020  -440.26079  -198.97647
  E(xc)   -3992.89504 -3991.17926 -3990.24308     1.50795    -0.87824     0.06679
  Local    2091.18401  2064.24450  2526.60209   383.28327   951.05378   464.89417
  n-local -2689.51103 -2689.51103 -2689.51103     0.00000     0.00000     0.00000
  augment  1407.31197  1407.31197  1407.31197     0.00000     0.00000     0.00000
  Kinetic 10507.41315 10515.89776 10507.88651    -0.32901    -6.48299     0.70808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.49266   -22.49865   -29.79705    -1.25667    -0.64746    -5.78054
  in kB     -16.68821   -15.98210   -21.16658    -0.89268    -0.45993    -4.10625
  external pressure =      -17.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.79 kB
  Total+kin.     3.838       1.619      -3.072      -0.563      -1.300      -3.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.83474701 eV

  energy  without entropy=    -1433.75397966  energy(sigma->0) =    -1433.80782456
 
 d Force = 0.2829703E+00[ 0.150E+00, 0.416E+00]  d Energy = 0.2828100E+00 0.160E-03
 d Force =-0.1351586E+02[-0.158E+02,-0.112E+02]  d Ewald  =-0.1351558E+02-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.834747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.436060 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5279: real time    0.5856
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4628.81       4581.28

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5525: real time   15.7706


--------------------------------------- Iteration   1597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0597
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8496: real time    3.8499
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9766: real time    3.9993

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2853200E+00  (-0.6254441E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7379817 magnetization 

  free energy =  -0.143412002229E+04  energy without entropy=  -0.143403293286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6199: real time    3.6203
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7481: real time    3.7755

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8503598E-02  (-0.9146492E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7358145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0352  2.0352  1.9192  1.9192  1.6629  1.2578  1.2578  1.1089  1.1089  0.7166
  0.7166  0.8240  0.7804  0.7804  0.3751  0.3751  0.5963  0.5963  0.5896  0.5559
  0.5559  0.4337  0.4337  0.5039  0.5039  0.2733  0.2733  0.3539  0.3539  0.3128
  0.3255  0.3940  0.3940  0.3706  0.3706

  free energy =  -0.143412852589E+04  energy without entropy=  -0.143404187395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0723
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5375: real time    3.5382
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6768: real time    3.7064

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4185213E-03  (-0.5450831E-03)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7352294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.0423  2.0423  1.9476  1.9476  1.6526  1.3263  1.3263  1.0869  1.0869  0.8979
  0.7291  0.7291  0.7943  0.7943  0.6084  0.6084  0.3988  0.3988  0.4128  0.4128
  0.5808  0.5436  0.5436  0.5194  0.5194  0.3762  0.3762  0.3124  0.3124  0.2879
  0.2879  0.3207  0.3207  0.3952  0.3952  0.3664

  free energy =  -0.143412894441E+04  energy without entropy=  -0.143404196078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1597(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0592
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2553: real time    2.2556
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3174: real time    2.3428

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2288985E-04  (-0.6506952E-04)
 number of electron     896.0000112 magnetization 
 augmentation part      199.7352294 magnetization 

  free energy =  -0.143412896730E+04  energy without entropy=  -0.143404211604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5614: real time    0.5618
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.24197-17034.26443-17329.78554  -225.54422  -501.93300  -274.58303
  Hartree  2612.84007  2736.85823  2508.35324  -173.28156  -443.66895  -199.29848
  E(xc)   -3992.63866 -3990.92630 -3989.99577     1.64371    -0.78617    -0.05234
  Local    2115.12811  2007.62317  2531.04141   396.32696   952.15374   467.10167
  n-local -2687.97288 -2687.97288 -2687.97288     0.00000     0.00000     0.00000
  augment  1407.39102  1407.39102  1407.39102     0.00000     0.00000     0.00000
  Kinetic 10505.65768 10514.31241 10506.77674    -0.60915    -5.73064     0.91087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.46811   -22.61026   -29.82325    -1.46426     0.03498    -5.92131
  in kB     -17.38112   -16.06138   -21.18519    -1.04015     0.02485    -4.20625
  external pressure =      -18.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.53 kB
  Total+kin.     3.011       1.623      -3.032      -0.774      -0.474      -3.342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.12896730 eV

  energy  without entropy=    -1434.04211604  energy(sigma->0) =    -1434.10001688
 
 d Force = 0.2941361E+00[ 0.161E+00, 0.427E+00]  d Energy = 0.2942203E+00-0.842E-04
 d Force =-0.1321579E+02[-0.155E+02,-0.109E+02]  d Ewald  =-0.1321547E+02-0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.128967  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.730280 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5397: real time    0.6078
    FEWALD:  cpu time    0.0090: real time    0.0099

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4629.94       4582.69

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6792: real time   15.9144


--------------------------------------- Iteration   1598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0682
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8079: real time    3.8082
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9333: real time    3.9670

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2968446E+00  (-0.6154362E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7254370 magnetization 

  free energy =  -0.143442578902E+04  energy without entropy=  -0.143433112308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0822
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6570: real time    3.6573
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8333

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8638642E-02  (-0.9264711E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7218633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  1.9830  1.9830  1.9245  1.9245  1.5787  1.4213  1.3503  1.3503  1.0254  1.0254
  0.7495  0.7495  0.8757  0.7635  0.7102  0.7102  0.5293  0.5293  0.6027  0.6027
  0.5043  0.5043  0.3640  0.3640  0.4704  0.4704  0.4016  0.4016  0.2459  0.2968
  0.2968  0.2846  0.3097  0.4044  0.4044  0.3852  0.3852  0.3729

  free energy =  -0.143443442766E+04  energy without entropy=  -0.143433956279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0922
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.4153: real time    3.4156
       DOS:  cpu time    0.0021: real time    0.0048
    CHARGE:  cpu time    0.0591: real time    0.0610
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5454: real time    3.6081

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4063057E-03  (-0.5233040E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7217151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.0282  1.9803  1.9803  1.7435  1.7435  1.4283  1.4283  1.1704  1.0897  1.0897
  0.9791  0.7319  0.7319  0.7943  0.7943  0.7432  0.6038  0.6038  0.4421  0.4421
  0.6102  0.6102  0.3613  0.3613  0.4742  0.4742  0.2561  0.4231  0.4231  0.3987
  0.3987  0.2969  0.2969  0.4372  0.3391  0.3391  0.3942  0.3942  0.3247

  free energy =  -0.143443483397E+04  energy without entropy=  -0.143433988766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1598(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0948
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2618: real time    2.2619
       DOS:  cpu time    0.0017: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3229: real time    2.3927

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3394514E-04  (-0.6445519E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7217151 magnetization 

  free energy =  -0.143443486791E+04  energy without entropy=  -0.143433998121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17026.33946-17002.61449-17331.54890  -233.75269  -499.93121  -275.99149
  Hartree  2604.15175  2760.00742  2506.54896  -178.41500  -446.85141  -199.11666
  E(xc)   -3992.36805 -3990.65421 -3989.75298     1.76943    -0.68670    -0.17436
  Local    2139.71321  1952.37370  2533.80624   409.58981   953.19449   468.23731
  n-local -2686.34842 -2686.34842 -2686.34842     0.00000     0.00000     0.00000
  augment  1407.45793  1407.45793  1407.45793     0.00000     0.00000     0.00000
  Kinetic 10503.96657 10512.54012 10505.57680    -0.91729    -5.03135     1.14940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.39794   -22.86943   -29.89184    -1.72574     0.69381    -5.89580
  in kB     -18.04164   -16.24549   -21.23392    -1.22589     0.49286    -4.18813
  external pressure =      -18.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.24 kB
  Total+kin.     2.207       1.515      -3.006      -1.025       0.346      -3.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43486791 eV

  energy  without entropy=    -1434.33998121  energy(sigma->0) =    -1434.40323901
 
 d Force = 0.3056885E+00[ 0.172E+00, 0.439E+00]  d Energy = 0.3059006E+00-0.212E-03
 d Force =-0.1278917E+02[-0.151E+02,-0.105E+02]  d Ewald  =-0.1278880E+02-0.370E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.434868  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.036180 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5368: real time    0.8105
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4631.06       4584.94

    ORTHCH:  cpu time    0.2629: real time    0.2629
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5572: real time   16.1287


--------------------------------------- Iteration   1599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0899
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8458: real time    3.8461
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9715: real time    4.0253

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3083651E+00  (-0.6464566E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7095470 magnetization 

  free energy =  -0.143474319906E+04  energy without entropy=  -0.143463922907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6223: real time    3.6227
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0604
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7526: real time    3.7817

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8949189E-02  (-0.9590640E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7072527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.0608  2.0608  1.9446  1.9446  1.4571  1.4571  1.1942  1.1942  1.1788  0.9106
  0.9106  0.8150  0.8150  0.6623  0.6623  0.5390  0.5390  0.2721  0.2721  0.5624
  0.5624  0.3921  0.3921  0.5008  0.5008  0.2815  0.2768  0.3282  0.3282  0.4302
  0.4302  0.4667  0.3694  0.3694  0.3845  0.3845

  free energy =  -0.143475214825E+04  energy without entropy=  -0.143464826304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0621
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5677: real time    3.5680
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0610
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7047: real time    3.7265

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3550919E-03  (-0.5870416E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7069883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1589  2.0091  1.9605  1.9605  1.4825  1.4825  1.3082  1.3082  0.9224  0.9224
  0.9744  0.9744  0.6850  0.6850  0.7255  0.5684  0.5684  0.2764  0.2764  0.4148
  0.4148  0.4943  0.4943  0.5229  0.5229  0.4846  0.4719  0.4719  0.3756  0.3756
  0.2606  0.2808  0.3100  0.3100  0.3661  0.3661  0.3783

  free energy =  -0.143475250334E+04  energy without entropy=  -0.143464875533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1599(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0719
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    2.3812: real time    2.3815
       DOS:  cpu time    0.0017: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4505: real time    2.4806

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2377528E-05  (-0.7587510E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7069883 magnetization 

  free energy =  -0.143475250572E+04  energy without entropy=  -0.143464881616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5624: real time    0.5628
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17043.84289-16972.18848-17332.22013  -241.95239  -498.19256  -276.66970
  Hartree  2595.39662  2782.28427  2505.23871  -183.43524  -449.91307  -198.71257
  E(xc)   -3992.08489 -3990.37060 -3989.52128     1.87713    -0.58329    -0.29975
  Local    2164.68887  1899.18981  2534.92082   422.71112   954.38542   468.49939
  n-local -2684.70581 -2684.70581 -2684.70581     0.00000     0.00000     0.00000
  augment  1407.51522  1407.51522  1407.51522     0.00000     0.00000     0.00000
  Kinetic 10502.35308 10510.59476 10504.32991    -1.22208    -4.42902     1.44239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.31128   -23.31231   -30.07405    -2.02146     1.26748    -5.74024
  in kB     -18.69043   -16.56009   -21.36335    -1.43596     0.90037    -4.07763
  external pressure =      -18.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.12 kB
  Total+kin.     1.409       1.268      -3.045      -1.305       1.110      -3.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.75250572 eV

  energy  without entropy=    -1434.64881616  energy(sigma->0) =    -1434.71794253
 
 d Force = 0.3173605E+00[ 0.184E+00, 0.451E+00]  d Energy = 0.3176378E+00-0.277E-03
 d Force =-0.1225211E+02[-0.145E+02,-0.997E+01]  d Ewald  =-0.1225167E+02-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1463


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.752506  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.353818 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5295: real time    0.6159
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4630.08       4582.83

    ORTHCH:  cpu time    0.2640: real time    0.2640
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.8279: real time   16.1927


--------------------------------------- Iteration   1600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0606
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8329: real time    3.8333
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9596: real time    3.9839

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3197365E+00  (-0.7178058E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6963737 magnetization 

  free energy =  -0.143507223981E+04  energy without entropy=  -0.143496081249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0631: real time    0.0902
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.6319: real time    3.6322
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8175

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9023553E-02  (-0.9621671E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6950043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1656  1.9817  1.9817  1.7906  1.5729  1.5729  1.3811  1.3811  0.9346  0.9346
  0.9594  0.9594  0.7800  0.7800  0.6352  0.6352  0.7448  0.5006  0.5006  0.6275
  0.2186  0.2702  0.2702  0.5028  0.5028  0.4407  0.4407  0.3948  0.3948  0.4521
  0.4521  0.4552  0.2928  0.2928  0.3297  0.3297  0.3827  0.3583  0.3583

  free energy =  -0.143508126337E+04  energy without entropy=  -0.143496943628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0790
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4285: real time    3.4288
       DOS:  cpu time    0.0019: real time    0.0093
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.5659: real time    3.6114

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4003650E-03  (-0.5599570E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6948267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.0605  2.0605  1.6354  1.6354  1.5714  1.5714  1.4899  1.1004  1.1004  0.8720
  0.7650  0.7650  0.6864  0.6864  0.6935  0.5146  0.5146  0.5956  0.5956  0.3174
  0.3174  0.2946  0.2946  0.4367  0.4367  0.4759  0.4019  0.4019  0.2866  0.3423
  0.3423  0.3279  0.4350  0.3879  0.3879

  free energy =  -0.143508166373E+04  energy without entropy=  -0.143496999932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1600(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0624
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2756: real time    2.2759
       DOS:  cpu time    0.0021: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3368: real time    2.3665

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4950343E-04  (-0.6754991E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6948267 magnetization 

  free energy =  -0.143508171324E+04  energy without entropy=  -0.143497003924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5639: real time    0.5640
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17061.48403-16943.36104-17331.78975  -250.01806  -496.81584  -276.59918
  Hartree  2586.45971  2803.51302  2504.30964  -188.46734  -452.98078  -197.92322
  E(xc)   -3991.77957 -3990.08014 -3989.29279     1.96674    -0.47427    -0.42588
  Local    2189.91918  1848.55333  2534.56068   435.72729   955.95984   467.70780
  n-local -2683.11852 -2683.11852 -2683.11852     0.00000     0.00000     0.00000
  augment  1407.57735  1407.57735  1407.57735     0.00000     0.00000     0.00000
  Kinetic 10500.85588 10508.58757 10503.05585    -1.51261    -3.92815     1.78199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.20149   -23.95989   -30.32902    -2.30399     1.76080    -5.45849
  in kB     -19.32280   -17.02011   -21.54447    -1.63666     1.25080    -3.87749
  external pressure =      -19.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.54 kB
  Total+kin.     0.626       0.865      -3.124      -1.583       1.817      -3.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.08171324 eV

  energy  without entropy=    -1434.97003924  energy(sigma->0) =    -1435.04448857
 
 d Force = 0.3290996E+00[ 0.195E+00, 0.463E+00]  d Energy = 0.3292075E+00-0.108E-03
 d Force =-0.1161685E+02[-0.139E+02,-0.934E+01]  d Ewald  =-0.1161639E+02-0.457E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1608


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.081713  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.683026 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5267: real time    0.6362
    FEWALD:  cpu time    0.0088: real time    0.0092

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4628.81       4586.34

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5998: real time   15.9846


--------------------------------------- Iteration   1601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8218: real time    3.8221
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9473: real time    3.9827

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3299336E+00  (-0.7343517E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6837245 magnetization 

  free energy =  -0.143541159735E+04  energy without entropy=  -0.143529359568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0607
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6542: real time    3.6545
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7916: real time    3.8091

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9286298E-02  (-0.9956109E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6780917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.0364  2.0364  1.6613  1.6613  1.6203  1.6203  1.5943  1.1640  1.1640  0.9122
  0.9122  0.8925  0.7661  0.7661  0.5654  0.5654  0.6763  0.5897  0.5388  0.5388
  0.4572  0.4572  0.2878  0.2878  0.2426  0.4310  0.4310  0.2870  0.3453  0.3453
  0.3466  0.3466  0.3710  0.4153  0.4153  0.4171  0.4171

  free energy =  -0.143542088364E+04  energy without entropy=  -0.143530321802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4883: real time    3.4886
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6172: real time    3.6438

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4077245E-03  (-0.5765586E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6793003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  1.9939  1.9939  1.7558  1.7558  1.6275  1.6042  1.6042  1.1959  1.1959  0.9586
  0.8108  0.8108  0.8557  0.8557  0.5889  0.5889  0.6639  0.6639  0.5031  0.5031
  0.2694  0.2694  0.4411  0.4411  0.2444  0.4314  0.4314  0.4551  0.4551  0.4851
  0.2843  0.3609  0.3609  0.3465  0.3465  0.3569  0.3875  0.4225

  free energy =  -0.143542129137E+04  energy without entropy=  -0.143530346836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1601(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0576
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2451: real time    2.2453
       DOS:  cpu time    0.0020: real time    1.6257
    --------------------------------------------
      LOOP:  cpu time    2.3147: real time    3.9540

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3385097E-04  (-0.6414562E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6793003 magnetization 

  free energy =  -0.143542132522E+04  energy without entropy=  -0.143530365698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5670: real time    0.5673
    STRESS:  cpu time    0.2012: real time    0.2013
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.00493-16916.47267-17330.25743  -257.81285  -495.87638  -275.77392
  Hartree  2577.96518  2823.47015  2503.99188  -193.36957  -455.89418  -196.68482
  E(xc)   -3991.46238 -3989.78729 -3989.07402     2.03483    -0.35758    -0.54561
  Local    2214.61677  1801.11118  2532.52013   448.34111   957.85115   465.77477
  n-local -2681.56835 -2681.56835 -2681.56835     0.00000     0.00000     0.00000
  augment  1407.63169  1407.63169  1407.63169     0.00000     0.00000     0.00000
  Kinetic 10499.44322 10506.54431 10501.72694    -1.76609    -3.55737     2.14952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.01028   -24.70246   -30.66064    -2.57256     2.16564    -5.08007
  in kB     -19.89733   -17.54760   -21.78004    -1.82744     1.53838    -3.60867
  external pressure =      -19.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.99 kB
  Total+kin.    -0.099       0.383      -3.246      -1.859       2.457      -2.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.42132522 eV

  energy  without entropy=    -1435.30365698  energy(sigma->0) =    -1435.38210247
 
 d Force = 0.3396240E+00[ 0.205E+00, 0.474E+00]  d Energy = 0.3396120E+00 0.120E-04
 d Force =-0.1090054E+02[-0.132E+02,-0.863E+01]  d Ewald  =-0.1090006E+02-0.489E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.421325  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.022638 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5275: real time    0.6010
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4630.50       4586.06

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6188: real time   17.6937


--------------------------------------- Iteration   1602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0606
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8112: real time    3.8116
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9376: real time    3.9618

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3379226E+00  (-0.7591417E-02)
 number of electron     895.9999630 magnetization 
 augmentation part      199.6671474 magnetization 

  free energy =  -0.143575921397E+04  energy without entropy=  -0.143563826726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0614
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6288: real time    3.6292
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7574: real time    3.7842

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9282026E-02  (-0.9896678E-02)
 number of electron     895.9999630 magnetization 
 augmentation part      199.6628027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.0093  2.0093  1.8452  1.7333  1.7333  1.3822  1.1046  1.1046  1.1378  0.8769
  0.8769  0.8645  0.8645  0.6503  0.6503  0.6815  0.4840  0.4840  0.4786  0.4786
  0.3696  0.3696  0.4451  0.4451  0.4447  0.4447  0.2591  0.2928  0.2928  0.3575
  0.3575  0.3650  0.3650  0.3746  0.3611

  free energy =  -0.143576849600E+04  energy without entropy=  -0.143564755864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0759
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4629: real time    3.4632
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6053: real time    3.6333

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4170769E-03  (-0.5349271E-03)
 number of electron     895.9999630 magnetization 
 augmentation part      199.6635133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.0383  2.0383  1.8431  1.7173  1.7173  1.4084  1.1512  1.1512  1.1394  0.8873
  0.8873  0.9148  0.9148  0.6636  0.6636  0.6849  0.5127  0.5127  0.4114  0.4114
  0.2434  0.2784  0.2784  0.4774  0.4774  0.4663  0.4663  0.4505  0.4505  0.3248
  0.3248  0.3715  0.3715  0.3708  0.3708  0.3805

  free energy =  -0.143576891307E+04  energy without entropy=  -0.143564795682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1602(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0690
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2663: real time    2.2665
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3391: real time    2.3634

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4117174E-04  (-0.5809354E-04)
 number of electron     895.9999630 magnetization 
 augmentation part      199.6635133 magnetization 

  free energy =  -0.143576895425E+04  energy without entropy=  -0.143564798486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0661: real time    0.0661
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.16098-16891.82528-17327.63106  -265.19023  -495.41789  -274.20188
  Hartree  2569.57908  2841.73335  2504.08127  -198.03523  -458.26025  -195.03627
  E(xc)   -3991.12771 -3989.49509 -3988.86334     2.07998    -0.22995    -0.65905
  Local    2238.81066  1757.56083  2528.99319   460.32310   959.68269   462.74434
  n-local -2680.14359 -2680.14359 -2680.14359     0.00000     0.00000     0.00000
  augment  1407.68035  1407.68035  1407.68035     0.00000     0.00000     0.00000
  Kinetic 10498.11948 10504.55947 10500.42036    -1.98334    -3.35799     2.53331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.87420   -25.56144   -31.09431    -2.80571     2.41660    -4.61955
  in kB     -20.51103   -18.15778   -22.08810    -1.99306     1.71665    -3.28153
  external pressure =      -20.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.50 kB
  Total+kin.    -0.861      -0.196      -3.432      -2.122       2.977      -2.425


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76895425 eV

  energy  without entropy=    -1435.64798486  energy(sigma->0) =    -1435.72863112
 
 d Force = 0.3477195E+00[ 0.212E+00, 0.483E+00]  d Energy = 0.3476290E+00 0.904E-04
 d Force =-0.1011778E+02[-0.124E+02,-0.785E+01]  d Ewald  =-0.1011732E+02-0.454E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.768954  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.370267 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5171: real time    0.5908
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4630.36       4584.80

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5715: real time   15.8380


--------------------------------------- Iteration   1603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0590
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7733: real time    3.7737
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9035: real time    3.9260

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3419284E+00  (-0.8205751E-02)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6502955 magnetization 

  free energy =  -0.143611084150E+04  energy without entropy=  -0.143598941782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0578
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5605: real time    3.5609
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6913: real time    3.7148

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1038404E-01  (-0.1101737E-01)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6480607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.1042  2.1042  1.8448  1.6072  1.6072  1.6352  1.2261  1.1345  1.1345  0.9626
  0.9626  0.9926  0.9926  0.5887  0.5887  0.6745  0.6745  0.5364  0.5364  0.6165
  0.5542  0.4739  0.4739  0.4508  0.4508  0.2554  0.3201  0.3201  0.2921  0.2921
  0.4054  0.4054  0.3758  0.3758  0.3479  0.3846  0.3846  0.3926

  free energy =  -0.143612122554E+04  energy without entropy=  -0.143599980812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0781
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4036: real time    3.4040
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0638: real time    0.0640
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5543: real time    3.5814

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4523803E-03  (-0.5844382E-03)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6485859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.0698  2.0698  1.9219  1.6696  1.6696  1.5168  1.3225  1.0882  1.0882  1.0413
  1.0413  1.0166  1.0166  0.7406  0.7406  0.5917  0.5917  0.5412  0.5412  0.6212
  0.1617  0.5562  0.4618  0.4618  0.4366  0.4366  0.4388  0.4388  0.3460  0.3460
  0.2727  0.2924  0.2924  0.3495  0.3495  0.4002  0.3746  0.3746  0.3471

  free energy =  -0.143612167792E+04  energy without entropy=  -0.143600033117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1603(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0736: real time    0.0982
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2872: real time    2.2876
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3874: real time    2.4125

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3981363E-04  (-0.6186511E-04)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6485859 magnetization 

  free energy =  -0.143612171773E+04  energy without entropy=  -0.143600034622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5641: real time    0.5642
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.72935-16869.67949-17323.92765  -271.99774  -495.44824  -271.90644
  Hartree  2561.82865  2858.24791  2504.82082  -202.30074  -460.57986  -193.06831
  E(xc)   -3990.76985 -3989.20438 -3988.65259     2.10239    -0.09884    -0.76089
  Local    2261.87555  1718.28516  2523.82577   471.40053   961.93634   458.69683
  n-local -2678.86342 -2678.86342 -2678.86342     0.00000     0.00000     0.00000
  augment  1407.74727  1407.74727  1407.74727     0.00000     0.00000     0.00000
  Kinetic 10496.88695 10502.71042 10499.11480    -2.14777    -3.28291     2.89344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.65567   -26.38801   -31.56648    -2.94333     2.52649    -4.14537
  in kB     -21.06615   -18.74494   -22.42351    -2.09082     1.79471    -2.94470
  external pressure =      -20.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.99 kB
  Total+kin.    -1.558      -0.765      -3.638      -2.329       3.381      -2.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.12171773 eV

  energy  without entropy=    -1436.00034622  energy(sigma->0) =    -1436.08126056
 
 d Force = 0.3526108E+00[ 0.216E+00, 0.489E+00]  d Energy = 0.3527635E+00-0.153E-03
 d Force =-0.9281150E+01[-0.116E+02,-0.701E+01]  d Ewald  =-0.9280730E+01-0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.121718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.723030 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5313: real time    0.5879
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4629.66       4584.66

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4866: real time   15.7073


--------------------------------------- Iteration   1604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0777
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7793: real time    3.7797
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9045: real time    3.9466

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3445548E+00  (-0.6190836E-02)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6380843 magnetization 

  free energy =  -0.143646623271E+04  energy without entropy=  -0.143634656063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0602
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6241: real time    3.6243
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7530: real time    3.7787

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9057225E-02  (-0.9662627E-02)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6359772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.1171  2.1171  2.0203  1.7428  1.7428  1.2483  1.2483  1.1572  1.0110  0.9552
  0.9552  0.8866  0.8866  0.6162  0.6162  0.7232  0.6917  0.4654  0.4654  0.2444
  0.2444  0.5176  0.5176  0.4266  0.4266  0.3059  0.3059  0.3170  0.3170  0.4094
  0.4094  0.4266  0.4197  0.4197  0.3686  0.3686

  free energy =  -0.143647528994E+04  energy without entropy=  -0.143635575443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0671
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4779: real time    3.4782
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6040: real time    3.6391

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2867963E-03  (-0.6204975E-03)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6357463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.1139  2.1139  2.0205  1.7366  1.7366  1.1978  1.1978  1.1848  0.9696  0.9002
  0.9002  0.9632  0.9632  0.8283  0.6503  0.6503  0.6916  0.4731  0.4731  0.2374
  0.2374  0.4562  0.4562  0.5006  0.5006  0.5138  0.2974  0.2974  0.3945  0.3945
  0.3184  0.3184  0.4038  0.4038  0.3347  0.4001  0.3780

  free energy =  -0.143647557673E+04  energy without entropy=  -0.143635595400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1604(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0608
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4053: real time    2.4055
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4761: real time    2.4936

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1863700E-04  (-0.7444496E-04)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6357463 magnetization 

  free energy =  -0.143647559537E+04  energy without entropy=  -0.143635588120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5646: real time    0.5647
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17128.51494-16850.24915-17319.17287  -278.08072  -495.93970  -268.92528
  Hartree  2554.42597  2872.97980  2506.00917  -206.03151  -462.58973  -190.68486
  E(xc)   -3990.39647 -3988.92009 -3988.44942     2.09755     0.04213    -0.85145
  Local    2283.84268  1683.50063  2517.17925   481.25464   964.36826   453.56073
  n-local -2677.73349 -2677.73349 -2677.73349     0.00000     0.00000     0.00000
  augment  1407.82720  1407.82720  1407.82720     0.00000     0.00000     0.00000
  Kinetic 10495.72753 10500.99946 10497.84407    -2.26098    -3.36153     3.21252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.45300   -27.22711   -32.12756    -3.02101     2.51942    -3.68834
  in kB     -21.63254   -19.34100   -22.82208    -2.14600     1.78969    -2.62004
  external pressure =      -21.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.51 kB
  Total+kin.    -2.259      -1.358      -3.903      -2.507       3.681      -1.760


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47559537 eV

  energy  without entropy=    -1436.35588120  energy(sigma->0) =    -1436.43569065
 
 d Force = 0.3537218E+00[ 0.216E+00, 0.492E+00]  d Energy = 0.3538776E+00-0.156E-03
 d Force =-0.8399766E+01[-0.107E+02,-0.613E+01]  d Ewald  =-0.8399417E+01-0.349E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1323


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.475595  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.076908 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5410: real time    0.6602
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4627.69       4582.55

    ORTHCH:  cpu time    0.2632: real time    0.2632
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7148: real time   16.0686


--------------------------------------- Iteration   1605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0760
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7414: real time    3.7417
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8682: real time    3.9067

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3424598E+00  (-0.5221709E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6265809 magnetization 

  free energy =  -0.143681803651E+04  energy without entropy=  -0.143670105238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0597
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6544: real time    3.6546
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7924: real time    3.8098

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8532772E-02  (-0.9227927E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6219106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.1127  2.1127  1.9886  1.7660  1.7660  1.3375  1.3375  0.9427  0.9427  1.0935
  1.0343  0.9968  0.9968  0.6530  0.6530  0.6958  0.6958  0.1667  0.4726  0.4726
  0.6315  0.6027  0.6027  0.2141  0.4646  0.4646  0.4740  0.4740  0.2970  0.2970
  0.4661  0.3253  0.3253  0.4054  0.4054  0.3317  0.3926  0.3871  0.3568

  free energy =  -0.143682656928E+04  energy without entropy=  -0.143670955271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0626
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4104: real time    3.4106
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5475: real time    3.5689

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3796142E-03  (-0.5198574E-03)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6215932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  1.9836  1.9836  1.9897  1.8484  1.3933  1.3933  1.1360  0.9926  0.9926  0.9837
  0.9837  0.8209  0.8209  0.7833  0.6271  0.6271  0.1516  0.5776  0.5776  0.4560
  0.4560  0.2152  0.5020  0.4211  0.4211  0.3520  0.3520  0.4326  0.4326  0.3080
  0.3080  0.3973  0.3973  0.3292  0.3551

  free energy =  -0.143682694890E+04  energy without entropy=  -0.143670993185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1605(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0599
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2605: real time    2.2607
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3222: real time    2.3481

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2992951E-04  (-0.5931049E-04)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6215932 magnetization 

  free energy =  -0.143682697883E+04  energy without entropy=  -0.143670995894E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5614: real time    0.5618
    STRESS:  cpu time    0.2070: real time    0.2070
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.35680-16833.69658-17313.40334  -283.28629  -496.82901  -265.31147
  Hartree  2547.60594  2885.56754  2507.93990  -209.33814  -464.30595  -187.98468
  E(xc)   -3990.01771 -3988.65051 -3988.25921     2.06641     0.18591    -0.92970
  Local    2304.33861  1653.70996  2508.82833   489.86198   966.85156   447.50351
  n-local -2676.76688 -2676.76688 -2676.76688     0.00000     0.00000     0.00000
  augment  1407.89610  1407.89610  1407.89610     0.00000     0.00000     0.00000
  Kinetic 10494.64168 10499.44777 10496.57813    -2.32819    -3.54236     3.47190
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.29053   -28.12407   -32.81844    -3.02424     2.36015    -3.25044
  in kB     -22.22748   -19.97817   -23.31285    -2.14829     1.67655    -2.30898
  external pressure =      -21.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.08 kB
  Total+kin.    -2.978      -2.007      -4.258      -2.645       3.848      -1.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.82697883 eV

  energy  without entropy=    -1436.70995894  energy(sigma->0) =    -1436.78797220
 
 d Force = 0.3510685E+00[ 0.212E+00, 0.490E+00]  d Energy = 0.3513835E+00-0.315E-03
 d Force =-0.7480555E+01[-0.975E+01,-0.521E+01]  d Ewald  =-0.7480298E+01-0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.826979  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.428291 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5296: real time    0.5918
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4629.38       4579.17

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4758: real time   15.7166


--------------------------------------- Iteration   1606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0776
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7435: real time    3.7439
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8712: real time    3.9110

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3358478E+00  (-0.4839406E-02)
 number of electron     895.9999745 magnetization 
 augmentation part      199.6111153 magnetization 

  free energy =  -0.143716279668E+04  energy without entropy=  -0.143704811686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0612
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6384: real time    3.6388
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.8030

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8448141E-02  (-0.9016730E-02)
 number of electron     895.9999745 magnetization 
 augmentation part      199.6092208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.0490  2.0490  1.9757  1.9068  1.4474  1.4474  1.1763  1.0640  1.0640  0.9878
  0.9878  0.8859  0.8329  0.8329  0.6839  0.6839  0.1820  0.4871  0.4871  0.5472
  0.5472  0.4273  0.4273  0.5465  0.5465  0.2236  0.3448  0.3448  0.3078  0.3078
  0.4282  0.4282  0.3467  0.3467  0.3941  0.3941  0.4163

  free energy =  -0.143717124482E+04  energy without entropy=  -0.143705661338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.1043
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5329: real time    3.5332
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6772: real time    3.7317

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3362400E-03  (-0.5176867E-03)
 number of electron     895.9999745 magnetization 
 augmentation part      199.6079904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.0504  2.0504  2.0060  1.8918  1.3535  1.3535  1.1736  1.1736  1.1079  1.1079
  0.9790  0.9790  0.8954  0.8954  0.6984  0.6984  0.6428  0.6428  0.1613  0.4951
  0.4951  0.2068  0.4192  0.4192  0.4393  0.4393  0.4972  0.3491  0.3491  0.3049
  0.3290  0.3290  0.4072  0.4072  0.3397  0.4351  0.3985  0.3985

  free energy =  -0.143717158106E+04  energy without entropy=  -0.143705691746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1606(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0595: real time    0.0861
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2757: real time    2.2759
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3621: real time    2.3893

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1396202E-04  (-0.5477332E-04)
 number of electron     895.9999745 magnetization 
 augmentation part      199.6079904 magnetization 

  free energy =  -0.143717159503E+04  energy without entropy=  -0.143705698439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.13103-16820.13255-17306.66578  -287.47105  -498.01925  -261.13382
  Hartree  2540.93722  2896.04228  2510.47326  -212.12029  -465.34648  -184.94698
  E(xc)   -3989.63508 -3988.40233 -3988.08927     2.00732     0.32995    -0.99582
  Local    2323.62381  1628.95952  2498.86494   496.97345   968.92690   440.51201
  n-local -2675.94692 -2675.94692 -2675.94692     0.00000     0.00000     0.00000
  augment  1407.92940  1407.92940  1407.92940     0.00000     0.00000     0.00000
  Kinetic 10493.60054 10498.05284 10495.35724    -2.34529    -3.79965     3.67210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.25355   -29.12925   -33.70861    -2.95586     2.09147    -2.89251
  in kB     -22.91157   -20.69220   -23.94519    -2.09972     1.48569    -2.05472
  external pressure =      -22.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.76 kB
  Total+kin.    -3.775      -2.748      -4.755      -2.743       3.909      -1.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.17159503 eV

  energy  without entropy=    -1437.05698439  energy(sigma->0) =    -1437.13339148
 
 d Force = 0.3445506E+00[ 0.204E+00, 0.485E+00]  d Energy = 0.3446162E+00-0.656E-04
 d Force =-0.6527306E+01[-0.880E+01,-0.426E+01]  d Ewald  =-0.6527170E+01-0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.171595  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.772908 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5187: real time    0.5736
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4626.14       4584.66

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6216: real time   15.9451


--------------------------------------- Iteration   1607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0800
    SETDIJ:  cpu time    0.0242: real time    0.0266
     EDDAV:  cpu time    3.7408: real time    3.7411
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8673: real time    3.9122

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3245214E+00  (-0.5291487E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5975090 magnetization 

  free energy =  -0.143749610251E+04  energy without entropy=  -0.143738287296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0776
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6239: real time    3.6242
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7526: real time    3.7953

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9141607E-02  (-0.9758625E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5954965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  1.9917  1.9917  1.8240  1.5796  1.5796  1.4345  1.2605  1.2605  0.9937  0.9937
  1.0486  0.7290  0.7290  0.6917  0.6917  0.5236  0.5236  0.6160  0.4600  0.4600
  0.2291  0.2291  0.4386  0.4386  0.4572  0.4572  0.3152  0.3152  0.3440  0.3440
  0.4522  0.3620  0.3620  0.3859  0.4080

  free energy =  -0.143750524412E+04  energy without entropy=  -0.143739212746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0601
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4642: real time    3.4645
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5983: real time    3.6179

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3618033E-03  (-0.5549838E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5956173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  1.9606  1.9606  1.8409  1.6514  1.6514  1.4573  1.3003  1.3003  0.9856  0.9856
  1.0439  0.7461  0.7461  0.6763  0.6763  0.5587  0.5587  0.5969  0.4946  0.4946
  0.4639  0.4639  0.2265  0.2265  0.4299  0.4299  0.3126  0.3126  0.3558  0.3558
  0.4468  0.4130  0.4130  0.3707  0.3707  0.3979

  free energy =  -0.143750560592E+04  energy without entropy=  -0.143739257963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1607(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3636: real time    2.3668
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4348: real time    2.4622

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2129683E-04  (-0.6515116E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5956173 magnetization 

  free energy =  -0.143750562722E+04  energy without entropy=  -0.143739250862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.75714-16809.61407-17299.01716  -290.50568  -499.38777  -256.47477
  Hartree  2535.50974  2904.36998  2513.74889  -214.20468  -466.10450  -181.78156
  E(xc)   -3989.24467 -3988.15521 -3987.92262     1.92237     0.46774    -1.04751
  Local    2340.62493  1609.52563  2487.33165   502.32706   970.83426   432.86835
  n-local -2675.20683 -2675.20683 -2675.20683     0.00000     0.00000     0.00000
  augment  1407.97366  1407.97366  1407.97366     0.00000     0.00000     0.00000
  Kinetic 10492.63367 10496.75222 10494.16382    -2.31587    -4.06021     3.80731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.09812   -29.98610   -34.56007    -2.77680     1.74952    -2.62818
  in kB     -23.51152   -21.30087   -24.55003    -1.97252     1.24279    -1.86695
  external pressure =      -23.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -4.37 kB
  Total+kin.    -4.475      -3.397      -5.225      -2.770       3.884      -0.914


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.50562722 eV

  energy  without entropy=    -1437.39250862  energy(sigma->0) =    -1437.46792102
 
 d Force = 0.3342480E+00[ 0.193E+00, 0.475E+00]  d Energy = 0.3340322E+00 0.216E-03
 d Force =-0.5541041E+01[-0.781E+01,-0.327E+01]  d Ewald  =-0.5541020E+01-0.214E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.505627  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.106940 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.5992
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4629.23       4586.20

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6098: real time   15.8848


--------------------------------------- Iteration   1608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8157: real time    3.8161
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9420: real time    3.9660

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3105293E+00  (-0.6368159E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.5868553 magnetization 

  free energy =  -0.143781613525E+04  energy without entropy=  -0.143770315344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0724
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6239: real time    3.6242
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7658: real time    3.7911

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1002443E-01  (-0.1064197E-01)
 number of electron     896.0000028 magnetization 
 augmentation part      199.5823208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.0845  1.9650  1.9650  1.8247  1.5875  1.4560  1.3197  1.3197  0.9935  0.9935
  0.8911  0.8911  0.7881  0.7881  0.7599  0.6449  0.6449  0.2203  0.2203  0.5981
  0.4739  0.4739  0.5170  0.5170  0.4315  0.4315  0.2828  0.3813  0.3813  0.3270
  0.3270  0.4703  0.4703  0.4226  0.4226  0.3674  0.3674  0.4059

  free energy =  -0.143782615967E+04  energy without entropy=  -0.143771318136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0762
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5315: real time    3.5318
       DOS:  cpu time    0.0021: real time    0.0049
    CHARGE:  cpu time    0.0587: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6614: real time    3.7070

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4363622E-03  (-0.6015662E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.5829691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.0936  1.9710  1.9710  1.8270  1.5989  1.4598  1.3223  1.3223  1.0011  1.0011
  0.9162  0.9162  0.8761  0.8761  0.6198  0.6198  0.7454  0.2187  0.2187  0.5847
  0.5546  0.5546  0.4687  0.4687  0.4616  0.4616  0.2853  0.4179  0.4179  0.3786
  0.3786  0.3411  0.3411  0.4702  0.4077  0.4077  0.3538  0.4316  0.3904

  free energy =  -0.143782659604E+04  energy without entropy=  -0.143771375007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1608(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0662
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3832: real time    2.3835
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4548: real time    2.4772

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1601742E-04  (-0.7146258E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.5829691 magnetization 

  free energy =  -0.143782661205E+04  energy without entropy=  -0.143771373476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.19521-16802.14592-17290.52432  -292.27827  -500.79448  -251.42957
  Hartree  2530.40834  2910.44382  2517.50139  -215.57145  -466.27859  -178.37205
  E(xc)   -3988.85323 -3987.91626 -3987.76192     1.81165     0.59479    -1.08558
  Local    2356.15624  1595.42678  2474.49880   505.74221   972.09943   424.56875
  n-local -2674.54803 -2674.54803 -2674.54803     0.00000     0.00000     0.00000
  augment  1408.02436  1408.02436  1408.02436     0.00000     0.00000     0.00000
  Kinetic 10491.76307 10495.52540 10492.99381    -2.22902    -4.26088     3.89435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.87594   -30.82134   -35.44739    -2.52489     1.36028    -2.42409
  in kB     -24.06405   -21.89419   -25.18035    -1.79357     0.96628    -1.72197
  external pressure =      -23.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -4.96 kB
  Total+kin.    -5.114      -4.044      -5.725      -2.751       3.789      -0.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.82661205 eV

  energy  without entropy=    -1437.71373476  energy(sigma->0) =    -1437.78898629
 
 d Force = 0.3210769E+00[ 0.180E+00, 0.463E+00]  d Energy = 0.3209848E+00 0.921E-04
 d Force =-0.4523481E+01[-0.679E+01,-0.226E+01]  d Ewald  =-0.4523559E+01 0.779E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.826612  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.427925 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5297: real time    0.5818
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4626.70       4588.17

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7552: real time   15.9870


--------------------------------------- Iteration   1609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0589
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7832: real time    3.7835
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    3.9317

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2954670E+00  (-0.6914935E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.5748433 magnetization 

  free energy =  -0.143812206303E+04  energy without entropy=  -0.143800799456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0664
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6357: real time    3.6365
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7749: real time    3.7978

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1022201E-01  (-0.1081008E-01)
 number of electron     896.0000079 magnetization 
 augmentation part      199.5715564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1759  1.9458  1.8640  1.8640  1.4404  1.3045  1.3045  1.1379  1.1379  1.0309
  1.0309  0.9953  0.6313  0.6313  0.6263  0.5665  0.5665  0.4451  0.4451  0.2354
  0.2354  0.5369  0.4298  0.4298  0.3549  0.3549  0.3403  0.3403  0.3404  0.3404
  0.4539  0.4539  0.4099  0.4099  0.4234  0.3881

  free energy =  -0.143813228503E+04  energy without entropy=  -0.143801795303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4137: real time    3.4142
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5506: real time    3.5697

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4524407E-03  (-0.5707998E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.5721798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1606  1.9735  1.8256  1.8256  1.5916  1.3109  1.3109  1.1419  1.1419  1.0853
  1.0242  1.0242  0.5963  0.5963  0.6768  0.6768  0.2044  0.2044  0.5762  0.5762
  0.4642  0.4642  0.3904  0.3904  0.4176  0.4176  0.4739  0.4739  0.3668  0.3668
  0.3341  0.3341  0.4194  0.4194  0.3856  0.3856  0.3865

  free energy =  -0.143813273748E+04  energy without entropy=  -0.143801845448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1609(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0584
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2208: real time    2.2210
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2915: real time    2.3073

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5112411E-04  (-0.6003129E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.5721798 magnetization 

  free energy =  -0.143813278860E+04  energy without entropy=  -0.143801849208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1944: real time    0.1944
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.44733-16797.68394-17281.26367  -292.69787  -502.08706  -246.10331
  Hartree  2525.84392  2914.24822  2521.87955  -216.16113  -465.89097  -174.89042
  E(xc)   -3988.46458 -3987.68694 -3987.60542     1.67508     0.70797    -1.11255
  Local    2369.94901  1586.56748  2460.23567   507.07928   972.61801   415.84172
  n-local -2673.93268 -2673.93268 -2673.93268     0.00000     0.00000     0.00000
  augment  1408.06308  1408.06308  1408.06308     0.00000     0.00000     0.00000
  Kinetic 10490.97286 10494.32666 10491.81582    -2.10095    -4.35516     3.95035
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.64721   -31.72960   -36.43912    -2.20559     0.99279    -2.31421
  in kB     -24.61193   -22.53938   -25.88483    -1.56676     0.70524    -1.64392
  external pressure =      -24.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.60 kB
  Total+kin.    -5.735      -4.753      -6.303      -2.683       3.672      -0.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.13278860 eV

  energy  without entropy=    -1438.01849208  energy(sigma->0) =    -1438.09468976
 
 d Force = 0.3062255E+00[ 0.165E+00, 0.448E+00]  d Energy = 0.3061765E+00 0.489E-04
 d Force =-0.3470577E+01[-0.573E+01,-0.121E+01]  d Ewald  =-0.3470771E+01 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.132789  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.734101 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5254: real time    0.6105
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4627.55       4586.91

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4495: real time   15.6788


--------------------------------------- Iteration   1610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0586
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8252: real time    3.8256
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9523: real time    3.9742

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2810864E+00  (-0.6165917E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5621216 magnetization 

  free energy =  -0.143841382383E+04  energy without entropy=  -0.143829613540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0627
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6209: real time    3.6212
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7498: real time    3.7791

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9485850E-02  (-0.1004799E-01)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5615372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1472  1.9945  1.8367  1.8367  1.6280  1.3620  1.3620  1.1924  1.1924  1.1172
  1.0409  1.0409  0.6761  0.6761  0.6878  0.6878  0.6984  0.5621  0.5621  0.4098
  0.4098  0.2097  0.2097  0.6082  0.3888  0.3888  0.3907  0.3907  0.4050  0.4050
  0.3397  0.3397  0.4267  0.4267  0.4063  0.4063  0.3582  0.3732  0.4486

  free energy =  -0.143842330969E+04  energy without entropy=  -0.143830596772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0639
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.3849: real time    3.3852
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5213: real time    3.5434

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4399690E-03  (-0.5371746E-03)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5605872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  2.0931  1.8684  1.8684  1.7155  1.6650  1.2402  1.2402  0.9923  0.9923  0.7539
  0.7539  0.8305  0.8305  0.7559  0.7559  0.2000  0.2000  0.5459  0.5459  0.4303
  0.4303  0.4569  0.4569  0.5174  0.5174  0.3961  0.3961  0.3765  0.3765  0.3305
  0.3305  0.3805  0.4151  0.4151  0.4345

  free energy =  -0.143842374965E+04  energy without entropy=  -0.143830638149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1610(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0704
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2637: real time    2.2640
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3364: real time    2.3627

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3965470E-04  (-0.5803722E-04)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5605872 magnetization 

  free energy =  -0.143842378931E+04  energy without entropy=  -0.143830646520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5617: real time    0.5618
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.55915-16796.13512-17271.31947  -291.69999  -503.11289  -240.60797
  Hartree  2521.75650  2915.97376  2527.11930  -215.98538  -464.79830  -171.48287
  E(xc)   -3988.08112 -3987.46353 -3987.44997     1.51449     0.79640    -1.12582
  Local    2382.21152  1582.76568  2444.47679   506.26565   972.02131   406.99955
  n-local -2673.39180 -2673.39180 -2673.39180     0.00000     0.00000     0.00000
  augment  1408.09794  1408.09794  1408.09794     0.00000     0.00000     0.00000
  Kinetic 10490.27276 10493.09968 10490.64207    -1.93916    -4.28247     3.97286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.32482   -32.68487   -37.45662    -1.84439     0.62405    -2.24425
  in kB     -25.09328   -23.21796   -26.60762    -1.31018     0.44330    -1.59422
  external pressure =      -24.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.23 kB
  Total+kin.    -6.274      -5.506      -6.905      -2.581       3.514      -0.393


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.42378931 eV

  energy  without entropy=    -1438.30646520  energy(sigma->0) =    -1438.38468127
 
 d Force = 0.2912091E+00[ 0.150E+00, 0.432E+00]  d Energy = 0.2910007E+00 0.208E-03
 d Force =-0.2381165E+01[-0.464E+01,-0.126E+00]  d Ewald  =-0.2381445E+01 0.279E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.423789  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.025102 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5196: real time    0.5793
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4627.12       4584.09

    ORTHCH:  cpu time    0.2564: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4849: real time   15.7125


--------------------------------------- Iteration   1611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0833
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8352: real time    3.8361
       DOS:  cpu time    0.0021: real time    0.0135
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9613: real time    4.0203

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2676084E+00  (-0.5074696E-02)
 number of electron     896.0000235 magnetization 
 augmentation part      199.5529312 magnetization 

  free energy =  -0.143869135803E+04  energy without entropy=  -0.143856940402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0737: real time    0.1101
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6380: real time    3.6383
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8056: real time    3.8434

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8369005E-02  (-0.8908032E-02)
 number of electron     896.0000235 magnetization 
 augmentation part      199.5515558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  2.0502  1.8902  1.8902  1.6928  1.5624  1.3632  1.3632  1.0063  1.0063  0.8898
  0.8898  0.8470  0.7770  0.7770  0.6873  0.6873  0.2097  0.2097  0.4350  0.4350
  0.4745  0.4745  0.5217  0.5217  0.2690  0.5439  0.4377  0.4377  0.3679  0.3679
  0.5010  0.3340  0.3602  0.4265  0.4265  0.4168  0.3823

  free energy =  -0.143869972703E+04  energy without entropy=  -0.143857776737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0689
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.4000: real time    3.4003
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5404: real time    3.5648

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3620863E-03  (-0.4765246E-03)
 number of electron     896.0000235 magnetization 
 augmentation part      199.5505650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  2.0348  1.8633  1.8633  1.6464  1.5957  1.3567  1.3567  0.9994  0.9994  0.9504
  0.9504  0.8892  0.8892  0.8088  0.6768  0.6768  0.2191  0.2191  0.5612  0.5612
  0.4177  0.4177  0.4833  0.4833  0.5814  0.2638  0.3683  0.3683  0.4975  0.4975
  0.3531  0.3531  0.4240  0.4240  0.3499  0.4184  0.4184  0.3766

  free energy =  -0.143870008912E+04  energy without entropy=  -0.143857807998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1611(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0624
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    2.2151: real time    2.2155
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2770: real time    2.3058

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2974489E-04  (-0.4965059E-04)
 number of electron     896.0000235 magnetization 
 augmentation part      199.5505650 magnetization 

  free energy =  -0.143870011886E+04  energy without entropy=  -0.143857814883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0394: real time    0.0397
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.61137-16797.35825-17260.78510  -289.24747  -503.72429  -235.06264
  Hartree  2518.28932  2915.71122  2532.41057  -214.95240  -462.96903  -167.97305
  E(xc)   -3987.70418 -3987.24166 -3987.29107     1.33403     0.86166    -1.12748
  Local    2392.80843  1583.74345  2428.09091   503.16705   970.17402   397.97496
  n-local -2672.84790 -2672.84790 -2672.84790     0.00000     0.00000     0.00000
  augment  1408.13542  1408.13542  1408.13542     0.00000     0.00000     0.00000
  Kinetic 10489.67352 10491.84595 10489.48158    -1.75505    -4.02643     3.96377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.88824   -33.64324   -38.43707    -1.45384     0.31592    -2.22445
  in kB     -25.49350   -23.89875   -27.30409    -1.03275     0.22442    -1.58015
  external pressure =      -25.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.82 kB
  Total+kin.    -6.717      -6.267      -7.488      -2.448       3.358      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.70011886 eV

  energy  without entropy=    -1438.57814883  energy(sigma->0) =    -1438.65946219
 
 d Force = 0.2768878E+00[ 0.137E+00, 0.417E+00]  d Energy = 0.2763296E+00 0.558E-03
 d Force =-0.1258928E+01[-0.351E+01, 0.991E+00]  d Ewald  =-0.1259261E+01 0.333E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.700119  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.301431 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5314: real time    0.5814
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4626.84       4582.41

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5197: real time   15.7837


--------------------------------------- Iteration   1612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0629
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.7908: real time    3.7912
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9232: real time    3.9433

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2544299E+00  (-0.5074579E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.5425042 magnetization 

  free energy =  -0.143895451906E+04  energy without entropy=  -0.143882636604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0710: real time    0.1049
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.6167: real time    3.6173
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7811: real time    3.8167

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8841172E-02  (-0.9379271E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.5387942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7548
  2.0276  2.0276  1.8493  1.7188  1.4355  1.4355  1.0166  1.0166  1.0602  1.0602
  0.5252  0.5252  0.6866  0.6866  0.7067  0.7067  0.6142  0.6142  0.2204  0.2204
  0.6046  0.4247  0.4247  0.3945  0.3945  0.2875  0.3429  0.3429  0.3478  0.4199
  0.4199  0.4569  0.4569  0.4832  0.4637

  free energy =  -0.143896336024E+04  energy without entropy=  -0.143883532735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0612
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4678: real time    3.4683
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6058: real time    3.6253

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4007010E-03  (-0.5013524E-03)
 number of electron     896.0000263 magnetization 
 augmentation part      199.5397828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  2.0151  2.0151  1.8023  1.8023  1.4557  1.4557  1.0336  1.0336  1.0292  1.0292
  0.7771  0.7771  0.6853  0.6853  0.5779  0.5779  0.6215  0.6215  0.6350  0.2205
  0.2205  0.4428  0.4428  0.3962  0.3962  0.4364  0.4364  0.5014  0.2957  0.3362
  0.3531  0.3531  0.3704  0.4151  0.4151  0.4635

  free energy =  -0.143896376094E+04  energy without entropy=  -0.143883566773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1612(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0586
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2367: real time    2.2369
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3057: real time    2.3232

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3871879E-04  (-0.5193272E-04)
 number of electron     896.0000263 magnetization 
 augmentation part      199.5397828 magnetization 

  free energy =  -0.143896379966E+04  energy without entropy=  -0.143883576050E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5550: real time    0.5554
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.71378-16801.16933-17249.76102  -285.33254  -503.78765  -229.59034
  Hartree  2515.01789  2913.31395  2538.34882  -213.05729  -460.39044  -164.76914
  E(xc)   -3987.33814 -3987.02161 -3987.12570     1.13289     0.90069    -1.11608
  Local    2402.26002  1589.42768  2410.52901   497.76720   966.95751   389.34541
  n-local -2672.23955 -2672.23955 -2672.23955     0.00000     0.00000     0.00000
  augment  1408.18883  1408.18883  1408.18883     0.00000     0.00000     0.00000
  Kinetic 10489.15625 10490.54307 10488.30435    -1.55118    -3.57904     3.90861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.29996   -34.58843   -39.38674    -1.04093     0.10107    -2.22154
  in kB     -25.78597   -24.57017   -27.97869    -0.73943     0.07179    -1.57809
  external pressure =      -26.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -7.37 kB
  Total+kin.    -7.038      -7.023      -8.059      -2.286       3.226      -0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.96379966 eV

  energy  without entropy=    -1438.83576050  energy(sigma->0) =    -1438.92111994
 
 d Force = 0.2641948E+00[ 0.125E+00, 0.403E+00]  d Energy = 0.2636808E+00 0.514E-03
 d Force =-0.1102804E+00[-0.236E+01, 0.213E+01]  d Ewald  =-0.1106396E+00 0.359E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.963800  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.565112 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5352: real time    0.5838
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4625.44       4582.83

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5617: real time   15.7595


--------------------------------------- Iteration   1613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0660
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.8431: real time    3.8434
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9678: real time    3.9989

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2438482E+00  (-0.5789838E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.5310360 magnetization 

  free energy =  -0.143920760913E+04  energy without entropy=  -0.143907265752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6030: real time    3.6034
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7394: real time    3.7607

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9368398E-02  (-0.9933643E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.5303867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  2.0890  1.9978  1.9978  1.5264  1.4304  1.4304  1.2409  1.0743  1.0743  0.9996
  0.8777  0.8777  0.7039  0.7039  0.7372  0.5797  0.5797  0.6239  0.4623  0.4623
  0.5195  0.5195  0.2281  0.2281  0.5501  0.5501  0.2645  0.3889  0.3889  0.3362
  0.3362  0.3591  0.3835  0.3835  0.4143  0.4143  0.4807  0.4553

  free energy =  -0.143921697753E+04  energy without entropy=  -0.143908205824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4547: real time    3.4550
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5938: real time    3.6200

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4656024E-03  (-0.5360183E-03)
 number of electron     896.0000205 magnetization 
 augmentation part      199.5299002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  2.0550  1.9883  1.9883  1.5153  1.4709  1.4709  1.2392  1.1086  1.1086  1.0050
  0.8628  0.8628  0.8878  0.7285  0.7285  0.5568  0.5568  0.5815  0.5815  0.4700
  0.4700  0.6180  0.6180  0.2246  0.2246  0.5761  0.3911  0.3911  0.2673  0.4665
  0.4665  0.3427  0.3427  0.3786  0.3786  0.4454  0.4093  0.4093  0.3512

  free energy =  -0.143921744313E+04  energy without entropy=  -0.143908249536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1613(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2642: real time    2.2644
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3369: real time    2.3576

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4489751E-04  (-0.5917549E-04)
 number of electron     896.0000205 magnetization 
 augmentation part      199.5299002 magnetization 

  free energy =  -0.143921748803E+04  energy without entropy=  -0.143908253267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.00083-16807.34413-17238.35329  -279.97802  -503.18921  -224.31683
  Hartree  2512.13874  2908.92226  2544.89988  -210.40990  -457.16018  -161.70984
  E(xc)   -3986.98307 -3986.80381 -3986.95073     0.91711     0.91239    -1.08986
  Local    2410.55906  1599.50286  2391.98230   490.22190   962.34756   381.07763
  n-local -2671.60021 -2671.60021 -2671.60021     0.00000     0.00000     0.00000
  augment  1408.25282  1408.25282  1408.25282     0.00000     0.00000     0.00000
  Kinetic 10488.67604 10489.16296 10487.11519    -1.34246    -2.95661     3.78366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.58894   -35.53871   -40.28551    -0.59137    -0.04605    -2.25524
  in kB     -25.99125   -25.24521   -28.61715    -0.42009    -0.03271    -1.60203
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -7.88 kB
  Total+kin.    -7.259      -7.785      -8.605      -2.080       3.101       0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.21748803 eV

  energy  without entropy=    -1439.08253267  energy(sigma->0) =    -1439.17250291
 
 d Force = 0.2540341E+00[ 0.117E+00, 0.391E+00]  d Energy = 0.2536884E+00 0.346E-03
 d Force = 0.1054212E+01[-0.119E+01, 0.330E+01]  d Ewald  = 0.1053875E+01 0.337E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.217488  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.818801 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5305: real time    0.5834
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4626.56       4580.72

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5845: real time   15.8055


--------------------------------------- Iteration   1614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0812
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.8079: real time    3.8083
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9334: real time    3.9781

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2371628E+00  (-0.5297085E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5219298 magnetization 

  free energy =  -0.143945460596E+04  energy without entropy=  -0.143931307183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0727
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6433: real time    3.6437
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8114

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8800383E-02  (-0.9377040E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.5172657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.1052  1.9409  1.8651  1.8651  1.3228  1.3228  1.3360  1.3360  0.9672  0.9245
  0.9245  0.8006  0.8006  0.8541  0.5172  0.5172  0.6114  0.6114  0.2122  0.4704
  0.4704  0.5508  0.2955  0.4635  0.4635  0.3472  0.3472  0.3432  0.3432  0.4107
  0.4107  0.4811  0.4811  0.3857  0.4027  0.4266

  free energy =  -0.143946340634E+04  energy without entropy=  -0.143932193133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0585
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4068: real time    3.4071
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5385: real time    3.5596

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4040706E-03  (-0.5122267E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5185363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.1597  1.9319  1.8541  1.8541  1.4325  1.4325  1.2494  1.2494  1.0501  0.8685
  0.8685  0.8542  0.8542  0.8762  0.6380  0.6380  0.5168  0.5168  0.5649  0.5649
  0.4480  0.4480  0.5737  0.2420  0.2420  0.4420  0.4420  0.3260  0.3260  0.3650
  0.3650  0.4778  0.4778  0.3801  0.3937  0.4058  0.4209

  free energy =  -0.143946381041E+04  energy without entropy=  -0.143932230959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1614(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0643
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2898: real time    2.2902
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3624: real time    2.3816

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3288042E-04  (-0.6269289E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5185363 magnetization 

  free energy =  -0.143946384330E+04  energy without entropy=  -0.143932233848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5534: real time    0.5536
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.62143-16815.62659-17226.67392  -273.23494  -501.84032  -219.36415
  Hartree  2509.25315  2902.92982  2551.72932  -206.92854  -453.31498  -158.96528
  E(xc)   -3986.64567 -3986.60409 -3986.77034     0.69046     0.89852    -1.05121
  Local    2418.18482  1613.16546  2372.79702   480.46181   956.34575   373.49478
  n-local -2670.90070 -2670.90070 -2670.90070     0.00000     0.00000     0.00000
  augment  1408.28684  1408.28684  1408.28684     0.00000     0.00000     0.00000
  Kinetic 10488.20519 10487.74909 10485.90851    -1.13560    -2.20780     3.58375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.86928   -36.63166   -41.25475    -0.14680    -0.11882    -2.30211
  in kB     -26.19039   -26.02160   -29.30565    -0.10428    -0.08441    -1.63532
  external pressure =      -27.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -8.44 kB
  Total+kin.    -7.460      -8.645      -9.212      -1.858       2.988       0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.46384330 eV

  energy  without entropy=    -1439.32233848  energy(sigma->0) =    -1439.41667502
 
 d Force = 0.2467177E+00[ 0.111E+00, 0.383E+00]  d Energy = 0.2463553E+00 0.362E-03
 d Force = 0.2223773E+01[-0.160E-01, 0.446E+01]  d Ewald  = 0.2223480E+01 0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.2234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0142

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.463843  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.065156 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5263: real time    0.7499
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4628.25       4583.39

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5528: real time   16.1124


--------------------------------------- Iteration   1615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0613
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8418: real time    3.8422
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9698: real time    3.9943

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2321513E+00  (-0.6016685E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5099955 magnetization 

  free energy =  -0.143969596176E+04  energy without entropy=  -0.143954937781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0796
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6374: real time    3.6377
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7771: real time    3.8127

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9320054E-02  (-0.9945656E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5088592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1811  1.9136  1.9136  1.9051  1.4590  1.4590  1.1921  1.1817  1.1817  0.9181
  0.9181  0.7909  0.7909  0.9919  0.9919  0.8010  0.5253  0.5253  0.6305  0.6305
  0.2040  0.4486  0.4486  0.5684  0.5684  0.2714  0.4533  0.4533  0.3302  0.3302
  0.3715  0.3715  0.3885  0.3885  0.4751  0.3836  0.4274  0.4274  0.4191

  free energy =  -0.143970528182E+04  energy without entropy=  -0.143955873344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0801
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4506: real time    3.4509
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5914: real time    3.6266

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3863129E-03  (-0.5637626E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5101680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.2447  2.0225  1.8696  1.8696  1.5378  1.1863  0.9923  0.9923  1.0628  1.0628
  0.7907  0.7907  0.8373  0.8373  0.6781  0.6781  0.4671  0.4671  0.5810  0.5810
  0.4426  0.4426  0.4613  0.4613  0.5130  0.2932  0.2932  0.3350  0.3350  0.3839
  0.3839  0.3399  0.4155  0.4155  0.4254

  free energy =  -0.143970566813E+04  energy without entropy=  -0.143955928582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1615(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0610
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2996: real time    2.2998
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3705: real time    2.3893

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3610862E-04  (-0.6647064E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5101680 magnetization 

  free energy =  -0.143970570424E+04  energy without entropy=  -0.143955922493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5534: real time    0.5538
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.73162-16825.73557-17214.83637  -265.18265  -499.68137  -214.85023
  Hartree  2506.63261  2895.55588  2558.80379  -202.68538  -448.69078  -156.68047
  E(xc)   -3986.32071 -3986.40643 -3986.57028     0.45770     0.86213    -0.99754
  Local    2425.10319  1630.06916  2353.30370   468.66583   948.72822   366.87242
  n-local -2670.15531 -2670.15531 -2670.15531     0.00000     0.00000     0.00000
  augment  1408.34498  1408.34498  1408.34498     0.00000     0.00000     0.00000
  Kinetic 10487.74420 10486.31316 10484.69477    -0.93631    -1.38641     3.30086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.01414   -37.64562   -42.04622     0.31918    -0.16821    -2.35497
  in kB     -26.29330   -26.74187   -29.86788     0.22673    -0.11949    -1.67287
  external pressure =      -27.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -8.90 kB
  Total+kin.    -7.555      -9.445      -9.708      -1.598       2.852       0.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.70570424 eV

  energy  without entropy=    -1439.55922493  energy(sigma->0) =    -1439.65687780
 
 d Force = 0.2422394E+00[ 0.108E+00, 0.377E+00]  d Energy = 0.2418609E+00 0.378E-03
 d Force = 0.3381582E+01[ 0.114E+01, 0.562E+01]  d Ewald  = 0.3381367E+01 0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1493


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.705704  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.307017 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5278: real time    0.6464
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4626.28       4578.89

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6467: real time   15.9839


--------------------------------------- Iteration   1616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0584
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8106: real time    3.8110
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9370: real time    3.9597

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2289058E+00  (-0.6613762E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.5038024 magnetization 

  free energy =  -0.143993457391E+04  energy without entropy=  -0.143978648182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6220: real time    3.6224
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7578: real time    3.7784

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9460528E-02  (-0.1016917E-01)
 number of electron     895.9999974 magnetization 
 augmentation part      199.4969788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.2001  1.9687  1.8913  1.8913  1.5999  1.3140  1.0166  1.0166  1.0861  1.0861
  0.8322  0.8322  0.9412  0.9412  0.4741  0.4741  0.7089  0.7089  0.4604  0.4604
  0.6098  0.6098  0.2908  0.2908  0.3604  0.3604  0.5233  0.4861  0.4861  0.3630
  0.3630  0.3603  0.4878  0.4208  0.4208  0.4214  0.4214

  free energy =  -0.143994403444E+04  energy without entropy=  -0.143979578528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0633
    SETDIJ:  cpu time    0.0250: real time    0.0258
     EDDAV:  cpu time    3.4770: real time    3.4774
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6061: real time    3.6351

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4303334E-03  (-0.5794792E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.4988876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.1940  1.9356  1.9356  1.9722  1.7226  1.3456  1.0098  1.0098  1.0392  1.0392
  0.9739  0.9739  0.8457  0.8457  0.7082  0.7082  0.4489  0.4489  0.5342  0.5342
  0.5892  0.5892  0.2896  0.2896  0.3769  0.3769  0.4303  0.4303  0.3628  0.3628
  0.3615  0.5203  0.4868  0.4868  0.4045  0.4045  0.4854  0.4505

  free energy =  -0.143994446478E+04  energy without entropy=  -0.143979614118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1616(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2883: real time    2.2886
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3504: real time    2.3777

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3994322E-04  (-0.6287320E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.4988876 magnetization 

  free energy =  -0.143994450472E+04  energy without entropy=  -0.143979617496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5519: real time    0.5522
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.48175-16837.37219-17202.95609  -255.92807  -496.68392  -210.88360
  Hartree  2503.98535  2886.68707  2565.96347  -197.91725  -443.62516  -154.76980
  E(xc)   -3986.02118 -3986.23297 -3986.36720     0.22211     0.80964    -0.93407
  Local    2431.65549  1649.87598  2333.55226   455.17657   939.92220   361.26456
  n-local -2669.35191 -2669.35191 -2669.35191     0.00000     0.00000     0.00000
  augment  1408.38297  1408.38297  1408.38297     0.00000     0.00000     0.00000
  Kinetic 10487.22603 10484.86980 10483.45606    -0.73924    -0.56735     2.95893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.23647   -38.77272   -42.95192     0.81413    -0.14457    -2.36398
  in kB     -26.45123   -27.54252   -30.51125     0.57832    -0.10270    -1.67927
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -9.44 kB
  Total+kin.    -7.697     -10.316     -10.299      -1.295       2.731       0.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.94450472 eV

  energy  without entropy=    -1439.79617496  energy(sigma->0) =    -1439.89506147
 
 d Force = 0.2392658E+00[ 0.105E+00, 0.373E+00]  d Energy = 0.2388005E+00 0.465E-03
 d Force = 0.4506848E+01[ 0.226E+01, 0.675E+01]  d Ewald  = 0.4506712E+01 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.944505  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.545817 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5295: real time    0.5804
    FEWALD:  cpu time    0.0077: real time    0.0081

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4628.95       4579.88

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5744: real time   15.7978


--------------------------------------- Iteration   1617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0577
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7756: real time    3.7759
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9035: real time    3.9248

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2263920E+00  (-0.5567241E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.4874471 magnetization 

  free energy =  -0.144017085681E+04  energy without entropy=  -0.144002431687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6447: real time    3.6450
       DOS:  cpu time    0.0019: real time    0.0059
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7730: real time    3.8034

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8962614E-02  (-0.9538279E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.4874375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.1213  2.0122  1.9192  1.9192  1.6900  1.3068  1.0944  1.0944  0.9673  0.9673
  0.8212  0.8212  0.6829  0.6829  0.5247  0.5247  0.6463  0.6463  0.5766  0.5766
  0.3109  0.3109  0.5989  0.4267  0.4267  0.2866  0.2866  0.4090  0.4090  0.3536
  0.3536  0.3902  0.3902  0.4097  0.4474

  free energy =  -0.144017981943E+04  energy without entropy=  -0.144003350546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0658: real time    0.0998
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4263: real time    3.4266
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6204

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4048713E-03  (-0.5070591E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.4871617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.1304  2.0078  1.9029  1.9029  1.7078  1.2743  1.2743  0.9865  0.9865  0.9365
  0.8042  0.8042  0.7976  0.6372  0.6372  0.7081  0.7081  0.6092  0.6092  0.6072
  0.2970  0.2970  0.4501  0.4501  0.5529  0.3526  0.3526  0.3023  0.3259  0.3259
  0.3928  0.3928  0.4062  0.4062  0.4025  0.4025

  free energy =  -0.144018022430E+04  energy without entropy=  -0.144003383345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1617(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.1021
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2171: real time    2.2176
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3003: real time    2.3500

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3521857E-04  (-0.5431902E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.4871617 magnetization 

  free energy =  -0.144018025952E+04  energy without entropy=  -0.144003382793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5574: real time    0.5578
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.01156-16850.23002-17191.14720  -245.60426  -492.85101  -207.56022
  Hartree  2500.91715  2876.88322  2573.35936  -192.60385  -437.83748  -153.41813
  E(xc)   -3985.73952 -3986.07253 -3986.14689    -0.01205     0.74726    -0.86073
  Local    2438.43819  1671.81353  2313.62278   440.09012   929.69661   356.93648
  n-local -2668.49923 -2668.49923 -2668.49923     0.00000     0.00000     0.00000
  augment  1408.43852  1408.43852  1408.43852     0.00000     0.00000     0.00000
  Kinetic 10486.67712 10483.45644 10482.21677    -0.56239     0.19532     2.57914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.41080   -39.84154   -43.78736     1.30756    -0.04930    -2.32345
  in kB     -26.57507   -28.30177   -31.10471     0.92884    -0.03502    -1.65048
  external pressure =      -28.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -9.93 kB
  Total+kin.    -7.800     -11.135     -10.856      -0.969       2.626       0.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.18025952 eV

  energy  without entropy=    -1440.03382793  energy(sigma->0) =    -1440.13144899
 
 d Force = 0.2361349E+00[ 0.102E+00, 0.370E+00]  d Energy = 0.2357548E+00 0.380E-03
 d Force = 0.5579243E+01[ 0.333E+01, 0.783E+01]  d Ewald  = 0.5579209E+01 0.338E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.180260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.781572 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5269: real time    0.6145
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4632.05       4574.39

    ORTHCH:  cpu time    0.2634: real time    0.2634
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5052: real time   15.8310


--------------------------------------- Iteration   1618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0607
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7693: real time    3.7699
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8961: real time    3.9215

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2238762E+00  (-0.4219455E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4789142 magnetization 

  free energy =  -0.144040410046E+04  energy without entropy=  -0.144026316933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0639
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6593: real time    3.6598
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7966: real time    3.8192

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7222679E-02  (-0.7812863E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4773728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.1930  2.0250  1.8813  1.8813  1.6750  1.3676  1.3676  1.0136  1.0136  0.9146
  0.9146  0.9072  0.6701  0.6701  0.6996  0.6996  0.6821  0.6821  0.6956  0.6956
  0.3065  0.3065  0.5001  0.5001  0.4012  0.4012  0.3043  0.3043  0.3635  0.3635
  0.4421  0.4421  0.4169  0.4169  0.3562  0.3562  0.3795  0.4303

  free energy =  -0.144041132314E+04  energy without entropy=  -0.144027033142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0666: real time    0.1018
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3580: real time    3.3584
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5187: real time    3.5551

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3535888E-03  (-0.4178822E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4767623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.1327  2.0253  1.9575  1.8599  1.8599  1.3702  1.3702  1.0412  1.0412  0.9376
  0.9376  0.8411  0.8411  0.6738  0.6738  0.6930  0.6930  0.5930  0.5930  0.6613
  0.6613  0.6717  0.2731  0.2731  0.4008  0.4008  0.4212  0.4212  0.3104  0.3104
  0.4428  0.4428  0.4107  0.4107  0.4300  0.3469  0.3469  0.3832  0.3832

  free energy =  -0.144041167673E+04  energy without entropy=  -0.144027068053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1618(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1514: real time    2.1516
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2216: real time    2.2455

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2944782E-04  (-0.4459848E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4767623 magnetization 

  free energy =  -0.144041170618E+04  energy without entropy=  -0.144027069398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.44253-16864.00509-17179.51820  -234.36764  -488.21358  -204.95825
  Hartree  2497.76766  2865.87417  2580.99293  -186.63795  -431.72646  -152.60237
  E(xc)   -3985.48030 -3985.92621 -3985.90941    -0.23815     0.67980    -0.78093
  Local    2445.20427  1695.86215  2293.61881   423.46993   918.50368   353.91363
  n-local -2667.58226 -2667.58226 -2667.58226     0.00000     0.00000     0.00000
  augment  1408.51013  1408.51013  1408.51013     0.00000     0.00000     0.00000
  Kinetic 10486.10885 10482.05514 10480.94236    -0.43428     0.85182     2.19923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.54566   -40.84345   -44.57711     1.79192     0.09526    -2.22869
  in kB     -26.67087   -29.01348   -31.66572     1.27290     0.06767    -1.58317
  external pressure =      -29.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -10.39 kB
  Total+kin.    -7.873     -11.891     -11.398      -0.627       2.526       0.912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.41170618 eV

  energy  without entropy=    -1440.27069398  energy(sigma->0) =    -1440.36470211
 
 d Force = 0.2317523E+00[ 0.978E-01, 0.366E+00]  d Energy = 0.2314467E+00 0.306E-03
 d Force = 0.6576601E+01[ 0.431E+01, 0.884E+01]  d Ewald  = 0.6576702E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1336


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.411706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.013019 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5287: real time    0.6165
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4637.25       4570.31

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3758: real time   15.6658


--------------------------------------- Iteration   1619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0567
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8210: real time    3.8213
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9451: real time    3.9665

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2158543E+00  (-0.4973787E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4704119 magnetization 

  free energy =  -0.144062753105E+04  energy without entropy=  -0.144049421992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0345
     EDDAV:  cpu time    3.6445: real time    3.6448
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    3.8168

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8357999E-02  (-0.8943272E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4683421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.0773  2.0773  2.0085  1.7675  1.7675  1.4499  0.9716  0.9716  1.0141  1.0141
  0.7829  0.7829  0.8713  0.8713  0.7026  0.7026  0.3362  0.3362  0.5144  0.5144
  0.6004  0.6004  0.4059  0.4059  0.5298  0.5298  0.4259  0.4259  0.3055  0.3055
  0.3478  0.3478  0.4406  0.3835  0.3971  0.4148

  free energy =  -0.144063588905E+04  energy without entropy=  -0.144050286918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0628: real time    0.0874
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4731: real time    3.4735
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6288: real time    3.6546

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3494956E-03  (-0.5059958E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4686452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.0697  2.0096  2.0096  1.7897  1.7897  1.4531  0.9674  0.9674  0.9966  0.9573
  0.9303  0.9303  0.8004  0.8004  0.6980  0.6980  0.3396  0.3396  0.5179  0.5179
  0.6006  0.6006  0.3987  0.3987  0.5176  0.5176  0.5316  0.4371  0.4371  0.3048
  0.3048  0.3457  0.3457  0.3807  0.4051  0.4051  0.4290

  free energy =  -0.144063623855E+04  energy without entropy=  -0.144050291917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1619(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2279: real time    2.2282
       DOS:  cpu time    0.0019: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    2.2967: real time    2.3228

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2133366E-04  (-0.5911183E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4686452 magnetization 

  free energy =  -0.144063625988E+04  energy without entropy=  -0.144050304144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.87123-16878.40792-17168.16646  -222.39326  -482.82754  -203.13220
  Hartree  2494.48206  2854.43408  2588.64303  -180.46475  -425.21754  -152.17492
  E(xc)   -3985.23848 -3985.78473 -3985.65040    -0.45302     0.60663    -0.69737
  Local    2452.16198  1721.03641  2273.93658   405.93947   906.31153   352.06649
  n-local -2666.68602 -2666.68602 -2666.68602     0.00000     0.00000     0.00000
  augment  1408.62940  1408.62940  1408.62940     0.00000     0.00000     0.00000
  Kinetic 10485.60422 10480.69337 10479.69378    -0.36776     1.39943     1.87483
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.54956   -41.71690   -45.23157     2.26068     0.27252    -2.06317
  in kB     -26.67364   -29.63394   -32.13062     1.60589     0.19359    -1.46559
  external pressure =      -29.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -10.75 kB
  Total+kin.    -7.856     -12.539     -11.859      -0.275       2.422       1.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.63625988 eV

  energy  without entropy=    -1440.50304144  energy(sigma->0) =    -1440.59185374
 
 d Force = 0.2246638E+00[ 0.897E-01, 0.360E+00]  d Energy = 0.2245537E+00 0.110E-03
 d Force = 0.7479882E+01[ 0.520E+01, 0.976E+01]  d Ewald  = 0.7480070E+01-0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.636260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.237572 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5321: real time    0.6089
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4641.33       4567.64

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5936: real time   15.9564


--------------------------------------- Iteration   1620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0597
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7705: real time    3.7710
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9206

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2048034E+00  (-0.5452401E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.4634812 magnetization 

  free energy =  -0.144084104192E+04  energy without entropy=  -0.144071635237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6416: real time    3.6422
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.7994

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9078760E-02  (-0.9723997E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.4555435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.1588  2.1588  1.9925  1.7624  1.7624  1.7180  1.2861  1.0063  1.0063  0.8268
  0.8268  0.9270  0.9270  0.7039  0.7039  0.7577  0.7577  0.3447  0.3447  0.5136
  0.5136  0.5663  0.5663  0.5887  0.5887  0.4177  0.4177  0.2781  0.2781  0.4287
  0.4287  0.4770  0.3183  0.4228  0.4095  0.4095  0.3548  0.3548  0.3689

  free energy =  -0.144085012068E+04  energy without entropy=  -0.144072545856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3834: real time    3.3838
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5216: real time    3.5415

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3883215E-03  (-0.5533907E-03)
 number of electron     895.9999996 magnetization 
 augmentation part      199.4580552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.1756  2.1756  1.9015  1.9015  1.6935  1.2003  1.2003  1.1377  1.1377  0.8061
  0.8061  0.7238  0.7238  0.6857  0.6857  0.7621  0.3381  0.3381  0.4773  0.4773
  0.5676  0.5676  0.6041  0.4328  0.4328  0.4802  0.4802  0.2814  0.3702  0.3702
  0.4329  0.3352  0.3352  0.3644  0.3758

  free energy =  -0.144085050900E+04  energy without entropy=  -0.144072584697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1620(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0604
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2782: real time    2.2794
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3395: real time    2.3680

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3585059E-04  (-0.6553122E-04)
 number of electron     895.9999996 magnetization 
 augmentation part      199.4580552 magnetization 

  free energy =  -0.144085054485E+04  energy without entropy=  -0.144072582814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.36640-16893.16869-17157.17955  -209.87296  -476.77186  -202.11006
  Hartree  2490.93377  2842.32505  2596.06751  -173.88641  -418.29983  -152.44467
  E(xc)   -3985.03745 -3985.67368 -3985.39425    -0.65453     0.53593    -0.61318
  Local    2459.35417  1747.19874  2254.78904   387.46590   893.23583   351.71004
  n-local -2665.75027 -2665.75027 -2665.75027     0.00000     0.00000     0.00000
  augment  1408.71855  1408.71855  1408.71855     0.00000     0.00000     0.00000
  Kinetic 10485.13482 10479.37321 10478.42437    -0.37112     1.80671     1.63800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.64429   -42.60856   -45.95609     2.68088     0.50678    -1.81988
  in kB     -26.74093   -30.26734   -32.64529     1.90439     0.36000    -1.29276
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -11.16 kB
  Total+kin.    -7.909     -13.181     -12.386       0.063       2.336       1.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.85054485 eV

  energy  without entropy=    -1440.72582814  energy(sigma->0) =    -1440.80897261
 
 d Force = 0.2141897E+00[ 0.786E-01, 0.350E+00]  d Energy = 0.2142850E+00-0.952E-04
 d Force = 0.8268757E+01[ 0.598E+01, 0.106E+02]  d Ewald  = 0.8269048E+01-0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.850545  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.451857 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5277: real time    0.5781
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4644.28       4568.91

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4649: real time   15.6833


--------------------------------------- Iteration   1621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0571
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7983: real time    3.7987
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9225: real time    3.9443

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1896823E+00  (-0.6236473E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.4486429 magnetization 

  free energy =  -0.144104019126E+04  energy without entropy=  -0.144092271863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0596
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6472: real time    3.6475
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8018

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1010834E-01  (-0.1076107E-01)
 number of electron     896.0000040 magnetization 
 augmentation part      199.4456407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1478  2.1478  1.9210  1.9210  1.7513  1.2125  1.2125  1.1271  1.1271  0.9721
  0.9721  0.7613  0.7613  0.7751  0.7166  0.7166  0.6519  0.5141  0.5141  0.5558
  0.5558  0.3718  0.3718  0.4615  0.4615  0.4799  0.4799  0.3877  0.3877  0.2947
  0.4400  0.4142  0.4142  0.3293  0.3514  0.3514  0.3793

  free energy =  -0.144105029960E+04  energy without entropy=  -0.144093305136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0580
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4372: real time    3.4382
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5724: real time    3.5904

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4730734E-03  (-0.5935150E-03)
 number of electron     896.0000040 magnetization 
 augmentation part      199.4472773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.1384  2.1384  1.9572  1.9572  1.7543  1.4149  1.1459  1.1459  1.0563  1.0563
  0.7703  0.7703  0.8627  0.8627  0.7618  0.7618  0.6572  0.5340  0.5340  0.4765
  0.4765  0.5774  0.5774  0.3683  0.3683  0.4541  0.4541  0.4693  0.4693  0.2884
  0.3803  0.3803  0.3322  0.3552  0.3552  0.4170  0.3763  0.3891

  free energy =  -0.144105077268E+04  energy without entropy=  -0.144093340080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1621(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.4686: real time    2.4689
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5388: real time    2.5581

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2444611E-04  (-0.7342777E-04)
 number of electron     896.0000040 magnetization 
 augmentation part      199.4472773 magnetization 

  free energy =  -0.144105079712E+04  energy without entropy=  -0.144093366983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5546: real time    0.5550
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.96291-16908.05008-17146.63018  -197.00902  -470.14353  -201.89293
  Hartree  2487.12949  2829.87950  2603.27056  -167.13891  -411.19490  -153.04786
  E(xc)   -3984.87410 -3985.59283 -3985.13791    -0.83493     0.47011    -0.53099
  Local    2466.87392  1773.86462  2236.36276   368.55295   879.56892   352.47160
  n-local -2664.78113 -2664.78113 -2664.78113     0.00000     0.00000     0.00000
  augment  1408.80229  1408.80229  1408.80229     0.00000     0.00000     0.00000
  Kinetic 10484.73324 10478.09987 10477.12947    -0.48969     2.10432     1.50845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.71068   -43.40924   -46.61563     3.08041     0.80492    -1.49173
  in kB     -26.78809   -30.83611   -33.11380     2.18819     0.57178    -1.05966
  external pressure =      -30.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -11.52 kB
  Total+kin.    -7.950     -13.738     -12.882       0.403       2.279       1.975


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.05079712 eV

  energy  without entropy=    -1440.93366983  energy(sigma->0) =    -1441.01175469
 
 d Force = 0.2002157E+00[ 0.638E-01, 0.337E+00]  d Energy = 0.2002523E+00-0.366E-04
 d Force = 0.8927871E+01[ 0.662E+01, 0.112E+02]  d Ewald  = 0.8928252E+01-0.381E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.050797  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.652110 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5261: real time    0.5770
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4645.27       4572.84

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7492: real time   15.9881


--------------------------------------- Iteration   1622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0710
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.8637: real time    3.8642
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9931: real time    4.0295

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1708454E+00  (-0.6505230E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.4406410 magnetization 

  free energy =  -0.144122161804E+04  energy without entropy=  -0.144110948743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0641
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6472: real time    3.6482
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.8059

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1035635E-01  (-0.1100019E-01)
 number of electron     896.0000124 magnetization 
 augmentation part      199.4378889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2269  2.0152  2.0152  1.7417  1.7417  1.5654  1.3142  1.0955  1.0955  0.7720
  0.7720  0.6821  0.6821  0.7955  0.7955  0.5294  0.5294  0.5811  0.5811  0.4036
  0.4036  0.3000  0.3000  0.4620  0.4620  0.3501  0.3501  0.4562  0.4562  0.4549
  0.4174  0.4174  0.4013  0.4013  0.3693

  free energy =  -0.144123197438E+04  energy without entropy=  -0.144111990059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0610
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4394: real time    3.4398
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5677: real time    3.5951

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4669834E-03  (-0.5931894E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.4387378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2165  2.0486  2.0486  1.7522  1.7522  1.4823  1.3833  1.0968  1.0968  0.8143
  0.8143  0.8306  0.8306  0.6866  0.6866  0.5873  0.5873  0.4909  0.4909  0.2913
  0.2913  0.4056  0.4056  0.5090  0.5090  0.4348  0.4348  0.5039  0.5039  0.4032
  0.4032  0.4176  0.3516  0.3516  0.3767  0.3767

  free energy =  -0.144123244137E+04  energy without entropy=  -0.144112035196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1622(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0684
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.3010: real time    2.3013
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3616: real time    2.3961

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3999369E-04  (-0.6656635E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.4387378 magnetization 

  free energy =  -0.144123248136E+04  energy without entropy=  -0.144112043230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.2076: real time    0.2076
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.66475-16922.84847-17136.57578  -184.01047  -463.04871  -202.45127
  Hartree  2482.82189  2817.53213  2610.62009  -160.61524  -403.99811  -154.05870
  E(xc)   -3984.75143 -3985.53874 -3984.88876    -0.99705     0.40745    -0.45704
  Local    2474.98394  1800.33621  2218.29000   349.76776   865.49159   354.33696
  n-local -2663.82839 -2663.82839 -2663.82839     0.00000     0.00000     0.00000
  augment  1408.88174  1408.88174  1408.88174     0.00000     0.00000     0.00000
  Kinetic 10484.45201 10476.92400 10475.88856    -0.70834     2.30914     1.51471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.73647   -44.17300   -47.24402     3.43665     1.16136    -1.11533
  in kB     -26.80641   -31.37865   -33.56018     2.44126     0.82498    -0.79229
  external pressure =      -30.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -11.86 kB
  Total+kin.    -7.974     -14.247     -13.368       0.727       2.251       2.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.23248136 eV

  energy  without entropy=    -1441.12043230  energy(sigma->0) =    -1441.19513167
 
 d Force = 0.1820656E+00[ 0.445E-01, 0.320E+00]  d Energy = 0.1816842E+00 0.381E-03
 d Force = 0.9445537E+01[ 0.712E+01, 0.118E+02]  d Ewald  = 0.9445965E+01-0.428E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.232481  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.833794 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5209: real time    0.5873
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4646.53       4570.88

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6299: real time   15.8942


--------------------------------------- Iteration   1623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0576
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7827: real time    3.7830
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9100: real time    3.9320

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1474165E+00  (-0.7081214E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4343864 magnetization 

  free energy =  -0.144137985783E+04  energy without entropy=  -0.144127044978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0603
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6316: real time    3.6320
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7670: real time    3.7861

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1119024E-01  (-0.1193662E-01)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4303312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2133  2.0659  2.0659  1.8012  1.8012  1.4477  1.4477  1.1140  1.1140  0.9182
  0.9182  0.8394  0.8394  0.7227  0.7227  0.6340  0.6340  0.4933  0.4933  0.5770
  0.5770  0.2979  0.2979  0.3830  0.3830  0.3825  0.3825  0.4546  0.4546  0.3404
  0.3404  0.4956  0.4956  0.3506  0.4613  0.4613  0.3993  0.3993

  free energy =  -0.144139104807E+04  energy without entropy=  -0.144128178689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4589: real time    3.4596
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5964: real time    3.6153

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4724372E-03  (-0.6764544E-03)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4302362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2202  2.0555  2.0555  1.8260  1.8260  1.4831  1.4247  1.1260  1.1260  0.8959
  0.8959  0.9000  0.9000  0.8060  0.8060  0.6729  0.6729  0.5222  0.5222  0.2845
  0.2845  0.3506  0.3506  0.4350  0.4350  0.5206  0.5206  0.4571  0.4571  0.4897
  0.4897  0.3333  0.3333  0.4617  0.3869  0.3869  0.3523  0.4183  0.4183

  free energy =  -0.144139152051E+04  energy without entropy=  -0.144128224987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1623(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3622: real time    2.3626
       DOS:  cpu time    0.0020: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    2.4241: real time    2.4552

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4150892E-04  (-0.7303740E-04)
 number of electron     896.0000201 magnetization 
 augmentation part      199.4302362 magnetization 

  free energy =  -0.144139156202E+04  energy without entropy=  -0.144128233835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5531: real time    0.5532
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0644: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.44506-16937.39562-17127.05807  -171.08547  -455.60103  -203.72542
  Hartree  2478.39293  2804.87943  2617.69878  -153.91996  -396.72651  -155.37475
  E(xc)   -3984.66681 -3985.51150 -3984.64854    -1.14097     0.35120    -0.38908
  Local    2483.32125  1826.98423  2201.08716   330.87235   851.10207   357.15199
  n-local -2662.96276 -2662.96276 -2662.96276     0.00000     0.00000     0.00000
  augment  1408.96954  1408.96954  1408.96954     0.00000     0.00000     0.00000
  Kinetic 10484.26448 10475.85825 10474.70477    -1.00710     2.44338     1.64272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.75791   -44.80990   -47.84061     3.71885     1.56911    -0.69453
  in kB     -26.82164   -31.83108   -33.98397     2.64172     1.11463    -0.49337
  external pressure =      -30.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.17 kB
  Total+kin.    -8.009     -14.644     -13.843       1.012       2.254       2.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.39156202 eV

  energy  without entropy=    -1441.28233835  energy(sigma->0) =    -1441.35515413
 
 d Force = 0.1594784E+00[ 0.211E-01, 0.298E+00]  d Energy = 0.1590807E+00 0.398E-03
 d Force = 0.9809423E+01[ 0.746E+01, 0.122E+02]  d Ewald  = 0.9809893E+01-0.471E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.391562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.992875 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5264: real time    0.6339
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4649.48       4570.03

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.6316: real time   16.0222


--------------------------------------- Iteration   1624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0789
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8147: real time    3.8153
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9413: real time    3.9845

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1204245E+00  (-0.7881417E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.4272646 magnetization 

  free energy =  -0.144151194500E+04  energy without entropy=  -0.144140296979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0610
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5786: real time    3.5790
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7082: real time    3.7342

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1142238E-01  (-0.1205313E-01)
 number of electron     896.0000208 magnetization 
 augmentation part      199.4241564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2267  2.0111  1.9838  1.9838  1.7022  1.7022  1.2173  1.2173  0.8924  0.8924
  0.7302  0.7302  0.8778  0.8261  0.8261  0.4925  0.4925  0.6978  0.5482  0.5482
  0.4014  0.4014  0.4899  0.4899  0.3639  0.3639  0.2956  0.2956  0.4220  0.4220
  0.3268  0.3268  0.3649  0.3649  0.4271  0.4271

  free energy =  -0.144152336739E+04  energy without entropy=  -0.144141417976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0587
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4239: real time    3.4241
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5602: real time    3.5775

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4970528E-03  (-0.6597109E-03)
 number of electron     896.0000208 magnetization 
 augmentation part      199.4244117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2447  2.1277  1.9906  1.9906  1.6823  1.6823  1.1942  1.1942  1.0524  0.9383
  0.9383  0.8477  0.8477  0.7215  0.7215  0.7171  0.4967  0.4967  0.5585  0.5585
  0.3596  0.3596  0.5021  0.5021  0.4008  0.4008  0.2883  0.2883  0.4352  0.4352
  0.3630  0.3630  0.3175  0.4282  0.4282  0.3645  0.3521

  free energy =  -0.144152386444E+04  energy without entropy=  -0.144141500669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1624(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0943
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2998: real time    2.3001
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3754: real time    2.4211

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4853237E-04  (-0.7206026E-04)
 number of electron     896.0000208 magnetization 
 augmentation part      199.4244117 magnetization 

  free energy =  -0.144152391297E+04  energy without entropy=  -0.144141481646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5596: real time    0.5637
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.25091-16951.56385-17118.10180  -158.43325  -447.91322  -205.62664
  Hartree  2474.00257  2792.42756  2624.56438  -147.37862  -389.48443  -157.07894
  E(xc)   -3984.61070 -3985.50706 -3984.41722    -1.26485     0.30147    -0.32419
  Local    2491.70197  1853.15381  2184.74221   312.37893   836.58934   360.93077
  n-local -2662.15375 -2662.15375 -2662.15375     0.00000     0.00000     0.00000
  augment  1409.06937  1409.06937  1409.06937     0.00000     0.00000     0.00000
  Kinetic 10484.18953 10474.95692 10473.65078    -1.38922     2.52559     1.83823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.68341   -45.24848   -48.27750     3.91298     2.01875    -0.26077
  in kB     -26.76872   -32.14263   -34.29432     2.77962     1.43403    -0.18524
  external pressure =      -31.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.36 kB
  Total+kin.    -7.990     -14.880     -14.212       1.245       2.285       3.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.52391297 eV

  energy  without entropy=    -1441.41481646  energy(sigma->0) =    -1441.48754747
 
 d Force = 0.1326713E+00[-0.664E-02, 0.272E+00]  d Energy = 0.1323510E+00 0.320E-03
 d Force = 0.1001773E+02[ 0.765E+01, 0.124E+02]  d Ewald  = 0.1001821E+02-0.485E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.523913  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.125226 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5231: real time    0.5836
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4650.19       4572.00

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5294: real time   15.8191


--------------------------------------- Iteration   1625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0790
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7986: real time    3.8028
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9241: real time    3.9735

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9108802E-01  (-0.6986917E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4223604 magnetization 

  free energy =  -0.144161495246E+04  energy without entropy=  -0.144150363313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0829
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6337: real time    3.6340
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8126

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1043054E-01  (-0.1108624E-01)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4197720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2354  2.1766  2.0008  2.0008  1.5553  1.5553  1.4220  1.4220  1.2586  0.8977
  0.8977  0.8608  0.8608  0.7220  0.7220  0.7692  0.4448  0.4448  0.6691  0.6691
  0.5308  0.5308  0.4273  0.4273  0.3518  0.3518  0.2758  0.2825  0.4514  0.4514
  0.3413  0.3413  0.4671  0.4671  0.3473  0.3585  0.4185  0.4185  0.4106

  free energy =  -0.144162538301E+04  energy without entropy=  -0.144151407065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0930
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4285: real time    3.4288
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5729: real time    3.6162

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4905639E-03  (-0.5679641E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4198747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1506  2.1506  1.9276  1.9276  1.4926  1.4926  1.4367  1.4367  0.9480  0.9480
  0.7709  0.7709  0.8033  0.6677  0.6677  0.5607  0.5607  0.3833  0.3833  0.4631
  0.4631  0.6119  0.2598  0.3453  0.3453  0.3064  0.4039  0.4039  0.3723  0.3723
  0.3919  0.3919  0.4714  0.4433  0.4433

  free energy =  -0.144162587357E+04  energy without entropy=  -0.144151475221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1625(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0657
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3401: real time    2.3405
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4023: real time    2.4348

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4706145E-04  (-0.6224966E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4198747 magnetization 

  free energy =  -0.144162592063E+04  energy without entropy=  -0.144151475156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.00487-16965.26143-17109.72143  -146.24026  -440.09176  -208.03921
  Hartree  2469.28495  2780.37477  2631.21225  -141.07744  -382.09567  -159.14148
  E(xc)   -3984.58026 -3985.53221 -3984.20155    -1.37585     0.25760    -0.26395
  Local    2500.49330  1878.55995  2169.28972   294.52821   821.84586   365.56343
  n-local -2661.47797 -2661.47797 -2661.47797     0.00000     0.00000     0.00000
  augment  1409.19054  1409.19054  1409.19054     0.00000     0.00000     0.00000
  Kinetic 10484.20345 10474.25384 10472.74855    -1.79806     2.57158     2.06673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.52234   -45.52399   -48.59137     4.03660     2.48761     0.18551
  in kB     -26.65430   -32.33834   -34.51728     2.86743     1.76710     0.13178
  external pressure =      -31.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -12.47 kB
  Total+kin.    -7.925     -14.983     -14.500       1.437       2.334       3.755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.62592063 eV

  energy  without entropy=    -1441.51475156  energy(sigma->0) =    -1441.58886427
 
 d Force = 0.1022568E+00[-0.374E-01, 0.242E+00]  d Energy = 0.1020077E+00 0.249E-03
 d Force = 0.1007095E+02[ 0.769E+01, 0.125E+02]  d Ewald  = 0.1007145E+02-0.494E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.625921  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.227233 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5334: real time    0.5919
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4649.34       4571.16

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6169: real time   15.9660


--------------------------------------- Iteration   1626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0871
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.7440: real time    3.7445
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8729: real time    3.9228

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5874213E-01  (-0.5570840E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.4212299 magnetization 

  free energy =  -0.144168461570E+04  energy without entropy=  -0.144156876628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1176
    SETDIJ:  cpu time    0.0257: real time    0.0304
     EDDAV:  cpu time    3.6554: real time    3.6560
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8293: real time    3.8727

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9184548E-02  (-0.9781471E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.4170699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.1610  2.1610  1.9489  1.9489  1.6078  1.6078  1.3404  1.3404  1.0278  1.0278
  0.4863  0.4863  0.7826  0.7826  0.7373  0.7373  0.7851  0.5837  0.5837  0.6792
  0.5030  0.5030  0.3862  0.3862  0.5264  0.2610  0.3595  0.3595  0.3069  0.3069
  0.4781  0.4132  0.4132  0.4107  0.4107  0.3793  0.3793

  free energy =  -0.144169380025E+04  energy without entropy=  -0.144157842967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0821
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3658: real time    3.3662
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4941: real time    3.5430

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3571070E-03  (-0.5065665E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.4170187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.1395  2.1395  1.9421  1.9421  1.6363  1.6363  1.3748  1.3748  1.0435  1.0435
  0.5290  0.5290  0.7786  0.7786  0.7851  0.7358  0.7358  0.6221  0.6221  0.6772
  0.5333  0.5333  0.4754  0.4754  0.2706  0.3773  0.3773  0.3032  0.3032  0.3647
  0.3647  0.4660  0.4660  0.4029  0.4029  0.4230  0.3768  0.3768

  free energy =  -0.144169415736E+04  energy without entropy=  -0.144157837087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1626(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0658
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2447: real time    2.2449
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3084: real time    2.3391

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3856413E-04  (-0.5926887E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.4170187 magnetization 

  free energy =  -0.144169419592E+04  energy without entropy=  -0.144157863720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5546: real time    0.5549
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.61333-16978.43056-17101.92004  -134.67161  -432.23215  -210.82429
  Hartree  2464.48450  2768.81809  2637.77730  -134.94929  -374.84020  -161.28193
  E(xc)   -3984.58107 -3985.59582 -3984.01466    -1.47445     0.22036    -0.20433
  Local    2509.37313  1903.02992  2154.58693   277.38622   807.22973   370.61027
  n-local -2660.94022 -2660.94022 -2660.94022     0.00000     0.00000     0.00000
  augment  1409.30946  1409.30946  1409.30946     0.00000     0.00000     0.00000
  Kinetic 10484.30303 10473.77562 10472.02840    -2.21952     2.58235     2.28180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.29599   -45.66500   -48.80432     4.07136     2.96009     0.58153
  in kB     -26.49351   -32.43850   -34.66855     2.89212     2.10272     0.41309
  external pressure =      -31.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -12.51 kB
  Total+kin.    -7.826     -14.975     -14.720       1.571       2.393       4.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.69419592 eV

  energy  without entropy=    -1441.57863720  energy(sigma->0) =    -1441.65567635
 
 d Force = 0.6845690E-01[-0.721E-01, 0.209E+00]  d Energy = 0.6827529E-01 0.182E-03
 d Force = 0.9975917E+01[ 0.758E+01, 0.124E+02]  d Ewald  = 0.9976401E+01-0.484E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.694196  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.295508 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5203: real time    0.5772
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4645.27       4568.34

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4254: real time   15.7459


--------------------------------------- Iteration   1627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0659
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7367: real time    3.7371
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.8920

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2178606E-01  (-0.5268154E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.4189804 magnetization 

  free energy =  -0.144171594342E+04  energy without entropy=  -0.144159438887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0692
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6509: real time    3.6512
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7789: real time    3.8133

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9321997E-02  (-0.1000869E-01)
 number of electron     895.9999957 magnetization 
 augmentation part      199.4168327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2902  2.0307  1.9404  1.7528  1.7528  1.2009  1.2009  1.0548  1.0548  0.9796
  0.9796  0.8516  0.8516  0.6801  0.6801  0.7361  0.5006  0.5006  0.4134  0.4134
  0.5656  0.4426  0.4426  0.2742  0.2742  0.3594  0.3594  0.3245  0.3934  0.3934
  0.4460  0.4460  0.3872  0.3872  0.3962

  free energy =  -0.144172526542E+04  energy without entropy=  -0.144160342147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4755: real time    3.4758
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6043: real time    3.6365

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3559977E-03  (-0.5566682E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.4156288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2493  2.0377  1.9503  1.8288  1.8288  1.1121  1.1121  1.0862  1.0862  1.0671
  1.0671  0.8600  0.8600  0.6875  0.6875  0.7378  0.7378  0.4997  0.4997  0.4479
  0.4479  0.4453  0.4453  0.2680  0.2680  0.3712  0.3712  0.4860  0.3548  0.3548
  0.4357  0.4357  0.3339  0.3555  0.4076  0.4076

  free energy =  -0.144172562142E+04  energy without entropy=  -0.144160352664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1627(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3610: real time    2.3612
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4315: real time    2.4537

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2765218E-04  (-0.7149256E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.4156288 magnetization 

  free energy =  -0.144172564907E+04  energy without entropy=  -0.144160343631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5637: real time    0.5640
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0660: real time    0.0661
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0065: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.96844-16991.04507-17094.69508  -123.86817  -424.41383  -213.82419
  Hartree  2459.71046  2757.44173  2644.41078  -129.36110  -367.82702  -163.49915
  E(xc)   -3984.61737 -3985.70423 -3983.86697    -1.56307     0.18706    -0.14592
  Local    2518.07467  1926.79174  2140.43856   261.46348   792.88905   375.94873
  n-local -2660.55199 -2660.55199 -2660.55199     0.00000     0.00000     0.00000
  augment  1409.41568  1409.41568  1409.41568     0.00000     0.00000     0.00000
  Kinetic 10484.46161 10473.55056 10471.52275    -2.60697     2.57133     2.43564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.10685   -45.73305   -48.95774     4.06415     3.40660     0.91511
  in kB     -26.35915   -32.48685   -34.77753     2.88701     2.41991     0.65005
  external pressure =      -31.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -12.52 kB
  Total+kin.    -7.767     -14.904     -14.899       1.682       2.446       4.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.72564907 eV

  energy  without entropy=    -1441.60343631  energy(sigma->0) =    -1441.68491148
 
 d Force = 0.3146163E-01[-0.110E+00, 0.172E+00]  d Energy = 0.3145315E-01 0.848E-05
 d Force = 0.9744122E+01[ 0.733E+01, 0.122E+02]  d Ewald  = 0.9744588E+01-0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.2256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.725649  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.326962 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5243: real time    0.7109
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4644.84       4568.91

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6222: real time   16.1307


--------------------------------------- Iteration   1628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0688
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7800: real time    3.7804
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9109: real time    3.9394

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1625079E-01  (-0.3997920E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.4208765 magnetization 

  free energy =  -0.144170937063E+04  energy without entropy=  -0.144157871109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0692
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6884: real time    3.6889
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8195: real time    3.8633

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7904153E-02  (-0.8659135E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.4158723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.2274  2.1023  2.0287  1.7420  1.7420  1.4745  1.3768  1.3768  1.1462  1.0431
  1.0431  0.8385  0.8385  0.7832  0.7832  0.7201  0.7201  0.5695  0.5695  0.4577
  0.4577  0.4749  0.4749  0.2551  0.3598  0.3598  0.3074  0.3074  0.4256  0.4256
  0.4903  0.4456  0.4456  0.3250  0.3840  0.3840  0.3918  0.3796

  free energy =  -0.144171727478E+04  energy without entropy=  -0.144158713949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0872
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4192: real time    3.4201
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.5941

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2880270E-03  (-0.4673068E-03)
 number of electron     895.9999895 magnetization 
 augmentation part      199.4161867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.1897  2.1109  2.0402  1.7551  1.6799  1.6799  1.3918  1.3918  1.0753  1.0753
  0.9396  0.9396  0.8951  0.8366  0.8366  0.7423  0.7423  0.5727  0.5727  0.5046
  0.5046  0.4189  0.4189  0.4517  0.4517  0.2564  0.3069  0.3069  0.3890  0.3890
  0.3207  0.4910  0.4542  0.4542  0.4024  0.4024  0.4152  0.4152  0.3618

  free energy =  -0.144171756281E+04  energy without entropy=  -0.144158751300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1628(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0704
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1844: real time    2.1846
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2558: real time    2.2839

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1793904E-04  (-0.5153861E-04)
 number of electron     895.9999895 magnetization 
 augmentation part      199.4161867 magnetization 

  free energy =  -0.144171758074E+04  energy without entropy=  -0.144158763157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.94985-17003.10728-17088.04178  -113.94267  -416.69946  -216.86617
  Hartree  2455.07628  2746.31663  2649.95044  -124.01433  -360.88292  -165.67405
  E(xc)   -3984.70261 -3985.86957 -3983.77747    -1.64048     0.16658    -0.09160
  Local    2526.33742  1949.71963  2127.96763   246.52558   778.73726   381.27400
  n-local -2660.28623 -2660.28623 -2660.28623     0.00000     0.00000     0.00000
  augment  1409.46476  1409.46476  1409.46476     0.00000     0.00000     0.00000
  Kinetic 10484.67666 10473.55628 10471.24929    -2.93273     2.50203     2.50676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.01505   -45.83725   -49.10484     3.99536     3.82349     1.14894
  in kB     -26.29395   -32.56087   -34.88202     2.83813     2.71605     0.81616
  external pressure =      -31.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -12.57 kB
  Total+kin.    -7.786     -14.852     -15.073       1.751       2.493       4.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.71758074 eV

  energy  without entropy=    -1441.58763157  energy(sigma->0) =    -1441.67426435
 
 d Force =-0.7889983E-02[-0.149E+00, 0.133E+00]  d Energy =-0.8068323E-02 0.178E-03
 d Force = 0.9390486E+01[ 0.698E+01, 0.118E+02]  d Ewald  = 0.9390888E+01-0.402E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.717581  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.318893 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5441: real time    0.6109
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4644.84       4569.89

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5643: real time   15.8583


--------------------------------------- Iteration   1629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0692
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7703: real time    3.7707
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9034: real time    3.9315

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5775538E-01  (-0.4273519E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.4170866 magnetization 

  free energy =  -0.144165980742E+04  energy without entropy=  -0.144152208287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0612: real time    0.1195
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6436: real time    3.6473
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7989: real time    3.8615

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8205980E-02  (-0.9170007E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.4143389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.2166  2.0242  1.8948  1.8469  1.8469  1.4623  1.4623  1.2119  1.0671  1.0671
  1.1118  0.8136  0.7270  0.7270  0.5504  0.5504  0.6745  0.6745  0.5430  0.5430
  0.4334  0.4334  0.3013  0.3013  0.3090  0.3389  0.3389  0.4139  0.4139  0.3395
  0.4797  0.4797  0.4540  0.4540  0.4048  0.4048

  free energy =  -0.144166801340E+04  energy without entropy=  -0.144153050844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0811
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4761: real time    3.4764
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6209: real time    3.6514

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3312627E-03  (-0.5558781E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.4165698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  2.2511  2.0149  1.9489  1.9489  1.6340  1.6118  1.3820  1.3023  1.0699  1.0699
  1.0940  0.7877  0.7877  0.7879  0.5536  0.5536  0.6641  0.6641  0.6392  0.6392
  0.4818  0.4818  0.4840  0.4840  0.4055  0.4055  0.4131  0.4131  0.3177  0.3177
  0.3869  0.3869  0.4084  0.3218  0.3218  0.3557  0.3320

  free energy =  -0.144166834467E+04  energy without entropy=  -0.144153039052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1629(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0729
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2656: real time    2.2658
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3381: real time    2.3670

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.6222908E-06  (-0.6279127E-04)
 number of electron     895.9999792 magnetization 
 augmentation part      199.4165698 magnetization 

  free energy =  -0.144166834404E+04  energy without entropy=  -0.144153041395E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5686: real time    0.5688
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.43475-17014.64370-17081.95692  -104.97575  -409.13076  -219.76980
  Hartree  2450.56972  2736.08305  2655.86878  -119.28561  -353.98944  -167.88466
  E(xc)   -3984.80745 -3986.06701 -3983.72527    -1.71307     0.15586    -0.03670
  Local    2534.24045  1971.39903  2115.80192   233.07110   764.77773   386.47871
  n-local -2660.14225 -2660.14225 -2660.14225     0.00000     0.00000     0.00000
  augment  1409.52729  1409.52729  1409.52729     0.00000     0.00000     0.00000
  Kinetic 10484.96824 10473.74428 10471.21448    -3.19010     2.37736     2.46505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.71022   -45.73079   -49.04345     3.90656     4.19076     1.25258
  in kB     -26.07740   -32.48524   -34.83842     2.77506     2.97694     0.88978
  external pressure =      -31.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -12.47 kB
  Total+kin.    -7.662     -14.647     -15.095       1.809       2.524       4.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.66834404 eV

  energy  without entropy=    -1441.53041395  energy(sigma->0) =    -1441.62236735
 
 d Force =-0.4879041E-01[-0.190E+00, 0.926E-01]  d Energy =-0.4923670E-01 0.446E-03
 d Force = 0.8936606E+01[ 0.652E+01, 0.114E+02]  d Ewald  = 0.8936950E+01-0.344E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.668344  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.269657 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5450: real time    0.6008
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4641.47       4573.83

    ORTHCH:  cpu time    0.2636: real time    0.2636
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6643: real time   15.9429


--------------------------------------- Iteration   1630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0986
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7854: real time    3.7857
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0610
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9162: real time    3.9757

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1000065E+00  (-0.5109255E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.4233171 magnetization 

  free energy =  -0.144156833813E+04  energy without entropy=  -0.144142347287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.0854
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6719: real time    3.6722
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8232: real time    3.8530

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8740726E-02  (-0.9508890E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.4206219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.1912  2.0816  1.9982  1.9982  1.8213  1.5685  1.5685  1.0884  1.0884  1.0791
  1.0791  0.9136  0.9136  0.7433  0.7433  0.7682  0.7682  0.5401  0.5401  0.5065
  0.5065  0.5506  0.5506  0.4130  0.4130  0.5064  0.3044  0.3044  0.4191  0.4191
  0.3357  0.3357  0.4151  0.4151  0.4121  0.3820  0.3820  0.3356  0.3356

  free energy =  -0.144157707885E+04  energy without entropy=  -0.144143241779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4920: real time    3.4924
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6222: real time    3.6563

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3519075E-03  (-0.5134310E-03)
 number of electron     895.9999702 magnetization 
 augmentation part      199.4207458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.4315  2.1096  2.0219  2.0219  1.7865  1.1686  1.1686  1.1027  1.1027  0.9023
  0.9023  0.9005  0.7783  0.7783  0.6913  0.5086  0.5086  0.3961  0.3961  0.5532
  0.5217  0.5217  0.4248  0.4248  0.2682  0.3904  0.3904  0.3207  0.3207  0.3492
  0.3492  0.3897  0.4268  0.4633  0.4537

  free energy =  -0.144157743076E+04  energy without entropy=  -0.144143265079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1630(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2788: real time    2.2790
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3507: real time    2.3758

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2535863E-04  (-0.5290889E-04)
 number of electron     895.9999702 magnetization 
 augmentation part      199.4207458 magnetization 

  free energy =  -0.144157745612E+04  energy without entropy=  -0.144143280190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.30029-17025.69997-17076.43919   -97.01573  -401.72902  -222.35109
  Hartree  2446.84214  2726.05739  2660.86469  -114.73806  -347.50091  -169.77818
  E(xc)   -3984.93705 -3986.29669 -3983.70879    -1.78042     0.15287     0.01402
  Local    2540.86445  1992.41787  2105.15992   220.64567   751.39662   391.03987
  n-local -2660.10603 -2660.10603 -2660.10603     0.00000     0.00000     0.00000
  augment  1409.59378  1409.59378  1409.59378     0.00000     0.00000     0.00000
  Kinetic 10485.35094 10474.16142 10471.41842    -3.37872     2.20671     2.32608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.32355   -45.50370   -48.84867     3.73274     4.52626     1.25069
  in kB     -25.80273   -32.32393   -34.70005     2.65158     3.21527     0.88844
  external pressure =      -30.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -12.29 kB
  Total+kin.    -7.485     -14.356     -15.019       1.808       2.554       4.912


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.57745612 eV

  energy  without entropy=    -1441.43280190  energy(sigma->0) =    -1441.52923805
 
 d Force =-0.9023133E-01[-0.231E+00, 0.510E-01]  d Energy =-0.9088793E-01 0.657E-03
 d Force = 0.8403747E+01[ 0.599E+01, 0.108E+02]  d Ewald  = 0.8404028E+01-0.281E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.577456  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.178769 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5401: real time    0.5964
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4637.53       4572.56

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6854: real time   15.9790


--------------------------------------- Iteration   1631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0749
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.7345: real time    3.7349
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.9006

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1424856E+00  (-0.5423631E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.4292059 magnetization 

  free energy =  -0.144143494520E+04  energy without entropy=  -0.144128682654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0708: real time    0.0998
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6797: real time    3.6801
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8455: real time    3.8763

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9962611E-02  (-0.1059070E-01)
 number of electron     895.9999654 magnetization 
 augmentation part      199.4266680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.2366  2.2366  2.0715  2.0715  1.4661  1.4661  1.0694  1.0694  1.0591  1.0373
  1.0373  0.8069  0.8069  0.7960  0.7960  0.5112  0.5112  0.6798  0.5157  0.5157
  0.5768  0.5768  0.4076  0.4076  0.2741  0.4628  0.4628  0.3301  0.3301  0.3240
  0.3240  0.3788  0.3788  0.4390  0.4390  0.4076  0.3720

  free energy =  -0.144144490781E+04  energy without entropy=  -0.144129632489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0699
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5184: real time    3.5187
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6492: real time    3.6838

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3732767E-03  (-0.5734409E-03)
 number of electron     895.9999654 magnetization 
 augmentation part      199.4271719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2161  2.2161  2.0958  2.0958  1.5034  1.5034  1.1651  1.1651  1.0456  1.0456
  1.0077  0.7980  0.7980  0.8263  0.8263  0.6679  0.5161  0.5161  0.5258  0.5258
  0.5545  0.5545  0.2698  0.3965  0.3965  0.4438  0.4438  0.3289  0.3289  0.3247
  0.3247  0.3874  0.3874  0.4911  0.3562  0.4467  0.4467  0.4072

  free energy =  -0.144144528109E+04  energy without entropy=  -0.144129704556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1631(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0678
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2751: real time    2.2753
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3479: real time    2.3712

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2792599E-04  (-0.5950514E-04)
 number of electron     895.9999654 magnetization 
 augmentation part      199.4271719 magnetization 

  free energy =  -0.144144530901E+04  energy without entropy=  -0.144129691047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.43061-17036.33620-17071.49436   -90.08063  -394.49622  -224.42792
  Hartree  2443.12308  2716.39942  2665.94463  -110.74501  -340.99911  -171.41799
  E(xc)   -3985.08652 -3986.55737 -3983.72612    -1.83770     0.16210     0.06120
  Local    2547.03155  2012.77338  2095.13828   209.68591   738.12594   394.81952
  n-local -2660.20904 -2660.20904 -2660.20904     0.00000     0.00000     0.00000
  augment  1409.67320  1409.67320  1409.67320     0.00000     0.00000     0.00000
  Kinetic 10485.81616 10474.73991 10471.87016    -3.51699     1.98736     2.10677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.71365   -45.14817   -48.43473     3.50558     4.78007     1.14158
  in kB     -25.36949   -32.07138   -34.40601     2.49022     3.39556     0.81093
  external pressure =      -30.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.97 kB
  Total+kin.    -7.151     -13.977     -14.780       1.769       2.549       4.868


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.44530901 eV

  energy  without entropy=    -1441.29691047  energy(sigma->0) =    -1441.39584283
 
 d Force =-0.1315526E+00[-0.273E+00, 0.982E-02]  d Energy =-0.1321471E+00 0.595E-03
 d Force = 0.7821202E+01[ 0.542E+01, 0.102E+02]  d Ewald  = 0.7821395E+01-0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1521


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.445309  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.046622 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5278: real time    0.5776
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4637.81       4571.44

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6905: real time   16.0066


--------------------------------------- Iteration   1632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0744
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7089: real time    3.7096
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8424: real time    3.8742

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1827921E+00  (-0.5945940E-02)
 number of electron     895.9999606 magnetization 
 augmentation part      199.4380578 magnetization 

  free energy =  -0.144126248897E+04  energy without entropy=  -0.144111417739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0747
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    3.6835: real time    3.6838
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8142: real time    3.8532

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1019207E-01  (-0.1082260E-01)
 number of electron     895.9999606 magnetization 
 augmentation part      199.4331110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1613  2.1613  1.9839  1.9839  1.4456  1.4456  1.1176  1.1176  1.1215  1.1215
  0.8078  0.8078  0.6598  0.6598  0.7165  0.7165  0.5020  0.5020  0.6057  0.6057
  0.4358  0.4358  0.3063  0.3063  0.2974  0.2974  0.2914  0.3934  0.3934  0.3516
  0.4070  0.4070  0.4333  0.4515  0.4515

  free energy =  -0.144127268104E+04  energy without entropy=  -0.144112468786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0759
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4462: real time    3.4465
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5765: real time    3.6165

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4276148E-03  (-0.5626142E-03)
 number of electron     895.9999606 magnetization 
 augmentation part      199.4348227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.1683  2.1683  1.9606  1.9606  1.4728  1.4728  1.1397  1.1397  1.1317  1.1317
  0.8191  0.8191  0.7023  0.7023  0.7243  0.7243  0.5342  0.5342  0.5918  0.5918
  0.3348  0.3348  0.4379  0.4379  0.4492  0.4492  0.3673  0.3673  0.3014  0.3014
  0.3270  0.3270  0.3942  0.3942  0.4460  0.4460

  free energy =  -0.144127310866E+04  energy without entropy=  -0.144112496522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1632(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0665
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3106: real time    2.3109
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3822: real time    2.4054

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3745320E-04  (-0.6120859E-04)
 number of electron     895.9999606 magnetization 
 augmentation part      199.4348227 magnetization 

  free energy =  -0.144127314611E+04  energy without entropy=  -0.144112518470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.72264-17046.62134-17067.13496   -84.16061  -387.41377  -225.82631
  Hartree  2440.12023  2707.43874  2670.84869  -107.11611  -334.91354  -172.63330
  E(xc)   -3985.26456 -3986.84459 -3983.78254    -1.88452     0.18507     0.10021
  Local    2551.82176  2032.18778  2085.95735   200.05167   725.42773   397.46555
  n-local -2660.38365 -2660.38365 -2660.38365     0.00000     0.00000     0.00000
  augment  1409.75102  1409.75102  1409.75102     0.00000     0.00000     0.00000
  Kinetic 10486.34231 10475.41122 10472.52337    -3.62276     1.72495     1.81296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.96703   -44.69230   -47.85221     3.26766     5.01044     0.91910
  in kB     -24.83912   -31.74754   -33.99221     2.32121     3.55921     0.65289
  external pressure =      -30.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -11.56 kB
  Total+kin.    -6.721     -13.533     -14.415       1.723       2.552       4.727


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.27314611 eV

  energy  without entropy=    -1441.12518470  energy(sigma->0) =    -1441.22382564
 
 d Force =-0.1717867E+00[-0.313E+00,-0.309E-01]  d Energy =-0.1721629E+00 0.376E-03
 d Force = 0.7217685E+01[ 0.484E+01, 0.960E+01]  d Ewald  = 0.7217755E+01-0.694E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.273146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.874459 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5377: real time    0.5939
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4638.80       4570.31

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5852: real time   15.8396


--------------------------------------- Iteration   1633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0670
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7811: real time    3.7816
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9107: real time    3.9396

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2216694E+00  (-0.6511164E-02)
 number of electron     895.9999624 magnetization 
 augmentation part      199.4452454 magnetization 

  free energy =  -0.144105143931E+04  energy without entropy=  -0.144090747270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0771
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6630: real time    3.6633
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8110: real time    3.8355

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1091214E-01  (-0.1149611E-01)
 number of electron     895.9999624 magnetization 
 augmentation part      199.4417450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.1803  2.1803  1.8697  1.8697  1.8539  1.4136  1.1767  1.1767  1.1337  1.1337
  0.9698  0.9698  0.8198  0.8198  0.7334  0.6045  0.6045  0.6753  0.6753  0.3423
  0.3423  0.4437  0.4437  0.5740  0.5288  0.4333  0.4333  0.2888  0.2888  0.3327
  0.3327  0.3711  0.3711  0.4230  0.4230  0.4064  0.4153  0.4153

  free energy =  -0.144106235145E+04  energy without entropy=  -0.144091845138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0752
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4307: real time    3.4310
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5713: real time    3.6015

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4461195E-03  (-0.5945180E-03)
 number of electron     895.9999624 magnetization 
 augmentation part      199.4423299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.1515  2.1515  1.9884  1.8598  1.8598  1.4265  1.2050  1.2050  1.0788  1.0788
  1.0078  1.0078  0.8899  0.7898  0.7898  0.7576  0.6507  0.6507  0.3466  0.3466
  0.4367  0.4367  0.4838  0.4838  0.5698  0.5542  0.5247  0.2791  0.2791  0.4143
  0.4143  0.3768  0.3768  0.4366  0.4366  0.4112  0.4112  0.3362  0.3548

  free energy =  -0.144106279756E+04  energy without entropy=  -0.144091908594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1633(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0791
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3018: real time    2.3042
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3665: real time    2.4118

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3403659E-04  (-0.6295746E-04)
 number of electron     895.9999624 magnetization 
 augmentation part      199.4423299 magnetization 

  free energy =  -0.144106283160E+04  energy without entropy=  -0.144091892199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5668: real time    0.5670
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.08931-17056.63259-17063.37715   -79.22067  -380.44545  -226.38573
  Hartree  2437.70890  2698.46684  2674.90959  -103.72780  -328.95453  -173.26934
  E(xc)   -3985.47512 -3987.16468 -3983.88495    -1.92166     0.22217     0.13309
  Local    2555.14437  2051.33457  2078.19203   191.56407   712.93734   398.68581
  n-local -2660.59173 -2660.59173 -2660.59173     0.00000     0.00000     0.00000
  augment  1409.80431  1409.80431  1409.80431     0.00000     0.00000     0.00000
  Kinetic 10486.92089 10476.18612 10473.39420    -3.69435     1.43892     1.44552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.20916   -44.22864   -47.18516     2.99959     5.19846     0.60935
  in kB     -24.30076   -31.41818   -33.51837     2.13079     3.69277     0.43286
  external pressure =      -29.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -11.12 kB
  Total+kin.    -6.279     -13.092     -13.983       1.655       2.551       4.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.06283160 eV

  energy  without entropy=    -1440.91892199  energy(sigma->0) =    -1441.01486173
 
 d Force =-0.2102806E+00[-0.351E+00,-0.692E-01]  d Energy =-0.2103145E+00 0.339E-04
 d Force = 0.6620093E+01[ 0.426E+01, 0.898E+01]  d Ewald  = 0.6620034E+01 0.587E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.062832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.664144 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5378: real time    0.5878
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4635.56       4572.70

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6349: real time   15.8762


--------------------------------------- Iteration   1634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0601
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6905: real time    3.6908
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8170: real time    3.8394

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2556196E+00  (-0.5174163E-02)
 number of electron     895.9999734 magnetization 
 augmentation part      199.4528598 magnetization 

  free energy =  -0.144080717796E+04  energy without entropy=  -0.144066954154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0604
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6643: real time    3.6646
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7956: real time    3.8204

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9067913E-02  (-0.9664936E-02)
 number of electron     895.9999734 magnetization 
 augmentation part      199.4536196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.0543  2.0267  2.0267  1.8377  1.3812  1.3812  1.3885  1.2781  1.2781  1.0387
  0.7864  0.7864  0.8335  0.7882  0.7882  0.5732  0.5732  0.3462  0.3462  0.4702
  0.4702  0.5922  0.5922  0.2611  0.3185  0.3185  0.3876  0.3876  0.3125  0.4907
  0.4758  0.4758  0.3803  0.4065  0.4065  0.4126

  free energy =  -0.144081624587E+04  energy without entropy=  -0.144067855898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0669
    SETDIJ:  cpu time    0.0257: real time    0.0266
     EDDAV:  cpu time    3.3859: real time    3.3861
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0593: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5146: real time    3.5505

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3166782E-03  (-0.4889147E-03)
 number of electron     895.9999734 magnetization 
 augmentation part      199.4527893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.1751  1.9593  1.9593  1.8145  1.4760  1.4760  1.4011  1.2395  1.2395  1.0959
  0.7785  0.7785  0.8331  0.7692  0.7692  0.6758  0.6758  0.3584  0.3584  0.4698
  0.4698  0.4398  0.4398  0.5972  0.5517  0.5517  0.5300  0.2652  0.3140  0.3140
  0.3871  0.3871  0.3238  0.4098  0.4098  0.3809  0.4125

  free energy =  -0.144081656255E+04  energy without entropy=  -0.144067909575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1634(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0697
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2534: real time    2.2536
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3277: real time    2.3514

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2820045E-04  (-0.5190998E-04)
 number of electron     895.9999734 magnetization 
 augmentation part      199.4527893 magnetization 

  free energy =  -0.144081659075E+04  energy without entropy=  -0.144067924364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.46620-17066.45130-17060.24106   -75.20544  -373.53959  -225.96516
  Hartree  2435.98632  2689.83001  2678.93176  -100.71563  -323.20844  -173.49896
  E(xc)   -3985.70461 -3987.50136 -3984.01660    -1.94525     0.27137     0.15926
  Local    2557.01738  2070.10050  2071.20860   184.32369   700.67032   398.51986
  n-local -2660.91101 -2660.91101 -2660.91101     0.00000     0.00000     0.00000
  augment  1409.86257  1409.86257  1409.86257     0.00000     0.00000     0.00000
  Kinetic 10487.56501 10477.03233 10474.45952    -3.74806     1.15774     1.01451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.28201   -43.66974   -46.33771     2.70931     5.35140     0.22950
  in kB     -23.64215   -31.02116   -32.91637     1.92458     3.80141     0.16303
  external pressure =      -29.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -10.57 kB
  Total+kin.    -5.713     -12.595     -13.416       1.572       2.551       4.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.81659075 eV

  energy  without entropy=    -1440.67924364  energy(sigma->0) =    -1440.77080838
 
 d Force =-0.2463370E+00[-0.387E+00,-0.106E+00]  d Energy =-0.2462408E+00-0.961E-04
 d Force = 0.6059642E+01[ 0.373E+01, 0.839E+01]  d Ewald  = 0.6059446E+01 0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.816591  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.417903 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5281: real time    0.5790
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4633.17       4569.47

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4074: real time   15.6238


--------------------------------------- Iteration   1635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0575
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7282: real time    3.7285
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8555: real time    3.8762

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2889828E+00  (-0.5348884E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4674231 magnetization 

  free energy =  -0.144052757977E+04  energy without entropy=  -0.144039728574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0685: real time    0.0977
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6486: real time    3.6490
       DOS:  cpu time    0.0019: real time    0.0076
    CHARGE:  cpu time    0.0585: real time    0.0616
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8115: real time    3.8510

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9960333E-02  (-0.1058638E-01)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4631416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.0794  1.9520  1.9520  1.8912  1.7117  1.5062  1.5062  1.1640  1.1640  1.1708
  0.9272  0.9272  0.7566  0.7566  0.8323  0.7787  0.7787  0.5284  0.5284  0.3464
  0.3464  0.6036  0.6036  0.4736  0.4736  0.5504  0.5504  0.4058  0.4058  0.3119
  0.3119  0.4515  0.4515  0.2951  0.3768  0.3768  0.3380  0.3380  0.4069

  free energy =  -0.144053754010E+04  energy without entropy=  -0.144040712951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0633
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.4229: real time    3.4233
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5602: real time    3.5800

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3899636E-03  (-0.5460419E-03)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4630559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.1612  2.1612  1.9376  1.9376  1.5175  1.4277  1.1800  1.1800  1.1186  1.1186
  0.8832  0.8390  0.8390  0.6808  0.6808  0.5948  0.5948  0.6388  0.3742  0.3742
  0.4408  0.4408  0.5588  0.4473  0.4473  0.3012  0.3286  0.3286  0.3931  0.3931
  0.3934  0.3934  0.4451  0.4330  0.3699

  free energy =  -0.144053793007E+04  energy without entropy=  -0.144040738799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1635(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0728
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3761: real time    2.3763
       DOS:  cpu time    0.0017: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4423: real time    2.4769

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3363947E-04  (-0.7925642E-04)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4630559 magnetization 

  free energy =  -0.144053796371E+04  energy without entropy=  -0.144040740215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5645: real time    0.5649
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0658: real time    0.0660
    FORHAR:  cpu time    0.0436: real time    0.0437
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.81521-17076.16058-17057.74602   -72.04201  -366.63183  -224.44758
  Hartree  2434.51984  2681.70530  2682.30499   -98.06158  -317.26659  -173.04742
  E(xc)   -3985.96708 -3987.86062 -3984.19394    -1.95521     0.33301     0.17831
  Local    2557.59413  2088.20549  2065.41843   178.27499   688.12548   396.59126
  n-local -2661.24582 -2661.24582 -2661.24582     0.00000     0.00000     0.00000
  augment  1409.87898  1409.87898  1409.87898     0.00000     0.00000     0.00000
  Kinetic 10488.26498 10477.95026 10475.71852    -3.77628     0.90489     0.50885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.40166   -43.15847   -45.49634     2.43991     5.46496    -0.21657
  in kB     -23.01679   -30.65797   -32.31870     1.73321     3.88208    -0.15385
  external pressure =      -28.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -10.05 kB
  Total+kin.    -5.172     -12.143     -12.846       1.505       2.549       3.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.53796371 eV

  energy  without entropy=    -1440.40740215  energy(sigma->0) =    -1440.49444319
 
 d Force =-0.2785652E+00[-0.419E+00,-0.138E+00]  d Energy =-0.2786270E+00 0.618E-04
 d Force = 0.5563464E+01[ 0.327E+01, 0.786E+01]  d Ewald  = 0.5563136E+01 0.328E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.537964  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.139276 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5341: real time    0.6371
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36842.48 KBytes
  max/ min on nodes  :       4634.86       4573.55

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6432: real time   15.9361


--------------------------------------- Iteration   1636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0630
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7199: real time    3.7202
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8475: real time    3.8739

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3159511E+00  (-0.5566337E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4733255 magnetization 

  free energy =  -0.144022197898E+04  energy without entropy=  -0.144009737012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0921
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6624: real time    3.6627
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8485

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9903092E-02  (-0.1045115E-01)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4703035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  2.2804  2.0123  1.9774  1.9774  1.5737  1.4088  1.2244  1.2244  1.1051  1.1051
  0.9063  0.9063  0.8462  0.8462  0.6842  0.6842  0.6643  0.6643  0.3751  0.3751
  0.4663  0.4663  0.5023  0.5023  0.5686  0.2995  0.4123  0.4123  0.3735  0.3735
  0.3371  0.3665  0.3665  0.4342  0.4342  0.4012  0.4012

  free energy =  -0.144023188207E+04  energy without entropy=  -0.144010704925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0593
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4499: real time    3.4503
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5790: real time    3.6051

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3377154E-03  (-0.5769453E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4722594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.2937  1.9937  1.9937  1.8465  1.8465  1.3866  1.2213  1.2213  1.1607  1.1607
  0.9048  0.9048  0.8582  0.8582  0.6774  0.6774  0.7020  0.7020  0.3498  0.3498
  0.4651  0.4651  0.5237  0.5237  0.5405  0.2617  0.3462  0.3462  0.4708  0.4708
  0.4163  0.4163  0.3448  0.3847  0.3847  0.4113  0.4020  0.4020

  free energy =  -0.144023221979E+04  energy without entropy=  -0.144010778662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1636(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0639
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3797: real time    2.3801
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4534: real time    2.4713

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2693817E-04  (-0.6295434E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4722594 magnetization 

  free energy =  -0.144023224672E+04  energy without entropy=  -0.144010763316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5627: real time    0.5628
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.12833-17085.84335-17055.90494   -69.64463  -359.64825  -221.74597
  Hartree  2434.14665  2673.09158  2685.21695   -95.44564  -311.70064  -172.02143
  E(xc)   -3986.25571 -3988.23751 -3984.40745    -1.95045     0.40305     0.19080
  Local    2556.09404  2106.82616  2060.72135   173.01611   675.81916   392.93132
  n-local -2661.62936 -2661.62936 -2661.62936     0.00000     0.00000     0.00000
  augment  1409.88098  1409.88098  1409.88098     0.00000     0.00000     0.00000
  Kinetic 10488.97170 10478.88944 10477.07533    -3.77230     0.71170    -0.06754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.55152   -42.65354   -44.67862     2.20310     5.58502    -0.71282
  in kB     -22.41288   -30.29929   -31.73782     1.56499     3.96737    -0.50636
  external pressure =      -28.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -9.55 kB
  Total+kin.    -4.644     -11.709     -12.285       1.461       2.576       3.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.23224672 eV

  energy  without entropy=    -1440.10763316  energy(sigma->0) =    -1440.19070887
 
 d Force =-0.3053966E+00[-0.444E+00,-0.166E+00]  d Energy =-0.3057170E+00 0.320E-03
 d Force = 0.5155103E+01[ 0.290E+01, 0.741E+01]  d Ewald  = 0.5154657E+01 0.446E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.232247  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.833559 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5267: real time    0.5822
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36838.83 KBytes
  max/ min on nodes  :       4635.84       4574.67

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.6462: real time   15.9305


--------------------------------------- Iteration   1637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0953
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7637: real time    3.7640
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8923: real time    3.9502

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3362557E+00  (-0.5707853E-02)
 number of electron     896.0000252 magnetization 
 augmentation part      199.4821829 magnetization 

  free energy =  -0.143989596407E+04  energy without entropy=  -0.143977529354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0590
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6521: real time    3.6524
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8066

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9710919E-02  (-0.1032017E-01)
 number of electron     896.0000252 magnetization 
 augmentation part      199.4837972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.2097  2.2097  2.0048  2.0048  1.3189  1.3189  1.2372  1.0843  1.0843  0.9148
  0.8817  0.8817  0.6503  0.6503  0.6632  0.6632  0.6514  0.6514  0.5025  0.5025
  0.4781  0.4781  0.5200  0.3954  0.3954  0.3430  0.3430  0.2998  0.2998  0.4056
  0.4056  0.3676  0.3676  0.3900  0.3900

  free energy =  -0.143990567499E+04  energy without entropy=  -0.143978519227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4514: real time    3.4518
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5799: real time    3.6060

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3521902E-03  (-0.5394736E-03)
 number of electron     896.0000252 magnetization 
 augmentation part      199.4822802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.2224  2.2224  2.0030  2.0030  1.3269  1.3269  1.3053  1.0879  1.0879  0.8986
  0.8858  0.8858  0.7056  0.7056  0.6263  0.6263  0.6798  0.6798  0.5061  0.5061
  0.4147  0.4147  0.3748  0.3748  0.3118  0.3118  0.4883  0.4883  0.4459  0.4459
  0.3041  0.3804  0.3804  0.3689  0.3852  0.3852

  free energy =  -0.143990602718E+04  energy without entropy=  -0.143978570056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1637(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0577
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2726: real time    2.2729
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3432: real time    2.3591

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3194052E-04  (-0.5426992E-04)
 number of electron     896.0000252 magnetization 
 augmentation part      199.4822802 magnetization 

  free energy =  -0.143990605912E+04  energy without entropy=  -0.143978578595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5684: real time    0.5688
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0637: real time    0.0654
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.42703-17095.58219-17054.72041   -67.91929  -352.51197  -217.80686
  Hartree  2434.75787  2664.58719  2687.50722   -92.95051  -305.98136  -170.21398
  E(xc)   -3986.55563 -3988.61696 -3984.64197    -1.93169     0.48015     0.20257
  Local    2552.66281  2125.46781  2057.36293   168.51377   663.09977   387.35612
  n-local -2662.05017 -2662.05017 -2662.05017     0.00000     0.00000     0.00000
  augment  1409.88115  1409.88115  1409.88115     0.00000     0.00000     0.00000
  Kinetic 10489.73627 10479.89209 10478.52297    -3.73167     0.60933    -0.73608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.62620   -42.05256   -43.76976     1.98060     5.69593    -1.19824
  in kB     -21.75558   -29.87238   -31.09221     1.40694     4.04615    -0.85118
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.97 kB
  Total+kin.    -4.050     -11.221     -11.653       1.429       2.620       3.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.90605912 eV

  energy  without entropy=    -1439.78578595  energy(sigma->0) =    -1439.86596806
 
 d Force =-0.3255228E+00[-0.463E+00,-0.188E+00]  d Energy =-0.3261876E+00 0.665E-03
 d Force = 0.4853330E+01[ 0.264E+01, 0.707E+01]  d Ewald  = 0.4852794E+01 0.536E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1473


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.906059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.507372 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5279: real time    0.6481
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4633.59       4574.53

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5608: real time   15.9090


--------------------------------------- Iteration   1638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0584
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7311: real time    3.7317
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.8833

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3478410E+00  (-0.4579960E-02)
 number of electron     896.0000270 magnetization 
 augmentation part      199.4947276 magnetization 

  free energy =  -0.143955818621E+04  energy without entropy=  -0.143944197432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0863
    SETDIJ:  cpu time    0.0242: real time    0.0250
     EDDAV:  cpu time    3.6443: real time    3.6447
       DOS:  cpu time    0.0017: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7854: real time    3.8261

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8496844E-02  (-0.9094835E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.4947286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.2167  2.2167  2.0022  2.0022  1.3360  1.3360  1.1476  1.1476  1.0496  1.0496
  0.8808  0.8808  0.8602  0.8602  0.7176  0.7176  0.5243  0.5243  0.6137  0.6137
  0.5180  0.5180  0.2642  0.3225  0.3225  0.5143  0.5143  0.4713  0.4713  0.3927
  0.3927  0.3295  0.3970  0.3970  0.3683  0.3683  0.4088  0.4088

  free energy =  -0.143956668306E+04  energy without entropy=  -0.143945055314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0847
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3648: real time    3.3651
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5144: real time    3.5448

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3121528E-03  (-0.4526941E-03)
 number of electron     896.0000269 magnetization 
 augmentation part      199.4941193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.2320  2.2320  2.0070  2.0070  1.3477  1.3477  1.1524  1.1524  1.0393  1.0393
  0.9032  0.9032  0.8229  0.8229  0.8077  0.8077  0.6737  0.6737  0.6125  0.6125
  0.4989  0.4989  0.5308  0.5308  0.4810  0.4810  0.3152  0.3152  0.4040  0.4040
  0.4271  0.4271  0.3055  0.3055  0.3804  0.3804  0.3811  0.3811  0.3510

  free energy =  -0.143956699521E+04  energy without entropy=  -0.143945065841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1638(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0606
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2200: real time    2.2203
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2908: real time    2.3094

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1574439E-04  (-0.5141870E-04)
 number of electron     896.0000269 magnetization 
 augmentation part      199.4941193 magnetization 

  free energy =  -0.143956697946E+04  energy without entropy=  -0.143945056996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5599: real time    0.5603
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.76110-17105.45423-17054.18262   -66.76473  -345.14731  -212.61231
  Hartree  2435.79579  2656.34358  2689.35173   -90.71125  -300.41419  -167.93340
  E(xc)   -3986.85617 -3988.98834 -3984.88742    -1.90076     0.55910     0.21011
  Local    2547.91725  2144.03679  2055.16177   164.81705   650.21651   380.15726
  n-local -2662.52511 -2662.52511 -2662.52511     0.00000     0.00000     0.00000
  augment  1409.91306  1409.91306  1409.91306     0.00000     0.00000     0.00000
  Kinetic 10490.56026 10480.95663 10480.03956    -3.64371     0.61954    -1.48588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.58751   -41.34910   -42.76051     1.79661     5.83365    -1.66421
  in kB     -21.01773   -29.37267   -30.37528     1.27624     4.14398    -1.18219
  external pressure =      -26.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.33 kB
  Total+kin.    -3.365     -10.674     -10.941       1.427       2.704       2.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.56697946 eV

  energy  without entropy=    -1439.45056996  energy(sigma->0) =    -1439.52817629
 
 d Force =-0.3384981E+00[-0.475E+00,-0.202E+00]  d Energy =-0.3390797E+00 0.582E-03
 d Force = 0.4668931E+01[ 0.250E+01, 0.684E+01]  d Ewald  = 0.4668341E+01 0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.566979  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.168292 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5227: real time    0.5751
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4633.45       4573.41

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.3830: real time   15.6161


--------------------------------------- Iteration   1639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1173
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7117: real time    3.7155
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8383: real time    3.9226

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3518007E+00  (-0.4144631E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5091801 magnetization 

  free energy =  -0.143921519447E+04  energy without entropy=  -0.143910304516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0696: real time    0.0903
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6293: real time    3.6297
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.8147

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7636235E-02  (-0.8259231E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5104245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.2831  2.2831  2.0785  1.7628  1.3778  1.3778  1.1461  1.1461  1.0304  1.0304
  0.9547  0.9342  0.9342  0.8732  0.8732  0.6415  0.6415  0.5026  0.5026  0.5450
  0.5450  0.5444  0.5444  0.2657  0.3331  0.3331  0.3090  0.4065  0.4065  0.4552
  0.4552  0.3488  0.4016  0.4016  0.3984  0.3984

  free energy =  -0.143922283070E+04  energy without entropy=  -0.143911096868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0584
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3878: real time    3.3881
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5242: real time    3.5415

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2123918E-03  (-0.4251343E-03)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5099225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8200
  2.2888  2.2888  2.0363  1.7846  1.4267  1.4267  1.1551  1.1551  1.0562  1.0562
  1.0028  1.0028  0.9311  0.8622  0.8622  0.6911  0.6911  0.5164  0.5164  0.5611
  0.5611  0.2615  0.3386  0.3386  0.4823  0.4823  0.4863  0.4863  0.4848  0.4167
  0.4167  0.3946  0.3946  0.3259  0.3445  0.4191  0.3954

  free energy =  -0.143922304309E+04  energy without entropy=  -0.143911129309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1639(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0706
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1594: real time    2.1596
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2215: real time    2.2582

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.4214184E-05  (-0.4721785E-04)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5099225 magnetization 

  free energy =  -0.143922303888E+04  energy without entropy=  -0.143911134459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.20905-17115.52674-17054.26418   -66.07749  -337.48648  -206.18365
  Hartree  2438.05579  2648.27971  2690.65969   -88.36012  -294.86237  -164.94952
  E(xc)   -3987.14600 -3989.33368 -3985.12370    -1.85836     0.63659     0.21453
  Local    2541.17579  2162.79738  2054.29732   161.39495   636.98311   371.12621
  n-local -2663.07170 -2663.07170 -2663.07170     0.00000     0.00000     0.00000
  augment  1410.00878  1410.00878  1410.00878     0.00000     0.00000     0.00000
  Kinetic 10491.48323 10482.07208 10481.53318    -3.49957     0.77073    -2.31587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.33465   -40.40565   -41.59208     1.59942     6.04159    -2.10830
  in kB     -20.12775   -28.70248   -29.54528     1.13616     4.29169    -1.49764
  external pressure =      -26.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -7.53 kB
  Total+kin.    -2.515      -9.972     -10.110       1.417       2.859       2.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.22303888 eV

  energy  without entropy=    -1439.11134459  energy(sigma->0) =    -1439.18580745
 
 d Force =-0.3435407E+00[-0.478E+00,-0.209E+00]  d Energy =-0.3439406E+00 0.400E-03
 d Force = 0.4602735E+01[ 0.247E+01, 0.674E+01]  d Ewald  = 0.4602148E+01 0.586E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.223039  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.824351 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5213: real time    0.5806
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4635.42       4575.66

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.3052: real time   15.5929


--------------------------------------- Iteration   1640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0568
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.6718: real time    3.6724
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8215

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3480672E+00  (-0.3794473E-02)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5267714 magnetization 

  free energy =  -0.143887497586E+04  energy without entropy=  -0.143877079204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0606
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5772: real time    3.5777
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7065: real time    3.7332

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7565723E-02  (-0.8530236E-02)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5190603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.3158  2.3158  2.0231  1.8294  1.4074  1.4074  1.1855  1.1855  1.2530  1.2530
  1.0936  1.0936  0.8809  0.8809  0.6816  0.6816  0.7384  0.6650  0.6650  0.5001
  0.5001  0.6400  0.5499  0.5499  0.5431  0.5431  0.2507  0.3306  0.3306  0.4207
  0.4207  0.3228  0.3991  0.3991  0.3653  0.3653  0.4254  0.4254  0.4096

  free energy =  -0.143888254158E+04  energy without entropy=  -0.143877826262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0601
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.5463: real time    3.5469
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6763: real time    3.7036

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2980886E-03  (-0.5059578E-03)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5205961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.2009  2.0640  1.7723  1.5215  1.5215  1.3437  1.3437  1.3520  1.0701  1.0701
  0.8702  0.8702  0.8733  0.8733  0.7695  0.6484  0.6484  0.5555  0.5555  0.6614
  0.2304  0.4447  0.4447  0.3194  0.3194  0.4721  0.4721  0.4082  0.4082  0.3167
  0.4540  0.3897  0.3897  0.3508  0.3997

  free energy =  -0.143888283967E+04  energy without entropy=  -0.143877873237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1640(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0854
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.5076: real time    2.5081
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5690: real time    2.6209

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.3379528E-04  (-0.8172338E-04)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5205961 magnetization 

  free energy =  -0.143888280588E+04  energy without entropy=  -0.143877856365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1941: real time    0.1942
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.86943-17125.85371-17054.92212   -65.75134  -329.47461  -198.58052
  Hartree  2440.64580  2639.36339  2691.10577   -85.91645  -289.07010  -161.38232
  E(xc)   -3987.45849 -3989.68778 -3985.39539    -1.80428     0.71715     0.21742
  Local    2532.98724  2182.44830  2054.58737   158.24771   623.09620   360.45942
  n-local -2663.52912 -2663.52912 -2663.52912     0.00000     0.00000     0.00000
  augment  1410.03099  1410.03099  1410.03099     0.00000     0.00000     0.00000
  Kinetic 10492.42410 10483.14653 10482.96099    -3.28525     1.03482    -3.22259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.40039   -39.71287   -40.79298     1.49038     6.30345    -2.50858
  in kB     -19.46409   -28.21037   -28.97763     1.05871     4.47771    -1.78199
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -6.96 kB
  Total+kin.    -1.878      -9.462      -9.532       1.473       3.069       1.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.88280588 eV

  energy  without entropy=    -1438.77856365  energy(sigma->0) =    -1438.84805847
 
 d Force =-0.3400874E+00[-0.473E+00,-0.207E+00]  d Energy =-0.3402330E+00 0.146E-03
 d Force = 0.4645802E+01[ 0.255E+01, 0.675E+01]  d Ewald  = 0.4645282E+01 0.520E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.882806  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.484118 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5146: real time    0.5620
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4636.27       4573.27

    ORTHCH:  cpu time    0.2504: real time    0.2505
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.6524: real time   15.9279


--------------------------------------- Iteration   1641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0639
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6940: real time    3.6945
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8488

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3375681E+00  (-0.4349764E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5283964 magnetization 

  free energy =  -0.143854527162E+04  energy without entropy=  -0.143845208784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0632
    SETDIJ:  cpu time    0.0247: real time    0.0250
     EDDAV:  cpu time    3.5679: real time    3.5683
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7067: real time    3.7265

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7918361E-02  (-0.8905394E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5299752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  2.2197  2.0643  1.7668  1.5667  1.5667  1.4791  1.4791  1.2834  1.1253  1.1253
  1.0978  1.0978  0.8850  0.8850  0.5931  0.5931  0.7299  0.7299  0.6344  0.6344
  0.5331  0.5331  0.2310  0.4531  0.4531  0.3293  0.3293  0.4150  0.4150  0.4572
  0.4572  0.3934  0.3934  0.3912  0.3359  0.3359  0.3358

  free energy =  -0.143855318998E+04  energy without entropy=  -0.143845993469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0621
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4346: real time    3.4351
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5650: real time    3.5934

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2045946E-03  (-0.5212023E-03)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5297018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8195
  2.2558  2.0502  1.9188  1.5487  1.5487  1.4401  1.4401  1.3515  1.1224  1.1224
  1.1307  1.1307  0.8779  0.8779  0.5734  0.5734  0.7009  0.7009  0.7195  0.7195
  0.5824  0.5824  0.2348  0.4120  0.4120  0.3355  0.3355  0.4478  0.4478  0.4125
  0.4125  0.4572  0.4572  0.3106  0.3474  0.3474  0.4011  0.4011

  free energy =  -0.143855339458E+04  energy without entropy=  -0.143845999175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1641(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0585
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    2.2462: real time    2.2464
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3152: real time    2.3327

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.6423543E-05  (-0.5846088E-04)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5297018 magnetization 

  free energy =  -0.143855340100E+04  energy without entropy=  -0.143846013631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5547: real time    0.5548
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.85655-17136.47508-17056.09668   -65.67893  -321.07339  -189.90025
  Hartree  2444.39501  2630.26092  2690.49987   -83.41803  -283.27464  -157.25787
  E(xc)   -3987.77781 -3990.02734 -3985.68657    -1.73677     0.79472     0.21664
  Local    2522.85232  2202.63768  2056.49994   155.22427   608.76625   348.22617
  n-local -2663.96273 -2663.96273 -2663.96273     0.00000     0.00000     0.00000
  augment  1410.03645  1410.03645  1410.03645     0.00000     0.00000     0.00000
  Kinetic 10493.37773 10484.08816 10484.22456    -3.01432     1.39116    -4.17537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.56705   -39.07342   -40.11663     1.37622     6.60410    -2.89067
  in kB     -18.87212   -27.75613   -28.49718     0.97761     4.69127    -2.05341
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.45 kB
  Total+kin.    -1.300      -9.005      -9.034       1.527       3.323       1.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.55340100 eV

  energy  without entropy=    -1438.46013631  energy(sigma->0) =    -1438.52231277
 
 d Force =-0.3289542E+00[-0.460E+00,-0.198E+00]  d Energy =-0.3294049E+00 0.451E-03
 d Force = 0.4783836E+01[ 0.271E+01, 0.686E+01]  d Ewald  = 0.4783423E+01 0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.553401  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.154714 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5131: real time    0.5834
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36845.02 KBytes
  max/ min on nodes  :       4634.30       4570.45

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3223: real time   15.5586


--------------------------------------- Iteration   1642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0577
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7510: real time    3.7515
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8798: real time    3.9014

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3219940E+00  (-0.4999649E-02)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5391502 magnetization 

  free energy =  -0.143823140059E+04  energy without entropy=  -0.143815210512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0613
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5397: real time    3.5402
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0609: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6701: real time    3.7007

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8465495E-02  (-0.9433845E-02)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5346643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.2729  2.0683  1.6751  1.6751  1.5618  1.5618  1.2265  1.2265  1.1017  1.1017
  0.9466  0.7534  0.7534  0.7162  0.7162  0.7704  0.6863  0.5258  0.5258  0.4395
  0.4395  0.5350  0.5350  0.2597  0.3435  0.3435  0.4348  0.4348  0.3497  0.3497
  0.3459  0.3459  0.4683  0.4462  0.3925

  free energy =  -0.143823986609E+04  energy without entropy=  -0.143816070064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0854
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4857: real time    3.4860
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6408: real time    3.6653

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3010291E-03  (-0.5450189E-03)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5377018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.2712  2.0385  1.7568  1.7568  1.5604  1.5604  1.1860  1.1860  1.1011  1.1011
  0.9925  0.7973  0.7973  0.8588  0.7206  0.7206  0.5354  0.5354  0.4836  0.4836
  0.5561  0.5561  0.5989  0.5989  0.2591  0.3258  0.3258  0.3694  0.3694  0.3986
  0.3986  0.4468  0.4203  0.4203  0.3387  0.3387

  free energy =  -0.143824016712E+04  energy without entropy=  -0.143816118083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1642(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0594
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2232: real time    2.2235
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2842: real time    2.3104

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3233043E-05  (-0.5981883E-04)
 number of electron     895.9999673 magnetization 
 augmentation part      199.5377018 magnetization 

  free energy =  -0.143824017035E+04  energy without entropy=  -0.143816106459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.29180-17147.41319-17057.71260   -65.75339  -312.26854  -180.27643
  Hartree  2448.32101  2620.94792  2689.88501   -80.46203  -277.41465  -152.62449
  E(xc)   -3988.08201 -3990.33930 -3985.97241    -1.65926     0.86983     0.22063
  Local    2511.83927  2223.29107  2058.82517   151.82298   593.94147   334.69567
  n-local -2664.33263 -2664.33263 -2664.33263     0.00000     0.00000     0.00000
  augment  1410.07813  1410.07813  1410.07813     0.00000     0.00000     0.00000
  Kinetic 10494.42242 10484.96486 10485.34109    -2.69354     1.82665    -5.18123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.67710   -38.43462   -39.51971     1.25476     6.95475    -3.16586
  in kB     -18.23994   -27.30235   -28.07315     0.89133     4.94036    -2.24889
  external pressure =      -24.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -5.94 kB
  Total+kin.    -0.670      -8.563      -8.585       1.579       3.626       1.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.24017035 eV

  energy  without entropy=    -1438.16106459  energy(sigma->0) =    -1438.21380176
 
 d Force =-0.3124908E+00[-0.444E+00,-0.181E+00]  d Energy =-0.3132306E+00 0.740E-03
 d Force = 0.4989158E+01[ 0.293E+01, 0.704E+01]  d Ewald  = 0.4988926E+01 0.233E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0951


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.240170  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.841483 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5174: real time    0.5703
    FEWALD:  cpu time    0.0077: real time    0.0082

 real space projection operators:
  total allocation   :      36833.91 KBytes
  max/ min on nodes  :       4634.44       4572.84

    ORTHCH:  cpu time    0.2478: real time    0.2478
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.3962: real time   15.6268


--------------------------------------- Iteration   1643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0825
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6760: real time    3.6767
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8084: real time    3.8524

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3024679E+00  (-0.5059909E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5486160 magnetization 

  free energy =  -0.143793769923E+04  energy without entropy=  -0.143787458969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0589
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.5704: real time    3.5713
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7045: real time    3.7255

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8715468E-02  (-0.9468587E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5456995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.3092  1.9866  1.7469  1.7469  1.6342  1.6342  1.3224  1.1401  1.1401  1.0429
  1.0429  0.8973  0.8973  0.9136  0.7095  0.7095  0.6439  0.6439  0.5284  0.5284
  0.6098  0.6098  0.2431  0.4238  0.4238  0.3364  0.3364  0.4661  0.4661  0.3906
  0.3906  0.4950  0.3438  0.3438  0.4230  0.4230  0.3834  0.4060

  free energy =  -0.143794641469E+04  energy without entropy=  -0.143788377593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1138
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3877: real time    3.3881
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0611
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5684: real time    3.5982

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3231174E-03  (-0.5333820E-03)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5466140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.3318  2.0337  1.7595  1.7595  1.7801  1.4847  1.4847  1.0860  1.0860  0.9705
  0.9705  0.9834  0.9834  0.9085  0.7598  0.7598  0.6687  0.6687  0.5299  0.5299
  0.6182  0.6182  0.2356  0.4298  0.4298  0.3334  0.3334  0.4829  0.4829  0.4786
  0.4786  0.3916  0.3916  0.3448  0.3448  0.4111  0.4111  0.3946  0.3946

  free energy =  -0.143794673781E+04  energy without entropy=  -0.143788388109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1643(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1217
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.2393: real time    2.2397
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3458: real time    2.3899

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2899809E-04  (-0.5936870E-04)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5466140 magnetization 

  free energy =  -0.143794676681E+04  energy without entropy=  -0.143788414463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5570: real time    0.5581
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.29668-17158.66644-17059.68405   -65.86578  -303.06955  -169.87296
  Hartree  2453.22695  2611.54317  2688.55166   -77.39069  -271.62440  -147.52763
  E(xc)   -3988.37317 -3990.62210 -3986.25686    -1.56547     0.94567     0.22457
  Local    2499.29570  2244.37165  2062.31006   148.28014   578.81775   319.96549
  n-local -2664.63370 -2664.63370 -2664.63370     0.00000     0.00000     0.00000
  augment  1410.14138  1410.14138  1410.14138     0.00000     0.00000     0.00000
  Kinetic 10495.50101 10485.72352 10486.25034    -2.34836     2.28107    -6.18937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.76999   -37.77400   -38.95265     1.10984     7.35054    -3.39990
  in kB     -17.59556   -26.83307   -27.67033     0.78839     5.22152    -2.41515
  external pressure =      -24.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -5.43 kB
  Total+kin.    -0.018      -8.121      -8.150       1.616       3.973       0.841


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94676681 eV

  energy  without entropy=    -1437.88414463  energy(sigma->0) =    -1437.92589275
 
 d Force =-0.2929212E+00[-0.424E+00,-0.161E+00]  d Energy =-0.2934035E+00 0.482E-03
 d Force = 0.5229222E+01[ 0.318E+01, 0.727E+01]  d Ewald  = 0.5229181E+01 0.418E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.946767  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.548079 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5250: real time    0.5759
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4630.78       4575.38

    ORTHCH:  cpu time    0.2546: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3505: real time   15.6278


--------------------------------------- Iteration   1644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0573
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6987: real time    3.6993
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0624
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8311: real time    3.8495

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2808162E+00  (-0.4539957E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5569994 magnetization 

  free energy =  -0.143766592162E+04  energy without entropy=  -0.143762020270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0756
    SETDIJ:  cpu time    0.0246: real time    0.0251
     EDDAV:  cpu time    3.5918: real time    3.5923
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7240: real time    3.7654

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8454366E-02  (-0.9060307E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5555301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.1571  2.0186  1.9000  1.9000  1.8825  1.6259  1.2618  1.1576  1.1576  1.0007
  0.9009  0.8357  0.8357  0.6718  0.6718  0.7060  0.6285  0.6285  0.5519  0.5519
  0.1948  0.4535  0.4535  0.3725  0.3725  0.4525  0.4525  0.3574  0.3574  0.3875
  0.3875  0.4076  0.4076  0.3921  0.3921  0.3680

  free energy =  -0.143767437598E+04  energy without entropy=  -0.143762867435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4072: real time    3.4079
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5450: real time    3.5640

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3479592E-03  (-0.4720106E-03)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5537666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  2.1634  2.0816  1.9441  1.9441  1.8959  1.4822  1.2289  1.2289  1.2607  1.0113
  0.7038  0.7038  0.8199  0.8199  0.8552  0.7238  0.7238  0.7276  0.5621  0.5621
  0.1767  0.4227  0.4227  0.4640  0.4640  0.2998  0.3567  0.3567  0.4001  0.4001
  0.3428  0.4081  0.4081  0.4268  0.4268  0.3882  0.3882

  free energy =  -0.143767472394E+04  energy without entropy=  -0.143762894560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1644(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0729
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1630: real time    2.1635
       DOS:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.2359: real time    2.2646

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2730478E-04  (-0.4759850E-04)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5537666 magnetization 

  free energy =  -0.143767475125E+04  energy without entropy=  -0.143762891061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0631: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.98904-17170.20613-17061.91709   -65.90914  -293.51283  -158.87840
  Hartree  2458.67609  2602.21871  2686.41769   -74.13494  -265.64683  -142.20774
  E(xc)   -3988.65016 -3990.87290 -3986.54513    -1.45678     1.01945     0.23217
  Local    2485.69639  2265.57708  2066.88629   144.44990   563.15000   304.46885
  n-local -2664.81033 -2664.81033 -2664.81033     0.00000     0.00000     0.00000
  augment  1410.21621  1410.21621  1410.21621     0.00000     0.00000     0.00000
  Kinetic 10496.61445 10486.35800 10486.97646    -1.98769     2.72888    -7.19486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.87786   -37.15083   -38.40738     0.96134     7.73867    -3.57998
  in kB     -16.96183   -26.39040   -27.28300     0.68290     5.49723    -2.54307
  external pressure =      -23.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.94 kB
  Total+kin.     0.634      -7.719      -7.725       1.650       4.324       0.552


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.67475125 eV

  energy  without entropy=    -1437.62891061  energy(sigma->0) =    -1437.65947104
 
 d Force =-0.2714663E+00[-0.403E+00,-0.140E+00]  d Energy =-0.2720156E+00 0.549E-03
 d Force = 0.5465188E+01[ 0.342E+01, 0.751E+01]  d Ewald  = 0.5465329E+01-0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.674751  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.276064 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5215: real time    0.7822
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4633.03       4577.06

    ORTHCH:  cpu time    0.2510: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3254: real time   15.8548


--------------------------------------- Iteration   1645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0596
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.7401: real time    3.7405
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8690: real time    3.8924

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2604030E+00  (-0.4946808E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.5630786 magnetization 

  free energy =  -0.143741432095E+04  energy without entropy=  -0.143738351679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0739
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5931: real time    3.5939
       DOS:  cpu time    0.0020: real time    0.0050
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7359: real time    3.7674

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9570474E-02  (-0.1017622E-01)
 number of electron     896.0000116 magnetization 
 augmentation part      199.5613504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.1751  2.0400  2.0083  1.9132  1.9132  1.4371  1.3468  1.2576  1.2576  0.9891
  0.8294  0.8294  0.8863  0.8863  0.8849  0.7451  0.6754  0.6754  0.5704  0.5704
  0.5832  0.4916  0.4916  0.4263  0.4263  0.2264  0.5118  0.3183  0.3183  0.4010
  0.4010  0.3818  0.3818  0.3308  0.4065  0.4065  0.4297  0.3852  0.3852

  free energy =  -0.143742389143E+04  energy without entropy=  -0.143739331332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.0871
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4282: real time    3.4287
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5559: real time    3.6096

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4059812E-03  (-0.5140768E-03)
 number of electron     896.0000116 magnetization 
 augmentation part      199.5607153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.0620  2.0135  2.0135  1.9258  1.7086  1.2765  1.2765  1.1110  0.8234  0.8234
  0.9203  0.9203  0.9455  0.7457  0.7457  0.5489  0.5489  0.6267  0.5475  0.5475
  0.4394  0.4394  0.2362  0.5389  0.3425  0.3425  0.3807  0.3807  0.3351  0.3351
  0.4434  0.4434  0.4301  0.3863  0.3863

  free energy =  -0.143742429741E+04  energy without entropy=  -0.143739381348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1645(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0672: real time    0.0929
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2445: real time    2.2447
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3396: real time    2.3657

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3832803E-04  (-0.5348867E-04)
 number of electron     896.0000116 magnetization 
 augmentation part      199.5607153 magnetization 

  free energy =  -0.143742433574E+04  energy without entropy=  -0.143739390372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5585: real time    0.5586
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0629: real time    0.0629
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.47742-17181.97803-17064.31726   -65.77989  -283.66074  -147.49934
  Hartree  2464.43523  2592.40370  2683.86506   -70.49266  -259.75575  -136.49048
  E(xc)   -3988.90467 -3991.08881 -3986.83833    -1.33352     1.09099     0.24286
  Local    2471.41320  2287.43907  2072.04845   140.02159   547.30041   288.19793
  n-local -2664.94068 -2664.94068 -2664.94068     0.00000     0.00000     0.00000
  augment  1410.30832  1410.30832  1410.30832     0.00000     0.00000     0.00000
  Kinetic 10497.74978 10486.93378 10487.54132    -1.64057     3.13390    -8.16277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.04772   -36.55411   -37.96461     0.77496     8.10881    -3.71180
  in kB     -16.37214   -25.96652   -26.96847     0.55050     5.76016    -2.63671
  external pressure =      -23.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.49 kB
  Total+kin.     1.249      -7.350      -7.366       1.655       4.670       0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.42433574 eV

  energy  without entropy=    -1437.39390372  energy(sigma->0) =    -1437.41419173
 
 d Force =-0.2498092E+00[-0.383E+00,-0.117E+00]  d Energy =-0.2504155E+00 0.606E-03
 d Force = 0.5660472E+01[ 0.360E+01, 0.772E+01]  d Ewald  = 0.5660806E+01-0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.424336  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.025648 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5208: real time    0.5712
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4629.94       4576.08

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4425: real time   15.6806


--------------------------------------- Iteration   1646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0769
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7170: real time    3.7175
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8452: real time    3.8856

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2391050E+00  (-0.4909395E-02)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5698106 magnetization 

  free energy =  -0.143718519245E+04  energy without entropy=  -0.143716696914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5941: real time    3.5946
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7252: real time    3.7568

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9459501E-02  (-0.1010202E-01)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5632356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.1381  2.1023  2.1023  1.8772  1.6859  1.3684  1.3684  1.3600  0.9811  0.9811
  0.8855  0.8855  0.8833  0.7214  0.7214  0.8178  0.5891  0.5891  0.7155  0.5239
  0.5239  0.4554  0.4554  0.5279  0.2856  0.2856  0.3160  0.3160  0.3965  0.3965
  0.4548  0.3493  0.3493  0.4032  0.4032  0.3865  0.3865

  free energy =  -0.143719465195E+04  energy without entropy=  -0.143717649910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4265: real time    3.4307
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5576: real time    3.5893

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3800553E-03  (-0.5323232E-03)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5657915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8114
  2.1653  2.0920  2.0920  1.7627  1.7627  1.5689  1.3477  1.3477  1.0236  1.0236
  1.0563  0.8784  0.8784  0.7175  0.7175  0.7365  0.7365  0.5753  0.5753  0.5433
  0.5433  0.5385  0.5385  0.4044  0.4044  0.2698  0.2698  0.3416  0.3416  0.4482
  0.4482  0.3938  0.3938  0.3526  0.3526  0.4015  0.4015  0.3879

  free energy =  -0.143719503200E+04  energy without entropy=  -0.143717662928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1646(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0926
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2050: real time    2.2054
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2864: real time    2.3256

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1914816E-04  (-0.5677039E-04)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5657915 magnetization 

  free energy =  -0.143719505115E+04  energy without entropy=  -0.143717662202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2016: real time    0.2017
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.85600-17193.90246-17066.79379   -65.37925  -273.60056  -135.95123
  Hartree  2470.83612  2582.40872  2680.40952   -66.55379  -253.80818  -130.73756
  E(xc)   -3989.14750 -3991.28197 -3987.14322    -1.19345     1.16328     0.26291
  Local    2456.21129  2309.50332  2078.21220   134.98127   531.21116   271.72926
  n-local -2665.01602 -2665.01602 -2665.01602     0.00000     0.00000     0.00000
  augment  1410.40377  1410.40377  1410.40377     0.00000     0.00000     0.00000
  Kinetic 10498.86244 10487.43665 10487.96157    -1.34063     3.46365    -9.09688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.33737   -36.07946   -37.59745     0.51415     8.42934    -3.79350
  in kB     -15.86754   -25.62934   -26.70765     0.36523     5.98785    -2.69474
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -4.12 kB
  Total+kin.     1.787      -7.080      -7.056       1.602       4.987       0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.19505115 eV

  energy  without entropy=    -1437.17662202  energy(sigma->0) =    -1437.18890811
 
 d Force =-0.2288431E+00[-0.362E+00,-0.958E-01]  d Energy =-0.2292846E+00 0.441E-03
 d Force = 0.5779042E+01[ 0.370E+01, 0.786E+01]  d Ewald  = 0.5779564E+01-0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.195051  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.796364 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5265: real time    0.5731
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4630.36       4579.59

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3593: real time   15.5983


--------------------------------------- Iteration   1647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0575
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7264: real time    3.7268
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8540: real time    3.8748

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2195322E+00  (-0.5385977E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5744111 magnetization 

  free energy =  -0.143697549983E+04  energy without entropy=  -0.143696468985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5969: real time    3.5975
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7337: real time    3.7602

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9886784E-02  (-0.1051543E-01)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5716833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.1247  1.9950  1.9950  1.9759  1.6431  1.6431  1.1576  1.1576  1.0644  1.0644
  0.8503  0.7731  0.7731  0.5803  0.5803  0.6687  0.6687  0.5974  0.5974  0.3848
  0.3848  0.6098  0.2650  0.2650  0.4807  0.4807  0.4157  0.4157  0.3465  0.3465
  0.3294  0.4294  0.3875  0.3875  0.3733

  free energy =  -0.143698538661E+04  energy without entropy=  -0.143697484950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0719
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3860: real time    3.3864
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5275: real time    3.5525

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4427024E-03  (-0.5771589E-03)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5712545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.1549  2.0211  2.0211  1.8922  1.6570  1.6570  1.1086  1.1086  1.1676  1.1676
  0.9074  0.7396  0.7396  0.7627  0.7627  0.5817  0.5817  0.6015  0.6015  0.3878
  0.3878  0.4837  0.4837  0.2577  0.2577  0.5425  0.5425  0.3879  0.3879  0.4051
  0.4051  0.3376  0.3376  0.3454  0.4056  0.4056

  free energy =  -0.143698582932E+04  energy without entropy=  -0.143697535680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1647(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.2337: real time    2.2342
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2965: real time    2.3230

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4077435E-04  (-0.6166323E-04)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5712545 magnetization 

  free energy =  -0.143698587009E+04  energy without entropy=  -0.143697533591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.19975-17205.87525-17069.26582   -64.61636  -263.44031  -124.45109
  Hartree  2477.77061  2572.67430  2676.72947   -62.27149  -247.80397  -124.92437
  E(xc)   -3989.36680 -3991.44420 -3987.45476    -1.03944     1.23474     0.28806
  Local    2440.40269  2331.35345  2084.70536   129.19231   514.97734   255.20515
  n-local -2665.03127 -2665.03127 -2665.03127     0.00000     0.00000     0.00000
  augment  1410.51083  1410.51083  1410.51083     0.00000     0.00000     0.00000
  Kinetic 10499.90723 10487.91423 10488.26956    -1.10548     3.71187    -9.96179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.63793   -35.52940   -37.16811     0.15953     8.67966    -3.84405
  in kB     -15.37068   -25.23860   -26.40267     0.11332     6.16567    -2.73065
  external pressure =      -22.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.71 kB
  Total+kin.     2.322      -6.768      -6.696       1.476       5.259      -0.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.98587009 eV

  energy  without entropy=    -1436.97533591  energy(sigma->0) =    -1436.98235870
 
 d Force =-0.2087289E+00[-0.343E+00,-0.749E-01]  d Energy =-0.2091811E+00 0.452E-03
 d Force = 0.5787994E+01[ 0.368E+01, 0.790E+01]  d Ewald  = 0.5788676E+01-0.681E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.985870  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.587183 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5221: real time    0.5697
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4627.97       4583.53

    ORTHCH:  cpu time    0.2511: real time    0.2511
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3345: real time   15.5415


--------------------------------------- Iteration   1648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0922
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7217: real time    3.7224
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8492: real time    3.9064

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1990374E+00  (-0.4790183E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.5802724 magnetization 

  free energy =  -0.143678679189E+04  energy without entropy=  -0.143677958553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0865
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5742: real time    3.5747
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7220: real time    3.7579

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8425190E-02  (-0.9044050E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.5782767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2720  1.9673  1.9673  1.8993  1.6442  1.6442  1.2672  1.2672  1.0728  1.0552
  1.0552  0.8800  0.8800  0.7797  0.7797  0.5572  0.5572  0.6036  0.6036  0.5968
  0.5968  0.3879  0.3879  0.2432  0.2432  0.5410  0.5410  0.4872  0.3171  0.3775
  0.3775  0.3887  0.3887  0.3635  0.3635  0.4236  0.4131  0.4131

  free energy =  -0.143679521708E+04  energy without entropy=  -0.143678820826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0605
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3399: real time    3.3403
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4785: real time    3.4976

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3594323E-03  (-0.4684273E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.5772660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.2626  1.9950  1.9633  1.9633  1.6519  1.6519  1.2910  1.2910  1.0879  1.0251
  1.0251  0.9617  0.9617  0.7598  0.7598  0.5726  0.5726  0.6647  0.6647  0.5808
  0.5808  0.2385  0.2385  0.3939  0.3939  0.5653  0.4731  0.4731  0.3166  0.3740
  0.3740  0.4094  0.4094  0.3574  0.3574  0.4518  0.4150  0.4150  0.3938

  free energy =  -0.143679557652E+04  energy without entropy=  -0.143678862915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1648(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0615
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1737: real time    2.1741
       DOS:  cpu time    0.0019: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    2.2367: real time    2.2709

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3052346E-04  (-0.4684005E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.5772660 magnetization 

  free energy =  -0.143679560704E+04  energy without entropy=  -0.143678867589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5540: real time    0.5587
    STRESS:  cpu time    0.2077: real time    0.2078
    FORCOR:  cpu time    0.0630: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.56811-17217.77171-17071.66271   -63.41133  -253.30703  -113.21056
  Hartree  2485.05320  2562.74876  2672.76344   -57.73779  -241.91544  -119.07339
  E(xc)   -3989.56706 -3991.57753 -3987.77367    -0.86784     1.30371     0.31922
  Local    2424.22130  2353.29003  2091.51725   122.73325   498.91275   238.83098
  n-local -2665.06379 -2665.06379 -2665.06379     0.00000     0.00000     0.00000
  augment  1410.63604  1410.63604  1410.63604     0.00000     0.00000     0.00000
  Kinetic 10500.87533 10488.43156 10488.52972    -0.96711     3.87417   -10.75557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.04456   -34.93811   -36.68519    -0.25081     8.86816    -3.88932
  in kB     -14.94918   -24.81857   -26.05963    -0.17817     6.29957    -2.76281
  external pressure =      -21.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.31 kB
  Total+kin.     2.788      -6.440      -6.292       1.300       5.491      -0.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.79560704 eV

  energy  without entropy=    -1436.78867589  energy(sigma->0) =    -1436.79329666
 
 d Force =-0.1897052E+00[-0.324E+00,-0.558E-01]  d Energy =-0.1902630E+00 0.558E-03
 d Force = 0.5661156E+01[ 0.351E+01, 0.781E+01]  d Ewald  = 0.5661973E+01-0.817E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1266


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.795607  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.396920 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5179: real time    0.5697
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4626.14       4585.78

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.2086: real time   15.5602


--------------------------------------- Iteration   1649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0681
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7426: real time    3.7430
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8737: real time    3.9034

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1812941E+00  (-0.5394882E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.5887116 magnetization 

  free energy =  -0.143661428241E+04  energy without entropy=  -0.143660703537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0709
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6176: real time    3.6180
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7626: real time    3.7847

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8990441E-02  (-0.9575678E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.5825465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.2916  2.2916  1.8512  1.5429  1.5429  1.2550  1.2550  1.0441  1.0441  1.0149
  0.9313  0.9313  0.8557  0.7504  0.7504  0.6443  0.6443  0.5264  0.5264  0.4318
  0.4318  0.5086  0.5086  0.3308  0.3308  0.2610  0.5006  0.4323  0.4323  0.2972
  0.3140  0.4202  0.4202  0.4004  0.3730  0.3730

  free energy =  -0.143662327285E+04  energy without entropy=  -0.143661611608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0704
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3405: real time    3.3408
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4816: real time    3.5079

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3330100E-03  (-0.5065967E-03)
 number of electron     896.0000019 magnetization 
 augmentation part      199.5840155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2656  2.2656  1.8321  1.5603  1.5603  1.2536  1.2536  1.0833  1.0075  1.0075
  1.0070  1.0070  0.7837  0.7837  0.6847  0.6847  0.7884  0.5281  0.5281  0.4574
  0.4574  0.2457  0.2457  0.5174  0.5174  0.3479  0.3479  0.4890  0.4034  0.4034
  0.4277  0.4277  0.3239  0.3584  0.3952  0.3952  0.3905

  free energy =  -0.143662360586E+04  energy without entropy=  -0.143661656834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1649(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0596
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2755: real time    2.2758
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3465: real time    2.3633

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3023577E-04  (-0.5972664E-04)
 number of electron     896.0000019 magnetization 
 augmentation part      199.5840155 magnetization 

  free energy =  -0.143662363610E+04  energy without entropy=  -0.143661655946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0359: real time    0.0360
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.00355-17229.45035-17073.92978   -61.69877  -243.34170  -102.42932
  Hartree  2492.34471  2553.54893  2668.64354   -52.94798  -236.14147  -113.50537
  E(xc)   -3989.74862 -3991.68246 -3988.10186    -0.68249     1.37164     0.35777
  Local    2408.10981  2374.25564  2098.46059   115.53168   483.13793   223.12793
  n-local -2665.09921 -2665.09921 -2665.09921     0.00000     0.00000     0.00000
  augment  1410.77943  1410.77943  1410.77943     0.00000     0.00000     0.00000
  Kinetic 10501.74273 10488.97779 10488.78258    -0.93174     3.94605   -11.47880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.50617   -34.30170   -36.09618    -0.72932     8.97245    -3.92779
  in kB     -14.56673   -24.36649   -25.64122    -0.51808     6.37365    -2.79014
  external pressure =      -21.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -2.89 kB
  Total+kin.     3.221      -6.091      -5.807       1.063       5.666      -0.546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62363610 eV

  energy  without entropy=    -1436.61655946  energy(sigma->0) =    -1436.62127722
 
 d Force =-0.1717433E+00[-0.306E+00,-0.375E-01]  d Energy =-0.1719709E+00 0.228E-03
 d Force = 0.5379917E+01[ 0.319E+01, 0.757E+01]  d Ewald  = 0.5380883E+01-0.965E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.623636  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.224949 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5316: real time    0.5845
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4627.69       4588.03

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4372: real time   15.6596


--------------------------------------- Iteration   1650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7530: real time    3.7534
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9045

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1654113E+00  (-0.7067990E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5941387 magnetization 

  free energy =  -0.143645819452E+04  energy without entropy=  -0.143644862980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0609
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5901: real time    3.5906
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7304: real time    3.7493

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1002815E-01  (-0.1077985E-01)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5885659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2864  2.2864  1.8496  1.5834  1.5834  1.3257  1.3257  1.1040  1.1040  0.9436
  0.9436  0.9504  0.9504  0.9221  0.9221  0.7311  0.7311  0.6286  0.6286  0.5281
  0.5281  0.4224  0.4224  0.2234  0.5285  0.5285  0.3030  0.3030  0.3697  0.3697
  0.3300  0.4244  0.4244  0.4431  0.4431  0.3871  0.3871  0.3896  0.3832

  free energy =  -0.143646822267E+04  energy without entropy=  -0.143645881120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0618
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4458: real time    3.4463
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5854: real time    3.6048

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4605312E-03  (-0.5849601E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5888725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.2955  2.2955  1.8163  1.8163  1.2479  1.2479  1.2580  1.2580  1.0588  0.8702
  0.8702  0.8155  0.8155  0.7827  0.7827  0.6288  0.6288  0.6039  0.6039  0.4583
  0.4583  0.5164  0.5164  0.3377  0.3377  0.2683  0.2683  0.3820  0.3820  0.4225
  0.4225  0.4116  0.3530  0.3530  0.3641

  free energy =  -0.143646868320E+04  energy without entropy=  -0.143645939727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1650(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    2.3483: real time    2.3490
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4110: real time    2.4376

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2755842E-04  (-0.7584046E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.5888725 magnetization 

  free energy =  -0.143646871076E+04  energy without entropy=  -0.143645941216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5513: real time    0.5515
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.53290-17240.75656-17076.02611   -59.43069  -233.69806   -92.29103
  Hartree  2500.18687  2544.50466  2663.81583   -47.99456  -230.46701  -108.21717
  E(xc)   -3989.92125 -3991.76724 -3988.45400    -0.48451     1.43316     0.39701
  Local    2391.43652  2394.56602  2105.86733   107.66492   467.77935   208.20904
  n-local -2665.13878 -2665.13878 -2665.13878     0.00000     0.00000     0.00000
  augment  1410.89028  1410.89028  1410.89028     0.00000     0.00000     0.00000
  Kinetic 10502.47209 10489.54503 10489.09299    -1.00280     3.94932   -12.11250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.23865   -33.78807   -35.58395    -1.24764     8.99676    -4.01465
  in kB     -14.37669   -24.00163   -25.27735    -0.88627     6.39092    -2.85184
  external pressure =      -21.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.58 kB
  Total+kin.     3.465      -5.841      -5.371       0.782       5.786      -0.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46871076 eV

  energy  without entropy=    -1436.45941216  energy(sigma->0) =    -1436.46561123
 
 d Force =-0.1548500E+00[-0.289E+00,-0.207E-01]  d Energy =-0.1549253E+00 0.754E-04
 d Force = 0.4930922E+01[ 0.269E+01, 0.717E+01]  d Ewald  = 0.4932003E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.468711  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.070023 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5170: real time    0.5642
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4626.70       4590.56

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5331: real time   15.7209


--------------------------------------- Iteration   1651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0606
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7021: real time    3.7025
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8320: real time    3.8560

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1492338E+00  (-0.6917379E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5980453 magnetization 

  free energy =  -0.143631944935E+04  energy without entropy=  -0.143630725680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0964
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5996: real time    3.6000
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7312: real time    3.7930

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9910512E-02  (-0.1072103E-01)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5933147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.2936  2.2936  1.8443  1.8443  1.3780  1.3780  1.2125  1.2125  1.2283  1.2283
  1.0652  0.9360  0.7954  0.7954  0.6593  0.6593  0.6413  0.6413  0.5426  0.5426
  0.5511  0.5511  0.4239  0.4239  0.5323  0.3650  0.3650  0.2828  0.2668  0.3239
  0.3239  0.4287  0.4287  0.4216  0.3440  0.3661  0.3816

  free energy =  -0.143632935987E+04  energy without entropy=  -0.143631736854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0618
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4265: real time    3.4269
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5662: real time    3.5849

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4031816E-03  (-0.6395333E-03)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5934670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.2991  2.2991  1.9374  1.9374  1.2933  1.2933  1.3662  1.3662  1.2455  1.2455
  0.9730  0.9730  0.8150  0.8150  0.6873  0.6873  0.5908  0.5908  0.5995  0.5995
  0.4192  0.4192  0.5227  0.5227  0.5336  0.3575  0.3575  0.4805  0.4805  0.2748
  0.2844  0.3215  0.3215  0.4208  0.4208  0.3462  0.3656  0.3731

  free energy =  -0.143632976305E+04  energy without entropy=  -0.143631765772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1651(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2947: real time    2.2951
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3665: real time    2.3866

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2967942E-04  (-0.7762167E-04)
 number of electron     895.9999943 magnetization 
 augmentation part      199.5934670 magnetization 

  free energy =  -0.143632979273E+04  energy without entropy=  -0.143631786307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2075: real time    0.2075
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.16934-17251.53005-17077.92527   -56.57907  -224.53618   -82.95845
  Hartree  2508.59681  2535.78970  2658.93035   -42.59143  -225.20368  -103.32919
  E(xc)   -3990.09569 -3991.84081 -3988.83592    -0.27623     1.48802     0.44250
  Local    2374.35020  2414.06545  2113.20113    98.76573   453.29240   194.41748
  n-local -2665.18420 -2665.18420 -2665.18420     0.00000     0.00000     0.00000
  augment  1410.95469  1410.95469  1410.95469     0.00000     0.00000     0.00000
  Kinetic 10503.00156 10490.09317 10489.46027    -1.17351     3.89302   -12.69166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.17744   -33.28352   -35.03043    -1.85451     8.93358    -4.11932
  in kB     -14.33321   -23.64322   -24.88415    -1.31737     6.34604    -2.92619
  external pressure =      -20.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.31 kB
  Total+kin.     3.568      -5.608      -4.901       0.421       5.845      -0.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32979273 eV

  energy  without entropy=    -1436.31786307  energy(sigma->0) =    -1436.32581618
 
 d Force =-0.1384770E+00[-0.272E+00,-0.475E-02]  d Energy =-0.1389180E+00 0.441E-03
 d Force = 0.4308204E+01[ 0.201E+01, 0.660E+01]  d Ewald  = 0.4309404E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.329793  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.931105 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5364: real time    0.7720
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4627.55       4592.25

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4526: real time   15.8895


--------------------------------------- Iteration   1652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0594
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7334: real time    3.7341
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8614: real time    3.8841

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1342892E+00  (-0.7547158E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6027343 magnetization 

  free energy =  -0.143619547383E+04  energy without entropy=  -0.143618248387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0619
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6417: real time    3.6420
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7778: real time    3.7978

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1045695E-01  (-0.1129426E-01)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5975054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.1721  2.1009  2.1009  1.9861  1.3837  1.3837  1.4228  1.0945  1.0945  1.0903
  0.9186  0.8316  0.8316  0.7591  0.7591  0.5699  0.5699  0.6037  0.6037  0.4912
  0.4912  0.3912  0.3912  0.2673  0.2673  0.5099  0.3733  0.3733  0.3042  0.4699
  0.4110  0.4110  0.3919  0.3708  0.3410

  free energy =  -0.143620593077E+04  energy without entropy=  -0.143619279090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0758
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.5112: real time    3.5115
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6383: real time    3.6806

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4848605E-03  (-0.6769441E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5989183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  2.1667  2.1010  2.1010  1.9958  1.4888  1.4134  1.4134  1.1095  1.0891  1.0891
  0.9157  0.8206  0.8206  0.6601  0.6601  0.7702  0.7702  0.6216  0.6216  0.4685
  0.4685  0.4913  0.4913  0.3479  0.3479  0.5086  0.2704  0.2704  0.2956  0.4158
  0.4158  0.4224  0.3885  0.3885  0.3456  0.3787

  free energy =  -0.143620641563E+04  energy without entropy=  -0.143619352751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1652(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0717
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2715: real time    2.2718
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3492: real time    2.3702

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2486741E-04  (-0.8554710E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5989183 magnetization 

  free energy =  -0.143620644050E+04  energy without entropy=  -0.143619337979E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0393: real time    0.0393
    FORNL :  cpu time    0.5650: real time    0.5651
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.91603-17261.61118-17079.61162   -53.13619  -216.02238   -74.57193
  Hartree  2516.66621  2527.86106  2654.36555   -36.98832  -220.21098   -98.95506
  E(xc)   -3990.26479 -3991.88674 -3989.22483    -0.05683     1.53635     0.49150
  Local    2357.76644  2432.10894  2120.03129    89.14690   439.70564   181.99374
  n-local -2665.25471 -2665.25471 -2665.25471     0.00000     0.00000     0.00000
  augment  1411.02757  1411.02757  1411.02757     0.00000     0.00000     0.00000
  Kinetic 10503.44581 10490.66540 10489.96027    -1.42981     3.78806   -13.22439
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.16098   -32.72113   -34.33795    -2.46424     8.79669    -4.26615
  in kB     -14.32151   -23.24372   -24.39224    -1.75050     6.24880    -3.03049
  external pressure =      -20.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.01 kB
  Total+kin.     3.643      -5.342      -4.327       0.037       5.850      -1.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.20644050 eV

  energy  without entropy=    -1436.19337979  energy(sigma->0) =    -1436.20208693
 
 d Force =-0.1228107E+00[-0.257E+00, 0.109E-01]  d Energy =-0.1233522E+00 0.542E-03
 d Force = 0.3513079E+01[ 0.116E+01, 0.586E+01]  d Ewald  = 0.3514417E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.206441  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.807753 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5289: real time    0.6003
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4630.78       4588.03

    ORTHCH:  cpu time    0.2520: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5673: real time   15.8141


--------------------------------------- Iteration   1653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0588
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8057: real time    3.8063
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9325: real time    3.9556

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1202166E+00  (-0.7602339E-02)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6084462 magnetization 

  free energy =  -0.143608619904E+04  energy without entropy=  -0.143607454597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6371: real time    3.6374
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.7932

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1074769E-01  (-0.1156679E-01)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6057838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.1849  2.1849  2.0338  2.0338  1.7107  1.3383  1.3383  1.1642  1.1642  0.9647
  0.9647  0.8526  0.8526  0.8013  0.8013  0.8217  0.5385  0.5385  0.6520  0.6014
  0.6014  0.5059  0.5059  0.2826  0.2826  0.3638  0.3638  0.5109  0.3030  0.3030
  0.3483  0.3483  0.4536  0.4018  0.4018  0.3947  0.3947  0.4141

  free energy =  -0.143609694672E+04  energy without entropy=  -0.143608551534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0626
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3326: real time    3.3330
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4698: real time    3.4906

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4312414E-03  (-0.6436173E-03)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6060108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.2430  2.2430  2.0318  2.0318  1.7087  1.3153  1.3153  1.1453  1.1453  0.9878
  0.9878  0.8767  0.8767  0.8123  0.8123  0.8516  0.7185  0.5305  0.5305  0.5455
  0.5455  0.6122  0.6122  0.2942  0.2942  0.4056  0.4056  0.5027  0.2930  0.2930
  0.3409  0.3409  0.4220  0.4220  0.3467  0.3697  0.3697  0.4183  0.3926

  free energy =  -0.143609737796E+04  energy without entropy=  -0.143608619730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1653(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0605
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3141: real time    2.3144
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3858: real time    2.4032

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4247454E-04  (-0.7535381E-04)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6060108 magnetization 

  free energy =  -0.143609742044E+04  energy without entropy=  -0.143608619027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.77011-17270.84366-17081.07937   -49.11612  -208.32258   -67.24696
  Hartree  2524.89595  2520.81708  2649.71187   -31.58148  -215.38946   -95.22574
  E(xc)   -3990.41709 -3991.90031 -3989.61665     0.17260     1.57681     0.53925
  Local    2341.22534  2448.45408  2126.75100    79.29720   427.05074   171.16299
  n-local -2665.43423 -2665.43423 -2665.43423     0.00000     0.00000     0.00000
  augment  1411.12107  1411.12107  1411.12107     0.00000     0.00000     0.00000
  Kinetic 10503.80748 10491.25525 10490.67248    -1.77914     3.65327   -13.67275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.20306   -32.16219   -33.50530    -3.00694     8.56878    -4.44322
  in kB     -14.35141   -22.84667   -23.80076    -2.13600     6.08691    -3.15628
  external pressure =      -20.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.69 kB
  Total+kin.     3.681      -5.089      -3.649      -0.320       5.788      -1.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09742044 eV

  energy  without entropy=    -1436.08619027  energy(sigma->0) =    -1436.09367705
 
 d Force =-0.1083010E+00[-0.242E+00, 0.255E-01]  d Energy =-0.1090201E+00 0.719E-03
 d Force = 0.2552602E+01[ 0.148E+00, 0.496E+01]  d Ewald  = 0.2554091E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.097420  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.698733 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5286: real time    0.5980
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4630.78       4585.22

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4970: real time   15.7174


--------------------------------------- Iteration   1654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0798
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8085: real time    3.8089
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9355: real time    3.9797

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1078325E+00  (-0.8802074E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6183970 magnetization 

  free energy =  -0.143598954545E+04  energy without entropy=  -0.143598349754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0625
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6298: real time    3.6301
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    3.7864

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1173764E-01  (-0.1252358E-01)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6118641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.2330  2.0507  2.0507  1.7511  1.5109  1.2514  1.1732  1.1732  1.0540  1.0540
  0.9171  0.9171  0.8577  0.6643  0.6643  0.5819  0.5819  0.5965  0.5965  0.5773
  0.5773  0.5499  0.2480  0.4076  0.4076  0.3609  0.3609  0.2980  0.2980  0.2951
  0.4478  0.4478  0.3648  0.3648  0.4145  0.4145

  free energy =  -0.143600128309E+04  energy without entropy=  -0.143599489560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0614
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4982: real time    3.4987
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6356: real time    3.6543

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5469216E-03  (-0.6797256E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6118379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2150  2.0649  2.0649  1.7528  1.5524  1.2242  1.2242  1.1856  1.0227  1.0227
  0.9427  0.9427  0.8871  0.7282  0.7282  0.6491  0.6491  0.6185  0.6185  0.5489
  0.5489  0.4394  0.4394  0.4136  0.4136  0.2677  0.2677  0.4737  0.4737  0.3551
  0.3551  0.2850  0.2941  0.4162  0.4162  0.3690  0.3690

  free energy =  -0.143600183001E+04  energy without entropy=  -0.143599558020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1654(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0599
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3920: real time    2.3926
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4630: real time    2.4804

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5068036E-04  (-0.7552886E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6118379 magnetization 

  free energy =  -0.143600188069E+04  energy without entropy=  -0.143599554887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5597: real time    0.5601
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0399: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.72380-17279.07980-17082.33097   -44.55432  -201.60073   -61.07427
  Hartree  2533.30927  2514.77564  2645.19256   -25.99598  -211.23113   -92.29000
  E(xc)   -3990.57655 -3991.90010 -3990.02872     0.40598     1.61006     0.58957
  Local    2324.71964  2462.90709  2133.17195    68.76507   416.01952   162.20908
  n-local -2665.63183 -2665.63183 -2665.63183     0.00000     0.00000     0.00000
  augment  1411.17144  1411.17144  1411.17144     0.00000     0.00000     0.00000
  Kinetic 10504.04522 10491.81440 10491.57187    -2.17240     3.49001   -14.06444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.31809   -31.57464   -32.51518    -3.55164     8.28773    -4.63006
  in kB     -14.43312   -22.42931   -23.09742    -2.52294     5.88726    -3.28900
  external pressure =      -19.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.34 kB
  Total+kin.     3.671      -4.823      -2.856      -0.702       5.685      -1.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.00188069 eV

  energy  without entropy=    -1435.99554887  energy(sigma->0) =    -1435.99977008
 
 d Force =-0.9481552E-01[-0.229E+00, 0.389E-01]  d Energy =-0.9553975E-01 0.724E-03
 d Force = 0.1439426E+01[-0.102E+01, 0.390E+01]  d Ewald  = 0.1441056E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.001881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.603193 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5225: real time    0.5803
    FEWALD:  cpu time    0.0083: real time    0.0088

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4631.20       4587.75

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7390: real time   15.9619


--------------------------------------- Iteration   1655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1061
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7359: real time    3.7362
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8624: real time    3.9327

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9498971E-01  (-0.7789382E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6216910 magnetization 

  free energy =  -0.143590684030E+04  energy without entropy=  -0.143590722794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0660
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6186: real time    3.6189
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7488: real time    3.7815

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1120060E-01  (-0.1190865E-01)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6189909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.2230  2.0748  2.0748  1.7008  1.5325  1.2470  1.2470  1.2802  1.2802  0.9598
  0.9598  0.9603  0.9603  0.8155  0.8155  0.6935  0.6935  0.4885  0.4885  0.6222
  0.6222  0.5620  0.5620  0.1998  0.3366  0.3366  0.2907  0.2907  0.4726  0.4726
  0.4758  0.4310  0.4310  0.3957  0.3957  0.3341  0.3650  0.3650  0.3853

  free energy =  -0.143591804090E+04  energy without entropy=  -0.143591871122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4212: real time    3.4216
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5581: real time    3.5794

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5152597E-03  (-0.6355459E-03)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6196558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.0831  1.9755  1.9755  1.7844  1.2511  1.2511  1.2927  1.2927  1.0508  0.7375
  0.7375  0.8205  0.8205  0.8639  0.8639  0.1368  0.6277  0.6277  0.5746  0.5746
  0.4243  0.4243  0.2534  0.4839  0.4839  0.3424  0.3424  0.3798  0.3798  0.4479
  0.4247  0.4247  0.3564  0.3564  0.3656

  free energy =  -0.143591855616E+04  energy without entropy=  -0.143591901636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1655(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0577
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3945: real time    2.3947
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4645: real time    2.4802

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6542341E-04  (-0.7574589E-04)
 number of electron     896.0000007 magnetization 
 augmentation part      199.6196558 magnetization 

  free energy =  -0.143591862158E+04  energy without entropy=  -0.143591924138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.77036-17286.18203-17083.37384   -39.50519  -196.01484   -56.11909
  Hartree  2542.19425  2509.43613  2640.92534   -20.57321  -207.60353   -90.12325
  E(xc)   -3990.74186 -3991.88200 -3990.44906     0.64464     1.63588     0.64127
  Local    2307.95008  2475.63921  2139.18328    58.02474   406.62895   155.19532
  n-local -2665.92797 -2665.92797 -2665.92797     0.00000     0.00000     0.00000
  augment  1411.21346  1411.21346  1411.21346     0.00000     0.00000     0.00000
  Kinetic 10504.21845 10492.34466 10492.65892    -2.59866     3.31354   -14.39505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.49543   -30.99001   -31.40135    -4.00768     7.96001    -4.80080
  in kB     -14.55910   -22.01401   -22.30620    -2.84689     5.65446    -3.41028
  external pressure =      -19.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.97 kB
  Total+kin.     3.619      -4.566      -1.972      -1.046       5.543      -1.875


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.91862158 eV

  energy  without entropy=    -1435.91924138  energy(sigma->0) =    -1435.91882818
 
 d Force =-0.8265412E-01[-0.217E+00, 0.515E-01]  d Energy =-0.8325911E-01 0.605E-03
 d Force = 0.1901439E+00[-0.232E+01, 0.270E+01]  d Ewald  = 0.1918843E+00-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.918622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.519934 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5303: real time    0.5891
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4631.62       4584.66

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5840: real time   15.8464


--------------------------------------- Iteration   1656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1088
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7340: real time    3.7344
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8593: real time    3.9329

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8375978E-01  (-0.7250088E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6329367 magnetization 

  free energy =  -0.143583479638E+04  energy without entropy=  -0.143584265252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0643
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6118: real time    3.6122
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7406: real time    3.7702

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1042894E-01  (-0.1118529E-01)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6253120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.0692  1.9995  1.9995  1.6232  1.4858  1.4858  1.2041  1.2041  1.1544  0.7759
  0.7759  0.8512  0.8512  0.8739  0.8739  0.6320  0.6320  0.5817  0.5817  0.1632
  0.5054  0.5054  0.2942  0.2942  0.2522  0.5118  0.5118  0.3985  0.3985  0.4357
  0.4357  0.3699  0.3699  0.3934  0.3934  0.3642  0.4059

  free energy =  -0.143584522532E+04  energy without entropy=  -0.143585301906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0716: real time    0.1003
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.5029: real time    3.5032
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6674: real time    3.6972

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4552122E-03  (-0.6502676E-03)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6273482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.0630  2.0097  2.0097  1.6153  1.4681  1.4681  1.2028  1.2028  1.1902  0.9290
  0.9290  0.8652  0.8652  0.7584  0.7584  0.7221  0.7221  0.1579  0.5773  0.5773
  0.4563  0.4563  0.5191  0.5191  0.5617  0.2841  0.2841  0.2531  0.4978  0.4178
  0.4178  0.3631  0.3631  0.3743  0.3743  0.3628  0.3725  0.4020

  free energy =  -0.143584568053E+04  energy without entropy=  -0.143585353521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1656(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0605
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.3029: real time    2.3031
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3663: real time    2.3926

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5124098E-04  (-0.7078042E-04)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6273482 magnetization 

  free energy =  -0.143584573177E+04  energy without entropy=  -0.143585352144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5598: real time    0.5602
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.90787-17292.02325-17084.22219   -34.04206  -191.71285   -52.42265
  Hartree  2551.38817  2505.54533  2636.58921   -15.38726  -204.64469   -88.67865
  E(xc)   -3990.91528 -3991.85118 -3990.87799     0.88339     1.65435     0.68998
  Local    2291.10251  2485.79987  2145.15463    47.22509   399.16185   150.08968
  n-local -2666.30693 -2666.30693 -2666.30693     0.00000     0.00000     0.00000
  augment  1411.23463  1411.23463  1411.23463     0.00000     0.00000     0.00000
  Kinetic 10504.36017 10492.86297 10493.95158    -3.04310     3.12574   -14.63172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.67608   -30.37003   -30.10854    -4.36394     7.58440    -4.95336
  in kB     -14.68742   -21.57360   -21.38785    -3.09996     5.38764    -3.51866
  external pressure =      -19.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.56 kB
  Total+kin.     3.569      -4.290      -0.959      -1.346       5.359      -2.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.84573177 eV

  energy  without entropy=    -1435.85352144  energy(sigma->0) =    -1435.84832833
 
 d Force =-0.7260263E-01[-0.208E+00, 0.623E-01]  d Energy =-0.7288981E-01 0.287E-03
 d Force =-0.1174548E+01[-0.373E+01, 0.139E+01]  d Ewald  =-0.1172697E+01-0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.845732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.447044 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5250: real time    0.5827
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4632.61       4581.14

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5747: real time   15.8592


--------------------------------------- Iteration   1657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0580
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7294: real time    3.7317
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8578: real time    3.8802

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7665697E-01  (-0.7801271E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6399874 magnetization 

  free energy =  -0.143576902356E+04  energy without entropy=  -0.143578185064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6122: real time    3.6126
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7423: real time    3.7701

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1069194E-01  (-0.1138137E-01)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6356843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2223  1.9622  1.9622  1.7965  1.4658  1.3451  1.3451  1.1829  1.1829  0.8074
  0.8074  0.8415  0.8415  0.8339  0.7232  0.5759  0.5759  0.1416  0.5509  0.5509
  0.4349  0.4349  0.2468  0.2797  0.2797  0.3535  0.3535  0.3990  0.3990  0.4898
  0.4898  0.4129  0.4129  0.3840  0.4140

  free energy =  -0.143577971549E+04  energy without entropy=  -0.143579267766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0819
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.5013: real time    3.5015
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6301: real time    3.6775

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5443355E-03  (-0.6469693E-03)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6360576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.3149  1.9649  1.9649  1.6334  1.4277  1.4277  1.1869  1.1869  1.1296  1.1296
  0.8394  0.8394  0.7853  0.7853  0.7679  0.5856  0.5856  0.7002  0.1521  0.5405
  0.5405  0.4322  0.4322  0.2537  0.2537  0.3618  0.3618  0.2944  0.4981  0.3842
  0.3842  0.4586  0.4042  0.4042  0.4057  0.4057

  free energy =  -0.143578025983E+04  energy without entropy=  -0.143579325691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1657(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3742: real time    2.3745
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4398: real time    2.4629

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4114400E-04  (-0.8329721E-04)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6360576 magnetization 

  free energy =  -0.143578030097E+04  energy without entropy=  -0.143579347940E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5527: real time    0.5530
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.14217-17296.48640-17084.89710   -28.25459  -188.82905   -50.00256
  Hartree  2560.34735  2502.62717  2632.84226   -10.26813  -202.34558   -88.13839
  E(xc)   -3991.10119 -3991.80982 -3991.31271     1.11528     1.66889     0.73743
  Local    2274.71081  2493.70598  2150.35984    36.25127   393.76614   147.13624
  n-local -2666.80556 -2666.80556 -2666.80556     0.00000     0.00000     0.00000
  augment  1411.22512  1411.22512  1411.22512     0.00000     0.00000     0.00000
  Kinetic 10504.53461 10493.39558 10495.45242    -3.48852     2.91007   -14.78174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.86250   -29.77941   -28.76721    -4.64468     7.17047    -5.04902
  in kB     -14.81985   -21.15405   -20.43502    -3.29939     5.09360    -3.58661
  external pressure =      -18.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.14 kB
  Total+kin.     3.517      -4.041       0.090      -1.620       5.139      -2.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.78030097 eV

  energy  without entropy=    -1435.79347940  energy(sigma->0) =    -1435.78469378
 
 d Force =-0.6515212E-01[-0.201E+00, 0.707E-01]  d Energy =-0.6543080E-01 0.279E-03
 d Force =-0.2629784E+01[-0.523E+01,-0.246E-01]  d Ewald  =-0.2627846E+01-0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.780301  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.381614 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5212: real time    0.5945
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4635.98       4578.19

    ORTHCH:  cpu time    0.2640: real time    0.2640
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6022: real time   15.8846


--------------------------------------- Iteration   1658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0600
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7651: real time    3.7655
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8920: real time    3.9154

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7226975E-01  (-0.6891820E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6485894 magnetization 

  free energy =  -0.143570799008E+04  energy without entropy=  -0.143572282464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6185: real time    3.6189
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7477: real time    3.7750

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1053113E-01  (-0.1121270E-01)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6455382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.3278  1.9784  1.9784  1.6642  1.3822  1.3822  1.2925  1.2925  1.1039  1.1039
  1.0069  1.0069  0.7897  0.7897  0.7923  0.7923  0.1365  0.6469  0.6469  0.5413
  0.5413  0.4187  0.4187  0.4599  0.4599  0.2475  0.2851  0.2851  0.3516  0.3516
  0.4662  0.4662  0.3907  0.3907  0.3696  0.4619  0.4175  0.4175

  free energy =  -0.143571852121E+04  energy without entropy=  -0.143573326120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0604
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4492: real time    3.4496
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5786: real time    3.6049

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5137039E-03  (-0.6009553E-03)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6455906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.3125  1.9937  1.9937  1.6663  1.4395  1.4395  1.3565  1.3565  1.1143  1.1143
  1.1121  0.8996  0.7943  0.7943  0.8082  0.8082  0.6321  0.6321  0.4939  0.4939
  0.5261  0.5261  0.2241  0.2241  0.2765  0.2765  0.4450  0.4450  0.5219  0.2807
  0.3581  0.3581  0.3271  0.3811  0.3811  0.4587  0.4587  0.4158  0.4323

  free energy =  -0.143571903492E+04  energy without entropy=  -0.143573382282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1658(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3587: real time    2.3590
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4373: real time    2.4575

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4682014E-04  (-0.6459785E-04)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6455906 magnetization 

  free energy =  -0.143571908174E+04  energy without entropy=  -0.143573376580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5515: real time    0.5517
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.48838-17299.46296-17085.42729   -22.24394  -187.47986   -48.85464
  Hartree  2569.38584  2501.02893  2629.49259    -5.55860  -200.76216   -88.38713
  E(xc)   -3991.30389 -3991.76686 -3991.74589     1.34084     1.68182     0.78675
  Local    2258.47166  2498.88971  2155.09079    25.58983   390.64273   146.26087
  n-local -2667.38985 -2667.38985 -2667.38985     0.00000     0.00000     0.00000
  augment  1411.18828  1411.18828  1411.18828     0.00000     0.00000     0.00000
  Kinetic 10504.78341 10493.96822 10497.10605    -3.93005     2.66187   -14.86749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.98442   -29.17602   -27.31681    -4.80191     6.74440    -5.06163
  in kB     -14.90646   -20.72542   -19.40472    -3.41108     4.79094    -3.59557
  external pressure =      -18.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.31 kB
  Total+kin.     3.513      -3.787       1.217      -1.836       4.900      -2.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.71908174 eV

  energy  without entropy=    -1435.73376580  energy(sigma->0) =    -1435.72397642
 
 d Force =-0.6102299E-01[-0.198E+00, 0.763E-01]  d Energy =-0.6121924E-01 0.196E-03
 d Force =-0.4149026E+01[-0.679E+01,-0.150E+01]  d Ewald  =-0.4147059E+01-0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.719082  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.320394 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5230: real time    0.5824
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4639.92       4575.52

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5944: real time   15.8576


--------------------------------------- Iteration   1659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0591
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7347: real time    3.7350
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8618: real time    3.8838

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7189349E-01  (-0.6621242E-02)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6581306 magnetization 

  free energy =  -0.143564714143E+04  energy without entropy=  -0.143565904257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.0873
    SETDIJ:  cpu time    0.0258: real time    0.0266
     EDDAV:  cpu time    3.6583: real time    3.6586
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8075: real time    3.8405

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1070111E-01  (-0.1139399E-01)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6572731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.3435  1.9319  1.9319  1.7432  1.4085  1.2452  1.2452  1.1209  1.1209  0.9510
  0.9510  0.8335  0.8335  0.8072  0.5715  0.5715  0.6808  0.6808  0.2398  0.2398
  0.5831  0.4951  0.4951  0.3790  0.3790  0.2647  0.2647  0.4673  0.4673  0.3532
  0.3532  0.4784  0.4262  0.4262  0.3656  0.3774

  free energy =  -0.143565784254E+04  energy without entropy=  -0.143567013962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0595
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4523: real time    3.4526
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5893: real time    3.6070

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4505914E-03  (-0.6505461E-03)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6568383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.3236  1.9063  1.9063  1.7725  1.7725  1.2481  1.2481  1.0956  0.9542  0.9542
  0.8676  0.8676  0.8860  0.8860  0.6891  0.6891  0.6702  0.6702  0.4756  0.4756
  0.2482  0.2482  0.5576  0.3974  0.3974  0.2801  0.2801  0.4288  0.4288  0.3482
  0.3482  0.4643  0.4332  0.4332  0.4090  0.4090  0.3494

  free energy =  -0.143565829313E+04  energy without entropy=  -0.143567031912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1659(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0600
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4138: real time    2.4140
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4848: real time    2.5021

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4550882E-04  (-0.7693475E-04)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6568383 magnetization 

  free energy =  -0.143565833864E+04  energy without entropy=  -0.143567047579E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5582: real time    0.5583
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.97703-17300.85102-17085.84983   -16.12135  -187.76000   -48.95634
  Hartree  2578.37800  2501.11693  2626.33979    -1.19155  -200.20430   -89.61235
  E(xc)   -3991.51043 -3991.71419 -3992.16636     1.55235     1.68997     0.83486
  Local    2242.65805  2500.97178  2159.65508    15.26370   390.19528   147.60442
  n-local -2668.11821 -2668.11821 -2668.11821     0.00000     0.00000     0.00000
  augment  1411.15882  1411.15882  1411.15882     0.00000     0.00000     0.00000
  Kinetic 10505.13885 10494.59094 10498.92774    -4.35048     2.37491   -14.88115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.90343   -28.47642   -25.68444    -4.84733     6.29586    -5.01056
  in kB     -14.84892   -20.22846   -18.24515    -3.44334     4.47232    -3.55930
  external pressure =      -17.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.89 kB
  Total+kin.     3.653      -3.467       2.472      -2.002       4.632      -2.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.65833864 eV

  energy  without entropy=    -1435.67047579  energy(sigma->0) =    -1435.66238436
 
 d Force =-0.6098999E-01[-0.200E+00, 0.781E-01]  d Energy =-0.6074309E-01-0.247E-03
 d Force =-0.5702910E+01[-0.838E+01,-0.303E+01]  d Ewald  =-0.5700961E+01-0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1627


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.658339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.259651 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5305: real time    0.6038
    FEWALD:  cpu time    0.0085: real time    0.0088

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4642.31       4575.23

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6888: real time   15.9760


--------------------------------------- Iteration   1660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0575
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7655: real time    3.7659
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8923: real time    3.9134

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7510931E-01  (-0.5854699E-02)
 number of electron     896.0000379 magnetization 
 augmentation part      199.6739836 magnetization 

  free energy =  -0.143558318383E+04  energy without entropy=  -0.143558890528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6582: real time    3.6586
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8149

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1020933E-01  (-0.1091753E-01)
 number of electron     896.0000379 magnetization 
 augmentation part      199.6679784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.3275  1.9219  1.9219  1.6980  1.6980  1.3681  1.3681  1.0376  1.0376  1.0381
  0.8573  0.8573  0.8788  0.8788  0.8371  0.8371  0.5444  0.5444  0.6138  0.6138
  0.4838  0.4838  0.2471  0.2471  0.2962  0.2962  0.3951  0.3951  0.3025  0.4996
  0.4996  0.3791  0.3791  0.4395  0.4395  0.4731  0.4193  0.3844  0.3844

  free energy =  -0.143559339316E+04  energy without entropy=  -0.143559924290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0594
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3820: real time    3.3823
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5107: real time    3.5369

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4238322E-03  (-0.5991029E-03)
 number of electron     896.0000379 magnetization 
 augmentation part      199.6688455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.2664  2.0046  2.0046  1.7249  1.4947  1.2405  1.2405  0.9401  0.9401  0.9236
  0.9236  0.9135  0.9135  0.5619  0.5619  0.6627  0.6058  0.6058  0.2024  0.3118
  0.3118  0.2515  0.5447  0.5447  0.4194  0.4194  0.4327  0.4327  0.3067  0.3866
  0.3866  0.4585  0.4585  0.3789  0.4007

  free energy =  -0.143559381699E+04  energy without entropy=  -0.143559954056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1660(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0608
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.4504: real time    2.4508
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5181: real time    2.5385

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) : 0.1022249E-04  (-0.9848187E-04)
 number of electron     896.0000379 magnetization 
 augmentation part      199.6688455 magnetization 

  free energy =  -0.143559380677E+04  energy without entropy=  -0.143559932836E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5674: real time    0.5675
    STRESS:  cpu time    0.2056: real time    0.2057
    FORCOR:  cpu time    0.0660: real time    0.0661
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17115.65488-17300.55462-17086.21285   -10.00633  -189.73968   -50.26744
  Hartree  2586.98056  2502.49547  2623.82221     2.58760  -200.60194   -91.69771
  E(xc)   -3991.73917 -3991.67344 -3992.58628     1.74610     1.69111     0.88372
  Local    2227.54555  2500.14853  2163.55471     5.62842   392.41300   151.02601
  n-local -2668.95703 -2668.95703 -2668.95703     0.00000     0.00000     0.00000
  augment  1411.09416  1411.09416  1411.09416     0.00000     0.00000     0.00000
  Kinetic 10505.60477 10495.27831 10500.85442    -4.73360     2.04392   -14.86150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.75751   -27.80010   -24.06213    -4.77781     5.80640    -4.91692
  in kB     -14.74527   -19.74803   -17.09273    -3.39395     4.12462    -3.49277
  external pressure =      -17.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.46 kB
  Total+kin.     3.839      -3.164       3.718      -2.118       4.322      -2.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.59380677 eV

  energy  without entropy=    -1435.59932836  energy(sigma->0) =    -1435.59564730
 
 d Force =-0.6524931E-01[-0.206E+00, 0.756E-01]  d Energy =-0.6453188E-01-0.717E-03
 d Force =-0.7257041E+01[-0.996E+01,-0.456E+01]  d Ewald  =-0.7255195E+01-0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.593807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.195119 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5306: real time    0.5838
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4644.70       4579.59

    ORTHCH:  cpu time    0.2646: real time    0.2647
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6827: real time   15.8836


--------------------------------------- Iteration   1661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.7861: real time    3.7864
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9127: real time    3.9376

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8421055E-01  (-0.6170971E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.6840143 magnetization 

  free energy =  -0.143550960644E+04  energy without entropy=  -0.143550652926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0625
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6380: real time    3.6383
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    3.7967

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1050326E-01  (-0.1130029E-01)
 number of electron     896.0000194 magnetization 
 augmentation part      199.6789587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.1688  2.1688  1.8599  1.7369  1.6128  1.1687  1.1687  1.2345  1.2345  0.8367
  0.8367  0.8892  0.8892  0.6285  0.6285  0.6913  0.6484  0.6484  0.1959  0.3423
  0.3423  0.2748  0.2748  0.4788  0.4788  0.4364  0.4364  0.5342  0.5342  0.3860
  0.3860  0.4773  0.4773  0.3889  0.3889  0.4223  0.4223

  free energy =  -0.143552010970E+04  energy without entropy=  -0.143551706645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0916
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5131: real time    3.5135
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6686: real time    3.6994

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4622694E-03  (-0.6451865E-03)
 number of electron     896.0000194 magnetization 
 augmentation part      199.6786370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.1938  2.1938  1.8945  1.7008  1.6078  1.3435  1.3435  1.2373  1.2373  0.9415
  0.9415  0.8341  0.8341  0.7958  0.7958  0.5766  0.5766  0.6868  0.2215  0.2453
  0.5399  0.5399  0.3323  0.3323  0.5538  0.4172  0.4172  0.3004  0.4408  0.4408
  0.3866  0.3866  0.4951  0.4708  0.4708  0.3829  0.4088  0.4088

  free energy =  -0.143552057197E+04  energy without entropy=  -0.143551775282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1661(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0640: real time    0.0950
    SETDIJ:  cpu time    0.0252: real time    0.0264
     EDDAV:  cpu time    2.4978: real time    2.4981
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5887: real time    2.6223

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.1034322E-04  (-0.9711150E-04)
 number of electron     896.0000194 magnetization 
 augmentation part      199.6786370 magnetization 

  free energy =  -0.143552058231E+04  energy without entropy=  -0.143551751797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17108.58742-17298.48336-17086.57741    -4.02470  -193.46040   -52.73474
  Hartree  2595.86157  2505.00884  2621.20999     6.07473  -201.76191   -94.43125
  E(xc)   -3992.01829 -3991.66798 -3993.02694     1.92000     1.68994     0.93621
  Local    2212.39106  2496.43847  2167.44154    -3.51528   397.14822   156.26960
  n-local -2669.83391 -2669.83391 -2669.83391     0.00000     0.00000     0.00000
  augment  1410.90765  1410.90765  1410.90765     0.00000     0.00000     0.00000
  Kinetic 10506.21002 10495.94226 10502.82191    -5.07246     1.65667   -14.79673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.70079   -27.31951   -22.68863    -4.61771     5.27251    -4.75691
  in kB     -14.70498   -19.40664   -16.11706    -3.28023     3.74537    -3.37911
  external pressure =      -16.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.92 kB
  Total+kin.     3.961      -2.999       4.784      -2.201       3.967      -1.985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52058231 eV

  energy  without entropy=    -1435.51751797  energy(sigma->0) =    -1435.51956086
 
 d Force =-0.7376055E-01[-0.216E+00, 0.689E-01]  d Energy =-0.7322446E-01-0.536E-03
 d Force =-0.8775857E+01[-0.115E+02,-0.606E+01]  d Ewald  =-0.8774166E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.520582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.121895 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5292: real time    0.5868
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4647.94       4582.12

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.8746: real time   16.1449


--------------------------------------- Iteration   1662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0600
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7569: real time    3.7573
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9068

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9636892E-01  (-0.5508204E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6884505 magnetization 

  free energy =  -0.143542420305E+04  energy without entropy=  -0.143541288251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0588
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6309: real time    3.6314
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.7850

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1008230E-01  (-0.1096858E-01)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6866274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2460  2.1023  1.9929  1.7379  1.4986  1.4986  1.3551  1.3551  1.0469  1.0469
  0.8099  0.8099  0.8440  0.8440  0.6666  0.6666  0.5769  0.5769  0.5627  0.4792
  0.4792  0.2391  0.2862  0.2862  0.3450  0.3450  0.4030  0.4030  0.4721  0.4244
  0.4244  0.4040  0.4040  0.3620  0.3998

  free energy =  -0.143543428535E+04  energy without entropy=  -0.143542294343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4881: real time    3.4884
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6163: real time    3.6416

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3874738E-03  (-0.6835329E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6874312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2436  2.1245  1.9935  1.7763  1.5505  1.5505  1.3454  1.2773  1.0934  1.0934
  0.8431  0.8431  0.8306  0.8306  0.6475  0.6475  0.6986  0.4873  0.4873  0.5017
  0.5017  0.2599  0.2599  0.3332  0.3332  0.4945  0.4547  0.4547  0.4184  0.4184
  0.3013  0.3978  0.3978  0.4046  0.3742  0.3742

  free energy =  -0.143543467283E+04  energy without entropy=  -0.143542336577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1662(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3500: real time    2.3503
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4140: real time    2.4416

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.7899544E-05  (-0.8315096E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6874312 magnetization 

  free energy =  -0.143543468073E+04  energy without entropy=  -0.143542348781E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5567: real time    0.5568
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.85701-17294.54900-17087.01822     1.69428  -198.93260   -56.29487
  Hartree  2604.41889  2509.06500  2618.97990     8.82738  -204.19563   -97.90178
  E(xc)   -3992.32309 -3991.69487 -3993.47046     2.06849     1.67858     0.99010
  Local    2198.05079  2489.33209  2171.03828   -11.55982   404.92871   163.36618
  n-local -2670.78457 -2670.78457 -2670.78457     0.00000     0.00000     0.00000
  augment  1410.65033  1410.65033  1410.65033     0.00000     0.00000     0.00000
  Kinetic 10506.86126 10496.67788 10504.81120    -5.37063     1.24502   -14.71768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.61488   -26.93462   -21.42501    -4.34030     4.72409    -4.55805
  in kB     -14.64395   -19.13323   -15.21943    -3.08317     3.35580    -3.23785
  external pressure =      -16.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.32 kB
  Total+kin.     4.100      -2.898       5.768      -2.230       3.590      -1.814


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.43468073 eV

  energy  without entropy=    -1435.42348781  energy(sigma->0) =    -1435.43094975
 
 d Force =-0.8602531E-01[-0.230E+00, 0.580E-01]  d Energy =-0.8590158E-01-0.124E-03
 d Force =-0.1022536E+02[-0.130E+02,-0.750E+01]  d Ewald  =-0.1022391E+02-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.434681  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.035993 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5289: real time    0.5980
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36881.58 KBytes
  max/ min on nodes  :       4647.52       4579.45

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6163: real time   15.8707


--------------------------------------- Iteration   1663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0716
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8016: real time    3.8019
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9289: real time    3.9638

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1147188E+00  (-0.6068370E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6976785 magnetization 

  free energy =  -0.143531995399E+04  energy without entropy=  -0.143530274074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0629
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6295: real time    3.6299
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7596: real time    3.7879

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1093229E-01  (-0.1179886E-01)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6981073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.2798  2.1118  1.9806  1.8109  1.5713  1.5713  1.3050  1.3050  1.1235  1.1235
  0.9340  0.9340  0.9163  0.6026  0.6026  0.7900  0.7900  0.6577  0.6577  0.5022
  0.5022  0.5687  0.2482  0.2482  0.4212  0.4212  0.3235  0.3235  0.3701  0.3701
  0.4351  0.4351  0.3427  0.3735  0.3831  0.4079  0.4462  0.4340

  free energy =  -0.143533088628E+04  energy without entropy=  -0.143531411546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5403: real time    3.5405
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6782: real time    3.6957

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4200346E-03  (-0.6970277E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6982618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2779  2.1117  1.9837  1.8513  1.5715  1.5715  1.3376  1.1804  1.1804  1.0535
  1.0535  0.9474  0.9474  0.6538  0.6538  0.7956  0.7956  0.6680  0.6680  0.5122
  0.5122  0.2487  0.2487  0.4225  0.4225  0.3611  0.3611  0.4733  0.4733  0.3388
  0.3388  0.4396  0.4396  0.4293  0.4293  0.3433  0.3902  0.3902  0.3814

  free energy =  -0.143533130631E+04  energy without entropy=  -0.143531429481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1663(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0777
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3390: real time    2.3398
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4202: real time    2.4452

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2504209E-04  (-0.7808564E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6982618 magnetization 

  free energy =  -0.143533133135E+04  energy without entropy=  -0.143531438961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5577
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.56267-17288.66914-17087.62495     7.01687  -206.13670   -60.87537
  Hartree  2612.72850  2514.73878  2617.08056    11.20447  -207.80249  -102.25211
  E(xc)   -3992.62396 -3991.72143 -3993.88203     2.19385     1.65736     1.05042
  Local    2184.66298  2478.87260  2174.63012   -18.76740   415.59369   172.38226
  n-local -2671.81665 -2671.81665 -2671.81665     0.00000     0.00000     0.00000
  augment  1410.43165  1410.43165  1410.43165     0.00000     0.00000     0.00000
  Kinetic 10507.65540 10497.46607 10506.83863    -5.60799     0.82176   -14.61718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.15624   -26.32960   -19.97416    -3.96020     4.13363    -4.31198
  in kB     -14.31815   -18.70345   -14.18881    -2.81316     2.93636    -3.06305
  external pressure =      -15.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.92 kB
  Total+kin.     4.500      -2.631       6.877      -2.214       3.170      -1.597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.33133135 eV

  energy  without entropy=    -1435.31438961  energy(sigma->0) =    -1435.32568411
 
 d Force =-0.1030120E+00[-0.250E+00, 0.441E-01]  d Energy =-0.1033494E+00 0.337E-03
 d Force =-0.1156826E+02[-0.143E+02,-0.885E+01]  d Ewald  =-0.1156714E+02-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.331331  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.932644 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5343: real time    0.5981
    FEWALD:  cpu time    0.0084: real time    0.0101

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4650.61       4580.02

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7218: real time   15.9959


--------------------------------------- Iteration   1664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1116
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8273: real time    3.8276
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9543: real time    4.0290

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1374095E+00  (-0.7562516E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7140851 magnetization 

  free energy =  -0.143519389681E+04  energy without entropy=  -0.143517439417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0653
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5705: real time    3.5708
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6997: real time    3.7311

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1172378E-01  (-0.1238824E-01)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7116637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.1700  2.0249  1.9342  1.9342  1.6287  1.2809  1.1485  1.1485  1.0196  1.0196
  0.8796  0.6793  0.6793  0.7563  0.7563  0.7648  0.5753  0.5753  0.5248  0.5248
  0.5030  0.5030  0.4068  0.4068  0.2771  0.3011  0.3011  0.4459  0.4459  0.4688
  0.3462  0.3462  0.3971  0.3971  0.3583  0.3730

  free energy =  -0.143520562059E+04  energy without entropy=  -0.143518599290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4890: real time    3.4894
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6261: real time    3.6445

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4871441E-03  (-0.7250925E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7113483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.1671  2.0691  1.9993  1.9993  1.4367  1.2604  1.2242  1.2242  1.0346  1.0346
  0.8169  0.8169  0.6890  0.6890  0.8405  0.7759  0.5843  0.5843  0.5687  0.5687
  0.5263  0.5263  0.2666  0.3170  0.3170  0.4241  0.4241  0.4043  0.4043  0.4351
  0.4351  0.3277  0.3277  0.3948  0.3948  0.3624  0.3624

  free energy =  -0.143520610774E+04  energy without entropy=  -0.143518656841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1664(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0602
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5212: real time    2.5214
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5921: real time    2.6088

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2914850E-04  (-0.9124079E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7113483 magnetization 

  free energy =  -0.143520613688E+04  energy without entropy=  -0.143518651708E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17089.82059-17280.77073-17088.50152    11.80950  -215.02094   -66.40036
  Hartree  2620.39260  2521.84890  2615.73385    12.95164  -212.31582  -107.08544
  E(xc)   -3992.92602 -3991.75538 -3994.26625     2.29319     1.63094     1.11715
  Local    2172.64251  2465.07707  2178.01552   -24.73343   428.82663   182.84162
  n-local -2672.89149 -2672.89149 -2672.89149     0.00000     0.00000     0.00000
  augment  1410.22703  1410.22703  1410.22703     0.00000     0.00000     0.00000
  Kinetic 10508.51691 10498.32506 10508.90697    -5.79851     0.41824   -14.50476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.49055   -25.57102   -18.40738    -3.47762     3.53906    -4.03180
  in kB     -13.84527   -18.16458   -13.07583    -2.47035     2.51400    -2.86402
  external pressure =      -15.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.62 kB
  Total+kin.     5.041      -2.243       8.059      -2.152       2.736      -1.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.20613688 eV

  energy  without entropy=    -1435.18651708  energy(sigma->0) =    -1435.19959695
 
 d Force =-0.1251640E+00[-0.275E+00, 0.244E-01]  d Energy =-0.1251945E+00 0.305E-04
 d Force =-0.1276435E+02[-0.155E+02,-0.101E+02]  d Ewald  =-0.1276361E+02-0.738E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.206137  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.807449 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5305: real time    0.6705
    FEWALD:  cpu time    0.0091: real time    0.0093

 real space projection operators:
  total allocation   :      36883.83 KBytes
  max/ min on nodes  :       4650.61       4580.72

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.8204: real time   16.1855


--------------------------------------- Iteration   1665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7546: real time    3.7550
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8820: real time    3.9053

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1612033E+00  (-0.6490285E-02)
 number of electron     896.0000385 magnetization 
 augmentation part      199.7260322 magnetization 

  free energy =  -0.143504490446E+04  energy without entropy=  -0.143502519659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0585
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6342: real time    3.6345
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7876

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1060924E-01  (-0.1136613E-01)
 number of electron     896.0000385 magnetization 
 augmentation part      199.7249386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2267  2.0614  1.9504  1.9504  1.5433  1.3846  1.2109  1.2109  0.9844  0.9844
  1.0155  0.9699  0.9699  0.6768  0.6768  0.7304  0.7304  0.6059  0.6059  0.6816
  0.5413  0.5413  0.4747  0.4747  0.2575  0.2575  0.3368  0.3368  0.4097  0.4097
  0.4405  0.4405  0.4787  0.4424  0.3634  0.3634  0.3526  0.3599  0.3599

  free energy =  -0.143505551370E+04  energy without entropy=  -0.143503571132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0669
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4699: real time    3.4703
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5982: real time    3.6321

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4184201E-03  (-0.6512905E-03)
 number of electron     896.0000385 magnetization 
 augmentation part      199.7246715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.2676  2.0298  2.0298  1.8095  1.8095  1.3118  1.1063  1.1063  0.9869  0.9869
  0.9122  0.9122  0.7883  0.7883  0.6533  0.6533  0.6009  0.6009  0.5794  0.4090
  0.4090  0.2314  0.2455  0.4757  0.4757  0.4120  0.4120  0.4357  0.4205  0.4205
  0.3628  0.3628  0.3671  0.3671  0.3675

  free energy =  -0.143505593212E+04  energy without entropy=  -0.143503628879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1665(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0655
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.4692: real time    2.4695
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5446: real time    2.5631

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4760912E-04  (-0.8010080E-04)
 number of electron     896.0000385 magnetization 
 augmentation part      199.7246715 magnetization 

  free energy =  -0.143505597972E+04  energy without entropy=  -0.143503618879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.75595-17270.79518-17089.76586    15.93930  -225.50162   -72.79078
  Hartree  2627.89763  2530.34989  2614.02617    13.95570  -217.76817  -112.60716
  E(xc)   -3993.22928 -3991.80396 -3994.62712     2.37367     1.58898     1.18081
  Local    2161.51028  2447.80579  2182.11343   -29.18611   444.55284   194.84182
  n-local -2673.95674 -2673.95674 -2673.95674     0.00000     0.00000     0.00000
  augment  1410.02449  1410.02449  1410.02449     0.00000     0.00000     0.00000
  Kinetic 10509.39334 10499.21342 10510.94627    -5.94378     0.05276   -14.36478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.74770   -24.79376   -16.87083    -2.86123     2.92479    -3.74008
  in kB     -13.31758   -17.61245   -11.98433    -2.03250     2.07765    -2.65680
  external pressure =      -14.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.34 kB
  Total+kin.     5.630      -1.824       9.206      -2.017       2.278      -1.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.05597972 eV

  energy  without entropy=    -1435.03618879  energy(sigma->0) =    -1435.04938275
 
 d Force =-0.1504018E+00[-0.301E+00, 0.684E-03]  d Energy =-0.1501572E+00-0.245E-03
 d Force =-0.1377619E+02[-0.165E+02,-0.111E+02]  d Ewald  =-0.1377588E+02-0.309E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.055980  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.657292 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5317: real time    0.5980
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36885.66 KBytes
  max/ min on nodes  :       4653.98       4579.17

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.7331: real time   15.9602


--------------------------------------- Iteration   1666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0582
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7783: real time    3.7786
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9058: real time    3.9271

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1879078E+00  (-0.5910151E-02)
 number of electron     896.0000443 magnetization 
 augmentation part      199.7394285 magnetization 

  free energy =  -0.143486802432E+04  energy without entropy=  -0.143484854989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0575
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8050

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1067202E-01  (-0.1133553E-01)
 number of electron     896.0000443 magnetization 
 augmentation part      199.7406189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2826  2.0515  2.0515  1.8522  1.8522  1.3289  1.1760  1.0899  1.0899  0.8873
  0.8873  0.9551  0.9551  1.0019  0.6823  0.6823  0.6558  0.6558  0.2179  0.5810
  0.4029  0.4029  0.4815  0.4815  0.5241  0.4405  0.4405  0.3044  0.3044  0.4428
  0.4131  0.4131  0.3757  0.3757  0.3506  0.3696  0.3696

  free energy =  -0.143487869634E+04  energy without entropy=  -0.143485941804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0608
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5561: real time    3.5564
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6927: real time    3.7109

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4496592E-03  (-0.6988991E-03)
 number of electron     896.0000443 magnetization 
 augmentation part      199.7377497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2757  2.0871  2.0871  1.8347  1.8347  1.5830  1.0768  1.0768  1.0813  1.0813
  0.9255  0.9255  0.9362  0.9362  0.6591  0.6591  0.7432  0.7432  0.2178  0.5529
  0.5529  0.4147  0.4147  0.5294  0.5091  0.5091  0.4327  0.4327  0.2869  0.4203
  0.4203  0.3660  0.3660  0.3274  0.3755  0.3755  0.3555  0.3555

  free energy =  -0.143487914600E+04  energy without entropy=  -0.143485992592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1666(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.4323: real time    2.4326
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5037: real time    2.5211

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3999504E-04  (-0.9383726E-04)
 number of electron     896.0000443 magnetization 
 augmentation part      199.7377497 magnetization 

  free energy =  -0.143487918599E+04  energy without entropy=  -0.143485989509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.49844-17258.70081-17091.54957    19.27805  -237.46461   -79.96791
  Hartree  2634.21164  2540.48335  2612.21268    14.30986  -224.22449  -118.40426
  E(xc)   -3993.53272 -3991.86793 -3994.97019     2.43233     1.53016     1.24704
  Local    2152.47833  2426.75669  2186.77229   -32.15272   462.72264   207.90985
  n-local -2675.00990 -2675.00990 -2675.00990     0.00000     0.00000     0.00000
  augment  1409.81276  1409.81276  1409.81276     0.00000     0.00000     0.00000
  Kinetic 10510.27473 10500.12770 10512.98531    -6.01818    -0.24865   -14.18668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.89508   -24.02962   -15.37809    -2.15067     2.31505    -3.40197
  in kB     -12.71192   -17.06964   -10.92396    -1.52775     1.64451    -2.41662
  external pressure =      -13.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.07 kB
  Total+kin.     6.289      -1.393      10.306      -1.834       1.815      -0.776


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.87918599 eV

  energy  without entropy=    -1434.85989509  energy(sigma->0) =    -1434.87275569
 
 d Force =-0.1770434E+00[-0.329E+00,-0.246E-01]  d Energy =-0.1767937E+00-0.250E-03
 d Force =-0.1456805E+02[-0.172E+02,-0.119E+02]  d Ewald  =-0.1456821E+02 0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.879186  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.480499 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5339: real time    0.5912
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.50 KBytes
  max/ min on nodes  :       4651.45       4577.77

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.8205: real time   16.0706


--------------------------------------- Iteration   1667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0263
     EDDAV:  cpu time    3.7781: real time    3.7785
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9067: real time    3.9386

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2126023E+00  (-0.4905481E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7535854 magnetization 

  free energy =  -0.143466654367E+04  energy without entropy=  -0.143464569060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0585
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6811: real time    3.6815
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8097: real time    3.8346

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9186147E-02  (-0.9916162E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7503175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2491  2.0004  1.9546  1.9546  1.4954  1.4954  1.2866  1.2866  0.9768  0.9768
  0.9066  0.9066  0.8370  0.8370  0.6327  0.6327  0.5920  0.5920  0.4187  0.4187
  0.2213  0.2213  0.5128  0.5128  0.5062  0.4482  0.4482  0.3113  0.3487  0.3487
  0.3371  0.3882  0.3882  0.4314  0.3920

  free energy =  -0.143467572982E+04  energy without entropy=  -0.143465529512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0608
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5542: real time    3.5545
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6913: real time    3.7100

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4222066E-03  (-0.6016787E-03)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7505782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  2.2381  1.9880  1.9880  2.0175  1.4856  1.4856  1.2936  1.2936  1.0530  1.0530
  0.8959  0.8959  0.7836  0.7836  0.7163  0.6436  0.6436  0.6426  0.5274  0.5274
  0.4276  0.4276  0.2322  0.2322  0.5422  0.4681  0.4681  0.3197  0.3493  0.3493
  0.4015  0.4015  0.4144  0.4144  0.3716  0.3716

  free energy =  -0.143467615203E+04  energy without entropy=  -0.143465537015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1667(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0593
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3291: real time    2.3293
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3911: real time    2.4158

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2830571E-04  (-0.7848194E-04)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7505782 magnetization 

  free energy =  -0.143467618033E+04  energy without entropy=  -0.143465572465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5605: real time    0.5631
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.17963-17244.47167-17093.99013    21.70331  -250.76504   -87.85208
  Hartree  2640.57900  2551.24629  2610.61273    13.82367  -231.69022  -124.67951
  E(xc)   -3993.85618 -3991.97061 -3995.30873     2.47138     1.45961     1.31344
  Local    2144.30981  2403.04816  2191.79044   -33.31750   483.21601   222.10656
  n-local -2675.99945 -2675.99945 -2675.99945     0.00000     0.00000     0.00000
  augment  1409.53990  1409.53990  1409.53990     0.00000     0.00000     0.00000
  Kinetic 10511.10482 10501.00062 10514.93317    -6.01307    -0.51513   -13.99184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.13321   -23.23823   -14.05355    -1.33222     1.70523    -3.10343
  in kB     -12.17072   -16.50747    -9.98306    -0.94636     1.21132    -2.20455
  external pressure =      -12.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.74 kB
  Total+kin.     6.874      -0.915      11.268      -1.587       1.344      -0.500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.67618033 eV

  energy  without entropy=    -1434.65572465  energy(sigma->0) =    -1434.66936177
 
 d Force =-0.2032416E+00[-0.356E+00,-0.503E-01]  d Energy =-0.2030057E+00-0.236E-03
 d Force =-0.1510688E+02[-0.177E+02,-0.125E+02]  d Ewald  =-0.1510750E+02 0.624E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.676180  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.277493 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5369: real time    0.5914
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36880.88 KBytes
  max/ min on nodes  :       4651.59       4577.34

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7538: real time   15.9897


--------------------------------------- Iteration   1668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0582
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7947: real time    3.7950
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9222: real time    3.9430

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2365847E+00  (-0.5241967E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7605783 magnetization 

  free energy =  -0.143443956734E+04  energy without entropy=  -0.143441405405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0590
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6731: real time    3.6734
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0655
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8077: real time    3.8386

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9338603E-02  (-0.1009598E-01)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7609010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.2708  2.0083  2.0083  1.9505  1.5286  1.5286  1.3609  1.2463  1.2463  1.2043
  0.8493  0.8493  0.9120  0.9120  0.5728  0.5728  0.7032  0.7032  0.5931  0.5931
  0.2279  0.2279  0.6019  0.4272  0.4272  0.4582  0.4582  0.4883  0.4883  0.3199
  0.3427  0.3427  0.3956  0.3956  0.3747  0.3747  0.3993  0.3993

  free energy =  -0.143444890594E+04  energy without entropy=  -0.143442364610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0647
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.4680: real time    3.4683
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6053: real time    3.6240

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4022302E-03  (-0.5850787E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7624915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.2603  2.0317  2.0317  1.8891  1.5174  1.5174  1.4469  1.2617  1.2617  1.1830
  0.8495  0.8495  0.9048  0.9048  0.8424  0.6037  0.6037  0.6869  0.2130  0.6077
  0.6077  0.4129  0.4129  0.4293  0.4293  0.5629  0.5092  0.5092  0.3571  0.3571
  0.3205  0.3418  0.3418  0.4491  0.3848  0.3848  0.3839  0.3938  0.3960

  free energy =  -0.143444930817E+04  energy without entropy=  -0.143442366786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1668(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0663
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    2.3223: real time    2.3226
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3899: real time    2.4182

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3360178E-04  (-0.6924679E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7624915 magnetization 

  free energy =  -0.143444934178E+04  energy without entropy=  -0.143442377307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5601: real time    0.5602
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.91781-17228.12241-17097.22732    23.10308  -265.23035   -96.36264
  Hartree  2645.36540  2563.89343  2608.88006    12.80886  -240.04028  -131.44047
  E(xc)   -3994.17415 -3992.08451 -3995.62463     2.48975     1.37128     1.37576
  Local    2138.78923  2375.36679  2197.67155   -32.95502   505.70781   237.40232
  n-local -2676.95674 -2676.95674 -2676.95674     0.00000     0.00000     0.00000
  augment  1409.27461  1409.27461  1409.27461     0.00000     0.00000     0.00000
  Kinetic 10511.93545 10501.81347 10516.87869    -5.90859    -0.72009   -13.74801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.31548   -22.44684   -12.73526    -0.46192     1.08836    -2.77303
  in kB     -11.58984   -15.94530    -9.04660    -0.32813     0.77313    -1.96985
  external pressure =      -12.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      6.43 kB
  Total+kin.     7.491      -0.404      12.204      -1.311       0.861      -0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.44934178 eV

  energy  without entropy=    -1434.42377307  energy(sigma->0) =    -1434.44081887
 
 d Force =-0.2267651E+00[-0.379E+00,-0.741E-01]  d Energy =-0.2268386E+00 0.734E-04
 d Force =-0.1537289E+02[-0.179E+02,-0.128E+02]  d Ewald  =-0.1537394E+02 0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1798


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.449342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.050654 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5458: real time    0.6826
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4649.34       4577.77

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6890: real time   16.0679


--------------------------------------- Iteration   1669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0843
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.7941: real time    3.7947
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9208: real time    3.9690

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2557007E+00  (-0.5426405E-02)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7749244 magnetization 

  free energy =  -0.143419360744E+04  energy without entropy=  -0.143415787038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6752: real time    3.6755
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8032: real time    3.8363

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9649323E-02  (-0.1034555E-01)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7756306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2878  2.0147  2.0147  1.9255  1.4424  1.4424  1.2863  1.2863  1.0237  1.0237
  1.1036  1.0433  0.6917  0.6917  0.6471  0.6471  0.5172  0.5172  0.2267  0.4368
  0.4368  0.5317  0.5317  0.5121  0.5121  0.2954  0.2954  0.3102  0.3713  0.3713
  0.4372  0.4372  0.3689  0.3689  0.3581  0.4153

  free energy =  -0.143420325677E+04  energy without entropy=  -0.143416779529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0646
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4015: real time    3.4017
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5310: real time    3.5609

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4522648E-03  (-0.5963011E-03)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7750276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.2936  2.0424  2.0424  1.9560  1.4546  1.4546  1.3127  1.3127  1.0163  1.0163
  1.0642  1.0122  0.8393  0.8393  0.6129  0.6129  0.1937  0.5140  0.5140  0.4348
  0.4348  0.5355  0.5355  0.5391  0.5391  0.3094  0.3094  0.3038  0.3964  0.3964
  0.3673  0.3673  0.4512  0.4229  0.4229  0.3528  0.3877

  free energy =  -0.143420370903E+04  energy without entropy=  -0.143416843009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1669(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0625
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3089: real time    2.3092
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3714: real time    2.3988

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3818958E-04  (-0.7496982E-04)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7750276 magnetization 

  free energy =  -0.143420374722E+04  energy without entropy=  -0.143416848288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.81490-17209.70419-17101.39338    23.38047  -280.66204  -105.41910
  Hartree  2649.37671  2577.43935  2606.97943    11.28276  -249.35746  -138.36550
  E(xc)   -3994.47446 -3992.20027 -3995.90207     2.49260     1.27152     1.43637
  Local    2135.19366  2344.79228  2204.58821   -30.98053   530.14220   253.39574
  n-local -2677.89828 -2677.89828 -2677.89828     0.00000     0.00000     0.00000
  augment  1409.04738  1409.04738  1409.04738     0.00000     0.00000     0.00000
  Kinetic 10512.78421 10502.58726 10518.81465    -5.72372    -0.89540   -13.48284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.41716   -21.56795   -11.39553     0.45157     0.49883    -2.43532
  in kB     -10.95171   -15.32097    -8.09491     0.32078     0.35434    -1.72995
  external pressure =      -11.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      7.16 kB
  Total+kin.     8.155       0.205      13.130      -1.004       0.393       0.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.20374722 eV

  energy  without entropy=    -1434.16848288  energy(sigma->0) =    -1434.19199244
 
 d Force =-0.2454007E+00[-0.397E+00,-0.938E-01]  d Energy =-0.2455946E+00 0.194E-03
 d Force =-0.1535341E+02[-0.179E+02,-0.128E+02]  d Ewald  =-0.1535483E+02 0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1718


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.203747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.805060 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5338: real time    0.6573
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4644.42       4580.44

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5674: real time   17.7484


--------------------------------------- Iteration   1670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0888
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7805: real time    3.7809
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9065: real time    3.9602

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2669664E+00  (-0.4817878E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7892439 magnetization 

  free energy =  -0.143393674268E+04  energy without entropy=  -0.143388705749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0598
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6373: real time    3.6378
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7665: real time    3.7926

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8960644E-02  (-0.9568548E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7913204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.2894  2.0439  2.0439  2.0164  1.5408  1.5408  1.3265  1.3265  1.0535  1.0535
  1.0752  0.9948  0.9155  0.9155  0.6075  0.6075  0.6102  0.6102  0.6313  0.6313
  0.2126  0.5052  0.5052  0.4474  0.4474  0.3641  0.3641  0.4914  0.4660  0.4660
  0.3794  0.3794  0.4170  0.4170  0.3049  0.3453  0.3453  0.3488  0.3912

  free energy =  -0.143394570332E+04  energy without entropy=  -0.143389611820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4311: real time    3.4314
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5669: real time    3.5925

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4358824E-03  (-0.5567657E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7892963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.2675  2.0969  2.0969  1.9086  1.5768  1.5768  1.3014  1.0129  1.0129  1.0059
  1.0059  0.7778  0.7778  0.7607  0.6217  0.6217  0.5073  0.5073  0.4654  0.4654
  0.2533  0.4751  0.4751  0.4694  0.4694  0.4489  0.4489  0.4219  0.4219  0.3326
  0.3326  0.3942  0.3464  0.3464  0.3517

  free energy =  -0.143394613921E+04  energy without entropy=  -0.143389652596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1670(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2933: real time    2.2936
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3637: real time    2.3832

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4804545E-04  (-0.6972863E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.7892963 magnetization 

  free energy =  -0.143394618725E+04  energy without entropy=  -0.143389672065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5514: real time    0.5517
    STRESS:  cpu time    0.2006: real time    0.2005
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.94592-17189.31203-17106.60687    22.45926  -296.84114  -114.94062
  Hartree  2652.57878  2591.80679  2604.70802     9.05560  -259.35647  -145.64154
  E(xc)   -3994.76268 -3992.32666 -3996.15261     2.47711     1.15774     1.48593
  Local    2133.58338  2311.50292  2212.80839   -27.15843   556.01928   270.18625
  n-local -2678.81595 -2678.81595 -2678.81595     0.00000     0.00000     0.00000
  augment  1408.84873  1408.84873  1408.84873     0.00000     0.00000     0.00000
  Kinetic 10513.61637 10503.25562 10520.71433    -5.42919    -1.05718   -13.19234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.52877   -20.67205   -10.12744     1.40434    -0.07777    -2.10232
  in kB     -10.32063   -14.68456    -7.19411     0.99758    -0.05524    -1.49340
  external pressure =      -10.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      7.88 kB
  Total+kin.     8.803       0.867      13.978      -0.663      -0.069       0.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.94618725 eV

  energy  without entropy=    -1433.89672065  energy(sigma->0) =    -1433.92969839
 
 d Force =-0.2572194E+00[-0.407E+00,-0.107E+00]  d Energy =-0.2575600E+00 0.341E-03
 d Force =-0.1504624E+02[-0.175E+02,-0.126E+02]  d Ewald  =-0.1504789E+02 0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.946187  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.547500 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5287: real time    0.5825
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4642.88       4580.72

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5346: real time   15.8822


--------------------------------------- Iteration   1671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0576
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7632: real time    3.7635
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8892: real time    3.9107

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2700727E+00  (-0.4482247E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.8025207 magnetization 

  free energy =  -0.143367606646E+04  energy without entropy=  -0.143360899799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0653
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6589: real time    3.6592
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8192

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8358381E-02  (-0.9071365E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.8009875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2676  2.0656  2.0656  1.8271  1.8271  1.4490  1.4490  1.0350  1.0350  0.9745
  0.8947  0.8947  0.8874  0.8874  0.5982  0.5982  0.4967  0.4967  0.6474  0.6474
  0.4200  0.4200  0.5165  0.5165  0.2639  0.4688  0.4688  0.4122  0.4122  0.3644
  0.3644  0.3417  0.3417  0.4165  0.4058  0.3240  0.3496

  free energy =  -0.143368442484E+04  energy without entropy=  -0.143361751042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0585
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4414: real time    3.4417
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5784: real time    3.5950

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4119633E-03  (-0.5415138E-03)
 number of electron     895.9999731 magnetization 
 augmentation part      199.8018260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.2925  2.0704  2.0704  1.8171  1.8171  1.6963  1.2169  1.2169  1.1952  0.9809
  0.9809  0.8850  0.8850  0.8237  0.8237  0.5928  0.5928  0.4923  0.4923  0.6318
  0.5365  0.5365  0.4148  0.4148  0.2528  0.4526  0.4526  0.4323  0.4323  0.4238
  0.4238  0.3590  0.3590  0.3490  0.3490  0.3955  0.3460  0.3504

  free energy =  -0.143368483681E+04  energy without entropy=  -0.143361786857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1671(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0612
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2870: real time    2.2872
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3569: real time    2.3762

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4303335E-04  (-0.6651679E-04)
 number of electron     895.9999731 magnetization 
 augmentation part      199.8018260 magnetization 

  free energy =  -0.143368487984E+04  energy without entropy=  -0.143361790015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.35139-17167.08485-17112.96425    20.28687  -313.53167  -124.84283
  Hartree  2654.46381  2607.38467  2601.65868     6.19512  -270.08025  -152.74294
  E(xc)   -3995.04151 -3992.46640 -3996.37229     2.44920     1.03813     1.53522
  Local    2134.38152  2275.12027  2222.76420   -21.54141   583.15817   287.18146
  n-local -2679.67605 -2679.67605 -2679.67605     0.00000     0.00000     0.00000
  augment  1408.66522  1408.66522  1408.66522     0.00000     0.00000     0.00000
  Kinetic 10514.47437 10503.80135 10522.53764    -5.03136    -1.21477   -12.90720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.71551   -19.88726    -9.01833     2.35842    -0.63038    -1.77629
  in kB      -9.74293   -14.12708    -6.40624     1.67532    -0.44779    -1.26180
  external pressure =      -10.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      8.52 kB
  Total+kin.     9.387       1.495      14.683      -0.308      -0.517       0.630


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68487984 eV

  energy  without entropy=    -1433.61790015  energy(sigma->0) =    -1433.66255328
 
 d Force =-0.2609517E+00[-0.409E+00,-0.113E+00]  d Energy =-0.2613074E+00 0.356E-03
 d Force =-0.1446205E+02[-0.169E+02,-0.120E+02]  d Ewald  =-0.1446386E+02 0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0760: real time    0.0953


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.684880  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.286192 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5238: real time    0.5779
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4643.44       4583.53

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5586: real time   15.7560


--------------------------------------- Iteration   1672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0588
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7927: real time    3.7931
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9182: real time    3.9424

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2667298E+00  (-0.5892131E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.8130252 magnetization 

  free energy =  -0.143341810701E+04  energy without entropy=  -0.143333258712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6502: real time    3.6505
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7876: real time    3.8074

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9667016E-02  (-0.1032264E-01)
 number of electron     895.9999785 magnetization 
 augmentation part      199.8116661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8226
  2.2057  2.2057  1.9776  1.9776  1.6679  1.6679  1.4216  1.4216  0.9192  0.9192
  0.8646  0.8646  0.7390  0.5857  0.5857  0.6343  0.6343  0.5989  0.4079  0.4079
  0.5401  0.4775  0.4775  0.4791  0.4791  0.4045  0.4045  0.3512  0.3512  0.3332
  0.3332  0.3017  0.3871  0.3871  0.3776

  free energy =  -0.143342777403E+04  energy without entropy=  -0.143334251953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0618
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4506: real time    3.4510
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5791: real time    3.6073

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4702675E-03  (-0.5918342E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.8126901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8215
  2.2437  2.1871  2.0593  1.9433  1.9433  1.5327  1.4097  1.4097  0.8865  0.8865
  0.9067  0.9067  0.8085  0.6431  0.6431  0.5752  0.5752  0.5638  0.5638  0.5901
  0.4351  0.4351  0.4091  0.4091  0.4993  0.4333  0.4333  0.2879  0.3501  0.3501
  0.3225  0.3749  0.3749  0.3959  0.3959  0.3898

  free energy =  -0.143342824429E+04  energy without entropy=  -0.143334306855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1672(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0594
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3426: real time    2.3428
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4122: real time    2.4304

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4597139E-04  (-0.6636008E-04)
 number of electron     895.9999785 magnetization 
 augmentation part      199.8126901 magnetization 

  free energy =  -0.143342829027E+04  energy without entropy=  -0.143334305911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5534: real time    0.5537
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.03032-17143.20981-17120.53062    16.83657  -330.48554  -135.03667
  Hartree  2655.55734  2623.44919  2598.31368     2.74683  -281.16817  -160.22917
  E(xc)   -3995.30836 -3992.61682 -3996.55537     2.40883     0.91495     1.58212
  Local    2137.07164  2236.62351  2234.05966   -14.18532   610.97275   304.88314
  n-local -2680.47840 -2680.47840 -2680.47840     0.00000     0.00000     0.00000
  augment  1408.49473  1408.49473  1408.49473     0.00000     0.00000     0.00000
  Kinetic 10515.35532 10504.19928 10524.23851    -4.53325    -1.38687   -12.64411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.96952   -19.16978    -8.08930     3.27365    -1.15286    -1.44468
  in kB      -9.21301   -13.61741    -5.74630     2.32547    -0.81894    -1.02624
  external pressure =       -9.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      9.09 kB
  Total+kin.     9.913       2.124      15.230       0.041      -0.943       0.880


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.42829027 eV

  energy  without entropy=    -1433.34305911  energy(sigma->0) =    -1433.39987988
 
 d Force =-0.2561847E+00[-0.402E+00,-0.111E+00]  d Energy =-0.2565896E+00 0.405E-03
 d Force =-0.1362773E+02[-0.160E+02,-0.112E+02]  d Ewald  =-0.1362954E+02 0.180E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.428290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.029603 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5309: real time    0.6291
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4643.02       4577.62

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   15.6337: real time   15.9046


--------------------------------------- Iteration   1673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0579
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.7114: real time    3.7118
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8382: real time    3.8612

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2545524E+00  (-0.6767323E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.8228308 magnetization 

  free energy =  -0.143317369193E+04  energy without entropy=  -0.143307128944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0704
    SETDIJ:  cpu time    0.0254: real time    0.0316
     EDDAV:  cpu time    3.6614: real time    3.6617
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7980: real time    3.8324

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1032773E-01  (-0.1104314E-01)
 number of electron     895.9999752 magnetization 
 augmentation part      199.8216393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8264
  2.2338  2.1740  2.1740  1.8534  1.8534  1.5220  1.5220  1.2298  1.2298  1.1780
  0.8068  0.8068  0.9000  0.9000  0.7333  0.7333  0.5944  0.5944  0.5779  0.4868
  0.4868  0.5184  0.5184  0.4037  0.4037  0.4290  0.4290  0.3347  0.3347  0.2979
  0.3685  0.3685  0.4329  0.4329  0.3545  0.3986  0.3986  0.3880

  free energy =  -0.143318401967E+04  energy without entropy=  -0.143308189658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4479: real time    3.4482
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5854: real time    3.6052

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4940401E-03  (-0.6488216E-03)
 number of electron     895.9999752 magnetization 
 augmentation part      199.8237299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  2.2726  2.2726  2.1825  1.7776  1.7776  1.8131  1.3228  1.3228  1.2338  1.2338
  0.8237  0.8237  0.9150  0.9150  0.7799  0.5977  0.5977  0.6516  0.5070  0.5070
  0.5794  0.5075  0.5075  0.4077  0.4077  0.2883  0.2883  0.4283  0.4283  0.4520
  0.4520  0.3447  0.3447  0.3687  0.3687  0.4239  0.3897  0.3897  0.3838

  free energy =  -0.143318451371E+04  energy without entropy=  -0.143308223344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1673(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0820
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.3410: real time    2.3412
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.4021: real time    2.4495

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4537277E-04  (-0.7495618E-04)
 number of electron     895.9999752 magnetization 
 augmentation part      199.8237299 magnetization 

  free energy =  -0.143318455908E+04  energy without entropy=  -0.143308234790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.93436-17117.91919-17129.32936    12.11152  -347.44842  -145.43064
  Hartree  2655.45409  2640.12418  2594.38939    -1.15164  -292.64300  -167.53428
  E(xc)   -3995.55233 -3992.76639 -3996.68682     2.35709     0.78706     1.62739
  Local    2141.99762  2196.08635  2247.00844    -5.25663   639.22032   322.64406
  n-local -2681.24103 -2681.24103 -2681.24103     0.00000     0.00000     0.00000
  augment  1408.38009  1408.38009  1408.38009     0.00000     0.00000     0.00000
  Kinetic 10516.28819 10504.46504 10525.80030    -3.95120    -1.58091   -12.43152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.23921   -18.50243    -7.31048     4.10915    -1.66495    -1.12499
  in kB      -8.69422   -13.14336    -5.19306     2.91897    -1.18271    -0.79915
  external pressure =       -9.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      9.61 kB
  Total+kin.    10.416       2.766      15.637       0.362      -1.358       1.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.18455908 eV

  energy  without entropy=    -1433.08234790  energy(sigma->0) =    -1433.15048869
 
 d Force =-0.2432317E+00[-0.387E+00,-0.999E-01]  d Energy =-0.2437312E+00 0.499E-03
 d Force =-0.1258629E+02[-0.149E+02,-0.102E+02]  d Ewald  =-0.1258797E+02 0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.184559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.785872 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5299: real time    0.5847
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4643.02       4576.92

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5709: real time   15.8083


--------------------------------------- Iteration   1674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0588
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7777: real time    3.7784
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9028: real time    3.9268

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2344223E+00  (-0.6416216E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8350426 magnetization 

  free energy =  -0.143295009145E+04  energy without entropy=  -0.143283465461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6482: real time    3.6487
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7750: real time    3.8031

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9871655E-02  (-0.1051133E-01)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8311302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2791  2.2791  1.9572  1.9572  1.5635  1.2743  1.2743  1.1959  1.1959  0.9476
  0.9476  0.6857  0.6857  0.7322  0.7322  0.4462  0.4462  0.5564  0.5564  0.6034
  0.4953  0.4953  0.4261  0.4261  0.4348  0.4348  0.3007  0.3126  0.3126  0.3301
  0.3301  0.4025  0.4025  0.4494  0.3692  0.4140

  free energy =  -0.143295996310E+04  energy without entropy=  -0.143284460192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0811
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4946: real time    3.4949
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6261: real time    3.6709

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5005870E-03  (-0.6112504E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8327217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2382  2.2382  1.9299  1.9299  1.6861  1.4181  1.4181  1.1521  1.1521  0.9180
  0.9180  0.6352  0.6352  0.7512  0.7512  0.6806  0.6806  0.5416  0.5416  0.4057
  0.4057  0.4288  0.4288  0.4703  0.4703  0.4886  0.3124  0.3124  0.3233  0.3233
  0.2932  0.4168  0.4168  0.3326  0.4139  0.3818  0.3818

  free energy =  -0.143296046369E+04  energy without entropy=  -0.143284514991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1674(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0921
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.2846: real time    2.2849
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3464: real time    2.4036

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4670408E-04  (-0.6837413E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.8327217 magnetization 

  free energy =  -0.143296051039E+04  energy without entropy=  -0.143284511904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5538: real time    0.5542
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.96557-17091.48555-17139.33721     6.14589  -364.16739  -155.92950
  Hartree  2654.28244  2656.96420  2589.95964    -5.68031  -304.28366  -174.73838
  E(xc)   -3995.77650 -3992.92041 -3996.76828     2.29499     0.65915     1.67452
  Local    2148.91180  2154.14427  2261.46425     5.38184   667.43948   340.45107
  n-local -2681.95993 -2681.95993 -2681.95993     0.00000     0.00000     0.00000
  augment  1408.30186  1408.30186  1408.30186     0.00000     0.00000     0.00000
  Kinetic 10517.26114 10504.58246 10527.16022    -3.28197    -1.78908   -12.27877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.57624   -18.00457    -6.81091     4.86044    -2.14150    -0.82106
  in kB      -8.22327   -12.78969    -4.83819     3.45265    -1.52123    -0.58324
  external pressure =       -8.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.00 kB
  Total+kin.    10.860       3.338      15.813       0.658      -1.741       1.302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.96051039 eV

  energy  without entropy=    -1432.84511904  energy(sigma->0) =    -1432.92204661
 
 d Force =-0.2235771E+00[-0.365E+00,-0.820E-01]  d Energy =-0.2240487E+00 0.472E-03
 d Force =-0.1139294E+02[-0.137E+02,-0.905E+01]  d Ewald  =-0.1139442E+02 0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.2287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.960510  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.561823 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5303: real time    0.6804
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4641.47       4576.50

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5852: real time   16.0870


--------------------------------------- Iteration   1675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0822
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7196: real time    3.7200
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.8924

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2103941E+00  (-0.7509960E-02)
 number of electron     895.9999941 magnetization 
 augmentation part      199.8427544 magnetization 

  free energy =  -0.143275006964E+04  energy without entropy=  -0.143262683559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0721
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6402: real time    3.6406
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7682: real time    3.8063

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1018678E-01  (-0.1082454E-01)
 number of electron     895.9999941 magnetization 
 augmentation part      199.8416300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.2951  2.2951  2.0039  1.7103  1.7103  1.4986  1.4986  1.1250  1.1250  0.9522
  0.9522  0.8790  0.8790  0.7142  0.7142  0.7511  0.7511  0.4265  0.4265  0.5629
  0.5629  0.4388  0.4388  0.4755  0.4755  0.2780  0.3083  0.3083  0.4448  0.4448
  0.3293  0.3293  0.3716  0.3716  0.4363  0.4363  0.3922  0.3922  0.4202

  free energy =  -0.143276025641E+04  energy without entropy=  -0.143263710357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0692
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3713: real time    3.3716
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4994: real time    3.5354

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5051174E-03  (-0.6095152E-03)
 number of electron     895.9999941 magnetization 
 augmentation part      199.8419309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3481  2.1574  1.9021  1.5252  1.5252  1.5680  1.5680  1.0704  1.0704  0.8669
  0.8669  0.8928  0.6779  0.6779  0.7069  0.6608  0.6608  0.5850  0.4825  0.4825
  0.4252  0.4252  0.5354  0.4530  0.4530  0.3035  0.3035  0.4310  0.4045  0.4045
  0.3004  0.3606  0.3606  0.3250  0.3508

  free energy =  -0.143276076153E+04  energy without entropy=  -0.143263774364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1675(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0632
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2777: real time    2.2780
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3395: real time    2.3684

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5797709E-04  (-0.7087922E-04)
 number of electron     895.9999941 magnetization 
 augmentation part      199.8419309 magnetization 

  free energy =  -0.143276081951E+04  energy without entropy=  -0.143263776688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17092.98396-17064.21595-17150.47983    -0.99663  -380.39688  -166.43467
  Hartree  2652.24897  2674.19820  2585.01740   -10.55485  -316.20373  -181.72487
  E(xc)   -3995.97423 -3993.07045 -3996.79313     2.22309     0.53290     1.72240
  Local    2157.47928  2110.88801  2277.39943    17.37244   695.50775   358.10293
  n-local -2682.59991 -2682.59991 -2682.59991     0.00000     0.00000     0.00000
  augment  1408.26926  1408.26926  1408.26926     0.00000     0.00000     0.00000
  Kinetic 10518.25958 10504.54819 10528.30375    -2.53509    -2.01720   -12.18375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.93249   -17.61413    -6.51452     5.50896    -2.57715    -0.51796
  in kB      -7.76598   -12.51234    -4.62764     3.91333    -1.83070    -0.36794
  external pressure =       -8.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.32 kB
  Total+kin.    11.277       3.881      15.814       0.921      -2.084       1.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76081951 eV

  energy  without entropy=    -1432.63776688  energy(sigma->0) =    -1432.71980197
 
 d Force =-0.1994989E+00[-0.340E+00,-0.587E-01]  d Energy =-0.1996909E+00 0.192E-03
 d Force =-0.1010780E+02[-0.125E+02,-0.776E+01]  d Ewald  =-0.1010901E+02 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.760820  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.362132 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5344: real time    0.5918
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4640.48       4576.22

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3947: real time   15.6649


--------------------------------------- Iteration   1676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0575
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.8280: real time    3.8284
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9549: real time    3.9759

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1862079E+00  (-0.9324790E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.8520508 magnetization 

  free energy =  -0.143257455365E+04  energy without entropy=  -0.143245091602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0611
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6517: real time    3.6521
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7804: real time    3.8076

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1180955E-01  (-0.1246373E-01)
 number of electron     896.0000008 magnetization 
 augmentation part      199.8503139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.3242  2.1737  1.9018  1.6043  1.6043  1.5206  1.5206  1.1901  1.1901  0.9254
  0.9254  0.9396  0.9396  0.8100  0.6517  0.6517  0.6654  0.5094  0.5094  0.5610
  0.5610  0.6051  0.4272  0.4272  0.3020  0.3020  0.3138  0.3138  0.3443  0.3443
  0.3803  0.3803  0.4128  0.4128  0.4722  0.4565  0.4381

  free energy =  -0.143258636320E+04  energy without entropy=  -0.143246265761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0601
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4981: real time    3.4984
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6270: real time    3.6530

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5724751E-03  (-0.7239983E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.8498976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.3429  2.1391  1.9010  1.6399  1.6399  1.5207  1.5207  1.2950  1.2950  0.8495
  0.8495  0.9761  0.8792  0.8792  0.6526  0.6526  0.5866  0.5866  0.6310  0.6023
  0.5560  0.5560  0.4262  0.4262  0.4582  0.4582  0.3203  0.3203  0.3092  0.3092
  0.3557  0.3557  0.3512  0.3512  0.4107  0.4107  0.4695  0.4397

  free energy =  -0.143258693567E+04  energy without entropy=  -0.143246336370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1676(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0612
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.3325: real time    2.3328
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3989: real time    2.4210

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5749647E-04  (-0.8557925E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.8498976 magnetization 

  free energy =  -0.143258699317E+04  energy without entropy=  -0.143246336701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5480: real time    0.5483
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0637: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17099.80848-17036.44157-17162.63310    -9.22477  -395.90713  -176.84742
  Hartree  2649.15639  2691.56024  2579.60687   -15.83197  -327.93574  -188.43742
  E(xc)   -3996.14591 -3993.22550 -3996.76080     2.14233     0.41376     1.77349
  Local    2167.77769  2066.86130  2294.67654    30.65773   722.68470   375.40908
  n-local -2683.14676 -2683.14676 -2683.14676     0.00000     0.00000     0.00000
  augment  1408.27764  1408.27764  1408.27764     0.00000     0.00000     0.00000
  Kinetic 10519.21680 10504.40529 10529.20523    -1.72804    -2.27702   -12.14497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.30411   -17.34085    -6.40587     6.01529    -3.02142    -0.24723
  in kB      -7.31961   -12.31821    -4.55046     4.27301    -2.14629    -0.17563
  external pressure =       -8.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.57 kB
  Total+kin.    11.670       4.386      15.652       1.127      -2.419       1.624


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.58699317 eV

  energy  without entropy=    -1432.46336701  energy(sigma->0) =    -1432.54578445
 
 d Force =-0.1736512E+00[-0.314E+00,-0.331E-01]  d Energy =-0.1738263E+00 0.175E-03
 d Force =-0.8795975E+01[-0.112E+02,-0.644E+01]  d Ewald  =-0.8796920E+01 0.945E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.586993  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.188306 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5296: real time    0.5866
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4638.94       4575.80

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6933: real time   15.9072


--------------------------------------- Iteration   1677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0799
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7652: real time    3.7656
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9345

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1614479E+00  (-0.8178439E-02)
 number of electron     895.9999939 magnetization 
 augmentation part      199.8587421 magnetization 

  free energy =  -0.143242548782E+04  energy without entropy=  -0.143230888967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0633: real time    0.1009
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6331: real time    3.6334
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8292

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1162435E-01  (-0.1225131E-01)
 number of electron     895.9999939 magnetization 
 augmentation part      199.8537445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.3128  2.1553  1.7555  1.7555  1.5022  1.3724  1.3724  0.9589  0.9589  1.0593
  0.9776  0.9776  0.7181  0.7181  0.6160  0.6160  0.5547  0.5547  0.2500  0.4853
  0.4853  0.4107  0.4107  0.5438  0.5008  0.5008  0.4463  0.4463  0.2936  0.3403
  0.3403  0.3257  0.3407  0.3746  0.3746

  free energy =  -0.143243711218E+04  energy without entropy=  -0.143232052224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0776
    SETDIJ:  cpu time    0.0253: real time    0.0274
     EDDAV:  cpu time    3.5240: real time    3.5243
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6681: real time    3.6974

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5529727E-03  (-0.6631689E-03)
 number of electron     895.9999939 magnetization 
 augmentation part      199.8551775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.2512  2.2512  1.7623  1.7623  1.5152  1.3517  1.3517  1.1907  1.1907  0.9285
  0.9285  0.9176  0.7360  0.7360  0.5202  0.5202  0.6073  0.6073  0.5682  0.5682
  0.5410  0.4848  0.4848  0.2484  0.4105  0.4105  0.4926  0.4176  0.4176  0.2948
  0.3437  0.3437  0.3288  0.3489  0.3775  0.3775

  free energy =  -0.143243766515E+04  energy without entropy=  -0.143232106529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1677(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0677
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.3268: real time    2.3271
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3868: real time    2.4219

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4767844E-04  (-0.7278903E-04)
 number of electron     895.9999939 magnetization 
 augmentation part      199.8551775 magnetization 

  free energy =  -0.143243771283E+04  energy without entropy=  -0.143232114632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5615: real time    0.5619
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.22711-17008.51204-17175.62232   -18.42536  -410.48818  -187.07101
  Hartree  2645.49659  2708.60226  2573.52249   -21.58195  -339.34431  -194.78827
  E(xc)   -3996.29513 -3993.39291 -3996.68353     2.05600     0.30265     1.82394
  Local    2178.98609  2022.72715  2313.22346    45.21613   748.63190   392.16655
  n-local -2683.55152 -2683.55152 -2683.55152     0.00000     0.00000     0.00000
  augment  1408.28276  1408.28276  1408.28276     0.00000     0.00000     0.00000
  Kinetic 10520.09828 10504.17193 10529.88522    -0.89068    -2.55138   -12.13414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.84152   -17.30385    -6.57492     6.37414    -3.44932    -0.00293
  in kB      -6.99101   -12.29193    -4.67055     4.52792    -2.45025    -0.00208
  external pressure =       -7.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     10.65 kB
  Total+kin.    11.933       4.764      15.264       1.274      -2.722       1.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.43771283 eV

  energy  without entropy=    -1432.32114632  energy(sigma->0) =    -1432.39885733
 
 d Force =-0.1489055E+00[-0.290E+00,-0.743E-02]  d Energy =-0.1492803E+00 0.375E-03
 d Force =-0.7520760E+01[-0.990E+01,-0.514E+01]  d Ewald  =-0.7521474E+01 0.715E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1297


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.437713  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.039025 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5248: real time    0.6326
    FEWALD:  cpu time    0.0088: real time    0.0093

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4636.41       4572.00

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6693: real time   16.0277


--------------------------------------- Iteration   1678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0606
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7362: real time    3.7366
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8621: real time    3.8894

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1380628E+00  (-0.6676033E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8611162 magnetization 

  free energy =  -0.143229960235E+04  energy without entropy=  -0.143219728035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0264
     EDDAV:  cpu time    3.6420: real time    3.6423
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.7999

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9158231E-02  (-0.9827613E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8586319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2583  2.2583  1.7969  1.7969  1.6285  1.4221  1.4221  1.1886  1.1886  1.0870
  0.9794  0.9794  0.7845  0.7845  0.5608  0.5608  0.6192  0.6192  0.5639  0.5639
  0.4841  0.4841  0.2445  0.5585  0.4084  0.4084  0.2879  0.2879  0.4512  0.4512
  0.3382  0.3382  0.4788  0.4644  0.4300  0.3490  0.3791  0.3791

  free energy =  -0.143230876058E+04  energy without entropy=  -0.143220628129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3903: real time    3.3907
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5181: real time    3.5535

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4316635E-03  (-0.5253664E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8595473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2231  2.2231  1.8573  1.8573  1.6309  1.4491  1.4491  1.2136  1.2136  1.0448
  1.0448  1.0820  0.8054  0.8054  0.6132  0.6132  0.2114  0.5868  0.5868  0.4615
  0.4615  0.6111  0.5642  0.5642  0.4055  0.4055  0.4791  0.4791  0.4889  0.4283
  0.4283  0.2906  0.2906  0.3410  0.3410  0.4306  0.3487  0.3836  0.3836

  free energy =  -0.143230919224E+04  energy without entropy=  -0.143220682071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1678(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0857
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2734: real time    2.2737
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3629: real time    2.3864

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2282664E-04  (-0.5893967E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8595473 magnetization 

  free energy =  -0.143230921507E+04  energy without entropy=  -0.143220680973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17115.00782-16980.78541-17189.23216   -28.46709  -423.95640  -197.01244
  Hartree  2641.10870  2725.55992  2567.25279   -27.61906  -350.39702  -200.76695
  E(xc)   -3996.40854 -3993.55576 -3996.55417     1.96371     0.19948     1.86995
  Local    2191.22328  1978.78395  2332.51907    60.71031   773.09150   408.22709
  n-local -2683.88478 -2683.88478 -2683.88478     0.00000     0.00000     0.00000
  augment  1408.32781  1408.32781  1408.32781     0.00000     0.00000     0.00000
  Kinetic 10520.86501 10503.87327 10530.35201    -0.03446    -2.82666   -12.10541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.40782   -17.31248    -6.85091     6.55341    -3.88910     0.21223
  in kB      -6.68292   -12.29806    -4.86660     4.65527    -2.76265     0.15076
  external pressure =       -7.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     10.69 kB
  Total+kin.    12.164       5.143      14.776       1.342      -3.011       1.819


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.30921507 eV

  energy  without entropy=    -1432.20680973  energy(sigma->0) =    -1432.27507996
 
 d Force =-0.1278758E+00[-0.271E+00, 0.150E-01]  d Energy =-0.1284978E+00 0.622E-03
 d Force =-0.6335295E+01[-0.875E+01,-0.392E+01]  d Ewald  =-0.6335812E+01 0.516E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0121

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.309215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.910528 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5260: real time    0.6222
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4633.59       4570.31

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4506: real time   15.7399


--------------------------------------- Iteration   1679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0925
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7402: real time    3.7405
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.8644: real time    3.9243

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1218097E+00  (-0.5958621E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.8686968 magnetization 

  free energy =  -0.143218738253E+04  energy without entropy=  -0.143210487333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0762
    SETDIJ:  cpu time    0.0253: real time    0.0263
     EDDAV:  cpu time    3.6670: real time    3.6673
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8102: real time    3.8386

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7932761E-02  (-0.8578759E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.8639243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.4282  2.0650  1.9506  1.9506  1.4288  1.4288  1.4924  1.0575  1.0575  1.0869
  1.0869  0.8886  0.7388  0.7388  0.7147  0.7147  0.5577  0.5577  0.5777  0.3951
  0.3951  0.4631  0.4631  0.4960  0.2632  0.2986  0.2986  0.3205  0.3205  0.3852
  0.3852  0.4113  0.4113  0.3737  0.4144  0.4144

  free energy =  -0.143219531529E+04  energy without entropy=  -0.143211292747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0633
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4099: real time    3.4102
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5469: real time    3.5679

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3111411E-03  (-0.4736510E-03)
 number of electron     895.9999744 magnetization 
 augmentation part      199.8643188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.4248  2.1356  1.9858  1.9858  1.4289  1.4289  1.3601  1.1687  1.1687  1.0275
  1.0275  0.8867  0.7624  0.7624  0.7113  0.7113  0.5981  0.5981  0.5813  0.3862
  0.3862  0.2665  0.2665  0.4757  0.4757  0.4444  0.4444  0.2904  0.3237  0.3237
  0.4214  0.4214  0.3381  0.3777  0.4092  0.4092  0.4156

  free energy =  -0.143219562643E+04  energy without entropy=  -0.143211320659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1679(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0610
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1810: real time    2.1812
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2517: real time    2.2703

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2267041E-04  (-0.4919429E-04)
 number of electron     895.9999744 magnetization 
 augmentation part      199.8643188 magnetization 

  free energy =  -0.143219564910E+04  energy without entropy=  -0.143211326966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5572: real time    0.5576
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.91173-16953.61928-17203.21207   -39.20681  -436.15772  -206.58596
  Hartree  2636.55066  2741.96203  2560.88683   -33.96032  -360.79976  -206.17990
  E(xc)   -3996.48434 -3993.71497 -3996.37563     1.86993     0.10816     1.90869
  Local    2203.68975  1935.85082  2352.25086    77.03454   795.59431   423.29237
  n-local -2684.13989 -2684.13989 -2684.13989     0.00000     0.00000     0.00000
  augment  1408.42014  1408.42014  1408.42014     0.00000     0.00000     0.00000
  Kinetic 10521.50046 10503.57968 10530.64994     0.81625    -3.09126   -12.02749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.00645   -17.29295    -7.15131     6.55360    -4.34626     0.40770
  in kB      -6.39780   -12.28419    -5.07999     4.65540    -3.08740     0.28961
  external pressure =       -7.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.73 kB
  Total+kin.    12.362       5.569      14.250       1.329      -3.286       1.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.19564910 eV

  energy  without entropy=    -1432.11326966  energy(sigma->0) =    -1432.16818929
 
 d Force =-0.1130765E+00[-0.259E+00, 0.324E-01]  d Energy =-0.1135660E+00 0.489E-03
 d Force =-0.5282271E+01[-0.773E+01,-0.283E+01]  d Ewald  =-0.5282628E+01 0.357E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.195649  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.796962 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5188: real time    0.5796
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4628.11       4573.27

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4116: real time   15.6799


--------------------------------------- Iteration   1680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0700
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7869: real time    3.7872
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9122: real time    3.9480

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1140653E+00  (-0.4421950E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.8721509 magnetization 

  free energy =  -0.143208156111E+04  energy without entropy=  -0.143202295400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0698
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6437: real time    3.6441
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8068

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7434177E-02  (-0.8106957E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.8650233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.4066  2.1249  2.0089  2.0089  1.3647  1.3647  1.3882  1.1466  1.1466  1.1697
  1.1697  0.9749  0.9749  0.8161  0.8161  0.8003  0.6204  0.6204  0.5506  0.5506
  0.5928  0.4076  0.4076  0.2585  0.2809  0.2809  0.4383  0.4383  0.4594  0.4594
  0.3898  0.3898  0.4082  0.4082  0.3383  0.3383  0.3101  0.4145  0.3581

  free energy =  -0.143208899529E+04  energy without entropy=  -0.143203030549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0597
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3785: real time    3.3789
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5147: real time    3.5329

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2393702E-03  (-0.4422931E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.8666635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.3042  2.1275  2.1275  1.6867  1.2598  1.2598  1.2705  1.2705  1.0981  0.9033
  0.9033  0.9458  0.8216  0.8216  0.6564  0.6564  0.5228  0.5228  0.5487  0.4567
  0.4567  0.3607  0.3607  0.4555  0.4555  0.3926  0.3926  0.3182  0.3182  0.3030
  0.3030  0.4350  0.3483  0.3777  0.3777

  free energy =  -0.143208923466E+04  energy without entropy=  -0.143203042797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1680(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1631: real time    2.1634
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2250: real time    2.2521

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1425746E-04  (-0.4648394E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.8666635 magnetization 

  free energy =  -0.143208924891E+04  energy without entropy=  -0.143203049433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.70068-16927.36104-17217.28846   -50.49551  -446.96886  -215.71487
  Hartree  2631.39738  2757.33651  2554.51109   -40.70490  -370.35143  -210.84732
  E(xc)   -3996.53214 -3993.88419 -3996.16466     1.77950     0.02944     1.93644
  Local    2216.53178  1894.61563  2371.96926    94.15381   815.81353   437.03682
  n-local -2684.28303 -2684.28303 -2684.28303     0.00000     0.00000     0.00000
  augment  1408.51874  1408.51874  1408.51874     0.00000     0.00000     0.00000
  Kinetic 10521.94175 10503.34059 10530.76137     1.62868    -3.33010   -11.87390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.75769   -17.34827    -7.60717     6.36158    -4.80741     0.53717
  in kB      -6.22110   -12.32348    -5.40382     4.51900    -3.41498     0.38158
  external pressure =       -7.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.67 kB
  Total+kin.    12.444       5.961      13.597       1.225      -3.535       1.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.08924891 eV

  energy  without entropy=    -1432.03049433  energy(sigma->0) =    -1432.06966405
 
 d Force =-0.1060938E+00[-0.254E+00, 0.419E-01]  d Energy =-0.1064002E+00 0.306E-03
 d Force =-0.4392176E+01[-0.689E+01,-0.190E+01]  d Ewald  =-0.4392469E+01 0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.089249  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.690561 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5307: real time    0.5848
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4627.97       4573.12

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3984: real time   15.6400


--------------------------------------- Iteration   1681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0770
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7374: real time    3.7377
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8640: real time    3.9045

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1152333E+00  (-0.3611980E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.8718477 magnetization 

  free energy =  -0.143197400136E+04  energy without entropy=  -0.143193960400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0611
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6755: real time    3.6758
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8034: real time    3.8303

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7845624E-02  (-0.8500879E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.8692269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.3687  2.1453  2.1453  1.6905  1.2857  1.2857  1.3169  1.3169  1.1490  1.1490
  0.9456  0.9456  0.8004  0.8004  0.6231  0.6231  0.5361  0.5361  0.5489  0.5489
  0.5973  0.4647  0.4647  0.3031  0.3031  0.3832  0.3832  0.3378  0.3378  0.3247
  0.3247  0.4132  0.4132  0.4432  0.4432  0.4717  0.3833

  free energy =  -0.143198184698E+04  energy without entropy=  -0.143194735824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0753
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3756: real time    3.3758
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5208: real time    3.5462

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3086894E-03  (-0.4623110E-03)
 number of electron     895.9999898 magnetization 
 augmentation part      199.8688296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.3726  2.1336  2.1336  1.6745  1.3817  1.3817  1.2532  1.2532  1.2177  1.2177
  0.9575  0.9575  0.8294  0.8294  0.6399  0.6399  0.6705  0.6705  0.4985  0.4985
  0.4939  0.4939  0.2955  0.2955  0.3975  0.3975  0.3381  0.3381  0.3229  0.3229
  0.4060  0.4060  0.4258  0.4258  0.4865  0.3790  0.4459  0.4459

  free energy =  -0.143198215567E+04  energy without entropy=  -0.143194770327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1681(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0617
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.2425: real time    2.2428
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3150: real time    2.3326

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1201889E-04  (-0.5311994E-04)
 number of electron     895.9999898 magnetization 
 augmentation part      199.8688296 magnetization 

  free energy =  -0.143198216769E+04  energy without entropy=  -0.143194762993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1981: real time    0.1980
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.15334-16902.34385-17231.17653   -62.18506  -456.29862  -224.33178
  Hartree  2626.38585  2772.36609  2548.22747   -47.52308  -379.15497  -215.02812
  E(xc)   -3996.54953 -3994.05158 -3995.92802     1.70031    -0.03648     1.94841
  Local    2228.91772  1854.85461  2391.48331   111.62702   833.71302   449.67357
  n-local -2684.37488 -2684.37488 -2684.37488     0.00000     0.00000     0.00000
  augment  1408.61709  1408.61709  1408.61709     0.00000     0.00000     0.00000
  Kinetic 10522.19472 10503.15609 10530.72882     2.35647    -3.53956   -11.62316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.59384   -17.40792    -8.05421     5.97565    -5.31662     0.63891
  in kB      -6.10471   -12.36586    -5.72137     4.24485    -3.77671     0.45386
  external pressure =       -8.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.59 kB
  Total+kin.    12.462       6.359      12.939       1.024      -3.787       1.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.98216769 eV

  energy  without entropy=    -1431.94762993  energy(sigma->0) =    -1431.97065510
 
 d Force =-0.1070032E+00[-0.257E+00, 0.435E-01]  d Energy =-0.1070812E+00 0.780E-04
 d Force =-0.3676088E+01[-0.621E+01,-0.114E+01]  d Ewald  =-0.3676336E+01 0.248E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.982168  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.583480 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5269: real time    0.6853
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4630.92       4575.80

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4360: real time   15.8134


--------------------------------------- Iteration   1682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0594
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7104: real time    3.7107
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8357: real time    3.8591

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1242476E+00  (-0.3302191E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.8742632 magnetization 

  free energy =  -0.143185790809E+04  energy without entropy=  -0.143184539209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0652
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6958: real time    3.6961
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8541

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8248367E-02  (-0.8839125E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.8698042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.1746  2.1746  1.8232  1.8232  1.4190  1.4190  1.2435  1.2435  0.9854  0.9854
  0.9600  0.8080  0.8080  0.7168  0.7168  0.5997  0.5997  0.5379  0.5379  0.4201
  0.4201  0.5031  0.3654  0.3654  0.4652  0.4098  0.4098  0.3144  0.3144  0.2972
  0.3157  0.3287  0.3741  0.3741  0.4007

  free energy =  -0.143186615646E+04  energy without entropy=  -0.143185352074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0594
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3539: real time    3.3542
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4902: real time    3.5075

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3351274E-03  (-0.4243725E-03)
 number of electron     896.0000037 magnetization 
 augmentation part      199.8705793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1989  2.1989  1.8307  1.8307  1.4311  1.4311  1.2578  1.2578  1.0187  1.0187
  0.9570  0.8194  0.8194  0.6919  0.6919  0.6450  0.6450  0.5308  0.5308  0.4777
  0.4777  0.3809  0.3809  0.5058  0.4215  0.4215  0.4571  0.3575  0.3575  0.3090
  0.3090  0.3143  0.3143  0.3998  0.3998  0.3604

  free energy =  -0.143186649159E+04  energy without entropy=  -0.143185403767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1682(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0601
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1904: real time    2.1906
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2596: real time    2.2782

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1261530E-04  (-0.4647105E-04)
 number of electron     896.0000037 magnetization 
 augmentation part      199.8705793 magnetization 

  free energy =  -0.143186650420E+04  energy without entropy=  -0.143185401460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5499: real time    0.5502
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.07027-16878.87630-17244.59399   -74.13425  -464.08873  -232.38152
  Hartree  2621.27548  2786.47737  2542.04158   -54.57524  -387.02697  -218.70978
  E(xc)   -3996.54218 -3994.21792 -3995.67214     1.63529    -0.08987     1.94152
  Local    2240.82395  1817.37837  2410.44722   129.50840   849.04787   461.11705
  n-local -2684.44952 -2684.44952 -2684.44952     0.00000     0.00000     0.00000
  augment  1408.69266  1408.69266  1408.69266     0.00000     0.00000     0.00000
  Kinetic 10522.33580 10503.13478 10530.63294     2.98832    -3.69775   -11.26357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.56556   -17.49203    -8.53272     5.42252    -5.85545     0.70369
  in kB      -6.08462   -12.42561    -6.06128     3.85193    -4.15947     0.49987
  external pressure =       -8.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.46 kB
  Total+kin.    12.382       6.742      12.252       0.743      -4.031       1.876


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.86650420 eV

  energy  without entropy=    -1431.85401460  energy(sigma->0) =    -1431.86234100
 
 d Force =-0.1154793E+00[-0.268E+00, 0.372E-01]  d Energy =-0.1156635E+00 0.184E-03
 d Force =-0.3132871E+01[-0.571E+01,-0.555E+00]  d Ewald  =-0.3133115E+01 0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.866504  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.467817 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5261: real time    0.5900
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4630.92       4577.20

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.3707: real time   15.6136


--------------------------------------- Iteration   1683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0589
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7381: real time    3.7385
       DOS:  cpu time    0.0019: real time    0.0042
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8632: real time    3.8875

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1390218E+00  (-0.3192337E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.8769953 magnetization 

  free energy =  -0.143172746980E+04  energy without entropy=  -0.143173235474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0672
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6627: real time    3.6633
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8012: real time    3.8248

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7937537E-02  (-0.8603295E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.8693870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1507  2.1507  1.9301  1.9301  1.4245  1.4245  1.2702  1.2702  1.1687  1.0226
  1.0226  0.8543  0.8543  0.6026  0.6026  0.6840  0.6840  0.7011  0.7011  0.5418
  0.5418  0.4245  0.4245  0.3832  0.3832  0.3101  0.3101  0.3684  0.3684  0.4831
  0.4483  0.4483  0.3007  0.3267  0.3614  0.4014  0.4014  0.3802

  free energy =  -0.143173540733E+04  energy without entropy=  -0.143174011538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0720
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3864: real time    3.3950
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5129: real time    3.5626

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2981699E-03  (-0.4359780E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.8715518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.1544  2.1544  1.9162  1.9162  1.4263  1.4263  1.3189  1.3189  1.1258  1.0333
  1.0333  0.7626  0.7626  0.8510  0.8510  0.7450  0.7450  0.5864  0.5864  0.5556
  0.5556  0.4271  0.4271  0.5058  0.5058  0.3671  0.3671  0.3080  0.3080  0.3673
  0.3673  0.2979  0.3113  0.4047  0.4047  0.4178  0.4178  0.3850  0.3601

  free energy =  -0.143173570550E+04  energy without entropy=  -0.143174036779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1683(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.1065
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2015: real time    2.2017
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2789: real time    2.3338

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1219258E-04  (-0.4487738E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.8715518 magnetization 

  free energy =  -0.143173571770E+04  energy without entropy=  -0.143174050128E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.28281-16857.24060-17257.26875   -86.20923  -470.31337  -239.82063
  Hartree  2616.60134  2799.55249  2536.53688   -61.81218  -393.96901  -221.58936
  E(xc)   -3996.51372 -3994.38447 -3995.40234     1.58929    -0.13123     1.91715
  Local    2251.71036  1782.74699  2428.19967   147.63117   861.76341   470.99657
  n-local -2684.49557 -2684.49557 -2684.49557     0.00000     0.00000     0.00000
  augment  1408.77030  1408.77030  1408.77030     0.00000     0.00000     0.00000
  Kinetic 10522.32895 10503.24987 10530.41565     3.48413    -3.79254   -10.82612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.51264   -17.43247    -8.87564     4.68319    -6.44274     0.67762
  in kB      -6.04703   -12.38330    -6.30488     3.32674    -4.57666     0.48135
  external pressure =       -8.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.40 kB
  Total+kin.    12.322       7.222      11.661       0.364      -4.280       1.794


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.73571770 eV

  energy  without entropy=    -1431.74050128  energy(sigma->0) =    -1431.73731222
 
 d Force =-0.1303351E+00[-0.285E+00, 0.239E-01]  d Energy =-0.1307865E+00 0.451E-03
 d Force =-0.2747801E+01[-0.536E+01,-0.136E+00]  d Ewald  =-0.2748073E+01 0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.735718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.337030 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5249: real time    0.6075
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4627.27       4573.55

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4013: real time   15.7333


--------------------------------------- Iteration   1684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0595
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6948: real time    3.6952
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8190: real time    3.8428

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1599959E+00  (-0.3810901E-02)
 number of electron     896.0000252 magnetization 
 augmentation part      199.8756031 magnetization 

  free energy =  -0.143157570956E+04  energy without entropy=  -0.143159152917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6260: real time    3.6263
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.7813

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8871742E-02  (-0.9478469E-02)
 number of electron     896.0000252 magnetization 
 augmentation part      199.8718691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.1411  2.1411  1.9616  1.9616  1.4205  1.3525  1.3525  1.1618  1.1618  0.9824
  0.9824  0.9415  0.7273  0.7273  0.5732  0.5732  0.6521  0.5305  0.5305  0.4851
  0.4851  0.4240  0.4240  0.5325  0.3599  0.3599  0.2939  0.3187  0.3187  0.3346
  0.3346  0.4096  0.4096  0.4616  0.4280  0.3841

  free energy =  -0.143158458130E+04  energy without entropy=  -0.143160046685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0614
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4040: real time    3.4043
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5365: real time    3.5605

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3492868E-03  (-0.5071957E-03)
 number of electron     896.0000252 magnetization 
 augmentation part      199.8710723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2209  2.2209  2.0292  1.8110  1.4331  1.4331  1.3448  1.1937  1.1937  0.9837
  0.9837  0.8871  0.7257  0.7257  0.5864  0.5864  0.6791  0.5432  0.5432  0.4908
  0.4908  0.5507  0.5507  0.3924  0.3924  0.4281  0.4281  0.3622  0.3622  0.2941
  0.2941  0.4360  0.3346  0.3346  0.3620  0.3620  0.3816

  free energy =  -0.143158493059E+04  energy without entropy=  -0.143160066927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1684(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0740
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2440: real time    2.2443
       DOS:  cpu time    0.0020: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3049: real time    2.3472

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2714655E-04  (-0.5266064E-04)
 number of electron     896.0000252 magnetization 
 augmentation part      199.8710723 magnetization 

  free energy =  -0.143158495774E+04  energy without entropy=  -0.143160071864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5579
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.65605-16837.68666-17268.95351   -98.29266  -474.97726  -246.61797
  Hartree  2612.22796  2811.20536  2531.74804   -69.13081  -399.77295  -223.65112
  E(xc)   -3996.47289 -3994.55157 -3995.12514     1.56722    -0.15852     1.87090
  Local    2261.50037  1751.58198  2444.36925   165.79859   871.71762   479.27503
  n-local -2684.54325 -2684.54325 -2684.54325     0.00000     0.00000     0.00000
  augment  1408.83366  1408.83366  1408.83366     0.00000     0.00000     0.00000
  Kinetic 10522.23178 10503.53289 10530.09710     3.82750    -3.81724   -10.32478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.50991   -17.25907    -9.20532     3.76984    -7.00835     0.55206
  in kB      -6.04508   -12.26012    -6.53908     2.67794    -4.97844     0.39216
  external pressure =       -8.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     10.36 kB
  Total+kin.    12.230       7.769      11.083      -0.110      -4.487       1.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.58495774 eV

  energy  without entropy=    -1431.60071864  energy(sigma->0) =    -1431.59021137
 
 d Force =-0.1503055E+00[-0.306E+00, 0.539E-02]  d Energy =-0.1507600E+00 0.454E-03
 d Force =-0.2496053E+01[-0.514E+01, 0.143E+00]  d Ewald  =-0.2496334E+01 0.281E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.584958  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.186270 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5222: real time    0.6241
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4622.20       4572.70

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3687: real time   15.6685


--------------------------------------- Iteration   1685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0592
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7663: real time    3.7666
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8937: real time    3.9158

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1842283E+00  (-0.4567853E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8755290 magnetization 

  free energy =  -0.143140070228E+04  energy without entropy=  -0.143142014662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6634: real time    3.6637
       DOS:  cpu time    0.0021: real time    0.0078
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0085: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8250

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1010152E-01  (-0.1074567E-01)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8707428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2244  2.2244  2.1103  1.8368  1.5177  1.4400  1.4400  1.1096  1.1096  1.1494
  1.1494  0.8986  0.8305  0.8305  0.7121  0.7121  0.5796  0.5796  0.6002  0.5200
  0.5200  0.4040  0.4040  0.5019  0.5019  0.4438  0.4438  0.2846  0.2923  0.2923
  0.3305  0.3305  0.3759  0.3759  0.3864  0.3864  0.4301  0.4301  0.3867

  free energy =  -0.143141080381E+04  energy without entropy=  -0.143143024091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0982
    SETDIJ:  cpu time    0.0256: real time    0.0265
     EDDAV:  cpu time    3.3509: real time    3.3513
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4971: real time    3.5459

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3696479E-03  (-0.5420673E-03)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8714598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.1650  2.1650  2.1162  1.7419  1.5471  1.2783  1.2783  1.0707  1.0707  0.8655
  0.8655  0.8889  0.5872  0.5872  0.7266  0.7266  0.4091  0.4091  0.5049  0.5049
  0.5553  0.5258  0.5258  0.2859  0.2859  0.3957  0.3957  0.4248  0.4248  0.3002
  0.3973  0.3973  0.3567  0.3752  0.3752

  free energy =  -0.143141117345E+04  energy without entropy=  -0.143143057877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1685(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0640
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2726: real time    2.2728
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3426: real time    2.3648

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3909003E-04  (-0.5512928E-04)
 number of electron     896.0000320 magnetization 
 augmentation part      199.8714598 magnetization 

  free energy =  -0.143141121254E+04  energy without entropy=  -0.143143077428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.09307-16820.43250-17279.43040  -110.28250  -478.11351  -252.75310
  Hartree  2608.29996  2821.80935  2527.51984   -76.60796  -404.43248  -225.20860
  E(xc)   -3996.43042 -3994.72049 -3994.85279     1.57002    -0.17502     1.80688
  Local    2269.92639  1723.63663  2458.91973   184.01665   878.88834   486.32548
  n-local -2684.59495 -2684.59495 -2684.59495     0.00000     0.00000     0.00000
  augment  1408.84662  1408.84662  1408.84662     0.00000     0.00000     0.00000
  Kinetic 10522.08077 10503.97598 10529.71887     4.01186    -3.74445    -9.79207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.59617   -17.11083    -9.50455     2.70807    -7.57712     0.37858
  in kB      -6.10636   -12.15482    -6.75163     1.92370    -5.38247     0.26893
  external pressure =       -8.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     10.30 kB
  Total+kin.    12.084       8.278      10.536      -0.663      -4.674       1.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.41121254 eV

  energy  without entropy=    -1431.43077428  energy(sigma->0) =    -1431.41773312
 
 d Force =-0.1734153E+00[-0.329E+00,-0.174E-01]  d Energy =-0.1737452E+00 0.330E-03
 d Force =-0.2339957E+01[-0.500E+01, 0.318E+00]  d Ewald  =-0.2340283E+01 0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.411213  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.012525 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5231: real time    0.5873
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4622.34       4575.23

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4520: real time   15.7164


--------------------------------------- Iteration   1686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7336: real time    3.7340
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8616: real time    3.8848

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2095948E+00  (-0.5872509E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8734169 magnetization 

  free energy =  -0.143120157863E+04  energy without entropy=  -0.143121781658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6525: real time    3.6528
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8163

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1173512E-01  (-0.1236853E-01)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8681821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1606  2.1606  2.0450  1.8278  1.3169  1.3169  1.3077  1.1934  1.1934  0.9358
  0.9358  0.6788  0.6788  0.8151  0.8151  0.7453  0.4265  0.4265  0.4735  0.4735
  0.5870  0.4952  0.4952  0.2772  0.2772  0.2709  0.4133  0.4133  0.5074  0.3905
  0.3905  0.4616  0.4616  0.3351  0.3797  0.3797  0.3847

  free energy =  -0.143121331375E+04  energy without entropy=  -0.143122959704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    3.3789: real time    3.3792
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5149: real time    3.5357

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4522650E-03  (-0.6389200E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8700301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1880  2.1880  2.0776  1.8130  1.3815  1.2602  1.2602  1.2996  1.2996  0.9146
  0.9146  0.7440  0.7440  0.8060  0.8060  0.7425  0.5435  0.5435  0.3818  0.3818
  0.4970  0.4970  0.5689  0.4954  0.4954  0.2777  0.2777  0.2707  0.4604  0.4604
  0.3833  0.3833  0.4031  0.4031  0.3322  0.4013  0.3688  0.3688

  free energy =  -0.143121376602E+04  energy without entropy=  -0.143122993806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1686(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0628
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    2.3275: real time    2.3277
       DOS:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3985: real time    2.4186

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3922206E-04  (-0.6747572E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8700301 magnetization 

  free energy =  -0.143121380524E+04  energy without entropy=  -0.143122999494E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5540: real time    0.5542
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.53296-16805.65794-17288.52460  -122.09299  -479.78327  -258.21610
  Hartree  2604.77710  2830.95934  2523.83415   -84.16173  -408.17921  -226.04371
  E(xc)   -3996.38180 -3994.88048 -3994.58320     1.59656    -0.18321     1.72619
  Local    2276.98413  1699.59786  2471.69154   202.13852   883.60761   491.90696
  n-local -2684.69244 -2684.69244 -2684.69244     0.00000     0.00000     0.00000
  augment  1408.83344  1408.83344  1408.83344     0.00000     0.00000     0.00000
  Kinetic 10521.93391 10504.59408 10529.31916     4.05294    -3.57018    -9.25266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.71010   -16.87762    -9.75343     1.53330    -8.10825     0.12068
  in kB      -6.18729   -11.98916    -6.92843     1.08919    -5.75976     0.08572
  external pressure =       -8.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.26 kB
  Total+kin.    11.930       8.821      10.038      -1.275      -4.816       1.258


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.21380524 eV

  energy  without entropy=    -1431.22999494  energy(sigma->0) =    -1431.21920181
 
 d Force =-0.1966964E+00[-0.352E+00,-0.414E-01]  d Energy =-0.1974073E+00 0.711E-03
 d Force =-0.2240356E+01[-0.491E+01, 0.426E+00]  d Ewald  =-0.2240719E+01 0.363E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.213805  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.815118 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5309: real time    0.5938
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4622.20       4569.05

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4917: real time   15.7183


--------------------------------------- Iteration   1687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1073
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7466: real time    3.7469
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8708: real time    3.9438

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2313770E+00  (-0.5869824E-02)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8731534 magnetization 

  free energy =  -0.143098238903E+04  energy without entropy=  -0.143098940855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6393: real time    3.6398
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7766: real time    3.7981

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1137777E-01  (-0.1196689E-01)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8696635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2296  2.2296  2.0026  1.5553  1.3633  1.3633  1.3700  1.3700  0.8974  0.8974
  0.9295  0.6908  0.6908  0.3676  0.3676  0.6650  0.5135  0.5135  0.5685  0.5685
  0.5613  0.4846  0.4846  0.4165  0.4165  0.4363  0.4363  0.2555  0.3922  0.3922
  0.2911  0.2911  0.3136  0.3639  0.3917

  free energy =  -0.143099376680E+04  energy without entropy=  -0.143100065304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0656
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4414: real time    3.4417
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5753: real time    3.6007

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5067586E-03  (-0.6243254E-03)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8687667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.2378  2.2378  1.9747  1.6267  1.4028  1.4028  1.3362  1.3362  0.9090  0.9090
  0.9209  0.6683  0.6683  0.7139  0.3776  0.3776  0.4923  0.4923  0.5782  0.5782
  0.5893  0.5893  0.4723  0.4723  0.4430  0.4430  0.4145  0.4145  0.2564  0.2916
  0.3015  0.3015  0.3820  0.3820  0.3958  0.3730

  free energy =  -0.143099427356E+04  energy without entropy=  -0.143100126675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1687(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0616
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3757: real time    2.3760
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4475: real time    2.4661

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3054430E-04  (-0.7351063E-04)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8687667 magnetization 

  free energy =  -0.143099430410E+04  energy without entropy=  -0.143100127022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0376: real time    0.0377
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0407: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.95467-16793.50374-17296.10436  -133.65504  -480.07179  -263.00633
  Hartree  2601.50942  2838.56132  2521.25529   -91.76276  -410.69266  -226.22362
  E(xc)   -3996.33455 -3995.03181 -3994.32217     1.64607    -0.18458     1.62812
  Local    2282.84670  1679.71451  2481.99100   220.07046   885.62058   496.12898
  n-local -2684.82229 -2684.82229 -2684.82229     0.00000     0.00000     0.00000
  augment  1408.78131  1408.78131  1408.78131     0.00000     0.00000     0.00000
  Kinetic 10521.81769 10505.33324 10528.87729     3.97645    -3.28724    -8.72206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.78787   -16.59893    -9.97541     0.27519    -8.61570    -0.19491
  in kB      -6.24253   -11.79119    -7.08611     0.19548    -6.12023    -0.13846
  external pressure =       -8.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.25 kB
  Total+kin.    11.815       9.364       9.579      -1.929      -4.930       1.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.99430410 eV

  energy  without entropy=    -1431.00127022  energy(sigma->0) =    -1430.99662614
 
 d Force =-0.2185818E+00[-0.373E+00,-0.638E-01]  d Energy =-0.2195011E+00 0.919E-03
 d Force =-0.2151940E+01[-0.482E+01, 0.512E+00]  d Ewald  =-0.2152374E+01 0.435E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.994304  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.595617 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5363: real time    0.9335
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36841.22 KBytes
  max/ min on nodes  :       4624.31       4568.77

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6355: real time   16.2585


--------------------------------------- Iteration   1688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7146: real time    3.7151
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8400: real time    3.8675

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2493865E+00  (-0.5728064E-02)
 number of electron     896.0000298 magnetization 
 augmentation part      199.8699855 magnetization 

  free energy =  -0.143074488709E+04  energy without entropy=  -0.143073796331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6399: real time    3.6404
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.7975

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1060449E-01  (-0.1123208E-01)
 number of electron     896.0000298 magnetization 
 augmentation part      199.8699818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.2297  2.2297  2.0031  1.6369  1.3861  1.3861  1.3991  1.3991  0.9800  0.9800
  0.8345  0.8345  0.8239  0.8239  0.3482  0.3482  0.5110  0.5110  0.5746  0.5746
  0.5922  0.5922  0.2406  0.4385  0.4385  0.4562  0.4562  0.4746  0.4746  0.2842
  0.3043  0.3043  0.3690  0.3690  0.4251  0.4251  0.3906  0.3906

  free energy =  -0.143075549158E+04  energy without entropy=  -0.143074899714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3482: real time    3.3485
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4827: real time    3.5047

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4711048E-03  (-0.5871772E-03)
 number of electron     896.0000298 magnetization 
 augmentation part      199.8696760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.2368  2.2368  2.0043  1.6190  1.3878  1.3878  1.4180  1.4180  1.0204  1.0204
  0.7863  0.7863  0.8270  0.8270  0.5412  0.5412  0.4242  0.4242  0.2154  0.5728
  0.5728  0.3806  0.3806  0.5615  0.5615  0.4588  0.4588  0.5016  0.5016  0.2802
  0.3002  0.3002  0.4126  0.4126  0.3830  0.3830  0.4513  0.3885  0.4002

  free energy =  -0.143075596269E+04  energy without entropy=  -0.143074928939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1688(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0653
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3135: real time    2.3137
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3853: real time    2.4060

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5000140E-04  (-0.6531895E-04)
 number of electron     896.0000298 magnetization 
 augmentation part      199.8696760 magnetization 

  free energy =  -0.143075601269E+04  energy without entropy=  -0.143074940928E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5528: real time    0.5532
    STRESS:  cpu time    0.2014: real time    0.2015
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.37497-16784.07194-17302.08537  -144.91670  -479.08619  -267.13096
  Hartree  2599.28979  2844.76468  2519.45761   -99.48586  -412.32143  -225.99183
  E(xc)   -3996.28012 -3995.15937 -3994.05863     1.71486    -0.18125     1.51475
  Local    2286.80172  1664.10454  2490.21236   237.86899   885.41375   499.26225
  n-local -2685.04531 -2685.04531 -2685.04531     0.00000     0.00000     0.00000
  augment  1408.74976  1408.74976  1408.74976     0.00000     0.00000     0.00000
  Kinetic 10521.77647 10506.18779 10528.40653     3.83207    -2.90422    -8.20989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.71414   -16.10132    -9.99453    -0.98665    -9.07934    -0.55567
  in kB      -6.19016   -11.43770    -7.09970    -0.70087    -6.44959    -0.39473
  external pressure =       -8.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.38 kB
  Total+kin.    11.825      10.025       9.286      -2.571      -5.006       0.725


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.75601269 eV

  energy  without entropy=    -1430.74940928  energy(sigma->0) =    -1430.75381155
 
 d Force =-0.2376278E+00[-0.391E+00,-0.840E-01]  d Energy =-0.2382914E+00 0.664E-03
 d Force =-0.2030435E+01[-0.468E+01, 0.622E+00]  d Ewald  =-0.2030905E+01 0.470E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1235


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.756013  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.357325 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5328: real time    0.6832
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4625.86       4570.73

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4272: real time   15.7747


--------------------------------------- Iteration   1689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0585
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7164: real time    3.7168
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8434: real time    3.8770

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2630638E+00  (-0.6070781E-02)
 number of electron     896.0000233 magnetization 
 augmentation part      199.8752512 magnetization 

  free energy =  -0.143049289893E+04  energy without entropy=  -0.143047047789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0573: real time    0.1173
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6156: real time    3.6160
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0070: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.8170

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1108149E-01  (-0.1180974E-01)
 number of electron     896.0000233 magnetization 
 augmentation part      199.8688968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  2.2435  2.2435  1.8235  1.8235  1.6004  1.2353  1.2353  0.7849  0.7849  0.8930
  0.8930  0.8823  0.7927  0.7927  0.5119  0.5119  0.1791  0.3874  0.3874  0.6115
  0.5526  0.5358  0.5358  0.2419  0.4271  0.4271  0.4347  0.4347  0.4444  0.4444
  0.3136  0.3136  0.3028  0.3357  0.3727  0.4471

  free energy =  -0.143050398042E+04  energy without entropy=  -0.143048124980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0739
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4627: real time    3.4630
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5895: real time    3.6314

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4977740E-03  (-0.6586578E-03)
 number of electron     896.0000233 magnetization 
 augmentation part      199.8715362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.2289  2.2289  1.8370  1.8370  1.6121  1.2607  1.2607  0.8229  0.8229  0.9201
  0.9201  0.8993  0.8262  0.8262  0.5993  0.5993  0.6397  0.4425  0.4425  0.1908
  0.5205  0.5205  0.3936  0.3936  0.2681  0.2681  0.4338  0.4338  0.4316  0.4316
  0.4927  0.4522  0.4522  0.2922  0.3207  0.3756  0.3659

  free energy =  -0.143050447819E+04  energy without entropy=  -0.143048198155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1689(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0736
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4370: real time    2.4373
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5194: real time    2.5388

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2883328E-04  (-0.8323565E-04)
 number of electron     896.0000233 magnetization 
 augmentation part      199.8715362 magnetization 

  free energy =  -0.143050450702E+04  energy without entropy=  -0.143048181181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0434: real time    0.0436
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.84332-16777.42350-17306.43196  -155.84137  -476.95213  -270.60496
  Hartree  2597.59715  2849.32693  2518.81901  -107.16637  -412.92077  -225.26015
  E(xc)   -3996.22666 -3995.27006 -3993.80143     1.79818    -0.17521     1.38716
  Local    2289.38028  1652.97539  2495.85499   255.31298   883.00979   501.26156
  n-local -2685.31880 -2685.31880 -2685.31880     0.00000     0.00000     0.00000
  augment  1408.70913  1408.70913  1408.70913     0.00000     0.00000     0.00000
  Kinetic 10521.81708 10507.14790 10527.91079     3.66055    -2.44840    -7.72919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.51661   -15.48448    -9.88975    -2.23603    -9.48672    -0.94558
  in kB      -6.04984   -10.99952    -7.02526    -1.58838    -6.73897    -0.67170
  external pressure =       -8.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.59 kB
  Total+kin.    11.941      10.729       9.108      -3.196      -5.044       0.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.50450702 eV

  energy  without entropy=    -1430.48181181  energy(sigma->0) =    -1430.49694195
 
 d Force =-0.2513550E+00[-0.403E+00,-0.998E-01]  d Energy =-0.2515057E+00 0.151E-03
 d Force =-0.1833141E+01[-0.446E+01, 0.798E+00]  d Ewald  =-0.1833690E+01 0.549E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.504507  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.105820 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.5996
    FEWALD:  cpu time    0.0095: real time    0.0095

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4627.97       4570.73

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6666: real time   15.9536


--------------------------------------- Iteration   1690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1289
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    3.7011: real time    3.7017
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8271: real time    3.9212

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2680446E+00  (-0.5401900E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8749728 magnetization 

  free energy =  -0.143023643363E+04  energy without entropy=  -0.143019696669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0842
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6203: real time    3.6210
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.7997

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1020242E-01  (-0.1094720E-01)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8691376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2568  2.2568  1.8558  1.8558  1.6366  1.3490  1.3490  1.1714  1.1714  0.8387
  0.8387  0.9233  0.9233  0.9120  0.6502  0.6502  0.6495  0.4876  0.4876  0.5498
  0.5498  0.2177  0.2177  0.3828  0.3828  0.4589  0.4589  0.4853  0.4853  0.4513
  0.4513  0.2981  0.2981  0.3461  0.3461  0.4471  0.4402  0.3412  0.3644

  free energy =  -0.143024663605E+04  energy without entropy=  -0.143020733947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0585
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5450: real time    3.5453
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6815: real time    3.6990

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4507357E-03  (-0.6231988E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8696440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1534  2.1534  1.8840  1.7230  1.7230  1.2207  1.2207  1.1944  0.8289  0.8289
  0.9176  0.9176  0.8254  0.6794  0.6794  0.4809  0.4809  0.5714  0.2218  0.2218
  0.5227  0.5227  0.4306  0.4306  0.4303  0.4303  0.3639  0.3639  0.3111  0.3111
  0.4483  0.4483  0.3800  0.3800  0.3687

  free energy =  -0.143024708679E+04  energy without entropy=  -0.143020793444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1690(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0596
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3370: real time    2.3372
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3996: real time    2.4247

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3032578E-04  (-0.8287503E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8696440 magnetization 

  free energy =  -0.143024711711E+04  energy without entropy=  -0.143020791615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.44360-16773.57638-17309.15568  -166.40680  -473.81076  -273.44738
  Hartree  2595.97082  2851.64910  2519.04275  -114.90358  -412.77553  -223.92932
  E(xc)   -3996.21110 -3995.38973 -3993.58003     1.88865    -0.16427     1.24728
  Local    2290.87203  1646.71591  2498.94014   272.43976   878.91627   502.04072
  n-local -2685.61843 -2685.61843 -2685.61843     0.00000     0.00000     0.00000
  augment  1408.56051  1408.56051  1408.56051     0.00000     0.00000     0.00000
  Kinetic 10521.93943 10508.10708 10527.34464     3.51530    -1.98339    -7.27310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.56181   -15.18342   -10.09757    -3.46667    -9.81767    -1.36181
  in kB      -6.08195   -10.78567    -7.17289    -2.46258    -6.97406    -0.96737
  external pressure =       -8.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.60 kB
  Total+kin.    11.905      11.163       8.737      -3.801      -5.039       0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.24711711 eV

  energy  without entropy=    -1430.20791615  energy(sigma->0) =    -1430.23405012
 
 d Force =-0.2572758E+00[-0.406E+00,-0.109E+00]  d Energy =-0.2573899E+00 0.114E-03
 d Force =-0.1522648E+01[-0.412E+01, 0.108E+01]  d Ewald  =-0.1523283E+01 0.635E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.247117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.848430 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5297: real time    0.5988
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4625.16       4569.61

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.6327: real time   15.9509


--------------------------------------- Iteration   1691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0580
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7650: real time    3.7653
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8911: real time    3.9135

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2662669E+00  (-0.6530596E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.8680111 magnetization 

  free energy =  -0.142998081989E+04  energy without entropy=  -0.142992675403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0658
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6523: real time    3.6526
       DOS:  cpu time    0.0019: real time    0.0051
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1059581E-01  (-0.1150250E-01)
 number of electron     895.9999948 magnetization 
 augmentation part      199.8685587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1561  2.0692  2.0692  1.7403  1.7403  1.2415  1.2415  1.2302  0.9398  0.9398
  0.9721  0.9721  0.6774  0.6774  0.5877  0.5877  0.4729  0.4729  0.6245  0.5122
  0.5122  0.2116  0.2116  0.5524  0.3617  0.3617  0.2793  0.4837  0.4837  0.4237
  0.4237  0.3685  0.3685  0.3679  0.3679  0.4263  0.4263

  free energy =  -0.142999141570E+04  energy without entropy=  -0.142993715237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0663
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4064: real time    3.4068
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5341: real time    3.5678

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4404326E-03  (-0.6457798E-03)
 number of electron     895.9999947 magnetization 
 augmentation part      199.8683236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1883  2.0669  2.0669  1.7677  1.7677  1.2857  1.2857  1.2299  0.9449  0.9449
  0.9534  0.9534  0.6380  0.6380  0.6718  0.6718  0.6082  0.6082  0.4695  0.4695
  0.2189  0.2189  0.5261  0.5261  0.4005  0.4005  0.4599  0.4599  0.2825  0.3585
  0.3585  0.4155  0.4155  0.4382  0.4382  0.3628  0.3628  0.3988

  free energy =  -0.142999185613E+04  energy without entropy=  -0.142993749117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1691(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0618
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4811: real time    2.4814
       DOS:  cpu time    0.0017: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.5440: real time    2.5725

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.2334439E-04  (-0.8318379E-04)
 number of electron     895.9999947 magnetization 
 augmentation part      199.8683236 magnetization 

  free energy =  -0.142999183279E+04  energy without entropy=  -0.142993755188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5595: real time    0.5604
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17167.28664-16772.50399-17310.31288  -176.60287  -469.81517  -275.68385
  Hartree  2594.93432  2853.13002  2519.70747  -122.61987  -412.03199  -222.09188
  E(xc)   -3996.20360 -3995.49575 -3993.37357     1.98399    -0.15418     1.08948
  Local    2291.12007  1644.08837  2500.20415   289.20000   873.45635   501.70086
  n-local -2686.04141 -2686.04141 -2686.04141     0.00000     0.00000     0.00000
  augment  1408.38281  1408.38281  1408.38281     0.00000     0.00000     0.00000
  Kinetic 10522.12248 10509.11783 10526.70407     3.42426    -1.54255    -6.83167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.60344   -14.95359   -10.36083    -4.61449   -10.08754    -1.81707
  in kB      -6.11152   -10.62240    -7.35990    -3.27794    -7.16577    -1.29077
  external pressure =       -8.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.58 kB
  Total+kin.    11.891      11.500       8.360      -4.346      -5.009      -0.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.99183279 eV

  energy  without entropy=    -1429.93755188  energy(sigma->0) =    -1429.97373915
 
 d Force =-0.2546808E+00[-0.401E+00,-0.108E+00]  d Energy =-0.2552843E+00 0.604E-03
 d Force =-0.1071076E+01[-0.364E+01, 0.149E+01]  d Ewald  =-0.1071815E+01 0.739E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.991833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.593145 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.5854
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4626.28       4567.78

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6857: real time   15.9563


--------------------------------------- Iteration   1692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0572
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7513: real time    3.7517
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8763: real time    3.8977

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2539646E+00  (-0.5752869E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.8671636 magnetization 

  free energy =  -0.142973789158E+04  energy without entropy=  -0.142967071054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0594
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6821: real time    3.6824
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8122: real time    3.8369

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9258727E-02  (-0.1003751E-01)
 number of electron     895.9999798 magnetization 
 augmentation part      199.8634416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1097  2.1097  1.9821  1.7968  1.7289  1.3515  1.3515  1.2416  1.2416  0.8031
  0.8031  0.7580  0.7580  0.7761  0.7761  0.6819  0.5104  0.5104  0.4255  0.4255
  0.2170  0.2170  0.4851  0.4851  0.3761  0.3761  0.3607  0.3607  0.3133  0.4290
  0.4290  0.3531  0.3531  0.3955  0.3955

  free energy =  -0.142974715030E+04  energy without entropy=  -0.142968056863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0637
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4911: real time    3.4913
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6251: real time    3.6505

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4025821E-03  (-0.5994593E-03)
 number of electron     895.9999798 magnetization 
 augmentation part      199.8658272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1282  2.1282  2.0443  1.7428  1.7428  1.3620  1.3620  1.2292  1.2292  1.0630
  1.0630  0.8355  0.8355  0.6686  0.6686  0.7028  0.5401  0.5401  0.4313  0.4313
  0.2281  0.2281  0.4555  0.4555  0.4795  0.4795  0.3794  0.3794  0.3723  0.3723
  0.4205  0.4205  0.3348  0.3348  0.3615  0.3615

  free energy =  -0.142974755289E+04  energy without entropy=  -0.142968106569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1692(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0592
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5319: real time    2.6074
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6019: real time    2.6942

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) : 0.5726352E-04  (-0.9869064E-04)
 number of electron     895.9999798 magnetization 
 augmentation part      199.8658272 magnetization 

  free energy =  -0.142974749562E+04  energy without entropy=  -0.142968090405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.50365-16774.13891-17310.00492  -186.42940  -465.12790  -277.34436
  Hartree  2594.11204  2852.49134  2521.15810  -130.46084  -410.38599  -219.93308
  E(xc)   -3996.20288 -3995.57801 -3993.18424     2.07955    -0.13836     0.91739
  Local    2290.51918  1646.32165  2499.22664   305.77656   866.52471   500.48844
  n-local -2686.53360 -2686.53360 -2686.53360     0.00000     0.00000     0.00000
  augment  1408.18490  1408.18490  1408.18490     0.00000     0.00000     0.00000
  Kinetic 10522.43959 10510.18431 10526.07513     3.39043    -1.18781    -6.40756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.61589   -14.69980   -10.70947    -5.64370   -10.31535    -2.27916
  in kB      -6.12037   -10.44212    -7.60756    -4.00905    -7.32759    -1.61902
  external pressure =       -8.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.56 kB
  Total+kin.    11.918      11.804       7.959      -4.809      -4.979      -0.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.74749562 eV

  energy  without entropy=    -1429.68090405  energy(sigma->0) =    -1429.72529843
 
 d Force =-0.2434496E+00[-0.387E+00,-0.997E-01]  d Energy =-0.2443372E+00 0.888E-03
 d Force =-0.4552306E+00[-0.298E+01, 0.207E+01]  d Ewald  =-0.4560449E+00 0.814E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.747496  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.348808 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5304: real time    0.5927
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4626.14       4573.27

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.8547: real time   16.1542


--------------------------------------- Iteration   1693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0771
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.8250: real time    3.8254
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9502: real time    3.9915

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2342408E+00  (-0.6018035E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.8672134 magnetization 

  free energy =  -0.142951331210E+04  energy without entropy=  -0.142943864232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0683
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6797: real time    3.6801
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8099: real time    3.8425

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9462687E-02  (-0.1035845E-01)
 number of electron     895.9999717 magnetization 
 augmentation part      199.8652893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.1840  2.1193  2.1193  1.7717  1.7717  1.4553  1.3112  1.3112  1.2938  1.2938
  1.1160  0.8600  0.8600  0.6494  0.6494  0.7032  0.6357  0.6357  0.5312  0.5312
  0.4238  0.4238  0.2349  0.2349  0.3937  0.3937  0.5035  0.4625  0.4625  0.3597
  0.3597  0.3294  0.3294  0.4429  0.3978  0.3978  0.3430  0.3430

  free energy =  -0.142952277479E+04  energy without entropy=  -0.142944735011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0927
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5543: real time    3.5576
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6869: real time    3.7472

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2586272E-03  (-0.7087554E-03)
 number of electron     895.9999717 magnetization 
 augmentation part      199.8664794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.2401  2.1383  2.1383  1.7747  1.7747  1.4661  1.4254  1.4254  1.2537  1.2537
  1.1152  0.8810  0.8810  0.7689  0.7689  0.6434  0.6434  0.7039  0.5410  0.5410
  0.4257  0.4257  0.4071  0.4071  0.2313  0.2313  0.4948  0.4493  0.4493  0.3553
  0.3553  0.3039  0.3444  0.3444  0.4426  0.3998  0.3998  0.3515  0.3515

  free energy =  -0.142952303342E+04  energy without entropy=  -0.142944812062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1693(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0826
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.5304: real time    2.5305
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.6076: real time    2.6396

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.1565750E-04  (-0.8759350E-04)
 number of electron     895.9999717 magnetization 
 augmentation part      199.8664794 magnetization 

  free energy =  -0.142952304908E+04  energy without entropy=  -0.142944802472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.2057: real time    0.2058
    FORCOR:  cpu time    0.0652: real time    0.0652
    FORHAR:  cpu time    0.0413: real time    0.0564
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.24439-16778.37469-17308.36584  -195.89407  -459.91549  -278.46484
  Hartree  2593.29294  2850.64484  2523.67987  -138.46370  -408.29150  -217.13098
  E(xc)   -3996.18887 -3995.62179 -3992.99257     2.17888    -0.11889     0.73342
  Local    2289.65220  1652.55847  2496.07616   322.21778   858.80732   498.09040
  n-local -2687.13685 -2687.13685 -2687.13685     0.00000     0.00000     0.00000
  augment  1408.04488  1408.04488  1408.04488     0.00000     0.00000     0.00000
  Kinetic 10522.89107 10511.28672 10525.40045     3.41401    -0.96738    -5.98389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.32049   -14.22989   -10.92536    -6.54711   -10.48594    -2.75589
  in kB      -5.91053   -10.10832    -7.76092    -4.65079    -7.44877    -1.95767
  external pressure =       -7.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.69 kB
  Total+kin.    12.182      12.211       7.689      -5.189      -4.946      -0.838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.52304908 eV

  energy  without entropy=    -1429.44802472  energy(sigma->0) =    -1429.49804096
 
 d Force =-0.2232459E+00[-0.365E+00,-0.820E-01]  d Energy =-0.2244465E+00 0.120E-02
 d Force = 0.3383628E+00[-0.214E+01, 0.282E+01]  d Ewald  = 0.3374739E+00 0.889E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1668


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.523049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.124362 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5372: real time    0.9411
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4628.25       4573.69

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   16.0091: real time   16.7368


--------------------------------------- Iteration   1694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7371: real time    3.7375
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.8892

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2049405E+00  (-0.5150715E-02)
 number of electron     895.9999644 magnetization 
 augmentation part      199.8694088 magnetization 

  free energy =  -0.142931809293E+04  energy without entropy=  -0.142923782936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0591
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6585: real time    3.6588
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7929: real time    3.8113

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8830048E-02  (-0.1015764E-01)
 number of electron     895.9999644 magnetization 
 augmentation part      199.8637928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.5734  1.9461  1.9461  1.7281  1.5884  1.3935  1.3935  1.2200  1.2200  0.8794
  0.8794  0.8865  0.8865  0.6648  0.6648  0.6288  0.6288  0.4506  0.4506  0.5304
  0.5304  0.4269  0.4269  0.5101  0.2647  0.2780  0.2780  0.3545  0.3545  0.3219
  0.3219  0.4343  0.4343  0.3654  0.3798  0.3798

  free energy =  -0.142932692298E+04  energy without entropy=  -0.142924720669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0596
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4986: real time    3.4989
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6325: real time    3.6550

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1872786E-03  (-0.6715813E-03)
 number of electron     895.9999644 magnetization 
 augmentation part      199.8667638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.5992  1.9444  1.9444  1.7002  1.5306  1.3982  1.3982  1.2170  1.2170  0.8942
  0.8942  0.9104  0.9104  0.6822  0.6822  0.7173  0.6366  0.6366  0.4539  0.4539
  0.4112  0.4112  0.4712  0.4712  0.2419  0.3687  0.3687  0.3563  0.3563  0.2764
  0.4766  0.4766  0.3355  0.3355  0.3616  0.3616  0.4126

  free energy =  -0.142932711026E+04  energy without entropy=  -0.142924739167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1694(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.5009: real time    2.5013
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.5625: real time    2.5886

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1770326E-04  (-0.8694792E-04)
 number of electron     895.9999644 magnetization 
 augmentation part      199.8667638 magnetization 

  free energy =  -0.142932712796E+04  energy without entropy=  -0.142924722315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5652: real time    0.5658
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.66796-16785.06707-17305.55672  -205.00896  -454.34677  -279.08457
  Hartree  2592.97189  2846.99453  2526.27221  -146.20436  -405.89335  -214.59516
  E(xc)   -3996.18939 -3995.64535 -3992.81938     2.27058    -0.10212     0.54142
  Local    2287.81797  1662.89699  2491.64412   338.07192   850.65446   495.54865
  n-local -2687.81311 -2687.81311 -2687.81311     0.00000     0.00000     0.00000
  augment  1407.87430  1407.87430  1407.87430     0.00000     0.00000     0.00000
  Kinetic 10523.40995 10512.33591 10524.67534     3.45942    -0.89305    -5.60977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.22784   -14.05528   -11.35473    -7.41140   -10.58084    -3.19944
  in kB      -5.84471    -9.98429    -8.06593    -5.26475    -7.51619    -2.27275
  external pressure =       -7.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.66 kB
  Total+kin.    12.319      12.359       7.308      -5.553      -4.905      -1.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.32712796 eV

  energy  without entropy=    -1429.24722315  energy(sigma->0) =    -1429.30049303
 
 d Force =-0.1955013E+00[-0.336E+00,-0.553E-01]  d Energy =-0.1959211E+00 0.420E-03
 d Force = 0.1307533E+01[-0.112E+01, 0.374E+01]  d Ewald  = 0.1306605E+01 0.928E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1641


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.327128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.928441 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5313: real time    0.6701
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4627.55       4575.38

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.8105: real time   16.2053


--------------------------------------- Iteration   1695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0596
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7306: real time    3.7309
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8560: real time    3.8801

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1677693E+00  (-0.4032158E-02)
 number of electron     895.9999579 magnetization 
 augmentation part      199.8656060 magnetization 

  free energy =  -0.142915934097E+04  energy without entropy=  -0.142907879523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0701
    SETDIJ:  cpu time    0.0244: real time    0.0256
     EDDAV:  cpu time    3.6918: real time    3.6922
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8208: real time    3.8574

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7301608E-02  (-0.8296115E-02)
 number of electron     895.9999579 magnetization 
 augmentation part      199.8649747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.6110  2.0241  2.0241  1.7439  1.4570  1.4570  1.5061  1.1944  1.1944  1.0153
  1.0153  0.8061  0.8061  0.7767  0.7767  0.6557  0.6557  0.6492  0.6492  0.4530
  0.4530  0.4257  0.4257  0.5242  0.5242  0.2481  0.2481  0.3537  0.3537  0.4622
  0.4622  0.4540  0.3336  0.3336  0.3618  0.3618  0.3662  0.4032  0.4032

  free energy =  -0.142916664258E+04  energy without entropy=  -0.142908551186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0593
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4558: real time    3.4561
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5842: real time    3.6103

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2777480E-03  (-0.5100454E-03)
 number of electron     895.9999579 magnetization 
 augmentation part      199.8644822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.4478  2.1240  1.7952  1.7952  1.7450  1.2911  1.2911  1.0478  1.0478  0.9958
  0.9958  0.7228  0.7228  0.7303  0.7303  0.5716  0.5716  0.5532  0.5532  0.4686
  0.4686  0.2252  0.5028  0.5028  0.4108  0.4108  0.3664  0.3664  0.3103  0.3103
  0.3429  0.3937  0.3937  0.3650  0.4194

  free energy =  -0.142916692033E+04  energy without entropy=  -0.142908622681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1695(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2518: real time    2.2521
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3217: real time    2.3389

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2400752E-04  (-0.6706619E-04)
 number of electron     895.9999579 magnetization 
 augmentation part      199.8644822 magnetization 

  free energy =  -0.142916694433E+04  energy without entropy=  -0.142908605569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.93738-16794.04269-17301.75935  -213.78725  -448.58604  -279.25011
  Hartree  2592.44727  2841.76342  2529.68758  -153.99997  -403.32892  -211.74712
  E(xc)   -3996.19450 -3995.64380 -3992.66012     2.36017    -0.08254     0.34039
  Local    2286.03375  1677.14323  2485.39705   353.73856   842.41613   492.25479
  n-local -2688.48548 -2688.48548 -2688.48548     0.00000     0.00000     0.00000
  augment  1407.70204  1407.70204  1407.70204     0.00000     0.00000     0.00000
  Kinetic 10524.00450 10513.34989 10523.89491     3.50386    -0.97008    -5.27139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.06129   -13.84489   -11.85486    -8.18464   -10.55145    -3.67343
  in kB      -5.72640    -9.83483    -8.42120    -5.81403    -7.49531    -2.60945
  external pressure =       -7.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.64 kB
  Total+kin.    12.523      12.483       6.915      -5.869      -4.830      -1.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.16694433 eV

  energy  without entropy=    -1429.08605569  energy(sigma->0) =    -1429.13998145
 
 d Force =-0.1601333E+00[-0.298E+00,-0.223E-01]  d Energy =-0.1601836E+00 0.504E-04
 d Force = 0.2448858E+01[ 0.627E-01, 0.483E+01]  d Ewald  = 0.2447905E+01 0.954E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.166944  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.768257 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5248: real time    0.5818
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4627.41       4572.84

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.5146: real time   15.7624


--------------------------------------- Iteration   1696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0608
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    3.7172: real time    3.7193
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8435: real time    3.8711

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1255302E+00  (-0.4939690E-02)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8660005 magnetization 

  free energy =  -0.142904139015E+04  energy without entropy=  -0.142896231447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0650
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6937: real time    3.6940
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8524

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7404681E-02  (-0.8185746E-02)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8630443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.3934  2.1844  1.8325  1.8325  1.7510  1.3481  1.3481  1.0553  1.0553  1.0541
  1.0541  0.7509  0.7509  0.7722  0.7722  0.6137  0.6137  0.6748  0.6748  0.4789
  0.4789  0.2399  0.2399  0.4185  0.4185  0.4488  0.4488  0.2768  0.3795  0.3795
  0.4555  0.4555  0.3615  0.3615  0.3596  0.3878  0.4187

  free energy =  -0.142904879484E+04  energy without entropy=  -0.142896954910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0611
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4350: real time    3.4353
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5638: real time    3.5917

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3139739E-03  (-0.4818140E-03)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8642559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.4922  2.1863  1.8641  1.8641  1.7326  1.3125  1.3125  1.0796  1.0796  1.0726
  1.0726  0.7559  0.7559  0.7926  0.7926  0.6440  0.6440  0.7139  0.7139  0.4808
  0.4808  0.2437  0.2437  0.4426  0.4426  0.2840  0.4505  0.4505  0.3869  0.3869
  0.3776  0.3776  0.3598  0.3943  0.3943  0.3953  0.4129  0.4129

  free energy =  -0.142904910881E+04  energy without entropy=  -0.142897043183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1696(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0606
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1674: real time    2.1676
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2308: real time    2.2588

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3054528E-04  (-0.5164174E-04)
 number of electron     895.9999530 magnetization 
 augmentation part      199.8642559 magnetization 

  free energy =  -0.142904913936E+04  energy without entropy=  -0.142897039925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.21297-16805.10256-17297.16404  -222.24231  -442.79122  -279.01018
  Hartree  2591.78400  2835.16809  2533.32963  -161.86573  -400.51862  -208.55203
  E(xc)   -3996.19982 -3995.61725 -3992.51209     2.44208    -0.06480     0.13828
  Local    2284.34900  1694.74717  2478.00499   369.22977   834.16364   488.27047
  n-local -2689.13798 -2689.13798 -2689.13798     0.00000     0.00000     0.00000
  augment  1407.53156  1407.53156  1407.53156     0.00000     0.00000     0.00000
  Kinetic 10524.57773 10514.27162 10523.03965     3.55035    -1.17271    -4.98903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.93997   -13.77085   -12.53977    -8.88583   -10.38371    -4.14249
  in kB      -5.64023    -9.78223    -8.90773    -6.31213    -7.37615    -2.94265
  external pressure =       -8.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     10.53 kB
  Total+kin.    12.706      12.465       6.430      -6.156      -4.716      -1.745


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.04913936 eV

  energy  without entropy=    -1428.97039925  energy(sigma->0) =    -1429.02289265
 
 d Force =-0.1174421E+00[-0.254E+00, 0.191E-01]  d Energy =-0.1178050E+00 0.363E-03
 d Force = 0.3740777E+01[ 0.140E+01, 0.609E+01]  d Ewald  = 0.3739866E+01 0.911E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.2019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.049139  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.650452 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5234: real time    0.5942
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4631.62       4574.81

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4178: real time   15.7809


--------------------------------------- Iteration   1697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0569
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7174: real time    3.7177
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8438: real time    3.8648

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7789617E-01  (-0.5185345E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.8635230 magnetization 

  free energy =  -0.142897121264E+04  energy without entropy=  -0.142889698175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6673: real time    3.6676
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7968: real time    3.8241

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7527338E-02  (-0.8255961E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.8620958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.3945  2.0406  1.8276  1.7679  1.7679  1.6201  1.2392  1.2392  0.8821  0.8821
  0.9213  0.9213  0.7846  0.6078  0.6078  0.6723  0.6016  0.6016  0.5160  0.5160
  0.4447  0.4447  0.4174  0.4174  0.2422  0.4759  0.2616  0.4054  0.4054  0.3129
  0.3510  0.3510  0.3836  0.3836  0.3610

  free energy =  -0.142897873998E+04  energy without entropy=  -0.142890444695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0607
    SETDIJ:  cpu time    0.0256: real time    0.0554
     EDDAV:  cpu time    3.5063: real time    3.5067
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6423: real time    3.6906

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3257490E-03  (-0.4955697E-03)
 number of electron     895.9999504 magnetization 
 augmentation part      199.8630023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.3991  2.0537  1.8246  1.7695  1.7695  1.6004  1.2608  1.2608  0.8928  0.8928
  0.9341  0.9341  0.7951  0.6221  0.6221  0.6837  0.6837  0.5491  0.5491  0.6427
  0.4069  0.4069  0.4465  0.4465  0.2436  0.4750  0.4362  0.4362  0.2920  0.2920
  0.3702  0.3702  0.3436  0.3436  0.3604  0.3983

  free energy =  -0.142897906573E+04  energy without entropy=  -0.142890508467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1697(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1728: real time    2.1731
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2348: real time    2.2622

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1799782E-04  (-0.5348909E-04)
 number of electron     895.9999504 magnetization 
 augmentation part      199.8630023 magnetization 

  free energy =  -0.142897908373E+04  energy without entropy=  -0.142890485736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0684: real time    0.0684
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.65084-16818.02138-17291.96067  -230.38226  -437.10767  -278.41757
  Hartree  2591.05436  2827.44214  2537.13018  -169.73647  -397.83168  -205.42004
  E(xc)   -3996.19847 -3995.56059 -3992.36390     2.51802    -0.05493    -0.06468
  Local    2282.85937  1715.30295  2469.79899   384.55532   826.42008   484.06274
  n-local -2689.78542 -2689.78542 -2689.78542     0.00000     0.00000     0.00000
  augment  1407.37706  1407.37706  1407.37706     0.00000     0.00000     0.00000
  Kinetic 10525.12403 10515.10339 10522.10621     3.57192    -1.47723    -4.75422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.85138   -13.77334   -13.32903    -9.47346   -10.05143    -4.59378
  in kB      -5.57729    -9.78400    -9.46839    -6.72955    -7.14011    -3.26323
  external pressure =       -8.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.38 kB
  Total+kin.    12.875      12.353       5.907      -6.389      -4.549      -2.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.97908373 eV

  energy  without entropy=    -1428.90485736  energy(sigma->0) =    -1428.95434161
 
 d Force =-0.6949517E-01[-0.205E+00, 0.662E-01]  d Energy =-0.7005563E-01 0.560E-03
 d Force = 0.5154130E+01[ 0.284E+01, 0.746E+01]  d Ewald  = 0.5153276E+01 0.853E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.979084  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.580396 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5306: real time    0.6130
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4634.02       4572.56

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4691: real time   15.7749


--------------------------------------- Iteration   1698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0727
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7533: real time    3.7536
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8799: real time    3.9174

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2580614E-01  (-0.4657457E-02)
 number of electron     895.9999550 magnetization 
 augmentation part      199.8625922 magnetization 

  free energy =  -0.142895325959E+04  energy without entropy=  -0.142888525636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0705
    SETDIJ:  cpu time    0.0255: real time    0.0274
     EDDAV:  cpu time    3.6850: real time    3.6854
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8257: real time    3.8541

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7184804E-02  (-0.7824509E-02)
 number of electron     895.9999550 magnetization 
 augmentation part      199.8591587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.3239  2.3239  1.8354  1.8354  1.6944  1.3754  1.3754  1.1802  1.0720  1.0720
  0.8562  0.8562  0.7956  0.7582  0.7582  0.6219  0.6219  0.6792  0.6792  0.6623
  0.4199  0.4199  0.2502  0.2644  0.4643  0.4643  0.4143  0.4143  0.4727  0.4479
  0.4479  0.3420  0.3420  0.4035  0.4035  0.3317  0.3597  0.3630

  free energy =  -0.142896044439E+04  energy without entropy=  -0.142889216161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0844
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3556: real time    3.3559
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5090: real time    3.5342

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3309834E-03  (-0.4364932E-03)
 number of electron     895.9999550 magnetization 
 augmentation part      199.8606684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.3202  2.3202  1.8416  1.8416  1.6096  1.4279  1.4279  1.2439  1.0646  1.0646
  0.9490  0.9490  0.7335  0.7335  0.8004  0.7796  0.7796  0.6065  0.6065  0.6225
  0.5158  0.5158  0.4268  0.4268  0.2402  0.4059  0.4059  0.2656  0.4568  0.4568
  0.3436  0.3436  0.4384  0.4384  0.4149  0.4149  0.3627  0.3627  0.3199

  free energy =  -0.142896077538E+04  energy without entropy=  -0.142889265153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1698(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0680
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2450: real time    2.2452
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3076: real time    2.3415

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3106207E-04  (-0.5231428E-04)
 number of electron     895.9999550 magnetization 
 augmentation part      199.8606684 magnetization 

  free energy =  -0.142896080644E+04  energy without entropy=  -0.142889266254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5646: real time    0.5650
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.40218-16832.55945-17286.32665  -238.20814  -431.66518  -277.52908
  Hartree  2589.42700  2818.43795  2541.13070  -177.55496  -394.97441  -202.38974
  E(xc)   -3996.19080 -3995.47687 -3992.21878     2.57930    -0.05612    -0.26016
  Local    2282.47162  1738.62097  2460.80622   399.59865   818.96995   479.73867
  n-local -2690.31018 -2690.31018 -2690.31018     0.00000     0.00000     0.00000
  augment  1407.22028  1407.22028  1407.22028     0.00000     0.00000     0.00000
  Kinetic 10525.59511 10515.83712 10521.11200     3.59538    -1.83632    -4.57311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.82064   -13.86165   -14.21789    -9.98976    -9.56208    -5.01342
  in kB      -5.55546    -9.84674   -10.09979    -7.09631    -6.79250    -3.56133
  external pressure =       -8.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.17 kB
  Total+kin.    13.008      12.144       5.347      -6.604      -4.335      -2.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.96080644 eV

  energy  without entropy=    -1428.89266254  energy(sigma->0) =    -1428.93809181
 
 d Force =-0.1758141E-01[-0.153E+00, 0.118E+00]  d Energy =-0.1827729E-01 0.696E-03
 d Force = 0.6655862E+01[ 0.437E+01, 0.894E+01]  d Ewald  = 0.6655122E+01 0.740E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.960806  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.562119 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5296: real time    0.6209
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4635.70       4570.59

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4628: real time   15.7731


--------------------------------------- Iteration   1699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0779
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6892: real time    3.6895
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8559

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2866410E-01  (-0.5001783E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8580131 magnetization 

  free energy =  -0.142898943948E+04  energy without entropy=  -0.142892824317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0600
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6363: real time    3.6367
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.7910

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7755979E-02  (-0.8414669E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8563014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.1947  2.0920  2.0920  1.9675  1.8604  1.4010  1.1736  1.1736  1.1692  0.7930
  0.7930  0.8063  0.6907  0.6907  0.5803  0.5803  0.6796  0.6796  0.6793  0.4764
  0.4764  0.4504  0.4504  0.5186  0.4704  0.4704  0.3687  0.3687  0.2701  0.2827
  0.3364  0.3364  0.4206  0.3343  0.3639  0.3639

  free energy =  -0.142899719546E+04  energy without entropy=  -0.142893543372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0683
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.3988: real time    3.3991
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5424: real time    3.5622

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3157681E-03  (-0.5059270E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8572655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.0854  2.0854  2.1209  1.9429  1.8769  1.5064  1.2231  1.2231  1.1400  0.8064
  0.8064  0.7673  0.6762  0.6762  0.7103  0.7103  0.5733  0.5733  0.6643  0.4465
  0.4465  0.4705  0.4705  0.2929  0.2929  0.5033  0.5033  0.2519  0.4764  0.3970
  0.3970  0.3485  0.3485  0.3188  0.4203  0.3494  0.3654

  free energy =  -0.142899751122E+04  energy without entropy=  -0.142893599395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1699(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0802
    SETDIJ:  cpu time    0.0240: real time    0.0258
     EDDAV:  cpu time    2.2324: real time    2.2334
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2918: real time    2.3410

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3500676E-04  (-0.5754254E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8572655 magnetization 

  free energy =  -0.142899754623E+04  energy without entropy=  -0.142893600898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5655: real time    0.5656
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.61108-16848.46417-17280.41693  -245.71144  -426.57405  -276.40584
  Hartree  2588.27806  2808.40220  2544.97952  -185.17311  -392.45508  -199.62921
  E(xc)   -3996.15991 -3995.35895 -3992.06721     2.63276    -0.07021    -0.44528
  Local    2281.95207  1764.25947  2451.53100   414.27942   812.45539   475.53247
  n-local -2690.70804 -2690.70804 -2690.70804     0.00000     0.00000     0.00000
  augment  1407.10308  1407.10308  1407.10308     0.00000     0.00000     0.00000
  Kinetic 10525.90312 10516.43196 10520.00797     3.60845    -2.24120    -4.43961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.87420   -13.96593   -15.20210   -10.36392    -8.88515    -5.38747
  in kB      -5.59350    -9.92081   -10.79894    -7.36210    -6.31164    -3.82704
  external pressure =       -8.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      9.91 kB
  Total+kin.    13.080      11.895       4.751      -6.754      -4.053      -2.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.99754623 eV

  energy  without entropy=    -1428.93600898  energy(sigma->0) =    -1428.97703381
 
 d Force = 0.3699402E-01[-0.978E-01, 0.172E+00]  d Energy = 0.3673979E-01 0.254E-03
 d Force = 0.8204579E+01[ 0.594E+01, 0.105E+02]  d Ewald  = 0.8203956E+01 0.624E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.997546  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.598859 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5334: real time    0.8374
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4639.64       4573.27

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.3769: real time   15.8730


--------------------------------------- Iteration   1700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0682
    SETDIJ:  cpu time    0.0247: real time    0.0347
     EDDAV:  cpu time    3.7104: real time    3.7108
       DOS:  cpu time    0.0017: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8357: real time    3.8778

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8490107E-01  (-0.5730424E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.8541142 magnetization 

  free energy =  -0.142908241230E+04  energy without entropy=  -0.142902620375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0772
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6302: real time    3.6306
       DOS:  cpu time    0.0019: real time    0.0055
    CHARGE:  cpu time    0.0586: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7649: real time    3.8066

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7895756E-02  (-0.8667977E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.8512131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.0743  2.0743  1.9964  1.9964  1.9490  1.6446  1.2771  1.2771  1.1375  0.8506
  0.8506  0.7808  0.7808  0.7493  0.7493  0.6703  0.6703  0.5607  0.5607  0.5550
  0.5550  0.5755  0.4931  0.4931  0.5034  0.5034  0.4203  0.4203  0.2582  0.2582
  0.3795  0.3795  0.3297  0.3297  0.3137  0.4007  0.4007  0.3656  0.3656

  free energy =  -0.142909030805E+04  energy without entropy=  -0.142903470968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4805: real time    3.4807
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6210: real time    3.6438

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3490657E-03  (-0.5246285E-03)
 number of electron     896.0000071 magnetization 
 augmentation part      199.8517962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.1776  2.1776  1.9663  1.9663  1.5666  1.4314  1.1926  1.1926  1.0494  0.8493
  0.8493  0.8279  0.5959  0.5959  0.6937  0.6937  0.6474  0.6474  0.5477  0.5477
  0.4493  0.4493  0.4444  0.4444  0.2604  0.2604  0.3382  0.3382  0.4707  0.4335
  0.4335  0.3540  0.3540  0.3818  0.3574

  free energy =  -0.142909065712E+04  energy without entropy=  -0.142903471574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1700(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0663
    SETDIJ:  cpu time    0.0258: real time    0.0264
     EDDAV:  cpu time    2.2495: real time    2.2498
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3110: real time    2.3432

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2265010E-04  (-0.6041862E-04)
 number of electron     896.0000071 magnetization 
 augmentation part      199.8517962 magnetization 

  free energy =  -0.142909067977E+04  energy without entropy=  -0.142903494362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5587: real time    0.5588
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.41043-16865.47851-17274.35747  -252.87094  -421.92389  -275.11177
  Hartree  2586.03012  2797.47604  2548.68145  -192.72988  -390.06235  -196.69999
  E(xc)   -3996.11437 -3995.21544 -3991.90909     2.66923    -0.09649    -0.61601
  Local    2283.01527  1791.71932  2442.03220   428.68648   806.68504   471.05091
  n-local -2690.90113 -2690.90113 -2690.90113     0.00000     0.00000     0.00000
  augment  1407.00733  1407.00733  1407.00733     0.00000     0.00000     0.00000
  Kinetic 10526.03613 10516.90785 10518.73994     3.64296    -2.69910    -4.34109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.96855   -14.11602   -16.33824   -10.60216    -8.09678    -5.71794
  in kB      -5.66053   -10.02743   -11.60600    -7.53133    -5.75162    -4.06179
  external pressure =       -9.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.59 kB
  Total+kin.    13.117      11.591       4.076      -6.850      -3.753      -2.715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.09067977 eV

  energy  without entropy=    -1429.03494362  energy(sigma->0) =    -1429.07210105
 
 d Force = 0.9329988E-01[-0.410E-01, 0.228E+00]  d Energy = 0.9313354E-01 0.166E-03
 d Force = 0.9754737E+01[ 0.750E+01, 0.120E+02]  d Ewald  = 0.9754255E+01 0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1207


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0115

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.090680  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.691992 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5263: real time    0.6065
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4641.33       4573.55

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4695: real time   15.7823


--------------------------------------- Iteration   1701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0574
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6703: real time    3.6707
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7962: real time    3.8182

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1422930E+00  (-0.5081262E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.8468723 magnetization 

  free energy =  -0.142923295009E+04  energy without entropy=  -0.142918179642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0598
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6611: real time    3.6613
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8145

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6754854E-02  (-0.7386863E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.8457233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.1547  2.1547  1.9626  1.9626  1.5464  1.3460  1.2341  1.2341  1.0148  1.0148
  0.8003  0.8003  0.9095  0.6014  0.6014  0.8447  0.7598  0.7598  0.5190  0.5190
  0.5337  0.5337  0.4424  0.4424  0.5286  0.2676  0.2676  0.3375  0.3375  0.4381
  0.4328  0.4328  0.3830  0.3830  0.3525  0.3525  0.3737

  free energy =  -0.142923970494E+04  energy without entropy=  -0.142918842040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0657
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3394: real time    3.3397
       DOS:  cpu time    0.0018: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4786: real time    3.5013

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2980635E-03  (-0.4281725E-03)
 number of electron     896.0000327 magnetization 
 augmentation part      199.8460717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.1563  2.1563  1.9702  1.9702  1.6589  1.3319  1.3319  1.1656  1.1656  0.8257
  0.8257  0.9833  0.9833  0.6002  0.6002  0.8444  0.7249  0.7249  0.5469  0.5469
  0.5835  0.5149  0.5149  0.4311  0.4311  0.2703  0.2703  0.3373  0.3373  0.4662
  0.3983  0.3983  0.3753  0.3753  0.3745  0.3745  0.4241  0.4109

  free energy =  -0.142924000301E+04  energy without entropy=  -0.142918872685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1701(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0683
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.1504: real time    2.1507
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2206: real time    2.2471

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2197729E-04  (-0.5001086E-04)
 number of electron     896.0000327 magnetization 
 augmentation part      199.8460717 magnetization 

  free energy =  -0.142924002498E+04  energy without entropy=  -0.142918863540E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0639: real time    0.0650
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.92776-16883.34367-17268.23684  -259.65245  -417.78002  -273.71268
  Hartree  2583.26110  2785.79867  2552.39241  -200.29363  -387.70486  -194.03664
  E(xc)   -3996.04481 -3995.03647 -3991.73682     2.69095    -0.13554    -0.77309
  Local    2285.23289  1820.68503  2432.30508   442.91897   801.60757   466.79333
  n-local -2690.88285 -2690.88285 -2690.88285     0.00000     0.00000     0.00000
  augment  1406.93793  1406.93793  1406.93793     0.00000     0.00000     0.00000
  Kinetic 10525.99075 10517.25631 10517.32719     3.68395    -3.19646    -4.26880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.06424   -14.21654   -17.52538   -10.65220    -7.20931    -5.99789
  in kB      -5.72850   -10.09883   -12.44930    -7.56688    -5.12119    -4.26065
  external pressure =       -9.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      9.28 kB
  Total+kin.    13.141      11.310       3.391      -6.855      -3.440      -2.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.24002498 eV

  energy  without entropy=    -1429.18863540  energy(sigma->0) =    -1429.22289512
 
 d Force = 0.1499020E+00[ 0.156E-01, 0.284E+00]  d Energy = 0.1493452E+00 0.557E-03
 d Force = 0.1126190E+02[ 0.900E+01, 0.135E+02]  d Ewald  = 0.1126156E+02 0.338E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.240025  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.841338 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5307: real time    0.5982
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4644.42       4568.34

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2397: real time   15.4810


--------------------------------------- Iteration   1702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0656
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7015: real time    3.7021
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8281: real time    3.8554

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1966726E+00  (-0.4528660E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8399624 magnetization 

  free energy =  -0.142943667562E+04  energy without entropy=  -0.142938774548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6834: real time    3.6837
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8208: real time    3.8454

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6918183E-02  (-0.7591458E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8384510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.2888  2.1653  2.1653  1.7858  1.6607  1.6607  1.1196  1.1196  0.9144  0.9144
  0.7003  0.7003  0.8203  0.8203  0.7671  0.7671  0.5399  0.5399  0.4598  0.4598
  0.5620  0.5221  0.5221  0.2647  0.2647  0.3970  0.3970  0.3365  0.3365  0.4079
  0.4079  0.3652  0.3652  0.4137  0.3841

  free energy =  -0.142944359380E+04  energy without entropy=  -0.142939458537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0722
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3507: real time    3.3510
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4885: real time    3.5163

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3375371E-03  (-0.4447205E-03)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8393463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.3153  2.1354  2.1354  1.7873  1.6834  1.6834  1.1272  1.1272  1.0060  0.9133
  0.9133  0.6964  0.6964  0.7867  0.7867  0.6711  0.6310  0.6310  0.5438  0.5438
  0.4558  0.4558  0.5617  0.5090  0.4045  0.4045  0.2628  0.2628  0.3734  0.3734
  0.3143  0.3143  0.4077  0.4077  0.3568  0.4066

  free energy =  -0.142944393134E+04  energy without entropy=  -0.142939490775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1702(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0691
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.2211: real time    2.2213
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2848: real time    2.3171

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1275235E-04  (-0.5845699E-04)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8393463 magnetization 

  free energy =  -0.142944394409E+04  energy without entropy=  -0.142939498697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5542: real time    0.5544
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.28078-16901.80355-17262.10133  -266.00914  -414.18237  -272.27713
  Hartree  2579.86707  2773.51497  2555.78851  -207.53162  -385.85106  -191.54482
  E(xc)   -3995.94939 -3994.82410 -3991.54953     2.69774    -0.18659    -0.91059
  Local    2288.77861  1850.71599  2422.65821   456.61013   797.71840   462.71757
  n-local -2690.63734 -2690.63734 -2690.63734     0.00000     0.00000     0.00000
  augment  1406.90474  1406.90474  1406.90474     0.00000     0.00000     0.00000
  Kinetic 10525.71108 10517.42561 10515.70210     3.71847    -3.75013    -4.21758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.23750   -14.33517   -18.86612   -10.51442    -6.25175    -6.23254
  in kB      -5.85158   -10.18311   -13.40170    -7.46900    -4.44098    -4.42734
  external pressure =       -9.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      8.91 kB
  Total+kin.    13.091      11.012       2.619      -6.772      -3.125      -3.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.44394409 eV

  energy  without entropy=    -1429.39498697  energy(sigma->0) =    -1429.42762505
 
 d Force = 0.2044411E+00[ 0.696E-01, 0.339E+00]  d Energy = 0.2039191E+00 0.522E-03
 d Force = 0.1267793E+02[ 0.104E+02, 0.149E+02]  d Ewald  = 0.1267769E+02 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.443944  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.045257 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5295: real time    0.6357
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4644.56       4572.70

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.3648: real time   15.6685


--------------------------------------- Iteration   1703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0678
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6710: real time    3.6713
       DOS:  cpu time    0.0019: real time    0.0035
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7986: real time    3.8292

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2465246E+00  (-0.4824816E-02)
 number of electron     896.0000293 magnetization 
 augmentation part      199.8326945 magnetization 

  free energy =  -0.142969045598E+04  energy without entropy=  -0.142964182932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.1293
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6441: real time    3.6660
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7847: real time    3.8913

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7744912E-02  (-0.8386706E-02)
 number of electron     896.0000293 magnetization 
 augmentation part      199.8273605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.3425  2.1424  2.1424  1.7326  1.7279  1.7279  1.2089  1.2089  0.9375  0.9375
  0.9995  0.9995  0.7635  0.7635  0.8020  0.6708  0.6708  0.7165  0.5582  0.5582
  0.4531  0.4531  0.4280  0.4280  0.5372  0.2599  0.2599  0.4559  0.4559  0.4650
  0.3690  0.3690  0.3964  0.3964  0.3962  0.3575  0.3130  0.3130

  free energy =  -0.142969820089E+04  energy without entropy=  -0.142964944886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.1037
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4733: real time    3.4736
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6105: real time    3.6703

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3372993E-03  (-0.5099284E-03)
 number of electron     896.0000293 magnetization 
 augmentation part      199.8288561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.3697  2.1624  2.1624  1.7672  1.7212  1.7212  1.1494  1.1494  1.0818  1.0818
  0.9659  0.9659  0.7373  0.7373  0.7032  0.7032  0.7567  0.7567  0.5232  0.5232
  0.4863  0.4863  0.3827  0.3827  0.5565  0.5565  0.2446  0.2649  0.2649  0.4424
  0.4424  0.3507  0.3507  0.3535  0.3892  0.3892  0.4700  0.4293  0.4293

  free energy =  -0.142969853819E+04  energy without entropy=  -0.142964965967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1703(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0621
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2431: real time    2.2434
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3084: real time    2.3331

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2703101E-04  (-0.6057448E-04)
 number of electron     896.0000293 magnetization 
 augmentation part      199.8288561 magnetization 

  free energy =  -0.142969856522E+04  energy without entropy=  -0.142964961750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.57415-16920.61310-17255.95785  -271.88221  -411.14861  -270.87341
  Hartree  2575.85096  2760.89067  2558.86888  -214.61634  -384.16211  -189.22724
  E(xc)   -3995.83662 -3994.59403 -3991.36021     2.68872    -0.24957    -1.02881
  Local    2293.70106  1881.24213  2413.04310   469.89761   794.62209   458.85928
  n-local -2690.12759 -2690.12759 -2690.12759     0.00000     0.00000     0.00000
  augment  1406.87113  1406.87113  1406.87113     0.00000     0.00000     0.00000
  Kinetic 10525.19554 10517.43989 10513.89168     3.74709    -4.34433    -4.18283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.55116   -14.52238   -20.40235   -10.16514    -5.28253    -6.45300
  in kB      -6.07439   -10.31609   -14.49298    -7.22089    -3.75249    -4.58394
  external pressure =      -10.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      8.44 kB
  Total+kin.    12.916      10.667       1.728      -6.583      -2.840      -3.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.69856522 eV

  energy  without entropy=    -1429.64961750  energy(sigma->0) =    -1429.68224931
 
 d Force = 0.2550005E+00[ 0.119E+00, 0.391E+00]  d Energy = 0.2546211E+00 0.379E-03
 d Force = 0.1395962E+02[ 0.117E+02, 0.162E+02]  d Ewald  = 0.1395946E+02 0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.698565  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.299878 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5310: real time    0.5885
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4646.25       4571.86

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.4392: real time   15.8032


--------------------------------------- Iteration   1704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0620
    SETDIJ:  cpu time    0.0240: real time    0.0244
     EDDAV:  cpu time    3.7119: real time    3.7125
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8389: real time    3.8639

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2913205E+00  (-0.4844214E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8187840 magnetization 

  free energy =  -0.142998985869E+04  energy without entropy=  -0.142993864155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0651
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7937: real time    3.8165

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7491018E-02  (-0.8140516E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8185377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2888  2.2888  1.8452  1.8452  1.4366  1.4366  1.2590  1.2590  1.1443  1.1443
  0.7823  0.7823  0.8006  0.8006  0.7723  0.5447  0.5447  0.4842  0.4842  0.5860
  0.4028  0.4028  0.2580  0.2580  0.2739  0.5364  0.4570  0.4570  0.3411  0.3916
  0.3916  0.3874  0.3874  0.4536  0.4378  0.3897

  free energy =  -0.142999734970E+04  energy without entropy=  -0.142994629521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0726
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4074: real time    3.4077
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5488: real time    3.5744

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3252258E-03  (-0.4928597E-03)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8185423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2843  2.2843  1.8440  1.8440  1.4729  1.4729  1.2490  1.2490  1.1284  1.1284
  0.8118  0.8118  0.8077  0.8077  0.7587  0.4663  0.4663  0.6538  0.5199  0.5199
  0.5114  0.5114  0.3872  0.3872  0.2444  0.2833  0.2833  0.4821  0.4821  0.3858
  0.3858  0.3389  0.4056  0.4056  0.3851  0.4554  0.4376

  free energy =  -0.142999767493E+04  energy without entropy=  -0.142994656393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1704(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0709
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1342: real time    2.1344
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1953: real time    2.2327

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2481064E-04  (-0.5357745E-04)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8185423 magnetization 

  free energy =  -0.142999769974E+04  energy without entropy=  -0.142994662429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.90199-16939.54062-17249.77381  -277.20602  -408.67230  -269.57223
  Hartree  2571.17367  2748.24238  2561.80103  -221.34622  -382.66828  -187.32100
  E(xc)   -3995.69995 -3994.33443 -3991.16069     2.66602    -0.32556    -1.12423
  Local    2300.26756  1911.88589  2403.42979   482.56631   792.30138   455.56820
  n-local -2689.42864 -2689.42864 -2689.42864     0.00000     0.00000     0.00000
  augment  1406.87711  1406.87711  1406.87711     0.00000     0.00000     0.00000
  Kinetic 10524.49790 10517.31683 10511.94078     3.74523    -4.97047    -4.16428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.84581   -14.61295   -21.94590    -9.57467    -4.33523    -6.61354
  in kB      -6.28369   -10.38043   -15.58945    -6.80145    -3.07957    -4.69798
  external pressure =      -10.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      7.99 kB
  Total+kin.    12.724      10.401       0.851      -6.267      -2.600      -3.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.99769974 eV

  energy  without entropy=    -1429.94662429  energy(sigma->0) =    -1429.98067459
 
 d Force = 0.2994914E+00[ 0.162E+00, 0.437E+00]  d Energy = 0.2991345E+00 0.357E-03
 d Force = 0.1507130E+02[ 0.128E+02, 0.174E+02]  d Ewald  = 0.1507120E+02 0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0182

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.997700  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.599012 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.7275
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36886.92 KBytes
  max/ min on nodes  :       4649.34       4575.38

    ORTHCH:  cpu time    0.2546: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time   15.3245: real time   15.7880


--------------------------------------- Iteration   1705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0740
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6934: real time    3.6937
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8209: real time    3.8573

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3262707E+00  (-0.6178744E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8106653 magnetization 

  free energy =  -0.143032394561E+04  energy without entropy=  -0.143026895832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0646
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6523: real time    3.6527
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8127

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8377475E-02  (-0.9044960E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8063445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2886  2.2886  1.8090  1.8090  1.5930  1.4419  1.4419  1.1454  1.1454  1.0874
  0.8719  0.8719  0.8234  0.8234  0.7878  0.7878  0.5446  0.5446  0.6222  0.6222
  0.5373  0.5373  0.3851  0.3851  0.2543  0.2543  0.3211  0.3211  0.3074  0.3665
  0.3665  0.4838  0.4838  0.3699  0.4575  0.4575  0.4597  0.4456  0.4127

  free energy =  -0.143033232309E+04  energy without entropy=  -0.143027736316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0654
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4389: real time    3.4392
       DOS:  cpu time    0.0019: real time    0.0247
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time    3.5751: real time    3.6348

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3508102E-03  (-0.5604825E-03)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8071198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2455  2.2455  1.7836  1.7836  1.4829  1.4829  1.0692  1.0692  0.9514  0.9514
  0.7398  0.7398  0.8407  0.8407  0.6090  0.6090  0.6635  0.6635  0.7021  0.5246
  0.5246  0.3986  0.3986  0.2741  0.2741  0.2796  0.3324  0.3324  0.4541  0.4541
  0.3899  0.3899  0.3728  0.3728  0.4198

  free energy =  -0.143033267390E+04  energy without entropy=  -0.143027767053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1705(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2397: real time    2.2598
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3054: real time    2.3519

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3216318E-04  (-0.7118589E-04)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8071198 magnetization 

  free energy =  -0.143033270606E+04  energy without entropy=  -0.143027765184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.34385-16958.37044-17243.48316  -281.91001  -406.72860  -268.44168
  Hartree  2565.65362  2735.39509  2564.55345  -227.61587  -381.46938  -185.54951
  E(xc)   -3995.54059 -3994.04907 -3990.95871     2.62956    -0.41030    -1.19958
  Local    2308.66246  1942.53578  2393.70529   494.40845   790.81472   452.55465
  n-local -2688.56594 -2688.56594 -2688.56594     0.00000     0.00000     0.00000
  augment  1406.90333  1406.90333  1406.90333     0.00000     0.00000     0.00000
  Kinetic 10523.61995 10517.04426 10509.90927     3.71946    -5.60007    -4.15444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.24249   -14.73849   -23.56795    -8.76841    -3.39364    -6.79056
  in kB      -6.56548   -10.46961   -16.74169    -6.22871    -2.41070    -4.82373
  external pressure =      -11.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      7.49 kB
  Total+kin.    12.422      10.126      -0.068      -5.839      -2.379      -3.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.33270606 eV

  energy  without entropy=    -1430.27765184  energy(sigma->0) =    -1430.31435466
 
 d Force = 0.3354391E+00[ 0.196E+00, 0.475E+00]  d Energy = 0.3350063E+00 0.433E-03
 d Force = 0.1598074E+02[ 0.136E+02, 0.183E+02]  d Ewald  = 0.1598063E+02 0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.332706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.934019 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5336: real time    0.5898
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4647.66       4575.80

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
     LOOP+:  cpu time   15.4354: real time   15.7311


--------------------------------------- Iteration   1706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1276
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6985: real time    3.7002
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8268: real time    3.9165

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3518989E+00  (-0.7151403E-02)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7989931 magnetization 

  free energy =  -0.143068457280E+04  energy without entropy=  -0.143062458178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0679
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6424: real time    3.6428
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.8042

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8790941E-02  (-0.9412966E-02)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7948762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.2423  2.2423  1.7630  1.7630  1.4274  1.4274  1.2045  1.2045  0.9853  0.9853
  0.9130  0.9130  0.7280  0.7280  0.7751  0.5880  0.5880  0.6504  0.6504  0.5747
  0.5747  0.4177  0.4177  0.4792  0.4792  0.2735  0.2735  0.3311  0.3311  0.2902
  0.4791  0.3721  0.3721  0.3891  0.3891  0.3560  0.4172

  free energy =  -0.143069336374E+04  energy without entropy=  -0.143063346482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0688
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3919: real time    3.3923
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5308: real time    3.5557

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4189895E-03  (-0.5590173E-03)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7962025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2346  2.2346  1.7577  1.7577  1.6170  1.3041  1.2616  1.2616  1.0059  1.0059
  0.9415  0.9415  0.6568  0.6568  0.7891  0.7513  0.7513  0.5667  0.5667  0.6149
  0.6149  0.3947  0.3947  0.5412  0.5412  0.4016  0.4016  0.3240  0.3240  0.2809
  0.2809  0.2905  0.3900  0.3900  0.3673  0.3673  0.4148  0.4351

  free energy =  -0.143069378273E+04  energy without entropy=  -0.143063375472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1706(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0687
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2276: real time    2.2286
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3020: real time    2.3258

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4100036E-04  (-0.6452170E-04)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7962025 magnetization 

  free energy =  -0.143069382373E+04  energy without entropy=  -0.143063395072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.96513-16976.90899-17236.99463  -285.92412  -405.27352  -267.54878
  Hartree  2559.49220  2722.48059  2567.19272  -233.63115  -380.40658  -184.18013
  E(xc)   -3995.35585 -3993.74309 -3990.75925     2.57747    -0.50606    -1.25513
  Local    2318.78522  1972.90903  2383.75647   505.54995   789.88773   450.16629
  n-local -2687.56164 -2687.56164 -2687.56164     0.00000     0.00000     0.00000
  augment  1406.95759  1406.95759  1406.95759     0.00000     0.00000     0.00000
  Kinetic 10522.56932 10516.64807 10507.84282     3.67815    -6.22224    -4.14764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.70978   -14.84992   -25.19740    -7.74971    -2.52068    -6.96539
  in kB      -6.89742   -10.54876   -17.89918    -5.50507    -1.79058    -4.94792
  external pressure =      -11.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      6.98 kB
  Total+kin.    12.029       9.881      -0.978      -5.296      -2.212      -3.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.69382373 eV

  energy  without entropy=    -1430.63395072  energy(sigma->0) =    -1430.67386606
 
 d Force = 0.3614705E+00[ 0.220E+00, 0.503E+00]  d Energy = 0.3611177E+00 0.353E-03
 d Force = 0.1667132E+02[ 0.143E+02, 0.190E+02]  d Ewald  = 0.1667117E+02 0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.693824  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.295136 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5358: real time    0.6510
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4646.39       4577.62

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.4003: real time   15.7868


--------------------------------------- Iteration   1707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6990: real time    3.6995
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8590

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3689534E+00  (-0.5370016E-02)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7879248 magnetization 

  free energy =  -0.143106273609E+04  energy without entropy=  -0.143099778399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0800
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6447: real time    3.6450
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.8193

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7360379E-02  (-0.7956812E-02)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7837031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.3224  2.1683  1.7980  1.5539  1.3373  1.2815  1.2815  0.9809  0.9809  0.9782
  0.8478  0.8478  0.5926  0.5926  0.8449  0.7600  0.7600  0.5567  0.5567  0.4288
  0.4288  0.3092  0.3092  0.2579  0.4773  0.4773  0.3836  0.3836  0.3195  0.3195
  0.3483  0.3945  0.3945  0.4033  0.4033

  free energy =  -0.143107009647E+04  energy without entropy=  -0.143100528062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0648
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4289: real time    3.4292
       DOS:  cpu time    0.0025: real time    0.0143
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5599: real time    3.5998

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3376037E-03  (-0.4847754E-03)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7846707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.3247  2.1650  1.7573  1.5578  1.3495  1.2983  1.2983  1.0272  0.9754  0.9754
  0.8630  0.8630  0.6212  0.6212  0.8518  0.7939  0.7939  0.4869  0.4869  0.4517
  0.4517  0.5099  0.5099  0.2614  0.3085  0.3085  0.4472  0.4472  0.3837  0.3837
  0.3348  0.3348  0.3765  0.3765  0.3964  0.3496

  free energy =  -0.143107043408E+04  energy without entropy=  -0.143100548797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1707(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1872: real time    2.1874
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2479: real time    2.2855

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2763208E-04  (-0.5564920E-04)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7846707 magnetization 

  free energy =  -0.143107046171E+04  energy without entropy=  -0.143100562456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.81110-16994.98769-17230.20243  -289.18399  -404.25063  -266.95690
  Hartree  2552.56986  2710.11502  2569.89407  -238.97031  -379.72091  -182.99076
  E(xc)   -3995.14889 -3993.42337 -3990.56972     2.50759    -0.61035    -1.29113
  Local    2330.89325  2002.27797  2373.40248   515.48708   789.69633   448.22546
  n-local -2686.42859 -2686.42859 -2686.42859     0.00000     0.00000     0.00000
  augment  1407.03593  1407.03593  1407.03593     0.00000     0.00000     0.00000
  Kinetic 10521.30876 10516.11760 10505.77581     3.61303    -6.81427    -4.12605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.21227   -14.92461   -26.72393    -6.54659    -1.69984    -7.13938
  in kB      -7.25437   -10.60182   -18.98357    -4.65043    -1.20749    -5.07152
  external pressure =      -12.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      6.48 kB
  Total+kin.    11.567       9.688      -1.803      -4.655      -2.075      -3.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.07046171 eV

  energy  without entropy=    -1431.00562456  energy(sigma->0) =    -1431.04884933
 
 d Force = 0.3768581E+00[ 0.233E+00, 0.520E+00]  d Energy = 0.3766380E+00 0.220E-03
 d Force = 0.1713226E+02[ 0.147E+02, 0.195E+02]  d Ewald  = 0.1713204E+02 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.070462  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.671774 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5418: real time    0.5956
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4647.38       4574.81

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.3736: real time   15.6971


--------------------------------------- Iteration   1708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0667
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7647: real time    3.7650
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9219

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3743947E+00  (-0.5540583E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7771237 magnetization 

  free energy =  -0.143144482882E+04  energy without entropy=  -0.143137592194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0720
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6610: real time    3.6613
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.8272

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7392105E-02  (-0.8028728E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7722145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.3256  2.1892  1.8922  1.5323  1.4255  1.4255  1.3548  0.9714  0.9714  1.0159
  0.9310  0.9310  0.7813  0.7813  0.7642  0.7642  0.5219  0.5219  0.5817  0.5817
  0.6345  0.4437  0.4437  0.5204  0.3212  0.3212  0.2725  0.3836  0.3836  0.3119
  0.3119  0.3468  0.3468  0.3539  0.4238  0.4238  0.3942  0.4301

  free energy =  -0.143145222092E+04  energy without entropy=  -0.143138334803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0720
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3623: real time    3.3627
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4928: real time    3.5287

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3584712E-03  (-0.4704993E-03)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7737466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.3111  2.1896  1.8978  1.4725  1.4725  1.4251  1.4251  1.1437  1.1437  0.9549
  0.9549  0.5660  0.5660  0.9116  0.9116  0.7534  0.7534  0.7610  0.7610  0.5643
  0.5643  0.4114  0.4114  0.4184  0.4184  0.5034  0.3282  0.3282  0.2694  0.3783
  0.3783  0.3391  0.3391  0.3365  0.3365  0.3535  0.4026  0.4026  0.4349

  free energy =  -0.143145257940E+04  energy without entropy=  -0.143138371852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1708(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0887
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2579: real time    2.2581
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3220: real time    2.3742

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3644729E-04  (-0.5818177E-04)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7737466 magnetization 

  free energy =  -0.143145261584E+04  energy without entropy=  -0.143138375237E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.90550-17012.46388-17222.99669  -291.63755  -403.59500  -266.72306
  Hartree  2544.61720  2698.00324  2572.72500  -243.91152  -378.94363  -182.03757
  E(xc)   -3994.92278 -3993.09588 -3990.39954     2.42571    -0.72498    -1.30548
  Local    2345.22910  2030.77111  2362.42278   524.43731   789.64917   446.85393
  n-local -2685.21533 -2685.21533 -2685.21533     0.00000     0.00000     0.00000
  augment  1407.11903  1407.11903  1407.11903     0.00000     0.00000     0.00000
  Kinetic 10519.88738 10515.51112 10503.81536     3.50869    -7.35526    -4.09089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.82238   -15.00207   -28.16087    -5.17736    -0.96968    -7.30307
  in kB      -7.68777   -10.65685   -20.00430    -3.67778    -0.68882    -5.18779
  external pressure =      -12.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      5.98 kB
  Total+kin.    10.984       9.521      -2.556      -3.921      -1.986      -3.889


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.45261584 eV

  energy  without entropy=    -1431.38375237  energy(sigma->0) =    -1431.42966135
 
 d Force = 0.3821988E+00[ 0.237E+00, 0.528E+00]  d Energy = 0.3821541E+00 0.447E-04
 d Force = 0.1736503E+02[ 0.149E+02, 0.198E+02]  d Ewald  = 0.1736468E+02 0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.452616  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.053928 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5404: real time    0.5924
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4649.20       4575.80

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4594: real time   15.7369


--------------------------------------- Iteration   1709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1321
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6977: real time    3.6982
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8280: real time    3.9202

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3723693E+00  (-0.4742124E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7653989 magnetization 

  free energy =  -0.143182494873E+04  energy without entropy=  -0.143175376979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0755
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6590: real time    3.6594
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8004: real time    3.8294

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6369134E-02  (-0.6998948E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7595145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.2528  2.0250  1.7937  1.7937  1.6285  1.3508  1.3508  1.2115  1.2115  0.6257
  0.6257  0.8629  0.8629  0.8010  0.7281  0.7281  0.7060  0.7060  0.4603  0.4603
  0.5338  0.4019  0.4019  0.4311  0.4311  0.4504  0.3478  0.3478  0.3043  0.3043
  0.3186  0.3186  0.3722  0.3722  0.3844  0.3844

  free energy =  -0.143183131787E+04  energy without entropy=  -0.143176011513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4227: real time    3.4231
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5528: real time    3.5888

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2979580E-03  (-0.4189885E-03)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7618146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.2636  2.0302  1.9036  1.7330  1.7330  1.3274  1.3274  1.2293  1.2293  0.8477
  0.8477  0.5657  0.5657  0.8233  0.7474  0.7474  0.7159  0.7159  0.4871  0.4871
  0.5501  0.5501  0.2584  0.2584  0.4039  0.4039  0.3428  0.3428  0.4434  0.4434
  0.4763  0.3282  0.3282  0.3521  0.3920  0.3920  0.3952

  free energy =  -0.143183161582E+04  energy without entropy=  -0.143176063541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1709(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0774
    SETDIJ:  cpu time    0.0255: real time    0.0263
     EDDAV:  cpu time    2.2021: real time    2.2023
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2655: real time    2.3083

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2705792E-04  (-0.4845353E-04)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7618146 magnetization 

  free energy =  -0.143183164288E+04  energy without entropy=  -0.143176065817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5556: real time    0.5561
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0638: real time    0.0666
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.24775-17029.22398-17215.27475  -293.24716  -403.23559  -266.89655
  Hartree  2536.33571  2686.55439  2575.59710  -248.24619  -378.31471  -181.36321
  E(xc)   -3994.68344 -3992.77024 -3990.26132     2.33386    -0.85376    -1.30166
  Local    2361.15231  2057.91619  2350.87793   532.14511   789.87843   446.13502
  n-local -2683.95761 -2683.95761 -2683.95761     0.00000     0.00000     0.00000
  augment  1407.19152  1407.19152  1407.19152     0.00000     0.00000     0.00000
  Kinetic 10518.28509 10514.79324 10501.99964     3.35838    -7.81664    -4.03623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.55565   -15.12798   -29.45897    -3.65600    -0.34229    -7.46262
  in kB      -8.20865   -10.74628   -20.92642    -2.59707    -0.24315    -5.30114
  external pressure =      -13.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      5.47 kB
  Total+kin.    10.270       9.349      -3.202      -3.098      -1.946      -4.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.83164288 eV

  energy  without entropy=    -1431.76065817  energy(sigma->0) =    -1431.80798131
 
 d Force = 0.3790339E+00[ 0.233E+00, 0.526E+00]  d Energy = 0.3790270E+00 0.690E-05
 d Force = 0.1738065E+02[ 0.149E+02, 0.198E+02]  d Ewald  = 0.1738020E+02 0.458E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1226


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.831643  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.432955 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5360: real time    0.6023
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4655.95       4573.83

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4045: real time   15.7840


--------------------------------------- Iteration   1710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0649
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7241: real time    3.7244
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8513: real time    3.8782

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3616443E+00  (-0.4978188E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7517285 magnetization 

  free energy =  -0.143219326016E+04  energy without entropy=  -0.143212247911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0751
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6329: real time    3.6332
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8019

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6717782E-02  (-0.7413443E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7483533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2723  2.0714  1.9287  1.8522  1.4516  1.4516  1.3665  1.3665  1.2418  0.9807
  0.9807  0.9254  0.6037  0.6037  0.8086  0.8086  0.7284  0.7284  0.6744  0.6744
  0.4614  0.4614  0.4162  0.4162  0.4830  0.4431  0.4431  0.2623  0.4006  0.4006
  0.3530  0.3530  0.2874  0.3291  0.3291  0.3868  0.3868  0.3858  0.3523

  free energy =  -0.143219997794E+04  energy without entropy=  -0.143212950440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0724
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3471: real time    3.3474
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4761: real time    3.5142

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2610248E-03  (-0.4376228E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7483759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2801  2.0982  1.8786  1.8786  1.6405  1.3925  1.3925  1.0212  1.0212  0.9030
  0.9030  0.8453  0.8453  0.6443  0.6443  0.4154  0.4154  0.6599  0.6599  0.4471
  0.4471  0.5058  0.5058  0.4240  0.4240  0.2781  0.2781  0.3221  0.3221  0.3714
  0.3714  0.3802  0.3802  0.3962  0.3962

  free energy =  -0.143220023897E+04  energy without entropy=  -0.143212963097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1710(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0698
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2722: real time    2.2725
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3359: real time    2.3702

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2259604E-04  (-0.6316235E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7483759 magnetization 

  free energy =  -0.143220026156E+04  energy without entropy=  -0.143212979015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5524: real time    0.5526
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.80894-17045.18222-17206.94935  -293.99348  -403.09929  -267.51547
  Hartree  2527.23114  2675.61466  2578.49135  -251.91274  -377.77853  -180.93927
  E(xc)   -3994.43041 -3992.45897 -3990.15667     2.24103    -0.98936    -1.27407
  Local    2379.07444  2083.71115  2338.69391   538.49231   790.25610   446.11352
  n-local -2682.65854 -2682.65854 -2682.65854     0.00000     0.00000     0.00000
  augment  1407.25654  1407.25654  1407.25654     0.00000     0.00000     0.00000
  Kinetic 10516.54734 10514.02359 10500.37057     3.13568    -8.22743    -3.97743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.41990   -15.32527   -30.58366    -2.03720     0.16149    -7.59272
  in kB      -8.82258   -10.88643   -21.72536    -1.44714     0.11472    -5.39355
  external pressure =      -13.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.95 kB
  Total+kin.     9.422       9.154      -3.719      -2.217      -1.961      -4.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20026156 eV

  energy  without entropy=    -1432.12979015  energy(sigma->0) =    -1432.17677109
 
 d Force = 0.3690594E+00[ 0.222E+00, 0.516E+00]  d Energy = 0.3686187E+00 0.441E-03
 d Force = 0.1719527E+02[ 0.147E+02, 0.197E+02]  d Ewald  = 0.1719467E+02 0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.200262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.801574 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5383: real time    0.5934
    FEWALD:  cpu time    0.0087: real time    0.0101

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4654.12       4575.80

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3869: real time   15.6576


--------------------------------------- Iteration   1711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7596: real time    3.7600
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8885: real time    3.9284

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3462372E+00  (-0.5215595E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7390361 magnetization 

  free energy =  -0.143254647620E+04  energy without entropy=  -0.143247926156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0655
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6696: real time    3.6699
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8286

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6877084E-02  (-0.7543052E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7387735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2386  2.2386  1.8722  1.8722  1.6417  1.4583  1.4583  1.0260  1.0260  0.9530
  0.9530  0.8191  0.8191  0.8845  0.5304  0.5304  0.6882  0.6882  0.4695  0.4695
  0.5288  0.5135  0.5135  0.4610  0.4610  0.3844  0.3844  0.4156  0.4156  0.2678
  0.2848  0.3342  0.3342  0.3251  0.3251  0.4012  0.3902

  free energy =  -0.143255335328E+04  energy without entropy=  -0.143248596430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0679
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4953: real time    3.4955
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6248: real time    3.6581

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3016444E-03  (-0.4704892E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7372074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2423  2.2423  1.8993  1.8993  1.6666  1.4934  1.4934  1.0456  1.0456  0.9394
  0.9394  0.8791  0.8791  0.8488  0.5705  0.5705  0.6581  0.6581  0.6524  0.4880
  0.4880  0.3578  0.3578  0.5057  0.5057  0.4604  0.4604  0.2698  0.2799  0.3136
  0.3136  0.3823  0.3823  0.4060  0.4060  0.3731  0.3731  0.3903

  free energy =  -0.143255365493E+04  energy without entropy=  -0.143248640008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1711(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0821
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1846: real time    2.1848
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2639: real time    2.2946

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.8950432E-05  (-0.5403213E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7372074 magnetization 

  free energy =  -0.143255366388E+04  energy without entropy=  -0.143248629646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5625: real time    0.5627
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.53133-17060.28105-17197.95836  -293.87856  -403.11537  -268.60471
  Hartree  2517.62834  2665.22057  2581.85255  -254.89260  -377.32551  -180.79304
  E(xc)   -3994.16197 -3992.15578 -3990.08356     2.14668    -1.13900    -1.22663
  Local    2398.65574  2108.13258  2325.35613   543.39902   790.62803   446.82498
  n-local -2681.37234 -2681.37234 -2681.37234     0.00000     0.00000     0.00000
  augment  1407.32444  1407.32444  1407.32444     0.00000     0.00000     0.00000
  Kinetic 10514.72381 10513.19328 10498.96470     2.83633    -8.53886    -3.89340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.36478   -15.56977   -31.54793    -0.38912     0.50929    -7.69280
  in kB      -9.49378   -11.06011   -22.41033    -0.27642     0.36178    -5.46465
  external pressure =      -14.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.44 kB
  Total+kin.     8.478       8.955      -4.115      -1.319      -2.049      -4.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.55366388 eV

  energy  without entropy=    -1432.48629646  energy(sigma->0) =    -1432.53120807
 
 d Force = 0.3539449E+00[ 0.207E+00, 0.501E+00]  d Energy = 0.3534023E+00 0.543E-03
 d Force = 0.1683053E+02[ 0.143E+02, 0.193E+02]  d Ewald  = 0.1682985E+02 0.680E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.553664  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.154976 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5352: real time    0.5869
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4655.25       4575.94

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5300: real time   15.7776


--------------------------------------- Iteration   1712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1012
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7923: real time    3.7926
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9187: real time    3.9826

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3267855E+00  (-0.5602959E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7299237 magnetization 

  free energy =  -0.143288044042E+04  energy without entropy=  -0.143281813701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0664
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6873: real time    3.6876
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8267: real time    3.8497

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7508604E-02  (-0.8204198E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7282592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2119  2.0537  1.7798  1.7798  1.5959  1.4524  1.4524  1.0417  1.0417  0.9404
  0.9404  0.8433  0.7873  0.7873  0.6497  0.6497  0.5116  0.5116  0.3957  0.3957
  0.3125  0.3125  0.4895  0.4895  0.4243  0.4243  0.4932  0.4290  0.4290  0.3682
  0.3682  0.2943  0.3245  0.3245  0.3525

  free energy =  -0.143288794902E+04  energy without entropy=  -0.143282583397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0635
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4200: real time    3.4203
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5576: real time    3.5783

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3532131E-03  (-0.4911666E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7288263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1874  2.0511  1.7663  1.7663  1.4987  1.4987  1.5787  1.0528  1.0528  0.9759
  0.9759  0.8757  0.8757  0.6961  0.6961  0.7310  0.5809  0.5809  0.3047  0.3047
  0.4201  0.4201  0.2697  0.2855  0.3192  0.3494  0.3494  0.4650  0.4650  0.4344
  0.4344  0.4343  0.4343  0.3924  0.4711  0.4711

  free energy =  -0.143288830223E+04  energy without entropy=  -0.143282639605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1712(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0631
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2432: real time    2.2434
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3064: real time    2.3338

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2435536E-04  (-0.6594223E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7288263 magnetization 

  free energy =  -0.143288832659E+04  energy without entropy=  -0.143282642389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.32248-17074.49177-17188.26483  -292.92245  -403.21916  -270.17536
  Hartree  2507.40682  2655.77223  2585.43982  -257.06761  -376.67622  -180.93175
  E(xc)   -3993.87542 -3991.85882 -3990.03157     2.05607    -1.29801    -1.16010
  Local    2420.02516  2130.87183  2311.28868   546.75304   790.70162   448.27966
  n-local -2680.18338 -2680.18338 -2680.18338     0.00000     0.00000     0.00000
  augment  1407.42278  1407.42278  1407.42278     0.00000     0.00000     0.00000
  Kinetic 10512.93688 10512.34113 10497.81071     2.43550    -8.76998    -3.77552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.22112   -15.75749   -32.14928     1.25455     0.73825    -7.76307
  in kB     -10.10209   -11.19346   -22.83750     0.89118     0.52442    -5.51456
  external pressure =      -14.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.05 kB
  Total+kin.     7.564       8.821      -4.249      -0.419      -2.182      -4.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88832659 eV

  energy  without entropy=    -1432.82642389  energy(sigma->0) =    -1432.86769236
 
 d Force = 0.3353086E+00[ 0.188E+00, 0.482E+00]  d Energy = 0.3346627E+00 0.646E-03
 d Force = 0.1630889E+02[ 0.138E+02, 0.188E+02]  d Ewald  = 0.1630812E+02 0.775E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.888327  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.489639 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5308: real time    0.6319
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4652.86       4582.83

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5413: real time   15.8511


--------------------------------------- Iteration   1713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0640
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7447: real time    3.7451
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8737: real time    3.8981

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3052350E+00  (-0.6078585E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7245804 magnetization 

  free energy =  -0.143319353726E+04  energy without entropy=  -0.143313799315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1316
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6602: real time    3.6612
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8347: real time    3.8872

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8132974E-02  (-0.8758392E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7196315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.1801  2.0430  1.7800  1.7800  1.6327  1.5201  1.5201  1.1781  1.1781  0.9378
  0.9378  0.8828  0.8828  0.7555  0.7555  0.6852  0.6852  0.7165  0.3562  0.3562
  0.4336  0.4336  0.4841  0.4841  0.5315  0.5315  0.3652  0.3652  0.4792  0.4126
  0.4126  0.2874  0.2874  0.3400  0.3400  0.3497  0.3497  0.3719

  free energy =  -0.143320167023E+04  energy without entropy=  -0.143314600507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0623
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4476: real time    3.4479
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5803: real time    3.6038

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3602443E-03  (-0.5395994E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7205696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1834  2.0065  2.0065  1.6387  1.6387  1.5174  1.5174  1.1691  1.1691  0.9978
  0.9978  0.8578  0.8578  0.7840  0.7840  0.6876  0.6876  0.7447  0.4630  0.4630
  0.2859  0.2859  0.5693  0.4532  0.4532  0.5240  0.4776  0.4776  0.2812  0.2812
  0.4283  0.4283  0.3464  0.3464  0.3435  0.3435  0.4553  0.4002  0.4002

  free energy =  -0.143320203048E+04  energy without entropy=  -0.143314634152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1713(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0682
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2996: real time    2.2998
       DOS:  cpu time    0.0021: real time    0.4285
    --------------------------------------------
      LOOP:  cpu time    2.3685: real time    2.8426

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4728505E-04  (-0.6684240E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7205696 magnetization 

  free energy =  -0.143320207776E+04  energy without entropy=  -0.143314632304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.05530-17087.81044-17177.86598  -291.16427  -403.35197  -272.22386
  Hartree  2496.94427  2646.84427  2589.64717  -258.41736  -376.22320  -181.25509
  E(xc)   -3993.57250 -3991.56677 -3989.99007     1.96943    -1.46518    -1.07176
  Local    2442.60438  2152.31888  2296.03647   548.49460   790.80327   450.36277
  n-local -2679.11858 -2679.11858 -2679.11858     0.00000     0.00000     0.00000
  augment  1407.55720  1407.55720  1407.55720     0.00000     0.00000     0.00000
  Kinetic 10511.31032 10511.50536 10496.86806     1.95845    -8.92265    -3.62707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.96169   -15.90157   -32.49722     2.84084     0.84027    -7.81502
  in kB     -10.62816   -11.29581   -23.08466     2.01801     0.59689    -5.55146
  external pressure =      -15.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.75 kB
  Total+kin.     6.703       8.742      -4.200       0.454      -2.363      -4.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.20207776 eV

  energy  without entropy=    -1433.14632304  energy(sigma->0) =    -1433.18349285
 
 d Force = 0.3139133E+00[ 0.167E+00, 0.461E+00]  d Energy = 0.3137512E+00 0.162E-03
 d Force = 0.1565299E+02[ 0.131E+02, 0.182E+02]  d Ewald  = 0.1565216E+02 0.828E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1608


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.202078  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.803390 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5267: real time    0.5959
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4653.42       4584.66

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5958: real time   16.3935


--------------------------------------- Iteration   1714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0693
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7933: real time    3.7937
       DOS:  cpu time    0.0020: real time    1.4881
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9249: real time    5.4399

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2845030E+00  (-0.4413314E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7184238 magnetization 

  free energy =  -0.143348653347E+04  energy without entropy=  -0.143343557982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.3187
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6777: real time    3.6782
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8110: real time    4.0919

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6038932E-02  (-0.7205227E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7140546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.0212  2.0212  1.9977  1.7899  1.4329  1.4045  1.4045  1.1035  1.0128  1.0128
  0.9219  0.9219  0.8753  0.8753  0.7499  0.7499  0.6027  0.6027  0.4920  0.4920
  0.4497  0.4497  0.4841  0.4841  0.2684  0.2684  0.3828  0.3828  0.2849  0.4283
  0.4283  0.3714  0.3714  0.3441  0.3441  0.4012

  free energy =  -0.143349257240E+04  energy without entropy=  -0.143344176707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0945
    SETDIJ:  cpu time    0.0251: real time    0.0266
     EDDAV:  cpu time    3.6522: real time    3.6525
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8420

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3188573E-03  (-0.5703538E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7146561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.0212  2.0212  2.0826  2.0422  1.4349  1.4349  1.3277  1.3277  1.0441  1.0441
  0.9448  0.9448  0.7615  0.7615  0.7585  0.7585  0.6716  0.6716  0.5136  0.5136
  0.4465  0.4465  0.3301  0.3301  0.4818  0.4818  0.2603  0.4916  0.3061  0.3061
  0.3874  0.3874  0.3970  0.3970  0.3536  0.3618  0.3618

  free energy =  -0.143349289126E+04  energy without entropy=  -0.143344246253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1714(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0625
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.9979: real time    2.9982
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.1355: real time    3.1546

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.4786375E-04  (-0.1289653E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7136581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.3406  2.0075  1.8841  1.8841  1.4615  1.4615  1.4280  1.3566  1.0719  1.0719
  0.9719  0.9719  0.7962  0.7962  0.8895  0.8895  0.7070  0.7070  0.5155  0.5155
  0.5039  0.5039  0.4426  0.4426  0.2825  0.2825  0.2602  0.4748  0.4748  0.4228
  0.4228  0.3036  0.3036  0.3604  0.3604  0.3663  0.4027  0.4027

  free energy =  -0.143349284339E+04  energy without entropy=  -0.143344219968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1714(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0640
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2314: real time    2.2316
       DOS:  cpu time    0.0019: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2951: real time    2.3253

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.5014944E-04  (-0.5013395E-04)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7136581 magnetization 

  free energy =  -0.143349279325E+04  energy without entropy=  -0.143344215182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.2012: real time    0.2013
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0082: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.56640-17100.25842-17166.78768  -288.65725  -403.46067  -274.72830
  Hartree  2485.96080  2638.80539  2594.22766  -259.20013  -375.59260  -181.64734
  E(xc)   -3993.29286 -3991.31633 -3990.00187     1.89630    -1.62955    -0.96356
  Local    2466.43626  2172.03841  2279.74955   548.89780   790.50105   452.88971
  n-local -2678.11544 -2678.11544 -2678.11544     0.00000     0.00000     0.00000
  augment  1407.64301  1407.64301  1407.64301     0.00000     0.00000     0.00000
  Kinetic 10509.80694 10510.61687 10496.02744     1.38700    -9.02373    -3.43106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.75916   -16.21800   -32.88880     4.32372     0.79450    -7.88055
  in kB     -11.19465   -11.52059   -23.36283     3.07139     0.56438    -5.59802
  external pressure =      -15.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.39 kB
  Total+kin.     5.778       8.561      -4.180       1.274      -2.605      -4.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.49279325 eV

  energy  without entropy=    -1433.44215182  energy(sigma->0) =    -1433.47591277
 
 d Force = 0.2906630E+00[ 0.144E+00, 0.437E+00]  d Energy = 0.2907155E+00-0.525E-04
 d Force = 0.1488204E+02[ 0.123E+02, 0.174E+02]  d Ewald  = 0.1488115E+02 0.885E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.492793  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.094106 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5301: real time    0.5942
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4654.55       4590.28

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   18.8964: real time   20.9774


--------------------------------------- Iteration   1715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7243: real time    3.7246
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8507: real time    3.8771

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2592217E+00  (-0.4206198E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7057151 magnetization 

  free energy =  -0.143375206507E+04  energy without entropy=  -0.143370368759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0660
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6430: real time    3.6433
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7736: real time    3.8044

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6255649E-02  (-0.7240623E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7014444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1860  2.1860  1.8919  1.8919  1.4195  1.3614  1.3614  1.0648  1.0648  0.9116
  0.9116  0.8644  0.8644  0.7661  0.6687  0.6687  0.6552  0.4390  0.4390  0.5395
  0.5395  0.2692  0.2692  0.3175  0.3175  0.4257  0.4257  0.4524  0.4524  0.3156
  0.3156  0.4417  0.4417  0.3877  0.3877

  free energy =  -0.143375832071E+04  energy without entropy=  -0.143370991642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0664
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3954: real time    3.3957
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5247: real time    3.5559

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2608589E-03  (-0.4554149E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7031567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.1787  2.1787  1.8918  1.8918  1.8684  1.4075  1.2430  0.9361  0.9361  1.0075
  1.0075  0.9048  0.9048  0.7661  0.6157  0.6157  0.6537  0.6537  0.5259  0.5259
  0.4169  0.4169  0.2633  0.2633  0.4794  0.4794  0.4354  0.4354  0.2921  0.3236
  0.3236  0.3270  0.3920  0.3920  0.4086  0.4086

  free energy =  -0.143375858157E+04  energy without entropy=  -0.143371038761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1715(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0637
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2117: real time    2.2119
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2830: real time    2.3030

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1335439E-04  (-0.5209775E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7031567 magnetization 

  free energy =  -0.143375859493E+04  energy without entropy=  -0.143371026243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5572: real time    0.5587
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.65814-17111.87746-17155.08819  -285.46660  -403.49774  -277.65027
  Hartree  2474.93738  2631.01626  2599.01388  -259.05252  -374.56588  -182.19720
  E(xc)   -3993.03642 -3991.11156 -3990.04115     1.82860    -1.79372    -0.83784
  Local    2490.80500  2190.66460  2262.74043   547.50037   789.50536   455.92784
  n-local -2677.23933 -2677.23933 -2677.23933     0.00000     0.00000     0.00000
  augment  1407.69387  1407.69387  1407.69387     0.00000     0.00000     0.00000
  Kinetic 10508.58370 10509.76766 10495.25588     0.80028    -9.06023    -3.18885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.54543   -16.71742   -33.29608     5.61012     0.58779    -7.94632
  in kB     -11.75318   -11.87536   -23.65214     3.98520     0.41754    -5.64473
  external pressure =      -15.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.98 kB
  Total+kin.     4.845       8.265      -4.170       1.983      -2.917      -4.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.75859493 eV

  energy  without entropy=    -1433.71026243  energy(sigma->0) =    -1433.74248409
 
 d Force = 0.2659144E+00[ 0.119E+00, 0.412E+00]  d Energy = 0.2658017E+00 0.113E-03
 d Force = 0.1401215E+02[ 0.115E+02, 0.166E+02]  d Ewald  = 0.1401127E+02 0.874E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.758595  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.359908 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5276: real time    0.6257
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36877.50 KBytes
  max/ min on nodes  :       4653.56       4587.75

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3666: real time   15.6467


--------------------------------------- Iteration   1716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0785
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7593: real time    3.7596
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8871: real time    3.9285

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2322414E+00  (-0.3930790E-02)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6949970 magnetization 

  free energy =  -0.143399082295E+04  energy without entropy=  -0.143394076282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0804
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6720: real time    3.6723
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8467

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6331390E-02  (-0.7052348E-02)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6930956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2096  2.2096  1.9814  1.9814  1.4880  1.4880  1.3695  1.0281  1.0281  0.9100
  0.9100  0.9415  0.9415  0.6805  0.6805  0.7967  0.6895  0.6895  0.5912  0.5912
  0.4152  0.4152  0.5339  0.2706  0.2706  0.4565  0.4565  0.4622  0.4622  0.4044
  0.4044  0.3293  0.3293  0.4022  0.4022  0.3176  0.3411  0.3411

  free energy =  -0.143399715434E+04  energy without entropy=  -0.143394706853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0637
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4126: real time    3.4129
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5433: real time    3.5718

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1829712E-03  (-0.4088427E-03)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6945370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2158  2.2158  1.9530  1.9530  1.4781  1.4781  1.3791  1.0568  0.9832  0.9832
  0.9625  0.9625  0.7931  0.7931  0.8193  0.8193  0.6657  0.6657  0.6012  0.6012
  0.5579  0.4808  0.4808  0.4240  0.4240  0.2706  0.2706  0.4944  0.4234  0.4234
  0.3783  0.3783  0.4173  0.4173  0.3167  0.3167  0.3507  0.3507  0.3470

  free energy =  -0.143399733731E+04  energy without entropy=  -0.143394722688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1716(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0712
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    2.1634: real time    2.1638
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2388: real time    2.2636

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.6371622E-05  (-0.4551139E-04)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6945370 magnetization 

  free energy =  -0.143399733094E+04  energy without entropy=  -0.143394724341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.10089-17122.72874-17142.85252  -281.66503  -403.41924  -280.93331
  Hartree  2463.41827  2623.98829  2604.48905  -258.03226  -373.52677  -182.86424
  E(xc)   -3992.78951 -3990.93805 -3990.09291     1.76698    -1.95487    -0.69666
  Local    2516.05314  2207.82872  2244.64787   544.41142   788.24827   459.36196
  n-local -2676.47268 -2676.47268 -2676.47268     0.00000     0.00000     0.00000
  augment  1407.76069  1407.76069  1407.76069     0.00000     0.00000     0.00000
  Kinetic 10507.62108 10509.00639 10494.54496     0.23370    -9.01382    -2.90408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.14138   -17.18686   -33.60702     6.71480     0.33357    -8.03634
  in kB     -12.17652   -12.20883   -23.87302     4.76991     0.23696    -5.70868
  external pressure =      -16.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.65 kB
  Total+kin.     4.037       8.001      -4.095       2.599      -3.222      -4.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.99733094 eV

  energy  without entropy=    -1433.94724341  energy(sigma->0) =    -1433.98063510
 
 d Force = 0.2392831E+00[ 0.925E-01, 0.386E+00]  d Energy = 0.2387360E+00 0.547E-03
 d Force = 0.1305911E+02[ 0.105E+02, 0.156E+02]  d Ewald  = 0.1305827E+02 0.844E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.997331  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.598644 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5401: real time    0.6028
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4653.98       4588.59

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4392: real time   15.7565


--------------------------------------- Iteration   1717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0904
    SETDIJ:  cpu time    0.0259: real time    0.0288
     EDDAV:  cpu time    3.7381: real time    3.7385
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8683: real time    3.9219

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2038198E+00  (-0.3401051E-02)
 number of electron     895.9999604 magnetization 
 augmentation part      199.6906938 magnetization 

  free energy =  -0.143420115715E+04  energy without entropy=  -0.143414468320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6807: real time    3.6810
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8175: real time    3.8428

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5979111E-02  (-0.6682894E-02)
 number of electron     895.9999604 magnetization 
 augmentation part      199.6886212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.2390  2.2390  1.9515  1.6008  1.6008  1.5428  1.1446  1.1446  1.1228  1.0333
  1.0333  0.8709  0.8709  0.8092  0.8092  0.6222  0.6222  0.5131  0.5131  0.4024
  0.4024  0.4943  0.4943  0.4298  0.4298  0.2807  0.2807  0.3254  0.3254  0.4492
  0.4249  0.4249  0.3431  0.3773  0.3773  0.3602

  free energy =  -0.143420713626E+04  energy without entropy=  -0.143415094958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4256: real time    3.4259
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5633: real time    3.5888

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2387184E-03  (-0.3958660E-03)
 number of electron     895.9999604 magnetization 
 augmentation part      199.6878924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.2445  2.2445  1.9231  1.9231  1.5355  1.5355  1.0465  1.0465  1.1210  1.1210
  1.1333  0.8505  0.8505  0.8349  0.8349  0.7665  0.7665  0.5416  0.5416  0.4089
  0.4089  0.4491  0.4491  0.4624  0.4624  0.4767  0.4767  0.2798  0.2798  0.3480
  0.3480  0.3864  0.3864  0.3709  0.3709  0.3503  0.3566

  free energy =  -0.143420737498E+04  energy without entropy=  -0.143415111452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1717(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0751
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2020: real time    2.2022
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2661: real time    2.3049

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2502088E-04  (-0.5192763E-04)
 number of electron     895.9999604 magnetization 
 augmentation part      199.6878924 magnetization 

  free energy =  -0.143420740000E+04  energy without entropy=  -0.143415112293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17281.63957-17132.88751-17130.18603  -277.32878  -403.18499  -284.50718
  Hartree  2452.02174  2617.84228  2610.28259  -256.15542  -372.26883  -183.62839
  E(xc)   -3992.55274 -3990.79110 -3990.14936     1.70966    -2.10961    -0.54450
  Local    2541.29687  2223.51929  2225.96876   539.64712   786.43923   463.09605
  n-local -2675.81486 -2675.81486 -2675.81486     0.00000     0.00000     0.00000
  augment  1407.84939  1407.84939  1407.84939     0.00000     0.00000     0.00000
  Kinetic 10506.91352 10508.34634 10493.89783    -0.24877    -8.88495    -2.58631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.55713   -17.56765   -33.78316     7.62381    -0.00915    -8.17032
  in kB     -12.47185   -12.47933   -23.99814     5.41564    -0.00650    -5.80385
  external pressure =      -16.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.41 kB
  Total+kin.     3.354       7.806      -3.928       3.115      -3.549      -4.992


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.20740000 eV

  energy  without entropy=    -1434.15112293  energy(sigma->0) =    -1434.18864097
 
 d Force = 0.2107080E+00[ 0.638E-01, 0.358E+00]  d Energy = 0.2100691E+00 0.639E-03
 d Force = 0.1203153E+02[ 0.948E+01, 0.146E+02]  d Ewald  = 0.1203074E+02 0.788E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1119


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.207400  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.808713 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5387: real time    0.5954
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4651.03       4587.33

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4813: real time   15.7633


--------------------------------------- Iteration   1718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0690
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7162: real time    3.7165
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8470: real time    3.8754

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1734825E+00  (-0.3523786E-02)
 number of electron     895.9999649 magnetization 
 augmentation part      199.6866051 magnetization 

  free energy =  -0.143438085750E+04  energy without entropy=  -0.143431452520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6153: real time    3.6157
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7548: real time    3.7810

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6488087E-02  (-0.7133483E-02)
 number of electron     895.9999649 magnetization 
 augmentation part      199.6831400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.2541  2.2541  1.9605  1.9605  1.5504  1.5504  1.1728  1.1728  1.1998  1.0270
  1.0270  1.0142  1.0142  0.7649  0.7649  0.8654  0.8654  0.5507  0.5507  0.5576
  0.5576  0.4016  0.4016  0.5014  0.5014  0.4255  0.4255  0.4235  0.4235  0.2905
  0.2905  0.3240  0.3240  0.2936  0.4097  0.4097  0.3745  0.3745  0.3434

  free energy =  -0.143438734559E+04  energy without entropy=  -0.143432114905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0844
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3973: real time    3.3976
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5380: real time    3.5758

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2354695E-03  (-0.3907436E-03)
 number of electron     895.9999649 magnetization 
 augmentation part      199.6834153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2116  2.2116  2.0134  1.8606  1.5122  1.3545  1.3545  1.0959  1.0959  1.0031
  1.0031  0.8328  0.7620  0.7620  0.6926  0.6926  0.5242  0.5242  0.3961  0.3961
  0.5316  0.5316  0.5319  0.4171  0.4171  0.3136  0.3136  0.3227  0.3227  0.3776
  0.3776  0.4144  0.4144  0.3213  0.3604

  free energy =  -0.143438758106E+04  energy without entropy=  -0.143432140510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1718(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0731
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2731: real time    2.2735
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3480: real time    2.3749

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1100638E-04  (-0.6213781E-04)
 number of electron     895.9999649 magnetization 
 augmentation part      199.6834153 magnetization 

  free energy =  -0.143438759207E+04  energy without entropy=  -0.143432134583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.99807-17142.43620-17117.21359  -272.53446  -402.75658  -288.28845
  Hartree  2440.89180  2612.32236  2616.36115  -253.63118  -370.70485  -184.58418
  E(xc)   -3992.32773 -3990.67338 -3990.20338     1.65786    -2.25739    -0.38033
  Local    2566.14171  2238.10075  2206.88278   533.46602   783.99396   467.19915
  n-local -2675.26335 -2675.26335 -2675.26335     0.00000     0.00000     0.00000
  augment  1407.97205  1407.97205  1407.97205     0.00000     0.00000     0.00000
  Kinetic 10506.41425 10507.79423 10493.30078    -0.61940    -8.66715    -2.27388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.80081   -17.81501   -33.79504     8.33885    -0.39201    -8.32769
  in kB     -12.64495   -12.65504   -24.00658     5.92357    -0.27847    -5.91565
  external pressure =      -16.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.28 kB
  Total+kin.     2.799       7.707      -3.652       3.538      -3.867      -5.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.38759207 eV

  energy  without entropy=    -1434.32134583  energy(sigma->0) =    -1434.36550999
 
 d Force = 0.1806620E+00[ 0.338E-01, 0.328E+00]  d Energy = 0.1801921E+00 0.470E-03
 d Force = 0.1093564E+02[ 0.839E+01, 0.135E+02]  d Ewald  = 0.1093490E+02 0.736E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.387592  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.988905 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5383: real time    0.5974
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4653.28       4590.28

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4478: real time   15.7515


--------------------------------------- Iteration   1719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0938
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7470: real time    3.7474
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8794: real time    3.9325

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1427368E+00  (-0.3924200E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6840094 magnetization 

  free energy =  -0.143453031781E+04  energy without entropy=  -0.143445222096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0732
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6667: real time    3.6670
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8060: real time    3.8349

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7227075E-02  (-0.7953562E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6763561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.1391  2.1391  2.0718  2.0718  1.6008  1.3296  1.3296  1.1017  1.1017  0.9548
  0.9548  0.8457  0.8457  0.8468  0.7496  0.7496  0.6418  0.6418  0.6214  0.3956
  0.3956  0.4952  0.4952  0.4227  0.4227  0.3271  0.3271  0.2886  0.2886  0.4581
  0.4356  0.4356  0.3776  0.3776  0.3423  0.3423  0.3896

  free energy =  -0.143453754489E+04  energy without entropy=  -0.143445926726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0702
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3794: real time    3.3797
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5094: real time    3.5449

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3159974E-03  (-0.4461480E-03)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6779634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.1584  2.1584  2.0422  2.0422  1.6974  1.4678  1.3407  1.3407  1.0645  1.0645
  0.9710  0.8603  0.8603  0.8450  0.6979  0.6979  0.6315  0.6315  0.6002  0.4080
  0.4080  0.4501  0.4501  0.4860  0.4860  0.3218  0.3218  0.2864  0.2864  0.4740
  0.4618  0.4278  0.4278  0.3832  0.3832  0.3871  0.3322  0.3322

  free energy =  -0.143453786088E+04  energy without entropy=  -0.143445993218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1719(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0704
    SETDIJ:  cpu time    0.0258: real time    0.0265
     EDDAV:  cpu time    2.1721: real time    2.1723
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2365: real time    2.2714

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1449930E-04  (-0.5237475E-04)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6779634 magnetization 

  free energy =  -0.143453787538E+04  energy without entropy=  -0.143445970681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1942: real time    0.1942
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.88853-17151.46610-17104.07201  -267.35765  -402.09762  -292.18473
  Hartree  2430.31385  2606.67775  2622.77685  -250.00070  -369.06273  -185.27565
  E(xc)   -3992.13081 -3990.61742 -3990.28626     1.60563    -2.39188    -0.20793
  Local    2589.93923  2252.22351  2187.24768   525.36257   781.12694   471.10577
  n-local -2674.70746 -2674.70746 -2674.70746     0.00000     0.00000     0.00000
  augment  1408.05897  1408.05897  1408.05897     0.00000     0.00000     0.00000
  Kinetic 10506.00057 10507.34229 10492.74993    -0.82683    -8.37530    -1.99107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.04565   -18.11993   -33.86378     8.78302    -0.80058    -8.55361
  in kB     -12.81888   -12.87164   -24.05541     6.23909    -0.56870    -6.07613
  external pressure =      -16.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.13 kB
  Total+kin.     2.256       7.563      -3.427       3.814      -4.169      -5.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.53787538 eV

  energy  without entropy=    -1434.45970681  energy(sigma->0) =    -1434.51181919
 
 d Force = 0.1506302E+00[ 0.465E-02, 0.297E+00]  d Energy = 0.1502833E+00 0.347E-03
 d Force = 0.9779925E+01[ 0.723E+01, 0.123E+02]  d Ewald  = 0.9779248E+01 0.677E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.2092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0164

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.537875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.139188 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5357: real time    0.6392
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4651.45       4588.59

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3881: real time   15.8443


--------------------------------------- Iteration   1720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0691
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7242: real time    3.7263
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8840

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1144429E+00  (-0.4128035E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.6736960 magnetization 

  free energy =  -0.143465230376E+04  energy without entropy=  -0.143456264978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0686
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6655: real time    3.6659
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8033: real time    3.8280

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6861955E-02  (-0.7582767E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.6700257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.1913  2.1913  2.1982  1.5728  1.5728  1.5863  1.2479  1.1082  0.9671  0.9671
  0.8605  0.8605  0.8690  0.5980  0.5980  0.7291  0.6443  0.6443  0.4238  0.4238
  0.4496  0.4496  0.3051  0.3051  0.2803  0.4688  0.4688  0.4642  0.4325  0.4325
  0.3316  0.3316  0.3878  0.3878  0.3577

  free energy =  -0.143465916571E+04  energy without entropy=  -0.143456943273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3516: real time    3.3520
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4805: real time    3.5137

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2867112E-03  (-0.4319363E-03)
 number of electron     896.0000061 magnetization 
 augmentation part      199.6711857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2115  2.2115  2.1698  1.5674  1.5674  1.5815  1.2343  1.2343  1.0029  1.0029
  0.8382  0.8382  0.8685  0.7533  0.6563  0.6563  0.6627  0.6627  0.4698  0.4698
  0.4281  0.4281  0.4760  0.4760  0.4276  0.4276  0.3277  0.3277  0.2878  0.2878
  0.4440  0.3582  0.3582  0.3713  0.3907  0.3907

  free energy =  -0.143465945242E+04  energy without entropy=  -0.143456986826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1720(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0732
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2197: real time    2.2199
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2900: real time    2.3200

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2119174E-04  (-0.5013656E-04)
 number of electron     896.0000061 magnetization 
 augmentation part      199.6711857 magnetization 

  free energy =  -0.143465947362E+04  energy without entropy=  -0.143456988881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.02167-17160.06841-17090.90503  -261.86849  -401.17234  -296.09827
  Hartree  2419.90157  2601.57695  2629.48104  -245.73200  -367.08306  -186.20729
  E(xc)   -3991.95278 -3990.60688 -3990.38281     1.55359    -2.51611    -0.02726
  Local    2612.85026  2265.36388  2167.31073   515.92875   777.60336   475.31289
  n-local -2674.21557 -2674.21557 -2674.21557     0.00000     0.00000     0.00000
  augment  1408.13535  1408.13535  1408.13535     0.00000     0.00000     0.00000
  Kinetic 10505.69557 10507.04462 10492.34523    -0.86635    -7.99918    -1.74827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.23876   -18.40154   -33.86255     9.01550    -1.16733    -8.76820
  in kB     -12.95605   -13.07169   -24.05454     6.40423    -0.82922    -6.22856
  external pressure =      -16.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.01 kB
  Total+kin.     1.772       7.428      -3.164       3.986      -4.412      -5.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.65947362 eV

  energy  without entropy=    -1434.56988881  energy(sigma->0) =    -1434.62961201
 
 d Force = 0.1218513E+00[-0.231E-01, 0.267E+00]  d Energy = 0.1215982E+00 0.253E-03
 d Force = 0.8568840E+01[ 0.603E+01, 0.111E+02]  d Ewald  = 0.8568249E+01 0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.659474  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.260786 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5244: real time    0.6426
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4649.20       4587.61

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3778: real time   15.7121


--------------------------------------- Iteration   1721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0660
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7059: real time    3.7062
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8329: real time    3.8605

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8632813E-01  (-0.5063422E-02)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6685878 magnetization 

  free energy =  -0.143474578056E+04  energy without entropy=  -0.143464741466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0714
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6441: real time    3.6445
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.8102

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7944896E-02  (-0.8664365E-02)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6662918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.2168  2.2168  2.1915  1.5812  1.5812  1.5858  1.4169  1.3039  1.0008  1.0008
  0.9058  0.9058  0.9052  0.7916  0.7916  0.5778  0.5778  0.6859  0.6859  0.6313
  0.4169  0.4169  0.5071  0.5071  0.3622  0.3622  0.3295  0.3295  0.2934  0.3042
  0.3488  0.3488  0.4649  0.3754  0.4347  0.4347  0.4241  0.4241

  free energy =  -0.143475372545E+04  energy without entropy=  -0.143465530229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0695
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4092: real time    3.4096
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5474: real time    3.5734

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3170396E-03  (-0.5040652E-03)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6668760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.2127  2.2127  2.1930  1.6417  1.6417  1.5517  1.3750  1.3750  0.9865  0.9865
  0.9624  0.9397  0.9397  0.8065  0.8065  0.6210  0.6210  0.7007  0.6568  0.6568
  0.4455  0.4455  0.3907  0.3907  0.5059  0.5059  0.3168  0.3168  0.4057  0.4057
  0.2850  0.2893  0.3835  0.3835  0.4470  0.3948  0.3948  0.3688  0.3688

  free energy =  -0.143475404249E+04  energy without entropy=  -0.143465602643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1721(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2308: real time    2.2310
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2938: real time    2.3260

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1487789E-04  (-0.5548734E-04)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6668760 magnetization 

  free energy =  -0.143475405737E+04  energy without entropy=  -0.143465576158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0638: real time    0.0655
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.11706-17168.33003-17077.85773  -256.13050  -399.94459  -299.93053
  Hartree  2410.08475  2597.15827  2636.54713  -240.67619  -364.85637  -187.15116
  E(xc)   -3991.78929 -3990.63057 -3990.48239     1.50042    -2.62416     0.15422
  Local    2634.29745  2277.61542  2147.21998   505.06558   773.45802   479.45893
  n-local -2673.78203 -2673.78203 -2673.78203     0.00000     0.00000     0.00000
  augment  1408.22763  1408.22763  1408.22763     0.00000     0.00000     0.00000
  Kinetic 10505.42414 10506.84794 10492.05017    -0.75396    -7.55280    -1.53770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.28589   -18.52485   -33.70872     9.00536    -1.51991    -9.00625
  in kB     -12.98953   -13.15928   -23.94527     6.39703    -1.07968    -6.39766
  external pressure =      -16.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.00 kB
  Total+kin.     1.421       7.392      -2.809       4.031      -4.618      -5.581


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.75405737 eV

  energy  without entropy=    -1434.65576158  energy(sigma->0) =    -1434.72129211
 
 d Force = 0.9494021E-01[-0.487E-01, 0.239E+00]  d Energy = 0.9458376E-01 0.356E-03
 d Force = 0.7310564E+01[ 0.477E+01, 0.985E+01]  d Ewald  = 0.7310013E+01 0.551E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1230


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.754057  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.355370 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5308: real time    0.6321
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4647.23       4590.98

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4098: real time   15.7267


--------------------------------------- Iteration   1722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0784
    SETDIJ:  cpu time    0.0241: real time    0.0248
     EDDAV:  cpu time    3.7177: real time    3.7180
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.8847

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6176242E-01  (-0.5504969E-02)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6684302 magnetization 

  free energy =  -0.143481580492E+04  energy without entropy=  -0.143471389434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0700
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6703: real time    3.6706
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8004: real time    3.8346

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8037454E-02  (-0.8680553E-02)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6639172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2271  2.2271  2.0381  1.6503  1.4275  1.4275  1.1564  1.1564  1.1649  0.9719
  0.9719  0.8033  0.8033  0.6609  0.6609  0.6785  0.6785  0.6359  0.6359  0.4278
  0.4278  0.3717  0.3717  0.5231  0.5231  0.3196  0.3196  0.4790  0.4240  0.4240
  0.3093  0.3297  0.3666  0.3666  0.3981  0.3981

  free energy =  -0.143482384237E+04  energy without entropy=  -0.143472202111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0703
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3875: real time    3.3878
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5261: real time    3.5528

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3168913E-03  (-0.4786756E-03)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6639047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2443  2.2443  1.9267  1.6443  1.3711  1.3711  1.3574  1.2252  1.2252  0.9561
  0.9561  0.8064  0.8064  0.8351  0.6496  0.6496  0.6310  0.6310  0.4246  0.4246
  0.5847  0.5847  0.5730  0.3931  0.3931  0.4917  0.4917  0.3294  0.3294  0.4338
  0.3029  0.3304  0.3304  0.3854  0.3854  0.3772  0.3772

  free energy =  -0.143482415926E+04  energy without entropy=  -0.143472224500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1722(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0714
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2365: real time    2.2367
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3014: real time    2.3365

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2260281E-04  (-0.5378268E-04)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6639047 magnetization 

  free energy =  -0.143482418187E+04  energy without entropy=  -0.143472228188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.91044-17176.33199-17065.07431  -250.19960  -398.38067  -303.58629
  Hartree  2401.09804  2592.74960  2643.68562  -235.05946  -362.23930  -188.10789
  E(xc)   -3991.63665 -3990.68462 -3990.58861     1.44668    -2.71663     0.33195
  Local    2653.68120  2289.67366  2127.28508   493.12679   768.56539   483.45955
  n-local -2673.45042 -2673.45042 -2673.45042     0.00000     0.00000     0.00000
  augment  1408.33518  1408.33518  1408.33518     0.00000     0.00000     0.00000
  Kinetic 10505.21088 10506.78313 10491.94696    -0.50794    -7.06300    -1.32202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.30368   -18.55694   -33.49199     8.80646    -1.83421    -9.22470
  in kB     -13.00217   -13.18207   -23.79131     6.25574    -1.30295    -6.55284
  external pressure =      -16.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.03 kB
  Total+kin.     1.128       7.404      -2.429       3.983      -4.774      -5.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.82418187 eV

  energy  without entropy=    -1434.72228188  energy(sigma->0) =    -1434.79021520
 
 d Force = 0.7056251E-01[-0.718E-01, 0.213E+00]  d Energy = 0.7012449E-01 0.438E-03
 d Force = 0.6012640E+01[ 0.348E+01, 0.854E+01]  d Ewald  = 0.6012133E+01 0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.824182  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.425494 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5406: real time    0.5955
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36836.58 KBytes
  max/ min on nodes  :       4640.77       4590.42

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4515: real time   15.7214


--------------------------------------- Iteration   1723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0675
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7634: real time    3.7637
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9217

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4001233E-01  (-0.4561907E-02)
 number of electron     896.0000239 magnetization 
 augmentation part      199.6658921 magnetization 

  free energy =  -0.143486417159E+04  energy without entropy=  -0.143476425417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0722
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6536: real time    3.6539
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7848: real time    3.8217

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7923010E-02  (-0.8581025E-02)
 number of electron     896.0000239 magnetization 
 augmentation part      199.6591756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2444  2.1564  2.0867  1.6889  1.4713  1.4713  1.4951  1.2217  1.2217  1.0295
  1.0295  0.8055  0.8055  0.8347  0.8347  0.6399  0.6399  0.7040  0.4159  0.4159
  0.6249  0.5096  0.5096  0.3514  0.3514  0.4980  0.4980  0.5251  0.5251  0.2782
  0.3951  0.3951  0.3278  0.3278  0.3486  0.3486  0.4042  0.4042  0.3998

  free energy =  -0.143487209460E+04  energy without entropy=  -0.143477229620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0785
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3436: real time    3.3438
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4719: real time    3.5158

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3151636E-03  (-0.4480805E-03)
 number of electron     896.0000239 magnetization 
 augmentation part      199.6609278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.2749  2.2604  2.0919  1.9190  1.3646  1.3646  1.3987  1.2204  1.0710  0.7610
  0.7610  0.6047  0.6047  0.7647  0.7647  0.7072  0.7072  0.3882  0.3882  0.5044
  0.5044  0.5419  0.5419  0.4036  0.4036  0.3925  0.3925  0.4450  0.3150  0.3150
  0.3931  0.3931  0.3450  0.3803  0.3683

  free energy =  -0.143487240976E+04  energy without entropy=  -0.143477248738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1723(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.0959
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2035: real time    2.2037
       DOS:  cpu time    0.0020: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.2896: real time    2.3284

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4273855E-04  (-0.4668955E-04)
 number of electron     896.0000239 magnetization 
 augmentation part      199.6609278 magnetization 

  free energy =  -0.143487245250E+04  energy without entropy=  -0.143477260649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.16267-17184.14384-17052.69225  -244.12657  -396.44805  -306.97791
  Hartree  2393.01001  2588.69778  2650.96563  -228.78451  -359.29617  -189.04623
  E(xc)   -3991.51560 -3990.78736 -3990.72135     1.39318    -2.78674     0.49733
  Local    2670.73780  2301.20274  2107.56928   480.06697   762.96797   487.18129
  n-local -2673.14167 -2673.14167 -2673.14167     0.00000     0.00000     0.00000
  augment  1408.41638  1408.41638  1408.41638     0.00000     0.00000     0.00000
  Kinetic 10505.00246 10506.75129 10491.99663    -0.16257    -6.53958    -1.04908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.28477   -18.63617   -33.23884     8.38650    -2.10257    -9.39460
  in kB     -12.98874   -13.23835   -23.61148     5.95742    -1.49358    -6.67353
  external pressure =      -16.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.07 kB
  Total+kin.     0.907       7.363      -2.045       3.815      -4.879      -5.796


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.87245250 eV

  energy  without entropy=    -1434.77260649  energy(sigma->0) =    -1434.83917050
 
 d Force = 0.4867814E-01[-0.929E-01, 0.190E+00]  d Energy = 0.4827064E-01 0.408E-03
 d Force = 0.4682409E+01[ 0.216E+01, 0.721E+01]  d Ewald  = 0.4681937E+01 0.471E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.872453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.473765 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5420: real time    0.5950
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4643.86       4590.14

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4219: real time   15.7115


--------------------------------------- Iteration   1724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0740
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.6995: real time    3.6998
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8320: real time    3.8635

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1951646E-01  (-0.5009910E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6612180 magnetization 

  free energy =  -0.143489192622E+04  energy without entropy=  -0.143479877359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0786
    SETDIJ:  cpu time    0.0253: real time    0.0289
     EDDAV:  cpu time    3.6447: real time    3.6450
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7845: real time    3.8214

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8816298E-02  (-0.9442882E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6571867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2800  2.2627  2.0598  1.9260  1.3806  1.3806  1.3951  1.3951  1.0786  0.7139
  0.7139  0.7877  0.7877  0.7849  0.7309  0.7309  0.5883  0.5883  0.3977  0.3977
  0.5692  0.5692  0.5547  0.4590  0.4590  0.2994  0.3174  0.3174  0.3911  0.3911
  0.4365  0.4365  0.4433  0.3560  0.3747  0.4061  0.4061

  free energy =  -0.143490074252E+04  energy without entropy=  -0.143480784047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0731
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4447: real time    3.4453
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5902: real time    3.6139

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3593642E-03  (-0.4942633E-03)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6585946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.2799  2.2708  2.0586  1.8847  1.4194  1.4194  1.4561  1.4561  1.0687  0.7801
  0.7801  0.7761  0.7662  0.7662  0.7341  0.7341  0.5980  0.5980  0.5667  0.5667
  0.4341  0.4341  0.5213  0.4468  0.4468  0.3744  0.3744  0.4187  0.4187  0.2978
  0.3181  0.3181  0.4391  0.4391  0.3458  0.3458  0.4204  0.4204

  free energy =  -0.143490110189E+04  energy without entropy=  -0.143480798294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1724(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0733
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2028: real time    2.2030
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2776: real time    2.3041

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2868957E-04  (-0.4996994E-04)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6585946 magnetization 

  free energy =  -0.143490113058E+04  energy without entropy=  -0.143480810087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5695: real time    0.5699
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.66485-17191.81916-17040.84393  -237.95602  -394.11895  -310.02936
  Hartree  2385.89498  2585.00117  2658.15496  -222.08254  -355.91161  -190.04483
  E(xc)   -3991.41964 -3990.91298 -3990.86414     1.33734    -2.83602     0.64685
  Local    2685.18971  2312.39104  2088.47118   466.27045   756.54890   490.64738
  n-local -2672.96283 -2672.96283 -2672.96283     0.00000     0.00000     0.00000
  augment  1408.49399  1408.49399  1408.49399     0.00000     0.00000     0.00000
  Kinetic 10504.88024 10506.76180 10492.27123     0.24907    -5.98780    -0.69004
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.21987   -18.67844   -32.91101     7.81830    -2.30548    -9.46999
  in kB     -12.94264   -13.26838   -23.37861     5.55379    -1.63772    -6.72709
  external pressure =      -16.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.15 kB
  Total+kin.     0.768       7.325      -1.635       3.573      -4.921      -5.812


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90113058 eV

  energy  without entropy=    -1434.80810087  energy(sigma->0) =    -1434.87012067
 
 d Force = 0.2921834E-01[-0.111E+00, 0.170E+00]  d Energy = 0.2867807E-01 0.540E-03
 d Force = 0.3329774E+01[ 0.816E+00, 0.584E+01]  d Ewald  = 0.3329311E+01 0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.901131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.502443 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5372: real time    0.5932
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4641.61       4587.05

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4885: real time   15.7506


--------------------------------------- Iteration   1725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6875: real time    3.6879
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8137: real time    3.8413

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2733757E-02  (-0.5789128E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6618313 magnetization 

  free energy =  -0.143490383564E+04  energy without entropy=  -0.143482045419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0669
    SETDIJ:  cpu time    0.0259: real time    0.0269
     EDDAV:  cpu time    3.6464: real time    3.6468
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0603
    MIXING:  cpu time    0.0077: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8122

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8953585E-02  (-0.9564130E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6574467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.2738  2.2397  2.2397  1.9334  1.4719  1.4719  1.2112  1.2112  1.0254  1.0254
  0.9464  0.6856  0.6856  0.7079  0.7079  0.6654  0.6654  0.5899  0.5899  0.4515
  0.4515  0.3761  0.3761  0.4698  0.4245  0.4245  0.3934  0.3934  0.2873  0.3106
  0.3106  0.3458  0.3458  0.3937  0.3937

  free energy =  -0.143491278923E+04  energy without entropy=  -0.143482929923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0671
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3707: real time    3.3711
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5081: real time    3.5336

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3667551E-03  (-0.5123592E-03)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6577271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.2666  2.2362  2.2362  1.9233  1.5055  1.3992  1.3992  1.3254  1.0555  1.0555
  0.9651  0.7054  0.7054  0.6899  0.6899  0.6657  0.6657  0.5792  0.5792  0.4589
  0.4589  0.3740  0.3740  0.3945  0.3945  0.4481  0.4481  0.2819  0.3192  0.3192
  0.4654  0.4099  0.4099  0.3473  0.3473  0.3997

  free energy =  -0.143491315598E+04  energy without entropy=  -0.143482989800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1725(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0652
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2482: real time    2.2485
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3177: real time    2.3418

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1903610E-04  (-0.5892978E-04)
 number of electron     896.0000088 magnetization 
 augmentation part      199.6577271 magnetization 

  free energy =  -0.143491317502E+04  energy without entropy=  -0.143482987617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0672: real time    0.0674
    FORHAR:  cpu time    0.0404: real time    0.0426
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0035
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.24724-17199.39464-17029.65281  -231.72692  -391.36981  -312.68150
  Hartree  2380.15305  2581.28474  2665.06449  -214.82147  -352.20337  -191.11989
  E(xc)   -3991.34932 -3991.05696 -3991.01977     1.27944    -2.86468     0.77576
  Local    2696.41790  2323.58971  2070.26938   451.66049   749.39746   493.80781
  n-local -2672.89505 -2672.89505 -2672.89505     0.00000     0.00000     0.00000
  augment  1408.57291  1408.57291  1408.57291     0.00000     0.00000     0.00000
  Kinetic 10504.84650 10506.81582 10492.80685     0.69798    -5.44080    -0.21258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.13273   -18.71496   -32.48548     7.08952    -2.48120    -9.43040
  in kB     -12.88074   -13.29432   -23.07633     5.03610    -1.76254    -6.69896
  external pressure =      -16.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.26 kB
  Total+kin.     0.702       7.268      -1.186       3.242      -4.930      -5.748


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.91317502 eV

  energy  without entropy=    -1434.82987617  energy(sigma->0) =    -1434.88540874
 
 d Force = 0.1251015E-01[-0.127E+00, 0.152E+00]  d Energy = 0.1204444E-01 0.466E-03
 d Force = 0.1967063E+01[-0.535E+00, 0.447E+01]  d Ewald  = 0.1966614E+01 0.449E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1398


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.913175  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.514488 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5385: real time    0.6177
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4637.67       4584.09

    ORTHCH:  cpu time    0.2561: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3859: real time   15.7287


--------------------------------------- Iteration   1726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0756
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7196: real time    3.7199
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.8845

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1196866E-01  (-0.6559249E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6622427 magnetization 

  free energy =  -0.143490118732E+04  energy without entropy=  -0.143482792512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0639
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6386: real time    3.6390
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7745: real time    3.7963

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9910005E-02  (-0.1055419E-01)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6602348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.2757  2.2506  2.2506  1.7828  1.5352  1.5352  1.4447  1.4447  1.0884  1.0884
  0.9407  0.7846  0.7846  0.6900  0.6900  0.7072  0.6387  0.5540  0.5540  0.5880
  0.5880  0.3413  0.3413  0.4766  0.4766  0.4506  0.4506  0.4518  0.4007  0.4007
  0.2812  0.3396  0.3396  0.3286  0.3696  0.3696  0.3926  0.3951

  free energy =  -0.143491109733E+04  energy without entropy=  -0.143483787684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0628
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4946: real time    3.4949
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6236: real time    3.6524

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4343276E-03  (-0.5851484E-03)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6603150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.2697  2.2562  2.2562  1.7345  1.7345  1.5174  1.5174  1.3734  1.0853  1.0853
  0.9382  0.7985  0.7985  0.6646  0.6646  0.7065  0.6764  0.6764  0.6377  0.6377
  0.6063  0.3416  0.3416  0.4790  0.4790  0.2688  0.4457  0.4457  0.3419  0.3419
  0.4178  0.4178  0.3815  0.3815  0.4424  0.3320  0.3586  0.3925  0.3925

  free energy =  -0.143491153166E+04  energy without entropy=  -0.143483832253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1726(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3257: real time    2.3260
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3962: real time    2.4150

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3811481E-04  (-0.6491924E-04)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6603150 magnetization 

  free energy =  -0.143491156977E+04  energy without entropy=  -0.143483846492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0591
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5618: real time    0.5622
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0427: real time    0.0429
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.78026-17206.88719-17019.23370  -225.47334  -388.18375  -314.89226
  Hartree  2375.72071  2577.91510  2672.05670  -207.64082  -348.01756  -192.06093
  E(xc)   -3991.30164 -3991.20897 -3991.18044     1.21746    -2.86733     0.88462
  Local    2704.50782  2334.56478  2052.84381   436.98052   741.33132   496.41191
  n-local -2672.97734 -2672.97734 -2672.97734     0.00000     0.00000     0.00000
  augment  1408.67345  1408.67345  1408.67345     0.00000     0.00000     0.00000
  Kinetic 10504.87247 10506.86306 10493.60224     1.15118    -4.91237     0.33542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.91628   -18.68858   -31.84676     6.23501    -2.64969    -9.32124
  in kB     -12.72698   -13.27558   -22.62261     4.42909    -1.88223    -6.62142
  external pressure =      -16.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.47 kB
  Total+kin.     0.788       7.232      -0.619       2.839      -4.920      -5.637


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.91156977 eV

  energy  without entropy=    -1434.83846492  energy(sigma->0) =    -1434.88720149
 
 d Force =-0.1214038E-02[-0.140E+00, 0.138E+00]  d Energy =-0.1605250E-02 0.391E-03
 d Force = 0.6072342E+00[-0.188E+01, 0.309E+01]  d Ewald  = 0.6067709E+00 0.463E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.911570  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.512882 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5292: real time    0.5863
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4636.97       4580.86

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5925: real time   15.8569


--------------------------------------- Iteration   1727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0647
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7380: real time    3.7384
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8651: real time    3.8925

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2037079E-01  (-0.5523298E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6687514 magnetization 

  free energy =  -0.143489116087E+04  energy without entropy=  -0.143482617490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0599
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6619: real time    3.6622
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7906: real time    3.8166

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8746605E-02  (-0.9439678E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.6631698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.2857  2.2857  1.7585  1.7585  1.4620  1.4620  1.4048  1.0771  1.0771  0.9877
  0.8723  0.8723  0.6715  0.6715  0.7260  0.7260  0.6655  0.6655  0.3490  0.3490
  0.5010  0.5010  0.2704  0.2704  0.4648  0.4648  0.4217  0.4217  0.3695  0.3695
  0.4452  0.4452  0.3502  0.3502  0.3849  0.4086

  free energy =  -0.143489990748E+04  energy without entropy=  -0.143483472419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0627
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4983: real time    3.4986
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6341: real time    3.6553

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3755088E-03  (-0.4890424E-03)
 number of electron     895.9999793 magnetization 
 augmentation part      199.6634438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.2584  2.2584  1.7275  1.7275  1.4888  1.4888  1.4750  1.0972  1.0972  1.0552
  0.8990  0.8990  0.7051  0.7051  0.7405  0.7405  0.5693  0.5693  0.6046  0.6046
  0.4168  0.4168  0.4804  0.4804  0.2505  0.2505  0.4278  0.4278  0.3686  0.3686
  0.4516  0.4516  0.3494  0.3494  0.3853  0.3888  0.3888

  free energy =  -0.143490028298E+04  energy without entropy=  -0.143483517957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1727(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0762
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1846: real time    2.1848
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2649: real time    2.2886

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3144062E-04  (-0.5055767E-04)
 number of electron     895.9999793 magnetization 
 augmentation part      199.6634438 magnetization 

  free energy =  -0.143490031442E+04  energy without entropy=  -0.143483526703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17373.17733-17214.29397-17009.69408  -219.22434  -384.55286  -316.63904
  Hartree  2372.48977  2575.19970  2678.58239  -200.02077  -343.48511  -193.08966
  E(xc)   -3991.28649 -3991.37211 -3991.35195     1.15221    -2.84983     0.96942
  Local    2709.34505  2344.82901  2036.73314   421.81855   732.49708   498.69957
  n-local -2673.19086 -2673.19086 -2673.19086     0.00000     0.00000     0.00000
  augment  1408.76231  1408.76231  1408.76231     0.00000     0.00000     0.00000
  Kinetic 10504.98017 10506.93081 10494.64689     1.59331    -4.39402     0.94180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.70886   -18.76658   -31.14364     5.31895    -2.78475    -9.11791
  in kB     -12.57964   -13.33099   -22.12314     3.77836    -1.97817    -6.47698
  external pressure =      -16.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.66 kB
  Total+kin.     0.929       7.098      -0.044       2.401      -4.875      -5.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90031442 eV

  energy  without entropy=    -1434.83526703  energy(sigma->0) =    -1434.87863196
 
 d Force =-0.1091366E-01[-0.149E+00, 0.127E+00]  d Energy =-0.1125535E-01 0.342E-03
 d Force =-0.7351680E+00[-0.321E+01, 0.174E+01]  d Ewald  =-0.7356265E+00 0.459E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.900314  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.501627 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5351: real time    0.6418
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4639.92       4586.77

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5144: real time   15.8070


--------------------------------------- Iteration   1728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0618
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7133: real time    3.7137
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8407: real time    3.8655

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2491404E-01  (-0.4914137E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6696989 magnetization 

  free energy =  -0.143487536895E+04  energy without entropy=  -0.143481537836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0616
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6343: real time    3.6346
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7909

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8400185E-02  (-0.9075560E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6655069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.2737  2.2737  1.8415  1.8415  1.5479  1.4431  1.4431  1.2042  1.2042  1.0244
  1.0244  0.8653  0.7564  0.7564  0.6415  0.6415  0.7448  0.7448  0.7146  0.7146
  0.5134  0.5134  0.4063  0.4063  0.4317  0.4317  0.5018  0.4613  0.4613  0.3765
  0.3765  0.2600  0.2741  0.3745  0.3745  0.3954  0.3121  0.3571  0.3407

  free energy =  -0.143488376913E+04  energy without entropy=  -0.143482381281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0612
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4634: real time    3.4637
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5931: real time    3.6199

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3421192E-03  (-0.5165741E-03)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6665339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2732  2.0448  1.7194  1.7194  1.4557  1.3987  1.3987  1.1293  1.1293  1.0083
  1.0083  0.7124  0.7124  0.7274  0.7274  0.7386  0.7386  0.5252  0.5252  0.5276
  0.4758  0.4758  0.4123  0.4123  0.2607  0.2607  0.4625  0.4625  0.4327  0.3622
  0.3622  0.3248  0.3627  0.3627  0.3709

  free energy =  -0.143488411125E+04  energy without entropy=  -0.143482428325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1728(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0617
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2748: real time    2.2750
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3458: real time    2.3640

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2856176E-04  (-0.5906617E-04)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6665339 magnetization 

  free energy =  -0.143488413981E+04  energy without entropy=  -0.143482427871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17372.39793-17221.58857-17001.13314  -213.00308  -380.47869  -317.91879
  Hartree  2370.50374  2572.59751  2685.29713  -192.44895  -338.49382  -194.30203
  E(xc)   -3991.30072 -3991.54166 -3991.53305     1.07696    -2.80961     1.03303
  Local    2710.89787  2354.97194  2021.45402   406.71361   722.78646   500.80249
  n-local -2673.54374 -2673.54374 -2673.54374     0.00000     0.00000     0.00000
  augment  1408.83255  1408.83255  1408.83255     0.00000     0.00000     0.00000
  Kinetic 10505.15418 10506.99460 10495.93148     2.02180    -3.89572     1.54756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.48551   -18.90885   -30.32622     4.36034    -2.89138    -8.83774
  in kB     -12.42098   -13.43206   -21.54248     3.09740    -2.05392    -6.27796
  external pressure =      -15.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.87 kB
  Total+kin.     1.145       6.898       0.574       1.933      -4.798      -5.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.88413981 eV

  energy  without entropy=    -1434.82427871  energy(sigma->0) =    -1434.86418611
 
 d Force =-0.1582654E-01[-0.152E+00, 0.121E+00]  d Energy =-0.1617461E-01 0.348E-03
 d Force =-0.2044922E+01[-0.450E+01, 0.407E+00]  d Ewald  =-0.2045385E+01 0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.884140  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.485452 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5381: real time    0.6096
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4637.25       4587.47

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5011: real time   15.7697


--------------------------------------- Iteration   1729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0602
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7571: real time    3.7574
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8849: real time    3.9083

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2447045E-01  (-0.5301151E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.6739818 magnetization 

  free energy =  -0.143485964080E+04  energy without entropy=  -0.143480188436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0729
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6790: real time    3.6793
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8070: real time    3.8468

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8115297E-02  (-0.8831470E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.6695607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2672  2.0766  1.6788  1.6788  1.6043  1.6043  1.2335  1.2335  1.2106  1.2106
  0.9881  0.8164  0.8164  0.6797  0.6797  0.7686  0.7686  0.5774  0.5774  0.5123
  0.5123  0.2322  0.4441  0.4441  0.5330  0.5330  0.3004  0.3004  0.4240  0.4240
  0.3760  0.3760  0.3651  0.3651  0.4421  0.4627  0.3953

  free energy =  -0.143486775610E+04  energy without entropy=  -0.143480948810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0802
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4746: real time    3.4750
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6079: real time    3.6503

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3168653E-03  (-0.5075227E-03)
 number of electron     895.9999654 magnetization 
 augmentation part      199.6705194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.2791  2.0374  1.7068  1.7068  1.6340  1.6340  1.2037  1.2037  1.2641  1.2641
  1.1528  0.8384  0.8384  0.6707  0.6707  0.7750  0.7750  0.6254  0.6254  0.4991
  0.4991  0.2332  0.4226  0.4226  0.5111  0.5111  0.4277  0.4277  0.3000  0.3000
  0.4593  0.4344  0.4344  0.3886  0.3886  0.3618  0.3618  0.3888

  free energy =  -0.143486807297E+04  energy without entropy=  -0.143481016594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1729(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0640
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2393: real time    2.2395
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3103: real time    2.3308

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1550792E-04  (-0.6032514E-04)
 number of electron     895.9999654 magnetization 
 augmentation part      199.6705194 magnetization 

  free energy =  -0.143486808847E+04  energy without entropy=  -0.143481016713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0710: real time    0.0710
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.2028: real time    0.2029
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17369.44573-17228.72539-16993.63953  -206.82665  -375.97260  -318.74577
  Hartree  2370.13605  2569.94378  2691.29523  -184.69835  -332.89324  -195.66639
  E(xc)   -3991.35268 -3991.71918 -3991.72702     0.99715    -2.75057     1.06900
  Local    2708.67630  2365.02240  2007.90143   391.53653   711.99371   502.70482
  n-local -2673.99294 -2673.99294 -2673.99294     0.00000     0.00000     0.00000
  augment  1408.86403  1408.86403  1408.86403     0.00000     0.00000     0.00000
  Kinetic 10505.40250 10507.02701 10497.37019     2.38986    -3.40696     2.13673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.34395   -19.21177   -29.56009     3.39854    -3.02967    -8.50161
  in kB     -12.32041   -13.64724   -20.99825     2.41418    -2.15215    -6.03919
  external pressure =      -15.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.01 kB
  Total+kin.     1.366       6.566       1.113       1.456      -4.733      -5.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.86808847 eV

  energy  without entropy=    -1434.81016713  energy(sigma->0) =    -1434.84878136
 
 d Force =-0.1581428E-01[-0.151E+00, 0.119E+00]  d Energy =-0.1605134E-01 0.237E-03
 d Force =-0.3307975E+01[-0.574E+01,-0.878E+00]  d Ewald  =-0.3308433E+01 0.458E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.868088  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.469401 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5345: real time    0.6008
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4635.56       4586.06

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5761: real time   15.8505


--------------------------------------- Iteration   1730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0751
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7111: real time    3.7114
       DOS:  cpu time    0.0018: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8372: real time    3.8774

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1953576E-01  (-0.5457953E-02)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6751414 magnetization 

  free energy =  -0.143484853721E+04  energy without entropy=  -0.143479013784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.1008
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6944: real time    3.6948
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8389: real time    3.8896

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8309476E-02  (-0.8958003E-02)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6736023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.0962  2.0962  1.8642  1.8642  1.5429  1.5429  1.1212  1.1212  1.1839  1.0952
  0.8067  0.8067  0.7888  0.7888  0.5992  0.5992  0.6938  0.6938  0.4876  0.4876
  0.4613  0.4613  0.5218  0.5218  0.2364  0.5184  0.2898  0.2898  0.3200  0.3200
  0.4450  0.3771  0.3771  0.3573  0.3830

  free energy =  -0.143485684668E+04  energy without entropy=  -0.143479883772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0631: real time    0.0877
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4154: real time    3.4158
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5713: real time    3.5970

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3409836E-03  (-0.4757196E-03)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6741906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1171  2.1171  1.8541  1.8541  1.5297  1.5297  1.2648  1.1917  1.1917  1.0357
  0.8495  0.8495  0.7850  0.7850  0.5799  0.5799  0.6874  0.6874  0.6996  0.5232
  0.5232  0.2254  0.4244  0.4244  0.4908  0.4908  0.4309  0.4309  0.3239  0.3239
  0.3099  0.3338  0.3338  0.3838  0.3986  0.3986

  free energy =  -0.143485718766E+04  energy without entropy=  -0.143479905406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1730(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0625
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2322: real time    2.2324
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3026: real time    2.3225

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2209272E-04  (-0.5507730E-04)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6741906 magnetization 

  free energy =  -0.143485720976E+04  energy without entropy=  -0.143479912829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5610: real time    0.5614
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17364.36768-17235.63707-16987.29721  -200.70712  -371.05475  -319.15143
  Hartree  2371.30046  2567.72099  2696.24418  -177.07999  -326.96596  -197.04183
  E(xc)   -3991.42620 -3991.88495 -3991.90665     0.90914    -2.67388     1.08138
  Local    2702.81447  2374.40847  1996.57250   376.62640   700.45465   504.31554
  n-local -2674.55131 -2674.55131 -2674.55131     0.00000     0.00000     0.00000
  augment  1408.89423  1408.89423  1408.89423     0.00000     0.00000     0.00000
  Kinetic 10505.78677 10507.05277 10498.89240     2.69416    -2.93022     2.65744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.18072   -19.62835   -28.78332     2.44259    -3.17016    -8.13889
  in kB     -12.20447   -13.94316   -20.44647     1.73511    -2.25195    -5.78153
  external pressure =      -15.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.14 kB
  Total+kin.     1.664       6.139       1.616       0.967      -4.658      -4.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.85720976 eV

  energy  without entropy=    -1434.79912829  energy(sigma->0) =    -1434.83784927
 
 d Force =-0.1068843E-01[-0.144E+00, 0.123E+00]  d Energy =-0.1087872E-01 0.190E-03
 d Force =-0.4508408E+01[-0.691E+01,-0.210E+01]  d Ewald  =-0.4508825E+01 0.417E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.857210  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.458522 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5329: real time    0.6360
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4632.33       4589.58

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5145: real time   15.8356


--------------------------------------- Iteration   1731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0817
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7032: real time    3.7036
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8302: real time    3.8763

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1014774E-01  (-0.5677314E-02)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6805159 magnetization 

  free energy =  -0.143484703992E+04  energy without entropy=  -0.143478846328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0645
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6689: real time    3.6692
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7985: real time    3.8286

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9088581E-02  (-0.9756248E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.6781338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.1257  2.1257  1.9385  1.7283  1.5243  1.5243  1.3211  1.2084  1.2084  1.0541
  0.6673  0.6673  0.8774  0.8289  0.8289  0.7381  0.7381  0.7288  0.7288  0.5464
  0.5464  0.4505  0.4505  0.5475  0.5475  0.4550  0.4550  0.2583  0.2583  0.4575
  0.3810  0.3810  0.3314  0.3314  0.3408  0.3408  0.3709  0.3709

  free energy =  -0.143485612850E+04  energy without entropy=  -0.143479769572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0630
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4110: real time    3.4113
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5404: real time    3.5698

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3062899E-03  (-0.4977908E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.6776069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.1116  2.1116  1.8290  1.8290  1.4357  1.4357  1.4695  1.2333  1.2333  1.1511
  0.9961  0.8256  0.7477  0.7477  0.6532  0.6532  0.7348  0.7348  0.6593  0.6593
  0.4812  0.4812  0.6257  0.5301  0.5301  0.2553  0.2553  0.4438  0.4438  0.4350
  0.4350  0.3268  0.3268  0.4025  0.4025  0.3343  0.3610  0.3610  0.3856

  free energy =  -0.143485643479E+04  energy without entropy=  -0.143479794052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1731(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2030: real time    2.2033
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2746: real time    2.2950

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2253307E-04  (-0.5227499E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.6776069 magnetization 

  free energy =  -0.143485645733E+04  energy without entropy=  -0.143479793958E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.25041-17242.23581-16982.18280  -194.65187  -365.75692  -319.18092
  Hartree  2373.78598  2565.92307  2701.16381  -169.51652  -320.76599  -198.67046
  E(xc)   -3991.51381 -3992.03201 -3992.06902     0.81100    -2.58295     1.06971
  Local    2693.66764  2383.08852  1986.52453   361.98035   688.27352   505.92551
  n-local -2675.17057 -2675.17057 -2675.17057     0.00000     0.00000     0.00000
  augment  1408.92326  1408.92326  1408.92326     0.00000     0.00000     0.00000
  Kinetic 10506.25933 10507.02246 10500.42096     2.94660    -2.45330     3.10668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.93005   -20.11255   -28.02131     1.56956    -3.28564    -7.74949
  in kB     -12.02640   -14.28712   -19.90517     1.11495    -2.33398    -5.50491
  external pressure =      -15.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.27 kB
  Total+kin.     2.081       5.656       2.063       0.514      -4.556      -4.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.85645733 eV

  energy  without entropy=    -1434.79793958  energy(sigma->0) =    -1434.83695141
 
 d Force =-0.5427063E-03[-0.133E+00, 0.132E+00]  d Energy =-0.7524304E-03 0.210E-03
 d Force =-0.5632898E+01[-0.801E+01,-0.325E+01]  d Ewald  =-0.5633276E+01 0.378E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.856457  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.457770 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5281: real time    0.5901
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4628.53       4593.66

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3793: real time   15.6627


--------------------------------------- Iteration   1732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0623
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.7066: real time    3.7069
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8344: real time    3.8598

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3840950E-02  (-0.5953742E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6853175 magnetization 

  free energy =  -0.143486027574E+04  energy without entropy=  -0.143480219933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0614
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6298: real time    3.6301
       DOS:  cpu time    0.0019: real time    0.0049
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.7877

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9562928E-02  (-0.1025269E-01)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6855892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.0335  1.9631  1.9631  1.7581  1.3672  1.3672  1.2325  1.2325  1.1258  1.1258
  0.8694  0.8694  0.5962  0.5962  0.8404  0.8404  0.5435  0.5435  0.6195  0.6195
  0.4631  0.4631  0.5182  0.4774  0.4774  0.2588  0.3035  0.3035  0.3835  0.3835
  0.3586  0.3586  0.3306  0.4100  0.4100  0.3890

  free energy =  -0.143486983867E+04  energy without entropy=  -0.143481177800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0638
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.5582: real time    3.5586
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6839: real time    3.7146

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3431745E-03  (-0.5922432E-03)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6843012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.1367  1.9565  1.9565  1.7602  1.4114  1.3488  1.3488  1.2300  1.2300  1.0659
  0.9334  0.9334  0.8139  0.8139  0.5933  0.5933  0.6548  0.6548  0.5280  0.5280
  0.4775  0.4775  0.2588  0.4641  0.4641  0.5116  0.3017  0.3017  0.4020  0.4020
  0.3493  0.3493  0.3346  0.3817  0.3817  0.4676  0.4270

  free energy =  -0.143487018185E+04  energy without entropy=  -0.143481226347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1732(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0642
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3551: real time    2.3553
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4167: real time    2.4467

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3061708E-04  (-0.6587499E-04)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6843012 magnetization 

  free energy =  -0.143487021246E+04  energy without entropy=  -0.143481229628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.21810-17248.41782-16978.36244  -188.66368  -360.12067  -318.89098
  Hartree  2377.87861  2564.52416  2705.07604  -162.34263  -314.06359  -200.36034
  E(xc)   -3991.60670 -3992.14424 -3992.19531     0.70503    -2.47544     1.03226
  Local    2681.04520  2391.00844  1978.85627   347.95872   675.24123   507.38093
  n-local -2675.80304 -2675.80304 -2675.80304     0.00000     0.00000     0.00000
  augment  1408.97794  1408.97794  1408.97794     0.00000     0.00000     0.00000
  Kinetic 10506.82193 10506.89440 10501.84235     3.12741    -1.98045     3.49161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.53564   -20.59163   -27.23967     0.78486    -3.39892    -7.34653
  in kB     -11.74623   -14.62744   -19.34992     0.55753    -2.41445    -5.21867
  external pressure =      -15.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.43 kB
  Total+kin.     2.653       5.173       2.478       0.096      -4.443      -4.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.87021246 eV

  energy  without entropy=    -1434.81229628  energy(sigma->0) =    -1434.85090707
 
 d Force = 0.1392349E-01[-0.117E+00, 0.145E+00]  d Energy = 0.1375514E-01 0.168E-03
 d Force =-0.6670218E+01[-0.902E+01,-0.432E+01]  d Ewald  =-0.6670565E+01 0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.870212  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.471525 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5334: real time    0.5930
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4626.14       4595.77

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6376: real time   15.8805


--------------------------------------- Iteration   1733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0616
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7281: real time    3.7284
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8541: real time    3.8793

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2256049E-01  (-0.5406147E-02)
 number of electron     895.9999551 magnetization 
 augmentation part      199.6916320 magnetization 

  free energy =  -0.143489274233E+04  energy without entropy=  -0.143483753047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6556: real time    3.6559
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7862: real time    3.8155

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9454121E-02  (-0.1015371E-01)
 number of electron     895.9999550 magnetization 
 augmentation part      199.6857082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.0629  1.9300  1.9300  1.7612  1.7612  1.3465  1.3465  1.2463  1.2463  1.0067
  0.9534  0.9534  0.8610  0.8610  0.8134  0.8134  0.5585  0.5585  0.5349  0.5349
  0.6162  0.2164  0.5404  0.5404  0.4443  0.4443  0.2902  0.2902  0.4545  0.4545
  0.3904  0.3904  0.4226  0.4226  0.3402  0.3402  0.3616  0.3616  0.3762

  free energy =  -0.143490219645E+04  energy without entropy=  -0.143484680141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4237: real time    3.4241
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5618: real time    3.5812

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3590380E-03  (-0.5114049E-03)
 number of electron     895.9999550 magnetization 
 augmentation part      199.6876364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.0887  1.8548  1.8548  1.5470  1.5470  1.3930  1.2035  1.2035  0.9783  0.9783
  0.9732  0.9732  0.9352  0.5150  0.5150  0.7382  0.7382  0.5312  0.5312  0.2210
  0.4382  0.4382  0.2904  0.2904  0.4160  0.4160  0.5071  0.4970  0.4970  0.3257
  0.3257  0.4464  0.3571  0.3889  0.3889

  free energy =  -0.143490255549E+04  energy without entropy=  -0.143484732787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1733(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0826
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2873: real time    2.2875
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3469: real time    2.3968

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3694810E-04  (-0.5276620E-04)
 number of electron     895.9999550 magnetization 
 augmentation part      199.6876364 magnetization 

  free energy =  -0.143490259244E+04  energy without entropy=  -0.143484731443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5556: real time    0.5560
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.42859-17254.06816-16975.89516  -182.74175  -354.19685  -318.34357
  Hartree  2383.18793  2563.61153  2708.29834  -155.35712  -307.17318  -202.29625
  E(xc)   -3991.71173 -3992.22926 -3992.29428     0.58652    -2.35128     0.96231
  Local    2665.37721  2397.82599  1973.18215   334.36806   661.72203   508.88353
  n-local -2676.34527 -2676.34527 -2676.34527     0.00000     0.00000     0.00000
  augment  1409.00267  1409.00267  1409.00267     0.00000     0.00000     0.00000
  Kinetic 10507.40826 10506.58281 10503.07873     3.24817    -1.53305     3.86196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.14099   -21.25115   -26.60430     0.10388    -3.53232    -6.93202
  in kB     -11.46589   -15.09593   -18.89858     0.07379    -2.50921    -4.92421
  external pressure =      -15.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.53 kB
  Total+kin.     3.271       4.564       2.745      -0.283      -4.336      -4.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90259244 eV

  energy  without entropy=    -1434.84731443  energy(sigma->0) =    -1434.88416644
 
 d Force = 0.3253814E-01[-0.974E-01, 0.162E+00]  d Energy = 0.3237998E-01 0.158E-03
 d Force =-0.7606323E+01[-0.993E+01,-0.528E+01]  d Ewald  =-0.7606612E+01 0.289E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.902592  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.503905 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5322: real time    0.6268
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4623.19       4596.89

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4824: real time   15.7835


--------------------------------------- Iteration   1734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0648
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7311: real time    3.7315
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.8862

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4303276E-01  (-0.6202361E-02)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6910216 magnetization 

  free energy =  -0.143494558825E+04  energy without entropy=  -0.143489538739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6375: real time    3.6379
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    3.7956

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1057074E-01  (-0.1115829E-01)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6885507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  1.9875  1.9875  1.6592  1.6592  1.5995  1.3734  1.2872  1.2872  1.0972  1.0972
  1.0173  1.0173  0.8808  0.7310  0.7310  0.5071  0.5071  0.5180  0.5180  0.6539
  0.6539  0.2289  0.4114  0.4114  0.5224  0.5224  0.2979  0.2979  0.4918  0.3217
  0.3217  0.4440  0.4440  0.3829  0.3829  0.3856  0.3963

  free energy =  -0.143495615899E+04  energy without entropy=  -0.143490613234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4462: real time    3.4465
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5818: real time    3.6023

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4311329E-03  (-0.5506424E-03)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6888879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  1.9989  1.9989  1.6554  1.6554  1.5267  1.5267  1.3613  1.3613  1.1161  1.1161
  0.9928  0.9928  0.8722  0.7543  0.7543  0.4950  0.4950  0.5440  0.5440  0.6534
  0.6534  0.5138  0.5138  0.2318  0.2860  0.2860  0.5227  0.5227  0.3847  0.3847
  0.3367  0.3367  0.4359  0.4359  0.3867  0.3867  0.3872  0.4030

  free energy =  -0.143495659012E+04  energy without entropy=  -0.143490644790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1734(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0596
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2732: real time    2.2734
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3356: real time    2.3610

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4102999E-04  (-0.5496765E-04)
 number of electron     895.9999623 magnetization 
 augmentation part      199.6888879 magnetization 

  free energy =  -0.143495663115E+04  energy without entropy=  -0.143490655213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5549: real time    0.5553
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.06926-17259.06245-16974.82842  -176.88341  -348.04436  -317.60252
  Hartree  2389.71821  2563.05008  2710.18654  -148.50653  -299.88447  -204.32945
  E(xc)   -3991.82084 -3992.28063 -3992.35851     0.45779    -2.21324     0.86404
  Local    2646.72670  2403.46188  1970.12795   321.15826   647.56655   510.36198
  n-local -2676.77477 -2676.77477 -2676.77477     0.00000     0.00000     0.00000
  augment  1408.99677  1408.99677  1408.99677     0.00000     0.00000     0.00000
  Kinetic 10507.99494 10506.10787 10504.10195     3.31149    -1.09478     4.25124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.85973   -22.13274   -26.17996    -0.46240    -3.67030    -6.45471
  in kB     -11.26609   -15.72217   -18.59715    -0.32847    -2.60723    -4.58515
  external pressure =      -15.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.49 kB
  Total+kin.     3.846       3.804       2.819      -0.620      -4.226      -3.792


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95663115 eV

  energy  without entropy=    -1434.90655213  energy(sigma->0) =    -1434.93993814
 
 d Force = 0.5430705E-01[-0.753E-01, 0.184E+00]  d Energy = 0.5403871E-01 0.268E-03
 d Force =-0.8431632E+01[-0.107E+02,-0.614E+01]  d Ewald  =-0.8431867E+01 0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1061


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.956631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.557944 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5268: real time    0.5874
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4623.19       4595.77

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4822: real time   15.7240


--------------------------------------- Iteration   1735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0616
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7108: real time    3.7112
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8354: real time    3.8614

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6747311E-01  (-0.6448799E-02)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6910536 magnetization 

  free energy =  -0.143502406323E+04  energy without entropy=  -0.143498123413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0810
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6359: real time    3.6365
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8128

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1025556E-01  (-0.1084684E-01)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6895673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.0359  1.8281  1.7490  1.7490  1.5118  1.3449  1.3449  1.1679  1.1679  0.7182
  0.7182  0.8503  0.8503  0.5662  0.5662  0.7167  0.7167  0.4692  0.4692  0.6043
  0.6043  0.2733  0.2733  0.3072  0.3072  0.4693  0.4693  0.4915  0.4915  0.3500
  0.3500  0.4307  0.4307  0.4039  0.3659

  free energy =  -0.143503431879E+04  energy without entropy=  -0.143499158495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4092: real time    3.4095
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5461: real time    3.5657

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4300159E-03  (-0.5513828E-03)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6902187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0480  1.8719  1.7612  1.7612  1.4796  1.3685  1.3685  1.1564  1.1564  0.8039
  0.8039  0.8767  0.7784  0.7784  0.5719  0.5719  0.6874  0.6874  0.4629  0.4629
  0.6276  0.5854  0.2703  0.2703  0.3084  0.3084  0.4910  0.4910  0.3992  0.3992
  0.4325  0.4325  0.3503  0.3503  0.3893  0.3417

  free energy =  -0.143503474881E+04  energy without entropy=  -0.143499200417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1735(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0625
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3424: real time    2.3427
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4060: real time    2.4328

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3111387E-04  (-0.5899188E-04)
 number of electron     895.9999735 magnetization 
 augmentation part      199.6902187 magnetization 

  free energy =  -0.143503477992E+04  energy without entropy=  -0.143499202208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.35196-17263.27410-16975.20076  -171.08237  -341.72850  -316.72862
  Hartree  2397.42078  2563.14487  2711.39377  -142.16166  -292.52726  -206.52982
  E(xc)   -3991.91890 -3992.28184 -3992.37549     0.31462    -2.05811     0.73817
  Local    2625.53143  2407.65182  1969.26362   308.70682   633.20305   511.90417
  n-local -2677.04641 -2677.04641 -2677.04641     0.00000     0.00000     0.00000
  augment  1408.99690  1408.99690  1408.99690     0.00000     0.00000     0.00000
  Kinetic 10508.48745 10505.41663 10504.89919     3.34563    -0.68574     4.66359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.51218   -23.02362   -25.70067    -0.87697    -3.79655    -5.95251
  in kB     -11.01921   -16.35502   -18.25668    -0.62296    -2.69691    -4.22842
  external pressure =      -15.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.48 kB
  Total+kin.     4.498       3.051       2.892      -0.889      -4.102      -3.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.03477992 eV

  energy  without entropy=    -1434.99202208  energy(sigma->0) =    -1435.02052731
 
 d Force = 0.7833389E-01[-0.506E-01, 0.207E+00]  d Energy = 0.7814877E-01 0.185E-03
 d Force =-0.9133362E+01[-0.114E+02,-0.687E+01]  d Ewald  =-0.9133539E+01 0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.034780  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.636093 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5292: real time    0.5888
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4620.38       4594.78

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5046: real time   15.7622


--------------------------------------- Iteration   1736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7281: real time    3.7284
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.8806

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9499193E-01  (-0.4391760E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6923621 magnetization 

  free energy =  -0.143512974074E+04  energy without entropy=  -0.143509587758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.1058
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6449: real time    3.6452
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.7731: real time    3.8465

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8609278E-02  (-0.9157976E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6890586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.0961  1.9447  1.7505  1.7505  1.4682  1.4408  1.4408  1.1466  1.1466  0.9869
  0.9869  0.7720  0.7720  0.5838  0.5838  0.7545  0.7545  0.6872  0.6872  0.4671
  0.4671  0.5438  0.5438  0.3029  0.3029  0.2781  0.2781  0.4201  0.4201  0.5014
  0.4826  0.4383  0.4383  0.3713  0.3713  0.3305  0.3696  0.3696

  free energy =  -0.143513835001E+04  energy without entropy=  -0.143510466679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0688
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3437: real time    3.3440
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4814: real time    3.5073

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3456606E-03  (-0.4403383E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6895189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1526  1.9652  1.7553  1.7553  1.4778  1.4464  1.4464  1.1493  1.1493  1.0175
  1.0175  0.7626  0.7626  0.8131  0.8131  0.7005  0.7005  0.5171  0.5171  0.6005
  0.6005  0.4624  0.4624  0.5488  0.2553  0.3411  0.3411  0.2940  0.2940  0.3658
  0.3658  0.4435  0.4435  0.4735  0.4532  0.3809  0.3809  0.3704  0.3765

  free energy =  -0.143513869568E+04  energy without entropy=  -0.143510498751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1736(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0865
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2124: real time    2.2126
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2900: real time    2.3264

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2231132E-04  (-0.4580378E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6895189 magnetization 

  free energy =  -0.143513871799E+04  energy without entropy=  -0.143510503345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5522: real time    0.5526
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0444
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.50573-17266.57671-16977.04193  -165.33295  -335.31979  -315.77505
  Hartree  2406.22294  2563.77927  2711.77393  -136.15937  -285.04332  -208.81771
  E(xc)   -3992.00417 -3992.23586 -3992.34889     0.15884    -1.89143     0.57853
  Local    2602.01632  2410.31602  1970.65061   296.84003   618.63718   513.41665
  n-local -2677.14362 -2677.14362 -2677.14362     0.00000     0.00000     0.00000
  augment  1408.98927  1408.98927  1408.98927     0.00000     0.00000     0.00000
  Kinetic 10508.82487 10504.53255 10505.46138     3.34856    -0.27579     5.15364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.23160   -23.97056   -25.29072    -1.14490    -3.89316    -5.44394
  in kB     -10.81990   -17.02769   -17.96547    -0.81329    -2.76554    -3.86715
  external pressure =      -15.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.43 kB
  Total+kin.     5.123       2.274       2.879      -1.097      -3.953      -3.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.13871799 eV

  energy  without entropy=    -1435.10503345  energy(sigma->0) =    -1435.12748981
 
 d Force = 0.1042142E+00[-0.244E-01, 0.233E+00]  d Energy = 0.1039381E+00 0.276E-03
 d Force =-0.9702674E+01[-0.119E+02,-0.747E+01]  d Ewald  =-0.9702805E+01 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.2098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0115

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.138718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.740031 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5336: real time    0.7695
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4617.42       4595.48

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3505: real time   15.9449


--------------------------------------- Iteration   1737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7225: real time    3.7230
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8487: real time    3.8746

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1225751E+00  (-0.3862864E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6884524 magnetization 

  free energy =  -0.143526127079E+04  energy without entropy=  -0.143523743874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0632
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6637: real time    3.6639
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7996: real time    3.8209

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8084536E-02  (-0.8658871E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6873101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  2.1282  1.9039  1.7371  1.7371  1.4370  1.4370  1.1279  1.0302  1.0302  0.8560
  0.8560  0.7767  0.7767  0.5281  0.5281  0.7118  0.7118  0.6869  0.4434  0.4434
  0.6016  0.2348  0.4042  0.4042  0.3180  0.3180  0.4982  0.4665  0.4665  0.3114
  0.3565  0.3565  0.4071  0.4071  0.3858  0.4297

  free energy =  -0.143526935532E+04  energy without entropy=  -0.143524569530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0626
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3131: real time    3.3134
       DOS:  cpu time    0.0020: real time    0.0710
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4500: real time    3.5390

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2924662E-03  (-0.4156433E-03)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6866183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  2.1378  1.8467  1.7328  1.7328  1.4277  1.4277  0.9871  0.9871  1.0491  1.0491
  1.0535  0.7627  0.7627  0.5255  0.5255  0.7395  0.7395  0.6509  0.4450  0.4450
  0.6029  0.5105  0.5105  0.3512  0.3512  0.2672  0.3334  0.3334  0.4807  0.4807
  0.3305  0.3305  0.4153  0.4153  0.3692  0.3923  0.4288

  free energy =  -0.143526964779E+04  energy without entropy=  -0.143524596765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1737(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.1664
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2220: real time    2.2974
       DOS:  cpu time    0.0016: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2921: real time    2.4899

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2836767E-04  (-0.4413653E-04)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6866183 magnetization 

  free energy =  -0.143526967616E+04  energy without entropy=  -0.143524600510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17280.77307-17268.85224-16980.36974  -159.62981  -328.89208  -314.78233
  Hartree  2415.84101  2564.87214  2710.86855  -130.46715  -277.50227  -211.25110
  E(xc)   -3992.06929 -3992.14527 -3992.27879    -0.00717    -1.71442     0.39533
  Local    2576.60465  2411.31514  1974.71904   285.52157   603.98947   515.03914
  n-local -2677.06484 -2677.06484 -2677.06484     0.00000     0.00000     0.00000
  augment  1408.95669  1408.95669  1408.95669     0.00000     0.00000     0.00000
  Kinetic 10508.93174 10503.49689 10505.82261     3.31951     0.14120     5.68863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.20459   -25.05297   -24.97797    -1.26306    -3.97810    -4.91032
  in kB     -10.80070   -17.79659   -17.74330    -0.89722    -2.82587    -3.48809
  external pressure =      -15.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.26 kB
  Total+kin.     5.579       1.424       2.765      -1.241      -3.792      -3.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26967616 eV

  energy  without entropy=    -1435.24600510  energy(sigma->0) =    -1435.26178581
 
 d Force = 0.1312459E+00[ 0.298E-02, 0.260E+00]  d Energy = 0.1309582E+00 0.288E-03
 d Force =-0.1012921E+02[-0.123E+02,-0.793E+01]  d Ewald  =-0.1012932E+02 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.269676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.870989 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5360: real time    0.6007
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36877.78 KBytes
  max/ min on nodes  :       4621.08       4594.36

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3452: real time   15.8076


--------------------------------------- Iteration   1738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1376
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6956: real time    3.6959
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0580: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8205: real time    3.9250

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1504764E+00  (-0.3584339E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6826344 magnetization 

  free energy =  -0.143542012416E+04  energy without entropy=  -0.143540652886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0842
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6434: real time    3.6437
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8255

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8031344E-02  (-0.8585627E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6825938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7546
  2.1322  1.8388  1.7503  1.7503  1.3695  1.3695  1.2374  1.2374  1.0544  1.0544
  0.9021  0.7786  0.7786  0.6772  0.6772  0.8184  0.4911  0.4911  0.7552  0.6246
  0.6246  0.4620  0.4620  0.4020  0.4020  0.3099  0.3099  0.2689  0.4886  0.4886
  0.3408  0.3408  0.3956  0.3956  0.4313  0.4090  0.3596  0.3683  0.3830

  free energy =  -0.143542815551E+04  energy without entropy=  -0.143541462014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0921
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4102: real time    3.4163
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5500: real time    3.5991

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3115295E-03  (-0.4096099E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6819827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.1310  1.8016  1.6164  1.6164  1.4074  1.4074  1.2600  1.2600  0.9588  0.9588
  0.8886  0.8886  0.5433  0.5433  0.7499  0.7499  0.6079  0.6079  0.4665  0.4665
  0.3472  0.3472  0.5290  0.4374  0.4374  0.2878  0.3170  0.3170  0.4754  0.4393
  0.4393  0.3742  0.3742  0.3755  0.3755

  free energy =  -0.143542846704E+04  energy without entropy=  -0.143541500484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1738(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0654
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1508: real time    2.1511
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2223: real time    2.2443

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2608525E-04  (-0.4164118E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6819827 magnetization 

  free energy =  -0.143542849312E+04  energy without entropy=  -0.143541509595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.40402-17269.99372-16985.19393  -153.96745  -322.52128  -313.77492
  Hartree  2426.44691  2566.61692  2708.77000  -125.02989  -270.11086  -213.70359
  E(xc)   -3992.10107 -3992.00623 -3992.15577    -0.18166    -1.52767     0.19363
  Local    2549.49029  2410.43469  1981.47298   274.67686   589.57690   516.67451
  n-local -2676.80582 -2676.80582 -2676.80582     0.00000     0.00000     0.00000
  augment  1408.92612  1408.92612  1408.92612     0.00000     0.00000     0.00000
  Kinetic 10508.76799 10502.35247 10505.96186     3.26772     0.57013     6.24882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.31108   -26.10705   -24.65604    -1.23441    -4.01277    -4.36154
  in kB     -10.87635   -18.54536   -17.51462    -0.87687    -2.85050    -3.09826
  external pressure =      -15.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.06 kB
  Total+kin.     5.942       0.619       2.631      -1.323      -3.596      -2.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.42849312 eV

  energy  without entropy=    -1435.41509595  energy(sigma->0) =    -1435.42402740
 
 d Force = 0.1591744E+00[ 0.312E-01, 0.287E+00]  d Energy = 0.1588170E+00 0.357E-03
 d Force =-0.1040332E+02[-0.126E+02,-0.824E+01]  d Ewald  =-0.1040341E+02 0.885E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.428493  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.029806 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5322: real time    0.6095
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4621.78       4596.19

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3133: real time   15.7234


--------------------------------------- Iteration   1739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6916: real time    3.6920
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8176: real time    3.8434

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1794058E+00  (-0.3712496E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6781351 magnetization 

  free energy =  -0.143560787282E+04  energy without entropy=  -0.143560399356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6461: real time    3.6465
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8021

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8045914E-02  (-0.8586411E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6762410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.1859  1.8260  1.6341  1.6341  1.4798  1.4798  1.2351  1.2351  1.0780  1.0780
  0.9169  0.9169  0.5892  0.5892  0.7816  0.7816  0.5549  0.5549  0.6317  0.6317
  0.3408  0.3408  0.4472  0.4472  0.4762  0.4762  0.4425  0.4425  0.3768  0.3768
  0.3067  0.3270  0.3270  0.4290  0.3759  0.3619  0.3619

  free energy =  -0.143561591874E+04  energy without entropy=  -0.143561215944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3950: real time    3.3953
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5237: real time    3.5501

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3003656E-03  (-0.4187411E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6767224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.1877  1.8248  1.6498  1.6498  1.4276  1.4276  1.3455  1.3455  1.0563  1.0563
  0.9113  0.9113  0.8295  0.8295  0.5917  0.5917  0.5601  0.5601  0.6419  0.6419
  0.4248  0.4248  0.4675  0.4675  0.3561  0.3561  0.4859  0.4111  0.4111  0.3044
  0.3272  0.3272  0.4361  0.4361  0.4258  0.3481  0.3740  0.3626

  free energy =  -0.143561621910E+04  energy without entropy=  -0.143561242377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1739(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0637
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1460: real time    2.1462
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2078: real time    2.2373

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2228572E-04  (-0.3813473E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6767224 magnetization 

  free energy =  -0.143561624139E+04  energy without entropy=  -0.143561241142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.65017-17269.91086-16991.51430  -148.34253  -316.28325  -312.75942
  Hartree  2437.75098  2568.98763  2705.78763  -120.15699  -262.72049  -216.22936
  E(xc)   -3992.09438 -3991.81930 -3991.97800    -0.36422    -1.33734    -0.02382
  Local    2521.25014  2407.67001  1990.65784   264.61911   575.28462   518.38276
  n-local -2676.42426 -2676.42426 -2676.42426     0.00000     0.00000     0.00000
  augment  1408.91462  1408.91462  1408.91462     0.00000     0.00000     0.00000
  Kinetic 10508.30270 10501.12423 10505.88886     3.20686     1.03566     6.80900
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.58185   -27.08941   -24.29909    -1.03778    -4.02080    -3.82084
  in kB     -11.06869   -19.24318   -17.26106    -0.73719    -2.85621    -2.71417
  external pressure =      -15.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.86 kB
  Total+kin.     6.181      -0.106       2.500      -1.323      -3.381      -2.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61624139 eV

  energy  without entropy=    -1435.61241142  energy(sigma->0) =    -1435.61496473
 
 d Force = 0.1880435E+00[ 0.606E-01, 0.315E+00]  d Energy = 0.1877483E+00 0.295E-03
 d Force =-0.1051661E+02[-0.127E+02,-0.838E+01]  d Ewald  =-0.1051668E+02 0.712E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.616241  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.217554 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5288: real time    0.5889
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36875.95 KBytes
  max/ min on nodes  :       4622.48       4596.05

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2988: real time   15.5305


--------------------------------------- Iteration   1740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0716
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7291: real time    3.7297
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8552: real time    3.8912

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2073340E+00  (-0.4876799E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6716104 magnetization 

  free energy =  -0.143582355306E+04  energy without entropy=  -0.143582779528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6465: real time    3.6470
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7817: real time    3.8127

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9819439E-02  (-0.1044646E-01)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6688063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.0171  1.6524  1.6524  1.6641  1.6353  1.6353  1.1050  1.1050  1.0270  1.0270
  0.9316  0.7877  0.7877  0.5768  0.5768  0.5717  0.5717  0.6838  0.5133  0.5133
  0.4496  0.4496  0.3613  0.3613  0.2819  0.3236  0.3236  0.3270  0.3270  0.4727
  0.4727  0.3781  0.3781  0.4183  0.4183

  free energy =  -0.143583337250E+04  energy without entropy=  -0.143583767396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4747: real time    3.4750
       DOS:  cpu time    0.0020: real time    0.0039
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6111: real time    3.6311

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4278417E-03  (-0.5284715E-03)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6702571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.0187  1.6525  1.6525  1.6690  1.6670  1.6670  1.1209  1.1209  1.0806  1.0806
  0.9509  0.5732  0.5732  0.7837  0.7837  0.6293  0.6293  0.6830  0.4776  0.4776
  0.4533  0.4533  0.3767  0.3767  0.2536  0.5069  0.5069  0.3129  0.3129  0.4576
  0.3914  0.3914  0.3174  0.3525  0.4019  0.3899

  free energy =  -0.143583380034E+04  energy without entropy=  -0.143583807357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1740(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0736
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2357: real time    2.2359
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3113: real time    2.3370

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2164154E-04  (-0.5597884E-04)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6702571 magnetization 

  free energy =  -0.143583382198E+04  energy without entropy=  -0.143583819988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.75980-17268.53357-16999.31734  -142.75561  -310.25117  -311.72345
  Hartree  2449.24800  2572.09978  2701.93543  -115.63786  -255.78210  -218.73473
  E(xc)   -3992.05495 -3991.59502 -3991.75451    -0.55474    -1.14972    -0.24709
  Local    2492.56872  2402.71498  2002.15214   255.11542   561.67411   520.09842
  n-local -2675.88931 -2675.88931 -2675.88931     0.00000     0.00000     0.00000
  augment  1408.89280  1408.89280  1408.89280     0.00000     0.00000     0.00000
  Kinetic 10507.53386 10499.82350 10505.58960     3.13630     1.55754     7.32337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.09213   -28.11830   -24.02266    -0.69649    -3.95134    -3.28348
  in kB     -11.43118   -19.97407   -17.06469    -0.49475    -2.80687    -2.33244
  external pressure =      -16.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.57 kB
  Total+kin.     6.234      -0.830       2.295      -1.255      -3.114      -2.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.83382198 eV

  energy  without entropy=    -1435.83819988  energy(sigma->0) =    -1435.83528128
 
 d Force = 0.2178243E+00[ 0.909E-01, 0.345E+00]  d Energy = 0.2175806E+00 0.244E-03
 d Force =-0.1046461E+02[-0.126E+02,-0.836E+01]  d Ewald  =-0.1046468E+02 0.744E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.833822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.435135 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5389: real time    0.6854
    FEWALD:  cpu time    0.0093: real time    0.0095

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4622.06       4594.22

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5128: real time   15.8418


--------------------------------------- Iteration   1741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0605
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7449: real time    3.7452
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8733: real time    3.8965

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2372240E+00  (-0.4875410E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6635158 magnetization 

  free energy =  -0.143607102433E+04  energy without entropy=  -0.143608109513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0638
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6768: real time    3.6771
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8074: real time    3.8365

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1015923E-01  (-0.1083118E-01)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6596735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.0173  1.7289  1.7289  1.6525  1.6525  1.6224  1.1686  1.1686  1.0572  1.0572
  0.9477  0.9477  0.6172  0.6172  0.7866  0.7866  0.7804  0.5831  0.5831  0.4561
  0.4561  0.2523  0.3643  0.3643  0.4429  0.4429  0.5484  0.3113  0.3113  0.4701
  0.4701  0.3384  0.3384  0.3784  0.3784  0.4272  0.4272  0.4383

  free energy =  -0.143608118356E+04  energy without entropy=  -0.143609157005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0602
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3832: real time    3.3836
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5126: real time    3.5389

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4068697E-03  (-0.5510613E-03)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6598539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.0199  1.6863  1.6863  1.7420  1.7420  1.5983  1.2358  1.2358  1.2820  1.0542
  1.0542  1.0266  0.8057  0.8057  0.6102  0.6102  0.7044  0.5790  0.5790  0.4473
  0.4473  0.5580  0.5580  0.2526  0.2526  0.3551  0.3551  0.3964  0.3964  0.4587
  0.4587  0.4498  0.4160  0.4160  0.3908  0.3908  0.3329  0.3329  0.3422

  free energy =  -0.143608159043E+04  energy without entropy=  -0.143609176857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1741(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0617
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2196: real time    2.2198
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2886: real time    2.3096

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3386280E-04  (-0.5750724E-04)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6598539 magnetization 

  free energy =  -0.143608162429E+04  energy without entropy=  -0.143609195807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0632: real time    0.0648
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.97286-17265.81596-17008.57575  -137.21052  -304.49567  -310.63688
  Hartree  2461.04160  2575.66078  2696.59994  -111.40449  -249.03047  -221.20413
  E(xc)   -3991.99675 -3991.34978 -3991.50723    -0.74848    -0.96698    -0.47638
  Local    2463.44434  2395.76210  2016.45048   246.05861   548.50419   521.74941
  n-local -2675.20440 -2675.20440 -2675.20440     0.00000     0.00000     0.00000
  augment  1408.81054  1408.81054  1408.81054     0.00000     0.00000     0.00000
  Kinetic 10506.47390 10498.44630 10505.05057     3.06945     2.14615     7.77530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.03511   -29.32190   -24.00732    -0.23543    -3.84278    -2.79268
  in kB     -12.10103   -20.82905   -17.05380    -0.16724    -2.72975    -1.98380
  external pressure =      -16.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.07 kB
  Total+kin.     5.956      -1.643       1.894      -1.131      -2.825      -2.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.08162429 eV

  energy  without entropy=    -1436.09195807  energy(sigma->0) =    -1436.08506888
 
 d Force = 0.2482020E+00[ 0.122E+00, 0.375E+00]  d Energy = 0.2478023E+00 0.400E-03
 d Force =-0.1024576E+02[-0.123E+02,-0.817E+01]  d Ewald  =-0.1024584E+02 0.770E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.081624  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.682937 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5335: real time    0.6194
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4618.97       4592.95

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4264: real time   15.6918


--------------------------------------- Iteration   1742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0611
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7533: real time    3.7537
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8801: real time    3.9051

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2671272E+00  (-0.5524067E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6466334 magnetization 

  free energy =  -0.143634871765E+04  energy without entropy=  -0.143636272529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0792
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6584: real time    3.6588
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8324

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1099874E-01  (-0.1169128E-01)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6486721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  1.8751  1.8751  1.7607  1.7607  1.6849  1.3474  1.3474  0.9964  0.9964  0.9845
  0.9845  0.8042  0.8042  0.6586  0.6586  0.5427  0.5427  0.5988  0.5988  0.4449
  0.4449  0.3982  0.3982  0.2696  0.5030  0.5030  0.4472  0.4472  0.3861  0.3861
  0.3364  0.3364  0.3607  0.3607  0.4022  0.4022

  free energy =  -0.143635971639E+04  energy without entropy=  -0.143637342260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0704
    SETDIJ:  cpu time    0.0253: real time    0.0262
     EDDAV:  cpu time    3.5122: real time    3.5125
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6512: real time    3.6784

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4101177E-03  (-0.6725310E-03)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6488061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  1.9703  1.9703  1.8080  1.8080  1.6307  1.3517  1.3517  0.9831  0.9831  0.9618
  0.9618  0.7662  0.7662  0.8070  0.8070  0.5598  0.5598  0.5889  0.5889  0.4437
  0.4437  0.5214  0.5214  0.4409  0.4409  0.2780  0.4100  0.4100  0.3746  0.3746
  0.3249  0.3249  0.3785  0.3785  0.3872  0.3993  0.3993

  free energy =  -0.143636012650E+04  energy without entropy=  -0.143637385890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1742(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0715: real time    0.1108
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3143: real time    2.3145
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4126: real time    2.4521

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2981906E-05  (-0.7398461E-04)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6488061 magnetization 

  free energy =  -0.143636012948E+04  energy without entropy=  -0.143637395227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.51585-17261.73972-17019.24529  -131.71404  -299.08125  -309.45260
  Hartree  2472.78744  2579.86194  2690.55341  -107.35593  -242.80677  -223.51234
  E(xc)   -3991.89652 -3991.07002 -3991.20900    -0.94023    -0.79413    -0.70221
  Local    2434.60557  2386.69324  2032.82631   237.32155   536.20967   523.20283
  n-local -2674.41989 -2674.41989 -2674.41989     0.00000     0.00000     0.00000
  augment  1408.74604  1408.74604  1408.74604     0.00000     0.00000     0.00000
  Kinetic 10505.21994 10497.10597 10504.32297     2.98066     2.80437     8.12877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.10475   -30.45392   -24.05693     0.29200    -3.66810    -2.33555
  in kB     -12.86086   -21.63319   -17.08904     0.20743    -2.60566    -1.65908
  external pressure =      -17.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.54 kB
  Total+kin.     5.556      -2.369       1.442      -0.983      -2.497      -2.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.36012948 eV

  energy  without entropy=    -1436.37395227  energy(sigma->0) =    -1436.36473708
 
 d Force = 0.2789533E+00[ 0.153E+00, 0.405E+00]  d Energy = 0.2785052E+00 0.448E-03
 d Force =-0.9863481E+01[-0.119E+02,-0.782E+01]  d Ewald  =-0.9863534E+01 0.530E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.360129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.961442 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5330: real time    0.6153
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4618.83       4594.78

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6868: real time   15.9713


--------------------------------------- Iteration   1743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0716
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    3.7189: real time    3.7193
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8458: real time    3.8814

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2967140E+00  (-0.6253505E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6388770 magnetization 

  free energy =  -0.143665684051E+04  energy without entropy=  -0.143667141759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0784
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6516: real time    3.6519
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8263

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1170913E-01  (-0.1232430E-01)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6389446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.0579  2.0579  1.9004  1.6913  1.5946  1.3322  1.3322  1.1444  1.0219  1.0219
  0.8443  0.8443  0.9257  0.8153  0.8153  0.5855  0.5855  0.5994  0.5994  0.4784
  0.4784  0.4095  0.4095  0.5060  0.5060  0.5596  0.2567  0.3415  0.3415  0.4541
  0.4541  0.3304  0.3304  0.4077  0.4077  0.4115  0.3928  0.3928  0.3567

  free energy =  -0.143666854965E+04  energy without entropy=  -0.143668325067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0647
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4300: real time    3.4304
       DOS:  cpu time    0.0022: real time    0.0104
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.5981

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4986306E-03  (-0.6419389E-03)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6378128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.0148  2.0148  1.9010  1.5872  1.3327  1.3327  1.3113  1.0788  1.0788  0.9758
  0.8654  0.7456  0.7456  0.5919  0.5919  0.6771  0.5512  0.5512  0.4265  0.4265
  0.4586  0.4586  0.2621  0.4720  0.4720  0.3336  0.3336  0.4293  0.4293  0.3095
  0.3821  0.3821  0.4114  0.4114  0.3916

  free energy =  -0.143666904828E+04  energy without entropy=  -0.143668383472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1743(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0605
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.3156: real time    2.3158
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3845: real time    2.4029

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4318800E-04  (-0.7266844E-04)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6378128 magnetization 

  free energy =  -0.143666909146E+04  energy without entropy=  -0.143668382686E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5630: real time    0.5634
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.59871-17256.31224-17031.26209  -126.27629  -294.06815  -308.11006
  Hartree  2484.96636  2584.63959  2683.71095  -103.79751  -237.10307  -225.65429
  E(xc)   -3991.75565 -3990.76219 -3990.86392    -1.12912    -0.63915    -0.91764
  Local    2405.91630  2375.76264  2051.44948   229.20596   524.83924   524.38578
  n-local -2673.56141 -2673.56141 -2673.56141     0.00000     0.00000     0.00000
  augment  1408.71187  1408.71187  1408.71187     0.00000     0.00000     0.00000
  Kinetic 10503.73660 10495.74382 10503.34913     2.90706     3.52574     8.37756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.21612   -31.40940   -24.09746     0.91010    -3.44541    -1.91866
  in kB     -13.65033   -22.31192   -17.11783     0.64649    -2.44747    -1.36294
  external pressure =      -17.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.05 kB
  Total+kin.     5.087      -2.931       0.998      -0.788      -2.145      -1.917


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.66909146 eV

  energy  without entropy=    -1436.68382686  energy(sigma->0) =    -1436.67400326
 
 d Force = 0.3095798E+00[ 0.184E+00, 0.435E+00]  d Energy = 0.3089620E+00 0.618E-03
 d Force =-0.9327184E+01[-0.113E+02,-0.731E+01]  d Ewald  =-0.9327206E+01 0.216E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.669091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.270404 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5350: real time    0.5988
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4615.59       4596.05

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5340: real time   15.7926


--------------------------------------- Iteration   1744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0670
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7450: real time    3.7514
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8696: real time    3.9066

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3286558E+00  (-0.5487278E-02)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6281842 magnetization 

  free energy =  -0.143699770405E+04  energy without entropy=  -0.143701155215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.1025
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6418: real time    3.6437
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8438

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1042667E-01  (-0.1100142E-01)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6247108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.0224  2.0224  1.9651  1.4837  1.4837  1.3399  1.3399  1.2294  1.0754  1.0754
  0.7508  0.7508  0.8585  0.6344  0.6344  0.7507  0.7507  0.6268  0.4454  0.4454
  0.4565  0.4565  0.3900  0.3900  0.2646  0.3320  0.3320  0.4708  0.4708  0.3111
  0.4135  0.4135  0.3884  0.3884  0.4093  0.3906  0.3906

  free energy =  -0.143700813073E+04  energy without entropy=  -0.143702203720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0640
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4974: real time    3.4978
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6342: real time    3.6553

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4468317E-03  (-0.5687416E-03)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6259089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.0352  2.0352  1.9426  1.4658  1.4658  1.3345  1.3345  1.2867  1.0753  1.0753
  0.7601  0.7601  0.6402  0.6402  0.8589  0.7932  0.7932  0.6342  0.4764  0.4764
  0.4946  0.4946  0.4255  0.4255  0.2636  0.3582  0.3582  0.3207  0.3207  0.4048
  0.4048  0.4392  0.4392  0.3189  0.4215  0.3878  0.3878  0.3860

  free energy =  -0.143700857756E+04  energy without entropy=  -0.143702234034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1744(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0649
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1709: real time    2.1711
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2450: real time    2.2644

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3820394E-04  (-0.5348791E-04)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6259089 magnetization 

  free energy =  -0.143700861576E+04  energy without entropy=  -0.143702240906E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.40710-17249.57492-17044.54128  -120.91122  -289.51352  -306.53833
  Hartree  2496.88801  2589.44598  2675.43145  -100.26605  -231.98454  -227.50966
  E(xc)   -3991.58510 -3990.43741 -3990.48445    -1.30824    -0.49927    -1.12181
  Local    2378.00790  2363.28369  2072.56335   221.24729   514.59366   525.09768
  n-local -2672.65225 -2672.65225 -2672.65225     0.00000     0.00000     0.00000
  augment  1408.68748  1408.68748  1408.68748     0.00000     0.00000     0.00000
  Kinetic 10502.13938 10494.43956 10502.23021     2.81231     4.27366     8.53295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.55316   -32.43935   -24.39697     1.57409    -3.13001    -1.53917
  in kB     -14.60011   -23.04356   -17.33059     1.11816    -2.22343    -1.09336
  external pressure =      -18.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.43 kB
  Total+kin.     4.413      -3.508       0.376      -0.570      -1.741      -1.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.00861576 eV

  energy  without entropy=    -1437.02240906  energy(sigma->0) =    -1437.01321353
 
 d Force = 0.3397646E+00[ 0.215E+00, 0.465E+00]  d Energy = 0.3395243E+00 0.240E-03
 d Force =-0.8650110E+01[-0.106E+02,-0.665E+01]  d Ewald  =-0.8650032E+01-0.776E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1687


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.008616  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.609928 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5305: real time    0.6121
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4618.27       4597.88

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4842: real time   15.8409


--------------------------------------- Iteration   1745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7480: real time    3.7483
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8738: real time    3.9031

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3586862E+00  (-0.4734667E-02)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6122762 magnetization 

  free energy =  -0.143736726373E+04  energy without entropy=  -0.143737876560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6605: real time    3.6608
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7977: real time    3.8181

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9397870E-02  (-0.9949634E-02)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6134749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  1.9776  1.9776  1.9828  1.5264  1.3896  1.3896  1.0518  1.0518  0.7926  0.7926
  0.8449  0.8449  0.7167  0.7167  0.7828  0.1216  0.5726  0.5726  0.4532  0.4532
  0.4197  0.4197  0.2737  0.3547  0.3547  0.4315  0.4315  0.3368  0.3556  0.3556
  0.5070  0.4785  0.4785  0.4235  0.4162

  free energy =  -0.143737666160E+04  energy without entropy=  -0.143738834000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0609
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4626: real time    3.4629
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5994: real time    3.6176

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3761563E-03  (-0.5235295E-03)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6120561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7475
  2.0458  2.0458  1.8935  1.5060  1.4474  1.4474  1.0304  1.0304  0.9223  0.9223
  0.8648  0.8648  0.7636  0.7636  0.7433  0.1209  0.5454  0.5454  0.4717  0.4717
  0.4250  0.4250  0.2837  0.3732  0.3732  0.4123  0.4123  0.3317  0.3558  0.3558
  0.4781  0.4781  0.4821  0.4821  0.3966  0.3966

  free energy =  -0.143737703775E+04  energy without entropy=  -0.143738871940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1745(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2859: real time    2.2862
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3568: real time    2.3755

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1281621E-04  (-0.6312195E-04)
 number of electron     895.9999856 magnetization 
 augmentation part      199.6120561 magnetization 

  free energy =  -0.143737705057E+04  energy without entropy=  -0.143738868378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5536: real time    0.5539
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.10072-17241.59848-17058.97263  -115.63558  -285.46918  -304.66082
  Hartree  2508.49724  2594.73473  2667.00791   -97.00149  -227.47420  -229.04963
  E(xc)   -3991.38190 -3990.09389 -3990.06933    -1.47712    -0.37991    -1.31254
  Local    2351.33304  2349.12316  2094.97458   213.63022   505.51408   525.20952
  n-local -2671.74861 -2671.74861 -2671.74861     0.00000     0.00000     0.00000
  augment  1408.69055  1408.69055  1408.69055     0.00000     0.00000     0.00000
  Kinetic 10500.44107 10493.16936 10500.94814     2.71859     5.01649     8.61674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.90081   -33.35465   -24.80086     2.23462    -2.79272    -1.19673
  in kB     -15.55742   -23.69375   -17.61749     1.58738    -1.98383    -0.85010
  external pressure =      -18.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.20 kB
  Total+kin.     3.683      -3.968      -0.307      -0.359      -1.338      -1.710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.37705057 eV

  energy  without entropy=    -1437.38868378  energy(sigma->0) =    -1437.38092831
 
 d Force = 0.3685224E+00[ 0.243E+00, 0.494E+00]  d Energy = 0.3684348E+00 0.876E-04
 d Force =-0.7851565E+01[-0.983E+01,-0.587E+01]  d Ewald  =-0.7851403E+01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.377051  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.978363 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5279: real time    0.5867
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4618.69       4597.31

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5621: real time   15.7789


--------------------------------------- Iteration   1746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0615
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7371: real time    3.7383
       DOS:  cpu time    0.0021: real time    2.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8635: real time    5.8906

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3854225E+00  (-0.5237277E-02)
 number of electron     895.9999809 magnetization 
 augmentation part      199.6011861 magnetization 

  free energy =  -0.143776246024E+04  energy without entropy=  -0.143777150205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0321: real time    0.1422
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6279: real time    3.6283
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.8654

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9730229E-02  (-0.1027020E-01)
 number of electron     895.9999809 magnetization 
 augmentation part      199.6005215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  2.0816  2.0816  1.8229  1.5436  1.4420  1.4420  1.1478  1.1478  1.1378  1.0326
  0.7986  0.7986  0.8045  0.8045  0.7426  0.5226  0.5226  0.1552  0.4730  0.4730
  0.5433  0.5433  0.4046  0.4046  0.2795  0.5386  0.3838  0.3838  0.4598  0.4598
  0.3521  0.3521  0.3525  0.3525  0.4650  0.4650  0.4028  0.4028

  free energy =  -0.143777219047E+04  energy without entropy=  -0.143778092178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0600
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4809: real time    3.4812
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6104: real time    3.6378

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3999972E-03  (-0.5434742E-03)
 number of electron     895.9999809 magnetization 
 augmentation part      199.5993000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7519
  2.0761  2.0761  1.8053  1.6523  1.3968  1.3968  1.2909  1.1536  1.1536  1.0586
  0.8083  0.8083  0.8072  0.8072  0.7287  0.5919  0.5919  0.5339  0.5339  0.4915
  0.4915  0.1939  0.3976  0.3976  0.4051  0.4051  0.2851  0.4227  0.4227  0.3519
  0.3519  0.3449  0.3449  0.5178  0.4344  0.4344  0.4823  0.4178  0.4581

  free energy =  -0.143777259046E+04  energy without entropy=  -0.143778170861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1746(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0712
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2506: real time    2.2541
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3289: real time    2.3512

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.8044772E-05  (-0.5712305E-04)
 number of electron     895.9999809 magnetization 
 augmentation part      199.5993000 magnetization 

  free energy =  -0.143777259851E+04  energy without entropy=  -0.143778162020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5529: real time    0.5533
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.81345-17232.48592-17074.41522  -110.46739  -281.98275  -302.40194
  Hartree  2519.74713  2600.24183  2657.64681   -93.78008  -223.66738  -230.20404
  E(xc)   -3991.15449 -3989.74234 -3989.62799    -1.62565    -0.28101    -1.48313
  Local    2325.98713  2333.60615  2119.30685   206.14853   497.76068   524.59341
  n-local -2670.87687 -2670.87687 -2670.87687     0.00000     0.00000     0.00000
  augment  1408.70426  1408.70426  1408.70426     0.00000     0.00000     0.00000
  Kinetic 10498.67666 10491.98509 10499.55254     2.58510     5.72619     8.63561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.36111   -34.19928   -25.34109     2.86050    -2.44428    -0.86010
  in kB     -16.59476   -24.29374   -18.00125     2.03198    -1.73631    -0.61098
  external pressure =      -19.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -0.86 kB
  Total+kin.     2.819      -4.344      -1.069      -0.168      -0.945      -1.605


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.77259851 eV

  energy  without entropy=    -1437.78162020  energy(sigma->0) =    -1437.77560574
 
 d Force = 0.3952604E+00[ 0.270E+00, 0.520E+00]  d Energy = 0.3955479E+00-0.288E-03
 d Force =-0.6957735E+01[-0.893E+01,-0.498E+01]  d Ewald  =-0.6957442E+01-0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.772599  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.373911 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5332: real time    0.6231
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4618.97       4595.06

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4901: real time   17.8495


--------------------------------------- Iteration   1747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0590
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7774: real time    3.7778
       DOS:  cpu time    0.0019: real time    0.0048
    CHARGE:  cpu time    0.0594: real time    0.0605
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9039: real time    3.9307

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4083672E+00  (-0.6764765E-02)
 number of electron     895.9999740 magnetization 
 augmentation part      199.5885607 magnetization 

  free energy =  -0.143818095769E+04  energy without entropy=  -0.143818760122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.1217
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6279: real time    3.6283
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7654: real time    3.8431

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1062153E-01  (-0.1134925E-01)
 number of electron     895.9999740 magnetization 
 augmentation part      199.5840360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.0665  2.0665  1.8120  1.8120  1.3943  1.3943  1.2783  1.1509  1.1509  1.0376
  0.7602  0.7602  0.8163  0.5150  0.5150  0.2099  0.4743  0.4743  0.6025  0.6025
  0.5531  0.5531  0.4448  0.4448  0.3121  0.3121  0.3840  0.3840  0.4501  0.4501
  0.4626  0.3596  0.3596  0.3625  0.3625  0.3874

  free energy =  -0.143819157922E+04  energy without entropy=  -0.143819848496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0292
     EDDAV:  cpu time    3.5070: real time    3.5074
       DOS:  cpu time    0.0019: real time    0.0075
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0079: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.6496: real time    3.6819

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4316118E-03  (-0.6501314E-03)
 number of electron     895.9999740 magnetization 
 augmentation part      199.5861280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.1608  1.9240  1.9240  1.8878  1.6235  1.3193  1.3193  1.1449  1.1449  0.9372
  0.8521  0.7637  0.7637  0.5293  0.5293  0.5830  0.5830  0.5968  0.4764  0.4764
  0.5478  0.5478  0.2205  0.4441  0.4441  0.4484  0.4298  0.4298  0.3784  0.3784
  0.3161  0.3161  0.3558  0.3558  0.3843  0.3632  0.3632

  free energy =  -0.143819201083E+04  energy without entropy=  -0.143819895107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1747(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0717
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.3592: real time    2.3594
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4383: real time    2.4572

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2523833E-05  (-0.7483565E-04)
 number of electron     895.9999740 magnetization 
 augmentation part      199.5861280 magnetization 

  free energy =  -0.143819201336E+04  energy without entropy=  -0.143819887664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0414: real time    0.0420
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.64752-17222.36946-17090.69903  -105.42580  -279.09812  -299.69003
  Hartree  2530.22787  2606.13816  2647.99516   -90.70209  -220.70928  -231.05153
  E(xc)   -3990.92011 -3989.40396 -3989.18146    -1.75606    -0.20517    -1.62660
  Local    2302.44132  2316.59933  2144.60714   198.85715   491.53888   523.28641
  n-local -2670.04585 -2670.04585 -2670.04585     0.00000     0.00000     0.00000
  augment  1408.68624  1408.68624  1408.68624     0.00000     0.00000     0.00000
  Kinetic 10496.85871 10490.86286 10498.02077     2.42465     6.36291     8.57598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.03082   -35.16416   -26.24850     3.39785    -2.11077    -0.50577
  in kB     -17.78085   -24.97915   -18.64583     2.41369    -1.49940    -0.35927
  external pressure =      -20.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.70 kB
  Total+kin.     1.752      -4.776      -2.068      -0.031      -0.585      -1.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.19201336 eV

  energy  without entropy=    -1438.19887664  energy(sigma->0) =    -1438.19430112
 
 d Force = 0.4193746E+00[ 0.294E+00, 0.545E+00]  d Energy = 0.4194148E+00-0.403E-04
 d Force =-0.5998596E+01[-0.797E+01,-0.403E+01]  d Ewald  =-0.5998191E+01-0.405E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1884


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.192013  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.793326 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5300: real time    0.5970
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4618.55       4594.64

    ORTHCH:  cpu time    0.2630: real time    0.2631
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7037: real time   16.1046


--------------------------------------- Iteration   1748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0608
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7429: real time    3.7433
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8696: real time    3.8946

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4270836E+00  (-0.7281945E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5695950 magnetization 

  free energy =  -0.143861909441E+04  energy without entropy=  -0.143862518427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0856
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6109: real time    3.6112
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7383: real time    3.7919

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1119475E-01  (-0.1191597E-01)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5704830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.0559  1.9864  1.8644  1.8644  1.6881  1.3881  1.3881  1.2006  1.2006  1.0085
  1.0085  0.9544  0.7543  0.7543  0.6672  0.5172  0.5172  0.6141  0.4953  0.4953
  0.5422  0.5422  0.2243  0.4413  0.4413  0.4869  0.4869  0.3065  0.3065  0.3923
  0.3923  0.3103  0.3103  0.3843  0.3843  0.4246  0.4246  0.3806  0.3806

  free energy =  -0.143863028916E+04  energy without entropy=  -0.143863604582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0616
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4945: real time    3.4949
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6318: real time    3.6519

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4509340E-03  (-0.6914788E-03)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5705457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.2260  2.0137  2.0137  1.6040  1.6040  1.2843  1.1177  1.1177  0.9606  0.9606
  0.8561  0.7579  0.7579  0.6559  0.6559  0.5198  0.5198  0.5970  0.5192  0.5192
  0.2566  0.2566  0.3627  0.3627  0.4437  0.4437  0.3888  0.3888  0.4580  0.4580
  0.3437  0.3437  0.3431  0.3738  0.3738

  free energy =  -0.143863074009E+04  energy without entropy=  -0.143863666000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1748(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0641
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4924: real time    2.4927
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5630: real time    2.5840

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.4707731E-04  (-0.8798174E-04)
 number of electron     895.9999794 magnetization 
 augmentation part      199.5705457 magnetization 

  free energy =  -0.143863078717E+04  energy without entropy=  -0.143863673062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17115.67517-17211.40705-17107.62433  -100.52926  -276.85302  -296.46405
  Hartree  2540.40856  2611.88079  2637.42650   -87.66269  -218.57864  -231.37408
  E(xc)   -3990.66667 -3989.07233 -3988.72206    -1.85745    -0.14978    -1.75222
  Local    2280.35267  2298.87988  2171.32334   191.70083   486.90939   520.89611
  n-local -2669.30742 -2669.30742 -2669.30742     0.00000     0.00000     0.00000
  augment  1408.68923  1408.68923  1408.68923     0.00000     0.00000     0.00000
  Kinetic 10495.01448 10489.86815 10496.44858     2.20444     6.88703     8.48460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.81579   -36.10023   -27.39763     3.85588    -1.78502    -0.20965
  in kB     -19.04882   -25.64410   -19.46213     2.73905    -1.26800    -0.14892
  external pressure =      -21.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -2.61 kB
  Total+kin.     0.547      -5.162      -3.211       0.066      -0.254      -1.360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.63078717 eV

  energy  without entropy=    -1438.63673062  energy(sigma->0) =    -1438.63276832
 
 d Force = 0.4386873E+00[ 0.312E+00, 0.566E+00]  d Energy = 0.4387738E+00-0.866E-04
 d Force =-0.5009888E+01[-0.699E+01,-0.303E+01]  d Ewald  =-0.5009352E+01-0.536E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0106

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.630787  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.232100 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5333: real time    0.6498
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36839.53 KBytes
  max/ min on nodes  :       4617.14       4593.52

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7481: real time   16.0748


--------------------------------------- Iteration   1749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7771: real time    3.7774
       DOS:  cpu time    0.0019: real time    0.0043
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9017: real time    3.9301

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4406460E+00  (-0.7008796E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5582661 magnetization 

  free energy =  -0.143907138612E+04  energy without entropy=  -0.143907781593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0774
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6625: real time    3.6628
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8026: real time    3.8330

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1095916E-01  (-0.1158039E-01)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5550912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.2001  1.9243  1.9243  1.8537  1.7251  1.2683  1.0863  1.0863  1.0879  1.0879
  0.8796  0.8796  0.8479  0.7054  0.7054  0.6989  0.5343  0.5343  0.5357  0.5357
  0.4138  0.4138  0.5290  0.2703  0.2703  0.4431  0.4431  0.4006  0.4006  0.3145
  0.3145  0.4452  0.3944  0.3944  0.3656  0.3656  0.3529

  free energy =  -0.143908234528E+04  energy without entropy=  -0.143908889642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0744
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4324: real time    3.4332
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5734: real time    3.6022

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4411278E-03  (-0.6207863E-03)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5554980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.2233  1.8951  1.8951  1.8778  1.8778  1.0938  1.0938  1.2503  1.0773  1.0773
  0.9338  0.9338  0.8338  0.7765  0.7108  0.7108  0.5332  0.5332  0.5327  0.5327
  0.4248  0.4248  0.2713  0.2713  0.4405  0.4405  0.3168  0.3168  0.3908  0.3908
  0.4727  0.4727  0.4750  0.4184  0.3813  0.3813  0.3539  0.3724

  free energy =  -0.143908278641E+04  energy without entropy=  -0.143908930426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1749(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0259
     EDDAV:  cpu time    2.3091: real time    2.3094
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3837: real time    2.4089

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3345020E-04  (-0.6612593E-04)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5554980 magnetization 

  free energy =  -0.143908281986E+04  energy without entropy=  -0.143908950426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0085: real time    0.0085
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.93865-17199.77998-17124.96810   -95.79482  -275.28288  -292.67402
  Hartree  2550.12995  2617.08987  2626.82897   -84.56754  -217.36089  -230.76725
  E(xc)   -3990.40018 -3988.75149 -3988.26467    -1.93308    -0.11642    -1.85399
  Local    2259.89293  2281.03269  2198.34642   184.51476   483.96411   516.98317
  n-local -2668.65792 -2668.65792 -2668.65792     0.00000     0.00000     0.00000
  augment  1408.68170  1408.68170  1408.68170     0.00000     0.00000     0.00000
  Kinetic 10493.17929 10488.98436 10494.86735     1.94544     7.27862     8.37343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.74436   -37.03224   -28.79773     4.16476    -1.51745     0.06133
  in kB     -20.41879   -26.30616   -20.45671     2.95847    -1.07794     0.04357
  external pressure =      -22.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -3.61 kB
  Total+kin.    -0.817      -5.525      -4.500       0.077       0.012      -1.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.08281986 eV

  energy  without entropy=    -1439.08950426  energy(sigma->0) =    -1439.08504799
 
 d Force = 0.4519566E+00[ 0.323E+00, 0.581E+00]  d Energy = 0.4520327E+00-0.761E-04
 d Force =-0.4020905E+01[-0.601E+01,-0.203E+01]  d Ewald  =-0.4020245E+01-0.660E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1925


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.082820  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.684132 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5349: real time    0.6421
    FEWALD:  cpu time    0.0088: real time    0.0092

 real space projection operators:
  total allocation   :      36839.11 KBytes
  max/ min on nodes  :       4618.27       4593.09

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6092: real time   15.9916


--------------------------------------- Iteration   1750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0873
    SETDIJ:  cpu time    0.0262: real time    0.0294
     EDDAV:  cpu time    3.7973: real time    3.7979
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9231: real time    3.9806

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4486065E+00  (-0.5001691E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5405394 magnetization 

  free energy =  -0.143953139289E+04  energy without entropy=  -0.143954066247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0764
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6197: real time    3.6200
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7599: real time    3.7900

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8817013E-02  (-0.9455860E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5400788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.2086  1.9980  1.9165  1.9165  1.3942  1.3942  1.2781  0.9640  0.9640  0.9303
  0.9303  0.7828  0.7828  0.8478  0.6736  0.6736  0.5032  0.5032  0.6078  0.2950
  0.2950  0.2578  0.4819  0.4819  0.4080  0.4080  0.3204  0.3807  0.3807  0.3733
  0.3733  0.4465  0.3742  0.4028  0.4028

  free energy =  -0.143954020991E+04  energy without entropy=  -0.143954937217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4248: real time    3.4251
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5698: real time    3.5886

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3300533E-03  (-0.5256210E-03)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5410111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.1716  2.1716  1.9108  1.9108  1.3443  1.3443  1.3047  1.0586  1.0586  0.9366
  0.9366  0.8048  0.8048  0.8281  0.4877  0.4877  0.6524  0.6349  0.6349  0.5245
  0.5245  0.3021  0.3021  0.2573  0.4196  0.4196  0.3215  0.3794  0.3794  0.3769
  0.3769  0.4599  0.4599  0.4520  0.3663  0.4000

  free energy =  -0.143954053996E+04  energy without entropy=  -0.143954957863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1750(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3339: real time    2.3342
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4053: real time    2.4227

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1531269E-04  (-0.6059192E-04)
 number of electron     895.9999944 magnetization 
 augmentation part      199.5410111 magnetization 

  free energy =  -0.143954055527E+04  energy without entropy=  -0.143954958436E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.45034-17187.68720-17142.48321   -91.23740  -274.41539  -288.28718
  Hartree  2559.33072  2622.18167  2616.30748   -81.46139  -216.92966  -229.83811
  E(xc)   -3990.12059 -3988.44378 -3987.80298    -1.97878    -0.09358    -1.93108
  Local    2241.29029  2262.94518  2225.42879   177.40346   482.69099   512.11887
  n-local -2668.06948 -2668.06948 -2668.06948     0.00000     0.00000     0.00000
  augment  1408.69676  1408.69676  1408.69676     0.00000     0.00000     0.00000
  Kinetic 10491.35324 10488.17435 10493.23730     1.65479     7.46714     8.23194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.60088   -37.83399   -30.31681     4.38068    -1.28050     0.29443
  in kB     -21.73759   -26.87568   -21.53579     3.11185    -0.90961     0.20915
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -4.60 kB
  Total+kin.    -2.184      -5.780      -5.838       0.048       0.231      -1.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.54055527 eV

  energy  without entropy=    -1439.54958436  energy(sigma->0) =    -1439.54356497
 
 d Force = 0.4579516E+00[ 0.327E+00, 0.589E+00]  d Energy = 0.4577354E+00 0.216E-03
 d Force =-0.3067164E+01[-0.507E+01,-0.106E+01]  d Ewald  =-0.3066430E+01-0.734E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1846


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.540555  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.141868 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5296: real time    0.6565
    FEWALD:  cpu time    0.0076: real time    0.0090

 real space projection operators:
  total allocation   :      36828.70 KBytes
  max/ min on nodes  :       4617.98       4590.70

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5862: real time   16.0053


--------------------------------------- Iteration   1751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0773
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7859: real time    3.7863
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9121: real time    3.9537

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4445432E+00  (-0.6001217E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5294038 magnetization 

  free energy =  -0.143998508317E+04  energy without entropy=  -0.143999781446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0694
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6235: real time    3.6238
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7629: real time    3.7858

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9774579E-02  (-0.1036813E-01)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5259124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2149  2.2149  1.8970  1.8970  1.3988  1.3988  1.1833  1.1833  1.2107  1.0699
  1.0699  0.9288  0.9288  0.5533  0.5533  0.7684  0.6630  0.6630  0.5132  0.5132
  0.3356  0.3356  0.5399  0.5399  0.2594  0.4403  0.4403  0.2932  0.3694  0.3694
  0.4242  0.4242  0.4480  0.4480  0.3375  0.3375  0.3797  0.3797

  free energy =  -0.143999485775E+04  energy without entropy=  -0.144000764637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0795
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4321: real time    3.4324
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5689: real time    3.6068

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4080205E-03  (-0.5462468E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5272340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2216  2.2216  1.8788  1.8788  1.7025  1.3664  1.1993  1.1993  1.1445  1.0904
  1.0904  0.9048  0.9048  0.6393  0.6393  0.8157  0.7175  0.7175  0.4973  0.4973
  0.3217  0.3217  0.2530  0.4577  0.4577  0.3564  0.3564  0.4962  0.4492  0.4492
  0.3887  0.3887  0.3307  0.3307  0.3222  0.4599  0.4330  0.4330  0.3692

  free energy =  -0.143999526577E+04  energy without entropy=  -0.144000806398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1751(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0621
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    2.2088: real time    2.2090
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2710: real time    2.2987

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2618318E-04  (-0.5755360E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5272340 magnetization 

  free energy =  -0.143999529195E+04  energy without entropy=  -0.144000808735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5540: real time    0.5543
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.19714-17175.34202-17159.90410   -86.87053  -274.27078  -283.28852
  Hartree  2567.20791  2627.31069  2606.22692   -78.50192  -217.41416  -228.21595
  E(xc)   -3989.82132 -3988.14318 -3987.33670    -1.99042    -0.07795    -1.98572
  Local    2225.31554  2244.64473  2251.88332   170.55739   483.23202   505.88315
  n-local -2667.51384 -2667.51384 -2667.51384     0.00000     0.00000     0.00000
  augment  1408.75178  1408.75178  1408.75178     0.00000     0.00000     0.00000
  Kinetic 10489.58253 10487.41391 10491.63265     1.32462     7.44401     8.06361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.30601   -38.50941   -31.89145     4.51913    -1.08686     0.45658
  in kB     -22.94884   -27.35547   -22.65435     3.21020    -0.77206     0.32433
  external pressure =      -24.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -5.54 kB
  Total+kin.    -3.497      -5.938      -7.176      -0.008       0.395      -1.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.99529195 eV

  energy  without entropy=    -1440.00808735  energy(sigma->0) =    -1439.99955708
 
 d Force = 0.4551511E+00[ 0.322E+00, 0.589E+00]  d Energy = 0.4547367E+00 0.414E-03
 d Force =-0.2178171E+01[-0.421E+01,-0.147E+00]  d Ewald  =-0.2177419E+01-0.752E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.995292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.596605 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5255: real time    0.5823
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36836.72 KBytes
  max/ min on nodes  :       4621.78       4591.12

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4359: real time   15.7178


--------------------------------------- Iteration   1752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.7060: real time    3.7064
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8323: real time    3.8566

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4347358E+00  (-0.4757808E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5157922 magnetization 

  free energy =  -0.144043000160E+04  energy without entropy=  -0.144044681540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0751: real time    0.1087
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6432: real time    3.6437
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8478

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7989864E-02  (-0.8585983E-02)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5142733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2108  2.0795  1.9214  1.7784  1.7784  1.4049  1.4049  1.1997  1.1997  0.9591
  0.9591  0.7693  0.7693  0.5508  0.5508  0.5890  0.5890  0.5079  0.5079  0.5998
  0.3337  0.3337  0.2527  0.2600  0.5219  0.5219  0.3763  0.3763  0.3332  0.5077
  0.4541  0.4541  0.3882  0.3882  0.4141  0.4672

  free energy =  -0.144043799146E+04  energy without entropy=  -0.144045482654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1118
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3352: real time    3.3356
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5083: real time    3.5417

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2978765E-03  (-0.4834109E-03)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5136399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2744  2.0618  1.8871  1.7715  1.7715  1.4309  1.4309  1.1989  1.1989  0.9668
  0.9668  0.7862  0.7862  0.5467  0.5467  0.6646  0.6646  0.6491  0.5162  0.5162
  0.2739  0.2739  0.2755  0.2985  0.2985  0.5431  0.4680  0.4680  0.3902  0.3902
  0.3406  0.4523  0.4523  0.4671  0.4037  0.4037  0.3879

  free energy =  -0.144043828934E+04  energy without entropy=  -0.144045498020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1752(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0613
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2564: real time    2.2566
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3269: real time    2.3457

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.9135205E-05  (-0.5218100E-04)
 number of electron     895.9999717 magnetization 
 augmentation part      199.5136399 magnetization 

  free energy =  -0.144043829847E+04  energy without entropy=  -0.144045507288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5683: real time    0.5687
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.14591-17162.96881-17176.95131   -82.70667  -274.85900  -277.68147
  Hartree  2574.77626  2631.96138  2596.25763   -75.50918  -218.70025  -225.93914
  E(xc)   -3989.51295 -3987.86050 -3986.88582    -1.97191    -0.07235    -2.01918
  Local    2210.88904  2226.89109  2277.74909   163.74763   485.49386   498.27665
  n-local -2666.94875 -2666.94875 -2666.94875     0.00000     0.00000     0.00000
  augment  1408.81814  1408.81814  1408.81814     0.00000     0.00000     0.00000
  Kinetic 10487.82207 10486.66031 10490.04740     0.99976     7.18710     7.89071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.93356   -39.07862   -33.54509     4.55963    -0.95064     0.52757
  in kB     -24.10498   -27.75981   -23.82903     3.23897    -0.67530     0.37477
  external pressure =      -25.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -6.45 kB
  Total+kin.    -4.805      -6.017      -8.530      -0.102       0.495      -1.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.43829847 eV

  energy  without entropy=    -1440.45507288  energy(sigma->0) =    -1440.44388994
 
 d Force = 0.4430204E+00[ 0.307E+00, 0.579E+00]  d Energy = 0.4430065E+00 0.138E-04
 d Force =-0.1377593E+01[-0.344E+01, 0.682E+00]  d Ewald  =-0.1376858E+01-0.736E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.438298  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.039611 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5249: real time    0.5944
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36840.80 KBytes
  max/ min on nodes  :       4622.77       4590.42

    ORTHCH:  cpu time    0.2637: real time    0.2637
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4270: real time   15.7230


--------------------------------------- Iteration   1753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0605
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7864: real time    3.7868
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9130: real time    3.9375

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4146402E+00  (-0.4547723E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5034517 magnetization 

  free energy =  -0.144085292950E+04  energy without entropy=  -0.144087290046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0969
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6645: real time    3.6650
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8137: real time    3.8571

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7689828E-02  (-0.8248389E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5015102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2283  2.0677  2.0633  1.7974  1.7974  1.5815  1.3021  1.3021  1.1554  0.9535
  0.9535  0.8397  0.8397  0.7641  0.7641  0.5498  0.5498  0.7012  0.5238  0.5238
  0.4515  0.4515  0.2284  0.3526  0.3526  0.2567  0.5490  0.4799  0.4799  0.4925
  0.3322  0.3524  0.3524  0.3670  0.3670  0.3917  0.3917  0.4312  0.4312

  free energy =  -0.144086061933E+04  energy without entropy=  -0.144088075899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0627
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3016: real time    3.3019
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4393: real time    3.4594

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2819562E-03  (-0.4205883E-03)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5011202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.0924  2.0924  2.1212  1.8433  1.8433  1.1713  1.1713  1.0720  0.9766  0.9766
  0.7957  0.7957  0.7056  0.7056  0.6126  0.6126  0.4289  0.4289  0.4364  0.4364
  0.2709  0.2709  0.2676  0.5549  0.5021  0.5021  0.4477  0.4477  0.3222  0.3737
  0.3737  0.3992  0.3992  0.3821  0.4736

  free energy =  -0.144086090128E+04  energy without entropy=  -0.144088076647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1753(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0616
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1784: real time    2.1786
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2408: real time    2.2681

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3838609E-04  (-0.4656683E-04)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5011202 magnetization 

  free energy =  -0.144086093967E+04  energy without entropy=  -0.144088084441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5681: real time    0.5685
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0671: real time    0.0673
    FORHAR:  cpu time    0.0406: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.24542-17150.79727-17193.34216   -78.75514  -276.17997  -271.48741
  Hartree  2581.62968  2635.87839  2586.63341   -72.50193  -220.84280  -223.03419
  E(xc)   -3989.20128 -3987.59619 -3986.45092    -1.92008    -0.07700    -2.02629
  Local    2198.28102  2210.09051  2302.51763   157.00460   489.49472   489.39123
  n-local -2666.37093 -2666.37093 -2666.37093     0.00000     0.00000     0.00000
  augment  1408.89786  1408.89786  1408.89786     0.00000     0.00000     0.00000
  Kinetic 10486.11300 10485.88198 10488.51314     0.67615     6.72539     7.71655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.52754   -39.64714   -35.23344     4.50359    -0.87966     0.55989
  in kB     -25.23728   -28.16367   -25.02837     3.19916    -0.62487     0.39772
  external pressure =      -26.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -7.37 kB
  Total+kin.    -6.135      -6.100      -9.865      -0.232       0.528      -0.973


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.86093967 eV

  energy  without entropy=    -1440.88084441  energy(sigma->0) =    -1440.86757458
 
 d Force = 0.4225014E+00[ 0.284E+00, 0.561E+00]  d Energy = 0.4226412E+00-0.140E-03
 d Force =-0.6821821E+00[-0.277E+01, 0.141E+01]  d Ewald  =-0.6814653E+00-0.717E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.860940  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.462252 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5281: real time    0.5958
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36841.50 KBytes
  max/ min on nodes  :       4619.53       4591.41

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3654: real time   15.6393


--------------------------------------- Iteration   1754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0628
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7502: real time    3.7505
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8768: real time    3.9031

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3877447E+00  (-0.4222923E-02)
 number of electron     895.9999623 magnetization 
 augmentation part      199.4903496 magnetization 

  free energy =  -0.144124864597E+04  energy without entropy=  -0.144127030398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6614: real time    3.6617
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8217

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6622196E-02  (-0.7184345E-02)
 number of electron     895.9999623 magnetization 
 augmentation part      199.4874840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.0799  2.0799  2.0825  1.8692  1.8692  1.3008  0.9634  0.9634  0.9848  0.9848
  1.0577  1.0577  0.5060  0.5060  0.6817  0.6817  0.6955  0.6955  0.5093  0.5093
  0.2546  0.2811  0.3004  0.3004  0.4222  0.4222  0.5315  0.5315  0.3647  0.3647
  0.4849  0.4849  0.4796  0.4039  0.4039  0.3784  0.3992

  free energy =  -0.144125526816E+04  energy without entropy=  -0.144127698292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.2913: real time    3.2916
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.4284: real time    3.4500

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2807943E-03  (-0.3709609E-03)
 number of electron     895.9999623 magnetization 
 augmentation part      199.4885464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1332  2.0614  2.0614  1.8741  1.8741  1.2951  1.0784  1.0784  0.9613  0.9613
  1.0615  1.0615  0.6178  0.6178  0.6830  0.6830  0.7382  0.7382  0.4944  0.4944
  0.2505  0.2505  0.3076  0.3474  0.3474  0.4932  0.4932  0.5186  0.5186  0.4125
  0.4125  0.4904  0.4769  0.3759  0.3759  0.4013  0.4013  0.3930

  free energy =  -0.144125554896E+04  energy without entropy=  -0.144127718390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1754(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0568: real time    0.0872
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    2.2036: real time    2.2040
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2878: real time    2.3190

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6406764E-05  (-0.4222553E-04)
 number of electron     895.9999623 magnetization 
 augmentation part      199.4885464 magnetization 

  free energy =  -0.144125555537E+04  energy without entropy=  -0.144127716597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5629: real time    0.5633
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0644: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0419
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.42858-17139.05469-17208.80028   -75.02348  -278.21820  -264.74527
  Hartree  2587.86506  2639.15470  2577.67689   -69.45559  -223.69707  -219.54766
  E(xc)   -3988.88502 -3987.34882 -3986.03497    -1.83715    -0.08547    -2.01212
  Local    2187.41194  2194.45279  2325.61478   150.32266   495.11673   479.26419
  n-local -2665.77809 -2665.77809 -2665.77809     0.00000     0.00000     0.00000
  augment  1409.00306  1409.00306  1409.00306     0.00000     0.00000     0.00000
  Kinetic 10484.44286 10485.08907 10487.07828     0.38130     6.04244     7.55954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.00025   -40.11345   -36.87181     4.38774    -0.84158     0.51869
  in kB     -26.28343   -28.49492   -26.19220     3.11687    -0.59782     0.36846
  external pressure =      -26.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -8.22 kB
  Total+kin.    -7.420      -6.120     -11.120      -0.370       0.519      -0.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.25555537 eV

  energy  without entropy=    -1441.27716597  energy(sigma->0) =    -1441.26275890
 
 d Force = 0.3942754E+00[ 0.254E+00, 0.535E+00]  d Energy = 0.3946157E+00-0.340E-03
 d Force =-0.1021558E+00[-0.222E+01, 0.202E+01]  d Ewald  =-0.1015096E+00-0.646E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.255555  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.856868 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5304: real time    0.6265
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.02 KBytes
  max/ min on nodes  :       4622.34       4588.17

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3404: real time   15.6278


--------------------------------------- Iteration   1755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0899
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.7514: real time    3.7580
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8782: real time    3.9393

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3523160E+00  (-0.4303172E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.4776509 magnetization 

  free energy =  -0.144160786497E+04  energy without entropy=  -0.144162983793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0743: real time    0.1001
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    3.6459: real time    3.6462
       DOS:  cpu time    0.0021: real time    0.0041
    CHARGE:  cpu time    0.0587: real time    0.0638
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8140: real time    3.8480

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6861149E-02  (-0.7526517E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.4753285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1470  1.9727  1.9727  2.0236  1.5256  1.4274  1.4274  0.8866  0.8866  0.9135
  0.9135  0.8382  0.8382  0.7334  0.7334  0.5628  0.5628  0.4828  0.4828  0.6100
  0.4659  0.4659  0.2682  0.2961  0.2961  0.5140  0.4874  0.4874  0.3091  0.3840
  0.3840  0.4359  0.4359  0.3660  0.3660

  free energy =  -0.144161472612E+04  energy without entropy=  -0.144163678388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.5865: real time    3.5938
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7231: real time    3.7574

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2947849E-03  (-0.4805066E-03)
 number of electron     895.9999704 magnetization 
 augmentation part      199.4760870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  1.9874  1.9874  2.0985  2.0436  1.5908  1.4104  1.4104  0.9741  0.9741  0.9793
  0.9793  0.8264  0.8264  0.7614  0.7614  0.6071  0.6071  0.5053  0.5053  0.6094
  0.2705  0.2705  0.4627  0.4627  0.2690  0.4878  0.4878  0.4849  0.4849  0.3816
  0.3816  0.3414  0.4168  0.4168  0.3814  0.3814

  free energy =  -0.144161502091E+04  energy without entropy=  -0.144163717305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1755(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0618
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.9262: real time    2.9265
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.0565: real time    3.0838

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.6819444E-04  (-0.1115321E-03)
 number of electron     895.9999704 magnetization 
 augmentation part      199.4763397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.0328  2.0328  2.1195  2.0216  1.8325  1.3384  1.3384  1.2023  1.2023  0.9397
  0.9397  0.8966  0.8193  0.8193  0.6454  0.6454  0.6603  0.6603  0.4926  0.4926
  0.2780  0.2780  0.2668  0.4626  0.4626  0.5129  0.5129  0.4701  0.4701  0.3782
  0.3782  0.3449  0.3449  0.4206  0.4206  0.4458  0.3874

  free energy =  -0.144161495271E+04  energy without entropy=  -0.144163707350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1755(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0691
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    1.9204: real time    1.9235
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    1.9976: real time    2.0211

 eigenvalue-minimisations  :   744
 total energy-change (2. order) : 0.1770608E-04  (-0.2477341E-04)
 number of electron     895.9999704 magnetization 
 augmentation part      199.4763397 magnetization 

  free energy =  -0.144161493501E+04  energy without entropy=  -0.144163713068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5622: real time    0.5626
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0418: real time    0.0423
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.62006-17127.96154-17223.06040   -71.51624  -280.94454  -257.50976
  Hartree  2593.30191  2641.61916  2569.54317   -66.34303  -227.49855  -215.33085
  E(xc)   -3988.59592 -3987.13601 -3985.66305    -1.71744    -0.10313    -1.97212
  Local    2178.28159  2180.31210  2346.60489   143.73202   502.49432   467.82061
  n-local -2665.15057 -2665.15057 -2665.15057     0.00000     0.00000     0.00000
  augment  1409.05106  1409.05106  1409.05106     0.00000     0.00000     0.00000
  Kinetic 10482.83337 10484.23569 10485.70108     0.10612     5.20502     7.45714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.53010   -40.66159   -38.60530     4.26144    -0.84687     0.46503
  in kB     -27.37017   -28.88429   -27.42359     3.02715    -0.60158     0.33034
  external pressure =      -27.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -9.13 kB
  Total+kin.    -8.782      -6.213     -12.396      -0.481       0.463      -0.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.61493501 eV

  energy  without entropy=    -1441.63713068  energy(sigma->0) =    -1441.62233356
 
 d Force = 0.3590341E+00[ 0.217E+00, 0.501E+00]  d Energy = 0.3593796E+00-0.345E-03
 d Force = 0.3576561E+00[-0.179E+01, 0.251E+01]  d Ewald  = 0.3582196E+00-0.563E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.614935  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.216248 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5259: real time    0.6428
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4626.28       4587.61

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   18.4145: real time   18.8117


--------------------------------------- Iteration   1756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0647
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7383: real time    3.7387
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.8959

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3111963E+00  (-0.4641643E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.4661972 magnetization 

  free energy =  -0.144192614898E+04  energy without entropy=  -0.144194838049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0642
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6168: real time    3.6172
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7498: real time    3.7794

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7487094E-02  (-0.8518105E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.4643087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.1684  2.1684  1.9716  1.9716  2.0135  1.4329  1.4329  1.2713  1.0983  1.0237
  1.0237  0.7743  0.7743  0.8452  0.8452  0.7440  0.7440  0.6730  0.5089  0.5089
  0.2717  0.2717  0.2864  0.4944  0.4944  0.5065  0.5065  0.4700  0.4700  0.3886
  0.3886  0.3263  0.4561  0.4561  0.3508  0.3914  0.3914  0.3914  0.4479

  free energy =  -0.144193363607E+04  energy without entropy=  -0.144195578487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0622
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3819: real time    3.3824
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5125: real time    3.5400

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2225371E-03  (-0.4806720E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.4650097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8279
  2.2718  2.1568  2.0771  1.9481  1.8474  1.8474  1.1455  1.1455  1.1371  0.9297
  0.9297  0.7982  0.7982  0.7794  0.5558  0.5558  0.6209  0.6209  0.2408  0.2408
  0.4130  0.4130  0.4814  0.4814  0.5552  0.3403  0.3403  0.4912  0.4786  0.3843
  0.3843  0.4077  0.4077  0.3610  0.3894

  free energy =  -0.144193385861E+04  energy without entropy=  -0.144195597259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1756(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0617
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.6492: real time    2.6495
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.7114: real time    2.7384

 eigenvalue-minimisations  :  1160
 total energy-change (2. order) : 0.6015899E-04  (-0.8906009E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.4650097 magnetization 

  free energy =  -0.144193379845E+04  energy without entropy=  -0.144195575879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.2028: real time    0.2029
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.73812-17117.72364-17235.87705   -68.23223  -284.31332  -249.84799
  Hartree  2598.60359  2643.78243  2562.36305   -63.47215  -231.87670  -210.46462
  E(xc)   -3988.30788 -3986.93932 -3985.31820    -1.56214    -0.13087    -1.90940
  Local    2170.39972  2167.55514  2365.35137   137.52880   511.17725   455.21325
  n-local -2664.52896 -2664.52896 -2664.52896     0.00000     0.00000     0.00000
  augment  1409.12759  1409.12759  1409.12759     0.00000     0.00000     0.00000
  Kinetic 10481.22366 10483.36740 10484.40239    -0.17567     4.24470     7.40557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.85188   -40.99084   -40.11130     4.08661    -0.89894     0.39681
  in kB     -28.30911   -29.11818   -28.49339     2.90296    -0.63857     0.28188
  external pressure =      -28.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -9.89 kB
  Total+kin.   -10.026      -6.171     -13.464      -0.591       0.361      -0.902


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.93379845 eV

  energy  without entropy=    -1441.95575879  energy(sigma->0) =    -1441.94111856
 
 d Force = 0.3189858E+00[ 0.176E+00, 0.462E+00]  d Energy = 0.3188634E+00 0.122E-03
 d Force = 0.6965242E+00[-0.148E+01, 0.287E+01]  d Ewald  = 0.6969959E+00-0.472E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.933798  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.535111 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5378: real time    0.5963
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4627.41       4587.33

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.8004: real time   16.0383


--------------------------------------- Iteration   1757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7579: real time    3.7584
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8880: real time    3.9105

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2660549E+00  (-0.4681094E-02)
 number of electron     895.9999938 magnetization 
 augmentation part      199.4579638 magnetization 

  free energy =  -0.144219991356E+04  energy without entropy=  -0.144222197278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0924
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6080: real time    3.6084
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7478: real time    3.7964

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8222104E-02  (-0.9025031E-02)
 number of electron     895.9999938 magnetization 
 augmentation part      199.4543079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8308
  2.2046  2.1397  2.0709  1.9448  1.9448  1.9340  1.2021  1.2021  1.1733  0.9372
  0.9372  0.7292  0.7292  0.8481  0.7644  0.7644  0.6912  0.6912  0.2280  0.2280
  0.5193  0.5193  0.6100  0.3677  0.3677  0.5217  0.4940  0.4940  0.3459  0.3459
  0.4093  0.4093  0.3804  0.3804  0.4574  0.3463  0.4077

  free energy =  -0.144220813566E+04  energy without entropy=  -0.144222986877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4299: real time    3.4304
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0076: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.5689: real time    3.5898

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2868507E-03  (-0.5219823E-03)
 number of electron     895.9999938 magnetization 
 augmentation part      199.4552783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8328
  2.3277  2.1600  2.0986  1.9836  1.9139  1.8716  1.1786  1.1786  1.1740  1.0634
  0.9590  0.9590  0.7503  0.7503  0.7319  0.7319  0.7705  0.7705  0.1824  0.5197
  0.5197  0.6212  0.2395  0.4972  0.4972  0.5168  0.3381  0.3381  0.4324  0.4324
  0.4092  0.4092  0.3461  0.3461  0.4605  0.3477  0.4099  0.4099

  free energy =  -0.144220842251E+04  energy without entropy=  -0.144223041032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1757(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0929
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3214: real time    2.3217
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3951: real time    2.4419

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3169051E-05  (-0.5438865E-04)
 number of electron     895.9999938 magnetization 
 augmentation part      199.4552783 magnetization 

  free energy =  -0.144220842568E+04  energy without entropy=  -0.144223034076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0667: real time    0.0671
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.69953-17108.52581-17247.03169   -65.16747  -288.26308  -241.83664
  Hartree  2602.87863  2645.08370  2555.99984   -60.49839  -236.99197  -205.09051
  E(xc)   -3988.02650 -3986.75508 -3984.99886    -1.38110    -0.16616    -1.83029
  Local    2164.33862  2156.67060  2381.56418   131.33174   521.26486   441.60951
  n-local -2663.91346 -2663.91346 -2663.91346     0.00000     0.00000     0.00000
  augment  1409.23032  1409.23032  1409.23032     0.00000     0.00000     0.00000
  Kinetic 10479.79351 10482.58541 10483.25271    -0.43545     3.21372     7.42587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.02989   -41.25580   -41.52843     3.84933    -0.94264     0.27794
  in kB     -29.14592   -29.30639   -29.50006     2.73440    -0.66961     0.19744
  external pressure =      -29.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -10.57 kB
  Total+kin.   -11.191      -6.110     -14.421      -0.711       0.254      -0.882


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.20842568 eV

  energy  without entropy=    -1442.23034076  energy(sigma->0) =    -1442.21573071
 
 d Force = 0.2752506E+00[ 0.131E+00, 0.419E+00]  d Energy = 0.2746272E+00 0.623E-03
 d Force = 0.9179510E+00[-0.129E+01, 0.312E+01]  d Ewald  = 0.9183522E+00-0.401E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.208426  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.809738 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5216: real time    0.5831
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4628.39       4586.77

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5468: real time   15.8132


--------------------------------------- Iteration   1758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0634
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.7809: real time    3.7814
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9097: real time    3.9365

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2201300E+00  (-0.4092349E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4483851 magnetization 

  free energy =  -0.144242855251E+04  energy without entropy=  -0.144245041347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6787: real time    3.6792
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8082: real time    3.8400

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7974843E-02  (-0.8724151E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4458085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8412
  2.3005  2.1496  2.1496  1.9767  1.8566  1.6244  1.4547  1.0484  0.9953  0.9953
  0.8154  0.8154  0.9119  0.9119  0.7966  0.7966  0.5067  0.5067  0.2150  0.5966
  0.5436  0.5436  0.2581  0.3678  0.3678  0.3296  0.3296  0.3937  0.3937  0.4582
  0.4582  0.4520  0.3534  0.3849  0.3849

  free energy =  -0.144243652735E+04  energy without entropy=  -0.144245856917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0627
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4296: real time    3.4301
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5663: real time    3.5871

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2287931E-03  (-0.4793636E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4461510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8416
  2.3396  2.1509  2.1213  1.9865  1.8988  1.6070  1.5342  1.0585  1.0585  1.0631
  0.9113  0.9113  0.7936  0.7936  0.7867  0.7867  0.7231  0.2105  0.5125  0.5125
  0.5735  0.5735  0.2659  0.3580  0.3580  0.3492  0.3492  0.3264  0.4385  0.4385
  0.3586  0.3853  0.3853  0.4663  0.4663  0.4455

  free energy =  -0.144243675614E+04  energy without entropy=  -0.144245881377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1758(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0598
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2268: real time    2.2270
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2971: real time    2.3170

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2038811E-04  (-0.5094970E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.4461510 magnetization 

  free energy =  -0.144243677653E+04  energy without entropy=  -0.144245889816E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5658: real time    0.5662
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.42596-17100.52892-17256.33557   -62.31138  -292.71979  -233.55839
  Hartree  2606.85191  2645.41725  2550.53700   -57.77287  -242.75739  -199.15193
  E(xc)   -3987.76538 -3986.59268 -3984.71652    -1.16989    -0.20753    -1.73146
  Local    2159.38370  2148.02846  2395.08300   125.54062   532.59880   427.08022
  n-local -2663.33919 -2663.33919 -2663.33919     0.00000     0.00000     0.00000
  augment  1409.34502  1409.34502  1409.34502     0.00000     0.00000     0.00000
  Kinetic 10478.47572 10481.88899 10482.17969    -0.71130     2.13725     7.52509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.10566   -41.41255   -42.87804     3.57519    -0.94865     0.16354
  in kB     -29.91010   -29.41775   -30.45877     2.53966    -0.67388     0.11617
  external pressure =      -29.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -11.20 kB
  Total+kin.   -12.303      -6.003     -15.284      -0.823       0.167      -0.842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.43677653 eV

  energy  without entropy=    -1442.45889816  energy(sigma->0) =    -1442.44415041
 
 d Force = 0.2287119E+00[ 0.843E-01, 0.373E+00]  d Energy = 0.2283509E+00 0.361E-03
 d Force = 0.1032722E+01[-0.120E+01, 0.326E+01]  d Ewald  = 0.1033086E+01-0.364E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.436777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.038089 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5373: real time    0.6438
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4628.53       4588.59

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5402: real time   15.8145


--------------------------------------- Iteration   1759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7554: real time    3.7557
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8841: real time    3.9219

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1743694E+00  (-0.4139349E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.4420419 magnetization 

  free energy =  -0.144261112559E+04  energy without entropy=  -0.144263388472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1140
    SETDIJ:  cpu time    0.0258: real time    0.0264
     EDDAV:  cpu time    3.6960: real time    3.6964
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8276: real time    3.9044

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7105996E-02  (-0.7803789E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.4393833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8363
  2.2675  2.1529  2.1529  2.0277  1.9166  1.6602  1.5079  1.2427  1.2427  1.0124
  0.9652  0.9652  0.8312  0.8312  0.7326  0.7326  0.7045  0.5138  0.5138  0.6058
  0.6058  0.4735  0.4735  0.2518  0.2518  0.3440  0.3440  0.3003  0.3613  0.3613
  0.3392  0.4890  0.4890  0.3969  0.3969  0.4377  0.4377  0.4475

  free energy =  -0.144261823158E+04  energy without entropy=  -0.144264081865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0639
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4627: real time    3.4631
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6000: real time    3.6220

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2444895E-03  (-0.4121970E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.4395348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8362
  2.2691  2.2227  2.2227  2.0257  1.9444  1.6170  1.5223  1.2898  1.2898  0.9978
  0.9978  0.9741  0.8333  0.8333  0.7114  0.7114  0.6998  0.6037  0.6037  0.5222
  0.5222  0.5579  0.5579  0.4468  0.4468  0.2426  0.2617  0.3453  0.3453  0.5043
  0.3042  0.3439  0.3439  0.4295  0.4295  0.3811  0.3811  0.4509  0.4245

  free energy =  -0.144261847607E+04  energy without entropy=  -0.144264110090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1759(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2184: real time    2.2186
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2798: real time    2.3052

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1054483E-04  (-0.4399279E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.4395348 magnetization 

  free energy =  -0.144261848662E+04  energy without entropy=  -0.144264112363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5617: real time    0.5621
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.84597-17093.86389-17263.63424   -59.65104  -297.59478  -225.09903
  Hartree  2610.36406  2645.16574  2546.70836   -55.09870  -248.83662  -192.88651
  E(xc)   -3987.52600 -3986.45390 -3984.47597    -0.93211    -0.26073    -1.61551
  Local    2155.71412  2141.41589  2405.11841   119.92423   544.62195   411.95410
  n-local -2662.81852 -2662.81852 -2662.81852     0.00000     0.00000     0.00000
  augment  1409.45696  1409.45696  1409.45696     0.00000     0.00000     0.00000
  Kinetic 10477.24822 10481.29302 10481.18482    -0.99149     1.07407     7.71623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.03861   -41.43618   -44.09165     3.25088    -0.99612     0.06928
  in kB     -30.57283   -29.43453   -31.32087     2.30929    -0.70760     0.04921
  external pressure =      -30.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -11.72 kB
  Total+kin.   -13.327      -5.836     -16.002      -0.938       0.045      -0.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.61848662 eV

  energy  without entropy=    -1442.64112363  energy(sigma->0) =    -1442.62603229
 
 d Force = 0.1818174E+00[ 0.377E-01, 0.326E+00]  d Energy = 0.1817101E+00 0.107E-03
 d Force = 0.1053369E+01[-0.120E+01, 0.330E+01]  d Ewald  = 0.1053692E+01-0.322E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.618487  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.219799 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5265: real time    0.5891
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4628.67       4587.05

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5366: real time   15.8717


--------------------------------------- Iteration   1760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0768
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7426: real time    3.7431
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8699: real time    3.9104

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1278415E+00  (-0.4847738E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.4357728 magnetization 

  free energy =  -0.144274631757E+04  energy without entropy=  -0.144276966596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0638
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6183: real time    3.6187
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7548: real time    3.7778

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7326588E-02  (-0.7958822E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.4334585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8270
  2.3881  2.2366  2.0335  2.0335  1.7298  1.5204  1.3843  1.2111  1.1008  1.1008
  0.8621  0.8621  0.8694  0.6988  0.6988  0.5711  0.5711  0.5217  0.5217  0.5910
  0.4470  0.4470  0.2475  0.3459  0.3459  0.2735  0.3099  0.4318  0.4318  0.4851
  0.4851  0.4445  0.4445  0.4138  0.3588  0.3512

  free energy =  -0.144275364415E+04  energy without entropy=  -0.144277705869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3293: real time    3.3296
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4606: real time    3.4848

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2832648E-03  (-0.4300821E-03)
 number of electron     896.0000104 magnetization 
 augmentation part      199.4332789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8255
  2.3705  2.2445  2.0944  1.9773  1.7011  1.5196  1.4176  1.2526  1.1856  1.1856
  0.9979  0.9979  0.6876  0.6876  0.5760  0.5760  0.6639  0.6639  0.5264  0.5264
  0.4251  0.4251  0.2540  0.2540  0.4898  0.4898  0.5136  0.3208  0.3208  0.3199
  0.3938  0.3938  0.3755  0.4447  0.4292  0.4292  0.4122

  free energy =  -0.144275392742E+04  energy without entropy=  -0.144277730355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1760(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0651
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2640: real time    2.2642
       DOS:  cpu time    0.0018: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    2.3355: real time    2.3605

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2193797E-04  (-0.4469655E-04)
 number of electron     896.0000104 magnetization 
 augmentation part      199.4332789 magnetization 

  free energy =  -0.144275394936E+04  energy without entropy=  -0.144277730408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5640: real time    0.5644
    STRESS:  cpu time    0.2052: real time    0.2053
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.89792-17088.62277-17268.80860   -57.16802  -302.78636  -216.54558
  Hartree  2613.06065  2644.12278  2543.87438   -52.23864  -255.35015  -186.21630
  E(xc)   -3987.31554 -3986.34230 -3984.28710    -0.66582    -0.31944    -1.47923
  Local    2153.52000  2137.01980  2412.11108   114.25932   557.39652   396.26052
  n-local -2662.35821 -2662.35821 -2662.35821     0.00000     0.00000     0.00000
  augment  1409.56048  1409.56048  1409.56048     0.00000     0.00000     0.00000
  Kinetic 10476.15307 10480.82179 10480.30323    -1.30609     0.04331     7.96706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.90897   -41.42992   -45.23623     2.88074    -1.01612    -0.01353
  in kB     -31.19110   -29.43008   -32.13392     2.04636    -0.72181    -0.00961
  external pressure =      -30.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.21 kB
  Total+kin.   -14.313      -5.687     -16.625      -1.055      -0.061      -0.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.75394936 eV

  energy  without entropy=    -1442.77730408  energy(sigma->0) =    -1442.76173426
 
 d Force = 0.1357636E+00[-0.815E-02, 0.280E+00]  d Energy = 0.1354627E+00 0.301E-03
 d Force = 0.9851093E+00[-0.129E+01, 0.326E+01]  d Ewald  = 0.9854196E+00-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1337


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.753949  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.355262 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5367: real time    0.6371
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4631.34       4581.98

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3860: real time   15.7300


--------------------------------------- Iteration   1761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0598
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7069: real time    3.7072
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8343: real time    3.8574

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8199846E-01  (-0.5769928E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.4306037 magnetization 

  free energy =  -0.144283592588E+04  energy without entropy=  -0.144285990917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0628
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6294: real time    3.6297
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7667: real time    3.7883

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8874265E-02  (-0.9480207E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.4287862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8231
  2.3832  2.2197  2.0779  2.0225  1.7239  1.3920  1.3920  1.3812  1.3812  1.0987
  1.0987  0.9875  0.6871  0.6871  0.5873  0.5873  0.6920  0.6920  0.7279  0.4897
  0.4897  0.4398  0.4398  0.5362  0.5362  0.5249  0.5249  0.2501  0.2501  0.3824
  0.3824  0.2948  0.2948  0.4565  0.4509  0.4217  0.3729  0.3729  0.3695

  free energy =  -0.144284480014E+04  energy without entropy=  -0.144286885189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3759: real time    3.3762
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5126: real time    3.5320

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3693836E-03  (-0.4847078E-03)
 number of electron     896.0000141 magnetization 
 augmentation part      199.4283871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.3561  2.3561  1.9838  1.9838  1.6586  1.3145  1.2108  1.2108  1.0456  1.0456
  0.6285  0.6285  0.7929  0.7929  0.7084  0.7084  0.5277  0.5277  0.2670  0.2743
  0.2743  0.3783  0.3783  0.4371  0.4371  0.5544  0.5544  0.4514  0.4514  0.4907
  0.4907  0.4319  0.3312  0.3698  0.3698

  free energy =  -0.144284516953E+04  energy without entropy=  -0.144286912851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1761(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0733
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3476: real time    2.3478
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4221: real time    2.4493

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3121172E-04  (-0.5198715E-04)
 number of electron     896.0000141 magnetization 
 augmentation part      199.4283871 magnetization 

  free energy =  -0.144284520074E+04  energy without entropy=  -0.144286932281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0371: real time    0.0372
    FORNL :  cpu time    0.5610: real time    0.5617
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0658: real time    0.0660
    FORHAR:  cpu time    0.0423: real time    0.0425
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.53580-17084.85840-17271.77294   -54.83770  -308.18281  -207.98171
  Hartree  2615.44680  2642.65753  2542.24151   -49.57608  -262.04923  -179.42383
  E(xc)   -3987.13173 -3986.24668 -3984.14062    -0.38209    -0.38144    -1.32637
  Local    2152.30864  2134.55872  2415.83611   108.90582   570.54565   380.38347
  n-local -2662.00770 -2662.00770 -2662.00770     0.00000     0.00000     0.00000
  augment  1409.66660  1409.66660  1409.66660     0.00000     0.00000     0.00000
  Kinetic 10475.23000 10480.51240 10479.56678    -1.63540    -0.94748     8.27511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.65467   -41.34900   -46.24174     2.47455    -1.01532    -0.07331
  in kB     -31.72081   -29.37260   -32.84820     1.75782    -0.72124    -0.05208
  external pressure =      -31.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -12.61 kB
  Total+kin.   -15.211      -5.527     -17.106      -1.169      -0.152      -0.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.84520074 eV

  energy  without entropy=    -1442.86932281  energy(sigma->0) =    -1442.85324143
 
 d Force = 0.9160476E-01[-0.516E-01, 0.235E+00]  d Energy = 0.9125138E-01 0.353E-03
 d Force = 0.8375111E+00[-0.145E+01, 0.313E+01]  d Ewald  = 0.8378475E+00-0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1361


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.845201  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.446513 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5407: real time    0.6131
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4633.88       4582.12

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4993: real time   15.7754


--------------------------------------- Iteration   1762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7176: real time    3.7179
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8452: real time    3.8701

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4178634E-01  (-0.5050929E-02)
 number of electron     896.0000240 magnetization 
 augmentation part      199.4283027 magnetization 

  free energy =  -0.144288695586E+04  energy without entropy=  -0.144291168043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.1054
    SETDIJ:  cpu time    0.0248: real time    0.0286
     EDDAV:  cpu time    3.6576: real time    3.6581
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7975: real time    3.8608

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7569409E-02  (-0.8182035E-02)
 number of electron     896.0000240 magnetization 
 augmentation part      199.4255686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.3785  2.2901  1.9857  1.9857  1.7513  1.3858  1.3009  1.0741  1.0741  1.1185
  1.1185  0.6368  0.6368  0.7767  0.7767  0.5465  0.5465  0.6614  0.5741  0.5741
  0.2564  0.2737  0.2737  0.3809  0.3809  0.4494  0.4494  0.5389  0.5389  0.3263
  0.4291  0.4291  0.4035  0.4035  0.3795  0.4359  0.4295

  free energy =  -0.144289452527E+04  energy without entropy=  -0.144291913758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0634
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3576: real time    3.3581
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4958: real time    3.5166

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3112694E-03  (-0.4137654E-03)
 number of electron     896.0000240 magnetization 
 augmentation part      199.4263653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  2.3540  2.2865  2.0034  2.0034  1.7705  1.5362  1.3166  1.1099  1.1099  1.0465
  1.0465  0.6248  0.6248  0.6847  0.6847  0.7358  0.7039  0.7039  0.5496  0.5496
  0.6054  0.6054  0.3578  0.3578  0.2560  0.2812  0.2812  0.4496  0.4496  0.3364
  0.4125  0.4125  0.4125  0.4125  0.4482  0.4482  0.3770  0.4196

  free energy =  -0.144289483654E+04  energy without entropy=  -0.144291955599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1762(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0618
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1889: real time    2.1891
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2522: real time    2.2795

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2768101E-04  (-0.4004215E-04)
 number of electron     896.0000240 magnetization 
 augmentation part      199.4263653 magnetization 

  free energy =  -0.144289486422E+04  energy without entropy=  -0.144291947195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5678: real time    0.5682
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.73000-17082.57836-17272.47448   -52.63184  -313.66530  -199.48666
  Hartree  2617.18271  2640.23990  2542.01299   -47.10883  -268.87030  -172.28342
  E(xc)   -3986.97520 -3986.17152 -3984.04028    -0.08616    -0.44448    -1.15884
  Local    2152.40090  2134.59055  2416.07552   103.83025   583.86988   364.17707
  n-local -2661.72664 -2661.72664 -2661.72664     0.00000     0.00000     0.00000
  augment  1409.78037  1409.78037  1409.78037     0.00000     0.00000     0.00000
  Kinetic 10474.42371 10480.34442 10478.94074    -1.96554    -1.88276     8.63192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.27564   -41.15277   -47.06327     2.03789    -0.99295    -0.11991
  in kB     -32.16192   -29.23321   -33.43178     1.44763    -0.70535    -0.08518
  external pressure =      -31.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -12.92 kB
  Total+kin.   -16.016      -5.330     -17.413      -1.280      -0.228      -0.451


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.89486422 eV

  energy  without entropy=    -1442.91947195  energy(sigma->0) =    -1442.90306680
 
 d Force = 0.4997259E-01[-0.928E-01, 0.193E+00]  d Energy = 0.4966348E-01 0.309E-03
 d Force = 0.6152536E+00[-0.169E+01, 0.292E+01]  d Ewald  = 0.6156273E+00-0.374E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.894864  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.496177 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5343: real time    0.5899
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4634.72       4578.33

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3723: real time   15.6588


--------------------------------------- Iteration   1763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7147: real time    3.7150
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8417: real time    3.8669

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3956980E-02  (-0.4611171E-02)
 number of electron     896.0000256 magnetization 
 augmentation part      199.4279804 magnetization 

  free energy =  -0.144289879352E+04  energy without entropy=  -0.144292412867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0863
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6418: real time    3.6422
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8216

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6551810E-02  (-0.7141224E-02)
 number of electron     896.0000256 magnetization 
 augmentation part      199.4223795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8109
  2.3031  2.3031  1.8641  1.8641  1.5741  1.5741  1.2363  1.0636  1.0636  0.9204
  0.9204  0.8458  0.8033  0.8033  0.6634  0.6634  0.6707  0.5209  0.5209  0.2599
  0.2599  0.4464  0.4464  0.3800  0.3800  0.3197  0.4863  0.3743  0.3743  0.4405
  0.4405  0.4347  0.3648  0.3969  0.3969

  free energy =  -0.144290534533E+04  energy without entropy=  -0.144293069367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0754
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3718: real time    3.3722
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5134: real time    3.5411

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2659960E-03  (-0.3592940E-03)
 number of electron     896.0000256 magnetization 
 augmentation part      199.4247027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.3119  2.3119  1.9224  1.7021  1.7021  1.3715  1.3715  1.1202  1.1202  0.9522
  0.9522  0.8464  0.8212  0.8212  0.6735  0.6735  0.7185  0.5676  0.5676  0.4512
  0.4512  0.3574  0.3574  0.2634  0.2634  0.4124  0.4124  0.3149  0.4875  0.4493
  0.4493  0.3553  0.4182  0.4182  0.3782  0.4358

  free energy =  -0.144290561133E+04  energy without entropy=  -0.144293101385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1763(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0766
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1312: real time    2.1315
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1957: real time    2.2357

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2686989E-04  (-0.3758416E-04)
 number of electron     896.0000256 magnetization 
 augmentation part      199.4247027 magnetization 

  free energy =  -0.144290563820E+04  energy without entropy=  -0.144293112467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.47171-17081.74365-17270.89275   -50.51928  -319.11055  -191.13202
  Hartree  2618.41280  2637.58026  2542.96551   -44.76505  -275.93822  -165.10688
  E(xc)   -3986.85022 -3986.11483 -3983.99358     0.21681    -0.50839    -0.97702
  Local    2153.63186  2136.31645  2412.98441    98.93481   597.35733   348.05574
  n-local -2661.55274 -2661.55274 -2661.55274     0.00000     0.00000     0.00000
  augment  1409.88522  1409.88522  1409.88522     0.00000     0.00000     0.00000
  Kinetic 10473.79277 10480.27591 10478.50429    -2.29951    -2.74617     9.01310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.78351   -40.98487   -47.73112     1.56778    -0.94600    -0.14708
  in kB     -32.52269   -29.11394   -33.90619     1.11369    -0.67200    -0.10448
  external pressure =      -31.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -13.17 kB
  Total+kin.   -16.731      -5.199     -17.573      -1.391      -0.285      -0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.90563820 eV

  energy  without entropy=    -1442.93112467  energy(sigma->0) =    -1442.91413369
 
 d Force = 0.1112575E-01[-0.131E+00, 0.153E+00]  d Energy = 0.1077397E-01 0.352E-03
 d Force = 0.3249572E+00[-0.200E+01, 0.265E+01]  d Ewald  = 0.3253720E+00-0.415E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.905638  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.506951 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5357: real time    0.6548
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4635.84       4575.52

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2855: real time   15.6052


--------------------------------------- Iteration   1764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0594
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7131: real time    3.7136
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8391: real time    3.8620

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3148176E-01  (-0.4416688E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.4267723 magnetization 

  free energy =  -0.144287412957E+04  energy without entropy=  -0.144290082166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6508: real time    3.6512
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8064

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6898229E-02  (-0.7442330E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.4220603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.3044  2.3044  1.9501  1.8209  1.8209  1.5844  1.3352  1.1320  1.1320  0.9724
  0.9724  0.8850  0.8212  0.8212  0.6800  0.6800  0.6850  0.6850  0.5876  0.5876
  0.3933  0.3933  0.4695  0.4695  0.3352  0.3352  0.4342  0.4342  0.2654  0.2911
  0.3445  0.4503  0.4317  0.4317  0.3666  0.3761  0.4103  0.4103

  free energy =  -0.144288102780E+04  energy without entropy=  -0.144290773226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4240: real time    3.4244
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5607: real time    3.5808

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2614944E-03  (-0.3861915E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.4235593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.3079  2.3079  1.9639  1.8759  1.8759  1.6133  1.3329  1.1693  1.1693  0.8831
  0.8831  0.8695  0.8695  0.8374  0.8374  0.6747  0.6747  0.7120  0.7120  0.5145
  0.5145  0.3753  0.3753  0.2660  0.2660  0.4176  0.4176  0.4346  0.4346  0.2967
  0.3357  0.4335  0.4335  0.3686  0.4536  0.4380  0.4380  0.4109  0.4109

  free energy =  -0.144288128929E+04  energy without entropy=  -0.144290786894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1764(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0623
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1870: real time    2.1873
       DOS:  cpu time    0.0018: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2579: real time    2.2773

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1778989E-04  (-0.3628046E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.4235593 magnetization 

  free energy =  -0.144288130708E+04  energy without entropy=  -0.144290788221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.77269-17082.26824-17267.03562   -48.46540  -324.39168  -182.98219
  Hartree  2619.24257  2634.29209  2545.28610   -42.42374  -282.89121  -157.79733
  E(xc)   -3986.75863 -3986.07538 -3983.99892     0.52320    -0.56704    -0.77938
  Local    2155.87610  2140.07238  2406.39576    94.06948   610.50389   331.99564
  n-local -2661.48427 -2661.48427 -2661.48427     0.00000     0.00000     0.00000
  augment  1409.98485  1409.98485  1409.98485     0.00000     0.00000     0.00000
  Kinetic 10473.33621 10480.28690 10478.23767    -2.62590    -3.53305     9.38635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.20733   -40.82314   -48.24591     1.07764    -0.87909    -0.17691
  in kB     -32.82376   -28.99905   -34.27188     0.76551    -0.62447    -0.12567
  external pressure =      -32.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -13.36 kB
  Total+kin.   -17.373      -5.120     -17.589      -1.497      -0.326      -0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.88130708 eV

  energy  without entropy=    -1442.90788221  energy(sigma->0) =    -1442.89016546
 
 d Force =-0.2406756E-01[-0.165E+00, 0.117E+00]  d Energy =-0.2433112E-01 0.264E-03
 d Force =-0.3186685E-01[-0.237E+01, 0.231E+01]  d Ewald  =-0.3140011E-01-0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.881307  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.482620 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5339: real time    0.5989
    FEWALD:  cpu time    0.0078: real time    0.0082

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4637.25       4575.38

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4386: real time   15.6797


--------------------------------------- Iteration   1765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0635
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7388: real time    3.7391
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8669: real time    3.8943

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6250162E-01  (-0.3663308E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4279163 magnetization 

  free energy =  -0.144281878767E+04  energy without entropy=  -0.144284699316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0701
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6466: real time    3.6470
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8122

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6314764E-02  (-0.6873039E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4249049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.2894  2.2282  2.0770  1.9373  1.3900  1.3900  1.3365  1.0623  1.0623  0.8909
  0.8909  0.9335  0.9335  0.6856  0.6856  0.6321  0.6321  0.4018  0.4018  0.4971
  0.4971  0.2875  0.2875  0.4368  0.4368  0.3696  0.3696  0.3767  0.3767  0.3734
  0.4382  0.4382  0.4742  0.4742  0.4804  0.4390

  free energy =  -0.144282510243E+04  energy without entropy=  -0.144285328159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0682
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3052: real time    3.3056
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4429: real time    3.4678

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2563336E-03  (-0.3452088E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4251364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2741  2.2324  2.0818  1.8718  1.4312  1.4312  1.3495  1.0749  1.0749  0.9789
  0.9789  0.9154  0.9154  0.7993  0.7993  0.6237  0.6237  0.3856  0.3856  0.4689
  0.4689  0.5606  0.4418  0.4418  0.2697  0.2841  0.3473  0.3473  0.4521  0.4521
  0.3667  0.3667  0.4355  0.4355  0.4498  0.4390  0.3757

  free energy =  -0.144282535877E+04  energy without entropy=  -0.144285362677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1765(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0646
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.1303: real time    2.1306
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1909: real time    2.2226

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1815131E-04  (-0.3376981E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4251364 magnetization 

  free energy =  -0.144282537692E+04  energy without entropy=  -0.144285365717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.66381-17084.01921-17260.93798   -46.43453  -329.38191  -175.09052
  Hartree  2619.16961  2630.93055  2548.91519   -40.11618  -289.79995  -150.68147
  E(xc)   -3986.69362 -3986.04332 -3984.05405     0.82710    -0.61968    -0.56595
  Local    2159.70853  2145.14041  2396.41830    89.23079   623.27821   316.41495
  n-local -2661.55805 -2661.55805 -2661.55805     0.00000     0.00000     0.00000
  augment  1410.08414  1410.08414  1410.08414     0.00000     0.00000     0.00000
  Kinetic 10473.08101 10480.33970 10478.19163    -2.92717    -4.23891     9.72971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.50367   -40.75725   -48.57228     0.58001    -0.76226    -0.19328
  in kB     -33.03427   -28.95225   -34.50372     0.41201    -0.54148    -0.13730
  external pressure =      -32.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -13.50 kB
  Total+kin.   -17.906      -5.154     -17.440      -1.594      -0.328      -0.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.82537692 eV

  energy  without entropy=    -1442.85365717  energy(sigma->0) =    -1442.83480367
 
 d Force =-0.5556021E-01[-0.196E+00, 0.851E-01]  d Energy =-0.5593016E-01 0.370E-03
 d Force =-0.4556300E+00[-0.281E+01, 0.190E+01]  d Ewald  =-0.4551174E+00-0.513E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.825377  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.426689 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5306: real time    0.5984
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4636.12       4574.11

    ORTHCH:  cpu time    0.2595: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2381: real time   15.4960


--------------------------------------- Iteration   1766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0639
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7431: real time    3.7435
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8686: real time    3.8958

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9108080E-01  (-0.3789514E-02)
 number of electron     895.9999584 magnetization 
 augmentation part      199.4318797 magnetization 

  free energy =  -0.144273427797E+04  energy without entropy=  -0.144276496775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0608
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0017: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8043

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6892726E-02  (-0.7443957E-02)
 number of electron     895.9999584 magnetization 
 augmentation part      199.4292955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.2792  2.2792  1.9387  1.8369  1.7095  1.7095  1.3480  1.1007  1.1007  0.8348
  0.8348  0.8805  0.8805  0.9082  0.9082  0.7871  0.7871  0.5281  0.5281  0.4187
  0.4187  0.2468  0.4549  0.4549  0.5279  0.5279  0.3520  0.3520  0.5361  0.3082
  0.3365  0.4234  0.4234  0.4041  0.4041  0.4447  0.4447  0.4118  0.4163

  free energy =  -0.144274117070E+04  energy without entropy=  -0.144277160855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3173: real time    3.3176
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4541: real time    3.4747

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2688649E-03  (-0.3839605E-03)
 number of electron     895.9999584 magnetization 
 augmentation part      199.4294479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2996  2.1475  2.1475  1.9949  1.6338  1.4566  1.1435  0.9368  0.9368  0.9642
  0.9642  0.8352  0.8352  0.6402  0.6402  0.7676  0.5537  0.5537  0.3530  0.3530
  0.2939  0.2939  0.5324  0.5115  0.5115  0.4471  0.4471  0.4270  0.4270  0.3764
  0.3764  0.3334  0.3828  0.3828  0.4238

  free energy =  -0.144274143956E+04  energy without entropy=  -0.144277206366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1766(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0699
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1429: real time    2.1432
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2203: real time    2.2413

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2120619E-04  (-0.4006909E-04)
 number of electron     895.9999584 magnetization 
 augmentation part      199.4294479 magnetization 

  free energy =  -0.144274146077E+04  energy without entropy=  -0.144277203074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0365
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17089.19748-17086.81996-17252.65662   -44.39013  -333.95844  -167.50172
  Hartree  2618.73393  2627.31740  2553.56249   -37.96759  -296.53235  -143.51096
  E(xc)   -3986.64924 -3986.01057 -3984.15109     1.12174    -0.66720    -0.33974
  Local    2164.63301  2151.57601  2383.43054    84.50106   635.39665   301.09073
  n-local -2661.73984 -2661.73984 -2661.73984     0.00000     0.00000     0.00000
  augment  1410.21176  1410.21176  1410.21176     0.00000     0.00000     0.00000
  Kinetic 10473.04184 10480.43161 10478.39751    -3.19367    -4.84729    10.02947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.59750   -40.66508   -48.57673     0.07141    -0.60863    -0.23221
  in kB     -33.10092   -28.88677   -34.50688     0.05073    -0.43234    -0.16496
  external pressure =      -32.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -13.51 kB
  Total+kin.   -18.274      -5.214     -17.037      -1.687      -0.303       0.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.74146077 eV

  energy  without entropy=    -1442.77203074  energy(sigma->0) =    -1442.75165076
 
 d Force =-0.8359574E-01[-0.223E+00, 0.562E-01]  d Energy =-0.8391615E-01 0.320E-03
 d Force =-0.9478560E+00[-0.332E+01, 0.142E+01]  d Ewald  =-0.9472746E+00-0.581E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.741461  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.342773 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5221: real time    0.5790
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4636.55       4573.41

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2396: real time   15.4880


--------------------------------------- Iteration   1767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1031
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7518: real time    3.7521
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8763: real time    3.9437

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1153602E+00  (-0.3379380E-02)
 number of electron     895.9999527 magnetization 
 augmentation part      199.4398652 magnetization 

  free energy =  -0.144262607938E+04  energy without entropy=  -0.144265974720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6413: real time    3.6417
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7779: real time    3.7987

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6358606E-02  (-0.6989308E-02)
 number of electron     895.9999528 magnetization 
 augmentation part      199.4324712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.3044  2.1672  2.1672  1.9425  1.6234  1.4666  1.1678  1.0066  1.0066  0.9509
  0.9509  0.8639  0.8639  0.7869  0.7869  0.6682  0.6682  0.7357  0.4033  0.4033
  0.4846  0.4846  0.2247  0.4680  0.4680  0.4392  0.4392  0.3038  0.3302  0.3973
  0.3973  0.4470  0.4470  0.4364  0.4364  0.3722  0.3911

  free energy =  -0.144263243798E+04  energy without entropy=  -0.144266617658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0774
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3639: real time    3.3642
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5012: real time    3.5360

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2410522E-03  (-0.3637504E-03)
 number of electron     895.9999528 magnetization 
 augmentation part      199.4344991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.3080  2.1773  2.1773  1.9152  1.5841  1.5841  1.3367  1.0169  1.0169  0.9942
  0.9942  0.8286  0.8286  0.8303  0.8303  0.6601  0.6601  0.7160  0.2244  0.4074
  0.4074  0.5229  0.5229  0.4739  0.4739  0.3022  0.4660  0.4660  0.4228  0.4228
  0.3254  0.4013  0.4013  0.3588  0.4409  0.4409  0.4110  0.4110

  free energy =  -0.144263267904E+04  energy without entropy=  -0.144266644595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1767(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0592
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1049: real time    2.1052
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1674: real time    2.1919

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1440294E-04  (-0.3568255E-04)
 number of electron     895.9999528 magnetization 
 augmentation part      199.4344991 magnetization 

  free energy =  -0.144263269344E+04  energy without entropy=  -0.144266646905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5566: real time    0.5571
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.43847-17090.45737-17242.27061   -42.29833  -338.00638  -160.24833
  Hartree  2617.37545  2623.78848  2559.31395   -35.89730  -303.00473  -136.59508
  E(xc)   -3986.63661 -3985.99024 -3984.30330     1.40120    -0.70621    -0.10182
  Local    2171.20272  2158.73984  2367.33723    79.77158   646.67188   286.39360
  n-local -2662.01798 -2662.01798 -2662.01798     0.00000     0.00000     0.00000
  augment  1410.32328  1410.32328  1410.32328     0.00000     0.00000     0.00000
  Kinetic 10473.17604 10480.48788 10478.81209    -3.40466    -5.35358    10.27878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.64704   -40.75760   -48.43682    -0.42751    -0.39902    -0.27284
  in kB     -33.13611   -28.95249   -34.40749    -0.30368    -0.28345    -0.19382
  external pressure =      -32.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -13.51 kB
  Total+kin.   -18.588      -5.446     -16.510      -1.767      -0.238       0.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.63269344 eV

  energy  without entropy=    -1442.66646905  energy(sigma->0) =    -1442.64395197
 
 d Force =-0.1084064E+00[-0.248E+00, 0.311E-01]  d Energy =-0.1087673E+00 0.361E-03
 d Force =-0.1508205E+01[-0.390E+01, 0.882E+00]  d Ewald  =-0.1507595E+01-0.610E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.632693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.234006 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5339: real time    0.6105
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4638.80       4572.28

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2730: real time   15.5620


--------------------------------------- Iteration   1768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1584
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7079: real time    3.7092
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8337: real time    3.9567

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1391956E+00  (-0.4287512E-02)
 number of electron     895.9999658 magnetization 
 augmentation part      199.4423722 magnetization 

  free energy =  -0.144249348344E+04  energy without entropy=  -0.144253092084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0668
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6245: real time    3.6249
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7602: real time    3.7857

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7756722E-02  (-0.8298327E-02)
 number of electron     895.9999658 magnetization 
 augmentation part      199.4383726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.1607  2.0779  1.9616  1.9616  1.5827  1.0764  1.0764  1.1144  1.1144  0.9097
  0.9097  0.9333  0.6151  0.6151  0.7035  0.7035  0.5641  0.5641  0.5062  0.5062
  0.5979  0.5979  0.4427  0.4427  0.2592  0.4846  0.4342  0.4342  0.3680  0.3680
  0.3899  0.3899  0.3932  0.3230  0.3361

  free energy =  -0.144250124016E+04  energy without entropy=  -0.144253889748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.1290
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3793: real time    3.3796
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5184: real time    3.6045

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3284166E-03  (-0.4261879E-03)
 number of electron     895.9999658 magnetization 
 augmentation part      199.4386672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1563  2.0556  1.9702  1.9702  1.5868  1.0537  1.0537  1.0949  1.0949  1.1171
  1.1171  0.9978  0.6032  0.6032  0.6900  0.6900  0.5903  0.5903  0.5809  0.5809
  0.4345  0.4345  0.4948  0.4948  0.5617  0.2663  0.4406  0.4406  0.3089  0.3287
  0.3726  0.3726  0.3830  0.3830  0.4003  0.5178

  free energy =  -0.144250156857E+04  energy without entropy=  -0.144253905337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1768(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0812
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1885: real time    2.1888
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2632: real time    2.2983

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2679593E-04  (-0.4787201E-04)
 number of electron     895.9999658 magnetization 
 augmentation part      199.4386672 magnetization 

  free energy =  -0.144250159537E+04  energy without entropy=  -0.144253916088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5547: real time    0.5551
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0408: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.46401-17094.68396-17229.88264   -40.12982  -341.42303  -153.35250
  Hartree  2615.53829  2620.24820  2566.51496   -34.06651  -309.01069  -129.67767
  E(xc)   -3986.65578 -3985.98415 -3984.50952     1.66091    -0.73795     0.14320
  Local    2179.09614  2166.57963  2347.95304    75.19188   656.79688   272.04984
  n-local -2662.37196 -2662.37196 -2662.37196     0.00000     0.00000     0.00000
  augment  1410.41142  1410.41142  1410.41142     0.00000     0.00000     0.00000
  Kinetic 10473.47465 10480.49806 10479.42027    -3.56246    -5.76620    10.47798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.60273   -40.93424   -48.09591    -0.90598    -0.14098    -0.35916
  in kB     -33.10463   -29.07797   -34.16532    -0.64357    -0.10015    -0.25513
  external pressure =      -32.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -13.47 kB
  Total+kin.   -18.811      -5.776     -15.826      -1.830      -0.137       0.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.50159537 eV

  energy  without entropy=    -1442.53916088  energy(sigma->0) =    -1442.51411721
 
 d Force =-0.1308572E+00[-0.270E+00, 0.864E-02]  d Energy =-0.1310981E+00 0.241E-03
 d Force =-0.2135990E+01[-0.454E+01, 0.273E+00]  d Ewald  =-0.2135375E+01-0.616E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1207


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.501595  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.102908 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5316: real time    0.7671
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4638.09       4570.45

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3258: real time   15.9305


--------------------------------------- Iteration   1769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7414: real time    3.7417
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8676: real time    3.8928

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1606124E+00  (-0.5338909E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.4500490 magnetization 

  free energy =  -0.144234095614E+04  energy without entropy=  -0.144238261879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0805
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6415: real time    3.6419
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7945: real time    3.8176

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8467592E-02  (-0.9029132E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.4461663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.1563  2.1245  1.9779  1.9779  1.5455  1.3485  1.3485  1.0690  1.0690  1.0677
  1.0677  0.9673  0.6430  0.6430  0.6630  0.6630  0.6602  0.6602  0.5609  0.5609
  0.5937  0.4370  0.4370  0.5195  0.5195  0.4767  0.4767  0.2774  0.2774  0.3285
  0.3669  0.3669  0.3822  0.3822  0.4759  0.4759  0.4175  0.4175

  free energy =  -0.144234942373E+04  energy without entropy=  -0.144239097827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4380: real time    3.4383
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5683: real time    3.5935

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3667213E-03  (-0.4536599E-03)
 number of electron     895.9999836 magnetization 
 augmentation part      199.4457047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.1530  2.1211  1.9613  1.9613  1.6132  1.3456  1.3456  1.0772  1.0772  1.0661
  1.0661  0.9637  0.6929  0.6929  0.6569  0.6569  0.6853  0.6853  0.5741  0.5741
  0.4732  0.4732  0.4636  0.4636  0.5128  0.5128  0.5244  0.5244  0.2732  0.2732
  0.4395  0.4395  0.3603  0.3603  0.3339  0.4161  0.3936  0.3936  0.3691

  free energy =  -0.144234979045E+04  energy without entropy=  -0.144239127887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1769(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0606
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1288: real time    2.1290
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1908: real time    2.2174

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2640257E-04  (-0.3924206E-04)
 number of electron     895.9999836 magnetization 
 augmentation part      199.4457047 magnetization 

  free energy =  -0.144234981685E+04  energy without entropy=  -0.144239125349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.35837-17099.22792-17215.61518   -37.86084  -344.12085  -146.82470
  Hartree  2613.07951  2617.22411  2574.49448   -32.19774  -314.71747  -123.02091
  E(xc)   -3986.69954 -3985.98999 -3984.76785     1.89738    -0.76449     0.39194
  Local    2188.53618  2174.21816  2326.03286    70.44822   665.87320   258.34225
  n-local -2662.80061 -2662.80061 -2662.80061     0.00000     0.00000     0.00000
  augment  1410.47987  1410.47987  1410.47987     0.00000     0.00000     0.00000
  Kinetic 10473.92061 10480.49833 10480.23058    -3.64699    -6.08284    10.62020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.47383   -41.22953   -47.57733    -1.35998     0.18755    -0.49123
  in kB     -33.01306   -29.28773   -33.79695    -0.96607     0.13323    -0.34895
  external pressure =      -32.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -13.39 kB
  Total+kin.   -18.949      -6.222     -15.006      -1.880       0.012       0.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.34981685 eV

  energy  without entropy=    -1442.39125349  energy(sigma->0) =    -1442.36362906
 
 d Force =-0.1514613E+00[-0.291E+00,-0.118E-01]  d Energy =-0.1517785E+00 0.317E-03
 d Force =-0.2829791E+01[-0.526E+01,-0.403E+00]  d Ewald  =-0.2829152E+01-0.639E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.349817  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.951129 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5377: real time    0.7121
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4641.61       4568.77

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3824: real time   15.7443


--------------------------------------- Iteration   1770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0596
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7716: real time    3.7719
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8990: real time    3.9222

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1814455E+00  (-0.6683142E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.4572691 magnetization 

  free energy =  -0.144216834495E+04  energy without entropy=  -0.144221269976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0703
    SETDIJ:  cpu time    0.0252: real time    0.0264
     EDDAV:  cpu time    3.6304: real time    3.6307
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7661: real time    3.7954

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9941805E-02  (-0.1049478E-01)
 number of electron     895.9999895 magnetization 
 augmentation part      199.4524669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.1181  2.1181  1.7724  1.7724  1.5251  1.2813  1.2813  1.0600  1.0600  1.0277
  0.8191  0.8191  0.8412  0.6435  0.6435  0.5450  0.5450  0.5984  0.5984  0.6581
  0.4311  0.4311  0.5494  0.2561  0.5125  0.4544  0.4544  0.3239  0.3239  0.3872
  0.3872  0.3474  0.4055  0.4055  0.3978  0.3978

  free energy =  -0.144217828676E+04  energy without entropy=  -0.144222284318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0613
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4096: real time    3.4099
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5387: real time    3.5653

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3961826E-03  (-0.5465279E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.4537095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1079  2.1079  1.8519  1.8519  1.4701  1.2688  1.2688  1.0687  1.0687  1.0490
  0.8227  0.8227  0.8614  0.6118  0.6118  0.6228  0.6228  0.5891  0.5891  0.6674
  0.4667  0.4667  0.2439  0.4939  0.4939  0.4627  0.4627  0.4859  0.2975  0.3239
  0.3239  0.4367  0.4367  0.3448  0.3839  0.3839  0.4045

  free energy =  -0.144217868294E+04  energy without entropy=  -0.144222330393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1770(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0624
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2242: real time    2.2244
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2878: real time    2.3139

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2039256E-04  (-0.5321171E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.4537095 magnetization 

  free energy =  -0.144217870333E+04  energy without entropy=  -0.144222328964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5625: real time    0.5629
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17115.20301-17103.80151-17199.61223   -35.47662  -346.03368  -140.66414
  Hartree  2609.61705  2614.63619  2583.62353   -30.39542  -319.98910  -116.61093
  E(xc)   -3986.76038 -3986.00530 -3985.06427     2.10979    -0.78182     0.63896
  Local    2199.99400  2181.48947  2301.38563    65.67371   673.72764   245.24992
  n-local -2663.31124 -2663.31124 -2663.31124     0.00000     0.00000     0.00000
  augment  1410.56029  1410.56029  1410.56029     0.00000     0.00000     0.00000
  Kinetic 10474.53605 10480.53786 10481.21931    -3.67930    -6.33907    10.71049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.19871   -41.52572   -46.83045    -1.76784     0.58397    -0.67571
  in kB     -32.81763   -29.49814   -33.26640    -1.25580     0.41483    -0.47999
  external pressure =      -31.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -13.23 kB
  Total+kin.   -18.956      -6.697     -14.022      -1.905       0.208       0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.17870333 eV

  energy  without entropy=    -1442.22328964  energy(sigma->0) =    -1442.19356543
 
 d Force =-0.1708454E+00[-0.311E+00,-0.309E-01]  d Energy =-0.1711135E+00 0.268E-03
 d Force =-0.3585666E+01[-0.603E+01,-0.114E+01]  d Ewald  =-0.3585028E+01-0.638E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.178703  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.780016 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5282: real time    0.5819
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4645.69       4567.22

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4257: real time   15.6570


--------------------------------------- Iteration   1771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0618
    SETDIJ:  cpu time    0.0249: real time    0.0268
     EDDAV:  cpu time    3.7097: real time    3.7100
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8385: real time    3.8658

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1990852E+00  (-0.5114210E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4689314 magnetization 

  free energy =  -0.144197959779E+04  energy without entropy=  -0.144202571257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0648
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6109: real time    3.6113
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7427: real time    3.7725

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8897223E-02  (-0.9427106E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4633361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1237  2.1237  1.8050  1.8050  1.4843  1.4224  1.4224  1.0348  1.0348  0.9790
  0.9790  0.7234  0.7234  0.8872  0.8872  0.6476  0.6476  0.6854  0.6191  0.6191
  0.5088  0.5088  0.4534  0.4534  0.5194  0.2913  0.2913  0.4756  0.4756  0.3878
  0.3878  0.3078  0.3217  0.3571  0.3571  0.4153  0.4153  0.4212  0.4212

  free energy =  -0.144198849501E+04  energy without entropy=  -0.144203439466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0679
    SETDIJ:  cpu time    0.0243: real time    0.0249
     EDDAV:  cpu time    3.3916: real time    3.3920
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5326: real time    3.5549

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3670338E-03  (-0.4486379E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4640318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.0904  2.0904  1.8186  1.6385  1.6385  1.0182  1.0182  1.0578  1.0578  1.0741
  0.7581  0.7581  0.8852  0.8852  0.5677  0.5677  0.4604  0.4604  0.5841  0.5841
  0.2945  0.2945  0.4958  0.4958  0.4953  0.4953  0.3934  0.3934  0.5113  0.5113
  0.3663  0.3663  0.3749  0.4408  0.4408

  free energy =  -0.144198886204E+04  energy without entropy=  -0.144203488149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1771(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2500: real time    2.2502
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3143: real time    2.3392

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2825546E-04  (-0.4581354E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4640318 magnetization 

  free energy =  -0.144198889030E+04  energy without entropy=  -0.144203480630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5533: real time    0.5537
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.07228-17108.11307-17182.03768   -32.96895  -347.11984  -134.85861
  Hartree  2605.48171  2612.86943  2593.75703   -28.88211  -324.80204  -110.47415
  E(xc)   -3986.83753 -3986.03307 -3985.39390     2.29371    -0.79153     0.87980
  Local    2213.23410  2187.74505  2274.33998    61.08970   680.32216   232.75509
  n-local -2663.87469 -2663.87469 -2663.87469     0.00000     0.00000     0.00000
  augment  1410.64522  1410.64522  1410.64522     0.00000     0.00000     0.00000
  Kinetic 10475.27939 10480.62162 10482.31977    -3.65695    -6.54842    10.76175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.77556   -41.77099   -45.87574    -2.12460     1.06033    -0.93612
  in kB     -32.51705   -29.67236   -32.58821    -1.50923     0.75321    -0.66498
  external pressure =      -31.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -12.96 kB
  Total+kin.   -18.833      -7.157     -12.895      -1.908       0.460       0.052


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.98889030 eV

  energy  without entropy=    -1442.03480630  energy(sigma->0) =    -1442.00419563
 
 d Force =-0.1894454E+00[-0.330E+00,-0.490E-01]  d Energy =-0.1898130E+00 0.368E-03
 d Force =-0.4394441E+01[-0.685E+01,-0.193E+01]  d Ewald  =-0.4393836E+01-0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.988890  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.590203 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5358: real time    0.6175
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4642.31       4569.61

    ORTHCH:  cpu time    0.2524: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3600: real time   16.7930


--------------------------------------- Iteration   1772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0678
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7697: real time    3.7702
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8966: real time    3.9276

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2174820E+00  (-0.4993541E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4796773 magnetization 

  free energy =  -0.144177138008E+04  energy without entropy=  -0.144181594425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time   10.8599
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6522: real time    3.6526
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7914: real time   14.6070

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9298950E-02  (-0.9830137E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4742694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.0218  2.0218  1.8064  1.8064  1.6464  1.2479  1.2479  1.0309  1.0309  0.7420
  0.7420  0.9488  0.8604  0.8604  0.6547  0.6547  0.7489  0.4987  0.4987  0.6082
  0.6082  0.5848  0.5287  0.5287  0.2992  0.2992  0.4575  0.4575  0.3890  0.3890
  0.3498  0.3498  0.4674  0.4674  0.3776  0.4138  0.4138

  free energy =  -0.144178067903E+04  energy without entropy=  -0.144182530325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0903
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3632: real time    3.3635
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4910: real time    3.5491

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3666651E-03  (-0.5002023E-03)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4752653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.0508  2.0508  1.7645  1.7645  1.6705  1.2481  1.2481  1.0367  1.0367  0.7743
  0.7743  0.9821  0.9095  0.9095  0.6649  0.6649  0.7467  0.6565  0.6565  0.4917
  0.4917  0.6023  0.3000  0.3000  0.4035  0.4035  0.4652  0.4652  0.4538  0.4538
  0.3545  0.3545  0.4988  0.4687  0.4687  0.3735  0.4095  0.4095

  free energy =  -0.144178104570E+04  energy without entropy=  -0.144182575447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1772(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0680
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2306: real time    2.2321
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3013: real time    2.3269

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2629927E-04  (-0.5151135E-04)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4752653 magnetization 

  free energy =  -0.144178107200E+04  energy without entropy=  -0.144182584530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5696: real time    0.5699
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0040
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.02672-17111.87582-17163.07679   -30.33831  -347.36434  -129.38744
  Hartree  2600.28330  2611.88941  2604.53218   -27.31391  -329.07290  -104.71005
  E(xc)   -3986.92623 -3986.07519 -3985.75196     2.45022    -0.79386     1.11161
  Local    2228.67463  2192.68534  2245.39202    56.36866   685.55265   220.97735
  n-local -2664.51762 -2664.51762 -2664.51762     0.00000     0.00000     0.00000
  augment  1410.73460  1410.73460  1410.73460     0.00000     0.00000     0.00000
  Kinetic 10476.16018 10480.81444 10483.53694    -3.59203    -6.73499    10.78018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.24934   -41.97632   -44.78211    -2.42537     1.58656    -1.22835
  in kB     -32.14324   -29.81822   -31.81134    -1.72288     1.12703    -0.87257
  external pressure =      -31.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -12.63 kB
  Total+kin.   -18.610      -7.602     -11.680      -1.891       0.746      -0.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.78107200 eV

  energy  without entropy=    -1441.82584530  energy(sigma->0) =    -1441.79599643
 
 d Force =-0.2075798E+00[-0.349E+00,-0.665E-01]  d Energy =-0.2078183E+00 0.238E-03
 d Force =-0.5243785E+01[-0.772E+01,-0.277E+01]  d Ewald  =-0.5243243E+01-0.542E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1155


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.781072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.382385 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5271: real time    0.5939
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4641.19       4569.19

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4312: real time   26.5132


--------------------------------------- Iteration   1773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8195: real time    3.8199
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9447: real time    3.9746

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2348719E+00  (-0.5247177E-02)
 number of electron     895.9999678 magnetization 
 augmentation part      199.4931552 magnetization 

  free energy =  -0.144154617375E+04  energy without entropy=  -0.144158698040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6558: real time    3.6561
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8161

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9345013E-02  (-0.9906897E-02)
 number of electron     895.9999678 magnetization 
 augmentation part      199.4882542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.0481  2.0481  1.7374  1.7374  1.4176  1.4176  1.0590  1.0590  1.1212  0.7430
  0.7430  0.8695  0.8695  0.7233  0.7233  0.7248  0.7248  0.5525  0.5525  0.5912
  0.2864  0.2864  0.4685  0.4685  0.4920  0.4920  0.3614  0.3614  0.4190  0.4190
  0.3748  0.3748  0.5071  0.4180  0.4650

  free energy =  -0.144155551877E+04  energy without entropy=  -0.144159628288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.1002
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4070: real time    3.4073
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5544: real time    3.6041

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3999600E-03  (-0.5208988E-03)
 number of electron     895.9999678 magnetization 
 augmentation part      199.4884497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1016  1.9353  1.7681  1.7681  1.4127  1.4127  1.1952  1.0018  1.0018  0.9056
  0.9056  0.8863  0.8863  0.7012  0.7012  0.7265  0.7265  0.5396  0.5396  0.6880
  0.2748  0.2748  0.4682  0.4682  0.4844  0.4844  0.5517  0.3700  0.3700  0.3939
  0.3939  0.4808  0.4808  0.3761  0.3761  0.4067

  free energy =  -0.144155591873E+04  energy without entropy=  -0.144159669234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1773(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3122: real time    2.3125
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3797: real time    2.4076

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3345723E-04  (-0.5720237E-04)
 number of electron     895.9999678 magnetization 
 augmentation part      199.4884497 magnetization 

  free energy =  -0.144155595218E+04  energy without entropy=  -0.144159663683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.10547-17114.81825-17142.93823   -27.59188  -346.78027  -124.22128
  Hartree  2594.36717  2611.92494  2616.11479   -26.02935  -332.84699   -99.02428
  E(xc)   -3987.03546 -3986.14516 -3986.14160     2.57399    -0.78777     1.33261
  Local    2245.98720  2195.83965  2214.57706    51.88226   689.49568   209.55608
  n-local -2665.19799 -2665.19799 -2665.19799     0.00000     0.00000     0.00000
  augment  1410.79369  1410.79369  1410.79369     0.00000     0.00000     0.00000
  Kinetic 10477.15575 10481.09279 10484.82682    -3.49991    -6.91675    10.77217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.66660   -42.14181   -43.59694    -2.66489     2.16390    -1.58470
  in kB     -31.72928   -29.93578   -30.96944    -1.89303     1.53715    -1.12571
  external pressure =      -30.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -12.26 kB
  Total+kin.   -18.322      -8.027     -10.417      -1.855       1.068      -0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.55595218 eV

  energy  without entropy=    -1441.59663683  energy(sigma->0) =    -1441.56951373
 
 d Force =-0.2251103E+00[-0.367E+00,-0.837E-01]  d Energy =-0.2251198E+00 0.956E-05
 d Force =-0.6117744E+01[-0.860E+01,-0.363E+01]  d Ewald  =-0.6117249E+01-0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1158


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.555952  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.157265 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5359: real time    0.6196
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4642.73       4565.67

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6146: real time   15.9371


--------------------------------------- Iteration   1774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0617
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7781: real time    3.7784
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    3.9314

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2518951E+00  (-0.5518790E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5049256 magnetization 

  free energy =  -0.144130402364E+04  energy without entropy=  -0.144133822101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    2.6261
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6199: real time    3.6203
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7621: real time    6.3400

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9352826E-02  (-0.9905459E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.4993809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.0705  1.9932  1.8010  1.8010  1.3972  1.3972  1.1440  1.1440  1.1966  1.1966
  0.9120  0.9120  0.7490  0.7490  0.8572  0.7331  0.7331  0.6808  0.6808  0.5356
  0.5356  0.2620  0.2620  0.4466  0.4466  0.4953  0.4953  0.3446  0.3446  0.5288
  0.4029  0.4029  0.3652  0.4408  0.4408  0.3977  0.4554  0.4554

  free energy =  -0.144131337647E+04  energy without entropy=  -0.144134765214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0699
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4710: real time    3.4713
       DOS:  cpu time    0.0019: real time    0.9566
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6018: real time    4.5912

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3591825E-03  (-0.4969993E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.4991764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1406  1.9673  1.8530  1.8530  1.3420  1.3420  1.2327  1.2327  1.2579  1.1816
  0.8947  0.8947  0.7938  0.7938  0.8503  0.7682  0.7682  0.6221  0.6221  0.5018
  0.5018  0.4559  0.4559  0.5382  0.5382  0.4892  0.4892  0.2719  0.2719  0.3487
  0.3487  0.5318  0.4000  0.4000  0.3497  0.3892  0.3892  0.4688  0.4575

  free energy =  -0.144131373565E+04  energy without entropy=  -0.144134792301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1774(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0691: real time    0.5486
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2646: real time    2.2649
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3613: real time    2.8413

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2636109E-04  (-0.4976549E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.4991764 magnetization 

  free energy =  -0.144131376201E+04  energy without entropy=  -0.144134805469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.32152-17116.69445-17121.84576   -24.74333  -345.40949  -119.32353
  Hartree  2587.53718  2612.87606  2628.55501   -24.82519  -336.01769   -93.77612
  E(xc)   -3987.17129 -3986.25392 -3986.56352     2.66341    -0.77579     1.53738
  Local    2265.29873  2196.97071  2181.99728    47.43272   692.05036   198.85859
  n-local -2665.88647 -2665.88647 -2665.88647     0.00000     0.00000     0.00000
  augment  1410.79794  1410.79794  1410.79794     0.00000     0.00000     0.00000
  Kinetic 10478.24800 10481.48658 10486.13223    -3.39217    -7.07654    10.73336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.12889   -42.33502   -42.44476    -2.86456     2.77086    -1.97033
  in kB     -31.34732   -30.07303   -30.15098    -2.03486     1.96830    -1.39964
  external pressure =      -30.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -11.91 kB
  Total+kin.   -18.042      -8.472      -9.201      -1.820       1.412      -0.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.31376201 eV

  energy  without entropy=    -1441.34805469  energy(sigma->0) =    -1441.32519290
 
 d Force =-0.2418778E+00[-0.384E+00,-0.100E+00]  d Energy =-0.2421902E+00 0.312E-03
 d Force =-0.7000755E+01[-0.949E+01,-0.451E+01]  d Ewald  =-0.7000323E+01-0.432E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1620


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0143

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.313762  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.915075 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5363: real time    0.6655
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36878.20 KBytes
  max/ min on nodes  :       4643.30       4563.56

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6054: real time   20.0026


--------------------------------------- Iteration   1775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0626
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7855: real time    3.7858
       DOS:  cpu time    0.0022: real time    0.0127
    CHARGE:  cpu time    0.0595: real time    0.0602
    MIXING:  cpu time    0.0022: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.9137: real time    3.9675

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2684526E+00  (-0.5141843E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.5148066 magnetization 

  free energy =  -0.144104528307E+04  energy without entropy=  -0.144107141098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0594: real time    0.1205
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6413: real time    3.6421
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8479

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9419104E-02  (-0.9985588E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5138484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1150  1.9249  1.7394  1.6659  1.6659  1.3545  1.2870  1.2870  0.9300  0.9300
  0.8623  0.5945  0.5945  0.7650  0.7650  0.7562  0.7562  0.5681  0.5681  0.4075
  0.4075  0.2876  0.2876  0.3506  0.3506  0.3206  0.5162  0.5162  0.5311  0.5311
  0.3777  0.4194  0.4194  0.5103  0.4407  0.4686

  free energy =  -0.144105470217E+04  energy without entropy=  -0.144108101496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4841: real time    3.4844
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6227: real time    3.6416

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3376527E-03  (-0.5058759E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5132805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1192  1.8460  1.8460  1.6340  1.6340  1.4665  1.2741  1.2741  0.9411  0.9411
  0.8613  0.7803  0.7803  0.7855  0.7855  0.6246  0.6246  0.5532  0.5532  0.4126
  0.4126  0.2780  0.2780  0.5232  0.5232  0.5218  0.5218  0.3600  0.3600  0.3768
  0.3768  0.4816  0.4061  0.4061  0.4120  0.4120  0.4460

  free energy =  -0.144105503982E+04  energy without entropy=  -0.144108107773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1775(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2789: real time    2.2791
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3542: real time    2.3765

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1781187E-04  (-0.4682775E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5132805 magnetization 

  free energy =  -0.144105505763E+04  energy without entropy=  -0.144108117466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.65442-17117.29095-17100.03987   -21.81080  -343.31957  -114.65154
  Hartree  2579.87857  2615.07114  2641.44350   -23.83980  -338.59631   -88.77799
  E(xc)   -3987.31477 -3986.38181 -3986.99816     2.72114    -0.75547     1.72589
  Local    2286.67821  2195.72188  2148.42197    43.22279   693.33744   188.63947
  n-local -2666.61246 -2666.61246 -2666.61246     0.00000     0.00000     0.00000
  augment  1410.80800  1410.80800  1410.80800     0.00000     0.00000     0.00000
  Kinetic 10479.45204 10481.99498 10487.48853    -3.30360    -7.24786    10.66668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.39630   -42.32069   -41.11996    -3.01027     3.41823    -2.39749
  in kB     -30.82692   -30.06285   -29.20990    -2.13837     2.42817    -1.70308
  external pressure =      -30.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -11.42 kB
  Total+kin.   -17.599      -8.763      -7.893      -1.782       1.789      -0.959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.05505763 eV

  energy  without entropy=    -1441.08117466  energy(sigma->0) =    -1441.06376331
 
 d Force =-0.2584025E+00[-0.401E+00,-0.116E+00]  d Energy =-0.2587044E+00 0.302E-03
 d Force =-0.7876494E+01[-0.104E+02,-0.538E+01]  d Ewald  =-0.7876155E+01-0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.055058  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.656370 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5380: real time    0.6702
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4640.77       4561.73

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6433: real time   16.0201


--------------------------------------- Iteration   1776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0963
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.7504: real time    3.7508
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8758: real time    3.9382

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2846734E+00  (-0.4503235E-02)
 number of electron     896.0000060 magnetization 
 augmentation part      199.5323932 magnetization 

  free energy =  -0.144077036640E+04  energy without entropy=  -0.144078780022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0664
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.6613: real time    3.6628
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7893: real time    3.8238

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8939176E-02  (-0.9471966E-02)
 number of electron     896.0000060 magnetization 
 augmentation part      199.5296487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.0928  2.0030  1.8715  1.6483  1.6483  1.2646  1.2646  1.1813  1.1813  1.0110
  1.0110  0.7948  0.7948  0.7995  0.7995  0.6117  0.6117  0.5250  0.5250  0.6888
  0.6888  0.4151  0.4151  0.3283  0.3283  0.4947  0.4947  0.3357  0.3357  0.3138
  0.4298  0.4298  0.4908  0.4908  0.3629  0.5057  0.4872  0.4186  0.4186

  free energy =  -0.144077930558E+04  energy without entropy=  -0.144079678188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0640
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4089: real time    3.4092
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5480: real time    3.5688

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3436064E-03  (-0.4478247E-03)
 number of electron     896.0000060 magnetization 
 augmentation part      199.5290962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.0983  2.0983  1.5845  1.5845  1.3607  1.2830  1.2830  1.0331  1.0331  0.7762
  0.7762  0.9455  0.6222  0.6222  0.6578  0.6578  0.6853  0.6853  0.4543  0.4543
  0.6095  0.3351  0.3351  0.2861  0.5006  0.5006  0.3492  0.3492  0.3884  0.3884
  0.4201  0.4201  0.4588  0.4588  0.4212

  free energy =  -0.144077964919E+04  energy without entropy=  -0.144079709687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1776(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0617
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2539: real time    2.2542
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3238: real time    2.3423

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3218660E-04  (-0.4559322E-04)
 number of electron     896.0000060 magnetization 
 augmentation part      199.5290962 magnetization 

  free energy =  -0.144077968137E+04  energy without entropy=  -0.144079723651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.05121-17116.43497-17077.77501   -18.81642  -340.60033  -110.16258
  Hartree  2571.46346  2618.71744  2654.84914   -23.13090  -340.63108   -84.10796
  E(xc)   -3987.46727 -3986.52795 -3987.43049     2.74416    -0.72711     1.89923
  Local    2309.93900  2191.70289  2114.00625    39.32257   693.44779   178.99497
  n-local -2667.38002 -2667.38002 -2667.38002     0.00000     0.00000     0.00000
  augment  1410.83957  1410.83957  1410.83957     0.00000     0.00000     0.00000
  Kinetic 10480.78209 10482.62637 10488.86328    -3.23632    -7.41540    10.57094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.50587   -42.08815   -39.65877    -3.11691     4.07387    -2.80539
  in kB     -30.19439   -29.89766   -28.17193    -2.21412     2.89390    -1.99283
  external pressure =      -29.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -10.81 kB
  Total+kin.   -17.021      -8.885      -6.525      -1.756       2.177      -1.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.77968137 eV

  energy  without entropy=    -1440.79723651  energy(sigma->0) =    -1440.78553309
 
 d Force =-0.2750950E+00[-0.418E+00,-0.132E+00]  d Energy =-0.2753763E+00 0.281E-03
 d Force =-0.8724308E+01[-0.112E+02,-0.623E+01]  d Ewald  =-0.8724041E+01-0.267E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.779681  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.380994 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5286: real time    0.5888
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36884.25 KBytes
  max/ min on nodes  :       4641.61       4562.16

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4697: real time   15.7775


--------------------------------------- Iteration   1777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0904
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7918: real time    3.7921
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9176: real time    3.9719

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3022274E+00  (-0.5369178E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.5499675 magnetization 

  free energy =  -0.144047742180E+04  energy without entropy=  -0.144048662190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0736
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6482: real time    3.6485
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8166

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9992421E-02  (-0.1051318E-01)
 number of electron     896.0000090 magnetization 
 augmentation part      199.5437246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1013  2.1013  1.6097  1.6097  1.4435  1.3405  1.3405  1.0834  1.0834  1.1100
  0.7744  0.7744  0.7488  0.7488  0.6519  0.6519  0.7389  0.6783  0.6783  0.4511
  0.4511  0.3421  0.3421  0.4824  0.4824  0.3038  0.5223  0.3447  0.3447  0.4132
  0.4132  0.3486  0.4553  0.4553  0.3811  0.4594  0.4594

  free energy =  -0.144048741422E+04  energy without entropy=  -0.144049657777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0624
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4150: real time    3.4153
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5420: real time    3.5713

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4153372E-03  (-0.4983017E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.5454744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1073  2.1073  1.6135  1.6135  1.4739  1.4739  1.2549  1.2549  1.0602  1.0602
  0.7808  0.7808  0.8430  0.8430  0.7490  0.6233  0.6233  0.6765  0.6765  0.5375
  0.5375  0.3994  0.3994  0.3350  0.3350  0.4533  0.4533  0.5033  0.3047  0.4543
  0.4543  0.4399  0.4399  0.3523  0.3523  0.3515  0.4171  0.3813

  free energy =  -0.144048782956E+04  energy without entropy=  -0.144049705012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1777(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2503: real time    2.2505
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3210: real time    2.3407

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3202265E-04  (-0.4754334E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.5454744 magnetization 

  free energy =  -0.144048786158E+04  energy without entropy=  -0.144049706300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.42336-17114.00078-17055.31323   -15.78339  -337.35965  -105.81599
  Hartree  2562.34224  2623.33546  2668.82526   -22.68619  -342.20687   -79.69153
  E(xc)   -3987.63052 -3986.69813 -3987.86226     2.73345    -0.68912     2.05347
  Local    2334.92115  2185.24031  2078.90201    35.75849   692.59227   169.79058
  n-local -2668.15678 -2668.15678 -2668.15678     0.00000     0.00000     0.00000
  augment  1410.86240  1410.86240  1410.86240     0.00000     0.00000     0.00000
  Kinetic 10482.20096 10483.36090 10490.25045    -3.20832    -7.59451    10.45348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.51539   -41.68810   -38.12362    -3.18597     4.74212    -3.21000
  in kB     -29.49080   -29.61348   -27.08143    -2.26318     3.36860    -2.28025
  external pressure =      -28.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -10.12 kB
  Total+kin.   -16.350      -8.868      -5.146      -1.745       2.583      -1.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.48786158 eV

  energy  without entropy=    -1440.49706300  energy(sigma->0) =    -1440.49092872
 
 d Force =-0.2917842E+00[-0.436E+00,-0.148E+00]  d Energy =-0.2918198E+00 0.356E-04
 d Force =-0.9523847E+01[-0.120E+02,-0.703E+01]  d Ewald  =-0.9523664E+01-0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.487862  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.089174 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5318: real time    0.5958
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36882.98 KBytes
  max/ min on nodes  :       4638.23       4563.14

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5078: real time   15.8049


--------------------------------------- Iteration   1778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0613
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7808: real time    3.7811
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9083: real time    3.9326

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3183572E+00  (-0.5209480E-02)
 number of electron     896.0000171 magnetization 
 augmentation part      199.5655475 magnetization 

  free energy =  -0.144016947233E+04  energy without entropy=  -0.144017134586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0672
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6234: real time    3.6237
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    3.7842

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1022217E-01  (-0.1076453E-01)
 number of electron     896.0000171 magnetization 
 augmentation part      199.5602438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.0906  1.8921  1.8921  1.7104  1.3984  1.3984  1.2017  1.0968  1.0968  0.7746
  0.7746  0.8483  0.8483  0.6077  0.6077  0.7127  0.7127  0.6574  0.6574  0.4721
  0.4721  0.3268  0.3268  0.4963  0.4963  0.4399  0.4399  0.3465  0.3465  0.3411
  0.3411  0.4674  0.4674  0.3967  0.3967

  free energy =  -0.144017969450E+04  energy without entropy=  -0.144018147102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0665
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5467: real time    3.5475
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6772: real time    3.7079

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4004638E-03  (-0.5553029E-03)
 number of electron     896.0000171 magnetization 
 augmentation part      199.5613593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.0913  1.8338  1.8338  1.8205  1.4253  1.4253  1.2867  1.0399  1.0399  0.9318
  0.9318  0.7636  0.7636  0.6220  0.6220  0.7187  0.7187  0.6797  0.6797  0.4883
  0.4883  0.2951  0.2951  0.4663  0.4663  0.4917  0.4917  0.3300  0.3300  0.3668
  0.3668  0.3944  0.3944  0.4641  0.4641  0.4063

  free energy =  -0.144018009496E+04  energy without entropy=  -0.144018179875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1778(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3182: real time    2.3184
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3893: real time    2.4080

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.5006936E-05  (-0.5900733E-04)
 number of electron     896.0000171 magnetization 
 augmentation part      199.5613593 magnetization 

  free energy =  -0.144018008996E+04  energy without entropy=  -0.144018177414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5637: real time    0.5641
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.64948-17109.91381-17032.91991   -12.73565  -333.71956  -101.57528
  Hartree  2552.44678  2629.15746  2682.63777   -22.39639  -343.14854   -75.67539
  E(xc)   -3987.81422 -3986.90384 -3988.29787     2.68905    -0.64095     2.19025
  Local    2361.46579  2175.91660  2043.97085    32.42782   690.65912   161.18338
  n-local -2668.93191 -2668.93191 -2668.93191     0.00000     0.00000     0.00000
  augment  1410.85045  1410.85045  1410.85045     0.00000     0.00000     0.00000
  Kinetic 10483.69353 10484.17573 10491.63394    -3.22620    -7.78828    10.30198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.57053   -41.28080   -36.68816    -3.24137     5.36179    -3.57506
  in kB     -28.81961   -29.32415   -26.06173    -2.30253     3.80879    -2.53957
  external pressure =      -28.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -9.47 kB
  Total+kin.   -15.690      -8.822      -3.883      -1.769       2.965      -2.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.18008996 eV

  energy  without entropy=    -1440.18177414  energy(sigma->0) =    -1440.18065135
 
 d Force =-0.3079004E+00[-0.452E+00,-0.164E+00]  d Energy =-0.3077716E+00-0.129E-03
 d Force =-0.1025413E+02[-0.127E+02,-0.777E+01]  d Ewald  =-0.1025402E+02-0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.180090  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.781403 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.6004
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36882.28 KBytes
  max/ min on nodes  :       4641.33       4563.14

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6954: real time   15.9498


--------------------------------------- Iteration   1779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0753
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7710: real time    3.7714
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8961: real time    3.9354

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3347078E+00  (-0.5249263E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.5784440 magnetization 

  free energy =  -0.143984538713E+04  energy without entropy=  -0.143984032827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0688
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6211: real time    3.6215
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.7836

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1012625E-01  (-0.1068777E-01)
 number of electron     896.0000261 magnetization 
 augmentation part      199.5751973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.0683  1.8500  1.8500  1.7411  1.4106  1.4106  1.1716  1.1716  1.0318  1.0318
  1.0532  0.7813  0.7813  0.7664  0.7664  0.7283  0.7283  0.6230  0.6230  0.6440
  0.6440  0.4594  0.4594  0.2974  0.2974  0.4930  0.4930  0.3647  0.3647  0.3226
  0.3602  0.3602  0.3579  0.4705  0.4705  0.4344  0.4344  0.4634

  free energy =  -0.143985551338E+04  energy without entropy=  -0.143985068485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0598
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.3971: real time    3.3974
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5345: real time    3.5525

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3671244E-03  (-0.5110635E-03)
 number of electron     896.0000261 magnetization 
 augmentation part      199.5752969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.1018  1.8801  1.8801  1.7436  1.4663  1.4663  1.1761  1.1761  1.0649  1.0649
  0.8703  0.8703  1.0154  0.8003  0.8003  0.7811  0.7811  0.6050  0.6050  0.6472
  0.6472  0.4502  0.4502  0.5066  0.5066  0.2784  0.3521  0.3521  0.4128  0.4128
  0.3081  0.3666  0.3666  0.3576  0.3825  0.3825  0.4756  0.4628  0.4628

  free energy =  -0.143985588050E+04  energy without entropy=  -0.143985104623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1779(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0654
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2218: real time    2.2221
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2963: real time    2.3152

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2552818E-04  (-0.5029906E-04)
 number of electron     896.0000261 magnetization 
 augmentation part      199.5752969 magnetization 

  free energy =  -0.143985590603E+04  energy without entropy=  -0.143985101751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5587: real time    0.5591
    STRESS:  cpu time    0.2019: real time    0.2020
    FORCOR:  cpu time    0.0646: real time    0.0664
    FORHAR:  cpu time    0.0411: real time    0.0432
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.57515-17104.15258-17010.85934    -9.69740  -329.80854   -97.41532
  Hartree  2542.15364  2635.82298  2696.66218   -22.11358  -343.78401   -72.12271
  E(xc)   -3988.02609 -3987.15227 -3988.73906     2.61057    -0.58117     2.31033
  Local    2389.04006  2164.07843  2009.06813    29.16866   688.08817   153.23266
  n-local -2669.64641 -2669.64641 -2669.64641     0.00000     0.00000     0.00000
  augment  1410.76256  1410.76256  1410.76256     0.00000     0.00000     0.00000
  Kinetic 10485.20995 10485.05289 10493.02369    -3.29220    -7.99181    10.11615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.71292   -40.86588   -35.35972    -3.32395     5.92264    -3.87890
  in kB     -28.21040   -29.02941   -25.11806    -2.36120     4.20720    -2.75541
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.85 kB
  Total+kin.   -15.071      -8.743      -2.744      -1.857       3.320      -2.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.85590603 eV

  energy  without entropy=    -1439.85101751  energy(sigma->0) =    -1439.85427653
 
 d Force =-0.3240610E+00[-0.469E+00,-0.179E+00]  d Energy =-0.3241839E+00 0.123E-03
 d Force =-0.1089608E+02[-0.134E+02,-0.842E+01]  d Ewald  =-0.1089603E+02-0.460E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1467


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.855906  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.457219 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5355: real time    0.6259
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4641.75       4563.70

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4268: real time   15.7603


--------------------------------------- Iteration   1780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1075
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8052: real time    3.8055
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9312: real time    4.0029

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3515766E+00  (-0.6217074E-02)
 number of electron     896.0000371 magnetization 
 augmentation part      199.5913312 magnetization 

  free energy =  -0.143950430392E+04  energy without entropy=  -0.143949338162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6289: real time    3.6292
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7643: real time    3.7836

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1018225E-01  (-0.1084871E-01)
 number of electron     896.0000371 magnetization 
 augmentation part      199.5923979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1318  1.8782  1.8782  1.6415  1.4191  1.4191  1.2634  1.2634  1.0172  1.0172
  0.8309  0.8309  0.8932  0.8932  0.6406  0.6406  0.6844  0.2193  0.5414  0.5414
  0.4261  0.4261  0.5843  0.4951  0.4951  0.3278  0.3278  0.4732  0.4468  0.4468
  0.4191  0.4191  0.3325  0.4015  0.3750  0.3750

  free energy =  -0.143951448616E+04  energy without entropy=  -0.143950359987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0617
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4710: real time    3.4713
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6001: real time    3.6270

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3477748E-03  (-0.5714045E-03)
 number of electron     896.0000371 magnetization 
 augmentation part      199.5896229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1577  1.8928  1.8928  1.7238  1.3687  1.3687  1.2463  1.2463  1.0941  1.0941
  0.8226  0.8226  0.9024  0.9024  0.6395  0.6395  0.6266  0.6266  0.7158  0.4066
  0.4066  0.5865  0.2361  0.4698  0.4698  0.3277  0.3277  0.4981  0.4257  0.4257
  0.4467  0.4099  0.4099  0.3436  0.3687  0.3924  0.3924

  free energy =  -0.143951483394E+04  energy without entropy=  -0.143950381401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1780(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2608: real time    2.2611
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3318: real time    2.3508

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1798372E-04  (-0.5317797E-04)
 number of electron     896.0000371 magnetization 
 augmentation part      199.5896229 magnetization 

  free energy =  -0.143951485192E+04  energy without entropy=  -0.143950392872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5546: real time    0.5550
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.01669-17096.75038-16989.38811    -6.68916  -325.75348   -93.32598
  Hartree  2531.10224  2644.08359  2710.99535   -22.41021  -343.79707   -68.86510
  E(xc)   -3988.24423 -3987.41391 -3989.15964     2.50061    -0.50944     2.40855
  Local    2418.08202  2149.20868  1974.51559    26.63793   684.69259   145.74388
  n-local -2670.37693 -2670.37693 -2670.37693     0.00000     0.00000     0.00000
  augment  1410.68905  1410.68905  1410.68905     0.00000     0.00000     0.00000
  Kinetic 10486.75677 10485.98942 10494.46983    -3.38839    -8.22164     9.91552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.63925   -40.20197   -33.88633    -3.34922     6.41095    -4.12312
  in kB     -27.44770   -28.55780   -24.07143    -2.37915     4.55407    -2.92890
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.10 kB
  Total+kin.   -14.279      -8.457      -1.553      -1.951       3.640      -2.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.51485192 eV

  energy  without entropy=    -1439.50392872  energy(sigma->0) =    -1439.51121085
 
 d Force =-0.3405755E+00[-0.487E+00,-0.195E+00]  d Energy =-0.3410541E+00 0.479E-03
 d Force =-0.1143209E+02[-0.139E+02,-0.897E+01]  d Ewald  =-0.1143208E+02-0.911E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.514852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.116164 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5282: real time    0.5961
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4638.94       4566.38

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5666: real time   15.8485


--------------------------------------- Iteration   1781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0974
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7529: real time    3.7532
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8790: real time    3.9404

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3680642E+00  (-0.6144138E-02)
 number of electron     896.0000481 magnetization 
 augmentation part      199.6077844 magnetization 

  free energy =  -0.143914676970E+04  energy without entropy=  -0.143913005490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0633
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6293: real time    3.6297
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    3.7885

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9877053E-02  (-0.1045944E-01)
 number of electron     896.0000481 magnetization 
 augmentation part      199.6049861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.2010  1.9040  1.9040  1.5139  1.5139  1.2964  1.2964  1.2618  1.2147  1.2147
  0.8314  0.8314  0.9181  0.9181  0.7666  0.7666  0.6399  0.6399  0.7321  0.4317
  0.4317  0.2219  0.4925  0.4925  0.5335  0.5335  0.3220  0.3220  0.5238  0.4120
  0.4120  0.4236  0.4236  0.4338  0.4158  0.4158  0.3410  0.3579  0.3579

  free energy =  -0.143915664675E+04  energy without entropy=  -0.143914006261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0640
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4072: real time    3.4075
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5363: real time    3.5656

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3982263E-03  (-0.4986485E-03)
 number of electron     896.0000481 magnetization 
 augmentation part      199.6052310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1574  1.8746  1.8746  1.6208  1.6208  1.2378  1.2378  1.0860  1.0860  1.1076
  0.8501  0.8501  0.6548  0.6548  0.7495  0.7495  0.4881  0.4881  0.6315  0.6315
  0.5406  0.4199  0.4199  0.4760  0.4760  0.2795  0.3241  0.3241  0.3662  0.3662
  0.4310  0.4310  0.3538  0.3538  0.3303

  free energy =  -0.143915704498E+04  energy without entropy=  -0.143914025813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1781(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3012: real time    2.3015
       DOS:  cpu time    0.0017: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3631: real time    2.3906

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4102309E-04  (-0.5165201E-04)
 number of electron     896.0000481 magnetization 
 augmentation part      199.6052310 magnetization 

  free energy =  -0.143915708600E+04  energy without entropy=  -0.143914031078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5564: real time    0.5568
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0643: real time    0.0671
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.76699-17087.79362-16968.74716    -3.73075  -321.67512   -89.31439
  Hartree  2519.63476  2652.96745  2724.91088   -22.91679  -343.32572   -65.81662
  E(xc)   -3988.47487 -3987.69193 -3989.55992     2.36234    -0.42632     2.48845
  Local    2447.78406  2132.19325  1941.10317    24.44442   680.67386   138.64832
  n-local -2671.09755 -2671.09755 -2671.09755     0.00000     0.00000     0.00000
  augment  1410.60592  1410.60592  1410.60592     0.00000     0.00000     0.00000
  Kinetic 10488.29682 10486.97566 10496.00224    -3.50320    -8.47314     9.68710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.64931   -39.47229   -32.41389    -3.34397     6.77356    -4.30715
  in kB     -26.74450   -28.03947   -23.02548    -2.37542     4.81165    -3.05962
  external pressure =      -25.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -7.34 kB
  Total+kin.   -13.527      -8.092      -0.413      -2.068       3.890      -2.943


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.15708600 eV

  energy  without entropy=    -1439.14031078  energy(sigma->0) =    -1439.15149426
 
 d Force =-0.3573483E+00[-0.505E+00,-0.210E+00]  d Energy =-0.3577659E+00 0.418E-03
 d Force =-0.1184769E+02[-0.143E+02,-0.940E+01]  d Ewald  =-0.1184771E+02 0.179E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.157086  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.758399 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5291: real time    0.5897
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4637.53       4569.47

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4841: real time   15.7568


--------------------------------------- Iteration   1782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0622
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8475: real time    3.8478
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9733: real time    3.9991

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3844235E+00  (-0.5908127E-02)
 number of electron     896.0000421 magnetization 
 augmentation part      199.6215139 magnetization 

  free energy =  -0.143877262148E+04  energy without entropy=  -0.143875001692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6448: real time    3.6451
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8072

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9750962E-02  (-0.1027632E-01)
 number of electron     896.0000421 magnetization 
 augmentation part      199.6196006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  1.9993  1.9993  1.7352  1.7352  1.5555  1.3767  1.3767  1.0303  1.0303  1.1213
  1.0439  1.0439  0.6996  0.6996  0.7642  0.7642  0.4962  0.4962  0.6030  0.6030
  0.6085  0.4368  0.4368  0.4837  0.4837  0.4969  0.3177  0.3177  0.2907  0.3485
  0.3485  0.3340  0.3340  0.3891  0.3891  0.3854  0.4576

  free energy =  -0.143878237244E+04  energy without entropy=  -0.143875968565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3315: real time    3.3318
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4713: real time    3.4938

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3555010E-03  (-0.4587204E-03)
 number of electron     896.0000421 magnetization 
 augmentation part      199.6199388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  1.9717  1.9717  1.8515  1.6383  1.6383  1.3737  1.3737  1.0294  1.0294  1.1043
  1.0376  1.0376  0.7091  0.7091  0.7801  0.7801  0.4810  0.4810  0.5952  0.5952
  0.5955  0.5955  0.4512  0.4512  0.5280  0.4618  0.4618  0.2905  0.3191  0.3191
  0.3451  0.3451  0.4493  0.3482  0.3482  0.4134  0.3804  0.3804

  free energy =  -0.143878272794E+04  energy without entropy=  -0.143876027062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1782(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0605
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2106: real time    2.2108
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2729: real time    2.2992

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4008756E-04  (-0.4944180E-04)
 number of electron     896.0000421 magnetization 
 augmentation part      199.6199388 magnetization 

  free energy =  -0.143878276803E+04  energy without entropy=  -0.143876017810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5626: real time    0.5630
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17286.59885-17077.41939-16949.16018    -0.84124  -317.68439   -85.40911
  Hartree  2508.08954  2662.61388  2738.56823   -23.56431  -342.52885   -63.27584
  E(xc)   -3988.71846 -3987.98342 -3989.93091     2.20226    -0.33134     2.54698
  Local    2477.70419  2113.11897  1908.97823    22.53183   676.28798   132.28802
  n-local -2671.80443 -2671.80443 -2671.80443     0.00000     0.00000     0.00000
  augment  1410.53073  1410.53073  1410.53073     0.00000     0.00000     0.00000
  Kinetic 10489.79024 10488.00770 10497.60487    -3.62425    -8.74582     9.45729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.63853   -38.56743   -30.84494    -3.29571     6.99758    -4.39266
  in kB     -26.02648   -27.39669   -21.91096    -2.34114     4.97079    -3.12036
  external pressure =      -25.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -6.52 kB
  Total+kin.   -12.742      -7.573       0.746      -2.197       4.062      -3.172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.78276803 eV

  energy  without entropy=    -1438.76017810  energy(sigma->0) =    -1438.77523805
 
 d Force =-0.3739430E+00[-0.522E+00,-0.226E+00]  d Energy =-0.3743180E+00 0.375E-03
 d Force =-0.1212876E+02[-0.146E+02,-0.970E+01]  d Ewald  =-0.1212882E+02 0.613E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.782768  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.384081 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5308: real time    0.5919
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4639.08       4571.72

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4344: real time   15.6749


--------------------------------------- Iteration   1783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0623
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7405: real time    3.7408
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8675: real time    3.8933

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3994065E+00  (-0.5675345E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6371103 magnetization 

  free energy =  -0.143838332144E+04  energy without entropy=  -0.143835500637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0653
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6472: real time    3.6475
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8075

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8875453E-02  (-0.9397022E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6327606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.1376  1.8946  1.7037  1.5712  1.5712  1.3821  1.3821  0.8781  0.8781  0.9458
  0.9458  0.9168  0.9168  0.6798  0.6798  0.6568  0.6568  0.5147  0.5147  0.4228
  0.4228  0.2590  0.2910  0.2910  0.5171  0.4436  0.4436  0.3749  0.3749  0.3470
  0.3470  0.3869  0.4507  0.4507  0.4226

  free energy =  -0.143839219689E+04  energy without entropy=  -0.143836398851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4139: real time    3.4142
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5425: real time    3.5685

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3385332E-03  (-0.4300700E-03)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6343404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.1172  1.8877  1.7327  1.5795  1.5795  1.3704  1.3704  0.8980  0.8980  0.9443
  0.9443  0.9285  0.9285  0.6786  0.6786  0.6746  0.5480  0.5480  0.1949  0.4199
  0.4199  0.4832  0.4832  0.5470  0.4117  0.4117  0.2997  0.2997  0.3464  0.3464
  0.4252  0.4252  0.4770  0.4770  0.3982  0.4452

  free energy =  -0.143839253542E+04  energy without entropy=  -0.143836432206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1783(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1765: real time    2.1768
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2558: real time    2.2805

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2652187E-04  (-0.3925518E-04)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6343404 magnetization 

  free energy =  -0.143839256195E+04  energy without entropy=  -0.143836433347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.2041: real time    0.2042
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.26979-17065.81196-16930.83059     1.96080  -313.87918   -81.66049
  Hartree  2496.43049  2672.94296  2751.74278   -24.39187  -341.27438   -61.21515
  E(xc)   -3988.97197 -3988.28366 -3990.27871     2.01973    -0.22817     2.58175
  Local    2507.60994  2092.18728  1878.46778    20.92741   671.46274   126.66485
  n-local -2672.46646 -2672.46646 -2672.46646     0.00000     0.00000     0.00000
  augment  1410.44153  1410.44153  1410.44153     0.00000     0.00000     0.00000
  Kinetic 10491.19150 10489.05223 10499.31190    -3.71617    -9.00266     9.22242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.66623   -37.56956   -29.24325    -3.20011     7.07835    -4.40661
  in kB     -25.33580   -26.68784   -20.77318    -2.27322     5.02816    -3.13027
  external pressure =      -24.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.68 kB
  Total+kin.   -11.966      -6.958       1.881      -2.331       4.156      -3.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.39256195 eV

  energy  without entropy=    -1438.36433347  energy(sigma->0) =    -1438.38315245
 
 d Force =-0.3898996E+00[-0.538E+00,-0.241E+00]  d Energy =-0.3902061E+00 0.307E-03
 d Force =-0.1226651E+02[-0.147E+02,-0.986E+01]  d Ewald  =-0.1226655E+02 0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.392562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.993875 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5329: real time    0.6244
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36879.19 KBytes
  max/ min on nodes  :       4636.27       4573.55

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4125: real time   15.6917


--------------------------------------- Iteration   1784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0850
    SETDIJ:  cpu time    0.0255: real time    0.0273
     EDDAV:  cpu time    3.8024: real time    3.8027
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9294: real time    3.9795

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4151726E+00  (-0.6449119E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6501816 magnetization 

  free energy =  -0.143797736284E+04  energy without entropy=  -0.143794367326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0683
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6629: real time    3.6633
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7931: real time    3.8261

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9791635E-02  (-0.1032639E-01)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6484719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.0960  1.8837  1.5961  1.5961  1.6901  1.5784  1.2718  0.9623  0.9623  0.9764
  0.9764  0.9697  0.9697  0.7525  0.7525  0.6672  0.6672  0.6498  0.6498  0.4204
  0.4204  0.4820  0.4820  0.2674  0.2674  0.2831  0.4568  0.4568  0.3225  0.3867
  0.3867  0.3695  0.3695  0.3877  0.4832  0.4592  0.4592  0.4355

  free energy =  -0.143798715447E+04  energy without entropy=  -0.143795355273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0602
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3660: real time    3.3663
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5037: real time    3.5218

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4013220E-03  (-0.4742770E-03)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6486970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.0860  1.8947  1.6696  1.6696  1.6331  1.6331  0.9916  0.9916  1.1185  1.1185
  0.9625  0.9625  0.9873  0.7587  0.7587  0.6531  0.6531  0.6605  0.6605  0.5754
  0.5754  0.4261  0.4261  0.2719  0.2719  0.2486  0.4794  0.4794  0.4061  0.4061
  0.3277  0.3818  0.3818  0.4565  0.4565  0.3509  0.4210  0.4210  0.3879

  free energy =  -0.143798755579E+04  energy without entropy=  -0.143795382776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1784(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0648
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2313: real time    2.2315
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3034: real time    2.3243

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3397084E-04  (-0.4723386E-04)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6486970 magnetization 

  free energy =  -0.143798758976E+04  energy without entropy=  -0.143795388662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5608: real time    0.5612
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0648: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.52573-17053.19532-16913.93699     4.65520  -310.33988   -78.14177
  Hartree  2484.77850  2683.88506  2764.60057   -25.54721  -339.81657   -59.62987
  E(xc)   -3989.23259 -3988.58315 -3990.59463     1.81750    -0.11923     2.59144
  Local    2537.20716  2069.77954  1849.66375    19.78076   666.50302   121.83847
  n-local -2673.13007 -2673.13007 -2673.13007     0.00000     0.00000     0.00000
  augment  1410.35519  1410.35519  1410.35519     0.00000     0.00000     0.00000
  Kinetic 10492.50643 10490.11610 10501.09969    -3.74845    -9.22416     8.99988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.67259   -36.40413   -27.57398    -3.04220     7.00318    -4.34186
  in kB     -24.62996   -25.85997   -19.58741    -2.16105     4.97476    -3.08427
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -4.78 kB
  Total+kin.   -11.157      -6.196       3.019      -2.456       4.162      -3.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.98758976 eV

  energy  without entropy=    -1437.95388662  energy(sigma->0) =    -1437.97635538
 
 d Force =-0.4047898E+00[-0.554E+00,-0.256E+00]  d Energy =-0.4049722E+00 0.182E-03
 d Force =-0.1225410E+02[-0.146E+02,-0.986E+01]  d Ewald  =-0.1225416E+02 0.615E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.2067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0629

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.987590  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.588902 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5346: real time    0.7378
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36888.61 KBytes
  max/ min on nodes  :       4637.95       4577.77

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4921: real time   16.0482


--------------------------------------- Iteration   1785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7522: real time    3.7526
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8780: real time    3.9035

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4285067E+00  (-0.6494488E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.6645318 magnetization 

  free energy =  -0.143755904911E+04  energy without entropy=  -0.143752037528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0600
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6448: real time    3.6452
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    3.7994

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1019606E-01  (-0.1073800E-01)
 number of electron     896.0000019 magnetization 
 augmentation part      199.6632527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.1082  1.8707  1.8294  1.5958  1.6089  1.6089  1.0378  1.0378  1.0545  1.0545
  0.7431  0.7431  0.8080  0.8080  0.7079  0.7079  0.4822  0.4822  0.5602  0.5602
  0.5505  0.5505  0.2173  0.2655  0.2655  0.4080  0.4080  0.3800  0.3800  0.3137
  0.3561  0.3561  0.3597  0.4064  0.4175  0.4597

  free energy =  -0.143756924517E+04  energy without entropy=  -0.143753050898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0627
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3578: real time    3.3581
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4872: real time    3.5152

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4144884E-03  (-0.5060484E-03)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6629409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.1086  1.9086  1.9086  1.6202  1.6202  1.3495  1.1516  1.1516  1.0046  1.0046
  0.7794  0.7794  0.7957  0.7957  0.7710  0.7710  0.5634  0.5634  0.4738  0.4738
  0.1954  0.5568  0.5568  0.2727  0.2727  0.4262  0.4262  0.4779  0.3735  0.3735
  0.3321  0.3321  0.3146  0.3967  0.3967  0.3520  0.4193

  free energy =  -0.143756965966E+04  energy without entropy=  -0.143753114929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1785(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2645: real time    2.2647
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3357: real time    2.3541

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3858149E-04  (-0.4722731E-04)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6629409 magnetization 

  free energy =  -0.143756969824E+04  energy without entropy=  -0.143753108017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5591: real time    0.5595
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.11070-17039.82627-16898.63134     7.21608  -307.12860   -74.94859
  Hartree  2473.24288  2695.07512  2776.64709   -26.86837  -337.92150   -58.63042
  E(xc)   -3989.50307 -3988.88452 -3990.88127     1.60167    -0.00764     2.57653
  Local    2565.99580  2046.36192  1823.13937    18.92666   661.21130   117.99539
  n-local -2673.73285 -2673.73285 -2673.73285     0.00000     0.00000     0.00000
  augment  1410.26302  1410.26302  1410.26302     0.00000     0.00000     0.00000
  Kinetic 10493.71841 10491.21076 10502.93570    -3.70676    -9.36783     8.79473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.75798   -35.16429   -25.89176    -2.83072     6.78574    -4.21236
  in kB     -23.98026   -24.97924   -18.39242    -2.01082     4.82030    -2.99229
  external pressure =      -22.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -3.87 kB
  Total+kin.   -10.386      -5.358       4.126      -2.573       4.091      -3.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.56969824 eV

  energy  without entropy=    -1437.53108017  energy(sigma->0) =    -1437.55682555
 
 d Force =-0.4175883E+00[-0.567E+00,-0.269E+00]  d Energy =-0.4178915E+00 0.303E-03
 d Force =-0.1208967E+02[-0.145E+02,-0.971E+01]  d Ewald  =-0.1208974E+02 0.689E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.569698  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.171011 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5482: real time    0.6280
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36882.98 KBytes
  max/ min on nodes  :       4634.30       4576.92

    ORTHCH:  cpu time    0.2623: real time    0.2624
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4545: real time   15.6983


--------------------------------------- Iteration   1786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7595: real time    3.7598
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8863: real time    3.9124

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4389462E+00  (-0.6254637E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6777539 magnetization 

  free energy =  -0.143713071344E+04  energy without entropy=  -0.143708811184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0682
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5930: real time    3.5933
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0606
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7277: real time    3.7577

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1011778E-01  (-0.1065744E-01)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6762157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.1053  2.0282  1.7362  1.6270  1.6270  1.4212  1.1637  1.1637  1.0019  1.0019
  0.9251  0.9251  0.9247  0.9247  0.7617  0.7617  0.6362  0.6362  0.4905  0.4905
  0.1908  0.5734  0.5734  0.5890  0.2761  0.2761  0.4354  0.4354  0.3862  0.3862
  0.3033  0.3558  0.3558  0.4130  0.4130  0.3473  0.3644  0.4242  0.4577

  free energy =  -0.143714083122E+04  energy without entropy=  -0.143709828950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0734
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5253: real time    3.5261
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6641: real time    3.6942

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4345780E-03  (-0.5150985E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6759011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  2.0164  1.7137  1.7137  1.6808  1.3831  1.3831  1.0235  1.0235  1.0068  1.0068
  0.8153  0.8153  0.9252  0.9252  0.6906  0.5349  0.5349  0.5989  0.5989  0.1477
  0.4596  0.4596  0.3263  0.3263  0.3716  0.3716  0.4388  0.4388  0.4533  0.3314
  0.3314  0.4034  0.4034  0.3681  0.3681

  free energy =  -0.143714126580E+04  energy without entropy=  -0.143709859055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1786(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0618
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1756: real time    2.1758
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2468: real time    2.2649

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3658898E-04  (-0.4996857E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6759011 magnetization 

  free energy =  -0.143714130239E+04  energy without entropy=  -0.143709878974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5614: real time    0.5618
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.77125-17025.98601-16885.03787     9.61329  -304.29048   -72.19565
  Hartree  2462.05366  2706.19884  2788.17020   -28.30407  -335.76144   -58.25817
  E(xc)   -3989.78632 -3989.19115 -3991.13752     1.37977     0.10559     2.53498
  Local    2593.52038  2022.53145  1798.74946    18.34946   655.79579   115.29157
  n-local -2674.32208 -2674.32208 -2674.32208     0.00000     0.00000     0.00000
  augment  1410.16084  1410.16084  1410.16084     0.00000     0.00000     0.00000
  Kinetic 10494.85765 10492.36064 10504.77119    -3.58790    -9.39804     8.60780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.91860   -33.87894   -24.27725    -2.54944     6.45142    -4.01947
  in kB     -23.38400   -24.06619   -17.24555    -1.81101     4.58282    -2.85526
  external pressure =      -21.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -2.99 kB
  Total+kin.    -9.650      -4.467       5.147      -2.664       3.963      -3.660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.14130239 eV

  energy  without entropy=    -1437.09878974  energy(sigma->0) =    -1437.12713151
 
 d Force =-0.4278766E+00[-0.577E+00,-0.279E+00]  d Energy =-0.4283958E+00 0.519E-03
 d Force =-0.1177320E+02[-0.141E+02,-0.941E+01]  d Ewald  =-0.1177329E+02 0.882E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.141302  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.742615 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5359: real time    0.6186
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4634.02       4581.42

    ORTHCH:  cpu time    0.2630: real time    0.2630
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4853: real time   15.7541


--------------------------------------- Iteration   1787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0612
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7234: real time    3.7237
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8514: real time    3.8756

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4457771E+00  (-0.5957052E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6886205 magnetization 

  free energy =  -0.143669548873E+04  energy without entropy=  -0.143665024876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0649
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6311: real time    3.6314
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.7906

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9429044E-02  (-0.9983701E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6863117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7572
  2.0095  1.7459  1.7459  1.7068  1.3895  1.3895  1.1293  1.1293  1.0387  1.0387
  0.8778  0.8778  0.9553  0.9553  0.7288  0.6634  0.6634  0.1575  0.4960  0.4960
  0.5516  0.5516  0.3475  0.3475  0.4492  0.4492  0.2837  0.3444  0.3444  0.4659
  0.4659  0.3346  0.3346  0.3799  0.3799  0.3959  0.3959

  free energy =  -0.143670491778E+04  energy without entropy=  -0.143665973594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4528: real time    3.4532
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5908: real time    3.6105

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4016203E-03  (-0.4797647E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6870789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  1.9502  1.8865  1.7489  1.7489  1.3823  1.3823  1.1071  1.1071  1.0803  0.9827
  0.9827  0.8868  0.8868  0.8059  0.8059  0.7510  0.7510  0.6525  0.6525  0.1486
  0.4834  0.4834  0.3682  0.3682  0.4471  0.4471  0.4213  0.4213  0.4590  0.3436
  0.3436  0.4243  0.3954  0.3748  0.3748  0.3114  0.3114  0.3064

  free energy =  -0.143670531940E+04  energy without entropy=  -0.143666016029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1787(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0633
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2094: real time    2.2096
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2717: real time    2.3009

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2803015E-04  (-0.4593200E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6870789 magnetization 

  free energy =  -0.143670534743E+04  energy without entropy=  -0.143666014741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5552: real time    0.5573
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.26210-17011.97063-16873.25268    11.80807  -301.85465   -70.01323
  Hartree  2451.40072  2717.21149  2798.42768   -29.97269  -333.36703   -58.50681
  E(xc)   -3990.08134 -3989.49819 -3991.36602     1.15437     0.21790     2.47093
  Local    2619.31131  1998.61078  1777.35494    18.17216   650.29587   113.84017
  n-local -2674.86341 -2674.86341 -2674.86341     0.00000     0.00000     0.00000
  augment  1410.04267  1410.04267  1410.04267     0.00000     0.00000     0.00000
  Kinetic 10495.88737 10493.53883 10506.53114    -3.38222    -9.29234     8.43254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.19624   -32.55995   -22.75715    -2.22032     5.99974    -3.77639
  in kB     -22.87087   -23.12923   -16.16573    -1.57722     4.26196    -2.68259
  external pressure =      -20.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -2.15 kB
  Total+kin.    -8.978      -3.536       6.069      -2.739       3.775      -3.678


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70534743 eV

  energy  without entropy=    -1436.66014741  energy(sigma->0) =    -1436.69028075
 
 d Force =-0.4357854E+00[-0.585E+00,-0.286E+00]  d Energy =-0.4359550E+00 0.170E-03
 d Force =-0.1130994E+02[-0.137E+02,-0.896E+01]  d Ewald  =-0.1131006E+02 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.705347  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.306660 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5418: real time    0.6282
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36891.98 KBytes
  max/ min on nodes  :       4636.12       4583.39

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4362: real time   15.7007


--------------------------------------- Iteration   1788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7463: real time    3.7466
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.8971

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4493069E+00  (-0.4727683E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6986919 magnetization 

  free energy =  -0.143625601254E+04  energy without entropy=  -0.143620939707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6323: real time    3.6327
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7609: real time    3.7912

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8176367E-02  (-0.8796598E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6977391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.0321  2.0321  1.7588  1.7588  1.1913  1.1913  1.1170  1.1170  1.0694  0.9463
  0.9463  0.8334  0.8334  0.7542  0.7542  0.5079  0.5079  0.5925  0.5925  0.5507
  0.5507  0.1983  0.4226  0.4226  0.2354  0.3242  0.3242  0.4643  0.4643  0.3761
  0.3761  0.3920  0.3920  0.3432  0.3432

  free energy =  -0.143626418891E+04  energy without entropy=  -0.143621754912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3395: real time    3.3398
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4759: real time    3.4947

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2930182E-03  (-0.4357522E-03)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6985214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.0461  2.0461  1.7653  1.7653  1.2448  1.2448  1.1409  1.1409  1.0502  0.9565
  0.9565  0.8329  0.8329  0.6940  0.6940  0.6974  0.6974  0.6371  0.5032  0.5032
  0.4956  0.4956  0.2474  0.2474  0.4127  0.4127  0.3257  0.3257  0.4690  0.3754
  0.3754  0.3373  0.3373  0.4328  0.3898  0.3898

  free energy =  -0.143626448193E+04  energy without entropy=  -0.143621811157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1788(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2141: real time    2.2144
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2751: real time    2.3033

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1794197E-04  (-0.5457137E-04)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6985214 magnetization 

  free energy =  -0.143626449987E+04  energy without entropy=  -0.143621808352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17381.35109-16998.08079-16863.34649    13.75110  -299.83722   -68.54138
  Hartree  2441.53734  2727.94098  2808.03834   -31.83735  -330.78135   -59.45262
  E(xc)   -3990.38577 -3989.79662 -3991.56296     0.93132     0.32743     2.38785
  Local    2642.93706  1975.10322  1758.44327    18.39370   644.79297   113.88346
  n-local -2675.34609 -2675.34609 -2675.34609     0.00000     0.00000     0.00000
  augment  1409.93271  1409.93271  1409.93271     0.00000     0.00000     0.00000
  Kinetic 10496.86900 10494.76235 10508.18683    -3.10541    -9.03405     8.24628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.43833   -31.11572   -21.28587    -1.86664     5.46778    -3.47641
  in kB     -22.33248   -22.10330   -15.12059    -1.32598     3.88408    -2.46949
  external pressure =      -19.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -1.28 kB
  Total+kin.    -8.263      -2.504       6.927      -2.808       3.554      -3.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.26449987 eV

  energy  without entropy=    -1436.21808352  energy(sigma->0) =    -1436.24902776
 
 d Force =-0.4407694E+00[-0.590E+00,-0.292E+00]  d Energy =-0.4408476E+00 0.781E-04
 d Force =-0.1070719E+02[-0.130E+02,-0.837E+01]  d Ewald  =-0.1070737E+02 0.179E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.264500  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.865812 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5327: real time    0.6110
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36887.62 KBytes
  max/ min on nodes  :       4637.11       4583.11

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3282: real time   15.5987


--------------------------------------- Iteration   1789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0601
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7597: real time    3.7600
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    3.9104

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4507900E+00  (-0.4832688E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7095751 magnetization 

  free energy =  -0.143581369191E+04  energy without entropy=  -0.143576756951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0648
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6063: real time    3.6066
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7362: real time    3.7668

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8092364E-02  (-0.8706331E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7086824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.0549  2.0549  1.7530  1.7530  1.3860  1.3860  1.0985  1.0985  1.0881  0.9139
  0.9139  0.9743  0.9743  0.8963  0.7075  0.7075  0.6396  0.6396  0.5342  0.5342
  0.6021  0.5653  0.3536  0.3536  0.4196  0.4196  0.4606  0.4606  0.3393  0.3393
  0.2826  0.2826  0.2903  0.3566  0.3669  0.3669  0.4151  0.4151

  free energy =  -0.143582178427E+04  energy without entropy=  -0.143577552117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3836: real time    3.3840
       DOS:  cpu time    0.0017: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5275: real time    3.5477

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3556281E-03  (-0.4768499E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7084645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.0553  2.0553  1.8280  1.8280  1.4172  1.4172  1.1080  1.1080  0.9530  0.9530
  1.0572  1.0572  0.8991  0.8991  0.7383  0.7383  0.6852  0.6852  0.5360  0.5360
  0.6021  0.6021  0.4843  0.4843  0.3805  0.3805  0.4430  0.4430  0.2864  0.2864
  0.2923  0.3375  0.3375  0.3964  0.3964  0.3738  0.3738  0.3953  0.3598

  free energy =  -0.143582213990E+04  energy without entropy=  -0.143577623525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1789(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2419: real time    2.2421
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3051: real time    2.3359

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2886773E-04  (-0.6082288E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7084645 magnetization 

  free energy =  -0.143582216877E+04  energy without entropy=  -0.143577603960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5616: real time    0.5620
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17392.82706-16984.60865-16855.36429    15.38279  -298.24253   -67.92384
  Hartree  2432.37568  2738.18470  2816.81968   -33.92124  -328.12400   -61.26920
  E(xc)   -3990.69926 -3990.09422 -3991.73251     0.71563     0.43326     2.28638
  Local    2664.27942  1952.44679  1742.27215    19.08873   639.40972   115.72374
  n-local -2675.79491 -2675.79491 -2675.79491     0.00000     0.00000     0.00000
  augment  1409.81923  1409.81923  1409.81923     0.00000     0.00000     0.00000
  Kinetic 10497.78604 10496.01612 10509.66325    -2.77383    -8.63731     8.05447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.69234   -29.66243   -19.94887    -1.50792     4.83914    -3.12844
  in kB     -21.80255   -21.07095   -14.17084    -1.07116     3.43752    -2.22232
  external pressure =      -19.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -0.44 kB
  Total+kin.    -7.538      -1.458       7.666      -2.878       3.287      -3.581


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82216877 eV

  energy  without entropy=    -1435.77603960  energy(sigma->0) =    -1435.80679238
 
 d Force =-0.4423483E+00[-0.591E+00,-0.294E+00]  d Energy =-0.4423311E+00-0.172E-04
 d Force =-0.9978146E+01[-0.123E+02,-0.765E+01]  d Ewald  =-0.9978408E+01 0.262E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1251


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.822169  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.423481 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5368: real time    0.6002
    FEWALD:  cpu time    0.0086: real time    0.0096

 real space projection operators:
  total allocation   :      36886.78 KBytes
  max/ min on nodes  :       4636.83       4581.42

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4202: real time   15.6809


--------------------------------------- Iteration   1790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7893: real time    3.7897
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9148: real time    3.9493

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4505162E+00  (-0.4773822E-02)
 number of electron     895.9999936 magnetization 
 augmentation part      199.7175445 magnetization 

  free energy =  -0.143537162374E+04  energy without entropy=  -0.143532696464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0696
    SETDIJ:  cpu time    0.0257: real time    0.0265
     EDDAV:  cpu time    3.6277: real time    3.6281
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7605: real time    3.7925

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8819313E-02  (-0.9421476E-02)
 number of electron     895.9999936 magnetization 
 augmentation part      199.7172577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.0732  2.0732  1.8922  1.8922  1.5587  1.2778  1.2778  0.9932  0.9932  0.9269
  0.9269  0.9434  0.7551  0.7551  0.6742  0.6171  0.6171  0.6347  0.5154  0.5154
  0.3918  0.3918  0.3871  0.3871  0.3020  0.3020  0.3470  0.3470  0.4504  0.3381
  0.3853  0.3853  0.4155  0.4155  0.3935  0.3935

  free energy =  -0.143538044305E+04  energy without entropy=  -0.143533589183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0628
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4583: real time    3.4586
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5961: real time    3.6166

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3407115E-03  (-0.5315989E-03)
 number of electron     895.9999936 magnetization 
 augmentation part      199.7167187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.0738  2.0738  1.8954  1.8954  1.5809  1.3267  1.3267  1.0138  1.0138  0.9222
  0.9222  0.9278  0.7686  0.7686  0.6456  0.6456  0.6677  0.4033  0.4033  0.5231
  0.5231  0.4298  0.4298  0.5217  0.3877  0.3877  0.4571  0.4571  0.2735  0.3930
  0.3930  0.3626  0.3626  0.3289  0.3289  0.3313  0.4032

  free energy =  -0.143538078376E+04  energy without entropy=  -0.143533638205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1790(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0705: real time    0.0904
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2088: real time    2.2090
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3070: real time    2.3273

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3093050E-04  (-0.5379860E-04)
 number of electron     895.9999936 magnetization 
 augmentation part      199.7167187 magnetization 

  free energy =  -0.143538081469E+04  energy without entropy=  -0.143533644513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5668: real time    0.5671
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0645: real time    0.0662
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0212
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17402.50316-16971.83110-16849.32996    16.63242  -297.06825   -68.30182
  Hartree  2423.84762  2747.93394  2824.16383   -35.91906  -325.21418   -64.09452
  E(xc)   -3991.02542 -3990.38891 -3991.87531     0.51624     0.53844     2.17073
  Local    2683.12584  1930.81207  1729.43770    20.02336   634.02264   119.64236
  n-local -2676.20065 -2676.20065 -2676.20065     0.00000     0.00000     0.00000
  augment  1409.67945  1409.67945  1409.67945     0.00000     0.00000     0.00000
  Kinetic 10498.71786 10497.37052 10510.98985    -2.41592    -8.13222     7.83216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.98993   -28.25615   -18.76657    -1.16297     4.14642    -2.75109
  in kB     -21.30359   -20.07199   -13.33099    -0.82612     2.94545    -1.95426
  external pressure =      -18.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      0.34 kB
  Total+kin.    -6.826      -0.442       8.276      -2.957       2.994      -3.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.38081469 eV

  energy  without entropy=    -1435.33644513  energy(sigma->0) =    -1435.36602484
 
 d Force =-0.4410532E+00[-0.590E+00,-0.292E+00]  d Energy =-0.4413541E+00 0.301E-03
 d Force =-0.9135196E+01[-0.115E+02,-0.681E+01]  d Ewald  =-0.9135551E+01 0.356E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0643

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.380815  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.982127 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5354: real time    0.6542
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4637.95       4581.98

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5332: real time   15.9531


--------------------------------------- Iteration   1791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.1007
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7613: real time    3.7616
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8892: real time    3.9524

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4475035E+00  (-0.5657439E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7265814 magnetization 

  free energy =  -0.143493328023E+04  energy without entropy=  -0.143489155098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0628
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6571: real time    3.6574
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8145

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9857781E-02  (-0.1058446E-01)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7248576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.0687  2.0687  1.8958  1.8958  1.5397  1.4379  1.4379  1.0311  1.0311  0.9470
  0.8968  0.8968  0.8092  0.8092  0.6530  0.6530  0.6497  0.6497  0.6157  0.6157
  0.4974  0.4974  0.3700  0.3700  0.2574  0.3994  0.3994  0.4705  0.4705  0.4594
  0.3139  0.3139  0.3825  0.3825  0.3185  0.3185  0.3693  0.3693  0.3833

  free energy =  -0.143494313801E+04  energy without entropy=  -0.143490132733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0629
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.3945: real time    3.3949
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5318: real time    3.5511

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4317449E-03  (-0.5738510E-03)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7255040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.0413  2.0413  1.7292  1.7292  1.6614  1.6614  1.0814  1.0814  0.8674  0.8674
  0.8545  0.8545  0.6404  0.6404  0.6938  0.6938  0.6305  0.6305  0.4880  0.4880
  0.4243  0.4243  0.2525  0.4637  0.4637  0.2759  0.3471  0.3471  0.4568  0.4275
  0.3483  0.3670  0.3670  0.3784  0.3784

  free energy =  -0.143494356976E+04  energy without entropy=  -0.143490169772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1791(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0610
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3174: real time    2.3176
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3879: real time    2.4062

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4118046E-04  (-0.7152655E-04)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7255040 magnetization 

  free energy =  -0.143494361094E+04  energy without entropy=  -0.143490175379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17410.22274-16960.00215-16845.24360    17.42061  -296.30882   -69.80656
  Hartree  2416.69155  2756.48467  2830.61967   -38.16353  -322.35126   -67.70112
  E(xc)   -3991.35991 -3990.67022 -3991.98827     0.33612     0.64404     2.04538
  Local    2698.62239  1911.27952  1719.43879    21.61946   628.94370   125.54845
  n-local -2676.58457 -2676.58457 -2676.58457     0.00000     0.00000     0.00000
  augment  1409.54729  1409.54729  1409.54729     0.00000     0.00000     0.00000
  Kinetic 10499.67600 10498.76728 10512.15036    -2.07196    -7.56646     7.57651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.26146   -26.80965   -17.69180    -0.85930     3.36120    -2.33735
  in kB     -20.78612   -19.04445   -12.56751    -0.61041     2.38765    -1.66036
  external pressure =      -17.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      1.11 kB
  Total+kin.    -6.078       0.603       8.794      -3.057       2.653      -3.345


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.94361094 eV

  energy  without entropy=    -1434.90175379  energy(sigma->0) =    -1434.92965856
 
 d Force =-0.4364583E+00[-0.584E+00,-0.289E+00]  d Energy =-0.4372038E+00 0.745E-03
 d Force =-0.8195301E+01[-0.105E+02,-0.587E+01]  d Ewald  =-0.8195738E+01 0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.943611  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.544924 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5349: real time    0.5965
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4641.33       4580.44

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5420: real time   15.7985


--------------------------------------- Iteration   1792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0745
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.8361: real time    3.8364
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9611: real time    4.0006

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4403732E+00  (-0.6482223E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7336713 magnetization 

  free energy =  -0.143450319653E+04  energy without entropy=  -0.143446406414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0616
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6278: real time    3.6281
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7665: real time    3.7848

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9842706E-02  (-0.1045743E-01)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7314127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.0428  2.0428  1.8975  1.7164  1.7095  1.7095  1.0894  1.0894  0.8603  0.8603
  0.9328  0.9328  0.8461  0.7046  0.7046  0.6493  0.6493  0.6599  0.5216  0.5216
  0.5200  0.5200  0.4240  0.4240  0.3736  0.3736  0.2684  0.2884  0.4259  0.4259
  0.4419  0.3485  0.3485  0.3630  0.3630  0.3627  0.3962

  free energy =  -0.143451303924E+04  energy without entropy=  -0.143447399898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4333: real time    3.4336
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5642: real time    3.5899

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4342449E-03  (-0.5792727E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7328459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.0367  2.0367  1.9212  1.7297  1.7116  1.7116  1.0863  1.0863  0.9553  0.9553
  0.8382  0.8382  0.8332  0.7531  0.7531  0.6486  0.6327  0.6327  0.5437  0.5437
  0.3697  0.3697  0.4211  0.4211  0.5120  0.5120  0.4663  0.4663  0.2815  0.2815
  0.4046  0.4046  0.3183  0.3262  0.3747  0.3747  0.3956  0.4154

  free energy =  -0.143451347349E+04  energy without entropy=  -0.143447440199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1792(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0657
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3509: real time    2.3511
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4223: real time    2.4438

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2468070E-04  (-0.6715839E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.7328459 magnetization 

  free energy =  -0.143451349817E+04  energy without entropy=  -0.143447451867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5690: real time    0.5694
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17415.85997-16949.34382-16843.08697    17.66279  -295.95767   -72.55019
  Hartree  2410.34848  2764.35563  2835.90034   -40.79238  -319.44794   -72.23045
  E(xc)   -3991.69918 -3990.93454 -3992.07554     0.17907     0.74786     1.91185
  Local    2711.28988  1893.51620  1712.57045    24.13058   624.17090   133.72942
  n-local -2676.97538 -2676.97538 -2676.97538     0.00000     0.00000     0.00000
  augment  1409.43799  1409.43799  1409.43799     0.00000     0.00000     0.00000
  Kinetic 10500.67399 10500.20044 10513.15976    -1.77617    -6.97015     7.26977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.41566   -25.37495   -16.70083    -0.59611     2.54299    -1.86960
  in kB     -20.18530   -18.02531   -11.86357    -0.42345     1.80644    -1.32808
  external pressure =      -16.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      1.88 kB
  Total+kin.    -5.229       1.635       9.243      -3.174       2.303      -3.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.51349817 eV

  energy  without entropy=    -1434.47451867  energy(sigma->0) =    -1434.50050500
 
 d Force =-0.4291283E+00[-0.577E+00,-0.281E+00]  d Energy =-0.4301128E+00 0.984E-03
 d Force =-0.7177307E+01[-0.950E+01,-0.485E+01]  d Ewald  =-0.7177830E+01 0.523E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.513498  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.114811 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5404: real time    0.6005
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4642.17       4579.73

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6919: real time   15.9589


--------------------------------------- Iteration   1793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0630
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7698: real time    3.7702
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8955: real time    3.9221

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4302174E+00  (-0.5543358E-02)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7420310 magnetization 

  free energy =  -0.143408325610E+04  energy without entropy=  -0.143404684917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6078: real time    3.6082
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7455: real time    3.7665

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9589918E-02  (-0.1020782E-01)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7393224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.0130  2.0130  1.7785  1.7785  1.8141  1.6194  0.9839  0.9614  0.9614  0.7343
  0.7343  0.7943  0.7943  0.7046  0.7046  0.6639  0.6639  0.4769  0.4769  0.3777
  0.3777  0.2313  0.5293  0.3916  0.3916  0.4176  0.4176  0.4243  0.4243  0.4666
  0.4359  0.2871  0.3147  0.3147  0.3486

  free energy =  -0.143409284601E+04  energy without entropy=  -0.143405635522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0623
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5077: real time    3.5081
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6362: real time    3.6642

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4716628E-03  (-0.5612514E-03)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7387964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  1.9869  1.9869  1.7763  1.7763  1.8255  1.6223  0.9793  0.9793  0.9783  0.8506
  0.8506  0.7269  0.7269  0.6652  0.6652  0.6735  0.6735  0.3821  0.3821  0.4472
  0.4472  0.5889  0.5392  0.5392  0.2246  0.5156  0.2818  0.2818  0.3781  0.3781
  0.4213  0.4213  0.4309  0.4069  0.3233  0.3459

  free energy =  -0.143409331768E+04  energy without entropy=  -0.143405689145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1793(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2263: real time    2.2266
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2987: real time    2.3225

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1869910E-04  (-0.6670700E-04)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7387964 magnetization 

  free energy =  -0.143409333638E+04  energy without entropy=  -0.143405693391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.32785-16940.04039-16842.82371    17.27141  -296.01042   -76.62145
  Hartree  2405.75763  2770.96490  2839.68427   -43.72423  -316.92804   -77.59258
  E(xc)   -3992.04402 -3991.17933 -3992.14078     0.04498     0.85552     1.76931
  Local    2720.05317  1878.34801  1709.14264    27.53859   620.13812   144.15004
  n-local -2677.35138 -2677.35138 -2677.35138     0.00000     0.00000     0.00000
  augment  1409.34747  1409.34747  1409.34747     0.00000     0.00000     0.00000
  Kinetic 10501.69456 10501.62963 10514.02605    -1.55968    -6.39513     6.93264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.50189   -23.91257   -15.74692    -0.42893     1.66005    -1.36205
  in kB     -19.53619   -16.98649   -11.18596    -0.30469     1.17923    -0.96754
  external pressure =      -15.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      2.67 kB
  Total+kin.    -4.317       2.678       9.658      -3.341       1.915      -2.936


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09333638 eV

  energy  without entropy=    -1434.05693391  energy(sigma->0) =    -1434.08120222
 
 d Force =-0.4193007E+00[-0.567E+00,-0.272E+00]  d Energy =-0.4201618E+00 0.861E-03
 d Force =-0.6098722E+01[-0.843E+01,-0.377E+01]  d Ewald  =-0.6099319E+01 0.597E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.093336  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.694649 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5350: real time    0.6225
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4640.20       4582.12

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5250: real time   15.7929


--------------------------------------- Iteration   1794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8310: real time    3.8314
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9569: real time    3.9882

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4184101E+00  (-0.5710527E-02)
 number of electron     896.0000382 magnetization 
 augmentation part      199.7473891 magnetization 

  free energy =  -0.143367490756E+04  energy without entropy=  -0.143364030682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6198: real time    3.6203
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7497: real time    3.7762

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1015124E-01  (-0.1081626E-01)
 number of electron     896.0000382 magnetization 
 augmentation part      199.7479115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7569
  1.9859  1.9859  1.8048  1.8048  1.7157  1.7157  1.0378  1.0378  0.8568  0.8568
  0.8945  0.6751  0.6751  0.7879  0.7879  0.6836  0.6836  0.6516  0.6516  0.4232
  0.4232  0.3875  0.3875  0.5773  0.2343  0.2504  0.3790  0.3790  0.2771  0.4417
  0.4417  0.4751  0.4751  0.4040  0.4040  0.4233  0.3424  0.3424

  free energy =  -0.143368505880E+04  energy without entropy=  -0.143365075604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0604
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4122: real time    3.4125
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5417: real time    3.5678

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4429759E-03  (-0.5921648E-03)
 number of electron     896.0000382 magnetization 
 augmentation part      199.7476504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.0152  2.0152  1.8004  1.8004  1.7162  1.7162  1.0708  1.0708  0.9070  0.9070
  0.9277  0.6888  0.6888  0.7643  0.7643  0.7226  0.7226  0.6594  0.6594  0.4356
  0.4356  0.3849  0.3849  0.2385  0.2385  0.5554  0.3705  0.3705  0.4882  0.4882
  0.2748  0.4984  0.4385  0.4385  0.4253  0.3857  0.3857  0.3504  0.3504

  free energy =  -0.143368550178E+04  energy without entropy=  -0.143365100403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1794(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0756
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3112: real time    2.3115
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3847: real time    2.4146

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4146602E-04  (-0.7017005E-04)
 number of electron     896.0000382 magnetization 
 augmentation part      199.7476504 magnetization 

  free energy =  -0.143368554325E+04  energy without entropy=  -0.143365109816E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5619: real time    0.5623
    STRESS:  cpu time    0.2011: real time    0.2012
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17420.57588-16932.23746-16844.40016    16.15994  -296.46876   -82.07589
  Hartree  2402.36206  2776.30326  2842.45157   -47.07052  -314.34008   -83.94216
  E(xc)   -3992.38229 -3991.39551 -3992.18064    -0.05975     0.96613     1.61895
  Local    2725.45485  1865.86168  1708.58276    32.08229   616.45603   156.98673
  n-local -2677.76658 -2677.76658 -2677.76658     0.00000     0.00000     0.00000
  augment  1409.29432  1409.29432  1409.29432     0.00000     0.00000     0.00000
  Kinetic 10502.80325 10503.09526 10514.82184    -1.45115    -5.85877     6.58342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.44173   -22.47651   -14.82836    -0.33918     0.75455    -0.82895
  in kB     -18.78310   -15.96637   -10.53345    -0.24094     0.53600    -0.58885
  external pressure =      -15.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      3.48 kB
  Total+kin.    -3.287       3.693      10.047      -3.543       1.515      -2.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68554325 eV

  energy  without entropy=    -1433.65109816  energy(sigma->0) =    -1433.67406155
 
 d Force =-0.4072692E+00[-0.555E+00,-0.260E+00]  d Energy =-0.4077931E+00 0.524E-03
 d Force =-0.4977819E+01[-0.731E+01,-0.264E+01]  d Ewald  =-0.4978512E+01 0.692E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.685543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.286856 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5325: real time    0.6189
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4640.62       4582.12

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.5759: real time   15.8682


--------------------------------------- Iteration   1795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8344: real time    3.8348
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9607: real time    3.9856

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.4050424E+00  (-0.6949162E-02)
 number of electron     896.0000593 magnetization 
 augmentation part      199.7585440 magnetization 

  free energy =  -0.143328045938E+04  energy without entropy=  -0.143324705565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0625
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6041: real time    3.6044
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7395: real time    3.7608

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1118087E-01  (-0.1179100E-01)
 number of electron     896.0000593 magnetization 
 augmentation part      199.7557618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.0710  1.8351  1.8351  1.7454  1.7454  1.2878  1.2878  1.0787  1.0787  0.8754
  0.8754  0.5588  0.5588  0.7561  0.7561  0.6475  0.5310  0.5310  0.4537  0.4537
  0.5298  0.5298  0.4969  0.4969  0.2640  0.2762  0.4014  0.4014  0.3044  0.4331
  0.4226  0.4226  0.3611  0.3611  0.3717  0.3717

  free energy =  -0.143329164025E+04  energy without entropy=  -0.143325823297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4902: real time    3.4906
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6248: real time    3.6478

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4858730E-03  (-0.6495977E-03)
 number of electron     896.0000593 magnetization 
 augmentation part      199.7555770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  1.9681  1.8410  1.8410  1.8441  1.8441  1.3438  1.3438  1.0641  0.8506  0.8506
  0.9328  0.6279  0.6279  0.7678  0.7310  0.7310  0.6011  0.6011  0.6196  0.6196
  0.4375  0.4375  0.4053  0.4053  0.2683  0.2734  0.3020  0.4295  0.4295  0.4589
  0.4589  0.3615  0.3615  0.4135  0.4135  0.3748  0.3748

  free energy =  -0.143329212612E+04  energy without entropy=  -0.143325879814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1795(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0645
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.3662: real time    2.3666
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4302: real time    2.4593

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1776069E-05  (-0.8359787E-04)
 number of electron     896.0000593 magnetization 
 augmentation part      199.7555770 magnetization 

  free energy =  -0.143329212790E+04  energy without entropy=  -0.143325866440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.59346-16926.03908-16847.74760    14.24930  -297.33881   -88.93151
  Hartree  2400.36939  2780.74884  2844.05966   -50.58774  -311.85742   -91.30314
  E(xc)   -3992.72061 -3991.58905 -3992.20068    -0.13252     1.07579     1.45732
  Local    2727.26483  1855.77875  1711.00221    37.59863   613.32233   172.26075
  n-local -2678.26049 -2678.26049 -2678.26049     0.00000     0.00000     0.00000
  augment  1409.25638  1409.25638  1409.25638     0.00000     0.00000     0.00000
  Kinetic 10503.96745 10504.57033 10515.54372    -1.45804    -5.36686     6.24182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.34799   -21.16578   -13.97827    -0.33037    -0.16497    -0.27477
  in kB     -18.00615   -15.03529    -9.92958    -0.23468    -0.11719    -0.19518
  external pressure =      -14.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      4.26 kB
  Total+kin.    -2.222       4.606      10.390      -3.776       1.103      -2.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29212790 eV

  energy  without entropy=    -1433.25866440  energy(sigma->0) =    -1433.28097340
 
 d Force =-0.3934861E+00[-0.540E+00,-0.247E+00]  d Energy =-0.3934153E+00-0.707E-04
 d Force =-0.3832378E+01[-0.618E+01,-0.149E+01]  d Ewald  =-0.3833151E+01 0.773E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.292128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.893440 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5409: real time    0.6260
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4637.11       4583.67

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7100: real time   15.9722


--------------------------------------- Iteration   1796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7940: real time    3.7944
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9200: real time    3.9526

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3880376E+00  (-0.6210082E-02)
 number of electron     896.0000679 magnetization 
 augmentation part      199.7655103 magnetization 

  free energy =  -0.143290408855E+04  energy without entropy=  -0.143287003213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0627
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6147: real time    3.6151
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7476: real time    3.7727

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1030227E-01  (-0.1138123E-01)
 number of electron     896.0000679 magnetization 
 augmentation part      199.7590745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.0742  2.0742  1.8991  1.8991  1.5421  1.4179  1.4179  1.1330  1.1330  1.0083
  1.0083  0.8566  0.8566  0.8823  0.6701  0.6701  0.6929  0.5745  0.5745  0.4816
  0.4816  0.5927  0.4435  0.4435  0.3143  0.3143  0.2698  0.2698  0.4376  0.4376
  0.3726  0.3726  0.4735  0.4735  0.3214  0.4320  0.4320  0.3710  0.3710

  free energy =  -0.143291439083E+04  energy without entropy=  -0.143288060633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0641
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5181: real time    3.5185
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6553: real time    3.6762

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3470111E-03  (-0.6797078E-03)
 number of electron     896.0000679 magnetization 
 augmentation part      199.7604642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.0498  2.0498  1.7457  1.7457  1.6580  1.6580  1.3086  1.3086  1.0912  0.8428
  0.8428  0.8593  0.8593  0.6107  0.6107  0.6154  0.6154  0.4540  0.4540  0.3559
  0.3559  0.2663  0.4899  0.4899  0.3941  0.3941  0.3150  0.3497  0.3497  0.4868
  0.4868  0.3737  0.4253  0.4253  0.4533

  free energy =  -0.143291473784E+04  energy without entropy=  -0.143288098586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1796(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    2.9385: real time    2.9388
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.0759: real time    3.0941

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) : 0.4704533E-04  (-0.1369285E-03)
 number of electron     896.0000679 magnetization 
 augmentation part      199.7605177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.0477  2.0477  2.0207  1.7525  1.7525  1.7228  1.2771  1.2771  0.9498  0.9498
  0.9723  0.8564  0.8564  0.5900  0.5900  0.6738  0.6738  0.5610  0.5610  0.4221
  0.4221  0.4803  0.4803  0.2680  0.3447  0.3447  0.4004  0.4004  0.3130  0.4937
  0.4937  0.3594  0.3686  0.4268  0.4268  0.4498

  free energy =  -0.143291469079E+04  energy without entropy=  -0.143288120526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1796(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0642
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.3906: real time    2.3909
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4634: real time    2.4840

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.1383368E-04  (-0.6204437E-04)
 number of electron     896.0000679 magnetization 
 augmentation part      199.7605177 magnetization 

  free energy =  -0.143291467696E+04  energy without entropy=  -0.143288121257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5541: real time    0.5544
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.40687-16921.50708-16852.78506    11.47296  -298.63159   -97.16753
  Hartree  2399.71105  2783.46723  2844.22656   -54.28768  -310.24815   -99.28984
  E(xc)   -3993.10865 -3991.79243 -3992.25873    -0.17500     1.17831     1.28581
  Local    2725.39450  1848.91030  1716.36350    44.20544   611.58355   189.56018
  n-local -2678.67416 -2678.67416 -2678.67416     0.00000     0.00000     0.00000
  augment  1409.10205  1409.10205  1409.10205     0.00000     0.00000     0.00000
  Kinetic 10505.08053 10505.87928 10516.14257    -1.56596    -4.93945     5.94647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.53303   -20.24628   -13.51475    -0.35023    -1.05732     0.33508
  in kB     -17.42724   -14.38211    -9.60031    -0.24879    -0.75107     0.23803
  external pressure =      -13.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.78 kB
  Total+kin.    -1.346       5.227      10.465      -4.001       0.701      -2.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.91467696 eV

  energy  without entropy=    -1432.88121257  energy(sigma->0) =    -1432.90352216
 
 d Force =-0.3772012E+00[-0.523E+00,-0.231E+00]  d Energy =-0.3774509E+00 0.250E-03
 d Force =-0.2679812E+01[-0.504E+01,-0.324E+00]  d Ewald  =-0.2680662E+01 0.850E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.914677  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.515990 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5255: real time    0.5838
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4637.39       4587.33

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   18.8258: real time   19.1308


--------------------------------------- Iteration   1797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0606
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7814: real time    3.7818
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9070: real time    3.9320

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3689104E+00  (-0.5292733E-02)
 number of electron     896.0000619 magnetization 
 augmentation part      199.7608883 magnetization 

  free energy =  -0.143254578041E+04  energy without entropy=  -0.143251104295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.5955: real time    3.5958
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7226: real time    3.7576

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8902480E-02  (-0.1049955E-01)
 number of electron     896.0000619 magnetization 
 augmentation part      199.7628359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  2.1411  2.1411  2.1101  1.7649  1.7649  1.6904  1.2751  1.2751  1.1355  1.1355
  1.0075  0.8786  0.8786  0.6224  0.6224  0.6956  0.6956  0.6112  0.6112  0.4162
  0.4162  0.5362  0.4956  0.4956  0.4181  0.4181  0.2725  0.2873  0.4926  0.4926
  0.4065  0.4065  0.3712  0.3712  0.3559  0.4229  0.4229  0.3821

  free energy =  -0.143255468289E+04  energy without entropy=  -0.143251974617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0728
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4806: real time    3.4809
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6270: real time    3.6484

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3454560E-03  (-0.7198629E-03)
 number of electron     896.0000619 magnetization 
 augmentation part      199.7639657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.2693  2.1101  1.9030  1.9030  1.8432  1.5557  1.1753  1.1753  1.2310  1.2310
  1.1369  0.8881  0.8881  0.6686  0.6686  0.6870  0.6870  0.6076  0.6076  0.4321
  0.4321  0.5085  0.5085  0.4200  0.4200  0.2597  0.2914  0.5366  0.3766  0.3766
  0.4763  0.4763  0.3417  0.3931  0.3931  0.4461  0.4132  0.4132  0.3804

  free energy =  -0.143255502835E+04  energy without entropy=  -0.143252026647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1797(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0653
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.4533: real time    2.4536
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5241: real time    2.5464

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.4709000E-06  (-0.9175340E-04)
 number of electron     896.0000619 magnetization 
 augmentation part      199.7639657 magnetization 

  free energy =  -0.143255502787E+04  energy without entropy=  -0.143252020895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17411.08187-16918.66388-16859.41437     7.78351  -300.36463  -106.71859
  Hartree  2400.15959  2785.03926  2843.80844   -58.24422  -308.68164  -108.40808
  E(xc)   -3993.47078 -3991.95648 -3992.30095    -0.19326     1.27464     1.10867
  Local    2720.44568  1844.86911  1723.86453    51.93313   610.38526   209.34536
  n-local -2679.15612 -2679.15612 -2679.15612     0.00000     0.00000     0.00000
  augment  1409.00863  1409.00863  1409.00863     0.00000     0.00000     0.00000
  Kinetic 10506.23504 10507.19962 10516.77166    -1.74507    -4.53474     5.69647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.49130   -19.29133   -13.04966    -0.46590    -1.92112     1.02383
  in kB     -16.68724   -13.70376    -9.26994    -0.33095    -1.36468     0.72728
  external pressure =      -13.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.37 kB
  Total+kin.    -0.302       5.859      10.551      -4.262       0.303      -1.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.55502787 eV

  energy  without entropy=    -1432.52020895  energy(sigma->0) =    -1432.54342157
 
 d Force =-0.3589552E+00[-0.504E+00,-0.213E+00]  d Energy =-0.3596491E+00 0.694E-03
 d Force =-0.1538396E+01[-0.391E+01, 0.830E+00]  d Ewald  =-0.1539290E+01 0.893E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.555028  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.156340 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5345: real time    0.6265
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4635.14       4585.08

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7199: real time   15.9996


--------------------------------------- Iteration   1798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0882
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8386: real time    3.8390
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9652: real time    4.0177

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3506784E+00  (-0.5466597E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7728237 magnetization 

  free energy =  -0.143220434994E+04  energy without entropy=  -0.143216665802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0617
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6063: real time    3.6066
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7367: real time    3.7620

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9118915E-02  (-0.9898681E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7703358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8132
  2.1850  2.1850  2.0076  2.0076  1.6325  1.6325  1.2501  1.2501  1.2074  0.8955
  0.8955  0.7535  0.7535  0.6186  0.6186  0.7153  0.6093  0.6093  0.2245  0.3910
  0.3910  0.4554  0.4554  0.4503  0.4503  0.5065  0.5065  0.4755  0.4755  0.3737
  0.3737  0.3529  0.3529  0.4310  0.3784  0.4045

  free energy =  -0.143221346886E+04  energy without entropy=  -0.143217559850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0624
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.4400: real time    3.4403
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5689: real time    3.5970

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3816365E-03  (-0.5921503E-03)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7708075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2725  2.1887  1.9647  1.9647  1.6410  1.6410  1.2671  1.2671  1.2221  0.8808
  0.8808  0.6777  0.6777  0.7807  0.7807  0.7798  0.6383  0.6383  0.5439  0.5439
  0.2513  0.4124  0.4124  0.3680  0.3680  0.4510  0.4510  0.4973  0.4973  0.3496
  0.3496  0.4497  0.4497  0.3486  0.3747  0.3981  0.3981

  free energy =  -0.143221385049E+04  energy without entropy=  -0.143217621684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1798(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0603
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3877: real time    2.3880
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4498: real time    2.4758

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2378636E-04  (-0.7164394E-04)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7708075 magnetization 

  free energy =  -0.143221387428E+04  energy without entropy=  -0.143217612028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5637: real time    0.5641
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.71964-16917.49589-16867.52320     3.15438  -302.55371  -117.47883
  Hartree  2402.23328  2785.21191  2842.34549   -62.93560  -307.59035  -117.95233
  E(xc)   -3993.82267 -3992.08098 -3992.33436    -0.19679     1.36083     0.92329
  Local    2711.97586  1843.89469  1733.94340    61.27682   610.24712   230.67841
  n-local -2679.68300 -2679.68300 -2679.68300     0.00000     0.00000     0.00000
  augment  1408.94947  1408.94947  1408.94947     0.00000     0.00000     0.00000
  Kinetic 10507.34041 10508.42586 10517.37749    -1.91846    -4.13265     5.51169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.35777   -18.40943   -12.55618    -0.61965    -2.66877     1.68222
  in kB     -15.88203   -13.07729    -8.91939    -0.44018    -1.89578     1.19498
  external pressure =      -12.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.97 kB
  Total+kin.     0.809       6.423      10.671      -4.515      -0.035      -1.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.21387428 eV

  energy  without entropy=    -1432.17612028  energy(sigma->0) =    -1432.20128961
 
 d Force =-0.3401643E+00[-0.486E+00,-0.194E+00]  d Energy =-0.3411536E+00 0.989E-03
 d Force =-0.4200250E+00[-0.280E+01, 0.196E+01]  d Ewald  =-0.4210120E+00 0.987E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.213874  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.815187 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5258: real time    0.5857
    FEWALD:  cpu time    0.0089: real time    0.0105

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4633.03       4584.66

    ORTHCH:  cpu time    0.2551: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.6594: real time   15.9223


--------------------------------------- Iteration   1799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0589
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.8442: real time    3.8445
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9714: real time    3.9942

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3308073E+00  (-0.5079024E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7804251 magnetization 

  free energy =  -0.143188304322E+04  energy without entropy=  -0.143184059730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6264: real time    3.6267
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7614: real time    3.7840

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8640760E-02  (-0.9314470E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7787403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.2544  2.2544  1.9923  1.9923  1.6193  1.6193  1.3198  1.3198  1.2115  1.0483
  1.0483  0.9313  0.9313  0.6879  0.6879  0.7321  0.5879  0.5879  0.6456  0.6456
  0.4827  0.4827  0.2364  0.3959  0.3959  0.4032  0.4032  0.4921  0.4921  0.4988
  0.3108  0.3525  0.3525  0.4499  0.4198  0.4198  0.3676  0.3821  0.3821

  free energy =  -0.143189168398E+04  energy without entropy=  -0.143184925246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4235: real time    3.4239
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5645: real time    3.5851

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3727468E-03  (-0.5345569E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7781565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8178
  2.3257  2.0488  2.0488  1.8621  1.6704  1.5120  1.5120  1.1133  1.1133  0.8853
  0.8139  0.8139  0.7741  0.7233  0.7233  0.6078  0.6078  0.6086  0.5014  0.5014
  0.5200  0.5200  0.3710  0.3710  0.2765  0.2765  0.4473  0.4473  0.3813  0.3813
  0.4016  0.4016  0.3272  0.3548  0.3797

  free energy =  -0.143189205673E+04  energy without entropy=  -0.143184980764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1799(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3027: real time    2.3029
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3711: real time    2.3939

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4020823E-04  (-0.7280913E-04)
 number of electron     896.0000094 magnetization 
 augmentation part      199.7781565 magnetization 

  free energy =  -0.143189209694E+04  energy without entropy=  -0.143184973336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17394.45406-16917.95494-16876.99417    -2.41868  -305.21229  -129.30135
  Hartree  2405.61169  2784.15910  2838.94516   -67.89510  -306.99126  -127.80955
  E(xc)   -3994.15966 -3992.16899 -3992.36627    -0.18432     1.43660     0.73514
  Local    2700.27403  1845.70325  1747.25471    71.79339   611.22074   253.32794
  n-local -2680.23857 -2680.23857 -2680.23857     0.00000     0.00000     0.00000
  augment  1408.91405  1408.91405  1408.91405     0.00000     0.00000     0.00000
  Kinetic 10508.42601 10509.57521 10518.05757    -2.06571    -3.73481     5.39663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.25799   -17.64237   -12.05901    -0.77043    -3.28101     2.34882
  in kB     -15.10078   -12.53240    -8.56622    -0.54728    -2.33069     1.66850
  external pressure =      -12.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      6.53 kB
  Total+kin.     1.895       6.891      10.810      -4.729      -0.307      -0.844


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.89209694 eV

  energy  without entropy=    -1431.84973336  energy(sigma->0) =    -1431.87797574
 
 d Force =-0.3212424E+00[-0.467E+00,-0.176E+00]  d Energy =-0.3217773E+00 0.535E-03
 d Force = 0.6652044E+00[-0.173E+01, 0.306E+01]  d Ewald  = 0.6641588E+00 0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.892097  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.493410 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5239: real time    0.5963
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4633.73       4585.50

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.5940: real time   15.8433


--------------------------------------- Iteration   1800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0588
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7681: real time    3.7684
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8939: real time    3.9170

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3103778E+00  (-0.5162967E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7867179 magnetization 

  free energy =  -0.143158167896E+04  energy without entropy=  -0.143153393380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0658
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6316: real time    3.6319
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7708: real time    3.7929

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8459084E-02  (-0.9212852E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.7856240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  2.3276  2.0915  2.0915  1.7963  1.7855  1.5148  1.5148  1.1090  1.1090  0.9336
  0.9336  0.9195  0.9195  0.6295  0.6295  0.7312  0.7312  0.5999  0.5999  0.4886
  0.4886  0.4197  0.4197  0.2613  0.3219  0.3219  0.2992  0.4234  0.4234  0.4633
  0.4633  0.4543  0.4226  0.4226  0.3392  0.3898  0.3898

  free energy =  -0.143159013804E+04  energy without entropy=  -0.143154260104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0704
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4853: real time    3.4856
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6272: real time    3.6518

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3560108E-03  (-0.5341699E-03)
 number of electron     895.9999870 magnetization 
 augmentation part      199.7845249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8189
  2.3421  2.1189  2.1189  1.8156  1.8156  1.4999  1.4999  1.1778  1.1778  1.0063
  1.0063  0.8866  0.8866  0.5352  0.5352  0.6910  0.6910  0.6924  0.6924  0.6031
  0.6031  0.4659  0.4659  0.4260  0.4260  0.2549  0.3403  0.3403  0.5179  0.4530
  0.4530  0.2989  0.4192  0.4192  0.3372  0.3666  0.3666  0.3730

  free energy =  -0.143159049405E+04  energy without entropy=  -0.143154299874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1800(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2956: real time    2.2958
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3667: real time    2.3856

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1335218E-04  (-0.6652077E-04)
 number of electron     895.9999870 magnetization 
 augmentation part      199.7845249 magnetization 

  free energy =  -0.143159050741E+04  energy without entropy=  -0.143154300532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5623: real time    0.5627
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0626: real time    0.0628
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.44804-16919.96240-16887.70541    -8.91475  -308.34844  -142.00179
  Hartree  2410.34323  2782.20124  2834.68829   -72.86760  -307.19069  -138.28658
  E(xc)   -3994.48940 -3992.23294 -3992.40736    -0.16196     1.49200     0.54885
  Local    2685.58637  1849.93780  1762.60363    83.14521   613.60477   277.45041
  n-local -2680.79533 -2680.79533 -2680.79533     0.00000     0.00000     0.00000
  augment  1408.87577  1408.87577  1408.87577     0.00000     0.00000     0.00000
  Kinetic 10509.39839 10510.61965 10518.72274    -2.11225    -3.31461     5.32323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.16050   -16.98771   -11.64916    -0.91135    -3.75698     3.03412
  in kB     -14.32118   -12.06736    -8.27507    -0.64738    -2.66880     2.15531
  external pressure =      -11.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      7.05 kB
  Total+kin.     2.974       7.266      10.905      -4.896      -0.515      -0.391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.59050741 eV

  energy  without entropy=    -1431.54300532  energy(sigma->0) =    -1431.57467338
 
 d Force =-0.3013578E+00[-0.446E+00,-0.156E+00]  d Energy =-0.3015895E+00 0.232E-03
 d Force = 0.1712942E+01[-0.695E+00, 0.412E+01]  d Ewald  = 0.1711827E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.590507  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.191820 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5342: real time    0.5922
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4635.42       4588.31

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.6122: real time   15.8262


--------------------------------------- Iteration   1801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0757
    SETDIJ:  cpu time    0.0239: real time    0.0242
     EDDAV:  cpu time    3.7433: real time    3.7436
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8679: real time    3.9080

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2890522E+00  (-0.4990655E-02)
 number of electron     895.9999653 magnetization 
 augmentation part      199.7916840 magnetization 

  free energy =  -0.143130144188E+04  energy without entropy=  -0.143124938238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0641
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6152: real time    3.6155
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7525: real time    3.7748

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8101342E-02  (-0.8818503E-02)
 number of electron     895.9999653 magnetization 
 augmentation part      199.7875658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8194
  2.2073  2.1083  2.1083  1.6115  1.6115  1.4719  1.4719  1.3288  1.2227  0.9675
  0.9675  0.9174  0.7858  0.7244  0.7244  0.5463  0.5463  0.5802  0.5802  0.4684
  0.4684  0.4316  0.4316  0.2535  0.3480  0.3480  0.2982  0.3605  0.3605  0.4751
  0.4514  0.4514  0.3591  0.3525  0.3392

  free energy =  -0.143130954322E+04  energy without entropy=  -0.143125758258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0617
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4305: real time    3.4308
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5675: real time    3.5873

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3728362E-03  (-0.5135436E-03)
 number of electron     895.9999653 magnetization 
 augmentation part      199.7885682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.1925  2.1925  2.0560  1.6025  1.6025  1.4690  1.4690  1.2926  1.2926  0.9794
  0.9794  0.9871  0.7555  0.7555  0.7893  0.5616  0.5616  0.6181  0.6181  0.4646
  0.4646  0.2601  0.3792  0.3792  0.3450  0.3450  0.4449  0.4449  0.3015  0.4844
  0.4476  0.4476  0.3477  0.3477  0.3690  0.3862

  free energy =  -0.143130991606E+04  energy without entropy=  -0.143125806613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1801(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2211: real time    2.2214
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2879: real time    2.3105

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3274206E-04  (-0.6325215E-04)
 number of electron     895.9999653 magnetization 
 augmentation part      199.7885682 magnetization 

  free energy =  -0.143130994880E+04  energy without entropy=  -0.143125806839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5658: real time    0.5662
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17370.89051-16923.41489-16899.52794   -16.28619  -311.96151  -155.36489
  Hartree  2415.52456  2778.96835  2829.81243   -78.35565  -307.76474  -148.92965
  E(xc)   -3994.81940 -3992.28878 -3992.46729    -0.13563     1.53117     0.36653
  Local    2668.89563  1856.79198  1779.53189    95.79858   617.01984   302.35716
  n-local -2681.37605 -2681.37605 -2681.37605     0.00000     0.00000     0.00000
  augment  1408.80941  1408.80941  1408.80941     0.00000     0.00000     0.00000
  Kinetic 10510.27273 10511.61150 10519.40115    -2.01633    -2.90601     5.29155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.21511   -16.52996   -11.44787    -0.99522    -4.08125     3.72069
  in kB     -13.64961   -11.74219    -8.13209    -0.70696    -2.89915     2.64302
  external pressure =      -11.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.43 kB
  Total+kin.     3.936       7.491      10.872      -4.982      -0.655       0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.30994880 eV

  energy  without entropy=    -1431.25806839  energy(sigma->0) =    -1431.29265533
 
 d Force =-0.2801952E+00[-0.425E+00,-0.136E+00]  d Energy =-0.2805586E+00 0.363E-03
 d Force = 0.2718545E+01[ 0.300E+00, 0.514E+01]  d Ewald  = 0.2717309E+01 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.309949  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.911261 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5373: real time    0.5946
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4637.39       4591.83

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4358: real time   15.6894


--------------------------------------- Iteration   1802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0627
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7514: real time    3.7518
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8778: real time    3.9038

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2668684E+00  (-0.5804189E-02)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7933463 magnetization 

  free energy =  -0.143104304766E+04  energy without entropy=  -0.143098933771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0621
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6281: real time    3.6284
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7645: real time    3.7847

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8470529E-02  (-0.9207242E-02)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7959602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  2.2262  2.2262  2.0823  1.6349  1.6349  1.4518  1.4518  1.4155  1.4155  1.1335
  0.9221  0.9221  0.7539  0.7539  0.8008  0.5532  0.5532  0.6944  0.6944  0.6677
  0.4357  0.4357  0.3921  0.3921  0.2998  0.2998  0.4731  0.4731  0.2989  0.3289
  0.3289  0.3701  0.3701  0.4507  0.4507  0.4080  0.4080  0.3940

  free energy =  -0.143105151819E+04  energy without entropy=  -0.143099793834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4885: real time    3.4888
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6205: real time    3.6445

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3804412E-03  (-0.5451047E-03)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7942759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.2090  2.2090  2.1344  1.6262  1.6262  1.4754  1.4754  1.4161  1.4161  1.0882
  0.9218  0.9218  0.8163  0.8163  0.8273  0.7476  0.7476  0.5495  0.5495  0.6553
  0.4434  0.4434  0.3872  0.3872  0.3283  0.3283  0.2929  0.2929  0.2762  0.4976
  0.4976  0.3841  0.3841  0.4551  0.4551  0.4257  0.4257  0.3537  0.3400

  free energy =  -0.143105189863E+04  energy without entropy=  -0.143099820484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1802(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2047: real time    2.2050
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2752: real time    2.2958

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2708562E-04  (-0.6314367E-04)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7942759 magnetization 

  free energy =  -0.143105192572E+04  energy without entropy=  -0.143099827295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17356.99595-16928.18887-16912.33059   -24.45903  -316.03689  -169.15172
  Hartree  2422.26599  2774.72412  2823.86707   -83.94013  -308.92118  -159.61650
  E(xc)   -3995.12556 -3992.31524 -3992.52596    -0.10636     1.55716     0.19362
  Local    2649.36878  1866.01023  1798.52864   109.25484   621.67324   327.63544
  n-local -2682.00471 -2682.00471 -2682.00471     0.00000     0.00000     0.00000
  augment  1408.76779  1408.76779  1408.76779     0.00000     0.00000     0.00000
  Kinetic 10511.03179 10512.55734 10520.09878    -1.76103    -2.52555     5.28653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.32335   -16.08082   -11.23046    -1.01171    -4.25321     4.34737
  in kB     -13.01614   -11.42315    -7.97765    -0.71868    -3.02130     3.08819
  external pressure =      -10.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.81 kB
  Total+kin.     4.848       7.701      10.873      -4.979      -0.728       0.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.05192572 eV

  energy  without entropy=    -1430.99827295  energy(sigma->0) =    -1431.03404146
 
 d Force =-0.2575623E+00[-0.401E+00,-0.114E+00]  d Energy =-0.2580231E+00 0.461E-03
 d Force = 0.3683749E+01[ 0.126E+01, 0.611E+01]  d Ewald  = 0.3682382E+01 0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1241


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.051926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.653238 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5294: real time    0.6349
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4637.25       4589.86

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4742: real time   15.7599


--------------------------------------- Iteration   1803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0610
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7916: real time    3.7919
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9195: real time    3.9429

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2431379E+00  (-0.5950066E-02)
 number of electron     895.9999368 magnetization 
 augmentation part      199.8044758 magnetization 

  free energy =  -0.143080876072E+04  energy without entropy=  -0.143075687043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6267: real time    3.6271
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7846

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8942043E-02  (-0.9620050E-02)
 number of electron     895.9999368 magnetization 
 augmentation part      199.8028931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.2230  2.2230  2.0923  1.6285  1.6040  1.6040  1.3593  1.3593  1.1688  1.1688
  0.8604  0.8604  0.7187  0.7187  0.7986  0.4889  0.4889  0.6550  0.6550  0.3836
  0.3836  0.4729  0.4729  0.4004  0.4004  0.2846  0.2846  0.3362  0.3362  0.4761
  0.4761  0.4376  0.4376  0.3721  0.3721  0.3570

  free energy =  -0.143081770276E+04  energy without entropy=  -0.143076602914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0598
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4485: real time    3.4488
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5757: real time    3.6021

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3758410E-03  (-0.5640189E-03)
 number of electron     895.9999368 magnetization 
 augmentation part      199.8024947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2252  2.2252  2.0907  1.6219  1.6062  1.6062  1.3640  1.3640  1.1801  1.1801
  0.9208  0.7930  0.7930  0.7821  0.7821  0.6549  0.6549  0.4883  0.4883  0.6174
  0.3624  0.3624  0.2784  0.2784  0.3329  0.3329  0.3903  0.3903  0.4502  0.4502
  0.4894  0.4709  0.4709  0.3596  0.3739  0.3935  0.3935

  free energy =  -0.143081807860E+04  energy without entropy=  -0.143076637336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1803(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0648
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2298: real time    2.2300
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3010: real time    2.3222

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3922598E-04  (-0.6778544E-04)
 number of electron     895.9999368 magnetization 
 augmentation part      199.8024947 magnetization 

  free energy =  -0.143081811783E+04  energy without entropy=  -0.143076628801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5555: real time    0.5559
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.99445-16934.14694-16925.98267   -33.33382  -320.54554  -183.10740
  Hartree  2429.83825  2769.42226  2816.77401   -89.98335  -310.76341  -170.12482
  E(xc)   -3995.40762 -3992.32259 -3992.59097    -0.08300     1.56794     0.03011
  Local    2627.93136  1877.42802  1819.44194   123.74782   627.67370   352.79752
  n-local -2682.65763 -2682.65763 -2682.65763     0.00000     0.00000     0.00000
  augment  1408.74268  1408.74268  1408.74268     0.00000     0.00000     0.00000
  Kinetic 10511.65743 10513.47746 10520.80591    -1.33112    -2.20955     5.30175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.52146   -15.68821   -11.09822    -0.98346    -4.27686     4.89716
  in kB     -12.44651   -11.14425    -7.88371    -0.69861    -3.03810     3.47874
  external pressure =      -10.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      8.13 kB
  Total+kin.     5.682       7.864      10.835      -4.902      -0.737       0.971


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.81811783 eV

  energy  without entropy=    -1430.76628801  energy(sigma->0) =    -1430.80084122
 
 d Force =-0.2332777E+00[-0.376E+00,-0.902E-01]  d Energy =-0.2338079E+00 0.530E-03
 d Force = 0.4610493E+01[ 0.218E+01, 0.705E+01]  d Ewald  = 0.4608994E+01 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.818118  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.419430 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5275: real time    0.5959
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4636.12       4591.12

    ORTHCH:  cpu time    0.2627: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5064: real time   15.7857


--------------------------------------- Iteration   1804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0612
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7434: real time    3.7438
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8679: real time    3.8932

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2173715E+00  (-0.6397574E-02)
 number of electron     895.9999430 magnetization 
 augmentation part      199.8097766 magnetization 

  free energy =  -0.143060070709E+04  energy without entropy=  -0.143055434359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0733
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6222: real time    3.6226
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7632: real time    3.7900

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9489861E-02  (-0.1010689E-01)
 number of electron     895.9999429 magnetization 
 augmentation part      199.8075298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.2509  2.2509  2.0884  1.6351  1.6351  1.5913  1.3228  1.3228  1.2616  1.2616
  1.1583  0.7478  0.7478  0.7351  0.7351  0.7393  0.7393  0.6951  0.6951  0.4899
  0.4899  0.4608  0.4608  0.3598  0.3598  0.3973  0.3973  0.2546  0.4878  0.4878
  0.3487  0.3487  0.2945  0.4375  0.3793  0.3718  0.3718  0.3848  0.3848

  free energy =  -0.143061019695E+04  energy without entropy=  -0.143056392786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0656
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3587: real time    3.3590
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4985: real time    3.5185

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4185147E-03  (-0.5376628E-03)
 number of electron     895.9999429 magnetization 
 augmentation part      199.8079045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.3055  2.2780  2.2123  1.6167  1.6167  1.4126  1.1663  1.1663  1.0246  0.8039
  0.8039  0.8569  0.8569  0.7694  0.4822  0.4822  0.6291  0.6291  0.5127  0.5127
  0.3676  0.3676  0.4879  0.4879  0.4969  0.2805  0.3086  0.4083  0.4083  0.4368
  0.3668  0.3668  0.3728  0.3728  0.3552

  free energy =  -0.143061061546E+04  energy without entropy=  -0.143056427525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1804(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0599
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2262: real time    2.2264
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2937: real time    2.3148

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3824710E-04  (-0.5926448E-04)
 number of electron     895.9999429 magnetization 
 augmentation part      199.8079045 magnetization 

  free energy =  -0.143061065371E+04  energy without entropy=  -0.143056443741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5545: real time    0.5549
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.13357-16941.13829-16940.35510   -42.79105  -325.44102  -196.96965
  Hartree  2437.74840  2763.80045  2809.04351   -95.99512  -313.14267  -180.40706
  E(xc)   -3995.66200 -3992.32470 -3992.65946    -0.06106     1.56768    -0.12375
  Local    2605.36413  1890.15655  1841.68047   138.69793   634.83857   377.54048
  n-local -2683.36176 -2683.36176 -2683.36176     0.00000     0.00000     0.00000
  augment  1408.72332  1408.72332  1408.72332     0.00000     0.00000     0.00000
  Kinetic 10512.15793 10514.43996 10521.49258    -0.75176    -1.99623     5.34359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.79502   -15.33595   -11.06791    -0.90105    -4.17368     5.38360
  in kB     -11.93048   -10.89402    -7.86218    -0.64007    -2.96481     3.82428
  external pressure =      -10.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      8.40 kB
  Total+kin.     6.444       7.996      10.747      -4.747      -0.699       1.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.61065371 eV

  energy  without entropy=    -1430.56443741  energy(sigma->0) =    -1430.59524828
 
 d Force =-0.2070243E+00[-0.349E+00,-0.648E-01]  d Energy =-0.2074641E+00 0.440E-03
 d Force = 0.5504474E+01[ 0.307E+01, 0.794E+01]  d Ewald  = 0.5502843E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1356


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.610654  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.211966 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5291: real time    0.6214
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4635.42       4590.98

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3580: real time   15.6547


--------------------------------------- Iteration   1805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0628
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7100: real time    3.7104
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8358: real time    3.8646

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1899052E+00  (-0.6627809E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.8156029 magnetization 

  free energy =  -0.143042071028E+04  energy without entropy=  -0.143038300175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0675
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6304: real time    3.6307
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.7928

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1018094E-01  (-0.1081859E-01)
 number of electron     895.9999619 magnetization 
 augmentation part      199.8145115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.3187  2.2306  2.2306  1.5705  1.5705  1.5173  1.1946  1.1946  1.0569  0.9981
  0.9981  0.7939  0.7939  0.7282  0.7282  0.6058  0.6058  0.4970  0.4970  0.6046
  0.6046  0.3401  0.3401  0.4376  0.4376  0.4171  0.4171  0.4833  0.2818  0.4320
  0.4320  0.3545  0.3545  0.3788  0.3788  0.3448  0.3387

  free energy =  -0.143043089122E+04  energy without entropy=  -0.143039341612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4215: real time    3.4218
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5592: real time    3.5779

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4782332E-03  (-0.5897653E-03)
 number of electron     895.9999619 magnetization 
 augmentation part      199.8142548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.3355  2.2304  2.2304  1.6750  1.5080  1.5080  1.1977  1.1977  1.0288  1.0288
  1.0499  0.7837  0.7837  0.8266  0.6834  0.6834  0.5904  0.5904  0.6863  0.4764
  0.4764  0.3372  0.3372  0.4459  0.4459  0.4269  0.4269  0.4385  0.4385  0.4664
  0.4762  0.3028  0.3028  0.3399  0.3399  0.3466  0.3831  0.3728

  free energy =  -0.143043136945E+04  energy without entropy=  -0.143039377992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1805(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0618
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3147: real time    2.3150
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3855: real time    2.4034

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4011768E-04  (-0.6731116E-04)
 number of electron     895.9999619 magnetization 
 augmentation part      199.8142548 magnetization 

  free energy =  -0.143043140957E+04  energy without entropy=  -0.143039384925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5635: real time    0.5670
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.67416-16949.00446-16955.31964   -52.69171  -330.66023  -210.47763
  Hartree  2446.88149  2757.14695  2800.31970  -102.03943  -316.03209  -190.16179
  E(xc)   -3995.88750 -3992.31687 -3992.72846    -0.04230     1.56221    -0.26217
  Local    2580.94286  1904.78736  1865.49732   154.06490   643.10906   401.25437
  n-local -2684.07700 -2684.07700 -2684.07700     0.00000     0.00000     0.00000
  augment  1408.71426  1408.71426  1408.71426     0.00000     0.00000     0.00000
  Kinetic 10512.52591 10515.38962 10522.12318    -0.06183    -1.93670     5.39521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.20563   -14.99162   -11.10211    -0.77037    -3.95775     5.74798
  in kB     -11.51180   -10.64942    -7.88648    -0.54724    -2.81142     4.08313
  external pressure =      -10.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      8.62 kB
  Total+kin.     7.088       8.121      10.635      -4.521      -0.621       1.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.43140957 eV

  energy  without entropy=    -1430.39384925  energy(sigma->0) =    -1430.41888946
 
 d Force =-0.1786914E+00[-0.320E+00,-0.369E-01]  d Energy =-0.1792441E+00 0.553E-03
 d Force = 0.6372646E+01[ 0.393E+01, 0.881E+01]  d Ewald  = 0.6370875E+01 0.177E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.431410  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.032722 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5244: real time    0.5858
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.55 KBytes
  max/ min on nodes  :       4635.56       4590.28

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4776: real time   15.7332


--------------------------------------- Iteration   1806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7628: real time    3.7632
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8880: real time    3.9177

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1595358E+00  (-0.7138592E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8227200 magnetization 

  free energy =  -0.143027183368E+04  energy without entropy=  -0.143024458869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0798
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5850: real time    3.5853
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7277: real time    3.7598

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1027725E-01  (-0.1086510E-01)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8205437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.3948  2.2366  2.1057  1.7893  1.3623  1.2877  1.2877  1.1008  1.1008  0.7920
  0.7920  0.8340  0.7404  0.7404  0.5882  0.5882  0.5251  0.5251  0.6489  0.5085
  0.5085  0.5267  0.3224  0.3224  0.3801  0.3801  0.3174  0.3174  0.4144  0.4144
  0.4199  0.4199  0.3062  0.3340  0.3445

  free energy =  -0.143028211093E+04  energy without entropy=  -0.143025517104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0707: real time    0.1072
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4858: real time    3.4861
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6500: real time    3.6874

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5074148E-03  (-0.6133190E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8205322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.4070  2.2427  2.1074  1.7974  1.3538  1.3538  1.3771  1.0768  1.0768  0.9543
  0.7002  0.7002  0.7308  0.7308  0.6776  0.6576  0.6576  0.4972  0.4972  0.5528
  0.5528  0.3208  0.3208  0.4933  0.4933  0.3746  0.3746  0.3016  0.3257  0.3257
  0.4036  0.4036  0.4271  0.3619  0.3619  0.3741

  free energy =  -0.143028261835E+04  energy without entropy=  -0.143025560517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1806(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1726: real time    0.1914
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3298: real time    2.3301
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5297: real time    2.5492

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4093231E-04  (-0.7106807E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8205322 magnetization 

  free energy =  -0.143028265928E+04  energy without entropy=  -0.143025569724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5577: real time    0.5581
    STRESS:  cpu time    0.2022: real time    0.2021
    FORCOR:  cpu time    0.0640: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.88562-16957.58190-16970.75297   -62.88380  -336.12486  -223.38017
  Hartree  2456.40368  2749.95188  2790.61755  -108.38225  -319.42173  -199.22562
  E(xc)   -3996.07738 -3992.30264 -3992.79868    -0.03161     1.54829    -0.38733
  Local    2555.76246  1920.64936  1890.72139   169.98486   652.35821   423.52453
  n-local -2684.84000 -2684.84000 -2684.84000     0.00000     0.00000     0.00000
  augment  1408.70908  1408.70908  1408.70908     0.00000     0.00000     0.00000
  Kinetic 10512.78843 10516.36176 10522.72742     0.71557    -2.03823     5.47740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.77084   -14.68393   -11.24768    -0.59723    -3.67833     6.00881
  in kB     -11.20294   -10.43085    -7.98988    -0.42425    -2.61293     4.26840
  external pressure =       -9.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      8.76 kB
  Total+kin.     7.601       8.223      10.466      -4.230      -0.535       2.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.28265928 eV

  energy  without entropy=    -1430.25569724  energy(sigma->0) =    -1430.27367193
 
 d Force =-0.1482587E+00[-0.289E+00,-0.704E-02]  d Energy =-0.1487503E+00 0.492E-03
 d Force = 0.7224337E+01[ 0.479E+01, 0.966E+01]  d Ewald  = 0.7222402E+01 0.193E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1411


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.282659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.883972 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5390: real time    0.6167
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4637.25       4587.05

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7466: real time   16.0584


--------------------------------------- Iteration   1807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0616
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7932: real time    3.7936
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9190: real time    3.9458

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1283174E+00  (-0.8971258E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8280153 magnetization 

  free energy =  -0.143015430091E+04  energy without entropy=  -0.143013839794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0713
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5860: real time    3.5863
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7196: real time    3.7525

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1181520E-01  (-0.1238550E-01)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8256322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.4175  2.1689  2.0590  1.8655  1.3684  1.3603  1.3603  1.1706  1.1706  0.9716
  0.7602  0.7602  0.8486  0.8486  0.7059  0.7059  0.5690  0.5690  0.4763  0.4763
  0.5775  0.5775  0.3353  0.3353  0.3629  0.3629  0.5105  0.2754  0.3104  0.3104
  0.4300  0.4300  0.4168  0.4168  0.3600  0.3600  0.3547  0.4037

  free energy =  -0.143016611611E+04  energy without entropy=  -0.143014997239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4575: real time    3.4578
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5864: real time    3.6119

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5972483E-03  (-0.6954481E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8262169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.4154  2.1863  2.0487  1.8417  1.3938  1.3628  1.3628  1.2384  1.2384  0.8357
  0.8357  0.9560  0.8681  0.8681  0.7009  0.7009  0.5625  0.5625  0.4751  0.4751
  0.5761  0.5761  0.3426  0.3426  0.3667  0.3667  0.2875  0.2875  0.2704  0.4222
  0.4222  0.4556  0.4556  0.4257  0.4257  0.3661  0.3661  0.3663  0.4049

  free energy =  -0.143016671336E+04  energy without entropy=  -0.143015078097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1807(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0624
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3968: real time    2.3971
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4669: real time    2.4873

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.6405314E-04  (-0.7910151E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8262169 magnetization 

  free energy =  -0.143016677742E+04  energy without entropy=  -0.143015070146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5602: real time    0.5606
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.04042-16966.70541-16986.53847   -73.20736  -341.74370  -235.44322
  Hartree  2466.27502  2742.33554  2780.38641  -114.41504  -323.21469  -207.60282
  E(xc)   -3996.22634 -3992.28619 -3992.86713    -0.02693     1.52715    -0.49902
  Local    2530.15204  1937.48392  1916.81759   185.70675   662.39677   444.09335
  n-local -2685.64468 -2685.64468 -2685.64468     0.00000     0.00000     0.00000
  augment  1408.70994  1408.70994  1408.70994     0.00000     0.00000     0.00000
  Kinetic 10512.95467 10517.35249 10523.27983     1.52806    -2.30513     5.58048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.45124   -14.38587   -11.48798    -0.41452    -3.33960     6.12877
  in kB     -10.97592   -10.21912    -8.16058    -0.29446    -2.37231     4.35362
  external pressure =       -9.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.86 kB
  Total+kin.     8.008       8.323      10.250      -3.904      -0.440       2.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.16677742 eV

  energy  without entropy=    -1430.15070146  energy(sigma->0) =    -1430.16141877
 
 d Force =-0.1154613E+00[-0.256E+00, 0.252E-01]  d Energy =-0.1158819E+00 0.421E-03
 d Force = 0.8066293E+01[ 0.563E+01, 0.105E+02]  d Ewald  = 0.8064221E+01 0.207E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0764: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.166777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.768090 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5574: real time    4.1255
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4638.09       4586.77

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6613: real time   19.4338


--------------------------------------- Iteration   1808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7654: real time    3.7659
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8947: real time    3.9195

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9131980E-01  (-0.7604205E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8333495 magnetization 

  free energy =  -0.143007539357E+04  energy without entropy=  -0.143006884546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0626
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5631: real time    3.5635
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0067: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6974: real time    3.7258

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1091954E-01  (-0.1154057E-01)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8317612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.3732  2.1773  1.9671  1.8996  1.3710  1.3710  1.3177  1.1432  1.1432  1.0494
  0.8952  0.8952  0.7022  0.7022  0.5499  0.5499  0.4653  0.4653  0.5855  0.5855
  0.2543  0.2543  0.5498  0.4993  0.4993  0.3949  0.3949  0.3134  0.3134  0.4251
  0.3810  0.3810  0.3906  0.3906  0.3492  0.3492

  free energy =  -0.143008631311E+04  energy without entropy=  -0.143007971661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0940
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4121: real time    3.4126
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5608: real time    3.5984

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5293550E-03  (-0.6414502E-03)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8313950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.3711  2.1703  1.9875  1.7616  1.4261  1.4261  1.2176  1.2176  1.1630  1.1630
  1.0413  1.0413  0.6412  0.6412  0.7202  0.7202  0.4816  0.4816  0.2478  0.2478
  0.5729  0.5729  0.5113  0.5113  0.4444  0.4444  0.3991  0.3991  0.3177  0.3177
  0.4321  0.3807  0.3807  0.3877  0.3877  0.3507  0.3507

  free energy =  -0.143008684246E+04  energy without entropy=  -0.143008082600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1808(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0613
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3843: real time    2.3845
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4474: real time    2.4733

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5461059E-04  (-0.7986718E-04)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8313950 magnetization 

  free energy =  -0.143008689708E+04  energy without entropy=  -0.143008068660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5606: real time    0.5610
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.40795-16976.21427-17002.56409   -83.49716  -347.41673  -246.45801
  Hartree  2475.95991  2734.52783  2769.59506  -120.48923  -327.22086  -215.09336
  E(xc)   -3996.33014 -3992.26944 -3992.93044    -0.02995     1.49985    -0.59348
  Local    2504.85808  1954.84262  1943.67440   201.44298   672.92816   462.55169
  n-local -2686.42721 -2686.42721 -2686.42721     0.00000     0.00000     0.00000
  augment  1408.72031  1408.72031  1408.72031     0.00000     0.00000     0.00000
  Kinetic 10513.02720 10518.32232 10523.72621     2.35044    -2.73956     5.69635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.23128   -14.12932   -11.83723    -0.22292    -2.94913     6.10318
  in kB     -10.81966   -10.03688    -8.40868    -0.15836    -2.09494     4.33545
  external pressure =       -9.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.90 kB
  Total+kin.     8.318       8.401       9.976      -3.548      -0.337       2.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.08689708 eV

  energy  without entropy=    -1430.08068660  energy(sigma->0) =    -1430.08482692
 
 d Force =-0.7969805E-01[-0.219E+00, 0.599E-01]  d Energy =-0.7988034E-01 0.182E-03
 d Force = 0.8903841E+01[ 0.648E+01, 0.113E+02]  d Ewald  = 0.8901693E+01 0.215E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0760: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.086897  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.688210 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5258: real time    0.5977
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4639.36       4586.48

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5366: real time   15.7901


--------------------------------------- Iteration   1809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7389: real time    3.7393
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8648: real time    3.8975

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5011659E-01  (-0.5045549E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.8387771 magnetization 

  free energy =  -0.143003672587E+04  energy without entropy=  -0.143003802116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1507
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6461: real time    3.6465
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8877

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8674262E-02  (-0.9271190E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.8365744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.3508  2.1894  1.9846  1.6951  1.4894  1.4894  1.2002  1.2002  1.2271  1.2271
  1.1611  1.1611  0.7327  0.7327  0.7950  0.4817  0.4817  0.6649  0.6649  0.6571
  0.4788  0.4788  0.2466  0.2466  0.4989  0.4989  0.3820  0.3820  0.3139  0.3139
  0.4254  0.4254  0.3857  0.3857  0.4037  0.4037  0.3191  0.3533  0.3533

  free energy =  -0.143004540013E+04  energy without entropy=  -0.143004676941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0618
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3604: real time    3.3608
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4983: real time    3.5172

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4241727E-03  (-0.5202474E-03)
 number of electron     896.0000265 magnetization 
 augmentation part      199.8365595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.0381  1.9620  1.7053  1.7053  1.6246  1.4552  1.4552  1.1549  1.1549  1.0314
  0.7919  0.7919  0.6805  0.6526  0.6526  0.5866  0.5866  0.1579  0.4421  0.4421
  0.2446  0.4296  0.4296  0.3084  0.3084  0.4329  0.4329  0.4542  0.4542  0.3926
  0.3926  0.3783  0.3783  0.4124  0.4086

  free energy =  -0.143004582430E+04  energy without entropy=  -0.143004713050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1809(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2303: real time    2.2305
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2938: real time    2.3200

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4732248E-04  (-0.6377542E-04)
 number of electron     896.0000265 magnetization 
 augmentation part      199.8365595 magnetization 

  free energy =  -0.143004587163E+04  energy without entropy=  -0.143004726731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5603: real time    0.5607
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0642: real time    0.0645
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.24809-16985.95182-17018.72475   -93.58989  -353.03666  -256.24902
  Hartree  2486.05365  2726.63248  2758.05336  -126.56084  -331.39425  -221.47155
  E(xc)   -3996.38369 -3992.24508 -3992.98685    -0.04257     1.46616    -0.66408
  Local    2479.54376  1972.56696  1971.42544   217.01985   683.72174   478.49099
  n-local -2687.21677 -2687.21677 -2687.21677     0.00000     0.00000     0.00000
  augment  1408.74146  1408.74146  1408.74146     0.00000     0.00000     0.00000
  Kinetic 10513.00749 10519.21826 10524.08441     3.13539    -3.32802     5.81706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.13368   -13.88598   -12.25519    -0.03806    -2.57104     5.92340
  in kB     -10.75033    -9.86402    -8.70557    -0.02704    -1.82636     4.20774
  external pressure =       -9.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.89 kB
  Total+kin.     8.513       8.481       9.674      -3.181      -0.265       2.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.04587163 eV

  energy  without entropy=    -1430.04726731  energy(sigma->0) =    -1430.04633686
 
 d Force =-0.4090007E-01[-0.180E+00, 0.980E-01]  d Energy =-0.4102545E-01 0.125E-03
 d Force = 0.9740814E+01[ 0.733E+01, 0.122E+02]  d Ewald  = 0.9738598E+01 0.222E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.045872  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.647184 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5299: real time    0.5856
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4638.66       4582.27

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4130: real time   15.6860


--------------------------------------- Iteration   1810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0741
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7587: real time    3.7603
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8849: real time    3.9256

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9042687E-02  (-0.5537196E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.8435896 magnetization 

  free energy =  -0.143003678162E+04  energy without entropy=  -0.143004243022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0853
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6621: real time    3.6624
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8158: real time    3.8418

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9527506E-02  (-0.1016133E-01)
 number of electron     896.0000263 magnetization 
 augmentation part      199.8399211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0520  1.9767  1.7511  1.7511  1.6347  1.4809  1.4809  1.2222  1.2222  1.1326
  0.9160  0.7093  0.7093  0.7184  0.7184  0.1591  0.4834  0.4834  0.6387  0.6055
  0.6055  0.4117  0.4117  0.2486  0.4161  0.4161  0.4373  0.4373  0.3197  0.3197
  0.3409  0.4336  0.4336  0.4139  0.4139  0.4055  0.3670

  free energy =  -0.143004630912E+04  energy without entropy=  -0.143005203476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5475: real time    3.5478
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6752: real time    3.7031

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4508343E-03  (-0.6089298E-03)
 number of electron     896.0000263 magnetization 
 augmentation part      199.8398951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.0197  2.0197  1.7585  1.7585  1.5989  1.4912  1.4912  1.2105  1.2105  1.2218
  0.8687  0.8687  0.8489  0.7630  0.7630  0.6780  0.5387  0.5387  0.1863  0.4369
  0.4369  0.2467  0.3982  0.3982  0.4622  0.4622  0.4128  0.4128  0.4748  0.4573
  0.4573  0.3440  0.3440  0.3766  0.3766  0.4133  0.3382  0.3614

  free energy =  -0.143004675996E+04  energy without entropy=  -0.143005247295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1810(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0319: real time    0.0653
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2705: real time    2.2708
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3290: real time    2.3633

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4729225E-04  (-0.7470025E-04)
 number of electron     896.0000263 magnetization 
 augmentation part      199.8398951 magnetization 

  free energy =  -0.143004680725E+04  energy without entropy=  -0.143005238954E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0086: real time    0.0086
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.80344-16995.77158-17034.92468  -103.32799  -358.49538  -264.67800
  Hartree  2495.94962  2718.28731  2745.83661  -132.35812  -335.58437  -226.64249
  E(xc)   -3996.39568 -3992.21846 -3993.03726    -0.06549     1.42618    -0.71142
  Local    2454.91538  1990.75588  1999.80002   232.01056   694.52836   491.70908
  n-local -2687.97580 -2687.97580 -2687.97580     0.00000     0.00000     0.00000
  augment  1408.75160  1408.75160  1408.75160     0.00000     0.00000     0.00000
  Kinetic 10512.92996 10519.98985 10524.30924     3.86925    -4.04728     5.94663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.25984   -13.81268   -12.87175     0.12821    -2.17249     5.62380
  in kB     -10.83995    -9.81195    -9.14355     0.09107    -1.54325     3.99491
  external pressure =       -9.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      8.74 kB
  Total+kin.     8.519       8.453       9.249      -2.819      -0.197       2.634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.04680725 eV

  energy  without entropy=    -1430.05238954  energy(sigma->0) =    -1430.04866801
 
 d Force = 0.8927084E-03[-0.137E+00, 0.139E+00]  d Energy = 0.9356224E-03-0.429E-04
 d Force = 0.1057706E+02[ 0.817E+01, 0.130E+02]  d Ewald  = 0.1057487E+02 0.219E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0951


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.046807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.648120 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5262: real time    0.5851
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36843.19 KBytes
  max/ min on nodes  :       4637.53       4580.02

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.6436: real time   15.8946


--------------------------------------- Iteration   1811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0780
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7787: real time    3.7815
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9053: real time    3.9499

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3604537E-01  (-0.5990210E-02)
 number of electron     896.0000228 magnetization 
 augmentation part      199.8438676 magnetization 

  free energy =  -0.143008280533E+04  energy without entropy=  -0.143008897346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0601
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6185: real time    3.6188
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7548: real time    3.7737

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9361343E-02  (-0.1006221E-01)
 number of electron     896.0000228 magnetization 
 augmentation part      199.8400044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  1.8954  1.8954  1.7054  1.7054  1.5051  1.5051  1.4628  1.2007  1.2007  0.9117
  0.8420  0.7461  0.7461  0.7028  0.7028  0.5231  0.5231  0.3970  0.3970  0.2520
  0.2520  0.3962  0.3962  0.4488  0.4488  0.3120  0.3120  0.3708  0.3708  0.3360
  0.4622  0.4622  0.4644  0.4279  0.3860

  free energy =  -0.143009216668E+04  energy without entropy=  -0.143009852953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0806
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.5907: real time    3.5924
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7259: real time    3.7656

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4719468E-03  (-0.6465975E-03)
 number of electron     896.0000228 magnetization 
 augmentation part      199.8420385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  1.9266  1.9266  1.6819  1.6819  1.5425  1.5425  1.5222  1.2232  1.2232  0.8797
  0.8797  0.7026  0.7026  0.7085  0.7085  0.5204  0.5204  0.5270  0.5270  0.3846
  0.3846  0.2659  0.2659  0.5153  0.3867  0.3867  0.4767  0.2752  0.3901  0.3901
  0.4141  0.4141  0.3840  0.3840  0.3125  0.3125

  free energy =  -0.143009263862E+04  energy without entropy=  -0.143009887442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1811(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0604
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3552: real time    2.3555
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4263: real time    2.4443

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2724768E-04  (-0.8308985E-04)
 number of electron     896.0000228 magnetization 
 augmentation part      199.8420385 magnetization 

  free energy =  -0.143009266587E+04  energy without entropy=  -0.143009899299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5684: real time    0.5688
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.29004-17005.53994-17051.07864  -112.56245  -363.68743  -271.64974
  Hartree  2505.94334  2710.19918  2732.83908  -138.10832  -339.79950  -230.91955
  E(xc)   -3996.35505 -3992.18931 -3993.07475    -0.10299     1.38176    -0.73997
  Local    2430.93117  2008.63174  2028.89054   246.51160   705.20435   502.39069
  n-local -2688.64418 -2688.64418 -2688.64418     0.00000     0.00000     0.00000
  augment  1408.75927  1408.75927  1408.75927     0.00000     0.00000     0.00000
  Kinetic 10512.75456 10520.60041 10524.40993     4.54340    -4.86803     6.08522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.53241   -13.81431   -13.53023     0.28124    -1.76885     5.16666
  in kB     -11.03357    -9.81311    -9.61131     0.19978    -1.25651     3.67018
  external pressure =      -10.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.53 kB
  Total+kin.     8.389       8.386       8.814      -2.463      -0.135       2.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.09266587 eV

  energy  without entropy=    -1430.09899299  energy(sigma->0) =    -1430.09477491
 
 d Force = 0.4595301E-01[-0.905E-01, 0.182E+00]  d Energy = 0.4585862E-01 0.944E-04
 d Force = 0.1141118E+02[ 0.902E+01, 0.138E+02]  d Ewald  = 0.1140906E+02 0.212E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.092666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.693978 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5283: real time    0.5854
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4642.03       4577.77

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7786: real time   16.0946


--------------------------------------- Iteration   1812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8113: real time    3.8116
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9364: real time    3.9633

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.8364870E-01  (-0.5910020E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8449240 magnetization 

  free energy =  -0.143017628732E+04  energy without entropy=  -0.143017966520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0646
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6091: real time    3.6094
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7469: real time    3.7683

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9191079E-02  (-0.9864297E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8429888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.1249  1.9089  1.6799  1.6799  1.5577  1.5577  1.5452  1.2912  1.2912  0.8950
  0.8950  0.8041  0.7556  0.7556  0.6970  0.6970  0.5296  0.5296  0.2584  0.2584
  0.3846  0.3846  0.4724  0.4724  0.5380  0.4213  0.4213  0.3617  0.3617  0.2956
  0.2992  0.4922  0.3591  0.3591  0.4588  0.4374  0.3703  0.3934

  free energy =  -0.143018547840E+04  energy without entropy=  -0.143018859859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4428: real time    3.4431
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5799: real time    3.5998

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4260842E-03  (-0.5859666E-03)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8422745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.1244  1.9435  1.6799  1.6799  1.6084  1.5449  1.5449  1.2902  1.2902  0.9161
  0.9161  0.8089  0.8089  0.7775  0.7144  0.7144  0.5220  0.5220  0.5926  0.5235
  0.5235  0.2320  0.2320  0.3460  0.3460  0.4962  0.4118  0.4118  0.4090  0.4090
  0.3145  0.3145  0.3519  0.3519  0.3973  0.3973  0.3901  0.3901  0.3775

  free energy =  -0.143018590448E+04  energy without entropy=  -0.143018915361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1812(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0610
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3002: real time    2.3005
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3706: real time    2.3887

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4288439E-04  (-0.6862716E-04)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8422745 magnetization 

  free energy =  -0.143018594737E+04  energy without entropy=  -0.143018911497E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5626: real time    0.5630
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.88859-17015.13844-17067.11338  -121.15607  -368.51490  -277.11282
  Hartree  2515.21418  2702.08260  2719.99844  -143.40900  -343.71746  -233.92142
  E(xc)   -3996.26543 -3992.15045 -3993.09835    -0.15118     1.33211    -0.74553
  Local    2408.56039  2026.35476  2057.64845   259.96274   715.27841   510.13958
  n-local -2689.20257 -2689.20257 -2689.20257     0.00000     0.00000     0.00000
  augment  1408.76039  1408.76039  1408.76039     0.00000     0.00000     0.00000
  Kinetic 10512.52861 10520.99678 10524.33282     5.11606    -5.75636     6.22865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.92450   -13.92840   -14.30568     0.36255    -1.37820     4.58845
  in kB     -11.31210    -9.89416   -10.16215     0.25754    -0.97901     3.25944
  external pressure =      -10.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.24 kB
  Total+kin.     8.143       8.256       8.313      -2.162      -0.086       2.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.18594737 eV

  energy  without entropy=    -1430.18911497  energy(sigma->0) =    -1430.18700324
 
 d Force = 0.9357956E-01[-0.419E-01, 0.229E+00]  d Energy = 0.9328150E-01 0.298E-03
 d Force = 0.1223350E+02[ 0.985E+01, 0.146E+02]  d Ewald  = 0.1223155E+02 0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.185947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.787260 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5285: real time    0.5872
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4640.06       4576.08

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5693: real time   15.8014


--------------------------------------- Iteration   1813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0602
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7689: real time    3.7693
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8937: real time    3.9179

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1312041E+00  (-0.5909418E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8440504 magnetization 

  free energy =  -0.143031710854E+04  energy without entropy=  -0.143031407036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6493: real time    3.6496
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8055

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1029718E-01  (-0.1096451E-01)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8404675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7552
  1.9729  1.9729  1.6814  1.6814  1.6962  1.3271  1.3271  1.2784  0.9429  0.9429
  0.9050  0.9050  0.6179  0.6179  0.6945  0.6945  0.6676  0.5606  0.2450  0.2450
  0.4298  0.4298  0.4742  0.4742  0.3293  0.3293  0.3910  0.3910  0.4379  0.4379
  0.2895  0.3180  0.3180  0.3553  0.4083  0.3965

  free energy =  -0.143032740571E+04  energy without entropy=  -0.143032484816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5255: real time    3.5258
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6623: real time    3.6809

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5169220E-03  (-0.6596451E-03)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8417030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  1.9981  1.9981  1.7524  1.6786  1.6786  1.3286  1.3286  1.2852  0.8806  0.8806
  0.9005  0.9005  0.7665  0.7665  0.6127  0.6127  0.6791  0.5807  0.5807  0.2581
  0.2581  0.4116  0.4116  0.4892  0.4570  0.4570  0.3044  0.3044  0.3750  0.3750
  0.2892  0.4315  0.3148  0.3390  0.3390  0.3952  0.3952

  free energy =  -0.143032792264E+04  energy without entropy=  -0.143032515193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1813(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0622
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3254: real time    2.3257
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3875: real time    2.4156

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3646143E-04  (-0.7753078E-04)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8417030 magnetization 

  free energy =  -0.143032795910E+04  energy without entropy=  -0.143032541662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5560: real time    0.5564
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17187.74154-17024.46469-17082.96147  -128.98546  -372.88949  -281.06050
  Hartree  2524.22038  2694.10969  2706.20510  -148.35050  -347.48562  -235.79660
  E(xc)   -3996.12669 -3992.09653 -3993.10299    -0.20869     1.27847    -0.72648
  Local    2387.42147  2043.59560  2087.06957   272.39067   724.77066   515.12185
  n-local -2689.63925 -2689.63925 -2689.63925     0.00000     0.00000     0.00000
  augment  1408.76559  1408.76559  1408.76559     0.00000     0.00000     0.00000
  Kinetic 10512.25314 10521.14348 10524.10831     5.58809    -6.68305     6.39066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.47838   -14.21759   -15.18661     0.43411    -1.00903     3.92892
  in kB     -11.70555   -10.09958   -10.78794     0.30837    -0.71677     2.79094
  external pressure =      -10.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.84 kB
  Total+kin.     7.749       8.019       7.754      -1.879      -0.050       2.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.32795910 eV

  energy  without entropy=    -1430.32541662  energy(sigma->0) =    -1430.32711161
 
 d Force = 0.1423497E+00[ 0.749E-02, 0.277E+00]  d Energy = 0.1420117E+00 0.338E-03
 d Force = 0.1302910E+02[ 0.107E+02, 0.154E+02]  d Ewald  = 0.1302737E+02 0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.327959  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.929272 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5298: real time    0.5890
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4636.27       4576.64

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.6503: real time   15.8782


--------------------------------------- Iteration   1814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0801
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7898: real time    3.7902
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9163: real time    3.9601

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1799630E+00  (-0.6372118E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8417588 magnetization 

  free energy =  -0.143050788564E+04  energy without entropy=  -0.143049768640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6552: real time    3.6555
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8125

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1023023E-01  (-0.1087910E-01)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8360868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  2.0614  2.0614  1.7724  1.6559  1.6559  1.4029  1.4029  1.2967  0.9445  0.9445
  0.8957  0.8957  0.8010  0.8010  0.6145  0.6145  0.7313  0.6757  0.6757  0.4680
  0.4680  0.2393  0.2393  0.3305  0.3305  0.4866  0.4866  0.4417  0.4417  0.3430
  0.3430  0.4264  0.4181  0.4181  0.2908  0.3967  0.3149  0.3324  0.3501

  free energy =  -0.143051811587E+04  energy without entropy=  -0.143050810110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0618
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3987: real time    3.3990
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5365: real time    3.5560

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5076304E-03  (-0.6136038E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8381491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  1.9447  1.9447  1.6027  1.3953  1.3953  1.3072  1.3072  1.0269  1.0269  0.9494
  0.9494  0.7962  0.7962  0.6815  0.6815  0.7462  0.5896  0.5896  0.2518  0.2518
  0.3342  0.3342  0.4421  0.4421  0.4839  0.4839  0.3075  0.3075  0.3958  0.3958
  0.3411  0.3682  0.3682  0.4047  0.3938

  free energy =  -0.143051862350E+04  energy without entropy=  -0.143050848739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1814(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4512: real time    2.4515
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5219: real time    2.5406

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5168419E-04  (-0.8519299E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8381491 magnetization 

  free energy =  -0.143051867518E+04  energy without entropy=  -0.143050848832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2013: real time    0.2014
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.94582-17033.43400-17098.56787  -135.94321  -376.73801  -283.52606
  Hartree  2532.34649  2686.44738  2691.79121  -152.99027  -350.61265  -236.55467
  E(xc)   -3995.93835 -3992.02710 -3993.08039    -0.27537     1.22539    -0.68467
  Local    2368.25181  2060.10061  2116.75679   283.74819   733.09307   517.40194
  n-local -2689.93979 -2689.93979 -2689.93979     0.00000     0.00000     0.00000
  augment  1408.78289  1408.78289  1408.78289     0.00000     0.00000     0.00000
  Kinetic 10511.92761 10521.03547 10523.68661     5.96390    -7.63007     6.58001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.14666   -14.66602   -16.20204     0.50322    -0.66228     3.21655
  in kB     -12.18027   -10.41813   -11.50925     0.35747    -0.47045     2.28491
  external pressure =      -11.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.35 kB
  Total+kin.     7.241       7.687       7.113      -1.612      -0.022       2.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.51867518 eV

  energy  without entropy=    -1430.50848832  energy(sigma->0) =    -1430.51527956
 
 d Force = 0.1911495E+00[ 0.569E-01, 0.325E+00]  d Energy = 0.1907161E+00 0.433E-03
 d Force = 0.1378155E+02[ 0.114E+02, 0.162E+02]  d Ewald  = 0.1378012E+02 0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.518675  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.119988 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5351: real time    0.6048
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36837.28 KBytes
  max/ min on nodes  :       4636.41       4568.34

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7248: real time   15.9772


--------------------------------------- Iteration   1815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0636
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8356: real time    3.8360
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9617: real time    3.9894

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2268675E+00  (-0.7763853E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.8349906 magnetization 

  free energy =  -0.143074549103E+04  energy without entropy=  -0.143072721361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6084: real time    3.6087
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7384: real time    3.7674

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1081137E-01  (-0.1146577E-01)
 number of electron     895.9999983 magnetization 
 augmentation part      199.8340040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  1.9551  1.9551  1.5681  1.5681  1.3447  1.3236  1.3236  1.0049  1.0049  1.0101
  1.0101  1.0178  1.0178  0.6708  0.6708  0.5772  0.5772  0.6892  0.6060  0.2609
  0.2609  0.3222  0.3222  0.4670  0.4670  0.4982  0.3959  0.3959  0.3214  0.3214
  0.4523  0.3983  0.3983  0.3436  0.3524  0.3966  0.3966

  free energy =  -0.143075630239E+04  energy without entropy=  -0.143073798200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5012: real time    3.5016
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6385: real time    3.6576

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5266759E-03  (-0.6640869E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.8334408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  1.9725  1.9725  1.5951  1.5951  1.3540  1.2981  1.2981  1.0115  1.0115  1.0323
  1.0323  1.0110  1.0110  0.6917  0.6917  0.5811  0.5811  0.6518  0.6518  0.4861
  0.4861  0.2720  0.2720  0.3397  0.3397  0.4371  0.4371  0.4838  0.4838  0.4332
  0.4332  0.3228  0.3228  0.3525  0.3525  0.3952  0.3755  0.3755

  free energy =  -0.143075682907E+04  energy without entropy=  -0.143073860327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1815(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0617
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4022: real time    2.4024
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4737: real time    2.4918

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4224305E-04  (-0.7919812E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.8334408 magnetization 

  free energy =  -0.143075687131E+04  energy without entropy=  -0.143073864074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17167.55272-17041.97869-17113.88727  -141.94010  -380.00177  -284.58170
  Hartree  2540.45769  2678.99745  2677.41767  -157.02006  -353.33066  -236.53103
  E(xc)   -3995.69830 -3991.92805 -3993.02185    -0.34525     1.16865    -0.62039
  Local    2350.29852  2076.00614  2146.11388   293.64475   740.33642   517.42371
  n-local -2690.05135 -2690.05135 -2690.05135     0.00000     0.00000     0.00000
  augment  1408.84857  1408.84857  1408.84857     0.00000     0.00000     0.00000
  Kinetic 10511.50855 10520.59893 10523.06896     6.20732    -8.53095     6.76686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.82052   -15.13847   -17.14287     0.54665    -0.35831     2.45745
  in kB     -12.65895   -10.75374   -12.17758     0.38832    -0.25453     1.74567
  external pressure =      -11.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.86 kB
  Total+kin.     6.700       7.354       6.540      -1.383      -0.009       1.950


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.75687131 eV

  energy  without entropy=    -1430.73864074  energy(sigma->0) =    -1430.75079445
 
 d Force = 0.2387202E+00[ 0.104E+00, 0.373E+00]  d Energy = 0.2381961E+00 0.524E-03
 d Force = 0.1447249E+02[ 0.121E+02, 0.168E+02]  d Ewald  = 0.1447139E+02 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.756871  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.358184 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5344: real time    0.6062
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36829.41 KBytes
  max/ min on nodes  :       4635.14       4563.28

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.7757: real time   16.0085


--------------------------------------- Iteration   1816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0594
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8142: real time    3.8152
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9407: real time    3.9642

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2720395E+00  (-0.7445745E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8337220 magnetization 

  free energy =  -0.143102886858E+04  energy without entropy=  -0.143100223394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0596
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6264: real time    3.6267
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7562: real time    3.7820

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1076611E-01  (-0.1141960E-01)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8289337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  1.9899  1.9899  1.6365  1.6365  1.2933  1.2933  1.1657  1.1657  0.9971  0.9971
  0.9717  0.9717  0.7525  0.7525  0.4923  0.4923  0.5954  0.5954  0.5734  0.5734
  0.2935  0.2935  0.3847  0.3847  0.4241  0.4241  0.4755  0.2920  0.3225  0.4305
  0.3995  0.3995  0.3640  0.3640  0.3798

  free energy =  -0.143103963469E+04  energy without entropy=  -0.143101309857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5700: real time    3.5704
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7067: real time    3.7248

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5377835E-03  (-0.6639606E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8296544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  1.9487  1.9487  1.7311  1.7311  1.2004  1.2004  1.2684  1.2684  0.9498  0.9498
  0.9971  0.9971  0.7668  0.7668  0.6537  0.6537  0.4872  0.4872  0.4185  0.4185
  0.2874  0.2874  0.5519  0.5519  0.5183  0.2858  0.4582  0.4582  0.3473  0.3473
  0.3919  0.3919  0.4199  0.3490  0.3490  0.3432

  free energy =  -0.143104017247E+04  energy without entropy=  -0.143101368251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1816(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0614
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3371: real time    2.3374
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3993: real time    2.4265

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4739332E-04  (-0.7925686E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8296544 magnetization 

  free energy =  -0.143104021987E+04  energy without entropy=  -0.143101381372E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2042: real time    0.2043
    FORCOR:  cpu time    0.0651: real time    0.0655
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.56539-17050.04899-17128.88094  -146.90737  -382.63849  -284.33223
  Hartree  2547.82200  2671.66313  2662.69100  -160.72908  -355.26244  -235.39324
  E(xc)   -3995.41120 -3991.80341 -3992.92522    -0.41800     1.11102    -0.54161
  Local    2334.22637  2091.25800  2175.37434   302.34855   746.06013   514.95078
  n-local -2689.95463 -2689.95463 -2689.95463     0.00000     0.00000     0.00000
  augment  1408.95223  1408.95223  1408.95223     0.00000     0.00000     0.00000
  Kinetic 10511.03490 10519.89870 10522.26712     6.32356    -9.38030     6.98399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.52720   -15.66645   -18.10759     0.61767    -0.11009     1.66770
  in kB     -13.16095   -11.12879   -12.86287     0.43877    -0.07820     1.18466
  external pressure =      -12.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.35 kB
  Total+kin.     6.108       6.996       5.959      -1.156      -0.016       1.716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.04021987 eV

  energy  without entropy=    -1431.01381372  energy(sigma->0) =    -1431.03141782
 
 d Force = 0.2838805E+00[ 0.150E+00, 0.418E+00]  d Energy = 0.2833486E+00 0.532E-03
 d Force = 0.1507755E+02[ 0.127E+02, 0.175E+02]  d Ewald  = 0.1507684E+02 0.711E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.040220  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.641532 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5409: real time    0.6119
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36825.33 KBytes
  max/ min on nodes  :       4632.33       4560.19

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7606: real time   15.9998


--------------------------------------- Iteration   1817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0622
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7873: real time    3.7876
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9133: real time    3.9403

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3144661E+00  (-0.7019645E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8275298 magnetization 

  free energy =  -0.143135463853E+04  energy without entropy=  -0.143132038812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0626
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6624: real time    3.6627
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8198

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1049921E-01  (-0.1118739E-01)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8215060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  1.9206  1.8718  1.8718  1.7089  1.5062  1.3340  1.3340  1.1486  1.1486  1.0933
  0.8209  0.8209  0.8840  0.7552  0.7552  0.6921  0.6921  0.5703  0.5703  0.4739
  0.4739  0.3235  0.3235  0.4257  0.4257  0.4969  0.4433  0.4433  0.4703  0.3141
  0.3141  0.3064  0.3703  0.3703  0.3418  0.4070  0.4070  0.3782

  free energy =  -0.143136513774E+04  energy without entropy=  -0.143133080106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0606
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5034: real time    3.5037
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6420: real time    3.6602

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4764170E-03  (-0.6474259E-03)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8231996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  1.8787  1.8787  1.8985  1.8985  1.4823  1.3533  1.3533  1.2388  1.2388  0.9844
  0.9844  0.8573  0.8573  0.7269  0.7269  0.7077  0.7077  0.6209  0.6209  0.4865
  0.4865  0.3383  0.3383  0.4385  0.4385  0.4914  0.4734  0.4458  0.4458  0.3196
  0.3196  0.3057  0.3470  0.3470  0.3385  0.4048  0.4048  0.4012  0.4012

  free energy =  -0.143136561416E+04  energy without entropy=  -0.143133154982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1817(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0705
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3882: real time    2.3885
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4496: real time    2.4865

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4561397E-04  (-0.8227546E-04)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8231996 magnetization 

  free energy =  -0.143136565977E+04  energy without entropy=  -0.143133137605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.94391-17057.61089-17143.51560  -150.79820  -384.62145  -282.90777
  Hartree  2554.35877  2664.67014  2648.30226  -163.85466  -356.79909  -233.47475
  E(xc)   -3995.08939 -3991.66766 -3992.80615    -0.49396     1.04936    -0.44759
  Local    2320.11524  2105.61401  2203.80618   309.49961   750.60673   510.52901
  n-local -2689.62079 -2689.62079 -2689.62079     0.00000     0.00000     0.00000
  augment  1409.04894  1409.04894  1409.04894     0.00000     0.00000     0.00000
  Kinetic 10510.41831 10518.88515 10521.26117     6.31845   -10.13745     7.20268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.34431   -16.31256   -19.15547     0.67124     0.09811     0.90157
  in kB     -13.74139   -11.58776   -13.60725     0.47682     0.06969     0.64044
  external pressure =      -12.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.77 kB
  Total+kin.     5.413       6.569       5.328      -0.965      -0.028       1.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.36565977 eV

  energy  without entropy=    -1431.33137605  energy(sigma->0) =    -1431.35423186
 
 d Force = 0.3259217E+00[ 0.192E+00, 0.460E+00]  d Energy = 0.3254399E+00 0.482E-03
 d Force = 0.1557503E+02[ 0.132E+02, 0.180E+02]  d Ewald  = 0.1557472E+02 0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.365660  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.966972 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5333: real time    0.5971
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36836.72 KBytes
  max/ min on nodes  :       4632.61       4563.28

    ORTHCH:  cpu time    0.2540: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7593: real time   16.0393


--------------------------------------- Iteration   1818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0621
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.7890: real time    3.7894
       DOS:  cpu time    0.0019: real time    0.1512
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9154: real time    4.0906

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3533604E+00  (-0.5596285E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8173657 magnetization 

  free energy =  -0.143171897459E+04  energy without entropy=  -0.143167791461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0628
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6578: real time    3.6581
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9265248E-02  (-0.9917873E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8126416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.0484  1.9059  1.9059  1.6620  1.6620  1.3999  1.2481  1.2481  1.0056  1.0056
  0.9255  0.8630  0.6840  0.6840  0.7601  0.7601  0.5692  0.5129  0.5129  0.4201
  0.4201  0.5092  0.2926  0.2926  0.4435  0.4435  0.3681  0.3681  0.3093  0.3313
  0.3708  0.3708  0.4190  0.4190  0.3912  0.3912

  free energy =  -0.143172823984E+04  energy without entropy=  -0.143168728282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0597
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4489: real time    3.4492
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5774: real time    3.6047

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3848480E-03  (-0.5883770E-03)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8134641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1162  1.9458  1.9458  1.6542  1.6542  1.2862  1.2862  1.2422  1.0443  1.0443
  0.9432  0.6873  0.6873  0.7858  0.7858  0.8341  0.6492  0.5098  0.5098  0.4268
  0.4268  0.5068  0.4300  0.4300  0.2847  0.2847  0.3659  0.3659  0.3132  0.3132
  0.4291  0.4291  0.3765  0.3765  0.3774  0.4040  0.4040

  free energy =  -0.143172862469E+04  energy without entropy=  -0.143168757186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1818(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0616
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    2.3205: real time    2.3208
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3877: real time    2.4103

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3058150E-04  (-0.6751373E-04)
 number of electron     896.0000087 magnetization 
 augmentation part      199.8134641 magnetization 

  free energy =  -0.143172865527E+04  energy without entropy=  -0.143168768338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5675: real time    0.5679
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.60839-17064.64405-17157.75956  -153.58832  -385.93934  -280.45782
  Hartree  2560.12355  2657.94680  2633.46033  -166.37955  -357.41959  -231.05284
  E(xc)   -3994.72873 -3991.51241 -3992.65556    -0.57558     0.98495    -0.33099
  Local    2307.77985  2119.02329  2232.14856   315.08484   753.40067   504.66632
  n-local -2689.07143 -2689.07143 -2689.07143     0.00000     0.00000     0.00000
  augment  1409.14589  1409.14589  1409.14589     0.00000     0.00000     0.00000
  Kinetic 10509.70344 10517.62073 10520.12924     6.21398   -10.80480     7.37424
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.28730   -17.12267   -20.23401     0.75536     0.22190     0.19891
  in kB     -14.41125   -12.16323   -14.37339     0.53658     0.15763     0.14130
  external pressure =      -13.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      5.11 kB
  Total+kin.     4.609       6.037       4.681      -0.778      -0.073       1.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.72865527 eV

  energy  without entropy=    -1431.68768338  energy(sigma->0) =    -1431.71499797
 
 d Force = 0.3633408E+00[ 0.228E+00, 0.498E+00]  d Energy = 0.3629955E+00 0.345E-03
 d Force = 0.1594151E+02[ 0.135E+02, 0.183E+02]  d Ewald  = 0.1594157E+02-0.570E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.728655  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.329968 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.5883
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4634.02       4562.86

    ORTHCH:  cpu time    0.2611: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6292: real time   16.0092


--------------------------------------- Iteration   1819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0603
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.7720: real time    3.7723
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8981: real time    3.9228

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3868328E+00  (-0.4981442E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8068317 magnetization 

  free energy =  -0.143211545744E+04  energy without entropy=  -0.143206880565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0621
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6615: real time    3.6618
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7966: real time    3.8199

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8012946E-02  (-0.8723440E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8046087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.1131  1.9993  1.8139  1.8139  1.5736  1.2464  1.2464  1.3045  1.3045  1.1963
  0.9832  0.8222  0.8222  0.8247  0.7233  0.7233  0.5215  0.5215  0.6098  0.5471
  0.4955  0.4955  0.4146  0.4146  0.2505  0.2505  0.4114  0.4114  0.3105  0.3398
  0.3398  0.4609  0.4331  0.4331  0.3930  0.3930  0.3602  0.3879  0.3879

  free energy =  -0.143212347039E+04  energy without entropy=  -0.143207681777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0612
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.5039: real time    3.5043
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6418: real time    3.6605

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2960568E-03  (-0.5141493E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8048779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1949  2.0795  1.8794  1.8794  1.4233  1.1965  1.1965  1.0942  1.0942  0.9512
  0.9512  0.7466  0.7466  0.6681  0.6681  0.6895  0.4649  0.4649  0.5314  0.5314
  0.2956  0.2956  0.4023  0.4023  0.4767  0.2737  0.2819  0.4073  0.4073  0.3404
  0.3404  0.4254  0.4254  0.3649  0.3649

  free energy =  -0.143212376645E+04  energy without entropy=  -0.143207696680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1819(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2874: real time    2.2876
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3578: real time    2.3773

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2100324E-04  (-0.6263674E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8048779 magnetization 

  free energy =  -0.143212378745E+04  energy without entropy=  -0.143207693186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5521: real time    0.5524
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.44626-17071.13856-17171.58638  -155.27614  -386.59713  -277.14340
  Hartree  2565.21947  2652.07691  2618.78142  -168.33517  -357.28783  -228.02538
  E(xc)   -3994.33321 -3991.33083 -3992.46386    -0.65536     0.91707    -0.20360
  Local    2297.20276  2131.07305  2259.88655   319.16053   754.60270   497.38949
  n-local -2688.31601 -2688.31601 -2688.31601     0.00000     0.00000     0.00000
  augment  1409.29231  1409.29231  1409.29231     0.00000     0.00000     0.00000
  Kinetic 10508.87788 10516.08621 10518.82111     5.99309   -11.35255     7.52118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.13452   -17.88839   -21.21633     0.88696     0.28225    -0.46171
  in kB     -15.01308   -12.70717   -15.07120     0.63006     0.20050    -0.32798
  external pressure =      -14.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      4.50 kB
  Total+kin.     3.856       5.547       4.105      -0.583      -0.132       1.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.12378745 eV

  energy  without entropy=    -1432.07693186  energy(sigma->0) =    -1432.10816892
 
 d Force = 0.3953993E+00[ 0.260E+00, 0.531E+00]  d Energy = 0.3951322E+00 0.267E-03
 d Force = 0.1615894E+02[ 0.137E+02, 0.186E+02]  d Ewald  = 0.1615932E+02-0.386E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.123787  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.725100 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5389: real time    0.5956
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4630.36       4565.25

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   15.6363: real time   15.8549


--------------------------------------- Iteration   1820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0614
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7215: real time    3.7219
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8486: real time    3.8734

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4133749E+00  (-0.5246976E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.8006964 magnetization 

  free energy =  -0.143253714139E+04  energy without entropy=  -0.143248566818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6648: real time    3.6651
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8017: real time    3.8248

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8108103E-02  (-0.8809874E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7912716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2383  2.0948  1.8654  1.8654  1.4852  1.4852  1.0582  1.0582  1.1053  1.1053
  1.1079  0.7830  0.7830  0.7216  0.7216  0.6643  0.6643  0.4503  0.4503  0.5260
  0.5260  0.5132  0.3374  0.3374  0.2490  0.2917  0.2917  0.4532  0.4532  0.2885
  0.3938  0.3938  0.4188  0.4188  0.3583  0.3583  0.3686

  free energy =  -0.143254524949E+04  energy without entropy=  -0.143249392044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0638
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4340: real time    3.4343
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5633: real time    3.5923

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3033290E-03  (-0.4838338E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7923359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.2301  2.0919  1.8903  1.8903  1.6547  1.3917  1.0522  1.0522  1.1232  1.1232
  1.1093  0.7770  0.7770  0.8102  0.8102  0.7171  0.7171  0.4594  0.4594  0.5263
  0.5263  0.2291  0.2914  0.2914  0.5222  0.4403  0.4403  0.3582  0.3582  0.4485
  0.4485  0.4171  0.4171  0.3008  0.3712  0.3712  0.3539  0.3539

  free energy =  -0.143254555282E+04  energy without entropy=  -0.143249440893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1820(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2612: real time    2.2614
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3312: real time    2.3498

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1438895E-04  (-0.5799052E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7923359 magnetization 

  free energy =  -0.143254556721E+04  energy without entropy=  -0.143249436340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5608: real time    0.5612
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17140.31744-17077.09607-17184.96817  -155.88427  -386.61094  -273.13159
  Hartree  2570.43984  2646.06793  2604.13640  -169.89022  -356.43140  -224.56193
  E(xc)   -3993.93412 -3991.14750 -3992.26209    -0.73563     0.85069    -0.06966
  Local    2287.22954  2142.61168  2286.90490   321.88753   754.30491   489.05605
  n-local -2687.32316 -2687.32316 -2687.32316     0.00000     0.00000     0.00000
  augment  1409.40174  1409.40174  1409.40174     0.00000     0.00000     0.00000
  Kinetic 10507.91742 10514.28908 10517.36058     5.69322   -11.80021     7.63498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.21765   -18.82778   -22.38127     1.07064     0.31304    -1.07214
  in kB     -15.78249   -13.37447   -15.89872     0.76054     0.22237    -0.76160
  external pressure =      -15.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      3.75 kB
  Total+kin.     2.924       4.941       3.398      -0.375      -0.180       0.916


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.54556721 eV

  energy  without entropy=    -1432.49436340  energy(sigma->0) =    -1432.52849927
 
 d Force = 0.4219516E+00[ 0.286E+00, 0.558E+00]  d Energy = 0.4217798E+00 0.172E-03
 d Force = 0.1620992E+02[ 0.138E+02, 0.187E+02]  d Ewald  = 0.1621059E+02-0.670E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.545567  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.146880 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.6156
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4631.77       4568.06

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4858: real time   15.7412


--------------------------------------- Iteration   1821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7739: real time    3.7742
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8994: real time    3.9254

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4335321E+00  (-0.6434668E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7804401 magnetization 

  free energy =  -0.143297908490E+04  energy without entropy=  -0.143292540042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0651
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6364: real time    3.6368
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7651: real time    3.7961

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8555537E-02  (-0.9169543E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7782371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1406  2.1406  1.8581  1.8581  1.6221  1.2021  1.2021  1.0953  1.0953  0.9170
  0.9170  0.9287  0.7580  0.7580  0.6436  0.6436  0.4518  0.4518  0.5553  0.5553
  0.4798  0.4798  0.3151  0.3151  0.2743  0.2743  0.4609  0.4609  0.3224  0.3224
  0.4280  0.4280  0.3648  0.3963  0.3963

  free energy =  -0.143298764044E+04  energy without entropy=  -0.143293359323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0644
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5014: real time    3.5018
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6387: real time    3.6595

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3539127E-03  (-0.5437862E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7775138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1472  2.1472  1.8639  1.8639  1.6011  1.2919  1.2919  1.1544  1.1544  1.0231
  1.0231  0.9068  0.7377  0.7377  0.6534  0.6534  0.5117  0.5117  0.5442  0.5442
  0.4495  0.4495  0.2863  0.2863  0.2890  0.2890  0.3009  0.3009  0.4020  0.4020
  0.4889  0.4267  0.4267  0.3758  0.4136  0.4136

  free energy =  -0.143298799435E+04  energy without entropy=  -0.143293412543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1821(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0596
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3532: real time    2.3535
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4158: real time    2.4409

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1526224E-04  (-0.6924288E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7775138 magnetization 

  free energy =  -0.143298800962E+04  energy without entropy=  -0.143293427283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.06115-17082.52592-17197.87785  -155.45749  -386.01046  -268.58793
  Hartree  2574.77307  2640.43407  2589.37052  -170.85690  -355.11687  -220.72324
  E(xc)   -3993.52228 -3990.95581 -3992.03914    -0.82138     0.77667     0.07893
  Local    2278.87996  2153.13797  2313.47436   323.10671   752.77339   479.98767
  n-local -2686.18368 -2686.18368 -2686.18368     0.00000     0.00000     0.00000
  augment  1409.48582  1409.48582  1409.48582     0.00000     0.00000     0.00000
  Kinetic 10506.90099 10512.31317 10515.80750     5.32499   -12.12500     7.68279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.35876   -19.92586   -23.59394     1.29593     0.29772    -1.56178
  in kB     -16.59308   -14.15450   -16.76015     0.92058     0.21149    -1.10942
  external pressure =      -15.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      2.94 kB
  Total+kin.     1.942       4.229       2.656      -0.162      -0.228       0.786


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.98800962 eV

  energy  without entropy=    -1432.93427283  energy(sigma->0) =    -1432.97009736
 
 d Force = 0.4425948E+00[ 0.306E+00, 0.579E+00]  d Energy = 0.4424424E+00 0.152E-03
 d Force = 0.1608177E+02[ 0.136E+02, 0.186E+02]  d Ewald  = 0.1608267E+02-0.903E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.988010  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.589322 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5327: real time    0.6296
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4629.94       4571.02

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6732: real time   15.9348


--------------------------------------- Iteration   1822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0712
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7150: real time    3.7153
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8403: real time    3.8762

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4466168E+00  (-0.6506656E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7691754 magnetization 

  free energy =  -0.143343461111E+04  energy without entropy=  -0.143337934044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0868
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6048: real time    3.6052
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7581: real time    3.7868

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9238405E-02  (-0.9999810E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7624455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1851  2.0867  1.8835  1.8835  1.6169  1.3194  1.3194  1.2592  1.2592  0.9991
  0.9991  0.8937  0.7839  0.7839  0.5836  0.5836  0.6748  0.6748  0.6527  0.4678
  0.4678  0.2495  0.2495  0.2838  0.2838  0.4275  0.4275  0.5037  0.4941  0.4249
  0.4249  0.4359  0.4359  0.3405  0.3405  0.3746  0.3746  0.3836

  free energy =  -0.143344384951E+04  energy without entropy=  -0.143338916570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0614
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4850: real time    3.4853
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6186: real time    3.6418

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3901937E-03  (-0.5628272E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7632456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1846  2.0877  1.8910  1.8910  1.6184  1.3402  1.3402  1.2219  1.2219  1.0736
  1.0736  0.9057  0.9057  0.6553  0.6553  0.7458  0.7458  0.5935  0.5935  0.5111
  0.5111  0.4462  0.4462  0.2800  0.2800  0.2655  0.2655  0.4276  0.4276  0.5064
  0.4797  0.4433  0.4433  0.3165  0.3943  0.3943  0.3586  0.3586  0.3830

  free energy =  -0.143344423971E+04  energy without entropy=  -0.143338938603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1822(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0624
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3565: real time    2.3567
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4199: real time    2.4471

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1849869E-04  (-0.6431007E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7632456 magnetization 

  free energy =  -0.143344425820E+04  energy without entropy=  -0.143338946710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.50493-17087.44431-17210.28260  -154.06326  -384.83552  -263.67021
  Hartree  2578.07591  2635.41434  2575.43341  -171.29195  -352.89047  -217.03630
  E(xc)   -3993.10140 -3990.75905 -3991.79335    -0.90967     0.70035     0.23276
  Local    2272.19872  2162.49859  2338.65959   322.89231   749.62296   470.88363
  n-local -2684.96654 -2684.96654 -2684.96654     0.00000     0.00000     0.00000
  augment  1409.57361  1409.57361  1409.57361     0.00000     0.00000     0.00000
  Kinetic 10505.85034 10510.25525 10514.17485     4.93227   -12.32805     7.68542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.50578   -21.05959   -24.83252     1.55969     0.26927    -1.90471
  in kB     -17.40788   -14.95985   -17.63998     1.10794     0.19128    -1.35302
  external pressure =      -16.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      2.11 kB
  Total+kin.     0.952       3.496       1.890       0.057      -0.253       0.726


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.44425820 eV

  energy  without entropy=    -1433.38946710  energy(sigma->0) =    -1433.42599450
 
 d Force = 0.4568137E+00[ 0.320E+00, 0.594E+00]  d Energy = 0.4562486E+00 0.565E-03
 d Force = 0.1576596E+02[ 0.133E+02, 0.183E+02]  d Ewald  = 0.1576698E+02-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.444258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.045571 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5348: real time    0.5888
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4626.84       4571.16

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5910: real time   15.8241


--------------------------------------- Iteration   1823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0624
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8210: real time    3.8213
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9479: real time    3.9738

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4518316E+00  (-0.8526627E-02)
 number of electron     895.9999924 magnetization 
 augmentation part      199.7521020 magnetization 

  free energy =  -0.143389607128E+04  energy without entropy=  -0.143384155937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0649
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6143: real time    3.6147
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7510: real time    3.7740

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1067418E-01  (-0.1143821E-01)
 number of electron     895.9999924 magnetization 
 augmentation part      199.7476569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2668  2.0261  1.7967  1.7967  1.4934  1.4463  1.4463  1.0756  1.0756  0.9034
  0.9034  0.9351  0.7306  0.7306  0.7127  0.7127  0.7196  0.2603  0.2603  0.4942
  0.4942  0.2578  0.3893  0.3893  0.3048  0.3048  0.5441  0.3369  0.4242  0.4242
  0.4644  0.4644  0.4691  0.4691  0.4143  0.4143

  free energy =  -0.143390674546E+04  energy without entropy=  -0.143385233162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6162: real time    3.6165
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7449: real time    3.7821

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3198940E-03  (-0.6824507E-03)
 number of electron     895.9999924 magnetization 
 augmentation part      199.7491170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2698  2.0280  1.8725  1.8725  1.4789  1.4789  1.3441  1.1160  1.1160  0.9535
  0.9535  0.7513  0.7513  0.9160  0.7307  0.7307  0.6465  0.6465  0.4558  0.4558
  0.2705  0.2705  0.5448  0.5448  0.2752  0.2752  0.3880  0.3880  0.4475  0.4475
  0.3162  0.4416  0.4416  0.3955  0.3955  0.4321  0.3476

  free energy =  -0.143390706535E+04  energy without entropy=  -0.143385239337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1823(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.4760: real time    2.4762
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5455: real time    2.5644

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1834228E-04  (-0.8172330E-04)
 number of electron     895.9999924 magnetization 
 augmentation part      199.7491170 magnetization 

  free energy =  -0.143390708370E+04  energy without entropy=  -0.143385243168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5680: real time    0.5684
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.47297-17091.87373-17222.14562  -151.78946  -383.13363  -258.52549
  Hartree  2581.64796  2630.67117  2562.11288  -171.07706  -350.11391  -212.99205
  E(xc)   -3992.66839 -3990.55364 -3991.52716    -0.99319     0.62351     0.39015
  Local    2265.88190  2171.15641  2362.77389   321.26163   745.23488   461.37499
  n-local -2683.70952 -2683.70952 -2683.70952     0.00000     0.00000     0.00000
  augment  1409.71889  1409.71889  1409.71889     0.00000     0.00000     0.00000
  Kinetic 10504.78971 10508.13089 10512.51708     4.51280   -12.40486     7.63156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.44388   -22.09100   -25.89103     1.91472     0.20599    -2.12084
  in kB     -18.07427   -15.69252   -18.39191     1.36013     0.14632    -1.50655
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      1.40 kB
  Total+kin.     0.111       2.839       1.245       0.321      -0.271       0.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.90708370 eV

  energy  without entropy=    -1433.85243168  energy(sigma->0) =    -1433.88886636
 
 d Force = 0.4635357E+00[ 0.325E+00, 0.602E+00]  d Energy = 0.4628255E+00 0.710E-03
 d Force = 0.1525923E+02[ 0.127E+02, 0.178E+02]  d Ewald  = 0.1526033E+02-0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0953


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.907084  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.508396 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5316: real time    0.5869
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4630.78       4570.73

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.9347: real time   16.1639


--------------------------------------- Iteration   1824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0613
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7494: real time    3.7497
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8783: real time    3.9032

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4515918E+00  (-0.6841621E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7420989 magnetization 

  free energy =  -0.143435865718E+04  energy without entropy=  -0.143430436268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0754
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6406: real time    3.6409
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0089: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.7858: real time    3.8127

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9735177E-02  (-0.1050577E-01)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7363208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2606  1.9791  1.9014  1.9014  1.4754  1.4754  1.4398  1.0537  1.0537  0.9693
  0.9693  0.8310  0.8310  0.9753  0.8631  0.8631  0.6503  0.6503  0.5234  0.5234
  0.5811  0.5811  0.2325  0.2325  0.2640  0.2640  0.3969  0.3969  0.4441  0.4441
  0.4486  0.4486  0.3107  0.4553  0.3353  0.4122  0.4122  0.3977  0.3579

  free energy =  -0.143436839236E+04  energy without entropy=  -0.143431402323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0637
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4342: real time    3.4346
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5712: real time    3.5926

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4082773E-03  (-0.5700795E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7364055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.2667  2.0696  1.8852  1.8852  1.5675  1.5675  1.2056  1.0470  1.0470  1.0313
  0.6838  0.6838  0.8284  0.8284  0.7316  0.7316  0.5823  0.5823  0.2372  0.2372
  0.4998  0.4998  0.2575  0.4903  0.4903  0.4022  0.4022  0.3216  0.3216  0.3628
  0.3628  0.4493  0.4276  0.4398  0.4398

  free energy =  -0.143436880064E+04  energy without entropy=  -0.143431451005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1824(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4461: real time    2.4465
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5156: real time    2.5351

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.4723461E-04  (-0.8379790E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7364055 magnetization 

  free energy =  -0.143436884787E+04  energy without entropy=  -0.143431447062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5606: real time    0.5610
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.79032-17095.84303-17233.42499  -148.73887  -380.96012  -253.28429
  Hartree  2584.65825  2626.62030  2548.69336  -170.50413  -346.72126  -208.98522
  E(xc)   -3992.23807 -3990.35133 -3991.24895    -1.07996     0.53813     0.54250
  Local    2260.43536  2178.56409  2386.38990   318.52516   739.62460   451.92189
  n-local -2682.44304 -2682.44304 -2682.44304     0.00000     0.00000     0.00000
  augment  1409.86252  1409.86252  1409.86252     0.00000     0.00000     0.00000
  Kinetic 10503.75952 10506.07537 10510.88395     4.12504   -12.32733     7.55793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.38726   -23.14660   -26.91874     2.32723     0.15403    -2.24719
  in kB     -18.74441   -16.44238   -19.12195     1.65316     0.10942    -1.59631
  external pressure =      -18.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      0.68 kB
  Total+kin.    -0.731       2.164       0.613       0.609      -0.252       0.732


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.36884787 eV

  energy  without entropy=    -1434.31447062  energy(sigma->0) =    -1434.35072212
 
 d Force = 0.4621351E+00[ 0.322E+00, 0.602E+00]  d Energy = 0.4617642E+00 0.371E-03
 d Force = 0.1456522E+02[ 0.120E+02, 0.171E+02]  d Ewald  = 0.1456630E+02-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.368848  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.970160 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5281: real time    0.5920
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4628.67       4569.19

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6885: real time   15.9136


--------------------------------------- Iteration   1825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0623
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7593: real time    3.7596
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8854: real time    3.9113

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4426149E+00  (-0.5616080E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7271558 magnetization 

  free energy =  -0.143481141555E+04  energy without entropy=  -0.143475655504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0578
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6282: real time    3.6286
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    3.7803

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9590292E-02  (-0.1021242E-01)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7228986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.3123  2.0794  1.9109  1.9109  1.6554  1.6554  1.3559  1.1847  1.1847  1.0810
  0.9084  0.8417  0.8417  0.6103  0.6103  0.5757  0.5757  0.5943  0.5943  0.6688
  0.2084  0.5755  0.5755  0.2664  0.2664  0.4393  0.4393  0.4884  0.4650  0.4650
  0.3947  0.3947  0.3744  0.3744  0.3369  0.3369  0.3493

  free energy =  -0.143482100584E+04  energy without entropy=  -0.143476570100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0619
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4040: real time    3.4043
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5404: real time    3.5614

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4110433E-03  (-0.5943209E-03)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7225058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.3246  2.1023  1.9243  1.9243  1.6449  1.6449  1.5211  1.1846  1.1846  1.0842
  0.9114  0.8534  0.8534  0.6122  0.6122  0.7289  0.6411  0.6411  0.5585  0.5585
  0.2056  0.2587  0.2587  0.5369  0.4997  0.4997  0.4385  0.4385  0.4712  0.4712
  0.4561  0.3672  0.3672  0.3700  0.3700  0.3372  0.3372  0.3536

  free energy =  -0.143482141688E+04  energy without entropy=  -0.143476649041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1825(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2977: real time    2.2980
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3677: real time    2.3910

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3398455E-04  (-0.6854269E-04)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7225058 magnetization 

  free energy =  -0.143482145087E+04  energy without entropy=  -0.143476636052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.29004-17099.38886-17244.07441  -145.02728  -378.37595  -248.05838
  Hartree  2587.34318  2622.86639  2536.55121  -169.23965  -343.01613  -205.07171
  E(xc)   -3991.82757 -3990.16889 -3990.97304    -1.16862     0.44889     0.68931
  Local    2255.59321  2185.25193  2408.11036   314.42358   733.19148   442.78492
  n-local -2681.25273 -2681.25273 -2681.25273     0.00000     0.00000     0.00000
  augment  1409.98345  1409.98345  1409.98345     0.00000     0.00000     0.00000
  Kinetic 10502.72096 10504.13316 10509.28821     3.78615   -12.11342     7.45780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.36101   -24.20702   -27.99842     2.77418     0.13487    -2.19805
  in kB     -19.43612   -17.19566   -19.88891     1.97066     0.09581    -1.56141
  external pressure =      -18.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -0.06 kB
  Total+kin.    -1.589       1.485      -0.067       0.907      -0.182       0.832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.82145087 eV

  energy  without entropy=    -1434.76636052  energy(sigma->0) =    -1434.80308742
 
 d Force = 0.4526549E+00[ 0.311E+00, 0.594E+00]  d Energy = 0.4526030E+00 0.519E-04
 d Force = 0.1369402E+02[ 0.111E+02, 0.163E+02]  d Ewald  = 0.1369504E+02-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.821451  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.422763 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5307: real time    0.5881
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4626.14       4570.03

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4988: real time   15.7074


--------------------------------------- Iteration   1826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0592
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.8110: real time    3.8114
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9377: real time    3.9612

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4245995E+00  (-0.5714055E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7137823 magnetization 

  free energy =  -0.143524601638E+04  energy without entropy=  -0.143518756116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0631
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6462: real time    3.6466
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8050

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1025204E-01  (-0.1090951E-01)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7101328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.2425  2.1820  2.0865  1.7442  1.7442  1.5276  1.5276  1.0025  1.0025  1.0063
  0.8095  0.8095  0.6059  0.6059  0.6657  0.6657  0.5686  0.5686  0.5425  0.5425
  0.2258  0.2321  0.2321  0.4797  0.4797  0.4785  0.3013  0.4249  0.4249  0.3922
  0.3922  0.3710  0.3710  0.3772  0.3772

  free energy =  -0.143525626842E+04  energy without entropy=  -0.143519855956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4438: real time    3.4441
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5801: real time    3.5999

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4197998E-03  (-0.6289503E-03)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7095498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2267  2.1657  2.0770  1.7402  1.7402  1.5244  1.5244  1.1157  1.0077  1.0077
  0.8440  0.8440  0.5251  0.5251  0.6875  0.6875  0.6355  0.6355  0.5294  0.5294
  0.2275  0.2418  0.2418  0.5593  0.4996  0.4996  0.2919  0.4242  0.4242  0.3835
  0.3835  0.3539  0.3539  0.3826  0.4320  0.4320

  free energy =  -0.143525668822E+04  energy without entropy=  -0.143519868390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1826(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0629
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.2700: real time    2.2703
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3394: real time    2.3599

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2297921E-04  (-0.6940150E-04)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7095498 magnetization 

  free energy =  -0.143525671120E+04  energy without entropy=  -0.143519886064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17133.81870-17102.55506-17254.04171  -140.77904  -375.44789  -242.93890
  Hartree  2589.95290  2619.62823  2524.86001  -167.71560  -338.77680  -201.32635
  E(xc)   -3991.44240 -3990.00933 -3990.71067    -1.26012     0.35343     0.82278
  Local    2250.95486  2191.03459  2428.77248   309.47999   725.78712   434.05641
  n-local -2680.12415 -2680.12415 -2680.12415     0.00000     0.00000     0.00000
  augment  1410.06815  1410.06815  1410.06815     0.00000     0.00000     0.00000
  Kinetic 10501.71544 10502.34333 10507.77980     3.53425   -11.75889     7.33566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.32537   -25.24570   -29.02756     3.25948     0.15697    -2.05040
  in kB     -20.12116   -17.93349   -20.61996     2.31540     0.11151    -1.45652
  external pressure =      -19.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -0.78 kB
  Total+kin.    -2.432       0.820      -0.724       1.220      -0.060       0.961


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.25671120 eV

  energy  without entropy=    -1435.19886064  energy(sigma->0) =    -1435.23742768
 
 d Force = 0.4354135E+00[ 0.293E+00, 0.578E+00]  d Energy = 0.4352603E+00 0.153E-03
 d Force = 0.1266090E+02[ 0.101E+02, 0.153E+02]  d Ewald  = 0.1266181E+02-0.912E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.256711  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.858024 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5274: real time    0.5844
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4627.41       4571.16

    ORTHCH:  cpu time    0.2551: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5738: real time   15.7785


--------------------------------------- Iteration   1827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7367: real time    3.7370
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8618: real time    3.8881

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4004591E+00  (-0.4933299E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7005191 magnetization 

  free energy =  -0.143565714733E+04  energy without entropy=  -0.143559396679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0646
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6421: real time    3.6426
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8016

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9574189E-02  (-0.1019895E-01)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6941888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.3403  2.1322  2.1322  1.7731  1.7731  1.4819  1.4819  1.1326  1.1326  0.9608
  0.9608  1.0091  0.5643  0.5643  0.6956  0.6956  0.6372  0.6372  0.5244  0.5244
  0.5555  0.5181  0.5181  0.2353  0.2353  0.2499  0.5023  0.4026  0.4026  0.2952
  0.4458  0.4458  0.4167  0.4167  0.3354  0.3726  0.3801  0.3801

  free energy =  -0.143566672152E+04  energy without entropy=  -0.143560372167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0681
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3610: real time    3.3616
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4899: real time    3.5240

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3506463E-03  (-0.5480296E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6967420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.3824  2.1112  2.1112  1.7958  1.7958  1.4527  1.4527  1.1825  1.1825  0.9740
  0.9740  0.9852  0.5893  0.5893  0.6872  0.6872  0.6493  0.6493  0.5480  0.5480
  0.5411  0.5411  0.2330  0.2330  0.5697  0.2517  0.4302  0.4302  0.3006  0.3583
  0.3583  0.4584  0.4584  0.4647  0.4162  0.4162  0.3740  0.3740  0.3787

  free energy =  -0.143566707217E+04  energy without entropy=  -0.143560372543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1827(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.3113: real time    2.3115
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3754: real time    2.4003

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2659910E-04  (-0.5820640E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.6967420 magnetization 

  free energy =  -0.143566709877E+04  energy without entropy=  -0.143560368139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17133.24201-17105.38994-17263.27152  -136.12447  -372.24691  -237.99640
  Hartree  2592.82528  2616.67609  2514.04760  -165.54296  -334.28128  -197.70348
  E(xc)   -3991.07636 -3989.86729 -3990.45355    -1.35013     0.25295     0.94515
  Local    2246.13377  2196.24592  2447.96303   303.40247   717.76188   425.78822
  n-local -2679.12652 -2679.12652 -2679.12652     0.00000     0.00000     0.00000
  augment  1410.15135  1410.15135  1410.15135     0.00000     0.00000     0.00000
  Kinetic 10500.75516 10500.77891 10506.42252     3.35726   -11.29139     7.17293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.21080   -26.16296   -29.89857     3.74218     0.19524    -1.79358
  in kB     -20.75013   -18.58507   -21.23869     2.65829     0.13869    -1.27408
  external pressure =      -20.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.42 kB
  Total+kin.    -3.208       0.238      -1.281       1.524       0.094       1.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.66709877 eV

  energy  without entropy=    -1435.60368139  energy(sigma->0) =    -1435.64595964
 
 d Force = 0.4108188E+00[ 0.267E+00, 0.555E+00]  d Energy = 0.4103876E+00 0.431E-03
 d Force = 0.1148783E+02[ 0.887E+01, 0.141E+02]  d Ewald  = 0.1148856E+02-0.735E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.667099  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.268411 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.5870
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4626.00       4571.58

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4321: real time   15.6687


--------------------------------------- Iteration   1828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0615
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7344: real time    3.7347
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.8862

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3683030E+00  (-0.6222167E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6898508 magnetization 

  free energy =  -0.143603537521E+04  energy without entropy=  -0.143596363374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0633
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6478: real time    3.6481
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8057

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1074087E-01  (-0.1132349E-01)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6840783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.4001  2.1272  2.1272  1.7760  1.5235  1.5235  1.1807  1.1807  1.1718  0.9113
  0.9113  0.8614  0.8614  0.5476  0.5476  0.6788  0.6788  0.5370  0.5370  0.6072
  0.2310  0.2310  0.4423  0.4423  0.2725  0.3592  0.3592  0.3153  0.4986  0.4274
  0.4274  0.4577  0.3604  0.3943  0.4073  0.4073

  free energy =  -0.143604611608E+04  energy without entropy=  -0.143597459103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0615
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4674: real time    3.4677
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6040: real time    3.6235

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4462203E-03  (-0.6214905E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6852250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.4060  2.1222  2.1222  1.7754  1.5367  1.5367  1.3054  1.1356  1.1356  0.8785
  0.8785  0.9312  0.9312  0.7302  0.7302  0.5777  0.5777  0.5123  0.5123  0.6181
  0.2414  0.2414  0.2767  0.2767  0.4919  0.4919  0.4311  0.4311  0.3632  0.3632
  0.4449  0.4449  0.4335  0.4335  0.3639  0.3835  0.3835

  free energy =  -0.143604656230E+04  energy without entropy=  -0.143597517942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1828(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0993: real time    0.1266
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3426: real time    2.3430
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4688: real time    2.4969

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3515303E-04  (-0.7010093E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6852250 magnetization 

  free energy =  -0.143604659746E+04  energy without entropy=  -0.143597503929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5580: real time    0.5584
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.45055-17107.94846-17271.70511  -131.19550  -368.84787  -233.28107
  Hartree  2595.46738  2614.05622  2504.20324  -162.99011  -329.56993  -194.15145
  E(xc)   -3990.73182 -3989.74889 -3990.20893    -1.43476     0.14850     1.05202
  Local    2241.52015  2200.86011  2465.47635   296.60159   709.27337   417.96042
  n-local -2678.24203 -2678.24203 -2678.24203     0.00000     0.00000     0.00000
  augment  1410.23749  1410.23749  1410.23749     0.00000     0.00000     0.00000
  Kinetic 10499.85022 10499.48892 10505.24717     3.27716   -10.74163     6.95806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.98063   -26.92812   -30.62330     4.25839     0.26244    -1.46203
  in kB     -21.29699   -19.12861   -21.75351     3.02498     0.18643    -1.03856
  external pressure =      -20.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.96 kB
  Total+kin.    -3.891      -0.238      -1.748       1.847       0.284       1.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.04659746 eV

  energy  without entropy=    -1435.97503929  energy(sigma->0) =    -1436.02274473
 
 d Force = 0.3797869E+00[ 0.235E+00, 0.525E+00]  d Energy = 0.3794987E+00 0.288E-03
 d Force = 0.1019974E+02[ 0.758E+01, 0.128E+02]  d Ewald  = 0.1020034E+02-0.596E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.046597  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.647910 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5263: real time    0.5834
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4628.39       4573.69

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6411: real time   15.8643


--------------------------------------- Iteration   1829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0643
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6821: real time    3.6825
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8110: real time    3.8380

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3340643E+00  (-0.4725086E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6800145 magnetization 

  free energy =  -0.143638062662E+04  energy without entropy=  -0.143629877867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0642
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5994: real time    3.5999
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7293: real time    3.7594

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9348006E-02  (-0.9979205E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6768195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.3967  2.1399  2.1399  1.7785  1.6194  1.6194  1.2331  1.2331  0.9682  0.9682
  1.1104  1.0765  1.0765  0.7795  0.7150  0.7150  0.5401  0.5401  0.6314  0.6314
  0.5759  0.5759  0.2360  0.2669  0.2669  0.2624  0.4160  0.4160  0.3712  0.3712
  0.4476  0.4476  0.3876  0.3876  0.4622  0.3662  0.3789  0.4201  0.4201

  free energy =  -0.143638997463E+04  energy without entropy=  -0.143630810608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0603
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3971: real time    3.3975
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5264: real time    3.5533

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3582212E-03  (-0.5483000E-03)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6763335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.3768  2.2467  1.8056  1.8056  1.5520  1.3462  1.1860  1.1860  1.0192  1.0192
  0.8434  0.8434  0.7900  0.7078  0.7078  0.6653  0.6653  0.5451  0.5451  0.5078
  0.5078  0.4467  0.4467  0.2586  0.2849  0.2849  0.2923  0.4263  0.4263  0.3730
  0.3730  0.3724  0.3724  0.3973  0.4170

  free energy =  -0.143639033285E+04  energy without entropy=  -0.143630854481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1829(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2886: real time    2.2888
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3516: real time    2.3784

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2390331E-04  (-0.7480561E-04)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6763335 magnetization 

  free energy =  -0.143639035675E+04  energy without entropy=  -0.143630856765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5571: real time    0.5575
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.35981-17110.29001-17279.28202  -126.12165  -365.32940  -228.82485
  Hartree  2598.60005  2611.96226  2494.97907  -159.91185  -324.79998  -190.86359
  E(xc)   -3990.41905 -3989.66628 -3989.98987    -1.51668     0.03924     1.14235
  Local    2236.34739  2204.78616  2481.68842   289.00179   700.57250   410.78337
  n-local -2677.45437 -2677.45437 -2677.45437     0.00000     0.00000     0.00000
  augment  1410.29519  1410.29519  1410.29519     0.00000     0.00000     0.00000
  Kinetic 10498.94804 10498.43062 10504.21716     3.29220   -10.12689     6.68548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.67404   -27.56791   -31.17788     4.74380     0.35547    -1.07723
  in kB     -21.78955   -19.58309   -22.14746     3.36980     0.25251    -0.76522
  external pressure =      -21.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.41 kB
  Total+kin.    -4.507      -0.627      -2.108       2.145       0.504       1.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.39035675 eV

  energy  without entropy=    -1436.30856765  energy(sigma->0) =    -1436.36309372
 
 d Force = 0.3437501E+00[ 0.198E+00, 0.489E+00]  d Energy = 0.3437593E+00-0.918E-05
 d Force = 0.8826754E+01[ 0.621E+01, 0.114E+02]  d Ewald  = 0.8827185E+01-0.432E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.390357  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.991669 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5295: real time    0.5922
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4627.69       4575.52

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3498: real time   15.6117


--------------------------------------- Iteration   1830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0600
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7347: real time    3.7351
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8596: real time    3.8843

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2949405E+00  (-0.4374216E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6700512 magnetization 

  free energy =  -0.143668527338E+04  energy without entropy=  -0.143659229134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0656
    SETDIJ:  cpu time    0.0250: real time    0.0259
     EDDAV:  cpu time    3.6672: real time    3.6676
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8282

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9241062E-02  (-0.9961158E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6637113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.3853  2.2481  1.7704  1.7704  1.6230  1.6230  1.2363  1.2363  1.1528  1.1528
  0.9176  0.9176  0.7022  0.7022  0.7898  0.7160  0.7160  0.6394  0.5940  0.5406
  0.5406  0.5262  0.4698  0.4698  0.2373  0.4160  0.4160  0.3774  0.3774  0.2684
  0.2810  0.3370  0.3370  0.3559  0.3559  0.3961  0.4304

  free energy =  -0.143669451444E+04  energy without entropy=  -0.143660165505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5700: real time    3.5708
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7074: real time    3.7265

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3784858E-03  (-0.5852223E-03)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6663006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.3706  2.2593  1.8253  1.8253  1.8125  1.5355  1.2423  1.2423  1.1314  1.1314
  0.9562  0.9562  0.7352  0.7352  0.7823  0.7129  0.7129  0.7294  0.5373  0.5373
  0.5387  0.4262  0.4262  0.5066  0.5066  0.2432  0.2563  0.2822  0.3922  0.3922
  0.3684  0.3684  0.3350  0.3350  0.3432  0.3988  0.4435  0.4435

  free energy =  -0.143669489293E+04  energy without entropy=  -0.143660205628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1830(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0724
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2138: real time    2.2140
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2773: real time    2.3133

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2754664E-04  (-0.6395215E-04)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6663006 magnetization 

  free energy =  -0.143669492047E+04  energy without entropy=  -0.143660201304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5651: real time    0.5655
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.91537-17112.47703-17285.94217  -121.02712  -361.77144  -224.64389
  Hartree  2601.21304  2610.11061  2487.04870  -156.84193  -319.88330  -187.86323
  E(xc)   -3990.16190 -3989.62185 -3989.80949    -1.59159    -0.07880     1.20936
  Local    2231.42662  2208.25405  2495.70656   281.29348   691.63823   404.25619
  n-local -2676.80014 -2676.80014 -2676.80014     0.00000     0.00000     0.00000
  augment  1410.26400  1410.26400  1410.26400     0.00000     0.00000     0.00000
  Kinetic 10498.11590 10497.62487 10503.32673     3.37268    -9.45652     6.36910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.48933   -28.27696   -31.83730     5.20551     0.44817    -0.67245
  in kB     -22.36870   -20.08677   -22.61588     3.69778     0.31836    -0.47768
  external pressure =      -21.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -2.94 kB
  Total+kin.    -5.198      -1.068      -2.555       2.426       0.731       1.676


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.69492047 eV

  energy  without entropy=    -1436.60201304  energy(sigma->0) =    -1436.66395133
 
 d Force = 0.3046571E+00[ 0.159E+00, 0.450E+00]  d Energy = 0.3045637E+00 0.933E-04
 d Force = 0.7402477E+01[ 0.479E+01, 0.100E+02]  d Ewald  = 0.7402731E+01-0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.694920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.296233 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5250: real time    0.5882
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4629.66       4576.92

    ORTHCH:  cpu time    0.2599: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5879: real time   15.8267


--------------------------------------- Iteration   1831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0617
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7056: real time    3.7062
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8334: real time    3.8586

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2544820E+00  (-0.4507342E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6589654 magnetization 

  free energy =  -0.143694937490E+04  energy without entropy=  -0.143684585626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0645
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6857: real time    3.6860
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8445

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8762194E-02  (-0.9594097E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6536496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.2972  2.1999  1.8923  1.8182  1.8182  1.3504  1.2227  1.2227  0.8808  0.8808
  0.8314  0.8314  0.8382  0.8382  0.6085  0.6085  0.7150  0.7150  0.1830  0.5258
  0.5258  0.4251  0.4251  0.3687  0.3687  0.2553  0.2950  0.4653  0.4653  0.4401
  0.4401  0.3272  0.3987  0.3595  0.3595

  free energy =  -0.143695813709E+04  energy without entropy=  -0.143685459402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0634
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4155: real time    3.4159
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5444: real time    3.5739

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3727014E-03  (-0.5403296E-03)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6561642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.2894  2.1838  1.8432  1.8432  1.8380  1.4792  1.1900  1.1900  0.9213  0.9213
  0.8150  0.8150  0.6190  0.6190  0.8019  0.8019  0.7545  0.7545  0.4991  0.4991
  0.2094  0.4050  0.4050  0.3713  0.3713  0.5290  0.4714  0.4714  0.2708  0.3080
  0.3080  0.4375  0.4194  0.4063  0.3649  0.3433

  free energy =  -0.143695850979E+04  energy without entropy=  -0.143685495758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1831(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2568: real time    2.2570
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3194: real time    2.3471

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1438734E-04  (-0.6266231E-04)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6561642 magnetization 

  free energy =  -0.143695852418E+04  energy without entropy=  -0.143685501539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5650: real time    0.5655
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17128.09307-17114.57431-17291.62872  -116.02931  -358.25617  -220.73841
  Hartree  2604.25020  2608.25301  2479.82803  -153.30281  -315.09791  -184.94413
  E(xc)   -3989.93690 -3989.60447 -3989.66054    -1.65327    -0.20257     1.25419
  Local    2225.84775  2211.64182  2508.11641   273.10741   682.85456   398.15509
  n-local -2676.24823 -2676.24823 -2676.24823     0.00000     0.00000     0.00000
  augment  1410.21334  1410.21334  1410.21334     0.00000     0.00000     0.00000
  Kinetic 10497.37003 10497.04912 10502.63158     3.50737    -8.77751     5.98701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.22836   -28.90120   -32.37961     5.62939     0.52040    -0.28624
  in kB     -22.89368   -20.53020   -23.00112     3.99888     0.36967    -0.20333
  external pressure =      -22.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.40 kB
  Total+kin.    -5.822      -1.451      -2.931       2.682       0.947       1.807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.95852418 eV

  energy  without entropy=    -1436.85501539  energy(sigma->0) =    -1436.92402125
 
 d Force = 0.2639788E+00[ 0.119E+00, 0.409E+00]  d Energy = 0.2636037E+00 0.375E-03
 d Force = 0.5961007E+01[ 0.336E+01, 0.856E+01]  d Ewald  = 0.5961130E+01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.958524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.559837 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5293: real time    0.5957
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4628.95       4573.41

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4641: real time   15.7017


--------------------------------------- Iteration   1832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7308: real time    3.7312
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8564: real time    3.8819

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2104933E+00  (-0.5817247E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6511035 magnetization 

  free energy =  -0.143716900306E+04  energy without entropy=  -0.143705684344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6788: real time    3.6792
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8152: real time    3.8381

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1067218E-01  (-0.1134363E-01)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6512841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.3329  2.1720  1.9093  1.9093  1.8684  1.5392  1.1930  1.1930  1.0345  1.0345
  0.8254  0.8254  0.7547  0.7547  0.7590  0.7590  0.7697  0.7697  0.5889  0.5889
  0.1911  0.4232  0.4232  0.4447  0.4447  0.4890  0.4890  0.2731  0.3922  0.3922
  0.3139  0.3139  0.3220  0.3599  0.3599  0.4254  0.4254  0.4227

  free energy =  -0.143717967524E+04  energy without entropy=  -0.143706757600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1004
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3678: real time    3.3681
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4982: real time    3.5639

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4352936E-03  (-0.5930366E-03)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6504056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.3244  2.2391  1.8806  1.8806  1.8857  1.5369  1.1886  1.1886  1.0818  1.0818
  0.9026  0.9026  0.7838  0.7838  0.6359  0.6359  0.7615  0.7615  0.7569  0.7569
  0.1969  0.4503  0.4503  0.4652  0.4652  0.2546  0.2781  0.3554  0.3554  0.4734
  0.4734  0.3808  0.3808  0.4408  0.4408  0.4203  0.3357  0.3579  0.3579

  free energy =  -0.143718011054E+04  energy without entropy=  -0.143706813678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1832(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0614
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2969: real time    2.2971
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3602: real time    2.3869

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2491759E-04  (-0.6361902E-04)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6504056 magnetization 

  free energy =  -0.143718013545E+04  energy without entropy=  -0.143706807654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5584: real time    0.5589
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.89277-17116.64628-17296.29186  -111.23544  -354.86588  -217.09709
  Hartree  2607.20468  2607.05454  2474.04218  -149.71647  -310.24962  -182.23354
  E(xc)   -3989.72872 -3989.59547 -3989.52621    -1.70050    -0.32843     1.27185
  Local    2220.31988  2214.54076  2518.34155   264.92811   674.17092   392.53253
  n-local -2675.83647 -2675.83647 -2675.83647     0.00000     0.00000     0.00000
  augment  1410.20284  1410.20284  1410.20284     0.00000     0.00000     0.00000
  Kinetic 10496.69586 10496.67554 10502.08559     3.68974    -8.11748     5.56428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.66617   -29.23601   -32.61387     5.96544     0.60951     0.03804
  in kB     -23.20468   -20.76804   -23.16753     4.23760     0.43297     0.02702
  external pressure =      -22.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.65 kB
  Total+kin.    -6.221      -1.629      -3.098       2.880       1.176       1.868


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.18013545 eV

  energy  without entropy=    -1437.06807654  energy(sigma->0) =    -1437.14278248
 
 d Force = 0.2221751E+00[ 0.770E-01, 0.367E+00]  d Energy = 0.2216113E+00 0.564E-03
 d Force = 0.4534762E+01[ 0.196E+01, 0.711E+01]  d Ewald  = 0.4534757E+01 0.516E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.180135  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.781448 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5296: real time    0.5916
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4630.78       4575.23

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4653: real time   15.7359


--------------------------------------- Iteration   1833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0601
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7668: real time    3.7671
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8920: real time    3.9163

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1676255E+00  (-0.7341838E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6510960 magnetization 

  free energy =  -0.143734773603E+04  energy without entropy=  -0.143723049649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0623
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6623: real time    3.6626
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7897: real time    3.8179

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1229369E-01  (-0.1298679E-01)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6445447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.3193  2.1211  1.7780  1.7780  1.8039  1.3675  1.1570  1.1018  1.1018  0.9911
  0.9911  0.9119  0.8014  0.8014  0.6481  0.6481  0.5518  0.5518  0.2122  0.4379
  0.4379  0.5793  0.4943  0.4943  0.4283  0.4283  0.2766  0.4658  0.3563  0.3563
  0.3265  0.3265  0.3410  0.3738  0.3738  0.4312

  free energy =  -0.143736002972E+04  energy without entropy=  -0.143724295007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0601
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4344: real time    3.4347
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5622: real time    3.5888

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4897838E-03  (-0.7060417E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6461589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.3183  2.1102  1.8817  1.7981  1.7981  1.3919  1.1248  1.0844  1.0844  1.0481
  1.0481  0.9160  0.8182  0.8182  0.6440  0.6440  0.6334  0.6334  0.4706  0.4706
  0.5850  0.2331  0.3186  0.3186  0.4474  0.4474  0.2918  0.3355  0.3355  0.4100
  0.4100  0.4620  0.4424  0.3339  0.3695  0.3695  0.3585

  free energy =  -0.143736051951E+04  energy without entropy=  -0.143724343100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1833(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0617
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3959: real time    2.3962
       DOS:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.4607: real time    2.4865

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4595786E-04  (-0.7772389E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6461589 magnetization 

  free energy =  -0.143736056546E+04  energy without entropy=  -0.143724359404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0623: real time    0.0625
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.34046-17118.75474-17299.89115  -106.74312  -351.68199  -213.69812
  Hartree  2610.75554  2605.84068  2469.04238  -145.57668  -306.06497  -179.62701
  E(xc)   -3989.55367 -3989.59709 -3989.42187    -1.72946    -0.45483     1.26511
  Local    2213.97189  2217.58399  2526.87977   256.34404   666.40564   387.26521
  n-local -2675.46513 -2675.46513 -2675.46513     0.00000     0.00000     0.00000
  augment  1410.18607  1410.18607  1410.18607     0.00000     0.00000     0.00000
  Kinetic 10496.15636 10496.44197 10501.71388     3.88478    -7.49994     5.11656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.92089   -29.39572   -32.58754     6.17955     0.70391     0.32174
  in kB     -23.38562   -20.88149   -23.14882     4.38969     0.50003     0.22855
  external pressure =      -22.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.75 kB
  Total+kin.    -6.481      -1.684      -3.090       2.997       1.404       1.878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.36056546 eV

  energy  without entropy=    -1437.24359404  energy(sigma->0) =    -1437.32157499
 
 d Force = 0.1807555E+00[ 0.364E-01, 0.325E+00]  d Energy = 0.1804300E+00 0.326E-03
 d Force = 0.3155926E+01[ 0.607E+00, 0.570E+01]  d Ewald  = 0.3155817E+01 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1266


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.360565  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.961878 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5264: real time    0.6018
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4632.19       4574.53

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6395: real time   15.9413


--------------------------------------- Iteration   1834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0658
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7782: real time    3.7785
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9067: real time    3.9343

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1270812E+00  (-0.8394459E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6431065 magnetization 

  free energy =  -0.143748760066E+04  energy without entropy=  -0.143737022401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0699
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6147: real time    3.6153
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7448: real time    3.7791

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1252810E-01  (-0.1325340E-01)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6407147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.3235  2.1094  1.8338  1.7453  1.7453  1.3854  1.2805  1.2805  1.1329  1.1329
  1.0101  1.0101  0.7671  0.7671  0.7054  0.7054  0.6084  0.6084  0.5624  0.5624
  0.6244  0.6244  0.2162  0.4785  0.4785  0.2528  0.4678  0.4678  0.3276  0.3276
  0.3566  0.3566  0.3418  0.3418  0.3338  0.4523  0.3915  0.3915  0.4195

  free energy =  -0.143750012876E+04  energy without entropy=  -0.143738259810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0661
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4954: real time    3.4958
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6260: real time    3.6575

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5980975E-03  (-0.7343534E-03)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6415644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.2230  1.9882  1.7591  1.7591  1.5367  1.4085  1.4085  1.0325  1.0325  0.9036
  0.9036  0.8180  0.7249  0.7249  0.6355  0.6355  0.1983  0.5038  0.5038  0.4665
  0.4665  0.5846  0.5412  0.5412  0.5100  0.2874  0.2874  0.3555  0.3555  0.3808
  0.3808  0.3608  0.3608  0.4296  0.4621

  free energy =  -0.143750072686E+04  energy without entropy=  -0.143738313796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1834(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4758: real time    2.4761
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5389: real time    2.5710

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.5479570E-04  (-0.8977641E-04)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6415644 magnetization 

  free energy =  -0.143750078166E+04  energy without entropy=  -0.143738319689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.47898-17120.96014-17302.39967  -102.63864  -348.78281  -210.51175
  Hartree  2614.18440  2604.96999  2465.08131  -141.41816  -302.00077  -177.14668
  E(xc)   -3989.42076 -3989.62020 -3989.36182    -1.73878    -0.58770     1.23119
  Local    2207.54592  2220.41114  2533.36778   248.02027   659.07088   382.30340
  n-local -2675.14048 -2675.14048 -2675.14048     0.00000     0.00000     0.00000
  augment  1410.12634  1410.12634  1410.12634     0.00000     0.00000     0.00000
  Kinetic 10495.70639 10496.26523 10501.42627     4.08297    -6.93298     4.66395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.10865   -29.57960   -32.53174     6.30767     0.76663     0.54011
  in kB     -23.51900   -21.01211   -23.10919     4.48070     0.54458     0.38367
  external pressure =      -22.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.84 kB
  Total+kin.    -6.685      -1.756      -3.067       3.062       1.604       1.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.50078166 eV

  energy  without entropy=    -1437.38319689  energy(sigma->0) =    -1437.46158673
 
 d Force = 0.1404271E+00[-0.363E-02, 0.284E+00]  d Energy = 0.1402162E+00 0.211E-03
 d Force = 0.1852437E+01[-0.664E+00, 0.437E+01]  d Ewald  = 0.1852285E+01 0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.500782  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.102094 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5298: real time    0.5976
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4629.52       4574.81

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7726: real time   16.0514


--------------------------------------- Iteration   1835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0657
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8088: real time    3.8092
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9360: real time    3.9632

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9018998E-01  (-0.7230160E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6387971 magnetization 

  free energy =  -0.143759091684E+04  energy without entropy=  -0.143747773677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6512: real time    3.6515
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7883: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1054256E-01  (-0.1114142E-01)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6369765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2113  2.0363  1.7179  1.7179  1.6938  1.4927  1.4927  1.1356  0.9871  0.9871
  0.9996  0.9996  0.6419  0.6419  0.6698  0.6698  0.5450  0.5450  0.1969  0.6010
  0.6010  0.4697  0.4697  0.5428  0.5428  0.5115  0.2903  0.2903  0.4027  0.4027
  0.3650  0.3650  0.4284  0.3682  0.3682  0.3630  0.3860

  free energy =  -0.143760145940E+04  energy without entropy=  -0.143748816129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4388: real time    3.4391
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5682: real time    3.5954

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4648094E-03  (-0.5918235E-03)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6362647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.2164  1.9730  1.8194  1.8194  1.6070  1.5305  1.5305  1.1235  1.0160  1.0160
  1.0102  1.0102  0.6360  0.6360  0.6745  0.6745  0.5502  0.5502  0.2045  0.5835
  0.5835  0.5658  0.5658  0.4702  0.4702  0.5039  0.2803  0.2803  0.4119  0.4119
  0.3672  0.3672  0.4285  0.3876  0.3876  0.3615  0.3615  0.3617

  free energy =  -0.143760192421E+04  energy without entropy=  -0.143748885581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1835(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0667
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2850: real time    2.2853
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3579: real time    2.3806

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4742515E-04  (-0.6365060E-04)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6362647 magnetization 

  free energy =  -0.143760197164E+04  energy without entropy=  -0.143748887422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.37005-17123.31447-17303.80555   -98.99655  -346.24051  -207.50347
  Hartree  2617.58912  2603.69222  2462.03647  -137.04763  -298.37122  -174.67751
  E(xc)   -3989.32554 -3989.65883 -3989.34675    -1.73131    -0.72364     1.17258
  Local    2200.90606  2223.77358  2537.82385   239.76472   652.53838   377.49026
  n-local -2674.85084 -2674.85084 -2674.85084     0.00000     0.00000     0.00000
  augment  1410.01492  1410.01492  1410.01492     0.00000     0.00000     0.00000
  Kinetic 10495.41073 10496.15061 10501.30308     4.28866    -6.42447     4.23407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.25708   -29.82430   -32.45630     6.27789     0.77854     0.71593
  in kB     -23.62444   -21.18594   -23.05560     4.45955     0.55304     0.50857
  external pressure =      -22.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.92 kB
  Total+kin.    -6.857      -1.870      -3.035       3.024       1.756       1.718


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.60197164 eV

  energy  without entropy=    -1437.48887422  energy(sigma->0) =    -1437.56427250
 
 d Force = 0.1013892E+00[-0.420E-01, 0.245E+00]  d Energy = 0.1011900E+00 0.199E-03
 d Force = 0.6518608E+00[-0.183E+01, 0.313E+01]  d Ewald  = 0.6516606E+00 0.200E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.601972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.203284 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5311: real time    0.5852
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4629.66       4576.92

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5896: real time   15.8111


--------------------------------------- Iteration   1836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0603
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8187: real time    3.8190
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9458: real time    3.9691

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5317624E-01  (-0.6598972E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6337452 magnetization 

  free energy =  -0.143765510046E+04  energy without entropy=  -0.143755100580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6451: real time    3.6455
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8068

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1028504E-01  (-0.1095363E-01)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6327565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.1790  1.9226  1.9226  1.7300  1.6054  1.6054  1.3733  1.0701  1.0701  0.9849
  0.5539  0.5539  0.7432  0.7432  0.6816  0.6816  0.6748  0.4764  0.4764  0.5001
  0.5001  0.5919  0.2446  0.3339  0.3339  0.3586  0.3586  0.3130  0.3229  0.4283
  0.4283  0.4625  0.3695  0.4192  0.4192

  free energy =  -0.143766538550E+04  energy without entropy=  -0.143756133993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0640
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3802: real time    3.3805
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5167: real time    3.5377

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4332417E-03  (-0.5617411E-03)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6329460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.1960  1.8928  1.8928  1.7308  1.6104  1.6104  1.4215  1.0879  1.0879  0.9765
  0.7889  0.7889  0.5805  0.5805  0.6643  0.6643  0.6739  0.4776  0.4776  0.5068
  0.5068  0.5940  0.2443  0.4017  0.4017  0.3254  0.3254  0.3856  0.3856  0.3166
  0.3360  0.3825  0.3825  0.3679  0.4586  0.4586

  free energy =  -0.143766581874E+04  energy without entropy=  -0.143756168943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1836(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0626
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2826: real time    2.2829
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3458: real time    2.3728

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3485570E-04  (-0.6244837E-04)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6329460 magnetization 

  free energy =  -0.143766585360E+04  energy without entropy=  -0.143756182334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.08540-17125.86604-17304.11493   -95.87968  -344.11909  -204.63545
  Hartree  2621.15330  2602.42839  2460.07151  -132.61635  -295.30995  -172.21451
  E(xc)   -3989.26241 -3989.70612 -3989.37130    -1.70240    -0.85833     1.08982
  Local    2194.05435  2227.46483  2540.24094   231.82885   647.06168   372.76343
  n-local -2674.58000 -2674.58000 -2674.58000     0.00000     0.00000     0.00000
  augment  1409.90428  1409.90428  1409.90428     0.00000     0.00000     0.00000
  Kinetic 10495.21999 10496.03634 10501.29354     4.50286    -5.99178     3.83066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.22736   -29.94980   -32.18744     6.13328     0.78252     0.83396
  in kB     -23.60333   -21.27509   -22.86461     4.35682     0.55587     0.59241
  external pressure =      -22.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.89 kB
  Total+kin.    -6.900      -1.898      -2.868       2.918       1.889       1.558


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.66585360 eV

  energy  without entropy=    -1437.56182334  energy(sigma->0) =    -1437.63117685
 
 d Force = 0.6412539E-01[-0.788E-01, 0.207E+00]  d Energy = 0.6388196E-01 0.243E-03
 d Force =-0.4230648E+00[-0.286E+01, 0.201E+01]  d Ewald  =-0.4232732E+00 0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.665854  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.267166 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5331: real time    0.5905
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4629.38       4574.95

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5328: real time   15.7604


--------------------------------------- Iteration   1837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0606
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7980: real time    3.7983
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9249: real time    3.9485

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1803917E-01  (-0.5803627E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6319315 magnetization 

  free energy =  -0.143768385792E+04  energy without entropy=  -0.143759272761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0710
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6756: real time    3.6759
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8195: real time    3.8409

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9710511E-02  (-0.1032167E-01)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6312784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.1287  2.0258  1.9214  1.6363  1.6363  1.6613  1.3924  1.1063  1.1063  0.7955
  0.7955  0.9418  0.7771  0.7771  0.6312  0.6312  0.5447  0.5447  0.6616  0.4986
  0.4986  0.5363  0.5363  0.5398  0.2492  0.3955  0.3955  0.3624  0.3624  0.4827
  0.3119  0.3119  0.4424  0.3597  0.3597  0.3904  0.3904  0.3697

  free energy =  -0.143769356843E+04  energy without entropy=  -0.143760219264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0623
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3154: real time    3.3158
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4524: real time    3.4728

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4202188E-03  (-0.5232985E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6306743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0335  2.0174  2.0174  1.6515  1.6515  1.6471  1.4503  1.1221  1.1221  0.9220
  0.8479  0.8479  0.6760  0.6760  0.7350  0.7350  0.6540  0.6540  0.5101  0.5101
  0.6444  0.4980  0.4980  0.5409  0.2492  0.4001  0.4001  0.4835  0.3992  0.3992
  0.3218  0.3218  0.4480  0.3213  0.3213  0.3906  0.3906  0.3700  0.3700

  free energy =  -0.143769398865E+04  energy without entropy=  -0.143760270335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1837(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0625
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2462: real time    2.2464
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3135: real time    2.3368

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3812400E-04  (-0.5773756E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.6306743 magnetization 

  free energy =  -0.143769402677E+04  energy without entropy=  -0.143760266664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.70568-17128.65376-17303.35151   -93.33735  -342.46982  -201.87056
  Hartree  2624.61776  2601.57958  2459.06307  -128.20582  -292.73246  -169.74068
  E(xc)   -3989.22640 -3989.75673 -3989.43116    -1.65546    -0.98976     0.98343
  Local    2187.33260  2231.08778  2540.79722   224.32967   642.61373   368.07037
  n-local -2674.31074 -2674.31074 -2674.31074     0.00000     0.00000     0.00000
  augment  1409.79769  1409.79769  1409.79769     0.00000     0.00000     0.00000
  Kinetic 10495.10769 10495.91800 10501.38313     4.74795    -5.63896     3.47116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.01855   -29.96967   -31.68378     5.87899     0.78273     0.91372
  in kB     -23.45500   -21.28920   -22.50684     4.17619     0.55602     0.64907
  external pressure =      -22.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -3.73 kB
  Total+kin.    -6.815      -1.848      -2.536       2.748       2.001       1.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.69402677 eV

  energy  without entropy=    -1437.60266664  energy(sigma->0) =    -1437.66357340
 
 d Force = 0.2836130E-01[-0.114E+00, 0.171E+00]  d Energy = 0.2817317E-01 0.188E-03
 d Force =-0.1355025E+01[-0.375E+01, 0.104E+01]  d Ewald  =-0.1355210E+01 0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.694027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.295339 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5255: real time    0.5828
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4628.11       4578.19

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4467: real time   15.6607


--------------------------------------- Iteration   1838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7808: real time    3.7811
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9063: real time    3.9315

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1673292E-01  (-0.6145997E-02)
 number of electron     895.9999664 magnetization 
 augmentation part      199.6318179 magnetization 

  free energy =  -0.143767725573E+04  energy without entropy=  -0.143760047656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0642
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6598: real time    3.6601
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7903: real time    3.8174

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1021191E-01  (-0.1083861E-01)
 number of electron     895.9999664 magnetization 
 augmentation part      199.6279797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.2324  1.9556  1.7766  1.7766  1.6426  1.1941  1.1941  1.0781  1.0781  1.0087
  1.0087  0.6637  0.6637  0.6656  0.6656  0.6289  0.5131  0.5131  0.4850  0.4850
  0.4180  0.4180  0.4986  0.4986  0.4886  0.4886  0.2518  0.4312  0.4036  0.4036
  0.2896  0.3193  0.3327  0.3327  0.3583  0.3583

  free energy =  -0.143768746764E+04  energy without entropy=  -0.143761076155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3387: real time    3.3390
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4765: real time    3.4989

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4614058E-03  (-0.5827219E-03)
 number of electron     895.9999664 magnetization 
 augmentation part      199.6294575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.2434  1.9450  1.8441  1.8441  1.5045  1.1906  1.1906  1.1564  1.1564  1.0678
  1.0678  0.6969  0.6969  0.6823  0.6823  0.5240  0.5240  0.5184  0.5184  0.3757
  0.3757  0.5691  0.5691  0.4873  0.4873  0.4631  0.4631  0.2729  0.3016  0.3016
  0.3880  0.3880  0.3502  0.3502  0.3519  0.4100  0.4100

  free energy =  -0.143768792905E+04  energy without entropy=  -0.143761127567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1838(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0852
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2441: real time    2.2443
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3050: real time    2.3568

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4731002E-04  (-0.6599279E-04)
 number of electron     895.9999664 magnetization 
 augmentation part      199.6294575 magnetization 

  free energy =  -0.143768797636E+04  energy without entropy=  -0.143761139523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.31587-17131.70668-17301.55899   -91.40587  -341.33018  -199.17367
  Hartree  2627.76458  2600.51943  2458.76472  -123.87490  -290.55896  -167.30997
  E(xc)   -3989.21281 -3989.80951 -3989.52697    -1.59454    -1.12037     0.85737
  Local    2180.89855  2235.18219  2539.60654   217.36905   639.09790   363.43398
  n-local -2674.03017 -2674.03017 -2674.03017     0.00000     0.00000     0.00000
  augment  1409.68871  1409.68871  1409.68871     0.00000     0.00000     0.00000
  Kinetic 10495.08590 10495.81124 10501.60463     5.02459    -5.34080     3.15531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.75259   -29.97627   -31.08301     5.51834     0.74760     0.96303
  in kB     -23.26607   -21.29389   -22.08007     3.92000     0.53106     0.68409
  external pressure =      -22.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -3.54 kB
  Total+kin.    -6.692      -1.787      -2.134       2.519       2.069       1.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.68797636 eV

  energy  without entropy=    -1437.61139523  energy(sigma->0) =    -1437.66244931
 
 d Force =-0.6079426E-02[-0.149E+00, 0.136E+00]  d Energy =-0.6050413E-02-0.290E-04
 d Force =-0.2129690E+01[-0.448E+01, 0.217E+00]  d Ewald  =-0.2129824E+01 0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0968


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.687976  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.289289 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5243: real time    0.6013
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4627.12       4580.30

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4151: real time   15.6832


--------------------------------------- Iteration   1839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0631
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.7577: real time    3.7580
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8837: real time    3.9100

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4849769E-01  (-0.5466350E-02)
 number of electron     895.9999585 magnetization 
 augmentation part      199.6295876 magnetization 

  free energy =  -0.143763943136E+04  energy without entropy=  -0.143757778356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0635
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6523: real time    3.6526
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8107

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9378070E-02  (-0.1008862E-01)
 number of electron     895.9999585 magnetization 
 augmentation part      199.6268441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.1595  1.9782  1.8470  1.8470  1.4193  1.3843  1.3843  1.1203  1.1203  1.1181
  1.1181  0.7710  0.7710  0.7364  0.7364  0.6866  0.6866  0.5921  0.5921  0.5178
  0.5178  0.3798  0.3798  0.4979  0.4979  0.5382  0.4594  0.4594  0.2887  0.3048
  0.3129  0.3129  0.3990  0.3990  0.3755  0.3755  0.3530  0.3530  0.4041

  free energy =  -0.143764880943E+04  energy without entropy=  -0.143758702771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3139: real time    3.3142
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4573: real time    3.4782

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4180092E-03  (-0.5605030E-03)
 number of electron     895.9999585 magnetization 
 augmentation part      199.6290094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  2.2592  1.9770  1.7235  1.7235  1.4235  1.1991  1.1991  1.0833  1.0833  0.7612
  0.7612  0.8506  0.7424  0.7424  0.7299  0.5831  0.5831  0.3689  0.3689  0.5004
  0.5004  0.4318  0.4318  0.5260  0.2928  0.3204  0.3204  0.3785  0.3785  0.3308
  0.3308  0.4321  0.4321  0.4362  0.4037

  free energy =  -0.143764922744E+04  energy without entropy=  -0.143758741228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1839(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0694
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    2.2997: real time    2.3000
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3755: real time    2.3974

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2062833E-04  (-0.7193463E-04)
 number of electron     895.9999585 magnetization 
 augmentation part      199.6290094 magnetization 

  free energy =  -0.143764924807E+04  energy without entropy=  -0.143758746614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17104.00459-17135.04309-17298.80093   -90.10702  -340.71902  -196.51392
  Hartree  2631.24148  2599.20616  2459.54905  -119.48019  -289.03241  -164.89726
  E(xc)   -3989.22354 -3989.86829 -3989.66060    -1.52485    -1.24464     0.71936
  Local    2174.32170  2239.96820  2536.50652   210.77419   636.78032   358.84683
  n-local -2673.70640 -2673.70640 -2673.70640     0.00000     0.00000     0.00000
  augment  1409.58562  1409.58562  1409.58562     0.00000     0.00000     0.00000
  Kinetic 10495.12028 10495.72686 10501.91512     5.35737    -5.10775     2.83468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.29692   -29.76241   -30.24310     5.01951     0.67649     0.98969
  in kB     -22.94238   -21.14197   -21.48344     3.56565     0.48055     0.70304
  external pressure =      -21.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.19 kB
  Total+kin.    -6.438      -1.567      -1.559       2.209       2.089       0.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.64924807 eV

  energy  without entropy=    -1437.58746614  energy(sigma->0) =    -1437.62865409
 
 d Force =-0.3877013E-01[-0.181E+00, 0.103E+00]  d Energy =-0.3872829E-01-0.418E-04
 d Force =-0.2733083E+01[-0.503E+01,-0.435E+00]  d Ewald  =-0.2733177E+01 0.942E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.649248  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.250561 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5274: real time    0.5841
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4626.84       4583.53

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4377: real time   15.6528


--------------------------------------- Iteration   1840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0670
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7954: real time    3.7957
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9256: real time    3.9529

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7918040E-01  (-0.5152210E-02)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6316289 magnetization 

  free energy =  -0.143757004704E+04  energy without entropy=  -0.143752164339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0680
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6510: real time    3.6514
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7807: real time    3.8136

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9454799E-02  (-0.1009593E-01)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6237928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.2183  1.9827  1.7348  1.7348  1.7478  1.1971  1.1971  1.2275  0.9594  0.9594
  0.7709  0.7709  0.9018  0.7007  0.7007  0.7178  0.5849  0.5849  0.4877  0.4877
  0.5381  0.5381  0.4041  0.4041  0.2753  0.3202  0.3202  0.3789  0.3789  0.3319
  0.3319  0.3891  0.3891  0.4143  0.4143  0.4117  0.4198

  free energy =  -0.143757950184E+04  energy without entropy=  -0.143753148475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3809: real time    3.3813
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0612
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5113: real time    3.5494

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3852532E-03  (-0.5496160E-03)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6267154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.0674  2.0674  2.0634  1.7432  1.7432  1.2766  1.1666  1.1666  0.9439  0.9439
  0.7443  0.7443  0.8154  0.8154  0.7458  0.7458  0.5883  0.5883  0.5224  0.5224
  0.5457  0.4195  0.4195  0.3153  0.3153  0.2833  0.4966  0.3153  0.3153  0.4435
  0.4435  0.3914  0.3914  0.3788  0.3788  0.3663  0.4431  0.4191

  free energy =  -0.143757988709E+04  energy without entropy=  -0.143753173151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1840(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0898
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3105: real time    2.3107
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4013: real time    2.4291

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3709782E-04  (-0.6425661E-04)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6267154 magnetization 

  free energy =  -0.143757992419E+04  energy without entropy=  -0.143753183977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.86050-17138.67157-17295.15630   -89.44894  -340.63677  -193.86793
  Hartree  2633.89629  2598.04561  2460.79644  -115.16131  -288.12971  -162.36580
  E(xc)   -3989.27723 -3989.95978 -3989.85466    -1.44299    -1.36034     0.56988
  Local    2168.69075  2244.84157  2532.03099   204.79070   635.68026   354.14707
  n-local -2673.29162 -2673.29162 -2673.29162     0.00000     0.00000     0.00000
  augment  1409.42504  1409.42504  1409.42504     0.00000     0.00000     0.00000
  Kinetic 10495.11049 10495.67044 10502.25549     5.72615    -4.93251     2.48387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.93826   -29.57178   -29.42609     4.46362     0.62094     0.96710
  in kB     -22.68760   -21.00656   -20.90307     3.17077     0.44109     0.68699
  external pressure =      -21.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.87 kB
  Total+kin.    -6.258      -1.362      -0.997       1.877       2.097       0.551


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.57992419 eV

  energy  without entropy=    -1437.53183977  energy(sigma->0) =    -1437.56389605
 
 d Force =-0.6910748E-01[-0.210E+00, 0.722E-01]  d Energy =-0.6932388E-01 0.216E-03
 d Force =-0.3159667E+01[-0.541E+01,-0.911E+00]  d Ewald  =-0.3159731E+01 0.640E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.579924  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.181237 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5255: real time    0.5791
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4628.39       4585.22

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5672: real time   15.8415


--------------------------------------- Iteration   1841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0665
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7955: real time    3.7958
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9235: real time    3.9517

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1071317E+00  (-0.4644889E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6256157 magnetization 

  free energy =  -0.143747275534E+04  energy without entropy=  -0.143743594571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0716
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6516: real time    3.6519
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8174

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9051342E-02  (-0.9737688E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6273633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1613  2.1613  1.8044  1.8044  1.6595  1.6595  1.0698  1.0698  0.9711  0.9711
  0.7460  0.7460  0.5683  0.5683  0.5924  0.5924  0.4715  0.4715  0.5587  0.5587
  0.5062  0.5062  0.3863  0.3863  0.2901  0.2901  0.4703  0.4703  0.3132  0.3428
  0.3428  0.3570  0.3570  0.4276  0.4276

  free energy =  -0.143748180668E+04  energy without entropy=  -0.143744489339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0785
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4329: real time    3.4335
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5622: real time    3.6055

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3932065E-03  (-0.5366033E-03)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6266189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.1526  2.1526  2.1439  1.7318  1.6473  1.6473  1.1003  1.1003  0.9958  0.9958
  0.7662  0.7662  0.6043  0.6043  0.6154  0.6154  0.4113  0.4113  0.4996  0.4996
  0.5372  0.5372  0.3729  0.3729  0.5138  0.5138  0.4552  0.4552  0.3003  0.3003
  0.2936  0.4032  0.4032  0.3504  0.3504  0.3628

  free energy =  -0.143748219989E+04  energy without entropy=  -0.143744525447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1841(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0685
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2144: real time    2.2146
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2775: real time    2.3101

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1914322E-04  (-0.5806810E-04)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6266189 magnetization 

  free energy =  -0.143748221903E+04  energy without entropy=  -0.143744531623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.97657-17142.59118-17290.71784   -89.42382  -341.06522  -191.21768
  Hartree  2636.57775  2596.67693  2462.55074  -111.11100  -287.73352  -159.67082
  E(xc)   -3989.34133 -3990.05265 -3990.07193    -1.35816    -1.46897     0.41372
  Local    2163.35144  2250.28209  2526.36001   199.59056   635.61081   349.31545
  n-local -2672.87571 -2672.87571 -2672.87571     0.00000     0.00000     0.00000
  augment  1409.28975  1409.28975  1409.28975     0.00000     0.00000     0.00000
  Kinetic 10495.15156 10495.73471 10502.65720     6.16996    -4.77838     2.09205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.45457   -29.16752   -28.43926     3.86754     0.56472     0.93272
  in kB     -22.34401   -20.71939   -20.20206     2.74734     0.40116     0.66256
  external pressure =      -21.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.44 kB
  Total+kin.    -5.994      -1.002      -0.309       1.533       2.079       0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.48221903 eV

  energy  without entropy=    -1437.44531623  energy(sigma->0) =    -1437.46991810
 
 d Force =-0.9697273E-01[-0.238E+00, 0.437E-01]  d Energy =-0.9770515E-01 0.732E-03
 d Force =-0.3402540E+01[-0.560E+01,-0.120E+01]  d Ewald  =-0.3402541E+01 0.254E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.482219  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.083532 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5335: real time    0.5945
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4625.02       4582.41

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4982: real time   15.7685


--------------------------------------- Iteration   1842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0686
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7353: real time    3.7356
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8646: real time    3.8934

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1326572E+00  (-0.4721262E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.6300350 magnetization 

  free energy =  -0.143734954274E+04  energy without entropy=  -0.143732138194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6386: real time    3.6389
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7786: real time    3.8047

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8892822E-02  (-0.9525932E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.6286397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.2204  2.1666  2.1666  1.7038  1.6563  1.6563  1.1518  1.1518  1.0229  1.0229
  0.8463  0.8463  0.7564  0.7564  0.5683  0.5683  0.5809  0.5809  0.4758  0.4758
  0.5771  0.4978  0.4978  0.3816  0.3816  0.2572  0.2572  0.5179  0.4680  0.4680
  0.3471  0.3471  0.3422  0.3422  0.3986  0.3986  0.4075  0.4647

  free energy =  -0.143735843556E+04  energy without entropy=  -0.143733001471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0714
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.4043: real time    3.4046
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5358: real time    3.5720

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3732225E-03  (-0.5366821E-03)
 number of electron     895.9999947 magnetization 
 augmentation part      199.6284008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2213  2.1837  2.1837  1.7304  1.6745  1.6745  1.1872  1.1872  1.0935  1.0935
  0.9055  0.9055  0.7373  0.7373  0.6137  0.6137  0.5543  0.5543  0.5245  0.5245
  0.3753  0.3753  0.5807  0.4678  0.4678  0.2675  0.2675  0.4954  0.4954  0.4767
  0.4767  0.3499  0.3499  0.3250  0.4155  0.4155  0.3398  0.3724  0.4665

  free energy =  -0.143735880878E+04  energy without entropy=  -0.143733053243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1842(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0664
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1528: real time    2.1530
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2249: real time    2.2471

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2256890E-04  (-0.6254551E-04)
 number of electron     895.9999947 magnetization 
 augmentation part      199.6284008 magnetization 

  free energy =  -0.143735883135E+04  energy without entropy=  -0.143733039539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.44620-17146.78983-17285.58700   -90.01139  -341.96575  -188.55193
  Hartree  2638.64629  2595.15311  2465.15265  -107.44990  -287.91067  -157.11737
  E(xc)   -3989.41335 -3990.14730 -3990.30534    -1.27352    -1.56670     0.24573
  Local    2159.07162  2256.22214  2519.24312   195.31669   636.63288   344.61917
  n-local -2672.49863 -2672.49863 -2672.49863     0.00000     0.00000     0.00000
  augment  1409.18548  1409.18548  1409.18548     0.00000     0.00000     0.00000
  Kinetic 10495.20479 10495.96752 10503.08272     6.66825    -4.64128     1.65040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.88147   -28.53899   -27.35848     3.25014     0.54848     0.84600
  in kB     -21.93691   -20.27290   -19.43432     2.30876     0.38962     0.60096
  external pressure =      -20.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.90 kB
  Total+kin.    -5.671      -0.483       0.452       1.192       2.065      -0.140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.35883135 eV

  energy  without entropy=    -1437.33039539  energy(sigma->0) =    -1437.34935270
 
 d Force =-0.1225074E+00[-0.263E+00, 0.178E-01]  d Energy =-0.1233877E+00 0.880E-03
 d Force =-0.3462174E+01[-0.561E+01,-0.131E+01]  d Ewald  =-0.3462124E+01-0.500E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.358831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.960144 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5341: real time    0.6040
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4626.42       4583.11

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3614: real time   15.6167


--------------------------------------- Iteration   1843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1014
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7840: real time    3.7843
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9142: real time    3.9761

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1564095E+00  (-0.6676909E-02)
 number of electron     896.0000097 magnetization 
 augmentation part      199.6345175 magnetization 

  free energy =  -0.143720239931E+04  energy without entropy=  -0.143717988848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0692
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6506: real time    3.6509
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8140

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1034517E-01  (-0.1098793E-01)
 number of electron     896.0000097 magnetization 
 augmentation part      199.6342753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.2018  2.2018  1.9069  1.7117  1.7117  1.1460  1.1460  0.9892  0.9892  1.0319
  1.0319  0.8284  0.6104  0.6104  0.7051  0.5799  0.5799  0.5476  0.5476  0.4839
  0.4839  0.3871  0.3871  0.4598  0.4598  0.4815  0.3589  0.3589  0.2979  0.2979
  0.3155  0.3155  0.4157  0.4157  0.3460  0.3460

  free energy =  -0.143721274448E+04  energy without entropy=  -0.143719064268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4534: real time    3.4537
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5830: real time    3.6145

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4563930E-03  (-0.6036037E-03)
 number of electron     896.0000097 magnetization 
 augmentation part      199.6332166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.1702  2.1702  1.9545  1.7471  1.7471  1.1644  1.1644  1.0295  1.0295  1.0084
  1.0084  0.8527  0.6231  0.6231  0.7321  0.5635  0.5635  0.5676  0.5676  0.4829
  0.4829  0.5204  0.5204  0.4559  0.4559  0.3796  0.3796  0.4595  0.3651  0.3651
  0.3133  0.3133  0.2864  0.3140  0.3552  0.3552  0.3762

  free energy =  -0.143721320087E+04  energy without entropy=  -0.143719110700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1843(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0674
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2624: real time    2.2627
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3252: real time    2.3574

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4489844E-04  (-0.6455127E-04)
 number of electron     896.0000097 magnetization 
 augmentation part      199.6332166 magnetization 

  free energy =  -0.143721324577E+04  energy without entropy=  -0.143719123582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.36893-17151.24461-17279.86887   -91.18006  -343.28231  -185.86825
  Hartree  2639.79416  2593.61824  2468.15871  -104.07887  -288.54125  -154.50439
  E(xc)   -3989.49521 -3990.24749 -3990.54931    -1.18708    -1.65539     0.07371
  Local    2156.22157  2262.41768  2511.20766   191.88737   638.56267   339.91867
  n-local -2672.13416 -2672.13416 -2672.13416     0.00000     0.00000     0.00000
  augment  1409.12726  1409.12726  1409.12726     0.00000     0.00000     0.00000
  Kinetic 10495.26242 10496.37745 10503.49051     7.19582    -4.48243     1.15038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.22436   -27.71711   -26.19967     2.63719     0.60129     0.77011
  in kB     -21.47012   -19.68908   -18.61115     1.87335     0.42713     0.54706
  external pressure =      -19.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.28 kB
  Total+kin.    -5.293       0.172       1.276       0.868       2.076      -0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.21324577 eV

  energy  without entropy=    -1437.19123582  energy(sigma->0) =    -1437.20590912
 
 d Force =-0.1451527E+00[-0.285E+00,-0.575E-02]  d Energy =-0.1455856E+00 0.433E-03
 d Force =-0.3340425E+01[-0.545E+01,-0.123E+01]  d Ewald  =-0.3340315E+01-0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.213246  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.814558 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5428: real time    0.5929
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4623.47       4586.34

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5761: real time   15.8559


--------------------------------------- Iteration   1844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8106: real time    3.8109
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9394: real time    3.9678

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1769438E+00  (-0.8793143E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6427120 magnetization 

  free energy =  -0.143703625710E+04  energy without entropy=  -0.143701963167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0716
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6289: real time    3.6292
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7679: real time    3.7961

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1258822E-01  (-0.1332323E-01)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6374431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1843  2.1843  2.0065  1.7644  1.7644  1.2743  1.2743  1.1180  1.1180  1.0230
  0.9479  0.9479  0.8311  0.6288  0.6288  0.6675  0.6675  0.5674  0.5674  0.5927
  0.4909  0.4909  0.3774  0.3774  0.5197  0.5197  0.2414  0.4571  0.4571  0.4615
  0.3787  0.3787  0.2958  0.3168  0.3168  0.3234  0.3879  0.3879  0.3574

  free energy =  -0.143704884532E+04  energy without entropy=  -0.143703191555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0749
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4517: real time    3.4521
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5878: real time    3.6227

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.6074375E-03  (-0.7533205E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6370711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1045  2.1045  1.8343  1.8343  1.2903  1.2903  1.1562  1.1562  1.1311  0.8854
  0.8854  0.7305  0.7305  0.6210  0.6210  0.5303  0.5303  0.5285  0.5285  0.5691
  0.3986  0.3986  0.4333  0.4333  0.2708  0.4526  0.4526  0.3340  0.3340  0.3096
  0.3958  0.3958  0.3640  0.3640  0.3621

  free energy =  -0.143704945276E+04  energy without entropy=  -0.143703263805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1844(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0740
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.4379: real time    2.4381
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4997: real time    2.5386

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6070836E-04  (-0.9184807E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6370711 magnetization 

  free energy =  -0.143704951347E+04  energy without entropy=  -0.143703266422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.85175-17155.92411-17273.66529   -92.88732  -344.94175  -183.16848
  Hartree  2640.29517  2591.85525  2471.61484  -101.09337  -289.70234  -151.87444
  E(xc)   -3989.60769 -3990.37262 -3990.82336    -1.10599    -1.73806    -0.09683
  Local    2154.54027  2269.03638  2502.22499   189.39496   641.35569   335.24945
  n-local -2671.78729 -2671.78729 -2671.78729     0.00000     0.00000     0.00000
  augment  1409.04225  1409.04225  1409.04225     0.00000     0.00000     0.00000
  Kinetic 10495.29689 10496.92677 10503.81819     7.74643    -4.28845     0.58053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.70362   -26.85486   -25.20715     2.05471     0.68509     0.69024
  in kB     -21.10021   -19.07657   -17.90611     1.45958     0.48666     0.49032
  external pressure =      -19.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.72 kB
  Total+kin.    -5.016       0.854       1.989       0.577       2.087      -0.877


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.04951347 eV

  energy  without entropy=    -1437.03266422  energy(sigma->0) =    -1437.04389705
 
 d Force =-0.1634779E+00[-0.301E+00,-0.257E-01]  d Energy =-0.1637323E+00 0.254E-03
 d Force =-0.3041700E+01[-0.510E+01,-0.980E+00]  d Ewald  =-0.3041519E+01-0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.049513  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.650826 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5293: real time    0.6757
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4623.89       4589.44

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7377: real time   16.0853


--------------------------------------- Iteration   1845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0856
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7975: real time    3.7979
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9264: real time    3.9727

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1884996E+00  (-0.6854568E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6409169 magnetization 

  free energy =  -0.143686095318E+04  energy without entropy=  -0.143684887635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0671
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5947: real time    3.5950
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7232: real time    3.7549

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1042137E-01  (-0.1108751E-01)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6407792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.0982  2.0982  1.8846  1.8846  1.4404  1.4404  1.1576  1.1576  1.0372  0.8357
  0.8357  0.8971  0.8971  0.7007  0.7007  0.5508  0.5508  0.5871  0.5871  0.4048
  0.4048  0.4932  0.4932  0.5450  0.5198  0.4348  0.4348  0.2873  0.2873  0.3233
  0.3233  0.3715  0.3715  0.3666  0.3860  0.3860  0.3866

  free energy =  -0.143687137456E+04  energy without entropy=  -0.143685931247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3798: real time    3.3802
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5179: real time    3.5425

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4689881E-03  (-0.6320431E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6415653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.0436  2.0436  1.9497  1.9497  1.4478  1.4478  1.1613  1.1613  1.1063  0.8964
  0.8964  0.8940  0.8940  0.6802  0.6802  0.5135  0.5135  0.6306  0.6306  0.5525
  0.5525  0.3956  0.3956  0.5440  0.2699  0.3253  0.3253  0.3007  0.4359  0.4359
  0.4587  0.4587  0.3713  0.3713  0.3996  0.3996  0.3704  0.3704

  free energy =  -0.143687184355E+04  energy without entropy=  -0.143685999516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1845(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3667: real time    2.3669
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4292: real time    2.4615

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4294689E-04  (-0.7672432E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6415653 magnetization 

  free energy =  -0.143687188649E+04  energy without entropy=  -0.143685995931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.00694-17160.78762-17267.07051   -95.08045  -346.85703  -180.45900
  Hartree  2640.01177  2590.38806  2475.36860   -98.37873  -291.00164  -149.26353
  E(xc)   -3989.73261 -3990.50703 -3991.10938    -1.03131    -1.81241    -0.27110
  Local    2154.40888  2275.57555  2492.61944   187.69449   644.53174   330.60238
  n-local -2671.52927 -2671.52927 -2671.52927     0.00000     0.00000     0.00000
  augment  1408.97161  1408.97161  1408.97161     0.00000     0.00000     0.00000
  Kinetic 10495.36400 10497.67142 10504.11512     8.32000    -4.03961    -0.01650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.14404   -25.84876   -24.26586     1.52399     0.82104     0.59225
  in kB     -20.70271   -18.36188   -17.23745     1.08258     0.58324     0.42071
  external pressure =      -18.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.13 kB
  Total+kin.    -4.712       1.636       2.674       0.331       2.115      -1.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.87188649 eV

  energy  without entropy=    -1436.85995931  energy(sigma->0) =    -1436.86791077
 
 d Force =-0.1770949E+00[-0.314E+00,-0.404E-01]  d Energy =-0.1776270E+00 0.532E-03
 d Force =-0.2576104E+01[-0.460E+01,-0.554E+00]  d Ewald  =-0.2575886E+01-0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.871886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.473199 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5380: real time    0.5989
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4625.72       4590.98

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5526: real time   15.8196


--------------------------------------- Iteration   1846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0652
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8333: real time    3.8336
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9634: real time    3.9891

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1976261E+00  (-0.6179301E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6490757 magnetization 

  free energy =  -0.143667421740E+04  energy without entropy=  -0.143666743638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1040
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6330: real time    3.6333
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7635: real time    3.8314

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1006240E-01  (-0.1072815E-01)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6473007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.1619  1.9857  1.9857  1.7607  1.6143  1.4535  1.4535  0.9660  0.9660  0.8364
  0.8364  0.7126  0.7126  0.7410  0.7410  0.5359  0.5359  0.4607  0.4607  0.5024
  0.5024  0.5384  0.5384  0.4864  0.2689  0.3159  0.3159  0.4110  0.4110  0.3794
  0.3794  0.3081  0.4060  0.3597  0.3597

  free energy =  -0.143668427980E+04  energy without entropy=  -0.143667731327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0681
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.4420: real time    3.4423
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5712: real time    3.6042

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4857869E-03  (-0.6109601E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6465279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.2317  1.9931  1.9931  1.7403  1.5139  1.5139  1.5671  0.9959  0.9959  0.8613
  0.8613  0.7061  0.7061  0.7280  0.7280  0.5743  0.5743  0.4954  0.4954  0.5551
  0.5551  0.4744  0.4744  0.4794  0.4794  0.2660  0.3104  0.3104  0.3816  0.3816
  0.4119  0.4119  0.4143  0.3181  0.3553  0.3553

  free energy =  -0.143668476559E+04  energy without entropy=  -0.143667788466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1846(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0662
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.3201: real time    2.3203
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3832: real time    2.4132

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5660552E-04  (-0.7347610E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6465279 magnetization 

  free energy =  -0.143668482220E+04  energy without entropy=  -0.143667783732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5689: real time    0.5691
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.95356-17165.78627-17260.16817   -97.69687  -348.92959  -177.74910
  Hartree  2638.85520  2588.51797  2479.35542   -96.18349  -292.55070  -146.51995
  E(xc)   -3989.87844 -3990.65022 -3991.40970    -0.96075    -1.87784    -0.44982
  Local    2155.90255  2282.60189  2482.43647   187.06453   648.10375   325.82295
  n-local -2671.36077 -2671.36077 -2671.36077     0.00000     0.00000     0.00000
  augment  1408.90143  1408.90143  1408.90143     0.00000     0.00000     0.00000
  Kinetic 10495.47860 10498.55137 10504.40711     8.86389    -3.73466    -0.61291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.68646   -24.85606   -23.46970     1.08731     1.01096     0.49117
  in kB     -20.37766   -17.65671   -16.67189     0.77238     0.71814     0.34891
  external pressure =      -18.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.40 kB
  Total+kin.    -4.479       2.402       3.263       0.155       2.163      -1.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.68482220 eV

  energy  without entropy=    -1436.67783732  energy(sigma->0) =    -1436.68249390
 
 d Force =-0.1865474E+00[-0.322E+00,-0.507E-01]  d Energy =-0.1870643E+00 0.517E-03
 d Force =-0.1957216E+01[-0.394E+01, 0.301E-01]  d Ewald  =-0.1956944E+01-0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.684822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.286135 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5288: real time    0.5812
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4622.06       4591.12

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6428: real time   15.9309


--------------------------------------- Iteration   1847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0653
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.8497: real time    3.8523
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9772: real time    4.0065

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2002834E+00  (-0.4235856E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6530786 magnetization 

  free energy =  -0.143648448221E+04  energy without entropy=  -0.143648220925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0701
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6645: real time    3.6649
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8298

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7960889E-02  (-0.8664926E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6535940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.2204  1.9855  1.9855  1.5877  1.5877  1.5251  1.5251  1.2147  0.9798  0.9798
  0.9364  0.7843  0.7843  0.7390  0.7390  0.6763  0.6763  0.5210  0.5210  0.5623
  0.5623  0.4943  0.4943  0.4457  0.4457  0.3842  0.3842  0.3271  0.3271  0.2805
  0.4065  0.4065  0.4502  0.3142  0.3937  0.3937  0.3593  0.3593

  free energy =  -0.143649244310E+04  energy without entropy=  -0.143649036444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4596: real time    3.4602
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5985: real time    3.6256

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3435992E-03  (-0.4998602E-03)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6536925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.2288  1.9823  1.9823  1.6611  1.6611  1.5675  1.3577  1.3577  0.9844  0.9844
  0.9843  0.7999  0.7999  0.7726  0.7726  0.7062  0.7062  0.5236  0.5236  0.5702
  0.5702  0.4969  0.4969  0.4559  0.4559  0.2744  0.3947  0.3947  0.3370  0.3370
  0.4258  0.4258  0.3786  0.3786  0.4032  0.4032  0.3234  0.3556  0.3556

  free energy =  -0.143649278670E+04  energy without entropy=  -0.143649056191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1847(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0671
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1730: real time    2.1732
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2358: real time    2.2673

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3390658E-04  (-0.5324077E-04)
 number of electron     895.9999934 magnetization 
 augmentation part      199.6536925 magnetization 

  free energy =  -0.143649282060E+04  energy without entropy=  -0.143649067895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.81605-17170.86420-17253.02566  -100.66731  -351.05071  -175.04936
  Hartree  2636.65108  2586.94662  2483.68817   -94.41128  -294.51024  -143.74929
  E(xc)   -3990.03196 -3990.79674 -3991.70835    -0.90167    -1.93897    -0.62675
  Local    2159.44510  2289.45541  2471.78359   187.30892   652.13666   321.04365
  n-local -2671.32804 -2671.32804 -2671.32804     0.00000     0.00000     0.00000
  augment  1408.85799  1408.85799  1408.85799     0.00000     0.00000     0.00000
  Kinetic 10495.60375 10499.52898 10504.71629     9.38725    -3.35488    -1.20072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.24960   -23.83146   -22.64749     0.71589     1.28186     0.41753
  in kB     -20.06734   -16.92887   -16.08783     0.50854     0.91058     0.29660
  external pressure =      -17.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.93 kB
  Total+kin.    -4.259       3.185       3.877       0.025       2.256      -2.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.49282060 eV

  energy  without entropy=    -1436.49067895  energy(sigma->0) =    -1436.49210672
 
 d Force =-0.1916582E+00[-0.326E+00,-0.569E-01]  d Energy =-0.1920016E+00 0.343E-03
 d Force =-0.1202396E+01[-0.316E+01, 0.756E+00]  d Ewald  =-0.1202067E+01-0.329E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.492821  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.094133 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5325: real time    0.5895
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4622.62       4590.70

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5896: real time   15.8441


--------------------------------------- Iteration   1848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0664
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8018: real time    3.8021
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9309: real time    3.9584

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2002097E+00  (-0.4344909E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6628657 magnetization 

  free energy =  -0.143629257695E+04  energy without entropy=  -0.143629453935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6772: real time    3.6775
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8427

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7617390E-02  (-0.8274042E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6604132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.2675  1.9122  1.9122  1.8258  1.8258  1.2286  1.2286  1.0696  1.0696  0.6887
  0.6887  0.8039  0.8039  0.8107  0.6941  0.6941  0.4753  0.4753  0.5249  0.5249
  0.4984  0.4984  0.4166  0.4166  0.4439  0.4439  0.3613  0.3613  0.2941  0.3062
  0.3062  0.4194  0.3834  0.3834  0.3853  0.3590

  free energy =  -0.143630019434E+04  energy without entropy=  -0.143630219782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0711
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.2548: real time    3.2551
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.3816: real time    3.4186

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3443588E-03  (-0.4460849E-03)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6616747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.3850  1.9354  1.9354  1.8329  1.8329  1.2376  1.2376  1.1333  1.1333  0.8479
  0.8479  0.6911  0.6911  0.7971  0.6947  0.6947  0.5407  0.5407  0.4707  0.4707
  0.5181  0.5181  0.4331  0.4331  0.4414  0.4414  0.3127  0.3127  0.2872  0.3735
  0.3735  0.3671  0.3671  0.4186  0.3817  0.3865  0.3865

  free energy =  -0.143630053870E+04  energy without entropy=  -0.143630240161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1848(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3243: real time    2.3246
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3954: real time    2.4190

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3063067E-04  (-0.5316139E-04)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6616747 magnetization 

  free energy =  -0.143630056933E+04  energy without entropy=  -0.143630237999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.72318-17175.95537-17245.69356  -103.91482  -353.10892  -172.37055
  Hartree  2633.19449  2585.28359  2487.89856   -93.22353  -296.38943  -140.99063
  E(xc)   -3990.19058 -3990.94267 -3992.00140    -0.85355    -1.99433    -0.80525
  Local    2165.27065  2296.33851  2461.02785   188.58960   655.97486   316.26592
  n-local -2671.46451 -2671.46451 -2671.46451     0.00000     0.00000     0.00000
  augment  1408.84435  1408.84435  1408.84435     0.00000     0.00000     0.00000
  Kinetic 10495.78716 10500.60421 10505.10316     9.87687    -2.90663    -1.74897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.91311   -22.92337   -21.91703     0.47457     1.57556     0.35054
  in kB     -19.82830   -16.28380   -15.56894     0.33711     1.11921     0.24901
  external pressure =      -17.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.40 kB
  Total+kin.    -4.104       3.878       4.431      -0.018       2.354      -2.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30056933 eV

  energy  without entropy=    -1436.30237999  energy(sigma->0) =    -1436.30117288
 
 d Force =-0.1920869E+00[-0.326E+00,-0.583E-01]  d Energy =-0.1922513E+00 0.164E-03
 d Force =-0.3343200E+00[-0.227E+01, 0.160E+01]  d Ewald  =-0.3339348E+00-0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.300569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.901882 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5561: real time    0.6426
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36846.28 KBytes
  max/ min on nodes  :       4623.61       4588.88

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5060: real time   15.7904


--------------------------------------- Iteration   1849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0686
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7576: real time    3.7579
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8862: real time    3.9154

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1949865E+00  (-0.4106131E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6723456 magnetization 

  free energy =  -0.143610555221E+04  energy without entropy=  -0.143610987167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0905
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6730: real time    3.6733
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8110: real time    3.8581

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6531711E-02  (-0.7119855E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6693316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.3561  1.9673  1.9673  1.8276  1.8276  1.3192  1.3192  1.1516  1.1516  0.9254
  0.9254  0.7762  0.7762  0.6641  0.6641  0.7387  0.6456  0.6456  0.4511  0.4511
  0.5577  0.5577  0.5099  0.5099  0.4372  0.4372  0.2618  0.3588  0.3588  0.4222
  0.4222  0.4380  0.3971  0.3971  0.3406  0.3406  0.3352  0.3557  0.3774

  free energy =  -0.143611208393E+04  energy without entropy=  -0.143611665574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0698
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3355: real time    3.3357
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4748: real time    3.5003

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2768872E-03  (-0.3852876E-03)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6698489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.2133  2.2133  1.8809  1.6526  1.6526  1.2614  1.2614  1.1643  1.1643  0.9205
  0.9205  0.6152  0.6152  0.6147  0.6147  0.6523  0.6523  0.4460  0.4460  0.5135
  0.5135  0.4769  0.4769  0.2928  0.2928  0.3477  0.3477  0.4587  0.3332  0.3870
  0.3870  0.4258  0.4258  0.3984  0.3984

  free energy =  -0.143611236081E+04  energy without entropy=  -0.143611664968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1849(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0676
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1478: real time    2.1480
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2200: real time    2.2432

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2099623E-04  (-0.4301666E-04)
 number of electron     896.0000277 magnetization 
 augmentation part      199.6698489 magnetization 

  free energy =  -0.143611238181E+04  energy without entropy=  -0.143611687304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.80396-17180.98755-17238.20285  -107.35638  -354.99097  -169.72219
  Hartree  2628.74466  2583.70190  2492.60138   -92.39134  -298.34845  -138.19993
  E(xc)   -3990.36104 -3991.08335 -3992.29587    -0.81358    -2.03974    -0.97857
  Local    2173.28653  2303.09430  2449.63939   190.59801   659.71602   311.46618
  n-local -2671.66430 -2671.66430 -2671.66430     0.00000     0.00000     0.00000
  augment  1408.84193  1408.84193  1408.84193     0.00000     0.00000     0.00000
  Kinetic 10495.97015 10501.64897 10505.56274    10.30531    -2.40085    -2.27037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.61751   -22.07957   -21.14905     0.34202     1.93600     0.29512
  in kB     -19.61832   -15.68440   -15.02340     0.24296     1.37525     0.20964
  external pressure =      -16.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.85 kB
  Total+kin.    -3.971       4.517       5.016       0.006       2.493      -2.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.11238181 eV

  energy  without entropy=    -1436.11687304  energy(sigma->0) =    -1436.11387889
 
 d Force =-0.1878895E+00[-0.321E+00,-0.551E-01]  d Energy =-0.1881875E+00 0.298E-03
 d Force = 0.6216032E+00[-0.130E+01, 0.254E+01]  d Ewald  = 0.6220418E+00-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.112382  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.713694 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5300: real time    0.5776
    FEWALD:  cpu time    0.0079: real time    0.0085

 real space projection operators:
  total allocation   :      36841.22 KBytes
  max/ min on nodes  :       4624.88       4582.97

    ORTHCH:  cpu time    0.2498: real time    0.2498
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3359: real time   15.6072


--------------------------------------- Iteration   1850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0729
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.7324: real time    3.7328
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8640: real time    3.8969

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1865373E+00  (-0.3894653E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.6783579 magnetization 

  free energy =  -0.143592582355E+04  energy without entropy=  -0.143593094473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.1768
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6337: real time    3.6342
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.9074

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6458906E-02  (-0.7054380E-02)
 number of electron     896.0000392 magnetization 
 augmentation part      199.6764194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2162  2.2162  1.9780  1.6736  1.6736  1.3299  1.2717  1.2717  1.0374  0.9328
  0.9328  0.8697  0.8697  0.6073  0.6073  0.5853  0.5853  0.6338  0.5097  0.5097
  0.4332  0.4332  0.4610  0.4610  0.2906  0.3146  0.3146  0.4002  0.4002  0.4425
  0.4425  0.4008  0.4008  0.3717  0.3717  0.3541  0.3749

  free energy =  -0.143593228246E+04  energy without entropy=  -0.143593720729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0674
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.3272: real time    3.3275
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4595: real time    3.4904

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2886429E-03  (-0.3825301E-03)
 number of electron     896.0000392 magnetization 
 augmentation part      199.6767061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1701  2.1536  2.1536  1.6889  1.6889  1.3586  1.2902  1.2902  1.0102  0.9763
  0.9763  0.8978  0.8978  0.8116  0.5772  0.5772  0.6058  0.6058  0.5272  0.5272
  0.4123  0.4123  0.2432  0.4484  0.4484  0.4662  0.4363  0.4363  0.3851  0.3851
  0.4184  0.4184  0.3627  0.3627  0.3126  0.3388  0.3680  0.3680

  free energy =  -0.143593257110E+04  energy without entropy=  -0.143593755841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1850(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0651
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1503: real time    2.1505
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2134: real time    2.2424

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2736691E-04  (-0.4201363E-04)
 number of electron     896.0000392 magnetization 
 augmentation part      199.6767061 magnetization 

  free energy =  -0.143593259847E+04  energy without entropy=  -0.143593754812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5629: real time    0.5630
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.18196-17185.88140-17230.56419  -110.90528  -356.58753  -167.11147
  Hartree  2623.01949  2582.45987  2497.38577   -92.12948  -300.10020  -135.47104
  E(xc)   -3990.54095 -3991.21313 -3992.58404    -0.78416    -2.07813    -1.14723
  Local    2183.84801  2309.34580  2437.98312   193.49071   662.91883   306.72026
  n-local -2671.97182 -2671.97182 -2671.97182     0.00000     0.00000     0.00000
  augment  1408.84367  1408.84367  1408.84367     0.00000     0.00000     0.00000
  Kinetic 10496.17500 10502.64572 10506.10815    10.67589    -1.83289    -2.74412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.44003   -21.40278   -20.43082     0.34769     2.32007     0.24639
  in kB     -19.49225   -15.20364   -14.51320     0.24698     1.64808     0.17503
  external pressure =      -16.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.23 kB
  Total+kin.    -3.913       5.029       5.566       0.114       2.647      -3.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93259847 eV

  energy  without entropy=    -1435.93754812  energy(sigma->0) =    -1435.93424835
 
 d Force =-0.1794835E+00[-0.312E+00,-0.472E-01]  d Energy =-0.1797833E+00 0.300E-03
 d Force = 0.1632252E+01[-0.280E+00, 0.354E+01]  d Ewald  = 0.1632746E+01-0.493E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.932598  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.533911 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5317: real time    0.5783
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36837.00 KBytes
  max/ min on nodes  :       4625.30       4581.28

    ORTHCH:  cpu time    0.2524: real time    0.2525
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2566: real time   15.5987


--------------------------------------- Iteration   1851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0873
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7323: real time    3.7327
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8626: real time    3.9114

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1744846E+00  (-0.3591790E-02)
 number of electron     896.0000332 magnetization 
 augmentation part      199.6863737 magnetization 

  free energy =  -0.143575808654E+04  energy without entropy=  -0.143576161996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0662
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.5886: real time    3.5889
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7279: real time    3.7510

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6693864E-02  (-0.7308835E-02)
 number of electron     896.0000332 magnetization 
 augmentation part      199.6846211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.1872  2.1960  2.1960  1.6524  1.6524  1.3823  1.1904  1.0172  1.0172  1.0564
  0.9806  0.9806  0.7586  0.7586  0.5616  0.5616  0.5285  0.5285  0.4674  0.4674
  0.5202  0.5202  0.4412  0.4412  0.2486  0.3587  0.3587  0.3137  0.3137  0.4293
  0.4293  0.3204  0.3462  0.3939  0.3939

  free energy =  -0.143576478041E+04  energy without entropy=  -0.143576834982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0650
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.3992: real time    3.3997
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5296: real time    3.5593

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3024954E-03  (-0.4005134E-03)
 number of electron     896.0000332 magnetization 
 augmentation part      199.6854757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1975  2.1975  2.1677  1.7083  1.4113  1.4113  1.4229  1.0326  1.0326  1.0531
  1.0531  0.8889  0.8239  0.8239  0.5607  0.5607  0.4995  0.4995  0.5460  0.5460
  0.3985  0.3985  0.4940  0.4940  0.4331  0.4331  0.2744  0.3083  0.3083  0.3609
  0.3609  0.4383  0.3965  0.3965  0.3483  0.3821

  free energy =  -0.143576508290E+04  energy without entropy=  -0.143576876458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1851(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0652
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1094: real time    2.1096
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1819: real time    2.2028

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1952735E-04  (-0.4003022E-04)
 number of electron     896.0000332 magnetization 
 augmentation part      199.6854757 magnetization 

  free energy =  -0.143576510243E+04  energy without entropy=  -0.143576881138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.2049: real time    0.2049
    FORCOR:  cpu time    0.0662: real time    0.0662
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.97111-17190.54913-17222.77213  -114.47217  -357.79531  -164.54323
  Hartree  2615.94687  2581.31620  2502.40440   -92.31288  -301.57062  -132.75771
  E(xc)   -3990.71681 -3991.32175 -3992.84960    -0.75971    -2.10632    -1.30405
  Local    2197.15869  2315.22045  2425.92300   197.07184   665.42167   302.02539
  n-local -2672.39056 -2672.39056 -2672.39056     0.00000     0.00000     0.00000
  augment  1408.86999  1408.86999  1408.86999     0.00000     0.00000     0.00000
  Kinetic 10496.39249 10503.55169 10506.75984    10.95960    -1.22029    -3.18727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.34193   -20.93459   -19.68654     0.48668     2.72913     0.23313
  in kB     -19.42256   -14.87106   -13.98450     0.34572     1.93866     0.16560
  external pressure =      -16.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.54 kB
  Total+kin.    -3.898       5.385       6.135       0.298       2.822      -3.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76510243 eV

  energy  without entropy=    -1435.76881138  energy(sigma->0) =    -1435.76633875
 
 d Force =-0.1672225E+00[-0.299E+00,-0.358E-01]  d Energy =-0.1674960E+00 0.274E-03
 d Force = 0.2664315E+01[ 0.750E+00, 0.458E+01]  d Ewald  = 0.2664839E+01-0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.765102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.366415 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5237: real time    0.6044
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36845.58 KBytes
  max/ min on nodes  :       4630.64       4580.30

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2685: real time   15.5311


--------------------------------------- Iteration   1852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0636
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7441: real time    3.7445
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8769: real time    3.9007

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1584979E+00  (-0.3322736E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6961238 magnetization 

  free energy =  -0.143560658496E+04  energy without entropy=  -0.143560775466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.1718
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5899: real time    3.5903
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7320: real time    3.8581

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6602291E-02  (-0.7169948E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6914249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.1992  2.1992  1.9894  1.9530  1.4432  1.4432  1.3710  1.1366  1.1366  1.0320
  1.0320  0.9168  0.9168  0.8842  0.5297  0.5297  0.6264  0.6264  0.4856  0.4856
  0.5262  0.5262  0.2797  0.2797  0.5105  0.5105  0.4215  0.4215  0.3742  0.3742
  0.4508  0.4234  0.4234  0.3116  0.3116  0.4266  0.3439  0.3591

  free energy =  -0.143561318725E+04  energy without entropy=  -0.143561429417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0641
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3709: real time    3.3788
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5035: real time    3.5396

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3009343E-03  (-0.3961688E-03)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6935410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2148  2.2148  1.9777  1.9777  1.4435  1.4435  1.3668  1.2092  1.2092  1.0567
  1.0567  0.9218  0.9218  0.8876  0.5342  0.5342  0.7200  0.7200  0.4954  0.4954
  0.5593  0.5593  0.4669  0.4669  0.4299  0.4299  0.2820  0.2820  0.4355  0.4355
  0.3634  0.3634  0.3123  0.3123  0.4339  0.4339  0.4490  0.3543  0.3654

  free energy =  -0.143561348818E+04  energy without entropy=  -0.143561464709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1852(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1434: real time    2.1437
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2167: real time    2.2428

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2157259E-04  (-0.4335503E-04)
 number of electron     896.0000173 magnetization 
 augmentation part      199.6935410 magnetization 

  free energy =  -0.143561350975E+04  energy without entropy=  -0.143561461330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5584: real time    0.5585
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.26908-17194.89626-17214.80524  -117.96602  -358.52143  -162.02021
  Hartree  2607.35487  2580.44355  2507.53223   -92.94557  -302.70044  -130.06856
  E(xc)   -3990.89149 -3991.40364 -3993.09568    -0.73681    -2.12022    -1.44927
  Local    2213.42172  2320.42563  2413.49498   201.26525   667.10162   297.38135
  n-local -2672.85897 -2672.85897 -2672.85897     0.00000     0.00000     0.00000
  augment  1408.91037  1408.91037  1408.91037     0.00000     0.00000     0.00000
  Kinetic 10496.63798 10504.30367 10507.51221    11.13944    -0.58306    -3.59654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.32608   -20.70712   -18.94158     0.75630     3.17647     0.24677
  in kB     -19.41130   -14.70947   -13.45531     0.53724     2.25643     0.17530
  external pressure =      -15.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.78 kB
  Total+kin.    -3.928       5.561       6.701       0.551       3.029      -3.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61350975 eV

  energy  without entropy=    -1435.61461330  energy(sigma->0) =    -1435.61387760
 
 d Force =-0.1511851E+00[-0.282E+00,-0.206E-01]  d Energy =-0.1515927E+00 0.408E-03
 d Force = 0.3677866E+01[ 0.175E+01, 0.560E+01]  d Ewald  = 0.3678411E+01-0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0946


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.613510  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.214822 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5210: real time    0.5683
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4633.17       4575.52

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2701: real time   15.5897


--------------------------------------- Iteration   1853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0713
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7951: real time    3.7954
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9244: real time    3.9574

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1398322E+00  (-0.3415741E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7039003 magnetization 

  free energy =  -0.143547365593E+04  energy without entropy=  -0.143547185896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6774: real time    3.6777
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8081: real time    3.8431

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7109191E-02  (-0.7702444E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.6985032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1232  2.1232  1.9728  1.8824  1.4706  1.4706  1.4176  1.0713  1.0713  0.9437
  0.9437  0.8634  0.8634  0.7641  0.5595  0.5595  0.5800  0.5800  0.4733  0.4733
  0.5373  0.5373  0.4324  0.4324  0.2573  0.2573  0.3574  0.3574  0.3092  0.3310
  0.3310  0.4768  0.4306  0.4306  0.3894  0.4022

  free energy =  -0.143548076512E+04  energy without entropy=  -0.143547901588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0747
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3543: real time    3.3546
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4985: real time    3.5242

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2945679E-03  (-0.4084738E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7001764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1007  2.1007  1.9743  1.7561  1.7561  1.4752  1.4752  1.0721  1.0721  0.9812
  0.9812  0.8361  0.8361  0.7575  0.6982  0.6982  0.5814  0.5814  0.4699  0.4699
  0.4544  0.4544  0.5053  0.5053  0.4245  0.4245  0.2622  0.2622  0.3629  0.3629
  0.4659  0.4136  0.4136  0.3097  0.3307  0.3512  0.3827

  free energy =  -0.143548105969E+04  energy without entropy=  -0.143547927604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1853(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1782: real time    2.1784
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2424: real time    2.2726

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2659992E-04  (-0.4348691E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7001764 magnetization 

  free energy =  -0.143548108629E+04  energy without entropy=  -0.143547936105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.15260-17198.82111-17206.63139  -121.29626  -358.68803  -159.54407
  Hartree  2597.52169  2579.93917  2512.72456   -93.82411  -303.70856  -127.29169
  E(xc)   -3991.06676 -3991.46053 -3993.32220    -0.71533    -2.11588    -1.57766
  Local    2232.49166  2324.80994  2400.73173   205.76887   668.10229   292.67680
  n-local -2673.35876 -2673.35876 -2673.35876     0.00000     0.00000     0.00000
  augment  1408.95629  1408.95629  1408.95629     0.00000     0.00000     0.00000
  Kinetic 10496.87329 10504.84410 10508.32193    11.22380     0.04959    -3.97565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.36666   -20.72239   -18.20931     1.15698     3.63940     0.28774
  in kB     -19.44013   -14.72032   -12.93513     0.82187     2.58528     0.20440
  external pressure =      -15.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.94 kB
  Total+kin.    -3.982       5.558       7.252       0.871       3.259      -3.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.48108629 eV

  energy  without entropy=    -1435.47936105  energy(sigma->0) =    -1435.48051121
 
 d Force =-0.1320886E+00[-0.262E+00,-0.208E-02]  d Energy =-0.1324235E+00 0.335E-03
 d Force = 0.4633852E+01[ 0.269E+01, 0.658E+01]  d Ewald  = 0.4634425E+01-0.574E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.481086  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.082399 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5372: real time    0.5981
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36838.12 KBytes
  max/ min on nodes  :       4632.75       4573.12

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4421: real time   15.6991


--------------------------------------- Iteration   1854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7586: real time    3.7589
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8878: real time    3.9151

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1182554E+00  (-0.3392165E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7077203 magnetization 

  free energy =  -0.143536280427E+04  energy without entropy=  -0.143535894219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.0819
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6986: real time    3.6989
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8486: real time    3.8756

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6890778E-02  (-0.7505505E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7047708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.1396  2.1396  2.0843  1.8415  1.5850  1.5850  1.4832  1.0749  1.0749  1.0985
  1.0985  0.8756  0.8756  0.8292  0.8292  0.8027  0.4887  0.4887  0.5628  0.5628
  0.4807  0.4807  0.5405  0.5405  0.2573  0.2573  0.4312  0.4312  0.3667  0.3667
  0.4126  0.4126  0.3027  0.3215  0.3554  0.3554  0.4477  0.4105  0.4105

  free energy =  -0.143536969505E+04  energy without entropy=  -0.143536583357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3466: real time    3.3469
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4848: real time    3.5072

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2934969E-03  (-0.4024552E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7054557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.1451  2.1451  1.9207  1.9207  1.7165  1.2933  1.2180  1.2180  0.9868  0.9868
  1.0159  0.8418  0.8418  0.7018  0.7018  0.6759  0.4869  0.4869  0.4882  0.4882
  0.3679  0.3679  0.2331  0.4159  0.4159  0.4668  0.4357  0.4357  0.3554  0.3554
  0.4077  0.3148  0.3594  0.3594  0.3379

  free energy =  -0.143536998854E+04  energy without entropy=  -0.143536609895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1854(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0656
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1759: real time    2.1762
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2391: real time    2.2693

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2275826E-04  (-0.4567482E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7054557 magnetization 

  free energy =  -0.143537001130E+04  energy without entropy=  -0.143536606063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17133.66743-17202.21896-17198.21281  -124.37195  -358.23460  -157.11533
  Hartree  2586.42237  2579.85710  2518.11664   -95.00103  -304.08605  -124.53676
  E(xc)   -3991.23778 -3991.49386 -3993.51945    -0.68858    -2.08974    -1.68730
  Local    2254.34436  2328.14365  2387.41031   210.54271   667.85096   288.04527
  n-local -2673.89143 -2673.89143 -2673.89143     0.00000     0.00000     0.00000
  augment  1409.00371  1409.00371  1409.00371     0.00000     0.00000     0.00000
  Kinetic 10497.11837 10505.16082 10509.16834    11.19255     0.65429    -4.34112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.53932   -21.07045   -17.55617     1.67369     4.09487     0.36475
  in kB     -19.56278   -14.96757   -12.47117     1.18892     2.90883     0.25910
  external pressure =      -15.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.98 kB
  Total+kin.    -4.113       5.311       7.738       1.245       3.497      -3.829


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.37001130 eV

  energy  without entropy=    -1435.36606063  energy(sigma->0) =    -1435.36869441
 
 d Force =-0.1107238E+00[-0.240E+00, 0.188E-01]  d Energy =-0.1110750E+00 0.351E-03
 d Force = 0.5493705E+01[ 0.352E+01, 0.746E+01]  d Ewald  = 0.5494272E+01-0.567E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.370011  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.971324 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5325: real time    0.5800
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4631.34       4576.36

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4191: real time   15.6449


--------------------------------------- Iteration   1855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0643
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7456: real time    3.7460
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8789: real time    3.9041

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9656232E-01  (-0.4113694E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.7130068 magnetization 

  free energy =  -0.143527342623E+04  energy without entropy=  -0.143526881042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0648
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6305: real time    3.6309
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7923

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7454465E-02  (-0.8023494E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.7073903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.2011  2.0932  2.0932  1.7915  1.7915  1.2962  1.1828  1.1828  1.0858  1.0858
  1.1057  0.8772  0.8772  0.7411  0.7411  0.6693  0.4387  0.4387  0.4708  0.4708
  0.4231  0.4231  0.4933  0.4933  0.2358  0.4562  0.4562  0.3530  0.3530  0.4741
  0.4086  0.4086  0.4100  0.2996  0.3232  0.3554  0.3554

  free energy =  -0.143528088069E+04  energy without entropy=  -0.143527636449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0659
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.2894: real time    3.2898
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4242: real time    3.4543

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2981758E-03  (-0.4372391E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.7085665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.2459  2.0973  2.0973  1.8170  1.8170  1.2750  1.2750  1.1950  1.1950  1.0600
  1.0600  0.8658  0.8658  0.7420  0.7420  0.4648  0.4648  0.6833  0.4852  0.4852
  0.5122  0.5122  0.2284  0.3837  0.3837  0.5000  0.5000  0.4230  0.4230  0.3498
  0.3498  0.2998  0.3066  0.4255  0.4002  0.4002  0.3577  0.3668

  free energy =  -0.143528117887E+04  energy without entropy=  -0.143527656339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1855(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1777: real time    2.1779
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2406: real time    2.2712

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2474307E-04  (-0.4296748E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.7085665 magnetization 

  free energy =  -0.143528120361E+04  energy without entropy=  -0.143527668762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.82375-17204.98586-17189.50877  -127.10344  -357.12097  -154.73664
  Hartree  2573.94270  2579.87337  2523.79981   -96.32271  -303.88622  -121.85969
  E(xc)   -3991.40657 -3991.50319 -3993.69247    -0.65730    -2.03930    -1.77149
  Local    2279.10867  2330.65831  2373.32970   215.29807   666.36120   283.54706
  n-local -2674.41265 -2674.41265 -2674.41265     0.00000     0.00000     0.00000
  augment  1409.03345  1409.03345  1409.03345     0.00000     0.00000     0.00000
  Kinetic 10497.36356 10505.23119 10510.05935    11.06765     1.20622    -4.70374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.82607   -21.73686   -17.02305     2.28226     4.52093     0.47550
  in kB     -19.76648   -15.44095   -12.09247     1.62123     3.21148     0.33777
  external pressure =      -15.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.88 kB
  Total+kin.    -4.307       4.834       8.128       1.654       3.732      -3.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28120361 eV

  energy  without entropy=    -1435.27668762  energy(sigma->0) =    -1435.27969828
 
 d Force =-0.8831733E-01[-0.218E+00, 0.412E-01]  d Energy =-0.8880769E-01 0.490E-03
 d Force = 0.6218695E+01[ 0.421E+01, 0.823E+01]  d Ewald  = 0.6219252E+01-0.557E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.281204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.882516 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5396: real time    0.5919
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36845.02 KBytes
  max/ min on nodes  :       4632.47       4572.28

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2762: real time   15.5144


--------------------------------------- Iteration   1856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0676
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7813: real time    3.7816
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9115: real time    3.9395

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7431692E-01  (-0.3857334E-02)
 number of electron     895.9999660 magnetization 
 augmentation part      199.7130519 magnetization 

  free energy =  -0.143520686195E+04  energy without entropy=  -0.143520346315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0695
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6559: real time    3.6563
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8198

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6864130E-02  (-0.7449511E-02)
 number of electron     895.9999660 magnetization 
 augmentation part      199.7115396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.3098  2.1390  2.1390  2.0190  1.2605  1.2605  1.2225  1.2225  1.0417  0.8219
  0.8219  0.8170  0.6959  0.6959  0.7036  0.7036  0.4491  0.4491  0.2479  0.2479
  0.4855  0.4855  0.3836  0.3836  0.4201  0.4201  0.5191  0.3373  0.3373  0.4287
  0.4287  0.3265  0.3584  0.3991  0.4193

  free energy =  -0.143521372608E+04  energy without entropy=  -0.143521037860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3830: real time    3.3833
       DOS:  cpu time    0.0020: real time    1.0493
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5120: real time    4.5910

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3057361E-03  (-0.4024695E-03)
 number of electron     895.9999660 magnetization 
 augmentation part      199.7111371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.3125  2.1455  2.1455  2.0206  1.3074  1.3074  1.2393  1.2393  0.9984  0.8712
  0.8712  0.8208  0.7589  0.7589  0.6639  0.6639  0.3934  0.3934  0.4650  0.4650
  0.5275  0.5275  0.4425  0.4425  0.5204  0.2470  0.2838  0.3774  0.3774  0.3293
  0.3465  0.3465  0.3731  0.3731  0.4291  0.3947

  free energy =  -0.143521403181E+04  energy without entropy=  -0.143521066895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1856(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.4041
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1475: real time    2.1477
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2230: real time    2.5799

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1967828E-04  (-0.4054509E-04)
 number of electron     895.9999660 magnetization 
 augmentation part      199.7111371 magnetization 

  free energy =  -0.143521405149E+04  energy without entropy=  -0.143521066931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5511: real time    0.5514
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.59184-17207.02250-17180.47958  -129.40194  -355.32577  -152.41419
  Hartree  2560.46758  2580.33061  2529.94824   -97.80201  -303.26825  -119.24433
  E(xc)   -3991.55627 -3991.47923 -3993.82206    -0.61938    -1.96115    -1.83666
  Local    2306.45930  2332.02065  2358.39589   219.94855   663.79326   279.13569
  n-local -2674.91897 -2674.91897 -2674.91897     0.00000     0.00000     0.00000
  augment  1409.09031  1409.09031  1409.09031     0.00000     0.00000     0.00000
  Kinetic 10497.60089 10505.08601 10510.95420    10.86428     1.65709    -5.04753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.08047   -22.52459   -16.46344     2.98950     4.89517     0.59297
  in kB     -19.94719   -16.00053   -11.69494     2.12362     3.47733     0.42122
  external pressure =      -15.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.78 kB
  Total+kin.    -4.461       4.266       8.522       2.103       3.950      -3.927


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.21405149 eV

  energy  without entropy=    -1435.21066931  energy(sigma->0) =    -1435.21292410
 
 d Force =-0.6642318E-01[-0.196E+00, 0.635E-01]  d Energy =-0.6715212E-01 0.729E-03
 d Force = 0.6774919E+01[ 0.473E+01, 0.882E+01]  d Ewald  = 0.6775455E+01-0.536E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.214051  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.815364 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5317: real time    0.5856
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4635.98       4573.97

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3970: real time   17.0021


--------------------------------------- Iteration   1857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0660
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7470: real time    3.7474
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8767: real time    3.9035

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5445882E-01  (-0.4147914E-02)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7182815 magnetization 

  free energy =  -0.143515957299E+04  energy without entropy=  -0.143515865952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0816
    SETDIJ:  cpu time    0.0252: real time    0.0266
     EDDAV:  cpu time    3.6821: real time    3.6824
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8114: real time    3.8599

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7626301E-02  (-0.8209167E-02)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7125633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2424  2.1293  2.1293  2.0227  1.3247  1.3247  1.2355  1.1946  1.1946  0.9497
  0.9497  0.8051  0.8051  0.8242  0.7274  0.7274  0.4257  0.4257  0.5363  0.5363
  0.5806  0.5806  0.2354  0.4252  0.4252  0.3012  0.3012  0.5128  0.4718  0.4718
  0.4247  0.4247  0.3183  0.3662  0.3662  0.3705  0.3969  0.3969

  free energy =  -0.143516719929E+04  energy without entropy=  -0.143516635993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0670
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4107: real time    3.4110
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5410: real time    3.5723

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3534559E-03  (-0.4240155E-03)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7135881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2440  2.1238  2.1238  2.0380  1.3243  1.3243  1.0742  1.0742  1.2906  1.1756
  1.1756  0.8210  0.8210  0.8215  0.7212  0.7212  0.6988  0.6988  0.4358  0.4358
  0.5000  0.5000  0.2485  0.4048  0.4048  0.4814  0.4814  0.5134  0.3209  0.3209
  0.4605  0.3186  0.4079  0.4079  0.3545  0.3545  0.3724  0.3724  0.4140

  free energy =  -0.143516755275E+04  energy without entropy=  -0.143516675137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1857(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0688
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1645: real time    2.1647
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2365: real time    2.2606

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2916862E-04  (-0.4329497E-04)
 number of electron     895.9999475 magnetization 
 augmentation part      199.7135881 magnetization 

  free energy =  -0.143516758191E+04  energy without entropy=  -0.143516681260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0433: real time    0.0434
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.89766-17208.24060-17171.08827  -131.18019  -352.84966  -150.15765
  Hartree  2545.78376  2581.34908  2536.50158   -99.34380  -302.03635  -116.77997
  E(xc)   -3991.68146 -3991.42324 -3993.90268    -0.57835    -1.85562    -1.88148
  Local    2336.51108  2331.97230  2342.59730   224.24620   659.93994   274.88555
  n-local -2675.40392 -2675.40392 -2675.40392     0.00000     0.00000     0.00000
  augment  1409.18257  1409.18257  1409.18257     0.00000     0.00000     0.00000
  Kinetic 10497.81047 10504.76775 10511.83558    10.61545     1.98271    -5.36797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.32664   -23.42754   -15.90933     3.75931     5.18103     0.69847
  in kB     -20.12206   -16.64194   -11.30132     2.67046     3.68038     0.49617
  external pressure =      -16.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.64 kB
  Total+kin.    -4.592       3.613       8.897       2.568       4.130      -3.923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.16758191 eV

  energy  without entropy=    -1435.16681260  energy(sigma->0) =    -1435.16732548
 
 d Force =-0.4607552E-01[-0.177E+00, 0.845E-01]  d Energy =-0.4646958E-01 0.394E-03
 d Force = 0.7131764E+01[ 0.503E+01, 0.923E+01]  d Ewald  = 0.7132274E+01-0.511E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.167582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.768894 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5396: real time    0.5960
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36835.17 KBytes
  max/ min on nodes  :       4635.84       4568.62

    ORTHCH:  cpu time    0.2551: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4309: real time   15.6827


--------------------------------------- Iteration   1858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7368: real time    3.7372
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8661: real time    3.8929

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3592270E-01  (-0.3887278E-02)
 number of electron     895.9999385 magnetization 
 augmentation part      199.7193138 magnetization 

  free energy =  -0.143513163005E+04  energy without entropy=  -0.143513384127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6565: real time    3.6568
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8198

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7289064E-02  (-0.7894831E-02)
 number of electron     895.9999385 magnetization 
 augmentation part      199.7138647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0847  2.0847  1.8717  1.8717  1.5109  1.5109  1.2836  1.2836  0.9684  0.9684
  0.8632  0.8632  0.7262  0.7262  0.7462  0.3855  0.3855  0.4864  0.4864  0.3781
  0.3781  0.5118  0.5118  0.5246  0.5141  0.5141  0.2714  0.2962  0.2962  0.3487
  0.4300  0.4300  0.4148  0.4148  0.3928  0.3928

  free energy =  -0.143513891911E+04  energy without entropy=  -0.143514149342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0648
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3508: real time    3.3511
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4791: real time    3.5090

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3177023E-03  (-0.4238565E-03)
 number of electron     895.9999385 magnetization 
 augmentation part      199.7150052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.0682  2.0682  1.9915  1.8622  1.5462  1.5462  1.2339  1.2339  0.9788  0.9788
  0.9026  0.9026  0.7205  0.7205  0.7607  0.6984  0.5386  0.5386  0.3886  0.3886
  0.4580  0.4580  0.3893  0.3893  0.5133  0.5133  0.2933  0.2933  0.4390  0.4390
  0.3860  0.3860  0.3209  0.3437  0.4405  0.3849  0.3849

  free energy =  -0.143513923682E+04  energy without entropy=  -0.143514163165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1858(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1357: real time    2.1359
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2077: real time    2.2294

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2356039E-04  (-0.4477138E-04)
 number of electron     895.9999385 magnetization 
 augmentation part      199.7150052 magnetization 

  free energy =  -0.143513926038E+04  energy without entropy=  -0.143514169714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5740: real time    0.5743
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.61979-17208.56789-17161.30335  -132.35311  -349.71461  -147.98200
  Hartree  2530.20922  2582.88154  2543.43734  -100.63491  -300.18235  -114.36896
  E(xc)   -3991.78788 -3991.34608 -3993.93907    -0.53168    -1.71984    -1.90378
  Local    2368.81946  2330.47530  2325.90369   227.74301   654.83788   270.70591
  n-local -2675.81611 -2675.81611 -2675.81611     0.00000     0.00000     0.00000
  augment  1409.28597  1409.28597  1409.28597     0.00000     0.00000     0.00000
  Kinetic 10497.98118 10504.29975 10512.65043    10.33507     2.13732    -5.66613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.55942   -24.41899   -15.41259     4.55839     5.35839     0.78505
  in kB     -20.28742   -17.34623   -10.94846     3.23809     3.80637     0.55767
  external pressure =      -16.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.47 kB
  Total+kin.    -4.697       2.898       9.215       3.029       4.257      -3.890


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.13926038 eV

  energy  without entropy=    -1435.14169714  energy(sigma->0) =    -1435.14007263
 
 d Force =-0.2796066E-01[-0.159E+00, 0.103E+00]  d Energy =-0.2832154E-01 0.361E-03
 d Force = 0.7264085E+01[ 0.511E+01, 0.942E+01]  d Ewald  = 0.7264543E+01-0.457E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.139260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.740573 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5326: real time    0.5848
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4640.20       4572.98

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3086: real time   15.5455


--------------------------------------- Iteration   1859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0655
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7049: real time    3.7052
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8325: real time    3.8593

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2104559E-01  (-0.4085345E-02)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7188854 magnetization 

  free energy =  -0.143511819123E+04  energy without entropy=  -0.143512391875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0697
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6477: real time    3.6481
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7883: real time    3.8138

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8026474E-02  (-0.8645320E-02)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7147227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.0823  2.0823  1.9613  1.8585  1.7003  1.7003  1.1877  1.1877  1.0587  0.9962
  0.9962  0.8706  0.8706  0.9371  0.7306  0.7306  0.4831  0.4831  0.6374  0.6374
  0.3590  0.3590  0.3999  0.3999  0.4782  0.4782  0.5136  0.5136  0.3757  0.3757
  0.3106  0.3106  0.4646  0.4326  0.4326  0.3345  0.3345  0.3736  0.3736

  free energy =  -0.143512621770E+04  energy without entropy=  -0.143513178298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0692
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3929: real time    3.3932
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5313: real time    3.5559

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3129536E-03  (-0.4835853E-03)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7133486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.0808  2.0808  1.9223  1.6997  1.6997  1.6817  1.2005  1.2005  1.1211  1.1211
  0.9639  0.7133  0.7133  0.6409  0.6249  0.6249  0.4798  0.4798  0.3619  0.3619
  0.5125  0.5125  0.4617  0.4617  0.4613  0.4613  0.3108  0.3108  0.4208  0.4208
  0.4371  0.3980  0.3980  0.3573  0.3405

  free energy =  -0.143512653066E+04  energy without entropy=  -0.143513225754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1859(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0652
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2722: real time    2.2725
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3433: real time    2.3660

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2222502E-04  (-0.6507347E-04)
 number of electron     895.9999456 magnetization 
 augmentation part      199.7133486 magnetization 

  free energy =  -0.143512655288E+04  energy without entropy=  -0.143513211455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.58841-17207.95628-17151.09920  -132.83774  -345.96404  -145.90880
  Hartree  2513.95079  2584.87166  2550.77913  -101.82540  -297.86838  -111.81651
  E(xc)   -3991.88012 -3991.26309 -3993.93983    -0.48133    -1.55385    -1.90950
  Local    2403.01704  2327.53111  2308.24383   230.48468   648.67811   266.35071
  n-local -2676.13810 -2676.13810 -2676.13810     0.00000     0.00000     0.00000
  augment  1409.36591  1409.36591  1409.36591     0.00000     0.00000     0.00000
  Kinetic 10498.05417 10503.71008 10513.36669    10.05452     2.10512    -5.87724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.85019   -25.51019   -15.05305     5.39473     5.39696     0.83866
  in kB     -20.49397   -18.12137   -10.69305     3.83219     3.83378     0.59575
  external pressure =      -16.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.23 kB
  Total+kin.    -4.830       2.114       9.418       3.495       4.315      -3.836


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.12655288 eV

  energy  without entropy=    -1435.13211455  energy(sigma->0) =    -1435.12840677
 
 d Force =-0.1253388E-01[-0.145E+00, 0.120E+00]  d Energy =-0.1270750E-01 0.174E-03
 d Force = 0.7152248E+01[ 0.494E+01, 0.936E+01]  d Ewald  = 0.7152670E+01-0.421E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.126553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.727865 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5334: real time    0.5912
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4637.25       4574.53

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4417: real time   15.6982


--------------------------------------- Iteration   1860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0669
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7820: real time    3.7824
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9117: real time    3.9384

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.9472742E-02  (-0.4187838E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7165509 magnetization 

  free energy =  -0.143511705791E+04  energy without entropy=  -0.143512479541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0716
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6523: real time    3.6527
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7914: real time    3.8178

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8615480E-02  (-0.9212772E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7109707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.0750  2.0750  1.9599  1.7654  1.7654  1.6184  1.3350  1.3350  1.2045  1.2045
  1.0316  0.7933  0.7933  0.7279  0.5837  0.5837  0.5812  0.5812  0.4808  0.4808
  0.3598  0.3598  0.4571  0.4571  0.3183  0.3183  0.4533  0.4533  0.4778  0.4123
  0.4123  0.4316  0.4316  0.3944  0.3944  0.3496  0.3616

  free energy =  -0.143512567339E+04  energy without entropy=  -0.143513368035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0700
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3727: real time    3.3730
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5020: real time    3.5367

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3546265E-03  (-0.4832062E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7111067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.0730  2.0730  1.9340  1.8521  1.8521  1.6482  1.3599  1.3599  1.2050  1.2050
  0.9987  0.8022  0.8022  0.7214  0.6024  0.6024  0.5847  0.5847  0.4498  0.4498
  0.3774  0.3774  0.4944  0.4944  0.4090  0.4090  0.3201  0.3201  0.4632  0.4632
  0.4815  0.3194  0.4254  0.4254  0.4254  0.3854  0.3854  0.3578

  free energy =  -0.143512602802E+04  energy without entropy=  -0.143513402743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1860(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0700
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2416: real time    2.2419
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3061: real time    2.3396

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2134081E-04  (-0.5670923E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7111067 magnetization 

  free energy =  -0.143512604936E+04  energy without entropy=  -0.143513416874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0361: real time    0.0360
    FORNL :  cpu time    0.5591: real time    0.5596
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.58575-17206.38586-17140.45241  -132.55353  -341.65885  -143.96587
  Hartree  2496.90693  2587.22739  2558.77768  -102.68025  -294.77595  -109.43769
  E(xc)   -3991.95704 -3991.17966 -3993.90458    -0.42767    -1.35669    -1.89806
  Local    2438.92413  2323.15511  2289.27636   232.07351   641.21655   262.14876
  n-local -2676.38069 -2676.38069 -2676.38069     0.00000     0.00000     0.00000
  augment  1409.43269  1409.43269  1409.43269     0.00000     0.00000     0.00000
  Kinetic 10498.04588 10503.04142 10513.93227     9.79093     1.85770    -6.00022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.24532   -26.72108   -14.95016     6.20298     5.28276     0.84692
  in kB     -20.77465   -18.98154   -10.61997     4.40634     3.75266     0.60162
  external pressure =      -16.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.88 kB
  Total+kin.    -5.027       1.248       9.422       3.925       4.293      -3.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.12604936 eV

  energy  without entropy=    -1435.13416874  energy(sigma->0) =    -1435.12875582
 
 d Force =-0.1119853E-03[-0.133E+00, 0.133E+00]  d Energy =-0.5035194E-03 0.392E-03
 d Force = 0.6779982E+01[ 0.451E+01, 0.905E+01]  d Ewald  = 0.6780348E+01-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.126049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.727362 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5332: real time    0.5869
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4641.05       4573.97

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4658: real time   15.7109


--------------------------------------- Iteration   1861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7342: real time    3.7345
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.8938

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1446005E-02  (-0.4688119E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7109835 magnetization 

  free energy =  -0.143512458202E+04  energy without entropy=  -0.143513435646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0683
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6406: real time    3.6410
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.8042

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9769906E-02  (-0.1037312E-01)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7037170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.0920  2.0920  1.9289  1.9289  1.3254  1.3254  1.3550  1.3550  1.3563  1.2183
  0.7259  0.7259  0.7210  0.7210  0.5566  0.5566  0.5052  0.5052  0.2324  0.3687
  0.3687  0.5436  0.4422  0.4422  0.2895  0.4601  0.4601  0.4258  0.4258  0.3623
  0.3623  0.3762  0.3762  0.4066  0.4462

  free energy =  -0.143513435192E+04  energy without entropy=  -0.143514373484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0662
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3554: real time    3.3557
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4933: real time    3.5176

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3829677E-03  (-0.5396415E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7066682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1081  2.1081  1.9194  1.9194  1.4126  1.4126  1.3799  1.3212  1.3212  1.1655
  0.7315  0.7315  0.7591  0.7591  0.5434  0.5434  0.6063  0.6063  0.3658  0.3658
  0.2499  0.4413  0.4413  0.4824  0.4824  0.2852  0.4445  0.4445  0.4108  0.4108
  0.3579  0.3579  0.3774  0.3774  0.4095  0.4632

  free energy =  -0.143513473489E+04  energy without entropy=  -0.143514437308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1861(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0778
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2426: real time    2.2429
       DOS:  cpu time    0.0019: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.3038: real time    2.3498

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3693841E-04  (-0.5584814E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7066682 magnetization 

  free energy =  -0.143513477183E+04  energy without entropy=  -0.143514429764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.35234-17203.86984-17129.34218  -131.42441  -336.87580  -142.18724
  Hartree  2479.65985  2590.19744  2567.25745  -103.19040  -291.32066  -107.06140
  E(xc)   -3992.01049 -3991.08864 -3993.82706    -0.37353    -1.13599    -1.87560
  Local    2475.82229  2317.22394  2269.32706   232.43401   632.91216   257.92550
  n-local -2676.53187 -2676.53187 -2676.53187     0.00000     0.00000     0.00000
  augment  1409.49474  1409.49474  1409.49474     0.00000     0.00000     0.00000
  Kinetic 10497.94988 10502.34278 10514.38015     9.56839     1.42684    -5.99017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.59942   -27.86292   -14.87318     7.01406     5.00655     0.81108
  in kB     -21.02619   -19.79265   -10.56528     4.98250     3.55644     0.57616
  external pressure =      -17.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.55 kB
  Total+kin.    -5.186       0.437       9.392       4.344       4.187      -3.693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.13477183 eV

  energy  without entropy=    -1435.14429764  energy(sigma->0) =    -1435.13794710
 
 d Force = 0.9177064E-02[-0.124E+00, 0.143E+00]  d Energy = 0.8722467E-02 0.455E-03
 d Force = 0.6140224E+01[ 0.381E+01, 0.847E+01]  d Ewald  = 0.6140551E+01-0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.134772  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.736084 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5366: real time    0.5890
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4640.20       4573.27

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3845: real time   15.6732


--------------------------------------- Iteration   1862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7608: real time    3.7611
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9177

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5716627E-02  (-0.4280263E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7067766 magnetization 

  free energy =  -0.143514045152E+04  energy without entropy=  -0.143515030486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0703
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6709: real time    3.6712
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8030: real time    3.8365

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8765105E-02  (-0.9336086E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7016211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.0620  2.0620  1.9866  1.9866  1.4376  1.4376  1.3783  1.2794  1.2794  1.2138
  0.9331  0.9331  0.7942  0.7942  0.5443  0.5443  0.6230  0.6230  0.5026  0.5026
  0.4807  0.4807  0.3406  0.3406  0.2772  0.2993  0.2993  0.4030  0.4030  0.4587
  0.4587  0.5030  0.3216  0.4175  0.4175  0.3653  0.4085  0.4350

  free energy =  -0.143514921662E+04  energy without entropy=  -0.143515937194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2949: real time    3.2953
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4335: real time    3.4568

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3468457E-03  (-0.4757918E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7024160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.0642  2.0642  1.9925  1.9925  1.4181  1.4181  1.3999  1.2904  1.2904  1.2000
  0.9398  0.9398  0.8356  0.8356  0.5399  0.5399  0.6804  0.6804  0.5657  0.5657
  0.4678  0.4678  0.3273  0.3273  0.2583  0.3025  0.3025  0.4054  0.4054  0.4455
  0.4455  0.4621  0.4621  0.3322  0.3650  0.4067  0.4067  0.4305  0.4423

  free energy =  -0.143514956347E+04  energy without entropy=  -0.143515959003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1862(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0680
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    2.2290: real time    2.2292
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2939: real time    2.3270

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3208665E-04  (-0.5141622E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7024160 magnetization 

  free energy =  -0.143514959555E+04  energy without entropy=  -0.143515967980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.59199-17200.45742-17117.74705  -129.37987  -331.70419  -140.61116
  Hartree  2462.18037  2593.55282  2576.38960  -103.20208  -287.32425  -104.60304
  E(xc)   -3992.04177 -3990.99217 -3993.70969    -0.31790    -0.89970    -1.84528
  Local    2513.38263  2309.97944  2248.11595   231.32090   623.63701   253.57525
  n-local -2676.61079 -2676.61079 -2676.61079     0.00000     0.00000     0.00000
  augment  1409.55852  1409.55852  1409.55852     0.00000     0.00000     0.00000
  Kinetic 10497.80695 10501.63583 10514.68335     9.38871     0.84681    -5.83284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.94755   -28.96524   -14.95158     7.80976     4.55568     0.68293
  in kB     -21.27349   -20.57570   -10.62098     5.54772     3.23617     0.48513
  external pressure =      -17.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.19 kB
  Total+kin.    -5.336      -0.340       9.238       4.746       3.988      -3.640


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14959555 eV

  energy  without entropy=    -1435.15967980  energy(sigma->0) =    -1435.15295697
 
 d Force = 0.1535075E-01[-0.119E+00, 0.149E+00]  d Energy = 0.1482373E-01 0.527E-03
 d Force = 0.5232207E+01[ 0.284E+01, 0.762E+01]  d Ewald  = 0.5232488E+01-0.281E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.149596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.750908 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5295: real time    0.5861
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4636.55       4575.09

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3852: real time   15.6440


--------------------------------------- Iteration   1863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0663
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6803: real time    3.6806
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8378

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8836971E-02  (-0.4050795E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7016412 magnetization 

  free energy =  -0.143515840044E+04  energy without entropy=  -0.143516819577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6602: real time    3.6605
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7981: real time    3.8219

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8690976E-02  (-0.9258973E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.6972703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1026  1.9804  1.9804  1.6518  1.4553  1.4553  1.4209  1.0812  1.0812  1.0823
  0.8393  0.8393  0.5518  0.5518  0.6781  0.6781  0.5523  0.5523  0.6013  0.6013
  0.3653  0.3653  0.5999  0.2776  0.2776  0.2779  0.4263  0.4263  0.3472  0.3472
  0.3934  0.3934  0.4518  0.4518  0.4475  0.3931

  free energy =  -0.143516709141E+04  energy without entropy=  -0.143517701195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0706
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3586: real time    3.3589
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4888: real time    3.5233

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3695023E-03  (-0.4534191E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.6980256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0438  2.0036  2.0036  1.6514  1.4428  1.4428  1.4185  1.1070  1.1070  1.0888
  0.8750  0.8750  0.7480  0.7480  0.5342  0.5342  0.5812  0.5812  0.6069  0.6069
  0.3964  0.3964  0.4176  0.4176  0.2407  0.5245  0.5245  0.3202  0.3202  0.3037
  0.4148  0.4148  0.4358  0.4358  0.3446  0.3446  0.3861

  free energy =  -0.143516746092E+04  energy without entropy=  -0.143517720595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1863(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0683
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2619: real time    2.2621
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3262: real time    2.3587

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3347495E-04  (-0.4954353E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.6980256 magnetization 

  free energy =  -0.143516749439E+04  energy without entropy=  -0.143517722190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5516: real time    0.5518
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.97938-17196.23255-17105.64442  -126.35860  -326.24242  -139.27884
  Hartree  2444.91546  2597.45350  2586.14272  -102.67788  -283.07861  -102.23141
  E(xc)   -3992.04741 -3990.88762 -3993.55309    -0.26299    -0.65091    -1.80669
  Local    2550.90208  2301.37644  2225.73004   228.60322   613.78852   249.32267
  n-local -2676.57938 -2676.57938 -2676.57938     0.00000     0.00000     0.00000
  augment  1409.63314  1409.63314  1409.63314     0.00000     0.00000     0.00000
  Kinetic 10497.61437 10500.93993 10514.85295     9.24734     0.15990    -5.53400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.17259   -29.92801   -15.04950     8.55108     3.97648     0.47174
  in kB     -21.43334   -21.25961   -10.69053     6.07433     2.82473     0.33510
  external pressure =      -17.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.88 kB
  Total+kin.    -5.396      -1.010       9.057       5.108       3.728      -3.607


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.16749439 eV

  energy  without entropy=    -1435.17722190  energy(sigma->0) =    -1435.17073689
 
 d Force = 0.1848381E-01[-0.116E+00, 0.153E+00]  d Energy = 0.1789884E-01 0.585E-03
 d Force = 0.4059496E+01[ 0.161E+01, 0.651E+01]  d Ewald  = 0.4059752E+01-0.257E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.167494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.768807 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5348: real time    0.5871
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4635.14       4573.41

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3842: real time   15.6165


--------------------------------------- Iteration   1864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0762
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7239: real time    3.7243
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8562: real time    3.8904

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1095297E-01  (-0.3415145E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6977713 magnetization 

  free energy =  -0.143517841389E+04  energy without entropy=  -0.143518698859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6732: real time    3.6736
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8027: real time    3.8337

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7548529E-02  (-0.8121125E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6919976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0710  1.9488  1.9488  1.6851  1.4616  1.4616  1.4262  1.1247  1.1247  1.0246
  1.0246  0.9310  0.8496  0.8496  0.5452  0.5452  0.6586  0.6586  0.3797  0.3797
  0.5682  0.5682  0.6229  0.4771  0.4771  0.5568  0.2746  0.2746  0.3795  0.3795
  0.2974  0.3366  0.4638  0.4109  0.4109  0.3831  0.4070  0.4070  0.4358

  free energy =  -0.143518596241E+04  energy without entropy=  -0.143519461289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0693
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2746: real time    3.2749
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4048: real time    3.4380

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3231757E-03  (-0.3823529E-03)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6930458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1482  1.9448  1.6990  1.6990  1.4555  1.4019  1.2122  1.0344  1.0344  1.0508
  1.0508  0.8425  0.8425  0.6543  0.6543  0.4963  0.4963  0.5880  0.5880  0.3431
  0.3431  0.2386  0.5521  0.4142  0.4142  0.4952  0.4952  0.2796  0.3349  0.3349
  0.3920  0.3920  0.4563  0.4383  0.4249

  free energy =  -0.143518628559E+04  energy without entropy=  -0.143519498954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1864(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1442: real time    2.1444
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2171: real time    2.2411

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2987982E-04  (-0.3995489E-04)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6930458 magnetization 

  free energy =  -0.143518631547E+04  energy without entropy=  -0.143519501733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0397: real time    0.0398
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.16944-17191.31315-17093.00874  -122.31105  -320.59653  -138.23234
  Hartree  2428.34673  2601.44822  2596.38612  -101.41762  -278.50896   -99.88198
  E(xc)   -3992.03533 -3990.77880 -3993.36474    -0.20720    -0.39776    -1.76338
  Local    2587.54629  2292.03019  2202.30413   224.01459   603.35681   245.13416
  n-local -2676.46468 -2676.46468 -2676.46468     0.00000     0.00000     0.00000
  augment  1409.71442  1409.71442  1409.71442     0.00000     0.00000     0.00000
  Kinetic 10497.38962 10500.24476 10514.86959     9.14883    -0.56699    -5.08921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.30386   -30.75052   -15.19539     9.22754     3.28657     0.16725
  in kB     -21.52660   -21.84389   -10.79417     6.55486     2.33464     0.11880
  external pressure =      -18.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.62 kB
  Total+kin.    -5.390      -1.573       8.833       5.427       3.420      -3.605


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18631547 eV

  energy  without entropy=    -1435.19501733  energy(sigma->0) =    -1435.18921609
 
 d Force = 0.1914210E-01[-0.115E+00, 0.154E+00]  d Energy = 0.1882108E-01 0.321E-03
 d Force = 0.2634446E+01[ 0.126E+00, 0.514E+01]  d Ewald  = 0.2634667E+01-0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1175


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.186315  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.787628 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5333: real time    0.5850
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4640.48       4574.67

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2453: real time   15.4995


--------------------------------------- Iteration   1865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0693
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7391: real time    3.7394
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8695: real time    3.8986

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8255246E-02  (-0.4230023E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6924442 magnetization 

  free energy =  -0.143519454084E+04  energy without entropy=  -0.143520141280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0693
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6463: real time    3.6466
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7845: real time    3.8091

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9084004E-02  (-0.9666831E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6879261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2067  2.1407  1.6954  1.6954  1.4229  1.4229  1.1302  1.1302  1.1669  0.9738
  0.9738  0.9781  0.9781  0.6381  0.6381  0.7489  0.7489  0.5427  0.5427  0.2007
  0.3863  0.3863  0.4546  0.4546  0.5102  0.5102  0.5614  0.3316  0.3316  0.3183
  0.3183  0.3622  0.4073  0.4073  0.4734  0.4471  0.4255

  free energy =  -0.143520362484E+04  energy without entropy=  -0.143521049377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0686
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3848: real time    3.3852
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5243: real time    3.5478

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3532354E-03  (-0.5011847E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6888683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2032  2.1248  1.6792  1.6792  1.5215  1.3346  1.1889  1.1889  1.2203  1.1138
  1.1138  0.9763  0.8950  0.8183  0.8183  0.6050  0.6050  0.5725  0.5725  0.4948
  0.4948  0.1957  0.3803  0.3803  0.5780  0.4630  0.4630  0.4702  0.4702  0.3198
  0.3324  0.3324  0.3486  0.3486  0.4062  0.4062  0.4385  0.4385

  free energy =  -0.143520397808E+04  energy without entropy=  -0.143521090299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1865(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2747: real time    2.2749
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3382: real time    2.3688

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3085800E-04  (-0.5761372E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6888683 magnetization 

  free energy =  -0.143520400893E+04  energy without entropy=  -0.143521087571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5646: real time    0.5679
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.80659-17185.84934-17079.81216  -117.20196  -314.87582  -137.51109
  Hartree  2412.18482  2606.03799  2607.57073   -99.56562  -273.89827   -97.70572
  E(xc)   -3992.00796 -3990.66853 -3993.14603    -0.14694    -0.14825    -1.71240
  Local    2623.27192  2281.56136  2177.41176   217.69424   592.72310   241.23644
  n-local -2676.25720 -2676.25720 -2676.25720     0.00000     0.00000     0.00000
  augment  1409.80032  1409.80032  1409.80032     0.00000     0.00000     0.00000
  Kinetic 10497.14763 10499.57124 10514.71709     9.06533    -1.27390    -4.53685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.29855   -31.43563   -15.34696     9.84505     2.52686    -0.22961
  in kB     -21.52282   -22.33056   -10.90184     6.99351     1.79497    -0.16311
  external pressure =      -18.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.43 kB
  Total+kin.    -5.289      -2.030       8.599       5.712       3.089      -3.639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.20400893 eV

  energy  without entropy=    -1435.21087571  energy(sigma->0) =    -1435.20629786
 
 d Force = 0.1810595E-01[-0.116E+00, 0.152E+00]  d Energy = 0.1769346E-01 0.412E-03
 d Force = 0.9762789E+00[-0.159E+01, 0.354E+01]  d Ewald  = 0.9764559E+00-0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.204009  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.805322 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5342: real time    0.5901
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4643.58       4573.12

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4771: real time   15.7281


--------------------------------------- Iteration   1866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0681
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6943: real time    3.6947
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8241: real time    3.8518

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7063970E-02  (-0.3703329E-02)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6887867 magnetization 

  free energy =  -0.143521104205E+04  energy without entropy=  -0.143521566514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6727: real time    3.6731
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8387

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7831803E-02  (-0.8453899E-02)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6811820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.2210  2.0138  1.7035  1.7035  1.4168  1.4168  1.0557  1.0557  1.0878  1.0878
  0.9818  0.9818  0.8512  0.7427  0.7427  0.5311  0.5311  0.5864  0.5864  0.1997
  0.4113  0.4113  0.5455  0.5455  0.4438  0.4438  0.3004  0.3378  0.3378  0.4087
  0.4087  0.4933  0.4314  0.4314  0.4381

  free energy =  -0.143521887385E+04  energy without entropy=  -0.143522346946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0690
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3981: real time    3.3984
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5284: real time    3.5611

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2943379E-03  (-0.4637512E-03)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6822200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.2125  1.9767  1.9767  1.5376  1.5030  1.5030  1.1050  1.1050  1.1391  1.1391
  0.9383  0.9383  0.8212  0.7798  0.7798  0.6091  0.6091  0.5115  0.5115  0.6164
  0.2335  0.2523  0.3926  0.3926  0.4675  0.4675  0.4892  0.4892  0.4016  0.4016
  0.3584  0.3584  0.4465  0.4294  0.4363  0.3800

  free energy =  -0.143521916819E+04  energy without entropy=  -0.143522380277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1866(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0669
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2577: real time    2.2580
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3294: real time    2.3524

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3332734E-04  (-0.6312115E-04)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6822200 magnetization 

  free energy =  -0.143521913486E+04  energy without entropy=  -0.143522379782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17347.53727-17180.01824-17066.02237  -111.01522  -309.19019  -137.14901
  Hartree  2396.87648  2610.86925  2619.28141   -97.09531  -269.15982   -95.54509
  E(xc)   -3991.98332 -3990.57120 -3992.92142    -0.08084     0.09036    -1.65412
  Local    2657.16956  2270.41568  2151.32460   209.60547   581.85782   237.50880
  n-local -2675.97565 -2675.97565 -2675.97565     0.00000     0.00000     0.00000
  augment  1409.83019  1409.83019  1409.83019     0.00000     0.00000     0.00000
  Kinetic 10496.91612 10498.92729 10514.42165     9.01129    -1.88545    -3.91104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.33536   -32.15415   -15.69306    10.42539     1.71272    -0.75046
  in kB     -21.54897   -22.84097   -11.14769     7.40576     1.21664    -0.53309
  external pressure =      -18.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.17 kB
  Total+kin.    -5.224      -2.505       8.224       5.982       2.745      -3.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.21913486 eV

  energy  without entropy=    -1435.22379782  energy(sigma->0) =    -1435.22068918
 
 d Force = 0.1544496E-01[-0.119E+00, 0.150E+00]  d Energy = 0.1512593E-01 0.319E-03
 d Force =-0.8907571E+00[-0.350E+01, 0.172E+01]  d Ewald  =-0.8906253E+00-0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.219135  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.820447 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5389: real time    0.5959
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4643.16       4573.41

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4463: real time   15.6943


--------------------------------------- Iteration   1867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0680
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6989: real time    3.6993
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8286: real time    3.8570

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3282091E-02  (-0.3704451E-02)
 number of electron     896.0000319 magnetization 
 augmentation part      199.6769561 magnetization 

  free energy =  -0.143522245028E+04  energy without entropy=  -0.143522411503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1096
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6773: real time    3.6777
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8075: real time    3.8803

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7748392E-02  (-0.8535431E-02)
 number of electron     896.0000319 magnetization 
 augmentation part      199.6743098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1919  2.1304  1.8718  1.6333  1.6333  1.3368  1.3368  1.1564  1.1564  0.9832
  0.9832  1.0153  1.0153  0.7996  0.7996  0.6557  0.6557  0.4996  0.4996  0.1979
  0.6493  0.4187  0.4187  0.2513  0.5422  0.5422  0.4927  0.4927  0.5452  0.3801
  0.3801  0.3444  0.3444  0.3606  0.4155  0.4155  0.4377  0.4377

  free energy =  -0.143523019867E+04  energy without entropy=  -0.143523219410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3651: real time    3.3654
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4951: real time    3.5267

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2597244E-03  (-0.4626181E-03)
 number of electron     896.0000319 magnetization 
 augmentation part      199.6732592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.1751  2.1751  1.7907  1.5993  1.5993  1.3989  1.3989  1.3460  1.0742  1.0742
  1.0007  1.0007  0.9721  0.8363  0.8363  0.6291  0.6291  0.1687  0.6884  0.6884
  0.4775  0.4775  0.3457  0.3457  0.5912  0.2714  0.4585  0.4585  0.4657  0.4657
  0.4881  0.4881  0.3700  0.3700  0.3602  0.3890  0.3890  0.4399  0.4164

  free energy =  -0.143523045839E+04  energy without entropy=  -0.143523244001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1867(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0655
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2522: real time    2.2524
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3149: real time    2.3449

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2357565E-04  (-0.5219859E-04)
 number of electron     896.0000319 magnetization 
 augmentation part      199.6732592 magnetization 

  free energy =  -0.143523048197E+04  energy without entropy=  -0.143523252892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5649: real time    0.5667
    STRESS:  cpu time    0.1947: real time    0.1947
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17365.01807-17174.01692-17051.60548  -103.75630  -303.64783  -137.17078
  Hartree  2382.89562  2615.71424  2631.45229   -93.64318  -264.43704   -93.42149
  E(xc)   -3991.96594 -3990.48875 -3992.69364    -0.01489     0.31387    -1.58672
  Local    2688.49907  2259.05133  2124.17286   199.30627   571.01488   234.04789
  n-local -2675.62353 -2675.62353 -2675.62353     0.00000     0.00000     0.00000
  augment  1409.82162  1409.82162  1409.82162     0.00000     0.00000     0.00000
  Kinetic 10496.67809 10498.33462 10513.94331     8.99302    -2.36683    -3.24631
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.34461   -32.83886   -16.16405    10.88492     0.87704    -1.37742
  in kB     -21.55554   -23.32735   -11.48226     7.73219     0.62301    -0.97846
  external pressure =      -18.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.11 kB
  Total+kin.    -5.144      -2.951       7.761       6.182       2.407      -3.889


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23048197 eV

  energy  without entropy=    -1435.23252892  energy(sigma->0) =    -1435.23116429
 
 d Force = 0.1145959E-01[-0.122E+00, 0.145E+00]  d Energy = 0.1134711E-01 0.112E-03
 d Force =-0.2937164E+01[-0.559E+01,-0.282E+00]  d Ewald  =-0.2937106E+01-0.581E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.230482  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.831795 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5357: real time    0.5899
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4640.91       4571.86

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4043: real time   15.7368


--------------------------------------- Iteration   1868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6525: real time    3.6528
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7849: real time    3.8083

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.6283563E-03  (-0.3529751E-02)
 number of electron     896.0000284 magnetization 
 augmentation part      199.6690998 magnetization 

  free energy =  -0.143522983004E+04  energy without entropy=  -0.143522950885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0721
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6634: real time    3.6637
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7994: real time    3.8290

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6502182E-02  (-0.7237435E-02)
 number of electron     896.0000284 magnetization 
 augmentation part      199.6671598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.1763  2.1763  2.0402  1.6001  1.6001  1.5099  1.5099  1.0476  1.0476  0.9094
  0.8845  0.8845  0.8570  0.8570  0.6662  0.6662  0.5472  0.5472  0.4803  0.4803
  0.2487  0.4710  0.4710  0.4248  0.4248  0.5195  0.5195  0.3142  0.3142  0.3402
  0.3737  0.3737  0.3909  0.3909  0.4631  0.4401

  free energy =  -0.143523633222E+04  energy without entropy=  -0.143523585893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0689
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4233: real time    3.4236
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5531: real time    3.5866

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2287685E-03  (-0.4039546E-03)
 number of electron     896.0000284 magnetization 
 augmentation part      199.6662804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1849  2.1849  2.0409  1.6316  1.6316  1.5547  1.5547  1.0823  1.0823  0.8775
  0.8775  0.8855  0.8855  0.7809  0.7352  0.7352  0.6150  0.6150  0.5333  0.5333
  0.4740  0.4740  0.2456  0.4513  0.4513  0.4219  0.4219  0.3061  0.3061  0.4601
  0.4601  0.3523  0.3523  0.3894  0.3894  0.4608  0.4288

  free energy =  -0.143523656099E+04  energy without entropy=  -0.143523626176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1868(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0678
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1311: real time    2.1313
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1946: real time    2.2260

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2633613E-05  (-0.4822807E-04)
 number of electron     896.0000284 magnetization 
 augmentation part      199.6662804 magnetization 

  free energy =  -0.143523656362E+04  energy without entropy=  -0.143523624433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0634: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17380.92917-17168.05421-17036.52716   -95.45347  -298.34903  -137.58868
  Hartree  2369.96882  2620.82104  2644.78040   -89.63143  -259.73560   -91.38702
  E(xc)   -3991.95267 -3990.41126 -3992.45559     0.05541     0.51458    -1.51217
  Local    2717.27499  2247.51939  2095.29522   187.34259   560.27376   230.92671
  n-local -2675.29323 -2675.29323 -2675.29323     0.00000     0.00000     0.00000
  augment  1409.80361  1409.80361  1409.80361     0.00000     0.00000     0.00000
  Kinetic 10496.52182 10497.83283 10513.36233     9.01267    -2.67603    -2.57290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.23731   -33.41330   -16.66590    11.32577     0.02767    -2.13405
  in kB     -21.47932   -23.73541   -11.83876     8.04535     0.01966    -1.51594
  external pressure =      -19.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.34 kB
  Total+kin.    -4.989      -3.318       7.280       6.386       2.076      -4.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23656362 eV

  energy  without entropy=    -1435.23624433  energy(sigma->0) =    -1435.23645719
 
 d Force = 0.6529905E-02[-0.127E+00, 0.140E+00]  d Energy = 0.6081652E-02 0.448E-03
 d Force =-0.5129844E+01[-0.782E+01,-0.244E+01]  d Ewald  =-0.5129833E+01-0.112E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.236564  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.837876 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5340: real time    0.5879
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4641.19       4569.89

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.2947: real time   15.5334


--------------------------------------- Iteration   1869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0681
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7089: real time    3.7092
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8407: real time    3.8683

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8000215E-02  (-0.3312911E-02)
 number of electron     896.0000204 magnetization 
 augmentation part      199.6652420 magnetization 

  free energy =  -0.143522856077E+04  energy without entropy=  -0.143522690018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0961
    SETDIJ:  cpu time    0.0257: real time    0.0269
     EDDAV:  cpu time    3.6760: real time    3.6764
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8248: real time    3.8682

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6895787E-02  (-0.7550381E-02)
 number of electron     896.0000204 magnetization 
 augmentation part      199.6616029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.1567  2.1567  2.1167  1.9153  1.6195  1.6195  1.2878  1.2878  1.0754  1.0754
  0.9246  0.9246  0.7953  0.7953  0.6023  0.6023  0.7296  0.7296  0.4575  0.4575
  0.5911  0.5911  0.5138  0.5138  0.2294  0.4229  0.4229  0.5025  0.5025  0.2966
  0.2966  0.4230  0.4230  0.3609  0.3609  0.4691  0.3733  0.4133  0.4133

  free energy =  -0.143523545656E+04  energy without entropy=  -0.143523385854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0688
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3637: real time    3.3640
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4939: real time    3.5270

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2213487E-03  (-0.3854785E-03)
 number of electron     896.0000204 magnetization 
 augmentation part      199.6619612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.1641  2.1641  2.0719  1.6415  1.6415  1.5693  1.4068  1.0528  1.0528  0.6051
  0.6051  0.8607  0.8607  0.8304  0.8304  0.6295  0.6295  0.7014  0.4557  0.4557
  0.4509  0.4509  0.2764  0.2764  0.3710  0.3710  0.4964  0.4964  0.5015  0.3782
  0.3782  0.4385  0.3540  0.3840  0.3840

  free energy =  -0.143523567791E+04  energy without entropy=  -0.143523413405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1869(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0698
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1896: real time    2.1899
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2528: real time    2.2875

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1542461E-04  (-0.4669828E-04)
 number of electron     896.0000204 magnetization 
 augmentation part      199.6619612 magnetization 

  free energy =  -0.143523569333E+04  energy without entropy=  -0.143523413215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17394.98047-17162.34346-17020.75341   -86.16156  -293.38404  -138.40070
  Hartree  2358.90940  2625.81177  2658.60168   -84.94217  -255.55695   -89.98977
  E(xc)   -3991.93774 -3990.33188 -3992.20982     0.12829     0.68954    -1.42693
  Local    2742.44095  2236.46162  2065.38716   173.64387   550.28763   228.77995
  n-local -2675.03486 -2675.03486 -2675.03486     0.00000     0.00000     0.00000
  augment  1409.79408  1409.79408  1409.79408     0.00000     0.00000     0.00000
  Kinetic 10496.47214 10497.46412 10512.76655     9.08821    -2.80336    -1.93081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.96798   -33.81009   -17.08010    11.75664    -0.76719    -2.96827
  in kB     -21.28800   -24.01728   -12.13299     8.35143    -0.54498    -2.10853
  external pressure =      -19.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.47 kB
  Total+kin.    -4.725      -3.558       6.868       6.602       1.796      -4.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23569333 eV

  energy  without entropy=    -1435.23413215  energy(sigma->0) =    -1435.23517294
 
 d Force =-0.8418145E-04[-0.134E+00, 0.134E+00]  d Energy =-0.8702882E-03 0.786E-03
 d Force =-0.7433289E+01[-0.102E+02,-0.471E+01]  d Ewald  =-0.7433325E+01 0.359E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.235693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.837006 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5381: real time    0.5924
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4643.86       4572.70

    ORTHCH:  cpu time    0.2551: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3685: real time   15.6326


--------------------------------------- Iteration   1870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0666
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6481: real time    3.6484
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7779: real time    3.8059

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1651876E-01  (-0.3090721E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6623535 magnetization 

  free energy =  -0.143521915915E+04  energy without entropy=  -0.143521782665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0808
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.6863: real time    3.6866
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0579: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8602

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7230653E-02  (-0.7852490E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6571071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.1568  2.1568  2.1364  1.6951  1.6951  1.5940  1.4342  1.1819  1.1819  0.9107
  0.9107  0.8625  0.8625  0.5668  0.5668  0.6178  0.6178  0.6807  0.6807  0.6627
  0.2903  0.2903  0.4387  0.4387  0.3979  0.3979  0.5157  0.4464  0.4464  0.4287
  0.4287  0.3829  0.3829  0.4416  0.3734  0.3923  0.3923

  free energy =  -0.143522638980E+04  energy without entropy=  -0.143522513555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0714
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3725: real time    3.3728
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5117: real time    3.5394

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2512156E-03  (-0.4217610E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6583216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.1636  2.1636  2.1366  1.7049  1.7049  1.6714  1.3860  1.2615  1.2615  0.9453
  0.9453  0.6301  0.6301  0.8145  0.8145  0.7436  0.7436  0.5971  0.5971  0.6564
  0.4047  0.4047  0.2802  0.2802  0.4514  0.4514  0.4732  0.4732  0.5086  0.3974
  0.3974  0.3771  0.3771  0.4437  0.4106  0.4106  0.3855  0.3594

  free energy =  -0.143522664102E+04  energy without entropy=  -0.143522535164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1870(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0695
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    2.1238: real time    2.1240
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1869: real time    2.2200

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.6681490E-05  (-0.4152579E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6583216 magnetization 

  free energy =  -0.143522664770E+04  energy without entropy=  -0.143522537834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17406.91945-17157.09428-17004.25499   -75.96284  -288.83440  -139.58733
  Hartree  2349.44326  2630.96868  2673.41918   -79.59251  -251.72498   -88.36583
  E(xc)   -3991.92532 -3990.24849 -3991.96048     0.20083     0.83821    -1.32970
  Local    2764.07025  2225.76053  2033.93903   158.29800   540.96872   226.71673
  n-local -2674.85366 -2674.85366 -2674.85366     0.00000     0.00000     0.00000
  augment  1409.80584  1409.80584  1409.80584     0.00000     0.00000     0.00000
  Kinetic 10496.61604 10497.24279 10512.20584     9.21187    -2.78039    -1.34085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.39454   -34.05007   -17.33071    12.15535    -1.53284    -3.90698
  in kB     -20.88065   -24.18774   -12.31101     8.63465    -1.08887    -2.77535
  external pressure =      -19.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.45 kB
  Total+kin.    -4.252      -3.692       6.582       6.817       1.542      -4.751


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.22664770 eV

  energy  without entropy=    -1435.22537834  energy(sigma->0) =    -1435.22622458
 
 d Force =-0.8773026E-02[-0.143E+00, 0.125E+00]  d Energy =-0.9045635E-02 0.273E-03
 d Force =-0.9808351E+01[-0.126E+02,-0.707E+01]  d Ewald  =-0.9808448E+01 0.961E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.226648  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.827960 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5293: real time    0.5826
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36837.70 KBytes
  max/ min on nodes  :       4640.77       4570.73

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.2407: real time   15.5028


--------------------------------------- Iteration   1871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0693
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6542: real time    3.6546
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8141

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2856407E-01  (-0.3577888E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.6609946 magnetization 

  free energy =  -0.143519807694E+04  energy without entropy=  -0.143519846023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0711
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6630: real time    3.6633
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7938: real time    3.8287

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8699902E-02  (-0.9450283E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.6542901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.2239  2.2239  1.9532  1.5981  1.5981  1.4152  1.4152  1.4253  1.0893  1.0893
  0.7862  0.7862  0.5938  0.5938  0.5833  0.5833  0.6841  0.6439  0.6439  0.4162
  0.4162  0.4151  0.4151  0.3052  0.3995  0.3995  0.5083  0.5083  0.4693  0.4506
  0.4506  0.3606  0.3606  0.4041  0.4041

  free energy =  -0.143520677685E+04  energy without entropy=  -0.143520718825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1237
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.2788: real time    3.2791
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4089: real time    3.4972

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3355134E-03  (-0.5002230E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.6555058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8188
  2.2506  2.2506  1.9361  1.5730  1.5730  1.4554  1.4554  1.4278  1.1184  1.1184
  0.8899  0.8899  0.5812  0.5812  0.6040  0.6040  0.6730  0.6202  0.6202  0.5804
  0.5804  0.3955  0.3955  0.4360  0.4360  0.4364  0.4364  0.3240  0.3240  0.4969
  0.4071  0.4071  0.4065  0.4065  0.3932  0.3932

  free energy =  -0.143520711236E+04  energy without entropy=  -0.143520761894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1871(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0744
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3472: real time    2.3475
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4115: real time    2.4499

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5507231E-05  (-0.6879677E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.6555058 magnetization 

  free energy =  -0.143520711787E+04  energy without entropy=  -0.143520761531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.53993-17152.50697-16987.00918   -64.96581  -284.76743  -141.10722
  Hartree  2341.98518  2635.77476  2688.74629   -73.46033  -248.36452   -87.16600
  E(xc)   -3991.93989 -3990.18188 -3991.74189     0.27061     0.95933    -1.22302
  Local    2781.45826  2216.14462  2001.35747   141.24585   532.56485   225.42485
  n-local -2674.83889 -2674.83889 -2674.83889     0.00000     0.00000     0.00000
  augment  1409.77817  1409.77817  1409.77817     0.00000     0.00000     0.00000
  Kinetic 10496.87968 10497.11762 10511.72608     9.39501    -2.61700    -0.79772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.84890   -34.34406   -17.61343    12.48533    -2.22478    -4.86910
  in kB     -20.49305   -24.39658   -12.51184     8.86906    -1.58039    -3.45881
  external pressure =      -19.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.46 kB
  Total+kin.    -3.806      -3.871       6.285       7.002       1.340      -5.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.20711787 eV

  energy  without entropy=    -1435.20761531  energy(sigma->0) =    -1435.20728368
 
 d Force =-0.1929852E-01[-0.153E+00, 0.115E+00]  d Energy =-0.1952983E-01 0.231E-03
 d Force =-0.1221240E+02[-0.150E+02,-0.946E+01]  d Ewald  =-0.1221255E+02 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.207118  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.808430 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5371: real time    0.5984
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4643.58       4573.69

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3596: real time   15.6841


--------------------------------------- Iteration   1872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7200: real time    3.7203
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8491: real time    3.8785

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4313476E-01  (-0.4855737E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6558687 magnetization 

  free energy =  -0.143516397760E+04  energy without entropy=  -0.143516700141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6790: real time    3.6793
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8104: real time    3.8436

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9949577E-02  (-0.1068407E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6508635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8189
  2.2923  2.2923  1.9761  1.6169  1.6169  1.5296  1.5296  1.4617  1.1371  1.1371
  0.9398  0.9398  0.5986  0.5986  0.7004  0.7004  0.6408  0.6408  0.5669  0.5669
  0.4172  0.4172  0.4612  0.4612  0.5967  0.5799  0.4023  0.4023  0.3567  0.3567
  0.3069  0.4216  0.4216  0.4426  0.4426  0.3638  0.3860  0.3991

  free energy =  -0.143517392717E+04  energy without entropy=  -0.143517677673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0679
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4900: real time    3.4903
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6286: real time    3.6534

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3599401E-03  (-0.5781737E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6514522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8210
  2.2851  2.2851  1.9725  1.6660  1.6660  1.5531  1.5531  1.4332  1.1433  1.1433
  0.9748  0.9748  0.8181  0.8181  0.6000  0.6000  0.5764  0.5764  0.6794  0.6264
  0.6264  0.6381  0.3569  0.3569  0.4238  0.4238  0.3621  0.3621  0.4267  0.4267
  0.4823  0.4823  0.4770  0.4209  0.4209  0.3124  0.3439  0.3439  0.3879

  free energy =  -0.143517428711E+04  energy without entropy=  -0.143517733033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1872(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0702
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.2944: real time    2.2947
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3569: real time    2.3923

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4419070E-04  (-0.6730545E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6514522 magnetization 

  free energy =  -0.143517433130E+04  energy without entropy=  -0.143517732779E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1979: real time    0.1980
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17423.68819-17148.76220-16969.00257   -53.30212  -281.23580  -142.89920
  Hartree  2336.21943  2640.00937  2704.72951   -66.79113  -245.38181   -86.11407
  E(xc)   -3991.99089 -3990.14421 -3991.56464     0.34580     1.05554    -1.10776
  Local    2794.68623  2207.90121  1967.31862   122.96347   525.06976   224.55925
  n-local -2674.96401 -2674.96401 -2674.96401     0.00000     0.00000     0.00000
  augment  1409.67132  1409.67132  1409.67132     0.00000     0.00000     0.00000
  Kinetic 10497.28659 10497.11835 10511.38995     9.58152    -2.38119    -0.30779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.41101   -34.80165   -18.05329    12.79755    -2.87350    -5.86957
  in kB     -20.18199   -24.72163   -12.82430     9.09084    -2.04122    -4.16950
  external pressure =      -19.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.58 kB
  Total+kin.    -3.441      -4.176       5.892       7.196       1.161      -5.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.17433130 eV

  energy  without entropy=    -1435.17732779  energy(sigma->0) =    -1435.17533013
 
 d Force =-0.3238245E-01[-0.168E+00, 0.103E+00]  d Energy =-0.3278656E-01 0.404E-03
 d Force =-0.1460263E+02[-0.174E+02,-0.118E+02]  d Ewald  =-0.1460282E+02 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.174331  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.775644 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5388: real time    0.5928
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4644.98       4575.23

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6071: real time   15.8565


--------------------------------------- Iteration   1873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0667
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7580: real time    3.7584
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8886: real time    3.9140

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6039439E-01  (-0.5399097E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6493208 magnetization 

  free energy =  -0.143511389273E+04  energy without entropy=  -0.143511869708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6676: real time    3.6679
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8057: real time    3.8322

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1073535E-01  (-0.1149299E-01)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6501330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.1944  2.1944  1.9231  1.7611  1.7611  1.4043  1.4043  1.1812  1.1812  1.1445
  0.8362  0.8362  0.6137  0.6137  0.7548  0.7548  0.3453  0.3453  0.5836  0.5836
  0.4433  0.4433  0.5609  0.5609  0.2758  0.3878  0.3878  0.4499  0.4499  0.2974
  0.4368  0.3984  0.3984  0.3822  0.3822  0.3914

  free energy =  -0.143512462808E+04  energy without entropy=  -0.143512982230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0258
     EDDAV:  cpu time    3.4795: real time    3.4798
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6088: real time    3.6438

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4063129E-03  (-0.6255472E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6493987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2168  2.2168  1.9217  1.7500  1.7500  1.3469  1.3469  1.2438  1.2438  1.1393
  0.8627  0.8627  0.7783  0.7783  0.6013  0.6013  0.4535  0.4535  0.5854  0.5854
  0.5530  0.3563  0.3563  0.5299  0.2687  0.4466  0.4466  0.3808  0.3808  0.4037
  0.4037  0.3252  0.4373  0.4373  0.3629  0.3629  0.3966

  free energy =  -0.143512503439E+04  energy without entropy=  -0.143513000897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1873(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0985
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3175: real time    2.3178
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3808: real time    2.4415

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2641271E-04  (-0.6562294E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6493987 magnetization 

  free energy =  -0.143512506081E+04  energy without entropy=  -0.143513011458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17428.26711-17146.01554-16950.23304   -41.12418  -278.27644  -144.88173
  Hartree  2332.48532  2644.23050  2721.54941   -59.78140  -243.29202   -85.37998
  E(xc)   -3992.06147 -3990.11788 -3991.41766     0.42004     1.12804    -0.98860
  Local    2803.52662  2200.82050  1931.86928   103.80323   519.13598   224.24320
  n-local -2675.27986 -2675.27986 -2675.27986     0.00000     0.00000     0.00000
  augment  1409.54932  1409.54932  1409.54932     0.00000     0.00000     0.00000
  Kinetic 10497.80936 10497.24831 10511.22282     9.75047    -2.09892     0.14624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.86931   -35.19613   -18.37120    13.06816    -3.40335    -6.86087
  in kB     -19.79719   -25.00186   -13.05013     9.28308    -2.41760    -4.87368
  external pressure =      -19.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.62 kB
  Total+kin.    -3.008      -4.451       5.601       7.379       1.051      -5.933


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.12506081 eV

  energy  without entropy=    -1435.13011458  energy(sigma->0) =    -1435.12674540
 
 d Force =-0.4891624E-01[-0.185E+00, 0.874E-01]  d Energy =-0.4927050E-01 0.354E-03
 d Force =-0.1693717E+02[-0.197E+02,-0.142E+02]  d Ewald  =-0.1693738E+02 0.209E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.125061  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.726373 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5285: real time    0.5797
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4645.12       4577.48

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6347: real time   15.9061


--------------------------------------- Iteration   1874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0639
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7454: real time    3.7458
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.8985

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7898230E-01  (-0.5047950E-02)
 number of electron     896.0000191 magnetization 
 augmentation part      199.6521960 magnetization 

  free energy =  -0.143504605209E+04  energy without entropy=  -0.143505123537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6730: real time    3.6733
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8012: real time    3.8389

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1003220E-01  (-0.1072669E-01)
 number of electron     896.0000191 magnetization 
 augmentation part      199.6486816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.2197  2.2197  1.8981  1.8981  1.6834  1.3535  1.3535  1.2673  1.2673  1.1771
  0.9245  0.9245  0.6383  0.6383  0.7903  0.7903  0.5976  0.5976  0.6644  0.6644
  0.5750  0.5750  0.4463  0.4463  0.2341  0.3444  0.3444  0.3904  0.3904  0.4251
  0.4251  0.3060  0.3275  0.3662  0.3938  0.3938  0.4296  0.4225  0.4225

  free energy =  -0.143505608429E+04  energy without entropy=  -0.143506106311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0744
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4224: real time    3.4227
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5589: real time    3.5911

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4057826E-03  (-0.5745018E-03)
 number of electron     896.0000191 magnetization 
 augmentation part      199.6486190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1373  2.1373  1.9501  1.7827  1.3891  1.3891  1.2651  1.2651  0.9676  0.9676
  0.6114  0.6114  0.8261  0.7007  0.7007  0.6947  0.6947  0.7423  0.6097  0.6097
  0.2491  0.4315  0.4315  0.3886  0.3886  0.3245  0.3245  0.4476  0.4476  0.3271
  0.3769  0.3769  0.4339  0.3817  0.3817

  free energy =  -0.143505649007E+04  energy without entropy=  -0.143506166120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1874(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2928: real time    2.2931
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3553: real time    2.3902

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2752768E-04  (-0.6854809E-04)
 number of electron     896.0000191 magnetization 
 augmentation part      199.6486190 magnetization 

  free energy =  -0.143505651760E+04  energy without entropy=  -0.143506150015E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17430.23263-17144.39396-16930.71530   -28.60355  -275.91294  -146.95771
  Hartree  2331.02311  2647.82341  2738.81042   -52.46121  -241.85528   -84.83700
  E(xc)   -3992.14093 -3990.10118 -3991.30228     0.49442     1.18241    -0.86758
  Local    2807.65415  2195.61596  1895.39246    83.93785   514.59079   224.27702
  n-local -2675.80958 -2675.80958 -2675.80958     0.00000     0.00000     0.00000
  augment  1409.42521  1409.42521  1409.42521     0.00000     0.00000     0.00000
  Kinetic 10498.45005 10497.58556 10511.30204     9.88630    -1.82802     0.57953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.26211   -35.48606   -18.52851    13.25381    -3.82304    -7.80576
  in kB     -19.36586   -25.20781   -13.16188     9.41495    -2.71573    -5.54488
  external pressure =      -19.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.59 kB
  Total+kin.    -2.531      -4.668       5.441       7.520       0.997      -6.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.05651760 eV

  energy  without entropy=    -1435.06150015  energy(sigma->0) =    -1435.05817845
 
 d Force =-0.6819212E-01[-0.205E+00, 0.688E-01]  d Energy =-0.6854321E-01 0.351E-03
 d Force =-0.1917389E+02[-0.219E+02,-0.164E+02]  d Ewald  =-0.1917411E+02 0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.056518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.657830 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5377: real time    0.5933
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4644.56       4579.17

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5426: real time   15.8035


--------------------------------------- Iteration   1875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7678: real time    3.7682
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9265

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1027268E+00  (-0.5959433E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6546716 magnetization 

  free energy =  -0.143495376331E+04  energy without entropy=  -0.143495576731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0685
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6333: real time    3.6337
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.7958

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1190692E-01  (-0.1257361E-01)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6511538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.2047  2.2047  1.8675  1.8675  1.4044  1.4044  1.3112  1.3112  1.0594  1.0594
  0.8576  0.8576  0.6728  0.6728  0.8204  0.5962  0.5962  0.7053  0.7053  0.5684
  0.5684  0.2558  0.4389  0.4389  0.3849  0.3849  0.3279  0.3279  0.5222  0.3313
  0.3685  0.3685  0.4185  0.4185  0.3777  0.4161  0.4335

  free energy =  -0.143496567023E+04  energy without entropy=  -0.143496753691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3628: real time    3.3631
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5024: real time    3.5266

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4824061E-03  (-0.6407745E-03)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6516725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2151  2.2151  1.8641  1.8641  1.3968  1.3968  1.3388  1.3388  1.1173  1.1173
  0.7220  0.7220  0.8290  0.8290  0.8207  0.5997  0.5997  0.7017  0.7017  0.6065
  0.4330  0.4330  0.4980  0.4980  0.2615  0.3772  0.3772  0.3157  0.3157  0.5225
  0.3313  0.4512  0.4512  0.3731  0.3731  0.3995  0.3995  0.4134

  free energy =  -0.143496615263E+04  energy without entropy=  -0.143496822910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1875(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3539: real time    2.3542
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4251: real time    2.4506

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4599085E-04  (-0.6781261E-04)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6516725 magnetization 

  free energy =  -0.143496619863E+04  energy without entropy=  -0.143496824801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0649: real time    0.0649
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5520: real time    0.5523
    STRESS:  cpu time    0.1951: real time    0.1951
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17429.59466-17143.99024-16910.48407   -15.92114  -274.15442  -149.01925
  Hartree  2331.54165  2650.90046  2756.84364   -44.38642  -241.43801   -84.69668
  E(xc)   -3992.22933 -3990.09777 -3991.21823     0.56950     1.21974    -0.74854
  Local    2807.41418  2192.24015  1857.59733    63.09407   511.90468   224.78309
  n-local -2676.51864 -2676.51864 -2676.51864     0.00000     0.00000     0.00000
  augment  1409.29869  1409.29869  1409.29869     0.00000     0.00000     0.00000
  Kinetic 10499.18845 10498.13414 10511.60567     9.95839    -1.59496     1.00680
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.53115   -35.66470   -18.50710    13.31441    -4.06296    -8.67458
  in kB     -18.84662   -25.33471   -13.14667     9.45800    -2.88616    -6.16206
  external pressure =      -19.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.45 kB
  Total+kin.    -1.969      -4.824       5.429       7.592       1.041      -6.681


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.96619863 eV

  energy  without entropy=    -1434.96824801  energy(sigma->0) =    -1434.96688175
 
 d Force =-0.8990570E-01[-0.228E+00, 0.483E-01]  d Energy =-0.9031897E-01 0.413E-03
 d Force =-0.2127271E+02[-0.240E+02,-0.186E+02]  d Ewald  =-0.2127295E+02 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.966199  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.567511 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5336: real time    0.5895
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4640.62       4579.03

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5427: real time   15.7811


--------------------------------------- Iteration   1876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7383: real time    3.7386
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time    3.8965

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1255415E+00  (-0.6263006E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6598033 magnetization 

  free energy =  -0.143484061116E+04  energy without entropy=  -0.143483592920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0687
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6100: real time    3.6104
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7396: real time    3.7732

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1171280E-01  (-0.1244844E-01)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6557735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.3355  2.2101  1.8578  1.8578  1.3739  1.3739  1.1694  1.1694  0.8582  0.8582
  0.8974  0.8974  0.7043  0.7043  0.6995  0.6995  0.5973  0.5973  0.2140  0.5631
  0.5631  0.5713  0.2978  0.2978  0.4057  0.4057  0.3611  0.3611  0.4221  0.4221
  0.4669  0.4266  0.4266  0.3910  0.3910

  free energy =  -0.143485232395E+04  energy without entropy=  -0.143484787316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3850: real time    3.3853
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5145: real time    3.5476

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4844265E-03  (-0.6478349E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6572882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.3576  2.2107  1.8564  1.8564  1.3710  1.3710  1.1728  1.1728  0.9537  0.9537
  0.8894  0.8894  0.7319  0.7319  0.7385  0.7385  0.5947  0.5947  0.5791  0.5512
  0.5512  0.2183  0.4600  0.4600  0.4149  0.4149  0.3017  0.3017  0.3729  0.3729
  0.4072  0.4072  0.4662  0.4183  0.3755  0.3755

  free energy =  -0.143485280838E+04  energy without entropy=  -0.143484816659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1876(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0682
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2834: real time    2.2836
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3467: real time    2.3792

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3311668E-04  (-0.7630759E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6572882 magnetization 

  free energy =  -0.143485284150E+04  energy without entropy=  -0.143484843408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5533: real time    0.5535
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17426.40995-17144.86397-16889.60061    -3.26235  -272.99975  -150.95305
  Hartree  2334.22817  2653.22010  2775.35990   -36.58423  -241.61698   -84.58645
  E(xc)   -3992.31849 -3990.10231 -3991.16071     0.64567     1.23777    -0.63411
  Local    2802.63809  2191.03661  1818.84263    42.56333   510.58841   225.25952
  n-local -2677.39624 -2677.39624 -2677.39624     0.00000     0.00000     0.00000
  augment  1409.19111  1409.19111  1409.19111     0.00000     0.00000     0.00000
  Kinetic 10499.96042 10498.91589 10512.11814     9.93171    -1.40408     1.42991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.73837   -35.63028   -18.27726    13.29412    -4.19464    -9.48417
  in kB     -18.28346   -25.31026   -12.98340     9.44359    -2.97969    -6.73716
  external pressure =      -18.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.21 kB
  Total+kin.    -1.365      -4.849       5.584       7.623       1.127      -7.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.85284150 eV

  energy  without entropy=    -1434.84843408  energy(sigma->0) =    -1434.85137236
 
 d Force =-0.1131548E+00[-0.252E+00, 0.253E-01]  d Energy =-0.1133571E+00 0.202E-03
 d Force =-0.2319452E+02[-0.259E+02,-0.205E+02]  d Ewald  =-0.2319475E+02 0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.852841  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.454154 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5222: real time    0.5805
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4642.88       4578.61

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4124: real time   15.6646


--------------------------------------- Iteration   1877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0673
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7099: real time    3.7102
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8379: real time    3.8672

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1479910E+00  (-0.5955458E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6647504 magnetization 

  free energy =  -0.143470481743E+04  energy without entropy=  -0.143469093523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0684
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6457: real time    3.6460
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8084

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1125589E-01  (-0.1206687E-01)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6628082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.3086  2.1830  1.9000  1.9000  1.4612  1.4612  1.2707  1.2707  1.0136  0.8756
  0.8756  0.9127  0.9127  0.9085  0.6718  0.6718  0.5937  0.5937  0.6628  0.6628
  0.2280  0.5421  0.5421  0.3889  0.3889  0.5142  0.5142  0.4400  0.4400  0.2982
  0.2982  0.3824  0.3824  0.3447  0.4598  0.3911  0.3911  0.4115

  free energy =  -0.143471607332E+04  energy without entropy=  -0.143470240461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3672: real time    3.3675
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5051: real time    3.5305

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4423847E-03  (-0.6333068E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6616729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3244  2.2283  1.8644  1.8644  1.5350  1.5350  1.3221  1.3221  1.0024  0.9195
  0.9195  0.9290  0.9290  0.6111  0.6111  0.7827  0.7827  0.6148  0.6148  0.6883
  0.6883  0.2240  0.3773  0.3773  0.5355  0.5355  0.4458  0.4458  0.3021  0.3021
  0.4072  0.4072  0.3809  0.3809  0.4442  0.4442  0.4678  0.3700  0.4108

  free energy =  -0.143471651570E+04  energy without entropy=  -0.143470282874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1877(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3414: real time    2.3416
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4128: real time    2.4403

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1860190E-04  (-0.7646375E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6616729 magnetization 

  free energy =  -0.143471653430E+04  energy without entropy=  -0.143470280824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17420.77644-17147.03902-16868.15307     9.18665  -272.43628  -152.64736
  Hartree  2338.52332  2655.11225  2794.33639   -28.56763  -242.67614   -84.78666
  E(xc)   -3992.42179 -3990.13245 -3991.15067     0.71971     1.23573    -0.53012
  Local    2793.93617  2191.64544  1779.13006    21.99867   510.97086   225.93295
  n-local -2678.40901 -2678.40901 -2678.40901     0.00000     0.00000     0.00000
  augment  1409.04151  1409.04151  1409.04151     0.00000     0.00000     0.00000
  Kinetic 10500.68311 10499.86415 10512.78930     9.81466    -1.24987     1.85554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.05461   -35.54861   -18.04697    13.15206    -4.15571   -10.17565
  in kB     -17.79775   -25.25224   -12.81981     9.34267    -2.95204    -7.22836
  external pressure =      -18.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.02 kB
  Total+kin.    -0.839      -4.860       5.761       7.584       1.293      -7.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.71653430 eV

  energy  without entropy=    -1434.70280824  energy(sigma->0) =    -1434.71195895
 
 d Force =-0.1361100E+00[-0.275E+00, 0.233E-02]  d Energy =-0.1363072E+00 0.197E-03
 d Force =-0.2490598E+02[-0.276E+02,-0.223E+02]  d Ewald  =-0.2490619E+02 0.217E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.716534  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.317847 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5383: real time    0.5923
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4639.36       4575.52

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5094: real time   15.7398


--------------------------------------- Iteration   1878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6790: real time    3.6794
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8114: real time    3.8409

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1683999E+00  (-0.5309518E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6694783 magnetization 

  free energy =  -0.143454811580E+04  energy without entropy=  -0.143452406307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0664
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.6156: real time    3.6159
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7530: real time    3.7772

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9891679E-02  (-0.1069455E-01)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6648183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2743  2.2743  1.8696  1.8696  1.4401  1.4401  1.3857  1.3857  1.0886  1.0886
  0.8551  0.8551  0.7252  0.7252  0.6071  0.6071  0.6947  0.6947  0.5862  0.5862
  0.2323  0.4157  0.4157  0.2922  0.2922  0.3990  0.3990  0.4297  0.4297  0.3813
  0.3813  0.3636  0.3636  0.4395  0.4277  0.4277

  free energy =  -0.143455800748E+04  energy without entropy=  -0.143453418700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3502: real time    3.3505
       DOS:  cpu time    0.0021: real time    0.0045
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4888: real time    3.5134

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2766112E-03  (-0.6046254E-03)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6659437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.3007  2.3007  1.8738  1.8738  1.4511  1.4511  1.3641  1.3641  1.0797  1.0797
  0.8899  0.8899  0.7862  0.7862  0.6042  0.6042  0.6859  0.6859  0.5757  0.5757
  0.2282  0.4593  0.4593  0.3758  0.3758  0.3079  0.3079  0.4026  0.4026  0.3554
  0.3554  0.4544  0.4544  0.4211  0.4211  0.4071  0.4071

  free energy =  -0.143455828409E+04  energy without entropy=  -0.143453434310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1878(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0898
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4259: real time    2.4261
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4870: real time    2.5434

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1414989E-04  (-0.7211525E-04)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6659437 magnetization 

  free energy =  -0.143455829824E+04  energy without entropy=  -0.143453449856E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17412.82623-17150.50685-16846.25963    21.24621  -272.44360  -153.99667
  Hartree  2344.78723  2656.22047  2813.30262   -20.58933  -244.59126   -85.09257
  E(xc)   -3992.55147 -3990.20209 -3991.19495     0.79791     1.21104    -0.43282
  Local    2780.87968  2194.25403  1738.94591     1.85823   512.99879   226.49520
  n-local -2679.49123 -2679.49123 -2679.49123     0.00000     0.00000     0.00000
  augment  1408.78840  1408.78840  1408.78840     0.00000     0.00000     0.00000
  Kinetic 10501.36400 10500.99516 10513.57814     9.57017    -1.12536     2.25561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.68110   -35.57359   -17.96222    12.88319    -3.95038   -10.77124
  in kB     -17.53242   -25.26999   -12.75961     9.15168    -2.80619    -7.65144
  external pressure =      -18.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.12 kB
  Total+kin.    -0.534      -4.968       5.856       7.472       1.530      -7.523


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.55829824 eV

  energy  without entropy=    -1434.53449856  energy(sigma->0) =    -1434.55036501
 
 d Force =-0.1578142E+00[-0.296E+00,-0.196E-01]  d Energy =-0.1582361E+00 0.422E-03
 d Force =-0.2637614E+02[-0.290E+02,-0.238E+02]  d Ewald  =-0.2637632E+02 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.558298  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.159611 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5300: real time    0.5862
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36879.19 KBytes
  max/ min on nodes  :       4640.91       4579.73

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5040: real time   15.7692


--------------------------------------- Iteration   1879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0683
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7400: real time    3.7403
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8702: real time    3.8978

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1881295E+00  (-0.5569394E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.6688227 magnetization 

  free energy =  -0.143437015462E+04  energy without entropy=  -0.143433719914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0726
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6615: real time    3.6618
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8003: real time    3.8288

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9760115E-02  (-0.1067275E-01)
 number of electron     895.9999911 magnetization 
 augmentation part      199.6704378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.3138  2.3138  1.8272  1.8272  1.7723  1.3668  1.3668  1.3620  1.1006  1.1006
  1.0033  1.0033  0.8446  0.8446  0.6132  0.6132  0.7154  0.7154  0.6040  0.6040
  0.5576  0.5576  0.2274  0.3764  0.3764  0.4288  0.4288  0.4502  0.4502  0.2948
  0.2948  0.4333  0.4333  0.4344  0.3679  0.3679  0.3533  0.3801  0.3801

  free energy =  -0.143437991473E+04  energy without entropy=  -0.143434685725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0723
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4290: real time    3.4292
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5582: real time    3.5944

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3363245E-03  (-0.5894378E-03)
 number of electron     895.9999911 magnetization 
 augmentation part      199.6720451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.4299  1.9761  1.9761  1.6597  1.6597  1.3512  1.3512  1.0932  1.0932  0.9711
  0.9711  0.9046  0.6356  0.6356  0.7354  0.7354  0.5950  0.5950  0.6544  0.3997
  0.3997  0.2507  0.2752  0.4274  0.4274  0.3305  0.3305  0.3903  0.3903  0.4606
  0.4606  0.4215  0.4215  0.4075  0.3680

  free energy =  -0.143438025106E+04  energy without entropy=  -0.143434720447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1879(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0689
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2879: real time    2.2881
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3522: real time    2.3850

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2506443E-04  (-0.6435539E-04)
 number of electron     895.9999911 magnetization 
 augmentation part      199.6720451 magnetization 

  free energy =  -0.143438027612E+04  energy without entropy=  -0.143434714188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5608: real time    0.5612
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17402.71719-17155.22447-16824.07190    32.74725  -272.99268  -154.90984
  Hartree  2352.50334  2656.71463  2832.73713   -12.87869  -247.10129   -85.44737
  E(xc)   -3992.66973 -3990.27177 -3991.25430     0.87041     1.16057    -0.34387
  Local    2764.36247  2198.87733  1698.17610   -17.46210   516.33276   226.82707
  n-local -2680.66166 -2680.66166 -2680.66166     0.00000     0.00000     0.00000
  augment  1408.57683  1408.57683  1408.57683     0.00000     0.00000     0.00000
  Kinetic 10502.02925 10502.31170 10514.50045     9.21583    -1.02529     2.61830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.20817   -35.30889   -17.62883    12.49270    -3.62593   -11.25570
  in kB     -17.19647   -25.08196   -12.52279     8.87429    -2.57571    -7.99558
  external pressure =      -18.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.37 kB
  Total+kin.    -0.156      -4.890       6.146       7.289       1.801      -7.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.38027612 eV

  energy  without entropy=    -1434.34714188  energy(sigma->0) =    -1434.36923137
 
 d Force =-0.1776374E+00[-0.316E+00,-0.396E-01]  d Energy =-0.1780221E+00 0.385E-03
 d Force =-0.2757931E+02[-0.301E+02,-0.250E+02]  d Ewald  =-0.2757945E+02 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0069

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.380276  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.981589 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5485: real time    0.6363
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4644.42       4580.44

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5587: real time   15.8547


--------------------------------------- Iteration   1880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0686
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7729: real time    3.7733
       DOS:  cpu time    0.0022: real time    0.0280
    CHARGE:  cpu time    0.0587: real time    0.0667
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9043: real time    3.9657

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2060277E+00  (-0.4999794E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.6808423 magnetization 

  free energy =  -0.143417422331E+04  energy without entropy=  -0.143413389331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1697
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6595: real time    3.6598
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.9230

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1060687E-01  (-0.1127337E-01)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6791367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.4065  2.0210  2.0210  1.6568  1.6568  1.3392  1.3392  1.0590  1.0590  1.0310
  1.0310  0.8603  0.8603  0.6614  0.6614  0.4638  0.4638  0.6581  0.6581  0.6603
  0.6603  0.5287  0.4403  0.4403  0.3989  0.3989  0.2823  0.2932  0.2932  0.4493
  0.4493  0.4166  0.4166  0.3378  0.3536  0.3967  0.3783

  free energy =  -0.143418483018E+04  energy without entropy=  -0.143414443775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4140: real time    3.4143
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5525: real time    3.5799

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4374938E-03  (-0.5669452E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.6782792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3953  2.0152  2.0152  1.6624  1.6624  1.4153  1.2199  1.2199  1.0899  1.0899
  0.7419  0.7419  0.9458  0.9458  0.8565  0.7049  0.7049  0.4986  0.4986  0.6173
  0.6173  0.4392  0.4392  0.5099  0.2804  0.2991  0.2991  0.4638  0.4245  0.4245
  0.4121  0.4121  0.3663  0.3663  0.3650  0.3650  0.3978  0.3631

  free energy =  -0.143418526768E+04  energy without entropy=  -0.143414522782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1880(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0688
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2948: real time    2.2950
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3676: real time    2.3923

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2501666E-04  (-0.6144409E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.6782792 magnetization 

  free energy =  -0.143418529269E+04  energy without entropy=  -0.143414515479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0673: real time    0.0674
    FORHAR:  cpu time    0.0419: real time    0.0468
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17390.62615-17161.11732-16801.77737    43.53425  -274.04972  -155.31282
  Hartree  2362.02425  2656.47950  2852.11990    -5.32903  -250.58375   -85.96379
  E(xc)   -3992.78602 -3990.35649 -3991.34088     0.93857     1.08785    -0.26728
  Local    2744.11960  2205.50446  1657.46886   -35.96002   521.36867   226.96190
  n-local -2681.88000 -2681.88000 -2681.88000     0.00000     0.00000     0.00000
  augment  1408.35287  1408.35287  1408.35287     0.00000     0.00000     0.00000
  Kinetic 10502.64637 10503.77492 10515.49205     8.75261    -0.95935     2.95264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.78057   -34.87354   -17.19605    11.93639    -3.13631   -11.62935
  in kB     -16.89272   -24.77271   -12.21535     8.47911    -2.22790    -8.26100
  external pressure =      -17.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.67 kB
  Total+kin.     0.192      -4.711       6.526       7.002       2.135      -7.825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.18529269 eV

  energy  without entropy=    -1434.14515479  energy(sigma->0) =    -1434.17191339
 
 d Force =-0.1945310E+00[-0.332E+00,-0.572E-01]  d Energy =-0.1949834E+00 0.452E-03
 d Force =-0.2849281E+02[-0.310E+02,-0.260E+02]  d Ewald  =-0.2849288E+02 0.709E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.185293  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.786605 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5387: real time    0.6146
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4650.61       4579.17

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5831: real time   15.9861


--------------------------------------- Iteration   1881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0652
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7487: real time    3.7491
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8771: real time    3.9034

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2190659E+00  (-0.5310711E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6866250 magnetization 

  free energy =  -0.143396620177E+04  energy without entropy=  -0.143392160212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6774: real time    3.6777
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8421

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1111016E-01  (-0.1175026E-01)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6874591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.3692  1.8438  1.8438  1.5491  1.5491  1.2777  1.2777  1.3263  0.7410  0.7410
  0.9959  0.9959  0.8675  0.6640  0.6640  0.7279  0.6961  0.6961  0.4402  0.4402
  0.3794  0.3794  0.5441  0.4736  0.4736  0.2840  0.2840  0.3260  0.3260  0.3879
  0.3879  0.4435  0.4435  0.3613  0.4031

  free energy =  -0.143397731193E+04  energy without entropy=  -0.143393251609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0688
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3655: real time    3.3657
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4934: real time    3.5277

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4395502E-03  (-0.5783053E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6870543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.3605  1.8143  1.8143  1.5399  1.5399  1.2900  1.2900  1.3268  1.1084  1.1084
  0.7480  0.7480  0.9389  0.7567  0.7567  0.6301  0.6301  0.6451  0.4673  0.4673
  0.5502  0.3443  0.3443  0.4770  0.4770  0.2821  0.2821  0.4662  0.4662  0.4025
  0.4025  0.3445  0.3635  0.3635  0.4465  0.4019

  free energy =  -0.143397775148E+04  energy without entropy=  -0.143393329034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1881(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2334: real time    2.2337
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2966: real time    2.3282

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3683124E-04  (-0.5970311E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6870543 magnetization 

  free energy =  -0.143397778831E+04  energy without entropy=  -0.143393318115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5529: real time    0.5531
    STRESS:  cpu time    0.1966: real time    0.1967
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0259
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17376.73980-17168.08064-16779.60053    53.46855  -275.57642  -155.15227
  Hartree  2372.71134  2655.76898  2871.28732     1.96181  -254.62172   -86.38101
  E(xc)   -3992.88592 -3990.44275 -3991.44197     1.00232     0.99235    -0.20034
  Local    2720.92777  2213.71281  1617.19663   -53.36624   527.63607   226.60917
  n-local -2683.11564 -2683.11564 -2683.11564     0.00000     0.00000     0.00000
  augment  1408.16440  1408.16440  1408.16440     0.00000     0.00000     0.00000
  Kinetic 10503.22549 10505.36444 10516.57800     8.20043    -0.93746     3.24810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.34384   -34.25987   -16.56326    11.26689    -2.50718   -11.87634
  in kB     -16.58249   -24.33678   -11.76585     8.00353    -1.78100    -8.43646
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.06 kB
  Total+kin.     0.551      -4.422       7.064       6.647       2.513      -7.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.97778831 eV

  energy  without entropy=    -1433.93318115  energy(sigma->0) =    -1433.96291926
 
 d Force =-0.2070837E+00[-0.343E+00,-0.708E-01]  d Energy =-0.2075044E+00 0.421E-03
 d Force =-0.2909986E+02[-0.316E+02,-0.266E+02]  d Ewald  =-0.2909986E+02-0.151E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.977788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.579101 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5384: real time    0.6997
    FEWALD:  cpu time    0.0085: real time    0.0138

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4644.70       4578.75

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4323: real time   15.8405


--------------------------------------- Iteration   1882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0827
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7771: real time    3.7775
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9093: real time    3.9510

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2253593E+00  (-0.5110830E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.6972524 magnetization 

  free energy =  -0.143375239223E+04  energy without entropy=  -0.143370516521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0687
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6478: real time    3.6481
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8111

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1016264E-01  (-0.1091319E-01)
 number of electron     895.9999981 magnetization 
 augmentation part      199.6950104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.3797  1.8846  1.8846  1.4596  1.4596  1.3209  1.3209  1.3470  1.1593  1.1593
  1.1096  0.8029  0.8029  0.8102  0.8102  0.7042  0.7042  0.6601  0.6601  0.4556
  0.4556  0.5383  0.3689  0.3689  0.4738  0.4738  0.2888  0.2888  0.4621  0.4621
  0.3908  0.3908  0.3375  0.3375  0.3851  0.3851  0.3646  0.4289

  free energy =  -0.143376255487E+04  energy without entropy=  -0.143371539962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0738
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3513: real time    3.3516
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4911: real time    3.5200

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3628480E-03  (-0.5577889E-03)
 number of electron     895.9999981 magnetization 
 augmentation part      199.6957111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.4021  1.9114  1.9114  1.4031  1.4031  1.4109  1.4109  1.4041  1.1608  1.1608
  1.0065  0.9412  0.9412  0.7977  0.7977  0.7093  0.7093  0.6194  0.6194  0.4212
  0.4212  0.5075  0.5075  0.5499  0.4743  0.4743  0.4671  0.4671  0.3688  0.3688
  0.2969  0.2969  0.3273  0.3273  0.4002  0.4002  0.4126  0.3623  0.3704

  free energy =  -0.143376291772E+04  energy without entropy=  -0.143371606044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1882(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0674
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2989: real time    2.2992
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3620: real time    2.3938

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.6320377E-05  (-0.6430759E-04)
 number of electron     895.9999981 magnetization 
 augmentation part      199.6957111 magnetization 

  free energy =  -0.143376292404E+04  energy without entropy=  -0.143371578773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.25105-17175.97987-16757.79921    62.43209  -277.53131  -154.39516
  Hartree  2384.72546  2654.15829  2889.84660     8.76178  -259.36463   -86.98547
  E(xc)   -3992.98413 -3990.54186 -3991.56181     1.06080     0.87265    -0.14082
  Local    2694.76701  2223.80216  1577.95215   -69.33512   535.21899   226.06291
  n-local -2684.38538 -2684.38538 -2684.38538     0.00000     0.00000     0.00000
  augment  1407.97328  1407.97328  1407.97328     0.00000     0.00000     0.00000
  Kinetic 10503.77325 10507.01623 10517.69871     7.57707    -0.95315     3.51069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.01303   -33.58863   -15.90714    10.49662    -1.75745   -11.94786
  in kB     -16.34749   -23.85996   -11.29977     7.45636    -1.24842    -8.48726
  external pressure =      -17.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.45 kB
  Total+kin.     0.841      -4.109       7.633       6.231       2.921      -7.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76292404 eV

  energy  without entropy=    -1433.71578773  energy(sigma->0) =    -1433.74721194
 
 d Force =-0.2147564E+00[-0.350E+00,-0.794E-01]  d Energy =-0.2148643E+00 0.108E-03
 d Force =-0.2939060E+02[-0.318E+02,-0.270E+02]  d Ewald  =-0.2939051E+02-0.827E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.762924  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.364237 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5385: real time    0.5896
    FEWALD:  cpu time    0.0093: real time    0.0095

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4645.69       4581.84

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5279: real time   15.7776


--------------------------------------- Iteration   1883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7363: real time    3.7367
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8674: real time    3.8954

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2277430E+00  (-0.5154453E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7042892 magnetization 

  free energy =  -0.143353517476E+04  energy without entropy=  -0.143348575932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7828: real time    3.8167

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1047696E-01  (-0.1122509E-01)
 number of electron     895.9999941 magnetization 
 augmentation part      199.7027195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.3244  1.9231  1.9231  1.4571  1.4571  1.3332  1.3332  1.0941  1.0941  0.9986
  0.9986  1.0561  0.8273  0.7156  0.7156  0.6607  0.6607  0.4203  0.4203  0.5196
  0.5196  0.5693  0.3614  0.3614  0.2796  0.4399  0.4399  0.4014  0.4014  0.3761
  0.3761  0.3299  0.3299  0.3436  0.4019  0.4421

  free energy =  -0.143354565173E+04  energy without entropy=  -0.143349619620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0662
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3989: real time    3.3992
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5306: real time    3.5615

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4143622E-03  (-0.6091601E-03)
 number of electron     895.9999941 magnetization 
 augmentation part      199.7038452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.3770  1.9086  1.9086  1.5465  1.5465  1.4082  1.2432  1.1175  1.1175  1.1277
  1.1277  1.0356  0.8395  0.6807  0.6807  0.7059  0.7059  0.4339  0.4339  0.5682
  0.5238  0.5238  0.4468  0.4468  0.3604  0.3604  0.2860  0.3117  0.3117  0.3760
  0.3760  0.4134  0.4134  0.3597  0.4333  0.4333  0.3913

  free energy =  -0.143354606609E+04  energy without entropy=  -0.143349669397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1883(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0696
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3142: real time    2.3144
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3866: real time    2.4118

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3429427E-04  (-0.7144985E-04)
 number of electron     895.9999941 magnetization 
 augmentation part      199.7038452 magnetization 

  free energy =  -0.143354610038E+04  energy without entropy=  -0.143349665514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17344.35301-17184.65463-16736.66702    70.32928  -279.87394  -153.03239
  Hartree  2397.70330  2652.30973  2908.18344    15.20326  -264.71841   -87.70730
  E(xc)   -3993.08863 -3990.65656 -3991.71399     1.11522     0.73316    -0.08998
  Local    2666.18224  2234.91856  1539.58085   -83.93146   543.94586   225.19526
  n-local -2685.64566 -2685.64566 -2685.64566     0.00000     0.00000     0.00000
  augment  1407.75386  1407.75386  1407.75386     0.00000     0.00000     0.00000
  Kinetic 10504.26907 10508.66305 10518.85987     6.90574    -1.00729     3.75239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.81031   -32.94311   -15.28011     9.62204    -0.92062   -11.88203
  in kB     -16.20349   -23.40141   -10.85435     6.83510    -0.65397    -8.44050
  external pressure =      -16.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.80 kB
  Total+kin.     1.046      -3.828       8.191       5.751       3.336      -7.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.54610038 eV

  energy  without entropy=    -1433.49665514  energy(sigma->0) =    -1433.52961864
 
 d Force =-0.2168215E+00[-0.351E+00,-0.829E-01]  d Energy =-0.2168237E+00 0.214E-05
 d Force =-0.2935547E+02[-0.317E+02,-0.270E+02]  d Ewald  =-0.2935528E+02-0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.546100  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.147413 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5389: real time    0.5947
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36877.78 KBytes
  max/ min on nodes  :       4645.41       4584.38

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5275: real time   15.9116


--------------------------------------- Iteration   1884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.1167
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7044: real time    3.7137
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8338: real time    3.9201

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2237451E+00  (-0.5104951E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7112317 magnetization 

  free energy =  -0.143332232097E+04  energy without entropy=  -0.143326909690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0662
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6755: real time    3.6758
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8064: real time    3.8374

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9954126E-02  (-0.1075169E-01)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7095962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3574  1.8984  1.8984  1.6907  1.4215  1.4215  1.3429  1.3429  1.1715  1.1715
  1.1716  1.1716  0.8550  0.7241  0.7241  0.7291  0.7291  0.4155  0.4155  0.5023
  0.5023  0.5766  0.5766  0.5462  0.3752  0.3752  0.4404  0.4404  0.2802  0.4698
  0.4698  0.3267  0.3267  0.3588  0.3588  0.3990  0.3990  0.3720  0.4177

  free energy =  -0.143333227510E+04  energy without entropy=  -0.143327935300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4088: real time    3.4091
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5490: real time    3.5718

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4509082E-03  (-0.5626789E-03)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7105031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.3521  1.8902  1.8902  1.5181  1.5181  1.3316  1.3316  1.2907  1.2907  1.1675
  0.8471  0.8471  0.7143  0.7143  0.4015  0.4015  0.5345  0.5345  0.4804  0.4804
  0.5410  0.5410  0.5610  0.3894  0.3894  0.2881  0.3549  0.3549  0.3290  0.3290
  0.4544  0.4544  0.4041  0.4041  0.4081

  free energy =  -0.143333272601E+04  energy without entropy=  -0.143327982596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1884(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2379: real time    2.2381
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3107: real time    2.3327

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1427792E-04  (-0.6363357E-04)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7105031 magnetization 

  free energy =  -0.143333274029E+04  energy without entropy=  -0.143327978709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0570
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.23762-17193.91613-16716.52325    77.08974  -282.56474  -151.07492
  Hartree  2411.54586  2649.84444  2925.68977    21.06655  -270.38917   -88.27354
  E(xc)   -3993.19216 -3990.78365 -3991.89529     1.16328     0.57864    -0.04984
  Local    2635.41152  2247.27683  1502.96018   -96.87453   553.47551   223.73175
  n-local -2686.87270 -2686.87270 -2686.87270     0.00000     0.00000     0.00000
  augment  1407.50284  1407.50284  1407.50284     0.00000     0.00000     0.00000
  Kinetic 10504.70519 10510.29494 10520.08149     6.22220    -1.15240     4.02314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.76855   -32.28490   -14.68843     8.66724    -0.05216   -11.64341
  in kB     -16.17382   -22.93384   -10.43405     6.15685    -0.03705    -8.27099
  external pressure =      -16.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      2.11 kB
  Total+kin.     1.144      -3.549       8.732       5.219       3.720      -7.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.33274029 eV

  energy  without entropy=    -1433.27978709  energy(sigma->0) =    -1433.31508922
 
 d Force =-0.2127854E+00[-0.345E+00,-0.804E-01]  d Energy =-0.2133601E+00 0.575E-03
 d Force =-0.2899788E+02[-0.313E+02,-0.267E+02]  d Ewald  =-0.2899757E+02-0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.332740  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.934053 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5411: real time    0.5950
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4642.03       4583.11

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4741: real time   15.7552


--------------------------------------- Iteration   1885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7151: real time    3.7155
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8494: real time    3.8746

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2150174E+00  (-0.5926237E-02)
 number of electron     895.9999443 magnetization 
 augmentation part      199.7160739 magnetization 

  free energy =  -0.143311770861E+04  energy without entropy=  -0.143305917312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6352: real time    3.6356
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7664: real time    3.8002

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1051478E-01  (-0.1132510E-01)
 number of electron     895.9999444 magnetization 
 augmentation part      199.7200563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.0218  2.0218  1.9048  1.5135  1.5135  1.4302  1.3494  1.3494  1.3079  1.3079
  0.9055  0.9055  0.6413  0.6413  0.7148  0.7148  0.4158  0.4158  0.4995  0.4995
  0.5706  0.5706  0.5914  0.4237  0.4237  0.5144  0.2719  0.3728  0.3728  0.4460
  0.4247  0.4247  0.3417  0.3417  0.3667  0.3667  0.3828

  free energy =  -0.143312822339E+04  energy without entropy=  -0.143306916474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.4654: real time    3.4657
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5948: real time    3.6260

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4539040E-03  (-0.6564824E-03)
 number of electron     895.9999444 magnetization 
 augmentation part      199.7189652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.0243  1.9674  1.9674  1.5943  1.5189  1.5189  1.3144  1.3144  1.2617  1.2617
  0.9359  0.9359  0.6672  0.6672  0.7246  0.7246  0.4222  0.4222  0.5150  0.5150
  0.5597  0.5597  0.3279  0.3279  0.5231  0.4026  0.4026  0.4636  0.4636  0.3006
  0.4626  0.4329  0.3855  0.3855  0.3507  0.3507  0.3739  0.3739

  free energy =  -0.143312867729E+04  energy without entropy=  -0.143306983537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1885(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3277: real time    2.3279
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3992: real time    2.4242

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2038611E-04  (-0.7462837E-04)
 number of electron     895.9999444 magnetization 
 augmentation part      199.7189652 magnetization 

  free energy =  -0.143312869768E+04  energy without entropy=  -0.143306983498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17307.09363-17203.55252-16697.70847    82.66889  -285.56855  -148.55291
  Hartree  2426.15392  2647.36168  2942.09066    26.39921  -276.81884   -88.82578
  E(xc)   -3993.27307 -3990.90118 -3992.07296     1.20871     0.40985    -0.01584
  Local    2602.86424  2260.07984  1468.87220  -108.16938   564.23678   221.82002
  n-local -2688.15073 -2688.15073 -2688.15073     0.00000     0.00000     0.00000
  augment  1407.30239  1407.30239  1407.30239     0.00000     0.00000     0.00000
  Kinetic 10505.12394 10511.92068 10521.36118     5.54580    -1.35175     4.34259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.70443   -31.57131   -13.93720     7.65324     0.90748   -11.23193
  in kB     -16.12828   -22.42694    -9.90040     5.43654     0.64464    -7.97869
  external pressure =      -16.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.47 kB
  Total+kin.     1.265      -3.237       9.391       4.650       4.122      -7.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12869768 eV

  energy  without entropy=    -1433.06983498  energy(sigma->0) =    -1433.10907678
 
 d Force =-0.2032177E+00[-0.335E+00,-0.718E-01]  d Energy =-0.2040426E+00 0.825E-03
 d Force =-0.2832277E+02[-0.306E+02,-0.261E+02]  d Ewald  =-0.2832234E+02-0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.128698  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.730010 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5181: real time    0.5757
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4637.53       4584.52

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5487: real time   15.8081


--------------------------------------- Iteration   1886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0636
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7011: real time    3.7015
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8295: real time    3.8536

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1993841E+00  (-0.5162554E-02)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7301476 magnetization 

  free energy =  -0.143292929319E+04  energy without entropy=  -0.143286165704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0882
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6523: real time    3.6526
       DOS:  cpu time    0.0019: real time    1.2387
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7997: real time    5.0715

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9512087E-02  (-0.1021555E-01)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7273734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.0647  1.9796  1.9796  1.9200  1.3193  1.3193  1.3624  1.3624  1.0665  1.0665
  0.9148  0.9148  0.7397  0.7397  0.6787  0.6787  0.5764  0.5764  0.4199  0.4199
  0.4350  0.4350  0.3776  0.3776  0.4889  0.4889  0.3074  0.3624  0.3624  0.3312
  0.4297  0.4297  0.4043  0.4043  0.3770

  free energy =  -0.143293880528E+04  energy without entropy=  -0.143287169478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.1842
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4825: real time    3.4829
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6088: real time    3.7613

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3743177E-03  (-0.6095985E-03)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7276383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  1.9938  1.9938  2.0129  2.0129  1.3202  1.3202  1.4090  1.3710  1.0750  1.0750
  0.9173  0.9173  0.7375  0.7375  0.7324  0.7324  0.5678  0.5678  0.4693  0.4693
  0.4188  0.4188  0.4877  0.4877  0.3821  0.3821  0.3629  0.3629  0.4570  0.4172
  0.4172  0.3606  0.3606  0.3402  0.3402  0.3847

  free energy =  -0.143293917960E+04  energy without entropy=  -0.143287189223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1886(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2898: real time    2.2900
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3613: real time    2.3833

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1429662E-04  (-0.7143108E-04)
 number of electron     895.9999370 magnetization 
 augmentation part      199.7276383 magnetization 

  free energy =  -0.143293919389E+04  energy without entropy=  -0.143287217314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0513
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.10684-17213.33173-16680.57498    87.04734  -288.85643  -145.51274
  Hartree  2440.94121  2644.51038  2957.09242    30.89366  -283.43285   -89.30104
  E(xc)   -3993.34606 -3991.01683 -3992.25350     1.24953     0.23352     0.00864
  Local    2569.15599  2273.35115  1437.80042  -117.45980   575.57793   219.41343
  n-local -2689.36570 -2689.36570 -2689.36570     0.00000     0.00000     0.00000
  augment  1407.12499  1407.12499  1407.12499     0.00000     0.00000     0.00000
  Kinetic 10505.50624 10513.46825 10522.65011     4.89975    -1.62484     4.73784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.72166   -30.89097   -13.15772     6.63048     1.89734   -10.65387
  in kB     -16.14051   -21.94365    -9.34669     4.71001     1.34779    -7.56807
  external pressure =      -15.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.82 kB
  Total+kin.     1.334      -2.951      10.070       4.077       4.501      -6.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.93919389 eV

  energy  without entropy=    -1432.87217314  energy(sigma->0) =    -1432.91685364
 
 d Force =-0.1890052E+00[-0.320E+00,-0.583E-01]  d Energy =-0.1895038E+00 0.499E-03
 d Force =-0.2734153E+02[-0.295E+02,-0.251E+02]  d Ewald  =-0.2734097E+02-0.558E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.939194  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.540506 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5472: real time    0.6339
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4637.53       4584.94

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5681: real time   17.2893


--------------------------------------- Iteration   1887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0731
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7170: real time    3.7176
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8472: real time    3.8803

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1801078E+00  (-0.4124000E-02)
 number of electron     895.9999485 magnetization 
 augmentation part      199.7340629 magnetization 

  free energy =  -0.143275907175E+04  energy without entropy=  -0.143268232177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6709: real time    3.6713
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8085: real time    3.8363

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8674334E-02  (-0.9324400E-02)
 number of electron     895.9999484 magnetization 
 augmentation part      199.7385550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2278  1.9538  1.9538  1.8846  1.5272  1.3280  1.3280  1.2811  1.1649  1.1649
  0.9643  0.9643  0.8620  0.8620  0.6729  0.6729  0.5789  0.5789  0.4189  0.4189
  0.4807  0.4807  0.5517  0.5517  0.4165  0.4165  0.2904  0.3614  0.3614  0.3187
  0.3560  0.3560  0.4605  0.4605  0.4304  0.4304  0.3877  0.4000

  free energy =  -0.143276774609E+04  energy without entropy=  -0.143269125530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0708
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4320: real time    3.4324
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5714: real time    3.5982

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3527613E-03  (-0.5019996E-03)
 number of electron     895.9999484 magnetization 
 augmentation part      199.7353459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2227  1.9737  1.9737  1.8869  1.5718  1.3204  1.3204  1.2605  1.2605  1.1421
  1.0322  1.0322  0.8734  0.8734  0.7098  0.7098  0.6556  0.6556  0.5917  0.5917
  0.4187  0.4187  0.4458  0.4458  0.4786  0.4786  0.2983  0.4106  0.4106  0.3579
  0.3579  0.3554  0.3554  0.4690  0.4329  0.4329  0.3467  0.3878  0.3917

  free energy =  -0.143276809885E+04  energy without entropy=  -0.143269140801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1887(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0754
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2191: real time    2.2193
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2960: real time    2.3222

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1816359E-04  (-0.6002858E-04)
 number of electron     895.9999484 magnetization 
 augmentation part      199.7353459 magnetization 

  free energy =  -0.143276811701E+04  energy without entropy=  -0.143269140512E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.46205-17223.00770-16665.47454    90.23137  -292.40639  -142.01103
  Hartree  2456.34075  2641.39697  2970.53579    35.02052  -290.25282   -89.64199
  E(xc)   -3993.40877 -3991.12547 -3992.43613     1.28865     0.05078     0.02436
  Local    2534.10120  2286.79666  1410.21353  -125.26107   587.46053   216.44619
  n-local -2690.52594 -2690.52594 -2690.52594     0.00000     0.00000     0.00000
  augment  1406.97177  1406.97177  1406.97177     0.00000     0.00000     0.00000
  Kinetic 10505.85934 10514.90216 10523.90813     4.31289    -1.94666     5.23461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.75518   -30.22304   -12.43888     5.59236     2.90544    -9.94786
  in kB     -16.16433   -21.46918    -8.83606     3.97258     2.06391    -7.06654
  external pressure =      -15.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.14 kB
  Total+kin.     1.395      -2.672      10.704       3.492       4.857      -6.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76811701 eV

  energy  without entropy=    -1432.69140512  energy(sigma->0) =    -1432.74254638
 
 d Force =-0.1710654E+00[-0.301E+00,-0.408E-01]  d Energy =-0.1710769E+00 0.115E-04
 d Force =-0.2606983E+02[-0.282E+02,-0.239E+02]  d Ewald  =-0.2606914E+02-0.692E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.768117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.369430 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5230: real time    0.5759
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4637.81       4586.20

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4629: real time   15.7076


--------------------------------------- Iteration   1888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0668
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6897: real time    3.6900
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8171: real time    3.8458

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1593167E+00  (-0.4552118E-02)
 number of electron     895.9999662 magnetization 
 augmentation part      199.7444791 magnetization 

  free energy =  -0.143260878219E+04  energy without entropy=  -0.143252240585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6778: real time    3.6782
       DOS:  cpu time    0.0019: real time    0.0077
    CHARGE:  cpu time    0.0583: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8500

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8051620E-02  (-0.8781204E-02)
 number of electron     895.9999662 magnetization 
 augmentation part      199.7436437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.2089  2.1076  2.1076  1.7572  1.6466  1.6466  1.3098  1.1455  1.1455  0.9096
  0.9096  0.9454  0.8762  0.6889  0.6889  0.7474  0.5347  0.5347  0.4615  0.4615
  0.4270  0.4270  0.5117  0.5117  0.4021  0.4021  0.2789  0.3396  0.3396  0.3966
  0.3966  0.4458  0.4061  0.4061  0.3768  0.3433

  free energy =  -0.143261683381E+04  energy without entropy=  -0.143253049903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1267
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3996: real time    3.3999
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5272: real time    3.6199

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3552867E-03  (-0.5043717E-03)
 number of electron     895.9999662 magnetization 
 augmentation part      199.7426852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.2025  2.1527  2.1527  1.7535  1.6616  1.6616  1.4281  1.1467  1.1467  0.9408
  0.9408  0.9594  0.8750  0.7002  0.7002  0.7734  0.6101  0.6101  0.5242  0.5242
  0.4071  0.4071  0.4275  0.4275  0.5051  0.3816  0.3816  0.2950  0.3343  0.3343
  0.4036  0.4036  0.4202  0.4107  0.4107  0.3423  0.3806

  free energy =  -0.143261718910E+04  energy without entropy=  -0.143253063130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1888(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0837
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2154: real time    2.2157
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2869: real time    2.3261

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2257742E-04  (-0.5824050E-04)
 number of electron     895.9999662 magnetization 
 augmentation part      199.7426852 magnetization 

  free energy =  -0.143261721168E+04  energy without entropy=  -0.143253069309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5541: real time    0.5543
    STRESS:  cpu time    0.1983: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.34353-17232.32468-16652.74512    92.25469  -296.20173  -138.11240
  Hartree  2471.77909  2638.35919  2982.38213    38.52032  -297.45489   -89.86153
  E(xc)   -3993.46977 -3991.23069 -3992.62290     1.33135    -0.13511     0.03571
  Local    2498.39506  2299.77234  1386.52329  -131.32032   600.06441   212.99396
  n-local -2691.52065 -2691.52065 -2691.52065     0.00000     0.00000     0.00000
  augment  1406.82022  1406.82022  1406.82022     0.00000     0.00000     0.00000
  Kinetic 10506.14042 10516.16468 10525.06129     3.78386    -2.32211     5.81798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.83063   -29.59107   -11.73321     4.56990     3.95057    -9.12628
  in kB     -16.21793   -21.02026    -8.33478     3.24627     2.80632    -6.48293
  external pressure =      -15.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.45 kB
  Total+kin.     1.426      -2.410      11.321       2.917       5.211      -5.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.61721168 eV

  energy  without entropy=    -1432.53069309  energy(sigma->0) =    -1432.58837215
 
 d Force =-0.1507976E+00[-0.281E+00,-0.205E-01]  d Energy =-0.1509053E+00 0.108E-03
 d Force =-0.2453180E+02[-0.267E+02,-0.224E+02]  d Ewald  =-0.2453096E+02-0.831E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.617212  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.218524 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5291: real time    0.6037
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4639.64       4585.22

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3894: real time   15.7322


--------------------------------------- Iteration   1889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0670
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7355: real time    3.7359
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0638
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8626: real time    3.8979

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1400242E+00  (-0.5499978E-02)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7484025 magnetization 

  free energy =  -0.143247716495E+04  energy without entropy=  -0.143238017159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0705
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6422: real time    3.6425
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7786: real time    3.8083

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9436918E-02  (-0.1021174E-01)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7471509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.3225  2.1590  2.1590  1.7718  1.6847  1.6847  1.4773  1.2072  1.2072  1.0559
  0.9722  0.8734  0.8734  0.7449  0.7449  0.6498  0.6498  0.7440  0.5283  0.5283
  0.4058  0.4058  0.4597  0.4597  0.5430  0.4537  0.4537  0.3364  0.3364  0.4080
  0.4080  0.3708  0.3708  0.3372  0.3372  0.3356  0.4073  0.4073  0.3964

  free energy =  -0.143248660187E+04  energy without entropy=  -0.143238978767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0658
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3747: real time    3.3751
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5042: real time    3.5353

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4265125E-03  (-0.5618146E-03)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7485328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.2483  2.2483  1.9034  1.9034  1.4630  1.4033  1.4033  1.1243  1.1243  1.0847
  0.9786  0.6276  0.6276  0.6911  0.6911  0.6398  0.6398  0.4115  0.4115  0.5322
  0.5322  0.5316  0.4566  0.4566  0.2602  0.3950  0.3950  0.4181  0.4181  0.3404
  0.3404  0.4008  0.4008  0.3607  0.3941

  free energy =  -0.143248702838E+04  energy without entropy=  -0.143239036319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1889(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3005: real time    2.3007
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3631: real time    2.3992

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4594848E-04  (-0.6573664E-04)
 number of electron     895.9999847 magnetization 
 augmentation part      199.7485328 magnetization 

  free energy =  -0.143248707433E+04  energy without entropy=  -0.143239038964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.93589-17241.02297-16642.70052    93.17313  -300.23560  -133.88666
  Hartree  2487.35662  2635.57700  2992.35678    41.33621  -304.75154   -90.18078
  E(xc)   -3993.53193 -3991.33125 -3992.80247     1.36863    -0.32308     0.04191
  Local    2462.17579  2311.87770  1367.29027  -135.61953   612.98790   209.31629
  n-local -2692.39913 -2692.39913 -2692.39913     0.00000     0.00000     0.00000
  augment  1406.68551  1406.68551  1406.68551     0.00000     0.00000     0.00000
  Kinetic 10506.37515 10517.24047 10526.05765     3.34977    -2.70563     6.47384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.90536   -29.00415   -11.14338     3.60820     4.97205    -8.23540
  in kB     -16.27101   -20.60334    -7.91579     2.56312     3.53193    -5.85008
  external pressure =      -14.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.71 kB
  Total+kin.     1.457      -2.168      11.846       2.381       5.528      -4.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.48707433 eV

  energy  without entropy=    -1432.39038964  energy(sigma->0) =    -1432.45484610
 
 d Force =-0.1298618E+00[-0.261E+00, 0.107E-02]  d Energy =-0.1301373E+00 0.276E-03
 d Force =-0.2275478E+02[-0.248E+02,-0.207E+02]  d Ewald  =-0.2275382E+02-0.966E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.487074  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.088387 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5191: real time    0.5734
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4639.08       4589.72

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4451: real time   15.7288


--------------------------------------- Iteration   1890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0643
    SETDIJ:  cpu time    0.0255: real time    0.0288
     EDDAV:  cpu time    3.6467: real time    3.6508
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8082

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1202127E+00  (-0.5467117E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7553270 magnetization 

  free energy =  -0.143236681571E+04  energy without entropy=  -0.143225950799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0592
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6419: real time    3.6423
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7783: real time    3.7952

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9493773E-02  (-0.1013047E-01)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7538316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.2350  2.2350  1.9490  1.9490  1.4810  1.4393  1.4393  1.0952  1.0952  1.0812
  1.0065  0.8161  0.8161  0.7668  0.7668  0.6221  0.6221  0.3977  0.3977  0.6272
  0.5152  0.5152  0.4514  0.4514  0.3603  0.3603  0.4407  0.4407  0.2889  0.4778
  0.3199  0.3633  0.3633  0.4065  0.4065  0.4098  0.4098

  free energy =  -0.143237630948E+04  energy without entropy=  -0.143226910170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0601
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4196: real time    3.4200
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5569: real time    3.5743

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4287846E-03  (-0.5363437E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7536030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.3208  2.1871  1.9585  1.9585  1.4772  1.4513  1.4513  1.1288  1.1288  1.0756
  0.9884  0.8871  0.8871  0.7677  0.7677  0.6043  0.6043  0.6263  0.4614  0.4614
  0.5440  0.5440  0.3824  0.3824  0.2755  0.4613  0.4613  0.4333  0.4333  0.3743
  0.3743  0.3358  0.3358  0.4113  0.4113  0.3817  0.4073  0.4073

  free energy =  -0.143237673826E+04  energy without entropy=  -0.143226966908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1890(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2572: real time    2.2574
       DOS:  cpu time    0.0020: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.3280: real time    2.3461

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3812693E-04  (-0.5803148E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7536030 magnetization 

  free energy =  -0.143237677639E+04  energy without entropy=  -0.143226971593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5620: real time    0.5636
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.42940-17248.84511-16635.61623    93.06410  -304.51031  -129.40575
  Hartree  2502.32566  2633.22198  3000.06001    43.42289  -312.00681   -90.17186
  E(xc)   -3993.58530 -3991.41368 -3992.97007     1.40791    -0.50815     0.04559
  Local    2426.32695  2322.57892  1353.11691  -138.20234   626.10720   205.03971
  n-local -2693.13411 -2693.13411 -2693.13411     0.00000     0.00000     0.00000
  augment  1406.57658  1406.57658  1406.57658     0.00000     0.00000     0.00000
  Kinetic 10506.58751 10518.15717 10526.92954     3.00266    -3.10351     7.17050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.96358   -28.48973   -10.66884     2.69521     5.97841    -7.32180
  in kB     -16.31237   -20.23792    -7.57870     1.91457     4.24681    -5.20110
  external pressure =      -14.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.94 kB
  Total+kin.     1.494      -1.958      12.275       1.876       5.822      -4.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.37677639 eV

  energy  without entropy=    -1432.26971593  energy(sigma->0) =    -1432.34108957
 
 d Force =-0.1099439E+00[-0.242E+00, 0.221E-01]  d Energy =-0.1102979E+00 0.354E-03
 d Force =-0.2077027E+02[-0.228E+02,-0.187E+02]  d Ewald  =-0.2076915E+02-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.376776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.978089 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5304: real time    0.5843
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4642.17       4593.94

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4276: real time   15.6700


--------------------------------------- Iteration   1891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0579
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6817: real time    3.6821
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8293

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1017109E+00  (-0.5499547E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7606460 magnetization 

  free energy =  -0.143227502736E+04  energy without entropy=  -0.143215674283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6417: real time    3.6423
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0075: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    3.7785: real time    3.8111

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8990788E-02  (-0.9564558E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7599307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.3067  1.9905  1.9905  1.9153  1.3969  1.3261  1.3261  1.2100  0.9575  0.9575
  0.9565  0.9565  0.6784  0.6784  0.6372  0.6372  0.6112  0.3096  0.3096  0.3537
  0.3537  0.5402  0.5402  0.3001  0.4789  0.4789  0.4270  0.4270  0.4390  0.4390
  0.3553  0.4131  0.4131  0.4467  0.4467

  free energy =  -0.143228401815E+04  energy without entropy=  -0.143216614238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0591
    SETDIJ:  cpu time    0.0252: real time    0.0652
     EDDAV:  cpu time    3.3972: real time    3.3977
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5337: real time    3.5906

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4112490E-03  (-0.5140961E-03)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7600221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.3211  2.0043  2.0043  1.9151  1.4477  1.3426  1.3426  1.1995  0.9471  0.9471
  0.9612  0.9612  0.7128  0.7128  0.6335  0.6335  0.3026  0.3026  0.3312  0.3312
  0.4429  0.4429  0.5772  0.5772  0.5977  0.5399  0.5399  0.4475  0.4475  0.3162
  0.3609  0.3609  0.4047  0.4047  0.4407  0.4407

  free energy =  -0.143228442940E+04  energy without entropy=  -0.143216619429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1891(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0590
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3130: real time    2.3133
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3749: real time    2.3996

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3117592E-04  (-0.6242949E-04)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7600221 magnetization 

  free energy =  -0.143228446058E+04  energy without entropy=  -0.143216635000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5549: real time    0.5553
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.02145-17255.54126-16631.72292    92.02375  -309.03789  -124.74208
  Hartree  2517.21052  2630.93005  3005.39169    45.06438  -319.41953   -90.16993
  E(xc)   -3993.63179 -3991.47707 -3993.12227     1.44615    -0.68775     0.04967
  Local    2390.56073  2332.05463  1344.36472  -139.43791   639.61243   200.57414
  n-local -2693.74450 -2693.74450 -2693.74450     0.00000     0.00000     0.00000
  augment  1406.51922  1406.51922  1406.51922     0.00000     0.00000     0.00000
  Kinetic 10506.81734 10518.93486 10527.69329     2.75353    -3.49695     7.88279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.92141   -27.95555   -10.25225     1.84990     6.97030    -6.40540
  in kB     -16.28241   -19.85845    -7.28277     1.31409     4.95141    -4.55013
  external pressure =      -14.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.18 kB
  Total+kin.     1.595      -1.713      12.648       1.413       6.104      -3.605


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.28446058 eV

  energy  without entropy=    -1432.16635000  energy(sigma->0) =    -1432.24509038
 
 d Force =-0.9198015E-01[-0.225E+00, 0.413E-01]  d Energy =-0.9231582E-01 0.336E-03
 d Force =-0.1860613E+02[-0.207E+02,-0.166E+02]  d Ewald  =-0.1860492E+02-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.284461  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.885773 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5246: real time    0.6004
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4641.75       4593.80

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4259: real time   15.7024


--------------------------------------- Iteration   1892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0578
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7217: real time    3.7221
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8485: real time    3.8707

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8571675E-01  (-0.5083331E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7671694 magnetization 

  free energy =  -0.143219871265E+04  energy without entropy=  -0.143206873383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6321: real time    3.6325
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7694: real time    3.7921

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8585816E-02  (-0.9209751E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7621100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.3195  2.0053  2.0053  1.8476  1.5576  1.3540  1.3540  1.1982  0.7759  0.7759
  0.9598  0.9598  0.9856  0.9856  0.6704  0.6704  0.5360  0.5360  0.6442  0.3375
  0.3375  0.5289  0.5289  0.5487  0.5487  0.4331  0.4331  0.3500  0.3500  0.3283
  0.3283  0.4488  0.4488  0.4195  0.4195  0.3725  0.3816  0.3816

  free energy =  -0.143220729847E+04  energy without entropy=  -0.143207753638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0592
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4521: real time    3.4525
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5816: real time    3.6068

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3594235E-03  (-0.5168718E-03)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7644719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.3371  1.9760  1.9760  1.7369  1.7369  1.3513  1.3513  1.1696  1.1696  0.7812
  0.7812  0.9808  0.9808  0.9275  0.7880  0.7880  0.5820  0.5820  0.6394  0.4721
  0.4721  0.3346  0.3346  0.5349  0.5349  0.4742  0.4742  0.4119  0.4119  0.3435
  0.3435  0.3071  0.4361  0.4361  0.3463  0.3778  0.3778  0.3899  0.3899

  free energy =  -0.143220765789E+04  energy without entropy=  -0.143207778984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1892(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0599
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2406: real time    2.2408
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3067: real time    2.3286

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2866638E-04  (-0.5629850E-04)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7644719 magnetization 

  free energy =  -0.143220768656E+04  energy without entropy=  -0.143207773087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0665: real time    0.0668
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.91606-17260.87912-16631.19804    90.15960  -313.83931  -119.96910
  Hartree  2531.54408  2629.41458  3008.36972    46.09646  -326.88470   -90.04561
  E(xc)   -3993.68444 -3991.53140 -3993.26716     1.48242    -0.85901     0.05615
  Local    2355.56992  2339.39910  1341.25246  -139.22805   653.35596   195.85839
  n-local -2694.24882 -2694.24882 -2694.24882     0.00000     0.00000     0.00000
  augment  1406.47811  1406.47811  1406.47811     0.00000     0.00000     0.00000
  Kinetic 10507.03854 10519.56883 10528.30564     2.58754    -3.88432     8.56808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.85014   -27.43019    -9.93956     1.09797     7.88863    -5.53209
  in kB     -16.23178   -19.48526    -7.06065     0.77995     5.60375    -3.92977
  external pressure =      -14.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.40 kB
  Total+kin.     1.705      -1.446      12.929       1.010       6.339      -2.970


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20768656 eV

  energy  without entropy=    -1432.07773087  energy(sigma->0) =    -1432.16436800
 
 d Force =-0.7658578E-01[-0.211E+00, 0.579E-01]  d Energy =-0.7677402E-01 0.188E-03
 d Force =-0.1629368E+02[-0.183E+02,-0.143E+02]  d Ewald  =-0.1629235E+02-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.207687  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.808999 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5231: real time    0.5750
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4636.83       4593.23

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4408: real time   15.6969


--------------------------------------- Iteration   1893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1190
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6928: real time    3.6985
       DOS:  cpu time    0.0022: real time    1.3127
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8171: real time    5.2165

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7324706E-01  (-0.5602787E-02)
 number of electron     896.0000293 magnetization 
 augmentation part      199.7709336 magnetization 

  free energy =  -0.143213441084E+04  energy without entropy=  -0.143199222497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0316: real time    0.6419
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6292: real time    3.6297
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    4.3659

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8848215E-02  (-0.9453061E-02)
 number of electron     896.0000293 magnetization 
 augmentation part      199.7676901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2651  1.8972  1.8436  1.8436  1.3696  1.3696  1.3909  1.3909  1.0772  0.9075
  0.9075  0.8196  0.8196  0.7164  0.7164  0.6190  0.6190  0.5961  0.4629  0.4629
  0.4793  0.4793  0.3531  0.3531  0.4084  0.4084  0.4803  0.4803  0.3107  0.3381
  0.3381  0.3510  0.3510  0.3724  0.4152  0.4152

  free energy =  -0.143214325905E+04  energy without entropy=  -0.143200115482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0599
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4544: real time    3.4548
       DOS:  cpu time    0.0019: real time    0.5338
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5827: real time    4.1409

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4033059E-03  (-0.5443027E-03)
 number of electron     896.0000293 magnetization 
 augmentation part      199.7691212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2607  1.8504  1.8504  1.9400  1.4199  1.4199  1.3730  1.3730  1.1516  1.0228
  1.0228  0.7795  0.7795  0.6549  0.6549  0.6644  0.6644  0.5596  0.5596  0.4425
  0.4425  0.5039  0.5039  0.3529  0.3529  0.4073  0.4073  0.4880  0.4880  0.3051
  0.3247  0.3247  0.4027  0.4027  0.3323  0.3737  0.3737

  free energy =  -0.143214366236E+04  energy without entropy=  -0.143200160066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1893(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0619
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2759: real time    2.2764
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3393: real time    2.3664

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3465718E-04  (-0.7177591E-04)
 number of electron     896.0000293 magnetization 
 augmentation part      199.7691212 magnetization 

  free energy =  -0.143214369701E+04  energy without entropy=  -0.143200170558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5590: real time    0.5594
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.32306-17264.64981-16634.15880    87.58909  -318.94466  -115.16193
  Hartree  2545.14250  2628.41064  3009.01240    46.69694  -334.15756   -89.89821
  E(xc)   -3993.74891 -3991.57965 -3993.41605     1.52026    -1.01882     0.06853
  Local    2321.71789  2344.58177  1343.77065  -137.84930   667.09767   191.06471
  n-local -2694.70386 -2694.70386 -2694.70386     0.00000     0.00000     0.00000
  augment  1406.45092  1406.45092  1406.45092     0.00000     0.00000     0.00000
  Kinetic 10507.28546 10520.11102 10528.82549     2.48414    -4.26224     9.19780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.81056   -27.01046    -9.85074     0.44113     8.71439    -4.72911
  in kB     -16.20367   -19.18710    -6.99756     0.31336     6.19034    -3.35936
  external pressure =      -14.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.53 kB
  Total+kin.     1.779      -1.224      13.032       0.669       6.522      -2.385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.14369701 eV

  energy  without entropy=    -1432.00170558  energy(sigma->0) =    -1432.09636654
 
 d Force =-0.6414044E-01[-0.200E+00, 0.718E-01]  d Energy =-0.6398955E-01-0.151E-03
 d Force =-0.1386306E+02[-0.159E+02,-0.118E+02]  d Ewald  =-0.1386165E+02-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.143697  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.745010 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5280: real time    0.5852
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4635.28       4597.59

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4343: real time   18.1479


--------------------------------------- Iteration   1894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0577
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7484: real time    3.7487
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8733: real time    3.8961

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6373129E-01  (-0.5710948E-02)
 number of electron     896.0000482 magnetization 
 augmentation part      199.7745706 magnetization 

  free energy =  -0.143207993107E+04  energy without entropy=  -0.143192678171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0596
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6586: real time    3.6589
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7951: real time    3.8133

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8644229E-02  (-0.9251407E-02)
 number of electron     896.0000482 magnetization 
 augmentation part      199.7725915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2401  2.0777  1.8728  1.8728  1.5143  1.4853  1.4853  1.2751  1.2751  1.1224
  1.1224  0.8165  0.8165  0.6723  0.6723  0.7726  0.7726  0.5879  0.5879  0.4418
  0.4418  0.3650  0.3650  0.4151  0.4151  0.5071  0.5071  0.4430  0.4430  0.2872
  0.3192  0.3288  0.3288  0.3820  0.3820  0.4578  0.4389  0.4389  0.3614

  free energy =  -0.143208857529E+04  energy without entropy=  -0.143193542534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0596
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4283: real time    3.4286
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5696: real time    3.5872

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3685428E-03  (-0.5111412E-03)
 number of electron     896.0000482 magnetization 
 augmentation part      199.7734967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.2841  2.1410  1.8668  1.8668  1.6354  1.6354  1.2433  1.2433  1.2223  0.8903
  0.8903  0.7778  0.7778  0.7327  0.7327  0.6932  0.4063  0.4063  0.4498  0.4498
  0.5333  0.5333  0.5449  0.4381  0.4381  0.3993  0.3993  0.3036  0.3036  0.4673
  0.2978  0.3347  0.3926  0.3926  0.3883

  free energy =  -0.143208894384E+04  energy without entropy=  -0.143193596367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1894(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0751
    SETDIJ:  cpu time    0.0277: real time    0.0279
     EDDAV:  cpu time    2.2987: real time    2.2990
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3621: real time    2.4040

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3664132E-04  (-0.6393261E-04)
 number of electron     896.0000482 magnetization 
 augmentation part      199.7734967 magnetization 

  free energy =  -0.143208898048E+04  energy without entropy=  -0.143193597500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.45824-17266.67095-16640.65833    84.43417  -324.39064  -110.39899
  Hartree  2558.22008  2628.51238  3006.98777    46.80433  -341.36866   -89.78279
  E(xc)   -3993.81996 -3991.61513 -3993.56125     1.55816    -1.16468     0.08835
  Local    2289.13003  2346.98192  1352.50506  -135.34025   680.99339   186.34610
  n-local -2695.14842 -2695.14842 -2695.14842     0.00000     0.00000     0.00000
  augment  1406.46220  1406.46220  1406.46220     0.00000     0.00000     0.00000
  Kinetic 10507.61147 10520.61731 10529.28796     2.41662    -4.63478     9.73276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.63432   -26.49217    -9.75650    -0.12696     9.43463    -4.01457
  in kB     -16.07847   -18.81893    -6.93061    -0.09019     6.70197    -2.85178
  external pressure =      -13.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.72 kB
  Total+kin.     1.931      -0.897      13.121       0.384       6.652      -1.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.08898048 eV

  energy  without entropy=    -1431.93597500  energy(sigma->0) =    -1432.03797865
 
 d Force =-0.5465396E-01[-0.192E+00, 0.824E-01]  d Energy =-0.5471654E-01 0.626E-04
 d Force =-0.1134534E+02[-0.134E+02,-0.931E+01]  d Ewald  =-0.1134389E+02-0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0950


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.088980  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.690293 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5237: real time    0.5760
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4633.73       4597.31

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5197: real time   15.7461


--------------------------------------- Iteration   1895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0560
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6724: real time    3.6728
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.7994: real time    3.8205

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5825319E-01  (-0.6608975E-02)
 number of electron     896.0000566 magnetization 
 augmentation part      199.7827365 magnetization 

  free energy =  -0.143203069065E+04  energy without entropy=  -0.143186954367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0615
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6262: real time    3.6266
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7543: real time    3.7817

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9168448E-02  (-0.9857290E-02)
 number of electron     896.0000565 magnetization 
 augmentation part      199.7774855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2752  2.1830  1.9060  1.9060  1.7367  1.7367  1.2473  1.2473  1.2093  0.9600
  0.9600  0.7983  0.7983  0.7518  0.7518  0.5679  0.5679  0.6055  0.6055  0.4436
  0.4436  0.5694  0.3869  0.3869  0.4758  0.4758  0.2994  0.2994  0.4693  0.4133
  0.4133  0.2955  0.3348  0.3553  0.3553  0.4218  0.4218

  free energy =  -0.143203985910E+04  energy without entropy=  -0.143187899922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0653
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4366: real time    3.4370
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5649: real time    3.5970

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4393522E-03  (-0.5776620E-03)
 number of electron     896.0000565 magnetization 
 augmentation part      199.7782827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.2700  2.1813  1.9404  1.9404  1.7678  1.7678  1.2454  1.2454  1.2036  0.9927
  0.9927  0.8352  0.8352  0.7679  0.7679  0.5879  0.5879  0.6547  0.4851  0.4851
  0.5787  0.5396  0.5396  0.4553  0.4553  0.3817  0.3817  0.3023  0.3023  0.3626
  0.3626  0.4236  0.4236  0.4051  0.4051  0.3479  0.3479  0.3013

  free energy =  -0.143204029845E+04  energy without entropy=  -0.143187951614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1895(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0623
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3101: real time    2.3103
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3756: real time    2.3992

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4702221E-04  (-0.6829932E-04)
 number of electron     896.0000565 magnetization 
 augmentation part      199.7782827 magnetization 

  free energy =  -0.143204034547E+04  energy without entropy=  -0.143187960841E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5596: real time    0.5600
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.53423-17266.79762-16650.68720    80.81454  -330.22101  -105.76200
  Hartree  2570.13719  2629.41779  3002.52774    46.25348  -348.51465   -89.60208
  E(xc)   -3993.90926 -3991.65231 -3993.70878     1.59871    -1.29258     0.11480
  Local    2258.52259  2346.62322  1367.10151  -131.59056   695.05402   181.68157
  n-local -2695.59088 -2695.59088 -2695.59088     0.00000     0.00000     0.00000
  augment  1406.48378  1406.48378  1406.48378     0.00000     0.00000     0.00000
  Kinetic 10508.07955 10521.10769 10529.69578     2.35668    -5.01154    10.17600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.44274   -26.03981    -9.80953    -0.56715    10.01423    -3.39170
  in kB     -15.94238   -18.49759    -6.96828    -0.40288     7.11369    -2.40932
  external pressure =      -13.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.86 kB
  Total+kin.     2.075      -0.582      13.086       0.182       6.711      -1.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.04034547 eV

  energy  without entropy=    -1431.87960841  energy(sigma->0) =    -1431.98676645
 
 d Force =-0.4850289E-01[-0.187E+00, 0.902E-01]  d Energy =-0.4863501E-01 0.132E-03
 d Force =-0.8769881E+01[-0.108E+02,-0.673E+01]  d Ewald  =-0.8768394E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0761: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.040345  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.641658 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5254: real time    0.5784
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.88 KBytes
  max/ min on nodes  :       4634.72       4598.58

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4280: real time   15.6451


--------------------------------------- Iteration   1896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0585
    SETDIJ:  cpu time    0.0242: real time    0.0245
     EDDAV:  cpu time    3.7488: real time    3.7491
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.8959

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5587207E-01  (-0.7400938E-02)
 number of electron     896.0000524 magnetization 
 augmentation part      199.7854410 magnetization 

  free energy =  -0.143198442638E+04  energy without entropy=  -0.143182085002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0615
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6361: real time    3.6365
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7721: real time    3.7910

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9371770E-02  (-0.9959118E-02)
 number of electron     896.0000524 magnetization 
 augmentation part      199.7820930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.3061  1.9830  1.9830  1.7333  1.7333  1.2310  1.2310  1.0485  1.0485  1.0623
  0.8393  0.8393  0.5999  0.5999  0.7366  0.7366  0.5911  0.5911  0.6717  0.4225
  0.4225  0.2340  0.3862  0.3862  0.4307  0.4307  0.4694  0.4214  0.4214  0.3096
  0.3096  0.3468  0.3468  0.3839  0.3839

  free energy =  -0.143199379815E+04  energy without entropy=  -0.143183029941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0623
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4495: real time    3.4498
       DOS:  cpu time    0.0021: real time    0.0048
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time    3.5870: real time    3.6275

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4685712E-03  (-0.5783773E-03)
 number of electron     896.0000524 magnetization 
 augmentation part      199.7840798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.3012  1.9784  1.9784  1.7462  1.7462  1.2500  1.2500  1.0799  1.0799  1.0521
  0.8610  0.8610  0.5985  0.5985  0.7344  0.7344  0.5846  0.5846  0.6665  0.4683
  0.4683  0.4135  0.4135  0.2368  0.3847  0.3847  0.4500  0.4500  0.4046  0.4046
  0.2904  0.3535  0.3535  0.3208  0.3208  0.4118

  free energy =  -0.143199426672E+04  energy without entropy=  -0.143183075060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1896(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0807
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2491: real time    2.2494
       DOS:  cpu time    0.0021: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    2.3187: real time    2.3478

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4331942E-04  (-0.6656476E-04)
 number of electron     896.0000524 magnetization 
 augmentation part      199.7840798 magnetization 

  free energy =  -0.143199431004E+04  energy without entropy=  -0.143183077799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0393: real time    0.0393
    FORNL :  cpu time    0.5606: real time    0.5607
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.75965-17264.92512-16664.17368    76.84601  -336.48030  -101.33838
  Hartree  2581.51181  2630.83210  2995.34400    45.45686  -355.65422   -89.61965
  E(xc)   -3994.01251 -3991.68827 -3993.86119     1.63986    -1.40181     0.14801
  Local    2229.54672  2343.80636  1387.86523  -127.14048   709.39240   177.47026
  n-local -2696.07245 -2696.07245 -2696.07245     0.00000     0.00000     0.00000
  augment  1406.52878  1406.52878  1406.52878     0.00000     0.00000     0.00000
  Kinetic 10508.67801 10521.57806 10530.00609     2.28664    -5.40960    10.50737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.21078   -25.57201    -9.99470    -0.91111    10.44647    -2.83239
  in kB     -15.77761   -18.16529    -7.09982    -0.64722     7.42073    -2.01201
  external pressure =      -13.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.98 kB
  Total+kin.     2.225      -0.218      12.941       0.041       6.701      -1.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.99431004 eV

  energy  without entropy=    -1431.83077799  energy(sigma->0) =    -1431.93979936
 
 d Force =-0.4609651E-01[-0.186E+00, 0.942E-01]  d Energy =-0.4603543E-01-0.611E-04
 d Force =-0.6161945E+01[-0.821E+01,-0.411E+01]  d Ewald  =-0.6160467E+01-0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0766: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.994310  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.595623 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5358: real time    0.6331
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4632.19       4596.75

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5012: real time   15.8370


--------------------------------------- Iteration   1897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0805
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7215: real time    3.7218
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8463: real time    3.8922

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5581855E-01  (-0.6624081E-02)
 number of electron     896.0000392 magnetization 
 augmentation part      199.7930575 magnetization 

  free energy =  -0.143193844817E+04  energy without entropy=  -0.143177815210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6410: real time    3.6414
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7745: real time    3.8032

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9021600E-02  (-0.9622692E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7891271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.3211  2.0069  2.0069  1.7581  1.7581  1.2743  1.2743  1.2226  1.2226  0.8556
  0.8556  0.8721  0.5969  0.5969  0.7823  0.7823  0.6062  0.6062  0.6171  0.6171
  0.5914  0.4247  0.4247  0.3792  0.3792  0.5508  0.4107  0.4107  0.4440  0.4440
  0.2539  0.4081  0.3611  0.3611  0.2922  0.2922  0.3292  0.3039

  free energy =  -0.143194746977E+04  energy without entropy=  -0.143178737705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0588
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4204: real time    3.4208
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5488: real time    3.5742

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3964991E-03  (-0.5256597E-03)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7896372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.3206  1.9806  1.9806  1.7788  1.7788  1.3107  1.3107  1.1976  1.0832  1.0832
  0.8573  0.8573  0.8400  0.8400  0.7303  0.7303  0.5714  0.5714  0.5930  0.5930
  0.6247  0.5535  0.4203  0.4203  0.3798  0.3798  0.2429  0.4265  0.4265  0.4412
  0.4412  0.3699  0.3699  0.3718  0.3718  0.2927  0.2927  0.3436  0.3087

  free energy =  -0.143194786627E+04  energy without entropy=  -0.143178769107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1897(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0615
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1720: real time    2.1722
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2422: real time    2.2609

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3489947E-04  (-0.5468677E-04)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7896372 magnetization 

  free energy =  -0.143194790117E+04  energy without entropy=  -0.143178771704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5547: real time    0.5551
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17066.33229-17260.99451-16680.98780    72.63569  -343.21238   -97.21891
  Hartree  2591.51981  2633.44435  2985.81362    44.06786  -362.57999   -89.71166
  E(xc)   -3994.12472 -3991.72321 -3994.01328     1.68139    -1.48948     0.19179
  Local    2203.22606  2337.68661  1414.30429  -121.70929   723.81867   173.70566
  n-local -2696.63161 -2696.63161 -2696.63161     0.00000     0.00000     0.00000
  augment  1406.59224  1406.59224  1406.59224     0.00000     0.00000     0.00000
  Kinetic 10509.47718 10522.07671 10530.26494     2.19179    -5.82181    10.72238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.90482   -25.18088   -10.28909    -1.13257    10.71502    -2.31075
  in kB     -15.56027   -17.88745    -7.30894    -0.80453     7.61150    -1.64146
  external pressure =      -13.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.08 kB
  Total+kin.     2.403       0.130      12.702      -0.022       6.615      -0.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.94790117 eV

  energy  without entropy=    -1431.78771704  energy(sigma->0) =    -1431.89450646
 
 d Force =-0.4659316E-01[-0.188E+00, 0.950E-01]  d Energy =-0.4640887E-01-0.184E-03
 d Force =-0.3545394E+01[-0.561E+01,-0.148E+01]  d Ewald  =-0.3543944E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.947901  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.549214 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5310: real time    0.5829
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36881.30 KBytes
  max/ min on nodes  :       4639.22       4595.34

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3515: real time   15.5780


--------------------------------------- Iteration   1898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0643
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7675: real time    3.7678
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8942: real time    3.9742

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5819364E-01  (-0.5458235E-02)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7988311 magnetization 

  free energy =  -0.143188967263E+04  energy without entropy=  -0.143173834375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1202
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    3.6297: real time    3.6300
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0067: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7578: real time    3.7925

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8358577E-02  (-0.8972265E-02)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7951540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.0232  2.0232  1.9624  1.9624  1.3549  1.3549  1.2269  1.2269  1.0764  1.0764
  0.7707  0.7707  0.8212  0.5384  0.5384  0.6412  0.6412  0.6976  0.5820  0.5820
  0.4730  0.4730  0.4231  0.4231  0.2491  0.2631  0.4711  0.4711  0.3927  0.3927
  0.3243  0.3243  0.3692  0.3692  0.3870  0.3870

  free energy =  -0.143189803121E+04  energy without entropy=  -0.143174698841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0596
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.4502: real time    3.4508
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5864: real time    3.6046

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4161082E-03  (-0.5025428E-03)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7954714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.0141  2.0141  2.0070  2.0070  1.3591  1.3591  1.2548  1.2548  1.1098  1.1098
  0.8179  0.8179  0.7165  0.7165  0.7531  0.7531  0.5013  0.5013  0.6334  0.6334
  0.4253  0.4253  0.5390  0.4342  0.4342  0.2496  0.4684  0.4684  0.3047  0.3047
  0.3016  0.3934  0.3934  0.3687  0.3687  0.3884  0.3884

  free energy =  -0.143189844732E+04  energy without entropy=  -0.143174712872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1898(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0589
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2402: real time    2.2404
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3019: real time    2.3268

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4083244E-04  (-0.6029725E-04)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7954714 magnetization 

  free energy =  -0.143189848815E+04  energy without entropy=  -0.143174736530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17051.43621-17254.99038-16700.94610    68.27793  -350.45575   -93.49691
  Hartree  2600.58036  2637.11025  2973.61899    42.22678  -369.22229   -90.06051
  E(xc)   -3994.24729 -3991.77167 -3994.16660     1.72419    -1.55534     0.24270
  Local    2179.34456  2328.46483  1446.61189  -115.51939   738.28973   170.66188
  n-local -2697.17173 -2697.17173 -2697.17173     0.00000     0.00000     0.00000
  augment  1406.66568  1406.66568  1406.66568     0.00000     0.00000     0.00000
  Kinetic 10510.38758 10522.58838 10530.38697     2.06342    -6.24523    10.83500
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.50852   -24.73611   -10.63238    -1.22707    10.81111    -1.81782
  in kB     -15.27875   -17.57150    -7.55280    -0.87166     7.67976    -1.29130
  external pressure =      -13.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.20 kB
  Total+kin.     2.620       0.552      12.416      -0.005       6.452      -0.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.89848815 eV

  energy  without entropy=    -1431.74736530  energy(sigma->0) =    -1431.84811387
 
 d Force =-0.4953489E-01[-0.192E+00, 0.934E-01]  d Energy =-0.4941302E-01-0.122E-03
 d Force =-0.9427986E+00[-0.303E+01, 0.114E+01]  d Ewald  =-0.9414325E+00-0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.898488  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.499801 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5289: real time    0.5838
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4634.44       4594.64

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4870: real time   15.7675


--------------------------------------- Iteration   1899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0588
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7312: real time    3.7316
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8574: real time    3.8797

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6343213E-01  (-0.5834755E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.8048215 magnetization 

  free energy =  -0.143183501519E+04  energy without entropy=  -0.143169682840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0589
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6266: real time    3.6269
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7554: real time    3.7807

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8448973E-02  (-0.9041067E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7992667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.0456  2.0456  1.9558  1.9558  1.3566  1.3566  1.3644  1.3644  1.1417  1.1417
  0.9216  0.9216  0.8235  0.8235  0.7624  0.6823  0.6823  0.4953  0.4953  0.6936
  0.4361  0.4361  0.4354  0.4354  0.4900  0.4900  0.4995  0.2607  0.2851  0.2851
  0.3862  0.3862  0.4537  0.4141  0.4141  0.3344  0.3344  0.3709  0.3709

  free energy =  -0.143184346416E+04  energy without entropy=  -0.143170568094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0609
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3609: real time    3.3611
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4974: real time    3.5159

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4066390E-03  (-0.5156072E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.8009096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0677  2.0677  1.8967  1.8967  1.3137  1.3137  1.2098  1.2098  1.0095  0.9493
  0.9493  0.7585  0.7585  0.6768  0.6768  0.6213  0.6213  0.4718  0.4718  0.4583
  0.4583  0.5311  0.2356  0.3804  0.3804  0.4629  0.4254  0.4254  0.3116  0.3116
  0.3699  0.3699  0.3568  0.3568  0.3530

  free energy =  -0.143184387080E+04  energy without entropy=  -0.143170583007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1899(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2294: real time    2.2296
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2988: real time    2.3177

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4950595E-04  (-0.6221062E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.8009096 magnetization 

  free energy =  -0.143184392030E+04  energy without entropy=  -0.143170588070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.23438-17246.94759-16723.82118    63.85171  -358.24182   -90.26767
  Hartree  2608.58697  2641.30794  2959.62399    40.14355  -375.98027   -90.73970
  E(xc)   -3994.37799 -3991.83675 -3994.31979     1.76020    -1.60115     0.29429
  Local    2158.10994  2316.66569  1483.65253  -108.88062   753.26246   168.50078
  n-local -2697.70518 -2697.70518 -2697.70518     0.00000     0.00000     0.00000
  augment  1406.73428  1406.73428  1406.73428     0.00000     0.00000     0.00000
  Kinetic 10511.42213 10523.13351 10530.37533     1.90891    -6.67396    10.87117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.09572   -24.27958   -11.09150    -1.21625    10.76525    -1.34112
  in kB     -14.98552   -17.24720    -7.87894    -0.86397     7.64718    -0.95267
  external pressure =      -13.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.29 kB
  Total+kin.     2.822       1.017      12.037       0.074       6.237      -0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.84392030 eV

  energy  without entropy=    -1431.70588070  energy(sigma->0) =    -1431.79790710
 
 d Force =-0.5469232E-01[-0.199E+00, 0.898E-01]  d Energy =-0.5456785E-01-0.124E-03
 d Force = 0.1628841E+01[-0.474E+00, 0.373E+01]  d Ewald  = 0.1630142E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.843920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.445233 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5286: real time    0.5828
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36884.81 KBytes
  max/ min on nodes  :       4635.56       4595.06

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3398: real time   15.5405


--------------------------------------- Iteration   1900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0581
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7193: real time    3.7197
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8449: real time    3.8668

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7087822E-01  (-0.6637909E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.8090871 magnetization 

  free energy =  -0.143177299257E+04  energy without entropy=  -0.143165007968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0620
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.6176: real time    3.6179
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7535: real time    3.7725

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9614982E-02  (-0.1022167E-01)
 number of electron     895.9999859 magnetization 
 augmentation part      199.8088185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.0852  2.0852  1.9118  1.9118  1.4547  1.2486  1.2486  1.1092  1.0324  1.0324
  0.9769  0.9769  0.7451  0.7451  0.7724  0.6122  0.6122  0.4606  0.4606  0.6160
  0.4706  0.4706  0.2361  0.5302  0.4269  0.4269  0.4930  0.3029  0.3029  0.4082
  0.4082  0.3824  0.3824  0.3368  0.3368  0.3662  0.3724

  free energy =  -0.143178260756E+04  energy without entropy=  -0.143165971272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4340: real time    3.4342
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5699: real time    3.5890

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4354880E-03  (-0.6202960E-03)
 number of electron     895.9999859 magnetization 
 augmentation part      199.8066819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.1198  2.1198  1.9124  1.9124  1.4599  1.2494  1.2494  1.2404  1.0231  1.0231
  0.9871  0.8661  0.8661  0.7354  0.7354  0.6436  0.6436  0.4695  0.4695  0.6165
  0.4231  0.4231  0.5270  0.4396  0.4396  0.2421  0.4113  0.4113  0.2724  0.4616
  0.3846  0.3846  0.3751  0.3751  0.3671  0.3492  0.3492  0.3273

  free energy =  -0.143178304304E+04  energy without entropy=  -0.143166036315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1900(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0608
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2402: real time    2.2404
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3116: real time    2.3298

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4830892E-04  (-0.7161639E-04)
 number of electron     895.9999859 magnetization 
 augmentation part      199.8066819 magnetization 

  free energy =  -0.143178309135E+04  energy without entropy=  -0.143166039972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17026.86285-17236.94754-16749.34496    59.41870  -366.59057   -87.62494
  Hartree  2615.27975  2646.54378  2943.05829    37.66775  -382.57575   -91.76944
  E(xc)   -3994.50351 -3991.91407 -3994.46773     1.79053    -1.63048     0.34972
  Local    2139.96243  2301.82067  1525.95237  -101.66399   768.44148   167.34338
  n-local -2698.22654 -2698.22654 -2698.22654     0.00000     0.00000     0.00000
  augment  1406.81721  1406.81721  1406.81721     0.00000     0.00000     0.00000
  Kinetic 10512.51719 10523.69248 10530.23312     1.71803    -7.07811    10.84094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.64780   -23.84547   -11.60971    -1.06898    10.56657    -0.86035
  in kB     -14.66733   -16.93883    -8.24705    -0.75936     7.50605    -0.61116
  external pressure =      -13.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.38 kB
  Total+kin.     3.023       1.499      11.609       0.236       5.964       0.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.78309135 eV

  energy  without entropy=    -1431.66039972  energy(sigma->0) =    -1431.74219414
 
 d Force =-0.6078679E-01[-0.206E+00, 0.843E-01]  d Energy =-0.6082895E-01 0.422E-04
 d Force = 0.4150988E+01[ 0.203E+01, 0.627E+01]  d Ewald  = 0.4152173E+01-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.783091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.384404 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5221: real time    0.5750
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4632.75       4596.33

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4141: real time   15.5999


--------------------------------------- Iteration   1901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0886
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7792: real time    3.7795
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    3.9575

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7712451E-01  (-0.6968105E-02)
 number of electron     895.9999796 magnetization 
 augmentation part      199.8165947 magnetization 

  free energy =  -0.143170591853E+04  energy without entropy=  -0.143159837038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6148: real time    3.6152
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7438: real time    3.7687

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1024687E-01  (-0.1088581E-01)
 number of electron     895.9999796 magnetization 
 augmentation part      199.8139629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.1198  2.1198  1.8223  1.8223  1.2457  1.2457  1.1065  1.1065  1.0253  1.0253
  0.9564  0.6550  0.6550  0.7056  0.5782  0.5782  0.6137  0.6137  0.4980  0.4980
  0.2471  0.2471  0.4816  0.4816  0.4087  0.4087  0.4312  0.4312  0.3243  0.3243
  0.3520  0.3520  0.3973  0.3713  0.3272

  free energy =  -0.143171616541E+04  energy without entropy=  -0.143160886833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0612
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5386: real time    3.5389
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6747: real time    3.6937

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4884463E-03  (-0.6270556E-03)
 number of electron     895.9999796 magnetization 
 augmentation part      199.8135366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.1461  2.1004  1.8388  1.8388  1.2440  1.2440  1.1154  1.1154  1.0154  1.0154
  0.8964  0.8964  0.6815  0.6815  0.5801  0.5801  0.6646  0.5717  0.5717  0.4667
  0.4667  0.2391  0.2391  0.4218  0.4218  0.4453  0.4453  0.4554  0.4009  0.4009
  0.3158  0.3158  0.3144  0.3656  0.3656  0.3854

  free energy =  -0.143171665385E+04  energy without entropy=  -0.143160937101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1901(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2467: real time    2.2469
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3195: real time    2.3429

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4194965E-04  (-0.6918075E-04)
 number of electron     895.9999796 magnetization 
 augmentation part      199.8135366 magnetization 

  free energy =  -0.143171669580E+04  energy without entropy=  -0.143160947693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17017.43047-17225.11823-16777.21756    55.02118  -375.51018   -85.65747
  Hartree  2620.72848  2652.55268  2924.93198    34.77457  -389.09508   -93.19280
  E(xc)   -3994.61351 -3992.00109 -3994.60307     1.80886    -1.64481     0.40278
  Local    2124.99819  2284.37822  1572.21530   -93.89926   783.91064   167.30376
  n-local -2698.70758 -2698.70758 -2698.70758     0.00000     0.00000     0.00000
  augment  1406.92497  1406.92497  1406.92497     0.00000     0.00000     0.00000
  Kinetic 10513.63661 10524.27374 10529.98779     1.50153    -7.44205    10.76422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.09480   -23.32876   -12.09965    -0.79312    10.21853    -0.37951
  in kB     -14.27450   -16.57178    -8.59509    -0.56340     7.25882    -0.26958
  external pressure =      -13.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.51 kB
  Total+kin.     3.273       2.068      11.197       0.472       5.638       0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.71669580 eV

  energy  without entropy=    -1431.60947693  energy(sigma->0) =    -1431.68095618
 
 d Force =-0.6622356E-01[-0.212E+00, 0.793E-01]  d Energy =-0.6639555E-01 0.172E-03
 d Force = 0.6609756E+01[ 0.446E+01, 0.876E+01]  d Ewald  = 0.6610830E+01-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.716696  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.318008 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5219: real time    0.6262
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36879.47 KBytes
  max/ min on nodes  :       4631.20       4597.31

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5737: real time   15.8774


--------------------------------------- Iteration   1902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7317: real time    3.7320
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8577: real time    3.8865

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8059076E-01  (-0.6219910E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.8219042 magnetization 

  free energy =  -0.143163606310E+04  energy without entropy=  -0.143154301676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0624
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6541: real time    3.6544
       DOS:  cpu time    0.0022: real time    0.0445
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    3.7832: real time    3.8981

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1028993E-01  (-0.1089029E-01)
 number of electron     895.9999835 magnetization 
 augmentation part      199.8199596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.2425  2.0456  1.8608  1.8608  1.2133  1.2133  1.1469  1.1469  1.1456  1.0690
  1.0690  0.7785  0.7785  0.7510  0.7510  0.6001  0.6001  0.4941  0.4941  0.5828
  0.5828  0.2392  0.2392  0.2385  0.4912  0.4912  0.3003  0.3465  0.3465  0.4001
  0.4001  0.4174  0.4174  0.4466  0.4466  0.3595  0.3914  0.3914

  free energy =  -0.143164635303E+04  energy without entropy=  -0.143155317192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0834
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4053: real time    3.4296
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5417: real time    3.5829

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4833711E-03  (-0.5919702E-03)
 number of electron     895.9999835 magnetization 
 augmentation part      199.8193438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  2.2710  2.0120  1.8510  1.8510  1.2709  1.2709  1.2333  1.1403  1.1403  1.0445
  1.0445  0.7687  0.7687  0.7447  0.7447  0.6177  0.6177  0.6034  0.6034  0.4867
  0.4867  0.5725  0.4548  0.4548  0.2344  0.2344  0.2377  0.4733  0.4733  0.3889
  0.3889  0.3444  0.3444  0.4504  0.4197  0.4197  0.3215  0.3479  0.3479

  free energy =  -0.143164683640E+04  energy without entropy=  -0.143155378351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1902(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0602
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2741: real time    2.2743
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3361: real time    2.3621

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4913512E-04  (-0.6571808E-04)
 number of electron     895.9999835 magnetization 
 augmentation part      199.8193438 magnetization 

  free energy =  -0.143164688553E+04  energy without entropy=  -0.143155378827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.01372-17211.63346-16807.11098    50.68427  -384.99301   -84.44426
  Hartree  2625.00420  2658.92766  2904.80367    31.38758  -395.35559   -95.06702
  E(xc)   -3994.70404 -3992.09989 -3994.73145     1.81535    -1.64801     0.45360
  Local    2113.11678  2264.83107  1622.44358   -85.49697   799.47100   168.50248
  n-local -2699.11091 -2699.11091 -2699.11091     0.00000     0.00000     0.00000
  augment  1407.04510  1407.04510  1407.04510     0.00000     0.00000     0.00000
  Kinetic 10514.73235 10524.83175 10529.68124     1.25686    -7.73244    10.64848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.56172   -22.84015   -12.61123    -0.35292     9.74195     0.09328
  in kB     -13.89583   -16.22469    -8.95849    -0.25070     6.92027     0.06626
  external pressure =      -13.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.63 kB
  Total+kin.     3.486       2.642      10.770       0.805       5.274       0.735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.64688553 eV

  energy  without entropy=    -1431.55378827  energy(sigma->0) =    -1431.61585311
 
 d Force =-0.6967281E-01[-0.215E+00, 0.757E-01]  d Energy =-0.6981027E-01 0.137E-03
 d Force = 0.8991203E+01[ 0.682E+01, 0.112E+02]  d Ewald  = 0.8992159E+01-0.956E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.646886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.248198 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5301: real time    0.6430
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4625.44       4595.34

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4682: real time   15.8467


--------------------------------------- Iteration   1903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0662
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7269: real time    3.7272
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8558: real time    3.8871

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7830313E-01  (-0.5071922E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.8289835 magnetization 

  free energy =  -0.143156853327E+04  energy without entropy=  -0.143148768328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1371: real time    0.1613
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6561: real time    3.6565
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8847: real time    3.9092

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8749427E-02  (-0.9333955E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.8252077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7446
  2.2565  1.8948  1.8005  1.8005  1.3284  1.3284  1.1336  1.1336  0.9537  0.9537
  0.8021  0.8021  0.6028  0.6028  0.6581  0.6581  0.6477  0.6477  0.4459  0.4459
  0.5918  0.2206  0.2206  0.4630  0.4630  0.3663  0.3663  0.4477  0.3930  0.3930
  0.4041  0.2776  0.3191  0.3191  0.3060  0.3566

  free energy =  -0.143157728270E+04  energy without entropy=  -0.143149676479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0616
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4038: real time    3.4041
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5414: real time    3.5595

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3779509E-03  (-0.5321864E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.8259585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  2.2535  1.9907  1.7904  1.7904  1.3742  1.3742  1.1358  1.1358  0.9768  0.9768
  0.7678  0.7678  0.6091  0.6091  0.6564  0.6564  0.6981  0.6981  0.4467  0.4467
  0.5986  0.2277  0.2277  0.4749  0.4749  0.3611  0.3611  0.4152  0.4152  0.2756
  0.2986  0.3274  0.3274  0.3855  0.3855  0.4096  0.3537

  free energy =  -0.143157766065E+04  energy without entropy=  -0.143149697953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1903(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0599
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2673: real time    2.2675
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3305: real time    2.3552

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3612165E-04  (-0.6087272E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.8259585 magnetization 

  free energy =  -0.143157769677E+04  energy without entropy=  -0.143149716388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.65827-17196.70819-16838.67566    46.41496  -395.01519   -84.05103
  Hartree  2627.92542  2665.86577  2883.47276    27.79042  -401.55836   -97.42062
  E(xc)   -3994.77133 -3992.20811 -3994.85079     1.80642    -1.64350     0.50211
  Local    2104.62482  2243.28816  1675.54609   -76.77878   815.31822   171.02213
  n-local -2699.43392 -2699.43392 -2699.43392     0.00000     0.00000     0.00000
  augment  1407.18232  1407.18232  1407.18232     0.00000     0.00000     0.00000
  Kinetic 10515.73643 10525.32597 10529.31417     0.96661    -7.94489    10.49354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.02601   -22.31948   -13.07653     0.19964     9.15628     0.54612
  in kB     -13.51529   -15.85483    -9.28902     0.14182     6.50424     0.38794
  external pressure =      -12.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.77 kB
  Total+kin.     3.680       3.258      10.379       1.196       4.885       0.926


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.57769677 eV

  energy  without entropy=    -1431.49716388  energy(sigma->0) =    -1431.55085248
 
 d Force =-0.6914567E-01[-0.214E+00, 0.753E-01]  d Energy =-0.6918876E-01 0.431E-04
 d Force = 0.1128305E+02[ 0.909E+01, 0.135E+02]  d Ewald  = 0.1128392E+02-0.871E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.577697  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.179009 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5226: real time    0.5829
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4622.34       4593.66

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5482: real time   15.7666


--------------------------------------- Iteration   1904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0609
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7345: real time    3.7348
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8612: real time    3.8862

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7233850E-01  (-0.5061701E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8349234 magnetization 

  free energy =  -0.143150532215E+04  energy without entropy=  -0.143143587064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0600
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6544: real time    3.6546
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8100

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8561181E-02  (-0.9145405E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8308048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7428
  2.2829  1.8205  1.8205  1.8313  1.3713  1.3713  1.1332  1.1332  1.0039  1.0039
  0.8866  0.8866  0.7256  0.7256  0.7438  0.7438  0.6033  0.6033  0.4261  0.4261
  0.5773  0.5155  0.5155  0.4438  0.4438  0.2408  0.2408  0.3761  0.3761  0.4589
  0.4589  0.2957  0.2957  0.2891  0.3985  0.3985  0.3485  0.3485  0.4054

  free energy =  -0.143151388333E+04  energy without entropy=  -0.143144429824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0628
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3441: real time    3.3444
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4720: real time    3.5006

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3637140E-03  (-0.4956702E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8324066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7552
  2.2225  1.8100  1.8100  1.7431  1.4151  1.2288  1.1617  1.1617  0.9683  0.9683
  0.7465  0.7465  0.8545  0.8545  0.6161  0.6161  0.4368  0.4368  0.2385  0.2385
  0.5850  0.4929  0.4929  0.5432  0.2918  0.2918  0.3579  0.3579  0.3359  0.3359
  0.4226  0.4226  0.4005  0.4005  0.4267

  free energy =  -0.143151424704E+04  energy without entropy=  -0.143144463932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1904(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2759: real time    2.2762
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3471: real time    2.3672

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2665881E-04  (-0.6051527E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8324066 magnetization 

  free energy =  -0.143151427370E+04  energy without entropy=  -0.143144468939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1954: real time    0.1954
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17001.37383-17180.59508-16871.54296    42.20697  -405.53215   -84.52381
  Hartree  2629.69471  2672.95560  2860.65632    23.77850  -407.54174  -100.26976
  E(xc)   -3994.81212 -3992.31880 -3994.96382     1.77607    -1.63634     0.54671
  Local    2099.31146  2220.36434  1731.35527   -67.54069   831.21280   174.91573
  n-local -2699.70283 -2699.70283 -2699.70283     0.00000     0.00000     0.00000
  augment  1407.34085  1407.34085  1407.34085     0.00000     0.00000     0.00000
  Kinetic 10516.63690 10525.72125 10528.96613     0.63495    -8.04646    10.31256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.53633   -21.86614   -13.52251     0.85579     8.45610     0.98143
  in kB     -13.16743   -15.53279    -9.60583     0.60792     6.00686     0.69717
  external pressure =      -12.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.89 kB
  Total+kin.     3.824       3.840      10.009       1.637       4.467       1.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.51427370 eV

  energy  without entropy=    -1431.44468939  energy(sigma->0) =    -1431.49107893
 
 d Force =-0.6351606E-01[-0.207E+00, 0.801E-01]  d Energy =-0.6342307E-01-0.930E-04
 d Force = 0.1346928E+02[ 0.113E+02, 0.157E+02]  d Ewald  = 0.1347007E+02-0.791E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.514274  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.115586 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.5817
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4621.64       4595.20

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3924: real time   15.6833


--------------------------------------- Iteration   1905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0558
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7169: real time    3.7171
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8621

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6208668E-01  (-0.5438868E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.8418624 magnetization 

  free energy =  -0.143145216036E+04  energy without entropy=  -0.143139224486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6445: real time    3.6448
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.8075

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9935828E-02  (-0.1054976E-01)
 number of electron     896.0000050 magnetization 
 augmentation part      199.8350392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  2.2214  1.7932  1.7932  1.7001  1.7001  1.3036  1.1768  1.1768  0.9578  0.9578
  0.7972  0.7972  0.9493  0.8646  0.6561  0.6561  0.6499  0.5773  0.5773  0.4257
  0.4257  0.2593  0.2593  0.4921  0.4921  0.3490  0.3490  0.2881  0.2881  0.3078
  0.4670  0.3520  0.4080  0.4080  0.4097  0.4097  0.4149

  free energy =  -0.143146209619E+04  energy without entropy=  -0.143140244927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0602
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4207: real time    3.4210
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5502: real time    3.5760

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4410246E-03  (-0.5648608E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      199.8374211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.2303  1.7755  1.7755  1.7312  1.7312  1.3112  1.1684  1.1684  0.9354  0.9354
  0.9464  0.9464  0.9564  0.8645  0.7165  0.7165  0.5949  0.5949  0.4231  0.4231
  0.6154  0.2806  0.2806  0.4949  0.4949  0.2865  0.2865  0.3601  0.3601  0.3056
  0.4393  0.4393  0.4008  0.4008  0.3436  0.4098  0.4098  0.4240

  free energy =  -0.143146253721E+04  energy without entropy=  -0.143140300993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1905(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0598
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2898: real time    2.2901
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3612: real time    2.3777

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3579483E-04  (-0.6455876E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      199.8374211 magnetization 

  free energy =  -0.143146257301E+04  energy without entropy=  -0.143140302952E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5655: real time    0.5656
    STRESS:  cpu time    0.2072: real time    0.2072
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17000.13656-17163.57904-16905.33025    38.04067  -416.47935   -85.88681
  Hartree  2630.11336  2680.62718  2836.77746    19.23441  -413.37262  -103.62086
  E(xc)   -3994.82466 -3992.43534 -3995.06594     1.72825    -1.62165     0.58925
  Local    2097.34762  2195.92118  1789.09126   -57.60632   847.22083   180.19530
  n-local -2699.86296 -2699.86296 -2699.86296     0.00000     0.00000     0.00000
  augment  1407.49491  1407.49491  1407.49491     0.00000     0.00000     0.00000
  Kinetic 10517.36807 10525.94512 10528.60718     0.25359    -8.04144    10.09692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.13170   -21.52042   -13.91981     1.65060     7.70577     1.37379
  in kB     -12.88000   -15.28721    -9.88805     1.17252     5.47386     0.97588
  external pressure =      -12.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.98 kB
  Total+kin.     3.893       4.352       9.685       2.152       4.063       1.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.46257301 eV

  energy  without entropy=    -1431.40302952  energy(sigma->0) =    -1431.44272518
 
 d Force =-0.5179461E-01[-0.194E+00, 0.901E-01]  d Energy =-0.5170069E-01-0.939E-04
 d Force = 0.1553302E+02[ 0.133E+02, 0.178E+02]  d Ewald  = 0.1553379E+02-0.776E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.462573  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.063886 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5264: real time    0.5774
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4620.94       4596.19

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.4933: real time   15.6901


--------------------------------------- Iteration   1906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0878
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7079: real time    3.7082
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    3.8343: real time    3.8866

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4511831E-01  (-0.5659580E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8437986 magnetization 

  free energy =  -0.143141741890E+04  energy without entropy=  -0.143136745722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.1387
    SETDIJ:  cpu time    0.0253: real time    0.0345
     EDDAV:  cpu time    3.6435: real time    3.6439
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    3.8862

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1079617E-01  (-0.1139596E-01)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8386760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.0035  1.8465  1.8465  1.7859  1.2796  1.2796  1.2704  1.2704  1.1252  0.8672
  0.8672  0.7357  0.7357  0.6824  0.6824  0.5894  0.5894  0.5275  0.5275  0.4039
  0.4039  0.2937  0.2937  0.2653  0.4341  0.4341  0.3263  0.3263  0.3840  0.3840
  0.4036  0.4036  0.4712  0.4431  0.3973

  free energy =  -0.143142821508E+04  energy without entropy=  -0.143137810314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4839: real time    3.4844
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6119: real time    3.6396

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4911716E-03  (-0.6326844E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8401755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  2.0028  1.8949  1.8556  1.8556  1.2714  1.2714  1.3135  1.3135  1.1196  0.8660
  0.8660  0.7799  0.7799  0.6589  0.6170  0.6170  0.3967  0.3967  0.6187  0.5603
  0.5603  0.5000  0.5000  0.3051  0.3051  0.2536  0.3416  0.3416  0.3931  0.3931
  0.4207  0.4207  0.4598  0.3388  0.4171  0.3737

  free energy =  -0.143142870625E+04  energy without entropy=  -0.143137857594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1906(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3135: real time    2.3138
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3845: real time    2.4039

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2476005E-04  (-0.7325503E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8401755 magnetization 

  free energy =  -0.143142873101E+04  energy without entropy=  -0.143137855275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5526: real time    0.5530
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17000.88592-17145.96858-16939.64763    33.88835  -427.77055   -88.13806
  Hartree  2629.45651  2688.19427  2812.21208    14.50108  -418.99449  -107.38349
  E(xc)   -3994.80863 -3992.54958 -3995.15634     1.65885    -1.59271     0.62800
  Local    2098.29198  2170.88736  1847.90168   -47.36560   863.22423   186.76490
  n-local -2699.92973 -2699.92973 -2699.92973     0.00000     0.00000     0.00000
  augment  1407.62574  1407.62574  1407.62574     0.00000     0.00000     0.00000
  Kinetic 10517.96083 10525.99496 10528.29250    -0.17553    -7.95218     9.85769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.92069   -21.37704   -14.33318     2.50714     6.91430     1.72903
  in kB     -12.73011   -15.18536   -10.18169     1.78097     4.91163     1.22823
  external pressure =      -12.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.97 kB
  Total+kin.     3.815       4.720       9.364       2.685       3.677       1.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.42873101 eV

  energy  without entropy=    -1431.37855275  energy(sigma->0) =    -1431.41200492
 
 d Force =-0.3388982E-01[-0.175E+00, 0.107E+00]  d Energy =-0.3384200E-01-0.478E-04
 d Force = 0.1745532E+02[ 0.152E+02, 0.197E+02]  d Ewald  = 0.1745610E+02-0.784E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.428731  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.030044 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5225: real time    0.5722
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4617.56       4592.25

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5305: real time   15.8436


--------------------------------------- Iteration   1907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0572
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6793: real time    3.6796
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8049: real time    3.8261

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2050988E-01  (-0.5123781E-02)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8438991 magnetization 

  free energy =  -0.143140819636E+04  energy without entropy=  -0.143136657898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6603: real time    3.6607
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7976: real time    3.8184

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1014451E-01  (-0.1089805E-01)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8424980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.0293  1.9263  1.9263  1.6532  1.3929  1.3929  1.2976  1.2976  1.1201  0.9735
  0.9735  0.8898  0.7441  0.7441  0.7234  0.6301  0.6301  0.5892  0.5892  0.5133
  0.5133  0.3851  0.3851  0.5866  0.3076  0.3076  0.4324  0.4324  0.2824  0.3724
  0.3724  0.3246  0.3246  0.4245  0.4245  0.3961  0.3961  0.3784

  free energy =  -0.143141834088E+04  energy without entropy=  -0.143137693237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3765: real time    3.3769
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5068: real time    3.5347

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4369694E-03  (-0.6363923E-03)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8416507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.0737  1.9318  1.9318  1.7031  1.3562  1.3562  1.3771  1.3771  1.1168  0.9705
  0.9705  0.8772  0.8051  0.8051  0.7050  0.7050  0.7247  0.6248  0.6248  0.5226
  0.5226  0.5950  0.3804  0.3804  0.4071  0.4071  0.3155  0.3155  0.2735  0.2735
  0.3657  0.3657  0.3156  0.4361  0.4361  0.4022  0.4022  0.3820  0.3820

  free energy =  -0.143141877785E+04  energy without entropy=  -0.143137730518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1907(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0746
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3693: real time    2.3697
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4336: real time    2.4709

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5522214E-04  (-0.7446733E-04)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8416507 magnetization 

  free energy =  -0.143141883307E+04  energy without entropy=  -0.143137725807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0635: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17003.52571-17128.09020-16974.10241    29.71739  -439.29874   -91.24628
  Hartree  2627.82224  2695.35105  2787.59776     9.56211  -424.56791  -111.58462
  E(xc)   -3994.76646 -3992.65993 -3995.23961     1.56039    -1.56409     0.66562
  Local    2102.03772  2145.95000  1906.75178   -36.84694   879.24447   194.59116
  n-local -2699.90738 -2699.90738 -2699.90738     0.00000     0.00000     0.00000
  augment  1407.75047  1407.75047  1407.75047     0.00000     0.00000     0.00000
  Kinetic 10518.34301 10525.82683 10527.98944    -0.59867    -7.73432     9.59415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.87759   -21.41062   -14.79141     3.39428     6.07940     2.02003
  in kB     -12.69949   -15.20921   -10.50720     2.41115     4.31855     1.43494
  external pressure =      -12.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.87 kB
  Total+kin.     3.612       4.954       9.030       3.215       3.304       1.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.41883307 eV

  energy  without entropy=    -1431.37725807  energy(sigma->0) =    -1431.40497473
 
 d Force =-0.9827259E-02[-0.149E+00, 0.129E+00]  d Energy =-0.9897941E-02 0.707E-04
 d Force = 0.1921503E+02[ 0.169E+02, 0.215E+02]  d Ewald  = 0.1921587E+02-0.841E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1510


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.418833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.020146 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.6263
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4618.12       4590.14

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4811: real time   15.7978


--------------------------------------- Iteration   1908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0601
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.7224: real time    3.7227
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8483: real time    3.8729

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8312212E-02  (-0.5813116E-02)
 number of electron     895.9999612 magnetization 
 augmentation part      199.8468211 magnetization 

  free energy =  -0.143142709006E+04  energy without entropy=  -0.143139311598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0649
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6402: real time    3.6406
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.7996

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1127081E-01  (-0.1193675E-01)
 number of electron     895.9999612 magnetization 
 augmentation part      199.8425056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  1.9952  1.9736  1.5991  1.5991  1.4300  1.4300  1.2136  1.0974  1.0974  1.1120
  0.8869  0.8869  0.8709  0.7336  0.7336  0.5895  0.5895  0.5181  0.5181  0.3570
  0.3570  0.2750  0.2750  0.5411  0.4068  0.4068  0.2769  0.3021  0.3819  0.3819
  0.3518  0.3518  0.3994  0.3994  0.4318  0.4050

  free energy =  -0.143143836087E+04  energy without entropy=  -0.143140379853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4176: real time    3.4180
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5548: real time    3.5768

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4170791E-03  (-0.7093523E-03)
 number of electron     895.9999612 magnetization 
 augmentation part      199.8434268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  2.0749  1.8771  1.8025  1.6074  1.4203  1.4203  1.1306  1.1306  1.1781  1.1781
  0.8583  0.8583  0.9060  0.7748  0.6584  0.5918  0.5918  0.5814  0.5066  0.5066
  0.3624  0.3624  0.3952  0.3952  0.2832  0.2832  0.2751  0.2751  0.2718  0.4048
  0.4048  0.3692  0.3692  0.4223  0.3921  0.3921  0.3841

  free energy =  -0.143143877795E+04  energy without entropy=  -0.143140477944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1908(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0591
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3737: real time    2.3739
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4353: real time    2.4610

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2862523E-04  (-0.7814266E-04)
 number of electron     895.9999612 magnetization 
 augmentation part      199.8434268 magnetization 

  free energy =  -0.143143880657E+04  energy without entropy=  -0.143140465480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17007.92492-17110.27865-17008.30430    25.49648  -450.93764   -95.15031
  Hartree  2625.01088  2702.13618  2762.49033     4.15038  -429.67236  -116.24366
  E(xc)   -3994.68369 -3992.75300 -3995.29331     1.43604    -1.52893     0.70142
  Local    2108.62512  2121.37586  1965.68914   -25.70460   894.70391   203.66319
  n-local -2699.78720 -2699.78720 -2699.78720     0.00000     0.00000     0.00000
  augment  1407.90034  1407.90034  1407.90034     0.00000     0.00000     0.00000
  Kinetic 10518.56585 10525.48938 10527.68616    -1.02293    -7.41937     9.31550
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.92511   -21.54857   -15.25031     4.35537     5.14561     2.28614
  in kB     -12.73325   -15.30720   -10.83318     3.09387     3.65522     1.62398
  external pressure =      -12.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.72 kB
  Total+kin.     3.344       5.098       8.716       3.773       2.900       1.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.43880657 eV

  energy  without entropy=    -1431.40465480  energy(sigma->0) =    -1431.42742265
 
 d Force = 0.2038434E-01[-0.118E+00, 0.158E+00]  d Energy = 0.1997350E-01 0.411E-03
 d Force = 0.2078895E+02[ 0.185E+02, 0.231E+02]  d Ewald  = 0.2078986E+02-0.913E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.438807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.040119 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5231: real time    0.5772
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4617.98       4590.42

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5472: real time   15.7592


--------------------------------------- Iteration   1909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0576
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7571: real time    3.7576
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9051

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4308975E-01  (-0.5237360E-02)
 number of electron     895.9999547 magnetization 
 augmentation part      199.8464231 magnetization 

  free energy =  -0.143148186769E+04  energy without entropy=  -0.143145225322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0916
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6656: real time    3.6660
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8522

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1126824E-01  (-0.1186794E-01)
 number of electron     895.9999547 magnetization 
 augmentation part      199.8415431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  2.0031  2.0031  1.8176  1.5497  1.5497  1.3972  1.2475  1.2475  1.1413  1.1413
  0.9355  0.9355  0.7582  0.7582  0.7242  0.7242  0.7476  0.5084  0.5084  0.5681
  0.5681  0.2522  0.2522  0.3534  0.3534  0.4286  0.4286  0.2974  0.2974  0.2848
  0.3515  0.3515  0.4164  0.4164  0.4642  0.4428  0.3300  0.3822  0.3822

  free energy =  -0.143149313594E+04  energy without entropy=  -0.143146384192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0616: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0270
     EDDAV:  cpu time    3.3548: real time    3.3551
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5103: real time    3.5286

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4479640E-03  (-0.6404777E-03)
 number of electron     895.9999547 magnetization 
 augmentation part      199.8423999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  2.0026  1.9590  1.9590  1.8395  1.3871  1.3871  1.1121  1.1121  0.8810  0.8810
  0.7726  0.7726  0.7476  0.7476  0.5177  0.5177  0.5639  0.5639  0.4044  0.4044
  0.2545  0.2545  0.2382  0.2382  0.4971  0.4971  0.3676  0.3676  0.3428  0.3428
  0.4009  0.4009  0.4287  0.3789  0.4003

  free energy =  -0.143149358390E+04  energy without entropy=  -0.143146427972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1909(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0595
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3581: real time    2.3583
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4299: real time    2.4462

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4983778E-04  (-0.7928772E-04)
 number of electron     895.9999547 magnetization 
 augmentation part      199.8423999 magnetization 

  free energy =  -0.143149363374E+04  energy without entropy=  -0.143146432556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17013.92098-17092.87079-17041.87430    21.19629  -462.54602   -99.75890
  Hartree  2621.36074  2708.30179  2737.40694    -1.37741  -434.42156  -121.21809
  E(xc)   -3994.56840 -3992.82696 -3995.32158     1.28607    -1.48614     0.73506
  Local    2117.52596  2097.74478  2023.80405   -14.38133   909.65928   213.72240
  n-local -2699.57803 -2699.57803 -2699.57803     0.00000     0.00000     0.00000
  augment  1408.05107  1408.05107  1408.05107     0.00000     0.00000     0.00000
  Kinetic 10518.58902 10524.96973 10527.35643    -1.41850    -7.00247     9.02643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.17211   -21.83989   -15.78690     5.30510     4.20308     2.50689
  in kB     -12.90871   -15.51414   -11.21436     3.76852     2.98570     1.78079
  external pressure =      -13.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.47 kB
  Total+kin.     2.939       5.111       8.369       4.302       2.523       1.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.49363374 eV

  energy  without entropy=    -1431.46432556  energy(sigma->0) =    -1431.48386435
 
 d Force = 0.5536152E-01[-0.818E-01, 0.193E+00]  d Energy = 0.5482717E-01 0.534E-03
 d Force = 0.2215718E+02[ 0.198E+02, 0.245E+02]  d Ewald  = 0.2215823E+02-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.493634  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.094946 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5298: real time    0.5865
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4614.47       4594.36

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5661: real time   15.7943


--------------------------------------- Iteration   1910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0581
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7599: real time    3.7602
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    3.9085

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8031932E-01  (-0.5361622E-02)
 number of electron     895.9999517 magnetization 
 augmentation part      199.8444976 magnetization 

  free energy =  -0.143157390322E+04  energy without entropy=  -0.143154612846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0584
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6450: real time    3.6454
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.7978

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1183908E-01  (-0.1244484E-01)
 number of electron     895.9999517 magnetization 
 augmentation part      199.8412573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7435
  2.0315  1.9635  1.9635  1.8200  1.4447  1.4447  1.1251  1.1251  0.9741  0.9741
  0.8311  0.8311  0.7639  0.7639  0.6134  0.6134  0.4807  0.4807  0.2029  0.2029
  0.5469  0.5469  0.4009  0.4009  0.2445  0.3409  0.3409  0.5025  0.4890  0.3802
  0.3802  0.3490  0.3490  0.4296  0.3806  0.3895  0.3895

  free energy =  -0.143158574230E+04  energy without entropy=  -0.143155787616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0587
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4725: real time    3.4728
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6091: real time    3.6265

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5151885E-03  (-0.6384489E-03)
 number of electron     895.9999517 magnetization 
 augmentation part      199.8411890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7410
  2.0034  2.0034  1.9851  1.8385  1.4428  1.4428  1.1512  1.1512  0.9798  0.9798
  0.8230  0.8230  0.7870  0.7870  0.6367  0.6367  0.4956  0.4956  0.5878  0.5878
  0.2038  0.2038  0.3689  0.3689  0.4798  0.4798  0.2538  0.3389  0.3389  0.4856
  0.3732  0.3732  0.3389  0.3389  0.4338  0.3492  0.4008  0.3897

  free energy =  -0.143158625748E+04  energy without entropy=  -0.143155858485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1910(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0597
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2510: real time    2.2512
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3138: real time    2.3390

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2855595E-04  (-0.6354297E-04)
 number of electron     895.9999517 magnetization 
 augmentation part      199.8411890 magnetization 

  free energy =  -0.143158628604E+04  energy without entropy=  -0.143155854982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5672: real time    0.5673
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17021.32248-17076.19154-17074.45043    16.79516  -473.97282  -104.95641
  Hartree  2616.83968  2714.22746  2712.77034    -6.90772  -438.81629  -126.42945
  E(xc)   -3994.41682 -3992.87424 -3995.31115     1.11096    -1.43399     0.76851
  Local    2128.64402  2075.02838  2080.36102    -2.99344   923.96332   224.59884
  n-local -2699.26077 -2699.26077 -2699.26077     0.00000     0.00000     0.00000
  augment  1408.23065  1408.23065  1408.23065     0.00000     0.00000     0.00000
  Kinetic 10518.42032 10524.28340 10526.96033    -1.77640    -6.50077     8.72973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.49688   -22.18814   -16.33149     6.22856     3.23945     2.71123
  in kB     -13.13941   -15.76153   -11.60121     4.42451     2.30117     1.92594
  external pressure =      -13.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.19 kB
  Total+kin.     2.487       5.055       8.039       4.794       2.159       0.868


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.58628604 eV

  energy  without entropy=    -1431.55854982  energy(sigma->0) =    -1431.57704063
 
 d Force = 0.9343093E-01[-0.435E-01, 0.230E+00]  d Energy = 0.9265230E-01 0.779E-03
 d Force = 0.2329698E+02[ 0.209E+02, 0.257E+02]  d Ewald  = 0.2329818E+02-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.586286  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.187599 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5317: real time    0.5863
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36839.53 KBytes
  max/ min on nodes  :       4611.66       4593.80

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5528: real time   15.7468


--------------------------------------- Iteration   1911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0578
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7719: real time    3.7724
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8979: real time    3.9202

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1204280E+00  (-0.5850062E-02)
 number of electron     895.9999484 magnetization 
 augmentation part      199.8437120 magnetization 

  free energy =  -0.143170668548E+04  energy without entropy=  -0.143167601755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0595
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6325: real time    3.6328
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7695: real time    3.7872

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1171644E-01  (-0.1232254E-01)
 number of electron     895.9999483 magnetization 
 augmentation part      199.8382656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  2.0276  2.0276  2.0120  1.4305  1.4305  1.2699  1.2699  1.1141  1.1141  0.7936
  0.7936  0.6775  0.6775  0.7993  0.7106  0.5433  0.5433  0.4152  0.4152  0.5038
  0.5038  0.2545  0.2545  0.5330  0.2770  0.3032  0.3032  0.3626  0.3626  0.4653
  0.4469  0.4469  0.3903  0.3903  0.3564

  free energy =  -0.143171840192E+04  energy without entropy=  -0.143168799670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4754: real time    3.4757
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6118: real time    3.6289

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5128817E-03  (-0.6414258E-03)
 number of electron     895.9999483 magnetization 
 augmentation part      199.8401311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  2.0278  2.0278  2.0383  1.4521  1.4521  1.2942  1.2942  1.1156  1.1156  0.7336
  0.7336  0.7978  0.7978  0.6921  0.6921  0.6097  0.6097  0.5282  0.5282  0.3878
  0.3878  0.2742  0.2742  0.5447  0.2650  0.3042  0.3042  0.4431  0.4431  0.3593
  0.3593  0.4478  0.4478  0.4001  0.4001  0.3842

  free energy =  -0.143171891480E+04  energy without entropy=  -0.143168853806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1911(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1047
    SETDIJ:  cpu time    0.0256: real time    0.0272
     EDDAV:  cpu time    2.2268: real time    2.2271
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2931: real time    2.3608

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4216647E-04  (-0.6495068E-04)
 number of electron     895.9999483 magnetization 
 augmentation part      199.8401311 magnetization 

  free energy =  -0.143171895696E+04  energy without entropy=  -0.143168872383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5647: real time    0.5648
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17029.91595-17060.54581-17105.69387    12.28385  -485.06534  -110.60718
  Hartree  2612.16533  2719.13169  2688.75637   -12.56818  -442.88515  -132.05301
  E(xc)   -3994.22633 -3992.88346 -3995.24838     0.91398    -1.37015     0.80374
  Local    2141.05984  2054.40218  2134.92353     8.57012   937.53263   236.38383
  n-local -2698.79525 -2698.79525 -2698.79525     0.00000     0.00000     0.00000
  augment  1408.46822  1408.46822  1408.46822     0.00000     0.00000     0.00000
  Kinetic 10518.07816 10523.45123 10526.44969    -2.09499    -5.95094     8.40018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.79746   -22.40269   -16.77116     7.10478     2.26105     2.92755
  in kB     -13.35293   -15.91393   -11.91353     5.04694     1.60616     2.07961
  external pressure =      -13.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.98 kB
  Total+kin.     2.065       5.060       7.806       5.239       1.806       0.718


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.71895696 eV

  energy  without entropy=    -1431.68872383  energy(sigma->0) =    -1431.70887925
 
 d Force = 0.1333700E+00[-0.329E-02, 0.270E+00]  d Energy = 0.1326709E+00 0.699E-03
 d Force = 0.2419033E+02[ 0.218E+02, 0.266E+02]  d Ewald  = 0.2419166E+02-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.718957  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.320270 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5291: real time    0.5977
    FEWALD:  cpu time    0.0084: real time    0.0089

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4613.34       4594.50

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5193: real time   15.7696


--------------------------------------- Iteration   1912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0577
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7832: real time    3.7836
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9089: real time    3.9308

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1608715E+00  (-0.6345360E-02)
 number of electron     895.9999489 magnetization 
 augmentation part      199.8422497 magnetization 

  free energy =  -0.143187978628E+04  energy without entropy=  -0.143184359011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0588
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8006

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1262618E-01  (-0.1333830E-01)
 number of electron     895.9999489 magnetization 
 augmentation part      199.8363599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  2.0372  2.0372  1.9951  1.4328  1.4328  1.4089  1.4089  1.0987  1.0987  0.8731
  0.8731  0.7432  0.7432  0.7178  0.7178  0.5889  0.5889  0.7050  0.7050  0.5771
  0.4119  0.4119  0.2626  0.2626  0.2571  0.3317  0.3317  0.4810  0.4810  0.3688
  0.3688  0.4668  0.4668  0.3198  0.3792  0.3792  0.3871  0.3871

  free energy =  -0.143189241246E+04  energy without entropy=  -0.143185655342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0694: real time    0.1152
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4541: real time    3.4557
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6185: real time    3.6663

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5336096E-03  (-0.7270030E-03)
 number of electron     895.9999489 magnetization 
 augmentation part      199.8374974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  2.0423  2.0423  1.9847  1.4601  1.4601  1.3536  1.3536  1.1018  1.1018  0.9963
  0.7464  0.7464  0.8554  0.8554  0.6231  0.6231  0.7039  0.7039  0.6555  0.5471
  0.5471  0.4396  0.4396  0.2539  0.2539  0.2523  0.3358  0.3358  0.5433  0.3617
  0.3617  0.4669  0.4669  0.4668  0.3121  0.3541  0.3541  0.3840  0.3840

  free energy =  -0.143189294607E+04  energy without entropy=  -0.143185678708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1912(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0688
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3652: real time    2.3655
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4396: real time    2.4623

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2779791E-04  (-0.8638984E-04)
 number of electron     895.9999489 magnetization 
 augmentation part      199.8374974 magnetization 

  free energy =  -0.143189297387E+04  energy without entropy=  -0.143185682373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5629: real time    0.5630
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17039.47037-17046.20813-17135.29975     7.66673  -495.67531  -116.56371
  Hartree  2606.71328  2723.66105  2665.61025   -18.32019  -446.37100  -137.71861
  E(xc)   -3993.99809 -3992.86686 -3995.14542     0.69657    -1.30190     0.84280
  Local    2155.14728  2035.39163  2186.87548    20.25131   949.97690   248.53629
  n-local -2698.16417 -2698.16417 -2698.16417     0.00000     0.00000     0.00000
  augment  1408.73974  1408.73974  1408.73974     0.00000     0.00000     0.00000
  Kinetic 10517.54311 10522.48534 10525.81635    -2.36939    -5.33309     8.03508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12071   -22.59288   -17.19899     7.92503     1.29561     3.13184
  in kB     -13.58255   -16.04903   -12.21744     5.62961     0.92034     2.22473
  external pressure =      -13.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.76 kB
  Total+kin.     1.645       5.044       7.602       5.635       1.477       0.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.89297387 eV

  energy  without entropy=    -1431.85682373  energy(sigma->0) =    -1431.88092382
 
 d Force = 0.1740029E+00[ 0.372E-01, 0.311E+00]  d Energy = 0.1740169E+00-0.140E-04
 d Force = 0.2482104E+02[ 0.224E+02, 0.273E+02]  d Ewald  = 0.2482254E+02-0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1061


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.892974  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.494286 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5279: real time    0.5845
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4615.59       4592.95

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6758: real time   15.9236


--------------------------------------- Iteration   1913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0578
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7607: real time    3.7610
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8870: real time    3.9092

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2004916E+00  (-0.7528965E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.8365909 magnetization 

  free energy =  -0.143209343769E+04  energy without entropy=  -0.143204922465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0605
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5948: real time    3.5950
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7251: real time    3.7501

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1380550E-01  (-0.1463089E-01)
 number of electron     895.9999601 magnetization 
 augmentation part      199.8306658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  2.1619  1.9670  1.6671  1.4534  1.4534  1.3872  1.1202  1.1202  0.8641  0.8641
  0.9024  0.9024  0.6853  0.6853  0.7656  0.7656  0.4559  0.4559  0.5095  0.5095
  0.5848  0.5000  0.5000  0.3593  0.3593  0.2387  0.4019  0.4019  0.3091  0.3091
  0.3285  0.3285  0.4108  0.3736  0.3736  0.3877

  free energy =  -0.143210724319E+04  energy without entropy=  -0.143206328789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6129: real time    3.6133
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7498: real time    3.7695

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6674540E-03  (-0.8577433E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.8297981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  2.1621  1.9316  1.5962  1.5962  1.5993  1.3542  1.3542  1.1294  0.9453  0.9453
  0.9496  0.8059  0.8059  0.7783  0.6576  0.6576  0.6473  0.5486  0.5486  0.4617
  0.4617  0.3749  0.3749  0.4705  0.4705  0.2510  0.3177  0.3177  0.4004  0.4004
  0.3652  0.3652  0.3263  0.3379  0.4089  0.4089  0.3603

  free energy =  -0.143210791064E+04  energy without entropy=  -0.143206400816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1913(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0591
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.0016: real time    3.0021
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.1379: real time    3.1559

 eigenvalue-minimisations  :  1360
 total energy-change (2. order) : 0.3836147E-04  (-0.1459749E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.8303196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.0973  1.9584  1.9584  1.9369  1.4457  1.4457  1.3890  1.0883  1.0883  1.0859
  0.8988  0.6725  0.6725  0.7861  0.7861  0.7855  0.6186  0.6186  0.4643  0.4643
  0.6154  0.3785  0.3785  0.2388  0.4670  0.4670  0.4103  0.4103  0.3218  0.3218
  0.3367  0.3367  0.3403  0.3601  0.3792  0.3792  0.4332  0.4638

  free energy =  -0.143210787228E+04  energy without entropy=  -0.143206380996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1913(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.0892: real time    2.0895
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1509: real time    2.1767

 eigenvalue-minimisations  :   840
 total energy-change (2. order) : 0.6982387E-05  (-0.4748288E-04)
 number of electron     895.9999601 magnetization 
 augmentation part      199.8303196 magnetization 

  free energy =  -0.143210786530E+04  energy without entropy=  -0.143206400519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.74503-17033.41512-17162.99916     2.96161  -505.66764  -122.67279
  Hartree  2600.90720  2726.55436  2643.40073   -23.78564  -449.43141  -143.53305
  E(xc)   -3993.76970 -3992.86149 -3995.03500     0.45426    -1.22751     0.88563
  Local    2170.01956  2019.22677  2235.66112    31.57738   961.40717   261.01825
  n-local -2697.34317 -2697.34317 -2697.34317     0.00000     0.00000     0.00000
  augment  1408.88435  1408.88435  1408.88435     0.00000     0.00000     0.00000
  Kinetic 10516.74863 10521.28137 10524.99416    -2.58405    -4.70521     7.60241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.92964   -23.30442   -18.06846     8.62356     0.37540     3.30045
  in kB     -14.15718   -16.55449   -12.83508     6.12581     0.26667     2.34450
  external pressure =      -14.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.21 kB
  Total+kin.     0.902       4.619       7.101       5.941       1.189       0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.10786530 eV

  energy  without entropy=    -1432.06400519  energy(sigma->0) =    -1432.09324526
 
 d Force = 0.2144400E+00[ 0.779E-01, 0.351E+00]  d Energy = 0.2148914E+00-0.451E-03
 d Force = 0.2517985E+02[ 0.227E+02, 0.277E+02]  d Ewald  = 0.2518146E+02-0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.107865  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.709178 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5258: real time    0.5802
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4615.88       4591.83

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   18.5958: real time   18.8488


--------------------------------------- Iteration   1914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0557
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7909: real time    3.7913
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9178: real time    3.9367

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2395088E+00  (-0.7012446E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.8217115 magnetization 

  free energy =  -0.143234738110E+04  energy without entropy=  -0.143229522666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6188: real time    3.6192
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7569: real time    3.7762

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1281508E-01  (-0.1377752E-01)
 number of electron     895.9999818 magnetization 
 augmentation part      199.8185717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1981  2.0468  2.0468  1.8281  1.4959  1.2621  1.2621  0.9996  0.9996  0.7879
  0.7879  0.7942  0.7942  0.7113  0.7113  0.4615  0.4615  0.6092  0.5192  0.5192
  0.5230  0.4735  0.4735  0.3562  0.3562  0.2930  0.2930  0.4362  0.2857  0.2857
  0.3677  0.3677  0.3576  0.3576  0.3652

  free energy =  -0.143236019618E+04  energy without entropy=  -0.143230783338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4964: real time    3.4967
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6322: real time    3.6511

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5685950E-03  (-0.7295254E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.8204144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.1406  2.0708  2.0708  2.0110  1.4531  1.2055  1.2055  1.1105  1.1105  0.8727
  0.8727  0.7733  0.7733  0.6736  0.6736  0.4690  0.4690  0.6308  0.5553  0.5553
  0.4538  0.4538  0.4755  0.4755  0.2842  0.2842  0.2700  0.3207  0.3207  0.3717
  0.3717  0.3901  0.3901  0.3211  0.3733  0.3733

  free energy =  -0.143236076477E+04  energy without entropy=  -0.143230869237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1914(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0592
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4887: real time    2.4890
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5607: real time    2.5764

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.2594793E-04  (-0.8252643E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.8204144 magnetization 

  free energy =  -0.143236079072E+04  energy without entropy=  -0.143230857657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17060.49674-17022.35812-17188.56524    -1.79976  -514.92885  -128.78465
  Hartree  2595.10222  2728.10734  2622.89474   -29.86907  -452.01369  -149.18041
  E(xc)   -3993.51691 -3992.82418 -3994.87683     0.19666    -1.14768     0.93468
  Local    2185.24584  2006.05393  2280.52616    43.49896   971.65911   273.39536
  n-local -2696.39314 -2696.39314 -2696.39314     0.00000     0.00000     0.00000
  augment  1409.03602  1409.03602  1409.03602     0.00000     0.00000     0.00000
  Kinetic 10515.84242 10519.97517 10524.04272    -2.76844    -4.08389     7.08218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.81178   -24.03446   -18.96705     9.25836    -0.51500     3.44714
  in kB     -14.78382   -17.07308   -13.47340     6.57675    -0.36584     2.44871
  external pressure =      -15.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.62 kB
  Total+kin.     0.132       4.141       6.593       6.204       0.923       0.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36079072 eV

  energy  without entropy=    -1432.30857657  energy(sigma->0) =    -1432.34338601
 
 d Force = 0.2530916E+00[ 0.116E+00, 0.390E+00]  d Energy = 0.2529254E+00 0.166E-03
 d Force = 0.2525860E+02[ 0.227E+02, 0.278E+02]  d Ewald  = 0.2526032E+02-0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.360791  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.962103 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5151: real time    0.5696
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4614.33       4592.67

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.7961: real time   15.9899


--------------------------------------- Iteration   1915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0596
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7842: real time    3.7845
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9102: real time    3.9335

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2753981E+00  (-0.5545208E-02)
 number of electron     896.0000058 magnetization 
 augmentation part      199.8127937 magnetization 

  free energy =  -0.143263616286E+04  energy without entropy=  -0.143257663348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0595: real time    0.0788
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6779: real time    3.6783
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8306: real time    3.8508

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1095814E-01  (-0.1162723E-01)
 number of electron     896.0000058 magnetization 
 augmentation part      199.8076755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.1496  2.1496  2.0616  2.0616  1.4301  1.2680  1.2680  1.1911  1.1911  0.9196
  0.8320  0.8320  0.5456  0.5456  0.6700  0.6700  0.6777  0.6777  0.4436  0.4436
  0.6113  0.6113  0.2973  0.2973  0.4714  0.4410  0.4410  0.4504  0.4504  0.2750
  0.3540  0.3540  0.3339  0.3339  0.3165  0.3768  0.3581  0.3581

  free energy =  -0.143264712099E+04  energy without entropy=  -0.143258771798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0711: real time    0.1134
    SETDIJ:  cpu time    0.0246: real time    0.0258
     EDDAV:  cpu time    3.3928: real time    3.3932
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5572: real time    3.6013

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3621101E-03  (-0.5848405E-03)
 number of electron     896.0000058 magnetization 
 augmentation part      199.8085680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.1384  2.1384  2.0873  2.0279  1.4678  1.2654  1.2654  1.1925  1.1925  0.9050
  0.9050  0.6574  0.6574  0.7347  0.7347  0.7175  0.7175  0.6009  0.6009  0.6430
  0.4620  0.4620  0.3999  0.3999  0.2915  0.2915  0.4700  0.4700  0.4157  0.4157
  0.3322  0.3322  0.2872  0.3183  0.3634  0.3634  0.3778  0.3778  0.3667

  free energy =  -0.143264748310E+04  energy without entropy=  -0.143258821501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1915(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0593
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2350: real time    2.2352
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2975: real time    2.3225

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2625729E-04  (-0.5844999E-04)
 number of electron     896.0000058 magnetization 
 augmentation part      199.8085680 magnetization 

  free energy =  -0.143264750936E+04  energy without entropy=  -0.143258836660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.48441-17013.17945-17211.81534    -6.57877  -523.37300  -134.75784
  Hartree  2589.08394  2729.06426  2603.29529   -35.41795  -454.10531  -154.89306
  E(xc)   -3993.24896 -3992.76436 -3994.68837    -0.06795    -1.06073     0.98954
  Local    2200.86743  1995.32720  2322.10478    54.73567   980.68208   285.75052
  n-local -2695.29759 -2695.29759 -2695.29759     0.00000     0.00000     0.00000
  augment  1409.19124  1409.19124  1409.19124     0.00000     0.00000     0.00000
  Kinetic 10514.78167 10518.51745 10522.93387    -2.93755    -3.50203     6.47014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.73816   -24.77274   -19.90759     9.73345    -1.35900     3.55930
  in kB     -15.44188   -17.59752   -14.14152     6.91424    -0.96537     2.52838
  external pressure =      -15.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.01 kB
  Total+kin.    -0.641       3.620       6.062       6.359       0.687      -0.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64750936 eV

  energy  without entropy=    -1432.58836660  energy(sigma->0) =    -1432.62779510
 
 d Force = 0.2870181E+00[ 0.148E+00, 0.426E+00]  d Energy = 0.2867186E+00 0.300E-03
 d Force = 0.2505776E+02[ 0.225E+02, 0.276E+02]  d Ewald  = 0.2505949E+02-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.647509  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.248822 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5224: real time    0.5773
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4615.59       4596.19

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5338: real time   15.7575


--------------------------------------- Iteration   1916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0577
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6830: real time    3.6834
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8332

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3030083E+00  (-0.5063099E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.8022093 magnetization 

  free energy =  -0.143295049136E+04  energy without entropy=  -0.143288646298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0575
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6063: real time    3.6067
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    3.7425: real time    3.7595

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1068837E-01  (-0.1137302E-01)
 number of electron     896.0000132 magnetization 
 augmentation part      199.7990663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.3173  2.1472  1.9934  1.9934  1.2079  1.2079  1.1995  1.1995  1.0846  1.0846
  0.8655  0.8655  0.6413  0.6413  0.7521  0.4915  0.4915  0.6204  0.4224  0.4224
  0.5242  0.5242  0.3375  0.3375  0.2555  0.3405  0.3405  0.4958  0.4832  0.4832
  0.4069  0.4069  0.3134  0.3366  0.3491  0.3491

  free energy =  -0.143296117973E+04  energy without entropy=  -0.143289726167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0596
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.3495: real time    3.3498
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.4874: real time    3.5048

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3940705E-03  (-0.5956458E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.7989178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.2657  2.2032  1.9977  1.9977  1.2277  1.2277  1.2057  1.2057  1.1015  1.1015
  0.8667  0.8667  0.6822  0.6822  0.4772  0.4772  0.7172  0.5484  0.5484  0.6207
  0.5754  0.5754  0.3318  0.3318  0.2630  0.3806  0.3806  0.3379  0.3379  0.4874
  0.4452  0.4452  0.3136  0.3440  0.3677  0.3933  0.3933

  free energy =  -0.143296157380E+04  energy without entropy=  -0.143289759744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1916(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0613
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2948: real time    2.2952
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3563: real time    2.3835

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3559045E-04  (-0.7081223E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.7989178 magnetization 

  free energy =  -0.143296160939E+04  energy without entropy=  -0.143289745395E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5610: real time    0.5611
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.47960-17005.96878-17232.61508   -11.32762  -530.94269  -140.46845
  Hartree  2583.36371  2728.75834  2585.54682   -41.02902  -455.63620  -160.34000
  E(xc)   -3992.95598 -3992.67742 -3994.45776    -0.33859    -0.96635     1.05601
  Local    2216.22367  1987.87199  2359.44685    65.88991   988.37257   297.65747
  n-local -2694.11934 -2694.11934 -2694.11934     0.00000     0.00000     0.00000
  augment  1409.37789  1409.37789  1409.37789     0.00000     0.00000     0.00000
  Kinetic 10513.65082 10516.98148 10521.69909    -3.10219    -2.98963     5.73343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.57030   -25.40731   -20.75300    10.09249    -2.16230     3.63847
  in kB     -16.03300   -18.04829   -14.74206     7.16928    -1.53601     2.58462
  external pressure =      -16.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.47 kB
  Total+kin.    -1.317       3.137       5.600       6.443       0.469      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.96160939 eV

  energy  without entropy=    -1432.89745395  energy(sigma->0) =    -1432.94022424
 
 d Force = 0.3141298E+00[ 0.173E+00, 0.455E+00]  d Energy = 0.3141000E+00 0.298E-04
 d Force = 0.2458222E+02[ 0.220E+02, 0.272E+02]  d Ewald  = 0.2458397E+02-0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0947


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.961609  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.562922 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5211: real time    0.5670
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4616.16       4596.89

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3247: real time   15.5090


--------------------------------------- Iteration   1917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0578
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6851: real time    3.6854
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8137: real time    3.8356

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3230459E+00  (-0.5339735E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7946971 magnetization 

  free energy =  -0.143328461969E+04  energy without entropy=  -0.143321783778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0580
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5762: real time    3.5767
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7134: real time    3.7309

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1015894E-01  (-0.1094410E-01)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7880669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.3167  2.1379  2.0272  2.0272  1.2850  1.2850  1.2744  1.2744  1.0833  1.0833
  0.9214  0.9214  0.7880  0.7880  0.6296  0.6296  0.7268  0.4996  0.4996  0.4108
  0.4108  0.6359  0.5439  0.5439  0.3875  0.3875  0.3128  0.3128  0.2599  0.2816
  0.4909  0.4909  0.4321  0.4321  0.3427  0.3770  0.3770  0.3859  0.3859

  free energy =  -0.143329477863E+04  energy without entropy=  -0.143322831651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0651
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3217: real time    3.3221
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0630: real time    0.0634
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4628: real time    3.4883

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4237691E-03  (-0.5543943E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7875642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.1902  2.1902  1.7715  1.7715  1.4868  1.2917  1.2917  1.1999  1.1999  0.8980
  0.8980  0.7001  0.7001  0.7067  0.7067  0.6757  0.4284  0.4284  0.5716  0.5716
  0.4591  0.4591  0.2168  0.2985  0.2985  0.3856  0.3856  0.4616  0.3255  0.3110
  0.3545  0.4211  0.3867  0.3867  0.3955

  free energy =  -0.143329520240E+04  energy without entropy=  -0.143322849633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1917(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0623
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3225: real time    2.3228
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3930: real time    2.4096

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3247920E-04  (-0.7512425E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.7875642 magnetization 

  free energy =  -0.143329523488E+04  energy without entropy=  -0.143322871555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0644: real time    0.0644
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.27029-17000.76105-17250.87949   -15.99726  -537.61091  -145.81380
  Hartree  2577.47897  2728.04522  2569.40164   -46.29614  -456.88011  -165.83901
  E(xc)   -3992.66279 -3992.57242 -3994.18973    -0.60822    -0.85981     1.12726
  Local    2231.45697  1982.80596  2392.68290    76.47505   995.03697   309.29342
  n-local -2692.86352 -2692.86352 -2692.86352     0.00000     0.00000     0.00000
  augment  1409.56108  1409.56108  1409.56108     0.00000     0.00000     0.00000
  Kinetic 10512.50568 10515.41317 10520.29188    -3.27645    -2.58820     4.90129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.42537   -26.00304   -21.62672    10.29698    -2.90206     3.66916
  in kB     -16.64041   -18.47147   -15.36271     7.31455    -2.06150     2.60642
  external pressure =      -16.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      1.93 kB
  Total+kin.    -1.978       2.652       5.112       6.432       0.282      -0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29523488 eV

  energy  without entropy=    -1433.22871555  energy(sigma->0) =    -1433.27306177
 
 d Force = 0.3333642E+00[ 0.190E+00, 0.476E+00]  d Energy = 0.3336255E+00-0.261E-03
 d Force = 0.2384582E+02[ 0.212E+02, 0.265E+02]  d Ewald  = 0.2384752E+02-0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.295235  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.896547 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5226: real time    0.5845
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4616.02       4597.73

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3110: real time   15.5233


--------------------------------------- Iteration   1918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0581
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6924: real time    3.6929
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8231: real time    3.8444

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3332255E+00  (-0.5096114E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7813729 magnetization 

  free energy =  -0.143362842787E+04  energy without entropy=  -0.143356127204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0593
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5606: real time    3.5610
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6919: real time    3.7172

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1092095E-01  (-0.1161596E-01)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7738288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1767  2.1767  1.8166  1.7364  1.6085  1.2710  1.2710  1.3137  1.3137  0.8996
  0.8996  0.8296  0.8296  0.6999  0.6999  0.6598  0.6598  0.4414  0.4414  0.6971
  0.2181  0.4499  0.4499  0.3061  0.3061  0.4003  0.4003  0.3232  0.3295  0.4155
  0.4155  0.4530  0.4305  0.3567  0.3928  0.3928  0.3953

  free energy =  -0.143363934882E+04  energy without entropy=  -0.143357216954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.2736: real time    3.2739
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4045: real time    3.4295

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4362902E-03  (-0.5870551E-03)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7748960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.1577  2.1577  1.8291  1.7313  1.7313  1.2746  1.2746  1.3205  1.3205  0.9124
  0.9124  0.9019  0.9019  0.7058  0.7058  0.6471  0.6471  0.4410  0.4410  0.6943
  0.4868  0.4868  0.2259  0.3018  0.3018  0.3449  0.3449  0.4480  0.4480  0.3125
  0.4562  0.3665  0.3665  0.3569  0.4268  0.4018  0.4018  0.3974

  free energy =  -0.143363978511E+04  energy without entropy=  -0.143357266277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1918(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0587
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3213: real time    2.3444
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3909: real time    2.4303

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4667602E-04  (-0.6827336E-04)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7748960 magnetization 

  free energy =  -0.143363983179E+04  energy without entropy=  -0.143357273513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0397: real time    0.0399
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.66846-16997.53950-17266.57117   -20.54292  -543.38070  -150.71603
  Hartree  2572.62587  2725.33328  2554.44864   -51.55116  -457.67585  -170.89820
  E(xc)   -3992.38298 -3992.46535 -3993.91280    -0.87226    -0.74653     1.20693
  Local    2245.11925  1981.62870  2422.10466    86.80511  1000.49058   320.07065
  n-local -2691.56705 -2691.56705 -2691.56705     0.00000     0.00000     0.00000
  augment  1409.69393  1409.69393  1409.69393     0.00000     0.00000     0.00000
  Kinetic 10511.37340 10513.81770 10518.79886    -3.46273    -2.29415     3.97595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.43752   -26.72977   -22.63641    10.37605    -3.60665     3.63931
  in kB     -17.35939   -18.98771   -16.07996     7.37071    -2.56201     2.58521
  external pressure =      -17.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.28 kB
  Total+kin.    -2.720       2.048       4.515       6.350       0.101      -0.921


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.63983179 eV

  energy  without entropy=    -1433.57273513  energy(sigma->0) =    -1433.61746624
 
 d Force = 0.3445885E+00[ 0.200E+00, 0.489E+00]  d Energy = 0.3445969E+00-0.843E-05
 d Force = 0.2286642E+02[ 0.202E+02, 0.255E+02]  d Ewald  = 0.2286806E+02-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1237


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.639832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.241144 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5258: real time    0.5798
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4620.80       4596.19

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.2448: real time   15.5015


--------------------------------------- Iteration   1919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0583
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7830: real time    3.7834
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9097: real time    3.9315

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3347049E+00  (-0.5599397E-02)
 number of electron     895.9999455 magnetization 
 augmentation part      199.7645440 magnetization 

  free energy =  -0.143397449003E+04  energy without entropy=  -0.143390892937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0639
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6204: real time    3.6207
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7585: real time    3.7793

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1218644E-01  (-0.1288687E-01)
 number of electron     895.9999455 magnetization 
 augmentation part      199.7610216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.1522  2.1522  1.7652  1.4670  1.4670  1.4854  1.1697  1.1697  0.9271  0.9271
  0.9263  0.7899  0.7899  0.6730  0.6730  0.4641  0.4641  0.6532  0.6532  0.4738
  0.4738  0.2145  0.2980  0.2980  0.2668  0.3921  0.3921  0.3583  0.3583  0.3850
  0.3850  0.4565  0.4565  0.4385  0.4168

  free energy =  -0.143398667647E+04  energy without entropy=  -0.143392148786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3932: real time    3.3936
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5293: real time    3.5514

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4796315E-03  (-0.6690038E-03)
 number of electron     895.9999455 magnetization 
 augmentation part      199.7624764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.1863  2.1863  1.6779  1.4711  1.4711  1.4837  1.2078  1.2078  1.1527  0.8211
  0.8211  0.8587  0.8587  0.7316  0.7316  0.6664  0.6664  0.4898  0.4898  0.2176
  0.4328  0.4328  0.2978  0.2978  0.2727  0.4828  0.4828  0.3951  0.3951  0.3561
  0.3561  0.3848  0.3848  0.4441  0.4352  0.4173

  free energy =  -0.143398715610E+04  energy without entropy=  -0.143392186990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1919(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4365: real time    2.4368
       DOS:  cpu time    0.0022: real time    1.6317
    --------------------------------------------
      LOOP:  cpu time    2.5071: real time    4.1555

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4481222E-04  (-0.8108372E-04)
 number of electron     895.9999455 magnetization 
 augmentation part      199.7624764 magnetization 

  free energy =  -0.143398720092E+04  energy without entropy=  -0.143392197069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5573: real time    0.5577
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.50844-16996.24449-17279.69861   -24.93073  -548.28030  -155.12234
  Hartree  2567.92428  2721.93804  2541.48927   -56.40125  -458.26191  -175.63207
  E(xc)   -3992.11428 -3992.35595 -3993.62355    -1.12632    -0.62562     1.29487
  Local    2258.05166  1983.06521  2447.00989    96.45462  1005.03115   330.00860
  n-local -2690.23964 -2690.23964 -2690.23964     0.00000     0.00000     0.00000
  augment  1409.80149  1409.80149  1409.80149     0.00000     0.00000     0.00000
  Kinetic 10510.27174 10512.24407 10517.18755    -3.65802    -2.09895     2.98267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.44466   -27.42275   -23.70508    10.33830    -4.23563     3.53173
  in kB     -18.07482   -19.47998   -16.83910     7.34390    -3.00881     2.50879
  external pressure =      -18.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.63 kB
  Total+kin.    -3.429       1.449       3.860       6.207      -0.050      -1.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.98720092 eV

  energy  without entropy=    -1433.92197069  energy(sigma->0) =    -1433.96545751
 
 d Force = 0.3476472E+00[ 0.201E+00, 0.494E+00]  d Energy = 0.3473691E+00 0.278E-03
 d Force = 0.2167090E+02[ 0.190E+02, 0.243E+02]  d Ewald  = 0.2167243E+02-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1557


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.987201  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.588513 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5297: real time    0.6580
    FEWALD:  cpu time    0.0086: real time    0.0099

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4616.72       4592.95

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6592: real time   17.8284


--------------------------------------- Iteration   1920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0571
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7997: real time    3.8001
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9250: real time    3.9466

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3289146E+00  (-0.6353119E-02)
 number of electron     895.9999637 magnetization 
 augmentation part      199.7522060 magnetization 

  free energy =  -0.143431607069E+04  energy without entropy=  -0.143425508718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0623
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6288: real time    3.6291
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7673: real time    3.7867

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1210265E-01  (-0.1274558E-01)
 number of electron     895.9999637 magnetization 
 augmentation part      199.7476438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1812  2.1812  1.8676  1.5621  1.4953  1.4953  1.2387  1.2387  1.0483  0.8977
  0.8977  0.9136  0.7489  0.7489  0.7596  0.7596  0.7752  0.6287  0.6287  0.4784
  0.4784  0.1815  0.4702  0.4702  0.2749  0.2749  0.3895  0.3895  0.4636  0.4636
  0.2875  0.4469  0.3484  0.3484  0.3873  0.3873  0.4044  0.3845

  free energy =  -0.143432817334E+04  energy without entropy=  -0.143426729604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0615
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3427: real time    3.3430
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4708: real time    3.4989

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4767915E-03  (-0.6434710E-03)
 number of electron     895.9999637 magnetization 
 augmentation part      199.7481107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.1899  2.1899  1.8319  1.6422  1.4924  1.4924  1.2431  1.2431  1.0456  1.0456
  0.9237  0.9237  0.8043  0.8043  0.8052  0.7619  0.7619  0.5058  0.5058  0.6410
  0.6410  0.1739  0.2409  0.2409  0.4591  0.4591  0.4169  0.4169  0.4164  0.4164
  0.4564  0.4564  0.3037  0.3406  0.3630  0.3630  0.3758  0.4061  0.4061

  free energy =  -0.143432865013E+04  energy without entropy=  -0.143426751597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1920(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3458: real time    2.3461
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4162: real time    2.4357

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2609127E-04  (-0.7211518E-04)
 number of electron     895.9999637 magnetization 
 augmentation part      199.7481107 magnetization 

  free energy =  -0.143432867622E+04  energy without entropy=  -0.143426754966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5567: real time    0.5571
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.65555-16996.77583-17290.31011   -29.14041  -552.36147  -159.00550
  Hartree  2563.65047  2717.96600  2530.15457   -60.93744  -458.31894  -179.90063
  E(xc)   -3991.86165 -3992.24070 -3993.32976    -1.36623    -0.49861     1.38876
  Local    2269.92434  1986.98495  2467.89007   105.51058  1008.36167   338.90991
  n-local -2688.96768 -2688.96768 -2688.96768     0.00000     0.00000     0.00000
  augment  1409.88499  1409.88499  1409.88499     0.00000     0.00000     0.00000
  Kinetic 10509.19966 10510.70103 10515.53709    -3.83884    -2.00126     1.95950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.45690   -28.07872   -24.77231    10.22766    -4.81861     3.35203
  in kB     -18.79387   -19.94595   -17.59721     7.26530    -3.42294     2.38114
  external pressure =      -18.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.02 kB
  Total+kin.    -4.112       0.865       3.183       6.037      -0.194      -1.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.32867622 eV

  energy  without entropy=    -1434.26754966  energy(sigma->0) =    -1434.30830070
 
 d Force = 0.3418307E+00[ 0.193E+00, 0.491E+00]  d Energy = 0.3414753E+00 0.355E-03
 d Force = 0.2028869E+02[ 0.176E+02, 0.230E+02]  d Ewald  = 0.2029009E+02-0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.328676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.929989 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5328: real time    0.6029
    FEWALD:  cpu time    0.0077: real time    0.0081

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4617.42       4589.58

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5148: real time   15.7401


--------------------------------------- Iteration   1921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0589
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7535: real time    3.7539
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8804: real time    3.9023

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3146242E+00  (-0.6986938E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7393576 magnetization 

  free energy =  -0.143464327437E+04  energy without entropy=  -0.143458814516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0592
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6544: real time    3.6547
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7897: real time    3.8077

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1280785E-01  (-0.1349146E-01)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7337845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.2069  2.2069  1.7916  1.7916  1.4111  1.4111  1.1518  1.1518  0.9463  0.9463
  0.9911  0.9667  0.9667  0.5742  0.5742  0.6657  0.6657  0.1884  0.4789  0.4789
  0.5434  0.5434  0.2493  0.3095  0.3934  0.3934  0.3552  0.3552  0.4216  0.4216
  0.4471  0.4471  0.3486  0.3654  0.4203  0.4203

  free energy =  -0.143465608221E+04  energy without entropy=  -0.143460137513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1038
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3905: real time    3.3926
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5645: real time    3.5892

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5475835E-03  (-0.6573164E-03)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7349094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2104  2.2104  1.8071  1.8071  1.4254  1.4254  1.1647  1.1647  0.9749  0.9749
  0.9682  0.9682  0.9809  0.6615  0.6615  0.6676  0.6676  0.1636  0.6078  0.4913
  0.4913  0.3945  0.3945  0.2476  0.5416  0.4439  0.4439  0.3146  0.3756  0.3756
  0.3976  0.3976  0.4426  0.3451  0.3723  0.3723  0.4046

  free energy =  -0.143465662980E+04  energy without entropy=  -0.143460208096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1921(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3307: real time    2.3311
       DOS:  cpu time    0.0019: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    2.4017: real time    2.4229

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4968406E-04  (-0.7188270E-04)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7349094 magnetization 

  free energy =  -0.143465667948E+04  energy without entropy=  -0.143460219735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.00370-16999.00223-17298.48998   -33.16831  -555.68910  -162.35923
  Hartree  2560.06147  2712.98735  2520.40173   -65.53507  -457.98385  -183.64308
  E(xc)   -3991.62939 -3992.12484 -3993.04088    -1.59049    -0.36462     1.48848
  Local    2280.29026  1993.60358  2484.81426   114.35307  1010.69419   346.67457
  n-local -2687.69571 -2687.69571 -2687.69571     0.00000     0.00000     0.00000
  augment  1409.93434  1409.93434  1409.93434     0.00000     0.00000     0.00000
  Kinetic 10508.17684 10509.21662 10513.88960    -3.99198    -1.98307     0.92697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.49737   -28.71237   -25.81812    10.06721    -5.32644     3.08772
  in kB     -19.53299   -20.39607   -18.34011     7.15133    -3.78368     2.19339
  external pressure =      -19.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.67 kB
  Total+kin.    -4.789       0.289       2.496       5.856      -0.314      -1.989


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.65667948 eV

  energy  without entropy=    -1434.60219735  energy(sigma->0) =    -1434.63851877
 
 d Force = 0.3282325E+00[ 0.178E+00, 0.479E+00]  d Energy = 0.3280033E+00 0.229E-03
 d Force = 0.1875307E+02[ 0.161E+02, 0.214E+02]  d Ewald  = 0.1875436E+02-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.656679  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.257992 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5313: real time    0.5850
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4616.86       4591.41

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5667: real time   15.7802


--------------------------------------- Iteration   1922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0575
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8455: real time    3.8459
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9722: real time    3.9938

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2961254E+00  (-0.6575380E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7255926 magnetization 

  free energy =  -0.143495275523E+04  energy without entropy=  -0.143490765274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0628
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6407: real time    3.6410
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.7979

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1180039E-01  (-0.1252201E-01)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7215415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.1967  2.1967  1.8089  1.8089  1.4465  1.4465  1.1262  1.1262  1.0932  1.0932
  1.0960  0.8914  0.8914  0.8933  0.8933  0.6551  0.6551  0.5143  0.5143  0.1517
  0.5284  0.5284  0.5811  0.2499  0.3932  0.3932  0.4937  0.4937  0.4116  0.4116
  0.3111  0.3111  0.3598  0.3598  0.4121  0.4121  0.4315  0.3540  0.3814

  free energy =  -0.143496455563E+04  energy without entropy=  -0.143491921649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3910: real time    3.3913
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5277: real time    3.5462

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5068628E-03  (-0.6231276E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7223907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.2713  2.0967  1.8199  1.8199  1.4494  1.1541  1.1541  1.1272  1.0836  1.0836
  0.8901  0.8901  0.7962  0.5502  0.5502  0.6382  0.6382  0.5429  0.5429  0.4852
  0.4852  0.2025  0.2408  0.4414  0.4117  0.4117  0.4253  0.4253  0.3515  0.3515
  0.3266  0.3846  0.3846  0.3529  0.3675

  free energy =  -0.143496506249E+04  energy without entropy=  -0.143491991215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1922(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0633
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3596: real time    2.3599
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4315: real time    2.4511

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3831487E-04  (-0.6959916E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7223907 magnetization 

  free energy =  -0.143496510080E+04  energy without entropy=  -0.143491981758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.47626-17002.76842-17304.35230   -37.03175  -558.33590  -165.19630
  Hartree  2557.17420  2707.42082  2511.95733   -69.88096  -457.58875  -186.83332
  E(xc)   -3991.40690 -3992.00522 -3992.75873    -1.79903    -0.22509     1.59209
  Local    2289.20635  2002.40680  2498.19566   122.65417  1012.46155   353.26208
  n-local -2686.46276 -2686.46276 -2686.46276     0.00000     0.00000     0.00000
  augment  1409.98600  1409.98600  1409.98600     0.00000     0.00000     0.00000
  Kinetic 10507.14671 10507.80843 10512.31684    -4.09267    -2.02388    -0.08600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.46414   -29.24583   -26.74942     9.84976    -5.71206     2.73855
  in kB     -20.21974   -20.77502   -19.00167     6.99686    -4.05761     1.94535
  external pressure =      -20.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.25 kB
  Total+kin.    -5.390      -0.218       1.863       5.663      -0.378      -2.402


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.96510080 eV

  energy  without entropy=    -1434.91981758  energy(sigma->0) =    -1434.95000639
 
 d Force = 0.3089218E+00[ 0.157E+00, 0.460E+00]  d Energy = 0.3084213E+00 0.500E-03
 d Force = 0.1709995E+02[ 0.144E+02, 0.198E+02]  d Ewald  = 0.1710112E+02-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.965101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.566413 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5199: real time    0.5968
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36839.53 KBytes
  max/ min on nodes  :       4616.86       4588.17

    ORTHCH:  cpu time    0.2550: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6218: real time   15.8582


--------------------------------------- Iteration   1923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0563
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7618: real time    3.7622
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0640: real time    0.0641
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8925: real time    3.9130

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2716057E+00  (-0.6554680E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7148659 magnetization 

  free energy =  -0.143523666820E+04  energy without entropy=  -0.143520321885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0607
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5608: real time    3.5612
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6983: real time    3.7171

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1229324E-01  (-0.1295336E-01)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7117170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.2522  2.0769  1.9036  1.9036  1.5779  1.2562  1.2562  1.0797  1.0797  0.9715
  0.9715  0.8812  0.8812  0.7662  0.7662  0.6366  0.6366  0.5258  0.5258  0.1993
  0.4622  0.4622  0.5146  0.2531  0.4571  0.4571  0.3533  0.3533  0.3183  0.4104
  0.4104  0.3904  0.3904  0.3893  0.3893  0.3421  0.3766

  free energy =  -0.143524896144E+04  energy without entropy=  -0.143521555828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0632
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3314: real time    3.3319
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0635: real time    0.0637
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4737: real time    3.4946

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4708188E-03  (-0.6483959E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7113553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.2745  2.0663  1.8462  1.8462  1.6686  1.2513  1.2513  1.1389  1.1389  0.8910
  0.8910  0.9554  0.9554  0.7811  0.7811  0.6935  0.6935  0.5467  0.5467  0.4400
  0.4400  0.5384  0.5384  0.1980  0.2496  0.3320  0.3320  0.3137  0.4530  0.4289
  0.4289  0.3486  0.3771  0.3771  0.4078  0.4078  0.3862  0.3862

  free energy =  -0.143524943226E+04  energy without entropy=  -0.143521619389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1923(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0752
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3794: real time    2.3797
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4419: real time    2.4830

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4614041E-04  (-0.7688397E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7113553 magnetization 

  free energy =  -0.143524947840E+04  energy without entropy=  -0.143521626252E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5671: real time    0.5672
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.02660-17007.90084-17308.03724   -40.76746  -560.37825  -167.54472
  Hartree  2554.93653  2701.49243  2505.53490   -73.86813  -456.96575  -189.62203
  E(xc)   -3991.19286 -3991.87178 -3992.48507    -1.99499    -0.08121     1.69569
  Local    2296.76598  2013.11750  2507.55456   130.33745  1013.55785   358.84205
  n-local -2685.26568 -2685.26568 -2685.26568     0.00000     0.00000     0.00000
  augment  1410.04344  1410.04344  1410.04344     0.00000     0.00000     0.00000
  Kinetic 10506.10408 10506.44026 10510.84703    -4.10390    -2.10868    -1.03842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.26658   -29.57614   -27.43954     9.60298    -5.97603     2.33257
  in kB     -20.78976   -21.00965   -19.49190     6.82155    -4.24512     1.65696
  external pressure =      -20.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.69 kB
  Total+kin.    -5.854      -0.575       1.374       5.476      -0.388      -2.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24947840 eV

  energy  without entropy=    -1435.21626252  energy(sigma->0) =    -1435.23840644
 
 d Force = 0.2847295E+00[ 0.132E+00, 0.438E+00]  d Energy = 0.2843776E+00 0.352E-03
 d Force = 0.1536684E+02[ 0.127E+02, 0.180E+02]  d Ewald  = 0.1536788E+02-0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.249478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.850791 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5218: real time    0.6122
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36834.47 KBytes
  max/ min on nodes  :       4618.83       4592.67

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4413: real time   15.7480


--------------------------------------- Iteration   1924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0569
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8100: real time    3.8103
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9379: real time    3.9562

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2447301E+00  (-0.7310493E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7056523 magnetization 

  free energy =  -0.143549416237E+04  energy without entropy=  -0.143547513161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6068: real time    3.6072
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7352: real time    3.7604

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1187325E-01  (-0.1255488E-01)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7046859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.2979  2.0718  1.8775  1.8775  1.6214  1.3597  1.1208  1.1208  1.1443  0.6532
  0.6532  0.7833  0.7833  0.7768  0.7768  0.8016  0.4912  0.4912  0.1872  0.6189
  0.2676  0.2676  0.5410  0.4424  0.4424  0.4641  0.4641  0.4710  0.3510  0.3510
  0.3939  0.3939  0.3683  0.3683  0.3851

  free energy =  -0.143550603562E+04  energy without entropy=  -0.143548690832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3999: real time    3.4002
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5369: real time    3.5551

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4863713E-03  (-0.6279978E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7041932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.2955  2.0207  1.9064  1.9064  1.5690  1.3405  1.1234  1.1234  1.1767  0.9577
  0.6527  0.6527  0.7976  0.7976  0.7365  0.7365  0.6333  0.6333  0.4542  0.4542
  0.1899  0.2242  0.4845  0.4845  0.4643  0.4643  0.3047  0.3569  0.3569  0.4605
  0.4605  0.3933  0.3933  0.3658  0.3747  0.3810

  free energy =  -0.143550652199E+04  energy without entropy=  -0.143548738611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1924(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4125: real time    2.4128
       DOS:  cpu time    0.0019: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    2.4830: real time    2.5220

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4408708E-04  (-0.7234910E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7041932 magnetization 

  free energy =  -0.143550656607E+04  energy without entropy=  -0.143548751265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.63449-17014.21469-17309.70465   -44.43106  -561.88852  -169.44313
  Hartree  2553.30415  2695.39930  2500.23395   -77.69827  -456.23223  -191.78758
  E(xc)   -3990.97979 -3991.72550 -3992.22071    -2.17511     0.06501     1.79636
  Local    2302.94417  2025.22747  2513.87064   137.67404  1014.16368   363.18442
  n-local -2684.11972 -2684.11972 -2684.11972     0.00000     0.00000     0.00000
  augment  1410.12340  1410.12340  1410.12340     0.00000     0.00000     0.00000
  Kinetic 10505.03770 10505.12563 10509.55095    -4.02432    -2.22434    -1.88535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.95606   -29.81558   -27.89763     9.34529    -6.11640     1.86472
  in kB     -21.27953   -21.17974   -19.81731     6.63850    -4.34484     1.32462
  external pressure =      -20.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.02 kB
  Total+kin.    -6.220      -0.862       1.022       5.309      -0.344      -3.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.50656607 eV

  energy  without entropy=    -1435.48751265  energy(sigma->0) =    -1435.50021493
 
 d Force = 0.2573462E+00[ 0.105E+00, 0.410E+00]  d Energy = 0.2570877E+00 0.259E-03
 d Force = 0.1358850E+02[ 0.109E+02, 0.163E+02]  d Ewald  = 0.1358943E+02-0.926E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.506566  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.107879 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5299: real time    0.5848
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4617.56       4594.08

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6272: real time   15.8616


--------------------------------------- Iteration   1925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0266
     EDDAV:  cpu time    3.8103: real time    3.8106
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9375: real time    3.9665

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2147190E+00  (-0.9429176E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6988142 magnetization 

  free energy =  -0.143572124095E+04  energy without entropy=  -0.143571738055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1005: real time    0.1353
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6452: real time    3.6455
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8390: real time    3.8731

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1315373E-01  (-0.1388335E-01)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6958057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2954  2.0542  1.8920  1.8920  1.5604  1.4123  1.2311  1.2311  1.1693  0.9902
  0.9902  0.6826  0.6826  0.8438  0.8438  0.7264  0.7264  0.7083  0.4999  0.4999
  0.1954  0.6058  0.2241  0.4753  0.4753  0.2954  0.4543  0.4543  0.4104  0.4104
  0.3658  0.3658  0.4253  0.4253  0.3353  0.3785  0.3785  0.3873

  free energy =  -0.143573439468E+04  energy without entropy=  -0.143573088251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0804
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4467: real time    3.4471
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5761: real time    3.6217

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5002495E-03  (-0.6950698E-03)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6961691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.2964  2.0923  1.8805  1.8805  1.6443  1.2861  1.2861  1.3588  1.1636  1.0747
  1.0747  0.8517  0.8517  0.6659  0.6659  0.7435  0.7435  0.6771  0.4462  0.4462
  0.5325  0.5325  0.5811  0.5077  0.5077  0.2216  0.2260  0.4560  0.4560  0.2975
  0.4223  0.4223  0.3598  0.3598  0.3761  0.3761  0.3358  0.3941  0.3881

  free energy =  -0.143573489493E+04  energy without entropy=  -0.143573108243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1925(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0666
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4417: real time    2.4419
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5136: real time    2.5360

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2344008E-04  (-0.8379055E-04)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6961691 magnetization 

  free energy =  -0.143573491837E+04  energy without entropy=  -0.143573130558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5653: real time    0.5657
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0421: real time    0.0423
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.30719-17021.51660-17309.53301   -48.09451  -562.93223  -170.93648
  Hartree  2552.18061  2689.40229  2496.41459   -81.51839  -455.41625  -193.48901
  E(xc)   -3990.79143 -3991.58102 -3991.99073    -2.33711     0.20994     1.89439
  Local    2307.82261  2038.26112  2516.91517   144.91076  1014.33815   366.51768
  n-local -2682.97295 -2682.97295 -2682.97295     0.00000     0.00000     0.00000
  augment  1410.17371  1410.17371  1410.17371     0.00000     0.00000     0.00000
  Kinetic 10503.94344 10503.75615 10508.45553    -3.87351    -2.37497    -2.62482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.58267   -30.10878   -28.16917     9.08724    -6.17536     1.36176
  in kB     -21.72465   -21.38802   -20.01020     6.45520    -4.38672     0.96733
  external pressure =      -21.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.31 kB
  Total+kin.    -6.527      -1.175       0.776       5.168      -0.277      -3.671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73491837 eV

  energy  without entropy=    -1435.73130558  energy(sigma->0) =    -1435.73371410
 
 d Force = 0.2285336E+00[ 0.753E-01, 0.382E+00]  d Energy = 0.2283523E+00 0.181E-03
 d Force = 0.1180186E+02[ 0.916E+01, 0.144E+02]  d Ewald  = 0.1180270E+02-0.836E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.734918  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.336231 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5385: real time    0.5944
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36840.38 KBytes
  max/ min on nodes  :       4614.75       4594.08

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.8130: real time   16.0707


--------------------------------------- Iteration   1926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0606
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8110: real time    3.8113
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9390: real time    3.9626

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1874682E+00  (-0.7014193E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6896509 magnetization 

  free energy =  -0.143592236314E+04  energy without entropy=  -0.143593423629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0632
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6463: real time    3.6469
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8036

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1144287E-01  (-0.1218352E-01)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6860077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.0941  2.0941  1.7974  1.6160  1.6160  1.5530  1.3634  1.1453  1.1453  1.0951
  0.6790  0.6790  0.7953  0.7953  0.6658  0.6658  0.5009  0.5009  0.6561  0.6561
  0.2372  0.2372  0.5261  0.5116  0.5116  0.4313  0.4313  0.3583  0.3583  0.2993
  0.4332  0.4332  0.3806  0.3806  0.3513  0.3586

  free energy =  -0.143593380601E+04  energy without entropy=  -0.143594563248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0632
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4302: real time    3.4305
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5675: real time    3.5872

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4519781E-03  (-0.6577073E-03)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6867121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.0823  2.0823  1.7511  1.6186  1.6186  1.5093  1.5093  1.1407  1.1407  1.1362
  0.9486  0.9486  0.6056  0.6056  0.6922  0.6922  0.6701  0.6701  0.7156  0.5133
  0.5133  0.5597  0.5597  0.3569  0.3569  0.2497  0.2497  0.3897  0.3897  0.3279
  0.3279  0.4601  0.4203  0.4203  0.3689  0.3689  0.3706

  free energy =  -0.143593425799E+04  energy without entropy=  -0.143594598817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1926(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0619
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4679: real time    2.4681
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5381: real time    2.5578

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3492418E-04  (-0.9511674E-04)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6867121 magnetization 

  free energy =  -0.143593429292E+04  energy without entropy=  -0.143594598833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.07412-17029.61110-17307.71297   -51.84203  -563.56722  -172.07212
  Hartree  2551.75697  2682.41159  2493.82751   -85.16167  -454.57311  -194.71567
  E(xc)   -3990.63817 -3991.45568 -3991.81132    -2.48428     0.35335     1.98446
  Local    2311.14607  2053.05963  2517.04086   151.97892  1014.21818   368.84582
  n-local -2681.87521 -2681.87521 -2681.87521     0.00000     0.00000     0.00000
  augment  1410.12899  1410.12899  1410.12899     0.00000     0.00000     0.00000
  Kinetic 10502.82832 10502.36205 10507.59598    -3.65948    -2.58959    -3.24351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.35863   -30.61120   -28.43764     8.83145    -6.15839     0.79898
  in kB     -22.27586   -21.74492   -20.20091     6.27349    -4.37466     0.56756
  external pressure =      -21.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.68 kB
  Total+kin.    -6.930      -1.625       0.508       5.054      -0.190      -4.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93429292 eV

  energy  without entropy=    -1435.94598833  energy(sigma->0) =    -1435.93819139
 
 d Force = 0.1994567E+00[ 0.467E-01, 0.352E+00]  d Energy = 0.1993745E+00 0.821E-04
 d Force = 0.1004062E+02[ 0.742E+01, 0.127E+02]  d Ewald  = 0.1004134E+02-0.727E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.934293  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.535605 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5356: real time    0.6387
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36845.02 KBytes
  max/ min on nodes  :       4614.61       4591.41

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7682: real time   16.0322


--------------------------------------- Iteration   1927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0964
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7524: real time    3.7528
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8775: real time    3.9382

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1613529E+00  (-0.5095846E-02)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6785043 magnetization 

  free energy =  -0.143609561092E+04  energy without entropy=  -0.143612186985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6357: real time    3.6360
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7732: real time    3.7924

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9824817E-02  (-0.1066645E-01)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6769708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.0256  2.0256  1.6683  1.6683  1.7202  1.7202  1.5998  1.3281  1.3281  1.0985
  1.0985  0.8910  0.6567  0.6567  0.7636  0.7636  0.7566  0.6516  0.6516  0.5904
  0.5904  0.5062  0.5062  0.4076  0.4076  0.2512  0.2512  0.4509  0.4509  0.3783
  0.3783  0.3395  0.3395  0.3261  0.4262  0.3924  0.3924  0.3903  0.3692

  free energy =  -0.143610543574E+04  energy without entropy=  -0.143613131055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0596
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4444: real time    3.4447
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5739: real time    3.5994

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3257415E-03  (-0.6037341E-03)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6782379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.0978  1.9252  1.9252  1.8145  1.6095  1.6095  1.4794  1.1599  1.0186  1.0186
  0.8508  0.8508  0.6498  0.6498  0.7486  0.6351  0.6351  0.5523  0.5523  0.4236
  0.4236  0.2488  0.2488  0.5332  0.5332  0.3150  0.3284  0.3761  0.3761  0.4113
  0.4113  0.3740  0.3994  0.3994  0.4725

  free energy =  -0.143610576148E+04  energy without entropy=  -0.143613196760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1927(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3330: real time    2.3333
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4041: real time    2.4224

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1135792E-04  (-0.6995252E-04)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6782379 magnetization 

  free energy =  -0.143610577283E+04  energy without entropy=  -0.143613174612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.98287-17038.30759-17304.44371   -55.76776  -563.84184  -172.89633
  Hartree  2551.78091  2675.83550  2491.44758   -89.04040  -453.37796  -195.36357
  E(xc)   -3990.49827 -3991.32609 -3991.65811    -2.61247     0.49225     2.06920
  Local    2313.28745  2068.04890  2515.55429   159.40985  1013.46398   370.15819
  n-local -2680.88873 -2680.88873 -2680.88873     0.00000     0.00000     0.00000
  augment  1410.06251  1410.06251  1410.06251     0.00000     0.00000     0.00000
  Kinetic 10501.74317 10500.96136 10507.05152    -3.39619    -2.82643    -3.75311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.12732   -31.24561   -28.50613     8.59304    -6.09000     0.21439
  in kB     -22.82190   -22.19558   -20.24956     6.10413    -4.32608     0.15229
  external pressure =      -21.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.04 kB
  Total+kin.    -7.319      -2.153       0.360       4.975      -0.101      -4.508


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.10577283 eV

  energy  without entropy=    -1436.13174612  energy(sigma->0) =    -1436.11443060
 
 d Force = 0.1718716E+00[ 0.199E-01, 0.324E+00]  d Energy = 0.1714799E+00 0.392E-03
 d Force = 0.8335599E+01[ 0.575E+01, 0.109E+02]  d Ewald  = 0.8336221E+01-0.622E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.105773  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.707085 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5273: real time    0.6125
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36839.95 KBytes
  max/ min on nodes  :       4618.41       4588.88

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5890: real time   15.8550


--------------------------------------- Iteration   1928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1131
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7941: real time    3.7944
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9201: real time    3.9971

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1359189E+00  (-0.4756756E-02)
 number of electron     895.9999218 magnetization 
 augmentation part      199.6741830 magnetization 

  free energy =  -0.143624168038E+04  energy without entropy=  -0.143627872261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0606
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6656: real time    3.6659
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8219

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1005233E-01  (-0.1091681E-01)
 number of electron     895.9999218 magnetization 
 augmentation part      199.6753439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.1684  2.0108  2.0108  1.8234  1.6772  1.6772  1.3432  1.3432  1.0270  1.0270
  0.8360  0.8360  0.8185  0.8185  0.7584  0.6061  0.6061  0.6461  0.6461  0.5611
  0.5611  0.4343  0.4343  0.4799  0.4799  0.2429  0.2779  0.2779  0.4948  0.4023
  0.4023  0.3472  0.3472  0.4209  0.3992  0.3743  0.3743

  free energy =  -0.143625173271E+04  energy without entropy=  -0.143628911221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0583
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5095: real time    3.5099
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6379: real time    3.6633

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3817446E-03  (-0.6741376E-03)
 number of electron     895.9999218 magnetization 
 augmentation part      199.6736487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.3478  2.0350  2.0350  1.8475  1.6735  1.6735  1.3146  1.2187  1.1323  1.1323
  0.8823  0.8823  0.8184  0.8184  0.6741  0.6741  0.6335  0.6335  0.5914  0.5914
  0.5913  0.5913  0.4483  0.4483  0.2442  0.2442  0.4976  0.4976  0.2841  0.3445
  0.3445  0.3815  0.3815  0.4227  0.4227  0.4207  0.3670  0.3670

  free energy =  -0.143625211445E+04  energy without entropy=  -0.143628957378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1928(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0603
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4285: real time    2.4287
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4901: real time    2.5162

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2534604E-04  (-0.7932897E-04)
 number of electron     895.9999218 magnetization 
 augmentation part      199.6736487 magnetization 

  free energy =  -0.143625213980E+04  energy without entropy=  -0.143628959281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5637: real time    0.5639
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.09768-17047.41981-17299.93374   -59.96952  -563.79384  -173.44981
  Hartree  2552.37235  2669.39759  2490.48516   -92.93417  -452.29288  -195.35817
  E(xc)   -3990.35777 -3991.17927 -3991.51542    -2.72309     0.62357     2.14589
  Local    2314.26889  2083.43224  2511.53128   167.07489  1012.63658   370.41241
  n-local -2680.02771 -2680.02771 -2680.02771     0.00000     0.00000     0.00000
  augment  1410.02202  1410.02202  1410.02202     0.00000     0.00000     0.00000
  Kinetic 10500.72645 10499.53466 10506.78158    -3.12926    -3.10992    -4.14111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.72493   -31.87176   -28.28831     8.31885    -5.93649    -0.39080
  in kB     -23.24642   -22.64037   -20.09483     5.90937    -4.21703    -0.27761
  external pressure =      -21.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.28 kB
  Total+kin.    -7.582      -2.658       0.395       4.889       0.016      -4.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.25213980 eV

  energy  without entropy=    -1436.28959281  energy(sigma->0) =    -1436.26462414
 
 d Force = 0.1471201E+00[-0.370E-02, 0.298E+00]  d Energy = 0.1463670E+00 0.753E-03
 d Force = 0.6716447E+01[ 0.416E+01, 0.927E+01]  d Ewald  = 0.6716986E+01-0.539E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.252140  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.853452 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5301: real time    0.5837
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36835.88 KBytes
  max/ min on nodes  :       4617.14       4586.34

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.8070: real time   16.0661


--------------------------------------- Iteration   1929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0588
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7704: real time    3.7708
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8974: real time    3.9196

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1159684E+00  (-0.4576317E-02)
 number of electron     895.9999208 magnetization 
 augmentation part      199.6714294 magnetization 

  free energy =  -0.143636808288E+04  energy without entropy=  -0.143641360855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0626
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6353: real time    3.6356
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.7929

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9238383E-02  (-0.9954563E-02)
 number of electron     895.9999208 magnetization 
 augmentation part      199.6707594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.1045  1.9554  1.8640  1.8640  1.5587  1.5587  1.4869  1.1832  0.9672  0.9672
  0.8849  0.8849  0.8752  0.7716  0.6998  0.6998  0.5902  0.5902  0.4019  0.4019
  0.5294  0.5294  0.5616  0.2341  0.2753  0.2753  0.4409  0.4409  0.3428  0.3428
  0.3663  0.3663  0.3704  0.4260  0.4260

  free energy =  -0.143637732126E+04  energy without entropy=  -0.143642270967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0609
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3716: real time    3.3718
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5075: real time    3.5261

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3913945E-03  (-0.5474032E-03)
 number of electron     895.9999208 magnetization 
 augmentation part      199.6704140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.0777  2.0777  1.9423  1.7468  1.7468  1.5477  1.5477  1.2353  0.9235  0.9235
  0.9460  0.9460  0.8222  0.8222  0.6825  0.6825  0.7301  0.5874  0.5874  0.4127
  0.4127  0.5321  0.5321  0.4244  0.4244  0.2596  0.2596  0.2749  0.4025  0.4025
  0.3452  0.3452  0.4249  0.4249  0.3541  0.3724

  free energy =  -0.143637771265E+04  energy without entropy=  -0.143642307634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1929(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2392: real time    2.2395
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3101: real time    2.3281

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3702949E-04  (-0.6467781E-04)
 number of electron     895.9999208 magnetization 
 augmentation part      199.6704140 magnetization 

  free energy =  -0.143637774968E+04  energy without entropy=  -0.143642307507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.49266-17056.77024-17294.39529   -64.54367  -563.45225  -173.77060
  Hartree  2553.51496  2663.46613  2490.60386   -97.04186  -451.31449  -195.23408
  E(xc)   -3990.22489 -3991.02327 -3991.39268    -2.81370     0.74532     2.20903
  Local    2314.26337  2098.69990  2505.58659   175.30861  1011.70745   370.22681
  n-local -2679.27217 -2679.27217 -2679.27217     0.00000     0.00000     0.00000
  augment  1409.99779  1409.99779  1409.99779     0.00000     0.00000     0.00000
  Kinetic 10499.77590 10498.01058 10506.75489    -2.87625    -3.42338    -4.40138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.06918   -32.52275   -27.74849     8.03312    -5.73735    -0.97022
  in kB     -23.49096   -23.10281   -19.71137     5.70639    -4.07557    -0.68921
  external pressure =      -22.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.39 kB
  Total+kin.    -7.663      -3.163       0.642       4.810       0.134      -5.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.37774968 eV

  energy  without entropy=    -1436.42307507  energy(sigma->0) =    -1436.39285814
 
 d Force = 0.1264245E+00[-0.230E-01, 0.276E+00]  d Energy = 0.1256099E+00 0.815E-03
 d Force = 0.5206804E+01[ 0.269E+01, 0.773E+01]  d Ewald  = 0.5207242E+01-0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.377750  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.979062 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5211: real time    0.6034
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36842.34 KBytes
  max/ min on nodes  :       4620.80       4588.73

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4157: real time   15.6436


--------------------------------------- Iteration   1930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7867: real time    3.7871
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9129: real time    3.9367

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1007523E+00  (-0.4843005E-02)
 number of electron     895.9999426 magnetization 
 augmentation part      199.6695283 magnetization 

  free energy =  -0.143647846493E+04  energy without entropy=  -0.143652767062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0617
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6515: real time    3.6519
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8086

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9735514E-02  (-0.1031289E-01)
 number of electron     895.9999426 magnetization 
 augmentation part      199.6677529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.2884  1.9762  1.9762  1.9149  1.6914  1.6914  1.3256  1.3256  1.0700  0.9622
  0.9622  0.8582  0.8582  0.7750  0.7750  0.6627  0.6627  0.6474  0.6474  0.5818
  0.5818  0.4370  0.4370  0.4448  0.4448  0.2468  0.2468  0.4440  0.4440  0.4618
  0.2845  0.3391  0.3391  0.3146  0.4177  0.3395  0.3682  0.3682

  free energy =  -0.143648820045E+04  energy without entropy=  -0.143653753146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0597
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3613: real time    3.3616
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4989: real time    3.5163

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3654633E-03  (-0.5408419E-03)
 number of electron     895.9999426 magnetization 
 augmentation part      199.6681155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2032  1.9953  1.9953  1.9133  1.7102  1.7102  1.3288  1.3288  1.0981  1.0017
  1.0017  0.8403  0.8403  0.9168  0.6156  0.6156  0.6735  0.6735  0.7139  0.6448
  0.6448  0.4066  0.4066  0.4873  0.4873  0.2319  0.4224  0.4224  0.2690  0.2852
  0.2852  0.3922  0.3922  0.4477  0.3607  0.3607  0.4186  0.3346  0.3594

  free energy =  -0.143648856591E+04  energy without entropy=  -0.143653816981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1930(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2156: real time    2.2158
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2840: real time    2.3049

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3175247E-04  (-0.5985390E-04)
 number of electron     895.9999426 magnetization 
 augmentation part      199.6681155 magnetization 

  free energy =  -0.143648859766E+04  energy without entropy=  -0.143653798808E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5573: real time    0.5574
    STRESS:  cpu time    0.2074: real time    0.2074
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.25076-17066.19097-17288.04222   -69.58169  -562.83854  -173.89151
  Hartree  2554.64515  2657.91219  2491.12794  -101.28881  -450.10239  -194.60012
  E(xc)   -3990.10430 -3990.87069 -3991.29077    -2.88237     0.85311     2.26060
  Local    2313.67166  2113.60457  2498.39476   184.15693  1010.30311   369.24690
  n-local -2678.61161 -2678.61161 -2678.61161     0.00000     0.00000     0.00000
  augment  1409.95417  1409.95417  1409.95417     0.00000     0.00000     0.00000
  Kinetic 10498.91272 10496.48021 10506.95081    -2.65244    -3.73731    -4.55704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.41445   -33.35361   -27.14838     7.75162    -5.52202    -1.54117
  in kB     -23.73623   -23.69301   -19.28508     5.50642    -3.92261    -1.09478
  external pressure =      -22.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.54 kB
  Total+kin.    -7.743      -3.779       0.916       4.744       0.235      -5.569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.48859766 eV

  energy  without entropy=    -1436.53798808  energy(sigma->0) =    -1436.50506113
 
 d Force = 0.1115101E+00[-0.356E-01, 0.259E+00]  d Energy = 0.1108480E+00 0.662E-03
 d Force = 0.3825755E+01[ 0.135E+01, 0.631E+01]  d Ewald  = 0.3826109E+01-0.354E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1551


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.488598  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.089910 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5194: real time    0.5776
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4624.59       4591.12

    ORTHCH:  cpu time    0.2526: real time    0.2527
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4123: real time   15.6736


--------------------------------------- Iteration   1931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0580
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7565: real time    3.7568
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8832: real time    3.9064

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9153148E-01  (-0.5601178E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6662812 magnetization 

  free energy =  -0.143658009739E+04  energy without entropy=  -0.143662949123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0769
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6566: real time    3.6571
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0104
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8319

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1064443E-01  (-0.1126347E-01)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6660086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.4858  1.9754  1.9754  1.6491  1.6491  1.4466  1.4466  1.1094  0.9814  0.9814
  0.9428  0.9428  0.7786  0.7786  0.6393  0.6393  0.7140  0.4503  0.4503  0.5001
  0.5001  0.2100  0.4258  0.4258  0.2574  0.3888  0.3888  0.3031  0.3205  0.3205
  0.4756  0.4756  0.4100  0.4100  0.4224  0.3582

  free energy =  -0.143659074182E+04  energy without entropy=  -0.143664062807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4151: real time    3.4155
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5535: real time    3.5740

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3831652E-03  (-0.6219609E-03)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6665907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.4640  2.0989  1.8567  1.5838  1.5838  1.5004  1.5004  1.1039  0.9803  0.9803
  0.9881  0.9881  0.7807  0.7807  0.6451  0.6451  0.4713  0.4713  0.6405  0.5040
  0.5040  0.5732  0.2268  0.4196  0.4196  0.4782  0.3947  0.3947  0.2620  0.4133
  0.4133  0.4151  0.3127  0.3127  0.3428  0.3428  0.3448

  free energy =  -0.143659112499E+04  energy without entropy=  -0.143664081498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1931(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0597
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2721: real time    2.2724
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3430: real time    2.3612

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3753250E-04  (-0.6909791E-04)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6665907 magnetization 

  free energy =  -0.143659116252E+04  energy without entropy=  -0.143664090105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5618: real time    0.5658
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.45574-17075.52978-17281.08828   -75.16512  -561.96878  -173.83894
  Hartree  2556.16734  2652.64950  2492.29863  -105.98333  -448.87902  -193.66703
  E(xc)   -3989.98742 -3990.70949 -3991.19623    -2.93040     0.94362     2.30410
  Local    2312.25424  2128.17864  2490.00675   194.02859  1008.66097   367.77605
  n-local -2678.08842 -2678.08842 -2678.08842     0.00000     0.00000     0.00000
  augment  1409.91424  1409.91424  1409.91424     0.00000     0.00000     0.00000
  Kinetic 10498.19395 10494.92826 10507.33662    -2.46779    -4.03455    -4.63496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.63328   -34.28854   -26.44816     7.48193    -5.27777    -2.06079
  in kB     -23.89168   -24.35714   -18.78767     5.31485    -3.74910    -1.46390
  external pressure =      -22.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.65 kB
  Total+kin.    -7.735      -4.451       1.250       4.693       0.334      -5.831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.59116252 eV

  energy  without entropy=    -1436.64090105  energy(sigma->0) =    -1436.60774203
 
 d Force = 0.1033091E+00[-0.417E-01, 0.248E+00]  d Energy = 0.1025649E+00 0.744E-03
 d Force = 0.2589581E+01[ 0.149E+00, 0.503E+01]  d Ewald  = 0.2589872E+01-0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.591163  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.192475 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5356: real time    0.5884
    FEWALD:  cpu time    0.0077: real time    0.0087

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4626.14       4593.52

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5170: real time   15.7487


--------------------------------------- Iteration   1932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0581
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7315: real time    3.7319
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8582: real time    3.8803

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8979946E-01  (-0.6368900E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6653380 magnetization 

  free energy =  -0.143668092445E+04  energy without entropy=  -0.143672781534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6458: real time    3.6462
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0605
    MIXING:  cpu time    0.0083: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8062

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1154584E-01  (-0.1218513E-01)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6643966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.4007  2.0714  1.8449  1.5638  1.5638  1.5286  1.4999  1.2134  1.0312  1.0312
  0.9672  0.9672  0.7842  0.7842  0.7781  0.7781  0.6635  0.5914  0.5914  0.4776
  0.4776  0.5058  0.5058  0.2147  0.4192  0.4192  0.2762  0.2762  0.3158  0.3158
  0.3089  0.3752  0.3752  0.4810  0.4340  0.4340  0.4304  0.4029  0.3730

  free energy =  -0.143669247029E+04  energy without entropy=  -0.143673940971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0751
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3952: real time    3.3955
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5376: real time    3.5684

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4954540E-03  (-0.6583219E-03)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6652112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.4385  2.0369  1.7560  1.7560  1.4141  1.2118  1.2118  1.2315  0.9329  0.9329
  0.9549  0.7549  0.7549  0.6459  0.6459  0.6528  0.6246  0.6246  0.4862  0.4862
  0.4556  0.4556  0.3431  0.3431  0.4888  0.4888  0.2421  0.2421  0.3716  0.3716
  0.3302  0.3302  0.3856  0.3856  0.3587

  free energy =  -0.143669296574E+04  energy without entropy=  -0.143673961024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1932(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0647
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.4216: real time    2.4218
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4829: real time    2.5123

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4728546E-04  (-0.7736677E-04)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6652112 magnetization 

  free energy =  -0.143669301303E+04  energy without entropy=  -0.143673962985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5569: real time    0.5573
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.19049-17084.65038-17273.73966   -81.36375  -560.85368  -173.63642
  Hartree  2557.51097  2647.92112  2493.74170  -110.98614  -447.43275  -192.34888
  E(xc)   -3989.86739 -3990.53652 -3991.10123    -2.96368     1.01413     2.33166
  Local    2310.58784  2141.95610  2480.94456   204.85830  1006.49714   365.73457
  n-local -2677.70008 -2677.70008 -2677.70008     0.00000     0.00000     0.00000
  augment  1409.87309  1409.87309  1409.87309     0.00000     0.00000     0.00000
  Kinetic 10497.59754 10493.37932 10507.86154    -2.29579    -4.30624    -4.63445
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.82000   -35.38883   -25.75155     7.24893    -5.08140    -2.55352
  in kB     -24.02431   -25.13874   -18.29283     5.14934    -3.60962    -1.81391
  external pressure =      -22.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.79 kB
  Total+kin.    -7.707      -5.223       1.572       4.670       0.379      -6.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.69301303 eV

  energy  without entropy=    -1436.73962985  energy(sigma->0) =    -1436.70855197
 
 d Force = 0.1024342E+00[-0.399E-01, 0.245E+00]  d Energy = 0.1018505E+00 0.584E-03
 d Force = 0.1506705E+01[-0.895E+00, 0.391E+01]  d Ewald  = 0.1506925E+01-0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.693013  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.294326 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5280: real time    0.5857
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4629.09       4596.19

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6016: real time   15.8251


--------------------------------------- Iteration   1933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0604
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7406: real time    3.7409
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8676: real time    3.8916

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9852172E-01  (-0.4914695E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6631306 magnetization 

  free energy =  -0.143679148746E+04  energy without entropy=  -0.143683150572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6507: real time    3.6526
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8087

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9856374E-02  (-0.1048630E-01)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6632404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.3932  1.9769  1.8079  1.8079  1.3803  1.3803  1.2471  1.1989  1.0634  1.0634
  1.0270  0.8924  0.8924  0.6172  0.6172  0.5089  0.5089  0.6709  0.6709  0.5757
  0.5757  0.6062  0.4415  0.4415  0.2482  0.2482  0.4136  0.4136  0.3918  0.3918
  0.4617  0.3829  0.3829  0.3989  0.3356  0.3356  0.3379

  free energy =  -0.143680134383E+04  energy without entropy=  -0.143684141190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0590
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3708: real time    3.3711
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5067: real time    3.5244

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4240051E-03  (-0.5947776E-03)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6641348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.3854  1.9416  1.8209  1.8209  1.4419  1.4419  1.3677  1.0548  1.0548  0.9658
  0.9658  1.0343  1.0343  0.6744  0.6744  0.7760  0.5872  0.5872  0.4781  0.4781
  0.5923  0.5923  0.4546  0.4546  0.4938  0.4938  0.2444  0.2556  0.3951  0.3951
  0.4135  0.4135  0.3203  0.3203  0.3756  0.3756  0.4004  0.3370

  free energy =  -0.143680176784E+04  energy without entropy=  -0.143684203694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1933(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0612
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3303: real time    2.3306
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4013: real time    2.4191

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2828162E-04  (-0.7308223E-04)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6641348 magnetization 

  free energy =  -0.143680179612E+04  energy without entropy=  -0.143684197424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.53397-17093.43367-17266.19242   -88.23041  -559.49984  -173.30559
  Hartree  2559.21130  2643.60308  2495.98313  -116.38705  -446.05375  -190.92362
  E(xc)   -3989.74244 -3990.35400 -3991.00322    -2.98485     1.06246     2.34661
  Local    2308.32665  2155.06612  2470.96808   216.76758  1004.12697   363.49926
  n-local -2677.38335 -2677.38335 -2677.38335     0.00000     0.00000     0.00000
  augment  1409.83115  1409.83115  1409.83115     0.00000     0.00000     0.00000
  Kinetic 10497.05014 10491.81532 10508.43271    -2.12015    -4.53439    -4.59169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.87200   -36.48684   -24.99540     7.04513    -4.89854    -2.97503
  in kB     -24.06125   -25.91872   -17.75569     5.00457    -3.47972    -2.11334
  external pressure =      -22.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.88 kB
  Total+kin.    -7.587      -5.978       1.929       4.665       0.399      -6.225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.80179612 eV

  energy  without entropy=    -1436.84197424  energy(sigma->0) =    -1436.81518883
 
 d Force = 0.1093267E+00[-0.303E-01, 0.249E+00]  d Energy = 0.1087831E+00 0.544E-03
 d Force = 0.5796233E+00[-0.179E+01, 0.294E+01]  d Ewald  = 0.5797834E+00-0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.801796  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.403109 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5240: real time    0.5743
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4631.34       4595.06

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5038: real time   15.6956


--------------------------------------- Iteration   1934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0564
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7432: real time    3.7436
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8683: real time    3.8904

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1145890E+00  (-0.4584008E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6651947 magnetization 

  free energy =  -0.143691635681E+04  energy without entropy=  -0.143694662327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1235
    SETDIJ:  cpu time    0.0255: real time    0.0277
     EDDAV:  cpu time    3.6350: real time    3.6353
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8079: real time    3.8557

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8897924E-02  (-0.9679851E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6615232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.4552  2.0608  1.7339  1.7339  1.4803  1.4803  1.1452  1.0991  1.0269  1.0269
  0.9702  0.9702  0.7485  0.7485  0.7128  0.5116  0.5116  0.5958  0.5958  0.5702
  0.5039  0.5039  0.4048  0.4048  0.2680  0.2909  0.2909  0.4485  0.4485  0.3333
  0.3333  0.3698  0.3698  0.4253  0.4253

  free energy =  -0.143692525473E+04  energy without entropy=  -0.143695609287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0597
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4387: real time    3.4390
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5756: real time    3.5923

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3885667E-03  (-0.5725189E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6628600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.4538  2.0370  1.7541  1.7541  1.4656  1.4656  1.1362  1.1362  1.1658  1.0925
  0.9528  0.9528  0.7246  0.7246  0.5821  0.5821  0.6235  0.6235  0.6268  0.5042
  0.5042  0.5048  0.5048  0.2292  0.4359  0.4359  0.4897  0.2721  0.4239  0.4239
  0.3715  0.3715  0.3408  0.3408  0.3304  0.3675

  free energy =  -0.143692564330E+04  energy without entropy=  -0.143695618849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1934(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0584
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3864: real time    2.3867
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4488: real time    2.4726

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3260189E-05  (-0.7837385E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6628600 magnetization 

  free energy =  -0.143692564656E+04  energy without entropy=  -0.143695653502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5594: real time    0.5595
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.55901-17101.78070-17258.62793   -95.79910  -557.91079  -172.86836
  Hartree  2561.32626  2640.13845  2497.92942  -122.30331  -444.70386  -189.38561
  E(xc)   -3989.61575 -3990.16990 -3990.90950    -2.98628     1.09443     2.34951
  Local    2305.28915  2166.78209  2461.19414   229.97327  1001.53418   361.11496
  n-local -2677.11316 -2677.11316 -2677.11316     0.00000     0.00000     0.00000
  augment  1409.77399  1409.77399  1409.77399     0.00000     0.00000     0.00000
  Kinetic 10496.53404 10490.28185 10509.04062    -1.94017    -4.73202    -4.52898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.99595   -37.71886   -24.34389     6.94442    -4.71807    -3.31847
  in kB     -24.14930   -26.79390   -17.29289     4.93303    -3.35152    -2.35731
  external pressure =      -22.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.04 kB
  Total+kin.    -7.523      -6.813       2.209       4.726       0.408      -6.329


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92564656 eV

  energy  without entropy=    -1436.95653502  energy(sigma->0) =    -1436.93594271
 
 d Force = 0.1240879E+00[-0.124E-01, 0.261E+00]  d Energy = 0.1238504E+00 0.237E-03
 d Force =-0.1930404E+00[-0.252E+01, 0.214E+01]  d Ewald  =-0.1929153E+00-0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.925647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.526959 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5322: real time    0.5873
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4631.91       4592.81

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6393: real time   15.8680


--------------------------------------- Iteration   1935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0582
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7110: real time    3.7113
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8368: real time    3.8586

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1353419E+00  (-0.5672670E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6582342 magnetization 

  free energy =  -0.143706098516E+04  energy without entropy=  -0.143708016468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6249: real time    3.6252
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.7826

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9272521E-02  (-0.1001109E-01)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6571337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.4451  1.9130  1.7827  1.7827  1.4573  1.4573  1.4147  1.4147  1.1044  1.1044
  0.9674  0.9674  0.8343  0.8343  0.6447  0.6447  0.6654  0.6654  0.4889  0.4889
  0.2072  0.5903  0.5131  0.5131  0.5190  0.4255  0.4255  0.2722  0.4294  0.4294
  0.3323  0.3323  0.3947  0.3947  0.4192  0.4192  0.3874  0.3994

  free energy =  -0.143707025768E+04  energy without entropy=  -0.143708947707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3745: real time    3.3749
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5118: real time    3.5302

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3959434E-03  (-0.5467751E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6583460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.4477  2.0610  2.0610  1.6040  1.6040  1.4503  1.4503  1.3672  1.1135  1.1135
  0.9422  0.9422  0.9258  0.9258  0.6596  0.6596  0.5906  0.5906  0.4996  0.4996
  0.1835  0.5840  0.5071  0.5071  0.2751  0.5491  0.4233  0.4233  0.4117  0.4117
  0.3334  0.3334  0.4534  0.4534  0.3885  0.3885  0.3868  0.4252  0.4063

  free energy =  -0.143707065362E+04  energy without entropy=  -0.143708979592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1935(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0598
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2732: real time    2.2734
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3443: real time    2.3621

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3160826E-04  (-0.6187848E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6583460 magnetization 

  free energy =  -0.143707068523E+04  energy without entropy=  -0.143708981108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.33000-17109.60852-17251.20646  -104.08455  -556.08728  -172.35033
  Hartree  2563.20379  2637.00895  2500.41027  -128.68878  -442.89256  -187.63433
  E(xc)   -3989.49604 -3989.99886 -3990.82949    -2.97652     1.10971     2.34221
  Local    2302.19344  2177.55050  2450.91913   244.40442   998.17797   358.55015
  n-local -2676.80464 -2676.80464 -2676.80464     0.00000     0.00000     0.00000
  augment  1409.69020  1409.69020  1409.69020     0.00000     0.00000     0.00000
  Kinetic 10495.95855 10488.74378 10509.59014    -1.71265    -4.90404    -4.48160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.21619   -39.05006   -23.86233     6.94192    -4.59619    -3.57389
  in kB     -24.30575   -27.73953   -16.95080     4.93125    -3.26494    -2.53874
  external pressure =      -23.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.29 kB
  Total+kin.    -7.534      -7.707       2.366       4.847       0.370      -6.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.07068523 eV

  energy  without entropy=    -1437.08981108  energy(sigma->0) =    -1437.07706051
 
 d Force = 0.1455879E+00[ 0.115E-01, 0.280E+00]  d Energy = 0.1450387E+00 0.549E-03
 d Force =-0.8229239E+00[-0.312E+01, 0.148E+01]  d Ewald  =-0.8228671E+00-0.568E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.0956


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.070685  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.671998 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5341: real time    0.5856
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4633.73       4590.00

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3942: real time   15.5920


--------------------------------------- Iteration   1936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0593
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7597: real time    3.7601
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8846: real time    3.9086

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1598215E+00  (-0.7694044E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6519121 magnetization 

  free energy =  -0.143723047516E+04  energy without entropy=  -0.143723645129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6051: real time    3.6054
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7400: real time    3.7593

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1068057E-01  (-0.1146699E-01)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6537719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.4635  2.1256  2.1256  1.6915  1.5369  1.5369  1.2402  1.2402  1.0293  1.0293
  0.7734  0.7734  0.7936  0.7936  0.6440  0.6440  0.6653  0.4910  0.4910  0.2182
  0.5266  0.5266  0.4903  0.4903  0.4259  0.4259  0.4789  0.3026  0.3026  0.3739
  0.3739  0.4169  0.4169  0.3624  0.3624  0.3887

  free energy =  -0.143724115573E+04  energy without entropy=  -0.143724672247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0927
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5497: real time    3.5501
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6851: real time    3.7371

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3965730E-03  (-0.6954974E-03)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6526316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.4639  2.1119  2.1119  1.7803  1.6596  1.6596  1.2131  1.2131  1.0368  1.0368
  0.6862  0.6862  0.7569  0.7569  0.7969  0.7969  0.6530  0.4939  0.4939  0.2184
  0.5255  0.5255  0.5025  0.5025  0.4605  0.4605  0.4105  0.4105  0.2860  0.3172
  0.3473  0.3473  0.4024  0.4024  0.3762  0.3814  0.4281

  free energy =  -0.143724155231E+04  energy without entropy=  -0.143724745728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1936(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0605
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.4833: real time    2.4835
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5456: real time    2.5720

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.6564405E-05  (-0.8572887E-04)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6526316 magnetization 

  free energy =  -0.143724155887E+04  energy without entropy=  -0.143724737701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.90728-17116.85536-17244.06122  -113.07969  -554.02165  -171.78055
  Hartree  2564.57313  2634.70143  2502.52260  -135.40884  -440.88533  -186.00313
  E(xc)   -3989.34711 -3989.80663 -3990.72222    -2.95831     1.10619     2.32402
  Local    2299.37966  2186.77367  2441.20535   259.87750   994.30265   356.18956
  n-local -2676.46059 -2676.46059 -2676.46059     0.00000     0.00000     0.00000
  augment  1409.62176  1409.62176  1409.62176     0.00000     0.00000     0.00000
  Kinetic 10495.32540 10487.29785 10510.07252    -1.44273    -5.03048    -4.47251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.44651   -40.35935   -23.45327     6.98793    -4.52863    -3.74261
  in kB     -24.46936   -28.66960   -16.66023     4.96393    -3.21695    -2.65860
  external pressure =      -23.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.55 kB
  Total+kin.    -7.558      -8.576       2.474       4.992       0.293      -6.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.24155887 eV

  energy  without entropy=    -1437.24737701  energy(sigma->0) =    -1437.24349825
 
 d Force = 0.1717480E+00[ 0.397E-01, 0.304E+00]  d Energy = 0.1708736E+00 0.874E-03
 d Force =-0.1321627E+01[-0.359E+01, 0.948E+00]  d Ewald  =-0.1321639E+01 0.119E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.241559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.842871 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5218: real time    0.5758
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4635.70       4589.44

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7961: real time   16.0324


--------------------------------------- Iteration   1937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0597
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8126: real time    3.8129
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9380: real time    3.9613

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1901615E+00  (-0.6157762E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6476295 magnetization 

  free energy =  -0.143743171380E+04  energy without entropy=  -0.143742293888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6092: real time    3.6095
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7382: real time    3.7646

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8757210E-02  (-0.9418819E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6485363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.4641  2.1133  1.9839  1.9839  1.6630  1.6630  1.2551  1.2551  1.1248  1.1248
  0.8313  0.8313  0.7725  0.7725  0.6360  0.6360  0.7256  0.6162  0.6162  0.5114
  0.5114  0.2176  0.5417  0.5417  0.4418  0.4418  0.4744  0.4744  0.2883  0.3039
  0.3784  0.3784  0.3394  0.3394  0.3592  0.3592  0.4682  0.4062  0.4062

  free energy =  -0.143744047101E+04  energy without entropy=  -0.143743188083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0649
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4095: real time    3.4098
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5471: real time    3.5688

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3845365E-03  (-0.5098946E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6474580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.4201  2.2024  2.0078  2.0078  1.4546  1.4546  1.1468  1.1468  1.2089  0.9514
  0.8557  0.8557  0.7065  0.7065  0.6437  0.6437  0.6371  0.6371  0.4361  0.4361
  0.2146  0.4909  0.4909  0.2806  0.4151  0.4151  0.4924  0.3566  0.3566  0.3321
  0.3321  0.4269  0.4269  0.3858  0.4149

  free energy =  -0.143744085555E+04  energy without entropy=  -0.143743235743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1937(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0694
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.3130: real time    2.3133
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3896: real time    2.4089

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3208422E-04  (-0.6170893E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6474580 magnetization 

  free energy =  -0.143744088763E+04  energy without entropy=  -0.143743242090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5564: real time    0.5568
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0634: real time    0.0694
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.34454-17123.47737-17237.29772  -122.75745  -551.70069  -171.19469
  Hartree  2566.01764  2633.03823  2505.06729  -142.76971  -439.11385  -184.29391
  E(xc)   -3989.17145 -3989.59521 -3990.58564    -2.92763     1.08965     2.30075
  Local    2296.42569  2194.72179  2431.47339   276.71905   990.37629   353.88455
  n-local -2676.03143 -2676.03143 -2676.03143     0.00000     0.00000     0.00000
  augment  1409.58806  1409.58806  1409.58806     0.00000     0.00000     0.00000
  Kinetic 10494.59742 10485.90864 10510.37248    -1.11966    -5.15407    -4.52508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.55009   -41.47878   -23.04506     7.14459    -4.50267    -3.82838
  in kB     -24.54294   -29.46479   -16.37024     5.07522    -3.19851    -2.71952
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -4.74 kB
  Total+kin.    -7.502      -9.303       2.584       5.202       0.190      -6.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.44088763 eV

  energy  without entropy=    -1437.43242090  energy(sigma->0) =    -1437.43806539
 
 d Force = 0.2000358E+00[ 0.688E-01, 0.331E+00]  d Energy = 0.1993288E+00 0.707E-03
 d Force =-0.1704073E+01[-0.395E+01, 0.541E+00]  d Ewald  =-0.1704197E+01 0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.440888  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.042200 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5340: real time    0.5866
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4635.56       4588.31

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5538: real time   15.7953


--------------------------------------- Iteration   1938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0614
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7405: real time    3.7410
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8665: real time    3.8917

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2192653E+00  (-0.5395689E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6440182 magnetization 

  free energy =  -0.143766012086E+04  energy without entropy=  -0.143763729681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6387: real time    3.6390
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.7937

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8069599E-02  (-0.8767897E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6410734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.4431  2.2285  2.0238  2.0238  1.5920  1.5920  1.5432  1.1264  1.1264  0.8514
  0.8514  0.9115  0.9115  0.7053  0.7053  0.6597  0.6597  0.4468  0.4468  0.2088
  0.5218  0.5218  0.5871  0.5189  0.5189  0.4310  0.4310  0.2906  0.3553  0.3553
  0.3354  0.3354  0.4079  0.4079  0.3686  0.4085  0.4085

  free energy =  -0.143766819046E+04  energy without entropy=  -0.143764570416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0598
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3834: real time    3.3837
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5190: real time    3.5373

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3306356E-03  (-0.4655465E-03)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6413751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.4152  2.2020  2.0427  2.0427  1.6105  1.6105  1.5660  1.1421  1.1421  0.8374
  0.8374  0.8998  0.8998  0.6926  0.6926  0.7053  0.7053  0.6493  0.6493  0.4408
  0.4408  0.5129  0.5129  0.2135  0.4995  0.4995  0.4543  0.4543  0.2845  0.3572
  0.3572  0.4089  0.4089  0.3307  0.3307  0.3599  0.4168  0.4049

  free energy =  -0.143766852110E+04  energy without entropy=  -0.143764590893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1938(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2217: real time    2.2220
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2833: real time    2.3100

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3260295E-04  (-0.4945726E-04)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6413751 magnetization 

  free energy =  -0.143766855370E+04  energy without entropy=  -0.143764601649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.69217-17129.44774-17230.99148  -133.07158  -549.10492  -170.63591
  Hartree  2567.35109  2631.88218  2507.31887  -150.31217  -436.95384  -182.56945
  E(xc)   -3988.98438 -3989.37836 -3990.42855    -2.88412     1.06443     2.27357
  Local    2293.37109  2201.35356  2422.41467   294.38276   985.75128   351.73177
  n-local -2675.47769 -2675.47769 -2675.47769     0.00000     0.00000     0.00000
  augment  1409.56385  1409.56385  1409.56385     0.00000     0.00000     0.00000
  Kinetic 10493.80359 10484.60432 10510.42659    -0.77816    -5.27784    -4.64916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.69611   -42.53137   -22.80523     7.33674    -4.52088    -3.84918
  in kB     -24.64667   -30.21250   -16.19988     5.21171    -3.21144    -2.73430
  external pressure =      -23.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.96 kB
  Total+kin.    -7.484      -9.979       2.582       5.427       0.060      -6.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.66855370 eV

  energy  without entropy=    -1437.64601649  energy(sigma->0) =    -1437.66104130
 
 d Force = 0.2280795E+00[ 0.974E-01, 0.359E+00]  d Energy = 0.2276661E+00 0.413E-03
 d Force =-0.1988534E+01[-0.421E+01, 0.235E+00]  d Ewald  =-0.1988761E+01 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.668554  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.269866 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5213: real time    0.5729
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4639.08       4585.92

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3720: real time   15.6003


--------------------------------------- Iteration   1939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0577
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6978: real time    3.6982
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8233: real time    3.8458

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2457426E+00  (-0.5443954E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6346072 magnetization 

  free energy =  -0.143791426371E+04  energy without entropy=  -0.143787846797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0585
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6243: real time    3.6245
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7772

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7949404E-02  (-0.8639102E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6308013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  2.2326  2.1601  2.0624  1.7477  1.7477  1.6147  1.2158  1.2158  1.0754  1.0754
  0.8479  0.7907  0.7907  0.7577  0.7577  0.6088  0.6088  0.4350  0.4350  0.1874
  0.5828  0.5329  0.5329  0.2829  0.4918  0.4031  0.4031  0.3977  0.3977  0.3360
  0.3360  0.4196  0.4196  0.3806  0.3806

  free energy =  -0.143792221312E+04  energy without entropy=  -0.143788638501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5245: real time    3.5249
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6610: real time    3.6789

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3641643E-03  (-0.5040916E-03)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6317742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  2.2371  2.1594  2.0500  1.8024  1.8024  1.6023  1.3495  1.1829  1.0866  1.0866
  0.8158  0.8158  0.8488  0.7304  0.7304  0.6300  0.6300  0.4317  0.4317  0.2084
  0.6018  0.5459  0.5459  0.2850  0.4073  0.4073  0.4912  0.3394  0.3394  0.3924
  0.3924  0.3913  0.3913  0.4128  0.4128  0.3762

  free energy =  -0.143792257728E+04  energy without entropy=  -0.143788648093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1939(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0613
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3487: real time    2.3490
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4191: real time    2.4378

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1204721E-04  (-0.6151637E-04)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6317742 magnetization 

  free energy =  -0.143792258933E+04  energy without entropy=  -0.143788671039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5646: real time    0.5647
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.99787-17134.75306-17225.18736  -143.95835  -546.20680  -170.15395
  Hartree  2568.37087  2631.25585  2509.45500  -158.16220  -434.53475  -181.09707
  E(xc)   -3988.79763 -3989.16982 -3990.26156    -2.83037     1.02732     2.24038
  Local    2290.48058  2206.65694  2413.89743   312.93316   980.53249   350.06038
  n-local -2674.80196 -2674.80196 -2674.80196     0.00000     0.00000     0.00000
  augment  1409.52266  1409.52266  1409.52266     0.00000     0.00000     0.00000
  Kinetic 10492.91389 10483.35988 10510.15371    -0.41443    -5.39218    -4.82393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.94093   -43.56099   -22.85355     7.56780    -4.57393    -3.77420
  in kB     -24.82057   -30.94390   -16.23421     5.37585    -3.24913    -2.68103
  external pressure =      -24.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.27 kB
  Total+kin.    -7.547     -10.638       2.384       5.670      -0.086      -5.967


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92258933 eV

  energy  without entropy=    -1437.88671039  energy(sigma->0) =    -1437.91062968
 
 d Force = 0.2541578E+00[ 0.124E+00, 0.385E+00]  d Energy = 0.2540356E+00 0.122E-03
 d Force =-0.2192928E+01[-0.440E+01, 0.119E-01]  d Ewald  =-0.2193310E+01 0.381E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.922589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.523902 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5265: real time    0.5790
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4637.25       4583.39

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6020: real time   15.8013


--------------------------------------- Iteration   1940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0995
    SETDIJ:  cpu time    0.0257: real time    0.0269
     EDDAV:  cpu time    3.7715: real time    3.7732
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8977: real time    3.9635

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2662255E+00  (-0.7950924E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6233314 magnetization 

  free energy =  -0.143818880278E+04  energy without entropy=  -0.143814057560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0621
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5619: real time    3.5622
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6981: real time    3.7187

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.9258598E-02  (-0.9970673E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6223204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8220
  2.2065  2.2065  2.0317  1.8351  1.8351  1.5755  1.3043  1.1927  1.1927  1.1828
  0.9074  0.9074  0.8772  0.8772  0.7245  0.7245  0.6602  0.6602  0.4354  0.4354
  0.6191  0.5494  0.5494  0.4510  0.4510  0.2522  0.4803  0.4803  0.2806  0.3494
  0.3494  0.3867  0.3867  0.3938  0.3938  0.3512  0.3702  0.3702

  free energy =  -0.143819806138E+04  energy without entropy=  -0.143815036284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0605
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4612: real time    3.4615
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5983: real time    3.6166

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4056893E-03  (-0.5491245E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6211321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.1854  2.1854  2.0536  1.8199  1.8199  1.5663  1.3950  1.3950  1.2326  1.2326
  0.8952  0.8952  0.8700  0.8700  0.7308  0.7308  0.6330  0.6330  0.4398  0.4398
  0.6388  0.5527  0.5527  0.4436  0.4436  0.2531  0.2712  0.4783  0.4783  0.3415
  0.3415  0.3630  0.3630  0.4424  0.3477  0.3875  0.3875  0.3821  0.3821

  free energy =  -0.143819846706E+04  energy without entropy=  -0.143815048211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1940(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0565
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3158: real time    2.3160
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3772: real time    2.4003

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1122162E-04  (-0.5921148E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6211321 magnetization 

  free energy =  -0.143819847829E+04  energy without entropy=  -0.143815062423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.30963-17139.39343-17219.90169  -155.33859  -542.97105  -169.80367
  Hartree  2569.13872  2631.12810  2511.60942  -166.37830  -431.89332  -179.69064
  E(xc)   -3988.60525 -3988.96416 -3990.07511    -2.76317     0.98475     2.20379
  Local    2287.76152  2210.68319  2405.86029   332.35442   974.77971   348.70784
  n-local -2673.97958 -2673.97958 -2673.97958     0.00000     0.00000     0.00000
  augment  1409.48710  1409.48710  1409.48710     0.00000     0.00000     0.00000
  Kinetic 10491.98688 10482.20461 10509.53125    -0.04344    -5.53826    -5.05996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.15172   -44.46564   -23.09980     7.83092    -4.63818    -3.64264
  in kB     -24.97031   -31.58653   -16.40913     5.56276    -3.29477    -2.58758
  external pressure =      -24.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -5.58 kB
  Total+kin.    -7.597     -11.212       2.057       5.929      -0.231      -5.747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.19847829 eV

  energy  without entropy=    -1438.15062423  energy(sigma->0) =    -1438.18252694
 
 d Force = 0.2759450E+00[ 0.144E+00, 0.407E+00]  d Energy = 0.2758890E+00 0.560E-04
 d Force =-0.2332958E+01[-0.452E+01,-0.145E+00]  d Ewald  =-0.2333508E+01 0.549E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.198478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.799791 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5256: real time    0.5803
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4638.52       4580.30

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5121: real time   15.7577


--------------------------------------- Iteration   1941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0552
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    3.8105: real time    3.8107
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9353: real time    3.9560

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2801669E+00  (-0.1175701E-01)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6131948 magnetization 

  free energy =  -0.143847863399E+04  energy without entropy=  -0.143842051374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0629
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5514: real time    3.5517
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6891: real time    3.7076

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1098249E-01  (-0.1170779E-01)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6091362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.2321  2.0408  1.9495  1.9495  1.6510  1.6510  1.4483  1.0315  1.0315  0.9347
  0.8916  0.8916  0.6495  0.6495  0.6753  0.6753  0.6760  0.6760  0.4779  0.4779
  0.2487  0.4768  0.4768  0.3090  0.3895  0.3895  0.3679  0.3679  0.3442  0.3519
  0.4188  0.4188  0.4399  0.4399  0.4641  0.4641

  free energy =  -0.143848961648E+04  energy without entropy=  -0.143843125457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0667
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5547: real time    3.5550
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6844: real time    3.7166

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4885983E-03  (-0.6664570E-03)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6109513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.2328  2.0405  1.9742  1.9742  1.6584  1.6584  1.3558  1.0722  1.0722  0.9913
  0.9913  0.6710  0.6710  0.8695  0.6870  0.6870  0.4756  0.4756  0.6634  0.6634
  0.2474  0.4285  0.4285  0.3075  0.4066  0.4066  0.3272  0.3698  0.3698  0.3529
  0.5143  0.5143  0.4083  0.4083  0.4657  0.4392  0.4392

  free energy =  -0.143849010508E+04  energy without entropy=  -0.143843196449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1941(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0585
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.4611: real time    2.4613
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5219: real time    2.5469

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3591579E-04  (-0.7546703E-04)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6109513 magnetization 

  free energy =  -0.143849014100E+04  energy without entropy=  -0.143843196588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.67653-17143.37804-17215.12478  -167.12248  -539.35893  -169.64250
  Hartree  2569.96669  2631.81835  2513.22810  -174.85972  -428.99087  -178.40149
  E(xc)   -3988.41869 -3988.75738 -3989.87120    -2.67909     0.93531     2.16606
  Local    2284.98934  2213.22925  2398.91528   352.47948   968.40225   347.72120
  n-local -2673.08316 -2673.08316 -2673.08316     0.00000     0.00000     0.00000
  augment  1409.46523  1409.46523  1409.46523     0.00000     0.00000     0.00000
  Kinetic 10491.11389 10481.11485 10508.59929     0.29616    -5.71904    -5.33860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.27471   -45.22238   -23.50273     8.11434    -4.73127    -3.49533
  in kB     -25.05768   -32.12409   -16.69535     5.76409    -3.36090    -2.48294
  external pressure =      -24.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -5.88 kB
  Total+kin.    -7.597     -11.686       1.633       6.199      -0.387      -5.518


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.49014100 eV

  energy  without entropy=    -1438.43196588  energy(sigma->0) =    -1438.47074929
 
 d Force = 0.2918223E+00[ 0.159E+00, 0.424E+00]  d Energy = 0.2916627E+00 0.160E-03
 d Force =-0.2424581E+01[-0.460E+01,-0.251E+00]  d Ewald  =-0.2425296E+01 0.715E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0956


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.490141  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.091454 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5195: real time    0.5785
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4637.81       4577.77

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.7619: real time   15.9771


--------------------------------------- Iteration   1942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0574
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8146: real time    3.8149
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    3.9398: real time    3.9629

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2907430E+00  (-0.7477724E-02)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6025994 magnetization 

  free energy =  -0.143878084805E+04  energy without entropy=  -0.143871389483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5963: real time    3.5967
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7338: real time    3.7535

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9175960E-02  (-0.9862548E-02)
 number of electron     895.9999646 magnetization 
 augmentation part      199.5967280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.2172  2.0486  1.9748  1.9748  1.6408  1.6408  1.3825  1.1601  1.1601  1.0212
  0.9365  0.9365  0.6566  0.6566  0.7076  0.7076  0.7521  0.7521  0.4658  0.4658
  0.5485  0.5485  0.2475  0.2936  0.3497  0.3497  0.4640  0.4640  0.3928  0.3928
  0.5186  0.4773  0.4773  0.4239  0.4239  0.3424  0.3750  0.3750  0.3902

  free energy =  -0.143879002401E+04  energy without entropy=  -0.143872326491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4940: real time    3.4943
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6325: real time    3.6517

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3982588E-03  (-0.5666464E-03)
 number of electron     895.9999646 magnetization 
 augmentation part      199.5981068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2495  2.1075  1.9142  1.9142  1.5749  1.5749  1.1132  1.1132  1.0254  0.8950
  0.8950  0.9212  0.7402  0.7402  0.5554  0.5554  0.4866  0.4866  0.5751  0.5751
  0.4287  0.4287  0.5128  0.5128  0.2518  0.3303  0.3303  0.3032  0.3385  0.3713
  0.3713  0.4305  0.4305  0.4216  0.4216

  free energy =  -0.143879042226E+04  energy without entropy=  -0.143872376154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1942(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0583
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2725: real time    2.2727
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3436: real time    2.3596

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4216479E-04  (-0.6100852E-04)
 number of electron     895.9999646 magnetization 
 augmentation part      199.5981068 magnetization 

  free energy =  -0.143879046443E+04  energy without entropy=  -0.143872380950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5668: real time    0.5671
    STRESS:  cpu time    0.2071: real time    0.2071
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.14878-17146.72387-17210.82487  -179.20998  -535.32837  -169.72595
  Hartree  2570.13610  2632.63576  2515.13131  -183.52947  -425.80512  -177.21953
  E(xc)   -3988.24994 -3988.56161 -3989.65615    -2.58153     0.88151     2.12707
  Local    2282.85554  2214.91278  2392.13958   373.08795   961.37867   347.10685
  n-local -2672.09854 -2672.09854 -2672.09854     0.00000     0.00000     0.00000
  augment  1409.44095  1409.44095  1409.44095     0.00000     0.00000     0.00000
  Kinetic 10490.31978 10480.07486 10507.35278     0.59052    -5.93805    -5.64069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.37635   -45.95115   -24.14642     8.35749    -4.81135    -3.35226
  in kB     -25.12988   -32.64177   -17.15261     5.93681    -3.41778    -2.38131
  external pressure =      -24.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.23 kB
  Total+kin.    -7.597     -12.149       1.056       6.441      -0.526      -5.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.79046443 eV

  energy  without entropy=    -1438.72380950  energy(sigma->0) =    -1438.76824612
 
 d Force = 0.3006322E+00[ 0.167E+00, 0.435E+00]  d Energy = 0.3003234E+00 0.309E-03
 d Force =-0.2481152E+01[-0.464E+01,-0.321E+00]  d Ewald  =-0.2482011E+01 0.859E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.790464  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.391777 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5234: real time    0.5780
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4637.67       4576.78

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5970: real time   15.7915


--------------------------------------- Iteration   1943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0575
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7775: real time    3.7779
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9018: real time    3.9237

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2928561E+00  (-0.6181889E-02)
 number of electron     895.9999582 magnetization 
 augmentation part      199.5898176 magnetization 

  free energy =  -0.143908327832E+04  energy without entropy=  -0.143900987024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6427: real time    3.6431
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7710: real time    3.7981

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8147178E-02  (-0.8795591E-02)
 number of electron     895.9999583 magnetization 
 augmentation part      199.5871912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.1437  2.1437  1.9786  1.9786  1.5191  1.5191  1.2960  1.2960  0.9753  0.9753
  0.9958  0.5864  0.5864  0.9015  0.7901  0.7901  0.4855  0.4855  0.5039  0.5039
  0.5950  0.5950  0.6039  0.3308  0.3308  0.3192  0.3192  0.3244  0.3244  0.3741
  0.3741  0.4469  0.4469  0.4499  0.4499  0.4055  0.4055

  free energy =  -0.143909142550E+04  energy without entropy=  -0.143901815780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0591
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5269: real time    3.5271
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6596: real time    3.6824

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3668750E-03  (-0.4849854E-03)
 number of electron     895.9999583 magnetization 
 augmentation part      199.5869679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1547  2.1547  1.9705  1.9705  1.5206  1.5206  1.3061  1.3061  0.9759  0.9759
  0.9572  0.9572  0.5672  0.5672  0.7512  0.7512  0.5769  0.5769  0.7043  0.7043
  0.6384  0.4642  0.4642  0.4047  0.4047  0.3272  0.3272  0.4535  0.4535  0.4429
  0.4429  0.3628  0.3628  0.3789  0.3789  0.3271  0.3271  0.3247

  free energy =  -0.143909179237E+04  energy without entropy=  -0.143901845867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1943(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0587
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2056: real time    2.2058
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2771: real time    2.2925

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3201479E-04  (-0.4877221E-04)
 number of electron     895.9999583 magnetization 
 augmentation part      199.5869679 magnetization 

  free energy =  -0.143909182439E+04  energy without entropy=  -0.143901853038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5599: real time    0.5600
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.77788-17149.45432-17206.95198  -191.49542  -530.83652  -170.10787
  Hartree  2570.12550  2633.69616  2516.77583  -192.06680  -422.35510  -176.26535
  E(xc)   -3988.09347 -3988.37053 -3989.43228    -2.46989     0.82170     2.09079
  Local    2280.98618  2215.73109  2386.08557   393.74926   953.70564   347.03420
  n-local -2671.05770 -2671.05770 -2671.05770     0.00000     0.00000     0.00000
  augment  1409.43214  1409.43214  1409.43214     0.00000     0.00000     0.00000
  Kinetic 10489.66879 10479.06514 10505.88778     0.83388    -6.19991    -5.96595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.34792   -46.58950   -24.89211     8.55103    -4.86419    -3.21418
  in kB     -25.10968   -33.09524   -17.68232     6.07429    -3.45532    -2.28322
  external pressure =      -25.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.55 kB
  Total+kin.    -7.520     -12.556       0.427       6.652      -0.639      -5.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.09182439 eV

  energy  without entropy=    -1439.01853038  energy(sigma->0) =    -1439.06739305
 
 d Force = 0.3016648E+00[ 0.166E+00, 0.437E+00]  d Energy = 0.3013600E+00 0.305E-03
 d Force =-0.2512449E+01[-0.466E+01,-0.364E+00]  d Ewald  =-0.2513439E+01 0.989E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.091824  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.693137 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5334: real time    0.6035
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4637.81       4574.67

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5499: real time   15.7692


--------------------------------------- Iteration   1944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0578
    SETDIJ:  cpu time    0.0253: real time    0.0271
     EDDAV:  cpu time    3.8457: real time    3.8460
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9720: real time    3.9953

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2859063E+00  (-0.6239397E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.5806984 magnetization 

  free energy =  -0.143937769867E+04  energy without entropy=  -0.143929926535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0724
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6019: real time    3.6023
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7432: real time    3.7688

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8070729E-02  (-0.8720065E-02)
 number of electron     895.9999616 magnetization 
 augmentation part      199.5757918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2701  1.9004  1.9004  1.9072  1.6283  1.2504  1.2504  1.2767  0.8023  0.8023
  0.8762  0.8762  0.8609  0.7269  0.7269  0.5496  0.5496  0.6999  0.6999  0.4714
  0.4714  0.5567  0.5125  0.5125  0.2801  0.2801  0.2802  0.3884  0.3884  0.3468
  0.3468  0.3926  0.3926  0.3953  0.4338

  free energy =  -0.143938576939E+04  energy without entropy=  -0.143930743471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5571: real time    3.5574
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6920: real time    3.7106

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3903408E-03  (-0.5059363E-03)
 number of electron     895.9999616 magnetization 
 augmentation part      199.5776193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2537  1.9010  1.9010  1.8911  1.6344  1.2746  1.2746  1.2860  0.8466  0.8466
  0.8672  0.8672  0.8671  0.7152  0.7152  0.5334  0.5334  0.7084  0.7084  0.5754
  0.5754  0.5719  0.2833  0.2833  0.4365  0.4365  0.2891  0.4477  0.4477  0.3505
  0.3505  0.3824  0.3824  0.3898  0.3898  0.4130

  free energy =  -0.143938615974E+04  energy without entropy=  -0.143930783679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1944(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0641
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2803: real time    2.2807
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3510: real time    2.3719

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1771981E-04  (-0.5617699E-04)
 number of electron     895.9999616 magnetization 
 augmentation part      199.5776193 magnetization 

  free energy =  -0.143938617746E+04  energy without entropy=  -0.143930784912E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5624: real time    0.5625
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.61482-17151.59746-17203.44411  -203.86903  -525.84321  -170.83593
  Hartree  2569.96374  2635.49207  2518.27603  -200.68459  -418.70231  -175.56607
  E(xc)   -3987.94868 -3988.18024 -3989.20106    -2.34393     0.75056     2.05931
  Local    2279.50559  2215.28706  2380.60794   414.57903   945.39359   347.53407
  n-local -2670.02351 -2670.02351 -2670.02351     0.00000     0.00000     0.00000
  augment  1409.45498  1409.45498  1409.45498     0.00000     0.00000     0.00000
  Kinetic 10489.19495 10478.09132 10504.30023     1.02387    -6.47608    -6.29643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.09923   -47.10725   -25.66098     8.70534    -4.87745    -3.10505
  in kB     -24.93302   -33.46302   -18.22849     6.18391    -3.46474    -2.20570
  external pressure =      -25.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.80 kB
  Total+kin.    -7.304     -12.889      -0.197       6.843      -0.718      -4.848


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.38617746 eV

  energy  without entropy=    -1439.30784912  energy(sigma->0) =    -1439.36006801
 
 d Force = 0.2947939E+00[ 0.157E+00, 0.432E+00]  d Energy = 0.2943531E+00 0.441E-03
 d Force =-0.2526818E+01[-0.466E+01,-0.389E+00]  d Ewald  =-0.2527897E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.386177  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.987490 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5290: real time    0.5811
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4637.53       4577.20

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.7099: real time   15.9049


--------------------------------------- Iteration   1945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0587
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8104: real time    3.8108
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9373: real time    3.9591

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2722982E+00  (-0.6553718E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.5733822 magnetization 

  free energy =  -0.143965845797E+04  energy without entropy=  -0.143957624155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6005: real time    3.6008
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7305: real time    3.7557

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8019236E-02  (-0.8669227E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.5659536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2553  1.9141  1.9141  1.9070  1.6179  1.2626  1.2626  1.2718  0.9836  0.9836
  0.7428  0.7428  0.7878  0.7878  0.7811  0.7811  0.8041  0.8041  0.5490  0.5490
  0.5904  0.5904  0.4627  0.4627  0.2473  0.3054  0.3054  0.3503  0.3503  0.4641
  0.4641  0.4453  0.4453  0.3402  0.3918  0.3918  0.3849  0.3849

  free energy =  -0.143966647721E+04  energy without entropy=  -0.143958431608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0649: real time    0.0832
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4511: real time    3.4514
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.6106: real time    3.6293

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3853110E-03  (-0.4901351E-03)
 number of electron     895.9999708 magnetization 
 augmentation part      199.5678031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2433  1.9224  1.9224  1.8363  1.6501  1.2381  1.2381  1.1973  1.1973  0.9383
  0.9383  0.8799  0.8799  0.7401  0.7401  0.7860  0.7860  0.5575  0.5575  0.7199
  0.7199  0.2563  0.2563  0.4925  0.4925  0.4467  0.4467  0.3291  0.3291  0.5459
  0.3210  0.4502  0.4502  0.3346  0.3892  0.3892  0.3966  0.4001  0.4001

  free energy =  -0.143966686252E+04  energy without entropy=  -0.143958480946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1945(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0922
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2078: real time    2.2080
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2778: real time    2.3282

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3558809E-04  (-0.5119603E-04)
 number of electron     895.9999708 magnetization 
 augmentation part      199.5678031 magnetization 

  free energy =  -0.143966689811E+04  energy without entropy=  -0.143958483935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0376
    FORNL :  cpu time    0.5645: real time    0.5646
    STRESS:  cpu time    0.2075: real time    0.2075
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.70893-17153.18679-17200.22804  -216.22050  -520.31220  -171.94861
  Hartree  2569.22680  2637.33593  2519.73562  -209.15698  -414.71090  -175.10624
  E(xc)   -3987.82412 -3987.99784 -3988.97659    -2.20982     0.67038     2.03311
  Local    2278.81250  2214.24084  2375.46030   435.19970   936.25975   348.60849
  n-local -2669.05790 -2669.05790 -2669.05790     0.00000     0.00000     0.00000
  augment  1409.49073  1409.49073  1409.49073     0.00000     0.00000     0.00000
  Kinetic 10488.90870 10477.15570 10502.66680     1.17905    -6.76032    -6.61836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.78369   -47.65081   -26.54056     8.79145    -4.85329    -3.03161
  in kB     -24.70888   -33.84914   -18.85330     6.24508    -3.44757    -2.15353
  external pressure =      -25.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -7.06 kB
  Total+kin.    -7.060     -13.250      -0.875       6.995      -0.767      -4.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.66689811 eV

  energy  without entropy=    -1439.58483935  energy(sigma->0) =    -1439.63954519
 
 d Force = 0.2808554E+00[ 0.142E+00, 0.419E+00]  d Energy = 0.2807207E+00 0.135E-03
 d Force =-0.2531185E+01[-0.466E+01,-0.403E+00]  d Ewald  =-0.2532322E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.666898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.268211 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5381: real time    0.6151
    FEWALD:  cpu time    0.0081: real time    0.0095

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4640.06       4576.08

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5269: real time   15.7979


--------------------------------------- Iteration   1946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1195
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8430: real time    3.8433
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9677: real time    4.0522

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2529582E+00  (-0.6307063E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5636378 magnetization 

  free energy =  -0.143991982076E+04  energy without entropy=  -0.143983525418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6031: real time    3.6034
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7394: real time    3.7575

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8140331E-02  (-0.8852148E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5597013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.3403  1.9078  1.9078  1.9132  1.5297  1.3328  1.3328  1.2398  1.2398  0.9191
  0.9191  0.6812  0.6812  0.7972  0.7972  0.5069  0.5069  0.7147  0.6518  0.6518
  0.2236  0.4437  0.4437  0.3490  0.3490  0.2992  0.3829  0.3829  0.4534  0.4534
  0.4370  0.4181  0.4181  0.4013  0.3495  0.3612

  free energy =  -0.143992796109E+04  energy without entropy=  -0.143984345826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0604
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5303: real time    3.5306
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6693: real time    3.6868

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3959443E-03  (-0.5396553E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5601563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.3572  1.9687  1.8770  1.8770  1.5105  1.3953  1.3953  1.2340  1.2340  0.9467
  0.9467  0.8252  0.8252  0.6898  0.6898  0.7639  0.6364  0.6364  0.5090  0.5090
  0.4592  0.4592  0.2245  0.3586  0.3586  0.4661  0.4661  0.2945  0.3445  0.3445
  0.3870  0.3870  0.4274  0.4274  0.4343  0.3725  0.3606

  free energy =  -0.143992835703E+04  energy without entropy=  -0.143984396564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1946(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2602: real time    2.2604
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3311: real time    2.3514

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2480721E-04  (-0.6299044E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.5601563 magnetization 

  free energy =  -0.143992838184E+04  energy without entropy=  -0.143984377910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.10833-17154.26143-17197.22468  -228.43859  -514.21554  -173.47426
  Hartree  2568.38315  2639.48985  2521.34779  -217.53108  -410.44921  -174.81076
  E(xc)   -3987.72391 -3987.82725 -3988.76603    -2.06628     0.58009     2.01427
  Local    2278.59277  2212.49055  2370.47497   455.53983   926.38264   350.18478
  n-local -2668.18410 -2668.18410 -2668.18410     0.00000     0.00000     0.00000
  augment  1409.54627  1409.54627  1409.54627     0.00000     0.00000     0.00000
  Kinetic 10488.81331 10476.28867 10501.04088     1.28771    -7.02630    -6.92307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.31233   -48.08893   -27.39638     8.79159    -4.72833    -3.00904
  in kB     -24.37404   -34.16037   -19.46124     6.24518    -3.35881    -2.13749
  external pressure =      -26.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -7.26 kB
  Total+kin.    -6.725     -13.547      -1.509       7.098      -0.744      -4.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.92838184 eV

  energy  without entropy=    -1439.84377910  energy(sigma->0) =    -1439.90018093
 
 d Force = 0.2615551E+00[ 0.122E+00, 0.401E+00]  d Energy = 0.2614837E+00 0.714E-04
 d Force =-0.2528427E+01[-0.465E+01,-0.407E+00]  d Ewald  =-0.2529543E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.928382  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.529694 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5250: real time    0.5859
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4642.31       4572.98

    ORTHCH:  cpu time    0.2509: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6640: real time   15.9567


--------------------------------------- Iteration   1947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0565
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7306: real time    3.7310
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.8795

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2312641E+00  (-0.4713423E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.5583275 magnetization 

  free energy =  -0.144015962109E+04  energy without entropy=  -0.144007334492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0592
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6198: real time    3.6201
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7579: real time    3.7754

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6805684E-02  (-0.7498964E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.5526371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.3723  1.9914  1.8606  1.8606  1.5971  1.4933  1.4933  1.2520  1.2520  1.0712
  1.0712  0.9729  0.9729  0.6672  0.6672  0.7573  0.6819  0.6819  0.5136  0.5136
  0.2230  0.4601  0.4601  0.5379  0.5379  0.3597  0.3597  0.3203  0.3203  0.3196
  0.3912  0.3912  0.4340  0.4340  0.3636  0.3839  0.4112  0.4112  0.4153

  free energy =  -0.144016642678E+04  energy without entropy=  -0.144008050218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0586
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3555: real time    3.3560
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4943: real time    3.5116

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2985290E-03  (-0.4142175E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.5523996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1766  1.9914  1.8882  1.6737  1.6737  1.4745  1.2710  1.2710  1.0838  1.0838
  0.8480  0.8480  0.6564  0.6564  0.6969  0.6110  0.6110  0.5076  0.5076  0.5643
  0.5643  0.2125  0.4000  0.4000  0.2856  0.2856  0.3671  0.3671  0.4409  0.4409
  0.4014  0.4014  0.3358  0.3803  0.3601

  free energy =  -0.144016672531E+04  energy without entropy=  -0.144008078353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1947(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0582
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.1693: real time    2.1695
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2340: real time    2.2550

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2841902E-04  (-0.4666185E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.5523996 magnetization 

  free energy =  -0.144016675373E+04  energy without entropy=  -0.144008095392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0657: real time    0.0657
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.85419-17154.86331-17194.35118  -240.41320  -507.53377  -175.42705
  Hartree  2567.26024  2641.76179  2522.94480  -225.56934  -405.84483  -174.57554
  E(xc)   -3987.66691 -3987.69260 -3988.58877    -1.91992     0.47876     1.99637
  Local    2278.99715  2210.14760  2365.68110   475.23181   915.65165   352.11098
  n-local -2667.37911 -2667.37911 -2667.37911     0.00000     0.00000     0.00000
  augment  1409.57392  1409.57392  1409.57392     0.00000     0.00000     0.00000
  Kinetic 10488.83710 10475.50648 10499.42529     1.39590    -7.25008    -7.18564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.86327   -48.57671   -28.32543     8.72526    -4.49827    -3.08088
  in kB     -24.05505   -34.50686   -20.12120     6.19806    -3.19538    -2.18853
  external pressure =      -26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.50 kB
  Total+kin.    -6.427     -13.890      -2.168       7.166      -0.647      -4.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.16675373 eV

  energy  without entropy=    -1440.08095392  energy(sigma->0) =    -1440.13815379
 
 d Force = 0.2386701E+00[ 0.994E-01, 0.378E+00]  d Energy = 0.2383719E+00 0.298E-03
 d Force =-0.2524470E+01[-0.464E+01,-0.409E+00]  d Ewald  =-0.2525549E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0948


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.166754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.768066 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5263: real time    0.5730
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4645.55       4572.98

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2818: real time   15.4657


--------------------------------------- Iteration   1948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7147: real time    3.7151
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8438: real time    3.8666

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2061702E+00  (-0.4476796E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5493036 magnetization 

  free energy =  -0.144037289555E+04  energy without entropy=  -0.144028692412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0575
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5663: real time    3.5667
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0624
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6969: real time    3.7212

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6677359E-02  (-0.7360592E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5472775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.1610  1.9068  1.8589  1.8589  1.6564  1.4901  1.3689  1.3689  1.0927  1.0927
  0.9133  0.9133  0.7252  0.7252  0.7344  0.7344  0.6389  0.6389  0.5316  0.5316
  0.2053  0.5569  0.4042  0.4042  0.4411  0.4411  0.2851  0.2851  0.3711  0.3711
  0.4778  0.4537  0.4537  0.3340  0.3770  0.3770  0.3907

  free energy =  -0.144037957291E+04  energy without entropy=  -0.144029360264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0587
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3474: real time    3.3478
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4813: real time    3.5034

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3108706E-03  (-0.4119068E-03)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5465932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.1096  1.9269  1.9269  1.7708  1.7708  1.6793  1.2809  1.2809  1.1266  1.1266
  0.9549  0.9549  0.6581  0.6581  0.7225  0.7225  0.7223  0.7223  0.4505  0.4505
  0.5543  0.5543  0.2063  0.5734  0.4121  0.4121  0.2814  0.2814  0.4747  0.4747
  0.4224  0.4224  0.3599  0.3599  0.3357  0.3902  0.3751  0.3751

  free energy =  -0.144037988378E+04  energy without entropy=  -0.144029376543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1948(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0615
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1089: real time    2.1092
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1791: real time    2.1995

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1183424E-04  (-0.4404277E-04)
 number of electron     895.9999961 magnetization 
 augmentation part      199.5465932 magnetization 

  free energy =  -0.144037989562E+04  energy without entropy=  -0.144029383904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5626: real time    0.5627
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0660: real time    0.0661
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.98048-17155.03879-17191.52378  -252.03648  -500.25614  -177.80491
  Hartree  2566.03754  2644.51769  2524.53353  -233.20534  -400.92625  -174.67363
  E(xc)   -3987.62912 -3987.57251 -3988.43401    -1.77421     0.36472     1.98812
  Local    2280.00292  2206.99825  2361.02950   494.08760   904.04806   354.72382
  n-local -2666.68585 -2666.68585 -2666.68585     0.00000     0.00000     0.00000
  augment  1409.61656  1409.61656  1409.61656     0.00000     0.00000     0.00000
  Kinetic 10488.99278 10474.87768 10497.90176     1.52055    -7.42239    -7.42850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.27712   -48.91844   -29.19376     8.59212    -4.19200    -3.19510
  in kB     -23.63868   -34.74961   -20.73803     6.10348    -2.97782    -2.26966
  external pressure =      -26.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.65 kB
  Total+kin.    -6.054     -14.138      -2.754       7.198      -0.497      -4.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.37989562 eV

  energy  without entropy=    -1440.29383904  energy(sigma->0) =    -1440.35121009
 
 d Force = 0.2136567E+00[ 0.746E-01, 0.353E+00]  d Energy = 0.2131419E+00 0.515E-03
 d Force =-0.2524720E+01[-0.464E+01,-0.412E+00]  d Ewald  =-0.2525701E+01 0.981E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.379896  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.981208 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5291: real time    0.5794
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36841.92 KBytes
  max/ min on nodes  :       4648.50       4569.05

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.1480: real time   15.3541


--------------------------------------- Iteration   1949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0584
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6827: real time    3.6832
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8338

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1801391E+00  (-0.4740108E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.5465657 magnetization 

  free energy =  -0.144056002289E+04  energy without entropy=  -0.144047509564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0617
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5643: real time    3.5648
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6952: real time    3.7230

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6801363E-02  (-0.7400033E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.5422525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.0144  1.9725  1.8297  1.6292  1.6292  1.4049  1.2307  1.2307  1.2327  1.2327
  0.8486  0.8486  0.5713  0.5713  0.6612  0.6612  0.6771  0.6771  0.5115  0.5115
  0.4411  0.4411  0.2272  0.4678  0.4626  0.4626  0.4015  0.4015  0.3243  0.3243
  0.3751  0.3751  0.3696  0.3034  0.3094

  free energy =  -0.144056682425E+04  energy without entropy=  -0.144048188699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0570
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.4172: real time    3.4176
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5470: real time    3.5701

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3107980E-03  (-0.4172328E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.5431041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.0043  2.0043  2.0008  1.5767  1.5767  1.3332  1.3332  1.3572  1.1715  1.1715
  0.8557  0.8557  0.6805  0.6805  0.6626  0.6626  0.7023  0.7023  0.4109  0.4109
  0.2260  0.5122  0.5122  0.4293  0.4293  0.3307  0.3307  0.3066  0.3066  0.3578
  0.3578  0.4600  0.4600  0.4273  0.4273  0.3706

  free energy =  -0.144056713505E+04  energy without entropy=  -0.144048247099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1949(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0593
    SETDIJ:  cpu time    0.0263: real time    0.0263
     EDDAV:  cpu time    2.1470: real time    2.1472
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.2097: real time    2.2360

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1767713E-04  (-0.4569866E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.5431041 magnetization 

  free energy =  -0.144056715273E+04  energy without entropy=  -0.144048226351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0645: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.51152-17154.83798-17188.65929  -263.20440  -492.38259  -180.59088
  Hartree  2564.26580  2646.84930  2526.34006  -240.38279  -395.60921  -174.87079
  E(xc)   -3987.60518 -3987.46821 -3988.30120    -1.62991     0.23812     1.98429
  Local    2281.98866  2203.90335  2356.10140   511.95688   891.49229   357.74221
  n-local -2666.15926 -2666.15926 -2666.15926     0.00000     0.00000     0.00000
  augment  1409.66919  1409.66919  1409.66919     0.00000     0.00000     0.00000
  Kinetic 10489.28211 10474.48827 10496.52491     1.66985    -7.53884    -7.62284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.70168   -49.18682   -30.11568     8.40965    -3.80023    -3.35801
  in kB     -23.22991   -34.94026   -21.39292     5.97386    -2.69952    -2.38539
  external pressure =      -26.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.80 kB
  Total+kin.    -5.710     -14.343      -3.348       7.208      -0.290      -4.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.56715273 eV

  energy  without entropy=    -1440.48226351  energy(sigma->0) =    -1440.53885632
 
 d Force = 0.1875930E+00[ 0.491E-01, 0.326E+00]  d Energy = 0.1872571E+00 0.336E-03
 d Force =-0.2533573E+01[-0.465E+01,-0.421E+00]  d Ewald  =-0.2534432E+01 0.858E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0941


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.567153  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.168465 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5174: real time    0.5676
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36846.28 KBytes
  max/ min on nodes  :       4651.73       4568.62

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.1924: real time   15.3998


--------------------------------------- Iteration   1950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1691
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6517: real time    3.6521
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0623: real time    0.0626
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7807: real time    3.9141

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1537013E+00  (-0.5147836E-02)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5446760 magnetization 

  free energy =  -0.144072083638E+04  energy without entropy=  -0.144063865595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0579
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5837: real time    3.5841
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0635
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7212: real time    3.7407

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7299430E-02  (-0.7915864E-02)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5399069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.0913  1.9961  1.9961  1.5833  1.5833  1.4595  1.3554  1.3554  1.1049  1.1049
  0.9365  0.9365  0.7780  0.7780  0.7043  0.7043  0.6785  0.6785  0.4811  0.4811
  0.5237  0.5237  0.4713  0.4713  0.2386  0.2669  0.3082  0.3082  0.4218  0.4218
  0.3042  0.4914  0.4494  0.4494  0.3993  0.3993  0.3631  0.3794

  free energy =  -0.144072813581E+04  energy without entropy=  -0.144064579197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0749
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3816: real time    3.3821
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0643: real time    0.0644
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5358: real time    3.5570

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3531439E-03  (-0.4301830E-03)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5405034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1256  1.9889  1.8688  1.8688  1.4818  1.4818  1.3503  1.3503  1.0913  1.0913
  0.9924  0.9924  0.8051  0.8051  0.5871  0.5871  0.7094  0.7094  0.5290  0.5290
  0.6128  0.6128  0.5276  0.5276  0.2495  0.2495  0.4403  0.4403  0.3717  0.3717
  0.2879  0.4699  0.4286  0.4286  0.3959  0.3959  0.3162  0.3496  0.3599

  free energy =  -0.144072848895E+04  energy without entropy=  -0.144064637789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1950(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0801
    SETDIJ:  cpu time    0.0245: real time    0.0293
     EDDAV:  cpu time    2.1212: real time    2.1379
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1806: real time    2.2487

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1888135E-04  (-0.4710234E-04)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5405034 magnetization 

  free energy =  -0.144072850783E+04  energy without entropy=  -0.144064636202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5586: real time    0.5587
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0632: real time    0.0689
    FORHAR:  cpu time    0.0394: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.46066-17154.31664-17185.67611  -273.81412  -483.92450  -183.75158
  Hartree  2562.45034  2649.30009  2528.32435  -247.12469  -389.96467  -175.46780
  E(xc)   -3987.60052 -3987.38651 -3988.19253    -1.48523     0.09721     1.98362
  Local    2284.57471  2200.49251  2350.98278   528.78775   878.03141   361.43937
  n-local -2665.77707 -2665.77707 -2665.77707     0.00000     0.00000     0.00000
  augment  1409.73003  1409.73003  1409.73003     0.00000     0.00000     0.00000
  Kinetic 10489.64968 10474.31895 10495.21190     1.83600    -7.58797    -7.76364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.06496   -49.27013   -31.02813     8.19971    -3.34852    -3.56003
  in kB     -22.77761   -34.99944   -22.04109     5.82473    -2.37865    -2.52890
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.89 kB
  Total+kin.    -5.343     -14.425      -3.907       7.208      -0.044      -4.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.72850783 eV

  energy  without entropy=    -1440.64636202  energy(sigma->0) =    -1440.70112589
 
 d Force = 0.1616787E+00[ 0.240E-01, 0.299E+00]  d Energy = 0.1613551E+00 0.324E-03
 d Force =-0.2554369E+01[-0.467E+01,-0.440E+00]  d Ewald  =-0.2555101E+01 0.733E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.728508  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.329820 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5215: real time    0.5736
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4651.88       4571.16

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.1386: real time   15.5009


--------------------------------------- Iteration   1951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0604
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7104: real time    3.7107
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8380: real time    3.8624

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1281602E+00  (-0.5839308E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5444113 magnetization 

  free energy =  -0.144085664917E+04  energy without entropy=  -0.144077878229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5987: real time    3.5992
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7378: real time    3.7558

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7860556E-02  (-0.8487136E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5395236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.0852  2.0852  1.8140  1.8140  1.5017  1.5017  1.1748  1.1748  1.0535  1.0535
  0.9897  0.8572  0.7498  0.7498  0.6514  0.6514  0.5867  0.5867  0.1699  0.4908
  0.4908  0.5246  0.2845  0.2845  0.4387  0.4387  0.3926  0.3926  0.4378  0.4378
  0.2962  0.3323  0.3323  0.3857  0.3857  0.3642

  free energy =  -0.144086450973E+04  energy without entropy=  -0.144078708349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0605
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4164: real time    3.4168
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5552: real time    3.5742

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3509215E-03  (-0.4760197E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5399279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.0755  2.0755  1.8284  1.8284  1.5623  1.5623  1.2225  1.2225  1.0535  1.0535
  0.9975  0.6412  0.6412  0.8010  0.7537  0.7537  0.5991  0.5991  0.1847  0.3534
  0.3534  0.4711  0.4711  0.5098  0.5098  0.5123  0.3900  0.3900  0.2614  0.2614
  0.3241  0.3241  0.3248  0.3887  0.3887  0.4462  0.4126

  free energy =  -0.144086486065E+04  energy without entropy=  -0.144078716873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1951(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0606
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1331: real time    2.1332
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1949: real time    2.2217

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2981833E-04  (-0.5021199E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.5399279 magnetization 

  free energy =  -0.144086489047E+04  energy without entropy=  -0.144078721216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0625: real time    0.0626
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.82961-17153.53243-17182.49660  -283.76788  -474.90458  -187.23904
  Hartree  2560.54502  2651.85915  2530.54292  -253.25903  -383.98819  -176.10416
  E(xc)   -3987.61643 -3987.33284 -3988.11727    -1.34535    -0.04811     1.98685
  Local    2287.78324  2196.75569  2345.52218   544.28565   863.73796   365.42104
  n-local -2665.52512 -2665.52512 -2665.52512     0.00000     0.00000     0.00000
  augment  1409.78671  1409.78671  1409.78671     0.00000     0.00000     0.00000
  Kinetic 10490.05910 10474.35016 10494.00184     2.02439    -7.60320    -7.85715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.42857   -49.27016   -31.91680     7.93779    -2.80612    -3.79246
  in kB     -22.32554   -34.99946   -22.67236     5.63867    -1.99335    -2.69400
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.96 kB
  Total+kin.    -4.996     -14.455      -4.422       7.181       0.262      -4.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.86489047 eV

  energy  without entropy=    -1440.78721216  energy(sigma->0) =    -1440.83899770
 
 d Force = 0.1365972E+00[-0.354E-03, 0.274E+00]  d Energy = 0.1363826E+00 0.215E-03
 d Force =-0.2593931E+01[-0.471E+01,-0.473E+00]  d Ewald  =-0.2594511E+01 0.579E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1411


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.864890  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.466203 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5189: real time    0.6489
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4657.36       4569.19

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2487: real time   15.5715


--------------------------------------- Iteration   1952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0729
    SETDIJ:  cpu time    0.0246: real time    0.0257
     EDDAV:  cpu time    3.6327: real time    3.6331
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.7602: real time    3.7995

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1052927E+00  (-0.4697357E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.5427304 magnetization 

  free energy =  -0.144097015338E+04  energy without entropy=  -0.144089858797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6121: real time    3.6124
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7507: real time    3.7714

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6823410E-02  (-0.7499392E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.5401741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1015  2.1015  1.8417  1.8417  1.5879  1.5879  1.2423  1.2423  1.0581  1.0581
  0.9660  0.7901  0.7901  0.8682  0.7652  0.7652  0.6348  0.6348  0.1572  0.5205
  0.5205  0.4132  0.4132  0.4986  0.4986  0.5328  0.3846  0.3846  0.2661  0.2973
  0.2973  0.3246  0.3246  0.4007  0.4007  0.3477  0.4288  0.4288  0.3833

  free energy =  -0.144097697679E+04  energy without entropy=  -0.144090520326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0784
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3705: real time    3.3709
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5216: real time    3.5449

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2908631E-03  (-0.3985610E-03)
 number of electron     895.9999948 magnetization 
 augmentation part      199.5397680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1135  2.0346  1.6347  1.6347  1.5400  1.5400  1.2366  1.1289  1.1289  0.8075
  0.8075  0.8672  0.8672  0.6117  0.6117  0.6344  0.6344  0.1272  0.5582  0.5582
  0.4499  0.4499  0.3927  0.3927  0.4720  0.4720  0.2509  0.2804  0.3221  0.3221
  0.3907  0.3907  0.3338  0.3338  0.3990

  free energy =  -0.144097726765E+04  energy without entropy=  -0.144090544268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1952(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0600
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1071: real time    2.1074
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1754: real time    2.1954

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2853676E-04  (-0.3908379E-04)
 number of electron     895.9999948 magnetization 
 augmentation part      199.5397680 magnetization 

  free energy =  -0.144097729619E+04  energy without entropy=  -0.144090555936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0353: real time    0.0353
    FORNL :  cpu time    0.5492: real time    0.5495
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0645: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.60862-17152.54570-17179.04494  -292.97254  -465.35555  -190.98883
  Hartree  2558.45083  2654.23439  2532.99817  -258.75760  -377.71934  -176.90879
  E(xc)   -3987.65019 -3987.30332 -3988.07108    -1.20761    -0.19762     1.98634
  Local    2291.65717  2193.07878  2339.58487   558.38503   848.64712   369.72255
  n-local -2665.41771 -2665.41771 -2665.41771     0.00000     0.00000     0.00000
  augment  1409.84269  1409.84269  1409.84269     0.00000     0.00000     0.00000
  Kinetic 10490.53907 10474.59533 10492.89237     2.21922    -7.59889    -7.87371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.81823   -49.14701   -32.84712     7.66650    -2.22428    -4.06243
  in kB     -21.89198   -34.91198   -23.33322     5.44596    -1.58003    -2.88578
  external pressure =      -26.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.01 kB
  Total+kin.    -4.685     -14.404      -4.941       7.152       0.592      -4.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.97729619 eV

  energy  without entropy=    -1440.90555936  energy(sigma->0) =    -1440.95338391
 
 d Force = 0.1127156E+00[-0.235E-01, 0.249E+00]  d Energy = 0.1124057E+00 0.310E-03
 d Force =-0.2658611E+01[-0.479E+01,-0.530E+00]  d Ewald  =-0.2659039E+01 0.428E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0948


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.977296  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.578609 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5306: real time    0.5825
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4658.06       4566.94

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.1362: real time   15.3479


--------------------------------------- Iteration   1953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0588
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6591: real time    3.6596
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7879: real time    3.8103

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8246054E-01  (-0.4411690E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5443412 magnetization 

  free energy =  -0.144105972819E+04  energy without entropy=  -0.144099495300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0633
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5911: real time    3.5916
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7273: real time    3.7503

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6851894E-02  (-0.7445398E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5439216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.0970  2.0246  1.6532  1.6532  1.5439  1.5439  1.2286  1.2286  1.2518  1.0906
  0.8929  0.8929  0.7958  0.6698  0.6698  0.6171  0.6171  0.1360  0.5763  0.5763
  0.4956  0.4956  0.4012  0.4012  0.4263  0.4263  0.4759  0.4361  0.4361  0.2585
  0.2778  0.3183  0.3183  0.3855  0.3855  0.3355  0.3426

  free energy =  -0.144106658009E+04  energy without entropy=  -0.144100215388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0599
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3850: real time    3.3854
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5205: real time    3.5415

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3084544E-03  (-0.4059706E-03)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5419257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1179  2.0215  1.5989  1.5989  1.5491  1.5491  1.3333  1.2242  1.2242  1.1346
  0.8902  0.8902  0.8825  0.7521  0.7521  0.6111  0.6111  0.1086  0.4407  0.4407
  0.5732  0.5732  0.5466  0.5466  0.4231  0.4231  0.4404  0.4404  0.3971  0.3971
  0.2621  0.2834  0.3154  0.3154  0.3550  0.3550  0.3621  0.3621

  free energy =  -0.144106688854E+04  energy without entropy=  -0.144100225390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1953(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.0928: real time    2.0932
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1611: real time    2.1810

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2311928E-04  (-0.3891765E-04)
 number of electron     896.0000111 magnetization 
 augmentation part      199.5419257 magnetization 

  free energy =  -0.144106691166E+04  energy without entropy=  -0.144100240185E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5633: real time    0.5637
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.77761-17151.41784-17175.25106  -301.33916  -455.32057  -194.92291
  Hartree  2556.27702  2656.42476  2535.80164  -263.57022  -371.13110  -177.64980
  E(xc)   -3987.69276 -3987.29244 -3988.04594    -1.07101    -0.34818     1.98085
  Local    2296.09939  2189.53740  2333.03387   570.95049   832.77025   374.04165
  n-local -2665.42383 -2665.42383 -2665.42383     0.00000     0.00000     0.00000
  augment  1409.91118  1409.91118  1409.91118     0.00000     0.00000     0.00000
  Kinetic 10491.06575 10475.01816 10491.89484     2.39296    -7.59104    -7.80641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.17233   -48.87409   -33.71077     7.36306    -1.62065    -4.35662
  in kB     -21.43316   -34.71811   -23.94672     5.23041    -1.15124    -3.09476
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.00 kB
  Total+kin.    -4.364     -14.254      -5.389       7.105       0.935      -4.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.06691166 eV

  energy  without entropy=    -1441.00240185  energy(sigma->0) =    -1441.04540839
 
 d Force = 0.8991248E-01[-0.460E-01, 0.226E+00]  d Energy = 0.8961547E-01 0.297E-03
 d Force =-0.2752914E+01[-0.489E+01,-0.613E+00]  d Ewald  =-0.2753173E+01 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0939


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.066912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.668224 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5115: real time    0.5634
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4663.27       4563.70

    ORTHCH:  cpu time    0.2513: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.1062: real time   15.3076


--------------------------------------- Iteration   1954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0583
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6785: real time    3.6789
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8296

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6123908E-01  (-0.4375712E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5489166 magnetization 

  free energy =  -0.144112812762E+04  energy without entropy=  -0.144107144729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0614
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.5965: real time    3.5970
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0636: real time    0.0636
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7289: real time    3.7568

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6462240E-02  (-0.7085232E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5453627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.0340  2.0340  1.6608  1.6608  1.4163  1.4163  1.2557  1.2557  0.9152  0.9152
  0.9034  0.9034  0.9333  0.1095  0.6476  0.6476  0.5452  0.5452  0.5450  0.5450
  0.4188  0.4188  0.2844  0.2844  0.2813  0.3566  0.3566  0.4959  0.4639  0.3855
  0.3855  0.3991  0.3991  0.3409  0.3765

  free energy =  -0.144113458986E+04  energy without entropy=  -0.144107779548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3978: real time    3.3983
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5284: real time    3.5538

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2779338E-03  (-0.3802403E-03)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5452187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.0226  2.0226  1.7084  1.7084  1.4291  1.4291  1.3091  1.3091  0.8959  0.8959
  0.9253  0.9253  0.8935  0.6968  0.6968  0.0947  0.5811  0.5811  0.5168  0.5168
  0.5878  0.4144  0.4144  0.3990  0.3990  0.2769  0.2769  0.2703  0.4102  0.4102
  0.4240  0.4240  0.3586  0.3586  0.3557  0.3557

  free energy =  -0.144113486780E+04  energy without entropy=  -0.144107814530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1954(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0943: real time    2.0945
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1551: real time    2.1831

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1616560E-04  (-0.3825066E-04)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5452187 magnetization 

  free energy =  -0.144113488396E+04  energy without entropy=  -0.144107817554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0364: real time    0.0365
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.30841-17150.20947-17171.04632  -308.78373  -444.85033  -198.94930
  Hartree  2554.20238  2658.41160  2538.82541  -267.58043  -364.34138  -178.55393
  E(xc)   -3987.74779 -3987.30583 -3988.04274    -0.93660    -0.49667     1.96711
  Local    2300.83413  2186.16422  2325.91276   581.80259   816.28911   378.51896
  n-local -2665.55087 -2665.55087 -2665.55087     0.00000     0.00000     0.00000
  augment  1409.97296  1409.97296  1409.97296     0.00000     0.00000     0.00000
  Kinetic 10491.64284 10475.57709 10490.97156     2.53563    -7.59916    -7.64210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.58623   -48.57178   -34.58872     7.03746    -0.99844    -4.65926
  in kB     -21.01682   -34.50336   -24.57038     4.99912    -0.70925    -3.30975
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.01 kB
  Total+kin.    -4.097     -14.090      -5.828       7.044       1.289      -3.997


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.13488396 eV

  energy  without entropy=    -1441.07817554  energy(sigma->0) =    -1441.11598116
 
 d Force = 0.6815613E-01[-0.673E-01, 0.204E+00]  d Energy = 0.6797230E-01 0.184E-03
 d Force =-0.2881819E+01[-0.504E+01,-0.728E+00]  d Ewald  =-0.2881963E+01 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.134884  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.736197 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5160: real time    0.5740
    FEWALD:  cpu time    0.0080: real time    0.0084

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4663.12       4563.14

    ORTHCH:  cpu time    0.2507: real time    0.2508
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.1255: real time   15.3549


--------------------------------------- Iteration   1955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0574
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7036: real time    3.7041
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8329: real time    3.8545

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3966239E-01  (-0.4570323E-02)
 number of electron     896.0000395 magnetization 
 augmentation part      199.5514819 magnetization 

  free energy =  -0.144117453019E+04  energy without entropy=  -0.144112543272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0594
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.5783: real time    3.5788
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7149: real time    3.7336

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7344780E-02  (-0.7905465E-02)
 number of electron     896.0000395 magnetization 
 augmentation part      199.5489496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  2.0057  2.0057  1.7170  1.7170  1.4586  1.4586  1.3366  1.3366  0.9501  0.9501
  0.9375  0.9375  0.9129  0.7945  0.7945  0.0985  0.6393  0.5051  0.5051  0.5621
  0.5621  0.4275  0.4275  0.2535  0.2535  0.2993  0.2993  0.3728  0.3728  0.4450
  0.4450  0.4205  0.4205  0.4568  0.4568  0.3834  0.3834  0.3702

  free energy =  -0.144118187497E+04  energy without entropy=  -0.144113284572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0631
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3677: real time    3.3681
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0638: real time    0.0639
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5124: real time    3.5313

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3149283E-03  (-0.3983603E-03)
 number of electron     896.0000395 magnetization 
 augmentation part      199.5491773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  1.9997  1.9997  1.7268  1.7268  1.4628  1.4628  1.3040  1.3040  1.0011  1.0011
  0.9137  0.9137  0.9133  0.9133  0.8949  0.0952  0.5622  0.5622  0.6406  0.5633
  0.5633  0.4801  0.4801  0.2587  0.2587  0.3075  0.3075  0.3654  0.3654  0.4081
  0.4081  0.3821  0.3821  0.4445  0.4445  0.4472  0.4472  0.3740  0.3740

  free energy =  -0.144118218990E+04  energy without entropy=  -0.144113313762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1955(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0598
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0813: real time    2.0816
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1430: real time    2.1687

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2910417E-04  (-0.3957805E-04)
 number of electron     896.0000395 magnetization 
 augmentation part      199.5491773 magnetization 

  free energy =  -0.144118221900E+04  energy without entropy=  -0.144113325696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0364
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.16618-17148.97831-17166.37090  -315.22618  -434.00168  -202.96585
  Hartree  2552.14891  2660.20301  2542.03739  -270.74645  -357.38724  -179.51677
  E(xc)   -3987.80965 -3987.33985 -3988.05927    -0.79994    -0.63996     1.94772
  Local    2305.91950  2183.03514  2318.19550   590.84132   799.25254   382.97893
  n-local -2665.76461 -2665.76461 -2665.76461     0.00000     0.00000     0.00000
  augment  1410.03019  1410.03019  1410.03019     0.00000     0.00000     0.00000
  Kinetic 10492.24485 10476.23481 10490.14167     2.62531    -7.62987    -7.39608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.02845   -48.21109   -35.42152     6.69406    -0.40622    -4.95205
  in kB     -20.62060   -34.24715   -25.16197     4.75518    -0.28856    -3.51773
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.99 kB
  Total+kin.    -3.860     -13.891      -6.219       6.968       1.621      -3.976


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.18221900 eV

  energy  without entropy=    -1441.13325696  energy(sigma->0) =    -1441.16589832
 
 d Force = 0.4767887E-01[-0.875E-01, 0.183E+00]  d Energy = 0.4733504E-01 0.344E-03
 d Force =-0.3048853E+01[-0.522E+01,-0.880E+00]  d Ewald  =-0.3048864E+01 0.110E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0953


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.182219  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.783532 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5280: real time    0.5804
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4661.86       4562.02

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.1342: real time   15.3287


--------------------------------------- Iteration   1956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0590
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6911: real time    3.6916
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8196: real time    3.8424

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1903845E-01  (-0.4894889E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.5565682 magnetization 

  free energy =  -0.144120122835E+04  energy without entropy=  -0.144115882620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5803: real time    3.5808
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7183: real time    3.7375

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8648139E-02  (-0.9196093E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.5527864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.1411  1.9679  1.7965  1.7965  1.4307  1.4307  1.1847  1.1847  1.2089  0.9532
  0.9532  0.9847  0.7682  0.7682  0.7207  0.5358  0.5358  0.1553  0.4724  0.4724
  0.4758  0.4758  0.4631  0.3878  0.3878  0.4086  0.4086  0.4079  0.4079  0.2770
  0.2770  0.3456  0.3456  0.3109  0.3814  0.3396

  free energy =  -0.144120987649E+04  energy without entropy=  -0.144116741756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0603
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4167: real time    3.4171
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5536: real time    3.5730

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3839377E-03  (-0.4696183E-03)
 number of electron     896.0000322 magnetization 
 augmentation part      199.5534004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1468  1.9636  1.8245  1.8245  1.4335  1.4335  1.2466  1.2466  1.2215  0.9417
  0.9417  1.0009  0.8822  0.8822  0.7369  0.1310  0.5473  0.5473  0.4814  0.4814
  0.4298  0.4298  0.2389  0.2389  0.3780  0.3780  0.3226  0.3226  0.4098  0.4098
  0.4728  0.4537  0.4232  0.4232  0.3332  0.3332  0.3794

  free energy =  -0.144121026043E+04  energy without entropy=  -0.144116771916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1956(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0605
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.1592: real time    2.1595
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2275: real time    2.2467

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3158250E-04  (-0.4375225E-04)
 number of electron     896.0000322 magnetization 
 augmentation part      199.5534004 magnetization 

  free energy =  -0.144121029201E+04  energy without entropy=  -0.144116777999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0720: real time    0.0720
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5532: real time    0.5535
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0418
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.31087-17147.77603-17161.17085  -320.59099  -422.83529  -206.86210
  Hartree  2550.29699  2661.59582  2545.85899  -273.10409  -350.07621  -180.35174
  E(xc)   -3987.87654 -3987.39199 -3988.09707    -0.66396    -0.77466     1.91885
  Local    2311.10249  2180.38931  2309.40623   598.03040   781.50110   387.11840
  n-local -2666.02856 -2666.02856 -2666.02856     0.00000     0.00000     0.00000
  augment  1410.07573  1410.07573  1410.07573     0.00000     0.00000     0.00000
  Kinetic 10492.85931 10476.96805 10489.42879     2.65492    -7.67663    -7.06196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.51293   -47.79915   -36.15823     6.32628     0.13830    -5.23855
  in kB     -20.25439   -33.95452   -25.68529     4.49392     0.09824    -3.72125
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.95 kB
  Total+kin.    -3.657     -13.662      -6.529       6.871       1.921      -3.955


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.21029201 eV

  energy  without entropy=    -1441.16777999  energy(sigma->0) =    -1441.19612134
 
 d Force = 0.2826460E-01[-0.107E+00, 0.163E+00]  d Energy = 0.2807301E-01 0.192E-03
 d Force =-0.3257470E+01[-0.544E+01,-0.107E+01]  d Ewald  =-0.3257387E+01-0.835E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.210292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.811605 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5188: real time    0.5698
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36879.61 KBytes
  max/ min on nodes  :       4663.97       4564.83

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2411: real time   15.4871


--------------------------------------- Iteration   1957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7434: real time    3.7438
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8711: real time    3.8953

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7730908E-03  (-0.4735529E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5605469 magnetization 

  free energy =  -0.144121103352E+04  energy without entropy=  -0.144117284546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0655
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5963: real time    3.5974
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7346: real time    3.7602

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8771074E-02  (-0.9325987E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5591601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1517  1.9961  1.8150  1.8150  1.4678  1.4678  1.2144  1.2144  1.1454  1.1454
  1.1689  0.9991  0.8333  0.8333  0.7518  0.7518  0.7092  0.4817  0.4817  0.5166
  0.5166  0.2284  0.2725  0.2725  0.3004  0.3004  0.3759  0.3759  0.4095  0.4095
  0.5226  0.4923  0.4108  0.4108  0.3451  0.3451  0.4343  0.4343  0.3956

  free energy =  -0.144121980459E+04  energy without entropy=  -0.144118202515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0614
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3691: real time    3.3695
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5075: real time    3.5263

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3900375E-03  (-0.4866432E-03)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5588804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.0286  2.0286  1.7537  1.7537  1.4501  1.4501  1.4558  1.1918  1.1918  1.1941
  0.8241  0.8241  0.9487  0.7625  0.7625  0.5854  0.5854  0.4574  0.4574  0.2352
  0.3130  0.3130  0.2801  0.2801  0.3689  0.3689  0.4158  0.4158  0.3612  0.3612
  0.4239  0.4239  0.3623  0.4260  0.4260

  free energy =  -0.144122019463E+04  energy without entropy=  -0.144118227007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1957(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0592
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1309: real time    2.1311
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1916: real time    2.2173

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4453053E-04  (-0.5615202E-04)
 number of electron     896.0000106 magnetization 
 augmentation part      199.5588804 magnetization 

  free energy =  -0.144122023916E+04  energy without entropy=  -0.144118232761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5527: real time    0.5530
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.69854-17146.64830-17155.40079  -324.80580  -411.41388  -210.52236
  Hartree  2548.44954  2662.92055  2549.86038  -274.43868  -342.71428  -180.99137
  E(xc)   -3987.94006 -3987.45543 -3988.14518    -0.52955    -0.89777     1.88432
  Local    2316.54979  2177.96139  2299.97686   603.08027   763.42354   390.78920
  n-local -2666.36262 -2666.36262 -2666.36262     0.00000     0.00000     0.00000
  augment  1410.13321  1410.13321  1410.13321     0.00000     0.00000     0.00000
  Kinetic 10493.48846 10477.76699 10488.81952     2.63335    -7.74842    -6.66589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.01170   -47.31571   -36.75011     5.93958     0.64919    -5.50609
  in kB     -19.89834   -33.61110   -26.10574     4.21923     0.46116    -3.91130
  external pressure =      -26.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.86 kB
  Total+kin.    -3.467     -13.389      -6.727       6.754       2.201      -3.924


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.22023916 eV

  energy  without entropy=    -1441.18232761  energy(sigma->0) =    -1441.20760198
 
 d Force = 0.1011386E-01[-0.124E+00, 0.145E+00]  d Energy = 0.9947150E-02 0.167E-03
 d Force =-0.3510170E+01[-0.571E+01,-0.131E+01]  d Ewald  =-0.3509994E+01-0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.220239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.821552 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5135: real time    0.5630
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36885.23 KBytes
  max/ min on nodes  :       4666.78       4563.84

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2136: real time   15.4234


--------------------------------------- Iteration   1958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0586
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7439: real time    3.7443
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0657: real time    0.0658
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8758: real time    3.8980

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1619650E-01  (-0.5102961E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5679483 magnetization 

  free energy =  -0.144120399813E+04  energy without entropy=  -0.144116801516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0603
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5841: real time    3.5846
       DOS:  cpu time    0.0022: real time    0.0037
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7211: real time    3.7408

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9296190E-02  (-0.9888346E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5659440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.0435  2.0435  1.8904  1.8904  1.4544  1.3579  1.3579  1.3513  0.9421  0.9421
  1.1058  1.1058  0.9767  0.9767  0.7037  0.7037  0.5347  0.5347  0.5977  0.5977
  0.4415  0.4415  0.2442  0.3086  0.3086  0.3816  0.3816  0.2919  0.2919  0.3427
  0.3427  0.4259  0.4259  0.4252  0.4049  0.4049  0.3769

  free energy =  -0.144121329432E+04  energy without entropy=  -0.144117739986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0608
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3942: real time    3.3946
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0640: real time    0.0641
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5347: real time    3.5542

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4163324E-03  (-0.5539976E-03)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5651481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.0097  2.0097  1.8311  1.8311  1.8779  1.3448  1.3448  1.2630  1.1721  1.1721
  0.9438  0.9438  0.9263  0.9263  0.7490  0.7490  0.5163  0.5163  0.5920  0.5920
  0.4402  0.4402  0.2456  0.3089  0.3089  0.3877  0.3877  0.2953  0.2953  0.4269
  0.4269  0.3600  0.3600  0.3542  0.3542  0.4293  0.4114  0.3875

  free energy =  -0.144121371065E+04  energy without entropy=  -0.144117800846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1958(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0605
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2188: real time    2.2192
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2804: real time    2.3069

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3184313E-04  (-0.6197165E-04)
 number of electron     895.9999903 magnetization 
 augmentation part      199.5651481 magnetization 

  free energy =  -0.144121374250E+04  energy without entropy=  -0.144117807025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0362: real time    0.0363
    FORNL :  cpu time    0.5537: real time    0.5539
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.28204-17145.63123-17149.02748  -327.80157  -399.80097  -213.82566
  Hartree  2546.84813  2663.21092  2554.61377  -274.95199  -335.08296  -181.64090
  E(xc)   -3987.99744 -3987.53471 -3988.20457    -0.39793    -1.01642     1.84275
  Local    2321.89246  2176.68709  2289.19300   606.12047   744.76150   394.09933
  n-local -2666.70756 -2666.70756 -2666.70756     0.00000     0.00000     0.00000
  augment  1410.19280  1410.19280  1410.19280     0.00000     0.00000     0.00000
  Kinetic 10494.08091 10478.59675 10488.28812     2.56403    -7.81312    -6.21622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.60423   -46.81741   -37.28339     5.53301     1.04803    -5.74070
  in kB     -19.60889   -33.25713   -26.48456     3.93042     0.74448    -4.07795
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.78 kB
  Total+kin.    -3.340     -13.110      -6.881       6.613       2.406      -3.878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.21374250 eV

  energy  without entropy=    -1441.17807025  energy(sigma->0) =    -1441.20185175
 
 d Force =-0.6309878E-02[-0.141E+00, 0.128E+00]  d Energy =-0.6496665E-02 0.187E-03
 d Force =-0.3807228E+01[-0.603E+01,-0.159E+01]  d Ewald  =-0.3806980E+01-0.249E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.213742  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.815055 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5219: real time    0.6248
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36883.27 KBytes
  max/ min on nodes  :       4669.17       4562.86

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3582: real time   15.6538


--------------------------------------- Iteration   1959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0589
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7115: real time    3.7120
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8396: real time    3.8629

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3261004E-01  (-0.6069733E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5736562 magnetization 

  free energy =  -0.144118110062E+04  energy without entropy=  -0.144114559868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0595
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.5795: real time    3.5799
       DOS:  cpu time    0.0020: real time    0.8688
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7070: real time    4.5996

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1031080E-01  (-0.1091806E-01)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5699603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.0945  1.9467  1.9467  1.7705  1.6048  1.3293  1.2074  1.2074  1.0433  1.0433
  0.8954  0.8954  0.7453  0.7453  0.7470  0.7470  0.5407  0.5407  0.5971  0.3880
  0.3880  0.2502  0.2502  0.3992  0.3992  0.4579  0.4579  0.4355  0.4355  0.3126
  0.3126  0.3814  0.3814  0.3531  0.3531

  free energy =  -0.144119141142E+04  energy without entropy=  -0.144115575014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.6713
    SETDIJ:  cpu time    0.0246: real time    0.0264
     EDDAV:  cpu time    3.3646: real time    3.3649
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0633
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5125: real time    4.1350

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4544681E-03  (-0.6004638E-03)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5713211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.0867  1.9542  1.9542  1.7760  1.5995  1.3155  1.2236  1.2236  1.0650  1.0650
  0.8542  0.8542  0.8961  0.8961  0.7515  0.7515  0.5459  0.5459  0.4157  0.4157
  0.2437  0.2437  0.3688  0.3688  0.4711  0.4711  0.4966  0.4966  0.4278  0.4278
  0.3334  0.3334  0.3987  0.3987  0.3566  0.3279

  free energy =  -0.144119186589E+04  energy without entropy=  -0.144115641290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1959(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1097
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3576: real time    2.3580
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4636: real time    2.4951

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1500729E-04  (-0.7678570E-04)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5713211 magnetization 

  free energy =  -0.144119188089E+04  energy without entropy=  -0.144115618949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1954: real time    0.1954
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.01004-17144.75241-17142.03052  -329.51273  -388.05947  -216.65104
  Hartree  2545.45306  2663.37231  2559.62224  -274.27462  -327.50063  -181.79615
  E(xc)   -3988.05236 -3987.63153 -3988.28034    -0.27512    -1.12007     1.79633
  Local    2327.11289  2175.65654  2277.52234   606.67723   725.91574   396.42892
  n-local -2667.05912 -2667.05912 -2667.05912     0.00000     0.00000     0.00000
  augment  1410.23046  1410.23046  1410.23046     0.00000     0.00000     0.00000
  Kinetic 10494.62672 10479.43933 10487.83069     2.47408    -7.88962    -5.74522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.32986   -46.37590   -37.79572     5.08884     1.34596    -5.96716
  in kB     -19.41399   -32.94350   -26.84850     3.61490     0.95611    -4.23882
  external pressure =      -26.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.73 kB
  Total+kin.    -3.301     -12.876      -7.020       6.432       2.547      -3.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.19188089 eV

  energy  without entropy=    -1441.15618949  energy(sigma->0) =    -1441.17998376
 
 d Force =-0.2174907E-01[-0.156E+00, 0.113E+00]  d Energy =-0.2186160E-01 0.113E-03
 d Force =-0.4148084E+01[-0.639E+01,-0.191E+01]  d Ewald  =-0.4147794E+01-0.290E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.191881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.793193 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5142: real time    0.5619
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4666.50       4560.05

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4286: real time   17.1119


--------------------------------------- Iteration   1960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0577
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7053: real time    3.7057
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8347: real time    3.8546

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4756224E-01  (-0.5892949E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5775506 magnetization 

  free energy =  -0.144114430365E+04  energy without entropy=  -0.144110669784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0616
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6041: real time    3.6045
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7415: real time    3.7610

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1066021E-01  (-0.1127641E-01)
 number of electron     895.9999879 magnetization 
 augmentation part      199.5752774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.0423  1.9667  1.9667  1.7730  1.5369  1.5369  1.2393  1.2393  1.1581  1.1581
  1.0403  1.0403  0.8039  0.8039  0.7649  0.7649  0.5203  0.5203  0.5760  0.5760
  0.4006  0.4006  0.2461  0.2461  0.4520  0.4520  0.5228  0.5228  0.3397  0.3397
  0.4527  0.4147  0.4147  0.3343  0.3343  0.3408  0.3954  0.3954

  free energy =  -0.144115496386E+04  energy without entropy=  -0.144111762103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0610
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3594: real time    3.3597
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0615: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4892: real time    3.5173

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4616823E-03  (-0.5970039E-03)
 number of electron     895.9999879 magnetization 
 augmentation part      199.5756706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.0048  2.0048  1.8915  1.8915  1.5520  1.5520  1.2111  1.2111  1.1982  1.1982
  1.1436  1.1436  0.8422  0.8422  0.6352  0.6352  0.7374  0.7374  0.5805  0.5805
  0.4358  0.4358  0.2004  0.5321  0.4667  0.4667  0.3422  0.3422  0.2789  0.3392
  0.3392  0.4475  0.4475  0.3357  0.3357  0.3884  0.3884  0.4175  0.3903

  free energy =  -0.144115542554E+04  energy without entropy=  -0.144111816797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1960(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0589
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2384: real time    2.2387
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3080: real time    2.3248

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4977908E-04  (-0.6159697E-04)
 number of electron     895.9999879 magnetization 
 augmentation part      199.5756706 magnetization 

  free energy =  -0.144115547532E+04  energy without entropy=  -0.144111816394E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.83056-17144.02690-17134.40555  -329.87675  -376.25185  -218.87654
  Hartree  2544.35145  2663.40070  2564.96298  -272.66978  -319.58153  -181.63204
  E(xc)   -3988.10689 -3987.74200 -3988.37262    -0.15963    -1.21349     1.74769
  Local    2332.13216  2174.93933  2264.96624   605.00472   706.52890   397.85444
  n-local -2667.37088 -2667.37088 -2667.37088     0.00000     0.00000     0.00000
  augment  1410.25848  1410.25848  1410.25848     0.00000     0.00000     0.00000
  Kinetic 10495.14606 10480.24430 10487.44449     2.38627    -7.93190    -5.27338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.05165   -45.92844   -38.14833     4.68482     1.55013    -6.17983
  in kB     -19.21636   -32.62564   -27.09898     3.32790     1.10115    -4.38989
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.65 kB
  Total+kin.    -3.251     -12.641      -7.051       6.264       2.629      -3.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.15547532 eV

  energy  without entropy=    -1441.11816394  energy(sigma->0) =    -1441.14303820
 
 d Force =-0.3625498E-01[-0.170E+00, 0.977E-01]  d Energy =-0.3640557E-01 0.151E-03
 d Force =-0.4530269E+01[-0.678E+01,-0.228E+01]  d Ewald  =-0.4529958E+01-0.311E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0946


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.155475  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.756788 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5245: real time    0.5791
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36881.16 KBytes
  max/ min on nodes  :       4666.64       4560.33

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2960: real time   15.4886


--------------------------------------- Iteration   1961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0591
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7622: real time    3.7626
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9132

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6006267E-01  (-0.5033725E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5828001 magnetization 

  free energy =  -0.144109536287E+04  energy without entropy=  -0.144105528919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0610
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.5811: real time    3.5816
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7119: real time    3.7390

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9236305E-02  (-0.9927336E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5825081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.0636  2.0636  1.9219  1.9219  1.5330  1.3063  1.3063  1.2620  1.0147  1.0147
  0.8047  0.8047  0.8726  0.8726  0.6832  0.6832  0.5199  0.5199  0.4286  0.4286
  0.5416  0.5416  0.2659  0.3942  0.3942  0.3362  0.3362  0.3142  0.3142  0.4606
  0.4606  0.4757  0.3944  0.3944  0.3830  0.3830

  free energy =  -0.144110459918E+04  energy without entropy=  -0.144106441572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0612
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4346: real time    3.4351
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5740: real time    3.5920

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3938622E-03  (-0.5859594E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5814695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.0722  2.0722  1.8981  1.8981  1.4591  1.2872  1.2872  1.2107  1.2107  0.8080
  0.8080  0.9578  0.8723  0.8723  0.7600  0.7600  0.5223  0.5223  0.5630  0.5630
  0.4432  0.4432  0.4480  0.4480  0.2624  0.4777  0.3386  0.3386  0.3194  0.3194
  0.3823  0.3823  0.3926  0.3926  0.3651  0.3914  0.3914

  free energy =  -0.144110499304E+04  energy without entropy=  -0.144106466411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1961(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0620
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1873: real time    2.1875
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2536: real time    2.2764

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2963468E-04  (-0.6228058E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.5814695 magnetization 

  free energy =  -0.144110502268E+04  energy without entropy=  -0.144106478238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5557: real time    0.5561
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0399: real time    0.0401
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.68696-17143.45876-17126.16779  -328.83442  -364.43786  -220.38440
  Hartree  2543.57076  2663.07647  2571.13639  -269.94802  -312.02361  -181.05818
  E(xc)   -3988.14388 -3987.84764 -3988.46124    -0.05790    -1.29478     1.69915
  Local    2336.83915  2174.80101  2251.00582   600.81804   687.42731   398.20877
  n-local -2667.64891 -2667.64891 -2667.64891     0.00000     0.00000     0.00000
  augment  1410.31928  1410.31928  1410.31928     0.00000     0.00000     0.00000
  Kinetic 10495.65908 10481.00122 10487.14707     2.31847    -7.94494    -4.82061
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.72296   -45.38881   -38.30087     4.29617     1.72612    -6.35527
  in kB     -18.98287   -32.24231   -27.20733     3.05182     1.22616    -4.51452
  external pressure =      -26.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.48 kB
  Total+kin.    -3.151     -12.342      -6.950       6.088       2.700      -3.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.10502268 eV

  energy  without entropy=    -1441.06478238  energy(sigma->0) =    -1441.09160924
 
 d Force =-0.5018163E-01[-0.185E+00, 0.842E-01]  d Energy =-0.5045265E-01 0.271E-03
 d Force =-0.4949587E+01[-0.722E+01,-0.268E+01]  d Ewald  =-0.4949290E+01-0.297E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.105023  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.706335 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5241: real time    0.5819
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36878.91 KBytes
  max/ min on nodes  :       4670.86       4560.47

    ORTHCH:  cpu time    0.2491: real time    0.2491
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3459: real time   15.5630


--------------------------------------- Iteration   1962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0826
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.7457: real time    3.7462
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8762: real time    3.9227

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7285707E-01  (-0.4313045E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5913246 magnetization 

  free energy =  -0.144103213598E+04  energy without entropy=  -0.144098841134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0581
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5650: real time    3.5654
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7021: real time    3.7202

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7879503E-02  (-0.8503866E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5856000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1131  2.1131  1.9492  1.9492  1.5486  1.3931  1.1958  1.1958  1.1113  0.8840
  0.8840  0.9336  0.9336  0.7649  0.7649  0.8722  0.6706  0.6706  0.5183  0.5183
  0.5605  0.5605  0.4297  0.4297  0.4091  0.4091  0.3345  0.3345  0.2936  0.2936
  0.3078  0.4405  0.3666  0.3666  0.4133  0.4018  0.4018  0.3877  0.3877

  free energy =  -0.144104001548E+04  energy without entropy=  -0.144099651919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3223: real time    3.3227
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4534: real time    3.4833

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3196815E-03  (-0.4652417E-03)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5871336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.0995  2.0995  2.0337  1.7094  1.7094  1.2026  1.2026  1.0115  1.0115  0.7762
  0.7762  0.8424  0.8424  0.8567  0.5270  0.5270  0.4642  0.4642  0.6602  0.3404
  0.3404  0.4260  0.4260  0.5461  0.5461  0.5598  0.3591  0.3591  0.3202  0.4230
  0.4118  0.3486  0.3486  0.3546  0.3776

  free energy =  -0.144104033516E+04  energy without entropy=  -0.144099669603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1962(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1199: real time    2.1202
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1909: real time    2.2091

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3041911E-04  (-0.4841055E-04)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5871336 magnetization 

  free energy =  -0.144104036558E+04  energy without entropy=  -0.144099677513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.51878-17143.04042-17117.35388  -326.33059  -352.67776  -221.06095
  Hartree  2543.16075  2662.13352  2577.31649  -266.18370  -304.32552  -179.94808
  E(xc)   -3988.17899 -3987.96147 -3988.56166     0.02619    -1.36187     1.65216
  Local    2341.04751  2175.40443  2236.40494   594.12911   668.14457   397.24683
  n-local -2667.89347 -2667.89347 -2667.89347     0.00000     0.00000     0.00000
  augment  1410.36169  1410.36169  1410.36169     0.00000     0.00000     0.00000
  Kinetic 10496.16386 10481.68958 10486.94066     2.29244    -7.92113    -4.40267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.48891   -44.93762   -38.41671     3.93345     1.85828    -6.51270
  in kB     -18.81661   -31.92181   -27.28963     2.79416     1.32005    -4.62635
  external pressure =      -26.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.35 kB
  Total+kin.    -3.103     -12.108      -6.838       5.910       2.749      -3.667


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.04036558 eV

  energy  without entropy=    -1440.99677513  energy(sigma->0) =    -1441.02583543
 
 d Force =-0.6448559E-01[-0.199E+00, 0.703E-01]  d Energy =-0.6465710E-01 0.172E-03
 d Force =-0.5400962E+01[-0.768E+01,-0.312E+01]  d Ewald  =-0.5400691E+01-0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.040366  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.641678 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5151: real time    0.5781
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36883.12 KBytes
  max/ min on nodes  :       4673.25       4557.23

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.1431: real time   15.3806


--------------------------------------- Iteration   1963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0615
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7550: real time    3.7555
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8831: real time    3.9087

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.8756747E-01  (-0.4345085E-02)
 number of electron     896.0000354 magnetization 
 augmentation part      199.5924090 magnetization 

  free energy =  -0.144095276769E+04  energy without entropy=  -0.144090614563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0605
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5566: real time    3.5572
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6948: real time    3.7209

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7638373E-02  (-0.8192900E-02)
 number of electron     896.0000354 magnetization 
 augmentation part      199.5898800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.0447  1.9725  1.9313  1.9313  1.7381  1.2442  1.2442  1.0513  1.0513  0.8929
  0.8929  0.8391  0.8391  0.7000  0.7000  0.8476  0.5140  0.5140  0.6352  0.6162
  0.3719  0.3719  0.4297  0.4297  0.4839  0.4839  0.4453  0.4453  0.3879  0.3879
  0.3199  0.3199  0.4088  0.4088  0.3566  0.3501  0.3501

  free energy =  -0.144096040607E+04  energy without entropy=  -0.144091384087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.0833
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3906: real time    3.3910
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0632
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5194: real time    3.5653

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2729261E-03  (-0.4677040E-03)
 number of electron     896.0000354 magnetization 
 augmentation part      199.5910317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.1614  1.9661  1.9661  1.8610  1.8610  1.2392  1.2392  0.9735  0.9735  1.0151
  1.0151  0.7297  0.7297  0.9137  0.8528  0.8528  0.6918  0.5144  0.5144  0.3570
  0.3570  0.4787  0.4787  0.5568  0.4176  0.4176  0.4679  0.4679  0.4376  0.4376
  0.4115  0.4115  0.3213  0.3213  0.3538  0.3538  0.3601  0.3483

  free energy =  -0.144096067899E+04  energy without entropy=  -0.144091425432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1963(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0609
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.1335: real time    2.1338
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2041: real time    2.2224

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2135406E-04  (-0.4740166E-04)
 number of electron     896.0000354 magnetization 
 augmentation part      199.5910317 magnetization 

  free energy =  -0.144096070035E+04  energy without entropy=  -0.144091420958E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.25863-17142.75494-17108.02184  -322.31566  -341.03034  -220.80133
  Hartree  2543.07553  2661.12264  2584.00106  -261.26294  -296.84005  -178.30537
  E(xc)   -3988.21678 -3988.08448 -3988.67157     0.09343    -1.41700     1.60267
  Local    2344.76978  2176.21100  2220.77867   584.80841   649.10414   394.85508
  n-local -2668.05834 -2668.05834 -2668.05834     0.00000     0.00000     0.00000
  augment  1410.39470  1410.39470  1410.39470     0.00000     0.00000     0.00000
  Kinetic 10496.66016 10482.23713 10486.79329     2.29663    -7.85966    -4.01950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.26507   -44.56377   -38.41551     3.61987     1.95709    -6.66845
  in kB     -18.65761   -31.65624   -27.28877     2.57141     1.39023    -4.73699
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.21 kB
  Total+kin.    -3.043     -11.928      -6.663       5.744       2.784      -3.615


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.96070035 eV

  energy  without entropy=    -1440.91420958  energy(sigma->0) =    -1440.94520342
 
 d Force =-0.7940183E-01[-0.215E+00, 0.557E-01]  d Energy =-0.7966523E-01 0.263E-03
 d Force =-0.5877332E+01[-0.817E+01,-0.358E+01]  d Ewald  =-0.5877148E+01-0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0959


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.960700  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.562013 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5231: real time    0.5737
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36888.47 KBytes
  max/ min on nodes  :       4670.02       4560.47

    ORTHCH:  cpu time    0.2509: real time    0.2509
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.2168: real time   15.4520


--------------------------------------- Iteration   1964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0577
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.7348: real time    3.7353
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8616: real time    3.8839

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1044995E+00  (-0.4893896E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5973691 magnetization 

  free energy =  -0.144085617952E+04  energy without entropy=  -0.144080782405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0603
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5538: real time    3.5541
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6842: real time    3.7110

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8710601E-02  (-0.9381508E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5955863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2157  2.0092  2.0092  1.9104  1.5549  1.0900  1.0900  1.0423  1.0423  0.8878
  0.8878  0.9189  0.7709  0.7709  0.7377  0.7377  0.5676  0.5676  0.4176  0.4176
  0.4958  0.4958  0.4599  0.4599  0.4847  0.3510  0.3510  0.2827  0.2827  0.2921
  0.3556  0.3556  0.4098  0.4098  0.3612

  free energy =  -0.144086489012E+04  energy without entropy=  -0.144081646285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0603
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3590: real time    3.3595
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.4960: real time    3.5153

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3740311E-03  (-0.4850408E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5953613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.1919  1.9946  1.9946  1.9255  1.5656  1.0685  1.0685  1.0811  1.0811  1.0011
  0.8913  0.8913  0.7257  0.7257  0.7885  0.7885  0.6183  0.6183  0.4686  0.4686
  0.4279  0.4279  0.5070  0.5070  0.2869  0.2869  0.2907  0.3388  0.3388  0.4326
  0.4326  0.3864  0.3864  0.4137  0.4137  0.3585

  free energy =  -0.144086526415E+04  energy without entropy=  -0.144081685869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1964(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0595
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2162: real time    2.2165
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2773: real time    2.3029

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3344796E-04  (-0.5022805E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5953613 magnetization 

  free energy =  -0.144086529760E+04  energy without entropy=  -0.144081692355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.83584-17142.57613-17098.25295  -316.74714  -329.55424  -219.51096
  Hartree  2543.40072  2659.89212  2591.21707  -255.34737  -289.53976  -176.03193
  E(xc)   -3988.24776 -3988.20414 -3988.77799     0.14237    -1.46050     1.55209
  Local    2347.91815  2177.42831  2204.19493   572.99906   630.36105   390.85021
  n-local -2668.14157 -2668.14157 -2668.14157     0.00000     0.00000     0.00000
  augment  1410.42864  1410.42864  1410.42864     0.00000     0.00000     0.00000
  Kinetic 10497.15341 10482.67594 10486.74601     2.31955    -7.76615    -3.67609
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.95573   -44.12831   -38.21733     3.36647     2.04039    -6.81667
  in kB     -18.43786   -31.34691   -27.14800     2.39140     1.44941    -4.84228
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.99 kB
  Total+kin.    -2.901     -11.702      -6.372       5.596       2.817      -3.569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.86529760 eV

  energy  without entropy=    -1440.81692355  energy(sigma->0) =    -1440.84917292
 
 d Force =-0.9520110E-01[-0.231E+00, 0.403E-01]  d Energy =-0.9540275E-01 0.202E-03
 d Force =-0.6370603E+01[-0.867E+01,-0.407E+01]  d Ewald  =-0.6370502E+01-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    1.6585


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.6056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.865298  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.466610 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5205: real time    0.6253
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36898.73 KBytes
  max/ min on nodes  :       4667.91       4562.02

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2490: real time   17.7527


--------------------------------------- Iteration   1965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1274
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7038: real time    3.7042
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8323: real time    3.9225

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1222656E+00  (-0.5350825E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6019343 magnetization 

  free energy =  -0.144074299856E+04  energy without entropy=  -0.144069384638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0647
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5684: real time    3.5688
       DOS:  cpu time    0.0020: real time    0.1018
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7048: real time    3.8270

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9186210E-02  (-0.9749356E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.5962663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.2211  2.0056  2.0056  1.9733  1.5165  1.1768  1.0860  1.0860  1.0372  1.0372
  0.8885  0.8885  0.8697  0.8697  0.7726  0.7726  0.6907  0.6907  0.5680  0.5680
  0.6068  0.4232  0.4232  0.2668  0.2668  0.4940  0.4940  0.3201  0.3201  0.4479
  0.4479  0.3668  0.3668  0.3517  0.3517  0.4388  0.4045  0.4014

  free energy =  -0.144075218477E+04  energy without entropy=  -0.144070306060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.0717
    SETDIJ:  cpu time    0.0241: real time    0.0261
     EDDAV:  cpu time    3.4273: real time    3.4277
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5546: real time    3.5973

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3986973E-03  (-0.4934827E-03)
 number of electron     896.0000010 magnetization 
 augmentation part      199.5987099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.2296  2.0056  2.0056  1.9708  1.5167  1.1291  1.1291  1.1568  1.0366  1.0366
  0.8868  0.8868  0.8961  0.8961  0.7712  0.7712  0.6700  0.6700  0.5802  0.5802
  0.5315  0.5315  0.4323  0.4323  0.5331  0.5331  0.2724  0.2724  0.3020  0.3432
  0.3432  0.3294  0.3716  0.3716  0.4402  0.4402  0.4336  0.4336  0.3916

  free energy =  -0.144075258347E+04  energy without entropy=  -0.144070335138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1965(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0601
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1617: real time    2.1620
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2237: real time    2.2494

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3102440E-04  (-0.4521496E-04)
 number of electron     896.0000010 magnetization 
 augmentation part      199.5987099 magnetization 

  free energy =  -0.144075261449E+04  energy without entropy=  -0.144070335710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.17445-17142.46799-17088.15006  -309.59139  -318.30844  -217.10876
  Hartree  2543.83466  2658.37933  2598.67089  -248.33315  -282.42492  -173.01426
  E(xc)   -3988.28187 -3988.32917 -3988.88821     0.17421    -1.49093     1.50336
  Local    2350.63152  2178.98230  2186.96835   558.55824   612.01783   385.03953
  n-local -2668.14498 -2668.14498 -2668.14498     0.00000     0.00000     0.00000
  augment  1410.45370  1410.45370  1410.45370     0.00000     0.00000     0.00000
  Kinetic 10497.65046 10483.01393 10486.82168     2.34267    -7.64475    -3.38552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.66245   -43.74436   -37.90010     3.15059     2.14880    -6.96565
  in kB     -18.22953   -31.07416   -26.92265     2.23805     1.52642    -4.94810
  external pressure =      -25.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.76 kB
  Total+kin.    -2.746     -11.510      -6.024       5.450       2.875      -3.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.75261449 eV

  energy  without entropy=    -1440.70335710  energy(sigma->0) =    -1440.73619536
 
 d Force =-0.1123731E+00[-0.248E+00, 0.237E-01]  d Energy =-0.1126831E+00 0.310E-03
 d Force =-0.6872247E+01[-0.918E+01,-0.456E+01]  d Ewald  =-0.6872277E+01 0.299E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.752614  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.353927 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5241: real time    0.6168
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36886.64 KBytes
  max/ min on nodes  :       4664.11       4562.30

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.2588: real time   15.7045


--------------------------------------- Iteration   1966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0667
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7812: real time    3.7814
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9133: real time    3.9395

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1419222E+00  (-0.5508256E-02)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6038546 magnetization 

  free energy =  -0.144061066129E+04  energy without entropy=  -0.144056116582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0838
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6349: real time    3.6353
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7690: real time    3.8122

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9775293E-02  (-0.1035056E-01)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6015050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2287  1.9345  1.9345  1.9261  1.3545  1.3545  1.1182  0.9931  0.9931  0.9275
  0.9275  0.7467  0.7467  0.7896  0.7896  0.8009  0.5462  0.5462  0.7090  0.7090
  0.5059  0.5059  0.4229  0.4229  0.2700  0.3068  0.3068  0.3592  0.3592  0.3537
  0.3537  0.4367  0.4367  0.4150  0.4150  0.4174

  free energy =  -0.144062043658E+04  energy without entropy=  -0.144057108583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0614
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3917: real time    3.3920
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5285: real time    3.5480

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3827596E-03  (-0.5273641E-03)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6011939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.2340  2.0107  2.0107  1.8267  1.3807  1.3807  1.1417  0.9387  0.9387  0.9928
  0.9928  0.7544  0.7544  0.7954  0.7954  0.7980  0.5495  0.5495  0.6757  0.6757
  0.5198  0.5198  0.2642  0.4384  0.4384  0.3306  0.3306  0.3250  0.3250  0.4001
  0.4001  0.4422  0.4422  0.4558  0.3954  0.3954  0.4254

  free energy =  -0.144062081934E+04  energy without entropy=  -0.144057136529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1966(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2345: real time    2.2347
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3058: real time    2.3231

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3561207E-04  (-0.5798977E-04)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6011939 magnetization 

  free energy =  -0.144062085495E+04  energy without entropy=  -0.144057147530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.19550-17142.38695-17077.83828  -300.82756  -307.35434  -213.53042
  Hartree  2544.82448  2656.76814  2606.38503  -240.36840  -275.70150  -169.30100
  E(xc)   -3988.32561 -3988.46301 -3989.00634     0.18870    -1.51628     1.45414
  Local    2352.44759  2180.70009  2169.26358   541.65618   594.34800   377.41948
  n-local -2668.08712 -2668.08712 -2668.08712     0.00000     0.00000     0.00000
  augment  1410.48102  1410.48102  1410.48102     0.00000     0.00000     0.00000
  Kinetic 10498.11652 10483.22803 10487.03076     2.33749    -7.48708    -3.14406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.37009   -43.39128   -37.40283     2.98641     2.28881    -7.10186
  in kB     -18.02185   -30.82335   -26.56940     2.12142     1.62587    -5.04487
  external pressure =      -25.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.49 kB
  Total+kin.    -2.566     -11.336      -5.579       5.314       2.960      -3.503


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.62085495 eV

  energy  without entropy=    -1440.57147530  energy(sigma->0) =    -1440.60439507
 
 d Force =-0.1315400E+00[-0.268E+00, 0.526E-02]  d Energy =-0.1317595E+00 0.220E-03
 d Force =-0.7371706E+01[-0.968E+01,-0.506E+01]  d Ewald  =-0.7371879E+01 0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.620855  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.222168 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5319: real time    0.5894
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4662.70       4563.00

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4609: real time   15.6827


--------------------------------------- Iteration   1967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0570
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7944: real time    3.7948
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9211: real time    3.9411

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1610269E+00  (-0.4789975E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.6067306 magnetization 

  free energy =  -0.144045979245E+04  energy without entropy=  -0.144041020268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0586
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6419: real time    3.6422
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.7962

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7843989E-02  (-0.8450247E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.6033917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.2044  2.0728  2.0728  1.7191  1.4010  1.4010  1.2160  1.0002  1.0002  0.9325
  0.9325  0.7473  0.7473  0.8503  0.7651  0.7651  0.7713  0.7713  0.5309  0.5309
  0.6704  0.6704  0.5283  0.4451  0.4451  0.2704  0.3009  0.3009  0.3536  0.3536
  0.4474  0.4474  0.3485  0.3602  0.3602  0.4217  0.4217  0.4250  0.4250

  free energy =  -0.144046763644E+04  energy without entropy=  -0.144041811705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0588
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3957: real time    3.3960
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0600
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5254: real time    3.5505

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3406474E-03  (-0.4198404E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.6034729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.0746  2.0746  2.0456  1.3738  1.3738  1.4099  1.0072  1.0072  1.0839  0.9283
  0.9283  0.9167  0.7490  0.7490  0.7360  0.7360  0.6001  0.6001  0.4778  0.4778
  0.5410  0.5069  0.5069  0.2459  0.3137  0.3137  0.3926  0.3926  0.3157  0.3620
  0.3620  0.4284  0.4284  0.4099  0.3973

  free energy =  -0.144046797709E+04  energy without entropy=  -0.144041836381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1967(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1329: real time    2.1331
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2036: real time    2.2227

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2830988E-04  (-0.4158620E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.6034729 magnetization 

  free energy =  -0.144046800540E+04  energy without entropy=  -0.144041842412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5661: real time    0.5664
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.81672-17142.28585-17067.46023  -290.44708  -296.75436  -208.73151
  Hartree  2546.14216  2654.74791  2614.32827  -231.26170  -269.32429  -164.79943
  E(xc)   -3988.38559 -3988.61396 -3989.13410     0.18300    -1.53430     1.40638
  Local    2353.46594  2182.82430  2151.18592   522.03996   577.41113   367.84917
  n-local -2667.94594 -2667.94594 -2667.94594     0.00000     0.00000     0.00000
  augment  1410.48979  1410.48979  1410.48979     0.00000     0.00000     0.00000
  Kinetic 10498.54867 10483.36449 10487.38336     2.29521    -7.29666    -2.96200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.13318   -43.05075   -36.78440     2.80937     2.50153    -7.23740
  in kB     -17.85356   -30.58146   -26.13010     1.99566     1.77698    -5.14115
  external pressure =      -24.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.22 kB
  Total+kin.    -2.399     -11.167      -5.081       5.143       3.102      -3.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.46800540 eV

  energy  without entropy=    -1440.41842412  energy(sigma->0) =    -1440.45147830
 
 d Force =-0.1529253E+00[-0.290E+00,-0.156E-01]  d Energy =-0.1528496E+00-0.758E-04
 d Force =-0.7857848E+01[-0.102E+02,-0.555E+01]  d Ewald  =-0.7858183E+01 0.335E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.468005  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.069318 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5207: real time    0.5792
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4658.77       4561.45

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3614: real time   15.5820


--------------------------------------- Iteration   1968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0591
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7703: real time    3.7706
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8974: real time    3.9198

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1861805E+00  (-0.5192163E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6072119 magnetization 

  free energy =  -0.144028179662E+04  energy without entropy=  -0.144023108725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0909: real time    0.1305
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6543: real time    3.6547
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8382: real time    3.8788

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8137775E-02  (-0.8741608E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6046296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.0673  2.0673  2.0472  1.5860  1.3220  1.3220  1.1671  1.1671  1.0152  1.0152
  0.9936  0.9936  0.7496  0.7496  0.7555  0.7555  0.5624  0.5624  0.6329  0.6329
  0.5680  0.5680  0.2517  0.3101  0.3101  0.4197  0.4197  0.5228  0.3164  0.3573
  0.3573  0.4173  0.4173  0.4622  0.4306  0.4306  0.3990

  free energy =  -0.144028993440E+04  energy without entropy=  -0.144023917025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0598
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4400: real time    3.4403
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5673: real time    3.5941

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3455841E-03  (-0.4712665E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6059119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.0638  2.0638  2.0636  1.4411  1.3243  1.3243  1.2486  1.1218  1.1218  0.9926
  0.9926  0.9411  0.7447  0.7447  0.7936  0.7936  0.6152  0.6152  0.5880  0.5880
  0.5939  0.5939  0.4883  0.4883  0.3083  0.3083  0.2806  0.4384  0.4384  0.3178
  0.3907  0.3907  0.3589  0.3589  0.3821  0.4391  0.4391  0.4511

  free energy =  -0.144029027998E+04  energy without entropy=  -0.144023964380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1968(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0604
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1959: real time    2.1962
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2667: real time    2.2849

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3130415E-04  (-0.4805831E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6059119 magnetization 

  free energy =  -0.144029031129E+04  energy without entropy=  -0.144023957809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.95690-17142.11439-17057.17192  -278.45806  -286.57304  -202.68977
  Hartree  2547.84933  2652.81108  2622.52597  -221.22684  -263.35153  -159.66677
  E(xc)   -3988.45798 -3988.77308 -3989.26833     0.16187    -1.54578     1.36076
  Local    2353.68912  2184.88425  2132.95182   499.99727   561.34883   356.49130
  n-local -2667.79347 -2667.79347 -2667.79347     0.00000     0.00000     0.00000
  augment  1410.50371  1410.50371  1410.50371     0.00000     0.00000     0.00000
  Kinetic 10498.97942 10483.46455 10487.94069     2.18298    -7.07347    -2.84978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.81824   -42.64883   -35.94300     2.65722     2.80501    -7.35425
  in kB     -17.62984   -30.29594   -25.53241     1.88758     1.99256    -5.22415
  external pressure =      -24.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.85 kB
  Total+kin.    -2.149     -10.949      -4.458       4.963       3.309      -3.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.29031129 eV

  energy  without entropy=    -1440.23957809  energy(sigma->0) =    -1440.27340022
 
 d Force =-0.1774348E+00[-0.316E+00,-0.387E-01]  d Energy =-0.1776941E+00 0.259E-03
 d Force =-0.8319585E+01[-0.106E+02,-0.601E+01]  d Ewald  =-0.8320092E+01 0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.290311  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.891624 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5303: real time    0.5853
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4660.17       4559.06

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5140: real time   15.7463


--------------------------------------- Iteration   1969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1277
    SETDIJ:  cpu time    0.0254: real time    0.0302
     EDDAV:  cpu time    3.7853: real time    3.7857
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9124: real time    4.0091

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2144695E+00  (-0.5584162E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6135891 magnetization 

  free energy =  -0.144007581051E+04  energy without entropy=  -0.144002272572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6356: real time    3.6359
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7645: real time    3.7955

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8147295E-02  (-0.8746011E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6086323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.1474  1.9243  1.9243  1.5669  1.3289  1.3289  1.1843  1.1843  1.0170  1.0170
  0.7254  0.7254  0.8031  0.8031  0.7593  0.7593  0.5389  0.5389  0.5220  0.5220
  0.3181  0.3181  0.5714  0.4990  0.4990  0.2777  0.4072  0.4072  0.3429  0.3907
  0.3907  0.4640  0.4566  0.3986  0.4078

  free energy =  -0.144008395780E+04  energy without entropy=  -0.144003087146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0791
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4359: real time    3.4366
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5722: real time    3.6103

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3614139E-03  (-0.4683084E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6088080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1680  1.8418  1.8418  1.7238  1.3503  1.3503  1.2825  1.2825  0.9948  0.9948
  0.7890  0.7890  0.8344  0.7326  0.7326  0.6598  0.6598  0.4825  0.4825  0.6709
  0.5358  0.5358  0.2977  0.2977  0.5320  0.3004  0.4060  0.4060  0.4785  0.4540
  0.4540  0.3882  0.3882  0.3499  0.4318  0.3914

  free energy =  -0.144008431921E+04  energy without entropy=  -0.144003113644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1969(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0861
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    2.2225: real time    2.2226
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2855: real time    2.3372

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2508076E-04  (-0.5472932E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6088080 magnetization 

  free energy =  -0.144008434430E+04  energy without entropy=  -0.144003129180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.53759-17141.82221-17047.13752  -264.88923  -276.87647  -195.40910
  Hartree  2549.59635  2651.16555  2630.46554  -210.30930  -257.80541  -153.72977
  E(xc)   -3988.55561 -3988.95394 -3989.41693     0.12434    -1.55624     1.31617
  Local    2353.32601  2186.55161  2115.19219   475.58172   546.24424   343.15706
  n-local -2667.61442 -2667.61442 -2667.61442     0.00000     0.00000     0.00000
  augment  1410.50646  1410.50646  1410.50646     0.00000     0.00000     0.00000
  Kinetic 10499.40282 10483.55228 10488.68108     2.01861    -6.79804    -2.80206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.50746   -42.24615   -34.95508     2.52613     3.20807    -7.46770
  in kB     -17.40907   -30.00990   -24.83063     1.79446     2.27888    -5.30474
  external pressure =      -24.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.46 kB
  Total+kin.    -1.874     -10.726      -3.766       4.773       3.587      -3.455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.08434430 eV

  energy  without entropy=    -1440.03129180  energy(sigma->0) =    -1440.06666013
 
 d Force =-0.2057235E+00[-0.346E+00,-0.659E-01]  d Energy =-0.2059670E+00 0.244E-03
 d Force =-0.8745134E+01[-0.110E+02,-0.644E+01]  d Ewald  =-0.8745840E+01 0.706E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.084344  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.685657 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5301: real time    0.5829
    FEWALD:  cpu time    0.0081: real time    0.0116

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4656.80       4557.38

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4828: real time   15.8426


--------------------------------------- Iteration   1970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0643
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7358: real time    3.7362
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.8902

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2455504E+00  (-0.4709505E-02)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6135360 magnetization 

  free energy =  -0.143983876886E+04  energy without entropy=  -0.143978200988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0593
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6317: real time    3.6323
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.7863

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7152512E-02  (-0.7744772E-02)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6100972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.1729  1.8881  1.8881  1.7090  1.4675  1.4675  1.2027  1.2027  1.0219  1.0219
  0.7033  0.7033  0.8903  0.8025  0.8025  0.7837  0.7837  0.5465  0.5465  0.3182
  0.3182  0.6203  0.4958  0.4958  0.5417  0.5417  0.5512  0.3741  0.3741  0.3180
  0.4600  0.4600  0.3416  0.3613  0.3843  0.3843  0.4374  0.4374

  free energy =  -0.143984592137E+04  energy without entropy=  -0.143978922713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0590
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.3924: real time    3.3927
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5252: real time    3.5474

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2887577E-03  (-0.4209820E-03)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6109900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.1692  1.9281  1.9281  1.7213  1.4757  1.4757  1.2334  1.2334  1.0068  1.0068
  0.7354  0.7354  0.9259  0.8567  0.8567  0.7708  0.7708  0.5638  0.5638  0.5970
  0.5970  0.3232  0.3232  0.5864  0.3959  0.3959  0.5513  0.4876  0.4876  0.2979
  0.3886  0.3886  0.3413  0.3905  0.3905  0.4441  0.4441  0.4156  0.3701

  free energy =  -0.143984621013E+04  energy without entropy=  -0.143978935661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1970(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0627
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1740: real time    2.1742
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2470: real time    2.2656

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2512692E-04  (-0.4392282E-04)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6109900 magnetization 

  free energy =  -0.143984623525E+04  energy without entropy=  -0.143978941665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5602: real time    0.5603
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.48434-17141.36043-17037.52871  -249.79127  -267.73132  -186.92098
  Hartree  2552.00014  2649.45909  2638.73786  -198.50417  -252.72796  -147.23678
  E(xc)   -3988.68535 -3989.15490 -3989.58102     0.07200    -1.56889     1.27240
  Local    2351.80354  2188.26354  2097.59033   448.83472   532.19192   328.14234
  n-local -2667.42277 -2667.42277 -2667.42277     0.00000     0.00000     0.00000
  augment  1410.51474  1410.51474  1410.51474     0.00000     0.00000     0.00000
  Kinetic 10499.86939 10483.62552 10489.60457     1.80583    -6.44920    -2.81843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.03613   -41.70668   -33.71647     2.41711     3.71455    -7.56145
  in kB     -17.07426   -29.62668   -23.95077     1.71701     2.63866    -5.37134
  external pressure =      -23.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -4.93 kB
  Total+kin.    -1.456     -10.402      -2.932       4.574       3.936      -3.447


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.84623525 eV

  energy  without entropy=    -1439.78941665  energy(sigma->0) =    -1439.82729572
 
 d Force =-0.2379101E+00[-0.379E+00,-0.966E-01]  d Energy =-0.2381090E+00 0.199E-03
 d Force =-0.9122850E+01[-0.114E+02,-0.683E+01]  d Ewald  =-0.9123734E+01 0.884E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.846235  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.447548 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5299: real time    0.6684
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4653.56       4558.08

    ORTHCH:  cpu time    0.2564: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3490: real time   15.6393


--------------------------------------- Iteration   1971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0562
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6956: real time    3.6959
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8219: real time    3.8420

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2813235E+00  (-0.4304800E-02)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6175922 magnetization 

  free energy =  -0.143956488666E+04  energy without entropy=  -0.143950363931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6597: real time    3.6600
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7961: real time    3.8142

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7149333E-02  (-0.7778502E-02)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6147184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1718  2.1718  1.7950  1.6674  1.5860  1.5860  1.0514  1.0514  0.8782  0.8782
  0.8492  0.8196  0.8196  0.7816  0.7816  0.7143  0.5381  0.5381  0.5857  0.5857
  0.4421  0.4421  0.4647  0.4647  0.3225  0.3225  0.4938  0.4938  0.3255  0.3255
  0.3687  0.3687  0.3641  0.3979  0.4152  0.4605

  free energy =  -0.143957203600E+04  energy without entropy=  -0.143951081284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3762: real time    3.3765
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5046: real time    3.5304

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2837507E-03  (-0.4113569E-03)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6161454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2071  2.2071  1.8594  1.6687  1.5919  1.5919  1.0606  1.0606  0.9063  0.9063
  0.8124  0.8124  0.8481  0.7793  0.7793  0.6042  0.6042  0.5416  0.5416  0.6530
  0.4483  0.4483  0.4962  0.4962  0.3232  0.3232  0.5050  0.4846  0.4846  0.3032
  0.3782  0.3782  0.3408  0.4220  0.4220  0.3643  0.3762

  free energy =  -0.143957231975E+04  energy without entropy=  -0.143951111766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1971(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0592
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.1620: real time    2.1622
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2313: real time    2.2488

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3161358E-04  (-0.4387690E-04)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6161454 magnetization 

  free energy =  -0.143957235136E+04  energy without entropy=  -0.143951118860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5633: real time    0.5634
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.73006-17140.68770-17028.51476  -233.23785  -259.20392  -177.28507
  Hartree  2554.55609  2647.52784  2646.54597  -185.78131  -248.34795  -139.94225
  E(xc)   -3988.84336 -3989.37653 -3989.76115     0.00583    -1.58027     1.22789
  Local    2349.50135  2190.03080  2080.97060   419.79000   519.51900   311.28145
  n-local -2667.27737 -2667.27737 -2667.27737     0.00000     0.00000     0.00000
  augment  1410.51638  1410.51638  1410.51638     0.00000     0.00000     0.00000
  Kinetic 10500.41262 10483.77377 10490.77427     1.55264    -6.04840    -2.88935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.49583   -41.12428   -32.37753     2.32931     4.33846    -7.60732
  in kB     -16.69045   -29.21297   -22.99965     1.65465     3.08186    -5.40392
  external pressure =      -22.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.36 kB
  Total+kin.    -0.964     -10.042      -2.060       4.368       4.365      -3.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.57235136 eV

  energy  without entropy=    -1439.51118860  energy(sigma->0) =    -1439.55196377
 
 d Force =-0.2737749E+00[-0.416E+00,-0.131E+00]  d Energy =-0.2738839E+00 0.109E-03
 d Force =-0.9440207E+01[-0.117E+02,-0.716E+01]  d Ewald  =-0.9441246E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.572351  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.173664 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5268: real time    0.5784
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4651.73       4562.44

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2991: real time   15.4910


--------------------------------------- Iteration   1972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0587
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7298: real time    3.7302
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8554: real time    3.8780

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3207292E+00  (-0.4884445E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6235057 magnetization 

  free energy =  -0.143925159056E+04  energy without entropy=  -0.143918615264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0624
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.6641: real time    3.6644
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7954: real time    3.8237

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7461763E-02  (-0.8124072E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6198741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2653  2.2653  1.7672  1.7672  1.6018  1.6018  1.1073  1.1073  0.9855  0.9855
  0.8955  0.7419  0.7419  0.8048  0.8048  0.8258  0.8258  0.5802  0.5802  0.4188
  0.4188  0.6226  0.4550  0.4550  0.5665  0.4695  0.4695  0.2710  0.4942  0.3167
  0.3699  0.3699  0.3510  0.4415  0.4415  0.3856  0.3856  0.4199  0.3882

  free energy =  -0.143925905233E+04  energy without entropy=  -0.143919368864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0621
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4511: real time    3.4514
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5803: real time    3.6090

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3147277E-03  (-0.4224377E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6207088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.1718  2.1718  1.8935  1.7160  1.2302  1.2302  1.1334  1.1334  0.9555  0.9555
  1.0049  0.7610  0.7610  0.7877  0.7877  0.5775  0.5775  0.6071  0.5374  0.5374
  0.3128  0.3128  0.3979  0.3979  0.4628  0.4628  0.4951  0.4951  0.2956  0.3383
  0.3383  0.3501  0.4408  0.4045  0.4045

  free energy =  -0.143925936705E+04  energy without entropy=  -0.143919398592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1972(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0592
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1268: real time    2.1270
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1978: real time    2.2139

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1933370E-04  (-0.4102092E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6207088 magnetization 

  free energy =  -0.143925938639E+04  energy without entropy=  -0.143919396062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5672: real time    0.5673
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.21680-17139.76950-17020.25899  -215.32734  -251.35970  -166.58957
  Hartree  2557.48557  2646.34527  2654.04828  -172.36493  -244.41158  -132.17261
  E(xc)   -3989.04061 -3989.62357 -3989.95529    -0.07534    -1.59184     1.17839
  Local    2346.22489  2190.92137  2065.49170   388.77584   508.01464   292.95023
  n-local -2667.14903 -2667.14903 -2667.14903     0.00000     0.00000     0.00000
  augment  1410.52583  1410.52583  1410.52583     0.00000     0.00000     0.00000
  Kinetic 10501.02383 10483.97974 10492.09684     1.28671    -5.59436    -2.99826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.77780   -40.40137   -30.83213     2.29494     5.05716    -7.63182
  in kB     -16.18039   -28.69945   -21.90186     1.63023     3.59240    -5.42133
  external pressure =      -22.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -3.66 kB
  Total+kin.    -0.319      -9.577      -1.075       4.180       4.857      -3.395


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.25938639 eV

  energy  without entropy=    -1439.19396062  energy(sigma->0) =    -1439.23757780
 
 d Force =-0.3127773E+00[-0.456E+00,-0.169E+00]  d Energy =-0.3129650E+00 0.188E-03
 d Force =-0.9686138E+01[-0.119E+02,-0.742E+01]  d Ewald  =-0.9687328E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.259386  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.860699 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5268: real time    0.5834
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4653.14       4559.62

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3763: real time   15.5866


--------------------------------------- Iteration   1973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0568
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7443: real time    3.7447
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8700: real time    3.8910

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3641503E+00  (-0.5347511E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6298611 magnetization 

  free energy =  -0.143889521671E+04  energy without entropy=  -0.143882705985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0588
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6536: real time    3.6539
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7829: real time    3.8076

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8467072E-02  (-0.9056553E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6297736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1538  2.1538  1.8996  1.7207  1.3460  1.3460  1.1274  1.0492  1.0492  0.9478
  0.9478  0.7984  0.7984  0.7925  0.7925  0.6941  0.6941  0.5702  0.5702  0.4399
  0.4399  0.6047  0.3589  0.3589  0.5563  0.2655  0.4886  0.4886  0.4495  0.4495
  0.3269  0.3269  0.3308  0.4273  0.4095  0.4095  0.3602

  free energy =  -0.143890368378E+04  energy without entropy=  -0.143883564483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0597
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4202: real time    3.4205
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5589: real time    3.5758

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3336125E-03  (-0.4747105E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6287043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1160  2.1160  1.8758  1.8758  1.3644  1.3644  1.0348  1.0348  1.0579  1.0579
  0.9105  0.9105  0.8230  0.8230  0.8746  0.7373  0.7373  0.5693  0.5693  0.6226
  0.4301  0.4301  0.4590  0.4590  0.5458  0.4811  0.4811  0.3755  0.3755  0.2845
  0.3263  0.3263  0.3318  0.4179  0.4179  0.3612  0.4041  0.4041

  free energy =  -0.143890401739E+04  energy without entropy=  -0.143883587791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1973(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0612
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2177: real time    2.2180
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2894: real time    2.3074

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3415626E-04  (-0.5112204E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6287043 magnetization 

  free energy =  -0.143890405155E+04  energy without entropy=  -0.143883597682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17204.89756-17138.58269-17012.91498  -196.18414  -244.26016  -154.95028
  Hartree  2560.26662  2645.09664  2661.44875  -158.22422  -241.05965  -123.92577
  E(xc)   -3989.28018 -3989.89323 -3990.16684    -0.16735    -1.60546     1.12420
  Local    2342.51089  2191.78319  2051.08803   355.87687   497.88739   273.28783
  n-local -2667.14489 -2667.14489 -2667.14489     0.00000     0.00000     0.00000
  augment  1410.53883  1410.53883  1410.53883     0.00000     0.00000     0.00000
  Kinetic 10501.78438 10484.27841 10493.63241     1.01083    -5.09835    -3.13894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.85339   -39.55521   -29.15016     2.31199     5.86376    -7.60295
  in kB     -15.52373   -28.09836   -20.70706     1.64234     4.16537    -5.40082
  external pressure =      -21.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -2.85 kB
  Total+kin.     0.497      -9.020      -0.024       4.012       5.408      -3.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.90405155 eV

  energy  without entropy=    -1438.83597682  energy(sigma->0) =    -1438.88135997
 
 d Force =-0.3551364E+00[-0.500E+00,-0.210E+00]  d Energy =-0.3553348E+00 0.198E-03
 d Force =-0.9848909E+01[-0.121E+02,-0.761E+01]  d Ewald  =-0.9850224E+01 0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.904052  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.505364 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5287: real time    0.5779
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4651.31       4564.12

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4440: real time   15.6364


--------------------------------------- Iteration   1974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0604
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8040: real time    3.8043
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9320: real time    3.9553

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4100992E+00  (-0.6622534E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6411612 magnetization 

  free energy =  -0.143849391818E+04  energy without entropy=  -0.143842595315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0697
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6849: real time    3.6852
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8212: real time    3.8476

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9765958E-02  (-0.1038106E-01)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6371651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0794  2.0794  1.8284  1.5859  1.3290  1.3290  1.0460  1.0460  0.9750  0.9750
  0.8215  0.8215  0.8021  0.8021  0.6955  0.6955  0.7701  0.5534  0.5534  0.4595
  0.4595  0.4026  0.4026  0.4976  0.4976  0.3018  0.3018  0.3435  0.3435  0.3295
  0.3977  0.3977  0.4976  0.4622  0.4622

  free energy =  -0.143850368414E+04  energy without entropy=  -0.143843578122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0621
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5140: real time    3.5143
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6522: real time    3.6710

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4627817E-03  (-0.5824898E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6379200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.0894  2.0894  1.8296  1.6293  1.3150  1.3150  1.0966  1.0966  1.0524  1.0524
  0.8338  0.8338  0.8031  0.8031  0.8204  0.6823  0.6823  0.5572  0.5572  0.5107
  0.5107  0.4658  0.4658  0.3646  0.3646  0.3229  0.3229  0.5175  0.4771  0.4771
  0.3151  0.3151  0.3357  0.3979  0.3979  0.4183

  free energy =  -0.143850414692E+04  energy without entropy=  -0.143843605868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1974(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0585
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2760: real time    2.2762
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3459: real time    2.3622

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.8942654E-05  (-0.6771335E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6379200 magnetization 

  free energy =  -0.143850415587E+04  energy without entropy=  -0.143843615485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.73966-17137.11707-17006.62106  -175.95773  -237.96284  -142.51040
  Hartree  2563.69286  2644.24340  2668.01666  -143.54474  -238.41912  -115.35340
  E(xc)   -3989.57450 -3990.19963 -3990.41101    -0.26664    -1.62226     1.06102
  Local    2337.44696  2192.05190  2038.59569   321.43060   489.29193   252.58859
  n-local -2667.21398 -2667.21398 -2667.21398     0.00000     0.00000     0.00000
  augment  1410.51707  1410.51707  1410.51707     0.00000     0.00000     0.00000
  Kinetic 10502.62403 10484.66744 10495.35999     0.72312    -4.57339    -3.29555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.87870   -38.68235   -27.38811     2.38460     6.71431    -7.50974
  in kB     -14.83135   -27.47832   -19.45537     1.69392     4.76957    -5.33461
  external pressure =      -20.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -2.00 kB
  Total+kin.     1.372      -8.440       1.054       3.868       5.985      -3.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.50415587 eV

  energy  without entropy=    -1438.43615485  energy(sigma->0) =    -1438.48148886
 
 d Force =-0.3998405E+00[-0.546E+00,-0.254E+00]  d Energy =-0.3998957E+00 0.552E-04
 d Force =-0.9916112E+01[-0.121E+02,-0.770E+01]  d Ewald  =-0.9917529E+01 0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.504156  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.105468 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5135: real time    0.5619
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4645.69       4568.48

    ORTHCH:  cpu time    0.2508: real time    0.2508
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6634: real time   15.8603


--------------------------------------- Iteration   1975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0567
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7110: real time    3.7114
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8605

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4570474E+00  (-0.7419867E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6508376 magnetization 

  free energy =  -0.143804709955E+04  energy without entropy=  -0.143798249506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0609
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6226: real time    3.6231
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.7812

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1097354E-01  (-0.1164319E-01)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6457874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.2188  2.0979  1.7692  1.7692  1.3386  1.3386  1.0973  1.0973  1.0857  1.0857
  0.8347  0.8347  0.8067  0.8067  0.8209  0.7327  0.7327  0.5745  0.5745  0.5387
  0.5387  0.2424  0.4469  0.4469  0.3594  0.3594  0.3167  0.3825  0.3825  0.4808
  0.4808  0.4999  0.3493  0.4764  0.3914  0.3914  0.4112  0.4112

  free energy =  -0.143805807309E+04  energy without entropy=  -0.143799343339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0755
    SETDIJ:  cpu time    0.0242: real time    0.0260
     EDDAV:  cpu time    3.3474: real time    3.3478
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4969: real time    3.5219

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4822563E-03  (-0.6075438E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6468776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.2138  2.0921  1.7739  1.7739  1.3323  1.3323  1.0941  1.0941  1.1120  1.1120
  0.8399  0.8399  0.8661  0.7947  0.7947  0.7461  0.7461  0.5827  0.5827  0.4578
  0.4578  0.5482  0.5482  0.2700  0.2700  0.3552  0.3552  0.4218  0.4218  0.5311
  0.4644  0.4644  0.3840  0.3840  0.3520  0.3868  0.3868  0.4576  0.4576

  free energy =  -0.143805855534E+04  energy without entropy=  -0.143799414283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1975(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0722: real time    0.1221
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.2434: real time    2.2436
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3429: real time    2.3910

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4638997E-04  (-0.6481214E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6468776 magnetization 

  free energy =  -0.143805860173E+04  energy without entropy=  -0.143799404986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.72360-17135.37706-17001.49917  -154.82350  -232.51954  -129.43369
  Hartree  2567.08790  2643.50287  2674.50511  -128.44664  -236.18733  -106.41724
  E(xc)   -3989.92446 -3990.54328 -3990.68736    -0.37010    -1.63876     0.98832
  Local    2331.73442  2192.03661  2027.34800   285.75803   481.98266   230.97306
  n-local -2667.38416 -2667.38416 -2667.38416     0.00000     0.00000     0.00000
  augment  1410.44892  1410.44892  1410.44892     0.00000     0.00000     0.00000
  Kinetic 10503.60147 10485.21589 10497.32433     0.42459    -4.04594    -3.47212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.79098   -37.73168   -25.57581     2.54238     7.59109    -7.36168
  in kB     -14.05869   -26.80301   -18.16799     1.80600     5.39239    -5.22943
  external pressure =      -19.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -1.10 kB
  Total+kin.     2.348      -7.798       2.140       3.775       6.576      -3.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.05860173 eV

  energy  without entropy=    -1437.99404986  energy(sigma->0) =    -1438.03708444
 
 d Force =-0.4454521E+00[-0.592E+00,-0.299E+00]  d Energy =-0.4455541E+00 0.102E-03
 d Force =-0.9876546E+01[-0.121E+02,-0.768E+01]  d Ewald  =-0.9878035E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0954


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.058602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.659914 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5123: real time    0.5597
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4646.53       4567.50

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3569: real time   15.5910


--------------------------------------- Iteration   1976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0575
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6819: real time    3.6824
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8336

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4997565E+00  (-0.5381256E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6585141 magnetization 

  free energy =  -0.143755879888E+04  energy without entropy=  -0.143750074528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0707
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6510: real time    3.6514
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7897: real time    3.8202

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8177067E-02  (-0.8885319E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6585468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.3883  1.9952  1.6571  1.6571  1.3363  1.3363  1.1034  1.1034  1.0902  1.0902
  0.8275  0.8275  0.7958  0.7958  0.6164  0.6164  0.6641  0.5234  0.5234  0.5902
  0.5902  0.4461  0.4461  0.2631  0.2631  0.4960  0.4960  0.3785  0.3785  0.4485
  0.4485  0.3851  0.3851  0.3678  0.3678  0.4107

  free energy =  -0.143756697594E+04  energy without entropy=  -0.143750889287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0643
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4251: real time    3.4255
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0651: real time    0.0651
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5592: real time    3.5878

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3199154E-03  (-0.5279269E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6586659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.3914  1.9926  1.7536  1.7536  1.4384  1.2278  1.2278  1.0078  1.0078  0.9675
  0.9675  0.8478  0.8478  0.8321  0.6392  0.6392  0.6492  0.6492  0.6932  0.4541
  0.4541  0.5655  0.2749  0.2749  0.4708  0.4708  0.3561  0.3561  0.3239  0.4904
  0.4532  0.4532  0.3922  0.3922  0.4202  0.3899  0.3899

  free energy =  -0.143756729586E+04  energy without entropy=  -0.143750934568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1976(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0604
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1824: real time    2.1827
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2529: real time    2.2700

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9159994E-05  (-0.5620389E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.6586659 magnetization 

  free energy =  -0.143756730502E+04  energy without entropy=  -0.143750930904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5632: real time    0.5633
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.84812-17133.38378-16997.64695  -132.98017  -227.97578  -115.90222
  Hartree  2570.70348  2643.19130  2680.12735  -112.89411  -234.62095   -97.46470
  E(xc)   -3990.32553 -3990.91647 -3990.99321    -0.47421    -1.65653     0.90487
  Local    2325.17114  2191.50597  2018.33570   248.99716   476.24662   208.97656
  n-local -2667.71277 -2667.71277 -2667.71277     0.00000     0.00000     0.00000
  augment  1410.37679  1410.37679  1410.37679     0.00000     0.00000     0.00000
  Kinetic 10504.66203 10485.89659 10499.53464     0.11379    -3.53068    -3.65556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.60446   -36.67384   -23.60994     2.76246     8.46269    -7.14105
  in kB     -13.21583   -26.05156   -16.77151     1.96234     6.01154    -5.07271
  external pressure =      -18.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -0.12 kB
  Total+kin.     3.412      -7.075       3.311       3.718       7.161      -3.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.56730502 eV

  energy  without entropy=    -1437.50930904  energy(sigma->0) =    -1437.54797303
 
 d Force =-0.4908568E+00[-0.638E+00,-0.344E+00]  d Energy =-0.4912967E+00 0.440E-03
 d Force =-0.9719670E+01[-0.119E+02,-0.755E+01]  d Ewald  =-0.9721199E+01 0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.567305  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.168618 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5118: real time    0.5637
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4642.45       4572.28

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3295: real time   15.5451


--------------------------------------- Iteration   1977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0590
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7578: real time    3.7581
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    3.9093

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5445713E+00  (-0.5438468E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6744350 magnetization 

  free energy =  -0.143702272455E+04  energy without entropy=  -0.143697313637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0603
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6308: real time    3.6313
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7660: real time    3.7899

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8861527E-02  (-0.9516651E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6730623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.4067  1.9529  1.8500  1.8500  1.5097  1.2657  1.2657  1.0702  1.0702  0.9674
  0.9674  0.9306  0.9306  0.8322  0.5851  0.5851  0.6865  0.6865  0.7326  0.4899
  0.4899  0.4496  0.4496  0.5477  0.2588  0.5133  0.4792  0.4792  0.3732  0.3732
  0.3036  0.3036  0.3504  0.3504  0.4014  0.4014  0.3704  0.3858  0.4380

  free energy =  -0.143703158608E+04  energy without entropy=  -0.143698198328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2997: real time    3.3001
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time    3.4388: real time    3.4627

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3637550E-03  (-0.4955258E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6726586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.2527  2.1450  1.9403  1.4580  1.3177  1.3177  1.1169  1.1169  1.0165  1.0165
  1.0600  0.7322  0.7322  0.5154  0.5154  0.6643  0.6643  0.5911  0.5911  0.6113
  0.4151  0.4151  0.3681  0.3681  0.3049  0.3049  0.4653  0.4653  0.3302  0.3302
  0.3922  0.3922  0.4013  0.4000  0.4000

  free energy =  -0.143703194984E+04  energy without entropy=  -0.143698234572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1977(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0847
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2044: real time    2.2047
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2639: real time    2.3161

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2641943E-04  (-0.5402510E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6726586 magnetization 

  free energy =  -0.143703197625E+04  energy without entropy=  -0.143698232423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.12715-17131.17637-16995.14075  -110.64781  -224.36841  -102.11072
  Hartree  2574.66628  2643.28557  2684.62522   -97.19834  -233.61819   -88.45134
  E(xc)   -3990.77099 -3991.30826 -3991.32262    -0.57591    -1.67453     0.80776
  Local    2317.64878  2190.50891  2011.90251   211.67907   472.03150   186.77636
  n-local -2668.23756 -2668.23756 -2668.23756     0.00000     0.00000     0.00000
  augment  1410.31235  1410.31235  1410.31235     0.00000     0.00000     0.00000
  Kinetic 10505.84721 10486.76492 10502.02684    -0.20541    -3.04094    -3.83332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.29256   -35.48192   -21.46549     3.05161     9.32943    -6.81127
  in kB     -12.28391   -25.20487   -15.24819     2.16773     6.62724    -4.83844
  external pressure =      -17.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      0.97 kB
  Total+kin.     4.582      -6.251       4.588       3.707       7.739      -2.920


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.03197625 eV

  energy  without entropy=    -1436.98232423  energy(sigma->0) =    -1437.01542558
 
 d Force =-0.5348331E+00[-0.683E+00,-0.387E+00]  d Energy =-0.5353288E+00 0.496E-03
 d Force =-0.9433156E+01[-0.116E+02,-0.729E+01]  d Ewald  =-0.9434700E+01 0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0068
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.031976  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.633289 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5223: real time    0.6108
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4642.17       4574.81

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.2878: real time   15.5518


--------------------------------------- Iteration   1978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0567
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7313: real time    3.7317
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.8805

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5869373E+00  (-0.6270975E-02)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6913382 magnetization 

  free energy =  -0.143644501251E+04  energy without entropy=  -0.143640396569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0594
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5936: real time    3.5941
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7225: real time    3.7496

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1064208E-01  (-0.1120921E-01)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6922780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.3032  2.1219  2.1219  1.5203  1.3261  1.3261  1.1378  1.1378  0.9965  0.9965
  1.0325  0.8118  0.8118  0.5417  0.5417  0.7704  0.6709  0.6709  0.6048  0.5093
  0.5093  0.4628  0.4628  0.3003  0.3003  0.4014  0.4014  0.4449  0.4449  0.3372
  0.3372  0.4647  0.3991  0.3991  0.3678  0.3953  0.4340

  free energy =  -0.143645565458E+04  energy without entropy=  -0.143641451470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0588
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4155: real time    3.4159
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5538: real time    3.5710

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4577378E-03  (-0.6050885E-03)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6912003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.3050  2.1201  2.1201  1.5213  1.3293  1.3293  1.1118  1.1118  1.0898  0.9936
  0.9936  0.8927  0.8927  0.5539  0.5539  0.7544  0.6970  0.6970  0.4800  0.4800
  0.5950  0.4075  0.4075  0.4533  0.4533  0.4924  0.4924  0.4439  0.4439  0.3148
  0.3148  0.3846  0.3846  0.3209  0.3460  0.3460  0.3856  0.3856

  free energy =  -0.143645611232E+04  energy without entropy=  -0.143641531420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1978(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0703
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2148: real time    2.2152
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2881: real time    2.3125

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3444977E-04  (-0.5976307E-04)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6912003 magnetization 

  free energy =  -0.143645614677E+04  energy without entropy=  -0.143641521303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5641: real time    0.5641
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.58971-17128.81250-16994.03593   -88.06292  -221.72794   -88.26041
  Hartree  2578.57014  2643.36484  2688.53986   -81.25952  -233.42012   -79.55041
  E(xc)   -3991.24919 -3991.71718 -3991.67438    -0.66799    -1.69268     0.69459
  Local    2309.64235  2189.52417  2007.51089   173.92005   469.57789   164.73573
  n-local -2668.96568 -2668.96568 -2668.96568     0.00000     0.00000     0.00000
  augment  1410.26689  1410.26689  1410.26689     0.00000     0.00000     0.00000
  Kinetic 10507.09848 10487.83269 10504.81609    -0.56103    -2.57953    -3.99866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.85820   -34.13825   -19.17375     3.36859    10.15763    -6.37916
  in kB     -11.26501   -24.25038   -13.62023     2.39291     7.21556    -4.53149
  external pressure =      -16.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      2.16 kB
  Total+kin.     5.852      -5.312       5.952       3.717       8.289      -2.713


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45614677 eV

  energy  without entropy=    -1436.41521303  energy(sigma->0) =    -1436.44250219
 
 d Force =-0.5754670E+00[-0.723E+00,-0.428E+00]  d Energy =-0.5758295E+00 0.362E-03
 d Force =-0.9004223E+01[-0.111E+02,-0.689E+01]  d Ewald  =-0.9005766E+01 0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0948


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0074
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.456147  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.057459 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5259: real time    0.5725
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4635.14       4574.53

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3696: real time   15.5567


--------------------------------------- Iteration   1979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0583
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6969: real time    3.6972
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8256: real time    3.8475

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6196542E+00  (-0.4861887E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7137509 magnetization 

  free energy =  -0.143583645808E+04  energy without entropy=  -0.143580287985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0607
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5797: real time    3.5818
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7106: real time    3.7393

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8988251E-02  (-0.9587446E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7115685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.1946  2.0291  2.0046  1.5184  1.2570  1.2570  1.1354  1.1354  1.1764  0.8570
  0.8570  0.7027  0.7027  0.5152  0.5152  0.6823  0.6823  0.6612  0.6612  0.4828
  0.4828  0.5025  0.5025  0.3069  0.3069  0.3248  0.3248  0.3869  0.3869  0.4570
  0.4570  0.3317  0.3888  0.3770  0.3770

  free energy =  -0.143584544633E+04  energy without entropy=  -0.143581186621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0596
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.4169: real time    3.4174
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0645: real time    0.0645
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5563: real time    3.5746

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3954738E-03  (-0.5296894E-03)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7126587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1746  2.0571  2.0571  1.5159  1.2613  1.2613  1.2056  1.2056  1.1095  0.8967
  0.8967  0.7339  0.7339  0.5327  0.5327  0.7055  0.7055  0.6279  0.6279  0.4764
  0.4764  0.4182  0.4182  0.5545  0.5308  0.2869  0.2869  0.3337  0.3337  0.4448
  0.4448  0.3495  0.3495  0.3918  0.3918  0.3999

  free energy =  -0.143584584180E+04  energy without entropy=  -0.143581247686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1979(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0589
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2028: real time    2.2030
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2648: real time    2.2896

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2565013E-04  (-0.5728020E-04)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7126587 magnetization 

  free energy =  -0.143584586745E+04  energy without entropy=  -0.143581236468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0426: real time    0.0426
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.28496-17126.36699-16994.36460   -65.47756  -220.07937   -74.55326
  Hartree  2582.66946  2643.89155  2691.48132   -65.45107  -233.69359   -70.91337
  E(xc)   -3991.76440 -3992.13939 -3992.04930    -0.74581    -1.71324     0.56908
  Local    2300.96951  2188.18665  2005.65462   136.35103   468.53298   143.21999
  n-local -2669.87614 -2669.87614 -2669.87614     0.00000     0.00000     0.00000
  augment  1410.22517  1410.22517  1410.22517     0.00000     0.00000     0.00000
  Kinetic 10508.41615 10489.05371 10507.84558    -0.94106    -2.12592    -4.16888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.27671   -32.65693   -16.71483     3.73554    10.92086    -5.84644
  in kB     -10.14158   -23.19812   -11.87352     2.65357     7.75772    -4.15306
  external pressure =      -15.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =      3.46 kB
  Total+kin.     7.236      -4.269       7.421       3.766       8.792      -2.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.84586745 eV

  energy  without entropy=    -1435.81236468  energy(sigma->0) =    -1435.83469986
 
 d Force =-0.6101472E+00[-0.757E+00,-0.463E+00]  d Energy =-0.6102793E+00 0.132E-03
 d Force =-0.8420213E+01[-0.105E+02,-0.634E+01]  d Ewald  =-0.8421698E+01 0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0078
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.845867  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.447180 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5156: real time    0.5737
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4635.70       4576.08

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.2853: real time   15.5091


--------------------------------------- Iteration   1980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0604
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6752: real time    3.6756
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8029: real time    3.8272

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6457861E+00  (-0.4710483E-02)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7351021 magnetization 

  free energy =  -0.143520005573E+04  energy without entropy=  -0.143517183447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0592
    SETDIJ:  cpu time    0.0247: real time    0.0266
     EDDAV:  cpu time    3.6109: real time    3.6113
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7498: real time    3.7687

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9040892E-02  (-0.9634300E-02)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7322815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.0983  2.1756  1.8897  1.5171  1.3926  1.3926  1.2968  1.2968  0.9965  0.9965
  0.5960  0.5960  0.7055  0.7055  0.7574  0.7574  0.7496  0.7496  0.5605  0.5605
  0.4698  0.4698  0.5730  0.5730  0.5101  0.5101  0.4544  0.4544  0.3224  0.3224
  0.2992  0.2992  0.3371  0.3640  0.3640  0.4007  0.4007  0.3899

  free energy =  -0.143520909662E+04  energy without entropy=  -0.143518073132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3721: real time    3.3724
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5116: real time    3.5322

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3716184E-03  (-0.5140800E-03)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7331306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1923  2.1923  1.8894  1.5316  1.4062  1.4062  1.2603  1.2603  1.0924  1.0924
  1.0022  0.8737  0.8737  0.6290  0.6290  0.6575  0.6575  0.6734  0.6734  0.6050
  0.6050  0.6033  0.4563  0.4563  0.4256  0.4256  0.2791  0.3120  0.3120  0.4708
  0.3303  0.3618  0.3618  0.4023  0.4023  0.4243  0.4243  0.3831  0.4150

  free energy =  -0.143520946824E+04  energy without entropy=  -0.143518115438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1980(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0591
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2175: real time    2.2179
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2881: real time    2.3039

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2947433E-04  (-0.6595613E-04)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7331306 magnetization 

  free energy =  -0.143520949771E+04  energy without entropy=  -0.143518136082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5626: real time    0.5627
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.27972-17123.93007-16996.13779   -43.15104  -219.44279   -61.18733
  Hartree  2586.53545  2644.69142  2693.66502   -49.61575  -234.58023   -62.47935
  E(xc)   -3992.32192 -3992.57825 -3992.45226    -0.80754    -1.73430     0.43232
  Local    2291.92804  2186.62695  2005.96165    99.01243   469.05524   122.36020
  n-local -2670.92452 -2670.92452 -2670.92452     0.00000     0.00000     0.00000
  augment  1410.12897  1410.12897  1410.12897     0.00000     0.00000     0.00000
  Kinetic 10509.80054 10490.43961 10511.08381    -1.33873    -1.65875    -4.36130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.76464   -31.17736   -14.30659     4.09937    11.63916    -5.23547
  in kB      -9.06746   -22.14709   -10.16280     2.91202     8.26798    -3.71906
  external pressure =      -13.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =      4.73 kB
  Total+kin.     8.576      -3.219       8.846       3.820       9.265      -2.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.20949771 eV

  energy  without entropy=    -1435.18136082  energy(sigma->0) =    -1435.20011875
 
 d Force =-0.6361670E+00[-0.781E+00,-0.491E+00]  d Energy =-0.6363697E+00 0.203E-03
 d Force =-0.7667984E+01[-0.972E+01,-0.562E+01]  d Ewald  =-0.7669386E+01 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0942


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0081
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.209498  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.810810 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5252: real time    0.5724
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4638.23       4576.92

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.2887: real time   15.5483


--------------------------------------- Iteration   1981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0600
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6652: real time    3.6655
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8178

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6620074E+00  (-0.5731309E-02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7538632 magnetization 

  free energy =  -0.143454746085E+04  energy without entropy=  -0.143452174530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0638
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6045: real time    3.6048
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7434: real time    3.7647

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1010361E-01  (-0.1082948E-01)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7537381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2243  2.1430  2.0405  1.6764  1.4066  1.4066  1.2546  1.2546  1.1475  1.1475
  0.8513  0.8513  0.7338  0.7338  0.5478  0.5478  0.7139  0.6835  0.4611  0.4611
  0.5583  0.5583  0.4024  0.4024  0.2636  0.2636  0.3150  0.3150  0.2969  0.3939
  0.3939  0.4651  0.4651  0.4507  0.4106  0.4106

  free energy =  -0.143455756446E+04  energy without entropy=  -0.143453208227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3559: real time    3.3563
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4954: real time    3.5133

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4485862E-03  (-0.6332553E-03)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7537716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.2837  2.1467  2.0706  1.6838  1.5110  1.3976  1.3976  1.2714  1.1447  1.1447
  0.8488  0.8488  0.7267  0.7267  0.6408  0.6408  0.4733  0.4733  0.6595  0.5685
  0.5685  0.4366  0.4366  0.2306  0.2704  0.3059  0.3059  0.4816  0.4816  0.3506
  0.3506  0.4085  0.4085  0.4116  0.4116  0.4584  0.4584

  free energy =  -0.143455801305E+04  energy without entropy=  -0.143453244086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1981(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0583
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2708: real time    2.2710
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3409: real time    2.3565

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2646101E-04  (-0.7130356E-04)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7537716 magnetization 

  free energy =  -0.143455803951E+04  energy without entropy=  -0.143453250538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.66147-17121.60111-16999.34236   -21.34647  -219.83321   -48.35032
  Hartree  2590.13086  2645.34145  2694.73601   -34.29424  -235.80354   -54.71907
  E(xc)   -3992.91632 -3993.02649 -3992.88428    -0.84497    -1.75294     0.28553
  Local    2282.68086  2185.33731  2008.85199    62.74141   470.90611   102.85140
  n-local -2672.13112 -2672.13112 -2672.13112     0.00000     0.00000     0.00000
  augment  1409.99370  1409.99370  1409.99370     0.00000     0.00000     0.00000
  Kinetic 10511.20205 10491.91676 10514.44675    -1.74763    -1.20206    -4.57281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.33290   -29.80097   -11.96077     4.50810    12.31436    -4.50528
  in kB      -8.05042   -21.16936    -8.49643     3.20237     8.74760    -3.20036
  external pressure =      -12.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.52 kB
  total pressure  =      5.95 kB
  Total+kin.     9.862      -2.234      10.223       3.918       9.709      -1.873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.55803951 eV

  energy  without entropy=    -1434.53250538  energy(sigma->0) =    -1434.54952813
 
 d Force =-0.6511189E+00[-0.794E+00,-0.508E+00]  d Energy =-0.6514582E+00 0.339E-03
 d Force =-0.6741350E+01[-0.876E+01,-0.473E+01]  d Ewald  =-0.6742664E+01 0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0083
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.558040  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.159352 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5205: real time    0.5752
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4638.52       4578.61

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.2893: real time   15.5020


--------------------------------------- Iteration   1982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0586
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6516: real time    3.6521
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8025

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6635195E+00  (-0.5560169E-02)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7747437 magnetization 

  free energy =  -0.143389449354E+04  energy without entropy=  -0.143386904519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0587
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6006: real time    3.6011
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7309: real time    3.7581

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9388367E-02  (-0.1007763E-01)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7762907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.3086  2.1360  2.1118  1.6879  1.5507  1.5507  1.4386  1.2530  1.1585  1.1585
  0.8685  0.8685  0.8621  0.8621  0.6935  0.6935  0.5595  0.5595  0.6714  0.4512
  0.4512  0.6219  0.2339  0.5728  0.2602  0.3164  0.3164  0.4986  0.4162  0.4162
  0.3295  0.3762  0.3762  0.4445  0.4445  0.4333  0.4037  0.4037  0.3945

  free energy =  -0.143390388191E+04  energy without entropy=  -0.143387848086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0647: real time    0.0874
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3738: real time    3.3742
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5341: real time    3.5562

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4349139E-03  (-0.5699759E-03)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7772299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.3892  2.0768  2.0768  1.7685  1.6225  1.3743  1.3743  1.1016  1.1016  0.7645
  0.7645  0.8417  0.8417  0.8357  0.6061  0.6061  0.6415  0.6415  0.4680  0.4680
  0.2466  0.3133  0.3133  0.2673  0.4565  0.4565  0.3146  0.4000  0.4000  0.4703
  0.4255  0.4255  0.3721  0.3721  0.4269

  free energy =  -0.143390431682E+04  energy without entropy=  -0.143387904629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1982(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0607
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3137: real time    2.3141
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3837: real time    2.4017

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4048157E-04  (-0.7075489E-04)
 number of electron     896.0000410 magnetization 
 augmentation part      199.7772299 magnetization 

  free energy =  -0.143390435730E+04  energy without entropy=  -0.143387898016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5589: real time    0.5589
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.53894-17119.48457-17003.94824    -0.32421  -221.26110   -36.21388
  Hartree  2593.97893  2646.39743  2694.39483   -19.32775  -237.70050   -47.34809
  E(xc)   -3993.52208 -3993.46429 -3993.32348    -0.85831    -1.77133     0.13135
  Local    2272.86343  2183.89219  2014.67531    27.56981   474.39127    84.52454
  n-local -2673.45004 -2673.45004 -2673.45004     0.00000     0.00000     0.00000
  augment  1409.85957  1409.85957  1409.85957     0.00000     0.00000     0.00000
  Kinetic 10512.60757 10493.53251 10517.87261    -2.15548    -0.73963    -4.81494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.83303   -28.34868    -9.55092     4.90407    12.91871    -3.72102
  in kB      -6.98498   -20.13772    -6.78457     3.48364     9.17691    -2.64326
  external pressure =      -11.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.52 kB
  total pressure  =      7.22 kB
  Total+kin.    11.193      -1.185      11.647       4.022      10.108      -1.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.90435730 eV

  energy  without entropy=    -1433.87898016  energy(sigma->0) =    -1433.89589826
 
 d Force =-0.6531865E+00[-0.793E+00,-0.513E+00]  d Energy =-0.6536822E+00 0.496E-03
 d Force =-0.5632409E+01[-0.762E+01,-0.365E+01]  d Ewald  =-0.5633589E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1820


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0083
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.904357  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.505670 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5080: real time    0.7489
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4639.36       4577.77

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.3470: real time   15.8163


--------------------------------------- Iteration   1983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0581
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7106: real time    3.7110
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8398: real time    3.8615

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6521214E+00  (-0.5504201E-02)
 number of electron     896.0000431 magnetization 
 augmentation part      199.7996512 magnetization 

  free energy =  -0.143325219539E+04  energy without entropy=  -0.143322475681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0595
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.6028: real time    3.6032
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7388: real time    3.7641

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9608304E-02  (-0.1029148E-01)
 number of electron     896.0000431 magnetization 
 augmentation part      199.7995988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.3838  2.0877  2.0578  1.8880  1.5483  1.4350  1.4350  0.9663  0.9663  1.0871
  1.0871  0.8736  0.8736  0.6781  0.6781  0.8311  0.4800  0.4800  0.6379  0.6379
  0.2340  0.2690  0.3264  0.3264  0.4100  0.4100  0.4601  0.4601  0.5090  0.3190
  0.3637  0.3637  0.4577  0.4577  0.4346  0.4346  0.3990

  free energy =  -0.143326180369E+04  energy without entropy=  -0.143323431500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.1064
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4168: real time    3.4171
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5452: real time    3.6164

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4592186E-03  (-0.5978298E-03)
 number of electron     896.0000431 magnetization 
 augmentation part      199.8006459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.3883  2.0838  2.0538  1.7095  1.7095  1.4892  1.4892  1.1265  1.1265  1.0166
  1.0166  0.8638  0.8638  0.8396  0.6404  0.6404  0.5379  0.5379  0.6349  0.6349
  0.4486  0.4486  0.2331  0.5111  0.5111  0.2899  0.2899  0.3277  0.3277  0.5021
  0.4243  0.4243  0.3207  0.4360  0.3934  0.3934  0.3986  0.3697

  free energy =  -0.143326226291E+04  energy without entropy=  -0.143323498752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1983(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2124: real time    2.2128
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2798: real time    2.3073

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1320689E-04  (-0.6876328E-04)
 number of electron     896.0000431 magnetization 
 augmentation part      199.8006459 magnetization 

  free energy =  -0.143326227612E+04  energy without entropy=  -0.143323492207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5563: real time    0.5564
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0427: real time    0.0427
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.03623-17117.68552-17009.90825    19.66498  -223.73436   -24.92870
  Hartree  2597.89636  2647.39024  2693.52636    -4.82117  -240.19151   -40.58464
  E(xc)   -3994.13003 -3993.87741 -3993.75395    -0.84885    -1.78135    -0.02762
  Local    2262.74851  2182.87842  2022.48255    -6.17077   479.45989    67.76667
  n-local -2674.82437 -2674.82437 -2674.82437     0.00000     0.00000     0.00000
  augment  1409.72936  1409.72936  1409.72936     0.00000     0.00000     0.00000
  Kinetic 10514.02113 10495.20342 10521.22218    -2.53095    -0.31814    -5.11616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.22674   -26.81733    -7.15758     5.29325    13.43453    -2.89044
  in kB      -5.84393   -19.04991    -5.08445     3.76010     9.54333    -2.05325
  external pressure =       -9.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.52 kB
  total pressure  =      8.53 kB
  Total+kin.    12.593      -0.071      13.067       4.138      10.451      -1.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.26227612 eV

  energy  without entropy=    -1433.23492207  energy(sigma->0) =    -1433.25315810
 
 d Force =-0.6411719E+00[-0.778E+00,-0.504E+00]  d Energy =-0.6420812E+00 0.909E-03
 d Force =-0.4340360E+01[-0.629E+01,-0.239E+01]  d Ewald  =-0.4341421E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0082
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.262276  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.863589 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5121: real time    0.5608
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4638.09       4580.02

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.015
     LOOP+:  cpu time   15.3281: real time   15.5775


--------------------------------------- Iteration   1984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0588
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6999: real time    3.7003
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8283: real time    3.8504

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6253235E+00  (-0.5282156E-02)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8244112 magnetization 

  free energy =  -0.143263693939E+04  energy without entropy=  -0.143260544161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0668
    SETDIJ:  cpu time    0.0247: real time    0.0254
     EDDAV:  cpu time    3.5601: real time    3.5606
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7021: real time    3.7248

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9428207E-02  (-0.1009053E-01)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8239333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3642  1.9551  1.9551  1.8120  1.5409  1.5409  1.3150  1.1431  0.8145  0.8145
  0.9846  0.9846  0.8993  0.8442  0.8442  0.5563  0.5563  0.5127  0.5127  0.2095
  0.4579  0.4579  0.5226  0.3940  0.3940  0.2895  0.2994  0.2994  0.3822  0.3822
  0.4119  0.4119  0.3621  0.3621  0.3815

  free energy =  -0.143264636760E+04  energy without entropy=  -0.143261496782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0897
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3855: real time    3.3859
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5134: real time    3.5714

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3956761E-03  (-0.5878971E-03)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8242926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.3194  1.9838  1.9838  1.8598  1.5769  1.5769  1.3549  0.8259  0.8259  1.0469
  1.0469  0.9481  0.9481  0.8586  0.8586  0.5887  0.5887  0.2091  0.4764  0.4764
  0.4041  0.4041  0.5088  0.5088  0.5288  0.3939  0.3939  0.2883  0.3005  0.3005
  0.3753  0.3753  0.4208  0.4208  0.3667  0.3667

  free energy =  -0.143264676327E+04  energy without entropy=  -0.143261532212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1984(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2303: real time    2.2305
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3005: real time    2.3178

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1590604E-04  (-0.6609277E-04)
 number of electron     896.0000308 magnetization 
 augmentation part      199.8242926 magnetization 

  free energy =  -0.143264677918E+04  energy without entropy=  -0.143261537831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.29464-17116.30627-17017.15650    38.38627  -227.25791   -14.62223
  Hartree  2601.09060  2648.45357  2691.15182     8.97789  -243.23291   -34.51296
  E(xc)   -3994.72000 -3994.25271 -3994.16391    -0.81925    -1.77880    -0.18876
  Local    2253.11578  2182.03957  2033.00715   -38.02861   486.09550    52.78166
  n-local -2676.25303 -2676.25303 -2676.25303     0.00000     0.00000     0.00000
  augment  1409.61905  1409.61905  1409.61905     0.00000     0.00000     0.00000
  Kinetic 10515.43106 10496.97330 10524.44263    -2.85648     0.02211    -5.46058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.64266   -25.35800    -4.98427     5.65982    13.84798    -2.00288
  in kB      -4.71867   -18.01326    -3.54062     4.02050     9.83703    -1.42276
  external pressure =       -8.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =      9.77 kB
  Total+kin.    13.963       1.003      14.344       4.259      10.730      -0.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64677918 eV

  energy  without entropy=    -1432.61537831  energy(sigma->0) =    -1432.63631222
 
 d Force =-0.6148217E+00[-0.749E+00,-0.480E+00]  d Energy =-0.6154969E+00 0.675E-03
 d Force =-0.2871667E+01[-0.480E+01,-0.945E+00]  d Ewald  =-0.2872567E+01 0.900E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0078
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.646779  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.248092 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5210: real time    0.5694
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4636.27       4581.42

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.2757: real time   15.5000


--------------------------------------- Iteration   1985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0583
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6882: real time    3.6887
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8174: real time    3.8397

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5839684E+00  (-0.5573737E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8480212 magnetization 

  free energy =  -0.143206279490E+04  energy without entropy=  -0.143202566424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0624
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5593: real time    3.5597
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6896: real time    3.7188

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9617250E-02  (-0.1052908E-01)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8491791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.2928  2.1236  1.9517  1.9517  1.5678  1.5678  1.3810  1.2155  1.2155  0.8725
  0.8725  0.9431  0.9431  0.8389  0.8389  0.7002  0.7002  0.6184  0.6184  0.5020
  0.5020  0.2259  0.4306  0.4306  0.3034  0.3034  0.2969  0.4525  0.4525  0.4262
  0.4262  0.3569  0.3569  0.4351  0.4011  0.4011  0.3544  0.3667

  free energy =  -0.143207241215E+04  energy without entropy=  -0.143203537073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0811
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5361: real time    3.5365
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6950: real time    3.7139

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4384019E-03  (-0.6517635E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8486299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.2243  2.2243  2.0189  1.8853  1.8853  1.4254  1.4254  1.1913  1.1913  0.8777
  0.8777  0.9821  0.9821  0.9193  0.9193  0.6682  0.6682  0.6685  0.6087  0.6087
  0.4956  0.4956  0.4568  0.4568  0.2285  0.3663  0.3663  0.4145  0.4145  0.3073
  0.3073  0.3070  0.4511  0.4182  0.4182  0.3633  0.3633  0.3644  0.3644

  free energy =  -0.143207285055E+04  energy without entropy=  -0.143203590478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1985(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.5182: real time    2.5185
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.6574: real time    2.6753

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.3477602E-04  (-0.1038888E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8478046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8205
  2.3155  2.0595  2.0586  2.0586  1.6464  1.4740  1.4740  1.1739  1.0826  1.0826
  0.8752  0.8752  0.8940  0.6953  0.6953  0.5915  0.5915  0.5264  0.5264  0.4818
  0.4818  0.3708  0.3708  0.3019  0.3019  0.2677  0.4042  0.4042  0.4136  0.4136
  0.3729  0.3729  0.3460  0.3460  0.3714

  free energy =  -0.143207281578E+04  energy without entropy=  -0.143203570353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1985(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0585
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    1.9494: real time    1.9496
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.0183: real time    2.0352

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.2342771E-04  (-0.2570175E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8478046 magnetization 

  free energy =  -0.143207279235E+04  energy without entropy=  -0.143203575386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5527: real time    0.5530
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.47299-17115.43614-17025.61120    55.62690  -231.83432    -5.39882
  Hartree  2604.43092  2649.11009  2687.67998    21.79887  -246.67475   -29.26900
  E(xc)   -3995.30053 -3994.60124 -3994.56466    -0.76010    -1.75865    -0.34418
  Local    2243.25292  2181.98082  2045.87334   -67.48757   494.14114    39.79138
  n-local -2677.60519 -2677.60519 -2677.60519     0.00000     0.00000     0.00000
  augment  1409.49905  1409.49905  1409.49905     0.00000     0.00000     0.00000
  Kinetic 10516.70047 10498.73155 10527.38196    -3.15427     0.25617    -5.86464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.12684   -23.95253    -2.97819     6.02383    14.12960    -1.08527
  in kB      -3.64189   -17.01488    -2.11558     4.27908    10.03708    -0.77093
  external pressure =       -7.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =     10.95 kB
  Total+kin.    15.267       2.049      15.520       4.401      10.927      -0.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.07279235 eV

  energy  without entropy=    -1432.03575386  energy(sigma->0) =    -1432.06044619
 
 d Force =-0.5740015E+00[-0.706E+00,-0.442E+00]  d Energy =-0.5739868E+00-0.147E-04
 d Force =-0.1236336E+01[-0.314E+01, 0.667E+00]  d Ewald  =-0.1237076E+01 0.740E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0939


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0073
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.072792  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.674105 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5104: real time    0.5592
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4634.44       4588.45

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   17.7917: real time   17.9987


--------------------------------------- Iteration   1986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0567
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7569: real time    3.7573
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8846: real time    3.9052

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5295235E+00  (-0.7423845E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8679195 magnetization 

  free energy =  -0.143154329228E+04  energy without entropy=  -0.143149918937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0597
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5619: real time    3.5624
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6920: real time    3.7179

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1059602E-01  (-0.1129034E-01)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8678915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8227
  2.3228  2.0980  2.0731  2.0731  1.7919  1.4785  1.4785  1.1847  1.1847  1.0974
  1.0310  1.0310  0.9429  0.6768  0.6768  0.6622  0.4839  0.4839  0.5903  0.5203
  0.5203  0.3653  0.3653  0.4334  0.4334  0.3155  0.3155  0.3561  0.3561  0.3337
  0.3337  0.3506  0.3506  0.4557  0.4557  0.3882  0.4301

  free energy =  -0.143155388830E+04  energy without entropy=  -0.143151003096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.1124
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4048: real time    3.4267
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5429: real time    3.6355

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4246008E-03  (-0.6455254E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8682600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8239
  2.3145  2.1082  2.1082  2.0943  1.7707  1.4875  1.4875  1.2889  1.2889  1.0887
  1.0548  1.0548  0.9098  0.7037  0.7037  0.6702  0.5114  0.5114  0.6246  0.4851
  0.4851  0.5038  0.5038  0.3784  0.3784  0.4222  0.4222  0.3189  0.3189  0.4596
  0.3272  0.3272  0.3664  0.3664  0.3237  0.3364  0.4166  0.3869

  free energy =  -0.143155431290E+04  energy without entropy=  -0.143151043921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1986(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.2517: real time    2.2520
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3166: real time    2.3411

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4529206E-04  (-0.7493179E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8682600 magnetization 

  free energy =  -0.143155435819E+04  energy without entropy=  -0.143151054193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5575: real time    0.5576
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.74175-17115.14891-17035.17543    71.20217  -237.46281     2.66256
  Hartree  2607.25251  2649.75660  2682.97775    33.81085  -250.68944   -24.56667
  E(xc)   -3995.86090 -3994.91300 -3994.95035    -0.67495    -1.71825    -0.48952
  Local    2233.88602  2182.27719  2061.07860   -94.58840   503.80285    28.49764
  n-local -2678.84259 -2678.84259 -2678.84259     0.00000     0.00000     0.00000
  augment  1409.35078  1409.35078  1409.35078     0.00000     0.00000     0.00000
  Kinetic 10517.87060 10500.45421 10529.98773    -3.41791     0.36422    -6.32783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.71681   -22.69719    -1.20500     6.33176    14.29656    -0.22382
  in kB      -2.64027   -16.12314    -0.85598     4.49782    10.15568    -0.15899
  external pressure =       -6.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     12.01 kB
  Total+kin.    16.469       3.001      16.554       4.527      11.057      -0.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.55435819 eV

  energy  without entropy=    -1431.51054193  energy(sigma->0) =    -1431.53975277
 
 d Force =-0.5183187E+00[-0.647E+00,-0.390E+00]  d Energy =-0.5184342E+00 0.115E-03
 d Force = 0.5467360E+00[-0.134E+01, 0.243E+01]  d Ewald  = 0.5461400E+00 0.596E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0066
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.554358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.155671 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5162: real time    0.6190
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4631.48       4590.14

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.013
     LOOP+:  cpu time   15.3557: real time   15.6936


--------------------------------------- Iteration   1987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0564
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6720: real time    3.6724
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8209

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4587450E+00  (-0.5312371E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.8847194 magnetization 

  free energy =  -0.143109556792E+04  energy without entropy=  -0.143104443364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0601
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.5690: real time    3.5694
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7008: real time    3.7270

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8653194E-02  (-0.9365343E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.8863752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  2.2675  2.1706  2.1706  1.6427  1.4819  1.4819  1.4104  1.4104  1.0706  1.0706
  0.9180  0.7753  0.7753  0.8143  0.5710  0.5710  0.6128  0.6128  0.4417  0.4417
  0.3934  0.3934  0.4931  0.4528  0.4528  0.4129  0.4129  0.3018  0.3018  0.3470
  0.3470  0.3873  0.3873  0.3556  0.3556

  free energy =  -0.143110422111E+04  energy without entropy=  -0.143105307412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0612
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.4580: real time    3.4584
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5971: real time    3.6157

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3260534E-03  (-0.5500440E-03)
 number of electron     896.0000006 magnetization 
 augmentation part      199.8863008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.2641  2.1728  2.1728  1.6325  1.4899  1.4899  1.4177  1.4177  1.0982  1.0982
  0.9301  0.7773  0.7773  0.6588  0.6588  0.6766  0.4410  0.4410  0.6021  0.6021
  0.5083  0.5083  0.4297  0.4297  0.3119  0.3119  0.4144  0.4144  0.3184  0.3184
  0.3744  0.3744  0.4136  0.4136  0.3555  0.3325

  free energy =  -0.143110454717E+04  energy without entropy=  -0.143105338039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1987(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0581
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1434: real time    2.1437
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2046: real time    2.2292

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1510259E-04  (-0.5306717E-04)
 number of electron     896.0000006 magnetization 
 augmentation part      199.8863008 magnetization 

  free energy =  -0.143110456227E+04  energy without entropy=  -0.143105337056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0768: real time    0.0769
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.27780-17115.49782-17045.74070    84.96193  -244.13734     9.51145
  Hartree  2609.65997  2649.97535  2677.57476    44.78398  -255.16727   -20.65309
  E(xc)   -3996.37603 -3995.16996 -3995.30131    -0.57004    -1.65245    -0.62434
  Local    2225.10789  2183.48874  2077.96328  -118.92518   514.91579    19.20039
  n-local -2680.02402 -2680.02402 -2680.02402     0.00000     0.00000     0.00000
  augment  1409.22893  1409.22893  1409.22893     0.00000     0.00000     0.00000
  Kinetic 10518.93014 10502.14599 10532.23595    -3.63326     0.35454    -6.82777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.38240   -21.48426     0.30541     6.61743    14.31328     0.60664
  in kB      -1.69236   -15.26152     0.21695     4.70074    10.16756     0.43093
  external pressure =       -5.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     12.98 kB
  Total+kin.    17.588       3.935      17.429       4.662      11.097       0.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.10456227 eV

  energy  without entropy=    -1431.05337056  energy(sigma->0) =    -1431.08749836
 
 d Force =-0.4492355E+00[-0.576E+00,-0.323E+00]  d Energy =-0.4497959E+00 0.560E-03
 d Force = 0.2450340E+01[ 0.580E+00, 0.432E+01]  d Ewald  = 0.2449913E+01 0.427E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1800


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.104562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.705875 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5219: real time    0.6443
    FEWALD:  cpu time    0.0077: real time    0.0098

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4631.62       4592.67

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.2453: real time   15.6475


--------------------------------------- Iteration   1988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0803
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7100: real time    3.7105
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8369: real time    3.8816

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3780080E+00  (-0.4463874E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.9029114 magnetization 

  free energy =  -0.143072653915E+04  energy without entropy=  -0.143066827532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0621
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5738: real time    3.5742
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7120: real time    3.7314

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7689840E-02  (-0.8325941E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.9004713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3192  2.1683  2.1683  1.5590  1.5590  1.4907  1.4907  1.2901  1.2901  0.8751
  0.8751  1.0173  0.8826  0.6887  0.6887  0.7669  0.7669  0.4973  0.4973  0.5519
  0.5519  0.2693  0.2693  0.3653  0.3653  0.4359  0.4359  0.5354  0.4645  0.4524
  0.4524  0.3714  0.3714  0.3067  0.3164  0.3984  0.3704  0.3704

  free energy =  -0.143073422899E+04  energy without entropy=  -0.143067594148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0658
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.3238: real time    3.3242
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4636: real time    3.4873

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3285683E-03  (-0.4750346E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.9013185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.3206  2.1636  2.1636  1.6056  1.6056  1.5265  1.5265  1.2816  1.2816  0.8772
  0.8772  0.9939  0.9072  0.7464  0.7464  0.7075  0.7075  0.7298  0.4671  0.4671
  0.6353  0.2711  0.2711  0.4340  0.4340  0.4866  0.4866  0.3632  0.3632  0.5147
  0.3159  0.3265  0.3536  0.3536  0.4128  0.4128  0.3743  0.4029  0.4029

  free energy =  -0.143073455755E+04  energy without entropy=  -0.143067644616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1988(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0613
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2265: real time    2.2269
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2962: real time    2.3178

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3574270E-04  (-0.5418138E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.9013185 magnetization 

  free energy =  -0.143073459330E+04  energy without entropy=  -0.143067650916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0720: real time    0.0720
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5526: real time    0.5529
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0409: real time    0.0816
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.25721-17116.51434-17057.18664    96.79579  -251.84753    15.12169
  Hartree  2611.49938  2649.87864  2671.17927    54.50112  -260.07968   -17.46455
  E(xc)   -3996.84221 -3995.37166 -3995.61065    -0.45078    -1.55807    -0.74423
  Local    2217.13276  2185.38190  2096.64404  -140.21484   527.44199    11.79665
  n-local -2681.05611 -2681.05611 -2681.05611     0.00000     0.00000     0.00000
  augment  1409.10694  1409.10694  1409.10694     0.00000     0.00000     0.00000
  Kinetic 10519.83990 10503.71709 10534.03192    -3.81580     0.21463    -7.35314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.20802   -20.48902     1.47730     6.81549    14.17136     1.35642
  in kB      -0.85813   -14.55454     1.04941     4.84144    10.06674     0.96354
  external pressure =       -4.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     13.79 kB
  Total+kin.    18.556       4.727      18.096       4.760      11.041       0.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.73459330 eV

  energy  without entropy=    -1430.67650916  energy(sigma->0) =    -1430.71523192
 
 d Force =-0.3694173E+00[-0.495E+00,-0.244E+00]  d Energy =-0.3699690E+00 0.552E-03
 d Force = 0.4442246E+01[ 0.258E+01, 0.631E+01]  d Ewald  = 0.4441943E+01 0.303E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1934


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.734593  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.335906 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5114: real time    0.7003
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36882.28 KBytes
  max/ min on nodes  :       4632.75       4591.27

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.2557: real time   15.8068


--------------------------------------- Iteration   1989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0603
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6353: real time    3.6357
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    3.7880

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2877239E+00  (-0.4521777E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.9151663 magnetization 

  free energy =  -0.143044683365E+04  energy without entropy=  -0.143038397333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0587
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5621: real time    3.5626
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6990: real time    3.7166

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6595697E-02  (-0.7290046E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.9130576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.1266  2.1266  2.0936  1.7829  1.6323  1.5147  1.2807  1.2807  0.9888  0.9888
  0.9724  0.9724  0.7715  0.7715  0.7208  0.7208  0.4558  0.4558  0.5767  0.5767
  0.5186  0.5186  0.3876  0.3876  0.2855  0.2855  0.4782  0.4782  0.3448  0.3448
  0.2921  0.3446  0.3446  0.3836  0.3836  0.4014

  free energy =  -0.143045342934E+04  energy without entropy=  -0.143039072533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0592
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.3205: real time    3.3208
       DOS:  cpu time    0.0020: real time    1.8980
    CHARGE:  cpu time    0.0584: real time    0.0600
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4567: real time    5.3711

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3165762E-03  (-0.4304343E-03)
 number of electron     896.0000327 magnetization 
 augmentation part      199.9143388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.1420  2.1420  2.0967  1.8176  1.6297  1.5168  1.3134  1.3134  1.0065  1.0065
  0.9546  0.9546  0.7626  0.7626  0.7445  0.7445  0.4332  0.4332  0.6324  0.6324
  0.5375  0.5375  0.4037  0.4037  0.2798  0.2798  0.3266  0.3266  0.4533  0.4533
  0.4398  0.3895  0.3895  0.3213  0.3516  0.3516  0.3788

  free energy =  -0.143045374592E+04  energy without entropy=  -0.143039109646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1989(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0661
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1044: real time    2.1047
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1780: real time    2.1982

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2114538E-04  (-0.4737435E-04)
 number of electron     896.0000327 magnetization 
 augmentation part      199.9143388 magnetization 

  free energy =  -0.143045376707E+04  energy without entropy=  -0.143039106323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5562: real time    0.5563
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.84991-17118.20612-17069.38686   106.63576  -260.57593    19.48973
  Hartree  2612.81676  2649.15252  2663.56892    63.10586  -265.44463   -14.98830
  E(xc)   -3997.24683 -3995.50804 -3995.87138    -0.31925    -1.43302    -0.84641
  Local    2209.98143  2188.27530  2117.14408  -158.52665   541.36403     6.23864
  n-local -2681.95536 -2681.95536 -2681.95536     0.00000     0.00000     0.00000
  augment  1409.00881  1409.00881  1409.00881     0.00000     0.00000     0.00000
  Kinetic 10520.63499 10505.15571 10535.40065    -3.96797    -0.02339    -7.88444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.24158   -19.70865     2.27739     6.92776    13.88705     2.00922
  in kB      -0.17161   -14.00020     1.61776     4.92119     9.86478     1.42727
  external pressure =       -4.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     14.42 kB
  Total+kin.    19.337       5.379      18.534       4.821      10.904       0.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.45376707 eV

  energy  without entropy=    -1430.39106323  energy(sigma->0) =    -1430.43286579
 
 d Force =-0.2806116E+00[-0.404E+00,-0.157E+00]  d Energy =-0.2808262E+00 0.215E-03
 d Force = 0.6485470E+01[ 0.462E+01, 0.835E+01]  d Ewald  = 0.6485276E+01 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0015

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.453767  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.055080 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5127: real time    0.5661
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4631.20       4591.41

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   15.0159: real time   17.1025


--------------------------------------- Iteration   1990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0565
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5951: real time    3.5957
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7241: real time    3.7445

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1920592E+00  (-0.4442234E-02)
 number of electron     896.0000542 magnetization 
 augmentation part      199.9259796 magnetization 

  free energy =  -0.143026168673E+04  energy without entropy=  -0.143019767590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5525: real time    3.5529
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6846: real time    3.7196

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6258124E-02  (-0.7021407E-02)
 number of electron     896.0000542 magnetization 
 augmentation part      199.9217261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1361  2.1361  2.0807  1.8821  1.5269  1.5269  1.4069  1.4069  1.1038  1.1038
  0.9891  0.9891  0.7598  0.7598  0.7476  0.7476  0.7460  0.7460  0.4519  0.4519
  0.3685  0.3685  0.5339  0.5339  0.3031  0.3031  0.2534  0.3716  0.3716  0.4992
  0.4493  0.4493  0.3134  0.4632  0.3876  0.3876  0.4268  0.3682  0.3682

  free energy =  -0.143026794486E+04  energy without entropy=  -0.143020400717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0778
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3427: real time    3.3438
       DOS:  cpu time    0.0019: real time    0.0084
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4824: real time    3.5206

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2842448E-03  (-0.4104487E-03)
 number of electron     896.0000542 magnetization 
 augmentation part      199.9234149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.1270  2.1270  2.0833  1.6141  1.6141  1.5511  1.1203  1.1203  1.0563  1.0563
  0.9489  0.9489  0.8639  0.6561  0.6258  0.6258  0.4420  0.4420  0.5633  0.5633
  0.5795  0.5795  0.3866  0.3866  0.3075  0.3075  0.2586  0.4429  0.4429  0.3815
  0.3815  0.4047  0.3216  0.3520  0.3520

  free energy =  -0.143026822910E+04  energy without entropy=  -0.143020435199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1990(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.1128
    SETDIJ:  cpu time    0.0245: real time    0.0250
     EDDAV:  cpu time    2.1564: real time    2.1568
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2344: real time    2.2969

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2302827E-04  (-0.4730596E-04)
 number of electron     896.0000542 magnetization 
 augmentation part      199.9234149 magnetization 

  free energy =  -0.143026825213E+04  energy without entropy=  -0.143020434995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5588: real time    0.5589
    STRESS:  cpu time    0.2033: real time    0.2034
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.21166-17120.55698-17082.21365   114.46004  -270.29777    22.63413
  Hartree  2613.91992  2648.09030  2654.92597    70.46535  -271.35056   -13.05008
  E(xc)   -3997.58529 -3995.57979 -3996.08202    -0.17467    -1.27936    -0.92376
  Local    2203.55324  2191.92533  2139.25439  -173.66254   556.72229     2.29128
  n-local -2682.68796 -2682.68796 -2682.68796     0.00000     0.00000     0.00000
  augment  1408.92246  1408.92246  1408.92246     0.00000     0.00000     0.00000
  Kinetic 10521.24551 10506.34028 10536.28841    -4.11757    -0.33698    -8.42925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52473   -19.17784     2.77612     6.97061    13.45762     2.52232
  in kB       0.37275   -13.62314     1.97204     4.95163     9.55973     1.79175
  external pressure =       -3.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     14.86 kB
  Total+kin.    19.932       5.865      18.794       4.853      10.682       0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.26825213 eV

  energy  without entropy=    -1430.20434995  energy(sigma->0) =    -1430.24695140
 
 d Force =-0.1853531E+00[-0.309E+00,-0.620E-01]  d Energy =-0.1855149E+00 0.162E-03
 d Force = 0.8539044E+01[ 0.667E+01, 0.104E+02]  d Ewald  = 0.8538989E+01 0.546E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.268252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.869565 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5271: real time    0.5748
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4628.95       4592.11

    ORTHCH:  cpu time    0.2514: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.0593: real time   15.3214


--------------------------------------- Iteration   1991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0712
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6597: real time    3.6600
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8222

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.9457682E-01  (-0.4942747E-02)
 number of electron     896.0000660 magnetization 
 augmentation part      199.9305096 magnetization 

  free energy =  -0.143017365228E+04  energy without entropy=  -0.143011283065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0727
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5873: real time    3.5876
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7190: real time    3.7576

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6519436E-02  (-0.7148509E-02)
 number of electron     896.0000660 magnetization 
 augmentation part      199.9275723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.2141  2.2141  2.0936  1.6519  1.6519  1.6339  1.3847  1.3847  1.0343  1.0343
  1.0081  1.0081  0.8714  0.6797  0.6797  0.6107  0.6107  0.6263  0.5552  0.5552
  0.4648  0.4648  0.4025  0.4025  0.3190  0.3190  0.2609  0.4242  0.4242  0.3718
  0.3718  0.3358  0.3358  0.3383  0.4262  0.4262  0.4014

  free energy =  -0.143018017171E+04  energy without entropy=  -0.143011940033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0593
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4069: real time    3.4073
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5373: real time    3.5625

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2656733E-03  (-0.4011553E-03)
 number of electron     896.0000660 magnetization 
 augmentation part      199.9284965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.2245  2.2245  2.0908  1.6684  1.6684  1.6111  1.3981  1.3981  1.1219  1.1219
  0.9732  0.9732  0.8618  0.6812  0.6812  0.7087  0.6227  0.6227  0.5591  0.5591
  0.5124  0.5124  0.4005  0.4005  0.3298  0.3298  0.4575  0.4575  0.4072  0.4072
  0.2987  0.2987  0.3660  0.3660  0.3986  0.3986  0.3047  0.3328

  free energy =  -0.143018043739E+04  energy without entropy=  -0.143011970352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1991(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1275: real time    2.1278
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1894: real time    2.2157

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2212355E-04  (-0.3922182E-04)
 number of electron     896.0000660 magnetization 
 augmentation part      199.9284965 magnetization 

  free energy =  -0.143018045951E+04  energy without entropy=  -0.143011965816E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0419: real time    0.0419
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.47091-17123.52783-17095.53863   120.29235  -280.97685    24.59041
  Hartree  2614.53409  2646.25414  2645.88107    76.50489  -277.63778   -11.76779
  E(xc)   -3997.84835 -3995.58361 -3996.23474    -0.02806    -1.09332    -0.97469
  Local    2198.17909  2196.70531  2162.09508  -185.58680   573.31499    -0.01188
  n-local -2683.18295 -2683.18295 -2683.18295     0.00000     0.00000     0.00000
  augment  1408.85051  1408.85051  1408.85051     0.00000     0.00000     0.00000
  Kinetic 10521.67064 10507.27385 10536.72585    -4.25403    -0.72599    -8.97949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.10065   -18.84205     2.96472     6.92836    12.88105     2.85656
  in kB       0.78186   -13.38460     2.10601     4.92162     9.15016     2.02918
  external pressure =       -3.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     15.15 kB
  Total+kin.    20.349       6.222      18.871       4.844      10.374       0.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.18045951 eV

  energy  without entropy=    -1430.11965816  energy(sigma->0) =    -1430.16019239
 
 d Force =-0.8754491E-01[-0.211E+00, 0.363E-01]  d Energy =-0.8779262E-01 0.248E-03
 d Force = 0.1055562E+02[ 0.867E+01, 0.124E+02]  d Ewald  = 0.1055563E+02-0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.180460  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.781772 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5189: real time    0.5743
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4626.70       4591.41

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.1670: real time   15.4045


--------------------------------------- Iteration   1992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0574
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7009: real time    3.7014
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8309: real time    3.8509

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2752966E-02  (-0.4481722E-02)
 number of electron     896.0000680 magnetization 
 augmentation part      199.9327144 magnetization 

  free energy =  -0.143018319035E+04  energy without entropy=  -0.143012911252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0591
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5795: real time    3.5799
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7175: real time    3.7351

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5999123E-02  (-0.6643516E-02)
 number of electron     896.0000680 magnetization 
 augmentation part      199.9299750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.2060  2.2060  2.0163  1.6588  1.6588  1.3115  1.3115  1.4020  1.2405  1.1479
  0.8302  0.8302  0.7320  0.7320  0.5870  0.5870  0.6072  0.6072  0.4448  0.4448
  0.5655  0.4775  0.4775  0.2534  0.3259  0.3259  0.3710  0.3710  0.3930  0.3930
  0.3283  0.3283  0.4394  0.3806  0.3806

  free energy =  -0.143018918948E+04  energy without entropy=  -0.143013541114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0610
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3245: real time    3.3249
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4643: real time    3.4821

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2594320E-03  (-0.3867876E-03)
 number of electron     896.0000680 magnetization 
 augmentation part      199.9299191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2023  2.2023  2.0787  1.6801  1.6801  1.2770  1.2770  1.3448  1.3448  1.1129
  0.8478  0.8478  0.6553  0.6553  0.7322  0.7322  0.4911  0.4911  0.6025  0.6025
  0.4406  0.4406  0.5119  0.5119  0.3830  0.3830  0.3058  0.3058  0.2571  0.2841
  0.4837  0.4563  0.3786  0.3786  0.3612  0.3543

  free energy =  -0.143018944891E+04  energy without entropy=  -0.143013558033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1992(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0602
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.1220: real time    2.1222
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1928: real time    2.2099

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2062798E-04  (-0.4305535E-04)
 number of electron     896.0000680 magnetization 
 augmentation part      199.9299191 magnetization 

  free energy =  -0.143018946954E+04  energy without entropy=  -0.143013564491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5604: real time    0.5605
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.72822-17127.06062-17109.23813   124.19896  -292.56624    25.40583
  Hartree  2614.45111  2643.94075  2635.84994    81.20811  -284.17629   -11.16047
  E(xc)   -3998.03132 -3995.51715 -3996.32513     0.11892    -0.87653    -1.00082
  Local    2194.13706  2202.25770  2186.11865  -194.30942   590.92330    -0.68179
  n-local -2683.49443 -2683.49443 -2683.49443     0.00000     0.00000     0.00000
  augment  1408.80694  1408.80694  1408.80694     0.00000     0.00000     0.00000
  Kinetic 10521.90823 10507.90920 10536.72722    -4.40121    -1.17873    -9.52531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.41790   -18.78908     2.81358     6.81537    12.12551     3.03745
  in kB       1.00722   -13.34698     1.99865     4.84135     8.61345     2.15768
  external pressure =       -3.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     15.22 kB
  Total+kin.    20.538       6.387      18.742       4.798       9.954       0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.18946954 eV

  energy  without entropy=    -1430.13564491  energy(sigma->0) =    -1430.17152799
 
 d Force = 0.9102302E-02[-0.116E+00, 0.134E+00]  d Energy = 0.9010025E-02 0.923E-04
 d Force = 0.1248921E+02[ 0.106E+02, 0.144E+02]  d Ewald  = 0.1248934E+02-0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1770


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.189470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.790782 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5393: real time    0.6991
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36879.47 KBytes
  max/ min on nodes  :       4629.23       4595.20

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.1598: real time   15.5360


--------------------------------------- Iteration   1993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0727
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6919: real time    3.6923
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8178: real time    3.8547

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9346322E-01  (-0.5125841E-02)
 number of electron     896.0000619 magnetization 
 augmentation part      199.9317433 magnetization 

  free energy =  -0.143028291213E+04  energy without entropy=  -0.143023875576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0604
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6191: real time    3.6194
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7477: real time    3.7735

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7077699E-02  (-0.7709341E-02)
 number of electron     896.0000619 magnetization 
 augmentation part      199.9280805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.2567  2.2567  2.0217  1.7701  1.6339  1.3433  1.3433  1.3601  1.3601  1.0934
  0.9855  0.9855  0.6582  0.6582  0.7473  0.7473  0.6539  0.6539  0.5098  0.5098
  0.5703  0.5703  0.4604  0.4604  0.3027  0.3027  0.3805  0.3805  0.5034  0.2741
  0.2686  0.3434  0.3434  0.4452  0.4452  0.3457  0.3949  0.4056

  free energy =  -0.143028998983E+04  energy without entropy=  -0.143024590739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0592
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4898: real time    3.4901
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6267: real time    3.6452

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3201283E-03  (-0.4334809E-03)
 number of electron     896.0000619 magnetization 
 augmentation part      199.9281097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.2645  2.2645  2.0233  1.6806  1.6806  1.3624  1.3624  1.3914  1.3914  1.0785
  1.0785  1.0933  0.6369  0.6369  0.7447  0.7447  0.7159  0.7159  0.6341  0.6341
  0.4847  0.4847  0.4413  0.4413  0.4691  0.4691  0.3271  0.3271  0.4027  0.4027
  0.4672  0.4672  0.2638  0.2963  0.2963  0.3510  0.3510  0.3748  0.4058

  free energy =  -0.143029030996E+04  energy without entropy=  -0.143024611469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1993(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0622
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1645: real time    2.1646
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2358: real time    2.2536

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2397307E-04  (-0.4688653E-04)
 number of electron     896.0000619 magnetization 
 augmentation part      199.9281097 magnetization 

  free energy =  -0.143029033393E+04  energy without entropy=  -0.143024616639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5576
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.04980-17131.08031-17123.19486   126.28550  -305.00445    25.13513
  Hartree  2613.75621  2641.04456  2625.74109    84.65323  -291.28727   -11.02699
  E(xc)   -3998.12779 -3995.37866 -3996.34820     0.26187    -0.63113    -0.99943
  Local    2191.45855  2208.66988  2210.30251  -200.02335   609.83903    -0.01968
  n-local -2683.55828 -2683.55828 -2683.55828     0.00000     0.00000     0.00000
  augment  1408.79665  1408.79665  1408.79665     0.00000     0.00000     0.00000
  Kinetic 10521.91533 10508.22742 10536.33204    -4.55631    -1.69325   -10.06238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.55938   -18.91022     2.43947     6.62093    11.22293     3.02664
  in kB       1.10772   -13.43303     1.73289     4.70323     7.97230     2.15000
  external pressure =       -3.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     15.16 kB
  Total+kin.    20.563       6.434      18.486       4.704       9.443       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.29033393 eV

  energy  without entropy=    -1430.24616639  energy(sigma->0) =    -1430.27561142
 
 d Force = 0.1009571E+00[-0.264E-01, 0.228E+00]  d Energy = 0.1008644E+00 0.927E-04
 d Force = 0.1429777E+02[ 0.124E+02, 0.162E+02]  d Ewald  = 0.1429799E+02-0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.290334  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.891647 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5329: real time    0.5861
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36878.91 KBytes
  max/ min on nodes  :       4627.97       4595.48

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3740: real time   15.5958


--------------------------------------- Iteration   1994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7777: real time    3.7781
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9042: real time    3.9357

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1766877E+00  (-0.5602512E-02)
 number of electron     896.0000496 magnetization 
 augmentation part      199.9273146 magnetization 

  free energy =  -0.143046699767E+04  energy without entropy=  -0.143043352840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0625
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6234: real time    3.6238
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7520: real time    3.7806

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7893193E-02  (-0.8513666E-02)
 number of electron     896.0000496 magnetization 
 augmentation part      199.9219260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.2352  2.2352  1.9641  1.7926  1.6740  1.3157  1.3157  1.2277  1.2277  0.8559
  0.8559  0.9295  0.9295  0.7431  0.7431  0.6814  0.5205  0.5205  0.5924  0.5924
  0.4201  0.4201  0.2367  0.3017  0.3017  0.3054  0.3054  0.4068  0.4068  0.4919
  0.3712  0.3712  0.4304  0.4304  0.4417  0.4417

  free energy =  -0.143047489087E+04  energy without entropy=  -0.143044156858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0634
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4333: real time    3.4336
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5712: real time    3.5933

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3310408E-03  (-0.4790606E-03)
 number of electron     896.0000496 magnetization 
 augmentation part      199.9226805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.2535  2.0545  2.0545  1.7953  1.5817  1.5817  1.3126  1.3126  1.2963  0.9438
  0.9438  0.7499  0.7499  0.8048  0.8048  0.7130  0.6739  0.6739  0.4938  0.4938
  0.5713  0.5713  0.4164  0.4164  0.2521  0.2964  0.2964  0.3071  0.3071  0.3964
  0.3964  0.3650  0.3650  0.4546  0.4546  0.4475  0.4126

  free energy =  -0.143047522191E+04  energy without entropy=  -0.143044179517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1994(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0795
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1753: real time    2.1756
       DOS:  cpu time    0.0021: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2370: real time    2.2841

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2123107E-04  (-0.5512547E-04)
 number of electron     896.0000496 magnetization 
 augmentation part      199.9226805 magnetization 

  free energy =  -0.143047524314E+04  energy without entropy=  -0.143044183294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.46696-17135.50045-17137.29800   126.69068  -318.21651    23.83575
  Hartree  2612.70754  2637.66239  2614.76203    86.97606  -298.66020   -11.21827
  E(xc)   -3998.13936 -3995.18832 -3996.31478     0.40008    -0.35959    -0.97016
  Local    2189.88832  2215.73752  2235.29216  -202.97420   629.66328     1.76817
  n-local -2683.36810 -2683.36810 -2683.36810     0.00000     0.00000     0.00000
  augment  1408.79694  1408.79694  1408.79694     0.00000     0.00000     0.00000
  Kinetic 10521.61885 10508.26334 10535.59713    -4.73251    -2.25669   -10.57563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       1.40576   -19.22817     1.83590     6.36011    10.17028     2.83986
  in kB       0.99859   -13.65889     1.30415     4.51796     7.22455     2.01732
  external pressure =       -3.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.93 kB
  Total+kin.    20.343       6.344      18.094       4.569       8.833      -0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.47524314 eV

  energy  without entropy=    -1430.44183294  energy(sigma->0) =    -1430.46410641
 
 d Force = 0.1848943E+00[ 0.551E-01, 0.315E+00]  d Energy = 0.1849092E+00-0.149E-04
 d Force = 0.1594073E+02[ 0.140E+02, 0.179E+02]  d Ewald  = 0.1594103E+02-0.307E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.475243  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.076556 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5294: real time    0.6034
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4626.70       4593.23

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   15.3985: real time   15.7067


--------------------------------------- Iteration   1995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0573
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7688: real time    3.7692
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8952: real time    3.9159

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2507643E+00  (-0.4834219E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.9158586 magnetization 

  free energy =  -0.143072598620E+04  energy without entropy=  -0.143070285795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6027: real time    3.6030
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7318: real time    3.7587

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7324156E-02  (-0.7992358E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.9114492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.1729  2.1414  2.1414  1.8075  1.8075  1.4516  1.2872  1.2872  1.2401  1.2401
  0.9601  0.9601  0.8775  0.6712  0.6712  0.7455  0.6930  0.6930  0.5229  0.5229
  0.6410  0.6410  0.3952  0.3952  0.5550  0.2911  0.2911  0.2605  0.3020  0.3020
  0.4018  0.4018  0.4663  0.4663  0.3759  0.3759  0.4473  0.4473  0.3718

  free energy =  -0.143073331036E+04  energy without entropy=  -0.143071027482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3204: real time    3.3207
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4603: real time    3.4869

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3057529E-03  (-0.4451894E-03)
 number of electron     896.0000356 magnetization 
 augmentation part      199.9123986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.1944  2.0931  2.0931  1.9054  1.5629  1.5629  1.3235  1.3235  1.0494  1.0494
  0.8184  0.8184  0.7381  0.7381  0.6980  0.4518  0.4518  0.5651  0.5651  0.5803
  0.5803  0.4791  0.4791  0.2703  0.2927  0.2927  0.3771  0.3771  0.4603  0.4603
  0.4588  0.3939  0.3939  0.3435  0.3736

  free energy =  -0.143073361611E+04  energy without entropy=  -0.143071052101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1995(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2893: real time    2.2896
       DOS:  cpu time    0.0021: real time    0.0413
    --------------------------------------------
      LOOP:  cpu time    2.3529: real time    2.4284

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2912253E-04  (-0.5424471E-04)
 number of electron     896.0000356 magnetization 
 augmentation part      199.9123986 magnetization 

  free energy =  -0.143073364523E+04  energy without entropy=  -0.143071052498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.97860-17140.22558-17151.44468   125.57788  -332.11241    21.56545
  Hartree  2611.16138  2633.55265  2603.82564    88.05522  -306.13403   -12.10624
  E(xc)   -3998.07192 -3994.95783 -3996.22726     0.52336    -0.06673    -0.91257
  Local    2189.57958  2223.62475  2260.00987  -203.20121   650.13875     5.04349
  n-local -2682.96261 -2682.96261 -2682.96261     0.00000     0.00000     0.00000
  augment  1408.79941  1408.79941  1408.79941     0.00000     0.00000     0.00000
  Kinetic 10520.99158 10508.01780 10534.56094    -4.89296    -2.84741   -11.05828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.88734   -19.78289     0.92982     6.06229     8.97817     2.53184
  in kB       0.63033   -14.05294     0.66051     4.30640     6.37772     1.79852
  external pressure =       -4.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     14.48 kB
  Total+kin.    19.836       6.086      17.509       4.408       8.128      -0.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.73364523 eV

  energy  without entropy=    -1430.71052498  energy(sigma->0) =    -1430.72593848
 
 d Force = 0.2584723E+00[ 0.126E+00, 0.391E+00]  d Energy = 0.2584021E+00 0.702E-04
 d Force = 0.1738328E+02[ 0.154E+02, 0.194E+02]  d Ewald  = 0.1738372E+02-0.433E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.733645  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.334958 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5283: real time    0.5853
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4626.42       4595.20

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.991
     LOOP+:  cpu time   15.3742: real time   15.6526


--------------------------------------- Iteration   1996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7250: real time    3.7254
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8521: real time    3.8746

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3127922E+00  (-0.4085249E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.9022029 magnetization 

  free energy =  -0.143104640828E+04  energy without entropy=  -0.143103220354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0585
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6323: real time    3.6326
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.7861

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6597031E-02  (-0.7317701E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.8985720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.2224  2.1881  2.1881  1.8266  1.6024  1.6024  1.3614  1.3614  1.0162  1.0162
  1.0240  1.0240  0.6314  0.6314  0.7378  0.7378  0.4582  0.4582  0.5933  0.5933
  0.6364  0.4551  0.4551  0.3808  0.3808  0.2789  0.2789  0.2831  0.5013  0.4738
  0.4738  0.3229  0.4352  0.4352  0.3833  0.3833  0.3814

  free energy =  -0.143105300531E+04  energy without entropy=  -0.143103908232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0608
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.2817: real time    3.2836
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4120: real time    3.4400

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2514221E-03  (-0.4026302E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.8981360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.2396  2.1743  2.1743  1.8260  1.6147  1.6147  1.3576  1.3576  1.1284  1.1284
  1.0090  1.0090  0.7508  0.7508  0.6463  0.6463  0.6750  0.4815  0.4815  0.5369
  0.5369  0.3823  0.3823  0.2849  0.2849  0.2640  0.5148  0.5148  0.4111  0.4111
  0.3806  0.3806  0.4232  0.4232  0.4463  0.4463  0.3682  0.3682

  free energy =  -0.143105325673E+04  energy without entropy=  -0.143103911894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1996(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1192: real time    2.1194
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1819: real time    2.2080

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3230626E-04  (-0.4253358E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.8981360 magnetization 

  free energy =  -0.143105328904E+04  energy without entropy=  -0.143103921172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1969: real time    0.1970
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.54874-17145.16017-17165.53693   123.12807  -346.58525    18.37742
  Hartree  2609.21010  2628.85819  2592.86136    88.37347  -314.10854   -13.24855
  E(xc)   -3997.92046 -3994.68026 -3996.08258     0.63374     0.23927    -0.83491
  Local    2190.43991  2232.16444  2284.52195  -201.37316   671.56812     9.25900
  n-local -2682.35912 -2682.35912 -2682.35912     0.00000     0.00000     0.00000
  augment  1408.82058  1408.82058  1408.82058     0.00000     0.00000     0.00000
  Kinetic 10520.06749 10507.55655 10533.32058    -5.04829    -3.42950   -11.45915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07828   -20.43128    -0.08563     5.71383     7.68410     2.09382
  in kB       0.05560   -14.51353    -0.06083     4.05887     5.45846     1.48736
  external pressure =       -4.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     13.91 kB
  Total+kin.    19.102       5.758      16.861       4.208       7.349      -1.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.05328904 eV

  energy  without entropy=    -1431.03921172  energy(sigma->0) =    -1431.04859660
 
 d Force = 0.3197934E+00[ 0.184E+00, 0.455E+00]  d Energy = 0.3196438E+00 0.150E-03
 d Force = 0.1859669E+02[ 0.166E+02, 0.206E+02]  d Ewald  = 0.1859725E+02-0.563E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.053289  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.654602 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5297: real time    0.5831
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4624.73       4595.77

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time   15.1511: real time   15.3609


--------------------------------------- Iteration   1997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7020: real time    3.7023
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0601
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8285: real time    3.8542

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3612400E+00  (-0.4514640E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8869216 magnetization 

  free energy =  -0.143141449676E+04  energy without entropy=  -0.143140733186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0837
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6237: real time    3.6253
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7523: real time    3.8045

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6133601E-02  (-0.6809149E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8819053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8205
  2.3436  2.0623  2.0623  1.6825  1.6825  1.3476  1.3476  1.2981  1.2981  0.8946
  0.8946  0.7919  0.7919  0.6112  0.6112  0.6760  0.6760  0.4900  0.4900  0.6050
  0.6050  0.4201  0.4201  0.2495  0.4706  0.4706  0.3364  0.3364  0.3052  0.3910
  0.3910  0.4546  0.4546  0.3599  0.3962

  free energy =  -0.143142063036E+04  energy without entropy=  -0.143141354399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0612
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4036: real time    3.4039
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5324: real time    3.5598

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2646091E-03  (-0.3782946E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8817802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.3426  2.0690  2.0690  1.7127  1.7127  1.3975  1.3975  1.3079  1.3079  0.8717
  0.8717  0.8878  0.8878  0.6589  0.6589  0.6822  0.6822  0.4875  0.4875  0.5145
  0.5145  0.5296  0.5296  0.4022  0.4022  0.5332  0.2426  0.3410  0.3410  0.3065
  0.4435  0.4435  0.3907  0.3907  0.3604  0.3698

  free energy =  -0.143142089497E+04  energy without entropy=  -0.143141370134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1997(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0613
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1533: real time    2.1535
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2224: real time    2.2422

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1366936E-04  (-0.3967434E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8817802 magnetization 

  free energy =  -0.143142090864E+04  energy without entropy=  -0.143141382068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.11680-17150.20896-17179.48212   119.53485  -361.51336    14.32173
  Hartree  2606.75472  2623.46624  2581.85802    87.54925  -322.23999   -14.89658
  E(xc)   -3997.68886 -3994.37157 -3995.88891     0.72769     0.55273    -0.73810
  Local    2192.55459  2241.37087  2308.66165  -197.26939   693.46686    14.65906
  n-local -2681.58693 -2681.58693 -2681.58693     0.00000     0.00000     0.00000
  augment  1408.86182  1408.86182  1408.86182     0.00000     0.00000     0.00000
  Kinetic 10518.78569 10506.90169 10531.91268    -5.17768    -3.98298   -11.75976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.06727   -21.19833    -1.29526     5.36472     6.28326     1.58635
  in kB      -0.75814   -15.05841    -0.92010     3.81087     4.46337     1.12688
  external pressure =       -5.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     13.18 kB
  Total+kin.    18.115       5.342      16.085       4.003       6.489      -1.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.42090864 eV

  energy  without entropy=    -1431.41382068  energy(sigma->0) =    -1431.41854598
 
 d Force = 0.3678869E+00[ 0.229E+00, 0.506E+00]  d Energy = 0.3676196E+00 0.267E-03
 d Force = 0.1956115E+02[ 0.175E+02, 0.216E+02]  d Ewald  = 0.1956186E+02-0.716E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.420909  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.022221 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5350: real time    0.6359
    FEWALD:  cpu time    0.0092: real time    0.0094

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4622.06       4595.34

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time   15.2816: real time   15.5851


--------------------------------------- Iteration   1998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0577
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7481: real time    3.7484
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8757: real time    3.8967

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3958620E+00  (-0.4082164E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8695850 magnetization 

  free energy =  -0.143181675695E+04  energy without entropy=  -0.143181435890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6158: real time    3.6161
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7531: real time    3.7725

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5900540E-02  (-0.6504801E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8623187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.3429  2.0698  2.0698  1.9332  1.4342  1.4342  1.4317  1.3221  1.3221  1.0148
  1.0148  0.9268  0.9268  0.7533  0.7533  0.6235  0.6235  0.5003  0.5003  0.5436
  0.5436  0.4126  0.4126  0.2430  0.5316  0.5316  0.5699  0.3442  0.3442  0.3196
  0.3196  0.3990  0.3990  0.4660  0.4468  0.4468  0.3661  0.3953

  free energy =  -0.143182265749E+04  energy without entropy=  -0.143182027973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.2928: real time    3.2931
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4291: real time    3.4482

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2500527E-03  (-0.3490542E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8642458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  2.3482  2.0446  2.0446  2.0095  1.6573  1.3280  1.3280  1.3464  1.3464  1.0284
  1.0284  0.9006  0.9006  0.8320  0.8320  0.6625  0.6625  0.6627  0.6627  0.4716
  0.4716  0.5906  0.5906  0.2426  0.4831  0.4831  0.3882  0.3882  0.3387  0.3387
  0.3189  0.3189  0.3373  0.4603  0.4603  0.4275  0.4275  0.4301  0.3892

  free energy =  -0.143182290755E+04  energy without entropy=  -0.143182068045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1998(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0595
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1479: real time    2.1482
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2188: real time    2.2353

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2699070E-04  (-0.4104625E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.8642458 magnetization 

  free energy =  -0.143182293454E+04  energy without entropy=  -0.143182061083E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5556: real time    0.5557
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.60099-17155.28375-17193.18828   114.99491  -376.76121     9.44310
  Hartree  2603.80838  2617.94705  2571.00042    86.06349  -330.38840   -17.02797
  E(xc)   -3997.38348 -3994.03554 -3995.65083     0.80221     0.86942    -0.62893
  Local    2195.88612  2250.63361  2332.23780  -191.60028   715.56007    21.17890
  n-local -2680.67119 -2680.67119 -2680.67119     0.00000     0.00000     0.00000
  augment  1408.92778  1408.92778  1408.92778     0.00000     0.00000     0.00000
  Kinetic 10517.20455 10506.13980 10530.41758    -5.24300    -4.47718   -11.91478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.46030   -21.97372    -2.55820     5.01733     4.80270     1.05032
  in kB      -1.74770   -15.60921    -1.81724     3.56410     3.41164     0.74610
  external pressure =       -6.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     12.38 kB
  Total+kin.    16.945       4.914      15.272       3.793       5.561      -1.815


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.82293454 eV

  energy  without entropy=    -1431.82061083  energy(sigma->0) =    -1431.82215997
 
 d Force = 0.4024346E+00[ 0.261E+00, 0.544E+00]  d Energy = 0.4020259E+00 0.409E-03
 d Force = 0.2026438E+02[ 0.181E+02, 0.224E+02]  d Ewald  = 0.2026523E+02-0.855E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.822935  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.424247 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5290: real time    0.5830
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4619.25       4594.36

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time   15.2235: real time   15.4098


--------------------------------------- Iteration   1999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0573
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7094: real time    3.7098
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8365: real time    3.8570

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4167018E+00  (-0.4039353E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.8494074 magnetization 

  free energy =  -0.143223960937E+04  energy without entropy=  -0.143223983339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6678: real time    3.6682
       DOS:  cpu time    0.0020: real time    0.0257
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7969: real time    3.8462

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6176788E-02  (-0.6884187E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.8425805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2863  1.9763  1.9763  1.9714  1.4690  1.4690  1.3781  1.0233  1.0233  0.9488
  0.8650  0.8650  0.8583  0.6462  0.6462  0.4976  0.4976  0.6502  0.6502  0.5888
  0.5888  0.3851  0.3851  0.2578  0.3133  0.3133  0.4326  0.4326  0.4632  0.4632
  0.4702  0.3305  0.3305  0.3519  0.4202  0.3921

  free energy =  -0.143224578616E+04  energy without entropy=  -0.143224602727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1478
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3085: real time    3.3088
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4370: real time    3.5500

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2394623E-03  (-0.3978247E-03)
 number of electron     895.9999666 magnetization 
 augmentation part      199.8435790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2869  2.0003  2.0003  1.9579  1.4690  1.4259  1.4259  1.0191  1.0191  1.0140
  1.0140  0.8476  0.8476  0.6285  0.6285  0.7008  0.7008  0.5026  0.5026  0.3992
  0.3992  0.5709  0.5709  0.3500  0.3500  0.2581  0.4752  0.4752  0.3350  0.3350
  0.4699  0.4284  0.4284  0.3329  0.3329  0.3658  0.4042

  free energy =  -0.143224602562E+04  energy without entropy=  -0.143224637699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   1999(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0602
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.1697: real time    2.1700
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2414: real time    2.2603

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2337858E-04  (-0.4375436E-04)
 number of electron     895.9999666 magnetization 
 augmentation part      199.8435790 magnetization 

  free energy =  -0.143224604900E+04  energy without entropy=  -0.143224642861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5685: real time    0.5687
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.90480-17160.30483-17206.56360   109.70380  -392.17968     3.78389
  Hartree  2600.83712  2612.07582  2560.40211    83.74903  -338.69379   -19.49211
  E(xc)   -3997.01841 -3993.69062 -3995.38052     0.85969     1.17623    -0.50971
  Local    2199.88596  2260.16411  2355.08945  -184.35643   737.86117    28.61657
  n-local -2679.61900 -2679.61900 -2679.61900     0.00000     0.00000     0.00000
  augment  1408.99935  1408.99935  1408.99935     0.00000     0.00000     0.00000
  Kinetic 10515.30314 10505.29010 10528.83733    -5.24000    -4.87305   -11.90637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.14812   -22.71655    -3.86637     4.71609     3.29087     0.49227
  in kB      -2.94665   -16.13689    -2.74651     3.35011     2.33770     0.34969
  external pressure =       -7.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     11.50 kB
  Total+kin.    15.567       4.502      14.424       3.609       4.599      -2.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.24604900 eV

  energy  without entropy=    -1432.24642861  energy(sigma->0) =    -1432.24617553
 
 d Force = 0.4234022E+00[ 0.280E+00, 0.567E+00]  d Energy = 0.4231145E+00 0.288E-03
 d Force = 0.2069924E+02[ 0.185E+02, 0.229E+02]  d Ewald  = 0.2070024E+02-0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.246049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.847362 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5263: real time    0.5842
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4621.78       4593.66

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.2598: real time   15.6099


--------------------------------------- Iteration   2000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0594
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7765: real time    3.7768
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9012: real time    3.9254

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4238243E+00  (-0.4543822E-02)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8265748 magnetization 

  free energy =  -0.143266984996E+04  energy without entropy=  -0.143267059972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6681: real time    3.6685
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8274

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7097036E-02  (-0.7756233E-02)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8214588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.3084  2.0395  2.0395  1.9808  1.5722  1.5722  1.1783  1.1783  1.0458  1.0458
  1.0014  0.9270  0.9270  0.7812  0.7812  0.6697  0.6697  0.4991  0.4991  0.6589
  0.3551  0.3551  0.5147  0.5147  0.5470  0.5470  0.2524  0.4365  0.4365  0.3106
  0.3106  0.3120  0.3120  0.3527  0.3527  0.4341  0.4341  0.4590  0.4116

  free energy =  -0.143267694700E+04  energy without entropy=  -0.143267798337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0720
    SETDIJ:  cpu time    0.0253: real time    0.0261
     EDDAV:  cpu time    3.3421: real time    3.3425
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4706: real time    3.5101

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3122928E-03  (-0.4241280E-03)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8221913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.1019  2.1019  2.0362  2.0362  1.6098  1.2971  1.2971  1.1784  1.0189  1.0189
  0.7891  0.7891  0.6552  0.6552  0.4610  0.4610  0.6189  0.6189  0.6460  0.4535
  0.4535  0.4879  0.4879  0.3548  0.3548  0.2829  0.2829  0.4950  0.4950  0.4030
  0.4030  0.2995  0.3641  0.3641  0.4061

  free energy =  -0.143267725929E+04  energy without entropy=  -0.143267812045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2000(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0607
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2042: real time    2.2044
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2742: real time    2.2919

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1520863E-04  (-0.5138946E-04)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8221913 magnetization 

  free energy =  -0.143267727450E+04  energy without entropy=  -0.143267820008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5644: real time    0.5645
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.92234-17165.20503-17219.51231   103.84939  -407.60901    -2.61498
  Hartree  2597.53140  2605.79164  2550.01414    80.97452  -346.99451   -22.18775
  E(xc)   -3996.60060 -3993.34307 -3995.08414     0.89925     1.47289    -0.38411
  Local    2204.77631  2269.90793  2377.15150  -176.11451   760.08675    36.86064
  n-local -2678.50296 -2678.50296 -2678.50296     0.00000     0.00000     0.00000
  augment  1409.07536  1409.07536  1409.07536     0.00000     0.00000     0.00000
  Kinetic 10513.18245 10504.44534 10527.25688    -5.14102    -5.18768   -11.72890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.09185   -23.46228    -5.23300     4.46762     1.76844    -0.05509
  in kB      -4.32739   -16.66662    -3.71730     3.17361     1.25623    -0.03913
  external pressure =       -8.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     10.54 kB
  Total+kin.    14.014       4.082      13.526       3.457       3.612      -2.551


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.67727450 eV

  energy  without entropy=    -1432.67820008  energy(sigma->0) =    -1432.67758303
 
 d Force = 0.4315692E+00[ 0.286E+00, 0.577E+00]  d Energy = 0.4312255E+00 0.344E-03
 d Force = 0.2086534E+02[ 0.187E+02, 0.231E+02]  d Ewald  = 0.2086648E+02-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.677275  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.278587 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5289: real time    0.5897
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4620.09       4595.20

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.3788: real time   15.6241


--------------------------------------- Iteration   2001(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0562
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    3.7230: real time    3.7234
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8525: real time    3.8708

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4195755E+00  (-0.5117627E-02)
 number of electron     895.9999335 magnetization 
 augmentation part      199.8055641 magnetization 

  free energy =  -0.143309683479E+04  energy without entropy=  -0.143309613406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2001(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0597
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6563: real time    3.6567
       DOS:  cpu time    0.0022: real time    0.0272
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8364

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7641063E-02  (-0.8323370E-02)
 number of electron     895.9999335 magnetization 
 augmentation part      199.7992602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.1304  2.1304  2.0067  2.0067  1.6754  1.4073  1.4073  1.0861  1.0861  1.0417
  1.0417  0.7165  0.7165  0.6801  0.6801  0.4709  0.4709  0.6868  0.6635  0.5097
  0.5097  0.5980  0.5980  0.2730  0.2730  0.4105  0.4105  0.3803  0.3803  0.4490
  0.4490  0.3242  0.4071  0.4071  0.3677  0.3677  0.3577

  free energy =  -0.143310447586E+04  energy without entropy=  -0.143310397727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2001(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.1743
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3735: real time    3.3744
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5030: real time    3.6440

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3511414E-03  (-0.4456086E-03)
 number of electron     895.9999335 magnetization 
 augmentation part      199.8001025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.1761  2.1761  1.9765  1.9765  1.7895  1.4114  1.4114  1.1350  1.1350  1.1239
  0.9526  0.7836  0.7836  0.6912  0.6912  0.5910  0.5910  0.6769  0.6352  0.6352
  0.4637  0.4637  0.4047  0.4047  0.5916  0.4630  0.4630  0.2671  0.2671  0.3706
  0.3706  0.3238  0.4232  0.3844  0.3844  0.3718  0.3718  0.3685

  free energy =  -0.143310482700E+04  energy without entropy=  -0.143310433910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2001(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0603
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1608: real time    2.1610
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2235: real time    2.2493

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2081806E-04  (-0.4436329E-04)
 number of electron     895.9999335 magnetization 
 augmentation part      199.8001025 magnetization 

  free energy =  -0.143310484782E+04  energy without entropy=  -0.143310431955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0680: real time    0.0680
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.54472-17169.92974-17231.93518    97.60917  -422.88138    -9.71066
  Hartree  2594.19420  2599.50105  2540.31424    77.69604  -355.42559   -25.28595
  E(xc)   -3996.14335 -3992.99757 -3994.77306     0.92057     1.75715    -0.25463
  Local    2210.30207  2279.56893  2397.95521  -166.99939   782.25099    46.02437
  n-local -2677.37137 -2677.37137 -2677.37137     0.00000     0.00000     0.00000
  augment  1409.15931  1409.15931  1409.15931     0.00000     0.00000     0.00000
  Kinetic 10510.87463 10503.61830 10525.67823    -4.94302    -5.43635   -11.36018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.16072   -24.08257    -6.60411     4.28336     0.26482    -0.58705
  in kB      -5.79703   -17.10725    -4.69128     3.04272     0.18812    -0.41702
  external pressure =       -9.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      9.58 kB
  Total+kin.    12.382       3.744      12.612       3.347       2.621      -2.874


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.10484782 eV

  energy  without entropy=    -1433.10431955  energy(sigma->0) =    -1433.10467173
 
 d Force = 0.4281594E+00[ 0.281E+00, 0.575E+00]  d Energy = 0.4275733E+00 0.586E-03
 d Force = 0.2076844E+02[ 0.185E+02, 0.230E+02]  d Ewald  = 0.2076970E+02-0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.104848  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.706160 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5256: real time    0.5829
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4621.08       4592.67

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.3187: real time   15.8105


--------------------------------------- Iteration   2002(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0597
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7492: real time    3.7495
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8767: real time    3.9000

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4035443E+00  (-0.5923107E-02)
 number of electron     895.9999296 magnetization 
 augmentation part      199.7846671 magnetization 

  free energy =  -0.143350837134E+04  energy without entropy=  -0.143350453536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2002(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6486: real time    3.6490
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8023

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9282418E-02  (-0.9964299E-02)
 number of electron     895.9999296 magnetization 
 augmentation part      199.7796186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.1575  2.1575  2.0254  2.0254  1.4778  1.4037  1.4037  1.0657  1.0439  1.0439
  0.8991  0.8991  0.7305  0.7305  0.7182  0.7182  0.4870  0.4870  0.6542  0.5637
  0.4716  0.4716  0.2535  0.2535  0.4298  0.4298  0.3618  0.3618  0.3242  0.3594
  0.3594  0.4393  0.4052  0.4052  0.4033

  free energy =  -0.143351765375E+04  energy without entropy=  -0.143351387919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2002(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0622
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4426: real time    3.4429
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5717: real time    3.6006

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4058972E-03  (-0.5504926E-03)
 number of electron     895.9999296 magnetization 
 augmentation part      199.7794793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.2380  2.1195  2.1195  1.9746  1.5984  1.5984  1.1611  1.1611  1.0791  1.0791
  0.8372  0.8372  0.7241  0.7241  0.8102  0.8102  0.7362  0.4891  0.4891  0.6371
  0.4667  0.4667  0.2540  0.2540  0.3564  0.3564  0.4479  0.4479  0.3159  0.4122
  0.4122  0.4033  0.4033  0.3674  0.3828  0.4032

  free energy =  -0.143351805965E+04  energy without entropy=  -0.143351419610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2002(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0613
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3347: real time    2.3349
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4052: real time    2.4232

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3533392E-04  (-0.6685939E-04)
 number of electron     895.9999296 magnetization 
 augmentation part      199.7794793 magnetization 

  free energy =  -0.143351809498E+04  energy without entropy=  -0.143351428224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5561: real time    0.5562
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.66183-17174.43988-17243.72310    91.14742  -437.82345   -17.45621
  Hartree  2590.56628  2592.98844  2531.05409    74.13860  -363.78722   -28.70735
  E(xc)   -3995.65752 -3992.66246 -3994.44948     0.92784     2.02686    -0.12440
  Local    2216.56879  2289.23542  2417.63862  -157.41743   804.01168    56.02180
  n-local -2676.28269 -2676.28269 -2676.28269     0.00000     0.00000     0.00000
  augment  1409.26326  1409.26326  1409.26326     0.00000     0.00000     0.00000
  Kinetic 10508.49267 10502.88509 10524.13334    -4.67196    -5.65997   -10.81950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.34251   -24.64430    -7.99744     4.12447    -1.23210    -1.08565
  in kB      -7.34688   -17.50628    -5.68104     2.92985    -0.87523    -0.77120
  external pressure =      -10.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      8.60 kB
  Total+kin.    10.684       3.440      11.667       3.254       1.615      -3.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.51809498 eV

  energy  without entropy=    -1433.51428224  energy(sigma->0) =    -1433.51682407
 
 d Force = 0.4138061E+00[ 0.265E+00, 0.562E+00]  d Energy = 0.4132472E+00 0.559E-03
 d Force = 0.2041396E+02[ 0.181E+02, 0.227E+02]  d Ewald  = 0.2041532E+02-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.518095  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.119408 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5235: real time    0.5898
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4623.05       4594.22

    ORTHCH:  cpu time    0.2603: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.5726: real time   15.7925


--------------------------------------- Iteration   2003(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0585
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7455: real time    3.7458
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8709: real time    3.8934

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3804307E+00  (-0.5934329E-02)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7636229 magnetization 

  free energy =  -0.143389849030E+04  energy without entropy=  -0.143389038064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2003(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0601
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6403: real time    3.6406
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0602
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7695: real time    3.7975

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8492499E-02  (-0.9203586E-02)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7563953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8220
  2.2500  2.1164  2.1164  1.9454  1.9454  1.3880  1.3880  1.2093  1.2093  1.0315
  1.0315  0.8755  0.8755  0.7381  0.7381  0.7942  0.7942  0.4833  0.4833  0.6275
  0.5029  0.5029  0.2574  0.2574  0.5517  0.3741  0.3741  0.2977  0.4449  0.4449
  0.4154  0.4154  0.4623  0.3587  0.3587  0.3540  0.4119  0.4119

  free energy =  -0.143390698280E+04  energy without entropy=  -0.143389879110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2003(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3116: real time    3.3120
       DOS:  cpu time    0.0018: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4429: real time    3.4792

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3886753E-03  (-0.5219349E-03)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7574447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.1977  2.0957  2.0957  1.9824  1.9824  1.4076  1.2499  1.2499  1.2728  1.1089
  1.1089  0.9215  0.9215  0.7286  0.7286  0.7632  0.7632  0.4888  0.4888  0.6524
  0.6246  0.6246  0.4814  0.4814  0.4040  0.4040  0.2645  0.2645  0.3519  0.3519
  0.3043  0.4116  0.4116  0.4449  0.4259  0.4259  0.3505  0.3830  0.3830

  free energy =  -0.143390737148E+04  energy without entropy=  -0.143389922240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2003(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2962: real time    2.2965
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3579: real time    2.3923

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4655118E-04  (-0.6866035E-04)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7574447 magnetization 

  free energy =  -0.143390741803E+04  energy without entropy=  -0.143389913873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5579: real time    0.5580
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17092.17016-17178.71432-17254.75945    84.61169  -452.26045   -25.79902
  Hartree  2586.78151  2586.39370  2522.49779    70.38340  -371.94550   -32.44624
  E(xc)   -3995.16811 -3992.35239 -3994.13328     0.92126     2.28294     0.00775
  Local    2223.35064  2298.83208  2435.85127  -147.57669   825.14083    66.82605
  n-local -2675.27492 -2675.27492 -2675.27492     0.00000     0.00000     0.00000
  augment  1409.35250  1409.35250  1409.35250     0.00000     0.00000     0.00000
  Kinetic 10506.13067 10502.23181 10522.59747    -4.33942    -5.88049   -10.12835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.62935   -25.16302    -9.50012     4.00022    -2.66266    -1.53981
  in kB      -8.97137   -17.87476    -6.74849     2.84159    -1.89144    -1.09382
  external pressure =      -11.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      7.57 kB
  Total+kin.     8.928       3.160      10.627       3.186       0.636      -3.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.90741803 eV

  energy  without entropy=    -1433.89913873  energy(sigma->0) =    -1433.90465826
 
 d Force = 0.3898668E+00[ 0.240E+00, 0.539E+00]  d Energy = 0.3893230E+00 0.544E-03
 d Force = 0.1981768E+02[ 0.175E+02, 0.221E+02]  d Ewald  = 0.1981911E+02-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.907418  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.508731 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5309: real time    0.5980
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36841.64 KBytes
  max/ min on nodes  :       4622.34       4593.52

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.3946: real time   15.6509


--------------------------------------- Iteration   2004(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0590
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7180: real time    3.7183
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.8675

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3480179E+00  (-0.5837040E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7409047 magnetization 

  free energy =  -0.143425538934E+04  energy without entropy=  -0.143424221628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2004(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6485: real time    3.6489
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7849: real time    3.8050

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8326229E-02  (-0.9063399E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7356615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.3410  2.2501  1.9880  1.8766  1.8766  1.2913  1.2330  1.2330  1.0537  1.0537
  0.9419  0.9419  0.7987  0.7987  0.6129  0.6129  0.4849  0.4849  0.6356  0.4882
  0.4882  0.5309  0.4165  0.4165  0.2636  0.3619  0.3619  0.2918  0.3180  0.3399
  0.3399  0.4314  0.4314  0.4099  0.4099  0.3850

  free energy =  -0.143426371557E+04  energy without entropy=  -0.143425092116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2004(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0575
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.4058: real time    3.4062
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5341: real time    3.5584

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3772914E-03  (-0.5010789E-03)
 number of electron     895.9999471 magnetization 
 augmentation part      199.7364168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.3276  2.2655  1.9668  1.9668  1.7914  1.2877  1.2877  1.2877  1.0412  1.0412
  0.9633  0.9633  0.7995  0.7995  0.6537  0.6537  0.6437  0.4841  0.4841  0.5061
  0.5061  0.4206  0.4206  0.2646  0.4991  0.2983  0.2983  0.3590  0.3590  0.3442
  0.3442  0.4227  0.4227  0.4203  0.4203  0.4184  0.4184

  free energy =  -0.143426409286E+04  energy without entropy=  -0.143425132709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2004(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0579
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2308: real time    2.2314
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2928: real time    2.3169

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3567551E-04  (-0.5453244E-04)
 number of electron     895.9999471 magnetization 
 augmentation part      199.7364168 magnetization 

  free energy =  -0.143426412854E+04  energy without entropy=  -0.143425143873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5673: real time    0.5674
    STRESS:  cpu time    0.2008: real time    0.2009
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.97257-17182.74539-17264.92028    78.12930  -466.01896   -34.68007
  Hartree  2583.32199  2579.81440  2514.45995    66.44862  -379.82013   -36.41692
  E(xc)   -3994.69017 -3992.07457 -3993.83536     0.90620     2.52117     0.14070
  Local    2230.03615  2308.26778  2452.66768  -137.59623   845.42417    78.34206
  n-local -2674.32087 -2674.32087 -2674.32087     0.00000     0.00000     0.00000
  augment  1409.42034  1409.42034  1409.42034     0.00000     0.00000     0.00000
  Kinetic 10503.85056 10501.68105 10521.09520    -3.98374    -6.10112    -9.30468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.98604   -25.58874   -11.06482     3.90416    -3.99487    -1.91892
  in kB     -10.64546   -18.17717    -7.85999     2.77335    -2.83779    -1.36312
  external pressure =      -12.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      6.54 kB
  Total+kin.     7.143       2.937       9.525       3.143      -0.292      -3.594


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26412854 eV

  energy  without entropy=    -1434.25143873  energy(sigma->0) =    -1434.25989860
 
 d Force = 0.3574017E+00[ 0.207E+00, 0.508E+00]  d Energy = 0.3567105E+00 0.691E-03
 d Force = 0.1899274E+02[ 0.166E+02, 0.213E+02]  d Ewald  = 0.1899424E+02-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.264129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.865441 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5323: real time    0.5861
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4622.34       4593.94

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.4071: real time   15.6131


--------------------------------------- Iteration   2005(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0574
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8106: real time    3.8109
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9372: real time    3.9578

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3086244E+00  (-0.5687018E-02)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7201863 magnetization 

  free energy =  -0.143457271725E+04  energy without entropy=  -0.143455639819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2005(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0590
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6949: real time    3.6952
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8253: real time    3.8500

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7710564E-02  (-0.8427031E-02)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7153335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.3147  2.2498  1.9695  1.9695  1.8154  1.3333  1.3333  1.2553  1.0758  1.0758
  1.0765  1.0765  0.8194  0.8194  0.8197  0.8197  0.6439  0.4875  0.4875  0.5139
  0.5139  0.5269  0.5269  0.4257  0.4257  0.2582  0.2582  0.4146  0.4146  0.4178
  0.4178  0.3990  0.3990  0.3182  0.3182  0.3484  0.3484  0.3802  0.3802

  free energy =  -0.143458042781E+04  energy without entropy=  -0.143456392344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2005(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0628
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3709: real time    3.3712
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5071: real time    3.5282

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3466814E-03  (-0.4674349E-03)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7161499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8114
  2.2232  2.0864  1.8926  1.8168  1.8168  1.4358  1.4358  1.3194  1.0227  1.0227
  1.0056  0.7511  0.7511  0.7084  0.7084  0.6526  0.2042  0.4972  0.4972  0.4511
  0.4511  0.5821  0.2458  0.4976  0.4976  0.2700  0.4370  0.4370  0.3720  0.3720
  0.3531  0.3531  0.4034  0.4145  0.4145

  free energy =  -0.143458077449E+04  energy without entropy=  -0.143456429714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2005(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0606
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2071: real time    2.2072
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2781: real time    2.2965

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3443655E-04  (-0.5648071E-04)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7161499 magnetization 

  free energy =  -0.143458080893E+04  energy without entropy=  -0.143456439771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0861: real time    0.0861
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5587: real time    0.5866
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.97986-17186.53989-17274.07572    71.80692  -478.92997   -44.03172
  Hartree  2579.77694  2573.37098  2507.28235    62.43699  -387.43145   -40.57078
  E(xc)   -3994.23309 -3991.82644 -3993.55610     0.88828     2.74266     0.27207
  Local    2237.04269  2317.44194  2467.71019  -127.69474   864.73313    90.44094
  n-local -2673.48543 -2673.48543 -2673.48543     0.00000     0.00000     0.00000
  augment  1409.47731  1409.47731  1409.47731     0.00000     0.00000     0.00000
  Kinetic 10501.80029 10501.22793 10519.61179    -3.67061    -6.33893    -8.37905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.23263   -25.96508   -12.66710     3.76684    -5.22456    -2.26855
  in kB     -12.24134   -18.44451    -8.99818     2.67581    -3.71131    -1.61148
  external pressure =      -13.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.53 kB
  Total+kin.     5.457       2.740       8.380       3.078      -1.166      -3.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.58080893 eV

  energy  without entropy=    -1434.56439771  energy(sigma->0) =    -1434.57533852
 
 d Force = 0.3173843E+00[ 0.167E+00, 0.468E+00]  d Energy = 0.3166804E+00 0.704E-03
 d Force = 0.1795535E+02[ 0.156E+02, 0.203E+02]  d Ewald  = 0.1795688E+02-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.580809  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.182122 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5289: real time    0.6107
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4622.20       4594.78

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
     LOOP+:  cpu time   15.5067: real time   15.8591


--------------------------------------- Iteration   2006(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0575
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7094: real time    3.7096
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8351: real time    3.8566

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2615735E+00  (-0.5880544E-02)
 number of electron     895.9999679 magnetization 
 augmentation part      199.7027553 magnetization 

  free energy =  -0.143484234802E+04  energy without entropy=  -0.143482350333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2006(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0595
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6499: real time    3.6501
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8042

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8344407E-02  (-0.9026665E-02)
 number of electron     895.9999679 magnetization 
 augmentation part      199.6987065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.1698  2.1698  1.8570  1.8570  1.8671  1.4362  1.4362  1.2279  1.1120  1.1120
  0.9992  0.7944  0.7944  0.7400  0.7400  0.7407  0.7407  0.5067  0.5067  0.4885
  0.4885  0.2346  0.5232  0.2650  0.4214  0.4214  0.3440  0.3440  0.3087  0.4509
  0.4509  0.3658  0.3658  0.4186  0.4186  0.3836  0.4032

  free energy =  -0.143485069243E+04  energy without entropy=  -0.143483219626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2006(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.1011
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4093: real time    3.4096
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5493: real time    3.6054

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3870849E-03  (-0.4997924E-03)
 number of electron     895.9999679 magnetization 
 augmentation part      199.6991751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.2052  2.0737  1.8744  1.8744  1.8377  1.4938  1.4938  1.2268  1.2268  1.0586
  1.0586  0.7828  0.7828  0.7377  0.7377  0.7587  0.7587  0.5641  0.5641  0.4726
  0.4726  0.2353  0.4282  0.4282  0.3721  0.3721  0.4929  0.4929  0.2729  0.2826
  0.4282  0.4282  0.3627  0.3627  0.4554  0.4121  0.4121  0.4001

  free energy =  -0.143485107951E+04  energy without entropy=  -0.143483235387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2006(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0652
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1963: real time    2.1965
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2570: real time    2.2935

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3258046E-04  (-0.5522252E-04)
 number of electron     895.9999679 magnetization 
 augmentation part      199.6991751 magnetization 

  free energy =  -0.143485111209E+04  energy without entropy=  -0.143483252317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0949: real time    0.0949
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5619: real time    0.5695
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.11194-17190.11719-17282.09186    65.72873  -490.83454   -53.77927
  Hartree  2576.37091  2567.02144  2500.94828    58.45710  -394.84890   -45.12595
  E(xc)   -3993.79147 -3991.59700 -3993.29212     0.87314     2.94881     0.40071
  Local    2244.16678  2326.55326  2480.97234  -118.03448   883.03034   103.32394
  n-local -2672.82500 -2672.82500 -2672.82500     0.00000     0.00000     0.00000
  augment  1409.56498  1409.56498  1409.56498     0.00000     0.00000     0.00000
  Kinetic 10500.07098 10500.93082 10518.16102    -3.44251    -6.58529    -7.37259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.18624   -26.10016   -14.19384     3.58198    -6.28958    -2.55316
  in kB     -13.62910   -18.54046   -10.08271     2.54449    -4.46785    -1.81366
  external pressure =      -14.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.66 kB
  Total+kin.     4.002       2.703       7.273       2.989      -1.941      -3.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.85111209 eV

  energy  without entropy=    -1434.83252317  energy(sigma->0) =    -1434.84491579
 
 d Force = 0.2708941E+00[ 0.120E+00, 0.422E+00]  d Energy = 0.2703032E+00 0.591E-03
 d Force = 0.1672363E+02[ 0.143E+02, 0.191E+02]  d Ewald  = 0.1672518E+02-0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.851112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.452425 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5259: real time    0.5778
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4628.39       4592.81

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.3796: real time   15.7018


--------------------------------------- Iteration   2007(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7330: real time    3.7333
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8601: real time    3.8844

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2078639E+00  (-0.6153646E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.6921548 magnetization 

  free energy =  -0.143505894337E+04  energy without entropy=  -0.143504006493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2007(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0616
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6308: real time    3.6312
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.7872

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9956737E-02  (-0.1066075E-01)
 number of electron     895.9999726 magnetization 
 augmentation part      199.6837468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.2007  2.1401  1.9109  1.9109  1.4500  1.4500  1.2200  1.2200  0.9355  0.9355
  0.9873  0.9873  0.7541  0.7541  0.7854  0.7224  0.1914  0.4932  0.4932  0.4344
  0.4344  0.4555  0.4555  0.2594  0.2679  0.5307  0.3628  0.3628  0.4986  0.4878
  0.3943  0.3943  0.4018  0.4018  0.3347

  free energy =  -0.143506890010E+04  energy without entropy=  -0.143504986677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2007(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4383: real time    3.4387
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5749: real time    3.5959

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4376319E-03  (-0.5957203E-03)
 number of electron     895.9999726 magnetization 
 augmentation part      199.6860394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.1997  2.1258  1.9206  1.9206  1.4673  1.4673  1.2165  1.2165  1.0055  1.0055
  0.9426  0.9426  0.8475  0.7442  0.7442  0.6777  0.1901  0.5258  0.5258  0.5279
  0.5175  0.5175  0.4673  0.4673  0.4378  0.4378  0.2615  0.2678  0.3474  0.3474
  0.4539  0.3391  0.3759  0.3759  0.3932  0.3932

  free energy =  -0.143506933774E+04  energy without entropy=  -0.143505032564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2007(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0579
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2772: real time    2.2773
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3480: real time    2.3633

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4355962E-04  (-0.6480070E-04)
 number of electron     895.9999726 magnetization 
 augmentation part      199.6860394 magnetization 

  free energy =  -0.143506938130E+04  energy without entropy=  -0.143505035670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.29845-17193.50502-17288.83758    59.95333  -501.58678   -63.84199
  Hartree  2573.17483  2560.89024  2495.57579    54.41814  -401.75926   -49.79306
  E(xc)   -3993.38860 -3991.40085 -3993.06766     0.86340     3.13323     0.52383
  Local    2251.23600  2335.45873  2492.18386  -108.57704   899.85082   116.62114
  n-local -2672.31040 -2672.31040 -2672.31040     0.00000     0.00000     0.00000
  augment  1409.65228  1409.65228  1409.65228     0.00000     0.00000     0.00000
  Kinetic 10498.68932 10500.76776 10516.76210    -3.32642    -6.80838    -6.30874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.87649   -26.07875   -15.67309     3.33142    -7.17037    -2.79882
  in kB     -14.82979   -18.52525   -11.13351     2.36650    -5.09353    -1.98816
  external pressure =      -14.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.90 kB
  Total+kin.     2.757       2.764       6.185       2.866      -2.601      -3.982


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06938130 eV

  energy  without entropy=    -1435.05035670  energy(sigma->0) =    -1435.06303976
 
 d Force = 0.2188075E+00[ 0.672E-01, 0.370E+00]  d Energy = 0.2182692E+00 0.538E-03
 d Force = 0.1531868E+02[ 0.129E+02, 0.178E+02]  d Ewald  = 0.1532020E+02-0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.069381  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.670694 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5164: real time    0.6034
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4628.95       4590.14

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4742: real time   15.7190


--------------------------------------- Iteration   2008(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0685
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7554: real time    3.7558
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8819: real time    3.9143

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1526249E+00  (-0.5098513E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6780005 magnetization 

  free energy =  -0.143522196263E+04  energy without entropy=  -0.143520421252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2008(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0637
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6745: real time    3.6748
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8336

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8552336E-02  (-0.9243527E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6723322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2231  1.9786  1.9786  1.9776  1.5513  1.5513  1.1980  1.1980  1.0608  0.9566
  0.9566  0.9352  0.9352  0.8404  0.8404  0.6216  0.6216  0.6044  0.6044  0.4922
  0.4922  0.5101  0.5101  0.3763  0.3763  0.2147  0.2147  0.4104  0.4104  0.2679
  0.4344  0.4344  0.3775  0.3775  0.3570  0.3570  0.3262  0.3521

  free energy =  -0.143523051497E+04  energy without entropy=  -0.143521279613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2008(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0764
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4713: real time    3.4716
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6163: real time    3.6419

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3932282E-03  (-0.5005917E-03)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6726935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.2230  2.0049  2.0049  1.9416  1.5609  1.5609  1.2272  1.2272  1.0567  1.0567
  1.0579  0.8868  0.8868  0.8868  0.8868  0.6475  0.6475  0.6423  0.6423  0.5135
  0.5135  0.2112  0.2112  0.4654  0.4654  0.3866  0.3866  0.3750  0.3750  0.2681
  0.4168  0.4168  0.4251  0.4251  0.4090  0.3647  0.3647  0.3356  0.3596

  free energy =  -0.143523090820E+04  energy without entropy=  -0.143521338629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2008(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0606
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1775: real time    2.1777
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2461: real time    2.2661

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3818771E-04  (-0.4950174E-04)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6726935 magnetization 

  free energy =  -0.143523094639E+04  energy without entropy=  -0.143521337962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5654: real time    0.5655
    STRESS:  cpu time    0.2007: real time    0.2008
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.47924-17196.73844-17294.18642    54.51657  -511.05716   -74.13383
  Hartree  2570.01043  2555.10600  2491.08096    50.53293  -408.18752   -54.77787
  E(xc)   -3993.03884 -3991.25541 -3992.89413     0.85753     3.29126     0.63584
  Local    2258.30795  2343.99189  2501.29238   -99.57841   915.11070   130.47143
  n-local -2671.96368 -2671.96368 -2671.96368     0.00000     0.00000     0.00000
  augment  1409.70692  1409.70692  1409.70692     0.00000     0.00000     0.00000
  Kinetic 10497.66831 10500.77306 10515.39045    -3.32082    -6.98942    -5.17251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.41963   -26.01113   -17.20500     3.00780    -7.83215    -2.97694
  in kB     -15.92597   -18.47722   -12.22171     2.13662    -5.56363    -2.11469
  external pressure =      -15.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.18 kB
  Total+kin.     1.640       2.840       5.049       2.705      -3.121      -4.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23094639 eV

  energy  without entropy=    -1435.21337962  energy(sigma->0) =    -1435.22509080
 
 d Force = 0.1622190E+00[ 0.105E-01, 0.314E+00]  d Energy = 0.1615651E+00 0.654E-03
 d Force = 0.1376155E+02[ 0.113E+02, 0.162E+02]  d Ewald  = 0.1376304E+02-0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.230946  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.832259 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5299: real time    0.5834
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4630.22       4588.59

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4996: real time   15.7157


--------------------------------------- Iteration   2009(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0562
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7413: real time    3.7416
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8674: real time    3.8879

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9156217E-01  (-0.5680522E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6664299 magnetization 

  free energy =  -0.143532247036E+04  energy without entropy=  -0.143530880780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2009(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0596
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6649: real time    3.6651
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0601
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8204

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9071265E-02  (-0.9752373E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6635974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2772  2.0476  2.0476  1.6967  1.5289  1.5289  1.1475  1.1475  0.9786  0.9786
  0.9551  0.8094  0.8094  0.7010  0.7010  0.5563  0.5563  0.5938  0.5524  0.5524
  0.4460  0.4460  0.2650  0.2650  0.3071  0.3071  0.3485  0.3485  0.4962  0.4962
  0.4319  0.4319  0.3462  0.4055  0.3720  0.3720

  free energy =  -0.143533154163E+04  energy without entropy=  -0.143531771455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2009(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0580
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3802: real time    3.3805
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5116: real time    3.5355

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4216782E-03  (-0.5395406E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6635145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.2818  2.0487  2.0487  1.7047  1.4894  1.4894  1.1390  1.1390  1.1800  1.0012
  0.8284  0.8284  0.8701  0.8701  0.7365  0.6150  0.6150  0.5321  0.5321  0.5940
  0.4546  0.4546  0.4281  0.4281  0.2622  0.2622  0.3612  0.3612  0.3166  0.3166
  0.4768  0.4244  0.4244  0.3461  0.3461  0.3810  0.3810

  free energy =  -0.143533196331E+04  energy without entropy=  -0.143531832831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2009(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0592
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2035: real time    2.2038
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2736: real time    2.2908

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4071015E-04  (-0.5901427E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6635145 magnetization 

  free energy =  -0.143533200402E+04  energy without entropy=  -0.143531831868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.60629-17199.85649-17298.01928    49.43198  -519.13642   -84.56410
  Hartree  2567.37598  2549.47548  2487.25721    46.70312  -414.04632   -59.83910
  E(xc)   -3992.73811 -3991.15549 -3992.77585     0.85943     3.41940     0.73534
  Local    2264.93693  2352.46503  2508.48606   -90.96043   928.60663   144.54822
  n-local -2671.82751 -2671.82751 -2671.82751     0.00000     0.00000     0.00000
  augment  1409.74676  1409.74676  1409.74676     0.00000     0.00000     0.00000
  Kinetic 10497.03445 10501.01130 10514.13732    -3.42719    -7.11375    -3.98125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.70927   -25.77239   -18.62677     2.60691    -8.27046    -3.10088
  in kB     -16.84207   -18.30763   -13.23168     1.85184    -5.87499    -2.20274
  external pressure =      -16.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.58 kB
  Total+kin.     0.728       3.020       3.982       2.505      -3.494      -4.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.33200402 eV

  energy  without entropy=    -1435.31831868  energy(sigma->0) =    -1435.32744224
 
 d Force = 0.1016436E+00[-0.508E-01, 0.254E+00]  d Energy = 0.1010576E+00 0.586E-03
 d Force = 0.1207686E+02[ 0.962E+01, 0.145E+02]  d Ewald  = 0.1207829E+02-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.332004  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.933317 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5297: real time    0.6133
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4630.08       4590.98

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3997: real time   15.6286


--------------------------------------- Iteration   2010(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0969
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7801: real time    3.7804
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9058: real time    3.9664

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2857000E-01  (-0.5815412E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6616225 magnetization 

  free energy =  -0.143536053331E+04  energy without entropy=  -0.143535313027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2010(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0759
    SETDIJ:  cpu time    0.0266: real time    0.0274
     EDDAV:  cpu time    3.7055: real time    3.7058
       DOS:  cpu time    0.0022: real time    0.0038
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8466: real time    3.8832

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8785387E-02  (-0.9518756E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6569727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.2884  2.0739  2.0739  1.6983  1.6983  1.2956  1.1914  1.1914  1.1144  1.1144
  1.0310  1.0310  0.8279  0.8279  0.8609  0.6016  0.6016  0.5558  0.5558  0.6176
  0.5035  0.5035  0.2979  0.2979  0.2617  0.4114  0.4114  0.5008  0.4626  0.4626
  0.2944  0.3537  0.3537  0.3416  0.3666  0.3666  0.3658  0.4084  0.4084

  free energy =  -0.143536931869E+04  energy without entropy=  -0.143536195886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2010(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4860: real time    3.4863
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6234: real time    3.6465

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4124373E-03  (-0.5254872E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6577601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.3065  2.1070  1.7554  1.7554  1.3881  1.3881  1.3490  1.0240  1.0240  1.0261
  0.8254  0.8254  0.7167  0.7167  0.7494  0.7494  0.5358  0.5358  0.2501  0.2501
  0.2497  0.4968  0.4968  0.4929  0.4929  0.4093  0.4093  0.3834  0.3834  0.3440
  0.3699  0.3699  0.4256  0.4256  0.4059

  free energy =  -0.143536973113E+04  energy without entropy=  -0.143536245974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2010(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0652
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    2.2964: real time    2.2966
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3596: real time    2.3899

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4988502E-04  (-0.6411037E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6577601 magnetization 

  free energy =  -0.143536978101E+04  energy without entropy=  -0.143536253460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5596: real time    0.5597
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17127.64255-17202.89947-17300.23137    44.69004  -525.74003   -95.03902
  Hartree  2564.63602  2544.28871  2484.63452    42.81251  -419.35735   -65.11402
  E(xc)   -3992.49112 -3991.09891 -3992.71975     0.86662     3.51714     0.81873
  Local    2271.77809  2360.62248  2513.11661   -82.61764   940.30484   158.90676
  n-local -2671.93833 -2671.93833 -2671.93833     0.00000     0.00000     0.00000
  augment  1409.78203  1409.78203  1409.78203     0.00000     0.00000     0.00000
  Kinetic 10496.80911 10501.51721 10513.03637    -3.62049    -7.18508    -2.73153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.69822   -25.35775   -19.95139     2.13104    -8.46048    -3.15909
  in kB     -17.54458   -18.01308   -14.17264     1.51380    -6.00997    -2.24408
  external pressure =      -16.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.11 kB
  Total+kin.     0.055       3.302       2.979       2.269      -3.701      -4.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.36978101 eV

  energy  without entropy=    -1435.36253460  energy(sigma->0) =    -1435.36736554
 
 d Force = 0.3791030E-01[-0.115E+00, 0.190E+00]  d Energy = 0.3777700E-01 0.133E-03
 d Force = 0.1028996E+02[ 0.783E+01, 0.128E+02]  d Ewald  = 0.1029131E+02-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.369781  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.971094 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5263: real time    0.5804
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4630.92       4589.44

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6697: real time   15.9464


--------------------------------------- Iteration   2011(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0563
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7518: real time    3.7521
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8780: real time    3.8982

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3707769E-01  (-0.5966581E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6589744 magnetization 

  free energy =  -0.143533265344E+04  energy without entropy=  -0.143533410737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2011(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0599
    SETDIJ:  cpu time    0.0257: real time    0.0276
     EDDAV:  cpu time    3.6817: real time    3.6821
       DOS:  cpu time    0.0019: real time    1.6238
    CHARGE:  cpu time    0.0562: real time    0.1446
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8157: real time    5.5456

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9279499E-02  (-0.1000771E-01)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6541459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.3018  2.0886  1.7360  1.7360  1.4254  1.4254  1.4262  1.1978  1.1978  1.0332
  0.8236  0.8236  0.8571  0.8571  0.6589  0.6589  0.6344  0.6344  0.5610  0.5610
  0.4739  0.4739  0.2324  0.2456  0.2456  0.4819  0.4819  0.4179  0.4179  0.3769
  0.3769  0.4332  0.4181  0.3688  0.3688  0.3570  0.3570

  free energy =  -0.143534193294E+04  energy without entropy=  -0.143534339299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2011(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.6364
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5117: real time    3.5119
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6488: real time    4.2439

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4497755E-03  (-0.5780681E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6550927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2953  2.0905  1.7865  1.7865  1.4850  1.4850  1.3589  1.3589  1.0921  1.0921
  0.8280  0.8280  0.8747  0.8747  0.6316  0.6316  0.6636  0.6266  0.6266  0.5287
  0.5287  0.4744  0.4744  0.2306  0.2504  0.2504  0.4648  0.4648  0.4163  0.4163
  0.3436  0.3436  0.3856  0.3856  0.3567  0.3567  0.4198  0.4198

  free energy =  -0.143534238272E+04  energy without entropy=  -0.143534375316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2011(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0628
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2535: real time    2.2537
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3251: real time    2.3450

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4340830E-04  (-0.6473580E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6550927 magnetization 

  free energy =  -0.143534242612E+04  energy without entropy=  -0.143534384626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5630: real time    0.5631
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.56280-17205.90471-17300.73601    40.26239  -530.81068  -105.46346
  Hartree  2562.42802  2539.63235  2483.14927    39.22359  -424.23369   -70.35072
  E(xc)   -3992.31010 -3991.09471 -3992.73571     0.87639     3.58014     0.88412
  Local    2278.18490  2368.42679  2515.22984   -74.91212   950.25501   173.19624
  n-local -2672.25428 -2672.25428 -2672.25428     0.00000     0.00000     0.00000
  augment  1409.79337  1409.79337  1409.79337     0.00000     0.00000     0.00000
  Kinetic 10496.91412 10502.26562 10512.08021    -3.87780    -7.19988    -1.45780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.43824   -24.76704   -21.10479     1.57245    -8.40910    -3.19162
  in kB     -18.07027   -17.59347   -14.99196     1.11700    -5.97347    -2.26719
  external pressure =      -16.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.79 kB
  Total+kin.    -0.417       3.687       2.095       1.994      -3.745      -4.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.34242612 eV

  energy  without entropy=    -1435.34384626  energy(sigma->0) =    -1435.34289950
 
 d Force =-0.2715171E-01[-0.179E+00, 0.125E+00]  d Energy =-0.2735489E-01 0.203E-03
 d Force = 0.8429052E+01[ 0.597E+01, 0.109E+02]  d Ewald  = 0.8430289E+01-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.342426  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.943739 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5302: real time    0.5839
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4628.39       4585.64

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6159: real time   18.1041


--------------------------------------- Iteration   2012(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0577
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7543: real time    3.7546
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8802: real time    3.9013

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1023840E+00  (-0.5252047E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6580291 magnetization 

  free energy =  -0.143523999868E+04  energy without entropy=  -0.143525117123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2012(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0623
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6839: real time    3.6842
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8408

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8885327E-02  (-0.9611835E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6557143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2521  1.8866  1.8866  1.8255  1.5398  1.5398  1.3308  1.3308  1.1402  0.7734
  0.7734  0.8368  0.8368  0.6686  0.6686  0.5890  0.5890  0.2070  0.5255  0.5255
  0.2833  0.2833  0.5524  0.5200  0.4346  0.4346  0.3912  0.3912  0.4086  0.4086
  0.4649  0.3749  0.3749  0.3834  0.3893

  free energy =  -0.143524888401E+04  energy without entropy=  -0.143526038988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2012(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3092: real time    3.3095
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4468: real time    3.4663

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4089178E-03  (-0.5444497E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6547464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2493  1.8730  1.8730  1.8464  1.5882  1.5882  1.3721  1.3721  1.1796  0.8179
  0.8179  0.8410  0.8410  0.6677  0.6677  0.5847  0.5847  0.2055  0.5781  0.5253
  0.5253  0.4675  0.4675  0.4103  0.4103  0.5365  0.2877  0.2877  0.4626  0.3753
  0.3753  0.3905  0.3905  0.3436  0.3436  0.3900

  free energy =  -0.143524929293E+04  energy without entropy=  -0.143526048030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2012(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0605
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2640: real time    2.2643
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3347: real time    2.3524

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4712076E-04  (-0.6762333E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6547464 magnetization 

  free energy =  -0.143524934005E+04  energy without entropy=  -0.143526059165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5537: real time    0.5541
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.35434-17208.90436-17299.46957    36.10332  -534.32164  -115.74240
  Hartree  2560.38370  2535.49513  2482.48584    35.57364  -428.38794   -75.72708
  E(xc)   -3992.19228 -3991.14428 -3992.82883     0.88221     3.60625     0.93470
  Local    2284.49231  2375.88758  2515.03205   -67.45755   958.14631   187.55694
  n-local -2672.81358 -2672.81358 -2672.81358     0.00000     0.00000     0.00000
  augment  1409.76443  1409.76443  1409.76443     0.00000     0.00000     0.00000
  Kinetic 10497.34751 10503.30630 10511.36821    -4.13786    -7.17921    -0.20398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.00372   -24.04025   -22.09293     0.96376    -8.13623    -3.18181
  in kB     -18.47196   -17.07719   -15.69389     0.68462    -5.77964    -2.26023
  external pressure =      -17.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.58 kB
  Total+kin.    -0.740       4.143       1.328       1.704      -3.637      -3.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24934005 eV

  energy  without entropy=    -1435.26059165  energy(sigma->0) =    -1435.25309058
 
 d Force =-0.9283116E-01[-0.245E+00, 0.597E-01]  d Energy =-0.9308608E-01 0.255E-03
 d Force = 0.6523622E+01[ 0.407E+01, 0.898E+01]  d Ewald  = 0.6524721E+01-0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.0947


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.249340  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.850653 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5251: real time    0.5796
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4631.62       4582.41

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4005: real time   15.5970


--------------------------------------- Iteration   2013(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0587
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7833: real time    3.7836
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9081: real time    3.9313

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1684259E+00  (-0.5174903E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6608426 magnetization 

  free energy =  -0.143508086699E+04  energy without entropy=  -0.143510140037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2013(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6731: real time    3.6734
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8015: real time    3.8308

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9485956E-02  (-0.1021450E-01)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6584587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.2353  2.0040  2.0040  1.9162  1.6389  1.6389  1.3894  1.3894  1.1081  1.0012
  1.0012  0.8084  0.8084  0.6226  0.6226  0.6719  0.6719  0.5179  0.5179  0.2010
  0.5762  0.5762  0.5653  0.2539  0.5353  0.4254  0.4254  0.3008  0.3791  0.3791
  0.3413  0.3413  0.3951  0.3951  0.4475  0.4475  0.4199  0.3737

  free energy =  -0.143509035294E+04  energy without entropy=  -0.143511085489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2013(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3428: real time    3.3431
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4793: real time    3.4984

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4182985E-03  (-0.5741263E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6583172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2296  2.0202  2.0202  1.9634  1.6228  1.6228  1.3854  1.3854  1.0469  1.0469
  1.1196  0.8081  0.8081  0.6306  0.6306  0.6827  0.6827  0.5078  0.5078  0.6052
  0.6052  0.1967  0.3974  0.3974  0.5714  0.5066  0.5066  0.2765  0.2956  0.4009
  0.4009  0.3753  0.3753  0.4363  0.3878  0.3878  0.3478  0.3478  0.3934

  free energy =  -0.143509077124E+04  energy without entropy=  -0.143511142006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2013(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2454: real time    2.2458
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3077: real time    2.3346

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4308036E-04  (-0.6424848E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6583172 magnetization 

  free energy =  -0.143509081432E+04  energy without entropy=  -0.143511138549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1970: real time    0.1971
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.01542-17211.92063-17296.39886    32.15277  -536.27611  -125.78353
  Hartree  2558.42335  2531.86235  2483.11530    31.96620  -431.97604   -80.99817
  E(xc)   -3992.14155 -3991.24166 -3992.99819     0.88596     3.59656     0.96755
  Local    2290.80420  2383.00302  2512.01614   -60.30154   964.13432   201.64688
  n-local -2673.58528 -2673.58528 -2673.58528     0.00000     0.00000     0.00000
  augment  1409.70182  1409.70182  1409.70182     0.00000     0.00000     0.00000
  Kinetic 10498.05808 10504.61794 10510.90810    -4.39320    -7.13843     1.00073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.38627   -23.19393   -22.87244     0.31018    -7.65971    -3.16654
  in kB     -18.74371   -16.47600   -16.24763     0.22034    -5.44114    -2.24938
  external pressure =      -17.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.49 kB
  Total+kin.    -0.909       4.656       0.713       1.401      -3.388      -3.940


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.09081432 eV

  energy  without entropy=    -1435.11138549  energy(sigma->0) =    -1435.09767138
 
 d Force =-0.1580946E+00[-0.310E+00,-0.574E-02]  d Energy =-0.1585257E+00 0.431E-03
 d Force = 0.4605829E+01[ 0.217E+01, 0.705E+01]  d Ewald  = 0.4606747E+01-0.918E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.090814  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.692127 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5235: real time    0.5978
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4637.53       4583.25

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4192: real time   15.6634


--------------------------------------- Iteration   2014(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0570
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7581: real time    3.7584
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8836: real time    3.9074

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2324727E+00  (-0.5849002E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6673627 magnetization 

  free energy =  -0.143485829859E+04  energy without entropy=  -0.143488570746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2014(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6638: real time    3.6643
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7990: real time    3.8311

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1016779E-01  (-0.1090643E-01)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6651681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1438  1.9411  1.9411  1.9177  1.5870  1.5870  1.2052  1.2052  1.1161  1.1161
  0.7500  0.7500  0.7302  0.7302  0.7387  0.5692  0.5692  0.6063  0.5766  0.5766
  0.4670  0.4670  0.2247  0.4544  0.4544  0.4879  0.2681  0.3890  0.3890  0.3467
  0.3467  0.3367  0.3367  0.4063  0.3564  0.3610

  free energy =  -0.143486846637E+04  energy without entropy=  -0.143489612808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2014(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0948
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3904: real time    3.3908
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5343: real time    3.5822

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4468634E-03  (-0.6303960E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6662507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.1380  1.9221  1.8920  1.8920  1.6511  1.3416  1.3416  1.2771  1.1321  1.1321
  0.8091  0.8091  0.7493  0.7493  0.7128  0.7128  0.5607  0.5607  0.4613  0.4613
  0.2204  0.2204  0.5464  0.5464  0.4584  0.4584  0.4922  0.3327  0.3327  0.3588
  0.3588  0.4307  0.4307  0.3927  0.3927  0.4066  0.3584

  free energy =  -0.143486891324E+04  energy without entropy=  -0.143489656681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2014(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3211: real time    2.3215
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3911: real time    2.4092

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4238589E-04  (-0.7744350E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6662507 magnetization 

  free energy =  -0.143486895562E+04  energy without entropy=  -0.143489665878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5580: real time    0.5580
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.55639-17214.96357-17291.52385    28.33634  -536.70948  -135.49880
  Hartree  2556.69469  2528.89417  2484.63425    28.33574  -434.92101   -86.39556
  E(xc)   -3992.13949 -3991.37371 -3993.22957     0.88082     3.55470     0.98689
  Local    2297.08441  2389.71676  2506.68258   -53.32975   968.17618   215.66227
  n-local -2674.55913 -2674.55913 -2674.55913     0.00000     0.00000     0.00000
  augment  1409.64325  1409.64325  1409.64325     0.00000     0.00000     0.00000
  Kinetic 10499.00380 10506.23174 10510.71493    -4.57709    -7.10360     2.10093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.46034   -22.04197   -23.26902    -0.35394    -7.00321    -3.14428
  in kB     -18.79632   -15.65769   -16.52934    -0.25143    -4.97479    -2.23356
  external pressure =      -16.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.63 kB
  Total+kin.    -0.835       5.360       0.375       1.111      -3.011      -3.901


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.86895562 eV

  energy  without entropy=    -1434.89665878  energy(sigma->0) =    -1434.87819001
 
 d Force =-0.2212672E+00[-0.373E+00,-0.692E-01]  d Energy =-0.2218587E+00 0.591E-03
 d Force = 0.2708093E+01[ 0.290E+00, 0.513E+01]  d Ewald  = 0.2708815E+01-0.723E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.868956  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.470268 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5181: real time    0.5673
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4636.41       4576.36

    ORTHCH:  cpu time    0.2502: real time    0.2503
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5237: real time   15.7713


--------------------------------------- Iteration   2015(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0576
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.7209: real time    3.7212
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0627
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.8724

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2924905E+00  (-0.7194299E-02)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6798378 magnetization 

  free energy =  -0.143457642278E+04  energy without entropy=  -0.143460805855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2015(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0602
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.5763: real time    3.5766
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7124: real time    3.7336

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1145291E-01  (-0.1215554E-01)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6780197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1456  1.9579  1.9211  1.9211  1.6708  1.6708  1.2600  1.1358  1.1358  0.9872
  0.9872  0.7844  0.7844  0.8604  0.6057  0.6057  0.7581  0.7581  0.6272  0.6272
  0.4633  0.4633  0.2114  0.5348  0.5348  0.2915  0.2915  0.3454  0.3454  0.4151
  0.4151  0.4690  0.4690  0.3874  0.3874  0.3998  0.3681  0.3681  0.3571

  free energy =  -0.143458787569E+04  energy without entropy=  -0.143461915959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2015(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0597
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3751: real time    3.3756
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5140: real time    3.5314

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5129188E-03  (-0.6632334E-03)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6776076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  1.9698  1.9698  1.7701  1.7701  1.4582  1.4582  1.3581  0.9496  0.9496  1.0199
  0.9648  0.9648  0.9053  0.6042  0.6042  0.6520  0.6520  0.4513  0.4513  0.4164
  0.4164  0.5187  0.5187  0.3946  0.3946  0.3168  0.3168  0.2980  0.2980  0.4457
  0.4457  0.3930  0.3930  0.3499  0.3689

  free energy =  -0.143458838860E+04  energy without entropy=  -0.143461983320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2015(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0588
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4233: real time    2.4235
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4867: real time    2.5100

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.7255778E-04  (-0.8491112E-04)
 number of electron     895.9999598 magnetization 
 augmentation part      199.6776076 magnetization 

  free energy =  -0.143458846116E+04  energy without entropy=  -0.143461978426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5596: real time    0.5600
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.99939-17218.02650-17284.88346    24.57059  -535.68781  -144.80584
  Hartree  2555.35050  2526.28632  2487.21045    24.70172  -437.44472   -91.83728
  E(xc)   -3992.17870 -3991.53012 -3993.51155     0.86713     3.47858     0.99834
  Local    2303.19355  2396.27001  2498.85230   -46.47415   970.56561   229.48401
  n-local -2675.71974 -2675.71974 -2675.71974     0.00000     0.00000     0.00000
  augment  1409.61020  1409.61020  1409.61020     0.00000     0.00000     0.00000
  Kinetic 10500.14614 10508.12388 10510.75557    -4.68894    -7.08394     3.05514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.22891   -20.61743   -23.31771    -1.02364    -6.17227    -3.10563
  in kB     -18.63192   -14.64576   -16.56392    -0.72715    -4.38453    -2.20611
  external pressure =      -16.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.00 kB
  Total+kin.    -0.523       6.229       0.292       0.836      -2.510      -3.857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.58846116 eV

  energy  without entropy=    -1434.61978426  energy(sigma->0) =    -1434.59890219
 
 d Force =-0.2801517E+00[-0.431E+00,-0.129E+00]  d Energy =-0.2804945E+00 0.343E-03
 d Force = 0.8650632E+00[-0.152E+01, 0.325E+01]  d Ewald  = 0.8655596E+00-0.496E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.588461  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.189774 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5130: real time    0.5891
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4633.17       4573.69

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4887: real time   15.7045


--------------------------------------- Iteration   2016(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0718
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7261: real time    3.7265
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0641: real time    0.0642
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8564: real time    3.8923

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3425256E+00  (-0.5586443E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6951360 magnetization 

  free energy =  -0.143424586302E+04  energy without entropy=  -0.143427698413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2016(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0604
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5966: real time    3.5970
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7276: real time    3.7534

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9961316E-02  (-0.1072476E-01)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6932451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.0190  2.0190  1.8207  1.8207  1.5062  1.3978  1.2664  1.2664  0.9913  0.9913
  0.9581  0.9581  0.8132  0.8132  0.5633  0.5633  0.6357  0.6357  0.4746  0.4746
  0.5696  0.5186  0.5186  0.4746  0.4148  0.4148  0.4133  0.4133  0.3250  0.3250
  0.2836  0.3045  0.3697  0.3697  0.3464  0.3820  0.3820

  free energy =  -0.143425582434E+04  energy without entropy=  -0.143428714146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2016(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0565
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3420: real time    3.3424
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4732: real time    3.4961

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4798318E-03  (-0.6056166E-03)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6921909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.0428  2.0428  1.8176  1.8176  1.5906  1.4407  1.2875  1.2875  1.0758  1.0758
  0.9195  0.9195  0.7694  0.7694  0.5724  0.5724  0.6869  0.6869  0.6064  0.6064
  0.4481  0.4481  0.4984  0.4984  0.4458  0.4458  0.4078  0.4078  0.3214  0.3214
  0.2836  0.3065  0.3429  0.3429  0.4023  0.4023  0.3876  0.3724

  free energy =  -0.143425630417E+04  energy without entropy=  -0.143428777135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2016(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2974: real time    2.2976
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3597: real time    2.3847

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3620121E-04  (-0.7631146E-04)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6921909 magnetization 

  free energy =  -0.143425634037E+04  energy without entropy=  -0.143428782929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2008: real time    0.2009
    FORCOR:  cpu time    0.0651: real time    0.0651
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.37690-17221.08795-17276.55537    20.76491  -533.30742  -153.62902
  Hartree  2553.70702  2524.38406  2490.90163    20.87641  -439.29215   -97.10513
  E(xc)   -3992.27906 -3991.72623 -3993.85137     0.84161     3.36646     0.99975
  Local    2309.68143  2402.11868  2488.42593   -39.41771   971.05386   242.81844
  n-local -2676.99927 -2676.99927 -2676.99927     0.00000     0.00000     0.00000
  augment  1409.53241  1409.53241  1409.53241     0.00000     0.00000     0.00000
  Kinetic 10501.43669 10510.25623 10510.97660    -4.69895    -7.09567     3.85615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.92917   -19.15354   -23.20092    -1.63373    -5.27492    -3.05981
  in kB     -18.41900   -13.60587   -16.48097    -1.16053    -3.74708    -2.17356
  external pressure =      -16.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      2.43 kB
  Total+kin.    -0.142       7.101       0.337       0.619      -1.959      -3.812


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25634037 eV

  energy  without entropy=    -1434.28782929  energy(sigma->0) =    -1434.26683668
 
 d Force =-0.3319169E+00[-0.481E+00,-0.183E+00]  d Energy =-0.3321208E+00 0.204E-03
 d Force =-0.8896292E+00[-0.324E+01, 0.146E+01]  d Ewald  =-0.8893575E+00-0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.256340  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.857653 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5157: real time    0.5893
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4629.94       4570.59

    ORTHCH:  cpu time    0.2473: real time    0.2473
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.3403: real time   15.5989


--------------------------------------- Iteration   2017(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0569
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6954: real time    3.6958
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8245: real time    3.8455

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3849726E+00  (-0.6118309E-02)
 number of electron     895.9999841 magnetization 
 augmentation part      199.7066546 magnetization 

  free energy =  -0.143387133162E+04  energy without entropy=  -0.143389956176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2017(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0596
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time    3.6189: real time    3.6193
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.7771

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1012693E-01  (-0.1082500E-01)
 number of electron     895.9999840 magnetization 
 augmentation part      199.7091954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.0496  2.0496  1.8005  1.5611  1.5611  1.4369  1.2987  1.2987  1.1071  0.8316
  0.8316  0.7115  0.7115  0.6793  0.6793  0.6091  0.6091  0.6543  0.4760  0.4760
  0.5361  0.5361  0.4612  0.4612  0.3177  0.3177  0.2906  0.3797  0.3797  0.3359
  0.3359  0.3968  0.3968  0.3710  0.4163

  free energy =  -0.143388145855E+04  energy without entropy=  -0.143390999099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2017(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0563
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3749: real time    3.3752
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5065: real time    3.5292

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4528274E-03  (-0.6324620E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.7069930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.0499  2.0499  1.6709  1.6709  1.6674  1.4459  1.3140  1.3140  1.1063  0.8768
  0.8768  0.8138  0.8138  0.6846  0.6846  0.6293  0.6293  0.6501  0.4691  0.4691
  0.5247  0.5247  0.4156  0.4156  0.4342  0.4342  0.3281  0.3281  0.2832  0.3631
  0.3631  0.3911  0.3911  0.3692  0.3692  0.3920

  free energy =  -0.143388191137E+04  energy without entropy=  -0.143391026651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2017(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0605
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3377: real time    2.3381
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4090: real time    2.4264

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3869235E-04  (-0.7710713E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.7069930 magnetization 

  free energy =  -0.143388195007E+04  energy without entropy=  -0.143391034896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.73330-17224.10974-17266.65443    16.82343  -529.69110  -161.89961
  Hartree  2552.36305  2523.13004  2495.44207    16.72988  -440.56986  -102.25720
  E(xc)   -3992.43352 -3991.95095 -3994.23629     0.80857     3.22586     0.99030
  Local    2316.03244  2407.37979  2475.81149   -31.84974   969.89646   255.68364
  n-local -2678.38907 -2678.38907 -2678.38907     0.00000     0.00000     0.00000
  augment  1409.41290  1409.41290  1409.41290     0.00000     0.00000     0.00000
  Kinetic 10502.85391 10512.56712 10511.31387    -4.61638    -7.14791     4.51400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.52506   -17.59138   -22.93093    -2.10424    -4.28655    -2.96888
  in kB     -18.13194   -12.49618   -16.28918    -1.49476    -3.04499    -2.10896
  external pressure =      -15.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.95 kB
  Total+kin.     0.330       8.019       0.502       0.515      -1.339      -3.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88195007 eV

  energy  without entropy=    -1433.91034896  energy(sigma->0) =    -1433.89141636
 
 d Force =-0.3741063E+00[-0.521E+00,-0.227E+00]  d Energy =-0.3743903E+00 0.284E-03
 d Force =-0.2522964E+01[-0.483E+01,-0.213E+00]  d Ewald  =-0.2522924E+01-0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0940


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.881950  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.483263 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5141: real time    0.5621
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36836.30 KBytes
  max/ min on nodes  :       4630.08       4569.19

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time   15.4259: real time   15.6134


--------------------------------------- Iteration   2018(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0573
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6679: real time    3.6683
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7958: real time    3.8187

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4150599E+00  (-0.5903329E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7248008 magnetization 

  free energy =  -0.143346685150E+04  energy without entropy=  -0.143349052500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2018(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6073: real time    3.6077
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7468: real time    3.7660

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9591178E-02  (-0.1035753E-01)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7239956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1947  2.0277  1.8541  1.8541  1.5671  1.4365  1.4365  1.0593  1.0593  0.9537
  0.9537  0.8508  0.8508  0.7085  0.7085  0.6274  0.6274  0.6462  0.6462  0.6567
  0.4566  0.4566  0.2057  0.5809  0.4491  0.4491  0.3553  0.3553  0.3043  0.3043
  0.4381  0.4381  0.3679  0.3679  0.4037  0.4037  0.4198  0.3944

  free energy =  -0.143347644268E+04  energy without entropy=  -0.143349995250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2018(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0720
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3879: real time    3.3914
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0629
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5221: real time    3.5609

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4322624E-03  (-0.6138558E-03)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7234550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.2435  2.0243  1.8650  1.8650  1.5701  1.4270  1.4270  1.0409  1.0409  0.9624
  0.9624  0.9582  0.7866  0.7866  0.6729  0.6729  0.7247  0.6298  0.6298  0.6615
  0.4638  0.4638  0.5876  0.2064  0.4426  0.4426  0.4701  0.4701  0.3544  0.3544
  0.2911  0.3028  0.3947  0.3947  0.3528  0.3912  0.3912  0.4054  0.4054

  free energy =  -0.143347687494E+04  energy without entropy=  -0.143350033857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2018(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0596
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.2992: real time    2.2995
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3695: real time    2.3951

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3212579E-04  (-0.7261166E-04)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7234550 magnetization 

  free energy =  -0.143347690707E+04  energy without entropy=  -0.143350034123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5567: real time    0.5581
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0641: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.12184-17227.03810-17255.33132    12.64776  -524.98694  -169.55625
  Hartree  2550.93835  2522.26809  2500.90215    12.35845  -441.52341  -107.14400
  E(xc)   -3992.62486 -3992.18867 -3994.64676     0.76641     3.05556     0.97199
  Local    2322.61113  2412.12539  2461.01029   -23.78292   967.43782   267.82892
  n-local -2679.81190 -2679.81190 -2679.81190     0.00000     0.00000     0.00000
  augment  1409.27581  1409.27581  1409.27581     0.00000     0.00000     0.00000
  Kinetic 10504.37958 10515.03415 10511.70528    -4.45203    -7.23826     5.02692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.98520   -15.96672   -22.52793    -2.46233    -3.25523    -2.87242
  in kB     -17.74844   -11.34209   -16.00290    -1.74913    -2.31238    -2.04045
  external pressure =      -15.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      3.55 kB
  Total+kin.     0.913       8.963       0.774       0.499      -0.681      -3.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.47690707 eV

  energy  without entropy=    -1433.50034123  energy(sigma->0) =    -1433.48471845
 
 d Force =-0.4046273E+00[-0.549E+00,-0.261E+00]  d Energy =-0.4050430E+00 0.416E-03
 d Force =-0.4005773E+01[-0.627E+01,-0.174E+01]  d Ewald  =-0.4005957E+01 0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.476907  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.078220 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5204: real time    0.6693
    FEWALD:  cpu time    0.0088: real time    0.0540

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4628.95       4569.05

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.3619: real time   15.7689


--------------------------------------- Iteration   2019(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0936
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7492: real time    3.7496
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.8738: real time    3.9339

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4326805E+00  (-0.5214480E-02)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7397397 magnetization 

  free energy =  -0.143304419449E+04  energy without entropy=  -0.143306133202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2019(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6510: real time    3.6514
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8060

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9453022E-02  (-0.1012686E-01)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7427705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.3124  1.8349  1.7325  1.7325  1.4244  1.4244  1.3283  1.0484  1.0484  1.0487
  1.0487  0.6498  0.6498  0.6870  0.6870  0.7415  0.7080  0.6356  0.6356  0.2226
  0.4561  0.4561  0.4009  0.4009  0.2854  0.3565  0.3565  0.4349  0.4349  0.3331
  0.3525  0.3525  0.3755  0.4268  0.4070  0.4070

  free energy =  -0.143305364751E+04  energy without entropy=  -0.143307086889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2019(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0593
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3586: real time    3.3589
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4873: real time    3.5121

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4060023E-03  (-0.5800384E-03)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7417740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.3219  1.8385  1.8385  1.5171  1.5171  1.4220  1.4220  1.1820  1.1820  0.9631
  0.9631  0.6526  0.6526  0.6856  0.6856  0.7382  0.7081  0.5951  0.5951  0.4642
  0.4642  0.4135  0.4135  0.2258  0.4788  0.4788  0.2792  0.3362  0.3362  0.3214
  0.3214  0.3738  0.3738  0.4086  0.4086  0.3837  0.4010

  free energy =  -0.143305405351E+04  energy without entropy=  -0.143307141951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2019(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3206: real time    2.3209
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3798: real time    2.4114

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4748459E-04  (-0.6699374E-04)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7417740 magnetization 

  free energy =  -0.143305410100E+04  energy without entropy=  -0.143307144254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.60340-17229.80792-17242.76847     8.14063  -519.36688  -176.54401
  Hartree  2549.46339  2522.11693  2506.96988     7.60684  -441.99875  -111.98462
  E(xc)   -3992.83831 -3992.43071 -3995.06633     0.71501     2.85849     0.94395
  Local    2329.50031  2416.03005  2444.52407   -14.92911   963.65778   279.42050
  n-local -2681.28688 -2681.28688 -2681.28688     0.00000     0.00000     0.00000
  augment  1409.13203  1409.13203  1409.13203     0.00000     0.00000     0.00000
  Kinetic 10505.97181 10517.62053 10512.13149    -4.24295    -7.37376     5.41679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.29251   -14.25744   -21.99567    -2.70957    -2.22312    -2.74739
  in kB     -17.25639   -10.12789   -15.62481    -1.92476    -1.57921    -1.95163
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      4.24 kB
  Total+kin.     1.615       9.954       1.150       0.566      -0.013      -3.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.05410100 eV

  energy  without entropy=    -1433.07144254  energy(sigma->0) =    -1433.05988151
 
 d Force =-0.4223639E+00[-0.564E+00,-0.281E+00]  d Energy =-0.4228061E+00 0.442E-03
 d Force =-0.5311132E+01[-0.752E+01,-0.310E+01]  d Ewald  =-0.5311484E+01 0.352E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.054101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.655414 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5223: real time    0.5777
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4629.94       4567.36

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.4587: real time   15.7351


--------------------------------------- Iteration   2020(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0585
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7826: real time    3.7829
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0606
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9092: real time    3.9334

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4358910E+00  (-0.4931341E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7605353 magnetization 

  free energy =  -0.143261816249E+04  energy without entropy=  -0.143262877967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2020(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0608
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6618: real time    3.6621
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8192

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9258032E-02  (-0.9921219E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7579906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.2982  1.8939  1.8939  1.6655  1.4466  1.4466  1.4608  1.1915  1.1915  0.9699
  0.9699  0.7995  0.7995  0.8341  0.6909  0.6909  0.5575  0.5575  0.6925  0.4115
  0.4115  0.4831  0.4831  0.5331  0.5331  0.2336  0.2562  0.4375  0.4375  0.2813
  0.3881  0.3881  0.4019  0.4019  0.4019  0.3717  0.3717  0.3323  0.3408

  free energy =  -0.143262742052E+04  energy without entropy=  -0.143263797936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2020(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4024: real time    3.4028
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.5309: real time    3.5605

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4097647E-03  (-0.5589607E-03)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7592043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.2949  1.7933  1.7933  1.4119  1.4119  1.4406  1.2322  1.2322  1.0012  1.0012
  0.8489  0.8489  0.7891  0.7891  0.5462  0.5462  0.3637  0.3637  0.5311  0.5311
  0.2310  0.4501  0.4501  0.2565  0.4964  0.4964  0.4139  0.4139  0.2866  0.3168
  0.4468  0.3824  0.3824  0.3844  0.3844

  free energy =  -0.143262783028E+04  energy without entropy=  -0.143263838238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2020(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2769: real time    2.2772
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3448: real time    2.3695

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3598435E-04  (-0.6638114E-04)
 number of electron     896.0000015 magnetization 
 augmentation part      199.7592043 magnetization 

  free energy =  -0.143262786627E+04  energy without entropy=  -0.143263840703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17173.24289-17232.34781-17229.17150     3.20908  -513.01877  -182.81415
  Hartree  2547.73280  2522.42557  2513.72122     2.41247  -442.12081  -116.58263
  E(xc)   -3993.07130 -3992.67196 -3995.48807     0.65605     2.63605     0.91020
  Local    2336.86152  2419.14187  2426.34068    -5.08254   958.82836   290.22942
  n-local -2682.77436 -2682.77436 -2682.77436     0.00000     0.00000     0.00000
  augment  1408.96653  1408.96653  1408.96653     0.00000     0.00000     0.00000
  Kinetic 10507.61466 10520.23393 10512.55153    -4.01729    -7.53146     5.69367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.54452   -12.65771   -21.48545    -2.82223    -1.20662    -2.56348
  in kB     -16.72504    -8.99151   -15.26237    -2.00479    -0.85713    -1.82099
  external pressure =      -13.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      4.91 kB
  Total+kin.     2.360      10.860       1.524       0.725       0.654      -3.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.62786627 eV

  energy  without entropy=    -1432.63840703  energy(sigma->0) =    -1432.63137986
 
 d Force =-0.4257564E+00[-0.563E+00,-0.288E+00]  d Energy =-0.4262347E+00 0.478E-03
 d Force =-0.6417179E+01[-0.857E+01,-0.426E+01]  d Ewald  =-0.6417657E+01 0.478E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.2618


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.627866  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.229179 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5259: real time    0.7210
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4637.53       4563.14

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.5240: real time   16.0445


--------------------------------------- Iteration   2021(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0615
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7708: real time    3.7729
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8980: real time    3.9248

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4235533E+00  (-0.4976003E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7747833 magnetization 

  free energy =  -0.143220427703E+04  energy without entropy=  -0.143220736578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2021(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0590
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6629: real time    3.6633
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7986: real time    3.8168

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8092785E-02  (-0.8752319E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7772309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.2727  1.8210  1.8210  1.5765  1.4716  1.4716  1.2584  1.2584  1.0439  1.0439
  0.8740  0.8740  0.8461  0.8461  0.6136  0.6136  0.4882  0.4882  0.4929  0.4929
  0.4556  0.4556  0.2271  0.3633  0.3633  0.2742  0.2742  0.4982  0.4982  0.3240
  0.3240  0.4280  0.4280  0.4474  0.3905  0.3905  0.3865

  free energy =  -0.143221236982E+04  energy without entropy=  -0.143221515515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2021(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0631
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3882: real time    3.3884
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5157: real time    3.5455

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3620456E-03  (-0.4963918E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7767971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.2584  1.8277  1.8277  1.5387  1.4666  1.4666  1.2646  1.2646  1.0272  1.0272
  0.8842  0.8842  0.8715  0.8715  0.6841  0.6841  0.4804  0.4804  0.4577  0.4577
  0.5079  0.5079  0.3942  0.3942  0.2274  0.4886  0.4886  0.4280  0.4280  0.2795
  0.2795  0.4501  0.3848  0.3848  0.3370  0.3370  0.3741  0.3741

  free energy =  -0.143221273186E+04  energy without entropy=  -0.143221586322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2021(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0605
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1563: real time    2.1565
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2267: real time    2.2444

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2279626E-04  (-0.6136757E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7767971 magnetization 

  free energy =  -0.143221275466E+04  energy without entropy=  -0.143221577936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2020: real time    0.2021
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.10751-17234.58353-17214.76254    -2.23087  -506.14322  -188.32146
  Hartree  2545.92399  2523.43979  2521.21013    -3.32156  -441.94194  -120.82372
  E(xc)   -3993.29979 -3992.89301 -3995.88853     0.59167     2.38821     0.86839
  Local    2344.64843  2421.26909  2406.69543     5.98141   953.12883   300.03880
  n-local -2684.24451 -2684.24451 -2684.24451     0.00000     0.00000     0.00000
  augment  1408.82415  1408.82415  1408.82415     0.00000     0.00000     0.00000
  Kinetic 10509.24978 10522.79817 10512.95369    -3.80965    -7.68603     5.88422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.63694   -11.02133   -20.84366    -2.78900    -0.25416    -2.35376
  in kB     -16.08034    -7.82909   -14.80647    -1.98119    -0.18054    -1.67202
  external pressure =      -12.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      5.67 kB
  Total+kin.     3.217      11.791       2.002       0.978       1.289      -3.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.21275466 eV

  energy  without entropy=    -1432.21577936  energy(sigma->0) =    -1432.21376289
 
 d Force =-0.4145081E+00[-0.550E+00,-0.279E+00]  d Energy =-0.4151116E+00 0.603E-03
 d Force =-0.7308357E+01[-0.941E+01,-0.521E+01]  d Ewald  =-0.7308896E+01 0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.212755  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.814067 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5291: real time    0.5823
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4638.80       4562.58

    ORTHCH:  cpu time    0.2583: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.3841: real time   15.5880


--------------------------------------- Iteration   2022(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0595
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7294: real time    3.7297
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8555: real time    3.8788

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3980276E+00  (-0.4011832E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7953006 magnetization 

  free energy =  -0.143181470426E+04  energy without entropy=  -0.143180897732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2022(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6696: real time    3.6701
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8066: real time    3.8255

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7865904E-02  (-0.8520756E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7955264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  2.1877  1.7340  1.7340  1.3825  1.3825  1.3838  1.3838  1.0883  1.0883  0.8834
  0.8834  0.8686  0.8686  0.6431  0.4804  0.4804  0.5304  0.5304  0.3968  0.3968
  0.4059  0.4059  0.4905  0.4905  0.4919  0.2996  0.2996  0.4167  0.4167  0.2979
  0.2979  0.3692  0.3692  0.3412  0.3533

  free energy =  -0.143182257016E+04  energy without entropy=  -0.143181714750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2022(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0617
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3174: real time    3.3178
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4535: real time    3.4727

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3456936E-03  (-0.4714691E-03)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7948469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7448
  2.1803  1.6467  1.6467  1.6580  1.3248  1.3248  1.1759  1.1184  1.1184  0.9056
  0.9056  0.9842  0.9842  0.6296  0.6296  0.5472  0.5472  0.4771  0.4771  0.3561
  0.3561  0.5488  0.4275  0.4275  0.2685  0.2685  0.3265  0.3265  0.4652  0.4313
  0.4313  0.3432  0.3846  0.3846  0.3931  0.3931

  free energy =  -0.143182291585E+04  energy without entropy=  -0.143181749036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2022(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0864
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2199: real time    2.2202
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.2835: real time    2.3354

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3685686E-04  (-0.5833173E-04)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7948469 magnetization 

  free energy =  -0.143182295271E+04  energy without entropy=  -0.143181755773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.26348-17236.44345-17199.76995    -8.25311  -498.94731  -193.02599
  Hartree  2543.84055  2524.99985  2529.18850    -9.58823  -441.48437  -124.69168
  E(xc)   -3993.51430 -3993.08837 -3996.25770     0.51963     2.12005     0.81897
  Local    2353.03553  2422.40547  2385.91367    18.32170   946.77697   308.77044
  n-local -2685.67237 -2685.67237 -2685.67237     0.00000     0.00000     0.00000
  augment  1408.70348  1408.70348  1408.70348     0.00000     0.00000     0.00000
  Kinetic 10510.85033 10525.24547 10513.33801    -3.64182    -7.82145     5.99957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.65173    -9.48140   -20.18784    -2.64183     0.64389    -2.12868
  in kB     -15.38048    -6.73519   -14.34060    -1.87664     0.45739    -1.51213
  external pressure =      -12.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      6.43 kB
  Total+kin.     4.123      12.661       2.500       1.294       1.899      -3.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.82295271 eV

  energy  without entropy=    -1431.81755773  energy(sigma->0) =    -1431.82115438
 
 d Force =-0.3894169E+00[-0.522E+00,-0.257E+00]  d Energy =-0.3898019E+00 0.385E-03
 d Force =-0.7976239E+01[-0.100E+02,-0.593E+01]  d Ewald  =-0.7976777E+01 0.539E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.822953  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.424265 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5272: real time    0.5898
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36838.97 KBytes
  max/ min on nodes  :       4637.11       4559.06

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.3315: real time   15.5788


--------------------------------------- Iteration   2023(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0835
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7194: real time    3.7197
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8446: real time    3.8924

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3588750E+00  (-0.4545446E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8102098 magnetization 

  free energy =  -0.143146404087E+04  energy without entropy=  -0.143144895634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2023(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0614
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6553: real time    3.6558
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    3.8126

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7903963E-02  (-0.8572932E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8095092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  2.1408  1.7626  1.6951  1.6951  1.3473  1.3473  1.3201  1.3201  1.0708  0.9794
  0.9794  0.9075  0.9075  0.6881  0.6881  0.6548  0.5904  0.5904  0.4901  0.4901
  0.4343  0.4343  0.3852  0.3852  0.5307  0.2735  0.2735  0.3129  0.3129  0.4776
  0.4514  0.4514  0.3289  0.3289  0.4018  0.4018  0.3801  0.3801

  free energy =  -0.143147194483E+04  energy without entropy=  -0.143145666026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2023(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0604
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.3881: real time    3.3884
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5262: real time    3.5439

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3602180E-03  (-0.4776093E-03)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8097448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.1632  1.7806  1.6876  1.6876  1.4418  1.4418  1.3560  1.3560  0.9991  0.9991
  1.0450  0.9045  0.9045  0.6717  0.6717  0.6867  0.6867  0.6676  0.4948  0.4948
  0.5486  0.5486  0.4430  0.4430  0.3509  0.3509  0.2506  0.2506  0.3129  0.3129
  0.4606  0.4393  0.4393  0.3556  0.3556  0.3368  0.3933  0.3933  0.4089

  free energy =  -0.143147230505E+04  energy without entropy=  -0.143145709371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2023(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0615
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2098: real time    2.2100
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2805: real time    2.2994

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1720565E-04  (-0.5766729E-04)
 number of electron     895.9999946 magnetization 
 augmentation part      199.8097448 magnetization 

  free energy =  -0.143147232225E+04  energy without entropy=  -0.143145691897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.77431-17237.86280-17184.41831   -14.91475  -491.63657  -196.88835
  Hartree  2541.09075  2527.02839  2537.62543   -16.52901  -440.82543  -128.22116
  E(xc)   -3993.71215 -3993.25551 -3996.59113     0.44170     1.83868     0.77206
  Local    2362.36711  2422.46003  2364.10151    32.17469   940.06424   316.41153
  n-local -2687.04789 -2687.04789 -2687.04789     0.00000     0.00000     0.00000
  augment  1408.57210  1408.57210  1408.57210     0.00000     0.00000     0.00000
  Kinetic 10512.38510 10527.46506 10513.69928    -3.54305    -7.92579     6.03754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.75076    -8.27209   -19.69047    -2.37042     1.51514    -1.88838
  in kB     -14.74047    -5.87615   -13.98729    -1.68385     1.07629    -1.34143
  external pressure =      -11.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      7.05 kB
  Total+kin.     4.956      13.310       2.895       1.674       2.506      -2.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.47232225 eV

  energy  without entropy=    -1431.45691897  energy(sigma->0) =    -1431.46718782
 
 d Force =-0.3506131E+00[-0.480E+00,-0.221E+00]  d Energy =-0.3506305E+00 0.173E-04
 d Force =-0.8420464E+01[-0.104E+02,-0.643E+01]  d Ewald  =-0.8420940E+01 0.476E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.472322  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.073635 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5289: real time    0.5851
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36837.56 KBytes
  max/ min on nodes  :       4640.91       4557.38

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.3772: real time   15.6083


--------------------------------------- Iteration   2024(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0566
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7425: real time    3.7428
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8692: real time    3.8898

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3079432E+00  (-0.5104793E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.8214094 magnetization 

  free energy =  -0.143116436186E+04  energy without entropy=  -0.143113728887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2024(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0609
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6911: real time    3.6914
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8187: real time    3.8459

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8544835E-02  (-0.9246592E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.8214402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.1405  1.8588  1.7594  1.7594  1.3396  1.3396  1.2562  1.2562  1.0792  0.9423
  0.9423  0.8930  0.8930  0.6556  0.6556  0.4931  0.4931  0.6341  0.6341  0.3950
  0.3950  0.4963  0.4963  0.2726  0.2726  0.3358  0.3358  0.4395  0.4395  0.4675
  0.3219  0.3219  0.3556  0.3556  0.3784  0.3784

  free energy =  -0.143117290670E+04  energy without entropy=  -0.143114591026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2024(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0615
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.3516: real time    3.3518
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4900: real time    3.5087

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3944036E-03  (-0.5456620E-03)
 number of electron     895.9999867 magnetization 
 augmentation part      199.8214819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.1441  1.8484  1.8038  1.8038  1.3396  1.3396  1.3512  1.3512  1.0739  0.9780
  0.9780  0.8838  0.8838  0.7161  0.7161  0.5552  0.5552  0.4873  0.4873  0.6255
  0.6255  0.3975  0.3975  0.2551  0.2551  0.3350  0.3350  0.4460  0.4460  0.3352
  0.3352  0.4501  0.4501  0.3253  0.3721  0.3721  0.3722

  free energy =  -0.143117330110E+04  energy without entropy=  -0.143114652931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2024(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0610
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.3051: real time    2.3053
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3721: real time    2.3934

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4053274E-04  (-0.6746908E-04)
 number of electron     895.9999867 magnetization 
 augmentation part      199.8214819 magnetization 

  free energy =  -0.143117334163E+04  energy without entropy=  -0.143114666816E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.69758-17238.78870-17168.91937   -22.25571  -484.40870  -199.87280
  Hartree  2538.17170  2529.52735  2546.23797   -24.24507  -439.93582  -131.27495
  E(xc)   -3993.88975 -3993.39775 -3996.87869     0.35074     1.54582     0.72601
  Local    2372.19552  2421.43501  2341.70855    47.68097   933.08631   322.74389
  n-local -2688.30447 -2688.30447 -2688.30447     0.00000     0.00000     0.00000
  augment  1408.39995  1408.39995  1408.39995     0.00000     0.00000     0.00000
  Kinetic 10513.77047 10529.39545 10514.00858    -3.48681    -7.97903     6.01225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.98563    -7.36464   -19.37896    -1.95589     2.30858    -1.66561
  in kB     -14.19696    -5.23153   -13.76600    -1.38939     1.63992    -1.18318
  external pressure =      -11.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      7.53 kB
  Total+kin.     5.675      13.765       3.163       2.124       3.074      -2.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.17334163 eV

  energy  without entropy=    -1431.14666816  energy(sigma->0) =    -1431.16445048
 
 d Force =-0.2989488E+00[-0.426E+00,-0.172E+00]  d Energy =-0.2989806E+00 0.318E-04
 d Force =-0.8649222E+01[-0.106E+02,-0.671E+01]  d Ewald  =-0.8649538E+01 0.316E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.173342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.774654 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5280: real time    0.5832
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36843.61 KBytes
  max/ min on nodes  :       4639.50       4554.56

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.4838: real time   15.6903


--------------------------------------- Iteration   2025(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0657
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7585: real time    3.7588
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9141

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2465119E+00  (-0.5764849E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.8315187 magnetization 

  free energy =  -0.143092678919E+04  energy without entropy=  -0.143088747379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2025(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6514: real time    3.6517
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0087: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8184

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9071188E-02  (-0.9814761E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.8312930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1158  2.0126  2.0126  1.6305  1.6305  1.2875  1.2875  1.2408  1.1280  1.1280
  0.9840  0.8835  0.8835  0.8051  0.8051  0.5918  0.5918  0.4873  0.4873  0.5896
  0.5896  0.5818  0.4679  0.4679  0.3656  0.3656  0.2834  0.2834  0.3590  0.3590
  0.3347  0.3347  0.4414  0.4414  0.3692  0.3692  0.3422  0.3422  0.3884

  free energy =  -0.143093586038E+04  energy without entropy=  -0.143089711983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2025(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0615
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4571: real time    3.4574
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5844: real time    3.6121

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4451842E-03  (-0.6151234E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.8326292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  1.9504  1.9504  1.9538  1.7270  1.4577  1.2720  1.2300  1.2300  1.0423  1.0423
  0.8649  0.8649  0.6588  0.6588  0.6776  0.6776  0.5009  0.5009  0.4801  0.4801
  0.5334  0.3634  0.3634  0.2733  0.2919  0.2919  0.3226  0.3226  0.4376  0.4376
  0.3532  0.3532  0.4298  0.3633  0.3633

  free energy =  -0.143093630557E+04  energy without entropy=  -0.143089699171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2025(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0641
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2901: real time    2.2904
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3544: real time    2.3848

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2690894E-04  (-0.7031929E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.8326292 magnetization 

  free energy =  -0.143093633248E+04  energy without entropy=  -0.143089715565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5588: real time    0.5592
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.08163-17239.18181-17153.46275   -30.29576  -477.44591  -201.94616
  Hartree  2534.92903  2532.44531  2555.17180   -32.55917  -439.15083  -133.85325
  E(xc)   -3994.02192 -3993.48964 -3997.09706     0.25258     1.24975     0.68151
  Local    2382.76230  2419.41644  2318.79627    64.64213   926.37989   327.71400
  n-local -2689.44029 -2689.44029 -2689.44029     0.00000     0.00000     0.00000
  augment  1408.25863  1408.25863  1408.25863     0.00000     0.00000     0.00000
  Kinetic 10515.02805 10530.98628 10514.31053    -3.49033    -7.98559     5.93889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.19730    -6.63654   -19.09436    -1.45055     3.04730    -1.46502
  in kB     -13.63696    -4.71432   -13.56383    -1.03041     2.16467    -1.04069
  external pressure =      -10.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.97 kB
  Total+kin.     6.389      14.121       3.416       2.603       3.620      -2.271


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.93633248 eV

  energy  without entropy=    -1430.89715565  energy(sigma->0) =    -1430.92327353
 
 d Force =-0.2366281E+00[-0.362E+00,-0.111E+00]  d Energy =-0.2370092E+00 0.381E-03
 d Force =-0.8679298E+01[-0.106E+02,-0.678E+01]  d Ewald  =-0.8679394E+01 0.957E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.936332  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.537645 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5330: real time    0.5894
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4637.81       4558.92

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time   15.5499: real time   15.8059


--------------------------------------- Iteration   2026(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0578
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.7833: real time    3.7836
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9075: real time    3.9298

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1770081E+00  (-0.5926323E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8407271 magnetization 

  free energy =  -0.143075929750E+04  energy without entropy=  -0.143070775770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2026(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6537: real time    3.6541
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7910: real time    3.8111

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9238822E-02  (-0.9883214E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8371572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  2.0350  2.0350  1.9196  1.6961  1.4028  1.2651  1.2320  1.2320  1.1555  1.1555
  0.8984  0.8984  0.7261  0.7261  0.7349  0.5589  0.5589  0.6576  0.4871  0.4871
  0.3930  0.3930  0.5477  0.4139  0.4139  0.3410  0.3410  0.2923  0.2923  0.2914
  0.3077  0.4540  0.3543  0.3543  0.3840  0.3840  0.4148

  free energy =  -0.143076853632E+04  energy without entropy=  -0.143071703687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2026(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0640
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4583: real time    3.4587
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5958: real time    3.6171

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4506693E-03  (-0.5693530E-03)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8394032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.0724  2.0724  2.0182  1.6476  1.4231  1.1701  1.1701  1.2268  1.2268  1.2383
  0.8902  0.8902  0.7566  0.7566  0.7462  0.7462  0.6026  0.6026  0.4934  0.4934
  0.4149  0.4149  0.5277  0.3401  0.3401  0.3649  0.3649  0.2852  0.2852  0.3103
  0.3103  0.4465  0.4465  0.3902  0.3902  0.3529  0.3529  0.3894

  free energy =  -0.143076898699E+04  energy without entropy=  -0.143071754991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2026(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2290: real time    2.2292
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2991: real time    2.3182

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3737195E-04  (-0.6487961E-04)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8394032 magnetization 

  free energy =  -0.143076902436E+04  energy without entropy=  -0.143071748181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5566: real time    0.5570
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17207.96280-17239.01772-17138.20883   -39.03292  -470.90845  -203.07775
  Hartree  2531.07395  2535.65490  2564.41407   -41.40098  -438.28286  -136.06922
  E(xc)   -3994.10571 -3993.52743 -3997.24875     0.14566     0.95440     0.64327
  Local    2394.29131  2416.44843  2295.45961    82.97236   919.86737   331.40395
  n-local -2690.39253 -2690.39253 -2690.39253     0.00000     0.00000     0.00000
  augment  1408.12886  1408.12886  1408.12886     0.00000     0.00000     0.00000
  Kinetic 10516.08807 10532.09787 10514.58872    -3.54051    -7.95278     5.81635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.51032    -6.23911   -18.89033    -0.85639     3.67768    -1.28341
  in kB     -13.14896    -4.43200   -13.41890    -0.60835     2.61247    -0.91168
  external pressure =      -10.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      8.30 kB
  Total+kin.     7.003      14.274       3.611       3.104       4.104      -2.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.76902436 eV

  energy  without entropy=    -1430.71748181  energy(sigma->0) =    -1430.75184351
 
 d Force =-0.1666831E+00[-0.291E+00,-0.420E-01]  d Energy =-0.1673081E+00 0.625E-03
 d Force =-0.8536946E+01[-0.104E+02,-0.667E+01]  d Ewald  =-0.8536777E+01-0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.769024  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.370337 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.5927
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4638.94       4561.03

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5424: real time   15.7760


--------------------------------------- Iteration   2027(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0580
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7884: real time    3.7888
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9142: real time    3.9368

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1021460E+00  (-0.6356088E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.8438391 magnetization 

  free energy =  -0.143066684102E+04  energy without entropy=  -0.143060377798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2027(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0625
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6356: real time    3.6360
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7640: real time    3.7928

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1003411E-01  (-0.1065465E-01)
 number of electron     895.9999748 magnetization 
 augmentation part      199.8414461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1625  2.1625  2.0206  1.6546  1.4335  1.4335  1.1738  1.1738  0.9568  0.9568
  0.8594  0.6629  0.6629  0.5235  0.5235  0.6103  0.6103  0.5461  0.5461  0.4419
  0.4419  0.2469  0.2631  0.2631  0.4283  0.4283  0.3475  0.3475  0.3547  0.3547
  0.3872  0.3872  0.4333  0.4333  0.4412

  free energy =  -0.143067687513E+04  energy without entropy=  -0.143061365798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2027(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4350: real time    3.4354
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5623: real time    3.5989

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4582608E-03  (-0.6047210E-03)
 number of electron     895.9999748 magnetization 
 augmentation part      199.8421236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.1690  2.1690  2.0203  1.6099  1.4854  1.4854  1.2208  1.2208  0.9707  0.9707
  0.7050  0.7050  0.8580  0.5094  0.5094  0.6390  0.6390  0.5110  0.5110  0.5396
  0.5396  0.4016  0.4016  0.4334  0.4334  0.2498  0.2774  0.2774  0.3329  0.3329
  0.3647  0.3647  0.4125  0.4125  0.3959  0.4321

  free energy =  -0.143067733339E+04  energy without entropy=  -0.143061442650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2027(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0768
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    2.3333: real time    2.3353
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3943: real time    2.4391

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4685939E-04  (-0.7253308E-04)
 number of electron     895.9999748 magnetization 
 augmentation part      199.8421236 magnetization 

  free energy =  -0.143067738025E+04  energy without entropy=  -0.143061439305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.36434-17238.29134-17123.28289   -48.44059  -464.93074  -203.24174
  Hartree  2526.82866  2538.76485  2573.44607   -50.99568  -437.46643  -137.51855
  E(xc)   -3994.13365 -3993.51596 -3997.32067     0.03170     0.66449     0.61147
  Local    2406.42961  2412.81910  2272.21985   102.88725   913.83200   333.34041
  n-local -2691.17621 -2691.17621 -2691.17621     0.00000     0.00000     0.00000
  augment  1408.01689  1408.01689  1408.01689     0.00000     0.00000     0.00000
  Kinetic 10516.94418 10532.76227 10514.84376    -3.62039    -7.87626     5.64608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.08634    -6.25187   -18.88468    -0.13770     4.22306    -1.16233
  in kB     -12.84778    -4.44107   -13.41489    -0.09782     2.99989    -0.82567
  external pressure =      -10.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.41 kB
  Total+kin.     7.400      14.172       3.663       3.651       4.542      -1.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.67738025 eV

  energy  without entropy=    -1430.61439305  energy(sigma->0) =    -1430.65638452
 
 d Force =-0.9138542E-01[-0.215E+00, 0.323E-01]  d Energy =-0.9164411E-01 0.259E-03
 d Force =-0.8251309E+01[-0.101E+02,-0.640E+01]  d Ewald  =-0.8250842E+01-0.468E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.677380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.278693 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5316: real time    0.6358
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4640.48       4566.23

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.5681: real time   15.8684


--------------------------------------- Iteration   2028(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7901: real time    3.7904
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9180: real time    3.9425

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2341076E-01  (-0.6335079E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.8429040 magnetization 

  free energy =  -0.143065392263E+04  energy without entropy=  -0.143058123437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2028(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6135: real time    3.6138
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7497: real time    3.7702

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9644623E-02  (-0.1034394E-01)
 number of electron     895.9999797 magnetization 
 augmentation part      199.8453665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.1655  2.1655  2.0379  1.6263  1.5420  1.5420  1.2208  1.2208  1.1123  1.1123
  0.7645  0.7645  0.8695  0.5120  0.5120  0.5917  0.5917  0.6243  0.6243  0.5236
  0.5236  0.5698  0.4051  0.4051  0.2527  0.2527  0.2572  0.3304  0.3304  0.4942
  0.4258  0.4258  0.4006  0.4006  0.3515  0.3515  0.4081  0.3889

  free energy =  -0.143066356725E+04  energy without entropy=  -0.143059074702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2028(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0904
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4624: real time    3.4627
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6039: real time    3.6483

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4644762E-03  (-0.6035931E-03)
 number of electron     895.9999797 magnetization 
 augmentation part      199.8433536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.1617  2.1617  2.0428  1.6160  1.5459  1.5459  1.2693  1.2693  1.1752  1.1752
  0.7427  0.7427  0.8746  0.7334  0.7334  0.5327  0.5327  0.6393  0.6393  0.4940
  0.4940  0.4106  0.4106  0.5116  0.5116  0.2237  0.2649  0.2649  0.3349  0.3349
  0.3317  0.3317  0.3868  0.3868  0.4255  0.4255  0.3803  0.3803  0.3915

  free energy =  -0.143066403173E+04  energy without entropy=  -0.143059121376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2028(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0665
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3186: real time    2.3189
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3899: real time    2.4125

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4079023E-04  (-0.7062893E-04)
 number of electron     895.9999797 magnetization 
 augmentation part      199.8433536 magnetization 

  free energy =  -0.143066407252E+04  energy without entropy=  -0.143059135751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5671: real time    0.5675
    STRESS:  cpu time    0.2018: real time    0.2019
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.29428-17237.01537-17108.77009   -58.47308  -459.61617  -202.41945
  Hartree  2522.30956  2542.26627  2582.93772   -61.11303  -436.64729  -138.42758
  E(xc)   -3994.09510 -3993.44781 -3997.30504    -0.08924     0.38589     0.58533
  Local    2419.29382  2408.27417  2248.67788   124.06405   908.30357   333.71939
  n-local -2691.77884 -2691.77884 -2691.77884     0.00000     0.00000     0.00000
  augment  1407.94666  1407.94666  1407.94666     0.00000     0.00000     0.00000
  Kinetic 10517.54157 10532.88227 10515.03126    -3.70889    -7.77109     5.43385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.70808    -6.50412   -18.89192     0.67981     4.65492    -1.10845
  in kB     -12.57908    -4.62026   -13.42003     0.48291     3.30666    -0.78740
  external pressure =      -10.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      8.46 kB
  Total+kin.     7.732      13.942       3.702       4.227       4.910      -1.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.66407252 eV

  energy  without entropy=    -1430.59135751  energy(sigma->0) =    -1430.63983418
 
 d Force =-0.1327843E-01[-0.137E+00, 0.111E+00]  d Energy =-0.1330773E-01 0.293E-04
 d Force =-0.7859786E+01[-0.970E+01,-0.602E+01]  d Ewald  =-0.7859007E+01-0.779E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1267


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.664073  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.265385 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5261: real time    0.7214
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4645.41       4570.17

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.6025: real time   16.0027


--------------------------------------- Iteration   2029(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0623
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7991: real time    3.7995
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.9256: real time    3.9560

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5410108E-01  (-0.6878521E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8438214 magnetization 

  free energy =  -0.143071813281E+04  energy without entropy=  -0.143063822479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2029(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0781
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5925: real time    3.5929
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7187: real time    3.7635

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9864157E-02  (-0.1051693E-01)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8423023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.1691  2.1691  1.6573  1.5326  1.5326  1.3599  1.3599  1.1543  1.1543  0.8824
  0.8824  0.8223  0.7262  0.7262  0.7651  0.5936  0.5936  0.6531  0.5000  0.5000
  0.3961  0.3961  0.2390  0.3240  0.3240  0.2734  0.2734  0.4621  0.4621  0.3909
  0.3909  0.4158  0.4158  0.3369  0.3369  0.3833

  free energy =  -0.143072799697E+04  energy without entropy=  -0.143064808873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2029(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0261
     EDDAV:  cpu time    3.4183: real time    3.4186
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5528: real time    3.5783

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4630640E-03  (-0.6386476E-03)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8412251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.1592  2.1592  1.7610  1.5876  1.5876  1.3109  1.3109  1.2347  1.2347  0.8911
  0.8911  0.9101  0.7575  0.7140  0.7140  0.6247  0.6247  0.5554  0.5554  0.5236
  0.5236  0.3921  0.3921  0.3195  0.3195  0.2361  0.2669  0.2669  0.3783  0.3783
  0.4656  0.4656  0.4170  0.4170  0.3363  0.3363  0.3859

  free energy =  -0.143072846003E+04  energy without entropy=  -0.143064863877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2029(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0648
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.3295: real time    2.3298
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3910: real time    2.4210

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5060514E-04  (-0.8037038E-04)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8412251 magnetization 

  free energy =  -0.143072851064E+04  energy without entropy=  -0.143064860449E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2027: real time    0.2028
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.74036-17235.22099-17094.71450   -69.06407  -455.03497  -200.60050
  Hartree  2517.17738  2546.00760  2592.50689   -71.71242  -435.90871  -138.76664
  E(xc)   -3994.00491 -3993.34236 -3997.21345    -0.21921     0.12268     0.56568
  Local    2433.07002  2402.83347  2225.17013   146.32135   903.42066   332.49846
  n-local -2692.20662 -2692.20662 -2692.20662     0.00000     0.00000     0.00000
  augment  1407.85512  1407.85512  1407.85512     0.00000     0.00000     0.00000
  Kinetic 10517.92875 10532.56976 10515.18051    -3.80069    -7.63505     5.19533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.55209    -7.13550   -19.05338     1.52496     4.96461    -1.10767
  in kB     -12.46827    -5.06876   -13.53473     1.08327     3.52665    -0.78684
  external pressure =      -10.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.33 kB
  Total+kin.     7.871      13.485       3.623       4.783       5.200      -1.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.72851064 eV

  energy  without entropy=    -1430.64860449  energy(sigma->0) =    -1430.70187525
 
 d Force = 0.6443209E-01[-0.599E-01, 0.189E+00]  d Energy = 0.6443812E-01-0.603E-05
 d Force =-0.7405278E+01[-0.924E+01,-0.557E+01]  d Ewald  =-0.7404200E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.728511  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.329823 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5182: real time    0.5758
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4643.16       4573.69

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5165: real time   15.7724


--------------------------------------- Iteration   2030(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0588
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7910: real time    3.7914
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9174: real time    3.9400

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1294933E+00  (-0.6392819E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8367625 magnetization 

  free energy =  -0.143085795337E+04  energy without entropy=  -0.143077369993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2030(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0598
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6314: real time    3.6317
       DOS:  cpu time    0.0019: real time    0.7198
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7589: real time    4.5031

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8591958E-02  (-0.9300517E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8328783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.1701  2.1701  1.8109  1.5745  1.5745  1.4150  1.4150  1.2583  1.2583  1.0469
  1.0469  0.9055  0.6575  0.6575  0.7397  0.7397  0.7405  0.5562  0.5562  0.3904
  0.3904  0.5608  0.5608  0.2509  0.2509  0.3262  0.3262  0.5094  0.4661  0.4661
  0.3925  0.3925  0.4186  0.4186  0.3366  0.3568  0.3568  0.3898  0.2649

  free energy =  -0.143086654533E+04  energy without entropy=  -0.143078240448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2030(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.7968
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4731: real time    3.4734
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6529: real time    4.3655

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4137758E-03  (-0.5443613E-03)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8336981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.0911  2.0911  1.7500  1.7500  1.5845  1.3721  1.3721  1.1318  1.1318  0.8235
  0.8235  0.7175  0.7175  0.7597  0.7597  0.5839  0.5839  0.4131  0.4131  0.4533
  0.4533  0.2401  0.2791  0.2791  0.4857  0.4857  0.5060  0.2972  0.2972  0.3253
  0.4021  0.4021  0.3695  0.3924  0.3924

  free energy =  -0.143086695910E+04  energy without entropy=  -0.143078282772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2030(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0639
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2261: real time    2.2263
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2949: real time    2.3174

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3306980E-04  (-0.6407678E-04)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8336981 magnetization 

  free energy =  -0.143086699217E+04  energy without entropy=  -0.143078288488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.67154-17232.95438-17081.12099   -80.13132  -451.22496  -197.78760
  Hartree  2511.68154  2549.74010  2602.02516   -82.83626  -435.21320  -138.65767
  E(xc)   -3993.85699 -3993.20483 -3997.04772    -0.35052    -0.12885     0.55573
  Local    2447.45284  2396.80988  2201.90190   169.65619   899.13697   329.84515
  n-local -2692.48579 -2692.48579 -2692.48579     0.00000     0.00000     0.00000
  augment  1407.76553  1407.76553  1407.76553     0.00000     0.00000     0.00000
  Kinetic 10518.04051 10531.79986 10515.22555    -3.88607    -7.43461     4.92326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.70539    -8.16111   -19.36785     2.45201     5.13535    -1.12114
  in kB     -12.57717    -5.79731   -13.75811     1.74181     3.64794    -0.79641
  external pressure =      -10.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.99 kB
  Total+kin.     7.754      12.792       3.426       5.361       5.397      -1.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.86699217 eV

  energy  without entropy=    -1430.78288488  energy(sigma->0) =    -1430.83895641
 
 d Force = 0.1386148E+00[ 0.128E-01, 0.264E+00]  d Energy = 0.1384815E+00 0.133E-03
 d Force =-0.6930108E+01[-0.877E+01,-0.509E+01]  d Ewald  =-0.6928779E+01-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1248


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.866992  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.468305 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5333: real time    0.6328
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4644.70       4569.05

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   15.5673: real time   17.2562


--------------------------------------- Iteration   2031(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7727: real time    3.7731
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9008: real time    3.9238

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1981378E+00  (-0.4991682E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8270621 magnetization 

  free energy =  -0.143106509695E+04  energy without entropy=  -0.143097970879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2031(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0605
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7857: real time    3.8042

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7711634E-02  (-0.8361632E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8235348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.0818  2.0818  1.6922  1.6739  1.6739  1.4275  1.3177  1.3177  1.1210  1.1210
  0.8200  0.8200  0.7520  0.7520  0.7323  0.5999  0.5999  0.5546  0.5546  0.4064
  0.4064  0.2396  0.2696  0.2696  0.3066  0.3066  0.5083  0.4693  0.4693  0.4224
  0.4224  0.4007  0.4007  0.4196  0.3440  0.3648  0.3648

  free energy =  -0.143107280858E+04  energy without entropy=  -0.143098762246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2031(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0591
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3610: real time    3.3613
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4891: real time    3.5151

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3320093E-03  (-0.4846794E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8244766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1324  2.1324  1.9998  1.6397  1.6397  1.3361  1.3361  1.2687  1.1197  1.1197
  0.8980  0.8980  0.7563  0.7563  0.7305  0.6271  0.6271  0.5684  0.5684  0.4013
  0.4013  0.4363  0.4363  0.2949  0.2949  0.2400  0.2834  0.2834  0.5035  0.4324
  0.4324  0.4367  0.4367  0.3933  0.3933  0.3690  0.3690  0.3354

  free energy =  -0.143107314059E+04  energy without entropy=  -0.143098768780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2031(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0721
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.1985: real time    2.1987
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2717: real time    2.2974

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2538448E-04  (-0.5392418E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.8244766 magnetization 

  free energy =  -0.143107316597E+04  energy without entropy=  -0.143098775820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0600
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5651: real time    0.5654
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.03601-17230.27622-17067.96016   -91.58129  -448.19053  -193.99966
  Hartree  2505.66444  2553.22708  2611.67080   -94.13765  -434.51278  -137.84139
  E(xc)   -3993.64783 -3993.03866 -3996.80730    -0.48106    -0.36477     0.55721
  Local    2462.52136  2390.46848  2178.64442   193.55732   895.43868   325.51015
  n-local -2692.64222 -2692.64222 -2692.64222     0.00000     0.00000     0.00000
  augment  1407.69057  1407.69057  1407.69057     0.00000     0.00000     0.00000
  Kinetic 10517.96093 10530.70351 10515.21189    -3.95552    -7.18468     4.62561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.12025    -9.49893   -19.82348     3.40181     5.18593    -1.14808
  in kB     -12.87187    -6.74764   -14.08177     2.41650     3.68387    -0.81555
  external pressure =      -11.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.48 kB
  Total+kin.     7.413      11.922       3.118       5.926       5.510      -0.829


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.07316597 eV

  energy  without entropy=    -1430.98775820  energy(sigma->0) =    -1431.04469672
 
 d Force = 0.2065235E+00[ 0.790E-01, 0.334E+00]  d Energy = 0.2061738E+00 0.350E-03
 d Force =-0.6476037E+01[-0.834E+01,-0.461E+01]  d Ewald  =-0.6474485E+01-0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.073166  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.674479 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5256: real time    0.5812
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4644.42       4570.88

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3913: real time   15.5994


--------------------------------------- Iteration   2032(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0594
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7493: real time    3.7496
       DOS:  cpu time    0.0020: real time    1.4052
    CHARGE:  cpu time    0.0569: real time    0.0848
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8728: real time    5.3268

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2586566E+00  (-0.3613060E-02)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8171080 magnetization 

  free energy =  -0.143133179720E+04  energy without entropy=  -0.143124744636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2032(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0600
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6662: real time    3.6665
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8038: real time    3.8214

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6333687E-02  (-0.6951948E-02)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8140513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1337  2.0786  2.0786  1.8639  1.6378  1.2049  1.2049  1.0645  1.0645  1.0010
  1.0010  0.7612  0.7612  0.7339  0.7339  0.5851  0.5851  0.4620  0.4620  0.4636
  0.4636  0.2739  0.2739  0.3157  0.3157  0.2939  0.4441  0.4441  0.4116  0.4116
  0.3770  0.3770  0.4047  0.3335  0.3678

  free energy =  -0.143133813089E+04  energy without entropy=  -0.143125368936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2032(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0588
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2942: real time    3.2946
       DOS:  cpu time    0.0019: real time    0.4045
    CHARGE:  cpu time    0.0592: real time    0.0604
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4301: real time    3.8509

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2774135E-03  (-0.3953563E-03)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8143840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0820  2.0820  2.1279  1.9486  1.6201  1.2079  1.2079  1.1157  1.1157  0.9964
  0.9964  0.7859  0.7859  0.7475  0.7475  0.5901  0.5901  0.5256  0.5256  0.4385
  0.4385  0.4499  0.4499  0.2725  0.2725  0.2843  0.2843  0.4324  0.4324  0.4091
  0.3609  0.3609  0.3782  0.3782  0.3208  0.3660

  free energy =  -0.143133840830E+04  energy without entropy=  -0.143125409421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2032(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.1432
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1566: real time    2.1569
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2178: real time    2.3281

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2902628E-04  (-0.4590185E-04)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8143840 magnetization 

  free energy =  -0.143133843733E+04  energy without entropy=  -0.143125407852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.76088-17227.26126-17055.17094  -103.31259  -445.90367  -189.27458
  Hartree  2499.56844  2556.70588  2621.44449  -105.68766  -433.89340  -136.49089
  E(xc)   -3993.38103 -3992.84515 -3996.49658    -0.61115    -0.58691     0.56863
  Local    2477.90529  2383.79892  2155.52467   218.00468   892.39935   319.69473
  n-local -2692.74012 -2692.74012 -2692.74012     0.00000     0.00000     0.00000
  augment  1407.64220  1407.64220  1407.64220     0.00000     0.00000     0.00000
  Kinetic 10517.70047 10529.34717 10515.13510    -4.00090    -6.87745     4.31067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.69712   -10.98385   -20.29266     4.39238     5.13792    -1.19144
  in kB     -13.28165    -7.80247   -14.41506     3.12016     3.64976    -0.84635
  external pressure =      -11.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.90 kB
  Total+kin.     6.922      10.991       2.788       6.496       5.550      -0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.33843733 eV

  energy  without entropy=    -1431.25407852  energy(sigma->0) =    -1431.31031772
 
 d Force = 0.2656862E+00[ 0.136E+00, 0.396E+00]  d Energy = 0.2652714E+00 0.415E-03
 d Force =-0.6081160E+01[-0.797E+01,-0.419E+01]  d Ewald  =-0.6079441E+01-0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.338437  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.939750 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5218: real time    0.5771
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4650.61       4575.38

    ORTHCH:  cpu time    0.2630: real time    0.2630
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.2735: real time   17.4106


--------------------------------------- Iteration   2033(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7215: real time    3.7219
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8495: real time    3.8778

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3069165E+00  (-0.3988921E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8062655 magnetization 

  free energy =  -0.143164532478E+04  energy without entropy=  -0.143156385049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2033(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0674
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6844: real time    3.6847
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8232: real time    3.8472

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6753820E-02  (-0.7436258E-02)
 number of electron     895.9999858 magnetization 
 augmentation part      199.7998966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0956  2.0956  2.1080  2.0298  1.6497  1.2167  1.2167  1.1754  1.1754  0.9831
  0.9831  0.8549  0.8549  0.7659  0.7659  0.6059  0.6059  0.6037  0.6037  0.4537
  0.4537  0.2628  0.2628  0.4541  0.4541  0.4146  0.4146  0.4245  0.4245  0.3870
  0.3870  0.3055  0.3055  0.3234  0.3474  0.3474  0.3998  0.3674

  free energy =  -0.143165207860E+04  energy without entropy=  -0.143157074145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2033(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0683
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3195: real time    3.3198
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4509: real time    3.4834

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2711113E-03  (-0.4118011E-03)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8011908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.0842  2.0842  2.1048  2.1048  1.5830  1.2396  1.2396  1.1966  1.1966  0.8514
  0.8514  0.9192  0.9192  0.9131  0.7101  0.6779  0.6779  0.6235  0.6235  0.4478
  0.4478  0.4992  0.4992  0.2266  0.3306  0.3306  0.2863  0.2863  0.4096  0.4096
  0.4305  0.4305  0.3317  0.3317  0.3847  0.3847  0.4018  0.4018  0.3656

  free energy =  -0.143165234971E+04  energy without entropy=  -0.143157088417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2033(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0671
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1484: real time    2.1486
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2122: real time    2.2439

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2380607E-04  (-0.4703322E-04)
 number of electron     895.9999858 magnetization 
 augmentation part      199.8011908 magnetization 

  free energy =  -0.143165237352E+04  energy without entropy=  -0.143157100360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5660: real time    0.5664
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.75182-17223.99253-17042.67074  -115.22223  -444.30747  -183.66984
  Hartree  2493.27467  2560.05705  2631.28283  -117.53036  -433.24580  -134.61108
  E(xc)   -3993.07118 -3992.64426 -3996.13177    -0.73882    -0.79503     0.58996
  Local    2493.54707  2376.87265  2132.51355   242.90381   889.85669   312.49644
  n-local -2692.79879 -2692.79879 -2692.79879     0.00000     0.00000     0.00000
  augment  1407.59708  1407.59708  1407.59708     0.00000     0.00000     0.00000
  Kinetic 10517.31275 10527.79955 10514.95818    -4.00550    -6.51834     3.98746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.52169   -12.74073   -20.88115     5.40689     4.99005    -1.20706
  in kB     -13.86739    -9.05048   -14.83310     3.84083     3.54472    -0.85745
  external pressure =      -12.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      6.16 kB
  Total+kin.     6.218       9.907       2.361       7.067       5.514      -0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.65237352 eV

  energy  without entropy=    -1431.57100360  energy(sigma->0) =    -1431.62525021
 
 d Force = 0.3140725E+00[ 0.181E+00, 0.447E+00]  d Energy = 0.3139362E+00 0.136E-03
 d Force =-0.5779692E+01[-0.771E+01,-0.385E+01]  d Ewald  =-0.5777890E+01-0.180E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.652374  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.253686 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5309: real time    0.5884
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4650.33       4580.30

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.2914: real time   15.5624


--------------------------------------- Iteration   2034(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7769: real time    3.7772
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9048: real time    3.9309

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3440076E+00  (-0.4247649E-02)
 number of electron     895.9999938 magnetization 
 augmentation part      199.7927843 magnetization 

  free energy =  -0.143199635735E+04  energy without entropy=  -0.143191891294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2034(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0733
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6755: real time    3.6759
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    3.8124: real time    3.8426

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6803212E-02  (-0.7498183E-02)
 number of electron     895.9999938 magnetization 
 augmentation part      199.7884064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.0280  2.0280  2.0745  2.0442  1.3346  1.3346  1.1425  1.1425  0.9807  0.9321
  0.9321  0.8718  0.8718  0.7378  0.7378  0.6095  0.6095  0.4586  0.4586  0.4379
  0.4379  0.4997  0.4997  0.5109  0.5109  0.2267  0.2631  0.2631  0.3182  0.3182
  0.3548  0.3548  0.3986  0.3986  0.4021  0.3686

  free energy =  -0.143200316056E+04  energy without entropy=  -0.143192573956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2034(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0691
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3874: real time    3.3877
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5259: real time    3.5512

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3081495E-03  (-0.4317581E-03)
 number of electron     895.9999938 magnetization 
 augmentation part      199.7888857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.0416  2.0416  2.0552  2.0552  1.3222  1.3222  1.3278  1.3278  1.1222  0.9401
  0.9401  0.8032  0.8032  0.7179  0.7179  0.5861  0.5861  0.4650  0.4650  0.5535
  0.5535  0.5727  0.4180  0.4180  0.2238  0.2558  0.2558  0.5178  0.3245  0.3245
  0.3534  0.3534  0.4470  0.4095  0.4095  0.3949  0.3798

  free energy =  -0.143200346871E+04  energy without entropy=  -0.143192604797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2034(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2740: real time    2.2743
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3368: real time    2.3693

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2531183E-04  (-0.5297882E-04)
 number of electron     895.9999938 magnetization 
 augmentation part      199.7888857 magnetization 

  free energy =  -0.143200349402E+04  energy without entropy=  -0.143192617629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5710: real time    0.5713
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.89660-17220.56046-17030.36119  -127.20919  -443.31841  -177.26407
  Hartree  2486.89401  2563.36211  2641.43342  -129.34265  -432.73690  -132.29715
  E(xc)   -3992.72636 -3992.44198 -3995.72189    -0.86532    -0.98847     0.62288
  Local    2509.32699  2369.82096  2109.35251   267.79356   887.95820   304.08878
  n-local -2692.84290 -2692.84290 -2692.84290     0.00000     0.00000     0.00000
  augment  1407.55410  1407.55410  1407.55410     0.00000     0.00000     0.00000
  Kinetic 10516.80213 10526.08883 10514.68597    -3.98064    -6.13311     3.66811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.52010   -14.65081   -21.53145     6.39576     4.78132    -1.18145
  in kB     -14.57662   -10.40733   -15.29504     4.54328     3.39645    -0.83925
  external pressure =      -13.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      5.33 kB
  Total+kin.     5.358       8.752       1.878       7.612       5.424      -0.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.00349402 eV

  energy  without entropy=    -1431.92617629  energy(sigma->0) =    -1431.97772144
 
 d Force = 0.3510941E+00[ 0.216E+00, 0.486E+00]  d Energy = 0.3511205E+00-0.264E-04
 d Force =-0.5599006E+01[-0.757E+01,-0.363E+01]  d Ewald  =-0.5597170E+01-0.184E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.003494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.604807 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5190: real time    0.5753
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4651.03       4585.50

    ORTHCH:  cpu time    0.2548: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.5388: real time   15.7915


--------------------------------------- Iteration   2035(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0663
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7347: real time    3.7351
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8630: real time    3.8911

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3682143E+00  (-0.4710079E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7782865 magnetization 

  free energy =  -0.143237168298E+04  energy without entropy=  -0.143229883950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2035(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6849: real time    3.6854
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8480

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8031075E-02  (-0.8706428E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7734581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.0744  2.0744  2.1013  2.1013  1.3358  1.3358  1.4090  1.3744  1.3744  0.8840
  0.8840  0.8901  0.8901  0.7298  0.7298  0.6280  0.6280  0.7093  0.7093  0.4595
  0.4595  0.4791  0.4791  0.2211  0.2306  0.4500  0.4500  0.2708  0.3281  0.3281
  0.4579  0.4579  0.4461  0.3548  0.3548  0.4218  0.4100  0.3724  0.3724

  free energy =  -0.143237971405E+04  energy without entropy=  -0.143230686526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2035(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0588: real time    0.1176
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4515: real time    3.4519
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6662

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3222719E-03  (-0.4820767E-03)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7737969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.0659  2.0659  2.0824  1.8106  1.4220  1.4220  1.3095  1.3095  0.8777  0.8777
  0.9008  0.7308  0.7308  0.6391  0.6391  0.7381  0.7381  0.6443  0.4697  0.4697
  0.2073  0.4136  0.4136  0.2595  0.4635  0.4635  0.3362  0.3362  0.4195  0.4195
  0.3376  0.3699  0.3699  0.3701  0.3701

  free energy =  -0.143238003632E+04  energy without entropy=  -0.143230723682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2035(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.1050
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.2014: real time    2.2017
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2823: real time    2.3336

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2522863E-04  (-0.5161255E-04)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7737969 magnetization 

  free energy =  -0.143238006155E+04  energy without entropy=  -0.143230722991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5648: real time    0.5650
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.06639-17217.05938-17018.13565  -139.17871  -442.83248  -170.15587
  Hartree  2480.14000  2566.36277  2652.22079  -141.29023  -432.03126  -129.48102
  E(xc)   -3992.36015 -3992.23524 -3995.27854    -0.98704    -1.16704     0.66834
  Local    2525.35635  2362.98407  2085.59324   292.74645   886.32923   294.50191
  n-local -2692.89417 -2692.89417 -2692.89417     0.00000     0.00000     0.00000
  augment  1407.51157  1407.51157  1407.51157     0.00000     0.00000     0.00000
  Kinetic 10516.28049 10524.26751 10514.35739    -3.95422    -5.74209     3.36280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.66379   -16.69435   -22.25685     7.33625     4.55637    -1.10384
  in kB     -15.38905   -11.85897   -15.81034     5.21136     3.23665    -0.78412
  external pressure =      -14.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.41 kB
  Total+kin.     4.365       7.534       1.330       8.120       5.310       0.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.38006155 eV

  energy  without entropy=    -1432.30722991  energy(sigma->0) =    -1432.35578434
 
 d Force = 0.3768563E+00[ 0.239E+00, 0.514E+00]  d Energy = 0.3765675E+00 0.289E-03
 d Force =-0.5558791E+01[-0.757E+01,-0.355E+01]  d Ewald  =-0.5557016E+01-0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.380062  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.981374 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5197: real time    0.5738
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4651.88       4583.11

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time   15.5121: real time   15.8099


--------------------------------------- Iteration   2036(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0665
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7531: real time    3.7535
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8804: real time    3.9085

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3812248E+00  (-0.5458917E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7650013 magnetization 

  free energy =  -0.143276126112E+04  energy without entropy=  -0.143269256103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2036(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6588: real time    3.6591
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8205

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8722594E-02  (-0.9459579E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7608400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1079  2.0271  2.0271  1.8667  1.5296  1.5296  1.3056  1.3056  0.9311  0.9311
  0.9141  0.6311  0.6311  0.8259  0.8259  0.6805  0.6805  0.5685  0.5685  0.2080
  0.5557  0.5557  0.4136  0.4136  0.4886  0.4886  0.2649  0.3506  0.3506  0.4179
  0.4179  0.3951  0.3951  0.3571  0.3571  0.3370  0.3434

  free energy =  -0.143276998371E+04  energy without entropy=  -0.143270128015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2036(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0664
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3739: real time    3.3742
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5122: real time    3.5356

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3863412E-03  (-0.5360220E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7612640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1090  2.0212  2.0212  1.8805  1.5249  1.5249  1.3407  1.3407  0.9726  0.9726
  0.6738  0.6738  0.8896  0.8507  0.8507  0.7030  0.7030  0.6329  0.6329  0.1815
  0.4181  0.4181  0.5456  0.4996  0.4996  0.2623  0.3519  0.3519  0.3076  0.4623
  0.4623  0.3912  0.3912  0.3549  0.3549  0.4110  0.4110  0.3863

  free energy =  -0.143277037006E+04  energy without entropy=  -0.143270181683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2036(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2939: real time    2.2942
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3668: real time    2.3914

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4077627E-04  (-0.6190692E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7612640 magnetization 

  free energy =  -0.143277041083E+04  energy without entropy=  -0.143270188885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.12080-17213.58399-17005.88516  -151.04493  -442.72661  -162.46225
  Hartree  2473.51696  2569.10050  2663.17369  -152.86869  -431.45356  -126.33903
  E(xc)   -3991.97451 -3992.02664 -3994.80626    -1.10296    -1.32900     0.72301
  Local    2541.06419  2356.44142  2061.65536   317.13083   885.21183   284.01213
  n-local -2692.93691 -2692.93691 -2692.93691     0.00000     0.00000     0.00000
  augment  1407.48603  1407.48603  1407.48603     0.00000     0.00000     0.00000
  Kinetic 10515.76668 10522.36020 10513.96218    -3.94238    -5.38708     3.07072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.82984   -18.79087   -22.98256     8.17187     4.31558    -0.99542
  in kB     -16.21736   -13.34825   -16.32585     5.80495     3.06561    -0.70710
  external pressure =      -15.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      3.47 kB
  Total+kin.     3.331       6.306       0.773       8.559       5.168       0.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.77041083 eV

  energy  without entropy=    -1432.70188885  energy(sigma->0) =    -1432.74757017
 
 d Force = 0.3907084E+00[ 0.250E+00, 0.531E+00]  d Energy = 0.3903493E+00 0.359E-03
 d Force =-0.5673136E+01[-0.773E+01,-0.362E+01]  d Ewald  =-0.5671492E+01-0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.770411  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.371723 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5185: real time    0.5731
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4653.42       4585.08

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.4871: real time   15.7189


--------------------------------------- Iteration   2037(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7008: real time    3.7012
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8525

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3848508E+00  (-0.4480324E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7524156 magnetization 

  free energy =  -0.143315522082E+04  energy without entropy=  -0.143309050230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2037(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0812
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6763: real time    3.6783
       DOS:  cpu time    0.0019: real time    0.0172
    CHARGE:  cpu time    0.0580: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8227: real time    3.8692

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7865764E-02  (-0.8600076E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7456464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.0821  1.9557  1.9557  1.5556  1.5556  1.3376  1.1699  1.1699  0.7914  0.7914
  0.8066  0.8066  0.6185  0.6185  0.8569  0.7908  0.5704  0.5704  0.5490  0.5490
  0.4133  0.4133  0.5096  0.5096  0.2384  0.2694  0.4131  0.4131  0.3445  0.3445
  0.3288  0.3330  0.3919  0.3919  0.4372

  free energy =  -0.143316308659E+04  energy without entropy=  -0.143309824351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2037(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0811
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4146: real time    3.4149
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0594
    MIXING:  cpu time    0.0067: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5605: real time    3.5905

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3660587E-03  (-0.4689642E-03)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7471522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  2.0591  1.9876  1.9876  1.5375  1.5375  1.3549  1.3549  1.1148  0.9296  0.9296
  0.7785  0.7785  0.8575  0.6193  0.6193  0.7125  0.5681  0.5681  0.5574  0.5574
  0.4701  0.4701  0.2513  0.2513  0.4087  0.4087  0.4647  0.4647  0.3810  0.3810
  0.3309  0.3309  0.3930  0.3930  0.3913  0.3913

  free energy =  -0.143316345265E+04  energy without entropy=  -0.143309878922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2037(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0665
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    2.1824: real time    2.1826
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2451: real time    2.2769

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2402982E-04  (-0.5105797E-04)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7471522 magnetization 

  free energy =  -0.143316347668E+04  energy without entropy=  -0.143309873889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0597
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5569: real time    0.5570
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.91211-17210.22575-16993.50705  -162.73041  -442.86480  -154.31574
  Hartree  2466.99844  2571.80905  2674.32981  -164.32848  -430.63427  -123.01198
  E(xc)   -3991.58801 -3991.82374 -3994.31976    -1.21213    -1.47537     0.78692
  Local    2556.31849  2350.01450  2037.45400   341.14724   884.10336   272.90123
  n-local -2692.93138 -2692.93138 -2692.93138     0.00000     0.00000     0.00000
  augment  1407.46774  1407.46774  1407.46774     0.00000     0.00000     0.00000
  Kinetic 10515.26154 10520.33061 10513.47909    -3.96821    -5.08076     2.79320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.01677   -20.99045   -23.65901     8.90801     4.04815    -0.84637
  in kB     -17.06051   -14.91074   -16.80637     6.32788     2.87564    -0.60123
  external pressure =      -16.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      2.51 kB
  Total+kin.     2.260       5.025       0.242       8.939       4.988       1.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.16347668 eV

  energy  without entropy=    -1433.09873889  energy(sigma->0) =    -1433.14189742
 
 d Force = 0.3936238E+00[ 0.252E+00, 0.536E+00]  d Energy = 0.3930658E+00 0.558E-03
 d Force =-0.5946383E+01[-0.805E+01,-0.384E+01]  d Ewald  =-0.5944938E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1454


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.163477  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.764789 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5253: real time    0.6611
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4650.61       4584.38

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.3959: real time   15.7876


--------------------------------------- Iteration   2038(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0633
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7118: real time    3.7122
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8406: real time    3.8649

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3770797E+00  (-0.5031800E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7378732 magnetization 

  free energy =  -0.143354053240E+04  energy without entropy=  -0.143347880201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2038(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0714
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6808: real time    3.6811
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8200: real time    3.8481

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8748477E-02  (-0.9453119E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7328800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.1952  2.0184  2.0184  1.5673  1.5673  1.3655  1.1600  1.1600  1.0744  1.0744
  0.7530  0.7530  0.7984  0.7984  0.6956  0.6956  0.5766  0.5766  0.5929  0.5929
  0.5326  0.5326  0.4053  0.4053  0.2458  0.2458  0.4701  0.4701  0.4450  0.4450
  0.3863  0.3863  0.3400  0.3523  0.3523  0.3869  0.3869  0.4034

  free energy =  -0.143354928087E+04  energy without entropy=  -0.143348771058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2038(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0759
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3798: real time    3.3802
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5217: real time    3.5501

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3942463E-03  (-0.5052751E-03)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7333157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.2006  2.0101  2.0101  1.5893  1.5893  1.3814  1.1633  1.1633  1.1016  1.1016
  0.7652  0.7652  0.8114  0.8114  0.7998  0.7998  0.5890  0.5890  0.5729  0.5729
  0.5467  0.5467  0.2482  0.2482  0.4149  0.4149  0.3750  0.3750  0.3832  0.3832
  0.4614  0.4485  0.4485  0.4168  0.4168  0.3295  0.3609  0.3796  0.3796

  free energy =  -0.143354967512E+04  energy without entropy=  -0.143348806816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2038(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0682
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2088: real time    2.2090
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2721: real time    2.3056

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2183636E-04  (-0.5658961E-04)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7333157 magnetization 

  free energy =  -0.143354969695E+04  energy without entropy=  -0.143348812192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5674: real time    0.5676
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.28980-17207.06722-16980.91309  -174.16641  -443.10221  -145.85996
  Hartree  2460.75053  2574.14219  2686.02283  -175.55413  -429.76782  -119.36476
  E(xc)   -3991.20769 -3991.62111 -3993.82769    -1.31265    -1.60322     0.85622
  Local    2570.82025  2344.19583  2012.52350   364.59328   883.12785   261.15488
  n-local -2692.85489 -2692.85489 -2692.85489     0.00000     0.00000     0.00000
  augment  1407.46111  1407.46111  1407.46111     0.00000     0.00000     0.00000
  Kinetic 10514.80554 10518.18485 10512.92789    -4.05784    -4.84250     2.53836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.14641   -23.19071   -24.29181     9.50225     3.81211    -0.67527
  in kB     -17.86296   -16.47371   -17.25589     6.75000     2.70796    -0.47968
  external pressure =      -17.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      1.57 kB
  Total+kin.     1.215       3.759      -0.263       9.233       4.809       1.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.54969695 eV

  energy  without entropy=    -1433.48812192  energy(sigma->0) =    -1433.52917194
 
 d Force = 0.3866529E+00[ 0.242E+00, 0.531E+00]  d Energy = 0.3862203E+00 0.433E-03
 d Force =-0.6376191E+01[-0.852E+01,-0.423E+01]  d Ewald  =-0.6374994E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.549697  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.151010 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5203: real time    0.5791
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4649.48       4580.58

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.3989: real time   15.7561


--------------------------------------- Iteration   2039(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7477: real time    3.7480
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0670
    MIXING:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.9174

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3607581E+00  (-0.5425467E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7244912 magnetization 

  free energy =  -0.143391043322E+04  energy without entropy=  -0.143385139332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2039(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1164
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6837: real time    3.6852
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0642
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8146: real time    3.9011

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9191064E-02  (-0.9864161E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7212674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.1314  1.9789  1.9789  1.7756  1.4433  1.2557  1.2557  1.0262  1.0262  0.9069
  0.9069  0.7988  0.7988  0.6988  0.6988  0.5450  0.5450  0.6791  0.5460  0.5460
  0.2111  0.4054  0.4054  0.5329  0.3005  0.3005  0.3645  0.3645  0.4048  0.4048
  0.4761  0.4499  0.3556  0.4267  0.3894  0.3894

  free energy =  -0.143391962428E+04  energy without entropy=  -0.143386030737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2039(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1046
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3673: real time    3.3676
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5423: real time    3.5688

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3813472E-03  (-0.5201038E-03)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7216294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0619  2.0619  2.0015  1.7751  1.4501  1.2634  1.2634  1.0576  1.0576  0.9949
  0.9949  0.8544  0.8544  0.5767  0.5767  0.6380  0.6380  0.6823  0.6027  0.6027
  0.4028  0.4028  0.2136  0.4639  0.4639  0.3651  0.3651  0.3086  0.3086  0.4711
  0.4711  0.3975  0.3975  0.4346  0.4113  0.3724  0.3534

  free energy =  -0.143392000563E+04  energy without entropy=  -0.143386104589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2039(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0950
    SETDIJ:  cpu time    0.0254: real time    0.0279
     EDDAV:  cpu time    2.2944: real time    2.2947
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3555: real time    2.4182

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2900362E-04  (-0.6621056E-04)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7216294 magnetization 

  free energy =  -0.143392003463E+04  energy without entropy=  -0.143386081387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.10363-17204.17880-16968.03500  -185.29269  -443.28960  -137.24663
  Hartree  2454.44928  2576.09809  2698.29851  -186.48981  -428.69855  -115.61964
  E(xc)   -3990.84015 -3991.41669 -3993.33678    -1.40347    -1.71269     0.93224
  Local    2584.75189  2339.04815  1986.74100   387.35042   882.02421   249.13560
  n-local -2692.73253 -2692.73253 -2692.73253     0.00000     0.00000     0.00000
  augment  1407.46461  1407.46461  1407.46461     0.00000     0.00000     0.00000
  Kinetic 10514.45470 10515.95349 10512.38111    -4.22917    -4.67093     2.28691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.18730   -25.39517   -24.85055     9.93527     3.65243    -0.51153
  in kB     -18.60237   -18.03966   -17.65279     7.05760     2.59453    -0.36337
  external pressure =      -18.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.67 kB
  Total+kin.     0.222       2.496      -0.719       9.432       4.659       1.813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.92003463 eV

  energy  without entropy=    -1433.86081387  energy(sigma->0) =    -1433.90029438
 
 d Force = 0.3705457E+00[ 0.225E+00, 0.516E+00]  d Energy = 0.3703377E+00 0.208E-03
 d Force =-0.6953656E+01[-0.914E+01,-0.476E+01]  d Ewald  =-0.6952768E+01-0.888E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1233


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.920035  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.521347 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5457: real time    0.6858
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4650.75       4576.92

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5845: real time   16.0286


--------------------------------------- Iteration   2040(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0692
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7324: real time    3.7327
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8642: real time    3.8928

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3393282E+00  (-0.4215231E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7162495 magnetization 

  free energy =  -0.143425933382E+04  energy without entropy=  -0.143420183575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2040(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0717
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6531: real time    3.6535
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7853: real time    3.8208

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7431317E-02  (-0.8210039E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7102192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1583  1.9894  1.9894  1.8667  1.4066  1.4066  1.3482  1.2009  1.2009  0.9460
  0.9460  0.8596  0.8596  0.6664  0.6664  0.6891  0.6891  0.5379  0.5379  0.6421
  0.6421  0.5338  0.5338  0.2320  0.4226  0.4226  0.2846  0.2846  0.3627  0.3627
  0.4159  0.4159  0.4028  0.4028  0.4348  0.4348  0.3487  0.3731  0.3731

  free energy =  -0.143426676514E+04  energy without entropy=  -0.143420932985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2040(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0677
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3829: real time    3.3832
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.5220: real time    3.5466

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2916281E-03  (-0.4584111E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7107307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.0458  2.0458  1.8754  1.8754  1.4439  1.4439  1.1866  1.1866  0.9976  0.9976
  0.7030  0.7030  0.7604  0.7604  0.7452  0.5495  0.5495  0.4446  0.4446  0.6004
  0.6004  0.2210  0.3936  0.3936  0.4575  0.4575  0.4342  0.4342  0.4212  0.3422
  0.3422  0.3521  0.3521  0.3051  0.3373

  free energy =  -0.143426705676E+04  energy without entropy=  -0.143420970606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2040(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1573: real time    2.1576
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2216: real time    2.2525

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.7389186E-05  (-0.5089776E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7107307 magnetization 

  free energy =  -0.143426706415E+04  energy without entropy=  -0.143420978135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5625: real time    0.5627
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.21143-17201.61463-16954.82695  -196.05534  -443.27828  -128.63006
  Hartree  2448.39259  2577.96414  2711.32561  -197.13883  -427.18638  -111.85282
  E(xc)   -3990.49575 -3991.22483 -3992.85671    -1.48524    -1.80942     1.00850
  Local    2597.79066  2334.33911  1959.91935   409.33929   880.34524   237.08139
  n-local -2692.55333 -2692.55333 -2692.55333     0.00000     0.00000     0.00000
  augment  1407.45447  1407.45447  1407.45447     0.00000     0.00000     0.00000
  Kinetic 10514.18085 10513.65310 10511.79713    -4.47645    -4.54308     2.02724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.07342   -27.61345   -25.37191    10.18343     3.52808    -0.36576
  in kB     -19.23183   -19.61544   -18.02314     7.23388     2.50620    -0.25982
  external pressure =      -18.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.20 kB
  Total+kin.    -0.667       1.224      -1.149       9.521       4.509       2.139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26706415 eV

  energy  without entropy=    -1434.20978135  energy(sigma->0) =    -1434.24796988
 
 d Force = 0.3472138E+00[ 0.201E+00, 0.494E+00]  d Energy = 0.3470295E+00 0.184E-03
 d Force =-0.7664911E+01[-0.989E+01,-0.544E+01]  d Ewald  =-0.7664370E+01-0.540E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.267064  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.868377 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5372: real time    0.5935
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4648.36       4571.58

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3601: real time   15.6122


--------------------------------------- Iteration   2041(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7588: real time    3.7592
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8877: real time    3.9163

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3083159E+00  (-0.5022949E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7025683 magnetization 

  free energy =  -0.143457537269E+04  energy without entropy=  -0.143451970245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2041(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0715
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6841: real time    3.6844
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8139: real time    3.8496

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8861866E-02  (-0.9621450E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6978738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.2133  1.9082  1.9082  1.8827  1.4598  1.4598  1.2770  1.2770  1.0023  1.0023
  0.7485  0.7485  0.9071  0.7716  0.7716  0.6145  0.6145  0.6897  0.4233  0.4233
  0.5993  0.4771  0.4771  0.2598  0.2598  0.4504  0.4504  0.3439  0.3439  0.4222
  0.4222  0.3134  0.4131  0.4131  0.3416  0.3911  0.3911

  free energy =  -0.143458423455E+04  energy without entropy=  -0.143452822458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2041(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0677
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4185: real time    3.4188
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5498: real time    3.5833

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3461407E-03  (-0.5514693E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6982666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.2473  1.9060  1.9060  1.8567  1.4931  1.4931  1.2828  1.2828  1.0020  1.0020
  0.9557  0.7690  0.7690  0.7240  0.7240  0.6502  0.6502  0.6838  0.5223  0.5223
  0.5961  0.4193  0.4193  0.2653  0.2653  0.3546  0.3546  0.4483  0.4483  0.4154
  0.4154  0.4528  0.4082  0.4082  0.3061  0.3321  0.3321  0.3736

  free energy =  -0.143458458069E+04  energy without entropy=  -0.143452881344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2041(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0936
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2178: real time    2.2180
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2996: real time    2.3402

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2554524E-04  (-0.5967883E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6982666 magnetization 

  free energy =  -0.143458460624E+04  energy without entropy=  -0.143452875271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.48089-17199.40936-16941.27110  -206.40671  -442.92418  -120.16295
  Hartree  2442.79922  2579.60797  2724.42937  -207.22033  -425.29778  -108.30627
  E(xc)   -3990.18817 -3991.04466 -3992.40897    -1.55526    -1.89601     1.08335
  Local    2609.50241  2330.25020  1932.68616   430.26554   877.99504   225.41180
  n-local -2692.30790 -2692.30790 -2692.30790     0.00000     0.00000     0.00000
  augment  1407.41524  1407.41524  1407.41524     0.00000     0.00000     0.00000
  Kinetic 10513.95635 10511.21743 10511.20566    -4.79004    -4.44228     1.75919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.93524   -29.90254   -25.88302    10.29321     3.43480    -0.21488
  in kB     -19.84402   -21.24152   -18.38622     7.31187     2.43993    -0.15264
  external pressure =      -19.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.07 kB
  Total+kin.    -1.539      -0.104      -1.570       9.535       4.356       2.445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.58460624 eV

  energy  without entropy=    -1434.52875271  energy(sigma->0) =    -1434.56598840
 
 d Force = 0.3179680E+00[ 0.171E+00, 0.465E+00]  d Energy = 0.3175421E+00 0.426E-03
 d Force =-0.8491722E+01[-0.108E+02,-0.623E+01]  d Ewald  =-0.8491550E+01-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.584606  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.185919 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5384: real time    0.5917
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4652.44       4570.73

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5320: real time   15.7957


--------------------------------------- Iteration   2042(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0658
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7399: real time    3.7402
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8713: real time    3.8956

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2745957E+00  (-0.5057363E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6905863 magnetization 

  free energy =  -0.143485917643E+04  energy without entropy=  -0.143480449536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2042(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0665
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6915: real time    3.6917
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8296: real time    3.8534

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8623623E-02  (-0.9412108E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6858611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.2188  1.9954  1.7460  1.4970  1.4970  1.3339  1.3339  1.1003  1.1003  0.9456
  0.8562  0.8562  0.7312  0.7312  0.6812  0.6002  0.6002  0.5981  0.4162  0.4162
  0.2019  0.4483  0.4483  0.4396  0.4396  0.3382  0.3382  0.2781  0.2985  0.2985
  0.4224  0.4224  0.3633  0.3786  0.3786

  free energy =  -0.143486780005E+04  energy without entropy=  -0.143481349357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2042(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0671
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3997: real time    3.4017
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5300: real time    3.5627

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3732388E-03  (-0.5126622E-03)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6880805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  2.2204  2.0070  1.7454  1.5568  1.5568  1.4183  1.1300  1.1300  1.1432  0.9964
  0.9964  0.7435  0.7435  0.7185  0.7185  0.5934  0.5934  0.4527  0.4527  0.5947
  0.1854  0.4797  0.4797  0.4183  0.4183  0.4601  0.4601  0.3403  0.3403  0.2945
  0.2945  0.3043  0.3790  0.3790  0.3651  0.3877

  free energy =  -0.143486817329E+04  energy without entropy=  -0.143481389126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2042(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1444: real time    2.1446
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2078: real time    2.2404

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1421499E-04  (-0.5446177E-04)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6880805 magnetization 

  free energy =  -0.143486818750E+04  energy without entropy=  -0.143481392404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.79585-17197.57256-16927.38157  -216.29988  -442.09185  -111.99080
  Hartree  2437.46701  2581.13927  2738.35048  -216.90320  -422.90631  -104.81205
  E(xc)   -3989.91514 -3990.86596 -3991.98336    -1.61776    -1.97012     1.15784
  Local    2620.05833  2326.68495  1904.31796   450.21889   874.74117   214.08481
  n-local -2691.95376 -2691.95376 -2691.95376     0.00000     0.00000     0.00000
  augment  1407.38168  1407.38168  1407.38168     0.00000     0.00000     0.00000
  Kinetic 10513.87066 10508.72795 10510.63907    -5.12706    -4.35292     1.44401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.51856   -32.08992   -26.26099    10.27099     3.41997    -0.11619
  in kB     -20.25839   -22.79534   -18.65471     7.29608     2.42940    -0.08253
  external pressure =      -20.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.82 kB
  Total+kin.    -2.210      -1.372      -1.891       9.478       4.233       2.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.86818750 eV

  energy  without entropy=    -1434.81392404  energy(sigma->0) =    -1434.85009968
 
 d Force = 0.2843056E+00[ 0.137E+00, 0.431E+00]  d Energy = 0.2835813E+00 0.724E-03
 d Force =-0.9411294E+01[-0.117E+02,-0.712E+01]  d Ewald  =-0.9411490E+01 0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.868188  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.469500 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5360: real time    0.5925
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4648.92       4570.45

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3960: real time   15.6396


--------------------------------------- Iteration   2043(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7034: real time    3.7038
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8337: real time    3.8599

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2363827E+00  (-0.5204378E-02)
 number of electron     895.9999709 magnetization 
 augmentation part      199.6808231 magnetization 

  free energy =  -0.143510455598E+04  energy without entropy=  -0.143505227215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2043(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    3.6902: real time    3.6906
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8299: real time    3.8579

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9392258E-02  (-0.1010710E-01)
 number of electron     895.9999709 magnetization 
 augmentation part      199.6772706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.2518  1.9944  1.7204  1.6028  1.6028  1.5683  1.2146  1.2146  1.2065  1.0238
  1.0238  0.7555  0.7555  0.7107  0.7107  0.7170  0.7170  0.5934  0.5934  0.1983
  0.4131  0.4131  0.3800  0.3800  0.5201  0.5201  0.4641  0.4641  0.3245  0.3245
  0.2930  0.3190  0.3190  0.3784  0.3784  0.3856  0.3856  0.3667

  free energy =  -0.143511394824E+04  energy without entropy=  -0.143506187433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2043(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0840
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.3132: real time    3.3135
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4530: real time    3.4918

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3534656E-03  (-0.5257715E-03)
 number of electron     895.9999709 magnetization 
 augmentation part      199.6786285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.1890  1.9571  1.8811  1.5795  1.5795  1.6216  1.2873  1.2873  1.2071  1.0025
  1.0025  0.7910  0.7910  0.8701  0.7114  0.7114  0.6011  0.6011  0.4206  0.4206
  0.1855  0.6179  0.4763  0.4763  0.5710  0.3960  0.3960  0.2890  0.2890  0.3195
  0.3195  0.4550  0.4550  0.3227  0.3941  0.3941  0.3823  0.3823  0.3684

  free energy =  -0.143511430170E+04  energy without entropy=  -0.143506218678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2043(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2743: real time    2.2746
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3378: real time    2.3710

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3037335E-04  (-0.5693839E-04)
 number of electron     895.9999709 magnetization 
 augmentation part      199.6786285 magnetization 

  free energy =  -0.143511433208E+04  energy without entropy=  -0.143506227296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.05664-17196.08941-16913.20553  -225.68971  -440.65748  -104.24661
  Hartree  2433.05284  2582.69513  2752.38699  -226.06777  -420.09545  -101.51195
  E(xc)   -3989.66315 -3990.68659 -3991.57437    -1.67309    -2.03176     1.23115
  Local    2628.77429  2323.57691  1875.67816   469.04595   870.53097   203.36844
  n-local -2691.56943 -2691.56943 -2691.56943     0.00000     0.00000     0.00000
  augment  1407.39025  1407.39025  1407.39025     0.00000     0.00000     0.00000
  Kinetic 10513.90271 10506.25226 10510.11444    -5.46870    -4.26234     1.07106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.80062   -34.06235   -26.41096    10.14667     3.48393    -0.08792
  in kB     -20.45875   -24.19647   -18.76124     7.20777     2.47484    -0.06245
  external pressure =      -21.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.40 kB
  Total+kin.    -2.659      -2.505      -2.043       9.372       4.143       2.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.11433208 eV

  energy  without entropy=    -1435.06227296  energy(sigma->0) =    -1435.09697904
 
 d Force = 0.2470146E+00[ 0.990E-01, 0.395E+00]  d Energy = 0.2461446E+00 0.870E-03
 d Force =-0.1039775E+02[-0.127E+02,-0.809E+01]  d Ewald  =-0.1039831E+02 0.565E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.114332  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.715645 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5417: real time    0.6057
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36877.78 KBytes
  max/ min on nodes  :       4649.34       4571.72

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4307: real time   15.6883


--------------------------------------- Iteration   2044(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0699
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7238: real time    3.7241
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8533: real time    3.8833

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1975188E+00  (-0.5032203E-02)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6753916 magnetization 

  free energy =  -0.143531182046E+04  energy without entropy=  -0.143526243904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2044(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0724
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7800: real time    3.8167

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9366055E-02  (-0.1004821E-01)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6719714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  2.1982  2.0855  1.6801  1.6801  1.4862  1.4862  1.2087  1.2087  0.8518  0.8518
  0.9009  0.9009  0.6432  0.6432  0.6925  0.6925  0.6147  0.6147  0.4411  0.4411
  0.5638  0.2809  0.2809  0.2515  0.3417  0.3417  0.4562  0.4562  0.2933  0.4165
  0.4165  0.3631  0.3631  0.3628  0.3794  0.3794

  free energy =  -0.143532118652E+04  energy without entropy=  -0.143527206706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2044(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3618: real time    3.3621
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4915: real time    3.5235

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3656706E-03  (-0.5406039E-03)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6717471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  2.1949  2.0858  1.7113  1.5877  1.5877  1.5578  1.1976  1.1976  0.9436  0.9436
  0.8205  0.8205  0.7039  0.7039  0.6161  0.6161  0.6778  0.6778  0.4386  0.4386
  0.5138  0.4963  0.4963  0.2256  0.2793  0.2793  0.4112  0.4112  0.3264  0.3264
  0.3013  0.3811  0.3811  0.4106  0.4106  0.3615  0.3615

  free energy =  -0.143532155219E+04  energy without entropy=  -0.143527218101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2044(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0688
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2848: real time    2.2850
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3494: real time    2.3822

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1693206E-04  (-0.6153244E-04)
 number of electron     895.9999637 magnetization 
 augmentation part      199.6717471 magnetization 

  free energy =  -0.143532156912E+04  energy without entropy=  -0.143527214094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2069: real time    0.2070
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17359.17796-17194.92224-16898.82775  -234.53006  -438.51571   -97.04762
  Hartree  2429.30212  2584.10431  2766.65915  -234.63532  -416.70430   -98.53787
  E(xc)   -3989.44412 -3990.51225 -3991.19266    -1.71978    -2.08393     1.30158
  Local    2635.80937  2321.02741  1846.66661   486.63063   865.07116   193.51835
  n-local -2691.10989 -2691.10989 -2691.10989     0.00000     0.00000     0.00000
  augment  1407.41401  1407.41401  1407.41401     0.00000     0.00000     0.00000
  Kinetic 10514.02415 10503.79957 10509.59329    -5.77800    -4.14424     0.63742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.81379   -35.83056   -26.42871     9.96746     3.62298    -0.12814
  in kB     -20.46811   -25.45253   -18.77385     7.08047     2.57361    -0.09103
  external pressure =      -21.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.84 kB
  Total+kin.    -2.908      -3.514      -2.091       9.248       4.086       2.944


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.32156912 eV

  energy  without entropy=    -1435.27214094  energy(sigma->0) =    -1435.30509306
 
 d Force = 0.2075835E+00[ 0.602E-01, 0.355E+00]  d Energy = 0.2072370E+00 0.346E-03
 d Force =-0.1142338E+02[-0.137E+02,-0.910E+01]  d Ewald  =-0.1142426E+02 0.881E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.321569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.922882 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5405: real time    0.5948
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36879.47 KBytes
  max/ min on nodes  :       4652.58       4570.88

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4420: real time   15.7038


--------------------------------------- Iteration   2045(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0656
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7445: real time    3.7448
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    3.9005

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1587974E+00  (-0.4285491E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6687795 magnetization 

  free energy =  -0.143548034962E+04  energy without entropy=  -0.143543359238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2045(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0703
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6607: real time    3.6610
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7929: real time    3.8271

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8855877E-02  (-0.9480517E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6655126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.2195  2.0352  1.9131  1.6515  1.6515  1.4244  1.2324  1.2324  1.0276  1.0276
  0.9234  0.7833  0.7833  0.8082  0.6863  0.6863  0.5714  0.5714  0.6254  0.6254
  0.5516  0.5516  0.4193  0.4193  0.3228  0.3228  0.2756  0.2756  0.4277  0.4277
  0.3135  0.3135  0.3746  0.3746  0.4106  0.4106  0.3342  0.3488  0.3800

  free energy =  -0.143548920550E+04  energy without entropy=  -0.143544230243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2045(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0667
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.2471: real time    3.2475
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.3781: real time    3.4099

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.3348179E-03  (-0.4730180E-03)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6653935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1962  1.8708  1.8708  1.8510  1.5378  1.3409  1.2385  1.2385  1.0351  1.0351
  0.8200  0.7067  0.7067  0.5767  0.5767  0.6578  0.6578  0.5445  0.5445  0.4251
  0.4251  0.4302  0.4302  0.4633  0.4633  0.2983  0.2983  0.3012  0.3012  0.3447
  0.3447  0.3387  0.3387  0.3729  0.3688

  free energy =  -0.143548954032E+04  energy without entropy=  -0.143544280958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2045(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0704
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2417: real time    2.2419
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3060: real time    2.3425

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3558787E-04  (-0.6478879E-04)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6653935 magnetization 

  free energy =  -0.143548957591E+04  energy without entropy=  -0.143544269936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5529: real time    0.5562
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.09012-17194.01304-16884.36494  -242.77246  -435.58144   -90.49064
  Hartree  2426.14583  2585.50884  2781.29433  -242.74042  -412.88376   -95.92201
  E(xc)   -3989.26454 -3990.34829 -3990.84937    -1.75699    -2.12995     1.36308
  Local    2641.13918  2318.74457  1817.16542   503.08661   858.42366   184.64073
  n-local -2690.59993 -2690.59993 -2690.59993     0.00000     0.00000     0.00000
  augment  1407.42773  1407.42773  1407.42773     0.00000     0.00000     0.00000
  Kinetic 10514.19529 10501.36692 10509.08701    -6.05309    -3.99044     0.18430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.67804   -37.54468   -26.47125     9.76365     3.83806    -0.22454
  in kB     -20.37168   -26.67017   -18.80407     6.93569     2.72640    -0.15950
  external pressure =      -21.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.23 kB
  Total+kin.    -3.037      -4.510      -2.145       9.124       4.065       2.965


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.48957591 eV

  energy  without entropy=    -1435.44269936  energy(sigma->0) =    -1435.47395039
 
 d Force = 0.1683058E+00[ 0.215E-01, 0.315E+00]  d Energy = 0.1680068E+00 0.299E-03
 d Force =-0.1245846E+02[-0.148E+02,-0.101E+02]  d Ewald  =-0.1245967E+02 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.489576  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.090888 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5406: real time    0.5945
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4651.45       4566.80

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3479: real time   15.6442


--------------------------------------- Iteration   2046(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1015
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7015: real time    3.7019
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8927

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1210238E+00  (-0.4449514E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6618286 magnetization 

  free energy =  -0.143561056414E+04  energy without entropy=  -0.143556540316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2046(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6783: real time    3.6786
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8161: real time    3.8445

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8391827E-02  (-0.9065739E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6574950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.2404  1.8980  1.8980  1.7521  1.5344  1.5344  1.2233  1.2233  1.2460  1.2460
  0.8491  0.7109  0.7109  0.5931  0.5931  0.6692  0.6692  0.6351  0.6351  0.4976
  0.4976  0.4581  0.4581  0.4016  0.4016  0.3229  0.3229  0.2997  0.2997  0.4863
  0.3436  0.3436  0.3353  0.3353  0.3879  0.3795  0.3795

  free energy =  -0.143561895597E+04  energy without entropy=  -0.143557375908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2046(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0763
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3723: real time    3.3726
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5006: real time    3.5417

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3455716E-03  (-0.5039979E-03)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6586370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.1901  1.9118  1.9118  1.7025  1.7025  1.5733  1.2422  1.2422  1.2361  1.2361
  0.8484  0.7366  0.7366  0.5974  0.5974  0.6667  0.6667  0.6371  0.6131  0.5571
  0.5571  0.4022  0.4022  0.4899  0.4899  0.2930  0.2930  0.3203  0.3203  0.4234
  0.4234  0.3681  0.3681  0.3355  0.3355  0.3927  0.3927  0.3662

  free energy =  -0.143561930154E+04  energy without entropy=  -0.143557432775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2046(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2173: real time    2.2175
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2799: real time    2.3110

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1647796E-04  (-0.5869272E-04)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6586370 magnetization 

  free energy =  -0.143561931802E+04  energy without entropy=  -0.143557422864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0583
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5565: real time    0.5569
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.74082-17193.28586-16869.96530  -250.36574  -431.79095   -84.65053
  Hartree  2423.21744  2587.20467  2796.14847  -250.13716  -407.86238   -93.80897
  E(xc)   -3989.12953 -3990.19821 -3990.54759    -1.79878    -2.16490     1.42255
  Local    2645.03045  2316.35751  1787.46350   518.03671   849.68079   177.03011
  n-local -2690.01605 -2690.01605 -2690.01605     0.00000     0.00000     0.00000
  augment  1407.40124  1407.40124  1407.40124     0.00000     0.00000     0.00000
  Kinetic 10514.46763 10499.01895 10508.60579    -6.21362    -3.80989    -0.28575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.40112   -39.14922   -26.54141     9.52141     4.05267    -0.29259
  in kB     -20.17497   -27.80997   -18.85391     6.76361     2.87885    -0.20784
  external pressure =      -22.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.57 kB
  Total+kin.    -3.052      -5.457      -2.204       8.988       4.030       2.979


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61931802 eV

  energy  without entropy=    -1435.57422864  energy(sigma->0) =    -1435.60428823
 
 d Force = 0.1300407E+00[-0.161E-01, 0.276E+00]  d Energy = 0.1297421E+00 0.299E-03
 d Force =-0.1347437E+02[-0.158E+02,-0.111E+02]  d Ewald  =-0.1347584E+02 0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.619318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.220631 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5250: real time    0.5807
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4651.73       4567.08

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3603: real time   15.6635


--------------------------------------- Iteration   2047(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0647
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7061: real time    3.7065
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8343: real time    3.8614

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8481241E-01  (-0.4663096E-02)
 number of electron     896.0000259 magnetization 
 augmentation part      199.6527105 magnetization 

  free energy =  -0.143570411395E+04  energy without entropy=  -0.143565952947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2047(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0723
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6693: real time    3.6696
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7991: real time    3.8359

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8485055E-02  (-0.9270975E-02)
 number of electron     896.0000259 magnetization 
 augmentation part      199.6518224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.1793  1.9080  1.9080  1.6370  1.6370  1.5434  1.1749  1.1749  0.9605  0.8799
  0.8799  0.6882  0.6882  0.7466  0.7466  0.5670  0.5670  0.5245  0.5245  0.3651
  0.3651  0.5275  0.4185  0.4185  0.2920  0.2920  0.3218  0.3218  0.2875  0.4342
  0.4342  0.3709  0.3709  0.4027  0.3555

  free energy =  -0.143571259900E+04  energy without entropy=  -0.143566795100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2047(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3539: real time    3.3541
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4839: real time    3.5169

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3532462E-03  (-0.4931385E-03)
 number of electron     896.0000259 magnetization 
 augmentation part      199.6516736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  2.1666  1.9297  1.9297  1.6387  1.6387  1.5742  1.1920  1.1920  0.9712  0.8591
  0.8591  0.7945  0.7945  0.6882  0.6882  0.5537  0.5537  0.6540  0.4971  0.4971
  0.3698  0.3698  0.2745  0.2745  0.4297  0.4297  0.3538  0.3538  0.2873  0.4691
  0.4691  0.3630  0.3630  0.3608  0.3608  0.3881

  free energy =  -0.143571295225E+04  energy without entropy=  -0.143566867929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2047(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0689
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2506: real time    2.2508
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3141: real time    2.3475

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1525236E-04  (-0.6273350E-04)
 number of electron     896.0000259 magnetization 
 augmentation part      199.6516736 magnetization 

  free energy =  -0.143571296750E+04  energy without entropy=  -0.143566855644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17364.09360-17192.65075-16855.80300  -257.25517  -427.10370   -79.57775
  Hartree  2421.32411  2588.93036  2810.73704  -256.83799  -402.40721   -92.22254
  E(xc)   -3989.02421 -3990.06066 -3990.28356    -1.83814    -2.18718     1.47166
  Local    2646.71467  2314.05368  1758.26674   531.51557   839.65487   170.67628
  n-local -2689.42075 -2689.42075 -2689.42075     0.00000     0.00000     0.00000
  augment  1407.36909  1407.36909  1407.36909     0.00000     0.00000     0.00000
  Kinetic 10514.72742 10496.82279 10508.13941    -6.28793    -3.61008    -0.74646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.03475   -40.58773   -26.62651     9.29634     4.34671    -0.39881
  in kB     -19.91471   -28.83183   -18.91436     6.60373     3.08772    -0.28330
  external pressure =      -22.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.85 kB
  Total+kin.    -2.985      -6.317      -2.260       8.876       4.044       2.939


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.71296750 eV

  energy  without entropy=    -1435.66855644  energy(sigma->0) =    -1435.69816381
 
 d Force = 0.9394652E-01[-0.511E-01, 0.239E+00]  d Energy = 0.9364948E-01 0.297E-03
 d Force =-0.1444321E+02[-0.168E+02,-0.121E+02]  d Ewald  =-0.1444485E+02 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1354


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.712967  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.314280 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5315: real time    0.6347
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4649.48       4564.41

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3805: real time   15.7573


--------------------------------------- Iteration   2048(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8416: real time    3.8671

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5070452E-01  (-0.5568655E-02)
 number of electron     896.0000385 magnetization 
 augmentation part      199.6480827 magnetization 

  free energy =  -0.143576365677E+04  energy without entropy=  -0.143571906298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2048(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0675
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6305: real time    3.6307
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.7933

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9768187E-02  (-0.1038850E-01)
 number of electron     896.0000385 magnetization 
 augmentation part      199.6467777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.1560  1.9718  1.9718  1.6283  1.6120  1.6120  1.2040  1.2040  0.9439  0.9439
  1.0012  0.8761  0.8761  0.7210  0.5942  0.5942  0.6416  0.6416  0.3652  0.3652
  0.4523  0.4523  0.2820  0.2820  0.5078  0.4681  0.4681  0.4204  0.4204  0.4411
  0.4411  0.2854  0.3487  0.3487  0.3253  0.3621  0.3621  0.3835

  free energy =  -0.143577342495E+04  energy without entropy=  -0.143572898883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2048(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0700
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4197: real time    3.4200
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5509: real time    3.5851

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3907283E-03  (-0.5393868E-03)
 number of electron     896.0000385 magnetization 
 augmentation part      199.6467878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.1559  1.9964  1.9964  1.6927  1.5916  1.5916  1.2117  1.2117  1.0153  1.0153
  0.9660  0.8865  0.8865  0.5523  0.5523  0.6251  0.6251  0.6850  0.6850  0.6976
  0.4169  0.4169  0.3218  0.3218  0.2769  0.2769  0.4848  0.4848  0.4106  0.4106
  0.4554  0.4554  0.2890  0.3452  0.3452  0.3334  0.3789  0.3724  0.3724

  free energy =  -0.143577381568E+04  energy without entropy=  -0.143572928239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2048(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0689
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2655: real time    2.2657
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3384: real time    2.3622

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3703490E-04  (-0.5527872E-04)
 number of electron     896.0000385 magnetization 
 augmentation part      199.6467878 magnetization 

  free energy =  -0.143577385272E+04  energy without entropy=  -0.143572941562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.1951: real time    0.1951
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.12515-17192.00873-16842.07380  -263.38326  -421.50615   -75.30010
  Hartree  2420.20365  2591.07155  2825.07631  -262.88072  -396.19676   -91.20668
  E(xc)   -3988.93868 -3989.92565 -3990.04880    -1.87950    -2.19182     1.51871
  Local    2646.49172  2311.40609  1729.78754   543.49788   827.97660   165.67343
  n-local -2688.80930 -2688.80930 -2688.80930     0.00000     0.00000     0.00000
  augment  1407.35285  1407.35285  1407.35285     0.00000     0.00000     0.00000
  Kinetic 10514.97361 10494.81645 10507.74626    -6.26953    -3.41512    -1.19743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.48278   -41.72823   -26.60041     9.08487     4.66675    -0.51206
  in kB     -19.52261   -29.64199   -18.89582     6.45351     3.31506    -0.36375
  external pressure =      -22.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.00 kB
  Total+kin.    -2.767      -6.998      -2.220       8.779       4.075       2.870


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77385272 eV

  energy  without entropy=    -1435.72941562  energy(sigma->0) =    -1435.75904035
 
 d Force = 0.6142017E-01[-0.822E-01, 0.205E+00]  d Energy = 0.6088522E-01 0.535E-03
 d Force =-0.1533756E+02[-0.177E+02,-0.130E+02]  d Ewald  =-0.1533937E+02 0.180E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.773853  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.375165 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5250: real time    0.5804
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4647.94       4566.52

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4352: real time   15.6868


--------------------------------------- Iteration   2049(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7781: real time    3.7784
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9058: real time    3.9348

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2303079E-01  (-0.5402004E-02)
 number of electron     896.0000344 magnetization 
 augmentation part      199.6458094 magnetization 

  free energy =  -0.143579684647E+04  energy without entropy=  -0.143575170439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2049(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0700
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6488: real time    3.6492
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8121

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9407145E-02  (-0.1002793E-01)
 number of electron     896.0000344 magnetization 
 augmentation part      199.6409931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.0698  1.9121  1.9121  1.8748  1.3476  1.3476  1.1190  1.1190  1.0426  1.0426
  0.9116  0.9116  0.5834  0.5834  0.6692  0.6692  0.6251  0.6251  0.5409  0.5409
  0.4503  0.4503  0.4225  0.4225  0.3176  0.3176  0.2776  0.2776  0.3581  0.3581
  0.3882  0.3882  0.3435  0.3601  0.3601  0.4180

  free energy =  -0.143580625361E+04  energy without entropy=  -0.143576112147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2049(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3720: real time    3.3723
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5086: real time    3.5349

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3984940E-03  (-0.5084986E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.6431872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  2.0695  1.9496  1.9496  1.8518  1.3455  1.3455  1.1733  1.1733  1.1091  1.1091
  0.9214  0.9214  0.7187  0.7187  0.6105  0.6105  0.6435  0.6435  0.5175  0.5175
  0.4512  0.4512  0.3090  0.3090  0.2837  0.2837  0.4140  0.4140  0.3827  0.3827
  0.4022  0.4022  0.4205  0.4205  0.3225  0.3556  0.3556

  free energy =  -0.143580665211E+04  energy without entropy=  -0.143576140536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2049(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0651
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1737: real time    2.1740
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2464: real time    2.2674

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2673244E-04  (-0.5437000E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.6431872 magnetization 

  free energy =  -0.143580667884E+04  energy without entropy=  -0.143576128732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5508: real time    0.5510
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17360.82485-17191.25889-16828.99093  -268.69158  -415.01288   -71.82159
  Hartree  2420.11459  2593.50895  2838.78102  -268.18130  -389.31927   -90.42653
  E(xc)   -3988.87672 -3989.80088 -3989.84954    -1.92350    -2.17843     1.56036
  Local    2644.03339  2308.36075  1702.58131   553.85434   814.71498   161.69272
  n-local -2688.20691 -2688.20691 -2688.20691     0.00000     0.00000     0.00000
  augment  1407.32941  1407.32941  1407.32941     0.00000     0.00000     0.00000
  Kinetic 10515.18159 10493.03164 10507.41143    -6.16633    -3.24279    -1.59091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.88098   -42.66740   -26.57567     8.89162     4.96161    -0.58595
  in kB     -19.09513   -30.30914   -18.87825     6.31624     3.52452    -0.41623
  external pressure =      -22.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.08 kB
  Total+kin.    -2.492      -7.571      -2.165       8.698       4.091       2.806


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.80667884 eV

  energy  without entropy=    -1435.76128732  energy(sigma->0) =    -1435.79154833
 
 d Force = 0.3328602E-01[-0.109E+00, 0.176E+00]  d Energy = 0.3282612E-01 0.460E-03
 d Force =-0.1613134E+02[-0.184E+02,-0.138E+02]  d Ewald  =-0.1613323E+02 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1579


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.806679  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.407991 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5262: real time    0.6929
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4645.41       4565.11

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3731: real time   15.7789


--------------------------------------- Iteration   2050(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7316: real time    3.7319
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8591: real time    3.8875

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6430300E-04  (-0.4975617E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6400471 magnetization 

  free energy =  -0.143580658780E+04  energy without entropy=  -0.143576040950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2050(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0702
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6748: real time    3.6751
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8046: real time    3.8401

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9255179E-02  (-0.9843683E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6370603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.0838  1.9699  1.8884  1.8884  1.4038  1.4038  1.4236  1.1211  1.1211  1.0214
  0.9575  0.9575  0.7962  0.7962  0.5999  0.5999  0.6800  0.6800  0.6279  0.6279
  0.3071  0.3071  0.4454  0.4454  0.2682  0.2682  0.4219  0.4219  0.4118  0.4118
  0.4758  0.3216  0.3646  0.3646  0.4111  0.4111  0.4034  0.4034  0.3844

  free energy =  -0.143581584298E+04  energy without entropy=  -0.143576978373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2050(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0653
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3817: real time    3.3820
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5171: real time    3.5405

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3860937E-03  (-0.4961163E-03)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6379020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.0693  1.8570  1.8452  1.8452  1.4917  1.3960  1.0854  1.0854  0.9164  0.9164
  0.9164  0.9164  0.6955  0.6955  0.5469  0.5469  0.6025  0.6025  0.4798  0.4798
  0.3424  0.3424  0.3108  0.3108  0.5164  0.4699  0.4699  0.4778  0.3972  0.3972
  0.3047  0.3047  0.3829  0.3829  0.3347

  free energy =  -0.143581622907E+04  energy without entropy=  -0.143577017392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2050(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1771: real time    2.1773
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2494: real time    2.2724

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4013505E-04  (-0.5353252E-04)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6379020 magnetization 

  free energy =  -0.143581626921E+04  energy without entropy=  -0.143577014682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.19181-17190.30003-16816.77925  -273.12271  -407.66742   -69.12659
  Hartree  2420.83264  2596.40254  2851.94179  -272.75760  -381.67930   -90.24689
  E(xc)   -3988.83269 -3989.68253 -3989.68437    -1.97092    -2.14505     1.59684
  Local    2639.54445  2304.66437  1676.77950   562.59149   799.79358   159.07257
  n-local -2687.64441 -2687.64441 -2687.64441     0.00000     0.00000     0.00000
  augment  1407.30742  1407.30742  1407.30742     0.00000     0.00000     0.00000
  Kinetic 10515.32959 10491.48039 10507.16472    -6.01146    -3.09048    -1.91586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.28629   -43.40373   -26.54606     8.72880     5.21133    -0.61992
  in kB     -18.67268   -30.83219   -18.85721     6.20057     3.70191    -0.44037
  external pressure =      -22.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.11 kB
  Total+kin.    -2.199      -8.036      -2.091       8.637       4.085       2.752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.81626921 eV

  energy  without entropy=    -1435.77014682  energy(sigma->0) =    -1435.80089508
 
 d Force = 0.9975139E-02[-0.131E+00, 0.151E+00]  d Energy = 0.9590372E-02 0.385E-03
 d Force =-0.1680133E+02[-0.191E+02,-0.145E+02]  d Ewald  =-0.1680327E+02 0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.816269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.417582 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5360: real time    0.5912
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4642.45       4565.95

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3835: real time   15.6349


--------------------------------------- Iteration   2051(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0658
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7230: real time    3.7233
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.8783

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1786351E-01  (-0.5058885E-02)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6357525 magnetization 

  free energy =  -0.143579836556E+04  energy without entropy=  -0.143575214498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2051(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0695
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6572: real time    3.6575
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7874: real time    3.8212

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9288835E-02  (-0.9910051E-02)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6364107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.1661  2.0076  1.8663  1.8663  1.6311  1.3622  1.1901  0.9707  0.9707  0.9787
  0.8553  0.8553  0.8697  0.8697  0.6447  0.6447  0.6035  0.6035  0.5505  0.5505
  0.4973  0.4973  0.3503  0.3503  0.3024  0.3024  0.3834  0.3834  0.4580  0.4580
  0.4667  0.3164  0.3164  0.4243  0.3833  0.3432  0.3397

  free energy =  -0.143580765440E+04  energy without entropy=  -0.143576155762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2051(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3181: real time    3.3184
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4470: real time    3.4781

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3755217E-03  (-0.4872749E-03)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6354946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1588  2.0180  1.8515  1.8515  1.6230  1.4570  1.1538  1.0562  1.0562  0.9365
  0.9365  0.8412  0.8412  0.7254  0.7254  0.8071  0.6712  0.6712  0.5415  0.5415
  0.4839  0.4839  0.3467  0.3467  0.2945  0.2945  0.4955  0.4604  0.4604  0.2904
  0.3910  0.3910  0.4003  0.4003  0.4182  0.3733  0.3469  0.3421

  free energy =  -0.143580802992E+04  energy without entropy=  -0.143576175678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2051(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0676
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1318: real time    2.1321
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1952: real time    2.2266

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3081006E-04  (-0.5256951E-04)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6354946 magnetization 

  free energy =  -0.143580806073E+04  energy without entropy=  -0.143576184449E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5571: real time    0.5575
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.23836-17189.03577-16805.66960  -276.62175  -399.54326   -67.18334
  Hartree  2422.49718  2599.65916  2864.14296  -276.50976  -373.43889   -90.43994
  E(xc)   -3988.79840 -3989.55936 -3989.54485    -2.02097    -2.08788     1.63020
  Local    2632.95696  2300.37351  1653.08648   569.59371   783.46741   157.56605
  n-local -2687.16157 -2687.16157 -2687.16157     0.00000     0.00000     0.00000
  augment  1407.29923  1407.29923  1407.29923     0.00000     0.00000     0.00000
  Kinetic 10515.44396 10490.16347 10507.01994    -5.83265    -2.96925    -2.16684
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.63248   -43.89280   -26.45888     8.60859     5.42813    -0.59387
  in kB     -18.20824   -31.17961   -18.79528     6.11518     3.85591    -0.42186
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.05 kB
  Total+kin.    -1.838      -8.362      -1.962       8.602       4.071       2.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.80806073 eV

  energy  without entropy=    -1435.76184449  energy(sigma->0) =    -1435.79265532
 
 d Force =-0.7958590E-02[-0.147E+00, 0.132E+00]  d Energy =-0.8208479E-02 0.250E-03
 d Force =-0.1732553E+02[-0.196E+02,-0.150E+02]  d Ewald  =-0.1732746E+02 0.193E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.808061  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.409373 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5335: real time    0.5900
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4641.33       4570.31

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2268: real time   15.4792


--------------------------------------- Iteration   2052(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0667
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6962: real time    3.6965
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8240: real time    3.8534

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2903176E-01  (-0.4175233E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6351627 magnetization 

  free energy =  -0.143577899816E+04  energy without entropy=  -0.143573393629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2052(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1333
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6472: real time    3.6476
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8750

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8229834E-02  (-0.8826926E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6321754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1495  1.8800  1.8800  1.8714  1.8714  1.2033  1.1687  1.1687  1.0442  1.0442
  0.8657  0.8657  0.7773  0.7773  0.6438  0.6438  0.6237  0.6237  0.5303  0.5303
  0.4580  0.4580  0.3525  0.3525  0.2449  0.2449  0.3804  0.3804  0.3122  0.3122
  0.4305  0.4305  0.3883  0.4284  0.4284

  free energy =  -0.143578722800E+04  energy without entropy=  -0.143574225015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2052(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0670
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3970: real time    3.3973
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5348: real time    3.5580

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3259350E-03  (-0.4376060E-03)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6322535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1549  1.8969  1.8969  1.8658  1.8658  1.2098  1.2098  1.1502  1.1502  1.1346
  0.8604  0.8604  0.7766  0.7766  0.6521  0.6521  0.6135  0.6135  0.4204  0.4204
  0.5212  0.5212  0.3691  0.3691  0.2570  0.2570  0.3816  0.3816  0.2985  0.3187
  0.3593  0.4139  0.4139  0.4628  0.4628  0.4881

  free energy =  -0.143578755393E+04  energy without entropy=  -0.143574245365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2052(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0695
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1379: real time    2.1381
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2025: real time    2.2361

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2694689E-04  (-0.4342352E-04)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6322535 magnetization 

  free energy =  -0.143578758088E+04  energy without entropy=  -0.143574247903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5625: real time    0.5631
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.98821-17187.37967-16795.88859  -279.14053  -390.74297   -65.95089
  Hartree  2425.07837  2603.51584  2875.46173  -279.69404  -364.51004   -91.26836
  E(xc)   -3988.78685 -3989.44964 -3989.44406    -2.07500    -2.01077     1.65552
  Local    2624.22890  2295.04945  1631.58498   575.06786   765.67680   157.35857
  n-local -2686.72847 -2686.72847 -2686.72847     0.00000     0.00000     0.00000
  augment  1407.26579  1407.26579  1407.26579     0.00000     0.00000     0.00000
  Kinetic 10515.49078 10489.03933 10506.91138    -5.66238    -2.85884    -2.31880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.07116   -44.31886   -26.46871     8.49592     5.55418    -0.52397
  in kB     -17.80950   -31.48227   -18.80227     6.03515     3.94546    -0.37221
  external pressure =      -22.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.03 kB
  Total+kin.    -1.516      -8.680      -1.888       8.563       4.015       2.713


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.78758088 eV

  energy  without entropy=    -1435.74247903  energy(sigma->0) =    -1435.77254693
 
 d Force =-0.2013684E-01[-0.158E+00, 0.118E+00]  d Energy =-0.2047985E-01 0.343E-03
 d Force =-0.1768607E+02[-0.200E+02,-0.154E+02]  d Ewald  =-0.1768795E+02 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.787581  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.388893 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5446: real time    0.6050
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4640.48       4570.59

    ORTHCH:  cpu time    0.2628: real time    0.2628
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3231: real time   15.6448


--------------------------------------- Iteration   2053(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0687
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7470: real time    3.7473
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8764: real time    3.9052

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3679548E-01  (-0.4155659E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6289294 magnetization 

  free energy =  -0.143575075845E+04  energy without entropy=  -0.143570832769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2053(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0718
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6670: real time    3.6673
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8068: real time    3.8340

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8602348E-02  (-0.9241966E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6306452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.0798  2.0798  1.9064  1.9064  1.6735  1.4541  1.4541  1.2017  1.2017  1.0536
  0.8632  0.8632  0.7311  0.7311  0.6466  0.6466  0.7340  0.7340  0.5888  0.5888
  0.4807  0.4807  0.3630  0.3630  0.2463  0.2463  0.5566  0.3632  0.3632  0.5328
  0.3257  0.3257  0.3904  0.3904  0.4505  0.4505  0.4037  0.4037

  free energy =  -0.143575936080E+04  energy without entropy=  -0.143571676491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2053(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0696
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.2965: real time    3.2968
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4285: real time    3.4622

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3293816E-03  (-0.4527514E-03)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6291760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.0989  2.0989  1.8645  1.8645  1.6836  1.4680  1.4680  1.1606  1.1606  1.1286
  0.9926  0.9926  0.7960  0.7960  0.6378  0.6378  0.7038  0.7038  0.5946  0.5946
  0.4718  0.4718  0.2520  0.2520  0.3826  0.3826  0.3442  0.3442  0.2726  0.5511
  0.5511  0.4547  0.4547  0.3328  0.3978  0.3978  0.3995  0.4625  0.4625

  free energy =  -0.143575969018E+04  energy without entropy=  -0.143571712758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2053(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2372: real time    2.2374
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3008: real time    2.3323

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2653639E-04  (-0.4904794E-04)
 number of electron     896.0000306 magnetization 
 augmentation part      199.6291760 magnetization 

  free energy =  -0.143575971672E+04  energy without entropy=  -0.143571720732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.47960-17185.25430-16787.65164  -280.64114  -381.39468   -65.38300
  Hartree  2428.61076  2607.73370  2885.20969  -281.88980  -355.00534   -92.41397
  E(xc)   -3988.78817 -3989.33895 -3989.36566    -2.13051    -1.90812     1.67920
  Local    2613.31897  2288.84197  1613.20366   578.57981   746.66336   158.10477
  n-local -2686.38281 -2686.38281 -2686.38281     0.00000     0.00000     0.00000
  augment  1407.22462  1407.22462  1407.22462     0.00000     0.00000     0.00000
  Kinetic 10515.53830 10488.14854 10506.84130    -5.51353    -2.76484    -2.38695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.58941   -44.65870   -26.55231     8.40482     5.59037    -0.39994
  in kB     -17.46729   -31.72367   -18.86165     5.97043     3.97116    -0.28410
  external pressure =      -22.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.02 kB
  Total+kin.    -1.222      -8.972      -1.854       8.529       3.922       2.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.75971672 eV

  energy  without entropy=    -1435.71720732  energy(sigma->0) =    -1435.74554692
 
 d Force =-0.2734358E-01[-0.165E+00, 0.110E+00]  d Energy =-0.2786416E-01 0.521E-03
 d Force =-0.1786919E+02[-0.201E+02,-0.156E+02]  d Ewald  =-0.1787102E+02 0.184E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.759717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.361029 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5347: real time    0.5892
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4644.84       4571.72

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3746: real time   15.6221


--------------------------------------- Iteration   2054(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0671
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7189: real time    3.7192
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8490: real time    3.8759

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4137804E-01  (-0.5429829E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6280423 magnetization 

  free energy =  -0.143571831214E+04  energy without entropy=  -0.143567973616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2054(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6734: real time    3.6737
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8034: real time    3.8366

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1079069E-01  (-0.1138733E-01)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6269344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1673  1.8556  1.8556  1.7686  1.7686  1.3611  1.3611  1.3178  1.3178  0.9907
  0.9907  0.6433  0.6433  0.7294  0.7294  0.6285  0.6285  0.6713  0.3808  0.3808
  0.4805  0.4805  0.3532  0.3532  0.2688  0.2688  0.5719  0.5263  0.5263  0.2939
  0.4255  0.4255  0.4269  0.3965  0.3678  0.3755

  free energy =  -0.143572910283E+04  energy without entropy=  -0.143569076390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2054(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0703
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3776: real time    3.3779
       DOS:  cpu time    0.0020: real time    0.2412
    CHARGE:  cpu time    0.0584: real time    0.0627
    MIXING:  cpu time    0.0072: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    3.5156: real time    3.8507

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4126637E-03  (-0.5760108E-03)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6273139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.1633  1.8421  1.8421  1.7713  1.7713  1.6019  1.6019  1.1758  1.1758  1.0188
  1.0188  0.7954  0.7954  0.6505  0.6505  0.6119  0.6119  0.6731  0.6731  0.4759
  0.4759  0.3640  0.3640  0.5235  0.5235  0.3634  0.3634  0.2663  0.2663  0.4552
  0.4552  0.3015  0.3015  0.4198  0.3931  0.3550  0.3550

  free energy =  -0.143572951550E+04  energy without entropy=  -0.143569116073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2054(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    1.1760
    SETDIJ:  cpu time    0.0254: real time    0.0873
     EDDAV:  cpu time    2.2596: real time    2.2901
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3209: real time    3.5011

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3542913E-04  (-0.5898028E-04)
 number of electron     896.0000310 magnetization 
 augmentation part      199.6273139 magnetization 

  free energy =  -0.143572955093E+04  energy without entropy=  -0.143569117571E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1963: real time    0.1964
    FORCOR:  cpu time    0.0633: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.76663-17182.59442-16781.16318  -281.09436  -371.65251   -65.43209
  Hartree  2433.34672  2612.49644  2893.69689  -283.25040  -345.13619   -93.93113
  E(xc)   -3988.79028 -3989.21762 -3989.29863    -2.18702    -1.78462     1.70036
  Local    2600.12043  2281.60841  1597.91324   580.24018   726.73248   159.80899
  n-local -2686.15107 -2686.15107 -2686.15107     0.00000     0.00000     0.00000
  augment  1407.19427  1407.19427  1407.19427     0.00000     0.00000     0.00000
  Kinetic 10515.57982 10487.46551 10506.75480    -5.40526    -2.67493    -2.36937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.09823   -44.82997   -26.68517     8.30314     5.48422    -0.22323
  in kB     -17.11837   -31.84534   -18.95603     5.89821     3.89576    -0.15857
  external pressure =      -22.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.97 kB
  Total+kin.    -0.892      -9.181      -1.845       8.475       3.760       2.776


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.72955093 eV

  energy  without entropy=    -1435.69117571  energy(sigma->0) =    -1435.71675919
 
 d Force =-0.2985276E-01[-0.166E+00, 0.107E+00]  d Energy =-0.3016579E-01 0.313E-03
 d Force =-0.1785970E+02[-0.201E+02,-0.156E+02]  d Ewald  =-0.1786144E+02 0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0115

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.729551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.330864 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5379: real time    0.6074
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4647.66       4568.20

    ORTHCH:  cpu time    0.2639: real time    0.2639
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4543: real time   17.1905


--------------------------------------- Iteration   2055(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7211: real time    3.7215
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8511: real time    3.8809

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3786911E-01  (-0.5003639E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.6274576 magnetization 

  free energy =  -0.143569164639E+04  energy without entropy=  -0.143565875559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2055(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0695
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6590: real time    3.6593
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8265

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9750962E-02  (-0.1036633E-01)
 number of electron     896.0000205 magnetization 
 augmentation part      199.6250003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1630  1.9004  1.9004  1.8084  1.7434  1.4361  1.4361  1.2742  1.2742  0.9633
  0.9633  0.9312  0.9312  0.6670  0.6670  0.6729  0.6729  0.7408  0.5148  0.5148
  0.6199  0.4066  0.4066  0.2536  0.2536  0.3628  0.3628  0.2861  0.5763  0.3176
  0.3954  0.3954  0.4589  0.4589  0.3621  0.3860  0.5150  0.5027  0.4546

  free energy =  -0.143570139735E+04  energy without entropy=  -0.143566844445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2055(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3239: real time    3.3242
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4625: real time    3.4871

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3978365E-03  (-0.5313382E-03)
 number of electron     896.0000205 magnetization 
 augmentation part      199.6255328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0657  1.8627  1.8627  1.5588  1.5588  1.4089  1.4089  1.0926  1.0926  0.9858
  0.9038  0.9038  0.7174  0.7174  0.6279  0.6279  0.6587  0.5285  0.5285  0.4020
  0.4020  0.3534  0.3534  0.4171  0.4171  0.4568  0.4568  0.5025  0.4757  0.2672
  0.3128  0.3128  0.3474  0.3474  0.3815

  free energy =  -0.143570179519E+04  energy without entropy=  -0.143566873909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2055(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2933: real time    2.2935
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3652: real time    2.3878

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3962204E-04  (-0.6068058E-04)
 number of electron     896.0000205 magnetization 
 augmentation part      199.6255328 magnetization 

  free energy =  -0.143570183481E+04  energy without entropy=  -0.143566884962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.92014-17179.34620-16776.60551  -280.48663  -361.68986   -66.05443
  Hartree  2438.87759  2617.63803  2900.44985  -283.89175  -334.94381   -95.60941
  E(xc)   -3988.79680 -3989.08956 -3989.24304    -2.24692    -1.63970     1.71797
  Local    2585.01650  2273.34376  1586.29745   580.16777   706.12725   162.19348
  n-local -2686.03097 -2686.03097 -2686.03097     0.00000     0.00000     0.00000
  augment  1407.17044  1407.17044  1407.17044     0.00000     0.00000     0.00000
  Kinetic 10515.62545 10486.99098 10506.61370    -5.32341    -2.57172    -2.26954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.68940   -44.95502   -26.97955     8.21906     5.28216    -0.02193
  in kB     -16.82796   -31.93416   -19.16515     5.83848     3.75222    -0.01557
  external pressure =      -22.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.97 kB
  Total+kin.    -0.591      -9.390      -1.944       8.420       3.566       2.833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.70183481 eV

  energy  without entropy=    -1435.66884962  energy(sigma->0) =    -1435.69083975
 
 d Force =-0.2746711E-01[-0.163E+00, 0.108E+00]  d Energy =-0.2771611E-01 0.249E-03
 d Force =-0.1765093E+02[-0.198E+02,-0.155E+02]  d Ewald  =-0.1765256E+02 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.701835  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.303147 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5386: real time    0.6805
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4648.64       4567.92

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4394: real time   15.7597


--------------------------------------- Iteration   2056(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0678
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7183: real time    3.7186
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.8762

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3102090E-01  (-0.5063256E-02)
 number of electron     896.0000052 magnetization 
 augmentation part      199.6241263 magnetization 

  free energy =  -0.143567077429E+04  energy without entropy=  -0.143564404317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2056(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0718
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6498: real time    3.6502
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8171

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1009344E-01  (-0.1068973E-01)
 number of electron     896.0000052 magnetization 
 augmentation part      199.6212127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.0310  1.9518  1.9518  1.6051  1.5414  1.5414  1.2355  1.1058  1.1058  1.0926
  1.0171  0.8590  0.8590  0.7832  0.7832  0.6238  0.6238  0.6553  0.3728  0.3728
  0.4732  0.4732  0.2664  0.2909  0.2909  0.4257  0.4257  0.4001  0.4001  0.5063
  0.5063  0.4987  0.3631  0.3631  0.4244  0.3937  0.3937

  free energy =  -0.143568086773E+04  energy without entropy=  -0.143565385987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2056(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0672
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3758: real time    3.3762
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5156: real time    3.5387

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4048249E-03  (-0.5551815E-03)
 number of electron     896.0000052 magnetization 
 augmentation part      199.6226519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0101  1.9502  1.9502  1.5777  1.5777  1.6069  1.2753  1.2753  1.1215  1.1215
  1.0212  0.8203  0.8203  0.7762  0.7762  0.6263  0.6263  0.6757  0.5631  0.5631
  0.4722  0.4722  0.2777  0.2777  0.3457  0.3457  0.4146  0.4146  0.2826  0.2941
  0.4847  0.4847  0.3928  0.3928  0.4375  0.3788  0.3788  0.3967

  free energy =  -0.143568127255E+04  energy without entropy=  -0.143565478748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2056(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0985
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2949: real time    2.2951
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3780: real time    2.4209

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3222233E-04  (-0.6126330E-04)
 number of electron     896.0000052 magnetization 
 augmentation part      199.6226519 magnetization 

  free energy =  -0.143568130478E+04  energy without entropy=  -0.143565455996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.02940-17175.46758-16774.13940  -278.82066  -351.69478   -67.21394
  Hartree  2444.89885  2623.41514  2905.27350  -283.55202  -324.43563   -97.74287
  E(xc)   -3988.80760 -3988.95727 -3989.19694    -2.30945    -1.47341     1.73337
  Local    2568.31472  2263.65084  1578.67867   578.05739   685.02855   165.53813
  n-local -2685.95622 -2685.95622 -2685.95622     0.00000     0.00000     0.00000
  augment  1407.13147  1407.13147  1407.13147     0.00000     0.00000     0.00000
  Kinetic 10515.65211 10486.70096 10506.39034    -5.26052    -2.44931    -2.12288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.42755   -45.11414   -27.45005     8.11474     4.97543     0.19181
  in kB     -16.64195   -32.04720   -19.49937     5.76437     3.53434     0.13625
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.06 kB
  Total+kin.    -0.367      -9.654      -2.161       8.338       3.337       2.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68130478 eV

  energy  without entropy=    -1435.65455996  energy(sigma->0) =    -1435.67238984
 
 d Force =-0.1995895E-01[-0.155E+00, 0.115E+00]  d Energy =-0.2053004E-01 0.571E-03
 d Force =-0.1723465E+02[-0.194E+02,-0.151E+02]  d Ewald  =-0.1723612E+02 0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.681305  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.282617 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5366: real time    0.5914
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4650.05       4571.30

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4929: real time   15.7387


--------------------------------------- Iteration   2057(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0947
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7375: real time    3.7378
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.9218

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2092448E-01  (-0.6609755E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6193726 magnetization 

  free energy =  -0.143566034807E+04  energy without entropy=  -0.143564038118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2057(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0722
    SETDIJ:  cpu time    0.0245: real time    0.0264
     EDDAV:  cpu time    3.6666: real time    3.6669
       DOS:  cpu time    0.0025: real time   46.6505
    CHARGE:  cpu time    0.0605: real time    0.0634
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7997: real time   50.4876

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1244612E-01  (-0.1303969E-01)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6203685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  1.9879  1.9879  1.9672  1.6794  1.6794  1.4011  1.2116  1.2116  0.9848  0.9848
  0.9341  0.8835  0.7184  0.7184  0.6282  0.6282  0.5731  0.5731  0.4864  0.4864
  0.2820  0.2820  0.2379  0.2626  0.5157  0.4727  0.4727  0.4206  0.4206  0.3809
  0.3809  0.3887  0.3887  0.3772  0.3584

  free energy =  -0.143567279419E+04  energy without entropy=  -0.143565301187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2057(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.6777
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4853: real time    3.4857
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6153: real time    4.2581

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4863052E-03  (-0.6962961E-03)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6202155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  1.9574  1.9574  1.9680  1.6946  1.6946  1.4135  1.2403  1.2403  1.0226  1.0226
  0.9354  0.7364  0.7364  0.8453  0.6287  0.6287  0.5639  0.5639  0.2811  0.2811
  0.5197  0.5197  0.4823  0.4823  0.2244  0.2587  0.4253  0.4253  0.5010  0.5010
  0.3864  0.3864  0.3271  0.3877  0.3877  0.3697

  free energy =  -0.143567328050E+04  energy without entropy=  -0.143565326810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2057(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3339: real time    2.3341
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4065: real time    2.4294

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4518840E-04  (-0.7311803E-04)
 number of electron     896.0000006 magnetization 
 augmentation part      199.6202155 magnetization 

  free energy =  -0.143567332569E+04  energy without entropy=  -0.143565353574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5571: real time    0.5572
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.20164-17170.92846-16773.89748  -276.11913  -341.86237   -68.88633
  Hartree  2452.19343  2629.65212  2908.60995  -282.43777  -314.01348  -100.20608
  E(xc)   -3988.80783 -3988.80272 -3989.13967    -2.37324    -1.29029     1.74617
  Local    2549.45650  2252.90340  1574.87855   574.14487   664.04662   169.69442
  n-local -2685.96167 -2685.96167 -2685.96167     0.00000     0.00000     0.00000
  augment  1407.11489  1407.11489  1407.11489     0.00000     0.00000     0.00000
  Kinetic 10515.66643 10486.55138 10506.05536    -5.19126    -2.30587    -1.94090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.17135   -45.10254   -27.97154     8.02347     4.57461     0.40727
  in kB     -16.45996   -32.03896   -19.86982     5.69954     3.24961     0.28930
  external pressure =      -22.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.12 kB
  Total+kin.    -0.120      -9.823      -2.412       8.252       3.084       2.953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67332569 eV

  energy  without entropy=    -1435.65353574  energy(sigma->0) =    -1435.66672904
 
 d Force =-0.7405739E-02[-0.141E+00, 0.126E+00]  d Energy =-0.7979087E-02 0.573E-03
 d Force =-0.1660738E+02[-0.188E+02,-0.145E+02]  d Ewald  =-0.1660871E+02 0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.673326  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.274638 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5267: real time    0.5767
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4650.33       4570.59

    ORTHCH:  cpu time    0.2542: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6249: real time   63.1452


--------------------------------------- Iteration   2058(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0572
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7031: real time    3.7036
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8319: real time    3.8521

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1192489E-02  (-0.5200783E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6190763 magnetization 

  free energy =  -0.143567208801E+04  energy without entropy=  -0.143565962508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2058(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0644
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6180: real time    3.6185
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7499: real time    3.7796

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1038906E-01  (-0.1097345E-01)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6160452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  1.9639  1.9639  1.9917  1.6950  1.6950  1.4313  1.2652  1.2652  1.0580  1.0580
  0.9189  0.9189  0.9476  0.8535  0.6031  0.6031  0.2502  0.2502  0.6076  0.6076
  0.2442  0.2442  0.5613  0.5613  0.4769  0.4769  0.4258  0.4258  0.5029  0.5029
  0.3777  0.3777  0.3375  0.4868  0.3812  0.4405  0.4031  0.4241

  free energy =  -0.143568247707E+04  energy without entropy=  -0.143567026311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2058(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0607
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3987: real time    3.3991
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5314: real time    3.5581

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4475373E-03  (-0.5488306E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6166487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  1.9702  1.9702  1.9884  1.7595  1.7595  1.3318  1.2750  1.2750  1.0745  0.9820
  0.9820  1.0151  1.0151  0.8555  0.6222  0.6222  0.6760  0.6760  0.2491  0.2491
  0.5722  0.5722  0.4801  0.4801  0.2428  0.2428  0.4178  0.4178  0.4745  0.4745
  0.4942  0.4942  0.3534  0.3534  0.3439  0.4458  0.3779  0.4049  0.4226

  free energy =  -0.143568292461E+04  energy without entropy=  -0.143567029990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2058(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0316: real time    0.2464
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2177: real time    2.2180
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2766: real time    2.4919

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3653083E-04  (-0.5689257E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6166487 magnetization 

  free energy =  -0.143568296114E+04  energy without entropy=  -0.143567040061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5649: real time    0.5649
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.56028-17165.71062-16775.98193  -272.42623  -332.39057   -71.06027
  Hartree  2460.09263  2636.18347  2909.92103  -280.45412  -303.66451  -102.94470
  E(xc)   -3988.80414 -3988.64043 -3989.08185    -2.44162    -1.09335     1.75383
  Local    2529.11113  2241.05240  1575.38574   568.34884   643.35218   174.58506
  n-local -2685.98461 -2685.98461 -2685.98461     0.00000     0.00000     0.00000
  augment  1407.08458  1407.08458  1407.08458     0.00000     0.00000     0.00000
  Kinetic 10515.58432 10486.49132 10505.57067    -5.09370    -2.11935    -1.74535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.10786   -45.15535   -28.71786     7.93316     4.08441     0.58857
  in kB     -16.41485   -32.07648   -20.39997     5.63539     2.90139     0.41810
  external pressure =      -22.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.29 kB
  Total+kin.     0.015     -10.061      -2.820       8.155       2.810       2.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68296114 eV

  energy  without entropy=    -1435.67040061  energy(sigma->0) =    -1435.67877429
 
 d Force = 0.1006107E-01[-0.123E+00, 0.143E+00]  d Energy = 0.9635449E-02 0.426E-03
 d Force =-0.1577304E+02[-0.179E+02,-0.137E+02]  d Ewald  =-0.1577419E+02 0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.682961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.284274 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5284: real time    0.5853
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4648.92       4573.69

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3292: real time   15.7418


--------------------------------------- Iteration   2059(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0574
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7311: real time    3.7314
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8606: real time    3.8793

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2107894E-01  (-0.5202713E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6120775 magnetization 

  free energy =  -0.143570400354E+04  energy without entropy=  -0.143569855494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2059(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0728
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8148

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1033791E-01  (-0.1101587E-01)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6108495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.0939  2.0939  1.6635  1.6635  1.4955  1.1195  1.1195  1.1337  1.1337  1.0275
  1.0275  1.0725  0.7342  0.7342  0.3271  0.3271  0.6140  0.6140  0.5087  0.5087
  0.2171  0.5232  0.5232  0.2670  0.4141  0.4141  0.4958  0.4958  0.4914  0.4587
  0.3029  0.4058  0.3496  0.3496  0.3787  0.3601

  free energy =  -0.143571434146E+04  energy without entropy=  -0.143570917854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2059(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0851
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3771: real time    3.3774
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5242: real time    3.5578

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4419875E-03  (-0.5716925E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6120772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  2.0259  2.0259  1.6478  1.6478  1.6504  1.2021  1.2021  1.2145  1.2145  1.0383
  0.9431  0.9431  0.7564  0.7564  0.3255  0.3255  0.6138  0.6138  0.5407  0.5407
  0.5705  0.5705  0.2166  0.2674  0.5038  0.5038  0.4370  0.4370  0.4058  0.4058
  0.4549  0.3295  0.3295  0.3398  0.3582  0.3915  0.3915

  free energy =  -0.143571478345E+04  energy without entropy=  -0.143570970281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2059(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3146: real time    2.3148
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3852: real time    2.4036

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4298683E-04  (-0.6057751E-04)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6120772 magnetization 

  free energy =  -0.143571482643E+04  energy without entropy=  -0.143570984017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0630: real time    0.1150
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.24515-17159.80918-16780.45931  -267.80763  -323.47018   -73.73830
  Hartree  2468.83652  2642.75801  2909.22375  -277.68537  -293.91914  -105.74946
  E(xc)   -3988.78016 -3988.45929 -3989.00982    -2.51020    -0.88874     1.76098
  Local    2507.20525  2228.40185  1580.24351   560.82079   623.69478   180.01906
  n-local -2685.98056 -2685.98056 -2685.98056     0.00000     0.00000     0.00000
  augment  1407.06713  1407.06713  1407.06713     0.00000     0.00000     0.00000
  Kinetic 10515.38129 10486.48886 10504.95224    -4.96767    -1.88086    -1.56208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.14716   -45.16466   -29.59453     7.84992     3.53586     0.73020
  in kB     -16.44277   -32.08308   -21.02272     5.57626     2.51173     0.51870
  external pressure =      -23.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.50 kB
  Total+kin.     0.100     -10.286      -3.323       8.051       2.536       2.985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.71482643 eV

  energy  without entropy=    -1435.70984017  energy(sigma->0) =    -1435.71316435
 
 d Force = 0.3232784E-01[-0.995E-01, 0.164E+00]  d Energy = 0.3186529E-01 0.463E-03
 d Force =-0.1473816E+02[-0.168E+02,-0.126E+02]  d Ewald  =-0.1473907E+02 0.910E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.714826  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.316139 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5337: real time    0.5877
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4646.25       4572.28

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5101: real time   15.7755


--------------------------------------- Iteration   2060(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0602
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6950: real time    3.6954
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8208: real time    3.8443

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4905106E-01  (-0.4948580E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6085736 magnetization 

  free energy =  -0.143576383451E+04  energy without entropy=  -0.143576672912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2060(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0653
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6785: real time    3.6788
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    3.8388

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9156562E-02  (-0.9777744E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6062988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.0181  2.0181  1.6521  1.6292  1.6292  1.4157  1.4157  1.1648  1.1648  0.9359
  0.9359  0.8799  0.8250  0.8250  0.7303  0.7303  0.3214  0.3214  0.6297  0.6297
  0.5371  0.5371  0.4776  0.4776  0.2261  0.4905  0.4905  0.2755  0.3763  0.3763
  0.3231  0.3672  0.3672  0.4150  0.4150  0.4085  0.4085  0.3980  0.3569

  free energy =  -0.143577299107E+04  energy without entropy=  -0.143577563331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2060(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3407: real time    3.3410
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4764: real time    3.4958

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3798939E-03  (-0.5208388E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6068439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7497
  1.9940  1.9093  1.9093  1.6695  1.6695  1.1761  1.1761  0.8911  0.8911  0.9280
  0.9280  0.7835  0.7835  0.7379  0.7379  0.6202  0.6202  0.4851  0.4851  0.5195
  0.4710  0.4710  0.3704  0.3704  0.2855  0.2855  0.3914  0.3914  0.4001  0.4001
  0.3012  0.3012  0.2733  0.2925  0.3185

  free energy =  -0.143577337097E+04  energy without entropy=  -0.143577600342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2060(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2760: real time    2.2763
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3465: real time    2.3644

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3693351E-04  (-0.6575897E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6068439 magnetization 

  free energy =  -0.143577340790E+04  energy without entropy=  -0.143577610680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.40525-17153.23427-16787.35914  -262.35112  -315.28190   -76.93535
  Hartree  2477.96413  2649.69480  2906.34947  -274.03681  -284.58564  -108.91624
  E(xc)   -3988.73096 -3988.26041 -3988.91959    -2.58229    -0.68034     1.76146
  Local    2484.28819  2214.58685  1589.62226   551.51995   605.07727   186.31058
  n-local -2685.86924 -2685.86924 -2685.86924     0.00000     0.00000     0.00000
  augment  1407.05429  1407.05429  1407.05429     0.00000     0.00000     0.00000
  Kinetic 10514.98808 10486.51218 10504.20806    -4.78161    -1.58303    -1.40416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.34224   -45.14730   -30.54538     7.76812     2.94636     0.81628
  in kB     -16.58135   -32.07075   -21.69816     5.51814     2.09297     0.57985
  external pressure =      -23.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.76 kB
  Total+kin.     0.092     -10.504      -3.881       7.940       2.273       2.942


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77340790 eV

  energy  without entropy=    -1435.77610680  energy(sigma->0) =    -1435.77430753
 
 d Force = 0.5893960E-01[-0.718E-01, 0.190E+00]  d Energy = 0.5858147E-01 0.358E-03
 d Force =-0.1351436E+02[-0.156E+02,-0.114E+02]  d Ewald  =-0.1351501E+02 0.651E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.773408  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.374720 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5266: real time    0.5789
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4645.69       4576.78

    ORTHCH:  cpu time    0.2583: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3939: real time   15.7006


--------------------------------------- Iteration   2061(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0577
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6871: real time    3.6874
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8345

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7903223E-01  (-0.4948751E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6017236 magnetization 

  free energy =  -0.143585240320E+04  energy without entropy=  -0.143586235191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2061(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0587
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6645: real time    3.6648
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8174

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9193544E-02  (-0.9786936E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6007504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7528
  2.0019  1.8937  1.8937  1.7729  1.7729  1.1751  1.1751  0.9342  0.9342  0.8992
  0.8992  0.9311  0.8798  0.6773  0.6773  0.5571  0.5571  0.6417  0.6417  0.5738
  0.4104  0.4104  0.4884  0.4884  0.2303  0.3192  0.3192  0.2883  0.2883  0.4763
  0.4093  0.4093  0.4328  0.3085  0.3211  0.3714  0.3917

  free energy =  -0.143586159674E+04  energy without entropy=  -0.143587152129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2061(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0606
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4315: real time    3.4318
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5613: real time    3.5880

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3893989E-03  (-0.5246918E-03)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6012522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  2.0015  2.0015  1.8497  1.7290  1.7290  1.1940  1.1940  1.0041  1.0041  1.0658
  1.0658  0.7102  0.7102  0.8188  0.8188  0.6156  0.6156  0.6349  0.6349  0.5792
  0.3616  0.3616  0.4546  0.4546  0.4844  0.4844  0.2305  0.2681  0.2681  0.4256
  0.4256  0.3791  0.3791  0.3091  0.3091  0.3602  0.3602  0.3938

  free energy =  -0.143586198614E+04  energy without entropy=  -0.143587199998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2061(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2172: real time    2.2174
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2881: real time    2.3058

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1752262E-04  (-0.5757401E-04)
 number of electron     896.0000042 magnetization 
 augmentation part      199.6012522 magnetization 

  free energy =  -0.143586200367E+04  energy without entropy=  -0.143587196569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5640: real time    0.5641
    STRESS:  cpu time    0.2058: real time    0.2058
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.19430-17146.01385-16796.67138  -256.15957  -307.98837   -80.67733
  Hartree  2487.99320  2656.77997  2901.46499  -269.62331  -275.89875  -112.37069
  E(xc)   -3988.64831 -3988.04180 -3988.80588    -2.65622    -0.47470     1.75086
  Local    2460.06766  2199.93839  1603.43552   540.64892   587.88598   193.39188
  n-local -2685.64719 -2685.64719 -2685.64719     0.00000     0.00000     0.00000
  augment  1407.06257  1407.06257  1407.06257     0.00000     0.00000     0.00000
  Kinetic 10514.34060 10486.49282 10503.31716    -4.53820    -1.23629    -1.26706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.65723   -45.06055   -31.47568     7.67163     2.28787     0.82766
  in kB     -16.80511   -32.00913   -22.35901     5.44961     1.62521     0.58793
  external pressure =      -23.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -5.03 kB
  Total+kin.     0.015     -10.678      -4.431       7.812       1.997       2.843


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86200367 eV

  energy  without entropy=    -1435.87196569  energy(sigma->0) =    -1435.86532434
 
 d Force = 0.8880663E-01[-0.416E-01, 0.219E+00]  d Energy = 0.8859577E-01 0.211E-03
 d Force =-0.1211826E+02[-0.142E+02,-0.101E+02]  d Ewald  =-0.1211865E+02 0.388E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.862004  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.463316 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5275: real time    0.5838
    FEWALD:  cpu time    0.0094: real time    0.0096

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4643.86       4580.44

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4064: real time   15.6156


--------------------------------------- Iteration   2062(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0591
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7323: real time    3.7326
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8593: real time    3.8818

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1125681E+00  (-0.4261786E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.5959675 magnetization 

  free energy =  -0.143597455427E+04  energy without entropy=  -0.143599148148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2062(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0591
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6313: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7649: real time    3.7843

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8057337E-02  (-0.8653437E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.5914200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.0666  2.0666  1.7943  1.7943  1.2970  1.2970  1.2946  1.2946  0.9501  0.9501
  0.5936  0.5936  0.7123  0.7123  0.7588  0.6301  0.6301  0.6573  0.6160  0.4995
  0.4995  0.3748  0.3748  0.4780  0.4780  0.2293  0.2684  0.3373  0.3373  0.3972
  0.3972  0.3286  0.3465  0.3465  0.3868

  free energy =  -0.143598261161E+04  energy without entropy=  -0.143599934779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2062(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0593
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5147: real time    3.5151
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6421: real time    3.6692

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3235323E-03  (-0.5018365E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.5922284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.0962  2.0076  1.8306  1.8306  1.2871  1.2871  1.2577  1.2577  1.1391  0.9817
  0.9817  0.6941  0.6941  0.5713  0.5713  0.7665  0.6133  0.6133  0.6401  0.4526
  0.4526  0.4800  0.4800  0.4996  0.2299  0.3786  0.3786  0.2699  0.3363  0.3363
  0.3940  0.3940  0.3393  0.3393  0.3599  0.3599

  free energy =  -0.143598293514E+04  energy without entropy=  -0.143599984051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2062(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0579
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2477: real time    2.2478
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3099: real time    2.3332

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1160668E-04  (-0.5918697E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.5922284 magnetization 

  free energy =  -0.143598294675E+04  energy without entropy=  -0.143599974499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.76763-17138.19715-16808.34281  -249.34999  -301.72972   -84.99798
  Hartree  2498.00688  2664.01842  2894.64445  -264.67636  -268.13907  -116.02965
  E(xc)   -3988.53229 -3987.81657 -3988.67544    -2.73081    -0.27481     1.72930
  Local    2435.48683  2184.36255  1621.35417   528.55838   572.61794   201.19614
  n-local -2685.26047 -2685.26047 -2685.26047     0.00000     0.00000     0.00000
  augment  1407.06281  1407.06281  1407.06281     0.00000     0.00000     0.00000
  Kinetic 10513.41571 10486.47979 10502.32501    -4.23688    -0.84099    -1.16552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.21964   -44.98211   -32.52377     7.56434     1.63335     0.73228
  in kB     -17.20462   -31.95341   -23.10352     5.37339     1.16026     0.52018
  external pressure =      -24.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.39 kB
  Total+kin.    -0.228     -10.860      -5.073       7.673       1.752       2.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.98294675 eV

  energy  without entropy=    -1435.99974499  energy(sigma->0) =    -1435.98854616
 
 d Force = 0.1211147E+00[-0.857E-02, 0.251E+00]  d Energy = 0.1209431E+00 0.172E-03
 d Force =-0.1057227E+02[-0.126E+02,-0.852E+01]  d Ewald  =-0.1057233E+02 0.635E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1454


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.982947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.584259 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5386: real time    0.6839
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4643.86       4581.98

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5386: real time   15.8842


--------------------------------------- Iteration   2063(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1575
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7345: real time    3.7348
       DOS:  cpu time    0.0021: real time    0.0061
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8636: real time    3.9857

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1461693E+00  (-0.4144239E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.5837958 magnetization 

  free energy =  -0.143612910442E+04  energy without entropy=  -0.143615190692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2063(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0822
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.6647: real time    3.6660
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7967: real time    3.8438

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8159038E-02  (-0.8839046E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.5808781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.1784  2.0110  2.0110  1.7481  1.3796  1.3796  1.2222  1.2222  1.1219  1.1219
  0.9892  0.7335  0.7335  0.7673  0.5921  0.5921  0.6770  0.6770  0.4967  0.4967
  0.2127  0.3883  0.3883  0.5368  0.5368  0.5012  0.5012  0.2791  0.2791  0.3411
  0.3411  0.4087  0.4087  0.4194  0.3797  0.3797  0.3651  0.3685

  free energy =  -0.143613726346E+04  energy without entropy=  -0.143616025248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2063(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0696
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4774: real time    3.4777
       DOS:  cpu time    0.0021: real time    0.0356
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0083: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time    3.6187: real time    3.6824

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3389291E-03  (-0.5045406E-03)
 number of electron     895.9999898 magnetization 
 augmentation part      199.5822124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1704  2.0232  2.0232  1.7282  1.3791  1.3791  1.2487  1.2487  1.1188  1.1188
  1.0638  0.7364  0.7364  0.6464  0.6464  0.6850  0.6850  0.5679  0.5679  0.6349
  0.6349  0.4154  0.4154  0.5645  0.2135  0.4909  0.4909  0.3478  0.3478  0.2637
  0.3489  0.3489  0.4394  0.3277  0.3644  0.3644  0.3964  0.3964  0.3721

  free energy =  -0.143613760239E+04  energy without entropy=  -0.143616042312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2063(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0725
    SETDIJ:  cpu time    0.0253: real time    0.0428
     EDDAV:  cpu time    2.2341: real time    2.2569
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2966: real time    2.3737

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3071660E-04  (-0.5559156E-04)
 number of electron     895.9999898 magnetization 
 augmentation part      199.5822124 magnetization 

  free energy =  -0.143613763310E+04  energy without entropy=  -0.143616057137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5685: real time    0.5687
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.27174-17129.85430-16822.27693  -242.04892  -296.61836   -89.93427
  Hartree  2508.60400  2670.89596  2885.97056  -259.00647  -261.38500  -119.98393
  E(xc)   -3988.38773 -3987.59342 -3988.52993    -2.80021    -0.08767     1.69151
  Local    2410.10089  2168.48394  1643.24876   515.17609   559.49547   209.85465
  n-local -2684.67964 -2684.67964 -2684.67964     0.00000     0.00000     0.00000
  augment  1407.06076  1407.06076  1407.06076     0.00000     0.00000     0.00000
  Kinetic 10512.16350 10486.41288 10501.18933    -3.90064    -0.41275    -1.09497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.04145   -44.90530   -33.64857     7.41985     0.99169     0.53298
  in kB     -17.78840   -31.89885   -23.90254     5.27075     0.70446     0.37861
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -5.82 kB
  Total+kin.    -0.648     -11.037      -5.780       7.506       1.538       2.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13763310 eV

  energy  without entropy=    -1436.16057137  energy(sigma->0) =    -1436.14527919
 
 d Force = 0.1549237E+00[ 0.253E-01, 0.285E+00]  d Energy = 0.1546864E+00 0.237E-03
 d Force =-0.8904565E+01[-0.109E+02,-0.686E+01]  d Ewald  =-0.8904338E+01-0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.137633  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.738946 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5469: real time    0.6029
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4644.70       4579.73

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5576: real time   15.9953


--------------------------------------- Iteration   2064(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0677
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7637: real time    3.7640
       DOS:  cpu time    0.0018: real time    0.0034
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8938: real time    3.9256

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1793179E+00  (-0.4665748E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5713754 magnetization 

  free energy =  -0.143631692033E+04  energy without entropy=  -0.143634505521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2064(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0933
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6559: real time    3.6562
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7849: real time    3.8410

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8921317E-02  (-0.9527936E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5695701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.1441  2.0680  1.8928  1.8928  1.5186  1.1077  1.0743  1.0743  1.0179  1.0179
  0.9050  0.9050  0.6550  0.6550  0.7327  0.7327  0.4623  0.4623  0.6197  0.2229
  0.2229  0.5416  0.4724  0.4724  0.4304  0.4304  0.3187  0.3187  0.3853  0.3853
  0.3298  0.3853  0.3853  0.3658  0.4148  0.4382

  free energy =  -0.143632584165E+04  energy without entropy=  -0.143635396060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2064(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0709
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5136: real time    3.5139
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6529: real time    3.6786

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3016773E-03  (-0.5683630E-03)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5700965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7552
  2.0922  2.0922  1.8984  1.8984  1.5155  1.0942  1.0871  1.0871  1.0100  1.0100
  0.9211  0.9211  0.7597  0.7597  0.6027  0.6027  0.4774  0.4774  0.6224  0.2234
  0.2234  0.4379  0.4379  0.3117  0.3117  0.4702  0.4702  0.3899  0.3899  0.4940
  0.4940  0.3228  0.4436  0.4436  0.3824  0.3824  0.3848

  free energy =  -0.143632614332E+04  energy without entropy=  -0.143635419689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2064(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0659
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2505: real time    2.2508
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3147: real time    2.3445

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1440862E-04  (-0.5969748E-04)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5700965 magnetization 

  free energy =  -0.143632615773E+04  energy without entropy=  -0.143635421174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5580: real time    0.5591
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.84202-17121.07976-16838.33553  -234.38467  -292.73735   -95.52410
  Hartree  2519.32628  2678.11808  2875.63495  -252.66496  -256.00239  -124.29181
  E(xc)   -3988.20218 -3987.36341 -3988.35722    -2.86157     0.09024     1.63805
  Local    2384.61393  2151.75837  1668.91203   500.68113   549.04379   219.48260
  n-local -2683.95890 -2683.95890 -2683.95890     0.00000     0.00000     0.00000
  augment  1407.08270  1407.08270  1407.08270     0.00000     0.00000     0.00000
  Kinetic 10510.64340 10486.31908 10499.93337    -3.55232     0.00577    -1.07770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.96825   -44.75531   -34.72007     7.21761     0.40005     0.22704
  in kB     -18.44676   -31.79230   -24.66369     5.12709     0.28418     0.16128
  external pressure =      -24.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.25 kB
  Total+kin.    -1.140     -11.152      -6.461       7.301       1.373       2.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32615773 eV

  energy  without entropy=    -1436.35421174  energy(sigma->0) =    -1436.33550907
 
 d Force = 0.1888815E+00[ 0.593E-01, 0.318E+00]  d Energy = 0.1885246E+00 0.357E-03
 d Force =-0.7146267E+01[-0.918E+01,-0.511E+01]  d Ewald  =-0.7145725E+01-0.542E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.326158  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.927470 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5364: real time    0.5901
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4640.20       4579.73

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6405: real time   15.9166


--------------------------------------- Iteration   2065(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7637: real time    3.7641
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9183

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2102016E+00  (-0.6302775E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5623924 magnetization 

  free energy =  -0.143653634494E+04  energy without entropy=  -0.143656835977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2065(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0660
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6398: real time    3.6401
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7794: real time    3.8013

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1073634E-01  (-0.1137388E-01)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5595065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  2.0865  2.0865  1.8736  1.8736  1.5379  1.1729  1.1729  1.1190  0.9775  0.9775
  0.9651  0.9651  0.6766  0.6766  0.7529  0.7529  0.6616  0.6616  0.6446  0.1803
  0.4270  0.4270  0.5325  0.5325  0.2598  0.4639  0.4639  0.4125  0.4125  0.3331
  0.3331  0.3074  0.3074  0.3959  0.3959  0.4455  0.3691  0.3691  0.3997

  free energy =  -0.143654708128E+04  energy without entropy=  -0.143657897862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2065(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4668: real time    3.4671
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5973: real time    3.6309

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4702252E-03  (-0.6383690E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5580409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7523
  2.0849  1.8776  1.8776  1.5018  1.5018  1.4249  1.3142  1.0656  1.0656  0.9946
  0.7284  0.7284  0.6662  0.6662  0.7086  0.5264  0.5264  0.1860  0.4071  0.4071
  0.4844  0.4844  0.5603  0.2481  0.3175  0.3175  0.4712  0.4712  0.3278  0.3278
  0.3900  0.3900  0.4365  0.4365  0.4071

  free energy =  -0.143654755151E+04  energy without entropy=  -0.143657961742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2065(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0713
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3333: real time    2.3336
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4076: real time    2.4338

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5042451E-04  (-0.7204916E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5580409 magnetization 

  free energy =  -0.143654760193E+04  energy without entropy=  -0.143657954073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.59511-17111.98811-16856.34086  -226.48181  -290.13898  -101.80120
  Hartree  2530.27196  2684.81969  2863.32802  -245.84322  -251.72835  -129.07686
  E(xc)   -3987.98352 -3987.13586 -3988.16610    -2.91352     0.25143     1.56776
  Local    2358.94605  2135.13720  1698.38324   485.39754   541.05859   230.27791
  n-local -2683.07478 -2683.07478 -2683.07478     0.00000     0.00000     0.00000
  augment  1407.12683  1407.12683  1407.12683     0.00000     0.00000     0.00000
  Kinetic 10508.86487 10486.18594 10498.56208    -3.17820     0.40241    -1.11688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.07518   -44.56058   -35.81304     6.98079    -0.15489    -0.14927
  in kB     -19.23308   -31.65397   -25.44009     4.95886    -0.11003    -0.10604
  external pressure =      -25.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.72 kB
  Total+kin.    -1.763     -11.222      -7.170       7.078       1.237       1.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.54760193 eV

  energy  without entropy=    -1436.57954073  energy(sigma->0) =    -1436.55824820
 
 d Force = 0.2217335E+00[ 0.918E-01, 0.352E+00]  d Energy = 0.2214442E+00 0.289E-03
 d Force =-0.5333736E+01[-0.738E+01,-0.329E+01]  d Ewald  =-0.5332918E+01-0.818E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.547602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.148915 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5333: real time    0.5849
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4640.48       4579.45

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6374: real time   15.9165


--------------------------------------- Iteration   2066(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7255: real time    3.7258
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0602
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8843

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2432781E+00  (-0.3735938E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5488433 magnetization 

  free energy =  -0.143679082961E+04  energy without entropy=  -0.143682566287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2066(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0857
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6557: real time    3.6560
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8348

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7785236E-02  (-0.8483108E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5446644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  2.1081  1.9323  1.9323  1.5471  1.5471  1.4281  1.2197  1.2197  1.0726  1.0726
  0.8612  0.8612  0.7126  0.6015  0.6015  0.6545  0.6545  0.5079  0.5079  0.1807
  0.4253  0.4253  0.3176  0.3176  0.5604  0.4792  0.4792  0.2877  0.4677  0.3774
  0.3774  0.3304  0.3304  0.4163  0.4072  0.3777  0.3777

  free energy =  -0.143679861484E+04  energy without entropy=  -0.143683331918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2066(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0662
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4464: real time    3.4468
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5871: real time    3.6103

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3448410E-03  (-0.4641251E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5443572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.1759  1.9106  1.9106  1.5394  1.5394  1.5225  0.9975  0.9975  1.0805  1.0805
  1.1803  1.1803  0.6332  0.6332  0.7091  0.6313  0.6313  0.1796  0.4842  0.4842
  0.4193  0.4193  0.3184  0.3184  0.5616  0.4718  0.4718  0.4788  0.4788  0.2930
  0.3878  0.3878  0.3306  0.3306  0.3796  0.3796  0.4048  0.4457

  free energy =  -0.143679895968E+04  energy without entropy=  -0.143683388805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2066(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1925: real time    2.1928
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2640: real time    2.2874

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2828304E-04  (-0.4837370E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5443572 magnetization 

  free energy =  -0.143679898797E+04  energy without entropy=  -0.143683383828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.2063: real time    0.2064
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.62299-17102.71920-16876.08124  -218.45588  -288.84291  -108.79239
  Hartree  2541.34776  2691.15627  2849.57653  -238.64942  -248.87654  -133.99077
  E(xc)   -3987.74496 -3986.92182 -3987.96778    -2.95039     0.39590     1.47876
  Local    2333.29901  2118.60704  1730.93857   469.56499   535.93505   241.87115
  n-local -2682.02910 -2682.02910 -2682.02910     0.00000     0.00000     0.00000
  augment  1407.16905  1407.16905  1407.16905     0.00000     0.00000     0.00000
  Kinetic 10506.91442 10485.99537 10497.10759    -2.80243     0.75163    -1.20806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.29828   -44.37387   -36.91785     6.70688    -0.63687    -0.64130
  in kB     -20.10191   -31.52134   -26.22490     4.76428    -0.45241    -0.45555
  external pressure =      -25.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.22 kB
  Total+kin.    -2.473     -11.280      -7.900       6.838       1.148       1.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.79898797 eV

  energy  without entropy=    -1436.83383828  energy(sigma->0) =    -1436.81060474
 
 d Force = 0.2517347E+00[ 0.121E+00, 0.383E+00]  d Energy = 0.2513860E+00 0.349E-03
 d Force =-0.3501318E+01[-0.555E+01,-0.145E+01]  d Ewald  =-0.3500251E+01-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.798988  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.400301 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5294: real time    0.6000
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4645.12       4580.44

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4633: real time   15.7242


--------------------------------------- Iteration   2067(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0642
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7316: real time    3.7336
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8619: real time    3.8885

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2694741E+00  (-0.3417103E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.5336061 magnetization 

  free energy =  -0.143706843375E+04  energy without entropy=  -0.143710491037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2067(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0673
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7025: real time    3.7028
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8351: real time    3.8669

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7402596E-02  (-0.8057988E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.5284088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7470
  2.3282  1.9931  1.6483  1.6483  1.2560  1.2560  1.0323  1.0323  1.0497  1.0497
  0.9231  0.9231  0.1401  0.6063  0.6063  0.6091  0.6091  0.6290  0.6290  0.4589
  0.4589  0.3170  0.3170  0.4378  0.4378  0.4151  0.4151  0.3378  0.3378  0.3106
  0.4055  0.4055  0.3511  0.3695  0.4005

  free energy =  -0.143707583634E+04  energy without entropy=  -0.143711220965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2067(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0727
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3931: real time    3.3934
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5340: real time    3.5618

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3233075E-03  (-0.4322716E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.5296777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  2.3268  1.9615  1.6978  1.6978  1.2492  1.2492  1.0761  1.0761  1.0908  1.0908
  0.8989  0.8989  0.6978  0.6978  0.7075  0.1208  0.6047  0.6047  0.4806  0.4806
  0.3188  0.3188  0.4180  0.4180  0.4431  0.4431  0.3443  0.3443  0.3048  0.4604
  0.4604  0.4228  0.4228  0.3553  0.3632  0.3999

  free energy =  -0.143707615965E+04  energy without entropy=  -0.143711266165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2067(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1547: real time    2.1549
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2276: real time    2.2503

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2562868E-04  (-0.4329217E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.5296777 magnetization 

  free energy =  -0.143707618528E+04  energy without entropy=  -0.143711262541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.99135-17093.43300-16897.31583  -210.40736  -288.83742  -116.51511
  Hartree  2552.43484  2697.21011  2834.56349  -230.97874  -247.37484  -139.40724
  E(xc)   -3987.48830 -3986.72218 -3987.76152    -2.97117     0.52496     1.37569
  Local    2307.86859  2102.30622  1766.23167   453.14093   533.63990   254.71744
  n-local -2680.84576 -2680.84576 -2680.84576     0.00000     0.00000     0.00000
  augment  1407.21808  1407.21808  1407.21808     0.00000     0.00000     0.00000
  Kinetic 10504.84048 10485.73727 10495.57899    -2.41009     1.02100    -1.38303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.59489   -44.16071   -37.96234     6.37357    -1.02639    -1.21224
  in kB     -21.02297   -31.36992   -26.96686     4.52752    -0.72911    -0.86113
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -7.72 kB
  Total+kin.    -3.245     -11.299      -8.601       6.568       1.111       0.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.07618528 eV

  energy  without entropy=    -1437.11262541  energy(sigma->0) =    -1437.08833199
 
 d Force = 0.2775222E+00[ 0.146E+00, 0.409E+00]  d Energy = 0.2771973E+00 0.325E-03
 d Force =-0.1685180E+01[-0.375E+01, 0.384E+00]  d Ewald  =-0.1683877E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.076185  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.677498 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5470: real time    0.6354
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4639.36       4577.06

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4381: real time   15.7248


--------------------------------------- Iteration   2068(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0273
     EDDAV:  cpu time    3.7343: real time    3.7348
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8650: real time    3.8946

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2889816E+00  (-0.3651493E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.5195254 magnetization 

  free energy =  -0.143736514122E+04  energy without entropy=  -0.143740178571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2068(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0664
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6748: real time    3.6751
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8064: real time    3.8371

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7785798E-02  (-0.8413346E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5141789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7443
  2.3265  1.9352  1.7128  1.7128  1.2782  1.2782  1.2099  1.0804  1.0804  1.0094
  0.9358  0.9358  0.7850  0.7850  0.0848  0.7355  0.5354  0.5354  0.6018  0.6018
  0.4263  0.4263  0.3337  0.3337  0.4402  0.4402  0.5083  0.5083  0.2745  0.3377
  0.3377  0.3243  0.4140  0.4140  0.3685  0.4077  0.4077  0.4216

  free energy =  -0.143737292702E+04  energy without entropy=  -0.143740973078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2068(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3989: real time    3.3992
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5297: real time    3.5614

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3415503E-03  (-0.4352625E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5156484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  2.3290  1.9033  1.7200  1.7200  1.2764  1.2764  1.1601  1.1601  1.0757  1.0757
  0.9508  0.9508  0.7885  0.7885  0.0874  0.6836  0.6021  0.6021  0.6110  0.6110
  0.6318  0.4201  0.4201  0.4398  0.4398  0.3996  0.3996  0.2920  0.2920  0.3516
  0.3516  0.4261  0.4261  0.4336  0.4216  0.4216  0.3506  0.3506  0.3627

  free energy =  -0.143737326857E+04  energy without entropy=  -0.143740991888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2068(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0676
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1921: real time    2.1923
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2650: real time    2.2885

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3207443E-04  (-0.4502310E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5156484 magnetization 

  free energy =  -0.143737330064E+04  energy without entropy=  -0.143741002289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5675: real time    0.5678
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.73912-17084.29871-16919.78278  -202.41852  -290.08098  -124.97565
  Hartree  2563.60832  2702.58276  2818.05483  -222.92756  -247.25183  -145.10169
  E(xc)   -3987.22092 -3986.53701 -3987.55047    -2.97606     0.63891     1.25807
  Local    2282.62088  2086.78892  1804.20025   436.30985   534.18354   268.63049
  n-local -2679.54017 -2679.54017 -2679.54017     0.00000     0.00000     0.00000
  augment  1407.28836  1407.28836  1407.28836     0.00000     0.00000     0.00000
  Kinetic 10502.72932 10485.41093 10494.00266    -1.99428     1.20846    -1.63474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.88480   -43.93638   -38.95879     5.99343    -1.30188    -1.82352
  in kB     -21.93927   -31.21057   -27.67470     4.25748    -0.92480    -1.29536
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -8.20 kB
  Total+kin.    -4.025     -11.290      -9.279       6.281       1.136      -0.014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.37330064 eV

  energy  without entropy=    -1437.41002289  energy(sigma->0) =    -1437.38554139
 
 d Force = 0.2976518E+00[ 0.164E+00, 0.431E+00]  d Energy = 0.2971154E+00 0.536E-03
 d Force = 0.7902207E-01[-0.201E+01, 0.217E+01]  d Ewald  = 0.8044829E-01-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.373301  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.974613 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5345: real time    0.5894
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4637.95       4581.42

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4329: real time   15.6760


--------------------------------------- Iteration   2069(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6921: real time    3.6924
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8210: real time    3.8481

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3021021E+00  (-0.4268536E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.5057944 magnetization 

  free energy =  -0.143767537065E+04  energy without entropy=  -0.143771061043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2069(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0714
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6785: real time    3.6788
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8100: real time    3.8453

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7801308E-02  (-0.8400037E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.4994459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7306
  2.2076  2.0345  1.5326  1.5326  1.3067  1.3067  1.0859  1.0859  0.9015  0.9015
  0.8243  0.8243  0.8018  0.8018  0.5539  0.5539  0.1689  0.5284  0.5284  0.4171
  0.4171  0.5556  0.4361  0.4361  0.2621  0.2621  0.4900  0.4900  0.3282  0.3282
  0.3906  0.3906  0.4329  0.4329  0.3721  0.3803

  free energy =  -0.143768317196E+04  energy without entropy=  -0.143771865386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2069(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0689
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4476: real time    3.4479
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6120

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3177929E-03  (-0.4682750E-03)
 number of electron     896.0000317 magnetization 
 augmentation part      199.5010290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7297
  2.2083  2.0536  1.5334  1.5334  1.3419  1.3419  1.0997  1.0997  0.8928  0.8928
  0.8621  0.8621  0.5874  0.5874  0.7544  0.7544  0.5919  0.5919  0.4287  0.4287
  0.4730  0.4730  0.2573  0.2573  0.2662  0.2662  0.5021  0.5021  0.4823  0.3998
  0.3998  0.3294  0.3294  0.4149  0.4149  0.3919  0.3919

  free energy =  -0.143768348975E+04  energy without entropy=  -0.143771863865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2069(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0661
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2163: real time    2.2166
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2891: real time    2.3106

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2683033E-04  (-0.5079382E-04)
 number of electron     896.0000317 magnetization 
 augmentation part      199.5010290 magnetization 

  free energy =  -0.143768351658E+04  energy without entropy=  -0.143771876207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.87700-17075.49786-16943.20955  -194.54830  -292.50538  -134.16512
  Hartree  2574.45848  2707.08145  2800.93485  -214.57735  -248.51852  -151.25045
  E(xc)   -3986.95138 -3986.37252 -3987.34301    -2.96100     0.73554     1.12986
  Local    2258.01793  2072.48282  1843.71270   419.22163   537.48679   283.78575
  n-local -2678.15165 -2678.15165 -2678.15165     0.00000     0.00000     0.00000
  augment  1407.37587  1407.37587  1407.37587     0.00000     0.00000     0.00000
  Kinetic 10500.66073 10485.00310 10492.41402    -1.56575     1.31194    -1.98608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.09849   -43.71027   -39.89824     5.56922    -1.48963    -2.48604
  in kB     -22.80143   -31.04995   -28.34204     3.95614    -1.05817    -1.76598
  external pressure =      -27.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -8.65 kB
  Total+kin.    -4.764     -11.260      -9.928       5.982       1.197      -0.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.68351658 eV

  energy  without entropy=    -1437.71876207  energy(sigma->0) =    -1437.69526508
 
 d Force = 0.3104951E+00[ 0.175E+00, 0.446E+00]  d Energy = 0.3102159E+00 0.279E-03
 d Force = 0.1761608E+01[-0.353E+00, 0.388E+01]  d Ewald  = 0.1763129E+01-0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.683517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.284829 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5378: real time    0.5902
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4640.48       4581.42

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4694: real time   15.7037


--------------------------------------- Iteration   2070(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7109: real time    3.7112
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8680

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3070987E+00  (-0.4236028E-02)
 number of electron     896.0000388 magnetization 
 augmentation part      199.4914366 magnetization 

  free energy =  -0.143799058844E+04  energy without entropy=  -0.143802230485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2070(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0680
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6842: real time    3.6845
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    3.8470

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7723718E-02  (-0.8358736E-02)
 number of electron     896.0000388 magnetization 
 augmentation part      199.4882096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7313
  2.2144  2.0423  1.6361  1.6361  1.2987  1.2987  1.0971  1.0971  1.0549  0.9206
  0.9206  0.8674  0.8674  0.5726  0.5726  0.6874  0.6874  0.6583  0.5867  0.5867
  0.1957  0.1957  0.4199  0.4199  0.4395  0.4395  0.2788  0.2788  0.3323  0.3323
  0.5217  0.4431  0.4431  0.4794  0.4003  0.4003  0.3809  0.4123  0.4025

  free energy =  -0.143799831216E+04  energy without entropy=  -0.143802986535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2070(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0678
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4569: real time    3.4572
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5889: real time    3.6213

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2805890E-03  (-0.4763529E-03)
 number of electron     896.0000388 magnetization 
 augmentation part      199.4891646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7242
  2.1077  2.1077  1.5752  1.5752  1.2063  1.0724  1.0724  1.0654  1.0654  0.8754
  0.6141  0.6141  0.7642  0.7642  0.6009  0.6009  0.1490  0.6040  0.6040  0.4940
  0.4940  0.4532  0.4532  0.4224  0.4224  0.2518  0.3018  0.3018  0.4332  0.4332
  0.3074  0.4270  0.3410  0.3851  0.3851

  free energy =  -0.143799859274E+04  energy without entropy=  -0.143803051636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2070(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2796: real time    2.2798
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3439: real time    2.3767

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2494293E-04  (-0.5844165E-04)
 number of electron     896.0000388 magnetization 
 augmentation part      199.4891646 magnetization 

  free energy =  -0.143799861769E+04  energy without entropy=  -0.143803037307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.39213-17067.21382-16967.31807  -186.83006  -296.01943  -144.05995
  Hartree  2585.34137  2711.30449  2782.80252  -205.67955  -251.18274  -157.65575
  E(xc)   -3986.67872 -3986.22456 -3987.13899    -2.92413     0.81302     0.99158
  Local    2233.77361  2059.01303  1885.01336   401.65416   543.46629   299.96619
  n-local -2676.70660 -2676.70660 -2676.70660     0.00000     0.00000     0.00000
  augment  1407.49997  1407.49997  1407.49997     0.00000     0.00000     0.00000
  Kinetic 10498.66571 10484.53282 10490.85219    -1.11768     1.35021    -2.42327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.12828   -43.42614   -40.62710     5.10274    -1.57266    -3.18121
  in kB     -23.53294   -30.84812   -28.85980     3.62477    -1.11715    -2.25980
  external pressure =      -27.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -9.00 kB
  Total+kin.    -5.387     -11.169     -10.437       5.673       1.303      -1.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.99861769 eV

  energy  without entropy=    -1438.03037307  energy(sigma->0) =    -1438.00920282
 
 d Force = 0.3152397E+00[ 0.178E+00, 0.453E+00]  d Energy = 0.3151011E+00 0.139E-03
 d Force = 0.3338447E+01[ 0.120E+01, 0.548E+01]  d Ewald  = 0.3339940E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.998618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.599930 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5247: real time    0.5762
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4643.16       4578.89

    ORTHCH:  cpu time    0.2600: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5350: real time   15.8246


--------------------------------------- Iteration   2071(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7139: real time    3.7142
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8725

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3013315E+00  (-0.5305016E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.4835340 magnetization 

  free energy =  -0.143829992421E+04  energy without entropy=  -0.143832612797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2071(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0664: real time    0.0990
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.6605: real time    3.6629
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8203: real time    3.8554

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9753959E-02  (-0.1039992E-01)
 number of electron     896.0000344 magnetization 
 augmentation part      199.4753820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7216
  2.1046  2.1046  1.5571  1.5571  1.1708  1.1092  1.1092  1.1248  1.1248  0.9372
  0.8083  0.8083  0.6272  0.6272  0.6720  0.6720  0.5741  0.5741  0.4789  0.4789
  0.5105  0.5105  0.5332  0.2057  0.4050  0.4050  0.3005  0.3005  0.2637  0.2637
  0.4005  0.4005  0.3621  0.3621  0.4150  0.4150  0.4261

  free energy =  -0.143830967817E+04  energy without entropy=  -0.143833563636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2071(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0633
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5775: real time    3.5778
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7155: real time    3.7361

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4778323E-03  (-0.5890480E-03)
 number of electron     896.0000344 magnetization 
 augmentation part      199.4763954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7248
  2.1085  2.1085  1.4168  1.4168  1.4036  1.4036  1.0903  1.0903  0.9660  0.9660
  0.8839  0.8839  0.6193  0.6193  0.7916  0.7916  0.5877  0.5877  0.2049  0.4542
  0.4542  0.2905  0.2905  0.4613  0.4613  0.4017  0.4017  0.2758  0.2758  0.5161
  0.5161  0.3607  0.3607  0.4020  0.4020  0.4182  0.4182  0.4415

  free energy =  -0.143831015600E+04  energy without entropy=  -0.143833637074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2071(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0621
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2322: real time    2.2324
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3031: real time    2.3240

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2150095E-04  (-0.6230001E-04)
 number of electron     896.0000344 magnetization 
 augmentation part      199.4763954 magnetization 

  free energy =  -0.143831017750E+04  energy without entropy=  -0.143833650992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.25059-17059.62377-16991.84106  -179.27039  -300.51195  -154.61924
  Hartree  2596.02735  2714.97489  2764.28677  -196.71996  -254.98583  -164.46520
  E(xc)   -3986.42691 -3986.10590 -3986.95594    -2.86143     0.87209     0.84542
  Local    2210.07641  2046.88381  1927.13695   384.15389   551.69999   317.29795
  n-local -2675.18991 -2675.18991 -2675.18991     0.00000     0.00000     0.00000
  augment  1407.62434  1407.62434  1407.62434     0.00000     0.00000     0.00000
  Kinetic 10496.77944 10483.99809 10489.29538    -0.65786     1.32137    -2.93308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.99134   -43.06993   -41.27495     4.64426    -1.60433    -3.87416
  in kB     -24.14603   -30.59508   -29.32000     3.29909    -1.13965    -2.75204
  external pressure =      -28.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -9.27 kB
  Total+kin.    -5.907     -11.011     -10.896       5.392       1.416      -2.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.31017750 eV

  energy  without entropy=    -1438.33650992  energy(sigma->0) =    -1438.31895498
 
 d Force = 0.3116303E+00[ 0.172E+00, 0.451E+00]  d Energy = 0.3115598E+00 0.705E-04
 d Force = 0.4790282E+01[ 0.262E+01, 0.696E+01]  d Ewald  = 0.4791711E+01-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1388


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.310178  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.911490 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5285: real time    0.5837
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4644.28       4579.59

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6152: real time   15.8948


--------------------------------------- Iteration   2072(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0621
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7188: real time    3.7190
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8452: real time    3.8714

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2894549E+00  (-0.5200605E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.4697607 magnetization 

  free energy =  -0.143859961087E+04  energy without entropy=  -0.143861813804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2072(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0797
    SETDIJ:  cpu time    0.0242: real time    0.0246
     EDDAV:  cpu time    3.6750: real time    3.6754
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8112: real time    3.8464

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9379958E-02  (-0.1013018E-01)
 number of electron     896.0000167 magnetization 
 augmentation part      199.4629630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  2.1785  2.0369  1.6143  1.6143  1.3690  1.1382  1.1382  1.1716  1.0613  0.8331
  0.8331  0.6334  0.6334  0.8485  0.5950  0.5950  0.5354  0.5354  0.6025  0.2551
  0.2551  0.3107  0.3107  0.4234  0.4234  0.5442  0.3932  0.3932  0.3194  0.3194
  0.4551  0.4551  0.3841  0.3760  0.4206

  free energy =  -0.143860899083E+04  energy without entropy=  -0.143862760251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2072(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0619
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4992: real time    3.4996
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6282: real time    3.6553

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3577905E-03  (-0.6263021E-03)
 number of electron     896.0000167 magnetization 
 augmentation part      199.4639638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7470
  2.1484  2.1484  1.5966  1.5966  1.3440  1.1304  1.1304  1.1730  1.1730  0.9515
  0.9515  0.8671  0.6219  0.6219  0.5739  0.5739  0.6357  0.6357  0.5389  0.5389
  0.3596  0.3596  0.4380  0.4380  0.2581  0.2581  0.3676  0.3676  0.3013  0.3598
  0.3598  0.3682  0.3848  0.4505  0.4349  0.4349

  free energy =  -0.143860934862E+04  energy without entropy=  -0.143862803105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2072(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0632
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4529: real time    2.4531
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5242: real time    2.5456

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.2435640E-04  (-0.8407738E-04)
 number of electron     896.0000167 magnetization 
 augmentation part      199.4639638 magnetization 

  free energy =  -0.143860932426E+04  energy without entropy=  -0.143862800657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.40683-17052.89417-17016.52105  -171.85162  -305.85719  -165.78630
  Hartree  2606.60946  2717.07981  2745.52058  -187.70890  -259.71967  -171.45737
  E(xc)   -3986.22234 -3986.04120 -3986.81663    -2.77664     0.91169     0.69441
  Local    2186.72313  2037.17603  1969.61877   366.70382   561.83570   335.49265
  n-local -2673.66343 -2673.66343 -2673.66343     0.00000     0.00000     0.00000
  augment  1407.71178  1407.71178  1407.71178     0.00000     0.00000     0.00000
  Kinetic 10495.06867 10483.46222 10487.79502    -0.18420     1.26657    -3.47861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.81103   -42.80042   -41.98643     4.18247    -1.56289    -4.53522
  in kB     -24.72830   -30.40363   -29.82541     2.97105    -1.11021    -3.22163
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -9.57 kB
  Total+kin.    -6.411     -10.901     -11.404       5.131       1.550      -2.692


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.60932426 eV

  energy  without entropy=    -1438.62800657  energy(sigma->0) =    -1438.61555170
 
 d Force = 0.2992469E+00[ 0.158E+00, 0.441E+00]  d Energy = 0.2991468E+00 0.100E-03
 d Force = 0.6105753E+01[ 0.391E+01, 0.830E+01]  d Ewald  = 0.6107047E+01-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.609324  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.210637 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5233: real time    0.5791
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4640.62       4578.19

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.7351: real time   15.9714


--------------------------------------- Iteration   2073(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0659
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8287: real time    3.8290
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9587: real time    3.9864

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2674648E+00  (-0.5475969E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.4577580 magnetization 

  free energy =  -0.143887681337E+04  energy without entropy=  -0.143888616298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2073(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0976
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6645: real time    3.6648
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8566

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1014845E-01  (-0.1092343E-01)
 number of electron     895.9999926 magnetization 
 augmentation part      199.4556317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7583
  2.1576  1.9376  1.9376  1.6931  1.3344  1.2795  1.2795  1.2060  1.2060  0.9986
  0.9986  0.8643  0.7567  0.7567  0.5664  0.5664  0.6054  0.6054  0.6215  0.4597
  0.4597  0.5070  0.5070  0.4289  0.4289  0.4008  0.4008  0.2565  0.2565  0.4716
  0.3491  0.3491  0.2957  0.3380  0.3380  0.4120  0.4120  0.3744

  free energy =  -0.143888696182E+04  energy without entropy=  -0.143889654649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2073(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5064: real time    3.5068
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6366: real time    3.6708

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4262342E-03  (-0.6353003E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      199.4548120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1645  2.0094  2.0094  1.8190  1.2395  1.2395  1.3308  1.2747  1.2747  1.0289
  1.0289  0.8102  0.8102  0.8155  0.5654  0.5654  0.6192  0.6192  0.5873  0.5873
  0.4340  0.4340  0.2622  0.2622  0.4155  0.4155  0.5101  0.5101  0.5436  0.2811
  0.3431  0.3431  0.3402  0.3402  0.3877  0.3877  0.3868  0.4125  0.4125

  free energy =  -0.143888738806E+04  energy without entropy=  -0.143889707922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2073(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0715
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3461: real time    2.3479
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4219: real time    2.4470

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2329208E-04  (-0.7388528E-04)
 number of electron     895.9999926 magnetization 
 augmentation part      199.4548120 magnetization 

  free energy =  -0.143888741135E+04  energy without entropy=  -0.143889689134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0370
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.80760-17047.17337-17041.12079  -164.53612  -311.91809  -177.48848
  Hartree  2617.07916  2718.41726  2726.17190  -178.23761  -265.33602  -178.76627
  E(xc)   -3986.05263 -3986.02141 -3986.71529    -2.67312     0.92382     0.54086
  Local    2163.79742  2029.29781  2012.66585   348.85481   573.60189   354.64391
  n-local -2672.16514 -2672.16514 -2672.16514     0.00000     0.00000     0.00000
  augment  1407.80092  1407.80092  1407.80092     0.00000     0.00000     0.00000
  Kinetic 10493.54931 10482.99922 10486.41789     0.32931     1.21579    -4.05446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.43004   -42.47619   -42.57613     3.73728    -1.51261    -5.12445
  in kB     -25.16802   -30.17331   -30.24430     2.65481    -1.07449    -3.64020
  external pressure =      -28.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -9.79 kB
  Total+kin.    -6.786     -10.742     -11.830       4.904       1.663      -3.310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.88741135 eV

  energy  without entropy=    -1438.89689134  energy(sigma->0) =    -1438.89057135
 
 d Force = 0.2783638E+00[ 0.135E+00, 0.422E+00]  d Energy = 0.2780871E+00 0.277E-03
 d Force = 0.7279034E+01[ 0.506E+01, 0.949E+01]  d Ewald  = 0.7280148E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.887411  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.488724 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5348: real time    0.5905
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4637.81       4580.16

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.7696: real time   16.0460


--------------------------------------- Iteration   2074(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0671
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7518: real time    3.7522
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8827: real time    3.9098

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2416059E+00  (-0.3870405E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.4542394 magnetization 

  free energy =  -0.143912899391E+04  energy without entropy=  -0.143912819145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2074(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0931
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6656: real time    3.6659
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8543

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7901894E-02  (-0.9060263E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.4474084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  2.0250  2.0250  1.8308  1.8308  1.8108  1.2961  1.2961  1.1572  0.8720  0.8720
  0.7446  0.7446  0.8127  0.5423  0.5423  0.6840  0.6840  0.5982  0.5982  0.4747
  0.4747  0.2432  0.5077  0.4481  0.4481  0.3048  0.3048  0.3842  0.3842  0.3310
  0.3310  0.4019  0.4019  0.4055  0.3604  0.3604

  free energy =  -0.143913689581E+04  energy without entropy=  -0.143913623641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2074(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0693
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5815: real time    3.5818
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7205: real time    3.7453

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2654134E-03  (-0.6534001E-03)
 number of electron     895.9999726 magnetization 
 augmentation part      199.4476286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  1.9555  1.9555  1.9742  1.9742  1.8557  1.2892  1.2892  1.1212  0.8623  0.8623
  0.7604  0.7604  0.8035  0.5568  0.5568  0.6906  0.6906  0.6041  0.6041  0.4912
  0.4912  0.5105  0.2388  0.3054  0.3054  0.4240  0.4240  0.4309  0.4309  0.3924
  0.3924  0.3149  0.3149  0.3372  0.3601  0.3601  0.3844

  free energy =  -0.143913716122E+04  energy without entropy=  -0.143913653950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2074(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0723
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4092: real time    2.4094
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4733: real time    2.5094

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.9553834E-05  (-0.7477300E-04)
 number of electron     895.9999726 magnetization 
 augmentation part      199.4476286 magnetization 

  free energy =  -0.143913717078E+04  energy without entropy=  -0.143913649961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.39813-17042.58574-17065.43182  -157.26638  -318.55117  -189.63726
  Hartree  2627.57462  2718.95213  2707.15098  -168.74060  -271.89716  -186.26602
  E(xc)   -3985.93087 -3986.04788 -3986.65824    -2.54729     0.91366     0.38158
  Local    2141.22191  2023.55777  2055.25559   331.01322   586.96229   374.47965
  n-local -2670.70124 -2670.70124 -2670.70124     0.00000     0.00000     0.00000
  augment  1407.89179  1407.89179  1407.89179     0.00000     0.00000     0.00000
  Kinetic 10492.18188 10482.58442 10485.13579     0.86061     1.15118    -4.58968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.79153   -41.98023   -42.98862     3.31956    -1.42121    -5.63173
  in kB     -25.42481   -29.82100   -30.53732     2.35808    -1.00957    -4.00054
  external pressure =      -28.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -9.86 kB
  Total+kin.    -6.989     -10.454     -12.130       4.718       1.780      -3.871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.13717078 eV

  energy  without entropy=    -1439.13649961  energy(sigma->0) =    -1439.13694705
 
 d Force = 0.2500579E+00[ 0.105E+00, 0.395E+00]  d Energy = 0.2497594E+00 0.298E-03
 d Force = 0.8313010E+01[ 0.608E+01, 0.105E+02]  d Ewald  = 0.8313919E+01-0.910E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1193


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.137171  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.738483 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5417: real time    0.6633
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4635.28       4581.42

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.8462: real time   16.2260


--------------------------------------- Iteration   2075(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0752
    SETDIJ:  cpu time    0.0249: real time    0.0263
     EDDAV:  cpu time    3.8111: real time    3.8114
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9405: real time    3.9771

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2061721E+00  (-0.4313841E-02)
 number of electron     895.9999627 magnetization 
 augmentation part      199.4463056 magnetization 

  free energy =  -0.143934333332E+04  energy without entropy=  -0.143933247980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2075(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0759: real time    0.1031
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6523: real time    3.6527
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8214: real time    3.8498

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7978541E-02  (-0.8772329E-02)
 number of electron     895.9999627 magnetization 
 augmentation part      199.4398422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.1137  2.1137  1.9284  1.9284  1.7650  1.2978  1.2978  1.1305  0.9992  0.9992
  0.8617  0.8617  0.7276  0.7276  0.7851  0.7851  0.5590  0.5590  0.6015  0.6015
  0.4970  0.4970  0.5406  0.3024  0.3024  0.2494  0.4160  0.4160  0.3686  0.3686
  0.3003  0.3003  0.4631  0.4631  0.3847  0.3847  0.3663  0.3663  0.3889

  free energy =  -0.143935131186E+04  energy without entropy=  -0.143934051996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2075(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0764
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3930: real time    3.3933
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5256: real time    3.5653

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3238283E-03  (-0.5271641E-03)
 number of electron     895.9999627 magnetization 
 augmentation part      199.4417729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.1884  2.1884  1.7346  1.7154  1.3309  1.3309  1.2595  1.1417  0.9896  0.9896
  0.7496  0.7496  0.5816  0.5816  0.7650  0.6732  0.6732  0.5922  0.4570  0.4570
  0.2887  0.2887  0.3147  0.3147  0.3899  0.3899  0.4702  0.4038  0.4038  0.4144
  0.4144  0.3270  0.3475  0.3475  0.3938

  free energy =  -0.143935163569E+04  energy without entropy=  -0.143934073225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2075(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1043
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2425: real time    2.2427
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3084: real time    2.3743

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1788446E-04  (-0.6070781E-04)
 number of electron     895.9999627 magnetization 
 augmentation part      199.4417729 magnetization 

  free energy =  -0.143935165358E+04  energy without entropy=  -0.143934072059E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0369
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17061.12716-17039.22990-17089.27445  -149.97294  -325.61162  -202.12918
  Hartree  2637.53300  2718.25873  2688.62085  -159.03333  -279.08517  -193.60241
  E(xc)   -3985.87058 -3986.12715 -3986.65037    -2.40575     0.88315     0.22005
  Local    2119.43068  2020.38203  2096.93675   312.91422   601.39189   394.48166
  n-local -2669.34450 -2669.34450 -2669.34450     0.00000     0.00000     0.00000
  augment  1407.97641  1407.97641  1407.97641     0.00000     0.00000     0.00000
  Kinetic 10491.07156 10482.32124 10484.05970     1.42659     1.08582    -5.04017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.96208   -41.39462   -43.30710     2.92881    -1.33593    -6.07005
  in kB     -25.54596   -29.40501   -30.76355     2.08051    -0.94899    -4.31191
  external pressure =      -28.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -9.84 kB
  Total+kin.    -7.067     -10.099     -12.363       4.569       1.871      -4.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.35165358 eV

  energy  without entropy=    -1439.34072059  energy(sigma->0) =    -1439.34800925
 
 d Force = 0.2148815E+00[ 0.686E-01, 0.361E+00]  d Energy = 0.2144828E+00 0.399E-03
 d Force = 0.9214880E+01[ 0.697E+01, 0.115E+02]  d Ewald  = 0.9215556E+01-0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.351654  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.952966 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5405: real time    0.5943
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4634.58       4583.39

    ORTHCH:  cpu time    0.2671: real time    0.2672
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5797: real time   15.9100


--------------------------------------- Iteration   2076(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0692
    SETDIJ:  cpu time    0.0307: real time    0.0308
     EDDAV:  cpu time    3.7209: real time    3.7212
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8608: real time    3.8857

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1648647E+00  (-0.4686882E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.4429485 magnetization 

  free energy =  -0.143951650042E+04  energy without entropy=  -0.143949645155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2076(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6498: real time    3.6501
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8143

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8204456E-02  (-0.8923126E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.4360934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.2350  2.2350  1.7982  1.6919  1.3631  1.3631  1.3269  1.3269  0.9796  0.9796
  0.7427  0.7427  0.7402  0.7402  0.6622  0.6622  0.7112  0.4799  0.4799  0.5602
  0.4408  0.4408  0.4688  0.4688  0.3124  0.3124  0.4606  0.4167  0.4167  0.3267
  0.3267  0.3284  0.3284  0.3226  0.3226  0.3539  0.4004

  free energy =  -0.143952470487E+04  energy without entropy=  -0.143950457949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2076(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0664
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4552: real time    3.4556
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5862: real time    3.6167

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3340069E-03  (-0.5309330E-03)
 number of electron     895.9999600 magnetization 
 augmentation part      199.4380229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.2161  2.2161  1.8035  1.8035  1.3795  1.3795  1.3684  1.2407  1.0459  1.0459
  0.7861  0.7861  0.7873  0.7873  0.6471  0.6471  0.4767  0.4767  0.6501  0.6501
  0.4683  0.4683  0.4796  0.4796  0.3221  0.3221  0.2790  0.3315  0.3315  0.4016
  0.4016  0.3204  0.3204  0.3882  0.3882  0.4058  0.4058  0.3836

  free energy =  -0.143952503888E+04  energy without entropy=  -0.143950510683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2076(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1900: real time    2.1902
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2599: real time    2.2862

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2137369E-04  (-0.5820787E-04)
 number of electron     895.9999600 magnetization 
 augmentation part      199.4380229 magnetization 

  free energy =  -0.143952506025E+04  energy without entropy=  -0.143950503260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5492: real time    0.5495
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.95495-17037.17960-17112.49714  -142.57982  -332.95715  -214.84675
  Hartree  2647.37321  2716.96347  2669.68524  -149.19827  -286.78490  -201.16320
  E(xc)   -3985.86978 -3986.26108 -3986.69412    -2.24816     0.83008     0.05628
  Local    2097.98656  2019.21087  2138.52015   294.61527   616.64231   414.97271
  n-local -2668.10514 -2668.10514 -2668.10514     0.00000     0.00000     0.00000
  augment  1408.06144  1408.06144  1408.06144     0.00000     0.00000     0.00000
  Kinetic 10490.16879 10482.24827 10483.18458     2.00592     1.03098    -5.38118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.97135   -40.69324   -43.47645     2.59493    -1.23868    -6.36214
  in kB     -25.55254   -28.90678   -30.88386     1.84333    -0.87990    -4.51940
  external pressure =      -28.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.73 kB
  Total+kin.    -7.037      -9.660     -12.489       4.475       1.952      -4.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.52506025 eV

  energy  without entropy=    -1439.50503260  energy(sigma->0) =    -1439.51838437
 
 d Force = 0.1736659E+00[ 0.262E-01, 0.321E+00]  d Energy = 0.1734067E+00 0.259E-03
 d Force = 0.9999477E+01[ 0.774E+01, 0.123E+02]  d Ewald  = 0.9999903E+01-0.427E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.525060  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.126373 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5206: real time    0.6610
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4633.17       4578.89

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4240: real time   15.7947


--------------------------------------- Iteration   2077(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0995
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7369: real time    3.7384
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8653: real time    3.9276

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1180412E+00  (-0.5461813E-02)
 number of electron     895.9999614 magnetization 
 augmentation part      199.4433493 magnetization 

  free energy =  -0.143964308006E+04  energy without entropy=  -0.143961640315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2077(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6472: real time    3.6476
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7761: real time    3.8102

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8988902E-02  (-0.9617795E-02)
 number of electron     895.9999614 magnetization 
 augmentation part      199.4387377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.2018  2.2018  1.4952  1.4952  1.5307  1.2368  1.2368  1.1922  1.0853  1.0853
  0.7485  0.7485  0.7698  0.5710  0.5710  0.6282  0.6282  0.6330  0.6330  0.5272
  0.5272  0.3988  0.3988  0.3301  0.3301  0.2581  0.2834  0.2834  0.3645  0.3645
  0.3947  0.3947  0.3563  0.3732  0.3732

  free energy =  -0.143965206896E+04  energy without entropy=  -0.143962544647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2077(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4947: real time    3.4950
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6236: real time    3.6576

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4057935E-03  (-0.5027095E-03)
 number of electron     895.9999614 magnetization 
 augmentation part      199.4390898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7548
  2.2124  2.1102  1.5897  1.5897  1.4298  1.2408  1.2408  1.1549  1.0706  1.0706
  0.8113  0.8113  0.7373  0.7373  0.5828  0.5828  0.6263  0.6263  0.4350  0.4350
  0.5006  0.5006  0.4991  0.2578  0.3061  0.3061  0.3828  0.3828  0.3530  0.3530
  0.3273  0.3273  0.4170  0.3894  0.3894  0.3853

  free energy =  -0.143965247476E+04  energy without entropy=  -0.143962591388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2077(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1971: real time    2.1974
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2670: real time    2.2935

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2252487E-04  (-0.5094219E-04)
 number of electron     895.9999614 magnetization 
 augmentation part      199.4390898 magnetization 

  free energy =  -0.143965249728E+04  energy without entropy=  -0.143962600361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.85680-17036.48016-17134.98119  -135.00980  -340.45121  -227.66095
  Hartree  2656.91602  2714.38585  2651.47959  -139.22149  -294.90191  -208.34322
  E(xc)   -3985.92722 -3986.44441 -3986.78483    -2.07967     0.75911    -0.11021
  Local    2077.14884  2020.83430  2178.77498   276.03028   632.48023   435.15382
  n-local -2667.05781 -2667.05781 -2667.05781     0.00000     0.00000     0.00000
  augment  1408.16438  1408.16438  1408.16438     0.00000     0.00000     0.00000
  Kinetic 10489.51551 10482.44110 10482.56485     2.59487     0.97280    -5.58850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.72856   -39.78822   -43.47151     2.31419    -1.14099    -6.54906
  in kB     -25.38008   -28.26389   -30.88035     1.64390    -0.81051    -4.65218
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -9.47 kB
  Total+kin.    -6.832      -9.076     -12.490       4.429       2.017      -5.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.65249728 eV

  energy  without entropy=    -1439.62600361  energy(sigma->0) =    -1439.64366606
 
 d Force = 0.1275866E+00[-0.209E-01, 0.276E+00]  d Energy = 0.1274370E+00 0.150E-03
 d Force = 0.1068623E+02[ 0.843E+01, 0.129E+02]  d Ewald  = 0.1068641E+02-0.179E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1378


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.652497  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.253810 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5419: real time    0.6447
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4629.80       4576.78

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5037: real time   15.8634


--------------------------------------- Iteration   2078(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7492: real time    3.7496
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8795: real time    3.9070

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6922531E-01  (-0.4636151E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4486200 magnetization 

  free energy =  -0.143972170007E+04  energy without entropy=  -0.143969270427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2078(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6131: real time    3.6134
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0574: real time    0.0576
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7790

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8551189E-02  (-0.9225636E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4441689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  2.1481  2.1481  1.6527  1.6527  1.3835  1.2493  1.2493  1.1948  1.1552  1.1552
  0.9435  0.9435  0.7982  0.7518  0.6602  0.6602  0.5345  0.5345  0.5990  0.5990
  0.5625  0.4302  0.4302  0.2497  0.2497  0.3316  0.3316  0.2811  0.4004  0.4004
  0.4165  0.4165  0.3792  0.3792  0.3266  0.4039  0.3815  0.3598

  free energy =  -0.143973025126E+04  energy without entropy=  -0.143970108568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2078(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0723
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3989: real time    3.3992
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5420: real time    3.5668

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3533510E-03  (-0.4857647E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4450651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  2.1519  2.1519  1.6537  1.6537  1.3219  1.3219  1.2482  1.2482  1.1886  1.1886
  0.9415  0.9415  0.8074  0.6775  0.6775  0.6928  0.6096  0.6096  0.5102  0.5102
  0.5667  0.4476  0.4476  0.3752  0.3752  0.2288  0.3344  0.3344  0.4596  0.4596
  0.2856  0.3761  0.3761  0.4074  0.3814  0.3814  0.3395  0.3395  0.3485

  free energy =  -0.143973060461E+04  energy without entropy=  -0.143970132542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2078(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0671
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1983: real time    2.1985
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2612: real time    2.2931

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3760951E-04  (-0.5072225E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.4450651 magnetization 

  free energy =  -0.143973064222E+04  energy without entropy=  -0.143970138317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5544: real time    0.5546
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17027.82801-17037.14914-17156.63673  -127.18928  -347.96852  -240.43230
  Hartree  2666.37843  2710.88576  2634.05084  -129.24089  -303.16442  -215.56544
  E(xc)   -3986.03985 -3986.67148 -3986.91529    -1.90483     0.67624    -0.27744
  Local    2056.72733  2024.97020  2217.67295   257.24340   648.49663   455.31373
  n-local -2666.20094 -2666.20094 -2666.20094     0.00000     0.00000     0.00000
  augment  1408.30220  1408.30220  1408.30220     0.00000     0.00000     0.00000
  Kinetic 10489.10521 10482.88971 10482.19633     3.16691     0.87551    -5.67441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.18711   -38.60517   -43.16213     2.07531    -1.08457    -6.63586
  in kB     -24.99545   -27.42350   -30.66058     1.47421    -0.77043    -4.71384
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -9.00 kB
  Total+kin.    -6.418      -8.297     -12.272       4.417       2.040      -5.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.73064222 eV

  energy  without entropy=    -1439.70138317  energy(sigma->0) =    -1439.72088920
 
 d Force = 0.7825309E-01[-0.707E-01, 0.227E+00]  d Energy = 0.7814494E-01 0.108E-03
 d Force = 0.1129608E+02[ 0.904E+01, 0.136E+02]  d Ewald  = 0.1129603E+02 0.500E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.730642  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.331955 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5357: real time    0.5995
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4628.67       4575.52

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3759: real time   15.6359


--------------------------------------- Iteration   2079(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0769
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7085: real time    3.7089
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.8740

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1887945E-01  (-0.4039981E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.4590798 magnetization 

  free energy =  -0.143974948406E+04  energy without entropy=  -0.143972177844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2079(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0882
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6309: real time    3.6313
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7742: real time    3.8130

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7680290E-02  (-0.8348911E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.4554754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  2.1963  2.1127  1.7426  1.7426  1.3395  1.3395  1.1588  1.1588  0.8871  0.8871
  0.9061  0.9061  0.8420  0.6009  0.6009  0.5781  0.5781  0.6122  0.3384  0.3384
  0.4506  0.4506  0.3182  0.3182  0.2922  0.2922  0.3195  0.4555  0.4555  0.4142
  0.4142  0.4192  0.4192  0.3748  0.3748  0.3825

  free energy =  -0.143975716434E+04  energy without entropy=  -0.143972992943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2079(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4360: real time    3.4363
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5650: real time    3.5969

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3280290E-03  (-0.4767015E-03)
 number of electron     895.9999789 magnetization 
 augmentation part      199.4550119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  2.1954  2.1353  1.7199  1.7199  1.3265  1.3265  1.1770  1.1770  0.9160  0.9160
  0.9477  0.9477  0.8882  0.6042  0.6042  0.6076  0.6076  0.4954  0.4954  0.4577
  0.4577  0.3151  0.3151  0.5616  0.3113  0.3113  0.2890  0.2890  0.4537  0.4537
  0.4248  0.4248  0.3893  0.3893  0.3391  0.3391  0.3874

  free energy =  -0.143975749237E+04  energy without entropy=  -0.143973010220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2079(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0704
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1786: real time    2.1788
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2417: real time    2.2769

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2365697E-04  (-0.5070322E-04)
 number of electron     895.9999789 magnetization 
 augmentation part      199.4550119 magnetization 

  free energy =  -0.143975751603E+04  energy without entropy=  -0.143973018286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0679: real time    0.0679
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17016.88545-17039.17788-17177.40083  -119.05389  -355.39807  -253.01582
  Hartree  2675.35786  2706.73699  2616.93274  -119.39138  -311.38978  -222.18448
  E(xc)   -3986.20556 -3986.93808 -3987.08898    -1.72512     0.57931    -0.44100
  Local    2037.09606  2031.22574  2255.51063   238.39788   664.40305   474.64060
  n-local -2665.59247 -2665.59247 -2665.59247     0.00000     0.00000     0.00000
  augment  1408.46336  1408.46336  1408.46336     0.00000     0.00000     0.00000
  Kinetic 10488.94538 10483.62228 10482.09707     3.70465     0.73857    -5.66257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.45228   -37.29152   -42.70995     1.93213    -1.06692    -6.66328
  in kB     -24.47346   -26.49034   -30.33936     1.37250    -0.75790    -4.73332
  external pressure =      -27.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.42 kB
  Total+kin.    -5.866      -7.428     -11.953       4.474       2.024      -5.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.75751603 eV

  energy  without entropy=    -1439.73018286  energy(sigma->0) =    -1439.74840497
 
 d Force = 0.2708806E-01[-0.122E+00, 0.177E+00]  d Energy = 0.2687381E-01 0.214E-03
 d Force = 0.1185047E+02[ 0.960E+01, 0.141E+02]  d Ewald  = 0.1185025E+02 0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.757516  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.358829 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5150: real time    0.5731
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4627.69       4573.41

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3590: real time   15.6600


--------------------------------------- Iteration   2080(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6940: real time    3.6943
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8478

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3314893E-01  (-0.4622524E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.4721124 magnetization 

  free energy =  -0.143972434345E+04  energy without entropy=  -0.143970393739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2080(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0740
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6658: real time    3.6661
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8054: real time    3.8349

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8105127E-02  (-0.8826043E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.4649682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.2406  2.1553  1.8108  1.8108  1.3494  1.3494  1.1642  1.1642  1.1545  1.1545
  0.9455  0.9455  0.8738  0.6795  0.6795  0.6939  0.5785  0.5785  0.3536  0.3536
  0.5912  0.5912  0.4463  0.4463  0.3149  0.3149  0.4877  0.4552  0.4552  0.3023
  0.3023  0.3264  0.3264  0.4019  0.4019  0.3836  0.3836  0.3827  0.3827

  free energy =  -0.143973244857E+04  energy without entropy=  -0.143971161134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2080(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0694
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3545: real time    3.3549
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4841: real time    3.5184

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3069929E-03  (-0.4693694E-03)
 number of electron     895.9999754 magnetization 
 augmentation part      199.4658157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.1475  2.1475  1.7996  1.6387  1.6387  1.1766  1.1766  0.9593  0.9593  0.9536
  0.9536  0.7090  0.7090  0.6842  0.6842  0.5496  0.5496  0.3439  0.3439  0.5393
  0.5393  0.4770  0.4770  0.5017  0.5017  0.2748  0.3264  0.3264  0.3777  0.3777
  0.4203  0.4203  0.3561  0.3561  0.3943

  free energy =  -0.143973275557E+04  energy without entropy=  -0.143971197157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2080(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0688
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3002: real time    2.3004
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3642: real time    2.3976

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5280039E-05  (-0.6659458E-04)
 number of electron     895.9999754 magnetization 
 augmentation part      199.4658157 magnetization 

  free energy =  -0.143973276085E+04  energy without entropy=  -0.143971187072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0632: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17006.07464-17042.52840-17197.23275  -110.55091  -362.64465  -265.26053
  Hartree  2683.87164  2701.84310  2600.51928  -109.62204  -319.70115  -228.69911
  E(xc)   -3986.43993 -3987.26432 -3987.32435    -1.54204     0.47647    -0.59995
  Local    2018.25762  2039.67503  2291.89521   219.41724   680.27318   493.50000
  n-local -2665.18250 -2665.18250 -2665.18250     0.00000     0.00000     0.00000
  augment  1408.58911  1408.58911  1408.58911     0.00000     0.00000     0.00000
  Kinetic 10488.97921 10484.61412 10482.22805     4.14511     0.52084    -5.57541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.63097   -35.88533   -42.13941     1.84736    -1.07531    -6.63500
  in kB     -23.89003   -25.49144   -29.93408     1.31229    -0.76385    -4.71323
  external pressure =      -26.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.77 kB
  Total+kin.    -5.250      -6.496     -11.550       4.567       1.978      -5.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.73276085 eV

  energy  without entropy=    -1439.71187072  energy(sigma->0) =    -1439.72579747
 
 d Force =-0.2483787E-01[-0.175E+00, 0.125E+00]  d Energy =-0.2475518E-01-0.827E-04
 d Force = 0.1237183E+02[ 0.101E+02, 0.146E+02]  d Ewald  = 0.1237147E+02 0.354E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1599


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.732761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.334073 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5221: real time    0.6160
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4627.69       4571.02

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4264: real time   15.7761


--------------------------------------- Iteration   2081(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0687
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7070: real time    3.7074
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8342: real time    3.8652

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8497898E-01  (-0.5337839E-02)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4814638 magnetization 

  free energy =  -0.143964777659E+04  energy without entropy=  -0.143963769033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2081(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0690
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6691: real time    3.6695
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7991: real time    3.8338

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9431800E-02  (-0.1023892E-01)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4804762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1414  2.0696  2.0696  1.6413  1.6413  1.2762  1.2762  1.0428  1.0428  0.9213
  0.9213  0.7908  0.7908  0.8191  0.8191  0.5618  0.5618  0.4825  0.4825  0.3890
  0.3890  0.5627  0.5627  0.5179  0.5179  0.4523  0.4523  0.2694  0.3274  0.3274
  0.3090  0.4212  0.4212  0.3942  0.3942  0.3919  0.3657

  free energy =  -0.143965720839E+04  energy without entropy=  -0.143964658345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2081(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0789
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4846: real time    3.4849
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6196: real time    3.6617

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3635727E-03  (-0.5902875E-03)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4794416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.1448  2.0380  2.0380  1.6410  1.6410  1.3316  1.3316  1.0875  1.0875  0.9366
  0.9366  0.8569  0.8569  0.7957  0.7957  0.5498  0.5498  0.5967  0.5967  0.4007
  0.4007  0.5370  0.5370  0.5555  0.2740  0.2740  0.4456  0.4456  0.3097  0.3097
  0.3109  0.4510  0.4510  0.4116  0.4116  0.3797  0.3797  0.3889

  free energy =  -0.143965757196E+04  energy without entropy=  -0.143964736037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2081(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0933
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    2.2515: real time    2.2517
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3217: real time    2.3707

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1974573E-04  (-0.6259192E-04)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4794416 magnetization 

  free energy =  -0.143965759171E+04  energy without entropy=  -0.143964720726E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16995.46678-17047.13593-17216.11139  -101.64430  -369.63370  -277.01302
  Hartree  2692.41512  2695.49940  2584.63884   -99.58421  -328.14921  -234.31617
  E(xc)   -3986.74138 -3987.64196 -3987.62583    -1.36729     0.37199    -0.74784
  Local    1999.70257  2050.89947  2326.89638   199.87940   696.13824   510.94409
  n-local -2664.99098 -2664.99098 -2664.99098     0.00000     0.00000     0.00000
  augment  1408.65839  1408.65839  1408.65839     0.00000     0.00000     0.00000
  Kinetic 10489.20426 10485.86404 10482.61315     4.51701     0.20255    -5.46646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.85028   -34.47904   -41.55291     1.80060    -1.07012    -6.59939
  in kB     -23.33547   -24.49247   -29.51745     1.27907    -0.76017    -4.68793
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.12 kB
  Total+kin.    -4.659      -5.568     -11.136       4.675       1.930      -5.807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.65759171 eV

  energy  without entropy=    -1439.64720726  energy(sigma->0) =    -1439.65413022
 
 d Force =-0.7514326E-01[-0.224E+00, 0.738E-01]  d Energy =-0.7516914E-01 0.259E-04
 d Force = 0.1287867E+02[ 0.107E+02, 0.151E+02]  d Ewald  = 0.1287824E+02 0.434E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.2145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.657592  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.258904 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5238: real time    0.6329
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4627.55       4576.36

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5294: real time   15.9856


--------------------------------------- Iteration   2082(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0907
    SETDIJ:  cpu time    0.0254: real time    0.0303
     EDDAV:  cpu time    3.7047: real time    3.7050
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8318: real time    3.8925

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1332761E+00  (-0.5710666E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.4965258 magnetization 

  free energy =  -0.143952429591E+04  energy without entropy=  -0.143952660956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2082(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0732
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6736: real time    3.6739
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8074: real time    3.8427

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1055881E-01  (-0.1123021E-01)
 number of electron     895.9999743 magnetization 
 augmentation part      199.4939094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.0942  2.0942  2.0865  1.9492  1.4342  1.4342  1.1582  1.1582  1.0896  1.0896
  0.7411  0.7411  0.8185  0.8185  0.7264  0.5715  0.5715  0.4198  0.4198  0.4562
  0.4562  0.2550  0.5368  0.5368  0.5388  0.3184  0.3184  0.4606  0.4606  0.3506
  0.3506  0.3759  0.3759  0.4189  0.4189

  free energy =  -0.143953485472E+04  energy without entropy=  -0.143953772218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2082(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0644
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5157: real time    3.5160
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6456: real time    3.6749

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3336798E-03  (-0.6632112E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.4937285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1552  2.1552  1.9563  1.9563  1.5172  1.5172  1.1517  1.1517  1.1026  1.1026
  0.7721  0.7721  0.7796  0.7796  0.7370  0.6236  0.6236  0.4838  0.4838  0.5379
  0.5379  0.2294  0.4216  0.4216  0.5374  0.4923  0.3174  0.3174  0.4060  0.4060
  0.3853  0.3853  0.3522  0.3522  0.4242  0.4242

  free energy =  -0.143953518840E+04  energy without entropy=  -0.143953777838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2082(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3716: real time    2.3718
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4436: real time    2.4628

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2138420E-04  (-0.7811215E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.4937285 magnetization 

  free energy =  -0.143953520978E+04  energy without entropy=  -0.143953796296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16985.15745-17052.91267-17234.03358   -92.31164  -376.31229  -288.12036
  Hartree  2699.92580  2688.84819  2569.29618   -89.71196  -336.46179  -239.71898
  E(xc)   -3987.10304 -3988.06677 -3987.98862    -1.19986     0.26280    -0.88320
  Local    1982.62594  2063.61209  2360.55820   180.29888   711.64509   527.51141
  n-local -2665.02514 -2665.02514 -2665.02514     0.00000     0.00000     0.00000
  augment  1408.69493  1408.69493  1408.69493     0.00000     0.00000     0.00000
  Kinetic 10489.60209 10487.34472 10483.21857     4.76924    -0.22214    -5.36257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.06836   -33.13614   -40.91095     1.84466    -1.08834    -6.57371
  in kB     -22.78002   -23.53853   -29.06143     1.31037    -0.77311    -4.66969
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.48 kB
  Total+kin.    -4.060      -4.687     -10.685       4.831       1.852      -5.913


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.53520978 eV

  energy  without entropy=    -1439.53796296  energy(sigma->0) =    -1439.53612751
 
 d Force =-0.1222092E+00[-0.271E+00, 0.263E-01]  d Energy =-0.1223819E+00 0.173E-03
 d Force = 0.1339010E+02[ 0.112E+02, 0.156E+02]  d Ewald  = 0.1338964E+02 0.459E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0296

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.535210  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.136522 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5322: real time    0.5945
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4627.12       4574.39

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6731: real time   15.9814


--------------------------------------- Iteration   2083(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0617
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7320: real time    3.7324
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8588: real time    3.8858

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1753962E+00  (-0.5422629E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5124452 magnetization 

  free energy =  -0.143935979217E+04  energy without entropy=  -0.143937690228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2083(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0637: real time    0.1100
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6446: real time    3.6450
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8025: real time    3.8476

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9636720E-02  (-0.1054308E-01)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5116907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2602  2.0883  1.9667  1.9667  1.5474  1.5474  1.1587  1.1587  1.0016  1.0016
  1.0231  1.0231  0.8329  0.7418  0.7418  0.5984  0.5984  0.5107  0.5107  0.4134
  0.4134  0.5825  0.5550  0.5550  0.4431  0.4431  0.5251  0.2661  0.3044  0.3044
  0.3458  0.3458  0.4590  0.3620  0.3620  0.4060  0.4060  0.4209

  free energy =  -0.143936942889E+04  energy without entropy=  -0.143938658517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2083(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6426: real time    3.6430
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.8013

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3748911E-03  (-0.6481502E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5104346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2445  2.0523  1.9969  1.9969  1.5840  1.5840  1.2483  1.1532  1.1532  0.9849
  0.9849  0.9506  0.9506  0.7038  0.7038  0.5701  0.5701  0.4590  0.4590  0.6620
  0.6620  0.5558  0.5558  0.4206  0.4206  0.5456  0.2853  0.2853  0.3159  0.3159
  0.3472  0.3472  0.3539  0.4758  0.4390  0.4390  0.4042  0.4042  0.4250

  free energy =  -0.143936980378E+04  energy without entropy=  -0.143938673767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2083(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3801: real time    2.3804
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4440: real time    2.4713

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.9680261E-05  (-0.7778063E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5104346 magnetization 

  free energy =  -0.143936981346E+04  energy without entropy=  -0.143938657811E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16975.26872-17059.74517-17251.01125   -82.54886  -382.64763  -298.43572
  Hartree  2707.02081  2681.51493  2554.18481   -79.88981  -344.52491  -244.36834
  E(xc)   -3987.49825 -3988.50724 -3988.38520    -1.04648     0.15609    -1.00414
  Local    1966.52831  2078.14584  2393.22452   160.53626   726.66280   542.46132
  n-local -2665.32930 -2665.32930 -2665.32930     0.00000     0.00000     0.00000
  augment  1408.75096  1408.75096  1408.75096     0.00000     0.00000     0.00000
  Kinetic 10490.22987 10489.08383 10484.09772     4.92324    -0.77129    -5.27598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.19780   -31.71764   -40.09923     1.97435    -1.12494    -6.62286
  in kB     -22.16161   -22.53088   -28.48481     1.40249    -0.79911    -4.70460
  external pressure =      -24.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.75 kB
  Total+kin.    -3.391      -3.754     -10.115       5.026       1.745      -6.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36981346 eV

  energy  without entropy=    -1439.38657811  energy(sigma->0) =    -1439.37540167
 
 d Force =-0.1652063E+00[-0.313E+00,-0.176E-01]  d Energy =-0.1653963E+00 0.190E-03
 d Force = 0.1392233E+02[ 0.118E+02, 0.161E+02]  d Ewald  = 0.1392190E+02 0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1517


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0123

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.369813  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.971126 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5424: real time    0.6267
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4628.67       4576.22

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.8343: real time   16.1748


--------------------------------------- Iteration   2084(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0630
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6972: real time    3.6976
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8237: real time    3.8497

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2131765E+00  (-0.5580183E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.5363402 magnetization 

  free energy =  -0.143915662727E+04  energy without entropy=  -0.143918648129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2084(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6626: real time    3.6630
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8195

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9705420E-02  (-0.1041187E-01)
 number of electron     895.9999964 magnetization 
 augmentation part      199.5356744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.3389  2.2137  2.0335  2.0335  1.5988  1.5988  1.2807  1.2807  1.0446  1.0446
  0.9225  0.9225  0.8091  0.6338  0.6338  0.4849  0.4849  0.6255  0.6255  0.5899
  0.5899  0.3225  0.3225  0.3188  0.3188  0.4349  0.4349  0.4043  0.4043  0.3207
  0.3634  0.3634  0.4502  0.4252  0.3652  0.3768

  free energy =  -0.143916633269E+04  energy without entropy=  -0.143919641611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2084(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5378: real time    3.5381
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6692: real time    3.7036

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3633614E-03  (-0.6056836E-03)
 number of electron     895.9999963 magnetization 
 augmentation part      199.5341168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.3345  2.1084  2.1067  2.1067  1.5754  1.5754  1.3053  1.3053  1.0470  1.0470
  0.9347  0.9347  0.7065  0.7065  0.7958  0.7958  0.4707  0.4707  0.6067  0.4694
  0.4694  0.5055  0.5055  0.3563  0.3563  0.4017  0.4017  0.3274  0.3274  0.2964
  0.4546  0.4042  0.4042  0.3546  0.3546  0.3808  0.4021

  free energy =  -0.143916669605E+04  energy without entropy=  -0.143919690197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2084(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0724
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2501: real time    2.2503
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3274: real time    2.3503

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1761207E-04  (-0.6564288E-04)
 number of electron     895.9999963 magnetization 
 augmentation part      199.5341168 magnetization 

  free energy =  -0.143916671367E+04  energy without entropy=  -0.143919689530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16965.94192-17067.49840-17267.06759   -72.36963  -388.62763  -307.81679
  Hartree  2714.04375  2673.88176  2539.87849   -70.36260  -352.19619  -248.10292
  E(xc)   -3987.91375 -3988.94938 -3988.79855    -0.91137     0.04711    -1.10814
  Local    1951.31858  2094.05719  2424.49091   140.87543   741.01508   555.47557
  n-local -2665.91385 -2665.91385 -2665.91385     0.00000     0.00000     0.00000
  augment  1408.85615  1408.85615  1408.85615     0.00000     0.00000     0.00000
  Kinetic 10491.05683 10490.99882 10485.20336     4.99852    -1.43063    -5.21407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.12569   -30.19920   -38.98256     2.23035    -1.19225    -6.76635
  in kB     -21.40003   -21.45225   -27.69158     1.58435    -0.84693    -4.80654
  external pressure =      -23.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.88 kB
  Total+kin.    -2.572      -2.752      -9.331       5.283       1.599      -6.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.16671367 eV

  energy  without entropy=    -1439.19689530  energy(sigma->0) =    -1439.17677421
 
 d Force =-0.2025987E+00[-0.349E+00,-0.564E-01]  d Energy =-0.2030998E+00 0.501E-03
 d Force = 0.1448257E+02[ 0.123E+02, 0.166E+02]  d Ewald  = 0.1448226E+02 0.304E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1363


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.166714  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.768026 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5246: real time    0.6992
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4628.67       4575.94

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5627: real time   15.9468


--------------------------------------- Iteration   2085(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0617
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7413: real time    3.7417
       DOS:  cpu time    0.0022: real time    1.4901
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    5.3799

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2417894E+00  (-0.3951674E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.5614577 magnetization 

  free energy =  -0.143892490669E+04  energy without entropy=  -0.143896614510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2085(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0684: real time    1.0248
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6443: real time    3.6446
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0604
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    4.7657

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7863756E-02  (-0.8634976E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.5585359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.3058  2.3058  2.0951  2.0212  1.6148  1.6148  1.3404  1.3404  1.0087  1.0087
  1.0130  1.0130  0.8575  0.8575  0.8053  0.8053  0.5490  0.5490  0.4831  0.4831
  0.6047  0.5107  0.5107  0.5179  0.2812  0.3362  0.3362  0.3159  0.3159  0.3559
  0.3559  0.4363  0.4363  0.3917  0.3917  0.4517  0.3657  0.3657  0.4047

  free energy =  -0.143893277044E+04  energy without entropy=  -0.143897327719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2085(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0674: real time    0.0941
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3303: real time    3.3306
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4918: real time    3.5196

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2599376E-03  (-0.4786741E-03)
 number of electron     896.0000061 magnetization 
 augmentation part      199.5592489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.2392  2.2392  1.8316  1.7934  1.7934  1.3290  1.3290  0.8936  0.8936  0.9335
  0.9335  0.7548  0.7548  0.7728  0.7728  0.5698  0.5698  0.4439  0.4439  0.2517
  0.5186  0.5051  0.5051  0.4560  0.4560  0.3849  0.3849  0.3159  0.3501  0.3501
  0.3674  0.3674  0.3947  0.3947  0.4543

  free energy =  -0.143893303038E+04  energy without entropy=  -0.143897394911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2085(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2435: real time    2.2437
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3101: real time    2.3359

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2138673E-04  (-0.5532411E-04)
 number of electron     896.0000061 magnetization 
 augmentation part      199.5592489 magnetization 

  free energy =  -0.143893305177E+04  energy without entropy=  -0.143897386961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16957.33118-17076.01676-17282.23452   -61.80599  -394.25993  -316.12877
  Hartree  2719.64824  2665.71791  2525.97213   -61.16790  -359.57543  -250.93961
  E(xc)   -3988.34343 -3989.39270 -3989.24054    -0.80109    -0.06754    -1.19182
  Local    1938.35182  2111.28071  2454.59691   121.41012   754.82722   566.44434
  n-local -2666.73158 -2666.73158 -2666.73158     0.00000     0.00000     0.00000
  augment  1408.97388  1408.97388  1408.97388     0.00000     0.00000     0.00000
  Kinetic 10492.09062 10493.09460 10486.58713     4.99370    -2.15114    -5.16755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.97312   -28.70542   -37.70808     2.62885    -1.22683    -6.98342
  in kB     -20.58129   -20.39113   -26.78624     1.86742    -0.87149    -4.96073
  external pressure =      -22.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.96 kB
  Total+kin.    -1.686      -1.768      -8.439       5.610       1.457      -6.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.93305177 eV

  energy  without entropy=    -1438.97386961  energy(sigma->0) =    -1438.94665772
 
 d Force =-0.2331291E+00[-0.378E+00,-0.885E-01]  d Energy =-0.2336619E+00 0.533E-03
 d Force = 0.1507484E+02[ 0.130E+02, 0.172E+02]  d Ewald  = 0.1507467E+02 0.179E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.933052  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.534364 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5329: real time    0.5889
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4631.77       4575.66

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4210: real time   18.0787


--------------------------------------- Iteration   2086(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0625
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7073: real time    3.7076
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8352: real time    3.8611

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2661348E+00  (-0.5096030E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.5863752 magnetization 

  free energy =  -0.143866689558E+04  energy without entropy=  -0.143871487439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2086(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0954
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.6776: real time    3.6788
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8097: real time    3.8682

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9143462E-02  (-0.9917532E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.5829777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.2366  2.2366  1.8278  1.8045  1.8045  1.2886  1.2886  1.0252  1.0252  0.9984
  0.9984  0.9489  0.7007  0.7007  0.8188  0.8188  0.5557  0.5557  0.4729  0.4729
  0.6046  0.5522  0.5522  0.4090  0.4090  0.2673  0.3420  0.3420  0.3187  0.3187
  0.3571  0.3571  0.4017  0.4017  0.3793  0.4348  0.4500

  free energy =  -0.143867603904E+04  energy without entropy=  -0.143872437432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2086(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0637
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4661: real time    3.4665
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.6034: real time    3.6264

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3469317E-03  (-0.5352882E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.5834249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2691  1.9628  1.9373  1.8184  1.8184  1.2798  1.2798  1.0758  1.0758  0.9738
  0.9738  0.9181  0.9181  0.7388  0.7388  0.7619  0.4786  0.4786  0.5927  0.5927
  0.6462  0.6462  0.3783  0.3783  0.2668  0.3526  0.3526  0.3078  0.3078  0.3818
  0.3818  0.3511  0.3511  0.4271  0.4271  0.4812  0.4541  0.4541

  free energy =  -0.143867638597E+04  energy without entropy=  -0.143872470766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2086(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2595: real time    2.2597
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3317: real time    2.3561

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2310922E-04  (-0.5526036E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.5834249 magnetization 

  free energy =  -0.143867640908E+04  energy without entropy=  -0.143872464200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16949.60315-17085.12833-17296.55026   -50.90757  -399.57065  -323.24816
  Hartree  2724.79682  2657.39542  2512.99422   -52.22575  -366.56571  -253.06160
  E(xc)   -3988.79806 -3989.84046 -3989.71261    -0.71716    -0.18556    -1.25160
  Local    1926.81320  2129.31149  2483.07736   102.05573   767.98741   575.41679
  n-local -2667.73151 -2667.73151 -2667.73151     0.00000     0.00000     0.00000
  augment  1409.06800  1409.06800  1409.06800     0.00000     0.00000     0.00000
  Kinetic 10493.24834 10495.18747 10488.10796     4.91732    -2.92133    -5.13005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.83784   -27.36940   -36.37833     3.12257    -1.25585    -7.27461
  in kB     -19.77484   -19.44208   -25.84164     2.21814    -0.89211    -5.16758
  external pressure =      -21.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.07 kB
  Total+kin.    -0.805      -0.894      -7.513       5.968       1.297      -6.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.67640908 eV

  energy  without entropy=    -1438.72464200  energy(sigma->0) =    -1438.69248672
 
 d Force =-0.2564875E+00[-0.400E+00,-0.113E+00]  d Energy =-0.2566427E+00 0.155E-03
 d Force = 0.1569982E+02[ 0.136E+02, 0.178E+02]  d Ewald  = 0.1569980E+02 0.114E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.676409  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.277722 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5162: real time    0.5791
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4627.27       4577.48

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5052: real time   15.7682


--------------------------------------- Iteration   2087(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0666
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7500: real time    3.7504
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8792: real time    3.9065

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2821777E+00  (-0.5882789E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6067715 magnetization 

  free energy =  -0.143839420823E+04  energy without entropy=  -0.143844700165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2087(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0922
    SETDIJ:  cpu time    0.0254: real time    0.0272
     EDDAV:  cpu time    3.6685: real time    3.6689
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8160: real time    3.8560

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9612365E-02  (-0.1035235E-01)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6105884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.2564  1.8708  1.6755  1.6755  1.5978  1.5978  1.3338  1.3338  1.0154  1.0154
  0.9592  0.9592  0.6924  0.6924  0.7113  0.7113  0.7068  0.7068  0.4592  0.4592
  0.5311  0.5311  0.3761  0.3761  0.2700  0.3753  0.3753  0.3322  0.3322  0.3551
  0.3551  0.3662  0.3842  0.4356  0.4256

  free energy =  -0.143840382059E+04  energy without entropy=  -0.143845660656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2087(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3917: real time    3.3920
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5213: real time    3.5572

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3662588E-03  (-0.5470810E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6087708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.2637  1.8773  1.6512  1.6512  1.6540  1.6540  1.3800  1.3800  1.0102  1.0102
  0.9344  0.9344  0.8089  0.8089  0.7564  0.6708  0.6708  0.4967  0.4967  0.6548
  0.6068  0.4235  0.4235  0.3671  0.3671  0.4290  0.4290  0.2756  0.4354  0.3184
  0.3184  0.3490  0.3490  0.3823  0.3823  0.3665

  free energy =  -0.143840418685E+04  energy without entropy=  -0.143845685954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2087(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0806
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.3435: real time    2.3437
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4090: real time    2.4529

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1666783E-04  (-0.6440714E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.6087708 magnetization 

  free energy =  -0.143840420352E+04  energy without entropy=  -0.143845680966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16942.92599-17094.64754-17310.05688   -39.74000  -404.60083  -329.06477
  Hartree  2728.77950  2648.84184  2500.10691   -43.62886  -373.08163  -254.01809
  E(xc)   -3989.26699 -3990.27985 -3990.20143    -0.67063    -0.30927    -1.28773
  Local    1917.43786  2147.88141  2510.68377    82.96722   780.42583   581.80675
  n-local -2668.88100 -2668.88100 -2668.88100     0.00000     0.00000     0.00000
  augment  1409.13971  1409.13971  1409.13971     0.00000     0.00000     0.00000
  Kinetic 10494.56267 10497.24817 10489.78937     4.80713    -3.70850    -5.07904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.78571   -26.32874   -35.05103     3.73487    -1.27440    -7.64288
  in kB     -19.02745   -18.70284   -24.89878     2.65309    -0.90528    -5.42918
  external pressure =      -20.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.26 kB
  Total+kin.     0.025      -0.226      -6.593       6.372       1.124      -6.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.40420352 eV

  energy  without entropy=    -1438.45680966  energy(sigma->0) =    -1438.42173890
 
 d Force =-0.2720122E+00[-0.413E+00,-0.131E+00]  d Energy =-0.2722056E+00 0.193E-03
 d Force = 0.1634808E+02[ 0.143E+02, 0.184E+02]  d Ewald  = 0.1634830E+02-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.404204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.005516 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5379: real time    0.5949
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4628.25       4577.34

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5775: real time   15.8565


--------------------------------------- Iteration   2088(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1362
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7675: real time    3.7679
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8965: real time    3.9938

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2915558E+00  (-0.7175262E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.6352678 magnetization 

  free energy =  -0.143811263105E+04  energy without entropy=  -0.143816702647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2088(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0705
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6502: real time    3.6505
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8152

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1083614E-01  (-0.1151297E-01)
 number of electron     896.0000090 magnetization 
 augmentation part      199.6327038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2851  1.9167  1.7288  1.6601  1.5832  1.5832  1.4621  1.4621  1.1391  1.1391
  0.9518  0.9518  0.9421  0.9421  0.7668  0.7300  0.7300  0.5287  0.5287  0.4208
  0.4208  0.6017  0.2255  0.5240  0.5240  0.3692  0.3692  0.3600  0.3600  0.3314
  0.3314  0.4305  0.4305  0.3353  0.4639  0.3729  0.4075  0.4075

  free energy =  -0.143812346718E+04  energy without entropy=  -0.143817803077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2088(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0729
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4753: real time    3.4774
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6065: real time    3.6448

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4247525E-03  (-0.6412928E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.6326658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.2649  1.9334  1.7637  1.6422  1.6422  1.6575  1.4253  1.4253  1.2171  1.2171
  0.9625  0.9625  0.9057  0.9057  0.6737  0.6737  0.7879  0.7250  0.7250  0.4397
  0.4397  0.6211  0.3247  0.3247  0.5361  0.2628  0.3584  0.3584  0.3105  0.3353
  0.3353  0.4074  0.4074  0.3463  0.4511  0.4511  0.3998  0.4335  0.4335

  free energy =  -0.143812389194E+04  energy without entropy=  -0.143817873522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2088(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4131: real time    2.4134
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4847: real time    2.5100

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4878477E-04  (-0.7995248E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.6326658 magnetization 

  free energy =  -0.143812394072E+04  energy without entropy=  -0.143817876399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16937.46174-17104.38274-17322.79784   -28.38523  -409.40256  -333.48140
  Hartree  2731.90566  2639.95897  2487.53348   -35.45934  -379.39166  -254.13027
  E(xc)   -3989.74667 -3990.71508 -3990.70646    -0.65832    -0.44184    -1.29362
  Local    1910.05003  2166.97712  2537.23633    64.30700   792.44159   585.88641
  n-local -2670.14655 -2670.14655 -2670.14655     0.00000     0.00000     0.00000
  augment  1409.17103  1409.17103  1409.17103     0.00000     0.00000     0.00000
  Kinetic 10496.01957 10499.22673 10491.55951     4.64051    -4.48466    -5.02521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.84015   -25.54202   -33.78199     4.44463    -1.27913    -8.04409
  in kB     -18.35576   -18.14398   -23.99731     3.15728    -0.90864    -5.71419
  external pressure =      -20.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.56 kB
  Total+kin.     0.784       0.266      -5.720       6.805       0.939      -7.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.12394072 eV

  energy  without entropy=    -1438.17876399  energy(sigma->0) =    -1438.14221514
 
 d Force =-0.2797507E+00[-0.420E+00,-0.140E+00]  d Energy =-0.2802628E+00 0.512E-03
 d Force = 0.1701138E+02[ 0.150E+02, 0.191E+02]  d Ewald  = 0.1701180E+02-0.421E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.123941  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.725253 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5382: real time    0.6001
    FEWALD:  cpu time    0.0076: real time    0.0080

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4628.67       4577.48

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7546: real time   16.0758


--------------------------------------- Iteration   2089(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7644: real time    3.7648
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8946: real time    3.9237

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2925179E+00  (-0.6826088E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6571954 magnetization 

  free energy =  -0.143783137407E+04  energy without entropy=  -0.143788702585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2089(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0717
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6825: real time    3.6829
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8110: real time    3.8480

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1040710E-01  (-0.1109394E-01)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6544206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2027  1.9604  1.9604  1.6805  1.6805  1.7095  1.1923  1.1923  0.8803  0.8803
  0.9225  0.9225  0.9750  0.9750  0.7567  0.7567  0.4541  0.4541  0.6196  0.2204
  0.4653  0.4653  0.5028  0.3954  0.3954  0.2961  0.3165  0.3577  0.3577  0.3745
  0.3745  0.4569  0.3567  0.4067  0.4067  0.4192

  free energy =  -0.143784178116E+04  energy without entropy=  -0.143789744171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2089(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0736
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6195: real time    3.6198
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7595: real time    3.7876

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3618378E-03  (-0.6619260E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6571675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1823  2.0097  2.0097  1.6982  1.6982  1.6815  1.1925  1.1925  0.9720  0.9720
  0.9807  0.9807  0.8829  0.8829  0.7426  0.7426  0.6338  0.4333  0.4333  0.2131
  0.5170  0.5170  0.4863  0.4863  0.3902  0.3902  0.3438  0.3438  0.3135  0.3135
  0.3187  0.4635  0.3771  0.3771  0.4057  0.4057  0.4061

  free energy =  -0.143784214300E+04  energy without entropy=  -0.143789767710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2089(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2973: real time    2.2975
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3616: real time    2.3931

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1180153E-04  (-0.6882303E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6571675 magnetization 

  free energy =  -0.143784215480E+04  energy without entropy=  -0.143789785853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5583: real time    0.5588
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0634: real time    0.0646
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16933.35965-17114.13941-17334.81687   -16.94078  -414.03765  -336.41642
  Hartree  2734.36131  2631.41380  2475.23682   -27.38952  -385.51347  -253.24160
  E(xc)   -3990.21992 -3991.12986 -3991.20092    -0.67697    -0.57727    -1.27200
  Local    1904.62891  2185.73373  2562.80183    45.85708   804.11092   587.41212
  n-local -2671.48400 -2671.48400 -2671.48400     0.00000     0.00000     0.00000
  augment  1409.18808  1409.18808  1409.18808     0.00000     0.00000     0.00000
  Kinetic 10497.60103 10501.08755 10493.36724     4.42329    -5.24067    -4.93930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.91572   -24.96160   -32.53930     5.27309    -1.25813    -8.45720
  in kB     -17.69909   -17.73168   -23.11456     3.74579    -0.89372    -6.00764
  external pressure =      -19.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.91 kB
  Total+kin.     1.532       0.617      -4.870       7.282       0.751      -7.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84215480 eV

  energy  without entropy=    -1437.89785853  energy(sigma->0) =    -1437.86072271
 
 d Force =-0.2810692E+00[-0.420E+00,-0.142E+00]  d Energy =-0.2817859E+00 0.717E-03
 d Force = 0.1767245E+02[ 0.156E+02, 0.197E+02]  d Ewald  = 0.1767309E+02-0.640E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1254


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.842155  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.443467 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5326: real time    0.5950
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4627.27       4578.33

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7869: real time   16.0761


--------------------------------------- Iteration   2090(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0660
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.7671: real time    3.7675
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9235

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2890554E+00  (-0.6320580E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.6792487 magnetization 

  free energy =  -0.143755308760E+04  energy without entropy=  -0.143760825209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2090(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6452: real time    3.6456
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8116

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1102608E-01  (-0.1174727E-01)
 number of electron     895.9999699 magnetization 
 augmentation part      199.6818083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1712  2.1166  1.9047  1.6536  1.6536  1.5422  1.2963  1.2963  1.0850  1.0850
  0.9159  0.9159  0.9695  0.9695  0.7756  0.7756  0.6744  0.6744  0.6976  0.4411
  0.4411  0.2143  0.3819  0.3819  0.4685  0.4685  0.4410  0.4410  0.3477  0.3477
  0.4480  0.4192  0.3803  0.3803  0.3326  0.3326  0.3674  0.3504  0.3504

  free energy =  -0.143756411368E+04  energy without entropy=  -0.143761946615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2090(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0683
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4651: real time    3.4655
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6014: real time    3.6276

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4074117E-03  (-0.6403045E-03)
 number of electron     895.9999699 magnetization 
 augmentation part      199.6820718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.1332  2.1332  2.0224  1.6036  1.6036  1.5951  1.5951  1.0689  1.0689  0.9646
  0.9646  0.7822  0.7822  0.8670  0.8670  0.2166  0.3461  0.3461  0.5177  0.5177
  0.4253  0.4253  0.5288  0.5288  0.4746  0.4746  0.3666  0.3666  0.4088  0.4088
  0.4223  0.3692  0.3692  0.3516  0.3516

  free energy =  -0.143756452109E+04  energy without entropy=  -0.143761984116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2090(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0660
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4405: real time    2.4408
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5038: real time    2.5345

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2072760E-04  (-0.7523559E-04)
 number of electron     895.9999699 magnetization 
 augmentation part      199.6820718 magnetization 

  free energy =  -0.143756454182E+04  energy without entropy=  -0.143761978351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0699: real time    0.0699
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5530: real time    0.5532
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16930.74735-17123.72546-17346.15444    -5.51831  -418.57318  -337.80461
  Hartree  2734.95899  2623.11227  2463.90212   -20.19528  -390.99461  -251.20680
  E(xc)   -3990.66043 -3991.49217 -3991.65385    -0.72478    -0.71302    -1.22449
  Local    1902.57125  2204.14815  2586.83300    28.49236   815.06593   586.17967
  n-local -2672.89750 -2672.89750 -2672.89750     0.00000     0.00000     0.00000
  augment  1409.25726  1409.25726  1409.25726     0.00000     0.00000     0.00000
  Kinetic 10499.28803 10502.76836 10495.13115     4.13242    -5.97329    -4.83356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.86122   -24.46056   -31.21373     6.18640    -1.18817    -8.88979
  in kB     -16.95001   -17.37576   -22.17293     4.39456    -0.84403    -6.31494
  external pressure =      -18.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.22 kB
  Total+kin.     2.373       0.921      -3.967       7.780       0.578      -7.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.56454182 eV

  energy  without entropy=    -1437.61978351  energy(sigma->0) =    -1437.58295572
 
 d Force =-0.2771064E+00[-0.415E+00,-0.139E+00]  d Energy =-0.2776130E+00 0.507E-03
 d Force = 0.1831046E+02[ 0.163E+02, 0.203E+02]  d Ewald  = 0.1831128E+02-0.814E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.564542  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.165854 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5190: real time    0.5784
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4627.41       4581.98

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7440: real time   16.0095


--------------------------------------- Iteration   2091(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7560: real time    3.7563
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9132

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2815487E+00  (-0.7358929E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7082285 magnetization 

  free energy =  -0.143728297240E+04  energy without entropy=  -0.143733654975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2091(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0726
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6592: real time    3.6595
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8272

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1203413E-01  (-0.1268263E-01)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7032733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.1984  2.1984  1.9532  1.7118  1.7118  1.4551  1.4551  1.1099  1.1099  1.0531
  0.9800  0.9800  0.8432  0.8432  0.7308  0.7308  0.2179  0.4087  0.4087  0.5093
  0.5093  0.4174  0.4174  0.4970  0.4970  0.4882  0.4882  0.4342  0.4342  0.3660
  0.3660  0.3354  0.3354  0.3947  0.3947  0.3679  0.3928

  free energy =  -0.143729500652E+04  energy without entropy=  -0.143734891057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2091(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0716
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4388: real time    3.4391
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5675: real time    3.6043

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4557546E-03  (-0.6372689E-03)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7044231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.2037  2.2037  1.9314  1.7063  1.7063  1.4849  1.4849  1.1793  1.1793  1.0151
  1.0151  0.8847  0.8847  0.9800  0.7724  0.5057  0.5057  0.6235  0.6235  0.2142
  0.5606  0.4848  0.4848  0.3931  0.3931  0.4261  0.4261  0.4691  0.4691  0.3641
  0.3641  0.3330  0.3330  0.3963  0.3963  0.4063  0.3791  0.3917

  free energy =  -0.143729546228E+04  energy without entropy=  -0.143734914381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2091(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0977
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    2.3424: real time    2.3426
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4073: real time    2.4686

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4019529E-04  (-0.6987776E-04)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7044231 magnetization 

  free energy =  -0.143729550247E+04  energy without entropy=  -0.143734923822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16929.72858-17132.95869-17356.84789     5.75521  -423.07704  -337.59856
  Hartree  2734.53844  2614.74496  2452.99179   -13.58997  -396.06092  -248.25874
  E(xc)   -3991.08341 -3991.82714 -3992.08051    -0.80535    -0.84992    -1.14930
  Local    1902.98788  2222.27350  2609.71881    11.99211   825.56166   582.43131
  n-local -2674.26684 -2674.26684 -2674.26684     0.00000     0.00000     0.00000
  augment  1409.31491  1409.31491  1409.31491     0.00000     0.00000     0.00000
  Kinetic 10501.03505 10504.25931 10496.80076     3.79821    -6.68249    -4.71568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.83404   -24.09147   -30.00045     7.15020    -1.10871    -9.29097
  in kB     -16.22035   -17.11357   -21.31107     5.07921    -0.78758    -6.59992
  external pressure =      -18.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.40 kB
  Total+kin.     3.194       1.141      -3.149       8.276       0.396      -7.546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.29550247 eV

  energy  without entropy=    -1437.34923822  energy(sigma->0) =    -1437.31341439
 
 d Force =-0.2686381E+00[-0.406E+00,-0.131E+00]  d Energy =-0.2690393E+00 0.401E-03
 d Force = 0.1890725E+02[ 0.169E+02, 0.209E+02]  d Ewald  = 0.1890822E+02-0.973E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1243


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.295502  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.896815 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5438: real time    0.6200
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4627.55       4584.38

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6255: real time   15.9504


--------------------------------------- Iteration   2092(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0679
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7556: real time    3.7559
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8863: real time    3.9139

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2703350E+00  (-0.9907261E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7233029 magnetization 

  free energy =  -0.143702512727E+04  energy without entropy=  -0.143707554913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2092(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6066: real time    3.6070
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7372: real time    3.7698

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1338806E-01  (-0.1407294E-01)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7253485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2851  2.0911  1.8239  1.6608  1.6608  1.4148  1.3800  1.3800  0.9840  0.9840
  0.9052  0.9052  0.7974  0.7974  0.7633  0.4654  0.4654  0.2240  0.5645  0.5645
  0.4951  0.4951  0.4187  0.4187  0.4993  0.4993  0.3765  0.3765  0.3246  0.3246
  0.3595  0.3595  0.4244  0.4057  0.3709

  free energy =  -0.143703851533E+04  energy without entropy=  -0.143708927069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2092(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0754
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4856: real time    3.4859
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6157: real time    3.6556

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5519498E-03  (-0.7282931E-03)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7247932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2829  2.1049  1.8244  1.6508  1.6508  1.4259  1.4259  1.4298  0.9882  0.9882
  0.9233  0.9233  0.7591  0.7591  0.8083  0.6427  0.6427  0.4260  0.4260  0.5122
  0.5122  0.5631  0.2237  0.4197  0.4197  0.4559  0.4559  0.3746  0.3746  0.3267
  0.3267  0.4194  0.4194  0.3588  0.3588  0.3659

  free energy =  -0.143703906728E+04  energy without entropy=  -0.143708954609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2092(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0682
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4733: real time    2.4735
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5381: real time    2.5701

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5162656E-04  (-0.8335185E-04)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7247932 magnetization 

  free energy =  -0.143703911891E+04  energy without entropy=  -0.143708968386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0422
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16930.37916-17141.67081-17366.92810    16.73982  -427.61296  -335.77204
  Hartree  2733.49308  2606.88515  2441.97434    -7.31079  -401.06231  -244.24020
  E(xc)   -3991.48172 -3992.13461 -3992.47915    -0.91632    -0.98435    -1.04589
  Local    1905.50871  2239.32745  2632.00111    -3.75229   836.01383   575.99917
  n-local -2675.54607 -2675.54607 -2675.54607     0.00000     0.00000     0.00000
  augment  1409.35674  1409.35674  1409.35674     0.00000     0.00000     0.00000
  Kinetic 10502.79605 10505.50974 10498.31435     3.42423    -7.34900    -4.62156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.88383   -23.90389   -28.93825     8.18465    -0.99478    -9.68052
  in kB     -15.54536   -16.98032   -20.55652     5.81403    -0.70665    -6.87664
  external pressure =      -17.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.92 kB
  Total+kin.     3.956       1.243      -2.441       8.789       0.226      -7.619


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.03911891 eV

  energy  without entropy=    -1437.08968386  energy(sigma->0) =    -1437.05597389
 
 d Force =-0.2561517E+00[-0.393E+00,-0.119E+00]  d Energy =-0.2563836E+00 0.232E-03
 d Force = 0.1944221E+02[ 0.174E+02, 0.215E+02]  d Ewald  = 0.1944332E+02-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.039119  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.640431 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5486: real time    0.6157
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4627.97       4584.23

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7585: real time   16.0400


--------------------------------------- Iteration   2093(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0691
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7509: real time    3.7513
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8817: real time    3.9106

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2527901E+00  (-0.8083356E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7445442 magnetization 

  free energy =  -0.143678627718E+04  energy without entropy=  -0.143683191868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2093(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6368: real time    3.6372
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7676: real time    3.8019

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1123832E-01  (-0.1192056E-01)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7432834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.2746  2.1388  1.8175  1.6513  1.6513  1.5053  1.5053  1.5001  1.0031  1.0031
  0.9550  0.9550  0.8059  0.8059  0.7882  0.5203  0.5203  0.6999  0.6999  0.5022
  0.5022  0.5703  0.2367  0.3955  0.3955  0.4673  0.4673  0.4404  0.4404  0.3319
  0.3319  0.3482  0.3482  0.3728  0.3728  0.3577  0.4314  0.3936

  free energy =  -0.143679751550E+04  energy without entropy=  -0.143684326536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2093(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0732
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4967: real time    3.4970
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6285: real time    3.6662

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4812932E-03  (-0.6537676E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7428176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2802  2.1008  1.7535  1.7535  1.6756  1.6756  1.4639  1.4639  1.0289  1.0289
  0.8687  0.8687  0.9405  0.9405  0.8333  0.5195  0.5195  0.6780  0.6780  0.4776
  0.4776  0.2351  0.5034  0.5034  0.5388  0.4615  0.4615  0.4860  0.3562  0.3562
  0.3640  0.3640  0.3309  0.3309  0.3502  0.3502  0.3706  0.3810  0.4317

  free energy =  -0.143679799679E+04  energy without entropy=  -0.143684359450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2093(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0674
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3907: real time    2.3910
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4634: real time    2.4867

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4597544E-04  (-0.7221455E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.7428176 magnetization 

  free energy =  -0.143679804277E+04  energy without entropy=  -0.143684369121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16932.74309-17149.71425-17376.41572    27.28603  -432.23805  -332.32358
  Hartree  2731.05518  2599.21402  2431.75019    -1.75283  -405.67240  -239.45964
  E(xc)   -3991.85334 -3992.41100 -3992.83490    -1.05300    -1.11087    -0.91785
  Local    1910.94983  2255.47093  2652.79404   -18.24693   846.14774   567.23293
  n-local -2676.80412 -2676.80412 -2676.80412     0.00000     0.00000     0.00000
  augment  1409.39328  1409.39328  1409.39328     0.00000     0.00000     0.00000
  Kinetic 10504.60343 10506.57811 10499.67993     3.02781    -7.98277    -4.56499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.03030   -23.90451   -28.06878     9.26108    -0.85636   -10.03314
  in kB     -14.93904   -16.98076   -19.93889     6.57869    -0.60832    -7.12712
  external pressure =      -17.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.33 kB
  Total+kin.     4.641       1.223      -1.874       9.303       0.065      -7.642


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.79804277 eV

  energy  without entropy=    -1436.84369121  energy(sigma->0) =    -1436.81325891
 
 d Force =-0.2409394E+00[-0.378E+00,-0.104E+00]  d Energy =-0.2410761E+00 0.137E-03
 d Force = 0.1989365E+02[ 0.178E+02, 0.219E+02]  d Ewald  = 0.1989490E+02-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.798043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.399355 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5399: real time    0.5941
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4629.38       4585.36

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.7032: real time   15.9950


--------------------------------------- Iteration   2094(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0678
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7498: real time    3.7501
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8810: real time    3.9086

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2350699E+00  (-0.7624030E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7576543 magnetization 

  free energy =  -0.143656292688E+04  energy without entropy=  -0.143660196086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2094(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0930
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6482: real time    3.6486
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7789: real time    3.8361

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1070067E-01  (-0.1129256E-01)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7615685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.2994  1.8288  1.8187  1.8187  1.6778  1.6778  1.2618  1.1710  1.1710  1.0235
  1.0235  0.5529  0.5529  0.6772  0.6772  0.6666  0.6666  0.5965  0.5965  0.4860
  0.4860  0.2035  0.4998  0.4026  0.4026  0.3733  0.3733  0.4100  0.4100  0.4243
  0.3370  0.3370  0.3198  0.3198  0.3315  0.3657

  free energy =  -0.143657362755E+04  energy without entropy=  -0.143661301104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2094(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0998
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3871: real time    3.3874
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    3.5904

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4404505E-03  (-0.5952015E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7605491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2968  1.8330  1.8330  1.8277  1.6795  1.6795  1.2603  1.1827  1.1827  1.0536
  1.0536  0.7183  0.7183  0.5389  0.5389  0.6866  0.6866  0.6423  0.6423  0.2083
  0.4686  0.4686  0.3786  0.3786  0.4995  0.4995  0.4895  0.3259  0.3259  0.3197
  0.3197  0.3747  0.3747  0.4034  0.4034  0.3790  0.3587

  free energy =  -0.143657406800E+04  energy without entropy=  -0.143661343333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2094(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0766
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2773: real time    2.2775
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3418: real time    2.3744

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5004575E-04  (-0.6557761E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7605491 magnetization 

  free energy =  -0.143657411805E+04  energy without entropy=  -0.143661343304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16936.82927-17156.96588-17385.31929    37.23575  -436.99977  -327.27857
  Hartree  2727.32272  2591.99884  2421.69721     2.91675  -409.99391  -233.47599
  E(xc)   -3992.19011 -3992.64829 -3993.13970    -1.21404    -1.22673    -0.76656
  Local    1919.25040  2270.33706  2672.72696   -31.20375   856.12820   555.75460
  n-local -2678.00875 -2678.00875 -2678.00875     0.00000     0.00000     0.00000
  augment  1409.43753  1409.43753  1409.43753     0.00000     0.00000     0.00000
  Kinetic 10506.42121 10507.43488 10500.87769     2.61085    -8.58629    -4.55354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.22775   -24.04609   -27.35983    10.34556    -0.67850   -10.32006
  in kB     -14.36895   -17.08134   -19.43528     7.34905    -0.48198    -7.33094
  external pressure =      -16.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.66 kB
  Total+kin.     5.281       1.116      -1.421       9.798      -0.072      -7.600


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.57411805 eV

  energy  without entropy=    -1436.61343304  energy(sigma->0) =    -1436.58722304
 
 d Force =-0.2238456E+00[-0.361E+00,-0.869E-01]  d Energy =-0.2239247E+00 0.792E-04
 d Force = 0.2023990E+02[ 0.182E+02, 0.223E+02]  d Ewald  = 0.2024125E+02-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1166


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.574118  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.175431 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5423: real time    0.5957
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4629.94       4587.47

    ORTHCH:  cpu time    0.2635: real time    0.2635
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5264: real time   15.8357


--------------------------------------- Iteration   2095(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0688
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8090: real time    3.8093
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9401: real time    3.9680

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2165651E+00  (-0.8424415E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7781274 magnetization 

  free energy =  -0.143635750285E+04  energy without entropy=  -0.143638997178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2095(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0729
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6085: real time    3.6089
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7487: real time    3.7767

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1078283E-01  (-0.1141713E-01)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7737653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.2419  2.0077  1.8209  1.8209  1.6566  1.6566  1.3112  1.3112  1.1202  1.1202
  1.1066  0.9236  0.9236  0.7059  0.7059  0.5448  0.5448  0.6730  0.6730  0.4902
  0.4902  0.5448  0.5448  0.3716  0.3716  0.2203  0.4870  0.4779  0.4017  0.4017
  0.3019  0.3019  0.3408  0.3408  0.3114  0.4034  0.4034  0.3628  0.3934

  free energy =  -0.143636828568E+04  energy without entropy=  -0.143640082935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2095(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0773
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4846: real time    3.4849
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6252: real time    3.6560

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4368425E-03  (-0.6049043E-03)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7756149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.3286  1.8392  1.8392  1.5553  1.5553  1.2369  1.2369  1.1184  1.0695  1.0695
  0.8716  0.7640  0.7640  0.6168  0.6168  0.6762  0.6762  0.5278  0.5278  0.5535
  0.4562  0.4562  0.3900  0.3900  0.3079  0.3079  0.2970  0.2970  0.4118  0.4118
  0.3639  0.3639  0.3510  0.3543  0.3807

  free energy =  -0.143636872252E+04  energy without entropy=  -0.143640120155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2095(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0675
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3316: real time    2.3319
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4035: real time    2.4270

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3370664E-04  (-0.6727162E-04)
 number of electron     896.0000001 magnetization 
 augmentation part      199.7756149 magnetization 

  free energy =  -0.143636875623E+04  energy without entropy=  -0.143640124567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16942.61486-17163.33068-17393.63290    46.42662  -441.93343  -320.69075
  Hartree  2722.38866  2585.40865  2412.54474     6.98381  -414.11087  -227.11919
  E(xc)   -3992.50044 -3992.85271 -3993.40165    -1.39829    -1.33449    -0.59531
  Local    1930.32847  2283.72519  2691.05794   -42.80451   866.03430   542.49788
  n-local -2679.12777 -2679.12777 -2679.12777     0.00000     0.00000     0.00000
  augment  1409.46640  1409.46640  1409.46640     0.00000     0.00000     0.00000
  Kinetic 10508.20740 10508.05108 10501.90091     2.21626    -9.14789    -4.60387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.48361   -24.29132   -26.82380    11.42390    -0.49238   -10.51123
  in kB     -13.84034   -17.25553   -19.05451     8.11506    -0.34977    -7.46674
  external pressure =      -16.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.91 kB
  Total+kin.     5.866       0.949      -1.091      10.271      -0.199      -7.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.36875623 eV

  energy  without entropy=    -1436.40124567  energy(sigma->0) =    -1436.37958604
 
 d Force =-0.2049996E+00[-0.342E+00,-0.683E-01]  d Energy =-0.2053618E+00 0.362E-03
 d Force = 0.2046287E+02[ 0.184E+02, 0.225E+02]  d Ewald  = 0.2046428E+02-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.368756  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.970069 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5329: real time    0.6000
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4629.23       4583.81

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6884: real time   15.9309


--------------------------------------- Iteration   2096(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0686
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7953: real time    3.7956
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9242: real time    3.9522

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1976289E+00  (-0.7941635E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7864900 magnetization 

  free energy =  -0.143617109361E+04  energy without entropy=  -0.143619710862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2096(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0734
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6332: real time    3.6337
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0578: real time    0.0700
    MIXING:  cpu time    0.0075: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7733: real time    3.8153

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1112923E-01  (-0.1177541E-01)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7867794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  2.2939  1.7928  1.6044  1.6044  1.5255  1.5255  1.2283  1.2283  1.0292  1.0292
  0.8851  0.8851  0.8260  0.6984  0.6984  0.5936  0.5936  0.6238  0.6238  0.5281
  0.5281  0.3894  0.3894  0.4877  0.4877  0.3280  0.3280  0.3301  0.3301  0.3074
  0.3074  0.4697  0.4273  0.4273  0.3747  0.3453  0.3453

  free energy =  -0.143618222283E+04  energy without entropy=  -0.143620823352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2096(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0800
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3616: real time    3.3619
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5018: real time    3.5353

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4436294E-03  (-0.5997351E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7879722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.3110  1.6849  1.6849  1.5654  1.5654  1.3340  1.3340  1.2749  1.1523  0.9512
  0.9512  0.9092  0.9092  0.6277  0.6277  0.7029  0.6153  0.6153  0.5036  0.5036
  0.5739  0.5739  0.5238  0.4440  0.4440  0.3305  0.3305  0.2853  0.2853  0.3643
  0.3643  0.4225  0.4225  0.4381  0.3510  0.3510  0.3659  0.3900

  free energy =  -0.143618266646E+04  energy without entropy=  -0.143620871955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2096(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0703
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4002: real time    2.4006
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4736: real time    2.4992

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4982846E-04  (-0.6712282E-04)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7879722 magnetization 

  free energy =  -0.143618271629E+04  energy without entropy=  -0.143620866712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0656
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16950.04540-17168.74530-17401.33430    54.69660  -447.06088  -312.64823
  Hartree  2716.23624  2579.36562  2403.70775    10.19241  -417.86892  -219.71685
  E(xc)   -3992.76771 -3993.01992 -3993.60945    -1.59899    -1.43165    -0.40835
  Local    1944.14197  2295.54121  2708.30063   -52.62874   875.70224   526.86963
  n-local -2680.18262 -2680.18262 -2680.18262     0.00000     0.00000     0.00000
  augment  1409.50584  1409.50584  1409.50584     0.00000     0.00000     0.00000
  Kinetic 10509.93276 10508.48712 10502.79861     1.83312    -9.64511    -4.73037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.81041   -24.67952   -26.44501    12.49441    -0.30433   -10.63417
  in kB     -13.36213   -17.53130   -18.78543     8.87550    -0.21619    -7.55407
  external pressure =      -16.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.07 kB
  Total+kin.     6.384       0.694      -0.869      10.728      -0.316      -7.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.18271629 eV

  energy  without entropy=    -1436.20866712  energy(sigma->0) =    -1436.19136657
 
 d Force =-0.1855915E+00[-0.323E+00,-0.483E-01]  d Energy =-0.1860399E+00 0.448E-03
 d Force = 0.2054544E+02[ 0.184E+02, 0.227E+02]  d Ewald  = 0.2054691E+02-0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1272


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.182716  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.784029 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5374: real time    0.6160
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4629.38       4579.59

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6480: real time   15.9504


--------------------------------------- Iteration   2097(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0687
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7282: real time    3.7286
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8594: real time    3.8879

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1765043E+00  (-0.5652149E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7998002 magnetization 

  free energy =  -0.143600616217E+04  energy without entropy=  -0.143602684838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2097(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0728
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6119: real time    3.6122
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7518: real time    3.7800

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9208716E-02  (-0.9901887E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7991689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.3002  1.6819  1.6337  1.6337  1.5534  1.2028  1.2028  1.1392  1.1392  1.0903
  0.9732  0.9732  0.7445  0.7445  0.5667  0.5667  0.6394  0.6394  0.5149  0.5149
  0.5370  0.5370  0.3784  0.3784  0.3450  0.3450  0.2478  0.2676  0.4165  0.4165
  0.3534  0.3534  0.3807  0.3807  0.4123

  free energy =  -0.143601537088E+04  energy without entropy=  -0.143603636364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2097(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0657
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3353: real time    3.3356
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4670: real time    3.4971

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3910313E-03  (-0.5365045E-03)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7981059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.2995  1.8135  1.5887  1.5887  1.5208  1.1953  1.1953  1.2057  1.2057  1.0823
  0.9688  0.9688  0.8140  0.8140  0.5567  0.5567  0.6332  0.6332  0.5707  0.5707
  0.5225  0.5225  0.3768  0.3768  0.3440  0.3440  0.2473  0.2645  0.4680  0.4250
  0.4250  0.3516  0.3516  0.3859  0.3859  0.3723

  free energy =  -0.143601576191E+04  energy without entropy=  -0.143603674591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2097(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2979: real time    2.2981
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3711: real time    2.3924

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2925210E-04  (-0.6018351E-04)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7981059 magnetization 

  free energy =  -0.143601579117E+04  energy without entropy=  -0.143603686598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5513: real time    0.5515
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16959.04074-17173.17670-17408.38413    61.88815  -452.39093  -303.27128
  Hartree  2709.63613  2573.66056  2395.58939    12.62680  -421.71567  -211.86023
  E(xc)   -3993.00379 -3993.15938 -3993.77086    -1.81216    -1.51545    -0.21107
  Local    1959.82849  2306.04531  2723.97577   -60.67131   885.60437   509.60187
  n-local -2681.09643 -2681.09643 -2681.09643     0.00000     0.00000     0.00000
  augment  1409.55036  1409.55036  1409.55036     0.00000     0.00000     0.00000
  Kinetic 10511.53403 10508.72875 10503.52709     1.46535   -10.07056    -4.92715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.22343   -25.07902   -26.24029    13.49683    -0.08823   -10.66786
  in kB     -12.94516   -17.81509   -18.64001     9.58759    -0.06268    -7.57800
  external pressure =      -16.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.17 kB
  Total+kin.     6.823       0.444      -0.766      11.132      -0.397      -7.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01579117 eV

  energy  without entropy=    -1436.03686598  energy(sigma->0) =    -1436.02281610
 
 d Force =-0.1664614E+00[-0.304E+00,-0.287E-01]  d Energy =-0.1669251E+00 0.464E-03
 d Force = 0.2047516E+02[ 0.183E+02, 0.226E+02]  d Ewald  = 0.2047666E+02-0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.015791  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.617104 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5327: real time    0.5978
    FEWALD:  cpu time    0.0079: real time    0.0103

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4632.05       4576.92

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3974: real time   15.6536


--------------------------------------- Iteration   2098(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6995: real time    3.7000
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8339: real time    3.8580

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1570423E+00  (-0.5137942E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.8065644 magnetization 

  free energy =  -0.143585871963E+04  energy without entropy=  -0.143587669813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2098(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0685
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5951: real time    3.5956
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7361: real time    3.7607

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8296762E-02  (-0.9053880E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.8063070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.2975  1.8380  1.6539  1.5553  1.5553  1.2298  1.2298  1.1786  1.1786  1.0399
  1.0399  1.0351  0.9302  0.9302  0.7055  0.7055  0.5412  0.5412  0.5919  0.5919
  0.4996  0.4996  0.2208  0.3786  0.3786  0.3305  0.3305  0.2783  0.4899  0.4899
  0.4434  0.4434  0.3403  0.3549  0.3549  0.3840  0.3840  0.4063

  free energy =  -0.143586701640E+04  energy without entropy=  -0.143588507643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2098(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0652
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4382: real time    3.4385
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5696: real time    3.5987

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3656306E-03  (-0.4923525E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.8060724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.2912  1.7773  1.7773  1.5812  1.5812  1.2182  1.2182  1.1642  1.1642  1.1214
  1.1058  1.1058  0.9507  0.9507  0.7334  0.7334  0.5356  0.5356  0.6230  0.6230
  0.5117  0.5117  0.5215  0.5215  0.3765  0.3765  0.3253  0.3253  0.2393  0.2586
  0.4671  0.4358  0.4358  0.3671  0.3671  0.3893  0.3893  0.3296  0.3468

  free energy =  -0.143586738203E+04  energy without entropy=  -0.143588544843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2098(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0714
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2194: real time    2.2198
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2947: real time    2.3184

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3086727E-04  (-0.5220504E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.8060724 magnetization 

  free energy =  -0.143586741289E+04  energy without entropy=  -0.143588539804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16969.49243-17176.62454-17414.72575    67.85224  -457.92320  -292.71136
  Hartree  2701.73422  2568.58921  2388.08679    14.27303  -425.24935  -203.49478
  E(xc)   -3993.20121 -3993.26879 -3993.88627    -2.02916    -1.58862    -0.00652
  Local    1978.21114  2314.88879  2738.17754   -66.75328   895.30097   490.81081
  n-local -2681.86961 -2681.86961 -2681.86961     0.00000     0.00000     0.00000
  augment  1409.59363  1409.59363  1409.59363     0.00000     0.00000     0.00000
  Kinetic 10512.92303 10508.79801 10504.09940     1.10960   -10.40138    -5.18751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.73272   -25.52478   -26.15575    14.45243     0.13841   -10.58936
  in kB     -12.59658   -18.13174   -18.57995    10.26640     0.09832    -7.52224
  external pressure =      -16.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.20 kB
  Total+kin.     7.174       0.174      -0.741      11.506      -0.447      -6.767


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86741289 eV

  energy  without entropy=    -1435.88539804  energy(sigma->0) =    -1435.87340794
 
 d Force =-0.1480228E+00[-0.286E+00,-0.956E-02]  d Energy =-0.1483783E+00 0.355E-03
 d Force = 0.2024000E+02[ 0.181E+02, 0.224E+02]  d Ewald  = 0.2024149E+02-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.867413  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.468725 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5259: real time    0.6044
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4637.53       4575.23

    ORTHCH:  cpu time    0.2542: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3731: real time   15.6555


--------------------------------------- Iteration   2099(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0889
    SETDIJ:  cpu time    0.0246: real time    0.0251
     EDDAV:  cpu time    3.7298: real time    3.7303
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8609: real time    3.9104

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1395473E+00  (-0.5284679E-02)
 number of electron     896.0000130 magnetization 
 augmentation part      199.8132085 magnetization 

  free energy =  -0.143572783474E+04  energy without entropy=  -0.143574472147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2099(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0710
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.5832: real time    3.5835
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7250: real time    3.7509

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8420410E-02  (-0.9064059E-02)
 number of electron     896.0000130 magnetization 
 augmentation part      199.8139019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.2860  1.9421  1.5396  1.5396  1.3202  1.3202  1.2282  1.1034  1.1034  1.1409
  1.0059  1.0059  0.8710  0.5153  0.5153  0.6729  0.6729  0.6188  0.6188  0.5045
  0.5045  0.2043  0.3868  0.3868  0.2552  0.3351  0.3351  0.4879  0.4879  0.4607
  0.3211  0.3732  0.3732  0.3843  0.3933  0.3933

  free energy =  -0.143573625515E+04  energy without entropy=  -0.143575336261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2099(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0741
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3333: real time    3.3337
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4673: real time    3.5043

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3657709E-03  (-0.4831178E-03)
 number of electron     896.0000130 magnetization 
 augmentation part      199.8133359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.2856  1.9146  1.5338  1.5338  1.3198  1.3198  1.1273  1.1273  1.1835  1.1835
  1.1102  1.1102  0.8834  0.7146  0.7146  0.5059  0.5059  0.6268  0.6268  0.5275
  0.5275  0.1917  0.3844  0.3844  0.2448  0.3344  0.3344  0.4918  0.4918  0.4101
  0.4101  0.3206  0.3956  0.3956  0.4193  0.3795  0.3795

  free energy =  -0.143573662092E+04  energy without entropy=  -0.143575376382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2099(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0646
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2657: real time    2.2660
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3294: real time    2.3582

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2446587E-04  (-0.5399568E-04)
 number of electron     896.0000130 magnetization 
 augmentation part      199.8133359 magnetization 

  free energy =  -0.143573664539E+04  energy without entropy=  -0.143575371914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16981.27504-17179.11858-17420.28677    72.45390  -463.64870  -281.15024
  Hartree  2692.49173  2564.40031  2381.39476    14.85401  -428.46561  -194.72486
  E(xc)   -3993.35754 -3993.34651 -3993.95398    -2.24565    -1.64745     0.19614
  Local    1999.19453  2321.82913  2750.59058   -70.49434   904.76331   470.75517
  n-local -2682.48311 -2682.48311 -2682.48311     0.00000     0.00000     0.00000
  augment  1409.64979  1409.64979  1409.64979     0.00000     0.00000     0.00000
  Kinetic 10514.07332 10508.72702 10504.53741     0.75512   -10.62580    -5.48646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.33781   -25.97343   -26.18280    15.32304     0.37575   -10.41026
  in kB     -12.31605   -18.45044   -18.59917    10.88485     0.26692    -7.39501
  external pressure =      -16.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.19 kB
  Total+kin.     7.434      -0.085      -0.786      11.830      -0.460      -6.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73664539 eV

  energy  without entropy=    -1435.75371914  energy(sigma->0) =    -1435.74233664
 
 d Force =-0.1307144E+00[-0.270E+00, 0.851E-02]  d Energy =-0.1307675E+00 0.531E-04
 d Force = 0.1983596E+02[ 0.176E+02, 0.220E+02]  d Ewald  = 0.1983741E+02-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.736645  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.337958 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5383: real time    0.5838
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4641.61       4576.22

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3582: real time   15.6322


--------------------------------------- Iteration   2100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0678
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7238: real time    3.7242
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8587: real time    3.8846

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1233908E+00  (-0.5465735E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.8183351 magnetization 

  free energy =  -0.143561323017E+04  energy without entropy=  -0.143563095220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.5801: real time    3.5805
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7219: real time    3.7454

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8757589E-02  (-0.9391229E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8173555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.2637  1.9151  1.5094  1.5094  1.2631  1.2631  1.3496  1.2979  1.2979  1.1316
  1.1316  1.1185  0.9020  0.8079  0.8079  0.5229  0.5229  0.6404  0.6404  0.6869
  0.4346  0.4346  0.4867  0.4867  0.2110  0.4905  0.4812  0.4812  0.3473  0.3473
  0.2758  0.2758  0.3278  0.3278  0.3814  0.3814  0.3561  0.3994  0.3994

  free energy =  -0.143562198776E+04  energy without entropy=  -0.143563989553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.4408: real time    3.4411
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5801: real time    3.6019

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3768360E-03  (-0.4868956E-03)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8178521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.0966  1.9881  1.9881  1.2730  1.2730  1.2907  1.2907  1.0980  1.0980  0.9595
  0.9595  0.8789  0.8789  0.7970  0.5384  0.5384  0.4152  0.4152  0.6027  0.6027
  0.5607  0.5607  0.3008  0.3008  0.2642  0.4592  0.4592  0.3683  0.3683  0.3332
  0.4574  0.4333  0.3691  0.3957  0.3957

  free energy =  -0.143562236459E+04  energy without entropy=  -0.143564022073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0706
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3034: real time    2.3037
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3681: real time    2.4012

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3808975E-04  (-0.5046951E-04)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8178521 magnetization 

  free energy =  -0.143562240268E+04  energy without entropy=  -0.143564021576E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16994.24991-17180.71273-17424.98191    75.57435  -469.55196  -268.79275
  Hartree  2682.87841  2560.65572  2375.43710    14.64124  -431.77664  -185.61327
  E(xc)   -3993.47107 -3993.40378 -3993.97685    -2.45635    -1.69278     0.39215
  Local    2021.69461  2327.33245  2761.21610   -72.08737   914.37005   449.67645
  n-local -2682.88782 -2682.88782 -2682.88782     0.00000     0.00000     0.00000
  augment  1409.71701  1409.71701  1409.71701     0.00000     0.00000     0.00000
  Kinetic 10514.92721 10508.57898 10504.81985     0.40252   -10.73936    -5.82672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.02304   -26.35164   -26.28799    16.07439     0.60931   -10.16414
  in kB     -12.09246   -18.71910   -18.67389    11.41857     0.43283    -7.22018
  external pressure =      -16.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.15 kB
  Total+kin.     7.613      -0.283      -0.875      12.087      -0.440      -6.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62240268 eV

  energy  without entropy=    -1435.64021576  energy(sigma->0) =    -1435.62834038
 
 d Force =-0.1141902E+00[-0.254E+00, 0.254E-01]  d Energy =-0.1142427E+00 0.525E-04
 d Force = 0.1926282E+02[ 0.170E+02, 0.215E+02]  d Ewald  = 0.1926416E+02-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1736


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.622403  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.223715 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5427: real time    0.6656
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4640.20       4574.95

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5072: real time   15.8931


--------------------------------------- Iteration   2101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0762
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6516: real time    3.6520
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7831: real time    3.8199

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1065099E+00  (-0.4896029E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8206052 magnetization 

  free energy =  -0.143551585469E+04  energy without entropy=  -0.143553529680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0693
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6259: real time    3.6264
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7581: real time    3.7913

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7628251E-02  (-0.8244461E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8198376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1154  2.0419  2.0419  1.4259  1.4259  1.2461  1.2461  1.1753  1.0412  1.0412
  0.9272  0.9272  0.8454  0.8454  0.5219  0.5219  0.6702  0.6702  0.4767  0.4767
  0.6263  0.5573  0.5573  0.5621  0.3030  0.3030  0.3956  0.3956  0.2679  0.3375
  0.3655  0.3655  0.4128  0.4128  0.3777  0.4049  0.4049

  free energy =  -0.143552348294E+04  energy without entropy=  -0.143554290074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0648
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3677: real time    3.3680
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5003: real time    3.5287

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3395497E-03  (-0.4308667E-03)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8201316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1174  2.0059  2.0059  1.4585  1.4585  1.2366  1.2366  1.1834  1.0237  1.0237
  0.9338  0.9338  0.8256  0.8256  0.8263  0.8263  0.5216  0.5216  0.5321  0.5321
  0.5534  0.5534  0.2964  0.2964  0.4396  0.4396  0.2738  0.4121  0.4121  0.4610
  0.4610  0.3522  0.3522  0.3533  0.4361  0.4361  0.3779  0.3998

  free energy =  -0.143552382249E+04  energy without entropy=  -0.143554340720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0835
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1879: real time    2.1882
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2637: real time    2.2992

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1961664E-04  (-0.4415477E-04)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8201316 magnetization 

  free energy =  -0.143552384211E+04  energy without entropy=  -0.143554335526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.1959: real time    0.1960
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17008.26926-17181.48108-17428.71896    77.11457  -475.61759  -255.85978
  Hartree  2672.43665  2557.43006  2370.40393    13.48864  -434.75367  -176.38195
  E(xc)   -3993.54890 -3993.44527 -3993.96828    -2.64767    -1.72394     0.58065
  Local    2046.00858  2331.36909  2769.77447   -71.27621   923.65475   428.00788
  n-local -2683.06911 -2683.06911 -2683.06911     0.00000     0.00000     0.00000
  augment  1409.77717  1409.77717  1409.77717     0.00000     0.00000     0.00000
  Kinetic 10515.43944 10508.34368 10504.95396     0.03834   -10.75393    -6.19177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.85691   -26.70696   -26.47829    16.71767     0.80562    -9.84497
  in kB     -11.97445   -18.97150   -18.80907    11.87553     0.57228    -6.99346
  external pressure =      -16.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.07 kB
  Total+kin.     7.662      -0.453      -1.013      12.292      -0.406      -5.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52384211 eV

  energy  without entropy=    -1435.54335526  energy(sigma->0) =    -1435.53034649
 
 d Force =-0.9843104E-01[-0.239E+00, 0.418E-01]  d Energy =-0.9856058E-01 0.130E-03
 d Force = 0.1852347E+02[ 0.163E+02, 0.208E+02]  d Ewald  = 0.1852465E+02-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.523842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.125155 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5315: real time    0.5762
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4638.80       4575.94

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2516: real time   15.4985


--------------------------------------- Iteration   2102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0654
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6737: real time    3.6740
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8079: real time    3.8316

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9195729E-01  (-0.5204080E-02)
 number of electron     896.0000395 magnetization 
 augmentation part      199.8213789 magnetization 

  free energy =  -0.143543186520E+04  energy without entropy=  -0.143545311664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5993: real time    3.5996
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7305: real time    3.7619

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7964310E-02  (-0.8569589E-02)
 number of electron     896.0000394 magnetization 
 augmentation part      199.8194703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0288  2.0288  1.8453  1.3335  1.3335  1.2431  1.2431  1.0873  1.0873  1.0000
  0.8972  0.8972  0.7948  0.7948  0.7847  0.5089  0.5089  0.5472  0.5472  0.4226
  0.4226  0.5858  0.5858  0.2525  0.5218  0.2764  0.3630  0.3630  0.4290  0.4290
  0.3439  0.3439  0.4016  0.4016  0.3922

  free energy =  -0.143543982951E+04  energy without entropy=  -0.143546119778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3793: real time    3.3797
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5188: real time    3.5400

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3494224E-03  (-0.4570655E-03)
 number of electron     896.0000394 magnetization 
 augmentation part      199.8200333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.0345  2.0345  1.8437  1.3452  1.3452  1.2253  1.2253  1.1350  1.1350  1.0007
  0.9086  0.9086  0.7873  0.7873  0.7953  0.5299  0.5299  0.6526  0.6526  0.4198
  0.4198  0.5024  0.5024  0.4755  0.4755  0.2545  0.2545  0.3213  0.3213  0.3988
  0.3988  0.3531  0.4292  0.4170  0.3901  0.3901

  free energy =  -0.143544017893E+04  energy without entropy=  -0.143546156599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0988
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1900: real time    2.1903
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2712: real time    2.3162

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2161432E-04  (-0.4623112E-04)
 number of electron     896.0000394 magnetization 
 augmentation part      199.8200333 magnetization 

  free energy =  -0.143544020054E+04  energy without entropy=  -0.143546169917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17023.18147-17181.51247-17431.40421    76.99732  -481.82989  -242.58307
  Hartree  2661.41492  2554.78924  2366.36456    11.43281  -437.55432  -167.12043
  E(xc)   -3993.59526 -3993.47451 -3993.92962    -2.81197    -1.73823     0.75753
  Local    2071.76686  2333.98295  2776.12852   -68.03972   932.76843   406.03497
  n-local -2683.01972 -2683.01972 -2683.01972     0.00000     0.00000     0.00000
  augment  1409.82866  1409.82866  1409.82866     0.00000     0.00000     0.00000
  Kinetic 10515.65944 10508.07435 10504.94986    -0.33611   -10.69801    -6.55745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.75805   -26.96297   -26.71342    17.24233     0.94799    -9.46844
  in kB     -11.90422   -19.15337   -18.97610    12.24823     0.67341    -6.72598
  external pressure =      -16.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.98 kB
  Total+kin.     7.639      -0.541      -1.169      12.443      -0.366      -5.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.44020054 eV

  energy  without entropy=    -1435.46169917  energy(sigma->0) =    -1435.44736675
 
 d Force =-0.8351913E-01[-0.224E+00, 0.571E-01]  d Energy =-0.8364156E-01 0.122E-03
 d Force = 0.1762784E+02[ 0.154E+02, 0.199E+02]  d Ewald  = 0.1762879E+02-0.949E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.440201  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.041513 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5280: real time    0.6145
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4633.88       4577.34

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2716: real time   15.5479


--------------------------------------- Iteration   2103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0704
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7269: real time    3.7276
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8604: real time    3.8895

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7623510E-01  (-0.5164855E-02)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8187318 magnetization 

  free energy =  -0.143536394383E+04  energy without entropy=  -0.143538722323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0693
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.5812: real time    3.5833
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7153: real time    3.7495

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7169658E-02  (-0.7780577E-02)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8192363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.0169  2.0169  1.7765  1.3752  1.3752  1.3006  1.3006  1.1594  1.1594  1.0120
  0.9664  0.8607  0.8607  0.7750  0.7750  0.6454  0.6454  0.5018  0.5018  0.5310
  0.5310  0.4488  0.4488  0.5571  0.5571  0.2599  0.3080  0.3080  0.5044  0.2985
  0.4759  0.4228  0.4228  0.4054  0.4054  0.3378  0.3575  0.3784

  free energy =  -0.143537111349E+04  energy without entropy=  -0.143539429384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3555: real time    3.3558
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4898: real time    3.5194

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3045816E-03  (-0.4083103E-03)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8194736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  1.9735  1.9735  1.8371  1.4776  1.4776  1.3368  1.3368  1.1701  1.1701  0.9856
  0.9717  0.7242  0.7242  0.8775  0.8775  0.8353  0.8353  0.5548  0.5548  0.5042
  0.5042  0.5888  0.5888  0.4051  0.4051  0.4587  0.4587  0.2517  0.3281  0.3281
  0.3933  0.3933  0.3148  0.3148  0.4590  0.4052  0.4052  0.3552  0.3929

  free energy =  -0.143537141807E+04  energy without entropy=  -0.143539472536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0715
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.1992: real time    2.1995
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2714: real time    2.2985

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2980980E-04  (-0.4319979E-04)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8194736 magnetization 

  free energy =  -0.143537144788E+04  energy without entropy=  -0.143539465901E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5542: real time    0.5543
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.83345-17180.90684-17432.94779    75.16988  -488.17379  -229.19545
  Hartree  2649.87621  2552.63916  2363.20737     8.43694  -440.15611  -157.85586
  E(xc)   -3993.60479 -3993.48786 -3993.86529    -2.94656    -1.73426     0.91843
  Local    2098.77067  2335.36921  2780.31982   -62.32678   941.65937   383.98164
  n-local -2682.78421 -2682.78421 -2682.78421     0.00000     0.00000     0.00000
  augment  1409.89378  1409.89378  1409.89378     0.00000     0.00000     0.00000
  Kinetic 10515.58595 10507.75933 10504.84002    -0.69940   -10.60218    -6.89820
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.72731   -27.14890   -26.96778    17.63408     0.99302    -9.04943
  in kB     -11.88238   -19.28545   -19.15678    12.52651     0.70540    -6.42834
  external pressure =      -16.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.88 kB
  Total+kin.     7.541      -0.569      -1.324      12.537      -0.349      -4.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.37144788 eV

  energy  without entropy=    -1435.39465901  energy(sigma->0) =    -1435.37918492
 
 d Force =-0.6866154E-01[-0.209E+00, 0.719E-01]  d Energy =-0.6875267E-01 0.911E-04
 d Force = 0.1658916E+02[ 0.143E+02, 0.189E+02]  d Ewald  = 0.1658983E+02-0.671E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.371448  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.972760 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5329: real time    0.5940
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4634.30       4578.33

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2965: real time   15.5633


--------------------------------------- Iteration   2104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0660
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7063: real time    3.7067
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8652

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6235042E-01  (-0.5632824E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.8181899 magnetization 

  free energy =  -0.143530906765E+04  energy without entropy=  -0.143533384452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0749
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5713: real time    3.5717
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7103: real time    3.7425

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7975398E-02  (-0.8538072E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.8149740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.0234  1.9885  1.9885  1.4389  1.4389  1.2185  1.2185  1.0359  1.0359  1.0578
  1.0005  0.8069  0.8069  0.7609  0.7609  0.7355  0.4874  0.4874  0.5526  0.5526
  0.4537  0.4537  0.2483  0.2483  0.5087  0.4247  0.4247  0.3064  0.3746  0.3746
  0.4214  0.4214  0.3692  0.3692  0.3878  0.3878

  free energy =  -0.143531704304E+04  energy without entropy=  -0.143534207510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0659
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3536: real time    3.3541
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4862: real time    3.5156

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3549068E-03  (-0.4521350E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.8158682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  2.1108  1.9388  1.9388  1.4481  1.4481  1.3265  1.0988  1.0988  1.0264  1.0264
  0.9979  0.8088  0.8088  0.7754  0.7754  0.7619  0.6034  0.6034  0.5288  0.5288
  0.1972  0.3806  0.3806  0.4806  0.4806  0.2562  0.4353  0.4353  0.3102  0.3689
  0.3689  0.4175  0.4175  0.4295  0.3668  0.3861  0.3861

  free energy =  -0.143531739795E+04  energy without entropy=  -0.143534239655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0643
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2013: real time    2.2016
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2725: real time    2.2934

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2617176E-04  (-0.5280971E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.8158682 magnetization 

  free energy =  -0.143531742412E+04  energy without entropy=  -0.143534251828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.07402-17179.76956-17433.26978    71.60346  -494.63604  -215.92153
  Hartree  2637.83428  2551.03861  2361.27483     4.67490  -442.79267  -148.80985
  E(xc)   -3993.58912 -3993.49264 -3993.77796    -3.04749    -1.70799     1.06432
  Local    2126.84820  2335.59953  2781.95748   -54.33108   950.60429   362.28521
  n-local -2682.39661 -2682.39661 -2682.39661     0.00000     0.00000     0.00000
  augment  1409.95451  1409.95451  1409.95451     0.00000     0.00000     0.00000
  Kinetic 10515.31609 10507.44017 10504.61981    -1.03936   -10.50722    -7.20893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.73815   -27.25746   -27.26919    17.86043     0.96037    -8.59079
  in kB     -11.89008   -19.36256   -19.37089    12.68731     0.68221    -6.10254
  external pressure =      -16.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.79 kB
  Total+kin.     7.389      -0.531      -1.498      12.554      -0.339      -4.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.31742412 eV

  energy  without entropy=    -1435.34251828  energy(sigma->0) =    -1435.32578884
 
 d Force =-0.5370419E-01[-0.194E+00, 0.870E-01]  d Energy =-0.5402376E-01 0.320E-03
 d Force = 0.1542522E+02[ 0.131E+02, 0.177E+02]  d Ewald  = 0.1542556E+02-0.341E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.317424  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.918737 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5441: real time    0.6005
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4632.47       4578.47

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2813: real time   15.5066


--------------------------------------- Iteration   2105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7495: real time    3.7499
       DOS:  cpu time    0.0023: real time    0.0033
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8802: real time    3.9083

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4750646E-01  (-0.5450754E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8122184 magnetization 

  free energy =  -0.143526989149E+04  energy without entropy=  -0.143529710846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0832
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6184: real time    3.6187
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7493: real time    3.7989

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7468971E-02  (-0.8103491E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8114622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.1444  1.9080  1.9080  1.4665  1.4665  1.4355  0.9553  0.9553  1.1551  1.0338
  1.0338  1.0550  1.0063  0.8857  0.8857  0.7794  0.5401  0.5401  0.5832  0.5832
  0.4071  0.4071  0.5131  0.5131  0.5593  0.2336  0.2430  0.3594  0.3594  0.3330
  0.3330  0.4325  0.4325  0.4430  0.4430  0.3701  0.3701  0.4015  0.4015

  free energy =  -0.143527736046E+04  energy without entropy=  -0.143530459164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0733
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4672: real time    3.4675
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5974: real time    3.6363

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3514470E-03  (-0.4343899E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8119714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.0330  1.9310  1.9310  1.3322  1.3322  1.2986  0.9972  0.9972  1.1006  1.1006
  0.9450  0.9450  0.7366  0.7366  0.8411  0.6222  0.6222  0.4466  0.4466  0.4676
  0.4676  0.4652  0.4652  0.2644  0.2644  0.3394  0.3394  0.4373  0.4373  0.4009
  0.4009  0.3508  0.3508  0.3950  0.3621

  free energy =  -0.143527771191E+04  energy without entropy=  -0.143530478776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0719
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2016: real time    2.2018
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2661: real time    2.3020

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2957382E-04  (-0.4726201E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8119714 magnetization 

  free energy =  -0.143527774148E+04  energy without entropy=  -0.143530490757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5665: real time    0.5668
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.75366-17178.20822-17432.30620    66.29659  -501.20286  -202.97320
  Hartree  2625.86978  2549.89788  2360.51699     0.22783  -445.32895  -140.21412
  E(xc)   -3993.54972 -3993.48503 -3993.66960    -3.11063    -1.66184     1.19328
  Local    2155.27582  2334.89909  2781.10688   -44.14379   959.41730   341.34687
  n-local -2681.88017 -2681.88017 -2681.88017     0.00000     0.00000     0.00000
  augment  1410.03110  1410.03110  1410.03110     0.00000     0.00000     0.00000
  Kinetic 10514.90187 10507.11819 10504.32690    -1.33359   -10.43007    -7.47207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.73645   -27.25863   -27.50558    17.93642     0.79357    -8.11924
  in kB     -11.88888   -19.36339   -19.53881    12.74128     0.56372    -5.76757
  external pressure =      -16.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.73 kB
  Total+kin.     7.221      -0.408      -1.609      12.510      -0.379      -3.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.27774148 eV

  energy  without entropy=    -1435.30490757  energy(sigma->0) =    -1435.28679685
 
 d Force =-0.3929698E-01[-0.180E+00, 0.102E+00]  d Energy =-0.3968264E-01 0.386E-03
 d Force = 0.1415492E+02[ 0.118E+02, 0.165E+02]  d Ewald  = 0.1415492E+02 0.124E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.277741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.879054 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5382: real time    0.6008
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4631.62       4576.78

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4581: real time   15.7525


--------------------------------------- Iteration   2106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0696
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7286: real time    3.7289
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8579: real time    3.8877

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3260781E-01  (-0.4626320E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8081191 magnetization 

  free energy =  -0.143524510410E+04  energy without entropy=  -0.143527494251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0687
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6312: real time    3.6315
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7610: real time    3.7942

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6340337E-02  (-0.7004086E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8043081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.0846  1.9992  1.9992  1.3359  1.3359  1.1980  1.1980  1.1155  1.0028  1.0028
  0.9437  0.9437  0.8617  0.8617  0.6697  0.6697  0.7349  0.5004  0.5004  0.5281
  0.5281  0.4225  0.4225  0.2628  0.3137  0.3137  0.3494  0.3494  0.4511  0.4511
  0.4727  0.4727  0.3896  0.3896  0.3476  0.3598  0.3660

  free energy =  -0.143525144444E+04  energy without entropy=  -0.143528152590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3595: real time    3.3598
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4897: real time    3.5222

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2820502E-03  (-0.4067900E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8056801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  2.1176  2.0102  2.0102  1.4522  1.3536  1.3536  1.1379  1.1379  0.9998  0.9998
  1.0387  0.8915  0.8915  0.8141  0.8141  0.6601  0.6601  0.5204  0.5204  0.4898
  0.4898  0.4110  0.4110  0.5110  0.5110  0.2526  0.3193  0.3193  0.4469  0.4469
  0.3673  0.3673  0.3852  0.3852  0.3948  0.3326  0.3326  0.3586

  free energy =  -0.143525172649E+04  energy without entropy=  -0.143528169104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0791
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1867: real time    2.1869
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2654: real time    2.2939

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1888297E-04  (-0.4510124E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8056801 magnetization 

  free energy =  -0.143525174537E+04  energy without entropy=  -0.143528171134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.72488-17176.33063-17430.01253    59.27406  -507.86007  -190.54138
  Hartree  2613.56623  2549.19589  2360.72509    -5.11379  -447.67178  -132.00313
  E(xc)   -3993.49563 -3993.46858 -3993.55010    -3.13755    -1.59292     1.30558
  Local    2184.26628  2333.35135  2777.87988   -31.62805   968.02018   321.27738
  n-local -2681.28626 -2681.28626 -2681.28626     0.00000     0.00000     0.00000
  augment  1410.11517  1410.11517  1410.11517     0.00000     0.00000     0.00000
  Kinetic 10514.41128 10506.79470 10503.99508    -1.54211   -10.39832    -7.65880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.77928   -27.25984   -27.76515    17.85256     0.49709    -7.62035
  in kB     -11.91930   -19.36425   -19.72320    12.68171     0.35311    -5.41318
  external pressure =      -17.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.67 kB
  Total+kin.     6.996      -0.278      -1.722      12.399      -0.466      -3.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.25174537 eV

  energy  without entropy=    -1435.28171134  energy(sigma->0) =    -1435.26173403
 
 d Force =-0.2576019E-01[-0.167E+00, 0.116E+00]  d Energy =-0.2599611E-01 0.236E-03
 d Force = 0.1280001E+02[ 0.105E+02, 0.151E+02]  d Ewald  = 0.1279967E+02 0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1923


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.251745  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.853058 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5400: real time    0.6582
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4631.06       4581.14

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.3372: real time   15.7477


--------------------------------------- Iteration   2107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.1199
    SETDIJ:  cpu time    0.0251: real time    0.0262
     EDDAV:  cpu time    3.7067: real time    3.7070
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8369: real time    3.9178

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2027907E-01  (-0.4151151E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.8008839 magnetization 

  free energy =  -0.143523144741E+04  energy without entropy=  -0.143526524985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0755
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6253: real time    3.6255
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7653: real time    3.7958

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6502517E-02  (-0.7102000E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7999967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  1.9260  1.9260  1.9297  1.9297  1.2336  1.2336  1.1036  1.1036  0.8386  0.8386
  0.8872  0.8872  0.8983  0.6662  0.6662  0.6578  0.6578  0.6163  0.5356  0.5356
  0.4374  0.4374  0.3926  0.3926  0.3410  0.3410  0.2728  0.4154  0.4154  0.3221
  0.3448  0.3448  0.3686  0.3686  0.4369

  free energy =  -0.143523794993E+04  energy without entropy=  -0.143527163074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4480: real time    3.4484
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5766: real time    3.6119

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2934146E-03  (-0.4131409E-03)
 number of electron     895.9999898 magnetization 
 augmentation part      199.8003026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  1.9818  1.9818  1.8556  1.8556  1.2513  1.2513  1.1334  1.1334  0.9257  0.9257
  0.9213  0.8427  0.8427  0.6390  0.6390  0.6977  0.6977  0.6693  0.4439  0.4439
  0.4960  0.4960  0.3901  0.3901  0.4872  0.3310  0.3310  0.2734  0.4314  0.4314
  0.3239  0.3239  0.4172  0.3733  0.3733  0.3529

  free energy =  -0.143523824334E+04  energy without entropy=  -0.143527212078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0680
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1022: real time    2.1024
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1658: real time    2.1978

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.3819514E-05  (-0.4797323E-04)
 number of electron     895.9999898 magnetization 
 augmentation part      199.8003026 magnetization 

  free energy =  -0.143523824716E+04  energy without entropy=  -0.143527201702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.84271-17174.23971-17426.36813    50.58717  -514.59050  -178.78965
  Hartree  2601.08690  2548.65190  2362.03362   -11.16759  -449.82167  -124.16158
  E(xc)   -3993.42804 -3993.44189 -3993.42055    -3.12533    -1.50455     1.40271
  Local    2213.53015  2331.37288  2772.18196   -17.00993   976.39548   302.21322
  n-local -2680.67936 -2680.67936 -2680.67936     0.00000     0.00000     0.00000
  augment  1410.21491  1410.21491  1410.21491     0.00000     0.00000     0.00000
  Kinetic 10513.89850 10506.45985 10503.65907    -1.65629   -10.40871    -7.76282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.85113   -27.29291   -28.00996    17.62803     0.07005    -7.09812
  in kB     -11.97034   -19.38774   -19.89711    12.52222     0.04976    -5.04221
  external pressure =      -17.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.59 kB
  Total+kin.     6.729      -0.163      -1.808      12.236      -0.606      -2.904


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23824716 eV

  energy  without entropy=    -1435.27201702  energy(sigma->0) =    -1435.24950378
 
 d Force =-0.1331723E-01[-0.155E+00, 0.128E+00]  d Energy =-0.1349821E-01 0.181E-03
 d Force = 0.1138290E+02[ 0.906E+01, 0.137E+02]  d Ewald  = 0.1138221E+02 0.689E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.238247  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.839560 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5329: real time    0.5922
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4628.25       4580.02

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3047: real time   15.6702


--------------------------------------- Iteration   2108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0688
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6996: real time    3.7000
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8319: real time    3.8608

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9764584E-02  (-0.4102454E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7974695 magnetization 

  free energy =  -0.143522847876E+04  energy without entropy=  -0.143526679524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0691
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5782: real time    3.5787
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7132: real time    3.7462

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6264279E-02  (-0.6850988E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7922754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.0048  2.0048  1.8709  1.8709  1.3341  1.3341  1.1331  1.1331  1.0030  1.0030
  0.9897  0.8697  0.8697  0.7915  0.7915  0.6205  0.6205  0.6446  0.5641  0.5641
  0.4567  0.4567  0.5253  0.3904  0.3904  0.4135  0.4135  0.2755  0.2755  0.4766
  0.4192  0.4192  0.3126  0.4109  0.3480  0.3480  0.3736  0.3558

  free energy =  -0.143523474304E+04  energy without entropy=  -0.143527305443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0651
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3595: real time    3.3599
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5006: real time    3.5213

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2788703E-03  (-0.3832787E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7926106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0101  2.0101  1.9616  1.9616  1.3062  1.3062  1.2627  1.2627  1.0701  1.0701
  0.8246  0.8246  0.9415  0.8674  0.8674  0.6111  0.6111  0.6164  0.6164  0.6509
  0.4570  0.4570  0.4587  0.4587  0.2952  0.2952  0.5072  0.5072  0.3852  0.3852
  0.2753  0.4091  0.4091  0.3311  0.3311  0.3731  0.3731  0.3829  0.4131

  free energy =  -0.143523502191E+04  energy without entropy=  -0.143527351338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0646
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.0706: real time    2.0709
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1423: real time    2.1638

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2231931E-04  (-0.4467767E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7926106 magnetization 

  free energy =  -0.143523504423E+04  energy without entropy=  -0.143527349688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.96407-17172.03554-17421.37475    40.31440  -521.37020  -167.85186
  Hartree  2588.63802  2548.55716  2364.60321   -17.74263  -451.88869  -116.86401
  E(xc)   -3993.35763 -3993.41721 -3993.28517    -3.07404    -1.39526     1.48431
  Local    2242.73001  2328.74147  2763.86148    -0.59285   984.65810   284.42351
  n-local -2680.02085 -2680.02085 -2680.02085     0.00000     0.00000     0.00000
  augment  1410.30256  1410.30256  1410.30256     0.00000     0.00000     0.00000
  Kinetic 10513.39590 10506.11220 10503.29562    -1.67490   -10.45245    -7.77193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.90754   -27.39168   -28.24936    17.22999    -0.44849    -6.57997
  in kB     -12.01041   -19.45790   -20.06717    12.23946    -0.31859    -4.67414
  external pressure =      -17.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.50 kB
  Total+kin.     6.453      -0.092      -1.875      11.996      -0.775      -2.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23504423 eV

  energy  without entropy=    -1435.27349688  energy(sigma->0) =    -1435.24786178
 
 d Force =-0.2970339E-02[-0.146E+00, 0.140E+00]  d Energy =-0.3202935E-02 0.233E-03
 d Force = 0.9925281E+01[ 0.761E+01, 0.122E+02]  d Ewald  = 0.9924246E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.235044  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.836357 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5322: real time    0.5938
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4627.41       4580.30

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.1303: real time   15.3602


--------------------------------------- Iteration   2109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7285: real time    3.7289
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    3.8872

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2099500E-02  (-0.4565306E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7863080 magnetization 

  free energy =  -0.143523292241E+04  energy without entropy=  -0.143527597889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.2068
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5720: real time    3.5724
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7105: real time    3.8753

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6606629E-02  (-0.7216352E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7858703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.0603  2.0603  1.9825  1.9825  1.3973  1.3973  1.2037  1.2037  1.0104  1.0104
  0.8772  0.8772  0.6940  0.6940  0.5786  0.5786  0.6673  0.5958  0.5958  0.4581
  0.4581  0.2978  0.2978  0.4375  0.4375  0.3641  0.3641  0.3142  0.3237  0.3868
  0.3868  0.4152  0.4152  0.4196  0.3731  0.3640

  free energy =  -0.143523952904E+04  energy without entropy=  -0.143528276659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0641
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4464: real time    3.4468
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5866: real time    3.6070

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2968804E-03  (-0.4248551E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7855175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.0149  2.0149  2.0921  2.0678  1.4168  1.4168  1.2037  1.2037  1.0978  1.0978
  0.8423  0.8423  0.7229  0.7229  0.6470  0.6470  0.5182  0.5182  0.6194  0.6194
  0.3919  0.3919  0.4900  0.4900  0.3937  0.3937  0.2613  0.3186  0.3186  0.4216
  0.4216  0.4362  0.3404  0.3404  0.3712  0.3712  0.3729

  free energy =  -0.143523982592E+04  energy without entropy=  -0.143528297633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0683
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1139: real time    2.1141
       DOS:  cpu time    0.0020: real time    0.7551
    --------------------------------------------
      LOOP:  cpu time    2.1865: real time    2.9628

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2722210E-04  (-0.4903806E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7855175 magnetization 

  free energy =  -0.143523985314E+04  energy without entropy=  -0.143528299724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5595: real time    0.5596
    STRESS:  cpu time    0.2048: real time    0.2049
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.94705-17169.81203-17415.05862    28.55834  -528.16816  -157.82910
  Hartree  2576.53417  2548.90170  2368.24727   -25.11975  -454.13563  -110.14285
  E(xc)   -3993.27692 -3993.38729 -3993.14447    -2.98700    -1.27157     1.55175
  Local    2271.50127  2325.66163  2753.25083    17.83201   993.03080   268.06089
  n-local -2679.35027 -2679.35027 -2679.35027     0.00000     0.00000     0.00000
  augment  1410.40306  1410.40306  1410.40306     0.00000     0.00000     0.00000
  Kinetic 10512.91865 10505.74717 10502.95568    -1.58580   -10.52638    -7.67629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.84856   -27.46751   -28.32800    16.69779    -1.07094    -6.03561
  in kB     -11.96851   -19.51177   -20.12303    11.86141    -0.76075    -4.28744
  external pressure =      -17.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.47 kB
  Total+kin.     6.242      -0.004      -1.814      11.705      -0.988      -2.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23985314 eV

  energy  without entropy=    -1435.28299724  energy(sigma->0) =    -1435.25423451
 
 d Force = 0.4967665E-02[-0.138E+00, 0.148E+00]  d Energy = 0.4808912E-02 0.159E-03
 d Force = 0.8444475E+01[ 0.614E+01, 0.108E+02]  d Ewald  = 0.8443177E+01 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.239853  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.841166 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5214: real time    0.7885
    FEWALD:  cpu time    0.0087: real time    0.0087

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4623.47       4582.41

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2839: real time   16.9999


--------------------------------------- Iteration   2110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1546
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6965: real time    3.6969
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8243: real time    3.9446

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3935322E-02  (-0.3867885E-02)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7824539 magnetization 

  free energy =  -0.143524376124E+04  energy without entropy=  -0.143529032254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0719
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5900: real time    3.5903
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7224: real time    3.7566

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6341731E-02  (-0.6965689E-02)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7773260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.0585  2.0585  2.0735  2.0735  1.5086  1.4240  1.4240  1.1908  1.1908  1.2031
  0.8237  0.8237  0.7802  0.7802  0.7124  0.7124  0.6683  0.6683  0.5130  0.5130
  0.4504  0.4504  0.4910  0.4910  0.5127  0.3809  0.3809  0.3155  0.3155  0.2660
  0.4202  0.4202  0.4266  0.3237  0.3237  0.3720  0.3720  0.3666  0.3666

  free energy =  -0.143525010297E+04  energy without entropy=  -0.143529664068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0696
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3499: real time    3.3503
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4954: real time    3.5173

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2387172E-03  (-0.3876711E-03)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7782601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.0244  2.0244  1.9701  1.5726  1.5726  1.5900  1.4106  1.4106  0.8905  0.8905
  0.8401  0.8401  0.7470  0.7470  0.5258  0.5258  0.5413  0.5413  0.4454  0.4454
  0.4643  0.4643  0.3582  0.3582  0.2666  0.3837  0.3837  0.4805  0.4805  0.3157
  0.3157  0.4360  0.4360  0.3724  0.3724

  free energy =  -0.143525034169E+04  energy without entropy=  -0.143529691876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0626
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1300: real time    2.1302
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2020: real time    2.2204

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1661076E-04  (-0.4500748E-04)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7782601 magnetization 

  free energy =  -0.143525035830E+04  energy without entropy=  -0.143529699610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5524: real time    0.5526
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.64679-17167.65579-17407.47007    15.44377  -534.94530  -148.78882
  Hartree  2564.73353  2549.10256  2372.99938   -32.89757  -456.08446  -104.07755
  E(xc)   -3993.19517 -3993.35213 -3993.00258    -2.86493    -1.13400     1.60532
  Local    2299.61677  2322.73327  2740.20343    37.76058  1001.00834   253.27276
  n-local -2678.68424 -2678.68424 -2678.68424     0.00000     0.00000     0.00000
  augment  1410.49860  1410.49860  1410.49860     0.00000     0.00000     0.00000
  Kinetic 10512.50741 10505.33242 10502.65241    -1.41007   -10.62535    -7.47472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.80137   -27.65678   -28.43455    16.03178    -1.78077    -5.46301
  in kB     -11.93499   -19.64622   -20.19871    11.38831    -1.26499    -3.88069
  external pressure =      -17.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.42 kB
  Total+kin.     6.010       0.001      -1.759      11.358      -1.240      -1.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.25035830 eV

  energy  without entropy=    -1435.29699610  energy(sigma->0) =    -1435.26590423
 
 d Force = 0.1079289E-01[-0.133E+00, 0.154E+00]  d Energy = 0.1050516E-01 0.288E-03
 d Force = 0.6956085E+01[ 0.466E+01, 0.925E+01]  d Ewald  = 0.6954566E+01 0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.250358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.851671 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5324: real time    0.5851
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4623.33       4584.80

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.1895: real time   15.5102


--------------------------------------- Iteration   2111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7649: real time    3.7652
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8916: real time    3.9213

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7869782E-02  (-0.3512501E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7728809 magnetization 

  free energy =  -0.143525821147E+04  energy without entropy=  -0.143530595120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6506: real time    3.6510
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7912: real time    3.8128

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6081115E-02  (-0.6675780E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7687500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0501  2.0501  1.9912  1.5770  1.5770  1.6034  1.3419  1.3419  1.1851  0.9364
  0.9364  0.8875  0.7558  0.7558  0.5275  0.5275  0.6235  0.6235  0.5586  0.5586
  0.4576  0.4576  0.2123  0.3598  0.3598  0.4409  0.4409  0.3853  0.3853  0.4557
  0.3024  0.4004  0.4004  0.3621  0.3621  0.3895  0.3520

  free energy =  -0.143526429259E+04  energy without entropy=  -0.143531209613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4118: real time    3.4121
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5494: real time    3.5682

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2457884E-03  (-0.3910352E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7693889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.0272  2.0117  2.0117  1.5482  1.5482  1.5783  1.3762  1.3762  1.1162  1.1162
  0.8409  0.8409  0.8160  0.8160  0.7172  0.7172  0.5221  0.5221  0.5370  0.5370
  0.4718  0.4718  0.2394  0.3405  0.3405  0.4225  0.4225  0.4565  0.3169  0.3169
  0.3732  0.3732  0.4169  0.4169  0.4037  0.4037  0.3544  0.3952

  free energy =  -0.143526453837E+04  energy without entropy=  -0.143531238854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0637
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.1672: real time    2.1674
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2295: real time    2.2588

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2293527E-04  (-0.4437688E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7693889 magnetization 

  free energy =  -0.143526456131E+04  energy without entropy=  -0.143531243296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5568: real time    0.5576
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.92076-17165.64662-17398.67797     1.11521  -541.65318  -140.76614
  Hartree  2553.17444  2549.83664  2378.64434   -41.20190  -458.08561   -98.58759
  E(xc)   -3993.11128 -3993.31106 -3992.85201    -2.71550    -0.98117     1.64886
  Local    2327.05482  2319.40624  2725.11709    59.19044  1008.94208   240.00250
  n-local -2677.99884 -2677.99884 -2677.99884     0.00000     0.00000     0.00000
  augment  1410.60115  1410.60115  1410.60115     0.00000     0.00000     0.00000
  Kinetic 10512.14273 10504.82973 10502.32168    -1.15544   -10.77122    -7.17303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.68923   -27.91424   -28.47605    15.23281    -2.54910    -4.87540
  in kB     -11.85533   -19.82911   -20.22819    10.82075    -1.81078    -3.46328
  external pressure =      -17.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.37 kB
  Total+kin.     5.817      -0.048      -1.646      10.951      -1.516      -1.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26456131 eV

  energy  without entropy=    -1435.31243296  energy(sigma->0) =    -1435.28051852
 
 d Force = 0.1467454E-01[-0.129E+00, 0.158E+00]  d Energy = 0.1420301E-01 0.472E-03
 d Force = 0.5474735E+01[ 0.319E+01, 0.776E+01]  d Ewald  = 0.5473033E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.264561  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.865874 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5317: real time    0.5858
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4628.25       4588.03

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4152: real time   15.7074


--------------------------------------- Iteration   2112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0756
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7277: real time    3.7282
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8546: real time    3.8953

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1005274E-01  (-0.3528160E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7655763 magnetization 

  free energy =  -0.143527459112E+04  energy without entropy=  -0.143532047842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0653
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6442: real time    3.6445
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0608
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7747: real time    3.8066

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6293662E-02  (-0.6844103E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7614886 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.0138  1.9749  1.9749  1.6145  1.6145  1.3632  1.3197  1.3197  1.0753  0.9677
  0.9677  0.7755  0.7755  0.5208  0.5208  0.5704  0.5704  0.4753  0.4753  0.5596
  0.5596  0.2270  0.4043  0.4043  0.4824  0.4029  0.4029  0.4214  0.4214  0.3435
  0.3435  0.4337  0.3247  0.3247  0.3565

  free energy =  -0.143528088478E+04  energy without entropy=  -0.143532687319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.4124: real time    3.4127
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5485: real time    3.5683

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2557435E-03  (-0.4011624E-03)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7624231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0143  1.9757  1.9757  1.5844  1.5844  1.3314  1.3314  1.2749  1.1470  1.0165
  1.0165  0.7892  0.7892  0.5187  0.5187  0.7224  0.5754  0.5754  0.2222  0.4123
  0.4123  0.4838  0.4838  0.4494  0.4494  0.5247  0.3213  0.3213  0.4874  0.4163
  0.4163  0.3313  0.3313  0.3482  0.3723  0.4410

  free energy =  -0.143528114052E+04  energy without entropy=  -0.143532716099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0652
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.1312: real time    2.1314
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2029: real time    2.2249

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1887421E-04  (-0.4591502E-04)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7624231 magnetization 

  free energy =  -0.143528115940E+04  energy without entropy=  -0.143532718012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.62987-17163.85484-17388.76915   -14.26788  -548.23571  -133.76332
  Hartree  2541.89204  2550.22550  2385.59763   -49.96323  -459.86443   -93.76062
  E(xc)   -3993.01617 -3993.25306 -3992.69134    -2.53682    -0.81726     1.68191
  Local    2353.63638  2316.62306  2707.59175    81.94713  1016.50350   228.37892
  n-local -2677.30368 -2677.30368 -2677.30368     0.00000     0.00000     0.00000
  augment  1410.71907  1410.71907  1410.71907     0.00000     0.00000     0.00000
  Kinetic 10511.86272 10504.25276 10502.04991    -0.85045   -10.96589    -6.79135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.47098   -28.22268   -28.43729    14.32876    -3.37980    -4.25445
  in kB     -11.70030   -20.04821   -20.20067    10.17855    -2.40087    -3.02218
  external pressure =      -17.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.36 kB
  Total+kin.     5.697      -0.143      -1.466      10.497      -1.826      -0.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28115940 eV

  energy  without entropy=    -1435.32718012  energy(sigma->0) =    -1435.29649964
 
 d Force = 0.1706454E-01[-0.126E+00, 0.160E+00]  d Energy = 0.1659809E-01 0.466E-03
 d Force = 0.4010232E+01[ 0.174E+01, 0.628E+01]  d Ewald  = 0.4008457E+01 0.177E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.281159  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.882472 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5201: real time    0.5813
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4627.83       4590.42

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3177: real time   15.5726


--------------------------------------- Iteration   2113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0702
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7254: real time    3.7273
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.8863

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1192076E-01  (-0.3261201E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.7581229 magnetization 

  free energy =  -0.143529306128E+04  energy without entropy=  -0.143533378669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0660
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6205: real time    3.6208
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7495: real time    3.7812

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6210517E-02  (-0.6823151E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7538391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.0343  1.9534  1.9534  1.6163  1.6163  1.4936  1.2924  1.2924  1.1016  1.1016
  0.9784  0.7183  0.7183  0.7567  0.7567  0.5279  0.5279  0.5614  0.5614  0.3892
  0.3892  0.5622  0.5622  0.4799  0.4799  0.2516  0.2516  0.3887  0.3887  0.3425
  0.3425  0.3332  0.3332  0.4074  0.4074  0.4911  0.4525  0.4272

  free energy =  -0.143529927180E+04  energy without entropy=  -0.143534010140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0673
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3569: real time    3.3572
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4920: real time    3.5192

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2584815E-03  (-0.3945858E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7540502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.0324  1.9603  1.9603  1.5543  1.5543  1.5494  1.3683  1.3683  1.0944  1.0944
  0.9648  0.8185  0.8185  0.7699  0.7699  0.5215  0.5215  0.5723  0.5723  0.5575
  0.5575  0.4852  0.4852  0.3842  0.3842  0.5241  0.2671  0.2671  0.3904  0.3904
  0.3447  0.3447  0.4369  0.3912  0.3912  0.3413  0.3992  0.3666  0.3666

  free energy =  -0.143529953028E+04  energy without entropy=  -0.143534034707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0636
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1251: real time    2.1253
       DOS:  cpu time    0.0022: real time    1.5611
    --------------------------------------------
      LOOP:  cpu time    2.1957: real time    3.7752

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2586773E-04  (-0.4587913E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7540502 magnetization 

  free energy =  -0.143529955615E+04  energy without entropy=  -0.143534039332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.1270: real time    0.1270
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.63713-17162.34084-17377.84233   -30.53410  -554.62885  -127.75395
  Hartree  2531.15653  2551.02718  2393.35494   -59.09902  -461.62819   -89.63972
  E(xc)   -3992.90996 -3993.18812 -3992.52641    -2.33092    -0.64897     1.70098
  Local    2379.00050  2313.70997  2688.27422   105.84601  1023.85581   218.39044
  n-local -2676.59600 -2676.59600 -2676.59600     0.00000     0.00000     0.00000
  augment  1410.84079  1410.84079  1410.84079     0.00000     0.00000     0.00000
  Kinetic 10511.57197 10503.56923 10501.74228    -0.52775   -11.20112    -6.32728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.20478   -28.60926   -28.38398    13.35422    -4.25132    -3.62953
  in kB     -11.51120   -20.32282   -20.16279     9.48628    -3.01996    -2.57827
  external pressure =      -17.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.35 kB
  Total+kin.     5.616      -0.305      -1.269      10.014      -2.162      -0.382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.29955615 eV

  energy  without entropy=    -1435.34039332  energy(sigma->0) =    -1435.31316854
 
 d Force = 0.1879410E-01[-0.124E+00, 0.162E+00]  d Energy = 0.1839675E-01 0.397E-03
 d Force = 0.2568394E+01[ 0.310E+00, 0.483E+01]  d Ewald  = 0.2566608E+01 0.179E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1156


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.299556  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.900869 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5182: real time    0.6927
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4627.41       4592.11

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2663: real time   17.3308


--------------------------------------- Iteration   2114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0663
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7222: real time    3.7226
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8511: real time    3.8804

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1314010E-01  (-0.3717384E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7519970 magnetization 

  free energy =  -0.143531267038E+04  energy without entropy=  -0.143534528806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0780
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6177: real time    3.6182
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7561: real time    3.7888

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6831424E-02  (-0.7423764E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7470077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  2.0515  2.0515  1.6825  1.6825  1.5807  1.5807  1.1683  1.1683  1.1252  1.1252
  0.8419  0.8419  0.6995  0.6357  0.6357  0.4749  0.4749  0.3428  0.3428  0.5712
  0.5712  0.2450  0.2450  0.4731  0.4731  0.2796  0.3208  0.3208  0.4270  0.4270
  0.4713  0.4713  0.4432  0.3293  0.3567  0.3802

  free energy =  -0.143531950181E+04  energy without entropy=  -0.143535189180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0613
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.2939: real time    3.2943
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4268: real time    3.4517

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2914387E-03  (-0.4061877E-03)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7471471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.0536  2.0536  1.7364  1.7364  1.5578  1.5578  1.2501  1.2501  1.1342  1.1342
  0.8059  0.8059  0.6701  0.6701  0.7264  0.4764  0.4764  0.3444  0.3444  0.5800
  0.5800  0.5305  0.5305  0.2569  0.2569  0.3898  0.3898  0.2921  0.3220  0.3220
  0.4208  0.4208  0.3267  0.3656  0.4672  0.4373  0.4373

  free energy =  -0.143531979325E+04  energy without entropy=  -0.143535242093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2005: real time    2.2007
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2732: real time    2.2920

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2409743E-04  (-0.4556189E-04)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7471471 magnetization 

  free energy =  -0.143531981734E+04  energy without entropy=  -0.143535228197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0578
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5686: real time    0.5688
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.81212-17161.15213-17366.00708   -47.50676  -560.76297  -122.68649
  Hartree  2521.06953  2551.34545  2402.09722   -68.64952  -463.47084   -86.00223
  E(xc)   -3992.79147 -3993.11577 -3992.35602    -2.10386    -0.47994     1.71208
  Local    2402.87469  2311.58433  2667.05188   130.74157  1031.04426   209.80022
  n-local -2675.85770 -2675.85770 -2675.85770     0.00000     0.00000     0.00000
  augment  1410.94803  1410.94803  1410.94803     0.00000     0.00000     0.00000
  Kinetic 10511.30207 10502.80097 10501.40758    -0.19221   -11.48262    -5.82737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.89845   -29.07829   -28.34757    12.28922    -5.15212    -3.00379
  in kB     -11.29359   -20.65600   -20.13693     8.72975    -3.65985    -2.13377
  external pressure =      -17.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.32 kB
  Total+kin.     5.573      -0.542      -1.079       9.483      -2.523       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.31981734 eV

  energy  without entropy=    -1435.35228197  energy(sigma->0) =    -1435.33063889
 
 d Force = 0.2068811E-01[-0.121E+00, 0.163E+00]  d Energy = 0.2026119E-01 0.427E-03
 d Force = 0.1152934E+01[-0.109E+01, 0.340E+01]  d Ewald  = 0.1151230E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.319817  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.921130 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5260: real time    0.5872
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4628.25       4596.61

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2535: real time   15.4886


--------------------------------------- Iteration   2115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0668
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7018: real time    3.7023
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0021: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.8317: real time    3.8651

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1462498E-01  (-0.4852588E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7430308 magnetization 

  free energy =  -0.143533441823E+04  energy without entropy=  -0.143535561617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0627
    SETDIJ:  cpu time    0.0243: real time    0.0292
     EDDAV:  cpu time    3.5729: real time    3.5776
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7047: real time    3.7415

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7564372E-02  (-0.8247211E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7369820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.0887  2.0887  1.7270  1.7270  1.5442  1.5442  1.4174  1.4174  1.1453  1.1453
  0.8913  0.8913  0.7802  0.7802  0.7487  0.4778  0.4778  0.6135  0.6135  0.3632
  0.3632  0.5898  0.5898  0.4429  0.4429  0.5297  0.2568  0.3109  0.3109  0.4107
  0.4107  0.3251  0.3251  0.3346  0.3346  0.4329  0.4329  0.3756  0.4241

  free energy =  -0.143534198260E+04  energy without entropy=  -0.143536367542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0693
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.4976: real time    3.4980
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6399: real time    3.6639

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3379936E-03  (-0.4753865E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7383742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1075  2.1075  1.7780  1.7780  1.3238  1.3238  1.3229  1.3229  1.0897  1.0897
  0.9013  0.7790  0.7790  0.5995  0.5995  0.4826  0.4826  0.6138  0.6138  0.5700
  0.2812  0.2812  0.4251  0.4251  0.3540  0.3540  0.3032  0.3163  0.3163  0.4166
  0.4166  0.3914  0.3914  0.4007  0.3633

  free energy =  -0.143534232059E+04  energy without entropy=  -0.143536389289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0617
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    2.2461: real time    2.2463
       DOS:  cpu time    0.0020: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3173: real time    2.3364

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1882762E-04  (-0.5792219E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7383742 magnetization 

  free energy =  -0.143534233942E+04  energy without entropy=  -0.143536402623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.03227-17160.32349-17353.37777   -65.00703  -566.56578  -118.48712
  Hartree  2511.58486  2552.01030  2411.58361   -78.44551  -465.18656   -82.97498
  E(xc)   -3992.66606 -3993.04386 -3992.18225    -1.86283    -0.31303     1.71406
  Local    2425.18831  2309.48964  2644.27001   156.34422  1037.81060   202.68246
  n-local -2675.08692 -2675.08692 -2675.08692     0.00000     0.00000     0.00000
  augment  1411.04262  1411.04262  1411.04262     0.00000     0.00000     0.00000
  Kinetic 10511.00913 10501.97966 10500.97387     0.14398   -11.80730    -5.29510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.59181   -29.56354   -28.40830    11.17283    -6.06208    -2.36068
  in kB     -11.07577   -21.00070   -20.18007     7.93671    -4.30625    -1.67693
  external pressure =      -17.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.26 kB
  Total+kin.     5.547      -0.808      -0.956       8.923      -2.901       0.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.34233942 eV

  energy  without entropy=    -1435.36402623  energy(sigma->0) =    -1435.34956836
 
 d Force = 0.2310308E-01[-0.118E+00, 0.164E+00]  d Energy = 0.2252208E-01 0.581E-03
 d Force =-0.2362061E+00[-0.247E+01, 0.200E+01]  d Ewald  =-0.2377443E+00 0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.342339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.943652 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5323: real time    0.5916
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4627.12       4597.31

    ORTHCH:  cpu time    0.2496: real time    0.2496
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4274: real time   15.6849


--------------------------------------- Iteration   2116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0642
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7659: real time    3.7663
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8970: real time    3.9223

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1707582E-01  (-0.6246641E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7319712 magnetization 

  free energy =  -0.143535939642E+04  energy without entropy=  -0.143536885863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0671
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.5661: real time    3.5665
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7077: real time    3.7909

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8542154E-02  (-0.9175577E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7264200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.1344  2.1344  1.8074  1.8074  1.3327  1.3327  1.3835  1.3835  1.0392  1.0392
  1.0540  0.8263  0.8263  0.6503  0.6503  0.6506  0.6506  0.4843  0.4843  0.6013
  0.2860  0.2860  0.2676  0.5140  0.4733  0.4733  0.3326  0.3326  0.4203  0.4203
  0.3185  0.3185  0.3883  0.3883  0.3987  0.3809  0.3809

  free energy =  -0.143536793857E+04  energy without entropy=  -0.143537726501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1290
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5057: real time    3.5230
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6379: real time    3.6883

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3283699E-03  (-0.5141410E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7280935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.1610  2.1610  1.7924  1.7924  1.4886  1.4886  1.3515  1.3515  1.0574  1.0574
  0.9250  0.8278  0.8278  0.6764  0.6764  0.6748  0.6748  0.4951  0.4951  0.5604
  0.5604  0.4263  0.4263  0.2806  0.2806  0.3165  0.3165  0.2918  0.2918  0.4584
  0.4584  0.3457  0.3457  0.4130  0.4130  0.3851  0.3851  0.3876

  free energy =  -0.143536826694E+04  energy without entropy=  -0.143537747447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0956
    SETDIJ:  cpu time    0.0242: real time    0.0259
     EDDAV:  cpu time    2.1749: real time    2.1751
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2492: real time    2.2991

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2649376E-04  (-0.5128681E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7280935 magnetization 

  free energy =  -0.143536829343E+04  energy without entropy=  -0.143537745098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0631: real time    0.0631
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.18310-17159.87131-17340.07446   -82.85860  -571.96346  -115.06427
  Hartree  2502.68416  2552.35378  2421.75831   -88.45316  -466.57656   -80.56552
  E(xc)   -3992.52811 -3992.96594 -3992.00127    -1.60826    -0.15554     1.70847
  Local    2445.76502  2308.02551  2620.06939   182.49162  1043.87248   196.96238
  n-local -2674.29238 -2674.29238 -2674.29238     0.00000     0.00000     0.00000
  augment  1411.11227  1411.11227  1411.11227     0.00000     0.00000     0.00000
  Kinetic 10510.67823 10501.14953 10500.44916     0.45887   -12.14988    -4.76830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.39539   -30.12002   -28.61045    10.03047    -6.97295    -1.72725
  in kB     -10.93624   -21.39600   -20.32367     7.12523    -4.95330    -1.22697
  external pressure =      -17.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.13 kB
  Total+kin.     5.465      -1.145      -0.934       8.348      -3.297       0.744


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.36829343 eV

  energy  without entropy=    -1435.37745098  energy(sigma->0) =    -1435.37134595
 
 d Force = 0.2621847E-01[-0.113E+00, 0.166E+00]  d Energy = 0.2595401E-01 0.264E-03
 d Force =-0.1603378E+01[-0.383E+01, 0.626E+00]  d Ewald  =-0.1604683E+01 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.368293  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.969606 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5326: real time    0.6308
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4624.17       4598.16

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4428: real time   15.8240


--------------------------------------- Iteration   2117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7227: real time    3.7232
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.8804

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2164317E-01  (-0.5214426E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7213920 magnetization 

  free energy =  -0.143538991011E+04  energy without entropy=  -0.143538551968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5716: real time    3.5721
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7125: real time    3.7367

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8108855E-02  (-0.8730198E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7205414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.2464  1.9402  1.9402  1.6749  1.5755  1.5755  1.1905  1.1905  0.9419  0.9419
  0.8830  0.8830  0.8047  0.8047  0.6785  0.4718  0.4718  0.5127  0.5127  0.5739
  0.2916  0.2916  0.5034  0.4791  0.4791  0.3712  0.3712  0.2907  0.2907  0.3132
  0.3570  0.3570  0.4077  0.4077  0.3998

  free energy =  -0.143539801896E+04  energy without entropy=  -0.143539408876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3719: real time    3.3723
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0070: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time    3.5151: real time    3.5572

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3569027E-03  (-0.4865578E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7201967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2486  1.9120  1.9120  1.8631  1.5531  1.5531  1.2460  1.1651  0.9396  0.9396
  0.9680  0.9680  0.8056  0.8056  0.7940  0.4623  0.4623  0.5934  0.5348  0.5348
  0.2971  0.2971  0.4958  0.4462  0.4462  0.2873  0.2942  0.2942  0.4089  0.4089
  0.3952  0.3952  0.3524  0.3524  0.4290  0.3927

  free energy =  -0.143539837587E+04  energy without entropy=  -0.143539422439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0842
    SETDIJ:  cpu time    0.0244: real time    0.0253
     EDDAV:  cpu time    2.3007: real time    2.3010
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3631: real time    2.4129

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1000254E-04  (-0.5761775E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7201967 magnetization 

  free energy =  -0.143539838587E+04  energy without entropy=  -0.143539436882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5659: real time    0.5660
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.16294-17159.79418-17326.21911  -100.88854  -576.88160  -112.31422
  Hartree  2494.56315  2552.69274  2432.72942   -98.66450  -467.96136   -78.66043
  E(xc)   -3992.35949 -3992.86840 -3991.79292    -1.34415    -0.01303     1.69095
  Local    2464.41414  2306.98378  2594.61846   209.04399  1049.50958   192.42405
  n-local -2673.52403 -2673.52403 -2673.52403     0.00000     0.00000     0.00000
  augment  1411.20910  1411.20910  1411.20910     0.00000     0.00000     0.00000
  Kinetic 10510.28666 10500.37520 10499.82028     0.75457   -12.49648    -4.25558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.20489   -30.55726   -28.79029     8.90138    -7.84289    -1.11523
  in kB     -10.80092   -21.70660   -20.45142     6.32317    -5.57126    -0.79221
  external pressure =      -17.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.03 kB
  Total+kin.     5.405      -1.420      -0.900       7.779      -3.687       1.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.39838587 eV

  energy  without entropy=    -1435.39436882  energy(sigma->0) =    -1435.39704685
 
 d Force = 0.3050598E-01[-0.108E+00, 0.169E+00]  d Energy = 0.3009243E-01 0.414E-03
 d Force =-0.2951036E+01[-0.518E+01,-0.725E+00]  d Ewald  =-0.2952073E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.398386  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.999698 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5368: real time    0.6047
    FEWALD:  cpu time    0.0080: real time    0.0085

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4621.50       4596.75

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4113: real time   15.7133


--------------------------------------- Iteration   2118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0664
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7262: real time    3.7265
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8628: real time    3.8853

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2714544E-01  (-0.5300428E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7194097 magnetization 

  free energy =  -0.143542552130E+04  energy without entropy=  -0.143540843798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1081
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5997: real time    3.6000
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7336: real time    3.8042

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7444831E-02  (-0.8175386E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7100976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2637  1.9444  1.9444  1.9219  1.5792  1.5792  1.2491  1.0460  1.0460  1.0931
  0.9716  0.9716  0.8652  0.8652  0.7938  0.6388  0.6388  0.4503  0.4503  0.5972
  0.4882  0.4882  0.3006  0.3006  0.4869  0.4683  0.4683  0.3814  0.3814  0.3985
  0.3985  0.3056  0.3056  0.3115  0.3676  0.3676  0.3775  0.3775

  free energy =  -0.143543296613E+04  energy without entropy=  -0.143541579977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4288: real time    3.4292
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5618: real time    3.5961

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2921801E-03  (-0.4781374E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7120113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2466  2.0241  1.9156  1.9156  1.6042  1.6042  1.2089  1.2089  1.0790  1.0790
  1.0188  1.0188  0.8775  0.8775  0.7124  0.7124  0.7433  0.4576  0.4576  0.6046
  0.4774  0.4774  0.2958  0.2958  0.4960  0.4640  0.4640  0.4128  0.4128  0.3663
  0.3663  0.3542  0.3542  0.3108  0.3224  0.3224  0.4264  0.4264  0.3751

  free energy =  -0.143543325831E+04  energy without entropy=  -0.143541635336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0741
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2122: real time    2.2126
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2846: real time    2.3146

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1939671E-04  (-0.5650740E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7120113 magnetization 

  free energy =  -0.143543327771E+04  energy without entropy=  -0.143541613728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0635: real time    0.0635
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.88740-17160.07013-17311.93449  -118.93017  -581.24819  -110.12414
  Hartree  2487.14188  2553.13484  2444.20725  -108.98031  -469.10746   -77.33624
  E(xc)   -3992.17693 -3992.76432 -3991.56928    -1.07488     0.11271     1.66771
  Local    2481.07125  2306.19508  2568.23388   235.77967  1054.43319   189.07511
  n-local -2672.74753 -2672.74753 -2672.74753     0.00000     0.00000     0.00000
  augment  1411.29269  1411.29269  1411.29269     0.00000     0.00000     0.00000
  Kinetic 10509.79392 10499.70047 10499.08030     1.01015   -12.83486    -3.77848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.14359   -30.89037   -29.06866     7.80446    -8.64460    -0.49605
  in kB     -10.75737   -21.94322   -20.64916     5.54396    -6.14076    -0.35237
  external pressure =      -17.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.90 kB
  Total+kin.     5.285      -1.645      -0.943       7.224      -4.057       1.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.43327771 eV

  energy  without entropy=    -1435.41613728  energy(sigma->0) =    -1435.42756423
 
 d Force = 0.3566294E-01[-0.102E+00, 0.173E+00]  d Energy = 0.3489184E-01 0.771E-03
 d Force =-0.4283447E+01[-0.651E+01,-0.206E+01]  d Ewald  =-0.4284150E+01 0.702E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.433278  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.034590 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5338: real time    0.5839
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4620.52       4595.62

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3933: real time   15.6692


--------------------------------------- Iteration   2119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0680
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7080: real time    3.7084
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8355: real time    3.8659

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3255565E-01  (-0.5139082E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7060178 magnetization 

  free energy =  -0.143546581396E+04  energy without entropy=  -0.143543699931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0682
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6491: real time    3.6495
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8116

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7544481E-02  (-0.8204699E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6987361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1723  2.0315  1.8921  1.8921  1.4986  1.2579  1.2579  1.1577  1.1577  1.0952
  1.0952  1.0710  0.7579  0.7579  0.7546  0.5594  0.5594  0.4085  0.4085  0.4709
  0.4709  0.5239  0.4541  0.4541  0.2702  0.2935  0.2935  0.3299  0.3299  0.4024
  0.4024  0.4408  0.3685  0.3685  0.3862  0.3862

  free energy =  -0.143547335845E+04  energy without entropy=  -0.143544437497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0937
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4583: real time    3.4586
       DOS:  cpu time    0.0020: real time    0.0639
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time    3.5861: real time    3.7410

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.1646071E-03  (-0.5681248E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7016952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1581  1.9625  1.8990  1.8990  1.4926  1.2973  1.2973  1.1703  1.1703  1.0762
  1.0762  1.0489  0.8122  0.8122  0.7634  0.5925  0.5925  0.4678  0.4678  0.4367
  0.4367  0.4741  0.4741  0.2313  0.2753  0.2753  0.2932  0.2932  0.4958  0.3994
  0.3994  0.3415  0.3831  0.3831  0.4481  0.3912  0.3912

  free energy =  -0.143547352305E+04  energy without entropy=  -0.143544481212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0963
    SETDIJ:  cpu time    0.0260: real time    0.0327
     EDDAV:  cpu time    2.3568: real time    2.3588
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4242: real time    2.4685

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1723022E-04  (-0.6495510E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7016952 magnetization 

  free energy =  -0.143547354028E+04  energy without entropy=  -0.143544485493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5657: real time    0.5661
    STRESS:  cpu time    0.1990: real time    0.1991
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.28844-17160.65503-17297.34325  -136.82347  -584.99472  -108.37834
  Hartree  2480.71929  2553.45396  2456.11425  -119.41288  -470.24492   -76.45489
  E(xc)   -3991.98044 -3992.65038 -3991.33029    -0.80229     0.22112     1.63439
  Local    2495.34100  2305.81430  2541.09824   262.59714  1058.83264   186.60768
  n-local -2671.90848 -2671.90848 -2671.90848     0.00000     0.00000     0.00000
  augment  1411.37377  1411.37377  1411.37377     0.00000     0.00000     0.00000
  Kinetic 10509.16746 10499.10757 10498.23087     1.21964   -13.14581    -3.33325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.20732   -31.09576   -29.39636     6.77814    -9.33170     0.07559
  in kB     -10.80264   -22.08913   -20.88195     4.81491    -6.62885     0.05369
  external pressure =      -17.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.76 kB
  Total+kin.     5.111      -1.802      -1.032       6.707      -4.379       1.669


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.47354028 eV

  energy  without entropy=    -1435.44485493  energy(sigma->0) =    -1435.46397850
 
 d Force = 0.4094713E-01[-0.956E-01, 0.177E+00]  d Energy = 0.4026257E-01 0.685E-03
 d Force =-0.5604797E+01[-0.784E+01,-0.337E+01]  d Ewald  =-0.5605172E+01 0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.473540  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.074853 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5244: real time    0.5854
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36837.00 KBytes
  max/ min on nodes  :       4614.89       4589.72

    ORTHCH:  cpu time    0.2705: real time    0.2705
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5829: real time   16.0078


--------------------------------------- Iteration   2120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0667
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6936: real time    3.6940
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8224: real time    3.8502

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3781112E-01  (-0.4866106E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6982300 magnetization 

  free energy =  -0.143551133417E+04  energy without entropy=  -0.143547321864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6913: real time    3.6917
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8213: real time    3.8569

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7520091E-02  (-0.8178284E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6923628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1607  2.0997  1.8717  1.8717  1.5341  1.2755  1.2755  1.3160  1.3160  1.0345
  1.0345  1.0381  0.8172  0.8172  0.8273  0.7032  0.7032  0.4874  0.4874  0.5561
  0.5561  0.4012  0.4012  0.5085  0.4238  0.4238  0.2458  0.2458  0.2889  0.2889
  0.4633  0.3610  0.3610  0.4000  0.4000  0.3517  0.3517  0.3916  0.3916

  free energy =  -0.143551885427E+04  energy without entropy=  -0.143548126333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3483: real time    3.3486
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4779: real time    3.5142

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2662002E-03  (-0.4564952E-03)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6933331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.1863  2.1863  1.9779  1.4554  1.4053  1.4053  1.3043  1.3043  1.0100  0.8872
  0.8872  0.8708  0.6679  0.6679  0.6097  0.6097  0.5062  0.5062  0.3866  0.3866
  0.5037  0.5037  0.2507  0.2507  0.3863  0.3863  0.3136  0.3136  0.3203  0.4761
  0.4186  0.4186  0.4195  0.4195  0.3746

  free energy =  -0.143551912047E+04  energy without entropy=  -0.143548113135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0693
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2708: real time    2.2711
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3435: real time    2.3686

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2240462E-04  (-0.6038411E-04)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6933331 magnetization 

  free energy =  -0.143551914287E+04  energy without entropy=  -0.143548118074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.2044: real time    0.2045
    FORCOR:  cpu time    0.0632: real time    0.0716
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0081
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.31949-17161.48213-17282.56890  -154.41510  -588.05603  -106.96100
  Hartree  2474.98376  2553.58828  2468.63074  -129.79462  -471.19933   -75.77380
  E(xc)   -3991.76667 -3992.52004 -3991.06911    -0.52788     0.30534     1.58854
  Local    2507.56877  2305.89144  2513.21592   289.14784  1062.44699   184.65737
  n-local -2671.17316 -2671.17316 -2671.17316     0.00000     0.00000     0.00000
  augment  1411.45960  1411.45960  1411.45960     0.00000     0.00000     0.00000
  Kinetic 10508.43509 10498.65643 10497.35615     1.41263   -13.41245    -2.92621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.44358   -31.21105   -29.78023     5.82286    -9.91549     0.58490
  in kB     -10.97047   -22.17103   -21.15463     4.13632    -7.04355     0.41549
  external pressure =      -18.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.59 kB
  Total+kin.     4.851      -1.919      -1.174       6.225      -4.664       1.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.51914287 eV

  energy  without entropy=    -1435.48118074  energy(sigma->0) =    -1435.50648883
 
 d Force = 0.4627264E-01[-0.894E-01, 0.182E+00]  d Energy = 0.4560259E-01 0.670E-03
 d Force =-0.6916288E+01[-0.916E+01,-0.468E+01]  d Ewald  =-0.6916340E+01 0.517E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1273


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0341

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.519143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.120455 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5437: real time    0.7701
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4614.33       4591.41

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4398: real time   15.9775


--------------------------------------- Iteration   2121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0691
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7102: real time    3.7106
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8693

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4260928E-01  (-0.4989942E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6907350 magnetization 

  free energy =  -0.143556172975E+04  energy without entropy=  -0.143551732511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6475: real time    3.6478
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7864: real time    3.8099

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8084155E-02  (-0.8692489E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6828799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.2694  2.1761  1.9528  1.5803  1.5803  1.4672  1.2746  1.2746  0.9974  0.9974
  0.8961  0.8961  0.6557  0.6557  0.6766  0.6766  0.4667  0.4667  0.5469  0.5469
  0.4612  0.4612  0.3852  0.3852  0.5665  0.2648  0.2648  0.2583  0.3090  0.3254
  0.3872  0.3872  0.4548  0.4162  0.4162  0.4105  0.3731

  free energy =  -0.143556981390E+04  energy without entropy=  -0.143552547994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0675
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4987: real time    3.4991
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6360: real time    3.6602

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3280438E-03  (-0.4789727E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6859086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.2725  2.2725  1.9628  1.6443  1.6443  1.4885  1.3016  1.3016  0.9881  0.9881
  0.9124  0.9124  0.8155  0.7081  0.7081  0.5716  0.5716  0.5089  0.5089  0.5520
  0.5520  0.4605  0.4605  0.3713  0.3713  0.2518  0.2716  0.2716  0.4816  0.4816
  0.2850  0.3725  0.3725  0.3226  0.4087  0.4087  0.4066  0.4066

  free energy =  -0.143557014195E+04  energy without entropy=  -0.143552570028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0683
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    2.2373: real time    2.2376
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3013: real time    2.3344

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1472839E-04  (-0.5224335E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6859086 magnetization 

  free energy =  -0.143557015668E+04  energy without entropy=  -0.143552574885E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0634: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.95634-17162.46209-17267.73336  -171.55869  -590.37225  -105.75962
  Hartree  2470.38036  2553.95404  2481.51491  -140.29416  -471.81425   -75.46377
  E(xc)   -3991.53765 -3992.36696 -3990.78525    -0.25412     0.37165     1.53568
  Local    2517.33678  2306.02062  2485.03853   315.51395  1065.08943   183.31079
  n-local -2670.44478 -2670.44478 -2670.44478     0.00000     0.00000     0.00000
  augment  1411.56000  1411.56000  1411.56000     0.00000     0.00000     0.00000
  Kinetic 10507.60023 10498.28504 10496.45839     1.58482   -13.63654    -2.56679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.69289   -31.08561   -30.02304     4.99180   -10.36196     1.05630
  in kB     -11.14758   -22.08191   -21.32711     3.54597    -7.36070     0.75035
  external pressure =      -18.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.50 kB
  Total+kin.     4.622      -1.888      -1.233       5.811      -4.890       2.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57015668 eV

  energy  without entropy=    -1435.52574885  energy(sigma->0) =    -1435.55535407
 
 d Force = 0.5155985E-01[-0.833E-01, 0.186E+00]  d Energy = 0.5101381E-01 0.546E-03
 d Force =-0.8218703E+01[-0.105E+02,-0.597E+01]  d Ewald  =-0.8218483E+01-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.570157  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.171469 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5421: real time    0.6806
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4617.42       4590.84

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5302: real time   15.8615


--------------------------------------- Iteration   2122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0748
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.7093: real time    3.7096
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8398: real time    3.8758

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4819692E-01  (-0.4405417E-02)
 number of electron     895.9999625 magnetization 
 augmentation part      199.6849041 magnetization 

  free energy =  -0.143561833887E+04  energy without entropy=  -0.143557076515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6490: real time    3.6493
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8137

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7295798E-02  (-0.7991712E-02)
 number of electron     895.9999625 magnetization 
 augmentation part      199.6753852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.2352  2.0876  1.7689  1.7104  1.7104  1.5643  1.1527  1.1527  0.9646  0.9646
  0.8806  0.5260  0.5260  0.4392  0.4392  0.5861  0.5861  0.6879  0.6334  0.6334
  0.3462  0.3462  0.4762  0.4762  0.2588  0.2588  0.3144  0.3144  0.3794  0.3794
  0.3329  0.4848  0.4848  0.4246  0.4828

  free energy =  -0.143562563467E+04  energy without entropy=  -0.143557811776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0698
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5071: real time    3.5074
       DOS:  cpu time    0.0021: real time    0.0044
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6475: real time    3.6755

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3243236E-03  (-0.4948036E-03)
 number of electron     895.9999625 magnetization 
 augmentation part      199.6786509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.2989  2.0715  1.7163  1.7163  1.7237  1.6156  1.1745  1.1745  0.9680  0.9680
  0.8964  0.5707  0.5707  0.7069  0.7069  0.5758  0.5758  0.6567  0.4451  0.4451
  0.3285  0.3285  0.4590  0.4590  0.2592  0.2592  0.4746  0.4746  0.5095  0.4801
  0.3998  0.3998  0.3245  0.3245  0.3331  0.4125

  free energy =  -0.143562595899E+04  energy without entropy=  -0.143557849839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0776
    SETDIJ:  cpu time    0.0257: real time    0.0269
     EDDAV:  cpu time    2.3486: real time    2.3489
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4126: real time    2.4551

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1703098E-05  (-0.6904017E-04)
 number of electron     895.9999625 magnetization 
 augmentation part      199.6786509 magnetization 

  free energy =  -0.143562596069E+04  energy without entropy=  -0.143557844095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.19808-17163.48724-17252.95818  -188.11411  -591.88868  -104.66757
  Hartree  2466.73185  2554.64131  2494.61189  -150.58954  -472.24706   -75.49691
  E(xc)   -3991.31057 -3992.20315 -3990.49613     0.01444     0.41817     1.47412
  Local    2524.76953  2305.95671  2456.72264   341.23563  1066.91879   182.46034
  n-local -2669.74676 -2669.74676 -2669.74676     0.00000     0.00000     0.00000
  augment  1411.64281  1411.64281  1411.64281     0.00000     0.00000     0.00000
  Kinetic 10506.65822 10497.95466 10495.55812     1.76766   -13.81579    -2.24234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.08448   -30.87315   -30.29710     4.31408   -10.61456     1.52764
  in kB     -11.42574   -21.93099   -21.52179     3.06454    -7.54014     1.08517
  external pressure =      -18.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.39 kB
  Total+kin.     4.332      -1.816      -1.334       5.484      -5.019       2.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62596069 eV

  energy  without entropy=    -1435.57844095  energy(sigma->0) =    -1435.61012078
 
 d Force = 0.5610056E-01[-0.786E-01, 0.191E+00]  d Energy = 0.5580402E-01 0.297E-03
 d Force =-0.9508747E+01[-0.118E+02,-0.725E+01]  d Ewald  =-0.9508294E+01-0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1384


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.625961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.227273 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5508: real time    0.7511
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4617.42       4583.81

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6552: real time   16.1828


--------------------------------------- Iteration   2123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1323
    SETDIJ:  cpu time    0.0255: real time    0.0267
     EDDAV:  cpu time    3.7510: real time    3.7514
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9768

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4986082E-01  (-0.5155768E-02)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6757250 magnetization 

  free energy =  -0.143567581981E+04  energy without entropy=  -0.143562825398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0861
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6723: real time    3.6726
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8106: real time    3.8544

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8599855E-02  (-0.9360341E-02)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6701000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.2941  2.1422  1.7712  1.7712  1.7631  1.5092  1.2288  1.2288  1.0222  1.0222
  1.0354  0.8971  0.7371  0.7371  0.6113  0.6113  0.5535  0.5535  0.4358  0.4358
  0.4892  0.4892  0.2298  0.5632  0.3401  0.3401  0.4820  0.4820  0.3158  0.3158
  0.3127  0.4064  0.4064  0.3659  0.3659  0.4699  0.4470  0.4019

  free energy =  -0.143568441966E+04  energy without entropy=  -0.143563703065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4759: real time    3.4762
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6157: real time    3.6430

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2857999E-03  (-0.5584678E-03)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6694099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.2984  2.1209  1.7723  1.7611  1.7611  1.5270  1.2185  1.2185  1.0689  1.0035
  0.9009  0.9009  0.8747  0.8747  0.6781  0.6781  0.5905  0.5905  0.4584  0.4584
  0.5197  0.5197  0.2346  0.3478  0.3478  0.4586  0.4586  0.5175  0.4242  0.4242
  0.3147  0.3147  0.3486  0.3486  0.3682  0.3682  0.4626  0.4269  0.4105

  free energy =  -0.143568470546E+04  energy without entropy=  -0.143563743493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0658
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4673: real time    2.4675
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5309: real time    2.5615

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) : 0.1553397E-04  (-0.8446708E-04)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6694099 magnetization 

  free energy =  -0.143568468993E+04  energy without entropy=  -0.143563737691E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.06966-17164.43112-17238.36127  -203.94877  -592.55685  -103.58877
  Hartree  2463.64594  2555.28431  2507.98197  -160.76872  -472.31018   -75.64471
  E(xc)   -3991.10501 -3992.03951 -3990.21495     0.27333     0.44060     1.40337
  Local    2530.14600  2305.81979  2428.19684   366.24783  1067.62735   181.71496
  n-local -2669.06802 -2669.06802 -2669.06802     0.00000     0.00000     0.00000
  augment  1411.67023  1411.67023  1411.67023     0.00000     0.00000     0.00000
  Kinetic 10505.66520 10497.62451 10494.64748     1.95988   -13.93245    -1.96708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.74679   -30.77128   -30.77919     3.76356   -10.73153     1.91777
  in kB     -11.89622   -21.85863   -21.86425     2.67347    -7.62323     1.36231
  external pressure =      -18.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.15 kB
  Total+kin.     3.890      -1.841      -1.605       5.222      -5.091       2.417


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68468993 eV

  energy  without entropy=    -1435.63737691  energy(sigma->0) =    -1435.66891892
 
 d Force = 0.5891948E-01[-0.759E-01, 0.194E+00]  d Energy = 0.5872924E-01 0.190E-03
 d Force =-0.1078232E+02[-0.131E+02,-0.851E+01]  d Ewald  =-0.1078170E+02-0.619E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.684690  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.286003 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5293: real time    0.6111
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4617.14       4586.34

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.8072: real time   16.1565


--------------------------------------- Iteration   2124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0751
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7208: real time    3.7211
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8861

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4856559E-01  (-0.6679472E-02)
 number of electron     895.9999706 magnetization 
 augmentation part      199.6613817 magnetization 

  free energy =  -0.143573327105E+04  energy without entropy=  -0.143568881218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0742
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6473: real time    3.6477
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7792: real time    3.8166

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1038337E-01  (-0.1116893E-01)
 number of electron     895.9999706 magnetization 
 augmentation part      199.6572697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.2051  2.2051  1.7605  1.7605  1.6252  1.5155  1.3558  1.3558  0.9511  0.9511
  0.8484  0.8484  0.6607  0.6607  0.6121  0.6121  0.4501  0.4501  0.4951  0.4951
  0.5634  0.3624  0.3624  0.2583  0.2583  0.4734  0.4734  0.3192  0.3192  0.4130
  0.4130  0.4085  0.4085  0.3453  0.3797  0.3797

  free energy =  -0.143574365442E+04  energy without entropy=  -0.143569931715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0728
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4447: real time    3.4450
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0589: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5758: real time    3.6181

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4066307E-03  (-0.6586896E-03)
 number of electron     895.9999706 magnetization 
 augmentation part      199.6575147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.2064  2.2064  1.9205  1.7299  1.7299  1.5157  1.3468  1.3468  0.9693  0.9693
  0.7841  0.7841  0.5336  0.5336  0.6414  0.6414  0.6534  0.6534  0.4377  0.4377
  0.5975  0.4818  0.4818  0.2403  0.4943  0.4943  0.3165  0.3165  0.3031  0.3031
  0.4082  0.4082  0.3587  0.3587  0.3419  0.3843  0.3843

  free energy =  -0.143574406105E+04  energy without entropy=  -0.143569956017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1079
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4250: real time    2.4252
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4893: real time    2.5615

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3762821E-04  (-0.7947957E-04)
 number of electron     895.9999706 magnetization 
 augmentation part      199.6575147 magnetization 

  free energy =  -0.143574409868E+04  energy without entropy=  -0.143569967639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.61963-17165.15601-17224.05740  -218.93491  -592.33306  -102.43842
  Hartree  2461.37827  2556.27764  2521.41419  -170.46171  -472.21276   -76.05028
  E(xc)   -3990.91950 -3991.86855 -3989.93281     0.52082     0.45245     1.32307
  Local    2533.31420  2305.15903  2399.86224   390.05638  1067.50848   181.15234
  n-local -2668.40313 -2668.40313 -2668.40313     0.00000     0.00000     0.00000
  augment  1411.65607  1411.65607  1411.65607     0.00000     0.00000     0.00000
  Kinetic 10504.67902 10497.28699 10493.73466     2.16415   -14.01588    -1.70670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.54618   -30.67944   -31.35766     3.34473   -10.60076     2.28001
  in kB     -12.46407   -21.79339   -22.27517     2.37596    -7.53034     1.61962
  external pressure =      -18.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.16 kB
  Total+kin.     3.390      -1.888      -1.970       5.028      -5.026       2.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74409868 eV

  energy  without entropy=    -1435.69967639  energy(sigma->0) =    -1435.72929125
 
 d Force = 0.5980940E-01[-0.751E-01, 0.195E+00]  d Energy = 0.5940875E-01 0.401E-03
 d Force =-0.1202957E+02[-0.143E+02,-0.974E+01]  d Ewald  =-0.1202887E+02-0.693E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1198


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.744099  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.345411 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5397: real time    0.6073
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4615.45       4583.81

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6741: real time   16.0170


--------------------------------------- Iteration   2125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0710
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8197: real time    3.8201
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9498: real time    3.9808

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4508993E-01  (-0.8117540E-02)
 number of electron     895.9999835 magnetization 
 augmentation part      199.6504621 magnetization 

  free energy =  -0.143578915098E+04  energy without entropy=  -0.143574835042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6366: real time    3.6370
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.8023

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1238806E-01  (-0.1311197E-01)
 number of electron     895.9999835 magnetization 
 augmentation part      199.6474843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1463  2.1463  2.0204  1.7680  1.7680  1.5054  1.3121  1.3121  1.0191  1.0191
  0.9219  0.9219  0.7541  0.7541  0.5972  0.5972  0.6602  0.6602  0.4313  0.4313
  0.5837  0.5837  0.4837  0.4837  0.3235  0.3235  0.2685  0.2858  0.3181  0.3181
  0.3872  0.3872  0.4116  0.4116  0.4228  0.4228  0.3475  0.3893  0.3893

  free energy =  -0.143580153904E+04  energy without entropy=  -0.143576135318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0829
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4676: real time    3.4679
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6128: real time    3.6462

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5260768E-03  (-0.7324070E-03)
 number of electron     895.9999835 magnetization 
 augmentation part      199.6472914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1478  2.1478  1.8428  1.8428  1.3641  1.3641  1.1488  1.1488  0.9675  0.9675
  0.9136  0.9136  0.6626  0.6626  0.7866  0.7866  0.4309  0.4309  0.5267  0.5267
  0.4833  0.4833  0.4432  0.4432  0.2650  0.2650  0.3536  0.3536  0.2871  0.3314
  0.3314  0.3958  0.3958  0.4021  0.3732

  free energy =  -0.143580206511E+04  energy without entropy=  -0.143576137738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0679
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3974: real time    2.3976
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4685: real time    2.4938

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5906848E-04  (-0.8200180E-04)
 number of electron     895.9999835 magnetization 
 augmentation part      199.6472914 magnetization 

  free energy =  -0.143580212418E+04  energy without entropy=  -0.143576161212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.91927-17165.51820-17210.15909  -232.94875  -591.17991  -101.14572
  Hartree  2459.98412  2557.62059  2535.07401  -179.96264  -471.85619   -76.14797
  E(xc)   -3990.75350 -3991.68593 -3989.65185     0.75765     0.44656     1.23123
  Local    2534.45863  2303.94486  2371.80020   412.84121  1066.31547   180.07149
  n-local -2667.82565 -2667.82565 -2667.82565     0.00000     0.00000     0.00000
  augment  1411.62401  1411.62401  1411.62401     0.00000     0.00000     0.00000
  Kinetic 10503.77771 10496.97125 10492.86495     2.34004   -14.04686    -1.44976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.28542   -30.50055   -31.90490     3.02750   -10.32093     2.55927
  in kB     -12.98920   -21.66632   -22.66390     2.15061    -7.33155     1.81800
  external pressure =      -19.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.42 kB
  Total+kin.     2.969      -1.884      -2.341       4.879      -4.891       2.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.80212418 eV

  energy  without entropy=    -1435.76161212  energy(sigma->0) =    -1435.78862016
 
 d Force = 0.5850523E-01[-0.768E-01, 0.194E+00]  d Energy = 0.5802550E-01 0.480E-03
 d Force =-0.1323724E+02[-0.155E+02,-0.109E+02]  d Ewald  =-0.1323653E+02-0.701E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.802124  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.403437 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5384: real time    0.5964
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4616.16       4583.25

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7753: real time   16.0286


--------------------------------------- Iteration   2126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0687
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8525: real time    3.8529
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9834: real time    4.0122

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4102139E-01  (-0.7730761E-02)
 number of electron     895.9999969 magnetization 
 augmentation part      199.6433084 magnetization 

  free energy =  -0.143584308651E+04  energy without entropy=  -0.143580580839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0748
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6355: real time    3.6359
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7773: real time    3.8059

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1275386E-01  (-0.1351647E-01)
 number of electron     895.9999969 magnetization 
 augmentation part      199.6391943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.1180  2.0481  2.0481  1.8674  1.3423  1.3423  1.2250  1.1063  1.1063  1.0531
  1.0531  0.7889  0.7889  0.8707  0.7798  0.6524  0.6524  0.4414  0.4414  0.6248
  0.5081  0.5081  0.4529  0.4529  0.2793  0.2793  0.3727  0.3727  0.2896  0.4639
  0.4336  0.4336  0.3415  0.3415  0.3712  0.3712  0.3783

  free energy =  -0.143585584036E+04  energy without entropy=  -0.143581846649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0665
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6096: real time    3.6099
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7392: real time    3.7705

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6025868E-03  (-0.8372733E-03)
 number of electron     895.9999969 magnetization 
 augmentation part      199.6374288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2263  2.0337  2.0337  1.8595  1.4857  1.3572  1.3572  1.1707  1.1707  1.0090
  1.0090  0.7901  0.7901  0.8400  0.8400  0.7064  0.5710  0.5710  0.4404  0.4404
  0.5098  0.5098  0.4483  0.4483  0.4997  0.4997  0.2788  0.2788  0.2966  0.2966
  0.3630  0.3630  0.4031  0.4031  0.4056  0.3789  0.3698  0.3361

  free energy =  -0.143585644295E+04  energy without entropy=  -0.143581915184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0806
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.5083: real time    2.5085
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    2.6391: real time    2.6840

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1624331E-04  (-0.1058898E-03)
 number of electron     895.9999969 magnetization 
 augmentation part      199.6375000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.2232  2.0013  2.0013  1.7689  1.7689  1.3541  1.3541  1.1532  1.1532  1.0246
  1.0246  0.8044  0.8044  0.8434  0.8185  0.8185  0.6130  0.6130  0.4219  0.4219
  0.5745  0.5745  0.4986  0.4986  0.4550  0.4550  0.3280  0.3280  0.2744  0.2744
  0.2796  0.4086  0.4086  0.3495  0.3495  0.3309  0.4045  0.3739  0.3739

  free energy =  -0.143585645919E+04  energy without entropy=  -0.143581928219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2126(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0681
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    1.9782: real time    1.9784
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0423: real time    2.0745

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.7356735E-05  (-0.2183125E-04)
 number of electron     895.9999969 magnetization 
 augmentation part      199.6375000 magnetization 

  free energy =  -0.143585645184E+04  energy without entropy=  -0.143581918575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.05849-17165.37321-17196.77446  -245.87262  -589.06702   -99.65445
  Hartree  2459.30105  2559.35205  2548.56261  -189.14716  -470.97617   -76.54433
  E(xc)   -3990.60419 -3991.49208 -3989.36301     0.98226     0.43334     1.13797
  Local    2533.75485  2301.92819  2344.43489   434.36679  1063.78403   179.12836
  n-local -2667.29520 -2667.29520 -2667.29520     0.00000     0.00000     0.00000
  augment  1411.59488  1411.59488  1411.59488     0.00000     0.00000     0.00000
  Kinetic 10502.97910 10496.68559 10492.01172     2.47744   -14.05244    -1.22677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.95947   -30.23126   -32.46005     2.80672    -9.87825     2.84078
  in kB     -13.46801   -21.47502   -23.05826     1.99378    -7.01710     2.01797
  external pressure =      -19.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.65 kB
  Total+kin.     2.630      -1.820      -2.748       4.771      -4.673       2.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85645184 eV

  energy  without entropy=    -1435.81918575  energy(sigma->0) =    -1435.84402981
 
 d Force = 0.5464247E-01[-0.812E-01, 0.190E+00]  d Energy = 0.5432766E-01 0.315E-03
 d Force =-0.1439136E+02[-0.167E+02,-0.121E+02]  d Ewald  =-0.1439072E+02-0.637E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.856452  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.457764 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5459: real time    0.6141
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4614.33       4578.75

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   18.1695: real time   18.4940


--------------------------------------- Iteration   2127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7475: real time    3.7479
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8777: real time    3.9075

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3544683E-01  (-0.6375247E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6323899 magnetization 

  free energy =  -0.143589190602E+04  energy without entropy=  -0.143585566662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0771
     EDDAV:  cpu time    3.6767: real time    3.6931
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8156: real time    3.9107

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1194018E-01  (-0.1252556E-01)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6312773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.2168  1.9739  1.9739  1.9378  1.7254  1.2680  1.2680  1.1289  0.9641  0.9641
  0.7737  0.7737  0.8996  0.8012  0.8012  0.7663  0.4349  0.4349  0.4551  0.4551
  0.5567  0.5095  0.5095  0.4485  0.4485  0.3182  0.3182  0.2690  0.2906  0.4175
  0.4175  0.3591  0.3591  0.3564  0.3564  0.3814

  free energy =  -0.143590384620E+04  energy without entropy=  -0.143586783093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0662
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3623: real time    3.3626
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4930: real time    3.5238

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4570966E-03  (-0.6531473E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6307356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.2275  2.0001  2.0001  1.9000  1.7274  1.2750  1.2750  1.0989  1.0187  1.0187
  0.7934  0.7934  0.9245  0.8282  0.8282  0.7482  0.4344  0.4344  0.3467  0.3467
  0.4680  0.4680  0.5425  0.5425  0.4402  0.4402  0.2773  0.2773  0.4755  0.4755
  0.4084  0.4084  0.3370  0.3370  0.3697  0.3697  0.3623

  free energy =  -0.143590430329E+04  energy without entropy=  -0.143586822305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0710
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3705: real time    2.3708
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4354: real time    2.4704

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3336698E-04  (-0.7569740E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6307356 magnetization 

  free energy =  -0.143590433666E+04  energy without entropy=  -0.143586840041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.14688-17164.58370-17184.00398  -257.59305  -585.96813   -97.92723
  Hartree  2459.30862  2561.68935  2562.04064  -197.70601  -469.45957   -77.07456
  E(xc)   -3990.46614 -3991.28673 -3989.06143     1.19477     0.40927     1.03514
  Local    2531.45739  2298.84615  2317.82325   454.22662  1059.73583   178.06794
  n-local -2666.84452 -2666.84452 -2666.84452     0.00000     0.00000     0.00000
  augment  1411.58975  1411.58975  1411.58975     0.00000     0.00000     0.00000
  Kinetic 10502.29665 10496.48239 10491.17455     2.54806   -14.00230    -0.98129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43661   -29.73879   -32.91322     2.67039    -9.28490     3.12000
  in kB     -13.80696   -21.12519   -23.38018     1.89693    -6.59561     2.21632
  external pressure =      -19.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.75 kB
  Total+kin.     2.461      -1.599      -3.116       4.694      -4.377       2.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.90433666 eV

  energy  without entropy=    -1435.86840041  energy(sigma->0) =    -1435.89235791
 
 d Force = 0.4833888E-01[-0.881E-01, 0.185E+00]  d Energy = 0.4788482E-01 0.454E-03
 d Force =-0.1547268E+02[-0.178E+02,-0.132E+02]  d Ewald  =-0.1547217E+02-0.504E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.904337  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.505649 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5371: real time    0.6020
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4618.27       4576.64

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6110: real time   15.9320


--------------------------------------- Iteration   2128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0664
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8501: real time    3.8505
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9812: real time    4.0071

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2811180E-01  (-0.6930801E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6305769 magnetization 

  free energy =  -0.143593241509E+04  energy without entropy=  -0.143589510187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0733
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6842: real time    3.6845
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0083: real time    0.0773
    --------------------------------------------
      LOOP:  cpu time    3.8178: real time    3.9291

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1172018E-01  (-0.1231852E-01)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6236466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1398  1.9612  1.9612  2.0480  1.7159  1.3752  1.3752  1.1139  1.1139  1.1289
  0.7676  0.7676  0.7812  0.7812  0.8450  0.8158  0.8158  0.7719  0.4176  0.4176
  0.5164  0.5164  0.4213  0.4213  0.2369  0.5019  0.5019  0.3860  0.3860  0.2941
  0.2941  0.2923  0.3588  0.3588  0.4471  0.4075  0.3675  0.3675  0.3725

  free energy =  -0.143594413527E+04  energy without entropy=  -0.143590691415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0833
    SETDIJ:  cpu time    0.0265: real time    0.0749
     EDDAV:  cpu time    3.3751: real time    3.3754
       DOS:  cpu time    0.0022: real time    0.0054
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5074: real time    3.6006

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4196921E-03  (-0.6093897E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6256777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.1668  2.0575  1.9343  1.9343  1.7876  1.2357  1.2357  1.0257  1.0257  0.8136
  0.8136  0.9204  0.8388  0.8388  0.6736  0.6736  0.4095  0.4095  0.4264  0.4264
  0.5102  0.4658  0.4658  0.2357  0.4163  0.4163  0.4377  0.4377  0.2687  0.3059
  0.3059  0.3276  0.3830  0.3830  0.3642

  free energy =  -0.143594455497E+04  energy without entropy=  -0.143590731257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1224
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    2.3909: real time    2.3912
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4552: real time    2.5427

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3731690E-04  (-0.7120880E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6256777 magnetization 

  free energy =  -0.143594459228E+04  energy without entropy=  -0.143590742287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.31057-17163.02453-17171.93870  -268.00172  -581.86095   -95.94778
  Hartree  2460.12137  2564.62296  2575.30427  -205.97509  -467.76458   -77.40995
  E(xc)   -3990.35255 -3991.08135 -3988.75941     1.39165     0.37655     0.93177
  Local    2527.55929  2294.58264  2292.27259   472.62764  1054.59071   176.52839
  n-local -2666.46333 -2666.46333 -2666.46333     0.00000     0.00000     0.00000
  augment  1411.57065  1411.57065  1411.57065     0.00000     0.00000     0.00000
  Kinetic 10501.72665 10496.35298 10490.36526     2.53665   -13.88408    -0.73805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.77997   -29.07145   -33.28015     2.57913    -8.54235     3.36437
  in kB     -14.05087   -20.65114   -23.64083     1.83211    -6.06813     2.38991
  external pressure =      -19.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.76 kB
  Total+kin.     2.414      -1.249      -3.456       4.621      -3.998       2.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.94459228 eV

  energy  without entropy=    -1435.90742287  energy(sigma->0) =    -1435.93220248
 
 d Force = 0.4055366E-01[-0.956E-01, 0.177E+00]  d Energy = 0.4025562E-01 0.298E-03
 d Force =-0.1646089E+02[-0.188E+02,-0.141E+02]  d Ewald  =-0.1646061E+02-0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.944592  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.545905 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5361: real time    0.6045
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4618.27       4579.31

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7273: real time   16.2253


--------------------------------------- Iteration   2129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.1045
    SETDIJ:  cpu time    0.0240: real time    0.0244
     EDDAV:  cpu time    3.7585: real time    3.7588
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8873: real time    3.9518

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2072822E-01  (-0.5499291E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6253253 magnetization 

  free energy =  -0.143596528319E+04  energy without entropy=  -0.143592420148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0735
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6529: real time    3.6532
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7845: real time    3.8216

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1098539E-01  (-0.1163956E-01)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6173437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1443  2.1443  1.9279  1.9279  1.8561  1.3163  1.3163  1.1493  1.1493  0.9577
  0.9577  0.7967  0.7967  0.8131  0.6862  0.6862  0.4209  0.4209  0.5102  0.5102
  0.4656  0.4656  0.2284  0.5162  0.3871  0.3871  0.4488  0.4488  0.3086  0.3086
  0.2849  0.3289  0.4261  0.4261  0.3712  0.3712  0.3763

  free energy =  -0.143597626858E+04  energy without entropy=  -0.143593545992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4071: real time    3.4074
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5383: real time    3.5707

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4522374E-03  (-0.6531393E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6200905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.1340  2.1340  1.9190  1.9190  1.8810  1.3779  1.3779  1.1654  1.1654  0.9759
  0.9759  0.8241  0.8241  0.8135  0.6870  0.6870  0.4520  0.4520  0.5322  0.5322
  0.4963  0.4963  0.5286  0.4196  0.4196  0.3813  0.3813  0.2277  0.3154  0.3154
  0.2872  0.4340  0.4340  0.3307  0.3739  0.3739  0.3916  0.3916

  free energy =  -0.143597672081E+04  energy without entropy=  -0.143593571383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0772
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4111: real time    2.4114
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4761: real time    2.5166

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3833349E-04  (-0.8248898E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6200905 magnetization 

  free energy =  -0.143597675915E+04  energy without entropy=  -0.143593587479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.68956-17160.59105-17160.65725  -276.99847  -576.73027   -93.72057
  Hartree  2461.37223  2568.30822  2588.23184  -213.39270  -465.13810   -77.98877
  E(xc)   -3990.27932 -3990.89475 -3988.46828     1.56721     0.33409     0.82942
  Local    2522.42529  2288.75034  2267.79463   488.88256  1047.51097   175.03743
  n-local -2666.13114 -2666.13114 -2666.13114     0.00000     0.00000     0.00000
  augment  1411.51410  1411.51410  1411.51410     0.00000     0.00000     0.00000
  Kinetic 10501.24830 10496.30662 10489.51884     2.45983   -13.67950    -0.50487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.17158   -28.36913   -33.82874     2.51843    -7.70281     3.65265
  in kB     -14.32905   -20.15225   -24.03053     1.78899    -5.47175     2.59469
  external pressure =      -19.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.82 kB
  Total+kin.     2.357      -0.863      -3.959       4.542      -3.571       2.921


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97675915 eV

  energy  without entropy=    -1435.93587479  energy(sigma->0) =    -1435.96313103
 
 d Force = 0.3248906E-01[-0.103E+00, 0.168E+00]  d Energy = 0.3216686E-01 0.322E-03
 d Force =-0.1733587E+02[-0.197E+02,-0.150E+02]  d Ewald  =-0.1733583E+02-0.332E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.976759  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.578072 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5392: real time    0.6191
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4616.58       4581.84

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6640: real time   16.0003


--------------------------------------- Iteration   2130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0690
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7442: real time    3.7446
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8752: real time    3.9040

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1348916E-01  (-0.5183159E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6163024 magnetization 

  free energy =  -0.143599020997E+04  energy without entropy=  -0.143594358358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0748
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6874: real time    3.6879
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8262: real time    3.8595

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1001270E-01  (-0.1065899E-01)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6128818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1989  1.9764  1.8564  1.8564  1.6878  1.4249  1.4249  1.0276  1.0276  0.8821
  0.8821  0.7871  0.7871  0.6905  0.5207  0.5207  0.5918  0.5918  0.4886  0.4886
  0.4322  0.4322  0.4733  0.4733  0.2575  0.3119  0.3119  0.2783  0.3791  0.3791
  0.4053  0.4053  0.3298  0.3298  0.4027

  free energy =  -0.143600022267E+04  energy without entropy=  -0.143595395179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0832
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3718: real time    3.3721
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5138: real time    3.5504

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4084393E-03  (-0.5680355E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6134844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1860  1.9802  1.8760  1.8760  1.6808  1.4278  1.4278  1.0476  1.0476  0.9678
  0.9678  0.7204  0.7204  0.5297  0.5297  0.6313  0.6313  0.6770  0.6037  0.4656
  0.4656  0.3994  0.3994  0.3107  0.3107  0.4654  0.4654  0.4529  0.4529  0.2652
  0.2793  0.3755  0.3755  0.3395  0.3395  0.3680

  free energy =  -0.143600063111E+04  energy without entropy=  -0.143595427333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0870
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3230: real time    2.3234
       DOS:  cpu time    0.0021: real time    1.2073
    --------------------------------------------
      LOOP:  cpu time    2.3871: real time    3.6421

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4489993E-04  (-0.7160030E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6134844 magnetization 

  free energy =  -0.143600067601E+04  energy without entropy=  -0.143595435828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5747: real time    0.5749
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17280.43414-17157.20377-17150.22074  -284.49099  -570.56590   -91.27274
  Hartree  2463.13807  2572.24128  2600.75131  -220.10265  -462.27931   -78.19461
  E(xc)   -3990.24402 -3990.72206 -3988.19288     1.72527     0.28500     0.72562
  Local    2516.18067  2281.78939  2244.56933   503.07409  1039.18232   172.88269
  n-local -2665.86840 -2665.86840 -2665.86840     0.00000     0.00000     0.00000
  augment  1411.41968  1411.41968  1411.41968     0.00000     0.00000     0.00000
  Kinetic 10500.87698 10496.33932 10488.71572     2.31432   -13.37587    -0.25229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.56263   -27.63602   -34.45745     2.52004    -6.75376     3.88867
  in kB     -14.60683   -19.63148   -24.47714     1.79013    -4.79759     2.76235
  external pressure =      -19.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.89 kB
  Total+kin.     2.319      -0.439      -4.554       4.481      -3.080       2.992


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.00067601 eV

  energy  without entropy=    -1435.95435828  energy(sigma->0) =    -1435.98523677
 
 d Force = 0.2440574E-01[-0.111E+00, 0.160E+00]  d Energy = 0.2391687E-01 0.489E-03
 d Force =-0.1807888E+02[-0.204E+02,-0.158E+02]  d Ewald  =-0.1807913E+02 0.246E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.000676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.601989 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5421: real time    0.6110
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4615.73       4581.98

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6010: real time   17.1671


--------------------------------------- Iteration   2131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0689
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7297: real time    3.7300
       DOS:  cpu time    0.0022: real time    1.8565
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8628: real time    5.7430

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4264295E-02  (-0.6307156E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6096617 magnetization 

  free energy =  -0.143600489541E+04  energy without entropy=  -0.143595276658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0719
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.6693: real time    3.6701
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8097: real time    3.8382

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1140293E-01  (-0.1203243E-01)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6072875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1539  1.9321  1.9229  1.9229  1.6537  1.4111  1.4111  1.3566  1.1530  0.9995
  0.9995  0.7113  0.7113  0.7294  0.7294  0.5460  0.5460  0.6160  0.6160  0.5375
  0.5375  0.4642  0.4642  0.4054  0.4054  0.2585  0.2940  0.2940  0.4698  0.4224
  0.4224  0.3145  0.3145  0.4013  0.4013  0.3601  0.3601  0.3528

  free energy =  -0.143601629834E+04  energy without entropy=  -0.143596408905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0691
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3920: real time    3.3923
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5226: real time    3.5539

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4733649E-03  (-0.6346366E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6081014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.1543  1.9384  1.9206  1.9206  1.6557  1.4294  1.4294  1.3373  1.1496  1.0189
  1.0189  0.8680  0.8680  0.6798  0.6798  0.6512  0.6512  0.5872  0.5287  0.5287
  0.4369  0.4369  0.4381  0.4381  0.4749  0.4749  0.2848  0.2848  0.2561  0.4191
  0.4191  0.3517  0.3517  0.3078  0.3078  0.4028  0.4028  0.3491  0.3724

  free energy =  -0.143601677170E+04  energy without entropy=  -0.143596487649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0721
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2700: real time    2.2703
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3348: real time    2.3706

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4801186E-04  (-0.6607760E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6081014 magnetization 

  free energy =  -0.143601681972E+04  energy without entropy=  -0.143596475500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.70082-17152.81357-17140.67274  -290.39607  -563.36933   -88.65209
  Hartree  2465.04932  2576.96896  2613.00510  -225.88550  -458.54339   -78.56252
  E(xc)   -3990.23947 -3990.56672 -3987.92700     1.86131     0.23012     0.62301
  Local    2509.39945  2273.10026  2222.55341   514.82908  1028.90145   170.76403
  n-local -2665.67042 -2665.67042 -2665.67042     0.00000     0.00000     0.00000
  augment  1411.30188  1411.30188  1411.30188     0.00000     0.00000     0.00000
  Kinetic 10500.62584 10496.47708 10487.93762     2.12781   -12.97357    -0.01038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.86571   -26.83403   -35.10365     2.53663    -5.75471     4.16205
  in kB     -14.82213   -19.06177   -24.93617     1.80192    -4.08791     2.95655
  external pressure =      -19.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.93 kB
  Total+kin.     2.358       0.053      -5.195       4.406      -2.562       3.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01681972 eV

  energy  without entropy=    -1435.96475500  energy(sigma->0) =    -1435.99946481
 
 d Force = 0.1642455E-01[-0.119E+00, 0.152E+00]  d Energy = 0.1614370E-01 0.281E-03
 d Force =-0.1867063E+02[-0.210E+02,-0.164E+02]  d Ewald  =-0.1867118E+02 0.551E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.016820  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.618132 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5369: real time    0.5914
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36837.70 KBytes
  max/ min on nodes  :       4616.16       4577.48

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5036: real time   17.6288


--------------------------------------- Iteration   2132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0934
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7970: real time    3.7974
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9281: real time    3.9809

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3213522E-02  (-0.7295601E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.6056459 magnetization 

  free energy =  -0.143601355818E+04  energy without entropy=  -0.143595651427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0725
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    3.6359: real time    3.6362
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.7720: real time    3.8059

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1142003E-01  (-0.1205815E-01)
 number of electron     896.0000005 magnetization 
 augmentation part      199.6059178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.1142  2.0852  2.0852  1.6840  1.4753  1.4753  1.3730  1.3730  1.0131  1.0131
  0.8539  0.8539  0.6613  0.6613  0.5643  0.5643  0.4840  0.4840  0.2774  0.2774
  0.5614  0.5614  0.4153  0.4153  0.5170  0.5170  0.4402  0.4402  0.3759  0.3759
  0.3909  0.3909  0.3356  0.3356  0.3276  0.3400

  free energy =  -0.143602497821E+04  energy without entropy=  -0.143596799408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0717
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3950: real time    3.3953
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5264: real time    3.5623

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4254065E-03  (-0.6726534E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.6060252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.0979  2.0979  2.0854  1.8079  1.4715  1.4715  1.3287  1.3287  1.0136  1.0136
  0.8698  0.8698  0.7903  0.5989  0.5989  0.6207  0.6207  0.4880  0.4880  0.4262
  0.4262  0.2378  0.2912  0.2912  0.5210  0.5210  0.3864  0.3864  0.4741  0.4360
  0.4360  0.3342  0.3342  0.3927  0.3927  0.3530  0.3671

  free energy =  -0.143602540362E+04  energy without entropy=  -0.143596873059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0612
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3630: real time    2.3633
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4253: real time    2.4518

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4772944E-04  (-0.7847368E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.6060252 magnetization 

  free energy =  -0.143602545135E+04  energy without entropy=  -0.143596869618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.65235-17147.40445-17132.03439  -294.64372  -555.14816   -85.92709
  Hartree  2467.27924  2582.39722  2624.65488  -230.91701  -454.13077   -79.07909
  E(xc)   -3990.25560 -3990.41650 -3987.66411     1.97655     0.16915     0.51963
  Local    2502.09351  2262.79419  2202.14052   524.29678  1016.86510   168.68404
  n-local -2665.56722 -2665.56722 -2665.56722     0.00000     0.00000     0.00000
  augment  1411.19671  1411.19671  1411.19671     0.00000     0.00000     0.00000
  Kinetic 10500.52276 10496.68360 10487.22587     1.88564   -12.47868     0.23461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.01441   -25.94793   -35.67921     2.59825    -4.72337     4.43210
  in kB     -14.92776   -18.43232   -25.34502     1.84569    -3.35528     3.14838
  external pressure =      -19.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.89 kB
  Total+kin.     2.516       0.628      -5.819       4.341      -2.026       3.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02545135 eV

  energy  without entropy=    -1435.96869618  energy(sigma->0) =    -1436.00653296
 
 d Force = 0.9008807E-02[-0.126E+00, 0.144E+00]  d Energy = 0.8631633E-02 0.377E-03
 d Force =-0.1909533E+02[-0.214E+02,-0.168E+02]  d Ewald  =-0.1909617E+02 0.836E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.025451  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.626764 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5255: real time    0.5866
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36834.19 KBytes
  max/ min on nodes  :       4617.14       4575.94

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5755: real time   15.8917


--------------------------------------- Iteration   2133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7193: real time    3.7197
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8489: real time    3.8739

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9368298E-02  (-0.7651330E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6066155 magnetization 

  free energy =  -0.143601603532E+04  energy without entropy=  -0.143595624182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6272: real time    3.6276
       DOS:  cpu time    0.0020: real time    0.0044
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7669: real time    3.7897

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1130016E-01  (-0.1195211E-01)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6002777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1166  2.1166  2.0973  1.6609  1.6609  1.4728  1.4728  1.2377  1.0646  1.0646
  0.9026  0.9026  0.6631  0.6631  0.7627  0.7627  0.5758  0.5758  0.4635  0.4635
  0.5088  0.5088  0.2404  0.2404  0.2835  0.2835  0.5149  0.4177  0.4177  0.3377
  0.3377  0.4418  0.4418  0.3879  0.3879  0.4378  0.4077  0.3606  0.3808

  free energy =  -0.143602733548E+04  energy without entropy=  -0.143596754817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0645
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.2624: real time    3.2629
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4034: real time    3.4231

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.4642839E-03  (-0.6295505E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6016288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.1865  2.0804  2.0804  1.5952  1.5952  1.2957  1.2957  1.1939  1.0761  1.0761
  0.7177  0.7177  0.7480  0.7480  0.5788  0.5788  0.4758  0.4758  0.1780  0.4962
  0.4962  0.5273  0.5057  0.4375  0.4375  0.3194  0.3194  0.3886  0.3627  0.3627
  0.3168  0.3168  0.3308  0.3308  0.3641

  free energy =  -0.143602779976E+04  energy without entropy=  -0.143596806461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0644
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4326: real time    2.4329
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5074: real time    2.5261

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3405890E-04  (-0.9093579E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6016288 magnetization 

  free energy =  -0.143602783382E+04  energy without entropy=  -0.143596795964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.45382-17140.99378-17124.30247  -297.17699  -545.92023   -83.18507
  Hartree  2469.67795  2588.33214  2635.57972  -235.01701  -449.01110   -79.51261
  E(xc)   -3990.31255 -3990.28899 -3987.42328     2.06559     0.10598     0.42019
  Local    2494.47585  2250.95911  2183.32806   531.18663  1003.03250   166.50776
  n-local -2665.51700 -2665.51700 -2665.51700     0.00000     0.00000     0.00000
  augment  1411.03983  1411.03983  1411.03983     0.00000     0.00000     0.00000
  Kinetic 10500.55708 10496.86037 10486.54772     1.64032   -11.90522     0.47200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.16413   -25.23980   -36.37890     2.69854    -3.69808     4.70227
  in kB     -15.03411   -17.92930   -25.84205     1.91693    -2.62696     3.34030
  external pressure =      -19.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.93 kB
  Total+kin.     2.678       1.102      -6.561       4.284      -1.495       3.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02783382 eV

  energy  without entropy=    -1435.96795964  energy(sigma->0) =    -1436.00787576
 
 d Force = 0.2673960E-02[-0.132E+00, 0.137E+00]  d Energy = 0.2382474E-02 0.291E-03
 d Force =-0.1934016E+02[-0.216E+02,-0.171E+02]  d Ewald  =-0.1934129E+02 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.027834  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.629146 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5286: real time    0.5902
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36836.02 KBytes
  max/ min on nodes  :       4615.88       4576.78

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4646: real time   15.6821


--------------------------------------- Iteration   2134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0631
    SETDIJ:  cpu time    0.0257: real time    0.0282
     EDDAV:  cpu time    3.7850: real time    3.7856
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9120: real time    3.9409

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1358722E-01  (-0.7360640E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.5993957 magnetization 

  free energy =  -0.143601421255E+04  energy without entropy=  -0.143595347176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.0879
    SETDIJ:  cpu time    0.0256: real time    0.0274
     EDDAV:  cpu time    3.6333: real time    3.6336
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8175

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1006809E-01  (-0.1076806E-01)
 number of electron     896.0000050 magnetization 
 augmentation part      199.5993373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.1730  2.1179  2.1179  1.5881  1.5881  1.5332  1.2949  1.1662  1.1662  0.9343
  0.9343  0.8426  0.8426  0.6445  0.6445  0.6591  0.5740  0.5740  0.5958  0.4098
  0.4098  0.4697  0.4697  0.2074  0.2770  0.2904  0.2904  0.4663  0.4663  0.4494
  0.3453  0.3453  0.3915  0.3915  0.3768  0.3803  0.3994

  free energy =  -0.143602428064E+04  energy without entropy=  -0.143596367330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0705
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4678: real time    3.4682
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6067: real time    3.6330

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4486920E-03  (-0.6075380E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6002183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.1739  2.1108  2.1108  1.5880  1.5880  1.5324  1.2536  1.2536  1.2975  0.9160
  0.9160  0.9276  0.9276  0.6850  0.6850  0.6735  0.5842  0.5842  0.2044  0.4441
  0.4441  0.5079  0.5079  0.2758  0.2878  0.2878  0.4831  0.4527  0.4527  0.4504
  0.4504  0.3611  0.3611  0.3563  0.3563  0.3874  0.3874  0.3717

  free energy =  -0.143602472933E+04  energy without entropy=  -0.143596418339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0677
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3433: real time    2.3435
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4149: real time    2.4396

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2762898E-04  (-0.7243944E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.6002183 magnetization 

  free energy =  -0.143602475696E+04  energy without entropy=  -0.143596411012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.27050-17133.63338-17117.44875  -297.95710  -535.71455   -80.52814
  Hartree  2472.12519  2594.81505  2646.16177  -237.93157  -443.38954   -79.89121
  E(xc)   -3990.38335 -3990.16283 -3987.18338     2.13284     0.04350     0.32368
  Local    2486.94665  2237.74242  2165.83858   535.17846   987.66047   164.34321
  n-local -2665.55349 -2665.55349 -2665.55349     0.00000     0.00000     0.00000
  augment  1410.90309  1410.90309  1410.90309     0.00000     0.00000     0.00000
  Kinetic 10500.78116 10497.05534 10485.96208     1.41034   -11.27152     0.69515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.08272   -24.46528   -36.95156     2.83298    -2.67165     4.94269
  in kB     -14.97629   -17.37911   -26.24884     2.01243    -1.89783     3.51108
  external pressure =      -19.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.86 kB
  Total+kin.     3.003       1.652      -7.238       4.237      -0.957       3.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02475696 eV

  energy  without entropy=    -1435.96411012  energy(sigma->0) =    -1436.00454135
 
 d Force =-0.2594621E-02[-0.137E+00, 0.132E+00]  d Energy =-0.3076863E-02 0.482E-03
 d Force =-0.1939623E+02[-0.216E+02,-0.172E+02]  d Ewald  =-0.1939762E+02 0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.024757  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.626070 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5278: real time    0.6037
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36825.33 KBytes
  max/ min on nodes  :       4621.22       4571.44

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6579: real time   15.9268


--------------------------------------- Iteration   2135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0646
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7105: real time    3.7108
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8390: real time    3.8664

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1869513E-01  (-0.7635641E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.6002236 magnetization 

  free energy =  -0.143600603420E+04  energy without entropy=  -0.143594677192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0680
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6032: real time    3.6036
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7331: real time    3.7660

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1066077E-01  (-0.1132084E-01)
 number of electron     896.0000143 magnetization 
 augmentation part      199.5986790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.1632  2.0473  2.0473  1.8456  1.6646  1.2643  1.2643  1.2130  1.0783  0.9564
  0.9564  0.7151  0.7151  0.7477  0.6419  0.6419  0.6800  0.4500  0.4500  0.2249
  0.2249  0.2787  0.2787  0.4551  0.4551  0.3886  0.3886  0.4294  0.4294  0.4620
  0.4339  0.3874  0.3490  0.3490  0.3403

  free energy =  -0.143601669497E+04  energy without entropy=  -0.143595761478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0666
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3691: real time    3.3695
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5078: real time    3.5302

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4995329E-03  (-0.6219786E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.5998024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.1625  2.0935  2.0935  1.8465  1.7002  1.2565  1.2565  1.2202  1.0703  0.9673
  0.9673  0.7896  0.7896  0.7502  0.5815  0.5815  0.6888  0.4674  0.4674  0.4667
  0.4667  0.5355  0.2131  0.2328  0.2746  0.2746  0.4450  0.4450  0.4464  0.3828
  0.3828  0.3392  0.3623  0.3623  0.3855  0.3855

  free energy =  -0.143601719450E+04  energy without entropy=  -0.143595823525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0771
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.3442: real time    2.3445
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4181: real time    2.4484

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3844008E-04  (-0.7360457E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.5998024 magnetization 

  free energy =  -0.143601723294E+04  energy without entropy=  -0.143595816755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5544: real time    0.5547
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.26373-17125.40760-17111.41988  -296.96079  -524.57066   -78.06843
  Hartree  2474.71634  2601.89994  2656.03702  -239.77557  -436.91249   -80.47328
  E(xc)   -3990.46615 -3990.03685 -3986.95098     2.17759    -0.02137     0.23267
  Local    2479.63042  2223.18487  2149.98710   536.32944   970.39033   162.60207
  n-local -2665.71621 -2665.71621 -2665.71621     0.00000     0.00000     0.00000
  augment  1410.80978  1410.80978  1410.80978     0.00000     0.00000     0.00000
  Kinetic 10501.15431 10497.18600 10485.47693     1.20603   -10.58710     0.89493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.76671   -23.71154   -37.40771     2.97670    -1.70130     5.18797
  in kB     -14.75181   -16.84368   -26.57287     2.11452    -1.20853     3.68532
  external pressure =      -19.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.72 kB
  Total+kin.     3.489       2.216      -7.855       4.185      -0.449       3.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01723294 eV

  energy  without entropy=    -1435.95816755  energy(sigma->0) =    -1435.99754448
 
 d Force =-0.7110401E-02[-0.142E+00, 0.127E+00]  d Energy =-0.7524019E-02 0.414E-03
 d Force =-0.1926010E+02[-0.215E+02,-0.171E+02]  d Ewald  =-0.1926172E+02 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.017233  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.618546 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5264: real time    0.5935
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36820.41 KBytes
  max/ min on nodes  :       4623.05       4572.98

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4306: real time   15.6872


--------------------------------------- Iteration   2136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0776
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7424: real time    3.7427
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8710: real time    3.9119

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2071930E-01  (-0.5502592E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6039900 magnetization 

  free energy =  -0.143599647520E+04  energy without entropy=  -0.143594144923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0642
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6421: real time    3.6425
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7738: real time    3.8003

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8878533E-02  (-0.9549789E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6010899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1486  2.1486  2.1446  1.8062  1.8062  1.3030  1.2436  1.2436  0.9385  0.9385
  0.9560  0.9560  0.9340  0.9340  0.6769  0.6769  0.7547  0.5464  0.5464  0.4350
  0.4350  0.1910  0.2547  0.2547  0.4715  0.4715  0.4419  0.4419  0.4587  0.3893
  0.3893  0.3457  0.3457  0.3297  0.3297  0.3507  0.3784  0.3784

  free energy =  -0.143600535373E+04  energy without entropy=  -0.143595037021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0719
    SETDIJ:  cpu time    0.0243: real time    0.0251
     EDDAV:  cpu time    3.4218: real time    3.4221
       DOS:  cpu time    0.0021: real time    1.1700
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5549: real time    4.7563

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3957949E-03  (-0.5206791E-03)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6010116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1661  2.1661  2.1448  1.8030  1.8030  1.3223  1.2832  1.2832  1.0205  1.0205
  1.0270  1.0270  0.8915  0.8915  0.6717  0.6717  0.7627  0.5941  0.5941  0.5006
  0.5006  0.1919  0.4198  0.4198  0.2631  0.2631  0.2716  0.4364  0.4364  0.4652
  0.4652  0.3795  0.3795  0.3555  0.3555  0.3477  0.3477  0.3857  0.4060

  free energy =  -0.143600574953E+04  energy without entropy=  -0.143595075750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.3287
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3059: real time    2.3079
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4204: real time    2.6644

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3835391E-04  (-0.6281591E-04)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6010116 magnetization 

  free energy =  -0.143600578788E+04  energy without entropy=  -0.143595089225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.58766-17116.42902-17106.13980  -294.18608  -512.54112   -75.92213
  Hartree  2477.21056  2609.34046  2665.40653  -240.55624  -429.83570   -81.06956
  E(xc)   -3990.57139 -3989.92461 -3986.73836     2.20339    -0.08264     0.14963
  Local    2472.80735  2207.57647  2135.47519   534.67053   951.55389   161.16091
  n-local -2665.92151 -2665.92151 -2665.92151     0.00000     0.00000     0.00000
  augment  1410.70459  1410.70459  1410.70459     0.00000     0.00000     0.00000
  Kinetic 10501.65144 10497.23713 10485.09346     1.04495    -9.87447     1.05463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.33811   -23.04798   -37.75138     3.17655    -0.78004     5.37349
  in kB     -14.44734   -16.37233   -26.81700     2.25649    -0.55411     3.81710
  external pressure =      -19.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.54 kB
  Total+kin.     4.042       2.744      -8.408       4.166       0.037       3.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.00578788 eV

  energy  without entropy=    -1435.95089225  energy(sigma->0) =    -1435.98748934
 
 d Force =-0.1120059E-01[-0.146E+00, 0.123E+00]  d Energy =-0.1144506E-01 0.244E-03
 d Force =-0.1893265E+02[-0.211E+02,-0.168E+02]  d Ewald  =-0.1893446E+02 0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.005788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.607100 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5323: real time    0.5960
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36836.44 KBytes
  max/ min on nodes  :       4623.61       4575.52

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5619: real time   17.2146


--------------------------------------- Iteration   2137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7443: real time    3.7446
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8707: real time    3.9001

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2387726E-01  (-0.4583122E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.6039203 magnetization 

  free energy =  -0.143598187227E+04  energy without entropy=  -0.143593334911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7785: real time    3.8091

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8244903E-02  (-0.8975816E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.6007290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.1596  2.0300  2.0300  1.7295  1.7295  1.3914  1.2436  1.2436  1.0517  0.9432
  0.9432  0.7236  0.7236  0.6186  0.6186  0.6968  0.6968  0.1783  0.5153  0.5153
  0.4427  0.4427  0.4898  0.4898  0.4734  0.4734  0.2686  0.2686  0.3743  0.3743
  0.2999  0.4035  0.3784  0.3596  0.3596  0.3338

  free energy =  -0.143599011717E+04  energy without entropy=  -0.143594190726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0656
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3901: real time    3.3904
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5239: real time    3.5499

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3097721E-03  (-0.4864623E-03)
 number of electron     896.0000320 magnetization 
 augmentation part      199.6026408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1941  1.9822  1.9822  1.8462  1.6503  1.4080  1.2622  1.2622  0.9887  0.9887
  1.0393  0.8696  0.8696  0.6152  0.6152  0.6872  0.5837  0.5837  0.1729  0.4831
  0.4831  0.5653  0.4275  0.4275  0.4926  0.4926  0.2600  0.2600  0.3788  0.3788
  0.4557  0.3171  0.3171  0.3497  0.3956  0.3956  0.4083

  free energy =  -0.143599042694E+04  energy without entropy=  -0.143594186434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0626
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    2.2142: real time    2.2144
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2864: real time    2.3051

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.7630784E-05  (-0.6082564E-04)
 number of electron     896.0000320 magnetization 
 augmentation part      199.6026408 magnetization 

  free energy =  -0.143599043457E+04  energy without entropy=  -0.143594208323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5546: real time    0.5549
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0640: real time    1.7106
    FORHAR:  cpu time    0.0410: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.38766-17106.83263-17101.51304  -289.65366  -499.68956   -74.20520
  Hartree  2479.14518  2617.20983  2674.20958  -240.10522  -422.21926   -81.95048
  E(xc)   -3990.69830 -3989.82494 -3986.55522     2.20911    -0.13824     0.07247
  Local    2467.01185  2190.84621  2122.13975   529.97106   931.28655   160.45050
  n-local -2666.21006 -2666.21006 -2666.21006     0.00000     0.00000     0.00000
  augment  1410.57118  1410.57118  1410.57118     0.00000     0.00000     0.00000
  Kinetic 10502.26022 10497.21188 10484.88242     0.94636    -9.13012     1.18838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.93909   -22.66001   -38.10687     3.36765     0.10937     5.55568
  in kB     -14.16389   -16.09672   -27.06953     2.39224     0.07769     3.94652
  external pressure =      -19.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.44 kB
  Total+kin.     4.557       3.105      -8.980       4.140       0.518       3.661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.99043457 eV

  energy  without entropy=    -1435.94208323  energy(sigma->0) =    -1435.97431746
 
 d Force =-0.1519555E-01[-0.150E+00, 0.120E+00]  d Energy =-0.1535331E-01 0.158E-03
 d Force =-0.1842111E+02[-0.206E+02,-0.163E+02]  d Ewald  =-0.1842305E+02 0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0438

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.990435  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.591747 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5251: real time    0.9516
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4628.25       4574.95

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3957: real time   17.7252


--------------------------------------- Iteration   2138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0634
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7192: real time    3.7196
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8461: real time    3.8725

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2843279E-01  (-0.4959229E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6029950 magnetization 

  free energy =  -0.143596199415E+04  energy without entropy=  -0.143592181454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0656
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5989: real time    3.5992
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7390: real time    3.7605

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8883539E-02  (-0.9596171E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6017269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1636  2.0323  2.0323  1.8135  1.5455  1.5455  1.2680  1.2680  1.1985  1.1985
  0.9345  0.8448  0.8448  0.8400  0.6334  0.6334  0.6547  0.6547  0.4642  0.4642
  0.5360  0.5360  0.1761  0.4332  0.4332  0.2739  0.2739  0.3206  0.3206  0.5072
  0.4857  0.3902  0.3902  0.4170  0.4170  0.3470  0.3630  0.3956  0.4385

  free energy =  -0.143597087769E+04  energy without entropy=  -0.143593116074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0621
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3799: real time    3.3802
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5093: real time    3.5367

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3821338E-03  (-0.5121145E-03)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6027869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  1.9760  1.9760  1.7953  1.7953  1.5428  1.5428  1.3684  1.3684  0.8791  0.8791
  0.8810  0.8219  0.8219  0.6183  0.6183  0.1653  0.6196  0.5336  0.5336  0.4440
  0.4440  0.2397  0.3858  0.3858  0.3351  0.3351  0.4532  0.4532  0.4134  0.4134
  0.3468  0.3468  0.4491  0.4061  0.3956

  free energy =  -0.143597125982E+04  energy without entropy=  -0.143593148864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0651
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3158: real time    2.3160
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3893: real time    2.4096

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4065326E-04  (-0.6105343E-04)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6027869 magnetization 

  free energy =  -0.143597130047E+04  energy without entropy=  -0.143593150104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.2021: real time    0.2022
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.79473-17096.77165-17097.42689  -283.40617  -486.09142   -73.02750
  Hartree  2481.16307  2625.24607  2682.07415  -238.47613  -413.81916   -83.11497
  E(xc)   -3990.83719 -3989.73796 -3986.40085     2.20094    -0.19252     0.00412
  Local    2461.71312  2173.44125  2110.25772   522.34788   909.39251   160.56476
  n-local -2666.56341 -2666.56341 -2666.56341     0.00000     0.00000     0.00000
  augment  1410.42351  1410.42351  1410.42351     0.00000     0.00000     0.00000
  Kinetic 10502.91512 10497.14293 10484.84722     0.87322    -8.34331     1.30240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.61198   -22.45074   -38.42003     3.53973     0.94611     5.72881
  in kB     -13.93153   -15.94807   -27.29199     2.51448     0.67207     4.06951
  external pressure =      -19.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.39 kB
  Total+kin.     4.999       3.367      -9.527       4.102       0.982       3.734


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97130047 eV

  energy  without entropy=    -1435.93150104  energy(sigma->0) =    -1435.95803400
 
 d Force =-0.1880065E-01[-0.154E+00, 0.116E+00]  d Energy =-0.1913410E-01 0.333E-03
 d Force =-0.1773787E+02[-0.199E+02,-0.156E+02]  d Ewald  =-0.1773989E+02 0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.971300  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.572613 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5258: real time    0.5948
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4631.48       4578.33

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4336: real time   15.6796


--------------------------------------- Iteration   2139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7741: real time    3.7745
       DOS:  cpu time    0.0019: real time    0.2626
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9026: real time    4.1888

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3285745E-01  (-0.6365543E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6053507 magnetization 

  free energy =  -0.143593840237E+04  energy without entropy=  -0.143590913056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0944
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6200: real time    3.6204
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.8080

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9877109E-02  (-0.1063766E-01)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6034455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.0337  2.0337  1.7448  1.7448  1.6005  1.6005  1.3089  1.3089  1.0163  1.0163
  0.8490  0.8490  0.8284  0.5551  0.5551  0.1774  0.6135  0.6135  0.4565  0.4565
  0.6230  0.3702  0.3702  0.4730  0.4730  0.5229  0.5229  0.2507  0.3344  0.3344
  0.3045  0.3362  0.3851  0.3851  0.3945  0.4428  0.4766

  free energy =  -0.143594827948E+04  energy without entropy=  -0.143591862406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0685
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.3607: real time    3.3610
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4950: real time    3.5233

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4258422E-03  (-0.5725277E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6030222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.0373  2.0373  1.7465  1.7465  1.6174  1.6174  1.2971  1.2971  1.0328  1.0328
  0.8562  0.8562  0.8148  0.7252  0.5127  0.5127  0.6273  0.6273  0.1823  0.4434
  0.4434  0.5091  0.5091  0.5079  0.5079  0.4114  0.4114  0.2516  0.3939  0.3939
  0.2846  0.3367  0.3367  0.3988  0.3988  0.3528  0.4456  0.3930

  free energy =  -0.143594870532E+04  energy without entropy=  -0.143591929777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0703
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2887: real time    2.2890
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3577: real time    2.3862

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3634670E-04  (-0.6035689E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6030222 magnetization 

  free energy =  -0.143594874167E+04  energy without entropy=  -0.143591926597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5666: real time    0.5670
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.92176-17086.41021-17093.75865  -275.50948  -471.83088   -72.48834
  Hartree  2482.52290  2632.92607  2689.61713  -235.44154  -404.83293   -84.17939
  E(xc)   -3990.97590 -3989.66218 -3986.27438     2.18200    -0.23865    -0.05255
  Local    2457.81262  2156.04877  2099.12329   511.59867   886.14785   161.18862
  n-local -2667.00435 -2667.00435 -2667.00435     0.00000     0.00000     0.00000
  augment  1410.26495  1410.26495  1410.26495     0.00000     0.00000     0.00000
  Kinetic 10503.55875 10497.09763 10485.00782     0.83444    -7.52861     1.37474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.37428   -22.37080   -38.65568     3.66410     1.71678     5.84308
  in kB     -13.76268   -15.89128   -27.45938     2.60282     1.21953     4.15068
  external pressure =      -19.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.37 kB
  Total+kin.     5.350       3.561     -10.017       4.038       1.422       3.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.94874167 eV

  energy  without entropy=    -1435.91926597  energy(sigma->0) =    -1435.93891643
 
 d Force =-0.2208568E-01[-0.157E+00, 0.113E+00]  d Energy =-0.2255881E-01 0.473E-03
 d Force =-0.1690046E+02[-0.190E+02,-0.148E+02]  d Ewald  =-0.1690250E+02 0.204E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.948742  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.550054 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5381: real time    0.6027
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4631.34       4579.59

    ORTHCH:  cpu time    0.2629: real time    0.2629
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4940: real time   16.0263


--------------------------------------- Iteration   2140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0636
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7855: real time    3.7858
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9137: real time    3.9395

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3633152E-01  (-0.6502983E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6044235 magnetization 

  free energy =  -0.143591237380E+04  energy without entropy=  -0.143589437958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6572: real time    3.6575
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8164

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9798588E-02  (-0.1046959E-01)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6052102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  1.9997  1.9997  1.8096  1.5480  1.5480  1.5055  1.1488  1.1488  0.8940  0.8940
  0.7766  0.7766  0.5729  0.5729  0.7411  0.6887  0.6887  0.1751  0.4452  0.4452
  0.5428  0.5428  0.2476  0.2476  0.4422  0.4422  0.3804  0.3804  0.4618  0.4618
  0.4033  0.4033  0.3643  0.3643  0.3216

  free energy =  -0.143592217239E+04  energy without entropy=  -0.143590413168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0625
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4169: real time    3.4175
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5550: real time    3.5742

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4374996E-03  (-0.5729336E-03)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6049318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7530
  2.0161  2.0161  1.7928  1.5402  1.5402  1.5620  1.1408  1.1408  0.8991  0.8991
  0.8876  0.8876  0.6450  0.6450  0.7101  0.6411  0.6411  0.1707  0.5823  0.5823
  0.4443  0.4443  0.2384  0.2660  0.4126  0.4126  0.4364  0.4364  0.3594  0.3594
  0.4640  0.4151  0.4151  0.3376  0.3624  0.3624

  free energy =  -0.143592260989E+04  energy without entropy=  -0.143590451717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0682
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3552: real time    2.3554
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4231: real time    2.4516

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1891401E-04  (-0.6367366E-04)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6049318 magnetization 

  free energy =  -0.143592262880E+04  energy without entropy=  -0.143590457957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5602: real time    0.5608
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0036
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.86347-17075.91976-17090.37737  -266.05214  -457.00228   -72.66931
  Hartree  2483.58716  2640.87608  2696.70214  -231.28818  -395.29918   -85.60462
  E(xc)   -3991.10702 -3989.59261 -3986.17077     2.15318    -0.28023    -0.09949
  Local    2455.08640  2138.25111  2088.81076   498.12075   861.69323   162.87193
  n-local -2667.52662 -2667.52662 -2667.52662     0.00000     0.00000     0.00000
  augment  1410.12414  1410.12414  1410.12414     0.00000     0.00000     0.00000
  Kinetic 10504.13701 10497.11526 10485.32653     0.81252    -6.66922     1.41803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.19386   -22.30386   -38.74267     3.74613     2.44232     5.91654
  in kB     -13.63451   -15.84373   -27.52117     2.66109     1.73492     4.20286
  external pressure =      -19.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.33 kB
  Total+kin.     5.632       3.767     -10.394       3.955       1.855       3.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.92262880 eV

  energy  without entropy=    -1435.90457957  energy(sigma->0) =    -1435.91661239
 
 d Force =-0.2563254E-01[-0.161E+00, 0.110E+00]  d Energy =-0.2611286E-01 0.480E-03
 d Force =-0.1592839E+02[-0.180E+02,-0.139E+02]  d Ewald  =-0.1593038E+02 0.199E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.922629  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.523941 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5379: real time    0.6166
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4634.30       4577.62

    ORTHCH:  cpu time    0.2564: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6370: real time   15.9161


--------------------------------------- Iteration   2141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.1168
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7831: real time    3.7836
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0607: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9945

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4058881E-01  (-0.7180001E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6093349 magnetization 

  free energy =  -0.143588202108E+04  energy without entropy=  -0.143587579338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0733
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6398: real time    3.6402
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7869: real time    3.8088

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1018613E-01  (-0.1081543E-01)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6074324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  1.9342  1.9342  1.7393  1.7393  1.5884  1.5884  1.1340  1.1340  0.9759  0.9759
  0.9199  0.9199  0.6306  0.6306  0.7589  0.6978  0.6978  0.6438  0.6438  0.4467
  0.4467  0.5392  0.5392  0.1982  0.1982  0.3659  0.3659  0.2751  0.4358  0.4358
  0.4443  0.4443  0.4270  0.3509  0.3509  0.3835  0.3835  0.3615

  free energy =  -0.143589220721E+04  energy without entropy=  -0.143588595233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0646
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.3004: real time    3.3008
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4326: real time    3.4622

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4208931E-03  (-0.5656024E-03)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6071243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  1.9384  1.9384  1.7447  1.7447  1.5740  1.5740  1.1601  1.1601  0.9838  0.9838
  0.9386  0.9386  0.6791  0.6791  0.7282  0.7282  0.7538  0.6512  0.6512  0.1481
  0.4420  0.4420  0.5701  0.5701  0.2151  0.4759  0.4759  0.3655  0.3655  0.2753
  0.4312  0.4312  0.4487  0.3918  0.3918  0.3530  0.3530  0.3615  0.3692

  free energy =  -0.143589262810E+04  energy without entropy=  -0.143588639817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0660
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3236: real time    2.3239
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3881: real time    2.4175

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2893003E-04  (-0.6767727E-04)
 number of electron     896.0000237 magnetization 
 augmentation part      199.6071243 magnetization 

  free energy =  -0.143589265703E+04  energy without entropy=  -0.143588641185E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.69185-17065.47128-17087.14946  -255.14378  -441.70639   -73.63091
  Hartree  2484.07186  2648.71028  2703.01981  -226.03882  -385.30300   -87.32774
  E(xc)   -3991.22309 -3989.52983 -3986.08900     2.12073    -0.31568    -0.13616
  Local    2453.82075  2120.50220  2079.44329   482.03614   836.21258   165.59624
  n-local -2668.12933 -2668.12933 -2668.12933     0.00000     0.00000     0.00000
  augment  1410.00221  1410.00221  1410.00221     0.00000     0.00000     0.00000
  Kinetic 10504.61858 10497.26381 10485.79193     0.79180    -5.76247     1.44257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.16234   -22.28342   -38.74203     3.76606     3.12503     5.94400
  in kB     -13.61213   -15.82921   -27.52072     2.67525     2.21989     4.22237
  external pressure =      -18.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.32 kB
  Total+kin.     5.775       3.960     -10.695       3.842       2.283       3.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.89265703 eV

  energy  without entropy=    -1435.88641185  energy(sigma->0) =    -1435.89057530
 
 d Force =-0.2959877E-01[-0.165E+00, 0.106E+00]  d Energy =-0.2997177E-01 0.373E-03
 d Force =-0.1484636E+02[-0.169E+02,-0.128E+02]  d Ewald  =-0.1484828E+02 0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.892657  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.493970 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5305: real time    0.6013
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4634.86       4580.44

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4781: real time   15.7809


--------------------------------------- Iteration   2142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0746
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7910: real time    3.7913
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.9211: real time    3.9577

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4450542E-01  (-0.7635601E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6120497 magnetization 

  free energy =  -0.143584812268E+04  energy without entropy=  -0.143585354223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0733
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6239: real time    3.6243
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.7916

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1063960E-01  (-0.1135734E-01)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6097926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7423
  1.9145  1.9145  1.6728  1.6728  1.3340  1.3340  1.1885  1.1885  0.8004  0.8004
  0.8672  0.8672  0.8567  0.8567  0.6346  0.6346  0.5907  0.5907  0.4157  0.4157
  0.3730  0.3730  0.2467  0.2785  0.2785  0.4820  0.4820  0.4291  0.4291  0.4744
  0.4581  0.3275  0.4000  0.4000  0.3694  0.3694

  free energy =  -0.143585876228E+04  energy without entropy=  -0.143586445198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4851: real time    3.4856
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6155: real time    3.6512

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4391123E-03  (-0.6587180E-03)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6110767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  1.9662  1.9662  1.6974  1.6974  1.3200  1.3200  1.2977  0.9179  0.9179  0.9909
  0.9251  0.9251  0.6911  0.6911  0.7047  0.7047  0.6972  0.6972  0.4199  0.4199
  0.2531  0.2531  0.5540  0.2673  0.3477  0.3477  0.4676  0.4676  0.4405  0.4405
  0.4733  0.3927  0.3927  0.4182  0.3463  0.3463  0.3465

  free energy =  -0.143585920139E+04  energy without entropy=  -0.143586470245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.4258: real time    2.4260
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4896: real time    2.5207

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3777339E-04  (-0.7518273E-04)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6110767 magnetization 

  free energy =  -0.143585923917E+04  energy without entropy=  -0.143586477534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.45664-17055.23055-17083.94483  -242.91163  -426.05273   -75.41009
  Hartree  2484.48445  2656.38045  2709.31886  -219.73697  -375.42232   -89.19915
  E(xc)   -3991.31976 -3989.47007 -3986.02521     2.08633    -0.34353    -0.16238
  Local    2453.68305  2103.18587  2070.28957   463.55439   810.42531   169.18197
  n-local -2668.79121 -2668.79121 -2668.79121     0.00000     0.00000     0.00000
  augment  1409.91819  1409.91819  1409.91819     0.00000     0.00000     0.00000
  Kinetic 10504.95047 10497.52298 10486.29634     0.76214    -4.82377     1.46160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.16292   -22.11581   -38.56977     3.75425     3.78295     5.87195
  in kB     -13.61254   -15.71015   -27.39835     2.66686     2.68725     4.17119
  external pressure =      -18.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.24 kB
  Total+kin.     5.863       4.272     -10.857       3.724       2.719       3.695


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85923917 eV

  energy  without entropy=    -1435.86477534  energy(sigma->0) =    -1435.86108456
 
 d Force =-0.3323870E-01[-0.168E+00, 0.102E+00]  d Energy =-0.3341787E-01 0.179E-03
 d Force =-0.1367905E+02[-0.157E+02,-0.116E+02]  d Ewald  =-0.1368087E+02 0.182E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.859239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.460552 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5398: real time    0.6238
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4636.12       4578.61

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7513: real time   16.0763


--------------------------------------- Iteration   2143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0724
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8004: real time    3.8007
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0602
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9298: real time    3.9629

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4781368E-01  (-0.6608195E-02)
 number of electron     895.9999681 magnetization 
 augmentation part      199.6152384 magnetization 

  free energy =  -0.143581138771E+04  energy without entropy=  -0.143582830595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0706
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6342: real time    3.6345
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8013

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1055890E-01  (-0.1125851E-01)
 number of electron     895.9999681 magnetization 
 augmentation part      199.6124327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  1.8874  1.8874  1.9045  1.9045  1.3084  1.3084  1.2620  1.0353  1.0353  1.0540
  1.0540  0.8532  0.8532  0.9180  0.7481  0.7481  0.5665  0.5665  0.6256  0.6256
  0.4216  0.4216  0.2587  0.2587  0.4735  0.4735  0.2543  0.3804  0.3804  0.5094
  0.3237  0.3237  0.3193  0.4004  0.4004  0.4590  0.4331  0.3831  0.3831

  free energy =  -0.143582194661E+04  energy without entropy=  -0.143583881761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0690
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5027: real time    3.5030
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6341: real time    3.6678

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4730266E-03  (-0.6530374E-03)
 number of electron     895.9999681 magnetization 
 augmentation part      199.6138387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  2.0254  2.0254  1.7665  1.7665  1.2926  1.2926  1.3051  1.0549  1.0549  0.9852
  0.9852  0.8584  0.6906  0.6906  0.5541  0.5541  0.5639  0.5639  0.2507  0.2507
  0.2408  0.5210  0.5210  0.4494  0.4494  0.3621  0.3621  0.3716  0.3716  0.3286
  0.3286  0.3518  0.4048  0.4048  0.4557

  free energy =  -0.143582241963E+04  energy without entropy=  -0.143583919908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0672
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3959: real time    2.3961
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.4593: real time    2.4940

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3079318E-04  (-0.8215826E-04)
 number of electron     895.9999681 magnetization 
 augmentation part      199.6138387 magnetization 

  free energy =  -0.143582245043E+04  energy without entropy=  -0.143583921781E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.18564-17045.34984-17080.63889  -229.50245  -410.15613   -78.02028
  Hartree  2484.37071  2663.49434  2715.00171  -212.26133  -364.82055   -91.05520
  E(xc)   -3991.40028 -3989.43283 -3985.99039     2.04907    -0.36404    -0.18101
  Local    2454.95627  2086.62947  2061.66804   442.67587   783.56159   173.51061
  n-local -2669.49805 -2669.49805 -2669.49805     0.00000     0.00000     0.00000
  augment  1409.82316  1409.82316  1409.82316     0.00000     0.00000     0.00000
  Kinetic 10505.13908 10497.96552 10486.83912     0.73085    -3.83977     1.49286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42624   -21.99972   -38.42679     3.69201     4.38109     5.74698
  in kB     -13.79959   -15.62768   -27.29679     2.62265     3.11215     4.08241
  external pressure =      -18.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.24 kB
  Total+kin.     5.731       4.560     -11.017       3.589       3.138       3.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82245043 eV

  energy  without entropy=    -1435.83921781  energy(sigma->0) =    -1435.82803956
 
 d Force =-0.3669379E-01[-0.172E+00, 0.984E-01]  d Energy =-0.3678874E-01 0.950E-04
 d Force =-0.1245582E+02[-0.145E+02,-0.104E+02]  d Ewald  =-0.1245751E+02 0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.822450  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.423763 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5339: real time    0.6139
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4638.94       4579.73

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7532: real time   16.0541


--------------------------------------- Iteration   2144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0957
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    3.8302: real time    3.8321
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9649: real time    4.0209

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5092053E-01  (-0.5999976E-02)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6172491 magnetization 

  free energy =  -0.143577149911E+04  energy without entropy=  -0.143579839557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0800
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6210: real time    3.6213
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7513: real time    3.7939

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9920127E-02  (-0.1057799E-01)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6152682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.0401  2.0401  1.7335  1.7335  1.6073  1.3708  1.3708  1.1148  1.1148  1.0274
  1.0274  0.8611  0.7231  0.7231  0.5500  0.5500  0.6822  0.6822  0.2531  0.2531
  0.2344  0.3863  0.3863  0.5677  0.4701  0.4701  0.4444  0.4444  0.4756  0.3678
  0.3678  0.3136  0.3463  0.3463  0.4188  0.4188  0.3510

  free energy =  -0.143578141923E+04  energy without entropy=  -0.143580816438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0889
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4388: real time    3.4392
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6223

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4219069E-03  (-0.6287406E-03)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6158387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.1107  2.1107  1.7286  1.7286  1.6763  1.3830  1.3830  1.1736  1.1736  0.9934
  0.9934  0.8664  0.7862  0.7862  0.6874  0.6874  0.5570  0.5570  0.2524  0.2524
  0.3838  0.3838  0.4919  0.4919  0.2392  0.5551  0.4305  0.4305  0.3671  0.3671
  0.4735  0.4386  0.4123  0.4123  0.3543  0.3543  0.3347  0.3347

  free energy =  -0.143578184114E+04  energy without entropy=  -0.143580887657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0711
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2987: real time    2.2989
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3606: real time    2.3977

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3369930E-04  (-0.7349634E-04)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6158387 magnetization 

  free energy =  -0.143578187484E+04  energy without entropy=  -0.143580878474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.88342-17035.96744-17077.11831  -215.07664  -394.13460   -81.44577
  Hartree  2483.43031  2670.09033  2720.43622  -204.00412  -354.14742   -93.19390
  E(xc)   -3991.46873 -3989.41583 -3985.98891     2.00859    -0.37454    -0.19642
  Local    2457.91135  2070.86343  2053.07772   419.95627   756.44838   178.83141
  n-local -2670.17988 -2670.17988 -2670.17988     0.00000     0.00000     0.00000
  augment  1409.70955  1409.70955  1409.70955     0.00000     0.00000     0.00000
  Kinetic 10505.22309 10498.56804 10487.37475     0.70181    -2.84123     1.54112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.88921   -21.96328   -38.32034     3.58593     4.95059     5.53644
  in kB     -14.12846   -15.60180   -27.22117     2.54729     3.51669     3.93286
  external pressure =      -18.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.32 kB
  Total+kin.     5.423       4.799     -11.179       3.444       3.561       3.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.78187484 eV

  energy  without entropy=    -1435.80878474  energy(sigma->0) =    -1435.79084481
 
 d Force =-0.4012294E-01[-0.175E+00, 0.944E-01]  d Energy =-0.4057559E-01 0.453E-03
 d Force =-0.1120363E+02[-0.132E+02,-0.918E+01]  d Ewald  =-0.1120518E+02 0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1362


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.781875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.383187 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5376: real time    0.6203
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4638.94       4579.17

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6184: real time   16.0083


--------------------------------------- Iteration   2145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0693
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7705: real time    3.7710
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9029: real time    3.9328

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5432915E-01  (-0.5756923E-02)
 number of electron     895.9999734 magnetization 
 augmentation part      199.6186986 magnetization 

  free energy =  -0.143572751199E+04  energy without entropy=  -0.143576256412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0718
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6334: real time    3.6338
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.8042

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9492912E-02  (-0.1025927E-01)
 number of electron     895.9999734 magnetization 
 augmentation part      199.6166741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1233  1.7955  1.7236  1.7236  1.5997  1.4340  1.4340  1.2243  1.0502  1.0502
  0.9033  0.9033  0.7451  0.7451  0.5686  0.5686  0.6022  0.5306  0.5306  0.2621
  0.2621  0.3435  0.3435  0.4654  0.4654  0.4610  0.4610  0.3795  0.3795  0.2701
  0.4037  0.4037  0.3709  0.3709  0.3410

  free energy =  -0.143573700490E+04  energy without entropy=  -0.143577233562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0755
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4848: real time    3.4851
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6181: real time    3.6572

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3950938E-03  (-0.6247485E-03)
 number of electron     895.9999734 magnetization 
 augmentation part      199.6163119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.1174  1.8482  1.8482  1.7740  1.3858  1.3858  1.4179  1.2993  1.0695  1.0695
  0.9190  0.9190  0.7472  0.7472  0.5459  0.5459  0.6314  0.6314  0.2953  0.2953
  0.4338  0.4338  0.5303  0.5303  0.5300  0.2523  0.3652  0.3652  0.3192  0.3192
  0.4394  0.4394  0.3819  0.3819  0.3912  0.3439

  free energy =  -0.143573740000E+04  energy without entropy=  -0.143577268533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0788
    SETDIJ:  cpu time    0.0244: real time    0.0254
     EDDAV:  cpu time    2.3128: real time    2.3132
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3916: real time    2.4200

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2247539E-04  (-0.8392225E-04)
 number of electron     895.9999734 magnetization 
 augmentation part      199.6163119 magnetization 

  free energy =  -0.143573742247E+04  energy without entropy=  -0.143577285008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.53232-17027.20323-17073.28353  -199.80850  -378.10931   -85.64558
  Hartree  2482.46259  2676.20738  2725.15682  -194.87416  -343.64312   -95.35324
  E(xc)   -3991.51634 -3989.40544 -3986.00634     1.96415    -0.37487    -0.20526
  Local    2461.75528  2056.06806  2044.92085   395.46719   729.46250   184.88782
  n-local -2670.87823 -2670.87823 -2670.87823     0.00000     0.00000     0.00000
  augment  1409.61163  1409.61163  1409.61163     0.00000     0.00000     0.00000
  Kinetic 10505.23646 10499.28487 10487.87305     0.68187    -1.84686     1.60029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.49240   -21.94643   -38.23722     3.43055     5.48834     5.28402
  in kB     -14.55695   -15.58983   -27.16212     2.43692     3.89869     3.75355
  external pressure =      -19.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.44 kB
  Total+kin.     4.982       5.031     -11.329       3.284       3.985       3.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73742247 eV

  energy  without entropy=    -1435.77285008  energy(sigma->0) =    -1435.74923168
 
 d Force =-0.4380803E-01[-0.179E+00, 0.909E-01]  d Energy =-0.4445237E-01 0.644E-03
 d Force =-0.9949101E+01[-0.120E+02,-0.793E+01]  d Ewald  =-0.9950479E+01 0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.737422  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.338735 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5265: real time    0.6143
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4643.02       4577.77

    ORTHCH:  cpu time    0.2511: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6333: real time   15.9308


--------------------------------------- Iteration   2146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7957: real time    3.7963
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9289: real time    3.9577

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5850918E-01  (-0.6082630E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6197824 magnetization 

  free energy =  -0.143567889081E+04  energy without entropy=  -0.143572055262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6342: real time    3.6346
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7669: real time    3.8014

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9405762E-02  (-0.1011459E-01)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6203160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.2196  2.0161  1.9071  1.6046  1.5687  1.5687  1.2650  1.2650  0.9990  0.9990
  0.9816  0.9816  0.9031  0.9031  0.5647  0.5647  0.6550  0.6550  0.3006  0.3006
  0.4447  0.4447  0.5234  0.5234  0.2468  0.2468  0.5019  0.5019  0.3824  0.3824
  0.3269  0.3269  0.4337  0.4337  0.3870  0.3870  0.3476  0.3891

  free energy =  -0.143568829658E+04  energy without entropy=  -0.143572976054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0676
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4551: real time    3.4556
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5957: real time    3.6191

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3467664E-03  (-0.5976841E-03)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6199067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.1597  2.1597  1.9011  1.6816  1.6816  1.3981  1.2655  1.2655  1.0126  1.0126
  0.9937  0.9937  0.9184  0.9184  0.5651  0.5651  0.6611  0.6611  0.2995  0.2995
  0.2478  0.2478  0.4907  0.4907  0.5263  0.5263  0.4686  0.4686  0.3941  0.3941
  0.3261  0.3261  0.4351  0.4351  0.4601  0.3476  0.3783  0.3783  0.3951

  free energy =  -0.143568864334E+04  energy without entropy=  -0.143572989623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0675
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3192: real time    2.3195
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3951: real time    2.4154

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3576658E-04  (-0.7135774E-04)
 number of electron     895.9999867 magnetization 
 augmentation part      199.6199067 magnetization 

  free energy =  -0.143568867911E+04  energy without entropy=  -0.143572979876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5608: real time    0.5609
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.09283-17019.15476-17069.05386  -183.88354  -362.20330   -90.55491
  Hartree  2480.84717  2681.88312  2730.01840  -185.03873  -333.09217   -97.82213
  E(xc)   -3991.53511 -3989.40059 -3986.03817     1.91697    -0.36988    -0.21597
  Local    2467.20916  2042.42515  2036.40813   369.59220   702.46972   191.83385
  n-local -2671.55992 -2671.55992 -2671.55992     0.00000     0.00000     0.00000
  augment  1409.55352  1409.55352  1409.55352     0.00000     0.00000     0.00000
  Kinetic 10505.16675 10500.07161 10488.29149     0.68326    -0.86489     1.67873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.04274   -21.81335   -38.01189     3.27016     5.93949     4.91957
  in kB     -14.94788   -15.49529   -27.00206     2.32299     4.21916     3.49466
  external pressure =      -19.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.49 kB
  Total+kin.     4.546       5.347     -11.349       3.140       4.369       2.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68867911 eV

  energy  without entropy=    -1435.72979876  energy(sigma->0) =    -1435.70238566
 
 d Force =-0.4833680E-01[-0.183E+00, 0.864E-01]  d Energy =-0.4874336E-01 0.407E-03
 d Force =-0.8716213E+01[-0.107E+02,-0.670E+01]  d Ewald  =-0.8717447E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.688679  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.289992 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5318: real time    0.5964
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4643.58       4574.95

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6532: real time   15.8955


--------------------------------------- Iteration   2147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0700
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7597: real time    3.7601
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8921: real time    3.9225

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6205916E-01  (-0.5961195E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6252460 magnetization 

  free energy =  -0.143562658418E+04  energy without entropy=  -0.143566969383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6454: real time    3.6458
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7755: real time    3.8104

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8819857E-02  (-0.9426133E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6219148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.1883  2.0902  1.9370  1.7054  1.3329  1.0985  1.0985  1.1091  1.1091  0.8635
  0.8635  0.7791  0.7791  0.8199  0.8199  0.6088  0.6088  0.5933  0.5933  0.3296
  0.3296  0.5467  0.4404  0.4404  0.2550  0.2603  0.4556  0.4028  0.4028  0.4050
  0.4050  0.3086  0.3086  0.4078  0.3734  0.3379

  free energy =  -0.143563540404E+04  energy without entropy=  -0.143567893711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0623: real time    0.1305
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4857: real time    3.4861
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6419: real time    3.7108

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3467987E-03  (-0.5780834E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6225362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  2.1872  1.9754  1.9754  1.7197  1.3627  1.1521  1.1521  1.1219  1.1219  0.8748
  0.8748  0.8988  0.7874  0.7874  0.6027  0.6027  0.7294  0.6336  0.6336  0.3298
  0.3298  0.4396  0.4396  0.5228  0.2560  0.2560  0.4875  0.3660  0.3660  0.3142
  0.3142  0.3992  0.3992  0.3923  0.3923  0.4110  0.3724

  free energy =  -0.143563575084E+04  energy without entropy=  -0.143567911866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0690
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3653: real time    2.3656
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4367: real time    2.4631

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2689925E-04  (-0.7087874E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6225362 magnetization 

  free energy =  -0.143563577774E+04  energy without entropy=  -0.143567918819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.50811-17011.89880-17064.36793  -167.49333  -346.54193   -96.08760
  Hartree  2478.93781  2686.89217  2734.60240  -174.61165  -322.79006  -100.29518
  E(xc)   -3991.53596 -3989.39946 -3986.08633     1.86709    -0.35184    -0.22413
  Local    2473.68293  2030.06585  2027.74121   342.62205   675.94362   199.37392
  n-local -2672.21958 -2672.21958 -2672.21958     0.00000     0.00000     0.00000
  augment  1409.49413  1409.49413  1409.49413     0.00000     0.00000     0.00000
  Kinetic 10505.11140 10500.93063 10488.64152     0.69121     0.07167     1.74271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.66886   -21.76653   -37.82605     3.07535     6.33146     4.50971
  in kB     -15.39265   -15.46203   -26.87005     2.18460     4.49761     3.20351
  external pressure =      -19.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.58 kB
  Total+kin.     4.026       5.600     -11.366       2.992       4.731       2.639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.63577774 eV

  energy  without entropy=    -1435.67918819  energy(sigma->0) =    -1435.65024789
 
 d Force =-0.5248643E-01[-0.186E+00, 0.813E-01]  d Energy =-0.5290137E-01 0.415E-03
 d Force =-0.7526347E+01[-0.955E+01,-0.550E+01]  d Ewald  =-0.7527392E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.635778  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.237090 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5336: real time    0.6087
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4644.84       4577.06

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7056: real time   16.0540


--------------------------------------- Iteration   2148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0734
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8423: real time    3.8427
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9731: real time    4.0057

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.6465591E-01  (-0.5087349E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6258931 magnetization 

  free energy =  -0.143557109493E+04  energy without entropy=  -0.143561244042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0796
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6346: real time    3.6349
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8097

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8079556E-02  (-0.8740761E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6226812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7569
  2.1870  2.0643  1.8592  1.7584  1.3524  1.3008  1.3008  1.1102  1.1102  0.9481
  0.9481  0.8004  0.8004  0.8282  0.5934  0.5934  0.7447  0.7036  0.7036  0.5153
  0.5153  0.2065  0.3365  0.3365  0.4261  0.4261  0.5285  0.2678  0.2767  0.4580
  0.4580  0.3944  0.3944  0.4021  0.4021  0.4197  0.3411  0.3411  0.3648

  free energy =  -0.143557917449E+04  energy without entropy=  -0.143562041936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0700
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3704: real time    3.3707
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5008: real time    3.5360

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3245165E-03  (-0.4868544E-03)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6233408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.1584  1.9961  1.9961  1.7355  1.2783  1.2783  1.2116  1.2116  0.8676  0.8676
  0.8713  0.8713  0.7256  0.7256  0.7137  0.7137  0.5511  0.5511  0.3723  0.3723
  0.5625  0.4517  0.4517  0.2373  0.3239  0.3239  0.4183  0.4183  0.4463  0.2735
  0.2942  0.3447  0.3657  0.3657  0.3755

  free energy =  -0.143557949900E+04  energy without entropy=  -0.143562066528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0683
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2386: real time    2.2388
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3026: real time    2.3350

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1471250E-04  (-0.6139156E-04)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6233408 magnetization 

  free energy =  -0.143557951372E+04  energy without entropy=  -0.143562073867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.69993-17005.48640-17059.18875  -150.83243  -331.24899  -102.14155
  Hartree  2476.77791  2691.49961  2738.85785  -163.63033  -312.62935  -102.89670
  E(xc)   -3991.52469 -3989.40896 -3986.16480     1.81831    -0.32258    -0.23425
  Local    2481.12171  2018.91689  2018.94515   314.81885   649.90924   207.49649
  n-local -2672.80861 -2672.80861 -2672.80861     0.00000     0.00000     0.00000
  augment  1409.43164  1409.43164  1409.43164     0.00000     0.00000     0.00000
  Kinetic 10504.98290 10501.73860 10488.94075     0.69428     0.94488     1.80456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.35055   -21.74869   -37.61823     2.86869     6.65320     4.02855
  in kB     -15.87689   -15.44936   -26.72242     2.03780     4.72615     2.86172
  external pressure =      -19.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.69 kB
  Total+kin.     3.438       5.830     -11.334       2.853       5.062       2.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57951372 eV

  energy  without entropy=    -1435.62073867  energy(sigma->0) =    -1435.59325537
 
 d Force =-0.5570891E-01[-0.189E+00, 0.774E-01]  d Energy =-0.5626402E-01 0.555E-03
 d Force =-0.6398520E+01[-0.843E+01,-0.436E+01]  d Ewald  =-0.6399434E+01 0.914E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.579514  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.180826 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5373: real time    0.6101
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4643.58       4578.75

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5280: real time   15.8172


--------------------------------------- Iteration   2149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0703
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7637: real time    3.7640
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8927: real time    3.9234

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6728727E-01  (-0.5195494E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6246219 magnetization 

  free energy =  -0.143551221174E+04  energy without entropy=  -0.143554675462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6475: real time    3.6479
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8142

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8080472E-02  (-0.8713186E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6247250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  2.2161  1.9584  1.9584  1.7873  1.2137  1.2137  1.2298  1.2298  0.9194  0.9194
  0.9102  0.8151  0.8151  0.6960  0.6960  0.6211  0.6211  0.6282  0.6282  0.3692
  0.3692  0.5107  0.5107  0.2415  0.2415  0.3541  0.3541  0.4708  0.4708  0.3957
  0.3957  0.4119  0.3153  0.3433  0.3433  0.3776  0.3776

  free energy =  -0.143552029221E+04  energy without entropy=  -0.143555498658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0705
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3892: real time    3.3897
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5195: real time    3.5544

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3683355E-03  (-0.4711963E-03)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6245790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  2.2461  2.0073  2.0073  1.7027  1.3032  1.3032  1.1698  1.1698  0.9587  0.9587
  0.9252  0.7826  0.7826  0.8382  0.8382  0.5639  0.5639  0.7162  0.6005  0.6005
  0.3738  0.3738  0.5563  0.4208  0.4208  0.4719  0.4719  0.2271  0.3384  0.3384
  0.2689  0.2689  0.3949  0.3949  0.3481  0.3481  0.3348  0.3933

  free energy =  -0.143552066054E+04  energy without entropy=  -0.143555531444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0729
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1800: real time    2.1804
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2537: real time    2.2835

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3696841E-04  (-0.4879674E-04)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6245790 magnetization 

  free energy =  -0.143552069751E+04  energy without entropy=  -0.143555534689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0644: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.57461-16999.94594-17053.50508  -134.09693  -316.44742  -108.60320
  Hartree  2474.17097  2695.25294  2742.75921  -152.84013  -302.75526  -105.50150
  E(xc)   -3991.49475 -3989.41922 -3986.26180     1.77055    -0.28412    -0.24854
  Local    2489.58139  2009.30912  2009.98263   287.13149   624.62733   215.98988
  n-local -2673.34653 -2673.34653 -2673.34653     0.00000     0.00000     0.00000
  augment  1409.38950  1409.38950  1409.38950     0.00000     0.00000     0.00000
  Kinetic 10504.90305 10502.56860 10489.25067     0.68326     1.74303     1.87518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.00247   -21.82302   -37.36289     2.64824     6.88356     3.51182
  in kB     -16.34000   -15.50216   -26.54104     1.88120     4.88980     2.49465
  external pressure =      -19.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.80 kB
  Total+kin.     2.844       5.988     -11.235       2.720       5.345       1.897


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52069751 eV

  energy  without entropy=    -1435.55534689  energy(sigma->0) =    -1435.53224730
 
 d Force =-0.5805163E-01[-0.190E+00, 0.740E-01]  d Energy =-0.5881620E-01 0.765E-03
 d Force =-0.5348110E+01[-0.740E+01,-0.330E+01]  d Ewald  =-0.5348868E+01 0.758E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.520698  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.122010 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5379: real time    0.5980
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4642.03       4576.08

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4039: real time   15.6765


--------------------------------------- Iteration   2150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0701
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7875: real time    3.7879
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9177: real time    3.9473

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6940722E-01  (-0.6034721E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.6284015 magnetization 

  free energy =  -0.143545125332E+04  energy without entropy=  -0.143547580152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.1386
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6701: real time    3.6705
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8101: real time    3.9043

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8790188E-02  (-0.9482235E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.6262231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.2737  2.1099  1.6025  1.6025  1.6579  1.5604  1.0089  1.0089  0.9322  0.9322
  0.7742  0.7742  0.6502  0.6502  0.5888  0.5888  0.6695  0.6695  0.6289  0.3594
  0.3594  0.5078  0.5078  0.2413  0.2413  0.4384  0.4384  0.3241  0.3241  0.2990
  0.3561  0.3561  0.4085  0.3714  0.3714

  free energy =  -0.143546004351E+04  energy without entropy=  -0.143548485901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.1619
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4646: real time    3.4649
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.6067: real time    3.7215

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4072831E-03  (-0.5517089E-03)
 number of electron     895.9999902 magnetization 
 augmentation part      199.6260488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.2719  2.1020  1.5996  1.5996  1.6740  1.5849  0.9989  0.9989  0.9606  0.9606
  0.6997  0.6997  0.7657  0.7657  0.7453  0.7453  0.5567  0.5567  0.5219  0.5219
  0.3660  0.3660  0.5721  0.2380  0.2380  0.3232  0.3232  0.2961  0.3872  0.3872
  0.4663  0.4247  0.4247  0.3700  0.3700  0.3946

  free energy =  -0.143546045079E+04  energy without entropy=  -0.143548516516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0772
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2786: real time    2.2805
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3428: real time    2.3854

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3593358E-04  (-0.6499116E-04)
 number of electron     895.9999902 magnetization 
 augmentation part      199.6260488 magnetization 

  free energy =  -0.143546048673E+04  energy without entropy=  -0.143548529055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.02493-16995.28230-17047.33250  -117.48017  -302.25753  -115.35320
  Hartree  2471.44514  2698.69901  2746.69779  -141.59892  -293.48952  -108.19101
  E(xc)   -3991.44703 -3989.42799 -3986.37430     1.72376    -0.23519    -0.26742
  Local    2498.76995  2000.93813  2000.60724   259.10639   600.56439   224.80374
  n-local -2673.85038 -2673.85038 -2673.85038     0.00000     0.00000     0.00000
  augment  1409.36734  1409.36734  1409.36734     0.00000     0.00000     0.00000
  Kinetic 10504.78597 10503.31633 10489.50927     0.64270     2.43508     1.94278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.58541   -21.87134   -37.00702     2.39376     7.01723     2.93490
  in kB     -16.75409   -15.53649   -26.28824     1.70043     4.98475     2.08483
  external pressure =      -19.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.87 kB
  Total+kin.     2.275       6.155     -11.030       2.579       5.575       1.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46048673 eV

  energy  without entropy=    -1435.48529055  energy(sigma->0) =    -1435.46875467
 
 d Force =-0.5955367E-01[-0.191E+00, 0.717E-01]  d Energy =-0.6021078E-01 0.657E-03
 d Force =-0.4385528E+01[-0.645E+01,-0.233E+01]  d Ewald  =-0.4386096E+01 0.568E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1140


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.460487  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.061799 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5192: real time    0.5870
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4643.86       4576.08

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6162: real time   16.0595


--------------------------------------- Iteration   2151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0797
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8032: real time    3.8035
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9310: real time    3.9731

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6971907E-01  (-0.6856149E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6301734 magnetization 

  free energy =  -0.143539073172E+04  energy without entropy=  -0.143540382148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0723
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6430: real time    3.6433
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.8097

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8810495E-02  (-0.9515592E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6265501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.2686  2.1014  1.7972  1.5790  1.5790  1.5914  1.0105  1.0105  1.0424  1.0424
  0.7558  0.7558  0.7547  0.7547  0.7756  0.5918  0.5918  0.7112  0.6404  0.6404
  0.5097  0.5097  0.3633  0.3633  0.2183  0.4758  0.4758  0.2570  0.3178  0.3178
  0.3324  0.3324  0.4194  0.4194  0.3734  0.3734  0.3766  0.3613

  free energy =  -0.143539954222E+04  energy without entropy=  -0.143541268841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0791
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4124: real time    3.4131
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5433: real time    3.5873

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4177141E-03  (-0.5418659E-03)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6275179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.2621  2.1060  1.7704  1.6503  1.5741  1.5741  1.0628  1.0628  0.9873  0.9873
  0.7910  0.7910  0.8115  0.8115  0.8258  0.5619  0.5619  0.6837  0.6243  0.6243
  0.5442  0.5442  0.3570  0.3570  0.4935  0.4935  0.2298  0.2510  0.3102  0.3102
  0.3625  0.3625  0.4695  0.4695  0.3144  0.3838  0.3838  0.3660  0.3792

  free energy =  -0.143539995993E+04  energy without entropy=  -0.143541309497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2241: real time    2.2244
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2865: real time    2.3223

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4109113E-04  (-0.6166647E-04)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6275179 magnetization 

  free energy =  -0.143540000102E+04  energy without entropy=  -0.143541309219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5705: real time    0.5707
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.92813-16991.47834-17040.71519  -101.16778  -288.79611  -122.27301
  Hartree  2468.57353  2701.34731  2750.02259  -130.45635  -284.91337  -110.84922
  E(xc)   -3991.38723 -3989.43656 -3986.50781     1.68226    -0.17854    -0.29254
  Local    2508.45970  1994.07213  1991.35490   231.49463   577.92215   233.72399
  n-local -2674.27847 -2674.27847 -2674.27847     0.00000     0.00000     0.00000
  augment  1409.34773  1409.34773  1409.34773     0.00000     0.00000     0.00000
  Kinetic 10504.68952 10504.00242 10489.80669     0.56041     3.01852     2.04487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.15482   -22.05525   -36.60104     2.11317     7.05264     2.35410
  in kB     -17.15857   -15.66712   -25.99985     1.50111     5.00990     1.67225
  external pressure =      -19.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.95 kB
  Total+kin.     1.694       6.213     -10.755       2.433       5.749       1.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.40000102 eV

  energy  without entropy=    -1435.41309219  energy(sigma->0) =    -1435.40436474
 
 d Force =-0.5985455E-01[-0.190E+00, 0.701E-01]  d Energy =-0.6048571E-01 0.631E-03
 d Force =-0.3517654E+01[-0.559E+01,-0.144E+01]  d Ewald  =-0.3518065E+01 0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.400001  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.001314 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5223: real time    0.6090
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4645.55       4575.23

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4795: real time   15.8130


--------------------------------------- Iteration   2152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0647
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7873: real time    3.7876
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9150: real time    3.9418

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6696572E-01  (-0.5931346E-02)
 number of electron     895.9999605 magnetization 
 augmentation part      199.6298660 magnetization 

  free energy =  -0.143533299421E+04  energy without entropy=  -0.143533410166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0689
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6280: real time    3.6283
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7651: real time    3.7913

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7865285E-02  (-0.8466656E-02)
 number of electron     895.9999605 magnetization 
 augmentation part      199.6281543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  2.2065  2.0899  1.7244  1.7244  1.6214  1.2773  1.2773  0.9440  0.9440  0.8072
  0.8072  0.7576  0.7576  0.7719  0.7719  0.7211  0.5316  0.5316  0.3775  0.3775
  0.5473  0.5473  0.2419  0.2419  0.3896  0.3896  0.4476  0.4476  0.3092  0.3092
  0.4019  0.4019  0.3196  0.4188  0.3630  0.3773

  free energy =  -0.143534085950E+04  energy without entropy=  -0.143534226266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0783
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4486: real time    3.4489
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5917: real time    3.6207

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3540886E-03  (-0.4947407E-03)
 number of electron     895.9999605 magnetization 
 augmentation part      199.6282243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  2.1977  2.0905  1.7516  1.7516  1.6268  1.3246  1.3246  0.9606  0.9606  0.8132
  0.8132  0.8464  0.8464  0.7455  0.7455  0.7224  0.5335  0.5335  0.5491  0.5491
  0.3596  0.3596  0.2227  0.2391  0.5083  0.3463  0.3463  0.4782  0.4005  0.4005
  0.3207  0.3207  0.4032  0.4032  0.4029  0.3626  0.3370

  free energy =  -0.143534121358E+04  energy without entropy=  -0.143534271864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0771
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3270: real time    2.3273
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4002: real time    2.4321

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3767267E-04  (-0.5739461E-04)
 number of electron     895.9999605 magnetization 
 augmentation part      199.6282243 magnetization 

  free energy =  -0.143534125126E+04  energy without entropy=  -0.143534278129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17281.15021-16988.49718-17033.72603   -85.33395  -276.17477  -129.24853
  Hartree  2465.50403  2703.88739  2753.44765  -119.42319  -276.99578  -113.43949
  E(xc)   -3991.31612 -3989.44495 -3986.65561     1.64785    -0.11325    -0.32503
  Local    2518.69981  1988.13115  1981.66548   204.49820   556.78439   242.61134
  n-local -2674.69763 -2674.69763 -2674.69763     0.00000     0.00000     0.00000
  augment  1409.34252  1409.34252  1409.34252     0.00000     0.00000     0.00000
  Kinetic 10504.59564 10504.62677 10490.10903     0.42915     3.47228     2.17843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.65346   -22.28342   -36.14607     1.81807     6.97287     1.77672
  in kB     -17.51278   -15.82921   -25.67666     1.29148     4.95324     1.26211
  external pressure =      -19.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.01 kB
  Total+kin.     1.144       6.226     -10.411       2.290       5.853       0.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.34125126 eV

  energy  without entropy=    -1435.34278129  energy(sigma->0) =    -1435.34176127
 
 d Force =-0.5838928E-01[-0.187E+00, 0.702E-01]  d Energy =-0.5874976E-01 0.360E-03
 d Force =-0.2747743E+01[-0.484E+01,-0.657E+00]  d Ewald  =-0.2747996E+01 0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.341251  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.942564 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5148: real time    0.5782
    FEWALD:  cpu time    0.0086: real time    0.0098

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4641.75       4575.23

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6268: real time   15.8876


--------------------------------------- Iteration   2153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0958
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7620: real time    3.7624
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8908: real time    3.9480

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6334917E-01  (-0.4633202E-02)
 number of electron     895.9999522 magnetization 
 augmentation part      199.6334591 magnetization 

  free energy =  -0.143527786441E+04  energy without entropy=  -0.143526948171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6744: real time    3.6747
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8120: real time    3.8365

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7049516E-02  (-0.7712863E-02)
 number of electron     895.9999522 magnetization 
 augmentation part      199.6296271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  2.1972  2.0412  1.7452  1.7452  1.6326  1.3663  1.3663  1.0210  1.0210  1.0360
  1.0360  0.8505  0.8505  0.6438  0.6438  0.7211  0.7211  0.7226  0.5272  0.5272
  0.5983  0.3698  0.3698  0.2189  0.2512  0.3328  0.3328  0.4456  0.4456  0.3948
  0.3948  0.3069  0.3069  0.3968  0.3968  0.3728  0.3728  0.3669  0.4028

  free energy =  -0.143528491393E+04  energy without entropy=  -0.143527646621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0738
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4158: real time    3.4161
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5439: real time    3.5834

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2997592E-03  (-0.4233417E-03)
 number of electron     895.9999522 magnetization 
 augmentation part      199.6300359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.2918  2.1140  1.7107  1.7107  1.4380  1.3668  1.3668  1.0954  1.0954  0.9020
  0.9020  0.8519  0.8519  0.5744  0.5744  0.7104  0.7104  0.3977  0.3977  0.4412
  0.4412  0.2331  0.3531  0.3531  0.4728  0.4728  0.4629  0.3019  0.3019  0.3442
  0.3442  0.3781  0.3781  0.3608  0.3401

  free energy =  -0.143528521369E+04  energy without entropy=  -0.143527678350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.2731
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1510: real time    2.1512
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2140: real time    2.4518

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2576322E-04  (-0.4487056E-04)
 number of electron     895.9999522 magnetization 
 augmentation part      199.6300359 magnetization 

  free energy =  -0.143528523945E+04  energy without entropy=  -0.143527668962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.54645-16986.28233-17026.46770   -70.13860  -264.49744  -136.17520
  Hartree  2462.50880  2705.91707  2756.34603  -108.74791  -269.88897  -115.94848
  E(xc)   -3991.24163 -3989.46309 -3986.82836     1.62467    -0.03722    -0.36945
  Local    2529.00890  1983.43233  1972.22321   178.54305   537.44827   251.31729
  n-local -2675.05662 -2675.05662 -2675.05662     0.00000     0.00000     0.00000
  augment  1409.32448  1409.32448  1409.32448     0.00000     0.00000     0.00000
  Kinetic 10504.47705 10505.19636 10490.43641     0.25288     3.76860     2.38676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.15696   -22.56329   -35.65405     1.53409     6.79323     1.21091
  in kB     -17.87045   -16.02802   -25.32715     1.08975     4.82563     0.86018
  external pressure =      -19.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.08 kB
  Total+kin.     0.575       6.186     -10.007       2.168       5.896       0.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28523945 eV

  energy  without entropy=    -1435.27668962  energy(sigma->0) =    -1435.28238951
 
 d Force =-0.5571307E-01[-0.183E+00, 0.720E-01]  d Energy =-0.5601181E-01 0.299E-03
 d Force =-0.2076958E+01[-0.418E+01, 0.291E-01]  d Ewald  =-0.2077043E+01 0.849E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.285239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.886552 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5441: real time    0.6263
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4645.41       4577.77

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4374: real time   15.9635


--------------------------------------- Iteration   2154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0698
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7801: real time    3.7804
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9114: real time    3.9408

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5922898E-01  (-0.4336223E-02)
 number of electron     895.9999512 magnetization 
 augmentation part      199.6336040 magnetization 

  free energy =  -0.143522598471E+04  energy without entropy=  -0.143520938017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0839
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.6519: real time    3.6522
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7828: real time    3.8307

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6513022E-02  (-0.7155872E-02)
 number of electron     895.9999512 magnetization 
 augmentation part      199.6290679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.2688  2.1772  1.8739  1.8739  1.4204  1.4204  1.3312  1.1225  1.1225  0.9710
  0.9710  0.9502  0.9502  0.7254  0.7254  0.5627  0.5627  0.6045  0.6045  0.3858
  0.3858  0.3765  0.3765  0.5384  0.2446  0.4754  0.4754  0.3522  0.3522  0.3091
  0.3261  0.3261  0.3764  0.3764  0.4049  0.4049  0.3802

  free energy =  -0.143523249773E+04  energy without entropy=  -0.143521608627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0727
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4017: real time    3.4021
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5329: real time    3.5693

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3152920E-03  (-0.4072741E-03)
 number of electron     895.9999512 magnetization 
 augmentation part      199.6304670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2379  2.2248  1.8993  1.8993  1.4626  1.4258  1.4258  1.1216  1.1216  1.0492
  1.0492  0.8962  0.8962  0.6085  0.6085  0.7016  0.7016  0.6167  0.6167  0.4771
  0.4771  0.3838  0.3838  0.3687  0.3687  0.2458  0.4736  0.4589  0.4589  0.3739
  0.3739  0.2978  0.2978  0.3219  0.3663  0.3663  0.4340  0.4066

  free energy =  -0.143523281302E+04  energy without entropy=  -0.143521641051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0726
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1334: real time    2.1336
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2064: real time    2.2333

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2256541E-04  (-0.4435893E-04)
 number of electron     895.9999512 magnetization 
 augmentation part      199.6304670 magnetization 

  free energy =  -0.143523283559E+04  energy without entropy=  -0.143521647926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0391: real time    0.0391
    FORNL :  cpu time    0.5690: real time    0.5710
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.96336-16984.76364-17019.06701   -55.72517  -253.85937  -142.96305
  Hartree  2459.63181  2707.65583  2758.98579   -98.29373  -263.33881  -118.34250
  E(xc)   -3991.16727 -3989.49280 -3987.02518     1.61103     0.04986    -0.42207
  Local    2539.24332  1979.73523  1962.91788   153.64703   519.75398   259.75280
  n-local -2675.36735 -2675.36735 -2675.36735     0.00000     0.00000     0.00000
  augment  1409.29351  1409.29351  1409.29351     0.00000     0.00000     0.00000
  Kinetic 10504.34171 10505.70618 10490.78891     0.05187     3.90590     2.66548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.61911   -22.86453   -35.10493     1.29104     6.51156     0.69065
  in kB     -18.19875   -16.24200   -24.93707     0.91710     4.62554     0.49061
  external pressure =      -19.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.13 kB
  Total+kin.     0.022       6.113      -9.531       2.088       5.873      -0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23283559 eV

  energy  without entropy=    -1435.21647926  energy(sigma->0) =    -1435.22738348
 
 d Force =-0.5206121E-01[-0.179E+00, 0.746E-01]  d Energy =-0.5240386E-01 0.343E-03
 d Force =-0.1502542E+01[-0.362E+01, 0.619E+00]  d Ewald  =-0.1502480E+01-0.615E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.232836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.834148 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5393: real time    0.6036
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4644.70       4576.78

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4021: real time   15.7316


--------------------------------------- Iteration   2155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0688
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7525: real time    3.7528
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    3.9122

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5532963E-01  (-0.4736879E-02)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6335658 magnetization 

  free energy =  -0.143517748339E+04  energy without entropy=  -0.143515519779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0727
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6754: real time    3.6757
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8082: real time    3.8443

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6573101E-02  (-0.7279934E-02)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6316642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2866  2.1419  1.7171  1.7171  1.6578  1.6578  1.1483  1.1483  1.0740  1.0740
  0.8466  0.8466  0.6490  0.6490  0.5459  0.5459  0.6149  0.6149  0.3606  0.3606
  0.2151  0.5413  0.4106  0.4106  0.4776  0.4776  0.4600  0.3899  0.3899  0.3671
  0.3671  0.3906  0.3046  0.3046  0.3142

  free energy =  -0.143518405649E+04  energy without entropy=  -0.143516196932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0917
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.4770: real time    3.4775
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6073: real time    3.6672

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3467017E-03  (-0.4307791E-03)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6317538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.3224  2.1389  1.7640  1.7640  1.7277  1.6384  1.1304  1.1304  1.1455  1.1455
  0.8397  0.8397  0.5772  0.5772  0.6286  0.6286  0.6745  0.6745  0.5323  0.5323
  0.3310  0.3310  0.4220  0.4220  0.2397  0.4674  0.4527  0.4015  0.4015  0.3799
  0.3799  0.3135  0.3135  0.3683  0.3683  0.3117

  free energy =  -0.143518440319E+04  energy without entropy=  -0.143516222550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.1403
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1642: real time    2.1645
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2687: real time    2.3298

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2854224E-04  (-0.4840329E-04)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6317538 magnetization 

  free energy =  -0.143518443174E+04  energy without entropy=  -0.143516232617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.2016: real time    0.2017
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17303.23822-16983.85846-17011.67611   -42.21518  -244.34232  -149.53690
  Hartree  2456.87847  2709.24876  2761.25936   -88.35748  -257.87882  -120.69413
  E(xc)   -3991.08647 -3989.52693 -3987.23809     1.60788     0.14584    -0.48676
  Local    2549.24421  1976.79560  1953.96804   130.20011   504.36363   267.90508
  n-local -2675.63303 -2675.63303 -2675.63303     0.00000     0.00000     0.00000
  augment  1409.27789  1409.27789  1409.27789     0.00000     0.00000     0.00000
  Kinetic 10504.18764 10506.20349 10491.18699    -0.16817     3.87473     3.05191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.00100   -23.12417   -34.48642     1.06714     6.16306     0.23920
  in kB     -18.47002   -16.42644   -24.49771     0.75805     4.37798     0.16992
  external pressure =      -19.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.14 kB
  Total+kin.    -0.485       6.050      -8.975       2.036       5.806      -0.494


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18443174 eV

  energy  without entropy=    -1435.16232617  energy(sigma->0) =    -1435.17706322
 
 d Force =-0.4796801E-01[-0.174E+00, 0.783E-01]  d Energy =-0.4840385E-01 0.436E-03
 d Force =-0.1021285E+01[-0.316E+01, 0.111E+01]  d Ewald  =-0.1021093E+01-0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.184432  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.785744 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5411: real time    0.6131
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4641.33       4575.09

    ORTHCH:  cpu time    0.2612: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5446: real time   15.8815


--------------------------------------- Iteration   2156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0711
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6978: real time    3.6982
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8280: real time    3.8592

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5124752E-01  (-0.4735851E-02)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6368539 magnetization 

  free energy =  -0.143513315567E+04  energy without entropy=  -0.143510649814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0704
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6691: real time    3.6694
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8000: real time    3.8345

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6712987E-02  (-0.7322331E-02)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6336540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.3342  2.1122  1.8689  1.8689  1.7293  1.5180  1.1846  1.1846  1.2293  1.2293
  0.7998  0.7998  0.7701  0.7701  0.5619  0.5619  0.5934  0.5934  0.5702  0.5702
  0.4802  0.4802  0.3543  0.3543  0.5032  0.4455  0.4455  0.4567  0.3905  0.3905
  0.2824  0.2824  0.3683  0.3683  0.3095  0.3095  0.3450  0.3867

  free energy =  -0.143513986866E+04  energy without entropy=  -0.143511341342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0766
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3632: real time    3.3635
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5092: real time    3.5350

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3157317E-03  (-0.4061014E-03)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6337500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.3325  2.1158  1.8817  1.8817  1.7283  1.5229  1.2104  1.2104  1.2486  1.2486
  0.8444  0.8444  0.6520  0.6520  0.7283  0.7283  0.5196  0.5196  0.6050  0.6050
  0.5047  0.5047  0.5649  0.3946  0.3946  0.2363  0.3498  0.3498  0.4893  0.2786
  0.3966  0.3966  0.3191  0.3191  0.3711  0.3711  0.4465  0.3894  0.3894

  free energy =  -0.143514018439E+04  energy without entropy=  -0.143511369619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0773
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1710: real time    2.1712
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2357: real time    2.2769

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3479297E-04  (-0.4345542E-04)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6337500 magnetization 

  free energy =  -0.143514021918E+04  energy without entropy=  -0.143511368391E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0376: real time    0.0377
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.20457-16983.47749-17004.46871   -29.71015  -236.01619  -155.83962
  Hartree  2454.46998  2710.56757  2762.86565   -78.78219  -253.48124  -122.97685
  E(xc)   -3991.00739 -3989.56519 -3987.47043     1.61472     0.25096    -0.56123
  Local    2558.60444  1974.67021  1945.87074   108.14356   491.32429   275.68754
  n-local -2675.90440 -2675.90440 -2675.90440     0.00000     0.00000     0.00000
  augment  1409.26273  1409.26273  1409.26273     0.00000     0.00000     0.00000
  Kinetic 10504.05166 10506.67838 10491.63983    -0.40045     3.68577     3.54087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.35904   -23.39967   -33.83606     0.86549     5.76360    -0.14929
  in kB     -18.72436   -16.62215   -24.03573     0.61481     4.09422    -0.10605
  external pressure =      -19.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.13 kB
  Total+kin.    -0.982       5.956      -8.369       2.014       5.705      -0.765


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14021918 eV

  energy  without entropy=    -1435.11368391  energy(sigma->0) =    -1435.13137409
 
 d Force =-0.4383497E-01[-0.170E+00, 0.819E-01]  d Energy =-0.4421255E-01 0.378E-03
 d Force =-0.6224253E+00[-0.277E+01, 0.153E+01]  d Ewald  =-0.6221041E+00-0.321E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1410


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.140219  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.741532 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5340: real time    0.6050
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4646.11       4574.67

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3557: real time   15.6638


--------------------------------------- Iteration   2157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7742: real time    3.7745
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9048: real time    3.9352

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4786805E-01  (-0.5255305E-02)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6388043 magnetization 

  free energy =  -0.143509231634E+04  energy without entropy=  -0.143506205616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0810
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6723: real time    3.6726
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8033: real time    3.8485

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7201822E-02  (-0.7826637E-02)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6363077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.1967  1.8910  1.8910  1.8412  1.7475  1.2867  1.2867  0.9325  0.9325  0.9045
  0.8507  0.6648  0.6648  0.7547  0.7547  0.5505  0.5505  0.5689  0.5689  0.2088
  0.3771  0.3771  0.2946  0.2946  0.5307  0.5307  0.2851  0.4331  0.4331  0.4591
  0.4591  0.4719  0.3229  0.3554  0.3906  0.3906

  free energy =  -0.143509951816E+04  energy without entropy=  -0.143506911302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0735
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3677: real time    3.3680
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4996: real time    3.5366

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3454637E-03  (-0.4348203E-03)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6365190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.2086  1.8635  1.8635  1.8781  1.7648  1.2808  1.2808  0.9518  0.9518  0.8956
  0.8675  0.7180  0.7180  0.7391  0.7391  0.5530  0.5530  0.5978  0.5978  0.2145
  0.3779  0.3779  0.2888  0.2888  0.4045  0.4045  0.5181  0.5181  0.4904  0.4904
  0.4417  0.4417  0.2856  0.3248  0.3461  0.4332  0.3942

  free energy =  -0.143509986363E+04  energy without entropy=  -0.143506964920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2103: real time    2.2105
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2737: real time    2.3082

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3480143E-04  (-0.4854877E-04)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6365190 magnetization 

  free energy =  -0.143509989843E+04  energy without entropy=  -0.143506962697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.2088: real time    0.2088
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0415: real time    0.0432
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.69234-16983.52719-16997.63631   -18.28770  -228.93482  -161.83022
  Hartree  2452.49287  2711.75639  2763.91566   -69.86252  -250.00613  -125.11646
  E(xc)   -3990.92737 -3989.60680 -3987.71862     1.63317     0.36600    -0.64319
  Local    2567.09339  1973.18732  1938.71216    87.85766   480.55768   283.03419
  n-local -2676.17162 -2676.17162 -2676.17162     0.00000     0.00000     0.00000
  augment  1409.25478  1409.25478  1409.25478     0.00000     0.00000     0.00000
  Kinetic 10503.92886 10507.14466 10492.16609    -0.63590     3.33851     4.11778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.65290   -23.59393   -33.10933     0.70471     5.32124    -0.43791
  in kB     -18.93311   -16.76014   -23.51948     0.50060     3.77999    -0.31107
  external pressure =      -19.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.07 kB
  Total+kin.    -1.437       5.898      -7.684       2.035       5.570      -0.959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.09989843 eV

  energy  without entropy=    -1435.06962697  energy(sigma->0) =    -1435.08980794
 
 d Force =-0.3973380E-01[-0.165E+00, 0.858E-01]  d Energy =-0.4032075E-01 0.587E-03
 d Force =-0.2950858E+00[-0.245E+01, 0.186E+01]  d Ewald  =-0.2946726E+00-0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1653


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.099898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.701211 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5380: real time    0.6208
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.06 KBytes
  max/ min on nodes  :       4644.56       4570.17

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4640: real time   15.8401


--------------------------------------- Iteration   2158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0688
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7634: real time    3.7637
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9223

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4318507E-01  (-0.4537963E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6426460 magnetization 

  free energy =  -0.143505667856E+04  energy without entropy=  -0.143502288102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0678
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7069: real time    3.7073
       DOS:  cpu time    0.0019: real time    2.3048
    CHARGE:  cpu time    0.0564: real time    0.5116
    MIXING:  cpu time    0.0081: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time    3.8430: real time    6.6289

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6761789E-02  (-0.7408815E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.6396340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  2.1844  1.9484  1.9484  1.8000  1.5289  1.5289  1.1292  1.1292  0.9331  0.9331
  0.9162  0.9162  0.7582  0.7582  0.6290  0.6290  0.6707  0.5300  0.5300  0.2240
  0.2240  0.5739  0.5739  0.5316  0.5316  0.3981  0.3981  0.3084  0.3084  0.4330
  0.4330  0.4394  0.4394  0.3140  0.3140  0.4326  0.4326  0.3806  0.3806

  free energy =  -0.143506344035E+04  energy without entropy=  -0.143502966706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0897
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    3.3388: real time    3.3391
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4693: real time    3.5250

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3184624E-03  (-0.4085091E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.6399392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  1.9711  1.9253  1.9253  1.8086  1.4684  1.4684  1.0516  1.0516  0.8696  0.8696
  0.8552  0.8552  0.6063  0.6063  0.1543  0.5109  0.5109  0.2356  0.5441  0.5441
  0.5042  0.5042  0.5399  0.3459  0.3459  0.4200  0.4200  0.3173  0.3738  0.3738
  0.4588  0.4588  0.3937  0.3937  0.4418

  free energy =  -0.143506375881E+04  energy without entropy=  -0.143503004531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0618
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1482: real time    2.1485
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2187: real time    2.2386

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2957171E-04  (-0.4355424E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.6399392 magnetization 

  free energy =  -0.143506378838E+04  energy without entropy=  -0.143503002242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0377
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.53415-16983.91691-16991.38096    -8.00241  -223.13645  -167.48390
  Hartree  2450.86923  2713.04993  2764.04721   -61.64912  -247.54153  -127.10467
  E(xc)   -3990.85195 -3989.65490 -3987.98452     1.66289     0.48628    -0.73448
  Local    2574.62282  1971.96621  1933.06728    69.43960   472.18845   289.90236
  n-local -2676.46083 -2676.46083 -2676.46083     0.00000     0.00000     0.00000
  augment  1409.24310  1409.24310  1409.24310     0.00000     0.00000     0.00000
  Kinetic 10503.85273 10507.58020 10492.75323    -0.87195     2.86578     4.78288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.89054   -23.82468   -32.34697     0.57900     4.86254    -0.63780
  in kB     -19.10191   -16.92406   -22.97794     0.41130     3.45414    -0.45307
  external pressure =      -19.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.00 kB
  Total+kin.    -1.851       5.793      -6.954       2.097       5.419      -1.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06378838 eV

  energy  without entropy=    -1435.03002242  energy(sigma->0) =    -1435.05253306
 
 d Force =-0.3558213E-01[-0.161E+00, 0.894E-01]  d Energy =-0.3611004E-01 0.528E-03
 d Force =-0.2460962E-01[-0.219E+01, 0.214E+01]  d Ewald  =-0.2409473E-01-0.515E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1331


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.063788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.665101 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5308: real time    0.5998
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36840.66 KBytes
  max/ min on nodes  :       4648.36       4568.48

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3734: real time   18.4423


--------------------------------------- Iteration   2159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0625
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7862: real time    3.7866
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9137: real time    3.9390

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3946304E-01  (-0.5562144E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6458861 magnetization 

  free energy =  -0.143502429577E+04  energy without entropy=  -0.143498776482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0656
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7157: real time    3.7161
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8546: real time    3.8763

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7995312E-02  (-0.8659661E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6435205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  1.9600  1.9600  1.9378  1.7702  1.4918  1.4918  1.0984  1.0984  1.0789  1.0789
  0.9758  0.9758  0.6057  0.6057  0.1577  0.6349  0.6349  0.4922  0.4922  0.5211
  0.5211  0.5876  0.5876  0.2451  0.4011  0.4011  0.4321  0.4321  0.3001  0.3732
  0.3732  0.4550  0.4550  0.4353  0.3836  0.3836  0.3439

  free energy =  -0.143503229108E+04  energy without entropy=  -0.143499579973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4177: real time    3.4180
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    3.5468: real time    3.5770

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3796180E-03  (-0.4856376E-03)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6432052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  1.9543  1.9543  1.9815  1.7667  1.5026  1.5026  1.2228  1.2228  1.0748  1.0748
  0.9809  0.9809  0.6857  0.6857  0.1572  0.5856  0.5856  0.4926  0.4926  0.6180
  0.6180  0.2304  0.5074  0.5074  0.4073  0.4073  0.5560  0.4008  0.4008  0.4735
  0.4735  0.3033  0.3645  0.3645  0.3440  0.3766  0.4302  0.4302

  free energy =  -0.143503267070E+04  energy without entropy=  -0.143499620843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1119
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2068: real time    2.2071
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3176: real time    2.3469

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2240868E-04  (-0.5684051E-04)
 number of electron     895.9999802 magnetization 
 augmentation part      199.6432052 magnetization 

  free energy =  -0.143503269311E+04  energy without entropy=  -0.143499617364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5688: real time    0.5690
    STRESS:  cpu time    0.2069: real time    0.2070
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.56774-16984.56105-16985.90884     1.11242  -218.64092  -172.78976
  Hartree  2449.95806  2714.24681  2763.56637   -54.06779  -246.14384  -128.94190
  E(xc)   -3990.79373 -3989.71279 -3988.27035     1.70285     0.61581    -0.83051
  Local    2580.64910  1971.19124  1928.78638    52.82804   466.29183   296.29268
  n-local -2676.73431 -2676.73431 -2676.73431     0.00000     0.00000     0.00000
  augment  1409.20715  1409.20715  1409.20715     0.00000     0.00000     0.00000
  Kinetic 10503.83590 10507.96941 10493.37853    -1.10466     2.26926     5.48708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.07704   -24.02503   -31.60656     0.47086     4.39214    -0.78242
  in kB     -19.23439   -17.06638   -22.45198     0.33448     3.11999    -0.55580
  external pressure =      -19.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.92 kB
  Total+kin.    -2.223       5.689      -6.223       2.185       5.250      -1.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.03269311 eV

  energy  without entropy=    -1434.99617364  energy(sigma->0) =    -1435.02051995
 
 d Force =-0.3087269E-01[-0.155E+00, 0.936E-01]  d Energy =-0.3109528E-01 0.223E-03
 d Force = 0.2050567E+00[-0.196E+01, 0.237E+01]  d Ewald  = 0.2056286E+00-0.572E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.032693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.634006 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5224: real time    0.6024
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4649.48       4569.19

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6016: real time   15.9246


--------------------------------------- Iteration   2160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0779
    SETDIJ:  cpu time    0.0251: real time    0.0261
     EDDAV:  cpu time    3.7620: real time    3.7624
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8888: real time    3.9305

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3409578E-01  (-0.6701963E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6485032 magnetization 

  free energy =  -0.143499857492E+04  energy without entropy=  -0.143496077970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0642
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6944: real time    3.6947
       DOS:  cpu time    0.0022: real time    0.0043
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8336: real time    3.8562

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8377538E-02  (-0.9037327E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6481090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1983  1.9615  1.9185  1.9185  1.5562  1.5562  1.1937  1.0889  0.9606  0.9606
  0.8894  0.8894  0.6266  0.6266  0.7174  0.5575  0.5575  0.4893  0.4893  0.1846
  0.4246  0.4246  0.2665  0.5272  0.4096  0.4096  0.4639  0.4610  0.4610  0.4115
  0.4115  0.3615  0.3615  0.3180  0.3375

  free energy =  -0.143500695246E+04  energy without entropy=  -0.143496935795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0742
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3761: real time    3.3764
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5160: real time    3.5470

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4051643E-03  (-0.5036980E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6466631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1096  2.1096  1.9120  1.9120  1.5652  1.5652  1.1537  1.1537  1.0247  1.0247
  0.9030  0.9030  0.5990  0.5990  0.6634  0.6634  0.7175  0.4824  0.4824  0.1830
  0.4408  0.4408  0.2560  0.4809  0.4809  0.4110  0.4110  0.4593  0.4431  0.4431
  0.4032  0.4032  0.3168  0.3579  0.3579  0.3754

  free energy =  -0.143500735762E+04  energy without entropy=  -0.143496978300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0650
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1791: real time    2.1793
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2512: real time    2.2711

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3392666E-04  (-0.5678126E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6466631 magnetization 

  free energy =  -0.143500739155E+04  energy without entropy=  -0.143496975995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0378
    FORNL :  cpu time    0.5611: real time    0.5612
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0643: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.64109-16985.38476-16981.42345     9.04502  -215.44986  -177.74857
  Hartree  2449.63203  2715.60430  2762.29454   -46.84565  -245.81032  -130.77940
  E(xc)   -3990.75081 -3989.77219 -3988.57271     1.75488     0.75051    -0.93114
  Local    2585.21127  1970.56617  1926.29851    37.76810   462.84565   302.35458
  n-local -2677.05391 -2677.05391 -2677.05391     0.00000     0.00000     0.00000
  augment  1409.15806  1409.15806  1409.15806     0.00000     0.00000     0.00000
  Kinetic 10503.90354 10508.29292 10494.06080    -1.33454     1.57093     6.21284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.17239   -24.22089   -30.86964     0.38781     3.90692    -0.89169
  in kB     -19.30213   -17.20551   -21.92850     0.27549     2.77531    -0.63342
  external pressure =      -19.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.81 kB
  Total+kin.    -2.521       5.568      -5.483       2.303       5.059      -1.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.00739155 eV

  energy  without entropy=    -1434.96975995  energy(sigma->0) =    -1434.99484768
 
 d Force =-0.2497062E-01[-0.148E+00, 0.985E-01]  d Energy =-0.2530156E-01 0.331E-03
 d Force = 0.4107221E+00[-0.176E+01, 0.258E+01]  d Ewald  = 0.4113504E+00-0.628E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.007392  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.608704 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5300: real time    0.5928
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36846.28 KBytes
  max/ min on nodes  :       4650.61       4569.05

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4380: real time   15.6931


--------------------------------------- Iteration   2161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0622
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7158: real time    3.7162
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8430: real time    3.8678

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2650999E-01  (-0.5675242E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6537112 magnetization 

  free energy =  -0.143498084763E+04  energy without entropy=  -0.143494475504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0641
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6482: real time    3.6485
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7843: real time    3.8076

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7474381E-02  (-0.8204456E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6516778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.1165  2.1165  1.9201  1.9201  1.6054  1.6054  1.1854  1.1854  1.1101  1.1101
  0.9183  0.9183  0.7750  0.7750  0.5937  0.5937  0.1775  0.5502  0.5502  0.4876
  0.4876  0.4112  0.4112  0.2857  0.2857  0.5375  0.4402  0.4402  0.4989  0.3189
  0.4521  0.4521  0.3649  0.3649  0.4098  0.4098  0.4271  0.4271

  free energy =  -0.143498832201E+04  energy without entropy=  -0.143495196821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3267: real time    3.3270
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4650: real time    3.4851

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3162100E-03  (-0.4971147E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6513640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1282  2.1282  1.9239  1.9239  1.5817  1.5817  1.3815  1.1221  1.1221  1.0793
  0.9611  0.9611  0.7740  0.7740  0.5883  0.5883  0.5848  0.5848  0.5123  0.5123
  0.1737  0.6047  0.4502  0.4502  0.5025  0.5025  0.2676  0.3299  0.3299  0.4432
  0.4432  0.3112  0.3888  0.3888  0.4062  0.4062  0.3537  0.4219  0.3906

  free energy =  -0.143498863822E+04  energy without entropy=  -0.143495239657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1761: real time    2.1763
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2394: real time    2.2705

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3027826E-04  (-0.6040247E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.6513640 magnetization 

  free energy =  -0.143498866850E+04  energy without entropy=  -0.143495245155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.61334-16986.32593-16978.11910    15.80611  -213.54828  -182.37250
  Hartree  2449.87240  2717.01357  2760.20702   -40.59248  -246.56246  -132.49917
  E(xc)   -3990.71953 -3989.83744 -3988.87946     1.81420     0.88662    -1.03454
  Local    2588.15887  1970.06531  1925.81607    24.85442   461.85540   308.02114
  n-local -2677.42931 -2677.42931 -2677.42931     0.00000     0.00000     0.00000
  augment  1409.11838  1409.11838  1409.11838     0.00000     0.00000     0.00000
  Kinetic 10504.05702 10508.60411 10494.77524    -1.55412     0.80202     6.92775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.18700   -24.42280   -30.14264     0.32813     3.43330    -0.95731
  in kB     -19.31250   -17.34894   -21.41207     0.23309     2.43887    -0.68003
  external pressure =      -19.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.69 kB
  Total+kin.    -2.748       5.422      -4.743       2.450       4.861      -1.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.98866850 eV

  energy  without entropy=    -1434.95245155  energy(sigma->0) =    -1434.97659618
 
 d Force =-0.1829895E-01[-0.142E+00, 0.105E+00]  d Energy =-0.1872305E-01 0.424E-03
 d Force = 0.6087294E+00[-0.156E+01, 0.278E+01]  d Ewald  = 0.6093715E+00-0.642E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.1304

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.988669  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.589981 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5315: real time    0.5974
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4648.50       4569.05

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.2905: real time   16.5922


--------------------------------------- Iteration   2162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1042
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7562: real time    3.7566
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8824: real time    3.9501

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2037607E-01  (-0.5999132E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6600944 magnetization 

  free energy =  -0.143496826215E+04  energy without entropy=  -0.143493597891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6636: real time    3.6647
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8205

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8139326E-02  (-0.8848643E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6571317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1311  2.0163  1.9346  1.9346  1.6277  1.2975  1.2975  1.0739  1.0739  1.0550
  0.7990  0.7990  0.5719  0.5719  0.6821  0.6821  0.5245  0.5245  0.1980  0.5830
  0.4787  0.4787  0.4337  0.4337  0.4901  0.4901  0.2719  0.2987  0.2987  0.3892
  0.3892  0.3316  0.3706  0.3706  0.4087  0.4087

  free energy =  -0.143497640148E+04  energy without entropy=  -0.143494431474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0658
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4101: real time    3.4104
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5484: real time    3.5718

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3999106E-03  (-0.5014739E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6574728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.0925  2.0925  1.8992  1.8992  1.6111  1.4143  1.4143  1.0893  1.0893  1.0197
  0.8142  0.8142  0.5770  0.5770  0.6768  0.6768  0.6107  0.5515  0.5515  0.5040
  0.5040  0.4585  0.4585  0.1993  0.4641  0.4641  0.3965  0.3965  0.2683  0.2986
  0.2986  0.3315  0.3768  0.3768  0.3916  0.3916  0.3902

  free energy =  -0.143497680139E+04  energy without entropy=  -0.143494471489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2076: real time    2.2079
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2739: real time    2.2971

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3182552E-04  (-0.5646298E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6574728 magnetization 

  free energy =  -0.143497683321E+04  energy without entropy=  -0.143494479789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.35983-16987.34175-16976.17162    21.42238  -212.90509  -186.68261
  Hartree  2451.05381  2718.30898  2756.75588   -34.83616  -248.06748  -134.16411
  E(xc)   -3990.71179 -3989.90467 -3989.19328     1.87835     1.02798    -1.13869
  Local    2588.95578  1969.84377  1928.06641    13.57318   462.93782   313.36957
  n-local -2677.83761 -2677.83761 -2677.83761     0.00000     0.00000     0.00000
  augment  1409.07128  1409.07128  1409.07128     0.00000     0.00000     0.00000
  Kinetic 10504.31381 10508.87747 10495.53089    -1.75738    -0.03762     7.60752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.14603   -24.61402   -29.40954     0.28037     2.95562    -1.00831
  in kB     -19.28341   -17.48477   -20.89131     0.19916     2.09955    -0.71626
  external pressure =      -19.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.55 kB
  Total+kin.    -2.917       5.265      -3.998       2.613       4.644      -1.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97683321 eV

  energy  without entropy=    -1434.94479789  energy(sigma->0) =    -1434.96615477
 
 d Force =-0.1170390E-01[-0.135E+00, 0.112E+00]  d Energy =-0.1183529E-01 0.131E-03
 d Force = 0.8140755E+00[-0.135E+01, 0.298E+01]  d Ewald  = 0.8147453E+00-0.670E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1816


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.976833  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.578146 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5284: real time    0.6683
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.55 KBytes
  max/ min on nodes  :       4648.50       4573.55

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4454: real time   15.8820


--------------------------------------- Iteration   2163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1113
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8084: real time    3.8088
       DOS:  cpu time    0.0019: real time    0.0061
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9339: real time    4.0133

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1444961E-01  (-0.6983541E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.6658589 magnetization 

  free energy =  -0.143496235178E+04  energy without entropy=  -0.143493706763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0718
    SETDIJ:  cpu time    0.0254: real time    0.0281
     EDDAV:  cpu time    3.6701: real time    3.6705
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8082: real time    3.8399

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8641434E-02  (-0.9258912E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6629996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1377  2.1377  1.9113  1.9113  1.6265  1.4714  1.4714  1.0955  1.0955  0.9089
  0.9089  0.9613  0.9613  0.6415  0.6415  0.6687  0.6687  0.5584  0.5584  0.5025
  0.5025  0.1885  0.4725  0.4725  0.3834  0.3834  0.4760  0.4760  0.2633  0.2877
  0.2877  0.4583  0.4017  0.4017  0.3722  0.3722  0.3421  0.3421  0.3936

  free energy =  -0.143497099321E+04  energy without entropy=  -0.143494568951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0642
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4424: real time    3.4427
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6019

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4277890E-03  (-0.5213716E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6639308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  2.0848  2.0848  1.8747  1.5957  1.5957  1.0566  1.0566  1.0531  1.0531  0.9076
  0.9076  0.7050  0.7050  0.6812  0.6812  0.5554  0.5554  0.4763  0.4763  0.1776
  0.3949  0.3949  0.2906  0.2906  0.4458  0.4458  0.4802  0.4802  0.3699  0.3699
  0.3094  0.3094  0.4419  0.3922  0.3922

  free energy =  -0.143497142100E+04  energy without entropy=  -0.143494609445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    2.2287: real time    2.2290
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2988: real time    2.3197

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4904962E-04  (-0.5883737E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6639308 magnetization 

  free energy =  -0.143497147005E+04  energy without entropy=  -0.143494612754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.77587-16988.40893-16975.73094    25.93780  -213.47078  -190.70784
  Hartree  2453.07176  2719.63877  2752.26802   -29.77113  -250.46776  -135.76536
  E(xc)   -3990.71483 -3989.96646 -3989.50464     1.94460     1.17212    -1.24422
  Local    2587.65748  1969.74449  1932.87158     4.09852   466.17872   318.41869
  n-local -2678.30163 -2678.30163 -2678.30163     0.00000     0.00000     0.00000
  augment  1409.03089  1409.03089  1409.03089     0.00000     0.00000     0.00000
  Kinetic 10504.64799 10509.12971 10496.32671    -1.93960    -0.92235     8.23795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.01567   -24.76464   -28.67150     0.27020     2.48995    -1.06078
  in kB     -19.19081   -17.59177   -20.36703     0.19194     1.76876    -0.75354
  external pressure =      -19.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.38 kB
  Total+kin.    -3.000       5.119      -3.255       2.807       4.418      -1.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97147005 eV

  energy  without entropy=    -1434.94612754  energy(sigma->0) =    -1434.96302255
 
 d Force =-0.5262979E-02[-0.129E+00, 0.118E+00]  d Energy =-0.5363160E-02 0.100E-03
 d Force = 0.1042280E+01[-0.112E+01, 0.320E+01]  d Ewald  = 0.1042942E+01-0.662E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.971470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.572783 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5200: real time    0.5833
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36839.39 KBytes
  max/ min on nodes  :       4643.86       4574.25

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5439: real time   15.8385


--------------------------------------- Iteration   2164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7902: real time    3.7905
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9167: real time    3.9566

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8530868E-02  (-0.7368388E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6726315 magnetization 

  free energy =  -0.143496289014E+04  energy without entropy=  -0.143494540081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6788: real time    3.6791
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8176: real time    3.8435

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8458113E-02  (-0.9062068E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6717330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  2.0864  2.0864  1.8626  1.5945  1.5945  1.0871  1.0871  1.0554  1.0554  0.8955
  0.8955  0.7945  0.7945  0.5490  0.5490  0.7134  0.6194  0.6194  0.1827  0.4168
  0.4168  0.4597  0.4597  0.5611  0.5611  0.3134  0.3134  0.2970  0.4014  0.4014
  0.4723  0.4723  0.3199  0.3456  0.3885  0.3885  0.4132

  free energy =  -0.143497134825E+04  energy without entropy=  -0.143495406938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0661
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4063: real time    3.4065
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5426: real time    3.5673

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4063948E-03  (-0.5212138E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6720192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7429
  2.0891  2.0891  1.8908  1.5855  1.5855  1.1106  1.1106  1.0735  1.0735  0.8517
  0.8517  0.8791  0.8791  0.5830  0.5830  0.7076  0.6391  0.6391  0.4519  0.4519
  0.1849  0.5907  0.4440  0.4440  0.4674  0.4674  0.3155  0.3155  0.3898  0.3898
  0.2964  0.4884  0.4673  0.3198  0.3563  0.3563  0.4050  0.4050

  free energy =  -0.143497175464E+04  energy without entropy=  -0.143495441361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2164(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2465: real time    2.2467
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3103: real time    2.3363

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3301533E-04  (-0.6574850E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.6720192 magnetization 

  free energy =  -0.143497178766E+04  energy without entropy=  -0.143495440762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5540: real time    0.5543
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.78080-16989.52747-16976.91366    29.40829  -215.18375  -194.48295
  Hartree  2455.76416  2720.97602  2746.85151   -25.17701  -253.87239  -137.33145
  E(xc)   -3990.72412 -3990.02494 -3989.80803     2.00909     1.31273    -1.35024
  Local    2584.36933  1969.75672  1940.22960    -3.86659   471.63151   323.22150
  n-local -2678.77625 -2678.77625 -2678.77625     0.00000     0.00000     0.00000
  augment  1409.00878  1409.00878  1409.00878     0.00000     0.00000     0.00000
  Kinetic 10504.98903 10509.38972 10497.12788    -2.09648    -1.80535     8.79977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.78135   -24.82889   -27.91163     0.27731     2.08274    -1.14336
  in kB     -19.02435   -17.63740   -19.82726     0.19699     1.47949    -0.81220
  external pressure =      -18.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.16 kB
  Total+kin.    -2.983       5.019      -2.507       3.012       4.215      -1.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97178766 eV

  energy  without entropy=    -1434.95440762  energy(sigma->0) =    -1434.96599431
 
 d Force = 0.2789116E-03[-0.124E+00, 0.125E+00]  d Energy = 0.3176054E-03-0.387E-04
 d Force = 0.1305521E+01[-0.846E+00, 0.346E+01]  d Ewald  = 0.1306188E+01-0.667E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.971788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.573100 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5271: real time    0.5857
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36840.52 KBytes
  max/ min on nodes  :       4641.47       4577.06

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5225: real time   15.7907


--------------------------------------- Iteration   2165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0646
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7922: real time    3.7925
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9190: real time    3.9467

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4836770E-02  (-0.6914766E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.6826767 magnetization 

  free energy =  -0.143496691787E+04  energy without entropy=  -0.143495665094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0659
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6349: real time    3.6352
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.7952

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8810615E-02  (-0.9486746E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.6777329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.0823  2.0823  1.8049  1.8049  1.2510  1.2510  1.1454  1.1454  1.0942  0.8940
  0.8940  0.7756  0.7756  0.6890  0.6890  0.6295  0.6295  0.5207  0.5207  0.4535
  0.4535  0.2057  0.4119  0.4119  0.3019  0.3092  0.3092  0.4678  0.4361  0.4361
  0.3741  0.3741  0.3845  0.3845  0.4006

  free energy =  -0.143497572849E+04  energy without entropy=  -0.143496545771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3875: real time    3.3894
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5256: real time    3.5487

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4580799E-03  (-0.5709039E-03)
 number of electron     896.0000115 magnetization 
 augmentation part      199.6791033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.0631  2.0631  1.8263  1.8263  1.5254  1.2798  1.2798  1.0292  1.0292  0.9345
  0.9345  0.7745  0.7745  0.7348  0.7348  0.6577  0.6577  0.5284  0.5284  0.4440
  0.4440  0.2102  0.4641  0.4641  0.4295  0.4295  0.3121  0.3121  0.3421  0.3421
  0.3758  0.3758  0.4147  0.4147  0.4074  0.4074

  free energy =  -0.143497618657E+04  energy without entropy=  -0.143496599666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2165(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0687
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3923: real time    2.3925
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4648: real time    2.4890

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3074954E-04  (-0.7922234E-04)
 number of electron     896.0000115 magnetization 
 augmentation part      199.6791033 magnetization 

  free energy =  -0.143497621732E+04  energy without entropy=  -0.143496596710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5547: real time    0.5551
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.32205-16990.72008-16979.79618    31.90076  -217.96895  -198.04839
  Hartree  2459.06292  2722.34947  2740.33418   -21.40323  -257.93991  -138.92105
  E(xc)   -3990.75895 -3990.10168 -3990.11441     2.06194     1.44619    -1.45175
  Local    2579.00599  1969.78498  1950.33702   -10.04511   478.82623   327.89693
  n-local -2679.26806 -2679.26806 -2679.26806     0.00000     0.00000     0.00000
  augment  1408.93291  1408.93291  1408.93291     0.00000     0.00000     0.00000
  Kinetic 10505.31434 10509.66690 10497.92021    -2.21814    -2.66008     9.26413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.66438   -24.98704   -27.28582     0.29621     1.70349    -1.26012
  in kB     -18.94126   -17.74975   -19.38270     0.21042     1.21009    -0.89514
  external pressure =      -18.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.02 kB
  Total+kin.    -3.020       4.839      -1.871       3.220       4.013      -1.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97621732 eV

  energy  without entropy=    -1434.96596710  energy(sigma->0) =    -1434.97280058
 
 d Force = 0.4112948E-02[-0.121E+00, 0.130E+00]  d Energy = 0.4429660E-02-0.317E-03
 d Force = 0.1615919E+01[-0.526E+00, 0.376E+01]  d Ewald  = 0.1616576E+01-0.657E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.976217  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.577530 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5404: real time    0.6108
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36843.61 KBytes
  max/ min on nodes  :       4642.17       4575.52

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6453: real time   15.9002


--------------------------------------- Iteration   2166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0882
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7677: real time    3.7680
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8996: real time    3.9458

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1700324E-02  (-0.5248206E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.6844621 magnetization 

  free energy =  -0.143497448625E+04  energy without entropy=  -0.143496856640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0682
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6481: real time    3.6484
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.8114

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7705470E-02  (-0.8456847E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.6829938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.0902  2.0902  1.8493  1.8493  1.6780  1.4229  1.4229  1.1427  1.1427  0.9875
  0.8837  0.8837  0.7896  0.7896  0.7289  0.7289  0.6850  0.5259  0.5259  0.2175
  0.4368  0.4368  0.5018  0.5018  0.5007  0.4284  0.4284  0.4577  0.4577  0.3919
  0.3919  0.2940  0.3829  0.3829  0.3307  0.3307  0.3780  0.4082

  free energy =  -0.143498219171E+04  energy without entropy=  -0.143497652768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4353: real time    3.4356
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5752: real time    3.6004

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3739539E-03  (-0.5021553E-03)
 number of electron     896.0000015 magnetization 
 augmentation part      199.6836909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1147  2.1147  1.8758  1.8758  1.6939  1.3596  1.3596  1.1556  1.1556  1.2466
  0.8850  0.8850  0.8139  0.8139  0.7522  0.7522  0.6788  0.5313  0.5313  0.5508
  0.5508  0.2138  0.3964  0.3964  0.4267  0.4267  0.4693  0.4693  0.4273  0.4273
  0.4370  0.4370  0.3460  0.3460  0.3039  0.3346  0.3346  0.3752  0.4062

  free energy =  -0.143498256567E+04  energy without entropy=  -0.143497682804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2166(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0834
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2392: real time    2.2394
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3026: real time    2.3498

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2400272E-04  (-0.5796465E-04)
 number of electron     896.0000015 magnetization 
 augmentation part      199.6836909 magnetization 

  free energy =  -0.143498258967E+04  energy without entropy=  -0.143497693586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.37802-16992.03180-16984.40865    33.48909  -221.74024  -201.44728
  Hartree  2463.18736  2723.58624  2733.13533   -18.58229  -262.78933  -140.55771
  E(xc)   -3990.81741 -3990.18541 -3990.42509     2.09747     1.57356    -1.54777
  Local    2571.34413  1970.10839  1962.76898   -14.39032   487.79694   332.53486
  n-local -2679.71428 -2679.71428 -2679.71428     0.00000     0.00000     0.00000
  augment  1408.82016  1408.82016  1408.82016     0.00000     0.00000     0.00000
  Kinetic 10505.58210 10509.94631 10498.70473    -2.31690    -3.44623     9.63117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.60745   -25.10187   -26.75030     0.29705     1.39470    -1.38674
  in kB     -18.90082   -17.83132   -19.00230     0.21102     0.99073    -0.98508
  external pressure =      -18.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.10 kB
  Total+kin.    -3.067       4.677      -1.321       3.404       3.841      -1.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.98258967 eV

  energy  without entropy=    -1434.97693586  energy(sigma->0) =    -1434.98070507
 
 d Force = 0.6028691E-02[-0.120E+00, 0.132E+00]  d Energy = 0.6372353E-02-0.344E-03
 d Force = 0.1979765E+01[-0.152E+00, 0.411E+01]  d Ewald  = 0.1980406E+01-0.641E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.982590  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.583902 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5256: real time    0.6181
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36836.58 KBytes
  max/ min on nodes  :       4638.94       4573.27

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4989: real time   15.8488


--------------------------------------- Iteration   2167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0661
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.8131: real time    3.8135
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9399: real time    3.9677

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2111427E-02  (-0.5282922E-02)
 number of electron     895.9999899 magnetization 
 augmentation part      199.6905781 magnetization 

  free energy =  -0.143498045424E+04  energy without entropy=  -0.143497592913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6741: real time    3.6744
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8393

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8258160E-02  (-0.8989225E-02)
 number of electron     895.9999899 magnetization 
 augmentation part      199.6909731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.2244  2.2244  1.9347  1.5278  1.5278  1.4661  1.4661  1.0559  1.0559  0.9204
  0.9204  0.7113  0.7113  0.7566  0.6081  0.6081  0.5526  0.5526  0.5878  0.3993
  0.3993  0.2562  0.4552  0.4552  0.3954  0.3954  0.4676  0.4676  0.2951  0.4139
  0.4139  0.3355  0.3355  0.3948  0.3895  0.3895

  free energy =  -0.143498871240E+04  energy without entropy=  -0.143498425246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0756
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3983: real time    3.3986
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5263: real time    3.5683

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3154210E-03  (-0.5359204E-03)
 number of electron     895.9999899 magnetization 
 augmentation part      199.6900439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1833  2.1833  1.9248  1.7884  1.7884  1.3552  1.3552  1.0517  1.0517  0.9408
  0.9408  0.8044  0.8044  0.6201  0.6201  0.7244  0.5477  0.5477  0.5991  0.4064
  0.4064  0.2452  0.3041  0.3041  0.4604  0.4604  0.4316  0.4316  0.3118  0.3118
  0.4559  0.4559  0.3430  0.3856  0.3856  0.4104  0.4104

  free energy =  -0.143498902782E+04  energy without entropy=  -0.143498457320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2167(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0698
    SETDIJ:  cpu time    0.0238: real time    0.0240
     EDDAV:  cpu time    2.2687: real time    2.2689
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3302: real time    2.3647

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2436874E-04  (-0.5974220E-04)
 number of electron     895.9999899 magnetization 
 augmentation part      199.6900439 magnetization 

  free energy =  -0.143498905219E+04  energy without entropy=  -0.143498452419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.95712-16993.52936-16990.73336    34.25117  -226.40560  -204.72492
  Hartree  2468.10713  2724.64809  2724.46417   -16.04163  -268.31558  -142.22635
  E(xc)   -3990.87904 -3990.26688 -3990.72081     2.11770     1.69386    -1.63746
  Local    2561.44746  1970.79762  1978.34890   -17.60082   498.34656   337.14761
  n-local -2680.14556 -2680.14556 -2680.14556     0.00000     0.00000     0.00000
  augment  1408.72743  1408.72743  1408.72743     0.00000     0.00000     0.00000
  Kinetic 10505.78153 10510.26809 10499.50109    -2.42970    -4.14052     9.89576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.54966   -25.13204   -26.18962     0.29672     1.17872    -1.54537
  in kB     -18.85977   -17.85275   -18.60401     0.21078     0.83732    -1.09777
  external pressure =      -18.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.24 kB
  Total+kin.    -3.079       4.565      -0.778       3.571       3.718      -1.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.98905219 eV

  energy  without entropy=    -1434.98452419  energy(sigma->0) =    -1434.98754286
 
 d Force = 0.6423936E-02[-0.121E+00, 0.133E+00]  d Energy = 0.6462520E-02-0.386E-04
 d Force = 0.2400837E+01[ 0.279E+00, 0.452E+01]  d Ewald  = 0.2401468E+01-0.631E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.989052  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.590365 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5379: real time    0.6138
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36836.44 KBytes
  max/ min on nodes  :       4640.77       4573.27

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5607: real time   15.8706


--------------------------------------- Iteration   2168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8793: real time    3.8797
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    4.0091: real time    4.0365

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.5775154E-02  (-0.6955571E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6988884 magnetization 

  free energy =  -0.143498325267E+04  energy without entropy=  -0.143497644329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0752
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6667: real time    3.6670
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8370

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9821717E-02  (-0.1048862E-01)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6968280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1898  2.1898  2.0135  1.8201  1.8201  1.3561  1.3561  1.0484  1.0484  0.9367
  0.9367  0.8147  0.8147  0.8174  0.8174  0.7433  0.5607  0.5607  0.5833  0.5833
  0.3797  0.3797  0.4267  0.4267  0.5238  0.2658  0.2658  0.4686  0.4686  0.3092
  0.3092  0.4377  0.4377  0.3492  0.3492  0.4327  0.3769  0.3769  0.3842

  free energy =  -0.143499307439E+04  energy without entropy=  -0.143498621689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4630: real time    3.4636
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5933: real time    3.6265

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4688608E-03  (-0.5902193E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6965668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.1964  2.1964  2.0190  1.8911  1.3239  1.0498  1.0498  0.9936  0.9936  0.9316
  0.9316  0.5850  0.5850  0.6788  0.6788  0.6867  0.6867  0.5553  0.5553  0.4207
  0.4207  0.4932  0.4932  0.2753  0.2753  0.3276  0.3276  0.3296  0.3296  0.3752
  0.3752  0.4459  0.4459  0.3850  0.4111

  free energy =  -0.143499354325E+04  energy without entropy=  -0.143498693669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2168(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3750: real time    2.3752
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4388: real time    2.4716

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4701482E-04  (-0.7269825E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6965668 magnetization 

  free energy =  -0.143499359026E+04  energy without entropy=  -0.143498683060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.09919-16995.29801-16998.70551    34.27275  -231.86932  -207.92449
  Hartree  2473.84391  2725.63880  2714.98888   -14.27118  -274.54391  -143.93899
  E(xc)   -3990.94342 -3990.34321 -3990.99606     2.11994     1.80349    -1.72074
  Local    2549.39744  1971.88114  1996.40330   -19.21896   510.38369   341.78382
  n-local -2680.59170 -2680.59170 -2680.59170     0.00000     0.00000     0.00000
  augment  1408.65601  1408.65601  1408.65601     0.00000     0.00000     0.00000
  Kinetic 10505.92319 10510.66024 10500.32886    -2.57213    -4.69538    10.06628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.44524   -25.02820   -25.54770     0.33042     1.07857    -1.73412
  in kB     -18.78559   -17.77899   -18.14802     0.23472     0.76617    -1.23185
  external pressure =      -18.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.44 kB
  Total+kin.    -3.022       4.539      -0.206       3.739       3.661      -1.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99359026 eV

  energy  without entropy=    -1434.98683060  energy(sigma->0) =    -1434.99133704
 
 d Force = 0.4681280E-02[-0.124E+00, 0.133E+00]  d Energy = 0.4538070E-02 0.143E-03
 d Force = 0.2882473E+01[ 0.770E+00, 0.500E+01]  d Ewald  = 0.2883089E+01-0.616E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1867


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.993590  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.594903 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5451: real time    0.6698
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36830.39 KBytes
  max/ min on nodes  :       4638.94       4572.14

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.8150: real time   16.2364


--------------------------------------- Iteration   2169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0934
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8078: real time    3.8082
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9375: real time    3.9911

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1135396E-01  (-0.8724326E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7067168 magnetization 

  free energy =  -0.143498218929E+04  energy without entropy=  -0.143497072598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1227
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6058: real time    3.6071
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7365: real time    3.8251

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1124790E-01  (-0.1182623E-01)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7038919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.1860  2.1860  2.0045  2.0045  1.3140  1.1540  1.1540  1.0185  1.0185  0.8076
  0.8076  0.8796  0.8796  0.8244  0.6618  0.6618  0.6244  0.6011  0.6011  0.4599
  0.4599  0.5068  0.5068  0.2652  0.3232  0.3232  0.2920  0.4547  0.4547  0.3856
  0.3856  0.3513  0.3513  0.3603  0.4141  0.4141  0.3968

  free energy =  -0.143499343719E+04  energy without entropy=  -0.143498198559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1090
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4386: real time    3.4390
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5735: real time    3.6434

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5107671E-03  (-0.6839484E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7048587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.1867  2.1867  2.0850  1.8793  1.3434  1.1886  1.1886  1.0329  1.0329  0.8110
  0.8110  0.9316  0.9316  0.8051  0.8051  0.6764  0.6764  0.5289  0.5289  0.5933
  0.5933  0.2670  0.4398  0.4398  0.2894  0.3242  0.3242  0.3444  0.3444  0.4293
  0.4293  0.3843  0.3843  0.4520  0.4520  0.3849  0.3849  0.3908

  free energy =  -0.143499394796E+04  energy without entropy=  -0.143498269937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2169(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0676
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4620: real time    2.4622
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5287: real time    2.5578

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3311943E-04  (-0.8852672E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7048587 magnetization 

  free energy =  -0.143499398108E+04  energy without entropy=  -0.143498275539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5547: real time    0.5550
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.87370-16997.43853-17008.21279    33.64066  -238.03527  -211.08696
  Hartree  2480.26799  2725.97005  2704.83108   -13.07548  -280.87874  -145.75578
  E(xc)   -3991.00738 -3990.40406 -3991.24595     2.10136     1.90629    -1.79705
  Local    2535.38904  1974.11421  2016.73554   -19.50629   523.18090   346.54078
  n-local -2681.06830 -2681.06830 -2681.06830     0.00000     0.00000     0.00000
  augment  1408.62400  1408.62400  1408.62400     0.00000     0.00000     0.00000
  Kinetic 10506.04183 10511.12269 10501.21713    -2.76842    -5.12454    10.16044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.25800   -24.71142   -24.75076     0.39184     1.04863    -1.93857
  in kB     -18.65259   -17.55396   -17.58190     0.27835     0.74491    -1.37708
  external pressure =      -17.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.74 kB
  Total+kin.    -2.869       4.658       0.445       3.898       3.638      -1.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99398108 eV

  energy  without entropy=    -1434.98275539  energy(sigma->0) =    -1434.99023918
 
 d Force = 0.3414532E-03[-0.129E+00, 0.130E+00]  d Energy = 0.3908203E-03-0.494E-04
 d Force = 0.3421825E+01[ 0.132E+01, 0.553E+01]  d Ewald  = 0.3422429E+01-0.604E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.993981  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.595294 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5277: real time    0.6682
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36834.33 KBytes
  max/ min on nodes  :       4639.36       4568.91

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7220: real time   16.2007


--------------------------------------- Iteration   2170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0566
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7980: real time    3.7983
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9246: real time    3.9444

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1455165E-01  (-0.4725696E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7153488 magnetization 

  free energy =  -0.143497939631E+04  energy without entropy=  -0.143496278885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0629
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6488: real time    3.6492
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7766: real time    3.8051

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8278451E-02  (-0.9169154E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.7081810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1087  2.1087  2.0711  1.6596  1.6596  1.2427  1.2427  0.9130  0.9130  1.0401
  1.0401  0.8544  0.7620  0.7620  0.7177  0.7177  0.5729  0.5729  0.5345  0.5046
  0.5046  0.3910  0.3910  0.4233  0.4233  0.2468  0.2763  0.2763  0.4557  0.3486
  0.3486  0.3625  0.3625  0.3512  0.3834

  free energy =  -0.143498767476E+04  energy without entropy=  -0.143497117772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4944: real time    3.4948
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6263: real time    3.6485

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4027665E-03  (-0.5653681E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7130450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.1246  2.1097  2.1097  1.7066  1.7066  1.3711  1.3711  0.9415  0.9415  1.0014
  1.0014  0.8347  0.7645  0.7645  0.7566  0.7566  0.6385  0.6385  0.4985  0.4985
  0.5324  0.4312  0.4312  0.4971  0.2467  0.3256  0.3256  0.2915  0.3975  0.3975
  0.3248  0.3248  0.3585  0.3585  0.3821  0.3919

  free energy =  -0.143498807752E+04  energy without entropy=  -0.143497164926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2170(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.5843: real time    2.5846
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.6503: real time    2.6782

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.2429723E-04  (-0.9610460E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7130450 magnetization 

  free energy =  -0.143498805323E+04  energy without entropy=  -0.143497141341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5564: real time    0.5568
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.37947-17000.06055-17019.10099    32.44577  -244.80816  -214.24918
  Hartree  2486.93571  2725.92301  2693.81489   -12.49935  -287.40348  -147.86714
  E(xc)   -3991.09131 -3990.48120 -3991.48682     2.05495     1.99806    -1.86293
  Local    2519.81145  1977.07201  2039.16887   -18.53060   536.70640   351.64626
  n-local -2681.52689 -2681.52689 -2681.52689     0.00000     0.00000     0.00000
  augment  1408.56821  1408.56821  1408.56821     0.00000     0.00000     0.00000
  Kinetic 10506.07823 10511.61639 10502.08148    -3.02534    -5.41689    10.18210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.23554   -24.52049   -24.11272     0.44542     1.07592    -2.15089
  in kB     -18.63663   -17.41833   -17.12867     0.31641     0.76429    -1.52790
  external pressure =      -17.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.94 kB
  Total+kin.    -2.797       4.681       0.950       4.020       3.642      -1.483


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.98805323 eV

  energy  without entropy=    -1434.97141341  energy(sigma->0) =    -1434.98250662
 
 d Force =-0.5912860E-02[-0.136E+00, 0.125E+00]  d Energy =-0.5927854E-02 0.150E-04
 d Force = 0.4015104E+01[ 0.191E+01, 0.612E+01]  d Ewald  = 0.4015707E+01-0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.988053  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.589366 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5283: real time    0.5927
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36842.06 KBytes
  max/ min on nodes  :       4635.28       4574.53

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.9172: real time   16.1515


--------------------------------------- Iteration   2171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0596
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7665: real time    3.7669
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8920: real time    3.9159

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2332893E-01  (-0.4850177E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.7195425 magnetization 

  free energy =  -0.143496474859E+04  energy without entropy=  -0.143494316088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6747: real time    3.6750
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8355

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8258693E-02  (-0.9133611E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.7149017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.3001  2.1080  1.9098  1.9098  1.8744  1.3800  1.3800  1.1585  1.1585  0.8062
  0.8062  0.9509  0.9509  0.8232  0.7298  0.7298  0.6684  0.6684  0.5364  0.5364
  0.4438  0.4438  0.4950  0.4950  0.2453  0.3358  0.3358  0.4934  0.3118  0.3118
  0.2896  0.4009  0.4009  0.4060  0.3508  0.3508  0.3818  0.3818

  free energy =  -0.143497300729E+04  energy without entropy=  -0.143495157374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0720: real time    0.0970
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3841: real time    3.3844
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5496: real time    3.5757

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3379836E-03  (-0.5498643E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.7155834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.2831  1.9973  1.9973  2.0487  1.7531  1.4032  1.4032  1.2173  1.2173  0.8314
  0.8314  0.9823  0.9823  0.8340  0.7387  0.7387  0.5799  0.5799  0.6864  0.6864
  0.4788  0.4788  0.4337  0.4337  0.2481  0.3478  0.3478  0.5148  0.2931  0.2931
  0.4520  0.3581  0.3581  0.3865  0.3865  0.3345  0.3938  0.3938  0.3877

  free energy =  -0.143497334527E+04  energy without entropy=  -0.143495187162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2171(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1135
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2782: real time    2.2783
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3931: real time    2.4203

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2269350E-04  (-0.6618462E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.7155834 magnetization 

  free energy =  -0.143497336796E+04  energy without entropy=  -0.143495186285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0375: real time    0.0376
    FORNL :  cpu time    0.5600: real time    0.5604
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.73878-17003.27616-17031.17786    30.78159  -252.09631  -217.44032
  Hartree  2493.85807  2725.46292  2682.17894   -12.42477  -294.62529  -149.82081
  E(xc)   -3991.19650 -3990.57361 -3991.72415     1.98226     2.08081    -1.91708
  Local    2502.75105  1980.88678  2063.25454   -16.46886   551.41546   356.66107
  n-local -2681.94978 -2681.94978 -2681.94978     0.00000     0.00000     0.00000
  augment  1408.46571  1408.46571  1408.46571     0.00000     0.00000     0.00000
  Kinetic 10506.05002 10512.12579 10502.92652    -3.34063    -5.56533    10.13415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.39169   -24.48984   -23.65756     0.52960     1.20934    -2.38299
  in kB     -18.74756   -17.39656   -16.80534     0.37620     0.85906    -1.69277
  external pressure =      -17.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.02 kB
  Total+kin.    -2.815       4.584       1.294       4.126       3.710      -1.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97336796 eV

  energy  without entropy=    -1434.95186285  energy(sigma->0) =    -1434.96619959
 
 d Force =-0.1460907E-01[-0.147E+00, 0.117E+00]  d Energy =-0.1468527E-01 0.762E-04
 d Force = 0.4650916E+01[ 0.255E+01, 0.675E+01]  d Ewald  = 0.4651501E+01-0.584E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.973368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.574681 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5254: real time    0.5996
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36836.30 KBytes
  max/ min on nodes  :       4633.17       4573.83

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5861: real time   15.8365


--------------------------------------- Iteration   2172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0591
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7166: real time    3.7169
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8430: real time    3.8657

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3440425E-01  (-0.4742486E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7204857 magnetization 

  free energy =  -0.143493894102E+04  energy without entropy=  -0.143491295163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0618
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6703: real time    3.6706
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7991: real time    3.8262

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7823380E-02  (-0.8707347E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7195156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.2525  1.9653  1.9653  1.8519  1.7311  1.7311  1.2371  1.2371  0.9633  0.9633
  0.9545  0.8244  0.8244  0.7686  0.6929  0.6929  0.5910  0.5910  0.5890  0.4879
  0.4879  0.5230  0.3379  0.3379  0.3915  0.3915  0.4564  0.2781  0.3159  0.3159
  0.3248  0.3248  0.3785  0.3785  0.3347  0.3967

  free energy =  -0.143494676440E+04  energy without entropy=  -0.143492074258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0619
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4601: real time    3.4604
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5962: real time    3.6161

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2995881E-03  (-0.5458151E-03)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7211181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2678  1.9453  1.9453  1.9435  1.7204  1.7204  1.1861  1.1861  0.9805  0.9805
  0.9840  0.9160  0.9160  0.6307  0.6307  0.6652  0.6652  0.7350  0.5269  0.5269
  0.5778  0.4182  0.4182  0.5185  0.3183  0.3183  0.2819  0.3045  0.3045  0.4393
  0.3201  0.3723  0.3723  0.3577  0.3577  0.3543  0.3938

  free energy =  -0.143494706399E+04  energy without entropy=  -0.143492116307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2172(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3128: real time    2.3133
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3759: real time    2.4028

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1913030E-04  (-0.6151040E-04)
 number of electron     896.0000365 magnetization 
 augmentation part      199.7211181 magnetization 

  free energy =  -0.143494708312E+04  energy without entropy=  -0.143492122000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5543: real time    0.5545
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.09806-17007.19579-17044.21981    28.74331  -259.81701  -220.67914
  Hartree  2501.44715  2724.50859  2670.65128   -13.00203  -302.04019  -152.12642
  E(xc)   -3991.30081 -3990.65683 -3991.92886     1.88988     2.16071    -1.96085
  Local    2484.22178  1986.08099  2088.32746   -13.18507   566.65743   362.09623
  n-local -2682.40178 -2682.40178 -2682.40178     0.00000     0.00000     0.00000
  augment  1408.40012  1408.40012  1408.40012     0.00000     0.00000     0.00000
  Kinetic 10505.99208 10512.69235 10503.79404    -3.75096    -5.59593    10.03298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.37101   -24.20384   -23.00903     0.69512     1.36500    -2.63720
  in kB     -18.73286   -17.19340   -16.34466     0.49378     0.96964    -1.87336
  external pressure =      -17.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.24 kB
  Total+kin.    -2.674       4.664       1.744       4.249       3.786      -1.627


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.94708312 eV

  energy  without entropy=    -1434.92122000  energy(sigma->0) =    -1434.93846208
 
 d Force =-0.2614124E-01[-0.160E+00, 0.107E+00]  d Energy =-0.2628484E-01 0.144E-03
 d Force = 0.5320623E+01[ 0.322E+01, 0.742E+01]  d Ewald  = 0.5321172E+01-0.549E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.947083  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.548396 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5319: real time    0.6234
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4632.47       4570.45

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5491: real time   15.8397


--------------------------------------- Iteration   2173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0575
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7297: real time    3.7301
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8558: real time    3.8774

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4949252E-01  (-0.4450867E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7288857 magnetization 

  free energy =  -0.143489757147E+04  energy without entropy=  -0.143486811066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0619
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6508: real time    3.6511
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8075

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8283346E-02  (-0.9030117E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7255854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.2327  1.9843  1.9287  1.9287  1.7688  1.7688  1.1958  1.1958  1.0948  1.0948
  0.9826  0.9826  0.8579  0.6733  0.6733  0.6895  0.6895  0.6436  0.6436  0.5737
  0.5737  0.5986  0.4585  0.4585  0.3351  0.3351  0.2501  0.4575  0.4575  0.3329
  0.3329  0.3077  0.3077  0.3814  0.3814  0.3726  0.3726  0.3518  0.3518

  free energy =  -0.143490585481E+04  energy without entropy=  -0.143487678306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0646
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4210: real time    3.4214
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5508: real time    3.5810

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4062710E-03  (-0.5234488E-03)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7267730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.1777  2.1777  2.0307  1.6005  1.5295  1.5295  1.0896  1.0896  1.0401  1.0401
  0.7164  0.7164  0.7807  0.7807  0.7766  0.7766  0.6796  0.6796  0.4954  0.4954
  0.4333  0.4333  0.5268  0.3473  0.3473  0.2752  0.2845  0.3170  0.3170  0.4247
  0.4247  0.3628  0.3628  0.3662  0.3662

  free energy =  -0.143490626108E+04  energy without entropy=  -0.143487723984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2173(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0610
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3068: real time    2.3092
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3708: real time    2.3989

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3645050E-04  (-0.5976109E-04)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7267730 magnetization 

  free energy =  -0.143490629754E+04  energy without entropy=  -0.143487718745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.62012-17011.92360-17057.97772    26.42709  -267.89623  -223.97458
  Hartree  2509.10387  2722.86637  2658.60726   -13.87466  -309.41553  -154.57444
  E(xc)   -3991.40292 -3990.73763 -3992.10429     1.77074     2.23369    -1.99792
  Local    2464.79650  1992.69153  2114.58240    -9.18186   582.12270   367.74280
  n-local -2682.85989 -2682.85989 -2682.85989     0.00000     0.00000     0.00000
  augment  1408.36590  1408.36590  1408.36590     0.00000     0.00000     0.00000
  Kinetic 10505.89905 10513.29691 10504.63190    -4.23272    -5.50602     9.89338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.34908   -23.93188   -22.38591     0.90860     1.53860    -2.91075
  in kB     -18.71729   -17.00021   -15.90202     0.64543     1.09295    -2.06767
  external pressure =      -17.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.46 kB
  Total+kin.    -2.499       4.730       2.146       4.363       3.869      -1.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90629754 eV

  energy  without entropy=    -1434.87718745  energy(sigma->0) =    -1434.89659417
 
 d Force =-0.4058276E-01[-0.175E+00, 0.943E-01]  d Energy =-0.4078558E-01 0.203E-03
 d Force = 0.6007178E+01[ 0.390E+01, 0.811E+01]  d Ewald  = 0.6007717E+01-0.539E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.906298  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.507610 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5262: real time    0.6347
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36834.61 KBytes
  max/ min on nodes  :       4633.31       4571.30

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4956: real time   15.7833


--------------------------------------- Iteration   2174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0596
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8002: real time    3.8005
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9277: real time    3.9503

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6684313E-01  (-0.4784005E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.7367320 magnetization 

  free energy =  -0.143483941795E+04  energy without entropy=  -0.143480796109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6742: real time    3.6746
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8101: real time    3.8302

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8811211E-02  (-0.9457595E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.7353733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1729  2.1729  1.9497  1.9009  1.5196  1.5196  1.2340  1.2340  0.9877  0.9877
  0.8240  0.8240  0.8125  0.8125  0.7896  0.7896  0.6777  0.6777  0.4714  0.4714
  0.5356  0.5356  0.5182  0.5182  0.3471  0.3471  0.4769  0.3054  0.3054  0.2878
  0.2878  0.3659  0.3659  0.3551  0.4283  0.4056  0.3963

  free energy =  -0.143484822916E+04  energy without entropy=  -0.143481680422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0621
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5071: real time    3.5074
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6434: real time    3.6622

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3903085E-03  (-0.5672030E-03)
 number of electron     896.0000295 magnetization 
 augmentation part      199.7333903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1645  2.1645  2.0464  1.8022  1.8022  1.4025  1.2750  1.2750  1.0369  1.0369
  0.8353  0.8353  0.8985  0.8061  0.8061  0.7102  0.7102  0.6269  0.6269  0.5361
  0.5361  0.4327  0.4327  0.3488  0.3488  0.5075  0.5075  0.4808  0.2854  0.2854
  0.3091  0.3091  0.3798  0.3798  0.3572  0.3984  0.3984  0.3981

  free energy =  -0.143484861947E+04  energy without entropy=  -0.143481716987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2174(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0616
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2207: real time    2.2209
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2918: real time    2.3102

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3617063E-04  (-0.6452803E-04)
 number of electron     896.0000295 magnetization 
 augmentation part      199.7333903 magnetization 

  free energy =  -0.143484865564E+04  energy without entropy=  -0.143481728642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5567: real time    0.5571
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.48249-17017.55117-17072.18583    23.92983  -276.26839  -227.32214
  Hartree  2516.47759  2720.61576  2646.80118   -15.09659  -316.54375  -157.21719
  E(xc)   -3991.50636 -3990.82105 -3992.25573     1.61962     2.30084    -2.02392
  Local    2444.99550  2000.75956  2141.00045    -4.55383   597.51032   373.68361
  n-local -2683.26505 -2683.26505 -2683.26505     0.00000     0.00000     0.00000
  augment  1408.33354  1408.33354  1408.33354     0.00000     0.00000     0.00000
  Kinetic 10505.77612 10513.92858 10505.42246    -4.74139    -5.31478     9.71426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.30264   -23.63131   -21.78047     1.15764     1.68424    -3.16538
  in kB     -18.68430   -16.78669   -15.47193     0.82234     1.19641    -2.24855
  external pressure =      -16.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.68 kB
  Total+kin.    -2.277       4.811       2.508       4.458       3.929      -1.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84865564 eV

  energy  without entropy=    -1434.81728642  energy(sigma->0) =    -1434.83819923
 
 d Force =-0.5781755E-01[-0.194E+00, 0.783E-01]  d Energy =-0.5764189E-01-0.176E-03
 d Force = 0.6697429E+01[ 0.459E+01, 0.881E+01]  d Ewald  = 0.6697951E+01-0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.848656  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.449968 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5238: real time    0.6578
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36829.12 KBytes
  max/ min on nodes  :       4627.69       4568.77

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6072: real time   15.8964


--------------------------------------- Iteration   2175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0622
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7887: real time    3.7890
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9412

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8693803E-01  (-0.5940061E-02)
 number of electron     896.0000109 magnetization 
 augmentation part      199.7418905 magnetization 

  free energy =  -0.143476168144E+04  energy without entropy=  -0.143472834372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.1074
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.6631: real time    3.6635
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8046: real time    3.8643

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9754322E-02  (-0.1037611E-01)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7394894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1577  2.1577  1.9914  1.9914  1.7853  1.2546  1.2546  1.0758  1.0758  0.8146
  0.8146  0.9106  0.7992  0.7992  0.7954  0.5668  0.5668  0.4733  0.4733  0.5815
  0.3829  0.3829  0.5260  0.2648  0.4209  0.4209  0.3428  0.3428  0.3098  0.3316
  0.3316  0.4231  0.4231  0.3841  0.3841

  free energy =  -0.143477143576E+04  energy without entropy=  -0.143473810351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0623
    SETDIJ:  cpu time    0.0249: real time    0.0254
     EDDAV:  cpu time    3.4115: real time    3.4119
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5482: real time    3.5678

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4542790E-03  (-0.6052157E-03)
 number of electron     896.0000109 magnetization 
 augmentation part      199.7382443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1621  2.1621  1.9659  1.9659  1.8569  1.2548  1.1805  1.1805  1.0689  1.0689
  0.7623  0.7623  0.8036  0.8036  0.8186  0.5048  0.5048  0.6558  0.3877  0.3877
  0.5526  0.5324  0.5324  0.4194  0.4194  0.2642  0.4456  0.4456  0.3004  0.3179
  0.3429  0.3429  0.3988  0.3988  0.3520  0.3774

  free energy =  -0.143477189004E+04  energy without entropy=  -0.143473882100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2175(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0691
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3184: real time    2.3187
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3825: real time    2.4163

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4402038E-04  (-0.7254848E-04)
 number of electron     896.0000109 magnetization 
 augmentation part      199.7382443 magnetization 

  free energy =  -0.143477193406E+04  energy without entropy=  -0.143473869029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5666: real time    0.5670
    STRESS:  cpu time    0.1984: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.87366-17024.15465-17086.56637    21.34836  -284.87757  -230.70409
  Hartree  2524.16531  2717.39153  2634.94971   -16.75760  -323.98686  -160.00794
  E(xc)   -3991.61938 -3990.91462 -3992.38980     1.43966     2.36574    -2.04504
  Local    2424.40138  2010.71744  2167.60439     0.69882   613.36050   379.80636
  n-local -2683.65790 -2683.65790 -2683.65790     0.00000     0.00000     0.00000
  augment  1408.28561  1408.28561  1408.28561     0.00000     0.00000     0.00000
  Kinetic 10505.62736 10514.57963 10506.14051    -5.27254    -5.04808     9.52249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.30277   -23.38444   -21.26533     1.45670     1.81372    -3.42822
  in kB     -18.68439   -16.61133   -15.10600     1.03478     1.28839    -2.43526
  external pressure =      -16.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.86 kB
  Total+kin.    -2.062       4.849       2.782       4.544       3.976      -1.844


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.77193406 eV

  energy  without entropy=    -1434.73869029  energy(sigma->0) =    -1434.76085281
 
 d Force =-0.7676464E-01[-0.213E+00, 0.598E-01]  d Energy =-0.7672158E-01-0.431E-04
 d Force = 0.7374669E+01[ 0.525E+01, 0.950E+01]  d Ewald  = 0.7375179E+01-0.510E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.771934  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.373247 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5284: real time    0.6026
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4626.00       4571.58

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6038: real time   15.9011


--------------------------------------- Iteration   2176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0645
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7834: real time    3.7838
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9093: real time    3.9380

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1069103E+00  (-0.5330152E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7442941 magnetization 

  free energy =  -0.143466497972E+04  energy without entropy=  -0.143463016273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6471: real time    3.6489
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8106

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9455837E-02  (-0.1006982E-01)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7404426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.1697  2.1697  1.9804  1.9804  1.9017  1.5098  1.1397  1.1397  1.0647  1.0647
  0.9332  0.8030  0.8030  0.6849  0.6849  0.7020  0.7020  0.6005  0.6005  0.3922
  0.3922  0.4592  0.4592  0.5736  0.5049  0.2974  0.2974  0.2789  0.4252  0.4252
  0.3466  0.3466  0.3642  0.3642  0.3915  0.3915  0.4250  0.3991

  free energy =  -0.143467443556E+04  energy without entropy=  -0.143463976738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0606
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4210: real time    3.4213
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5587: real time    3.5782

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4666650E-03  (-0.5934244E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7417078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.1848  2.1848  1.9673  1.9673  1.8919  1.6669  1.1248  1.1248  1.0880  1.0880
  0.9285  0.8067  0.8067  0.6643  0.6643  0.7930  0.7930  0.6928  0.4596  0.4596
  0.5891  0.5146  0.5146  0.5110  0.5110  0.3709  0.3709  0.3877  0.3877  0.2775
  0.3053  0.3053  0.4012  0.4012  0.3609  0.3609  0.3890  0.3546  0.3546

  free energy =  -0.143467490222E+04  energy without entropy=  -0.143464033677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2176(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0676
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2973: real time    2.2977
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3688: real time    2.3907

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4451280E-04  (-0.6661093E-04)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7417078 magnetization 

  free energy =  -0.143467494674E+04  energy without entropy=  -0.143464040891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.98395-17031.79273-17100.83771    18.77703  -293.67904  -234.09094
  Hartree  2531.60860  2713.17657  2623.45896   -18.63776  -331.19338  -162.92887
  E(xc)   -3991.74499 -3991.02225 -3992.51303     1.22737     2.42905    -2.06038
  Local    2403.70225  2022.64328  2193.63712     6.21483   629.06170   386.05759
  n-local -2684.00641 -2684.00641 -2684.00641     0.00000     0.00000     0.00000
  augment  1408.22023  1408.22023  1408.22023     0.00000     0.00000     0.00000
  Kinetic 10505.46829 10515.22720 10506.77953    -5.78486    -4.73859     9.33759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.36747   -23.18558   -20.89278     1.79661     1.87974    -3.68501
  in kB     -18.73035   -16.47007   -14.84136     1.27624     1.33529    -2.61768
  external pressure =      -16.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.97 kB
  Total+kin.    -1.870       4.850       2.936       4.615       3.979      -1.905


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.67494674 eV

  energy  without entropy=    -1434.64040891  energy(sigma->0) =    -1434.66343413
 
 d Force =-0.9677129E-01[-0.234E+00, 0.406E-01]  d Energy =-0.9698733E-01 0.216E-03
 d Force = 0.8019402E+01[ 0.588E+01, 0.102E+02]  d Ewald  = 0.8019911E+01-0.509E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.674947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.276259 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5258: real time    0.5918
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36841.50 KBytes
  max/ min on nodes  :       4627.27       4571.72

    ORTHCH:  cpu time    0.2597: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5680: real time   15.8031


--------------------------------------- Iteration   2177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0594
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7715: real time    3.7719
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8987: real time    3.9216

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1261721E+00  (-0.3696842E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7474746 magnetization 

  free energy =  -0.143454873009E+04  energy without entropy=  -0.143451266911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6615: real time    3.6618
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8008: real time    3.8240

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7833951E-02  (-0.8408567E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7448755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.2317  2.0253  1.8600  1.8600  1.8035  1.8035  1.1680  1.1680  1.0440  1.0440
  0.8404  0.8404  0.8816  0.7009  0.7009  0.6240  0.4735  0.4735  0.5554  0.5554
  0.5605  0.3820  0.3820  0.4243  0.4243  0.4440  0.4440  0.4310  0.4310  0.3059
  0.3059  0.3084  0.3084  0.3185  0.3461  0.3664

  free energy =  -0.143455656404E+04  energy without entropy=  -0.143452064144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.0805
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3784: real time    3.3789
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5288: real time    3.5496

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3762117E-03  (-0.4829602E-03)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7455900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2196  2.0341  1.8829  1.8829  1.8168  1.8168  1.1712  1.1712  1.0601  1.0601
  0.8402  0.8402  0.9124  0.7547  0.7547  0.5686  0.5686  0.4248  0.4248  0.5512
  0.5512  0.5616  0.5616  0.4084  0.4084  0.2728  0.2728  0.3359  0.3359  0.4487
  0.4487  0.4232  0.4232  0.3133  0.3557  0.3557  0.3264

  free energy =  -0.143455694025E+04  energy without entropy=  -0.143452081575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2177(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0479
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1482: real time    2.1484
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2183: real time    2.2242

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2882666E-04  (-0.5527349E-04)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7455900 magnetization 

  free energy =  -0.143455696908E+04  energy without entropy=  -0.143452088700E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5528: real time    0.5531
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0632: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.01051-17040.50494-17114.71420    16.30418  -302.63603  -237.44076
  Hartree  2538.59379  2708.26860  2612.58073   -20.77752  -338.17995  -166.06832
  E(xc)   -3991.86802 -3991.13344 -3992.61165     0.98518     2.49002    -2.07133
  Local    2383.39617  2036.30313  2218.66094    11.94468   644.58606   392.51001
  n-local -2684.34457 -2684.34457 -2684.34457     0.00000     0.00000     0.00000
  augment  1408.17482  1408.17482  1408.17482     0.00000     0.00000     0.00000
  Kinetic 10505.36987 10515.91391 10507.33688    -6.27269    -4.40238     9.16949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.31992   -22.95396   -20.54852     2.18382     1.85772    -3.90091
  in kB     -18.69657   -16.30553   -14.59681     1.55130     1.31964    -2.77104
  external pressure =      -16.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.11 kB
  Total+kin.    -1.583       4.872       3.056       4.677       3.922      -1.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.55696908 eV

  energy  without entropy=    -1434.52088700  energy(sigma->0) =    -1434.54494172
 
 d Force =-0.1174825E+00[-0.255E+00, 0.203E-01]  d Energy =-0.1179777E+00 0.495E-03
 d Force = 0.8615074E+01[ 0.646E+01, 0.108E+02]  d Ewald  = 0.8615610E+01-0.537E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.556969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.158282 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5148: real time    0.5749
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36838.12 KBytes
  max/ min on nodes  :       4626.70       4570.59

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3620: real time   15.5635


--------------------------------------- Iteration   2178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    3.6855: real time    3.6859
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8151: real time    3.8427

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1470515E+00  (-0.3869051E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7522987 magnetization 

  free energy =  -0.143440988879E+04  energy without entropy=  -0.143437144874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0647
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6381: real time    3.6386
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    3.7726: real time    3.7997

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7928993E-02  (-0.8492706E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7513306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2252  2.0502  1.8660  1.8660  1.8440  1.8440  1.2588  1.2588  1.0480  1.0480
  0.8268  0.8268  0.8233  0.8233  0.8261  0.8061  0.8061  0.4386  0.4386  0.6040
  0.6040  0.5621  0.4856  0.4856  0.4703  0.4703  0.3470  0.3470  0.2599  0.2929
  0.2929  0.4457  0.4199  0.4199  0.3518  0.3518  0.3609  0.3609  0.3249

  free energy =  -0.143441781778E+04  energy without entropy=  -0.143437948815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0609
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4029: real time    3.4033
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5421: real time    3.5650

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3867866E-03  (-0.4655274E-03)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7511441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.2878  1.9459  1.9459  1.7894  1.7894  1.1892  1.1096  1.1096  1.0557  1.0557
  0.8769  0.8769  0.7065  0.7065  0.6414  0.6414  0.6604  0.4329  0.4329  0.5726
  0.5726  0.3998  0.3998  0.2346  0.5257  0.3140  0.3140  0.3327  0.3327  0.3939
  0.3939  0.3680  0.4013  0.4013  0.4107

  free energy =  -0.143441820457E+04  energy without entropy=  -0.143438000618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2178(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0683
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1326: real time    2.1329
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1946: real time    2.2239

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.4697752E-04  (-0.5380581E-04)
 number of electron     895.9999685 magnetization 
 augmentation part      199.7511441 magnetization 

  free energy =  -0.143441825155E+04  energy without entropy=  -0.143437993046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.14753-17050.30774-17127.91510    14.01253  -311.71711  -240.70265
  Hartree  2545.36026  2702.63546  2602.32262   -22.92012  -345.09957  -169.39262
  E(xc)   -3991.98226 -3991.23917 -3992.68570     0.71554     2.55084    -2.07896
  Local    2363.50329  2051.85258  2242.45511    17.53013   660.09730   399.07212
  n-local -2684.68667 -2684.68667 -2684.68667     0.00000     0.00000     0.00000
  augment  1408.18033  1408.18033  1408.18033     0.00000     0.00000     0.00000
  Kinetic 10505.34207 10516.58925 10507.82211    -6.70678    -4.06585     9.04922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.06199   -22.60743   -20.13878     2.63130     1.76560    -4.05288
  in kB     -18.51335   -16.05938   -14.30575     1.86917     1.25421    -2.87900
  external pressure =      -16.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.35 kB
  Total+kin.    -1.134       4.973       3.212       4.742       3.819      -1.930


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.41825155 eV

  energy  without entropy=    -1434.37993046  energy(sigma->0) =    -1434.40547785
 
 d Force =-0.1382603E+00[-0.276E+00,-0.895E-04]  d Energy =-0.1387175E+00 0.457E-03
 d Force = 0.9140370E+01[ 0.696E+01, 0.113E+02]  d Ewald  = 0.9140976E+01-0.606E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1433


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.418252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.019564 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5264: real time    0.6338
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4630.08       4574.81

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2585: real time   15.6134


--------------------------------------- Iteration   2179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0895
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7310: real time    3.7314
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8664: real time    3.9136

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1666748E+00  (-0.4244869E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7615917 magnetization 

  free energy =  -0.143425152975E+04  energy without entropy=  -0.143420951955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0605
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6220: real time    3.6224
       DOS:  cpu time    0.0021: real time    0.0058
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.7802

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8234352E-02  (-0.8868327E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7556114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2681  1.9541  1.9541  1.8007  1.8007  1.2197  1.2197  1.0718  1.0718  0.9142
  0.9142  0.9829  0.9829  0.7252  0.7252  0.7887  0.7887  0.4455  0.4455  0.5390
  0.5390  0.5564  0.2377  0.3114  0.3114  0.4386  0.4386  0.4591  0.4591  0.3253
  0.3253  0.3724  0.3724  0.4091  0.4091  0.3685  0.4002

  free energy =  -0.143425976411E+04  energy without entropy=  -0.143421797734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0613
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.4112: real time    3.4116
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5511: real time    3.5690

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3354028E-03  (-0.5273997E-03)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7575006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.2640  1.9565  1.9565  1.8188  1.8188  1.2188  1.2188  1.1426  1.1426  1.0003
  1.0003  0.8966  0.8966  0.8483  0.8483  0.7243  0.7243  0.4481  0.4481  0.5500
  0.5500  0.2380  0.3126  0.3126  0.4674  0.4674  0.4929  0.4929  0.4570  0.4056
  0.4056  0.3757  0.3757  0.3209  0.3333  0.3720  0.3720  0.3996

  free energy =  -0.143426009951E+04  energy without entropy=  -0.143421822767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2179(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0589
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2033: real time    2.2036
       DOS:  cpu time    0.0022: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.2740: real time    2.2913

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3298090E-04  (-0.5960731E-04)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7575006 magnetization 

  free energy =  -0.143426013249E+04  energy without entropy=  -0.143421835401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.58585-17061.19618-17140.16538    11.97346  -320.89653  -243.81965
  Hartree  2551.70267  2696.12317  2592.85213   -25.13684  -351.69055  -172.88841
  E(xc)   -3992.09906 -3991.34855 -3992.74726     0.41631     2.61091    -2.08514
  Local    2344.27731  2069.34358  2264.45860    22.92137   675.27793   405.67431
  n-local -2684.98256 -2684.98256 -2684.98256     0.00000     0.00000     0.00000
  augment  1408.20174  1408.20174  1408.20174     0.00000     0.00000     0.00000
  Kinetic 10505.43480 10517.22869 10508.21789    -7.07506    -3.75108     8.98257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.68243   -22.26159   -19.79633     3.09923     1.55068    -4.13632
  in kB     -18.24373   -15.81370   -14.06248     2.20157     1.10154    -2.93827
  external pressure =      -16.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.60 kB
  Total+kin.    -0.593       5.072       3.316       4.786       3.632      -1.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26013249 eV

  energy  without entropy=    -1434.21835401  energy(sigma->0) =    -1434.24620633
 
 d Force =-0.1580810E+00[-0.296E+00,-0.202E-01]  d Energy =-0.1581191E+00 0.381E-04
 d Force = 0.9576571E+01[ 0.737E+01, 0.118E+02]  d Ewald  = 0.9577281E+01-0.710E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1679


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.260132  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.861445 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5275: real time    0.7290
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4630.22       4576.22

    ORTHCH:  cpu time    0.2484: real time    0.2484
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3691: real time   15.8571


--------------------------------------- Iteration   2180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1164
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6823: real time    3.6827
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8108: real time    3.8925

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1856721E+00  (-0.5063115E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7640960 magnetization 

  free energy =  -0.143407442744E+04  energy without entropy=  -0.143402688980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0643
    SETDIJ:  cpu time    0.0247: real time    0.0258
     EDDAV:  cpu time    3.6148: real time    3.6168
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7776

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9861310E-02  (-0.1052089E-01)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7590232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2795  2.0961  1.8310  1.8310  1.4439  1.2825  1.2825  1.1045  1.1045  0.9179
  0.9179  0.8001  0.8001  0.6713  0.6713  0.7061  0.4440  0.4440  0.5383  0.5383
  0.5348  0.5348  0.4727  0.4727  0.2723  0.2723  0.3019  0.3019  0.3939  0.3939
  0.4424  0.4052  0.4052  0.3603  0.3428

  free energy =  -0.143408428875E+04  energy without entropy=  -0.143403709946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3849: real time    3.3853
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5243: real time    3.5413

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4673176E-03  (-0.5790919E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7604234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.3086  2.1172  1.8333  1.8333  1.4871  1.2958  1.2958  1.1245  1.1245  0.9551
  0.9551  0.8721  0.6518  0.6518  0.6884  0.6884  0.4358  0.4358  0.6469  0.5377
  0.5377  0.4907  0.4907  0.4660  0.4660  0.2690  0.2690  0.4165  0.4165  0.2956
  0.4108  0.3682  0.3682  0.3607  0.3462  0.3462

  free energy =  -0.143408475607E+04  energy without entropy=  -0.143403744731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2180(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2170: real time    2.2173
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2884: real time    2.3071

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4717196E-04  (-0.6208533E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7604234 magnetization 

  free energy =  -0.143408480324E+04  energy without entropy=  -0.143403748154E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.50849-17073.14094-17151.20057    10.24509  -330.14985  -246.73308
  Hartree  2557.33359  2688.82969  2584.49841   -27.33521  -358.22147  -176.40678
  E(xc)   -3992.23124 -3991.47394 -3992.81405     0.08702     2.67312    -2.09308
  Local    2326.11890  2088.59843  2284.03311    27.94759   690.42581   412.11426
  n-local -2685.24021 -2685.24021 -2685.24021     0.00000     0.00000     0.00000
  augment  1408.18920  1408.18920  1408.18920     0.00000     0.00000     0.00000
  Kinetic 10505.62557 10517.75089 10508.47065    -7.33950    -3.49372     8.96448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.34416   -22.11836   -19.69494     3.60498     1.23389    -4.15420
  in kB     -18.00343   -15.71196   -13.99046     2.56083     0.87650    -2.95097
  external pressure =      -15.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.73 kB
  Total+kin.    -0.082       5.027       3.251       4.826       3.378      -1.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.08480324 eV

  energy  without entropy=    -1434.03748154  energy(sigma->0) =    -1434.06902934
 
 d Force =-0.1751407E+00[-0.312E+00,-0.385E-01]  d Energy =-0.1753292E+00 0.189E-03
 d Force = 0.9901705E+01[ 0.767E+01, 0.121E+02]  d Ewald  = 0.9902569E+01-0.864E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.084803  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.686116 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5269: real time    0.5852
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4636.55       4578.47

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3252: real time   15.5830


--------------------------------------- Iteration   2181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1019
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7462: real time    3.7467
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0607
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8740: real time    3.9406

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1986600E+00  (-0.5364629E-02)
 number of electron     895.9999977 magnetization 
 augmentation part      199.7653600 magnetization 

  free energy =  -0.143388609610E+04  energy without entropy=  -0.143383127280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0687
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6139: real time    3.6143
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7784

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8975473E-02  (-0.9628509E-02)
 number of electron     895.9999977 magnetization 
 augmentation part      199.7632226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.3332  1.9801  1.8372  1.8372  1.5618  1.4177  1.1539  1.1539  1.1189  1.1189
  1.0207  1.0207  0.7327  0.7327  0.6793  0.6793  0.7104  0.4522  0.4522  0.6331
  0.5388  0.5388  0.5238  0.5238  0.4858  0.4858  0.4244  0.4244  0.2570  0.3266
  0.3266  0.2934  0.3057  0.3913  0.3913  0.3593  0.4164  0.4164

  free energy =  -0.143389507157E+04  energy without entropy=  -0.143384043511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0606
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3759: real time    3.3764
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5151: real time    3.5329

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4445391E-03  (-0.5371953E-03)
 number of electron     895.9999977 magnetization 
 augmentation part      199.7639488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.3017  1.9921  1.8147  1.8147  1.6734  1.3160  1.3160  1.1110  1.1110  1.1046
  1.0079  1.0079  0.9189  0.9189  0.6878  0.6878  0.6719  0.6719  0.4218  0.4218
  0.5740  0.5740  0.4973  0.4973  0.5379  0.2568  0.4281  0.4281  0.3226  0.3226
  0.3073  0.3073  0.3829  0.3829  0.3614  0.4310  0.4310  0.4283  0.4283

  free energy =  -0.143389551611E+04  energy without entropy=  -0.143384080401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2181(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0610
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2370: real time    2.2374
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3078: real time    2.3256

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3459879E-04  (-0.6231399E-04)
 number of electron     895.9999977 magnetization 
 augmentation part      199.7639488 magnetization 

  free energy =  -0.143389555071E+04  energy without entropy=  -0.143384087558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5608: real time    0.5609
    STRESS:  cpu time    0.1959: real time    0.1960
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.08654-17086.08925-17160.77151     8.86719  -339.45351  -249.38684
  Hartree  2562.57007  2680.73925  2577.07609   -29.61933  -364.54911  -180.02790
  E(xc)   -3992.36583 -3991.59588 -3992.87527    -0.26375     2.73794    -2.10143
  Local    2308.92813  2109.67145  2301.20734    32.68822   705.38877   418.41573
  n-local -2685.43943 -2685.43943 -2685.43943     0.00000     0.00000     0.00000
  augment  1408.18971  1408.18971  1408.18971     0.00000     0.00000     0.00000
  Kinetic 10505.99928 10518.16005 10508.64348    -7.51929    -3.31060     8.99017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.83609   -21.99558   -19.60108     4.15304     0.81349    -4.11027
  in kB     -17.64252   -15.62474   -13.92379     2.95015     0.57787    -2.91976
  external pressure =      -15.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.90 kB
  Total+kin.     0.543       4.968       3.189       4.869       3.054      -1.676


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.89555071 eV

  energy  without entropy=    -1433.84087558  energy(sigma->0) =    -1433.87732566
 
 d Force =-0.1886274E+00[-0.324E+00,-0.529E-01]  d Energy =-0.1892525E+00 0.625E-03
 d Force = 0.1009585E+02[ 0.782E+01, 0.124E+02]  d Ewald  = 0.1009691E+02-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1374


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.895551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.496863 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5215: real time    0.5993
    FEWALD:  cpu time    0.0079: real time    0.0084

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4637.95       4578.75

    ORTHCH:  cpu time    0.2516: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3659: real time   15.7324


--------------------------------------- Iteration   2182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0628
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7483: real time    3.7488
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8784: real time    3.9051

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2105735E+00  (-0.6855369E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7706890 magnetization 

  free energy =  -0.143368494261E+04  energy without entropy=  -0.143362107492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6285: real time    3.6290
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7862

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1034913E-01  (-0.1095919E-01)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7705408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.3190  1.9185  1.9185  1.8705  1.7557  1.1242  1.1242  1.1420  1.1420  1.1117
  1.1117  0.9502  0.9502  0.6823  0.6823  0.5076  0.5076  0.4293  0.4293  0.6058
  0.6058  0.5811  0.5811  0.2945  0.2945  0.3475  0.3475  0.4541  0.4541  0.4624
  0.4624  0.3795  0.3795  0.3771  0.3664  0.3595

  free energy =  -0.143369529174E+04  energy without entropy=  -0.143363177865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0616
    SETDIJ:  cpu time    0.0243: real time    0.0266
     EDDAV:  cpu time    3.4142: real time    3.4146
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5536: real time    3.5734

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4779555E-03  (-0.5980472E-03)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7697161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.3301  2.0452  1.9081  1.9081  1.7556  1.2670  1.2670  1.0913  1.0913  1.0189
  1.0189  0.9342  0.9342  0.7357  0.7357  0.6550  0.6550  0.5269  0.5269  0.5817
  0.5817  0.4349  0.4349  0.4453  0.4453  0.3799  0.3799  0.3049  0.3049  0.3029
  0.4592  0.4171  0.4171  0.3717  0.3717  0.3702  0.4177

  free energy =  -0.143369576969E+04  energy without entropy=  -0.143363210876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2182(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2586: real time    2.2588
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3208: real time    2.3469

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4868365E-04  (-0.6692748E-04)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7697161 magnetization 

  free energy =  -0.143369581838E+04  energy without entropy=  -0.143363223363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5622: real time    0.5626
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.47539-17099.96337-17168.64691     7.85856  -348.78330  -251.73019
  Hartree  2567.02269  2671.92399  2571.03798   -31.86303  -370.47028  -183.71026
  E(xc)   -3992.48909 -3991.70076 -3992.92644    -0.63460     2.80354    -2.10651
  Local    2293.28753  2132.45818  2315.31705    36.96716   719.94741   424.54640
  n-local -2685.62075 -2685.62075 -2685.62075     0.00000     0.00000     0.00000
  augment  1408.23838  1408.23838  1408.23838     0.00000     0.00000     0.00000
  Kinetic 10506.59399 10518.42828 10508.76208    -7.60677    -3.21963     9.04399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.07412   -21.86752   -19.47009     4.72132     0.27774    -3.95657
  in kB     -17.10125   -15.53377   -13.83073     3.35383     0.19729    -2.81058
  external pressure =      -15.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.14 kB
  Total+kin.     1.335       4.916       3.166       4.907       2.651      -1.499


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.69581838 eV

  energy  without entropy=    -1433.63223363  energy(sigma->0) =    -1433.67462346
 
 d Force =-0.1990299E+00[-0.334E+00,-0.640E-01]  d Energy =-0.1997323E+00 0.702E-03
 d Force = 0.1013708E+02[ 0.782E+01, 0.125E+02]  d Ewald  = 0.1013833E+02-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.695818  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.297131 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5274: real time    0.5892
    FEWALD:  cpu time    0.0095: real time    0.0096

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4636.97       4578.47

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4480: real time   15.7099


--------------------------------------- Iteration   2183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0632
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7215: real time    3.7218
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8490: real time    3.8758

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2164483E+00  (-0.6478447E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7782226 magnetization 

  free energy =  -0.143347932141E+04  energy without entropy=  -0.143340584768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0664
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6793: real time    3.6797
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8423

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9586036E-02  (-0.1022749E-01)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7711075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.3333  2.1046  1.9374  1.9374  1.7510  1.3637  1.3637  1.1257  1.1257  1.0130
  1.0130  0.9334  0.9334  0.8005  0.8005  0.6679  0.6679  0.5372  0.5372  0.5617
  0.5617  0.5748  0.5748  0.4076  0.4076  0.3791  0.3791  0.3024  0.3024  0.3350
  0.3350  0.3312  0.3312  0.4241  0.4241  0.3940  0.4914  0.4843  0.4508

  free energy =  -0.143348890745E+04  energy without entropy=  -0.143341563529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4609: real time    3.4614
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6008: real time    3.6206

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4159958E-03  (-0.5826218E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7723135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.2498  1.9157  1.9157  1.6233  1.4755  1.4755  1.0933  1.0467  1.0467  0.9576
  0.7956  0.7956  0.7336  0.7336  0.7455  0.6311  0.6311  0.5824  0.5824  0.5879
  0.4424  0.4424  0.4096  0.4096  0.2864  0.2864  0.3866  0.3866  0.4742  0.4232
  0.3499  0.3499  0.3519  0.3849  0.3849

  free energy =  -0.143348932345E+04  energy without entropy=  -0.143341613389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2183(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0605
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2392: real time    2.2394
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3015: real time    2.3275

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4849091E-04  (-0.6651493E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7723135 magnetization 

  free energy =  -0.143348937194E+04  energy without entropy=  -0.143341627865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5592: real time    0.5596
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.81186-17114.66476-17174.61799     7.21632  -358.11131  -253.72132
  Hartree  2570.76553  2662.34730  2566.23105   -33.91387  -376.37418  -187.30634
  E(xc)   -3992.62530 -3991.80911 -3992.99276    -1.01936     2.87131    -2.11212
  Local    2279.10367  2156.79388  2326.19744    40.65634   734.52081   430.25111
  n-local -2685.75027 -2685.75027 -2685.75027     0.00000     0.00000     0.00000
  augment  1408.27384  1408.27384  1408.27384     0.00000     0.00000     0.00000
  Kinetic 10507.33468 10518.48433 10508.76822    -7.60492    -3.23992     9.11324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.34118   -21.95626   -19.52195     5.33451    -0.33328    -3.77543
  in kB     -16.58060   -15.59681   -13.86758     3.78941    -0.23675    -2.68191
  external pressure =      -15.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.28 kB
  Total+kin.     2.087       4.712       3.033       4.962       2.197      -1.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48937194 eV

  energy  without entropy=    -1433.41627865  energy(sigma->0) =    -1433.46500751
 
 d Force =-0.2057920E+00[-0.340E+00,-0.721E-01]  d Energy =-0.2064464E+00 0.654E-03
 d Force = 0.1000751E+02[ 0.765E+01, 0.124E+02]  d Ewald  = 0.1000898E+02-0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.489372  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.090685 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5229: real time    0.6023
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4636.83       4579.03

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4942: real time   15.7525


--------------------------------------- Iteration   2184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7471: real time    3.7475
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8750: real time    3.9006

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2190143E+00  (-0.6960633E-02)
 number of electron     895.9999706 magnetization 
 augmentation part      199.7769934 magnetization 

  free energy =  -0.143327030918E+04  energy without entropy=  -0.143318831319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0640
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6563: real time    3.6567
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8137

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9689862E-02  (-0.1033260E-01)
 number of electron     895.9999706 magnetization 
 augmentation part      199.7764555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2611  2.0106  1.8886  1.8886  1.4788  1.4788  1.1102  1.1102  1.0587  0.9215
  0.9215  0.7194  0.7194  0.8023  0.8023  0.5896  0.5896  0.6090  0.6090  0.4235
  0.4235  0.5699  0.5699  0.5428  0.4606  0.4606  0.3192  0.3192  0.2890  0.4308
  0.4308  0.3613  0.3613  0.3330  0.3330  0.3971  0.3865

  free energy =  -0.143327999905E+04  energy without entropy=  -0.143319831378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0593
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4306: real time    3.4309
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.5875

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4543897E-03  (-0.6001260E-03)
 number of electron     895.9999706 magnetization 
 augmentation part      199.7766184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.3348  1.9736  1.9736  1.8840  1.4756  1.4756  1.1128  1.1128  1.0823  0.9404
  0.9404  0.9494  0.8513  0.7036  0.7036  0.6162  0.6162  0.6155  0.6155  0.5822
  0.5822  0.4816  0.4816  0.4143  0.4143  0.3202  0.3202  0.4649  0.4394  0.4394
  0.2925  0.3951  0.3951  0.3738  0.3738  0.3360  0.3360  0.3813

  free energy =  -0.143328045344E+04  energy without entropy=  -0.143319875154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2184(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0595
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2929: real time    2.2932
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3552: real time    2.3827

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5015761E-04  (-0.6968692E-04)
 number of electron     895.9999706 magnetization 
 augmentation part      199.7766184 magnetization 

  free energy =  -0.143328050359E+04  energy without entropy=  -0.143319878584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0660: real time    0.0660
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.21176-17130.07395-17178.50318     6.91133  -367.40564  -255.33024
  Hartree  2573.63782  2652.94982  2563.09302   -35.87617  -381.99783  -190.88320
  E(xc)   -3992.75962 -3991.90339 -3993.06348    -1.40681     2.94288    -2.11822
  Local    2266.83122  2181.76893  2333.39958    43.88620   748.84753   435.63622
  n-local -2685.84119 -2685.84119 -2685.84119     0.00000     0.00000     0.00000
  augment  1408.32939  1408.32939  1408.32939     0.00000     0.00000     0.00000
  Kinetic 10508.27682 10518.38960 10508.73507    -7.53570    -3.37667     9.18510
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.36880   -22.01227   -19.48227     5.97885    -0.98973    -3.51034
  in kB     -15.88986   -15.63660   -13.83939     4.24713    -0.70306    -2.49360
  external pressure =      -15.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.50 kB
  Total+kin.     2.983       4.537       2.988       5.034       1.709      -1.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.28050359 eV

  energy  without entropy=    -1433.19878584  energy(sigma->0) =    -1433.25326434
 
 d Force =-0.2085354E+00[-0.341E+00,-0.758E-01]  d Energy =-0.2088683E+00 0.333E-03
 d Force = 0.9692806E+01[ 0.729E+01, 0.121E+02]  d Ewald  = 0.9694483E+01-0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.280504  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.881816 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5328: real time    0.5994
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4636.27       4581.98

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5454: real time   15.8311


--------------------------------------- Iteration   2185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7425: real time    3.7429
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.8970

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2189561E+00  (-0.7499171E-02)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7854435 magnetization 

  free energy =  -0.143306149730E+04  energy without entropy=  -0.143297364115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6829: real time    3.6831
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8108: real time    3.8417

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1000390E-01  (-0.1062620E-01)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7798177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1465  2.1465  1.7325  1.7325  1.3805  1.3805  1.1715  0.9944  0.9944  0.9169
  0.8211  0.8211  0.7002  0.7002  0.7715  0.5255  0.5255  0.6596  0.6596  0.3912
  0.3912  0.4622  0.4622  0.5101  0.5101  0.2906  0.3343  0.3343  0.4974  0.4785
  0.3462  0.3462  0.3953  0.3953  0.3656

  free energy =  -0.143307150119E+04  energy without entropy=  -0.143298358207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0638
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4029: real time    3.4032
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5441: real time    3.5616

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4777002E-03  (-0.6091528E-03)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7807142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.1479  2.1479  1.7310  1.7310  1.4070  1.4070  1.1794  1.0095  1.0095  0.9133
  0.9133  0.9247  0.7455  0.7455  0.7699  0.5168  0.5168  0.5917  0.5917  0.5870
  0.4987  0.4987  0.4563  0.4563  0.4047  0.4047  0.5003  0.2904  0.3295  0.3295
  0.3394  0.3394  0.4278  0.3602  0.3899  0.3899

  free energy =  -0.143307197889E+04  energy without entropy=  -0.143298443767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2185(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3916: real time    2.3919
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4632: real time    2.4882

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4795348E-04  (-0.7162883E-04)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7807142 magnetization 

  free energy =  -0.143307202685E+04  energy without entropy=  -0.143298436156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5607: real time    0.5608
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.76738-17146.05222-17180.15226     6.88970  -376.63244  -256.53855
  Hartree  2575.92106  2642.92004  2561.39967   -37.56716  -387.43743  -194.41906
  E(xc)   -3992.89075 -3991.99214 -3993.14919    -1.79904     3.01370    -2.12159
  Local    2256.19496  2207.99569  2336.91408    46.47804   763.00029   440.63397
  n-local -2685.94761 -2685.94761 -2685.94761     0.00000     0.00000     0.00000
  augment  1408.38799  1408.38799  1408.38799     0.00000     0.00000     0.00000
  Kinetic 10509.34772 10518.21796 10508.69373    -7.41551    -3.62254     9.24271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.38547   -22.10176   -19.48506     6.58603    -1.67843    -3.20252
  in kB     -15.19134   -15.70017   -13.84137     4.67844    -1.19228    -2.27494
  external pressure =      -14.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.71 kB
  Total+kin.     3.856       4.344       2.941       5.080       1.196      -0.892


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.07202685 eV

  energy  without entropy=    -1432.98436156  energy(sigma->0) =    -1433.04280509
 
 d Force =-0.2081906E+00[-0.340E+00,-0.760E-01]  d Energy =-0.2084767E+00 0.286E-03
 d Force = 0.9180795E+01[ 0.672E+01, 0.116E+02]  d Ewald  = 0.9182680E+01-0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.072027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.673339 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5328: real time    0.6270
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4632.33       4582.55

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6459: real time   15.9204


--------------------------------------- Iteration   2186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0599
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7547: real time    3.7550
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9044

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2154038E+00  (-0.6518048E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7886675 magnetization 

  free energy =  -0.143285657511E+04  energy without entropy=  -0.143276610248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0595
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6631: real time    3.6634
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7915: real time    3.8186

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8982071E-02  (-0.9580287E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7826188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.1472  2.1472  1.7477  1.7477  1.3715  1.3715  1.1783  1.1783  1.1491  1.0011
  1.0011  0.8507  0.8507  0.7161  0.7161  0.5205  0.5205  0.6368  0.6368  0.5228
  0.5228  0.6405  0.4651  0.4651  0.5066  0.5066  0.3903  0.3903  0.3239  0.3239
  0.2910  0.3137  0.3137  0.4322  0.4322  0.3813  0.3813  0.3779

  free energy =  -0.143286555719E+04  energy without entropy=  -0.143277530836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0672
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4295: real time    3.4297
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5725: real time    3.5895

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4219585E-03  (-0.5253624E-03)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7843550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1607  2.1607  1.7694  1.7694  1.4628  1.4628  1.1303  1.1303  1.0812  1.0812
  1.0163  1.0163  0.8061  0.7134  0.7134  0.5184  0.5184  0.6708  0.6708  0.5425
  0.5425  0.5887  0.4486  0.4486  0.3524  0.3524  0.3271  0.3271  0.2896  0.2896
  0.5334  0.5099  0.4276  0.4276  0.4255  0.3708  0.3708  0.3937  0.3937

  free energy =  -0.143286597914E+04  energy without entropy=  -0.143277582114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2186(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0609
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2048: real time    2.2051
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2768: real time    2.2945

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4739278E-04  (-0.5720205E-04)
 number of electron     895.9999978 magnetization 
 augmentation part      199.7843550 magnetization 

  free energy =  -0.143286602654E+04  energy without entropy=  -0.143277592360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.54358-17162.44577-17179.45111     7.07308  -385.75524  -257.34195
  Hartree  2577.43936  2632.65376  2561.12918   -39.19662  -392.72972  -197.60039
  E(xc)   -3993.02248 -3992.08024 -3993.26091    -2.18641     3.08178    -2.12357
  Local    2247.41795  2234.89640  2336.60616    48.74335   777.00895   444.92226
  n-local -2686.07574 -2686.07574 -2686.07574     0.00000     0.00000     0.00000
  augment  1408.43662  1408.43662  1408.43662     0.00000     0.00000     0.00000
  Kinetic 10510.49548 10518.03432 10508.68264    -7.27978    -3.98559     9.26968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.48386   -22.21214   -19.56464     7.15362    -2.37983    -2.87397
  in kB     -14.55088   -15.77858   -13.89790     5.08163    -1.69053    -2.04155
  external pressure =      -14.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.88 kB
  Total+kin.     4.635       4.143       2.870       5.106       0.667      -0.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.86602654 eV

  energy  without entropy=    -1432.77592360  energy(sigma->0) =    -1432.83599223
 
 d Force =-0.2056970E+00[-0.338E+00,-0.737E-01]  d Energy =-0.2060003E+00 0.303E-03
 d Force = 0.8467032E+01[ 0.596E+01, 0.110E+02]  d Ewald  = 0.8469056E+01-0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.866027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.467339 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5312: real time    0.5929
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4634.44       4582.41

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4681: real time   15.6814


--------------------------------------- Iteration   2187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0593
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7139: real time    3.7142
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8653

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2128215E+00  (-0.6593880E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7896483 magnetization 

  free energy =  -0.143265315765E+04  energy without entropy=  -0.143256428732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0621
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6608: real time    3.6612
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8174

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9629837E-02  (-0.1026060E-01)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7860479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7572
  2.0173  2.0173  1.8526  1.6609  1.4862  1.4862  1.1416  1.1416  0.9455  0.9455
  0.8542  0.8542  0.6506  0.6506  0.4678  0.4678  0.7060  0.6111  0.6111  0.4581
  0.4581  0.4752  0.4752  0.2912  0.2912  0.3260  0.3260  0.2853  0.3979  0.3979
  0.3506  0.3733  0.4429  0.4429  0.4392  0.4596

  free energy =  -0.143266278749E+04  energy without entropy=  -0.143257415863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4886: real time    3.4889
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6274: real time    3.6464

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4431992E-03  (-0.5889866E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7869108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  1.9956  1.9956  1.9955  1.5766  1.5318  1.5318  1.1568  1.1568  0.9501  0.9501
  0.8538  0.8538  0.7104  0.7104  0.5813  0.5813  0.4832  0.4832  0.6934  0.4893
  0.4893  0.5147  0.5147  0.2662  0.2662  0.4301  0.4301  0.3347  0.3347  0.3102
  0.3945  0.3945  0.3529  0.3762  0.4638  0.4638  0.4511

  free energy =  -0.143266323069E+04  energy without entropy=  -0.143257440209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2187(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    2.2380: real time    2.2383
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3088: real time    2.3273

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5148356E-04  (-0.6612310E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7869108 magnetization 

  free energy =  -0.143266328217E+04  energy without entropy=  -0.143257449883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5664: real time    0.5668
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.57891-17179.08751-17176.33147     7.36225  -394.73463  -257.74594
  Hartree  2578.32915  2622.41295  2562.31473   -40.64493  -397.82925  -200.63056
  E(xc)   -3993.15180 -3992.16700 -3993.40144    -2.55567     3.14260    -2.12517
  Local    2240.49340  2262.06343  2332.44436    50.68003   790.80139   448.67466
  n-local -2686.25844 -2686.25844 -2686.25844     0.00000     0.00000     0.00000
  augment  1408.48546  1408.48546  1408.48546     0.00000     0.00000     0.00000
  Kinetic 10511.65085 10517.88431 10508.71671    -7.16377    -4.44595     9.26463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.66176   -22.29828   -19.66156     7.67791    -3.06584    -2.56238
  in kB     -13.96689   -15.83977   -13.96675     5.45407    -2.17784    -1.82021
  external pressure =      -14.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.03 kB
  Total+kin.     5.319       3.967       2.818       5.119       0.141      -0.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.66328217 eV

  energy  without entropy=    -1432.57449883  energy(sigma->0) =    -1432.63368773
 
 d Force =-0.2023693E+00[-0.335E+00,-0.697E-01]  d Energy =-0.2027444E+00 0.375E-03
 d Force = 0.7555488E+01[ 0.500E+01, 0.101E+02]  d Ewald  = 0.7557632E+01-0.214E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.663282  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.264595 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5425: real time    0.6011
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4631.20       4584.52

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5550: real time   15.7610


--------------------------------------- Iteration   2188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0818
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.7679: real time    3.7683
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    3.8947: real time    3.9432

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2103863E+00  (-0.6565032E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7941985 magnetization 

  free energy =  -0.143245284443E+04  energy without entropy=  -0.143236835863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0623
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6744: real time    3.6747
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8121: real time    3.8315

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9989558E-02  (-0.1058101E-01)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7903580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.0309  2.0309  1.8052  1.8052  1.5207  1.5207  1.1867  1.1867  0.9357  0.9357
  0.8587  0.8587  0.8968  0.8968  0.6275  0.6275  0.4793  0.4793  0.6504  0.5967
  0.5967  0.4575  0.4575  0.4714  0.4714  0.2975  0.2975  0.3154  0.3154  0.3025
  0.3938  0.3938  0.5038  0.4659  0.4344  0.3862  0.3862  0.3733  0.3940

  free energy =  -0.143246283399E+04  energy without entropy=  -0.143237859409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0617
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.4472: real time    3.4476
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5757: real time    3.6037

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4948176E-03  (-0.6134456E-03)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7908005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  2.0913  1.9894  1.7236  1.7236  1.1853  1.1853  1.1646  1.1646  1.0140  1.0140
  0.7176  0.7176  0.6770  0.6770  0.5175  0.5175  0.6483  0.6483  0.4446  0.4446
  0.4989  0.4989  0.4215  0.4215  0.3144  0.3144  0.2980  0.2980  0.3962  0.3962
  0.4358  0.4358  0.3774  0.3774  0.3679

  free energy =  -0.143246332881E+04  energy without entropy=  -0.143237920202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2188(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0646
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2869: real time    2.2872
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3580: real time    2.3799

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4676869E-04  (-0.7367381E-04)
 number of electron     896.0000315 magnetization 
 augmentation part      199.7908005 magnetization 

  free energy =  -0.143246337558E+04  energy without entropy=  -0.143237916859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5685: real time    0.5687
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.88783-17195.79768-17170.77388     7.63972  -403.52966  -257.76382
  Hartree  2578.37801  2612.67987  2565.30740   -42.05325  -402.86637  -203.40960
  E(xc)   -3993.26877 -3992.24957 -3993.56756    -2.90499     3.19567    -2.12256
  Local    2235.70362  2288.86861  2324.10350    52.52617   804.48948   451.84874
  n-local -2686.54002 -2686.54002 -2686.54002     0.00000     0.00000     0.00000
  augment  1408.53166  1408.53166  1408.53166     0.00000     0.00000     0.00000
  Kinetic 10512.77845 10517.86643 10508.85045    -7.07193    -5.00003     9.20583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.93636   -22.27217   -19.71993     8.13573    -3.71090    -2.24141
  in kB     -13.45160   -15.82122   -14.00821     5.77928    -2.63607    -1.59220
  external pressure =      -14.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.20 kB
  Total+kin.     5.891       3.880       2.828       5.109      -0.370      -0.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.46337558 eV

  energy  without entropy=    -1432.37916859  energy(sigma->0) =    -1432.43530658
 
 d Force =-0.1996729E+00[-0.334E+00,-0.658E-01]  d Energy =-0.1999066E+00 0.234E-03
 d Force = 0.6459357E+01[ 0.386E+01, 0.906E+01]  d Ewald  = 0.6461579E+01-0.222E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.463376  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.064688 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5328: real time    0.6124
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4633.03       4587.05

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6244: real time   15.8904


--------------------------------------- Iteration   2189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0754
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7981: real time    3.7985
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0634
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9240: real time    3.9690

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2096239E+00  (-0.7609091E-02)
 number of electron     896.0000249 magnetization 
 augmentation part      199.7990786 magnetization 

  free energy =  -0.143225370486E+04  energy without entropy=  -0.143217586205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6331: real time    3.6335
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7667: real time    3.7881

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1093668E-01  (-0.1152742E-01)
 number of electron     896.0000249 magnetization 
 augmentation part      199.7957748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  2.0030  1.9652  1.9652  1.5480  1.5480  1.2206  1.2206  1.0567  1.0567  1.0407
  0.8896  0.8896  0.5894  0.5894  0.6337  0.6337  0.7075  0.7075  0.4700  0.4700
  0.5769  0.4170  0.4170  0.4938  0.4938  0.3214  0.3214  0.3945  0.3945  0.2832
  0.2959  0.3694  0.3694  0.4306  0.4306  0.3758  0.3868

  free energy =  -0.143226464154E+04  energy without entropy=  -0.143218698708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.1510
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4173: real time    3.4176
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.6628

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5621645E-03  (-0.6807785E-03)
 number of electron     896.0000249 magnetization 
 augmentation part      199.7961825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  2.0071  2.0071  1.7453  1.7453  1.4621  1.1842  1.1842  1.0894  1.0894  1.0722
  0.8867  0.8867  0.7938  0.7938  0.5876  0.5876  0.7192  0.7192  0.4423  0.4423
  0.5296  0.5296  0.4619  0.4619  0.4915  0.4915  0.3107  0.3107  0.4045  0.4045
  0.4121  0.4121  0.2895  0.2970  0.3899  0.3899  0.3772  0.3772

  free energy =  -0.143226520370E+04  energy without entropy=  -0.143218757749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2189(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3898: real time    2.3899
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4645: real time    2.4866

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5936059E-04  (-0.8652656E-04)
 number of electron     896.0000249 magnetization 
 augmentation part      199.7961825 magnetization 

  free energy =  -0.143226526306E+04  energy without entropy=  -0.143218768291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5617: real time    0.5621
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.46487-17212.38290-17162.81369     7.77350  -412.09836  -257.41144
  Hartree  2577.84087  2603.45427  2570.02389   -43.08347  -407.88998  -205.81352
  E(xc)   -3993.37515 -3992.32970 -3993.76217    -3.22380     3.23639    -2.11166
  Local    2232.86994  2315.13106  2311.73912    54.04667   818.09588   454.34027
  n-local -2686.90966 -2686.90966 -2686.90966     0.00000     0.00000     0.00000
  augment  1408.58446  1408.58446  1408.58446     0.00000     0.00000     0.00000
  Kinetic 10513.84341 10518.00196 10509.09312    -7.03086    -5.63444     9.07930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.24249   -22.08199   -19.67642     8.48204    -4.29052    -1.91705
  in kB     -12.95870   -15.68612   -13.97731     6.02528    -3.04780    -1.36179
  external pressure =      -14.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.42 kB
  Total+kin.     6.397       3.920       2.942       5.053      -0.849      -0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.26526306 eV

  energy  without entropy=    -1432.18768291  energy(sigma->0) =    -1432.23940301
 
 d Force =-0.1981761E+00[-0.333E+00,-0.631E-01]  d Energy =-0.1981125E+00-0.636E-04
 d Force = 0.5199425E+01[ 0.256E+01, 0.784E+01]  d Ewald  = 0.5201684E+01-0.226E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    3.2462


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.3424

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.265263  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.866576 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5336: real time    0.6220
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4631.34       4590.14

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6792: real time   19.5027


--------------------------------------- Iteration   2190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0598
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.7456: real time    3.7474
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8726: real time    3.8975

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2076942E+00  (-0.5582240E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8059835 magnetization 

  free energy =  -0.143205750954E+04  energy without entropy=  -0.143198692335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0654
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6390: real time    3.6393
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7765: real time    3.8003

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9785289E-02  (-0.1044821E-01)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8003703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.0427  1.9695  1.9695  1.7821  1.2224  1.2224  1.2529  1.2529  0.9937  0.9937
  0.9137  0.9137  0.9316  0.6846  0.5984  0.5984  0.5228  0.5228  0.4239  0.4239
  0.5522  0.3897  0.3897  0.4180  0.4180  0.3029  0.3029  0.3029  0.4960  0.4418
  0.4418  0.3736  0.3736  0.4016  0.4016

  free energy =  -0.143206729483E+04  energy without entropy=  -0.143199668604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0627
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3226: real time    3.3230
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4524: real time    3.4809

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4737377E-03  (-0.6238488E-03)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8009127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  1.8915  1.8915  2.0207  1.9779  1.3234  1.3234  1.2256  1.2256  1.0489  1.0489
  0.9307  0.9307  0.9189  0.6878  0.5481  0.5481  0.4187  0.4187  0.6092  0.5431
  0.5431  0.5085  0.5085  0.3962  0.3962  0.3858  0.3858  0.3060  0.3060  0.3005
  0.3270  0.4450  0.4450  0.4514  0.4514  0.3859

  free energy =  -0.143206776857E+04  energy without entropy=  -0.143199724481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2190(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0643
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3772: real time    2.3774
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4510: real time    2.4699

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4437066E-04  (-0.8690577E-04)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8009127 magnetization 

  free energy =  -0.143206781294E+04  energy without entropy=  -0.143199723067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5682: real time    0.5685
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.28589-17228.63883-17152.54425     7.62518  -420.39915  -256.70301
  Hartree  2576.43653  2594.50050  2576.09342   -44.08108  -412.59823  -207.79422
  E(xc)   -3993.47696 -3992.41647 -3993.99165    -3.50714     3.25830    -2.09021
  Local    2232.16856  2340.81913  2295.67037    55.71767   831.25012   456.11094
  n-local -2687.39624 -2687.39624 -2687.39624     0.00000     0.00000     0.00000
  augment  1408.60879  1408.60879  1408.60879     0.00000     0.00000     0.00000
  Kinetic 10514.82993 10518.36145 10509.46922    -7.03123    -6.33850     8.86449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.74675   -21.79316   -19.72181     8.72341    -4.82747    -1.61200
  in kB     -12.60655   -15.48095   -14.00955     6.19674    -3.42923    -1.14510
  external pressure =      -14.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.60 kB
  Total+kin.     6.719       4.040       3.027       4.960      -1.316      -0.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06781294 eV

  energy  without entropy=    -1431.99723067  energy(sigma->0) =    -1432.04428551
 
 d Force =-0.1975232E+00[-0.333E+00,-0.616E-01]  d Energy =-0.1974501E+00-0.730E-04
 d Force = 0.3805340E+01[ 0.114E+01, 0.648E+01]  d Ewald  = 0.3807571E+01-0.223E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.067813  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.669126 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5275: real time    0.5967
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4630.36       4594.36

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4970: real time   15.7274


--------------------------------------- Iteration   2191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0615
    SETDIJ:  cpu time    0.0244: real time    0.0264
     EDDAV:  cpu time    3.7659: real time    3.7662
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9217

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2076835E+00  (-0.5455253E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8093700 magnetization 

  free energy =  -0.143186008503E+04  energy without entropy=  -0.143179596719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0916
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6232: real time    3.6237
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7725: real time    3.8114

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9563229E-02  (-0.1026835E-01)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8057183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.0690  1.9718  1.8953  1.8953  1.4561  1.4561  1.2608  1.2608  1.1212  1.1212
  0.9622  0.9622  0.9080  0.6087  0.6087  0.6775  0.6775  0.6821  0.3989  0.3989
  0.5122  0.5122  0.3975  0.3975  0.5398  0.4804  0.4804  0.4051  0.4051  0.3114
  0.3114  0.3243  0.3243  0.4492  0.4492  0.3923  0.3923  0.4249

  free energy =  -0.143186964826E+04  energy without entropy=  -0.143180608147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0840
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3899: real time    3.3908
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5280: real time    3.5708

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4608184E-03  (-0.6243451E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8062522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  1.9386  1.9386  1.9698  1.9698  1.4620  1.4620  1.2379  1.2379  1.1761  1.1761
  1.0303  0.9417  0.9417  0.6931  0.6805  0.6805  0.5924  0.5924  0.5526  0.5526
  0.4344  0.4344  0.2446  0.3796  0.3796  0.5383  0.4854  0.4854  0.4077  0.4077
  0.3035  0.3035  0.4517  0.4517  0.4241  0.3677  0.3677  0.3746  0.3561

  free energy =  -0.143187010908E+04  energy without entropy=  -0.143180632595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2191(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0738
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3488: real time    2.3490
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4256: real time    2.4504

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5489439E-04  (-0.7130750E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8062522 magnetization 

  free energy =  -0.143187016397E+04  energy without entropy=  -0.143180641108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17092.31799-17244.35424-17140.11802     7.05628  -428.38899  -255.64603
  Hartree  2574.62752  2586.32225  2583.51659   -44.92156  -417.24107  -209.40256
  E(xc)   -3993.58369 -3992.50633 -3994.25935    -3.75110     3.26261    -2.05668
  Local    2233.13446  2365.22978  2276.18782    57.52912   844.22563   457.19779
  n-local -2687.95370 -2687.95370 -2687.95370     0.00000     0.00000     0.00000
  augment  1408.58170  1408.58170  1408.58170     0.00000     0.00000     0.00000
  Kinetic 10515.74898 10518.86948 10509.97489    -7.07916    -7.08745     8.54574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.39421   -21.44254   -19.70155     8.83359    -5.22927    -1.36174
  in kB     -12.35612   -15.23188   -13.99516     6.27501    -3.71466    -0.96732
  external pressure =      -13.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.77 kB
  Total+kin.     6.895       4.218       3.187       4.819      -1.707      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.87016397 eV

  energy  without entropy=    -1431.80641108  energy(sigma->0) =    -1431.84891301
 
 d Force =-0.1976138E+00[-0.335E+00,-0.606E-01]  d Energy =-0.1976490E+00 0.352E-04
 d Force = 0.2319024E+01[-0.373E+00, 0.501E+01]  d Ewald  = 0.2321201E+01-0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.870164  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.471477 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5250: real time    0.6012
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4627.69       4595.48

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5634: real time   15.8693


--------------------------------------- Iteration   2192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8051: real time    3.8055
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9315: real time    3.9562

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2095294E+00  (-0.6393757E-02)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8145649 magnetization 

  free energy =  -0.143166057969E+04  energy without entropy=  -0.143160273865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0643
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6271: real time    3.6275
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7561: real time    3.7865

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1001483E-01  (-0.1071270E-01)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8097452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.0641  1.9897  1.9897  1.7736  1.4902  1.3487  1.3487  1.2232  1.1325  1.1325
  0.9517  0.7489  0.7489  0.7620  0.7620  0.5026  0.5026  0.6241  0.6241  0.5112
  0.5112  0.4273  0.4273  0.2935  0.2935  0.4107  0.4107  0.3131  0.3131  0.4635
  0.3926  0.3926  0.3706  0.4364  0.4112  0.4112

  free energy =  -0.143167059453E+04  energy without entropy=  -0.143161275607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4297: real time    3.4300
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5638: real time    3.5859

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4778052E-03  (-0.6471263E-03)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8102422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.0146  2.0146  2.0578  1.9169  1.4304  1.4304  1.2707  1.2707  1.1327  1.1327
  0.9818  0.8655  0.8655  0.7282  0.7282  0.5288  0.5288  0.5991  0.5514  0.5514
  0.4281  0.4281  0.2446  0.2446  0.3969  0.3969  0.3142  0.3142  0.4001  0.4001
  0.3811  0.3811  0.4615  0.4615  0.4313  0.4313  0.4905

  free energy =  -0.143167107233E+04  energy without entropy=  -0.143161329223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2192(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0627
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3733: real time    2.3736
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4452: real time    2.4634

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3818172E-04  (-0.7893013E-04)
 number of electron     896.0000238 magnetization 
 augmentation part      199.8102422 magnetization 

  free energy =  -0.143167111052E+04  energy without entropy=  -0.143161332504E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5562: real time    0.5566
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17092.52215-17259.30785-17125.74944     5.93370  -436.02412  -254.23636
  Hartree  2571.92165  2579.12617  2592.02317   -45.61733  -421.67917  -210.43588
  E(xc)   -3993.69420 -3992.60063 -3994.55996    -3.95135     3.24255    -2.00473
  Local    2236.26015  2387.88574  2253.66631    59.58562   856.77418   457.40532
  n-local -2688.59702 -2688.59702 -2688.59702     0.00000     0.00000     0.00000
  augment  1408.52241  1408.52241  1408.52241     0.00000     0.00000     0.00000
  Kinetic 10516.61572 10519.53188 10510.59082    -7.13919    -7.84752     8.08871
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.12491   -21.07078   -19.73518     8.81146    -5.53407    -1.18295
  in kB     -12.16482   -14.96780   -14.01905     6.25929    -3.93117    -0.84032
  external pressure =      -13.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.91 kB
  Total+kin.     6.970       4.425       3.336       4.632      -2.051      -0.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.67111052 eV

  energy  without entropy=    -1431.61332504  energy(sigma->0) =    -1431.65184869
 
 d Force =-0.1987179E+00[-0.337E+00,-0.604E-01]  d Energy =-0.1990535E+00 0.336E-03
 d Force = 0.7868694E+00[-0.192E+01, 0.349E+01]  d Ewald  = 0.7889623E+00-0.209E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.671111  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.272423 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5238: real time    0.5848
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4630.50       4594.36

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6357: real time   15.8559


--------------------------------------- Iteration   2193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7837: real time    3.7840
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9106: real time    3.9344

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2113083E+00  (-0.6716732E-02)
 number of electron     896.0000259 magnetization 
 augmentation part      199.8174565 magnetization 

  free energy =  -0.143145976405E+04  energy without entropy=  -0.143140708624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0621
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6226: real time    3.6230
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7798

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9965646E-02  (-0.1056686E-01)
 number of electron     896.0000259 magnetization 
 augmentation part      199.8173120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.0218  2.0218  2.1033  2.0141  1.5695  1.3156  1.3156  1.1698  1.1698  1.0848
  1.0848  0.9735  0.9735  0.7687  0.7687  0.6470  0.6470  0.5768  0.5768  0.4541
  0.4541  0.4194  0.4194  0.2953  0.2953  0.5595  0.3171  0.3171  0.4221  0.4221
  0.3866  0.3866  0.4787  0.4787  0.3779  0.4075  0.4399  0.4307  0.4307

  free energy =  -0.143146972969E+04  energy without entropy=  -0.143141752911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0629
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3680: real time    3.3683
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4979: real time    3.5269

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4754969E-03  (-0.6141213E-03)
 number of electron     896.0000259 magnetization 
 augmentation part      199.8156849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  1.9570  1.9570  1.7586  1.7586  1.3323  1.3323  1.4183  1.3692  1.0102  1.0102
  0.8848  0.8848  0.7275  0.7275  0.6385  0.6385  0.5011  0.5011  0.4362  0.4362
  0.5188  0.5188  0.2915  0.2915  0.4340  0.4340  0.3095  0.3095  0.5266  0.3684
  0.3684  0.4220  0.4220  0.4285  0.4123

  free energy =  -0.143147020519E+04  energy without entropy=  -0.143141763102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2193(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3477: real time    2.3480
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4101: real time    2.4397

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4749752E-04  (-0.7833684E-04)
 number of electron     896.0000259 magnetization 
 augmentation part      199.8156849 magnetization 

  free energy =  -0.143147025269E+04  energy without entropy=  -0.143141785929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5638: real time    0.5642
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.85896-17273.27397-17109.71195     4.13843  -443.26007  -252.45339
  Hartree  2568.70716  2572.86365  2602.04517   -46.05468  -426.18472  -210.77903
  E(xc)   -3993.80309 -3992.68564 -3994.87589    -4.10818     3.19637    -1.93292
  Local    2241.19715  2408.69284  2228.07628    61.85322   869.16495   456.60013
  n-local -2689.33871 -2689.33871 -2689.33871     0.00000     0.00000     0.00000
  augment  1408.45886  1408.45886  1408.45886     0.00000     0.00000     0.00000
  Kinetic 10517.47168 10520.31278 10511.31622    -7.18369    -8.57255     7.50245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.79739   -20.60166   -19.66149     8.64510    -5.65602    -1.06277
  in kB     -11.93216   -14.63456   -13.96670     6.14112    -4.01780    -0.75495
  external pressure =      -13.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.12 kB
  Total+kin.     7.046       4.719       3.584       4.394      -2.288      -0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.47025269 eV

  energy  without entropy=    -1431.41785929  energy(sigma->0) =    -1431.45278822
 
 d Force =-0.2003371E+00[-0.340E+00,-0.610E-01]  d Energy =-0.2008578E+00 0.521E-03
 d Force =-0.7366956E+00[-0.344E+01, 0.197E+01]  d Ewald  =-0.7347356E+00-0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.470253  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.071565 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5299: real time    0.5921
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4627.69       4591.83

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5223: real time   15.7730


--------------------------------------- Iteration   2194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0553
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8099: real time    3.8102
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9384: real time    3.9552

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2131674E+00  (-0.6465824E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.8254387 magnetization 

  free energy =  -0.143125703778E+04  energy without entropy=  -0.143120980091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6396: real time    3.6411
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.7949

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1040174E-01  (-0.1101484E-01)
 number of electron     896.0000108 magnetization 
 augmentation part      199.8230423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.0089  2.0089  1.8653  1.6006  1.4654  1.4654  1.2296  1.2296  1.1527  1.1527
  0.9612  0.9612  0.7627  0.7627  0.5604  0.5604  0.6531  0.6531  0.5994  0.5994
  0.4594  0.4594  0.4464  0.4464  0.3088  0.3088  0.2929  0.3244  0.3244  0.4999
  0.4999  0.3662  0.3662  0.4466  0.4466  0.4098  0.4098

  free energy =  -0.143126743952E+04  energy without entropy=  -0.143122035286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0598
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3996: real time    3.3998
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5364: real time    3.5545

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4839897E-03  (-0.6728420E-03)
 number of electron     896.0000108 magnetization 
 augmentation part      199.8236890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.0117  2.0117  1.8646  1.6652  1.4137  1.4137  1.2964  1.2964  1.1953  1.1953
  0.9462  0.9462  0.7859  0.7859  0.7104  0.7104  0.5977  0.5977  0.4848  0.4848
  0.4386  0.4386  0.5946  0.5946  0.3160  0.3160  0.4399  0.4399  0.2847  0.3246
  0.3246  0.3694  0.3694  0.4628  0.4215  0.4215  0.4173  0.4173

  free energy =  -0.143126792351E+04  energy without entropy=  -0.143122077682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2194(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3425: real time    2.3429
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4134: real time    2.4339

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4434354E-04  (-0.8480693E-04)
 number of electron     896.0000108 magnetization 
 augmentation part      199.8236890 magnetization 

  free energy =  -0.143126796785E+04  energy without entropy=  -0.143122072739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5652: real time    0.5653
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0637: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.29105-17286.02381-17092.33529     1.57381  -450.05442  -250.25758
  Hartree  2565.28737  2567.96656  2612.61770   -46.47023  -430.23579  -210.79265
  E(xc)   -3993.90707 -3992.75731 -3995.20036    -4.22115     3.12741    -1.83721
  Local    2247.69180  2427.04728  2200.77477    64.63335   880.83371   455.07762
  n-local -2690.17892 -2690.17892 -2690.17892     0.00000     0.00000     0.00000
  augment  1408.40686  1408.40686  1408.40686     0.00000     0.00000     0.00000
  Kinetic 10518.29490 10521.20913 10512.14901    -7.18545    -9.25546     6.77727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.32757   -19.96169   -19.39770     8.33031    -5.58454    -1.03256
  in kB     -11.59842   -14.17995   -13.77931     5.91751    -3.96703    -0.73348
  external pressure =      -13.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.44 kB
  Total+kin.     7.186       5.155       3.982       4.103      -2.410      -0.397


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.26796785 eV

  energy  without entropy=    -1431.22072739  energy(sigma->0) =    -1431.25222103
 
 d Force =-0.2019497E+00[-0.342E+00,-0.616E-01]  d Energy =-0.2022848E+00 0.335E-03
 d Force =-0.2196996E+01[-0.489E+01, 0.494E+00]  d Ewald  =-0.2195200E+01-0.180E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.267968  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.869280 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5295: real time    0.5990
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4624.45       4594.92

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6082: real time   15.8202


--------------------------------------- Iteration   2195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0651
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7478: real time    3.7481
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8777: real time    3.9033

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2129755E+00  (-0.5978375E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.8364475 magnetization 

  free energy =  -0.143105494804E+04  energy without entropy=  -0.143101274033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0724
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6571: real time    3.6574
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8241

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1006430E-01  (-0.1069232E-01)
 number of electron     895.9999918 magnetization 
 augmentation part      199.8310387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.0805  2.0805  1.7376  1.7376  1.4576  1.4576  1.2226  1.2226  0.8949  0.8949
  0.9915  0.9915  0.7227  0.7227  0.7019  0.5187  0.5187  0.5807  0.5807  0.5196
  0.5196  0.4543  0.4543  0.2857  0.2857  0.5105  0.2785  0.3225  0.3225  0.4318
  0.4318  0.4083  0.4083  0.3721  0.4187

  free energy =  -0.143106501234E+04  energy without entropy=  -0.143102316974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0733
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4559: real time    3.4562
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5864: real time    3.6238

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4550404E-03  (-0.6563792E-03)
 number of electron     895.9999918 magnetization 
 augmentation part      199.8331191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.0712  2.0712  1.7616  1.7616  1.4343  1.4343  1.2949  1.2949  1.0005  1.0005
  0.8468  0.8468  0.8187  0.8187  0.8183  0.5492  0.5492  0.5794  0.5794  0.5684
  0.5684  0.4623  0.4623  0.2891  0.2891  0.4751  0.4751  0.2842  0.3170  0.3170
  0.4272  0.4272  0.4006  0.4006  0.4033  0.3721

  free energy =  -0.143106546738E+04  energy without entropy=  -0.143102355017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2195(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3988: real time    2.3991
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4714: real time    2.4970

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5960102E-04  (-0.8841871E-04)
 number of electron     895.9999918 magnetization 
 augmentation part      199.8331191 magnetization 

  free energy =  -0.143106552698E+04  energy without entropy=  -0.143102380492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17099.78837-17297.32807-17073.99961    -1.82747  -456.36535  -247.59199
  Hartree  2561.26869  2564.21594  2623.72527   -46.71546  -434.09313  -210.15447
  E(xc)   -3994.01998 -3992.81862 -3995.53826    -4.29477     3.03092    -1.72015
  Local    2255.94231  2442.76161  2172.01512    67.80291   891.95180   452.42880
  n-local -2691.10326 -2691.10326 -2691.10326     0.00000     0.00000     0.00000
  augment  1408.33257  1408.33257  1408.33257     0.00000     0.00000     0.00000
  Kinetic 10519.13044 10522.16011 10513.09965    -7.07753    -9.85035     5.93827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.86907   -19.41119   -19.09999     7.88769    -5.32612    -1.09954
  in kB     -11.27272   -13.78890   -13.56783     5.60308    -3.78345    -0.78106
  external pressure =      -12.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.75 kB
  Total+kin.     7.285       5.551       4.416       3.774      -2.419      -0.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.06552698 eV

  energy  without entropy=    -1431.02380492  energy(sigma->0) =    -1431.05161963
 
 d Force =-0.2023168E+00[-0.343E+00,-0.617E-01]  d Energy =-0.2024409E+00 0.124E-03
 d Force =-0.3535306E+01[-0.620E+01,-0.869E+00]  d Ewald  =-0.3533748E+01-0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.065527  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.666840 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5356: real time    0.6104
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4622.77       4598.30

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6867: real time   15.9541


--------------------------------------- Iteration   2196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8147: real time    3.8150
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9454: real time    3.9715

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2096435E+00  (-0.5707629E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.8435665 magnetization 

  free energy =  -0.143085582387E+04  energy without entropy=  -0.143081950406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0698
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6458: real time    3.6461
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8111

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9452447E-02  (-0.1016006E-01)
 number of electron     895.9999911 magnetization 
 augmentation part      199.8390299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.0662  2.0662  1.8299  1.8299  1.4866  1.4866  1.2682  1.2682  1.1267  1.0221
  1.0221  0.8658  0.8658  0.8142  0.8142  0.6622  0.6622  0.5540  0.5540  0.5980
  0.5980  0.4586  0.4586  0.5240  0.2801  0.2801  0.2905  0.3103  0.4616  0.4616
  0.4034  0.4034  0.4418  0.4418  0.3667  0.3667  0.3973  0.4150

  free energy =  -0.143086527632E+04  energy without entropy=  -0.143082885419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4557: real time    3.4561
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5955: real time    3.6209

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4464058E-03  (-0.6181221E-03)
 number of electron     895.9999911 magnetization 
 augmentation part      199.8398237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.0668  2.0668  1.8851  1.7532  1.5070  1.5070  1.2814  1.2814  1.0418  1.0418
  0.9186  0.9186  0.9519  0.9519  0.6827  0.6827  0.7213  0.5866  0.5866  0.6128
  0.6128  0.4578  0.4578  0.5050  0.5050  0.2801  0.2816  0.4138  0.4138  0.3330
  0.3330  0.4567  0.4567  0.3762  0.3762  0.4469  0.3627  0.3627  0.3942

  free energy =  -0.143086572272E+04  energy without entropy=  -0.143082936607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2196(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0993
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    2.2604: real time    2.2623
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3221: real time    2.3898

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4889114E-04  (-0.7553374E-04)
 number of electron     895.9999911 magnetization 
 augmentation part      199.8398237 magnetization 

  free energy =  -0.143086577162E+04  energy without entropy=  -0.143082919757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0640: real time    0.0663
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17104.32907-17306.96518-17055.12766    -6.09596  -462.15688  -244.38064
  Hartree  2556.41033  2562.23783  2635.11474   -47.13096  -437.90014  -208.81616
  E(xc)   -3994.14602 -3992.87716 -3995.88456    -4.32525     2.90700    -1.58274
  Local    2266.19676  2455.04333  2142.47534    71.77403   902.63118   448.51612
  n-local -2692.02972 -2692.02972 -2692.02972     0.00000     0.00000     0.00000
  augment  1408.21366  1408.21366  1408.21366     0.00000     0.00000     0.00000
  Kinetic 10519.89873 10523.12418 10514.06578    -6.83271   -10.35859     5.01108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.41681   -18.88452   -18.80390     7.38915    -4.87744    -1.25234
  in kB     -10.95146   -13.41478   -13.35750     5.24894    -3.46473    -0.88961
  external pressure =      -12.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.05 kB
  Total+kin.     7.350       5.957       4.852       3.458      -2.311      -0.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.86577162 eV

  energy  without entropy=    -1430.82919757  energy(sigma->0) =    -1430.85358027
 
 d Force =-0.1997045E+00[-0.340E+00,-0.593E-01]  d Energy =-0.1997554E+00 0.509E-04
 d Force =-0.4695966E+01[-0.732E+01,-0.207E+01]  d Ewald  =-0.4694646E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1396


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.865772  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.467084 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5407: real time    0.6760
    FEWALD:  cpu time    0.0088: real time    0.0099

 real space projection operators:
  total allocation   :      36836.86 KBytes
  max/ min on nodes  :       4618.41       4595.34

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6092: real time   16.0086


--------------------------------------- Iteration   2197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0668
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8084: real time    3.8094
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9401: real time    3.9668

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2035392E+00  (-0.5929523E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.8501460 magnetization 

  free energy =  -0.143066218348E+04  energy without entropy=  -0.143063090895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0673
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6763: real time    3.6766
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8383

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9656406E-02  (-0.1032341E-01)
 number of electron     896.0000075 magnetization 
 augmentation part      199.8460475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.0363  2.0363  1.5335  1.5335  1.6288  1.6288  1.4320  1.1864  1.1864  0.9366
  0.9366  0.7230  0.7230  0.8182  0.8182  0.7939  0.5153  0.5153  0.6591  0.6591
  0.4722  0.4722  0.4938  0.4938  0.3134  0.3134  0.3109  0.3109  0.4005  0.4005
  0.3778  0.3778  0.3726  0.4484  0.4484  0.4081

  free energy =  -0.143067183989E+04  energy without entropy=  -0.143064064360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0684: real time    0.0943
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5067: real time    3.5070
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6695: real time    3.6963

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3961957E-03  (-0.6502135E-03)
 number of electron     896.0000075 magnetization 
 augmentation part      199.8470974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.1321  1.9052  1.9052  1.6536  1.5116  1.5116  1.3643  1.2190  1.2190  0.9176
  0.9176  0.8399  0.8399  0.7080  0.7080  0.7574  0.6980  0.6980  0.4870  0.4870
  0.4734  0.4734  0.4893  0.4893  0.5132  0.5132  0.4518  0.4518  0.4019  0.4019
  0.2926  0.2926  0.3516  0.3516  0.3028  0.3496  0.3703

  free energy =  -0.143067223609E+04  energy without entropy=  -0.143064138503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2197(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0760: real time    0.1388
    SETDIJ:  cpu time    0.0257: real time    0.0276
     EDDAV:  cpu time    2.3600: real time    2.3603
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4639: real time    2.5290

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3586918E-04  (-0.7845383E-04)
 number of electron     896.0000075 magnetization 
 augmentation part      199.8470974 magnetization 

  free energy =  -0.143067227195E+04  energy without entropy=  -0.143064141411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0667: real time    0.0669
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.89561-17314.72751-17036.17469   -11.22076  -467.39930  -240.53062
  Hartree  2550.96450  2561.26565  2646.66591   -47.15030  -441.15321  -206.55677
  E(xc)   -3994.28086 -3992.92989 -3996.23833    -4.31615     2.76299    -1.43070
  Local    2278.12689  2464.40590  2112.62372    75.90018   912.32637   442.89045
  n-local -2692.95185 -2692.95185 -2692.95185     0.00000     0.00000     0.00000
  augment  1408.05719  1408.05719  1408.05719     0.00000     0.00000     0.00000
  Kinetic 10520.61035 10524.08808 10515.08363    -6.42843   -10.79778     4.03395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.00087   -18.42391   -18.56589     6.78455    -4.26093    -1.59369
  in kB     -10.65599   -13.08757   -13.18843     4.81946    -3.02678    -1.13209
  external pressure =      -12.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.32 kB
  Total+kin.     7.365       6.345       5.244       3.115      -2.099      -1.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.67227195 eV

  energy  without entropy=    -1430.64141411  energy(sigma->0) =    -1430.66198601
 
 d Force =-0.1933696E+00[-0.334E+00,-0.529E-01]  d Energy =-0.1934997E+00 0.130E-03
 d Force =-0.5625295E+01[-0.821E+01,-0.305E+01]  d Ewald  =-0.5624282E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.672272  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.273585 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5371: real time    0.6009
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4620.23       4596.61

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.8652: real time   16.1889


--------------------------------------- Iteration   2198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7526: real time    3.7529
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8818: real time    3.9090

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1916949E+00  (-0.5665753E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8549444 magnetization 

  free energy =  -0.143048054122E+04  energy without entropy=  -0.143045534636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0806
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.6586: real time    3.6589
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8353

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8913491E-02  (-0.9656079E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8541336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.1430  1.9183  1.9183  1.5666  1.5666  1.5468  1.3214  1.3214  1.2403  1.0384
  0.9808  0.9808  0.9001  0.9001  0.5259  0.5259  0.6368  0.6368  0.6890  0.6890
  0.6239  0.6239  0.5002  0.5002  0.4481  0.4481  0.4879  0.4879  0.3147  0.3147
  0.2885  0.4441  0.3642  0.3642  0.3154  0.3852  0.3852  0.3646  0.3646

  free energy =  -0.143048945471E+04  energy without entropy=  -0.143046435855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0719
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4532: real time    3.4536
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5829: real time    3.6194

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3788804E-03  (-0.6014039E-03)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8537621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2797  1.9452  1.6212  1.6212  1.6576  1.4701  1.4701  1.1017  1.1017  0.9881
  0.9881  0.7416  0.7416  0.7241  0.6343  0.6343  0.4747  0.4747  0.5993  0.4648
  0.4648  0.5389  0.5389  0.3342  0.3342  0.4454  0.4454  0.4669  0.3087  0.3087
  0.3908  0.3908  0.3813  0.3813  0.3622

  free energy =  -0.143048983359E+04  energy without entropy=  -0.143046475667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2198(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3857: real time    2.3859
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4499: real time    2.4845

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4633061E-04  (-0.8455875E-04)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8537621 magnetization 

  free energy =  -0.143048987992E+04  energy without entropy=  -0.143046474935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.47370-17320.43260-17017.61652   -17.14545  -472.07034  -235.93767
  Hartree  2544.91180  2562.28179  2658.09259   -47.11003  -443.98475  -203.59965
  E(xc)   -3994.42144 -3992.97216 -3996.57650    -4.27629     2.60179    -1.26767
  Local    2291.81091  2469.71898  2083.37130    80.45342   921.12175   435.69014
  n-local -2693.84311 -2693.84311 -2693.84311     0.00000     0.00000     0.00000
  augment  1407.87970  1407.87970  1407.87970     0.00000     0.00000     0.00000
  Kinetic 10521.21281 10525.02142 10516.03983    -5.81531   -11.16108     3.07259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.55451   -17.97746   -18.28418     6.10634    -3.49263    -2.04226
  in kB     -10.33891   -12.77044   -12.98832     4.33769    -2.48102    -1.45074
  external pressure =      -12.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.60 kB
  Total+kin.     7.382       6.755       5.658       2.765      -1.788      -1.716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.48987992 eV

  energy  without entropy=    -1430.46474935  energy(sigma->0) =    -1430.48150307
 
 d Force =-0.1821842E+00[-0.322E+00,-0.426E-01]  d Energy =-0.1823920E+00 0.208E-03
 d Force =-0.6275744E+01[-0.880E+01,-0.376E+01]  d Ewald  =-0.6275053E+01-0.691E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.489880  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.091193 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5280: real time    0.6097
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4617.56       4591.27

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6671: real time   15.9629


--------------------------------------- Iteration   2199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0684
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7531: real time    3.7534
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8825: real time    3.9106

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1755875E+00  (-0.6105451E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8633649 magnetization 

  free energy =  -0.143031424605E+04  energy without entropy=  -0.143029512467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6477: real time    3.6480
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.8137

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9725248E-02  (-0.1041743E-01)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8631531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.2716  1.9505  1.7034  1.6316  1.6316  1.5225  1.5225  1.1655  1.1655  1.0201
  1.0201  0.8068  0.8068  0.6825  0.6825  0.7304  0.6455  0.6455  0.4128  0.4128
  0.5486  0.5486  0.4634  0.4634  0.5438  0.5438  0.4857  0.2988  0.2988  0.3435
  0.3435  0.4117  0.4117  0.3848  0.3848  0.3493  0.3816

  free energy =  -0.143032397130E+04  energy without entropy=  -0.143030489676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0769
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5144: real time    3.5147
       DOS:  cpu time    0.0018: real time    0.0044
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6412: real time    3.6878

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4534994E-03  (-0.6401347E-03)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8625284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1385  1.9272  1.8286  1.6418  1.6418  1.5061  1.5061  1.1093  1.1093  1.0577
  1.0577  0.9027  0.9027  0.7971  0.7971  0.4162  0.4162  0.6339  0.6339  0.6727
  0.5321  0.5321  0.4796  0.4796  0.5656  0.5656  0.2965  0.2965  0.2914  0.4578
  0.3694  0.3694  0.4128  0.4128  0.3812  0.3812  0.3445  0.3723

  free energy =  -0.143032442480E+04  energy without entropy=  -0.143030526101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2199(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0713
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    2.3084: real time    2.3086
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3714: real time    2.4080

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2045818E-04  (-0.7540251E-04)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8625284 magnetization 

  free energy =  -0.143032444526E+04  energy without entropy=  -0.143030533504E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0639: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.04599-17323.92812-16999.93701   -23.76628  -476.15643  -230.49384
  Hartree  2538.97644  2563.95635  2668.59180   -46.99192  -446.54746  -200.03560
  E(xc)   -3994.55917 -3992.98977 -3996.89273    -4.20813     2.43239    -1.09381
  Local    2306.39259  2472.19750  2055.92999    85.36757   929.14264   426.91474
  n-local -2694.73838 -2694.73838 -2694.73838     0.00000     0.00000     0.00000
  augment  1407.70848  1407.70848  1407.70848     0.00000     0.00000     0.00000
  Kinetic 10521.70462 10525.87155 10516.99500    -5.00915   -11.47231     2.14466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.19289   -17.55386   -17.97433     5.39208    -2.60117    -2.56385
  in kB     -10.08203   -12.46953   -12.76821     3.83031    -1.84776    -1.82125
  external pressure =      -11.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.86 kB
  Total+kin.     7.325       7.183       6.076       2.431      -1.394      -2.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.32444526 eV

  energy  without entropy=    -1430.30533504  energy(sigma->0) =    -1430.31807518
 
 d Force =-0.1650585E+00[-0.304E+00,-0.261E-01]  d Energy =-0.1654347E+00 0.376E-03
 d Force =-0.6612021E+01[-0.907E+01,-0.416E+01]  d Ewald  =-0.6611643E+01-0.378E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1507


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.324445  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.925758 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5394: real time    0.6076
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4620.66       4592.81

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6435: real time   16.0042


--------------------------------------- Iteration   2200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0691
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7898: real time    3.7901
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9197: real time    3.9482

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1499532E+00  (-0.4671527E-02)
 number of electron     896.0000408 magnetization 
 augmentation part      199.8737512 magnetization 

  free energy =  -0.143017447162E+04  energy without entropy=  -0.143016108682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0700
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6648: real time    3.6651
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8295

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8106052E-02  (-0.8908855E-02)
 number of electron     896.0000408 magnetization 
 augmentation part      199.8704855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.1252  1.8800  1.8800  1.5850  1.5850  1.3671  1.3671  1.1987  1.0323  1.0323
  0.9835  0.9835  0.6437  0.6437  0.7988  0.7159  0.7159  0.4771  0.4771  0.5138
  0.5138  0.4742  0.4742  0.4868  0.4868  0.3774  0.3774  0.2899  0.3320  0.3320
  0.4051  0.4051  0.3520  0.3520  0.3304

  free energy =  -0.143018257768E+04  energy without entropy=  -0.143016960589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5655: real time    3.6023

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3369866E-03  (-0.5517603E-03)
 number of electron     896.0000408 magnetization 
 augmentation part      199.8715681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.1093  1.9588  1.9588  1.5642  1.5642  1.3659  1.3659  1.2197  1.0253  1.0253
  1.0561  1.0561  0.6635  0.6635  0.7922  0.7350  0.7350  0.4786  0.4786  0.5212
  0.5212  0.4665  0.4665  0.4816  0.4816  0.3889  0.3889  0.3595  0.3595  0.2985
  0.2985  0.3907  0.3907  0.3191  0.3637  0.3466

  free energy =  -0.143018291466E+04  energy without entropy=  -0.143016978124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2200(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3261: real time    2.3263
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3968: real time    2.4216

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2766190E-04  (-0.6875782E-04)
 number of electron     896.0000408 magnetization 
 augmentation part      199.8715681 magnetization 

  free energy =  -0.143018294232E+04  energy without entropy=  -0.143016978726E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.58225-17325.10587-16983.61557   -30.93396  -479.65269  -224.09674
  Hartree  2532.15624  2567.41501  2678.40754   -46.93359  -448.50530  -195.56459
  E(xc)   -3994.68641 -3992.99410 -3997.17371    -4.11530     2.25650    -0.92083
  Local    2322.85163  2470.52344  2030.46883    90.67034   935.98688   416.13357
  n-local -2695.56293 -2695.56293 -2695.56293     0.00000     0.00000     0.00000
  augment  1407.55448  1407.55448  1407.55448     0.00000     0.00000     0.00000
  Kinetic 10522.08615 10526.71070 10517.85578    -4.00639   -11.71651     1.31203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.81457   -17.09076   -17.69706     4.68110    -1.63113    -3.13655
  in kB      -9.81329   -12.14056   -12.57125     3.32525    -1.15868    -2.22807
  external pressure =      -11.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.13 kB
  Total+kin.     7.271       7.673       6.449       2.134      -0.942      -2.699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.18294232 eV

  energy  without entropy=    -1430.16978726  energy(sigma->0) =    -1430.17855730
 
 d Force =-0.1411139E+00[-0.279E+00,-0.359E-02]  d Energy =-0.1415029E+00 0.389E-03
 d Force =-0.6607720E+01[-0.899E+01,-0.423E+01]  d Ewald  =-0.6607597E+01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.182942  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.784255 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5419: real time    0.6066
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4617.98       4597.17

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6393: real time   15.9036


--------------------------------------- Iteration   2201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7249: real time    3.7252
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8556: real time    3.8810

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1196576E+00  (-0.5007203E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.8815374 magnetization 

  free energy =  -0.143006325710E+04  energy without entropy=  -0.143005561650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6609: real time    3.6612
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7915: real time    3.8240

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8543980E-02  (-0.9269032E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.8809541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.0956  1.9413  1.9413  1.6300  1.5316  1.5316  1.3427  1.3427  1.1391  1.1391
  0.9939  0.9939  0.6808  0.6808  0.8090  0.7322  0.7322  0.4532  0.4532  0.5077
  0.5077  0.5379  0.5379  0.5150  0.5150  0.5325  0.2711  0.3737  0.3737  0.3308
  0.3308  0.4639  0.3952  0.3952  0.4056  0.4056  0.3667  0.3565

  free energy =  -0.143007180108E+04  energy without entropy=  -0.143006432965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0691
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4153: real time    3.4156
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5556: real time    3.5803

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3621002E-03  (-0.5785464E-03)
 number of electron     896.0000360 magnetization 
 augmentation part      199.8794596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.0036  2.0036  1.8747  1.8747  1.5618  1.5618  1.2438  1.2438  1.1277  1.1277
  1.0384  1.0384  0.7413  0.7413  0.8024  0.6333  0.6333  0.7262  0.7262  0.4046
  0.4046  0.4871  0.4871  0.5164  0.5164  0.3946  0.3946  0.2839  0.3227  0.3227
  0.4880  0.4880  0.3415  0.3656  0.3892  0.4059  0.4059  0.4504  0.4635

  free energy =  -0.143007216318E+04  energy without entropy=  -0.143006441300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2201(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0703
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3412: real time    2.3414
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4043: real time    2.4393

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2613271E-04  (-0.7853903E-04)
 number of electron     896.0000360 magnetization 
 augmentation part      199.8794596 magnetization 

  free energy =  -0.143007218931E+04  energy without entropy=  -0.143006462473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.03419-17323.90429-16969.11195   -38.46097  -482.56203  -216.65726
  Hartree  2525.00339  2572.20050  2686.90317   -46.70860  -449.92110  -190.40081
  E(xc)   -3994.80462 -3992.97505 -3997.40569    -4.00047     2.07910    -0.74699
  Local    2340.47580  2465.11593  2008.11253    95.98877   941.67205   403.50856
  n-local -2696.32927 -2696.32927 -2696.32927     0.00000     0.00000     0.00000
  augment  1407.42170  1407.42170  1407.42170     0.00000     0.00000     0.00000
  Kinetic 10522.35121 10527.47411 10518.55056    -2.83823   -11.89246     0.55645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.54746   -16.62785   -17.49042     3.98050    -0.62443    -3.74004
  in kB      -9.62355   -11.81173   -12.42447     2.82758    -0.44357    -2.65677
  external pressure =      -11.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      7.36 kB
  Total+kin.     7.136       8.196       6.747       1.872      -0.454      -3.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.07218931 eV

  energy  without entropy=    -1430.06462473  energy(sigma->0) =    -1430.06966778
 
 d Force =-0.1104129E+00[-0.247E+00, 0.266E-01]  d Energy =-0.1107530E+00 0.340E-03
 d Force =-0.6252581E+01[-0.856E+01,-0.395E+01]  d Ewald  =-0.6252656E+01 0.742E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.072189  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.673502 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5394: real time    0.6018
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4615.45       4597.31

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5631: real time   15.9719


--------------------------------------- Iteration   2202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7233: real time    3.7237
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8822

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8288903E-01  (-0.5910114E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.8881458 magnetization 

  free energy =  -0.142998927415E+04  energy without entropy=  -0.142998617771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0736
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6507: real time    3.6510
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8194

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9061178E-02  (-0.9834025E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.8879048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.2825  1.9510  1.8516  1.6652  1.6652  1.4004  1.4004  1.2638  1.1767  1.1767
  0.9469  0.8258  0.8258  0.7675  0.7675  0.4944  0.4944  0.6118  0.6118  0.5406
  0.5406  0.6012  0.2354  0.4500  0.4500  0.3874  0.3874  0.3306  0.3306  0.4852
  0.3204  0.3388  0.3779  0.3779  0.4280  0.4280

  free energy =  -0.142999833533E+04  energy without entropy=  -0.142999524508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0692
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.4168: real time    3.4171
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5455: real time    3.5791

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4446823E-03  (-0.6098033E-03)
 number of electron     896.0000349 magnetization 
 augmentation part      199.8870683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8128
  2.3000  1.9575  1.8481  1.7657  1.7657  1.4234  1.4234  1.1735  1.1735  1.1949
  0.8517  0.8517  0.8896  0.8329  0.8329  0.6504  0.6504  0.5001  0.5001  0.2444
  0.3908  0.3908  0.5355  0.5355  0.5550  0.5550  0.3358  0.3358  0.3748  0.3748
  0.4963  0.3303  0.3625  0.3625  0.4244  0.4244  0.4599

  free energy =  -0.142999878001E+04  energy without entropy=  -0.142999565550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2202(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0666
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3637: real time    2.3639
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4276: real time    2.4590

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4389848E-04  (-0.7826553E-04)
 number of electron     896.0000349 magnetization 
 augmentation part      199.8870683 magnetization 

  free energy =  -0.142999882391E+04  energy without entropy=  -0.142999571971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.32366-17320.31725-16956.85702   -46.12866  -484.89161  -208.11009
  Hartree  2517.66206  2578.23431  2693.72320   -46.15567  -450.73584  -184.78015
  E(xc)   -3994.91234 -3992.93180 -3997.59061    -3.86119     1.90155    -0.57174
  Local    2359.01259  2455.99961  1989.60896   101.01806   946.08456   389.30422
  n-local -2696.92132 -2696.92132 -2696.92132     0.00000     0.00000     0.00000
  augment  1407.30589  1407.30589  1407.30589     0.00000     0.00000     0.00000
  Kinetic 10522.44780 10528.07253 10519.04517    -1.58521   -11.97116    -0.13498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.36046   -16.18950   -17.31720     3.28733     0.38750    -4.29273
  in kB      -9.49071   -11.50034   -12.30142     2.33518     0.27526    -3.04938
  external pressure =      -11.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      7.56 kB
  Total+kin.     6.948       8.735       6.988       1.636       0.053      -3.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.99882391 eV

  energy  without entropy=    -1429.99571971  energy(sigma->0) =    -1429.99778917
 
 d Force =-0.7318792E-01[-0.209E+00, 0.625E-01]  d Energy =-0.7336540E-01 0.177E-03
 d Force =-0.5552203E+01[-0.779E+01,-0.332E+01]  d Ewald  =-0.5552309E+01 0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.998824  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.600136 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5438: real time    0.6075
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4616.44       4600.12

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5907: real time   15.8511


--------------------------------------- Iteration   2203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0685
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7293: real time    3.7296
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8603: real time    3.8876

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4135843E-01  (-0.7600544E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8940173 magnetization 

  free energy =  -0.142995742158E+04  energy without entropy=  -0.142995735874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1372
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6440: real time    3.6443
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8770

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1108906E-01  (-0.1180633E-01)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8938938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8181
  2.2553  1.9683  1.8659  1.8145  1.8145  1.4716  1.4716  1.2846  1.2846  1.1120
  1.0124  1.0124  0.9183  0.8287  0.8287  0.7100  0.7100  0.6356  0.6356  0.4872
  0.4872  0.5519  0.5519  0.4239  0.4239  0.2496  0.3736  0.3736  0.3228  0.3228
  0.4693  0.4693  0.3679  0.3679  0.3491  0.3598  0.4224  0.4224  0.4763

  free energy =  -0.142996851064E+04  energy without entropy=  -0.142996860378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4685: real time    3.4688
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5982: real time    3.6305

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5111048E-03  (-0.7145845E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8927432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8109
  2.0736  2.0375  1.8109  1.8109  1.6052  1.6052  1.4126  1.0248  1.0248  1.0219
  1.0219  0.8357  0.8357  0.7873  0.7873  0.6119  0.6119  0.5374  0.5374  0.3900
  0.3900  0.4656  0.4656  0.5170  0.5170  0.2939  0.2939  0.3324  0.3324  0.4168
  0.4168  0.4555  0.3818  0.3676  0.3516

  free energy =  -0.142996902175E+04  energy without entropy=  -0.142996923330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2203(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0717
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.3888: real time    2.3890
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.4531: real time    2.4898

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.7191532E-04  (-0.9442724E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.8927432 magnetization 

  free energy =  -0.142996909366E+04  energy without entropy=  -0.142996927492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5563: real time    0.5585
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.33696-17314.39263-16947.23627   -53.70038  -486.64890  -198.42196
  Hartree  2509.95369  2584.70812  2698.93130   -45.60808  -450.53668  -178.28261
  E(xc)   -3995.01209 -3992.86843 -3997.71971    -3.70198     1.72927    -0.40243
  Local    2378.38067  2443.96394  1975.17757   105.99232   948.76115   373.07145
  n-local -2697.33204 -2697.33204 -2697.33204     0.00000     0.00000     0.00000
  augment  1407.20738  1407.20738  1407.20738     0.00000     0.00000     0.00000
  Kinetic 10522.43697 10528.55733 10519.30732    -0.29351   -11.93777    -0.78150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.33388   -15.78780   -17.29593     2.68837     1.36705    -4.81705
  in kB      -9.47183   -11.21499   -12.28631     1.90970     0.97110    -3.42183
  external pressure =      -10.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.67 kB
  Total+kin.     6.656       9.277       7.087       1.479       0.560      -4.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.96909366 eV

  energy  without entropy=    -1429.96927492  energy(sigma->0) =    -1429.96915408
 
 d Force =-0.2951840E-01[-0.164E+00, 0.105E+00]  d Energy =-0.2973024E-01 0.212E-03
 d Force =-0.4532110E+01[-0.670E+01,-0.236E+01]  d Ewald  =-0.4532107E+01-0.310E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1185


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.969094  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.570406 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5300: real time    0.6012
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4619.11       4599.70

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.6366: real time   16.0290


--------------------------------------- Iteration   2204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0744
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7515: real time    3.7519
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8831: real time    3.9154

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7257896E-02  (-0.6674870E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8968385 magnetization 

  free energy =  -0.142997627964E+04  energy without entropy=  -0.142997775537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0764
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6282: real time    3.6285
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.8010

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1096806E-01  (-0.1179866E-01)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8952876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.1034  2.1034  1.9696  1.6786  1.6786  1.4841  1.4841  1.1403  1.1403  1.1181
  0.8142  0.8142  0.8754  0.8754  0.7604  0.7604  0.5215  0.5215  0.6505  0.4953
  0.4953  0.3543  0.3543  0.5288  0.5288  0.2947  0.3197  0.3197  0.3821  0.3821
  0.5071  0.4174  0.4174  0.4544  0.3441  0.3757  0.3757

  free energy =  -0.142998724770E+04  energy without entropy=  -0.142998863239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0827
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4514: real time    3.4518
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5915: real time    3.6292

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5465036E-03  (-0.7197393E-03)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8956525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1482  1.9798  1.9798  2.0102  1.6068  1.5288  1.5288  1.1551  1.1551  1.0804
  0.8159  0.8159  0.8746  0.8746  0.7684  0.7684  0.5468  0.5468  0.6534  0.5523
  0.5523  0.3360  0.3360  0.5254  0.5254  0.3925  0.3925  0.2840  0.3265  0.3265
  0.4403  0.4403  0.3902  0.3902  0.3481  0.4574  0.4321  0.3884

  free energy =  -0.142998779421E+04  energy without entropy=  -0.142998938763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2204(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3422: real time    2.3424
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4064: real time    2.4428

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5438248E-04  (-0.8964810E-04)
 number of electron     896.0000303 magnetization 
 augmentation part      199.8956525 magnetization 

  free energy =  -0.142998784859E+04  energy without entropy=  -0.142998931774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.91996-17306.23398-16940.57666   -60.93814  -487.83695  -187.59639
  Hartree  2501.90556  2593.05964  2702.08671   -45.04561  -449.82058  -171.42474
  E(xc)   -3995.09893 -3992.78480 -3997.78231    -3.52368     1.55992    -0.22994
  Local    2398.43784  2427.66208  1965.60567   110.71030   950.10715   355.45415
  n-local -2697.53257 -2697.53257 -2697.53257     0.00000     0.00000     0.00000
  augment  1407.12571  1407.12571  1407.12571     0.00000     0.00000     0.00000
  Kinetic 10522.27710 10528.87077 10519.27713     0.96996   -11.77273    -1.41837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.43672   -15.46463   -17.42780     2.17282     2.23682    -5.21529
  in kB      -9.54489   -10.98542   -12.37998     1.54348     1.58894    -3.70473
  external pressure =      -10.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.71 kB
  Total+kin.     6.286       9.792       7.038       1.386       1.018      -4.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.98784859 eV

  energy  without entropy=    -1429.98931774  energy(sigma->0) =    -1429.98833831
 
 d Force = 0.1899504E-01[-0.115E+00, 0.153E+00]  d Energy = 0.1875493E-01 0.240E-03
 d Force =-0.3235045E+01[-0.535E+01,-0.112E+01]  d Ewald  =-0.3234814E+01-0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.987849  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.589161 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5333: real time    0.6076
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4620.80       4598.30

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6145: real time   15.9126


--------------------------------------- Iteration   2205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0721
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7373: real time    3.7377
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0022: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.8665: real time    3.9053

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5779102E-01  (-0.6675413E-02)
 number of electron     896.0000274 magnetization 
 augmentation part      199.8961783 magnetization 

  free energy =  -0.143004558523E+04  energy without entropy=  -0.143004552678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0693
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6298: real time    3.6301
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7587: real time    3.7923

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1140951E-01  (-0.1203765E-01)
 number of electron     896.0000274 magnetization 
 augmentation part      199.8957788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.1479  2.0249  1.8932  1.8932  1.5661  1.5661  1.2708  1.1051  1.1051  0.8946
  0.8946  0.8735  0.8735  0.7484  0.7484  0.5845  0.5845  0.5120  0.5120  0.4523
  0.4523  0.4991  0.4991  0.2725  0.3821  0.3821  0.5140  0.3738  0.3738  0.4496
  0.4161  0.4161  0.3881  0.3406  0.3406

  free energy =  -0.143005699474E+04  energy without entropy=  -0.143005719374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6056: real time    3.6060
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7341: real time    3.7664

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4808863E-03  (-0.7628890E-03)
 number of electron     896.0000274 magnetization 
 augmentation part      199.8948208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1611  1.9963  1.9233  1.9233  1.6364  1.6075  1.1066  1.1066  1.1573  0.8627
  0.8627  0.8969  0.8969  0.9135  0.7545  0.5866  0.5866  0.5210  0.5210  0.4673
  0.4673  0.5294  0.4523  0.4523  0.2724  0.3760  0.3760  0.4617  0.4388  0.4388
  0.3829  0.3829  0.3333  0.3858  0.3858  0.3494

  free energy =  -0.143005747563E+04  energy without entropy=  -0.143005777373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2205(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0772
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3463: real time    2.3466
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4114: real time    2.4523

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2991692E-04  (-0.9699052E-04)
 number of electron     896.0000274 magnetization 
 augmentation part      199.8948208 magnetization 

  free energy =  -0.143005750555E+04  energy without entropy=  -0.143005787113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.87832-17295.98779-16937.13729   -67.62045  -488.45037  -175.67955
  Hartree  2494.03715  2601.84773  2703.20109   -44.28929  -448.07659  -164.27512
  E(xc)   -3995.17094 -3992.68033 -3997.78435    -3.32828     1.39986    -0.05856
  Local    2418.33930  2408.63565  1961.07744   114.86194   949.58190   336.61162
  n-local -2697.45153 -2697.45153 -2697.45153     0.00000     0.00000     0.00000
  augment  1407.07142  1407.07142  1407.07142     0.00000     0.00000     0.00000
  Kinetic 10521.95507 10528.98119 10518.97965     2.15102   -11.47689    -2.06915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.72932   -15.21513   -17.67506     1.77493     2.97790    -5.47077
  in kB      -9.75274   -10.80819   -12.55562     1.26084     2.11538    -3.88620
  external pressure =      -11.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.65 kB
  Total+kin.     5.802      10.279       6.866       1.373       1.419      -4.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.05750555 eV

  energy  without entropy=    -1430.05787113  energy(sigma->0) =    -1430.05762741
 
 d Force = 0.6997608E-01[-0.645E-01, 0.204E+00]  d Energy = 0.6965696E-01 0.319E-03
 d Force =-0.1727898E+01[-0.381E+01, 0.352E+00]  d Ewald  =-0.1727307E+01-0.591E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.057506  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.658818 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5351: real time    0.6034
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4621.92       4593.52

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.7325: real time   16.0305


--------------------------------------- Iteration   2206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0728
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7843: real time    3.7847
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9133: real time    3.9466

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1083565E+00  (-0.7837419E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8948893 magnetization 

  free energy =  -0.143016583214E+04  energy without entropy=  -0.143016271144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0718
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6051: real time    3.6055
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7365: real time    3.7721

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1175912E-01  (-0.1240843E-01)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8946030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1690  1.9597  1.9597  2.0130  1.6324  1.5345  1.2827  1.0979  1.0979  0.9304
  0.9304  0.9582  0.8428  0.8428  0.5528  0.5528  0.6887  0.6028  0.6028  0.5526
  0.5526  0.4784  0.4784  0.4904  0.4904  0.2693  0.2975  0.4713  0.3861  0.3861
  0.3755  0.3755  0.4126  0.4126  0.3445  0.4289  0.3891  0.3769

  free energy =  -0.143017759127E+04  energy without entropy=  -0.143017400974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0767
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.4209: real time    3.4212
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5525: real time    3.5940

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5357753E-03  (-0.7369202E-03)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8935083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1557  1.9736  1.9736  2.0216  1.6323  1.4866  1.3927  1.1318  1.1318  1.0149
  1.0149  0.8793  0.8793  0.7491  0.7491  0.6921  0.6921  0.5466  0.5466  0.5638
  0.5638  0.4829  0.4829  0.2530  0.4692  0.4692  0.3506  0.3506  0.4733  0.3030
  0.3970  0.3970  0.4171  0.4171  0.3393  0.3721  0.3721  0.4048  0.3798

  free energy =  -0.143017812704E+04  energy without entropy=  -0.143017481256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2206(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0697
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3789: real time    2.3791
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4511: real time    2.4763

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5693841E-04  (-0.8878331E-04)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8935083 magnetization 

  free energy =  -0.143017818398E+04  energy without entropy=  -0.143017481148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0637: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.97932-17283.83599-16937.10163   -73.55815  -488.47009  -162.75752
  Hartree  2485.97401  2611.17523  2702.03162   -43.39280  -445.59292  -156.49785
  E(xc)   -3995.21248 -3992.54775 -3997.71191    -3.11814     1.24761     0.10816
  Local    2438.30813  2386.95392  1962.05267   118.37400   947.42173   316.31013
  n-local -2697.12385 -2697.12385 -2697.12385     0.00000     0.00000     0.00000
  augment  1407.08521  1407.08521  1407.08521     0.00000     0.00000     0.00000
  Kinetic 10521.50417 10528.93730 10518.42861     3.20812   -11.02725    -2.73322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.07559   -14.98741   -17.97074     1.51303     3.57908    -5.57030
  in kB      -9.99871   -10.64643   -12.76566     1.07480     2.54243    -3.95691
  external pressure =      -11.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.56 kB
  Total+kin.     5.302      10.770       6.616       1.447       1.757      -4.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.17818398 eV

  energy  without entropy=    -1430.17481148  energy(sigma->0) =    -1430.17705981
 
 d Force = 0.1207701E+00[-0.143E-01, 0.256E+00]  d Energy = 0.1206784E+00 0.916E-04
 d Force =-0.8734376E-01[-0.215E+01, 0.197E+01]  d Ewald  =-0.8637947E-01-0.964E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1094


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.178184  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.779497 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5365: real time    0.5940
    FEWALD:  cpu time    0.0087: real time    0.0095

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4624.45       4596.19

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.6249: real time   15.9055


--------------------------------------- Iteration   2207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8290: real time    3.8294
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9592: real time    3.9871

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1546762E+00  (-0.9415579E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8914855 magnetization 

  free energy =  -0.143033280320E+04  energy without entropy=  -0.143032338413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6324: real time    3.6327
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7613: real time    3.7942

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1299506E-01  (-0.1363286E-01)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8884840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1998  2.0220  2.0220  1.8001  1.6369  1.3775  1.3775  1.0542  1.0542  0.9119
  0.9119  0.7454  0.7454  0.7715  0.7715  0.5797  0.5797  0.4442  0.4442  0.4944
  0.4944  0.2620  0.2620  0.3619  0.3619  0.5554  0.5554  0.4527  0.4527  0.5009
  0.3178  0.3440  0.3440  0.4338  0.4338  0.3902

  free energy =  -0.143034579826E+04  energy without entropy=  -0.143033666236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0696
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4978: real time    3.4982
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6349: real time    3.6631

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6266184E-03  (-0.7601903E-03)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8887480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1931  2.0043  2.0043  1.7526  1.6381  1.3863  1.3863  1.0611  1.0611  0.9713
  0.9713  0.7957  0.7957  0.7543  0.7543  0.5773  0.5773  0.5648  0.5648  0.4608
  0.4608  0.5606  0.4799  0.4799  0.5189  0.2628  0.2804  0.2804  0.3701  0.3701
  0.4272  0.4272  0.4282  0.3959  0.3959  0.3514  0.3514

  free energy =  -0.143034642488E+04  energy without entropy=  -0.143033728956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2207(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0821
    SETDIJ:  cpu time    0.0245: real time    0.0245
     EDDAV:  cpu time    2.3891: real time    2.3894
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4679: real time    2.4978

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6517389E-04  (-0.8633317E-04)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8887480 magnetization 

  free energy =  -0.143034649006E+04  energy without entropy=  -0.143033734823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5685: real time    0.5688
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.96799-17269.98245-16940.57059   -78.60945  -487.86421  -148.95149
  Hartree  2478.41670  2620.99414  2698.33697   -42.36678  -442.15562  -148.62240
  E(xc)   -3995.23092 -3992.39789 -3997.57660    -2.89368     1.10503     0.27363
  Local    2457.36666  2362.86386  1968.87016   121.16961   943.36309   295.25797
  n-local -2696.53259 -2696.53259 -2696.53259     0.00000     0.00000     0.00000
  augment  1407.14096  1407.14096  1407.14096     0.00000     0.00000     0.00000
  Kinetic 10520.88526 10528.72401 10517.63962     4.11038   -10.43645    -3.42311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.55339   -14.82145   -18.32354     1.41009     4.01184    -5.46540
  in kB     -10.33812   -10.52854   -13.01628     1.00167     2.84984    -3.88239
  external pressure =      -11.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      7.42 kB
  Total+kin.     4.736      11.234       6.281       1.618       2.014      -4.684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.34649006 eV

  energy  without entropy=    -1430.33734823  energy(sigma->0) =    -1430.34344278
 
 d Force = 0.1684713E+00[ 0.320E-01, 0.305E+00]  d Energy = 0.1683061E+00 0.165E-03
 d Force = 0.1602825E+01[-0.455E+00, 0.366E+01]  d Ewald  = 0.1604117E+01-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.346490  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.947803 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5162: real time    0.5743
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4626.84       4597.17

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   15.7723: real time   16.0540


--------------------------------------- Iteration   2208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1496
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7213: real time    3.7216
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8486: real time    3.9621

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1988706E+00  (-0.7173830E-02)
 number of electron     896.0000296 magnetization 
 augmentation part      199.8839057 magnetization 

  free energy =  -0.143054529544E+04  energy without entropy=  -0.143052962736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0681
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6204: real time    3.6207
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7502: real time    3.7831

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1066003E-01  (-0.1128210E-01)
 number of electron     896.0000296 magnetization 
 augmentation part      199.8795997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.2039  2.0356  2.0356  1.7389  1.6366  1.4022  1.4022  1.1473  1.1473  1.0292
  1.0292  0.8727  0.8727  0.5998  0.5998  0.7253  0.7253  0.6141  0.6141  0.4320
  0.4320  0.5448  0.5448  0.4985  0.4985  0.4619  0.4619  0.2690  0.2690  0.3680
  0.3680  0.4602  0.4602  0.4047  0.4047  0.3164  0.3164  0.3280  0.3771

  free energy =  -0.143055595548E+04  energy without entropy=  -0.143054035691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0670
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4289: real time    3.4292
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5681: real time    3.5932

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4918161E-03  (-0.6645614E-03)
 number of electron     896.0000296 magnetization 
 augmentation part      199.8807668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2589  1.9203  1.9203  1.7373  1.7373  1.1475  1.1475  1.0094  1.0094  0.9478
  0.9478  0.6739  0.6739  0.8126  0.5344  0.5344  0.6177  0.6177  0.4513  0.4513
  0.2511  0.2511  0.5583  0.4933  0.4933  0.3448  0.3448  0.4614  0.4614  0.3306
  0.4190  0.4190  0.3737  0.3737  0.4087

  free energy =  -0.143055644729E+04  energy without entropy=  -0.143054073806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2208(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0705
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3904: real time    2.3906
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4542: real time    2.4868

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5939730E-04  (-0.8015152E-04)
 number of electron     896.0000296 magnetization 
 augmentation part      199.8807668 magnetization 

  free energy =  -0.143055650669E+04  energy without entropy=  -0.143054080399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5559: real time    0.5563
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.57827-17254.63756-16947.56436   -82.68749  -486.58911  -134.41342
  Hartree  2470.87098  2631.17457  2692.45839   -41.25668  -437.89448  -140.63612
  E(xc)   -3995.23299 -3992.23437 -3997.38557    -2.65892     0.97130     0.43640
  Local    2475.75008  2336.64540  1981.16102   123.22190   937.49127   273.57207
  n-local -2695.72638 -2695.72638 -2695.72638     0.00000     0.00000     0.00000
  augment  1407.22601  1407.22601  1407.22601     0.00000     0.00000     0.00000
  Kinetic 10520.14544 10528.34527 10516.65460     4.83608    -9.72355    -4.12741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.17661   -14.83855   -18.80777     1.45489     4.25542    -5.16847
  in kB     -10.78083   -10.54069   -13.36025     1.03349     3.02287    -3.67146
  external pressure =      -11.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.16 kB
  Total+kin.     4.093      11.582       5.809       1.875       2.173      -4.514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.55650669 eV

  energy  without entropy=    -1430.54080399  energy(sigma->0) =    -1430.55127246
 
 d Force = 0.2101680E+00[ 0.718E-01, 0.348E+00]  d Energy = 0.2100166E+00 0.151E-03
 d Force = 0.3257815E+01[ 0.119E+01, 0.533E+01]  d Ewald  = 0.3259301E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.556507  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.157819 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5222: real time    0.5794
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4629.09       4597.03

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5618: real time   15.9027


--------------------------------------- Iteration   2209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0723
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7213: real time    3.7217
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8494: real time    3.8834

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2325223E+00  (-0.6547416E-02)
 number of electron     896.0000248 magnetization 
 augmentation part      199.8742427 magnetization 

  free energy =  -0.143078896962E+04  energy without entropy=  -0.143076681456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0757
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6182: real time    3.6186
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7488: real time    3.7890

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1035756E-01  (-0.1094251E-01)
 number of electron     896.0000248 magnetization 
 augmentation part      199.8695584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.2192  1.9732  1.9732  1.7826  1.7826  1.1917  1.1917  1.0111  1.0111  0.9576
  0.9576  0.6728  0.6728  0.5400  0.5400  0.6920  0.6920  0.7364  0.6601  0.5551
  0.5551  0.4514  0.4514  0.2673  0.2673  0.4843  0.4677  0.4677  0.3497  0.3497
  0.4081  0.4081  0.3070  0.3673  0.3673  0.4101  0.3700

  free energy =  -0.143079932718E+04  energy without entropy=  -0.143077736218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0710
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3448: real time    3.3451
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.4760: real time    3.5122

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4625153E-03  (-0.6093526E-03)
 number of electron     896.0000248 magnetization 
 augmentation part      199.8715107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.2344  1.9822  1.9822  1.7707  1.7707  1.2247  1.2247  1.0553  1.0553  1.0141
  1.0141  0.6670  0.6670  0.7356  0.7356  0.5534  0.5534  0.6996  0.6996  0.5978
  0.5978  0.4214  0.4214  0.3551  0.3551  0.2672  0.2672  0.4494  0.4494  0.5068
  0.3019  0.4475  0.4475  0.3656  0.3656  0.3850  0.3850  0.3973

  free energy =  -0.143079978970E+04  energy without entropy=  -0.143077783368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2209(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3172: real time    2.3175
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3812: real time    2.4158

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5702824E-04  (-0.7157482E-04)
 number of electron     896.0000248 magnetization 
 augmentation part      199.8715107 magnetization 

  free energy =  -0.143079984673E+04  energy without entropy=  -0.143077783648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.2038: real time    0.2039
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.55401-17238.01021-16958.02022   -85.76074  -484.59493  -119.31520
  Hartree  2464.00521  2641.80769  2684.36767   -40.07526  -432.78269  -132.53586
  E(xc)   -3995.21535 -3992.06288 -3997.14294    -2.42161     0.85072     0.59101
  Local    2492.65542  2308.54396  1999.02160   124.47633   929.79712   251.38919
  n-local -2694.74498 -2694.74498 -2694.74498     0.00000     0.00000     0.00000
  augment  1407.33844  1407.33844  1407.33844     0.00000     0.00000     0.00000
  Kinetic 10519.31008 10527.84516 10515.52381     5.40746    -8.92016    -4.82247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.83667   -14.91429   -19.28810     1.62618     4.35006    -4.69333
  in kB     -11.24971   -10.59449   -13.70146     1.15517     3.09010    -3.33394
  external pressure =      -11.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.88 kB
  Total+kin.     3.453      11.897       5.297       2.200       2.259      -4.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.79984673 eV

  energy  without entropy=    -1430.77783648  energy(sigma->0) =    -1430.79250998
 
 d Force = 0.2433024E+00[ 0.102E+00, 0.384E+00]  d Energy = 0.2433400E+00-0.376E-04
 d Force = 0.4803345E+01[ 0.270E+01, 0.690E+01]  d Ewald  = 0.4804837E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.799847  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.401159 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5336: real time    0.6026
    FEWALD:  cpu time    0.0085: real time    0.0090

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4625.16       4598.58

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.4322: real time   15.7194


--------------------------------------- Iteration   2210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0740
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7446: real time    3.7449
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8742: real time    3.9086

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2551678E+00  (-0.6864755E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.8641289 magnetization 

  free energy =  -0.143105495754E+04  energy without entropy=  -0.143102775810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6218: real time    3.6221
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.7608: real time    3.7907

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1037663E-01  (-0.1097955E-01)
 number of electron     896.0000059 magnetization 
 augmentation part      199.8587011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.0483  1.9478  1.9478  1.7970  1.7970  1.3434  1.0206  1.0206  0.9823  0.8746
  0.8746  0.7981  0.7018  0.7018  0.5088  0.5088  0.5844  0.5844  0.5889  0.5889
  0.4730  0.4730  0.5092  0.4345  0.4345  0.3375  0.3375  0.2943  0.2943  0.3294
  0.3294  0.4196  0.4049  0.4049  0.3352

  free energy =  -0.143106533418E+04  energy without entropy=  -0.143103820809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0893
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3966: real time    3.3969
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5261: real time    3.5822

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4943869E-03  (-0.6302542E-03)
 number of electron     896.0000059 magnetization 
 augmentation part      199.8597564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1016  1.9411  1.9336  1.9336  1.6957  1.3428  1.0619  1.0619  1.0101  0.8850
  0.8850  0.7409  0.7409  0.7822  0.5577  0.5577  0.5548  0.5548  0.6260  0.6260
  0.4788  0.4788  0.5225  0.4228  0.4228  0.4368  0.4368  0.2788  0.2788  0.3408
  0.3408  0.3376  0.3376  0.3899  0.3899  0.3271

  free energy =  -0.143106582856E+04  energy without entropy=  -0.143103867055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2210(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3426: real time    2.3434
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4143: real time    2.4414

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5359198E-04  (-0.7361799E-04)
 number of electron     896.0000059 magnetization 
 augmentation part      199.8597564 magnetization 

  free energy =  -0.143106588215E+04  energy without entropy=  -0.143103875444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5604: real time    0.5611
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.66317-17220.30350-16971.79770   -87.85034  -481.83224  -103.83987
  Hartree  2457.69336  2652.49767  2674.42870   -38.87611  -426.83864  -124.38305
  E(xc)   -3995.17928 -3991.89058 -3996.85417    -2.18535     0.74044     0.73651
  Local    2508.06557  2279.19125  2021.96728   124.99281   920.28478   228.90041
  n-local -2693.66928 -2693.66928 -2693.66928     0.00000     0.00000     0.00000
  augment  1407.48186  1407.48186  1407.48186     0.00000     0.00000     0.00000
  Kinetic 10518.40698 10527.24801 10514.29662     5.84147    -8.05976    -5.48854
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.49544   -15.07606   -19.77816     1.92248     4.29458    -4.07453
  in kB     -11.71767   -10.70940   -14.04958     1.36565     3.05069    -2.89438
  external pressure =      -12.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.58 kB
  Total+kin.     2.840      12.157       4.738       2.590       2.266      -3.833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.06588215 eV

  energy  without entropy=    -1431.03875444  energy(sigma->0) =    -1431.05683958
 
 d Force = 0.2660808E+00[ 0.123E+00, 0.410E+00]  d Energy = 0.2660354E+00 0.454E-04
 d Force = 0.6178743E+01[ 0.404E+01, 0.832E+01]  d Ewald  = 0.6180063E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1263


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.065882  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.667195 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5243: real time    0.6109
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4624.45       4597.17

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.989
     LOOP+:  cpu time   15.5122: real time   15.8525


--------------------------------------- Iteration   2211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7904: real time    3.7908
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9193: real time    3.9453

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2666590E+00  (-0.7257694E-02)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8530851 magnetization 

  free energy =  -0.143133248756E+04  energy without entropy=  -0.143130192968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0682
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6008: real time    3.6011
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7320: real time    3.7640

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1068855E-01  (-0.1128087E-01)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8466873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1623  1.9743  1.9580  1.9580  1.4775  1.4775  1.1262  1.0965  1.0965  0.9878
  0.9878  0.8708  0.8708  0.6913  0.6913  0.5062  0.5062  0.6191  0.6191  0.5835
  0.5835  0.4536  0.4536  0.5506  0.2562  0.2562  0.4251  0.4251  0.4376  0.4376
  0.3095  0.3095  0.3937  0.3937  0.3421  0.3421  0.3750  0.3365

  free energy =  -0.143134317611E+04  energy without entropy=  -0.143131240932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0668
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4795: real time    3.4816
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.6103: real time    3.6445

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5298932E-03  (-0.6264566E-03)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8479391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.2138  1.9698  1.9538  1.9538  1.5184  1.2858  1.2858  1.0816  1.0816  1.0309
  1.0309  0.8496  0.8496  0.7037  0.7037  0.5415  0.5415  0.6151  0.6151  0.6242
  0.6242  0.4364  0.4364  0.2909  0.2909  0.2502  0.2502  0.4637  0.4637  0.4997
  0.4997  0.4334  0.4334  0.3880  0.3880  0.3440  0.3440  0.3737  0.3345

  free energy =  -0.143134370600E+04  energy without entropy=  -0.143131311881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2211(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0732
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3183: real time    2.3185
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3916: real time    2.4195

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5301912E-04  (-0.6811500E-04)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8479391 magnetization 

  free energy =  -0.143134375902E+04  energy without entropy=  -0.143131309169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0379: real time    0.0378
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.71479-17201.71058-16988.68525   -89.02000  -478.26073   -88.17537
  Hartree  2452.17197  2663.24297  2662.35305   -37.57515  -420.09755  -116.19689
  E(xc)   -3995.13599 -3991.73052 -3996.53944    -1.95245     0.64001     0.87043
  Local    2521.52636  2248.78387  2050.03330   124.70357   909.02081   206.25745
  n-local -2692.48413 -2692.48413 -2692.48413     0.00000     0.00000     0.00000
  augment  1407.62134  1407.62134  1407.62134     0.00000     0.00000     0.00000
  Kinetic 10517.45176 10526.54661 10513.02487     6.16371    -7.18324    -6.10166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.19496   -15.36192   -20.30775     2.31968     4.11930    -3.34605
  in kB     -12.21458   -10.91246   -14.42577     1.64780     2.92618    -2.37689
  external pressure =      -12.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.22 kB
  Total+kin.     2.223      12.333       4.114       3.027       2.211      -3.368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.34375902 eV

  energy  without entropy=    -1431.31309169  energy(sigma->0) =    -1431.33353658
 
 d Force = 0.2781153E+00[ 0.132E+00, 0.424E+00]  d Energy = 0.2778769E+00 0.238E-03
 d Force = 0.7345033E+01[ 0.516E+01, 0.953E+01]  d Ewald  = 0.7345999E+01-0.966E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.343759  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.945072 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5415: real time    0.6120
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4626.84       4595.77

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.6250: real time   15.8951


--------------------------------------- Iteration   2212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0680
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7565: real time    3.7568
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9147

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2683579E+00  (-0.6626923E-02)
 number of electron     895.9999680 magnetization 
 augmentation part      199.8377932 magnetization 

  free energy =  -0.143161206390E+04  energy without entropy=  -0.143157936839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5993: real time    3.5996
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7292: real time    3.7629

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1082288E-01  (-0.1143099E-01)
 number of electron     895.9999680 magnetization 
 augmentation part      199.8366295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  2.2051  1.9436  1.9272  1.9272  1.4023  1.4023  1.0466  1.0466  1.0913  0.9868
  0.9868  0.8216  0.8216  0.6518  0.6518  0.5625  0.5625  0.6185  0.2174  0.4376
  0.4376  0.4059  0.4059  0.2646  0.2646  0.2796  0.3367  0.3367  0.4633  0.4633
  0.3276  0.4398  0.4398  0.3987  0.3987  0.4239

  free energy =  -0.143162288679E+04  energy without entropy=  -0.143159028296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0771
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4430: real time    3.4433
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5865: real time    3.6153

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5210491E-03  (-0.6529520E-03)
 number of electron     895.9999680 magnetization 
 augmentation part      199.8353053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.1971  1.9646  1.9646  1.9275  1.4162  1.4162  1.1120  1.1120  1.0692  0.9772
  0.9772  0.8694  0.8694  0.6570  0.6570  0.5613  0.5613  0.6090  0.2116  0.2705
  0.2705  0.4223  0.4223  0.4600  0.4600  0.2810  0.3508  0.3508  0.4726  0.4726
  0.3210  0.3672  0.3672  0.4335  0.4335  0.4172  0.3920

  free energy =  -0.143162340784E+04  energy without entropy=  -0.143159079463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2212(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0707
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3410: real time    2.3413
       DOS:  cpu time    0.0017: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.4159: real time    2.4439

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5443294E-04  (-0.7393247E-04)
 number of electron     895.9999680 magnetization 
 augmentation part      199.8353053 magnetization 

  free energy =  -0.143162346227E+04  energy without entropy=  -0.143159088966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2009: real time    0.2010
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.56426-17182.42123-17008.40728   -89.36466  -473.85425   -72.50588
  Hartree  2447.30888  2673.72691  2648.90876   -36.39982  -412.72812  -108.12168
  E(xc)   -3995.07591 -3991.57394 -3996.19341    -1.72641     0.55206     0.98855
  Local    2533.15406  2217.93185  2082.22134   123.91514   896.22715   183.73978
  n-local -2691.28091 -2691.28091 -2691.28091     0.00000     0.00000     0.00000
  augment  1407.78327  1407.78327  1407.78327     0.00000     0.00000     0.00000
  Kinetic 10516.47951 10525.77289 10511.79595     6.40280    -6.34273    -6.64104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.82684   -15.69263   -20.80377     2.82705     3.85411    -2.54027
  in kB     -12.66344   -11.14739   -14.77813     2.00822     2.73780    -1.80450
  external pressure =      -12.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      5.88 kB
  Total+kin.     1.678      12.478       3.482       3.518       2.109      -2.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.62346227 eV

  energy  without entropy=    -1431.59088966  energy(sigma->0) =    -1431.61260473
 
 d Force = 0.2800726E+00[ 0.132E+00, 0.428E+00]  d Energy = 0.2797032E+00 0.369E-03
 d Force = 0.8281887E+01[ 0.606E+01, 0.105E+02]  d Ewald  = 0.8282338E+01-0.451E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.623462  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.224775 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5351: real time    0.6001
    FEWALD:  cpu time    0.0091: real time    0.0093

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4629.23       4597.88

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5746: real time   16.2335


--------------------------------------- Iteration   2213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0634
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.8284: real time    3.8287
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9547: real time    3.9846

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2631595E+00  (-0.5418840E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.8294637 magnetization 

  free energy =  -0.143188656733E+04  energy without entropy=  -0.143185338441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0683: real time    0.1084
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6650: real time    3.6654
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8279: real time    3.8654

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9647448E-02  (-0.1023433E-01)
 number of electron     895.9999674 magnetization 
 augmentation part      199.8252136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.1992  1.9822  1.9510  1.9510  1.4387  1.4387  1.1167  1.1167  0.9510  0.9510
  1.0686  0.9985  0.9985  0.7438  0.7438  0.6593  0.6593  0.1714  0.5865  0.4872
  0.4872  0.5195  0.5195  0.4363  0.4363  0.2464  0.3041  0.3041  0.2761  0.4076
  0.4076  0.3828  0.3828  0.4469  0.4307  0.4307  0.3451  0.3451  0.3709

  free energy =  -0.143189621478E+04  energy without entropy=  -0.143186311058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0624
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4573: real time    3.4577
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5876: real time    3.6159

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4385220E-03  (-0.5457483E-03)
 number of electron     895.9999674 magnetization 
 augmentation part      199.8257058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  2.0203  2.0203  1.9553  1.5073  1.1077  1.1077  1.1168  1.1168  1.1184  0.9066
  0.9066  0.7484  0.7484  0.0679  0.6916  0.6916  0.5780  0.4493  0.4493  0.5469
  0.5469  0.5203  0.5203  0.4581  0.4581  0.2739  0.2739  0.4423  0.3489  0.3489
  0.3743  0.3743  0.4042  0.4042  0.3379

  free energy =  -0.143189665330E+04  energy without entropy=  -0.143186329957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2213(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0743
    SETDIJ:  cpu time    0.0267: real time    0.0272
     EDDAV:  cpu time    2.2557: real time    2.2560
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3216: real time    2.3597

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3588468E-04  (-0.6362130E-04)
 number of electron     895.9999674 magnetization 
 augmentation part      199.8257058 magnetization 

  free energy =  -0.143189668918E+04  energy without entropy=  -0.143186333556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.11921-17162.62996-17030.63317   -88.99938  -468.60889   -57.01030
  Hartree  2443.41934  2683.67354  2634.07275   -35.28998  -404.73582  -100.16259
  E(xc)   -3994.99763 -3991.42488 -3995.82088    -1.51009     0.47392     1.09038
  Local    2542.55130  2187.16217  2118.22193   122.61802   881.94271   161.47465
  n-local -2690.08774 -2690.08774 -2690.08774     0.00000     0.00000     0.00000
  augment  1407.96883  1407.96883  1407.96883     0.00000     0.00000     0.00000
  Kinetic 10515.50606 10524.94389 10510.65912     6.59004    -5.56087    -7.10156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.39053   -16.02563   -21.25064     3.40861     3.51105    -1.70943
  in kB     -13.06387   -11.38394   -15.09556     2.42133     2.49410    -1.21430
  external pressure =      -13.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      5.56 kB
  Total+kin.     1.202      12.620       2.859       4.037       1.962      -2.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.89668918 eV

  energy  without entropy=    -1431.86333556  energy(sigma->0) =    -1431.88557131
 
 d Force = 0.2735563E+00[ 0.124E+00, 0.423E+00]  d Energy = 0.2732269E+00 0.329E-03
 d Force = 0.8989199E+01[ 0.672E+01, 0.113E+02]  d Ewald  = 0.8989090E+01 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1736


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.896689  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.498002 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5409: real time    0.6507
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4628.11       4596.05

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6602: real time   16.0439


--------------------------------------- Iteration   2214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0641
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8103: real time    3.8106
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9365: real time    3.9637

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2504679E+00  (-0.5716916E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8175286 magnetization 

  free energy =  -0.143214712122E+04  energy without entropy=  -0.143211359910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6695: real time    3.6698
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8090: real time    3.8317

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1012871E-01  (-0.1071511E-01)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8137477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7492
  2.0451  2.0451  1.9114  1.4750  1.4153  1.4153  1.1538  1.1538  0.9898  0.9898
  0.9825  0.7014  0.7014  0.7301  0.7301  0.0754  0.6191  0.6191  0.4788  0.4788
  0.6060  0.5267  0.5267  0.2511  0.4784  0.4784  0.2983  0.3494  0.3494  0.4132
  0.4132  0.3192  0.3712  0.3712  0.4301  0.4301  0.3949

  free energy =  -0.143215724993E+04  energy without entropy=  -0.143212375208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0701
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4292: real time    3.4295
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5699: real time    3.5949

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4292842E-03  (-0.5585816E-03)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8153578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  2.0296  2.0296  1.9132  1.4580  1.4580  1.4411  1.1880  1.1880  1.0016  1.0016
  0.9775  0.7853  0.7853  0.7239  0.7239  0.0924  0.5617  0.5617  0.6269  0.6269
  0.4617  0.4617  0.5909  0.5909  0.4479  0.4479  0.2721  0.2775  0.3341  0.3341
  0.4193  0.4193  0.3184  0.3754  0.3754  0.4463  0.4463  0.3822

  free energy =  -0.143215767922E+04  energy without entropy=  -0.143212414823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2214(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0631
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2513: real time    2.2516
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3233: real time    2.3426

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2747840E-04  (-0.6136129E-04)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8153578 magnetization 

  free energy =  -0.143215770670E+04  energy without entropy=  -0.143212422287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.33637-17142.54441-17054.98216   -88.04948  -462.54395   -41.85947
  Hartree  2440.33613  2693.75533  2618.45133   -34.13533  -396.52724   -92.32962
  E(xc)   -3994.90136 -3991.28890 -3995.43323    -1.30656     0.40226     1.17729
  Local    2550.07134  2156.16243  2157.14708   120.79749   866.64517   139.60958
  n-local -2688.95121 -2688.95121 -2688.95121     0.00000     0.00000     0.00000
  augment  1408.18693  1408.18693  1408.18693     0.00000     0.00000     0.00000
  Kinetic 10514.45136 10524.00798 10509.62352     6.74592    -4.84805    -7.47994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.77466   -16.30333   -21.58921     4.05204     3.12818    -0.88217
  in kB     -13.33673   -11.58120   -15.33607     2.87840     2.22213    -0.62666
  external pressure =      -13.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      5.32 kB
  Total+kin.     0.871      12.797       2.294       4.576       1.793      -1.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.15770670 eV

  energy  without entropy=    -1432.12422287  energy(sigma->0) =    -1432.14654542
 
 d Force = 0.2611358E+00[ 0.111E+00, 0.411E+00]  d Energy = 0.2610175E+00 0.118E-03
 d Force = 0.9481114E+01[ 0.717E+01, 0.118E+02]  d Ewald  = 0.9480400E+01 0.714E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.157707  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.759019 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5270: real time    0.5962
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4620.94       4594.50

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5900: real time   15.8222


--------------------------------------- Iteration   2215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0612
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7523: real time    3.7526
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    3.8802: real time    3.9065

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2370650E+00  (-0.4628497E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8107275 magnetization 

  free energy =  -0.143239474423E+04  energy without entropy=  -0.143236110959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0783
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.6600: real time    3.6607
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8332

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8557988E-02  (-0.9315194E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8036122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  1.9758  1.9758  1.6758  1.5897  1.5897  1.3322  1.3322  1.1747  1.1747  0.8788
  0.8788  0.8200  0.8200  0.1350  0.6579  0.6579  0.4604  0.4604  0.5753  0.5753
  0.2575  0.4766  0.4766  0.3213  0.3213  0.3604  0.3604  0.4361  0.4361  0.4825
  0.4825  0.4029  0.4029  0.4240  0.3575

  free energy =  -0.143240330222E+04  energy without entropy=  -0.143236965522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5645: real time    3.5648
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6960: real time    3.7229

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3483946E-03  (-0.5747535E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8050223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.0350  2.0350  1.7825  1.5345  1.5345  1.4103  1.4103  1.1567  1.1567  0.8853
  0.8853  0.8173  0.8173  0.1359  0.6515  0.6515  0.5950  0.5950  0.4684  0.4684
  0.5273  0.5273  0.4683  0.4683  0.2513  0.3482  0.3482  0.3161  0.3161  0.4295
  0.4295  0.4770  0.3373  0.4081  0.4081  0.4323

  free energy =  -0.143240365061E+04  energy without entropy=  -0.143236982379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2215(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3655: real time    2.3658
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4319: real time    2.4593

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.3358666E-04  (-0.8006227E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.8050223 magnetization 

  free energy =  -0.143240361703E+04  energy without entropy=  -0.143236987435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.21789-17122.39018-17081.03215   -86.64088  -455.70480   -27.21383
  Hartree  2438.39002  2702.51741  2601.45989   -33.34330  -387.75158   -84.84516
  E(xc)   -3994.80958 -3991.18633 -3995.05410    -1.12086     0.33594     1.24467
  Local    2555.00473  2126.31784  2198.90889   118.93896   850.06927   118.44701
  n-local -2687.84668 -2687.84668 -2687.84668     0.00000     0.00000     0.00000
  augment  1408.34533  1408.34533  1408.34533     0.00000     0.00000     0.00000
  Kinetic 10513.35464 10523.00483 10508.75078     6.88510    -4.21630    -7.76158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.41090   -16.86926   -22.09950     4.71903     2.73254    -0.12890
  in kB     -13.78869   -11.98322   -15.69856     3.35220     1.94108    -0.09156
  external pressure =      -13.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.91 kB
  Total+kin.     0.380      12.762       1.593       5.107       1.617      -1.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.40361703 eV

  energy  without entropy=    -1432.36987435  energy(sigma->0) =    -1432.39236947
 
 d Force = 0.2459574E+00[ 0.964E-01, 0.395E+00]  d Energy = 0.2459103E+00 0.470E-04
 d Force = 0.9778279E+01[ 0.744E+01, 0.121E+02]  d Ewald  = 0.9777008E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.403617  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.004930 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5265: real time    0.5901
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4623.61       4595.06

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7465: real time   16.0333


--------------------------------------- Iteration   2216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0605
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8416: real time    3.8420
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9673: real time    3.9910

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2214866E+00  (-0.4032237E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.7938954 magnetization 

  free energy =  -0.143262513726E+04  energy without entropy=  -0.143259077913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0624
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6353: real time    3.6356
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7666: real time    3.7927

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8454595E-02  (-0.9293728E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.7962465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  1.9850  1.9850  1.8084  1.8084  1.4680  1.4680  1.5033  1.2401  1.2401  0.9926
  0.9926  0.8079  0.8079  0.7274  0.7274  0.6719  0.6719  0.5338  0.5338  0.4745
  0.4745  0.1970  0.4803  0.4803  0.2890  0.2890  0.4322  0.4322  0.2944  0.3510
  0.3510  0.4916  0.4669  0.4179  0.4179  0.3632  0.3632  0.3877

  free energy =  -0.143263359186E+04  energy without entropy=  -0.143259932822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0645
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4349: real time    3.4352
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5626: real time    3.5930

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3237973E-03  (-0.5941232E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.7941832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.0429  1.9766  1.8921  1.8921  1.5623  1.5623  1.2736  1.2505  1.2505  1.1749
  1.1749  0.7325  0.7325  0.7755  0.7755  0.7056  0.7056  0.1995  0.5052  0.5052
  0.5041  0.5041  0.4514  0.4514  0.2919  0.2919  0.5140  0.5140  0.2960  0.4124
  0.4124  0.4926  0.4637  0.3839  0.3839  0.3572  0.3572  0.3833  0.3833

  free energy =  -0.143263391565E+04  energy without entropy=  -0.143259967101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2216(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0683
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.5681: real time    2.5684
       DOS:  cpu time    0.0021: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.6403: real time    2.6662

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2263005E-04  (-0.9808732E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.7941832 magnetization 

  free energy =  -0.143263393828E+04  energy without entropy=  -0.143259962849E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0435: real time    0.0436
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.80030-17102.41450-17108.32675   -84.89479  -448.16163   -13.22162
  Hartree  2437.45812  2711.52945  2584.76861   -32.73685  -378.83666   -77.42381
  E(xc)   -3994.70969 -3991.11246 -3994.67571    -0.95470     0.26990     1.30219
  Local    2557.92354  2096.64191  2241.68788   117.00235   832.70605    97.83702
  n-local -2686.86551 -2686.86551 -2686.86551     0.00000     0.00000     0.00000
  augment  1408.46266  1408.46266  1408.46266     0.00000     0.00000     0.00000
  Kinetic 10512.21642 10521.96054 10508.05418     6.95842    -3.65673    -7.94049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.94624   -17.42939   -22.52613     5.37444     2.32093     0.55328
  in kB     -14.16898   -12.38111   -16.00162     3.81777     1.64869     0.39303
  external pressure =      -14.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.55 kB
  Total+kin.    -0.024      12.721       0.945       5.606       1.427      -0.823


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63393828 eV

  energy  without entropy=    -1432.59962849  energy(sigma->0) =    -1432.62250169
 
 d Force = 0.2305020E+00[ 0.822E-01, 0.379E+00]  d Energy = 0.2303213E+00 0.181E-03
 d Force = 0.9903575E+01[ 0.753E+01, 0.123E+02]  d Ewald  = 0.9901798E+01 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.633938  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.235251 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.6097
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4623.33       4596.75

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.8923: real time   16.2357


--------------------------------------- Iteration   2217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0673
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8212: real time    3.8216
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9499: real time    3.9779

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2076964E+00  (-0.5630299E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7877626 magnetization 

  free energy =  -0.143284161208E+04  energy without entropy=  -0.143280735119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0746
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6299: real time    3.6302
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7690: real time    3.7991

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9150246E-02  (-0.1034877E-01)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7834146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.0824  2.0824  1.8005  1.8005  1.5393  1.5393  1.4815  1.3265  1.3265  1.0214
  1.0214  0.7436  0.7436  0.6363  0.6363  0.6828  0.4851  0.4851  0.5667  0.5667
  0.2153  0.5410  0.5410  0.4981  0.4981  0.4173  0.4173  0.3078  0.3078  0.2995
  0.3236  0.3236  0.3377  0.3732  0.3732  0.3982

  free energy =  -0.143285076232E+04  energy without entropy=  -0.143281608945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0694
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6232: real time    3.6235
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7523: real time    3.7868

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3184282E-03  (-0.7784542E-03)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7855968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.0402  2.0402  1.8233  1.8233  1.5298  1.5298  1.5257  1.3157  1.3157  1.0229
  1.0229  0.7725  0.7725  0.6525  0.6525  0.6950  0.4899  0.4899  0.5695  0.5695
  0.5972  0.2277  0.2277  0.5054  0.5054  0.4581  0.4581  0.4227  0.4227  0.3623
  0.3623  0.2849  0.2849  0.3281  0.3873  0.3568  0.3568

  free energy =  -0.143285108075E+04  energy without entropy=  -0.143281657068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2217(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0661
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.4090: real time    2.4092
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4737: real time    2.5035

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3231871E-04  (-0.9159555E-04)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7855968 magnetization 

  free energy =  -0.143285111307E+04  energy without entropy=  -0.143281653717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5656: real time    0.5659
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17280.14699-17082.88538-17136.38118   -82.92586  -440.00561    -0.01627
  Hartree  2437.06019  2719.74472  2567.82739   -32.30243  -369.66812   -70.46732
  E(xc)   -3994.60260 -3991.06604 -3994.29931    -0.80263     0.20610     1.34739
  Local    2559.09481  2068.23181  2285.28269   115.01824   814.57267    78.29737
  n-local -2685.94628 -2685.94628 -2685.94628     0.00000     0.00000     0.00000
  augment  1408.54946  1408.54946  1408.54946     0.00000     0.00000     0.00000
  Kinetic 10511.04191 10520.93456 10507.54912     7.02007    -3.17114    -8.02762
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.58097   -18.06865   -23.04959     6.00739     1.93390     1.13355
  in kB     -14.61986   -12.83521   -16.37346     4.26740     1.37376     0.80523
  external pressure =      -14.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.12 kB
  Total+kin.    -0.482      12.606       0.230       6.067       1.251      -0.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.85111307 eV

  energy  without entropy=    -1432.81653717  energy(sigma->0) =    -1432.83958777
 
 d Force = 0.2174878E+00[ 0.717E-01, 0.363E+00]  d Energy = 0.2171748E+00 0.313E-03
 d Force = 0.9874324E+01[ 0.748E+01, 0.123E+02]  d Ewald  = 0.9872175E+01 0.215E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.851113  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.452426 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5330: real time    0.5984
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4622.20       4596.05

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.9147: real time   16.1896


--------------------------------------- Iteration   2218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0642
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7820: real time    3.7823
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9074: real time    3.9355

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1977067E+00  (-0.5294380E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7764527 magnetization 

  free energy =  -0.143304878740E+04  energy without entropy=  -0.143301418520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6784: real time    3.6787
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8198: real time    3.8428

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9642999E-02  (-0.1047335E-01)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7760808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.0485  2.0485  1.7780  1.7780  1.7521  1.5594  1.5594  1.2708  1.2708  1.0331
  1.0331  0.8196  0.8196  0.6778  0.6778  0.6850  0.6850  0.5401  0.5401  0.6546
  0.4854  0.4854  0.2275  0.2882  0.2882  0.5155  0.4926  0.4926  0.4380  0.4380
  0.2993  0.2993  0.4215  0.4215  0.3212  0.3212  0.4331  0.3820  0.3820

  free energy =  -0.143305843040E+04  energy without entropy=  -0.143302422277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5221: real time    3.5225
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6510: real time    3.6799

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3919105E-03  (-0.6694425E-03)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7761557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.1704  1.9426  1.9426  1.8678  1.4615  1.4615  1.4942  1.2339  0.9893  0.8832
  0.8832  0.8130  0.8130  0.7070  0.7070  0.5583  0.5583  0.4816  0.4816  0.6169
  0.5687  0.4919  0.4919  0.2115  0.2718  0.2718  0.4204  0.4204  0.3758  0.3758
  0.3158  0.3982  0.3605  0.3605  0.3582

  free energy =  -0.143305882231E+04  energy without entropy=  -0.143302466814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2218(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0636
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4577: real time    2.4580
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5303: real time    2.5510

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.4675288E-04  (-0.9234918E-04)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7761557 magnetization 

  free energy =  -0.143305886906E+04  energy without entropy=  -0.143302458355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.0392: real time    0.0392
    FORNL :  cpu time    0.5721: real time    0.5724
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0651: real time    0.0651
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17280.34202-17064.08942-17164.69350   -80.83534  -431.34437    12.28258
  Hartree  2437.60957  2726.54917  2551.23165   -32.02840  -360.30762   -63.73811
  E(xc)   -3994.48025 -3991.04121 -3993.92846    -0.66241     0.13811     1.38435
  Local    2558.30327  2042.12113  2328.73776   113.15470   795.75550    59.69830
  n-local -2685.08740 -2685.08740 -2685.08740     0.00000     0.00000     0.00000
  augment  1408.64060  1408.64060  1408.64060     0.00000     0.00000     0.00000
  Kinetic 10509.79288 10519.87873 10507.17241     7.02525    -2.72965    -8.02861
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.19484   -18.65989   -23.55842     6.65380     1.51197     1.59850
  in kB     -15.05593   -13.25520   -16.73492     4.72658     1.07404     1.13551
  external pressure =      -15.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.71 kB
  Total+kin.    -0.908      12.505      -0.468       6.515       1.043      -0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.05886906 eV

  energy  without entropy=    -1433.02458355  energy(sigma->0) =    -1433.04744056
 
 d Force = 0.2086673E+00[ 0.651E-01, 0.352E+00]  d Energy = 0.2077560E+00 0.911E-03
 d Force = 0.9714068E+01[ 0.730E+01, 0.121E+02]  d Ewald  = 0.9711644E+01 0.242E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.058869  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.660182 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5329: real time    0.5989
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4621.50       4599.84

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.8795: real time   16.1629


--------------------------------------- Iteration   2219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0823
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7987: real time    3.7993
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9262: real time    3.9719

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1945717E+00  (-0.4592999E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7674356 magnetization 

  free energy =  -0.143325339398E+04  energy without entropy=  -0.143322109841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0666
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6882: real time    3.6885
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8256: real time    3.8482

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8676992E-02  (-0.9375220E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7670392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.0278  2.0278  1.9455  1.9455  1.4947  1.4947  1.4548  1.0305  1.0305  1.0777
  1.0777  0.7442  0.7442  0.6626  0.6626  0.7364  0.7364  0.6705  0.6705  0.5031
  0.5031  0.2271  0.2607  0.2928  0.2928  0.4702  0.4702  0.4970  0.3912  0.3912
  0.3992  0.3992  0.3497  0.3497  0.3917  0.3982  0.3982

  free energy =  -0.143326207097E+04  energy without entropy=  -0.143322971109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0934: real time    0.1317
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4444: real time    3.4447
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6322: real time    3.6718

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3594284E-03  (-0.5366323E-03)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7668622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.0754  1.9998  1.9998  1.5238  1.5238  1.5107  1.5107  1.2388  1.2388  1.0303
  1.0303  0.7762  0.7762  0.7554  0.7554  0.6019  0.6019  0.6627  0.6627  0.1568
  0.5908  0.5908  0.4840  0.4840  0.2606  0.2953  0.2953  0.3843  0.3843  0.4201
  0.4201  0.4405  0.4405  0.3431  0.3431  0.3886  0.3899  0.3899

  free energy =  -0.143326243040E+04  energy without entropy=  -0.143323025559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2219(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0636
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2097: real time    2.2099
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2799: real time    2.3018

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3530885E-04  (-0.5680309E-04)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7668622 magnetization 

  free energy =  -0.143326246571E+04  energy without entropy=  -0.143323013311E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5651: real time    0.5654
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.48063-17046.33270-17192.75322   -78.71197  -422.29826    23.57076
  Hartree  2438.77212  2732.49482  2534.87326   -32.27535  -351.18660   -57.36323
  E(xc)   -3994.34192 -3991.03053 -3993.55966    -0.54208     0.06694     1.41556
  Local    2555.94164  2017.99420  2371.62289   111.82376   776.88062    42.26720
  n-local -2684.28677 -2684.28677 -2684.28677     0.00000     0.00000     0.00000
  augment  1408.71946  1408.71946  1408.71946     0.00000     0.00000     0.00000
  Kinetic 10508.50758 10518.84207 10506.89508     7.04529    -2.33162    -7.94747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.79999   -19.23093   -24.12044     7.33965     1.13108     1.94281
  in kB     -15.48580   -13.66085   -17.13415     5.21378     0.80347     1.38009
  external pressure =      -15.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.30 kB
  Total+kin.    -1.310      12.390      -1.190       6.971       0.857       0.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.26246571 eV

  energy  without entropy=    -1433.23013311  energy(sigma->0) =    -1433.25168818
 
 d Force = 0.2045723E+00[ 0.634E-01, 0.346E+00]  d Energy = 0.2035966E+00 0.976E-03
 d Force = 0.9444256E+01[ 0.702E+01, 0.119E+02]  d Ewald  = 0.9441670E+01 0.259E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.262466  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.863778 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.5935
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4617.70       4597.73

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6286: real time   15.9074


--------------------------------------- Iteration   2220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0846
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8159: real time    3.8163
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9436: real time    3.9910

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1948695E+00  (-0.4798549E-02)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7598005 magnetization 

  free energy =  -0.143345729990E+04  energy without entropy=  -0.143342867268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0656
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6641: real time    3.6644
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8250

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8984009E-02  (-0.9711366E-02)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7585554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1953  1.9423  1.9423  1.6338  1.6338  1.3333  1.3333  1.1865  0.9175  0.9175
  0.6038  0.6038  0.7084  0.7084  0.7901  0.7594  0.7594  0.5026  0.5026  0.6500
  0.2905  0.2905  0.2679  0.3254  0.3254  0.4671  0.4671  0.4077  0.4077  0.3722
  0.3722  0.3586  0.4228  0.4894  0.5142

  free energy =  -0.143346628391E+04  energy without entropy=  -0.143343699182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0657
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4398: real time    3.4401
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5695: real time    3.5997

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3823999E-03  (-0.5764549E-03)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7582812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.1944  1.9170  1.9170  1.6956  1.6956  1.3414  1.3414  1.3593  0.9461  0.9461
  0.5498  0.5498  0.7919  0.7919  0.7255  0.7255  0.7333  0.5758  0.5758  0.4315
  0.4315  0.4900  0.4900  0.5266  0.5266  0.3056  0.3056  0.2667  0.4394  0.4394
  0.4226  0.3521  0.3521  0.3439  0.3439  0.3668

  free energy =  -0.143346666631E+04  energy without entropy=  -0.143343765889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2220(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0712
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3046: real time    2.3048
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3702: real time    2.4049

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2544858E-04  (-0.6791542E-04)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7582812 magnetization 

  free energy =  -0.143346669176E+04  energy without entropy=  -0.143343760914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.66373-17029.92626-17220.05179   -76.63115  -412.99668    33.76266
  Hartree  2440.89996  2737.18453  2519.47695   -32.84438  -342.17050   -51.42759
  E(xc)   -3994.18110 -3991.02381 -3993.17767    -0.43331    -0.00692     1.44780
  Local    2551.71591  1996.63141  2412.79393   110.87701   757.91610    26.16218
  n-local -2683.51798 -2683.51798 -2683.51798     0.00000     0.00000     0.00000
  augment  1408.81328  1408.81328  1408.81328     0.00000     0.00000     0.00000
  Kinetic 10507.22198 10517.84299 10506.61446     7.06661    -1.98817    -7.82202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.34315   -19.62731   -24.68030     8.03478     0.75382     2.12303
  in kB     -15.87164   -13.94242   -17.53186     5.70757     0.53548     1.50811
  external pressure =      -15.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.94 kB
  Total+kin.    -1.650      12.365      -1.892       7.415       0.665       0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.46669176 eV

  energy  without entropy=    -1433.43760914  energy(sigma->0) =    -1433.45699755
 
 d Force = 0.2049471E+00[ 0.656E-01, 0.344E+00]  d Energy = 0.2042260E+00 0.721E-03
 d Force = 0.9077661E+01[ 0.664E+01, 0.115E+02]  d Ewald  = 0.9075010E+01 0.265E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.466692  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.068004 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5328: real time    0.5946
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4617.42       4593.38

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6666: real time   16.0120


--------------------------------------- Iteration   2221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7493: real time    3.7496
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8769: real time    3.9048

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1972624E+00  (-0.5691538E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7514518 magnetization 

  free energy =  -0.143366392867E+04  energy without entropy=  -0.143363823986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6565: real time    3.6568
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7963: real time    3.8189

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1058756E-01  (-0.1146390E-01)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7491802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.1859  1.9086  1.9086  1.7786  1.7786  1.4082  1.3449  1.3449  1.0544  1.0544
  0.6663  0.6663  0.7216  0.7216  0.7833  0.7833  0.6427  0.6427  0.7322  0.4806
  0.4806  0.6017  0.4931  0.4931  0.5073  0.5073  0.3922  0.3922  0.2347  0.3112
  0.3112  0.2567  0.4388  0.3915  0.3915  0.3384  0.3384  0.3400

  free energy =  -0.143367451624E+04  energy without entropy=  -0.143364947410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0635
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5609: real time    3.5612
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6924: real time    3.7203

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4189785E-03  (-0.7250566E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7500829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.2199  1.9368  1.9368  1.7660  1.7660  1.4027  1.3381  1.3381  1.0809  1.0809
  0.6768  0.6768  0.8382  0.8382  0.6709  0.6709  0.7531  0.7531  0.7476  0.6464
  0.4866  0.4866  0.5592  0.5592  0.3986  0.3986  0.2427  0.2427  0.2578  0.3098
  0.3098  0.4591  0.4591  0.3629  0.3629  0.3454  0.3996  0.3996  0.4331

  free energy =  -0.143367493522E+04  energy without entropy=  -0.143364986177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2221(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0629
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.4007: real time    2.4009
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4711: real time    2.4925

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3391105E-04  (-0.8411751E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7500829 magnetization 

  free energy =  -0.143367496913E+04  energy without entropy=  -0.143364990446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.98876-17015.17660-17246.09623   -74.65578  -403.57411    42.79264
  Hartree  2443.86882  2740.42295  2505.52307   -33.86837  -333.44720   -45.64680
  E(xc)   -3993.99834 -3991.01246 -3992.78571    -0.34101    -0.08214     1.48235
  Local    2545.85794  1978.51484  2451.36952   110.51975   739.18992    11.20016
  n-local -2682.74318 -2682.74318 -2682.74318     0.00000     0.00000     0.00000
  augment  1408.92417  1408.92417  1408.92417     0.00000     0.00000     0.00000
  Kinetic 10505.98894 10516.83241 10506.30256     7.12657    -1.71891    -7.67886
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.72188   -19.86933   -25.13728     8.78117     0.36756     2.14949
  in kB     -16.14067   -14.11434   -17.85647     6.23777     0.26110     1.52691
  external pressure =      -16.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.69 kB
  Total+kin.    -1.853      12.409      -2.497       7.880       0.458       0.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.67496913 eV

  energy  without entropy=    -1433.64990446  energy(sigma->0) =    -1433.66661424
 
 d Force = 0.2088353E+00[ 0.710E-01, 0.347E+00]  d Energy = 0.2082774E+00 0.558E-03
 d Force = 0.8622320E+01[ 0.618E+01, 0.111E+02]  d Ewald  = 0.8619666E+01 0.265E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.674969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.276282 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5226: real time    0.5825
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4618.27       4594.64

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.7815: real time   16.0098


--------------------------------------- Iteration   2222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7805: real time    3.7808
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9071: real time    3.9343

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2037188E+00  (-0.5889878E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7453081 magnetization 

  free energy =  -0.143387865405E+04  energy without entropy=  -0.143385746644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6702: real time    3.6706
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8321

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1076103E-01  (-0.1162610E-01)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7423219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2169  2.0867  1.8240  1.8240  1.6350  1.3341  1.3341  1.1763  1.1763  0.9136
  0.9136  0.6707  0.6707  0.8056  0.7839  0.7839  0.6146  0.6146  0.6220  0.4267
  0.4267  0.5456  0.5456  0.5569  0.2105  0.4291  0.4291  0.3097  0.3097  0.3650
  0.3650  0.2943  0.2943  0.3882  0.3496  0.3496

  free energy =  -0.143388941508E+04  energy without entropy=  -0.143386805209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0705
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6537: real time    3.6540
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8193

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4711106E-03  (-0.7906162E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7414808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.2170  2.1019  1.8067  1.8067  1.7456  1.3408  1.3408  1.1636  1.1636  1.0363
  1.0363  0.9539  0.7908  0.7908  0.6647  0.6647  0.5830  0.5830  0.6081  0.6081
  0.4282  0.4282  0.5422  0.2123  0.4886  0.4886  0.4217  0.4217  0.3097  0.3097
  0.3685  0.3685  0.2930  0.2930  0.3956  0.3542  0.3542

  free energy =  -0.143388988619E+04  energy without entropy=  -0.143386852288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2222(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.8276: real time    2.8279
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    2.9667: real time    2.9878

 eigenvalue-minimisations  :  1256
 total energy-change (2. order) : 0.5326372E-05  (-0.1189352E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7416346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.2192  2.1612  1.9057  1.8031  1.8031  1.2735  1.2735  1.1629  1.1629  1.2130
  1.2130  0.9547  0.6857  0.6857  0.7951  0.7951  0.5912  0.5912  0.7037  0.4270
  0.4270  0.5894  0.5204  0.5204  0.5504  0.2120  0.4999  0.4471  0.4471  0.3144
  0.3144  0.3649  0.3649  0.2946  0.2946  0.3595  0.3554  0.3554

  free energy =  -0.143388988086E+04  energy without entropy=  -0.143386857240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2222(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.0365: real time    2.0367
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0999: real time    2.1297

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.8213938E-05  (-0.2841599E-04)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7416346 magnetization 

  free energy =  -0.143388988908E+04  energy without entropy=  -0.143386847130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5507: real time    0.5510
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0417
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.54667-17002.37466-17270.42001   -72.83798  -394.16442    50.61897
  Hartree  2447.56023  2742.08752  2492.34648   -34.89083  -325.13691   -40.60591
  E(xc)   -3993.80632 -3991.01398 -3992.41002    -0.27002    -0.15553     1.52219
  Local    2538.36248  1963.83197  2487.34482   110.20995   720.98058    -1.98349
  n-local -2681.91444 -2681.91444 -2681.91444     0.00000     0.00000     0.00000
  augment  1408.99666  1408.99666  1408.99666     0.00000     0.00000     0.00000
  Kinetic 10504.78700 10515.79873 10505.88643     7.26759    -1.54298    -7.55021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.19256   -20.21968   -25.80156     9.47871    -0.01927     2.00156
  in kB     -16.47502   -14.36321   -18.32835     6.73328    -0.01369     1.42183
  external pressure =      -16.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.34 kB
  Total+kin.    -2.099      12.330      -3.222       8.295       0.242       0.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88988908 eV

  energy  without entropy=    -1433.86847130  energy(sigma->0) =    -1433.88274982
 
 d Force = 0.2150010E+00[ 0.781E-01, 0.352E+00]  d Energy = 0.2149200E+00 0.811E-04
 d Force = 0.8082562E+01[ 0.563E+01, 0.105E+02]  d Ewald  = 0.8079956E+01 0.261E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.889889  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.491202 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.6595
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4615.45       4590.70

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   18.5011: real time   18.8539


--------------------------------------- Iteration   2223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0648
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7314: real time    3.7318
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.8852

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2107300E+00  (-0.5975801E-02)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7317154 magnetization 

  free energy =  -0.143410061088E+04  energy without entropy=  -0.143408151969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0660
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6864: real time    3.6868
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8179: real time    3.8474

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1077403E-01  (-0.1152162E-01)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7309923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2892  2.1685  1.9500  1.6982  1.6982  1.6250  1.0650  1.0650  1.0123  1.0123
  0.8829  0.8829  0.6944  0.6944  0.6105  0.6105  0.6559  0.6559  0.5548  0.5548
  0.5515  0.2097  0.4060  0.4060  0.2586  0.3430  0.3430  0.4439  0.4439  0.3238
  0.3238  0.3208  0.4319  0.3866  0.3866

  free energy =  -0.143411138490E+04  energy without entropy=  -0.143409226324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4101: real time    3.4103
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5451: real time    3.5668

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4559013E-03  (-0.6237326E-03)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7306356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2881  2.1818  1.7509  1.7509  1.7949  1.7949  1.1180  1.0630  1.0099  1.0099
  0.8999  0.8999  0.7516  0.7516  0.6443  0.6443  0.6761  0.6047  0.6047  0.2095
  0.5291  0.5291  0.3780  0.3780  0.2580  0.3389  0.3389  0.4289  0.4289  0.5051
  0.3209  0.3209  0.3467  0.4151  0.4151  0.3718

  free energy =  -0.143411184080E+04  energy without entropy=  -0.143409283446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2223(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4163: real time    2.4166
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4826: real time    2.5079

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3253491E-04  (-0.7927546E-04)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7306356 magnetization 

  free energy =  -0.143411187334E+04  energy without entropy=  -0.143409279801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.41914-16991.78278-17292.59810   -71.21716  -384.89944    57.22254
  Hartree  2451.67573  2742.37857  2480.87411   -36.25883  -317.11219   -36.02295
  E(xc)   -3993.60688 -3991.01414 -3992.04289    -0.21793    -0.23033     1.57134
  Local    2529.64740  1952.70923  2519.53089   110.39938   703.26331   -13.59228
  n-local -2681.08969 -2681.08969 -2681.08969     0.00000     0.00000     0.00000
  augment  1409.04007  1409.04007  1409.04007     0.00000     0.00000     0.00000
  Kinetic 10503.66946 10514.71310 10505.35768     7.51054    -1.42731    -7.47360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.71453   -20.67712   -26.55941    10.21600    -0.40596     1.70504
  in kB     -16.84581   -14.68816   -18.86670     7.25702    -0.28838     1.21119
  external pressure =      -16.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.93 kB
  Total+kin.    -2.361      12.124      -3.984       8.728       0.018       0.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.11187334 eV

  energy  without entropy=    -1434.09279801  energy(sigma->0) =    -1434.10551490
 
 d Force = 0.2221342E+00[ 0.859E-01, 0.358E+00]  d Energy = 0.2219843E+00 0.150E-03
 d Force = 0.7460879E+01[ 0.500E+01, 0.992E+01]  d Ewald  = 0.7458381E+01 0.250E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.111873  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.713186 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5271: real time    0.5870
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4618.27       4591.83

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6494: real time   15.8804


--------------------------------------- Iteration   2224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0634
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7916: real time    3.7919
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9196: real time    3.9458

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2186316E+00  (-0.4948756E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7196820 magnetization 

  free energy =  -0.143433047242E+04  energy without entropy=  -0.143431191280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0690
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7173: real time    3.7176
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0634: real time    0.0636
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8524: real time    3.8857

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8574055E-02  (-0.9290965E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7200682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2555  2.1319  2.1319  1.7654  1.7654  1.7504  0.9725  0.9725  1.1155  1.0257
  1.0257  1.0309  0.8927  0.8441  0.8441  0.6255  0.6255  0.5795  0.5795  0.2200
  0.5407  0.5407  0.4710  0.4710  0.5217  0.4024  0.4024  0.3403  0.3403  0.2953
  0.2953  0.3750  0.3750  0.4278  0.4278  0.3190  0.3522  0.3522

  free energy =  -0.143433904647E+04  energy without entropy=  -0.143432045479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0653
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.2946: real time    3.2949
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4333: real time    3.4543

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2859122E-03  (-0.4769107E-03)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7198119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.3299  2.1817  2.0243  1.7866  1.7866  1.7903  0.9631  0.9631  1.0830  1.0830
  0.9988  0.9988  1.0200  0.7865  0.7865  0.6422  0.6422  0.5686  0.5686  0.5843
  0.5254  0.5254  0.2171  0.3443  0.3443  0.5308  0.5308  0.4457  0.4457  0.2939
  0.2939  0.3852  0.3852  0.3284  0.3284  0.3304  0.3304  0.4215  0.4215

  free energy =  -0.143433933238E+04  energy without entropy=  -0.143432073975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2224(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0627
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2203: real time    2.2206
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2922: real time    2.3114

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1434473E-04  (-0.4795818E-04)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7198119 magnetization 

  free energy =  -0.143433934673E+04  energy without entropy=  -0.143432074655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0641: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.67744-16983.62177-17312.25883   -69.82091  -375.90504    62.60578
  Hartree  2456.77039  2741.29103  2470.73460   -38.00519  -309.74417   -31.91953
  E(xc)   -3993.40029 -3991.00650 -3991.68333    -0.17964    -0.29936     1.63027
  Local    2519.29231  1945.45795  2548.02437   111.10755   686.61517   -23.57029
  n-local -2680.21287 -2680.21287 -2680.21287     0.00000     0.00000     0.00000
  augment  1409.07238  1409.07238  1409.07238     0.00000     0.00000     0.00000
  Kinetic 10502.64775 10513.55599 10504.71645     7.81545    -1.39810    -7.46347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.13926   -21.09528   -27.23871    10.91725    -0.73151     1.28277
  in kB     -17.14752   -14.98520   -19.34924     7.75516    -0.51963     0.91122
  external pressure =      -17.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.57 kB
  Total+kin.    -2.532      11.894      -4.659       9.128      -0.172       0.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.33934673 eV

  energy  without entropy=    -1434.32074655  energy(sigma->0) =    -1434.33314667
 
 d Force = 0.2280662E+00[ 0.912E-01, 0.365E+00]  d Energy = 0.2274734E+00 0.593E-03
 d Force = 0.6760291E+01[ 0.430E+01, 0.922E+01]  d Ewald  = 0.6757898E+01 0.239E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.339347  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.940659 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5264: real time    0.5885
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4619.67       4592.67

    ORTHCH:  cpu time    0.2581: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4494: real time   15.6927


--------------------------------------- Iteration   2225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0862
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6958: real time    3.6961
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0613
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8252: real time    3.8752

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2206210E+00  (-0.4510208E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7112355 magnetization 

  free energy =  -0.143455995341E+04  energy without entropy=  -0.143453969921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0611: real time    0.1144
    SETDIJ:  cpu time    0.0241: real time    0.0262
     EDDAV:  cpu time    3.6739: real time    3.6750
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8265: real time    3.8831

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8634214E-02  (-0.9311227E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7080211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.3557  2.0981  2.0981  1.7671  1.6641  1.6641  1.0073  1.0073  1.0109  1.0109
  0.9790  0.7539  0.7539  0.6407  0.6407  0.5907  0.5907  0.6368  0.6368  0.1970
  0.5104  0.5104  0.5184  0.3831  0.3831  0.4662  0.4662  0.3783  0.3783  0.2747
  0.3195  0.3195  0.3015  0.3575  0.4337  0.4337

  free energy =  -0.143456858762E+04  energy without entropy=  -0.143454857654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0654
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4173: real time    3.4176
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5544: real time    3.5770

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3010917E-03  (-0.5253265E-03)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7083317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.3559  2.0731  2.0731  1.8309  1.6790  1.6790  0.9984  0.9984  1.0178  1.0178
  0.9782  0.8019  0.8019  0.7551  0.7551  0.6375  0.6375  0.5300  0.5300  0.1919
  0.5341  0.5341  0.3517  0.3517  0.5545  0.2857  0.2857  0.3263  0.3263  0.3713
  0.3713  0.3575  0.4593  0.4593  0.4472  0.4472  0.4628

  free energy =  -0.143456888871E+04  energy without entropy=  -0.143454875562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2225(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0650
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2893: real time    2.2895
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3530: real time    2.3821

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.8812960E-05  (-0.6032171E-04)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7083317 magnetization 

  free energy =  -0.143456889752E+04  energy without entropy=  -0.143454877376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.38362-16978.06298-17329.09540   -68.66977  -367.29903    66.79435
  Hartree  2462.09333  2738.64268  2462.51417   -39.68380  -302.92826   -28.29870
  E(xc)   -3993.18286 -3990.98357 -3991.34006    -0.15445    -0.36677     1.69548
  Local    2508.08330  1942.33383  2571.86817   111.90329   670.96312   -31.94375
  n-local -2679.35890 -2679.35890 -2679.35890     0.00000     0.00000     0.00000
  augment  1409.10931  1409.10931  1409.10931     0.00000     0.00000     0.00000
  Kinetic 10501.78222 10512.35632 10504.04479     8.17836    -1.42234    -7.50856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.48870   -21.59479   -27.88941    11.57362    -1.05328     0.73881
  in kB     -17.39575   -15.34003   -19.81147     8.22142    -0.74820     0.52482
  external pressure =      -17.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.21 kB
  Total+kin.    -2.630      11.550      -5.280       9.491      -0.368      -0.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.56889752 eV

  energy  without entropy=    -1434.54877376  energy(sigma->0) =    -1434.56218960
 
 d Force = 0.2301380E+00[ 0.918E-01, 0.368E+00]  d Energy = 0.2295508E+00 0.587E-03
 d Force = 0.5986093E+01[ 0.352E+01, 0.845E+01]  d Ewald  = 0.5983819E+01 0.227E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.568898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.170210 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5384: real time    0.5947
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4623.75       4588.59

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5159: real time   15.8212


--------------------------------------- Iteration   2226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0609
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7216: real time    3.7219
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8482: real time    3.8722

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2206691E+00  (-0.4028905E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.6993041 magnetization 

  free energy =  -0.143478955781E+04  energy without entropy=  -0.143476638899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0633
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6698: real time    3.6702
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8076: real time    3.8282

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6956461E-02  (-0.7638354E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.6969425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.3531  2.1029  2.1029  1.8424  1.6129  1.6129  1.2633  1.0074  1.0074  1.0173
  1.0173  0.9541  0.9541  0.8832  0.5533  0.5533  0.6309  0.6309  0.6858  0.5329
  0.5329  0.1909  0.5546  0.5546  0.2588  0.3285  0.3285  0.2880  0.4714  0.4714
  0.3141  0.3300  0.4303  0.4303  0.3888  0.3888  0.4341  0.4341  0.4103

  free energy =  -0.143479651427E+04  energy without entropy=  -0.143477333397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0658
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3397: real time    3.3400
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4787: real time    3.5005

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2890686E-03  (-0.3887810E-03)
 number of electron     896.0000139 magnetization 
 augmentation part      199.6974586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.3762  2.0961  2.0961  1.8163  1.4866  1.4866  1.0993  1.0993  0.9948  0.9948
  0.9530  0.9530  0.6899  0.6899  0.7298  0.1754  0.6256  0.5703  0.5703  0.4438
  0.4438  0.3998  0.3998  0.5000  0.5000  0.2599  0.2948  0.2948  0.4610  0.3642
  0.3642  0.4104  0.4104  0.3475  0.3770

  free energy =  -0.143479680334E+04  energy without entropy=  -0.143477352550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2226(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0644
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1677: real time    2.1679
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2328: real time    2.2621

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3426086E-04  (-0.4506122E-04)
 number of electron     896.0000139 magnetization 
 augmentation part      199.6974586 magnetization 

  free energy =  -0.143479683760E+04  energy without entropy=  -0.143477359896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.59356-16975.21956-17342.87181   -67.77360  -359.19265    69.83423
  Hartree  2468.25884  2734.17072  2455.95241   -41.67624  -296.70991   -25.13797
  E(xc)   -3992.95757 -3990.93698 -3991.01246    -0.14356    -0.42863     1.76335
  Local    2495.48782  1943.75507  2591.15492   113.17421   656.47284   -38.75272
  n-local -2678.55186 -2678.55186 -2678.55186     0.00000     0.00000     0.00000
  augment  1409.16229  1409.16229  1409.16229     0.00000     0.00000     0.00000
  Kinetic 10501.12317 10511.12366 10503.36556     8.60999    -1.50232    -7.58698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.70235   -22.12814   -28.43242    12.19081    -1.36067     0.11990
  in kB     -17.54752   -15.71890   -20.19721     8.65984    -0.96656     0.08518
  external pressure =      -17.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.91 kB
  Total+kin.    -2.614      11.128      -5.791       9.824      -0.560      -0.382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.79683760 eV

  energy  without entropy=    -1434.77359896  energy(sigma->0) =    -1434.78909138
 
 d Force = 0.2280203E+00[ 0.890E-01, 0.367E+00]  d Energy = 0.2279401E+00 0.803E-04
 d Force = 0.5145126E+01[ 0.268E+01, 0.761E+01]  d Ewald  = 0.5142962E+01 0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.796838  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.398150 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5263: real time    0.6667
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4625.16       4587.33

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3054: real time   15.6325


--------------------------------------- Iteration   2227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0857
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7006: real time    3.7011
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8287: real time    3.8757

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2149560E+00  (-0.4210969E-02)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6898796 magnetization 

  free energy =  -0.143501175938E+04  energy without entropy=  -0.143498421033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0741
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6367: real time    3.6370
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7771: real time    3.8051

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7307224E-02  (-0.8081858E-02)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6873744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.3729  2.0952  2.0952  1.8642  1.4898  1.4898  1.2497  1.2497  1.0515  1.0515
  0.9338  0.9338  0.7706  0.7706  0.1908  0.6165  0.6165  0.5670  0.5670  0.5993
  0.5993  0.5804  0.4345  0.4345  0.4632  0.4632  0.2633  0.2943  0.2943  0.4760
  0.3878  0.3878  0.3508  0.3889  0.3889  0.4174  0.3755

  free energy =  -0.143501906660E+04  energy without entropy=  -0.143499163833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4412: real time    3.4415
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5792: real time    3.6052

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3092532E-03  (-0.4765631E-03)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6873431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.3702  2.0991  2.0991  1.9407  1.4917  1.4917  1.2406  1.2406  1.1200  1.1200
  0.9303  0.9303  0.8049  0.8049  0.7060  0.7060  0.1928  0.5713  0.5713  0.6015
  0.6015  0.5531  0.5531  0.4330  0.4330  0.5307  0.2802  0.2802  0.2833  0.3985
  0.3985  0.3927  0.3927  0.4088  0.4088  0.3466  0.4150  0.3776

  free energy =  -0.143501937586E+04  energy without entropy=  -0.143499180935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2227(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0687
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2498: real time    2.2502
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3128: real time    2.3463

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.4648944E-05  (-0.6265752E-04)
 number of electron     896.0000060 magnetization 
 augmentation part      199.6873431 magnetization 

  free energy =  -0.143501937121E+04  energy without entropy=  -0.143499182105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0563
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.36076-16975.14631-17353.42686   -67.13698  -351.68893    71.79059
  Hartree  2474.84670  2728.39768  2451.28702   -43.95894  -291.35226   -22.74845
  E(xc)   -3992.73973 -3990.87577 -3990.71338    -0.13480    -0.49162     1.83509
  Local    2481.97731  1949.22854  2605.47941   114.97383   643.51644   -43.67455
  n-local -2677.81440 -2677.81440 -2677.81440     0.00000     0.00000     0.00000
  augment  1409.19843  1409.19843  1409.19843     0.00000     0.00000     0.00000
  Kinetic 10500.59412 10509.83373 10502.66064     9.04783    -1.58538    -7.68629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.92981   -22.80958   -28.96063    12.79094    -1.60174    -0.48360
  in kB     -17.70910   -16.20297   -20.57242     9.08615    -1.13781    -0.34353
  external pressure =      -18.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.57 kB
  Total+kin.    -2.593      10.549      -6.257      10.147      -0.712      -0.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.01937121 eV

  energy  without entropy=    -1434.99182105  energy(sigma->0) =    -1435.01018782
 
 d Force = 0.2224699E+00[ 0.829E-01, 0.362E+00]  d Energy = 0.2225336E+00-0.637E-04
 d Force = 0.4250723E+01[ 0.179E+01, 0.671E+01]  d Ewald  = 0.4248679E+01 0.204E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.019371  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.620684 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5252: real time    0.5976
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4625.30       4588.03

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4313: real time   15.7216


--------------------------------------- Iteration   2228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0689
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7172: real time    3.7175
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8450: real time    3.8752

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2046156E+00  (-0.4581403E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6799101 magnetization 

  free energy =  -0.143522399147E+04  energy without entropy=  -0.143519177254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0697
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6529: real time    3.6533
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8186

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8358554E-02  (-0.9072191E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6764584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.2246  2.0693  2.0693  1.7095  1.5679  1.5679  1.2567  1.2567  1.0823  0.8260
  0.8260  0.8017  0.8017  0.7956  0.7956  0.6388  0.6388  0.6232  0.6232  0.1968
  0.4472  0.4472  0.4155  0.4155  0.2847  0.2847  0.3995  0.3995  0.3487  0.3487
  0.3437  0.4292  0.4292  0.4322  0.4056

  free energy =  -0.143523235003E+04  energy without entropy=  -0.143520022526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4559: real time    3.4562
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5847: real time    3.6180

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3623966E-03  (-0.5485225E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6775779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2242  2.1665  2.1665  1.6612  1.5530  1.5530  1.3035  1.3035  0.8731  0.8731
  0.9224  0.9224  0.7940  0.7940  0.8120  0.6381  0.6381  0.6073  0.6073  0.4955
  0.4955  0.4446  0.4446  0.2230  0.3947  0.3947  0.2769  0.2769  0.3511  0.3511
  0.3415  0.4715  0.3942  0.3942  0.4437  0.4074

  free energy =  -0.143523271242E+04  energy without entropy=  -0.143520041287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2228(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0696
    SETDIJ:  cpu time    0.0257: real time    0.0276
     EDDAV:  cpu time    2.2756: real time    2.2759
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3486: real time    2.3751

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1162186E-04  (-0.6741955E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6775779 magnetization 

  free energy =  -0.143523272404E+04  energy without entropy=  -0.143520041180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.73902-16977.83040-17360.67692   -66.75919  -344.88242    72.74294
  Hartree  2481.82715  2721.37052  2448.48947   -46.18200  -286.57842   -20.91990
  E(xc)   -3992.53303 -3990.80539 -3990.44956    -0.13182    -0.55053     1.90938
  Local    2467.65905  1958.66817  2614.81847   116.84345   631.93238   -46.95830
  n-local -2677.12998 -2677.12998 -2677.12998     0.00000     0.00000     0.00000
  augment  1409.20628  1409.20628  1409.20628     0.00000     0.00000     0.00000
  Kinetic 10500.22784 10508.50876 10501.94355     9.48852    -1.68309    -7.78699
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.11319   -23.64351   -29.43017    13.25897    -1.76209    -1.01287
  in kB     -17.83936   -16.79536   -20.90596     9.41862    -1.25172    -0.71950
  external pressure =      -18.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.21 kB
  Total+kin.    -2.530       9.814      -6.647      10.379      -0.809      -0.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23272404 eV

  energy  without entropy=    -1435.20041180  energy(sigma->0) =    -1435.22195330
 
 d Force = 0.2134355E+00[ 0.733E-01, 0.354E+00]  d Energy = 0.2133528E+00 0.827E-04
 d Force = 0.3313916E+01[ 0.863E+00, 0.577E+01]  d Ewald  = 0.3311973E+01 0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.232724  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.834037 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5274: real time    0.5878
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4628.67       4589.16

    ORTHCH:  cpu time    0.2576: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5141: real time   15.7759


--------------------------------------- Iteration   2229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0693
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7285: real time    3.7288
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8876

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1925582E+00  (-0.4820246E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6700209 magnetization 

  free energy =  -0.143542527060E+04  energy without entropy=  -0.143538847671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0824
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6434: real time    3.6439
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7740: real time    3.8203

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7943079E-02  (-0.8745679E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6660319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.2316  2.2177  2.2177  1.6735  1.6398  1.6398  1.3482  1.3482  1.0327  1.0327
  0.8919  0.8919  0.8161  0.8161  0.7837  0.5849  0.5849  0.6602  0.6602  0.2239
  0.4469  0.4469  0.2695  0.2695  0.3701  0.3701  0.4628  0.4628  0.5334  0.4964
  0.4964  0.3320  0.3320  0.4663  0.4211  0.4211  0.3965  0.3965

  free energy =  -0.143543321368E+04  energy without entropy=  -0.143539667233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0700
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5203: real time    3.5207
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6507: real time    3.6854

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3418206E-03  (-0.5003184E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6667599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.2486  2.2486  2.2217  1.7259  1.6547  1.6547  1.2729  1.2729  1.1652  1.1652
  0.8671  0.8671  0.8420  0.8420  0.8287  0.6391  0.6391  0.6583  0.6583  0.5462
  0.5462  0.4498  0.4498  0.3765  0.3765  0.2449  0.2653  0.2653  0.5298  0.4899
  0.4899  0.3681  0.3681  0.3287  0.3287  0.4612  0.3878  0.4184  0.4184

  free energy =  -0.143543355550E+04  energy without entropy=  -0.143539688680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2229(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0765
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1917: real time    2.1920
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2557: real time    2.2962

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1835232E-04  (-0.5387075E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6667599 magnetization 

  free energy =  -0.143543357385E+04  energy without entropy=  -0.143539687943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.78366-16983.19549-17364.61387   -66.63371  -338.85925    72.78514
  Hartree  2489.14446  2712.91572  2447.59995   -48.34122  -282.70313   -19.45061
  E(xc)   -3992.33898 -3990.72110 -3990.22177    -0.12727    -0.60413     1.97463
  Local    2452.60500  1972.16542  2619.05075   118.83228   622.08845   -48.93573
  n-local -2676.49435 -2676.49435 -2676.49435     0.00000     0.00000     0.00000
  augment  1409.20090  1409.20090  1409.20090     0.00000     0.00000     0.00000
  Kinetic 10500.04998 10507.15087 10501.22448     9.91765    -1.79723    -7.86153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.24814   -24.60952   -29.88539    13.64773    -1.87530    -1.48811
  in kB     -17.93522   -17.48157   -21.22933     9.69478    -1.33213    -1.05709
  external pressure =      -18.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.16 kB
  Total+kin.    -2.427       8.944      -6.994      10.562      -0.875      -1.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.43357385 eV

  energy  without entropy=    -1435.39687943  energy(sigma->0) =    -1435.42134238
 
 d Force = 0.2010961E+00[ 0.606E-01, 0.342E+00]  d Energy = 0.2008498E+00 0.246E-03
 d Force = 0.2348193E+01[-0.927E-01, 0.479E+01]  d Ewald  = 0.2346341E+01 0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1382


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.433574  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.034886 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5194: real time    0.5907
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4628.39       4589.02

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4852: real time   15.8191


--------------------------------------- Iteration   2230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0730
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7555: real time    3.7558
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8842: real time    3.9192

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1760401E+00  (-0.5532872E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6594071 magnetization 

  free energy =  -0.143560959556E+04  energy without entropy=  -0.143556885664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6637: real time    3.6641
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8268

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8700934E-02  (-0.9392462E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6608458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2608  2.2608  1.8747  1.7780  1.7780  1.3277  1.3277  1.2482  1.0082  1.0082
  0.7666  0.7666  0.6826  0.6826  0.7022  0.7022  0.7004  0.5803  0.5803  0.2185
  0.5693  0.4928  0.4928  0.3240  0.3240  0.3851  0.3851  0.3956  0.3956  0.4340
  0.4340  0.3086  0.4470  0.4122  0.3391  0.3501

  free energy =  -0.143561829649E+04  energy without entropy=  -0.143557757661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0761
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4986: real time    3.4989
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6358: real time    3.6679

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3491486E-03  (-0.5830689E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6583777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2745  2.2745  1.9079  1.7264  1.7264  1.4071  1.4071  1.2265  1.0098  1.0098
  0.8891  0.8891  0.7437  0.7437  0.5923  0.5923  0.7031  0.6172  0.6172  0.2063
  0.5761  0.5761  0.4615  0.4615  0.3413  0.3413  0.4158  0.4158  0.3366  0.3366
  0.3082  0.3853  0.3853  0.4423  0.4140  0.4140  0.3629

  free energy =  -0.143561864564E+04  energy without entropy=  -0.143557791378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2230(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0706
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.2602: real time    2.2604
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3302: real time    2.3577

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1263520E-04  (-0.6725196E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6583777 magnetization 

  free energy =  -0.143561865828E+04  energy without entropy=  -0.143557791743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.55185-16991.10656-17365.30059   -66.75103  -333.69678    72.02169
  Hartree  2496.46234  2703.46384  2448.49866   -50.71561  -279.53221   -18.55597
  E(xc)   -3992.14973 -3990.61372 -3990.02232    -0.12043    -0.64808     2.02809
  Local    2437.32141  1989.21163  2618.43688   121.23533   613.88565   -49.46518
  n-local -2675.95019 -2675.95019 -2675.95019     0.00000     0.00000     0.00000
  augment  1409.22022  1409.22022  1409.22022     0.00000     0.00000     0.00000
  Kinetic 10500.07000 10505.80119 10500.51110    10.33738    -1.95575    -7.88878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.20929   -25.60507   -30.23772    13.98564    -1.94718    -1.86015
  in kB     -17.90762   -18.18877   -21.47961     9.93481    -1.38319    -1.32137
  external pressure =      -19.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.47 kB
  Total+kin.    -2.197       8.018      -7.237      10.717      -0.910      -1.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61865828 eV

  energy  without entropy=    -1435.57791743  energy(sigma->0) =    -1435.60507799
 
 d Force = 0.1856706E+00[ 0.445E-01, 0.327E+00]  d Energy = 0.1850844E+00 0.586E-03
 d Force = 0.1368127E+01[-0.106E+01, 0.380E+01]  d Ewald  = 0.1366342E+01 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.618658  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.219971 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5213: real time    0.5861
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4626.84       4586.34

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5799: real time   15.8695


--------------------------------------- Iteration   2231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8082: real time    3.8086
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9359: real time    3.9636

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1574887E+00  (-0.5876768E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.6551015 magnetization 

  free energy =  -0.143577613433E+04  energy without entropy=  -0.143573125764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0709
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6396: real time    3.6400
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7783: real time    3.8052

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9278791E-02  (-0.9954554E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.6498427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.3178  2.3178  1.9187  1.9187  1.5964  1.3696  1.3696  1.2357  1.1349  1.1349
  0.8780  0.8780  0.7449  0.7449  0.7706  0.7149  0.5691  0.5691  0.5792  0.5792
  0.6175  0.3588  0.3588  0.5197  0.5197  0.2488  0.2488  0.4673  0.4673  0.4493
  0.4493  0.4060  0.4060  0.3187  0.3187  0.3194  0.3444  0.4122  0.4122

  free energy =  -0.143578541312E+04  energy without entropy=  -0.143574052065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0684
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4250: real time    3.4254
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5548: real time    3.5878

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4444457E-03  (-0.5606990E-03)
 number of electron     896.0000048 magnetization 
 augmentation part      199.6516388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2835  2.2835  1.8754  1.8754  1.3730  1.3730  1.1322  1.1322  1.0889  0.8610
  0.8610  0.7258  0.7258  0.6394  0.6394  0.6326  0.6326  0.5122  0.5122  0.2545
  0.2545  0.4183  0.4183  0.3922  0.3922  0.4968  0.4968  0.2820  0.3794  0.3794
  0.3115  0.4460  0.3660  0.3660  0.3939

  free energy =  -0.143578585757E+04  energy without entropy=  -0.143574095988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2231(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2884: real time    2.2886
       DOS:  cpu time    0.0018: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.3517: real time    2.3870

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5821823E-04  (-0.6451489E-04)
 number of electron     896.0000048 magnetization 
 augmentation part      199.6516388 magnetization 

  free energy =  -0.143578591579E+04  energy without entropy=  -0.143574103463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0639: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.10424-17001.37614-17362.86519   -67.10087  -329.46842    70.56878
  Hartree  2504.00798  2692.59723  2450.95040   -53.13856  -277.06294   -18.06957
  E(xc)   -3991.97959 -3990.49329 -3989.85987    -0.10746    -0.68076     2.06753
  Local    2421.51528  2010.01011  2613.26817   123.85373   607.38133   -48.79931
  n-local -2675.46511 -2675.46511 -2675.46511     0.00000     0.00000     0.00000
  augment  1409.22387  1409.22387  1409.22387     0.00000     0.00000     0.00000
  Kinetic 10500.26808 10504.48552 10499.81151    10.73069    -2.14542    -7.88142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.16521   -26.64928   -30.56770    14.23753    -1.97621    -2.11399
  in kB     -17.87631   -18.93053   -21.71402    10.11375    -1.40382    -1.50169
  external pressure =      -19.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.79 kB
  Total+kin.    -1.968       7.028      -7.434      10.823      -0.910      -1.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.78591579 eV

  energy  without entropy=    -1435.74103463  energy(sigma->0) =    -1435.77095540
 
 d Force = 0.1676846E+00[ 0.262E-01, 0.309E+00]  d Energy = 0.1672575E+00 0.427E-03
 d Force = 0.3884448E+00[-0.202E+01, 0.280E+01]  d Ewald  = 0.3867595E+00 0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1539


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.785916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.387228 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6456
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4628.11       4583.39

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5681: real time   15.9961


--------------------------------------- Iteration   2232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0678
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7542: real time    3.7546
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8815: real time    3.9107

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1404290E+00  (-0.4450669E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6453749 magnetization 

  free energy =  -0.143592628652E+04  energy without entropy=  -0.143587589264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0281
     EDDAV:  cpu time    3.6334: real time    3.6338
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.8007

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7321906E-02  (-0.8018921E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6429035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.2937  2.2937  1.8745  1.8745  1.4590  1.4590  1.1407  1.1407  1.0972  0.9960
  0.9960  0.7450  0.7450  0.6984  0.6984  0.6665  0.6665  0.4949  0.4949  0.5269
  0.5269  0.4248  0.4248  0.4750  0.4750  0.3702  0.3702  0.3063  0.3063  0.4198
  0.4198  0.2954  0.2954  0.4293  0.3431  0.3431  0.3833

  free energy =  -0.143593360843E+04  energy without entropy=  -0.143588347554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0758
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4718: real time    3.4721
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6140: real time    3.6428

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3387834E-03  (-0.4696180E-03)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6449211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.2967  2.2967  1.8642  1.8642  1.4588  1.4588  1.1454  1.1454  1.0320  1.0320
  1.0945  0.6288  0.6288  0.7306  0.7306  0.6395  0.6395  0.6945  0.6945  0.5474
  0.5474  0.4664  0.4664  0.3651  0.3651  0.4095  0.4095  0.3081  0.3081  0.4494
  0.4494  0.3992  0.3992  0.2904  0.2904  0.3326  0.3472  0.3906

  free energy =  -0.143593394721E+04  energy without entropy=  -0.143588375254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2232(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0808
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1206: real time    2.1208
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2044: real time    2.2295

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2527906E-04  (-0.4726785E-04)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6449211 magnetization 

  free energy =  -0.143593397249E+04  energy without entropy=  -0.143588388293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5540: real time    0.5543
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.49958-17013.77213-17357.49439   -67.67193  -326.24067    68.54834
  Hartree  2512.18657  2681.00703  2455.25842   -55.42411  -275.58204   -17.96161
  E(xc)   -3991.81548 -3990.35470 -3989.72429    -0.08632    -0.69782     2.08859
  Local    2405.01198  2033.74516  2603.54774   126.46277   602.94642   -47.05592
  n-local -2675.06260 -2675.06260 -2675.06260     0.00000     0.00000     0.00000
  augment  1409.25013  1409.25013  1409.25013     0.00000     0.00000     0.00000
  Kinetic 10500.59108 10503.20005 10499.10129    11.10579    -2.39978    -7.84627
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.96938   -27.61854   -30.75518    14.38621    -1.97389    -2.22686
  in kB     -17.73721   -19.61906   -21.84719    10.21936    -1.40217    -1.58187
  external pressure =      -19.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.02 kB
  Total+kin.    -1.638       6.071      -7.503      10.870      -0.880      -1.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93397249 eV

  energy  without entropy=    -1435.88388293  energy(sigma->0) =    -1435.91727597
 
 d Force = 0.1487332E+00[ 0.778E-02, 0.290E+00]  d Energy = 0.1480567E+00 0.676E-03
 d Force =-0.5780320E+00[-0.297E+01, 0.182E+01]  d Ewald  =-0.5796065E+00 0.157E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.933972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.535285 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5301: real time    0.5910
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4634.58       4579.03

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4170: real time   15.6650


--------------------------------------- Iteration   2233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7421: real time    3.7424
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.9022

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1211578E+00  (-0.4628681E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6423009 magnetization 

  free energy =  -0.143605510505E+04  energy without entropy=  -0.143599796951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6597: real time    3.6600
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7979: real time    3.8225

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7820723E-02  (-0.8453196E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6401230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.3685  2.1541  1.8892  1.8892  1.4238  1.4238  1.1678  1.0926  1.0926  0.9026
  0.9026  0.8659  0.8659  0.7133  0.7133  0.6693  0.5486  0.5486  0.5995  0.4533
  0.4533  0.4192  0.4192  0.3903  0.3903  0.4542  0.4542  0.3000  0.3000  0.3675
  0.3675  0.3447  0.3647  0.4623  0.4148

  free energy =  -0.143606292577E+04  energy without entropy=  -0.143600593210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0774
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4676: real time    3.4679
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6048: real time    3.6380

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3773637E-03  (-0.4868544E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6392980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.4032  2.1012  1.8689  1.8689  1.4176  1.4176  1.4239  1.0978  1.0978  0.9063
  0.9063  0.8568  0.8568  0.7494  0.7494  0.5590  0.5590  0.6634  0.6107  0.4674
  0.4674  0.4152  0.4152  0.3902  0.3902  0.4834  0.4441  0.4441  0.4055  0.4055
  0.3037  0.3037  0.3706  0.3706  0.3459  0.3841

  free energy =  -0.143606330314E+04  energy without entropy=  -0.143600621656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2233(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0727
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2132: real time    2.2135
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2763: real time    2.3134

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2213687E-04  (-0.5876483E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.6392980 magnetization 

  free energy =  -0.143606332527E+04  energy without entropy=  -0.143600631586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.79278-17028.02544-17349.42617   -68.45406  -324.07671    66.08657
  Hartree  2520.58456  2668.67739  2460.68527   -57.75909  -274.81463   -18.24552
  E(xc)   -3991.66971 -3990.20621 -3989.62186    -0.05533    -0.69855     2.08952
  Local    2388.17157  2060.11191  2590.16135   129.26713   600.31446   -44.35743
  n-local -2674.71817 -2674.71817 -2674.71817     0.00000     0.00000     0.00000
  augment  1409.27827  1409.27827  1409.27827     0.00000     0.00000     0.00000
  Kinetic 10501.04834 10501.96684 10498.40883    11.46169    -2.71485    -7.79893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.72940   -28.54689   -30.86397    14.46034    -1.99028    -2.22578
  in kB     -17.56673   -20.27852   -21.92447    10.27202    -1.41381    -1.58110
  external pressure =      -19.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.22 kB
  Total+kin.    -1.289       5.130      -7.491      10.878      -0.851      -1.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.06332527 eV

  energy  without entropy=    -1436.00631586  energy(sigma->0) =    -1436.04432214
 
 d Force = 0.1297911E+00[-0.109E-01, 0.270E+00]  d Energy = 0.1293528E+00 0.438E-03
 d Force =-0.1520497E+01[-0.389E+01, 0.854E+00]  d Ewald  =-0.1521955E+01 0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.063325  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.664638 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5368: real time    0.5985
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4636.12       4579.73

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5206: real time   17.7578


--------------------------------------- Iteration   2234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0690
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7368: real time    3.7372
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8681: real time    3.8963

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1039980E+00  (-0.4926456E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6376046 magnetization 

  free energy =  -0.143616730112E+04  energy without entropy=  -0.143610174586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0720
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8194

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7523923E-02  (-0.8239918E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6373486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.3539  2.1863  1.9292  1.9292  1.5092  1.3826  1.3826  1.1354  1.1354  0.9200
  0.9200  0.8344  0.8344  0.7800  0.7800  0.6484  0.6484  0.6803  0.6803  0.4712
  0.4712  0.5853  0.4425  0.4425  0.3818  0.3818  0.4347  0.4347  0.2882  0.2882
  0.4716  0.4335  0.4335  0.3352  0.3352  0.3765  0.3765  0.3969

  free energy =  -0.143617482505E+04  energy without entropy=  -0.143610935276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0653
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3939: real time    3.3942
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5220: real time    3.5534

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3143198E-03  (-0.5002406E-03)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6368528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.3379  2.3379  1.9548  1.9548  1.5332  1.3951  1.3951  1.2030  1.2030  0.9995
  0.9995  0.8437  0.8437  0.8313  0.7341  0.7341  0.6302  0.6302  0.6494  0.5824
  0.4971  0.4971  0.4474  0.4474  0.3837  0.3837  0.2657  0.2657  0.4230  0.4230
  0.4716  0.4591  0.4170  0.4170  0.3447  0.3447  0.3764  0.3466  0.3267

  free energy =  -0.143617513937E+04  energy without entropy=  -0.143610965172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2234(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0848
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2722: real time    2.2724
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3351: real time    2.3848

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2162567E-04  (-0.6069326E-04)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6368528 magnetization 

  free energy =  -0.143617516099E+04  energy without entropy=  -0.143610970996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.03003-17043.83957-17338.94334   -69.43864  -323.03651    63.31032
  Hartree  2528.93871  2656.38272  2467.34695   -59.94974  -275.00849   -18.77903
  E(xc)   -3991.53756 -3990.05103 -3989.55010    -0.00830    -0.68265     2.07182
  Local    2371.39244  2088.08244  2573.29780   132.07296   599.78161   -40.95343
  n-local -2674.43702 -2674.43702 -2674.43702     0.00000     0.00000     0.00000
  augment  1409.32302  1409.32302  1409.32302     0.00000     0.00000     0.00000
  Kinetic 10501.55787 10500.77473 10497.74865    11.76774    -3.08095    -7.77249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.42405   -29.39619   -30.84549    14.44403    -2.02699    -2.12281
  in kB     -17.34982   -20.88183   -21.91135    10.26043    -1.43989    -1.50796
  external pressure =      -20.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.35 kB
  Total+kin.    -0.910       4.239      -7.366      10.840      -0.822      -0.898


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.17516099 eV

  energy  without entropy=    -1436.10970996  energy(sigma->0) =    -1436.15334398
 
 d Force = 0.1119867E+00[-0.275E-01, 0.251E+00]  d Energy = 0.1118357E+00 0.151E-03
 d Force =-0.2429833E+01[-0.478E+01,-0.752E-01]  d Ewald  =-0.2431173E+01 0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.175161  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.776474 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5191: real time    0.5789
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4638.66       4577.91

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4482: real time   15.7268


--------------------------------------- Iteration   2235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0612
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7715: real time    3.7718
       DOS:  cpu time    0.0020: real time    2.1265
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8987: real time    6.0477

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8803904E-01  (-0.5588299E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6351013 magnetization 

  free energy =  -0.143626317840E+04  energy without entropy=  -0.143618870872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.1133
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6352: real time    3.6355
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7620: real time    3.8428

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8259272E-02  (-0.9005929E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6295820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.3467  2.2737  1.7368  1.7368  1.3735  1.1655  1.1655  1.1202  1.1202  0.9708
  0.9007  0.9007  0.8443  0.8443  0.7313  0.7313  0.5731  0.5731  0.4199  0.4199
  0.2814  0.2814  0.3263  0.3263  0.3714  0.3714  0.4152  0.4152  0.5242  0.4452
  0.4452  0.4737  0.4257  0.4257  0.3755  0.3921

  free energy =  -0.143627143767E+04  energy without entropy=  -0.143619710442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4046: real time    3.4052
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5461: real time    3.5689

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2553190E-03  (-0.5937404E-03)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6308394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.3159  2.3159  1.7325  1.7325  1.3577  1.2941  1.1674  1.1674  1.0331  1.0331
  0.8835  0.8835  0.9151  0.9151  0.7357  0.7357  0.5675  0.5675  0.4045  0.4045
  0.2737  0.2737  0.3208  0.3208  0.4048  0.4048  0.4813  0.4813  0.4171  0.4171
  0.5181  0.4024  0.4024  0.3735  0.3735  0.4519  0.4519

  free energy =  -0.143627169299E+04  energy without entropy=  -0.143619739733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2235(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3224: real time    2.3226
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3903: real time    2.4201

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1670308E-04  (-0.6875489E-04)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6308394 magnetization 

  free energy =  -0.143627170970E+04  energy without entropy=  -0.143619739035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1951: real time    0.1951
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.24809-17060.89999-17326.36258   -70.61805  -323.17717    60.34281
  Hartree  2536.99089  2643.13129  2475.50655   -62.05126  -275.78304   -19.90546
  E(xc)   -3991.43356 -3989.90659 -3989.53093     0.05322    -0.65316     2.03135
  Local    2354.78044  2118.21044  2552.74249   134.93655   600.98609   -36.56330
  n-local -2674.20166 -2674.20166 -2674.20166     0.00000     0.00000     0.00000
  augment  1409.32919  1409.32919  1409.32919     0.00000     0.00000     0.00000
  Kinetic 10502.12242 10499.65514 10497.20713    12.02759    -3.45978    -7.78435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.29184   -30.31365   -30.94130    14.34805    -2.08706    -1.87896
  in kB     -17.25591   -21.53355   -21.97940    10.19226    -1.48256    -1.33474
  external pressure =      -20.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.56 kB
  Total+kin.    -0.673       3.301      -7.301      10.763      -0.792      -0.661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27170970 eV

  energy  without entropy=    -1436.19739035  energy(sigma->0) =    -1436.24693658
 
 d Force = 0.9702811E-01[-0.408E-01, 0.235E+00]  d Energy = 0.9654870E-01 0.479E-03
 d Force =-0.3300760E+01[-0.564E+01,-0.965E+00]  d Ewald  =-0.3301954E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.271710  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.873022 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5287: real time    0.5964
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36843.61 KBytes
  max/ min on nodes  :       4636.97       4575.38

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5344: real time   17.9536


--------------------------------------- Iteration   2236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0607
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7869: real time    3.7873
       DOS:  cpu time    0.0022: real time    0.6629
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9148: real time    4.5992

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7782202E-01  (-0.3716802E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6284177 magnetization 

  free energy =  -0.143634951502E+04  energy without entropy=  -0.143626739737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6481: real time    3.6485
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6420795E-02  (-0.7361221E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6269128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.3080  2.3080  1.8238  1.8238  1.3122  1.3122  1.2502  1.2502  1.0830  1.0830
  1.0303  1.0303  0.8963  0.8963  0.6675  0.6675  0.7193  0.7193  0.5252  0.5252
  0.2347  0.5383  0.5383  0.4085  0.4085  0.4194  0.4194  0.4834  0.4834  0.3414
  0.3414  0.3056  0.3850  0.3850  0.3642  0.3642  0.4538  0.3573  0.3773

  free energy =  -0.143635593581E+04  energy without entropy=  -0.143627381115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5161: real time    3.5164
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6447: real time    3.6750

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2814337E-03  (-0.4843827E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6286409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.2927  2.2927  1.7737  1.5564  1.5564  1.1797  1.1797  1.1880  1.1880  0.9633
  0.9633  0.9077  0.9077  0.6267  0.6267  0.5376  0.5376  0.5764  0.5764  0.5942
  0.4657  0.4657  0.4284  0.4284  0.3945  0.3945  0.2553  0.3193  0.3193  0.4172
  0.4172  0.3558  0.3558  0.3774  0.3365

  free energy =  -0.143635621724E+04  energy without entropy=  -0.143627414591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2236(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3021: real time    2.3023
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3761: real time    2.3958

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1373120E-04  (-0.7373014E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.6286409 magnetization 

  free energy =  -0.143635623098E+04  energy without entropy=  -0.143627432733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.46905-17078.88325-17312.02427   -71.98775  -324.55180    57.29912
  Hartree  2545.50235  2630.22490  2483.91294   -63.96338  -277.89929   -21.01777
  E(xc)   -3991.33450 -3989.74702 -3989.53089     0.12755    -0.60903     1.97307
  Local    2337.83019  2149.00992  2530.38865   137.75607   604.73918   -31.93637
  n-local -2674.08287 -2674.08287 -2674.08287     0.00000     0.00000     0.00000
  augment  1409.36174  1409.36174  1409.36174     0.00000     0.00000     0.00000
  Kinetic 10502.73754 10498.63923 10496.86023    12.23692    -3.84955    -7.85305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.08608   -31.10884   -30.74595    14.16940    -2.17048    -1.53500
  in kB     -17.10975   -22.09842   -21.84064    10.06535    -1.54182    -1.09040
  external pressure =      -20.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.65 kB
  Total+kin.    -0.407       2.456      -7.013      10.648      -0.759      -0.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.35623098 eV

  energy  without entropy=    -1436.27432733  energy(sigma->0) =    -1436.32892976
 
 d Force = 0.8514440E-01[-0.514E-01, 0.222E+00]  d Energy = 0.8452128E-01 0.623E-03
 d Force =-0.4132765E+01[-0.645E+01,-0.181E+01]  d Ewald  =-0.4133791E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.356231  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.957544 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5226: real time    0.5833
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4636.97       4577.20

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6532: real time   16.5438


--------------------------------------- Iteration   2237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7270: real time    3.7274
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8531: real time    3.8790

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6812845E-01  (-0.3806408E-02)
 number of electron     896.0000025 magnetization 
 augmentation part      199.6305001 magnetization 

  free energy =  -0.143642434569E+04  energy without entropy=  -0.143633634435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6518: real time    3.6522
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7811: real time    3.8116

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6831018E-02  (-0.7635808E-02)
 number of electron     896.0000025 magnetization 
 augmentation part      199.6290519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.3082  2.3082  1.8908  1.6351  1.6351  1.2841  1.2841  1.1208  1.1208  0.9417
  0.9417  0.9078  0.9078  0.6969  0.6969  0.5259  0.5259  0.6560  0.6560  0.5549
  0.5549  0.2481  0.3782  0.3782  0.4419  0.4419  0.5300  0.5300  0.3737  0.3737
  0.3186  0.3395  0.3395  0.4151  0.4151  0.3802  0.3905

  free energy =  -0.143643117671E+04  energy without entropy=  -0.143634348792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0617
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5145: real time    3.5148
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6519: real time    3.6706

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2910743E-03  (-0.5321606E-03)
 number of electron     896.0000025 magnetization 
 augmentation part      199.6266940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.3176  2.3176  1.8661  1.6410  1.6410  1.3183  1.3183  1.1573  1.1573  1.0338
  1.0338  0.8994  0.8994  0.7439  0.7439  0.6303  0.6303  0.5120  0.5120  0.5462
  0.5462  0.5045  0.5045  0.3760  0.3760  0.2467  0.2937  0.2937  0.5157  0.4481
  0.4481  0.3951  0.3951  0.4213  0.4213  0.3441  0.3547  0.3844

  free energy =  -0.143643146778E+04  energy without entropy=  -0.143634385364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2237(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2466: real time    2.2469
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3093: real time    2.3368

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1781122E-04  (-0.6435425E-04)
 number of electron     896.0000025 magnetization 
 augmentation part      199.6266940 magnetization 

  free energy =  -0.143643148560E+04  energy without entropy=  -0.143634371284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5557: real time    0.5561
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.69764-17097.46365-17296.28661   -73.54744  -327.21280    54.28289
  Hartree  2554.00485  2616.90606  2493.80705   -66.11004  -280.26690   -22.35413
  E(xc)   -3991.24846 -3989.58903 -3989.56191     0.21206    -0.55936     1.89658
  Local    2320.90140  2180.90339  2505.23170   140.97662   609.87356   -26.94771
  n-local -2674.01359 -2674.01359 -2674.01359     0.00000     0.00000     0.00000
  augment  1409.40003  1409.40003  1409.40003     0.00000     0.00000     0.00000
  Kinetic 10503.32613 10497.69846 10496.69665    12.37519    -4.15314    -7.98285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.95875   -31.78981   -30.35816    13.90638    -2.31864    -1.10522
  in kB     -17.01930   -22.58215   -21.56517     9.87851    -1.64707    -0.78510
  external pressure =      -20.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.70 kB
  Total+kin.    -0.221       1.703      -6.571      10.492      -0.752      -0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.43148560 eV

  energy  without entropy=    -1436.34371284  energy(sigma->0) =    -1436.40222801
 
 d Force = 0.7580383E-01[-0.597E-01, 0.211E+00]  d Energy = 0.7525462E-01 0.549E-03
 d Force =-0.4927881E+01[-0.723E+01,-0.262E+01]  d Ewald  =-0.4928728E+01 0.847E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.431486  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.032798 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5212: real time    0.5787
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4638.94       4575.66

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5522: real time   15.8163


--------------------------------------- Iteration   2238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0641
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8140: real time    3.8144
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9405: real time    3.9672

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6139671E-01  (-0.3699861E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6293735 magnetization 

  free energy =  -0.143649286450E+04  energy without entropy=  -0.143640252281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6420: real time    3.6422
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7714: real time    3.8015

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6752920E-02  (-0.7586419E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6263161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.3137  2.3137  1.9899  1.6441  1.6441  1.2921  1.2921  1.1751  1.1751  1.0919
  0.8703  0.7145  0.7145  0.6648  0.6648  0.7205  0.7205  0.6594  0.4936  0.4936
  0.3996  0.3996  0.2567  0.2567  0.3947  0.3947  0.3473  0.3473  0.4430  0.4430
  0.3456  0.3456  0.4531  0.4279  0.4279

  free energy =  -0.143649961742E+04  energy without entropy=  -0.143640877382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0640
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.5620: real time    3.5623
       DOS:  cpu time    0.0018: real time    0.6610
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6910: real time    4.3776

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2276557E-03  (-0.5598998E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6260456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.2992  2.2992  2.0932  1.6469  1.6469  1.3711  1.3711  1.1705  1.1705  1.0659
  0.8883  0.7351  0.7351  0.6971  0.6971  0.7220  0.7220  0.6435  0.5399  0.5399
  0.4083  0.4083  0.2286  0.4471  0.4471  0.3828  0.3828  0.2898  0.2898  0.3463
  0.3463  0.3668  0.4155  0.4155  0.4503  0.4263

  free energy =  -0.143649984507E+04  energy without entropy=  -0.143640951607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2238(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0823
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3726: real time    2.3728
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4355: real time    2.4820

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.8654089E-05  (-0.7716574E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.6260456 magnetization 

  free energy =  -0.143649983642E+04  energy without entropy=  -0.143640929317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.91834-17116.32370-17279.51203   -75.30031  -331.20279    51.38179
  Hartree  2561.71304  2604.12763  2503.62509   -68.33423  -283.56154   -23.68800
  E(xc)   -3991.17937 -3989.44282 -3989.64193     0.30785    -0.50933     1.79655
  Local    2304.78838  2212.55117  2478.96510   144.48766   617.10211   -21.94359
  n-local -2674.04077 -2674.04077 -2674.04077     0.00000     0.00000     0.00000
  augment  1409.43063  1409.43063  1409.43063     0.00000     0.00000     0.00000
  Kinetic 10503.81140 10496.81013 10496.77379    12.43700    -4.36365    -8.15919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.02650   -32.51920   -30.03160    13.59798    -2.53520    -0.61245
  in kB     -17.06742   -23.10028   -21.33320     9.65944    -1.80090    -0.43506
  external pressure =      -20.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.81 kB
  Total+kin.    -0.199       0.931      -6.161      10.324      -0.774       0.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.49983642 eV

  energy  without entropy=    -1436.40929317  energy(sigma->0) =    -1436.46965534
 
 d Force = 0.6878453E-01[-0.655E-01, 0.203E+00]  d Energy = 0.6835083E-01 0.434E-03
 d Force =-0.5693330E+01[-0.799E+01,-0.340E+01]  d Ewald  =-0.5694002E+01 0.672E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.499836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.101149 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5276: real time    0.5875
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4645.12       4578.89

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.7758: real time   16.6961


--------------------------------------- Iteration   2239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0722
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7262: real time    3.7266
       DOS:  cpu time    0.0018: real time    0.0066
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8522: real time    3.8922

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5592962E-01  (-0.4117347E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6261466 magnetization 

  free energy =  -0.143655577469E+04  energy without entropy=  -0.143646487749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6654: real time    3.6658
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8303

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7148643E-02  (-0.7968860E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6228951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.3000  2.3000  2.2048  1.6769  1.6769  1.5050  1.5050  1.2124  1.2124  1.0437
  0.8676  0.8676  0.8470  0.7671  0.7671  0.7068  0.7068  0.5891  0.5891  0.6140
  0.4193  0.4193  0.4697  0.4697  0.2519  0.2519  0.3702  0.3702  0.4482  0.4482
  0.3160  0.3722  0.3722  0.3360  0.3713  0.4402  0.4402  0.4258

  free energy =  -0.143656292334E+04  energy without entropy=  -0.143647208843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0645
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3452: real time    3.3455
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4727: real time    3.5042

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3165006E-03  (-0.4631014E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6242204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.3076  2.3076  2.0436  1.6324  1.6324  1.5917  1.5917  1.1882  1.1882  1.0704
  0.9747  0.8920  0.8920  0.6677  0.6677  0.7493  0.6714  0.6714  0.5351  0.5351
  0.5889  0.5889  0.3411  0.3411  0.2505  0.2653  0.5150  0.4202  0.4202  0.4543
  0.4543  0.3054  0.3512  0.3512  0.4073  0.4073  0.3644  0.3946  0.4358

  free energy =  -0.143656323984E+04  energy without entropy=  -0.143647248571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2239(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0690
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2172: real time    2.2174
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2899: real time    2.3146

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1867024E-04  (-0.5608928E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6242204 magnetization 

  free energy =  -0.143656325851E+04  energy without entropy=  -0.143647255852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.10096-17135.15969-17262.06203   -77.25447  -336.55688    48.66448
  Hartree  2570.27287  2591.86340  2513.81651   -70.40696  -287.80780   -24.99466
  E(xc)   -3991.11975 -3989.30122 -3989.74775     0.41302    -0.45574     1.68467
  Local    2287.92992  2243.77422  2451.76652   147.98251   626.50848   -16.98231
  n-local -2674.12433 -2674.12433 -2674.12433     0.00000     0.00000     0.00000
  augment  1409.45161  1409.45161  1409.45161     0.00000     0.00000     0.00000
  Kinetic 10504.19347 10496.07390 10497.10293    12.42969    -4.48744    -8.43814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.12865   -33.05359   -29.42802    13.16380    -2.79939    -0.06595
  in kB     -17.13998   -23.47989   -20.90443     9.35102    -1.98857    -0.04684
  external pressure =      -20.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.82 kB
  Total+kin.    -0.229       0.316      -5.544      10.085      -0.811       0.664


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.56325851 eV

  energy  without entropy=    -1436.47255852  energy(sigma->0) =    -1436.53302518
 
 d Force = 0.6409470E-01[-0.691E-01, 0.197E+00]  d Energy = 0.6342209E-01 0.673E-03
 d Force =-0.6430586E+01[-0.871E+01,-0.415E+01]  d Ewald  =-0.6431114E+01 0.527E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.563259  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.164571 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5253: real time    0.5872
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4644.84       4578.61

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3602: real time   15.6141


--------------------------------------- Iteration   2240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0624
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7793: real time    3.7796
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9053: real time    3.9306

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5177034E-01  (-0.4503881E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6282836 magnetization 

  free energy =  -0.143661501017E+04  energy without entropy=  -0.143652606013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0647
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6119: real time    3.6122
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7497: real time    3.7709

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7830666E-02  (-0.8657533E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6246093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.2669  2.2669  2.0995  1.8264  1.8264  1.4019  1.4019  1.2150  1.0408  1.0408
  0.7562  0.7562  0.8385  0.7496  0.7496  0.6161  0.6161  0.4261  0.4261  0.5085
  0.5085  0.3882  0.3882  0.2594  0.2594  0.4870  0.4870  0.5017  0.4277  0.4277
  0.4425  0.3543  0.3543  0.3432  0.3432  0.3109

  free energy =  -0.143662284084E+04  energy without entropy=  -0.143653404688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0655
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4795: real time    3.4798
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6175: real time    3.6412

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3525457E-03  (-0.5370767E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6257100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.2863  2.2863  2.0907  1.8363  1.8363  1.4175  1.4175  1.2085  1.0149  1.0149
  0.8103  0.8103  0.8679  0.7658  0.7658  0.5824  0.5824  0.5680  0.5680  0.4959
  0.4959  0.4163  0.4163  0.2411  0.3850  0.3850  0.2744  0.4738  0.4738  0.4387
  0.4387  0.4371  0.3114  0.3456  0.3456  0.3528  0.3528

  free energy =  -0.143662319339E+04  energy without entropy=  -0.143653429480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2240(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1934: real time    2.1937
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2623: real time    2.2842

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3073981E-04  (-0.5705712E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6257100 magnetization 

  free energy =  -0.143662322413E+04  energy without entropy=  -0.143653430664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0646: real time    0.0888
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0427
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.19553-17153.68655-17244.29076   -79.42124  -343.29761    46.17543
  Hartree  2578.63249  2579.97768  2524.26678   -72.46309  -292.79516   -26.57978
  E(xc)   -3991.06477 -3989.16445 -3989.87576     0.51879    -0.40265     1.55074
  Local    2271.24515  2274.32002  2423.91197   151.66013   637.87922   -11.88099
  n-local -2674.29253 -2674.29253 -2674.29253     0.00000     0.00000     0.00000
  augment  1409.48799  1409.48799  1409.48799     0.00000     0.00000     0.00000
  Kinetic 10504.44826 10495.47681 10497.67811    12.39029    -4.48529    -8.75019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.37041   -33.51250   -28.74568    12.68488    -3.10150     0.51521
  in kB     -17.31172   -23.80588   -20.41973     9.01081    -2.20317     0.36598
  external pressure =      -20.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.82 kB
  Total+kin.    -0.384      -0.225      -4.863       9.833      -0.859       1.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62322413 eV

  energy  without entropy=    -1436.53430664  energy(sigma->0) =    -1436.59358496
 
 d Force = 0.6061007E-01[-0.723E-01, 0.194E+00]  d Energy = 0.5996562E-01 0.644E-03
 d Force =-0.7149505E+01[-0.943E+01,-0.487E+01]  d Ewald  =-0.7149889E+01 0.384E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1578


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0152

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.623224  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.224537 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5288: real time    0.6647
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4642.17       4575.38

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4785: real time   15.9289


--------------------------------------- Iteration   2241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7234: real time    3.7238
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8497: real time    3.8803

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4823034E-01  (-0.5054201E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6299904 magnetization 

  free energy =  -0.143667142373E+04  energy without entropy=  -0.143658542299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0657
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6199: real time    3.6203
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7529: real time    3.7811

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8696593E-02  (-0.9356186E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6251638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.2786  2.2786  2.0755  1.8785  1.8785  1.4153  1.4153  0.9541  0.9541  1.0710
  1.0710  0.9943  0.9943  0.7582  0.7582  0.5993  0.5993  0.5837  0.5837  0.6346
  0.4301  0.4301  0.4974  0.4974  0.5363  0.3918  0.3918  0.2443  0.4601  0.4601
  0.2725  0.3695  0.3695  0.4002  0.4002  0.3155  0.3155  0.3572  0.3373

  free energy =  -0.143668012032E+04  energy without entropy=  -0.143659421248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0644
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4183: real time    3.4186
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0607
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5563: real time    3.5801

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4150752E-03  (-0.5628112E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6261606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1964  2.1964  1.7409  1.6766  1.5077  1.5077  1.2853  1.2853  1.0858  1.0858
  0.9140  0.9140  0.7208  0.7208  0.6261  0.6261  0.5866  0.5475  0.5475  0.4659
  0.4659  0.3792  0.3792  0.3962  0.3962  0.2503  0.3007  0.3007  0.4595  0.3984
  0.3984  0.4002  0.3511  0.3329  0.3251

  free energy =  -0.143668053539E+04  energy without entropy=  -0.143659481986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2241(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0766
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2492: real time    2.2495
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3303: real time    2.3538

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3954976E-04  (-0.7117189E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.6261606 magnetization 

  free energy =  -0.143668057494E+04  energy without entropy=  -0.143659473868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5678: real time    0.5680
    STRESS:  cpu time    0.2069: real time    0.2070
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.13912-17171.64619-17226.53248   -81.81656  -351.42950    43.93536
  Hartree  2586.69618  2568.87605  2534.72233   -74.65820  -298.61081   -27.98942
  E(xc)   -3991.01768 -3989.03936 -3990.02966     0.62323    -0.35725     1.39676
  Local    2254.80184  2303.53474  2395.98962   155.64830   651.27422    -7.17073
  n-local -2674.49895 -2674.49895 -2674.49895     0.00000     0.00000     0.00000
  augment  1409.52029  1409.52029  1409.52029     0.00000     0.00000     0.00000
  Kinetic 10504.53936 10495.01516 10498.44749    12.32746    -4.37608    -9.09171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.72955   -33.86975   -28.01283    12.12422    -3.49942     1.08026
  in kB     -17.56684   -24.05965   -19.89915     8.61254    -2.48584     0.76737
  external pressure =      -20.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.82 kB
  Total+kin.    -0.646      -0.673      -4.143       9.539      -0.963       1.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.68057494 eV

  energy  without entropy=    -1436.59473868  energy(sigma->0) =    -1436.65196286
 
 d Force = 0.5761382E-01[-0.747E-01, 0.190E+00]  d Energy = 0.5735082E-01 0.263E-03
 d Force =-0.7854753E+01[-0.101E+02,-0.558E+01]  d Ewald  =-0.7855037E+01 0.284E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1061


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.680575  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.281888 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5293: real time    0.6010
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4644.28       4576.92

    ORTHCH:  cpu time    0.2589: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4623: real time   15.7162


--------------------------------------- Iteration   2242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7682: real time    3.7685
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9218

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4613206E-01  (-0.4778971E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6305564 magnetization 

  free energy =  -0.143672666746E+04  energy without entropy=  -0.143664423509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0624
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6508: real time    3.6511
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    3.8085

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8316864E-02  (-0.9013698E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6283772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.1749  2.1749  1.7301  1.5923  1.5923  1.5676  1.4407  1.4407  1.1735  1.1735
  0.8996  0.8996  0.6065  0.6065  0.6736  0.6736  0.6904  0.5058  0.5058  0.4339
  0.4339  0.5594  0.5594  0.3344  0.3344  0.2652  0.2652  0.3152  0.3152  0.4314
  0.4314  0.4472  0.4472  0.4011  0.3847  0.3441  0.3441

  free energy =  -0.143673498432E+04  energy without entropy=  -0.143665270206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0659
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4314: real time    3.4333
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5713: real time    3.5944

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3591115E-03  (-0.4981709E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6280836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1779  2.1779  1.7302  1.6360  1.6360  1.5194  1.5194  1.3300  1.2053  1.2053
  0.9149  0.9149  0.6377  0.6377  0.7474  0.6852  0.6852  0.5275  0.5275  0.4778
  0.4778  0.5350  0.5350  0.3460  0.3460  0.2632  0.2632  0.3740  0.3740  0.4397
  0.4397  0.4465  0.4465  0.2806  0.3957  0.3791  0.3360  0.3360

  free energy =  -0.143673534343E+04  energy without entropy=  -0.143665299865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2242(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2082: real time    2.2084
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2736: real time    2.3001

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3366057E-04  (-0.5180643E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6280836 magnetization 

  free energy =  -0.143673537709E+04  energy without entropy=  -0.143665312547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.86096-17188.80818-17209.10020   -84.45796  -360.93849    41.93990
  Hartree  2595.12850  2558.68327  2544.66149   -76.93012  -305.17991   -29.33872
  E(xc)   -3990.97875 -3988.92629 -3990.20591     0.72083    -0.31434     1.22511
  Local    2237.92113  2331.06390  2368.87342   159.91351   666.67669    -2.73971
  n-local -2674.69320 -2674.69320 -2674.69320     0.00000     0.00000     0.00000
  augment  1409.55198  1409.55198  1409.55198     0.00000     0.00000     0.00000
  Kinetic 10504.41632 10494.68552 10499.35686    12.28344    -4.18815    -9.41006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.14646   -34.07450   -27.18704    11.52970    -3.94419     1.67652
  in kB     -17.86299   -24.20510   -19.31253     8.19022    -2.80179     1.19093
  external pressure =      -20.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.77 kB
  Total+kin.    -0.973      -0.992      -3.356       9.233      -1.093       1.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.73537709 eV

  energy  without entropy=    -1436.65312547  energy(sigma->0) =    -1436.70795989
 
 d Force = 0.5519345E-01[-0.767E-01, 0.187E+00]  d Energy = 0.5480215E-01 0.391E-03
 d Force =-0.8548025E+01[-0.108E+02,-0.628E+01]  d Ewald  =-0.8548253E+01 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.735377  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.336690 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5324: real time    0.5995
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4643.44       4574.53

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4657: real time   15.7159


--------------------------------------- Iteration   2243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0614
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6668: real time    3.6672
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7944: real time    3.8185

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4369941E-01  (-0.5118205E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6324452 magnetization 

  free energy =  -0.143677904284E+04  energy without entropy=  -0.143670011666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0642
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6468: real time    3.6472
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8067

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8289781E-02  (-0.8917252E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6275189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.1774  2.0861  1.6332  1.6332  1.4427  1.4225  1.4225  1.2365  1.0407  0.8283
  0.8283  0.8929  0.8929  0.8941  0.6883  0.5704  0.5704  0.5211  0.5211  0.4378
  0.4378  0.3668  0.3668  0.2355  0.2731  0.2731  0.3255  0.3255  0.4114  0.4114
  0.4671  0.4671  0.3720  0.4423  0.4224

  free energy =  -0.143678733262E+04  energy without entropy=  -0.143670851308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0634
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.4796: real time    3.4799
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6094: real time    3.6374

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3943352E-03  (-0.5089366E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6291309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1593  2.0762  1.7004  1.7004  1.4288  1.4288  1.3766  1.3766  1.1916  0.8134
  0.8134  0.8870  0.8870  0.8638  0.5655  0.5655  0.6554  0.5377  0.5377  0.2128
  0.3708  0.3708  0.5418  0.5418  0.3987  0.3987  0.2868  0.2868  0.3160  0.3160
  0.4142  0.4142  0.4631  0.3733  0.4376  0.4134

  free energy =  -0.143678772696E+04  energy without entropy=  -0.143670900744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2243(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0644
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2906: real time    2.2909
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3543: real time    2.3830

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1247725E-04  (-0.6008192E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6291309 magnetization 

  free energy =  -0.143678773943E+04  energy without entropy=  -0.143670889336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.28672-17204.97292-17192.27959   -87.36544  -371.78597    40.15979
  Hartree  2603.41550  2549.42084  2554.61886   -79.49490  -312.53505   -30.61515
  E(xc)   -3990.94922 -3988.82563 -3990.39103     0.80793    -0.27067     1.03615
  Local    2220.99432  2356.64741  2342.32077   164.65154   684.15213     1.36861
  n-local -2674.86823 -2674.86823 -2674.86823     0.00000     0.00000     0.00000
  augment  1409.57763  1409.57763  1409.57763     0.00000     0.00000     0.00000
  Kinetic 10504.10646 10494.52927 10500.32437    12.26915    -3.95274    -9.69374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.64173   -34.12310   -26.32868    10.86828    -4.39229     2.25567
  in kB     -18.21481   -24.23962   -18.70280     7.72037    -3.12010     1.60233
  external pressure =      -20.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.70 kB
  Total+kin.    -1.374      -1.179      -2.545       8.888      -1.224       2.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.78773943 eV

  energy  without entropy=    -1436.70889336  energy(sigma->0) =    -1436.76145741
 
 d Force = 0.5261400E-01[-0.793E-01, 0.185E+00]  d Energy = 0.5236234E-01 0.252E-03
 d Force =-0.9230195E+01[-0.115E+02,-0.696E+01]  d Ewald  =-0.9230386E+01 0.191E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.787739  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.389052 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5312: real time    0.5933
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4646.25       4571.58

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5021: real time   15.7316


--------------------------------------- Iteration   2244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0633
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.7641: real time    3.7645
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8930: real time    3.9189

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4009893E-01  (-0.5524617E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6336602 magnetization 

  free energy =  -0.143682782588E+04  energy without entropy=  -0.143675176216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0707
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6399: real time    3.6402
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8058

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8477629E-02  (-0.9149972E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6303764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.1415  2.1152  1.7723  1.7723  1.4535  1.4535  1.4139  1.4139  1.2649  0.7813
  0.7813  0.9250  0.9250  0.8325  0.8325  0.8317  0.5445  0.5445  0.5856  0.5439
  0.5439  0.2423  0.2423  0.3404  0.3404  0.4374  0.4374  0.2876  0.4024  0.4024
  0.3236  0.4830  0.3679  0.3679  0.4282  0.4282  0.4259  0.3876

  free energy =  -0.143683630351E+04  energy without entropy=  -0.143676035463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0690
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4133: real time    3.4136
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5440: real time    3.5777

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3936116E-03  (-0.4860153E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6313633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1366  2.1366  1.7992  1.7992  1.5188  1.4644  1.4644  1.2271  1.2271  1.0473
  1.0473  0.8050  0.8050  0.8584  0.8584  0.8174  0.5391  0.5391  0.5432  0.5432
  0.4404  0.4404  0.3394  0.3394  0.2488  0.2666  0.2666  0.5527  0.5527  0.4018
  0.4018  0.3655  0.3655  0.3467  0.3699  0.4812  0.4812  0.4334  0.4334

  free energy =  -0.143683669713E+04  energy without entropy=  -0.143676087716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2244(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0811
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2513: real time    2.2516
       DOS:  cpu time    0.0018: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3285: real time    2.3611

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3242098E-04  (-0.5502515E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.6313633 magnetization 

  free energy =  -0.143683672955E+04  energy without entropy=  -0.143676094393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5684: real time    0.5686
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.34400-17219.97158-17176.32454   -90.55875  -383.90795    38.54388
  Hartree  2611.57948  2541.35878  2564.02873   -82.29675  -320.50421   -31.70532
  E(xc)   -3990.91865 -3988.72900 -3990.57445     0.88063    -0.22654     0.83282
  Local    2203.94555  2379.80810  2317.13039   169.86173   703.48576     5.10489
  n-local -2675.04450 -2675.04450 -2675.04450     0.00000     0.00000     0.00000
  augment  1409.61864  1409.61864  1409.61864     0.00000     0.00000     0.00000
  Kinetic 10503.65616 10494.54954 10501.33962    12.30189    -3.70577    -9.91410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.13880   -34.04150   -25.45760    10.18876    -4.85871     2.86217
  in kB     -18.56791   -24.18166   -18.08401     7.23767    -3.45142     2.03316
  external pressure =      -20.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.59 kB
  Total+kin.    -1.792      -1.256      -1.728       8.535      -1.370       2.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83672955 eV

  energy  without entropy=    -1436.76094393  energy(sigma->0) =    -1436.81146767
 
 d Force = 0.4907241E-01[-0.831E-01, 0.181E+00]  d Energy = 0.4899011E-01 0.823E-04
 d Force =-0.9898953E+01[-0.122E+02,-0.763E+01]  d Ewald  =-0.9899162E+01 0.209E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.836730  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.438042 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5208: real time    0.5924
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4648.78       4570.17

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5006: real time   15.7807


--------------------------------------- Iteration   2245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0678
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6611: real time    3.6614
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8181

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3743255E-01  (-0.4242161E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6381435 magnetization 

  free energy =  -0.143687412967E+04  energy without entropy=  -0.143680081544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1077
    SETDIJ:  cpu time    0.0251: real time    0.0261
     EDDAV:  cpu time    3.6400: real time    3.6403
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7692: real time    3.8425

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6911447E-02  (-0.7597584E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6348557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.1393  2.1393  1.8013  1.7855  1.5418  1.5418  1.2794  1.2794  0.9679  0.9679
  0.8356  0.8356  0.8538  0.8009  0.8009  0.6765  0.5337  0.5337  0.3113  0.3113
  0.5186  0.5186  0.4268  0.4268  0.2474  0.4261  0.4261  0.4653  0.2982  0.3381
  0.3381  0.3741  0.3741  0.3654  0.3896  0.3896

  free energy =  -0.143688104112E+04  energy without entropy=  -0.143680769537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0686
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4030: real time    3.4033
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5403: real time    3.5666

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2756411E-03  (-0.4347092E-03)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6346004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1307  2.1307  1.8546  1.8546  1.5373  1.5373  1.2744  1.2744  1.0493  1.0493
  0.8471  0.8471  0.8596  0.7583  0.7583  0.6974  0.5332  0.5332  0.5638  0.5638
  0.4974  0.4974  0.3158  0.3158  0.3962  0.3962  0.2730  0.2955  0.3932  0.3932
  0.4293  0.4293  0.3314  0.3314  0.3864  0.3864  0.3560

  free energy =  -0.143688131676E+04  energy without entropy=  -0.143680795605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2245(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0697
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1835: real time    2.1837
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2479: real time    2.2814

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1817766E-04  (-0.4776256E-04)
 number of electron     896.0000140 magnetization 
 augmentation part      199.6346004 magnetization 

  free energy =  -0.143688133494E+04  energy without entropy=  -0.143680805668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.97017-17233.66620-17161.45805   -94.05760  -397.21416    37.02107
  Hartree  2619.95907  2534.23220  2572.81122   -85.30581  -329.40977   -32.95084
  E(xc)   -3990.89733 -3988.64374 -3990.76248     0.94399    -0.18200     0.61119
  Local    2186.31223  2400.68667  2293.63208   175.57577   724.96179     8.79833
  n-local -2675.16104 -2675.16104 -2675.16104     0.00000     0.00000     0.00000
  augment  1409.65327  1409.65327  1409.65327     0.00000     0.00000     0.00000
  Kinetic 10503.05504 10494.69443 10502.34032    12.34171    -3.47897   -10.04650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.68041   -33.83590   -24.57616     9.49807    -5.32310     3.43325
  in kB     -18.95265   -24.03561   -17.45788     6.74703    -3.78131     2.43884
  external pressure =      -20.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.46 kB
  Total+kin.    -2.256      -1.229      -0.908       8.173      -1.523       2.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.88133494 eV

  energy  without entropy=    -1436.80805668  energy(sigma->0) =    -1436.85690885
 
 d Force = 0.4474716E-01[-0.874E-01, 0.177E+00]  d Energy = 0.4460539E-01 0.142E-03
 d Force =-0.1054562E+02[-0.128E+02,-0.828E+01]  d Ewald  =-0.1054586E+02 0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.881335  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.482648 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5360: real time    0.6011
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4645.83       4574.53

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3184: real time   15.6105


--------------------------------------- Iteration   2246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0642
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6876: real time    3.6878
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8422

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3203731E-01  (-0.3905485E-02)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6390693 magnetization 

  free energy =  -0.143691335407E+04  energy without entropy=  -0.143684179996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0655
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6667: real time    3.6670
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8272

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7152860E-02  (-0.7823170E-02)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6356623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.0923  2.0923  1.9139  1.9139  1.4958  1.4958  1.3093  1.3093  1.2053  1.2053
  0.8595  0.8595  0.8975  0.8355  0.8355  0.6666  0.6666  0.6704  0.5988  0.5988
  0.4714  0.4714  0.2130  0.3434  0.3434  0.4035  0.4035  0.4443  0.4443  0.4845
  0.3138  0.3138  0.4291  0.3960  0.3960  0.3296  0.3296  0.3705  0.3705

  free energy =  -0.143692050693E+04  energy without entropy=  -0.143684927353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0629
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3529: real time    3.3532
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    3.4894: real time    3.5133

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2941219E-03  (-0.4277935E-03)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6362514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1557  2.0783  2.0783  1.6765  1.4798  1.4798  1.2399  1.2399  1.1033  1.1033
  0.8775  0.8775  0.8867  0.7794  0.7794  0.6136  0.6136  0.4472  0.4472  0.1757
  0.5446  0.5446  0.3055  0.3055  0.4476  0.4476  0.2854  0.4522  0.4522  0.3760
  0.3760  0.3499  0.3499  0.3930  0.3930

  free energy =  -0.143692080105E+04  energy without entropy=  -0.143684959564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2246(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0689
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.2353: real time    2.2355
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2984: real time    2.3299

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3733412E-04  (-0.5442673E-04)
 number of electron     896.0000298 magnetization 
 augmentation part      199.6362514 magnetization 

  free energy =  -0.143692083838E+04  energy without entropy=  -0.143684964850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.11526-17245.94991-17147.86867   -97.87924  -411.59052    35.50496
  Hartree  2628.60922  2528.51313  2580.91865   -88.60317  -338.93872   -34.12404
  E(xc)   -3990.89115 -3988.57408 -3990.95484     0.98798    -0.13674     0.37771
  Local    2168.02253  2418.71188  2272.07602   181.85956   748.17815    12.30626
  n-local -2675.18824 -2675.18824 -2675.18824     0.00000     0.00000     0.00000
  augment  1409.67136  1409.67136  1409.67136     0.00000     0.00000     0.00000
  Kinetic 10502.32602 10494.94585 10503.26290    12.39516    -3.28737   -10.10899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.19698   -33.50148   -23.71429     8.76028    -5.77520     3.95590
  in kB     -19.31960   -23.79805   -16.84564     6.22294    -4.10246     2.81011
  external pressure =      -19.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.30 kB
  Total+kin.    -2.710      -1.097      -0.105       7.770      -1.681       3.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92083838 eV

  energy  without entropy=    -1436.84964850  energy(sigma->0) =    -1436.89710842
 
 d Force = 0.3973385E-01[-0.928E-01, 0.172E+00]  d Energy = 0.3950344E-01 0.230E-03
 d Force =-0.1116031E+02[-0.134E+02,-0.890E+01]  d Ewald  =-0.1116061E+02 0.300E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.920838  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.522151 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5295: real time    0.6058
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4644.28       4575.94

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3550: real time   15.6164


--------------------------------------- Iteration   2247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7074: real time    3.7077
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8350: real time    3.8697

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2619725E-01  (-0.4418232E-02)
 number of electron     896.0000407 magnetization 
 augmentation part      199.6396307 magnetization 

  free energy =  -0.143694699830E+04  energy without entropy=  -0.143687742899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0568: real time    0.0923
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6249: real time    3.6252
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7756: real time    3.8118

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7578669E-02  (-0.8256736E-02)
 number of electron     896.0000407 magnetization 
 augmentation part      199.6404260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.1480  2.0537  2.0537  1.6211  1.4888  1.4888  1.3004  1.3004  1.0477  1.0477
  1.0123  1.0123  0.8897  0.8897  0.7812  0.7197  0.7197  0.4669  0.4669  0.5799
  0.5799  0.1865  0.4299  0.4299  0.4634  0.4634  0.4026  0.4026  0.3236  0.3236
  0.3195  0.3195  0.3751  0.3751  0.4266  0.3919  0.3723

  free energy =  -0.143695457697E+04  energy without entropy=  -0.143688498530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0644
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4638: real time    3.4641
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6010: real time    3.6232

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3247174E-03  (-0.4675724E-03)
 number of electron     896.0000407 magnetization 
 augmentation part      199.6388382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.0779  2.0779  2.0641  1.8990  1.5410  1.5410  1.2617  1.2617  1.0948  1.0948
  1.0376  1.0376  0.8704  0.8704  0.7781  0.7007  0.7007  0.6002  0.6002  0.4622
  0.4622  0.2039  0.4798  0.4798  0.4130  0.4130  0.3101  0.3101  0.4040  0.4040
  0.4466  0.4466  0.3187  0.3187  0.3660  0.3660  0.3712  0.3712

  free energy =  -0.143695490169E+04  energy without entropy=  -0.143688538308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2247(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0618
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1743: real time    2.1748
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2464: real time    2.2646

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2428325E-04  (-0.4731982E-04)
 number of electron     896.0000407 magnetization 
 augmentation part      199.6388382 magnetization 

  free energy =  -0.143695492597E+04  energy without entropy=  -0.143688535654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.74552-17256.74188-17135.71385  -102.03739  -426.89946    33.89556
  Hartree  2637.50659  2523.50664  2588.27804   -92.20194  -348.96354   -35.41989
  E(xc)   -3990.89638 -3988.51017 -3991.14452     1.01847    -0.09249     0.12975
  Local    2148.98892  2434.49195  2252.59945   188.85352   772.87668    15.90392
  n-local -2675.16321 -2675.16321 -2675.16321     0.00000     0.00000     0.00000
  augment  1409.68839  1409.68839  1409.68839     0.00000     0.00000     0.00000
  Kinetic 10501.55336 10495.27282 10504.11427    12.40806    -3.16013   -10.09576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.69934   -33.08693   -22.97292     8.04072    -6.23894     4.41359
  in kB     -19.67645   -23.50357   -16.31900     5.71179    -4.43188     3.13523
  external pressure =      -19.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.15 kB
  Total+kin.    -3.162      -0.897       0.607       7.369      -1.864       3.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.95492597 eV

  energy  without entropy=    -1436.88535654  energy(sigma->0) =    -1436.93173616
 
 d Force = 0.3433940E-01[-0.981E-01, 0.167E+00]  d Energy = 0.3408759E-01 0.252E-03
 d Force =-0.1173226E+02[-0.140E+02,-0.948E+01]  d Ewald  =-0.1173262E+02 0.357E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.954926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.556239 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5313: real time    0.5938
    FEWALD:  cpu time    0.0091: real time    0.0096

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4646.95       4577.62

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4103: real time   15.6977


--------------------------------------- Iteration   2248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0631
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7495: real time    3.7499
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8759: real time    3.9021

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1992960E-01  (-0.5490288E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.6449344 magnetization 

  free energy =  -0.143697483129E+04  energy without entropy=  -0.143690600446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0634
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6359: real time    3.6362
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.7939

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8600571E-02  (-0.9224828E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.6410964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2523  1.9692  1.9692  1.6649  1.4491  1.4491  1.1098  1.1098  1.1802  1.1201
  1.1201  0.9023  0.9023  0.5835  0.5835  0.6985  0.6320  0.6320  0.5366  0.5366
  0.4306  0.4306  0.2081  0.4017  0.4017  0.4688  0.4162  0.4162  0.3780  0.3780
  0.2800  0.3226  0.3226  0.3434  0.4049

  free energy =  -0.143698343186E+04  energy without entropy=  -0.143691500731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0619
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4916: real time    3.4919
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6206: real time    3.6483

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3865304E-03  (-0.5376091E-03)
 number of electron     896.0000375 magnetization 
 augmentation part      199.6411543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2506  1.9784  1.9784  1.6951  1.4304  1.4304  1.0824  1.0824  1.1867  1.1633
  1.1633  0.9136  0.9136  0.5984  0.5984  0.7258  0.7258  0.6571  0.1604  0.4297
  0.4297  0.5045  0.5045  0.4093  0.4093  0.4481  0.4481  0.2796  0.3891  0.3891
  0.3403  0.3403  0.3352  0.3352  0.4255  0.4230

  free energy =  -0.143698381839E+04  energy without entropy=  -0.143691514286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2248(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0656
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2700: real time    2.2703
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3434: real time    2.3645

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.6423921E-05  (-0.5990977E-04)
 number of electron     896.0000375 magnetization 
 augmentation part      199.6411543 magnetization 

  free energy =  -0.143698382481E+04  energy without entropy=  -0.143691531210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0421: real time    0.0423
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.84676-17265.98988-17125.11665  -106.54223  -442.98550    32.08604
  Hartree  2645.85766  2520.06452  2594.58870   -96.48918  -359.61047   -36.67586
  E(xc)   -3990.92010 -3988.45974 -3991.33644     1.03365    -0.04590    -0.12479
  Local    2130.01009  2447.04696  2235.66815   196.96797   799.12535    19.53848
  n-local -2675.11203 -2675.11203 -2675.11203     0.00000     0.00000     0.00000
  augment  1409.68057  1409.68057  1409.68057     0.00000     0.00000     0.00000
  Kinetic 10500.76643 10495.65505 10504.88343    12.34570    -3.13208   -10.04960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.19562   -32.74604   -22.37575     7.31590    -6.64860     4.77427
  in kB     -20.02899   -23.26142   -15.89480     5.19691    -4.72288     3.39144
  external pressure =      -19.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.05 kB
  Total+kin.    -3.612      -0.743       1.213       6.944      -2.029       3.547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.98382481 eV

  energy  without entropy=    -1436.91531210  energy(sigma->0) =    -1436.96098724
 
 d Force = 0.2936879E-01[-0.103E+00, 0.162E+00]  d Energy = 0.2889884E-01 0.470E-03
 d Force =-0.1224744E+02[-0.145E+02,-0.100E+02]  d Ewald  =-0.1224785E+02 0.418E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.983825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.585137 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5280: real time    0.6478
    FEWALD:  cpu time    0.0082: real time    0.0085

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4640.48       4578.33

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5649: real time   15.8879


--------------------------------------- Iteration   2249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0810
    SETDIJ:  cpu time    0.0254: real time    0.0261
     EDDAV:  cpu time    3.7739: real time    3.7746
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9064: real time    3.9474

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1639136E-01  (-0.5201726E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6433555 magnetization 

  free energy =  -0.143700020975E+04  energy without entropy=  -0.143693248917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0789
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    3.6739: real time    3.6742
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8043: real time    3.8478

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7746939E-02  (-0.8433235E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6420756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.2464  1.9946  1.9946  1.6594  1.6594  1.3864  1.3864  1.1047  1.1047  1.0623
  1.0623  0.9235  0.9235  0.6656  0.6656  0.7958  0.7958  0.4848  0.4848  0.6716
  0.2175  0.4108  0.4108  0.4637  0.4637  0.5437  0.5437  0.3382  0.3382  0.2770
  0.3457  0.3457  0.3404  0.3404  0.4226  0.4226  0.4194  0.4194

  free energy =  -0.143700795669E+04  energy without entropy=  -0.143694009559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0754
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3635: real time    3.3638
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5086: real time    3.5345

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3311784E-03  (-0.4557898E-03)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6424861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2323  1.9228  1.9228  1.8054  1.6278  1.4017  1.4017  1.1094  1.1094  1.0591
  1.0591  1.0292  0.9642  0.9642  0.6551  0.6551  0.7154  0.7154  0.4589  0.4589
  0.4760  0.4760  0.5334  0.5334  0.4480  0.4480  0.3646  0.3646  0.2349  0.3134
  0.3134  0.2930  0.4024  0.4024  0.4346  0.4346  0.3252  0.3583  0.3583

  free energy =  -0.143700828787E+04  energy without entropy=  -0.143694040369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2249(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0810
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1648: real time    2.1650
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2293: real time    2.2742

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2063371E-04  (-0.4772828E-04)
 number of electron     896.0000221 magnetization 
 augmentation part      199.6424861 magnetization 

  free energy =  -0.143700830850E+04  energy without entropy=  -0.143694035063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5595: real time    0.5602
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0651: real time    0.0666
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17061.43088-17273.66380-17116.16708  -111.40089  -459.68060    29.96600
  Hartree  2654.90628  2517.98481  2600.12221  -101.18119  -370.82059   -38.21719
  E(xc)   -3990.94918 -3988.40869 -3991.51085     1.03801    -0.00005    -0.38403
  Local    2109.93357  2456.70079  2221.25416   205.99384   826.66542    23.63348
  n-local -2675.00306 -2675.00306 -2675.00306     0.00000     0.00000     0.00000
  augment  1409.68493  1409.68493  1409.68493     0.00000     0.00000     0.00000
  Kinetic 10499.98706 10496.08569 10505.53372    12.16650    -3.20932    -9.99179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.50277   -32.25081   -21.71745     6.61627    -7.04514     5.00647
  in kB     -20.24717   -22.90962   -15.42717     4.69992    -5.00457     3.55639
  external pressure =      -19.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.85 kB
  Total+kin.    -3.929      -0.475       1.859       6.513      -2.208       3.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.00830850 eV

  energy  without entropy=    -1436.94035063  energy(sigma->0) =    -1436.98565588
 
 d Force = 0.2503665E-01[-0.107E+00, 0.157E+00]  d Energy = 0.2448369E-01 0.553E-03
 d Force =-0.1269166E+02[-0.149E+02,-0.105E+02]  d Ewald  =-0.1269210E+02 0.441E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.008309  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.609621 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5411: real time    0.6068
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4637.11       4579.31

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4213: real time   15.8305


--------------------------------------- Iteration   2250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0787
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7693: real time    3.7696
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9023: real time    3.9389

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1375230E-01  (-0.4275453E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6476172 magnetization 

  free energy =  -0.143702204017E+04  energy without entropy=  -0.143695376284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0773
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6841: real time    3.6844
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8296: real time    3.8566

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7067076E-02  (-0.7718421E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6454659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1515  2.1515  1.6528  1.6528  1.5775  1.4697  1.4697  1.1786  1.1024  1.1024
  0.9624  0.9624  0.8529  0.6122  0.6122  0.4791  0.4791  0.6023  0.6023  0.5388
  0.5388  0.3922  0.3922  0.4929  0.4929  0.2738  0.2738  0.3385  0.3385  0.3363
  0.3363  0.4173  0.4173  0.3472  0.4137  0.4137

  free energy =  -0.143702910724E+04  energy without entropy=  -0.143696116287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0810
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3718: real time    3.3721
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5185: real time    3.5475

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2808028E-03  (-0.4393515E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6461969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.0390  2.0390  1.8706  1.8706  1.6255  1.4074  1.4074  1.1458  1.1078  1.1078
  0.9835  0.9835  0.6880  0.6880  0.8264  0.4750  0.4750  0.5539  0.5539  0.5830
  0.5830  0.5632  0.4268  0.4268  0.4840  0.4840  0.2879  0.2879  0.3583  0.3583
  0.2866  0.3294  0.3294  0.3464  0.4096  0.3930  0.3930

  free energy =  -0.143702938805E+04  energy without entropy=  -0.143696137361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2250(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0669
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1908: real time    2.1910
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2624: real time    2.2863

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1925091E-04  (-0.5207334E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.6461969 magnetization 

  free energy =  -0.143702940730E+04  energy without entropy=  -0.143696144514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2109: real time    0.2109
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.53256-17279.75476-17108.92115  -116.61557  -476.80678    27.42515
  Hartree  2664.15807  2516.59181  2604.85684  -106.47686  -382.35390   -39.91459
  E(xc)   -3990.98087 -3988.35172 -3991.66077     1.03654     0.04243    -0.64450
  Local    2089.17052  2464.04763  2209.31463   216.21480   855.10397    28.19397
  n-local -2674.87666 -2674.87666 -2674.87666     0.00000     0.00000     0.00000
  augment  1409.71234  1409.71234  1409.71234     0.00000     0.00000     0.00000
  Kinetic 10499.30363 10496.60098 10506.06929    11.82593    -3.38885    -9.95325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.67701   -31.66186   -21.13695     5.98484    -7.40312     5.10677
  in kB     -20.37095   -22.49126   -15.01481     4.25138    -5.25887     3.62764
  external pressure =      -19.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.61 kB
  Total+kin.    -4.148      -0.140       2.449       6.100      -2.384       3.729


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02940730 eV

  energy  without entropy=    -1436.96144514  energy(sigma->0) =    -1437.00675325
 
 d Force = 0.2140565E-01[-0.111E+00, 0.153E+00]  d Energy = 0.2109880E-01 0.307E-03
 d Force =-0.1305281E+02[-0.153E+02,-0.108E+02]  d Ewald  =-0.1305330E+02 0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.029407  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.630720 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5145: real time    0.6024
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4642.03       4578.75

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4670: real time   15.7562


--------------------------------------- Iteration   2251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0675
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7651: real time    3.7654
       DOS:  cpu time    0.0019: real time    0.0049
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8943: real time    3.9254

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1071053E-01  (-0.4657941E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.6517592 magnetization 

  free energy =  -0.143704009858E+04  energy without entropy=  -0.143697135405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0736
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6703: real time    3.6707
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8017: real time    3.8396

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7069805E-02  (-0.7818605E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.6474319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.0322  2.0322  1.8163  1.8163  1.7328  1.5587  1.3143  1.3143  1.2401  0.9843
  0.9843  0.7421  0.7421  0.8634  0.8634  0.6888  0.6888  0.4780  0.4780  0.5826
  0.5826  0.5363  0.5363  0.4073  0.4073  0.2775  0.2775  0.4845  0.4845  0.3359
  0.3359  0.3984  0.3984  0.2897  0.3081  0.4452  0.4452  0.3648  0.3648

  free energy =  -0.143704716838E+04  energy without entropy=  -0.143697839668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3786: real time    3.3789
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5157: real time    3.5437

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3055587E-03  (-0.4378494E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      199.6485370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  1.9811  1.9313  1.9313  1.7441  1.3606  1.3606  1.1786  1.1786  0.8296  0.8296
  0.9497  0.8315  0.8315  0.6214  0.6214  0.4822  0.4822  0.6089  0.6089  0.5420
  0.5420  0.4206  0.4206  0.2490  0.2490  0.4653  0.4653  0.3388  0.3388  0.3375
  0.3375  0.3608  0.3608  0.3985  0.3985

  free energy =  -0.143704747394E+04  energy without entropy=  -0.143697860180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2251(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0751: real time    0.1021
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2317: real time    2.2319
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3342: real time    2.3617

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2318771E-04  (-0.5534303E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      199.6485370 magnetization 

  free energy =  -0.143704749713E+04  energy without entropy=  -0.143697880993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17037.21187-17284.27812-17103.39828  -122.18315  -494.18303    24.35666
  Hartree  2673.28572  2516.25231  2608.72837  -112.49452  -394.11744   -41.86271
  E(xc)   -3991.02571 -3988.30009 -3991.80316     1.02646     0.07890    -0.90253
  Local    2068.13378  2468.71708  2199.92890   227.78790   884.15021    33.41342
  n-local -2674.73006 -2674.73006 -2674.73006     0.00000     0.00000     0.00000
  augment  1409.72817  1409.72817  1409.72817     0.00000     0.00000     0.00000
  Kinetic 10498.68468 10497.17034 10506.49310    11.29160    -3.65116    -9.94539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.76678   -31.07183   -20.68443     5.42829    -7.72253     5.05946
  in kB     -20.43472   -22.07213   -14.69335     3.85603    -5.48576     3.59403
  external pressure =      -19.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.39 kB
  Total+kin.    -4.304       0.192       2.947       5.704      -2.559       3.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.04749713 eV

  energy  without entropy=    -1436.97880993  energy(sigma->0) =    -1437.02460139
 
 d Force = 0.1808335E-01[-0.114E+00, 0.150E+00]  d Energy = 0.1808983E-01-0.648E-05
 d Force =-0.1331927E+02[-0.155E+02,-0.111E+02]  d Ewald  =-0.1331980E+02 0.525E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.047497  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.648810 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5213: real time    0.5972
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4640.06       4580.30

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4832: real time   15.7633


--------------------------------------- Iteration   2252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0669
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7241: real time    3.7252
       DOS:  cpu time    0.0021: real time    0.0126
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8520: real time    3.8914

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6563012E-02  (-0.5205055E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6512630 magnetization 

  free energy =  -0.143705403695E+04  energy without entropy=  -0.143698407062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    3.6501: real time    3.6505
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8153

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7280199E-02  (-0.8050119E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6498679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  1.9681  1.9681  1.8663  1.7975  1.7975  1.5043  1.1628  1.1628  1.1184  0.9038
  0.9038  0.8601  0.8601  0.5960  0.5960  0.6512  0.6512  0.4390  0.4390  0.6231
  0.5723  0.5723  0.2538  0.2538  0.4759  0.4759  0.4198  0.4198  0.4851  0.3379
  0.3379  0.3298  0.3298  0.3720  0.3720  0.3944  0.4113

  free energy =  -0.143706131715E+04  energy without entropy=  -0.143699127422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3914: real time    3.3918
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5200: real time    3.5556

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3126034E-03  (-0.4945155E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6504740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  1.9840  1.9840  1.9902  1.8527  1.8527  1.5041  1.1690  1.1690  0.9294  0.9294
  0.9596  0.8934  0.8934  0.6606  0.6606  0.5806  0.5806  0.6552  0.6552  0.4392
  0.4392  0.6230  0.4401  0.4401  0.2531  0.2531  0.4751  0.4751  0.3447  0.3447
  0.3315  0.3315  0.3773  0.3773  0.3980  0.3980  0.4221  0.4221

  free energy =  -0.143706162975E+04  energy without entropy=  -0.143699172780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2252(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0682
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    2.2719: real time    2.2722
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3466: real time    2.3696

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2752423E-04  (-0.5913223E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6504740 magnetization 

  free energy =  -0.143706165728E+04  energy without entropy=  -0.143699176330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5667: real time    0.5669
    STRESS:  cpu time    0.1943: real time    0.1944
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17024.55606-17287.26902-17099.58104  -128.09572  -511.62902    20.66031
  Hartree  2682.22467  2517.62348  2611.54598  -119.00592  -406.11635   -44.13045
  E(xc)   -3991.09527 -3988.26704 -3991.94724     1.01289     0.10747    -1.15624
  Local    2046.98432  2470.09591  2193.33015   240.49107   913.62467    39.47580
  n-local -2674.58489 -2674.58489 -2674.58489     0.00000     0.00000     0.00000
  augment  1409.71495  1409.71495  1409.71495     0.00000     0.00000     0.00000
  Kinetic 10498.14339 10497.78856 10506.74566    10.53621    -3.97299    -9.98235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.80036   -30.52953   -20.40791     4.93853    -7.98622     4.86706
  in kB     -20.45857   -21.68690   -14.49692     3.50812    -5.67307     3.45735
  external pressure =      -18.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.20 kB
  Total+kin.    -4.412       0.483       3.319       5.315      -2.719       3.573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06165728 eV

  energy  without entropy=    -1436.99176330  energy(sigma->0) =    -1437.03835929
 
 d Force = 0.1409839E-01[-0.119E+00, 0.147E+00]  d Energy = 0.1416015E-01-0.618E-04
 d Force =-0.1348185E+02[-0.157E+02,-0.113E+02]  d Ewald  =-0.1348237E+02 0.518E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.061657  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.662970 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5252: real time    0.5939
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4639.64       4580.72

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4414: real time   15.7289


--------------------------------------- Iteration   2253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0672
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8025: real time    3.8029
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9299: real time    3.9588

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6186662E-03  (-0.6577861E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.6537742 magnetization 

  free energy =  -0.143706101109E+04  energy without entropy=  -0.143699027633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0720
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6488: real time    3.6492
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.8147

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8254175E-02  (-0.9057822E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6504558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.0659  1.8885  1.8885  1.8913  1.8913  1.4172  1.4172  1.1249  1.1249  0.8461
  0.8461  0.7224  0.7224  0.6275  0.6275  0.6303  0.6303  0.4482  0.4482  0.6331
  0.5602  0.5602  0.2537  0.2537  0.4842  0.3526  0.3526  0.3326  0.3326  0.4149
  0.4149  0.3641  0.3641  0.3872  0.4104

  free energy =  -0.143706926526E+04  energy without entropy=  -0.143699824743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0680
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4404: real time    3.4408
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5761: real time    3.6009

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3546851E-03  (-0.5607739E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6506325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1193  1.9378  1.9378  1.8914  1.8914  1.3605  1.3605  1.1369  1.1369  0.8650
  0.8650  0.7250  0.7250  0.5847  0.5847  0.6686  0.6376  0.6376  0.4439  0.4439
  0.5879  0.5879  0.2615  0.2615  0.4748  0.4748  0.3062  0.3062  0.3571  0.3571
  0.4098  0.4098  0.3652  0.3652  0.4177  0.3918

  free energy =  -0.143706961995E+04  energy without entropy=  -0.143699871991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2253(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3303: real time    2.3306
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3942: real time    2.4293

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1941515E-04  (-0.6876310E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.6506325 magnetization 

  free energy =  -0.143706963936E+04  energy without entropy=  -0.143699882479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5518: real time    0.5520
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17011.67902-17288.78009-17097.41265  -134.33791  -528.97123    16.24320
  Hartree  2691.66757  2519.50648  2613.22930  -126.07375  -418.30374   -46.86042
  E(xc)   -3991.18679 -3988.25699 -3992.09621     0.99515     0.12215    -1.40109
  Local    2024.98609  2469.41542  2189.44233   254.38010   943.26189    46.65026
  n-local -2674.45862 -2674.45862 -2674.45862     0.00000     0.00000     0.00000
  augment  1409.65972  1409.65972  1409.65972     0.00000     0.00000     0.00000
  Kinetic 10497.68808 10498.51821 10506.90072     9.56530    -4.30744   -10.06925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.95445   -30.02737   -20.36689     4.52888    -8.19837     4.56270
  in kB     -20.56803   -21.33019   -14.46779     3.21713    -5.82378     3.24115
  external pressure =      -18.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.11 kB
  Total+kin.    -4.599       0.737       3.526       4.940      -2.869       3.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06963936 eV

  energy  without entropy=    -1436.99882479  energy(sigma->0) =    -1437.04603451
 
 d Force = 0.7958078E-02[-0.126E+00, 0.142E+00]  d Energy = 0.7982085E-02-0.240E-04
 d Force =-0.1353351E+02[-0.157E+02,-0.114E+02]  d Ewald  =-0.1353405E+02 0.539E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.069639  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.670952 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5322: real time    0.5953
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4641.89       4581.84

    ORTHCH:  cpu time    0.2580: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6392: real time   15.9024


--------------------------------------- Iteration   2254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7192: real time    3.7195
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8494: real time    3.8779

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1103714E-01  (-0.6328511E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.6530262 magnetization 

  free energy =  -0.143705858281E+04  energy without entropy=  -0.143698708774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0929
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6524: real time    3.6528
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7839: real time    3.8427

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8565369E-02  (-0.9367428E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.6543626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.3270  1.9561  1.9561  1.8863  1.8863  1.4054  1.4054  1.1742  1.1742  0.8128
  0.8128  0.8677  0.8677  0.7814  0.7814  0.6262  0.6262  0.5753  0.5753  0.4416
  0.4416  0.6125  0.4998  0.4998  0.2657  0.2657  0.3011  0.3011  0.3555  0.3555
  0.4515  0.4515  0.3434  0.3434  0.4016  0.4016  0.4298  0.3901

  free energy =  -0.143706714818E+04  energy without entropy=  -0.143699622776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0681
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3752: real time    3.3755
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0085: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.5132: real time    3.5372

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3646032E-03  (-0.5656796E-03)
 number of electron     896.0000147 magnetization 
 augmentation part      199.6540972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.3552  1.9842  1.9842  1.9017  1.9017  1.3873  1.3873  1.1615  1.1615  0.8655
  0.8655  0.8959  0.8959  0.7810  0.7810  0.6697  0.6697  0.4303  0.4303  0.5739
  0.5739  0.5866  0.5080  0.5080  0.2662  0.2662  0.2928  0.2928  0.4417  0.4417
  0.3443  0.3443  0.3436  0.3436  0.3943  0.3943  0.4229  0.4229  0.4011

  free energy =  -0.143706751278E+04  energy without entropy=  -0.143699624835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2254(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0724
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3236: real time    2.3238
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3992: real time    2.4237

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3057841E-04  (-0.6743175E-04)
 number of electron     896.0000147 magnetization 
 augmentation part      199.6540972 magnetization 

  free energy =  -0.143706754336E+04  energy without entropy=  -0.143699637646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16998.71356-17288.88760-17096.80043  -140.88682  -546.04735    11.02134
  Hartree  2701.06623  2522.15120  2614.29041  -133.77783  -430.38345   -50.05621
  E(xc)   -3991.26812 -3988.24270 -3992.22544     0.97562     0.12720    -1.62865
  Local    2003.06464  2466.67093  2187.81838   269.55415   972.66820    55.04627
  n-local -2674.39638 -2674.39638 -2674.39638     0.00000     0.00000     0.00000
  augment  1409.64743  1409.64743  1409.64743     0.00000     0.00000     0.00000
  Kinetic 10497.31307 10499.36486 10507.01912     8.40043    -4.66322   -10.22319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.91816   -29.32374   -20.27837     4.26555    -8.29862     4.15956
  in kB     -20.54225   -20.83036   -14.40491     3.03007    -5.89499     2.95478
  external pressure =      -18.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.08 kB
  Total+kin.    -4.643       1.122       3.767       4.624      -2.961       3.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06754336 eV

  energy  without entropy=    -1436.99637646  energy(sigma->0) =    -1437.04382106
 
 d Force =-0.1964339E-02[-0.138E+00, 0.134E+00]  d Energy =-0.2096005E-02 0.132E-03
 d Force =-0.1346932E+02[-0.156E+02,-0.113E+02]  d Ewald  =-0.1346986E+02 0.541E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.067543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.668856 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5393: real time    0.6122
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4643.72       4582.69

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5047: real time   15.7946


--------------------------------------- Iteration   2255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0684
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8190: real time    3.8193
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9482: real time    3.9773

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2599582E-01  (-0.6375556E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      199.6599737 magnetization 

  free energy =  -0.143704151696E+04  energy without entropy=  -0.143697099107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0720
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6243: real time    3.6246
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0068: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7541: real time    3.7917

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8814946E-02  (-0.9594762E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      199.6568159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1881  2.0562  2.0562  1.6613  1.6613  1.6351  1.2066  1.2066  1.0514  1.0514
  0.8553  0.8553  0.7650  0.7650  0.6720  0.6720  0.5086  0.5086  0.4583  0.4583
  0.5374  0.5374  0.5198  0.2777  0.2777  0.2788  0.3048  0.3048  0.3552  0.3552
  0.3958  0.3958  0.3726  0.4107  0.4298  0.4424

  free energy =  -0.143705033191E+04  energy without entropy=  -0.143697972600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0699
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4124: real time    3.4127
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5507: real time    3.5760

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4355005E-03  (-0.5491063E-03)
 number of electron     896.0000260 magnetization 
 augmentation part      199.6580463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2722  2.0593  2.0593  1.7817  1.6361  1.6361  1.2415  1.2415  1.0410  1.0410
  0.9080  0.9080  0.7639  0.7639  0.6734  0.6734  0.5510  0.5510  0.5754  0.5754
  0.4540  0.4540  0.5166  0.4289  0.4289  0.2794  0.2794  0.2788  0.2976  0.2976
  0.3679  0.3679  0.3548  0.3548  0.4423  0.3958  0.3958

  free energy =  -0.143705076741E+04  energy without entropy=  -0.143698021380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2255(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2343: real time    2.2345
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3071: real time    2.3281

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3650831E-04  (-0.6338347E-04)
 number of electron     896.0000260 magnetization 
 augmentation part      199.6580463 magnetization 

  free energy =  -0.143705080392E+04  energy without entropy=  -0.143698023085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16985.81210-17287.68782-17097.61713  -147.71380  -562.70709     4.92113
  Hartree  2710.25504  2525.60592  2614.57522  -142.19870  -442.39236   -53.84920
  E(xc)   -3991.35104 -3988.23087 -3992.34925     0.95154     0.11983    -1.83896
  Local    1981.45418  2461.88385  2188.41979   286.01726  1001.68196    64.89690
  n-local -2674.42288 -2674.42288 -2674.42288     0.00000     0.00000     0.00000
  augment  1409.64484  1409.64484  1409.64484     0.00000     0.00000     0.00000
  Kinetic 10497.02336 10500.27225 10507.14416     7.08846    -5.00786   -10.42945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.84009   -28.56619   -20.23674     4.14476    -8.30552     3.70042
  in kB     -20.48679   -20.29223   -14.37533     2.94426    -5.89990     2.62862
  external pressure =      -18.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.29 kB
  Total+kin.    -4.646       1.532       3.975       4.364      -3.008       2.898


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.05080392 eV

  energy  without entropy=    -1436.98023085  energy(sigma->0) =    -1437.02727956
 
 d Force =-0.1674897E-01[-0.156E+00, 0.122E+00]  d Energy =-0.1673944E-01-0.953E-05
 d Force =-0.1328392E+02[-0.154E+02,-0.112E+02]  d Ewald  =-0.1328446E+02 0.541E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.050804  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.652116 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5272: real time    0.6478
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4648.36       4584.09

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5061: real time   15.8187


--------------------------------------- Iteration   2256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0640
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7849: real time    3.7853
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9117: real time    3.9387

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4596841E-01  (-0.6431754E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6631811 magnetization 

  free energy =  -0.143700479900E+04  energy without entropy=  -0.143693595767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0661
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6495: real time    3.6498
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0607
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8130

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9266321E-02  (-0.9926596E-02)
 number of electron     896.0000359 magnetization 
 augmentation part      199.6595800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.0714  2.0714  2.0428  2.0428  1.6092  1.6092  1.2424  1.2424  1.0586  1.0586
  1.0883  1.0883  0.7524  0.7524  0.6592  0.6592  0.7057  0.7057  0.4644  0.4644
  0.5453  0.5453  0.4747  0.4747  0.4895  0.4895  0.2881  0.2881  0.2832  0.2832
  0.2784  0.4625  0.3533  0.3533  0.3575  0.3575  0.3898  0.3898  0.4068

  free energy =  -0.143701406532E+04  energy without entropy=  -0.143694502458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0670
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4405: real time    3.4408
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5800: real time    3.6019

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4007440E-03  (-0.5508209E-03)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6603841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2840  2.0493  1.8784  1.8784  1.4430  1.4430  1.2403  1.2403  1.0251  1.0251
  0.7379  0.7379  0.7486  0.7244  0.7244  0.5751  0.5751  0.6338  0.6338  0.4472
  0.4472  0.4350  0.4350  0.2769  0.2769  0.3311  0.3311  0.3121  0.3121  0.3572
  0.3572  0.4443  0.3969  0.3896  0.3896

  free energy =  -0.143701446606E+04  energy without entropy=  -0.143694544497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2256(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0665
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2900: real time    2.2902
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3580: real time    2.3842

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3520621E-04  (-0.6157100E-04)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6603841 magnetization 

  free energy =  -0.143701450127E+04  energy without entropy=  -0.143694544027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16973.14393-17285.29444-17099.70468  -154.78522  -578.81541    -2.11983
  Hartree  2719.09890  2529.80923  2614.24797  -151.04286  -454.27104   -58.26183
  E(xc)   -3991.44170 -3988.23352 -3992.47564     0.92464     0.10255    -2.02759
  Local    1960.37991  2455.20533  2190.88781   303.38836  1030.12586    76.33534
  n-local -2674.52984 -2674.52984 -2674.52984     0.00000     0.00000     0.00000
  augment  1409.62521  1409.62521  1409.62521     0.00000     0.00000     0.00000
  Kinetic 10496.80427 10501.21961 10507.27127     5.67290    -5.34873   -10.68546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.83865   -27.82990   -20.30936     4.15782    -8.20678     3.24062
  in kB     -20.48577   -19.76920   -14.42692     2.95354    -5.82975     2.30200
  external pressure =      -18.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.44 kB
  Total+kin.    -4.694       1.911       4.103       4.156      -2.997       2.652


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01450127 eV

  energy  without entropy=    -1436.94544027  energy(sigma->0) =    -1436.99148094
 
 d Force =-0.3639023E-01[-0.178E+00, 0.105E+00]  d Energy =-0.3630265E-01-0.876E-04
 d Force =-0.1297385E+02[-0.151E+02,-0.109E+02]  d Ewald  =-0.1297439E+02 0.535E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.014501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.615814 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5260: real time    0.5959
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4646.39       4584.52

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5919: real time   15.8401


--------------------------------------- Iteration   2257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0657
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7386: real time    3.7389
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8660: real time    3.8940

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6829195E-01  (-0.5905364E-02)
 number of electron     896.0000414 magnetization 
 augmentation part      199.6655314 magnetization 

  free energy =  -0.143694617411E+04  energy without entropy=  -0.143687936402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0666
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6667: real time    3.6687
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7997: real time    3.8289

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8041480E-02  (-0.8635175E-02)
 number of electron     896.0000414 magnetization 
 augmentation part      199.6635872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.3147  2.1153  1.8293  1.8293  1.6746  1.2762  1.2762  1.2282  1.0353  1.0353
  0.9297  0.9297  0.6942  0.6942  0.8017  0.6203  0.6203  0.6509  0.6509  0.4654
  0.4654  0.4408  0.4408  0.2805  0.2805  0.3063  0.3063  0.3632  0.3632  0.3375
  0.3375  0.4516  0.4516  0.4218  0.4218  0.3743  0.3743

  free energy =  -0.143695421559E+04  energy without entropy=  -0.143688724864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3580: real time    3.3584
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4884: real time    3.5197

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3473625E-03  (-0.4631823E-03)
 number of electron     896.0000414 magnetization 
 augmentation part      199.6642733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2420  2.2420  1.8413  1.8413  1.6701  1.3945  1.3945  1.1767  1.0531  1.0531
  1.0131  1.0131  0.8388  0.6958  0.6958  0.6439  0.6439  0.5486  0.5486  0.4566
  0.4566  0.5803  0.5803  0.4443  0.4443  0.3644  0.3644  0.2659  0.3016  0.3016
  0.2908  0.3328  0.3328  0.4564  0.4130  0.4130  0.3653  0.3993

  free energy =  -0.143695456295E+04  energy without entropy=  -0.143688783927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2257(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2216: real time    2.2218
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2926: real time    2.3125

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3471055E-04  (-0.5112415E-04)
 number of electron     896.0000414 magnetization 
 augmentation part      199.6642733 magnetization 

  free energy =  -0.143695459766E+04  energy without entropy=  -0.143688777645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16960.88917-17281.83934-17102.87753  -162.06221  -594.25421   -10.15261
  Hartree  2727.80259  2534.59928  2613.04922  -160.39047  -465.72592   -63.05166
  E(xc)   -3991.53534 -3988.24654 -3992.60241     0.89262     0.07501    -2.19257
  Local    1939.84424  2446.93857  2195.33723   321.65874  1057.53760    89.13077
  n-local -2674.72978 -2674.72978 -2674.72978     0.00000     0.00000     0.00000
  augment  1409.59724  1409.59724  1409.59724     0.00000     0.00000     0.00000
  Kinetic 10496.66375 10502.21126 10507.45024     4.20940    -5.69239   -11.00204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.87796   -27.10080   -20.40729     4.30808    -8.05990     2.73188
  in kB     -20.51370   -19.25127   -14.49648     3.06028    -5.72542     1.94062
  external pressure =      -18.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.58 kB
  Total+kin.    -4.759       2.270       4.215       4.004      -2.964       2.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.95459766 eV

  energy  without entropy=    -1436.88777645  energy(sigma->0) =    -1436.93232392
 
 d Force =-0.5991473E-01[-0.203E+00, 0.831E-01]  d Energy =-0.5990361E-01-0.111E-04
 d Force =-0.1253602E+02[-0.146E+02,-0.104E+02]  d Ewald  =-0.1253659E+02 0.571E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.954598  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.555910 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5295: real time    0.5945
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4646.25       4580.86

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3801: real time   15.6325


--------------------------------------- Iteration   2258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0657
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7238: real time    3.7241
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8515: real time    3.8799

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9358038E-01  (-0.5404500E-02)
 number of electron     896.0000430 magnetization 
 augmentation part      199.6697037 magnetization 

  free energy =  -0.143686098257E+04  energy without entropy=  -0.143679595811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6335: real time    3.6338
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7712: real time    3.7968

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7309595E-02  (-0.7884820E-02)
 number of electron     896.0000430 magnetization 
 augmentation part      199.6691826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2865  2.1998  1.6603  1.6603  1.6585  1.6585  1.2030  1.2030  1.0489  0.8495
  0.8495  0.7597  0.7597  0.7972  0.6479  0.6479  0.5296  0.5296  0.5702  0.5702
  0.4608  0.4608  0.4715  0.4715  0.2844  0.2844  0.2742  0.2742  0.3249  0.3249
  0.3816  0.3816  0.4019  0.3870  0.3870

  free energy =  -0.143686829217E+04  energy without entropy=  -0.143680345850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0774
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3600: real time    3.3606
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4953: real time    3.5319

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3281345E-03  (-0.4330092E-03)
 number of electron     896.0000430 magnetization 
 augmentation part      199.6690220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.3006  2.1198  1.6965  1.6965  1.5736  1.5736  1.3676  1.3676  0.9776  0.9776
  1.0124  0.7668  0.7668  0.6298  0.6298  0.7195  0.6508  0.5845  0.5845  0.4580
  0.4580  0.4929  0.4929  0.4812  0.4812  0.2600  0.3136  0.3136  0.3014  0.3014
  0.2952  0.3812  0.3812  0.4158  0.3915  0.3915

  free energy =  -0.143686862030E+04  energy without entropy=  -0.143680384520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2258(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1731: real time    2.1734
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2360: real time    2.2661

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3146394E-04  (-0.4821918E-04)
 number of electron     896.0000430 magnetization 
 augmentation part      199.6690220 magnetization 

  free energy =  -0.143686865176E+04  energy without entropy=  -0.143680393991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16949.23563-17277.47120-17106.93254  -169.50433  -608.92346   -19.21708
  Hartree  2735.86736  2539.96825  2611.55605  -169.98385  -476.99145   -68.61823
  E(xc)   -3991.62295 -3988.26654 -3992.72472     0.85445     0.03958    -2.33524
  Local    1920.60020  2437.29807  2201.02024   340.47064  1084.07448   103.75098
  n-local -2675.07657 -2675.07657 -2675.07657     0.00000     0.00000     0.00000
  augment  1409.57767  1409.57767  1409.57767     0.00000     0.00000     0.00000
  Kinetic 10496.61163 10503.25803 10507.69854     2.73440    -6.03589   -11.34930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.90977   -26.34377   -20.51281     4.57132    -7.83674     2.23112
  in kB     -20.53629   -18.71351   -14.57144     3.24728    -5.56689     1.58490
  external pressure =      -17.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.72 kB
  Total+kin.    -4.807       2.633       4.322       3.897      -2.887       2.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.86865176 eV

  energy  without entropy=    -1436.80393991  energy(sigma->0) =    -1436.84708114
 
 d Force =-0.8582766E-01[-0.230E+00, 0.585E-01]  d Energy =-0.8594590E-01 0.118E-03
 d Force =-0.1196628E+02[-0.140E+02,-0.990E+01]  d Ewald  =-0.1196685E+02 0.567E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.868652  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.469964 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5319: real time    0.5954
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4644.98       4581.14

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2932: real time   15.5556


--------------------------------------- Iteration   2259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0620
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7447: real time    3.7451
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8726: real time    3.8969

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1212823E+00  (-0.6731346E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6770573 magnetization 

  free energy =  -0.143674733799E+04  energy without entropy=  -0.143668350814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6465: real time    3.6468
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8149

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8994973E-02  (-0.9580112E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6752546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.3349  2.1796  1.7847  1.7847  1.5327  1.5327  1.4098  1.4098  1.0684  1.0684
  1.0712  0.8133  0.8133  0.7809  0.7026  0.7026  0.5469  0.5469  0.5057  0.5057
  0.5809  0.5809  0.4820  0.4820  0.4170  0.4170  0.3223  0.3223  0.2558  0.2769
  0.2769  0.4481  0.3505  0.3505  0.3930  0.3930  0.3831  0.3831

  free energy =  -0.143675633297E+04  energy without entropy=  -0.143669238701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0711
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4213: real time    3.4216
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5524: real time    3.5880

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4170894E-03  (-0.5251995E-03)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6745589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.3348  2.1773  1.7890  1.7890  1.5147  1.5147  1.4281  1.4281  1.0881  1.0881
  1.0700  0.8256  0.8256  0.7555  0.7555  0.7810  0.5823  0.5823  0.5707  0.5707
  0.4781  0.4781  0.4868  0.4868  0.4238  0.4238  0.2603  0.2603  0.3153  0.3153
  0.3134  0.3134  0.4033  0.4033  0.4300  0.4173  0.4173  0.3687  0.4000

  free energy =  -0.143675675005E+04  energy without entropy=  -0.143669284596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2259(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0666
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2175: real time    2.2177
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2821: real time    2.3123

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4108525E-04  (-0.5496049E-04)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6745589 magnetization 

  free energy =  -0.143675679114E+04  energy without entropy=  -0.143669279507E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16938.37398-17272.34961-17111.65055  -177.06893  -622.74123   -29.33873
  Hartree  2743.45013  2545.25562  2609.66754  -179.71163  -487.66820   -74.74979
  E(xc)   -3991.70983 -3988.29771 -3992.84290     0.81223    -0.00289    -2.45272
  Local    1902.56865  2427.05562  2207.75083   359.58747  1109.23006   119.98772
  n-local -2675.51122 -2675.51122 -2675.51122     0.00000     0.00000     0.00000
  augment  1409.55395  1409.55395  1409.55395     0.00000     0.00000     0.00000
  Kinetic 10496.58119 10504.30795 10507.97182     1.28343    -6.39380   -11.73661
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.07258   -25.61688   -20.69200     4.90258    -7.57606     1.70988
  in kB     -20.65195   -18.19716   -14.69873     3.48259    -5.38171     1.21462
  external pressure =      -17.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.80 kB
  Total+kin.    -4.935       2.959       4.379       3.809      -2.789       1.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.75679114 eV

  energy  without entropy=    -1436.69279507  energy(sigma->0) =    -1436.73545912
 
 d Force =-0.1117927E+00[-0.256E+00, 0.327E-01]  d Energy =-0.1118606E+00 0.679E-04
 d Force =-0.1126480E+02[-0.133E+02,-0.922E+01]  d Ewald  =-0.1126538E+02 0.576E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1117


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.756791  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.358104 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5422: real time    0.6072
    FEWALD:  cpu time    0.0076: real time    0.0091

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4646.25       4582.12

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4600: real time   15.7319


--------------------------------------- Iteration   2260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1012
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7119: real time    3.7123
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8400: real time    3.9039

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1446955E+00  (-0.6361466E-02)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6821138 magnetization 

  free energy =  -0.143661205456E+04  energy without entropy=  -0.143654657236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6331: real time    3.6335
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7682: real time    3.7992

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9289119E-02  (-0.9857161E-02)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6801728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.3454  2.2474  1.8379  1.8379  1.4734  1.4734  1.2147  1.2147  0.9253  0.9253
  0.9356  0.9356  0.8067  0.8067  0.6429  0.6429  0.5007  0.5007  0.5544  0.5544
  0.5347  0.2598  0.3135  0.3135  0.4419  0.4419  0.3432  0.3432  0.3184  0.3184
  0.3551  0.3924  0.3924  0.4427  0.4427  0.4226

  free energy =  -0.143662134368E+04  energy without entropy=  -0.143655607115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0926
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4246: real time    3.4249
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0583: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5531: real time    3.6130

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4217766E-03  (-0.5478739E-03)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6801307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.3724  2.2131  1.8611  1.8611  1.4765  1.4765  1.2013  1.2013  0.9794  0.9794
  0.9094  0.9094  0.8234  0.8234  0.7001  0.7001  0.5075  0.5075  0.5161  0.5161
  0.4235  0.4235  0.2754  0.2754  0.3022  0.3022  0.5012  0.5012  0.4804  0.3076
  0.3170  0.3728  0.3728  0.4046  0.4046  0.4001  0.4215

  free energy =  -0.143662176545E+04  energy without entropy=  -0.143655656092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2260(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0709
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2878: real time    2.2880
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3515: real time    2.3867

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3747660E-04  (-0.5873478E-04)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6801307 magnetization 

  free energy =  -0.143662180293E+04  energy without entropy=  -0.143655657871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16928.49239-17266.64302-17116.80751  -184.71374  -635.64191   -40.53036
  Hartree  2750.30142  2550.79801  2607.31102  -189.58951  -497.70337   -81.53397
  E(xc)   -3991.78976 -3988.33140 -3992.94969     0.76668    -0.05403    -2.54781
  Local    1886.18651  2416.02986  2215.38581   378.94066  1132.83973   137.91447
  n-local -2675.98122 -2675.98122 -2675.98122     0.00000     0.00000     0.00000
  augment  1409.53146  1409.53146  1409.53146     0.00000     0.00000     0.00000
  Kinetic 10496.58110 10505.37953 10508.24588    -0.13009    -6.74464   -12.11963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.29435   -24.84825   -20.89574     5.27401    -7.30422     1.18270
  in kB     -20.80949   -17.65116   -14.84346     3.74644    -5.18861     0.84014
  external pressure =      -17.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.88 kB
  Total+kin.    -5.091       3.300       4.421       3.727      -2.686       1.599


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62180293 eV

  energy  without entropy=    -1436.55657871  energy(sigma->0) =    -1436.60006152
 
 d Force =-0.1348687E+00[-0.279E+00, 0.896E-02]  d Energy =-0.1349882E+00 0.120E-03
 d Force =-0.1043069E+02[-0.125E+02,-0.840E+01]  d Ewald  =-0.1043126E+02 0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.621803  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.223116 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5451: real time    0.6280
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4641.33       4581.98

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4805: real time   15.8487


--------------------------------------- Iteration   2261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0714
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8418: real time    3.8733

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1617771E+00  (-0.5902576E-02)
 number of electron     896.0000543 magnetization 
 augmentation part      199.6859897 magnetization 

  free energy =  -0.143645998839E+04  energy without entropy=  -0.143639151145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0764
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6393: real time    3.6396
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7815: real time    3.8113

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8982516E-02  (-0.9589534E-02)
 number of electron     896.0000543 magnetization 
 augmentation part      199.6863872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.3636  2.2130  1.8498  1.8498  1.4612  1.4612  1.2621  1.2621  1.0674  1.0674
  1.1407  0.9462  0.9462  0.8381  0.7299  0.7299  0.5252  0.5252  0.2249  0.5043
  0.5043  0.5434  0.5434  0.4700  0.4700  0.3095  0.3095  0.3664  0.3664  0.3295
  0.3295  0.3525  0.3525  0.4016  0.4016  0.4646  0.4646  0.3780  0.4250

  free energy =  -0.143646897091E+04  energy without entropy=  -0.143640038656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0686
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4420: real time    3.4424
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5717: real time    3.6052

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3942669E-03  (-0.5111887E-03)
 number of electron     896.0000543 magnetization 
 augmentation part      199.6861440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2051  2.2051  1.9266  1.6585  1.5262  1.5262  1.3517  1.0781  0.9690  0.9690
  0.8489  0.8489  0.8520  0.5701  0.5701  0.5510  0.5510  0.5654  0.5522  0.5522
  0.4257  0.4257  0.2735  0.2735  0.4632  0.4632  0.3997  0.3997  0.3095  0.3095
  0.3529  0.3529  0.4294  0.3929  0.3515

  free energy =  -0.143646936518E+04  energy without entropy=  -0.143640085569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2261(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0708
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2658: real time    2.2661
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3401: real time    2.3646

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3455760E-04  (-0.5732435E-04)
 number of electron     896.0000543 magnetization 
 augmentation part      199.6861440 magnetization 

  free energy =  -0.143646939973E+04  energy without entropy=  -0.143640076591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5547: real time    0.5550
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16919.77146-17260.52308-17122.18080  -192.39699  -647.57501   -52.78830
  Hartree  2756.04899  2556.67982  2604.81324  -199.60820  -507.23248   -88.89686
  E(xc)   -3991.85220 -3988.36435 -3993.03490     0.72315    -0.11245    -2.62121
  Local    1872.08316  2404.30653  2223.40076   398.44351  1155.00002   157.43027
  n-local -2676.49687 -2676.49687 -2676.49687     0.00000     0.00000     0.00000
  augment  1409.53033  1409.53033  1409.53033     0.00000     0.00000     0.00000
  Kinetic 10496.56892 10506.43670 10508.49361    -1.51158    -7.07778   -12.48453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.52061   -24.06241   -21.10611     5.64989    -6.99770     0.63937
  in kB     -20.97020   -17.09293   -14.99290     4.01344    -4.97087     0.45418
  external pressure =      -17.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.95 kB
  Total+kin.    -5.236       3.639       4.461       3.635      -2.559       1.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46939973 eV

  energy  without entropy=    -1436.40076591  energy(sigma->0) =    -1436.44652179
 
 d Force =-0.1520566E+00[-0.294E+00,-0.102E-01]  d Energy =-0.1524032E+00 0.347E-03
 d Force =-0.9467412E+01[-0.115E+02,-0.746E+01]  d Ewald  =-0.9467953E+01 0.541E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.469400  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.070712 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5399: real time    0.6116
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4638.94       4581.42

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4999: real time   15.7670


--------------------------------------- Iteration   2262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0691
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7016: real time    3.7019
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8343: real time    3.8602

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1690080E+00  (-0.4853795E-02)
 number of electron     896.0000615 magnetization 
 augmentation part      199.6931041 magnetization 

  free energy =  -0.143630035713E+04  energy without entropy=  -0.143622722062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0685
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6664: real time    3.6667
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8283

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7578310E-02  (-0.8167891E-02)
 number of electron     896.0000615 magnetization 
 augmentation part      199.6911027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2082  2.2082  1.8739  1.8739  1.5450  1.5450  1.2831  1.2831  1.0202  1.0202
  0.8747  0.7895  0.7895  0.6058  0.6058  0.6899  0.6899  0.6409  0.5849  0.5849
  0.4948  0.4948  0.4180  0.4180  0.2759  0.2759  0.3987  0.3987  0.3130  0.3130
  0.3553  0.3553  0.3354  0.4478  0.4246  0.3936  0.3936

  free energy =  -0.143630793544E+04  energy without entropy=  -0.143623480196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0660: real time    0.1052
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3580: real time    3.3583
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5166: real time    3.5567

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3298425E-03  (-0.4361644E-03)
 number of electron     896.0000615 magnetization 
 augmentation part      199.6915230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2044  2.2044  1.8823  1.8823  1.5141  1.5141  1.3598  1.3598  1.1002  0.9795
  0.9795  0.7760  0.7760  0.6953  0.6953  0.5804  0.5804  0.6386  0.6116  0.6116
  0.5528  0.5528  0.4288  0.4288  0.2763  0.2763  0.4189  0.4189  0.3170  0.3170
  0.3418  0.3418  0.3779  0.3779  0.4595  0.4199  0.3925  0.3925

  free energy =  -0.143630826528E+04  energy without entropy=  -0.143623526091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2262(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0686
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1542: real time    2.1544
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2289: real time    2.2515

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3178099E-04  (-0.4316534E-04)
 number of electron     896.0000615 magnetization 
 augmentation part      199.6915230 magnetization 

  free energy =  -0.143630829706E+04  energy without entropy=  -0.143623526240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16912.38339-17254.15624-17127.55301  -200.07742  -658.50407   -66.09096
  Hartree  2761.02347  2562.48842  2602.29253  -209.36306  -515.93549   -96.71890
  E(xc)   -3991.89684 -3988.39673 -3993.10101     0.68325    -0.17731    -2.67192
  Local    1860.04308  2392.43394  2231.43277   417.56534  1175.30816   178.38542
  n-local -2676.96230 -2676.96230 -2676.96230     0.00000     0.00000     0.00000
  augment  1409.52657  1409.52657  1409.52657     0.00000     0.00000     0.00000
  Kinetic 10496.49734 10507.42307 10508.66842    -2.85239    -7.38384   -12.80947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.78355   -23.27476   -21.32753     5.95573    -6.69255     0.09417
  in kB     -21.15699   -16.53342   -15.15018     4.23070    -4.75411     0.06690
  external pressure =      -17.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.02 kB
  Total+kin.    -5.393       3.968       4.495       3.489      -2.431       1.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30829706 eV

  energy  without entropy=    -1436.23526240  energy(sigma->0) =    -1436.28395218
 
 d Force =-0.1606441E+00[-0.300E+00,-0.214E-01]  d Energy =-0.1611027E+00 0.459E-03
 d Force =-0.8382219E+01[-0.104E+02,-0.639E+01]  d Ewald  =-0.8382711E+01 0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.308297  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.909610 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5379: real time    0.6047
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4638.09       4585.64

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.3483: real time   15.6243


--------------------------------------- Iteration   2263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0686
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7027: real time    3.7030
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8318: real time    3.8604

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1671590E+00  (-0.4745943E-02)
 number of electron     896.0000602 magnetization 
 augmentation part      199.6973768 magnetization 

  free energy =  -0.143614110624E+04  energy without entropy=  -0.143606387981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6322: real time    3.6325
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.8469

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7342699E-02  (-0.7892281E-02)
 number of electron     896.0000602 magnetization 
 augmentation part      199.6956174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.1719  2.1719  1.8836  1.8836  1.4909  1.4909  1.2109  1.2109  1.0153  1.0153
  0.8543  0.8543  0.7213  0.7213  0.7284  0.7284  0.7398  0.4695  0.4695  0.2808
  0.2808  0.4263  0.4263  0.5116  0.5116  0.3605  0.3605  0.3937  0.3937  0.4314
  0.4314  0.4298  0.3101  0.3427  0.3427

  free energy =  -0.143614844894E+04  energy without entropy=  -0.143607114763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1423
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.4726: real time    3.4730
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6016: real time    3.6576

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3107979E-03  (-0.4692230E-03)
 number of electron     896.0000602 magnetization 
 augmentation part      199.6967129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.1712  2.1712  1.8705  1.8705  1.5474  1.5474  1.2304  1.2304  0.9847  0.9847
  0.8751  0.8751  0.7344  0.7344  0.7578  0.7578  0.7387  0.4923  0.4923  0.5464
  0.5464  0.4313  0.4313  0.2713  0.2713  0.3576  0.3576  0.4426  0.4426  0.4288
  0.4070  0.4070  0.3046  0.3445  0.3445  0.3390

  free energy =  -0.143614875974E+04  energy without entropy=  -0.143607156644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2263(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0688
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2299: real time    2.2301
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2947: real time    2.3275

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1751331E-04  (-0.5272920E-04)
 number of electron     896.0000602 magnetization 
 augmentation part      199.6967129 magnetization 

  free energy =  -0.143614877725E+04  energy without entropy=  -0.143607155076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16906.48786-17247.69715-17132.71822  -207.71383  -668.40536   -80.39661
  Hartree  2764.99846  2568.09659  2599.83889  -218.76651  -524.09106  -105.08021
  E(xc)   -3991.91730 -3988.42549 -3993.14081     0.65170    -0.25145    -2.70186
  Local    1850.41990  2380.59762  2239.11339   436.14711  1193.99289   200.76684
  n-local -2677.35395 -2677.35395 -2677.35395     0.00000     0.00000     0.00000
  augment  1409.53067  1409.53067  1409.53067     0.00000     0.00000     0.00000
  Kinetic 10496.30890 10508.32682 10508.74978    -4.14138    -7.62526   -13.06689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.13265   -22.55636   -21.61173     6.17709    -6.38025    -0.47873
  in kB     -21.40498   -16.02310   -15.35207     4.38795    -4.53226    -0.34007
  external pressure =      -17.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.04 kB
  Total+kin.    -5.598       4.240       4.487       3.288      -2.295       0.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.14877725 eV

  energy  without entropy=    -1436.07155076  energy(sigma->0) =    -1436.12303509
 
 d Force =-0.1589680E+00[-0.295E+00,-0.228E-01]  d Energy =-0.1595198E+00 0.552E-03
 d Force =-0.7188841E+01[-0.917E+01,-0.521E+01]  d Ewald  =-0.7189241E+01 0.400E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.148777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.750090 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5236: real time    0.5895
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4636.41       4586.06

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.4402: real time   15.7803


--------------------------------------- Iteration   2264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0706
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7094: real time    3.7098
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8377: real time    3.8695

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1542062E+00  (-0.4731705E-02)
 number of electron     896.0000492 magnetization 
 augmentation part      199.7015549 magnetization 

  free energy =  -0.143599455351E+04  energy without entropy=  -0.143591508864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6457: real time    3.6459
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7850: real time    3.8125

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7401224E-02  (-0.7987172E-02)
 number of electron     896.0000492 magnetization 
 augmentation part      199.6999821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1143  2.1143  1.9053  1.9053  1.6063  1.6063  1.3516  1.3516  1.0692  1.0692
  0.9083  0.9083  0.8327  0.8327  0.7614  0.7614  0.6562  0.6562  0.4503  0.4503
  0.5531  0.5531  0.2745  0.2745  0.3902  0.3902  0.5013  0.5013  0.4261  0.4261
  0.3298  0.3298  0.3118  0.3289  0.3289  0.3998  0.3998  0.4021

  free energy =  -0.143600195473E+04  energy without entropy=  -0.143592264850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0749
    SETDIJ:  cpu time    0.0253: real time    0.0274
     EDDAV:  cpu time    3.3603: real time    3.3761
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4905: real time    3.5481

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3138715E-03  (-0.4230220E-03)
 number of electron     896.0000492 magnetization 
 augmentation part      199.7003789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.1119  2.1119  1.9710  1.9710  1.6127  1.6127  1.3532  1.3532  1.0616  1.0616
  1.0524  1.0524  0.8333  0.8333  0.7649  0.7649  0.6131  0.6131  0.4383  0.4383
  0.6317  0.2854  0.2854  0.3887  0.3887  0.4903  0.4903  0.5223  0.5223  0.2762
  0.4312  0.4312  0.3547  0.3547  0.3248  0.3248  0.4010  0.4010  0.4013

  free energy =  -0.143600226860E+04  energy without entropy=  -0.143592295573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2264(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0795
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1448: real time    2.1451
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2118: real time    2.2514

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2403386E-04  (-0.4456804E-04)
 number of electron     896.0000492 magnetization 
 augmentation part      199.7003789 magnetization 

  free energy =  -0.143600229264E+04  energy without entropy=  -0.143592300146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16902.22462-17241.28183-17137.48655  -215.26314  -677.26878   -95.64072
  Hartree  2767.55515  2573.58410  2597.51087  -227.71617  -531.29243  -113.91905
  E(xc)   -3991.91112 -3988.44934 -3993.15382     0.62813    -0.33244    -2.71280
  Local    1843.76435  2368.84394  2246.17078   453.98208  1210.60840   224.45139
  n-local -2677.64576 -2677.64576 -2677.64576     0.00000     0.00000     0.00000
  augment  1409.53127  1409.53127  1409.53127     0.00000     0.00000     0.00000
  Kinetic 10495.97212 10509.10504 10508.72340    -5.37360    -7.79793   -13.22455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.59008   -21.94405   -21.98130     6.25730    -6.08319    -1.04573
  in kB     -21.72992   -15.58813   -15.61459     4.44493    -4.32124    -0.74284
  external pressure =      -17.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.99 kB
  Total+kin.    -5.866       4.430       4.419       3.001      -2.166       0.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.00229264 eV

  energy  without entropy=    -1435.92300146  energy(sigma->0) =    -1435.97586225
 
 d Force =-0.1458733E+00[-0.278E+00,-0.134E-01]  d Energy =-0.1464846E+00 0.611E-03
 d Force =-0.5910189E+01[-0.789E+01,-0.393E+01]  d Ewald  =-0.5910431E+01 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.002293  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.603605 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5278: real time    0.5917
    FEWALD:  cpu time    0.0087: real time    0.0102

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4632.89       4585.22

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.2652: real time   15.5748


--------------------------------------- Iteration   2265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.2275
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7248: real time    3.7252
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8504: real time    4.0446

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1311208E+00  (-0.5618664E-02)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7024307 magnetization 

  free energy =  -0.143587114777E+04  energy without entropy=  -0.143579340014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0771
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6750: real time    3.6753
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8056: real time    3.8442

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8604867E-02  (-0.9203744E-02)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7006049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  1.9992  1.9992  1.8792  1.8792  1.8767  1.4178  1.4178  1.1479  1.1479  1.0409
  1.0409  0.8038  0.8038  0.7668  0.7668  0.6329  0.6329  0.4690  0.4690  0.5657
  0.2149  0.4759  0.4759  0.4578  0.4578  0.3266  0.3266  0.4361  0.3809  0.3809
  0.3976  0.3976  0.3026  0.3187  0.3187  0.3557

  free energy =  -0.143587975264E+04  energy without entropy=  -0.143580202838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0673
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4849: real time    3.4852
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6139: real time    3.6461

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3750074E-03  (-0.4913183E-03)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7011841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  1.9880  1.9880  1.9443  1.9443  1.6740  1.4973  1.3931  1.3931  1.1664  1.1664
  0.8427  0.8427  0.8054  0.7360  0.7360  0.6509  0.6509  0.5842  0.5842  0.1531
  0.4779  0.4779  0.4479  0.4479  0.4575  0.4575  0.3135  0.3135  0.3520  0.3520
  0.3023  0.3294  0.4390  0.4097  0.4097  0.3777  0.3777

  free energy =  -0.143588012764E+04  energy without entropy=  -0.143580232148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2265(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0691
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1877: real time    2.1879
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2512: real time    2.2845

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2989674E-04  (-0.4648385E-04)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7011841 magnetization 

  free energy =  -0.143588015754E+04  energy without entropy=  -0.143580233797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5514: real time    0.5518
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0407
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16899.71217-17235.01906-17141.68845  -222.67814  -685.09375  -111.73344
  Hartree  2768.88524  2578.88738  2595.32226  -236.15864  -537.66547  -123.05644
  E(xc)   -3991.87275 -3988.46050 -3993.13384     0.61264    -0.42077    -2.70396
  Local    1840.00850  2357.33741  2252.40938   470.94097  1225.24512   249.14726
  n-local -2677.82154 -2677.82154 -2677.82154     0.00000     0.00000     0.00000
  augment  1409.53153  1409.53153  1409.53153     0.00000     0.00000     0.00000
  Kinetic 10495.47504 10509.73686 10508.59116    -6.53152    -7.87018   -13.27183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.13763   -21.43939   -22.42097     6.18530    -5.80504    -1.61841
  in kB     -22.11887   -15.22964   -15.92692     4.39378    -4.12365    -1.14965
  external pressure =      -17.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.88 kB
  Total+kin.    -6.187       4.543       4.298       2.630      -2.045       0.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.88015754 eV

  energy  without entropy=    -1435.80233797  energy(sigma->0) =    -1435.85421769
 
 d Force =-0.1214168E+00[-0.251E+00, 0.777E-02]  d Energy =-0.1221351E+00 0.718E-03
 d Force =-0.4573255E+01[-0.655E+01,-0.259E+01]  d Ewald  =-0.4573307E+01 0.524E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.880158  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.481470 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5228: real time    0.5990
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4632.89       4585.92

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4524: real time   15.9091


--------------------------------------- Iteration   2266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0693
    SETDIJ:  cpu time    0.0243: real time    0.0795
     EDDAV:  cpu time    3.7480: real time    3.7484
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0602
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8751: real time    3.9627

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9904069E-01  (-0.7096726E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7024094 magnetization 

  free energy =  -0.143578108696E+04  energy without entropy=  -0.143570881147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0704
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6560: real time    3.6563
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7849: real time    3.8205

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1022506E-01  (-0.1084977E-01)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7011537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.1363  2.0272  2.0272  1.8060  1.8060  1.6106  1.3300  1.3300  1.2354  1.2354
  0.9145  0.9145  0.8947  0.7790  0.7790  0.7080  0.7080  0.5970  0.5970  0.1687
  0.4488  0.4488  0.4780  0.4780  0.4591  0.4591  0.3114  0.3114  0.4894  0.3169
  0.3169  0.3569  0.3569  0.3395  0.4432  0.3990  0.3990  0.4066  0.4066

  free energy =  -0.143579131202E+04  energy without entropy=  -0.143571920539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4369: real time    3.4372
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0610
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5760: real time    3.6043

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4464443E-03  (-0.5843351E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7014474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1349  1.8988  1.8988  1.7397  1.6386  1.2682  1.2682  1.2219  1.2219  0.8892
  0.8892  0.7937  0.7325  0.7325  0.6419  0.6419  0.6139  0.6139  0.5931  0.4991
  0.4991  0.4267  0.4267  0.2872  0.2872  0.2893  0.2893  0.3382  0.3382  0.3334
  0.3760  0.4225  0.4225  0.4508  0.4263

  free energy =  -0.143579175847E+04  energy without entropy=  -0.143571967057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2266(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0932: real time    0.1207
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3393: real time    2.3395
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4602: real time    2.4882

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4339229E-04  (-0.6311531E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7014474 magnetization 

  free energy =  -0.143579180186E+04  energy without entropy=  -0.143571975839E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16899.04205-17228.98584-17145.17607  -229.90868  -691.89093  -128.55757
  Hartree  2768.75111  2584.03795  2593.65034  -244.22417  -543.25417  -132.47389
  E(xc)   -3991.79417 -3988.45474 -3993.07543     0.61180    -0.51527    -2.67920
  Local    1839.52745  2346.11197  2257.31066   487.09866  1237.98949   274.68961
  n-local -2677.89425 -2677.89425 -2677.89425     0.00000     0.00000     0.00000
  augment  1409.56635  1409.56635  1409.56635     0.00000     0.00000     0.00000
  Kinetic 10494.79463 10510.20194 10508.35264    -7.61742    -7.84192   -13.19285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.72240   -21.04810   -22.89723     5.96019    -5.51280    -2.21389
  in kB     -22.53427   -14.95169   -16.26524     4.23387    -3.91606    -1.57266
  external pressure =      -17.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.73 kB
  Total+kin.    -6.525       4.580       4.145       2.182      -1.909      -0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79180186 eV

  energy  without entropy=    -1435.71975839  energy(sigma->0) =    -1435.76778737
 
 d Force =-0.8760494E-01[-0.214E+00, 0.391E-01]  d Energy =-0.8835568E-01 0.751E-03
 d Force =-0.3215646E+01[-0.521E+01,-0.123E+01]  d Ewald  =-0.3215463E+01-0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1343


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.791802  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.393114 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5321: real time    0.5992
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4636.12       4583.39

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6576: real time   16.0598


--------------------------------------- Iteration   2267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0708
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7287: real time    3.7291
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8592: real time    3.8895

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5909786E-01  (-0.7200000E-02)
 number of electron     896.0000470 magnetization 
 augmentation part      199.7040058 magnetization 

  free energy =  -0.143573266061E+04  energy without entropy=  -0.143567002143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0699
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6320: real time    3.6322
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.7964

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1029143E-01  (-0.1088216E-01)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6983942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.1280  1.9602  1.9602  1.8024  1.4324  1.2289  1.2289  1.2942  1.2942  1.0080
  0.9335  0.9335  0.7626  0.7626  0.6913  0.6913  0.7727  0.5545  0.5545  0.1805
  0.5206  0.5206  0.4727  0.4727  0.3422  0.3422  0.3044  0.3044  0.3057  0.3451
  0.3451  0.4421  0.4421  0.4607  0.4191  0.4191  0.4071

  free energy =  -0.143574295203E+04  energy without entropy=  -0.143568013825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4459: real time    3.4463
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5845: real time    3.6107

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4871548E-03  (-0.5920143E-03)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6998092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1558  1.9587  1.9587  1.8122  1.4177  1.3205  1.3205  1.2310  1.2310  0.9697
  0.9697  1.0359  0.7661  0.7661  0.7106  0.7106  0.7623  0.5508  0.5508  0.1751
  0.5156  0.5156  0.4941  0.4941  0.4622  0.4622  0.4034  0.4034  0.3433  0.3433
  0.3074  0.3074  0.3169  0.3432  0.3432  0.4111  0.4111  0.4072

  free energy =  -0.143574343919E+04  energy without entropy=  -0.143568082509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2267(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0681
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2800: real time    2.2802
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3518: real time    2.3755

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5038729E-04  (-0.6195159E-04)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6998092 magnetization 

  free energy =  -0.143574348958E+04  energy without entropy=  -0.143568084486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16900.27933-17223.22473-17147.82373  -236.90095  -697.68148  -145.96930
  Hartree  2767.05336  2588.86841  2592.41822  -251.38106  -547.92913  -141.95243
  E(xc)   -3991.68377 -3988.43444 -3992.98538     0.62166    -0.61089    -2.64014
  Local    1842.38054  2335.31121  2260.75987   501.80338  1248.71665   300.71115
  n-local -2677.81808 -2677.81808 -2677.81808     0.00000     0.00000     0.00000
  augment  1409.60956  1409.60956  1409.60956     0.00000     0.00000     0.00000
  Kinetic 10493.98118 10510.46592 10508.03518    -8.60757    -7.75031   -12.98570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.38803   -20.85363   -23.43584     5.53546    -5.25516    -2.83643
  in kB     -23.00710   -14.81355   -16.64784     3.93216    -3.73304    -2.01488
  external pressure =      -18.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.50 kB
  Total+kin.    -6.915       4.486       3.939       1.630      -1.790      -0.455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74348958 eV

  energy  without entropy=    -1435.68084486  energy(sigma->0) =    -1435.72260800
 
 d Force =-0.4777134E-01[-0.173E+00, 0.778E-01]  d Energy =-0.4831228E-01 0.541E-03
 d Force =-0.1876668E+01[-0.389E+01, 0.132E+00]  d Ewald  =-0.1876189E+01-0.478E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.743490  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.344802 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5433: real time    0.6213
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4633.59       4583.67

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5316: real time   15.7856


--------------------------------------- Iteration   2268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0725
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7017: real time    3.7021
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8346: real time    3.8666

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1634697E-01  (-0.5630573E-02)
 number of electron     896.0000544 magnetization 
 augmentation part      199.6984455 magnetization 

  free energy =  -0.143572709222E+04  energy without entropy=  -0.143567639742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0708
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6057: real time    3.6061
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7414: real time    3.7744

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9538732E-02  (-0.1008950E-01)
 number of electron     896.0000544 magnetization 
 augmentation part      199.6957314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.0782  2.0782  1.8576  1.8576  1.6551  1.3690  1.3690  0.9958  0.9958  0.8999
  0.8548  0.8548  0.6428  0.6428  0.7411  0.6158  0.6158  0.1762  0.5297  0.5297
  0.4461  0.4461  0.2539  0.3186  0.3186  0.3015  0.4820  0.4117  0.4117  0.4215
  0.4215  0.4019  0.4019  0.4073  0.3499

  free energy =  -0.143573663095E+04  energy without entropy=  -0.143568602498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3781: real time    3.3785
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5096: real time    3.5400

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4292959E-03  (-0.5358704E-03)
 number of electron     896.0000544 magnetization 
 augmentation part      199.6958755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0740  2.0740  1.8714  1.8714  1.6583  1.3551  1.3551  0.9950  0.9950  0.9901
  0.8510  0.8510  0.6573  0.6573  0.7405  0.6447  0.6447  0.1478  0.5399  0.5399
  0.4854  0.4854  0.3019  0.3019  0.2641  0.4609  0.4609  0.4154  0.4154  0.4385
  0.4385  0.4093  0.3736  0.3736  0.3631  0.3631

  free energy =  -0.143573706024E+04  energy without entropy=  -0.143568651293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2268(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0673
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.3385: real time    2.3387
       DOS:  cpu time    0.0020: real time    2.1922
    --------------------------------------------
      LOOP:  cpu time    2.4120: real time    4.6233

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4956303E-04  (-0.6180848E-04)
 number of electron     896.0000544 magnetization 
 augmentation part      199.6958755 magnetization 

  free energy =  -0.143573710981E+04  energy without entropy=  -0.143568655244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0633: real time    0.0636
    FORHAR:  cpu time    0.0423: real time    0.0427
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16903.45873-17217.74068-17149.52893  -243.59434  -702.49454  -163.80006
  Hartree  2763.94381  2593.51464  2591.81740  -257.80004  -551.73407  -151.45913
  E(xc)   -3991.53723 -3988.39685 -3992.85663     0.64275    -0.70493    -2.58703
  Local    1848.56718  2324.89429  2262.54744   515.19170  1257.51782   327.05592
  n-local -2677.63725 -2677.63725 -2677.63725     0.00000     0.00000     0.00000
  augment  1409.67381  1409.67381  1409.67381     0.00000     0.00000     0.00000
  Kinetic 10493.05974 10510.53159 10507.63285    -9.50230    -7.60528   -12.64940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.02013   -20.79192   -23.98279     4.93778    -5.02099    -3.43970
  in kB     -23.45612   -14.76971   -17.03637     3.50759    -3.56670    -2.44342
  external pressure =      -18.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.25 kB
  Total+kin.    -7.278       4.311       3.712       0.999      -1.682      -0.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73710981 eV

  energy  without entropy=    -1435.68655244  energy(sigma->0) =    -1435.72025735
 
 d Force =-0.6086088E-02[-0.132E+00, 0.120E+00]  d Energy =-0.6379768E-02 0.294E-03
 d Force =-0.6000004E+00[-0.264E+01, 0.144E+01]  d Ewald  =-0.5992193E+00-0.781E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.737110  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.338422 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5349: real time    0.6098
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4630.08       4588.31

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4575: real time   18.3359


--------------------------------------- Iteration   2269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0687
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7251: real time    3.7254
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8560: real time    3.8883

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2602199E-01  (-0.4736736E-02)
 number of electron     896.0000495 magnetization 
 augmentation part      199.6947500 magnetization 

  free energy =  -0.143576308224E+04  energy without entropy=  -0.143572592634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0944
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6370: real time    3.6373
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7817: real time    3.8237

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8292396E-02  (-0.8882848E-02)
 number of electron     896.0000495 magnetization 
 augmentation part      199.6909284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.0451  2.0451  1.8751  1.8751  1.6615  1.4453  1.4453  1.0521  1.0521  0.9905
  0.8951  0.8951  0.6777  0.6777  0.7617  0.7617  0.7776  0.5737  0.5737  0.1745
  0.5273  0.5273  0.4524  0.4524  0.3313  0.3313  0.2674  0.4151  0.4151  0.3023
  0.4441  0.4441  0.4049  0.4049  0.3480  0.3971  0.3708  0.3708

  free energy =  -0.143577137463E+04  energy without entropy=  -0.143573436530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0773
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4347: real time    3.4350
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5666: real time    3.6085

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3846660E-03  (-0.4898062E-03)
 number of electron     896.0000495 magnetization 
 augmentation part      199.6912426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0951  2.0951  1.7722  1.7722  1.7127  1.4309  1.4309  1.1831  1.1831  0.9600
  0.9600  0.9100  0.6806  0.6806  0.8091  0.8091  0.7406  0.6101  0.6101  0.5487
  0.5487  0.2007  0.4496  0.4496  0.2619  0.3242  0.3242  0.4830  0.2996  0.4192
  0.4192  0.3998  0.3998  0.3995  0.3995  0.4079  0.4079  0.3665  0.3665

  free energy =  -0.143577175930E+04  energy without entropy=  -0.143573465242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2269(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1776: real time    2.1779
       DOS:  cpu time    0.0021: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    2.2516: real time    2.2771

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2169319E-04  (-0.5419093E-04)
 number of electron     896.0000495 magnetization 
 augmentation part      199.6912426 magnetization 

  free energy =  -0.143577178099E+04  energy without entropy=  -0.143573475586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16908.58661-17212.50514-17150.21165  -249.92286  -706.36637  -181.86172
  Hartree  2759.47730  2598.24856  2591.49127  -263.33602  -554.77177  -160.99580
  E(xc)   -3991.35986 -3988.34330 -3992.68903     0.67451    -0.79369    -2.51780
  Local    1857.97577  2314.56038  2262.95257   527.05230  1264.55171   353.57400
  n-local -2677.38577 -2677.38577 -2677.38577     0.00000     0.00000     0.00000
  augment  1409.75562  1409.75562  1409.75562     0.00000     0.00000     0.00000
  Kinetic 10492.11179 10510.40363 10507.17023   -10.28914    -7.43062   -12.20825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.64324   -20.89750   -24.54824     4.17879    -4.81073    -4.00956
  in kB     -23.89875   -14.84471   -17.43804     2.96844    -3.41734    -2.84823
  external pressure =      -18.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.05 kB
  Total+kin.    -7.636       4.037       3.454       0.298      -1.584      -1.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77178099 eV

  energy  without entropy=    -1435.73475586  energy(sigma->0) =    -1435.75943928
 
 d Force = 0.3440129E-01[-0.917E-01, 0.160E+00]  d Energy = 0.3467118E-01-0.270E-03
 d Force = 0.5735686E+00[-0.150E+01, 0.264E+01]  d Ewald  = 0.5746897E+00-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1144


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.771781  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.373094 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5286: real time    0.6050
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4627.41       4590.70

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4123: real time   15.7067


--------------------------------------- Iteration   2270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0700
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7238: real time    3.7241
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8533: real time    3.8839

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6111228E-01  (-0.5532294E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.6906026 magnetization 

  free energy =  -0.143583287158E+04  energy without entropy=  -0.143580941809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0630
    SETDIJ:  cpu time    0.0249: real time    0.0257
     EDDAV:  cpu time    3.6454: real time    3.6458
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8028

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9176650E-02  (-0.9811955E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.6831527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.0992  2.0992  1.5834  1.5834  1.5626  1.5626  1.3292  1.3292  0.9628  0.9628
  0.9001  0.9001  0.7561  0.7561  0.7228  0.5412  0.5412  0.5758  0.5758  0.5406
  0.2678  0.2678  0.4066  0.4066  0.4605  0.4605  0.4115  0.4115  0.3663  0.3663
  0.3343  0.3343  0.4174  0.4174  0.3611  0.3789

  free energy =  -0.143584204823E+04  energy without entropy=  -0.143581878711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0713
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5516: real time    3.5519
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6811: real time    3.7176

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3850075E-03  (-0.5668803E-03)
 number of electron     896.0000312 magnetization 
 augmentation part      199.6850535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.1039  2.1039  1.5342  1.5342  1.5239  1.5239  1.3940  1.3940  1.0518  1.0518
  0.8962  0.8962  0.7808  0.7808  0.7944  0.5454  0.5454  0.5809  0.5809  0.5885
  0.4562  0.4562  0.4861  0.4861  0.3783  0.3783  0.2718  0.2718  0.3654  0.3654
  0.4241  0.4023  0.4023  0.3302  0.3302  0.3649  0.3716

  free energy =  -0.143584243324E+04  energy without entropy=  -0.143581908563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2270(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0709
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3634: real time    2.3636
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4373: real time    2.4621

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.3594389E-05  (-0.7530888E-04)
 number of electron     896.0000312 magnetization 
 augmentation part      199.6850535 magnetization 

  free energy =  -0.143584242964E+04  energy without entropy=  -0.143581906179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1936: real time    0.1936
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16915.63672-17207.45791-17149.81626  -255.81670  -709.33802  -199.95255
  Hartree  2753.30679  2602.59015  2591.93286  -268.11726  -556.97170  -170.21673
  E(xc)   -3991.17091 -3988.28714 -3992.49401     0.71646    -0.87353    -2.44160
  Local    1870.86465  2304.67706  2261.34577   537.47568  1269.84729   379.70336
  n-local -2677.08843 -2677.08843 -2677.08843     0.00000     0.00000     0.00000
  augment  1409.81822  1409.81822  1409.81822     0.00000     0.00000     0.00000
  Kinetic 10491.20717 10510.01837 10506.64499   -10.97683    -7.26127   -11.67453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.33071   -21.36116   -25.28834     3.28136    -4.59723    -4.58205
  in kB     -24.38710   -15.17407   -17.96378     2.33094    -3.26568    -3.25490
  external pressure =      -19.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.49 kB
  Total+kin.    -8.044       3.533       3.049      -0.455      -1.478      -1.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.84242964 eV

  energy  without entropy=    -1435.81906179  energy(sigma->0) =    -1435.83464036
 
 d Force = 0.7033652E-01[-0.577E-01, 0.198E+00]  d Energy = 0.7064865E-01-0.312E-03
 d Force = 0.1605834E+01[-0.505E+00, 0.372E+01]  d Ewald  = 0.1607260E+01-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1273


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.842430  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.443742 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5230: real time    0.6035
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4626.84       4589.16

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6820: real time   15.9873


--------------------------------------- Iteration   2271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0722
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7762: real time    3.7765
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.9058: real time    3.9437

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8726251E-01  (-0.8244908E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6796985 magnetization 

  free energy =  -0.143592969574E+04  energy without entropy=  -0.143591949619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0828
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6356: real time    3.6361
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8142

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1120517E-01  (-0.1189521E-01)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6738034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.0758  2.0758  1.7030  1.7030  1.7099  1.5843  1.5843  1.2513  1.2513  0.9379
  0.8918  0.8918  0.8328  0.8328  0.8020  0.6444  0.6444  0.5229  0.5229  0.6157
  0.4902  0.4902  0.2317  0.3910  0.3910  0.4852  0.4852  0.2767  0.2767  0.3874
  0.3874  0.4519  0.4519  0.3560  0.3560  0.3607  0.4090  0.4090  0.3781

  free energy =  -0.143594090092E+04  energy without entropy=  -0.143593056813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0846
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4963: real time    3.4967
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6333: real time    3.6747

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4792852E-03  (-0.6406704E-03)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6753617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.1365  2.0467  1.6053  1.6053  1.5232  1.5232  1.3108  1.1722  1.0663  1.0663
  1.0521  0.5404  0.5404  0.7039  0.7039  0.6362  0.6362  0.6494  0.6494  0.4151
  0.4151  0.2446  0.2446  0.4313  0.4313  0.4863  0.2945  0.3661  0.3661  0.3843
  0.3843  0.3556  0.4198  0.4198  0.3983

  free energy =  -0.143594138020E+04  energy without entropy=  -0.143593115228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2271(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0737
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3548: real time    2.3550
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4196: real time    2.4571

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5371919E-04  (-0.7010059E-04)
 number of electron     896.0000037 magnetization 
 augmentation part      199.6753617 magnetization 

  free energy =  -0.143594143392E+04  energy without entropy=  -0.143593125711E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16924.55565-17202.51425-17148.30741  -261.20376  -711.45261  -217.86326
  Hartree  2746.47814  2606.84171  2592.85613  -271.89124  -558.71121  -179.51904
  E(xc)   -3990.98005 -3988.23931 -3992.27931     0.76490    -0.94205    -2.35907
  Local    1886.08783  2294.86789  2258.04137   546.18825  1273.82733   405.70931
  n-local -2676.68296 -2676.68296 -2676.68296     0.00000     0.00000     0.00000
  augment  1409.83937  1409.83937  1409.83937     0.00000     0.00000     0.00000
  Kinetic 10490.36811 10509.38294 10506.04849   -11.55548    -7.11556   -11.05568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.07669   -22.13610   -26.11580     2.30267    -4.39410    -5.08773
  in kB     -24.91701   -15.72456   -18.55157     1.63572    -3.12139    -3.61411
  external pressure =      -19.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.04 kB
  Total+kin.    -8.501       2.836       2.558      -1.221      -1.373      -1.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.94143392 eV

  energy  without entropy=    -1435.93125711  energy(sigma->0) =    -1435.93804165
 
 d Force = 0.9898648E-01[-0.307E-01, 0.229E+00]  d Energy = 0.9900428E-01-0.178E-04
 d Force = 0.2464603E+01[ 0.307E+00, 0.462E+01]  d Ewald  = 0.2466310E+01-0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.941434  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.542747 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5281: real time    0.6110
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4627.12       4586.20

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6830: real time   16.0244


--------------------------------------- Iteration   2272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0702
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7875: real time    3.7878
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9177: real time    3.9485

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1043667E+00  (-0.1052562E-01)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6697054 magnetization 

  free energy =  -0.143604574694E+04  energy without entropy=  -0.143604743853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0746
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    3.6342: real time    3.6344
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7667: real time    3.8050

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1296545E-01  (-0.1365508E-01)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6650025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1438  2.1438  1.7141  1.5853  1.5853  1.4836  1.4836  1.2153  1.0984  1.0984
  1.0184  0.8161  0.8161  0.7562  0.7010  0.7010  0.4593  0.4593  0.5709  0.5709
  0.5375  0.5375  0.2875  0.2875  0.2579  0.5075  0.5075  0.3973  0.3973  0.3346
  0.3346  0.3815  0.3815  0.3811  0.3811  0.4062  0.4122

  free energy =  -0.143605871238E+04  energy without entropy=  -0.143606049567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0704
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5354: real time    3.5358
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6773: real time    3.7027

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5643765E-03  (-0.7459225E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6655281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1443  2.1443  1.7213  1.6618  1.6618  1.4309  1.4309  1.2924  1.0761  1.0761
  1.0173  0.8587  0.8587  0.7423  0.7226  0.7226  0.4600  0.4600  0.5964  0.5964
  0.5309  0.5309  0.2611  0.2611  0.2552  0.4894  0.4894  0.3419  0.3419  0.3418
  0.3935  0.3935  0.4609  0.4336  0.4336  0.3816  0.3816  0.4108

  free energy =  -0.143605927676E+04  energy without entropy=  -0.143606114868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2272(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0773
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4276: real time    2.4278
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4905: real time    2.5331

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4167669E-04  (-0.8437857E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.6655281 magnetization 

  free energy =  -0.143605931844E+04  energy without entropy=  -0.143606122070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.2058: real time    0.2058
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16935.26317-17197.57191-17145.67077  -266.01184  -712.75185  -235.38486
  Hartree  2737.91675  2611.04374  2594.60852  -274.78964  -559.51538  -188.38142
  E(xc)   -3990.77357 -3988.18168 -3992.03565     0.81559    -1.00365    -2.26988
  Local    1904.80848  2285.11950  2252.75398   553.26350  1276.03576   430.89498
  n-local -2676.26680 -2676.26680 -2676.26680     0.00000     0.00000     0.00000
  augment  1409.87739  1409.87739  1409.87739     0.00000     0.00000     0.00000
  Kinetic 10489.68415 10508.53007 10505.45000   -12.03189    -6.98333   -10.37359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.64824   -23.08117   -26.91481     1.24572    -4.21845    -5.51478
  in kB     -25.32302   -16.39590   -19.11915     0.88491    -2.99661    -3.91747
  external pressure =      -20.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.58 kB
  Total+kin.    -8.845       2.050       2.059      -2.000      -1.283      -1.855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05931844 eV

  energy  without entropy=    -1436.06122070  energy(sigma->0) =    -1436.05995252
 
 d Force = 0.1182647E+00[-0.143E-01, 0.251E+00]  d Energy = 0.1178845E+00 0.380E-03
 d Force = 0.3126442E+01[ 0.919E+00, 0.533E+01]  d Ewald  = 0.3128388E+01-0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1187


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.059318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.660631 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5329: real time    0.6193
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4628.25       4585.36

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.8346: real time   16.1371


--------------------------------------- Iteration   2273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0693
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6990: real time    3.6993
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8296: real time    3.8589

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1159115E+00  (-0.5904765E-02)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6614777 magnetization 

  free energy =  -0.143617518831E+04  energy without entropy=  -0.143618764703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0703
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6571: real time    3.6574
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7968: real time    3.8227

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9745510E-02  (-0.1039571E-01)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6556682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.0340  2.0340  1.7334  1.7334  1.4261  1.3537  1.3537  1.2578  0.9806  0.9806
  0.7768  0.7768  0.8066  0.8066  0.7483  0.5089  0.5089  0.6317  0.6317  0.2257
  0.4542  0.4542  0.4607  0.4607  0.2691  0.3548  0.3548  0.4984  0.3195  0.3411
  0.3411  0.3900  0.3900  0.4086  0.4318

  free energy =  -0.143618493382E+04  energy without entropy=  -0.143619744551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3615: real time    3.3618
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4979: real time    3.5274

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4145724E-03  (-0.5641726E-03)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6567383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.0767  2.0767  1.7954  1.5851  1.5851  1.2575  1.2575  1.2770  0.9995  0.9995
  0.9380  0.9380  0.7376  0.7376  0.7220  0.7220  0.4893  0.4893  0.5543  0.5543
  0.4579  0.4579  0.2223  0.5324  0.2658  0.4178  0.4178  0.3543  0.3543  0.3312
  0.3312  0.3791  0.3791  0.4194  0.4194  0.4364

  free energy =  -0.143618534839E+04  energy without entropy=  -0.143619790465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2273(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0645
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3450: real time    2.3452
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4164: real time    2.4373

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2939591E-04  (-0.6668723E-04)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6567383 magnetization 

  free energy =  -0.143618537779E+04  energy without entropy=  -0.143619800289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5663: real time    0.5665
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16947.65586-17192.51835-17141.91296  -270.17118  -713.27238  -252.31588
  Hartree  2728.02779  2615.39891  2596.84991  -276.70351  -559.58267  -196.62980
  E(xc)   -3990.55845 -3988.11197 -3991.76353     0.87002    -1.05422    -2.18272
  Local    1926.48283  2275.12775  2245.88217   558.58121  1276.74206   454.84244
  n-local -2675.83829 -2675.83829 -2675.83829     0.00000     0.00000     0.00000
  augment  1409.95120  1409.95120  1409.95120     0.00000     0.00000     0.00000
  Kinetic 10489.20512 10507.46734 10504.87779   -12.43539    -6.87353    -9.64417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.01714   -24.15489   -27.58520     0.14115    -4.04073    -5.93013
  in kB     -25.58507   -17.15863   -19.59537     0.10027    -2.87037    -4.21251
  external pressure =      -20.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.08 kB
  Total+kin.    -9.056       1.207       1.622      -2.776      -1.186      -2.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.18537779 eV

  energy  without entropy=    -1436.19800289  energy(sigma->0) =    -1436.18958616
 
 d Force = 0.1266028E+00[-0.866E-02, 0.262E+00]  d Energy = 0.1260593E+00 0.543E-03
 d Force = 0.3579048E+01[ 0.132E+01, 0.584E+01]  d Ewald  = 0.3581179E+01-0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1853


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.185378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.786690 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5309: real time    0.6833
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4625.02       4587.75

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5005: real time   15.9097


--------------------------------------- Iteration   2274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0812
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.7630: real time    3.7633
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8912: real time    3.9353

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1139564E+00  (-0.5295372E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6526365 magnetization 

  free energy =  -0.143629930480E+04  energy without entropy=  -0.143632045215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6745: real time    3.6748
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8126: real time    3.8331

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9476388E-02  (-0.1004417E-01)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6471849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.0934  1.9132  1.9132  1.7760  1.5344  1.5344  1.4136  1.1166  1.1166  0.9592
  0.9592  0.9184  0.7933  0.7933  0.6856  0.6856  0.5283  0.5283  0.6481  0.6481
  0.6240  0.5022  0.5022  0.4249  0.4249  0.2701  0.2701  0.5039  0.2797  0.3756
  0.3756  0.4497  0.3311  0.3311  0.3734  0.3734  0.4068  0.3594

  free energy =  -0.143630878119E+04  energy without entropy=  -0.143633015371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0636
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3939: real time    3.3942
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5242: real time    3.5536

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3580280E-03  (-0.5552886E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6485653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1055  1.9647  1.7780  1.7780  1.6406  1.6406  1.4919  0.9353  0.9353  1.0016
  1.0016  1.0147  0.9447  0.9447  0.7129  0.7129  0.4718  0.4718  0.6573  0.6104
  0.6104  0.5160  0.5160  0.4148  0.4148  0.2723  0.2723  0.3784  0.3784  0.4706
  0.4706  0.2834  0.3268  0.3268  0.4641  0.4040  0.4040  0.3599  0.3599

  free energy =  -0.143630913922E+04  energy without entropy=  -0.143633033266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2274(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    2.3319: real time    2.3323
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4046: real time    2.4253

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2285249E-04  (-0.6360652E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6485653 magnetization 

  free energy =  -0.143630916207E+04  energy without entropy=  -0.143633038672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16961.61440-17187.23487-17137.06057  -273.61515  -713.04351  -268.46467
  Hartree  2717.32998  2620.31163  2599.95325  -277.92877  -559.10339  -204.29639
  E(xc)   -3990.33945 -3988.03961 -3991.46957     0.92369    -1.09728    -2.09702
  Local    1950.51504  2264.44920  2237.12937   562.42670  1276.16275   477.45845
  n-local -2675.37083 -2675.37083 -2675.37083     0.00000     0.00000     0.00000
  augment  1410.05242  1410.05242  1410.05242     0.00000     0.00000     0.00000
  Kinetic 10488.87174 10506.22637 10504.28278   -12.76166    -6.77357    -8.86866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.18698   -25.23717   -28.11463    -0.95519    -3.85499    -6.26829
  in kB     -25.70571   -17.92743   -19.97146    -0.67853    -2.73843    -4.45273
  external pressure =      -21.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.50 kB
  Total+kin.    -9.140       0.392       1.256      -3.514      -1.081      -2.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30916207 eV

  energy  without entropy=    -1436.33038672  energy(sigma->0) =    -1436.31623695
 
 d Force = 0.1241676E+00[-0.137E-01, 0.262E+00]  d Energy = 0.1237843E+00 0.383E-03
 d Force = 0.3820573E+01[ 0.151E+01, 0.613E+01]  d Ewald  = 0.3822823E+01-0.225E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.309162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.910475 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5225: real time    0.6108
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4626.00       4586.91

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5785: real time   15.8733


--------------------------------------- Iteration   2275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6770: real time    3.6774
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8353

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1032669E+00  (-0.4910990E-02)
 number of electron     895.9999770 magnetization 
 augmentation part      199.6466350 magnetization 

  free energy =  -0.143641240612E+04  energy without entropy=  -0.143643951461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.0820
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6517: real time    3.6521
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8300

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8685191E-02  (-0.9381074E-02)
 number of electron     895.9999770 magnetization 
 augmentation part      199.6374570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.1299  2.0024  2.0024  1.8399  1.4841  1.3261  1.3261  1.1539  1.1539  0.9975
  0.9975  0.8374  0.6817  0.6817  0.6908  0.6908  0.6059  0.5585  0.5585  0.4510
  0.4510  0.4422  0.4422  0.2390  0.2390  0.4391  0.4391  0.2791  0.3630  0.3630
  0.3833  0.3833  0.3037  0.3611  0.3611  0.3403

  free energy =  -0.143642109131E+04  energy without entropy=  -0.143644807047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0615
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3446: real time    3.3450
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4755: real time    3.5031

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3561816E-03  (-0.5249775E-03)
 number of electron     895.9999770 magnetization 
 augmentation part      199.6389724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1276  2.0410  2.0410  1.8128  1.5438  1.3536  1.3536  1.2263  1.2263  0.9542
  0.9542  0.8351  0.7424  0.7424  0.7142  0.7142  0.5569  0.5569  0.5953  0.4334
  0.4334  0.4903  0.4903  0.3112  0.3112  0.2575  0.2575  0.4689  0.4373  0.4373
  0.3911  0.3911  0.3602  0.3602  0.2946  0.3167  0.3579

  free energy =  -0.143642144750E+04  energy without entropy=  -0.143644863782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2275(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0651
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2215: real time    2.2218
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2938: real time    2.3144

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2235123E-04  (-0.6161029E-04)
 number of electron     895.9999770 magnetization 
 augmentation part      199.6389724 magnetization 

  free energy =  -0.143642146985E+04  energy without entropy=  -0.143644861716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16977.00533-17181.60522-17131.16194  -276.28429  -712.08255  -283.65453
  Hartree  2705.44909  2625.25314  2603.52318  -278.20983  -558.01289  -211.54357
  E(xc)   -3990.13994 -3987.98041 -3991.17440     0.97499    -1.13368    -2.01906
  Local    1977.06779  2253.39057  2226.86595   564.53296  1274.24813   498.77169
  n-local -2674.89363 -2674.89363 -2674.89363     0.00000     0.00000     0.00000
  augment  1410.11782  1410.11782  1410.11782     0.00000     0.00000     0.00000
  Kinetic 10488.70901 10504.83873 10503.71188   -13.00975    -6.67978    -8.05125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.32666   -26.51047   -28.64262    -1.99591    -3.66077    -6.49672
  in kB     -25.80494   -18.83193   -20.34652    -1.41781    -2.60046    -4.61500
  external pressure =      -21.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.96 kB
  Total+kin.    -9.216      -0.522       0.861      -4.186      -0.967      -2.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.42146985 eV

  energy  without entropy=    -1436.44861716  energy(sigma->0) =    -1436.43051895
 
 d Force = 0.1122609E+00[-0.272E-01, 0.252E+00]  d Energy = 0.1123078E+00-0.469E-04
 d Force = 0.3860352E+01[ 0.150E+01, 0.622E+01]  d Ewald  = 0.3862670E+01-0.232E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0764: real time    0.1311


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.421470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.022782 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5199: real time    0.6076
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4627.27       4583.81

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3245: real time   15.6179


--------------------------------------- Iteration   2276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0671
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7661: real time    3.7665
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8957: real time    3.9258

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8287632E-01  (-0.5530481E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6327856 magnetization 

  free energy =  -0.143650432381E+04  energy without entropy=  -0.143653384444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0646
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6417: real time    3.6422
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7829: real time    3.8045

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9628025E-02  (-0.1023495E-01)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6295971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1460  2.0740  2.0740  1.8802  1.4940  1.4940  1.5264  1.2129  1.2129  1.0000
  1.0000  0.9914  0.9914  0.7910  0.6522  0.6522  0.5727  0.5727  0.5880  0.5880
  0.4382  0.4382  0.4975  0.4975  0.4341  0.4341  0.2399  0.3102  0.3102  0.3536
  0.3536  0.2872  0.3034  0.3883  0.3883  0.3557  0.3557  0.3901  0.4163

  free energy =  -0.143651395184E+04  energy without entropy=  -0.143654376560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0640
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3674: real time    3.3677
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4985: real time    3.5276

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4264511E-03  (-0.5543005E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6297381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.0127  2.0127  1.9057  1.9057  1.4737  1.4737  1.1609  1.1609  1.1395  1.1395
  0.9589  0.7364  0.7364  0.7384  0.7384  0.5663  0.5663  0.5983  0.4263  0.4263
  0.5479  0.4555  0.4555  0.4730  0.4730  0.2755  0.2755  0.2974  0.2974  0.3544
  0.3544  0.3637  0.3637  0.3417  0.3879

  free energy =  -0.143651437829E+04  energy without entropy=  -0.143654420479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2276(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0621
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3490: real time    2.3493
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4197: real time    2.4386

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3999543E-04  (-0.7516808E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6297381 magnetization 

  free energy =  -0.143651441828E+04  energy without entropy=  -0.143654423197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0378
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16993.68687-17175.51980-17124.28584  -278.12472  -710.39545  -297.72822
  Hartree  2692.45496  2630.47610  2607.96681  -277.54864  -556.48669  -218.14577
  E(xc)   -3989.96198 -3987.93207 -3990.87661     1.01706    -1.16673    -1.95207
  Local    2006.02223  2241.67955  2214.80901   564.86240  1271.18219   518.38180
  n-local -2674.43741 -2674.43741 -2674.43741     0.00000     0.00000     0.00000
  augment  1410.16278  1410.16278  1410.16278     0.00000     0.00000     0.00000
  Kinetic 10488.73451 10503.38606 10503.15234   -13.18038    -6.57143    -7.18399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.34325   -27.81626   -29.14040    -2.97427    -3.43811    -6.62825
  in kB     -25.81673   -19.75951   -20.70012    -2.11280    -2.44229    -4.70843
  external pressure =      -22.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.39 kB
  Total+kin.    -9.218      -1.425       0.461      -4.792      -0.832      -2.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.51441828 eV

  energy  without entropy=    -1436.54423197  energy(sigma->0) =    -1436.52435618
 
 d Force = 0.9295884E-01[-0.476E-01, 0.233E+00]  d Energy = 0.9294844E-01 0.104E-04
 d Force = 0.3718051E+01[ 0.132E+01, 0.612E+01]  d Ewald  = 0.3720373E+01-0.232E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1368


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0120

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.514418  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.115731 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5310: real time    0.6558
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4624.45       4585.08

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.5501: real time   15.8947


--------------------------------------- Iteration   2277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0652
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7881: real time    3.7884
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9154: real time    3.9439

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5688384E-01  (-0.7023636E-02)
 number of electron     895.9999647 magnetization 
 augmentation part      199.6261823 magnetization 

  free energy =  -0.143657126213E+04  energy without entropy=  -0.143660035477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6721: real time    3.6724
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8039: real time    3.8332

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1087222E-01  (-0.1147251E-01)
 number of electron     895.9999647 magnetization 
 augmentation part      199.6204884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.0420  2.0420  1.9251  1.9251  1.4517  1.4517  1.2631  1.2631  1.2068  1.2068
  1.0002  0.8039  0.8039  0.7308  0.7308  0.5678  0.5678  0.4303  0.4303  0.5833
  0.5833  0.5973  0.2605  0.2757  0.2757  0.4928  0.4928  0.3719  0.3719  0.4243
  0.4243  0.3703  0.3703  0.3300  0.3300  0.3420  0.4090

  free energy =  -0.143658213434E+04  energy without entropy=  -0.143661112287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0648
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4437: real time    3.4441
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5833: real time    3.6035

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4687503E-03  (-0.6511538E-03)
 number of electron     895.9999647 magnetization 
 augmentation part      199.6218872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.0240  2.0240  1.9283  1.9283  1.4604  1.4604  1.2279  1.2279  1.2164  1.2164
  1.0257  0.8119  0.8119  0.7398  0.7398  0.5664  0.5664  0.6191  0.6191  0.6074
  0.4224  0.4224  0.5088  0.5088  0.4325  0.4325  0.2704  0.2704  0.2748  0.3439
  0.3439  0.4271  0.3930  0.3930  0.3519  0.3519  0.3341  0.3341

  free energy =  -0.143658260309E+04  energy without entropy=  -0.143661168374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2277(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0739
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.3934: real time    2.3937
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4588: real time    2.4966

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4957375E-04  (-0.7399032E-04)
 number of electron     895.9999647 magnetization 
 augmentation part      199.6218872 magnetization 

  free energy =  -0.143658265267E+04  energy without entropy=  -0.143661175514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17011.51204-17168.87862-17116.52356  -279.08836  -707.97582  -310.54659
  Hartree  2679.41031  2636.18399  2612.56815  -276.07066  -554.33539  -223.77715
  E(xc)   -3989.80325 -3987.90040 -3990.57882     1.05226    -1.20070    -1.89688
  Local    2036.19292  2229.05785  2201.86524   563.55457  1266.74678   535.80224
  n-local -2674.05787 -2674.05787 -2674.05787     0.00000     0.00000     0.00000
  augment  1410.19657  1410.19657  1410.19657     0.00000     0.00000     0.00000
  Kinetic 10488.90704 10501.97560 10502.64873   -13.28214    -6.44902    -6.29535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.29780   -29.05436   -29.51304    -3.83432    -3.21415    -6.71373
  in kB     -25.78444   -20.63901   -20.96483    -2.72374    -2.28320    -4.76915
  external pressure =      -22.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.77 kB
  Total+kin.    -9.188      -2.246       0.123      -5.299      -0.697      -2.360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.58265267 eV

  energy  without entropy=    -1436.61175514  energy(sigma->0) =    -1436.59235349
 
 d Force = 0.6843093E-01[-0.724E-01, 0.209E+00]  d Energy = 0.6823438E-01 0.197E-03
 d Force = 0.3419234E+01[ 0.985E+00, 0.585E+01]  d Ewald  = 0.3421535E+01-0.230E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.582653  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.183965 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.6240
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4623.47       4583.25

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7291: real time   16.0838


--------------------------------------- Iteration   2278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0709
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6935: real time    3.6939
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8254: real time    3.8552

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3165442E-01  (-0.4683203E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6189129 magnetization 

  free energy =  -0.143661425752E+04  energy without entropy=  -0.143663894483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0734
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6853: real time    3.6857
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8173: real time    3.8543

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8680192E-02  (-0.9326986E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6142288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.1320  2.1320  1.7128  1.5068  1.5068  1.3628  1.1056  1.1056  1.1332  1.0005
  0.8757  0.8757  0.6317  0.6317  0.6835  0.6835  0.7232  0.6308  0.4058  0.4058
  0.4837  0.4837  0.2299  0.2430  0.3630  0.3630  0.4505  0.4505  0.3037  0.3037
  0.3687  0.3687  0.3262  0.4233  0.3932

  free energy =  -0.143662293771E+04  energy without entropy=  -0.143664798599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3709: real time    3.3712
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5019: real time    3.5352

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3671609E-03  (-0.5124695E-03)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6151174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1254  2.1254  1.9568  1.4492  1.4492  1.3905  1.2187  1.2187  0.9873  0.9873
  0.9566  0.9566  0.7425  0.7425  0.6939  0.6939  0.6069  0.6069  0.4108  0.4108
  0.4902  0.4902  0.2246  0.4489  0.4489  0.3952  0.3952  0.2719  0.3017  0.3017
  0.3328  0.3328  0.3956  0.3406  0.3613  0.3613

  free energy =  -0.143662330487E+04  energy without entropy=  -0.143664845056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2278(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0672
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2437: real time    2.2440
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3164: real time    2.3408

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2718174E-04  (-0.5847758E-04)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6151174 magnetization 

  free energy =  -0.143662333205E+04  energy without entropy=  -0.143664841005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.33006-17161.59115-17107.98889  -279.13476  -704.80503  -321.98712
  Hartree  2665.20164  2642.53917  2617.89221  -273.83176  -551.78350  -228.63270
  E(xc)   -3989.67558 -3987.89272 -3990.29094     1.07535    -1.23781    -1.85533
  Local    2068.54548  2215.18914  2187.52348   560.61113  1261.15474   551.11559
  n-local -2673.72162 -2673.72162 -2673.72162     0.00000     0.00000     0.00000
  augment  1410.20510  1410.20510  1410.20510     0.00000     0.00000     0.00000
  Kinetic 10489.22461 10500.64783 10502.19325   -13.29245    -6.31310    -5.38312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.18191   -30.25572   -29.81889    -4.57250    -2.98471    -6.74268
  in kB     -25.70211   -21.49240   -21.18209    -3.24811    -2.12022    -4.78972
  external pressure =      -22.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.11 kB
  Total+kin.    -9.118      -3.009      -0.191      -5.709      -0.560      -2.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62333205 eV

  energy  without entropy=    -1436.64841005  energy(sigma->0) =    -1436.63169138
 
 d Force = 0.4105935E-01[-0.993E-01, 0.181E+00]  d Energy = 0.4067938E-01 0.380E-03
 d Force = 0.2993141E+01[ 0.529E+00, 0.546E+01]  d Ewald  = 0.2995368E+01-0.223E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.623332  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.224645 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5466: real time    0.6347
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4621.22       4583.11

    ORTHCH:  cpu time    0.2616: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4404: real time   15.7815


--------------------------------------- Iteration   2279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0722
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6991: real time    3.6994
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8301: real time    3.8612

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2406178E-02  (-0.4585375E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.6122968 magnetization 

  free energy =  -0.143662571105E+04  energy without entropy=  -0.143664386207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6611: real time    3.6614
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8254

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9314660E-02  (-0.9943773E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6087518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.1465  2.1465  1.9010  1.5648  1.4487  1.4487  1.2986  1.1154  1.1154  0.9950
  0.9950  0.9933  0.8249  0.8249  0.7015  0.7015  0.5947  0.5947  0.4066  0.4066
  0.5675  0.4552  0.4552  0.4898  0.4898  0.2148  0.2806  0.2806  0.4758  0.2739
  0.3464  0.3464  0.3097  0.3660  0.3660  0.3521  0.4084  0.3880

  free energy =  -0.143663502571E+04  energy without entropy=  -0.143665312993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0613: real time    0.0867
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4362: real time    3.4368
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5918: real time    3.6185

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4068124E-03  (-0.5177893E-03)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6089456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1506  2.1506  1.8414  1.8414  1.4466  1.4466  1.2985  1.1473  1.1473  1.0341
  0.9705  0.9705  0.8233  0.8233  0.6994  0.6994  0.5950  0.5950  0.4779  0.4779
  0.6098  0.3871  0.3871  0.2160  0.4895  0.4895  0.3151  0.3151  0.2722  0.3908
  0.3908  0.3384  0.3384  0.3085  0.4166  0.4029  0.4029  0.3498  0.3670

  free energy =  -0.143663543252E+04  energy without entropy=  -0.143665358606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2279(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0698
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    2.1679: real time    2.1681
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2324: real time    2.2663

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4322089E-04  (-0.5059110E-04)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6089456 magnetization 

  free energy =  -0.143663547574E+04  energy without entropy=  -0.143665360284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.99269-17153.57926-17098.81496  -278.23090  -700.85491  -331.94552
  Hartree  2650.61266  2649.35714  2623.57275  -270.88235  -548.70966  -232.65953
  E(xc)   -3989.58203 -3987.91036 -3990.01543     1.08486    -1.27580    -1.83117
  Local    2102.15181  2200.22346  2172.32736   556.07073  1254.29509   564.16093
  n-local -2673.50213 -2673.50213 -2673.50213     0.00000     0.00000     0.00000
  augment  1410.19628  1410.19628  1410.19628     0.00000     0.00000     0.00000
  Kinetic 10489.67295 10499.49472 10501.79891   -13.20870    -6.17757    -4.45258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.07464   -31.35163   -30.06870    -5.16636    -2.72285    -6.72787
  in kB     -25.62592   -22.27088   -21.35955    -3.66997    -1.93420    -4.77920
  external pressure =      -23.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.41 kB
  Total+kin.    -9.063      -3.668      -0.488      -6.010      -0.403      -2.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.63547574 eV

  energy  without entropy=    -1436.65360284  energy(sigma->0) =    -1436.64151811
 
 d Force = 0.1259439E-01[-0.127E+00, 0.152E+00]  d Energy = 0.1214369E-01 0.451E-03
 d Force = 0.2474458E+01[-0.119E-01, 0.496E+01]  d Ewald  = 0.2476562E+01-0.210E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1174


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.635476  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.236788 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5412: real time    0.6329
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4623.33       4582.55

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4430: real time   15.7436


--------------------------------------- Iteration   2280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0695
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7513: real time    3.7516
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8836: real time    3.9122

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2563774E-01  (-0.5034032E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.6074393 magnetization 

  free energy =  -0.143660979478E+04  energy without entropy=  -0.143661855172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0700
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6633: real time    3.6636
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8025: real time    3.8287

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9370430E-02  (-0.1002151E-01)
 number of electron     896.0000077 magnetization 
 augmentation part      199.6035202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  2.1784  2.1784  2.1706  1.9274  1.2731  1.2731  1.1354  1.1354  0.9965  0.9965
  0.8672  0.8672  0.6916  0.6916  0.6073  0.6073  0.5457  0.5410  0.5410  0.4923
  0.4923  0.4259  0.4259  0.2185  0.2547  0.2547  0.3686  0.3686  0.3149  0.3149
  0.3081  0.3374  0.3374  0.4603  0.4024  0.4024

  free energy =  -0.143661916521E+04  energy without entropy=  -0.143662831178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0789
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3562: real time    3.3566
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4880: real time    3.5307

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4147228E-03  (-0.5420451E-03)
 number of electron     896.0000077 magnetization 
 augmentation part      199.6046482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.1829  2.1829  2.1806  1.9605  1.2884  1.2884  1.1707  1.1707  1.0107  1.0107
  0.8598  0.8598  0.6743  0.6743  0.6891  0.6891  0.5432  0.5432  0.5478  0.5478
  0.5440  0.2001  0.4057  0.4057  0.2629  0.2629  0.4329  0.4329  0.3604  0.3604
  0.3946  0.3946  0.3899  0.2818  0.3215  0.3215  0.3152

  free energy =  -0.143661957993E+04  energy without entropy=  -0.143662875543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2280(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3427: real time    2.3429
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4057: real time    2.4396

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3841710E-04  (-0.5862779E-04)
 number of electron     896.0000077 magnetization 
 augmentation part      199.6046482 magnetization 

  free energy =  -0.143661961835E+04  energy without entropy=  -0.143662869452E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.35476-17144.77925-17089.15416  -276.34952  -696.08940  -340.33575
  Hartree  2635.73749  2656.84336  2629.55161  -266.91442  -545.23733  -235.82244
  E(xc)   -3989.51936 -3987.95521 -3989.75279     1.08256    -1.31709    -1.82168
  Local    2136.88697  2183.92155  2156.56111   549.58636  1246.24908   574.83008
  n-local -2673.36624 -2673.36624 -2673.36624     0.00000     0.00000     0.00000
  augment  1410.17215  1410.17215  1410.17215     0.00000     0.00000     0.00000
  Kinetic 10490.22062 10498.55290 10501.44765   -13.04264    -6.03846    -3.52019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.85461   -32.24222   -30.17215    -5.63766    -2.43320    -6.66997
  in kB     -25.46962   -22.90352   -21.43303    -4.00476    -1.72844    -4.73807
  external pressure =      -23.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.60 kB
  Total+kin.    -8.935      -4.154      -0.700      -6.222      -0.230      -2.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.61961835 eV

  energy  without entropy=    -1436.62869452  energy(sigma->0) =    -1436.62264374
 
 d Force =-0.1534219E-01[-0.154E+00, 0.123E+00]  d Energy =-0.1585739E-01 0.515E-03
 d Force = 0.1899012E+01[-0.602E+00, 0.440E+01]  d Ewald  = 0.1900965E+01-0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.619618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.220931 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5472: real time    0.6311
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4623.75       4587.19

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5729: real time   15.8757


--------------------------------------- Iteration   2281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0836
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7247: real time    3.7249
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0604
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8549: real time    3.9002

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5316625E-01  (-0.6668360E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6039705 magnetization 

  free energy =  -0.143656641368E+04  energy without entropy=  -0.143656505660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0724
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6524: real time    3.6527
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8199

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1066830E-01  (-0.1129743E-01)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6009769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.2085  2.2085  2.1873  1.7569  1.3819  1.3819  1.1844  1.1844  1.0022  1.0022
  0.9323  0.9323  0.8430  0.8430  0.7112  0.7112  0.5851  0.5851  0.5680  0.5680
  0.4995  0.4995  0.4141  0.4141  0.2360  0.2360  0.4867  0.4867  0.2347  0.4502
  0.3789  0.3789  0.3240  0.3240  0.3071  0.3071  0.3920  0.3920  0.3397

  free energy =  -0.143657708198E+04  energy without entropy=  -0.143657567574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4878: real time    3.4882
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0576: real time    0.0662
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6259: real time    3.6626

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5109994E-03  (-0.6125581E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6016566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.1480  2.1480  2.1162  1.8110  1.3968  1.3968  1.0983  1.0983  0.9768  0.8763
  0.8763  0.7898  0.7898  0.7770  0.6421  0.6421  0.6066  0.4686  0.4686  0.4052
  0.4052  0.4773  0.4773  0.2463  0.2463  0.4800  0.3645  0.3645  0.3983  0.2823
  0.2957  0.2957  0.3404  0.3404  0.3517

  free energy =  -0.143657759298E+04  energy without entropy=  -0.143657636734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2281(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0716
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3558: real time    2.3560
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4290: real time    2.4546

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4973535E-04  (-0.7226055E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6016566 magnetization 

  free energy =  -0.143657764271E+04  energy without entropy=  -0.143657634897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.27553-17135.14325-17079.17212  -273.46811  -690.46958  -347.08880
  Hartree  2620.45786  2664.96141  2635.84235  -262.50800  -541.32196  -237.96838
  E(xc)   -3989.48296 -3988.02329 -3989.50109     1.06964    -1.36343    -1.83109
  Local    2172.70272  2166.25214  2140.35702   541.74362  1236.94328   582.84395
  n-local -2673.35176 -2673.35176 -2673.35176     0.00000     0.00000     0.00000
  augment  1410.16315  1410.16315  1410.16315     0.00000     0.00000     0.00000
  Kinetic 10490.87163 10497.86520 10501.14969   -12.80694    -5.89831    -2.59617
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.54637   -32.90787   -30.14423    -5.96980    -2.11001    -6.64049
  in kB     -25.25066   -23.37638   -21.41320    -4.24070    -1.49886    -4.71713
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -4.68 kB
  Total+kin.    -8.749      -4.457      -0.836      -6.336      -0.040      -2.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.57764271 eV

  energy  without entropy=    -1436.57634897  energy(sigma->0) =    -1436.57721147
 
 d Force =-0.4143460E-01[-0.179E+00, 0.965E-01]  d Energy =-0.4197564E-01 0.541E-03
 d Force = 0.1301226E+01[-0.121E+01, 0.381E+01]  d Ewald  = 0.1302984E+01-0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.577643  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.178955 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5286: real time    0.6261
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4620.66       4585.64

    ORTHCH:  cpu time    0.2548: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6350: real time   15.9763


--------------------------------------- Iteration   2282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7368: real time    3.7370
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8658: real time    3.8929

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7808524E-01  (-0.8225859E-02)
 number of electron     896.0000133 magnetization 
 augmentation part      199.6023988 magnetization 

  free energy =  -0.143649950774E+04  energy without entropy=  -0.143648711212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0733
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6164: real time    3.6168
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7558: real time    3.7835

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1236959E-01  (-0.1306317E-01)
 number of electron     896.0000133 magnetization 
 augmentation part      199.6030470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1499  2.1499  2.1366  1.8554  1.4171  1.4171  1.1432  1.1432  0.9550  0.9550
  0.9433  0.7674  0.7674  0.7499  0.7499  0.7508  0.6123  0.5377  0.5377  0.4113
  0.4113  0.4637  0.4637  0.2395  0.2395  0.4663  0.4663  0.3914  0.3914  0.3997
  0.3997  0.2717  0.2974  0.2974  0.3375  0.3375  0.3665

  free energy =  -0.143651187733E+04  energy without entropy=  -0.143649965208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0724
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4432: real time    3.4435
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5744: real time    3.6120

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5836089E-03  (-0.7235425E-03)
 number of electron     896.0000133 magnetization 
 augmentation part      199.6016410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  2.1308  2.1308  2.1278  1.9458  1.3259  1.3259  1.1118  1.1118  1.0497  1.0497
  1.0321  0.7924  0.7924  0.7301  0.7301  0.7680  0.6073  0.6073  0.5916  0.4203
  0.4203  0.4550  0.4550  0.2296  0.2296  0.3336  0.3336  0.4602  0.4427  0.4427
  0.2942  0.3042  0.3604  0.3604  0.4053  0.4053  0.3363  0.3673

  free energy =  -0.143651246094E+04  energy without entropy=  -0.143650020352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2282(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0720
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2998: real time    2.3000
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3626: real time    2.3991

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5986870E-04  (-0.8001750E-04)
 number of electron     896.0000133 magnetization 
 augmentation part      199.6016410 magnetization 

  free energy =  -0.143651252081E+04  energy without entropy=  -0.143650034693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.62186-17124.63876-17069.04521  -269.57073  -683.95855  -352.15551
  Hartree  2604.58721  2673.93417  2642.48282  -257.35585  -536.69877  -239.25998
  E(xc)   -3989.46828 -3988.11040 -3989.25947     1.05056    -1.41103    -1.85679
  Local    2209.68686  2146.97052  2123.84046   532.20987  1226.08984   588.38560
  n-local -2673.47274 -2673.47274 -2673.47274     0.00000     0.00000     0.00000
  augment  1410.16525  1410.16525  1410.16525     0.00000     0.00000     0.00000
  Kinetic 10491.64552 10497.45578 10500.92464   -12.54261    -5.78794    -1.70563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.10952   -33.32766   -29.99572    -6.20876    -1.76645    -6.59232
  in kB     -24.94033   -23.67458   -21.30771    -4.41044    -1.25481    -4.68291
  external pressure =      -23.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -4.65 kB
  Total+kin.    -8.475      -4.565      -0.902      -6.389       0.158      -2.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.51252081 eV

  energy  without entropy=    -1436.50034693  energy(sigma->0) =    -1436.50846285
 
 d Force =-0.6490204E-01[-0.202E+00, 0.718E-01]  d Energy =-0.6512191E-01 0.220E-03
 d Force = 0.7131112E+00[-0.179E+01, 0.322E+01]  d Ewald  = 0.7146852E+00-0.157E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.512521  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.113833 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5377: real time    0.6050
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4625.72       4588.73

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5157: real time   15.7982


--------------------------------------- Iteration   2283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6808: real time    3.6811
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8114: real time    3.8411

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.9704067E-01  (-0.7415608E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6052243 magnetization 

  free energy =  -0.143641542026E+04  energy without entropy=  -0.143639239407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0841
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6522: real time    3.6525
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8308

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1197036E-01  (-0.1265230E-01)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6028165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.1356  2.1356  1.8606  1.3893  1.3893  1.3398  1.3398  1.1390  1.1390  1.0331
  0.8871  0.8871  0.5885  0.5885  0.6558  0.6558  0.6906  0.2025  0.2025  0.4687
  0.4687  0.5227  0.5227  0.4074  0.4074  0.4881  0.2716  0.4608  0.4348  0.3907
  0.3907  0.3198  0.3198  0.3595  0.3595

  free energy =  -0.143642739062E+04  energy without entropy=  -0.143640451986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5828: real time    3.5831
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7118: real time    3.7465

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.5521772E-03  (-0.7286624E-03)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6022314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1369  2.1369  1.8570  1.3647  1.3647  1.3840  1.3840  1.1452  1.1452  1.0948
  0.9385  0.9385  0.6397  0.6397  0.6850  0.6850  0.6099  0.6099  0.2054  0.2054
  0.4686  0.4686  0.3963  0.3963  0.4877  0.4877  0.2714  0.2995  0.4405  0.4304
  0.4304  0.3846  0.3846  0.3436  0.3436  0.3719

  free energy =  -0.143642794280E+04  energy without entropy=  -0.143640494762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2283(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0632
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.4389: real time    2.4391
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5031: real time    2.5309

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2693766E-04  (-0.9028960E-04)
 number of electron     896.0000075 magnetization 
 augmentation part      199.6022314 magnetization 

  free energy =  -0.143642796974E+04  energy without entropy=  -0.143640502315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.26873-17113.24975-17058.95493  -264.64377  -676.52400  -355.50483
  Hartree  2588.97246  2683.30824  2648.98742  -251.36096  -531.86114  -239.61919
  E(xc)   -3989.49539 -3988.22621 -3989.04158     1.02540    -1.46263    -1.89584
  Local    2246.79042  2126.50548  2107.69948   520.88465  1214.15313   591.34680
  n-local -2673.68423 -2673.68423 -2673.68423     0.00000     0.00000     0.00000
  augment  1410.12638  1410.12638  1410.12638     0.00000     0.00000     0.00000
  Kinetic 10492.52125 10497.24590 10500.70550   -12.26777    -5.69187    -0.87546
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.66933   -33.60568   -29.79345    -6.36245    -1.38651    -6.54854
  in kB     -24.62764   -23.87207   -21.16402    -4.51962    -0.98492    -4.65181
  external pressure =      -23.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -4.57 kB
  Total+kin.    -8.199      -4.555      -0.945      -6.387       0.375      -1.961


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.42796974 eV

  energy  without entropy=    -1436.40502315  energy(sigma->0) =    -1436.42032087
 
 d Force =-0.8443616E-01[-0.220E+00, 0.510E-01]  d Energy =-0.8455107E-01 0.115E-03
 d Force = 0.1665108E+00[-0.233E+01, 0.267E+01]  d Ewald  = 0.1678492E+00-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.427970  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.029282 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5244: real time    0.5935
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4620.23       4589.72

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.7674: real time   16.0379


--------------------------------------- Iteration   2284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1130
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8137: real time    3.8140
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9413: real time    4.0170

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1125810E+00  (-0.8373956E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.6059562 magnetization 

  free energy =  -0.143631536182E+04  energy without entropy=  -0.143628244195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0817
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6412: real time    3.6415
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7848: real time    3.8183

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1239401E-01  (-0.1307074E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.5999615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.1466  2.1466  1.8639  1.4723  1.4723  1.4244  1.4244  1.2542  1.0547  1.0547
  1.0590  1.0590  0.7273  0.7273  0.7399  0.7399  0.5914  0.5914  0.1953  0.1953
  0.4734  0.4734  0.5302  0.5302  0.4080  0.4080  0.4843  0.4843  0.2737  0.2869
  0.3874  0.3874  0.4235  0.4235  0.3229  0.3446  0.3446  0.3627

  free energy =  -0.143632775583E+04  energy without entropy=  -0.143629476792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.1033
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5743: real time    3.5754
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0605
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7102: real time    3.7764

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.5420608E-03  (-0.7634904E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.6023288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1332  2.1332  1.8413  1.6613  1.6613  1.4048  1.4048  1.2826  1.0687  1.0687
  1.0550  1.0550  0.7673  0.7673  0.7516  0.7516  0.5720  0.5720  0.5478  0.5478
  0.5111  0.5111  0.4458  0.4458  0.1783  0.3068  0.3068  0.2394  0.2591  0.4998
  0.3891  0.3891  0.4628  0.3151  0.3919  0.3919  0.3561  0.3561  0.3728

  free energy =  -0.143632829789E+04  energy without entropy=  -0.143629557181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2284(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0671
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3853: real time    2.3855
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4552: real time    2.4806

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3593627E-04  (-0.9337897E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.6023288 magnetization 

  free energy =  -0.143632833383E+04  energy without entropy=  -0.143629549197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.09920-17100.98288-17049.08109  -258.67564  -668.14441  -357.12753
  Hartree  2573.02284  2693.27922  2655.37908  -244.71425  -526.43614  -239.14264
  E(xc)   -3989.56671 -3988.38257 -3988.85477     1.00308    -1.51702    -1.94682
  Local    2284.40559  2104.55481  2091.93061   507.95758  1200.71329   591.82539
  n-local -2673.99134 -2673.99134 -2673.99134     0.00000     0.00000     0.00000
  augment  1410.02791  1410.02791  1410.02791     0.00000     0.00000     0.00000
  Kinetic 10493.48871 10497.21601 10500.48098   -12.00495    -5.61963    -0.16913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.34367   -33.91032   -29.74009    -6.43417    -1.00390    -6.56074
  in kB     -24.39631   -24.08847   -21.12612    -4.57056    -0.71313    -4.66048
  external pressure =      -23.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.55 kB
  Total+kin.    -8.003      -4.547      -1.107      -6.335       0.588      -1.926


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32833383 eV

  energy  without entropy=    -1436.29549197  energy(sigma->0) =    -1436.31738654
 
 d Force =-0.9972554E-01[-0.234E+00, 0.347E-01]  d Energy =-0.9963591E-01-0.896E-04
 d Force =-0.3111482E+00[-0.280E+01, 0.217E+01]  d Ewald  =-0.3100427E+00-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.328334  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.929646 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5283: real time    0.6266
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4621.92       4589.58

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.8230: real time   16.2215


--------------------------------------- Iteration   2285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0674
    SETDIJ:  cpu time    0.0263: real time    0.0280
     EDDAV:  cpu time    3.8167: real time    3.8171
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9450: real time    3.9767

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1233920E+00  (-0.9891799E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6039051 magnetization 

  free energy =  -0.143620490591E+04  energy without entropy=  -0.143616396389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0777
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6019: real time    3.6022
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0620
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7308: real time    3.7769

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1249917E-01  (-0.1327894E-01)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6012712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.1640  2.1640  1.9405  1.7618  1.6119  1.6119  1.1640  1.1640  1.0473  1.0473
  0.8106  0.8106  0.6685  0.6685  0.5774  0.5774  0.5069  0.5069  0.5941  0.5941
  0.2396  0.2479  0.2479  0.3774  0.3774  0.4644  0.4644  0.4343  0.4343  0.4016
  0.4016  0.2923  0.3040  0.3667  0.3922  0.3922

  free energy =  -0.143621740508E+04  energy without entropy=  -0.143617621482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5288: real time    3.5291
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6686: real time    3.6908

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.6251293E-03  (-0.8126456E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6036800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1560  2.1560  1.9473  1.7868  1.6650  1.6650  1.1919  1.1919  1.0716  1.0716
  0.8027  0.8027  0.6697  0.6697  0.6401  0.5045  0.5045  0.5544  0.5544  0.5796
  0.5796  0.2086  0.2263  0.4714  0.4714  0.4345  0.4345  0.4015  0.4015  0.3427
  0.3427  0.2865  0.2979  0.3330  0.3629  0.3916  0.3916

  free energy =  -0.143621803020E+04  energy without entropy=  -0.143617720275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2285(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0796
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.5227: real time    2.5229
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    2.6694: real time    2.6970

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3722908E-04  (-0.1046917E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6034426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1604  2.1604  1.9949  1.8292  1.5644  1.5644  1.2128  1.2128  1.1232  1.1232
  0.8039  0.8039  0.6886  0.6886  0.7335  0.7335  0.6034  0.6034  0.6036  0.4972
  0.4972  0.2026  0.2231  0.4928  0.4928  0.3992  0.3992  0.2961  0.2961  0.2992
  0.4239  0.4239  0.3246  0.3640  0.3640  0.3799  0.4072  0.4072

  free energy =  -0.143621806743E+04  energy without entropy=  -0.143617700297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2285(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0662
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.0214: real time    2.0216
       DOS:  cpu time    0.0019: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    2.0866: real time    2.1203

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1418839E-04  (-0.2151394E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6034426 magnetization 

  free energy =  -0.143621808162E+04  energy without entropy=  -0.143617703079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5727: real time    0.5729
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.00542-17087.86731-17039.59289  -251.65852  -658.81091  -357.03560
  Hartree  2557.18678  2703.76641  2661.43898  -237.42624  -520.33319  -237.65074
  E(xc)   -3989.66332 -3988.55856 -3988.68754     0.98413    -1.56972    -2.00338
  Local    2321.98686  2081.31195  2076.96020   493.44227  1185.68448   589.67420
  n-local -2674.35839 -2674.35839 -2674.35839     0.00000     0.00000     0.00000
  augment  1409.92679  1409.92679  1409.92679     0.00000     0.00000     0.00000
  Kinetic 10494.57320 10497.31894 10500.27273   -11.78342    -5.57814     0.39389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.98497   -34.09164   -29.67160    -6.44179    -0.60748    -6.62163
  in kB     -24.14150   -24.21728   -21.07746    -4.57598    -0.43153    -4.70373
  external pressure =      -23.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.50 kB
  Total+kin.    -7.781      -4.439      -1.271      -6.246       0.803      -1.929


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.21808162 eV

  energy  without entropy=    -1436.17703079  energy(sigma->0) =    -1436.20439801
 
 d Force =-0.1103255E+00[-0.243E+00, 0.228E-01]  d Energy =-0.1102522E+00-0.733E-04
 d Force =-0.6980205E+00[-0.316E+01, 0.177E+01]  d Ewald  =-0.6971597E+00-0.861E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.218082  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.819394 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5242: real time    0.5960
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4621.78       4589.16

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   18.0667: real time   18.3904


--------------------------------------- Iteration   2286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0661
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.7338: real time    3.7341
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8615: real time    3.8908

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1272573E+00  (-0.7030932E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6081116 magnetization 

  free energy =  -0.143609081015E+04  energy without entropy=  -0.143604331807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6562: real time    3.6565
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8207

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1047925E-01  (-0.1120181E-01)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6068120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.0890  2.0979  2.0979  1.5909  1.5909  1.2997  1.2997  1.2386  0.9628  0.9628
  0.8273  0.8273  0.6556  0.6556  0.5307  0.5307  0.5682  0.5682  0.5661  0.5661
  0.2401  0.4196  0.4196  0.3902  0.3902  0.2832  0.2964  0.2964  0.4672  0.3391
  0.3391  0.3947  0.3947  0.4078  0.4078

  free energy =  -0.143610128940E+04  energy without entropy=  -0.143605389108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0634
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4386: real time    3.4389
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5767: real time    3.5962

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4940975E-03  (-0.6160045E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6069306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.0827  2.0827  1.8867  1.8867  1.6376  1.2891  1.2891  1.1902  0.9525  0.9525
  0.8416  0.8416  0.6878  0.6878  0.6583  0.5382  0.5382  0.5633  0.5633  0.2142
  0.5279  0.4198  0.4198  0.4249  0.4249  0.4529  0.4529  0.2869  0.2869  0.3779
  0.3779  0.2989  0.3390  0.3390  0.4005  0.4005

  free energy =  -0.143610178349E+04  energy without entropy=  -0.143605443370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2286(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3145: real time    2.3148
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3883: real time    2.4066

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3859543E-04  (-0.7069337E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6069306 magnetization 

  free energy =  -0.143610182209E+04  energy without entropy=  -0.143605453948E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.88337-17073.95813-17030.64813  -243.58692  -648.52834  -355.26267
  Hartree  2541.23149  2714.97459  2667.56221  -229.46843  -513.80902  -235.47380
  E(xc)   -3989.77697 -3988.74428 -3988.53683     0.96725    -1.62190    -2.06245
  Local    2359.81141  2056.69063  2062.61622   477.24485  1169.35154   585.33623
  n-local -2674.81041 -2674.81041 -2674.81041     0.00000     0.00000     0.00000
  augment  1409.83105  1409.83105  1409.83105     0.00000     0.00000     0.00000
  Kinetic 10495.74417 10497.52472 10500.12730   -11.55971    -5.58096     0.76375
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.48410   -34.12331   -29.49007    -6.40296    -0.18867    -6.69894
  in kB     -23.78571   -24.23977   -20.94851    -4.54840    -0.13403    -4.75865
  external pressure =      -22.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.34 kB
  Total+kin.    -7.454      -4.213      -1.368      -6.134       1.030      -1.947


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.10182209 eV

  energy  without entropy=    -1436.05453948  energy(sigma->0) =    -1436.08606122
 
 d Force =-0.1160061E+00[-0.248E+00, 0.162E-01]  d Energy =-0.1162595E+00 0.253E-03
 d Force =-0.9765027E+00[-0.342E+01, 0.146E+01]  d Ewald  =-0.9758719E+00-0.631E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.101822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.703135 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5328: real time    0.6039
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4622.62       4587.33

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.5723: real time   15.8103


--------------------------------------- Iteration   2287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7969: real time    3.7973
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9239: real time    3.9479

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1253051E+00  (-0.4813727E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6125659 magnetization 

  free energy =  -0.143597647843E+04  energy without entropy=  -0.143592507303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6797: real time    3.6800
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8426

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7594589E-02  (-0.8254768E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6104009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  2.0871  2.0871  1.8899  1.8899  1.6608  1.2845  1.2845  1.1580  1.1580  0.8746
  0.8746  0.8907  0.8907  0.6609  0.6609  0.5726  0.5726  0.1966  0.5714  0.5714
  0.5159  0.5159  0.4388  0.4388  0.4144  0.4144  0.2581  0.2893  0.4365  0.4365
  0.3901  0.3901  0.3470  0.3470  0.3807  0.3807  0.3525  0.3432

  free energy =  -0.143598407302E+04  energy without entropy=  -0.143593255091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0712: real time    0.6683
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.2889: real time    3.2892
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4541: real time    4.0527

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2832339E-03  (-0.4088993E-03)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6110915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.1024  2.1024  1.8626  1.8626  1.6578  1.3412  1.3412  1.1131  1.1131  1.1015
  0.8930  0.8930  0.7513  0.7513  0.7607  0.5846  0.5846  0.2076  0.2076  0.4357
  0.4357  0.5690  0.5690  0.5177  0.5177  0.4476  0.4476  0.2885  0.4482  0.4482
  0.3953  0.3953  0.3424  0.3424  0.3693  0.3693  0.3455  0.3455  0.4055

  free energy =  -0.143598435626E+04  energy without entropy=  -0.143593281640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2287(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0844
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2035: real time    2.2037
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2851: real time    2.3149

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1544256E-04  (-0.4598900E-04)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6110915 magnetization 

  free energy =  -0.143598437170E+04  energy without entropy=  -0.143593269882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.63621-17059.33672-17022.37910  -234.46190  -637.31650  -351.86610
  Hartree  2525.54671  2726.59889  2673.28645  -220.78603  -506.90630  -232.68282
  E(xc)   -3989.90711 -3988.93782 -3988.40058     0.95527    -1.66941    -2.12264
  Local    2397.32624  2031.06474  2049.45080   459.33432  1151.75821   578.95562
  n-local -2675.33810 -2675.33810 -2675.33810     0.00000     0.00000     0.00000
  augment  1409.75461  1409.75461  1409.75461     0.00000     0.00000     0.00000
  Kinetic 10496.95894 10497.78303 10500.03697   -11.32740    -5.61889     0.93755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.92640   -34.04284   -29.22043    -6.28574     0.24712    -6.77838
  in kB     -23.38954   -24.18261   -20.75697    -4.46513     0.17554    -4.81508
  external pressure =      -22.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.13 kB
  Total+kin.    -7.082      -3.897      -1.413      -5.976       1.265      -1.975


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.98437170 eV

  energy  without entropy=    -1435.93269882  energy(sigma->0) =    -1435.96714740
 
 d Force =-0.1168682E+00[-0.248E+00, 0.143E-01]  d Energy =-0.1174504E+00 0.582E-03
 d Force =-0.1137913E+01[-0.355E+01, 0.128E+01]  d Ewald  =-0.1137500E+01-0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.984372  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.585684 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5231: real time    0.6130
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4623.47       4587.47

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4170: real time   16.2632


--------------------------------------- Iteration   2288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0695
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7286: real time    3.7289
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8564: real time    3.8886

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1211075E+00  (-0.4094113E-02)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6194734 magnetization 

  free energy =  -0.143586324872E+04  energy without entropy=  -0.143580903910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0683
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6666: real time    3.6670
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8064: real time    3.8299

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6967364E-02  (-0.7612310E-02)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6161210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.1414  2.1414  1.8657  1.8657  1.4836  1.4836  1.3053  1.3053  0.8830  0.8830
  0.6669  0.6669  0.7160  0.7160  0.5446  0.5446  0.6364  0.6364  0.4423  0.4423
  0.5524  0.5057  0.5057  0.2328  0.2328  0.3873  0.3873  0.4641  0.3948  0.3948
  0.3573  0.3573  0.3134  0.3238  0.3238  0.3622

  free energy =  -0.143587021608E+04  energy without entropy=  -0.143581603828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3580: real time    3.3583
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4879: real time    3.5142

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2972797E-03  (-0.4348788E-03)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6175584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.1722  2.1722  1.9488  1.7328  1.5089  1.5089  1.3117  1.3117  0.8964  0.8964
  0.6790  0.6790  0.7270  0.7270  0.7110  0.7110  0.5428  0.5428  0.5308  0.5308
  0.4984  0.4984  0.3454  0.3454  0.2519  0.2519  0.4673  0.3689  0.3689  0.4298
  0.4298  0.3929  0.3929  0.3146  0.3386  0.3386  0.3624

  free energy =  -0.143587051336E+04  energy without entropy=  -0.143581633451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2288(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0644
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.1727: real time    2.1729
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2460: real time    2.2659

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3773157E-04  (-0.5525527E-04)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6175584 magnetization 

  free energy =  -0.143587055109E+04  energy without entropy=  -0.143581650442E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0370
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.16789-17044.11232-17014.89353  -224.28866  -625.20786  -346.92961
  Hartree  2509.88569  2738.13170  2678.65486  -211.41721  -499.23391  -229.36468
  E(xc)   -3990.05403 -3989.13946 -3988.28713     0.94705    -1.71291    -2.18010
  Local    2434.65352  2004.98643  2037.44678   439.69739  1132.51663   570.72725
  n-local -2675.91427 -2675.91427 -2675.91427     0.00000     0.00000     0.00000
  augment  1409.68230  1409.68230  1409.68230     0.00000     0.00000     0.00000
  Kinetic 10498.18982 10498.05638 10500.03316   -11.05796    -5.68340     0.89758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.35634   -33.94072   -28.90931    -6.11939     0.67855    -6.84956
  in kB     -22.98459   -24.11007   -20.53596    -4.34696     0.48201    -4.86564
  external pressure =      -22.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.90 kB
  Total+kin.    -6.696      -3.556      -1.439      -5.794       1.495      -2.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.87055109 eV

  energy  without entropy=    -1435.81650442  energy(sigma->0) =    -1435.85253553
 
 d Force =-0.1133972E+00[-0.244E+00, 0.175E-01]  d Energy =-0.1138206E+00 0.423E-03
 d Force =-0.1178495E+01[-0.356E+01, 0.121E+01]  d Ewald  =-0.1178270E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.870551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.471864 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5273: real time    0.5980
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4624.59       4586.62

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.3397: real time   15.6000


--------------------------------------- Iteration   2289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0637
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6954: real time    3.6957
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8216: real time    3.8491

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1129384E+00  (-0.3773336E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6250015 magnetization 

  free energy =  -0.143575757493E+04  energy without entropy=  -0.143570150871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0689
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6857: real time    3.6861
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8217: real time    3.8498

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6281445E-02  (-0.6937756E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6223379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1837  2.1837  1.8863  1.8247  1.5419  1.5419  1.3194  1.3194  0.9623  0.9623
  0.7819  0.7819  0.7676  0.7676  0.6912  0.6912  0.5470  0.5470  0.5792  0.5792
  0.5415  0.5415  0.2409  0.2409  0.4164  0.4164  0.5053  0.5053  0.2705  0.3709
  0.3709  0.3910  0.3910  0.3922  0.3922  0.3277  0.3277  0.3436  0.3720

  free energy =  -0.143576385638E+04  energy without entropy=  -0.143570796131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3708: real time    3.3711
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5009: real time    3.5336

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2357429E-03  (-0.3985555E-03)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6236380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.2629  2.1099  1.8130  1.8130  1.6525  1.2767  1.2767  1.1677  0.8293  0.8293
  0.8091  0.8091  0.5769  0.5769  0.6726  0.6726  0.4908  0.4908  0.2700  0.2700
  0.4911  0.4911  0.3855  0.3855  0.4986  0.4986  0.2719  0.3990  0.3990  0.4233
  0.3053  0.3634  0.3634  0.3398  0.3398

  free energy =  -0.143576409212E+04  energy without entropy=  -0.143570814932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2289(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0720
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1749: real time    2.1751
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2478: real time    2.2736

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2578570E-04  (-0.4460935E-04)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6236380 magnetization 

  free energy =  -0.143576411791E+04  energy without entropy=  -0.143570821208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.38565-17028.42052-17008.26658  -213.08146  -612.24383  -340.56291
  Hartree  2494.48327  2749.89245  2683.41308  -201.46505  -491.31293  -225.41844
  E(xc)   -3990.20969 -3989.33842 -3988.18832     0.94161    -1.75460    -2.23364
  Local    2471.40136  1978.22319  2026.83773   418.47507  1112.17117   560.64620
  n-local -2676.54806 -2676.54806 -2676.54806     0.00000     0.00000     0.00000
  augment  1409.62233  1409.62233  1409.62233     0.00000     0.00000     0.00000
  Kinetic 10499.45688 10498.35708 10500.14461   -10.73440    -5.75568     0.67802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.81104   -33.84343   -28.61670    -5.86423     1.10413    -6.89077
  in kB     -22.59723   -24.04096   -20.32811    -4.16571     0.78433    -4.89492
  external pressure =      -22.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.67 kB
  Total+kin.    -6.322      -3.214      -1.486      -5.556       1.722      -2.039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76411791 eV

  energy  without entropy=    -1435.70821208  energy(sigma->0) =    -1435.74548263
 
 d Force =-0.1063025E+00[-0.237E+00, 0.242E-01]  d Energy =-0.1064332E+00 0.131E-03
 d Force =-0.1101322E+01[-0.346E+01, 0.126E+01]  d Ewald  =-0.1101235E+01-0.870E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.764118  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.365430 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5405: real time    0.6324
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4623.19       4587.61

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.3620: real time   15.6514


--------------------------------------- Iteration   2290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0696
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7313: real time    3.7317
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8621: real time    3.8920

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1037951E+00  (-0.4860412E-02)
 number of electron     896.0000361 magnetization 
 augmentation part      199.6334484 magnetization 

  free energy =  -0.143566029698E+04  energy without entropy=  -0.143560292487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0821
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6563: real time    3.6566
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0601
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8344

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7897584E-02  (-0.8528676E-02)
 number of electron     896.0000361 magnetization 
 augmentation part      199.6303285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.2579  2.0610  1.8756  1.8756  1.4481  1.3727  1.3727  1.1829  0.9178  0.9178
  0.8372  0.8372  0.7792  0.7792  0.5635  0.5635  0.6380  0.6380  0.5585  0.5000
  0.5000  0.2597  0.2597  0.4154  0.4154  0.4868  0.4424  0.4424  0.2722  0.3913
  0.3913  0.3074  0.3614  0.3614  0.3451  0.3417  0.3417

  free energy =  -0.143566819457E+04  energy without entropy=  -0.143561100652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0864
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4542: real time    3.4545
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5858: real time    3.6366

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3584853E-03  (-0.4846205E-03)
 number of electron     896.0000361 magnetization 
 augmentation part      199.6307468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.2611  2.0772  1.8866  1.8866  1.6321  1.4413  1.4413  1.1765  0.9468  0.9468
  0.7874  0.7874  0.8138  0.8138  0.8072  0.5651  0.5651  0.5927  0.5927  0.5381
  0.4719  0.4719  0.4066  0.4066  0.2587  0.2587  0.2708  0.4626  0.4283  0.4283
  0.3987  0.3987  0.3008  0.3445  0.3445  0.3505  0.3601  0.3601

  free energy =  -0.143566855305E+04  energy without entropy=  -0.143561119193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2290(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0700
    SETDIJ:  cpu time    0.0245: real time    0.0245
     EDDAV:  cpu time    2.2210: real time    2.2212
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2840: real time    2.3179

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3491726E-04  (-0.6272568E-04)
 number of electron     896.0000361 magnetization 
 augmentation part      199.6307468 magnetization 

  free energy =  -0.143566858797E+04  energy without entropy=  -0.143561129802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.19408-17012.41973-17002.54082  -200.86644  -598.47281  -332.90058
  Hartree  2479.06096  2761.96226  2688.00033  -190.94386  -482.61095  -221.16268
  E(xc)   -3990.37581 -3989.53657 -3988.11169     0.93872    -1.79493    -2.28303
  Local    2507.89752  1950.92517  2017.31176   395.67129  1090.16897   549.19300
  n-local -2677.21653 -2677.21653 -2677.21653     0.00000     0.00000     0.00000
  augment  1409.55610  1409.55610  1409.55610     0.00000     0.00000     0.00000
  Kinetic 10500.67378 10498.63145 10500.33174   -10.34008    -5.80071     0.30060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.22955   -33.72933   -28.30060    -5.54037     1.48958    -6.85269
  in kB     -22.18417   -23.95990   -20.10356    -3.93565     1.05813    -4.86786
  external pressure =      -22.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.43 kB
  Total+kin.    -5.919      -2.855      -1.524      -5.277       1.924      -2.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.66858797 eV

  energy  without entropy=    -1435.61129802  energy(sigma->0) =    -1435.64949132
 
 d Force =-0.9552765E-01[-0.225E+00, 0.344E-01]  d Energy =-0.9552994E-01 0.228E-05
 d Force =-0.9176430E+00[-0.325E+01, 0.141E+01]  d Ewald  =-0.9176719E+00 0.289E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.668588  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.269901 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5440: real time    0.6238
    FEWALD:  cpu time    0.0079: real time    0.0085

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4621.78       4585.64

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4899: real time   15.8310


--------------------------------------- Iteration   2291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0749
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7122: real time    3.7126
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8433: real time    3.8782

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9048043E-01  (-0.5221225E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6396410 magnetization 

  free energy =  -0.143557807262E+04  energy without entropy=  -0.143551902274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0911
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6414: real time    3.6441
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7712: real time    3.8296

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8215993E-02  (-0.8836824E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6371429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1806  1.9609  1.9609  1.7371  1.7371  1.4079  1.4079  0.9743  0.9743  0.8815
  0.8815  0.6974  0.6974  0.7262  0.7262  0.7041  0.5510  0.5510  0.4487  0.4487
  0.4903  0.4903  0.3644  0.3644  0.2947  0.2947  0.2890  0.4280  0.4280  0.4229
  0.3185  0.3508  0.3508  0.3768  0.3768

  free energy =  -0.143558628861E+04  energy without entropy=  -0.143552746874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0716
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4522: real time    3.4526
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5826: real time    3.6186

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3597696E-03  (-0.5072262E-03)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6370353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.1812  1.9587  1.9587  1.7978  1.7978  1.3776  1.3776  0.9864  0.9864  0.9143
  0.9143  0.7281  0.7281  0.7667  0.7667  0.5421  0.5421  0.6832  0.4550  0.4550
  0.4840  0.4840  0.2983  0.2983  0.5000  0.2784  0.3335  0.3335  0.4334  0.4334
  0.3234  0.3899  0.3899  0.3856  0.3582  0.3582

  free energy =  -0.143558664838E+04  energy without entropy=  -0.143552762354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2291(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0697
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1710: real time    2.1713
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2352: real time    2.2692

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1808959E-04  (-0.5442636E-04)
 number of electron     896.0000401 magnetization 
 augmentation part      199.6370353 magnetization 

  free energy =  -0.143558666647E+04  energy without entropy=  -0.143552775183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0436
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.49827-16996.28417-16997.72500  -187.68549  -583.94337  -324.10332
  Hartree  2463.89784  2773.88620  2691.96713  -179.85315  -473.36664  -216.48817
  E(xc)   -3990.55087 -3989.73328 -3988.05609     0.93859    -1.83110    -2.33143
  Local    2543.58246  1923.55115  2009.17492   371.32114  1066.82227   536.39327
  n-local -2677.90020 -2677.90020 -2677.90020     0.00000     0.00000     0.00000
  augment  1409.48097  1409.48097  1409.48097     0.00000     0.00000     0.00000
  Kinetic 10501.84403 10498.90656 10500.58593    -9.87639    -5.80513    -0.18710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.77552   -33.72425   -28.10383    -5.15529     1.87603    -6.71674
  in kB     -21.86164   -23.95629   -19.96378    -3.66210     1.33265    -4.77129
  external pressure =      -21.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.27 kB
  Total+kin.    -5.601      -2.572      -1.649      -4.961       2.133      -1.985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.58666647 eV

  energy  without entropy=    -1435.52775183  energy(sigma->0) =    -1435.56702826
 
 d Force =-0.8178054E-01[-0.212E+00, 0.481E-01]  d Energy =-0.8192150E-01 0.141E-03
 d Force =-0.6472291E+00[-0.296E+01, 0.166E+01]  d Ewald  =-0.6472860E+00 0.569E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1674


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.586666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.187979 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5295: real time    0.6467
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4624.03       4582.69

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3892: real time   15.8152


--------------------------------------- Iteration   2292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7225: real time    3.7229
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8522: real time    3.8816

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7502453E-01  (-0.5449911E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.6448507 magnetization 

  free energy =  -0.143551162385E+04  energy without entropy=  -0.143545096869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0737
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6401: real time    3.6404
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7713: real time    3.8087

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8184979E-02  (-0.8842534E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6433713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.2142  2.0739  2.0739  1.7821  1.7821  1.4649  1.4649  1.0512  1.0512  0.9625
  0.9625  0.7983  0.7983  0.7015  0.7015  0.7816  0.5659  0.5659  0.6379  0.5705
  0.5705  0.2343  0.4535  0.4535  0.3888  0.3888  0.4856  0.4321  0.4321  0.2898
  0.2898  0.3723  0.3723  0.3296  0.3296  0.3615  0.3615  0.3937

  free energy =  -0.143551980883E+04  energy without entropy=  -0.143545899358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0709
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4161: real time    3.4164
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5463: real time    3.5818

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3261866E-03  (-0.5120103E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6429341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2101  2.0917  2.0917  1.7360  1.6346  1.6346  1.5020  1.0842  1.0842  0.9622
  0.9622  0.8315  0.8315  0.7058  0.7058  0.7995  0.5408  0.5408  0.6176  0.5829
  0.5829  0.4732  0.4732  0.3939  0.3939  0.5033  0.2642  0.2642  0.2846  0.4318
  0.4318  0.3625  0.3625  0.3295  0.3295  0.3663  0.3663  0.3924  0.3924

  free energy =  -0.143552013502E+04  energy without entropy=  -0.143545951935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2292(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0626
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1645: real time    2.1647
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2304: real time    2.2554

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3494005E-04  (-0.5656613E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6429341 magnetization 

  free energy =  -0.143552016996E+04  energy without entropy=  -0.143545946169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.19879-16980.19724-16993.79718  -173.59945  -568.70330  -314.35571
  Hartree  2449.34461  2785.47158  2695.62217  -168.17048  -463.51002  -211.50467
  E(xc)   -3990.74122 -3989.92658 -3988.02621     0.93693    -1.86754    -2.38211
  Local    2578.06555  1896.53553  2002.17084   345.39643  1042.04354   522.49043
  n-local -2678.54222 -2678.54222 -2678.54222     0.00000     0.00000     0.00000
  augment  1409.38157  1409.38157  1409.38157     0.00000     0.00000     0.00000
  Kinetic 10502.93141 10499.13512 10500.82957    -9.33688    -5.74547    -0.72499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.39057   -33.77373   -27.99293    -4.77345     2.21720    -6.47705
  in kB     -21.58819   -23.99145   -19.88501    -3.39086     1.57501    -4.60102
  external pressure =      -21.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -3.16 kB
  Total+kin.    -5.329      -2.329      -1.836      -4.650       2.318      -1.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52016996 eV

  energy  without entropy=    -1435.45946169  energy(sigma->0) =    -1435.49993387
 
 d Force =-0.6633355E-01[-0.196E+00, 0.637E-01]  d Energy =-0.6649651E-01 0.163E-03
 d Force =-0.3146639E+00[-0.261E+01, 0.198E+01]  d Ewald  =-0.3147107E+00 0.468E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1373


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.520170  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.121483 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5337: real time    0.7223
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36840.38 KBytes
  max/ min on nodes  :       4620.80       4582.69

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3543: real time   15.7925


--------------------------------------- Iteration   2293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0813
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    3.7387: real time    3.7391
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8654: real time    3.9109

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5901146E-01  (-0.5656945E-02)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6484130 magnetization 

  free energy =  -0.143546112356E+04  energy without entropy=  -0.143539865836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0655
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6332: real time    3.6335
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.7918

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8020768E-02  (-0.8734626E-02)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6481911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1423  2.1423  2.1357  1.7313  1.7313  1.6808  1.1248  1.1248  0.9529  0.9529
  0.8590  0.8590  0.7244  0.7244  0.6804  0.6804  0.5394  0.5394  0.5591  0.5591
  0.4311  0.4311  0.2373  0.2539  0.4721  0.4721  0.3454  0.3454  0.3972  0.3972
  0.4453  0.3343  0.3343  0.3760  0.3760  0.3989

  free energy =  -0.143546914432E+04  energy without entropy=  -0.143540686705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0754
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5238: real time    3.5241
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6591: real time    3.6933

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3691249E-03  (-0.5756903E-03)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6479413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1918  2.0604  2.0604  1.7442  1.7442  1.7420  1.1427  1.1427  0.9305  0.9305
  0.7977  0.7977  0.8488  0.8488  0.7095  0.7095  0.5525  0.5525  0.5664  0.5664
  0.5065  0.5065  0.4056  0.4056  0.2226  0.3010  0.3010  0.3935  0.3935  0.2827
  0.4271  0.4271  0.3304  0.3861  0.3861  0.3724  0.3683

  free energy =  -0.143546951345E+04  energy without entropy=  -0.143540724971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2293(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0655
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2588: real time    2.2590
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3310: real time    2.3512

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.6747374E-05  (-0.7366679E-04)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6479413 magnetization 

  free energy =  -0.143546950670E+04  energy without entropy=  -0.143540723882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17344.19310-16964.34330-16990.70412  -158.69301  -552.79792  -303.86159
  Hartree  2434.94726  2796.83910  2698.71885  -155.95816  -453.19560  -206.61410
  E(xc)   -3990.92802 -3990.10044 -3988.01056     0.93772    -1.89896    -2.43221
  Local    2611.75128  1869.92234  1996.48533   318.10317  1016.06986   508.11585
  n-local -2679.13915 -2679.13915 -2679.13915     0.00000     0.00000     0.00000
  augment  1409.29634  1409.29634  1409.29634     0.00000     0.00000     0.00000
  Kinetic 10503.94145 10499.33738 10501.09173    -8.73052    -5.63056    -1.30174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.95542   -33.81920   -27.89305    -4.34080     2.54681    -6.09378
  in kB     -21.27908   -24.02375   -19.81406    -3.08352     1.80915    -4.32877
  external pressure =      -21.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -3.04 kB
  Total+kin.    -5.020      -2.088      -2.027      -4.304       2.508      -1.735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46950670 eV

  energy  without entropy=    -1435.40723882  energy(sigma->0) =    -1435.44875074
 
 d Force =-0.5037154E-01[-0.181E+00, 0.801E-01]  d Energy =-0.5066326E-01 0.292E-03
 d Force = 0.4778790E-01[-0.223E+01, 0.233E+01]  d Ewald  = 0.4773959E-01 0.483E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.469507  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.070819 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5193: real time    0.5897
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4620.94       4584.09

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5547: real time   15.8203


--------------------------------------- Iteration   2294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0627
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7586: real time    3.7589
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8858: real time    3.9118

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4398344E-01  (-0.5516820E-02)
 number of electron     896.0000334 magnetization 
 augmentation part      199.6543782 magnetization 

  free energy =  -0.143542553001E+04  energy without entropy=  -0.143536198408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0655
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6673: real time    3.6677
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7988: real time    3.8283

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7631920E-02  (-0.8301316E-02)
 number of electron     896.0000334 magnetization 
 augmentation part      199.6535630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1340  2.1340  2.1549  1.7697  1.7697  1.7199  1.2010  1.2010  0.9883  0.9883
  0.8715  0.8715  0.8438  0.8438  0.7023  0.7023  0.5281  0.5281  0.6148  0.6148
  0.5787  0.5787  0.4172  0.4172  0.2360  0.2360  0.4848  0.3579  0.3579  0.3100
  0.3192  0.3192  0.3772  0.3772  0.4170  0.4170  0.3695  0.3695  0.4105

  free energy =  -0.143543316193E+04  energy without entropy=  -0.143536974709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0661
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3849: real time    3.3852
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5214: real time    3.5459

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3632044E-03  (-0.4910760E-03)
 number of electron     896.0000334 magnetization 
 augmentation part      199.6528129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.0722  2.0722  2.0718  1.7086  1.7086  1.3322  1.3322  1.0864  1.0864  0.9196
  0.9196  0.7549  0.7549  0.8150  0.8150  0.5580  0.5580  0.5476  0.5476  0.4981
  0.4981  0.2472  0.2472  0.3883  0.3883  0.3980  0.3980  0.4760  0.3665  0.3665
  0.3141  0.3141  0.3859  0.3859  0.3335

  free energy =  -0.143543352513E+04  energy without entropy=  -0.143537007224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2294(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0687
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    2.2200: real time    2.2202
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2939: real time    2.3166

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1965353E-04  (-0.6210313E-04)
 number of electron     896.0000334 magnetization 
 augmentation part      199.6528129 magnetization 

  free energy =  -0.143543354479E+04  energy without entropy=  -0.143537015152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.37762-16948.90085-16988.37190  -143.07350  -536.27061  -292.84266
  Hartree  2421.02450  2807.75589  2701.26981  -143.51746  -442.35983  -201.62733
  E(xc)   -3991.10276 -3990.25113 -3988.00092     0.93506    -1.92646    -2.48394
  Local    2644.10644  1844.02160  1991.97854   289.82120   988.87470   493.26401
  n-local -2679.72070 -2679.72070 -2679.72070     0.00000     0.00000     0.00000
  augment  1409.24446  1409.24446  1409.24446     0.00000     0.00000     0.00000
  Kinetic 10504.87717 10499.54460 10501.36778    -8.04973    -5.46581    -1.87425
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.57998   -33.93760   -27.86441    -3.88443     2.85199    -5.56418
  in kB     -21.01238   -24.10785   -19.79371    -2.75934     2.02593    -3.95256
  external pressure =      -21.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.97 kB
  Total+kin.    -4.754      -1.906      -2.261      -3.941       2.693      -1.509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.43354479 eV

  energy  without entropy=    -1435.37015152  energy(sigma->0) =    -1435.41241370
 
 d Force =-0.3554559E-01[-0.167E+00, 0.962E-01]  d Energy =-0.3596191E-01 0.416E-03
 d Force = 0.4103655E+00[-0.186E+01, 0.268E+01]  d Ewald  = 0.4103521E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.433545  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.034857 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5337: real time    0.6030
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36829.12 KBytes
  max/ min on nodes  :       4618.55       4581.70

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4459: real time   15.6862


--------------------------------------- Iteration   2295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0635
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7311: real time    3.7314
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8577: real time    3.8843

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3282362E-01  (-0.6415771E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6621233 magnetization 

  free energy =  -0.143540070152E+04  energy without entropy=  -0.143533594561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6368: real time    3.6372
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7754: real time    3.7959

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8657614E-02  (-0.9363903E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6582838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.0910  2.0910  2.0190  1.7927  1.6474  1.6474  1.2879  1.2879  0.8714  0.8714
  1.0289  1.0289  0.8461  0.8461  0.8871  0.5823  0.5823  0.5660  0.5449  0.5449
  0.3995  0.3995  0.4962  0.4962  0.4169  0.4169  0.2651  0.2651  0.3643  0.3643
  0.3210  0.3210  0.4424  0.4424  0.3823  0.3823  0.3425

  free energy =  -0.143540935913E+04  energy without entropy=  -0.143534513372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5535: real time    3.5538
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6952: real time    3.7157

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3289918E-03  (-0.6011674E-03)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6599690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.0828  2.0828  1.9779  1.9779  1.6216  1.6216  1.2796  1.2796  1.0425  1.0425
  0.8836  0.8836  0.8939  0.8527  0.8527  0.5601  0.5601  0.6610  0.6610  0.3981
  0.3981  0.5064  0.5064  0.5135  0.5135  0.2671  0.2671  0.4172  0.4172  0.3565
  0.3565  0.3262  0.3262  0.4503  0.4356  0.4011  0.3610  0.3338

  free energy =  -0.143540968812E+04  energy without entropy=  -0.143534532456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2295(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0623
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3128: real time    2.3131
       DOS:  cpu time    0.0017: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3753: real time    2.4026

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3818731E-04  (-0.7048618E-04)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6599690 magnetization 

  free energy =  -0.143540972631E+04  energy without entropy=  -0.143534543023E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17379.64646-16934.03682-16986.71141  -126.87436  -519.16467  -281.53139
  Hartree  2407.64354  2818.20305  2703.34296  -130.58701  -431.23148  -197.08202
  E(xc)   -3991.26226 -3990.36649 -3987.99553     0.93023    -1.94522    -2.52991
  Local    2675.10563  1819.18112  1988.62157   260.37889   960.77025   478.75445
  n-local -2680.23375 -2680.23375 -2680.23375     0.00000     0.00000     0.00000
  augment  1409.25307  1409.25307  1409.25307     0.00000     0.00000     0.00000
  Kinetic 10505.72010 10499.68594 10501.64848    -7.28720    -5.29054    -2.44906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.05161   -33.94537   -27.70609    -3.43945     3.13835    -4.83793
  in kB     -20.63705   -24.11337   -19.68125    -2.44324     2.22935    -3.43666
  external pressure =      -21.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.81 kB
  Total+kin.    -4.382      -1.656      -2.391      -3.582       2.881      -1.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.40972631 eV

  energy  without entropy=    -1435.34543023  energy(sigma->0) =    -1435.38829428
 
 d Force =-0.2371463E-01[-0.157E+00, 0.110E+00]  d Energy =-0.2381848E-01 0.104E-03
 d Force = 0.7444761E+00[-0.153E+01, 0.302E+01]  d Ewald  = 0.7444923E+00-0.162E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.409726  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.011039 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5188: real time    0.5927
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36818.16 KBytes
  max/ min on nodes  :       4617.70       4585.36

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6571: real time   15.8946


--------------------------------------- Iteration   2296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0623
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7730: real time    3.7733
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9000: real time    3.9257

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2286264E-01  (-0.5152487E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6698719 magnetization 

  free energy =  -0.143538682549E+04  energy without entropy=  -0.143532158475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5984: real time    3.5987
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7383: real time    3.7611

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7141365E-02  (-0.8021336E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6605939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1135  2.1135  1.9017  1.6770  1.5062  1.5062  1.3526  1.1581  0.9541  0.9541
  0.8404  0.8404  0.7552  0.7552  0.5501  0.5501  0.6560  0.5556  0.5556  0.4021
  0.4021  0.5695  0.4013  0.4013  0.4865  0.4865  0.2751  0.3135  0.3135  0.4188
  0.4188  0.3011  0.3650  0.3650  0.3608

  free energy =  -0.143539396685E+04  energy without entropy=  -0.143532834916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0640
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5558: real time    3.5561
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6926: real time    3.7133

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2954467E-03  (-0.5435940E-03)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6632477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.1089  2.1089  1.8886  1.7683  1.6085  1.6085  1.2186  1.2186  0.9364  0.9364
  0.8535  0.8535  0.7725  0.7725  0.7810  0.5655  0.5655  0.6077  0.6077  0.4088
  0.4088  0.3683  0.3683  0.4792  0.4792  0.5067  0.5067  0.3076  0.3076  0.2934
  0.3033  0.4115  0.4115  0.3769  0.3769  0.3569

  free energy =  -0.143539426230E+04  energy without entropy=  -0.143532868187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2296(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3402: real time    2.3405
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4053: real time    2.4307

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.6162816E-05  (-0.7614472E-04)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6632477 magnetization 

  free energy =  -0.143539425614E+04  energy without entropy=  -0.143532843842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0629: real time    0.0644
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.89624-16919.90386-16985.61822  -110.25356  -501.52573  -270.16470
  Hartree  2394.89995  2828.26005  2705.25585  -117.31041  -419.64493  -192.70514
  E(xc)   -3991.43254 -3990.48057 -3988.03031     0.92734    -1.95504    -2.57409
  Local    2704.45108  1795.36419  1985.90666   230.10987   931.59923   464.42137
  n-local -2680.62026 -2680.62026 -2680.62026     0.00000     0.00000     0.00000
  augment  1409.21771  1409.21771  1409.21771     0.00000     0.00000     0.00000
  Kinetic 10506.39116 10499.70092 10501.86263    -6.49029    -5.12624    -3.00187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.62062   -34.09330   -27.65743    -3.01706     3.34728    -4.02444
  in kB     -20.33089   -24.21846   -19.64668    -2.14319     2.37777    -2.85879
  external pressure =      -21.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.73 kB
  Total+kin.    -4.085      -1.518      -2.583      -3.233       3.030      -0.826


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.39425614 eV

  energy  without entropy=    -1435.32843842  energy(sigma->0) =    -1435.37231690
 
 d Force =-0.1569869E-01[-0.151E+00, 0.119E+00]  d Energy =-0.1547018E-01-0.229E-03
 d Force = 0.1023463E+01[-0.125E+01, 0.330E+01]  d Ewald  = 0.1023478E+01-0.148E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.394256  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.995569 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5231: real time    0.6192
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36827.02 KBytes
  max/ min on nodes  :       4621.92       4584.80

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6754: real time   16.0295


--------------------------------------- Iteration   2297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0637
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7373: real time    3.7377
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8643: real time    3.8915

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1960225E-01  (-0.4592281E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6680654 magnetization 

  free energy =  -0.143537466005E+04  energy without entropy=  -0.143530566043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0611
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6345: real time    3.6349
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7631: real time    3.7896

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7171000E-02  (-0.7826116E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6628637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.0698  2.0698  1.9168  1.9168  1.6372  1.6372  1.1738  1.1738  0.9493  0.9493
  0.9858  0.9858  0.8513  0.8513  0.6206  0.6206  0.6220  0.6220  0.5302  0.5302
  0.6138  0.4286  0.4286  0.5264  0.5264  0.3682  0.3682  0.4553  0.4553  0.2673
  0.2962  0.3131  0.3131  0.3716  0.3716  0.3697  0.3697  0.3502

  free energy =  -0.143538183105E+04  energy without entropy=  -0.143531298518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4398: real time    3.4401
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5830: real time    3.6058

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2555237E-03  (-0.4624138E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6652149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1129  2.1129  1.8856  1.8856  1.6068  1.6068  1.3006  1.3006  1.1372  1.0135
  1.0135  0.8202  0.8202  0.9259  0.6730  0.6730  0.6069  0.6069  0.6372  0.5367
  0.5367  0.4260  0.4260  0.5153  0.5153  0.3792  0.3792  0.4288  0.4288  0.2674
  0.2954  0.3333  0.3333  0.3759  0.3759  0.4555  0.3488  0.3807  0.3807

  free energy =  -0.143538208657E+04  energy without entropy=  -0.143531351608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2297(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0644
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2161: real time    2.2163
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2883: real time    2.3095

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9725300E-05  (-0.5823814E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.6652149 magnetization 

  free energy =  -0.143538209630E+04  energy without entropy=  -0.143531340175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17411.02715-16906.63469-16984.97834   -93.38862  -483.40608  -258.97654
  Hartree  2382.59965  2837.60295  2707.12227  -104.16351  -407.24901  -188.13520
  E(xc)   -3991.59750 -3990.57787 -3988.09736     0.92797    -1.95191    -2.61104
  Local    2732.15519  1772.98370  1983.50574   199.70942   901.00653   450.07286
  n-local -2680.83982 -2680.83982 -2680.83982     0.00000     0.00000     0.00000
  augment  1409.16254  1409.16254  1409.16254     0.00000     0.00000     0.00000
  Kinetic 10506.96202 10499.67042 10502.15685    -5.66481    -5.00383    -3.55014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.21655   -34.26425   -27.59958    -2.57955     3.39571    -3.20006
  in kB     -20.04386   -24.33989   -19.60559    -1.83241     2.41217    -2.27319
  external pressure =      -21.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.66 kB
  Total+kin.    -3.815      -1.412      -2.748      -2.864       3.082      -0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.38209630 eV

  energy  without entropy=    -1435.31340175  energy(sigma->0) =    -1435.35919811
 
 d Force =-0.1209609E-01[-0.149E+00, 0.124E+00]  d Energy =-0.1215984E-01 0.638E-04
 d Force = 0.1222018E+01[-0.106E+01, 0.351E+01]  d Ewald  = 0.1221974E+01 0.447E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.382096  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.983409 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5290: real time    0.6096
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36834.75 KBytes
  max/ min on nodes  :       4626.28       4581.14

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4357: real time   15.7063


--------------------------------------- Iteration   2298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0706
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7821: real time    3.7823
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9094: real time    3.9418

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2158799E-01  (-0.5220426E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.6699894 magnetization 

  free energy =  -0.143536049858E+04  energy without entropy=  -0.143528672247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0713
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6382: real time    3.6386
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8042

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7678000E-02  (-0.8366839E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6668923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.0899  2.0899  1.8980  1.8980  1.6299  1.6299  1.1739  1.1739  1.0013  1.0013
  0.8262  0.8262  0.5586  0.5586  0.6500  0.6500  0.4470  0.4470  0.6005  0.6005
  0.3418  0.3418  0.2741  0.3090  0.3090  0.5680  0.4992  0.4992  0.4157  0.4157
  0.4823  0.4823  0.3223  0.3967  0.3967  0.3789

  free energy =  -0.143536817658E+04  energy without entropy=  -0.143529384686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0884
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4986: real time    3.4990
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6426: real time    3.6823

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2607871E-03  (-0.5437522E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6679853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.0724  2.0724  1.9312  1.9312  1.6541  1.6541  1.1628  1.1628  1.0555  1.0555
  0.9141  0.9141  0.5601  0.5601  0.6438  0.6438  0.5949  0.5949  0.4548  0.4548
  0.5467  0.5208  0.5208  0.3059  0.3059  0.2761  0.3683  0.3683  0.3465  0.3465
  0.4538  0.4538  0.4342  0.4342  0.3691  0.3691  0.3603

  free energy =  -0.143536843737E+04  energy without entropy=  -0.143529473386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2298(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2820: real time    2.2822
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3457: real time    2.3794

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1651526E-05  (-0.6544017E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6679853 magnetization 

  free energy =  -0.143536843572E+04  energy without entropy=  -0.143529459673E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17424.94709-16894.34381-16984.67231   -76.47544  -464.86542  -248.18553
  Hartree  2371.09078  2846.21497  2708.77005   -90.77299  -394.92403  -184.16870
  E(xc)   -3991.74718 -3990.64682 -3988.17770     0.92871    -1.93742    -2.63605
  Local    2757.92729  1752.29848  1981.63026   168.95076   870.01077   436.80877
  n-local -2681.00338 -2681.00338 -2681.00338     0.00000     0.00000     0.00000
  augment  1409.13812  1409.13812  1409.13812     0.00000     0.00000     0.00000
  Kinetic 10507.45140 10499.59722 10502.50336    -4.81553    -4.93986    -4.07383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.72154   -34.37670   -27.44308    -2.18449     3.34404    -2.25533
  in kB     -19.69222   -24.41977   -19.49442    -1.55177     2.37546    -1.60210
  external pressure =      -21.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.53 kB
  Total+kin.    -3.488      -1.282      -2.822      -2.515       3.078      -0.113


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.36843572 eV

  energy  without entropy=    -1435.29459673  energy(sigma->0) =    -1435.34382272
 
 d Force =-0.1339829E-01[-0.151E+00, 0.125E+00]  d Energy =-0.1366058E-01 0.262E-03
 d Force = 0.1323422E+01[-0.971E+00, 0.362E+01]  d Ewald  = 0.1323281E+01 0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.368436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.969748 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5418: real time    0.6251
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36839.25 KBytes
  max/ min on nodes  :       4629.66       4582.55

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6309: real time   15.9519


--------------------------------------- Iteration   2299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7535: real time    3.7539
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8839: real time    3.9151

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2940167E-01  (-0.5864863E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6782132 magnetization 

  free energy =  -0.143533903570E+04  energy without entropy=  -0.143525744318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0723
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6395: real time    3.6398
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7786: real time    3.8071

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9030429E-02  (-0.9689215E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6713107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.0741  2.0741  1.9203  1.9203  1.7352  1.7352  1.1433  1.1433  1.1675  1.1113
  0.9859  0.9859  0.6952  0.6952  0.5768  0.5768  0.6494  0.6191  0.6191  0.4529
  0.4529  0.5541  0.5541  0.4821  0.4821  0.3399  0.3399  0.3160  0.3160  0.2714
  0.2776  0.5187  0.4222  0.4222  0.3416  0.3772  0.3772  0.4588  0.4171

  free energy =  -0.143534806613E+04  energy without entropy=  -0.143526667244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0673
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4308: real time    3.4312
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5611: real time    3.5930

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4080274E-03  (-0.5618552E-03)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6723628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.0934  1.9880  1.8073  1.8073  1.7021  1.7021  1.2818  1.0884  1.0884  0.8751
  0.8751  0.8994  0.7553  0.7553  0.5877  0.5877  0.4678  0.4678  0.5586  0.5586
  0.5331  0.5331  0.4096  0.4096  0.3261  0.3261  0.2841  0.2841  0.3127  0.3879
  0.3879  0.4437  0.4437  0.3744  0.3744

  free energy =  -0.143534847416E+04  energy without entropy=  -0.143526728175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2299(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0714
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3298: real time    2.3300
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4024: real time    2.4288

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4235838E-04  (-0.7307572E-04)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6723628 magnetization 

  free energy =  -0.143534851652E+04  energy without entropy=  -0.143526720824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17437.57217-16883.12918-16984.57898   -59.71864  -445.97562  -237.99140
  Hartree  2360.24865  2854.07582  2710.05208   -77.43669  -382.27118  -180.74629
  E(xc)   -3991.88601 -3990.70618 -3988.28614     0.93330    -1.91045    -2.64872
  Local    2781.78142  1733.38384  1980.30308   138.35800   838.31607   424.73142
  n-local -2681.09909 -2681.09909 -2681.09909     0.00000     0.00000     0.00000
  augment  1409.12102  1409.12102  1409.12102     0.00000     0.00000     0.00000
  Kinetic 10507.82386 10499.52086 10502.90939    -3.95276    -4.94135    -4.55785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.21378   -34.46438   -27.21012    -1.81679     3.21746    -1.21285
  in kB     -19.33153   -24.48206   -19.32893    -1.29057     2.28555    -0.86156
  external pressure =      -21.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.38 kB
  Total+kin.    -3.163      -1.153      -2.815      -2.173       3.034       0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.34851652 eV

  energy  without entropy=    -1435.26720824  energy(sigma->0) =    -1435.32141376
 
 d Force =-0.1963931E-01[-0.159E+00, 0.120E+00]  d Energy =-0.1991920E-01 0.280E-03
 d Force = 0.1317157E+01[-0.988E+00, 0.362E+01]  d Ewald  = 0.1316903E+01 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1499


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.348517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.949829 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5335: real time    0.6233
    FEWALD:  cpu time    0.0079: real time    0.0114

 real space projection operators:
  total allocation   :      36841.92 KBytes
  max/ min on nodes  :       4630.92       4581.56

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5829: real time   15.9152


--------------------------------------- Iteration   2300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7855: real time    3.7858
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9144: real time    3.9415

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4069836E-01  (-0.7441101E-02)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6794126 magnetization 

  free energy =  -0.143530777579E+04  energy without entropy=  -0.143521835699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6203: real time    3.6206
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7517: real time    3.7876

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1038463E-01  (-0.1105533E-01)
 number of electron     896.0000046 magnetization 
 augmentation part      199.6761115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1281  1.9280  1.9280  1.7580  1.7580  1.7464  1.1898  1.1446  1.1446  0.9791
  0.9791  0.8985  0.8486  0.8486  0.6486  0.6486  0.4823  0.4823  0.6291  0.6291
  0.4834  0.4834  0.4142  0.4142  0.5145  0.3282  0.3282  0.2831  0.2831  0.4462
  0.4462  0.3123  0.4311  0.3707  0.3707  0.3923  0.3923

  free energy =  -0.143531816043E+04  energy without entropy=  -0.143522837629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5158: real time    3.5162
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6468: real time    3.6815

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4760341E-03  (-0.6341948E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.6765477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1556  1.9211  1.9211  1.7246  1.7246  1.7065  1.2020  1.2020  1.1213  1.1213
  0.9245  0.9245  0.8447  0.8447  0.6505  0.6505  0.6920  0.6920  0.4735  0.4735
  0.5002  0.5002  0.3894  0.3894  0.3235  0.3235  0.2808  0.2808  0.4863  0.4863
  0.4858  0.3106  0.4325  0.4325  0.3665  0.3665  0.3954  0.3954

  free energy =  -0.143531863646E+04  energy without entropy=  -0.143522888767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2300(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2772: real time    2.2774
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3407: real time    2.3725

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4076378E-04  (-0.7178373E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.6765477 magnetization 

  free energy =  -0.143531867723E+04  energy without entropy=  -0.143522889280E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.83015-16873.07632-16984.58080   -43.32597  -426.82370  -228.56878
  Hartree  2350.72119  2861.33694  2711.30735   -64.04328  -369.51123  -177.87270
  E(xc)   -3992.01457 -3990.75040 -3988.41752     0.94128    -1.87510    -2.64582
  Local    2803.08391  1716.26458  1979.13633   108.01753   806.13445   413.93542
  n-local -2681.14208 -2681.14208 -2681.14208     0.00000     0.00000     0.00000
  augment  1409.13107  1409.13107  1409.13107     0.00000     0.00000     0.00000
  Kinetic 10508.09979 10499.47277 10503.35772    -3.07642    -4.98632    -5.00316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.58232   -34.39491   -26.83941    -1.48686     2.93811    -0.15504
  in kB     -18.88297   -24.43271   -19.06559    -1.05620     2.08711    -0.11013
  external pressure =      -20.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.13 kB
  Total+kin.    -2.761      -0.933      -2.683      -1.844       2.894       0.744


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.31867723 eV

  energy  without entropy=    -1435.22889280  energy(sigma->0) =    -1435.28874908
 
 d Force =-0.2971366E-01[-0.170E+00, 0.111E+00]  d Energy =-0.2983929E-01 0.126E-03
 d Force = 0.1207226E+01[-0.111E+01, 0.352E+01]  d Ewald  = 0.1206824E+01 0.402E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.318677  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.919990 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5320: real time    0.6221
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4634.44       4580.72

    ORTHCH:  cpu time    0.2589: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6215: real time   15.9246


--------------------------------------- Iteration   2301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0693
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.8184: real time    3.8187
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9463: real time    3.9771

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5312822E-01  (-0.7506779E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.6854432 magnetization 

  free energy =  -0.143526550824E+04  energy without entropy=  -0.143516761762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0707
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5756: real time    3.5760
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7128: real time    3.7399

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1001007E-01  (-0.1078053E-01)
 number of electron     896.0000165 magnetization 
 augmentation part      199.6775029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.2207  2.0608  1.7861  1.7163  1.7163  1.3987  1.3987  1.2294  0.8335  0.8335
  0.8151  0.8151  0.7998  0.7998  0.7387  0.5425  0.5425  0.5073  0.5073  0.5518
  0.5518  0.4044  0.4044  0.3306  0.3306  0.2890  0.2890  0.4511  0.4511  0.3188
  0.3983  0.3983  0.4399  0.3892  0.3730

  free energy =  -0.143527551831E+04  energy without entropy=  -0.143517771676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0697
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4838: real time    3.4841
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6222: real time    3.6475

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4808619E-03  (-0.6066865E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.6787031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1721  2.0874  1.7796  1.7796  1.7650  1.4762  1.4762  1.2420  0.7976  0.7976
  0.8761  0.8761  0.7450  0.7293  0.7293  0.5764  0.5764  0.5093  0.5093  0.6245
  0.5573  0.3467  0.3467  0.2755  0.2755  0.4518  0.4518  0.4607  0.3768  0.3768
  0.3888  0.3888  0.3208  0.3562  0.3958  0.3958

  free energy =  -0.143527599917E+04  energy without entropy=  -0.143517826267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2301(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0689
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2599: real time    2.2601
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3232: real time    2.3564

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3506280E-04  (-0.6469500E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.6787031 magnetization 

  free energy =  -0.143527603424E+04  energy without entropy=  -0.143517824786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5647: real time    0.5651
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0405: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17458.66045-16864.26009-16984.56343   -27.50056  -407.51152  -220.06272
  Hartree  2342.00441  2867.69073  2712.61432   -51.22259  -356.51790  -174.86611
  E(xc)   -3992.15789 -3990.80474 -3988.59294     0.95452    -1.82929    -2.62846
  Local    2822.05295  1701.17700  1977.78379    78.81158   773.43870   403.74980
  n-local -2681.11749 -2681.11749 -2681.11749     0.00000     0.00000     0.00000
  augment  1409.08561  1409.08561  1409.08561     0.00000     0.00000     0.00000
  Kinetic 10508.29675 10499.47827 10503.83533    -2.21675    -5.07433    -5.37975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.12758   -34.38218   -26.58629    -1.17380     2.50566     0.81276
  in kB     -18.55994   -24.42367   -18.88579    -0.83382     1.77992     0.57735
  external pressure =      -20.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.96 kB
  Total+kin.    -2.495      -0.774      -2.605      -1.512       2.653       1.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.27603424 eV

  energy  without entropy=    -1435.17824786  energy(sigma->0) =    -1435.24343878
 
 d Force =-0.4226322E-01[-0.183E+00, 0.983E-01]  d Energy =-0.4264299E-01 0.380E-03
 d Force = 0.9978606E+00[-0.133E+01, 0.332E+01]  d Ewald  = 0.9972930E+00 0.568E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.276034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.877347 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5199: real time    0.5937
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36838.83 KBytes
  max/ min on nodes  :       4638.66       4579.59

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5365: real time   15.8285


--------------------------------------- Iteration   2302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0673
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8230: real time    3.8235
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9543: real time    3.9811

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6686239E-01  (-0.7238363E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6825418 magnetization 

  free energy =  -0.143520913679E+04  energy without entropy=  -0.143510574955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0715
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6062: real time    3.6065
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7377: real time    3.7738

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9360454E-02  (-0.1011005E-01)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6801901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.1502  2.1502  1.8388  1.7635  1.7635  1.5272  1.5272  1.2555  0.9910  0.9910
  0.6958  0.6958  0.8180  0.8180  0.7586  0.7586  0.6757  0.6757  0.5168  0.5168
  0.3948  0.3948  0.5450  0.5450  0.2422  0.4425  0.4425  0.4525  0.4525  0.3052
  0.3052  0.3327  0.3327  0.3139  0.3581  0.4206  0.4206  0.3887

  free energy =  -0.143521849724E+04  energy without entropy=  -0.143511520210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0693
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4664: real time    3.4667
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5969: real time    3.6311

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3650494E-03  (-0.5627451E-03)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6809454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.1593  2.1593  1.8757  1.8757  1.6922  1.5391  1.5391  1.2519  1.0467  1.0467
  0.6797  0.6797  0.8013  0.8013  0.8280  0.8280  0.6788  0.6788  0.5178  0.5178
  0.5564  0.4343  0.4343  0.3712  0.3712  0.2450  0.2936  0.2936  0.4905  0.4905
  0.4561  0.4561  0.3386  0.3386  0.3313  0.3313  0.4170  0.4170  0.3987

  free energy =  -0.143521886229E+04  energy without entropy=  -0.143511579988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2302(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4055: real time    2.4057
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4795: real time    2.5047

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3039442E-04  (-0.6983858E-04)
 number of electron     896.0000315 magnetization 
 augmentation part      199.6809454 magnetization 

  free energy =  -0.143521889268E+04  energy without entropy=  -0.143511574374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17467.01682-16856.74868-16984.41950   -12.43445  -388.15179  -212.58143
  Hartree  2334.11127  2873.11354  2714.21049   -38.74270  -343.47931  -172.22430
  E(xc)   -3992.29827 -3990.85699 -3988.79533     0.97070    -1.77377    -2.58820
  Local    2838.82212  1688.32461  1976.03703    50.64196   740.57599   394.85498
  n-local -2681.12132 -2681.12132 -2681.12132     0.00000     0.00000     0.00000
  augment  1409.03713  1409.03713  1409.03713     0.00000     0.00000     0.00000
  Kinetic 10508.44687 10499.61017 10504.39504    -1.36293    -5.19359    -5.71074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.65049   -34.27301   -26.28793    -0.92743     1.97753     1.75032
  in kB     -18.22104   -24.34611   -18.67385    -0.65881     1.40476     1.24335
  external pressure =      -20.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.75 kB
  Total+kin.    -2.222      -0.569      -2.463      -1.213       2.352       1.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.21889268 eV

  energy  without entropy=    -1435.11574374  energy(sigma->0) =    -1435.18450970
 
 d Force =-0.5664557E-01[-0.197E+00, 0.842E-01]  d Energy =-0.5714155E-01 0.496E-03
 d Force = 0.7010692E+00[-0.163E+01, 0.303E+01]  d Ewald  = 0.7004086E+00 0.661E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.218893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.820205 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5508: real time    0.6239
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36843.05 KBytes
  max/ min on nodes  :       4640.06       4580.16

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7512: real time   16.0368


--------------------------------------- Iteration   2303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7645: real time    3.7648
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    3.8957: real time    3.9295

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8213842E-01  (-0.6892724E-02)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6883971 magnetization 

  free energy =  -0.143513672387E+04  energy without entropy=  -0.143503281756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0848
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6414: real time    3.6417
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7699: real time    3.8188

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9247870E-02  (-0.1000136E-01)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6840966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.2468  2.0608  2.0608  1.7574  1.5319  1.5319  1.2235  1.0213  1.0213  0.9166
  0.9166  0.7466  0.7466  0.6313  0.6313  0.7040  0.5600  0.5600  0.4946  0.4946
  0.3893  0.3893  0.2298  0.2812  0.2812  0.3141  0.3141  0.4367  0.4367  0.4645
  0.4645  0.4027  0.4027  0.3362  0.3466  0.4200

  free energy =  -0.143514597174E+04  energy without entropy=  -0.143504190533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0724
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4673: real time    3.4676
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5988: real time    3.6353

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3954682E-03  (-0.5269042E-03)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6845825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.2464  2.0553  2.0553  1.7571  1.5716  1.5716  1.2710  1.0445  1.0445  0.9157
  0.9157  0.7278  0.7278  0.7490  0.7490  0.7077  0.5794  0.5794  0.4801  0.4801
  0.3898  0.3898  0.4500  0.4500  0.2262  0.3020  0.3020  0.4675  0.4675  0.4292
  0.4292  0.3674  0.3674  0.3014  0.3014  0.3643  0.3373

  free energy =  -0.143514636721E+04  energy without entropy=  -0.143504243657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2303(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0783
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3033: real time    2.3035
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3674: real time    2.4100

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3804543E-04  (-0.6123630E-04)
 number of electron     896.0000369 magnetization 
 augmentation part      199.6845825 magnetization 

  free energy =  -0.143514640525E+04  energy without entropy=  -0.143504242564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17473.86557-16850.60633-16984.04775     1.69790  -368.87251  -206.19810
  Hartree  2327.33238  2877.77570  2715.83662   -26.54609  -330.90216  -170.45458
  E(xc)   -3992.43579 -3990.89914 -3989.01425     0.99065    -1.70830    -2.52576
  Local    2853.11844  1677.64348  1974.14987    23.63776   708.27404   387.83856
  n-local -2681.10247 -2681.10247 -2681.10247     0.00000     0.00000     0.00000
  augment  1409.00132  1409.00132  1409.00132     0.00000     0.00000     0.00000
  Kinetic 10508.54103 10499.82047 10504.94895    -0.52267    -5.36081    -5.97430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.04215   -33.99845   -25.85918    -0.74245     1.43026     2.68583
  in kB     -17.78889   -24.15107   -18.36928    -0.52741     1.01599     1.90790
  external pressure =      -20.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.44 kB
  Total+kin.    -1.865      -0.271      -2.197      -0.943       2.040       1.766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14640525 eV

  energy  without entropy=    -1435.04242564  energy(sigma->0) =    -1435.11174538
 
 d Force =-0.7214024E-01[-0.213E+00, 0.688E-01]  d Energy =-0.7248743E-01 0.347E-03
 d Force = 0.3355173E+00[-0.199E+01, 0.267E+01]  d Ewald  = 0.3347412E+00 0.776E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.146405  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.747718 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5311: real time    0.6042
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4645.27       4579.45

    ORTHCH:  cpu time    0.2520: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5926: real time   15.9421


--------------------------------------- Iteration   2304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7231: real time    3.7236
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8566: real time    3.8832

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9664302E-01  (-0.6481459E-02)
 number of electron     896.0000297 magnetization 
 augmentation part      199.6927547 magnetization 

  free energy =  -0.143504972419E+04  energy without entropy=  -0.143495075752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1038
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.6033: real time    3.6037
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7371: real time    3.8040

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8716017E-02  (-0.9493510E-02)
 number of electron     896.0000297 magnetization 
 augmentation part      199.6891806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.2028  2.0916  2.0916  1.8372  1.4864  1.4864  1.4239  1.2370  1.2370  0.8757
  0.8757  0.8857  0.8857  0.7330  0.7330  0.5556  0.5556  0.6950  0.5962  0.5962
  0.5124  0.5124  0.2264  0.3863  0.3863  0.2925  0.2925  0.4557  0.4557  0.2917
  0.2917  0.3899  0.3899  0.4631  0.3908  0.3908  0.3619  0.3458  0.4392

  free energy =  -0.143505844020E+04  energy without entropy=  -0.143495934785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0661
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3654: real time    3.3662
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5074: real time    3.5288

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4019813E-03  (-0.5176392E-03)
 number of electron     896.0000297 magnetization 
 augmentation part      199.6888976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2356  1.9481  1.9481  1.7758  1.2860  1.2860  1.1732  1.1523  1.1523  0.8209
  0.8209  0.8569  0.8569  0.8591  0.6238  0.6238  0.5220  0.5220  0.5666  0.2310
  0.3691  0.3691  0.4310  0.4310  0.2934  0.2934  0.4772  0.4772  0.3219  0.3643
  0.3643  0.3485  0.4381  0.4381  0.4009

  free energy =  -0.143505884219E+04  energy without entropy=  -0.143495975818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2304(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0653
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3204: real time    2.3207
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3919: real time    2.4136

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4397491E-04  (-0.6151665E-04)
 number of electron     896.0000297 magnetization 
 augmentation part      199.6888976 magnetization 

  free energy =  -0.143505888616E+04  energy without entropy=  -0.143495980619E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5713: real time    0.5714
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17479.18951-16845.89276-16983.35638    14.74552  -349.81329  -200.95266
  Hartree  2321.94251  2881.68802  2717.35709   -15.04358  -318.35934  -168.83009
  E(xc)   -3992.57108 -3990.93140 -3989.25383     1.01303    -1.63831    -2.43821
  Local    2864.52932  1669.14193  1972.07577    -1.63093   676.15625   381.89220
  n-local -2681.08986 -2681.08986 -2681.08986     0.00000     0.00000     0.00000
  augment  1408.95597  1408.95597  1408.95597     0.00000     0.00000     0.00000
  Kinetic 10508.58845 10500.11365 10505.51983     0.30063    -5.56052    -6.18153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.46569   -33.64594   -25.42290    -0.61533     0.78480     3.48970
  in kB     -17.37940   -23.90067   -18.05936    -0.43710     0.55749     2.47894
  external pressure =      -19.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.12 kB
  Total+kin.    -1.538       0.057      -1.894      -0.702       1.659       2.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.05888616 eV

  energy  without entropy=    -1434.95980619  energy(sigma->0) =    -1435.02585950
 
 d Force =-0.8743893E-01[-0.228E+00, 0.529E-01]  d Energy =-0.8751909E-01 0.802E-04
 d Force =-0.8008666E-01[-0.241E+01, 0.225E+01]  d Ewald  =-0.8092065E-01 0.834E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.058886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.660199 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5326: real time    0.6756
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4644.70       4577.34

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4702: real time   15.8327


--------------------------------------- Iteration   2305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0913
    SETDIJ:  cpu time    0.0248: real time    0.0259
     EDDAV:  cpu time    3.7517: real time    3.7521
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8841: real time    3.9361

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1096571E+00  (-0.5053056E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6975524 magnetization 

  free energy =  -0.143494918508E+04  energy without entropy=  -0.143486059052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6416: real time    3.6419
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.8077

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7597361E-02  (-0.8320303E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6925345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.2438  2.0120  2.0120  1.7598  1.4167  1.4167  1.2014  1.1565  1.1565  0.8841
  0.8841  0.9279  0.8836  0.8836  0.6171  0.6171  0.5364  0.5364  0.6129  0.4624
  0.4624  0.3981  0.3981  0.4855  0.4855  0.2488  0.2734  0.2734  0.3946  0.3946
  0.3304  0.3518  0.3518  0.3974  0.3974  0.4190  0.4093

  free energy =  -0.143495678244E+04  energy without entropy=  -0.143486799179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0701
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4023: real time    3.4026
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5346: real time    3.5690

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3099704E-03  (-0.4492911E-03)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6930844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.2440  1.9785  1.9785  1.8823  1.3178  1.3178  1.2152  1.1683  1.1683  1.0913
  0.9624  0.9624  0.8809  0.8809  0.6626  0.6626  0.5349  0.5349  0.5261  0.5261
  0.4443  0.4443  0.5103  0.5103  0.2109  0.3833  0.3833  0.2864  0.2864  0.3457
  0.3457  0.3990  0.3990  0.3381  0.3381  0.4333  0.4333  0.3994

  free energy =  -0.143495709241E+04  energy without entropy=  -0.143486843057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2305(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0708
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2189: real time    2.2191
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2831: real time    2.3181

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2723478E-04  (-0.4915252E-04)
 number of electron     896.0000182 magnetization 
 augmentation part      199.6930844 magnetization 

  free energy =  -0.143495711964E+04  energy without entropy=  -0.143486842810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17482.98345-16842.66503-16982.26485    26.58598  -331.12286  -196.85235
  Hartree  2317.41778  2884.66077  2719.21136    -4.17135  -306.29783  -167.39655
  E(xc)   -3992.71646 -3990.95780 -3989.51903     1.04026    -1.55416    -2.32297
  Local    2873.56016  1663.04606  1969.27997   -25.10802   644.93611   377.05252
  n-local -2681.05365 -2681.05365 -2681.05365     0.00000     0.00000     0.00000
  augment  1408.88851  1408.88851  1408.88851     0.00000     0.00000     0.00000
  Kinetic 10508.62690 10500.45625 10506.11890     1.09430    -5.84996    -6.31962
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.89168   -33.25638   -24.97026    -0.55883     0.11130     4.16103
  in kB     -16.97165   -23.62394   -17.73783    -0.39697     0.07906     2.95582
  external pressure =      -19.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.79 kB
  Total+kin.    -1.216       0.382      -1.546      -0.499       1.259       2.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95711964 eV

  energy  without entropy=    -1434.86842810  energy(sigma->0) =    -1434.92755579
 
 d Force =-0.1016408E+00[-0.242E+00, 0.383E-01]  d Energy =-0.1017665E+00 0.126E-03
 d Force =-0.5245854E+00[-0.285E+01, 0.180E+01]  d Ewald  =-0.5254261E+00 0.841E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.957120  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.558432 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5477: real time    0.6179
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4646.95       4575.52

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4779: real time   15.7719


--------------------------------------- Iteration   2306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0708
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7134: real time    3.7138
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.8766

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1236928E+00  (-0.5734668E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.6992794 magnetization 

  free energy =  -0.143483339962E+04  energy without entropy=  -0.143475914194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0650: real time    0.1273
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6155: real time    3.6158
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7733: real time    3.8366

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8001920E-02  (-0.8698682E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.6953175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1822  2.1822  1.7832  1.7832  1.3941  1.3941  1.4251  1.0980  1.0980  0.8742
  0.8742  0.9046  0.9046  0.9093  0.5362  0.5362  0.1644  0.5458  0.5458  0.4611
  0.4611  0.2726  0.5061  0.3893  0.3893  0.4343  0.4343  0.4477  0.4477  0.3249
  0.3249  0.3531  0.3531  0.3678  0.4365

  free energy =  -0.143484140154E+04  energy without entropy=  -0.143476690531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0673
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4462: real time    3.4465
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5767: real time    3.6080

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3541306E-03  (-0.4504073E-03)
 number of electron     896.0000135 magnetization 
 augmentation part      199.6967648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1813  2.1813  1.8204  1.8204  1.4500  1.4500  1.3632  1.1582  0.9038  0.9038
  1.0021  1.0021  0.8850  0.8850  0.6209  0.6209  0.5341  0.5341  0.1514  0.4814
  0.4814  0.4140  0.4140  0.2728  0.2848  0.4858  0.4606  0.4606  0.4206  0.4206
  0.3423  0.3423  0.3648  0.3648  0.3979  0.3979

  free energy =  -0.143484175567E+04  energy without entropy=  -0.143476735938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2306(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0768
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1606: real time    2.1608
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2387: real time    2.2658

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2536335E-04  (-0.4650903E-04)
 number of electron     896.0000135 magnetization 
 augmentation part      199.6967648 magnetization 

  free energy =  -0.143484178103E+04  energy without entropy=  -0.143476738002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.2066: real time    0.2066
    FORCOR:  cpu time    0.0667: real time    0.0669
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17485.25271-16840.97704-16980.70720    37.12566  -312.95597  -193.87341
  Hartree  2314.39979  2886.37565  2721.11147     5.99858  -294.60804  -165.90892
  E(xc)   -3992.87320 -3990.97659 -3989.80331     1.07060    -1.45909    -2.18041
  Local    2879.52255  1659.71401  1966.00896   -46.59404   614.66114   373.01645
  n-local -2680.99943 -2680.99943 -2680.99943     0.00000     0.00000     0.00000
  augment  1408.79177  1408.79177  1408.79177     0.00000     0.00000     0.00000
  Kinetic 10508.69361 10500.83818 10506.71076     1.84494    -6.22544    -6.37672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.34908   -32.86492   -24.51845    -0.55425    -0.58741     4.67699
  in kB     -16.58621   -23.34586   -17.41688    -0.39371    -0.41727     3.32234
  external pressure =      -19.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.47 kB
  Total+kin.    -0.918       0.679      -1.166      -0.325       0.838       2.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84178103 eV

  energy  without entropy=    -1434.76738002  energy(sigma->0) =    -1434.81698070
 
 d Force =-0.1150167E+00[-0.255E+00, 0.250E-01]  d Energy =-0.1153386E+00 0.322E-03
 d Force =-0.9752876E+00[-0.329E+01, 0.134E+01]  d Ewald  =-0.9761064E+00 0.819E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.841781  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.443094 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5243: real time    0.5989
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4646.81       4577.77

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3882: real time   15.7001


--------------------------------------- Iteration   2307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0659
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7640: real time    3.7644
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8932: real time    3.9203

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1375442E+00  (-0.6080375E-02)
 number of electron     896.0000163 magnetization 
 augmentation part      199.7019972 magnetization 

  free energy =  -0.143470421142E+04  energy without entropy=  -0.143464563586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0697
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5999: real time    3.6002
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7306: real time    3.7658

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9094965E-02  (-0.9921869E-02)
 number of electron     896.0000163 magnetization 
 augmentation part      199.6987201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1659  2.1659  1.8956  1.8956  1.4959  1.4959  1.2198  1.2198  0.9972  0.9972
  0.9859  0.9859  0.8757  0.8757  0.7058  0.7058  0.4839  0.4839  0.5405  0.5405
  0.1876  0.4455  0.4455  0.2748  0.4048  0.4048  0.3226  0.3226  0.3598  0.3598
  0.4937  0.4588  0.4588  0.4112  0.4112  0.3684  0.4381  0.4251

  free energy =  -0.143471330639E+04  energy without entropy=  -0.143465484466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0693
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3893: real time    3.3896
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5200: real time    3.5539

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3955766E-03  (-0.5151583E-03)
 number of electron     896.0000163 magnetization 
 augmentation part      199.6993960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.1673  2.1673  1.8812  1.8812  1.5000  1.5000  1.2337  1.2337  1.0726  1.0726
  0.9898  0.9898  0.8713  0.8713  0.7678  0.7678  0.5700  0.5700  0.5081  0.5081
  0.1736  0.4035  0.4035  0.4573  0.4573  0.2724  0.4736  0.4736  0.3119  0.3119
  0.3840  0.3840  0.3499  0.3499  0.4373  0.4373  0.3812  0.4423  0.4360

  free energy =  -0.143471370196E+04  energy without entropy=  -0.143465516206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2307(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2621: real time    2.2624
       DOS:  cpu time    0.0020: real time    1.8817
    --------------------------------------------
      LOOP:  cpu time    2.3347: real time    4.2385

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3297674E-04  (-0.5978986E-04)
 number of electron     896.0000163 magnetization 
 augmentation part      199.6993960 magnetization 

  free energy =  -0.143471373494E+04  energy without entropy=  -0.143465528179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17486.00877-16840.87904-16978.63548    46.30115  -295.47092  -191.96209
  Hartree  2312.03958  2887.53644  2723.63080    15.27448  -283.72500  -164.58898
  E(xc)   -3993.03286 -3990.97689 -3990.09831     1.10156    -1.34660    -2.00993
  Local    2883.37045  1658.53931  1961.66609   -65.84893   585.99811   369.93115
  n-local -2680.91644 -2680.91644 -2680.91644     0.00000     0.00000     0.00000
  augment  1408.69303  1408.69303  1408.69303     0.00000     0.00000     0.00000
  Kinetic 10508.78006 10501.20510 10507.26923     2.56172    -6.71650    -6.33785
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.70642   -32.42996   -24.02255    -0.61001    -1.26091     5.03231
  in kB     -16.12969   -23.03689   -17.06461    -0.43333    -0.89569     3.57474
  external pressure =      -18.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.10 kB
  Total+kin.    -0.547       0.975      -0.723      -0.188       0.432       2.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.71373494 eV

  energy  without entropy=    -1434.65528179  energy(sigma->0) =    -1434.69425056
 
 d Force =-0.1277545E+00[-0.268E+00, 0.124E-01]  d Energy =-0.1280461E+00 0.292E-03
 d Force =-0.1413128E+01[-0.371E+01, 0.886E+00]  d Ewald  =-0.1413861E+01 0.733E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.713735  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.315048 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5339: real time    0.6218
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4649.48       4577.48

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4285: real time   17.6830


--------------------------------------- Iteration   2308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0643
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7302: real time    3.7305
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8583: real time    3.8853

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1496707E+00  (-0.6293204E-02)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7042748 magnetization 

  free energy =  -0.143456403131E+04  energy without entropy=  -0.143452092573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0700
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6312: real time    3.6316
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.7959

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9472543E-02  (-0.1022211E-01)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7081212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1521  2.0975  2.0975  1.7502  1.7502  1.5303  1.0294  1.0294  1.0801  0.9629
  0.9629  0.7261  0.7261  0.7440  0.7440  0.7061  0.5229  0.5229  0.2355  0.5327
  0.5327  0.4813  0.4813  0.2804  0.2804  0.4273  0.4273  0.3881  0.3881  0.4637
  0.4637  0.4458  0.3440  0.3747  0.3747  0.4001

  free energy =  -0.143457350386E+04  energy without entropy=  -0.143453034994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0654
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4069: real time    3.4072
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5371: real time    3.5672

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3924127E-03  (-0.5495430E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7054319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1982  2.0942  2.0942  1.9057  1.5630  1.3985  1.3985  1.0189  1.0189  0.9382
  0.9382  0.7528  0.7528  0.8381  0.8381  0.5174  0.5174  0.6599  0.5435  0.5435
  0.5486  0.5486  0.2334  0.4106  0.4106  0.2793  0.2793  0.4424  0.4424  0.3973
  0.3973  0.4637  0.3668  0.3668  0.4274  0.4046  0.3865

  free energy =  -0.143457389627E+04  energy without entropy=  -0.143453068623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2308(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0641
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3940: real time    2.3942
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4633: real time    2.4868

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3479219E-04  (-0.6517241E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.7054319 magnetization 

  free energy =  -0.143457393106E+04  energy without entropy=  -0.143453066279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17485.26943-16842.41182-16976.02282    54.08145  -278.82754  -191.04065
  Hartree  2311.23653  2887.81641  2726.25036    23.53557  -273.66357  -163.42878
  E(xc)   -3993.17229 -3990.93832 -3990.37803     1.12722    -1.22130    -1.81387
  Local    2884.25641  1660.00520  1956.88014   -82.73742   559.12207   367.69025
  n-local -2680.83212 -2680.83212 -2680.83212     0.00000     0.00000     0.00000
  augment  1408.65251  1408.65251  1408.65251     0.00000     0.00000     0.00000
  Kinetic 10508.93304 10501.57338 10507.81695     3.25813    -7.31741    -6.19373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.82682   -31.76624   -23.26448    -0.73505    -1.90776     5.21322
  in kB     -15.50486   -22.56541   -16.52612    -0.52215    -1.35519     3.70325
  external pressure =      -18.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.44 kB
  Total+kin.    -0.004       1.400      -0.065      -0.099       0.041       2.329


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.57393106 eV

  energy  without entropy=    -1434.53066279  energy(sigma->0) =    -1434.55950830
 
 d Force =-0.1396073E+00[-0.280E+00, 0.783E-03]  d Energy =-0.1398039E+00 0.197E-03
 d Force =-0.1818614E+01[-0.410E+01, 0.466E+00]  d Ewald  =-0.1819247E+01 0.633E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.573931  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.175244 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5278: real time    0.6022
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4649.20       4576.78

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5961: real time   17.1234


--------------------------------------- Iteration   2309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0674
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7793: real time    3.7796
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9067: real time    3.9367

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1599842E+00  (-0.6105713E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7169950 magnetization 

  free energy =  -0.143441391207E+04  energy without entropy=  -0.143438333413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0648
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6123: real time    3.6126
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7439: real time    3.7727

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9713775E-02  (-0.1067544E-01)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7096451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2071  2.1023  2.1023  1.9185  1.5972  1.5257  1.1936  0.9949  0.9949  1.0167
  1.0167  0.9623  0.9623  0.7826  0.7826  0.8373  0.5331  0.5331  0.6214  0.6214
  0.2388  0.2624  0.2624  0.4193  0.4193  0.5043  0.5043  0.5473  0.5473  0.5062
  0.4064  0.4064  0.4508  0.3551  0.3745  0.3745  0.4048  0.4048  0.3992

  free energy =  -0.143442362585E+04  energy without entropy=  -0.143439282495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4634: real time    3.4638
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6001: real time    3.6200

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4835254E-03  (-0.5878189E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7098809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.1439  2.0330  2.0330  1.8129  1.6509  1.1839  1.1839  0.9982  0.9982  1.0799
  1.0799  0.8654  0.8654  0.7254  0.7254  0.7595  0.5026  0.5026  0.5772  0.5772
  0.4065  0.4065  0.2638  0.2818  0.2818  0.3986  0.3986  0.4586  0.4586  0.3421
  0.4300  0.3912  0.3912  0.3991  0.3991

  free energy =  -0.143442410937E+04  energy without entropy=  -0.143439349178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2309(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0664
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4145: real time    2.4148
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4873: real time    2.5091

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4002075E-04  (-0.7911595E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.7098809 magnetization 

  free energy =  -0.143442414940E+04  energy without entropy=  -0.143439337879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5648: real time    0.5650
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17483.05588-16845.60721-16972.86733    60.46367  -263.18473  -191.01228
  Hartree  2311.64193  2886.17394  2728.62030    30.99563  -264.32823  -161.99737
  E(xc)   -3993.32004 -3990.89023 -3990.67238     1.15119    -1.07973    -1.59216
  Local    2882.22931  1664.94144  1951.70186   -97.40853   534.12351   365.74611
  n-local -2680.66812 -2680.66812 -2680.66812     0.00000     0.00000     0.00000
  augment  1408.57354  1408.57354  1408.57354     0.00000     0.00000     0.00000
  Kinetic 10509.15775 10501.89607 10508.29240     3.89721    -8.02761    -5.93664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.07298   -31.21204   -22.65120    -0.90084    -2.49678     5.20767
  in kB     -14.96937   -22.17173   -16.09047    -0.63992    -1.77361     3.69931
  external pressure =      -17.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.90 kB
  Total+kin.     0.458       1.713       0.517      -0.041      -0.314       2.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.42414940 eV

  energy  without entropy=    -1434.39337879  energy(sigma->0) =    -1434.41389253
 
 d Force =-0.1498048E+00[-0.290E+00,-0.980E-02]  d Energy =-0.1497817E+00-0.231E-04
 d Force =-0.2173373E+01[-0.444E+01, 0.941E-01]  d Ewald  =-0.2173872E+01 0.500E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.424149  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.025462 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5292: real time    0.5946
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4651.88       4572.00

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6976: real time   17.1357


--------------------------------------- Iteration   2310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0623
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7483: real time    3.7486
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8770: real time    3.9014

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1676653E+00  (-0.5740468E-02)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7130398 magnetization 

  free energy =  -0.143425644407E+04  energy without entropy=  -0.143423472166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0662
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6446: real time    3.6449
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7831: real time    3.8060

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9398761E-02  (-0.1027139E-01)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7110161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.1582  2.1101  2.1101  1.8112  1.7153  1.2832  1.2832  1.1567  1.0922  1.0922
  0.9606  0.7880  0.7880  0.8663  0.7325  0.7325  0.6581  0.6581  0.4802  0.4802
  0.5403  0.5403  0.2639  0.2827  0.2827  0.4209  0.4209  0.3945  0.3945  0.4773
  0.4773  0.3400  0.3729  0.3729  0.4265  0.4020  0.4020

  free energy =  -0.143426584284E+04  energy without entropy=  -0.143424382005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0635
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5032: real time    3.5036
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6434: real time    3.6626

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4177156E-03  (-0.5949811E-03)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7128996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.1668  2.1234  2.1234  1.8085  1.7151  1.3524  1.3524  1.1831  1.0970  1.0970
  0.9649  0.7809  0.7809  0.8587  0.7163  0.7163  0.7029  0.7029  0.4401  0.4401
  0.5650  0.5650  0.3930  0.3930  0.2642  0.2776  0.2776  0.4577  0.4577  0.4674
  0.4674  0.4037  0.4037  0.4210  0.3735  0.3735  0.3909  0.3466

  free energy =  -0.143426626055E+04  energy without entropy=  -0.143424435058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2310(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0642
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2702: real time    2.2704
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3342: real time    2.3630

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2068734E-04  (-0.7197112E-04)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7128996 magnetization 

  free energy =  -0.143426628124E+04  energy without entropy=  -0.143424430723E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5661: real time    0.5664
    STRESS:  cpu time    0.2073: real time    0.2073
    FORCOR:  cpu time    0.0670: real time    0.0672
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17479.38757-16850.48608-16969.19624    65.47041  -248.69386  -191.76168
  Hartree  2313.64150  2884.17399  2731.25502    37.65884  -256.17672  -160.60384
  E(xc)   -3993.46996 -3990.83116 -3990.97185     1.17150    -0.92446    -1.34383
  Local    2877.19010  1671.98443  1945.90478  -109.89834   511.61612   364.31872
  n-local -2680.42917 -2680.42917 -2680.42917     0.00000     0.00000     0.00000
  augment  1408.46998  1408.46998  1408.46998     0.00000     0.00000     0.00000
  Kinetic 10509.37925 10502.12520 10508.62679     4.44915    -8.81714    -5.57640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.23736   -30.62430   -21.97218    -1.14844    -2.99606     5.03297
  in kB     -14.37577   -21.75422   -15.60812    -0.81580    -2.12827     3.57521
  external pressure =      -17.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.39 kB
  Total+kin.     0.989       2.015       1.171      -0.049      -0.609       2.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26628124 eV

  energy  without entropy=    -1434.24430723  energy(sigma->0) =    -1434.25895657
 
 d Force =-0.1576267E+00[-0.297E+00,-0.180E-01]  d Energy =-0.1578682E+00 0.241E-03
 d Force =-0.2460602E+01[-0.471E+01,-0.212E+00]  d Ewald  =-0.2460950E+01 0.349E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.266281  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.867594 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5288: real time    0.5956
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4649.34       4571.02

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6158: real time   15.8515


--------------------------------------- Iteration   2311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0635
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7787: real time    3.7790
       DOS:  cpu time    0.0020: real time    0.6976
    CHARGE:  cpu time    0.0577: real time    0.0765
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9057: real time    4.6458

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1739261E+00  (-0.6169953E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.7170399 magnetization 

  free energy =  -0.143409233446E+04  energy without entropy=  -0.143407563854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0748: real time    0.1253
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6374: real time    3.6377
       DOS:  cpu time    0.0020: real time    0.3613
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8073: real time    4.2177

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9850867E-02  (-0.1078829E-01)
 number of electron     895.9999733 magnetization 
 augmentation part      199.7106717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.1736  2.1736  1.9587  1.7135  1.6149  1.3998  1.3998  1.1489  1.0501  1.0501
  0.8702  0.8702  0.6787  0.6787  0.7502  0.5235  0.5235  0.6364  0.6364  0.2500
  0.4834  0.4834  0.4302  0.4302  0.3904  0.3904  0.2847  0.3205  0.3205  0.3763
  0.3763  0.4112  0.4112  0.4361  0.4361

  free energy =  -0.143410218532E+04  energy without entropy=  -0.143408570047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0878
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4891: real time    3.4894
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0601
    MIXING:  cpu time    0.0072: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6170: real time    3.6735

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3686501E-03  (-0.6482092E-03)
 number of electron     895.9999733 magnetization 
 augmentation part      199.7133118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.1481  2.1481  2.0730  1.6441  1.6441  1.4402  1.4402  1.1609  1.0789  1.0789
  0.8718  0.8718  0.6679  0.6679  0.7553  0.5550  0.5550  0.6432  0.6432  0.4434
  0.4434  0.2485  0.4457  0.4457  0.3995  0.3995  0.4286  0.4286  0.2859  0.3210
  0.3210  0.3743  0.3743  0.3655  0.4371  0.4227

  free energy =  -0.143410255397E+04  energy without entropy=  -0.143408604958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2311(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0715
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3941: real time    2.3944
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4594: real time    2.4934

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2528571E-04  (-0.7470501E-04)
 number of electron     895.9999733 magnetization 
 augmentation part      199.7133118 magnetization 

  free energy =  -0.143410257926E+04  energy without entropy=  -0.143408603171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0370
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17474.28233-16857.05268-16965.06696    69.14618  -235.49631  -193.16071
  Hartree  2316.44299  2880.97897  2733.85544    43.17545  -248.95312  -158.80385
  E(xc)   -3993.61707 -3990.75881 -3991.27026     1.18174    -0.75472    -1.07585
  Local    2869.66867  1681.71755  1939.54633  -119.87067   491.44726   362.78299
  n-local -2680.12666 -2680.12666 -2680.12666     0.00000     0.00000     0.00000
  augment  1408.32553  1408.32553  1408.32553     0.00000     0.00000     0.00000
  Kinetic 10509.68284 10502.28898 10508.87221     4.95335    -9.67798    -5.11683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.53751   -30.25859   -21.49585    -1.41394    -3.43487     4.62575
  in kB     -13.87863   -21.49443   -15.26975    -1.00440    -2.43999     3.28594
  external pressure =      -16.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.76 kB
  Total+kin.     1.438       2.126       1.702      -0.082      -0.865       1.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.10257926 eV

  energy  without entropy=    -1434.08603171  energy(sigma->0) =    -1434.09706341
 
 d Force =-0.1632607E+00[-0.303E+00,-0.238E-01]  d Energy =-0.1637020E+00 0.441E-03
 d Force =-0.2667395E+01[-0.490E+01,-0.437E+00]  d Ewald  =-0.2667615E+01 0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.102579  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.703892 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5311: real time    0.6040
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4651.45       4568.91

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7348: real time   17.1280


--------------------------------------- Iteration   2312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0682
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8033: real time    3.8036
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9301: real time    3.9612

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1781576E+00  (-0.7443744E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7134000 magnetization 

  free energy =  -0.143392439638E+04  energy without entropy=  -0.143391075630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0715
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5619: real time    3.5622
       DOS:  cpu time    0.0019: real time    0.0053
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6901: real time    3.7320

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1055315E-01  (-0.1137667E-01)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7141100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.1576  2.1576  2.0054  1.6517  1.6517  1.5412  1.5412  1.1796  1.1005  1.1005
  0.7925  0.7925  0.9044  0.9044  0.7784  0.6949  0.6949  0.5690  0.5690  0.4814
  0.4814  0.4943  0.4943  0.5094  0.2467  0.4179  0.4179  0.3811  0.3811  0.2842
  0.4335  0.4182  0.3943  0.3943  0.3218  0.3423  0.3423  0.3506

  free energy =  -0.143393494953E+04  energy without entropy=  -0.143392115027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0914
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4891: real time    3.4894
       DOS:  cpu time    0.0020: real time    0.0046
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6174: real time    3.6785

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4455714E-03  (-0.6812762E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7145563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.1563  2.1563  1.9063  1.7485  1.7154  1.5304  1.5304  1.1350  1.1139  1.1139
  0.9254  0.9254  0.8012  0.8012  0.7604  0.7366  0.7366  0.6414  0.6414  0.5159
  0.5159  0.2462  0.4686  0.4686  0.3832  0.3832  0.4362  0.4362  0.4664  0.2853
  0.3792  0.3792  0.3759  0.3759  0.4011  0.4011  0.3236  0.3236  0.3551

  free energy =  -0.143393539510E+04  energy without entropy=  -0.143392161801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2312(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.0854
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    2.4577: real time    2.4580
       DOS:  cpu time    0.0020: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    2.5170: real time    2.5741

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3297957E-04  (-0.8314280E-04)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7145563 magnetization 

  free energy =  -0.143393542808E+04  energy without entropy=  -0.143392167753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17467.75598-16865.29585-16960.56837    71.55064  -223.71661  -195.07151
  Hartree  2320.45064  2876.72298  2736.47115    47.43252  -242.75389  -156.68296
  E(xc)   -3993.73591 -3990.65510 -3991.54299     1.18402    -0.57882    -0.78694
  Local    2859.50043  1694.26783  1932.93480  -127.23102   473.81790   361.18274
  n-local -2679.76586 -2679.76586 -2679.76586     0.00000     0.00000     0.00000
  augment  1408.23644  1408.23644  1408.23644     0.00000     0.00000     0.00000
  Kinetic 10510.04160 10502.40263 10509.00952     5.37958   -10.56404    -4.57912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.66012   -29.71842   -20.85680    -1.68426    -3.79546     4.06222
  in kB     -13.25537   -21.11073   -14.81580    -1.19643    -2.69614     2.88563
  external pressure =      -16.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.24 kB
  Total+kin.     2.033       2.327       2.364      -0.135      -1.071       1.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.93542808 eV

  energy  without entropy=    -1433.92167753  energy(sigma->0) =    -1433.93084456
 
 d Force =-0.1669602E+00[-0.306E+00,-0.277E-01]  d Energy =-0.1671512E+00 0.191E-03
 d Force =-0.2781603E+01[-0.499E+01,-0.571E+00]  d Ewald  =-0.2781666E+01 0.632E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0986: real time    1.1987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.935428  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.536741 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5733: real time    3.3374
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4656.94       4567.50

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7527: real time   19.9340


--------------------------------------- Iteration   2313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7810: real time    3.7813
       DOS:  cpu time    0.0019: real time    0.0054
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9072: real time    3.9390

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1812321E+00  (-0.9260478E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7202743 magnetization 

  free energy =  -0.143375416303E+04  energy without entropy=  -0.143374154080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1539
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5754: real time    3.5757
       DOS:  cpu time    0.0019: real time    0.0048
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7025: real time    3.8257

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1209957E-01  (-0.1276787E-01)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7173233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.1757  2.0659  1.8757  1.8757  1.5800  1.4911  1.4911  1.0879  1.0879  0.9888
  0.9888  0.8940  0.8940  0.7355  0.7355  0.5717  0.5717  0.6414  0.5237  0.5237
  0.4477  0.4477  0.2580  0.2580  0.3932  0.3932  0.4758  0.3035  0.4065  0.4065
  0.3593  0.3593  0.3434  0.4008  0.4008  0.4229

  free energy =  -0.143376626259E+04  energy without entropy=  -0.143375383233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.1045
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4718: real time    3.4722
       DOS:  cpu time    0.0019: real time    0.0064
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5986: real time    3.6744

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5408359E-03  (-0.6998791E-03)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7173847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.1732  2.1732  1.8699  1.8699  1.5493  1.5127  1.5127  1.0882  1.0882  0.9805
  0.9805  0.9225  0.9225  0.7479  0.7479  0.5711  0.5711  0.6650  0.4419  0.4419
  0.5479  0.5479  0.4096  0.4096  0.2576  0.2576  0.4753  0.4294  0.4294  0.3787
  0.3787  0.3267  0.3267  0.3025  0.4076  0.4076  0.3785

  free energy =  -0.143376680343E+04  energy without entropy=  -0.143375422212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2313(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0776
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.5158: real time    2.5161
       DOS:  cpu time    0.0019: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    2.5768: real time    2.6257

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.5459271E-04  (-0.8220530E-04)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7173847 magnetization 

  free energy =  -0.143376685802E+04  energy without entropy=  -0.143375432977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17459.82364-16875.18334-16955.81914    72.75341  -213.45734  -197.35160
  Hartree  2326.07984  2871.28151  2738.98422    50.89981  -237.91623  -154.54966
  E(xc)   -3993.82646 -3990.52076 -3991.79402     1.17783    -0.39928    -0.47995
  Local    2846.29899  1709.73723  1926.29095  -132.52758   459.14293   359.72710
  n-local -2679.36834 -2679.36834 -2679.36834     0.00000     0.00000     0.00000
  augment  1408.18482  1408.18482  1408.18482     0.00000     0.00000     0.00000
  Kinetic 10510.42045 10502.42302 10509.06449     5.74919   -11.45227    -3.99201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.66581   -29.07735   -20.08849    -1.94733    -4.08219     3.35389
  in kB     -12.54905   -20.65533   -14.27002    -1.38330    -2.89982     2.38246
  external pressure =      -15.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.81 kB
  Total+kin.     2.734       2.568       3.128      -0.203      -1.229       0.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76685802 eV

  energy  without entropy=    -1433.75432977  energy(sigma->0) =    -1433.76268194
 
 d Force =-0.1683822E+00[-0.307E+00,-0.296E-01]  d Energy =-0.1685701E+00 0.188E-03
 d Force =-0.2793844E+01[-0.499E+01,-0.602E+00]  d Ewald  =-0.2793773E+01-0.710E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0985: real time    1.2775


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.766858  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.368171 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5742: real time    3.1689
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4653.56       4559.91

    ORTHCH:  cpu time    0.2545: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7853: real time   20.0052


--------------------------------------- Iteration   2314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0720
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8668: real time    3.8671
       DOS:  cpu time    0.0019: real time    0.0060
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9940: real time    4.0325

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1809431E+00  (-0.9641006E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7212965 magnetization 

  free energy =  -0.143358586029E+04  energy without entropy=  -0.143357398541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.1184
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5784: real time    3.5787
       DOS:  cpu time    0.0019: real time    0.0071
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7064: real time    3.7964

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1256843E-01  (-0.1321767E-01)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7181379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1624  2.1624  1.8560  1.8560  1.6122  1.5021  1.5021  1.1267  1.1267  1.1421
  1.0192  1.0192  0.7583  0.7583  0.7838  0.7490  0.7490  0.5702  0.5702  0.5492
  0.5492  0.6044  0.3937  0.3937  0.2562  0.2562  0.4448  0.4448  0.3089  0.3089
  0.3836  0.3836  0.4804  0.4610  0.3357  0.4028  0.4028  0.3872  0.3872

  free energy =  -0.143359842871E+04  energy without entropy=  -0.143358642140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0931
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4866: real time    3.4869
       DOS:  cpu time    0.0019: real time    0.0048
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6150: real time    3.6772

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5673360E-03  (-0.7288852E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7178148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2223  2.0219  1.6123  1.5711  1.5711  1.4032  1.3704  1.0886  1.0886  0.9225
  0.9225  0.7421  0.7421  0.9044  0.6888  0.6435  0.6435  0.5579  0.5579  0.5111
  0.5111  0.3839  0.3839  0.5237  0.4099  0.4099  0.4797  0.4565  0.3655  0.3655
  0.2611  0.2908  0.2908  0.2810  0.3517

  free energy =  -0.143359899605E+04  energy without entropy=  -0.143358690957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2314(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0946
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.5793: real time    2.5797
       DOS:  cpu time    0.0020: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.6417: real time    2.7036

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.5364227E-04  (-0.9937313E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7178148 magnetization 

  free energy =  -0.143359904969E+04  energy without entropy=  -0.143358696514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17450.50125-16886.65955-16950.96623    72.83199  -204.79372  -199.85976
  Hartree  2332.34159  2864.82455  2741.32091    53.00568  -234.01807  -151.92053
  E(xc)   -3993.89788 -3990.37678 -3992.02958     1.15849    -0.21715    -0.15932
  Local    2830.91830  1727.63396  1919.65108  -135.24062   447.02080   357.78969
  n-local -2678.96236 -2678.96236 -2678.96236     0.00000     0.00000     0.00000
  augment  1408.12220  1408.12220  1408.12220     0.00000     0.00000     0.00000
  Kinetic 10510.82963 10502.40592 10509.01839     6.06811   -12.31747    -3.34678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.78123   -28.64354   -19.47705    -2.17635    -4.32561     2.50330
  in kB     -11.92069   -20.34717   -13.83569    -1.54599    -3.07274     1.77824
  external pressure =      -15.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.27 kB
  Total+kin.     3.382       2.632       3.787      -0.273      -1.360       0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.59904969 eV

  energy  without entropy=    -1433.58696514  energy(sigma->0) =    -1433.59502151
 
 d Force =-0.1676735E+00[-0.306E+00,-0.291E-01]  d Energy =-0.1678083E+00 0.135E-03
 d Force =-0.2699774E+01[-0.487E+01,-0.527E+00]  d Ewald  =-0.2699554E+01-0.221E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1426


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.599050  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.200362 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5375: real time    0.6543
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4657.08       4558.50

    ORTHCH:  cpu time    0.2628: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.9217: real time   16.4570


--------------------------------------- Iteration   2315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0768
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8371: real time    3.8375
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9679: real time    4.0035

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1788684E+00  (-0.8550506E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7188855 magnetization 

  free energy =  -0.143342012766E+04  energy without entropy=  -0.143340804369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5375: real time    3.5378
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6768: real time    3.7036

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1261442E-01  (-0.1329828E-01)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7172445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.2174  2.0628  1.5944  1.5944  1.5266  1.5266  1.4157  1.0802  1.0802  1.0787
  1.0787  0.7396  0.7396  0.8323  0.8323  0.7320  0.5669  0.5669  0.6326  0.6326
  0.6259  0.5086  0.5086  0.3927  0.3927  0.2612  0.2995  0.2995  0.4157  0.4157
  0.2834  0.3662  0.3662  0.3319  0.3719  0.4649  0.4314

  free energy =  -0.143343274208E+04  energy without entropy=  -0.143342066670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0991
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5439: real time    3.5443
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6767: real time    3.7374

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5978927E-03  (-0.7436141E-03)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7164953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.2222  2.0922  1.5733  1.5733  1.5278  1.5105  1.5105  1.1783  1.1783  1.0373
  1.0373  0.7226  0.7226  0.8086  0.8086  0.7581  0.7581  0.6538  0.6538  0.4864
  0.4864  0.5118  0.5118  0.5473  0.2371  0.3921  0.3921  0.3021  0.3021  0.4180
  0.4180  0.2884  0.4729  0.3583  0.3583  0.3377  0.3704  0.4388

  free energy =  -0.143343333997E+04  energy without entropy=  -0.143342127970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2315(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4010: real time    2.4013
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4643: real time    2.4971

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5088537E-04  (-0.8580370E-04)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7164953 magnetization 

  free energy =  -0.143343339086E+04  energy without entropy=  -0.143342137944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17439.80882-16899.64175-16946.18127    71.86364  -197.77135  -202.45772
  Hartree  2339.99684  2857.51848  2743.27648    54.30302  -231.40526  -149.06625
  E(xc)   -3993.95664 -3990.22754 -3992.24862     1.12726    -0.03396     0.17227
  Local    2812.74038  1747.84579  1913.49539  -136.02082   437.83174   355.59215
  n-local -2678.56119 -2678.56119 -2678.56119     0.00000     0.00000     0.00000
  augment  1408.03593  1408.03593  1408.03593     0.00000     0.00000     0.00000
  Kinetic 10511.25129 10502.35609 10508.83584     6.32568   -13.13813    -2.68071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.93368   -28.30566   -18.97892    -2.40122    -4.51695     1.55974
  in kB     -11.31862   -20.10716   -13.48183    -1.70572    -3.20865     1.10798
  external pressure =      -14.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.67 kB
  Total+kin.     4.032       2.600       4.366      -0.368      -1.457      -0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.43339086 eV

  energy  without entropy=    -1433.42137944  energy(sigma->0) =    -1433.42938705
 
 d Force =-0.1656658E+00[-0.305E+00,-0.268E-01]  d Energy =-0.1656588E+00-0.698E-05
 d Force =-0.2495159E+01[-0.465E+01,-0.339E+00]  d Ewald  =-0.2494856E+01-0.304E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1402


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.433391  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.034703 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5301: real time    0.7040
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4657.78       4559.34

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7361: real time   16.1855


--------------------------------------- Iteration   2316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0704
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7658: real time    3.7661
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8963: real time    3.9265

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1739756E+00  (-0.6446038E-02)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7171750 magnetization 

  free energy =  -0.143325936439E+04  energy without entropy=  -0.143324688198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0805
    SETDIJ:  cpu time    0.0251: real time    0.0268
     EDDAV:  cpu time    3.5866: real time    3.5869
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7290: real time    3.7623

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1109866E-01  (-0.1177617E-01)
 number of electron     896.0000051 magnetization 
 augmentation part      199.7150119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.2593  2.0001  1.6729  1.6729  1.5272  1.3110  1.3110  1.2315  1.2315  0.9502
  0.9502  0.7295  0.7295  0.7120  0.7120  0.6905  0.5024  0.5024  0.5558  0.5558
  0.5392  0.4179  0.4179  0.3188  0.3188  0.2933  0.2933  0.2926  0.4409  0.4409
  0.4069  0.4069  0.3364  0.3616  0.4185

  free energy =  -0.143327046305E+04  energy without entropy=  -0.143325790256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0798
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4429: real time    3.4453
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5865: real time    3.6186

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5093423E-03  (-0.6533489E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.7151254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.2401  1.9945  1.7023  1.7023  1.5265  1.2572  1.2572  1.3045  1.3045  0.9664
  0.9664  0.7299  0.7299  0.7050  0.7050  0.5891  0.5891  0.6334  0.6334  0.4709
  0.4709  0.4121  0.4121  0.2876  0.2876  0.3163  0.3163  0.2902  0.4360  0.4360
  0.4180  0.4180  0.3683  0.3683  0.4341  0.4188

  free energy =  -0.143327097239E+04  energy without entropy=  -0.143325838863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2316(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0722
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.5261: real time    2.5264
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5915: real time    2.6365

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.5028070E-04  (-0.7791493E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.7151254 magnetization 

  free energy =  -0.143327102267E+04  energy without entropy=  -0.143325849463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17427.77599-16914.02035-16941.65612    69.92277  -192.40238  -205.01665
  Hartree  2348.75563  2848.99131  2744.55812    54.46189  -230.00058  -146.03469
  E(xc)   -3993.99842 -3990.06833 -3992.45036     1.08449     0.14538     0.51105
  Local    2792.00935  1770.55568  1908.19798  -134.58094   431.47087   353.12133
  n-local -2678.18158 -2678.18158 -2678.18158     0.00000     0.00000     0.00000
  augment  1407.93539  1407.93539  1407.93539     0.00000     0.00000     0.00000
  Kinetic 10511.69355 10502.30851 10508.60658     6.54181   -13.88874    -2.01840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.19355   -28.11085   -18.62149    -2.56999    -4.67545     0.56264
  in kB     -10.79286   -19.96878   -13.22793    -1.82561    -3.32125     0.39967
  external pressure =      -14.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.97 kB
  Total+kin.     4.635       2.442       4.841      -0.456      -1.534      -0.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.27102267 eV

  energy  without entropy=    -1433.25849463  energy(sigma->0) =    -1433.26684666
 
 d Force =-0.1624076E+00[-0.301E+00,-0.237E-01]  d Energy =-0.1623682E+00-0.394E-04
 d Force =-0.2179812E+01[-0.432E+01,-0.393E-01]  d Ewald  =-0.2179413E+01-0.398E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.271023  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.872335 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5425: real time    0.6198
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4661.30       4560.05

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7657: real time   16.0682


--------------------------------------- Iteration   2317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0708
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7863: real time    3.7868
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9165: real time    3.9476

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1675773E+00  (-0.4972587E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7163052 magnetization 

  free energy =  -0.143310339514E+04  energy without entropy=  -0.143308925167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0734
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5787: real time    3.5790
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7095: real time    3.7475

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9371340E-02  (-0.1005604E-01)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7106408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2174  2.0569  1.7200  1.7200  1.4653  1.4653  1.3603  1.1763  1.1763  1.0817
  1.0817  0.8749  0.8749  0.6736  0.6736  0.7183  0.7183  0.7074  0.4531  0.4531
  0.5550  0.5550  0.2943  0.2943  0.4086  0.4086  0.2872  0.3193  0.3193  0.3313
  0.4326  0.4326  0.4066  0.4066  0.4812  0.4636  0.4636  0.3806

  free energy =  -0.143311276648E+04  energy without entropy=  -0.143309852434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4347: real time    3.4350
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5661: real time    3.5999

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4051923E-03  (-0.5641049E-03)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7135920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1992  2.0721  1.7262  1.7262  1.4734  1.4734  1.3448  1.2256  1.2256  1.0456
  1.0456  0.9039  0.9039  0.7188  0.7188  0.7828  0.5323  0.5323  0.6471  0.6471
  0.4170  0.4170  0.6149  0.2918  0.2918  0.2864  0.3204  0.3204  0.3210  0.4705
  0.4705  0.4285  0.4285  0.3825  0.4016  0.4016  0.4666  0.4666  0.4389

  free energy =  -0.143311317167E+04  energy without entropy=  -0.143309898272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2317(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0855
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3547: real time    2.3550
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4179: real time    2.4676

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1449699E-04  (-0.6501020E-04)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7135920 magnetization 

  free energy =  -0.143311318617E+04  energy without entropy=  -0.143309903303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17414.44329-16929.65742-16937.59682    67.07851  -188.66180  -207.41840
  Hartree  2358.76613  2839.75352  2745.37412    53.81176  -229.70063  -142.79360
  E(xc)   -3994.01608 -3989.89871 -3992.62420     1.03553     0.32031     0.85026
  Local    2768.83268  1795.27977  1903.93426  -131.31074   427.78583   350.26752
  n-local -2677.89906 -2677.89906 -2677.89906     0.00000     0.00000     0.00000
  augment  1407.84997  1407.84997  1407.84997     0.00000     0.00000     0.00000
  Kinetic 10512.13688 10502.27411 10508.31162     6.70779   -14.54771    -1.36499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.40425   -27.92929   -18.28158    -2.67716    -4.80400    -0.45921
  in kB     -10.23218   -19.83980   -12.98647    -1.90174    -3.41256    -0.32621
  external pressure =      -14.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.28 kB
  Total+kin.     5.303       2.253       5.296      -0.534      -1.591      -1.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.11318617 eV

  energy  without entropy=    -1433.09903303  energy(sigma->0) =    -1433.10846846
 
 d Force =-0.1575918E+00[-0.296E+00,-0.191E-01]  d Energy =-0.1578365E+00 0.245E-03
 d Force =-0.1755973E+01[-0.388E+01, 0.371E+00]  d Ewald  =-0.1755503E+01-0.471E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.113186  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.714499 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5367: real time    0.6089
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4658.48       4563.70

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5777: real time   15.8947


--------------------------------------- Iteration   2318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0695
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7755: real time    3.7759
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9052: real time    3.9352

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1628675E+00  (-0.6953508E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7148611 magnetization 

  free energy =  -0.143295030421E+04  energy without entropy=  -0.143293307110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0741
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5909: real time    3.5912
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7211: real time    3.7586

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1082761E-01  (-0.1150665E-01)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7117884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2197  2.1462  1.6400  1.6400  1.4578  1.4578  1.4108  1.4108  1.1213  1.1213
  0.8934  0.8934  0.7765  0.7765  0.7602  0.5752  0.5752  0.6189  0.4847  0.4847
  0.3811  0.3811  0.3016  0.3016  0.2826  0.3077  0.3077  0.4915  0.4218  0.4218
  0.4404  0.4404  0.3422  0.3871  0.3871  0.3890

  free energy =  -0.143296113182E+04  energy without entropy=  -0.143294385438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4917: real time    3.4920
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6310: real time    3.6537

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4709437E-03  (-0.6159256E-03)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7127181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1902  2.1902  1.6316  1.6316  1.5225  1.5225  1.4155  1.4155  1.0980  1.0980
  0.9603  0.9603  0.7488  0.7488  0.7311  0.7311  0.6212  0.6212  0.5260  0.5260
  0.2917  0.2917  0.3731  0.3731  0.2854  0.3262  0.3262  0.3924  0.3924  0.4668
  0.4668  0.4482  0.3976  0.3976  0.3561  0.3982  0.3982

  free energy =  -0.143296160276E+04  energy without entropy=  -0.143294434981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2318(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4737: real time    2.4740
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5472: real time    2.5728

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.5686484E-04  (-0.7271035E-04)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7127181 magnetization 

  free energy =  -0.143296165963E+04  energy without entropy=  -0.143294443135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17399.86917-16946.38343-16934.21723    63.39018  -186.49091  -209.56095
  Hartree  2369.18678  2829.74823  2745.99931    52.05126  -230.41517  -139.28245
  E(xc)   -3994.00460 -3989.71677 -3992.76307     0.98016     0.48963     1.18594
  Local    2744.02579  1821.80580  1900.52478  -125.93908   426.55053   346.86734
  n-local -2677.67991 -2677.67991 -2677.67991     0.00000     0.00000     0.00000
  augment  1407.78935  1407.78935  1407.78935     0.00000     0.00000     0.00000
  Kinetic 10512.57430 10502.29550 10508.01731     6.81862   -15.08513    -0.75687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.60894   -27.77271   -17.96094    -2.69887    -4.95105    -1.54700
  in kB      -9.66722   -19.72857   -12.75870    -1.91716    -3.51702    -1.09892
  external pressure =      -14.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.59 kB
  Total+kin.     6.006       2.031       5.724      -0.587      -1.661      -1.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.96165963 eV

  energy  without entropy=    -1432.94443135  energy(sigma->0) =    -1432.95591687
 
 d Force =-0.1512690E+00[-0.290E+00,-0.129E-01]  d Energy =-0.1515265E+00 0.258E-03
 d Force =-0.1228127E+01[-0.334E+01, 0.888E+00]  d Ewald  =-0.1227646E+01-0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.961660  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.562972 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5233: real time    0.6046
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4658.91       4564.69

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7527: real time   16.0412


--------------------------------------- Iteration   2319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7798: real time    3.7801
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.9088: real time    3.9388

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1546402E+00  (-0.8345248E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7152529 magnetization 

  free energy =  -0.143280696257E+04  energy without entropy=  -0.143278495626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6147: real time    3.6151
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0610
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7453: real time    3.7872

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1121425E-01  (-0.1186109E-01)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7120002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2090  2.2090  1.6988  1.6988  1.4612  1.4612  1.4519  1.4519  1.2368  1.2368
  1.1043  1.1043  0.7869  0.7869  0.8003  0.8003  0.5579  0.5579  0.5422  0.5422
  0.5787  0.5787  0.3820  0.3820  0.2913  0.2913  0.2807  0.4222  0.4222  0.4825
  0.3330  0.3330  0.3208  0.4454  0.4454  0.3961  0.3961  0.3625  0.3920

  free energy =  -0.143281817682E+04  energy without entropy=  -0.143279622364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0722
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4575: real time    3.4581
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5977: real time    3.6248

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4887470E-03  (-0.6211494E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7127838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.0763  2.0763  1.6732  1.6732  1.6030  1.3474  1.3474  1.1132  1.1132  1.2155
  0.9519  0.9519  0.8908  0.5851  0.5851  0.6282  0.6282  0.4902  0.4902  0.3895
  0.3895  0.4552  0.4552  0.4769  0.4769  0.2935  0.2935  0.3955  0.3955  0.4159
  0.3216  0.3216  0.3221  0.3568  0.3568

  free energy =  -0.143281866557E+04  energy without entropy=  -0.143279679763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2319(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4026: real time    2.4028
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4668: real time    2.5001

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3944270E-04  (-0.7787109E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7127838 magnetization 

  free energy =  -0.143281870501E+04  energy without entropy=  -0.143279671462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5686: real time    0.5689
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.13106-16964.00364-16931.73252    58.90657  -185.79671  -211.35875
  Hartree  2380.89710  2819.03132  2745.25019    49.25097  -232.03174  -135.72771
  E(xc)   -3993.97303 -3989.52853 -3992.87567     0.91984     0.65004     1.51140
  Local    2716.81852  1849.94139  1899.39767  -118.61141   427.55604   343.13863
  n-local -2677.57653 -2677.57653 -2677.57653     0.00000     0.00000     0.00000
  augment  1407.73622  1407.73622  1407.73622     0.00000     0.00000     0.00000
  Kinetic 10512.97889 10502.34115 10507.73440     6.88343   -15.46517    -0.21356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.88137   -27.69011   -17.69772    -2.65060    -5.08754    -2.65000
  in kB      -9.15039   -19.66989   -12.57172    -1.88288    -3.61398    -1.88245
  external pressure =      -13.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.84 kB
  Total+kin.     6.689       1.743       6.096      -0.626      -1.722      -2.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.81870501 eV

  energy  without entropy=    -1432.79671462  energy(sigma->0) =    -1432.81137488
 
 d Force =-0.1426380E+00[-0.280E+00,-0.505E-02]  d Energy =-0.1429546E+00 0.317E-03
 d Force =-0.6030100E+00[-0.271E+01, 0.150E+01]  d Ewald  =-0.6025300E+00-0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.818705  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.420018 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5444: real time    0.6170
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4655.95       4566.94

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7102: real time   15.9909


--------------------------------------- Iteration   2320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0752
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7368: real time    3.7372
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8646: real time    3.9010

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1416085E+00  (-0.5745274E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7137492 magnetization 

  free energy =  -0.143267705704E+04  energy without entropy=  -0.143264982895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0895
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6103: real time    3.6107
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7947

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9577056E-02  (-0.1025067E-01)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7114630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.2366  2.0727  1.6368  1.6368  1.5297  1.5297  1.3620  1.3620  1.0666  1.0666
  0.9661  0.9661  0.7879  0.7879  0.7676  0.7676  0.4894  0.4894  0.4065  0.4065
  0.2851  0.2851  0.4647  0.4647  0.5550  0.3030  0.3189  0.3189  0.3927  0.3927
  0.3588  0.3846  0.4480  0.4480  0.4677  0.4677  0.4656

  free energy =  -0.143268663409E+04  energy without entropy=  -0.143265908363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3463: real time    3.3466
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4861: real time    3.5115

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4295506E-03  (-0.5535915E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7114902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.1222  2.1222  1.6306  1.6306  1.5885  1.5885  1.3738  1.3738  1.1260  1.1260
  0.9104  0.9104  0.8782  0.8782  0.7861  0.7861  0.5349  0.5349  0.4095  0.4095
  0.5463  0.5463  0.4621  0.4621  0.2861  0.2861  0.3754  0.3754  0.4073  0.4073
  0.4365  0.4365  0.4387  0.3142  0.3212  0.3212  0.3825  0.3633

  free energy =  -0.143268706364E+04  energy without entropy=  -0.143265987602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2320(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3563: real time    2.3566
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4284: real time    2.4580

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3870486E-04  (-0.7077241E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7114902 magnetization 

  free energy =  -0.143268710235E+04  energy without entropy=  -0.143265973176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.32678-16982.29799-16930.35345    53.66417  -186.45651  -212.74794
  Hartree  2392.99134  2808.05722  2744.00413    45.78689  -234.69230  -132.02364
  E(xc)   -3993.93213 -3989.34540 -3992.96541     0.86294     0.80725     1.82151
  Local    2688.24176  1878.98247  1899.79619  -109.74552   430.89958   338.95454
  n-local -2677.57940 -2677.57940 -2677.57940     0.00000     0.00000     0.00000
  augment  1407.66663  1407.66663  1407.66663     0.00000     0.00000     0.00000
  Kinetic 10513.32843 10502.40622 10507.42743     6.86215   -15.70203     0.28248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.24162   -27.74173   -17.63536    -2.56938    -5.14401    -3.71306
  in kB      -8.69594   -19.70656   -12.52742    -1.82518    -3.65409    -2.63760
  external pressure =      -13.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.00 kB
  Total+kin.     7.337       1.355       6.306      -0.676      -1.724      -2.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.68710235 eV

  energy  without entropy=    -1432.65973176  energy(sigma->0) =    -1432.67797882
 
 d Force =-0.1312098E+00[-0.268E+00, 0.590E-02]  d Energy =-0.1316027E+00 0.393E-03
 d Force = 0.1102902E+00[-0.199E+01, 0.221E+01]  d Ewald  = 0.1107516E+00-0.461E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.687102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.288415 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5280: real time    0.6163
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4656.80       4567.08

    ORTHCH:  cpu time    0.2527: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4795: real time   15.7845


--------------------------------------- Iteration   2321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0824
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8064: real time    3.8067
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9390: real time    3.9793

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1265682E+00  (-0.5716898E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7111397 magnetization 

  free energy =  -0.143256049549E+04  energy without entropy=  -0.143252831198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0732
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6116: real time    3.6119
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7439: real time    3.7809

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8989747E-02  (-0.9615330E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7075154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.0839  2.0839  1.7818  1.7818  1.4212  1.4212  1.3466  1.3466  1.1366  1.1366
  0.9285  0.9285  0.7450  0.7450  0.6030  0.6030  0.6191  0.5029  0.5029  0.3113
  0.3113  0.3900  0.3900  0.4104  0.4104  0.4585  0.4585  0.4395  0.4395  0.3121
  0.3121  0.3562  0.3562  0.3486  0.3321

  free energy =  -0.143256948524E+04  energy without entropy=  -0.143253732260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4211: real time    3.4214
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5504: real time    3.5830

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3999171E-03  (-0.5252108E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7091514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.0767  2.0767  1.7822  1.7822  1.4241  1.4241  1.3244  1.3244  1.1767  1.1767
  0.9279  0.9279  0.8357  0.6040  0.6040  0.6711  0.6711  0.5195  0.5195  0.3197
  0.3197  0.3679  0.3679  0.4150  0.4150  0.4734  0.4734  0.4830  0.4543  0.4543
  0.3111  0.3111  0.3438  0.3438  0.3375  0.3679

  free energy =  -0.143256988515E+04  energy without entropy=  -0.143253787988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2321(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0735
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2199: real time    2.2200
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2820: real time    2.3210

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3383146E-04  (-0.6064001E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7091514 magnetization 

  free energy =  -0.143256991899E+04  energy without entropy=  -0.143253792705E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.57943-17001.02274-16930.27678    47.69084  -188.32375  -213.68396
  Hartree  2406.11347  2796.24087  2742.02287    41.48136  -238.05133  -128.43240
  E(xc)   -3993.87534 -3989.16589 -3993.02888     0.80860     0.95722     2.11679
  Local    2657.68292  1909.26397  1902.12653   -99.19783   436.03282   334.57389
  n-local -2677.65527 -2677.65527 -2677.65527     0.00000     0.00000     0.00000
  augment  1407.58686  1407.58686  1407.58686     0.00000     0.00000     0.00000
  Kinetic 10513.62935 10502.50832 10507.14664     6.78799   -15.78234     0.69853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.72892   -27.87534   -17.70950    -2.42904    -5.16738    -4.72716
  in kB      -8.33173   -19.80148   -12.58009    -1.72549    -3.67069    -3.35798
  external pressure =      -13.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.07 kB
  Total+kin.     7.919       0.906       6.398      -0.716      -1.698      -2.947


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56991899 eV

  energy  without entropy=    -1432.53792705  energy(sigma->0) =    -1432.55925501
 
 d Force =-0.1169767E+00[-0.253E+00, 0.194E-01]  d Energy =-0.1171834E+00 0.207E-03
 d Force = 0.8999943E+00[-0.120E+01, 0.300E+01]  d Ewald  = 0.9003970E+00-0.403E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1452


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.569919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.171232 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5527: real time    0.6618
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4656.23       4568.62

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5042: real time   15.8837


--------------------------------------- Iteration   2322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0704
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7471: real time    3.7474
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8787: real time    3.9078

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1080360E+00  (-0.5114740E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7098512 magnetization 

  free energy =  -0.143246184919E+04  energy without entropy=  -0.143242683002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0738
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6356: real time    3.6359
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7674: real time    3.8056

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8136461E-02  (-0.8873212E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7076755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.0865  2.0865  1.7924  1.7924  1.4503  1.4503  1.2794  1.2794  1.3286  1.3286
  0.9370  0.9370  0.8037  0.7460  0.6723  0.6723  0.5970  0.5970  0.6586  0.4904
  0.4904  0.5028  0.5028  0.4825  0.3689  0.3689  0.4236  0.4236  0.3107  0.3107
  0.3219  0.3219  0.3124  0.3124  0.3988  0.3988  0.3560  0.3560

  free energy =  -0.143246998565E+04  energy without entropy=  -0.143243533715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3879: real time    3.3883
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5191: real time    3.5930

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3069927E-03  (-0.5258069E-03)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7074282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.0828  2.0828  1.8471  1.8471  1.5292  1.5292  1.3185  1.3185  1.2954  1.2954
  0.9660  0.9660  0.6913  0.6913  0.7557  0.6950  0.6950  0.5875  0.5875  0.5617
  0.5617  0.5012  0.5012  0.4409  0.4409  0.3671  0.3671  0.3034  0.3034  0.3131
  0.3131  0.3165  0.3165  0.4210  0.4210  0.3559  0.4030  0.4030  0.3793

  free energy =  -0.143247029264E+04  energy without entropy=  -0.143243519167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2322(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0727
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2478: real time    2.2480
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3126: real time    2.3487

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2166408E-04  (-0.6169231E-04)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7074282 magnetization 

  free energy =  -0.143247031431E+04  energy without entropy=  -0.143243534042E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.03107-17019.91830-16931.68175    41.00462  -191.23271  -214.14342
  Hartree  2419.72172  2784.11251  2738.74807    36.30017  -242.03671  -124.95117
  E(xc)   -3993.80355 -3988.99035 -3993.06355     0.75987     1.10169     2.38453
  Local    2625.88384  1940.06520  1907.15063   -86.95396   442.74137   329.96499
  n-local -2677.82340 -2677.82340 -2677.82340     0.00000     0.00000     0.00000
  augment  1407.50835  1407.50835  1407.50835     0.00000     0.00000     0.00000
  Kinetic 10513.84960 10502.60062 10506.89208     6.63611   -15.70918     1.07484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.32598   -28.07685   -17.90105    -2.25318    -5.13554    -5.67024
  in kB      -8.04551   -19.94462   -12.71616    -1.60056    -3.64807    -4.02790
  external pressure =      -13.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.08 kB
  Total+kin.     8.446       0.414       6.382      -0.760      -1.629      -3.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.47031431 eV

  energy  without entropy=    -1432.43534042  energy(sigma->0) =    -1432.45865634
 
 d Force =-0.9939515E-01[-0.235E+00, 0.359E-01]  d Energy =-0.9960468E-01 0.210E-03
 d Force = 0.1751887E+01[-0.348E+00, 0.385E+01]  d Ewald  = 0.1752196E+01-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1535


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.470314  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.071627 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5414: real time    0.7029
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4653.28       4566.66

    ORTHCH:  cpu time    0.2642: real time    0.2643
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4491: real time   15.9272


--------------------------------------- Iteration   2323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0938
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7502: real time    3.7505
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8804: real time    3.9338

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8777202E-01  (-0.4662007E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7076739 magnetization 

  free energy =  -0.143238252063E+04  energy without entropy=  -0.143234688562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0709
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6372: real time    3.6375
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8034

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8070702E-02  (-0.8691355E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7067125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.0096  2.0096  1.7347  1.7347  1.4479  1.4479  1.4212  1.1413  1.1413  0.9022
  0.9022  0.8349  0.8349  0.8022  0.5938  0.5938  0.6252  0.6252  0.4544  0.4544
  0.3516  0.3516  0.4592  0.4592  0.4728  0.4728  0.2755  0.3072  0.3072  0.3862
  0.3862  0.3269  0.3761  0.3761  0.3693  0.3693

  free energy =  -0.143239059133E+04  energy without entropy=  -0.143235509708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0718
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3774: real time    3.3777
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5072: real time    3.5432

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3406388E-03  (-0.4844415E-03)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7067030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.0102  2.0102  1.7859  1.6096  1.6096  1.4407  1.4407  1.1642  1.1642  0.9060
  0.9060  0.8615  0.8615  0.8085  0.6175  0.6175  0.6469  0.6469  0.5299  0.5299
  0.4541  0.4541  0.3718  0.3718  0.4812  0.3060  0.3060  0.4150  0.4150  0.2840
  0.3857  0.3857  0.3186  0.3255  0.3734  0.3720  0.3720

  free energy =  -0.143239093197E+04  energy without entropy=  -0.143235541085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2323(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0725
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1942: real time    2.1944
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2689: real time    2.2953

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3288894E-04  (-0.5849914E-04)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7067030 magnetization 

  free energy =  -0.143239096486E+04  energy without entropy=  -0.143235537982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.84287-17038.71122-16934.72498    33.61738  -195.00820  -214.12002
  Hartree  2433.52645  2772.08670  2734.55476    30.32341  -246.74725  -121.52562
  E(xc)   -3993.70712 -3988.81643 -3993.06081     0.72200     1.24185     2.62308
  Local    2593.30568  1970.68728  1914.66670   -73.10007   451.01224   325.07776
  n-local -2678.04898 -2678.04898 -2678.04898     0.00000     0.00000     0.00000
  augment  1407.44891  1407.44891  1407.44891     0.00000     0.00000     0.00000
  Kinetic 10513.99157 10502.70689 10506.66805     6.39095   -15.51794     1.41922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.95784   -28.27832   -18.12784    -2.04633    -5.01931    -6.52557
  in kB      -7.78399   -20.08774   -12.87726    -1.45363    -3.56551    -4.63549
  external pressure =      -13.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.07 kB
  Total+kin.     8.968      -0.068       6.314      -0.808      -1.497      -3.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.39096486 eV

  energy  without entropy=    -1432.35537982  energy(sigma->0) =    -1432.37910318
 
 d Force =-0.7906294E-01[-0.214E+00, 0.560E-01]  d Energy =-0.7934945E-01 0.287E-03
 d Force = 0.2647583E+01[ 0.544E+00, 0.475E+01]  d Ewald  = 0.2647792E+01-0.209E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1206


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.390965  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.992277 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5472: real time    0.6365
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36881.86 KBytes
  max/ min on nodes  :       4654.27       4564.83

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3964: real time   15.7351


--------------------------------------- Iteration   2324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7848: real time    3.7851
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9159: real time    3.9436

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6511715E-01  (-0.4737279E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7083695 magnetization 

  free energy =  -0.143232581482E+04  energy without entropy=  -0.143229169837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0932
    SETDIJ:  cpu time    0.0257: real time    0.0289
     EDDAV:  cpu time    3.6365: real time    3.6369
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7679: real time    3.8285

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7996810E-02  (-0.8694870E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7044643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  1.9882  1.9882  1.7738  1.7738  1.5831  1.4300  1.4300  1.2162  1.2162  0.9329
  0.9329  0.8710  0.8710  0.8172  0.8172  0.6351  0.6351  0.7695  0.5350  0.5350
  0.4559  0.4559  0.4534  0.4534  0.3442  0.3442  0.3045  0.3045  0.4723  0.4723
  0.4718  0.3995  0.3995  0.3148  0.3380  0.3380  0.3657  0.3797  0.3797

  free energy =  -0.143233381163E+04  energy without entropy=  -0.143229973922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4118: real time    3.4122
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5523: real time    3.5819

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3557414E-03  (-0.4771974E-03)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7056274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.0394  2.0394  1.8252  1.5725  1.5725  1.2935  1.2448  1.2448  1.1120  0.9363
  0.9363  0.8828  0.8828  0.6736  0.6736  0.7339  0.7339  0.5392  0.5392  0.4714
  0.4714  0.4230  0.4230  0.2746  0.3359  0.3359  0.3911  0.3911  0.4269  0.4007
  0.4007  0.3412  0.3555  0.3555  0.3943

  free energy =  -0.143233416737E+04  energy without entropy=  -0.143230015115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2324(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0754
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2352: real time    2.2355
       DOS:  cpu time    0.0021: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.2960: real time    2.3404

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4311276E-04  (-0.6071772E-04)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7056274 magnetization 

  free energy =  -0.143233421048E+04  energy without entropy=  -0.143230027490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.19140-17057.12461-16939.53335    25.53568  -199.47419  -213.62175
  Hartree  2447.51528  2759.74923  2729.41987    23.67183  -251.98482  -118.42065
  E(xc)   -3993.59690 -3988.65113 -3993.03276     0.69895     1.38229     2.82855
  Local    2560.07798  2001.29887  1924.77738   -57.77510   460.52622   320.20167
  n-local -2678.33106 -2678.33106 -2678.33106     0.00000     0.00000     0.00000
  augment  1407.39477  1407.39477  1407.39477     0.00000     0.00000     0.00000
  Kinetic 10514.03034 10502.79826 10506.48291     6.03702   -15.26780     1.74879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.73246   -28.49713   -18.45371    -1.83163    -4.81831    -7.26338
  in kB      -7.62389   -20.24317   -13.10874    -1.30111    -3.42273    -5.15960
  external pressure =      -13.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.00 kB
  Total+kin.     9.406      -0.550       6.146      -0.871      -1.302      -3.922


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.33421048 eV

  energy  without entropy=    -1432.30027490  energy(sigma->0) =    -1432.32289862
 
 d Force =-0.5641635E-01[-0.191E+00, 0.780E-01]  d Energy =-0.5675438E-01 0.338E-03
 d Force = 0.3569985E+01[ 0.146E+01, 0.568E+01]  d Ewald  = 0.3570078E+01-0.939E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.334210  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.935523 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5325: real time    0.6160
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36883.55 KBytes
  max/ min on nodes  :       4656.94       4566.66

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4843: real time   15.8503


--------------------------------------- Iteration   2325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0711
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7733: real time    3.7739
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0648: real time    0.0650
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9097: real time    3.9407

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4093026E-01  (-0.4607808E-02)
 number of electron     895.9999582 magnetization 
 augmentation part      199.7066028 magnetization 

  free energy =  -0.143229323711E+04  energy without entropy=  -0.143226221450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0797
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6060: real time    3.6064
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7362: real time    3.7800

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8565986E-02  (-0.9277654E-02)
 number of electron     895.9999582 magnetization 
 augmentation part      199.7019578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.0461  2.0461  1.8177  1.5796  1.5796  1.4293  1.2836  1.2836  1.0575  1.0575
  0.9722  0.8858  0.8858  0.7014  0.7014  0.7756  0.5696  0.5696  0.6485  0.5107
  0.5107  0.2717  0.4295  0.4295  0.3354  0.3354  0.4768  0.4768  0.4019  0.4019
  0.3437  0.3437  0.3770  0.3770  0.4152  0.4152  0.4013

  free energy =  -0.143230180309E+04  energy without entropy=  -0.143227066977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0740
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4967: real time    3.4970
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6269: real time    3.6655

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4363717E-03  (-0.5444828E-03)
 number of electron     895.9999583 magnetization 
 augmentation part      199.7038635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.0410  2.0410  1.7531  1.6596  1.6596  1.3451  1.3451  1.3643  1.0964  1.0964
  1.0846  0.8836  0.8836  0.7845  0.7845  0.5961  0.5961  0.7344  0.5070  0.5070
  0.6396  0.4236  0.4236  0.4643  0.4643  0.2781  0.3349  0.3349  0.3836  0.3836
  0.3419  0.3419  0.4450  0.4450  0.3714  0.3714  0.4070  0.4070

  free energy =  -0.143230223946E+04  energy without entropy=  -0.143227116356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2325(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0836
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2349: real time    2.2351
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3075: real time    2.3469

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4090640E-04  (-0.6292051E-04)
 number of electron     895.9999583 magnetization 
 augmentation part      199.7038635 magnetization 

  free energy =  -0.143230228037E+04  energy without entropy=  -0.143227121853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.26570-17074.88260-16946.19923    16.76726  -204.46157  -212.66819
  Hartree  2462.22987  2747.16022  2722.95845    16.66419  -257.60618  -115.62579
  E(xc)   -3993.47395 -3988.49856 -3992.98227     0.69183     1.51691     2.99702
  Local    2525.84634  2031.61113  1937.99339   -41.31360   470.98403   315.33558
  n-local -2678.66600 -2678.66600 -2678.66600     0.00000     0.00000     0.00000
  augment  1407.33644  1407.33644  1407.33644     0.00000     0.00000     0.00000
  Kinetic 10513.94266 10502.85294 10506.29654     5.59184   -14.96022     2.08833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.68181   -28.71790   -18.89417    -1.59849    -4.52703    -7.87305
  in kB      -7.58791   -20.40000   -13.42163    -1.13550    -3.21581    -5.59268
  external pressure =      -13.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      4.86 kB
  Total+kin.     9.735      -1.015       5.865      -0.936      -1.042      -4.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.30228037 eV

  energy  without entropy=    -1432.27121853  energy(sigma->0) =    -1432.29192642
 
 d Force =-0.3143617E-01[-0.165E+00, 0.103E+00]  d Energy =-0.3193011E-01 0.494E-03
 d Force = 0.4498747E+01[ 0.238E+01, 0.662E+01]  d Ewald  = 0.4498704E+01 0.432E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1231


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.302280  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.903593 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5446: real time    0.6560
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36884.11 KBytes
  max/ min on nodes  :       4653.70       4565.95

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5564: real time   15.9218


--------------------------------------- Iteration   2326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0736
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7418: real time    3.7422
       DOS:  cpu time    0.0021: real time    1.3861
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time    5.2900

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1503885E-01  (-0.4431997E-02)
 number of electron     895.9999663 magnetization 
 augmentation part      199.7041060 magnetization 

  free energy =  -0.143228720061E+04  energy without entropy=  -0.143225969705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    1.1419
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6403: real time    3.6407
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7782: real time    4.8767

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9110343E-02  (-0.9810698E-02)
 number of electron     895.9999663 magnetization 
 augmentation part      199.7025470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1208  2.1208  1.6750  1.6750  1.5442  1.5442  1.2416  1.2416  0.9847  0.8265
  0.8265  0.8799  0.8799  0.8111  0.5411  0.5411  0.6058  0.6058  0.5438  0.5438
  0.3460  0.3460  0.4734  0.4734  0.4293  0.4293  0.2957  0.3796  0.3796  0.3464
  0.3783  0.3783  0.4272  0.4272  0.4087

  free energy =  -0.143229631095E+04  energy without entropy=  -0.143226876013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0747
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5515: real time    3.5519
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6805: real time    3.7211

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3504262E-03  (-0.6202091E-03)
 number of electron     895.9999663 magnetization 
 augmentation part      199.7019581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.1324  2.1324  1.6637  1.6637  1.5583  1.5583  1.1894  1.1894  1.1485  0.9712
  0.8148  0.8148  0.8446  0.8446  0.5468  0.5468  0.5966  0.5966  0.6165  0.6165
  0.4248  0.4248  0.4492  0.4492  0.2870  0.3541  0.3541  0.3770  0.3770  0.4759
  0.3363  0.3363  0.3842  0.3842  0.4127  0.4248

  free energy =  -0.143229666138E+04  energy without entropy=  -0.143226925776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2326(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    1.2539
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2429: real time    2.2431
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3097: real time    3.5256

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3510010E-04  (-0.7131624E-04)
 number of electron     895.9999663 magnetization 
 augmentation part      199.7019581 magnetization 

  free energy =  -0.143229669648E+04  energy without entropy=  -0.143226926670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5546: real time    0.5548
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.25832-17091.71842-16954.78133     7.32195  -209.81457  -211.28713
  Hartree  2476.73551  2735.15754  2715.56629     8.83948  -263.45139  -113.24551
  E(xc)   -3993.33165 -3988.35997 -3992.90488     0.70337     1.64962     3.12979
  Local    2491.69832  2060.38315  1953.92063   -23.25553   482.14642   310.65154
  n-local -2679.03523 -2679.03523 -2679.03523     0.00000     0.00000     0.00000
  augment  1407.27825  1407.27825  1407.27825     0.00000     0.00000     0.00000
  Kinetic 10513.77451 10502.91071 10506.15281     5.02690   -14.69878     2.42454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.77009   -29.01545   -19.43494    -1.36383    -4.16871    -8.32677
  in kB      -7.65062   -20.61136   -13.80577    -0.96881    -2.96128    -5.91499
  external pressure =      -14.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      4.65 kB
  Total+kin.     9.979      -1.513       5.481      -1.008      -0.736      -4.220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29669648 eV

  energy  without entropy=    -1432.26926670  energy(sigma->0) =    -1432.28755322
 
 d Force =-0.5176716E-02[-0.139E+00, 0.129E+00]  d Energy =-0.5583890E-02 0.407E-03
 d Force = 0.5410758E+01[ 0.327E+01, 0.755E+01]  d Ewald  = 0.5410626E+01 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1137


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.296696  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.898009 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5237: real time    0.6095
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.88 KBytes
  max/ min on nodes  :       4653.84       4567.36

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.5725: real time   19.5369


--------------------------------------- Iteration   2327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0646
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8080: real time    3.8083
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9361: real time    3.9642

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1227830E-01  (-0.4470356E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7041086 magnetization 

  free energy =  -0.143230893968E+04  energy without entropy=  -0.143228485907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6225: real time    3.6228
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7518: real time    3.7836

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9222157E-02  (-0.9984933E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.6990986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1392  2.1392  1.7120  1.7120  1.5286  1.5286  1.2038  1.2038  1.1758  0.9851
  0.9851  0.9956  0.8368  0.8368  0.7105  0.7105  0.5336  0.5336  0.6369  0.6005
  0.6005  0.4668  0.4668  0.4368  0.4368  0.3352  0.3352  0.2830  0.4615  0.3837
  0.3837  0.3511  0.3511  0.4098  0.3958  0.3421  0.3621  0.3621

  free energy =  -0.143231816183E+04  energy without entropy=  -0.143229397732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4169: real time    3.4172
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5461: real time    3.5735

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3561855E-03  (-0.5517657E-03)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7000124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.1146  2.1146  1.7782  1.7782  1.5493  1.5493  1.2703  1.2703  1.1782  1.0296
  1.0296  0.9925  0.8091  0.8091  0.8109  0.8109  0.5326  0.5326  0.5567  0.5567
  0.6366  0.5740  0.4574  0.4574  0.4250  0.4250  0.3360  0.3360  0.2802  0.3822
  0.3822  0.3385  0.3385  0.4592  0.3967  0.3967  0.4065  0.3765  0.3630

  free energy =  -0.143231851802E+04  energy without entropy=  -0.143229436474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2327(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0649
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2618: real time    2.2620
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3252: real time    2.3545

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3668088E-04  (-0.6576538E-04)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7000124 magnetization 

  free energy =  -0.143231855470E+04  energy without entropy=  -0.143229454981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.36053-17107.37858-16965.29911    -2.78664  -215.39733  -209.51032
  Hartree  2491.28928  2723.25562  2706.99768     0.72484  -269.84046  -111.23070
  E(xc)   -3993.17791 -3988.24279 -3992.80998     0.73446     1.78137     3.22401
  Local    2457.58639  2087.97939  1972.89204    -4.17819   494.23871   306.08826
  n-local -2679.43795 -2679.43795 -2679.43795     0.00000     0.00000     0.00000
  augment  1407.22676  1407.22676  1407.22676     0.00000     0.00000     0.00000
  Kinetic 10513.46954 10502.93571 10505.99126     4.35961   -14.51561     2.77812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.03590   -29.29332   -20.07077    -1.14592    -3.73333    -8.65064
  in kB      -7.83944   -20.80875   -14.25743    -0.81401    -2.65200    -6.14505
  external pressure =      -14.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      4.38 kB
  Total+kin.    10.105      -1.974       4.995      -1.095      -0.381      -4.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.31855470 eV

  energy  without entropy=    -1432.29454981  energy(sigma->0) =    -1432.31055307
 
 d Force = 0.2207969E-01[-0.112E+00, 0.156E+00]  d Energy = 0.2185822E-01 0.221E-03
 d Force = 0.6281171E+01[ 0.413E+01, 0.844E+01]  d Ewald  = 0.6280952E+01 0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.318555  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.919867 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5246: real time    0.6274
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4656.23       4569.89

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4945: real time   15.8364


--------------------------------------- Iteration   2328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7495: real time    3.7498
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8765: real time    3.9002

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3834056E-01  (-0.5735601E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.7006059 magnetization 

  free energy =  -0.143235685858E+04  energy without entropy=  -0.143233570940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0660
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6393: real time    3.6397
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.7988

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1062210E-01  (-0.1127642E-01)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6987476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1081  2.1081  1.8408  1.5237  1.5237  1.4097  1.4097  1.3726  0.8792  0.8792
  0.9012  0.9012  0.5906  0.5906  0.7087  0.7087  0.6548  0.6548  0.5728  0.5728
  0.4552  0.4552  0.4588  0.4588  0.4774  0.2808  0.3610  0.3610  0.3007  0.4386
  0.3412  0.3412  0.3821  0.3821  0.3696  0.3696

  free energy =  -0.143236748068E+04  energy without entropy=  -0.143234628466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0632
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3770: real time    3.3773
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5055: real time    3.5336

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4933773E-03  (-0.6378032E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6988267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0969  2.0969  1.8400  1.5536  1.5536  1.4019  1.4019  1.3789  1.0417  0.9006
  0.9006  0.8599  0.7767  0.7767  0.6102  0.6102  0.6593  0.6593  0.5172  0.5172
  0.4554  0.4554  0.5677  0.4380  0.4380  0.4864  0.2808  0.3423  0.3423  0.3273
  0.3273  0.4017  0.4017  0.3489  0.3923  0.3751  0.3751

  free energy =  -0.143236797406E+04  energy without entropy=  -0.143234672290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2328(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0843
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2984: real time    2.2986
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3598: real time    2.4125

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4995235E-04  (-0.7242437E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6988267 magnetization 

  free energy =  -0.143236802401E+04  energy without entropy=  -0.143234669445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5581: real time    0.5587
    STRESS:  cpu time    0.1943: real time    0.1943
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.75640-17121.63190-16977.73441   -13.53607  -221.10181  -207.36988
  Hartree  2505.79997  2711.90980  2697.05325    -7.95093  -276.31308  -109.64686
  E(xc)   -3993.00393 -3988.13855 -3992.69442     0.78076     1.90840     3.28221
  Local    2423.72770  2113.65244  1995.05159    16.17177   506.68979   301.77077
  n-local -2679.87277 -2679.87277 -2679.87277     0.00000     0.00000     0.00000
  augment  1407.19363  1407.19363  1407.19363     0.00000     0.00000     0.00000
  Kinetic 10513.09634 10502.94415 10505.87382     3.61589   -14.44785     3.14694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.44694   -29.57468   -20.76079    -0.91859    -3.26455    -8.81682
  in kB      -8.13143   -21.00862   -14.74760    -0.65253    -2.31900    -6.26310
  external pressure =      -14.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      4.05 kB
  Total+kin.    10.135      -2.409       4.439      -1.171      -0.010      -4.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36802401 eV

  energy  without entropy=    -1432.34669445  energy(sigma->0) =    -1432.36091416
 
 d Force = 0.4979344E-01[-0.841E-01, 0.184E+00]  d Energy = 0.4946931E-01 0.324E-03
 d Force = 0.7085035E+01[ 0.491E+01, 0.926E+01]  d Ewald  = 0.7084812E+01 0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.368024  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.969337 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5348: real time    4.2971
    FEWALD:  cpu time    0.0083: real time    0.0088

 real space projection operators:
  total allocation   :      36880.17 KBytes
  max/ min on nodes  :       4658.20       4566.80

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.4429: real time   19.4354


--------------------------------------- Iteration   2329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0625
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7692: real time    3.7696
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8955: real time    3.9216

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6451211E-01  (-0.7122885E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7011011 magnetization 

  free energy =  -0.143243248616E+04  energy without entropy=  -0.143241268926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0810
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6101: real time    3.6105
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7396: real time    3.7859

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1070704E-01  (-0.1138632E-01)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6978077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.0909  2.0909  1.8102  1.7524  1.5102  1.5102  1.4166  1.4166  1.0222  1.0222
  0.8656  0.8656  0.6244  0.6244  0.8391  0.8391  0.7297  0.7297  0.6955  0.5326
  0.5326  0.4562  0.4562  0.5133  0.4503  0.4503  0.2788  0.3536  0.3536  0.3229
  0.3229  0.3984  0.3984  0.3505  0.4174  0.3935  0.3935  0.3777  0.3777

  free energy =  -0.143244319321E+04  energy without entropy=  -0.143242345215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1085
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4073: real time    3.4076
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5368: real time    3.6090

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5212921E-03  (-0.6327270E-03)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6973972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.0429  2.0429  1.9209  1.6426  1.4868  1.4868  1.3064  1.0245  1.0245  0.9208
  0.9208  0.5024  0.5024  0.8121  0.8121  0.5876  0.5876  0.6366  0.5621  0.5621
  0.4641  0.4641  0.5018  0.5018  0.3922  0.3922  0.2842  0.3208  0.3208  0.3436
  0.3436  0.4034  0.4034  0.3913  0.3658

  free energy =  -0.143244371450E+04  energy without entropy=  -0.143242387600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2329(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0879
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3075: real time    2.3078
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3704: real time    2.4243

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5412977E-04  (-0.7138026E-04)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6973972 magnetization 

  free energy =  -0.143244376863E+04  energy without entropy=  -0.143242398499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0369
    FORNL :  cpu time    0.5535: real time    0.5537
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.61457-17134.27417-16992.02783   -24.89746  -226.84943  -204.89609
  Hartree  2520.13879  2701.30628  2686.34951   -16.96872  -282.82769  -108.69194
  E(xc)   -3992.81384 -3988.05169 -3992.55844     0.83677     2.02902     3.31166
  Local    2390.46632  2137.08383  2019.85191    37.45822   519.34780   297.99630
  n-local -2680.32107 -2680.32107 -2680.32107     0.00000     0.00000     0.00000
  augment  1407.18128  1407.18128  1407.18128     0.00000     0.00000     0.00000
  Kinetic 10512.66445 10502.93109 10505.73885     2.82759   -14.51221     3.49698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.93012   -29.77592   -21.41726    -0.74361    -2.81250    -8.78308
  in kB      -8.47466   -21.15157   -15.21393    -0.52823    -1.99788    -6.23913
  external pressure =      -14.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.74 kB
  Total+kin.    10.117      -2.759       3.874      -1.275       0.339      -4.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.44376863 eV

  energy  without entropy=    -1432.42398499  energy(sigma->0) =    -1432.43717408
 
 d Force = 0.7602066E-01[-0.586E-01, 0.211E+00]  d Energy = 0.7574462E-01 0.276E-03
 d Force = 0.7793921E+01[ 0.559E+01, 0.100E+02]  d Ewald  = 0.7793759E+01 0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.443769  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.045081 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5244: real time    0.6437
    FEWALD:  cpu time    0.0076: real time    0.0080

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4659.61       4567.36

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4617: real time   15.9037


--------------------------------------- Iteration   2330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0644
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7480: real time    3.7487
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    3.9035

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8860104E-01  (-0.6422017E-02)
 number of electron     896.0000267 magnetization 
 augmentation part      199.7002764 magnetization 

  free energy =  -0.143253231554E+04  energy without entropy=  -0.143251144544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0681
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6214: real time    3.6217
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7535: real time    3.7843

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1017342E-01  (-0.1085725E-01)
 number of electron     896.0000267 magnetization 
 augmentation part      199.6959377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.0621  2.0621  1.9495  1.6260  1.5210  1.5210  1.3130  1.0945  1.0945  0.9339
  0.9339  0.5542  0.5542  0.7959  0.7959  0.6482  0.6482  0.6339  0.5008  0.5008
  0.5416  0.5416  0.5076  0.5076  0.4267  0.4267  0.2717  0.2844  0.4578  0.4188
  0.4188  0.3583  0.3583  0.3311  0.3572  0.3572  0.3855

  free energy =  -0.143254248896E+04  energy without entropy=  -0.143252170992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0619
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3784: real time    3.3787
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5169: real time    3.5358

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4631675E-03  (-0.6214855E-03)
 number of electron     896.0000267 magnetization 
 augmentation part      199.6970581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  1.9987  1.9763  1.9763  1.6833  1.5440  1.5440  1.2990  1.1505  1.1505  0.5552
  0.5552  0.8366  0.8366  0.8694  0.8694  0.6528  0.6528  0.6251  0.6251  0.5314
  0.5314  0.6110  0.4516  0.4516  0.4217  0.4217  0.4888  0.4888  0.2719  0.2719
  0.3593  0.3593  0.3370  0.3370  0.3541  0.3924  0.3924  0.4233

  free energy =  -0.143254295213E+04  energy without entropy=  -0.143252206433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2330(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0642
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3328: real time    2.3330
       DOS:  cpu time    0.0020: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.4046: real time    2.4254

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4758644E-04  (-0.7836949E-04)
 number of electron     896.0000267 magnetization 
 augmentation part      199.6970581 magnetization 

  free energy =  -0.143254299972E+04  energy without entropy=  -0.143252217714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.2068: real time    0.2068
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.08306-17145.13034-17008.08132   -36.83144  -232.59267  -202.11651
  Hartree  2533.94307  2691.40364  2674.61723   -26.36161  -289.55190  -108.12491
  E(xc)   -3992.61476 -3987.99131 -3992.40612     0.90179     2.14074     3.31046
  Local    2358.23512  2158.02636  2047.35410    59.70279   532.33427   294.51035
  n-local -2680.77491 -2680.77491 -2680.77491     0.00000     0.00000     0.00000
  augment  1407.18416  1407.18416  1407.18416     0.00000     0.00000     0.00000
  Kinetic 10512.23087 10502.93716 10505.59175     2.02127   -14.69320     3.81650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.51098   -29.97671   -22.14659    -0.56720    -2.36276    -8.60410
  in kB      -8.88728   -21.29420   -15.73201    -0.40291    -1.67840    -6.11200
  external pressure =      -15.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.39 kB
  Total+kin.    10.027      -3.077       3.226      -1.363       0.673      -3.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.54299972 eV

  energy  without entropy=    -1432.52217714  energy(sigma->0) =    -1432.53605886
 
 d Force = 0.9952315E-01[-0.359E-01, 0.235E+00]  d Energy = 0.9923109E-01 0.292E-03
 d Force = 0.8378409E+01[ 0.614E+01, 0.106E+02]  d Ewald  = 0.8378354E+01 0.554E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.543000  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.144312 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5282: real time    0.6154
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4657.08       4566.94

    ORTHCH:  cpu time    0.2610: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5323: real time   15.8260


--------------------------------------- Iteration   2331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7985: real time    3.7988
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9250: real time    3.9515

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1080199E+00  (-0.5687951E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.7011086 magnetization 

  free energy =  -0.143265097201E+04  energy without entropy=  -0.143262595271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6394: real time    3.6397
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7777: real time    3.7979

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1039647E-01  (-0.1104710E-01)
 number of electron     896.0000155 magnetization 
 augmentation part      199.6934138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  1.9938  1.8606  1.8606  1.8354  1.3972  1.3972  1.3226  1.3226  0.8569  0.8569
  0.8438  0.7119  0.7119  0.4951  0.4951  0.5975  0.5975  0.7230  0.6321  0.4977
  0.4977  0.5076  0.2274  0.3927  0.3927  0.4353  0.4353  0.3093  0.3093  0.3384
  0.3384  0.3917  0.3917  0.3648  0.3532

  free energy =  -0.143266136847E+04  energy without entropy=  -0.143263614372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0638
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3735: real time    3.3738
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5114: real time    3.5312

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4670079E-03  (-0.6388508E-03)
 number of electron     896.0000155 magnetization 
 augmentation part      199.6960882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  1.9998  1.8558  1.8558  1.7407  1.4058  1.4058  1.4128  1.4128  0.8859  0.8859
  0.8501  0.7443  0.6423  0.6423  0.6827  0.6827  0.5006  0.5006  0.6345  0.4998
  0.4998  0.4474  0.4474  0.5071  0.2404  0.3012  0.3012  0.2875  0.3991  0.3991
  0.3261  0.3261  0.4478  0.4044  0.4044  0.3630

  free energy =  -0.143266183548E+04  energy without entropy=  -0.143263656947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2331(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4068: real time    2.4070
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4790: real time    2.4971

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3244967E-04  (-0.8402747E-04)
 number of electron     896.0000155 magnetization 
 augmentation part      199.6960882 magnetization 

  free energy =  -0.143266186793E+04  energy without entropy=  -0.143263665628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.28241-17154.06577-17025.75985   -49.28938  -238.31361  -199.05529
  Hartree  2547.60085  2681.92136  2661.84327   -35.85569  -296.10603  -108.21246
  E(xc)   -3992.41763 -3987.96807 -3992.25341     0.97206     2.23691     3.28220
  Local    2326.74696  2176.67077  2077.44453    82.51363   545.16413   291.61414
  n-local -2681.23079 -2681.23079 -2681.23079     0.00000     0.00000     0.00000
  augment  1407.18032  1407.18032  1407.18032     0.00000     0.00000     0.00000
  Kinetic 10511.77894 10502.91767 10505.42501     1.23355   -14.92977     4.07707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.25524   -30.20598   -22.98241    -0.42584    -1.94837    -8.29434
  in kB      -9.41597   -21.45707   -16.32574    -0.30250    -1.38404    -5.89195
  external pressure =      -15.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.97 kB
  Total+kin.     9.815      -3.383       2.473      -1.457       0.965      -3.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.66186793 eV

  energy  without entropy=    -1432.63665628  energy(sigma->0) =    -1432.65346405
 
 d Force = 0.1191981E+00[-0.173E-01, 0.256E+00]  d Energy = 0.1188682E+00 0.330E-03
 d Force = 0.8812657E+01[ 0.653E+01, 0.111E+02]  d Ewald  = 0.8812811E+01-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.661868  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.263181 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5121: real time    0.5895
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4653.14       4566.66

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6159: real time   15.8566


--------------------------------------- Iteration   2332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0608
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.7224: real time    3.7228
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8753

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1212849E+00  (-0.6749175E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.6977820 magnetization 

  free energy =  -0.143278312036E+04  energy without entropy=  -0.143274953117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1004
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5934: real time    3.5938
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7699: real time    3.7928

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1156418E-01  (-0.1219764E-01)
 number of electron     895.9999942 magnetization 
 augmentation part      199.6934622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  1.9462  1.8998  1.8998  1.6797  1.5059  1.5059  1.4114  1.4114  0.9831  0.9831
  0.8101  0.8101  0.8767  0.7151  0.7151  0.5863  0.5863  0.6907  0.4568  0.4568
  0.1933  0.4892  0.4892  0.5382  0.5165  0.5165  0.4149  0.4149  0.2727  0.2727
  0.3388  0.3388  0.4344  0.3802  0.3802  0.3712  0.3712  0.3266

  free energy =  -0.143279468454E+04  energy without entropy=  -0.143276120307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3575: real time    3.3579
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4934: real time    3.5240

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5155326E-03  (-0.6532660E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      199.6944632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.0521  1.8493  1.8493  1.6938  1.5249  1.5249  1.4244  1.4244  1.0536  1.0536
  0.8160  0.8160  0.8734  0.6416  0.6416  0.7259  0.7259  0.6734  0.4198  0.4198
  0.1932  0.5546  0.5546  0.4720  0.4720  0.3878  0.3878  0.4813  0.4813  0.3179
  0.3179  0.3982  0.3982  0.3224  0.3224  0.3400  0.3666  0.3666  0.4032

  free energy =  -0.143279520007E+04  energy without entropy=  -0.143276165040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2332(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0704: real time    0.0900
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.3184: real time    2.3188
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4147: real time    2.4350

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5957399E-04  (-0.7687825E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      199.6944632 magnetization 

  free energy =  -0.143279525965E+04  energy without entropy=  -0.143276170273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5634: real time    0.5635
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17140.30746-17160.98570-17044.88896   -62.21204  -244.01944  -195.73411
  Hartree  2560.85851  2673.43322  2648.25955   -45.49139  -302.87649  -108.45452
  E(xc)   -3992.22183 -3987.97035 -3992.09351     1.04228     2.31776     3.23499
  Local    2296.31699  2192.29321  2109.72005   105.85075   558.18595   288.86485
  n-local -2681.68771 -2681.68771 -2681.68771     0.00000     0.00000     0.00000
  augment  1407.18765  1407.18765  1407.18765     0.00000     0.00000     0.00000
  Kinetic 10511.43079 10502.89572 10505.28261     0.47921   -15.17589     4.20832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.05454   -30.46545   -23.85180    -0.33118    -1.56811    -7.88046
  in kB      -9.98376   -21.64138   -16.94332    -0.23526    -1.11392    -5.59795
  external pressure =      -16.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.52 kB
  Total+kin.     9.553      -3.677       1.671      -1.559       1.216      -3.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.79525965 eV

  energy  without entropy=    -1432.76170273  energy(sigma->0) =    -1432.78407401
 
 d Force = 0.1338034E+00[-0.418E-02, 0.272E+00]  d Energy = 0.1333917E+00 0.412E-03
 d Force = 0.9073979E+01[ 0.675E+01, 0.114E+02]  d Ewald  = 0.9074365E+01-0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.795260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.396572 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5200: real time    0.6000
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4651.45       4568.91

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4685: real time   15.7135


--------------------------------------- Iteration   2333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.7367: real time    3.7371
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8666: real time    3.8910

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1322171E+00  (-0.5721960E-02)
 number of electron     895.9999787 magnetization 
 augmentation part      199.6973271 magnetization 

  free energy =  -0.143292741721E+04  energy without entropy=  -0.143288175681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0651
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5650: real time    3.5654
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0635: real time    0.0637
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7080: real time    3.7293

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9934148E-02  (-0.1062104E-01)
 number of electron     895.9999787 magnetization 
 augmentation part      199.6938094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7512
  2.2280  1.7631  1.7631  1.6326  1.2609  1.2609  1.2881  1.2881  1.0193  1.0193
  0.6477  0.6477  0.7998  0.7151  0.7151  0.6298  0.6298  0.5846  0.5846  0.4516
  0.4516  0.1942  0.5400  0.3947  0.3947  0.2707  0.4587  0.4587  0.3667  0.3667
  0.3227  0.3227  0.4235  0.4235  0.3615  0.3615

  free energy =  -0.143293735136E+04  energy without entropy=  -0.143289188467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0634
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.3806: real time    3.3811
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5230: real time    3.5416

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4504226E-03  (-0.6156927E-03)
 number of electron     895.9999787 magnetization 
 augmentation part      199.6933561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  2.1956  1.7919  1.7919  1.6975  1.4024  1.4024  1.3566  1.1290  1.1290  0.8383
  0.8383  0.6610  0.6610  0.8331  0.8331  0.6608  0.6608  0.6201  0.5749  0.5749
  0.4305  0.4305  0.3183  0.3183  0.2453  0.2989  0.2989  0.4504  0.4504  0.3628
  0.3628  0.4557  0.4246  0.4246  0.3401  0.3401  0.3651

  free energy =  -0.143293780178E+04  energy without entropy=  -0.143289240049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2333(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0620
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3317: real time    2.3319
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3998: real time    2.4218

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4386017E-04  (-0.7363728E-04)
 number of electron     895.9999787 magnetization 
 augmentation part      199.6933561 magnetization 

  free energy =  -0.143293784564E+04  energy without entropy=  -0.143289248294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0639: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.22441-17165.83878-17065.26269   -75.52928  -249.74045  -192.17051
  Hartree  2573.79602  2666.30258  2633.88881   -55.25426  -309.36845  -109.51517
  E(xc)   -3992.03073 -3988.00845 -3991.93853     1.10864     2.37780     3.17104
  Local    2267.08250  2204.63516  2144.12731   129.60117   570.82990   286.99062
  n-local -2682.17907 -2682.17907 -2682.17907     0.00000     0.00000     0.00000
  augment  1407.20128  1407.20128  1407.20128     0.00000     0.00000     0.00000
  Kinetic 10511.08529 10502.82958 10505.12003    -0.22487   -15.34052     4.18130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.90061   -30.68917   -24.67434    -0.29860    -1.24173    -7.34272
  in kB     -10.58477   -21.80030   -17.52762    -0.21211    -0.88207    -5.21596
  external pressure =      -16.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.07 kB
  Total+kin.     9.244      -3.911       0.878      -1.679       1.409      -2.911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.93784564 eV

  energy  without entropy=    -1432.89248294  energy(sigma->0) =    -1432.92272474
 
 d Force = 0.1429561E+00[ 0.395E-02, 0.282E+00]  d Energy = 0.1425860E+00 0.370E-03
 d Force = 0.9143044E+01[ 0.677E+01, 0.115E+02]  d Ewald  = 0.9143731E+01-0.688E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1412


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.937846  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.539158 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5241: real time    0.6037
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4649.48       4573.97

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4361: real time   15.7116


--------------------------------------- Iteration   2334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0658
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7586: real time    3.7589
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9152

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1356860E+00  (-0.5823920E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6959089 magnetization 

  free energy =  -0.143307348781E+04  energy without entropy=  -0.143301431660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0704
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6228: real time    3.6232
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.7919

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1013374E-01  (-0.1080751E-01)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6928005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.1113  1.9118  1.7386  1.7386  1.5527  1.3404  1.3404  1.1296  1.1296  0.8778
  0.8778  0.7027  0.7027  0.7180  0.7180  0.8516  0.8516  0.7376  0.4650  0.4650
  0.5855  0.5855  0.4656  0.4656  0.3656  0.3656  0.2391  0.2857  0.2857  0.4366
  0.4366  0.4439  0.4439  0.3426  0.3426  0.3167  0.3876  0.3876  0.3649

  free energy =  -0.143308362155E+04  energy without entropy=  -0.143302439850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0990
    SETDIJ:  cpu time    0.0259: real time    0.0275
     EDDAV:  cpu time    3.3901: real time    3.3904
       DOS:  cpu time    0.0022: real time    0.0038
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5453: real time    3.5854

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4741510E-03  (-0.5767577E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6934158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  1.9657  1.9657  1.6851  1.6851  1.6918  1.1400  1.1400  0.9855  0.9855  0.9488
  0.8996  0.8996  0.6144  0.6144  0.7224  0.7224  0.6893  0.6306  0.6306  0.2444
  0.2444  0.3586  0.3586  0.5266  0.3028  0.3028  0.3783  0.3783  0.4300  0.4300
  0.4849  0.4191  0.4191  0.3613  0.3854

  free energy =  -0.143308409570E+04  energy without entropy=  -0.143302481314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2334(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0690: real time    0.1016
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2362: real time    2.2364
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3327: real time    2.3660

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4989045E-04  (-0.6961690E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6934158 magnetization 

  free energy =  -0.143308414559E+04  energy without entropy=  -0.143302482096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5723: real time    0.5725
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.07400-17168.61647-17086.64514   -89.16359  -255.51971  -188.38385
  Hartree  2586.31021  2659.84387  2619.39606   -65.09691  -315.58156  -111.20652
  E(xc)   -3991.84581 -3988.07441 -3991.78586     1.17208     2.41480     3.09833
  Local    2239.11806  2214.27805  2179.67053   153.67222   583.11968   285.81802
  n-local -2682.66262 -2682.66262 -2682.66262     0.00000     0.00000     0.00000
  augment  1407.23460  1407.23460  1407.23460     0.00000     0.00000     0.00000
  Kinetic 10510.85725 10502.77838 10505.01722    -0.86901   -15.35888     3.93827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.69378   -30.85007   -25.40668    -0.28522    -0.92568    -6.73574
  in kB     -11.14821   -21.91460   -18.04784    -0.20261    -0.65756    -4.78479
  external pressure =      -17.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.67 kB
  Total+kin.     8.955      -4.068       0.131      -1.781       1.575      -2.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.08414559 eV

  energy  without entropy=    -1433.02482096  energy(sigma->0) =    -1433.06437071
 
 d Force = 0.1466502E+00[ 0.647E-02, 0.287E+00]  d Energy = 0.1462999E+00 0.350E-03
 d Force = 0.9008362E+01[ 0.658E+01, 0.114E+02]  d Ewald  = 0.9009381E+01-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1381


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.084146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.685458 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5408: real time    0.7257
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4641.89       4576.64

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5123: real time   15.9368


--------------------------------------- Iteration   2335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0682
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7949: real time    3.7953
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9278: real time    3.9524

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1339137E+00  (-0.6730063E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6981136 magnetization 

  free energy =  -0.143321800937E+04  energy without entropy=  -0.143314488463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6168: real time    3.6171
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7562: real time    3.7839

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1027150E-01  (-0.1090875E-01)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6937209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  1.9385  1.9385  1.8461  1.8461  1.5307  1.5307  1.1793  1.1793  1.0725  1.0725
  0.6864  0.6864  0.8688  0.8688  0.7695  0.7695  0.6639  0.6639  0.5452  0.5452
  0.2449  0.2449  0.4475  0.4475  0.3830  0.3830  0.5311  0.3092  0.3092  0.4158
  0.4158  0.4573  0.4573  0.4108  0.4108  0.3668  0.3738

  free energy =  -0.143322828087E+04  energy without entropy=  -0.143315505460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0699
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4401: real time    3.4404
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5702: real time    3.6048

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4226680E-03  (-0.6144215E-03)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6941241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  1.9509  1.9509  1.8656  1.8656  1.5621  1.5621  1.1754  1.1754  1.0958  1.0958
  0.6811  0.6811  0.8443  0.8443  0.7719  0.7719  0.6953  0.6953  0.5480  0.5480
  0.5543  0.5543  0.2286  0.5305  0.3988  0.3988  0.4287  0.4287  0.2953  0.2953
  0.3718  0.3718  0.4535  0.4023  0.4023  0.3383  0.3581  0.3581

  free energy =  -0.143322870354E+04  energy without entropy=  -0.143315581092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2335(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3685: real time    2.3687
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4414: real time    2.4673

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4238256E-04  (-0.7621590E-04)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6941241 magnetization 

  free energy =  -0.143322874592E+04  energy without entropy=  -0.143315566796E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5658: real time    0.5663
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.87504-17169.35391-17108.77272  -103.02786  -261.40617  -184.39607
  Hartree  2598.05158  2654.95056  2604.75130   -74.90811  -321.73868  -113.28505
  E(xc)   -3991.66222 -3988.16277 -3991.63026     1.22806     2.43301     3.02302
  Local    2212.87644  2220.40226  2216.20106   177.81779   595.30229   285.12920
  n-local -2683.18622 -2683.18622 -2683.18622     0.00000     0.00000     0.00000
  augment  1407.31051  1407.31051  1407.31051     0.00000     0.00000     0.00000
  Kinetic 10510.75168 10502.78926 10504.96359    -1.45472   -15.19475     3.44467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.36474   -30.88178   -25.99421    -0.34484    -0.60431    -6.08423
  in kB     -11.62483   -21.93713   -18.46520    -0.24496    -0.42928    -4.32198
  external pressure =      -17.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.37 kB
  Total+kin.     8.731      -4.102      -0.529      -1.904       1.724      -2.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.22874592 eV

  energy  without entropy=    -1433.15566796  energy(sigma->0) =    -1433.20438660
 
 d Force = 0.1449316E+00[ 0.390E-02, 0.286E+00]  d Energy = 0.1446003E+00 0.331E-03
 d Force = 0.8664861E+01[ 0.619E+01, 0.111E+02]  d Ewald  = 0.8666181E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.228746  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.830059 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5139: real time    0.6027
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4643.16       4573.69

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6350: real time   15.9197


--------------------------------------- Iteration   2336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0687
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7216: real time    3.7220
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8553: real time    3.8803

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1266502E+00  (-0.7794202E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6997746 magnetization 

  free energy =  -0.143335535378E+04  energy without entropy=  -0.143327111811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0542: real time    0.1015
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6353: real time    3.6397
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8360

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1089120E-01  (-0.1169024E-01)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6961825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.0149  2.0149  1.9380  1.6166  1.6166  1.2347  1.2347  1.0307  1.0307  0.9992
  0.9992  0.7271  0.7271  0.7500  0.7500  0.7235  0.7235  0.5461  0.5461  0.5968
  0.2092  0.4437  0.4437  0.4439  0.4439  0.3316  0.3316  0.3049  0.3049  0.4108
  0.4108  0.4151  0.3643  0.3643  0.3349

  free energy =  -0.143336624498E+04  energy without entropy=  -0.143328200893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0669
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4910: real time    3.4913
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6225: real time    3.6541

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4559933E-03  (-0.6930650E-03)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6949633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0150  2.0150  2.0331  1.6284  1.6284  1.2221  1.2221  1.0948  1.0948  1.0053
  1.0053  0.7306  0.7306  0.8334  0.8334  0.6621  0.6621  0.5812  0.5812  0.5958
  0.4506  0.4506  0.2080  0.4335  0.4335  0.3367  0.3367  0.3777  0.3777  0.2975
  0.2975  0.4455  0.3562  0.3562  0.3828  0.3828

  free energy =  -0.143336670097E+04  energy without entropy=  -0.143328272613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2336(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0734
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3899: real time    2.3902
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4541: real time    2.4917

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5325630E-05  (-0.8799726E-04)
 number of electron     895.9999891 magnetization 
 augmentation part      199.6949633 magnetization 

  free energy =  -0.143336670630E+04  energy without entropy=  -0.143328261264E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2014: real time    0.2015
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.62869-17168.12685-17131.36440  -117.02864  -267.44702  -180.23304
  Hartree  2609.73887  2651.08771  2589.38270   -84.52855  -327.66551  -115.56470
  E(xc)   -3991.50133 -3988.28716 -3991.50203     1.27904     2.42971     2.94953
  Local    2187.51739  2223.51998  2253.90610   201.80875   607.19021   284.73897
  n-local -2683.66045 -2683.66045 -2683.66045     0.00000     0.00000     0.00000
  augment  1407.37566  1407.37566  1407.37566     0.00000     0.00000     0.00000
  Kinetic 10510.65021 10502.75790 10504.96226    -1.95964   -14.81938     2.68010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.13982   -30.96470   -26.53163    -0.42904    -0.31199    -5.42914
  in kB     -12.17541   -21.99603   -18.84696    -0.30477    -0.22162    -3.85663
  external pressure =      -17.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.04 kB
  Total+kin.     8.410      -4.141      -1.163      -2.010       1.833      -1.766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.36670630 eV

  energy  without entropy=    -1433.28261264  energy(sigma->0) =    -1433.33867508
 
 d Force = 0.1382925E+00[-0.356E-02, 0.280E+00]  d Energy = 0.1379604E+00 0.332E-03
 d Force = 0.8116145E+01[ 0.559E+01, 0.106E+02]  d Ewald  = 0.8117773E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.366706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.968019 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5367: real time    0.6298
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4646.11       4575.09

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6978: real time   16.0282


--------------------------------------- Iteration   2337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0751
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7746: real time    3.7750
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9086: real time    3.9399

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1167253E+00  (-0.7257507E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7000836 magnetization 

  free energy =  -0.143348342631E+04  energy without entropy=  -0.143339296721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0724
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6070: real time    3.6073
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7371: real time    3.7734

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9565621E-02  (-0.1034649E-01)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6942265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2222  2.0203  2.0203  1.6116  1.6116  1.5250  1.1900  1.1900  1.0730  1.0730
  0.9824  0.9824  0.7596  0.7596  0.8573  0.6429  0.6429  0.6701  0.6498  0.6498
  0.5247  0.5247  0.1847  0.4384  0.4384  0.4276  0.4276  0.4711  0.2884  0.2884
  0.3277  0.3277  0.3850  0.3850  0.3717  0.3717  0.3582  0.3582

  free energy =  -0.143349299194E+04  energy without entropy=  -0.143340259954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3757: real time    3.3760
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5084: real time    3.5444

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3708721E-03  (-0.5959737E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6941646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2103  2.0469  2.0469  1.6444  1.6444  1.5264  1.2548  1.2548  1.1474  1.1474
  1.0816  0.9252  0.9252  0.7983  0.7983  0.6453  0.6453  0.6126  0.6126  0.6076
  0.4939  0.4939  0.1895  0.4574  0.4574  0.3969  0.3969  0.4565  0.4565  0.2884
  0.2884  0.3392  0.3392  0.4018  0.4018  0.3602  0.3655  0.3655  0.4325

  free energy =  -0.143349336281E+04  energy without entropy=  -0.143340315451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2337(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4145: real time    2.4148
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4880: real time    2.5119

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3803312E-04  (-0.8289716E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6941646 magnetization 

  free energy =  -0.143349340084E+04  energy without entropy=  -0.143340307234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.32164-17165.04630-17154.12575  -131.06670  -273.67951  -175.92617
  Hartree  2620.25221  2648.24478  2574.40520   -94.14303  -333.48081  -117.95846
  E(xc)   -3991.38366 -3988.46892 -3991.41717     1.32197     2.40968     2.88718
  Local    2164.11461  2223.60184  2291.27507   225.75374   618.94000   284.53169
  n-local -2684.10649 -2684.10649 -2684.10649     0.00000     0.00000     0.00000
  augment  1407.37210  1407.37210  1407.37210     0.00000     0.00000     0.00000
  Kinetic 10510.60036 10502.78881 10505.01078    -2.36334   -14.24017     1.61794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.10399   -31.24564   -27.21774    -0.49736    -0.05081    -4.84783
  in kB     -12.86032   -22.19560   -19.33435    -0.35331    -0.03609    -3.44369
  external pressure =      -18.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.58 kB
  Total+kin.     7.929      -4.294      -1.908      -2.072       1.901      -1.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.49340084 eV

  energy  without entropy=    -1433.40307234  energy(sigma->0) =    -1433.46329134
 
 d Force = 0.1271941E+00[-0.152E-01, 0.270E+00]  d Energy = 0.1266945E+00 0.500E-03
 d Force = 0.7372044E+01[ 0.479E+01, 0.995E+01]  d Ewald  = 0.7373896E+01-0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.493401  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.094713 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5359: real time    0.6324
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4646.39       4573.83

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6157: real time   15.9325


--------------------------------------- Iteration   2338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7962: real time    3.7965
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9270: real time    3.9569

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1025775E+00  (-0.6930331E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6924360 magnetization 

  free energy =  -0.143359594027E+04  energy without entropy=  -0.143350510642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0732
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6246: real time    3.6249
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7621: real time    3.7901

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8573184E-02  (-0.9488592E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6931102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2033  1.8806  1.8806  1.7691  1.7691  1.3618  1.3618  1.1576  1.1576  0.8307
  0.8307  0.9788  0.9788  0.7777  0.6987  0.6987  0.5852  0.5852  0.2205  0.5010
  0.5010  0.5138  0.5138  0.4083  0.4083  0.3019  0.3019  0.4821  0.2984  0.3870
  0.3870  0.4240  0.3377  0.3377  0.3921  0.3507

  free energy =  -0.143360451345E+04  energy without entropy=  -0.143351388688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0713
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4286: real time    3.4289
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5606: real time    3.5961

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2978011E-03  (-0.6044594E-03)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6932017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.2689  1.9358  1.9358  1.7471  1.7471  1.3178  1.3178  1.1868  1.1868  0.9508
  0.9508  1.0664  0.9670  0.7355  0.6959  0.6959  0.5845  0.5845  0.5310  0.5310
  0.5473  0.5473  0.4171  0.4171  0.2285  0.3065  0.3065  0.4130  0.4130  0.3954
  0.3954  0.2937  0.3344  0.3344  0.3807  0.3807  0.3580

  free energy =  -0.143360481125E+04  energy without entropy=  -0.143351423308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2338(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0658
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.3884: real time    2.3886
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4504: real time    2.4814

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.4698188E-04  (-0.8167013E-04)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6932017 magnetization 

  free energy =  -0.143360476427E+04  energy without entropy=  -0.143351432325E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17057.93596-17160.25307-17176.75641  -145.03839  -280.12635  -171.51355
  Hartree  2630.58454  2646.49611  2559.30262  -103.54399  -338.87518  -120.71660
  E(xc)   -3991.27048 -3988.67182 -3991.34776     1.34855     2.37909     2.82857
  Local    2141.87049  2220.99469  2328.78070   249.25549   630.30788   284.74091
  n-local -2684.51615 -2684.51615 -2684.51615     0.00000     0.00000     0.00000
  augment  1407.40706  1407.40706  1407.40706     0.00000     0.00000     0.00000
  Kinetic 10510.58603 10502.89520 10505.12871    -2.63948   -13.49189     0.32611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.90595   -31.27945   -27.63271    -0.61782     0.19354    -4.33456
  in kB     -13.42999   -22.21961   -19.62912    -0.43888     0.13749    -3.07909
  external pressure =      -18.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.28 kB
  Total+kin.     7.535      -4.246      -2.460      -2.136       1.941      -1.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60476427 eV

  energy  without entropy=    -1433.51432325  energy(sigma->0) =    -1433.57461726
 
 d Force = 0.1118951E+00[-0.314E-01, 0.255E+00]  d Energy = 0.1113634E+00 0.532E-03
 d Force = 0.6449754E+01[ 0.382E+01, 0.908E+01]  d Ewald  = 0.6451789E+01-0.204E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.604764  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.206077 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5280: real time    0.6098
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4643.30       4574.11

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6488: real time   15.9302


--------------------------------------- Iteration   2339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0762
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    3.8266: real time    3.8271
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9532: real time    3.9929

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8317737E-01  (-0.5904437E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7015488 magnetization 

  free energy =  -0.143368798862E+04  energy without entropy=  -0.143360286691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6516: real time    3.6519
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7907: real time    3.8138

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8135885E-02  (-0.8890904E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6961339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2476  1.9681  1.9681  1.7828  1.7828  1.3502  1.3502  1.2384  1.2384  1.0156
  1.0156  1.0606  0.6792  0.6792  0.9321  0.5668  0.5668  0.7322  0.6932  0.6932
  0.7043  0.4447  0.4447  0.5240  0.5240  0.3869  0.3869  0.2443  0.2808  0.2808
  0.4098  0.4098  0.3774  0.3774  0.3109  0.3237  0.3648  0.3495  0.3495

  free energy =  -0.143369612450E+04  energy without entropy=  -0.143361075973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0630
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3830: real time    3.3833
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5128: real time    3.5406

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3452057E-03  (-0.5173367E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6974752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.3240  1.9331  1.9331  1.6323  1.6323  1.3890  1.2130  1.2130  1.0539  1.0539
  0.9916  0.7735  0.7735  0.7750  0.6939  0.5779  0.5779  0.5908  0.5908  0.4927
  0.4927  0.3982  0.3982  0.3798  0.3798  0.3166  0.3166  0.4451  0.4177  0.4177
  0.3797  0.3508  0.3079  0.3079  0.3247

  free energy =  -0.143369646971E+04  energy without entropy=  -0.143361116384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2339(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0895
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3931: real time    2.3934
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4570: real time    2.5097

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4314240E-04  (-0.7972762E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6974752 magnetization 

  free energy =  -0.143369651285E+04  energy without entropy=  -0.143361112184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5648: real time    0.5650
    STRESS:  cpu time    0.2015: real time    0.2016
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0412: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17047.45389-17153.91181-17198.95760  -158.83753  -286.78830  -167.04197
  Hartree  2640.08975  2645.57945  2545.14622  -112.77219  -344.17856  -123.60995
  E(xc)   -3991.16200 -3988.88749 -3991.28546     1.36737     2.33874     2.78322
  Local    2121.41080  2216.06655  2364.96706   272.32909   641.66406   285.18492
  n-local -2684.93784 -2684.93784 -2684.93784     0.00000     0.00000     0.00000
  augment  1407.48515  1407.48515  1407.48515     0.00000     0.00000     0.00000
  Kinetic 10510.65534 10503.11711 10505.35577    -2.81263   -12.60594    -1.15873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.54417   -31.12035   -27.85817    -0.72589     0.43000    -3.84251
  in kB     -13.88336   -22.10660   -19.78928    -0.51564     0.30545    -2.72956
  external pressure =      -18.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.11 kB
  Total+kin.     7.228      -4.039      -2.873      -2.159       1.961      -1.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.69651285 eV

  energy  without entropy=    -1433.61112184  energy(sigma->0) =    -1433.66804918
 
 d Force = 0.9235504E-01[-0.520E-01, 0.237E+00]  d Energy = 0.9174858E-01 0.606E-03
 d Force = 0.5375991E+01[ 0.271E+01, 0.804E+01]  d Ewald  = 0.5378132E+01-0.214E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.696513  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.297825 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5316: real time    0.5983
    FEWALD:  cpu time    0.0096: real time    0.0097

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4644.14       4575.66

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6787: real time   15.9651


--------------------------------------- Iteration   2340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7669: real time    3.7673
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9202

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.6032734E-01  (-0.6118878E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.7024724 magnetization 

  free energy =  -0.143375679705E+04  energy without entropy=  -0.143368024389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6549: real time    3.6552
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8513747E-02  (-0.9275181E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6993426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.3345  2.0218  2.0218  1.6395  1.6395  1.6457  1.1300  1.1300  1.0380  1.0380
  1.0813  1.0813  0.9858  0.6286  0.6286  0.6981  0.6981  0.5533  0.5533  0.4875
  0.4875  0.3320  0.3320  0.3939  0.3939  0.4991  0.4505  0.4505  0.4095  0.4095
  0.2978  0.3072  0.3216  0.3526  0.3526  0.3799  0.4504

  free energy =  -0.143376531080E+04  energy without entropy=  -0.143368895468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0644
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4554: real time    3.4557
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5926: real time    3.6155

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3307296E-03  (-0.5475467E-03)
 number of electron     895.9999732 magnetization 
 augmentation part      199.7011492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.3386  2.0687  2.0687  1.6564  1.6564  1.6366  1.1699  1.1699  1.0510  1.0510
  1.1337  1.1337  0.7938  0.7938  0.7509  0.7509  0.5432  0.5432  0.5578  0.5578
  0.5595  0.4044  0.4044  0.4703  0.4703  0.3415  0.3415  0.4047  0.4047  0.4656
  0.2897  0.2988  0.4118  0.4118  0.3320  0.3320  0.3817  0.3566

  free energy =  -0.143376564153E+04  energy without entropy=  -0.143368932167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2340(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0673
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3157: real time    2.3160
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3914: real time    2.4113

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1833729E-04  (-0.6996249E-04)
 number of electron     895.9999732 magnetization 
 augmentation part      199.7011492 magnetization 

  free energy =  -0.143376565987E+04  energy without entropy=  -0.143368933159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5605: real time    0.5613
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17037.86092-17146.20890-17220.43741  -172.35784  -293.64628  -162.56704
  Hartree  2649.81189  2645.99088  2531.28609  -121.72770  -349.16465  -126.20432
  E(xc)   -3991.07273 -3989.12982 -3991.24144     1.37799     2.29447     2.74591
  Local    2101.71623  2208.58671  2400.33440   294.73372   652.79052   285.31805
  n-local -2685.27551 -2685.27551 -2685.27551     0.00000     0.00000     0.00000
  augment  1407.59219  1407.59219  1407.59219     0.00000     0.00000     0.00000
  Kinetic 10510.67211 10503.35400 10505.54287    -2.87628   -11.64143    -2.71747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.04822   -30.72193   -27.83029    -0.85011     0.63263    -3.42488
  in kB     -14.24142   -21.82358   -19.76947    -0.60388     0.44940    -2.43289
  external pressure =      -18.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.08 kB
  Total+kin.     6.986      -3.644      -3.097      -2.164       1.945      -0.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76565987 eV

  energy  without entropy=    -1433.68933159  energy(sigma->0) =    -1433.74021711
 
 d Force = 0.6920579E-01[-0.759E-01, 0.214E+00]  d Energy = 0.6914702E-01 0.588E-04
 d Force = 0.4181227E+01[ 0.148E+01, 0.688E+01]  d Ewald  = 0.4183435E+01-0.221E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1642


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.765660  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.366972 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5313: real time    0.6975
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4640.48       4572.84

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6297: real time   16.0365


--------------------------------------- Iteration   2341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0706
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7694: real time    3.7698
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8959: real time    3.9300

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3500913E-01  (-0.6050222E-02)
 number of electron     895.9999741 magnetization 
 augmentation part      199.7091277 magnetization 

  free energy =  -0.143380065066E+04  energy without entropy=  -0.143373410790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6336: real time    3.6339
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.7975

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8722676E-02  (-0.9519008E-02)
 number of electron     895.9999741 magnetization 
 augmentation part      199.6988329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.1363  2.1363  2.1304  1.8046  1.5341  1.5341  1.3686  1.3686  0.9991  0.9991
  0.9321  0.9321  0.7161  0.7161  0.6913  0.5871  0.5871  0.4853  0.4853  0.4356
  0.4356  0.4035  0.4035  0.3318  0.3318  0.2756  0.4909  0.4113  0.4113  0.3221
  0.3221  0.4230  0.3859  0.3859  0.3895

  free energy =  -0.143380937334E+04  energy without entropy=  -0.143374251310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5224: real time    3.5227
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6602: real time    3.6796

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2898921E-03  (-0.5656605E-03)
 number of electron     895.9999741 magnetization 
 augmentation part      199.7022067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.1401  2.1401  2.1386  1.8063  1.5092  1.5092  1.3945  1.3945  1.0656  1.0656
  0.8922  0.8922  0.7557  0.7557  0.6100  0.6100  0.6298  0.3685  0.3685  0.4324
  0.4324  0.4787  0.4787  0.5001  0.5001  0.3509  0.3509  0.3157  0.3157  0.4045
  0.4045  0.3318  0.4402  0.3972  0.3972  0.3872

  free energy =  -0.143380966323E+04  energy without entropy=  -0.143374291676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2341(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0644
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4107: real time    2.4111
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4839: real time    2.5027

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.2843580E-04  (-0.7735881E-04)
 number of electron     895.9999741 magnetization 
 augmentation part      199.7022067 magnetization 

  free energy =  -0.143380963479E+04  energy without entropy=  -0.143374303029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17029.15102-17137.34361-17240.91920  -185.49403  -300.65683  -158.15029
  Hartree  2657.83812  2647.52416  2518.12636  -130.42899  -353.70499  -129.09211
  E(xc)   -3991.03013 -3989.42824 -3991.25290     1.37062     2.25223     2.71141
  Local    2084.46003  2198.58253  2433.86263   316.36760   663.56184   285.69488
  n-local -2685.51214 -2685.51214 -2685.51214     0.00000     0.00000     0.00000
  augment  1407.61662  1407.61662  1407.61662     0.00000     0.00000     0.00000
  Kinetic 10510.66648 10503.64527 10505.77946    -2.82726   -10.63592    -4.26693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.74352   -30.54689   -27.93066    -1.01206     0.81633    -3.10304
  in kB     -14.73533   -21.69923   -19.84078    -0.71892     0.57989    -2.20427
  external pressure =      -18.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.07 kB
  Total+kin.     6.578      -3.394      -3.398      -2.166       1.908      -0.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.80963479 eV

  energy  without entropy=    -1433.74303029  energy(sigma->0) =    -1433.78743329
 
 d Force = 0.4424149E-01[-0.101E+00, 0.190E+00]  d Energy = 0.4397492E-01 0.267E-03
 d Force = 0.2904336E+01[ 0.176E+00, 0.563E+01]  d Ewald  = 0.2906514E+01-0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.809635  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.410947 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5310: real time    0.6060
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4639.78       4575.80

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7509: real time   16.0051


--------------------------------------- Iteration   2342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0614: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6742: real time    3.6745
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0584: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8239: real time    3.8326

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1045922E-01  (-0.4231534E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7026699 magnetization 

  free energy =  -0.143382012245E+04  energy without entropy=  -0.143376104450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0750
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.6300: real time    3.6303
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.8010

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7137718E-02  (-0.8099465E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7044510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.1549  2.1549  2.1378  1.9839  1.4744  1.4744  1.3996  1.3996  1.3697  0.9414
  0.9414  1.0227  0.7742  0.7742  0.6158  0.6158  0.7009  0.6487  0.6487  0.4755
  0.4755  0.4394  0.4394  0.4012  0.4012  0.3513  0.3513  0.2922  0.3484  0.3484
  0.4147  0.4147  0.3191  0.4284  0.3875  0.3875  0.3843  0.3552

  free energy =  -0.143382726017E+04  energy without entropy=  -0.143376877625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0644
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4215: real time    3.4218
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5588: real time    3.5803

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2883047E-03  (-0.4851369E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7054089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.1615  2.1615  2.1557  1.9803  1.5435  1.5435  1.4171  1.4171  1.3594  0.9779
  0.9779  1.0283  0.8441  0.8441  0.6931  0.6017  0.6017  0.6181  0.6181  0.4232
  0.4232  0.4668  0.4668  0.4106  0.4106  0.4618  0.4618  0.3106  0.3106  0.3443
  0.3443  0.4524  0.3094  0.3924  0.3924  0.4045  0.3523  0.3746  0.3746

  free energy =  -0.143382754847E+04  energy without entropy=  -0.143376876795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2342(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0654
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1783: real time    2.1785
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2508: real time    2.2771

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9748481E-05  (-0.5479255E-04)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7054089 magnetization 

  free energy =  -0.143382755822E+04  energy without entropy=  -0.143376884425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17021.33208-17127.52152-17260.14647  -198.14450  -307.75098  -153.86368
  Hartree  2666.08566  2649.26302  2506.38784  -138.54778  -358.17321  -131.53285
  E(xc)   -3991.00132 -3989.74557 -3991.28344     1.35630     2.20519     2.67933
  Local    2068.00350  2187.60804  2464.88652   336.81150   674.25813   285.60987
  n-local -2685.68331 -2685.68331 -2685.68331     0.00000     0.00000     0.00000
  augment  1407.66841  1407.66841  1407.66841     0.00000     0.00000     0.00000
  Kinetic 10510.65488 10503.98632 10506.04562    -2.73009    -9.62541    -5.69970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.23574   -30.05610   -27.75631    -1.25457     0.91371    -2.80702
  in kB     -15.08498   -21.35060   -19.71693    -0.89119     0.64906    -1.99399
  external pressure =      -18.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.04 kB
  Total+kin.     6.284      -2.908      -3.485      -2.202       1.807      -0.635


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.82755822 eV

  energy  without entropy=    -1433.76884425  energy(sigma->0) =    -1433.80798690
 
 d Force = 0.1876534E-01[-0.127E+00, 0.164E+00]  d Energy = 0.1792343E-01 0.842E-03
 d Force = 0.1584094E+01[-0.116E+01, 0.433E+01]  d Ewald  = 0.1586192E+01-0.210E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.827558  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.428871 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5216: real time    0.6034
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4638.66       4577.91

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3376: real time   15.6786


--------------------------------------- Iteration   2343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0622
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7544: real time    3.7547
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8810: real time    3.9068

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1492214E-01  (-0.4323465E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.7149448 magnetization 

  free energy =  -0.143381262634E+04  energy without entropy=  -0.143375833222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6476: real time    3.6480
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8106

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7327261E-02  (-0.8045222E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.7101321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8209
  2.1582  2.1582  2.1655  1.8420  1.8420  1.4371  1.4371  1.3042  1.3042  1.0062
  0.8732  0.8732  0.7406  0.7054  0.7054  0.5964  0.5964  0.6278  0.6278  0.3855
  0.3855  0.4554  0.4554  0.3210  0.3210  0.3129  0.3738  0.3738  0.4340  0.4340
  0.4109  0.4109  0.3582  0.3582  0.3626  0.3982

  free energy =  -0.143381995360E+04  energy without entropy=  -0.143376575289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0639
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4086: real time    3.4089
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5491: real time    3.5682

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2805556E-03  (-0.4538188E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.7113409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8239
  2.2047  2.2047  2.1670  1.8478  1.8478  1.4201  1.4201  1.3158  1.3158  0.9806
  0.9806  1.0029  0.7170  0.7170  0.7359  0.6538  0.6538  0.5791  0.5791  0.5119
  0.5119  0.3751  0.3751  0.4472  0.4472  0.3688  0.3688  0.4582  0.4433  0.4433
  0.2996  0.2996  0.3068  0.3609  0.3609  0.3570  0.4056

  free energy =  -0.143382023415E+04  energy without entropy=  -0.143376580401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2343(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0662
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2296: real time    2.2298
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3019: real time    2.3237

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1121229E-04  (-0.5531128E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.7113409 magnetization 

  free energy =  -0.143382024536E+04  energy without entropy=  -0.143376584427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5648: real time    0.5650
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17014.42040-17116.95254-17277.88987  -210.21191  -314.83919  -149.78431
  Hartree  2673.35519  2652.22512  2495.47646  -146.35974  -362.28859  -133.91676
  E(xc)   -3990.98581 -3990.08624 -3991.33534     1.33364     2.15907     2.64291
  Local    2053.56569  2174.68882  2493.67519   356.33383   684.56450   285.39847
  n-local -2685.82112 -2685.82112 -2685.82112     0.00000     0.00000     0.00000
  augment  1407.72875  1407.72875  1407.72875     0.00000     0.00000     0.00000
  Kinetic 10510.64078 10504.43424 10506.35412    -2.59810    -8.63769    -6.91525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.56838   -29.41445   -27.44329    -1.50227     0.95811    -2.57494
  in kB     -15.32128   -20.89480   -19.49457    -1.06715     0.68060    -1.82913
  external pressure =      -18.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.11 kB
  Total+kin.     6.074      -2.308      -3.451      -2.220       1.668      -0.574


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.82024536 eV

  energy  without entropy=    -1433.76584427  energy(sigma->0) =    -1433.80211167
 
 d Force =-0.6718515E-02[-0.152E+00, 0.139E+00]  d Energy =-0.7312857E-02 0.594E-03
 d Force = 0.2605266E+00[-0.249E+01, 0.301E+01]  d Ewald  = 0.2625037E+00-0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.820245  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.421558 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5265: real time    0.5903
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4635.56       4574.95

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4722: real time   15.6966


--------------------------------------- Iteration   2344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6447: real time    3.6451
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.8016

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3715393E-01  (-0.4065946E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7188501 magnetization 

  free energy =  -0.143378308022E+04  energy without entropy=  -0.143372871371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0674
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6328: real time    3.6332
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7740: real time    3.7968

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6822354E-02  (-0.7543471E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7129137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.2246  2.2246  1.9631  1.8727  1.8727  1.4592  1.4592  1.3282  1.3282  1.0955
  1.0955  1.0557  0.8398  0.8398  0.6873  0.6873  0.7298  0.6136  0.6136  0.5138
  0.5138  0.5429  0.3823  0.3823  0.4446  0.4446  0.3799  0.3799  0.2875  0.2875
  0.4463  0.4463  0.4501  0.3175  0.3175  0.3581  0.3581  0.4019  0.3657

  free energy =  -0.143378990258E+04  energy without entropy=  -0.143373573039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4527: real time    3.4530
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5932: real time    3.6166

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2846363E-03  (-0.4194597E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7162092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.2772  2.0879  2.0318  2.0318  1.5840  1.3077  1.3077  1.3468  1.3468  0.9194
  0.9194  0.9104  0.9104  0.6183  0.6183  0.6265  0.5905  0.5905  0.4033  0.4033
  0.5207  0.3683  0.3683  0.4366  0.4366  0.4571  0.4571  0.3093  0.3139  0.3139
  0.3627  0.3627  0.3864  0.3864  0.4147

  free energy =  -0.143379018721E+04  energy without entropy=  -0.143373600269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2344(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0678
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1367: real time    2.1369
       DOS:  cpu time    0.0018: real time    0.0555
    --------------------------------------------
      LOOP:  cpu time    2.2010: real time    2.2909

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2756558E-04  (-0.4692138E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7162092 magnetization 

  free energy =  -0.143379021478E+04  energy without entropy=  -0.143373605467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2079: real time    0.2079
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0062: real time    0.0062
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17008.44675-17105.84648-17293.94822  -221.60672  -321.81493  -145.99583
  Hartree  2680.10371  2655.55847  2486.10634  -153.73966  -365.75121  -136.28985
  E(xc)   -3990.99462 -3990.45329 -3991.41459     1.30225     2.11650     2.60210
  Local    2040.59444  2160.86429  2519.24499   374.70954   694.10901   285.14573
  n-local -2685.93692 -2685.93692 -2685.93692     0.00000     0.00000     0.00000
  augment  1407.78347  1407.78347  1407.78347     0.00000     0.00000     0.00000
  Kinetic 10510.65570 10504.98807 10506.71610    -2.44203    -7.69748    -7.87107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.87245   -28.67387   -27.08031    -1.77662     0.96189    -2.40892
  in kB     -15.53728   -20.36872   -19.23672    -1.26203     0.68329    -1.71120
  external pressure =      -18.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.29 kB
  Total+kin.     5.856      -1.636      -3.354      -2.242       1.507      -0.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.79021478 eV

  energy  without entropy=    -1433.73605467  energy(sigma->0) =    -1433.77216141
 
 d Force =-0.3005381E-01[-0.175E+00, 0.114E+00]  d Energy =-0.3003058E-01-0.232E-04
 d Force =-0.1023443E+01[-0.377E+01, 0.172E+01]  d Ewald  =-0.1021638E+01-0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.790215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.391527 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5207: real time    0.6922
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4634.02       4577.77

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2844: real time   15.8154


--------------------------------------- Iteration   2345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0685
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    3.7342: real time    3.7358
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8621: real time    3.8939

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5606473E-01  (-0.4189877E-02)
 number of electron     895.9999756 magnetization 
 augmentation part      199.7229671 magnetization 

  free energy =  -0.143373412248E+04  energy without entropy=  -0.143367736446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0896
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6412: real time    3.6416
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7708: real time    3.8248

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7041611E-02  (-0.7672611E-02)
 number of electron     895.9999756 magnetization 
 augmentation part      199.7221756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8262
  2.3184  2.1275  2.1275  2.0530  1.5812  1.3409  1.3409  1.3611  1.3611  1.0824
  1.0824  0.9279  0.9279  0.7393  0.7393  0.6088  0.6088  0.6442  0.4608  0.4608
  0.5079  0.5079  0.3750  0.3750  0.4264  0.4264  0.3019  0.3019  0.3298  0.3298
  0.3597  0.3597  0.4246  0.4246  0.3962  0.3962  0.4336

  free energy =  -0.143374116409E+04  energy without entropy=  -0.143368428248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0735
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4792: real time    3.4795
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6081: real time    3.6474

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2482370E-03  (-0.4328736E-03)
 number of electron     895.9999756 magnetization 
 augmentation part      199.7220756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  2.2895  2.1727  2.1727  2.1464  1.6079  1.3326  1.3326  1.3807  1.2913  1.2913
  0.9416  0.9416  1.0386  0.7533  0.7533  0.6133  0.6133  0.6539  0.3960  0.3960
  0.5211  0.5211  0.4590  0.4590  0.3922  0.3922  0.2869  0.2869  0.2968  0.3564
  0.3564  0.4806  0.4382  0.4382  0.3759  0.3759  0.4161  0.3939

  free energy =  -0.143374141233E+04  energy without entropy=  -0.143368465915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2345(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0788
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1743: real time    2.1745
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2406: real time    2.2820

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2320424E-04  (-0.4697595E-04)
 number of electron     895.9999756 magnetization 
 augmentation part      199.7220756 magnetization 

  free energy =  -0.143374143553E+04  energy without entropy=  -0.143368460589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5591: real time    0.5596
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17003.45307-17094.40940-17308.15425  -232.24889  -328.55924  -142.58600
  Hartree  2685.69486  2659.33294  2477.74774  -160.89735  -368.88866  -137.93469
  E(xc)   -3991.02388 -3990.84188 -3991.51551     1.25962     2.07811     2.55974
  Local    2029.81284  2146.21597  2541.97497   392.10759   703.10479   284.19901
  n-local -2686.07695 -2686.07695 -2686.07695     0.00000     0.00000     0.00000
  augment  1407.84042  1407.84042  1407.84042     0.00000     0.00000     0.00000
  Kinetic 10510.71763 10505.67370 10507.15967    -2.27900    -6.82815    -8.54189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.11962   -27.89668   -26.65538    -2.05802     0.90686    -2.30383
  in kB     -15.71285   -19.81663   -18.93487    -1.46193     0.64419    -1.63654
  external pressure =      -18.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.51 kB
  Total+kin.     5.653      -0.940      -3.183      -2.258       1.314      -0.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.74143553 eV

  energy  without entropy=    -1433.68460589  energy(sigma->0) =    -1433.72249232
 
 d Force =-0.4872391E-01[-0.192E+00, 0.942E-01]  d Energy =-0.4877925E-01 0.553E-04
 d Force =-0.2226101E+01[-0.496E+01, 0.506E+00]  d Ewald  =-0.2224526E+01-0.158E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1413


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.741436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.342748 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5155: real time    0.6175
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36839.25 KBytes
  max/ min on nodes  :       4634.58       4580.02

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4141: real time   15.7917


--------------------------------------- Iteration   2346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6664: real time    3.6670
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8234

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7023478E-01  (-0.4506818E-02)
 number of electron     895.9999720 magnetization 
 augmentation part      199.7315615 magnetization 

  free energy =  -0.143367117755E+04  energy without entropy=  -0.143361071587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6177: real time    3.6182
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7489: real time    3.7842

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7095220E-02  (-0.7760533E-02)
 number of electron     895.9999720 magnetization 
 augmentation part      199.7305821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8309
  2.3047  2.3047  2.0706  2.0706  1.3734  1.3734  1.4261  1.4261  0.9791  0.9791
  1.0250  1.0250  0.7702  0.7702  0.6947  0.5713  0.5713  0.5328  0.5328  0.3891
  0.3891  0.4789  0.4789  0.3097  0.3097  0.4924  0.4146  0.4146  0.3012  0.3368
  0.3368  0.4396  0.3953  0.3953  0.3974

  free energy =  -0.143367827277E+04  energy without entropy=  -0.143361783202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3986: real time    3.3990
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5276: real time    3.5630

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2753073E-03  (-0.4630313E-03)
 number of electron     895.9999720 magnetization 
 augmentation part      199.7294765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  2.3175  2.3175  2.0571  2.0571  1.3941  1.3941  1.4103  1.4103  1.0626  1.0626
  1.0263  1.0263  0.8684  0.8048  0.6329  0.6329  0.5657  0.5657  0.5416  0.5416
  0.3954  0.3954  0.3976  0.3976  0.3091  0.3091  0.4982  0.4401  0.4401  0.3077
  0.3276  0.3385  0.4277  0.3803  0.3803  0.3977

  free energy =  -0.143367854808E+04  energy without entropy=  -0.143361788817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2346(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0688
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1759: real time    2.1763
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2397: real time    2.2724

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1581376E-04  (-0.5051693E-04)
 number of electron     895.9999720 magnetization 
 augmentation part      199.7294765 magnetization 

  free energy =  -0.143367856389E+04  energy without entropy=  -0.143361819216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5587: real time    0.5588
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16999.49015-17082.84072-17320.37796  -242.06909  -334.94748  -139.64111
  Hartree  2691.00374  2663.40746  2470.82375  -167.49516  -371.56573  -139.41848
  E(xc)   -3991.08043 -3991.25993 -3991.64027     1.20845     2.04116     2.51528
  Local    2020.40807  2131.18244  2561.34437   408.12902   711.31109   283.21900
  n-local -2686.24319 -2686.24319 -2686.24319     0.00000     0.00000     0.00000
  augment  1407.87822  1407.87822  1407.87822     0.00000     0.00000     0.00000
  Kinetic 10510.82733 10506.47138 10507.60997    -2.13079    -6.02378    -8.93908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.32789   -27.03582   -26.23660    -2.35758     0.81526    -2.26439
  in kB     -15.86080   -19.20512   -18.63738    -1.67472     0.57913    -1.60853
  external pressure =      -17.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.76 kB
  Total+kin.     5.452      -0.191      -2.982      -2.282       1.110      -0.572


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.67856389 eV

  energy  without entropy=    -1433.61819216  energy(sigma->0) =    -1433.65843998
 
 d Force =-0.6252483E-01[-0.204E+00, 0.794E-01]  d Energy =-0.6287164E-01 0.347E-03
 d Force =-0.3308815E+01[-0.602E+01,-0.602E+00]  d Ewald  =-0.3307499E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.678564  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.279876 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5189: real time    0.5842
    FEWALD:  cpu time    0.0077: real time    0.0081

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4633.45       4585.08

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2569: real time   15.5277


--------------------------------------- Iteration   2347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0698
    SETDIJ:  cpu time    0.0249: real time    0.0254
     EDDAV:  cpu time    3.7265: real time    3.7272
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    3.8546: real time    3.8909

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8050729E-01  (-0.5315553E-02)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7379520 magnetization 

  free energy =  -0.143359804079E+04  energy without entropy=  -0.143353386619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0830
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6313: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8098

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7758103E-02  (-0.8389987E-02)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7376774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8263
  2.2991  2.2991  2.0642  2.0642  1.5584  1.5584  1.2914  1.2914  1.1844  1.1844
  1.0297  1.0297  0.9321  0.7267  0.7267  0.7950  0.4612  0.4612  0.5545  0.5545
  0.5758  0.5758  0.3869  0.3869  0.3071  0.3071  0.4873  0.4873  0.3745  0.3745
  0.4553  0.3191  0.3419  0.3419  0.4149  0.4149  0.3912  0.3912

  free energy =  -0.143360579889E+04  energy without entropy=  -0.143354171750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0783
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3733: real time    3.3737
       DOS:  cpu time    0.0018: real time    0.0357
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5174: real time    3.5802

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3341643E-03  (-0.4463389E-03)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7377800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8243
  2.3039  2.3039  2.0653  2.0653  1.5712  1.5712  1.3563  1.3563  1.2132  1.2132
  1.0399  1.0399  0.7500  0.7500  0.8475  0.8475  0.5404  0.5404  0.4273  0.4273
  0.5841  0.5841  0.5465  0.5465  0.3864  0.3864  0.3035  0.3035  0.3704  0.3704
  0.3026  0.4800  0.3312  0.4116  0.4116  0.4373  0.3795  0.3917  0.3917

  free energy =  -0.143360613305E+04  energy without entropy=  -0.143354215833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2347(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1673
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1888: real time    2.2076
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2521: real time    2.4026

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2817470E-04  (-0.4899404E-04)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7377800 magnetization 

  free energy =  -0.143360616123E+04  energy without entropy=  -0.143354221552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5606: real time    0.6019
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16996.61255-17071.33370-17330.52646  -251.01170  -340.85336  -137.24440
  Hartree  2695.38216  2667.79196  2465.62550  -173.71044  -373.52073  -140.78882
  E(xc)   -3991.15481 -3991.69051 -3991.78050     1.14320     2.00639     2.47173
  Local    2013.15140  2115.99713  2576.98682   422.91549   718.32851   282.35052
  n-local -2686.52075 -2686.52075 -2686.52075     0.00000     0.00000     0.00000
  augment  1407.92638  1407.92638  1407.92638     0.00000     0.00000     0.00000
  Kinetic 10511.05225 10507.40981 10508.13398    -1.98023    -5.28952    -9.09026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.40740   -26.05115   -25.78649    -2.64367     0.67128    -2.30123
  in kB     -15.91728   -18.50565   -18.31764    -1.87795     0.47685    -1.63470
  external pressure =      -17.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.08 kB
  Total+kin.     5.319       0.638      -2.723      -2.297       0.889      -0.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60616123 eV

  energy  without entropy=    -1433.54221552  energy(sigma->0) =    -1433.58484599
 
 d Force =-0.7184993E-01[-0.213E+00, 0.693E-01]  d Energy =-0.7240266E-01 0.553E-03
 d Force =-0.4236934E+01[-0.691E+01,-0.157E+01]  d Ewald  =-0.4235909E+01-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0121

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.606161  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.207474 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5209: real time    0.5887
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36845.02 KBytes
  max/ min on nodes  :       4634.44       4586.62

    ORTHCH:  cpu time    0.2636: real time    0.2636
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3537: real time   15.8516


--------------------------------------- Iteration   2348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0684
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6994: real time    3.6997
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8299: real time    3.8587

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8658306E-01  (-0.6303990E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7486988 magnetization 

  free energy =  -0.143351954999E+04  energy without entropy=  -0.143345268244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6517: real time    3.6523
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7907: real time    3.8161

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9107191E-02  (-0.9739664E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7469901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8331
  2.3608  2.3608  2.0692  2.0692  1.6087  1.6087  1.3932  1.3932  1.2530  0.9393
  0.9393  0.7764  0.7764  0.5847  0.5847  0.6725  0.6725  0.4660  0.4660  0.4071
  0.4071  0.5580  0.5580  0.3097  0.3097  0.4971  0.4971  0.3100  0.3790  0.3790
  0.3366  0.4506  0.4223  0.4223  0.3632  0.3893

  free energy =  -0.143352865718E+04  energy without entropy=  -0.143346192061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0694
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4534: real time    3.4537
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5945: real time    3.6196

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4037612E-03  (-0.5379746E-03)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7468172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8306
  2.3711  2.3711  2.0891  2.0891  1.6242  1.6242  1.3838  1.3838  1.2897  0.9460
  0.9460  0.8126  0.8126  0.6472  0.6472  0.6254  0.6254  0.5690  0.5690  0.4649
  0.4649  0.4112  0.4112  0.5657  0.3150  0.3150  0.4481  0.4481  0.3102  0.3814
  0.3814  0.4594  0.3489  0.3530  0.4199  0.4199  0.3869

  free energy =  -0.143352906095E+04  energy without entropy=  -0.143346231151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2348(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2497: real time    2.2499
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3131: real time    2.3470

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3638289E-04  (-0.5922734E-04)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7468172 magnetization 

  free energy =  -0.143352909733E+04  energy without entropy=  -0.143346242529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16994.87618-17060.07181-17338.54601  -259.03515  -346.15804  -135.47292
  Hartree  2698.74558  2672.16037  2462.06112  -179.47863  -374.98459  -141.76915
  E(xc)   -3991.24867 -3992.13418 -3991.92859     1.06241     1.97143     2.43592
  Local    2008.07523  2101.07583  2588.89410   436.35715   724.26065   281.44877
  n-local -2686.87363 -2686.87363 -2686.87363     0.00000     0.00000     0.00000
  augment  1407.97885  1407.97885  1407.97885     0.00000     0.00000     0.00000
  Kinetic 10511.43840 10508.49215 10508.66463    -1.82350    -4.62786    -9.04925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.39190   -25.00390   -25.38101    -2.91773     0.46159    -2.40663
  in kB     -15.90627   -17.76173   -18.02961    -2.07263     0.32790    -1.70957
  external pressure =      -17.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.42 kB
  Total+kin.     5.231       1.499      -2.457      -2.310       0.646      -0.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.52909733 eV

  energy  without entropy=    -1433.46242529  energy(sigma->0) =    -1433.50687332
 
 d Force =-0.7682556E-01[-0.217E+00, 0.635E-01]  d Energy =-0.7706390E-01 0.238E-03
 d Force =-0.4979295E+01[-0.761E+01,-0.235E+01]  d Ewald  =-0.4978597E+01-0.698E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.529097  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.130410 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5334: real time    0.6150
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4635.84       4585.64

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4769: real time   15.7565


--------------------------------------- Iteration   2349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0694
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7672: real time    3.7675
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8973: real time    3.9275

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8846205E-01  (-0.7340678E-02)
 number of electron     896.0000013 magnetization 
 augmentation part      199.7569878 magnetization 

  free energy =  -0.143344059889E+04  energy without entropy=  -0.143337254199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0726
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6560: real time    3.6564
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7968: real time    3.8237

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1049246E-01  (-0.1114156E-01)
 number of electron     896.0000013 magnetization 
 augmentation part      199.7555611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8295
  2.4191  2.4191  2.0744  2.0744  1.6189  1.6189  1.5160  1.3134  1.3134  1.0860
  0.9685  0.9685  0.6714  0.6714  0.7847  0.7118  0.7118  0.5862  0.5862  0.4564
  0.4564  0.5677  0.5677  0.4083  0.4083  0.4791  0.4791  0.3301  0.3301  0.2919
  0.3716  0.3716  0.3164  0.3388  0.4482  0.4130  0.4130  0.3890  0.3997

  free energy =  -0.143345109135E+04  energy without entropy=  -0.143338290741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0699
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.3631: real time    3.3634
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5026: real time    3.5281

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4339811E-03  (-0.6285811E-03)
 number of electron     896.0000013 magnetization 
 augmentation part      199.7555718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  2.3628  2.0118  1.9587  1.9587  1.6242  1.3706  1.3706  1.3240  1.0844  1.0844
  0.7969  0.7969  0.7880  0.6977  0.6977  0.7128  0.5238  0.5238  0.4516  0.4516
  0.5655  0.2556  0.3730  0.3730  0.3246  0.3246  0.2973  0.4358  0.4358  0.3394
  0.4022  0.4022  0.3876  0.3876  0.4444

  free energy =  -0.143345152533E+04  energy without entropy=  -0.143338329262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2349(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3701: real time    2.3704
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4333: real time    2.4658

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4123227E-04  (-0.7444640E-04)
 number of electron     896.0000013 magnetization 
 augmentation part      199.7555718 magnetization 

  free energy =  -0.143345156657E+04  energy without entropy=  -0.143338325146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16994.33433-17049.23076-17344.42112  -266.11093  -350.75632  -134.39395
  Hartree  2701.24096  2676.29213  2459.94879  -184.81549  -375.92091  -142.51310
  E(xc)   -3991.36739 -3992.59006 -3992.08305     0.96334     1.93700     2.40977
  Local    2005.05703  2086.77892  2597.23049   448.44756   729.02862   280.77038
  n-local -2687.28429 -2687.28429 -2687.28429     0.00000     0.00000     0.00000
  augment  1408.02036  1408.02036  1408.02036     0.00000     0.00000     0.00000
  Kinetic 10511.97488 10509.66187 10509.14709    -1.64771    -4.04018    -8.85502
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.32425   -23.98331   -25.07321    -3.16323     0.24821    -2.58191
  in kB     -15.85822   -17.03674   -17.81096    -2.24702     0.17632    -1.83408
  external pressure =      -16.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.75 kB
  Total+kin.     5.156       2.328      -2.221      -2.315       0.427      -0.890


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.45156657 eV

  energy  without entropy=    -1433.38325146  energy(sigma->0) =    -1433.42879486
 
 d Force =-0.7745963E-01[-0.217E+00, 0.623E-01]  d Energy =-0.7753076E-01 0.711E-04
 d Force =-0.5507999E+01[-0.808E+01,-0.294E+01]  d Ewald  =-0.5507665E+01-0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1374


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.451567  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.052879 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5260: real time    0.6028
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36840.94 KBytes
  max/ min on nodes  :       4627.55       4584.52

    ORTHCH:  cpu time    0.2669: real time    0.2669
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5869: real time   15.8867


--------------------------------------- Iteration   2350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0710
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7980: real time    3.7983
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9281: real time    3.9584

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.8349303E-01  (-0.5746679E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7658172 magnetization 

  free energy =  -0.143336803230E+04  energy without entropy=  -0.143329930905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0728
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6161: real time    3.6165
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7478: real time    3.7843

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8967140E-02  (-0.9575586E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7654292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.3627  2.0228  1.9584  1.9584  1.6363  1.3569  1.3569  1.3302  1.1058  1.1058
  1.0076  1.0076  0.8038  0.7135  0.6627  0.6627  0.4315  0.4315  0.6394  0.4924
  0.4924  0.4848  0.4848  0.4139  0.4139  0.2751  0.2751  0.4702  0.3934  0.3934
  0.3552  0.3552  0.3374  0.3461  0.3900  0.3900  0.4192

  free energy =  -0.143337699944E+04  energy without entropy=  -0.143330832250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0678
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4355: real time    3.4358
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5658: real time    3.5978

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3613424E-03  (-0.5423351E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7650563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.3680  2.0029  1.9899  1.9899  1.5724  1.2577  1.2577  1.3555  1.3555  1.1977
  1.1977  1.1978  0.7653  0.7328  0.4308  0.4308  0.6431  0.6431  0.5222  0.5222
  0.5755  0.5331  0.5331  0.4073  0.4073  0.2657  0.2657  0.4145  0.4145  0.3880
  0.3880  0.4301  0.4301  0.3837  0.3837  0.3375  0.3609  0.3609

  free energy =  -0.143337736079E+04  energy without entropy=  -0.143330879261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2350(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0686
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1878: real time    2.1880
       DOS:  cpu time    0.0019: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    2.2516: real time    2.3124

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3639389E-04  (-0.6341484E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7650563 magnetization 

  free energy =  -0.143337739718E+04  energy without entropy=  -0.143330880634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16995.03245-17038.98195-17348.17551  -272.22279  -354.56343  -134.06093
  Hartree  2702.91827  2680.20786  2458.97372  -189.79391  -376.05418  -143.18660
  E(xc)   -3991.50557 -3993.04864 -3992.23418     0.84202     1.90303     2.39603
  Local    2004.09052  2073.29930  2602.34290   459.23646   732.26541   280.61155
  n-local -2687.77176 -2687.77176 -2687.77176     0.00000     0.00000     0.00000
  augment  1408.05235  1408.05235  1408.05235     0.00000     0.00000     0.00000
  Kinetic 10512.68099 10510.91737 10509.54644    -1.43621    -3.53042    -8.54690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.19914   -22.95696   -24.89753    -3.37444     0.02040    -2.78686
  in kB     -15.76934   -16.30766   -17.68616    -2.39706     0.01449    -1.97967
  external pressure =      -16.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.07 kB
  Total+kin.     5.100       3.146      -2.039      -2.312       0.227      -1.050


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.37739718 eV

  energy  without entropy=    -1433.30880634  energy(sigma->0) =    -1433.35453357
 
 d Force =-0.7397339E-01[-0.213E+00, 0.652E-01]  d Energy =-0.7416939E-01 0.196E-03
 d Force =-0.5796556E+01[-0.830E+01,-0.329E+01]  d Ewald  =-0.5796594E+01 0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.377397  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.978710 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5411: real time    0.6249
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4626.42       4590.00

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4601: real time   15.8894


--------------------------------------- Iteration   2351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0685
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7428: real time    3.7432
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8731: real time    3.9011

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7471292E-01  (-0.4999963E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7746967 magnetization 

  free energy =  -0.143330264786E+04  energy without entropy=  -0.143323534023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0706
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6319: real time    3.6322
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7606: real time    3.7951

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7606044E-02  (-0.8226605E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7739654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.1673  2.0599  2.0599  1.6206  1.6206  1.2677  1.2677  1.2380  1.2327  1.1315
  1.1315  0.6339  0.6339  0.4063  0.4063  0.6786  0.6786  0.4660  0.4660  0.5549
  0.5549  0.4184  0.4184  0.2784  0.3382  0.3382  0.4337  0.4337  0.3274  0.3754
  0.3754  0.4609  0.4609  0.4257  0.4165

  free energy =  -0.143331025391E+04  energy without entropy=  -0.143324293809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0728
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3859: real time    3.3862
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5167: real time    3.5563

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3405049E-03  (-0.4653497E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7739756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1627  2.0952  2.0952  1.5953  1.5953  1.2788  1.2788  1.2670  1.2670  1.1196
  1.1196  0.6800  0.6800  0.6765  0.6765  0.3987  0.3987  0.4675  0.4675  0.5734
  0.5734  0.5186  0.5186  0.4136  0.4136  0.3411  0.3411  0.3026  0.3026  0.4414
  0.4414  0.3750  0.3750  0.4334  0.3577  0.3918

  free energy =  -0.143331059441E+04  energy without entropy=  -0.143324335623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2351(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0757
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1749: real time    2.1753
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2393: real time    2.2756

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3613356E-04  (-0.5107303E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7739756 magnetization 

  free energy =  -0.143331063054E+04  energy without entropy=  -0.143324339068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1961: real time    0.1962
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16997.00696-17029.48804-17349.86654  -277.36896  -357.51867  -134.51154
  Hartree  2703.38134  2683.91514  2459.94780  -194.25676  -375.53068  -143.69265
  E(xc)   -3991.65689 -3993.50510 -3992.37540     0.70095     1.86801     2.39319
  Local    2005.63053  2060.79620  2603.50462   468.59037   734.06758   280.90547
  n-local -2688.26491 -2688.26491 -2688.26491     0.00000     0.00000     0.00000
  augment  1408.07771  1408.07771  1408.07771     0.00000     0.00000     0.00000
  Kinetic 10513.51221 10512.22243 10509.82716    -1.18940    -3.10009    -8.15594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.95847   -21.87805   -24.78104    -3.52379    -0.21385    -3.06148
  in kB     -15.59838   -15.54125   -17.60341    -2.50315    -0.15191    -2.17475
  external pressure =      -16.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.41 kB
  Total+kin.     5.105       3.988      -1.861      -2.286       0.055      -1.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.31063054 eV

  energy  without entropy=    -1433.24339068  energy(sigma->0) =    -1433.28821725
 
 d Force =-0.6660381E-01[-0.205E+00, 0.721E-01]  d Energy =-0.6676663E-01 0.163E-03
 d Force =-0.5828167E+01[-0.827E+01,-0.339E+01]  d Ewald  =-0.5828604E+01 0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.310631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.911943 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5351: real time    0.6020
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4624.73       4590.14

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3502: real time   15.6326


--------------------------------------- Iteration   2352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7407: real time    3.7411
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9002

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6354454E-01  (-0.4669002E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7824874 magnetization 

  free energy =  -0.143324704987E+04  energy without entropy=  -0.143318367396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0714
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6310: real time    3.6314
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7738: real time    3.8001

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7313458E-02  (-0.7943075E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7815313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.1682  2.1068  2.1068  1.6438  1.6438  1.3408  1.3408  1.4223  1.3455  1.0903
  1.0903  0.9494  0.7010  0.7010  0.4186  0.4186  0.6733  0.5978  0.5978  0.4861
  0.4861  0.5638  0.5638  0.4439  0.4439  0.2833  0.3372  0.3372  0.4106  0.4106
  0.3279  0.4434  0.4434  0.4116  0.4116  0.3654  0.4033  0.4033

  free energy =  -0.143325436333E+04  energy without entropy=  -0.143319079580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3968: real time    3.3972
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5309: real time    3.5621

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3501833E-03  (-0.4724455E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7818512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2191  2.1241  2.1241  1.5923  1.5923  1.4915  1.3976  1.3187  1.3187  1.0147
  1.0147  0.9790  0.8451  0.8451  0.6309  0.6309  0.4187  0.4187  0.6421  0.6421
  0.5186  0.5186  0.3987  0.3987  0.5005  0.5005  0.2727  0.4008  0.4008  0.3490
  0.3490  0.4473  0.4473  0.4205  0.4205  0.3356  0.3689  0.4009  0.4107

  free energy =  -0.143325471351E+04  energy without entropy=  -0.143319126523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2352(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0670
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1900: real time    2.1902
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2622: real time    2.2838

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3183052E-04  (-0.5526100E-04)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7818512 magnetization 

  free energy =  -0.143325474535E+04  energy without entropy=  -0.143319117769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17000.27965-17020.90644-17349.58518  -281.55828  -359.58976  -135.76545
  Hartree  2703.20190  2686.81941  2462.11455  -198.36090  -374.51343  -144.02219
  E(xc)   -3991.81914 -3993.95382 -3992.50093     0.54317     1.82860     2.40636
  Local    2009.00860  2049.92251  2601.51061   476.69126   734.59400   281.73979
  n-local -2688.70639 -2688.70639 -2688.70639     0.00000     0.00000     0.00000
  augment  1408.10255  1408.10255  1408.10255     0.00000     0.00000     0.00000
  Kinetic 10514.44216 10513.50901 10509.90559    -0.91632    -2.74513    -7.72289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.68145   -20.84464   -24.79067    -3.60107    -0.42573    -3.36438
  in kB     -15.40160   -14.80716   -17.61026    -2.55805    -0.30242    -2.38992
  external pressure =      -15.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.72 kB
  Total+kin.     5.114       4.784      -1.735      -2.235      -0.070      -1.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.25474535 eV

  energy  without entropy=    -1433.19117769  energy(sigma->0) =    -1433.23355613
 
 d Force =-0.5566781E-01[-0.194E+00, 0.827E-01]  d Energy =-0.5588520E-01 0.217E-03
 d Force =-0.5589487E+01[-0.795E+01,-0.323E+01]  d Ewald  =-0.5590317E+01 0.830E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0396

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.254745  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.856058 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5357: real time    0.6156
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36831.80 KBytes
  max/ min on nodes  :       4622.77       4588.73

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4042: real time   15.6929


--------------------------------------- Iteration   2353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0681
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7264: real time    3.7268
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    3.8861

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4817659E-01  (-0.4333251E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7901033 magnetization 

  free energy =  -0.143320653692E+04  energy without entropy=  -0.143314855495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6182: real time    3.6186
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7511: real time    3.7845

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6474191E-02  (-0.7093200E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7900752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1550  2.1550  2.0332  1.5510  1.5166  1.5166  1.2954  1.2255  1.2255  1.0938
  1.0938  0.9953  0.7674  0.7674  0.5872  0.5872  0.3756  0.3756  0.4869  0.4869
  0.6103  0.2492  0.4026  0.4026  0.5143  0.5143  0.3015  0.4547  0.4547  0.3770
  0.3770  0.3449  0.4619  0.3883  0.3883  0.4247

  free energy =  -0.143321301111E+04  energy without entropy=  -0.143315517557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3189: real time    3.3194
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4595: real time    3.4874

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3068873E-03  (-0.4162464E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7895165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1420  2.1420  2.0915  1.5332  1.5332  1.3211  1.3211  1.3196  1.3196  1.0835
  1.0835  1.0679  0.7524  0.7524  0.6118  0.6118  0.5283  0.5283  0.3672  0.3672
  0.6157  0.2291  0.4633  0.4633  0.3877  0.3877  0.5417  0.2969  0.4618  0.4618
  0.3831  0.3831  0.4575  0.3524  0.3863  0.3863  0.4052

  free energy =  -0.143321331800E+04  energy without entropy=  -0.143315542283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2353(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0667
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1837: real time    2.1840
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2476: real time    2.2781

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3799366E-04  (-0.5227740E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7895165 magnetization 

  free energy =  -0.143321335599E+04  energy without entropy=  -0.143315552409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.85598-17013.39475-17347.44907  -284.80881  -360.77580  -137.82182
  Hartree  2701.67855  2689.07287  2465.37459  -202.05537  -373.00257  -144.14859
  E(xc)   -3991.98100 -3994.38441 -3992.59969     0.36227     1.78825     2.43216
  Local    2014.97743  2040.70416  2596.56057   483.48192   733.83653   283.11491
  n-local -2689.09943 -2689.09943 -2689.09943     0.00000     0.00000     0.00000
  augment  1408.13824  1408.13824  1408.13824     0.00000     0.00000     0.00000
  Kinetic 10515.41540 10514.78364 10509.80569    -0.57835    -2.46932    -7.25087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.35826   -19.81116   -24.90059    -3.59835    -0.62290    -3.67421
  in kB     -15.17202   -14.07302   -17.68834    -2.55611    -0.44249    -2.61001
  external pressure =      -15.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      3.02 kB
  Total+kin.     5.136       5.568      -1.646      -2.156      -0.152      -1.715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.21335599 eV

  energy  without entropy=    -1433.15552409  energy(sigma->0) =    -1433.19407869
 
 d Force =-0.4134444E-01[-0.179E+00, 0.966E-01]  d Energy =-0.4138935E-01 0.449E-04
 d Force =-0.5070413E+01[-0.735E+01,-0.279E+01]  d Ewald  =-0.5071602E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1338


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.213356  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.814669 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5352: real time    0.6154
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36835.73 KBytes
  max/ min on nodes  :       4620.94       4592.39

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2740: real time   15.5915


--------------------------------------- Iteration   2354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7499: real time    3.7503
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0632
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8841: real time    3.9119

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3082408E-01  (-0.4213756E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7988193 magnetization 

  free energy =  -0.143318249392E+04  energy without entropy=  -0.143313134235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0919
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6560: real time    3.6563
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8425

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7203536E-02  (-0.7821708E-02)
 number of electron     895.9999837 magnetization 
 augmentation part      199.7937670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.1380  2.1380  2.1131  1.6244  1.4938  1.4938  1.3479  1.3479  1.2513  1.0787
  1.0787  1.0665  0.9030  0.9030  0.7568  0.5895  0.5895  0.6241  0.6241  0.4720
  0.4720  0.3819  0.3819  0.2445  0.2445  0.3810  0.3810  0.5232  0.5232  0.4560
  0.4560  0.3930  0.3930  0.4366  0.4366  0.3627  0.3627  0.3909  0.3909

  free energy =  -0.143318969745E+04  energy without entropy=  -0.143313865242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4049: real time    3.4053
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5350: real time    3.5682

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3179402E-03  (-0.4380356E-03)
 number of electron     895.9999837 magnetization 
 augmentation part      199.7961078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.1241  2.1241  1.7240  1.5839  1.5839  1.3651  1.3651  1.1496  1.1496  1.1441
  0.9018  0.8091  0.7405  0.7405  0.5344  0.5344  0.4181  0.4181  0.2165  0.5263
  0.5263  0.5746  0.5746  0.3743  0.3743  0.4993  0.4160  0.4160  0.3086  0.4385
  0.4123  0.4123  0.3523  0.3691  0.3883

  free energy =  -0.143319001539E+04  energy without entropy=  -0.143313890000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2354(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0689: real time    0.0973
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1744: real time    2.1746
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2701: real time    2.2991

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2693998E-04  (-0.5024358E-04)
 number of electron     895.9999837 magnetization 
 augmentation part      199.7961078 magnetization 

  free energy =  -0.143319004233E+04  energy without entropy=  -0.143313892838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.72332-17007.10581-17343.60119  -287.14839  -361.10777  -140.65723
  Hartree  2698.86573  2690.42373  2469.86584  -205.50061  -370.82096  -144.23016
  E(xc)   -3992.14583 -3994.79444 -3992.67784     0.16804     1.74810     2.46866
  Local    2023.37095  2033.44328  2588.60683   489.21136   731.64952   285.19254
  n-local -2689.32671 -2689.32671 -2689.32671     0.00000     0.00000     0.00000
  augment  1408.16199  1408.16199  1408.16199     0.00000     0.00000     0.00000
  Kinetic 10516.41328 10515.96726 10509.48645    -0.21525    -2.27758    -6.76070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.01540   -18.86219   -25.11611    -3.48484    -0.80868    -3.98689
  in kB     -14.92846   -13.39891   -17.84143    -2.47549    -0.57445    -2.83212
  external pressure =      -15.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.28 kB
  Total+kin.     5.154       6.282      -1.602      -2.029      -0.197      -1.956


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.19004233 eV

  energy  without entropy=    -1433.13892838  energy(sigma->0) =    -1433.17300435
 
 d Force =-0.2330899E-01[-0.160E+00, 0.114E+00]  d Energy =-0.2331366E-01 0.467E-05
 d Force =-0.4268471E+01[-0.647E+01,-0.207E+01]  d Ewald  =-0.4269960E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.190042  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.791355 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5400: real time    0.6377
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36846.28 KBytes
  max/ min on nodes  :       4622.77       4588.88

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4449: real time   15.7611


--------------------------------------- Iteration   2355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0726
    SETDIJ:  cpu time    0.0249: real time    0.0257
     EDDAV:  cpu time    3.7124: real time    3.7128
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8445: real time    3.8781

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1042634E-01  (-0.4542072E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.8010840 magnetization 

  free energy =  -0.143317958905E+04  energy without entropy=  -0.143313439688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0685
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6195: real time    3.6199
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7578: real time    3.7830

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7853378E-02  (-0.8511732E-02)
 number of electron     895.9999673 magnetization 
 augmentation part      199.7990413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1230  2.1230  1.7281  1.6085  1.6085  1.3788  1.3788  1.1897  1.1897  1.2130
  0.7942  0.7942  0.8159  0.8159  0.6793  0.6793  0.4575  0.4575  0.5464  0.5464
  0.5595  0.5595  0.2403  0.3977  0.3977  0.3589  0.3589  0.4846  0.4846  0.3111
  0.3482  0.4078  0.4078  0.4183  0.4183  0.3882  0.3882

  free energy =  -0.143318744243E+04  energy without entropy=  -0.143314224975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0859
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4078: real time    3.4082
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5373: real time    3.5888

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3422917E-03  (-0.4821744E-03)
 number of electron     895.9999673 magnetization 
 augmentation part      199.8009240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1005  2.1005  1.7496  1.6978  1.6978  1.3142  1.3142  1.1975  1.1975  1.2757
  0.7781  0.7781  0.7949  0.7949  0.7984  0.7984  0.4443  0.4443  0.5636  0.5636
  0.2365  0.4129  0.4129  0.5601  0.5601  0.3320  0.3320  0.4408  0.4408  0.3098
  0.4712  0.4712  0.3488  0.3910  0.3993  0.3993  0.4197  0.4197

  free energy =  -0.143318778472E+04  energy without entropy=  -0.143314254340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2355(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0707
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1797: real time    2.1799
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2444: real time    2.2787

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2199805E-04  (-0.5174316E-04)
 number of electron     895.9999673 magnetization 
 augmentation part      199.8009240 magnetization 

  free energy =  -0.143318780672E+04  energy without entropy=  -0.143314266792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0029
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17017.85052-17002.18829-17338.20135  -288.61234  -360.64765  -144.22366
  Hartree  2695.51550  2690.91931  2475.20621  -208.50969  -368.34931  -144.19377
  E(xc)   -3992.29494 -3995.17168 -3992.72351    -0.03461     1.70322     2.51207
  Local    2033.49611  2028.36422  2578.31284   493.76043   728.46837   287.86685
  n-local -2689.39915 -2689.39915 -2689.39915     0.00000     0.00000     0.00000
  augment  1408.21167  1408.21167  1408.21167     0.00000     0.00000     0.00000
  Kinetic 10517.37583 10517.05723 10508.96030     0.16431    -2.15565    -6.26147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.57698   -17.83817   -25.26446    -3.23190    -0.98101    -4.29998
  in kB     -14.61702   -12.67149   -17.94682    -2.29581    -0.69687    -3.05453
  external pressure =      -15.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.59 kB
  Total+kin.     5.225       7.041      -1.484      -1.836      -0.206      -2.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.18780672 eV

  energy  without entropy=    -1433.14266792  energy(sigma->0) =    -1433.17276045
 
 d Force =-0.1733303E-02[-0.138E+00, 0.135E+00]  d Energy =-0.2235613E-02 0.502E-03
 d Force =-0.3188945E+01[-0.530E+01,-0.107E+01]  d Ewald  =-0.3190678E+01 0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.187807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.789119 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5596: real time    0.6495
    FEWALD:  cpu time    0.0094: real time    0.0096

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4622.62       4588.73

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3612: real time   15.7102


--------------------------------------- Iteration   2356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7352: real time    3.7354
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8647: real time    3.8930

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1463420E-01  (-0.4049838E-02)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8067921 magnetization 

  free energy =  -0.143320241893E+04  energy without entropy=  -0.143316074139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0705
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6712: real time    3.6715
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8097: real time    3.8350

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7370312E-02  (-0.7962492E-02)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8052059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.0823  2.0823  1.6105  1.4626  1.4626  1.4501  1.3488  1.3488  1.0928  1.0928
  1.0572  1.0572  0.5753  0.5753  0.6118  0.6118  0.6449  0.6449  0.4569  0.4569
  0.4525  0.4525  0.3742  0.3742  0.2610  0.2885  0.2885  0.4533  0.4533  0.3875
  0.3875  0.3524  0.4217  0.3830  0.3963

  free energy =  -0.143320978924E+04  energy without entropy=  -0.143316819323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3561: real time    3.3564
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4952: real time    3.5203

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3160347E-03  (-0.4263700E-03)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8052291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.0594  2.0594  1.7832  1.5190  1.5190  1.3852  1.3852  1.2564  1.0713  1.0713
  1.0867  1.0867  0.6470  0.6470  0.6972  0.6193  0.6193  0.4704  0.4704  0.5895
  0.3778  0.3778  0.2645  0.2837  0.2837  0.4582  0.4582  0.3729  0.3729  0.4680
  0.4680  0.3576  0.3805  0.4142  0.4142  0.4281

  free energy =  -0.143321010527E+04  energy without entropy=  -0.143316828419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2356(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1221: real time    2.1224
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1851: real time    2.2169

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2556642E-04  (-0.4408851E-04)
 number of electron     895.9999533 magnetization 
 augmentation part      199.8052291 magnetization 

  free energy =  -0.143321013084E+04  energy without entropy=  -0.143316840915E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17026.18560-16998.78137-17331.42256  -289.24319  -359.48641  -148.45011
  Hartree  2690.99655  2690.43846  2481.33105  -211.07315  -365.50446  -143.99862
  E(xc)   -3992.42243 -3995.50666 -3992.73213    -0.24732     1.65733     2.56061
  Local    2045.89059  2025.65093  2565.80205   497.12553   724.31087   291.01670
  n-local -2689.33622 -2689.33622 -2689.33622     0.00000     0.00000     0.00000
  augment  1408.29468  1408.29468  1408.29468     0.00000     0.00000     0.00000
  Kinetic 10518.27897 10518.00624 10508.24211     0.58114    -2.11142    -5.72711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.11495   -16.86541   -25.45251    -2.85698    -1.13409    -4.59853
  in kB     -14.28882   -11.98048   -18.08040    -2.02948    -0.80561    -3.26660
  external pressure =      -14.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.89 kB
  Total+kin.     5.301       7.758      -1.375      -1.590      -0.181      -2.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.21013084 eV

  energy  without entropy=    -1433.16840915  energy(sigma->0) =    -1433.19622361
 
 d Force = 0.2291763E-01[-0.113E+00, 0.159E+00]  d Energy = 0.2232412E-01 0.594E-03
 d Force =-0.1848509E+01[-0.388E+01, 0.186E+00]  d Ewald  =-0.1850420E+01 0.191E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1094


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.210131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.811443 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5427: real time    0.6120
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4628.53       4590.42

    ORTHCH:  cpu time    0.2583: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3296: real time   15.5898


--------------------------------------- Iteration   2357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7370: real time    3.7374
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8681: real time    3.8950

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4350345E-01  (-0.4240023E-02)
 number of electron     895.9999520 magnetization 
 augmentation part      199.8111303 magnetization 

  free energy =  -0.143325360872E+04  energy without entropy=  -0.143321197165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0714
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6690: real time    3.6694
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8083: real time    3.8359

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6444205E-02  (-0.7109543E-02)
 number of electron     895.9999520 magnetization 
 augmentation part      199.8077659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.0887  2.0887  1.8620  1.4665  1.4665  1.5093  1.5093  1.2194  1.0896  1.0896
  1.0854  1.0854  0.7653  0.7653  0.4952  0.4952  0.6228  0.6228  0.6662  0.6499
  0.4817  0.4817  0.4651  0.4651  0.2589  0.3175  0.3175  0.3682  0.3682  0.2944
  0.4697  0.4697  0.3666  0.3666  0.4127  0.4127  0.4401  0.4241

  free energy =  -0.143326005293E+04  energy without entropy=  -0.143321887998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4232: real time    3.4236
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5608: real time    3.5853

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2437750E-03  (-0.4295686E-03)
 number of electron     895.9999520 magnetization 
 augmentation part      199.8094275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.0943  2.0943  1.8867  1.5157  1.5157  1.4608  1.4608  1.2436  1.1238  1.1238
  1.0595  1.0595  0.7802  0.7802  0.6663  0.6663  0.4964  0.4964  0.6855  0.6855
  0.5631  0.5631  0.3747  0.3747  0.2595  0.3011  0.3011  0.4818  0.4818  0.4616
  0.4616  0.3102  0.3902  0.3902  0.4040  0.4040  0.3635  0.4340  0.4032

  free energy =  -0.143326029670E+04  energy without entropy=  -0.143321900688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2357(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0737
    SETDIJ:  cpu time    0.0255: real time    0.0264
     EDDAV:  cpu time    2.2029: real time    2.2031
       DOS:  cpu time    0.0021: real time    0.6939
    --------------------------------------------
      LOOP:  cpu time    2.2778: real time    2.9971

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6887203E-05  (-0.5353998E-04)
 number of electron     895.9999520 magnetization 
 augmentation part      199.8094275 magnetization 

  free energy =  -0.143326030359E+04  energy without entropy=  -0.143321903583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5540: real time    0.5542
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17035.65655-16997.01303-17323.44788  -289.08838  -357.74250  -153.24023
  Hartree  2685.29970  2688.73159  2488.19123  -213.36872  -362.25974  -143.78941
  E(xc)   -3992.52473 -3995.80584 -3992.70739    -0.46464     1.60968     2.61028
  Local    2060.46429  2025.63476  2551.28481   499.55651   719.23011   294.70700
  n-local -2689.06453 -2689.06453 -2689.06453     0.00000     0.00000     0.00000
  augment  1408.39407  1408.39407  1408.39407     0.00000     0.00000     0.00000
  Kinetic 10519.07485 10518.79756 10507.31444     1.00190    -2.12481    -5.17724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.64438   -15.95689   -25.66674    -2.36333    -1.28726    -4.88961
  in kB     -13.95455   -11.33511   -18.23258    -1.67881    -0.91442    -3.47337
  external pressure =      -14.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      4.18 kB
  Total+kin.     5.377       8.424      -1.270      -1.294      -0.139      -2.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.26030359 eV

  energy  without entropy=    -1433.21903583  energy(sigma->0) =    -1433.24654767
 
 d Force = 0.5062963E-01[-0.844E-01, 0.186E+00]  d Energy = 0.5017275E-01 0.457E-03
 d Force =-0.2701430E+00[-0.223E+01, 0.169E+01]  d Ewald  =-0.2721110E+00 0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.260304  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.861616 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5209: real time    0.5955
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4634.30       4592.95

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4406: real time   17.1706


--------------------------------------- Iteration   2358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0908
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7633: real time    3.7641
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8898: real time    3.9459

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7471562E-01  (-0.3982354E-02)
 number of electron     895.9999653 magnetization 
 augmentation part      199.8130233 magnetization 

  free energy =  -0.143333501232E+04  energy without entropy=  -0.143329158975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0710
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6773: real time    3.6776
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8076: real time    3.8419

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6112487E-02  (-0.6770113E-02)
 number of electron     895.9999653 magnetization 
 augmentation part      199.8068303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1461  2.1461  1.7924  1.5969  1.5969  1.2825  1.2825  1.1552  1.1552  0.9312
  0.9312  0.9645  0.9645  0.6630  0.6630  0.7328  0.6047  0.6047  0.4375  0.4375
  0.4962  0.4962  0.5697  0.2857  0.2857  0.3442  0.3442  0.4821  0.4216  0.4216
  0.3886  0.3886  0.4345  0.3534  0.3817  0.3817

  free energy =  -0.143334112481E+04  energy without entropy=  -0.143329770160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0649
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4306: real time    3.4309
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5615: real time    3.5918

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2275040E-03  (-0.4141216E-03)
 number of electron     895.9999653 magnetization 
 augmentation part      199.8092749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1555  2.1555  1.8138  1.6198  1.6198  1.2968  1.2968  1.2539  1.2539  1.0323
  1.0323  0.9982  0.9982  0.6955  0.6955  0.6205  0.6205  0.6846  0.4579  0.4579
  0.5956  0.4849  0.4849  0.2829  0.3217  0.3217  0.3837  0.3837  0.4653  0.4653
  0.4642  0.4199  0.4199  0.3370  0.3550  0.3845  0.4011

  free energy =  -0.143334135231E+04  energy without entropy=  -0.143329825587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2358(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2041: real time    2.2044
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2766: real time    2.3000

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.5682989E-05  (-0.6146182E-04)
 number of electron     895.9999653 magnetization 
 augmentation part      199.8092749 magnetization 

  free energy =  -0.143334135800E+04  energy without entropy=  -0.143329798593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0636: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17046.17484-16996.99190-17314.46130  -288.20099  -355.55573  -158.47554
  Hartree  2678.42909  2686.03286  2495.42728  -215.33337  -358.79587  -143.30787
  E(xc)   -3992.61169 -3996.07190 -3992.66144    -0.68285     1.55979     2.65826
  Local    2077.15904  2028.22834  2535.24454   501.02333   713.53979   298.55568
  n-local -2688.62118 -2688.62118 -2688.62118     0.00000     0.00000     0.00000
  augment  1408.47571  1408.47571  1408.47571     0.00000     0.00000     0.00000
  Kinetic 10519.71018 10519.36654 10506.17355     1.40947    -2.19140    -4.57487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.26517   -15.21301   -26.05432    -1.78441    -1.44341    -5.14434
  in kB     -13.68517   -10.80669   -18.50790    -1.26757    -1.02534    -3.65432
  external pressure =      -14.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.36 kB
  Total+kin.     5.384       8.970      -1.279      -0.971      -0.088      -2.919


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.34135800 eV

  energy  without entropy=    -1433.29798593  energy(sigma->0) =    -1433.32690064
 
 d Force = 0.8132045E-01[-0.526E-01, 0.215E+00]  d Energy = 0.8105440E-01 0.266E-03
 d Force = 0.1512632E+01[-0.380E+00, 0.340E+01]  d Ewald  = 0.1510696E+01 0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.341358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.942671 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5273: real time    0.5942
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4632.33       4593.38

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4799: real time   15.7660


--------------------------------------- Iteration   2359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0665
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7267: real time    3.8351
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.9922

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1082735E+00  (-0.3729228E-02)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8093924 magnetization 

  free energy =  -0.143344962582E+04  energy without entropy=  -0.143340350261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0868
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6705: real time    3.6708
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8118: real time    3.8523

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5611984E-02  (-0.6377238E-02)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8074195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.1636  2.1636  1.9251  1.6449  1.6449  1.5296  1.5296  1.1763  1.1763  1.0841
  1.0841  0.9933  0.9933  0.7612  0.7612  0.7596  0.6413  0.6413  0.4756  0.4756
  0.5371  0.5371  0.5627  0.3136  0.3136  0.3580  0.3580  0.2830  0.5055  0.5055
  0.3614  0.3614  0.3405  0.4233  0.4233  0.4603  0.3765  0.4121  0.3962

  free energy =  -0.143345523780E+04  energy without entropy=  -0.143340894443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0766
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5694: real time    3.5700
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6997: real time    3.7415

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1686190E-03  (-0.4458617E-03)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8076987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1092  2.1092  2.0288  1.8302  1.4230  1.4230  1.1161  1.1161  1.0109  1.0109
  0.8373  0.8373  0.8964  0.7067  0.7067  0.6551  0.5057  0.5057  0.4237  0.4237
  0.2962  0.2962  0.5145  0.5145  0.2843  0.3387  0.3387  0.5201  0.3510  0.3510
  0.4161  0.4161  0.4328  0.3977  0.3977

  free energy =  -0.143345540642E+04  energy without entropy=  -0.143340927705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2359(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0691
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1995: real time    2.1997
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2725: real time    2.2964

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1043481E-04  (-0.5793021E-04)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8076987 magnetization 

  free energy =  -0.143345541685E+04  energy without entropy=  -0.143340931398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17057.63851-16998.79711-17304.64303  -286.64191  -353.08275  -164.02105
  Hartree  2670.86147  2681.77163  2503.30427  -217.13570  -355.26121  -142.91315
  E(xc)   -3992.67492 -3996.29605 -3992.58793    -0.89938     1.50059     2.70598
  Local    2095.36834  2034.04452  2517.61766   501.75720   707.54481   302.84188
  n-local -2688.01766 -2688.01766 -2688.01766     0.00000     0.00000     0.00000
  augment  1408.55962  1408.55962  1408.55962     0.00000     0.00000     0.00000
  Kinetic 10520.19363 10519.76921 10504.87399     1.77375    -2.27295    -3.94566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.97950   -14.59733   -26.52457    -1.14603    -1.57150    -5.33200
  in kB     -13.48225   -10.36933   -18.84195    -0.81409    -1.11633    -3.78763
  external pressure =      -14.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.47 kB
  Total+kin.     5.327       9.423      -1.346      -0.636      -0.015      -3.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.45541685 eV

  energy  without entropy=    -1433.40931398  energy(sigma->0) =    -1433.44004923
 
 d Force = 0.1142935E+00[-0.187E-01, 0.247E+00]  d Energy = 0.1140589E+00 0.235E-03
 d Force = 0.3452137E+01[ 0.162E+01, 0.529E+01]  d Ewald  = 0.3450340E+01 0.180E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.455417  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.056729 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5302: real time    0.5923
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4632.05       4591.41

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5971: real time   15.9663


--------------------------------------- Iteration   2360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0654
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7173: real time    3.7177
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8495: real time    3.8753

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1412185E+00  (-0.4166366E-02)
 number of electron     895.9999663 magnetization 
 augmentation part      199.8082600 magnetization 

  free energy =  -0.143359662495E+04  energy without entropy=  -0.143354806214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0693
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6320: real time    3.6325
       DOS:  cpu time    0.0021: real time    0.0046
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7633: real time    3.7996

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6172023E-02  (-0.6936947E-02)
 number of electron     895.9999663 magnetization 
 augmentation part      199.8024516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.0927  2.0927  2.0014  2.0014  1.3154  1.3154  1.2806  1.2806  1.0361  1.0361
  0.9276  0.9276  0.9141  0.7606  0.7606  0.6642  0.5600  0.5600  0.4529  0.4529
  0.5188  0.5188  0.2604  0.3135  0.3135  0.4006  0.4006  0.5095  0.3443  0.3443
  0.3699  0.3699  0.4235  0.4235  0.4392  0.3877  0.3877

  free energy =  -0.143360279697E+04  energy without entropy=  -0.143355416101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0867
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4645: real time    3.4648
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5939: real time    3.6447

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2212594E-03  (-0.4525160E-03)
 number of electron     895.9999663 magnetization 
 augmentation part      199.8048786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.1856  2.1856  1.9824  1.9824  1.4089  1.2702  1.2702  1.2333  1.1325  0.8445
  0.8445  0.8842  0.8842  0.9678  0.9678  0.6548  0.5877  0.5877  0.5497  0.5497
  0.4455  0.4455  0.2550  0.4159  0.4159  0.3240  0.3240  0.4934  0.4934  0.3427
  0.3427  0.4321  0.4321  0.3850  0.3850  0.3236  0.4026  0.4026

  free energy =  -0.143360301823E+04  energy without entropy=  -0.143355441808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2360(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0711
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1921: real time    2.1923
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2659: real time    2.2919

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1142576E-04  (-0.5315548E-04)
 number of electron     895.9999663 magnetization 
 augmentation part      199.8048786 magnetization 

  free energy =  -0.143360302966E+04  energy without entropy=  -0.143355455186E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.93202-17002.47394-17294.16436  -284.47702  -350.49060  -169.72475
  Hartree  2662.33230  2676.07137  2511.52591  -218.45470  -351.90746  -141.98995
  E(xc)   -3992.70210 -3996.47144 -3992.49241    -1.10442     1.43261     2.74658
  Local    2115.24557  2042.99253  2498.75586   501.49565   701.67124   306.66057
  n-local -2687.27149 -2687.27149 -2687.27149     0.00000     0.00000     0.00000
  augment  1408.65927  1408.65927  1408.65927     0.00000     0.00000     0.00000
  Kinetic 10520.50702 10519.97767 10503.52055     2.03550    -2.36683    -3.24559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.79294   -14.14751   -27.09815    -0.50498    -1.66105    -5.55313
  in kB     -13.34972   -10.04980   -19.24940    -0.35872    -1.17994    -3.94471
  external pressure =      -14.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.49 kB
  Total+kin.     5.206       9.757      -1.491      -0.328       0.082      -3.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60302966 eV

  energy  without entropy=    -1433.55455186  energy(sigma->0) =    -1433.58687039
 
 d Force = 0.1480188E+00[ 0.154E-01, 0.281E+00]  d Energy = 0.1476128E+00 0.406E-03
 d Force = 0.5493227E+01[ 0.370E+01, 0.728E+01]  d Ewald  = 0.5491624E+01 0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.603030  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.204342 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5391: real time    0.6092
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4635.56       4590.14

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4455: real time   15.7540


--------------------------------------- Iteration   2361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0700
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6945: real time    3.6948
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8247: real time    3.8548

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1717068E+00  (-0.4659278E-02)
 number of electron     895.9999551 magnetization 
 augmentation part      199.8043261 magnetization 

  free energy =  -0.143377472505E+04  energy without entropy=  -0.143372378010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0645
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6788: real time    3.6791
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8168: real time    3.8383

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7449756E-02  (-0.8146344E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.8016248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2234  2.2234  1.9325  1.8410  1.3520  1.3520  1.4296  0.9934  0.9934  0.8821
  0.8821  0.7554  0.7554  0.8432  0.7726  0.5744  0.5744  0.4973  0.4973  0.4061
  0.4061  0.5070  0.5070  0.2856  0.2856  0.3352  0.3352  0.3019  0.3877  0.3877
  0.4567  0.3832  0.3832  0.4265  0.4063

  free energy =  -0.143378217480E+04  energy without entropy=  -0.143373136429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0639
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4784: real time    3.4787
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6146: real time    3.6367

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3272978E-03  (-0.4997847E-03)
 number of electron     895.9999552 magnetization 
 augmentation part      199.8017521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.2172  2.2172  1.9645  1.8786  1.3579  1.3579  1.3661  1.0630  1.0630  1.0630
  0.8743  0.7252  0.7252  0.8236  0.6597  0.6597  0.6881  0.4689  0.4689  0.3992
  0.3992  0.5273  0.5273  0.2899  0.2899  0.3348  0.3348  0.4093  0.4093  0.3044
  0.4635  0.3946  0.3946  0.4234  0.3965  0.4015

  free energy =  -0.143378250210E+04  energy without entropy=  -0.143373222550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2361(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2399: real time    2.2401
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3088: real time    2.3307

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1241283E-04  (-0.6122172E-04)
 number of electron     895.9999552 magnetization 
 augmentation part      199.8017521 magnetization 

  free energy =  -0.143378251451E+04  energy without entropy=  -0.143373189189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.93472-17008.02540-17283.18378  -281.77651  -347.95074  -175.42603
  Hartree  2653.08706  2669.31903  2519.82081  -219.52815  -348.65097  -141.12990
  E(xc)   -3992.68084 -3996.58881 -3992.36356    -1.29349     1.35610     2.78367
  Local    2136.55555  2054.76774  2479.23856   500.58993   696.01661   310.59342
  n-local -2686.44638 -2686.44638 -2686.44638     0.00000     0.00000     0.00000
  augment  1408.80450  1408.80450  1408.80450     0.00000     0.00000     0.00000
  Kinetic 10520.59485 10520.03834 10502.12037     2.16473    -2.46071    -2.49767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.65146   -13.76245   -27.64095     0.15651    -1.68971    -5.67651
  in kB     -13.24922    -9.77627   -19.63498     0.11118    -1.20030    -4.03236
  external pressure =      -14.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.49 kB
  Total+kin.     5.066      10.043      -1.625      -0.030       0.211      -3.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.78251451 eV

  energy  without entropy=    -1433.73189189  energy(sigma->0) =    -1433.76564031
 
 d Force = 0.1800934E+00[ 0.467E-01, 0.313E+00]  d Energy = 0.1794849E+00 0.609E-03
 d Force = 0.7574868E+01[ 0.581E+01, 0.934E+01]  d Ewald  = 0.7573522E+01 0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.782515  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.383827 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5299: real time    0.5921
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4638.38       4587.61

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5200: real time   15.7537


--------------------------------------- Iteration   2362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0714
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7878: real time    3.7881
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9147: real time    3.9491

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1986947E+00  (-0.6105946E-02)
 number of electron     895.9999500 magnetization 
 augmentation part      199.8044131 magnetization 

  free energy =  -0.143398119685E+04  energy without entropy=  -0.143392810522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0647
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6880: real time    3.6883
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8251: real time    3.8474

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9237435E-02  (-0.9910697E-02)
 number of electron     895.9999500 magnetization 
 augmentation part      199.7969395 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2217  2.2217  2.0074  1.7829  1.3897  1.3897  1.2285  1.2285  1.1709  1.1709
  0.9904  0.7124  0.7124  0.7230  0.7230  0.7599  0.7599  0.4939  0.4939  0.4005
  0.4005  0.5170  0.5170  0.5120  0.5120  0.2531  0.3336  0.3336  0.3010  0.3314
  0.3314  0.4102  0.4102  0.3766  0.3766  0.4283  0.4283  0.4102

  free energy =  -0.143399043428E+04  energy without entropy=  -0.143393710320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5138: real time    3.5142
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6518: real time    3.6795

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3732970E-03  (-0.5802050E-03)
 number of electron     895.9999500 magnetization 
 augmentation part      199.7989389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.2180  2.2180  2.0081  1.7909  1.4052  1.4052  1.2794  1.2794  1.2126  1.0626
  1.0626  0.7227  0.7227  0.7141  0.7141  0.7672  0.7672  0.4095  0.4095  0.4983
  0.4983  0.5457  0.5457  0.5142  0.5142  0.2466  0.3212  0.3212  0.3009  0.3232
  0.3232  0.4480  0.4480  0.3950  0.3950  0.4328  0.3824  0.3824  0.4034

  free energy =  -0.143399080758E+04  energy without entropy=  -0.143393770021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2362(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0661
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    2.2610: real time    2.2612
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3355: real time    2.3561

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3610863E-04  (-0.6123787E-04)
 number of electron     895.9999500 magnetization 
 augmentation part      199.7989389 magnetization 

  free energy =  -0.143399084369E+04  energy without entropy=  -0.143393772350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.52478-17015.40736-17271.84481  -278.61677  -345.62975  -180.96071
  Hartree  2642.79736  2661.53337  2528.05178  -220.35537  -345.45847  -139.83248
  E(xc)   -3992.62965 -3996.65033 -3992.22215    -1.46071     1.26821     2.81659
  Local    2159.49809  2069.33418  2459.28476   499.08699   690.67245   313.92236
  n-local -2685.53698 -2685.53698 -2685.53698     0.00000     0.00000     0.00000
  augment  1408.96514  1408.96514  1408.96514     0.00000     0.00000     0.00000
  Kinetic 10520.47165 10519.88387 10500.74087     2.12125    -2.53422    -1.71170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.59065   -13.50958   -28.19287     0.77539    -1.68179    -5.76595
  in kB     -13.20602    -9.59664   -20.02703     0.55081    -1.19467    -4.09589
  external pressure =      -14.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.45 kB
  Total+kin.     4.885      10.234      -1.783       0.219       0.349      -3.553


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.99084369 eV

  energy  without entropy=    -1433.93772350  energy(sigma->0) =    -1433.97313696
 
 d Force = 0.2087151E+00[ 0.746E-01, 0.343E+00]  d Energy = 0.2083292E+00 0.386E-03
 d Force = 0.9634136E+01[ 0.789E+01, 0.114E+02]  d Ewald  = 0.9633073E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0400

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.990844  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.592156 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5339: real time    0.6413
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4641.47       4582.69

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6789: real time   16.0096


--------------------------------------- Iteration   2363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0827
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7390: real time    3.7393
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8669: real time    3.9135

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2221261E+00  (-0.7351568E-02)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7963080 magnetization 

  free energy =  -0.143421293367E+04  energy without entropy=  -0.143415484315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0439
     EDDAV:  cpu time    3.6371: real time    3.6374
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0707: real time    0.0708
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8290

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1007905E-01  (-0.1072675E-01)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7897854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.2246  2.2246  1.7510  1.7510  1.4970  1.4970  1.2819  1.0668  1.0668  0.6431
  0.6431  0.7878  0.7878  0.7914  0.7914  0.7683  0.6512  0.6512  0.5077  0.5077
  0.4007  0.4007  0.4889  0.3043  0.3043  0.3510  0.3510  0.3441  0.3441  0.3859
  0.3859  0.4477  0.4197  0.4197  0.3882  0.3882

  free energy =  -0.143422301271E+04  energy without entropy=  -0.143416503609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0701
    SETDIJ:  cpu time    0.0301: real time    0.0302
     EDDAV:  cpu time    3.5151: real time    3.5154
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6630: real time    3.6850

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4575385E-03  (-0.6312668E-03)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7920754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.2220  2.2220  1.7398  1.7398  1.5343  1.5343  1.2821  1.0745  1.0745  0.8773
  0.8773  0.6335  0.6335  0.7930  0.7930  0.7750  0.6772  0.6772  0.5002  0.5002
  0.4478  0.4478  0.3214  0.3214  0.3354  0.3354  0.3091  0.3091  0.3953  0.3953
  0.4239  0.4239  0.4607  0.4607  0.4230  0.4230  0.3761

  free energy =  -0.143422347025E+04  energy without entropy=  -0.143416546816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2363(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0624
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3703: real time    2.3705
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4419: real time    2.4609

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1978262E-04  (-0.7573506E-04)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7920754 magnetization 

  free energy =  -0.143422349003E+04  energy without entropy=  -0.143416541082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.58665-17024.52475-17260.27228  -275.07731  -343.68449  -186.16711
  Hartree  2631.79022  2652.61032  2536.38164  -220.83453  -342.73351  -138.36229
  E(xc)   -3992.54478 -3996.66121 -3992.07071    -1.60302     1.16534     2.84285
  Local    2183.59133  2086.66463  2438.84257   496.94164   686.23663   316.77365
  n-local -2684.57362 -2684.57362 -2684.57362     0.00000     0.00000     0.00000
  augment  1409.14007  1409.14007  1409.14007     0.00000     0.00000     0.00000
  Kinetic 10520.08861 10519.52718 10499.37427     1.91442    -2.56755    -0.92187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.72631   -13.44885   -28.80953     1.34119    -1.58358    -5.83477
  in kB     -13.30239    -9.55350   -20.46508     0.95273    -1.12491    -4.14477
  external pressure =      -14.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.29 kB
  Total+kin.     4.583      10.287      -2.007       0.417       0.527      -3.646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.22349003 eV

  energy  without entropy=    -1434.16541082  energy(sigma->0) =    -1434.20413030
 
 d Force = 0.2329063E+00[ 0.980E-01, 0.368E+00]  d Energy = 0.2326463E+00 0.260E-03
 d Force = 0.1160739E+02[ 0.987E+01, 0.133E+02]  d Ewald  = 0.1160662E+02 0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0711

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.223490  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.824803 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5357: real time    0.6239
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4642.03       4586.20

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7220: real time   16.0803


--------------------------------------- Iteration   2364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7839: real time    3.7843
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9108: real time    3.9379

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2432600E+00  (-0.4854637E-02)
 number of electron     895.9999769 magnetization 
 augmentation part      199.7899545 magnetization 

  free energy =  -0.143446673029E+04  energy without entropy=  -0.143440073865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0748
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6575: real time    3.6579
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8003: real time    3.8264

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8158196E-02  (-0.8851616E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.7832464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.2462  2.2462  1.7335  1.7335  1.5006  1.5006  1.2318  1.2318  1.1053  1.0498
  1.0498  0.7890  0.7890  0.8190  0.8190  0.5692  0.5692  0.7246  0.5629  0.5629
  0.5070  0.5070  0.4401  0.4401  0.3260  0.3260  0.2893  0.2893  0.3437  0.3437
  0.4588  0.4588  0.4456  0.3911  0.3911  0.3728  0.3728  0.3590  0.3840

  free energy =  -0.143447488849E+04  energy without entropy=  -0.143440904268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0681
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4272: real time    3.4275
       DOS:  cpu time    0.0021: real time    0.0440
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    3.5584: real time    3.6461

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3015112E-03  (-0.4997911E-03)
 number of electron     895.9999768 magnetization 
 augmentation part      199.7850255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.2745  2.1103  1.7164  1.7164  1.6792  1.3608  1.1794  1.1794  0.8934  0.6244
  0.6244  0.7654  0.7654  0.7642  0.7642  0.5338  0.5338  0.5889  0.5889  0.4392
  0.4392  0.3142  0.3142  0.4982  0.3390  0.3390  0.3155  0.3612  0.3612  0.4401
  0.4401  0.3511  0.4138  0.4138  0.3833

  free energy =  -0.143447519000E+04  energy without entropy=  -0.143440946743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2364(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0863
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2911: real time    2.2913
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3721: real time    2.4045

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3006277E-04  (-0.6239417E-04)
 number of electron     895.9999768 magnetization 
 augmentation part      199.7850255 magnetization 

  free energy =  -0.143447522006E+04  energy without entropy=  -0.143440952332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0437: real time    0.0438
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.01492-17035.23608-17248.56974  -271.24035  -342.25209  -190.89384
  Hartree  2620.21876  2642.57808  2544.53241  -221.08724  -340.28915  -136.69111
  E(xc)   -3992.42778 -3996.61735 -3991.91908    -1.71915     1.04948     2.86441
  Local    2208.61413  2106.54986  2418.22176   494.33425   682.64509   318.99580
  n-local -2683.56559 -2683.56559 -2683.56559     0.00000     0.00000     0.00000
  augment  1409.32070  1409.32070  1409.32070     0.00000     0.00000     0.00000
  Kinetic 10519.50190 10518.95658 10498.14824     1.57209    -2.54006    -0.12611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98427   -13.64528   -29.46277     1.85960    -1.38674    -5.85085
  in kB     -13.48563    -9.69303   -20.92912     1.32098    -0.98508    -4.15620
  external pressure =      -14.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.03 kB
  Total+kin.     4.217      10.154      -2.280       0.574       0.748      -3.697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.47522006 eV

  energy  without entropy=    -1434.40952332  energy(sigma->0) =    -1434.45332115
 
 d Force = 0.2519317E+00[ 0.116E+00, 0.388E+00]  d Energy = 0.2517300E+00 0.202E-03
 d Force = 0.1343782E+02[ 0.117E+02, 0.152E+02]  d Ewald  = 0.1343730E+02 0.520E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.475220  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.076533 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5385: real time    0.6862
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4644.98       4581.42

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6025: real time   16.0060


--------------------------------------- Iteration   2365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0624
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7846: real time    3.7850
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9124: real time    3.9372

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2571086E+00  (-0.4021836E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7817087 magnetization 

  free energy =  -0.143473229859E+04  energy without entropy=  -0.143465728982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0655
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6694: real time    3.6697
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8293

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7459017E-02  (-0.8128021E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7769507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.2818  2.1466  1.8041  1.8041  1.6264  1.3905  1.2398  1.2398  0.8908  0.8537
  0.8537  0.8058  0.8058  0.6044  0.6044  0.5298  0.5298  0.5731  0.5731  0.5455
  0.5455  0.4645  0.4645  0.2752  0.3434  0.3434  0.3385  0.3385  0.3780  0.3780
  0.4725  0.4725  0.4249  0.4249  0.3579  0.3809  0.4023

  free energy =  -0.143473975761E+04  energy without entropy=  -0.143466469170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0670
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4757: real time    3.4761
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.6148: real time    3.6387

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3127462E-03  (-0.4652966E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7771435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.2816  2.1528  1.8239  1.8239  1.5372  1.5372  1.2373  1.2373  0.9776  0.9776
  0.8921  0.5677  0.5677  0.7377  0.7377  0.7210  0.7210  0.5470  0.5470  0.5412
  0.5412  0.2718  0.3469  0.3469  0.4586  0.4586  0.3438  0.3438  0.3896  0.3896
  0.5006  0.3459  0.3459  0.4607  0.4607  0.4326  0.4326  0.3935

  free energy =  -0.143474007036E+04  energy without entropy=  -0.143466504046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2365(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0846
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1886: real time    2.1888
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2641: real time    2.3013

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7156814E-05  (-0.5031797E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7771435 magnetization 

  free energy =  -0.143474007751E+04  energy without entropy=  -0.143466499821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5606: real time    0.5610
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.71699-17047.35345-17236.82170  -267.18869  -341.44544  -195.00456
  Hartree  2608.28918  2631.40895  2552.46060  -220.98590  -338.44520  -134.35800
  E(xc)   -3992.28823 -3996.52150 -3991.77534    -1.80673     0.91382     2.88569
  Local    2234.15947  2128.89207  2397.58076   491.15578   680.33282   319.97885
  n-local -2682.50177 -2682.50177 -2682.50177     0.00000     0.00000     0.00000
  augment  1409.49838  1409.49838  1409.49838     0.00000     0.00000     0.00000
  Kinetic 10518.72444 10518.13809 10497.00225     1.12411    -2.46037     0.61054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.46699   -14.07070   -30.18829     2.29857    -1.10437    -5.88747
  in kB     -13.82854    -9.99524   -21.44450     1.63281    -0.78450    -4.18221
  external pressure =      -15.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.65 kB
  Total+kin.     3.716       9.856      -2.631       0.673       0.999      -3.759


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.74007751 eV

  energy  without entropy=    -1434.66499821  energy(sigma->0) =    -1434.71505108
 
 d Force = 0.2652218E+00[ 0.129E+00, 0.402E+00]  d Energy = 0.2648574E+00 0.364E-03
 d Force = 0.1507193E+02[ 0.133E+02, 0.168E+02]  d Ewald  = 0.1507163E+02 0.298E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1788


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.740078  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.341390 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5349: real time    0.6756
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4647.09       4578.61

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5495: real time   15.9673


--------------------------------------- Iteration   2366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1247
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7047: real time    3.7050
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.9196

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2650090E+00  (-0.3394666E-02)
 number of electron     896.0000083 magnetization 
 augmentation part      199.7737379 magnetization 

  free energy =  -0.143500507934E+04  energy without entropy=  -0.143492054318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0734
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6597: real time    3.6601
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8033: real time    3.8278

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6602511E-02  (-0.7247346E-02)
 number of electron     896.0000083 magnetization 
 augmentation part      199.7666707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.2934  2.0490  1.6842  1.6842  1.7174  1.3405  1.3405  1.1554  1.1554  0.8788
  0.8788  0.9100  0.6222  0.6222  0.6939  0.6939  0.5003  0.5003  0.5935  0.4821
  0.4821  0.3517  0.3517  0.4813  0.4813  0.2873  0.2873  0.4286  0.4286  0.3914
  0.3914  0.3460  0.3460  0.3735  0.3735

  free energy =  -0.143501168185E+04  energy without entropy=  -0.143492736229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.1026
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.5046: real time    3.5049
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6428: real time    3.7027

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2592624E-03  (-0.4177389E-03)
 number of electron     896.0000083 magnetization 
 augmentation part      199.7678501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.3027  2.0513  1.7320  1.7320  1.7112  1.2415  1.2415  1.2410  1.2410  0.8897
  0.8897  0.9282  0.6200  0.6200  0.6722  0.6722  0.5006  0.5006  0.6354  0.5847
  0.5847  0.4403  0.4403  0.3403  0.3403  0.2840  0.3823  0.3823  0.4728  0.4324
  0.4324  0.3191  0.3396  0.3396  0.3722  0.4042

  free energy =  -0.143501194111E+04  energy without entropy=  -0.143492780607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2366(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0739: real time    0.1106
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1897: real time    2.1899
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2914: real time    2.3279

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1561055E-04  (-0.4696467E-04)
 number of electron     896.0000083 magnetization 
 augmentation part      199.7678501 magnetization 

  free energy =  -0.143501195672E+04  energy without entropy=  -0.143492779706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5698: real time    0.5701
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.61144-17060.65228-17225.09323  -263.00488  -341.34824  -198.37961
  Hartree  2595.93167  2619.47608  2560.22157  -220.58328  -336.84792  -131.90386
  E(xc)   -3992.12745 -3996.37635 -3991.63901    -1.86669     0.76088     2.90558
  Local    2260.30085  2153.10696  2377.01521   487.49713   679.01507   320.24874
  n-local -2681.44890 -2681.44890 -2681.44890     0.00000     0.00000     0.00000
  augment  1409.66698  1409.66698  1409.66698     0.00000     0.00000     0.00000
  Kinetic 10517.82858 10517.11266 10496.00732     0.60232    -2.32045     1.27972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.09119   -14.74635   -30.90154     2.64462    -0.74067    -5.84943
  in kB     -14.27194   -10.47519   -21.95116     1.87863    -0.52614    -4.15519
  external pressure =      -15.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.17 kB
  Total+kin.     3.139       9.378      -2.999       0.713       1.273      -3.765


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.01195672 eV

  energy  without entropy=    -1434.92779706  energy(sigma->0) =    -1434.98390350
 
 d Force = 0.2725625E+00[ 0.135E+00, 0.410E+00]  d Energy = 0.2718792E+00 0.683E-03
 d Force = 0.1646488E+02[ 0.147E+02, 0.183E+02]  d Ewald  = 0.1646476E+02 0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.011957  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.613269 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5209: real time    0.6007
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4650.05       4579.03

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5267: real time   15.9083


--------------------------------------- Iteration   2367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0694
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7287: real time    3.7290
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8579: real time    3.8892

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2656308E+00  (-0.3406425E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7629742 magnetization 

  free energy =  -0.143527757194E+04  energy without entropy=  -0.143518650128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0784
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    3.6723: real time    3.6726
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8125: real time    3.8458

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7268850E-02  (-0.7879016E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7580750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.2824  2.0293  1.7092  1.7092  1.7344  1.4226  1.4226  1.1819  1.1819  0.9946
  0.9946  0.9196  0.7612  0.7612  0.5286  0.5286  0.6589  0.6589  0.5455  0.5455
  0.4949  0.4949  0.5967  0.3615  0.3615  0.2782  0.2782  0.4680  0.4680  0.3695
  0.3695  0.4355  0.4355  0.3412  0.3412  0.3461  0.4139  0.3768

  free energy =  -0.143528484079E+04  energy without entropy=  -0.143519400969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4147: real time    3.4171
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0615
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5436: real time    3.5841

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2456991E-03  (-0.4390755E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7591551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.2833  2.0418  1.7133  1.7133  1.6351  1.4567  1.4567  1.2568  1.2568  1.0353
  1.0353  0.9180  0.8450  0.8450  0.5728  0.5728  0.6326  0.6326  0.6298  0.5066
  0.5066  0.5150  0.5150  0.4619  0.4619  0.3720  0.3720  0.2772  0.2772  0.3649
  0.3649  0.3447  0.3447  0.3456  0.4251  0.4251  0.4108  0.4108  0.4039

  free energy =  -0.143528508649E+04  energy without entropy=  -0.143519401723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2367(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.1207
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.2392: real time    2.2394
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3150: real time    2.3880

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2343389E-05  (-0.5305578E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7591551 magnetization 

  free energy =  -0.143528508884E+04  energy without entropy=  -0.143519412612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0394: real time    0.0396
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.63177-17074.87915-17213.43142  -258.76931  -342.00999  -200.92123
  Hartree  2582.88598  2607.42426  2567.68341  -219.91730  -335.82307  -129.18041
  E(xc)   -3991.93735 -3996.17708 -3991.50225    -1.89888     0.59510     2.92663
  Local    2287.39421  2178.42242  2356.86705   483.44574   679.10376   319.58147
  n-local -2680.44218 -2680.44218 -2680.44218     0.00000     0.00000     0.00000
  augment  1409.87322  1409.87322  1409.87322     0.00000     0.00000     0.00000
  Kinetic 10516.84406 10515.91953 10495.14925     0.03748    -2.13846     1.81540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.64532   -15.49046   -31.43439     2.89774    -0.27266    -5.77815
  in kB     -14.66557   -11.00378   -22.32968     2.05843    -0.19369    -4.10455
  external pressure =      -16.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.74 kB
  Total+kin.     2.635       8.848      -3.264       0.698       1.588      -3.745


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28508884 eV

  energy  without entropy=    -1435.19412612  energy(sigma->0) =    -1435.25476793
 
 d Force = 0.2739990E+00[ 0.136E+00, 0.412E+00]  d Energy = 0.2731321E+00 0.867E-03
 d Force = 0.1758521E+02[ 0.157E+02, 0.194E+02]  d Ewald  = 0.1758520E+02 0.107E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1187


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0665

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.285089  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.886401 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5391: real time    0.7467
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36840.66 KBytes
  max/ min on nodes  :       4651.03       4577.77

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4813: real time   16.0295


--------------------------------------- Iteration   2368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0793
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7243: real time    3.7246
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8552: real time    3.8943

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2612230E+00  (-0.4006743E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7581936 magnetization 

  free energy =  -0.143554630947E+04  energy without entropy=  -0.143545187815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6521: real time    3.6525
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7893: real time    3.8139

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7164676E-02  (-0.7767189E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.7522272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2648  1.9590  1.8521  1.8521  1.5019  1.5019  1.3053  1.0369  1.0177  1.0177
  0.9177  0.9177  0.8756  0.6134  0.6134  0.5347  0.5347  0.6006  0.5535  0.5535
  0.4331  0.4331  0.2614  0.2614  0.4890  0.4890  0.3731  0.3731  0.3330  0.3330
  0.4602  0.4348  0.4348  0.3417  0.3941  0.3941

  free energy =  -0.143555347415E+04  energy without entropy=  -0.143545921392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0687
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3532: real time    3.3535
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4848: real time    3.5178

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2596604E-03  (-0.4287387E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.7524839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.3255  2.0317  1.8041  1.8041  1.5065  1.5065  1.3005  0.8092  0.8092  1.0369
  0.9713  0.9623  0.9623  0.9063  0.9063  0.4711  0.4711  0.6192  0.5327  0.5327
  0.5528  0.5528  0.4892  0.4892  0.2889  0.2889  0.4402  0.4402  0.3304  0.3304
  0.3701  0.3701  0.3912  0.3912  0.4054  0.3431  0.3791

  free energy =  -0.143555373381E+04  energy without entropy=  -0.143545955105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2368(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0708
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1782: real time    2.1784
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2425: real time    2.2775

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1274988E-04  (-0.5138286E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.7524839 magnetization 

  free energy =  -0.143555374656E+04  energy without entropy=  -0.143545940279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.72154-17089.76045-17201.86849  -254.55888  -343.44814  -202.55523
  Hartree  2570.02400  2595.15305  2574.97185  -218.98228  -335.45722  -126.25027
  E(xc)   -3991.72657 -3995.92719 -3991.37172    -1.90419     0.41432     2.94613
  Local    2314.48979  2204.73075  2337.06506   479.01953   680.72689   317.93158
  n-local -2679.51200 -2679.51200 -2679.51200     0.00000     0.00000     0.00000
  augment  1410.11168  1410.11168  1410.11168     0.00000     0.00000     0.00000
  Kinetic 10515.80721 10514.54525 10494.43275    -0.52224    -1.93992     2.22453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.15890   -16.29038   -31.80234     3.05194     0.29592    -5.70325
  in kB     -15.03040   -11.57200   -22.59105     2.16797     0.21021    -4.05135
  external pressure =      -16.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.34 kB
  Total+kin.     2.181       8.276      -3.434       0.630       1.939      -3.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.55374656 eV

  energy  without entropy=    -1435.45940279  energy(sigma->0) =    -1435.52229864
 
 d Force = 0.2691274E+00[ 0.130E+00, 0.408E+00]  d Energy = 0.2686577E+00 0.470E-03
 d Force = 0.1840838E+02[ 0.165E+02, 0.203E+02]  d Ewald  = 0.1840841E+02-0.224E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0426

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.553747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.155059 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5417: real time    0.6084
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36836.72 KBytes
  max/ min on nodes  :       4651.59       4577.06

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3468: real time   15.6635


--------------------------------------- Iteration   2369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0678
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7118: real time    3.7122
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8428: real time    3.8708

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2494426E+00  (-0.4224241E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.7528010 magnetization 

  free energy =  -0.143580317637E+04  energy without entropy=  -0.143570893057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0686
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5851: real time    3.5854
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7170: real time    3.7499

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8199558E-02  (-0.8924840E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7447526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.3197  2.1039  1.7967  1.7967  1.5092  1.5092  1.3164  1.1691  1.0415  1.0415
  1.0760  0.8759  0.8759  0.8879  0.8879  0.5768  0.5768  0.6360  0.6360  0.5127
  0.5127  0.4670  0.4670  0.2562  0.2562  0.4784  0.4784  0.4740  0.4740  0.3183
  0.3183  0.3753  0.3753  0.4229  0.4229  0.3814  0.3814  0.3586  0.3252

  free energy =  -0.143581137593E+04  energy without entropy=  -0.143571736115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4631: real time    3.4634
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5934: real time    3.6277

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3390608E-03  (-0.4751256E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7470108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.2752  1.9734  1.7963  1.7963  1.2271  1.2271  1.2570  1.0056  1.0056  0.8506
  0.8506  0.9456  0.9456  0.7653  0.7653  0.6239  0.6239  0.5427  0.5427  0.4725
  0.4725  0.2274  0.5079  0.5079  0.2600  0.2844  0.3255  0.3255  0.3632  0.3632
  0.4370  0.4370  0.4188  0.4188  0.4034

  free energy =  -0.143581171499E+04  energy without entropy=  -0.143571783195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2369(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0674
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2332: real time    2.2335
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3076: real time    2.3292

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1056156E-04  (-0.6198079E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7470108 magnetization 

  free energy =  -0.143581172555E+04  energy without entropy=  -0.143571798769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.82700-17105.01564-17190.42649  -250.44514  -345.64815  -203.23186
  Hartree  2557.04788  2582.30660  2582.22032  -217.67678  -335.45511  -122.85382
  E(xc)   -3991.50462 -3995.64522 -3991.25488    -1.88455     0.21674     2.97000
  Local    2341.63692  2231.94052  2317.35204   474.12886   683.54191   315.01410
  n-local -2678.65289 -2678.65289 -2678.65289     0.00000     0.00000     0.00000
  augment  1410.35372  1410.35372  1410.35372     0.00000     0.00000     0.00000
  Kinetic 10514.79047 10513.11130 10493.87336    -1.04439    -1.73287     2.45874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.78699   -17.23307   -32.16629     3.07800     0.92251    -5.64285
  in kB     -15.47657   -12.24165   -22.84959     2.18648     0.65531    -4.00844
  external pressure =      -16.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.88 kB
  Total+kin.     1.663       7.602      -3.623       0.491       2.299      -3.716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.81172555 eV

  energy  without entropy=    -1435.71798769  energy(sigma->0) =    -1435.78047960
 
 d Force = 0.2581623E+00[ 0.119E+00, 0.398E+00]  d Energy = 0.2579790E+00 0.183E-03
 d Force = 0.1891898E+02[ 0.170E+02, 0.209E+02]  d Ewald  = 0.1891899E+02-0.664E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0414

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.811726  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.413038 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5407: real time    0.6085
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36829.83 KBytes
  max/ min on nodes  :       4649.34       4576.08

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4367: real time   15.7390


--------------------------------------- Iteration   2370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0654
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.7309: real time    3.7333
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8610: real time    3.8891

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2315302E+00  (-0.5280480E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7460005 magnetization 

  free energy =  -0.143604324521E+04  energy without entropy=  -0.143595258353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0700
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6215: real time    3.6218
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.7876

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9793740E-02  (-0.1043215E-01)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7353918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2905  1.9995  1.8336  1.8336  1.4229  1.4229  1.2961  1.0990  1.0990  0.9605
  0.9605  0.8433  0.8433  0.8111  0.8111  0.6204  0.6204  0.5420  0.5420  0.5008
  0.5008  0.4342  0.4342  0.2337  0.2468  0.5005  0.5005  0.4744  0.4744  0.3421
  0.3421  0.3135  0.3495  0.3495  0.4479  0.3898  0.4114

  free energy =  -0.143605303895E+04  energy without entropy=  -0.143596241090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0693
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4252: real time    3.4255
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5555: real time    3.5894

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2944519E-03  (-0.5394581E-03)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7383945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.3055  1.9832  1.9008  1.9008  1.4409  1.4409  1.2872  1.1020  1.1020  0.9476
  0.9476  0.8961  0.8961  0.8469  0.6600  0.6600  0.7127  0.5473  0.5473  0.5846
  0.5846  0.4610  0.4610  0.2143  0.4267  0.4267  0.5125  0.5125  0.2668  0.3778
  0.3778  0.3073  0.3387  0.3387  0.3976  0.3976  0.4333  0.4266

  free energy =  -0.143605333340E+04  energy without entropy=  -0.143596268055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2370(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2450: real time    2.2452
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3084: real time    2.3398

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1397164E-04  (-0.6025977E-04)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7383945 magnetization 

  free energy =  -0.143605334737E+04  energy without entropy=  -0.143596251057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.89163-17120.36594-17179.12361  -246.49095  -348.56947  -202.92516
  Hartree  2543.85565  2569.67787  2588.93364  -216.08067  -335.66564  -119.47191
  E(xc)   -3991.29781 -3995.34881 -3991.17323    -1.83876     0.00022     2.99426
  Local    2368.90037  2258.99153  2298.25060   468.96313   687.33370   311.26772
  n-local -2677.86499 -2677.86499 -2677.86499     0.00000     0.00000     0.00000
  augment  1410.54249  1410.54249  1410.54249     0.00000     0.00000     0.00000
  Kinetic 10513.80595 10511.54729 10493.42819    -1.51450    -1.53402     2.54316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.58143   -18.45202   -32.63838     3.03825     1.56479    -5.59193
  in kB     -16.04090   -13.10754   -23.18494     2.15825     1.11156    -3.97227
  external pressure =      -17.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.29 kB
  Total+kin.     1.041       6.732      -3.907       0.329       2.638      -3.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05334737 eV

  energy  without entropy=    -1435.96251057  energy(sigma->0) =    -1436.02306844
 
 d Force = 0.2419724E+00[ 0.102E+00, 0.382E+00]  d Energy = 0.2416218E+00 0.351E-03
 d Force = 0.1911198E+02[ 0.171E+02, 0.211E+02]  d Ewald  = 0.1911194E+02 0.376E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0493

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.053347  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.654660 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5275: real time    0.5925
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36833.20 KBytes
  max/ min on nodes  :       4652.44       4576.50

    ORTHCH:  cpu time    0.2523: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4468: real time   15.7687


--------------------------------------- Iteration   2371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0662
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7090: real time    3.7093
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8413: real time    3.8667

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2100889E+00  (-0.4794571E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.7317565 magnetization 

  free energy =  -0.143626342227E+04  energy without entropy=  -0.143617725123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6004: real time    3.6007
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7415: real time    3.7648

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9671314E-02  (-0.1039490E-01)
 number of electron     895.9999775 magnetization 
 augmentation part      199.7259012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  1.9811  1.9811  1.8009  1.8009  1.7365  1.1986  1.1986  1.2017  1.1090  1.1090
  0.8922  0.8922  0.7050  0.7050  0.7447  0.7447  0.5618  0.5618  0.4517  0.4517
  0.2205  0.5249  0.5249  0.4326  0.4326  0.2892  0.2892  0.4676  0.3336  0.3336
  0.3716  0.3716  0.4135  0.4135  0.4174

  free energy =  -0.143627309358E+04  energy without entropy=  -0.143618684321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0699
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3503: real time    3.3508
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4927: real time    3.5165

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3325050E-03  (-0.5393859E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.7271774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  1.9428  1.9428  1.8142  1.8142  1.8645  1.2157  1.2157  1.1960  1.1379  1.1379
  0.9033  0.9033  0.8178  0.8178  0.6907  0.6907  0.5526  0.5526  0.4383  0.4383
  0.2215  0.4512  0.4512  0.5256  0.5256  0.5020  0.2909  0.2909  0.4320  0.4320
  0.3381  0.3381  0.4049  0.4049  0.3775  0.3775

  free energy =  -0.143627342608E+04  energy without entropy=  -0.143618740879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2371(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0671
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3330: real time    2.3332
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3974: real time    2.4279

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2267953E-04  (-0.6102046E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.7271774 magnetization 

  free energy =  -0.143627344876E+04  energy without entropy=  -0.143618738671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5542: real time    0.5544
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.85391-17135.54830-17167.97317  -242.74879  -352.14777  -201.63207
  Hartree  2531.02121  2557.21508  2595.56664  -214.19334  -336.81438  -115.73939
  E(xc)   -3991.11028 -3995.05242 -3991.12402    -1.76619    -0.22957     3.01817
  Local    2395.76167  2285.78214  2279.44811   463.51159   692.82475   306.32162
  n-local -2677.12228 -2677.12228 -2677.12228     0.00000     0.00000     0.00000
  augment  1410.67772  1410.67772  1410.67772     0.00000     0.00000     0.00000
  Kinetic 10512.84441 10509.93356 10493.03587    -1.92981    -1.37464     2.44936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.41293   -19.74598   -33.12260     2.87346     2.25838    -5.58231
  in kB     -16.63157   -14.02672   -23.52891     2.04119     1.60426    -3.96544
  external pressure =      -18.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.67 kB
  Total+kin.     0.403       5.811      -4.216       0.104       2.985      -3.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27344876 eV

  energy  without entropy=    -1436.18738671  energy(sigma->0) =    -1436.24476141
 
 d Force = 0.2209297E+00[ 0.803E-01, 0.362E+00]  d Energy = 0.2201014E+00 0.828E-03
 d Force = 0.1899441E+02[ 0.169E+02, 0.211E+02]  d Ewald  = 0.1899427E+02 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0752

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.273449  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.874761 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5304: real time    0.5906
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4653.00       4578.05

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.4288: real time   15.7292


--------------------------------------- Iteration   2372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7236: real time    3.7240
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8557: real time    3.8843

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1855565E+00  (-0.4695473E-02)
 number of electron     895.9999430 magnetization 
 augmentation part      199.7220209 magnetization 

  free energy =  -0.143645898258E+04  energy without entropy=  -0.143637784215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0682
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.6017: real time    3.6021
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7352: real time    3.7668

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9580404E-02  (-0.1038934E-01)
 number of electron     895.9999430 magnetization 
 augmentation part      199.7218919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  1.9969  1.9969  1.8627  1.8627  1.9280  1.3045  1.1811  1.1811  1.1927  1.1927
  0.9601  0.9601  0.8483  0.8483  0.6217  0.6217  0.6818  0.6818  0.4637  0.4637
  0.2243  0.4935  0.4935  0.4446  0.4446  0.5224  0.5224  0.4792  0.4169  0.4169
  0.4343  0.3034  0.3034  0.3332  0.3332  0.3562  0.3729  0.3729

  free energy =  -0.143646856298E+04  energy without entropy=  -0.143638759567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4545: real time    3.4549
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5886: real time    3.6196

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3090378E-03  (-0.5993517E-03)
 number of electron     895.9999430 magnetization 
 augmentation part      199.7194749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.0552  2.0552  2.0442  1.8399  1.8399  1.4199  1.1784  1.1784  1.1577  1.1577
  0.9927  0.9522  0.9522  0.7588  0.7588  0.6692  0.6692  0.6627  0.4560  0.4560
  0.5044  0.5044  0.5320  0.5320  0.2247  0.4697  0.4697  0.4989  0.3002  0.3002
  0.3261  0.3261  0.4396  0.4163  0.4163  0.3786  0.3786  0.3999  0.3512

  free energy =  -0.143646887202E+04  energy without entropy=  -0.143638785522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2372(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0666
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3523: real time    2.3526
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4164: real time    2.4468

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2926173E-04  (-0.6820438E-04)
 number of electron     895.9999430 magnetization 
 augmentation part      199.7194749 magnetization 

  free energy =  -0.143646890128E+04  energy without entropy=  -0.143638789218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17244.64190-17150.32020-17156.98959  -239.26258  -356.30332  -199.37076
  Hartree  2518.10685  2545.35806  2601.83063  -212.19974  -338.09080  -111.80736
  E(xc)   -3990.91282 -3994.73501 -3991.07927    -1.67163    -0.47222     3.04413
  Local    2422.58930  2311.63873  2261.30814   458.03885   699.07300   300.35256
  n-local -2676.54700 -2676.54700 -2676.54700     0.00000     0.00000     0.00000
  augment  1410.83163  1410.83163  1410.83163     0.00000     0.00000     0.00000
  Kinetic 10512.00963 10508.42241 10492.80588    -2.27754    -1.25851     2.18940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.19580   -20.98285   -33.47106     2.62736     2.94815    -5.59202
  in kB     -17.18769   -14.90534   -23.77645     1.86637     2.09424    -3.97234
  external pressure =      -18.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.10 kB
  Total+kin.    -0.194       4.936      -4.443      -0.154       3.301      -3.827


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46890128 eV

  energy  without entropy=    -1436.38789218  energy(sigma->0) =    -1436.44189825
 
 d Force = 0.1963309E+00[ 0.561E-01, 0.337E+00]  d Energy = 0.1954525E+00 0.878E-03
 d Force = 0.1857620E+02[ 0.165E+02, 0.207E+02]  d Ewald  = 0.1857595E+02 0.248E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0494

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.468901  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.070214 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5272: real time    0.5870
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36841.78 KBytes
  max/ min on nodes  :       4654.83       4577.77

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5820: real time   15.8971


--------------------------------------- Iteration   2373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0768
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6843: real time    3.6849
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8156: real time    3.8525

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1588806E+00  (-0.4634171E-02)
 number of electron     895.9999201 magnetization 
 augmentation part      199.7190765 magnetization 

  free energy =  -0.143662775265E+04  energy without entropy=  -0.143655127417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5878: real time    3.5883
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7208: real time    3.7631

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9804895E-02  (-0.1039212E-01)
 number of electron     895.9999201 magnetization 
 augmentation part      199.7128898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  1.9198  1.9198  1.9306  1.9306  1.7255  1.7255  1.1258  1.1258  1.0582  0.9993
  0.8594  0.8594  0.6723  0.6723  0.5649  0.5649  0.7428  0.7428  0.4610  0.4610
  0.4459  0.4459  0.5289  0.5289  0.2237  0.5004  0.2641  0.3136  0.3136  0.3537
  0.3537  0.3960  0.3960  0.4110  0.3708  0.3708

  free energy =  -0.143663755754E+04  energy without entropy=  -0.143656110799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0654
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3188: real time    3.3192
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4512: real time    3.4808

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3682234E-03  (-0.5405497E-03)
 number of electron     895.9999201 magnetization 
 augmentation part      199.7134780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.0378  2.0378  1.9431  1.9431  1.6394  1.6394  1.1110  1.1110  1.0501  1.0501
  0.9019  0.9019  0.5887  0.5887  0.6816  0.6816  0.7568  0.7568  0.4685  0.4685
  0.1812  0.5454  0.5454  0.3933  0.3933  0.5003  0.4504  0.4504  0.2729  0.3463
  0.3463  0.3179  0.3179  0.3964  0.3964  0.4083  0.3673

  free energy =  -0.143663792577E+04  energy without entropy=  -0.143656133124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2373(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0687
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2772: real time    2.2775
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3517: real time    2.3735

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3794279E-04  (-0.5928367E-04)
 number of electron     895.9999201 magnetization 
 augmentation part      199.7134780 magnetization 

  free energy =  -0.143663796371E+04  energy without entropy=  -0.143656152771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.16882-17164.46878-17146.19080  -236.06307  -360.94582  -196.17875
  Hartree  2505.73946  2533.91179  2607.95247  -209.84471  -339.63791  -107.75138
  E(xc)   -3990.72296 -3994.41760 -3991.05429    -1.55475    -0.72934     3.06919
  Local    2448.68948  2336.50164  2243.59860   452.31041   706.12192   293.45705
  n-local -2676.05081 -2676.05081 -2676.05081     0.00000     0.00000     0.00000
  augment  1410.97991  1410.97991  1410.97991     0.00000     0.00000     0.00000
  Kinetic 10511.22983 10507.00447 10492.65012    -2.56487    -1.17569     1.79295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.93538   -22.17087   -33.74627     2.28301     3.63315    -5.61094
  in kB     -17.71305   -15.74926   -23.97194     1.62175     2.58084    -3.98578
  external pressure =      -19.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.43 kB
  Total+kin.    -0.758       4.104      -4.630      -0.456       3.590      -3.908


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.63796371 eV

  energy  without entropy=    -1436.56152771  energy(sigma->0) =    -1436.61248504
 
 d Force = 0.1698561E+00[ 0.300E-01, 0.310E+00]  d Energy = 0.1690624E+00 0.794E-03
 d Force = 0.1787688E+02[ 0.157E+02, 0.200E+02]  d Ewald  = 0.1787649E+02 0.388E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0699

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.637964  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.239276 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5352: real time    0.5992
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4654.12       4574.67

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.2994: real time   15.6375


--------------------------------------- Iteration   2374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0659
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7067: real time    3.7072
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8395: real time    3.8661

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1307533E+00  (-0.5215215E-02)
 number of electron     895.9999134 magnetization 
 augmentation part      199.7118097 magnetization 

  free energy =  -0.143676867905E+04  energy without entropy=  -0.143669615498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0852
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.5723: real time    3.5727
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7049: real time    3.7544

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1099618E-01  (-0.1161044E-01)
 number of electron     895.9999134 magnetization 
 augmentation part      199.7075739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.0737  2.0737  1.9156  1.9156  1.6283  1.6283  1.2114  1.2114  0.9680  0.9680
  1.0333  1.0333  0.9678  0.6542  0.6542  0.6653  0.6653  0.6672  0.6672  0.4743
  0.4743  0.2052  0.4388  0.4388  0.5592  0.4897  0.4897  0.4998  0.2770  0.3432
  0.3432  0.3175  0.3175  0.3909  0.3909  0.3946  0.3946  0.3932  0.3742

  free energy =  -0.143677967523E+04  energy without entropy=  -0.143670686191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0700
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3322: real time    3.3326
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4664: real time    3.5004

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4261351E-03  (-0.5870727E-03)
 number of electron     895.9999134 magnetization 
 augmentation part      199.7085095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.1185  2.0666  1.8956  1.8956  1.6129  1.6129  1.3813  0.9985  0.9985  0.8679
  0.8679  0.8935  0.6230  0.6230  0.7089  0.7089  0.5609  0.5609  0.5112  0.5112
  0.5152  0.4073  0.4073  0.2423  0.4547  0.4547  0.3322  0.3322  0.2829  0.3677
  0.3677  0.3063  0.3451  0.4162  0.3807

  free energy =  -0.143678010137E+04  energy without entropy=  -0.143670750502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2374(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0660
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3770: real time    2.3773
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4412: real time    2.4710

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4199242E-04  (-0.7322891E-04)
 number of electron     895.9999134 magnetization 
 augmentation part      199.7085095 magnetization 

  free energy =  -0.143678014336E+04  energy without entropy=  -0.143670728118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5571: real time    0.5572
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.33242-17177.81060-17135.60213  -233.17044  -365.97862  -192.11083
  Hartree  2493.55476  2523.28724  2613.84097  -207.49342  -341.27018  -103.69163
  E(xc)   -3990.53430 -3994.10203 -3991.04009    -1.41784    -0.99789     3.09018
  Local    2474.37952  2359.80742  2226.48144   446.76175   713.67092   285.79611
  n-local -2675.67227 -2675.67227 -2675.67227     0.00000     0.00000     0.00000
  augment  1411.13347  1411.13347  1411.13347     0.00000     0.00000     0.00000
  Kinetic 10510.52887 10505.75317 10492.58499    -2.80492    -1.12462     1.30480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.57384   -23.23507   -33.90510     1.87513     4.29962    -5.61138
  in kB     -18.16659   -16.50522   -24.08477     1.33201     3.05427    -3.98609
  external pressure =      -19.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.88 kB
  Total+kin.    -1.250       3.369      -4.745      -0.779       3.845      -3.987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.78014336 eV

  energy  without entropy=    -1436.70728118  energy(sigma->0) =    -1436.75585597
 
 d Force = 0.1428028E+00[ 0.395E-02, 0.282E+00]  d Energy = 0.1421796E+00 0.623E-03
 d Force = 0.1691731E+02[ 0.147E+02, 0.191E+02]  d Ewald  = 0.1691678E+02 0.532E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0232

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.780143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.381456 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5297: real time    0.6100
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36841.64 KBytes
  max/ min on nodes  :       4647.09       4574.81

    ORTHCH:  cpu time    0.2529: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4034: real time   15.7123


--------------------------------------- Iteration   2375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7124: real time    3.7128
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8457: real time    3.8729

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1053966E+00  (-0.4945419E-02)
 number of electron     895.9999289 magnetization 
 augmentation part      199.7086211 magnetization 

  free energy =  -0.143688549798E+04  energy without entropy=  -0.143681494627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5715: real time    3.5719
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7046: real time    3.7390

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1087039E-01  (-0.1156219E-01)
 number of electron     895.9999289 magnetization 
 augmentation part      199.7012027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.0621  2.0276  1.9555  1.6803  1.6803  1.6361  1.6361  1.0854  1.0854  0.8728
  0.8728  0.8333  0.8333  0.6763  0.6763  0.6026  0.6026  0.7165  0.5339  0.5339
  0.2178  0.5174  0.5174  0.4112  0.4112  0.2622  0.4336  0.4336  0.3819  0.3819
  0.3309  0.3309  0.4269  0.3255  0.3455  0.3455  0.3688

  free energy =  -0.143689636837E+04  energy without entropy=  -0.143682598480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0704
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3608: real time    3.3613
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4939: real time    3.5278

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4714984E-03  (-0.5880482E-03)
 number of electron     895.9999289 magnetization 
 augmentation part      199.7024819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1040  2.0653  2.0653  1.6960  1.6960  1.5819  1.5819  1.1214  1.1214  0.8180
  0.8180  0.7792  0.7792  0.8443  0.7774  0.7774  0.6141  0.6141  0.5374  0.5374
  0.1948  0.5019  0.5019  0.4220  0.4220  0.4675  0.4675  0.2635  0.4012  0.4012
  0.3708  0.3708  0.3341  0.3341  0.3253  0.3413  0.3413  0.3739

  free energy =  -0.143689683987E+04  energy without entropy=  -0.143682660542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2375(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0698
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.3142: real time    2.3145
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3774: real time    2.4116

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3476848E-04  (-0.6385516E-04)
 number of electron     895.9999289 magnetization 
 augmentation part      199.7024819 magnetization 

  free energy =  -0.143689687464E+04  energy without entropy=  -0.143682666844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.01580-17190.19736-17125.25688  -230.59489  -371.30620  -187.23711
  Hartree  2481.95398  2513.34024  2620.03151  -204.85280  -343.25997   -99.62305
  E(xc)   -3990.35582 -3993.80517 -3991.04870    -1.26385    -1.28129     3.10186
  Local    2499.09493  2381.52845  2209.37199   441.08553   721.83888   277.39611
  n-local -2675.35186 -2675.35186 -2675.35186     0.00000     0.00000     0.00000
  augment  1411.25388  1411.25388  1411.25388     0.00000     0.00000     0.00000
  Kinetic 10509.81508 10504.65139 10492.57630    -3.00011    -1.07770     0.77404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.23709   -24.21190   -34.05524     1.37389     4.91372    -5.58815
  in kB     -18.63773   -17.19913   -24.19142     0.97596     3.49050    -3.96959
  external pressure =      -20.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.31 kB
  Total+kin.    -1.763       2.710      -4.864      -1.145       4.043      -4.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.89687464 eV

  energy  without entropy=    -1436.82666844  energy(sigma->0) =    -1436.87347257
 
 d Force = 0.1173481E+00[-0.198E-01, 0.254E+00]  d Energy = 0.1167313E+00 0.617E-03
 d Force = 0.1572542E+02[ 0.135E+02, 0.180E+02]  d Ewald  = 0.1572477E+02 0.657E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.896875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.498187 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5268: real time    0.6286
    FEWALD:  cpu time    0.0078: real time    0.0082

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4647.80       4577.20

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3867: real time   15.7005


--------------------------------------- Iteration   2376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0744
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7021: real time    3.7026
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8375: real time    3.8687

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8334057E-01  (-0.4313198E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6993110 magnetization 

  free energy =  -0.143698018044E+04  energy without entropy=  -0.143691141939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0709
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5961: real time    3.5967
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7366: real time    3.7633

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1049996E-01  (-0.1107766E-01)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6990900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.1226  2.1226  2.0511  1.7952  1.5055  1.3971  1.3971  0.9989  0.8973  0.8973
  0.8200  0.8200  0.7205  0.7205  0.0999  0.5929  0.5929  0.5599  0.5599  0.4582
  0.4582  0.5656  0.5359  0.2599  0.3954  0.3954  0.3106  0.3106  0.3756  0.3756
  0.3416  0.4071  0.3827  0.3767  0.3767

  free energy =  -0.143699068039E+04  energy without entropy=  -0.143692178206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0669
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.2503: real time    3.2507
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0071: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.3830: real time    3.4175

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4017604E-03  (-0.5599612E-03)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6982965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1319  2.1319  2.0555  1.9000  1.5045  1.5045  1.3880  1.1125  0.8861  0.8861
  0.8654  0.8654  0.7448  0.7448  0.0965  0.5891  0.5891  0.5738  0.5738  0.4633
  0.4633  0.5612  0.5511  0.3943  0.3943  0.2640  0.4209  0.4209  0.3212  0.3212
  0.3751  0.3751  0.3398  0.3398  0.4096  0.3875

  free energy =  -0.143699108216E+04  energy without entropy=  -0.143692218458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2376(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0727
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3898: real time    2.3902
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4549: real time    2.4897

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3209974E-04  (-0.7070007E-04)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6982965 magnetization 

  free energy =  -0.143699111425E+04  energy without entropy=  -0.143692213468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5545: real time    0.5547
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.08788-17201.51616-17115.19356  -228.33549  -376.83648  -181.64277
  Hartree  2471.13274  2504.46453  2625.98514  -201.97675  -345.45649   -95.61863
  E(xc)   -3990.18780 -3993.53051 -3991.07168    -1.08900    -1.57703     3.10130
  Local    2522.56012  2401.17649  2192.91064   435.39158   730.36600   268.38114
  n-local -2675.06174 -2675.06174 -2675.06174     0.00000     0.00000     0.00000
  augment  1411.36213  1411.36213  1411.36213     0.00000     0.00000     0.00000
  Kinetic 10509.09175 10503.71971 10492.54842    -3.18930    -1.02123     0.26017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.82215   -25.01702   -34.15213     0.80104     5.47477    -5.51880
  in kB     -19.05333   -17.77105   -24.26024     0.56902     3.88905    -3.92032
  external pressure =      -20.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.66 kB
  Total+kin.    -2.225       2.188      -4.953      -1.540       4.187      -4.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.99111425 eV

  energy  without entropy=    -1436.92213468  energy(sigma->0) =    -1436.96812106
 
 d Force = 0.9499156E-01[-0.403E-01, 0.230E+00]  d Energy = 0.9423962E-01 0.752E-03
 d Force = 0.1432862E+02[ 0.121E+02, 0.166E+02]  d Ewald  = 0.1432783E+02 0.782E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1645


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.991114  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.592427 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5371: real time    0.7301
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4651.59       4578.75

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3730: real time   15.8341


--------------------------------------- Iteration   2377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1143
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7037: real time    3.7041
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8340: real time    3.9103

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6312600E-01  (-0.5232595E-02)
 number of electron     896.0000053 magnetization 
 augmentation part      199.6978541 magnetization 

  free energy =  -0.143705420816E+04  energy without entropy=  -0.143698535221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0777
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5505: real time    3.5509
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6952: real time    3.7252

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1174075E-01  (-0.1237427E-01)
 number of electron     896.0000053 magnetization 
 augmentation part      199.6932150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1916  2.1916  2.0570  1.8015  1.8015  1.5093  1.2671  1.1002  1.1002  1.0440
  0.8760  0.8760  0.7656  0.7656  0.1202  0.5889  0.5889  0.5957  0.5957  0.4689
  0.4689  0.5732  0.5401  0.5401  0.3997  0.3997  0.3766  0.3766  0.2932  0.2932
  0.3150  0.3150  0.3556  0.3556  0.4035  0.4035  0.4244  0.4244

  free energy =  -0.143706594891E+04  energy without entropy=  -0.143699709606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0793
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3163: real time    3.3166
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4480: real time    3.4925

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4758901E-03  (-0.6210451E-03)
 number of electron     896.0000053 magnetization 
 augmentation part      199.6940652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1896  2.1896  2.0655  1.7880  1.7880  1.5074  1.3120  1.3120  1.0741  1.0741
  0.8922  0.8922  0.7696  0.7696  0.1263  0.6049  0.6049  0.5494  0.5494  0.6178
  0.4432  0.4432  0.5090  0.5090  0.5394  0.2644  0.3082  0.3082  0.3629  0.3629
  0.3805  0.3805  0.3652  0.3652  0.4613  0.4402  0.4093  0.4093  0.3474

  free energy =  -0.143706642480E+04  energy without entropy=  -0.143699778792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2377(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0690
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3101: real time    2.3105
       DOS:  cpu time    0.0021: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.3748: real time    2.4106

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3596113E-04  (-0.6746324E-04)
 number of electron     896.0000053 magnetization 
 augmentation part      199.6940652 magnetization 

  free energy =  -0.143706646076E+04  energy without entropy=  -0.143699772761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5577: real time    0.5582
    STRESS:  cpu time    0.2011: real time    0.2012
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.40808-17211.68713-17105.45755  -226.38224  -382.48804  -175.42599
  Hartree  2460.94736  2496.42083  2631.60230  -199.08412  -347.55440   -91.52653
  E(xc)   -3990.02458 -3993.27009 -3991.10742    -0.89750    -1.88201     3.08637
  Local    2544.71978  2418.84697  2177.19628   429.95270   738.82237   258.65961
  n-local -2674.80312 -2674.80312 -2674.80312     0.00000     0.00000     0.00000
  augment  1411.45043  1411.45043  1411.45043     0.00000     0.00000     0.00000
  Kinetic 10508.41092 10502.96765 10492.55984    -3.36369    -0.94609    -0.18413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.33876   -25.70593   -34.19071     0.22515     5.95184    -5.39067
  in kB     -19.42031   -18.26042   -24.28765     0.15994     4.22794    -3.82931
  external pressure =      -20.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.96 kB
  Total+kin.    -2.645       1.765      -5.009      -1.917       4.259      -4.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06646076 eV

  energy  without entropy=    -1436.99772761  energy(sigma->0) =    -1437.04354971
 
 d Force = 0.7623817E-01[-0.575E-01, 0.210E+00]  d Energy = 0.7534650E-01 0.892E-03
 d Force = 0.1275640E+02[ 0.104E+02, 0.151E+02]  d Ewald  = 0.1275553E+02 0.871E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1403


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.066461  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.667773 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5289: real time    0.7293
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4648.08       4581.14

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3059: real time   15.8361


--------------------------------------- Iteration   2378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7252: real time    3.7256
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8534: real time    3.8826

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4828046E-01  (-0.5589400E-02)
 number of electron     896.0000308 magnetization 
 augmentation part      199.6928444 magnetization 

  free energy =  -0.143711470525E+04  energy without entropy=  -0.143704490006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0871
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5964: real time    3.5968
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7436: real time    3.7780

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1211390E-01  (-0.1271007E-01)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6905940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.2117  2.2117  1.8744  1.8744  1.6860  1.6860  1.1563  1.0946  1.0946  0.8357
  0.8357  0.6794  0.6794  0.6843  0.6843  0.5984  0.5984  0.4791  0.4791  0.1813
  0.2307  0.4167  0.4167  0.5199  0.4808  0.4808  0.3330  0.3330  0.3792  0.3792
  0.3263  0.3263  0.4012  0.4012  0.3603  0.3963

  free energy =  -0.143712681916E+04  energy without entropy=  -0.143705757395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5010: real time    3.5014
       DOS:  cpu time    0.0019: real time    0.4813
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6392: real time    4.1460

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4794963E-03  (-0.7165321E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6920905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1730  2.1730  2.1433  2.0114  1.5606  1.5606  1.1459  1.1276  1.1276  0.8796
  0.8796  0.6639  0.6639  0.7277  0.7277  0.6776  0.5687  0.5687  0.4918  0.4918
  0.1948  0.4233  0.4233  0.2522  0.2655  0.3493  0.3493  0.3783  0.3783  0.4627
  0.4627  0.3226  0.3634  0.3634  0.4031  0.4031  0.3916

  free energy =  -0.143712729865E+04  energy without entropy=  -0.143705772454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2378(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1220
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3302: real time    2.3305
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3943: real time    2.4780

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4037175E-04  (-0.7748316E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6920905 magnetization 

  free energy =  -0.143712733902E+04  energy without entropy=  -0.143705795962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.82708-17220.66316-17096.09922  -224.71874  -388.18777  -168.69611
  Hartree  2451.60960  2489.33602  2637.30932  -196.06194  -349.67855   -87.66017
  E(xc)   -3989.85356 -3993.02066 -3991.14150    -0.69334    -2.19310     3.05105
  Local    2565.27291  2434.43436  2161.88051   424.61318   747.25308   248.62140
  n-local -2674.60415 -2674.60415 -2674.60415     0.00000     0.00000     0.00000
  augment  1411.54455  1411.54455  1411.54455     0.00000     0.00000     0.00000
  Kinetic 10507.76308 10502.37719 10492.57743    -3.52964    -0.85418    -0.51517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.72611   -26.22732   -34.16454    -0.39048     6.33948    -5.19899
  in kB     -19.69547   -18.63079   -24.26906    -0.27738     4.50330    -3.69315
  external pressure =      -20.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.18 kB
  Total+kin.    -2.981       1.478      -5.025      -2.303       4.258      -4.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.12733902 eV

  energy  without entropy=    -1437.05795962  energy(sigma->0) =    -1437.10421256
 
 d Force = 0.6167099E-01[-0.701E-01, 0.193E+00]  d Energy = 0.6087827E-01 0.793E-03
 d Force = 0.1103782E+02[ 0.871E+01, 0.134E+02]  d Ewald  = 0.1103689E+02 0.924E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.127339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.728652 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5189: real time    0.6051
    FEWALD:  cpu time    0.0089: real time    0.0092

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4648.50       4579.59

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5820: real time   16.4062


--------------------------------------- Iteration   2379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0682
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7546: real time    3.7550
       DOS:  cpu time    0.0022: real time    0.0040
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8817: real time    3.9132

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3859727E-01  (-0.5874089E-02)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6923527 magnetization 

  free energy =  -0.143716589592E+04  energy without entropy=  -0.143709586911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0901
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6259: real time    3.6262
       DOS:  cpu time    0.0019: real time    0.0151
    CHARGE:  cpu time    0.0586: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7552: real time    3.8249

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1240517E-01  (-0.1307471E-01)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6852894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1912  2.1912  2.0744  2.0083  1.6264  1.6264  1.1819  1.1819  1.0303  1.0303
  0.8669  0.8669  0.6895  0.6895  0.6528  0.6528  0.6730  0.6730  0.5667  0.5667
  0.4812  0.4812  0.1931  0.2745  0.2745  0.4110  0.4110  0.3786  0.3786  0.4670
  0.3062  0.3524  0.3524  0.4383  0.3957  0.3957  0.3568  0.3568  0.3856

  free energy =  -0.143717830109E+04  energy without entropy=  -0.143710812661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0784
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4340: real time    3.4344
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5739: real time    3.6079

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4824687E-03  (-0.6958459E-03)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6872228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.2475  2.2475  2.0121  2.0121  1.3954  1.3954  1.1516  1.1516  1.1516  0.7283
  0.7283  0.7522  0.7522  0.6304  0.6304  0.4642  0.4642  0.5818  0.5818  0.2043
  0.3455  0.3455  0.4299  0.4299  0.5278  0.2886  0.3075  0.3075  0.3646  0.3646
  0.3529  0.4263  0.4263  0.4018  0.4018

  free energy =  -0.143717878356E+04  energy without entropy=  -0.143710833011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2379(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0700
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.3715: real time    2.3718
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4413: real time    2.4675

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4591095E-04  (-0.7689938E-04)
 number of electron     896.0000313 magnetization 
 augmentation part      199.6872228 magnetization 

  free energy =  -0.143717882947E+04  energy without entropy=  -0.143710849539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0062: real time    0.0062
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.19170-17228.42859-17087.17097  -223.32058  -393.87351  -161.57345
  Hartree  2443.25572  2483.52460  2642.84602  -192.89647  -351.58756   -84.03285
  E(xc)   -3989.69701 -3992.80421 -3991.19204    -0.47672    -2.50882     2.99952
  Local    2583.84633  2447.53702  2147.19333   419.37821   755.30559   238.39922
  n-local -2674.39402 -2674.39402 -2674.39402     0.00000     0.00000     0.00000
  augment  1411.58345  1411.58345  1411.58345     0.00000     0.00000     0.00000
  Kinetic 10507.11290 10501.87823 10492.53386    -3.68892    -0.71981    -0.71149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.11581   -26.73499   -34.23185    -1.00449     6.61588    -4.91905
  in kB     -19.97230   -18.99142   -24.31687    -0.71355     4.69964    -3.49429
  external pressure =      -21.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.41 kB
  Total+kin.    -3.327       1.220      -5.114      -2.670       4.172      -4.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.17882947 eV

  energy  without entropy=    -1437.10849539  energy(sigma->0) =    -1437.15538478
 
 d Force = 0.5189992E-01[-0.779E-01, 0.182E+00]  d Energy = 0.5149045E-01 0.409E-03
 d Force = 0.9202674E+01[ 0.685E+01, 0.116E+02]  d Ewald  = 0.9201738E+01 0.936E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.178829  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.780142 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5166: real time    0.6014
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4645.83       4580.86

    ORTHCH:  cpu time    0.2508: real time    0.2508
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5668: real time   15.9344


--------------------------------------- Iteration   2380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0685
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7301: real time    3.7305
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8590: real time    3.8888

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3494537E-01  (-0.5122435E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.6844379 magnetization 

  free energy =  -0.143721372893E+04  energy without entropy=  -0.143714251942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6503: real time    3.6507
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8187

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1134241E-01  (-0.1195255E-01)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6835040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.1733  2.1733  2.0008  2.0008  1.5242  1.5242  1.2361  1.2361  1.0509  1.0509
  0.8845  0.8845  0.7546  0.7546  0.5838  0.5838  0.4955  0.4955  0.2364  0.2364
  0.3324  0.3324  0.4318  0.4318  0.5128  0.5128  0.4980  0.4980  0.3460  0.3460
  0.3369  0.3369  0.3855  0.3855  0.4105  0.4105  0.3777

  free energy =  -0.143722507135E+04  energy without entropy=  -0.143715420312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0692
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4015: real time    3.4018
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5401: real time    3.5666

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4801120E-03  (-0.5971143E-03)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6832938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.1780  2.1780  2.0516  2.0516  1.5049  1.5049  1.2153  1.2153  1.0645  0.9749
  0.9749  0.8274  0.8274  0.6013  0.6013  0.7445  0.5860  0.5043  0.5043  0.3402
  0.3402  0.4410  0.4410  0.4993  0.4993  0.2420  0.2420  0.5010  0.4311  0.4311
  0.3411  0.3411  0.3363  0.3363  0.3895  0.3895  0.4003  0.3680

  free energy =  -0.143722555146E+04  energy without entropy=  -0.143715464707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2380(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0656
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2451: real time    2.2455
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3085: real time    2.3392

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4364772E-04  (-0.5687855E-04)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6832938 magnetization 

  free energy =  -0.143722559511E+04  energy without entropy=  -0.143715468498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.34941-17234.99673-17078.72596  -222.15788  -399.49339  -154.18826
  Hartree  2435.56215  2478.69626  2648.33553  -189.56003  -353.26586   -80.57556
  E(xc)   -3989.54626 -3992.60522 -3991.24167    -0.25245    -2.82020     2.92658
  Local    2600.58965  2458.45495  2133.08227   414.18553   762.93762   228.03754
  n-local -2674.19971 -2674.19971 -2674.19971     0.00000     0.00000     0.00000
  augment  1411.58699  1411.58699  1411.58699     0.00000     0.00000     0.00000
  Kinetic 10506.52373 10501.44118 10492.43996    -3.80798    -0.56949    -0.75225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.46434   -27.25376   -34.35406    -1.59282     6.78868    -4.55195
  in kB     -20.21988   -19.35993   -24.40369    -1.13147     4.82240    -3.23352
  external pressure =      -21.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.64 kB
  Total+kin.    -3.653       0.970      -5.247      -3.002       4.012      -3.860


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.22559511 eV

  energy  without entropy=    -1437.15468498  energy(sigma->0) =    -1437.20195840
 
 d Force = 0.4720674E-01[-0.806E-01, 0.175E+00]  d Energy = 0.4676563E-01 0.441E-03
 d Force = 0.7281531E+01[ 0.492E+01, 0.964E+01]  d Ewald  = 0.7280615E+01 0.916E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1185


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.225595  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.826908 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5407: real time    0.6307
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4645.27       4582.41

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4676: real time   15.7573


--------------------------------------- Iteration   2381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0718
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6777: real time    3.6780
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8391

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3401657E-01  (-0.5777322E-02)
 number of electron     895.9999837 magnetization 
 augmentation part      199.6810691 magnetization 

  free energy =  -0.143725956803E+04  energy without entropy=  -0.143718930142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0699
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.6198: real time    3.6201
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7509: real time    3.7856

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1199216E-01  (-0.1259946E-01)
 number of electron     895.9999838 magnetization 
 augmentation part      199.6782741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.3427  2.1996  2.1996  1.5265  1.5265  1.2281  1.2281  1.0510  1.0510  0.9146
  0.9146  0.7513  0.7513  0.7871  0.5885  0.5885  0.6096  0.6096  0.4736  0.4736
  0.2873  0.2873  0.4206  0.4206  0.2589  0.3037  0.3037  0.4106  0.4106  0.3190
  0.4696  0.3630  0.3630  0.4200  0.4200

  free energy =  -0.143727156019E+04  energy without entropy=  -0.143720095973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0694
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3600: real time    3.3603
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4908: real time    3.5246

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4793385E-03  (-0.6321492E-03)
 number of electron     895.9999838 magnetization 
 augmentation part      199.6781485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.4131  2.2104  2.2104  1.5991  1.5991  1.1421  1.1421  1.0102  1.0102  0.8654
  0.8654  0.8918  0.8918  0.8601  0.5961  0.5961  0.5371  0.5371  0.5541  0.5541
  0.2583  0.2583  0.4383  0.4383  0.4005  0.4005  0.2632  0.3154  0.3154  0.5071
  0.3232  0.3853  0.3853  0.4272  0.4272  0.3819

  free energy =  -0.143727203953E+04  energy without entropy=  -0.143720172767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2381(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0636
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.3272: real time    2.3275
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3929: real time    2.4200

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4289596E-04  (-0.7068783E-04)
 number of electron     895.9999838 magnetization 
 augmentation part      199.6781485 magnetization 

  free energy =  -0.143727208242E+04  energy without entropy=  -0.143720177112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5594: real time    0.5595
    STRESS:  cpu time    0.1995: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17351.15376-17240.40717-17070.81475  -221.19487  -405.00265  -146.68001
  Hartree  2429.27706  2474.51842  2653.65441  -186.05877  -354.97420   -77.45267
  E(xc)   -3989.39836 -3992.41464 -3991.28759    -0.02386    -3.12447     2.83878
  Local    2614.53939  2467.59663  2119.67704   409.01894   770.36934   217.85592
  n-local -2674.01622 -2674.01622 -2674.01622     0.00000     0.00000     0.00000
  augment  1411.55509  1411.55509  1411.55509     0.00000     0.00000     0.00000
  Kinetic 10506.04469 10501.01397 10492.32480    -3.89057    -0.38871    -0.66385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.78359   -27.78540   -34.53869    -2.14912     6.87931    -4.10183
  in kB     -20.44666   -19.73759   -24.53484    -1.52665     4.88678    -2.91377
  external pressure =      -21.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.89 kB
  Total+kin.    -3.966       0.728      -5.429      -3.296       3.798      -3.653


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.27208242 eV

  energy  without entropy=    -1437.20177112  energy(sigma->0) =    -1437.24864532
 
 d Force = 0.4708642E-01[-0.793E-01, 0.174E+00]  d Energy = 0.4648732E-01 0.599E-03
 d Force = 0.5304327E+01[ 0.294E+01, 0.767E+01]  d Ewald  = 0.5303463E+01 0.864E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1392


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.272082  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.873395 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5251: real time    0.6427
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4642.03       4580.86

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3975: real time   15.7477


--------------------------------------- Iteration   2382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6744: real time    3.6748
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8086: real time    3.8389

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3827738E-01  (-0.6194596E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6751924 magnetization 

  free energy =  -0.143731031691E+04  energy without entropy=  -0.143724189187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5931: real time    3.5934
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7440: real time    3.7522

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1085006E-01  (-0.1144643E-01)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6762596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.3800  2.2070  2.2070  1.6795  1.6795  1.2194  1.2194  1.0643  1.0643  0.8709
  0.8709  0.9117  0.9117  0.8896  0.5886  0.5886  0.6124  0.6124  0.6611  0.5146
  0.5146  0.2646  0.2646  0.5472  0.4354  0.4354  0.3988  0.3988  0.2826  0.3044
  0.3044  0.3591  0.3591  0.4522  0.3604  0.3943  0.3943  0.4102

  free energy =  -0.143732116697E+04  energy without entropy=  -0.143725274126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0728
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4152: real time    3.4156
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0622: real time    0.0624
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5493: real time    3.5856

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4245251E-03  (-0.5692739E-03)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6751222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.4042  2.2088  2.2088  1.6723  1.6723  1.2465  1.2465  1.0434  1.0434  0.9827
  0.8660  0.8660  0.8360  0.8360  0.8535  0.6284  0.6284  0.7152  0.4723  0.4723
  0.5049  0.5049  0.5175  0.4006  0.4006  0.4317  0.4317  0.2595  0.2595  0.2957
  0.2957  0.2790  0.3424  0.3424  0.3937  0.3937  0.4429  0.4429  0.4099

  free energy =  -0.143732159150E+04  energy without entropy=  -0.143725330572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2382(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0664
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2122: real time    2.2125
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2771: real time    2.3074

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3080192E-04  (-0.5373202E-04)
 number of electron     895.9999564 magnetization 
 augmentation part      199.6751222 magnetization 

  free energy =  -0.143732162230E+04  energy without entropy=  -0.143725329352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0364
    FORNL :  cpu time    0.5524: real time    0.5525
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.46665-17244.72522-17063.48267  -220.38968  -410.36248  -139.19626
  Hartree  2424.29684  2471.56909  2658.78923  -182.41904  -356.38438   -74.72364
  E(xc)   -3989.24608 -3992.22818 -3991.32270     0.20624    -3.41703     2.73704
  Local    2625.77755  2474.52312  2107.11684   403.86244   777.20826   208.06011
  n-local -2673.82109 -2673.82109 -2673.82109     0.00000     0.00000     0.00000
  augment  1411.52517  1411.52517  1411.52517     0.00000     0.00000     0.00000
  Kinetic 10505.61659 10500.52482 10492.16339    -3.92059    -0.17687    -0.46698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.94915   -28.26378   -34.66331    -2.66064     6.86750    -3.58973
  in kB     -20.56427   -20.07741   -24.62337    -1.89001     4.87838    -2.54999
  external pressure =      -21.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -3.07 kB
  Total+kin.    -4.179       0.538      -5.571      -3.544       3.521      -3.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.32162230 eV

  energy  without entropy=    -1437.25329352  energy(sigma->0) =    -1437.29884604
 
 d Force = 0.5020078E-01[-0.753E-01, 0.176E+00]  d Energy = 0.4953987E-01 0.661E-03
 d Force = 0.3299783E+01[ 0.933E+00, 0.567E+01]  d Ewald  = 0.3299004E+01 0.779E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1228


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.321622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.922935 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5456: real time    0.6165
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4636.27       4581.28

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3344: real time   15.6082


--------------------------------------- Iteration   2383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0676
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6793: real time    3.6796
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8102: real time    3.8383

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4238196E-01  (-0.7776016E-02)
 number of electron     895.9999416 magnetization 
 augmentation part      199.6730298 magnetization 

  free energy =  -0.143736397345E+04  energy without entropy=  -0.143729939431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0710
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5577: real time    3.5582
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6902: real time    3.7249

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1232890E-01  (-0.1291249E-01)
 number of electron     895.9999416 magnetization 
 augmentation part      199.6722763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.4310  1.9371  1.9371  1.9132  1.4411  1.4411  1.1638  0.9205  0.9205  0.9257
  0.8843  0.8843  0.7869  0.7869  0.6895  0.6895  0.6006  0.6006  0.4704  0.4704
  0.2687  0.2687  0.3996  0.3996  0.4779  0.4595  0.2853  0.3217  0.3217  0.4097
  0.4097  0.3587  0.3587  0.3842  0.3383  0.3383

  free energy =  -0.143737630236E+04  energy without entropy=  -0.143731161544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0863
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3476: real time    3.3479
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4795: real time    3.5302

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4950780E-03  (-0.6507117E-03)
 number of electron     895.9999416 magnetization 
 augmentation part      199.6714688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.4347  1.9593  1.9593  1.8558  1.4473  1.4473  1.1618  0.9496  0.9496  0.9343
  0.9138  0.9138  0.7705  0.7705  0.7743  0.7743  0.5740  0.5740  0.3775  0.3775
  0.2853  0.2853  0.4298  0.4298  0.4691  0.4691  0.4807  0.4573  0.2706  0.4072
  0.3766  0.3766  0.3622  0.3622  0.3317  0.3317  0.3273

  free energy =  -0.143737679743E+04  energy without entropy=  -0.143731229853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2383(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0798
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3203: real time    2.3206
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3967: real time    2.4297

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3728036E-04  (-0.6816387E-04)
 number of electron     895.9999416 magnetization 
 augmentation part      199.6714688 magnetization 

  free energy =  -0.143737683471E+04  energy without entropy=  -0.143731222575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.16526-17248.03743-17056.76821  -219.69487  -415.53700  -131.89041
  Hartree  2420.54179  2469.58948  2663.82005  -178.69261  -357.59528   -72.43211
  E(xc)   -3989.09208 -3992.03683 -3991.34159     0.43455    -3.68900     2.62494
  Local    2634.23539  2479.56422  2095.35177   398.72440   783.54368   198.87858
  n-local -2673.65183 -2673.65183 -2673.65183     0.00000     0.00000     0.00000
  augment  1411.49022  1411.49022  1411.49022     0.00000     0.00000     0.00000
  Kinetic 10505.29523 10499.95139 10491.99697    -3.87543     0.06389    -0.19300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.97802   -28.76227   -34.73410    -3.10396     6.78628    -3.01200
  in kB     -20.58477   -20.43151   -24.67365    -2.20493     4.82069    -2.13960
  external pressure =      -21.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.21 kB
  Total+kin.    -4.301       0.346      -5.677      -3.731       3.210      -3.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.37683471 eV

  energy  without entropy=    -1437.31222575  energy(sigma->0) =    -1437.35529839
 
 d Force = 0.5575172E-01[-0.691E-01, 0.181E+00]  d Energy = 0.5521242E-01 0.539E-03
 d Force = 0.1296685E+01[-0.107E+01, 0.366E+01]  d Ewald  = 0.1296041E+01 0.645E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1221


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.376835  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.978147 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5257: real time    0.5969
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4632.19       4587.89

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3190: real time   15.6398


--------------------------------------- Iteration   2384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0701
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7363: real time    3.7367
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8671: real time    3.9001

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5126225E-01  (-0.6564401E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6684975 magnetization 

  free energy =  -0.143742805968E+04  energy without entropy=  -0.143736842047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0798
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6030: real time    3.6036
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7370: real time    3.7808

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1099916E-01  (-0.1160655E-01)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6680307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  2.4288  2.0158  1.8805  1.8805  1.4229  1.4229  1.2671  0.9942  0.9942  0.9090
  0.9090  0.9532  0.9359  0.9359  0.7636  0.7636  0.5588  0.5588  0.5605  0.5605
  0.5181  0.5181  0.4150  0.4150  0.2866  0.2866  0.2484  0.4273  0.4273  0.3391
  0.3391  0.4129  0.4129  0.3861  0.3861  0.4004  0.3299  0.3299  0.3180

  free energy =  -0.143743905884E+04  energy without entropy=  -0.143737956918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0724
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4597: real time    3.4600
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6004: real time    3.6265

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4751832E-03  (-0.5968894E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6668741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.3484  2.0130  1.6913  1.6913  1.2273  1.2273  1.0590  1.0327  1.0327  0.9421
  0.9421  0.7877  0.7877  0.7639  0.7639  0.6567  0.6567  0.6605  0.3973  0.3973
  0.4658  0.4658  0.4191  0.4191  0.3247  0.3247  0.2758  0.2758  0.4436  0.3201
  0.3201  0.3902  0.3902  0.3742  0.3889

  free energy =  -0.143743953402E+04  energy without entropy=  -0.143737999343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2384(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2741: real time    2.2744
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3376: real time    2.3734

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3954168E-04  (-0.6689861E-04)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6668741 magnetization 

  free energy =  -0.143743957357E+04  energy without entropy=  -0.143738016388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17365.14455-17250.44940-17050.70092  -219.05594  -420.49100  -124.91898
  Hartree  2418.34744  2468.39615  2668.62426  -174.81609  -358.72456   -70.53134
  E(xc)   -3988.93761 -3991.83841 -3991.34821     0.65825    -3.93940     2.50755
  Local    2639.40635  2483.01400  2084.48405   393.46791   789.45462   190.43725
  n-local -2673.44582 -2673.44582 -2673.44582     0.00000     0.00000     0.00000
  augment  1411.44920  1411.44920  1411.44920     0.00000     0.00000     0.00000
  Kinetic 10505.03017 10499.23259 10491.83098    -3.76045     0.35078     0.11772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.92630   -29.27317   -34.73793    -3.50632     6.65044    -2.38781
  in kB     -20.54804   -20.79444   -24.67638    -2.49074     4.72420    -1.69620
  external pressure =      -22.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.32 kB
  Total+kin.    -4.372       0.153      -5.738      -3.879       2.881      -2.750


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.43957357 eV

  energy  without entropy=    -1437.38016388  energy(sigma->0) =    -1437.41977034
 
 d Force = 0.6326224E-01[-0.610E-01, 0.188E+00]  d Energy = 0.6273885E-01 0.523E-03
 d Force =-0.6756707E+00[-0.303E+01, 0.168E+01]  d Ewald  =-0.6761776E+00 0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.439574  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.040886 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5380: real time    0.7497
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4627.55       4588.17

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5026: real time   15.9509


--------------------------------------- Iteration   2385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0673
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6723: real time    3.6728
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8054: real time    3.8330

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6011122E-01  (-0.5743069E-02)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6633683 magnetization 

  free energy =  -0.143749964524E+04  energy without entropy=  -0.143744598513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0712
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6096: real time    3.6100
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7424: real time    3.7773

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1082728E-01  (-0.1144377E-01)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6651353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.2436  1.9960  1.7419  1.7419  1.4768  1.2245  1.1372  1.1372  1.0313  1.0313
  0.8094  0.8094  0.8930  0.8458  0.8458  0.6488  0.6488  0.4259  0.4259  0.5779
  0.5779  0.3160  0.3160  0.5029  0.4327  0.4327  0.4539  0.4539  0.2765  0.2765
  0.3436  0.3436  0.3945  0.3945  0.3519  0.3653  0.3885

  free energy =  -0.143751047252E+04  energy without entropy=  -0.143745662279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3510: real time    3.3514
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4953: real time    3.5173

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4912482E-03  (-0.5797980E-03)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6643767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  2.2663  2.0136  1.7078  1.7078  1.4999  1.1989  1.1989  1.1108  1.1108  0.9927
  0.9927  0.7718  0.7718  0.8398  0.8398  0.6693  0.6693  0.6918  0.5909  0.5909
  0.4151  0.4151  0.3165  0.3165  0.4346  0.4346  0.2784  0.2784  0.4316  0.4316
  0.3445  0.3445  0.3935  0.3935  0.3496  0.3735  0.4047  0.4047

  free energy =  -0.143751096377E+04  energy without entropy=  -0.143745725695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2385(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0704
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2688: real time    2.2692
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3447: real time    2.3676

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4464634E-04  (-0.6150458E-04)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6643767 magnetization 

  free energy =  -0.143751100841E+04  energy without entropy=  -0.143745726109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.31952-17252.08057-17045.30451  -218.41164  -425.18844  -118.43645
  Hartree  2417.30758  2467.83371  2673.25269  -170.76934  -359.41305   -69.21974
  E(xc)   -3988.77429 -3991.62583 -3991.33300     0.87609    -4.16132     2.38801
  Local    2641.57818  2485.08336  2074.46520   388.02768   794.54462   183.08762
  n-local -2673.26700 -2673.26700 -2673.26700     0.00000     0.00000     0.00000
  augment  1411.41736  1411.41736  1411.41736     0.00000     0.00000     0.00000
  Kinetic 10504.85584 10498.44633 10491.72139    -3.56887     0.69574     0.43724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.83333   -29.82411   -34.67935    -3.84608     6.47756    -1.74332
  in kB     -20.48199   -21.18580   -24.63476    -2.73209     4.60139    -1.23838
  external pressure =      -22.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.41 kB
  Total+kin.    -4.416      -0.064      -5.754      -3.974       2.549      -2.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.51100841 eV

  energy  without entropy=    -1437.45726109  energy(sigma->0) =    -1437.49309264
 
 d Force = 0.7180184E-01[-0.524E-01, 0.196E+00]  d Energy = 0.7143485E-01 0.367E-03
 d Force =-0.2589794E+01[-0.493E+01,-0.251E+00]  d Ewald  =-0.2590150E+01 0.356E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.511008  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.112321 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5305: real time    0.5998
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4628.11       4588.31

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3479: real time   15.6197


--------------------------------------- Iteration   2386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0859
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6898: real time    3.6901
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8195: real time    3.8653

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7079541E-01  (-0.4741865E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6624533 magnetization 

  free energy =  -0.143758175918E+04  energy without entropy=  -0.143753375922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0729
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6315: real time    3.6318
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7974

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9342182E-02  (-0.9943323E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6568517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.3493  1.9332  1.7723  1.6704  1.6704  1.2552  1.1110  1.1110  1.0276  1.0276
  0.7454  0.7454  0.7522  0.7522  0.7825  0.6610  0.6610  0.4406  0.4406  0.3785
  0.3785  0.4959  0.4959  0.4332  0.4332  0.3497  0.3497  0.2753  0.2753  0.4230
  0.4230  0.3390  0.3390  0.3516  0.3665

  free energy =  -0.143759110136E+04  energy without entropy=  -0.143754304391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0681
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4353: real time    3.4356
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5645: real time    3.5983

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3811406E-03  (-0.5237127E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6589173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.3672  1.9675  1.7759  1.6356  1.6356  1.2607  1.0927  1.0927  1.0388  1.0388
  0.7416  0.7416  0.8770  0.8770  0.8024  0.6851  0.5471  0.5471  0.3957  0.3957
  0.5270  0.5270  0.4414  0.4414  0.4006  0.4006  0.3676  0.3676  0.2694  0.3131
  0.3131  0.2992  0.4244  0.4244  0.3522  0.3663

  free energy =  -0.143759148250E+04  energy without entropy=  -0.143754361303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2386(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0717
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.2867: real time    2.2869
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3491: real time    2.3860

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.2854547E-05  (-0.6600846E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6589173 magnetization 

  free energy =  -0.143759147964E+04  energy without entropy=  -0.143754349474E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5529: real time    0.5532
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17365.62799-17253.06157-17040.59587  -217.69140  -429.58869  -112.59405
  Hartree  2417.89753  2467.77846  2677.75285  -166.61470  -359.83477   -68.38109
  E(xc)   -3988.61118 -3991.40941 -3991.30747     1.08319    -4.35684     2.27048
  Local    2640.23419  2486.04194  2065.24119   382.35631   798.90482   176.87050
  n-local -2673.04011 -2673.04011 -2673.04011     0.00000     0.00000     0.00000
  augment  1411.35880  1411.35880  1411.35880     0.00000     0.00000     0.00000
  Kinetic 10504.68993 10497.54342 10491.63574    -3.29293     1.13348     0.75306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.73030   -30.41993   -34.58635    -4.15953     6.25802    -1.08110
  in kB     -20.40880   -21.60905   -24.56870    -2.95476     4.44543    -0.76797
  external pressure =      -22.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.50 kB
  Total+kin.    -4.455      -0.313      -5.745      -4.045       2.213      -1.993


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.59147964 eV

  energy  without entropy=    -1437.54349474  energy(sigma->0) =    -1437.57548468
 
 d Force = 0.8039897E-01[-0.440E-01, 0.205E+00]  d Energy = 0.8047123E-01-0.723E-04
 d Force =-0.4419070E+01[-0.674E+01,-0.210E+01]  d Ewald  =-0.4419258E+01 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.591480  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.192792 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5406: real time    0.6131
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4624.59       4590.28

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4410: real time   15.7752


--------------------------------------- Iteration   2387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0755
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7387: real time    3.7390
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8692: real time    3.9041

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7788051E-01  (-0.5654896E-02)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6535256 magnetization 

  free energy =  -0.143766936301E+04  energy without entropy=  -0.143762672590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0750
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6401: real time    3.6404
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.8113

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1038425E-01  (-0.1106663E-01)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6529814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.4159  1.9396  1.7205  1.7205  1.6810  1.3880  1.3880  1.1120  1.0184  1.0184
  0.9696  0.9696  0.7421  0.7421  0.8434  0.7496  0.6098  0.6098  0.5658  0.5658
  0.4359  0.4359  0.3423  0.3423  0.3988  0.3988  0.4481  0.4481  0.2873  0.2873
  0.3155  0.3155  0.3995  0.3995  0.4116  0.4116  0.3526  0.3620

  free energy =  -0.143767974726E+04  energy without entropy=  -0.143763711150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0754
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4244: real time    3.4247
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5548: real time    3.5943

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3996767E-03  (-0.5802589E-03)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6535203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.4140  1.9445  1.7349  1.7349  1.6489  1.3967  1.3967  1.1531  1.0111  1.0111
  0.9929  0.9929  0.7528  0.7528  0.7264  0.7264  0.7184  0.6461  0.6461  0.4520
  0.4520  0.4265  0.4265  0.4797  0.4797  0.4338  0.4338  0.3859  0.3859  0.2605
  0.3218  0.3218  0.3158  0.3158  0.3102  0.3927  0.3927  0.3887  0.3562

  free energy =  -0.143768014693E+04  energy without entropy=  -0.143763748815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2387(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2764: real time    2.2766
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3505: real time    2.3742

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1343505E-04  (-0.6174105E-04)
 number of electron     896.0000282 magnetization 
 augmentation part      199.6535203 magnetization 

  free energy =  -0.143768016037E+04  energy without entropy=  -0.143763755738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5588: real time    0.5592
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.03095-17253.52832-17036.58716  -216.81643  -433.64669  -107.53392
  Hartree  2419.93375  2468.36607  2681.62436  -162.29911  -360.01989   -68.15544
  E(xc)   -3988.45671 -3991.19732 -3991.27877     1.27975    -4.51915     2.15464
  Local    2635.51944  2485.84637  2057.35051   376.37149   802.57341   172.08476
  n-local -2672.83475 -2672.83475 -2672.83475     0.00000     0.00000     0.00000
  augment  1411.24907  1411.24907  1411.24907     0.00000     0.00000     0.00000
  Kinetic 10504.47759 10496.53546 10491.54554    -2.94759     1.65177     1.05662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.77404   -31.19489   -34.56268    -4.41190     6.03944    -0.39334
  in kB     -20.43987   -22.15955   -24.55188    -3.13403     4.29017    -0.27941
  external pressure =      -22.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.69 kB
  Total+kin.    -4.595      -0.694      -5.782      -4.070       1.910      -1.573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.68016037 eV

  energy  without entropy=    -1437.63755738  energy(sigma->0) =    -1437.66595937
 
 d Force = 0.8875056E-01[-0.355E-01, 0.213E+00]  d Energy = 0.8868072E-01 0.698E-04
 d Force =-0.6138756E+01[-0.844E+01,-0.384E+01]  d Ewald  =-0.6138798E+01 0.418E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.680160  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.281473 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5337: real time    0.6153
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4626.00       4589.86

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5086: real time   15.8032


--------------------------------------- Iteration   2388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0691
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7841: real time    3.7845
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9130: real time    3.9423

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8442943E-01  (-0.6811559E-02)
 number of electron     896.0000189 magnetization 
 augmentation part      199.6480004 magnetization 

  free energy =  -0.143776457636E+04  energy without entropy=  -0.143772652385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0723
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6211: real time    3.6215
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.7866

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1104788E-01  (-0.1185258E-01)
 number of electron     896.0000189 magnetization 
 augmentation part      199.6468935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.2503  1.8708  1.7554  1.7554  1.4837  1.4837  1.2689  1.0712  1.0712  1.0345
  1.0345  0.6889  0.6889  0.8426  0.8426  0.5882  0.5882  0.6410  0.5467  0.4538
  0.4538  0.4648  0.4648  0.3915  0.3915  0.2685  0.2970  0.2970  0.3425  0.3425
  0.4465  0.3894  0.3894  0.3984  0.3277  0.3066

  free energy =  -0.143777562424E+04  energy without entropy=  -0.143773752699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0680
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5816: real time    3.5819
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7109: real time    3.7438

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3160463E-03  (-0.7694380E-03)
 number of electron     896.0000189 magnetization 
 augmentation part      199.6462025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.2504  1.7734  1.7734  1.7951  1.4506  1.4506  1.1833  1.1833  1.1378  1.0509
  1.0509  0.7242  0.7242  0.8696  0.8696  0.6203  0.6203  0.5860  0.5520  0.3103
  0.3103  0.4302  0.4302  0.4420  0.4420  0.4636  0.4636  0.2695  0.2758  0.4450
  0.3500  0.3500  0.3961  0.3961  0.3364  0.3364  0.3679

  free energy =  -0.143777594029E+04  energy without entropy=  -0.143773778632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2388(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0708
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.5605: real time    2.5608
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.6239: real time    2.6587

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3128605E-04  (-0.8742400E-04)
 number of electron     896.0000189 magnetization 
 augmentation part      199.6462025 magnetization 

  free energy =  -0.143777597157E+04  energy without entropy=  -0.143773777690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5684: real time    0.5687
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.51485-17253.61812-17033.28495  -215.70063  -437.31350  -103.38446
  Hartree  2423.48034  2469.56260  2685.20518  -157.32913  -359.77976   -68.72084
  E(xc)   -3988.30595 -3990.99910 -3991.24405     1.46768    -4.66108     2.03873
  Local    2627.37232  2484.63572  2050.43763   369.47146   805.21537   168.97428
  n-local -2672.60762 -2672.60762 -2672.60762     0.00000     0.00000     0.00000
  augment  1411.08997  1411.08997  1411.08997     0.00000     0.00000     0.00000
  Kinetic 10504.17199 10495.50940 10491.40263    -2.56964     2.31930     1.35065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.94526   -32.05864   -34.63268    -4.66025     5.78033     0.25837
  in kB     -20.56150   -22.77311   -24.60161    -3.31044     4.10610     0.18353
  external pressure =      -22.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.95 kB
  Total+kin.    -4.820      -1.147      -5.883      -4.092       1.611      -1.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.77597157 eV

  energy  without entropy=    -1437.73777690  energy(sigma->0) =    -1437.76324002
 
 d Force = 0.9629881E-01[-0.283E-01, 0.221E+00]  d Energy = 0.9581120E-01 0.488E-03
 d Force =-0.7728095E+01[-0.100E+02,-0.545E+01]  d Ewald  =-0.7728005E+01-0.903E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.775972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.377284 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5323: real time    0.6258
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4623.19       4590.42

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.9774: real time   16.2695


--------------------------------------- Iteration   2389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0705
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7326: real time    3.7329
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8621: real time    3.8926

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9287034E-01  (-0.4687868E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.6390552 magnetization 

  free energy =  -0.143786881063E+04  energy without entropy=  -0.143783455116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0729
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6366: real time    3.6369
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7660: real time    3.8032

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7797700E-02  (-0.8641968E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.6385065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.2524  1.8536  1.8536  1.5334  1.5334  1.5750  1.2739  1.2739  1.1944  1.0240
  1.0240  0.8244  0.8244  0.8924  0.8924  0.5883  0.5883  0.5923  0.5923  0.5913
  0.4971  0.4971  0.4243  0.4243  0.5297  0.3792  0.3792  0.2449  0.2449  0.4341
  0.4341  0.3798  0.3798  0.2898  0.3203  0.3203  0.3221  0.3701  0.3864

  free energy =  -0.143787660833E+04  energy without entropy=  -0.143784228372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4780: real time    3.4784
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6084: real time    3.6450

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3307147E-03  (-0.5319703E-03)
 number of electron     896.0000040 magnetization 
 augmentation part      199.6386141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.0972  1.9908  1.6670  1.6670  1.4836  1.4836  1.3017  1.3017  0.9956  0.9956
  0.8766  0.7645  0.7645  0.5808  0.5808  0.7068  0.7068  0.2004  0.4848  0.4848
  0.4267  0.4267  0.5007  0.5007  0.3267  0.3267  0.3416  0.3416  0.3017  0.3017
  0.4181  0.4181  0.3790  0.3790  0.3816

  free energy =  -0.143787693904E+04  energy without entropy=  -0.143784273147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2389(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3026: real time    2.3029
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3768: real time    2.4006

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.4486457E-05  (-0.6472713E-04)
 number of electron     896.0000040 magnetization 
 augmentation part      199.6386141 magnetization 

  free energy =  -0.143787693455E+04  energy without entropy=  -0.143784257519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0569
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0030
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.08895-17253.46290-17030.69503  -214.24897  -440.53495  -100.25774
  Hartree  2428.31092  2471.30912  2688.43294  -152.34841  -359.10983   -69.87003
  E(xc)   -3988.14672 -3990.79171 -3991.18774     1.63695    -4.77089     1.93511
  Local    2616.05419  2482.67713  2044.64044   362.21765   806.82980   167.45727
  n-local -2672.38883 -2672.38883 -2672.38883     0.00000     0.00000     0.00000
  augment  1410.92877  1410.92877  1410.92877     0.00000     0.00000     0.00000
  Kinetic 10503.84456 10494.51261 10491.27310    -2.15934     3.08997     1.58506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.11754   -32.84729   -34.62782    -4.90213     5.50410     0.84967
  in kB     -20.68388   -23.33334   -24.59816    -3.48227     3.90988     0.60357
  external pressure =      -22.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.17 kB
  Total+kin.    -5.038      -1.560      -5.927      -4.113       1.334      -0.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87693455 eV

  energy  without entropy=    -1437.84257519  energy(sigma->0) =    -1437.86548143
 
 d Force = 0.1018011E+00[-0.235E-01, 0.227E+00]  d Energy = 0.1009630E+00 0.838E-03
 d Force =-0.9171584E+01[-0.114E+02,-0.692E+01]  d Ewald  =-0.9171344E+01-0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1212


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.876935  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.478247 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5352: real time    0.6071
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4626.56       4590.84

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5629: real time   15.8604


--------------------------------------- Iteration   2390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0693
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7100: real time    3.7104
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8400: real time    3.8688

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9559127E-01  (-0.4293468E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.6318505 magnetization 

  free energy =  -0.143797253031E+04  energy without entropy=  -0.143794197603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0752
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6507: real time    3.6511
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7819: real time    3.8213

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7587699E-02  (-0.8223962E-02)
 number of electron     896.0000001 magnetization 
 augmentation part      199.6328355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.0618  2.0618  1.7128  1.7128  1.5413  1.5413  1.2947  1.2947  1.0291  1.0291
  0.9913  0.9913  0.8798  0.5882  0.5882  0.6734  0.6734  0.5410  0.5410  0.2100
  0.3984  0.3984  0.4322  0.4322  0.4844  0.4844  0.4808  0.3501  0.3501  0.3182
  0.3182  0.3042  0.3127  0.3127  0.4146  0.3814  0.3814

  free energy =  -0.143798011801E+04  energy without entropy=  -0.143794955295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0828
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4259: real time    3.4261
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5562: real time    3.6033

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2871269E-03  (-0.4528273E-03)
 number of electron     896.0000001 magnetization 
 augmentation part      199.6328743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.0939  2.0939  1.7786  1.7786  1.4987  1.4987  1.3192  1.3192  1.1398  1.1398
  0.9896  0.9896  0.8819  0.5852  0.5852  0.6260  0.6260  0.6677  0.6677  0.4226
  0.4226  0.2006  0.5117  0.4550  0.4550  0.4672  0.4672  0.3632  0.3632  0.4062
  0.4062  0.2969  0.2969  0.2809  0.3102  0.3532  0.3686  0.3862

  free energy =  -0.143798040513E+04  energy without entropy=  -0.143794997399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2390(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1692: real time    2.1695
       DOS:  cpu time    0.0019: real time    1.4238
    --------------------------------------------
      LOOP:  cpu time    2.2436: real time    3.6890

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1070755E-04  (-0.5213408E-04)
 number of electron     896.0000001 magnetization 
 augmentation part      199.6328743 magnetization 

  free energy =  -0.143798041584E+04  energy without entropy=  -0.143795007752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.78392-17253.18551-17028.82154  -212.36279  -443.25510   -98.24500
  Hartree  2434.46243  2472.95001  2691.35295  -147.27063  -358.18700   -71.58280
  E(xc)   -3987.98028 -3990.58019 -3991.11230     1.78852    -4.85308     1.84454
  Local    2601.56154  2480.67491  2039.81793   354.45208   807.53626   167.59130
  n-local -2672.16408 -2672.16408 -2672.16408     0.00000     0.00000     0.00000
  augment  1410.78550  1410.78550  1410.78550     0.00000     0.00000     0.00000
  Kinetic 10503.45378 10493.58153 10491.12093    -1.73488     3.95504     1.76761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.29650   -33.56931   -34.65209    -5.12771     5.19612     1.37565
  in kB     -20.81101   -23.84623   -24.61540    -3.64251     3.69111     0.97721
  external pressure =      -23.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.39 kB
  Total+kin.    -5.248      -1.945      -5.986      -4.129       1.070      -0.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.98041584 eV

  energy  without entropy=    -1437.95007752  energy(sigma->0) =    -1437.97030307
 
 d Force = 0.1040154E+00[-0.227E-01, 0.231E+00]  d Energy = 0.1034813E+00 0.534E-03
 d Force =-0.1045559E+02[-0.127E+02,-0.823E+01]  d Ewald  =-0.1045527E+02-0.322E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.980416  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.581728 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5384: real time    0.6933
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4629.80       4590.00

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3821: real time   17.2358


--------------------------------------- Iteration   2391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0725
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.7261: real time    3.7264
       DOS:  cpu time    0.0019: real time    1.8379
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8564: real time    5.7246

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9452455E-01  (-0.4211879E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6280800 magnetization 

  free energy =  -0.143807492968E+04  energy without entropy=  -0.143804874857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.2467
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6645: real time    3.6648
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8064: real time    4.0066

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7506076E-02  (-0.8155230E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6272732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1232  1.9423  1.9423  1.5651  1.5651  1.3033  1.3033  1.1032  1.1032  1.0303
  1.0303  0.7229  0.7229  0.6466  0.6466  0.6730  0.6730  0.5090  0.5090  0.5211
  0.5211  0.2191  0.4775  0.3052  0.3052  0.4204  0.4204  0.2829  0.2829  0.3994
  0.3994  0.3796  0.3796  0.3331  0.3331

  free energy =  -0.143808243576E+04  energy without entropy=  -0.143805624028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0725
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6115: real time    3.6118
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7419: real time    3.7787

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3316534E-03  (-0.5068598E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6276523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.1324  1.8831  1.7573  1.7573  1.6444  1.3181  1.3181  1.0706  1.0706  1.0942
  1.0942  0.6918  0.6918  0.7358  0.7358  0.7794  0.6118  0.6118  0.6003  0.5023
  0.5023  0.3964  0.3964  0.4270  0.4270  0.4355  0.3673  0.3673  0.2448  0.2641
  0.2641  0.3921  0.3798  0.3235  0.3235  0.3082

  free energy =  -0.143808276741E+04  energy without entropy=  -0.143805682464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2391(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0750
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2105: real time    2.2107
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2872: real time    2.3142

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1463566E-05  (-0.6248217E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6276523 magnetization 

  free energy =  -0.143808276595E+04  energy without entropy=  -0.143805660795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.65325-17252.89780-17027.66886  -209.94208  -445.41925   -97.41367
  Hartree  2441.80149  2475.02620  2693.75196  -142.08106  -356.98256   -73.85197
  E(xc)   -3987.81057 -3990.36434 -3991.01820     1.92293    -4.90743     1.76314
  Local    2584.11660  2478.23260  2036.29910   346.08074   807.28048   169.36323
  n-local -2671.93078 -2671.93078 -2671.93078     0.00000     0.00000     0.00000
  augment  1410.65441  1410.65441  1410.65441     0.00000     0.00000     0.00000
  Kinetic 10503.00231 10492.67879 10490.94144    -1.32238     4.86580     1.88893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.45126   -34.23240   -34.60240    -5.34184     4.83704     1.74965
  in kB     -20.92095   -24.31727   -24.58010    -3.79462     3.43603     1.24288
  external pressure =      -23.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.58 kB
  Total+kin.    -5.426      -2.311      -5.988      -4.147       0.805      -0.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.08276595 eV

  energy  without entropy=    -1438.05660795  energy(sigma->0) =    -1438.07404662
 
 d Force = 0.1024276E+00[-0.253E-01, 0.230E+00]  d Energy = 0.1023501E+00 0.775E-04
 d Force =-0.1157163E+02[-0.138E+02,-0.938E+01]  d Ewald  =-0.1157119E+02-0.442E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.082766  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.684079 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5350: real time    0.6172
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4630.22       4588.45

    ORTHCH:  cpu time    0.2531: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6429: real time   17.9571


--------------------------------------- Iteration   2392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0698
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.7264: real time    3.7267
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8589: real time    3.8889

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8977329E-01  (-0.3994605E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.6213583 magnetization 

  free energy =  -0.143817254071E+04  energy without entropy=  -0.143815117472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6281: real time    3.6285
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7946

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6763823E-02  (-0.7463106E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.6218021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.1863  1.9870  1.9870  1.6012  1.4420  1.3330  1.3330  1.2319  1.1112  1.1112
  0.9977  0.9977  0.7847  0.7847  0.6710  0.6710  0.7590  0.7590  0.5800  0.5800
  0.4839  0.4839  0.4305  0.4305  0.2434  0.2434  0.2408  0.4199  0.4199  0.4027
  0.4027  0.4072  0.4072  0.3045  0.3045  0.3049  0.3493  0.3655

  free energy =  -0.143817930453E+04  energy without entropy=  -0.143815784640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0806
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3603: real time    3.3608
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5096: real time    3.5376

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2608308E-03  (-0.4107389E-03)
 number of electron     896.0000201 magnetization 
 augmentation part      199.6213513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.2126  1.9868  1.9868  1.5731  1.5731  1.2952  1.2952  1.1482  1.1482  1.1883
  1.1883  0.8488  0.8488  0.8889  0.8889  0.6555  0.6555  0.7554  0.4918  0.4918
  0.5694  0.5694  0.1969  0.3928  0.3928  0.4441  0.4441  0.2808  0.2808  0.4264
  0.4264  0.3882  0.3882  0.3092  0.3092  0.3919  0.3431  0.3431  0.3495

  free energy =  -0.143817956536E+04  energy without entropy=  -0.143815838362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2392(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0689
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.1609: real time    2.1611
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2353: real time    2.2573

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1982445E-04  (-0.4826905E-04)
 number of electron     896.0000201 magnetization 
 augmentation part      199.6213513 magnetization 

  free energy =  -0.143817958518E+04  energy without entropy=  -0.143815837665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2070: real time    0.2070
    FORCOR:  cpu time    0.0661: real time    0.0661
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.76832-17252.69242-17027.24107  -206.88869  -446.97492   -97.80499
  Hartree  2450.70422  2477.60306  2695.46840  -136.57740  -355.36568   -76.50625
  E(xc)   -3987.64762 -3990.15126 -3990.90744     2.03521    -4.93056     1.69751
  Local    2563.47576  2475.40186  2034.26239   336.80523   805.90814   172.67753
  n-local -2671.68000 -2671.68000 -2671.68000     0.00000     0.00000     0.00000
  augment  1410.53330  1410.53330  1410.53330     0.00000     0.00000     0.00000
  Kinetic 10502.51588 10491.80932 10490.66088    -0.93315     5.76582     1.91489
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.49826   -34.80762   -34.53503    -5.55880     4.40280     1.97869
  in kB     -20.95433   -24.72588   -24.53224    -3.94874     3.12757     1.40558
  external pressure =      -23.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.71 kB
  Total+kin.    -5.512      -2.640      -5.970      -4.180       0.519       0.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17958518 eV

  energy  without entropy=    -1438.15837665  energy(sigma->0) =    -1438.17251567
 
 d Force = 0.9687514E-01[-0.322E-01, 0.226E+00]  d Energy = 0.9681924E-01 0.559E-04
 d Force =-0.1251843E+02[-0.147E+02,-0.103E+02]  d Ewald  =-0.1251791E+02-0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.179585  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.780898 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5327: real time    0.5985
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4632.75       4591.55

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3340: real time   15.5893


--------------------------------------- Iteration   2393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0702
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6657: real time    3.6662
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.7969: real time    3.8274

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7861668E-01  (-0.4525299E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6170076 magnetization 

  free energy =  -0.143825818204E+04  energy without entropy=  -0.143824202327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0928
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6206: real time    3.6211
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7707: real time    3.8096

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7695019E-02  (-0.8367484E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6127684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.0132  2.0132  1.8657  1.4275  1.4275  1.4985  1.2781  1.2781  1.1709  1.1709
  0.9572  0.9572  0.7217  0.7217  0.6522  0.6522  0.4825  0.4825  0.5566  0.5566
  0.4991  0.4991  0.2256  0.2256  0.5151  0.2604  0.3351  0.3351  0.3725  0.3725
  0.3231  0.3231  0.3846  0.3846  0.4023  0.3845

  free energy =  -0.143826587706E+04  energy without entropy=  -0.143824963257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4514: real time    3.4518
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5944: real time    3.6172

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3504010E-03  (-0.4766302E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6152881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0214  2.0214  1.8767  1.5634  1.5634  1.4277  1.1891  1.1891  1.1924  1.1924
  0.9668  0.9668  0.8180  0.8180  0.8603  0.6514  0.5378  0.5378  0.5569  0.5569
  0.4521  0.4521  0.1967  0.1967  0.4465  0.4465  0.2622  0.3690  0.3690  0.3330
  0.3330  0.3195  0.3195  0.4102  0.4102  0.3671  0.4025

  free energy =  -0.143826622746E+04  energy without entropy=  -0.143825006297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2393(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0698
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    2.1522: real time    2.1525
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2155: real time    2.2495

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1143095E-04  (-0.5250305E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6152881 magnetization 

  free energy =  -0.143826623890E+04  energy without entropy=  -0.143825006265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.21877-17252.64354-17027.54539  -203.10872  -447.87243   -99.43309
  Hartree  2460.99548  2479.63136  2696.59911  -130.74732  -353.40643   -79.85155
  E(xc)   -3987.50954 -3989.95746 -3990.80467     2.12677    -4.92944     1.64375
  Local    2539.70209  2473.20686  2033.43675   326.54490   803.45197   177.79620
  n-local -2671.39693 -2671.39693 -2671.39693     0.00000     0.00000     0.00000
  augment  1410.37344  1410.37344  1410.37344     0.00000     0.00000     0.00000
  Kinetic 10502.02705 10491.00001 10490.38954    -0.58266     6.62932     1.86017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.65865   -35.41774   -34.57962    -5.76703     3.87299     2.01548
  in kB     -21.06826   -25.15928   -24.56392    -4.09666     2.75121     1.43171
  external pressure =      -23.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.90 kB
  Total+kin.    -5.660      -3.020      -6.026      -4.221       0.199       0.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.26623890 eV

  energy  without entropy=    -1438.25006265  energy(sigma->0) =    -1438.26084681
 
 d Force = 0.8658101E-01[-0.442E-01, 0.217E+00]  d Energy = 0.8665371E-01-0.727E-04
 d Force =-0.1329492E+02[-0.154E+02,-0.111E+02]  d Ewald  =-0.1329429E+02-0.629E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.266239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.867551 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5314: real time    0.5997
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4633.03       4589.58

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3390: real time   15.6105


--------------------------------------- Iteration   2394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0688
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7011: real time    3.7016
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0611
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8319: real time    3.8617

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6362068E-01  (-0.4657981E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6082848 magnetization 

  free energy =  -0.143832984814E+04  energy without entropy=  -0.143831823527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6084: real time    3.6088
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7424: real time    3.7799

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7466231E-02  (-0.8120937E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6075110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.0213  2.0213  1.8947  1.5627  1.5627  1.4774  1.2931  1.2931  1.1823  1.1823
  0.9600  0.9600  0.9215  0.9215  0.8514  0.6983  0.6983  0.6744  0.5151  0.5151
  0.4615  0.4615  0.2137  0.2137  0.3835  0.3835  0.2560  0.4734  0.4734  0.3381
  0.3381  0.3183  0.3183  0.4546  0.4001  0.4001  0.4234  0.3830  0.3729

  free energy =  -0.143833731437E+04  energy without entropy=  -0.143832600362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0727
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4018: real time    3.4022
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5461: real time    3.5716

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2931037E-03  (-0.4846731E-03)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6090756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.0485  2.0485  1.8466  1.5501  1.2858  1.2858  1.2171  1.2171  1.1156  1.1156
  1.0622  0.8878  0.8878  0.7802  0.7802  0.4987  0.4987  0.4513  0.4513  0.4396
  0.4396  0.2681  0.2681  0.4854  0.3290  0.3290  0.2742  0.4418  0.4034  0.4034
  0.3563  0.3563  0.3560  0.3560  0.4059

  free energy =  -0.143833760747E+04  energy without entropy=  -0.143832619673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2394(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0690
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2053: real time    2.2056
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2806: real time    2.3020

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1298422E-04  (-0.5662523E-04)
 number of electron     896.0000062 magnetization 
 augmentation part      199.6090756 magnetization 

  free energy =  -0.143833762046E+04  energy without entropy=  -0.143832613162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.10729-17252.80258-17028.58864  -198.51741  -448.06928  -102.28520
  Hartree  2471.76273  2482.17566  2697.46323  -124.75202  -351.07235   -83.45609
  E(xc)   -3987.38530 -3989.76581 -3990.69205     2.20022    -4.90076     1.60313
  Local    2513.99072  2470.73165  2033.67728   315.44852   799.92692   184.26308
  n-local -2671.19024 -2671.19024 -2671.19024     0.00000     0.00000     0.00000
  augment  1410.22911  1410.22911  1410.22911     0.00000     0.00000     0.00000
  Kinetic 10501.60796 10490.27747 10490.12465    -0.29927     7.40303     1.72848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.72379   -35.97621   -34.60813    -5.91996     3.28757     1.85341
  in kB     -21.11454   -25.55599   -24.58417    -4.20529     2.33536     1.31658
  external pressure =      -23.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -5.06 kB
  Total+kin.    -5.722      -3.392      -6.065      -4.241      -0.131       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.33762046 eV

  energy  without entropy=    -1438.32613162  energy(sigma->0) =    -1438.33379084
 
 d Force = 0.7147490E-01[-0.608E-01, 0.204E+00]  d Energy = 0.7138156E-01 0.933E-04
 d Force =-0.1390979E+02[-0.160E+02,-0.118E+02]  d Ewald  =-0.1390907E+02-0.719E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.337620  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.938933 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5403: real time    0.6140
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4637.81       4585.36

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3666: real time   15.6353


--------------------------------------- Iteration   2395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0748
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7214: real time    3.7218
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8535: real time    3.8876

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4372497E-01  (-0.5029337E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6050333 magnetization 

  free energy =  -0.143838133244E+04  energy without entropy=  -0.143837394362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0698
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6113: real time    3.6122
       DOS:  cpu time    0.0021: real time    0.0077
    CHARGE:  cpu time    0.0582: real time    0.0652
    MIXING:  cpu time    0.0067: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7399: real time    3.7877

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7458013E-02  (-0.8122547E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6030675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.0800  2.0800  1.8308  1.5307  1.5307  1.4661  1.2688  1.2688  1.1416  1.0895
  1.0895  0.9691  0.9691  0.7936  0.7936  0.5505  0.5505  0.4935  0.4935  0.4534
  0.4534  0.2592  0.2592  0.3300  0.3300  0.4548  0.4548  0.4742  0.2966  0.3957
  0.3957  0.3391  0.3391  0.3790  0.3790  0.4203  0.4133

  free energy =  -0.143838879046E+04  energy without entropy=  -0.143838122069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0776
    SETDIJ:  cpu time    0.0296: real time    0.0302
     EDDAV:  cpu time    3.4460: real time    3.4466
       DOS:  cpu time    0.0021: real time    0.0044
    CHARGE:  cpu time    0.0591: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5964: real time    3.6271

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3377220E-03  (-0.5112254E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6037097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.0701  2.0701  1.8866  1.5310  1.4477  1.4477  1.2686  1.2686  1.1909  1.0900
  1.0900  0.9596  0.9596  0.7879  0.7879  0.6877  0.6877  0.5200  0.5200  0.4627
  0.4627  0.4646  0.4646  0.2571  0.2571  0.4907  0.3286  0.3286  0.2982  0.2982
  0.3696  0.3696  0.4240  0.4240  0.4175  0.4175  0.3655  0.3655

  free energy =  -0.143838912818E+04  energy without entropy=  -0.143838173278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2395(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.2027: real time    2.2073
       DOS:  cpu time    0.0020: real time    0.0380
    --------------------------------------------
      LOOP:  cpu time    2.2651: real time    2.4269

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.9747353E-05  (-0.5904193E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6037097 magnetization 

  free energy =  -0.143838913793E+04  energy without entropy=  -0.143838167271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0436
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.55314-17253.19546-17030.37734  -193.04361  -447.53193  -106.32293
  Hartree  2483.88195  2484.57577  2697.47470  -118.83196  -348.53914   -87.56513
  E(xc)   -3987.28473 -3989.58173 -3990.57561     2.25579    -4.84266     1.57807
  Local    2485.54144  2468.63886  2035.49406   303.67897   795.48081   192.26401
  n-local -2671.03232 -2671.03232 -2671.03232     0.00000     0.00000     0.00000
  augment  1410.09157  1410.09157  1410.09157     0.00000     0.00000     0.00000
  Kinetic 10501.26893 10489.69156 10489.87849    -0.07044     8.04313     1.53883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.71777   -36.44323   -34.67792    -6.01124     2.61020     1.49285
  in kB     -21.11026   -25.88775   -24.63375    -4.27014     1.85417     1.06046
  external pressure =      -23.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -5.19 kB
  Total+kin.    -5.715      -3.726      -6.129      -4.234      -0.498      -0.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.38913793 eV

  energy  without entropy=    -1438.38167271  energy(sigma->0) =    -1438.38664952
 
 d Force = 0.5192844E-01[-0.818E-01, 0.186E+00]  d Energy = 0.5151747E-01 0.411E-03
 d Force =-0.1437341E+02[-0.165E+02,-0.123E+02]  d Ewald  =-0.1437258E+02-0.828E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1469


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0639

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.389138  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.990451 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5345: real time    0.7429
    FEWALD:  cpu time    0.0080: real time    0.0091

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4639.78       4584.80

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4017: real time   16.1155


--------------------------------------- Iteration   2396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.1487
    SETDIJ:  cpu time    0.0246: real time    0.0291
     EDDAV:  cpu time    3.7243: real time    3.7255
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0641
    MIXING:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    3.8546: real time    3.9826

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2010428E-01  (-0.4445107E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.5991109 magnetization 

  free energy =  -0.143840923246E+04  energy without entropy=  -0.143840420210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0934
    SETDIJ:  cpu time    0.0243: real time    0.0277
     EDDAV:  cpu time    3.6305: real time    3.6324
       DOS:  cpu time    0.0020: real time    0.0068
    CHARGE:  cpu time    0.0586: real time    0.0621
    MIXING:  cpu time    0.0073: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7566: real time    3.8309

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6950987E-02  (-0.7601087E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.6014131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.2189  2.2189  1.9286  1.6622  1.6622  1.6161  1.1130  1.1130  1.0807  1.0807
  0.9398  0.9398  0.7091  0.7091  0.5883  0.5883  0.4688  0.4688  0.5233  0.5233
  0.4688  0.4688  0.2828  0.2828  0.3614  0.3614  0.2572  0.2839  0.3585  0.3585
  0.3410  0.4370  0.4370  0.4373  0.3898

  free energy =  -0.143841618345E+04  energy without entropy=  -0.143841142643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.1364
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.3928: real time    3.3944
       DOS:  cpu time    0.0019: real time    0.0188
    CHARGE:  cpu time    0.0572: real time    0.0717
    MIXING:  cpu time    0.0069: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    3.5162: real time    3.6990

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2805923E-03  (-0.4647792E-03)
 number of electron     895.9999797 magnetization 
 augmentation part      199.6001213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2179  2.2179  1.9666  1.6237  1.6062  1.6062  1.1187  1.1187  1.1340  1.1340
  0.9243  0.9243  0.7595  0.7595  0.5919  0.5919  0.4654  0.4654  0.4668  0.4668
  0.5057  0.5057  0.3044  0.3044  0.3244  0.3244  0.2653  0.2653  0.3310  0.3310
  0.4842  0.4842  0.4162  0.4162  0.4287  0.3965

  free energy =  -0.143841646404E+04  energy without entropy=  -0.143841164668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2396(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.6004
    SETDIJ:  cpu time    0.0244: real time    0.0373
     EDDAV:  cpu time    2.1369: real time    2.1476
       DOS:  cpu time    0.0020: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.1978: real time    2.7540

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1670526E-04  (-0.4993154E-04)
 number of electron     895.9999797 magnetization 
 augmentation part      199.6001213 magnetization 

  free energy =  -0.143841648075E+04  energy without entropy=  -0.143841181614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5558: real time    0.5563
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0642: real time    0.0667
    FORHAR:  cpu time    0.0421: real time    0.0438
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17258.68411-17253.82466-17032.91867  -186.63458  -446.23922  -111.48540
  Hartree  2496.93023  2486.83403  2696.90000  -112.66998  -345.74789   -92.19143
  E(xc)   -3987.21194 -3989.41065 -3990.45778     2.29074    -4.76508     1.56355
  Local    2454.90636  2466.89429  2038.66350   290.87975   790.05725   201.71305
  n-local -2670.92705 -2670.92705 -2670.92705     0.00000     0.00000     0.00000
  augment  1409.97678  1409.97678  1409.97678     0.00000     0.00000     0.00000
  Kinetic 10500.99647 10489.21634 10489.63205     0.11534     8.57316     1.31930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.64472   -36.87240   -34.76265    -6.01873     1.87822     0.91907
  in kB     -21.05837   -26.19261   -24.69393    -4.27545     1.33421     0.65287
  external pressure =      -23.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -5.30 kB
  Total+kin.    -5.641      -4.060      -6.197      -4.187      -0.878      -0.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.41648075 eV

  energy  without entropy=    -1438.41181614  energy(sigma->0) =    -1438.41492588
 
 d Force = 0.2770547E-01[-0.108E+00, 0.163E+00]  d Energy = 0.2734282E-01 0.363E-03
 d Force =-0.1469955E+02[-0.168E+02,-0.126E+02]  d Ewald  =-0.1469861E+02-0.940E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.2104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.416481  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.017793 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5399: real time    0.6396
    FEWALD:  cpu time    0.0082: real time    0.0085

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4642.17       4583.81

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.2812: real time   16.5723


--------------------------------------- Iteration   2397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0741
    SETDIJ:  cpu time    0.0245: real time    0.0289
     EDDAV:  cpu time    3.7124: real time    3.7237
       DOS:  cpu time    0.0020: real time    0.0042
    CHARGE:  cpu time    0.0583: real time    0.0601
    MIXING:  cpu time    0.0021: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8406: real time    3.9030

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8382741E-02  (-0.4194719E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.6002755 magnetization 

  free energy =  -0.143840808130E+04  energy without entropy=  -0.143840497501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0737
    SETDIJ:  cpu time    0.0251: real time    0.0260
     EDDAV:  cpu time    3.6817: real time    3.6833
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8130: real time    3.8517

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7511744E-02  (-0.8263177E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.6004889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2166  2.2166  1.9943  1.6371  1.6163  1.6163  1.2060  1.2060  1.0770  1.0770
  1.1036  1.1036  0.6736  0.6736  0.7050  0.7050  0.6846  0.6846  0.4525  0.4525
  0.4594  0.4594  0.4871  0.4871  0.3971  0.3971  0.2986  0.2986  0.2541  0.3358
  0.3358  0.4460  0.4460  0.3211  0.3211  0.3623  0.3623  0.4064

  free energy =  -0.143841559304E+04  energy without entropy=  -0.143841267192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0671
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.4273: real time    3.4277
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5616: real time    3.5934

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2921476E-03  (-0.5033475E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.5976282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2230  2.2230  1.9844  1.6424  1.6424  1.6079  1.4355  1.4355  1.0285  1.0285
  1.0576  1.0576  0.6734  0.6734  0.6944  0.6944  0.7293  0.7293  0.4580  0.4580
  0.3973  0.3973  0.4625  0.4625  0.4993  0.4993  0.4226  0.4226  0.2523  0.2859
  0.2859  0.3399  0.3399  0.4339  0.4339  0.3285  0.3285  0.4019  0.3423

  free energy =  -0.143841588519E+04  energy without entropy=  -0.143841285270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2397(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0714
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.1756: real time    2.1759
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2488: real time    2.2743

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2289249E-04  (-0.5719175E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.5976282 magnetization 

  free energy =  -0.143841590808E+04  energy without entropy=  -0.143841280305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.2013: real time    0.2014
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.63958-17254.66637-17036.22075  -179.25834  -444.18194  -117.69320
  Hartree  2510.51087  2489.49516  2695.98296  -106.46654  -342.58529   -97.01955
  E(xc)   -3987.17685 -3989.25842 -3990.34342     2.31163    -4.65775     1.55978
  Local    2422.74643  2465.05235  2043.06385   277.23337   783.61928   212.22067
  n-local -2670.96166 -2670.96166 -2670.96166     0.00000     0.00000     0.00000
  augment  1409.85910  1409.85910  1409.85910     0.00000     0.00000     0.00000
  Kinetic 10500.88886 10488.95019 10489.42445     0.24980     8.96078     1.09406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.40430   -37.16113   -34.82695    -5.93007     1.15508     0.16176
  in kB     -20.88759   -26.39771   -24.73961    -4.21248     0.82052     0.11491
  external pressure =      -24.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -5.33 kB
  Total+kin.    -5.432      -4.319      -6.247      -4.091      -1.229      -0.856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.41590808 eV

  energy  without entropy=    -1438.41280305  energy(sigma->0) =    -1438.41487307
 
 d Force =-0.5280315E-03[-0.137E+00, 0.136E+00]  d Energy =-0.5726615E-03 0.446E-04
 d Force =-0.1490166E+02[-0.170E+02,-0.128E+02]  d Ewald  =-0.1490063E+02-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.415908  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.017221 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5325: real time    0.6230
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4643.44       4584.52

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4337: real time   15.7731


--------------------------------------- Iteration   2398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0937
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6666: real time    3.6671
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0629
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8002: real time    3.8578

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4034664E-01  (-0.4770595E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5976385 magnetization 

  free energy =  -0.143837553855E+04  energy without entropy=  -0.143837321828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0840
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6466: real time    3.6797
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7759: real time    3.8553

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8186492E-02  (-0.8810716E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5955711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2091  2.1506  2.0554  1.5604  1.5604  1.6039  1.5474  1.4179  1.0981  0.9840
  0.9840  0.8071  0.8071  0.8389  0.7744  0.5936  0.5936  0.4360  0.4360  0.4544
  0.4544  0.2902  0.2902  0.2490  0.3381  0.3381  0.4955  0.4955  0.4436  0.4436
  0.3201  0.3201  0.3590  0.3915  0.3915  0.4360

  free energy =  -0.143838372504E+04  energy without entropy=  -0.143838128802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0735
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4416: real time    3.4419
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5825: real time    3.6118

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3799335E-03  (-0.5064904E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5959427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.2109  2.2109  1.9660  1.5969  1.5969  1.6036  1.5502  1.3313  1.2055  0.9775
  0.9775  0.8830  0.8830  0.8576  0.5961  0.5961  0.7457  0.3350  0.3350  0.4441
  0.4441  0.4721  0.4721  0.2460  0.3117  0.3117  0.2978  0.4756  0.4756  0.4694
  0.3785  0.3785  0.3995  0.3995  0.4143  0.4143  0.3284

  free energy =  -0.143838410498E+04  energy without entropy=  -0.143838190886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2398(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1626: real time    2.1629
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2268: real time    2.2579

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3138139E-04  (-0.5269781E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5959427 magnetization 

  free energy =  -0.143838413636E+04  energy without entropy=  -0.143838181786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0419
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.56755-17255.67375-17040.28860  -170.90670  -441.36388  -124.85055
  Hartree  2525.04315  2492.14206  2694.06816   -99.92665  -339.09441  -102.03920
  E(xc)   -3987.19069 -3989.13592 -3990.23940     2.31664    -4.53007     1.56539
  Local    2388.63440  2463.34951  2049.20923   262.41764   776.18139   223.66444
  n-local -2671.07909 -2671.07909 -2671.07909     0.00000     0.00000     0.00000
  augment  1409.74083  1409.74083  1409.74083     0.00000     0.00000     0.00000
  Kinetic 10500.93866 10488.89869 10489.23236     0.35381     9.25893     0.88851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.11177   -37.38915   -34.98800    -5.74527     0.45196    -0.77141
  in kB     -20.67978   -26.55969   -24.85401    -4.08120     0.32106    -0.54798
  external pressure =      -24.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.36 kB
  Total+kin.    -5.169      -4.557      -6.361      -3.943      -1.547      -1.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.38413636 eV

  energy  without entropy=    -1438.38181786  energy(sigma->0) =    -1438.38336352
 
 d Force =-0.3171199E-01[-0.170E+00, 0.106E+00]  d Energy =-0.3177173E-01 0.597E-04
 d Force =-0.1499782E+02[-0.171E+02,-0.129E+02]  d Ewald  =-0.1499672E+02-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.384136  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.985449 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5264: real time    0.6096
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4642.59       4582.83

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3543: real time   15.7485


--------------------------------------- Iteration   2399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0683
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6948: real time    3.6952
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8552

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7437371E-01  (-0.4576218E-02)
 number of electron     896.0000224 magnetization 
 augmentation part      199.5967150 magnetization 

  free energy =  -0.143830973127E+04  energy without entropy=  -0.143830722362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0706
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6246: real time    3.6250
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7687: real time    3.7938

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8263964E-02  (-0.8877267E-02)
 number of electron     896.0000223 magnetization 
 augmentation part      199.5976818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.2237  2.2237  2.0047  1.6365  1.6365  1.6127  1.5073  1.2873  1.2873  1.0279
  1.0279  0.9145  0.9145  0.8688  0.6793  0.6793  0.7272  0.4592  0.4592  0.5235
  0.5235  0.5907  0.4358  0.4358  0.2499  0.2911  0.2911  0.3482  0.3482  0.2926
  0.3194  0.4490  0.4490  0.3491  0.4370  0.4055  0.4055  0.4016  0.3893

  free energy =  -0.143831799523E+04  energy without entropy=  -0.143831572528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0931
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.4109: real time    3.4114
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5603: real time    3.5987

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3685497E-03  (-0.5006338E-03)
 number of electron     896.0000223 magnetization 
 augmentation part      199.5965251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.3166  2.1386  1.7715  1.7715  1.4079  1.4079  1.4285  1.0933  1.0933  0.9522
  0.9522  0.9448  0.8964  0.7235  0.7235  0.5800  0.5800  0.5876  0.4308  0.4308
  0.2915  0.2915  0.2465  0.4903  0.4601  0.4601  0.3982  0.3982  0.3695  0.3695
  0.3415  0.3415  0.3357  0.4069  0.3741

  free energy =  -0.143831836378E+04  energy without entropy=  -0.143831608621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2399(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1310: real time    2.1314
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1951: real time    2.2299

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3258609E-04  (-0.5427701E-04)
 number of electron     896.0000223 magnetization 
 augmentation part      199.5965251 magnetization 

  free energy =  -0.143831839637E+04  energy without entropy=  -0.143831628209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.62285-17256.77652-17045.12664  -161.59387  -437.80045  -132.85065
  Hartree  2540.20416  2494.64768  2691.61511   -93.36226  -335.46483  -107.31232
  E(xc)   -3987.24422 -3989.03393 -3990.13879     2.30557    -4.38370     1.57724
  Local    2353.13848  2461.90326  2056.72545   246.74582   767.98434   236.02303
  n-local -2671.32834 -2671.32834 -2671.32834     0.00000     0.00000     0.00000
  augment  1409.64455  1409.64455  1409.64455     0.00000     0.00000     0.00000
  Kinetic 10501.16123 10489.06263 10489.05819     0.45324     9.48983     0.72049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.67847   -37.51214   -35.18194    -5.45151    -0.17480    -1.84221
  in kB     -20.37199   -26.64706   -24.99178    -3.87252    -0.12417    -1.30863
  external pressure =      -24.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.34 kB
  Total+kin.    -4.792      -4.739      -6.497      -3.733      -1.795      -1.959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.31839637 eV

  energy  without entropy=    -1438.31628209  energy(sigma->0) =    -1438.31769161
 
 d Force =-0.6560173E-01[-0.205E+00, 0.734E-01]  d Energy =-0.6573999E-01 0.138E-03
 d Force =-0.1500507E+02[-0.171E+02,-0.129E+02]  d Ewald  =-0.1500392E+02-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.318396  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.919709 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5369: real time    0.6208
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4642.88       4584.38

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3162: real time   15.6041


--------------------------------------- Iteration   2400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0681
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7480: real time    3.7485
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8824: real time    3.9089

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1105278E+00  (-0.5151621E-02)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6003528 magnetization 

  free energy =  -0.143820783595E+04  energy without entropy=  -0.143820553199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6319: real time    3.6323
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7726: real time    3.7977

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8478806E-02  (-0.9111442E-02)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6001210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3067  2.1408  1.7770  1.7770  1.4582  1.4582  1.4501  1.2758  1.2758  0.9439
  0.9439  0.8830  0.8830  0.6723  0.6723  0.7538  0.7538  0.5957  0.4318  0.4318
  0.3048  0.3048  0.5514  0.2477  0.4881  0.4881  0.4353  0.4353  0.3680  0.3680
  0.3132  0.3391  0.3391  0.4204  0.4204  0.3894  0.3894

  free energy =  -0.143821631475E+04  energy without entropy=  -0.143821441801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0705
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3023: real time    3.3027
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4347: real time    3.4690

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4090809E-03  (-0.5272301E-03)
 number of electron     896.0000324 magnetization 
 augmentation part      199.5986146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.3067  2.1520  1.7690  1.7690  1.5344  1.4250  1.4250  1.3294  1.3294  0.9337
  0.9337  0.8969  0.8969  0.8045  0.8045  0.6628  0.6628  0.5991  0.5991  0.6000
  0.3017  0.3017  0.4403  0.4403  0.3972  0.3972  0.2567  0.2803  0.4167  0.4167
  0.3313  0.3313  0.4016  0.4016  0.4395  0.4395  0.3915  0.3915

  free energy =  -0.143821672383E+04  energy without entropy=  -0.143821446781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2400(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0696
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2204: real time    2.2207
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2940: real time    2.3176

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4138587E-04  (-0.5926422E-04)
 number of electron     896.0000324 magnetization 
 augmentation part      199.5986146 magnetization 

  free energy =  -0.143821676522E+04  energy without entropy=  -0.143821460244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.2035: real time    0.2036
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.96753-17257.88681-17050.73730  -151.35805  -433.51979  -141.58100
  Hartree  2555.28916  2497.35164  2688.58978   -86.65523  -331.62815  -112.76045
  E(xc)   -3987.33447 -3988.95402 -3990.04363     2.28528    -4.22069     1.59784
  Local    2317.12031  2460.29252  2065.60936   230.14002   758.99065   249.15554
  n-local -2671.73336 -2671.73336 -2671.73336     0.00000     0.00000     0.00000
  augment  1409.55686  1409.55686  1409.55686     0.00000     0.00000     0.00000
  Kinetic 10501.57617 10489.46978 10488.94157     0.53507     9.68691     0.60239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.12433   -37.53488   -35.44821    -5.05292    -0.69107    -2.98568
  in kB     -19.97835   -26.66321   -25.18092    -3.58938    -0.49091    -2.12090
  external pressure =      -23.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.29 kB
  Total+kin.    -4.315      -4.867      -6.682      -3.460      -1.952      -2.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.21676522 eV

  energy  without entropy=    -1438.21460244  energy(sigma->0) =    -1438.21604429
 
 d Force =-0.1015505E+00[-0.241E+00, 0.383E-01]  d Energy =-0.1016311E+00 0.806E-04
 d Force =-0.1493566E+02[-0.170E+02,-0.129E+02]  d Ewald  =-0.1493452E+02-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.216765  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.818078 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5403: real time    0.6182
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4647.38       4579.17

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3581: real time   15.6234


--------------------------------------- Iteration   2401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0691
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7143: real time    3.7147
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8477: real time    3.8770

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1480162E+00  (-0.5833847E-02)
 number of electron     896.0000267 magnetization 
 augmentation part      199.6033131 magnetization 

  free energy =  -0.143806870767E+04  energy without entropy=  -0.143806685648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0668
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6251: real time    3.6255
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7648: real time    3.7878

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9206740E-02  (-0.9789519E-02)
 number of electron     896.0000267 magnetization 
 augmentation part      199.6036712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.2315  2.0590  2.0590  1.6652  1.4801  1.3150  1.3150  1.2298  1.2298  0.9431
  0.9431  0.9716  0.6388  0.6388  0.7202  0.7202  0.5753  0.5753  0.4724  0.4724
  0.2366  0.4575  0.4575  0.3914  0.3914  0.3170  0.3170  0.3173  0.3173  0.3905
  0.3905  0.3655  0.3655  0.4623  0.4342

  free energy =  -0.143807791441E+04  energy without entropy=  -0.143807612302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3981: real time    3.3985
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5401: real time    3.5624

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4480281E-03  (-0.5644451E-03)
 number of electron     896.0000267 magnetization 
 augmentation part      199.6026563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2021  1.9867  1.9976  1.9976  1.3878  1.3151  1.3151  1.2728  1.2728  1.0438
  0.9562  0.9562  0.7252  0.7252  0.6346  0.6346  0.5989  0.5989  0.4558  0.4558
  0.4736  0.4736  0.3996  0.3996  0.3038  0.3038  0.2893  0.2893  0.2770  0.4038
  0.4038  0.4378  0.4091  0.4091  0.3656  0.3656

  free energy =  -0.143807836244E+04  energy without entropy=  -0.143807678734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2401(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0738
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2623: real time    2.2626
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3258: real time    2.3636

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3610030E-04  (-0.6526249E-04)
 number of electron     896.0000267 magnetization 
 augmentation part      199.6026563 magnetization 

  free energy =  -0.143807839854E+04  energy without entropy=  -0.143807670447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5669: real time    0.5670
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.77240-17258.90291-17057.11712  -140.25907  -428.55987  -150.92647
  Hartree  2570.93777  2500.30351  2684.97294   -79.96265  -327.51235  -118.32784
  E(xc)   -3987.46304 -3988.89910 -3989.95320     2.25591    -4.04533     1.62023
  Local    2280.15363  2458.43145  2075.94214   212.77626   749.15856   262.87116
  n-local -2672.27221 -2672.27221 -2672.27221     0.00000     0.00000     0.00000
  augment  1409.48629  1409.48629  1409.48629     0.00000     0.00000     0.00000
  Kinetic 10502.17058 10490.08959 10488.85400     0.61644     9.88202     0.56663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.39086   -37.39487   -35.71864    -4.57310    -1.07697    -4.19629
  in kB     -19.45732   -26.56376   -25.37303    -3.24854    -0.76503    -2.98087
  external pressure =      -23.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.15 kB
  Total+kin.    -3.699      -4.893      -6.869      -3.138      -2.009      -3.239


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07839854 eV

  energy  without entropy=    -1438.07670447  energy(sigma->0) =    -1438.07783385
 
 d Force =-0.1382622E+00[-0.279E+00, 0.205E-02]  d Energy =-0.1383667E+00 0.105E-03
 d Force =-0.1480016E+02[-0.169E+02,-0.127E+02]  d Ewald  =-0.1479910E+02-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.078399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.679711 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5410: real time    0.6298
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4648.22       4577.91

    ORTHCH:  cpu time    0.2554: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4444: real time   15.7328


--------------------------------------- Iteration   2402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0711
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7116: real time    3.7119
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8429: real time    3.8760

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1843147E+00  (-0.5996508E-02)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6096873 magnetization 

  free energy =  -0.143789404776E+04  energy without entropy=  -0.143789319989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0729
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6427: real time    3.6433
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0617: real time    0.0621
    MIXING:  cpu time    0.0077: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8127

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9222132E-02  (-0.9826474E-02)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6074144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.1831  2.0570  2.0570  1.9455  1.4747  1.2806  1.2806  1.2924  1.2924  1.0289
  1.0289  1.0394  0.8159  0.6527  0.6527  0.6930  0.6930  0.6088  0.4533  0.4533
  0.5032  0.5032  0.4912  0.4912  0.4456  0.4456  0.3159  0.3159  0.3813  0.3813
  0.2544  0.2713  0.3996  0.3996  0.3487  0.3487  0.3602  0.3602

  free energy =  -0.143790326989E+04  energy without entropy=  -0.143790241332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0712
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3756: real time    3.3764
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5080: real time    3.5446

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4232699E-03  (-0.5525944E-03)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6076700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1819  2.0952  2.0952  1.9298  1.4906  1.3240  1.3240  1.2592  1.2592  1.0748
  1.0748  1.0293  0.8225  0.7049  0.7049  0.6577  0.6577  0.6455  0.4455  0.4455
  0.4958  0.4958  0.2298  0.3133  0.3133  0.3921  0.3921  0.4469  0.4469  0.4812
  0.4812  0.2737  0.3606  0.3606  0.4037  0.4037  0.3198  0.3405  0.3617

  free energy =  -0.143790369316E+04  energy without entropy=  -0.143790296513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2402(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2151: real time    2.2154
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2904: real time    2.3126

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4141429E-04  (-0.6170404E-04)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6076700 magnetization 

  free energy =  -0.143790373457E+04  energy without entropy=  -0.143790302037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.21466-17259.71545-17064.25630  -128.37454  -422.96919  -160.77208
  Hartree  2586.84507  2503.40511  2680.37818   -73.01509  -323.18942  -123.89423
  E(xc)   -3987.62990 -3988.87979 -3989.87806     2.21758    -3.86177     1.64354
  Local    2242.63560  2456.19766  2087.99740   194.42637   738.60155   276.98737
  n-local -2672.90801 -2672.90801 -2672.90801     0.00000     0.00000     0.00000
  augment  1409.41261  1409.41261  1409.41261     0.00000     0.00000     0.00000
  Kinetic 10502.89296 10490.90830 10488.80155     0.70845    10.09656     0.62168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.59780   -37.21105   -36.08411    -4.03724    -1.32228    -5.41372
  in kB     -18.89397   -26.43317   -25.63265    -2.86789    -0.93929    -3.84568
  external pressure =      -23.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.02 kB
  Total+kin.    -3.029      -4.899      -7.125      -2.781      -1.959      -3.887


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.90373457 eV

  energy  without entropy=    -1437.90302037  energy(sigma->0) =    -1437.90349651
 
 d Force =-0.1745041E+00[-0.315E+00,-0.341E-01]  d Energy =-0.1746640E+00 0.160E-03
 d Force =-0.1460694E+02[-0.167E+02,-0.125E+02]  d Ewald  =-0.1460601E+02-0.934E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1140


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.903735  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.505047 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5357: real time    0.6696
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4649.91       4577.20

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4079: real time   15.7434


--------------------------------------- Iteration   2403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0719
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7806: real time    3.7810
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9114: real time    3.9436

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2192234E+00  (-0.6570571E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6151019 magnetization 

  free energy =  -0.143768446975E+04  energy without entropy=  -0.143768512787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0735
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6416: real time    3.6420
       DOS:  cpu time    0.0020: real time   45.5786
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time   49.3840

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9348088E-02  (-0.9980257E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6139717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2090  2.2090  1.9212  1.7314  1.7314  1.3522  1.3522  1.1619  1.1619  0.9009
  0.9009  0.9496  0.5526  0.5526  0.7497  0.6280  0.6280  0.4737  0.4737  0.3945
  0.3945  0.2541  0.2630  0.5109  0.5109  0.4515  0.4515  0.3844  0.3844  0.3552
  0.3552  0.3217  0.3935  0.3935  0.4428  0.3827

  free energy =  -0.143769381784E+04  energy without entropy=  -0.143769446332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0717
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4288: real time    3.4292
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5612: real time    3.5964

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4238688E-03  (-0.5424315E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6146821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2058  2.2058  2.0073  1.7402  1.7402  1.3379  1.3379  1.1534  1.1534  0.9168
  0.9168  0.8943  0.8943  0.5585  0.5585  0.6711  0.6711  0.4871  0.4871  0.5680
  0.4577  0.4577  0.3920  0.3920  0.2623  0.2623  0.5123  0.3908  0.3908  0.4373
  0.4373  0.3374  0.3374  0.3087  0.3732  0.3732  0.3836

  free energy =  -0.143769424171E+04  energy without entropy=  -0.143769498049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2403(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0684
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.2196: real time    2.2200
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2835: real time    2.3154

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3585350E-04  (-0.5582659E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6146821 magnetization 

  free energy =  -0.143769427756E+04  energy without entropy=  -0.143769503508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.47905-17260.21326-17072.13853  -115.79629  -416.80399  -171.00762
  Hartree  2602.75240  2506.72208  2675.37754   -66.02448  -318.73609  -129.59145
  E(xc)   -3987.82386 -3988.87912 -3989.80614     2.17382    -3.67175     1.66587
  Local    2205.06429  2453.51204  2101.22913   175.38251   727.44926   291.56138
  n-local -2673.58554 -2673.58554 -2673.58554     0.00000     0.00000     0.00000
  augment  1409.35577  1409.35577  1409.35577     0.00000     0.00000     0.00000
  Kinetic 10503.73419 10491.87330 10488.76745     0.81009    10.34241     0.77594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.61327   -36.84621   -36.43179    -3.45435    -1.42016    -6.59589
  in kB     -18.19460   -26.17401   -25.87962    -2.45383    -1.00882    -4.68544
  external pressure =      -23.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.79 kB
  Total+kin.    -2.213      -4.785      -7.368      -2.391      -1.803      -4.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.69427756 eV

  energy  without entropy=    -1437.69503508  energy(sigma->0) =    -1437.69453007
 
 d Force =-0.2091243E+00[-0.349E+00,-0.688E-01]  d Energy =-0.2094570E+00 0.333E-03
 d Force =-0.1435637E+02[-0.164E+02,-0.123E+02]  d Ewald  =-0.1435562E+02-0.749E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1758


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.694278  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.295590 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5411: real time    0.6221
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4655.11       4582.69

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4987: real time   63.7476


--------------------------------------- Iteration   2404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0688
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7472: real time    3.7477
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8807: real time    3.9092

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2510572E+00  (-0.6261009E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.6237410 magnetization 

  free energy =  -0.143744318447E+04  energy without entropy=  -0.143744548258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6241: real time    3.6246
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.7907

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9283010E-02  (-0.9907756E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.6231188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.2150  2.2150  1.8436  1.8436  1.7297  1.3940  1.3940  1.1369  1.1369  0.9824
  0.9824  0.9528  0.8210  0.8210  0.7682  0.5636  0.5636  0.5780  0.5780  0.4642
  0.4642  0.3917  0.3917  0.5528  0.5528  0.2526  0.2526  0.3937  0.3937  0.4439
  0.4439  0.3448  0.3448  0.3234  0.3234  0.3778  0.3778  0.3801  0.4400

  free energy =  -0.143745246748E+04  energy without entropy=  -0.143745489148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0681
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3937: real time    3.3941
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5340: real time    3.5579

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4321963E-03  (-0.5509623E-03)
 number of electron     895.9999657 magnetization 
 augmentation part      199.6226923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.2747  2.0032  1.8619  1.8619  1.5172  1.5172  1.0975  1.0975  1.0712  1.0712
  0.7676  0.7676  0.6878  0.6878  0.5029  0.5029  0.6332  0.4987  0.4987  0.5643
  0.5643  0.2510  0.4177  0.4177  0.4381  0.4381  0.3539  0.3539  0.2935  0.3385
  0.3385  0.3645  0.3645  0.3649  0.3819

  free energy =  -0.143745289967E+04  energy without entropy=  -0.143745530428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2404(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0688
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2374: real time    2.2377
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3102: real time    2.3339

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4182113E-04  (-0.6309216E-04)
 number of electron     895.9999657 magnetization 
 augmentation part      199.6226923 magnetization 

  free energy =  -0.143745294149E+04  energy without entropy=  -0.143745534160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5558: real time    0.5559
    STRESS:  cpu time    0.2011: real time    0.2012
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.75728-17260.29243-17080.73492  -102.62810  -410.12928  -181.52822
  Hartree  2618.35293  2510.37345  2669.83528   -59.09295  -314.19059  -135.46667
  E(xc)   -3988.03519 -3988.89906 -3989.73681     2.12805    -3.47874     1.68509
  Local    2167.92545  2450.09275  2115.71954   155.83019   715.77473   306.56423
  n-local -2674.34518 -2674.34518 -2674.34518     0.00000     0.00000     0.00000
  augment  1409.31638  1409.31638  1409.31638     0.00000     0.00000     0.00000
  Kinetic 10504.64044 10492.97916 10488.79653     0.92532    10.62197     1.04016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.53392   -36.40641   -36.78066    -2.83749    -1.40191    -7.70542
  in kB     -17.42787   -25.86159   -26.12744    -2.01564    -0.99586    -5.47361
  external pressure =      -23.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -4.52 kB
  Total+kin.    -1.321      -4.624      -7.613      -1.973      -1.565      -5.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45294149 eV

  energy  without entropy=    -1437.45534160  energy(sigma->0) =    -1437.45374153
 
 d Force =-0.2411305E+00[-0.381E+00,-0.101E+00]  d Energy =-0.2413361E+00 0.206E-03
 d Force =-0.1404651E+02[-0.161E+02,-0.120E+02]  d Ewald  =-0.1404600E+02-0.508E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1156


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.452941  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.054254 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5431: real time    0.6885
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4654.69       4582.12

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4506: real time   15.7811


--------------------------------------- Iteration   2405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.8128: real time    3.8133
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9483: real time    3.9765

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2789384E+00  (-0.6796257E-02)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6335008 magnetization 

  free energy =  -0.143717396130E+04  energy without entropy=  -0.143717767558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0691: real time    0.0927
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5951: real time    3.5955
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7840

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9470670E-02  (-0.1007676E-01)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6320984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.3166  1.9362  1.8287  1.8287  1.7335  1.3391  1.1210  1.1210  1.1217  1.1217
  0.7456  0.7456  0.8501  0.8501  0.7111  0.7111  0.4920  0.4920  0.6076  0.6076
  0.4995  0.4995  0.4365  0.4365  0.2508  0.4274  0.4274  0.3485  0.3485  0.4534
  0.2716  0.2952  0.3676  0.3676  0.3667  0.3708  0.3708

  free energy =  -0.143718343197E+04  energy without entropy=  -0.143718704067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0616
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4921: real time    3.4925
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6229: real time    3.6506

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4082057E-03  (-0.6003990E-03)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6322172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.3269  1.9353  1.9353  1.7312  1.5973  1.5973  1.1376  1.1376  1.0782  1.0782
  0.7798  0.7798  0.8726  0.8726  0.7026  0.7026  0.4981  0.4981  0.6014  0.6014
  0.4499  0.4499  0.4997  0.4997  0.4728  0.4112  0.4112  0.3377  0.3377  0.2604
  0.2604  0.2814  0.3633  0.3633  0.4165  0.3542  0.3679  0.3679

  free energy =  -0.143718384018E+04  energy without entropy=  -0.143718761808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2405(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2733: real time    2.2738
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3443: real time    2.3665

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1705134E-04  (-0.7037917E-04)
 number of electron     895.9999687 magnetization 
 augmentation part      199.6322172 magnetization 

  free energy =  -0.143718385723E+04  energy without entropy=  -0.143718752334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.25173-17259.85736-17090.00536   -88.97993  -403.01933  -192.23486
  Hartree  2633.94788  2514.34891  2663.81982   -52.23717  -309.54740  -141.32257
  E(xc)   -3988.26253 -3988.93685 -3989.67251     2.08213    -3.28010     1.70256
  Local    2131.11334  2445.91536  2131.36928   135.83947   703.71596   321.75668
  n-local -2675.09499 -2675.09499 -2675.09499     0.00000     0.00000     0.00000
  augment  1409.29056  1409.29056  1409.29056     0.00000     0.00000     0.00000
  Kinetic 10505.57410 10494.17343 10488.86768     1.06853    10.90316     1.41321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.31486   -35.79241   -37.05699    -2.22697    -1.22771    -8.68498
  in kB     -16.56190   -25.42543   -26.32374    -1.58194    -0.87211    -6.16945
  external pressure =      -22.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.16 kB
  Total+kin.    -0.320      -4.346      -7.807      -1.554      -1.218      -5.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.18385723 eV

  energy  without entropy=    -1437.18752334  energy(sigma->0) =    -1437.18507926
 
 d Force =-0.2691834E+00[-0.408E+00,-0.130E+00]  d Energy =-0.2690843E+00-0.991E-04
 d Force =-0.1367086E+02[-0.158E+02,-0.116E+02]  d Ewald  =-0.1367059E+02-0.267E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1550


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.183857  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.785170 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5159: real time    0.7539
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4653.42       4575.09

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6078: real time   16.0629


--------------------------------------- Iteration   2406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1086
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7988: real time    3.7992
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9274: real time    3.9995

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3008971E+00  (-0.6741243E-02)
 number of electron     895.9999753 magnetization 
 augmentation part      199.6432512 magnetization 

  free energy =  -0.143688294308E+04  energy without entropy=  -0.143688666254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0633
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5663: real time    3.5669
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7055: real time    3.7258

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8951471E-02  (-0.9638487E-02)
 number of electron     895.9999753 magnetization 
 augmentation part      199.6400773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.1484  1.8797  1.7347  1.6842  1.6842  1.5232  1.0744  1.0744  1.0040  1.0040
  0.8737  0.7874  0.7874  0.6588  0.6588  0.5744  0.5744  0.5710  0.5710  0.4266
  0.4266  0.2487  0.2487  0.3349  0.3349  0.4696  0.4696  0.2856  0.3968  0.3968
  0.3373  0.3373  0.3914  0.3914  0.3842

  free energy =  -0.143689189455E+04  energy without entropy=  -0.143689556239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4309: real time    3.4312
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5610: real time    3.5901

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4312852E-03  (-0.5738115E-03)
 number of electron     895.9999753 magnetization 
 augmentation part      199.6398998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.1454  1.8703  1.8703  1.6732  1.6732  1.6799  1.0688  1.0688  0.9897  0.9897
  0.8857  0.7421  0.7421  0.7818  0.7818  0.5761  0.5761  0.6006  0.6006  0.4290
  0.4290  0.2253  0.4452  0.4452  0.3385  0.3385  0.4050  0.4050  0.2715  0.2815
  0.3252  0.3252  0.3536  0.4276  0.3937  0.3937

  free energy =  -0.143689232584E+04  energy without entropy=  -0.143689610831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2406(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2186: real time    2.2189
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2910: real time    2.3098

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3107873E-04  (-0.6576880E-04)
 number of electron     895.9999753 magnetization 
 augmentation part      199.6398998 magnetization 

  free energy =  -0.143689235692E+04  energy without entropy=  -0.143689620373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5614: real time    0.5617
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17042.16862-17258.82633-17099.89581   -74.96608  -395.55756  -203.03346
  Hartree  2649.09763  2518.84145  2657.41032   -45.34959  -304.83370  -147.19309
  E(xc)   -3988.51470 -3989.00462 -3989.63322     2.03185    -3.08321     1.71543
  Local    2095.23512  2440.66588  2147.93919   115.39618   691.34907   337.09918
  n-local -2675.81194 -2675.81194 -2675.81194     0.00000     0.00000     0.00000
  augment  1409.23188  1409.23188  1409.23188     0.00000     0.00000     0.00000
  Kinetic 10506.45582 10495.34907 10488.95230     1.26338    11.17478     1.88935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.10629   -35.18608   -37.43876    -1.62426    -0.95062    -9.52257
  in kB     -15.70339   -24.99472   -26.59493    -1.15381    -0.67528    -6.76444
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -3.82 kB
  Total+kin.     0.682      -4.080      -8.075      -1.130      -0.802      -5.923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.89235692 eV

  energy  without entropy=    -1436.89620373  energy(sigma->0) =    -1436.89363919
 
 d Force =-0.2915378E+00[-0.429E+00,-0.154E+00]  d Energy =-0.2915003E+00-0.375E-04
 d Force =-0.1322309E+02[-0.153E+02,-0.111E+02]  d Ewald  =-0.1322313E+02 0.375E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1191


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.892357  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.493669 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5162: real time    0.5878
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4656.80       4573.12

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4098: real time   15.7138


--------------------------------------- Iteration   2407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0616
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7596: real time    3.7600
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8875: real time    3.9130

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3163151E+00  (-0.5379821E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6494446 magnetization 

  free energy =  -0.143657601076E+04  energy without entropy=  -0.143657816478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0632: real time    0.0900
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6414: real time    3.6418
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8284

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8478398E-02  (-0.9279670E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6506223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1486  1.9016  1.9016  1.9338  1.5361  1.5361  1.4214  1.0624  1.0624  0.9990
  0.9990  1.0367  0.8787  0.7299  0.7299  0.6225  0.6225  0.4643  0.4643  0.5558
  0.5558  0.5379  0.3707  0.3707  0.4064  0.4064  0.2424  0.2424  0.3753  0.3753
  0.2883  0.3154  0.4157  0.4157  0.3983  0.3983  0.3592  0.3752

  free energy =  -0.143658448916E+04  energy without entropy=  -0.143658672158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3628: real time    3.3633
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5033: real time    3.5208

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3682029E-03  (-0.4981041E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6496861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.1552  1.9114  1.9114  1.9206  1.5443  1.5443  1.3902  1.3902  1.0462  1.0462
  0.9700  0.9700  0.8777  0.7582  0.7582  0.4636  0.4636  0.6451  0.5922  0.5922
  0.4381  0.4381  0.5056  0.5056  0.2446  0.2446  0.4205  0.4205  0.3335  0.3335
  0.4430  0.4430  0.2879  0.4393  0.3279  0.3816  0.3816  0.3498  0.3578

  free energy =  -0.143658485736E+04  energy without entropy=  -0.143658715785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2407(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0651
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2389: real time    2.2392
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3118: real time    2.3311

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1180824E-04  (-0.5583383E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6496861 magnetization 

  free energy =  -0.143658486917E+04  energy without entropy=  -0.143658718363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17020.72145-17257.13404-17110.33754   -60.70201  -387.83804  -213.83333
  Hartree  2663.89870  2523.48778  2650.02961   -38.27230  -300.16393  -153.17810
  E(xc)   -3988.76950 -3989.08054 -3989.59893     1.97803    -2.88905     1.71944
  Local    2060.28217  2434.50772  2165.88977    94.44118   678.82164   352.60211
  n-local -2676.46093 -2676.46093 -2676.46093     0.00000     0.00000     0.00000
  augment  1409.18221  1409.18221  1409.18221     0.00000     0.00000     0.00000
  Kinetic 10507.31595 10496.54511 10489.11845     1.52191    11.41784     2.45825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.90433   -34.58418   -37.80883    -1.03320    -0.65153   -10.23162
  in kB     -14.84956   -24.56715   -26.85781    -0.73394    -0.46282    -7.26811
  external pressure =      -22.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -3.49 kB
  Total+kin.     1.687      -3.822      -8.332      -0.703      -0.376      -6.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.58486917 eV

  energy  without entropy=    -1436.58718363  energy(sigma->0) =    -1436.58564065
 
 d Force =-0.3071684E+00[-0.444E+00,-0.171E+00]  d Energy =-0.3074877E+00 0.319E-03
 d Force =-0.1269750E+02[-0.148E+02,-0.106E+02]  d Ewald  =-0.1269779E+02 0.290E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.584869  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.186182 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5192: real time    0.5929
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4655.81       4575.38

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4382: real time   15.6702


--------------------------------------- Iteration   2408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0626
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.7819: real time    3.7822
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9082: real time    3.9351

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3246778E+00  (-0.5335966E-02)
 number of electron     895.9999869 magnetization 
 augmentation part      199.6612487 magnetization 

  free energy =  -0.143626017953E+04  energy without entropy=  -0.143625967966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0632
    SETDIJ:  cpu time    0.0238: real time    0.0240
     EDDAV:  cpu time    3.6705: real time    3.6709
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8259

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8229363E-02  (-0.9022556E-02)
 number of electron     895.9999869 magnetization 
 augmentation part      199.6610191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.0881  2.0881  1.6489  1.6489  1.6641  1.5381  1.5381  1.0579  1.0579  0.9381
  0.9381  0.9087  0.9087  0.6696  0.6696  0.7291  0.7291  0.4665  0.4665  0.1927
  0.4359  0.4359  0.3930  0.3930  0.2683  0.2831  0.4358  0.4358  0.3710  0.3710
  0.4454  0.3252  0.3644  0.3644  0.4140  0.3690

  free energy =  -0.143626840890E+04  energy without entropy=  -0.143626792458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0604
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4458: real time    3.4461
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5831: real time    3.6005

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3503652E-03  (-0.5155042E-03)
 number of electron     895.9999869 magnetization 
 augmentation part      199.6604208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1311  2.1311  1.6889  1.6889  1.6534  1.4998  1.4998  1.0834  1.0834  0.9361
  0.9361  0.8511  0.8511  0.7180  0.7180  0.7387  0.7387  0.5387  0.5387  0.4275
  0.4275  0.1952  0.4483  0.4483  0.4095  0.4095  0.3853  0.3853  0.2710  0.2798
  0.4444  0.4195  0.3632  0.3632  0.3395  0.3395  0.3387

  free energy =  -0.143626875926E+04  energy without entropy=  -0.143626833373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2408(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1907: real time    2.1910
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2624: real time    2.2814

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2757440E-04  (-0.5629067E-04)
 number of electron     895.9999869 magnetization 
 augmentation part      199.6604208 magnetization 

  free energy =  -0.143626878684E+04  energy without entropy=  -0.143626823620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17000.12359-17254.73199-17121.25183   -46.30144  -379.96646  -224.54502
  Hartree  2678.04446  2528.73222  2642.53257   -31.49879  -295.55102  -159.18162
  E(xc)   -3989.01263 -3989.14924 -3989.55508     1.92279    -2.69382     1.72277
  Local    2026.93945  2427.15151  2184.46436    73.56468   666.31524   368.16698
  n-local -2677.06520 -2677.06520 -2677.06520     0.00000     0.00000     0.00000
  augment  1409.17222  1409.17222  1409.17222     0.00000     0.00000     0.00000
  Kinetic 10508.09600 10497.72869 10489.35796     1.85296    11.60508     3.09088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.58076   -33.79327   -37.97647    -0.45979    -0.29099   -10.74601
  in kB     -13.90935   -24.00532   -26.97690    -0.32662    -0.20671    -7.63352
  external pressure =      -21.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -3.03 kB
  Total+kin.     2.787      -3.438      -8.441      -0.276       0.088      -6.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.26878684 eV

  energy  without entropy=    -1436.26823620  energy(sigma->0) =    -1436.26860329
 
 d Force =-0.3155850E+00[-0.451E+00,-0.181E+00]  d Energy =-0.3160823E+00 0.497E-03
 d Force =-0.1208505E+02[-0.142E+02,-0.100E+02]  d Ewald  =-0.1208560E+02 0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1158


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.268787  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.870099 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5268: real time    0.5866
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4653.70       4577.06

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4908: real time   15.7269


--------------------------------------- Iteration   2409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0625
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7430: real time    3.7434
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.8984

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3243687E+00  (-0.4773669E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.6724329 magnetization 

  free energy =  -0.143594439054E+04  energy without entropy=  -0.143593997594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0615
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6503: real time    3.6507
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7827: real time    3.8100

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7097672E-02  (-0.7781549E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.6685695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.1366  2.1366  1.7068  1.6557  1.6557  1.4934  1.4934  0.9782  0.9782  1.0976
  1.0976  0.9325  0.9325  1.0016  0.6301  0.6301  0.7702  0.6921  0.6921  0.4693
  0.4693  0.1736  0.4532  0.4532  0.4958  0.4225  0.4225  0.3679  0.3679  0.2715
  0.2715  0.4296  0.4296  0.2884  0.3399  0.3399  0.3271  0.3271  0.3957

  free energy =  -0.143595148821E+04  energy without entropy=  -0.143594707086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0604
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3442: real time    3.3447
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4739: real time    3.4999

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3134362E-03  (-0.4319493E-03)
 number of electron     895.9999843 magnetization 
 augmentation part      199.6687338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.0404  1.8666  1.8666  1.5988  1.2954  1.2954  1.2308  1.2308  1.1925  1.0007
  1.0007  0.9840  0.7805  0.7805  0.6472  0.6472  0.1577  0.4888  0.4888  0.4386
  0.4386  0.3207  0.3207  0.3921  0.3921  0.2801  0.2979  0.2979  0.4700  0.4700
  0.3379  0.3737  0.3737  0.4247  0.4046

  free energy =  -0.143595180165E+04  energy without entropy=  -0.143594748899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2409(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0622
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1981: real time    2.1983
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2718: real time    2.2894

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3387051E-04  (-0.4874857E-04)
 number of electron     895.9999843 magnetization 
 augmentation part      199.6687338 magnetization 

  free energy =  -0.143595183552E+04  energy without entropy=  -0.143594739188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5643: real time    0.5647
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0412: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.58914-17251.58795-17132.54813   -31.87607  -372.06113  -235.07743
  Hartree  2691.13558  2534.52334  2634.95521   -24.99694  -291.01162  -165.12832
  E(xc)   -3989.25185 -3989.21816 -3989.51705     1.86492    -2.50073     1.72245
  Local    1995.67621  2418.49934  2203.38272    52.87905   653.92398   383.62393
  n-local -2677.56656 -2677.56656 -2677.56656     0.00000     0.00000     0.00000
  augment  1409.15517  1409.15517  1409.15517     0.00000     0.00000     0.00000
  Kinetic 10508.74308 10498.82491 10489.61217     2.25415    11.72327     3.78068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.32899   -33.00139   -38.15795     0.12510     0.07377   -11.07869
  in kB     -13.02015   -23.44281   -27.10582     0.08887     0.05240    -7.86984
  external pressure =      -21.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.59 kB
  Total+kin.     3.844      -3.062      -8.554       0.170       0.547      -6.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.95183552 eV

  energy  without entropy=    -1435.94739188  energy(sigma->0) =    -1435.95035430
 
 d Force =-0.3164995E+00[-0.450E+00,-0.183E+00]  d Energy =-0.3169513E+00 0.452E-03
 d Force =-0.1138162E+02[-0.134E+02,-0.932E+01]  d Ewald  =-0.1138239E+02 0.767E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1481


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.951836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.553148 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5352: real time    0.7267
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4653.14       4580.72

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3912: real time   15.7919


--------------------------------------- Iteration   2410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1154
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7612: real time    3.7615
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9669

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3181941E+00  (-0.4939155E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6771198 magnetization 

  free energy =  -0.143563360750E+04  energy without entropy=  -0.143562499058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0642
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6687: real time    3.6690
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8077: real time    3.8278

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7809072E-02  (-0.8432354E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6756628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.0035  1.9018  1.9018  1.6011  1.3840  1.3840  1.3618  1.2697  1.2697  0.9939
  0.9939  0.9567  0.9567  0.7800  0.6565  0.6565  0.1348  0.5492  0.5492  0.5175
  0.5175  0.4613  0.4613  0.3560  0.3560  0.3917  0.3917  0.2619  0.2974  0.2974
  0.3496  0.3496  0.4226  0.4033  0.3628  0.3741  0.3741

  free energy =  -0.143564141657E+04  energy without entropy=  -0.143563294798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0628
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3313: real time    3.3318
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4706: real time    3.4900

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3258223E-03  (-0.4706299E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6761662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.0729  1.8959  1.8959  1.6000  1.4160  1.3578  1.3578  1.2923  1.2923  1.0231
  1.0231  0.9556  0.9556  0.7819  0.6570  0.6570  0.6561  0.6561  0.1272  0.4594
  0.4594  0.4419  0.4419  0.3567  0.3567  0.4069  0.4069  0.2478  0.4547  0.4547
  0.2847  0.2847  0.4197  0.4056  0.3461  0.3461  0.3683  0.3683

  free energy =  -0.143564174239E+04  energy without entropy=  -0.143563323216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2410(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0676
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1784: real time    2.1786
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2402: real time    2.2738

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3124825E-04  (-0.4924398E-04)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6761662 magnetization 

  free energy =  -0.143564177364E+04  energy without entropy=  -0.143563324741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16962.32531-17247.68327-17144.12799   -17.53662  -364.25266  -245.33732
  Hartree  2703.73999  2540.75382  2626.44951   -18.39594  -286.78284  -170.93182
  E(xc)   -3989.47756 -3989.27870 -3989.47916     1.80202    -2.30857     1.71609
  Local    1966.06291  2408.57426  2223.40069    32.06665   642.01090   398.79674
  n-local -2677.91267 -2677.91267 -2677.91267     0.00000     0.00000     0.00000
  augment  1409.14646  1409.14646  1409.14646     0.00000     0.00000     0.00000
  Kinetic 10509.22637 10499.83824 10489.88468     2.72374    11.75668     4.50792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.17129   -32.19334   -38.26996     0.65984     0.42352   -11.24839
  in kB     -12.19776   -22.86881   -27.18538     0.46873     0.30085    -7.99039
  external pressure =      -20.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.15 kB
  Total+kin.     4.840      -2.683      -8.609       0.590       0.988      -6.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64177364 eV

  energy  without entropy=    -1435.63324741  energy(sigma->0) =    -1435.63893156
 
 d Force =-0.3097916E+00[-0.442E+00,-0.178E+00]  d Energy =-0.3100619E+00 0.270E-03
 d Force =-0.1058780E+02[-0.126E+02,-0.854E+01]  d Ewald  =-0.1058876E+02 0.959E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.641774  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.243086 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5321: real time    0.6141
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4649.06       4580.30

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3665: real time   15.6730


--------------------------------------- Iteration   2411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0613
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7370: real time    3.7374
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8646: real time    3.8902

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3048627E+00  (-0.5843437E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6836643 magnetization 

  free energy =  -0.143533687972E+04  energy without entropy=  -0.143532444262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0614: real time    0.0853
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6608: real time    3.6612
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    3.8161: real time    3.8473

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8355742E-02  (-0.8966575E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6819805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.0953  1.8390  1.8390  1.6953  1.5118  1.3279  1.3279  1.0544  1.0544  0.9095
  0.9095  0.8809  0.7658  0.7658  0.6568  0.6568  0.5758  0.5758  0.4908  0.4908
  0.2079  0.2079  0.5313  0.3336  0.3336  0.4673  0.3086  0.3086  0.4050  0.4050
  0.3865  0.3865  0.3556  0.3556  0.3570

  free energy =  -0.143534523547E+04  energy without entropy=  -0.143533263310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1200: real time    0.1593
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3717: real time    3.3721
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5852: real time    3.6217

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3979994E-03  (-0.5443563E-03)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6829876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.0905  1.9071  1.7968  1.7968  1.6742  1.2860  1.2860  1.1048  1.1048  0.9205
  0.9205  0.8562  0.8562  0.7152  0.7152  0.7524  0.5474  0.5474  0.4942  0.4942
  0.2119  0.2119  0.3349  0.3349  0.5170  0.4552  0.4552  0.2859  0.3074  0.3906
  0.3906  0.3995  0.3995  0.3499  0.3759  0.3759

  free energy =  -0.143534563347E+04  energy without entropy=  -0.143533323258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2411(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0760
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2858: real time    2.2860
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3499: real time    2.3897

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2914196E-04  (-0.6864288E-04)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6829876 magnetization 

  free energy =  -0.143534566261E+04  energy without entropy=  -0.143533314859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5580: real time    0.5584
    STRESS:  cpu time    0.2064: real time    0.2064
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16945.52915-17243.00854-17155.89191    -3.39295  -356.68336  -255.22589
  Hartree  2714.78817  2547.47868  2617.75824   -12.12799  -282.73662  -176.80829
  E(xc)   -3989.68097 -3989.31879 -3989.43744     1.73490    -2.11879     1.70439
  Local    1939.37898  2397.33874  2243.69913    11.73481   630.58486   413.82067
  n-local -2678.16031 -2678.16031 -2678.16031     0.00000     0.00000     0.00000
  augment  1409.15786  1409.15786  1409.15786     0.00000     0.00000     0.00000
  Kinetic 10509.53305 10500.76368 10490.22551     3.22185    11.70541     5.24973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.14385   -31.38017   -38.28041     1.17062     0.75149   -11.25939
  in kB     -11.46792   -22.29116   -27.19280     0.83156     0.53383    -7.99820
  external pressure =      -20.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -1.71 kB
  Total+kin.     5.749      -2.311      -8.581       0.998       1.405      -6.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.34566261 eV

  energy  without entropy=    -1435.33314859  energy(sigma->0) =    -1435.34149127
 
 d Force =-0.2958531E+00[-0.426E+00,-0.165E+00]  d Energy =-0.2961110E+00 0.258E-03
 d Force =-0.9706327E+01[-0.117E+02,-0.768E+01]  d Ewald  =-0.9707425E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.345663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.946975 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5395: real time    0.6021
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4644.42       4579.88

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5905: real time   15.8433


--------------------------------------- Iteration   2412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0623
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7452: real time    3.7456
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8718: real time    3.8979

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2845721E+00  (-0.5650771E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.6909554 magnetization 

  free energy =  -0.143506106139E+04  energy without entropy=  -0.143504496518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1107
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6692: real time    3.6695
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8516: real time    3.8755

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8435889E-02  (-0.9085673E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6852585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.0938  1.9447  1.8572  1.8572  1.7114  1.2839  1.2839  1.1683  1.1683  0.9454
  0.9454  0.9128  0.9128  0.8011  0.6865  0.6865  0.5920  0.5920  0.4985  0.4985
  0.5329  0.5329  0.5561  0.2269  0.2269  0.3179  0.3179  0.4918  0.2932  0.2932
  0.4054  0.4054  0.4428  0.3478  0.3478  0.3812  0.3812  0.3681

  free energy =  -0.143506949728E+04  energy without entropy=  -0.143505371060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0628
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.4270: real time    3.4274
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5600: real time    3.5848

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3965109E-03  (-0.5267625E-03)
 number of electron     895.9999832 magnetization 
 augmentation part      199.6875847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1258  1.9510  1.8565  1.8565  1.7141  1.2953  1.2953  1.2523  1.2523  0.9846
  0.9846  0.8881  0.8881  0.7930  0.6858  0.6858  0.6641  0.6641  0.5250  0.5250
  0.4666  0.4666  0.2256  0.2256  0.3177  0.3177  0.5513  0.5201  0.3025  0.3025
  0.3866  0.3866  0.4317  0.4317  0.3967  0.3967  0.3713  0.3713  0.3523

  free energy =  -0.143506989379E+04  energy without entropy=  -0.143505393826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2412(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0637
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1770: real time    2.1772
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2506: real time    2.2685

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3164073E-04  (-0.5861682E-04)
 number of electron     895.9999832 magnetization 
 augmentation part      199.6875847 magnetization 

  free energy =  -0.143506992543E+04  energy without entropy=  -0.143505407865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16930.38464-17237.55677-17167.74458    10.44518  -349.50418  -264.64072
  Hartree  2725.27903  2554.48205  2609.01361    -6.10931  -279.12361  -182.50845
  E(xc)   -3989.86488 -3989.34425 -3989.39696     1.66505    -1.93299     1.68897
  Local    1914.76926  2385.01848  2264.09824    -8.04493   620.02381   428.36547
  n-local -2678.27873 -2678.27873 -2678.27873     0.00000     0.00000     0.00000
  augment  1409.15760  1409.15760  1409.15760     0.00000     0.00000     0.00000
  Kinetic 10509.61044 10501.57566 10490.57156     3.71290    11.57015     5.99009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.34340   -30.57742   -38.21072     1.66888     1.03318   -11.10464
  in kB     -10.89931   -21.72092   -27.14330     1.18550     0.73393    -7.88827
  external pressure =      -19.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.31 kB
  Total+kin.     6.501      -1.958      -8.484       1.400       1.780      -6.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06992543 eV

  energy  without entropy=    -1435.05407865  energy(sigma->0) =    -1435.06464317
 
 d Force =-0.2757329E+00[-0.406E+00,-0.146E+00]  d Energy =-0.2757372E+00 0.428E-05
 d Force =-0.8742314E+01[-0.108E+02,-0.673E+01]  d Ewald  =-0.8743538E+01 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.069925  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.671238 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5247: real time    0.7138
    FEWALD:  cpu time    0.0092: real time    0.0094

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4638.80       4579.31

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4864: real time   15.8691


--------------------------------------- Iteration   2413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0739
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7460: real time    3.7466
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8745: real time    3.9123

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2589962E+00  (-0.4813498E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6929072 magnetization 

  free energy =  -0.143481089763E+04  energy without entropy=  -0.143479238253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0650
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6392: real time    3.6397
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7809: real time    3.8006

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8121744E-02  (-0.8746118E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6882341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.0148  2.0148  2.1131  2.0192  1.3108  1.3108  1.2369  1.1711  1.1711  0.9579
  0.9579  0.7618  0.7618  0.7408  0.6391  0.6391  0.5860  0.5860  0.5804  0.4724
  0.4724  0.2021  0.3507  0.3507  0.5025  0.2649  0.2649  0.3473  0.3473  0.3156
  0.4369  0.4004  0.4004  0.3784  0.3784  0.3822

  free energy =  -0.143481901937E+04  energy without entropy=  -0.143480070596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3903: real time    3.3911
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5296: real time    3.5474

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3382725E-03  (-0.4938223E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6895362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.0144  2.0144  2.1057  2.0136  1.3041  1.3041  1.2596  1.2596  1.1852  0.9274
  0.9274  0.8118  0.8118  0.7645  0.6716  0.6716  0.6049  0.5246  0.5246  0.4407
  0.4407  0.5332  0.5332  0.2101  0.3512  0.3512  0.2638  0.2638  0.4641  0.3439
  0.3439  0.3166  0.3740  0.3740  0.4088  0.4088  0.3784

  free energy =  -0.143481935764E+04  energy without entropy=  -0.143480093120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2413(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0624
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1437: real time    2.1441
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2147: real time    2.2335

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3018803E-04  (-0.5051615E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6895362 magnetization 

  free energy =  -0.143481938783E+04  energy without entropy=  -0.143480095114E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16917.05599-17231.32192-17179.59851    23.86663  -342.87087  -273.47464
  Hartree  2734.08322  2562.39765  2599.92577    -0.40600  -275.89983  -188.07364
  E(xc)   -3990.02285 -3989.35022 -3989.35824     1.59286    -1.75248     1.66419
  Local    1893.49647  2370.85612  2284.76306   -27.06246   610.40631   442.34264
  n-local -2678.25000 -2678.25000 -2678.25000     0.00000     0.00000     0.00000
  augment  1409.15016  1409.15016  1409.15016     0.00000     0.00000     0.00000
  Kinetic 10509.44297 10502.29450 10490.92724     4.13839    11.36648     6.73245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.78750   -29.85518   -38.07199     2.12942     1.24962   -10.80900
  in kB     -10.50442   -21.20787   -27.04475     1.51265     0.88768    -7.67826
  external pressure =      -19.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.97 kB
  Total+kin.     7.080      -1.674      -8.325       1.771       2.099      -6.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.81938783 eV

  energy  without entropy=    -1434.80095114  energy(sigma->0) =    -1434.81324227
 
 d Force =-0.2503907E+00[-0.380E+00,-0.121E+00]  d Energy =-0.2505376E+00 0.147E-03
 d Force =-0.7708322E+01[-0.971E+01,-0.570E+01]  d Ewald  =-0.7709609E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.819388  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.420700 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5246: real time    0.5842
    FEWALD:  cpu time    0.0076: real time    0.0081

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4635.42       4580.58

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3338: real time   15.5800


--------------------------------------- Iteration   2414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7018: real time    3.7023
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8307: real time    3.8591

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2298456E+00  (-0.4976928E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6924492 magnetization 

  free energy =  -0.143458951208E+04  energy without entropy=  -0.143456948097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6287: real time    3.6291
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7701: real time    3.7893

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8546495E-02  (-0.9156521E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6894239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.0469  2.0469  2.1367  2.0318  1.3154  1.3154  1.3146  1.3146  1.0108  0.9245
  0.9245  0.9407  0.9407  0.6209  0.6209  0.6956  0.6956  0.6880  0.6880  0.4945
  0.4945  0.2111  0.2632  0.2632  0.3782  0.3782  0.5447  0.5276  0.5276  0.3170
  0.3586  0.3586  0.3543  0.3543  0.4056  0.4056  0.3555  0.3975  0.3867

  free energy =  -0.143459805858E+04  energy without entropy=  -0.143457805955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3599: real time    3.3603
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4921: real time    3.5194

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3782555E-03  (-0.5159413E-03)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6894034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1171  2.1171  2.0152  2.0152  1.4424  1.4424  1.2106  1.2106  0.9207  0.9207
  0.8389  0.8389  0.8228  0.7397  0.6588  0.6588  0.5090  0.5090  0.2215  0.3355
  0.3355  0.4604  0.4604  0.5100  0.2814  0.4108  0.4108  0.3608  0.3608  0.3295
  0.3295  0.3558  0.4158  0.4488  0.4685

  free energy =  -0.143459843683E+04  energy without entropy=  -0.143457869685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2414(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2189: real time    2.2191
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2900: real time    2.3082

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3758753E-04  (-0.6153090E-04)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6894034 magnetization 

  free energy =  -0.143459847442E+04  energy without entropy=  -0.143457867519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5646: real time    0.5652
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0411
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16905.68617-17224.29106-17191.38075    36.75706  -336.93777  -281.61849
  Hartree  2741.73834  2570.71635  2590.59290     4.59399  -273.27335  -193.34944
  E(xc)   -3990.14616 -3989.32769 -3989.31511     1.52143    -1.57415     1.63634
  Local    1875.16676  2355.42101  2305.56980   -44.71538   602.08996   455.51877
  n-local -2678.10064 -2678.10064 -2678.10064     0.00000     0.00000     0.00000
  augment  1409.14674  1409.14674  1409.14674     0.00000     0.00000     0.00000
  Kinetic 10509.00070 10502.89499 10491.27963     4.41894    11.09396     7.43421
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.51190   -29.17178   -37.83890     2.57604     1.39865   -10.37862
  in kB     -10.30865   -20.72241   -26.87917     1.82991     0.99354    -7.37253
  external pressure =      -19.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.68 kB
  Total+kin.     7.461      -1.428      -8.085       2.122       2.359      -5.808


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.59847442 eV

  energy  without entropy=    -1434.57867519  energy(sigma->0) =    -1434.59187468
 
 d Force =-0.2207737E+00[-0.350E+00,-0.918E-01]  d Energy =-0.2209134E+00 0.140E-03
 d Force =-0.6617142E+01[-0.861E+01,-0.462E+01]  d Ewald  =-0.6618457E+01 0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.598474  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.199787 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5192: real time    0.5827
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4636.27       4579.31

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.3228: real time   15.5596


--------------------------------------- Iteration   2415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0629
    SETDIJ:  cpu time    0.0249: real time    0.0256
     EDDAV:  cpu time    3.7138: real time    3.7142
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8399: real time    3.8667

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1957401E+00  (-0.5179842E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6918644 magnetization 

  free energy =  -0.143440269672E+04  energy without entropy=  -0.143438284574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6701: real time    3.6706
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8066: real time    3.8277

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7858413E-02  (-0.8478929E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6894012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.0821  2.0821  2.0152  2.0152  1.4435  1.4435  1.3011  1.3011  1.0849  1.0849
  0.9005  0.9005  0.8602  0.7071  0.7071  0.7340  0.5561  0.5561  0.3566  0.3566
  0.4829  0.4829  0.5298  0.2317  0.4763  0.4763  0.3944  0.3944  0.2772  0.3697
  0.3697  0.4222  0.4222  0.3982  0.3033  0.3339  0.3339

  free energy =  -0.143441055513E+04  energy without entropy=  -0.143439107336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0597
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3865: real time    3.3868
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5177: real time    3.5435

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3229099E-03  (-0.5164090E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6887415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.0822  2.0822  2.0199  2.0199  1.3985  1.3985  1.3530  1.3530  1.1029  1.1029
  0.9151  0.9151  0.7777  0.7777  0.8083  0.8083  0.6476  0.6476  0.4837  0.4837
  0.3315  0.3315  0.2418  0.3655  0.3655  0.4200  0.4200  0.5170  0.2772  0.4570
  0.4570  0.3655  0.3655  0.3281  0.3281  0.3769  0.3769  0.4295

  free energy =  -0.143441087804E+04  energy without entropy=  -0.143439112530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2415(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2793: real time    2.2795
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3516: real time    2.3679

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3357628E-04  (-0.6500202E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.6887415 magnetization 

  free energy =  -0.143441091161E+04  energy without entropy=  -0.143439130005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0380: real time    0.0379
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16896.39269-17216.44135-17203.03707    48.99687  -331.85105  -288.96435
  Hartree  2747.88482  2579.76863  2580.75495     9.45379  -271.17913  -198.32560
  E(xc)   -3990.23905 -3989.28151 -3989.27341     1.44765    -1.40215     1.60081
  Local    1860.21168  2338.27644  2326.71575   -61.48302   595.13045   467.73831
  n-local -2677.82988 -2677.82988 -2677.82988     0.00000     0.00000     0.00000
  augment  1409.13648  1409.13648  1409.13648     0.00000     0.00000     0.00000
  Kinetic 10508.30891 10503.40457 10491.60566     4.52585    10.76724     8.09480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.55121   -28.59810   -37.55899     2.94113     1.46536    -9.85604
  in kB     -10.33657   -20.31489   -26.68034     2.08926     1.04093    -7.00132
  external pressure =      -19.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.48 kB
  Total+kin.     7.615      -1.269      -7.796       2.400       2.547      -5.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.41091161 eV

  energy  without entropy=    -1434.39130005  energy(sigma->0) =    -1434.40437442
 
 d Force =-0.1876094E+00[-0.316E+00,-0.591E-01]  d Energy =-0.1875628E+00-0.466E-04
 d Force =-0.5485680E+01[-0.747E+01,-0.350E+01]  d Ewald  =-0.5486984E+01 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.410912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.012224 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5216: real time    0.5863
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4635.84       4575.38

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4611: real time   15.7004


--------------------------------------- Iteration   2416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0593
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7266: real time    3.7270
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8530: real time    3.8758

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1610085E+00  (-0.6006414E-02)
 number of electron     895.9999971 magnetization 
 augmentation part      199.6890970 magnetization 

  free energy =  -0.143424986950E+04  energy without entropy=  -0.143423155849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0666
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6290: real time    3.6293
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7588: real time    3.7911

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9015777E-02  (-0.9716446E-02)
 number of electron     895.9999971 magnetization 
 augmentation part      199.6845337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1063  2.1063  1.8985  1.8985  1.5726  1.5726  1.0268  1.0268  1.0617  1.0617
  0.8597  0.8168  0.8168  0.6855  0.6855  0.6350  0.6350  0.5032  0.5032  0.3594
  0.3594  0.4424  0.4424  0.2467  0.2467  0.4342  0.4342  0.2853  0.3959  0.3959
  0.3581  0.3581  0.3739  0.3553  0.3503

  free energy =  -0.143425888528E+04  energy without entropy=  -0.143424065717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0588
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4503: real time    3.4505
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5794: real time    3.6042

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4177627E-03  (-0.5861375E-03)
 number of electron     895.9999971 magnetization 
 augmentation part      199.6852972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.0964  2.0964  1.9059  1.9059  1.5652  1.5652  1.2805  0.9738  0.9738  1.0119
  1.0119  0.9982  0.6414  0.6414  0.6712  0.6712  0.5344  0.5344  0.6163  0.3992
  0.3992  0.5547  0.5547  0.4447  0.4447  0.2693  0.2693  0.2685  0.2685  0.3560
  0.3560  0.3772  0.3772  0.3508  0.3814  0.3684

  free energy =  -0.143425930304E+04  energy without entropy=  -0.143424088452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2416(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0626
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2383: real time    2.2385
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3003: real time    2.3286

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4115979E-04  (-0.6446575E-04)
 number of electron     895.9999971 magnetization 
 augmentation part      199.6852972 magnetization 

  free energy =  -0.143425934420E+04  energy without entropy=  -0.143424103774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5649: real time    0.5650
    STRESS:  cpu time    0.2079: real time    0.2079
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16889.26698-17207.73604-17214.53538    60.46398  -327.74179  -295.40936
  Hartree  2752.78156  2589.06297  2570.97621    13.59244  -269.82643  -202.93559
  E(xc)   -3990.29266 -3989.21145 -3989.22337     1.37600    -1.23395     1.56102
  Local    1848.48931  2319.89253  2347.67046   -76.57039   589.88970   478.87384
  n-local -2677.46730 -2677.46730 -2677.46730     0.00000     0.00000     0.00000
  augment  1409.13296  1409.13296  1409.13296     0.00000     0.00000     0.00000
  Kinetic 10507.37632 10503.88532 10491.88455     4.42413    10.37951     8.67730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.87828   -28.07249   -37.19335     3.28616     1.46705    -9.23279
  in kB     -10.56891   -19.94152   -26.42060     2.33435     1.04213    -6.55859
  external pressure =      -18.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.34 kB
  Total+kin.     7.558      -1.151      -7.432       2.644       2.672      -5.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25934420 eV

  energy  without entropy=    -1434.24103774  energy(sigma->0) =    -1434.25324204
 
 d Force =-0.1513583E+00[-0.280E+00,-0.231E-01]  d Energy =-0.1515674E+00 0.209E-03
 d Force =-0.4331815E+01[-0.632E+01,-0.235E+01]  d Ewald  =-0.4333076E+01 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.259344  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.860657 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5205: real time    0.5880
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4635.14       4577.06

    ORTHCH:  cpu time    0.2519: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4376: real time   15.6963


--------------------------------------- Iteration   2417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7034: real time    3.7037
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8285: real time    3.8547

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1215298E+00  (-0.4379767E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6837409 magnetization 

  free energy =  -0.143413777329E+04  energy without entropy=  -0.143412144614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0607
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6713: real time    3.6717
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8268

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7621788E-02  (-0.8370137E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6806929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1489  2.1221  1.8561  1.8561  1.7290  1.7290  1.3451  1.0619  1.0619  1.0658
  1.0658  0.9375  0.7975  0.6761  0.6761  0.6795  0.6795  0.6354  0.6354  0.3804
  0.3804  0.4827  0.4827  0.4472  0.4472  0.2553  0.2553  0.2645  0.3689  0.3689
  0.4562  0.4562  0.3302  0.3791  0.3791  0.3532  0.4021  0.3706

  free energy =  -0.143414539508E+04  energy without entropy=  -0.143412967199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0616
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.4471: real time    3.4475
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6029

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3319229E-03  (-0.4856220E-03)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6806915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1488  2.1140  1.8622  1.8622  1.7356  1.7356  1.3488  1.0714  1.0714  1.0784
  1.0784  0.9189  0.7097  0.7097  0.7902  0.6938  0.6938  0.4731  0.4731  0.6111
  0.6111  0.4578  0.4578  0.2338  0.2338  0.4539  0.4539  0.2675  0.4145  0.4145
  0.4560  0.4560  0.3622  0.3622  0.4037  0.3478  0.3478  0.3553  0.3725

  free energy =  -0.143414572700E+04  energy without entropy=  -0.143413006516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2417(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0596
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2423: real time    2.2425
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3127: real time    2.3299

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2490002E-04  (-0.5068478E-04)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6806915 magnetization 

  free energy =  -0.143414575190E+04  energy without entropy=  -0.143413000051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5677: real time    0.5680
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16884.37344-17198.12658-17225.86229    71.03231  -324.71954  -300.85884
  Hartree  2755.86413  2598.88450  2561.20865    17.06048  -269.27159  -207.15107
  E(xc)   -3990.30683 -3989.11653 -3989.16982     1.30440    -1.07081     1.51963
  Local    1840.68981  2299.99224  2368.49469   -89.88181   586.51240   488.78352
  n-local -2677.02238 -2677.02238 -2677.02238     0.00000     0.00000     0.00000
  augment  1409.13330  1409.13330  1409.13330     0.00000     0.00000     0.00000
  Kinetic 10506.26160 10504.30455 10492.08605     4.09620     9.94066     9.18709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.38528   -27.58236   -36.76329     3.61158     1.39113    -8.51966
  in kB     -10.92906   -19.59336   -26.11510     2.56552     0.98820    -6.05201
  external pressure =      -18.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.23 kB
  Total+kin.     7.365      -1.062      -7.008       2.851       2.724      -4.812


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.14575190 eV

  energy  without entropy=    -1434.13000051  energy(sigma->0) =    -1434.14050144
 
 d Force =-0.1133786E+00[-0.242E+00, 0.152E-01]  d Energy =-0.1135923E+00 0.214E-03
 d Force =-0.3174893E+01[-0.516E+01,-0.119E+01]  d Ewald  =-0.3176099E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.145752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.747064 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.9673
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4635.14       4578.19

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4774: real time   16.0852


--------------------------------------- Iteration   2418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1189
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.7248: real time    3.7252
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8506: real time    3.9357

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8303075E-01  (-0.4316554E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6796379 magnetization 

  free energy =  -0.143406269625E+04  energy without entropy=  -0.143405014596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6759: real time    3.6762
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8049: real time    3.8332

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7641211E-02  (-0.8374228E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6735972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.2406  2.0595  1.8168  1.8168  1.5912  1.5912  1.2556  1.2556  0.9114  0.9114
  0.9035  0.9035  0.7715  0.7715  0.6314  0.6314  0.1503  0.4827  0.4827  0.5034
  0.5034  0.2272  0.5243  0.5243  0.4056  0.4056  0.3184  0.3184  0.4756  0.3320
  0.3726  0.3726  0.3667  0.3842  0.4392  0.4392

  free energy =  -0.143407033746E+04  energy without entropy=  -0.143405774497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4769: real time    3.4772
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6069: real time    3.6354

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2994049E-03  (-0.4948060E-03)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6738235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.2544  1.9983  1.9983  1.7536  1.7536  1.3995  1.2967  1.2967  0.9831  0.9831
  0.9490  0.9490  0.8135  0.7451  0.6772  0.6772  0.4593  0.4593  0.1684  0.5596
  0.5596  0.4539  0.4539  0.4680  0.4680  0.2186  0.5096  0.4024  0.4024  0.2874
  0.2874  0.3563  0.3563  0.3497  0.3774  0.3774  0.3844

  free energy =  -0.143407063686E+04  energy without entropy=  -0.143405815836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2418(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0699
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.1672: real time    2.1674
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2297: real time    2.2642

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2253342E-04  (-0.5226691E-04)
 number of electron     896.0000188 magnetization 
 augmentation part      199.6738235 magnetization 

  free energy =  -0.143407065940E+04  energy without entropy=  -0.143405815090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.2080: real time    0.2080
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16881.74658-17187.55145-17237.02701    80.57348  -322.86774  -305.22951
  Hartree  2757.15059  2609.73402  2551.19499    19.78430  -269.41677  -210.73976
  E(xc)   -3990.29065 -3989.00683 -3989.11155     1.23414    -0.91124     1.47012
  Local    1836.77732  2277.93308  2389.42063  -101.21863   584.98244   497.11884
  n-local -2676.46707 -2676.46707 -2676.46707     0.00000     0.00000     0.00000
  augment  1409.11914  1409.11914  1409.11914     0.00000     0.00000     0.00000
  Kinetic 10505.02504 10504.68797 10492.13220     3.56487     9.45465     9.64353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.06370   -27.18262   -36.37014     3.93816     1.24134    -7.73678
  in kB     -11.41098   -19.30940   -25.83583     2.79751     0.88179    -5.49589
  external pressure =      -18.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.20 kB
  Total+kin.     7.038      -1.035      -6.598       3.034       2.700      -4.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.07065940 eV

  energy  without entropy=    -1434.05815090  energy(sigma->0) =    -1434.06648990
 
 d Force =-0.7464859E-01[-0.203E+00, 0.539E-01]  d Energy =-0.7509250E-01 0.444E-03
 d Force =-0.2035980E+01[-0.403E+01,-0.411E-01]  d Ewald  =-0.2037114E+01 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.070659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.671972 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5349: real time    0.6022
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4633.59       4580.02

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4520: real time   15.7782


--------------------------------------- Iteration   2419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0603
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7389: real time    3.7392
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8642: real time    3.8887

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4498929E-01  (-0.4799514E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.6692935 magnetization 

  free energy =  -0.143402564758E+04  energy without entropy=  -0.143401663164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6584: real time    3.6588
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8154

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8255079E-02  (-0.8892658E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.6632712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.2282  1.9945  1.8500  1.8500  1.7333  1.3418  1.3418  1.3322  0.9474  0.9474
  0.9533  0.9533  0.8615  0.8615  0.9179  0.7326  0.7326  0.1260  0.4731  0.4731
  0.4935  0.4935  0.5511  0.5511  0.4748  0.4748  0.4017  0.4017  0.2734  0.2734
  0.2747  0.4234  0.4234  0.3811  0.3811  0.3571  0.3571  0.3541  0.3541

  free energy =  -0.143403390266E+04  energy without entropy=  -0.143402483736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0603
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4251: real time    3.4254
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5631: real time    3.5800

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3884835E-03  (-0.4743171E-03)
 number of electron     896.0000193 magnetization 
 augmentation part      199.6652356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.0329  2.0329  1.8546  1.4868  1.4868  1.3409  1.3409  1.1228  1.1228  0.9382
  0.9382  0.7818  0.7818  0.8034  0.7453  0.6767  0.6767  0.4664  0.4664  0.5204
  0.5204  0.2218  0.2218  0.2426  0.4524  0.4524  0.4557  0.3670  0.3670  0.4222
  0.3738  0.3738  0.3384  0.3384  0.3297

  free energy =  -0.143403429114E+04  energy without entropy=  -0.143402524067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2419(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0595
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1958: real time    2.1960
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2619: real time    2.2836

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4381195E-04  (-0.5440768E-04)
 number of electron     896.0000193 magnetization 
 augmentation part      199.6652356 magnetization 

  free energy =  -0.143403433495E+04  energy without entropy=  -0.143402530633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16881.38872-17175.93722-17248.05765    88.95940  -322.23729  -308.45511
  Hartree  2757.32583  2621.22096  2541.15866    22.02445  -270.34288  -213.83700
  E(xc)   -3990.24566 -3988.88485 -3989.05013     1.16414    -0.75716     1.41653
  Local    1836.13003  2254.13548  2410.32427  -110.76406   585.45014   503.96529
  n-local -2675.86660 -2675.86660 -2675.86660     0.00000     0.00000     0.00000
  augment  1409.09875  1409.09875  1409.09875     0.00000     0.00000     0.00000
  Kinetic 10503.74577 10504.99081 10492.02235     2.89213     8.94390    10.04138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.83208   -26.87415   -36.00182     4.27606     1.05671    -6.86891
  in kB     -11.95680   -19.09027   -25.57419     3.03753     0.75064    -4.87939
  external pressure =      -18.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.21 kB
  Total+kin.     6.631      -1.067      -6.198       3.200       2.624      -3.996


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.03433495 eV

  energy  without entropy=    -1434.02530633  energy(sigma->0) =    -1434.03132541
 
 d Force =-0.3590230E-01[-0.165E+00, 0.929E-01]  d Energy =-0.3632444E-01 0.422E-03
 d Force =-0.9408089E+00[-0.295E+01, 0.107E+01]  d Ewald  =-0.9418447E+00 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.034335  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.635648 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5323: real time    0.6091
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4638.66       4582.27

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4272: real time   15.6686


--------------------------------------- Iteration   2420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0637
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7401: real time    3.7405
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8673: real time    3.8945

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8524001E-02  (-0.6240696E-02)
 number of electron     896.0000256 magnetization 
 augmentation part      199.6606558 magnetization 

  free energy =  -0.143402576714E+04  energy without entropy=  -0.143401971112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0633
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6846: real time    3.6849
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8216: real time    3.8425

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9599725E-02  (-0.1026325E-01)
 number of electron     896.0000256 magnetization 
 augmentation part      199.6568832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.0450  2.0450  1.9532  1.4934  1.4934  1.2546  1.2546  1.3078  1.3078  0.9576
  0.9576  0.8226  0.8226  0.8235  0.8235  0.7065  0.7065  0.5548  0.5548  0.1964
  0.1964  0.4574  0.4574  0.4822  0.4822  0.5144  0.5144  0.3685  0.3685  0.3268
  0.3268  0.3298  0.3298  0.3979  0.3979  0.3851  0.4105

  free energy =  -0.143403536686E+04  energy without entropy=  -0.143402966290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0596
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.5151: real time    3.5154
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6441: real time    3.6693

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4282354E-03  (-0.5815257E-03)
 number of electron     896.0000256 magnetization 
 augmentation part      199.6569793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.0719  2.0719  1.9689  1.4493  1.4493  1.2629  1.2629  1.3223  1.3223  0.9579
  0.9579  0.8499  0.8499  0.8944  0.8944  0.6285  0.6285  0.6793  0.6793  0.4713
  0.4713  0.2052  0.2052  0.4878  0.4878  0.4804  0.4804  0.4123  0.4123  0.3150
  0.3150  0.3132  0.3378  0.3378  0.4255  0.3910  0.3910  0.3787

  free energy =  -0.143403579510E+04  energy without entropy=  -0.143403011070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2420(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0642
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2526: real time    2.2528
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3264: real time    2.3447

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4405674E-04  (-0.6287187E-04)
 number of electron     896.0000256 magnetization 
 augmentation part      199.6569793 magnetization 

  free energy =  -0.143403583916E+04  energy without entropy=  -0.143403016400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5637: real time    0.5640
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0422: real time    0.0422
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16883.26708-17163.20484-17258.99574    96.06568  -322.84367  -310.48885
  Hartree  2755.61428  2633.30459  2530.87661    23.47081  -272.46518  -216.07756
  E(xc)   -3990.17106 -3988.75001 -3988.98668     1.09794    -0.60677     1.35987
  Local    1839.46391  2228.52701  2431.41834  -118.09479   588.38050   508.87757
  n-local -2675.29967 -2675.29967 -2675.29967     0.00000     0.00000     0.00000
  augment  1409.08753  1409.08753  1409.08753     0.00000     0.00000     0.00000
  Kinetic 10502.54032 10505.24803 10491.80188     2.10792     8.40657    10.37933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.66324   -26.71884   -35.72921     4.64756     0.87144    -5.94965
  in kB     -12.54723   -18.97994   -25.38053     3.30143     0.61904    -4.22638
  external pressure =      -18.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.30 kB
  Total+kin.     6.160      -1.193      -5.860       3.366       2.516      -3.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.03583916 eV

  energy  without entropy=    -1434.03016400  energy(sigma->0) =    -1434.03394744
 
 d Force = 0.1856625E-02[-0.127E+00, 0.131E+00]  d Energy = 0.1504204E-02 0.352E-03
 d Force = 0.8506078E-01[-0.194E+01, 0.211E+01]  d Ewald  = 0.8408778E-01 0.973E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.035839  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.637152 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5334: real time    0.6370
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4639.08       4585.08

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6095: real time   15.8768


--------------------------------------- Iteration   2421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0627
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7263: real time    3.7266
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8528: real time    3.8788

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2542135E-01  (-0.8041057E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6534452 magnetization 

  free energy =  -0.143406121645E+04  energy without entropy=  -0.143405841647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0603
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6555: real time    3.6558
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7940: real time    3.8118

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1107015E-01  (-0.1172379E-01)
 number of electron     896.0000362 magnetization 
 augmentation part      199.6485330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  1.9984  1.9984  1.6624  1.4470  1.2992  1.2992  1.2757  1.0857  1.0857  1.1221
  0.8881  0.8881  0.7887  0.7887  0.6261  0.6261  0.5384  0.5384  0.4811  0.4811
  0.4315  0.4315  0.3307  0.3307  0.2726  0.2726  0.2672  0.4931  0.4931  0.4278
  0.4278  0.3417  0.3907  0.3907  0.3836

  free energy =  -0.143407228660E+04  energy without entropy=  -0.143406976983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0584
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4320: real time    3.4322
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.5852

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4900852E-03  (-0.6645675E-03)
 number of electron     896.0000362 magnetization 
 augmentation part      199.6482433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  1.9994  1.9994  1.6914  1.3371  1.3371  1.3837  1.3837  1.1192  1.1192  1.1039
  0.8677  0.8677  0.7890  0.7890  0.7130  0.7130  0.5808  0.5808  0.4323  0.4323
  0.4737  0.4737  0.4763  0.4763  0.2529  0.4431  0.4431  0.3070  0.3070  0.3411
  0.3411  0.3270  0.4218  0.3854  0.3725  0.3725

  free energy =  -0.143407277668E+04  energy without entropy=  -0.143406999702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2421(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0611
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3757: real time    2.3760
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4390: real time    2.4643

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3096602E-04  (-0.8439780E-04)
 number of electron     896.0000362 magnetization 
 augmentation part      199.6482433 magnetization 

  free energy =  -0.143407280765E+04  energy without entropy=  -0.143407027538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5704: real time    0.5706
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16887.31533-17149.27347-17269.89536   101.77448  -324.66807  -311.30324
  Hartree  2752.72003  2646.38432  2520.52400    24.40739  -275.40943  -217.58739
  E(xc)   -3990.07508 -3988.60496 -3988.91832     1.03088    -0.46400     1.30014
  Local    1846.12868  2200.77171  2452.70463  -123.46190   593.37436   511.93823
  n-local -2674.77985 -2674.77985 -2674.77985     0.00000     0.00000     0.00000
  augment  1409.08236  1409.08236  1409.08236     0.00000     0.00000     0.00000
  Kinetic 10501.50147 10505.42494 10491.45711     1.30066     7.87387    10.66737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.36920   -26.62644   -35.45691     5.05152     0.70674    -4.98489
  in kB     -13.04871   -18.91431   -25.18710     3.58839     0.50204    -3.54106
  external pressure =      -19.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.37 kB
  Total+kin.     5.755      -1.344      -5.520       3.534       2.389      -3.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.07280765 eV

  energy  without entropy=    -1434.07027538  energy(sigma->0) =    -1434.07196356
 
 d Force = 0.3740976E-01[-0.921E-01, 0.167E+00]  d Energy = 0.3696849E-01 0.441E-03
 d Force = 0.1017623E+01[-0.103E+01, 0.307E+01]  d Ewald  = 0.1016707E+01 0.916E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.072808  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.674120 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5290: real time    0.5973
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4633.59       4583.39

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5944: real time   15.8258


--------------------------------------- Iteration   2422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0604
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7680: real time    3.7683
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9195

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5756187E-01  (-0.6749330E-02)
 number of electron     896.0000418 magnetization 
 augmentation part      199.6455594 magnetization 

  free energy =  -0.143413033855E+04  energy without entropy=  -0.143413030148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0604
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6727: real time    3.6730
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8058: real time    3.8273

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1068505E-01  (-0.1136280E-01)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6413939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.0002  2.0002  1.6729  1.4971  1.4971  1.3584  1.3584  1.2178  1.2178  1.1788
  0.9233  0.9233  0.8363  0.8363  0.7353  0.7353  0.6098  0.6098  0.4422  0.4422
  0.5048  0.5048  0.2475  0.3153  0.3153  0.4736  0.4736  0.4807  0.4807  0.4957
  0.3084  0.3797  0.3797  0.3526  0.3987  0.3791  0.3901  0.3901

  free energy =  -0.143414102360E+04  energy without entropy=  -0.143414113581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0674
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4870: real time    3.4873
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6324: real time    3.6500

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4929140E-03  (-0.6501137E-03)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6412637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.0766  1.8598  1.8598  1.5277  1.5277  1.3117  1.3117  1.3223  1.3223  1.0502
  0.9305  0.9305  0.8398  0.8398  0.7285  0.7285  0.6923  0.6923  0.5330  0.5330
  0.4027  0.4027  0.4537  0.4537  0.4951  0.4951  0.3200  0.3200  0.2450  0.4830
  0.4445  0.4116  0.4116  0.3063  0.3494  0.3494  0.3779  0.3779  0.3803

  free energy =  -0.143414151651E+04  energy without entropy=  -0.143414173918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2422(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0631
    SETDIJ:  cpu time    0.0263: real time    0.0268
     EDDAV:  cpu time    2.4192: real time    2.4195
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4920: real time    2.5115

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3001364E-04  (-0.7894053E-04)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6412637 magnetization 

  free energy =  -0.143414154653E+04  energy without entropy=  -0.143414174523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5603: real time    0.5609
    STRESS:  cpu time    0.1995: real time    0.1996
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16893.43442-17134.06596-17280.81657   105.97767  -327.65758  -310.89094
  Hartree  2748.81082  2659.87615  2510.46694    24.41716  -278.92755  -218.54145
  E(xc)   -3989.97404 -3988.46122 -3988.85181     0.96688    -0.33261     1.23939
  Local    1855.85787  2171.43846  2473.87397  -126.33553   600.09355   513.32328
  n-local -2674.34285 -2674.34285 -2674.34285     0.00000     0.00000     0.00000
  augment  1409.07047  1409.07047  1409.07047     0.00000     0.00000     0.00000
  Kinetic 10500.64879 10505.48082 10491.01570     0.50655     7.37087    10.88353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.99483   -26.63559   -35.21562     5.53273     0.54668    -3.98619
  in kB     -13.49313   -18.92081   -25.01570     3.93022     0.38834    -2.83162
  external pressure =      -19.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.46 kB
  Total+kin.     5.381      -1.539      -5.206       3.740       2.228      -2.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.14154653 eV

  energy  without entropy=    -1434.14174523  energy(sigma->0) =    -1434.14161276
 
 d Force = 0.6908876E-01[-0.614E-01, 0.200E+00]  d Energy = 0.6873888E-01 0.350E-03
 d Force = 0.1833298E+01[-0.246E+00, 0.391E+01]  d Ewald  = 0.1832435E+01 0.863E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.141547  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.742859 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5272: real time    0.5942
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4632.47       4581.98

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7613: real time   16.0079


--------------------------------------- Iteration   2423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7481: real time    3.7485
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8756: real time    3.9054

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8400489E-01  (-0.6377161E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6376007 magnetization 

  free energy =  -0.143422552141E+04  energy without entropy=  -0.143422762165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0623
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6533: real time    3.6536
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7817: real time    3.8097

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1061180E-01  (-0.1145255E-01)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6341304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.0092  2.0092  1.6843  1.6123  1.6123  1.2100  1.2100  1.1647  1.1647  1.0032
  1.0032  0.8873  0.8873  0.7202  0.7202  0.6277  0.6277  0.6144  0.4643  0.4643
  0.5356  0.5356  0.4982  0.4982  0.4555  0.4555  0.2937  0.2937  0.3424  0.3424
  0.2990  0.2990  0.4042  0.4042  0.3551  0.3448

  free energy =  -0.143423613321E+04  energy without entropy=  -0.143423854653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5149: real time    3.5151
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6445: real time    3.6761

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4297930E-03  (-0.7234027E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6329378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0619  2.0619  1.6605  1.6605  1.6719  1.1701  1.1701  1.1479  1.1479  1.0772
  1.0772  0.9352  0.9352  0.7245  0.7245  0.6821  0.6821  0.5092  0.5092  0.5995
  0.4841  0.4841  0.4951  0.4951  0.2974  0.2974  0.4379  0.4379  0.3773  0.3773
  0.2825  0.4559  0.4229  0.3326  0.3326  0.3575  0.3575

  free energy =  -0.143423656300E+04  energy without entropy=  -0.143423911618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2423(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0627
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4525: real time    2.4528
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5243: real time    2.5433

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2988764E-04  (-0.9721501E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6329378 magnetization 

  free energy =  -0.143423659289E+04  energy without entropy=  -0.143423908080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5660: real time    0.5664
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16901.48942-17117.51687-17291.82227   108.57788  -331.73039  -309.26195
  Hartree  2743.11147  2674.19617  2500.09578    23.63170  -283.57210  -218.40933
  E(xc)   -3989.87444 -3988.33338 -3988.80643     0.90927    -0.20806     1.17681
  Local    1869.19770  2139.86918  2495.38709  -126.80648   609.11416   512.44613
  n-local -2674.01501 -2674.01501 -2674.01501     0.00000     0.00000     0.00000
  augment  1409.00966  1409.00966  1409.00966     0.00000     0.00000     0.00000
  Kinetic 10500.05940 10505.49656 10490.55151    -0.23319     6.88514    11.03121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.63213   -26.92516   -35.23115     6.07918     0.48874    -3.01713
  in kB     -13.94584   -19.12651   -25.02673     4.31840     0.34718    -2.14324
  external pressure =      -19.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.67 kB
  Total+kin.     4.970      -1.901      -5.084       3.982       2.101      -2.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.23659289 eV

  energy  without entropy=    -1434.23908080  energy(sigma->0) =    -1434.23742219
 
 d Force = 0.9525678E-01[-0.365E-01, 0.227E+00]  d Energy = 0.9504636E-01 0.210E-03
 d Force = 0.2512582E+01[ 0.402E+00, 0.462E+01]  d Ewald  = 0.2511705E+01 0.877E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.236593  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.837905 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5357: real time    0.6095
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4631.48       4581.28

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7869: real time   16.1089


--------------------------------------- Iteration   2424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0671
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.7342: real time    3.7346
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8613: real time    3.8924

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1047950E+00  (-0.5522537E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.6302078 magnetization 

  free energy =  -0.143434135795E+04  energy without entropy=  -0.143434562520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0618
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    3.6679: real time    3.6683
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8249

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9149572E-02  (-0.1005096E-01)
 number of electron     896.0000168 magnetization 
 augmentation part      199.6241777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1659  2.1659  1.6981  1.6408  1.6408  1.3124  1.2141  1.2141  1.0304  1.0304
  1.0359  1.0359  0.9727  0.7588  0.7588  0.7734  0.7734  0.5080  0.5080  0.5557
  0.5557  0.5849  0.5849  0.4514  0.4514  0.2552  0.3288  0.3288  0.2968  0.2968
  0.4620  0.4620  0.3831  0.3831  0.3067  0.3548  0.4530  0.4077  0.4077

  free energy =  -0.143435050752E+04  energy without entropy=  -0.143435472864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0637
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4479: real time    3.4482
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5889: real time    3.6069

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3733135E-03  (-0.6341422E-03)
 number of electron     896.0000169 magnetization 
 augmentation part      199.6240895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.0445  2.0445  1.9584  1.3232  1.2977  1.2977  1.1898  1.1898  1.0966  1.0966
  0.9914  0.8219  0.8219  0.7521  0.7521  0.5688  0.5688  0.4113  0.4113  0.4885
  0.4885  0.5301  0.5301  0.4457  0.4457  0.5224  0.2809  0.2809  0.4861  0.3128
  0.3128  0.3800  0.3800  0.3938  0.3938

  free energy =  -0.143435088084E+04  energy without entropy=  -0.143435506461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2424(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4319: real time    2.4322
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4990: real time    2.5216

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3123044E-04  (-0.9315072E-04)
 number of electron     896.0000169 magnetization 
 augmentation part      199.6240895 magnetization 

  free energy =  -0.143435091207E+04  energy without entropy=  -0.143435511910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2075: real time    0.2076
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0516
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16911.31983-17099.57411-17302.97461   109.49122  -336.77933  -306.44313
  Hartree  2735.94619  2689.33957  2489.34992    22.00091  -288.66808  -217.80100
  E(xc)   -3989.78842 -3988.22674 -3988.78353     0.85982    -0.09417     1.11682
  Local    1885.73619  2106.13637  2517.46142  -124.78904   619.63286   509.97752
  n-local -2673.85080 -2673.85080 -2673.85080     0.00000     0.00000     0.00000
  augment  1408.89620  1408.89620  1408.89620     0.00000     0.00000     0.00000
  Kinetic 10499.71125 10505.42523 10490.10747    -0.92141     6.46756    11.07894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.30071   -27.48576   -35.42542     6.64151     0.55884    -2.07085
  in kB     -14.42078   -19.52473   -25.16473     4.71785     0.39698    -1.47104
  external pressure =      -19.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.00 kB
  Total+kin.     4.509      -2.415      -5.104       4.228       2.025      -1.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.35091207 eV

  energy  without entropy=    -1434.35511910  energy(sigma->0) =    -1434.35231441
 
 d Force = 0.1147288E+00[-0.184E-01, 0.248E+00]  d Energy = 0.1143192E+00 0.410E-03
 d Force = 0.3041177E+01[ 0.897E+00, 0.519E+01]  d Ewald  = 0.3040260E+01 0.917E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.2001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0175

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.350912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.952225 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5272: real time    0.7688
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4632.05       4583.53

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6975: real time   16.2267


--------------------------------------- Iteration   2425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0589
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7444: real time    3.7448
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8718: real time    3.8939

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1171441E+00  (-0.4616607E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.6206680 magnetization 

  free energy =  -0.143446802492E+04  energy without entropy=  -0.143447173704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0621
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6919: real time    3.6922
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8313: real time    3.8499

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8059289E-02  (-0.8983561E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.6163966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2231  1.9546  1.9546  1.3856  1.3856  1.1984  1.1984  1.3057  1.0557  1.0557
  1.0089  1.0089  1.0116  0.6713  0.6713  0.7215  0.7215  0.5601  0.5601  0.4274
  0.4274  0.5865  0.4722  0.4722  0.2791  0.2791  0.3679  0.3679  0.4866  0.4866
  0.2840  0.4970  0.4462  0.3735  0.3735  0.3760  0.4068

  free energy =  -0.143447608420E+04  energy without entropy=  -0.143448052143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0592
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6339: real time    3.6343
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.7887

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3614663E-03  (-0.6080129E-03)
 number of electron     895.9999859 magnetization 
 augmentation part      199.6178348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.3292  1.9536  1.9536  1.3697  1.3697  1.2194  1.2194  1.3277  1.0613  1.0613
  1.0096  1.0096  0.9683  0.7294  0.7294  0.7907  0.6950  0.6950  0.5728  0.5728
  0.4228  0.4228  0.4764  0.4764  0.2846  0.2846  0.4905  0.4905  0.2877  0.3669
  0.3669  0.4955  0.4261  0.4261  0.3739  0.3739  0.3876  0.3876

  free energy =  -0.143447644567E+04  energy without entropy=  -0.143448071877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2425(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0586
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    2.2801: real time    2.2803
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3514: real time    2.3671

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.8335490E-05  (-0.6778314E-04)
 number of electron     895.9999859 magnetization 
 augmentation part      199.6178348 magnetization 

  free energy =  -0.143447645401E+04  energy without entropy=  -0.143448093230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16922.74432-17080.20312-17314.33187   108.65078  -342.67754  -302.47309
  Hartree  2728.00107  2704.84340  2479.03522    19.31465  -294.65977  -216.08016
  E(xc)   -3989.71236 -3988.13718 -3988.76280     0.81778     0.00067     1.05598
  Local    1904.69030  2070.84909  2539.43082  -120.00854   631.97691   505.25384
  n-local -2673.78731 -2673.78731 -2673.78731     0.00000     0.00000     0.00000
  augment  1408.77616  1408.77616  1408.77616     0.00000     0.00000     0.00000
  Kinetic 10499.64266 10505.32730 10489.68613    -1.54827     6.11474    11.00499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.76528   -27.96314   -35.58514     7.22641     0.75501    -1.23843
  in kB     -14.75079   -19.86385   -25.27819     5.13334     0.53633    -0.87973
  external pressure =      -19.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.26 kB
  Total+kin.     4.163      -2.826      -5.119       4.491       2.000      -1.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.47645401 eV

  energy  without entropy=    -1434.48093230  energy(sigma->0) =    -1434.47794677
 
 d Force = 0.1258583E+00[-0.960E-02, 0.261E+00]  d Energy = 0.1255419E+00 0.316E-03
 d Force = 0.3411988E+01[ 0.123E+01, 0.559E+01]  d Ewald  = 0.3410993E+01 0.996E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.476454  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.077767 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5329: real time    0.6256
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4634.30       4582.12

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.7812: real time   16.0214


--------------------------------------- Iteration   2426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0644
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7112: real time    3.7116
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8391: real time    3.8668

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1187628E+00  (-0.4382142E-02)
 number of electron     895.9999617 magnetization 
 augmentation part      199.6187149 magnetization 

  free energy =  -0.143459520850E+04  energy without entropy=  -0.143459826862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7044: real time    3.7050
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8332: real time    3.8607

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8201874E-02  (-0.9070582E-02)
 number of electron     895.9999617 magnetization 
 augmentation part      199.6125854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2099  2.1117  1.9448  1.6572  1.2916  1.2916  1.0663  1.0439  1.0439  1.0167
  1.0167  0.8676  0.8676  0.6980  0.6980  0.5647  0.5647  0.6357  0.6357  0.3031
  0.3031  0.4319  0.4319  0.2662  0.4708  0.4708  0.5042  0.3409  0.3409  0.4375
  0.4061  0.4061  0.3835  0.4002  0.4002

  free energy =  -0.143460341038E+04  energy without entropy=  -0.143460609919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0600
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5256: real time    3.5334
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6539: real time    3.6873

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3872048E-03  (-0.5702714E-03)
 number of electron     895.9999617 magnetization 
 augmentation part      199.6133809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.2027  2.0559  2.0559  1.6095  1.3087  1.3087  1.1225  1.1225  1.0214  0.9530
  0.9530  0.8656  0.8656  0.7178  0.7178  0.5709  0.5709  0.6230  0.6230  0.5443
  0.5443  0.4567  0.4567  0.2776  0.2776  0.2730  0.3873  0.3873  0.5038  0.3930
  0.3930  0.4290  0.4290  0.3989  0.3425  0.3579

  free energy =  -0.143460379758E+04  energy without entropy=  -0.143460654816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2426(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2961: real time    2.2962
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3674: real time    2.3846

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1267413E-04  (-0.6571507E-04)
 number of electron     895.9999617 magnetization 
 augmentation part      199.6133809 magnetization 

  free energy =  -0.143460381026E+04  energy without entropy=  -0.143460647024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16935.56494-17059.39538-17325.94200   106.00663  -349.28722  -297.39901
  Hartree  2719.13510  2721.21359  2468.76858    16.10697  -301.50594  -213.66279
  E(xc)   -3989.64379 -3988.07122 -3988.75813     0.78746     0.08543     0.99976
  Local    1926.11212  2033.45781  2561.70251  -112.99837   646.02900   498.79092
  n-local -2673.85994 -2673.85994 -2673.85994     0.00000     0.00000     0.00000
  augment  1408.67566  1408.67566  1408.67566     0.00000     0.00000     0.00000
  Kinetic 10499.76788 10505.20226 10489.34746    -2.13779     5.79797    10.78826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.00938   -28.40869   -35.69734     7.76491     1.11923    -0.48287
  in kB     -14.92418   -20.18035   -25.35790     5.51587     0.79505    -0.34301
  external pressure =      -20.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.45 kB
  Total+kin.     3.944      -3.167      -5.126       4.725       2.059      -0.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.60381026 eV

  energy  without entropy=    -1434.60647024  energy(sigma->0) =    -1434.60469692
 
 d Force = 0.1275236E+00[-0.998E-02, 0.265E+00]  d Energy = 0.1273563E+00 0.167E-03
 d Force = 0.3624176E+01[ 0.141E+01, 0.583E+01]  d Ewald  = 0.3623066E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.603810  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.205123 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5282: real time    0.6043
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4635.42       4582.12

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6438: real time   15.9005


--------------------------------------- Iteration   2427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0645
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7767: real time    3.7770
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9016: real time    3.9307

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1094533E+00  (-0.5826910E-02)
 number of electron     895.9999553 magnetization 
 augmentation part      199.6158369 magnetization 

  free energy =  -0.143471325084E+04  energy without entropy=  -0.143471154357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6720: real time    3.6724
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8090: real time    3.8361

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9338784E-02  (-0.1007090E-01)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6092093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1857  2.1857  1.9930  1.7979  1.3292  1.3292  1.1926  1.1926  0.8775  0.8775
  0.9910  0.9910  0.9057  0.9057  0.8793  0.6360  0.6360  0.6967  0.5024  0.5024
  0.2712  0.2712  0.5973  0.4858  0.4858  0.5458  0.2665  0.4203  0.4203  0.3671
  0.3671  0.4031  0.4031  0.3411  0.3645  0.4145  0.4145  0.4121

  free energy =  -0.143472258962E+04  energy without entropy=  -0.143472128952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0607
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4727: real time    3.4730
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6113: real time    3.6294

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4371260E-03  (-0.5859208E-03)
 number of electron     895.9999553 magnetization 
 augmentation part      199.6105751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1973  2.1973  2.0150  1.8549  1.3573  1.3573  1.1700  1.1700  1.0208  1.0208
  0.9878  0.9878  0.8452  0.8452  0.8775  0.6611  0.6611  0.6869  0.6869  0.5286
  0.5286  0.2823  0.2823  0.4414  0.4414  0.4849  0.4849  0.2659  0.3696  0.3696
  0.4544  0.4544  0.4653  0.3930  0.3930  0.3554  0.3554  0.3719  0.4058

  free energy =  -0.143472302675E+04  energy without entropy=  -0.143472199047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2427(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0600
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3092: real time    2.3094
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3802: real time    2.3965

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3330152E-04  (-0.7003658E-04)
 number of electron     895.9999553 magnetization 
 augmentation part      199.6105751 magnetization 

  free energy =  -0.143472306005E+04  energy without entropy=  -0.143472193654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5623: real time    0.5627
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16949.57825-17037.16933-17337.83980   101.52946  -356.46552  -291.27144
  Hartree  2709.94553  2738.27153  2458.34251    12.11438  -308.62565  -210.37643
  E(xc)   -3989.60011 -3988.04209 -3988.77658     0.77029     0.15012     0.94572
  Local    1949.16812  1994.18173  2584.49084  -103.47415   660.97906   490.38920
  n-local -2674.07602 -2674.07602 -2674.07602     0.00000     0.00000     0.00000
  augment  1408.55401  1408.55401  1408.55401     0.00000     0.00000     0.00000
  Kinetic 10500.07598 10505.07030 10489.14816    -2.70418     5.55696    10.41182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.14222   -28.84135   -35.78836     8.23579     1.59496     0.09887
  in kB     -15.01855   -20.48769   -25.42256     5.85036     1.13300     0.07023
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.61 kB
  Total+kin.     3.777      -3.447      -5.148       4.922       2.165      -0.707


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.72306005 eV

  energy  without entropy=    -1434.72193654  energy(sigma->0) =    -1434.72268555
 
 d Force = 0.1195489E+00[-0.205E-01, 0.260E+00]  d Energy = 0.1192498E+00 0.299E-03
 d Force = 0.3686930E+01[ 0.145E+01, 0.593E+01]  d Ewald  = 0.3685647E+01 0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.723060  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.324373 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5227: real time    0.5904
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4630.92       4585.08

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6417: real time   15.8708


--------------------------------------- Iteration   2428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0642
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7344: real time    3.7347
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8620: real time    3.8917

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9037825E-01  (-0.6322873E-02)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6122218 magnetization 

  free energy =  -0.143481340500E+04  energy without entropy=  -0.143480685086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0823
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6678: real time    3.6685
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8121: real time    3.8433

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1046278E-01  (-0.1115213E-01)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6105821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2666  2.1507  1.7433  1.7433  1.5743  1.1818  1.1818  1.1012  0.9298  0.9298
  0.9772  0.9772  0.6872  0.6872  0.7436  0.6278  0.6278  0.5249  0.5249  0.6120
  0.4613  0.4613  0.3004  0.3004  0.2815  0.2815  0.3843  0.3843  0.5004  0.4482
  0.4482  0.3963  0.3963  0.3794  0.4194  0.4044

  free energy =  -0.143482386778E+04  energy without entropy=  -0.143481689940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0605
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4595: real time    3.4597
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5973: real time    3.6150

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4227801E-03  (-0.6647691E-03)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6090983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.2407  2.2407  1.7223  1.7223  1.5308  1.1921  1.1921  1.1469  0.9302  0.9302
  0.9646  0.9646  0.7417  0.7417  0.7355  0.6513  0.6513  0.5370  0.5370  0.4612
  0.4612  0.5966  0.2406  0.2406  0.3078  0.3078  0.4372  0.4372  0.4914  0.4504
  0.4504  0.3657  0.3657  0.4114  0.4114  0.3532  0.3656

  free energy =  -0.143482429056E+04  energy without entropy=  -0.143481763307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2428(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0643
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.4122: real time    2.4126
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4844: real time    2.5057

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4011904E-04  (-0.7500241E-04)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6090983 magnetization 

  free energy =  -0.143482433068E+04  energy without entropy=  -0.143481759130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16964.58102-17013.57496-17350.04526    95.21253  -364.06981  -284.14087
  Hartree  2699.28597  2755.82319  2448.45424     7.30383  -316.19396  -206.21768
  E(xc)   -3989.57468 -3988.04500 -3988.80461     0.76696     0.19748     0.89216
  Local    1974.83182  1953.27146  2607.09959   -91.41787   676.89040   480.10018
  n-local -2674.43056 -2674.43056 -2674.43056     0.00000     0.00000     0.00000
  augment  1408.44107  1408.44107  1408.44107     0.00000     0.00000     0.00000
  Kinetic 10500.59951 10505.01657 10489.12445    -3.25273     5.37441     9.88044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.05937   -29.12970   -35.79256     8.61272     2.19852     0.51422
  in kB     -14.95970   -20.69252   -25.42554     6.11812     1.56174     0.36528
  external pressure =      -20.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.66 kB
  Total+kin.     3.738      -3.572      -5.142       5.066       2.335      -0.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.82433068 eV

  energy  without entropy=    -1434.81759130  energy(sigma->0) =    -1434.82208422
 
 d Force = 0.1014897E+00[-0.411E-01, 0.244E+00]  d Energy = 0.1012706E+00 0.219E-03
 d Force = 0.3615134E+01[ 0.135E+01, 0.588E+01]  d Ewald  = 0.3613684E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.824331  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.425643 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5267: real time    0.5970
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4631.62       4585.92

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7014: real time   15.9477


--------------------------------------- Iteration   2429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1176
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.7491: real time    3.7495
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8753: real time    3.9564

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6354982E-01  (-0.6048633E-02)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6155178 magnetization 

  free energy =  -0.143488784038E+04  energy without entropy=  -0.143487390728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0620
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6951: real time    3.6954
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8255: real time    3.8528

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1051524E-01  (-0.1128100E-01)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6145536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.2787  2.1148  1.7265  1.7265  1.4041  1.4041  1.1933  1.1933  0.9549  0.9549
  0.9857  0.8744  0.8744  0.8751  0.8087  0.6612  0.6612  0.6120  0.6120  0.4784
  0.4784  0.6233  0.4714  0.4714  0.2888  0.2888  0.2446  0.2446  0.4154  0.4154
  0.3726  0.3726  0.4052  0.4052  0.4488  0.4185  0.4185  0.3512  0.3719

  free energy =  -0.143489835562E+04  energy without entropy=  -0.143488474651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0651
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4228: real time    3.4231
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0608
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5518: real time    3.5846

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4766234E-03  (-0.6110479E-03)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6130455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1907  2.0814  1.7359  1.7359  1.7009  1.0934  1.0934  1.0876  1.0876  0.9814
  0.9115  0.6938  0.6938  0.6994  0.6994  0.5665  0.5665  0.5969  0.5969  0.4925
  0.4925  0.4548  0.4548  0.3571  0.3571  0.2511  0.4595  0.4595  0.4105  0.4105
  0.3417  0.3417  0.3107  0.3107  0.3488

  free energy =  -0.143489883224E+04  energy without entropy=  -0.143488516296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2429(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0630
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2878: real time    2.2881
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3593: real time    2.3787

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5327788E-04  (-0.7697962E-04)
 number of electron     895.9999504 magnetization 
 augmentation part      199.6130455 magnetization 

  free energy =  -0.143489888552E+04  energy without entropy=  -0.143488516617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.37894-16988.69872-17362.55543    87.07172  -371.96205  -276.05456
  Hartree  2688.58106  2774.11412  2438.70415     1.30516  -323.94815  -201.35837
  E(xc)   -3989.56283 -3988.07936 -3988.84654     0.78191     0.22908     0.83554
  Local    2001.61661  1910.66561  2629.99986   -76.42851   693.34836   468.13473
  n-local -2674.95825 -2674.95825 -2674.95825     0.00000     0.00000     0.00000
  augment  1408.35320  1408.35320  1408.35320     0.00000     0.00000     0.00000
  Kinetic 10501.26550 10505.02194 10489.31420    -3.78313     5.23469     9.22038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.71514   -29.21293   -35.62029     8.94714     2.90193     0.77773
  in kB     -14.71517   -20.75164   -25.30316     6.35568     2.06141     0.55247
  external pressure =      -20.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.56 kB
  Total+kin.     3.860      -3.499      -5.047       5.199       2.552      -0.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.89888552 eV

  energy  without entropy=    -1434.88516617  energy(sigma->0) =    -1434.89431240
 
 d Force = 0.7460399E-01[-0.698E-01, 0.219E+00]  d Energy = 0.7455484E-01 0.492E-04
 d Force = 0.3433261E+01[ 0.115E+01, 0.572E+01]  d Ewald  = 0.3431601E+01 0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1905


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.898886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.500198 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5303: real time    0.6939
    FEWALD:  cpu time    0.0087: real time    0.0096

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4630.08       4586.62

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5606: real time   16.0360


--------------------------------------- Iteration   2430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0902
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7191: real time    3.7198
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8453: real time    3.8998

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3128729E-01  (-0.5050775E-02)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6230237 magnetization 

  free energy =  -0.143493011953E+04  energy without entropy=  -0.143490965534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0664
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6699: real time    3.6702
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8066: real time    3.8306

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9028923E-02  (-0.9801766E-02)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6156204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2201  2.0467  1.7227  1.7227  1.7000  1.1756  1.1756  1.1203  1.1203  1.0080
  1.0080  0.8320  0.8320  0.7695  0.7106  0.7106  0.5877  0.5877  0.5291  0.5291
  0.4608  0.4608  0.2363  0.2934  0.2934  0.4673  0.4673  0.5016  0.5016  0.3328
  0.3328  0.4596  0.3503  0.3737  0.3737  0.4175  0.4105

  free energy =  -0.143493914845E+04  energy without entropy=  -0.143491862085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0594
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4724: real time    3.4728
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6099: real time    3.6275

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4443170E-03  (-0.5678811E-03)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6164081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.1999  2.0667  1.7945  1.7044  1.7044  1.1344  1.1344  1.1614  1.1614  1.0221
  1.0221  0.8887  0.8887  0.7401  0.7401  0.7307  0.5827  0.5827  0.5504  0.5504
  0.4591  0.4591  0.5551  0.5551  0.4732  0.4732  0.2361  0.2915  0.2915  0.3439
  0.3439  0.4297  0.4297  0.3384  0.3638  0.3638  0.4236  0.4136

  free energy =  -0.143493959277E+04  energy without entropy=  -0.143491911757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2430(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0602
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2521: real time    2.2523
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3159: real time    2.3409

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2769419E-04  (-0.7092244E-04)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6164081 magnetization 

  free energy =  -0.143493962046E+04  energy without entropy=  -0.143491901909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16996.78947-16962.66609-17375.34488    77.14552  -380.01294  -267.05658
  Hartree  2677.34603  2792.68565  2428.55859    -5.04457  -332.26796  -195.82367
  E(xc)   -3989.58845 -3988.17134 -3988.92874     0.81352     0.24241     0.77730
  Local    2029.57528  1866.70807  2653.43105   -59.46799   710.56027   454.56540
  n-local -2675.61541 -2675.61541 -2675.61541     0.00000     0.00000     0.00000
  augment  1408.21992  1408.21992  1408.21992     0.00000     0.00000     0.00000
  Kinetic 10502.04003 10505.12559 10489.72362    -4.25627     5.14346     8.43283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.44353   -29.34509   -35.58732     9.19022     3.66523     0.89529
  in kB     -14.52223   -20.84552   -25.27975     6.52834     2.60363     0.63598
  external pressure =      -20.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.53 kB
  Total+kin.     3.909      -3.409      -5.086       5.289       2.794      -0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.93962046 eV

  energy  without entropy=    -1434.91901909  energy(sigma->0) =    -1434.93275334
 
 d Force = 0.4081439E-01[-0.105E+00, 0.186E+00]  d Energy = 0.4073494E-01 0.794E-04
 d Force = 0.3169509E+01[ 0.869E+00, 0.547E+01]  d Ewald  = 0.3167614E+01 0.190E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.939620  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.540933 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5349: real time    0.6135
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4632.05       4585.92

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5248: real time   15.8083


--------------------------------------- Iteration   2431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0755
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7067: real time    3.7071
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8321: real time    3.8729

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6378359E-02  (-0.3886321E-02)
 number of electron     895.9999588 magnetization 
 augmentation part      199.6232717 magnetization 

  free energy =  -0.143493321441E+04  energy without entropy=  -0.143490695967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0616
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6803: real time    3.6806
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8193: real time    3.8378

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8089275E-02  (-0.8744247E-02)
 number of electron     895.9999588 magnetization 
 augmentation part      199.6165390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.3029  1.7969  1.7969  1.7034  1.4855  1.4855  1.3137  1.2002  1.2002  0.8818
  0.8818  0.7438  0.7438  0.6224  0.6224  0.7062  0.2102  0.4666  0.4666  0.5279
  0.5279  0.5951  0.5951  0.3300  0.3300  0.3259  0.3259  0.3924  0.3924  0.4511
  0.4511  0.4411  0.4411  0.4093  0.3651

  free energy =  -0.143494130369E+04  energy without entropy=  -0.143491524576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0617
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.4700: real time    3.4702
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6084: real time    3.6271

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3230518E-03  (-0.5559484E-03)
 number of electron     895.9999588 magnetization 
 augmentation part      199.6186317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.3256  1.8240  1.8240  1.6517  1.6517  1.4983  1.4983  1.1480  1.1480  0.8806
  0.8806  0.7644  0.7644  0.6300  0.6300  0.7155  0.6713  0.5399  0.5399  0.2103
  0.4567  0.4567  0.4677  0.4677  0.5021  0.4562  0.4562  0.3137  0.3137  0.3373
  0.3373  0.4592  0.3911  0.3911  0.4100  0.3624

  free energy =  -0.143494162674E+04  energy without entropy=  -0.143491546505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2431(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3622: real time    2.3625
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4346: real time    2.4527

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.4151269E-05  (-0.7625958E-04)
 number of electron     895.9999588 magnetization 
 augmentation part      199.6186317 magnetization 

  free energy =  -0.143494162259E+04  energy without entropy=  -0.143491551245E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17013.64959-16935.64947-17388.35851    65.50119  -388.10574  -257.18720
  Hartree  2665.32645  2811.39413  2419.00911   -12.40489  -340.43938  -189.63584
  E(xc)   -3989.65794 -3988.32361 -3989.04712     0.86204     0.24356     0.71249
  Local    2058.86066  1821.78535  2676.40643   -39.90291   727.66534   439.41630
  n-local -2676.38676 -2676.38676 -2676.38676     0.00000     0.00000     0.00000
  augment  1408.03645  1408.03645  1408.03645     0.00000     0.00000     0.00000
  Kinetic 10502.92596 10505.34561 10490.36633    -4.66312     5.06063     7.59597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.17624   -29.42977   -35.60555     9.39231     4.42441     0.90172
  in kB     -14.33236   -20.90568   -25.29269     6.67191     3.14292     0.64054
  external pressure =      -20.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.50 kB
  Total+kin.     3.936      -3.237      -5.195       5.374       3.023      -0.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.94162259 eV

  energy  without entropy=    -1434.91551245  energy(sigma->0) =    -1434.93291921
 
 d Force = 0.2222984E-02[-0.144E+00, 0.148E+00]  d Energy = 0.2002122E-02 0.221E-03
 d Force = 0.2859003E+01[ 0.552E+00, 0.517E+01]  d Ewald  = 0.2856906E+01 0.210E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.941623  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.542935 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5322: real time    0.6292
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4628.95       4584.52

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6378: real time   15.9117


--------------------------------------- Iteration   2432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7013: real time    3.7016
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8266: real time    3.8541

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4791872E-01  (-0.4189944E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6255912 magnetization 

  free energy =  -0.143489370802E+04  energy without entropy=  -0.143486435243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0542: real time    1.3181
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6597: real time    3.6600
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    5.0744

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8193853E-02  (-0.8953201E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6246490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.2455  1.9079  1.7359  1.7042  1.7042  1.5679  1.5679  1.3764  0.9668  0.9668
  0.9118  0.9118  0.7692  0.7692  0.7725  0.7725  0.5872  0.5872  0.2083  0.4944
  0.4944  0.4388  0.4388  0.5571  0.5571  0.4771  0.4771  0.2745  0.3142  0.3142
  0.3448  0.3448  0.4737  0.3688  0.4485  0.4024  0.4024  0.4177

  free energy =  -0.143490190187E+04  energy without entropy=  -0.143487235131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3961: real time    3.3964
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5241: real time    3.5551

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3367425E-03  (-0.5507933E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6253306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2496  1.8961  1.8001  1.7265  1.7265  1.6083  1.6083  1.2677  1.0001  1.0001
  0.9500  0.9500  0.7781  0.7781  0.6939  0.6939  0.7010  0.6324  0.6324  0.5476
  0.5476  0.2123  0.4780  0.4780  0.4287  0.4287  0.5238  0.2706  0.3152  0.3152
  0.3770  0.3770  0.3604  0.3774  0.3774  0.4525  0.4259  0.4259  0.4146

  free energy =  -0.143490223862E+04  energy without entropy=  -0.143487284340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2432(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0656
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2445: real time    2.2447
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3163: real time    2.3386

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3037027E-04  (-0.6437305E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.6253306 magnetization 

  free energy =  -0.143490226899E+04  energy without entropy=  -0.143487278213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5517: real time    0.5521
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.81725-16907.86440-17401.50943    52.23266  -396.13620  -246.48655
  Hartree  2653.50834  2830.02555  2409.69569   -20.35333  -348.76387  -182.70978
  E(xc)   -3989.75414 -3988.52825 -3989.18976     0.92539     0.23058     0.63668
  Local    2088.49130  1776.41618  2699.30985   -18.30198   744.84663   422.62510
  n-local -2677.28675 -2677.28675 -2677.28675     0.00000     0.00000     0.00000
  augment  1407.85594  1407.85594  1407.85594     0.00000     0.00000     0.00000
  Kinetic 10503.86645 10505.70199 10491.21747    -4.94145     4.99574     6.73876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.76758   -29.31121   -35.53847     9.56130     5.17288     0.80420
  in kB     -14.04206   -20.82146   -25.24504     6.79195     3.67460     0.57127
  external pressure =      -20.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.37 kB
  Total+kin.     4.046      -2.874      -5.274       5.461       3.238      -0.951


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90226899 eV

  energy  without entropy=    -1434.87278213  energy(sigma->0) =    -1434.89244003
 
 d Force =-0.3908143E-01[-0.186E+00, 0.107E+00]  d Energy =-0.3935360E-01 0.272E-03
 d Force = 0.2536204E+01[ 0.228E+00, 0.484E+01]  d Ewald  = 0.2533891E+01 0.231E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.902269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.503582 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5250: real time    0.6151
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4631.77       4590.28

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4062: real time   16.9169


--------------------------------------- Iteration   2433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0669
    SETDIJ:  cpu time    0.0247: real time    0.0250
     EDDAV:  cpu time    3.6682: real time    3.6685
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    3.8247

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8882875E-01  (-0.3965830E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6365216 magnetization 

  free energy =  -0.143481340986E+04  energy without entropy=  -0.143478245514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6607: real time    3.6611
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8179

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7275064E-02  (-0.7963573E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6332749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.2192  1.9680  1.9680  1.8279  1.7312  1.7312  1.1206  1.1206  0.9391  0.8580
  0.8580  0.7936  0.7936  0.7113  0.7113  0.6495  0.6495  0.6126  0.2413  0.2413
  0.4427  0.4427  0.4986  0.4986  0.2535  0.5140  0.4841  0.4841  0.4406  0.4406
  0.3551  0.3551  0.3548  0.3548  0.3719  0.3695

  free energy =  -0.143482068493E+04  energy without entropy=  -0.143478992315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0617
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4446: real time    3.4450
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5831: real time    3.6018

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2692194E-03  (-0.5319556E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6335267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1425  1.9958  1.9958  1.9174  1.7280  1.7280  1.1255  1.1255  0.9348  0.9348
  0.8339  0.8339  0.7245  0.7245  0.8114  0.6843  0.6843  0.5685  0.5685  0.4330
  0.4330  0.4969  0.4969  0.2407  0.2407  0.2551  0.5200  0.4348  0.4348  0.4614
  0.4614  0.3381  0.3381  0.3699  0.3699  0.3721  0.3674

  free energy =  -0.143482095415E+04  energy without entropy=  -0.143479039979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2433(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0591
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2441: real time    2.2444
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3064: real time    2.3316

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1383798E-04  (-0.6736428E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6335267 magnetization 

  free energy =  -0.143482096798E+04  energy without entropy=  -0.143479043528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5578: real time    0.5582
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17048.17023-16879.57624-17414.67699    37.46192  -404.01364  -234.99577
  Hartree  2641.47997  2848.84138  2400.66761   -28.99153  -356.90888  -175.24826
  E(xc)   -3989.87562 -3988.77779 -3989.36106     1.00209     0.20886     0.55178
  Local    2118.66032  1730.53552  2721.91249     5.27957   761.62998   404.48794
  n-local -2678.29815 -2678.29815 -2678.29815     0.00000     0.00000     0.00000
  augment  1407.68175  1407.68175  1407.68175     0.00000     0.00000     0.00000
  Kinetic 10504.86647 10506.22480 10492.31493    -5.06105     4.93303     5.89599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.28697   -29.00020   -35.39090     9.69100     5.84934     0.69167
  in kB     -13.70066   -20.60053   -25.14021     6.88408     4.15513     0.49134
  external pressure =      -19.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.16 kB
  Total+kin.     4.192      -2.335      -5.322       5.547       3.404      -1.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.82096798 eV

  energy  without entropy=    -1434.79043528  energy(sigma->0) =    -1434.81079042
 
 d Force =-0.8092889E-01[-0.227E+00, 0.649E-01]  d Energy =-0.8130100E-01 0.372E-03
 d Force = 0.2235217E+01[-0.663E-01, 0.454E+01]  d Ewald  = 0.2232746E+01 0.247E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.820968  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.422281 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5307: real time    0.6927
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4630.50       4591.55

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4072: real time   15.7712


--------------------------------------- Iteration   2434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0776
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.7177: real time    3.7180
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0026: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8437: real time    3.8899

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1307119E+00  (-0.4074515E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6439044 magnetization 

  free energy =  -0.143469024225E+04  energy without entropy=  -0.143466047131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0717
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6765: real time    3.6768
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8124: real time    3.8395

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8019121E-02  (-0.8715544E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6417630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.1492  2.1492  1.9221  1.9221  1.7337  1.7337  1.1166  1.1166  0.9620  0.9620
  0.9272  0.9272  0.7398  0.7398  0.8104  0.5953  0.5953  0.6357  0.6357  0.5987
  0.5091  0.5091  0.4838  0.4838  0.2404  0.2404  0.5075  0.5075  0.4348  0.4348
  0.2731  0.3648  0.3648  0.3384  0.3384  0.4273  0.3684  0.3684  0.3715

  free energy =  -0.143469826137E+04  energy without entropy=  -0.143466826250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4527: real time    3.4530
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5902: real time    3.6081

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3125376E-03  (-0.5164263E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6415969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.2607  2.0733  2.0733  1.7919  1.4259  1.3205  1.1210  1.1210  0.9992  0.9992
  0.8952  0.8952  0.7394  0.7394  0.6418  0.6418  0.4974  0.4974  0.2562  0.2562
  0.4021  0.4021  0.5558  0.4151  0.4151  0.5120  0.5120  0.3112  0.3112  0.4401
  0.4401  0.3546  0.4025  0.4025  0.3951

  free energy =  -0.143469857391E+04  energy without entropy=  -0.143466852198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2434(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2083: real time    2.2085
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2706: real time    2.3033

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3343607E-04  (-0.6012744E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.6415969 magnetization 

  free energy =  -0.143469860734E+04  energy without entropy=  -0.143466857605E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0645: real time    0.0645
    FORLOC:  cpu time    0.0395: real time    0.0395
    FORNL :  cpu time    0.5688: real time    0.5690
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.60912-16851.09564-17427.70236    21.33942  -411.65803  -222.76272
  Hartree  2629.50803  2867.17328  2392.24344   -38.25685  -364.67813  -167.09357
  E(xc)   -3990.01610 -3989.06814 -3989.55679     1.08939     0.17971     0.45795
  Local    2148.97410  1685.14106  2743.72437    30.62944   777.69049   384.87733
  n-local -2679.36803 -2679.36803 -2679.36803     0.00000     0.00000     0.00000
  augment  1407.53092  1407.53092  1407.53092     0.00000     0.00000     0.00000
  Kinetic 10505.87548 10506.88311 10493.59453    -4.98403     4.87654     5.06714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.73620   -28.43492   -35.16540     9.81737     6.41058     0.54614
  in kB     -13.30941   -20.19898   -24.98003     6.97385     4.55381     0.38795
  external pressure =      -19.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.85 kB
  Total+kin.     4.375      -1.581      -5.336       5.657       3.495      -1.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.69860734 eV

  energy  without entropy=    -1434.66857605  energy(sigma->0) =    -1434.68859691
 
 d Force =-0.1217455E+00[-0.267E+00, 0.237E-01]  d Energy =-0.1223606E+00 0.615E-03
 d Force = 0.1986263E+01[-0.303E+00, 0.428E+01]  d Ewald  = 0.1983693E+01 0.257E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.698607  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.299920 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5279: real time    0.6304
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4628.53       4589.44

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4746: real time   15.7914


--------------------------------------- Iteration   2435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0635
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6998: real time    3.7002
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8282: real time    3.8548

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1690527E+00  (-0.4148831E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6555944 magnetization 

  free energy =  -0.143452952117E+04  energy without entropy=  -0.143450034441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0597
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6784: real time    3.6787
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8320

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8406375E-02  (-0.9024679E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6552076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1673  2.0920  2.0920  1.8062  1.5529  1.2391  1.2391  1.2260  1.0360  1.0360
  0.8667  0.8667  0.7842  0.7842  0.6354  0.6354  0.4633  0.4633  0.6130  0.6130
  0.5132  0.5132  0.2588  0.2588  0.5318  0.5318  0.4071  0.4071  0.4336  0.4336
  0.3203  0.3203  0.3326  0.3494  0.4095  0.4095  0.3846

  free energy =  -0.143453792755E+04  energy without entropy=  -0.143450914355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0667
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4206: real time    3.4209
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5615: real time    3.5822

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3579249E-03  (-0.5169595E-03)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6551935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1710  2.0926  2.0926  1.7773  1.5599  1.3610  1.3610  1.1756  1.0535  1.0535
  0.9048  0.8422  0.8422  0.6946  0.6946  0.6421  0.6421  0.6535  0.4983  0.4983
  0.4286  0.4286  0.5725  0.5725  0.2522  0.2522  0.4069  0.4069  0.4679  0.4679
  0.4370  0.4370  0.2830  0.3938  0.3397  0.3397  0.3493  0.3662

  free energy =  -0.143453828547E+04  energy without entropy=  -0.143450949894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2435(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0611
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2089: real time    2.2092
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2716: real time    2.2986

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2717640E-04  (-0.6042770E-04)
 number of electron     895.9999831 magnetization 
 augmentation part      199.6551935 magnetization 

  free energy =  -0.143453831265E+04  energy without entropy=  -0.143450965348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.2045: real time    0.2046
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.05384-16822.77911-17440.39138     4.04456  -418.99875  -209.84389
  Hartree  2617.34559  2885.30176  2384.19898   -48.16946  -372.02744  -158.72476
  E(xc)   -3990.16552 -3989.38884 -3989.75955     1.18411     0.14781     0.35554
  Local    2179.66176  1640.28105  2764.86640    57.58134   792.91664   364.35555
  n-local -2680.51931 -2680.51931 -2680.51931     0.00000     0.00000     0.00000
  augment  1407.43509  1407.43509  1407.43509     0.00000     0.00000     0.00000
  Kinetic 10506.90942 10507.75851 10495.01489    -4.71942     4.82227     4.26096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.01829   -27.54233   -34.78635     9.92113     6.86052     0.40339
  in kB     -12.79944   -19.56492   -24.71077     7.04756     4.87343     0.28655
  external pressure =      -19.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.39 kB
  Total+kin.     4.665      -0.567      -5.254       5.776       3.522      -1.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.53831265 eV

  energy  without entropy=    -1434.50965348  energy(sigma->0) =    -1434.52875959
 
 d Force =-0.1597685E+00[-0.304E+00,-0.156E-01]  d Energy =-0.1602947E+00 0.526E-03
 d Force = 0.1819791E+01[-0.452E+00, 0.409E+01]  d Ewald  = 0.1817185E+01 0.261E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.538313  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.139625 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5352: real time    0.6169
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4629.38       4589.02

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4345: real time   15.6831


--------------------------------------- Iteration   2436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0620
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7767: real time    3.7771
       DOS:  cpu time    0.0021: real time    0.0054
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9023: real time    3.9310

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2025710E+00  (-0.4789666E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6723751 magnetization 

  free energy =  -0.143433571450E+04  energy without entropy=  -0.143430831733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0709
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6761: real time    3.6765
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8425

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9103092E-02  (-0.9781589E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6676357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1539  1.9680  1.8751  1.6149  1.6149  1.3712  1.3712  1.1097  1.1097  0.9484
  0.9484  0.7626  0.7626  0.6291  0.6291  0.5467  0.5467  0.6089  0.6089  0.4371
  0.4371  0.5151  0.5151  0.2647  0.2647  0.4219  0.4219  0.3273  0.3273  0.3201
  0.4452  0.4452  0.4178  0.3664  0.3787

  free energy =  -0.143434481759E+04  energy without entropy=  -0.143431704704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0616
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4698: real time    3.4701
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6077: real time    3.6280

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4336610E-03  (-0.5660993E-03)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6680141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.1677  1.9797  1.7770  1.7666  1.7666  1.3524  1.3524  1.1152  1.1152  0.9539
  0.9539  0.7758  0.7758  0.6322  0.6322  0.6515  0.6515  0.5072  0.5072  0.5743
  0.5743  0.4402  0.4402  0.2632  0.2632  0.4656  0.4656  0.3039  0.3498  0.3498
  0.4523  0.4275  0.4275  0.3658  0.3658  0.4181

  free energy =  -0.143434525125E+04  energy without entropy=  -0.143431776107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2436(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0880
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3296: real time    2.3299
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3912: real time    2.4453

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2795600E-04  (-0.7445434E-04)
 number of electron     895.9999684 magnetization 
 augmentation part      199.6680141 magnetization 

  free energy =  -0.143434527920E+04  energy without entropy=  -0.143431764972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.1985: real time    0.1986
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.43903-16795.01883-17452.51858   -14.21852  -425.97323  -196.31378
  Hartree  2605.07467  2902.68708  2376.96309   -58.41312  -379.03197  -149.98080
  E(xc)   -3990.33394 -3989.74099 -3989.98878     1.28386     0.11583     0.25574
  Local    2210.43645  1596.82732  2784.56504    85.57943   807.30162   342.88652
  n-local -2681.65367 -2681.65367 -2681.65367     0.00000     0.00000     0.00000
  augment  1407.34821  1407.34821  1407.34821     0.00000     0.00000     0.00000
  Kinetic 10507.87030 10508.74019 10496.51109    -4.26483     4.78879     3.44448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.32848   -26.44217   -34.40508     9.96682     7.20104     0.29215
  in kB     -12.30943   -18.78341   -24.43993     7.08001     5.11532     0.20753
  external pressure =      -18.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.12 kB
  Total+kin.     4.926       0.613      -5.178       5.879       3.493      -1.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.34527920 eV

  energy  without entropy=    -1434.31764972  energy(sigma->0) =    -1434.33606937
 
 d Force =-0.1927824E+00[-0.335E+00,-0.504E-01]  d Energy =-0.1930334E+00 0.251E-03
 d Force = 0.1755075E+01[-0.496E+00, 0.401E+01]  d Ewald  = 0.1752490E+01 0.259E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.345279  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.946592 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5333: real time    0.6135
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4628.67       4590.56

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6629: real time   15.9536


--------------------------------------- Iteration   2437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0865
    SETDIJ:  cpu time    0.0258: real time    0.0271
     EDDAV:  cpu time    3.6924: real time    3.6928
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8196: real time    3.8708

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2293101E+00  (-0.4680853E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6836014 magnetization 

  free energy =  -0.143411594111E+04  energy without entropy=  -0.143408928164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6705: real time    3.6709
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8088: real time    3.8268

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8946458E-02  (-0.9648855E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6812601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.2220  1.9831  1.7877  1.7877  1.7868  1.3643  1.3643  1.1903  1.1903  1.0567
  1.0567  0.8223  0.8223  0.7007  0.7007  0.6868  0.6868  0.5550  0.5550  0.5888
  0.4354  0.4354  0.4817  0.4817  0.2682  0.2682  0.5124  0.5124  0.4895  0.3038
  0.3727  0.3727  0.3624  0.3624  0.4191  0.3765  0.3765  0.3875

  free energy =  -0.143412488757E+04  energy without entropy=  -0.143409816762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4459: real time    3.4462
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5807: real time    3.6032

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3925589E-03  (-0.5633938E-03)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6814102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.2264  1.9198  1.8740  1.7920  1.7920  1.4686  1.4686  1.1844  1.1844  1.0526
  1.0526  0.8231  0.8231  0.7184  0.7184  0.6670  0.6670  0.5612  0.5612  0.5596
  0.5596  0.4262  0.4262  0.2569  0.2569  0.5552  0.5228  0.5228  0.5032  0.4314
  0.4314  0.3290  0.3290  0.4231  0.3873  0.3873  0.3232  0.3504  0.3884

  free energy =  -0.143412528013E+04  energy without entropy=  -0.143409866454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2437(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2778: real time    2.2780
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.3672

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3268696E-04  (-0.6641787E-04)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6814102 magnetization 

  free energy =  -0.143412531282E+04  energy without entropy=  -0.143409874317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5691: real time    0.5692
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.70872-16768.23749-17463.83414   -33.22259  -432.52447  -182.26434
  Hartree  2592.80429  2918.67546  2370.29465   -69.05637  -385.41540  -140.93869
  E(xc)   -3990.51830 -3990.12554 -3990.24122     1.39105     0.08703     0.15454
  Local    2241.00947  1555.64150  2802.73424   114.52697   820.46602   320.68293
  n-local -2682.74236 -2682.74236 -2682.74236     0.00000     0.00000     0.00000
  augment  1407.24978  1407.24978  1407.24978     0.00000     0.00000     0.00000
  Kinetic 10508.79542 10509.87953 10498.02163    -3.65951     4.77477     2.63107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.74189   -25.29060   -34.14889     9.97955     7.38795     0.26550
  in kB     -11.89274   -17.96539   -24.25794     7.08906     5.24809     0.18860
  external pressure =      -18.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.59 kB
  Total+kin.     5.105       1.841      -5.190       5.980       3.381      -1.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.12531282 eV

  energy  without entropy=    -1434.09874317  energy(sigma->0) =    -1434.11645627
 
 d Force =-0.2195657E+00[-0.360E+00,-0.790E-01]  d Energy =-0.2199664E+00 0.401E-03
 d Force = 0.1806602E+01[-0.422E+00, 0.403E+01]  d Ewald  = 0.1804138E+01 0.246E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.125313  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.726625 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5198: real time    0.5868
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4626.98       4586.34

    ORTHCH:  cpu time    0.2524: real time    0.2525
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4997: real time   15.7401


--------------------------------------- Iteration   2438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0641
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6735: real time    3.6738
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8024: real time    3.8294

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2487025E+00  (-0.4231674E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6956085 magnetization 

  free energy =  -0.143387657760E+04  energy without entropy=  -0.143385114192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6575: real time    3.6579
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0607
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7874: real time    3.8133

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8316655E-02  (-0.9061646E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6929901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.2290  1.9766  1.9766  1.7014  1.6038  1.6038  1.3376  1.0637  1.0637  0.9105
  0.9105  0.7524  0.7524  0.5697  0.5697  0.6999  0.6999  0.6310  0.6310  0.2581
  0.2581  0.4064  0.4064  0.5423  0.5423  0.5017  0.5017  0.2785  0.4605  0.3817
  0.3817  0.3590  0.3590  0.3990  0.3990  0.3990

  free energy =  -0.143388489425E+04  energy without entropy=  -0.143385945561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0628
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4240: real time    3.4244
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5643: real time    3.5834

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3397392E-03  (-0.5603831E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6933444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2012  1.9601  1.9601  1.9083  1.6592  1.4129  1.4129  1.0654  1.0654  0.9465
  0.9465  0.7318  0.7318  0.7533  0.6922  0.6922  0.5007  0.5007  0.5926  0.5926
  0.6035  0.2590  0.2590  0.4003  0.4003  0.5057  0.5057  0.5126  0.2956  0.4289
  0.4289  0.3821  0.3821  0.3643  0.3643  0.3672  0.4063

  free energy =  -0.143388523399E+04  energy without entropy=  -0.143385973594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2438(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2796: real time    2.2798
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3517: real time    2.3685

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2782489E-04  (-0.6748347E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6933444 magnetization 

  free energy =  -0.143388526182E+04  energy without entropy=  -0.143385984124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5632: real time    0.5633
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.81095-16742.87528-17474.07078   -52.72179  -438.60131  -167.80783
  Hartree  2580.92752  2933.71437  2364.54482   -79.84351  -391.16356  -131.73028
  E(xc)   -3990.71985 -3990.53875 -3990.51706     1.49990     0.06533     0.05670
  Local    2270.95823  1516.83675  2818.90064   143.91025   832.37832   297.94242
  n-local -2683.73777 -2683.73777 -2683.73777     0.00000     0.00000     0.00000
  augment  1407.14282  1407.14282  1407.14282     0.00000     0.00000     0.00000
  Kinetic 10509.61048 10511.10169 10499.46217    -2.91542     4.77717     1.82253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.26100   -23.98764   -33.90665     9.92943     7.45595     0.28355
  in kB     -11.55114   -17.03982   -24.08586     7.05345     5.29640     0.20142
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.06 kB
  Total+kin.     5.204       3.177      -5.201       6.056       3.218      -1.932


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88526182 eV

  energy  without entropy=    -1433.85984124  energy(sigma->0) =    -1433.87678829
 
 d Force =-0.2395158E+00[-0.378E+00,-0.101E+00]  d Energy =-0.2400510E+00 0.535E-03
 d Force = 0.1978699E+01[-0.227E+00, 0.418E+01]  d Ewald  = 0.1976440E+01 0.226E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.885262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.486574 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5198: real time    0.5840
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4627.97       4587.05

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4480: real time   15.6673


--------------------------------------- Iteration   2439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7569: real time    3.7573
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8825: real time    3.9103

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2616337E+00  (-0.4855797E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7063483 magnetization 

  free energy =  -0.143362360027E+04  energy without entropy=  -0.143359971828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0608
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6779: real time    3.6782
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8165: real time    3.8345

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8957701E-02  (-0.9608193E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7038149 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.2008  1.9492  1.9492  1.8687  1.7074  1.4529  1.4529  1.0938  1.0938  0.9920
  0.9920  0.8251  0.8251  0.7760  0.7760  0.6392  0.6392  0.5801  0.5801  0.4052
  0.4052  0.6160  0.5174  0.5174  0.5823  0.5386  0.2560  0.2560  0.2440  0.4250
  0.4250  0.4345  0.4345  0.3803  0.3803  0.3296  0.3913  0.3625  0.3625

  free energy =  -0.143363255797E+04  energy without entropy=  -0.143360895980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0662
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3772: real time    3.3775
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5159: real time    3.5391

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3816157E-03  (-0.5526986E-03)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7055823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.1912  2.0272  1.9657  1.9657  1.3518  1.3518  1.2846  1.0028  1.0028  0.9536
  0.6199  0.6199  0.8440  0.8440  0.7690  0.7690  0.6067  0.6067  0.2057  0.5178
  0.5178  0.3990  0.3990  0.2514  0.3399  0.3399  0.3268  0.3268  0.4633  0.4633
  0.4510  0.4510  0.3982  0.3982  0.3989

  free energy =  -0.143363293958E+04  energy without entropy=  -0.143360924760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2439(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3118: real time    2.3121
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3809: real time    2.4004

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3515052E-04  (-0.6981800E-04)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7055823 magnetization 

  free energy =  -0.143363297473E+04  energy without entropy=  -0.143360928115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.68671-16719.37797-17482.95673   -72.45805  -444.15733  -153.07862
  Hartree  2569.04396  2947.61584  2359.48576   -90.80320  -396.38706  -122.51160
  E(xc)   -3990.92394 -3990.95501 -3990.80546     1.61228     0.05161    -0.03781
  Local    2300.56350  1480.93108  2832.96147   173.52620   843.09078   274.96298
  n-local -2684.60387 -2684.60387 -2684.60387     0.00000     0.00000     0.00000
  augment  1407.06370  1407.06370  1407.06370     0.00000     0.00000     0.00000
  Kinetic 10510.35331 10512.38758 10500.86609    -2.08521     4.80176     1.03739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.82154   -22.57014   -33.62052     9.79203     7.39977     0.37234
  in kB     -11.23896   -16.03288   -23.88261     6.95585     5.25648     0.26450
  external pressure =      -17.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.56 kB
  Total+kin.     5.268       4.587      -5.163       6.087       3.005      -1.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.63297473 eV

  energy  without entropy=    -1433.60928115  energy(sigma->0) =    -1433.62507687
 
 d Force =-0.2517683E+00[-0.388E+00,-0.115E+00]  d Energy =-0.2522871E+00 0.519E-03
 d Force = 0.2266479E+01[ 0.821E-01, 0.445E+01]  d Ewald  = 0.2264468E+01 0.201E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.632975  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.234287 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5307: real time    0.5944
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4629.23       4581.42

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5377: real time   15.7607


--------------------------------------- Iteration   2440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0649
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6857: real time    3.6861
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8402

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2661416E+00  (-0.5397426E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7189269 magnetization 

  free energy =  -0.143336679795E+04  energy without entropy=  -0.143334553269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0606
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6663: real time    3.6666
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7951: real time    3.8220

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9069115E-02  (-0.9710807E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7175613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1703  2.0177  1.9586  1.9586  1.4116  1.4116  1.2931  1.0508  1.0508  1.0329
  0.7046  0.7046  0.8904  0.8904  0.7877  0.7877  0.5603  0.5603  0.5423  0.5423
  0.2088  0.3915  0.3915  0.2450  0.4970  0.4970  0.4931  0.4536  0.4536  0.3999
  0.3999  0.3381  0.3381  0.3304  0.3304  0.3919  0.4041

  free energy =  -0.143337586706E+04  energy without entropy=  -0.143335455458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0597
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4336: real time    3.4339
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5716: real time    3.5889

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4363374E-03  (-0.5184110E-03)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7176698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1054  1.9862  1.9862  2.0290  1.4366  1.4366  1.3019  1.0903  1.0903  1.0411
  0.7609  0.7609  0.8796  0.8796  0.8119  0.8119  0.5901  0.5901  0.5449  0.5449
  0.2133  0.3965  0.3965  0.4459  0.4459  0.5132  0.5132  0.2643  0.3412  0.3412
  0.3296  0.3296  0.4814  0.4119  0.4119  0.4262  0.4262  0.3939

  free energy =  -0.143337630340E+04  energy without entropy=  -0.143335507264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2440(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2570: real time    2.2573
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3280: real time    2.3460

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3913164E-04  (-0.6159365E-04)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7176698 magnetization 

  free energy =  -0.143337634253E+04  energy without entropy=  -0.143335503716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.26905-16698.18339-17490.22487   -92.16768  -449.15113  -138.23115
  Hartree  2557.38798  2959.75655  2355.41308  -101.80654  -400.61833  -113.29752
  E(xc)   -3991.12388 -3991.36277 -3991.09141     1.72668     0.04448    -0.13441
  Local    2329.51608  1449.04665  2844.43648   203.01009   852.06895   251.87144
  n-local -2685.31239 -2685.31239 -2685.31239     0.00000     0.00000     0.00000
  augment  1407.04221  1407.04221  1407.04221     0.00000     0.00000     0.00000
  Kinetic 10511.01646 10513.67026 10502.16131    -1.17998     4.83596     0.31221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.37407   -20.97435   -33.20706     9.58257     7.17992     0.52056
  in kB     -10.92110   -14.89930   -23.58891     6.80706     5.10031     0.36979
  external pressure =      -16.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.14 kB
  Total+kin.     5.335       6.105      -5.009       6.082       2.718      -1.955


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.37634253 eV

  energy  without entropy=    -1433.35503716  energy(sigma->0) =    -1433.36924074
 
 d Force =-0.2560548E+00[-0.390E+00,-0.122E+00]  d Energy =-0.2566322E+00 0.577E-03
 d Force = 0.2657401E+01[ 0.491E+00, 0.482E+01]  d Ewald  = 0.2655706E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.376343  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.977655 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5227: real time    0.5860
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4625.02       4583.25

    ORTHCH:  cpu time    0.2532: real time    0.2533
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4328: real time   15.6559


--------------------------------------- Iteration   2441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7226: real time    3.7229
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8488: real time    3.8744

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2627160E+00  (-0.4865297E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7312966 magnetization 

  free energy =  -0.143311358738E+04  energy without entropy=  -0.143309443648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0608
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6542: real time    3.6544
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8104

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8809653E-02  (-0.9455112E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7308093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.2459  2.0586  2.0586  1.9957  1.4068  1.4068  1.1028  1.1028  0.9307  0.9307
  0.9986  0.9986  0.8022  0.6028  0.6028  0.6757  0.4821  0.4821  0.5506  0.5506
  0.2731  0.3912  0.3912  0.4638  0.4638  0.4847  0.4847  0.3216  0.3216  0.3404
  0.3777  0.3777  0.4222  0.4222  0.4292

  free energy =  -0.143312239704E+04  energy without entropy=  -0.143310337692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3967: real time    3.3970
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5338: real time    3.5524

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3951538E-03  (-0.5531323E-03)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7307100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.2461  2.0488  2.0488  2.0442  1.3771  1.3771  1.2172  1.2172  0.9749  0.9749
  0.9712  0.9712  0.8826  0.7143  0.7143  0.5032  0.5032  0.5445  0.5445  0.6133
  0.5055  0.5055  0.2720  0.3883  0.3883  0.4591  0.4591  0.3267  0.3267  0.3402
  0.3595  0.3595  0.4216  0.4216  0.4629  0.4296

  free energy =  -0.143312279219E+04  energy without entropy=  -0.143310383277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2441(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0626
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.3887: real time    2.3890
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4587: real time    2.4788

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2581028E-04  (-0.7405671E-04)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7307100 magnetization 

  free energy =  -0.143312281800E+04  energy without entropy=  -0.143310386429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5639: real time    0.5643
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.47754-16679.70804-17495.62401  -111.58887  -453.54782  -123.43764
  Hartree  2545.96580  2969.63705  2352.50293  -112.54946  -404.24991  -104.27488
  E(xc)   -3991.30561 -3991.74447 -3991.36158     1.84551     0.04881    -0.23250
  Local    2357.69840  1422.06509  2852.87824   231.81771   859.71742   229.00090
  n-local -2685.89792 -2685.89792 -2685.89792     0.00000     0.00000     0.00000
  augment  1407.09705  1407.09705  1407.09705     0.00000     0.00000     0.00000
  Kinetic 10511.64211 10514.93027 10503.34756    -0.22847     4.84348    -0.32408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.90920   -19.25244   -32.68922     9.29641     6.81197     0.73180
  in kB     -10.59087   -13.67613   -23.22105     6.60378     4.83894     0.51984
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.78 kB
  Total+kin.     5.414       7.687      -4.748       6.034       2.370      -1.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12281800 eV

  energy  without entropy=    -1433.10386429  energy(sigma->0) =    -1433.11650010
 
 d Force =-0.2528478E+00[-0.385E+00,-0.120E+00]  d Energy =-0.2535245E+00 0.677E-03
 d Force = 0.3134023E+01[ 0.981E+00, 0.529E+01]  d Ewald  = 0.3132652E+01 0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.122818  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.724131 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5223: real time    0.5852
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4624.45       4584.23

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5612: real time   15.7873


--------------------------------------- Iteration   2442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0617
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6705: real time    3.6709
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8004: real time    3.8258

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2518557E+00  (-0.4447480E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7458353 magnetization 

  free energy =  -0.143287093650E+04  energy without entropy=  -0.143285268593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0620
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6166: real time    3.6171
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7482: real time    3.7764

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8567081E-02  (-0.9367865E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7417289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.2364  2.0849  2.0849  2.0097  1.5236  1.5236  1.3196  0.9882  0.9882  1.0392
  1.0392  0.9349  0.9349  0.8046  0.8046  0.6485  0.6485  0.5450  0.5450  0.6171
  0.4691  0.4691  0.2606  0.3406  0.3406  0.4750  0.4750  0.4882  0.3403  0.3403
  0.3421  0.4416  0.4416  0.4371  0.4137  0.4137  0.3905  0.3905

  free energy =  -0.143287950358E+04  energy without entropy=  -0.143286114497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0627
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4202: real time    3.4207
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0074: real time    0.0622
    --------------------------------------------
      LOOP:  cpu time    3.5511: real time    3.6347

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3639986E-03  (-0.5586158E-03)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7422586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.1852  2.1197  2.1197  1.9761  1.4524  1.4524  1.2907  1.1178  1.1178  1.1294
  1.1294  0.9405  0.9405  0.7814  0.7814  0.6280  0.6280  0.5169  0.5169  0.6164
  0.6164  0.4460  0.4460  0.5064  0.5064  0.3305  0.3305  0.2729  0.4895  0.4538
  0.4538  0.3412  0.3412  0.3426  0.3896  0.3896  0.3971  0.3971  0.4349

  free energy =  -0.143287986758E+04  energy without entropy=  -0.143286156485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2442(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.8694
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2738: real time    2.2741
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3399: real time    3.1707

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3565646E-04  (-0.6449618E-04)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7422586 magnetization 

  free energy =  -0.143287990323E+04  energy without entropy=  -0.143286159034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.21464-16664.33573-17498.93139  -130.46631  -457.32100  -108.88226
  Hartree  2534.86585  2977.67628  2351.08974  -123.20586  -407.15023   -95.55095
  E(xc)   -3991.49485 -3992.12046 -3991.64828     1.96650     0.07025    -0.33311
  Local    2384.85946  1399.87189  2857.71336   259.90387   865.93916   206.59447
  n-local -2686.28697 -2686.28697 -2686.28697     0.00000     0.00000     0.00000
  augment  1407.15031  1407.15031  1407.15031     0.00000     0.00000     0.00000
  Kinetic 10512.17184 10516.01568 10504.39761     0.73252     4.80238    -0.84267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.58048   -17.66049   -32.14709     8.93071     6.34056     0.98549
  in kB     -10.35736   -12.54527   -22.83595     6.34400     4.50407     0.70005
  external pressure =      -15.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.37 kB
  Total+kin.     5.398       9.141      -4.431       5.940       1.994      -1.815


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.87990323 eV

  energy  without entropy=    -1432.86159034  energy(sigma->0) =    -1432.87379894
 
 d Force =-0.2424813E+00[-0.373E+00,-0.112E+00]  d Energy =-0.2429148E+00 0.433E-03
 d Force = 0.3673076E+01[ 0.153E+01, 0.582E+01]  d Ewald  = 0.3672072E+01 0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.879903  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.481216 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5212: real time    0.5781
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4623.19       4584.52

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3654: real time   16.4558


--------------------------------------- Iteration   2443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0610
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6808: real time    3.6813
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8085: real time    3.8337

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2338678E+00  (-0.4165872E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7535749 magnetization 

  free energy =  -0.143264599977E+04  energy without entropy=  -0.143262578051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0599
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6199: real time    3.6204
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7581: real time    3.7763

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7544853E-02  (-0.8257174E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7486443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.2707  2.1056  2.1056  1.8650  1.6644  1.3772  1.3772  1.1363  1.1363  0.9386
  0.9386  0.8609  0.8609  0.7159  0.7159  0.7357  0.5375  0.5375  0.5302  0.5302
  0.3115  0.3115  0.3027  0.3027  0.5176  0.4517  0.4517  0.4678  0.4678  0.4283
  0.4283  0.3726  0.3726  0.4450  0.3771  0.3796

  free energy =  -0.143265354462E+04  energy without entropy=  -0.143263335397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0652
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4240: real time    3.4245
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5538: real time    3.5853

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3250390E-03  (-0.4925369E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7499187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.3694  2.1334  1.9720  1.9720  1.6215  1.3897  1.3897  1.3134  0.9798  0.9798
  1.0523  1.0523  0.7221  0.7221  0.7593  0.6561  0.6561  0.5094  0.5094  0.5247
  0.5247  0.4827  0.4827  0.4582  0.4582  0.4027  0.4027  0.2954  0.2954  0.3177
  0.3177  0.3972  0.3972  0.3495  0.4158  0.4158  0.3946

  free energy =  -0.143265386966E+04  energy without entropy=  -0.143263374232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2443(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0645
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    2.2866: real time    2.2870
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3549: real time    2.3808

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.9861862E-05  (-0.6084623E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7499187 magnetization 

  free energy =  -0.143265387952E+04  energy without entropy=  -0.143263365450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5574: real time    0.5574
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.36298-16652.39670-17499.96078  -148.55884  -460.45568   -94.75641
  Hartree  2524.07619  2983.56876  2350.70285  -133.39810  -409.16650   -87.07223
  E(xc)   -3991.69822 -3992.47834 -3991.94436     2.08571     0.10726    -0.43491
  Local    2410.75411  1383.02284  2859.15638   286.64671   870.57420   184.76724
  n-local -2686.44245 -2686.44245 -2686.44245     0.00000     0.00000     0.00000
  augment  1407.18674  1407.18674  1407.18674     0.00000     0.00000     0.00000
  Kinetic 10512.70878 10516.91630 10505.32744     1.69469     4.69290    -1.24310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.40930   -16.25433   -31.60566     8.47016     5.75219     1.26059
  in kB     -10.23576   -11.54640   -22.45134     6.01685     4.08612     0.89547
  external pressure =      -14.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.87 kB
  Total+kin.     5.275      10.421      -4.072       5.784       1.580      -1.710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.65387952 eV

  energy  without entropy=    -1432.63365450  energy(sigma->0) =    -1432.64713785
 
 d Force =-0.2255556E+00[-0.355E+00,-0.962E-01]  d Energy =-0.2260237E+00 0.468E-03
 d Force = 0.4239180E+01[ 0.210E+01, 0.638E+01]  d Ewald  = 0.4238522E+01 0.658E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.653880  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.255192 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5186: real time    0.5745
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4627.12       4583.67

    ORTHCH:  cpu time    0.2515: real time    0.2516
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3939: real time   15.6181


--------------------------------------- Iteration   2444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0611
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6319: real time    3.6323
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7609: real time    3.7852

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2113411E+00  (-0.4268392E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7568015 magnetization 

  free energy =  -0.143244252858E+04  energy without entropy=  -0.143241753653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6187: real time    3.6192
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7798

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7364503E-02  (-0.8038645E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7581043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.3649  2.1802  1.9472  1.8510  1.8510  1.3846  1.3846  1.3743  1.0331  1.0331
  1.0923  1.0923  0.7747  0.7747  0.8397  0.6871  0.6871  0.5415  0.5415  0.5517
  0.5517  0.5430  0.4098  0.4098  0.4644  0.4644  0.5054  0.5054  0.2650  0.3003
  0.3003  0.3949  0.3949  0.4610  0.4250  0.3714  0.3714  0.3341  0.3457

  free energy =  -0.143244989308E+04  energy without entropy=  -0.143242502166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0713
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3820: real time    3.3825
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5197: real time    3.5491

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3088260E-03  (-0.4798517E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7581794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.2256  2.2256  1.9800  1.6544  1.6544  1.4792  1.2161  1.2161  1.1605  0.8980
  0.8980  0.9192  0.7151  0.7151  0.7982  0.5660  0.5660  0.4654  0.4654  0.6042
  0.5339  0.4998  0.4998  0.3667  0.3667  0.2648  0.2950  0.2950  0.3252  0.3807
  0.3807  0.3852  0.3852  0.4281  0.4158

  free energy =  -0.143245020191E+04  energy without entropy=  -0.143242539300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2444(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2051: real time    2.2054
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2669: real time    2.2933

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2746272E-04  (-0.5552799E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7581794 magnetization 

  free energy =  -0.143245022937E+04  energy without entropy=  -0.143242533614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5571: real time    0.5575
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.79134-16644.15868-17498.56990  -165.64420  -462.94786   -81.25168
  Hartree  2513.61278  2987.14927  2351.75790  -143.08266  -410.42120   -79.05687
  E(xc)   -3991.89135 -3992.79321 -3992.21850     2.20807     0.15758    -0.53818
  Local    2435.41697  1372.10520  2856.79307   311.85354   873.73861   163.89718
  n-local -2686.44095 -2686.44095 -2686.44095     0.00000     0.00000     0.00000
  augment  1407.29515  1407.29515  1407.29515     0.00000     0.00000     0.00000
  Kinetic 10513.26584 10517.61740 10506.09486     2.63113     4.51086    -1.51840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.16440   -14.85730   -30.91986     7.96588     5.03799     1.53204
  in kB     -10.06179   -10.55401   -21.96417     5.65863     3.57878     1.08830
  external pressure =      -14.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      4.43 kB
  Total+kin.     5.214      11.644      -3.566       5.602       1.118      -1.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.45022937 eV

  energy  without entropy=    -1432.42533614  energy(sigma->0) =    -1432.44193163
 
 d Force =-0.2031617E+00[-0.332E+00,-0.748E-01]  d Energy =-0.2036502E+00 0.488E-03
 d Force = 0.4799796E+01[ 0.265E+01, 0.695E+01]  d Ewald  = 0.4799452E+01 0.344E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.450229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.051542 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5238: real time    0.5960
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4627.41       4583.67

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2446: real time   15.4880


--------------------------------------- Iteration   2445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0665
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6699: real time    3.6703
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7962: real time    3.8251

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1850362E+00  (-0.4958746E-02)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7694765 magnetization 

  free energy =  -0.143226516570E+04  energy without entropy=  -0.143223345561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6285: real time    3.6288
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7665: real time    3.7837

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7706140E-02  (-0.8373551E-02)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7644636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.2718  2.1503  2.1000  1.7010  1.7010  1.2703  1.2703  1.3804  1.2931  0.9591
  0.9591  0.7863  0.7863  0.8397  0.8397  0.7085  0.7085  0.5213  0.5213  0.6449
  0.4599  0.4599  0.5604  0.4319  0.4319  0.4671  0.4671  0.2853  0.2853  0.3015
  0.3015  0.3709  0.3709  0.4060  0.3602  0.3602  0.3644

  free energy =  -0.143227287184E+04  energy without entropy=  -0.143224118689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0593
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4515: real time    3.4519
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5790: real time    3.6049

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3705345E-03  (-0.4910115E-03)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7650582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.2810  2.1673  2.0736  1.7482  1.7482  1.4082  1.2850  1.2850  1.2657  0.8036
  0.8036  0.9454  0.9454  0.8465  0.8465  0.8345  0.8345  0.6213  0.5502  0.5502
  0.4518  0.4518  0.5509  0.4585  0.4585  0.4879  0.4879  0.2781  0.2781  0.3047
  0.3047  0.3626  0.3626  0.4312  0.4312  0.4001  0.3594  0.3594

  free energy =  -0.143227324237E+04  energy without entropy=  -0.143224145686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2445(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0609
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2483: real time    2.2485
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3132: real time    2.3376

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3420149E-04  (-0.6198985E-04)
 number of electron     896.0000184 magnetization 
 augmentation part      199.7650582 magnetization 

  free energy =  -0.143227327658E+04  energy without entropy=  -0.143224147044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.35518-16639.82157-17494.66591  -181.52127  -464.80660   -68.55392
  Hartree  2503.90593  2988.30776  2354.02506  -152.18952  -411.08662   -71.56805
  E(xc)   -3992.08384 -3993.07842 -3992.48667     2.33243     0.22029    -0.64104
  Local    2458.21322  1367.34811  2850.68308   335.26714   875.67652   144.23089
  n-local -2686.25782 -2686.25782 -2686.25782     0.00000     0.00000     0.00000
  augment  1407.41428  1407.41428  1407.41428     0.00000     0.00000     0.00000
  Kinetic 10513.79742 10518.10288 10506.71554     3.53111     4.25928    -1.70639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.99747   -13.61625   -30.20392     7.41990     4.26285     1.76151
  in kB      -9.94322    -9.67242   -21.45560     5.27079     3.02815     1.25130
  external pressure =      -13.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.94 kB
  Total+kin.     5.108      12.704      -2.993       5.392       0.652      -1.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.27327658 eV

  energy  without entropy=    -1432.24147044  energy(sigma->0) =    -1432.26267453
 
 d Force =-0.1767469E+00[-0.305E+00,-0.486E-01]  d Energy =-0.1769528E+00 0.206E-03
 d Force = 0.5322665E+01[ 0.317E+01, 0.748E+01]  d Ewald  = 0.5322606E+01 0.586E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.273277  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.874589 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5349: real time    0.5999
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4631.06       4583.81

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3924: real time   15.6266


--------------------------------------- Iteration   2446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0595
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7686: real time    3.7689
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8950: real time    3.9175

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1558865E+00  (-0.5989315E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7716778 magnetization 

  free energy =  -0.143211735589E+04  energy without entropy=  -0.143207805761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0622
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6255: real time    3.6257
       DOS:  cpu time    0.0021: real time    1.0919
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    4.8726

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8260902E-02  (-0.8883011E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7680851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.3730  2.0460  2.0460  1.8718  1.5004  1.5004  1.1028  1.1028  0.8841  0.8841
  0.9965  0.8942  0.8942  0.6911  0.6911  0.7372  0.7372  0.4614  0.4614  0.5916
  0.4952  0.4952  0.2529  0.2912  0.2912  0.5071  0.5071  0.3743  0.3743  0.4142
  0.4142  0.3209  0.3587  0.3587  0.4055

  free energy =  -0.143212561679E+04  energy without entropy=  -0.143208603446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0731
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.3895: real time    3.3899
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5144: real time    3.5563

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3439611E-03  (-0.5388548E-03)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7699381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.3702  2.0474  2.0474  1.8722  1.4614  1.4614  1.1165  1.1165  1.1040  0.9038
  0.9038  0.8943  0.8943  0.6645  0.6645  0.7644  0.6866  0.6866  0.4637  0.4637
  0.5361  0.5361  0.4948  0.4948  0.2467  0.2922  0.2922  0.4568  0.4231  0.4231
  0.3733  0.3733  0.3247  0.4011  0.3545  0.3545

  free energy =  -0.143212596075E+04  energy without entropy=  -0.143208652589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2446(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0702
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2002: real time    2.2005
       DOS:  cpu time    0.0018: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2625: real time    2.2998

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3522861E-04  (-0.6366409E-04)
 number of electron     896.0000269 magnetization 
 augmentation part      199.7699381 magnetization 

  free energy =  -0.143212599598E+04  energy without entropy=  -0.143208649611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5682: real time    0.5684
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.90219-16639.50570-17488.20902  -196.01518  -466.05084   -56.83552
  Hartree  2494.79206  2986.75643  2358.00434  -160.60078  -411.14103   -64.55113
  E(xc)   -3992.28164 -3993.33575 -3992.74079     2.45583     0.29693    -0.73885
  Local    2479.16746  1369.13833  2840.34629   356.64216   876.40083   125.89573
  n-local -2685.88000 -2685.88000 -2685.88000     0.00000     0.00000     0.00000
  augment  1407.53816  1407.53816  1407.53816     0.00000     0.00000     0.00000
  Kinetic 10514.32147 10518.36346 10507.11962     4.36827     3.92112    -1.84467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.87615   -12.55653   -29.45288     6.85030     3.42701     1.92554
  in kB      -9.85704    -8.91964   -20.92210     4.86617     2.43440     1.36783
  external pressure =      -13.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.40 kB
  Total+kin.     4.986      13.577      -2.352       5.164       0.176      -1.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.12599598 eV

  energy  without entropy=    -1432.08649611  energy(sigma->0) =    -1432.11282936
 
 d Force =-0.1469819E+00[-0.274E+00,-0.196E-01]  d Energy =-0.1472806E+00 0.299E-03
 d Force = 0.5774078E+01[ 0.360E+01, 0.794E+01]  d Ewald  = 0.5774253E+01-0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.125996  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.727309 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5228: real time    0.6318
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4630.92       4581.98

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3699: real time   16.7835


--------------------------------------- Iteration   2447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0606
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7238: real time    3.7242
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8536: real time    3.8766

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1229727E+00  (-0.5355910E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.7751904 magnetization 

  free energy =  -0.143200298809E+04  energy without entropy=  -0.143195701737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5981: real time    3.5986
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7310: real time    3.7583

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7739228E-02  (-0.8359571E-02)
 number of electron     896.0000302 magnetization 
 augmentation part      199.7699434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.3701  2.0497  2.0497  1.9238  1.5704  1.5704  1.1426  1.1426  0.9606  0.9606
  1.0417  1.0417  0.6627  0.6627  0.8770  0.7316  0.7316  0.7192  0.5731  0.5731
  0.4577  0.4577  0.2157  0.4840  0.4840  0.3025  0.3025  0.3917  0.3917  0.4916
  0.4487  0.4487  0.4025  0.4025  0.3498  0.3498  0.3546  0.3750

  free energy =  -0.143201072732E+04  energy without entropy=  -0.143196497596E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0621
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4686: real time    3.4691
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6096: real time    3.6289

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3221881E-03  (-0.4908711E-03)
 number of electron     896.0000302 magnetization 
 augmentation part      199.7715603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.3401  2.1359  2.0155  1.8996  1.6227  1.6227  1.1406  1.1406  1.0045  1.0045
  1.0424  1.0424  0.6812  0.6812  0.9065  0.6969  0.6969  0.7167  0.5958  0.5958
  0.4996  0.4996  0.2137  0.3820  0.3820  0.4651  0.4651  0.3174  0.3174  0.2965
  0.3766  0.3766  0.5037  0.5037  0.4588  0.3953  0.3953  0.3554  0.3674

  free energy =  -0.143201104950E+04  energy without entropy=  -0.143196542254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2447(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0616
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1711: real time    2.1714
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2426: real time    2.2611

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1173776E-04  (-0.5397394E-04)
 number of electron     896.0000302 magnetization 
 augmentation part      199.7715603 magnetization 

  free energy =  -0.143201106124E+04  energy without entropy=  -0.143196541761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5556: real time    0.5560
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.28227-16643.24650-17479.20800  -208.98172  -466.71100   -46.24831
  Hartree  2486.13670  2983.00455  2363.51748  -168.36050  -410.46918   -58.31373
  E(xc)   -3992.48045 -3993.56135 -3992.97889     2.57757     0.38117    -0.82489
  Local    2498.26285  1376.98327  2825.87490   375.93757   875.82027   109.38682
  n-local -2685.32523 -2685.32523 -2685.32523     0.00000     0.00000     0.00000
  augment  1407.66428  1407.66428  1407.66428     0.00000     0.00000     0.00000
  Kinetic 10514.81894 10518.42351 10507.35269     5.12908     3.54669    -1.97822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.83665   -11.68895   -28.73425     6.30201     2.56795     2.02168
  in kB      -9.82898    -8.30334   -20.41161     4.47668     1.82417     1.43612
  external pressure =      -12.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.80 kB
  Total+kin.     4.825      14.257      -1.694       4.948      -0.290      -1.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.01106124 eV

  energy  without entropy=    -1431.96541761  energy(sigma->0) =    -1431.99584670
 
 d Force =-0.1145916E+00[-0.242E+00, 0.128E-01]  d Energy =-0.1149347E+00 0.343E-03
 d Force = 0.6120061E+01[ 0.393E+01, 0.831E+01]  d Ewald  = 0.6120413E+01-0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.011061  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.612374 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5335: real time    0.6003
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4631.91       4580.02

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3879: real time   15.6044


--------------------------------------- Iteration   2448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0606
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7651: real time    3.7655
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8927: real time    3.9170

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.9069149E-01  (-0.6080785E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.7759047 magnetization 

  free energy =  -0.143192035801E+04  energy without entropy=  -0.143187229448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0615
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6303: real time    3.6307
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7598: real time    3.7880

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8500033E-02  (-0.9143330E-02)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7748982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.2358  2.0217  1.8792  1.8792  1.6013  1.2632  1.2632  1.2271  1.2271  0.8859
  0.8859  0.9309  0.9309  0.8297  0.8297  0.6551  0.6551  0.6596  0.5693  0.5693
  0.4223  0.4223  0.2716  0.2716  0.4638  0.4638  0.3755  0.3755  0.3058  0.3058
  0.4395  0.4395  0.3714  0.3714  0.3510  0.4129

  free energy =  -0.143192885804E+04  energy without entropy=  -0.143188053435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0708
    SETDIJ:  cpu time    0.0258: real time    0.0269
     EDDAV:  cpu time    3.3871: real time    3.3883
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5272: real time    3.5541

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3448134E-03  (-0.5135050E-03)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7755514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.2394  1.9886  1.8980  1.8980  1.6478  1.2342  1.2342  1.2658  1.2658  0.9212
  0.9212  1.0568  0.8749  0.8332  0.8332  0.6680  0.6355  0.6355  0.5819  0.5819
  0.5043  0.5043  0.4205  0.4205  0.3810  0.3810  0.2596  0.2891  0.2891  0.4192
  0.4192  0.3615  0.3615  0.4288  0.4288  0.3536  0.3193

  free energy =  -0.143192920286E+04  energy without entropy=  -0.143188089503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2448(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0587
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2434: real time    2.2437
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3057: real time    2.3303

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2711008E-04  (-0.5847986E-04)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7755514 magnetization 

  free energy =  -0.143192922997E+04  energy without entropy=  -0.143188088556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5666: real time    0.5667
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.35201-16650.99382-17467.72477  -220.30781  -466.82610   -36.91641
  Hartree  2478.28388  2976.87907  2370.40073  -175.35490  -409.23909   -52.80871
  E(xc)   -3992.66179 -3993.73854 -3993.17414     2.69683     0.47146    -0.90044
  Local    2515.18496  1391.15558  2807.63169   392.94235   874.19438    94.72500
  n-local -2684.68188 -2684.68188 -2684.68188     0.00000     0.00000     0.00000
  augment  1407.85726  1407.85726  1407.85726     0.00000     0.00000     0.00000
  Kinetic 10515.31256 10518.35605 10507.40033     5.81415     3.14655    -2.14174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.68850   -10.79777   -27.92226     5.79061     1.74720     1.95769
  in kB      -9.72374    -7.67028   -19.83480     4.11341     1.24114     1.39066
  external pressure =      -12.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.24 kB
  Total+kin.     4.765      14.895      -0.933       4.751      -0.709      -1.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.92922997 eV

  energy  without entropy=    -1431.88088556  energy(sigma->0) =    -1431.91311517
 
 d Force =-0.8145040E-01[-0.209E+00, 0.464E-01]  d Energy =-0.8183127E-01 0.381E-03
 d Force = 0.6333195E+01[ 0.412E+01, 0.855E+01]  d Ewald  = 0.6333712E+01-0.517E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.929230  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.530543 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5220: real time    0.6104
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4635.14       4580.44

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4284: real time   15.7009


--------------------------------------- Iteration   2449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0581
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7212: real time    3.7215
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8646: real time    3.8694

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5690561E-01  (-0.5483925E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7829294 magnetization 

  free energy =  -0.143187229724E+04  energy without entropy=  -0.143182522608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0725
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6485: real time    3.6487
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7878: real time    3.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7976772E-02  (-0.8737457E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7763276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.2752  2.0122  2.0122  1.9971  1.6829  1.3499  1.3499  1.1824  1.1824  1.0399
  1.0399  1.0142  0.8525  0.8525  0.8392  0.6934  0.6934  0.6703  0.5996  0.5996
  0.5579  0.5579  0.2489  0.2489  0.4233  0.4233  0.4402  0.4402  0.3880  0.3880
  0.2977  0.2977  0.5033  0.3272  0.3883  0.3883  0.3645  0.4318  0.4318

  free energy =  -0.143188027402E+04  energy without entropy=  -0.143183349903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0637
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3608: real time    3.3612
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5004: real time    3.5202

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3562824E-03  (-0.5002944E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7775097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.2329  1.9812  1.8274  1.8274  1.5483  1.2173  1.2173  1.2323  1.0527  1.0527
  0.9412  0.9412  0.7198  0.7198  0.6520  0.6520  0.6980  0.6055  0.6055  0.2220
  0.2583  0.3990  0.3990  0.5092  0.5092  0.3987  0.3987  0.4124  0.4124  0.3173
  0.3173  0.3579  0.4018  0.4018  0.4339

  free energy =  -0.143188063030E+04  energy without entropy=  -0.143183378190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2449(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0684
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2730: real time    2.2732
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3438: real time    2.3701

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3984390E-04  (-0.5869650E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7775097 magnetization 

  free energy =  -0.143188067014E+04  energy without entropy=  -0.143183387223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5646: real time    0.5650
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.98450-16662.61352-17453.86654  -229.91419  -466.44174   -28.93248
  Hartree  2471.05428  2968.30431  2379.01028  -181.37168  -407.65770   -47.84707
  E(xc)   -3992.84080 -3993.89176 -3993.35031     2.80815     0.56238    -0.95732
  Local    2529.89411  1411.39875  2785.19335   407.35410   871.75786    81.90240
  n-local -2683.92452 -2683.92452 -2683.92452     0.00000     0.00000     0.00000
  augment  1408.03442  1408.03442  1408.03442     0.00000     0.00000     0.00000
  Kinetic 10515.73753 10518.16041 10507.27177     6.41546     2.77568    -2.38819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.66096   -10.16340   -27.26303     5.29184     0.99648     1.77734
  in kB      -9.70417    -7.21965   -19.36652     3.75910     0.70786     1.26255
  external pressure =      -12.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.56 kB
  Total+kin.     4.644      15.296      -0.251       4.553      -1.066      -1.661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.88067014 eV

  energy  without entropy=    -1431.83387223  energy(sigma->0) =    -1431.86507084
 
 d Force =-0.4825867E-01[-0.176E+00, 0.798E-01]  d Energy =-0.4855983E-01 0.301E-03
 d Force = 0.6393160E+01[ 0.415E+01, 0.863E+01]  d Ewald  = 0.6393788E+01-0.628E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.880670  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.481983 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5369: real time    0.6469
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4636.55       4580.44

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4599: real time   15.7229


--------------------------------------- Iteration   2450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0610
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7459: real time    3.7463
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8736: real time    3.8985

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2377745E-01  (-0.4394817E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7806168 magnetization 

  free energy =  -0.143185685285E+04  energy without entropy=  -0.143181529292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0613
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6474: real time    3.6478
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7843: real time    3.8033

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7211961E-02  (-0.7870937E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7769559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.2315  1.9894  1.8142  1.8142  1.5528  1.5528  1.2232  1.2232  1.0713  1.0382
  1.0382  0.8058  0.8058  0.8598  0.6587  0.6587  0.7229  0.5949  0.5949  0.5363
  0.5363  0.2314  0.5477  0.3929  0.3929  0.4059  0.4059  0.2830  0.3211  0.3211
  0.3104  0.4407  0.4407  0.3961  0.3961  0.4368  0.4368

  free energy =  -0.143186406481E+04  energy without entropy=  -0.143182270616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0677
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3978: real time    3.3982
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5379: real time    3.5601

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3184640E-03  (-0.4489120E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7779447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2611  1.9344  1.7999  1.7999  1.6668  1.4014  1.2467  1.2467  1.0543  1.0543
  1.0277  1.0277  0.8273  0.8273  0.6539  0.6539  0.7280  0.6004  0.6004  0.6089
  0.6089  0.5879  0.2329  0.4160  0.4160  0.3903  0.3903  0.2834  0.3038  0.3038
  0.4184  0.4184  0.3185  0.4757  0.3628  0.3929  0.3929  0.4377

  free energy =  -0.143186438328E+04  energy without entropy=  -0.143182260331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2450(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2085: real time    2.2087
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2794: real time    2.2975

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3089280E-04  (-0.5481444E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7779447 magnetization 

  free energy =  -0.143186441417E+04  energy without entropy=  -0.143182273963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17293.07274-16677.89105-17437.78340  -237.75373  -465.60714   -22.35060
  Hartree  2464.68776  2957.71086  2389.03108  -186.49433  -405.64841   -43.68682
  E(xc)   -3993.01571 -3994.02040 -3993.50141     2.91010     0.64789    -0.99587
  Local    2542.17363  1437.23277  2759.16643   419.27014   868.50254    71.24767
  n-local -2683.10839 -2683.10839 -2683.10839     0.00000     0.00000     0.00000
  augment  1408.21627  1408.21627  1408.21627     0.00000     0.00000     0.00000
  Kinetic 10516.11114 10517.84998 10506.98636     6.92254     2.46582    -2.73734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.63952    -9.64143   -26.62453     4.85470     0.36071     1.47704
  in kB      -9.68894    -6.84887   -18.91296     3.44858     0.25623     1.04923
  external pressure =      -11.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.85 kB
  Total+kin.     4.547      15.566       0.439       4.385      -1.338      -1.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.86441417 eV

  energy  without entropy=    -1431.82273963  energy(sigma->0) =    -1431.85052266
 
 d Force =-0.1609013E-01[-0.145E+00, 0.113E+00]  d Energy =-0.1625597E-01 0.166E-03
 d Force = 0.6282043E+01[ 0.402E+01, 0.855E+01]  d Ewald  = 0.6282745E+01-0.702E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1501


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.864414  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.465727 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5326: real time    0.6124
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4635.84       4581.84

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4326: real time   15.7127


--------------------------------------- Iteration   2451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0579
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7482: real time    3.7487
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8742: real time    3.8966

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6457182E-02  (-0.3681731E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7817467 magnetization 

  free energy =  -0.143187084046E+04  energy without entropy=  -0.143183654098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0619
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6214: real time    3.6217
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7518: real time    3.7774

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6909853E-02  (-0.7512269E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7758441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.1920  1.9999  1.8073  1.8073  1.6589  1.3315  1.3315  0.8998  0.8998  0.9724
  0.9724  0.8756  0.7689  0.7689  0.6171  0.6171  0.5296  0.5296  0.2343  0.5018
  0.5018  0.4452  0.4452  0.3642  0.3642  0.3174  0.3174  0.4874  0.4403  0.4403
  0.3850  0.3850  0.3301  0.3801  0.4254

  free energy =  -0.143187775031E+04  energy without entropy=  -0.143184386313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0602
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3325: real time    3.3328
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4615: real time    3.4886

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3023861E-03  (-0.3992345E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7772234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2410  1.9809  1.8078  1.8078  1.6598  1.3537  1.3537  0.9210  0.9210  0.9799
  0.9799  0.8627  0.7782  0.7782  0.6222  0.6222  0.4889  0.4889  0.5792  0.5792
  0.4450  0.4450  0.2414  0.4695  0.4695  0.3616  0.3616  0.4709  0.4709  0.3190
  0.3190  0.3833  0.3833  0.3166  0.3794  0.4212

  free energy =  -0.143187805270E+04  energy without entropy=  -0.143184393971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2451(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1452: real time    2.1456
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2160: real time    2.2345

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2340405E-04  (-0.4390435E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7772234 magnetization 

  free energy =  -0.143187807610E+04  energy without entropy=  -0.143184410926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5684: real time    0.5685
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.53860-16696.53849-17419.66050  -243.81291  -464.37414   -17.18572
  Hartree  2459.33324  2945.19685  2400.28366  -190.76037  -403.27684   -40.28127
  E(xc)   -3993.19227 -3994.13094 -3993.63137     2.99659     0.72363    -1.01203
  Local    2551.77758  1468.20632  2729.79235   428.70374   864.53632    62.75086
  n-local -2682.26800 -2682.26800 -2682.26800     0.00000     0.00000     0.00000
  augment  1408.37842  1408.37842  1408.37842     0.00000     0.00000     0.00000
  Kinetic 10516.45777 10517.46702 10506.60716     7.35257     2.24272    -3.19534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.68334    -9.32029   -26.12977     4.47962    -0.14831     1.07651
  in kB      -9.72007    -6.62075   -18.56149     3.18214    -0.10536     0.76471
  external pressure =      -11.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.04 kB
  Total+kin.     4.434      15.648       1.041       4.247      -1.524      -2.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.87807610 eV

  energy  without entropy=    -1431.84410926  energy(sigma->0) =    -1431.86675382
 
 d Force = 0.1384760E-01[-0.116E+00, 0.144E+00]  d Energy = 0.1366193E-01 0.186E-03
 d Force = 0.5990018E+01[ 0.370E+01, 0.828E+01]  d Ewald  = 0.5990766E+01-0.749E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1331


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.878076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.479389 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5270: real time    0.5923
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4637.25       4576.92

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2618: real time   15.5087


--------------------------------------- Iteration   2452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0582
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7785: real time    3.7788
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9061: real time    3.9284

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3271565E-01  (-0.4048263E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7792222 magnetization 

  free energy =  -0.143191076835E+04  energy without entropy=  -0.143188579900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0767
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6613: real time    3.6616
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8331

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7533543E-02  (-0.8150141E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7781171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.2727  1.9893  1.7980  1.7980  1.7106  1.3785  1.3785  1.0163  1.0163  1.0051
  1.0051  0.7247  0.7247  0.7913  0.7913  0.5683  0.5683  0.7150  0.5410  0.5410
  0.5705  0.5705  0.4173  0.4173  0.2479  0.3762  0.3762  0.4739  0.4739  0.3774
  0.3774  0.3146  0.3146  0.4354  0.4354  0.3228  0.3449  0.3761

  free energy =  -0.143191830189E+04  energy without entropy=  -0.143189317070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0613
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.3754: real time    3.3758
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5037: real time    3.5317

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3020547E-03  (-0.4187195E-03)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7776433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.2793  1.9909  1.8234  1.8234  1.6619  1.3778  1.3778  1.0487  1.0487  0.9927
  0.9927  0.7472  0.7472  0.8025  0.8025  0.7335  0.5766  0.5766  0.6742  0.6742
  0.4973  0.4973  0.4330  0.4330  0.2424  0.3564  0.3564  0.4798  0.4798  0.4340
  0.4340  0.3832  0.3832  0.3190  0.3190  0.4184  0.3156  0.3712  0.3442

  free energy =  -0.143191860395E+04  energy without entropy=  -0.143189355586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2452(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2249: real time    2.2252
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2882: real time    2.3131

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3029295E-04  (-0.4280463E-04)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7776433 magnetization 

  free energy =  -0.143191863424E+04  energy without entropy=  -0.143189351337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5642: real time    0.5646
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.33492-16718.20635-17399.71205  -248.10939  -462.79173   -13.41480
  Hartree  2454.92686  2930.91718  2413.01381  -194.19577  -400.85554   -37.61913
  E(xc)   -3993.35567 -3994.21868 -3993.72988     3.06830     0.78403    -1.00879
  Local    2558.88720  1503.95964  2697.17331   435.73767   860.24214    56.35226
  n-local -2681.49457 -2681.49457 -2681.49457     0.00000     0.00000     0.00000
  augment  1408.56081  1408.56081  1408.56081     0.00000     0.00000     0.00000
  Kinetic 10516.76622 10517.08155 10506.17039     7.67968     2.15671    -3.74428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.67556    -9.03190   -25.64968     4.18048    -0.46438     0.56527
  in kB      -9.71454    -6.41589   -18.22046     2.96964    -0.32988     0.40154
  external pressure =      -11.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.23 kB
  Total+kin.     4.389      15.667       1.638       4.145      -1.583      -2.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.91863424 eV

  energy  without entropy=    -1431.89351337  energy(sigma->0) =    -1431.91026062
 
 d Force = 0.4072160E-01[-0.903E-01, 0.172E+00]  d Energy = 0.4055814E-01 0.163E-03
 d Force = 0.5514661E+01[ 0.320E+01, 0.783E+01]  d Ewald  = 0.5515469E+01-0.807E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.918634  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.519947 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5264: real time    0.5940
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4637.53       4580.02

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4374: real time   15.6860


--------------------------------------- Iteration   2453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    3.7453: real time    3.7457
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8713: real time    3.9021

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5478606E-01  (-0.4970277E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7837441 magnetization 

  free energy =  -0.143197339001E+04  energy without entropy=  -0.143195690714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6673: real time    3.6676
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8047: real time    3.8238

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8422529E-02  (-0.9018821E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7775636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1939  2.1939  2.0608  1.9123  1.4127  1.4127  1.1041  1.1041  1.0006  0.7423
  0.7423  0.9085  0.7523  0.7523  0.7866  0.7866  0.5376  0.5376  0.5954  0.5954
  0.3893  0.3893  0.4533  0.4533  0.2631  0.3319  0.3319  0.3086  0.3657  0.3657
  0.3282  0.4837  0.4698  0.4698  0.4301  0.3746

  free energy =  -0.143198181254E+04  energy without entropy=  -0.143196557965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3757: real time    3.3760
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5135: real time    3.5325

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3539321E-03  (-0.4613586E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7780677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.1920  2.1920  2.0643  1.9137  1.4046  1.2813  1.2813  1.1129  1.1129  0.9362
  0.8098  0.8098  0.6621  0.6621  0.7842  0.7842  0.5640  0.5640  0.6024  0.5423
  0.5423  0.4305  0.4305  0.3164  0.3164  0.2631  0.2983  0.3934  0.3934  0.3672
  0.3672  0.3381  0.4807  0.4511  0.4511  0.4445  0.3788

  free energy =  -0.143198216647E+04  energy without entropy=  -0.143196597528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2453(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0598
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2597: real time    2.2599
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3225: real time    2.3473

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2954684E-04  (-0.4883463E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7780677 magnetization 

  free energy =  -0.143198219602E+04  energy without entropy=  -0.143196611826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.44763-16742.49569-17378.17348  -250.69164  -460.90480   -10.97645
  Hartree  2451.35738  2915.14183  2427.03749  -196.77858  -398.21499   -35.65424
  E(xc)   -3993.51411 -3994.29719 -3993.81036     3.11790     0.82715    -0.98611
  Local    2563.56487  1543.72020  2661.61387   440.36153   855.46137    51.96938
  n-local -2680.78358 -2680.78358 -2680.78358     0.00000     0.00000     0.00000
  augment  1408.72185  1408.72185  1408.72185     0.00000     0.00000     0.00000
  Kinetic 10517.05241 10516.70977 10505.72325     7.92741     2.20421    -4.34780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.68028    -8.91429   -25.30245     3.93663    -0.62707     0.00478
  in kB      -9.71790    -6.33234   -17.97380     2.79642    -0.44544     0.00340
  external pressure =      -11.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.35 kB
  Total+kin.     4.368      15.533       2.137       4.064      -1.550      -2.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.98219602 eV

  energy  without entropy=    -1431.96611826  energy(sigma->0) =    -1431.97683677
 
 d Force = 0.6366298E-01[-0.688E-01, 0.196E+00]  d Energy = 0.6356178E-01 0.101E-03
 d Force = 0.4862502E+01[ 0.252E+01, 0.720E+01]  d Ewald  = 0.4863335E+01-0.832E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.982196  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.583509 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5269: real time    0.5899
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4638.94       4577.91

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4641: real time   15.6808


--------------------------------------- Iteration   2454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0605
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6989: real time    3.6993
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8258: real time    3.8498

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7207614E-01  (-0.6011837E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7812993 magnetization 

  free energy =  -0.143205424261E+04  energy without entropy=  -0.143204662527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0606
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6327: real time    3.6330
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7621: real time    3.7878

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9269714E-02  (-0.9871455E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7779554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.2111  2.2111  2.0336  1.7027  1.7027  1.3333  1.2423  1.2423  1.0349  1.0349
  0.8318  0.8318  0.6587  0.6587  0.7772  0.7772  0.6537  0.6537  0.6674  0.4935
  0.4935  0.4962  0.4962  0.3864  0.3864  0.3291  0.3291  0.2558  0.2558  0.5078
  0.5078  0.2959  0.3847  0.3847  0.4481  0.4481  0.4202  0.4061  0.3219

  free energy =  -0.143206351233E+04  energy without entropy=  -0.143205581975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0594
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4046: real time    3.4050
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5408: real time    3.5586

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4152291E-03  (-0.5118965E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7783067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.2142  2.0322  1.8487  1.4884  1.4436  1.4436  1.2489  1.0014  1.0014  0.9969
  0.9969  0.8972  0.7165  0.7165  0.5915  0.5915  0.6589  0.4872  0.4872  0.5380
  0.3166  0.3166  0.4014  0.4014  0.2747  0.2747  0.2882  0.3703  0.3703  0.4111
  0.4111  0.4242  0.4242  0.3952  0.3952

  free energy =  -0.143206392756E+04  energy without entropy=  -0.143205612110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2454(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0616
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2576: real time    2.2579
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3196: real time    2.3471

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4108137E-04  (-0.5556333E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7783067 magnetization 

  free energy =  -0.143206396864E+04  energy without entropy=  -0.143205619774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5656: real time    0.5657
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0647: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.89587-16768.96882-17355.29729  -251.63418  -458.75300    -9.77511
  Hartree  2448.86701  2898.19404  2442.16013  -198.37755  -395.54711   -34.26396
  E(xc)   -3993.66477 -3994.36782 -3993.87491     3.14531     0.85085    -0.94969
  Local    2565.64041  1586.80340  2623.63256   442.48984   850.43062    49.35120
  n-local -2680.18985 -2680.18985 -2680.18985     0.00000     0.00000     0.00000
  augment  1408.86305  1408.86305  1408.86305     0.00000     0.00000     0.00000
  Kinetic 10517.29018 10516.38171 10505.29748     8.09923     2.38292    -4.95012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.72131    -8.91577   -25.04031     3.72265    -0.63572    -0.58768
  in kB      -9.74705    -6.33339   -17.78759     2.64442    -0.45159    -0.41747
  external pressure =      -11.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.40 kB
  Total+kin.     4.355      15.290       2.564       3.983      -1.429      -3.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06396864 eV

  energy  without entropy=    -1432.05619774  energy(sigma->0) =    -1432.06137834
 
 d Force = 0.8203391E-01[-0.519E-01, 0.216E+00]  d Energy = 0.8177262E-01 0.261E-03
 d Force = 0.4044367E+01[ 0.169E+01, 0.640E+01]  d Ewald  = 0.4045219E+01-0.852E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.063969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.665281 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5347: real time    0.7863
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4641.75       4572.14

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3958: real time   15.8433


--------------------------------------- Iteration   2455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0557
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8041: real time    3.8044
       DOS:  cpu time    0.0019: real time    1.7138
    CHARGE:  cpu time    0.0583: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9326: real time    5.6623

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8411367E-01  (-0.6819767E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7830556 magnetization 

  free energy =  -0.143214804123E+04  energy without entropy=  -0.143214711115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0763
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5896: real time    3.5899
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7174: real time    3.7604

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1037516E-01  (-0.1093365E-01)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7780839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.2072  2.0514  1.8477  1.5749  1.4431  1.4431  1.1769  1.1769  1.1294  1.1294
  0.9865  0.9865  0.7131  0.7131  0.7295  0.7295  0.5127  0.5127  0.4714  0.4714
  0.2548  0.2548  0.3561  0.3561  0.5897  0.2815  0.3728  0.3728  0.5118  0.5118
  0.4048  0.4048  0.3753  0.3753  0.4371  0.4157  0.3855

  free energy =  -0.143215841639E+04  energy without entropy=  -0.143215775936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0634
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5240: real time    3.5243
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6628: real time    3.6828

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4667332E-03  (-0.5684356E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7794217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.2028  2.0489  1.8472  1.6137  1.4319  1.4319  1.2078  1.2078  1.1306  1.1306
  0.9949  0.9949  0.7713  0.7713  0.7028  0.7028  0.5364  0.5364  0.4661  0.4661
  0.5707  0.2592  0.2592  0.4762  0.4762  0.3521  0.3521  0.2814  0.3439  0.4092
  0.4092  0.4162  0.4162  0.4751  0.4751  0.3719  0.3977  0.4365

  free energy =  -0.143215888312E+04  energy without entropy=  -0.143215818057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2455(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0605
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2610: real time    2.2612
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3317: real time    2.3495

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3883689E-04  (-0.5637201E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7794217 magnetization 

  free energy =  -0.143215892196E+04  energy without entropy=  -0.143215827081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0601
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5660: real time    0.5664
    STRESS:  cpu time    0.2059: real time    0.2059
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17303.73282-16797.16278-17331.34708  -251.03430  -456.36988    -9.68481
  Hartree  2447.32472  2880.32763  2458.29259  -199.30384  -392.66788   -33.35321
  E(xc)   -3993.80777 -3994.43362 -3993.92459     3.14673     0.85760    -0.90055
  Local    2565.32979  1632.50248  2583.56365   442.54014   845.01198    48.27032
  n-local -2679.71389 -2679.71389 -2679.71389     0.00000     0.00000     0.00000
  augment  1408.98275  1408.98275  1408.98275     0.00000     0.00000     0.00000
  Kinetic 10517.51335 10516.13324 10504.93404     8.22259     2.65819    -5.50601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.73535    -8.99568   -24.84402     3.57132    -0.50999    -1.17426
  in kB      -9.75702    -6.39015   -17.64815     2.53692    -0.36228    -0.83415
  external pressure =      -11.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.43 kB
  Total+kin.     4.392      14.975       2.925       3.926      -1.237      -3.397


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.15892196 eV

  energy  without entropy=    -1432.15827081  energy(sigma->0) =    -1432.15870491
 
 d Force = 0.9524243E-01[-0.405E-01, 0.231E+00]  d Energy = 0.9495332E-01 0.289E-03
 d Force = 0.3079280E+01[ 0.706E+00, 0.545E+01]  d Ewald  = 0.3080172E+01-0.893E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.158922  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.760235 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.5971
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4640.77       4572.56

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6031: real time   17.5532


--------------------------------------- Iteration   2456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0583
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8489: real time    3.8493
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9750: real time    3.9981

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.9197551E-01  (-0.5943749E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7838540 magnetization 

  free energy =  -0.143225085863E+04  energy without entropy=  -0.143225529088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0643
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6522: real time    3.6526
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7928: real time    3.8122

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1015289E-01  (-0.1073294E-01)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7807284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7609
  2.1989  1.8289  1.6246  1.6246  1.5648  1.3124  1.3124  1.1335  1.1335  0.9609
  0.9609  0.6469  0.6469  0.7919  0.7919  0.2290  0.2290  0.5842  0.5842  0.4456
  0.4456  0.4773  0.4773  0.5213  0.2780  0.3368  0.3368  0.3576  0.3576  0.4186
  0.4186  0.4547  0.3892  0.3892  0.3671

  free energy =  -0.143226101152E+04  energy without entropy=  -0.143226548260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3930: real time    3.3934
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5323: real time    3.5487

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4104094E-03  (-0.5294012E-03)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7815579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.1425  1.8403  1.6902  1.6902  1.5665  1.2922  1.2922  1.1214  1.1214  0.8879
  0.8879  0.9180  0.9180  0.6872  0.6872  0.6201  0.6201  0.2326  0.2326  0.4821
  0.4821  0.2598  0.3481  0.3481  0.3365  0.3365  0.4262  0.4262  0.4638  0.4638
  0.5043  0.4053  0.4053  0.3962  0.3962  0.3668

  free energy =  -0.143226142193E+04  energy without entropy=  -0.143226585885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2456(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0585
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3384: real time    2.3386
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3997: real time    2.4241

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4202128E-04  (-0.5370025E-04)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7815579 magnetization 

  free energy =  -0.143226146395E+04  energy without entropy=  -0.143226589999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.04469-16826.60288-17306.58798  -249.00941  -453.78226   -10.55407
  Hartree  2446.58263  2861.79755  2475.33106  -199.49736  -390.01010   -32.79238
  E(xc)   -3993.93928 -3994.49242 -3993.95497     3.12267     0.84647    -0.84559
  Local    2562.88229  1680.11692  2541.80808   440.54961   839.66685    48.39437
  n-local -2679.40857 -2679.40857 -2679.40857     0.00000     0.00000     0.00000
  augment  1409.09903  1409.09903  1409.09903     0.00000     0.00000     0.00000
  Kinetic 10517.73959 10515.98788 10504.67965     8.29821     3.00327    -5.96317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.72047    -9.13396   -24.66517     3.46371    -0.27576    -1.76084
  in kB      -9.74645    -6.48838   -17.52110     2.46048    -0.19589    -1.25083
  external pressure =      -11.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.45 kB
  Total+kin.     4.482      14.612       3.246       3.881      -0.996      -3.684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.26146395 eV

  energy  without entropy=    -1432.26589999  energy(sigma->0) =    -1432.26294263
 
 d Force = 0.1027957E+00[-0.348E-01, 0.240E+00]  d Energy = 0.1025420E+00 0.254E-03
 d Force = 0.1991939E+01[-0.391E+00, 0.437E+01]  d Ewald  = 0.1992838E+01-0.899E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.261464  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.862777 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5303: real time    0.5964
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4639.64       4576.08

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6417: real time   15.8639


--------------------------------------- Iteration   2457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0600
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8044: real time    3.8047
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9303: real time    3.9542

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9474746E-01  (-0.5348923E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7890355 magnetization 

  free energy =  -0.143235616940E+04  energy without entropy=  -0.143236308896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6383: real time    3.6386
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7768: real time    3.7943

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9639263E-02  (-0.1020919E-01)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7860189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.1283  1.8330  1.7419  1.7419  1.5769  1.2815  1.2815  1.1692  1.1692  0.9907
  0.9907  0.9338  0.9338  0.6289  0.6289  0.6505  0.6505  0.5404  0.5404  0.2254
  0.2254  0.5184  0.5184  0.5447  0.4484  0.4484  0.3531  0.3531  0.2578  0.3290
  0.3290  0.4100  0.4100  0.4172  0.4172  0.3603  0.3851  0.3851

  free energy =  -0.143236580866E+04  energy without entropy=  -0.143237280435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0614
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3839: real time    3.3843
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5212: real time    3.5406

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4136996E-03  (-0.5476626E-03)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7853868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.1321  1.8420  1.7629  1.7629  1.5777  1.2036  1.2036  1.2809  1.2809  0.9905
  0.9905  0.9385  0.9385  0.6294  0.6294  0.7517  0.7517  0.5119  0.5119  0.5777
  0.5777  0.2412  0.2412  0.3445  0.3445  0.2572  0.5503  0.3352  0.3352  0.4502
  0.4502  0.4527  0.4527  0.3947  0.3947  0.3581  0.3829  0.3982  0.3982

  free energy =  -0.143236622236E+04  energy without entropy=  -0.143237332092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2457(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0598
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3213: real time    2.3214
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3928: real time    2.4095

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4254900E-04  (-0.6755832E-04)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7853868 magnetization 

  free energy =  -0.143236626491E+04  energy without entropy=  -0.143237332929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.94812-16856.81683-17281.28400  -245.69565  -451.01273   -12.21226
  Hartree  2447.02179  2843.08876  2492.88193  -199.04752  -387.32217   -32.75754
  E(xc)   -3994.05824 -3994.54612 -3993.97542     3.06921     0.81965    -0.78818
  Local    2558.10811  1728.78892  2499.07446   436.71192   834.17265    49.73846
  n-local -2679.29203 -2679.29203 -2679.29203     0.00000     0.00000     0.00000
  augment  1409.20593  1409.20593  1409.20593     0.00000     0.00000     0.00000
  Kinetic 10517.93629 10515.94217 10504.59248     8.35574     3.37695    -6.30750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.65774    -9.26067   -24.42811     3.39369     0.03436    -2.32702
  in kB      -9.70188    -6.57839   -17.35271     2.41074     0.02441    -1.65302
  external pressure =      -11.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.49 kB
  Total+kin.     4.635      14.257       3.574       3.842      -0.729      -3.940


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36626491 eV

  energy  without entropy=    -1432.37332929  energy(sigma->0) =    -1432.36861970
 
 d Force = 0.1047427E+00[-0.346E-01, 0.244E+00]  d Energy = 0.1048010E+00-0.583E-04
 d Force = 0.8127276E+00[-0.157E+01, 0.320E+01]  d Ewald  = 0.8136420E+00-0.914E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.366265  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.967577 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5265: real time    0.5970
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4644.28       4576.50

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5693: real time   15.7893


--------------------------------------- Iteration   2458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7831: real time    3.7834
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9095: real time    3.9339

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9270924E-01  (-0.4508330E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7934466 magnetization 

  free energy =  -0.143245893160E+04  energy without entropy=  -0.143246575041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0624
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6312: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7881

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8912391E-02  (-0.9531534E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7893719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7512
  2.0103  1.8691  1.7307  1.7307  1.2202  1.2202  1.3514  1.3040  1.3040  0.9690
  0.9690  0.7802  0.7802  0.6502  0.6502  0.5817  0.5817  0.1691  0.4644  0.4644
  0.4032  0.4032  0.4942  0.4942  0.5110  0.4033  0.4033  0.3241  0.3241  0.2775
  0.2941  0.4495  0.3332  0.3826  0.3826  0.3603

  free energy =  -0.143246784399E+04  energy without entropy=  -0.143247447277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0596
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.4514: real time    3.4518
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5798: real time    3.6063

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4166703E-03  (-0.5227710E-03)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7892232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7496
  2.0024  1.8560  1.7639  1.7639  1.3860  1.2383  1.2383  1.3122  1.3122  0.9717
  0.9717  0.8413  0.8413  0.6619  0.6619  0.1270  0.5886  0.5886  0.4563  0.4563
  0.4078  0.4078  0.4984  0.4984  0.5171  0.4829  0.4070  0.4070  0.2502  0.4413
  0.3241  0.3241  0.2902  0.3717  0.3717  0.3365  0.3590

  free energy =  -0.143246826066E+04  energy without entropy=  -0.143247508057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2458(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0618
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2395: real time    2.2398
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3050: real time    2.3301

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3167431E-04  (-0.5607648E-04)
 number of electron     895.9999587 magnetization 
 augmentation part      199.7892232 magnetization 

  free energy =  -0.143246829234E+04  energy without entropy=  -0.143247511510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5678: real time    0.5680
    STRESS:  cpu time    0.2002: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.58564-16887.34989-17255.69154  -241.24188  -448.07938   -14.47886
  Hartree  2448.20034  2823.93440  2511.20065  -198.05142  -384.77318   -32.80523
  E(xc)   -3994.17772 -3994.60285 -3993.98928     2.98931     0.77882    -0.73481
  Local    2551.50172  1778.27520  2455.23353   431.27316   828.72390    51.66229
  n-local -2679.33104 -2679.33104 -2679.33104     0.00000     0.00000     0.00000
  augment  1409.27604  1409.27604  1409.27604     0.00000     0.00000     0.00000
  Kinetic 10518.15283 10516.00820 10504.65425     8.41197     3.73903    -6.49094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.59495    -9.42140   -24.27886     3.38113     0.38919    -2.84756
  in kB      -9.65728    -6.69257   -17.24669     2.40182     0.27646    -2.02278
  external pressure =      -11.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.50 kB
  Total+kin.     4.814      13.886       3.801       3.825      -0.458      -4.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.46829234 eV

  energy  without entropy=    -1432.47511510  energy(sigma->0) =    -1432.47056659
 
 d Force = 0.1017691E+00[-0.388E-01, 0.242E+00]  d Energy = 0.1020274E+00-0.258E-03
 d Force =-0.4229618E+00[-0.280E+01, 0.196E+01]  d Ewald  =-0.4220103E+00-0.951E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.468292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.069605 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5347: real time    0.6029
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4645.55       4576.78

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5177: real time   15.7666


--------------------------------------- Iteration   2459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7473: real time    3.7477
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8739: real time    3.8965

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8475957E-01  (-0.4622562E-02)
 number of electron     895.9999745 magnetization 
 augmentation part      199.7956235 magnetization 

  free energy =  -0.143255302023E+04  energy without entropy=  -0.143255679352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6534: real time    3.6536
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8084

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9569580E-02  (-0.1018920E-01)
 number of electron     895.9999745 magnetization 
 augmentation part      199.7961065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7554
  1.9886  1.8715  1.7023  1.7023  1.4902  1.3674  1.3674  1.2521  1.2521  1.0225
  1.0225  0.9136  0.9136  0.7139  0.7139  0.5501  0.5501  0.5922  0.5922  0.4727
  0.4727  0.4077  0.4077  0.5983  0.2050  0.4828  0.4828  0.4186  0.4186  0.4400
  0.4400  0.3170  0.3170  0.2729  0.3888  0.3235  0.3235  0.3554  0.3367

  free energy =  -0.143256258981E+04  energy without entropy=  -0.143256645819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3833: real time    3.3836
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5203: real time    3.5404

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3994697E-03  (-0.5309025E-03)
 number of electron     895.9999745 magnetization 
 augmentation part      199.7943868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  1.9196  1.9196  1.7586  1.7586  1.3236  1.3236  1.3143  1.3143  1.0991  1.0991
  0.6442  0.6442  0.7081  0.7081  0.4759  0.4759  0.2012  0.5922  0.5922  0.6271
  0.4174  0.4174  0.6044  0.4178  0.4178  0.4727  0.4727  0.4593  0.4593  0.2795
  0.3628  0.3628  0.3375  0.3406  0.3406

  free energy =  -0.143256298928E+04  energy without entropy=  -0.143256688544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2459(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0629
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.6117: real time    2.6120
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.6825: real time    2.7014

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.3165772E-04  (-0.9968470E-04)
 number of electron     895.9999745 magnetization 
 augmentation part      199.7943868 magnetization 

  free energy =  -0.143256302094E+04  energy without entropy=  -0.143256691492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5536: real time    0.5540
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.12564-16917.77625-17230.05072  -235.80691  -444.99866   -17.16854
  Hartree  2450.26352  2805.42075  2530.22822  -196.51982  -382.35454   -33.14833
  E(xc)   -3994.28710 -3994.65859 -3993.99294     2.88573     0.72526    -0.68101
  Local    2543.16629  1827.13119  2410.71588   424.38131   823.31741    54.27390
  n-local -2679.57500 -2679.57500 -2679.57500     0.00000     0.00000     0.00000
  augment  1409.32439  1409.32439  1409.32439     0.00000     0.00000     0.00000
  Kinetic 10518.35996 10516.17732 10504.93114     8.47061     4.06997    -6.55126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.50507    -9.58767   -24.05050     3.41093     0.75944    -3.27525
  in kB      -9.59344    -6.81068   -17.08447     2.42298     0.53948    -2.32660
  external pressure =      -11.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.53 kB
  Total+kin.     5.036      13.528       4.042       3.819      -0.204      -4.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56302094 eV

  energy  without entropy=    -1432.56691492  energy(sigma->0) =    -1432.56431893
 
 d Force = 0.9439031E-01[-0.477E-01, 0.236E+00]  d Energy = 0.9472860E-01-0.338E-03
 d Force =-0.1675817E+01[-0.404E+01, 0.693E+00]  d Ewald  =-0.1674829E+01-0.987E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.563021  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.164334 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5193: real time    0.5869
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4643.72       4573.69

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7889: real time   15.9997


--------------------------------------- Iteration   2460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0593
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7755: real time    3.7759
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9017: real time    3.9251

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7282300E-01  (-0.5430666E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8015336 magnetization 

  free energy =  -0.143263581228E+04  energy without entropy=  -0.143263502707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0625
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6297: real time    3.6304
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.7858

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1030319E-01  (-0.1102363E-01)
 number of electron     895.9999985 magnetization 
 augmentation part      199.8011268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.0394  1.8292  1.8292  1.8242  1.4208  1.4208  1.2456  1.2456  1.1830  1.1830
  0.8104  0.8104  0.6745  0.6745  0.7310  0.7310  0.5341  0.5341  0.6420  0.5862
  0.5862  0.4042  0.4042  0.2669  0.2669  0.4126  0.4126  0.4286  0.4286  0.3721
  0.3721  0.4452  0.4009  0.3138  0.3384  0.3384  0.3497

  free energy =  -0.143264611547E+04  energy without entropy=  -0.143264480273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0611
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5884: real time    3.5888
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7270: real time    3.7455

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2956842E-03  (-0.7270137E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7986074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.0288  1.8091  1.8091  1.7826  1.4616  1.4616  1.4504  1.2595  1.2595  1.0406
  0.8255  0.8255  0.7589  0.7589  0.6625  0.6625  0.6338  0.5551  0.5551  0.5766
  0.5766  0.4078  0.4078  0.4585  0.4585  0.2654  0.2654  0.3808  0.3808  0.3014
  0.3314  0.3314  0.3845  0.3845  0.4307  0.4307  0.3876  0.4290

  free energy =  -0.143264641116E+04  energy without entropy=  -0.143264546251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2460(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0629
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.6310: real time    2.6314
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.7031: real time    2.7225

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) :-0.1562500E-04  (-0.9764529E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7986074 magnetization 

  free energy =  -0.143264642678E+04  energy without entropy=  -0.143264527858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5531: real time    0.5535
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.75132-16947.70894-17204.58339  -229.55706  -441.78747   -20.09996
  Hartree  2453.07715  2786.32254  2549.01068  -194.53607  -380.17823   -33.51341
  E(xc)   -3994.40841 -3994.72436 -3994.00652     2.76461     0.65885    -0.63551
  Local    2533.22987  1876.07359  2366.51709   416.31090   818.09715    57.05552
  n-local -2679.94645 -2679.94645 -2679.94645     0.00000     0.00000     0.00000
  augment  1409.30127  1409.30127  1409.30127     0.00000     0.00000     0.00000
  Kinetic 10518.53682 10516.36476 10505.37325     8.49130     4.33210    -6.45845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.59253    -9.94908   -23.96555     3.47368     1.12240    -3.65180
  in kB      -9.65557    -7.06741   -17.02413     2.46756     0.79730    -2.59409
  external pressure =      -11.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.45 kB
  Total+kin.     5.151      13.052       4.136       3.820       0.021      -4.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64642678 eV

  energy  without entropy=    -1432.64527858  energy(sigma->0) =    -1432.64604405
 
 d Force = 0.8359337E-01[-0.590E-01, 0.226E+00]  d Energy = 0.8340585E-01 0.188E-03
 d Force =-0.2910227E+01[-0.526E+01,-0.561E+00]  d Ewald  =-0.2909213E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.646427  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.247739 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5275: real time    0.5935
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4645.97       4579.31

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   16.0313: real time   16.2513


--------------------------------------- Iteration   2461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0603
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7718: real time    3.7721
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0028: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8975: real time    3.9222

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5869859E-01  (-0.5622774E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.8051751 magnetization 

  free energy =  -0.143270510975E+04  energy without entropy=  -0.143269710497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0660
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6690: real time    3.6694
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8060: real time    3.8290

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1014848E-01  (-0.1100201E-01)
 number of electron     896.0000079 magnetization 
 augmentation part      199.8042087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0157  2.0157  1.8563  1.6345  1.6345  1.4335  1.4335  0.9848  0.9848  0.9236
  0.8435  0.8435  0.8092  0.8092  0.6930  0.5450  0.5450  0.1779  0.4149  0.4149
  0.4749  0.4749  0.2568  0.4185  0.4185  0.4814  0.4814  0.4957  0.3236  0.3475
  0.3475  0.4609  0.4083  0.4083  0.4031

  free energy =  -0.143271525822E+04  energy without entropy=  -0.143270768648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0596
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.3867: real time    3.3871
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5162: real time    3.5430

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4317452E-03  (-0.6809677E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.8032531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.0301  2.0301  1.9297  1.6554  1.6554  1.4247  1.4247  0.9930  0.9930  0.8941
  0.8941  0.9259  0.7893  0.7893  0.6006  0.6006  0.1778  0.3997  0.3997  0.6277
  0.4727  0.4727  0.2843  0.2843  0.3756  0.3756  0.4654  0.4654  0.4819  0.4819
  0.3509  0.3509  0.4160  0.4160  0.4594  0.4163

  free energy =  -0.143271568997E+04  energy without entropy=  -0.143270801907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2461(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0614
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4136: real time    2.4139
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4854: real time    2.5034

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2975904E-04  (-0.8645017E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.8032531 magnetization 

  free energy =  -0.143271571973E+04  energy without entropy=  -0.143270810613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.66087-16976.81166-17179.49290  -222.66011  -438.46577   -23.10429
  Hartree  2456.65580  2767.93301  2567.79244  -192.14138  -378.34677   -34.03917
  E(xc)   -3994.53313 -3994.78826 -3994.02306     2.62255     0.57710    -0.59735
  Local    2521.90184  1923.53926  2322.63270   407.26817   813.11010    60.04778
  n-local -2680.41658 -2680.41658 -2680.41658     0.00000     0.00000     0.00000
  augment  1409.21900  1409.21900  1409.21900     0.00000     0.00000     0.00000
  Kinetic 10518.67046 10516.57784 10506.02213     8.51035     4.52956    -6.22290
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.79497   -10.37887   -23.89775     3.59958     1.40421    -3.91594
  in kB      -9.79937    -7.37271   -16.97596     2.55699     0.99749    -2.78172
  external pressure =      -11.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.31 kB
  Total+kin.     5.200      12.556       4.174       3.848       0.166      -4.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.71571973 eV

  energy  without entropy=    -1432.70810613  energy(sigma->0) =    -1432.71318186
 
 d Force = 0.6978134E-01[-0.743E-01, 0.214E+00]  d Energy = 0.6929295E-01 0.488E-03
 d Force =-0.4079622E+01[-0.640E+01,-0.176E+01]  d Ewald  =-0.4078567E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.715720  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.317032 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5281: real time    0.5972
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4643.16       4579.17

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6532: real time   15.8789


--------------------------------------- Iteration   2462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0668
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7854: real time    3.7858
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9110: real time    3.9423

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4205293E-01  (-0.6082383E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8083351 magnetization 

  free energy =  -0.143275774289E+04  energy without entropy=  -0.143274319602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0616
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.6344: real time    3.6347
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.7921

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1039458E-01  (-0.1120185E-01)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8094719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0301  2.0301  1.8465  1.6601  1.6601  1.4307  1.4307  1.1303  1.1303  0.9544
  0.9544  0.8462  0.8462  0.7235  0.7235  0.8283  0.1701  0.4781  0.4781  0.4284
  0.4284  0.5479  0.5479  0.2615  0.2615  0.5445  0.4104  0.4104  0.4503  0.4503
  0.5077  0.3533  0.3533  0.3579  0.4034  0.4034  0.4744  0.4209

  free energy =  -0.143276813747E+04  energy without entropy=  -0.143275368362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0624
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4037: real time    3.4040
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5418: real time    3.5617

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4433884E-03  (-0.6308324E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8087939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0372  2.0372  1.8681  1.6784  1.6784  1.4286  1.4286  1.1772  1.1772  0.9681
  0.9681  0.7727  0.7727  0.8576  0.8576  0.8281  0.5990  0.5990  0.1680  0.4932
  0.4932  0.4237  0.4237  0.6003  0.2668  0.3968  0.3968  0.4934  0.4934  0.4403
  0.4403  0.3074  0.3373  0.3572  0.3845  0.3845  0.3998  0.3964  0.3964

  free energy =  -0.143276858086E+04  energy without entropy=  -0.143275390558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2462(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0632
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4677: real time    2.4683
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5293: real time    2.5587

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5107118E-05  (-0.7487340E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8087939 magnetization 

  free energy =  -0.143276858597E+04  energy without entropy=  -0.143275398381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5680: real time    0.5681
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.05707-17004.79794-17154.96545  -215.28338  -435.05812   -26.03068
  Hartree  2460.82306  2750.17624  2586.43838  -189.57808  -376.46169   -34.37261
  E(xc)   -3994.63778 -3994.83412 -3994.02011     2.46670     0.48998    -0.56687
  Local    2509.68033  1969.39252  2279.51588   397.64979   808.06874    62.75065
  n-local -2681.00733 -2681.00733 -2681.00733     0.00000     0.00000     0.00000
  augment  1409.14946  1409.14946  1409.14946     0.00000     0.00000     0.00000
  Kinetic 10518.78109 10516.85616 10506.86791     8.50867     4.64092    -5.86723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.89972   -10.69650   -23.65275     3.76370     1.67983    -4.08674
  in kB      -9.87378    -7.59834   -16.80193     2.67358     1.19328    -2.90305
  external pressure =      -11.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.26 kB
  Total+kin.     5.329      12.170       4.294       3.886       0.287      -4.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76858597 eV

  energy  without entropy=    -1432.75398381  energy(sigma->0) =    -1432.76371858
 
 d Force = 0.5333312E-01[-0.913E-01, 0.198E+00]  d Energy = 0.5286624E-01 0.467E-03
 d Force =-0.5145999E+01[-0.744E+01,-0.286E+01]  d Ewald  =-0.5144914E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.768586  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.369899 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5245: real time    0.6016
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4644.14       4578.33

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6912: real time   15.9383


--------------------------------------- Iteration   2463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0576
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7613: real time    3.7617
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8872: real time    3.9085

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2334617E-01  (-0.7429657E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8166031 magnetization 

  free energy =  -0.143279192704E+04  energy without entropy=  -0.143277065092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6515: real time    3.6518
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7815: real time    3.8079

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1111879E-01  (-0.1177399E-01)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8171109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  1.9381  1.9381  1.9169  1.4612  1.3248  1.3248  1.2406  1.2021  1.2021  0.8838
  0.8838  0.9482  0.9482  0.7219  0.7219  0.8372  0.5398  0.5398  0.5598  0.5598
  0.1909  0.3997  0.3997  0.4257  0.4257  0.2899  0.2899  0.4259  0.4259  0.4518
  0.4395  0.4093  0.4093  0.3486  0.3486  0.3300

  free energy =  -0.143280304583E+04  energy without entropy=  -0.143278188567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3963: real time    3.3966
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5335: real time    3.5517

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4395826E-03  (-0.6278828E-03)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8164141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  1.9482  1.9482  1.9548  1.4463  1.4463  1.3923  1.2567  1.2567  1.0900  0.9549
  0.9549  0.8825  0.8825  0.7308  0.7308  0.8384  0.5987  0.5987  0.1712  0.5136
  0.5136  0.4097  0.4097  0.5200  0.5200  0.4088  0.4088  0.2930  0.2930  0.4263
  0.4263  0.4464  0.4234  0.3705  0.3705  0.3297  0.3453

  free energy =  -0.143280348541E+04  energy without entropy=  -0.143278211253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2463(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    2.4715: real time    2.4717
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5439: real time    2.5608

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3864832E-04  (-0.7120986E-04)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8164141 magnetization 

  free energy =  -0.143280352406E+04  energy without entropy=  -0.143278216704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5651: real time    0.5652
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.14377-17031.43810-17131.16922  -207.58903  -431.59470   -28.75461
  Hartree  2465.45112  2733.62888  2605.04051  -186.80609  -374.87233   -34.70885
  E(xc)   -3994.72208 -3994.85442 -3993.99116     2.29559     0.39441    -0.55069
  Local    2496.90443  2012.87867  2237.30494   387.59215   803.34621    65.20157
  n-local -2681.62635 -2681.62635 -2681.62635     0.00000     0.00000     0.00000
  augment  1409.11083  1409.11083  1409.11083     0.00000     0.00000     0.00000
  Kinetic 10518.83836 10517.11896 10507.78268     8.49455     4.67808    -5.37764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.81894   -10.81301   -23.17925     3.98718     1.95168    -4.19022
  in kB      -9.81640    -7.68111   -16.46557     2.83232     1.38639    -2.97656
  external pressure =      -11.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.36 kB
  Total+kin.     5.596      11.961       4.535       3.949       0.388      -4.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.80352406 eV

  energy  without entropy=    -1432.78216704  energy(sigma->0) =    -1432.79640505
 
 d Force = 0.3527021E-01[-0.110E+00, 0.181E+00]  d Energy = 0.3493809E-01 0.332E-03
 d Force =-0.6070709E+01[-0.832E+01,-0.382E+01]  d Ewald  =-0.6069566E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.803524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.404837 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5243: real time    0.5942
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4639.50       4582.55

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6807: real time   15.9278


--------------------------------------- Iteration   2464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0583
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8150: real time    3.8154
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9424: real time    3.9641

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2726236E-02  (-0.1013558E-01)
 number of electron     896.0000331 magnetization 
 augmentation part      199.8243330 magnetization 

  free energy =  -0.143280621164E+04  energy without entropy=  -0.143277855162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0634
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5956: real time    3.5958
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7349: real time    3.7554

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1294525E-01  (-0.1362400E-01)
 number of electron     896.0000331 magnetization 
 augmentation part      199.8227850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  1.9366  1.9366  1.9367  1.5193  1.5193  1.4170  1.4170  1.2514  1.2514  1.0535
  1.0535  0.9337  0.9337  0.7585  0.7585  0.8405  0.6735  0.6735  0.5223  0.5223
  0.1920  0.5894  0.5894  0.4197  0.4197  0.5277  0.3939  0.3939  0.4241  0.4241
  0.3236  0.3236  0.4335  0.4335  0.3810  0.3810  0.3300  0.3300  0.3331

  free energy =  -0.143281915689E+04  energy without entropy=  -0.143279119804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5209: real time    3.5213
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6503: real time    3.6767

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4950640E-03  (-0.7792695E-03)
 number of electron     896.0000331 magnetization 
 augmentation part      199.8232495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  1.9248  1.9248  1.8652  1.6074  1.3831  1.3831  1.2326  1.2326  1.2017  0.9424
  0.9424  0.8381  0.8381  0.7460  0.7460  0.5883  0.5883  0.6624  0.5705  0.5705
  0.3977  0.3977  0.2519  0.2519  0.3988  0.3988  0.3198  0.3198  0.4289  0.4289
  0.3349  0.3349  0.4598  0.4179  0.3809

  free energy =  -0.143281965196E+04  energy without entropy=  -0.143279208100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2464(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0595
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.7043: real time    2.7046
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.8410: real time    2.8576

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.5168669E-04  (-0.1188734E-03)
 number of electron     896.0000331 magnetization 
 augmentation part      199.8230222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.0116  2.0116  1.8129  1.8129  1.3368  1.3368  1.3399  1.3399  1.1244  0.8988
  0.8988  0.9225  0.9225  0.7640  0.7640  0.6364  0.6364  0.6559  0.5718  0.5718
  0.4219  0.4219  0.2440  0.2440  0.4023  0.4023  0.4654  0.4654  0.3208  0.3208
  0.3296  0.3296  0.4200  0.4200  0.3784  0.3681

  free energy =  -0.143281970364E+04  energy without entropy=  -0.143279197014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2464(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0819
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0374: real time    2.0376
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1166: real time    2.1476

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.2180074E-04  (-0.2807690E-04)
 number of electron     896.0000331 magnetization 
 augmentation part      199.8230222 magnetization 

  free energy =  -0.143281968184E+04  energy without entropy=  -0.143279208983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5569: real time    0.5573
    STRESS:  cpu time    0.2048: real time    0.2048
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.11889-17056.55543-17108.25703  -199.73053  -428.10854   -31.18201
  Hartree  2470.64133  2717.83075  2623.31585  -184.05402  -373.36775   -34.87608
  E(xc)   -3994.79865 -3994.85527 -3993.95510     2.11428     0.29143    -0.54171
  Local    2483.50562  2054.19911  2196.29784   377.48796   798.72174    67.21029
  n-local -2682.23475 -2682.23475 -2682.23475     0.00000     0.00000     0.00000
  augment  1409.05211  1409.05211  1409.05211     0.00000     0.00000     0.00000
  Kinetic 10518.81087 10517.33622 10508.74076     8.45631     4.61714    -4.77296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.77384   -10.85876   -22.67180     4.27399     2.15403    -4.16247
  in kB      -9.78436    -7.71361   -16.10510     3.03607     1.53013    -2.95685
  external pressure =      -11.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.48 kB
  Total+kin.     5.838      11.838       4.762       4.039       0.426      -3.856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.81968184 eV

  energy  without entropy=    -1432.79208983  energy(sigma->0) =    -1432.81048450
 
 d Force = 0.1599863E-01[-0.130E+00, 0.162E+00]  d Energy = 0.1615779E-01-0.159E-03
 d Force =-0.6820876E+01[-0.903E+01,-0.461E+01]  d Ewald  =-0.6819677E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.819682  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.420994 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5280: real time    0.5961
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4641.47       4581.84

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   18.2368: real time   18.4849


--------------------------------------- Iteration   2465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0619
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.8345: real time    3.8349
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9606: real time    3.9864

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1557926E-01  (-0.8791585E-02)
 number of electron     896.0000382 magnetization 
 augmentation part      199.8280656 magnetization 

  free energy =  -0.143280412438E+04  energy without entropy=  -0.143277106391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0629
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5914: real time    3.5917
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7214: real time    3.7497

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1291473E-01  (-0.1363815E-01)
 number of electron     896.0000382 magnetization 
 augmentation part      199.8267475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1560  1.9997  1.9475  1.9475  1.3655  1.3655  1.3410  1.3410  1.0932  0.8942
  0.8942  0.9532  0.7767  0.7767  0.8232  0.8232  0.7296  0.6030  0.6030  0.2181
  0.2181  0.5520  0.5520  0.4552  0.4552  0.3902  0.3902  0.3104  0.3104  0.4410
  0.4410  0.3424  0.3424  0.3915  0.3915  0.4269  0.3777  0.4039

  free energy =  -0.143281703911E+04  energy without entropy=  -0.143278414461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5008: real time    3.5011
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6294: real time    3.6571

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5529898E-03  (-0.7882411E-03)
 number of electron     896.0000382 magnetization 
 augmentation part      199.8280091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1522  2.1522  1.9119  1.9119  1.3307  1.3307  1.3319  1.3319  1.2987  0.9097
  0.9097  0.9168  0.9168  0.7902  0.7902  0.7108  0.7108  0.7267  0.5033  0.5033
  0.2153  0.2153  0.5902  0.5154  0.5154  0.4303  0.4303  0.3061  0.3061  0.3687
  0.3687  0.4039  0.4039  0.4643  0.4405  0.3471  0.3471  0.3932  0.3712

  free energy =  -0.143281759210E+04  energy without entropy=  -0.143278467687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2465(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0599
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4468: real time    2.4470
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5093: real time    2.5348

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4156549E-04  (-0.9530533E-04)
 number of electron     896.0000382 magnetization 
 augmentation part      199.8280091 magnetization 

  free energy =  -0.143281763366E+04  energy without entropy=  -0.143278469433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17234.16792-17080.02791-17086.37236  -191.84664  -424.63550   -33.25386
  Hartree  2475.93098  2702.69322  2640.70395  -181.15877  -372.20915   -34.85631
  E(xc)   -3994.87899 -3994.84973 -3993.91947     1.91919     0.17784    -0.54610
  Local    2469.94200  2093.15313  2157.07952   367.27947   794.48992    68.64090
  n-local -2682.79486 -2682.79486 -2682.79486     0.00000     0.00000     0.00000
  augment  1408.92957  1408.92957  1408.92957     0.00000     0.00000     0.00000
  Kinetic 10518.71252 10517.48843 10509.70883     8.43916     4.45198    -4.03649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.95818   -11.03964   -22.29630     4.63241     2.27508    -4.05185
  in kB      -9.91531    -7.84210   -15.83836     3.29067     1.61612    -2.87826
  external pressure =      -11.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.48 kB
  Total+kin.     5.914      11.656       4.861       4.163       0.394      -3.549


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.81763366 eV

  energy  without entropy=    -1432.78469433  energy(sigma->0) =    -1432.80665388
 
 d Force =-0.2308038E-02[-0.148E+00, 0.143E+00]  d Energy =-0.2048182E-02-0.260E-03
 d Force =-0.7364858E+01[-0.953E+01,-0.520E+01]  d Ewald  =-0.7363575E+01-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.817634  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.418946 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5265: real time    0.6000
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4643.58       4581.84

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7560: real time   15.9989


--------------------------------------- Iteration   2466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0596
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8035: real time    3.8038
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9300: real time    3.9541

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2915983E-01  (-0.5073499E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.8280709 magnetization 

  free energy =  -0.143278843227E+04  energy without entropy=  -0.143275119456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0622
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6309: real time    3.6312
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7591: real time    3.7879

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9717273E-02  (-0.1042932E-01)
 number of electron     896.0000312 magnetization 
 augmentation part      199.8299078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.2240  2.2240  1.7956  1.7688  1.7688  1.3672  1.2772  1.2772  1.0711  0.8875
  0.8875  0.7236  0.7236  0.7966  0.7966  0.6673  0.6673  0.4914  0.4914  0.2023
  0.2721  0.2721  0.5579  0.5494  0.4861  0.4861  0.4613  0.4613  0.3671  0.3671
  0.3682  0.3682  0.3478  0.3478  0.4176  0.4176

  free energy =  -0.143279814954E+04  energy without entropy=  -0.143276061100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0686
    SETDIJ:  cpu time    0.0257: real time    0.0283
     EDDAV:  cpu time    3.3142: real time    3.3153
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4563: real time    3.4806

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3467740E-03  (-0.5481541E-03)
 number of electron     896.0000312 magnetization 
 augmentation part      199.8294619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2354  2.2354  1.7956  1.7739  1.7739  1.3870  1.2822  1.2822  1.0617  0.9287
  0.9287  0.7516  0.7516  0.8016  0.8016  0.6278  0.6278  0.5005  0.5005  0.6024
  0.6024  0.1981  0.2673  0.2673  0.3552  0.3552  0.4887  0.4887  0.4945  0.4298
  0.4298  0.3675  0.3675  0.3611  0.3611  0.4147  0.4147

  free energy =  -0.143279849632E+04  energy without entropy=  -0.143276129844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2466(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0608
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3135: real time    2.3137
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3838: real time    2.4019

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2766438E-04  (-0.6346661E-04)
 number of electron     896.0000312 magnetization 
 augmentation part      199.8294619 magnetization 

  free energy =  -0.143279852398E+04  energy without entropy=  -0.143276130068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.45576-17101.78616-17065.64832  -184.05555  -421.21332   -34.94782
  Hartree  2481.54452  2688.10915  2657.39362  -178.33608  -371.21932   -34.84729
  E(xc)   -3994.94973 -3994.82948 -3993.87261     1.71322     0.05822    -0.56212
  Local    2456.21502  2129.84977  2119.68427   357.32861   790.53163    69.68937
  n-local -2683.28629 -2683.28629 -2683.28629     0.00000     0.00000     0.00000
  augment  1408.77048  1408.77048  1408.77048     0.00000     0.00000     0.00000
  Kinetic 10518.56716 10517.60252 10510.63015     8.43382     4.17759    -3.17914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.22607   -11.20149   -21.96018     5.08401     2.33480    -3.84700
  in kB     -10.10560    -7.95707   -15.59959     3.61147     1.65855    -2.73274
  external pressure =      -11.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.45 kB
  Total+kin.     5.924      11.524       4.905       4.334       0.310      -3.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.79852398 eV

  energy  without entropy=    -1432.76130068  energy(sigma->0) =    -1432.78611621
 
 d Force =-0.1891617E-01[-0.165E+00, 0.127E+00]  d Energy =-0.1910968E-01 0.194E-03
 d Force =-0.7679245E+01[-0.979E+01,-0.557E+01]  d Ewald  =-0.7677893E+01-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.798524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.399837 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5328: real time    0.6024
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4642.73       4581.98

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4813: real time   15.7194


--------------------------------------- Iteration   2467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0601
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7486: real time    3.7490
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8756: real time    3.8993

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4381690E-01  (-0.4659025E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.8307329 magnetization 

  free energy =  -0.143275467942E+04  energy without entropy=  -0.143271446703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6613: real time    3.6617
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7961: real time    3.8174

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9409966E-02  (-0.1014362E-01)
 number of electron     896.0000110 magnetization 
 augmentation part      199.8329331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.2371  2.2371  1.7895  1.7736  1.7736  1.3315  1.3315  1.3660  1.0903  1.0903
  1.0871  0.8486  0.8486  0.7603  0.7603  0.7730  0.6005  0.6005  0.1946  0.5160
  0.5160  0.2759  0.2759  0.6030  0.5768  0.4550  0.4550  0.3466  0.3466  0.4357
  0.4357  0.4806  0.4806  0.3805  0.3805  0.4182  0.3800  0.3513  0.3456

  free energy =  -0.143276408938E+04  energy without entropy=  -0.143272389940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3622: real time    3.3625
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4911: real time    3.5183

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3935161E-03  (-0.5941926E-03)
 number of electron     896.0000110 magnetization 
 augmentation part      199.8326973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.1734  2.0660  2.0660  1.5695  1.4297  1.4297  1.4124  1.0849  1.0849  1.1164
  1.1164  0.7993  0.7993  0.6238  0.6238  0.6465  0.4980  0.4980  0.5739  0.2176
  0.2613  0.2613  0.3548  0.3548  0.5246  0.5246  0.4419  0.4419  0.3398  0.3398
  0.3985  0.3985  0.3712  0.3712  0.3881

  free energy =  -0.143276448290E+04  energy without entropy=  -0.143272427279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2467(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2999: real time    2.3002
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3631: real time    2.3886

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3423097E-04  (-0.7106387E-04)
 number of electron     896.0000110 magnetization 
 augmentation part      199.8326973 magnetization 

  free energy =  -0.143276451713E+04  energy without entropy=  -0.143272426604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5592: real time    0.5593
    STRESS:  cpu time    0.2058: real time    0.2058
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.12274-17121.80801-17046.21511  -176.45163  -417.87807   -36.28010
  Hartree  2487.35287  2674.88040  2672.88369  -175.62603  -370.34443   -34.64912
  E(xc)   -3994.99776 -3994.77558 -3993.79876     1.49632    -0.06430    -0.58998
  Local    2442.63667  2163.47109  2084.83366   347.72377   786.83890    70.12369
  n-local -2683.72618 -2683.72618 -2683.72618     0.00000     0.00000     0.00000
  augment  1408.63230  1408.63230  1408.63230     0.00000     0.00000     0.00000
  Kinetic 10518.40899 10517.62798 10511.45316     8.45903     3.79110    -2.20511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.44734   -11.32949   -21.56871     5.60146     2.34319    -3.60062
  in kB     -10.26278    -8.04799   -15.32151     3.97904     1.66450    -2.55773
  external pressure =      -11.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.46 kB
  Total+kin.     5.955      11.451       4.967       4.533       0.183      -2.779


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76451713 eV

  energy  without entropy=    -1432.72426604  energy(sigma->0) =    -1432.75110010
 
 d Force =-0.3363627E-01[-0.179E+00, 0.112E+00]  d Energy =-0.3400685E-01 0.371E-03
 d Force =-0.7745909E+01[-0.981E+01,-0.568E+01]  d Ewald  =-0.7744459E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.764517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.365830 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5280: real time    0.6092
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4643.44       4580.44

    ORTHCH:  cpu time    0.2616: real time    0.2617
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4703: real time   15.7170


--------------------------------------- Iteration   2468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0589
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7242: real time    3.7246
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8511: real time    3.8736

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5281441E-01  (-0.3584598E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8346146 magnetization 

  free energy =  -0.143271166849E+04  energy without entropy=  -0.143266957634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0603
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6753: real time    3.6756
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8304

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7541233E-02  (-0.8187155E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8341703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1911  2.0575  2.0429  1.5953  1.4214  1.4214  1.2387  1.2387  1.1549  1.0186
  1.0186  0.9305  0.9305  0.7679  0.7679  0.6972  0.5317  0.5317  0.6138  0.6138
  0.2588  0.2588  0.2207  0.4276  0.4276  0.3570  0.3570  0.3770  0.3770  0.4967
  0.4637  0.3942  0.3942  0.3505  0.3505  0.4010  0.4010

  free energy =  -0.143271920973E+04  energy without entropy=  -0.143267716750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0658: real time    0.1085
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    3.2919: real time    3.2922
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4518: real time    3.4960

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3184808E-03  (-0.4444858E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8340035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1981  2.0579  2.0267  1.5257  1.4622  1.4622  1.3301  1.3301  1.0848  0.9989
  0.9989  0.9635  0.9635  0.7196  0.7196  0.6935  0.6305  0.6305  0.5217  0.5217
  0.2239  0.2897  0.2897  0.5548  0.3960  0.3960  0.3266  0.3266  0.5029  0.5029
  0.3898  0.3898  0.4719  0.3515  0.3704  0.3704  0.3865  0.3865

  free energy =  -0.143271952821E+04  energy without entropy=  -0.143267744888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2468(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0569: real time    0.0826
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2011: real time    2.2014
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2853: real time    2.3118

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3346018E-04  (-0.5114709E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8340035 magnetization 

  free energy =  -0.143271956167E+04  energy without entropy=  -0.143267747492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5582: real time    0.5586
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.28273-17140.10379-17028.20306  -169.10072  -414.66155   -37.30270
  Hartree  2493.31685  2662.55175  2687.68262  -172.95762  -369.80283   -34.33608
  E(xc)   -3995.02966 -3994.69531 -3993.70172     1.26969    -0.18974    -0.62671
  Local    2429.36218  2194.53406  2052.17571   338.45689   783.66541    70.07895
  n-local -2684.09903 -2684.09903 -2684.09903     0.00000     0.00000     0.00000
  augment  1408.50224  1408.50224  1408.50224     0.00000     0.00000     0.00000
  Kinetic 10518.23508 10517.56154 10512.10880     8.53483     3.30326    -1.14028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.62654   -11.38001   -21.16592     6.20306     2.31453    -3.32683
  in kB     -10.39008    -8.08388   -15.03538     4.40639     1.64415    -2.36324
  external pressure =      -11.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.50 kB
  Total+kin.     6.001      11.465       5.020       4.774       0.026      -2.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.71956167 eV

  energy  without entropy=    -1432.67747492  energy(sigma->0) =    -1432.70553275
 
 d Force =-0.4471436E-01[-0.190E+00, 0.100E+00]  d Energy =-0.4495546E-01 0.241E-03
 d Force =-0.7557987E+01[-0.958E+01,-0.554E+01]  d Ewald  =-0.7556432E+01-0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1342


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.719562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.320874 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5303: real time    0.6778
    FEWALD:  cpu time    0.0078: real time    0.0099

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4637.67       4579.88

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3262: real time   15.7098


--------------------------------------- Iteration   2469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0615
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7624: real time    3.7628
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8885: real time    3.9154

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5876383E-01  (-0.3764279E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8333229 magnetization 

  free energy =  -0.143266076438E+04  energy without entropy=  -0.143261722752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0625
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6437: real time    3.6441
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.8010

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7223249E-02  (-0.7854773E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8334346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2179  2.2179  1.8750  1.6262  1.4849  1.4849  1.1976  1.1654  1.1654  1.0243
  1.0243  0.7621  0.7621  0.7618  0.6698  0.6698  0.5957  0.5957  0.4477  0.4477
  0.2426  0.2830  0.2830  0.3573  0.3573  0.5053  0.5053  0.3829  0.3829  0.4608
  0.3256  0.3524  0.3765  0.3765  0.4208

  free energy =  -0.143266798763E+04  energy without entropy=  -0.143262455736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.4113: real time    3.4121
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5488: real time    3.5671

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3157504E-03  (-0.4364758E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8339030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2599  2.1863  1.8886  1.6251  1.4948  1.4948  1.2612  1.1985  1.1985  0.9970
  0.9970  0.7585  0.7585  0.7974  0.7050  0.7050  0.6007  0.6007  0.6335  0.4538
  0.4538  0.3796  0.3796  0.2419  0.2809  0.2809  0.3570  0.3570  0.4341  0.4341
  0.3276  0.3621  0.3621  0.4613  0.4456  0.4015

  free energy =  -0.143266830338E+04  energy without entropy=  -0.143262481533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2469(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0644
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1497: real time    2.1499
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2239: real time    2.2421

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3001636E-04  (-0.4463609E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8339030 magnetization 

  free energy =  -0.143266833340E+04  energy without entropy=  -0.143262487490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2080: real time    0.2080
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.01889-17156.71307-17011.74202  -162.03830  -411.59111   -38.10160
  Hartree  2498.88701  2651.14027  2700.94800  -170.38280  -369.16852   -34.02284
  E(xc)   -3995.04895 -3994.59195 -3993.58901     1.03446    -0.31816    -0.67416
  Local    2416.85457  2222.85140  2022.51343   329.60539   780.57574    69.75697
  n-local -2684.34771 -2684.34771 -2684.34771     0.00000     0.00000     0.00000
  augment  1408.37730  1408.37730  1408.37730     0.00000     0.00000     0.00000
  Kinetic 10518.06099 10517.40433 10512.59760     8.66898     2.72893     0.00244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.86715   -11.51090   -20.87389     6.88773     2.22688    -3.03918
  in kB     -10.56100    -8.17686   -14.82794     4.89276     1.58189    -2.15891
  external pressure =      -11.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.47 kB
  Total+kin.     5.986      11.452       4.986       5.055      -0.173      -1.967


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.66833340 eV

  energy  without entropy=    -1432.62487490  energy(sigma->0) =    -1432.65384723
 
 d Force =-0.5088817E-01[-0.194E+00, 0.927E-01]  d Energy =-0.5122827E-01 0.340E-03
 d Force =-0.7117081E+01[-0.909E+01,-0.514E+01]  d Ewald  =-0.7115431E+01-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.668333  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.269646 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5258: real time    0.6071
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4637.67       4579.03

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3704: real time   15.6386


--------------------------------------- Iteration   2470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.7284: real time    3.7287
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8541: real time    3.8787

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6090878E-01  (-0.4879714E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8325796 magnetization 

  free energy =  -0.143260739460E+04  energy without entropy=  -0.143256225955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0259
     EDDAV:  cpu time    3.6513: real time    3.6517
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7845: real time    3.8072

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8843199E-02  (-0.9444125E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8320337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2589  2.1857  1.8801  1.5519  1.5519  1.5788  1.2987  1.2987  1.2736  1.0271
  1.0271  0.7428  0.7428  0.7982  0.7982  0.7879  0.7164  0.5315  0.5315  0.4929
  0.4929  0.6075  0.4260  0.4260  0.2446  0.2919  0.2919  0.4818  0.4818  0.4493
  0.4493  0.3347  0.3347  0.3724  0.3724  0.3303  0.3932  0.3566

  free energy =  -0.143261623780E+04  energy without entropy=  -0.143257114025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0737
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4824: real time    3.4827
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0610
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6152: real time    3.6548

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3972853E-03  (-0.5434594E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8325112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.2600  2.1747  1.8789  1.5841  1.5841  1.5781  1.2959  1.2959  1.2811  1.0429
  1.0429  0.8438  0.8438  0.8507  0.7343  0.7343  0.6209  0.6209  0.4994  0.4994
  0.6305  0.6305  0.3497  0.3497  0.4441  0.4441  0.2347  0.5162  0.3000  0.3000
  0.4732  0.4467  0.3632  0.3632  0.3157  0.4012  0.4012  0.3571  0.3571

  free energy =  -0.143261663508E+04  energy without entropy=  -0.143257148022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2470(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0627
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2653: real time    2.2657
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3367: real time    2.3567

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4060355E-04  (-0.6129352E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.8325112 magnetization 

  free energy =  -0.143261667569E+04  energy without entropy=  -0.143257164650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5542: real time    0.5545
    STRESS:  cpu time    0.1976: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.38766-17171.69186-16996.96357  -155.26671  -408.68601   -38.79219
  Hartree  2504.31651  2640.61508  2712.61940  -167.85862  -368.72640   -33.78579
  E(xc)   -3995.05180 -3994.46293 -3993.45349     0.79179    -0.44698    -0.73016
  Local    2404.97469  2248.55411  1996.12315   321.10648   777.89066    69.35512
  n-local -2684.49376 -2684.49376 -2684.49376     0.00000     0.00000     0.00000
  augment  1408.26324  1408.26324  1408.26324     0.00000     0.00000     0.00000
  Kinetic 10517.90429 10517.16557 10512.89964     8.86628     2.08402     1.20547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.10599   -11.68202   -20.63687     7.63922     2.11529    -2.74755
  in kB     -10.73066    -8.29842   -14.65957     5.42659     1.50261    -1.95174
  external pressure =      -11.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.43 kB
  Total+kin.     5.953      11.437       4.910       5.367      -0.387      -1.578


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.61667569 eV

  energy  without entropy=    -1432.57164650  energy(sigma->0) =    -1432.60166596
 
 d Force =-0.5132538E-01[-0.193E+00, 0.908E-01]  d Energy =-0.5165771E-01 0.332E-03
 d Force =-0.6432675E+01[-0.837E+01,-0.449E+01]  d Ewald  =-0.6430917E+01-0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1094


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.616676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.217988 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5287: real time    0.6194
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4637.53       4578.61

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5168: real time   15.8077


--------------------------------------- Iteration   2471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0608
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7613: real time    3.7616
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8880: real time    3.9133

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5660720E-01  (-0.6002217E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.8290793 magnetization 

  free energy =  -0.143256002788E+04  energy without entropy=  -0.143251225698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0608
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6771: real time    3.6773
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8133: real time    3.8336

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1053505E-01  (-0.1117428E-01)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8310888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.1617  2.1617  1.7152  1.7152  1.6800  1.4052  1.2683  1.2683  1.2048  1.0447
  0.8895  0.8895  0.7921  0.7921  0.5970  0.5970  0.5782  0.5782  0.5225  0.5225
  0.6111  0.2375  0.5146  0.5146  0.2601  0.4730  0.4730  0.3431  0.3431  0.3105
  0.3608  0.3608  0.3528  0.3528  0.4220  0.4220

  free energy =  -0.143257056294E+04  energy without entropy=  -0.143252283360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0600
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4321: real time    3.4324
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5682: real time    3.5862

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4953936E-03  (-0.6620530E-03)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8303178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.1646  2.1646  1.7785  1.7785  1.7082  1.3742  1.2997  1.2997  1.1581  1.1581
  0.9615  0.9615  0.7746  0.7746  0.5919  0.5919  0.6514  0.6514  0.5636  0.5636
  0.5202  0.5202  0.2273  0.4633  0.4633  0.4966  0.2727  0.3451  0.3451  0.4369
  0.4369  0.3909  0.3909  0.3322  0.3418  0.3418  0.3730

  free energy =  -0.143257105833E+04  energy without entropy=  -0.143252331637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2471(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0604
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.4142: real time    2.4145
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4836: real time    2.5017

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5622859E-04  (-0.8507574E-04)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8303178 magnetization 

  free energy =  -0.143257111456E+04  energy without entropy=  -0.143252338177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.41952-17185.10283-16983.99771  -148.75903  -405.95749   -39.51457
  Hartree  2509.93736  2630.73373  2722.89924  -165.41713  -368.44140   -33.73280
  E(xc)   -3995.03579 -3994.30863 -3993.29781     0.54803    -0.57387    -0.78594
  Local    2393.45884  2271.97321  1972.96154   312.97629   775.56076    69.18484
  n-local -2684.55809 -2684.55809 -2684.55809     0.00000     0.00000     0.00000
  augment  1408.16406  1408.16406  1408.16406     0.00000     0.00000     0.00000
  Kinetic 10517.70478 10516.82369 10513.03144     9.10225     1.39209     2.38356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.37985   -11.90634   -20.42881     8.45040     1.98009    -2.46490
  in kB     -10.92520    -8.45777   -14.51177     6.00281     1.40657    -1.75096
  external pressure =      -11.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.37 kB
  Total+kin.     5.874      11.405       4.816       5.708      -0.614      -1.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.57111456 eV

  energy  without entropy=    -1432.52338177  energy(sigma->0) =    -1432.55520363
 
 d Force =-0.4529560E-01[-0.186E+00, 0.951E-01]  d Energy =-0.4556113E-01 0.266E-03
 d Force =-0.5524888E+01[-0.743E+01,-0.362E+01]  d Ewald  =-0.5523039E+01-0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.571115  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.172427 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5259: real time    0.6429
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4635.98       4578.05

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7150: real time   15.9904


--------------------------------------- Iteration   2472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0660
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8099: real time    3.8103
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9380: real time    3.9652

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4291649E-01  (-0.5910967E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8272076 magnetization 

  free energy =  -0.143252814184E+04  energy without entropy=  -0.143247623274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0696
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6323: real time    3.6326
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0083: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.8028

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1021030E-01  (-0.1086324E-01)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8257844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.2013  2.1615  1.7945  1.7945  1.6666  1.5339  1.3404  1.3404  1.3028  1.1433
  1.0046  1.0046  0.7740  0.7740  0.5837  0.5837  0.7314  0.7314  0.5726  0.5726
  0.5381  0.5381  0.2300  0.5225  0.5225  0.4642  0.4642  0.3516  0.3516  0.2848
  0.2848  0.3731  0.3731  0.3381  0.3995  0.3995  0.4088  0.4281  0.4281

  free energy =  -0.143253835214E+04  energy without entropy=  -0.143248667575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4951: real time    3.4954
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6254: real time    3.6598

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5055650E-03  (-0.6553187E-03)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8264730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.2243  2.0158  1.6874  1.6874  1.6992  1.3510  1.3510  1.2563  0.9515  0.7904
  0.7904  0.7307  0.7307  0.6822  0.6822  0.5939  0.5939  0.5617  0.5617  0.6008
  0.5016  0.5016  0.2401  0.3433  0.3433  0.2989  0.2989  0.4548  0.4548  0.4011
  0.4011  0.3491  0.3750  0.3750  0.4371

  free energy =  -0.143253885771E+04  energy without entropy=  -0.143248719991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2472(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0697
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3562: real time    2.3565
       DOS:  cpu time    0.0019: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.4191: real time    2.4541

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.6158406E-04  (-0.8033966E-04)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8264730 magnetization 

  free energy =  -0.143253891929E+04  energy without entropy=  -0.143248725712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.12042-17197.00484-16972.97152  -142.46433  -403.40809   -40.42757
  Hartree  2514.91121  2621.70713  2731.60690  -162.99136  -367.85825   -34.08548
  E(xc)   -3995.00493 -3994.13359 -3993.12779     0.30588    -0.69901    -0.83916
  Local    2383.11212  2292.87014  1953.22202   305.09143   773.11188    69.64179
  n-local -2684.51484 -2684.51484 -2684.51484     0.00000     0.00000     0.00000
  augment  1408.07500  1408.07500  1408.07500     0.00000     0.00000     0.00000
  Kinetic 10517.45889 10516.36246 10512.98891     9.37682     0.67004     3.52246
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.71445   -12.27002   -20.35281     9.31846     1.81656    -2.18796
  in kB     -11.16289    -8.71611   -14.45779     6.61944     1.29041    -1.55423
  external pressure =      -11.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.22 kB
  Total+kin.     5.731      11.293       4.637       6.080      -0.853      -0.889


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53891929 eV

  energy  without entropy=    -1432.48725712  energy(sigma->0) =    -1432.52169857
 
 d Force =-0.3184787E-01[-0.170E+00, 0.106E+00]  d Energy =-0.3219527E-01 0.347E-03
 d Force =-0.4425724E+01[-0.632E+01,-0.254E+01]  d Ewald  =-0.4423782E+01-0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1255


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.538919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.140232 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5241: real time    0.6137
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4631.77       4580.16

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6824: real time   16.0289


--------------------------------------- Iteration   2473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0666
    SETDIJ:  cpu time    0.0274: real time    0.0275
     EDDAV:  cpu time    3.7556: real time    3.7560
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9142

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2161861E-01  (-0.5566841E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8219401 magnetization 

  free energy =  -0.143251723910E+04  energy without entropy=  -0.143246063236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0696
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6293: real time    3.6296
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    3.7930

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9629058E-02  (-0.1041294E-01)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8189586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2208  2.0241  1.7158  1.7158  1.5778  1.3417  1.3417  1.2576  1.2576  0.9221
  0.8646  0.8646  0.6046  0.6046  0.7955  0.6804  0.6804  0.5405  0.5405  0.5819
  0.5819  0.5975  0.2535  0.2535  0.5078  0.5078  0.3434  0.3434  0.5032  0.3950
  0.3950  0.3247  0.3376  0.3846  0.3846  0.4307  0.3734

  free energy =  -0.143252686816E+04  energy without entropy=  -0.143247032141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0714
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.4523: real time    3.4526
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6195

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5092905E-03  (-0.6415710E-03)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8217809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.2146  2.0306  1.6688  1.6688  1.6232  1.3399  1.3399  1.3176  1.3176  0.9333
  0.8811  0.8811  0.7926  0.5932  0.5932  0.6604  0.6604  0.5188  0.5188  0.5730
  0.5730  0.5916  0.5916  0.5352  0.5352  0.2373  0.2490  0.2890  0.3645  0.3645
  0.4004  0.4004  0.3774  0.3774  0.3455  0.4252  0.4167  0.3756

  free energy =  -0.143252737745E+04  energy without entropy=  -0.143247064048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2473(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0725
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2997: real time    2.3000
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3730: real time    2.4008

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5809275E-04  (-0.8023546E-04)
 number of electron     896.0000301 magnetization 
 augmentation part      199.8217809 magnetization 

  free energy =  -0.143252743554E+04  energy without entropy=  -0.143247073760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5707: real time    0.5710
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.47772-17207.44223-16964.00428  -136.31482  -401.02999   -41.70119
  Hartree  2519.77811  2613.64855  2738.36852  -160.35979  -367.40227   -34.74347
  E(xc)   -3994.95225 -3993.93787 -3992.93935     0.06953    -0.82359    -0.88627
  Local    2373.39680  2311.16535  1937.45498   297.12189   770.96904    70.83012
  n-local -2684.36960 -2684.36960 -2684.36960     0.00000     0.00000     0.00000
  augment  1408.01521  1408.01521  1408.01521     0.00000     0.00000     0.00000
  Kinetic 10517.11656 10515.79838 10512.79519     9.69125    -0.04143     4.55908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.12437   -12.75369   -20.31082    10.20806     1.67176    -1.94174
  in kB     -11.45408    -9.05969   -14.42796     7.25138     1.18755    -1.37933
  external pressure =      -11.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.02 kB
  Total+kin.     5.513      11.108       4.448       6.462      -1.068      -0.611


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.52743554 eV

  energy  without entropy=    -1432.47073760  energy(sigma->0) =    -1432.50853623
 
 d Force =-0.1087557E-01[-0.147E+00, 0.125E+00]  d Energy =-0.1148375E-01 0.608E-03
 d Force =-0.3173837E+01[-0.505E+01,-0.129E+01]  d Ewald  =-0.3171873E+01-0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.527436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.128748 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5268: real time    0.6043
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4630.36       4580.72

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5640: real time   15.8394


--------------------------------------- Iteration   2474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0727
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7992: real time    3.7995
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9278: real time    3.9612

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5372752E-02  (-0.6309057E-02)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8159129 magnetization 

  free energy =  -0.143253275020E+04  energy without entropy=  -0.143247012735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0738
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6101: real time    3.6104
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7394: real time    3.7782

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1031879E-01  (-0.1103083E-01)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8134166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.1472  2.0177  1.9331  1.6048  1.6048  1.4275  1.2532  1.2532  1.0294  1.0294
  0.6126  0.6126  0.7234  0.7234  0.6852  0.6852  0.6971  0.6971  0.5994  0.5994
  0.5056  0.5056  0.2514  0.3046  0.3046  0.3783  0.3783  0.3141  0.4173  0.4173
  0.3789  0.3789  0.3840  0.3840  0.3739

  free energy =  -0.143254306899E+04  energy without entropy=  -0.143248057759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0700
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5115: real time    3.5118
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6518: real time    3.6771

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5571845E-03  (-0.6808125E-03)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8154421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.1803  1.9757  1.9757  1.6438  1.5940  1.5940  1.2608  1.2608  1.0337  1.0337
  0.6129  0.6129  0.7685  0.7685  0.7237  0.7237  0.6827  0.6827  0.5994  0.5994
  0.4952  0.4952  0.3444  0.3444  0.2578  0.3963  0.3963  0.3157  0.3410  0.3410
  0.3728  0.3728  0.4444  0.3914  0.3914  0.3924

  free energy =  -0.143254362617E+04  energy without entropy=  -0.143248126454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2474(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0622
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3401: real time    2.3405
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4066: real time    2.4305

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4056512E-04  (-0.8799072E-04)
 number of electron     896.0000297 magnetization 
 augmentation part      199.8154421 magnetization 

  free energy =  -0.143254366674E+04  energy without entropy=  -0.143248127609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5542: real time    0.5544
    STRESS:  cpu time    0.1945: real time    0.1945
    FORCOR:  cpu time    0.0640: real time    0.0649
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.46718-17216.43807-16957.20531  -130.23249  -398.80762   -43.50882
  Hartree  2524.33411  2606.44393  2743.28847  -157.69339  -366.90820   -35.96616
  E(xc)   -3994.87744 -3993.72835 -3992.73660    -0.15521    -0.94500    -0.92527
  Local    2364.51931  2327.02158  1925.64962   289.19858   768.93095    73.20626
  n-local -2684.09286 -2684.09286 -2684.09286     0.00000     0.00000     0.00000
  augment  1407.97729  1407.97729  1407.97729     0.00000     0.00000     0.00000
  Kinetic 10516.62539 10515.12303 10512.47147    10.00132    -0.73647     5.47350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.61286   -13.32494   -20.27940    11.11881     1.53366    -1.72048
  in kB     -11.80108    -9.46548   -14.40564     7.89834     1.08945    -1.22216
  external pressure =      -11.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.79 kB
  Total+kin.     5.219      10.869       4.268       6.862      -1.264      -0.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.54366674 eV

  energy  without entropy=    -1432.48127609  energy(sigma->0) =    -1432.52286986
 
 d Force = 0.1677507E-01[-0.117E+00, 0.151E+00]  d Energy = 0.1623120E-01 0.544E-03
 d Force =-0.1815618E+01[-0.370E+01, 0.670E-01]  d Ewald  =-0.1813612E+01-0.201E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1463


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.543667  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.144979 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5201: real time    0.6432
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4630.22       4577.34

    ORTHCH:  cpu time    0.2540: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.6433: real time   16.0154


--------------------------------------- Iteration   2475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0681
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.7425: real time    3.7429
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8716: real time    3.8993

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4049408E-01  (-0.5217356E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.8089705 magnetization 

  free energy =  -0.143258412025E+04  energy without entropy=  -0.143251634407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0731
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8182

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8773676E-02  (-0.9515172E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.8082738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1500  2.0313  2.0313  1.5625  1.5217  1.5217  1.3720  1.2666  1.2666  0.8888
  0.8888  0.5727  0.5727  0.8008  0.8008  0.7133  0.7133  0.5940  0.5940  0.6757
  0.5241  0.5241  0.5066  0.5066  0.5151  0.2372  0.3661  0.3661  0.2802  0.2802
  0.3068  0.3681  0.3681  0.4275  0.4112  0.4112  0.3789  0.3690

  free energy =  -0.143259289393E+04  energy without entropy=  -0.143252525705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0718
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4082: real time    3.4086
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5400: real time    3.5756

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4787215E-03  (-0.5731199E-03)
 number of electron     896.0000310 magnetization 
 augmentation part      199.8078170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.1587  2.0100  2.0100  1.5877  1.5214  1.5214  1.4652  1.2585  1.2585  0.9526
  0.9526  0.5959  0.5959  0.8338  0.8338  0.6915  0.6915  0.6889  0.6889  0.6626
  0.5909  0.5909  0.5196  0.5196  0.5147  0.2372  0.2771  0.2771  0.3679  0.3679
  0.3107  0.3765  0.3765  0.4230  0.3694  0.3694  0.3960  0.3750  0.3750

  free energy =  -0.143259337265E+04  energy without entropy=  -0.143252558270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2475(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0778
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2534: real time    2.2536
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3257: real time    2.3585

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3914165E-04  (-0.7043022E-04)
 number of electron     896.0000310 magnetization 
 augmentation part      199.8078170 magnetization 

  free energy =  -0.143259341179E+04  energy without entropy=  -0.143252562419E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0378: real time    0.0379
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.05574-17223.98803-16952.66642  -124.13837  -396.71883   -46.01930
  Hartree  2528.30826  2599.97295  2746.58732  -154.77610  -366.24166   -37.86839
  E(xc)   -3994.77794 -3993.50439 -3992.51557    -0.36031    -1.06170    -0.94953
  Local    2356.73599  2340.52433  1917.64103   281.02472   766.82329    77.07772
  n-local -2683.71428 -2683.71428 -2683.71428     0.00000     0.00000     0.00000
  augment  1407.98042  1407.98042  1407.98042     0.00000     0.00000     0.00000
  Kinetic 10516.01134 10514.35497 10512.04840    10.28586    -1.40235     6.22543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.14343   -14.00550   -20.27058    12.03580     1.39876    -1.53407
  in kB     -12.17798    -9.94892   -14.39937     8.54973     0.99362    -1.08974
  external pressure =      -12.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.51 kB
  Total+kin.     4.876      10.557       4.092       7.276      -1.440      -0.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.59341179 eV

  energy  without entropy=    -1432.52562419  energy(sigma->0) =    -1432.57081592
 
 d Force = 0.5029705E-01[-0.816E-01, 0.182E+00]  d Energy = 0.4974505E-01 0.552E-03
 d Force =-0.4023142E+00[-0.230E+01, 0.149E+01]  d Ewald  =-0.4003150E+00-0.200E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.593412  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.194724 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5267: real time    0.6058
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4630.08       4576.36

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4821: real time   15.7760


--------------------------------------- Iteration   2476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0677
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.7802: real time    3.7805
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9104: real time    3.9393

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7786901E-01  (-0.5996137E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.8028099 magnetization 

  free energy =  -0.143267124166E+04  energy without entropy=  -0.143259908667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0725
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6419: real time    3.6422
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7813: real time    3.8089

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9301981E-02  (-0.1005107E-01)
 number of electron     896.0000237 magnetization 
 augmentation part      199.8022073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.0970  2.0970  1.9010  1.5451  1.4488  1.4488  1.2404  1.2404  1.1746  1.1746
  0.8987  0.8291  0.8291  0.7817  0.7817  0.5215  0.5215  0.5947  0.5392  0.5392
  0.4221  0.4221  0.2146  0.5029  0.4520  0.4520  0.3795  0.3795  0.2712  0.3991
  0.3991  0.3204  0.3492  0.3492  0.3940  0.3701

  free energy =  -0.143268054364E+04  energy without entropy=  -0.143260833881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0699
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4998: real time    3.5001
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6295: real time    3.6640

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4645366E-03  (-0.6710181E-03)
 number of electron     896.0000237 magnetization 
 augmentation part      199.7997283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1175  2.1175  1.8668  1.5141  1.4551  1.4551  1.3403  1.3403  1.1440  1.1440
  0.8662  0.8662  0.8857  0.8129  0.8129  0.6820  0.5393  0.5393  0.4399  0.4399
  0.5520  0.5520  0.2140  0.2643  0.2643  0.4402  0.4402  0.3761  0.3761  0.4573
  0.4573  0.3339  0.3919  0.3919  0.3537  0.3873  0.3942

  free energy =  -0.143268100818E+04  energy without entropy=  -0.143260902095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2476(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0664
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2576: real time    2.2578
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3202: real time    2.3516

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4093004E-04  (-0.8690658E-04)
 number of electron     896.0000237 magnetization 
 augmentation part      199.7997283 magnetization 

  free energy =  -0.143268104911E+04  energy without entropy=  -0.143260904422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.20645-17230.05928-16950.45817  -117.96055  -394.73755   -49.38874
  Hartree  2532.03009  2594.42452  2747.50443  -151.61630  -365.45386   -40.40412
  E(xc)   -3994.65490 -3993.27264 -3992.27971    -0.54882    -1.17290    -0.95711
  Local    2349.66586  2351.44465  1914.24747   272.48134   764.68343    82.57851
  n-local -2683.22364 -2683.22364 -2683.22364     0.00000     0.00000     0.00000
  augment  1408.02623  1408.02623  1408.02623     0.00000     0.00000     0.00000
  Kinetic 10515.22858 10513.48672 10511.51515    10.56216    -1.99536     6.78495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.76571   -14.80492   -20.29972    12.91784     1.32376    -1.38651
  in kB     -12.62002   -10.51680   -14.42007     9.17629     0.94034    -0.98492
  external pressure =      -12.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      6.17 kB
  Total+kin.     4.449      10.159       3.912       7.682      -1.554      -0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.68104911 eV

  energy  without entropy=    -1432.60904422  energy(sigma->0) =    -1432.65704748
 
 d Force = 0.8816205E-01[-0.425E-01, 0.219E+00]  d Energy = 0.8763732E-01 0.525E-03
 d Force = 0.1011953E+01[-0.908E+00, 0.293E+01]  d Ewald  = 0.1013897E+01-0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.681049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.282362 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5337: real time    0.6042
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4632.89       4576.22

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5867: real time   15.8640


--------------------------------------- Iteration   2477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0696
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7324: real time    3.7327
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8616: real time    3.8918

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1194512E+00  (-0.5662203E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.7945664 magnetization 

  free energy =  -0.143280045942E+04  energy without entropy=  -0.143272570599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0734
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6422: real time    3.6425
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7731: real time    3.8104

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8608716E-02  (-0.9439648E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.7909554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1310  2.1310  2.0614  1.5357  1.5357  1.5269  1.2700  1.2700  1.1738  1.1738
  0.9733  0.9733  0.8406  0.7512  0.7512  0.7740  0.7740  0.5276  0.5276  0.6530
  0.4673  0.4673  0.2181  0.4559  0.4559  0.3729  0.3729  0.2734  0.4821  0.4154
  0.4154  0.3499  0.3499  0.3815  0.3815  0.3369  0.4098  0.3935  0.3512

  free energy =  -0.143280906813E+04  energy without entropy=  -0.143273449567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0716
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4370: real time    3.4373
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5762: real time    3.6030

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4172136E-03  (-0.5970415E-03)
 number of electron     896.0000115 magnetization 
 augmentation part      199.7915459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.0952  1.8294  1.8294  1.7028  1.4340  1.4340  1.0607  1.0607  0.8829  0.8829
  0.9924  0.9924  0.9063  0.8319  0.8319  0.5746  0.5746  0.4989  0.4989  0.5312
  0.5312  0.5423  0.2330  0.2382  0.3525  0.3525  0.2802  0.3960  0.3960  0.4483
  0.3702  0.3702  0.4031  0.3397  0.3629

  free energy =  -0.143280948535E+04  energy without entropy=  -0.143273495871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2477(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3597: real time    2.3600
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4236: real time    2.4569

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4606436E-04  (-0.8448900E-04)
 number of electron     896.0000115 magnetization 
 augmentation part      199.7915459 magnetization 

  free energy =  -0.143280953141E+04  energy without entropy=  -0.143273489998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.88224-17234.59413-16950.62596  -111.64177  -392.83648   -53.75653
  Hartree  2535.31112  2589.49175  2746.63150  -148.03512  -364.35470   -43.84434
  E(xc)   -3994.51214 -3993.04547 -3992.04187    -0.70223    -1.27833    -0.94861
  Local    2343.46266  2360.03356  1914.84290   263.38887   762.24028    90.10099
  n-local -2682.63586 -2682.63586 -2682.63586     0.00000     0.00000     0.00000
  augment  1408.09469  1408.09469  1408.09469     0.00000     0.00000     0.00000
  Kinetic 10514.29531 10512.56031 10510.93394    10.76503    -2.51426     7.17132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.49793   -15.72662   -20.43213    13.77478     1.25651    -1.27718
  in kB     -13.14016   -11.17154   -14.51413     9.78503     0.89257    -0.90725
  external pressure =      -12.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.76 kB
  Total+kin.     3.928       9.671       3.680       8.095      -1.637      -0.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.80953141 eV

  energy  without entropy=    -1432.73489998  energy(sigma->0) =    -1432.78465427
 
 d Force = 0.1287628E+00[-0.863E-03, 0.258E+00]  d Energy = 0.1284823E+00 0.280E-03
 d Force = 0.2376639E+01[ 0.423E+00, 0.433E+01]  d Ewald  = 0.2378492E+01-0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.809531  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.410844 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5358: real time    0.6111
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4634.44       4571.86

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5993: real time   15.8866


--------------------------------------- Iteration   2478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0695
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7041: real time    3.7044
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8350: real time    3.8646

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1603989E+00  (-0.5468798E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7855567 magnetization 

  free energy =  -0.143296988422E+04  energy without entropy=  -0.143289474652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0732
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6593: real time    3.6596
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7984: real time    3.8265

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9218346E-02  (-0.1002506E-01)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7804855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0230  2.0230  1.8565  1.5042  1.5042  1.5420  1.1422  1.1422  1.1854  0.9481
  0.9481  1.0853  0.8161  0.8161  0.8425  0.5688  0.5688  0.6530  0.5950  0.5950
  0.5162  0.5162  0.3498  0.3498  0.5009  0.4241  0.4241  0.2508  0.2720  0.2720
  0.3740  0.3740  0.3968  0.3912  0.3912  0.3376  0.3423

  free energy =  -0.143297910257E+04  energy without entropy=  -0.143290376047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0688
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4590: real time    3.4593
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5985: real time    3.6234

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5215213E-03  (-0.6520197E-03)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7834650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.1002  1.9051  1.9051  1.6261  1.5785  1.5785  1.1746  1.1746  1.1881  0.9489
  0.9489  1.0430  0.8000  0.8000  0.8388  0.6841  0.6841  0.6475  0.5360  0.5360
  0.5116  0.5116  0.3479  0.3479  0.4771  0.4771  0.2465  0.3763  0.3763  0.4814
  0.3167  0.3167  0.2966  0.4081  0.4081  0.3999  0.3362  0.3418

  free energy =  -0.143297962409E+04  energy without entropy=  -0.143290436747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2478(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3023: real time    2.3031
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3743: real time    2.4008

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4839319E-04  (-0.8683972E-04)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7834650 magnetization 

  free energy =  -0.143297967248E+04  energy without entropy=  -0.143290437298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.04411-17237.51789-16953.18327  -105.14446  -390.99012   -59.23658
  Hartree  2538.53993  2585.78811  2744.21069  -144.19940  -363.10894   -48.31365
  E(xc)   -3994.35444 -3992.82236 -3991.80312    -0.83114    -1.37460    -0.92642
  Local    2337.76338  2365.77948  1919.37186   253.79508   759.66383    99.85890
  n-local -2681.96797 -2681.96797 -2681.96797     0.00000     0.00000     0.00000
  augment  1408.19611  1408.19611  1408.19611     0.00000     0.00000     0.00000
  Kinetic 10513.21633 10511.52736 10510.31790    10.93023    -2.94269     7.39127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.28224   -16.64864   -20.48927    14.55031     1.24747    -1.22648
  in kB     -13.69730   -11.82650   -14.55472    10.33593     0.88615    -0.87124
  external pressure =      -13.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      5.35 kB
  Total+kin.     3.357       9.175       3.524       8.482      -1.651      -0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.97967248 eV

  energy  without entropy=    -1432.90437298  energy(sigma->0) =    -1432.95457265
 
 d Force = 0.1701800E+00[ 0.407E-01, 0.300E+00]  d Energy = 0.1701411E+00 0.389E-04
 d Force = 0.3641222E+01[ 0.164E+01, 0.564E+01]  d Ewald  = 0.3642937E+01-0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.979672  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.580985 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5348: real time    0.6171
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4634.86       4574.39

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5707: real time   15.8397


--------------------------------------- Iteration   2479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7917: real time    3.7922
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9215: real time    3.9557

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2015486E+00  (-0.4844427E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7786063 magnetization 

  free energy =  -0.143318117267E+04  energy without entropy=  -0.143310685558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0727
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6418: real time    3.6421
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7746: real time    3.8107

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8330459E-02  (-0.9159940E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7725016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  1.9619  1.9619  1.8353  1.8353  1.4707  1.4707  1.2389  1.2389  0.9774  0.9774
  0.9837  0.9837  0.8175  0.8175  0.4759  0.4759  0.6921  0.5720  0.5720  0.5945
  0.5408  0.5408  0.2519  0.3692  0.3692  0.2799  0.3355  0.3355  0.4186  0.4186
  0.4121  0.4121  0.3597  0.3597  0.3667

  free energy =  -0.143318950313E+04  energy without entropy=  -0.143311537437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0650
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4663: real time    3.4667
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6041: real time    3.6261

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3826286E-03  (-0.6128204E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7738645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  1.9686  1.9686  1.8365  1.8365  1.4797  1.4797  1.2372  1.2372  0.9775  0.9775
  0.9820  0.9820  0.8498  0.8498  0.7386  0.4883  0.4883  0.6029  0.6029  0.5212
  0.5212  0.5325  0.2348  0.3852  0.3852  0.4583  0.4583  0.2714  0.3243  0.3243
  0.3745  0.3745  0.4152  0.4152  0.3669  0.3721

  free energy =  -0.143318988576E+04  energy without entropy=  -0.143311554748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2479(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3395: real time    2.3398
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4032: real time    2.4370

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5492642E-05  (-0.8117195E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7738645 magnetization 

  free energy =  -0.143318989125E+04  energy without entropy=  -0.143311576424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.65478-17238.74550-16958.10912   -98.45333  -389.17604   -65.91532
  Hartree  2541.09063  2582.85721  2739.54610  -139.88435  -361.58054   -53.45533
  E(xc)   -3994.17957 -3992.61838 -3991.57000    -0.92415    -1.46210    -0.89138
  Local    2333.10025  2368.90409  1928.34620   243.48971   756.77559   111.53035
  n-local -2681.28895 -2681.28895 -2681.28895     0.00000     0.00000     0.00000
  augment  1408.32136  1408.32136  1408.32136     0.00000     0.00000     0.00000
  Kinetic 10512.05561 10510.51042 10509.70797    11.02468    -3.25074     7.47455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.18692   -17.69123   -20.67792    15.25256     1.30616    -1.25713
  in kB     -14.33995   -12.56711   -14.68873    10.83478     0.92784    -0.89302
  external pressure =      -13.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.86 kB
  Total+kin.     2.689       8.583       3.295       8.856      -1.586      -0.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.18989125 eV

  energy  without entropy=    -1433.11576424  energy(sigma->0) =    -1433.16518225
 
 d Force = 0.2102429E+00[ 0.805E-01, 0.340E+00]  d Energy = 0.2102188E+00 0.242E-04
 d Force = 0.4762288E+01[ 0.272E+01, 0.681E+01]  d Ewald  = 0.4763824E+01-0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.189891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.791204 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5393: real time    0.6070
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4632.05       4577.20

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6653: real time   15.9373


--------------------------------------- Iteration   2480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6788: real time    3.6791
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8093: real time    3.8400

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2378675E+00  (-0.4842185E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7701178 magnetization 

  free energy =  -0.143342775322E+04  energy without entropy=  -0.143335564916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6652: real time    3.6655
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7968: real time    3.8317

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8397977E-02  (-0.9227424E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7641066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.0176  2.0176  1.7711  1.7711  1.5571  1.5571  1.2312  1.2312  1.0164  1.0164
  1.0294  1.0294  0.8604  0.8604  0.5191  0.5191  0.7395  0.7395  0.5202  0.5202
  0.5947  0.5947  0.5478  0.5478  0.2422  0.2561  0.3805  0.3805  0.3501  0.3501
  0.4439  0.4439  0.3242  0.4149  0.4149  0.3992  0.3724  0.3803

  free energy =  -0.143343615120E+04  energy without entropy=  -0.143336480843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5299: real time    3.5302
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6697: real time    3.6955

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3553988E-03  (-0.6201694E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7655044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.0335  2.0335  1.9153  1.7090  1.7090  1.4890  1.2307  1.2307  1.0349  1.0349
  0.9797  0.9797  0.8521  0.8521  0.8297  0.6024  0.6024  0.5948  0.5948  0.6634
  0.4764  0.4764  0.5955  0.5298  0.5298  0.2464  0.3811  0.3811  0.3213  0.3213
  0.3783  0.3783  0.3170  0.3170  0.4129  0.4129  0.3993  0.3792  0.3584

  free energy =  -0.143343650660E+04  energy without entropy=  -0.143336450431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2480(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0712
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2929: real time    2.2932
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3569: real time    2.3923

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2425877E-04  (-0.7890698E-04)
 number of electron     895.9999888 magnetization 
 augmentation part      199.7655044 magnetization 

  free energy =  -0.143343653085E+04  energy without entropy=  -0.143336482225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5589: real time    0.5614
    STRESS:  cpu time    0.2008: real time    0.2009
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.67715-17238.19242-16965.34721   -91.57434  -387.37782   -73.84546
  Hartree  2543.85107  2581.01548  2733.77287  -135.35072  -359.82833   -59.61884
  E(xc)   -3993.99861 -3992.43834 -3991.34838    -0.98170    -1.53907    -0.84355
  Local    2328.71824  2369.29007  1940.73925   232.68411   753.58743   125.53585
  n-local -2680.59016 -2680.59016 -2680.59016     0.00000     0.00000     0.00000
  augment  1408.45979  1408.45979  1408.45979     0.00000     0.00000     0.00000
  Kinetic 10510.82751 10509.44061 10509.08937    11.05519    -3.45487     7.44541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.04080   -18.64645   -20.85595    15.83253     1.38733    -1.32660
  in kB     -14.94650   -13.24566   -14.81520    11.24677     0.98550    -0.94236
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.39 kB
  Total+kin.     2.050       8.040       3.092       9.188      -1.472      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.43653085 eV

  energy  without entropy=    -1433.36482225  energy(sigma->0) =    -1433.41262799
 
 d Force = 0.2467492E+00[ 0.116E+00, 0.378E+00]  d Energy = 0.2466396E+00 0.110E-03
 d Force = 0.5705925E+01[ 0.361E+01, 0.781E+01]  d Ewald  = 0.5707228E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.436531  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.037843 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5454: real time    0.6091
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4634.30       4578.05

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6141: real time   15.8859


--------------------------------------- Iteration   2481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0671
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7765: real time    3.7769
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9069: real time    3.9329

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2681943E+00  (-0.5223376E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7599384 magnetization 

  free energy =  -0.143370470090E+04  energy without entropy=  -0.143363609610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0699
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6886: real time    3.6889
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8193: real time    3.8533

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8803966E-02  (-0.9662983E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7536777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.0373  2.0373  1.9253  1.6729  1.6729  1.1874  1.1874  1.1464  1.1464  1.0032
  0.8708  0.8708  0.7556  0.7556  0.6548  0.6548  0.5129  0.5129  0.6298  0.4769
  0.4769  0.5113  0.5113  0.2371  0.3901  0.3901  0.4086  0.4086  0.2796  0.3787
  0.3787  0.4267  0.3957  0.3358  0.3515  0.3515

  free energy =  -0.143371350487E+04  energy without entropy=  -0.143364484142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0690
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4508: real time    3.4511
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5814: real time    3.6159

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3768447E-03  (-0.5972714E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7549693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.0752  2.0752  1.9951  1.6776  1.6776  1.2245  1.2245  1.1388  1.1388  1.0293
  0.9237  0.9237  0.7691  0.7691  0.5771  0.5771  0.6398  0.6398  0.6265  0.2464
  0.2464  0.4112  0.4112  0.4699  0.4699  0.5185  0.5185  0.3880  0.3880  0.3276
  0.3276  0.3294  0.4131  0.4131  0.3740  0.3740  0.3742

  free energy =  -0.143371388171E+04  energy without entropy=  -0.143364504479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2481(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0807
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3040: real time    2.3042
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3686: real time    2.4130

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3824930E-04  (-0.7165588E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7549693 magnetization 

  free energy =  -0.143371391996E+04  energy without entropy=  -0.143364515928E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.07284-17235.78641-16974.79860   -84.53454  -385.58590   -83.04368
  Hartree  2545.97850  2579.97585  2726.12173  -130.31254  -357.67812   -66.58765
  E(xc)   -3993.81569 -3992.28388 -3991.13845    -1.00762    -1.60087    -0.78705
  Local    2325.21045  2366.93876  1957.05898   221.09240   749.91159   141.59207
  n-local -2679.93192 -2679.93192 -2679.93192     0.00000     0.00000     0.00000
  augment  1408.60499  1408.60499  1408.60499     0.00000     0.00000     0.00000
  Kinetic 10509.65112 10508.39058 10508.51856    11.01313    -3.56967     7.34453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.00688   -19.72352   -21.19619    16.25083     1.47703    -1.48179
  in kB     -15.63277   -14.01076   -15.05689    11.54391     1.04922    -1.05260
  external pressure =      -14.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.84 kB
  Total+kin.     1.326       7.398       2.790       9.451      -1.318      -0.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.71391996 eV

  energy  without entropy=    -1433.64515928  energy(sigma->0) =    -1433.69099973
 
 d Force = 0.2774723E+00[ 0.145E+00, 0.410E+00]  d Energy = 0.2773891E+00 0.832E-04
 d Force = 0.6440208E+01[ 0.428E+01, 0.860E+01]  d Ewald  = 0.6441235E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.713920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.315233 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5426: real time    0.6037
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4636.41       4579.88

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6493: real time   15.9284


--------------------------------------- Iteration   2482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0680
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7534: real time    3.7537
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8862: real time    3.9130

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2915205E+00  (-0.5554177E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7521377 magnetization 

  free energy =  -0.143400540226E+04  energy without entropy=  -0.143393876630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0710
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6197: real time    3.6200
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7599: real time    3.7872

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9269476E-02  (-0.1001329E-01)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7470921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.1275  2.1275  1.8665  1.7007  1.7007  1.2485  1.2485  1.1541  1.1541  1.0450
  1.0450  1.0143  0.8003  0.8003  0.6182  0.6182  0.6663  0.6663  0.4620  0.4620
  0.4973  0.4973  0.5729  0.5729  0.2360  0.3771  0.3771  0.5185  0.2780  0.3391
  0.3391  0.3311  0.3311  0.3717  0.3717  0.4428  0.4428  0.3853  0.3853

  free energy =  -0.143401467174E+04  energy without entropy=  -0.143394814889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4244: real time    3.4247
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5557: real time    3.5866

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4473109E-03  (-0.5904373E-03)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7468053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.2530  1.9187  1.9187  1.7459  1.2876  1.2876  1.1336  1.1336  0.9817  0.9817
  0.9176  0.8494  0.8494  0.6330  0.6330  0.7017  0.5285  0.5285  0.5890  0.5890
  0.2207  0.4125  0.4125  0.4485  0.4485  0.3639  0.3639  0.3263  0.3263  0.3084
  0.3624  0.3624  0.3588  0.3588  0.3686

  free energy =  -0.143401511905E+04  energy without entropy=  -0.143394864648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2482(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0708
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3338: real time    2.3340
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3978: real time    2.4321

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4997547E-04  (-0.7888260E-04)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7468053 magnetization 

  free energy =  -0.143401516902E+04  energy without entropy=  -0.143394861435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.80190-17231.47737-16986.32915   -77.37808  -383.79678   -93.49212
  Hartree  2548.07720  2580.10102  2717.05412  -124.98621  -355.19381   -74.45097
  E(xc)   -3993.63128 -3992.16023 -3990.94315    -0.99972    -1.64607    -0.72405
  Local    2322.04781  2361.60923  1976.84081   208.98249   745.78198   159.79672
  n-local -2679.35153 -2679.35153 -2679.35153     0.00000     0.00000     0.00000
  augment  1408.75952  1408.75952  1408.75952     0.00000     0.00000     0.00000
  Kinetic 10508.53862 10507.37427 10507.97648    10.89832    -3.60870     7.18713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.99304   -20.77657   -21.62438    16.51679     1.53660    -1.68329
  in kB     -16.33329   -14.75881   -15.36105    11.73284     1.09154    -1.19574
  external pressure =      -15.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.26 kB
  Total+kin.     0.585       6.757       2.438       9.654      -1.153      -0.699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.01516902 eV

  energy  without entropy=    -1433.94861435  energy(sigma->0) =    -1433.99298413
 
 d Force = 0.3012993E+00[ 0.167E+00, 0.436E+00]  d Energy = 0.3012491E+00 0.502E-04
 d Force = 0.6950092E+01[ 0.474E+01, 0.916E+01]  d Ewald  = 0.6950823E+01-0.731E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.015169  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.616482 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5432: real time    0.6882
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4633.88       4580.30

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5864: real time   15.9325


--------------------------------------- Iteration   2483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0696
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7448: real time    3.7451
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8763: real time    3.9053

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3070506E+00  (-0.5454293E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7442703 magnetization 

  free energy =  -0.143432216967E+04  energy without entropy=  -0.143425610425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6209: real time    3.6213
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7873

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8938098E-02  (-0.9658664E-02)
 number of electron     895.9999809 magnetization 
 augmentation part      199.7385221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.2037  1.9834  1.8618  1.6412  1.6412  1.3004  1.1819  1.1819  1.0151  1.0151
  0.9071  0.9071  0.8177  0.8177  0.6511  0.6511  0.6763  0.6763  0.5607  0.5607
  0.4330  0.4330  0.2303  0.3791  0.3791  0.3228  0.3228  0.3357  0.3357  0.4533
  0.4333  0.4333  0.3902  0.3902  0.4018  0.3449  0.3700

  free energy =  -0.143433110776E+04  energy without entropy=  -0.143426513320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4334: real time    3.4337
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5637: real time    3.5960

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3942965E-03  (-0.5747596E-03)
 number of electron     895.9999809 magnetization 
 augmentation part      199.7396768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.1928  2.0050  1.8167  1.6838  1.6838  1.2654  1.2189  1.2189  0.9897  0.9897
  0.9663  0.9663  0.8425  0.8425  0.6496  0.6496  0.4757  0.4757  0.6968  0.6968
  0.5492  0.5492  0.3796  0.3796  0.2885  0.2885  0.3276  0.3276  0.3500  0.3500
  0.4451  0.4451  0.3444  0.4368  0.3927  0.3927  0.3785  0.3866

  free energy =  -0.143433150206E+04  energy without entropy=  -0.143426561948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2483(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2647: real time    2.2649
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3285: real time    2.3639

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3675336E-04  (-0.6765980E-04)
 number of electron     895.9999809 magnetization 
 augmentation part      199.7396768 magnetization 

  free energy =  -0.143433153881E+04  energy without entropy=  -0.143426567519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.81985-17225.24431-16999.77255   -70.16204  -382.01436  -105.13773
  Hartree  2549.60362  2581.82910  2707.05550  -119.29747  -352.41909   -82.93444
  E(xc)   -3993.44339 -3992.06079 -3990.75695    -0.95877    -1.67235    -0.65593
  Local    2319.84385  2352.92619  1999.51398   196.30546   741.25955   179.77250
  n-local -2678.87731 -2678.87731 -2678.87731     0.00000     0.00000     0.00000
  augment  1408.93885  1408.93885  1408.93885     0.00000     0.00000     0.00000
  Kinetic 10507.54782 10506.40968 10507.48264    10.70619    -3.59155     6.98642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.83789   -21.71006   -22.04732    16.59336     1.56219    -1.96918
  in kB     -16.93344   -15.42192   -15.66149    11.78723     1.10971    -1.39882
  external pressure =      -16.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.74 kB
  Total+kin.    -0.054       6.184       2.099       9.772      -0.980      -0.998


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.33153881 eV

  energy  without entropy=    -1434.26567519  energy(sigma->0) =    -1434.30958427
 
 d Force = 0.3166807E+00[ 0.180E+00, 0.454E+00]  d Energy = 0.3163698E+00 0.311E-03
 d Force = 0.7227653E+01[ 0.496E+01, 0.950E+01]  d Ewald  = 0.7228088E+01-0.435E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.331539  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.932851 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5398: real time    0.6099
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4635.14       4581.28

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4994: real time   15.7790


--------------------------------------- Iteration   2484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0703
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7473: real time    3.7476
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8772: real time    3.9077

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3135107E+00  (-0.5200900E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7413810 magnetization 

  free energy =  -0.143464501271E+04  energy without entropy=  -0.143457760413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0710
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6481: real time    3.6485
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8144

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8576284E-02  (-0.9392182E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7332208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.2462  2.0386  1.7334  1.7334  1.4344  1.4344  1.1663  1.1663  0.9504  0.9504
  0.7456  0.7456  0.7572  0.6735  0.6735  0.5189  0.5189  0.5706  0.5706  0.4470
  0.4470  0.2137  0.4122  0.4122  0.5026  0.3376  0.3376  0.3926  0.3926  0.3968
  0.3968  0.3232  0.3483  0.3483  0.3843

  free energy =  -0.143465358900E+04  energy without entropy=  -0.143458627249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0693
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5114: real time    3.5117
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6497: real time    3.6763

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3896379E-03  (-0.5766303E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7338155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  2.2648  2.0592  1.7354  1.7354  1.4358  1.4358  1.2182  1.2182  0.9326  0.9326
  0.7912  0.7912  0.7413  0.6689  0.6689  0.5547  0.5547  0.6220  0.6220  0.4716
  0.4716  0.4159  0.4159  0.4566  0.4566  0.2449  0.2449  0.4036  0.4036  0.3682
  0.3682  0.3258  0.3258  0.3300  0.3465  0.3465

  free energy =  -0.143465397864E+04  energy without entropy=  -0.143458657704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2484(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0838
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3462: real time    2.3470
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4253: real time    2.4577

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.1075772E-05  (-0.7354510E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7338155 magnetization 

  free energy =  -0.143465397756E+04  energy without entropy=  -0.143458670480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.07542-17217.10370-17014.93339   -62.95412  -380.24696  -117.89441
  Hartree  2551.59875  2583.89037  2695.76724  -113.41225  -349.27260   -92.34902
  E(xc)   -3993.26768 -3991.99748 -3990.58787    -0.88824    -1.67999    -0.57988
  Local    2317.40813  2342.19424  2025.22652   183.29946   736.18522   201.82734
  n-local -2678.52253 -2678.52253 -2678.52253     0.00000     0.00000     0.00000
  augment  1409.11262  1409.11262  1409.11262     0.00000     0.00000     0.00000
  Kinetic 10506.69423 10505.51343 10506.99644    10.42339    -3.52646     6.73659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.68339   -22.54453   -22.57245    16.46824     1.45922    -2.25939
  in kB     -17.53405   -16.01469   -16.03452    11.69835     1.03657    -1.60497
  external pressure =      -16.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.22 kB
  Total+kin.    -0.690       5.664       1.695       9.793      -0.867      -1.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.65397756 eV

  energy  without entropy=    -1434.58670480  energy(sigma->0) =    -1434.63155331
 
 d Force = 0.3225948E+00[ 0.183E+00, 0.462E+00]  d Energy = 0.3224387E+00 0.156E-03
 d Force = 0.7275685E+01[ 0.496E+01, 0.960E+01]  d Ewald  = 0.7275800E+01-0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.653978  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.255290 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5179: real time    0.5944
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4634.58       4582.27

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6761: real time   15.9490


--------------------------------------- Iteration   2485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7152: real time    3.7156
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8486: real time    3.8761

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3099268E+00  (-0.5113061E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7354192 magnetization 

  free energy =  -0.143496390540E+04  energy without entropy=  -0.143489279937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0690
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6089: real time    3.6092
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7415: real time    3.7745

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8780513E-02  (-0.9486299E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7288605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.2484  2.1716  1.7177  1.7177  1.5016  1.5016  1.2304  1.2304  0.9280  0.9280
  0.8410  0.8410  0.7328  0.7328  0.7684  0.7684  0.5283  0.5283  0.6107  0.4639
  0.4639  0.5092  0.5092  0.2485  0.2485  0.3856  0.3856  0.4542  0.4542  0.3696
  0.3696  0.3885  0.3885  0.3776  0.3776  0.3266  0.3434  0.3588

  free energy =  -0.143497268591E+04  energy without entropy=  -0.143490171438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4535: real time    3.4540
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5864: real time    3.6178

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4166401E-03  (-0.5652349E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7296391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.2534  2.2534  1.6889  1.6889  1.5308  1.5308  1.2175  1.2175  0.9957  0.9957
  0.9483  0.9483  0.7474  0.7474  0.7764  0.7764  0.5112  0.5112  0.4676  0.4676
  0.5575  0.5575  0.2520  0.2520  0.4000  0.4000  0.3754  0.3754  0.4985  0.4666
  0.4666  0.3765  0.3765  0.3271  0.3986  0.3461  0.3605  0.3711  0.3711

  free energy =  -0.143497310255E+04  energy without entropy=  -0.143490229706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2485(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0673
    SETDIJ:  cpu time    0.0270: real time    0.0270
     EDDAV:  cpu time    2.2410: real time    2.2412
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3086: real time    2.3381

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3699561E-04  (-0.6697186E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7296391 magnetization 

  free energy =  -0.143497313954E+04  energy without entropy=  -0.143490219385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5762: real time    0.5764
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.51159-17207.11568-17031.59465   -55.82752  -378.50796  -131.64906
  Hartree  2553.41955  2587.14881  2683.85492  -107.57060  -345.95097  -102.32839
  E(xc)   -3993.09445 -3991.95911 -3990.43087    -0.78883    -1.66349    -0.49979
  Local    2315.38951  2328.58457  2053.09636   170.30041   730.79932   225.43318
  n-local -2678.30771 -2678.30771 -2678.30771     0.00000     0.00000     0.00000
  augment  1409.29475  1409.29475  1409.29475     0.00000     0.00000     0.00000
  Kinetic 10506.00015 10504.71015 10506.54660    10.07858    -3.45063     6.44787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.44128   -23.27570   -23.17209    16.19203     1.22626    -2.59619
  in kB     -18.07242   -16.53408   -16.46048    11.50214     0.87109    -1.84423
  external pressure =      -17.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      1.73 kB
  Total+kin.    -1.256       5.199       1.243       9.752      -0.819      -1.617


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97313954 eV

  energy  without entropy=    -1434.90219385  energy(sigma->0) =    -1434.94949098
 
 d Force = 0.3191605E+00[ 0.177E+00, 0.462E+00]  d Energy = 0.3191620E+00-0.144E-05
 d Force = 0.7109521E+01[ 0.475E+01, 0.947E+01]  d Ewald  = 0.7109332E+01 0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.973140  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.574452 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5223: real time    0.5797
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4634.44       4583.67

    ORTHCH:  cpu time    0.2507: real time    0.2507
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4466: real time   15.6927


--------------------------------------- Iteration   2486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0688
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6830: real time    3.6834
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8131: real time    3.8458

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2981111E+00  (-0.5153632E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.7335899 magnetization 

  free energy =  -0.143527121369E+04  energy without entropy=  -0.143519447228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0676
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6171: real time    3.6175
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.7809

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8608584E-02  (-0.9333017E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.7262824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.3077  2.1049  2.1049  1.5292  1.5292  1.2309  1.1815  1.1815  1.0161  1.0161
  0.8052  0.8052  0.8268  0.8268  0.5637  0.5637  0.2786  0.2786  0.5178  0.5178
  0.5768  0.4223  0.4223  0.4758  0.4758  0.4227  0.4227  0.2987  0.3216  0.3216
  0.4243  0.3732  0.3732  0.3576  0.3708  0.3708

  free energy =  -0.143527982228E+04  energy without entropy=  -0.143520338311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0612
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.4652: real time    3.4656
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5973: real time    3.6242

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3600420E-03  (-0.5950119E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.7277260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.3026  2.1361  2.1361  1.5273  1.5273  1.2197  1.2197  1.1771  1.0871  1.0871
  0.8141  0.8141  0.8427  0.8427  0.5817  0.5817  0.6486  0.5615  0.5615  0.2657
  0.2657  0.4392  0.4392  0.4131  0.4131  0.3227  0.3227  0.4373  0.4373  0.3050
  0.3721  0.3721  0.4261  0.4261  0.3475  0.3751  0.3751

  free energy =  -0.143528018232E+04  energy without entropy=  -0.143520365272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2486(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0607
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2572: real time    2.2575
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3296: real time    2.3464

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3236198E-04  (-0.7378682E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.7277260 magnetization 

  free energy =  -0.143528021468E+04  energy without entropy=  -0.143520385384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.06747-17195.38494-17049.51767   -48.86064  -376.80936  -146.26541
  Hartree  2554.80575  2591.64637  2671.04407  -101.40320  -342.01638  -112.83903
  E(xc)   -3992.92224 -3991.94430 -3990.28411    -0.66545    -1.62630    -0.41562
  Local    2313.95542  2312.10744  2083.17027   156.96973   724.67949   250.46659
  n-local -2678.18634 -2678.18634 -2678.18634     0.00000     0.00000     0.00000
  augment  1409.48556  1409.48556  1409.48556     0.00000     0.00000     0.00000
  Kinetic 10505.45779 10504.04314 10506.14291     9.71621    -3.33059     6.11142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.10301   -23.86454   -23.77678    15.75665     0.89686    -2.94205
  in kB     -18.54249   -16.95237   -16.89003    11.19286     0.63709    -2.08991
  external pressure =      -17.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      1.29 kB
  Total+kin.    -1.744       4.817       0.790       9.638      -0.815      -1.936


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28021468 eV

  energy  without entropy=    -1435.20385384  energy(sigma->0) =    -1435.25476107
 
 d Force = 0.3070417E+00[ 0.163E+00, 0.452E+00]  d Energy = 0.3070751E+00-0.334E-04
 d Force = 0.6748940E+01[ 0.435E+01, 0.915E+01]  d Ewald  = 0.6748455E+01 0.485E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1373


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.280215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.881527 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5195: real time    0.5984
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4637.81       4585.36

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4426: real time   15.7081


--------------------------------------- Iteration   2487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0595
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7110: real time    3.7114
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8410: real time    3.8638

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2781374E+00  (-0.5988077E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7317540 magnetization 

  free energy =  -0.143555831967E+04  energy without entropy=  -0.143547544817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0617
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5996: real time    3.6001
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7310: real time    3.7601

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9126652E-02  (-0.9935065E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7245162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.3036  2.1345  2.1345  1.5477  1.5477  1.2741  1.2741  1.1879  1.1879  1.1722
  0.8158  0.8158  0.8261  0.8261  0.8395  0.5923  0.5923  0.6295  0.6295  0.4868
  0.4868  0.2780  0.2780  0.4213  0.4213  0.2814  0.3432  0.3432  0.4682  0.4682
  0.4208  0.4208  0.4493  0.3385  0.3385  0.3738  0.3738  0.3868  0.3868

  free energy =  -0.143556744632E+04  energy without entropy=  -0.143548453680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.3840: real time    3.3844
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5228: real time    3.5409

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3840848E-03  (-0.5812858E-03)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7247065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.1756  2.1270  2.1270  1.5576  1.5576  1.3219  1.1733  1.1733  0.9302  0.9302
  0.8134  0.8134  0.6651  0.6651  0.7132  0.7132  0.5542  0.5542  0.4385  0.4385
  0.3623  0.3623  0.2456  0.3509  0.3509  0.3168  0.3168  0.4691  0.4129  0.4129
  0.4233  0.4233  0.3614  0.3614  0.3795

  free energy =  -0.143556783041E+04  energy without entropy=  -0.143548483614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2487(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0621
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3850: real time    2.3854
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4511: real time    2.4753

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3212568E-05  (-0.8453148E-04)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7247065 magnetization 

  free energy =  -0.143556783362E+04  energy without entropy=  -0.143548474716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.2002: real time    0.2003
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.67560-17182.06438-17068.45295   -42.13033  -375.16020  -161.58893
  Hartree  2556.66466  2597.43488  2657.64143   -95.39480  -338.02733  -123.83424
  E(xc)   -3992.77292 -3991.96495 -3990.16044    -0.51903    -1.56832    -0.32306
  Local    2312.17631  2292.93045  2114.98605   143.91830   718.38738   276.77637
  n-local -2678.17251 -2678.17251 -2678.17251     0.00000     0.00000     0.00000
  augment  1409.63900  1409.63900  1409.63900     0.00000     0.00000     0.00000
  Kinetic 10504.99791 10503.43426 10505.70076     9.32031    -3.20553     5.70019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.77463   -24.39471   -24.45013    15.19446     0.42600    -3.26966
  in kB     -19.01958   -17.32898   -17.36835    10.79351     0.30261    -2.32263
  external pressure =      -17.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.84 kB
  Total+kin.    -2.227       4.456       0.290       9.471      -0.890      -2.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.56783362 eV

  energy  without entropy=    -1435.48474716  energy(sigma->0) =    -1435.54013813
 
 d Force = 0.2875983E+00[ 0.141E+00, 0.434E+00]  d Energy = 0.2876189E+00-0.206E-04
 d Force = 0.6223385E+01[ 0.379E+01, 0.865E+01]  d Ewald  = 0.6222664E+01 0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.567834  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.169146 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5255: real time    0.6086
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4636.69       4586.77

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4969: real time   15.7502


--------------------------------------- Iteration   2488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0611
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6821: real time    3.6827
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8357

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2537699E+00  (-0.5573714E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7290133 magnetization 

  free energy =  -0.143582160033E+04  energy without entropy=  -0.143573062630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0628
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6056: real time    3.6060
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7358: real time    3.7644

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8173479E-02  (-0.8937635E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7224829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1545  2.1545  2.0832  1.5849  1.5849  1.5531  1.2199  1.1219  1.1219  0.9692
  0.9692  0.8656  0.7096  0.7096  0.6668  0.6668  0.5111  0.5111  0.5583  0.5583
  0.5268  0.5268  0.3690  0.3690  0.2426  0.3513  0.3513  0.4068  0.4068  0.4364
  0.4364  0.3213  0.3213  0.3550  0.3550  0.3902  0.3902

  free energy =  -0.143582977381E+04  energy without entropy=  -0.143573958175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0710
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.4574: real time    3.4578
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6006: real time    3.6244

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3714885E-03  (-0.5203723E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7230273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1646  2.1646  2.1350  1.6566  1.6263  1.6263  1.2864  1.1145  1.1145  0.9654
  0.9654  0.8574  0.6616  0.6616  0.7738  0.7738  0.5838  0.5838  0.5218  0.5218
  0.4700  0.4700  0.3727  0.3727  0.2411  0.3509  0.3509  0.4126  0.4126  0.3130
  0.3130  0.3383  0.3383  0.4383  0.4383  0.4190  0.4190  0.3999

  free energy =  -0.143583014530E+04  energy without entropy=  -0.143573990959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2488(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0582
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2318: real time    2.2321
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2943: real time    2.3180

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2595235E-04  (-0.5743377E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7230273 magnetization 

  free energy =  -0.143583017125E+04  energy without entropy=  -0.143574000957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5647: real time    0.5648
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.26381-17167.34839-17088.14179   -35.71486  -373.56751  -177.45186
  Hartree  2557.91535  2603.54644  2644.32102   -89.35648  -333.79173  -135.02062
  E(xc)   -3992.63949 -3992.01531 -3990.06196    -0.36025    -1.49352    -0.22653
  Local    2311.02709  2272.08019  2147.42924   130.97365   711.72801   303.91008
  n-local -2678.21024 -2678.21024 -2678.21024     0.00000     0.00000     0.00000
  augment  1409.76021  1409.76021  1409.76021     0.00000     0.00000     0.00000
  Kinetic 10504.65941 10502.93173 10505.28533     8.95698    -3.04321     5.20773
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.38296   -24.88684   -25.24966    14.49905    -0.16797    -3.58120
  in kB     -19.45171   -17.67857   -17.93631    10.29952    -0.11932    -2.54394
  external pressure =      -18.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.38 kB
  Total+kin.    -2.650       4.100      -0.298       9.242      -1.037      -2.500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.83017125 eV

  energy  without entropy=    -1435.74000957  energy(sigma->0) =    -1435.80011736
 
 d Force = 0.2624949E+00[ 0.115E+00, 0.410E+00]  d Energy = 0.2623376E+00 0.157E-03
 d Force = 0.5562418E+01[ 0.311E+01, 0.801E+01]  d Ewald  = 0.5561470E+01 0.948E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.830171  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.431484 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5269: real time    0.5904
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4636.97       4587.33

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4013: real time   15.6510


--------------------------------------- Iteration   2489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0605
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.7246: real time    3.7250
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.8777

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2237190E+00  (-0.6371493E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7269565 magnetization 

  free energy =  -0.143605386429E+04  energy without entropy=  -0.143595769797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0622
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6122: real time    3.6126
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7526: real time    3.7713

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9807985E-02  (-0.1057309E-01)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7217797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1268  2.1268  2.1213  1.7212  1.7212  1.2920  1.1699  1.1699  1.1610  1.0096
  1.0096  0.7129  0.7129  0.6582  0.6582  0.5469  0.5469  0.6498  0.4698  0.4698
  0.3706  0.3706  0.2612  0.4707  0.4707  0.4485  0.4485  0.3923  0.3923  0.3177
  0.3402  0.3402  0.3535  0.3535  0.3884

  free energy =  -0.143606367227E+04  energy without entropy=  -0.143596758072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0659
    SETDIJ:  cpu time    0.0242: real time    0.0259
     EDDAV:  cpu time    3.4264: real time    3.4270
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5668: real time    3.5896

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4373251E-03  (-0.6096544E-03)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7237924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1661  2.1661  2.1234  1.7120  1.7120  1.3273  1.1710  1.1710  1.1859  1.0426
  1.0426  0.7104  0.7104  0.6356  0.6356  0.5443  0.5443  0.6438  0.4276  0.4276
  0.4848  0.4848  0.3825  0.3825  0.2550  0.4879  0.4879  0.4033  0.4033  0.3292
  0.3292  0.3198  0.4419  0.3637  0.3768  0.3962

  free energy =  -0.143606410960E+04  energy without entropy=  -0.143596777511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2489(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0588
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3140: real time    2.3143
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3806: real time    2.4008

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1867173E-04  (-0.7447562E-04)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7237924 magnetization 

  free energy =  -0.143606412827E+04  energy without entropy=  -0.143596791069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5621: real time    0.5622
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.76218-17151.47285-17108.32150   -29.69079  -372.03308  -193.67803
  Hartree  2559.39349  2610.70753  2630.47520   -83.55469  -329.17874  -146.63261
  E(xc)   -3992.50896 -3992.07954 -3989.97958    -0.18660    -1.40157    -0.13358
  Local    2309.62034  2249.11695  2180.96284   118.56558   704.61820   331.90811
  n-local -2678.30354 -2678.30354 -2678.30354     0.00000     0.00000     0.00000
  augment  1409.86748  1409.86748  1409.86748     0.00000     0.00000     0.00000
  Kinetic 10504.35365 10502.51083 10504.87512     8.64245    -2.86946     4.64543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.97120   -25.28460   -26.05546    13.77595    -0.86466    -3.89069
  in kB     -19.86957   -17.96112   -18.50871     9.78586    -0.61422    -2.76378
  external pressure =      -18.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.05 kB
  Total+kin.    -3.041       3.789      -0.889       9.018      -1.244      -2.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.06412827 eV

  energy  without entropy=    -1435.96791069  energy(sigma->0) =    -1436.03205574
 
 d Force = 0.2344781E+00[ 0.866E-01, 0.382E+00]  d Energy = 0.2339570E+00 0.521E-03
 d Force = 0.4803692E+01[ 0.235E+01, 0.726E+01]  d Ewald  = 0.4802599E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.064128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.665441 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5216: real time    0.5863
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4635.84       4585.36

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4949: real time   15.7122


--------------------------------------- Iteration   2490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0597
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6532: real time    3.6538
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8056

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1962849E+00  (-0.5424399E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.7298662 magnetization 

  free energy =  -0.143626039452E+04  energy without entropy=  -0.143616010118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6266: real time    3.6270
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0604
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    3.7819

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8702663E-02  (-0.9480626E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.7209079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.1581  2.1581  2.1393  1.7333  1.4354  1.4354  1.3475  1.3475  1.1738  1.1738
  0.8688  0.8688  0.7248  0.7248  0.6562  0.6562  0.5566  0.5566  0.6300  0.6300
  0.3674  0.3674  0.4508  0.4508  0.2510  0.2814  0.4394  0.4394  0.3870  0.3870
  0.3419  0.3419  0.3319  0.4453  0.4081  0.4081  0.4016  0.4016

  free energy =  -0.143626909718E+04  energy without entropy=  -0.143616893201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0587
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4428: real time    3.4431
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5831: real time    3.5997

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3880091E-03  (-0.5607569E-03)
 number of electron     896.0000291 magnetization 
 augmentation part      199.7237325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1706  2.1706  2.1798  1.7309  1.4637  1.4637  1.3352  1.3352  1.1469  1.1469
  0.9118  0.9118  0.8120  0.8120  0.7011  0.7011  0.6464  0.6464  0.5629  0.5629
  0.4800  0.4800  0.3739  0.3739  0.4347  0.4347  0.2648  0.2771  0.3133  0.3240
  0.3240  0.4285  0.4285  0.3883  0.3883  0.4594  0.4362  0.3707  0.3707

  free energy =  -0.143626948519E+04  energy without entropy=  -0.143616914946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2490(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0591
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2155: real time    2.2158
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2865: real time    2.3021

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2005246E-04  (-0.6472423E-04)
 number of electron     896.0000291 magnetization 
 augmentation part      199.7237325 magnetization 

  free energy =  -0.143626950524E+04  energy without entropy=  -0.143616923984E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1969: real time    0.1970
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.10193-17134.70544-17128.73055   -24.13555  -370.55291  -210.09010
  Hartree  2560.98123  2618.68467  2616.95379   -77.98922  -324.54249  -158.19420
  E(xc)   -3992.38372 -3992.14850 -3989.90621    -0.00657    -1.29830    -0.03933
  Local    2308.11104  2224.59270  2214.54316   106.74588   697.42086   360.16062
  n-local -2678.44544 -2678.44544 -2678.44544     0.00000     0.00000     0.00000
  augment  1409.96364  1409.96364  1409.96364     0.00000     0.00000     0.00000
  Kinetic 10504.09840 10502.16233 10504.48206     8.39848    -2.67386     3.98889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.40825   -25.52752   -26.77102    13.01301    -1.64670    -4.17413
  in kB     -20.18004   -18.13368   -19.01701     9.24390    -1.16975    -2.96513
  external pressure =      -19.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.38 kB
  Total+kin.    -3.304       3.564      -1.412       8.785      -1.507      -2.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.26950524 eV

  energy  without entropy=    -1436.16923984  energy(sigma->0) =    -1436.23608344
 
 d Force = 0.2059992E+00[ 0.586E-01, 0.353E+00]  d Energy = 0.2053770E+00 0.622E-03
 d Force = 0.3982837E+01[ 0.153E+01, 0.644E+01]  d Ewald  = 0.3981640E+01 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.269505  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.870818 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5215: real time    0.5783
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4640.91       4588.73

    ORTHCH:  cpu time    0.2570: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3513: real time   15.5319


--------------------------------------- Iteration   2491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0590
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7363: real time    3.7366
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.8861

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1698673E+00  (-0.5040346E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7301587 magnetization 

  free energy =  -0.143643935252E+04  energy without entropy=  -0.143633751925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0761
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6382: real time    3.6386
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7721: real time    3.8097

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8987963E-02  (-0.9647122E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7229862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.2137  2.0259  2.0259  1.5760  1.5760  1.5600  1.2877  1.2877  0.9958  0.9958
  0.9286  0.9286  0.8687  0.5217  0.5217  0.6079  0.6079  0.6499  0.6499  0.4504
  0.4504  0.2287  0.4062  0.4062  0.4822  0.4822  0.4301  0.4301  0.3812  0.3812
  0.2789  0.3100  0.3206  0.3206  0.3699  0.3699

  free energy =  -0.143644834048E+04  energy without entropy=  -0.143634683030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0612
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4588: real time    3.4592
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5882: real time    3.6158

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3178777E-03  (-0.5455955E-03)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7247302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1766  2.0464  2.0464  1.7597  1.5832  1.5832  1.3234  1.3234  1.0293  1.0293
  0.9536  0.9536  0.5554  0.5554  0.7326  0.7326  0.6427  0.6427  0.6737  0.4463
  0.4463  0.2241  0.3854  0.3854  0.4837  0.4837  0.3982  0.3982  0.2884  0.2884
  0.4317  0.4317  0.3269  0.3269  0.3645  0.3645  0.3965

  free energy =  -0.143644865836E+04  energy without entropy=  -0.143634729748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2491(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0605
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2375: real time    2.2378
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3095: real time    2.3264

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2728394E-04  (-0.6080093E-04)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7247302 magnetization 

  free energy =  -0.143644868564E+04  energy without entropy=  -0.143634740760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5602: real time    0.5606
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.22517-17117.33601-17149.11236   -19.12694  -369.11904  -226.51100
  Hartree  2562.62390  2626.96497  2603.68938   -72.73468  -319.90466  -170.04993
  E(xc)   -3992.27175 -3992.22321 -3989.84771     0.17170    -1.18604     0.05524
  Local    2306.42062  2199.23624  2247.91924    95.68943   690.24127   388.81636
  n-local -2678.58272 -2678.58272 -2678.58272     0.00000     0.00000     0.00000
  augment  1410.04210  1410.04210  1410.04210     0.00000     0.00000     0.00000
  Kinetic 10503.86783 10501.83090 10504.02830     8.21384    -2.47242     3.23807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.75667   -25.69919   -27.49525    12.21335    -2.44088    -4.45127
  in kB     -20.42753   -18.25563   -19.53147     8.67586    -1.73390    -3.16200
  external pressure =      -19.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.69 kB
  Total+kin.    -3.483       3.364      -1.937       8.538      -1.778      -3.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.44868564 eV

  energy  without entropy=    -1436.34740760  energy(sigma->0) =    -1436.41492629
 
 d Force = 0.1798224E+00[ 0.340E-01, 0.326E+00]  d Energy = 0.1791804E+00 0.642E-03
 d Force = 0.3137102E+01[ 0.690E+00, 0.558E+01]  d Ewald  = 0.3135872E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.448686  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.049998 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5216: real time    0.5860
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4642.45       4592.53

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4633: real time   15.7019


--------------------------------------- Iteration   2492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7571: real time    3.7575
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8836: real time    3.9074

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1489907E+00  (-0.4554669E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7295378 magnetization 

  free energy =  -0.143659764903E+04  energy without entropy=  -0.143649986001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0624
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6496: real time    3.6500
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8077

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8748573E-02  (-0.9481325E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7256580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2321  2.0140  1.9866  1.9866  1.5729  1.5729  1.2821  1.2821  1.1279  1.1279
  0.9911  0.9911  0.8380  0.8380  0.7161  0.7161  0.5282  0.5282  0.5065  0.5065
  0.6272  0.2295  0.3787  0.3787  0.5112  0.4420  0.4420  0.4618  0.4618  0.4176
  0.4176  0.2954  0.2954  0.3354  0.3354  0.3812  0.3812  0.3446  0.3446

  free energy =  -0.143660639760E+04  energy without entropy=  -0.143650885479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0605
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4402: real time    3.4405
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5679: real time    3.5948

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3580633E-03  (-0.5171006E-03)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7260857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.0977  2.0002  2.0002  1.6528  1.6125  1.3198  1.2762  1.2762  1.0391  1.0391
  0.9579  0.9579  0.5654  0.5654  0.6683  0.6683  0.6340  0.5433  0.5433  0.4589
  0.4589  0.4222  0.4222  0.3393  0.3393  0.2232  0.4283  0.4283  0.3883  0.3883
  0.2992  0.3207  0.3207  0.3691  0.3378

  free energy =  -0.143660675567E+04  energy without entropy=  -0.143650903706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2492(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0614
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1404: real time    2.1407
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2122: real time    2.2301

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3385950E-04  (-0.5314967E-04)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7260857 magnetization 

  free energy =  -0.143660678953E+04  energy without entropy=  -0.143650913967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2032: real time    0.2033
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.08616-17099.66566-17169.22218   -14.74251  -367.71942  -242.77087
  Hartree  2563.88635  2636.16225  2590.49985   -68.01988  -315.02728  -181.68592
  E(xc)   -3992.16207 -3992.29574 -3989.79797     0.34483    -1.06807     0.13906
  Local    2304.87789  2172.54606  2280.96791    85.73576   682.80807   417.13112
  n-local -2678.70468 -2678.70468 -2678.70468     0.00000     0.00000     0.00000
  augment  1410.10251  1410.10251  1410.10251     0.00000     0.00000     0.00000
  Kinetic 10503.63895 10501.57623 10503.57494     8.11118    -2.26906     2.43206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.07869   -25.91052   -28.21110    11.42939    -3.27576    -4.75455
  in kB     -20.65629   -18.40575   -20.03999     8.11896    -2.32696    -3.37743
  external pressure =      -19.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.99 kB
  Total+kin.    -3.620       3.110      -2.450       8.307      -2.085      -3.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.60678953 eV

  energy  without entropy=    -1436.50913967  energy(sigma->0) =    -1436.57423957
 
 d Force = 0.1587202E+00[ 0.153E-01, 0.302E+00]  d Energy = 0.1581039E+00 0.616E-03
 d Force = 0.2302401E+01[-0.128E+00, 0.473E+01]  d Ewald  = 0.2301191E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.606790  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.208102 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5317: real time    0.5936
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4644.56       4587.05

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3988: real time   15.6184


--------------------------------------- Iteration   2493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0597
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8023: real time    3.8027
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9292: real time    3.9524

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1341356E+00  (-0.4398559E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7318914 magnetization 

  free energy =  -0.143674089131E+04  energy without entropy=  -0.143665188170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0601
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6487: real time    3.6490
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8048

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8628381E-02  (-0.9359607E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7258519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1697  1.9455  1.9455  1.6649  1.5172  1.5172  1.2815  1.2815  1.1015  1.1015
  0.9506  0.9506  0.8022  0.8022  0.5636  0.5636  0.6084  0.6084  0.4962  0.4962
  0.4071  0.4071  0.2128  0.5058  0.5058  0.4571  0.4571  0.3778  0.3778  0.3996
  0.3996  0.4057  0.2922  0.3243  0.3243  0.3552  0.3383

  free energy =  -0.143674951969E+04  energy without entropy=  -0.143666051189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0614
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.3695: real time    3.3699
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4975: real time    3.5248

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3788276E-03  (-0.5388194E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7284701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.1796  1.9480  1.9480  1.5890  1.5202  1.5202  1.2806  1.2806  1.1184  1.1184
  0.9786  0.9786  0.7755  0.7755  0.7176  0.7176  0.5509  0.5509  0.6097  0.2042
  0.4439  0.4439  0.4818  0.4818  0.5298  0.3631  0.3631  0.4259  0.4259  0.4021
  0.4021  0.3843  0.3843  0.2877  0.3246  0.3246  0.3735  0.3347

  free energy =  -0.143674989852E+04  energy without entropy=  -0.143666083909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2493(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0620
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2060: real time    2.2062
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2688: real time    2.2963

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2069525E-04  (-0.5872484E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.7284701 magnetization 

  free energy =  -0.143674991921E+04  energy without entropy=  -0.143666086479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5579: real time    0.5580
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.65812-17081.99378-17188.82982   -11.06069  -366.33737  -258.70665
  Hartree  2565.39029  2645.31245  2577.82256   -63.80398  -310.33093  -193.06048
  E(xc)   -3992.05386 -3992.35451 -3989.74564     0.50804    -0.94644     0.21995
  Local    2302.92138  2145.91554  2313.11084    76.96098   675.63319   444.93950
  n-local -2678.84310 -2678.84310 -2678.84310     0.00000     0.00000     0.00000
  augment  1410.15940  1410.15940  1410.15940     0.00000     0.00000     0.00000
  Kinetic 10503.40093 10501.40148 10503.08764     8.04340    -2.08288     1.55486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.31455   -26.03400   -28.86960    10.64776    -4.06444    -5.05283
  in kB     -20.82383   -18.49346   -20.50776     7.56372    -2.88721    -3.58932
  external pressure =      -19.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.23 kB
  Total+kin.    -3.673       2.893      -2.916       8.075      -2.372      -3.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.74991921 eV

  energy  without entropy=    -1436.66086479  energy(sigma->0) =    -1436.72023440
 
 d Force = 0.1441180E+00[ 0.312E-02, 0.285E+00]  d Energy = 0.1431297E+00 0.988E-03
 d Force = 0.1508504E+01[-0.899E+00, 0.392E+01]  d Ewald  = 0.1507427E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.749919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.351232 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5297: real time    0.6199
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4641.47       4588.03

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4125: real time   15.7095


--------------------------------------- Iteration   2494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0611
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7736: real time    3.7739
       DOS:  cpu time    0.0020: real time    0.0088
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9007: real time    3.9328

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1258850E+00  (-0.4515368E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7349092 magnetization 

  free energy =  -0.143687578351E+04  energy without entropy=  -0.143679967933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6417: real time    3.6422
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7783: real time    3.7962

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8646568E-02  (-0.9275665E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7322049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.0345  2.0345  1.7355  1.7355  1.6780  1.3632  1.0491  1.0491  1.0968  1.0968
  0.8161  0.8161  0.8535  0.7472  0.5775  0.5775  0.5234  0.5234  0.2202  0.4499
  0.4499  0.4319  0.4319  0.5052  0.2612  0.3775  0.3775  0.4367  0.4367  0.3860
  0.3860  0.3248  0.3508  0.3508  0.3924

  free energy =  -0.143688443008E+04  energy without entropy=  -0.143680870083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0739: real time    0.0960
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3922: real time    3.3926
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5593: real time    3.5823

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3970884E-03  (-0.5234143E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7322116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.0643  2.0643  1.7237  1.7237  1.6661  1.3944  1.0648  1.0648  1.0880  1.0337
  0.8552  0.8552  0.8383  0.6618  0.6618  0.7383  0.5321  0.5321  0.2211  0.4459
  0.4459  0.5324  0.4432  0.4432  0.2706  0.4222  0.4222  0.3840  0.3840  0.3128
  0.3504  0.3504  0.4288  0.3859  0.3859  0.4054

  free energy =  -0.143688482717E+04  energy without entropy=  -0.143680898055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2494(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2653: real time    2.2656
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3333: real time    2.3533

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2468389E-04  (-0.6115072E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7322116 magnetization 

  free energy =  -0.143688485185E+04  energy without entropy=  -0.143680917092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.93205-17064.60650-17207.72312    -8.15687  -364.95388  -274.16417
  Hartree  2566.96153  2654.83705  2565.65473   -60.19126  -305.95536  -204.11631
  E(xc)   -3991.93418 -3992.38610 -3989.67818     0.65783    -0.82619     0.28927
  Local    2300.74513  2119.18503  2344.15758    69.57264   668.83963   471.98231
  n-local -2678.92391 -2678.92391 -2678.92391     0.00000     0.00000     0.00000
  augment  1410.24134  1410.24134  1410.24134     0.00000     0.00000     0.00000
  Kinetic 10503.13314 10501.31117 10502.53909     7.98236    -1.90984     0.64262
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.34047   -25.97341   -29.36395     9.86470    -4.80564    -5.36629
  in kB     -20.84224   -18.45042   -20.85892     7.00747    -3.41372    -3.81199
  external pressure =      -20.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.34 kB
  Total+kin.    -3.554       2.780      -3.255       7.830      -2.647      -3.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.88485185 eV

  energy  without entropy=    -1436.80917092  energy(sigma->0) =    -1436.85962488
 
 d Force = 0.1358287E+00[-0.316E-02, 0.275E+00]  d Energy = 0.1349326E+00 0.896E-03
 d Force = 0.7803449E+00[-0.160E+01, 0.316E+01]  d Ewald  = 0.7794414E+00 0.903E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.884852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.486164 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5335: real time    0.5998
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4642.73       4587.19

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5258: real time   15.7507


--------------------------------------- Iteration   2495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0591
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8117: real time    3.8121
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9380: real time    3.9619

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1222219E+00  (-0.6077893E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7397521 magnetization 

  free energy =  -0.143700704907E+04  energy without entropy=  -0.143694830631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0668
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6357: real time    3.6360
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.7981

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1022689E-01  (-0.1093289E-01)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7365360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  1.9701  1.9701  1.8411  1.8411  1.4496  1.4496  1.1278  1.1278  1.0090  1.0090
  1.0824  1.0824  0.8064  0.7228  0.6628  0.6628  0.5610  0.5610  0.6195  0.2113
  0.4627  0.4627  0.5294  0.5294  0.4348  0.4348  0.3687  0.3687  0.2773  0.4439
  0.4439  0.3123  0.3507  0.3507  0.3544  0.4013  0.4013  0.3965

  free energy =  -0.143701727596E+04  energy without entropy=  -0.143695854222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0608
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4634: real time    3.4637
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6012: real time    3.6187

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4173930E-03  (-0.6150575E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7353800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  1.9715  1.9715  1.8494  1.8494  1.5886  1.1363  1.1363  1.1926  1.0263  1.0263
  1.1113  0.9469  0.9247  0.9247  0.6631  0.6631  0.5690  0.5690  0.5904  0.5904
  0.2149  0.4517  0.4517  0.3902  0.3902  0.4697  0.4697  0.5112  0.3688  0.3688
  0.2727  0.4386  0.4386  0.3037  0.3951  0.3951  0.3418  0.3418  0.3279

  free energy =  -0.143701769336E+04  energy without entropy=  -0.143695887978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2495(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0612
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.2900: real time    2.2903
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3532: real time    2.3804

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2501166E-04  (-0.6515880E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7353800 magnetization 

  free energy =  -0.143701771837E+04  energy without entropy=  -0.143695881384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.91922-17047.76708-17225.71228    -6.10250  -363.54917  -288.99850
  Hartree  2568.20822  2664.21701  2554.75547   -57.28058  -301.57430  -214.89480
  E(xc)   -3991.81513 -3992.39996 -3989.60160     0.78542    -0.71477     0.34471
  Local    2298.71265  2093.07271  2373.11986    63.76592   662.07835   498.14311
  n-local -2678.93931 -2678.93931 -2678.93931     0.00000     0.00000     0.00000
  augment  1410.32076  1410.32076  1410.32076     0.00000     0.00000     0.00000
  Kinetic 10502.81071 10501.27037 10501.87828     7.92448    -1.72469    -0.27224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.25280   -25.85697   -29.81029     9.09274    -5.48457    -5.67772
  in kB     -20.77997   -18.36771   -21.17598     6.45910    -3.89601    -4.03321
  external pressure =      -20.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.40 kB
  Total+kin.    -3.335       2.680      -3.551       7.574      -2.903      -4.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01771837 eV

  energy  without entropy=    -1436.95881384  energy(sigma->0) =    -1436.99808352
 
 d Force = 0.1331211E+00[-0.414E-02, 0.270E+00]  d Energy = 0.1328665E+00 0.255E-03
 d Force = 0.1371723E+00[-0.221E+01, 0.248E+01]  d Ewald  = 0.1364935E+00 0.679E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.017718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.619031 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5314: real time    0.5987
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4641.47       4590.56

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5992: real time   15.8407


--------------------------------------- Iteration   2496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0588
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7597: real time    3.7600
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8868: real time    3.9094

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1239955E+00  (-0.6380845E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.7389466 magnetization 

  free energy =  -0.143714168886E+04  energy without entropy=  -0.143710049834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6332: real time    3.6335
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7713: real time    3.7921

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1089628E-01  (-0.1170116E-01)
 number of electron     895.9999870 magnetization 
 augmentation part      199.7332985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  1.9506  1.9506  2.0013  2.0013  1.3156  1.3156  1.2504  1.2504  1.2757  1.2757
  0.7772  0.7772  0.7093  0.7093  0.6482  0.6482  0.5333  0.5333  0.6283  0.4061
  0.4061  0.5558  0.3782  0.3782  0.4133  0.4133  0.2731  0.3445  0.3445  0.4455
  0.4455  0.4278  0.3812  0.3568  0.3372  0.3141

  free energy =  -0.143715258515E+04  energy without entropy=  -0.143711220143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0628
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4813: real time    3.4816
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6109: real time    3.6396

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4550606E-03  (-0.6939716E-03)
 number of electron     895.9999870 magnetization 
 augmentation part      199.7343176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.0088  2.0088  1.9583  1.9583  1.4602  1.4602  1.2509  1.2509  1.1888  1.1888
  0.8152  0.8152  0.7069  0.7069  0.7165  0.7165  0.5369  0.5369  0.5928  0.5928
  0.4394  0.4394  0.3656  0.3656  0.3796  0.3796  0.2847  0.4822  0.3401  0.3401
  0.3219  0.3918  0.3918  0.4396  0.4396  0.3509  0.3773

  free energy =  -0.143715304021E+04  energy without entropy=  -0.143711241418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2496(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.5385: real time    2.5388
       DOS:  cpu time    0.0019: real time    0.4487
    --------------------------------------------
      LOOP:  cpu time    2.6001: real time    3.0741

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.1733701E-04  (-0.9789810E-04)
 number of electron     895.9999870 magnetization 
 augmentation part      199.7343176 magnetization 

  free energy =  -0.143715305754E+04  energy without entropy=  -0.143711272297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5629: real time    0.5630
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.65359-17031.70391-17242.63182    -4.96339  -362.10395  -303.07603
  Hartree  2569.38270  2673.68964  2543.84762   -54.97087  -297.27044  -225.32242
  E(xc)   -3991.71899 -3992.42276 -3989.54311     0.88910    -0.61531     0.38927
  Local    2296.37371  2067.30688  2400.90256    59.52135   655.46482   523.28511
  n-local -2678.76263 -2678.76263 -2678.76263     0.00000     0.00000     0.00000
  augment  1410.30834  1410.30834  1410.30834     0.00000     0.00000     0.00000
  Kinetic 10502.39353 10501.22545 10501.03711     7.83437    -1.53412    -1.17128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.30841   -25.99046   -30.47340     8.31055    -6.05899    -5.89535
  in kB     -20.81947   -18.46254   -21.64703     5.90347    -4.30405    -4.18781
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.60 kB
  Total+kin.    -3.200       2.379      -3.990       7.284      -3.115      -4.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.15305754 eV

  energy  without entropy=    -1437.11272297  energy(sigma->0) =    -1437.13961268
 
 d Force = 0.1353230E+00[-0.372E-03, 0.271E+00]  d Energy = 0.1353392E+00-0.162E-04
 d Force =-0.4090086E+00[-0.272E+01, 0.191E+01]  d Ewald  =-0.4094155E+00 0.407E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.153058  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.754370 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5239: real time    0.5974
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4639.22       4590.70

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.8047: real time   16.5202


--------------------------------------- Iteration   2497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0600
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7983: real time    3.7986
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time    3.9255: real time    3.9667

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1302389E+00  (-0.6119438E-02)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7312792 magnetization 

  free energy =  -0.143728327912E+04  energy without entropy=  -0.143726115463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.5540
    SETDIJ:  cpu time    0.0251: real time    0.0273
     EDDAV:  cpu time    3.6063: real time    3.6161
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7445: real time    4.2610

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9540217E-02  (-0.1035361E-01)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7290515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.0739  2.0739  1.9066  1.9066  1.5336  1.5336  1.4348  1.2626  1.2626  1.2354
  0.9978  0.9978  0.7297  0.7297  0.6167  0.6167  0.6650  0.6650  0.6454  0.5089
  0.5089  0.4173  0.4173  0.4591  0.4591  0.5026  0.4858  0.4621  0.4275  0.4275
  0.3711  0.3711  0.2866  0.2866  0.3173  0.3422  0.3422  0.3689  0.3585

  free energy =  -0.143729281933E+04  energy without entropy=  -0.143727017861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0596
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4664: real time    3.4666
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6033: real time    3.6201

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4025906E-03  (-0.6280461E-03)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7299160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  1.9937  1.9937  1.9808  1.9808  1.4045  1.4045  1.3315  1.3315  1.0149  1.0149
  0.7736  0.7736  0.5859  0.5859  0.7073  0.7073  0.6024  0.6024  0.4832  0.4832
  0.5415  0.5415  0.3869  0.3869  0.3103  0.3103  0.2936  0.4138  0.4138  0.3186
  0.4742  0.4323  0.4323  0.3746  0.3507

  free energy =  -0.143729322192E+04  energy without entropy=  -0.143727060412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2497(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3047: real time    2.3050
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3758: real time    2.3940

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3651703E-04  (-0.7224230E-04)
 number of electron     895.9999757 magnetization 
 augmentation part      199.7299160 magnetization 

  free energy =  -0.143729325844E+04  energy without entropy=  -0.143727060161E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0404: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.19097-17016.59875-17258.34799    -4.79609  -360.59685  -316.27546
  Hartree  2570.49844  2683.06375  2533.81774   -53.49807  -293.13816  -235.38296
  E(xc)   -3991.63629 -3992.42616 -3989.47734     0.96503    -0.53098     0.41763
  Local    2293.86825  2042.44881  2426.63545    57.15051   649.04914   547.18599
  n-local -2678.47765 -2678.47765 -2678.47765     0.00000     0.00000     0.00000
  augment  1410.26965  1410.26965  1410.26965     0.00000     0.00000     0.00000
  Kinetic 10501.95281 10501.15751 10500.02410     7.70884    -1.32299    -2.01506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.34724   -26.19432   -31.18752     7.53022    -6.53985    -6.06986
  in kB     -20.84705   -18.60735   -22.15431     5.34916    -4.64563    -4.31177
  external pressure =      -20.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.83 kB
  Total+kin.    -3.039       2.006      -4.454       6.962      -3.297      -4.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.29325844 eV

  energy  without entropy=    -1437.27060161  energy(sigma->0) =    -1437.28570616
 
 d Force = 0.1403714E+00[ 0.494E-02, 0.276E+00]  d Energy = 0.1402009E+00 0.171E-03
 d Force =-0.8512348E+00[-0.313E+01, 0.143E+01]  d Ewald  =-0.8513405E+00 0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.293258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.894571 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5221: real time    0.5858
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36874.27 KBytes
  max/ min on nodes  :       4638.66       4592.39

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5834: real time   16.3153


--------------------------------------- Iteration   2498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7792: real time    3.7797
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9053: real time    3.9303

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1367795E+00  (-0.5474878E-02)
 number of electron     895.9999697 magnetization 
 augmentation part      199.7292246 magnetization 

  free energy =  -0.143743000145E+04  energy without entropy=  -0.143742287618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6377: real time    3.6380
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0404
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8283

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8981158E-02  (-0.9683792E-02)
 number of electron     895.9999697 magnetization 
 augmentation part      199.7273654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.0174  2.0174  2.0467  1.9863  1.3521  1.3521  1.4143  1.4143  1.0865  1.0865
  0.8185  0.8185  0.6428  0.6428  0.7587  0.6872  0.6872  0.6345  0.6345  0.4963
  0.4963  0.3914  0.3914  0.2680  0.3189  0.3189  0.4150  0.4150  0.4724  0.4724
  0.3208  0.3448  0.3448  0.4199  0.4199  0.4387  0.3870

  free energy =  -0.143743898261E+04  energy without entropy=  -0.143743202868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0632
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4991: real time    3.5110
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6349: real time    3.6672

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3386249E-03  (-0.5842694E-03)
 number of electron     895.9999697 magnetization 
 augmentation part      199.7259526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  1.9968  1.9968  2.0251  2.0182  1.3618  1.3618  1.4059  1.4059  1.3507  0.9577
  0.9577  0.8000  0.8000  0.6363  0.6363  0.7214  0.7214  0.6801  0.6801  0.4191
  0.4191  0.4799  0.4799  0.2654  0.3996  0.3996  0.3668  0.3668  0.4777  0.4777
  0.2932  0.3152  0.3444  0.3870  0.3870  0.4365  0.4135  0.4135

  free energy =  -0.143743932124E+04  energy without entropy=  -0.143743246534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2498(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0603
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3359: real time    2.3361
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4071: real time    2.4246

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3905396E-04  (-0.6772085E-04)
 number of electron     895.9999697 magnetization 
 augmentation part      199.7259526 magnetization 

  free energy =  -0.143743936029E+04  energy without entropy=  -0.143743241938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.60677-17002.58059-17272.75910    -5.64641  -359.00758  -328.48792
  Hartree  2571.64492  2691.86211  2524.74483   -53.04020  -289.57211  -244.66154
  E(xc)   -3991.55359 -3992.40311 -3989.40178     1.01529    -0.46217     0.42974
  Local    2291.20169  2019.14898  2450.09924    57.00652   643.23123   569.25986
  n-local -2678.04528 -2678.04528 -2678.04528     0.00000     0.00000     0.00000
  augment  1410.22918  1410.22918  1410.22918     0.00000     0.00000     0.00000
  Kinetic 10501.51272 10501.06332 10498.89416     7.51002    -1.10781    -2.79588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.24859   -26.35686   -31.87023     6.84523    -6.91844    -6.25574
  in kB     -20.77698   -18.72281   -22.63928     4.86256    -4.91457    -4.44382
  external pressure =      -20.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.00 kB
  Total+kin.    -2.771       1.642      -4.885       6.669      -3.445      -4.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.43936029 eV

  energy  without entropy=    -1437.43241938  energy(sigma->0) =    -1437.43704665
 
 d Force = 0.1464343E+00[ 0.112E-01, 0.282E+00]  d Energy = 0.1461019E+00 0.332E-03
 d Force =-0.1190949E+01[-0.344E+01, 0.106E+01]  d Ewald  =-0.1190727E+01-0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0766: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.439360  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.040673 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5264: real time    0.5906
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4635.42       4595.34

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6404: real time   15.9105


--------------------------------------- Iteration   2499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0580
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.7493: real time    3.7497
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8763: real time    3.8985

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1436574E+00  (-0.4938025E-02)
 number of electron     895.9999856 magnetization 
 augmentation part      199.7243930 magnetization 

  free energy =  -0.143758297868E+04  energy without entropy=  -0.143758833913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6573: real time    3.6576
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8129

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8138394E-02  (-0.8797792E-02)
 number of electron     895.9999856 magnetization 
 augmentation part      199.7178076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.1085  2.1085  2.0322  1.6564  1.6564  1.5439  1.5439  1.0076  1.0076  1.0073
  0.9054  0.9054  0.6241  0.6241  0.7762  0.7762  0.5952  0.5952  0.6373  0.4444
  0.4444  0.3639  0.3639  0.2865  0.3075  0.3075  0.3055  0.3433  0.3433  0.5034
  0.4580  0.4580  0.4485  0.4485  0.4183

  free energy =  -0.143759111707E+04  energy without entropy=  -0.143759664761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0948
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3816: real time    3.3819
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5119: real time    3.5727

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3271848E-03  (-0.4718935E-03)
 number of electron     895.9999856 magnetization 
 augmentation part      199.7187311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.1330  2.1330  2.0394  1.6738  1.6738  1.5437  1.5437  1.0623  1.0623  1.1193
  0.8388  0.8388  0.8815  0.8815  0.6138  0.6138  0.7185  0.5833  0.5833  0.4409
  0.4409  0.4188  0.4188  0.5071  0.5071  0.4570  0.4570  0.2796  0.2954  0.2954
  0.3345  0.3345  0.3835  0.3835  0.3819  0.3819

  free energy =  -0.143759144426E+04  energy without entropy=  -0.143759709926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2499(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2025: real time    2.2028
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2733: real time    2.2909

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1335891E-04  (-0.5178566E-04)
 number of electron     895.9999856 magnetization 
 augmentation part      199.7187311 magnetization 

  free energy =  -0.143759145761E+04  energy without entropy=  -0.143759702714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5648: real time    0.5663
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0640: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.99339-16989.72852-17285.79380    -7.54744  -357.31510  -339.61454
  Hartree  2572.59364  2700.32193  2516.08747   -53.30717  -286.06945  -253.37476
  E(xc)   -3991.48498 -3992.36330 -3989.32477     1.03568    -0.40783     0.42758
  Local    2288.62450  1997.20738  2471.77985    58.76707   637.53507   589.65324
  n-local -2677.49979 -2677.49979 -2677.49979     0.00000     0.00000     0.00000
  augment  1410.15314  1410.15314  1410.15314     0.00000     0.00000     0.00000
  Kinetic 10501.14614 10500.90543 10497.66162     7.23440    -0.89343    -3.46848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.09221   -26.63520   -32.56775     6.18254    -7.15074    -6.37696
  in kB     -20.66589   -18.92053   -23.13477     4.39182    -5.07958    -4.52993
  external pressure =      -20.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.20 kB
  Total+kin.    -2.457       1.182      -5.316       6.347      -3.529      -4.634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.59145761 eV

  energy  without entropy=    -1437.59702714  energy(sigma->0) =    -1437.59331412
 
 d Force = 0.1523353E+00[ 0.168E-01, 0.288E+00]  d Energy = 0.1520973E+00 0.238E-03
 d Force =-0.1431538E+01[-0.365E+01, 0.791E+00]  d Ewald  =-0.1430951E+01-0.586E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.591458  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.192770 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5234: real time    0.6046
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4639.08       4598.16

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3974: real time   15.7065


--------------------------------------- Iteration   2500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0848
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7158: real time    3.7162
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8900

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1473379E+00  (-0.4867939E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7132834 magnetization 

  free energy =  -0.143773878214E+04  energy without entropy=  -0.143775364012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0660
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6198: real time    3.6202
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7564: real time    3.7806

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8138984E-02  (-0.8782617E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7125584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.2193  2.0617  2.0251  1.8206  1.6201  1.4820  1.4820  1.3856  1.1021  1.1021
  0.9239  0.9239  0.8723  0.8723  0.7041  0.7041  0.7166  0.7166  0.5535  0.5535
  0.5513  0.5513  0.4193  0.4193  0.4693  0.4693  0.3653  0.3653  0.4192  0.4192
  0.3044  0.3044  0.2983  0.3188  0.3188  0.4540  0.4077  0.3638

  free energy =  -0.143774692113E+04  energy without entropy=  -0.143776180028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1572
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4677: real time    3.4701
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0126
    --------------------------------------------
      LOOP:  cpu time    3.5960: real time    3.7263

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3028345E-03  (-0.4980204E-03)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7140910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.2294  2.0838  2.0838  1.9011  1.5624  1.4639  1.4639  1.4317  0.9830  0.9830
  1.0143  1.0143  0.9754  0.9754  0.7321  0.7321  0.7310  0.7310  0.6012  0.6012
  0.4180  0.4180  0.2445  0.5182  0.5182  0.4537  0.4537  0.3684  0.3684  0.2882
  0.3071  0.3071  0.4971  0.4157  0.4157  0.3384  0.3626  0.4079  0.4346

  free energy =  -0.143774722396E+04  energy without entropy=  -0.143776205883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2500(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0757
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2353: real time    2.2356
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2978: real time    2.3389

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2293821E-04  (-0.5148744E-04)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7140910 magnetization 

  free energy =  -0.143774724690E+04  energy without entropy=  -0.143776211039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5526: real time    0.5529
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.45613-16978.06671-17297.41314   -10.51983  -355.49533  -349.56910
  Hartree  2573.40100  2708.34204  2508.79096   -54.61618  -283.10149  -261.42556
  E(xc)   -3991.39892 -3992.28228 -3989.21593     1.02951    -0.37015     0.41210
  Local    2286.31678  1976.96036  2490.77801    62.85137   632.38848   608.17086
  n-local -2676.93776 -2676.93776 -2676.93776     0.00000     0.00000     0.00000
  augment  1410.14280  1410.14280  1410.14280     0.00000     0.00000     0.00000
  Kinetic 10500.90862 10500.73050 10496.37498     6.86985    -0.69408    -4.01307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.65509   -26.74252   -33.11154     5.61472    -7.27257    -6.42477
  in kB     -20.35538   -18.99677   -23.52105     3.98846    -5.16613    -4.56389
  external pressure =      -20.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.25 kB
  Total+kin.    -1.945       0.833      -5.627       6.044      -3.574      -4.690


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.74724690 eV

  energy  without entropy=    -1437.76211039  energy(sigma->0) =    -1437.75220139
 
 d Force = 0.1560860E+00[ 0.194E-01, 0.293E+00]  d Energy = 0.1557893E+00 0.297E-03
 d Force =-0.1580345E+01[-0.378E+01, 0.618E+00]  d Ewald  =-0.1579447E+01-0.898E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.747247  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.348559 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5377: real time    0.7167
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4637.11       4595.06

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4552: real time   15.9890


--------------------------------------- Iteration   2501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0598
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7464: real time    3.7468
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8724: real time    3.8962

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1473110E+00  (-0.5432979E-02)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7137922 magnetization 

  free energy =  -0.143789453496E+04  energy without entropy=  -0.143791545493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6303: real time    3.6307
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0602
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7660: real time    3.7916

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8922682E-02  (-0.9546481E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7098849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.1669  2.0839  2.0839  1.8369  1.3226  1.3226  1.2349  1.1893  1.1893  0.9752
  0.9752  1.0297  0.8916  0.8916  0.7162  0.7162  0.6905  0.4823  0.4823  0.4619
  0.4619  0.5285  0.5285  0.3673  0.3673  0.3100  0.3100  0.2773  0.3192  0.3192
  0.3562  0.3757  0.4320  0.4320  0.4296  0.4296

  free energy =  -0.143790345764E+04  energy without entropy=  -0.143792446396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0713
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4260: real time    3.4265
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5552: real time    3.5930

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3269833E-03  (-0.5536583E-03)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7108426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.1643  2.1175  2.1175  1.8478  1.3889  1.3889  1.3330  1.1635  1.1635  1.0172
  1.0172  1.0510  0.7404  0.7404  0.8691  0.8691  0.6903  0.4962  0.4962  0.4624
  0.4624  0.5601  0.3646  0.3646  0.2982  0.2982  0.3184  0.3184  0.3148  0.4818
  0.4818  0.4567  0.4235  0.4235  0.3660  0.3660  0.3778

  free energy =  -0.143790378463E+04  energy without entropy=  -0.143792464372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2501(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3265: real time    2.3268
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3889: real time    2.4151

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1151468E-04  (-0.6722984E-04)
 number of electron     896.0000177 magnetization 
 augmentation part      199.7108426 magnetization 

  free energy =  -0.143790379614E+04  energy without entropy=  -0.143792471742E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5606: real time    0.5610
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.10821-16967.57143-17307.60918   -14.56784  -353.52259  -358.27684
  Hartree  2573.95809  2716.06537  2502.07676   -56.65712  -280.52610  -268.60611
  E(xc)   -3991.30740 -3992.17204 -3989.09422     0.99611    -0.34105     0.38029
  Local    2284.42279  1958.16363  2507.79967    68.94282   627.63706   624.45453
  n-local -2676.38050 -2676.38050 -2676.38050     0.00000     0.00000     0.00000
  augment  1410.16342  1410.16342  1410.16342     0.00000     0.00000     0.00000
  Kinetic 10500.81832 10500.54396 10495.10109     6.40945    -0.52883    -4.40743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.06497   -26.81906   -33.57445     5.12342    -7.28150    -6.45556
  in kB     -19.93618   -19.05114   -23.84988     3.63946    -5.17248    -4.58576
  external pressure =      -20.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.23 kB
  Total+kin.    -1.330       0.501      -5.873       5.742      -3.579      -4.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.90379614 eV

  energy  without entropy=    -1437.92471742  energy(sigma->0) =    -1437.91076990
 
 d Force = 0.1563789E+00[ 0.184E-01, 0.294E+00]  d Energy = 0.1565492E+00-0.170E-03
 d Force =-0.1648676E+01[-0.383E+01, 0.529E+00]  d Ewald  =-0.1647458E+01-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.903796  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.505109 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5281: real time    0.6653
    FEWALD:  cpu time    0.0094: real time    0.0115

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4636.41       4596.05

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5194: real time   15.8405


--------------------------------------- Iteration   2502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0850
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8103: real time    3.8107
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9366: real time    3.9861

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1424363E+00  (-0.6832739E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7096587 magnetization 

  free energy =  -0.143804622091E+04  energy without entropy=  -0.143806991434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0616
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6190: real time    3.6194
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7480: real time    3.7758

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1002455E-01  (-0.1069431E-01)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7038166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.1883  2.1883  1.9883  1.9883  1.5267  1.5267  1.2190  1.2190  1.1349  1.1349
  1.1306  0.7955  0.7955  0.9643  0.9643  0.8527  0.6205  0.6205  0.6801  0.4731
  0.4731  0.5831  0.4587  0.4587  0.5424  0.2597  0.3005  0.3005  0.3818  0.3818
  0.4441  0.4441  0.4579  0.3266  0.3266  0.4014  0.4014  0.3817  0.3448

  free energy =  -0.143805624546E+04  energy without entropy=  -0.143808021524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5295: real time    3.5299
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6573: real time    3.6841

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3817991E-03  (-0.6502228E-03)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7044031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.1697  2.1697  1.7891  1.7891  1.7828  1.3037  1.3037  1.2120  1.2120  0.7775
  0.7775  0.9319  0.9319  0.8357  0.8357  0.6635  0.6635  0.5103  0.5103  0.5276
  0.5276  0.4101  0.4101  0.2758  0.2758  0.2516  0.4836  0.4810  0.3930  0.3930
  0.4113  0.3389  0.3565  0.3565  0.3768

  free energy =  -0.143805662726E+04  energy without entropy=  -0.143808063712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2502(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0576
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.5650: real time    2.5652
       DOS:  cpu time    0.0020: real time    0.8242
    --------------------------------------------
      LOOP:  cpu time    2.6255: real time    3.4723

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.3586987E-04  (-0.9540357E-04)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7044031 magnetization 

  free energy =  -0.143805666313E+04  energy without entropy=  -0.143808065602E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5560: real time    0.5564
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.06555-16958.17613-17316.40056   -19.67971  -351.36622  -365.67406
  Hartree  2574.30813  2723.26301  2496.19957   -59.82164  -278.08902  -274.94813
  E(xc)   -3991.23860 -3992.06224 -3988.99215     0.92937    -0.32304     0.33536
  Local    2282.96796  1941.04756  2522.54939    77.44500   623.01188   638.47467
  n-local -2675.84656 -2675.84656 -2675.84656     0.00000     0.00000     0.00000
  augment  1410.13619  1410.13619  1410.13619     0.00000     0.00000     0.00000
  Kinetic 10500.82593 10500.26184 10493.85659     5.87631    -0.39113    -4.65415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.54399   -27.00782   -34.12900     4.74932    -7.15753    -6.46631
  in kB     -19.56610   -19.18523   -24.24382     3.37372    -5.08441    -4.59340
  external pressure =      -21.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.29 kB
  Total+kin.    -0.775       0.091      -6.177       5.468      -3.528      -4.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.05666313 eV

  energy  without entropy=    -1438.08065602  energy(sigma->0) =    -1438.06466076
 
 d Force = 0.1528160E+00[ 0.136E-01, 0.292E+00]  d Energy = 0.1528670E+00-0.510E-04
 d Force =-0.1648068E+01[-0.381E+01, 0.512E+00]  d Ewald  =-0.1646599E+01-0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1435


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.056663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.657976 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5296: real time    0.6128
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4635.42       4595.34

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.9104: real time   17.3088


--------------------------------------- Iteration   2503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0695
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7768: real time    3.7771
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9025: real time    3.9372

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1327255E+00  (-0.8150766E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6989395 magnetization 

  free energy =  -0.143818935278E+04  energy without entropy=  -0.143821274276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0596
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5878: real time    3.5881
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7224: real time    3.7417

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1080251E-01  (-0.1149398E-01)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6951267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.1820  2.0338  1.9705  1.9705  1.7561  1.4013  1.4013  1.2235  1.2235  1.0618
  1.0618  0.7733  0.7733  0.8464  0.8464  0.6118  0.6118  0.4855  0.4855  0.6419
  0.6419  0.6270  0.4283  0.4283  0.2870  0.2870  0.2685  0.4851  0.4170  0.4170
  0.3734  0.3734  0.4131  0.3311  0.3515  0.3515  0.3879

  free energy =  -0.143820015529E+04  energy without entropy=  -0.143822376296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0591
    SETDIJ:  cpu time    0.0257: real time    0.0278
     EDDAV:  cpu time    3.4422: real time    3.4528
       DOS:  cpu time    0.0021: real time    0.0196
    CHARGE:  cpu time    0.0567: real time    0.0860
    MIXING:  cpu time    0.0077: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time    3.5692: real time    3.6783

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4610659E-03  (-0.6336622E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6961127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.1962  2.1101  1.9971  1.9971  1.7420  1.4125  1.4125  1.2056  1.2056  1.1062
  1.1062  0.9049  0.9049  0.7815  0.7815  0.6004  0.6004  0.6748  0.6748  0.4881
  0.4881  0.5096  0.5096  0.2902  0.2902  0.4016  0.4016  0.4950  0.2825  0.4251
  0.4251  0.3272  0.3272  0.4073  0.4073  0.3851  0.3851  0.3824

  free energy =  -0.143820061636E+04  energy without entropy=  -0.143822419880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2503(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.2166
    SETDIJ:  cpu time    0.0251: real time    0.0315
     EDDAV:  cpu time    2.3588: real time    2.3591
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4465: real time    2.5865

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4677979E-04  (-0.6974118E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6961127 magnetization 

  free energy =  -0.143820066314E+04  energy without entropy=  -0.143822426243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5580: real time    0.5584
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.44304-16949.77868-17323.83196   -25.82697  -348.99059  -371.70833
  Hartree  2573.96825  2729.91149  2491.20340   -63.78330  -276.00502  -280.72819
  E(xc)   -3991.18922 -3991.96046 -3988.91301     0.83007    -0.31368     0.27473
  Local    2282.55251  1925.51585  2534.98430    87.98291   618.65194   650.45358
  n-local -2675.38954 -2675.38954 -2675.38954     0.00000     0.00000     0.00000
  augment  1410.06992  1410.06992  1410.06992     0.00000     0.00000     0.00000
  Kinetic 10500.96275 10500.00832 10492.73889     5.28416    -0.28942    -4.72243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.09986   -27.25459   -34.76948     4.48687    -6.94678    -6.43064
  in kB     -19.25061   -19.36052   -24.69879     3.18728    -4.93470    -4.56806
  external pressure =      -21.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.39 kB
  Total+kin.    -0.292      -0.352      -6.537       5.216      -3.453      -4.767


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20066314 eV

  energy  without entropy=    -1438.22426243  energy(sigma->0) =    -1438.20852957
 
 d Force = 0.1443917E+00[ 0.318E-02, 0.286E+00]  d Energy = 0.1440000E+00 0.392E-03
 d Force =-0.1590299E+01[-0.374E+01, 0.557E+00]  d Ewald  =-0.1588618E+01-0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.200663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.801976 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5287: real time    0.6025
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4634.16       4593.94

    ORTHCH:  cpu time    0.2595: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5738: real time   16.0277


--------------------------------------- Iteration   2504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0581
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7844: real time    3.7847
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9105: real time    3.9325

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1196911E+00  (-0.7090767E-02)
 number of electron     895.9999549 magnetization 
 augmentation part      199.6917233 magnetization 

  free energy =  -0.143832030743E+04  energy without entropy=  -0.143833975422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0608
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5954: real time    3.5957
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7322: real time    3.7518

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9867592E-02  (-0.1048511E-01)
 number of electron     895.9999549 magnetization 
 augmentation part      199.6886783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.1364  2.1319  2.1319  1.7119  1.5091  1.5091  1.1660  1.0594  1.0594  1.0470
  1.0470  0.8711  0.8711  0.7532  0.7532  0.6818  0.6663  0.6663  0.4701  0.4701
  0.5123  0.5123  0.3729  0.3729  0.3248  0.3248  0.3004  0.3004  0.4346  0.4160
  0.4160  0.3911  0.3911  0.3368  0.3521

  free energy =  -0.143833017503E+04  energy without entropy=  -0.143834970216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0587
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4407: real time    3.4410
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5702: real time    3.5952

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4117839E-03  (-0.5672232E-03)
 number of electron     895.9999549 magnetization 
 augmentation part      199.6899050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.1497  2.1497  2.1334  1.7389  1.5206  1.5206  1.1104  1.1104  1.1888  1.0886
  1.0886  0.7911  0.7911  0.8353  0.8353  0.6689  0.6689  0.6717  0.5503  0.5503
  0.4583  0.4583  0.3918  0.3918  0.3430  0.3430  0.2951  0.2951  0.4167  0.4167
  0.4176  0.4176  0.3188  0.3902  0.3490  0.3490

  free energy =  -0.143833058681E+04  energy without entropy=  -0.143835006787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2504(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0611
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3994: real time    2.3996
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4696: real time    2.4884

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2326030E-04  (-0.6355420E-04)
 number of electron     895.9999549 magnetization 
 augmentation part      199.6899050 magnetization 

  free energy =  -0.143833061007E+04  energy without entropy=  -0.143835005877E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.35111-16942.25755-17329.96396   -32.96269  -346.35558  -376.33991
  Hartree  2573.58223  2735.87755  2487.13126   -68.85346  -274.17961  -285.43362
  E(xc)   -3991.15009 -3991.86536 -3988.86047     0.69738    -0.30666     0.20246
  Local    2282.64683  1911.66285  2545.12812   100.81455   614.43807   659.79945
  n-local -2675.06476 -2675.06476 -2675.06476     0.00000     0.00000     0.00000
  augment  1409.97693  1409.97693  1409.97693     0.00000     0.00000     0.00000
  Kinetic 10501.22712 10499.82632 10491.81508     4.64569    -0.21451    -4.63244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.76433   -27.47549   -35.46928     4.34147    -6.61828    -6.40406
  in kB     -19.01226   -19.51744   -25.19590     3.08400    -4.70135    -4.54918
  external pressure =      -21.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.53 kB
  Total+kin.     0.092      -0.761      -6.936       4.991      -3.327      -4.768


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.33061007 eV

  energy  without entropy=    -1438.35005877  energy(sigma->0) =    -1438.33709297
 
 d Force = 0.1302823E+00[-0.129E-01, 0.273E+00]  d Energy = 0.1299469E+00 0.335E-03
 d Force =-0.1482876E+01[-0.362E+01, 0.655E+00]  d Ewald  =-0.1481043E+01-0.183E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.330610  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.931923 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5264: real time    0.6286
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4633.59       4591.12

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6202: real time   15.9298


--------------------------------------- Iteration   2505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0736
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8151: real time    3.8157
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9451: real time    3.9793

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1002583E+00  (-0.6485822E-02)
 number of electron     895.9999470 magnetization 
 augmentation part      199.6876278 magnetization 

  free energy =  -0.143843084515E+04  energy without entropy=  -0.143844220613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6069: real time    3.6072
       DOS:  cpu time    0.0020: real time    1.4363
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    5.1980

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9697554E-02  (-0.1031249E-01)
 number of electron     895.9999470 magnetization 
 augmentation part      199.6858655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.1756  2.1756  2.1436  1.7698  1.5618  1.5618  1.1894  1.1894  1.1418  1.0815
  1.0815  0.9193  0.9193  0.8035  0.8035  0.6571  0.6571  0.6845  0.6181  0.6181
  0.4602  0.4602  0.5113  0.5113  0.2824  0.2824  0.3516  0.3516  0.4312  0.4312
  0.4618  0.3922  0.3922  0.4142  0.3330  0.3330  0.3600  0.3600

  free energy =  -0.143844054271E+04  energy without entropy=  -0.143845220721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.7547
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4885: real time    3.4951
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6213: real time    4.3439

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3991059E-03  (-0.5954202E-03)
 number of electron     895.9999470 magnetization 
 augmentation part      199.6853503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.1793  2.1793  2.1619  1.7944  1.5605  1.5605  1.3068  1.3068  1.1646  1.0783
  1.0783  0.9485  0.9485  0.7377  0.7377  0.7673  0.7673  0.6919  0.6919  0.6463
  0.4778  0.4778  0.5481  0.5481  0.4190  0.4190  0.2864  0.2864  0.3571  0.3571
  0.4672  0.3193  0.3193  0.3900  0.3900  0.4126  0.4126  0.3616  0.3616

  free energy =  -0.143844094181E+04  energy without entropy=  -0.143845259560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2505(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0600
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3431: real time    2.3433
       DOS:  cpu time    0.0019: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time    2.4141: real time    2.4513

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2593813E-04  (-0.6916215E-04)
 number of electron     895.9999470 magnetization 
 augmentation part      199.6853503 magnetization 

  free energy =  -0.143844096775E+04  energy without entropy=  -0.143845262173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5581: real time    0.5585
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.88955-16935.47819-17334.87044   -41.02112  -343.41512  -379.54058
  Hartree  2572.99269  2741.46217  2483.70267   -74.67042  -272.63574  -289.25017
  E(xc)   -3991.10562 -3991.77322 -3988.82002     0.52994    -0.30311     0.11941
  Local    2283.67197  1899.14729  2553.48600   115.46582   610.33194   666.71747
  n-local -2674.93864 -2674.93864 -2674.93864     0.00000     0.00000     0.00000
  augment  1409.91087  1409.91087  1409.91087     0.00000     0.00000     0.00000
  Kinetic 10501.56752 10499.74460 10491.10355     3.98669    -0.15399    -4.38305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.42223   -27.55661   -36.05749     4.29091    -6.17602    -6.33692
  in kB     -18.76925   -19.57507   -25.61373     3.04809    -4.38719    -4.50148
  external pressure =      -21.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.62 kB
  Total+kin.     0.454      -1.048      -7.256       4.778      -3.153      -4.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.44096775 eV

  energy  without entropy=    -1438.45262173  energy(sigma->0) =    -1438.44485241
 
 d Force = 0.1105890E+00[-0.344E-01, 0.256E+00]  d Energy = 0.1103577E+00 0.231E-03
 d Force =-0.1336398E+01[-0.347E+01, 0.793E+00]  d Ewald  =-0.1334465E+01-0.193E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1308


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.440968  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.042280 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5240: real time    0.6168
    FEWALD:  cpu time    0.0085: real time    0.0190

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4635.14       4593.94

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6609: real time   18.1654


--------------------------------------- Iteration   2506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0589
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7565: real time    3.7570
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8818: real time    3.9053

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7505221E-01  (-0.7311019E-02)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6878996 magnetization 

  free energy =  -0.143851599403E+04  energy without entropy=  -0.143851696314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0591
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6072: real time    3.6075
       DOS:  cpu time    0.0021: real time    0.2616
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7350: real time    4.0199

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1046144E-01  (-0.1110236E-01)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6849319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8273
  2.3395  2.1684  2.1684  1.5798  1.5798  1.4723  1.0697  1.0697  1.2010  1.2010
  1.0571  1.0571  1.0462  0.7647  0.7647  0.7262  0.7262  0.6442  0.4661  0.4661
  0.5626  0.2876  0.2876  0.3911  0.3911  0.4588  0.4588  0.3198  0.3198  0.3240
  0.4272  0.4272  0.4014  0.4014  0.3991  0.3561

  free energy =  -0.143852645546E+04  energy without entropy=  -0.143852741401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0317: real time    0.0835
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4725: real time    3.4728
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5970: real time    3.6498

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4538513E-03  (-0.6065658E-03)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6851936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8325
  2.3500  2.1618  2.1618  1.5748  1.5748  1.4685  1.3475  1.3475  1.1988  1.1431
  1.1431  0.9347  0.9347  0.9294  0.7793  0.7793  0.6622  0.6622  0.6380  0.4608
  0.4608  0.2871  0.2871  0.3968  0.3968  0.4096  0.4096  0.4879  0.3002  0.4158
  0.4158  0.4231  0.4231  0.3394  0.3394  0.3989  0.3599

  free energy =  -0.143852690932E+04  energy without entropy=  -0.143852794790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2506(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3636: real time    2.3639
       DOS:  cpu time    0.0022: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    2.4335: real time    2.4787

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4211124E-04  (-0.7069563E-04)
 number of electron     895.9999548 magnetization 
 augmentation part      199.6851936 magnetization 

  free energy =  -0.143852695143E+04  energy without entropy=  -0.143852784656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.14433-16929.30733-17338.63314   -49.91741  -340.12068  -381.29429
  Hartree  2571.55345  2746.25198  2481.00680   -81.14550  -271.31024  -292.01546
  E(xc)   -3991.05884 -3991.69219 -3988.80211     0.32992    -0.30260     0.02881
  Local    2286.32030  1888.20243  2559.97005   131.73743   606.20626   671.03557
  n-local -2675.03123 -2675.03123 -2675.03123     0.00000     0.00000     0.00000
  augment  1409.86882  1409.86882  1409.86882     0.00000     0.00000     0.00000
  Kinetic 10501.99486 10499.83289 10490.65119     3.32526    -0.09621    -4.00526
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.12846   -27.50612   -36.60109     4.32970    -5.62347    -6.25062
  in kB     -18.56056   -19.53920   -25.99988     3.07563    -3.99468    -4.44018
  external pressure =      -21.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.67 kB
  Total+kin.     0.752      -1.214      -7.545       4.577      -2.928      -4.684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.52695143 eV

  energy  without entropy=    -1438.52784656  energy(sigma->0) =    -1438.52724981
 
 d Force = 0.8601176E-01[-0.605E-01, 0.233E+00]  d Energy = 0.8598368E-01 0.281E-04
 d Force =-0.1155318E+01[-0.328E+01, 0.969E+00]  d Ewald  =-0.1153343E+01-0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1838


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.526951  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.128264 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5198: real time    0.6739
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4636.97       4592.95

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5795: real time   16.2984


--------------------------------------- Iteration   2507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0591
    SETDIJ:  cpu time    0.0256: real time    0.0270
     EDDAV:  cpu time    3.7812: real time    3.7823
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9068: real time    3.9325

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4849676E-01  (-0.5800568E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6861336 magnetization 

  free energy =  -0.143857540608E+04  energy without entropy=  -0.143856394858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0738
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5821: real time    3.5825
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7192: real time    3.7510

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9227074E-02  (-0.9858972E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6817236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.3536  2.1731  2.1731  1.6088  1.6088  1.4881  1.4881  1.4751  1.1444  1.1444
  1.0839  1.0839  0.9354  0.9354  0.7761  0.7761  0.6637  0.6637  0.6181  0.6181
  0.4632  0.4632  0.2771  0.2771  0.3952  0.3952  0.5116  0.4645  0.4645  0.3978
  0.3978  0.3102  0.3158  0.3505  0.3505  0.4088  0.4088  0.4030  0.3808

  free energy =  -0.143858463315E+04  energy without entropy=  -0.143857318625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0586
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4507: real time    3.4510
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5867: real time    3.6038

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3856801E-03  (-0.5550607E-03)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6834430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.2866  2.0339  2.0339  1.9560  1.6105  1.5672  1.5672  1.2990  1.0689  1.0689
  0.8194  0.8194  0.8654  0.7690  0.5384  0.5384  0.6412  0.6412  0.6820  0.4026
  0.4026  0.2745  0.2745  0.3475  0.3475  0.5147  0.4994  0.4086  0.4086  0.3557
  0.3557  0.3684  0.3684  0.4321  0.4110

  free energy =  -0.143858501883E+04  energy without entropy=  -0.143857371496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2507(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2742: real time    2.2745
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3367: real time    2.3666

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4929658E-04  (-0.6107925E-04)
 number of electron     895.9999704 magnetization 
 augmentation part      199.6834430 magnetization 

  free energy =  -0.143858506813E+04  energy without entropy=  -0.143857379377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5581: real time    0.5585
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.18797-16923.62383-17341.33466   -59.54662  -336.42488  -381.59617
  Hartree  2570.03261  2750.95496  2479.00895   -88.28488  -270.25747  -293.80403
  E(xc)   -3991.01957 -3991.63266 -3988.82261     0.10063    -0.29971    -0.06709
  Local    2289.88485  1878.02490  2564.73295   149.51086   602.04758   672.84807
  n-local -2675.31996 -2675.31996 -2675.31996     0.00000     0.00000     0.00000
  augment  1409.81055  1409.81055  1409.81055     0.00000     0.00000     0.00000
  Kinetic 10502.47305 10500.05426 10490.45857     2.67893    -0.03110    -3.53749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.95793   -27.36326   -37.09769     4.45893    -4.96557    -6.15672
  in kB     -18.43943   -19.43771   -26.35265     3.16744    -3.52733    -4.37348
  external pressure =      -21.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.72 kB
  Total+kin.     0.927      -1.279      -7.805       4.392      -2.653      -4.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.58506813 eV

  energy  without entropy=    -1438.57379377  energy(sigma->0) =    -1438.58131001
 
 d Force = 0.5830532E-01[-0.887E-01, 0.205E+00]  d Energy = 0.5811670E-01 0.189E-03
 d Force =-0.9403881E+00[-0.306E+01, 0.118E+01]  d Ewald  =-0.9384132E+00-0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.585068  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.186381 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5204: real time    0.5939
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4631.77       4591.97

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4777: real time   15.7305


--------------------------------------- Iteration   2508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0569
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7485: real time    3.7489
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8757: real time    3.8961

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1922046E-01  (-0.5706851E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6854752 magnetization 

  free energy =  -0.143860423929E+04  energy without entropy=  -0.143858069970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0715
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6127: real time    3.6131
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7414: real time    3.7797

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8457792E-02  (-0.9009303E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6838909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8288
  2.3272  2.1416  2.1416  1.7756  1.6199  1.6199  1.6332  1.1724  1.1724  1.2288
  0.8877  0.8877  0.9236  0.6392  0.6392  0.8020  0.6700  0.6700  0.6834  0.4459
  0.4459  0.4226  0.4226  0.2918  0.2918  0.5279  0.3025  0.3781  0.3781  0.4519
  0.3529  0.3529  0.3836  0.3836  0.3992  0.3992  0.3998

  free energy =  -0.143861269708E+04  energy without entropy=  -0.143858920146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0593
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4742: real time    3.4746
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6106: real time    3.6282

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3878381E-03  (-0.5098037E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6837897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8273
  2.3277  2.0389  2.0389  2.0010  1.6115  1.6115  1.6329  1.2050  1.2050  1.2227
  0.9358  0.9358  0.8694  0.8694  0.7313  0.7313  0.6834  0.6072  0.6072  0.5159
  0.5159  0.4046  0.4046  0.2942  0.2942  0.5213  0.4334  0.4334  0.3008  0.3768
  0.3768  0.4477  0.3507  0.3507  0.3723  0.3723  0.4033  0.4033

  free energy =  -0.143861308492E+04  energy without entropy=  -0.143858951553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2508(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0621
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2563: real time    2.2566
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3186: real time    2.3462

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2790984E-04  (-0.5627202E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6837897 magnetization 

  free energy =  -0.143861311283E+04  energy without entropy=  -0.143858964814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5643: real time    0.5647
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.07391-16918.32721-17343.05487   -69.78521  -332.28248  -380.45493
  Hartree  2567.94243  2755.28447  2477.64932   -96.11347  -269.21698  -294.70586
  E(xc)   -3990.98793 -3991.60277 -3988.87974    -0.15711    -0.30207    -0.16917
  Local    2294.91414  1868.75660  2567.89587   168.64156   597.51837   672.28313
  n-local -2675.80002 -2675.80002 -2675.80002     0.00000     0.00000     0.00000
  augment  1409.73482  1409.73482  1409.73482     0.00000     0.00000     0.00000
  Kinetic 10502.99253 10500.43745 10490.49369     2.06812     0.07471    -3.00509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.90943   -27.14814   -37.59241     4.65389    -4.20844    -6.05191
  in kB     -18.40497   -19.28490   -26.70407     3.30593    -2.98950    -4.29902
  external pressure =      -21.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.78 kB
  Total+kin.     0.980      -1.254      -8.068       4.212      -2.327      -4.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.61311283 eV

  energy  without entropy=    -1438.58964814  energy(sigma->0) =    -1438.60529127
 
 d Force = 0.2851329E-01[-0.119E+00, 0.176E+00]  d Energy = 0.2804470E-01 0.469E-03
 d Force =-0.6925874E+00[-0.281E+01, 0.142E+01]  d Ewald  =-0.6906528E+00-0.193E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.613113  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.214425 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5298: real time    0.5888
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4627.97       4593.66

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4898: real time   15.7222


--------------------------------------- Iteration   2509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0580
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.7629: real time    3.7632
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8906: real time    3.9137

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1317247E-01  (-0.7512170E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6880613 magnetization 

  free energy =  -0.143859991245E+04  energy without entropy=  -0.143856549465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0751
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6303: real time    3.6309
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0575: real time    0.0577
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7676: real time    3.8006

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1014634E-01  (-0.1070664E-01)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6883379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8286
  2.3512  2.1083  2.1083  1.6115  1.6115  1.4337  1.4337  1.3392  1.0885  1.0885
  0.9731  0.8869  0.8869  0.7759  0.5816  0.5816  0.6558  0.6558  0.4556  0.4556
  0.5424  0.4568  0.4568  0.3023  0.3023  0.3432  0.3432  0.3091  0.4437  0.4437
  0.4645  0.4075  0.3700  0.3700  0.3603

  free energy =  -0.143861005879E+04  energy without entropy=  -0.143857569829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0694
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4870: real time    3.4874
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6153: real time    3.6510

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4693572E-03  (-0.5856598E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6874075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8288
  2.3507  2.1153  2.1153  1.5702  1.5702  1.4631  1.4631  1.3518  1.1066  1.1066
  1.1131  0.9020  0.9020  0.7127  0.7127  0.7425  0.5809  0.5809  0.5481  0.5481
  0.4483  0.4483  0.4444  0.4444  0.5178  0.2961  0.2961  0.3089  0.3438  0.3438
  0.4406  0.4406  0.3719  0.3719  0.3641  0.3999

  free energy =  -0.143861052815E+04  energy without entropy=  -0.143857622100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2509(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3192: real time    2.3195
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3816: real time    2.4095

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4395658E-04  (-0.6321259E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6874075 magnetization 

  free energy =  -0.143861057211E+04  energy without entropy=  -0.143857626148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.83729-16913.34516-17343.86553   -80.49311  -327.65536  -377.89167
  Hartree  2565.47317  2759.19499  2476.89808  -104.23358  -268.22551  -294.77611
  E(xc)   -3990.95477 -3991.59304 -3988.96024    -0.43559    -0.30685    -0.27255
  Local    2301.28709  1860.43188  2569.64465   188.55419   592.64088   669.46390
  n-local -2676.47160 -2676.47160 -2676.47160     0.00000     0.00000     0.00000
  augment  1409.67661  1409.67661  1409.67661     0.00000     0.00000     0.00000
  Kinetic 10503.56624 10500.99148 10490.71904     1.48959     0.21972    -2.46416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.89204   -26.74632   -37.99047     4.88150    -3.32713    -5.94058
  in kB     -18.39262   -18.99947   -26.98684     3.46761    -2.36345    -4.21994
  external pressure =      -21.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.78 kB
  Total+kin.     0.973      -1.053      -8.268       4.020      -1.930      -4.458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.61057211 eV

  energy  without entropy=    -1438.57626148  energy(sigma->0) =    -1438.59913523
 
 d Force =-0.2182792E-02[-0.150E+00, 0.146E+00]  d Energy =-0.2540724E-02 0.358E-03
 d Force =-0.4099346E+00[-0.252E+01, 0.170E+01]  d Ewald  =-0.4080760E+00-0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.610572  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.211885 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5328: real time    0.5944
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4626.70       4591.83

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5955: real time   15.8432


--------------------------------------- Iteration   2510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8061: real time    3.8064
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9333: real time    3.9574

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4290593E-01  (-0.7952474E-02)
 number of electron     895.9999703 magnetization 
 augmentation part      199.6944003 magnetization 

  free energy =  -0.143856762222E+04  energy without entropy=  -0.143852465294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0629
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6127: real time    3.6130
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7508: real time    3.7712

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1040107E-01  (-0.1101833E-01)
 number of electron     895.9999703 magnetization 
 augmentation part      199.6916811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.3381  2.1204  2.1204  1.5652  1.5652  1.4615  1.4615  1.4188  1.1726  1.1726
  1.1081  0.8357  0.8357  0.8576  0.8576  0.6036  0.6036  0.6630  0.6630  0.6029
  0.6029  0.4431  0.4431  0.4311  0.4311  0.4851  0.4851  0.3318  0.3318  0.2769
  0.2769  0.4298  0.3415  0.3415  0.3957  0.3957  0.3720  0.3720

  free energy =  -0.143857802329E+04  energy without entropy=  -0.143853521771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4624: real time    3.4627
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6001: real time    3.6177

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4995593E-03  (-0.5939924E-03)
 number of electron     895.9999703 magnetization 
 augmentation part      199.6924831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  2.3453  2.1195  2.1195  1.6656  1.6176  1.6176  1.4486  1.4486  1.1897  1.1897
  1.0336  0.8335  0.8335  0.8596  0.8596  0.7030  0.7030  0.5590  0.5590  0.6236
  0.6236  0.5141  0.5141  0.4439  0.4439  0.3420  0.3420  0.2707  0.2707  0.4255
  0.4255  0.4885  0.3334  0.3334  0.4288  0.3741  0.3741  0.3969  0.3726

  free energy =  -0.143857852285E+04  energy without entropy=  -0.143853566414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2510(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0587
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2934: real time    2.2936
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3548: real time    2.3797

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4415011E-04  (-0.6347766E-04)
 number of electron     895.9999703 magnetization 
 augmentation part      199.6924831 magnetization 

  free energy =  -0.143857856700E+04  energy without entropy=  -0.143853568831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5681: real time    0.5683
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17167.49595-16908.63736-17343.82773   -91.51317  -322.51775  -373.94152
  Hartree  2562.52661  2762.63316  2476.73603  -112.64886  -267.37835  -293.86439
  E(xc)   -3990.93255 -3991.61220 -3989.07525    -0.72979    -0.31221    -0.37356
  Local    2309.05748  1852.96382  2569.96604   209.10748   587.47030   664.31277
  n-local -2677.25890 -2677.25890 -2677.25890     0.00000     0.00000     0.00000
  augment  1409.60903  1409.60903  1409.60903     0.00000     0.00000     0.00000
  Kinetic 10504.16511 10501.67266 10491.09000     0.94965     0.40750    -1.96427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.96065   -26.26127   -38.39226     5.16531    -2.33051    -5.83096
  in kB     -18.44136   -18.65491   -27.27226     3.66922    -1.65550    -4.14207
  external pressure =      -21.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.79 kB
  Total+kin.     0.867      -0.748      -8.478       3.840      -1.464      -4.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.57856700 eV

  energy  without entropy=    -1438.53568831  energy(sigma->0) =    -1438.56427410
 
 d Force =-0.3164524E-01[-0.179E+00, 0.115E+00]  d Energy =-0.3200511E-01 0.360E-03
 d Force =-0.8871835E-01[-0.219E+01, 0.202E+01]  d Ewald  =-0.8695578E-01-0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.578567  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.179880 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5333: real time    0.5934
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4627.55       4595.48

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5954: real time   15.8035


--------------------------------------- Iteration   2511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7918: real time    3.7921
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9187: real time    3.9433

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6961799E-01  (-0.8513699E-02)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6994838 magnetization 

  free energy =  -0.143850890486E+04  energy without entropy=  -0.143846060052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0617
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5994: real time    3.5998
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7367: real time    3.7552

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1090425E-01  (-0.1147648E-01)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6982980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.1783  2.1783  2.0444  1.7681  1.5240  1.5240  1.1798  1.1798  1.1590  1.1590
  1.0238  0.8719  0.8719  0.8253  0.8253  0.6608  0.6608  0.5337  0.5337  0.4752
  0.4752  0.5525  0.3481  0.3481  0.2879  0.3104  0.3737  0.3737  0.4836  0.4470
  0.4470  0.3398  0.3800  0.3800  0.4133  0.4133

  free energy =  -0.143851980912E+04  energy without entropy=  -0.143847137358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0634
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4575: real time    3.4578
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5970: real time    3.6157

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4767197E-03  (-0.6175395E-03)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6969048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8233
  2.1735  2.1735  2.0276  1.8227  1.5306  1.5306  1.3091  1.3091  1.0735  1.0735
  1.0189  0.9726  0.9726  0.8202  0.8202  0.7005  0.7005  0.5883  0.5883  0.4841
  0.4841  0.3318  0.3318  0.2917  0.2917  0.4893  0.4893  0.3837  0.3837  0.3706
  0.3706  0.4507  0.4507  0.3907  0.4131  0.4237  0.4237

  free energy =  -0.143852028584E+04  energy without entropy=  -0.143847175292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2511(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0635
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3303: real time    2.3306
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3920: real time    2.4219

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4027902E-04  (-0.6919137E-04)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6969048 magnetization 

  free energy =  -0.143852032611E+04  energy without entropy=  -0.143847175156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5648: real time    0.5650
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17173.04940-16904.19886-17342.99120  -102.67447  -316.85976  -368.64983
  Hartree  2559.05633  2765.79193  2476.99338  -121.28288  -266.58892  -291.94683
  E(xc)   -3990.92031 -3991.65749 -3989.21951    -1.03492    -0.32002    -0.47017
  Local    2318.24928  1846.11409  2569.14309   230.00940   581.86757   656.85805
  n-local -2678.14814 -2678.14814 -2678.14814     0.00000     0.00000     0.00000
  augment  1409.52847  1409.52847  1409.52847     0.00000     0.00000     0.00000
  Kinetic 10504.81418 10502.47609 10491.60398     0.44521     0.63375    -1.55268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.10108   -25.72540   -38.72142     5.46233    -1.26738    -5.76146
  in kB     -18.54111   -18.27425   -27.50608     3.88021    -0.90029    -4.09270
  external pressure =      -21.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.78 kB
  Total+kin.     0.671      -0.360      -8.643       3.650      -0.958      -4.310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.52032611 eV

  energy  without entropy=    -1438.47175156  energy(sigma->0) =    -1438.50413460
 
 d Force =-0.5807442E-01[-0.204E+00, 0.876E-01]  d Energy =-0.5824089E-01 0.166E-03
 d Force = 0.2762873E+00[-0.182E+01, 0.237E+01]  d Ewald  = 0.2779650E+00-0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1241


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.520326  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.121639 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5335: real time    0.6395
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4627.97       4597.59

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5884: real time   15.8829


--------------------------------------- Iteration   2512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0595
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7907: real time    3.7911
       DOS:  cpu time    0.0021: real time    0.0230
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.9168: real time    3.9845

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9166457E-01  (-0.7823404E-02)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7045118 magnetization 

  free energy =  -0.143842862126E+04  energy without entropy=  -0.143837738511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0769
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5761: real time    3.5765
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7145: real time    3.7328

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1008095E-01  (-0.1068507E-01)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7058019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8223
  2.2013  2.2013  2.0301  1.8445  1.5410  1.5410  1.3435  1.3435  1.0941  1.0941
  1.0661  1.0252  1.0252  0.8730  0.8730  0.7647  0.6543  0.6543  0.5936  0.5936
  0.5117  0.5117  0.4416  0.4416  0.2884  0.2884  0.3866  0.3866  0.3502  0.3502
  0.4936  0.4530  0.4530  0.3847  0.3847  0.3617  0.4011  0.4115  0.4115

  free energy =  -0.143843870222E+04  energy without entropy=  -0.143838766471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0919
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.5306: real time    3.5309
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6594: real time    3.7172

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4768180E-03  (-0.5989413E-03)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7052519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8340
  2.2055  2.0848  1.9800  1.9800  1.6493  1.3976  1.3976  1.1909  1.1909  0.9829
  0.9829  0.8405  0.8405  0.8105  0.6602  0.6602  0.6320  0.6320  0.4913  0.4913
  0.6161  0.2498  0.4939  0.4939  0.3630  0.3630  0.3466  0.3466  0.4205  0.4205
  0.3552  0.3920  0.3920  0.4179  0.4179

  free energy =  -0.143843917903E+04  energy without entropy=  -0.143838822598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2512(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0600
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3476: real time    2.3480
       DOS:  cpu time    0.0018: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    2.4094: real time    2.4383

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4948104E-04  (-0.6878220E-04)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7052519 magnetization 

  free energy =  -0.143843922851E+04  energy without entropy=  -0.143838821345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5717: real time    0.5721
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0395: real time    0.0397
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.47997-16900.05605-17341.39251  -113.79582  -310.69291  -362.07250
  Hartree  2555.13213  2768.38020  2477.87809  -130.02731  -265.60082  -289.12234
  E(xc)   -3990.92112 -3991.72906 -3989.39530    -1.33780    -0.33129    -0.55848
  Local    2328.84083  1840.23285  2567.01060   250.99090   575.58356   647.29676
  n-local -2679.11910 -2679.11910 -2679.11910     0.00000     0.00000     0.00000
  augment  1409.45037  1409.45037  1409.45037     0.00000     0.00000     0.00000
  Kinetic 10505.46543 10503.36022 10492.21658    -0.05288     0.91578    -1.25857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.26292   -25.11206   -38.98275     5.77710    -0.12568    -5.71512
  in kB     -18.65608   -17.83856   -27.69172     4.10381    -0.08928    -4.05978
  external pressure =      -21.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.74 kB
  Total+kin.     0.423       0.129      -8.765       3.460      -0.400      -4.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.43922851 eV

  energy  without entropy=    -1438.38821345  energy(sigma->0) =    -1438.42222349
 
 d Force =-0.8075503E-01[-0.225E+00, 0.638E-01]  d Energy =-0.8109760E-01 0.343E-03
 d Force = 0.6875357E+00[-0.140E+01, 0.278E+01]  d Ewald  = 0.6890978E+00-0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.439229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.040541 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5326: real time    0.5948
    FEWALD:  cpu time    0.0088: real time    0.0095

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4624.45       4595.48

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6505: real time   15.9572


--------------------------------------- Iteration   2513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0596
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7713: real time    3.7716
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9219

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1108252E+00  (-0.7313643E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7140307 magnetization 

  free energy =  -0.143832835382E+04  energy without entropy=  -0.143827808669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0924
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5919: real time    3.5922
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7283: real time    3.7792

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1021441E-01  (-0.1075078E-01)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7114966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8299
  2.2277  2.0840  1.9839  1.9839  1.8506  1.4049  1.4049  1.0841  1.0841  1.0984
  1.0219  1.0219  0.8657  0.8657  0.6391  0.6391  0.6889  0.5513  0.5513  0.6278
  0.6278  0.5427  0.4728  0.4728  0.3522  0.3522  0.2805  0.4304  0.4304  0.3058
  0.3527  0.3744  0.3744  0.3764  0.4279  0.4279  0.4266

  free energy =  -0.143833856823E+04  energy without entropy=  -0.143828832351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4428: real time    3.4440
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5806: real time    3.5988

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4948642E-03  (-0.6072178E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7125375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8261
  2.2205  2.0345  2.0345  2.0355  1.9031  1.4143  1.2741  1.2741  1.1433  1.1433
  0.9980  0.9980  0.8694  0.8694  0.6098  0.6098  0.7039  0.5863  0.5863  0.5811
  0.5811  0.5414  0.5414  0.4617  0.4617  0.3471  0.3471  0.4332  0.4332  0.3102
  0.3102  0.4573  0.3856  0.3856  0.3782  0.3585  0.3411  0.4264

  free energy =  -0.143833906309E+04  energy without entropy=  -0.143828880168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2513(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0771
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2995: real time    2.2998
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3737: real time    2.4047

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4302267E-04  (-0.6984008E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7125375 magnetization 

  free energy =  -0.143833910611E+04  energy without entropy=  -0.143828894513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.75426-16896.26578-17339.05700  -124.68977  -304.04999  -354.27412
  Hartree  2550.79767  2770.34799  2479.10794  -138.74107  -264.78984  -285.51354
  E(xc)   -3990.93756 -3991.82829 -3989.59718    -1.63444    -0.34439    -0.63885
  Local    2340.68046  1835.33385  2563.81724   271.71892   569.04522   635.82562
  n-local -2680.14784 -2680.14784 -2680.14784     0.00000     0.00000     0.00000
  augment  1409.36318  1409.36318  1409.36318     0.00000     0.00000     0.00000
  Kinetic 10506.17143 10504.37677 10492.95012    -0.55954     1.23986    -1.06574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.45839   -24.45159   -39.19502     6.09411     1.10086    -5.66662
  in kB     -18.79494   -17.36939   -27.84250     4.32900     0.78201    -4.02533
  external pressure =      -21.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.68 kB
  Total+kin.     0.115       0.695      -8.859       3.268       0.220      -4.223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.33910611 eV

  energy  without entropy=    -1438.28894513  energy(sigma->0) =    -1438.32238579
 
 d Force =-0.9975251E-01[-0.243E+00, 0.438E-01]  d Energy =-0.1001224E+00 0.370E-03
 d Force = 0.1147395E+01[-0.939E+00, 0.323E+01]  d Ewald  = 0.1148858E+01-0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.339106  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.940419 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5254: real time    0.5862
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4624.88       4592.25

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5177: real time   15.7623


--------------------------------------- Iteration   2514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0570
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7888: real time    3.7892
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9160: real time    3.9363

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1254306E+00  (-0.7469983E-02)
 number of electron     895.9999686 magnetization 
 augmentation part      199.7218918 magnetization 

  free energy =  -0.143821363247E+04  energy without entropy=  -0.143816806024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0731
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5828: real time    3.5831
       DOS:  cpu time    0.0020: real time    0.0054
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7319: real time    3.7534

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9595068E-02  (-0.1015197E-01)
 number of electron     895.9999686 magnetization 
 augmentation part      199.7212562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8418
  2.2001  2.1003  2.1003  1.8440  1.8440  1.4004  1.4004  1.2594  1.2594  0.7163
  0.7163  0.9289  0.9289  0.8782  0.8782  0.5485  0.5485  0.6300  0.6300  0.6016
  0.6016  0.3940  0.3940  0.3641  0.3641  0.4943  0.3038  0.3212  0.4332  0.4163
  0.4163  0.3916  0.3916  0.3823  0.3823

  free energy =  -0.143822322754E+04  energy without entropy=  -0.143817741932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0591
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5112: real time    3.5115
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6390: real time    3.6643

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4541555E-03  (-0.5900555E-03)
 number of electron     895.9999686 magnetization 
 augmentation part      199.7221733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8369
  2.2198  2.0941  2.0941  1.8624  1.8624  1.4114  1.4114  1.2540  1.2540  0.7209
  0.7209  0.9702  0.9702  0.8818  0.8818  0.5494  0.5494  0.6433  0.6433  0.6120
  0.5475  0.5475  0.4090  0.4090  0.3720  0.3720  0.3871  0.3871  0.4350  0.4350
  0.4337  0.4337  0.3117  0.3834  0.3230  0.3364

  free energy =  -0.143822368170E+04  energy without entropy=  -0.143817784789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2514(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0626
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3384: real time    2.3387
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4098: real time    2.4290

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3020932E-04  (-0.6860028E-04)
 number of electron     895.9999686 magnetization 
 augmentation part      199.7221733 magnetization 

  free energy =  -0.143822371191E+04  energy without entropy=  -0.143817779927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5608: real time    0.5609
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.82325-16892.90843-17336.00143  -135.16552  -296.99045  -345.32520
  Hartree  2545.88821  2772.10686  2480.82215  -147.07195  -263.73722  -281.02500
  E(xc)   -3990.95885 -3991.94235 -3989.81482    -1.91873    -0.36273    -0.70694
  Local    2353.97385  1831.14676  2559.53691   291.62380   561.86407   622.41392
  n-local -2681.21696 -2681.21696 -2681.21696     0.00000     0.00000     0.00000
  augment  1409.30697  1409.30697  1409.30697     0.00000     0.00000     0.00000
  Kinetic 10506.86811 10505.44548 10493.76515    -1.08634     1.60651    -0.98598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.59340   -23.69314   -39.23350     6.38125     2.38018    -5.62920
  in kB     -18.89084   -16.83062   -27.86984     4.53298     1.69078    -3.99875
  external pressure =      -21.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.55 kB
  Total+kin.    -0.184       1.372      -8.833       3.057       0.884      -4.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.22371191 eV

  energy  without entropy=    -1438.17779927  energy(sigma->0) =    -1438.20840770
 
 d Force =-0.1152243E+00[-0.258E+00, 0.276E-01]  d Energy =-0.1153942E+00 0.170E-03
 d Force = 0.1654728E+01[-0.426E+00, 0.374E+01]  d Ewald  = 0.1656121E+01-0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.223712  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.825024 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5261: real time    0.6003
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4622.62       4590.14

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6297: real time   15.8600


--------------------------------------- Iteration   2515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0582
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7149: real time    3.7153
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8443: real time    3.8660

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1381052E+00  (-0.8049173E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.7337276 magnetization 

  free energy =  -0.143808557646E+04  energy without entropy=  -0.143804653977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5248: real time    3.5251
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0629
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6655: real time    3.6829

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9854377E-02  (-0.1047077E-01)
 number of electron     895.9999794 magnetization 
 augmentation part      199.7322194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8344
  2.2178  2.1506  2.1506  1.8925  1.8925  1.4388  1.4388  1.2576  1.2576  1.0004
  1.0004  0.7724  0.7724  0.8944  0.8944  0.6519  0.6519  0.6799  0.6605  0.5429
  0.5429  0.5709  0.5709  0.4212  0.4212  0.3647  0.3647  0.3028  0.3028  0.3070
  0.4736  0.4736  0.3900  0.3900  0.4254  0.4254  0.3713  0.3713

  free energy =  -0.143809543084E+04  energy without entropy=  -0.143805660491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0601
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.4702: real time    3.4705
       DOS:  cpu time    0.0019: real time    0.0284
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6016: real time    3.6511

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4909927E-03  (-0.6224470E-03)
 number of electron     895.9999794 magnetization 
 augmentation part      199.7320000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  2.2092  2.1434  2.1434  1.9483  1.9483  1.4443  1.4443  1.2421  1.2421  1.0042
  1.0042  0.8987  0.8987  0.7157  0.7157  0.7571  0.7571  0.6674  0.6674  0.5515
  0.5515  0.5864  0.5864  0.4102  0.4102  0.3700  0.3700  0.3095  0.3095  0.3544
  0.3544  0.3597  0.3597  0.4071  0.4071  0.4253  0.4253  0.4767  0.4707

  free energy =  -0.143809592183E+04  energy without entropy=  -0.143805716945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2515(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.1506
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2464: real time    2.2468
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3214: real time    2.4250

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5564632E-04  (-0.7357769E-04)
 number of electron     895.9999794 magnetization 
 augmentation part      199.7320000 magnetization 

  free energy =  -0.143809597747E+04  energy without entropy=  -0.143805728514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5658: real time    0.5659
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.62672-16890.08102-17332.23455  -145.03389  -289.59815  -335.29955
  Hartree  2540.54988  2773.25603  2482.98048  -155.11007  -262.69492  -275.77780
  E(xc)   -3990.99953 -3992.07504 -3990.05859    -2.18183    -0.38414    -0.76096
  Local    2368.44902  1828.08522  2554.11607   310.64867   554.36584   607.24757
  n-local -2682.32390 -2682.32390 -2682.32390     0.00000     0.00000     0.00000
  augment  1409.24858  1409.24858  1409.24858     0.00000     0.00000     0.00000
  Kinetic 10507.57214 10506.54547 10494.67653    -1.66337     1.99054    -0.98765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.76202   -22.97614   -39.22686     6.65951     3.67916    -5.57840
  in kB     -19.01062   -16.32129   -27.86512     4.73063     2.61352    -3.96266
  external pressure =      -21.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.42 kB
  Total+kin.    -0.537       2.056      -8.779       2.850       1.574      -4.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.09597747 eV

  energy  without entropy=    -1438.05728514  energy(sigma->0) =    -1438.08308003
 
 d Force =-0.1276439E+00[-0.270E+00, 0.148E-01]  d Energy =-0.1277344E+00 0.906E-04
 d Force = 0.2207518E+01[ 0.132E+00, 0.428E+01]  d Ewald  = 0.2208860E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.095977  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.697290 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5221: real time    0.6287
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4621.08       4593.23

    ORTHCH:  cpu time    0.2569: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3872: real time   15.7591


--------------------------------------- Iteration   2516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0709
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.8554: real time    3.8558
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9837: real time    4.0190

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1500430E+00  (-0.9083948E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7428564 magnetization 

  free energy =  -0.143794587885E+04  energy without entropy=  -0.143791650151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0779
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5253: real time    3.5257
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6579: real time    3.7006

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1099576E-01  (-0.1160388E-01)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7419337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  2.1706  2.1706  2.0860  1.9232  1.7973  1.3648  1.3648  1.1229  1.1229  1.0820
  0.9384  0.9384  0.6857  0.6857  0.6830  0.6830  0.5991  0.5991  0.6146  0.6146
  0.4197  0.4197  0.5545  0.3922  0.3922  0.3737  0.3737  0.3165  0.3165  0.3176
  0.3518  0.4631  0.4631  0.3870  0.4231  0.4231

  free energy =  -0.143795687462E+04  energy without entropy=  -0.143792713242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4721: real time    3.4726
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6096: real time    3.6283

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5619238E-03  (-0.6551588E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7422431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8223
  2.1247  2.1247  2.0808  1.9224  1.8607  1.5402  1.2896  1.1253  1.1253  1.0691
  1.0025  1.0025  0.7114  0.7114  0.6828  0.6828  0.6654  0.6654  0.6759  0.4939
  0.4939  0.4171  0.4171  0.5530  0.3807  0.3807  0.3197  0.3197  0.3749  0.3749
  0.3179  0.3526  0.4635  0.4635  0.4182  0.4182  0.4011

  free energy =  -0.143795743654E+04  energy without entropy=  -0.143792772195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2516(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0626
    SETDIJ:  cpu time    0.0247: real time    0.0250
     EDDAV:  cpu time    2.2693: real time    2.2695
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3287: real time    2.3596

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5753737E-04  (-0.7413769E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.7422431 magnetization 

  free energy =  -0.143795749408E+04  energy without entropy=  -0.143792773974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0373
    FORNL :  cpu time    0.5665: real time    0.5669
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0430: real time    0.0430
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.09144-16887.89005-17327.76011  -154.11316  -281.98176  -324.27031
  Hartree  2534.77532  2773.90574  2485.60211  -162.58462  -261.62644  -269.72186
  E(xc)   -3991.05974 -3992.22591 -3990.32959    -2.41300    -0.40835    -0.80345
  Local    2384.07896  1826.15204  2547.57484   328.38228   546.56116   590.28765
  n-local -2683.42719 -2683.42719 -2683.42719     0.00000     0.00000     0.00000
  augment  1409.18642  1409.18642  1409.18642     0.00000     0.00000     0.00000
  Kinetic 10508.28203 10507.67022 10495.68059    -2.31224     2.38886    -1.01650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.88712   -22.26021   -39.10440     6.95927     4.93346    -5.52448
  in kB     -19.09949   -15.81272   -27.77813     4.94358     3.50452    -3.92436
  external pressure =      -20.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.25 kB
  Total+kin.    -0.888       2.771      -8.645       2.673       2.250      -4.113


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.95749408 eV

  energy  without entropy=    -1437.92773974  energy(sigma->0) =    -1437.94757597
 
 d Force =-0.1384713E+00[-0.281E+00, 0.448E-02]  d Energy =-0.1384834E+00 0.121E-04
 d Force = 0.2798405E+01[ 0.726E+00, 0.487E+01]  d Ewald  = 0.2799681E+01-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1233


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.957494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.558807 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5301: real time    0.6166
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4625.30       4591.12

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5371: real time   15.8284


--------------------------------------- Iteration   2517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7979: real time    3.7987
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9266: real time    3.9526

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1627691E+00  (-0.1116339E-01)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7531175 magnetization 

  free energy =  -0.143779466747E+04  energy without entropy=  -0.143777375657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0609
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4810: real time    3.4813
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6158: real time    3.6400

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1263661E-01  (-0.1322543E-01)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7525227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8277
  2.0865  2.0865  2.1124  1.9902  1.9201  1.7086  1.1772  1.1772  1.2773  1.0691
  1.0691  1.1046  0.8163  0.8163  0.5777  0.5777  0.6462  0.6462  0.6809  0.6809
  0.6793  0.6793  0.4108  0.4108  0.3047  0.3047  0.5241  0.3953  0.3953  0.3738
  0.3738  0.3250  0.3361  0.3488  0.4572  0.4572  0.4348  0.4348  0.4142

  free energy =  -0.143780730408E+04  energy without entropy=  -0.143778646980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0600
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5052: real time    3.5057
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6361: real time    3.6623

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.6135178E-03  (-0.7515547E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7528237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.1085  2.1085  1.8503  1.8503  1.5956  1.5956  1.2710  1.2710  0.9471  0.9471
  0.8990  0.8990  0.6293  0.6293  0.6949  0.6949  0.7207  0.4303  0.4303  0.5714
  0.5714  0.4659  0.4659  0.3564  0.3564  0.2898  0.3026  0.3198  0.3910  0.3910
  0.3854  0.4885  0.4877  0.4717  0.4236

  free energy =  -0.143780791760E+04  energy without entropy=  -0.143778716614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2517(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0787
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3441: real time    2.3444
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4224: real time    2.4512

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4415007E-04  (-0.8704426E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7528237 magnetization 

  free energy =  -0.143780796175E+04  energy without entropy=  -0.143778727998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0100
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.13540-16886.44540-17322.58065  -162.23334  -274.26986  -312.30821
  Hartree  2528.56377  2773.62779  2488.71954  -169.64759  -260.56499  -262.76425
  E(xc)   -3991.13511 -3992.38981 -3990.62208    -2.61338    -0.43141    -0.83076
  Local    2400.76393  1825.86352  2539.86406   344.77397   538.61961   571.52726
  n-local -2684.55463 -2684.55463 -2684.55463     0.00000     0.00000     0.00000
  augment  1409.13525  1409.13525  1409.13525     0.00000     0.00000     0.00000
  Kinetic 10509.03030 10508.83525 10496.81752    -3.02445     2.77708    -1.03760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.96337   -21.55950   -38.85247     7.25521     6.13044    -5.41356
  in kB     -19.15365   -15.31497   -27.59917     5.15380     4.35481    -3.84557
  external pressure =      -20.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.05 kB
  Total+kin.    -1.229       3.502      -8.419       2.515       2.908      -4.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.80796175 eV

  energy  without entropy=    -1437.78727998  energy(sigma->0) =    -1437.80106782
 
 d Force =-0.1495739E+00[-0.294E+00,-0.540E-02]  d Energy =-0.1495323E+00-0.415E-04
 d Force = 0.3418585E+01[ 0.135E+01, 0.549E+01]  d Ewald  = 0.3419837E+01-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1511


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.807962  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.409274 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5289: real time    0.5972
    FEWALD:  cpu time    0.0078: real time    0.0082

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4630.92       4588.73

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5458: real time   15.8401


--------------------------------------- Iteration   2518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0596
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7953: real time    3.7957
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9237: real time    3.9473

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1747775E+00  (-0.1190749E-01)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7668964 magnetization 

  free energy =  -0.143763314014E+04  energy without entropy=  -0.143761972574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0675
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5144: real time    3.5148
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0626
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6581: real time    3.6792

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1213341E-01  (-0.1276269E-01)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7653821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.0880  2.0880  2.0613  1.7416  1.6107  1.6107  1.4013  1.4013  1.0009  1.0009
  0.7376  0.7376  0.8991  0.8991  0.7164  0.7164  0.5106  0.5106  0.6675  0.5915
  0.5915  0.5730  0.2577  0.2577  0.4280  0.4280  0.4794  0.4511  0.4511  0.3044
  0.3242  0.3819  0.3819  0.3844  0.3844  0.3931  0.4029

  free energy =  -0.143764527356E+04  energy without entropy=  -0.143763148687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0621
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4459: real time    3.4463
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5773: real time    3.6056

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6374918E-03  (-0.7537949E-03)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7651937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.1083  2.1083  1.8839  1.8839  1.6117  1.6117  1.4503  1.4503  0.9982  0.9982
  0.7539  0.7539  0.8991  0.8991  0.7235  0.7235  0.5504  0.5504  0.6555  0.5856
  0.5856  0.4369  0.4369  0.2527  0.2527  0.5388  0.3829  0.3829  0.3154  0.3154
  0.3637  0.3637  0.5045  0.4399  0.4399  0.4332  0.4030  0.3922

  free energy =  -0.143764591105E+04  energy without entropy=  -0.143763239779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2518(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.4076: real time    2.4079
       DOS:  cpu time    0.0019: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.4706: real time    2.4994

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5213706E-04  (-0.9193899E-04)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7651937 magnetization 

  free energy =  -0.143764596319E+04  energy without entropy=  -0.143763238566E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5486: real time    0.5494
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.66784-16885.85547-17316.69880  -169.24325  -266.60673  -299.47757
  Hartree  2522.00201  2772.57018  2492.29991  -175.94962  -259.30514  -255.15422
  E(xc)   -3991.22670 -3992.56686 -3990.93190    -2.78043    -0.45148    -0.84545
  Local    2418.35382  1827.21386  2531.01939   359.31813   530.44665   551.19920
  n-local -2685.69631 -2685.69631 -2685.69631     0.00000     0.00000     0.00000
  augment  1409.09249  1409.09249  1409.09249     0.00000     0.00000     0.00000
  Kinetic 10509.81803 10510.02004 10498.03025    -3.78582     3.14961    -1.00223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.95597   -20.85354   -38.51645     7.55900     7.23292    -5.28026
  in kB     -19.14840   -14.81349   -27.36047     5.36960     5.13796    -3.75088
  external pressure =      -20.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.80 kB
  Total+kin.    -1.534       4.258      -8.133       2.388       3.526      -3.948


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.64596319 eV

  energy  without entropy=    -1437.63238566  energy(sigma->0) =    -1437.64143734
 
 d Force =-0.1619222E+00[-0.308E+00,-0.163E-01]  d Energy =-0.1619986E+00 0.764E-04
 d Force = 0.4059430E+01[ 0.199E+01, 0.613E+01]  d Ewald  = 0.4060651E+01-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.645963  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.247276 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5339: real time    0.5956
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4630.50       4587.05

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5855: real time   15.8429


--------------------------------------- Iteration   2519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0602
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8181: real time    3.8185
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9440: real time    3.9689

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1883201E+00  (-0.1028771E-01)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7792916 magnetization 

  free energy =  -0.143745759094E+04  energy without entropy=  -0.143744798529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0726
    SETDIJ:  cpu time    0.0243: real time    0.0302
     EDDAV:  cpu time    3.5576: real time    3.5580
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6971: real time    3.7310

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1131478E-01  (-0.1191234E-01)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7776060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1101  2.1101  1.9923  1.6841  1.5882  1.5882  1.2167  1.1135  1.1135  0.8781
  0.8781  0.7151  0.7151  0.6152  0.6152  0.7573  0.6476  0.6476  0.4700  0.4700
  0.2918  0.2918  0.4134  0.4134  0.5052  0.4578  0.4578  0.2836  0.3195  0.3195
  0.4489  0.3885  0.3885  0.4065  0.3324

  free energy =  -0.143746890572E+04  energy without entropy=  -0.143745907547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0724
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5023: real time    3.5028
       DOS:  cpu time    0.0019: real time    0.0081
    CHARGE:  cpu time    0.0583: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6444: real time    3.6763

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6069688E-03  (-0.6988956E-03)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7776687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.0908  2.0908  1.9688  1.6927  1.5873  1.5873  1.2168  1.1778  1.1778  1.0153
  0.8242  0.7140  0.7140  0.5921  0.5921  0.7002  0.7002  0.6477  0.4719  0.4719
  0.2957  0.2957  0.3640  0.3640  0.4186  0.4186  0.2883  0.3312  0.3312  0.5174
  0.4627  0.4627  0.4561  0.4076  0.3783  0.3833

  free energy =  -0.143746951269E+04  energy without entropy=  -0.143745980668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2519(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0663
    SETDIJ:  cpu time    0.0263: real time    0.0272
     EDDAV:  cpu time    2.2903: real time    2.2907
       DOS:  cpu time    0.0019: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    2.3528: real time    2.3900

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5636681E-04  (-0.8106800E-04)
 number of electron     896.0000361 magnetization 
 augmentation part      199.7776687 magnetization 

  free energy =  -0.143746956905E+04  energy without entropy=  -0.143745995257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17244.58944-16886.22412-17310.12221  -175.01493  -259.14300  -285.83694
  Hartree  2515.34715  2770.87650  2496.00755  -181.55861  -258.16337  -246.85440
  E(xc)   -3991.33628 -3992.75349 -3991.25713    -2.91295    -0.46924    -0.84574
  Local    2436.44148  1830.14045  2521.39246   371.93575   522.45945   529.31881
  n-local -2686.85073 -2686.85073 -2686.85073     0.00000     0.00000     0.00000
  augment  1409.04723  1409.04723  1409.04723     0.00000     0.00000     0.00000
  Kinetic 10510.66921 10511.19904 10499.31726    -4.59044     3.50475    -0.87923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.90285   -20.19660   -38.09705     7.85882     8.18860    -5.09749
  in kB     -19.11066   -14.34682   -27.06255     5.58257     5.81684    -3.62104
  external pressure =      -20.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.54 kB
  Total+kin.    -1.826       4.997      -7.786       2.286       4.073      -3.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.46956905 eV

  energy  without entropy=    -1437.45995257  energy(sigma->0) =    -1437.46636356
 
 d Force =-0.1765323E+00[-0.324E+00,-0.286E-01]  d Energy =-0.1763941E+00-0.138E-03
 d Force = 0.4712349E+01[ 0.264E+01, 0.678E+01]  d Ewald  = 0.4713540E+01-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1322


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.469569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.070882 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5243: real time    0.6145
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4630.36       4586.77

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5660: real time   15.9041


--------------------------------------- Iteration   2520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0641
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8499: real time    3.8502
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0027: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9790: real time    4.0057

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2040594E+00  (-0.1037993E-01)
 number of electron     896.0000288 magnetization 
 augmentation part      199.7902351 magnetization 

  free energy =  -0.143726545327E+04  energy without entropy=  -0.143725591711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0678
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5606: real time    3.5625
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6909: real time    3.7244

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1101200E-01  (-0.1167517E-01)
 number of electron     896.0000288 magnetization 
 augmentation part      199.7916759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.0799  2.0799  1.9810  1.6393  1.6393  1.5908  1.2764  1.2764  1.2676  0.9815
  0.9815  0.6755  0.6755  0.8179  0.8179  0.7377  0.6040  0.6040  0.4604  0.4604
  0.3266  0.3266  0.5629  0.5629  0.4205  0.4205  0.3077  0.3077  0.2918  0.2918
  0.4851  0.4851  0.4375  0.4375  0.4272  0.4272  0.3639  0.3680

  free energy =  -0.143727646526E+04  energy without entropy=  -0.143726719842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0591
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    3.5427: real time    3.5429
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6720: real time    3.6978

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5469101E-03  (-0.6634155E-03)
 number of electron     896.0000288 magnetization 
 augmentation part      199.7908003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1049  2.1049  1.9719  1.6730  1.6730  1.5553  1.2919  1.2919  1.2804  0.9448
  0.9448  0.9103  0.9103  0.6749  0.6749  0.7115  0.6108  0.6108  0.6069  0.5171
  0.5171  0.5468  0.5468  0.2446  0.2446  0.4308  0.4308  0.3944  0.3944  0.4417
  0.4417  0.3002  0.3695  0.3695  0.4242  0.4242  0.3475  0.3475  0.3697

  free energy =  -0.143727701217E+04  energy without entropy=  -0.143726757021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2520(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0605
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3342: real time    2.3346
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3966: real time    2.4226

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4281745E-04  (-0.7406668E-04)
 number of electron     896.0000288 magnetization 
 augmentation part      199.7908003 magnetization 

  free energy =  -0.143727705499E+04  energy without entropy=  -0.143726768641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.79433-16887.65318-17302.86094  -179.44863  -252.03044  -271.43921
  Hartree  2508.48999  2768.24793  2500.19344  -186.18935  -257.10160  -237.92795
  E(xc)   -3991.45612 -3992.94613 -3991.58806    -3.01184    -0.48217    -0.83506
  Local    2455.06476  1835.08257  2510.69652   382.23349   514.75609   505.99516
  n-local -2688.02305 -2688.02305 -2688.02305     0.00000     0.00000     0.00000
  augment  1409.01781  1409.01781  1409.01781     0.00000     0.00000     0.00000
  Kinetic 10511.57695 10512.41069 10500.65894    -5.41234     3.84388    -0.63726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.75547   -19.49484   -37.53682     8.17133     8.98576    -4.84433
  in kB     -19.00597   -13.84832   -26.66458     5.80457     6.38311    -3.44121
  external pressure =      -19.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.21 kB
  Total+kin.    -2.067       5.778      -7.336       2.225       4.543      -3.642


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.27705499 eV

  energy  without entropy=    -1437.26768641  energy(sigma->0) =    -1437.27393213
 
 d Force =-0.1928227E+00[-0.342E+00,-0.436E-01]  d Energy =-0.1925141E+00-0.309E-03
 d Force = 0.5371694E+01[ 0.330E+01, 0.744E+01]  d Ewald  = 0.5372828E+01-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.277055  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.878368 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5302: real time    0.5891
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4628.53       4585.92

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6787: real time   16.0000


--------------------------------------- Iteration   2521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7641: real time    3.7645
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8919: real time    3.9160

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2206895E+00  (-0.1107471E-01)
 number of electron     896.0000227 magnetization 
 augmentation part      199.8061894 magnetization 

  free energy =  -0.143705632265E+04  energy without entropy=  -0.143704452121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0807
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.5044: real time    3.5055
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6501: real time    3.6816

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1154645E-01  (-0.1222691E-01)
 number of electron     896.0000227 magnetization 
 augmentation part      199.8033950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  1.9520  1.9520  1.9706  1.9706  1.4392  1.4392  1.3705  1.3705  1.2314  0.7550
  0.7550  1.0016  0.8918  0.8918  0.8546  0.7652  0.5755  0.5755  0.5257  0.5257
  0.5525  0.4092  0.4092  0.4455  0.4455  0.2553  0.2553  0.2826  0.2826  0.3547
  0.3547  0.3793  0.3793  0.4031  0.4031  0.3438

  free energy =  -0.143706786911E+04  energy without entropy=  -0.143705624746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0616
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5048: real time    3.5051
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6324: real time    3.6614

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5701384E-03  (-0.7277985E-03)
 number of electron     896.0000227 magnetization 
 augmentation part      199.8034342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  1.9461  1.9461  1.9840  1.8973  1.5371  1.4726  1.3991  1.3991  1.2853  1.0621
  0.7927  0.7927  0.9179  0.9179  0.7448  0.7448  0.7250  0.5723  0.5723  0.5812
  0.3547  0.3547  0.4339  0.4339  0.5181  0.2209  0.2422  0.4240  0.4240  0.3374
  0.3374  0.4333  0.3422  0.3422  0.3689  0.3473  0.3512

  free energy =  -0.143706843925E+04  energy without entropy=  -0.143705664370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2521(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3973: real time    2.3977
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4679: real time    2.4937

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4788081E-04  (-0.8818205E-04)
 number of electron     896.0000227 magnetization 
 augmentation part      199.8034342 magnetization 

  free energy =  -0.143706848713E+04  energy without entropy=  -0.143705662294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.16902-16890.24204-17294.93168  -182.47692  -245.41174  -256.33264
  Hartree  2501.35792  2764.68264  2504.87570  -189.95264  -256.13481  -228.32400
  E(xc)   -3991.59815 -3993.15365 -3991.93515    -3.07154    -0.48282    -0.81523
  Local    2474.07384  1842.09584  2498.82163   390.27134   507.46034   481.17720
  n-local -2689.18538 -2689.18538 -2689.18538     0.00000     0.00000     0.00000
  augment  1408.97570  1408.97570  1408.97570     0.00000     0.00000     0.00000
  Kinetic 10512.49375 10513.55809 10501.98098    -6.23135     4.15846    -0.26433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.68282   -18.90027   -37.02968     8.53889     9.58942    -4.55899
  in kB     -18.95436   -13.42596   -26.30434     6.06567     6.81193    -3.23852
  external pressure =      -19.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.93 kB
  Total+kin.    -2.374       6.492      -6.920       2.235       4.914      -3.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06848713 eV

  energy  without entropy=    -1437.05662294  energy(sigma->0) =    -1437.06453240
 
 d Force =-0.2087633E+00[-0.359E+00,-0.586E-01]  d Energy =-0.2085679E+00-0.195E-03
 d Force = 0.6033527E+01[ 0.396E+01, 0.811E+01]  d Ewald  = 0.6034586E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.068487  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.669800 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5275: real time    0.5776
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4632.19       4584.38

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5806: real time   15.8110


--------------------------------------- Iteration   2522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0772
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7809: real time    3.7814
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9100: real time    3.9518

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2342940E+00  (-0.1051721E-01)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8161905 magnetization 

  free energy =  -0.143683414525E+04  energy without entropy=  -0.143681855565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0670
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.5380: real time    3.5384
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6687: real time    3.7015

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1138105E-01  (-0.1210586E-01)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8164111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  1.9882  1.9882  2.0052  1.9235  1.7988  1.4381  1.4381  1.3762  1.3762  1.0873
  1.0873  0.9194  0.9194  0.8761  0.6392  0.6392  0.7199  0.7199  0.5899  0.5899
  0.4241  0.4241  0.5451  0.5451  0.2307  0.2307  0.4449  0.4449  0.2688  0.4413
  0.4056  0.4056  0.3384  0.3384  0.3272  0.4066  0.3635  0.3625  0.3625

  free energy =  -0.143684552630E+04  energy without entropy=  -0.143683004302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0605
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4117: real time    3.4121
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0625: real time    0.0627
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5517: real time    3.5700

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5701030E-03  (-0.7233724E-03)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8167631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  1.9722  1.9722  1.8381  1.6612  1.6612  1.7157  1.6189  1.4150  1.4150  0.8940
  0.8940  0.8649  0.6703  0.6703  0.7234  0.7234  0.5738  0.5738  0.3797  0.3797
  0.4549  0.4549  0.5012  0.4561  0.4561  0.2364  0.2364  0.4145  0.4145  0.3325
  0.3325  0.2937  0.3482  0.3482  0.3691

  free energy =  -0.143684609641E+04  energy without entropy=  -0.143683070021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2522(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0638
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.4211: real time    2.4215
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4831: real time    2.5125

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6150216E-04  (-0.9682944E-04)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8167631 magnetization 

  free energy =  -0.143684615791E+04  energy without entropy=  -0.143683059472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.1983: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.59068-16894.09161-17286.35755  -184.07105  -239.41296  -240.56248
  Hartree  2494.06896  2760.03983  2509.80865  -192.71653  -255.39039  -218.15939
  E(xc)   -3991.75138 -3993.37125 -3992.27987    -3.09948    -0.47311    -0.78779
  Local    2493.31043  1851.43028  2486.18887   395.83384   500.79931   455.06323
  n-local -2690.35241 -2690.35241 -2690.35241     0.00000     0.00000     0.00000
  augment  1408.94342  1408.94342  1408.94342     0.00000     0.00000     0.00000
  Kinetic 10513.43198 10514.69032 10503.27219    -7.01067     4.44917     0.23763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.57116   -18.34289   -36.40818     8.93610     9.97201    -4.20880
  in kB     -18.87504   -13.03002   -25.86285     6.34784     7.08370    -2.98976
  external pressure =      -19.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.63 kB
  Total+kin.    -2.661       7.182      -6.417       2.302       5.167      -3.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.84615791 eV

  energy  without entropy=    -1436.83059472  energy(sigma->0) =    -1436.84097018
 
 d Force =-0.2223633E+00[-0.373E+00,-0.720E-01]  d Energy =-0.2223292E+00-0.341E-04
 d Force = 0.6695796E+01[ 0.462E+01, 0.877E+01]  d Ewald  = 0.6696780E+01-0.984E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.846158  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.447470 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5314: real time    0.5832
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4633.88       4583.67

    ORTHCH:  cpu time    0.2518: real time    0.2519
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5556: real time   15.7908


--------------------------------------- Iteration   2523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0579
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7736: real time    3.7741
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9027: real time    3.9239

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2424964E+00  (-0.8814622E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8329064 magnetization 

  free energy =  -0.143660360003E+04  energy without entropy=  -0.143658586459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0598
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5595: real time    3.5598
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6986: real time    3.7159

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1094813E-01  (-0.1175433E-01)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8333699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  1.9910  1.9910  1.8244  1.8244  1.6190  1.6190  1.4831  1.4831  1.5423  0.9964
  0.9964  0.9110  0.9110  0.6625  0.6625  0.7445  0.5638  0.5638  0.6273  0.4850
  0.4850  0.4033  0.4033  0.2305  0.2305  0.5067  0.5067  0.3503  0.3503  0.2737
  0.4570  0.3496  0.3496  0.3394  0.3785  0.3785  0.3938

  free energy =  -0.143661454816E+04  energy without entropy=  -0.143659664286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0601
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4474: real time    3.4479
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5776: real time    3.6052

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4922878E-03  (-0.7137239E-03)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8320095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  1.9840  1.9840  1.8230  1.8230  1.5453  1.5453  1.5925  1.5925  1.5143  1.0483
  1.0483  0.9269  0.7200  0.7200  0.7824  0.7824  0.5471  0.5471  0.5915  0.5915
  0.6284  0.2350  0.2350  0.2389  0.3669  0.3669  0.4101  0.4101  0.4743  0.4743
  0.4970  0.3384  0.3384  0.3552  0.3552  0.3428  0.3937  0.3937

  free energy =  -0.143661504045E+04  energy without entropy=  -0.143659712742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2523(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0726
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3918: real time    2.3920
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4618: real time    2.4913

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1987392E-04  (-0.8490944E-04)
 number of electron     896.0000255 magnetization 
 augmentation part      199.8320095 magnetization 

  free energy =  -0.143661506032E+04  energy without entropy=  -0.143659722139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.92415-16899.30743-17277.16682  -184.24048  -234.13588  -224.17647
  Hartree  2486.74729  2754.50579  2514.82364  -194.42469  -254.51860  -207.54378
  E(xc)   -3991.90252 -3993.58368 -3992.61279    -3.09206    -0.45543    -0.75668
  Local    2512.38868  1863.01526  2472.83547   398.88412   494.53583   427.81710
  n-local -2691.47107 -2691.47107 -2691.47107     0.00000     0.00000     0.00000
  augment  1408.92380  1408.92380  1408.92380     0.00000     0.00000     0.00000
  Kinetic 10514.38199 10515.77983 10504.53233    -7.76245     4.73115     0.87437
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.48745   -17.76898   -35.76690     9.36444    10.15708    -3.78545
  in kB     -18.81558   -12.62234   -25.40731     6.65211     7.21516    -2.68903
  external pressure =      -18.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.33 kB
  Total+kin.    -2.971       7.884      -5.893       2.430       5.321      -2.853


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.61506032 eV

  energy  without entropy=    -1436.59722139  energy(sigma->0) =    -1436.60911401
 
 d Force =-0.2308963E+00[-0.381E+00,-0.812E-01]  d Energy =-0.2310976E+00 0.201E-03
 d Force = 0.7357929E+01[ 0.528E+01, 0.943E+01]  d Ewald  = 0.7358784E+01-0.855E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1119


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.615060  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.216373 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5294: real time    0.6877
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4635.70       4586.20

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5848: real time   15.9076


--------------------------------------- Iteration   2524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7800: real time    3.7804
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9098: real time    3.9361

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2420313E+00  (-0.6280462E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.8463214 magnetization 

  free energy =  -0.143637300919E+04  energy without entropy=  -0.143635557904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0646
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5989: real time    3.5993
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7292: real time    3.7596

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9533302E-02  (-0.1023351E-01)
 number of electron     896.0000241 magnetization 
 augmentation part      199.8476013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.0263  2.0263  1.7315  1.7315  1.8218  1.6980  1.3223  1.3223  1.0878  1.0878
  0.9743  0.9743  0.8794  0.6480  0.6480  0.7304  0.5253  0.5253  0.1729  0.3855
  0.3855  0.5051  0.4475  0.4475  0.4596  0.4596  0.3865  0.3865  0.2874  0.2874
  0.2786  0.3133  0.4208  0.3718  0.3718

  free energy =  -0.143638254249E+04  energy without entropy=  -0.143636511018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0693
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5294: real time    3.5300
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0629
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6606: real time    3.6972

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4225182E-03  (-0.6536151E-03)
 number of electron     896.0000241 magnetization 
 augmentation part      199.8471309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.0538  2.0538  1.7396  1.7396  1.8123  1.7344  1.4035  1.4035  1.2134  1.2134
  0.9565  0.9565  0.9234  0.6988  0.6988  0.7328  0.5308  0.5308  0.1826  0.4971
  0.4971  0.3798  0.3798  0.4082  0.4082  0.5136  0.2880  0.2880  0.2777  0.3880
  0.3880  0.3371  0.3371  0.4338  0.4293  0.4293

  free energy =  -0.143638296501E+04  energy without entropy=  -0.143636553557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2524(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0618
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4279: real time    2.4284
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4899: real time    2.5173

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1829707E-04  (-0.8944087E-04)
 number of electron     896.0000241 magnetization 
 augmentation part      199.8471309 magnetization 

  free energy =  -0.143638298331E+04  energy without entropy=  -0.143636570688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0349: real time    0.0349
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0622: real time    0.0623
    FORHAR:  cpu time    0.0426: real time    0.0429
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.02196-16905.99936-17267.39379  -183.03506  -229.65175  -207.23151
  Hartree  2479.55288  2747.79473  2520.48241  -195.12327  -254.04835  -196.70278
  E(xc)   -3992.04123 -3993.77677 -3992.91848    -3.05869    -0.43192    -0.72287
  Local    2531.04783  1877.32147  2458.27313   399.43389   489.31927   399.76438
  n-local -2692.50626 -2692.50626 -2692.50626     0.00000     0.00000     0.00000
  augment  1408.95299  1408.95299  1408.95299     0.00000     0.00000     0.00000
  Kinetic 10515.30877 10516.78326 10505.67738    -8.43197     5.00156     1.62387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.33846   -17.06142   -35.06410     9.78489    10.18880    -3.26891
  in kB     -18.70974   -12.11972   -24.90807     6.95078     7.23770    -2.32209
  external pressure =      -18.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.04 kB
  Total+kin.    -3.233       8.676      -5.318       2.594       5.403      -2.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.38298331 eV

  energy  without entropy=    -1436.36570688  energy(sigma->0) =    -1436.37722450
 
 d Force =-0.2316171E+00[-0.380E+00,-0.835E-01]  d Energy =-0.2320770E+00 0.460E-03
 d Force = 0.8015970E+01[ 0.594E+01, 0.101E+02]  d Ewald  = 0.8016712E+01-0.742E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.382983  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.984296 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5259: real time    0.5766
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4634.86       4584.52

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.7222: real time   15.9591


--------------------------------------- Iteration   2525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0660
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7830: real time    3.7834
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9123: real time    3.9417

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2321919E+00  (-0.6349025E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8599800 magnetization 

  free energy =  -0.143615077314E+04  energy without entropy=  -0.143613749925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0637
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5430: real time    3.5434
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6828: real time    3.7034

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9477513E-02  (-0.1054379E-01)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8588121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8276
  2.0875  2.0875  1.9711  1.7350  1.7350  1.6650  1.3908  1.3908  1.3903  1.3903
  1.0042  1.0042  0.9097  0.9097  0.9036  0.7498  0.6890  0.5221  0.5221  0.2116
  0.4265  0.4265  0.3652  0.3652  0.5331  0.4667  0.4667  0.2902  0.2902  0.3344
  0.3344  0.3370  0.3783  0.3783  0.3803  0.4716  0.4716  0.4628

  free energy =  -0.143616025065E+04  energy without entropy=  -0.143614705766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0586
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.6025: real time    3.6030
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7420: real time    3.7588

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5745601E-03  (-0.7577846E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8586018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8324
  2.2575  2.0710  2.0710  1.7389  1.7389  1.5835  1.5835  1.3534  1.3534  1.3143
  1.0628  1.0628  0.9348  0.9348  0.8613  0.7444  0.7444  0.7552  0.5143  0.5143
  0.2120  0.4140  0.4140  0.4815  0.4815  0.3638  0.3638  0.4918  0.4918  0.2926
  0.2926  0.3328  0.3328  0.3750  0.3750  0.3359  0.4116  0.4116  0.3953

  free energy =  -0.143616082521E+04  energy without entropy=  -0.143614772009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2525(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0744
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.2460: real time    3.2463
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.3810: real time    3.4160

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) : 0.8083107E-04  (-0.1866752E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8606097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8344
  2.3176  2.1049  1.9504  1.9504  1.8990  1.4238  1.3256  1.3256  1.1073  1.1073
  1.0100  1.0100  0.8856  0.8856  0.7477  0.7477  0.5161  0.5161  0.4701  0.4701
  0.2578  0.2578  0.3167  0.3167  0.3841  0.3841  0.4112  0.4112  0.4469  0.4469
  0.3312  0.3495  0.3495  0.3848  0.3848

  free energy =  -0.143616074438E+04  energy without entropy=  -0.143614773567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2525(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0611
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.4583: real time    2.4587
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5206: real time    2.5492

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.6567471E-04  (-0.6980478E-04)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8606097 magnetization 

  free energy =  -0.143616067870E+04  energy without entropy=  -0.143614757597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5583: real time    0.5598
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0399: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.72124-16914.27930-17257.07520  -180.54533  -226.00182  -189.79932
  Hartree  2472.87052  2739.39872  2526.37463  -194.91261  -254.15176  -185.43413
  E(xc)   -3992.18247 -3993.97899 -3993.21378    -3.00090    -0.39568    -0.69039
  Local    2548.57134  1894.75328  2442.84080   397.62530   485.44734   370.80970
  n-local -2693.33717 -2693.33717 -2693.33717     0.00000     0.00000     0.00000
  augment  1408.94300  1408.94300  1408.94300     0.00000     0.00000     0.00000
  Kinetic 10516.08711 10517.61483 10506.59828    -8.99863     5.21499     2.43283
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.40038   -16.51710   -34.50091    10.16784    10.11306    -2.68131
  in kB     -18.75372   -11.73306   -24.50800     7.22281     7.18390    -1.90469
  external pressure =      -18.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.29 kB
  Total+kin.    -3.636       9.342      -4.834       2.780       5.443      -2.011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.16067870 eV

  energy  without entropy=    -1436.14757597  energy(sigma->0) =    -1436.15631113
 
 d Force =-0.2220237E+00[-0.368E+00,-0.761E-01]  d Energy =-0.2223046E+00 0.281E-03
 d Force = 0.8660100E+01[ 0.657E+01, 0.107E+02]  d Ewald  = 0.8660735E+01-0.634E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.160679  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.761991 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5212: real time    0.5947
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4641.61       4584.09

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   19.1665: real time   19.4629


--------------------------------------- Iteration   2526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7858: real time    3.7863
       DOS:  cpu time    0.0020: real time    0.0080
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9120: real time    3.9425

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2120997E+00  (-0.7613529E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.8665005 magnetization 

  free energy =  -0.143594864468E+04  energy without entropy=  -0.143594377203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0604
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5606: real time    3.5719
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6975: real time    3.7287

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1063349E-01  (-0.1135689E-01)
 number of electron     896.0000029 magnetization 
 augmentation part      199.8694621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8332
  2.3547  2.1083  1.9867  1.9518  1.9518  1.3247  1.3247  1.2015  1.2015  1.1054
  1.1054  1.0445  1.0445  0.9164  0.7098  0.7098  0.6373  0.6373  0.4950  0.4950
  0.5503  0.5299  0.4213  0.4213  0.2644  0.2644  0.3087  0.3087  0.3813  0.3813
  0.4239  0.4239  0.3147  0.4196  0.3410  0.3842  0.3842

  free energy =  -0.143595927817E+04  energy without entropy=  -0.143595426763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0606
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5027: real time    3.5031
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6357: real time    3.6587

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5486769E-03  (-0.6882376E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.8687782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8355
  2.3662  2.1042  1.9552  1.9552  1.9634  1.3655  1.3655  1.3829  1.3829  1.0896
  1.0896  1.0649  1.0649  0.8576  0.7191  0.7191  0.7822  0.6334  0.4957  0.4957
  0.5355  0.2718  0.2718  0.3070  0.3070  0.4120  0.4120  0.3817  0.3817  0.4335
  0.4335  0.4373  0.4373  0.4208  0.4208  0.3470  0.3470  0.3367

  free energy =  -0.143595982685E+04  energy without entropy=  -0.143595481563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2526(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0623
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3701: real time    2.3705
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4415: real time    2.4600

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2129532E-04  (-0.8397924E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.8687782 magnetization 

  free energy =  -0.143595984815E+04  energy without entropy=  -0.143595482041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0666: real time    0.0669
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.84169-16924.25469-17246.25156  -176.89777  -223.20201  -171.96982
  Hartree  2466.14215  2730.54388  2532.38580  -193.81821  -254.31245  -174.00026
  E(xc)   -3992.30527 -3994.16222 -3993.47794    -2.91514    -0.35017    -0.66550
  Local    2565.49888  1914.26911  2426.75638   393.60354   482.42766   341.32180
  n-local -2693.99450 -2693.99450 -2693.99450     0.00000     0.00000     0.00000
  augment  1408.93905  1408.93905  1408.93905     0.00000     0.00000     0.00000
  Kinetic 10516.70821 10518.29691 10507.30999    -9.44028     5.34690     3.28748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.48464   -15.99394   -33.96426    10.53215     9.90993    -2.02630
  in kB     -18.81358   -11.36142   -24.12679     7.48160     7.03960    -1.43940
  external pressure =      -18.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.53 kB
  Total+kin.    -4.039       9.976      -4.360       3.008       5.421      -1.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.95984815 eV

  energy  without entropy=    -1435.95482041  energy(sigma->0) =    -1435.95817223
 
 d Force =-0.2006319E+00[-0.344E+00,-0.575E-01]  d Energy =-0.2008306E+00 0.199E-03
 d Force = 0.9271741E+01[ 0.718E+01, 0.114E+02]  d Ewald  = 0.9272308E+01-0.567E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.959848  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.561161 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5117: real time    0.5704
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4643.86       4582.55

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time   15.6186: real time   15.8396


--------------------------------------- Iteration   2527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0586
    SETDIJ:  cpu time    0.0248: real time    0.0254
     EDDAV:  cpu time    3.8734: real time    3.8737
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9988: real time    4.0221

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.1804375E+00  (-0.1067625E-01)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8766584 magnetization 

  free energy =  -0.143577938930E+04  energy without entropy=  -0.143578482563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5946: real time    3.5950
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7316: real time    3.7522

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1206901E-01  (-0.1285374E-01)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8749063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8577
  2.2279  2.0708  2.0708  1.8493  1.8493  1.6250  1.6250  1.3272  1.3272  1.0962
  1.0524  0.9710  0.7968  0.7968  0.6526  0.6526  0.6832  0.6832  0.5383  0.5383
  0.2498  0.3058  0.3058  0.4382  0.4382  0.3819  0.3819  0.4520  0.4520  0.2989
  0.4002  0.4002  0.3627  0.3627  0.3542

  free energy =  -0.143579145832E+04  energy without entropy=  -0.143579693681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0760
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5615: real time    3.5621
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6998: real time    3.7305

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4934246E-03  (-0.7923628E-03)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8762808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8543
  2.2669  2.0707  2.0707  1.8450  1.8450  1.6209  1.6209  1.3356  1.3356  1.1920
  1.0064  1.0064  0.8934  0.8934  0.6857  0.6857  0.6766  0.6766  0.5205  0.5205
  0.2559  0.3025  0.3025  0.4432  0.4432  0.3763  0.3763  0.2971  0.4404  0.4404
  0.3538  0.3538  0.4004  0.4004  0.4002  0.4002

  free energy =  -0.143579195174E+04  energy without entropy=  -0.143579742794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2527(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0743
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.6115: real time    2.6118
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6939: real time    2.7138

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1381929E-04  (-0.9943288E-04)
 number of electron     895.9999902 magnetization 
 augmentation part      199.8762808 magnetization 

  free energy =  -0.143579193792E+04  energy without entropy=  -0.143579740667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5607: real time    0.5611
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.19076-16936.01589-17234.96558  -172.24979  -221.24321  -153.85056
  Hartree  2459.83770  2720.15779  2538.81885  -191.55096  -255.02964  -162.43759
  E(xc)   -3992.40331 -3994.31409 -3993.70198    -2.80243    -0.30206    -0.64468
  Local    2581.09890  1936.97972  2409.70733   387.18543   480.80785   311.51999
  n-local -2694.39388 -2694.39388 -2694.39388     0.00000     0.00000     0.00000
  augment  1408.95585  1408.95585  1408.95585     0.00000     0.00000     0.00000
  Kinetic 10517.16924 10518.81065 10507.79743    -9.74333     5.39026     4.10171
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.55773   -15.45134   -33.41345    10.83892     9.62320    -1.31114
  in kB     -18.86550   -10.97599   -23.73552     7.69952     6.83592    -0.93138
  external pressure =      -17.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.77 kB
  Total+kin.    -4.411      10.602      -3.869       3.255       5.362      -0.983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79193792 eV

  energy  without entropy=    -1435.79740667  energy(sigma->0) =    -1435.79376084
 
 d Force =-0.1674081E+00[-0.308E+00,-0.269E-01]  d Energy =-0.1679102E+00 0.502E-03
 d Force = 0.9823699E+01[ 0.771E+01, 0.119E+02]  d Ewald  = 0.9824252E+01-0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.791938  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.393251 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5241: real time    0.5850
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4645.69       4583.67

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time   16.0559: real time   16.2778


--------------------------------------- Iteration   2528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7908: real time    3.7911
       DOS:  cpu time    0.0021: real time    0.2339
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9181: real time    4.1745

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1381776E+00  (-0.1033950E-01)
 number of electron     895.9999811 magnetization 
 augmentation part      199.8814035 magnetization 

  free energy =  -0.143565377416E+04  energy without entropy=  -0.143567072277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.1218
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6075: real time    3.6079
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7345: real time    3.8234

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1194910E-01  (-0.1283131E-01)
 number of electron     895.9999811 magnetization 
 augmentation part      199.8759763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8600
  2.1691  2.1691  2.0861  1.8321  1.8321  1.8397  1.8397  1.3461  1.3461  1.0793
  1.0793  1.1062  1.1062  0.9416  0.6902  0.6902  0.7190  0.7092  0.5125  0.5125
  0.5525  0.4686  0.4686  0.2495  0.3034  0.3034  0.4838  0.4838  0.3581  0.3581
  0.2928  0.4665  0.3519  0.3519  0.3435  0.4360  0.4015  0.4015

  free energy =  -0.143566572326E+04  energy without entropy=  -0.143568260769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0616
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5104: real time    3.5107
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6484: real time    3.6667

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5261160E-03  (-0.7716073E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.8786069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8562
  2.1996  2.1996  2.1556  1.8878  1.8878  1.7590  1.7590  1.3501  1.3501  1.0910
  1.0910  1.1456  1.0177  1.0177  0.7090  0.7090  0.7677  0.6746  0.5283  0.5283
  0.5623  0.5623  0.5422  0.4783  0.4783  0.2729  0.2729  0.2659  0.3158  0.3158
  0.3579  0.3579  0.3330  0.3441  0.4525  0.4028  0.4028  0.4225  0.4225

  free energy =  -0.143566624938E+04  energy without entropy=  -0.143568295789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2528(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0632
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.4998: real time    2.5001
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5693: real time    2.5910

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3883366E-04  (-0.9907093E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.8786069 magnetization 

  free energy =  -0.143566628821E+04  energy without entropy=  -0.143568310113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5689: real time    0.5691
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0633: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.56487-16949.62736-17223.26041  -166.78183  -220.10384  -135.56504
  Hartree  2454.06898  2708.49065  2545.61626  -188.45881  -256.10543  -150.97124
  E(xc)   -3992.48104 -3994.43973 -3993.88899    -2.66881    -0.25428    -0.62878
  Local    2594.93643  1962.53252  2391.62658   378.85670   480.44088   281.79340
  n-local -2694.45386 -2694.45386 -2694.45386     0.00000     0.00000     0.00000
  augment  1408.96218  1408.96218  1408.96218     0.00000     0.00000     0.00000
  Kinetic 10517.43357 10519.12351 10508.02511    -9.86879     5.32119     4.82331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.73010   -15.04357   -33.00461    11.07846     9.29852    -0.54835
  in kB     -18.98795   -10.68632   -23.44510     7.86967     6.60528    -0.38952
  external pressure =      -17.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.94 kB
  Total+kin.    -4.822      11.103      -3.473       3.521       5.291      -0.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.66628821 eV

  energy  without entropy=    -1435.68310113  energy(sigma->0) =    -1435.67189252
 
 d Force =-0.1250490E+00[-0.264E+00, 0.142E-01]  d Energy =-0.1256497E+00 0.601E-03
 d Force = 0.1028000E+02[ 0.815E+01, 0.124E+02]  d Ewald  = 0.1028058E+02-0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.666288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.267601 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5256: real time    0.5914
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4648.92       4580.44

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.8055: real time   16.3262


--------------------------------------- Iteration   2529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0573
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7875: real time    3.7878
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9125: real time    3.9341

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8688094E-01  (-0.6598671E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8782008 magnetization 

  free energy =  -0.143557936844E+04  energy without entropy=  -0.143560607758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0698
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6393: real time    3.6409
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8047

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9585067E-02  (-0.1036783E-01)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8809028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8635
  2.3232  2.2607  2.2607  2.0011  2.0011  1.5684  1.5684  1.5566  1.0752  1.0752
  1.0180  1.0180  0.7795  0.7795  0.8094  0.6749  0.5878  0.5878  0.6269  0.6083
  0.3020  0.3020  0.2550  0.2550  0.3719  0.3719  0.4392  0.4392  0.3311  0.3311
  0.4665  0.4131  0.4131  0.3928  0.4101  0.4101

  free energy =  -0.143558895350E+04  energy without entropy=  -0.143561559807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0816
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4274: real time    3.4277
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5705: real time    3.6027

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2885990E-03  (-0.6297429E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8795367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8606
  2.2838  2.2838  2.2908  2.0074  2.0074  1.6070  1.6070  1.3797  1.3284  1.0670
  1.0670  0.9672  0.8449  0.8449  0.8005  0.6176  0.6176  0.6265  0.6093  0.5995
  0.3234  0.3234  0.2461  0.3855  0.3855  0.4469  0.4469  0.2946  0.2946  0.4125
  0.4125  0.4458  0.4145  0.4145  0.4227  0.3482  0.3667

  free energy =  -0.143558924210E+04  energy without entropy=  -0.143561604669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2529(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0596
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4434: real time    2.4437
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5049: real time    2.5312

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1996246E-04  (-0.7976794E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8795367 magnetization 

  free energy =  -0.143558926206E+04  energy without entropy=  -0.143561608664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17346.76165-16965.10938-17211.18035  -160.68772  -219.75657  -117.25128
  Hartree  2448.89369  2695.66180  2552.49968  -184.56981  -257.73100  -139.62228
  E(xc)   -3992.51853 -3994.52153 -3994.02356    -2.51915    -0.20607    -0.61667
  Local    2606.88156  1990.87819  2372.91587   368.74127   481.59949   252.33866
  n-local -2694.24041 -2694.24041 -2694.24041     0.00000     0.00000     0.00000
  augment  1409.01393  1409.01393  1409.01393     0.00000     0.00000     0.00000
  Kinetic 10517.47543 10519.25208 10508.00452    -9.79658     5.12426     5.39727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.88746   -14.69681   -32.64180    11.16802     9.03012     0.24569
  in kB     -19.09973   -10.44000   -23.18737     7.93330     6.41462     0.17453
  external pressure =      -17.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.08 kB
  Total+kin.    -5.184      11.524      -3.107       3.751       5.267       0.131


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.58926206 eV

  energy  without entropy=    -1435.61608664  energy(sigma->0) =    -1435.59820359
 
 d Force =-0.7683415E-01[-0.215E+00, 0.614E-01]  d Energy =-0.7702615E-01 0.192E-03
 d Force = 0.1059806E+02[ 0.844E+01, 0.128E+02]  d Ewald  = 0.1059869E+02-0.632E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.589262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.190575 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5236: real time    0.5862
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4649.06       4578.61

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.7122: real time   15.9407


--------------------------------------- Iteration   2530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0697
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8501: real time    3.8505
       DOS:  cpu time    0.0018: real time    0.0052
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9757: real time    4.0127

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3551312E-01  (-0.5230499E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.8794224 magnetization 

  free energy =  -0.143555372898E+04  energy without entropy=  -0.143558785845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.1003
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8001: real time    3.8478

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8417278E-02  (-0.9141241E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.8751008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8492
  2.3005  2.2738  2.2738  1.9962  1.9962  1.5986  1.5986  1.3949  1.3949  1.0899
  1.0899  0.9214  0.9214  0.9738  0.8031  0.5560  0.5560  0.6215  0.6215  0.6480
  0.6480  0.5553  0.3251  0.3251  0.2528  0.2751  0.2751  0.4683  0.4683  0.3663
  0.3663  0.3923  0.3923  0.3521  0.3800  0.3800  0.4381  0.4148  0.4148

  free energy =  -0.143556214626E+04  energy without entropy=  -0.143559629441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5344: real time    3.5347
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6816: real time    3.7030

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3616895E-03  (-0.5188812E-03)
 number of electron     895.9999903 magnetization 
 augmentation part      199.8755527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8538
  2.3245  2.3245  2.1570  2.0579  1.8537  1.6036  1.2952  1.2952  1.2225  0.8141
  0.8141  0.9482  0.8799  0.8799  0.6768  0.6768  0.6606  0.5225  0.5225  0.5449
  0.5449  0.4768  0.4768  0.3538  0.3538  0.4324  0.4324  0.2661  0.2964  0.2964
  0.3375  0.3605  0.3605  0.4026  0.4168

  free energy =  -0.143556250795E+04  energy without entropy=  -0.143559660505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2530(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0594
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2218: real time    2.2220
       DOS:  cpu time    0.0019: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    2.2832: real time    2.3176

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4344333E-04  (-0.5462508E-04)
 number of electron     895.9999903 magnetization 
 augmentation part      199.8755527 magnetization 

  free energy =  -0.143556255140E+04  energy without entropy=  -0.143559672994E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0635: real time    0.0653
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.58680-16982.42642-17198.77273  -154.16590  -220.17759   -99.05271
  Hartree  2444.47382  2682.06923  2559.56215  -179.97442  -259.92594  -128.38557
  E(xc)   -3992.52907 -3994.56014 -3994.11276    -2.34629    -0.15937    -0.61060
  Local    2616.60680  2021.54779  2353.57145   357.23753   484.24298   223.28822
  n-local -2693.72982 -2693.72982 -2693.72982     0.00000     0.00000     0.00000
  augment  1409.07828  1409.07828  1409.07828     0.00000     0.00000     0.00000
  Kinetic 10517.35739 10519.20770 10507.78978    -9.56191     4.77615     5.78910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.96088   -14.44487   -32.24513    11.18902     8.75623     1.02845
  in kB     -19.15188   -10.26103   -22.90559     7.94821     6.22006     0.73057
  external pressure =      -17.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.23 kB
  Total+kin.    -5.442      11.835      -2.716       4.004       5.238       0.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.56255140 eV

  energy  without entropy=    -1435.59672994  energy(sigma->0) =    -1435.57394424
 
 d Force =-0.2652660E-01[-0.165E+00, 0.112E+00]  d Energy =-0.2671067E-01 0.184E-03
 d Force = 0.1073383E+02[ 0.853E+01, 0.129E+02]  d Ewald  = 0.1073449E+02-0.662E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.562551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.163864 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5272: real time    0.5948
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4649.06       4576.78

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.6737: real time   15.9641


--------------------------------------- Iteration   2531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0899
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7869: real time    3.7873
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9127: real time    3.9666

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1231070E-01  (-0.5078776E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8714534 magnetization 

  free energy =  -0.143557481866E+04  energy without entropy=  -0.143561272620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.1099
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    3.6315: real time    3.6318
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8378

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8336012E-02  (-0.8969525E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8661516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8488
  2.3460  2.3460  2.1326  1.8461  1.7493  1.6685  1.6685  1.2285  1.2285  0.9500
  0.9500  0.9287  0.9287  0.6929  0.6929  0.7739  0.7739  0.5392  0.5392  0.6288
  0.6288  0.2393  0.4861  0.4861  0.3610  0.3610  0.2983  0.2983  0.3813  0.3813
  0.3491  0.3620  0.3620  0.4535  0.4535  0.4866  0.4071

  free energy =  -0.143558315467E+04  energy without entropy=  -0.143562090509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.4868: real time    3.4871
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6243: real time    3.6429

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3474686E-03  (-0.5118619E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8673323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8437
  2.3336  2.3336  2.1407  1.8316  1.6790  1.6790  1.6132  1.6132  1.0176  1.0176
  1.0263  1.0263  0.9160  0.6829  0.6829  0.7726  0.7726  0.5302  0.5302  0.6286
  0.6286  0.4972  0.4972  0.2524  0.3811  0.3811  0.2734  0.2980  0.3605  0.3605
  0.3400  0.3617  0.3617  0.4193  0.4193  0.4810  0.4810  0.4398

  free energy =  -0.143558350214E+04  energy without entropy=  -0.143562143603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2531(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2059: real time    2.2062
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2767: real time    2.2934

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3088171E-04  (-0.5316365E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8673323 magnetization 

  free energy =  -0.143558353302E+04  energy without entropy=  -0.143562131932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5574: real time    0.5575
    STRESS:  cpu time    0.1975: real time    0.1976
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17356.86336-17001.47889-17186.09112  -147.41008  -221.35414   -81.10958
  Hartree  2440.86407  2667.38833  2567.16479  -174.71155  -262.43118  -117.49180
  E(xc)   -3992.52134 -3994.56778 -3994.16961    -2.15793    -0.11409    -0.60137
  Local    2623.83863  2054.73642  2333.17769   344.51134   488.13321   195.04421
  n-local -2692.95956 -2692.95956 -2692.95956     0.00000     0.00000     0.00000
  augment  1409.14181  1409.14181  1409.14181     0.00000     0.00000     0.00000
  Kinetic 10517.03927 10518.97303 10507.37905    -9.16371     4.29818     5.95187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.09195   -14.39812   -31.98844    11.06807     8.53198     1.79333
  in kB     -19.24499   -10.22782   -22.72325     7.86229     6.06076     1.27390
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.28 kB
  Total+kin.    -5.692      11.955      -2.428       4.225       5.238       1.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.58353302 eV

  energy  without entropy=    -1435.62131932  energy(sigma->0) =    -1435.59612845
 
 d Force = 0.2116323E-01[-0.118E+00, 0.161E+00]  d Energy = 0.2098162E-01 0.182E-03
 d Force = 0.1064701E+02[ 0.840E+01, 0.129E+02]  d Ewald  = 0.1064763E+02-0.622E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.583533  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.184846 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5288: real time    0.5925
    FEWALD:  cpu time    0.0093: real time    0.0095

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4647.09       4577.62

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   15.5257: real time   15.8261


--------------------------------------- Iteration   2532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0612
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7728: real time    3.7731
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0027: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9000: real time    3.9253

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5438659E-01  (-0.4242106E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.8593763 magnetization 

  free energy =  -0.143563788873E+04  energy without entropy=  -0.143567502665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0713
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.5899: real time    3.5902
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7155: real time    3.7548

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7439249E-02  (-0.8068156E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.8541546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8377
  2.2907  2.2907  1.9137  1.9137  1.7656  1.7656  1.6147  1.2617  1.2617  0.9213
  0.9213  0.6367  0.6367  0.7245  0.6741  0.6741  0.5137  0.5137  0.5309  0.5309
  0.5205  0.4719  0.4719  0.4184  0.4184  0.2755  0.3015  0.3015  0.3836  0.3836
  0.4458  0.4458  0.3599  0.3599  0.4056

  free energy =  -0.143564532797E+04  energy without entropy=  -0.143568246900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0673
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4384: real time    3.4386
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5666: real time    3.5997

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3434795E-03  (-0.4488558E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.8553722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8412
  2.2938  2.2938  1.9026  1.9026  1.8644  1.8644  1.5493  1.3327  1.3327  0.9308
  0.9308  0.7022  0.7022  0.5155  0.5155  0.6997  0.6997  0.7247  0.5509  0.5509
  0.4774  0.4774  0.2783  0.2992  0.2992  0.3749  0.3749  0.4152  0.4152  0.5248
  0.3640  0.3640  0.4423  0.4423  0.4528  0.4229

  free energy =  -0.143564567145E+04  energy without entropy=  -0.143568306443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2532(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0599
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2200: real time    2.2203
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2910: real time    2.3086

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2291757E-04  (-0.5128570E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.8553722 magnetization 

  free energy =  -0.143564569437E+04  energy without entropy=  -0.143568307242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5621: real time    0.5625
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17359.44257-17022.10166-17173.20006  -140.60178  -223.28449   -63.55247
  Hartree  2438.29980  2651.94420  2574.72511  -169.00418  -265.40951  -106.74243
  E(xc)   -3992.48985 -3994.53957 -3994.18978    -1.95026    -0.07221    -0.58648
  Local    2628.24644  2089.95320  2312.47329   331.05439   493.39013   167.49449
  n-local -2691.98145 -2691.98145 -2691.98145     0.00000     0.00000     0.00000
  augment  1409.20871  1409.20871  1409.20871     0.00000     0.00000     0.00000
  Kinetic 10516.60639 10518.63226 10506.85451    -8.64832     3.70298     5.87701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.18401   -14.51578   -31.74115    10.84985     8.32689     2.49013
  in kB     -19.31039   -10.31141   -22.54758     7.70728     5.91507     1.76888
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.30 kB
  Total+kin.    -5.862      11.908      -2.153       4.439       5.240       1.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64569437 eV

  energy  without entropy=    -1435.68307242  energy(sigma->0) =    -1435.65815372
 
 d Force = 0.6233178E-01[-0.792E-01, 0.204E+00]  d Energy = 0.6216135E-01 0.170E-03
 d Force = 0.1031046E+02[ 0.802E+01, 0.126E+02]  d Ewald  = 0.1031096E+02-0.499E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1227


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.645694  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.247007 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5374: real time    0.6059
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4647.23       4574.39

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.4223: real time   15.6935


--------------------------------------- Iteration   2533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0763
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7175: real time    3.7178
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8434: real time    3.8845

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8742951E-01  (-0.3499984E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.8449030 magnetization 

  free energy =  -0.143573310096E+04  energy without entropy=  -0.143576606615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0742
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6659: real time    3.6663
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7971: real time    3.8359

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6140299E-02  (-0.6770760E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.8411694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8392
  2.2972  2.2972  2.0392  1.9407  1.9407  1.8736  1.4552  1.3594  1.3594  0.9089
  0.9089  0.8503  0.8503  0.7806  0.7806  0.7779  0.5392  0.5392  0.6412  0.5346
  0.5346  0.4812  0.4812  0.3856  0.3856  0.2881  0.2881  0.2885  0.4178  0.4178
  0.4741  0.3777  0.3777  0.4341  0.4341  0.3680  0.3680  0.4131

  free energy =  -0.143573924126E+04  energy without entropy=  -0.143577217597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0614
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3337: real time    3.3340
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4723: real time    3.4900

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2583404E-03  (-0.3571543E-03)
 number of electron     896.0000193 magnetization 
 augmentation part      199.8419827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8381
  2.3275  2.3275  2.1372  1.8993  1.8993  1.9060  1.4679  1.3821  1.3821  0.9912
  0.9912  0.7975  0.7975  0.8129  0.8129  0.8251  0.5306  0.5306  0.6358  0.5359
  0.5359  0.3749  0.3749  0.4914  0.4914  0.2694  0.2694  0.4141  0.4141  0.4974
  0.4566  0.4434  0.4434  0.3169  0.3777  0.3777  0.4100  0.3678  0.3678

  free energy =  -0.143573949960E+04  energy without entropy=  -0.143577226970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2533(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0663
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.0496: real time    2.0498
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1116: real time    2.1436

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.2113183E-04  (-0.3511146E-04)
 number of electron     896.0000193 magnetization 
 augmentation part      199.8419827 magnetization 

  free energy =  -0.143573952073E+04  energy without entropy=  -0.143577227655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17360.20601-17044.07027-17160.17761  -133.90467  -225.97748   -46.49309
  Hartree  2436.64795  2636.12351  2582.47075  -163.01861  -268.90236   -96.48878
  E(xc)   -3992.43682 -3994.47887 -3994.17397    -1.72570    -0.03212    -0.56910
  Local    2629.98505  2126.72417  2291.44286   317.21202   500.06595   141.10279
  n-local -2690.87921 -2690.87921 -2690.87921     0.00000     0.00000     0.00000
  augment  1409.30152  1409.30152  1409.30152     0.00000     0.00000     0.00000
  Kinetic 10516.05854 10518.19083 10506.21394    -8.04572     3.03804     5.59239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.16046   -14.71981   -31.43321    10.51732     8.19204     3.14421
  in kB     -19.29366   -10.45634   -22.32884     7.47107     5.81928     2.23352
  external pressure =      -17.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.34 kB
  Total+kin.    -5.896      11.749      -1.845       4.625       5.278       1.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73952073 eV

  energy  without entropy=    -1435.77227655  energy(sigma->0) =    -1435.75043934
 
 d Force = 0.9416601E-01[-0.495E-01, 0.238E+00]  d Energy = 0.9382636E-01 0.340E-03
 d Force = 0.9709003E+01[ 0.736E+01, 0.121E+02]  d Ewald  = 0.9709277E+01-0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.739521  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.340833 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5165: real time    0.5930
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4645.83       4576.64

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.1518: real time   15.4482


--------------------------------------- Iteration   2534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0701
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7471: real time    3.7474
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8738: real time    3.9061

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1073788E+00  (-0.3583920E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8339424 magnetization 

  free energy =  -0.143584687838E+04  energy without entropy=  -0.143587139979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6387: real time    3.6391
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7677: real time    3.8048

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6573300E-02  (-0.7217512E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8249666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8605
  2.3429  2.3429  2.1767  1.8741  1.8741  1.7258  1.7258  1.3133  1.3133  0.9097
  0.9097  0.7858  0.7858  0.8370  0.8370  0.5411  0.5411  0.5659  0.5659  0.4430
  0.4430  0.4985  0.4985  0.5153  0.2859  0.4017  0.4017  0.4549  0.4549  0.3363
  0.3478  0.3478  0.3978  0.3978  0.3929  0.3929

  free energy =  -0.143585345168E+04  energy without entropy=  -0.143587800298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0700
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4386: real time    3.4388
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5768: real time    3.6027

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2616116E-03  (-0.3918335E-03)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8262034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8570
  2.3457  2.3457  2.1714  1.9005  1.8046  1.8046  1.6726  1.3161  1.3161  0.9759
  0.8774  0.8774  0.8735  0.7771  0.7771  0.5306  0.5306  0.5797  0.5797  0.6384
  0.6384  0.4283  0.4283  0.4055  0.4055  0.2848  0.3904  0.3904  0.4664  0.4664
  0.4546  0.4546  0.3418  0.3418  0.3466  0.3860  0.3860

  free energy =  -0.143585371329E+04  energy without entropy=  -0.143587830168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2534(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1349: real time    2.1352
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2079: real time    2.2336

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1920526E-04  (-0.3882464E-04)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8262034 magnetization 

  free energy =  -0.143585373250E+04  energy without entropy=  -0.143587825729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5588: real time    0.5594
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17359.07173-17067.10854-17147.11762  -127.45859  -229.45020   -30.01970
  Hartree  2436.47189  2619.75248  2590.25147  -156.81019  -272.79036   -86.45334
  E(xc)   -3992.37444 -3994.40643 -3994.13446    -1.48632     0.00456    -0.53962
  Local    2628.31402  2164.91210  2270.25842   303.25645   507.97253   115.65092
  n-local -2689.70077 -2689.70077 -2689.70077     0.00000     0.00000     0.00000
  augment  1409.37670  1409.37670  1409.37670     0.00000     0.00000     0.00000
  Kinetic 10515.43626 10517.73067 10505.50432    -7.39965     2.35962     5.10289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.17954   -15.07527   -31.19341    10.10170     8.09614     3.74116
  in kB     -19.30721   -10.70884   -22.15849     7.17583     5.75116     2.65757
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.31 kB
  Total+kin.    -5.907      11.434      -1.597       4.795       5.328       2.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85373250 eV

  energy  without entropy=    -1435.87825729  energy(sigma->0) =    -1435.86190743
 
 d Force = 0.1145980E+00[-0.317E-01, 0.261E+00]  d Energy = 0.1142118E+00 0.386E-03
 d Force = 0.8844361E+01[ 0.645E+01, 0.112E+02]  d Ewald  = 0.8844287E+01 0.736E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.853732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.455045 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5215: real time    0.5842
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4647.80       4579.59

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time   15.3576: real time   15.6284


--------------------------------------- Iteration   2535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0644
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7240: real time    3.7243
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8512: real time    3.8779

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1148024E+00  (-0.4277766E-02)
 number of electron     896.0000185 magnetization 
 augmentation part      199.8148113 magnetization 

  free energy =  -0.143596851567E+04  energy without entropy=  -0.143598181832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6363: real time    3.6367
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.8174

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7303420E-02  (-0.7933225E-02)
 number of electron     896.0000185 magnetization 
 augmentation part      199.8114000 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8520
  2.3474  2.3474  2.1614  1.7821  1.7821  1.8006  1.8006  1.4515  1.1758  1.1758
  1.0295  1.0295  0.7374  0.7374  0.8235  0.7771  0.5236  0.5236  0.6245  0.6245
  0.6244  0.4464  0.4464  0.5006  0.5006  0.2750  0.3968  0.3968  0.4836  0.4836
  0.3950  0.3950  0.3405  0.3405  0.3402  0.3758  0.3758  0.4282  0.4282

  free energy =  -0.143597581909E+04  energy without entropy=  -0.143598935309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0859
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4094: real time    3.4098
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5490: real time    3.5747

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2888226E-03  (-0.4218985E-03)
 number of electron     896.0000185 magnetization 
 augmentation part      199.8105018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8360
  2.2451  2.2451  2.2215  1.8307  1.8307  1.5227  1.4519  1.4519  0.9327  0.9327
  0.9679  0.9679  0.7572  0.7572  0.4907  0.4907  0.6417  0.6417  0.4141  0.4141
  0.4562  0.4562  0.2858  0.3099  0.3099  0.4025  0.4025  0.5083  0.5083  0.4670
  0.3430  0.4165  0.4165  0.3851  0.3851

  free energy =  -0.143597610791E+04  energy without entropy=  -0.143598956469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2535(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0747
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1545: real time    2.1547
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2178: real time    2.2569

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2504218E-04  (-0.4162577E-04)
 number of electron     896.0000185 magnetization 
 augmentation part      199.8105018 magnetization 

  free energy =  -0.143597613295E+04  energy without entropy=  -0.143598969890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.99463-17090.90485-17134.13301  -121.37961  -233.71849   -14.19582
  Hartree  2437.24957  2603.18410  2598.23492  -150.39199  -277.06074   -76.81611
  E(xc)   -3992.30164 -3994.32912 -3994.07466    -1.23699     0.03836    -0.49839
  Local    2623.78278  2203.94582  2248.95622   289.36222   517.06122    91.34185
  n-local -2688.50337 -2688.50337 -2688.50337     0.00000     0.00000     0.00000
  augment  1409.43629  1409.43629  1409.43629     0.00000     0.00000     0.00000
  Kinetic 10514.76660 10517.28574 10504.76737    -6.73514     1.72533     4.44157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.19588   -15.51686   -30.94771     9.61850     8.04568     4.27311
  in kB     -19.31882   -11.02253   -21.98396     6.83258     5.71531     3.03544
  external pressure =      -17.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.26 kB
  Total+kin.    -5.863      11.012      -1.361       4.947       5.396       2.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97613295 eV

  energy  without entropy=    -1435.98969890  energy(sigma->0) =    -1435.98065493
 
 d Force = 0.1227452E+00[-0.260E-01, 0.271E+00]  d Energy = 0.1224005E+00 0.345E-03
 d Force = 0.7735033E+01[ 0.530E+01, 0.102E+02]  d Ewald  = 0.7734577E+01 0.456E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.976133  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.577446 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5234: real time    0.5948
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36884.11 KBytes
  max/ min on nodes  :       4650.47       4581.70

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.985
     LOOP+:  cpu time   15.3229: real time   15.6232


--------------------------------------- Iteration   2536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7337: real time    3.7341
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8626: real time    3.8930

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1110910E+00  (-0.4099707E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.8004775 magnetization 

  free energy =  -0.143608719895E+04  energy without entropy=  -0.143608828855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0724
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6510: real time    3.6513
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7906: real time    3.8179

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6959026E-02  (-0.7581508E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7946243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8281
  2.2388  2.2388  2.2303  1.8832  1.6127  1.6127  1.5148  1.5148  0.9874  0.9874
  0.9458  0.9458  0.7777  0.7777  0.5905  0.5905  0.7595  0.4724  0.4724  0.6705
  0.4342  0.4342  0.3959  0.3959  0.2954  0.2954  0.3150  0.3150  0.4904  0.4904
  0.4929  0.3938  0.3938  0.4423  0.3925  0.4189  0.4189

  free energy =  -0.143609415797E+04  energy without entropy=  -0.143609534014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0701
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3681: real time    3.3684
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4970: real time    3.5330

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2756840E-03  (-0.4023311E-03)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7946681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8241
  2.2428  2.2428  2.2243  1.8684  1.6119  1.6119  1.5368  1.5368  1.0138  1.0138
  0.9351  0.9351  0.8066  0.8066  0.6713  0.6713  0.7599  0.4674  0.4674  0.6269
  0.4872  0.4872  0.4186  0.4186  0.2942  0.2942  0.3764  0.3764  0.4930  0.4930
  0.2970  0.4919  0.3868  0.3868  0.3530  0.3708  0.4191  0.4191

  free energy =  -0.143609443366E+04  energy without entropy=  -0.143609538685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2536(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0720
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1639: real time    2.1644
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2377: real time    2.2650

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2365725E-04  (-0.3909494E-04)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7946681 magnetization 

  free energy =  -0.143609445732E+04  energy without entropy=  -0.143609541637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5519: real time    0.5526
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0641: real time    0.0647
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17350.96594-17115.12559-17121.35250  -115.75653  -238.79359     0.93970
  Hartree  2439.57351  2586.63674  2606.25852  -143.97467  -281.61361   -67.45755
  E(xc)   -3992.22279 -3994.25412 -3993.99881    -0.97992     0.07109    -0.44803
  Local    2615.83150  2243.37529  2227.86049   275.87497   527.15765    68.04805
  n-local -2687.31946 -2687.31946 -2687.31946     0.00000     0.00000     0.00000
  augment  1409.48172  1409.48172  1409.48172     0.00000     0.00000     0.00000
  Kinetic 10514.04970 10516.89827 10504.01621    -6.07407     1.17347     3.66309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.20323   -15.93863   -30.68531     9.08977     7.99501     4.74527
  in kB     -19.32404   -11.32214   -21.79756     6.45699     5.67932     3.37084
  external pressure =      -17.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.22 kB
  Total+kin.    -5.764      10.562      -1.129       5.083       5.450       2.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09445732 eV

  energy  without entropy=    -1436.09541637  energy(sigma->0) =    -1436.09477700
 
 d Force = 0.1189042E+00[-0.319E-01, 0.270E+00]  d Energy = 0.1183244E+00 0.580E-03
 d Force = 0.6412248E+01[ 0.394E+01, 0.888E+01]  d Ewald  = 0.6411385E+01 0.863E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1173


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.094457  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.695770 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5323: real time    0.6428
    FEWALD:  cpu time    0.0079: real time    0.0087

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4649.77       4581.14

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time   15.3279: real time   15.6537


--------------------------------------- Iteration   2537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0699
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7862: real time    3.7866
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9471

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9689316E-01  (-0.3691493E-02)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7851061 magnetization 

  free energy =  -0.143619132682E+04  energy without entropy=  -0.143617952802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.1160
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6448: real time    3.6452
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8573

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6296240E-02  (-0.6884945E-02)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7778881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8267
  2.2628  2.2628  2.0288  1.8051  1.8051  1.2897  1.2313  1.2313  1.1160  1.1160
  0.7896  0.7896  0.9393  0.8044  0.8044  0.8139  0.4217  0.4217  0.4524  0.4524
  0.5776  0.2885  0.2885  0.4178  0.4178  0.4327  0.4327  0.3448  0.3448  0.4797
  0.4434  0.4434  0.3869  0.3869  0.4106

  free energy =  -0.143619762306E+04  energy without entropy=  -0.143618606327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0865
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3443: real time    3.3445
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4745: real time    3.5269

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2639806E-03  (-0.3588311E-03)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7798139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.2435  2.2435  2.0420  1.8112  1.8112  1.1982  1.1982  1.2880  1.2234  1.2234
  0.7949  0.7949  0.9476  0.8491  0.8491  0.8425  0.6107  0.6107  0.4556  0.4556
  0.4153  0.4153  0.5124  0.2973  0.2973  0.4314  0.4314  0.3988  0.3988  0.3485
  0.3485  0.4229  0.4229  0.4085  0.3824  0.3824

  free energy =  -0.143619788704E+04  energy without entropy=  -0.143618615592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2537(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0743
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1753: real time    2.1755
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2485: real time    2.2779

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2762972E-04  (-0.3996311E-04)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7798139 magnetization 

  free energy =  -0.143619791467E+04  energy without entropy=  -0.143618625984E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5561: real time    0.5565
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0406: real time    0.0412
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17344.00948-17139.43393-17108.91547  -110.65284  -244.67520    15.36776
  Hartree  2443.23978  2570.26406  2614.18317  -138.00825  -286.43715   -58.50977
  E(xc)   -3992.14495 -3994.18530 -3993.90634    -0.71736     0.10418    -0.39136
  Local    2604.67104  2282.76289  2207.30735   263.39999   538.22114    45.88349
  n-local -2686.20615 -2686.20615 -2686.20615     0.00000     0.00000     0.00000
  augment  1409.53601  1409.53601  1409.53601     0.00000     0.00000     0.00000
  Kinetic 10513.35078 10516.56690 10503.25196    -5.41484     0.73871     2.81442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.19446   -16.32700   -30.38096     8.60671     7.95168     5.16454
  in kB     -19.31781   -11.59802   -21.58136     6.11384     5.64854     3.66867
  external pressure =      -17.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.20 kB
  Total+kin.    -5.608      10.101      -0.885       5.256       5.498       2.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.19791467 eV

  energy  without entropy=    -1436.18625984  energy(sigma->0) =    -1436.19402973
 
 d Force = 0.1039837E+00[-0.488E-01, 0.257E+00]  d Energy = 0.1034574E+00 0.526E-03
 d Force = 0.4915669E+01[ 0.242E+01, 0.741E+01]  d Ewald  = 0.4914427E+01 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.197915  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.799227 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5302: real time    0.6030
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4650.47       4580.72

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.3702: real time   15.7134


--------------------------------------- Iteration   2538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1008
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8090: real time    3.8093
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9384: real time    4.0018

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7236739E-01  (-0.4048258E-02)
 number of electron     895.9999646 magnetization 
 augmentation part      199.7717345 magnetization 

  free energy =  -0.143627025442E+04  energy without entropy=  -0.143624724428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0740
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6545: real time    3.6547
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8208

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6249539E-02  (-0.6851565E-02)
 number of electron     895.9999646 magnetization 
 augmentation part      199.7654648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8337
  2.3127  2.3127  2.0166  1.7556  1.7556  1.5123  1.5123  1.2650  1.2650  1.0379
  1.0379  0.9135  0.9135  0.7756  0.7756  0.8024  0.7412  0.7412  0.4179  0.4179
  0.4559  0.4559  0.5721  0.4612  0.4612  0.3973  0.3973  0.2919  0.2919  0.3386
  0.3386  0.4807  0.4384  0.4384  0.4039  0.4039  0.3889  0.3822

  free energy =  -0.143627650396E+04  energy without entropy=  -0.143625355779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0718
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3514: real time    3.3517
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4816: real time    3.5178

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2579006E-03  (-0.3508155E-03)
 number of electron     895.9999646 magnetization 
 augmentation part      199.7664283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8270
  2.3253  2.3253  2.0085  1.7755  1.7755  1.5321  1.5321  1.2762  1.2762  1.0221
  1.0221  0.9109  0.9109  0.7394  0.7394  0.8048  0.7731  0.7731  0.4111  0.4111
  0.4540  0.4540  0.5344  0.5344  0.5775  0.2755  0.3262  0.3262  0.4040  0.4040
  0.3082  0.3884  0.3884  0.3759  0.4206  0.4206  0.4446  0.4360  0.4360

  free energy =  -0.143627676186E+04  energy without entropy=  -0.143625375468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2538(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0730
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.1491: real time    2.1493
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2222: real time    2.2493

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2375826E-04  (-0.3596779E-04)
 number of electron     895.9999646 magnetization 
 augmentation part      199.7664283 magnetization 

  free energy =  -0.143627678562E+04  energy without entropy=  -0.143625383941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0623: real time    0.0625
    FORHAR:  cpu time    0.0420: real time    0.0423
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.17956-17163.50180-17096.96830  -106.10653  -251.34979    29.08411
  Hartree  2448.33988  2554.13852  2621.99606  -132.17442  -291.46820   -49.90142
  E(xc)   -3992.06762 -3994.13298 -3993.80166    -0.45489     0.14125    -0.32791
  Local    2590.28868  2321.76718  2187.45672   251.64759   550.13396    24.77803
  n-local -2685.15975 -2685.15975 -2685.15975     0.00000     0.00000     0.00000
  augment  1409.58723  1409.58723  1409.58723     0.00000     0.00000     0.00000
  Kinetic 10512.67398 10516.30724 10502.48325    -4.75335     0.44368     1.93322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.14864   -16.62585   -30.03794     8.15839     7.90089     5.56603
  in kB     -19.28526   -11.81031   -21.33770     5.79538     5.61246     3.95387
  external pressure =      -17.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.22 kB
  Total+kin.    -5.385       9.676      -0.634       5.449       5.532       3.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27678562 eV

  energy  without entropy=    -1436.25383941  energy(sigma->0) =    -1436.26913688
 
 d Force = 0.7946321E-01[-0.747E-01, 0.234E+00]  d Energy = 0.7887095E-01 0.592E-03
 d Force = 0.3292353E+01[ 0.783E+00, 0.580E+01]  d Ewald  = 0.3290760E+01 0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.276786  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.878098 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5403: real time    0.6191
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4649.62       4581.70

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.4064: real time   15.7297


--------------------------------------- Iteration   2539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0936
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7405: real time    3.7408
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8711: real time    3.9242

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4049905E-01  (-0.4369696E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7582896 magnetization 

  free energy =  -0.143631726091E+04  energy without entropy=  -0.143628628746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0722
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6592: real time    3.6596
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7897: real time    3.8267

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6296892E-02  (-0.6884038E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7557715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.1462  2.1462  1.9269  1.6926  1.4377  1.4377  1.1482  1.1482  1.0428  1.0428
  1.0785  1.0785  0.8948  0.8948  0.7281  0.4716  0.4716  0.5980  0.5980  0.5678
  0.2631  0.5073  0.5073  0.4219  0.4219  0.4089  0.4089  0.3711  0.3711  0.4387
  0.4387  0.3414  0.3552  0.3552  0.4149  0.3745

  free energy =  -0.143632355780E+04  energy without entropy=  -0.143629274264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0877
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3551: real time    3.3554
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4839: real time    3.5360

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2544967E-03  (-0.3840188E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7539474 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.1291  2.1291  1.9130  1.7776  1.5225  1.5225  1.1384  1.1384  0.9284  0.9284
  1.0692  1.0692  1.0599  1.0599  0.7346  0.4885  0.4885  0.2549  0.5485  0.5485
  0.5010  0.5010  0.3745  0.3745  0.4145  0.4145  0.4717  0.4717  0.3438  0.3438
  0.3520  0.3657  0.3657  0.4871  0.4871  0.4335  0.4927

  free energy =  -0.143632381230E+04  energy without entropy=  -0.143629287524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2539(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0718
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1061: real time    2.1064
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1707: real time    2.2063

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1275766E-04  (-0.4308158E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7539474 magnetization 

  free energy =  -0.143632382506E+04  energy without entropy=  -0.143629293283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.55475-17187.02422-17085.65931  -102.13039  -258.78676    42.09595
  Hartree  2454.82097  2538.60902  2629.50805  -126.72533  -296.72333   -41.58070
  E(xc)   -3991.99451 -3994.10165 -3993.69197    -0.20395     0.18362    -0.26162
  Local    2572.79603  2359.77778  2168.61469   240.86183   562.87914     4.59052
  n-local -2684.22390 -2684.22390 -2684.22390     0.00000     0.00000     0.00000
  augment  1409.62672  1409.62672  1409.62672     0.00000     0.00000     0.00000
  Kinetic 10512.06683 10516.14060 10501.74307    -4.06738     0.28144     1.06334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.09410   -16.82713   -29.71413     7.73479     7.83409     5.90749
  in kB     -19.24651   -11.95329   -21.10768     5.49447     5.56501     4.19643
  external pressure =      -17.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.25 kB
  Total+kin.    -5.120       9.298      -0.417       5.642       5.548       3.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32382506 eV

  energy  without entropy=    -1436.29293283  energy(sigma->0) =    -1436.31352765
 
 d Force = 0.4745011E-01[-0.108E+00, 0.202E+00]  d Energy = 0.4703944E-01 0.411E-03
 d Force = 0.1590119E+01[-0.926E+00, 0.411E+01]  d Ewald  = 0.1588269E+01 0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.323825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.925138 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5471: real time    0.6209
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4649.91       4582.12

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3055: real time   15.6327


--------------------------------------- Iteration   2540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0957
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7400: real time    3.7403
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8783: real time    3.9253

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3016202E-02  (-0.4590260E-02)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7500110 magnetization 

  free energy =  -0.143632682850E+04  energy without entropy=  -0.143629265116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0767
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6826: real time    3.6830
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8130: real time    3.8540

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6844370E-02  (-0.7492185E-02)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7441357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1279  2.1279  1.9366  1.6581  1.6581  1.6216  1.1776  1.1776  1.1486  1.1486
  1.0816  1.0816  0.9673  0.8131  0.8131  0.8142  0.8142  0.5820  0.5820  0.4692
  0.4692  0.5672  0.2428  0.3739  0.3739  0.4189  0.4189  0.4743  0.4743  0.4774
  0.4774  0.3025  0.3630  0.3630  0.3958  0.3958  0.3648  0.3648  0.3786

  free energy =  -0.143633367287E+04  energy without entropy=  -0.143629959916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3275: real time    3.3278
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4682: real time    3.4947

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2822246E-03  (-0.3847543E-03)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7437110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.0268  2.0268  1.6932  1.6105  1.6105  1.3843  1.3843  1.3569  1.1340  1.1340
  0.8504  0.8504  0.8267  0.8267  0.8311  0.6065  0.6065  0.4768  0.4768  0.4039
  0.4039  0.2920  0.2920  0.4232  0.4232  0.3750  0.3750  0.3193  0.4521  0.4521
  0.4750  0.4750  0.4323  0.4137  0.4137

  free energy =  -0.143633395509E+04  energy without entropy=  -0.143629982856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2540(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0700
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1534: real time    2.1537
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2179: real time    2.2524

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2454806E-04  (-0.4350710E-04)
 number of electron     895.9999807 magnetization 
 augmentation part      199.7437110 magnetization 

  free energy =  -0.143633397964E+04  energy without entropy=  -0.143629983093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5734: real time    0.5737
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.23776-17209.72522-17075.13029   -98.71481  -266.93700    54.41707
  Hartree  2462.58437  2523.60566  2636.83238  -121.36572  -302.06924   -33.58197
  E(xc)   -3991.93504 -3994.10094 -3993.58626     0.02926     0.23159    -0.19367
  Local    2552.36578  2396.59124  2150.74770   230.73527   576.26126   -14.63526
  n-local -2683.36737 -2683.36737 -2683.36737     0.00000     0.00000     0.00000
  augment  1409.62092  1409.62092  1409.62092     0.00000     0.00000     0.00000
  Kinetic 10511.56585 10516.04662 10501.04138    -3.33646     0.26552     0.23565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.03472   -16.96057   -29.47302     7.34754     7.75213     6.24183
  in kB     -19.20434   -12.04808   -20.93640     5.21938     5.50679     4.43394
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.28 kB
  Total+kin.    -4.821       8.955      -0.279       5.837       5.549       3.455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.33397964 eV

  energy  without entropy=    -1436.29983093  energy(sigma->0) =    -1436.32259674
 
 d Force = 0.1081119E-01[-0.144E+00, 0.165E+00]  d Energy = 0.1015459E-01 0.657E-03
 d Force =-0.1427528E+00[-0.266E+01, 0.237E+01]  d Ewald  =-0.1448093E+00 0.206E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1308


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.333980  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.935292 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5484: real time    0.6305
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4648.78       4579.45

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3829: real time   15.7092


--------------------------------------- Iteration   2541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7654: real time    3.7660
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8957: real time    3.9243

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3675853E-01  (-0.4865441E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7376694 magnetization 

  free energy =  -0.143629719656E+04  energy without entropy=  -0.143626498190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0687
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6686: real time    3.6690
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7991: real time    3.8323

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7368418E-02  (-0.8048136E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7318190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.0024  2.0024  1.8889  1.8889  1.4424  1.4424  1.5261  1.3944  1.0783  1.0783
  0.9298  0.9298  0.9994  0.7461  0.7461  0.6721  0.6721  0.4639  0.4639  0.5173
  0.5173  0.3677  0.3677  0.2690  0.3915  0.3915  0.3185  0.3341  0.4532  0.4532
  0.5333  0.4083  0.4083  0.4652  0.4652  0.4625  0.4221

  free energy =  -0.143630456498E+04  energy without entropy=  -0.143627231979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0671
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3740: real time    3.3743
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5040: real time    3.5361

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2823709E-03  (-0.4256036E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7337877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.1572  1.9506  1.9506  1.9686  1.4902  1.4902  1.5658  1.3570  1.0805  1.0805
  0.9133  0.9133  1.0063  0.6892  0.6892  0.7490  0.7490  0.4839  0.4839  0.5440
  0.5440  0.3641  0.3641  0.2687  0.4062  0.4062  0.4967  0.4967  0.3188  0.3304
  0.4118  0.4118  0.4871  0.4871  0.3788  0.4837  0.4697  0.4204

  free energy =  -0.143630484735E+04  energy without entropy=  -0.143627270898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2541(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0711
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2038: real time    2.2040
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2683: real time    2.3034

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1787252E-04  (-0.4589108E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7337877 magnetization 

  free energy =  -0.143630486522E+04  energy without entropy=  -0.143627270741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.35205-17231.36335-17065.51143   -95.82991  -275.73313    66.06101
  Hartree  2471.56949  2509.30026  2643.64422  -116.46234  -307.38485   -25.83721
  E(xc)   -3991.89017 -3994.12706 -3993.48854     0.24536     0.29125    -0.12734
  Local    2529.20198  2431.79910  2134.30993   221.64502   590.07483   -32.99670
  n-local -2682.61634 -2682.61634 -2682.61634     0.00000     0.00000     0.00000
  augment  1409.60062  1409.60062  1409.60062     0.00000     0.00000     0.00000
  Kinetic 10511.19345 10516.01624 10500.38170    -2.57998     0.35107    -0.54897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.92450   -17.02202   -29.31131     7.01816     7.59916     6.55080
  in kB     -19.12604   -12.09173   -20.82153     4.98541     5.39813     4.65341
  external pressure =      -17.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.33 kB
  Total+kin.    -4.461       8.657      -0.219       6.041       5.499       3.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30486522 eV

  energy  without entropy=    -1436.27270741  energy(sigma->0) =    -1436.29414595
 
 d Force =-0.2837709E-01[-0.183E+00, 0.126E+00]  d Energy =-0.2911442E-01 0.737E-03
 d Force =-0.1864477E+01[-0.437E+01, 0.641E+00]  d Ewald  =-0.1866639E+01 0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.304865  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.906178 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5332: real time    0.6103
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4649.91       4575.80

    ORTHCH:  cpu time    0.2566: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4144: real time   15.7427


--------------------------------------- Iteration   2542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0762
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7308: real time    3.7312
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8615: real time    3.9006

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7709154E-01  (-0.5169956E-02)
 number of electron     896.0000179 magnetization 
 augmentation part      199.7289360 magnetization 

  free energy =  -0.143622775581E+04  energy without entropy=  -0.143620258694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0725
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7065: real time    3.7068
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8463: real time    3.8733

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7901170E-02  (-0.8495989E-02)
 number of electron     896.0000179 magnetization 
 augmentation part      199.7243436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.1639  1.9717  1.9717  1.6159  1.6054  1.6054  1.3294  1.3294  0.9524  0.9524
  0.7951  0.7951  0.8935  0.8935  0.7080  0.7080  0.4435  0.4435  0.5432  0.5432
  0.3766  0.3766  0.5202  0.5202  0.4786  0.4786  0.4158  0.4158  0.4808  0.3243
  0.3243  0.4378  0.3348  0.3656  0.3656

  free energy =  -0.143623565699E+04  energy without entropy=  -0.143621043892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0688
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3746: real time    3.3749
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5042: real time    3.5373

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3276057E-03  (-0.4583296E-03)
 number of electron     896.0000179 magnetization 
 augmentation part      199.7253380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.1726  1.9577  1.9577  1.6721  1.6167  1.6167  1.3666  1.3666  1.0155  1.0155
  0.9003  0.9003  0.8241  0.8241  0.6534  0.6534  0.5493  0.5493  0.4640  0.4640
  0.4136  0.4136  0.3737  0.3737  0.4815  0.4815  0.3240  0.3240  0.3372  0.3372
  0.5096  0.5096  0.4635  0.4635  0.4387  0.4387

  free energy =  -0.143623598459E+04  energy without entropy=  -0.143621081101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2542(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0839
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2202: real time    2.2204
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2856: real time    2.3335

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2997906E-04  (-0.5291247E-04)
 number of electron     896.0000179 magnetization 
 augmentation part      199.7253380 magnetization 

  free energy =  -0.143623601457E+04  energy without entropy=  -0.143621082575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5701: real time    0.5705
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0650: real time    0.0653
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.03739-17251.73542-17056.91423   -93.42811  -285.09029    77.03651
  Hartree  2481.82812  2495.78095  2650.09188  -112.24885  -312.69889   -18.33394
  E(xc)   -3991.86097 -3994.17454 -3993.39620     0.43958     0.36318    -0.06366
  Local    2503.41767  2465.15317  2119.28980   213.78648   604.30594   -50.53279
  n-local -2681.97415 -2681.97415 -2681.97415     0.00000     0.00000     0.00000
  augment  1409.56785  1409.56785  1409.56785     0.00000     0.00000     0.00000
  Kinetic 10510.99251 10516.03543 10499.78662    -1.79857     0.54141    -1.26915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.69783   -16.97818   -29.17991     6.75053     7.42134     6.83697
  in kB     -18.96502   -12.06059   -20.72819     4.79529     5.27181     4.85670
  external pressure =      -17.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.41 kB
  Total+kin.    -3.998       8.434      -0.203       6.251       5.430       3.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.23601457 eV

  energy  without entropy=    -1436.21082575  energy(sigma->0) =    -1436.22761830
 
 d Force =-0.6795355E-01[-0.221E+00, 0.852E-01]  d Energy =-0.6885066E-01 0.897E-03
 d Force =-0.3537180E+01[-0.603E+01,-0.105E+01]  d Ewald  =-0.3539414E+01 0.223E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1336


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.236015  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.837327 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5331: real time    0.6309
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4645.83       4574.67

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4655: real time   15.8221


--------------------------------------- Iteration   2543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0661
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7361: real time    3.7365
       DOS:  cpu time    0.0021: real time    0.0049
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8663: real time    3.8961

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1159456E+00  (-0.5924082E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7225966 magnetization 

  free energy =  -0.143612003902E+04  energy without entropy=  -0.143610470034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.1416
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6566: real time    3.6569
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8946

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9015475E-02  (-0.9628442E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7200210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.1367  2.0783  1.9146  1.9146  1.6300  1.6300  1.3989  1.3989  1.1374  0.9789
  0.9789  0.8877  0.8877  0.8019  0.5963  0.5963  0.6262  0.6262  0.6360  0.4655
  0.4655  0.4122  0.4122  0.5093  0.5093  0.2875  0.2875  0.4428  0.4428  0.4377
  0.4377  0.3610  0.3610  0.4665  0.3583  0.3583  0.4134  0.4134

  free energy =  -0.143612905449E+04  energy without entropy=  -0.143611363709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0731
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.3066: real time    3.3070
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4387: real time    3.4758

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3390981E-03  (-0.5229137E-03)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7200662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.1239  2.0987  1.9259  1.9259  1.6499  1.6499  1.3949  1.3949  1.1898  1.1898
  0.9159  0.9159  0.8989  0.8989  0.6124  0.6124  0.6546  0.6069  0.6069  0.4850
  0.4850  0.4071  0.4071  0.4995  0.4995  0.4785  0.4785  0.3410  0.3410  0.2578
  0.2966  0.2966  0.4160  0.4160  0.3722  0.4579  0.4263  0.4263  0.4066

  free energy =  -0.143612939359E+04  energy without entropy=  -0.143611405438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2543(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0702
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2323: real time    2.2325
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2970: real time    2.3301

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3865464E-04  (-0.6234989E-04)
 number of electron     896.0000312 magnetization 
 augmentation part      199.7200662 magnetization 

  free energy =  -0.143612943225E+04  energy without entropy=  -0.143611409942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.45082-17270.67754-17049.42729   -91.44723  -294.91152    87.34631
  Hartree  2493.24881  2483.32150  2656.25601  -108.27629  -318.08992   -11.15743
  E(xc)   -3991.83986 -3994.23580 -3993.30560     0.61143     0.44793    -0.00676
  Local    2475.33856  2496.24742  2105.72388   206.63046   618.97415   -67.16716
  n-local -2681.49613 -2681.49613 -2681.49613     0.00000     0.00000     0.00000
  augment  1409.54330  1409.54330  1409.54330     0.00000     0.00000     0.00000
  Kinetic 10511.01307 10516.12585 10499.30005    -1.01911     0.79870    -1.91175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.27455   -16.80288   -29.03725     6.49925     7.21934     7.10321
  in kB     -18.66434   -11.93606   -20.62685     4.61679     5.12831     5.04582
  external pressure =      -17.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.58 kB
  Total+kin.    -3.379       8.311      -0.199       6.428       5.344       3.927


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.12943225 eV

  energy  without entropy=    -1436.11409942  energy(sigma->0) =    -1436.12432130
 
 d Force =-0.1057867E+00[-0.257E+00, 0.459E-01]  d Energy =-0.1065823E+00 0.796E-03
 d Force =-0.5129502E+01[-0.760E+01,-0.266E+01]  d Ewald  =-0.5131720E+01 0.222E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1178


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.129432  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.730745 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5322: real time    0.5986
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4645.12       4572.56

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3817: real time   15.7253


--------------------------------------- Iteration   2544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0733
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7269: real time    3.7274
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8618: real time    3.8926

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1499331E+00  (-0.5750604E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.7197846 magnetization 

  free energy =  -0.143597946051E+04  energy without entropy=  -0.143597458656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0708
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6250: real time    3.6255
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7668: real time    3.7922

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8608433E-02  (-0.9203189E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.7158335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1853  2.0374  2.0374  1.7757  1.4574  1.4574  1.2883  1.2883  1.1639  1.1639
  0.6273  0.6273  0.7695  0.7695  0.8156  0.4377  0.4377  0.5991  0.5991  0.2402
  0.5775  0.5775  0.4340  0.4340  0.4153  0.4153  0.5182  0.5182  0.4847  0.3181
  0.3181  0.3240  0.3846  0.3846  0.4078  0.4078

  free energy =  -0.143598806894E+04  energy without entropy=  -0.143598334261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4133: real time    3.4136
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5547: real time    3.5773

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3569953E-03  (-0.5115356E-03)
 number of electron     896.0000360 magnetization 
 augmentation part      199.7158132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1690  2.1690  2.0025  1.7828  1.4704  1.4704  1.2624  1.2624  1.1922  1.1922
  0.8547  0.8547  0.6329  0.6329  0.8019  0.4229  0.4229  0.5967  0.5967  0.2411
  0.5682  0.5682  0.5547  0.5547  0.4294  0.4294  0.4158  0.4158  0.3202  0.3202
  0.3212  0.4818  0.3970  0.3970  0.4200  0.4200  0.4145

  free energy =  -0.143598842593E+04  energy without entropy=  -0.143598357867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2544(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0804
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2758: real time    2.2760
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3496: real time    2.3845

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3743790E-04  (-0.5852463E-04)
 number of electron     896.0000360 magnetization 
 augmentation part      199.7158132 magnetization 

  free energy =  -0.143598846337E+04  energy without entropy=  -0.143598365804E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.76203-17288.06294-17043.11010   -89.81245  -305.08634    96.98369
  Hartree  2505.57973  2471.79960  2661.53766  -104.89520  -323.40991    -4.44271
  E(xc)   -3991.83443 -3994.31240 -3993.23185     0.75982     0.54734     0.04346
  Local    2445.31613  2524.98676  2094.18836   200.49271   633.83782   -82.71381
  n-local -2681.17375 -2681.17375 -2681.17375     0.00000     0.00000     0.00000
  augment  1409.52123  1409.52123  1409.52123     0.00000     0.00000     0.00000
  Kinetic 10511.24669 10516.25604 10498.96905    -0.25315     1.10574    -2.48311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.73792   -16.61695   -28.93087     6.29172     6.99465     7.38753
  in kB     -18.28314   -11.80399   -20.55128     4.46938     4.96871     5.24779
  external pressure =      -16.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.77 kB
  Total+kin.    -2.669       8.206      -0.242       6.588       5.242       4.113


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.98846337 eV

  energy  without entropy=    -1435.98365804  energy(sigma->0) =    -1435.98686160
 
 d Force =-0.1402345E+00[-0.290E+00, 0.937E-02]  d Energy =-0.1409689E+00 0.734E-03
 d Force =-0.6618337E+01[-0.907E+01,-0.417E+01]  d Ewald  =-0.6620533E+01 0.220E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1479


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0567

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.988463  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.589776 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5463: real time    0.7020
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4645.41       4570.59

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5079: real time   15.9491


--------------------------------------- Iteration   2545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0675
    SETDIJ:  cpu time    0.0243: real time    0.0638
     EDDAV:  cpu time    3.7273: real time    3.7279
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8579: real time    3.9251

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1797587E+00  (-0.6110975E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7164905 magnetization 

  free energy =  -0.143580866719E+04  energy without entropy=  -0.143581233418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0754
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.6235: real time    3.6240
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7588: real time    3.7973

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8782043E-02  (-0.9389965E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7143215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1804  2.1804  2.0509  1.7878  1.4686  1.4686  1.3721  1.3721  1.2558  1.2558
  0.9659  0.9659  0.6343  0.6343  0.8035  0.6639  0.6639  0.5647  0.5647  0.4090
  0.4090  0.4425  0.4425  0.2363  0.4242  0.4242  0.2941  0.3070  0.3070  0.5395
  0.5395  0.5571  0.5096  0.3534  0.4025  0.4025  0.4367  0.4367  0.4331

  free energy =  -0.143581744923E+04  energy without entropy=  -0.143582105319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.3921: real time    3.3925
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5246: real time    3.5545

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3769870E-03  (-0.4963048E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7150935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.2084  2.1120  1.9191  1.5147  1.5147  1.4491  1.4491  1.4665  0.9816  0.9816
  0.9397  0.6514  0.6514  0.6507  0.6507  0.4263  0.4263  0.2214  0.4755  0.4755
  0.5972  0.5972  0.5207  0.5207  0.5287  0.4066  0.4066  0.2773  0.3107  0.3107
  0.4285  0.4285  0.3929  0.3929  0.4060

  free energy =  -0.143581782622E+04  energy without entropy=  -0.143582152177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2545(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0666
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1922: real time    2.1925
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2656: real time    2.2868

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3794442E-04  (-0.5125337E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7150935 magnetization 

  free energy =  -0.143581786417E+04  energy without entropy=  -0.143582149449E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.15609-17303.79851-17037.99455   -88.44032  -315.49587   105.93134
  Hartree  2518.79980  2461.44400  2666.58276  -101.84310  -328.70076     1.92571
  E(xc)   -3991.83460 -3994.39331 -3993.16597     0.88864     0.66250     0.09040
  Local    2413.67127  2551.11923  2084.13434   195.05671   648.84816   -97.28120
  n-local -2681.02224 -2681.02224 -2681.02224     0.00000     0.00000     0.00000
  augment  1409.53104  1409.53104  1409.53104     0.00000     0.00000     0.00000
  Kinetic 10511.68967 10516.41717 10498.81475     0.45806     1.43402    -2.98603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.95263   -16.33409   -28.75135     6.12000     6.74805     7.68022
  in kB     -17.72530   -11.60305   -20.42376     4.34739     4.79354     5.45571
  external pressure =      -16.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.05 kB
  Total+kin.    -1.775       8.187      -0.253       6.721       5.125       4.317


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.81786417 eV

  energy  without entropy=    -1435.82149449  energy(sigma->0) =    -1435.81907427
 
 d Force =-0.1697664E+00[-0.317E+00,-0.225E-01]  d Energy =-0.1705992E+00 0.833E-03
 d Force =-0.7983859E+01[-0.104E+02,-0.556E+01]  d Ewald  =-0.7985994E+01 0.213E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1818


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.817864  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.419177 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5264: real time    0.7718
    FEWALD:  cpu time    0.0080: real time    0.0085

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4642.88       4572.84

    ORTHCH:  cpu time    0.2517: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3619: real time   15.9128


--------------------------------------- Iteration   2546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0926
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6998: real time    3.7002
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8846

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2028398E+00  (-0.5139302E-02)
 number of electron     896.0000235 magnetization 
 augmentation part      199.7194521 magnetization 

  free energy =  -0.143561498645E+04  energy without entropy=  -0.143562341237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0639
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6204: real time    3.6208
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7525: real time    3.7809

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8038462E-02  (-0.8681127E-02)
 number of electron     896.0000235 magnetization 
 augmentation part      199.7157108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.1566  2.0767  1.6711  1.6711  1.7154  1.4686  1.4686  1.4890  1.0710  1.0710
  0.6959  0.6959  0.8026  0.8026  0.8933  0.4257  0.4257  0.1986  0.5374  0.5374
  0.6084  0.5681  0.5681  0.5377  0.5377  0.2842  0.3198  0.3198  0.4732  0.4732
  0.4059  0.4059  0.4072  0.4072  0.3984  0.4228  0.4228

  free energy =  -0.143562302491E+04  energy without entropy=  -0.143563134219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0646
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3706: real time    3.3711
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5111: real time    3.5328

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3379639E-03  (-0.4827941E-03)
 number of electron     896.0000235 magnetization 
 augmentation part      199.7156999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1482  2.0796  1.6877  1.6877  1.7375  1.5389  1.4785  1.4785  1.1142  1.1142
  0.7550  0.7550  0.8100  0.8100  0.8695  0.4286  0.4286  0.5683  0.5683  0.2231
  0.4818  0.4818  0.6031  0.5384  0.5384  0.5289  0.5289  0.3047  0.3047  0.4332
  0.4332  0.3381  0.3381  0.3998  0.3998  0.4074  0.4471  0.4471

  free energy =  -0.143562336287E+04  energy without entropy=  -0.143563179263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2546(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0633
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1698: real time    2.1701
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2376: real time    2.2608

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.8548770E-05  (-0.5372837E-04)
 number of electron     896.0000235 magnetization 
 augmentation part      199.7156999 magnetization 

  free energy =  -0.143562337142E+04  energy without entropy=  -0.143563176684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1985: real time    0.1986
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.83009-17317.82100-17034.08091   -87.24131  -326.01685   114.16189
  Hartree  2532.81029  2452.23825  2670.80581   -99.19173  -333.83547     7.90723
  E(xc)   -3991.84809 -3994.48615 -3993.11863     0.99691     0.79320     0.13388
  Local    2380.62814  2574.46896  2076.09371   190.31451   663.80379  -110.78231
  n-local -2680.99233 -2680.99233 -2680.99233     0.00000     0.00000     0.00000
  augment  1409.53251  1409.53251  1409.53251     0.00000     0.00000     0.00000
  Kinetic 10512.29824 10516.58796 10498.85333     1.09366     1.74180    -3.43304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.03280   -16.10329   -28.53798     5.97204     6.48646     7.98764
  in kB     -17.07190   -11.43910   -20.27219     4.24229     4.60771     5.67408
  external pressure =      -16.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.37 kB
  Total+kin.    -0.782       8.150      -0.259       6.815       4.999       4.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62337142 eV

  energy  without entropy=    -1435.63176684  energy(sigma->0) =    -1435.62616990
 
 d Force =-0.1938840E+00[-0.339E+00,-0.486E-01]  d Energy =-0.1944927E+00 0.609E-03
 d Force =-0.9215350E+01[-0.116E+02,-0.681E+01]  d Ewald  =-0.9217405E+01 0.206E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.623371  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.224684 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5205: real time    0.5774
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4644.70       4571.44

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2561: real time   15.5278


--------------------------------------- Iteration   2547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0630
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7844: real time    3.7848
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9141: real time    3.9400

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2217565E+00  (-0.5364902E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7191370 magnetization 

  free energy =  -0.143540160634E+04  energy without entropy=  -0.143541010467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0624
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6061: real time    3.6065
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7647

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8802272E-02  (-0.9537974E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7138674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.2367  1.9334  1.8311  1.6763  1.6763  1.4192  1.3025  1.3025  1.0670  1.0670
  0.9233  0.9233  0.7942  0.7942  0.5979  0.5979  0.6497  0.4048  0.4048  0.4783
  0.4783  0.2522  0.4816  0.4816  0.5039  0.3119  0.3119  0.3909  0.3909  0.4359
  0.4359  0.4505  0.3605  0.3951  0.3951

  free energy =  -0.143541040861E+04  energy without entropy=  -0.143541917455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0629
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4612: real time    3.4617
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6012: real time    3.6204

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3584246E-03  (-0.6060696E-03)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7152659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.2444  1.9778  1.8450  1.6674  1.6674  1.3611  1.3611  1.4269  1.1600  1.1600
  0.9026  0.9026  0.8959  0.6739  0.6739  0.6077  0.6077  0.3980  0.3980  0.6116
  0.6116  0.2514  0.4939  0.4939  0.4182  0.4182  0.3120  0.3120  0.3888  0.3888
  0.3612  0.4415  0.4415  0.4449  0.4049  0.4049

  free energy =  -0.143541076704E+04  energy without entropy=  -0.143541949234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2547(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0613
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4400: real time    2.4403
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5033: real time    2.5291

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2142000E-04  (-0.8610401E-04)
 number of electron     896.0000127 magnetization 
 augmentation part      199.7152659 magnetization 

  free energy =  -0.143541078846E+04  energy without entropy=  -0.143541945249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17190.99126-17330.09564-17031.33681   -86.12231  -336.52348   121.63723
  Hartree  2547.50966  2444.20487  2674.01557   -96.71520  -338.64855    13.59720
  E(xc)   -3991.88972 -3994.60415 -3993.11083     1.08722     0.94304     0.17422
  Local    2346.35158  2594.89230  2070.11962   185.95116   678.40870  -123.28347
  n-local -2681.10330 -2681.10330 -2681.10330     0.00000     0.00000     0.00000
  augment  1409.46640  1409.46640  1409.46640     0.00000     0.00000     0.00000
  Kinetic 10513.01218 10516.72865 10499.10009     1.61874     1.99433    -3.80645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.27594   -16.14235   -28.48074     5.81961     6.17404     8.31873
  in kB     -16.53425   -11.46685   -20.23152     4.13401     4.38578     5.90928
  external pressure =      -16.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.55 kB
  Total+kin.     0.095       7.943      -0.393       6.849       4.836       4.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.41078846 eV

  energy  without entropy=    -1435.41945249  energy(sigma->0) =    -1435.41367647
 
 d Force =-0.2120503E+00[-0.355E+00,-0.693E-01]  d Energy =-0.2125830E+00 0.533E-03
 d Force =-0.1030619E+02[-0.127E+02,-0.793E+01]  d Ewald  =-0.1030817E+02 0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0946


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.410788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.012101 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5251: real time    0.5743
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4641.33       4570.17

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6938: real time   15.9016


--------------------------------------- Iteration   2548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0701
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7563: real time    3.7567
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8852: real time    3.9183

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2335246E+00  (-0.5379631E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7141614 magnetization 

  free energy =  -0.143517724245E+04  energy without entropy=  -0.143518160373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6443: real time    3.6446
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8042

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8430522E-02  (-0.9351487E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7141397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2513  1.9662  1.9662  1.6237  1.6237  1.4013  1.4013  1.2902  1.2902  1.1574
  1.1574  0.9215  0.9215  0.7420  0.7420  0.5968  0.5968  0.6547  0.6547  0.4163
  0.4163  0.4332  0.4332  0.2906  0.2906  0.4671  0.4671  0.3431  0.3431  0.3560
  0.3560  0.4252  0.4252  0.4643  0.4643  0.4942  0.4427  0.4187

  free energy =  -0.143518567297E+04  energy without entropy=  -0.143519005998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4065: real time    3.4068
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0666
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5363: real time    3.5730

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3549197E-03  (-0.5962241E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7137531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.2513  1.9920  1.9222  1.6834  1.6834  1.4026  1.4026  1.2508  1.2508  1.2591
  1.2591  1.0033  1.0033  0.7235  0.7235  0.7178  0.5564  0.5564  0.3987  0.3987
  0.5251  0.5251  0.5809  0.4401  0.4401  0.4965  0.4965  0.2888  0.2888  0.4253
  0.4253  0.4838  0.3247  0.3247  0.3585  0.3585  0.4257  0.4257  0.4007

  free energy =  -0.143518602789E+04  energy without entropy=  -0.143519042333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2548(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0811
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3141: real time    2.3143
       DOS:  cpu time    0.0019: real time    0.1567
    --------------------------------------------
      LOOP:  cpu time    2.3779: real time    2.5775

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1763819E-04  (-0.7046399E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7137531 magnetization 

  free energy =  -0.143518604553E+04  energy without entropy=  -0.143519048292E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.85427-17340.60945-17029.70125   -84.99220  -346.89281   128.30926
  Hartree  2562.34410  2437.28889  2677.22420   -94.84163  -343.40138    18.56515
  E(xc)   -3991.94570 -3994.72907 -3993.12981     1.16399     1.10942     0.21529
  Local    2311.73679  2612.46660  2065.22536   182.37575   692.84359  -134.25374
  n-local -2681.25643 -2681.25643 -2681.25643     0.00000     0.00000     0.00000
  augment  1409.39921  1409.39921  1409.39921     0.00000     0.00000     0.00000
  Kinetic 10513.76821 10516.75452 10499.51366     2.03220     2.15699    -4.13745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.43957   -16.31720   -28.35654     5.73811     5.81581     8.69851
  in kB     -15.94013   -11.59106   -20.14330     4.07612     4.13131     6.17906
  external pressure =      -15.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      2.73 kB
  Total+kin.     1.024       7.664      -0.496       6.874       4.639       5.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18604553 eV

  energy  without entropy=    -1435.19048292  energy(sigma->0) =    -1435.18752466
 
 d Force =-0.2241531E+00[-0.365E+00,-0.834E-01]  d Energy =-0.2247429E+00 0.590E-03
 d Force =-0.1125659E+02[-0.136E+02,-0.890E+01]  d Ewald  =-0.1125848E+02 0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.186046  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.787358 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5271: real time    0.5846
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4640.20       4570.31

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5262: real time   17.3943


--------------------------------------- Iteration   2549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0660
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8281: real time    3.8287
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9561: real time    3.9845

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2413788E+00  (-0.5326343E-02)
 number of electron     896.0000060 magnetization 
 augmentation part      199.7164355 magnetization 

  free energy =  -0.143494464905E+04  energy without entropy=  -0.143494077119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0644
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6311: real time    3.6314
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7600: real time    3.7893

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9276245E-02  (-0.1005817E-01)
 number of electron     896.0000060 magnetization 
 augmentation part      199.7166377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1181  2.1181  1.8872  1.6275  1.6275  1.5462  1.2389  1.2389  1.2351  1.0141
  1.0141  0.8485  0.8485  0.7040  0.7040  0.6981  0.3985  0.3985  0.4704  0.4704
  0.5963  0.5963  0.4471  0.4471  0.2635  0.3112  0.3112  0.4427  0.4427  0.3196
  0.4639  0.4639  0.3576  0.3805  0.3805  0.4202

  free energy =  -0.143495392530E+04  energy without entropy=  -0.143495000741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0639
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5509: real time    3.5512
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6804: real time    3.7095

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4219239E-03  (-0.6340455E-03)
 number of electron     896.0000060 magnetization 
 augmentation part      199.7156861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1001  2.0548  2.0548  1.6854  1.6114  1.6114  1.2423  1.2423  1.2167  0.9796
  0.9796  0.8667  0.8667  0.6925  0.6925  0.8002  0.3954  0.3954  0.5158  0.5158
  0.5029  0.5029  0.5561  0.5294  0.5294  0.2659  0.3043  0.3043  0.4549  0.4549
  0.3953  0.3953  0.3137  0.3373  0.3825  0.3825  0.4310

  free energy =  -0.143495434722E+04  energy without entropy=  -0.143495020867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2549(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0663
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3542: real time    2.3544
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4181: real time    2.4485

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1568656E-04  (-0.7676125E-04)
 number of electron     896.0000060 magnetization 
 augmentation part      199.7156861 magnetization 

  free energy =  -0.143495436291E+04  energy without entropy=  -0.143495033578E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1955: real time    0.1956
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.64197-17349.36618-17029.08655   -83.76383  -357.00983   134.12372
  Hartree  2577.38025  2431.83320  2679.05805   -93.18590  -348.14273    23.23247
  E(xc)   -3991.99984 -3994.84318 -3993.15362     1.23071     1.29022     0.25184
  Local    2276.89987  2626.80670  2062.71867   179.10933   707.08716  -144.16246
  n-local -2681.47326 -2681.47326 -2681.47326     0.00000     0.00000     0.00000
  augment  1409.36849  1409.36849  1409.36849     0.00000     0.00000     0.00000
  Kinetic 10514.58939 10516.78213 10500.12568     2.31317     2.20601    -4.36963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.50854   -16.52358   -28.07401     5.70349     5.43083     9.07594
  in kB     -15.27877   -11.73766   -19.94260     4.05152     3.85783     6.44717
  external pressure =      -15.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      2.97 kB
  Total+kin.     2.013       7.387      -0.499       6.873       4.423       5.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95436291 eV

  energy  without entropy=    -1434.95033578  energy(sigma->0) =    -1434.95302053
 
 d Force =-0.2310623E+00[-0.370E+00,-0.918E-01]  d Energy =-0.2316826E+00 0.620E-03
 d Force =-0.1206830E+02[-0.144E+02,-0.973E+01]  d Ewald  =-0.1207008E+02 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.954363  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.555675 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5241: real time    0.5774
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4640.91       4567.92

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7405: real time   16.0087


--------------------------------------- Iteration   2550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7379: real time    3.7382
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8644: real time    3.8921

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2436977E+00  (-0.5741759E-02)
 number of electron     896.0000054 magnetization 
 augmentation part      199.7201445 magnetization 

  free energy =  -0.143471064955E+04  energy without entropy=  -0.143469464545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6358: real time    3.6361
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7699: real time    3.7963

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9631176E-02  (-0.1033307E-01)
 number of electron     896.0000054 magnetization 
 augmentation part      199.7179592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1103  2.1103  2.0937  1.7107  1.5604  1.5604  1.2314  1.2314  1.1689  1.1689
  0.9545  0.9545  0.7270  0.7270  0.8332  0.8332  0.6748  0.6748  0.4409  0.4409
  0.5167  0.5167  0.5537  0.4956  0.4956  0.2460  0.3136  0.3136  0.4351  0.4351
  0.2787  0.3552  0.3552  0.3180  0.4209  0.4209  0.3689  0.4294  0.4294

  free energy =  -0.143472028073E+04  energy without entropy=  -0.143470449684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4585: real time    3.4588
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5907: real time    3.6164

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4172227E-03  (-0.5709608E-03)
 number of electron     896.0000054 magnetization 
 augmentation part      199.7178906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1516  2.0905  2.0905  1.6375  1.6375  1.3738  1.3738  1.2919  1.0293  1.0293
  0.6953  0.6953  0.7551  0.7551  0.7120  0.7120  0.5120  0.5120  0.6078  0.4200
  0.4200  0.3132  0.3132  0.4947  0.4947  0.2498  0.2716  0.3919  0.3919  0.4182
  0.4182  0.4136  0.3410  0.3410  0.3804

  free energy =  -0.143472069795E+04  energy without entropy=  -0.143470491711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2550(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0921
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    2.2565: real time    2.2567
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3358: real time    2.3750

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3759749E-04  (-0.5847585E-04)
 number of electron     896.0000054 magnetization 
 augmentation part      199.7178906 magnetization 

  free energy =  -0.143472073555E+04  energy without entropy=  -0.143470496610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5602: real time    0.5631
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.57906-17356.38398-17029.38532   -82.35630  -366.77205   139.02442
  Hartree  2592.57435  2427.37774  2680.61540   -91.70322  -352.49186    27.39665
  E(xc)   -3992.05182 -3994.95017 -3993.17912     1.28567     1.48364     0.28674
  Local    2242.11515  2638.39884  2061.40518   175.99436   720.63481  -152.73963
  n-local -2681.68179 -2681.68179 -2681.68179     0.00000     0.00000     0.00000
  augment  1409.36038  1409.36038  1409.36038     0.00000     0.00000     0.00000
  Kinetic 10515.37570 10516.76736 10500.83676     2.46332     2.10373    -4.50547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.51856   -16.74309   -27.65998     5.68383     4.95827     9.46272
  in kB     -14.57553   -11.89359   -19.64849     4.03755     3.52215     6.72192
  external pressure =      -15.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.25 kB
  Total+kin.     3.033       7.128      -0.420       6.825       4.143       5.703


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.72073555 eV

  energy  without entropy=    -1434.70496610  energy(sigma->0) =    -1434.71547907
 
 d Force =-0.2330739E+00[-0.371E+00,-0.955E-01]  d Energy =-0.2336274E+00 0.553E-03
 d Force =-0.1274496E+02[-0.151E+02,-0.104E+02]  d Ewald  =-0.1274661E+02 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.720736  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.322048 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5355: real time    0.7085
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4639.92       4568.62

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5177: real time   15.9011


--------------------------------------- Iteration   2551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0849
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7705: real time    3.7708
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9014: real time    3.9447

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2427476E+00  (-0.7423022E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7245308 magnetization 

  free energy =  -0.143447795034E+04  energy without entropy=  -0.143444817947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0732
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6202: real time    3.6205
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7590: real time    3.7873

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1098053E-01  (-0.1160662E-01)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7231298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2026  2.1050  2.1050  1.6756  1.6756  1.3624  1.3624  1.3090  1.1810  1.1810
  0.8368  0.8368  0.6755  0.6755  0.7266  0.7266  0.6237  0.6237  0.6805  0.4421
  0.4421  0.3680  0.3680  0.2537  0.4687  0.4687  0.4783  0.4783  0.2760  0.3663
  0.3663  0.4297  0.4297  0.3815  0.3571  0.3571  0.3368

  free energy =  -0.143448893087E+04  energy without entropy=  -0.143445913630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0718
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4850: real time    3.4853
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.6145: real time    3.6529

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4779982E-03  (-0.6790794E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7224517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2069  2.1088  2.1088  1.6813  1.6813  1.3695  1.3695  1.3209  1.2022  1.2022
  0.8792  0.8792  0.7847  0.7847  0.6475  0.6475  0.6820  0.6016  0.6016  0.4444
  0.4444  0.3545  0.3545  0.5170  0.4747  0.4747  0.4357  0.4357  0.2698  0.2698
  0.4221  0.4221  0.4044  0.4044  0.3459  0.3459  0.3398  0.3249

  free energy =  -0.143448940887E+04  energy without entropy=  -0.143445971749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2551(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0808
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3671: real time    2.3674
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4316: real time    2.4757

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4723891E-04  (-0.7619050E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7224517 magnetization 

  free energy =  -0.143448945611E+04  energy without entropy=  -0.143445981247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1947: real time    0.1947
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.88685-17361.69279-17030.47430   -80.69878  -376.08969   142.95406
  Hartree  2607.59877  2424.28023  2681.66665   -90.39216  -356.56244    30.95516
  E(xc)   -3992.09594 -3995.03482 -3993.19780     1.33021     1.68869     0.31887
  Local    2207.92737  2646.90973  2061.38758   173.00218   733.54277  -159.84884
  n-local -2681.87031 -2681.87031 -2681.87031     0.00000     0.00000     0.00000
  augment  1409.38833  1409.38833  1409.38833     0.00000     0.00000     0.00000
  Kinetic 10516.14845 10516.71126 10501.63861     2.50828     1.83476    -4.51843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42167   -16.93984   -27.09271     5.74973     4.41409     9.86082
  in kB     -13.79634   -12.03336   -19.24553     4.08437     3.13559     7.00471
  external pressure =      -15.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.59 kB
  Total+kin.     4.114       6.911      -0.242       6.781       3.809       6.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.48945611 eV

  energy  without entropy=    -1434.45981247  energy(sigma->0) =    -1434.47957490
 
 d Force =-0.2305881E+00[-0.367E+00,-0.940E-01]  d Energy =-0.2312794E+00 0.691E-03
 d Force =-0.1329316E+02[-0.156E+02,-0.110E+02]  d Ewald  =-0.1329469E+02 0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.489456  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.090769 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5388: real time    0.6223
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4639.50       4570.73

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6641: real time   15.9771


--------------------------------------- Iteration   2552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0704
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7356: real time    3.7359
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8641: real time    3.8949

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2356698E+00  (-0.7646789E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7282907 magnetization 

  free energy =  -0.143425373908E+04  energy without entropy=  -0.143420960657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0716
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6568: real time    3.6571
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7944: real time    3.8227

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1063867E-01  (-0.1135036E-01)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7251650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2344  2.0009  2.0009  1.6867  1.6867  1.2470  1.2470  1.2201  1.2201  0.9019
  0.9019  0.8670  0.8670  0.6750  0.6750  0.5065  0.5065  0.6400  0.5566  0.5566
  0.4215  0.4215  0.3598  0.3598  0.4673  0.4673  0.3044  0.3044  0.2633  0.2801
  0.3156  0.3936  0.3936  0.4141  0.4141

  free energy =  -0.143426437775E+04  energy without entropy=  -0.143422018050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0717
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4991: real time    3.4997
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6362: real time    3.6656

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5151199E-03  (-0.6658426E-03)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7262657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.2311  2.0137  2.0137  1.6398  1.6398  1.4603  1.3457  1.3457  0.9926  0.9453
  0.9453  0.8880  0.8880  0.6670  0.6670  0.6492  0.4963  0.4963  0.5842  0.5842
  0.4320  0.4320  0.4521  0.4521  0.2449  0.3620  0.3620  0.2904  0.2904  0.3147
  0.3647  0.3647  0.4265  0.4265  0.4167  0.3628

  free energy =  -0.143426489287E+04  energy without entropy=  -0.143422068863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2552(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3717: real time    2.3719
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4440: real time    2.4665

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3659650E-04  (-0.8578121E-04)
 number of electron     895.9999919 magnetization 
 augmentation part      199.7262657 magnetization 

  free energy =  -0.143426492946E+04  energy without entropy=  -0.143422078938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.78099-17365.33265-17032.21712   -78.73175  -384.89055   145.85838
  Hartree  2622.38512  2422.48114  2682.20453   -89.24151  -360.38804    34.15737
  E(xc)   -3992.14699 -3995.11138 -3993.21798     1.36595     1.89822     0.35242
  Local    2174.55874  2652.33734  2062.53264   170.03857   745.75525  -165.69746
  n-local -2681.98087 -2681.98087 -2681.98087     0.00000     0.00000     0.00000
  augment  1409.42479  1409.42479  1409.42479     0.00000     0.00000     0.00000
  Kinetic 10516.80436 10516.56011 10502.39031     2.46878     1.41134    -4.39975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.36732   -17.25300   -26.49519     5.90004     3.78621    10.27096
  in kB     -13.04738   -12.25581   -18.82108     4.19114     2.68957     7.29606
  external pressure =      -14.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.91 kB
  Total+kin.     5.148       6.639      -0.049       6.745       3.414       6.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26492946 eV

  energy  without entropy=    -1434.22078938  energy(sigma->0) =    -1434.25021610
 
 d Force =-0.2241066E+00[-0.360E+00,-0.886E-01]  d Energy =-0.2245266E+00 0.420E-03
 d Force =-0.1372179E+02[-0.160E+02,-0.114E+02]  d Ewald  =-0.1372320E+02 0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.264929  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.866242 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5444: real time    0.5966
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4639.22       4569.61

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7005: real time   15.9385


--------------------------------------- Iteration   2553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8367: real time    3.8371
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9657: real time    3.9956

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2244191E+00  (-0.7137675E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7303031 magnetization 

  free energy =  -0.143404047376E+04  energy without entropy=  -0.143398293367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6344: real time    3.6347
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7641: real time    3.7962

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1027893E-01  (-0.1096891E-01)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7250587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2182  1.9346  1.9346  1.7535  1.7535  1.5302  1.3771  1.3771  1.1451  1.0282
  1.0282  0.8878  0.8878  0.7954  0.7954  0.5964  0.5964  0.6796  0.4809  0.4809
  0.4420  0.4420  0.5102  0.5102  0.2606  0.2606  0.3973  0.3973  0.4492  0.4492
  0.3219  0.3219  0.4556  0.3122  0.3577  0.3577  0.3934  0.3934

  free energy =  -0.143405075269E+04  energy without entropy=  -0.143399325868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0682
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5162: real time    3.5166
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6468: real time    3.6800

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4930463E-03  (-0.6350472E-03)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7271861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2156  1.9398  1.9398  1.7236  1.7236  1.5617  1.4106  1.4106  1.1536  1.1536
  1.1512  0.8776  0.8776  0.8467  0.8467  0.5944  0.5944  0.6781  0.4974  0.4974
  0.5412  0.5412  0.4086  0.4086  0.3918  0.3918  0.2680  0.2680  0.3332  0.3332
  0.2950  0.3212  0.4528  0.4528  0.3879  0.4103  0.4103  0.4483  0.4204

  free energy =  -0.143405124573E+04  energy without entropy=  -0.143399373576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2553(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.1473
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2833: real time    2.2837
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3539: real time    2.4584

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4596697E-04  (-0.7631172E-04)
 number of electron     895.9999843 magnetization 
 augmentation part      199.7271861 magnetization 

  free energy =  -0.143405129170E+04  energy without entropy=  -0.143399372809E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.46961-17367.34919-17034.47357   -76.40772  -393.12308   147.68997
  Hartree  2636.76496  2421.79166  2681.62534   -87.93608  -364.28812    36.58565
  E(xc)   -3992.21270 -3995.18606 -3993.24528     1.38951     2.11419     0.38353
  Local    2142.24842  2654.81729  2065.22415   166.70418   757.58317  -169.84377
  n-local -2681.97887 -2681.97887 -2681.97887     0.00000     0.00000     0.00000
  augment  1409.43421  1409.43421  1409.43421     0.00000     0.00000     0.00000
  Kinetic 10517.39104 10516.35159 10503.06012     2.37039     0.82254    -4.11781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.45403   -17.75085   -25.98538     6.12028     3.10870    10.69757
  in kB     -12.39861   -12.60946   -18.45892     4.34759     2.20829     7.59911
  external pressure =      -14.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      4.13 kB
  Total+kin.     6.060       6.263       0.079       6.710       2.981       6.735


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.05129170 eV

  energy  without entropy=    -1433.99372809  energy(sigma->0) =    -1434.03210383
 
 d Force =-0.2133361E+00[-0.348E+00,-0.791E-01]  d Energy =-0.2136378E+00 0.302E-03
 d Force =-0.1403716E+02[-0.163E+02,-0.118E+02]  d Ewald  =-0.1403842E+02 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.051292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.652604 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5444: real time    0.6085
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4642.73       4568.62

    ORTHCH:  cpu time    0.2551: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6937: real time   16.1503


--------------------------------------- Iteration   2554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0715
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8329: real time    3.8332
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9636: real time    3.9943

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2090014E+00  (-0.7289106E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7277447 magnetization 

  free energy =  -0.143384224435E+04  energy without entropy=  -0.143377392577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0718
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6433: real time    3.6440
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7733: real time    3.8099

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9900113E-02  (-0.1066182E-01)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7256335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2612  2.1809  1.9009  1.7395  1.5204  1.5204  1.4036  1.1838  1.1838  1.0102
  0.8238  0.8238  0.5992  0.5992  0.7528  0.6376  0.6376  0.5850  0.5850  0.5437
  0.4275  0.4275  0.4136  0.4136  0.3094  0.3094  0.2662  0.2832  0.4362  0.4362
  0.3376  0.3376  0.3836  0.3836  0.4282  0.3929

  free energy =  -0.143385214446E+04  energy without entropy=  -0.143378397869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0676
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4538: real time    3.4542
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5838: real time    3.6160

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4638098E-03  (-0.6162112E-03)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7270461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.2655  2.2236  1.8962  1.6780  1.5503  1.5503  1.4563  1.1771  1.1771  1.0184
  0.8483  0.8483  0.5763  0.5763  0.6943  0.6943  0.7517  0.6335  0.6335  0.4123
  0.4123  0.4576  0.4576  0.5184  0.4501  0.4501  0.3785  0.3785  0.2595  0.3227
  0.3227  0.2825  0.4345  0.3321  0.3321  0.3815  0.3815

  free energy =  -0.143385260827E+04  energy without entropy=  -0.143378449315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2554(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3020: real time    2.3022
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3652: real time    2.3995

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4146777E-04  (-0.6979775E-04)
 number of electron     895.9999824 magnetization 
 augmentation part      199.7270461 magnetization 

  free energy =  -0.143385264974E+04  energy without entropy=  -0.143378447047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.14662-17367.79355-17037.10464   -73.69369  -400.75845   148.41061
  Hartree  2650.46929  2422.48421  2681.14270   -86.91664  -367.87862    38.39438
  E(xc)   -3992.28221 -3995.24818 -3993.26802     1.40054     2.33396     0.41638
  Local    2111.59514  2654.27735  2068.19234   163.39889   768.60775  -172.43066
  n-local -2681.84622 -2681.84622 -2681.84622     0.00000     0.00000     0.00000
  augment  1409.45394  1409.45394  1409.45394     0.00000     0.00000     0.00000
  Kinetic 10517.83706 10516.09774 10503.59373     2.25128     0.07757    -3.69107
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.55109   -18.20619   -25.46765     6.44039     2.38221    11.09965
  in kB     -11.75721   -12.93291   -18.09115     4.57498     1.69222     7.88473
  external pressure =      -14.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.37 kB
  Total+kin.     6.942       5.944       0.211       6.704       2.509       7.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.85264974 eV

  energy  without entropy=    -1433.78447047  energy(sigma->0) =    -1433.82992332
 
 d Force =-0.1982203E+00[-0.331E+00,-0.652E-01]  d Energy =-0.1986420E+00 0.422E-03
 d Force =-0.1424644E+02[-0.165E+02,-0.120E+02]  d Ewald  =-0.1424755E+02 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.852650  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.453962 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5336: real time    0.5949
    FEWALD:  cpu time    0.0089: real time    0.0089

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4640.34       4568.20

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6387: real time   15.9178


--------------------------------------- Iteration   2555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0688
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8458: real time    3.8461
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9761: real time    4.0044

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1907622E+00  (-0.8501234E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7294201 magnetization 

  free energy =  -0.143366184611E+04  energy without entropy=  -0.143358738756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.6125: real time    3.6127
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7519: real time    3.7763

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1016998E-01  (-0.1083868E-01)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7255820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.2068  2.2068  2.0294  1.7968  1.5878  1.5878  1.4592  1.1752  1.1752  0.9628
  0.9628  0.9754  0.7878  0.7878  0.5545  0.5545  0.7528  0.6790  0.6790  0.5193
  0.5193  0.3966  0.3966  0.3868  0.3868  0.5083  0.4931  0.4931  0.2640  0.2824
  0.3353  0.3353  0.3998  0.3998  0.4237  0.3364  0.3364  0.3732  0.3521

  free energy =  -0.143367201609E+04  energy without entropy=  -0.143359767627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0662
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4126: real time    3.4129
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5520: real time    3.5723

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5015409E-03  (-0.6249352E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7267315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.1965  2.1965  1.8837  1.4844  1.4844  1.4687  1.2365  1.2365  1.1740  0.8754
  0.8754  0.7567  0.7567  0.7284  0.7284  0.5066  0.5066  0.4779  0.4779  0.4969
  0.4969  0.5080  0.3830  0.3830  0.2937  0.2937  0.3621  0.3621  0.2886  0.4203
  0.3513  0.3513  0.3446  0.3907  0.3662

  free energy =  -0.143367251763E+04  energy without entropy=  -0.143359774411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2555(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0700
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3733: real time    2.3735
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4484: real time    2.4711

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5106761E-04  (-0.7468728E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7267315 magnetization 

  free energy =  -0.143367256869E+04  energy without entropy=  -0.143359791355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0014
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17039.98623-17366.72313-17039.97548   -70.57108  -407.78971   147.99690
  Hartree  2663.43588  2424.17987  2680.10240   -85.63724  -371.16305    39.64788
  E(xc)   -3992.35047 -3995.29733 -3993.27503     1.40220     2.54777     0.44990
  Local    2082.76706  2651.09930  2071.93514   159.51389   778.79693  -173.52150
  n-local -2681.61833 -2681.61833 -2681.61833     0.00000     0.00000     0.00000
  augment  1409.48796  1409.48796  1409.48796     0.00000     0.00000     0.00000
  Kinetic 10518.15868 10515.87214 10504.02149     2.14522    -0.76782    -3.11824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.73693   -18.63101   -24.95334     6.85300     1.62412    11.45494
  in kB     -11.17886   -13.23469   -17.72581     4.86808     1.15371     8.13711
  external pressure =      -14.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.58 kB
  Total+kin.     7.735       5.673       0.344       6.729       2.011       7.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.67256869 eV

  energy  without entropy=    -1433.59791355  energy(sigma->0) =    -1433.64768365
 
 d Force =-0.1796864E+00[-0.312E+00,-0.472E-01]  d Energy =-0.1800810E+00 0.395E-03
 d Force =-0.1435908E+02[-0.166E+02,-0.121E+02]  d Ewald  =-0.1436004E+02 0.953E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1458


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.672569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.273881 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5199: real time    0.6700
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4639.92       4568.06

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6824: real time   16.0848


--------------------------------------- Iteration   2556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0710
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8342: real time    3.8345
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9629: real time    3.9964

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1700913E+00  (-0.9011455E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7295005 magnetization 

  free energy =  -0.143350242630E+04  energy without entropy=  -0.143342641772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0700
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6353: real time    3.6356
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7701: real time    3.8013

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1084106E-01  (-0.1150436E-01)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7248540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.2549  2.1710  1.7042  1.7042  1.5953  1.2873  1.2873  1.2354  1.2354  0.8783
  0.8783  0.8858  0.8858  0.7904  0.7904  0.5039  0.5039  0.5386  0.5386  0.4762
  0.4762  0.4710  0.4710  0.5006  0.3041  0.3041  0.4250  0.4250  0.3370  0.3370
  0.3093  0.3253  0.3253  0.3939  0.3415  0.3667  0.3667

  free energy =  -0.143351326736E+04  energy without entropy=  -0.143343735849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0737
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4112: real time    3.4115
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5488: real time    3.5802

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5145505E-03  (-0.6474408E-03)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7269448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.2522  2.1701  1.7487  1.7487  1.6053  1.3334  1.3334  1.0886  1.0886  1.0170
  1.0170  0.8790  0.8790  0.8114  0.8114  0.5065  0.5065  0.5655  0.5655  0.4693
  0.4693  0.4761  0.4761  0.4775  0.4775  0.3013  0.3013  0.3901  0.3901  0.3050
  0.3050  0.3111  0.3320  0.3320  0.3902  0.3902  0.3690  0.3690

  free energy =  -0.143351378191E+04  energy without entropy=  -0.143343780432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2556(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0685
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3213: real time    2.3215
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3938: real time    2.4180

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5231320E-04  (-0.7564324E-04)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7269448 magnetization 

  free energy =  -0.143351383422E+04  energy without entropy=  -0.143343782957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17025.14041-17364.20178-17042.95995   -67.03382  -414.23157   146.44265
  Hartree  2675.72760  2427.02893  2678.96389   -84.19362  -374.44000    40.30612
  E(xc)   -3992.42125 -3995.33477 -3993.26508     1.39268     2.75896     0.48500
  Local    2055.89056  2645.24499  2075.90594   155.10382   788.50185  -173.06765
  n-local -2681.26242 -2681.26242 -2681.26242     0.00000     0.00000     0.00000
  augment  1409.53344  1409.53344  1409.53344     0.00000     0.00000     0.00000
  Kinetic 10518.35118 10515.67778 10504.29829     2.06586    -1.71536    -2.42237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.95277   -18.94531   -24.41736     7.33492     0.87390    11.74374
  in kB     -10.62183   -13.45796   -17.34507     5.21042     0.62078     8.34226
  external pressure =      -13.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.83 kB
  Total+kin.     8.478       5.506       0.496       6.776       1.515       7.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.51383422 eV

  energy  without entropy=    -1433.43782957  energy(sigma->0) =    -1433.48849934
 
 d Force =-0.1583614E+00[-0.290E+00,-0.265E-01]  d Energy =-0.1587345E+00 0.373E-03
 d Force =-0.1438157E+02[-0.166E+02,-0.121E+02]  d Ewald  =-0.1438238E+02 0.812E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.513834  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.115147 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5312: real time    0.6166
    FEWALD:  cpu time    0.0086: real time    0.0101

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4643.30       4568.62

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6231: real time   15.9036


--------------------------------------- Iteration   2557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8271: real time    3.8273
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9532: real time    3.9811

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1450526E+00  (-0.6865488E-02)
 number of electron     895.9999746 magnetization 
 augmentation part      199.7297293 magnetization 

  free energy =  -0.143336872930E+04  energy without entropy=  -0.143329621781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0655
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6307: real time    3.6310
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7638: real time    3.7902

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9347178E-02  (-0.9972553E-02)
 number of electron     895.9999746 magnetization 
 augmentation part      199.7241732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.1920  2.0259  2.0259  1.6431  1.5036  1.4072  1.4072  1.0775  1.0775  0.9639
  0.9639  0.7542  0.7542  0.4847  0.4847  0.5273  0.5273  0.5494  0.5494  0.5542
  0.5542  0.3849  0.3849  0.4302  0.4302  0.2653  0.3027  0.3027  0.3511  0.3511
  0.3335  0.3335  0.4164  0.3425  0.3778

  free energy =  -0.143337807647E+04  energy without entropy=  -0.143330536460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4176: real time    3.4180
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5548: real time    3.5774

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3959563E-03  (-0.5790458E-03)
 number of electron     895.9999746 magnetization 
 augmentation part      199.7258983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.2167  2.0296  2.0296  1.5965  1.5965  1.3862  1.3862  1.1180  1.1180  1.0128
  1.0128  0.7445  0.7445  0.5048  0.5048  0.6073  0.5748  0.5748  0.5262  0.5262
  0.3647  0.3647  0.4353  0.4353  0.5069  0.4715  0.2528  0.2998  0.2998  0.3438
  0.3438  0.3365  0.3365  0.3492  0.4162  0.3854

  free energy =  -0.143337847243E+04  energy without entropy=  -0.143330602514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2557(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0780
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.4054: real time    2.4057
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4812: real time    2.5105

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2393362E-04  (-0.7502792E-04)
 number of electron     895.9999746 magnetization 
 augmentation part      199.7258983 magnetization 

  free energy =  -0.143337849636E+04  energy without entropy=  -0.143330602768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17011.73531-17360.29912-17045.94447   -63.09119  -420.11767   143.76077
  Hartree  2686.85301  2431.16243  2677.43489   -82.75283  -377.59298    40.22504
  E(xc)   -3992.49277 -3995.36331 -3993.24394     1.37401     2.96239     0.52599
  Local    2031.59557  2636.62215  2080.19478   150.33034   797.62715  -170.89321
  n-local -2680.82023 -2680.82023 -2680.82023     0.00000     0.00000     0.00000
  augment  1409.57963  1409.57963  1409.57963     0.00000     0.00000     0.00000
  Kinetic 10518.35147 10515.48808 10504.44822     2.01479    -2.69646    -1.64378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.30012   -19.26186   -23.98261     7.87512     0.18243    11.97481
  in kB     -10.15821   -13.68282   -17.03625     5.59416     0.12959     8.50640
  external pressure =      -13.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.01 kB
  Total+kin.     9.097       5.364       0.584       6.846       1.055       7.932


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.37849636 eV

  energy  without entropy=    -1433.30602768  energy(sigma->0) =    -1433.35434014
 
 d Force =-0.1348205E+00[-0.267E+00,-0.308E-02]  d Energy =-0.1353379E+00 0.517E-03
 d Force =-0.1432244E+02[-0.166E+02,-0.121E+02]  d Ewald  =-0.1432310E+02 0.660E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.378496  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.979809 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5342: real time    0.6599
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4641.89       4567.36

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7028: real time   16.0597


--------------------------------------- Iteration   2558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0638
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7954: real time    3.7956
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9206: real time    3.9471

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1201334E+00  (-0.6673052E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7272862 magnetization 

  free energy =  -0.143325833903E+04  energy without entropy=  -0.143319300968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0644
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6334: real time    3.6337
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.7915

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9006965E-02  (-0.9717749E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7244243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1819  2.0324  2.0324  1.8724  1.4640  1.4640  1.3065  1.3065  1.1529  1.1529
  1.0388  0.6705  0.6705  0.4930  0.4930  0.5220  0.5220  0.6519  0.6519  0.5655
  0.5655  0.3915  0.3915  0.5555  0.5138  0.5138  0.2680  0.3130  0.3130  0.3202
  0.3202  0.4280  0.4280  0.3521  0.3521  0.4333  0.3518  0.3661

  free energy =  -0.143326734599E+04  energy without entropy=  -0.143320184610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0692
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.4405: real time    3.4408
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5698: real time    3.6040

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4427369E-03  (-0.5567175E-03)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7253202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1837  2.0318  2.0318  1.9362  1.4841  1.4841  1.3716  1.3716  1.2818  1.0965
  1.0965  0.6977  0.6977  0.7301  0.7301  0.4996  0.4996  0.6318  0.6318  0.5191
  0.5191  0.5863  0.3944  0.3944  0.2724  0.3172  0.3172  0.4719  0.4719  0.4103
  0.4103  0.3198  0.3198  0.4244  0.4244  0.3541  0.3541  0.3460  0.3633

  free energy =  -0.143326778873E+04  energy without entropy=  -0.143320234211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2558(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0644
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2858: real time    2.2860
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3588: real time    2.3788

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3687076E-04  (-0.6679297E-04)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7253202 magnetization 

  free energy =  -0.143326782560E+04  energy without entropy=  -0.143320245074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16999.87129-17355.08964-17048.83213   -58.76570  -425.49952   139.98056
  Hartree  2696.89408  2436.20472  2675.70423   -80.85882  -380.81407    39.61679
  E(xc)   -3992.54831 -3995.36973 -3993.19684     1.34692     3.15352     0.56775
  Local    2009.92594  2625.77277  2084.54621   144.71863   806.40566  -167.21842
  n-local -2680.32728 -2680.32728 -2680.32728     0.00000     0.00000     0.00000
  augment  1409.65716  1409.65716  1409.65716     0.00000     0.00000     0.00000
  Kinetic 10518.22510 10515.37851 10504.55256     1.97429    -3.70079    -0.82681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.67609   -19.40496   -23.52757     8.41533    -0.45520    12.11987
  in kB      -9.71492   -13.78447   -16.71300     5.97790    -0.32336     8.60945
  external pressure =      -13.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.24 kB
  Total+kin.     9.664       5.368       0.694       6.906       0.629       8.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.26782560 eV

  energy  without entropy=    -1433.20245074  energy(sigma->0) =    -1433.24603398
 
 d Force =-0.1101958E+00[-0.242E+00, 0.219E-01]  d Energy =-0.1106708E+00 0.475E-03
 d Force =-0.1418486E+02[-0.164E+02,-0.119E+02]  d Ewald  =-0.1418539E+02 0.537E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.267826  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.869138 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5322: real time    0.6047
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4642.03       4566.23

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5751: real time   15.8174


--------------------------------------- Iteration   2559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0619
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7894: real time    3.7897
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9397

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9483155E-01  (-0.6651958E-02)
 number of electron     895.9999541 magnetization 
 augmentation part      199.7288805 magnetization 

  free energy =  -0.143317295718E+04  energy without entropy=  -0.143311670640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6381: real time    3.6385
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.7986

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8877920E-02  (-0.9564039E-02)
 number of electron     895.9999541 magnetization 
 augmentation part      199.7266997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.2855  1.9901  1.8142  1.8142  1.5601  1.5601  1.5641  1.3780  0.9969  0.8619
  0.8619  0.8771  0.8771  0.4993  0.4993  0.6191  0.6191  0.5051  0.5051  0.3807
  0.3807  0.5172  0.5172  0.4377  0.4377  0.3368  0.3368  0.2705  0.3332  0.3332
  0.3289  0.3289  0.3965  0.3965  0.3883  0.3571

  free energy =  -0.143318183510E+04  energy without entropy=  -0.143312575806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0665
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4669: real time    3.4673
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5968: real time    3.6279

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4184263E-03  (-0.5514776E-03)
 number of electron     895.9999541 magnetization 
 augmentation part      199.7262133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.1926  1.9919  1.8625  1.8625  1.5983  1.5983  1.4472  1.4472  1.0198  0.8679
  0.8679  0.8862  0.8862  0.5239  0.5239  0.6096  0.6096  0.5197  0.5197  0.5644
  0.4549  0.4549  0.5043  0.5043  0.3562  0.3562  0.2654  0.3399  0.3399  0.3212
  0.3212  0.3317  0.3317  0.3854  0.3854  0.3933  0.3568

  free energy =  -0.143318225352E+04  energy without entropy=  -0.143312590579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2559(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2467: real time    2.2469
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3184: real time    2.3375

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3929725E-04  (-0.6233913E-04)
 number of electron     895.9999541 magnetization 
 augmentation part      199.7262133 magnetization 

  free energy =  -0.143318229282E+04  energy without entropy=  -0.143312597343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1976: real time    0.1977
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16989.61813-17348.65641-17051.54653   -54.09192  -430.44130   135.14902
  Hartree  2705.96268  2442.19714  2674.13010   -78.93256  -383.78125    38.63584
  E(xc)   -3992.59041 -3995.35934 -3993.12170     1.31312     3.32693     0.61389
  Local    1990.90291  2612.83035  2088.62296   138.70683   814.55811  -162.25110
  n-local -2679.83600 -2679.83600 -2679.83600     0.00000     0.00000     0.00000
  augment  1409.77786  1409.77786  1409.77786     0.00000     0.00000     0.00000
  Kinetic 10517.96352 10515.33308 10504.62502     1.94751    -4.69045    -0.02463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.06905   -19.34478   -22.97977     8.94298    -1.02796    12.12302
  in kB      -9.28370   -13.74172   -16.32387     6.35272    -0.73022     8.61169
  external pressure =      -13.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.54 kB
  Total+kin.    10.187       5.540       0.880       6.955       0.242       8.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.18229282 eV

  energy  without entropy=    -1433.12597343  energy(sigma->0) =    -1433.16351969
 
 d Force =-0.8541676E-01[-0.218E+00, 0.473E-01]  d Energy =-0.8553278E-01 0.116E-03
 d Force =-0.1397212E+02[-0.162E+02,-0.117E+02]  d Ewald  =-0.1397252E+02 0.399E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.182293  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.783605 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5237: real time    0.6304
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4645.41       4565.81

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5483: real time   15.8306


--------------------------------------- Iteration   2560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7669: real time    3.7672
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8934: real time    3.9233

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7050483E-01  (-0.7467582E-02)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7312570 magnetization 

  free energy =  -0.143311174870E+04  energy without entropy=  -0.143306482753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6058: real time    3.6064
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7441: real time    3.7677

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9807598E-02  (-0.1061112E-01)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7252841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.1928  2.0192  1.8941  1.8941  1.6392  1.6392  1.4967  1.4967  0.9875  0.9875
  1.0072  0.9363  0.9363  0.7233  0.7233  0.5504  0.5504  0.5934  0.5934  0.4681
  0.4681  0.5084  0.5084  0.5134  0.5134  0.3834  0.3834  0.2500  0.2714  0.3589
  0.3589  0.3303  0.3303  0.3311  0.3311  0.3673  0.3673  0.4016  0.4244

  free energy =  -0.143312155630E+04  energy without entropy=  -0.143307482002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0668
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5332: real time    3.5335
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6710: real time    3.6939

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4931601E-03  (-0.6457653E-03)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7251999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.1694  2.0767  1.7468  1.7468  1.5657  1.4269  1.1729  1.1729  1.1399  0.9716
  0.9716  0.6686  0.6686  0.6974  0.6974  0.6341  0.6341  0.4824  0.4824  0.5127
  0.5127  0.4051  0.4051  0.4805  0.3484  0.3484  0.2721  0.3042  0.3042  0.3110
  0.3110  0.3985  0.3794  0.3794  0.3608

  free energy =  -0.143312204946E+04  energy without entropy=  -0.143307519589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2560(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0677
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.7689: real time    2.7691
       DOS:  cpu time    0.0019: real time    0.0080
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    2.9043: real time    2.9364

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) :-0.6026086E-04  (-0.1392541E-03)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7250392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1691  2.0010  1.7020  1.7020  1.6447  1.5787  1.5787  1.1189  1.0058  0.9638
  0.9638  0.6769  0.6769  0.7661  0.7661  0.6429  0.6429  0.5576  0.5576  0.4612
  0.4612  0.3797  0.3797  0.3861  0.3861  0.2750  0.3000  0.3000  0.4610  0.3204
  0.3204  0.4209  0.4209  0.3782  0.3782  0.3619

  free energy =  -0.143312210972E+04  energy without entropy=  -0.143307516238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2560(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.1035
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1301: real time    2.1303
       DOS:  cpu time    0.0018: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.1935: real time    2.2627

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.6911047E-04  (-0.4458286E-04)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7250392 magnetization 

  free energy =  -0.143312204061E+04  energy without entropy=  -0.143307524038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16981.01453-17341.08829-17054.02958   -49.11608  -435.01534   129.32807
  Hartree  2714.14415  2448.66004  2672.63488   -76.53567  -386.90431    36.76224
  E(xc)   -3992.64854 -3995.35674 -3993.05776     1.27562     3.48269     0.66646
  Local    1974.27152  2598.21740  2092.20307   131.86163   822.57572  -155.44208
  n-local -2679.25775 -2679.25775 -2679.25775     0.00000     0.00000     0.00000
  augment  1409.84455  1409.84455  1409.84455     0.00000     0.00000     0.00000
  Kinetic 10517.53365 10515.24675 10504.67451     1.90707    -5.64592     0.73336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.75844   -19.36552   -22.61956     9.39256    -1.50716    12.04806
  in kB      -9.06306   -13.75646   -16.06799     6.67209    -1.07062     8.55844
  external pressure =      -12.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.70 kB
  Total+kin.    10.466       5.676       0.944       6.956      -0.087       8.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12204061 eV

  energy  without entropy=    -1433.07524038  energy(sigma->0) =    -1433.10644053
 
 d Force =-0.6061615E-01[-0.194E+00, 0.724E-01]  d Energy =-0.6025222E-01-0.364E-03
 d Force =-0.1368834E+02[-0.159E+02,-0.114E+02]  d Ewald  =-0.1368867E+02 0.333E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.122041  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.723353 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5302: real time    0.6035
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4647.80       4570.73

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   18.3584: real time   18.6800


--------------------------------------- Iteration   2561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0639
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7462: real time    3.7465
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9010

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4463489E-01  (-0.5743831E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7256005 magnetization 

  free energy =  -0.143307747482E+04  energy without entropy=  -0.143303935211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0698
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6237: real time    3.6240
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7878

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8734734E-02  (-0.9495159E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7225576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.2079  2.0951  1.8513  1.8513  1.7891  1.4704  1.4704  1.1416  1.1416  0.7145
  0.7145  0.8441  0.8441  0.8680  0.8680  0.7806  0.6791  0.5302  0.5302  0.4961
  0.4961  0.5050  0.5050  0.4037  0.4037  0.3435  0.3435  0.2892  0.2892  0.3056
  0.3303  0.3303  0.4041  0.4041  0.3696  0.3696  0.3827  0.3537

  free energy =  -0.143308620956E+04  energy without entropy=  -0.143304811172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4516: real time    3.4519
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5952: real time    3.6149

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3891746E-03  (-0.5631402E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7226302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1617  2.1147  1.9030  1.9030  1.8201  1.4638  1.4638  1.1675  1.1675  0.9863
  0.9863  0.7648  0.7648  0.7240  0.7240  0.7404  0.7404  0.6170  0.6170  0.5041
  0.5041  0.4301  0.4301  0.4916  0.3405  0.3405  0.2774  0.2774  0.3894  0.3894
  0.3084  0.3225  0.3225  0.4005  0.4005  0.3663  0.3663  0.3940  0.3556

  free energy =  -0.143308659873E+04  energy without entropy=  -0.143304854942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2561(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2601: real time    2.2604
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3320: real time    2.3522

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3473455E-04  (-0.6350877E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7226302 magnetization 

  free energy =  -0.143308663347E+04  energy without entropy=  -0.143304850234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5517: real time    0.5519
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16974.06791-17332.48432-17056.24337   -43.89498  -439.30004   122.59077
  Hartree  2720.66365  2456.77615  2671.01945   -74.09883  -390.24536    34.11413
  E(xc)   -3992.72090 -3995.36175 -3992.99608     1.23861     3.61176     0.72276
  Local    1960.94750  2580.90931  2095.59971   124.70693   830.57535  -146.98928
  n-local -2678.61816 -2678.61816 -2678.61816     0.00000     0.00000     0.00000
  augment  1409.87561  1409.87561  1409.87561     0.00000     0.00000     0.00000
  Kinetic 10516.96161 10515.10327 10504.67613     1.85586    -6.56539     1.40018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.59008   -19.43137   -22.31819     9.80760    -1.92368    11.83856
  in kB      -8.94346   -13.80323   -15.85391     6.96691    -1.36650     8.40962
  external pressure =      -12.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.80 kB
  Total+kin.    10.614       5.799       0.978       6.946      -0.380       8.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.08663347 eV

  energy  without entropy=    -1433.04850234  energy(sigma->0) =    -1433.07392309
 
 d Force =-0.3541056E-01[-0.169E+00, 0.977E-01]  d Energy =-0.3540714E-01-0.342E-05
 d Force =-0.1333673E+02[-0.156E+02,-0.111E+02]  d Ewald  =-0.1333701E+02 0.279E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.086633  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.687946 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5243: real time    0.5936
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4650.61       4571.44

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4973: real time   15.7691


--------------------------------------- Iteration   2562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0678
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7732: real time    3.7736
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9002: real time    3.9320

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2009543E-01  (-0.6020818E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.7232669 magnetization 

  free energy =  -0.143306650330E+04  energy without entropy=  -0.143303635942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0669
    SETDIJ:  cpu time    0.0255: real time    0.0263
     EDDAV:  cpu time    3.6511: real time    3.6513
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8130

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8882303E-02  (-0.9720790E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.7196785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1121  2.1121  2.0807  1.7268  1.5692  1.5692  1.2926  1.1372  1.1372  0.8768
  0.8768  0.8168  0.8168  0.5380  0.5380  0.6348  0.6348  0.5598  0.5598  0.6019
  0.4152  0.4152  0.4205  0.4205  0.4797  0.2830  0.2830  0.3492  0.3492  0.3025
  0.3025  0.3434  0.3434  0.3761  0.3761  0.3930

  free energy =  -0.143307538560E+04  energy without entropy=  -0.143304459728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5181: real time    3.5183
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6475: real time    3.6727

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3086520E-03  (-0.6241747E-03)
 number of electron     896.0000118 magnetization 
 augmentation part      199.7203151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1571  2.0977  2.0977  1.7778  1.5485  1.5485  1.3486  1.1375  1.1375  0.8601
  0.8601  0.8753  0.8753  0.6048  0.6048  0.5833  0.5833  0.6651  0.6140  0.5945
  0.4315  0.4315  0.4198  0.4198  0.2849  0.2849  0.2839  0.2839  0.3786  0.3786
  0.3923  0.3923  0.4080  0.3157  0.3460  0.3460  0.3693

  free energy =  -0.143307569425E+04  energy without entropy=  -0.143304537949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2562(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3600: real time    2.3603
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4225: real time    2.4506

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.1276567E-05  (-0.7212394E-04)
 number of electron     896.0000118 magnetization 
 augmentation part      199.7203151 magnetization 

  free energy =  -0.143307569298E+04  energy without entropy=  -0.143304517875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5661: real time    0.5662
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16968.75422-17322.94992-17058.17133   -38.49559  -443.37503   115.01725
  Hartree  2726.25092  2465.21500  2669.49448   -71.36169  -393.44586    30.89962
  E(xc)   -3992.79588 -3995.36140 -3992.93044     1.20340     3.71371     0.77842
  Local    1950.17464  2562.41779  2098.55778   116.99523   838.27535  -137.14407
  n-local -2677.96607 -2677.96607 -2677.96607     0.00000     0.00000     0.00000
  augment  1409.90026  1409.90026  1409.90026     0.00000     0.00000     0.00000
  Kinetic 10516.30623 10514.89972 10504.72191     1.78652    -7.43256     1.98241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.51560   -19.47610   -22.02490    10.12787    -2.26439    11.53363
  in kB      -8.89056   -13.83501   -15.64557     7.19442    -1.60852     8.19301
  external pressure =      -12.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.88 kB
  Total+kin.    10.666       5.955       1.018       6.889      -0.631       8.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.07569298 eV

  energy  without entropy=    -1433.04517875  energy(sigma->0) =    -1433.06552157
 
 d Force =-0.1078927E-01[-0.145E+00, 0.123E+00]  d Energy =-0.1094049E-01 0.151E-03
 d Force =-0.1291948E+02[-0.152E+02,-0.107E+02]  d Ewald  =-0.1291976E+02 0.277E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1226


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.075693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.677006 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5340: real time    0.5953
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4655.53       4568.62

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7083: real time   15.9903


--------------------------------------- Iteration   2563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0590
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7692: real time    3.7694
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8970: real time    3.9189

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2142920E-02  (-0.6551801E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.7213411 magnetization 

  free energy =  -0.143307783717E+04  energy without entropy=  -0.143305333645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0629
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6351: real time    3.6355
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.7932

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9810173E-02  (-0.1053930E-01)
 number of electron     896.0000255 magnetization 
 augmentation part      199.7195640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1966  2.1046  2.1046  1.8587  1.5561  1.5561  1.3056  1.1293  1.1293  0.7886
  0.7886  0.9034  0.9034  0.9076  0.9076  0.5984  0.5984  0.6559  0.6308  0.6308
  0.5044  0.5044  0.4117  0.4117  0.3163  0.3163  0.4080  0.4080  0.2803  0.2803
  0.4037  0.3799  0.3799  0.3645  0.3645  0.3021  0.3128  0.3306  0.3520

  free energy =  -0.143308764734E+04  energy without entropy=  -0.143306358141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0621
    SETDIJ:  cpu time    0.0260: real time    0.0280
     EDDAV:  cpu time    3.4886: real time    3.5076
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6274: real time    3.6661

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4502022E-03  (-0.6292270E-03)
 number of electron     896.0000254 magnetization 
 augmentation part      199.7197351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2761  2.1809  1.9474  1.8308  1.5106  1.4214  1.4214  1.0906  1.0906  0.8546
  0.8546  0.8604  0.8604  0.8539  0.6293  0.6293  0.5891  0.5891  0.3001  0.3001
  0.4396  0.4396  0.4043  0.4043  0.3925  0.3925  0.4199  0.4199  0.3902  0.3902
  0.3569  0.3009  0.3009  0.3119  0.3119

  free energy =  -0.143308809755E+04  energy without entropy=  -0.143306389810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2563(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0755
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3742: real time    2.3744
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4456: real time    2.4789

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1425992E-04  (-0.7987041E-04)
 number of electron     896.0000254 magnetization 
 augmentation part      199.7197351 magnetization 

  free energy =  -0.143308811181E+04  energy without entropy=  -0.143306401365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5656: real time    0.5657
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0435
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16965.02025-17312.60019-17059.81691   -32.99199  -447.31404   106.69187
  Hartree  2730.60567  2474.41215  2668.13663   -68.11173  -396.92325    27.32418
  E(xc)   -3992.85263 -3995.33225 -3992.84452     1.16374     3.78891     0.83012
  Local    1942.27151  2542.51043  2101.07883   108.52412   846.20016  -126.22257
  n-local -2677.39948 -2677.39948 -2677.39948     0.00000     0.00000     0.00000
  augment  1409.95412  1409.95412  1409.95412     0.00000     0.00000     0.00000
  Kinetic 10515.66070 10514.63342 10504.84784     1.74613    -8.27296     2.47928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.41183   -19.45328   -21.67497    10.33026    -2.52118    11.10288
  in kB      -8.81685   -13.81880   -15.39699     7.33819    -1.79094     7.88702
  external pressure =      -12.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.00 kB
  Total+kin.    10.710       6.173       1.111       6.775      -0.836       7.764


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.08811181 eV

  energy  without entropy=    -1433.06401365  energy(sigma->0) =    -1433.08007909
 
 d Force = 0.1269194E-01[-0.122E+00, 0.147E+00]  d Energy = 0.1241883E-01 0.273E-03
 d Force =-0.1243770E+02[-0.147E+02,-0.102E+02]  d Ewald  =-0.1243799E+02 0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1469


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.088112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.689424 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5269: real time    0.6218
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4659.47       4570.45

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7003: real time   16.0298


--------------------------------------- Iteration   2564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0824
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7069: real time    3.7072
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8319: real time    3.8793

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2613089E-01  (-0.5396659E-02)
 number of electron     896.0000280 magnetization 
 augmentation part      199.7246089 magnetization 

  free energy =  -0.143311422844E+04  energy without entropy=  -0.143309566420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0804
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6061: real time    3.6064
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7430: real time    3.7808

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8349935E-02  (-0.8979142E-02)
 number of electron     896.0000280 magnetization 
 augmentation part      199.7214483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1748  2.1042  2.1042  1.9099  1.5515  1.5515  1.2199  1.2199  1.0787  1.0787
  1.1687  0.9200  0.9200  0.7234  0.7234  0.7258  0.5846  0.5846  0.2989  0.2989
  0.4675  0.4675  0.4073  0.4073  0.2820  0.3041  0.3041  0.3897  0.3897  0.4705
  0.4542  0.4542  0.4119  0.4119  0.3277  0.3540  0.3668

  free energy =  -0.143312257837E+04  energy without entropy=  -0.143310367389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0613
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.5326: real time    3.5329
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6707: real time    3.6887

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3377392E-03  (-0.5737221E-03)
 number of electron     896.0000280 magnetization 
 augmentation part      199.7208247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.2059  2.1022  2.1022  1.8796  1.5517  1.5517  1.5076  1.5076  1.0565  1.0565
  0.9700  0.9700  0.9445  0.8646  0.7243  0.7243  0.5948  0.5948  0.2927  0.2927
  0.4636  0.4636  0.4140  0.4140  0.4981  0.4981  0.2519  0.4148  0.4148  0.3004
  0.3004  0.4335  0.4335  0.4253  0.3267  0.3513  0.3513  0.3683

  free energy =  -0.143312291611E+04  energy without entropy=  -0.143310413367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2564(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0615
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3879: real time    2.3881
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4503: real time    2.4777

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1203045E-04  (-0.7421903E-04)
 number of electron     896.0000280 magnetization 
 augmentation part      199.7208247 magnetization 

  free energy =  -0.143312292814E+04  energy without entropy=  -0.143310397783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5682: real time    0.5683
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0649: real time    0.0652
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16962.78318-17301.55882-17061.20326   -27.46497  -451.18570    97.69976
  Hartree  2733.99947  2484.05253  2666.88923   -64.58140  -400.68667    23.04544
  E(xc)   -3992.89985 -3995.27572 -3992.73998     1.12111     3.83040     0.87276
  Local    1936.81667  2521.64135  2103.22778    99.62804   854.38750  -113.92726
  n-local -2676.85229 -2676.85229 -2676.85229     0.00000     0.00000     0.00000
  augment  1410.02683  1410.02683  1410.02683     0.00000     0.00000     0.00000
  Kinetic 10515.06469 10514.22433 10505.03493     1.74598    -9.05216     2.90025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.25914   -19.37327   -21.24823    10.44877    -2.70662    10.59095
  in kB      -8.70838   -13.76196   -15.09385     7.42237    -1.92267     7.52337
  external pressure =      -12.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.16 kB
  Total+kin.    10.764       6.444       1.271       6.633      -1.005       7.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12292814 eV

  energy  without entropy=    -1433.10397783  energy(sigma->0) =    -1433.11661137
 
 d Force = 0.3507024E-01[-0.100E+00, 0.171E+00]  d Energy = 0.3481634E-01 0.254E-03
 d Force =-0.1189163E+02[-0.141E+02,-0.965E+01]  d Ewald  =-0.1189196E+02 0.327E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.122928  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.724241 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5298: real time    0.5983
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4661.58       4571.58

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6540: real time   15.9230


--------------------------------------- Iteration   2565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7417: real time    3.7420
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8732: real time    3.9009

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4776144E-01  (-0.4989911E-02)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7253736 magnetization 

  free energy =  -0.143317067755E+04  energy without entropy=  -0.143315592143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6207: real time    3.6210
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7506: real time    3.7855

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8004297E-02  (-0.8835097E-02)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7196024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.2565  1.9504  1.9504  1.9134  1.6555  1.4018  1.4018  1.2175  1.2175  1.0239
  1.0239  0.9394  0.6997  0.6997  0.6194  0.6194  0.6505  0.4518  0.4518  0.5344
  0.2172  0.4572  0.4572  0.3073  0.3073  0.2664  0.3587  0.3587  0.3878  0.3878
  0.3235  0.4172  0.4172  0.3863  0.3863

  free energy =  -0.143317868185E+04  energy without entropy=  -0.143316422348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5693: real time    3.5696
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7067: real time    3.7291

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3907389E-03  (-0.5789960E-03)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7207984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2797  1.9454  1.9454  1.9012  1.7026  1.4326  1.4326  1.2391  1.2391  1.0351
  1.0351  0.9548  0.7227  0.7227  0.6659  0.6659  0.6024  0.4907  0.4907  0.4414
  0.4414  0.2146  0.5106  0.3087  0.3087  0.2590  0.4538  0.4538  0.3804  0.3804
  0.3610  0.3610  0.3377  0.3898  0.3898  0.3734

  free energy =  -0.143317907259E+04  energy without entropy=  -0.143316450303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2565(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0675
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3777: real time    2.3779
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4508: real time    2.4737

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2334714E-04  (-0.7605488E-04)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7207984 magnetization 

  free energy =  -0.143317909593E+04  energy without entropy=  -0.143316455381E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16961.93334-17289.95726-17062.37366   -21.99939  -455.05102    88.12400
  Hartree  2736.23177  2494.22522  2665.54963   -61.06008  -404.49626    18.24553
  E(xc)   -3992.96371 -3995.22268 -3992.64885     1.07671     3.83496     0.90833
  Local    1933.82476  2499.67925  2105.17686    90.67182   862.67527  -100.54127
  n-local -2676.29889 -2676.29889 -2676.29889     0.00000     0.00000     0.00000
  augment  1410.05308  1410.05308  1410.05308     0.00000     0.00000     0.00000
  Kinetic 10514.45637 10513.62047 10505.24368     1.83619    -9.78453     3.23777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.26144   -19.53229   -20.92963    10.52525    -2.82158     9.97435
  in kB      -8.71001   -13.87492   -14.86754     7.47670    -2.00433     7.08536
  external pressure =      -12.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      6.20 kB
  Total+kin.    10.684       6.553       1.369       6.495      -1.141       7.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.17909593 eV

  energy  without entropy=    -1433.16455381  energy(sigma->0) =    -1433.17424856
 
 d Force = 0.5630240E-01[-0.796E-01, 0.192E+00]  d Energy = 0.5616779E-01 0.135E-03
 d Force =-0.1128009E+02[-0.135E+02,-0.905E+01]  d Ewald  =-0.1128049E+02 0.398E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.179096  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.780409 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5359: real time    0.5910
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4662.00       4569.05

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7513: real time   15.9999


--------------------------------------- Iteration   2566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7586: real time    3.7589
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8903: real time    3.9184

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6838803E-01  (-0.5340905E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7192853 magnetization 

  free energy =  -0.143324746062E+04  energy without entropy=  -0.143323612094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0827
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6278: real time    3.6283
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.8067

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7639596E-02  (-0.8378179E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7169776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.1927  1.9837  1.9837  1.9656  1.7123  1.4384  1.4384  1.2571  1.2571  1.1614
  1.1614  0.9068  0.8832  0.8832  0.6444  0.6444  0.6036  0.5788  0.5788  0.4493
  0.4493  0.2672  0.2672  0.4635  0.4635  0.2582  0.2582  0.4777  0.4777  0.3827
  0.3827  0.3665  0.3665  0.3251  0.3545  0.3875  0.3875  0.4129

  free energy =  -0.143325510021E+04  energy without entropy=  -0.143324355082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0815
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.5103: real time    3.5107
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6420: real time    3.6864

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3727844E-03  (-0.4970913E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7185067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2071  1.9687  1.9687  1.9411  1.7869  1.4478  1.4478  1.2711  1.2711  1.2579
  1.2579  0.9435  0.8693  0.8693  0.6799  0.6799  0.5865  0.5865  0.4365  0.4365
  0.5615  0.5076  0.5076  0.2783  0.2783  0.2502  0.2502  0.4461  0.4461  0.4854
  0.3856  0.3856  0.3690  0.3690  0.3354  0.3688  0.3688  0.4198  0.4132

  free energy =  -0.143325547300E+04  energy without entropy=  -0.143324391352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2566(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0782
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2085: real time    2.2088
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2715: real time    2.3146

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2895283E-04  (-0.5734826E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7185067 magnetization 

  free energy =  -0.143325550195E+04  energy without entropy=  -0.143324398823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16962.34071-17277.93109-17063.38871   -16.68332  -458.96067    78.04129
  Hartree  2737.72864  2504.84945  2664.21294   -57.22537  -408.75915    12.80061
  E(xc)   -3993.03300 -3995.15081 -3992.55973     1.02844     3.80163     0.93689
  Local    1932.75120  2476.96601  2106.96574    81.34340   871.53611   -85.97821
  n-local -2675.79496 -2675.79496 -2675.79496     0.00000     0.00000     0.00000
  augment  1410.06336  1410.06336  1410.06336     0.00000     0.00000     0.00000
  Kinetic 10513.94485 10512.80691 10505.54220     2.03399   -10.47366     3.50267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.31208   -19.82260   -20.59063    10.49714    -2.85573     9.30326
  in kB      -8.74599   -14.08115   -14.62672     7.45673    -2.02859     6.60865
  external pressure =      -12.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      6.21 kB
  Total+kin.    10.550       6.574       1.496       6.321      -1.238       6.616


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.25550195 eV

  energy  without entropy=    -1433.24398823  energy(sigma->0) =    -1433.25166404
 
 d Force = 0.7663000E-01[-0.596E-01, 0.213E+00]  d Energy = 0.7640602E-01 0.224E-03
 d Force =-0.1060325E+02[-0.128E+02,-0.838E+01]  d Ewald  =-0.1060371E+02 0.461E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.255502  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.856815 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5313: real time    0.5861
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4664.11       4568.91

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5201: real time   15.8319


--------------------------------------- Iteration   2567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0627
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7454: real time    3.7458
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.8973

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8700932E-01  (-0.5573328E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7204732 magnetization 

  free energy =  -0.143334248232E+04  energy without entropy=  -0.143333210581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0652
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6484: real time    3.6488
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    3.8074

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8357673E-02  (-0.9071095E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7174018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2793  1.9773  1.9773  1.8450  1.8450  1.3830  1.3830  1.3052  1.3052  0.9652
  0.9652  0.8807  0.7749  0.7749  0.5045  0.5045  0.5989  0.5989  0.4143  0.4143
  0.5069  0.5069  0.5318  0.2677  0.2677  0.2781  0.3390  0.3390  0.3300  0.3300
  0.3738  0.3738  0.4301  0.4023  0.4023  0.3765

  free energy =  -0.143335083999E+04  energy without entropy=  -0.143334067019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0652
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3588: real time    3.3592
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4888: real time    3.5185

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3843881E-03  (-0.5252591E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7177210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.3028  1.9359  1.9359  1.8634  1.8634  1.3749  1.3749  1.2971  1.2971  1.0849
  1.0849  0.8750  0.7721  0.7721  0.5770  0.5770  0.6429  0.6429  0.2630  0.2630
  0.3599  0.3599  0.4121  0.4121  0.5102  0.5102  0.2715  0.3639  0.3639  0.4428
  0.4428  0.3475  0.3475  0.3575  0.4013  0.4013  0.3815

  free energy =  -0.143335122438E+04  energy without entropy=  -0.143334093871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2567(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0622
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.3171: real time    2.3173
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3815: real time    2.4082

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2962362E-04  (-0.6024360E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7177210 magnetization 

  free energy =  -0.143335125400E+04  energy without entropy=  -0.143334105171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16963.85448-17265.61964-17064.32459   -11.60682  -462.95648    67.51888
  Hartree  2737.98940  2515.76892  2662.97838   -53.19896  -413.17032     6.83986
  E(xc)   -3993.10216 -3995.05441 -3992.46954     0.97521     3.73140     0.95409
  Local    1933.97839  2453.77900  2108.52781    71.85026   880.67443   -70.44125
  n-local -2675.37455 -2675.37455 -2675.37455     0.00000     0.00000     0.00000
  augment  1410.07319  1410.07319  1410.07319     0.00000     0.00000     0.00000
  Kinetic 10513.57073 10511.82031 10505.91985     2.35150   -11.13620     3.68976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.35097   -20.23866   -20.30094    10.37119    -2.85717     8.56135
  in kB      -8.77361   -14.37670   -14.42094     7.36726    -2.02961     6.08162
  external pressure =      -12.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      6.17 kB
  Total+kin.    10.407       6.505       1.604       6.115      -1.332       6.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.35125400 eV

  energy  without entropy=    -1433.34105171  energy(sigma->0) =    -1433.34785324
 
 d Force = 0.9606529E-01[-0.404E-01, 0.233E+00]  d Energy = 0.9575205E-01 0.313E-03
 d Force =-0.9860743E+01[-0.121E+02,-0.765E+01]  d Ewald  =-0.9861297E+01 0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.351254  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.952567 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5371: real time    0.5906
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4665.66       4571.02

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4717: real time   15.7367


--------------------------------------- Iteration   2568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0664
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7898: real time    3.7902
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9169: real time    3.9457

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1051108E+00  (-0.6811839E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.7213447 magnetization 

  free energy =  -0.143345633517E+04  energy without entropy=  -0.143344493122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0702
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5922: real time    3.5925
       DOS:  cpu time    0.0021: real time    0.0192
    CHARGE:  cpu time    0.0582: real time    0.0731
    MIXING:  cpu time    0.0083: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    3.7307: real time    3.8258

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8968401E-02  (-0.9608681E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.7194657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.3076  1.9873  1.9873  1.8642  1.8642  1.4389  1.4389  1.2672  1.2672  1.1707
  1.1707  0.7673  0.7673  0.8982  0.7985  0.7985  0.6199  0.6199  0.5062  0.5062
  0.3922  0.3922  0.2664  0.2664  0.5116  0.5116  0.2947  0.2947  0.2949  0.4142
  0.4142  0.3580  0.3580  0.4840  0.3562  0.3917  0.3917  0.3898  0.4224

  free energy =  -0.143346530357E+04  energy without entropy=  -0.143345398506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.1012
    SETDIJ:  cpu time    0.0258: real time    0.0990
     EDDAV:  cpu time    3.4798: real time    3.4802
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6164: real time    3.7190

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4057852E-03  (-0.5657678E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.7192728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.3062  2.0165  1.8767  1.8767  1.7698  1.7698  1.3757  1.1714  1.0917  1.0917
  0.8479  0.8479  0.7861  0.7861  0.5744  0.5744  0.5389  0.5389  0.4724  0.4724
  0.2660  0.2660  0.2481  0.4776  0.4063  0.4063  0.3987  0.3987  0.3344  0.3344
  0.3392  0.3392  0.4054  0.3907  0.3907

  free energy =  -0.143346570935E+04  energy without entropy=  -0.143345436014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2568(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3153: real time    2.3155
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3825: real time    2.4078

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4456266E-04  (-0.6837012E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.7192728 magnetization 

  free energy =  -0.143346575392E+04  energy without entropy=  -0.143345437891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16966.31101-17253.16368-17065.27333    -6.85881  -467.07139    56.61404
  Hartree  2737.55591  2526.78546  2661.48555   -48.94831  -417.82353     0.76188
  E(xc)   -3993.16279 -3994.93156 -3992.37262     0.92132     3.62405     0.96700
  Local    1936.84924  2430.50241  2110.45638    62.29843   890.24651   -54.35571
  n-local -2675.05246 -2675.05246 -2675.05246     0.00000     0.00000     0.00000
  augment  1410.09878  1410.09878  1410.09878     0.00000     0.00000     0.00000
  Kinetic 10513.29724 10510.67047 10506.34864     2.76497   -11.78100     3.77768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.35657   -20.72206   -19.94055    10.17760    -2.80535     7.76489
  in kB      -8.77759   -14.72009   -14.16493     7.22974    -1.99281     5.51585
  external pressure =      -12.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      6.15 kB
  Total+kin.    10.273       6.386       1.780       5.900      -1.407       5.558


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.46575392 eV

  energy  without entropy=    -1433.45437891  energy(sigma->0) =    -1433.46196225
 
 d Force = 0.1146877E+00[-0.220E-01, 0.251E+00]  d Energy = 0.1144999E+00 0.188E-03
 d Force =-0.9050105E+01[-0.112E+02,-0.686E+01]  d Ewald  =-0.9050720E+01 0.615E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.465754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.067066 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5329: real time    0.5913
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4665.94       4571.86

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.5971: real time   16.0190


--------------------------------------- Iteration   2569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8173: real time    3.8176
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9435: real time    3.9730

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1230374E+00  (-0.7080526E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7225610 magnetization 

  free energy =  -0.143358874677E+04  energy without entropy=  -0.143357337401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5506: real time    3.5509
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6906: real time    3.7139

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.9185863E-02  (-0.9916795E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7201907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.3158  1.9430  1.9430  1.8439  1.8439  1.6756  1.4373  1.2167  1.1326  1.1326
  0.9123  0.9123  0.7609  0.7609  0.6956  0.6956  0.5951  0.5951  0.4489  0.4489
  0.5335  0.5335  0.4848  0.4848  0.2647  0.2647  0.2563  0.2870  0.3327  0.3327
  0.4131  0.4131  0.3385  0.4001  0.4001  0.3946  0.3946

  free energy =  -0.143359793263E+04  energy without entropy=  -0.143358269826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0738
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.5323: real time    3.5326
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6676: real time    3.6997

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4990661E-03  (-0.5870387E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7194200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.3139  1.9718  1.9283  1.9283  1.7689  1.7133  1.3861  1.2129  1.2129  1.1704
  0.9465  0.9465  0.7590  0.7590  0.8104  0.8104  0.5611  0.5611  0.4429  0.4429
  0.5227  0.5227  0.5352  0.5352  0.2380  0.4192  0.4192  0.2675  0.2912  0.2912
  0.3309  0.3309  0.3642  0.3642  0.4243  0.4034  0.4034  0.3866

  free energy =  -0.143359843170E+04  energy without entropy=  -0.143358314362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2569(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0587
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3673: real time    2.3683
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4299: real time    2.4547

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3214576E-04  (-0.7482539E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7194200 magnetization 

  free energy =  -0.143359846384E+04  energy without entropy=  -0.143358330476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5661: real time    0.5664
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16969.53642-17240.69872-17066.34276    -2.52560  -471.33155    45.37309
  Hartree  2736.39077  2538.30589  2659.62175   -44.72567  -422.73543    -6.21659
  E(xc)   -3993.22797 -3994.79646 -3992.28204     0.86852     3.47769     0.97227
  Local    1941.14812  2406.70697  2112.90337    53.03262   900.30868   -36.96692
  n-local -2674.79457 -2674.79457 -2674.79457     0.00000     0.00000     0.00000
  augment  1410.10358  1410.10358  1410.10358     0.00000     0.00000     0.00000
  Kinetic 10513.12698 10509.39279 10506.79405     3.27084   -12.41413     3.77352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.42099   -21.41199   -19.62810     9.92071    -2.69475     6.93537
  in kB      -8.82335   -15.21019   -13.94298     7.04726    -1.91424     4.92659
  external pressure =      -12.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      6.05 kB
  Total+kin.    10.085       6.112       1.941       5.676      -1.461       4.971


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.59846384 eV

  energy  without entropy=    -1433.58330476  energy(sigma->0) =    -1433.59341081
 
 d Force = 0.1328202E+00[-0.384E-02, 0.269E+00]  d Energy = 0.1327099E+00 0.110E-03
 d Force =-0.8169654E+01[-0.103E+02,-0.599E+01]  d Ewald  =-0.8170331E+01 0.677E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.598464  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.199776 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5353: real time    0.6031
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4671.00       4571.44

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6983: real time   15.9486


--------------------------------------- Iteration   2570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0637
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7490: real time    3.7494
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8778: real time    3.9040

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1410927E+00  (-0.6583239E-02)
 number of electron     895.9999630 magnetization 
 augmentation part      199.7213365 magnetization 

  free energy =  -0.143373952439E+04  energy without entropy=  -0.143371772700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0713
    SETDIJ:  cpu time    0.0253: real time    0.0269
     EDDAV:  cpu time    3.5981: real time    3.5985
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7290: real time    3.7656

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8799597E-02  (-0.9402733E-02)
 number of electron     895.9999630 magnetization 
 augmentation part      199.7190040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2596  1.9581  1.9287  1.9287  1.6480  1.3407  1.3407  1.2981  1.2049  1.2049
  0.8507  0.8507  0.7115  0.7115  0.6302  0.6302  0.6402  0.6402  0.4402  0.4402
  0.4573  0.4573  0.2510  0.3008  0.3008  0.3085  0.3406  0.3406  0.3769  0.3769
  0.4207  0.4207  0.3591  0.4091  0.4091

  free energy =  -0.143374832399E+04  energy without entropy=  -0.143372657704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0717
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4642: real time    3.4646
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6041: real time    3.6308

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4381427E-03  (-0.5600224E-03)
 number of electron     895.9999630 magnetization 
 augmentation part      199.7180439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2568  1.9587  1.9262  1.9262  1.6801  1.4431  1.4431  1.2561  1.2561  1.1001
  0.8509  0.8509  0.7668  0.7668  0.6389  0.6389  0.5382  0.5382  0.5853  0.5853
  0.4292  0.4292  0.2394  0.2847  0.2847  0.3532  0.3532  0.4401  0.4401  0.3172
  0.3813  0.3813  0.4123  0.4123  0.3878  0.3878

  free energy =  -0.143374876213E+04  energy without entropy=  -0.143372694937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2570(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.1411
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2098: real time    2.2100
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2925: real time    2.3782

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4629266E-04  (-0.6289420E-04)
 number of electron     895.9999630 magnetization 
 augmentation part      199.7180439 magnetization 

  free energy =  -0.143374880842E+04  energy without entropy=  -0.143372701258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16973.35178-17228.35201-17067.65354     1.31035  -475.75647    33.82955
  Hartree  2734.78967  2549.43898  2657.58476   -40.50668  -427.74150   -13.31987
  E(xc)   -3993.29695 -3994.65603 -3992.20049     0.81882     3.29350     0.97694
  Local    1946.38673  2383.37819  2115.77577    44.13153   910.69208   -19.06580
  n-local -2674.59868 -2674.59868 -2674.59868     0.00000     0.00000     0.00000
  augment  1410.08016  1410.08016  1410.08016     0.00000     0.00000     0.00000
  Kinetic 10513.01701 10508.04490 10507.17526     3.83870   -13.03113     3.64710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.60532   -22.29595   -19.46823     9.59272    -2.54352     6.06792
  in kB      -8.95429   -15.83811   -13.82942     6.81427    -1.80681     4.31040
  external pressure =      -12.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      5.84 kB
  Total+kin.     9.804       5.688       2.012       5.436      -1.503       4.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.74880842 eV

  energy  without entropy=    -1433.72701258  energy(sigma->0) =    -1433.74154314
 
 d Force = 0.1506283E+00[ 0.140E-01, 0.287E+00]  d Energy = 0.1503446E+00 0.284E-03
 d Force =-0.7219967E+01[-0.938E+01,-0.506E+01]  d Ewald  =-0.7220697E+01 0.729E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.748808  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.350121 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5311: real time    0.5841
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4671.14       4568.34

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4527: real time   15.7604


--------------------------------------- Iteration   2571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0850
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8295: real time    3.8299
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9566: real time    4.0045

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1570479E+00  (-0.7388817E-02)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7187122 magnetization 

  free energy =  -0.143390581008E+04  energy without entropy=  -0.143387502777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0639
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6231: real time    3.6235
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7612: real time    3.7815

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9460928E-02  (-0.1010379E-01)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7175161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.2663  2.0115  2.0115  1.8577  1.8577  1.4575  1.4575  1.2401  1.2401  1.2089
  0.9041  0.9041  0.7790  0.7790  0.7523  0.6428  0.6428  0.6304  0.6304  0.5884
  0.5884  0.4228  0.4228  0.2342  0.3148  0.3148  0.2891  0.2891  0.3048  0.4365
  0.4365  0.3896  0.3896  0.4614  0.3967  0.3967  0.4037  0.4037

  free energy =  -0.143391527100E+04  energy without entropy=  -0.143388453029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0621
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4890: real time    3.4893
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time    3.6270: real time    3.6799

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4666961E-03  (-0.6189020E-03)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7177274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.2354  2.1199  2.1199  1.9539  1.6690  1.6690  1.3017  1.3017  1.2305  1.2305
  0.8877  0.8877  0.7698  0.7698  0.7929  0.7438  0.7438  0.5644  0.5644  0.5888
  0.5701  0.5701  0.4278  0.4278  0.2390  0.3097  0.3097  0.2965  0.2965  0.3046
  0.4238  0.4238  0.3745  0.3745  0.4181  0.4181  0.4036  0.4036  0.4011

  free energy =  -0.143391573770E+04  energy without entropy=  -0.143388500321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2571(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.1366
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2506: real time    2.2741
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3392: real time    2.4104

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2467218E-04  (-0.7226218E-04)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7177274 magnetization 

  free energy =  -0.143391576237E+04  energy without entropy=  -0.143388502956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16977.57568-17216.24265-17069.33522     4.57239  -480.36227    22.00447
  Hartree  2732.58622  2560.74495  2655.09649   -36.33863  -432.86866   -20.96746
  E(xc)   -3993.34999 -3994.49980 -3992.11041     0.77578     3.07670     0.97866
  Local    1952.65003  2360.10863  2119.58286    35.75555   921.40307    -0.25675
  n-local -2674.47175 -2674.47175 -2674.47175     0.00000     0.00000     0.00000
  augment  1410.06359  1410.06359  1410.06359     0.00000     0.00000     0.00000
  Kinetic 10512.95307 10506.74546 10507.44413     4.42509   -13.64487     3.44112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.77599   -23.18305   -19.36179     9.19019    -2.39603     5.20003
  in kB      -9.07553   -16.46827   -13.75381     6.52833    -1.70204     3.69389
  external pressure =      -13.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      5.61 kB
  Total+kin.     9.528       5.247       2.067       5.173      -1.565       3.719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.91576237 eV

  energy  without entropy=    -1433.88502956  energy(sigma->0) =    -1433.90551810
 
 d Force = 0.1673538E+00[ 0.303E-01, 0.304E+00]  d Energy = 0.1669540E+00 0.400E-03
 d Force =-0.6203160E+01[-0.835E+01,-0.406E+01]  d Ewald  =-0.6203913E+01 0.753E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.915762  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.517075 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5348: real time    0.5934
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4675.22       4566.52

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6382: real time   15.9998


--------------------------------------- Iteration   2572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0641
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7952: real time    3.7955
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9232: real time    3.9502

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1722628E+00  (-0.7890917E-02)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7215874 magnetization 

  free energy =  -0.143408800046E+04  energy without entropy=  -0.143404648287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0888
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5968: real time    3.5972
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7297: real time    3.7801

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9130206E-02  (-0.9705266E-02)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7176540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3179  2.0713  1.9790  1.9790  1.7357  1.3565  1.3565  1.0664  1.0664  0.8251
  0.8251  0.8509  0.8509  0.9017  0.9017  0.7070  0.6077  0.6077  0.4254  0.4254
  0.5445  0.2313  0.2558  0.2558  0.4409  0.4409  0.3402  0.3402  0.4737  0.4306
  0.4306  0.3867  0.3867  0.3501  0.3998  0.3732

  free energy =  -0.143409713066E+04  energy without entropy=  -0.143405585906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0627
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4574: real time    3.4577
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5958: real time    3.6159

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4796387E-03  (-0.5826475E-03)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7184480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.3189  2.0840  1.9758  1.9758  1.7605  1.3661  1.3661  1.0573  1.0573  0.9035
  0.9035  0.9472  0.9472  0.8171  0.8171  0.7837  0.6922  0.6922  0.4281  0.4281
  0.2302  0.2527  0.2527  0.5159  0.4583  0.4583  0.3900  0.3900  0.3174  0.3174
  0.4383  0.4383  0.3912  0.3912  0.3559  0.4090  0.4007

  free energy =  -0.143409761030E+04  energy without entropy=  -0.143405622307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2572(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0630
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2692: real time    2.2695
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3407: real time    2.3602

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4440765E-04  (-0.6801299E-04)
 number of electron     895.9999618 magnetization 
 augmentation part      199.7184480 magnetization 

  free energy =  -0.143409765471E+04  energy without entropy=  -0.143405633530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.2008: real time    0.2009
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0688
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16982.03051-17204.47470-17071.52522     7.18895  -485.15939     9.90808
  Hartree  2729.89036  2571.86949  2651.94892   -32.52291  -438.04229   -28.84331
  E(xc)   -3993.38485 -3994.32542 -3992.00650     0.73784     2.83168     0.97754
  Local    1959.59514  2337.27294  2124.63563    28.34176   932.38157    19.13375
  n-local -2674.41775 -2674.41775 -2674.41775     0.00000     0.00000     0.00000
  augment  1410.05957  1410.05957  1410.05957     0.00000     0.00000     0.00000
  Kinetic 10512.91923 10505.56127 10507.57601     5.00177   -14.24977     3.16113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.00029   -24.08608   -19.36082     8.74741    -2.23819     4.33720
  in kB      -9.23486   -17.10975   -13.75312     6.21379    -1.58992     3.08096
  external pressure =      -13.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      5.35 kB
  Total+kin.     9.211       4.776       2.066       4.908      -1.633       3.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09765471 eV

  energy  without entropy=    -1434.05633530  energy(sigma->0) =    -1434.08388157
 
 d Force = 0.1822439E+00[ 0.446E-01, 0.320E+00]  d Energy = 0.1818923E+00 0.352E-03
 d Force =-0.5122151E+01[-0.725E+01,-0.300E+01]  d Ewald  =-0.5122910E+01 0.759E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1782


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0157

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.097655  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.698967 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5286: real time    0.7078
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4676.77       4563.14

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5401: real time   16.0183


--------------------------------------- Iteration   2573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0642
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.8314: real time    3.8317
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9597: real time    3.9867

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1852738E+00  (-0.6988825E-02)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7209532 magnetization 

  free energy =  -0.143428288406E+04  energy without entropy=  -0.143423024611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0658
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6295: real time    3.6298
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7682: real time    3.7904

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9070533E-02  (-0.9637830E-02)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7177434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.3124  2.0618  1.9604  1.9604  1.8729  1.4050  1.4050  1.0590  1.0590  1.0193
  1.0193  0.9185  0.9185  0.9474  0.9474  0.7393  0.7393  0.7702  0.4201  0.4201
  0.4955  0.4955  0.5660  0.2281  0.2508  0.2508  0.4179  0.4179  0.3134  0.3134
  0.4645  0.4645  0.4289  0.4289  0.3653  0.3653  0.4012  0.4012  0.4103

  free energy =  -0.143429195459E+04  energy without entropy=  -0.143423937241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0640
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5382: real time    3.5385
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6753: real time    3.6964

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4701446E-03  (-0.5759159E-03)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7199756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.0770  2.0770  2.0189  1.9137  1.6352  1.2085  1.2085  1.0502  1.0502  0.9826
  0.9826  0.9589  0.8812  0.7153  0.7153  0.6264  0.6264  0.5716  0.5716  0.4199
  0.4199  0.2259  0.4240  0.4240  0.2835  0.2835  0.3069  0.4120  0.4120  0.3722
  0.3722  0.4281  0.4281  0.3755  0.4194

  free energy =  -0.143429242474E+04  energy without entropy=  -0.143423980263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2573(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0700
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2422: real time    2.2425
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3052: real time    2.3398

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5143297E-04  (-0.6692665E-04)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7199756 magnetization 

  free energy =  -0.143429247617E+04  energy without entropy=  -0.143423990862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0657: real time    0.0661
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16986.54669-17193.13628-17074.36630     9.09409  -490.15395    -2.45703
  Hartree  2726.80126  2582.99474  2648.15668   -28.84925  -443.34992   -37.17077
  E(xc)   -3993.39364 -3994.13411 -3991.88126     0.70780     2.56591     0.96998
  Local    1967.00475  2314.79011  2131.09510    21.74422   943.70921    39.31006
  n-local -2674.41549 -2674.41549 -2674.41549     0.00000     0.00000     0.00000
  augment  1410.08128  1410.08128  1410.08128     0.00000     0.00000     0.00000
  Kinetic 10512.85991 10504.54169 10507.49804     5.53224   -14.84141     2.84270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.24010   -24.90952   -19.46341     8.22909    -2.07016     3.49493
  in kB      -9.40521   -17.69468   -13.82600     5.84560    -1.47056     2.48265
  external pressure =      -13.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      5.08 kB
  Total+kin.     8.883       4.338       2.013       4.610      -1.702       2.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.29247617 eV

  energy  without entropy=    -1434.23990862  energy(sigma->0) =    -1434.27495365
 
 d Force = 0.1949721E+00[ 0.565E-01, 0.333E+00]  d Energy = 0.1948215E+00 0.151E-03
 d Force =-0.3980564E+01[-0.609E+01,-0.187E+01]  d Ewald  =-0.3981277E+01 0.713E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1689


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.292476  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.893789 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5404: real time    0.7087
    FEWALD:  cpu time    0.0089: real time    0.0155

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4674.23       4564.83

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6602: real time   16.0874


--------------------------------------- Iteration   2574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0786
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7897: real time    3.8061
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9185: real time    3.9740

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1954960E+00  (-0.7460904E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7224065 magnetization 

  free energy =  -0.143448792077E+04  energy without entropy=  -0.143442433622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0656
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6227: real time    3.6230
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7576: real time    3.7828

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9289529E-02  (-0.9901684E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7189590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.1486  2.0902  1.9861  1.8649  1.6431  1.4612  0.9647  0.9647  1.1105  1.1105
  0.9509  0.9509  1.0094  1.0094  0.8612  0.7152  0.7152  0.4241  0.4241  0.5135
  0.5135  0.5427  0.5065  0.5065  0.4437  0.4437  0.2382  0.2870  0.2870  0.3449
  0.3449  0.3132  0.3880  0.3880  0.4437  0.3776  0.4086

  free energy =  -0.143449721029E+04  energy without entropy=  -0.143443361478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4505: real time    3.4508
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5871: real time    3.6156

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4660223E-03  (-0.5728125E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7199144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.1255  2.1255  1.9662  1.9662  1.6689  1.4463  1.1256  1.1256  1.1298  1.1298
  0.8952  0.8952  0.9502  0.9502  0.9242  0.7107  0.7107  0.6006  0.6006  0.2176
  0.4317  0.4317  0.2829  0.2829  0.4967  0.4967  0.4960  0.4960  0.4346  0.4346
  0.3412  0.3412  0.3306  0.4476  0.3839  0.3839  0.3835  0.4091

  free energy =  -0.143449767632E+04  energy without entropy=  -0.143443404876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2574(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0628
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2442: real time    2.2444
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3085: real time    2.3358

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3624187E-04  (-0.6690771E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7199144 magnetization 

  free energy =  -0.143449771256E+04  energy without entropy=  -0.143443401065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0619: real time    0.0619
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16990.96535-17182.29694-17077.99967    10.22801  -495.34726   -15.09515
  Hartree  2723.54431  2593.76309  2643.77409   -25.64546  -448.50568   -45.74116
  E(xc)   -3993.37854 -3993.93660 -3991.74046     0.69187     2.28084     0.96127
  Local    1974.48697  2293.02700  2139.02809    16.44023   955.04787    60.06732
  n-local -2674.43195 -2674.43195 -2674.43195     0.00000     0.00000     0.00000
  augment  1410.09874  1410.09874  1410.09874     0.00000     0.00000     0.00000
  Kinetic 10512.70577 10503.70041 10507.17677     5.97984   -15.39485     2.48371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.57154   -25.70773   -19.72588     7.69448    -1.91908     2.67599
  in kB      -9.64065   -18.26170   -14.01244     5.46584    -1.36324     1.90091
  external pressure =      -13.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.75 kB
  Total+kin.     8.495       3.893       1.866       4.314      -1.788       1.847


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.49771256 eV

  energy  without entropy=    -1434.43401065  energy(sigma->0) =    -1434.47647859
 
 d Force = 0.2051688E+00[ 0.657E-01, 0.345E+00]  d Energy = 0.2052364E+00-0.676E-04
 d Force =-0.2786733E+01[-0.488E+01,-0.695E+00]  d Ewald  =-0.2787378E+01 0.646E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.497713  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.099025 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5318: real time    0.5873
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36887.20 KBytes
  max/ min on nodes  :       4678.31       4564.12

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5408: real time   15.8120


--------------------------------------- Iteration   2575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0651
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8280: real time    3.8283
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9552: real time    3.9835

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2031859E+00  (-0.7713145E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7215209 magnetization 

  free energy =  -0.143470086219E+04  energy without entropy=  -0.143462677407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0658
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5918: real time    3.5921
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0608
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7245: real time    3.7555

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9520730E-02  (-0.1018141E-01)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7167389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8193
  2.0924  1.9739  1.9739  1.9355  1.8120  1.3590  1.3590  1.0775  1.0775  1.0434
  1.0434  0.8286  0.8286  0.7801  0.7801  0.6753  0.6753  0.5063  0.5063  0.4383
  0.4383  0.5044  0.5044  0.4193  0.4193  0.2524  0.3279  0.3279  0.4670  0.4422
  0.3398  0.3398  0.3847  0.3847  0.3553

  free energy =  -0.143471038292E+04  energy without entropy=  -0.143463625803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5096: real time    3.5099
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6433: real time    3.6647

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5024403E-03  (-0.6058557E-03)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7180293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8238
  2.0439  2.0439  2.0740  1.8959  1.8086  1.4114  1.4114  1.2027  1.2027  0.9962
  0.9962  0.8143  0.8143  0.7485  0.7485  0.7226  0.7226  0.5722  0.5722  0.4673
  0.4673  0.2509  0.4497  0.4497  0.4927  0.4927  0.4249  0.4249  0.3382  0.3382
  0.3341  0.3341  0.4363  0.4003  0.4003  0.3531

  free energy =  -0.143471088536E+04  energy without entropy=  -0.143463679567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2575(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3524: real time    2.3526
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.4284: real time    2.4501

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4657866E-04  (-0.7730741E-04)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7180293 magnetization 

  free energy =  -0.143471093194E+04  energy without entropy=  -0.143463684264E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0652
    FORHAR:  cpu time    0.0416: real time    0.0422
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16995.14398-17172.01004-17082.55849    10.53819  -500.73312   -28.01366
  Hartree  2720.07141  2604.74583  2638.64026   -22.82154  -453.51511   -54.57209
  E(xc)   -3993.35046 -3993.73975 -3991.59529     0.68586     1.97970     0.94751
  Local    1981.92737  2271.36598  2148.67415    12.37223   966.35229    81.42545
  n-local -2674.44304 -2674.44304 -2674.44304     0.00000     0.00000     0.00000
  augment  1410.07209  1410.07209  1410.07209     0.00000     0.00000     0.00000
  Kinetic 10512.43078 10502.99069 10506.60712     6.35073   -15.88964     2.11034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.06731   -26.64973   -20.23469     7.12546    -1.80588     1.89756
  in kB      -9.99283   -18.93085   -14.37388     5.06163    -1.28282     1.34795
  external pressure =      -14.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.29 kB
  Total+kin.     7.996       3.318       1.563       4.002      -1.901       1.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.71093194 eV

  energy  without entropy=    -1434.63684264  energy(sigma->0) =    -1434.68623551
 
 d Force = 0.2131919E+00[ 0.732E-01, 0.353E+00]  d Energy = 0.2132194E+00-0.274E-04
 d Force =-0.1548810E+01[-0.363E+01, 0.528E+00]  d Ewald  =-0.1549355E+01 0.545E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1385


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.710932  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.312245 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5336: real time    0.6916
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.81 KBytes
  max/ min on nodes  :       4676.34       4565.11

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7134: real time   16.1078


--------------------------------------- Iteration   2576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0625
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7939: real time    3.7942
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9213: real time    3.9470

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2100874E+00  (-0.6473205E-02)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7156930 magnetization 

  free energy =  -0.143492097281E+04  energy without entropy=  -0.143483693544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0758
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6233: real time    3.6236
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7942

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8824696E-02  (-0.9548574E-02)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7158417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8252
  2.0592  2.0592  2.0521  1.9047  1.8421  1.4815  1.4815  1.2527  1.2527  1.0362
  1.0362  0.7990  0.7990  0.8048  0.8048  0.6909  0.6909  0.7219  0.7219  0.4210
  0.4210  0.5039  0.5039  0.5267  0.5267  0.2563  0.4178  0.4178  0.3611  0.3611
  0.3165  0.3165  0.4932  0.4425  0.4425  0.3475  0.3946  0.3946

  free energy =  -0.143492979751E+04  energy without entropy=  -0.143484602441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5025: real time    3.5028
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6329: real time    3.6678

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4357859E-03  (-0.5999442E-03)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7154619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  2.0674  2.0674  2.0574  2.0574  1.8186  1.4896  1.4896  1.2652  1.2652  1.0288
  1.0288  0.7916  0.7916  0.8805  0.8805  0.7018  0.7018  0.6788  0.6788  0.4437
  0.4437  0.5286  0.5286  0.2525  0.4967  0.4967  0.4184  0.4184  0.3527  0.3527
  0.3309  0.3309  0.3858  0.3858  0.3605  0.4504  0.4504  0.4250  0.3945

  free energy =  -0.143493023329E+04  energy without entropy=  -0.143484657250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2576(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0946
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2069: real time    2.2072
       DOS:  cpu time    0.0021: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.2815: real time    2.3315

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2891143E-04  (-0.7120359E-04)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7154619 magnetization 

  free energy =  -0.143493026220E+04  energy without entropy=  -0.143484657587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16998.96111-17162.30824-17088.16265     9.97940  -506.29553   -41.22038
  Hartree  2716.50242  2615.19675  2632.64349   -20.60607  -458.36394   -63.87599
  E(xc)   -3993.28976 -3993.52287 -3991.42791     0.68762     1.67289     0.92345
  Local    1989.12261  2250.72193  2160.27227     9.86180   977.58018   103.58675
  n-local -2674.45572 -2674.45572 -2674.45572     0.00000     0.00000     0.00000
  augment  1410.06042  1410.06042  1410.06042     0.00000     0.00000     0.00000
  Kinetic 10512.01025 10502.38731 10505.83657     6.61300   -16.30253     1.73891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.64238   -27.55189   -20.86501     6.53574    -1.70893     1.15274
  in kB     -10.40133   -19.57171   -14.82163     4.64272    -1.21395     0.81886
  external pressure =      -14.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.79 kB
  Total+kin.     7.450       2.743       1.192       3.678      -2.019       0.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.93026220 eV

  energy  without entropy=    -1434.84657587  energy(sigma->0) =    -1434.90236676
 
 d Force = 0.2195567E+00[ 0.790E-01, 0.360E+00]  d Energy = 0.2193303E+00 0.226E-03
 d Force =-0.2800273E+00[-0.234E+01, 0.178E+01]  d Ewald  =-0.2804343E+00 0.407E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1492


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.930262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.531575 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5364: real time    0.6112
    FEWALD:  cpu time    0.0086: real time    0.0096

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4674.38       4558.50

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5581: real time   15.9550


--------------------------------------- Iteration   2577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0740
    SETDIJ:  cpu time    0.0251: real time    0.0263
     EDDAV:  cpu time    3.7419: real time    3.7423
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9068

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2153715E+00  (-0.5727566E-02)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7158135 magnetization 

  free energy =  -0.143514560476E+04  energy without entropy=  -0.143505310807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6782: real time    3.6786
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8450

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8377733E-02  (-0.9009276E-02)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7140433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.0136  2.0136  1.9766  1.9766  1.5054  1.4488  1.4488  1.1830  1.1830  1.1152
  0.8967  0.8967  0.7742  0.7742  0.6695  0.6695  0.6594  0.5067  0.5067  0.4501
  0.4501  0.5325  0.5325  0.3855  0.3855  0.2865  0.2865  0.2889  0.4578  0.4578
  0.4402  0.4402  0.3573  0.3798  0.3798  0.4453

  free energy =  -0.143515398249E+04  energy without entropy=  -0.143506153057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0668
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3885: real time    3.3888
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5281: real time    3.5506

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4265109E-03  (-0.5570926E-03)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7144592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.0106  2.0106  1.9371  1.9371  1.5963  1.4262  1.4262  1.1766  1.1766  1.1239
  0.8929  0.8929  0.8803  0.8803  0.6999  0.6999  0.6350  0.4992  0.4992  0.5486
  0.5486  0.4434  0.4434  0.3761  0.3761  0.2940  0.2940  0.2843  0.4616  0.4616
  0.4544  0.4544  0.4097  0.4097  0.3536  0.3817  0.4081

  free energy =  -0.143515440901E+04  energy without entropy=  -0.143506201749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2577(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0593
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2251: real time    2.2253
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2962: real time    2.3127

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4117274E-04  (-0.6947916E-04)
 number of electron     895.9999728 magnetization 
 augmentation part      199.7144592 magnetization 

  free energy =  -0.143515445018E+04  energy without entropy=  -0.143506206171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5617: real time    0.5622
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17002.31975-17153.20793-17094.91141     8.51353  -512.00649   -54.72171
  Hartree  2712.77598  2625.30239  2625.79979   -19.04814  -462.89051   -73.24475
  E(xc)   -3993.19060 -3993.27906 -3991.23274     0.69734     1.35994     0.89338
  Local    1996.04513  2230.92229  2173.90009     9.00758   988.46752   126.12786
  n-local -2674.47503 -2674.47503 -2674.47503     0.00000     0.00000     0.00000
  augment  1410.06756  1410.06756  1410.06756     0.00000     0.00000     0.00000
  Kinetic 10511.45335 10501.89477 10504.91699     6.76820   -16.58921     1.38048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.27484   -28.40649   -21.56623     5.93851    -1.65876     0.43527
  in kB     -10.85061   -20.17878   -15.31975     4.21847    -1.17831     0.30920
  external pressure =      -15.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.28 kB
  Total+kin.     6.875       2.172       0.787       3.344      -2.158       0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.15445018 eV

  energy  without entropy=    -1435.06206171  energy(sigma->0) =    -1435.12365402
 
 d Force = 0.2244176E+00[ 0.833E-01, 0.366E+00]  d Energy = 0.2241880E+00 0.230E-03
 d Force = 0.1007332E+01[-0.105E+01, 0.306E+01]  d Ewald  = 0.1007093E+01 0.239E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.154450  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.755763 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5373: real time    0.5969
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4671.42       4561.31

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4573: real time   15.7095


--------------------------------------- Iteration   2578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0606
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7620: real time    3.7623
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9123

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2203269E+00  (-0.5979249E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7126758 magnetization 

  free energy =  -0.143537473590E+04  energy without entropy=  -0.143527433528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0631
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6690: real time    3.6694
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8045: real time    3.8279

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7979351E-02  (-0.8578897E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7105677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.0140  2.0140  2.0427  1.9897  1.4828  1.4534  1.4534  1.2139  1.2139  1.1393
  0.9916  0.9916  0.9262  0.9262  0.7522  0.7522  0.6231  0.6231  0.5783  0.5783
  0.5009  0.5009  0.4247  0.4247  0.4989  0.4989  0.3895  0.3895  0.2974  0.2974
  0.2878  0.4529  0.4529  0.4342  0.4088  0.4088  0.3823  0.3648  0.3648

  free energy =  -0.143538271525E+04  energy without entropy=  -0.143528241255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0640
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3459: real time    3.3462
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4861: real time    3.5090

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3907422E-03  (-0.5009578E-03)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7112494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2443  1.9584  1.9584  1.7139  1.3381  1.3381  1.0232  1.0232  1.1463  1.1463
  1.0269  0.8849  0.8849  0.7152  0.7152  0.5910  0.5910  0.7022  0.4238  0.4238
  0.5317  0.5187  0.3958  0.3958  0.4523  0.4523  0.3203  0.3203  0.3165  0.3553
  0.3553  0.3413  0.4234  0.4234  0.3772

  free energy =  -0.143538310599E+04  energy without entropy=  -0.143528261282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2578(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0718
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2465: real time    2.2467
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3149: real time    2.3431

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4806687E-04  (-0.6408603E-04)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7112494 magnetization 

  free energy =  -0.143538315406E+04  energy without entropy=  -0.143528277409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5636: real time    0.5639
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17005.15108-17144.70894-17102.87740     6.10991  -517.82523   -68.51753
  Hartree  2709.36744  2635.03725  2617.80131   -18.13403  -467.23787   -82.89536
  E(xc)   -3993.05705 -3993.01018 -3991.01385     0.70650     1.04799     0.85363
  Local    2002.11646  2212.00526  2189.87981     9.80532   999.09242   149.24733
  n-local -2674.45029 -2674.45029 -2674.45029     0.00000     0.00000     0.00000
  augment  1410.07829  1410.07829  1410.07829     0.00000     0.00000     0.00000
  Kinetic 10510.73422 10501.40830 10503.87504     6.83651   -16.72514     1.02754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.99349   -29.27179   -22.33857     5.32422    -1.64783    -0.28440
  in kB     -11.36111   -20.79346   -15.86839     3.78210    -1.17055    -0.20203
  external pressure =      -16.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.72 kB
  Total+kin.     6.252       1.563       0.348       2.989      -2.308      -0.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.38315406 eV

  energy  without entropy=    -1435.28277409  energy(sigma->0) =    -1435.34969407
 
 d Force = 0.2287656E+00[ 0.877E-01, 0.370E+00]  d Energy = 0.2287039E+00 0.617E-04
 d Force = 0.2298915E+01[ 0.251E+00, 0.435E+01]  d Ewald  = 0.2298849E+01 0.667E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.383154  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.984467 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5339: real time    0.6144
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4672.27       4558.50

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4568: real time   15.7057


--------------------------------------- Iteration   2579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0634
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7449: real time    3.7453
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8728: real time    3.8990

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2255798E+00  (-0.5720028E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.7085594 magnetization 

  free energy =  -0.143560868576E+04  energy without entropy=  -0.143550079470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0683
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6333: real time    3.6336
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.7967

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7870128E-02  (-0.8534041E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.7061365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.2364  1.9558  1.9558  1.7474  1.6511  1.2847  1.2847  1.2521  1.0782  1.0782
  0.9937  0.9937  0.9554  0.7847  0.7847  0.6389  0.6389  0.5960  0.5960  0.4192
  0.4192  0.4558  0.4558  0.3141  0.3141  0.5097  0.5097  0.4609  0.4609  0.3011
  0.3894  0.3894  0.4170  0.3474  0.3474  0.3594  0.3594

  free energy =  -0.143561655589E+04  energy without entropy=  -0.143550880170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0604
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4091: real time    3.4094
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5371: real time    3.5634

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3307001E-03  (-0.5055018E-03)
 number of electron     895.9999762 magnetization 
 augmentation part      199.7066800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2523  1.9455  1.9455  1.7469  1.6447  1.3334  1.3334  1.2828  1.0685  1.0685
  0.9459  0.9459  0.9550  0.8011  0.8011  0.6545  0.6545  0.6328  0.6328  0.4100
  0.4100  0.4734  0.4734  0.2994  0.2994  0.4626  0.4626  0.4866  0.4866  0.4498
  0.3003  0.3336  0.3336  0.3997  0.3997  0.3537  0.3537  0.3758

  free energy =  -0.143561688659E+04  energy without entropy=  -0.143550912431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2579(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0595
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1742: real time    2.1744
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2363: real time    2.2613

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3328449E-04  (-0.5341853E-04)
 number of electron     895.9999762 magnetization 
 augmentation part      199.7066800 magnetization 

  free energy =  -0.143561691987E+04  energy without entropy=  -0.143550917770E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17007.41430-17136.80097-17112.10241     2.74816  -523.69707   -82.59918
  Hartree  2705.95656  2644.31313  2609.25454   -17.94184  -471.18915   -92.66447
  E(xc)   -3992.89332 -3992.71795 -3990.77965     0.71950     0.74128     0.80441
  Local    2007.61551  2194.03405  2207.55234    12.37902  1009.16589   172.79807
  n-local -2674.36656 -2674.36656 -2674.36656     0.00000     0.00000     0.00000
  augment  1410.06494  1410.06494  1410.06494     0.00000     0.00000     0.00000
  Kinetic 10509.78255 10500.86753 10502.68091     6.79694   -16.68252     0.68601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.88610   -30.23731   -23.32737     4.70178    -1.66157    -0.97516
  in kB     -11.99518   -21.47932   -16.57079     3.33995    -1.18031    -0.69271
  external pressure =      -16.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.05 kB
  Total+kin.     5.520       0.853      -0.229       2.615      -2.451      -0.976


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61691987 eV

  energy  without entropy=    -1435.50917770  energy(sigma->0) =    -1435.58100581
 
 d Force = 0.2339466E+00[ 0.934E-01, 0.375E+00]  d Energy = 0.2337658E+00 0.181E-03
 d Force = 0.3579754E+01[ 0.153E+01, 0.563E+01]  d Ewald  = 0.3579916E+01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.616920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.218232 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5306: real time    0.5915
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4668.19       4560.19

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3562: real time   15.5879


--------------------------------------- Iteration   2580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0623
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7893: real time    3.7896
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9175: real time    3.9433

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2318012E+00  (-0.5700945E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7016215 magnetization 

  free energy =  -0.143584868778E+04  energy without entropy=  -0.143573440587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0684
    SETDIJ:  cpu time    0.0242: real time    0.0260
     EDDAV:  cpu time    3.6351: real time    3.6354
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7745: real time    3.7987

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7991340E-02  (-0.8633816E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7001959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.1073  1.9804  1.9804  1.8801  1.5038  1.5038  1.1419  1.0440  1.0440  0.9174
  0.9174  0.9435  0.7372  0.7372  0.5834  0.5834  0.7209  0.5117  0.5117  0.5863
  0.5522  0.5522  0.3154  0.3154  0.4378  0.4378  0.3906  0.3906  0.2822  0.4064
  0.4064  0.3269  0.3508  0.3508  0.3584

  free energy =  -0.143585667912E+04  energy without entropy=  -0.143574261939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3485: real time    3.3489
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4843: real time    3.5043

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3589986E-03  (-0.4586527E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7001492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1043  1.9767  1.9767  1.8847  1.5172  1.5172  1.1578  1.0900  1.0900  0.8348
  0.8348  0.9424  0.9424  0.8690  0.6191  0.6191  0.7712  0.5132  0.5132  0.5894
  0.5894  0.5488  0.3683  0.3683  0.4479  0.4479  0.2857  0.2857  0.3295  0.3295
  0.3774  0.3774  0.4095  0.4095  0.3624  0.3624

  free energy =  -0.143585703812E+04  energy without entropy=  -0.143574294340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2580(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0654
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    2.1990: real time    2.1993
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2728: real time    2.2930

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2669563E-04  (-0.4921125E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7001492 magnetization 

  free energy =  -0.143585706482E+04  energy without entropy=  -0.143574299225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5643: real time    0.5646
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.09739-17129.46253-17122.59037    -1.58217  -529.55302   -96.94583
  Hartree  2702.56492  2653.30438  2599.73776   -18.63427  -474.60284  -102.56879
  E(xc)   -3992.69067 -3992.39038 -3990.52430     0.73452     0.44284     0.74412
  Local    2012.50902  2176.84560  2227.32355    16.93406  1018.43133   196.76061
  n-local -2674.21218 -2674.21218 -2674.21218     0.00000     0.00000     0.00000
  augment  1410.05426  1410.05426  1410.05426     0.00000     0.00000     0.00000
  Kinetic 10508.66152 10500.27304 10501.44292     6.64625   -16.43806     0.35321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.84201   -31.21929   -24.39984     4.09839    -1.71974    -1.65667
  in kB     -12.67422   -22.17688   -17.33262     2.91132    -1.22163    -1.17683
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.34 kB
  Total+kin.     4.758       0.102      -0.849       2.238      -2.598      -1.523


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85706482 eV

  energy  without entropy=    -1435.74299225  energy(sigma->0) =    -1435.81904063
 
 d Force = 0.2406832E+00[ 0.101E+00, 0.381E+00]  d Energy = 0.2401449E+00 0.538E-03
 d Force = 0.4832282E+01[ 0.279E+01, 0.688E+01]  d Ewald  = 0.4832641E+01-0.358E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.857065  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.458377 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5173: real time    0.5972
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4665.66       4564.69

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3849: real time   15.6200


--------------------------------------- Iteration   2581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0567
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8167: real time    3.8170
       DOS:  cpu time    0.0018: real time    0.0270
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9414: real time    3.9878

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2394001E+00  (-0.7239791E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6952453 magnetization 

  free energy =  -0.143609643820E+04  energy without entropy=  -0.143597741367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0812
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5967: real time    3.5972
       DOS:  cpu time    0.0020: real time    0.0185
    CHARGE:  cpu time    0.0585: real time    0.0648
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7230: real time    3.7946

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9011778E-02  (-0.9647265E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6926201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.1677  2.0112  2.0112  1.8631  1.5907  1.3204  1.3204  1.1627  1.1627  1.0557
  1.0557  0.9516  0.9516  0.8945  0.7817  0.6267  0.6267  0.5141  0.5141  0.3192
  0.3192  0.5794  0.5794  0.2492  0.4734  0.4734  0.5152  0.4314  0.4314  0.3747
  0.3747  0.3441  0.3441  0.3576  0.3576  0.4274  0.4274  0.4329

  free energy =  -0.143610544998E+04  energy without entropy=  -0.143598644527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4284: real time    3.4287
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5600: real time    3.5954

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4172495E-03  (-0.5074943E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6935867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.1690  1.9762  1.9762  1.9217  1.6270  1.3429  1.3429  1.2025  1.2025  1.0375
  1.0375  0.9856  0.9856  0.9009  0.7432  0.7432  0.7815  0.5707  0.5707  0.2987
  0.2987  0.4990  0.4990  0.5834  0.5834  0.5525  0.2459  0.4400  0.4400  0.4114
  0.4114  0.3643  0.3643  0.4361  0.3573  0.3573  0.3439  0.3439  0.3855

  free energy =  -0.143610586723E+04  energy without entropy=  -0.143598673852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2581(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0621
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2213: real time    2.2218
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2838: real time    2.3114

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2327600E-04  (-0.5679216E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.6935867 magnetization 

  free energy =  -0.143610589050E+04  energy without entropy=  -0.143598677124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.21840-17122.66348-17134.30873    -6.88023  -535.30948  -111.52286
  Hartree  2699.42651  2661.80987  2589.31468   -20.18173  -477.62603  -112.52052
  E(xc)   -3992.44615 -3992.01876 -3990.24047     0.74770     0.15698     0.67237
  Local    2016.57223  2160.66648  2249.14231    23.42942  1026.97275   220.97285
  n-local -2673.96883 -2673.96883 -2673.96883     0.00000     0.00000     0.00000
  augment  1410.06321  1410.06321  1410.06321     0.00000     0.00000     0.00000
  Kinetic 10507.36234 10499.58340 10500.13761     6.37948   -15.98635     0.04809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.84058   -32.15959   -25.49169     3.49463    -1.79213    -2.35008
  in kB     -13.38356   -22.84483   -18.10823     2.48244    -1.27305    -1.66940
  external pressure =      -18.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.62 kB
  Total+kin.     3.983      -0.651      -1.469       1.842      -2.723      -2.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.10589050 eV

  energy  without entropy=    -1435.98677124  energy(sigma->0) =    -1436.06618408
 
 d Force = 0.2493019E+00[ 0.110E+00, 0.389E+00]  d Energy = 0.2488257E+00 0.476E-03
 d Force = 0.6039960E+01[ 0.399E+01, 0.809E+01]  d Ewald  = 0.6040511E+01-0.552E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.105891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.707203 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5327: real time    0.6049
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4667.06       4560.89

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4515: real time   15.7792


--------------------------------------- Iteration   2582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0642
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7205: real time    3.7209
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.8775

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2509884E+00  (-0.6170506E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6873347 magnetization 

  free energy =  -0.143635685558E+04  energy without entropy=  -0.143623395291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0712
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5786: real time    3.5790
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7170: real time    3.7466

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8583989E-02  (-0.9199470E-02)
 number of electron     896.0000070 magnetization 
 augmentation part      199.6829621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1573  1.9802  1.8575  1.8575  1.5611  1.2713  1.2713  1.2414  1.2414  1.0820
  1.0820  0.9913  0.7712  0.7712  0.6165  0.6165  0.6816  0.3427  0.3427  0.2657
  0.2657  0.5070  0.5070  0.4058  0.4058  0.3816  0.3816  0.4635  0.4635  0.3638
  0.3638  0.4506  0.4506  0.4351  0.4351  0.4103

  free energy =  -0.143636543957E+04  energy without entropy=  -0.143624299505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0920
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.4257: real time    3.4263
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5606: real time    3.6120

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3640101E-03  (-0.4988168E-03)
 number of electron     896.0000070 magnetization 
 augmentation part      199.6849645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1626  1.9668  1.8183  1.8183  1.5600  1.3669  1.3669  1.2101  1.2101  1.0783
  1.0783  1.0694  0.8067  0.8067  0.6379  0.6379  0.6793  0.3304  0.3304  0.4724
  0.4724  0.2581  0.2581  0.5635  0.5004  0.5004  0.4029  0.4029  0.3776  0.3776
  0.3674  0.3674  0.4504  0.4504  0.4167  0.4167  0.4300

  free energy =  -0.143636580358E+04  energy without entropy=  -0.143624298927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2582(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0793
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2197: real time    2.2200
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2822: real time    2.3275

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3045910E-04  (-0.5567594E-04)
 number of electron     896.0000070 magnetization 
 augmentation part      199.6849645 magnetization 

  free energy =  -0.143636583404E+04  energy without entropy=  -0.143624320676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5702: real time    0.5705
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.82500-17116.36619-17147.18748   -13.13333  -540.86811  -126.28254
  Hartree  2696.08210  2669.72378  2578.48297   -22.61948  -479.75404  -122.69172
  E(xc)   -3992.16081 -3991.60272 -3989.92842     0.76471    -0.11298     0.58786
  Local    2020.34165  2145.55715  2272.41295    31.92319  1034.16829   245.59584
  n-local -2673.68929 -2673.68929 -2673.68929     0.00000     0.00000     0.00000
  augment  1410.08631  1410.08631  1410.08631     0.00000     0.00000     0.00000
  Kinetic 10505.90185 10498.81368 10498.76110     5.96468   -15.33510    -0.22108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.89467   -33.10875   -26.69334     2.89978    -1.90194    -3.01164
  in kB     -14.13234   -23.51907   -18.96183     2.05988    -1.35106    -2.13934
  external pressure =      -18.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.14 kB
  Total+kin.     3.185      -1.441      -2.151       1.435      -2.838      -2.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.36583404 eV

  energy  without entropy=    -1436.24320676  energy(sigma->0) =    -1436.32495828
 
 d Force = 0.2599721E+00[ 0.121E+00, 0.399E+00]  d Energy = 0.2599435E+00 0.286E-04
 d Force = 0.7187173E+01[ 0.512E+01, 0.925E+01]  d Ewald  = 0.7187914E+01-0.740E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.365834  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.967147 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5333: real time    0.6013
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4669.73       4564.69

    ORTHCH:  cpu time    0.2633: real time    0.2633
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3771: real time   15.6918


--------------------------------------- Iteration   2583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0602
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7068: real time    3.7072
       DOS:  cpu time    0.0022: real time    0.5684
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8334: real time    4.4236

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2665256E+00  (-0.4831066E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6762857 magnetization 

  free energy =  -0.143663232917E+04  energy without entropy=  -0.143650755274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0951
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6329: real time    3.6332
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7594: real time    3.8230

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7177222E-02  (-0.7905992E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6767676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.1584  1.9323  1.9323  2.0167  1.4974  1.3771  1.3771  1.1765  1.1765  1.2079
  1.2079  0.9693  0.9693  0.9405  0.6337  0.6337  0.7273  0.7273  0.6411  0.6411
  0.4797  0.4797  0.3299  0.3299  0.5675  0.2608  0.3616  0.3616  0.4138  0.4138
  0.3360  0.3360  0.4256  0.4256  0.3600  0.4021  0.4021  0.4517  0.4517

  free energy =  -0.143663950640E+04  energy without entropy=  -0.143651462098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0745
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4264: real time    3.4270
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5666: real time    3.5959

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2737596E-03  (-0.4539803E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6749224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1048  1.9082  1.9082  1.5081  1.5081  1.3437  1.3437  1.1464  1.1464  1.1262
  0.9921  0.9921  0.8995  0.8995  0.5462  0.5462  0.6319  0.6319  0.5851  0.5851
  0.3505  0.3505  0.4532  0.4532  0.3242  0.3242  0.2856  0.4945  0.3275  0.4148
  0.4148  0.4293  0.4099  0.3839  0.3839

  free energy =  -0.143663978016E+04  energy without entropy=  -0.143651488654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2583(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0637
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    2.5758: real time    2.5761
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.6389: real time    2.6686

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.2360015E-04  (-0.8875773E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.6749224 magnetization 

  free energy =  -0.143663980376E+04  energy without entropy=  -0.143651486774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.99108-17110.52683-17161.12072   -20.31575  -546.11654  -141.16167
  Hartree  2693.15942  2677.40204  2567.27848   -25.85625  -481.65010  -133.05904
  E(xc)   -3991.84989 -3991.15817 -3989.59798     0.78401    -0.35496     0.49446
  Local    2023.16922  2131.07467  2296.94422    42.29468  1040.63595   270.60967
  n-local -2673.23072 -2673.23072 -2673.23072     0.00000     0.00000     0.00000
  augment  1410.07135  1410.07135  1410.07135     0.00000     0.00000     0.00000
  Kinetic 10504.21329 10497.83221 10497.19225     5.40629   -14.54602    -0.46359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.08990   -34.16693   -28.09461     2.31298    -2.03167    -3.58017
  in kB     -14.98138   -24.27076   -19.95724     1.64304    -1.44321    -2.54320
  external pressure =      -19.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.00 kB
  Total+kin.     2.305      -2.339      -2.960       1.015      -2.929      -3.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.63980376 eV

  energy  without entropy=    -1436.51486774  energy(sigma->0) =    -1436.59815842
 
 d Force = 0.2735311E+00[ 0.136E+00, 0.411E+00]  d Energy = 0.2739697E+00-0.439E-03
 d Force = 0.8259221E+01[ 0.618E+01, 0.103E+02]  d Ewald  = 0.8260102E+01-0.881E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.639804  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.241116 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5232: real time    0.5901
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4668.05       4563.70

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7437: real time   16.5822


--------------------------------------- Iteration   2584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0632
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7606: real time    3.7610
       DOS:  cpu time    0.0018: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9159

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2836275E+00  (-0.4872817E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.6615973 magnetization 

  free energy =  -0.143692340761E+04  energy without entropy=  -0.143679758460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0749
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6499: real time    3.6504
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.8195

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6947922E-02  (-0.7680530E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.6627620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.1184  1.9005  1.9005  1.6302  1.6302  1.3992  1.3692  1.3692  1.0342  1.0342
  1.1466  0.9766  0.9766  0.8816  0.5773  0.5773  0.7445  0.6647  0.6647  0.4289
  0.4289  0.3053  0.3053  0.3672  0.3672  0.5504  0.5150  0.5150  0.2966  0.4000
  0.4000  0.4286  0.4151  0.4151  0.3600  0.3600  0.3907

  free energy =  -0.143693035553E+04  energy without entropy=  -0.143680449035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0620
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3528: real time    3.3532
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time    3.4893: real time    3.5129

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2882643E-03  (-0.4220359E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.6605581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.1067  1.9098  1.9098  1.5060  1.5060  1.5303  1.5303  1.3343  1.1833  1.0034
  1.0034  0.9464  0.9464  0.8649  0.7720  0.7720  0.7642  0.6068  0.6068  0.4261
  0.4261  0.5496  0.5496  0.3066  0.3066  0.3668  0.3668  0.2915  0.3858  0.3858
  0.4830  0.4262  0.4262  0.3593  0.3730  0.3927  0.4068  0.4068

  free energy =  -0.143693064379E+04  energy without entropy=  -0.143680510180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2584(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0717
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1495: real time    2.1498
       DOS:  cpu time    0.0017: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.2234: real time    2.2501

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2179736E-04  (-0.4515923E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.6605581 magnetization 

  free energy =  -0.143693066559E+04  energy without entropy=  -0.143680503364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5645: real time    0.5648
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0395: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.81353-17105.09391-17175.97128   -28.39051  -550.93474  -156.08088
  Hartree  2690.34226  2684.83207  2554.58436   -30.01290  -482.81833  -142.94278
  E(xc)   -3991.50420 -3990.67686 -3989.24514     0.81285    -0.57022     0.38583
  Local    2025.47150  2117.21312  2323.74883    54.67443  1045.77749   295.13259
  n-local -2672.76242 -2672.76242 -2672.76242     0.00000     0.00000     0.00000
  augment  1410.03334  1410.03334  1410.03334     0.00000     0.00000     0.00000
  Kinetic 10502.36071 10496.72085 10495.54417     4.67621   -13.62203    -0.62736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.50383   -35.36528   -29.69961     1.76008    -2.16785    -4.13258
  in kB     -15.98578   -25.12202   -21.09736     1.25029    -1.53995    -2.93561
  external pressure =      -20.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.99 kB
  Total+kin.     1.287      -3.365      -3.900       0.603      -2.985      -3.623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.93066559 eV

  energy  without entropy=    -1436.80503364  energy(sigma->0) =    -1436.88878827
 
 d Force = 0.2908398E+00[ 0.155E+00, 0.426E+00]  d Energy = 0.2908618E+00-0.220E-04
 d Force = 0.9238855E+01[ 0.714E+01, 0.113E+02]  d Ewald  = 0.9239855E+01-0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.930666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.531978 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5375: real time    0.6269
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4668.75       4568.34

    ORTHCH:  cpu time    0.2615: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3292: real time   15.6752


--------------------------------------- Iteration   2585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0599
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7748: real time    3.7752
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9000: real time    3.9243

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3036832E+00  (-0.4448981E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6484998 magnetization 

  free energy =  -0.143723432698E+04  energy without entropy=  -0.143710926176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0635
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6248: real time    3.6251
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7621: real time    3.7822

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6856428E-02  (-0.7587361E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6440237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  2.0685  2.0685  1.8354  1.8354  1.6159  1.6159  1.2577  1.0524  1.0524  0.9057
  0.9057  1.0009  1.0009  0.8977  0.8977  0.6598  0.6598  0.5001  0.5001  0.2971
  0.2971  0.3958  0.3958  0.3362  0.3362  0.3651  0.3651  0.3945  0.3945  0.5240
  0.5162  0.5009  0.3823  0.4373  0.4373

  free energy =  -0.143724118341E+04  energy without entropy=  -0.143711589289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0617
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4132: real time    3.4136
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5499: real time    3.5693

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2585657E-03  (-0.4284622E-03)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6458263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.0985  2.0985  1.8103  1.8103  1.6419  1.6419  1.2815  1.0968  1.0968  0.9056
  0.9056  0.9627  0.9627  0.9469  0.9469  0.6564  0.6564  0.5848  0.5848  0.4653
  0.4653  0.2803  0.2803  0.3788  0.3788  0.3339  0.3339  0.3858  0.3858  0.3566
  0.3566  0.3874  0.5124  0.4973  0.4362  0.4557

  free energy =  -0.143724144198E+04  energy without entropy=  -0.143711631138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2585(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1359: real time    2.1361
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2093: real time    2.2282

 eigenvalue-minimisations  :   864
 total energy-change (2. order) : 0.1049860E-04  (-0.4775052E-04)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6458263 magnetization 

  free energy =  -0.143724143148E+04  energy without entropy=  -0.143711636468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17010.40945-17100.00491-17191.57876   -37.30988  -555.19514  -170.94459
  Hartree  2687.15831  2691.53751  2541.79815   -35.16543  -483.16577  -152.81768
  E(xc)   -3991.12886 -3990.15205 -3988.85869     0.84717    -0.75468     0.26642
  Local    2027.74002  2104.29556  2351.16577    69.06577  1049.42717   319.62889
  n-local -2672.17694 -2672.17694 -2672.17694     0.00000     0.00000     0.00000
  augment  1410.00437  1410.00437  1410.00437     0.00000     0.00000     0.00000
  Kinetic 10500.46341 10495.49263 10493.80096     3.81693   -12.61599    -0.73862
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.98062   -36.63531   -31.47662     1.25456    -2.30440    -4.60559
  in kB     -17.03483   -26.02419   -22.35968     0.89119    -1.63695    -3.27162
  external pressure =      -21.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -3.06 kB
  Total+kin.     0.242      -4.471      -4.949       0.211      -3.002      -4.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.24143148 eV

  energy  without entropy=    -1437.11636468  energy(sigma->0) =    -1437.19974255
 
 d Force = 0.3111807E+00[ 0.177E+00, 0.446E+00]  d Energy = 0.3107659E+00 0.415E-03
 d Force = 0.1011336E+02[ 0.800E+01, 0.122E+02]  d Ewald  = 0.1011442E+02-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.241431  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.842744 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5307: real time    0.6183
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4663.83       4569.89

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3639: real time   15.6093


--------------------------------------- Iteration   2586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0589
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7182: real time    3.7185
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8431: real time    3.8666

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3244402E+00  (-0.4445062E-02)
 number of electron     896.0000105 magnetization 
 augmentation part      199.6305243 magnetization 

  free energy =  -0.143756588221E+04  energy without entropy=  -0.143744264412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0618
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6403: real time    3.6407
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7776: real time    3.7980

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7800460E-02  (-0.8461607E-02)
 number of electron     896.0000105 magnetization 
 augmentation part      199.6269333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  2.1294  2.1294  1.7194  1.7194  1.7803  1.7803  1.2795  0.9767  0.9767  1.1028
  1.1028  1.0102  1.0102  0.7977  0.7977  0.9186  0.9186  0.6560  0.6560  0.4829
  0.4829  0.4013  0.4013  0.2777  0.2777  0.3935  0.3935  0.5319  0.3745  0.3745
  0.3548  0.3627  0.3627  0.4915  0.4294  0.4294  0.4558  0.4114

  free energy =  -0.143757368267E+04  energy without entropy=  -0.143745040230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0786
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4816: real time    3.4819
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6122: real time    3.6567

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2783118E-03  (-0.4698726E-03)
 number of electron     896.0000105 magnetization 
 augmentation part      199.6280787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  2.1256  2.1256  1.7838  1.7838  1.7067  1.7067  1.2928  1.0025  1.0025  1.1030
  1.1030  1.0350  1.0350  0.8710  0.8710  0.9002  0.9002  0.6654  0.6654  0.4883
  0.4883  0.4974  0.4974  0.4055  0.4055  0.2810  0.2810  0.5194  0.5194  0.3788
  0.3788  0.3847  0.3847  0.3546  0.3546  0.4413  0.4413  0.3736  0.3845

  free energy =  -0.143757396098E+04  energy without entropy=  -0.143745090429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2586(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0735
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1042: real time    2.1045
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1821: real time    2.2052

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.8533774E-05  (-0.4557180E-04)
 number of electron     896.0000105 magnetization 
 augmentation part      199.6280787 magnetization 

  free energy =  -0.143757396951E+04  energy without entropy=  -0.143745073134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5554: real time    0.5556
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0742
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.91202-17095.18956-17207.76464   -47.01874  -558.76765  -185.64328
  Hartree  2684.20903  2697.85049  2528.84975   -40.96663  -482.84468  -162.62137
  E(xc)   -3990.72396 -3989.58554 -3988.44391     0.88446    -0.91115     0.13039
  Local    2029.67402  2092.10817  2379.27872    84.96739  1051.63114   343.86303
  n-local -2671.46234 -2671.46234 -2671.46234     0.00000     0.00000     0.00000
  augment  1410.00199  1410.00199  1410.00199     0.00000     0.00000     0.00000
  Kinetic 10498.43887 10494.07039 10491.91995     2.86675   -11.55618    -0.74478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.40590   -37.83788   -33.25194     0.73323    -2.44852    -5.01601
  in kB     -18.04729   -26.87845   -23.62079     0.52085    -1.73933    -3.56316
  external pressure =      -22.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -4.10 kB
  Total+kin.    -0.750      -5.554      -5.987      -0.203      -2.985      -4.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.57396951 eV

  energy  without entropy=    -1437.45073134  energy(sigma->0) =    -1437.53289012
 
 d Force = 0.3330772E+00[ 0.199E+00, 0.467E+00]  d Energy = 0.3325380E+00 0.539E-03
 d Force = 0.1087146E+02[ 0.873E+01, 0.130E+02]  d Ewald  = 0.1087254E+02-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1221


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.573970  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.175282 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5307: real time    0.6381
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4659.05       4569.89

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3515: real time   15.6630


--------------------------------------- Iteration   2587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8218: real time    3.8221
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9479: real time    3.9783

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3463644E+00  (-0.5281441E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6126865 magnetization 

  free energy =  -0.143792032539E+04  energy without entropy=  -0.143779955474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0614
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6257: real time    3.6260
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.7818

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9219127E-02  (-0.9846747E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6090196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1312  2.1312  1.8424  1.6698  1.6698  1.5221  1.2527  1.2527  1.1127  1.1127
  0.9352  0.9352  0.8251  0.8251  0.7351  0.7351  0.5553  0.5553  0.5766  0.4544
  0.4544  0.2664  0.2664  0.3259  0.3259  0.4293  0.4293  0.3271  0.3271  0.5362
  0.3928  0.3928  0.4852  0.4471  0.4471  0.3926

  free energy =  -0.143792954452E+04  energy without entropy=  -0.143780901922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0623
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3707: real time    3.3712
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4989: real time    3.5282

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3263401E-03  (-0.5259906E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6103154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.1424  2.1424  1.7473  1.7473  1.7558  1.5293  1.1612  1.1612  1.2295  1.2295
  0.9045  0.9045  0.9436  0.7727  0.7727  0.7884  0.5171  0.5171  0.5693  0.5693
  0.5777  0.2674  0.2674  0.3213  0.3213  0.4202  0.4202  0.3674  0.3674  0.3485
  0.3485  0.5096  0.4917  0.4581  0.4581  0.4093  0.4093

  free energy =  -0.143792987086E+04  energy without entropy=  -0.143780943459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2587(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0609
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2561: real time    2.2564
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3262: real time    2.3447

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3719470E-04  (-0.5767545E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6103154 magnetization 

  free energy =  -0.143792990805E+04  energy without entropy=  -0.143780951755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0032
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.46550-17090.56705-17224.34018   -57.45574  -561.52318  -200.05407
  Hartree  2681.27089  2703.88082  2515.61684   -47.69747  -481.71571  -172.08365
  E(xc)   -3990.28943 -3988.98511 -3987.99723     0.92724    -1.03752    -0.01836
  Local    2031.55241  2080.34472  2407.96987   102.63464  1052.16779   367.43789
  n-local -2670.67182 -2670.67182 -2670.67182     0.00000     0.00000     0.00000
  augment  1410.00683  1410.00683  1410.00683     0.00000     0.00000     0.00000
  Kinetic 10496.35218 10492.53995 10489.93406     1.85698   -10.48294    -0.65484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.87591   -39.08314   -35.11311     0.26564    -2.59155    -5.37304
  in kB     -19.09152   -27.76303   -24.94288     0.18870    -1.84093    -3.81678
  external pressure =      -23.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.18 kB
  Total+kin.    -1.758      -6.691      -7.077      -0.585      -2.931      -4.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92990805 eV

  energy  without entropy=    -1437.80951755  energy(sigma->0) =    -1437.88977788
 
 d Force = 0.3562955E+00[ 0.223E+00, 0.489E+00]  d Energy = 0.3559385E+00 0.357E-03
 d Force = 0.1150568E+02[ 0.934E+01, 0.137E+02]  d Ewald  = 0.1150671E+02-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1655


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.929908  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.531221 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5214: real time    0.5841
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4655.11       4572.70

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4616: real time   15.7680


--------------------------------------- Iteration   2588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1633
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7869: real time    3.7873
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9134: real time    4.0414

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3712597E+00  (-0.4355596E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5922573 magnetization 

  free energy =  -0.143830113051E+04  energy without entropy=  -0.143818455307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0744
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6388: real time    3.6397
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.8086

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8524284E-02  (-0.9153247E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5875397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.1491  2.1491  1.7676  1.7676  1.7018  1.3856  1.3383  1.3383  1.2020  1.0966
  1.0966  0.8456  0.8456  0.8557  0.8557  0.7079  0.7079  0.5919  0.5919  0.6896
  0.4477  0.4477  0.5691  0.2798  0.2798  0.3154  0.3154  0.2836  0.5241  0.5241
  0.3805  0.3805  0.4394  0.4394  0.4574  0.4574  0.3584  0.3820  0.3820

  free energy =  -0.143830965480E+04  energy without entropy=  -0.143819295385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0596
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4571: real time    3.4575
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5866: real time    3.6130

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3262158E-03  (-0.4648762E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5892434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.1977  2.0453  1.6461  1.6461  1.5251  1.3020  1.2297  1.2297  1.0636  1.0636
  0.7799  0.7799  0.8625  0.8625  0.7298  0.7298  0.5919  0.5919  0.5131  0.5131
  0.4194  0.4194  0.5177  0.5177  0.2994  0.2994  0.2837  0.3062  0.3062  0.4303
  0.4303  0.4452  0.4016  0.4016  0.3597

  free energy =  -0.143830998101E+04  energy without entropy=  -0.143819316124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2588(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0614
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2069: real time    2.2071
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2698: real time    2.2965

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3886539E-04  (-0.4770138E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5892434 magnetization 

  free energy =  -0.143831001988E+04  energy without entropy=  -0.143819319364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.22095-17086.04805-17241.11624   -68.55279  -563.33909  -214.04563
  Hartree  2678.10116  2709.42547  2502.33364   -55.06386  -479.91249  -180.89591
  E(xc)   -3989.84112 -3988.36833 -3987.52891     0.97072    -1.12908    -0.17819
  Local    2033.68512  2069.03482  2436.71908   121.61712  1051.13102   389.92720
  n-local -2669.74127 -2669.74127 -2669.74127     0.00000     0.00000     0.00000
  augment  1409.98568  1409.98568  1409.98568     0.00000     0.00000     0.00000
  Kinetic 10494.16507 10490.85469 10487.78838     0.85263    -9.43244    -0.46585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.49779   -40.48847   -37.19112    -0.17618    -2.68208    -5.65839
  in kB     -20.24364   -28.76132   -26.41901    -0.12515    -1.90524    -4.01948
  external pressure =      -25.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -6.38 kB
  Total+kin.    -2.858      -7.960      -8.318      -0.954      -2.806      -5.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.31001988 eV

  energy  without entropy=    -1438.19319364  energy(sigma->0) =    -1438.27107780
 
 d Force = 0.3803975E+00[ 0.248E+00, 0.512E+00]  d Energy = 0.3801118E+00 0.286E-03
 d Force = 0.1201148E+02[ 0.982E+01, 0.142E+02]  d Ewald  = 0.1201244E+02-0.957E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.310020  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.911332 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5182: real time    0.5759
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4651.03       4573.41

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4797: real time   15.8327


--------------------------------------- Iteration   2589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6384: real time    3.6388
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.7942

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3952206E+00  (-0.4085952E-02)
 number of electron     895.9999719 magnetization 
 augmentation part      199.5698518 magnetization 

  free energy =  -0.143870520157E+04  energy without entropy=  -0.143859286951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6308: real time    3.6312
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0071: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7649: real time    3.7903

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8491156E-02  (-0.9073329E-02)
 number of electron     895.9999719 magnetization 
 augmentation part      199.5647401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.2232  2.0190  1.6728  1.6728  1.4751  1.3602  1.3602  1.3346  1.0554  1.0554
  0.8396  0.8396  0.8864  0.8864  0.6463  0.6463  0.7718  0.7718  0.5652  0.5652
  0.4456  0.4456  0.2969  0.2969  0.5123  0.5123  0.4414  0.4414  0.2773  0.3102
  0.3102  0.4405  0.4405  0.4106  0.4106  0.3554  0.3986

  free energy =  -0.143871369272E+04  energy without entropy=  -0.143860152519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.3366: real time    3.3371
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0622
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4753: real time    3.4982

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3363441E-03  (-0.4344619E-03)
 number of electron     895.9999719 magnetization 
 augmentation part      199.5660981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.2176  2.0620  1.6596  1.6596  1.4177  1.4177  1.3821  1.3821  1.0691  1.0691
  0.7039  0.7039  0.8392  0.8392  0.8830  0.8830  0.7729  0.7729  0.6181  0.6181
  0.4786  0.4786  0.2878  0.2878  0.4361  0.4361  0.2938  0.2938  0.5261  0.3363
  0.3363  0.4395  0.4395  0.4150  0.4150  0.3900  0.3900  0.4335

  free energy =  -0.143871402907E+04  energy without entropy=  -0.143860191369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2589(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0751
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1446: real time    2.1449
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2232: real time    2.2478

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2651316E-04  (-0.4628884E-04)
 number of electron     895.9999719 magnetization 
 augmentation part      199.5660981 magnetization 

  free energy =  -0.143871405558E+04  energy without entropy=  -0.143860190606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5678: real time    0.5681
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0627: real time    0.0630
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.33164-17081.53370-17257.90802   -80.23801  -564.10392  -227.48028
  Hartree  2674.87486  2714.91801  2489.09393   -63.11567  -477.32040  -189.55328
  E(xc)   -3989.37287 -3987.72813 -3987.04072     1.00981    -1.18883    -0.34659
  Local    2036.19569  2057.83799  2465.41083   141.87435  1048.30268   411.71557
  n-local -2668.76061 -2668.76061 -2668.76061     0.00000     0.00000     0.00000
  augment  1409.96324  1409.96324  1409.96324     0.00000     0.00000     0.00000
  Kinetic 10491.89960 10489.02276 10485.58355    -0.11496    -8.43518    -0.17973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.16321   -41.91192   -39.28927    -0.58449    -2.74565    -5.84431
  in kB     -21.42669   -29.77248   -27.90946    -0.41520    -1.95039    -4.15156
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -7.60 kB
  Total+kin.    -3.975      -9.257      -9.572      -1.298      -2.631      -5.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.71405558 eV

  energy  without entropy=    -1438.60190606  energy(sigma->0) =    -1438.67667240
 
 d Force = 0.4045051E+00[ 0.273E+00, 0.536E+00]  d Energy = 0.4040357E+00 0.469E-03
 d Force = 0.1238776E+02[ 0.102E+02, 0.146E+02]  d Ewald  = 0.1238859E+02-0.828E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.714056  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.315368 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5196: real time    0.6152
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4646.95       4572.56

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.1759: real time   15.4477


--------------------------------------- Iteration   2590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6800: real time    3.6805
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8094: real time    3.8328

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4182628E+00  (-0.4477792E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.5472221 magnetization 

  free energy =  -0.143913229182E+04  energy without entropy=  -0.143902631587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0619
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6313: real time    3.6317
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7704: real time    3.7900

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8656471E-02  (-0.9213970E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.5398467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2383  2.1770  1.6717  1.6717  1.3969  1.3969  1.3380  1.3380  0.9927  0.9927
  0.7990  0.7990  0.7762  0.7762  0.7670  0.7670  0.7049  0.5305  0.5305  0.4280
  0.4280  0.5356  0.5356  0.2829  0.2829  0.2959  0.2959  0.4052  0.4052  0.4965
  0.4570  0.4288  0.4288  0.3826  0.3826

  free energy =  -0.143914094829E+04  energy without entropy=  -0.143903498545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0588
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3791: real time    3.3795
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5187: real time    3.5354

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3364953E-03  (-0.4557767E-03)
 number of electron     895.9999607 magnetization 
 augmentation part      199.5418878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2730  2.1586  1.6800  1.6800  1.4000  1.4000  1.3098  1.3098  1.0192  1.0192
  0.8081  0.8081  0.7988  0.7988  0.8190  0.7488  0.5151  0.5151  0.6282  0.5014
  0.5014  0.5541  0.5541  0.2799  0.2799  0.2936  0.2936  0.4027  0.4027  0.3794
  0.3794  0.4636  0.4636  0.4584  0.3848  0.3848

  free energy =  -0.143914128479E+04  energy without entropy=  -0.143903537432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2590(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1644: real time    2.1647
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2379: real time    2.2553

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2172117E-04  (-0.4545716E-04)
 number of electron     895.9999607 magnetization 
 augmentation part      199.5418878 magnetization 

  free energy =  -0.143914130651E+04  energy without entropy=  -0.143903540249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.94826-17076.92012-17274.54246   -92.43500  -563.72051  -240.22012
  Hartree  2671.47713  2720.05040  2476.12779   -71.61274  -473.80175  -197.54420
  E(xc)   -3988.88681 -3987.07105 -3986.53158     1.04213    -1.21959    -0.51770
  Local    2039.32175  2046.88728  2493.59085   163.02599  1043.48625   432.14828
  n-local -2667.63874 -2667.63874 -2667.63874     0.00000     0.00000     0.00000
  augment  1409.96061  1409.96061  1409.96061     0.00000     0.00000     0.00000
  Kinetic 10489.58174 10487.10282 10483.32275    -0.99026    -7.49807     0.16136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.76405   -43.26027   -41.34225    -0.96986    -2.75366    -5.97238
  in kB     -22.56385   -30.73029   -29.36781    -0.68895    -1.95609    -4.24253
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -8.78 kB
  Total+kin.    -5.033     -10.508     -10.799      -1.625      -2.389      -5.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.14130651 eV

  energy  without entropy=    -1439.03540249  energy(sigma->0) =    -1439.10600517
 
 d Force = 0.4275514E+00[ 0.297E+00, 0.559E+00]  d Energy = 0.4272509E+00 0.301E-03
 d Force = 0.1263702E+02[ 0.104E+02, 0.149E+02]  d Ewald  = 0.1263771E+02-0.691E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.141307  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.742619 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5216: real time    0.5784
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4645.41       4572.56

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2832: real time   15.4757


--------------------------------------- Iteration   2591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0591
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6839: real time    3.6844
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8141: real time    3.8359

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4372176E+00  (-0.5538835E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5209043 magnetization 

  free energy =  -0.143957850243E+04  energy without entropy=  -0.143948080877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0608
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6163: real time    3.6168
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7469: real time    3.7734

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1043492E-01  (-0.1104628E-01)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5159338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.2415  2.1907  1.7090  1.7090  1.4480  1.4480  1.2954  1.2954  0.9237  0.9237
  1.0428  1.0428  0.8814  0.8814  0.7296  0.7296  0.7610  0.7610  0.5748  0.5748
  0.5135  0.5135  0.5668  0.4325  0.4325  0.2707  0.2841  0.2841  0.3646  0.3646
  0.4723  0.4723  0.4868  0.3530  0.3530  0.3370  0.4387  0.3907

  free energy =  -0.143958893736E+04  energy without entropy=  -0.143949145657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0605
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4686: real time    3.4690
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6067: real time    3.6260

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4207470E-03  (-0.5745595E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5171352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2139  2.2139  1.6505  1.6505  1.5262  1.5262  1.3195  1.3195  0.9293  0.9293
  1.0413  1.0413  1.0030  0.8361  0.8361  0.7098  0.7098  0.7307  0.7307  0.5451
  0.5451  0.5312  0.5312  0.4073  0.4073  0.2692  0.2692  0.2614  0.5145  0.3665
  0.3665  0.4571  0.4571  0.3533  0.3533  0.4133  0.4133  0.3645  0.4091

  free energy =  -0.143958935810E+04  energy without entropy=  -0.143949174363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2591(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0604
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2799: real time    2.2802
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3506: real time    2.3681

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1920095E-04  (-0.6219113E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5171352 magnetization 

  free energy =  -0.143958937730E+04  energy without entropy=  -0.143949188203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17011.21768-17072.10076-17290.86104  -105.06139  -562.10685  -252.12999
  Hartree  2667.79693  2724.90985  2463.91894   -80.60608  -469.62295  -204.85706
  E(xc)   -3988.39365 -3986.41461 -3986.01565     1.06663    -1.22221    -0.68752
  Local    2043.34310  2036.02954  2520.63170   185.03148  1036.89145   451.09022
  n-local -2666.41768 -2666.41768 -2666.41768     0.00000     0.00000     0.00000
  augment  1409.95314  1409.95314  1409.95314     0.00000     0.00000     0.00000
  Kinetic 10487.16606 10485.06110 10480.99827    -1.74515    -6.66503     0.55314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.40126   -44.61090   -43.42380    -1.31451    -2.72560    -6.03120
  in kB     -23.72686   -31.68972   -30.84645    -0.93377    -1.93615    -4.28431
  external pressure =      -28.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -9.98 kB
  Total+kin.    -6.108     -11.764     -12.054      -1.917      -2.100      -5.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.58937730 eV

  energy  without entropy=    -1439.49188203  energy(sigma->0) =    -1439.55687888
 
 d Force = 0.4480977E+00[ 0.317E+00, 0.579E+00]  d Energy = 0.4480708E+00 0.269E-04
 d Force = 0.1276744E+02[ 0.105E+02, 0.150E+02]  d Ewald  = 0.1276800E+02-0.560E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.589377  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.190690 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5205: real time    0.5778
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36840.52 KBytes
  max/ min on nodes  :       4643.30       4569.61

    ORTHCH:  cpu time    0.2507: real time    0.2507
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4413: real time   15.6424


--------------------------------------- Iteration   2592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0587
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7091: real time    3.7096
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8379: real time    3.8606

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4552004E+00  (-0.4832598E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.4954184 magnetization 

  free energy =  -0.144004455854E+04  energy without entropy=  -0.143995802306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0585
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6609: real time    3.6614
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8149

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9386564E-02  (-0.9964696E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.4902576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.1643  2.1643  1.8704  1.8704  1.4028  1.4028  1.2600  1.0902  1.0902  0.8770
  0.8770  0.9370  0.9022  0.6886  0.6886  0.7309  0.7309  0.6271  0.6271  0.4739
  0.4739  0.5404  0.2771  0.2771  0.4503  0.4503  0.3987  0.3987  0.3021  0.3127
  0.3127  0.3605  0.3605  0.3834  0.3965  0.4278

  free energy =  -0.144005394510E+04  energy without entropy=  -0.143996738517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0603
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.3682: real time    3.3686
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5019: real time    3.5222

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3388582E-03  (-0.4686430E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.4909031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.1772  2.1772  1.8898  1.8898  1.4767  1.4767  1.1706  1.1706  1.0863  1.0863
  0.8777  0.8777  0.8773  0.6899  0.6899  0.7804  0.7804  0.5799  0.5799  0.6018
  0.6018  0.4323  0.4323  0.2992  0.2992  0.4547  0.4547  0.4809  0.2842  0.2842
  0.3759  0.3759  0.3530  0.3530  0.3977  0.3878  0.3449

  free energy =  -0.144005428396E+04  energy without entropy=  -0.143996788812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2592(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0758
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2051: real time    2.2055
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2770: real time    2.3080

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3115304E-04  (-0.5056855E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.4909031 magnetization 

  free energy =  -0.144005431511E+04  energy without entropy=  -0.143996786121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17013.27355-17066.96814-17306.72450  -118.02751  -559.20091  -263.08305
  Hartree  2663.62917  2729.16809  2451.55061   -90.05433  -464.57823  -211.42176
  E(xc)   -3987.89683 -3985.76263 -3985.49576     1.08347    -1.20193    -0.84706
  Local    2048.39163  2025.31593  2547.17567   207.75789  1028.25576   468.38476
  n-local -2665.11249 -2665.11249 -2665.11249     0.00000     0.00000     0.00000
  augment  1409.91538  1409.91538  1409.91538     0.00000     0.00000     0.00000
  Kinetic 10484.74822 10482.98170 10478.68753    -2.34369    -5.94850     0.93439
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.22993   -46.09363   -45.63503    -1.58416    -2.67382    -6.03273
  in kB     -25.02587   -32.74299   -32.41722    -1.12532    -1.89937    -4.28540
  external pressure =      -30.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -11.28 kB
  Total+kin.    -7.310     -13.111     -13.415      -2.149      -1.777      -6.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.05431511 eV

  energy  without entropy=    -1439.96786121  energy(sigma->0) =    -1440.02549715
 
 d Force = 0.4648148E+00[ 0.333E+00, 0.596E+00]  d Energy = 0.4649378E+00-0.123E-03
 d Force = 0.1278607E+02[ 0.105E+02, 0.151E+02]  d Ewald  = 0.1278645E+02-0.381E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.054315  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.655628 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5171: real time    0.5700
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4643.02       4571.44

    ORTHCH:  cpu time    0.2534: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3260: real time   15.5323


--------------------------------------- Iteration   2593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0596
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6792: real time    3.6796
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8074: real time    3.8310

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4666520E+00  (-0.4664256E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.4680633 magnetization 

  free energy =  -0.144052093595E+04  energy without entropy=  -0.144044818818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0604
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6558: real time    3.6563
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7843: real time    3.8130

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9128908E-02  (-0.9763318E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.4624501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.2256  2.1897  1.9003  1.9003  1.5113  1.5113  1.2247  1.2247  1.1186  1.1186
  1.1472  0.8643  0.8643  0.6954  0.6954  0.7644  0.7644  0.6011  0.6011  0.7070
  0.7070  0.4673  0.4673  0.2866  0.2866  0.4709  0.4709  0.2847  0.4622  0.4622
  0.3934  0.3934  0.3626  0.3626  0.3493  0.3493  0.3643  0.3643  0.4206

  free energy =  -0.144053006486E+04  energy without entropy=  -0.144045737222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0641
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4280: real time    3.4285
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5656: real time    3.5874

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3147378E-03  (-0.4894659E-03)
 number of electron     896.0000112 magnetization 
 augmentation part      199.4638924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.1669  2.1669  1.8280  1.8280  1.6790  1.3732  1.3732  1.1604  1.1604  0.8395
  0.8395  0.7334  0.7334  0.7833  0.7833  0.6247  0.6247  0.6948  0.5713  0.5713
  0.4827  0.4827  0.3638  0.3638  0.2547  0.3140  0.3140  0.4292  0.4292  0.3165
  0.3789  0.3789  0.3594  0.4008  0.4147

  free energy =  -0.144053037960E+04  energy without entropy=  -0.144045768789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2593(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0656
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.2057: real time    2.2060
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2767: real time    2.2990

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6476293E-05  (-0.4967672E-04)
 number of electron     896.0000112 magnetization 
 augmentation part      199.4638924 magnetization 

  free energy =  -0.144053038607E+04  energy without entropy=  -0.144045782025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17016.23386-17061.42326-17322.01655  -131.23551  -554.96132  -272.96492
  Hartree  2659.32082  2733.90574  2439.77886   -99.78546  -458.90062  -217.35414
  E(xc)   -3987.39828 -3985.11775 -3984.97894     1.08939    -1.15612    -0.99895
  Local    2054.52080  2013.82601  2572.57785   230.88418  1017.84942   484.00711
  n-local -2663.70517 -2663.70517 -2663.70517     0.00000     0.00000     0.00000
  augment  1409.88038  1409.88038  1409.88038     0.00000     0.00000     0.00000
  Kinetic 10482.25445 10480.80499 10476.39396    -2.77595    -5.37639     1.32213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.99233   -47.46054   -47.70108    -1.82335    -2.54503    -5.98877
  in kB     -26.27781   -33.71398   -33.88485    -1.29523    -1.80788    -4.25417
  external pressure =      -31.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =    -12.51 kB
  Total+kin.    -8.460     -14.367     -14.690      -2.350      -1.386      -6.149


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.53038607 eV

  energy  without entropy=    -1440.45782025  energy(sigma->0) =    -1440.50619747
 
 d Force = 0.4761172E+00[ 0.343E+00, 0.609E+00]  d Energy = 0.4760710E+00 0.462E-04
 d Force = 0.1270706E+02[ 0.104E+02, 0.150E+02]  d Ewald  = 0.1270728E+02-0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.1178


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.530386  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.131699 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5314: real time    0.5888
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4644.00       4571.58

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3788: real time   15.6277


--------------------------------------- Iteration   2594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0595
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7026: real time    3.7031
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8301: real time    3.8535

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4708547E+00  (-0.5071150E-02)
 number of electron     896.0000175 magnetization 
 augmentation part      199.4416705 magnetization 

  free energy =  -0.144100123433E+04  energy without entropy=  -0.144094467016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0615
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6394: real time    3.6468
       DOS:  cpu time    0.0020: real time    1.2382
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    5.0395

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9344373E-02  (-0.9922574E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4373936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.2395  2.1882  1.9429  1.6785  1.6785  1.3705  1.3705  1.2620  1.2620  0.9033
  0.9033  0.7424  0.7424  0.7842  0.7842  0.6973  0.6973  0.6933  0.6141  0.6141
  0.5196  0.5196  0.4681  0.4681  0.2420  0.3573  0.3573  0.3067  0.3067  0.3467
  0.3467  0.3184  0.4361  0.4361  0.4417  0.3668  0.4082

  free energy =  -0.144101057870E+04  energy without entropy=  -0.144095394252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0674: real time    0.3663
    SETDIJ:  cpu time    0.0243: real time    0.0249
     EDDAV:  cpu time    3.3324: real time    3.3329
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4936: real time    3.7937

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3614220E-03  (-0.4789136E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4376774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2681  2.1411  1.9674  1.6811  1.6811  1.4005  1.4005  1.2410  1.2410  0.8063
  0.8063  0.9232  0.9232  0.6570  0.6570  0.7753  0.7753  0.7345  0.6807  0.6807
  0.5548  0.5548  0.4799  0.4799  0.3531  0.3531  0.2577  0.2889  0.2889  0.4445
  0.4445  0.3319  0.3319  0.3454  0.3727  0.4194  0.4194  0.4156

  free energy =  -0.144101094012E+04  energy without entropy=  -0.144095419007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2594(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0716
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1763: real time    2.1766
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2450: real time    2.2753

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2833504E-04  (-0.4804588E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4376774 magnetization 

  free energy =  -0.144101096846E+04  energy without entropy=  -0.144095427759E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0329: real time    0.0329
    FORNL :  cpu time    0.5660: real time    0.5664
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17020.19551-17055.37711-17336.64311  -144.57619  -549.36996  -281.67747
  Hartree  2654.47362  2738.50294  2429.03338  -109.67351  -452.25563  -222.29273
  E(xc)   -3986.89678 -3984.48335 -3984.46449     1.08682    -1.09785    -1.13424
  Local    2062.24735  2002.13014  2596.33372   254.18971  1005.25005   497.51453
  n-local -2662.23152 -2662.23152 -2662.23152     0.00000     0.00000     0.00000
  augment  1409.87851  1409.87851  1409.87851     0.00000     0.00000     0.00000
  Kinetic 10479.75848 10478.56947 10474.13948    -3.04587    -4.92807     1.67474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.59733   -48.64239   -49.58551    -2.01904    -2.40147    -5.91517
  in kB     -27.41793   -34.55352   -35.22347    -1.43424    -1.70590    -4.20189
  external pressure =      -32.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =    -13.61 kB
  Total+kin.    -9.498     -15.477     -15.856      -2.510      -0.975      -6.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.01096846 eV

  energy  without entropy=    -1440.95427759  energy(sigma->0) =    -1440.99207150
 
 d Force = 0.4807863E+00[ 0.346E+00, 0.615E+00]  d Energy = 0.4805824E+00 0.204E-03
 d Force = 0.1254218E+02[ 0.102E+02, 0.149E+02]  d Ewald  = 0.1254223E+02-0.570E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.010968  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.612281 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5215: real time    0.5777
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4638.52       4571.30

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2642: real time   19.1663


--------------------------------------- Iteration   2595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0822
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7198: real time    3.7216
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8465: real time    3.8944

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4674030E+00  (-0.5233059E-02)
 number of electron     896.0000129 magnetization 
 augmentation part      199.4180517 magnetization 

  free energy =  -0.144147834312E+04  energy without entropy=  -0.144143876157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0606
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6112: real time    3.6117
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7410: real time    3.7677

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1020187E-01  (-0.1076007E-01)
 number of electron     896.0000129 magnetization 
 augmentation part      199.4121415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.3680  2.1041  1.6547  1.6547  1.6439  1.3206  1.3206  1.1173  1.1173  1.0434
  1.0434  0.8387  0.8387  0.6838  0.6838  0.6271  0.6271  0.5841  0.5841  0.4897
  0.4897  0.5736  0.3720  0.3720  0.3057  0.3260  0.3260  0.3564  0.3564  0.4085
  0.4085  0.4541  0.3811  0.4011  0.4011

  free energy =  -0.144148854498E+04  energy without entropy=  -0.144144897796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3655: real time    3.3659
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5028: real time    3.5224

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3548104E-03  (-0.5174174E-03)
 number of electron     896.0000129 magnetization 
 augmentation part      199.4129651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8114
  2.3682  2.0976  1.6962  1.6962  1.7275  1.4801  1.2570  1.2570  1.0457  1.0457
  0.9011  0.9011  0.9331  0.6913  0.6913  0.6500  0.6500  0.6291  0.6291  0.4056
  0.4056  0.5733  0.4424  0.4424  0.4858  0.4858  0.3475  0.3475  0.2991  0.3255
  0.3255  0.3781  0.3781  0.4212  0.3994  0.3994

  free energy =  -0.144148889979E+04  energy without entropy=  -0.144144951147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2595(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0618
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1920: real time    2.1923
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2621: real time    2.2807

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3247517E-04  (-0.4993896E-04)
 number of electron     896.0000129 magnetization 
 augmentation part      199.4129651 magnetization 

  free energy =  -0.144148893227E+04  energy without entropy=  -0.144144938029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17025.23194-17048.75933-17350.53070  -157.92933  -542.43183  -289.14196
  Hartree  2649.22266  2742.71148  2418.88176  -119.63893  -444.88311  -226.34005
  E(xc)   -3986.40221 -3983.87444 -3983.96478     1.07701    -1.02820    -1.25116
  Local    2071.36141  1990.31815  2618.69148   277.50264   990.72533   508.92813
  n-local -2660.65598 -2660.65598 -2660.65598     0.00000     0.00000     0.00000
  augment  1409.88801  1409.88801  1409.88801     0.00000     0.00000     0.00000
  Kinetic 10477.24557 10476.28780 10471.94839    -3.15114    -4.60115     1.99150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.20396   -49.71578   -51.37329    -2.13976    -2.21895    -5.81354
  in kB     -28.55921   -35.31602   -36.49344    -1.52000    -1.57625    -4.12970
  external pressure =      -33.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =    -14.67 kB
  Total+kin.   -10.538     -16.490     -16.976      -2.606      -0.532      -6.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.48893227 eV

  energy  without entropy=    -1441.44938029  energy(sigma->0) =    -1441.47574828
 
 d Force = 0.4780793E+00[ 0.342E+00, 0.615E+00]  d Energy = 0.4779638E+00 0.115E-03
 d Force = 0.1230583E+02[ 0.998E+01, 0.146E+02]  d Ewald  = 0.1230577E+02 0.613E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0766: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.488932  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.090245 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5116: real time    0.5771
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4635.14       4574.25

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.2661: real time   15.5601


--------------------------------------- Iteration   2596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0744
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7281: real time    3.7285
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8556: real time    3.8937

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4556110E+00  (-0.5378245E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.3919830 magnetization 

  free energy =  -0.144194451076E+04  energy without entropy=  -0.144192215281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0773
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6387: real time    3.6392
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8128

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1133249E-01  (-0.1193262E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.3869214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.3500  2.0835  1.6747  1.6747  1.7710  1.7134  1.3632  1.3632  1.0660  1.0660
  0.9440  0.9440  0.7119  0.7119  0.7653  0.7653  0.6006  0.6006  0.6537  0.6537
  0.4739  0.4739  0.5299  0.5299  0.4203  0.4203  0.2592  0.4763  0.4763  0.3130
  0.3130  0.3681  0.3681  0.3284  0.3580  0.3580  0.4186  0.4150

  free energy =  -0.144195584325E+04  energy without entropy=  -0.144193361567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0635
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3379: real time    3.3382
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4761: real time    3.4974

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4078187E-03  (-0.5723765E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.3874365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.3494  2.0779  1.8392  1.7917  1.6370  1.6370  1.4236  1.4236  1.1016  1.1016
  0.9480  0.9480  0.8169  0.8169  0.6290  0.6290  0.6957  0.6957  0.6094  0.6094
  0.4784  0.4784  0.6039  0.5426  0.5426  0.4347  0.4347  0.2530  0.3960  0.3960
  0.3079  0.3079  0.3371  0.3434  0.3434  0.4122  0.4122  0.4181  0.4181

  free energy =  -0.144195625107E+04  energy without entropy=  -0.144193401833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2596(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3119: real time    2.3123
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3836: real time    2.4008

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2564637E-04  (-0.5997148E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.3874365 magnetization 

  free energy =  -0.144195627672E+04  energy without entropy=  -0.144193417110E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0625: real time    0.0627
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17031.39004-17041.52016-17363.62465  -171.16221  -534.17546  -295.30184
  Hartree  2643.58559  2747.26993  2409.64410  -129.62316  -437.09665  -229.43950
  E(xc)   -3985.92673 -3983.29405 -3983.48501     1.06155    -0.94985    -1.34810
  Local    2082.02956  1977.71407  2639.41760   300.58360   974.65555   518.12572
  n-local -2659.04527 -2659.04527 -2659.04527     0.00000     0.00000     0.00000
  augment  1409.89171  1409.89171  1409.89171     0.00000     0.00000     0.00000
  Kinetic 10474.77826 10473.95352 10469.83746    -3.11348    -4.39843     2.26109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.70841   -50.66174   -52.99554    -2.25370    -1.96485    -5.70263
  in kB     -29.62791   -35.98798   -37.64582    -1.60094    -1.39575    -4.05091
  external pressure =      -34.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =    -15.63 kB
  Total+kin.   -11.512     -17.386     -18.004      -2.687      -0.037      -6.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.95627672 eV

  energy  without entropy=    -1441.93417110  energy(sigma->0) =    -1441.94890818
 
 d Force = 0.4673113E+00[ 0.329E+00, 0.606E+00]  d Energy = 0.4673445E+00-0.332E-04
 d Force = 0.1201263E+02[ 0.968E+01, 0.143E+02]  d Ewald  = 0.1201245E+02 0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.956277  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.557589 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5222: real time    0.6004
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4637.95       4576.64

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4140: real time   15.6861


--------------------------------------- Iteration   2597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0790
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6982: real time    3.6986
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8263: real time    3.8694

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4373875E+00  (-0.5595457E-02)
 number of electron     896.0000006 magnetization 
 augmentation part      199.3668418 magnetization 

  free energy =  -0.144239363862E+04  energy without entropy=  -0.144238772300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0673
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.6005: real time    3.6009
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7399: real time    3.7625

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1091651E-01  (-0.1152202E-01)
 number of electron     896.0000006 magnetization 
 augmentation part      199.3617213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.2733  1.9364  1.8969  1.7401  1.7401  1.5396  1.2374  1.2374  1.0710  1.0710
  0.8944  0.8944  0.7843  0.7843  0.5014  0.5014  0.5540  0.5540  0.6592  0.6592
  0.5258  0.5258  0.4677  0.4677  0.2545  0.3493  0.3493  0.3030  0.3402  0.3402
  0.3964  0.3964  0.3791  0.3791  0.4313  0.4550

  free energy =  -0.144240455513E+04  energy without entropy=  -0.144239854315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3159: real time    3.3165
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4564: real time    3.4742

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4069815E-03  (-0.5410830E-03)
 number of electron     896.0000006 magnetization 
 augmentation part      199.3613666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2586  1.7490  1.7490  1.8307  1.8307  1.7064  1.2323  1.2323  1.1480  1.1480
  0.9537  0.9537  0.8040  0.8040  0.6713  0.6713  0.5451  0.5451  0.4601  0.4601
  0.5924  0.3195  0.3195  0.2632  0.4745  0.4745  0.4646  0.4646  0.5172  0.3029
  0.3704  0.3704  0.3938  0.3938  0.3684  0.3684  0.4217

  free energy =  -0.144240496211E+04  energy without entropy=  -0.144239900814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2597(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0614
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2249: real time    2.2252
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2948: real time    2.3132

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3816470E-04  (-0.5383865E-04)
 number of electron     896.0000006 magnetization 
 augmentation part      199.3613666 magnetization 

  free energy =  -0.144240500027E+04  energy without entropy=  -0.144239893837E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5497: real time    0.5501
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.68804-17033.63768-17375.88783  -184.13074  -524.65623  -300.12547
  Hartree  2637.23752  2751.21485  2400.63275  -139.42963  -428.54802  -231.38907
  E(xc)   -3985.48210 -3982.75940 -3983.04048     1.04352    -0.87163    -1.42031
  Local    2094.27277  1964.98416  2658.90522   323.16751   956.66792   524.86676
  n-local -2657.36358 -2657.36358 -2657.36358     0.00000     0.00000     0.00000
  augment  1409.84006  1409.84006  1409.84006     0.00000     0.00000     0.00000
  Kinetic 10472.40552 10471.62432 10467.86114    -2.96773    -4.28563     2.48131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.40933   -51.72876   -54.68420    -2.31706    -1.69358    -5.58678
  in kB     -30.83617   -36.74595   -38.84537    -1.64594    -1.20305    -3.96861
  external pressure =      -35.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -16.69 kB
  Total+kin.   -12.635     -18.338     -19.106      -2.721       0.468      -6.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.40500027 eV

  energy  without entropy=    -1442.39893837  energy(sigma->0) =    -1442.40297964
 
 d Force = 0.4487793E+00[ 0.308E+00, 0.589E+00]  d Energy = 0.4487236E+00 0.558E-04
 d Force = 0.1167873E+02[ 0.934E+01, 0.140E+02]  d Ewald  = 0.1167846E+02 0.275E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.405000  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.006313 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5144: real time    0.6683
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4637.67       4580.72

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.2182: real time   15.5575


--------------------------------------- Iteration   2598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0597
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.6921: real time    3.6926
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8203: real time    3.8442

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4102550E+00  (-0.6601129E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.3385616 magnetization 

  free energy =  -0.144281521712E+04  energy without entropy=  -0.144282284732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5755: real time    3.5762
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7145: real time    3.7332

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1201351E-01  (-0.1260750E-01)
 number of electron     896.0000015 magnetization 
 augmentation part      199.3368476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2536  1.8980  1.8980  1.7540  1.7540  1.5313  1.3157  1.3157  1.1869  1.1869
  0.9767  0.9767  0.8162  0.8162  0.7599  0.7599  0.4770  0.4770  0.5691  0.5691
  0.6813  0.5212  0.5212  0.2413  0.3496  0.3496  0.4594  0.4594  0.2968  0.3562
  0.3562  0.4086  0.4086  0.3826  0.3826  0.4665  0.4665  0.4398  0.4188

  free energy =  -0.144282723063E+04  energy without entropy=  -0.144283485625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0616
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3655: real time    3.3659
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0619
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4968: real time    3.5260

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4594539E-03  (-0.5860866E-03)
 number of electron     896.0000015 magnetization 
 augmentation part      199.3375459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.0595  2.0595  1.8513  1.8513  1.3611  1.3156  1.3156  1.0307  1.0307  0.9597
  0.7914  0.7914  0.7429  0.7429  0.7498  0.5259  0.5259  0.5931  0.5931  0.5711
  0.4504  0.4504  0.3900  0.3900  0.3379  0.3379  0.3391  0.3391  0.4183  0.4183
  0.3474  0.3735  0.4705  0.4462  0.4380

  free energy =  -0.144282769009E+04  energy without entropy=  -0.144283553619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2598(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0853
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3755: real time    2.3758
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4646: real time    2.4890

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2227388E-04  (-0.5697272E-04)
 number of electron     896.0000015 magnetization 
 augmentation part      199.3375459 magnetization 

  free energy =  -0.144282771236E+04  energy without entropy=  -0.144283555789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5506: real time    0.5509
    STRESS:  cpu time    0.2014: real time    0.2015
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17047.11718-17025.12012-17387.29534  -196.68148  -513.95689  -303.60641
  Hartree  2630.58809  2755.33847  2392.65248  -148.93909  -419.66736  -232.39279
  E(xc)   -3985.05625 -3982.26587 -3982.62144     1.01851    -0.79301    -1.46945
  Local    2108.02939  1951.65974  2676.64222   344.93547   937.32295   529.34015
  n-local -2655.66823 -2655.66823 -2655.66823     0.00000     0.00000     0.00000
  augment  1409.80334  1409.80334  1409.80334     0.00000     0.00000     0.00000
  Kinetic 10470.11614 10469.30613 10465.99178    -2.74049    -4.27297     2.66010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.93618   -52.57802   -56.12665    -2.40709    -1.36727    -5.46841
  in kB     -31.92078   -37.34923   -39.87003    -1.70990    -0.97125    -3.88453
  external pressure =      -36.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -17.60 kB
  Total+kin.   -13.648     -19.100     -20.061      -2.765       1.009      -6.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.82771236 eV

  energy  without entropy=    -1442.83555789  energy(sigma->0) =    -1442.83032754
 
 d Force = 0.4229941E+00[ 0.281E+00, 0.565E+00]  d Energy = 0.4227121E+00 0.282E-03
 d Force = 0.1131950E+02[ 0.898E+01, 0.137E+02]  d Ewald  = 0.1131915E+02 0.344E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1094


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.827712  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.429025 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.7164
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4638.23       4581.84

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4320: real time   15.8106


--------------------------------------- Iteration   2599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0645
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7654: real time    3.7664
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8917: real time    3.9204

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3785418E+00  (-0.7273877E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.3196877 magnetization 

  free energy =  -0.144320623189E+04  energy without entropy=  -0.144322472863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0586
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6506: real time    3.6509
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7853: real time    3.8040

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1112671E-01  (-0.1173814E-01)
 number of electron     896.0000106 magnetization 
 augmentation part      199.3144718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.0614  2.0614  1.8362  1.8362  1.3028  1.3028  1.2665  1.2665  0.9704  0.9704
  0.8045  0.8045  0.7825  0.7825  0.6707  0.6707  0.6919  0.6919  0.5064  0.5064
  0.5324  0.5324  0.5436  0.5436  0.3680  0.3680  0.3140  0.3140  0.3012  0.4118
  0.4118  0.3946  0.3946  0.4244  0.4244  0.4358  0.4036

  free energy =  -0.144321735861E+04  energy without entropy=  -0.144323573242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0260
     EDDAV:  cpu time    3.4107: real time    3.4110
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5389: real time    3.5666

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4470314E-03  (-0.5622498E-03)
 number of electron     896.0000106 magnetization 
 augmentation part      199.3160217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.0593  2.0593  1.8465  1.8465  1.3507  1.3507  1.2664  1.2664  0.9494  0.9494
  0.9000  0.9000  0.7164  0.7164  0.7731  0.7731  0.7790  0.5126  0.5126  0.5427
  0.5427  0.5472  0.5472  0.4830  0.4830  0.3894  0.3894  0.3004  0.3252  0.3252
  0.3495  0.3495  0.3954  0.3954  0.3757  0.4409  0.4154  0.4154

  free energy =  -0.144321780564E+04  energy without entropy=  -0.144323634316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2599(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3244: real time    2.3246
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3952: real time    2.4153

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1934407E-04  (-0.5522631E-04)
 number of electron     896.0000106 magnetization 
 augmentation part      199.3160217 magnetization 

  free energy =  -0.144321782498E+04  energy without entropy=  -0.144323628221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0651: real time    0.0654
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.64377-17016.00904-17397.82909  -208.65458  -502.18468  -305.76370
  Hartree  2623.35806  2759.27971  2385.60257  -158.16519  -410.13411  -232.52079
  E(xc)   -3984.65056 -3981.81277 -3982.22275     0.99121    -0.71990    -1.49714
  Local    2123.53247  1938.14191  2692.68989   365.81755   916.36162   531.63639
  n-local -2653.97218 -2653.97218 -2653.97218     0.00000     0.00000     0.00000
  augment  1409.80670  1409.80670  1409.80670     0.00000     0.00000     0.00000
  Kinetic 10467.97706 10467.03074 10464.23744    -2.46128    -4.33265     2.79320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.22371   -53.16640   -57.31890    -2.47230    -1.00971    -5.35204
  in kB     -32.83539   -37.76719   -40.71695    -1.75622    -0.71726    -3.80186
  external pressure =      -37.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -18.34 kB
  Total+kin.   -14.507     -19.636     -20.867      -2.784       1.565      -6.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.21782498 eV

  energy  without entropy=    -1443.23628221  energy(sigma->0) =    -1443.22397739
 
 d Force = 0.3905382E+00[ 0.246E+00, 0.535E+00]  d Energy = 0.3901126E+00 0.426E-03
 d Force = 0.1094987E+02[ 0.861E+01, 0.133E+02]  d Ewald  = 0.1094948E+02 0.384E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.217825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.819138 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5303: real time    0.5913
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36840.38 KBytes
  max/ min on nodes  :       4637.67       4582.41

    ORTHCH:  cpu time    0.2634: real time    0.2635
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5705: real time   15.8073


--------------------------------------- Iteration   2600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0580
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7360: real time    3.7363
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8640: real time    3.8853

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3408113E+00  (-0.5717188E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.3012461 magnetization 

  free energy =  -0.144355861696E+04  energy without entropy=  -0.144358408278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6681: real time    3.6685
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8064: real time    3.8253

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1081667E-01  (-0.1137422E-01)
 number of electron     896.0000098 magnetization 
 augmentation part      199.2983230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1430  2.1430  1.7495  1.6282  1.3508  1.3508  1.3471  1.3471  0.9074  0.9074
  0.9595  0.9595  0.6253  0.6253  0.6451  0.6451  0.6686  0.6686  0.4840  0.4840
  0.4421  0.4421  0.2958  0.2958  0.3548  0.3548  0.5070  0.5070  0.4902  0.3374
  0.4063  0.4063  0.4022  0.4022  0.4266

  free energy =  -0.144356943363E+04  energy without entropy=  -0.144359491249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0618
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time    3.3931: real time    3.3934
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5244: real time    3.5532

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4190515E-03  (-0.5283858E-03)
 number of electron     896.0000098 magnetization 
 augmentation part      199.2981376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1193  2.1193  1.7953  1.6256  1.3715  1.3715  1.3401  1.3401  0.9662  0.9662
  0.9675  0.9675  0.6324  0.6324  0.6528  0.6528  0.6748  0.6748  0.6155  0.4682
  0.4682  0.2952  0.2952  0.4044  0.4044  0.4427  0.4427  0.3600  0.3600  0.4519
  0.4519  0.4722  0.3595  0.4018  0.4018  0.4197

  free energy =  -0.144356985268E+04  energy without entropy=  -0.144359535952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2600(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0590
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3307: real time    2.3310
       DOS:  cpu time    0.0019: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.4016: real time    2.4187

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2874560E-04  (-0.5543509E-04)
 number of electron     896.0000098 magnetization 
 augmentation part      199.2981376 magnetization 

  free energy =  -0.144356988142E+04  energy without entropy=  -0.144359536813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17067.20926-17006.37990-17407.47137  -219.88895  -489.47449  -306.64124
  Hartree  2615.91713  2763.52787  2379.21444  -167.00156  -400.29712  -231.62795
  E(xc)   -3984.26503 -3981.40316 -3981.84940     0.96306    -0.65352    -1.50238
  Local    2140.35381  1923.99259  2707.33145   385.57260   894.26627   531.62200
  n-local -2652.26323 -2652.26323 -2652.26323     0.00000     0.00000     0.00000
  augment  1409.85301  1409.85301  1409.85301     0.00000     0.00000     0.00000
  Kinetic 10465.99522 10464.84521 10462.62411    -2.17343    -4.46411     2.90442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.24983   -53.45908   -58.19246    -2.52827    -0.62297    -5.24516
  in kB     -33.56430   -37.97509   -41.33749    -1.79598    -0.44253    -3.72594
  external pressure =      -37.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -18.86 kB
  Total+kin.   -15.199     -19.918     -21.475      -2.790       2.135      -6.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.56988142 eV

  energy  without entropy=    -1443.59536813  energy(sigma->0) =    -1443.57837699
 
 d Force = 0.3522843E+00[ 0.207E+00, 0.498E+00]  d Energy = 0.3520564E+00 0.228E-03
 d Force = 0.1057875E+02[ 0.824E+01, 0.129E+02]  d Ewald  = 0.1057838E+02 0.370E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1496


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.569881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1404.171194 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5400: real time    0.7896
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4635.84       4586.77

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5618: real time   16.0213


--------------------------------------- Iteration   2601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0763
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6962: real time    3.6965
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8257: real time    3.8623

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3030751E+00  (-0.3383490E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.2866182 magnetization 

  free energy =  -0.144387292781E+04  energy without entropy=  -0.144390188532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7018: real time    3.7021
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8391: real time    3.8586

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7210316E-02  (-0.7822477E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.2826170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.1071  2.1071  1.8836  1.6337  1.4050  1.4050  1.3622  1.3622  1.1583  1.1583
  0.8350  0.8350  0.8792  0.8792  0.6082  0.6082  0.6720  0.6720  0.5217  0.5217
  0.6333  0.6333  0.4465  0.4465  0.3194  0.3194  0.3487  0.3487  0.4190  0.4190
  0.4684  0.4684  0.3400  0.3400  0.4438  0.4140  0.4140  0.3932

  free energy =  -0.144388013813E+04  energy without entropy=  -0.144390911982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0936
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3276: real time    3.3280
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4731: real time    3.5170

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2429490E-03  (-0.3805058E-03)
 number of electron     896.0000040 magnetization 
 augmentation part      199.2828198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.1152  2.1152  2.1161  1.6320  1.4695  1.4695  1.3579  1.3579  1.1437  1.1437
  0.9779  0.9779  0.8612  0.8612  0.6398  0.6398  0.6743  0.6743  0.6588  0.5267
  0.5267  0.5782  0.5782  0.4222  0.4222  0.3125  0.3125  0.3391  0.3391  0.4375
  0.4375  0.4827  0.4827  0.3507  0.3507  0.3962  0.3962  0.4452  0.4000

  free energy =  -0.144388038107E+04  energy without entropy=  -0.144390930466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2601(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0601
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2494: real time    2.2497
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3113: real time    2.3378

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.8559058E-05  (-0.4868354E-04)
 number of electron     896.0000040 magnetization 
 augmentation part      199.2828198 magnetization 

  free energy =  -0.144388037252E+04  energy without entropy=  -0.144390925790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5631: real time    0.5749
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.73239-16996.34174-17416.19972  -230.22752  -475.98819  -306.30650
  Hartree  2608.03485  2767.49742  2373.54693  -175.13173  -390.29635  -229.78873
  E(xc)   -3983.91475 -3981.05132 -3981.51502     0.93300    -0.59502    -1.47890
  Local    2158.57110  1909.83964  2720.45989   403.69068   871.30465   529.47718
  n-local -2650.58781 -2650.58781 -2650.58781     0.00000     0.00000     0.00000
  augment  1409.88887  1409.88887  1409.88887     0.00000     0.00000     0.00000
  Kinetic 10464.20141 10462.78528 10461.16370    -1.88453    -4.64258     2.99034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.17021   -53.60114   -58.87465    -2.62009    -0.21749    -5.10661
  in kB     -34.21810   -38.07601   -41.82209    -1.86121    -0.15450    -3.62752
  external pressure =      -38.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -19.29 kB
  Total+kin.   -15.839     -20.046     -21.976      -2.816       2.708      -5.999


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.88037252 eV

  energy  without entropy=    -1443.90925790  energy(sigma->0) =    -1443.89000098
 
 d Force = 0.3100880E+00[ 0.164E+00, 0.456E+00]  d Energy = 0.3104911E+00-0.403E-03
 d Force = 0.1021367E+02[ 0.788E+01, 0.125E+02]  d Ewald  = 0.1021333E+02 0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.880373  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1404.481685 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5306: real time    0.6068
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4633.17       4585.50

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4032: real time   15.6957


--------------------------------------- Iteration   2602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7073: real time    3.7077
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8327: real time    3.8567

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2584274E+00  (-0.3649141E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.2696759 magnetization 

  free energy =  -0.144413880844E+04  energy without entropy=  -0.144416808960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0607
    SETDIJ:  cpu time    0.0253: real time    0.0263
     EDDAV:  cpu time    3.6717: real time    3.6720
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8001: real time    3.8279

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7095245E-02  (-0.7805081E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.2617632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.0793  2.0793  1.9983  1.5855  1.3910  1.3580  1.3580  1.2170  1.2170  1.0314
  1.0314  0.7022  0.7022  0.7518  0.7518  0.7142  0.6236  0.6236  0.4908  0.4908
  0.3696  0.3696  0.3015  0.3015  0.2966  0.5330  0.3511  0.4195  0.4195  0.4015
  0.4015  0.4875  0.4318  0.4318  0.4276  0.4276

  free energy =  -0.144414590368E+04  energy without entropy=  -0.144417537931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0692
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4920: real time    3.4923
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6304: real time    3.6562

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2528555E-03  (-0.4424994E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.2641081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.1119  2.1119  1.9256  1.6757  1.5201  1.5201  1.2243  1.2243  1.2309  1.2309
  0.9409  0.8764  0.8764  0.7456  0.7456  0.6592  0.6592  0.6595  0.5049  0.5049
  0.4779  0.4779  0.2684  0.3012  0.3012  0.3566  0.3566  0.5177  0.3835  0.3835
  0.3501  0.4369  0.4369  0.4340  0.4340  0.4097  0.4351

  free energy =  -0.144414615654E+04  energy without entropy=  -0.144417558331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2602(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1745: real time    2.1747
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2378: real time    2.2696

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1966098E-04  (-0.4999936E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.2641081 magnetization 

  free energy =  -0.144414617620E+04  energy without entropy=  -0.144417558267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.10915-16986.03561-17423.98632  -239.52405  -461.91510  -304.84678
  Hartree  2599.48715  2770.95341  2368.92067  -182.77122  -380.07623  -226.98424
  E(xc)   -3983.62045 -3980.78394 -3981.24396     0.90425    -0.55219    -1.43009
  Local    2178.28540  1895.97453  2731.56884   420.30658   847.59381   525.20804
  n-local -2648.98448 -2648.98448 -2648.98448     0.00000     0.00000     0.00000
  augment  1409.85673  1409.85673  1409.85673     0.00000     0.00000     0.00000
  Kinetic 10462.52170 10460.83938 10459.83148    -1.62667    -4.85375     3.07119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.19457   -53.81146   -59.66852    -2.71111     0.19654    -4.98188
  in kB     -34.94576   -38.22541   -42.38602    -1.92586     0.13961    -3.53892
  external pressure =      -38.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -19.78 kB
  Total+kin.   -16.576     -20.174     -22.583      -2.837       3.278      -5.865


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.14617620 eV

  energy  without entropy=    -1444.17558267  energy(sigma->0) =    -1444.15597836
 
 d Force = 0.2657746E+00[ 0.120E+00, 0.412E+00]  d Energy = 0.2658037E+00-0.291E-04
 d Force = 0.9857383E+01[ 0.752E+01, 0.122E+02]  d Ewald  = 0.9857117E+01 0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.146176  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1404.747489 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5291: real time    0.5877
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4630.92       4590.00

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4502: real time   15.6889


--------------------------------------- Iteration   2603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0599
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8030: real time    3.8033
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9279: real time    3.9532

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2122448E+00  (-0.4206170E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.2484626 magnetization 

  free energy =  -0.144435840133E+04  energy without entropy=  -0.144438640742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6461: real time    3.6465
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7755: real time    3.8018

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7050853E-02  (-0.7771762E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.2470166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.1730  2.1730  1.9323  1.9323  1.4285  1.4285  1.3165  1.3165  1.2391  1.2391
  0.9812  0.8964  0.8964  0.7893  0.7893  0.7572  0.6629  0.6629  0.5319  0.5319
  0.5028  0.5028  0.2631  0.3132  0.3132  0.4111  0.4111  0.5131  0.3682  0.3682
  0.3362  0.4604  0.4604  0.4352  0.4352  0.3971  0.3971  0.4124  0.4124

  free energy =  -0.144436545219E+04  energy without entropy=  -0.144439361524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0597
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4834: real time    3.4838
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6133: real time    3.6397

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2519139E-03  (-0.4514906E-03)
 number of electron     896.0000062 magnetization 
 augmentation part      199.2479348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.1688  2.1688  1.8224  1.8224  1.4152  1.4152  1.2788  1.1700  1.1700  1.0342
  1.0342  0.8351  0.7123  0.7123  0.5826  0.5826  0.5093  0.5093  0.6190  0.4167
  0.4167  0.5672  0.5672  0.2719  0.3492  0.3492  0.4813  0.4813  0.4647  0.3735
  0.3735  0.3372  0.3372  0.4043  0.3985

  free energy =  -0.144436570410E+04  energy without entropy=  -0.144439388841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2603(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0662
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2080: real time    2.2083
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2798: real time    2.3026

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1811700E-04  (-0.5748773E-04)
 number of electron     896.0000062 magnetization 
 augmentation part      199.2479348 magnetization 

  free energy =  -0.144436572222E+04  energy without entropy=  -0.144439385109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5637: real time    0.5641
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17104.21903-16975.62799-17430.79237  -247.65044  -447.46883  -302.36335
  Hartree  2590.20829  2774.17579  2365.21827  -189.68627  -369.78072  -223.20564
  E(xc)   -3983.37157 -3980.58862 -3981.02792     0.87712    -0.52325    -1.35928
  Local    2199.48778  1882.29293  2740.87703   435.06573   823.44954   518.89627
  n-local -2647.48457 -2647.48457 -2647.48457     0.00000     0.00000     0.00000
  augment  1409.80961  1409.80961  1409.80961     0.00000     0.00000     0.00000
  Kinetic 10461.05252 10459.09644 10458.71895    -1.39569    -5.07125     3.18399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.14844   -53.95788   -60.31247    -2.78954     0.60550    -4.84800
  in kB     -35.62336   -38.32943   -42.84345    -1.98157     0.43012    -3.44382
  external pressure =      -38.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -20.20 kB
  Total+kin.   -17.289     -20.208     -23.109      -2.848       3.834      -5.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.36572222 eV

  energy  without entropy=    -1444.39385109  energy(sigma->0) =    -1444.37509851
 
 d Force = 0.2198293E+00[ 0.730E-01, 0.367E+00]  d Energy = 0.2195460E+00 0.283E-03
 d Force = 0.9508318E+01[ 0.718E+01, 0.118E+02]  d Ewald  = 0.9508160E+01 0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1279


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.365722  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1404.967035 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5273: real time    0.6247
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4633.03       4590.56

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5335: real time   15.8315


--------------------------------------- Iteration   2604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7790: real time    3.7794
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    3.9401

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1643389E+00  (-0.4749320E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.2365039 magnetization 

  free energy =  -0.144453004302E+04  energy without entropy=  -0.144455660733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0666
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6795: real time    3.6799
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8164: real time    3.8415

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7744383E-02  (-0.8459608E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.2362217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1636  2.1636  1.8394  1.8394  1.3925  1.3925  1.3141  1.2316  1.2316  1.0333
  1.0333  0.8237  0.8237  0.8247  0.5799  0.5799  0.6605  0.6605  0.6615  0.3843
  0.3843  0.4248  0.4248  0.4703  0.4703  0.4971  0.4971  0.5168  0.2804  0.3855
  0.3855  0.3126  0.3460  0.3460  0.4229  0.4229  0.3903

  free energy =  -0.144453778740E+04  energy without entropy=  -0.144456433396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0633
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4421: real time    3.4424
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5822: real time    3.6003

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2604592E-03  (-0.4833856E-03)
 number of electron     896.0000092 magnetization 
 augmentation part      199.2360863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.3587  2.0893  1.8750  1.8750  1.4072  1.4072  1.3371  1.2351  1.2351  0.9143
  0.9143  0.9768  0.9768  0.8351  0.5722  0.5722  0.6664  0.6664  0.4917  0.4917
  0.6052  0.6052  0.4318  0.4318  0.4895  0.4895  0.4022  0.4022  0.2875  0.3247
  0.3247  0.3928  0.3928  0.3363  0.4103  0.4103  0.3900  0.3900

  free energy =  -0.144453804786E+04  energy without entropy=  -0.144456468416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2604(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0602
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1749: real time    2.1751
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2371: real time    2.2633

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.3096210E-04  (-0.5227541E-04)
 number of electron     896.0000092 magnetization 
 augmentation part      199.2360863 magnetization 

  free energy =  -0.144453801690E+04  energy without entropy=  -0.144456458801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5647: real time    0.5652
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.92636-16965.30843-17436.56543  -254.50259  -432.88558  -298.96636
  Hartree  2581.52193  2777.53388  2361.58374  -195.63035  -359.67816  -218.81349
  E(xc)   -3983.14943 -3980.44623 -3980.85970     0.84574    -0.50407    -1.26217
  Local    2220.86935  1868.78775  2749.34628   447.58304   799.40990   511.05343
  n-local -2646.15596 -2646.15596 -2646.15596     0.00000     0.00000     0.00000
  augment  1409.81163  1409.81163  1409.81163     0.00000     0.00000     0.00000
  Kinetic 10459.80881 10457.54824 10457.91023    -1.17102    -5.30489     3.30738
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.85152   -53.86059   -60.56068    -2.87517     1.03720    -4.68121
  in kB     -36.12279   -38.26031   -43.01978    -2.04240     0.73679    -3.32533
  external pressure =      -39.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -20.41 kB
  Total+kin.   -17.850     -20.020     -23.375      -2.862       4.393      -5.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.53801690 eV

  energy  without entropy=    -1444.56458801  energy(sigma->0) =    -1444.54687394
 
 d Force = 0.1728153E+00[ 0.261E-01, 0.320E+00]  d Energy = 0.1722947E+00 0.521E-03
 d Force = 0.9160990E+01[ 0.683E+01, 0.115E+02]  d Ewald  = 0.9160962E+01 0.278E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0016

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.538017  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.139329 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5340: real time    0.5960
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4631.77       4594.92

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4916: real time   15.7633


--------------------------------------- Iteration   2605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0557
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7149: real time    3.7151
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8416: real time    3.8604

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1151749E+00  (-0.5432905E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.2344672 magnetization 

  free energy =  -0.144465322280E+04  energy without entropy=  -0.144467907020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0691
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6754: real time    3.6757
       DOS:  cpu time    0.0022: real time    2.1031
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8068: real time    5.9419

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9021746E-02  (-0.9724357E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.2310795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.3226  2.0749  2.0749  1.5120  1.5120  1.2549  1.2549  0.9831  0.9831  1.0386
  0.9962  0.8111  0.8111  0.8191  0.8191  0.6466  0.6466  0.5426  0.5426  0.4732
  0.4732  0.5565  0.3095  0.3095  0.3758  0.3758  0.4075  0.4075  0.3166  0.3403
  0.3403  0.4389  0.4389  0.4111  0.4111

  free energy =  -0.144466224455E+04  energy without entropy=  -0.144468817669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.4296
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5147: real time    3.5150
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6454: real time    4.0402

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3444582E-03  (-0.5387028E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      199.2311850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.3235  2.0840  2.0840  1.5139  1.5139  1.2777  1.2777  1.0498  1.0498  1.1031
  1.0085  0.8354  0.8354  0.8005  0.8005  0.6615  0.6615  0.5343  0.5343  0.4704
  0.4704  0.5572  0.4829  0.4829  0.3073  0.3073  0.3986  0.3986  0.3011  0.4149
  0.4149  0.4188  0.4188  0.3252  0.3642  0.3642

  free energy =  -0.144466258900E+04  energy without entropy=  -0.144468855946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2605(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0681
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1774: real time    2.1776
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2396: real time    2.2740

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1990695E-04  (-0.5777546E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      199.2311850 magnetization 

  free energy =  -0.144466260891E+04  energy without entropy=  -0.144468858214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5685: real time    0.5686
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.07466-16955.27977-17441.24709  -260.00755  -418.42085  -294.77331
  Hartree  2572.72694  2780.60441  2358.85879  -200.88468  -349.83747  -213.88961
  E(xc)   -3982.95066 -3980.35880 -3980.73727     0.81527    -0.49375    -1.14544
  Local    2242.98402  1856.02821  2756.06338   458.11063   775.81221   501.83960
  n-local -2645.09378 -2645.09378 -2645.09378     0.00000     0.00000     0.00000
  augment  1409.86461  1409.86461  1409.86461     0.00000     0.00000     0.00000
  Kinetic 10458.86011 10456.30251 10457.48955    -0.96873    -5.53868     3.46556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.31490   -53.56408   -60.43329    -2.93505     1.52145    -4.50321
  in kB     -36.45196   -38.04969   -42.92928    -2.08494     1.08078    -3.19889
  external pressure =      -39.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -20.44 kB
  Total+kin.   -18.268     -19.644     -23.394      -2.855       4.976      -5.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.66260891 eV

  energy  without entropy=    -1444.68858214  energy(sigma->0) =    -1444.67126666
 
 d Force = 0.1253916E+00[-0.216E-01, 0.272E+00]  d Energy = 0.1245920E+00 0.800E-03
 d Force = 0.8801127E+01[ 0.646E+01, 0.111E+02]  d Ewald  = 0.8801269E+01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.662609  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.263921 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5347: real time    0.6589
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4633.17       4596.61

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5028: real time   18.2735


--------------------------------------- Iteration   2606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0577
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7749: real time    3.7753
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9003: real time    3.9225

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6785252E-01  (-0.5551419E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.2326099 magnetization 

  free energy =  -0.144473044153E+04  energy without entropy=  -0.144475784549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6528: real time    3.6531
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7809: real time    3.8080

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8825393E-02  (-0.9559341E-02)
 number of electron     895.9999982 magnetization 
 augmentation part      199.2282123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.3181  2.1010  1.9100  1.6881  1.6881  1.3302  1.3302  1.1854  1.0777  1.0777
  0.9517  0.9517  0.9027  0.7919  0.7919  0.7406  0.7406  0.6473  0.5582  0.5582
  0.5602  0.5129  0.5129  0.4413  0.4413  0.3131  0.3131  0.3877  0.3877  0.4334
  0.4334  0.3974  0.3974  0.3284  0.3284  0.3485  0.3485  0.4031

  free energy =  -0.144473926692E+04  energy without entropy=  -0.144476657808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4516: real time    3.4519
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5816: real time    3.6088

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3035540E-03  (-0.5446558E-03)
 number of electron     895.9999982 magnetization 
 augmentation part      199.2284897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.3584  2.0850  2.0850  1.6217  1.6217  1.3161  1.3161  1.1863  1.1001  1.1001
  0.9314  0.9314  0.9435  0.8645  0.8645  0.7890  0.7890  0.5780  0.5780  0.5845
  0.5368  0.5368  0.4510  0.4510  0.5065  0.3131  0.3131  0.4090  0.4090  0.4598
  0.4598  0.4043  0.4043  0.3203  0.3203  0.3835  0.3835  0.3484  0.4034

  free energy =  -0.144473957047E+04  energy without entropy=  -0.144476690786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2606(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0630
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3385: real time    2.3388
       DOS:  cpu time    0.0022: real time    0.6114
    --------------------------------------------
      LOOP:  cpu time    2.4097: real time    3.0381

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1114074E-04  (-0.6513010E-04)
 number of electron     895.9999982 magnetization 
 augmentation part      199.2284897 magnetization 

  free energy =  -0.144473958161E+04  energy without entropy=  -0.144476681196E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.49381-16945.75155-17444.76877  -264.12978  -404.34447  -289.90292
  Hartree  2563.35267  2782.78739  2357.28003  -205.26974  -340.64588  -208.35170
  E(xc)   -3982.79674 -3980.34336 -3980.68655     0.78855    -0.49925    -1.00635
  Local    2266.08673  1844.75529  2760.59641   466.47695   753.30688   491.30296
  n-local -2644.27935 -2644.27935 -2644.27935     0.00000     0.00000     0.00000
  augment  1409.91105  1409.91105  1409.91105     0.00000     0.00000     0.00000
  Kinetic 10458.16242 10455.30138 10457.40789    -0.80878    -5.74341     3.61355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.68851   -53.25063   -60.17078    -2.94280     2.07387    -4.34447
  in kB     -36.71736   -37.82702   -42.74280    -2.09044     1.47319    -3.08613
  external pressure =      -39.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -20.40 kB
  Total+kin.   -18.649     -19.215     -23.333      -2.810       5.590      -4.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.73958161 eV

  energy  without entropy=    -1444.76681196  energy(sigma->0) =    -1444.74865840
 
 d Force = 0.7744317E-01[-0.698E-01, 0.225E+00]  d Energy = 0.7697270E-01 0.470E-03
 d Force = 0.8412663E+01[ 0.606E+01, 0.108E+02]  d Ewald  = 0.8412968E+01-0.305E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.739582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.340894 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5287: real time    0.6600
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4627.97       4590.70

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6196: real time   16.8508


--------------------------------------- Iteration   2607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0582
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8113: real time    3.8116
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9367: real time    3.9592

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1825176E-01  (-0.6627734E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.2289617 magnetization 

  free energy =  -0.144475782223E+04  energy without entropy=  -0.144478830265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0276
     EDDAV:  cpu time    3.6596: real time    3.6598
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7864: real time    3.8249

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1116202E-01  (-0.1199728E-01)
 number of electron     895.9999932 magnetization 
 augmentation part      199.2245801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.3513  1.9390  1.9390  1.7170  1.5257  1.3014  1.3014  1.0903  1.0903  1.0819
  0.9007  0.9007  0.8067  0.8067  0.6963  0.6963  0.7063  0.6746  0.6176  0.6176
  0.4691  0.4691  0.4583  0.4583  0.3488  0.3488  0.2916  0.2916  0.3102  0.3954
  0.3954  0.4581  0.3651  0.4105  0.4105  0.4233

  free energy =  -0.144476898425E+04  energy without entropy=  -0.144479967375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0597
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.5468: real time    3.5471
       DOS:  cpu time    0.0020: real time    1.4681
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6756: real time    5.1672

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3776145E-03  (-0.6607200E-03)
 number of electron     895.9999932 magnetization 
 augmentation part      199.2255475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.3590  1.9387  1.9387  1.6800  1.4665  1.4665  1.5354  1.0785  1.0362  1.0362
  0.9160  0.9160  0.8580  0.8580  0.6692  0.6692  0.7379  0.6186  0.6186  0.4842
  0.4842  0.5385  0.5385  0.3465  0.3465  0.2857  0.2857  0.4393  0.4393  0.5064
  0.4569  0.4055  0.4055  0.3366  0.3637  0.3881  0.3881

  free energy =  -0.144476936187E+04  energy without entropy=  -0.144480002031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2607(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.4872
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4709: real time    2.4711
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.5334: real time    2.9873

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.2244807E-04  (-0.7992326E-04)
 number of electron     895.9999932 magnetization 
 augmentation part      199.2255475 magnetization 

  free energy =  -0.144476938432E+04  energy without entropy=  -0.144480008008E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.00267-16936.93591-17447.05580  -266.87495  -390.93325  -284.47094
  Hartree  2554.16415  2784.50999  2356.43311  -208.75660  -331.75993  -202.16117
  E(xc)   -3982.70076 -3980.41468 -3980.72558     0.76490    -0.52607    -0.84603
  Local    2289.21126  1834.69435  2763.30544   472.60161   731.70931   479.53406
  n-local -2643.71490 -2643.71490 -2643.71490     0.00000     0.00000     0.00000
  augment  1409.91870  1409.91870  1409.91870     0.00000     0.00000     0.00000
  Kinetic 10457.72306 10454.56855 10457.70242    -0.68236    -5.90004     3.77911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.03265   -53.00537   -59.76808    -2.94740     2.59002    -4.16496
  in kB     -36.96182   -37.65280   -42.45675    -2.09371     1.83984    -2.95862
  external pressure =      -39.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -20.34 kB
  Total+kin.   -19.036     -18.796     -23.183      -2.760       6.162      -4.660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.76938432 eV

  energy  without entropy=    -1444.80008008  energy(sigma->0) =    -1444.77961624
 
 d Force = 0.2983554E-01[-0.117E+00, 0.177E+00]  d Energy = 0.2980270E-01 0.328E-04
 d Force = 0.7979926E+01[ 0.561E+01, 0.103E+02]  d Ewald  = 0.7980409E+01-0.484E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1240


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.769384  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.370697 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5271: real time    0.6043
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4626.00       4588.73

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.8749: real time   18.0416


--------------------------------------- Iteration   2608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7919: real time    3.7923
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9177: real time    3.9486

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2705386E-01  (-0.5293690E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.2265716 magnetization 

  free energy =  -0.144474230801E+04  energy without entropy=  -0.144477841362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0722
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6557: real time    3.6560
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8232

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9631661E-02  (-0.1033359E-01)
 number of electron     895.9999957 magnetization 
 augmentation part      199.2243210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.3033  1.9767  1.9767  1.5950  1.5950  1.6214  1.6016  1.1297  1.0503  1.0503
  0.9716  0.9716  0.8894  0.8894  0.6507  0.6507  0.7524  0.6931  0.6931  0.5968
  0.5968  0.4924  0.4924  0.4488  0.4488  0.3452  0.3452  0.2904  0.2904  0.4965
  0.4718  0.3416  0.3558  0.4121  0.4121  0.3974  0.3974  0.4244  0.4008

  free energy =  -0.144475193967E+04  energy without entropy=  -0.144478808481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0633
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4222: real time    3.4226
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5572: real time    3.5829

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3434040E-03  (-0.5772439E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.2253914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2401  2.0613  1.8664  1.6974  1.6974  1.5417  1.3168  1.0160  1.0160  0.9502
  0.9502  0.8636  0.6368  0.6368  0.7310  0.7310  0.5953  0.5953  0.5979  0.4449
  0.4449  0.3639  0.3639  0.5321  0.4625  0.4625  0.2887  0.3323  0.3323  0.4308
  0.4308  0.3535  0.3535  0.3940  0.3940

  free energy =  -0.144475228308E+04  energy without entropy=  -0.144478829823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2608(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1082
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3616: real time    2.3622
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4702: real time    2.4982

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1390351E-04  (-0.6730323E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.2253914 magnetization 

  free energy =  -0.144475229698E+04  energy without entropy=  -0.144478835321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5671: real time    0.5672
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.40755-16929.04060-17448.03157  -268.29072  -378.46356  -278.58499
  Hartree  2544.83478  2785.61901  2356.71246  -211.37391  -323.49782  -195.66673
  E(xc)   -3982.65577 -3980.56576 -3980.84455     0.75149    -0.57190    -0.66845
  Local    2312.53097  1826.22668  2763.77148   476.62233   711.64240   466.98158
  n-local -2643.42986 -2643.42986 -2643.42986     0.00000     0.00000     0.00000
  augment  1409.91916  1409.91916  1409.91916     0.00000     0.00000     0.00000
  Kinetic 10457.59484 10454.15404 10458.37740    -0.64542    -5.99731     3.92411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.24491   -52.74880   -59.15696    -2.93624     3.11181    -4.01448
  in kB     -37.11260   -37.47054   -42.02263    -2.08578     2.21050    -2.85172
  external pressure =      -38.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -20.19 kB
  Total+kin.   -19.352     -18.339     -22.892      -2.697       6.717      -4.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.75229698 eV

  energy  without entropy=    -1444.78835321  energy(sigma->0) =    -1444.76431572
 
 d Force =-0.1668887E-01[-0.163E+00, 0.130E+00]  d Energy =-0.1708734E-01 0.398E-03
 d Force = 0.7484630E+01[ 0.510E+01, 0.987E+01]  d Ewald  = 0.7485277E+01-0.647E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.752297  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.353610 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5321: real time    0.6007
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36881.30 KBytes
  max/ min on nodes  :       4625.58       4589.44

    ORTHCH:  cpu time    0.2629: real time    0.2629
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7063: real time   15.9514


--------------------------------------- Iteration   2609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0267
     EDDAV:  cpu time    3.7622: real time    3.7625
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8881: real time    3.9217

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7311895E-01  (-0.4320513E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.2312778 magnetization 

  free energy =  -0.144467916412E+04  energy without entropy=  -0.144472193713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0589
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6643: real time    3.6645
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7920: real time    3.8172

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9118793E-02  (-0.9730871E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.2295401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.3158  1.9846  1.7571  1.7571  1.8087  1.5947  1.3241  1.0791  1.0791  0.9555
  0.9555  0.7873  0.7873  0.8685  0.8685  0.6781  0.6781  0.6277  0.5259  0.5259
  0.3555  0.3555  0.4090  0.4090  0.4628  0.4628  0.5059  0.5059  0.3052  0.3052
  0.4427  0.4124  0.4124  0.3812  0.3812  0.3625  0.3828

  free energy =  -0.144468828292E+04  energy without entropy=  -0.144473106523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0609
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3789: real time    3.3791
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5161: real time    3.5351

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3695787E-03  (-0.5135236E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.2300656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.3352  2.0126  1.8534  1.7753  1.7753  1.4855  1.4855  1.0850  1.0850  0.9592
  0.9592  0.8671  0.8671  0.8740  0.8037  0.6117  0.6117  0.6643  0.6643  0.6361
  0.3503  0.3503  0.4696  0.4696  0.4176  0.4176  0.3528  0.3528  0.2959  0.5001
  0.5001  0.3316  0.4388  0.4388  0.3591  0.4098  0.4098  0.3881

  free energy =  -0.144468865250E+04  energy without entropy=  -0.144473150918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2609(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0796
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2027: real time    2.2029
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2783: real time    2.3098

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2869910E-04  (-0.5487956E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.2300656 magnetization 

  free energy =  -0.144468868119E+04  energy without entropy=  -0.144473144790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5622: real time    0.5623
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0086: real time    0.0086
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.50343-16922.26570-17447.61791  -268.46920  -367.20037  -272.34619
  Hartree  2536.11788  2786.01896  2357.70775  -213.17243  -316.32267  -188.92615
  E(xc)   -3982.65476 -3980.78875 -3981.03694     0.74669    -0.63727    -0.47657
  Local    2335.15302  1819.73277  2762.39978   478.67504   693.86394   453.82758
  n-local -2643.45386 -2643.45386 -2643.45386     0.00000     0.00000     0.00000
  augment  1409.94215  1409.94215  1409.94215     0.00000     0.00000     0.00000
  Kinetic 10457.76843 10454.08859 10459.40731    -0.69089    -6.01463     4.01396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.26204   -52.35732   -58.28320    -2.91079     3.68900    -3.90737
  in kB     -37.12477   -37.19245   -41.40195    -2.06770     2.62051    -2.77563
  external pressure =      -38.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -19.91 kB
  Total+kin.   -19.550     -17.762     -22.417      -2.619       7.289      -4.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.68868119 eV

  energy  without entropy=    -1444.73144790  energy(sigma->0) =    -1444.70293676
 
 d Force =-0.6293625E-01[-0.210E+00, 0.838E-01]  d Energy =-0.6361578E-01 0.680E-03
 d Force = 0.6906585E+01[ 0.450E+01, 0.932E+01]  d Ewald  = 0.6907358E+01-0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.688681  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.289994 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5228: real time    0.6762
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4627.12       4588.73

    ORTHCH:  cpu time    0.2521: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4036: real time   15.7643


--------------------------------------- Iteration   2610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0653
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6946: real time    3.6949
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0624
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8243: real time    3.8541

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1198029E+00  (-0.5227555E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.2420346 magnetization 

  free energy =  -0.144456884964E+04  energy without entropy=  -0.144461894343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0598
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6186: real time    3.6189
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7585: real time    3.7764

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9877441E-02  (-0.1045919E-01)
 number of electron     895.9999991 magnetization 
 augmentation part      199.2382823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.2634  1.9870  1.9870  1.8840  1.5374  1.2729  1.2729  1.0291  1.0291  0.9652
  0.8168  0.8168  0.6928  0.6928  0.8205  0.6559  0.6559  0.4538  0.4538  0.5506
  0.5506  0.5528  0.4622  0.4622  0.3642  0.3642  0.3784  0.3784  0.2943  0.4052
  0.4052  0.3299  0.3555  0.3555  0.4020

  free energy =  -0.144457872708E+04  energy without entropy=  -0.144462887375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0612
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.3901: real time    3.3906
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5284: real time    3.5468

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3943889E-03  (-0.5447416E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      199.2387840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.2533  1.9803  1.9803  1.8468  1.6461  1.2809  1.2809  1.0566  1.0566  1.0222
  0.7719  0.7719  0.7941  0.7941  0.8088  0.6464  0.6464  0.4644  0.4644  0.5832
  0.5232  0.5232  0.3624  0.3624  0.5257  0.4624  0.4624  0.3842  0.3842  0.2960
  0.3991  0.3991  0.3310  0.3517  0.3517  0.4287

  free energy =  -0.144457912147E+04  energy without entropy=  -0.144462922397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2610(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0647
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1962: real time    2.1967
       DOS:  cpu time    0.0018: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.2660: real time    2.2895

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2332114E-04  (-0.5706370E-04)
 number of electron     895.9999991 magnetization 
 augmentation part      199.2387840 magnetization 

  free energy =  -0.144457914479E+04  energy without entropy=  -0.144462928417E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5597: real time    0.5603
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.07566-16916.79996-17445.74143  -267.54095  -357.39252  -265.85014
  Hartree  2527.83011  2785.63000  2359.71422  -214.19322  -309.94993  -182.04540
  E(xc)   -3982.69532 -3981.07842 -3981.29930     0.75366    -0.72488    -0.27182
  Local    2357.04415  1815.44961  2758.80620   478.91887   678.26741   440.29001
  n-local -2643.78620 -2643.78620 -2643.78620     0.00000     0.00000     0.00000
  augment  1409.98437  1409.98437  1409.98437     0.00000     0.00000     0.00000
  Kinetic 10458.28849 10454.42336 10460.79563    -0.83442    -5.92114     4.03236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -52.04153   -51.80873   -57.15800    -2.89606     4.27894    -3.84499
  in kB     -36.96813   -36.80275   -40.60265    -2.05724     3.03958    -2.73132
  external pressure =      -38.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -19.47 kB
  Total+kin.   -19.596     -17.058     -21.762      -2.545       7.845      -3.786


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.57914479 eV

  energy  without entropy=    -1444.62928417  energy(sigma->0) =    -1444.59585791
 
 d Force =-0.1091209E+00[-0.256E+00, 0.375E-01]  d Energy =-0.1095364E+00 0.416E-03
 d Force = 0.6228924E+01[ 0.379E+01, 0.867E+01]  d Ewald  = 0.6229792E+01-0.868E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.579145  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.180457 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5251: real time    0.5894
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4628.53       4586.48

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3103: real time   15.5596


--------------------------------------- Iteration   2611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0785
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7700: real time    3.7704
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8959: real time    3.9395

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1646409E+00  (-0.5688510E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.2542708 magnetization 

  free energy =  -0.144441448052E+04  energy without entropy=  -0.144447174086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0747
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6340: real time    3.6343
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8028

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9797724E-02  (-0.1049313E-01)
 number of electron     896.0000009 magnetization 
 augmentation part      199.2524436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2467  2.0084  2.0084  1.8603  1.6117  1.3372  1.3372  1.1573  1.0370  1.0370
  0.9106  0.9106  0.7574  0.7574  0.6620  0.6620  0.6710  0.6710  0.5833  0.5833
  0.3770  0.3770  0.4844  0.4844  0.5753  0.3724  0.3724  0.3258  0.3258  0.3118
  0.4641  0.4641  0.3348  0.4359  0.4359  0.3762  0.3762  0.4351

  free energy =  -0.144442427824E+04  energy without entropy=  -0.144448147523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0590
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4865: real time    3.4868
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6151: real time    3.6406

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4067590E-03  (-0.5315692E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.2515274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.2460  2.0076  2.0076  1.8594  1.6191  1.3693  1.3693  1.1704  1.0165  1.0165
  0.8180  0.8180  0.9461  0.9461  0.6968  0.6968  0.7049  0.7049  0.5922  0.5922
  0.5055  0.5055  0.3824  0.3824  0.5539  0.3722  0.3722  0.4528  0.4528  0.4680
  0.4680  0.4063  0.4063  0.3293  0.3293  0.3122  0.3963  0.3963  0.3330

  free energy =  -0.144442468500E+04  energy without entropy=  -0.144448200922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2611(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0598
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2139: real time    2.2141
       DOS:  cpu time    0.0018: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    2.2853: real time    2.3072

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3265415E-04  (-0.4909995E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.2515274 magnetization 

  free energy =  -0.144442471766E+04  energy without entropy=  -0.144448201511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5543: real time    0.5545
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.90289-16912.81894-17442.33487  -265.67044  -349.26145  -259.18631
  Hartree  2520.07305  2784.35228  2362.75435  -214.56195  -304.71260  -174.96416
  E(xc)   -3982.78521 -3981.44215 -3981.63712     0.77922    -0.84079    -0.05623
  Local    2377.84563  1813.65330  2752.89001   477.67229   665.38916   426.38476
  n-local -2644.39695 -2644.39695 -2644.39695     0.00000     0.00000     0.00000
  augment  1410.02895  1410.02895  1410.02895     0.00000     0.00000     0.00000
  Kinetic 10459.11136 10455.13492 10462.49343    -1.09026    -5.68988     3.95076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.65753   -51.12005   -55.83368    -2.87114     4.88443    -3.87118
  in kB     -36.69535   -36.31355   -39.66191    -2.03954     3.46969    -2.74993
  external pressure =      -37.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -18.92 kB
  Total+kin.   -19.537     -16.249     -20.961      -2.459       8.384      -3.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.42471766 eV

  energy  without entropy=    -1444.48201511  energy(sigma->0) =    -1444.44381681
 
 d Force =-0.1543429E+00[-0.300E+00,-0.834E-02]  d Energy =-0.1544271E+00 0.843E-04
 d Force = 0.5438809E+01[ 0.297E+01, 0.791E+01]  d Ewald  = 0.5439716E+01-0.906E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.424718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1405.026030 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5243: real time    0.6189
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4629.66       4577.20

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5021: real time   15.8821


--------------------------------------- Iteration   2612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0606
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7796: real time    3.7800
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9058: real time    3.9304

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2078154E+00  (-0.5105379E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.2704633 magnetization 

  free energy =  -0.144421686959E+04  energy without entropy=  -0.144428056433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0586
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6436: real time    3.6442
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.7970

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8744941E-02  (-0.9398253E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.2641386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  2.3377  1.9374  1.9374  1.9563  1.4378  1.4378  1.3818  1.1758  1.1758  0.8467
  0.8467  0.8581  0.8581  0.6845  0.6845  0.7201  0.5886  0.5886  0.4481  0.4481
  0.5889  0.5889  0.5725  0.5725  0.3094  0.3094  0.3893  0.3893  0.4075  0.4075
  0.3116  0.4271  0.4271  0.3711  0.3711  0.3572

  free energy =  -0.144422561453E+04  energy without entropy=  -0.144428929137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0614
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4679: real time    3.4681
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5979: real time    3.6252

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3701436E-03  (-0.5070594E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.2650512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.3366  1.9555  1.9555  1.9496  1.5749  1.3138  1.3138  1.3214  1.3214  0.8521
  0.8521  0.9066  0.9066  0.7058  0.7058  0.7350  0.5854  0.5854  0.4478  0.4478
  0.6017  0.5658  0.5658  0.3142  0.3142  0.4096  0.4096  0.5097  0.2857  0.4641
  0.4641  0.4049  0.4049  0.3317  0.3604  0.3604  0.3896

  free energy =  -0.144422598468E+04  energy without entropy=  -0.144428970360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2612(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0738
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1900: real time    2.1902
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2575: real time    2.2915

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1987193E-04  (-0.5329399E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.2650512 magnetization 

  free energy =  -0.144422600455E+04  energy without entropy=  -0.144428967925E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.2059: real time    0.2059
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.75979-16910.48284-17437.34104  -263.04803  -342.99461  -252.43689
  Hartree  2512.92365  2782.16219  2367.06305  -214.40672  -300.55624  -167.93645
  E(xc)   -3982.94752 -3981.89512 -3982.06169     0.82423    -0.99018     0.16229
  Local    2397.21313  1814.45145  2744.28070   475.22481   655.33867   412.44178
  n-local -2645.22631 -2645.22631 -2645.22631     0.00000     0.00000     0.00000
  augment  1410.02718  1410.02718  1410.02718     0.00000     0.00000     0.00000
  Kinetic 10460.22392 10456.17083 10464.43053    -1.45602    -5.30062     3.76649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.17722   -50.42411   -54.45906    -2.86174     5.49703    -4.00277
  in kB     -36.35416   -35.81918   -38.68544    -2.03286     3.90486    -2.84340
  external pressure =      -36.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -18.32 kB
  Total+kin.   -19.417     -15.435     -20.114      -2.377       8.900      -3.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1444.22600455 eV

  energy  without entropy=    -1444.28967925  energy(sigma->0) =    -1444.24722945
 
 d Force =-0.1984694E+00[-0.344E+00,-0.528E-01]  d Energy =-0.1987131E+00 0.244E-03
 d Force = 0.4525990E+01[ 0.202E+01, 0.703E+01]  d Ewald  = 0.4526899E+01-0.909E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1623


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1444.226005  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1404.827317 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5287: real time    0.7014
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4631.91       4577.48

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4749: real time   15.8927


--------------------------------------- Iteration   2613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0598
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7368: real time    3.7371
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8627: real time    3.8870

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2516591E+00  (-0.5015332E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.2817205 magnetization 

  free energy =  -0.144397432553E+04  energy without entropy=  -0.144404300379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6494: real time    3.6497
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8044

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8461166E-02  (-0.9130833E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.2808050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.3538  1.9731  1.9731  1.9753  1.4659  1.4659  1.3260  1.3260  1.3195  1.1132
  1.1132  0.8757  0.8757  0.7633  0.7633  0.5397  0.5397  0.6879  0.5959  0.5959
  0.6300  0.4452  0.4452  0.5883  0.5191  0.5191  0.3253  0.3253  0.4744  0.3888
  0.3888  0.4073  0.4073  0.3240  0.3240  0.3326  0.3784  0.3784  0.4179

  free energy =  -0.144398278670E+04  energy without entropy=  -0.144405143674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0601
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3868: real time    3.3871
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5151: real time    3.5412

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3426985E-03  (-0.4911773E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.2811099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.3564  1.8184  1.8184  1.8904  1.7598  1.6341  1.3675  1.3675  1.0299  0.8668
  0.8668  0.7437  0.7437  0.6726  0.6726  0.6192  0.6192  0.6520  0.3977  0.3977
  0.5195  0.5195  0.2478  0.5058  0.5058  0.3194  0.3194  0.3963  0.3963  0.3946
  0.3946  0.4250  0.4250  0.4170  0.3592

  free energy =  -0.144398312940E+04  energy without entropy=  -0.144405182089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2613(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2371: real time    2.2373
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3076: real time    2.3264

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2437463E-04  (-0.5371557E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.2811099 magnetization 

  free energy =  -0.144398315377E+04  energy without entropy=  -0.144405185486E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5629: real time    0.5630
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.41799-16909.93463-17430.71592  -259.87878  -338.74114  -245.67818
  Hartree  2506.75548  2778.72784  2372.45430  -213.66174  -297.70536  -160.93480
  E(xc)   -3983.17076 -3982.41930 -3982.55954     0.88609    -1.17043     0.38275
  Local    2414.57710  1818.40346  2733.17294   471.67148   648.47028   398.51425
  n-local -2646.27940 -2646.27940 -2646.27940     0.00000     0.00000     0.00000
  augment  1410.02100  1410.02100  1410.02100     0.00000     0.00000     0.00000
  Kinetic 10461.62748 10457.54904 10466.62684    -1.88490    -4.76243     3.49214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.51856   -49.56347   -52.91126    -2.86785     6.09093    -4.22384
  in kB     -35.88627   -35.20782   -37.58595    -2.03720     4.32674    -3.00044
  external pressure =      -36.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -17.61 kB
  Total+kin.   -19.171     -14.514     -19.133      -2.300       9.373      -3.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.98315377 eV

  energy  without entropy=    -1444.05185486  energy(sigma->0) =    -1444.00605413
 
 d Force =-0.2424177E+00[-0.388E+00,-0.965E-01]  d Energy =-0.2428508E+00 0.433E-03
 d Force = 0.3484498E+01[ 0.949E+00, 0.602E+01]  d Ewald  = 0.3485340E+01-0.842E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.983154  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1404.584466 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5228: real time    0.5875
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4634.44       4575.38

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4121: real time   15.6270


--------------------------------------- Iteration   2614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0645
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7454: real time    3.7457
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.9006

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2957365E+00  (-0.4778479E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.3037180 magnetization 

  free energy =  -0.144368739292E+04  energy without entropy=  -0.144375896266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0643
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6389: real time    3.6393
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7773: real time    3.7973

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7925892E-02  (-0.8554860E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.3010456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8191
  2.3596  1.8045  1.8045  1.8876  1.8876  1.6820  1.5079  1.5079  0.9471  0.9471
  0.7480  0.7480  0.8298  0.8137  0.8137  0.6862  0.6862  0.5365  0.5365  0.6121
  0.4005  0.4005  0.5377  0.5377  0.2783  0.4507  0.4507  0.4158  0.4158  0.3188
  0.3188  0.4017  0.4017  0.4212  0.4212  0.4010  0.3874

  free energy =  -0.144369531881E+04  energy without entropy=  -0.144376696950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4422: real time    3.4426
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5786: real time    3.6009

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3214909E-03  (-0.4559804E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.3017909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.3616  1.9977  1.8025  1.8025  1.8986  1.6582  1.5041  1.5041  0.9755  0.9755
  0.9666  0.9666  0.7602  0.7602  0.6934  0.6934  0.7083  0.5359  0.5359  0.3835
  0.3835  0.5915  0.5915  0.4752  0.4752  0.2727  0.4764  0.4764  0.5012  0.4071
  0.4071  0.3265  0.3265  0.3993  0.3993  0.4113  0.3844  0.3868

  free energy =  -0.144369564030E+04  energy without entropy=  -0.144376726056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2614(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0606
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1758: real time    2.1761
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2426: real time    2.2640

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.5048132E-05  (-0.4624614E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.3017909 magnetization 

  free energy =  -0.144369564535E+04  energy without entropy=  -0.144376732045E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.65225-16911.30150-17422.43111  -256.37293  -336.60879  -238.98134
  Hartree  2501.33002  2774.22411  2379.15241  -212.51693  -295.82622  -154.13520
  E(xc)   -3983.44875 -3983.00153 -3983.11815     0.96632    -1.37848     0.60467
  Local    2429.99679  1825.50499  2719.34071   467.36922   644.54891   384.85437
  n-local -2647.54446 -2647.54446 -2647.54446     0.00000     0.00000     0.00000
  augment  1410.02945  1410.02945  1410.02945     0.00000     0.00000     0.00000
  Kinetic 10463.32803 10459.30430 10469.08694    -2.36552    -4.06782     3.13839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.59264   -48.41613   -51.11569    -2.91983     6.66760    -4.51911
  in kB     -35.22854   -34.39279   -36.31045    -2.07412     4.73638    -3.21019
  external pressure =      -35.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -16.70 kB
  Total+kin.   -18.731     -13.408     -17.962      -2.248       9.801      -3.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.69564535 eV

  energy  without entropy=    -1443.76732045  energy(sigma->0) =    -1443.71953705
 
 d Force =-0.2870492E+00[-0.433E+00,-0.141E+00]  d Energy =-0.2875084E+00 0.459E-03
 d Force = 0.2315452E+01[-0.252E+00, 0.488E+01]  d Ewald  = 0.2316217E+01-0.765E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.695645  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1404.296958 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5270: real time    0.5933
    FEWALD:  cpu time    0.0083: real time    0.0131

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4634.58       4575.23

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4157: real time   15.6997


--------------------------------------- Iteration   2615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0821
    SETDIJ:  cpu time    0.0257: real time    0.0262
     EDDAV:  cpu time    3.7674: real time    3.7677
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8957: real time    3.9407

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3418019E+00  (-0.5081815E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.3293802 magnetization 

  free energy =  -0.144335383836E+04  energy without entropy=  -0.144342567945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6532: real time    3.6537
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8001: real time    3.8213

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8506265E-02  (-0.9155119E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.3275251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.3422  1.9627  1.7163  1.6597  1.6597  1.4563  1.4563  1.0891  0.9972  0.9972
  0.9019  0.9019  0.7867  0.7867  0.7520  0.5750  0.5750  0.6011  0.6011  0.4670
  0.4670  0.4059  0.4059  0.5225  0.4395  0.4395  0.3749  0.3749  0.3167  0.3519
  0.3519  0.3579  0.4484  0.4238  0.4017

  free energy =  -0.144336234462E+04  energy without entropy=  -0.144343463429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0675
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4307: real time    3.4310
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5674: real time    3.5964

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3242575E-03  (-0.5140306E-03)
 number of electron     895.9999884 magnetization 
 augmentation part      199.3262955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  2.3484  1.9666  1.7359  1.7359  1.6463  1.4154  1.4154  1.1227  1.0465  1.0465
  0.8975  0.8975  0.7913  0.7913  0.8024  0.6018  0.6018  0.5970  0.5970  0.4631
  0.4631  0.4099  0.4099  0.5542  0.3518  0.3518  0.4548  0.4548  0.3232  0.3459
  0.3459  0.4549  0.4549  0.4302  0.4302  0.3949

  free energy =  -0.144336266888E+04  energy without entropy=  -0.144343459695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2615(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0742
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2606: real time    2.2608
       DOS:  cpu time    0.0019: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    2.3315: real time    2.3682

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3479418E-04  (-0.5631289E-04)
 number of electron     895.9999884 magnetization 
 augmentation part      199.3262955 magnetization 

  free energy =  -0.144336270367E+04  energy without entropy=  -0.144343470876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5489: real time    0.5491
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.24752-16914.69019-17412.47532  -252.73382  -336.66103  -232.41151
  Hartree  2497.18928  2768.61027  2387.09530  -211.05955  -295.55145  -147.47042
  E(xc)   -3983.78597 -3983.63954 -3983.72997     1.06343    -1.61383     0.81966
  Local    2442.67231  1835.88707  2702.80938   462.59176   644.31121   371.41167
  n-local -2649.00853 -2649.00853 -2649.00853     0.00000     0.00000     0.00000
  augment  1410.05812  1410.05812  1410.05812     0.00000     0.00000     0.00000
  Kinetic 10465.29843 10461.41095 10471.76055    -2.86935    -3.26008     2.73866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45536   -47.00334   -49.12195    -3.00753     7.22482    -4.91193
  in kB     -34.42066   -33.38921   -34.89418    -2.13642     5.13221    -3.48923
  external pressure =      -34.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -15.64 kB
  Total+kin.   -18.131     -12.139     -16.636      -2.215      10.183      -3.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.36270367 eV

  energy  without entropy=    -1443.43470876  energy(sigma->0) =    -1443.38670537
 
 d Force =-0.3327396E+00[-0.480E+00,-0.186E+00]  d Energy =-0.3329417E+00 0.202E-03
 d Force = 0.1027321E+01[-0.157E+01, 0.362E+01]  d Ewald  = 0.1027949E+01-0.628E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.362704  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.964016 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5305: real time    0.6290
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4636.27       4577.62

    ORTHCH:  cpu time    0.2644: real time    0.2644
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5502: real time   15.8858


--------------------------------------- Iteration   2616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0637
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7611: real time    3.7615
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8889: real time    3.9159

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3880474E+00  (-0.5007814E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.3569305 magnetization 

  free energy =  -0.144297462148E+04  energy without entropy=  -0.144304417137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0649
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6441: real time    3.6444
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7824: real time    3.8042

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8424231E-02  (-0.9185885E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.3523853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.3501  2.0501  1.7698  1.6812  1.6812  1.5316  1.5316  1.0595  1.0595  0.9545
  0.9545  0.8831  0.8831  0.7647  0.7647  0.6343  0.6343  0.7016  0.7016  0.4809
  0.4809  0.3956  0.3956  0.5481  0.5481  0.4878  0.4878  0.4362  0.4362  0.2891
  0.2862  0.3678  0.3678  0.4338  0.4338  0.3737  0.3737  0.3957

  free energy =  -0.144298304571E+04  energy without entropy=  -0.144305258420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4802: real time    3.4809
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6231: real time    3.6444

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3136415E-03  (-0.5189195E-03)
 number of electron     895.9999739 magnetization 
 augmentation part      199.3519686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.3402  2.0397  1.7689  1.7689  1.7751  1.5035  1.5035  1.1674  1.0281  1.0281
  0.9278  0.9278  0.8416  0.8416  0.8053  0.7218  0.7218  0.6348  0.6348  0.4802
  0.4802  0.4007  0.4007  0.5850  0.5850  0.4603  0.4603  0.2891  0.3542  0.3542
  0.4179  0.4179  0.4606  0.4606  0.3559  0.3559  0.4256  0.3971  0.3971

  free energy =  -0.144298335935E+04  energy without entropy=  -0.144305280415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2616(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.2006
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2195: real time    2.2384
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2833: real time    2.4654

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1629934E-04  (-0.5999030E-04)
 number of electron     895.9999739 magnetization 
 augmentation part      199.3519686 magnetization 

  free energy =  -0.144298337565E+04  energy without entropy=  -0.144305292411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.00452-16920.18465-17400.85795  -249.14516  -338.92167  -226.02409
  Hartree  2494.54509  2762.03735  2395.89450  -209.41974  -296.32935  -141.00004
  E(xc)   -3984.19590 -3984.34855 -3984.40964     1.17389    -1.87709     1.02444
  Local    2452.17691  1849.40392  2683.93018   457.59743   647.22474   358.29588
  n-local -2650.64665 -2650.64665 -2650.64665     0.00000     0.00000     0.00000
  augment  1410.05145  1410.05145  1410.05145     0.00000     0.00000     0.00000
  Kinetic 10467.50059 10463.86934 10474.61623    -3.36317    -2.36923     2.33077
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.20451   -45.44927   -47.05337    -3.15676     7.72739    -5.37303
  in kB     -33.53211   -32.28526   -33.42474    -2.24243     5.48922    -3.81678
  external pressure =      -33.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -14.49 kB
  Total+kin.   -17.435     -10.801     -15.240      -2.219      10.493      -3.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.98337565 eV

  energy  without entropy=    -1443.05292411  energy(sigma->0) =    -1443.00655847
 
 d Force =-0.3792337E+00[-0.527E+00,-0.232E+00]  d Energy =-0.3793280E+00 0.943E-04
 d Force =-0.3663879E+00[-0.299E+01, 0.226E+01]  d Ewald  =-0.3659504E+00-0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1382


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.983376  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.584688 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5376: real time    0.6178
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4639.08       4575.38

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5256: real time   15.9893


--------------------------------------- Iteration   2617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7995: real time    3.7998
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9259: real time    3.9611

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4362558E+00  (-0.5443836E-02)
 number of electron     895.9999681 magnetization 
 augmentation part      199.3834281 magnetization 

  free energy =  -0.144254710358E+04  energy without entropy=  -0.144261133295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0626
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6466: real time    3.6469
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7843: real time    3.8039

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9436598E-02  (-0.1007674E-01)
 number of electron     895.9999681 magnetization 
 augmentation part      199.3807791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8203
  2.1442  2.1266  2.0334  1.7751  1.5803  1.5803  1.2122  1.2122  1.1795  1.1250
  1.1250  0.8876  0.8876  0.7050  0.7050  0.5264  0.5264  0.4678  0.4678  0.5794
  0.5794  0.5097  0.5097  0.2376  0.2922  0.4277  0.4277  0.3680  0.3680  0.3698
  0.3698  0.4411  0.4411  0.4552  0.4552  0.4302

  free energy =  -0.144255654017E+04  energy without entropy=  -0.144262090815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0786
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.3618: real time    3.3632
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0070: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time    3.5049: real time    3.6273

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3172609E-03  (-0.5603560E-03)
 number of electron     895.9999681 magnetization 
 augmentation part      199.3808855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8181
  2.1365  2.1080  2.1080  1.7713  1.5773  1.5773  1.2407  1.2556  1.2556  1.1978
  1.1978  0.8451  0.8451  0.6803  0.6803  0.5279  0.5279  0.6026  0.6026  0.4705
  0.4705  0.2425  0.2923  0.5075  0.5075  0.4767  0.4767  0.4046  0.4046  0.3594
  0.3594  0.3739  0.3739  0.4532  0.4532  0.4532  0.4532

  free energy =  -0.144255685744E+04  energy without entropy=  -0.144262114994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2617(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2157: real time    0.3397
    SETDIJ:  cpu time    0.0252: real time    0.0501
     EDDAV:  cpu time    2.2937: real time    2.3069
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5362: real time    2.6131

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2902255E-04  (-0.6385202E-04)
 number of electron     895.9999681 magnetization 
 augmentation part      199.3808855 magnetization 

  free energy =  -0.144255688646E+04  energy without entropy=  -0.144262123989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.74980-16927.84295-17387.61361  -245.76277  -343.37237  -219.86309
  Hartree  2492.91561  2754.09182  2406.22917  -207.60841  -298.60748  -134.96629
  E(xc)   -3984.67851 -3985.11642 -3985.14674     1.29491    -2.16008     1.22091
  Local    2458.87919  1866.59222  2662.06087   452.52960   653.75818   345.81675
  n-local -2652.43380 -2652.43380 -2652.43380     0.00000     0.00000     0.00000
  augment  1410.04018  1410.04018  1410.04018     0.00000     0.00000     0.00000
  Kinetic 10469.90758 10466.68727 10477.63553    -3.79152    -1.45902     1.91904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.75103   -43.61316   -44.85987    -3.33819     8.15923    -5.87269
  in kB     -32.49962   -30.98097   -31.86658    -2.37131     5.79598    -4.17171
  external pressure =      -31.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -13.20 kB
  Total+kin.   -16.575      -9.299     -13.740      -2.241      10.721      -3.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.55688646 eV

  energy  without entropy=    -1442.62123989  energy(sigma->0) =    -1442.57833760
 
 d Force =-0.4264076E+00[-0.575E+00,-0.278E+00]  d Energy =-0.4264892E+00 0.816E-04
 d Force =-0.1840719E+01[-0.448E+01, 0.799E+00]  d Ewald  =-0.1840512E+01-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.556886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.158199 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5295: real time    0.6130
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4641.47       4571.72

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7475: real time   16.2597


--------------------------------------- Iteration   2618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0819
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7726: real time    3.7732
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time    3.8996: real time    4.0014

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4834971E+00  (-0.4991144E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.4145903 magnetization 

  free energy =  -0.144207336036E+04  energy without entropy=  -0.144213025827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1180
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    3.6339: real time    3.6345
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.8087

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9153112E-02  (-0.9798516E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.4091610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.0940  2.0940  2.0826  1.7889  1.6629  1.6629  1.3712  1.3712  1.1898  1.1898
  1.2034  0.8295  0.8295  0.7581  0.7581  0.6599  0.6599  0.5360  0.5360  0.5244
  0.5244  0.4279  0.4279  0.5616  0.2657  0.5022  0.5022  0.3070  0.4512  0.4512
  0.3493  0.3493  0.4598  0.4598  0.3966  0.3966  0.4470  0.3920  0.3920

  free energy =  -0.144208251347E+04  energy without entropy=  -0.144213949026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0810
    SETDIJ:  cpu time    0.0249: real time    0.0320
     EDDAV:  cpu time    3.4321: real time    3.4346
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5588: real time    3.6162

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3427776E-03  (-0.5196150E-03)
 number of electron     895.9999784 magnetization 
 augmentation part      199.4107970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8182
  2.0632  2.0632  1.8977  1.8977  1.5151  1.5151  1.3335  1.1793  1.1793  1.1517
  1.1517  0.7710  0.7710  0.6685  0.6685  0.5683  0.5683  0.5828  0.5828  0.4313
  0.4313  0.3883  0.3883  0.2862  0.2862  0.4521  0.4521  0.3956  0.3956  0.3640
  0.4027  0.4027  0.4336  0.5023  0.4954

  free energy =  -0.144208285625E+04  energy without entropy=  -0.144214001480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2618(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0606
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2745: real time    2.2747
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3371: real time    2.3637

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3487014E-04  (-0.6114540E-04)
 number of electron     895.9999784 magnetization 
 augmentation part      199.4107970 magnetization 

  free energy =  -0.144208289112E+04  energy without entropy=  -0.144213997693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0629: real time    0.0822
    FORHAR:  cpu time    0.0401: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0136
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.34430-16937.69139-17372.80195  -242.70685  -349.95603  -213.95878
  Hartree  2492.37921  2744.69685  2417.96780  -205.91459  -301.80573  -129.18246
  E(xc)   -3985.23641 -3985.93805 -3985.93646     1.42637    -2.46330     1.40000
  Local    2462.46801  1887.44837  2637.33026   447.75147   663.28764   333.78239
  n-local -2654.37300 -2654.37300 -2654.37300     0.00000     0.00000     0.00000
  augment  1410.00505  1410.00505  1410.00505     0.00000     0.00000     0.00000
  Kinetic 10472.54188 10469.88033 10480.79939    -4.13456    -0.55341     1.55950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.19104   -41.60331   -42.64040    -3.57817     8.50916    -6.39934
  in kB     -31.39147   -29.55325   -30.28996    -2.54179     6.04455    -4.54582
  external pressure =      -30.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =    -11.84 kB
  Total+kin.   -15.616      -7.714     -12.205      -2.300      10.856      -3.627


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.08289112 eV

  energy  without entropy=    -1442.13997693  energy(sigma->0) =    -1442.10191972
 
 d Force =-0.4738696E+00[-0.623E+00,-0.325E+00]  d Energy =-0.4739953E+00 0.126E-03
 d Force =-0.3368327E+01[-0.602E+01,-0.718E+00]  d Ewald  =-0.3368378E+01 0.509E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.3047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.082891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.684204 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5342: real time    0.7534
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4644.00       4572.84

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5026: real time   16.2484


--------------------------------------- Iteration   2619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1309
    SETDIJ:  cpu time    0.0254: real time    0.0283
     EDDAV:  cpu time    3.7657: real time    3.7661
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8920: real time    3.9891

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5311050E+00  (-0.5627897E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.4436393 magnetization 

  free energy =  -0.144155175126E+04  energy without entropy=  -0.144160085547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0775
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6351: real time    3.6354
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7737: real time    3.8071

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9543961E-02  (-0.1021082E-01)
 number of electron     895.9999883 magnetization 
 augmentation part      199.4434052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.1145  2.1145  1.9070  1.9070  1.4100  1.4100  1.4747  1.2077  1.2077  1.1965
  1.1965  0.8293  0.8293  0.5574  0.5574  0.7414  0.7414  0.6053  0.6053  0.4433
  0.4433  0.5204  0.5204  0.5386  0.5386  0.3561  0.3561  0.2970  0.2970  0.3776
  0.3776  0.4548  0.4548  0.4037  0.4037  0.3986  0.3986

  free energy =  -0.144156129522E+04  energy without entropy=  -0.144161039382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0610
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4556: real time    3.4560
       DOS:  cpu time    0.0020: real time    0.0044
    CHARGE:  cpu time    0.0589: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5934: real time    3.6148

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3798018E-03  (-0.5884909E-03)
 number of electron     895.9999883 magnetization 
 augmentation part      199.4445070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.1275  2.1275  1.9370  1.9370  1.5911  1.4048  1.4048  1.2008  1.2008  1.2015
  1.2015  0.9276  0.9276  0.5800  0.5800  0.7455  0.7455  0.6308  0.6308  0.4732
  0.4732  0.5077  0.5077  0.3554  0.3554  0.2964  0.2964  0.5116  0.3770  0.3770
  0.4548  0.4548  0.3847  0.3847  0.4483  0.4001  0.4227  0.4227

  free energy =  -0.144156167502E+04  energy without entropy=  -0.144161092454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2619(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0826
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3289: real time    2.3291
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3984: real time    2.4394

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.7548522E-05  (-0.7091595E-04)
 number of electron     895.9999883 magnetization 
 augmentation part      199.4445070 magnetization 

  free energy =  -0.144156168257E+04  energy without entropy=  -0.144161086283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0634: real time    0.0838
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.69256-16949.71922-17356.51049  -240.05736  -358.57841  -208.32462
  Hartree  2493.20218  2734.42218  2431.07956  -203.98338  -306.36399  -123.72066
  E(xc)   -3985.85876 -3986.79122 -3986.75574     1.56227    -2.77537     1.56780
  Local    2462.71119  1911.48137  2609.98740   442.97698   676.20201   322.31872
  n-local -2656.49170 -2656.49170 -2656.49170     0.00000     0.00000     0.00000
  augment  1409.98498  1409.98498  1409.98498     0.00000     0.00000     0.00000
  Kinetic 10475.39208 10473.37707 10484.05601    -4.35701     0.27794     1.24345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.38406   -39.36802   -40.28146    -3.85850     8.76219    -6.91532
  in kB     -30.10786   -27.96539   -28.61427    -2.74092     6.22429    -4.91235
  external pressure =      -28.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =    -10.34 kB
  Total+kin.   -14.453      -6.011     -10.555      -2.385      10.890      -3.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.56168257 eV

  energy  without entropy=    -1441.61086283  energy(sigma->0) =    -1441.57807599
 
 d Force =-0.5211200E+00[-0.672E+00,-0.371E+00]  d Energy =-0.5212085E+00 0.886E-04
 d Force =-0.4915521E+01[-0.757E+01,-0.226E+01]  d Ewald  =-0.4915835E+01 0.314E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.3281


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0067
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0792

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.561683  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.162995 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5346: real time    0.7705
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4650.47       4571.58

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6002: real time   16.4220


--------------------------------------- Iteration   2620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0602
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7164: real time    3.7274
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8428: real time    3.8773

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5771085E+00  (-0.5858758E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.4827361 magnetization 

  free energy =  -0.144098456653E+04  energy without entropy=  -0.144102638945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0634
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    3.6461: real time    3.6465
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7785: real time    3.8044

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9571512E-02  (-0.1015536E-01)
 number of electron     895.9999966 magnetization 
 augmentation part      199.4781900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2481  2.0519  1.7920  1.7920  1.4586  1.4586  1.3417  1.3417  1.0548  1.0548
  0.7289  0.7289  0.9010  0.7440  0.7440  0.4168  0.4168  0.5590  0.5590  0.6713
  0.3567  0.3567  0.2411  0.4569  0.4569  0.3144  0.3144  0.4979  0.3798  0.3798
  0.4287  0.4287  0.3661  0.4311  0.4311

  free energy =  -0.144099413804E+04  energy without entropy=  -0.144103597260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0587
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4101: real time    3.4104
       DOS:  cpu time    0.0018: real time    0.0123
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5456: real time    3.5731

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4353258E-03  (-0.5392236E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.4792108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2116  2.0392  1.8058  1.7212  1.7212  1.4903  1.3454  1.3454  1.0528  1.0528
  0.8138  0.8138  0.9002  0.7209  0.7209  0.5893  0.5893  0.4296  0.4296  0.6371
  0.2380  0.3591  0.3591  0.4475  0.4475  0.5221  0.3150  0.3150  0.4601  0.4601
  0.3619  0.3619  0.4199  0.4199  0.4098  0.4098

  free energy =  -0.144099457337E+04  energy without entropy=  -0.144103646028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2620(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0634
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2491: real time    2.2495
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3195: real time    2.3404

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1770198E-04  (-0.5606526E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.4792108 magnetization 

  free energy =  -0.144099459107E+04  energy without entropy=  -0.144103646131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0635: real time    0.0704
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.74927-16963.87517-17338.85362  -237.85059  -369.10915  -202.95698
  Hartree  2495.36656  2723.24544  2445.05631  -202.15648  -311.94395  -118.55195
  E(xc)   -3986.54700 -3987.67673 -3987.60663     1.70081    -3.09356     1.71879
  Local    2459.45859  1938.50202  2580.49865   438.57183   692.03062   311.37031
  n-local -2658.68915 -2658.68915 -2658.68915     0.00000     0.00000     0.00000
  augment  1409.94702  1409.94702  1409.94702     0.00000     0.00000     0.00000
  Kinetic 10478.40879 10477.15151 10487.36187    -4.42855     1.00255     0.99471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.43595   -37.02654   -37.91705    -4.16298     8.88652    -7.42511
  in kB     -28.72401   -26.30211   -26.93468    -2.95721     6.31261    -5.27449
  external pressure =      -27.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     -8.78 kB
  Total+kin.   -13.161      -4.277      -8.888      -2.487      10.799      -3.965


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.99459107 eV

  energy  without entropy=    -1441.03646131  energy(sigma->0) =    -1441.00854782
 
 d Force =-0.5669132E+00[-0.718E+00,-0.416E+00]  d Energy =-0.5670915E+00 0.178E-03
 d Force =-0.6443260E+01[-0.909E+01,-0.380E+01]  d Ewald  =-0.6443893E+01 0.634E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1577


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0072
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0464

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.994591  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.595904 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5245: real time    0.7332
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4649.20       4571.58

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4177: real time   15.9514


--------------------------------------- Iteration   2621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1258
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7534: real time    3.7538
       DOS:  cpu time    0.0022: real time    0.0764
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8796: real time    4.0441

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6192262E+00  (-0.5488477E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.5176580 magnetization 

  free energy =  -0.144037534716E+04  energy without entropy=  -0.144041146902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.1440
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6589: real time    3.6593
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7966: real time    3.8976

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9308887E-02  (-0.9955806E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.5185010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.2925  2.0800  1.7759  1.7759  1.6372  1.6372  1.3831  1.3831  1.1231  0.9169
  0.9169  0.9365  0.9365  0.6353  0.6353  0.8330  0.3993  0.3993  0.4865  0.4865
  0.6359  0.6359  0.6472  0.3293  0.3293  0.2945  0.2945  0.3855  0.3855  0.5178
  0.3132  0.4835  0.4338  0.4338  0.3855  0.3855  0.4186  0.4186

  free energy =  -0.144038465605E+04  energy without entropy=  -0.144042088036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0619
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3793: real time    3.3796
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5098: real time    3.5374

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4317889E-03  (-0.5441722E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.5176550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2916  2.0870  1.7759  1.7759  1.6766  1.6766  1.4102  1.4102  1.1275  0.9082
  0.9082  0.9479  0.9479  0.8404  0.6816  0.6816  0.4124  0.4124  0.5511  0.5511
  0.6258  0.6258  0.4950  0.4950  0.5316  0.5316  0.5111  0.3835  0.3835  0.3204
  0.3204  0.2892  0.3660  0.3660  0.3123  0.4175  0.4175  0.3609  0.3609

  free energy =  -0.144038508784E+04  energy without entropy=  -0.144042154412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2621(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0602
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3274: real time    2.3276
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3985: real time    2.4154

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4055944E-04  (-0.6019205E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.5176550 magnetization 

  free energy =  -0.144038512840E+04  energy without entropy=  -0.144042150551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.52646-16980.06299-17319.97512  -236.07852  -381.38435  -197.83223
  Hartree  2499.11215  2710.74717  2459.90333  -200.48659  -318.59484  -113.69575
  E(xc)   -3987.29006 -3988.56655 -3988.46807     1.84421    -3.41382     1.85339
  Local    2452.51071  1968.94092  2549.08432   434.62129   710.71083   300.96722
  n-local -2660.98764 -2660.98764 -2660.98764     0.00000     0.00000     0.00000
  augment  1409.93656  1409.93656  1409.93656     0.00000     0.00000     0.00000
  Kinetic 10481.63927 10481.13310 10490.70057    -4.35726     1.59475     0.82551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.23693   -34.49090   -35.43752    -4.45687     8.91258    -7.88186
  in kB     -27.16192   -24.50089   -25.17333    -3.16597     6.33113    -5.59895
  external pressure =      -25.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =     -7.08 kB
  Total+kin.   -11.658      -2.447      -7.126      -2.585      10.607      -4.128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.38512840 eV

  energy  without entropy=    -1440.42150551  energy(sigma->0) =    -1440.39725410
 
 d Force =-0.6092144E+00[-0.760E+00,-0.458E+00]  d Energy =-0.6094627E+00 0.248E-03
 d Force =-0.7912565E+01[-0.105E+02,-0.528E+01]  d Ewald  =-0.7913492E+01 0.927E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0078
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.385128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.986441 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5245: real time    0.5900
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4649.77       4571.02

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5157: real time   15.9608


--------------------------------------- Iteration   2622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0705
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7592: real time    3.7601
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8857: real time    3.9196

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6583276E+00  (-0.6311277E-02)
 number of electron     896.0000083 magnetization 
 augmentation part      199.5591193 magnetization 

  free energy =  -0.143972676027E+04  energy without entropy=  -0.143976009512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6648: real time    3.6651
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7932: real time    3.8195

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1123752E-01  (-0.1189011E-01)
 number of electron     896.0000083 magnetization 
 augmentation part      199.5575164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.3070  1.9956  1.9956  1.6844  1.6844  1.5261  1.1393  1.1393  1.0035  1.0035
  0.9388  0.7373  0.7373  0.7925  0.7925  0.4620  0.4620  0.6153  0.6153  0.5385
  0.5385  0.2377  0.2377  0.4590  0.4590  0.4730  0.4730  0.3893  0.3893  0.3180
  0.3180  0.4204  0.4204  0.3840  0.3840  0.3992

  free energy =  -0.143973799779E+04  energy without entropy=  -0.143977133534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.0835
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3704: real time    3.3708
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5247: real time    3.5485

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4745014E-03  (-0.6395259E-03)
 number of electron     896.0000083 magnetization 
 augmentation part      199.5574398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2949  1.9501  1.9501  1.7233  1.7233  1.4683  0.9831  0.9831  1.0609  1.0422
  1.0422  0.8593  0.8593  0.6874  0.6874  0.7944  0.7468  0.4672  0.4672  0.2592
  0.2592  0.5116  0.5116  0.5358  0.4587  0.4587  0.3066  0.3874  0.3874  0.3700
  0.3700  0.4577  0.4577  0.3849  0.3849  0.4147  0.3998

  free energy =  -0.143973847229E+04  energy without entropy=  -0.143977188982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2622(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0630
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3794: real time    2.3797
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4509: real time    2.4702

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5795484E-04  (-0.7842345E-04)
 number of electron     896.0000083 magnetization 
 augmentation part      199.5574398 magnetization 

  free energy =  -0.143973853025E+04  energy without entropy=  -0.143977188223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.09515-16998.14282-17300.04321  -234.69245  -395.20938  -192.91041
  Hartree  2503.82704  2697.53597  2476.05138  -198.81988  -326.12867  -109.23043
  E(xc)   -3988.09394 -3989.45585 -3989.33763     1.98715    -3.72870     1.97127
  Local    2442.55999  2001.99915  2515.45701   430.92127   731.84508   291.17305
  n-local -2663.32267 -2663.32267 -2663.32267     0.00000     0.00000     0.00000
  augment  1409.92996  1409.92996  1409.92996     0.00000     0.00000     0.00000
  Kinetic 10485.03865 10485.19667 10493.97378    -4.13631     2.02727     0.73829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.78759   -31.89107   -32.92285    -4.74022     8.80559    -8.25824
  in kB     -25.42201   -22.65408   -23.38702    -3.36725     6.25512    -5.86631
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =     -5.30 kB
  Total+kin.    -9.946      -0.610      -5.329      -2.680      10.289      -4.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.73853025 eV

  energy  without entropy=    -1439.77188223  energy(sigma->0) =    -1439.74964757
 
 d Force =-0.6463736E+00[-0.797E+00,-0.496E+00]  d Energy =-0.6465981E+00 0.225E-03
 d Force =-0.9282215E+01[-0.119E+02,-0.668E+01]  d Ewald  =-0.9283433E+01 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0083
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.738530  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.339843 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5313: real time    0.6128
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4648.78       4572.00

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6000: real time   15.9129


--------------------------------------- Iteration   2623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0808
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.8066: real time    3.8070
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9321: real time    3.9775

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6875709E+00  (-0.5981440E-02)
 number of electron     896.0000023 magnetization 
 augmentation part      199.5984692 magnetization 

  free energy =  -0.143905090139E+04  energy without entropy=  -0.143908353552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4735: real time    0.6641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6422: real time    3.6426
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    4.2103: real time    4.4018

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1043387E-01  (-0.1104664E-01)
 number of electron     896.0000023 magnetization 
 augmentation part      199.5960804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.3276  1.9799  1.9799  1.7904  1.7904  1.3726  1.3726  1.0005  1.0005  1.0533
  1.0533  1.0692  0.8691  0.8691  0.7208  0.7208  0.7209  0.4528  0.4528  0.5368
  0.5368  0.2669  0.3126  0.3126  0.3720  0.3720  0.5323  0.5323  0.5336  0.4099
  0.4099  0.4528  0.4528  0.3340  0.4771  0.4052  0.4052  0.4377  0.3966

  free energy =  -0.143906133526E+04  energy without entropy=  -0.143909408131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0603
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4399: real time    3.4402
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5699: real time    3.5953

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4528130E-03  (-0.6328655E-03)
 number of electron     896.0000023 magnetization 
 augmentation part      199.5968008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.3895  2.0471  2.0471  1.6940  1.6940  1.2465  1.2465  1.0471  1.0471  1.1380
  1.0264  0.7489  0.7489  0.7560  0.6295  0.6295  0.7061  0.4759  0.4759  0.5098
  0.5098  0.4625  0.4625  0.2518  0.3648  0.3648  0.4534  0.4534  0.3998  0.3998
  0.3285  0.3285  0.3814  0.3814  0.4024

  free energy =  -0.143906178807E+04  energy without entropy=  -0.143909460582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2623(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0647
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    2.4239: real time    2.4241
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4854: real time    2.5165

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2890121E-04  (-0.8538376E-04)
 number of electron     896.0000023 magnetization 
 augmentation part      199.5968008 magnetization 

  free energy =  -0.143906181697E+04  energy without entropy=  -0.143909462852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0379: real time    0.0380
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.58968-17017.92905-17279.24774  -233.60614  -410.36011  -188.13673
  Hartree  2509.73956  2683.52858  2492.70025  -197.28991  -334.44717  -105.23215
  E(xc)   -3988.94823 -3990.34330 -3990.21465     2.12916    -4.03619     2.07077
  Local    2429.46109  2037.51230  2480.53404   427.57322   755.14077   282.02962
  n-local -2665.68256 -2665.68256 -2665.68256     0.00000     0.00000     0.00000
  augment  1409.90428  1409.90428  1409.90428     0.00000     0.00000     0.00000
  Kinetic 10488.58215 10489.28836 10497.13912    -3.78531     2.29375     0.73528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.16486   -29.35286   -30.49874    -4.97898     8.59104    -8.53321
  in kB     -23.55893   -20.85105   -21.66503    -3.53686     6.10271    -6.06163
  external pressure =      -22.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.52 kB
  total pressure  =     -3.51 kB
  Total+kin.    -8.079       1.146      -3.587      -2.752       9.866      -4.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.06181697 eV

  energy  without entropy=    -1439.09462852  energy(sigma->0) =    -1439.07275416
 
 d Force =-0.6766328E+00[-0.826E+00,-0.527E+00]  d Energy =-0.6767133E+00 0.805E-04
 d Force =-0.1051258E+02[-0.131E+02,-0.795E+01]  d Ewald  =-0.1051409E+02 0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0087
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.061817  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.663130 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5383: real time    0.6089
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4651.59       4574.25

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   16.2475: real time   16.6862


--------------------------------------- Iteration   2624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0691
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7307: real time    3.7310
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8588: real time    3.8905

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7076248E+00  (-0.5517635E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6372820 magnetization 

  free energy =  -0.143835416322E+04  energy without entropy=  -0.143838822637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0715
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6512: real time    3.6516
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8178

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9313857E-02  (-0.1003144E-01)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6358025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.3579  2.0073  2.0073  1.7711  1.7711  1.3885  1.3885  1.0622  1.0622  1.0315
  1.0315  0.8927  0.8927  0.8292  0.6465  0.6465  0.4481  0.4481  0.6964  0.5227
  0.5227  0.3641  0.3641  0.4625  0.4625  0.2519  0.5031  0.5031  0.3164  0.4370
  0.4370  0.3739  0.3739  0.3550  0.4093  0.3875  0.3875

  free energy =  -0.143836347708E+04  energy without entropy=  -0.143839757772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0746
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4390: real time    3.4393
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5688: real time    3.6099

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3600909E-03  (-0.5691489E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6364161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.2989  2.0962  2.0962  1.7578  1.7578  1.4697  1.4697  1.0585  1.0585  0.9937
  0.9937  1.0408  1.0408  0.7939  0.7528  0.6516  0.6516  0.4458  0.4458  0.4216
  0.4216  0.5075  0.5075  0.2730  0.3061  0.3061  0.3691  0.3691  0.5081  0.5081
  0.4448  0.4448  0.4941  0.3938  0.4013  0.4013  0.4214  0.4214

  free energy =  -0.143836383717E+04  energy without entropy=  -0.143839793700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2624(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0668
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2620: real time    2.2623
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3299: real time    2.3562

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3377500E-04  (-0.6641148E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6364161 magnetization 

  free energy =  -0.143836387095E+04  energy without entropy=  -0.143839802701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.20563-17039.19457-17257.79677  -232.69956  -426.58743  -183.44571
  Hartree  2516.91080  2668.87317  2509.81868  -195.82983  -343.13635  -101.36548
  E(xc)   -3989.84726 -3991.21634 -3991.08227     2.27054    -4.33430     2.15158
  Local    2413.20114  2075.02866  2444.50327   424.42704   779.90088   273.13929
  n-local -2668.00263 -2668.00263 -2668.00263     0.00000     0.00000     0.00000
  augment  1409.86397  1409.86397  1409.86397     0.00000     0.00000     0.00000
  Kinetic 10492.29922 10493.42028 10500.15239    -3.35322     2.41685     0.77969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.41187   -26.85895   -28.17483    -5.18503     8.25965    -8.74063
  in kB     -21.60332   -19.07947   -20.01422    -3.68323     5.86731    -6.20898
  external pressure =      -20.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =     -1.72 kB
  Total+kin.    -6.090       2.841      -1.910      -2.814       9.333      -4.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.36387095 eV

  energy  without entropy=    -1438.39802701  energy(sigma->0) =    -1438.37525630
 
 d Force =-0.6977263E+00[-0.845E+00,-0.550E+00]  d Energy =-0.6979460E+00 0.220E-03
 d Force =-0.1156785E+02[-0.141E+02,-0.905E+01]  d Ewald  =-0.1156956E+02 0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0089
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.363871  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.965184 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5327: real time    0.6085
    FEWALD:  cpu time    0.0087: real time    0.0775

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4650.33       4574.67

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.4701: real time   15.8996


--------------------------------------- Iteration   2625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1331
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7389: real time    3.7392
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8646: real time    3.9623

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7195267E+00  (-0.6539764E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6749537 magnetization 

  free energy =  -0.143764431043E+04  energy without entropy=  -0.143768053780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0639
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6548: real time    3.6553
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8133

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1030948E-01  (-0.1100551E-01)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6785742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.1592  2.1592  1.8461  1.7467  1.7467  1.5634  1.2551  1.0792  1.0792  0.8930
  0.8930  0.8207  0.8207  0.7103  0.7103  0.4385  0.4385  0.5654  0.5654  0.5380
  0.5380  0.4818  0.4818  0.5177  0.3980  0.3980  0.2841  0.2841  0.3196  0.3196
  0.4243  0.4243  0.3549  0.3779  0.4118

  free energy =  -0.143765461992E+04  energy without entropy=  -0.143769120802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0613
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4322: real time    3.4325
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5679: real time    3.5870

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4533996E-03  (-0.6233559E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6768997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1750  2.1750  1.7874  1.7874  1.8457  1.6085  1.0646  1.0646  1.0219  1.0219
  0.8792  0.8792  0.8295  0.8295  0.7248  0.6080  0.6080  0.4542  0.4542  0.3224
  0.3224  0.5639  0.5639  0.4827  0.4827  0.2739  0.2739  0.4007  0.4007  0.4536
  0.4474  0.4474  0.3389  0.3389  0.3819  0.3819

  free energy =  -0.143765507332E+04  energy without entropy=  -0.143769151967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2625(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0699
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    2.3235: real time    2.3237
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3942: real time    2.4210

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3605336E-04  (-0.7032193E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6768997 magnetization 

  free energy =  -0.143765510937E+04  energy without entropy=  -0.143769158170E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5573: real time    0.5577
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.19448-17061.67582-17235.90667  -231.82744  -443.62091  -178.76665
  Hartree  2524.61141  2653.15417  2528.02087  -194.37302  -352.37926   -97.71833
  E(xc)   -3990.77482 -3992.06826 -3991.93839     2.40744    -4.61586     2.21147
  Local    2394.89592  2114.79326  2406.98256   421.35349   806.06290   264.54456
  n-local -2670.29420 -2670.29420 -2670.29420     0.00000     0.00000     0.00000
  augment  1409.82194  1409.82194  1409.82194     0.00000     0.00000     0.00000
  Kinetic 10496.07286 10497.48964 10502.97431    -2.86661     2.38010     0.88709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.49285   -24.41076   -25.97106    -5.30614     7.82697    -8.84187
  in kB     -19.52977   -17.34038   -18.44875    -3.76926     5.55995    -6.28090
  external pressure =      -18.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =      0.07 kB
  Total+kin.    -3.955       4.477      -0.313      -2.832       8.706      -4.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.65510937 eV

  energy  without entropy=    -1437.69158170  energy(sigma->0) =    -1437.66726681
 
 d Force =-0.7081728E+00[-0.854E+00,-0.563E+00]  d Energy =-0.7087616E+00 0.589E-03
 d Force =-0.1241866E+02[-0.149E+02,-0.995E+01]  d Ewald  =-0.1242054E+02 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1138


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0091
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.655109  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.256422 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5345: real time    0.6042
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4650.33       4574.39

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.5633: real time   15.8865


--------------------------------------- Iteration   2626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0667
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7712: real time    3.7717
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8992: real time    3.9276

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7186888E+00  (-0.6772732E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7178825 magnetization 

  free energy =  -0.143693638453E+04  energy without entropy=  -0.143697519646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6346: real time    3.6350
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7742: real time    3.7930

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1003513E-01  (-0.1066542E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7160577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2191  2.2191  1.7998  1.7998  1.8079  1.6451  1.1397  1.1397  1.1320  1.1320
  0.8590  0.8590  0.8839  0.8839  0.8095  0.6478  0.6478  0.4963  0.4963  0.3803
  0.3803  0.5562  0.5562  0.4780  0.4780  0.2442  0.4109  0.4109  0.2894  0.4638
  0.4638  0.3309  0.3309  0.3642  0.3642  0.4518  0.3972  0.3972

  free energy =  -0.143694641966E+04  energy without entropy=  -0.143698519190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0665
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4214: real time    3.4217
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0086: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5601: real time    3.5833

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4729656E-03  (-0.6433080E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7158942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.2678  2.2678  1.8246  1.8246  1.8358  1.6259  1.2431  1.2431  1.0155  1.0155
  0.8878  0.8878  0.8661  0.8661  0.7999  0.7999  0.6546  0.6546  0.4910  0.4910
  0.3633  0.3633  0.4854  0.4854  0.2397  0.5315  0.5315  0.4016  0.4016  0.2894
  0.4062  0.4062  0.3319  0.3319  0.3399  0.4308  0.4308  0.3791  0.4294

  free energy =  -0.143694689263E+04  energy without entropy=  -0.143698568073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2626(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0595
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3016: real time    2.3018
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3629: real time    2.3886

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3976647E-04  (-0.7395004E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7158942 magnetization 

  free energy =  -0.143694693240E+04  energy without entropy=  -0.143698578152E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.85689-17085.07823-17213.79935  -230.82497  -461.17275  -174.02973
  Hartree  2533.14199  2637.81906  2546.01038  -192.73937  -361.94958   -94.43784
  E(xc)   -3991.72373 -3992.89331 -3992.77399     2.53569    -4.87789     2.25057
  Local    2374.42303  2154.91035  2369.46334   418.03570   833.07472   256.34664
  n-local -2672.50717 -2672.50717 -2672.50717     0.00000     0.00000     0.00000
  augment  1409.75750  1409.75750  1409.75750     0.00000     0.00000     0.00000
  Kinetic 10499.89670 10501.48506 10505.55082    -2.37889     2.22676     1.01846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.50005   -22.13821   -23.92994    -5.37184     7.30127    -8.85190
  in kB     -17.40381   -15.72606   -16.99883    -3.81593     5.18652    -6.28802
  external pressure =      -16.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =      1.80 kB
  Total+kin.    -1.743       5.967       1.172      -2.830       7.992      -4.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.94693240 eV

  energy  without entropy=    -1436.98578152  energy(sigma->0) =    -1436.95988210
 
 d Force =-0.7075210E+00[-0.851E+00,-0.564E+00]  d Energy =-0.7081770E+00 0.656E-03
 d Force =-0.1304039E+02[-0.155E+02,-0.106E+02]  d Ewald  =-0.1304240E+02 0.201E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0090
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.946932  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.548245 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5342: real time    0.6592
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4648.22       4570.73

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.5499: real time   15.8520


--------------------------------------- Iteration   2627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0803
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7853: real time    3.7856
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9105: real time    3.9554

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7084450E+00  (-0.7829502E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7525511 magnetization 

  free energy =  -0.143623844765E+04  energy without entropy=  -0.143627850001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0791
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6429: real time    3.6433
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.8173

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1131379E-01  (-0.1188322E-01)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7528921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2015  2.2015  1.8534  1.6874  1.6874  1.4985  1.2594  1.2594  1.0292  0.8873
  0.8873  0.7681  0.7681  0.8310  0.8310  0.6065  0.6065  0.4122  0.4122  0.5883
  0.4823  0.4823  0.2159  0.4758  0.4758  0.3573  0.3573  0.4428  0.4428  0.4317
  0.4317  0.3713  0.3713  0.3132  0.3329  0.3329

  free energy =  -0.143624976145E+04  energy without entropy=  -0.143628991187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0607
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.4713: real time    3.4716
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5981: real time    3.6252

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5137293E-03  (-0.7004634E-03)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7530947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.2112  2.2112  1.8428  1.6865  1.6865  1.5480  1.3112  1.3112  1.0394  0.8809
  0.8809  0.8498  0.8498  0.7195  0.7195  0.6468  0.6468  0.5798  0.5798  0.3942
  0.3942  0.4768  0.4768  0.2169  0.4983  0.4983  0.3826  0.3826  0.2974  0.2974
  0.3696  0.3696  0.4308  0.4308  0.4169  0.4169  0.3337

  free energy =  -0.143625027518E+04  energy without entropy=  -0.143629046656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2627(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0708
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    2.3788: real time    2.3791
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4581: real time    2.4791

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5517450E-04  (-0.8534027E-04)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7530947 magnetization 

  free energy =  -0.143625033035E+04  energy without entropy=  -0.143629056886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.53372-17109.08358-17191.69732  -229.51581  -478.94445  -169.17197
  Hartree  2541.82301  2622.03975  2564.43570  -191.11123  -371.60823   -91.58459
  E(xc)   -3992.66652 -3993.67148 -3993.57480     2.65354    -5.12006     2.26444
  Local    2352.80259  2195.98425  2331.48570   414.51735   860.41623   248.55810
  n-local -2674.65918 -2674.65918 -2674.65918     0.00000     0.00000     0.00000
  augment  1409.69874  1409.69874  1409.69874     0.00000     0.00000     0.00000
  Kinetic 10503.73002 10505.42501 10507.93894    -1.91945     2.00102     1.16804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.43655   -19.89797   -22.00371    -5.37561     6.74452    -8.76597
  in kB     -15.22763   -14.13469   -15.63052    -3.81861     4.79102    -6.22698
  external pressure =      -15.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =      3.51 kB
  Total+kin.     0.542       7.418       2.578      -2.808       7.241      -4.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.25033035 eV

  energy  without entropy=    -1436.29056886  energy(sigma->0) =    -1436.26374319
 
 d Force =-0.6959220E+00[-0.838E+00,-0.554E+00]  d Energy =-0.6966020E+00 0.680E-03
 d Force =-0.1341792E+02[-0.158E+02,-0.111E+02]  d Ewald  =-0.1341997E+02 0.205E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1218


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0089
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.250330  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.851643 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5259: real time    0.6325
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36831.52 KBytes
  max/ min on nodes  :       4646.39       4568.62

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time   15.6717: real time   16.0112


--------------------------------------- Iteration   2628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0614
    SETDIJ:  cpu time    0.0250: real time    0.0257
     EDDAV:  cpu time    3.7519: real time    3.7522
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8784: real time    3.9047

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6861354E+00  (-0.7512987E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7907723 magnetization 

  free energy =  -0.143556413979E+04  energy without entropy=  -0.143560412872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0621
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6751: real time    3.6755
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0573: real time    0.0699
    MIXING:  cpu time    0.0079: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    3.8094: real time    3.8534

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1168619E-01  (-0.1235837E-01)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7911880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2575  2.2575  1.8531  1.6674  1.6674  1.4247  1.4247  1.3943  1.1767  0.9874
  0.9874  0.8723  0.8723  0.7315  0.7315  0.7683  0.7683  0.5750  0.5750  0.4219
  0.4219  0.5105  0.5105  0.2203  0.5413  0.4072  0.4072  0.4919  0.4919  0.2987
  0.2987  0.4196  0.4196  0.3557  0.3557  0.3317  0.3627  0.4347  0.4347

  free energy =  -0.143557582599E+04  energy without entropy=  -0.143561577565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0597
    SETDIJ:  cpu time    0.0248: real time    0.0334
     EDDAV:  cpu time    3.4251: real time    3.4648
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5594: real time    3.6265

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5176061E-03  (-0.6676032E-03)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7913814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2306  2.2306  1.7856  1.6410  1.6410  1.3131  1.3131  1.2342  1.1176  1.1176
  0.7552  0.7552  0.7590  0.7590  0.7632  0.6123  0.6123  0.4795  0.4795  0.2152
  0.3665  0.3665  0.4357  0.4357  0.5114  0.5114  0.3212  0.3212  0.4874  0.4874
  0.3203  0.3724  0.3724  0.4105  0.3715

  free energy =  -0.143557634359E+04  energy without entropy=  -0.143561641503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2628(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0658
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4314: real time    2.4316
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4943: real time    2.5263

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.5486334E-04  (-0.8697709E-04)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7913814 magnetization 

  free energy =  -0.143557639846E+04  energy without entropy=  -0.143561640882E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5547: real time    0.5551
    STRESS:  cpu time    0.1981: real time    0.1980
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.59285-17133.36244-17169.81472  -227.71976  -496.63222  -164.14715
  Hartree  2551.69953  2605.96886  2582.44087  -189.29387  -381.31682   -88.83467
  E(xc)   -3993.58928 -3994.39322 -3994.32976     2.76029    -5.33998     2.25463
  Local    2329.27248  2237.53596  2294.13106   410.52391   887.71037   240.83212
  n-local -2676.70211 -2676.70211 -2676.70211     0.00000     0.00000     0.00000
  augment  1409.67331  1409.67331  1409.67331     0.00000     0.00000     0.00000
  Kinetic 10507.51520 10509.25387 10510.09546    -1.53851     1.71856     1.29142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.35519   -17.65724   -20.13737    -5.26794     6.13991    -8.60364
  in kB     -13.03876   -12.54296   -14.30475    -3.74213     4.36154    -6.11167
  external pressure =      -13.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =      5.22 kB
  Total+kin.     2.857       8.858       3.943      -2.735       6.445      -4.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57639846 eV

  energy  without entropy=    -1435.61640882  energy(sigma->0) =    -1435.58973524
 
 d Force =-0.6735320E+00[-0.813E+00,-0.534E+00]  d Energy =-0.6739319E+00 0.400E-03
 d Force =-0.1354262E+02[-0.158E+02,-0.112E+02]  d Ewald  =-0.1354466E+02 0.203E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1533


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0086
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.576398  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.177711 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5319: real time    0.6878
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36827.44 KBytes
  max/ min on nodes  :       4647.52       4568.91

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time   15.6806: real time   16.1295


--------------------------------------- Iteration   2629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0619
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.8113: real time    3.8117
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9367: real time    3.9662

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6519506E+00  (-0.5744322E-02)
 number of electron     896.0000052 magnetization 
 augmentation part      199.8275687 magnetization 

  free energy =  -0.143492439300E+04  energy without entropy=  -0.143496211276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0788
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6671: real time    3.6674
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8050: real time    3.8376

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9940633E-02  (-0.1059641E-01)
 number of electron     896.0000052 magnetization 
 augmentation part      199.8267616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2004  2.2004  1.8304  1.6716  1.6716  1.2925  1.2925  1.2925  1.1682  1.1682
  0.7188  0.7188  0.8678  0.8678  0.7646  0.5969  0.5969  0.6577  0.6577  0.1944
  0.5638  0.4183  0.4183  0.4895  0.4895  0.3545  0.3545  0.3383  0.3383  0.3201
  0.3710  0.3710  0.3567  0.4461  0.4438  0.4438  0.4003

  free energy =  -0.143493433363E+04  energy without entropy=  -0.143497233091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0746
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3908: real time    3.3912
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5345: real time    3.5597

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4704837E-03  (-0.6006318E-03)
 number of electron     896.0000052 magnetization 
 augmentation part      199.8270475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1976  2.1976  1.8731  1.5867  1.5867  1.4146  1.3508  1.3508  1.0993  1.0993
  0.9324  0.9324  0.6958  0.6958  0.7938  0.7938  0.5644  0.5644  0.4892  0.4892
  0.6255  0.6255  0.1950  0.4759  0.4759  0.3727  0.3727  0.3088  0.3088  0.4024
  0.4024  0.3203  0.3689  0.3689  0.4535  0.4535  0.4123  0.3650

  free energy =  -0.143493480412E+04  energy without entropy=  -0.143497277934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2629(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0616
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3130: real time    2.3132
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3854: real time    2.4038

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5031093E-04  (-0.6849204E-04)
 number of electron     896.0000052 magnetization 
 augmentation part      199.8270475 magnetization 

  free energy =  -0.143493485443E+04  energy without entropy=  -0.143497283248E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5600: real time    0.5604
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.41245-17157.58656-17148.35426  -225.26278  -513.93430  -158.92914
  Hartree  2560.86587  2590.20134  2600.47979  -187.15425  -390.66846   -86.32369
  E(xc)   -3994.46973 -3995.05777 -3995.03575     2.84992    -5.53179     2.21733
  Local    2306.20178  2278.64317  2257.10905   405.71229   914.26986   233.26158
  n-local -2678.68869 -2678.68869 -2678.68869     0.00000     0.00000     0.00000
  augment  1409.67001  1409.67001  1409.67001     0.00000     0.00000     0.00000
  Kinetic 10511.18952 10512.95369 10512.05546    -1.22842     1.40191     1.38083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.27517   -15.49629   -18.39587    -5.08324     5.53722    -8.39308
  in kB     -10.85084   -11.00791   -13.06766    -3.61092     3.93341    -5.96209
  external pressure =      -11.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.52 kB
  total pressure  =      6.88 kB
  Total+kin.     5.185      10.232       5.221      -2.636       5.644      -4.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.93485443 eV

  energy  without entropy=    -1434.97283248  energy(sigma->0) =    -1434.94751378
 
 d Force =-0.6412844E+00[-0.780E+00,-0.503E+00]  d Energy =-0.6415440E+00 0.260E-03
 d Force =-0.1341490E+02[-0.157E+02,-0.112E+02]  d Ewald  =-0.1341685E+02 0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0082
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.934854  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.536167 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5299: real time    0.5919
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36833.62 KBytes
  max/ min on nodes  :       4645.97       4569.19

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6028: real time   15.8589


--------------------------------------- Iteration   2630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7448: real time    3.7451
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8712: real time    3.8981

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6106239E+00  (-0.4542157E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.8623842 magnetization 

  free energy =  -0.143432418025E+04  energy without entropy=  -0.143435788894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0668
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6770: real time    3.6774
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8049: real time    3.8372

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8975490E-02  (-0.9627327E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.8607668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.1292  1.9528  1.9528  1.8039  1.5705  1.5705  1.2477  1.2477  1.2823  0.9628
  0.9628  0.6541  0.6541  0.7379  0.7379  0.7847  0.7847  0.6174  0.5160  0.5160
  0.1859  0.3169  0.3169  0.4141  0.4141  0.2839  0.4137  0.4137  0.4588  0.4588
  0.3547  0.3547  0.3579  0.3841  0.4248

  free energy =  -0.143433315574E+04  energy without entropy=  -0.143436688874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4744: real time    3.4747
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6077: real time    3.6335

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3950554E-03  (-0.5808424E-03)
 number of electron     895.9999935 magnetization 
 augmentation part      199.8599460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2256  1.9824  1.9824  1.8007  1.5703  1.5703  1.3583  1.3105  1.3105  0.9682
  0.9682  0.6475  0.6475  0.7575  0.7575  0.7985  0.7985  0.1851  0.5260  0.5260
  0.6090  0.2876  0.2876  0.4167  0.4167  0.4511  0.4511  0.2927  0.4088  0.4088
  0.4433  0.4433  0.3466  0.3563  0.3962  0.3962

  free energy =  -0.143433355080E+04  energy without entropy=  -0.143436719685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2630(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4125: real time    2.4127
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4864: real time    2.5110

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.1746847E-04  (-0.8737563E-04)
 number of electron     895.9999935 magnetization 
 augmentation part      199.8599460 magnetization 

  free energy =  -0.143433353333E+04  energy without entropy=  -0.143436713582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.37094-17181.43727-17127.50028  -221.98413  -530.55820  -153.51777
  Hartree  2570.41478  2574.55954  2618.02496  -184.89360  -400.04479   -83.88069
  E(xc)   -3995.31369 -3995.66968 -3995.69377     2.91918    -5.69576     2.15358
  Local    2282.66501  2319.10297  2221.08333   400.17351   940.21060   225.69851
  n-local -2680.52996 -2680.52996 -2680.52996     0.00000     0.00000     0.00000
  augment  1409.64430  1409.64430  1409.64430     0.00000     0.00000     0.00000
  Kinetic 10514.69028 10516.49050 10513.79793    -1.01788     1.06476     1.40727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.43171   -13.47108   -16.80499    -4.80293     4.97662    -8.13910
  in kB      -8.83097    -9.56929   -11.93756    -3.41180     3.53518    -5.78167
  external pressure =      -10.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =      8.42 kB
  Total+kin.     7.356      11.506       6.392      -2.502       4.873      -4.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.33353333 eV

  energy  without entropy=    -1434.36713582  energy(sigma->0) =    -1434.34473416
 
 d Force =-0.6010196E+00[-0.739E+00,-0.463E+00]  d Energy =-0.6013211E+00 0.302E-03
 d Force =-0.1304299E+02[-0.152E+02,-0.108E+02]  d Ewald  =-0.1304480E+02 0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1253


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0077
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.333533  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.934846 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5344: real time    0.6272
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36835.73 KBytes
  max/ min on nodes  :       4647.52       4570.59

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   15.7218: real time   16.0446


--------------------------------------- Iteration   2631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0640
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.8023: real time    3.8027
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9281: real time    3.9573

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5647196E+00  (-0.4663557E-02)
 number of electron     895.9999746 magnetization 
 augmentation part      199.8900979 magnetization 

  free energy =  -0.143376883121E+04  energy without entropy=  -0.143379554066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0800
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6687: real time    3.6691
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7969: real time    3.8453

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9019555E-02  (-0.9712611E-02)
 number of electron     895.9999746 magnetization 
 augmentation part      199.8886254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.2213  1.9616  1.9616  1.7527  1.7527  1.8124  1.3993  1.3993  1.1759  1.0113
  1.0113  0.6736  0.6736  0.8980  0.8296  0.8296  0.8014  0.5665  0.5665  0.5408
  0.5408  0.1971  0.3138  0.3138  0.5723  0.4248  0.4248  0.2535  0.2875  0.4111
  0.4111  0.4513  0.4513  0.4567  0.3864  0.3864  0.3561  0.3907

  free energy =  -0.143377785076E+04  energy without entropy=  -0.143380509962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0860
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4525: real time    3.4546
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5912: real time    3.6356

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3769823E-03  (-0.5623451E-03)
 number of electron     895.9999746 magnetization 
 augmentation part      199.8884710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8109
  2.2975  1.9893  1.9893  1.8054  1.7496  1.7496  1.4553  1.4553  1.1854  1.0739
  1.0739  0.8592  0.8592  0.6581  0.6581  0.7910  0.7910  0.6222  0.6222  0.5653
  0.5653  0.5706  0.3081  0.3081  0.2189  0.2189  0.4394  0.4394  0.2736  0.4634
  0.4634  0.4140  0.4140  0.3910  0.3910  0.3309  0.3950  0.3950  0.3741

  free energy =  -0.143377822775E+04  energy without entropy=  -0.143380516774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2631(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.1411
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2418: real time    2.2554
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3164: real time    2.4242

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2222934E-04  (-0.6315283E-04)
 number of electron     895.9999746 magnetization 
 augmentation part      199.8884710 magnetization 

  free energy =  -0.143377824997E+04  energy without entropy=  -0.143380531243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5637: real time    0.5640
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.82408-17204.61769-17107.41815  -217.74456  -546.23054  -147.94170
  Hartree  2579.31984  2559.50931  2635.43378  -181.87826  -408.66976   -81.98709
  E(xc)   -3996.11837 -3996.23274 -3996.31356     2.96097    -5.83634     2.07187
  Local    2260.03936  2358.12027  2185.73598   393.06685   964.43285   218.70047
  n-local -2682.23845 -2682.23845 -2682.23845     0.00000     0.00000     0.00000
  augment  1409.57702  1409.57702  1409.57702     0.00000     0.00000     0.00000
  Kinetic 10517.93845 10519.74013 10515.32448    -0.87268     0.73312     1.33970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.93770   -11.77363   -15.53037    -4.46768     4.42933    -7.81676
  in kB      -7.05933    -8.36349   -11.03212    -3.17365     3.14641    -5.55270
  external pressure =       -8.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      9.72 kB
  Total+kin.     9.286      12.544       7.338      -2.362       4.116      -4.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.77824997 eV

  energy  without entropy=    -1433.80531243  energy(sigma->0) =    -1433.78727079
 
 d Force =-0.5548579E+00[-0.692E+00,-0.417E+00]  d Energy =-0.5552834E+00 0.425E-03
 d Force =-0.1244654E+02[-0.146E+02,-0.103E+02]  d Ewald  =-0.1244819E+02 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0071
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.778250  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.379563 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5285: real time    0.6017
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36830.81 KBytes
  max/ min on nodes  :       4644.98       4571.30

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5833: real time   15.9629


--------------------------------------- Iteration   2632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0652
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7927: real time    3.7931
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9197: real time    3.9492

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5151776E+00  (-0.5050997E-02)
 number of electron     895.9999581 magnetization 
 augmentation part      199.9138178 magnetization 

  free energy =  -0.143326305015E+04  energy without entropy=  -0.143328112982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0689
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6480: real time    3.6484
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8120

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9437136E-02  (-0.1020677E-01)
 number of electron     895.9999581 magnetization 
 augmentation part      199.9139186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8132
  2.2956  1.9573  1.9573  1.8422  1.6577  1.4040  1.4040  1.2603  1.1666  1.0749
  1.0749  0.8656  0.8656  0.6570  0.6570  0.1779  0.6555  0.6555  0.6506  0.4096
  0.4096  0.3541  0.3541  0.4824  0.4824  0.2859  0.4953  0.4953  0.3402  0.3673
  0.3673  0.4002  0.4002  0.4580  0.4580  0.4366

  free energy =  -0.143327248729E+04  energy without entropy=  -0.143329083808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0612
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5096: real time    3.5099
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6383: real time    3.6648

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3821138E-03  (-0.6025204E-03)
 number of electron     895.9999581 magnetization 
 augmentation part      199.9147972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.2956  1.9875  1.9875  1.7476  1.7476  1.4131  1.4131  1.2405  1.2405  1.0502
  1.0502  0.8444  0.8444  0.6511  0.6511  0.7000  0.6609  0.6609  0.5802  0.5802
  0.1792  0.4107  0.4107  0.4765  0.4765  0.3198  0.3198  0.2635  0.3578  0.3578
  0.3549  0.4090  0.4090  0.4048  0.4048  0.4591  0.4443

  free energy =  -0.143327286940E+04  energy without entropy=  -0.143329120211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2632(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0873
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2890: real time    2.2893
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3595: real time    2.4045

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2386935E-04  (-0.6623505E-04)
 number of electron     895.9999581 magnetization 
 augmentation part      199.9147972 magnetization 

  free energy =  -0.143327289327E+04  energy without entropy=  -0.143329126618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5649: real time    0.5653
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17108.10242-17226.85667-17088.24954  -212.42941  -560.70065  -142.26168
  Hartree  2587.84354  2544.46010  2652.07284  -178.37179  -416.78651   -80.33903
  E(xc)   -3996.84868 -3996.72468 -3996.86460     2.98341    -5.94383     1.96670
  Local    2238.38176  2396.13540  2151.94819   384.62609   987.00678   212.01646
  n-local -2683.89019 -2683.89019 -2683.89019     0.00000     0.00000     0.00000
  augment  1409.53242  1409.53242  1409.53242     0.00000     0.00000     0.00000
  Kinetic 10520.98131 10522.74091 10516.70970    -0.82753     0.37667     1.18996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.73375   -10.23418   -14.37266    -4.01923     3.95246    -7.42759
  in kB      -5.49373    -7.26993   -10.20974    -2.85509     2.80766    -5.27625
  external pressure =       -7.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     10.89 kB
  Total+kin.    11.012      13.470       8.201      -2.174       3.421      -4.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.27289327 eV

  energy  without entropy=    -1433.29126618  energy(sigma->0) =    -1433.27901757
 
 d Force =-0.5049531E+00[-0.643E+00,-0.367E+00]  d Energy =-0.5053567E+00 0.404E-03
 d Force =-0.1164975E+02[-0.138E+02,-0.953E+01]  d Ewald  =-0.1165119E+02 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.272893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.874206 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5350: real time    0.6015
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36838.97 KBytes
  max/ min on nodes  :       4643.86       4569.33

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6612: real time   15.9404


--------------------------------------- Iteration   2633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7346: real time    3.7350
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8617: real time    3.8941

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4634670E+00  (-0.3925674E-02)
 number of electron     895.9999431 magnetization 
 augmentation part      199.9397851 magnetization 

  free energy =  -0.143280940235E+04  energy without entropy=  -0.143281743950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0724
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6427: real time    3.6431
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8107

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8871517E-02  (-0.9529527E-02)
 number of electron     895.9999431 magnetization 
 augmentation part      199.9386167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.2827  2.0105  1.9380  1.9380  1.5903  1.5903  1.6737  1.2177  1.2177  1.0357
  1.0357  0.6635  0.6635  0.7986  0.7986  0.7171  0.7171  0.7541  0.7541  0.1750
  0.4232  0.4232  0.5747  0.5519  0.5519  0.4461  0.4461  0.3481  0.3481  0.2785
  0.3359  0.3359  0.4658  0.3967  0.3967  0.3568  0.4209  0.4209  0.3991

  free energy =  -0.143281827387E+04  energy without entropy=  -0.143282618379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0627
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3374: real time    3.3377
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4741: real time    3.4951

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3394498E-03  (-0.5065142E-03)
 number of electron     895.9999431 magnetization 
 augmentation part      199.9374873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.1532  2.1532  1.9765  1.7127  1.7127  1.2559  1.2478  1.2478  1.0601  1.0601
  0.9483  0.6037  0.6037  0.7675  0.7675  0.7107  0.7107  0.5675  0.5675  0.4233
  0.4233  0.5274  0.5274  0.2043  0.2449  0.4848  0.4529  0.4529  0.4158  0.4158
  0.3589  0.3589  0.3531  0.3531  0.3756

  free energy =  -0.143281861332E+04  energy without entropy=  -0.143282659841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2633(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0722
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    2.3581: real time    2.3584
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4384: real time    2.4597

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4066711E-04  (-0.6782612E-04)
 number of electron     895.9999431 magnetization 
 augmentation part      199.9374873 magnetization 

  free energy =  -0.143281865399E+04  energy without entropy=  -0.143282668113E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5638: real time    0.5642
    STRESS:  cpu time    0.1990: real time    0.1991
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.48889-17247.92352-17070.11247  -205.95396  -573.75113  -136.57042
  Hartree  2595.78835  2530.18151  2667.76380  -174.40429  -424.16137   -78.94480
  E(xc)   -3997.49973 -3997.14555 -3997.34968     2.98010    -6.01952     1.84167
  Local    2218.17943  2432.09369  2119.92509   374.74245  1007.44527   205.72002
  n-local -2685.40064 -2685.40064 -2685.40064     0.00000     0.00000     0.00000
  augment  1409.49582  1409.49582  1409.49582     0.00000     0.00000     0.00000
  Kinetic 10523.79677 10525.47894 10517.97267    -0.86921     0.00415     0.95152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.76036    -8.85123   -13.33689    -3.50491     3.51740    -7.00201
  in kB      -4.09192    -6.28754    -9.47397    -2.48974     2.49861    -4.97393
  external pressure =       -6.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     11.95 kB
  Total+kin.    12.576      14.286       8.978      -1.971       2.773      -4.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.81865399 eV

  energy  without entropy=    -1432.82668113  energy(sigma->0) =    -1432.82132970
 
 d Force =-0.4538401E+00[-0.593E+00,-0.315E+00]  d Energy =-0.4542393E+00 0.399E-03
 d Force =-0.1068224E+02[-0.128E+02,-0.859E+01]  d Ewald  =-0.1068347E+02 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.818654  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.419967 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5292: real time    0.5920
    FEWALD:  cpu time    0.0088: real time    0.0097

 real space projection operators:
  total allocation   :      36830.81 KBytes
  max/ min on nodes  :       4637.81       4573.27

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.5121: real time   15.7840


--------------------------------------- Iteration   2634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0699
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7610: real time    3.7613
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8881: real time    3.9213

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4128739E+00  (-0.4562988E-02)
 number of electron     895.9999352 magnetization 
 augmentation part      199.9595065 magnetization 

  free energy =  -0.143240573941E+04  energy without entropy=  -0.143240190914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0641
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6732: real time    3.6737
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8011: real time    3.8320

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9403594E-02  (-0.1016678E-01)
 number of electron     895.9999352 magnetization 
 augmentation part      199.9572656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2274  2.2274  1.8885  1.7786  1.7786  1.3849  1.2287  1.2287  1.0846  1.0846
  0.9499  0.8946  0.8946  0.6043  0.6043  0.6732  0.6732  0.7590  0.7590  0.4630
  0.4630  0.2068  0.2377  0.4782  0.4782  0.5320  0.4861  0.4145  0.4145  0.4370
  0.4370  0.3599  0.3599  0.3738  0.3738  0.3755  0.4029

  free energy =  -0.143241514300E+04  energy without entropy=  -0.143241159367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4060: real time    3.4063
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5428: real time    3.5621

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3974493E-03  (-0.5484477E-03)
 number of electron     895.9999352 magnetization 
 augmentation part      199.9583300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.2153  2.2153  1.8784  1.7757  1.7757  1.4054  1.2276  1.1498  1.1498  1.0653
  1.0653  0.8476  0.8476  0.5951  0.5951  0.7506  0.7506  0.7698  0.7698  0.5651
  0.5651  0.4230  0.4230  0.2070  0.4800  0.4800  0.2484  0.5062  0.4504  0.4504
  0.4111  0.4111  0.3422  0.3422  0.3768  0.3768  0.3731  0.3944

  free energy =  -0.143241554045E+04  energy without entropy=  -0.143241188047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2634(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0622
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    2.2162: real time    2.2165
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2784: real time    2.3071

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2180629E-04  (-0.6038025E-04)
 number of electron     895.9999352 magnetization 
 augmentation part      199.9583300 magnetization 

  free energy =  -0.143241556226E+04  energy without entropy=  -0.143241199873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.21747-17267.62984-17053.09938  -198.26522  -585.20272  -130.99053
  Hartree  2603.10978  2516.30766  2683.11289  -169.66172  -430.86055   -77.92434
  E(xc)   -3998.06482 -3997.49203 -3997.76499     2.95467    -6.06328     1.69839
  Local    2199.74367  2466.30585  2089.24668   363.01951  1025.67594   200.07295
  n-local -2686.86868 -2686.86868 -2686.86868     0.00000     0.00000     0.00000
  augment  1409.48591  1409.48591  1409.48591     0.00000     0.00000     0.00000
  Kinetic 10526.37634 10527.88848 10519.14311    -0.99264    -0.40906     0.65559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.06675    -7.63412   -12.37594    -2.94539     3.14033    -6.48794
  in kB      -2.88885    -5.42296    -8.79135    -2.09229     2.23076    -4.60876
  external pressure =       -5.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     12.88 kB
  Total+kin.    13.940      14.986       9.701      -1.765       2.189      -4.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41556226 eV

  energy  without entropy=    -1432.41199873  energy(sigma->0) =    -1432.41437442
 
 d Force =-0.4028759E+00[-0.542E+00,-0.263E+00]  d Energy =-0.4030917E+00 0.216E-03
 d Force =-0.9577314E+01[-0.116E+02,-0.751E+01]  d Ewald  =-0.9578338E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.415562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.016875 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5350: real time    0.6297
    FEWALD:  cpu time    0.0094: real time    0.0096

 real space projection operators:
  total allocation   :      36823.50 KBytes
  max/ min on nodes  :       4638.94       4574.11

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4657: real time   15.7557


--------------------------------------- Iteration   2635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0778
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7520: real time    3.7527
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8798: real time    3.9203

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3634901E+00  (-0.5332238E-02)
 number of electron     895.9999332 magnetization 
 augmentation part      199.9774913 magnetization 

  free energy =  -0.143205205040E+04  energy without entropy=  -0.143203671556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6676: real time    3.6680
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8054: real time    3.8268

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1013987E-01  (-0.1083061E-01)
 number of electron     895.9999332 magnetization 
 augmentation part      199.9714224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.3216  1.9046  1.9046  1.9696  1.7898  1.2432  1.2432  0.9157  0.9157  0.9433
  0.9433  0.6258  0.6258  0.8737  0.7481  0.7481  0.6362  0.6362  0.2145  0.2145
  0.4509  0.4509  0.5140  0.5140  0.5362  0.5362  0.4917  0.4124  0.4124  0.3163
  0.3590  0.3590  0.3850  0.3850  0.3606

  free energy =  -0.143206219026E+04  energy without entropy=  -0.143204692981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0663
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4464: real time    3.4468
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5745: real time    3.6066

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4211404E-03  (-0.6104045E-03)
 number of electron     895.9999332 magnetization 
 augmentation part      199.9731549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.3129  1.9934  1.9043  1.9043  1.8020  1.2784  1.2784  0.9655  0.9655  0.9216
  0.8867  0.8867  0.8302  0.8302  0.6265  0.6265  0.6694  0.6694  0.5141  0.5141
  0.2122  0.2122  0.4520  0.4520  0.5362  0.5362  0.4595  0.4595  0.2959  0.3496
  0.3496  0.4110  0.4110  0.3885  0.3885  0.3819

  free energy =  -0.143206261140E+04  energy without entropy=  -0.143204725125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2635(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2809: real time    2.2812
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3433: real time    2.3720

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4143358E-04  (-0.6750408E-04)
 number of electron     895.9999332 magnetization 
 augmentation part      199.9731549 magnetization 

  free energy =  -0.143206265284E+04  energy without entropy=  -0.143204720942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0420: real time    0.0422
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.46852-17285.83078-17037.27829  -189.34065  -594.91785  -125.66993
  Hartree  2609.50766  2503.59548  2697.10269  -164.19190  -436.67080   -77.43027
  E(xc)   -3998.55954 -3997.78048 -3998.12061     2.90766    -6.06849     1.54772
  Local    2183.44615  2497.71224  2060.90768   349.46195  1041.34992   195.36963
  n-local -2688.22180 -2688.22180 -2688.22180     0.00000     0.00000     0.00000
  augment  1409.44977  1409.44977  1409.44977     0.00000     0.00000     0.00000
  Kinetic 10528.65443 10529.90734 10520.16602    -1.20074    -0.88528     0.28154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.82333    -6.79969   -11.62602    -2.36369     2.80750    -5.90131
  in kB      -2.00557    -4.83022    -8.25864    -1.67906     1.99433    -4.19204
  external pressure =       -5.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     13.56 kB
  Total+kin.    14.980      15.418      10.273      -1.568       1.663      -4.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06265284 eV

  energy  without entropy=    -1432.04720942  energy(sigma->0) =    -1432.05750503
 
 d Force =-0.3527584E+00[-0.493E+00,-0.212E+00]  d Energy =-0.3529094E+00 0.151E-03
 d Force =-0.8368496E+01[-0.104E+02,-0.631E+01]  d Ewald  =-0.8369345E+01 0.849E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1429


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.062653  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.663965 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5313: real time    0.5925
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36821.67 KBytes
  max/ min on nodes  :       4636.27       4572.28

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5512: real time   15.8714


--------------------------------------- Iteration   2636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0781
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.7272: real time    3.7275
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8965

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3152417E+00  (-0.4570617E-02)
 number of electron     895.9999355 magnetization 
 augmentation part      199.9867044 magnetization 

  free energy =  -0.143174736966E+04  energy without entropy=  -0.143172067766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0700
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6597: real time    3.6600
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7982: real time    3.8270

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9543547E-02  (-0.1017095E-01)
 number of electron     895.9999355 magnetization 
 augmentation part      199.9863497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.3026  1.8734  1.8734  1.9944  1.8718  1.1798  1.1798  1.2533  1.1395  1.1395
  0.9557  0.9557  0.5899  0.5899  0.8675  0.8675  0.6842  0.6842  0.2107  0.2107
  0.5809  0.5809  0.4983  0.4983  0.4478  0.4478  0.5501  0.5501  0.3208  0.3208
  0.4031  0.4031  0.4346  0.4346  0.3640  0.3640  0.3938  0.3938

  free energy =  -0.143175691321E+04  energy without entropy=  -0.143173027369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0986
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3655: real time    3.3659
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4994: real time    3.5582

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3717121E-03  (-0.5440872E-03)
 number of electron     895.9999355 magnetization 
 augmentation part      199.9851350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.3027  2.0321  1.8415  1.8415  1.8692  1.3216  1.3216  1.1423  1.1423  1.2339
  0.9828  0.9828  0.5998  0.5998  0.8274  0.8274  0.6803  0.6803  0.6155  0.6155
  0.2206  0.2206  0.5034  0.5034  0.4544  0.4544  0.5482  0.5482  0.3721  0.3721
  0.3242  0.3242  0.4120  0.4120  0.4578  0.3969  0.3969  0.3631  0.3746

  free energy =  -0.143175728492E+04  energy without entropy=  -0.143173074234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2636(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0624
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3033: real time    2.3034
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3662: real time    2.3940

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2850754E-04  (-0.6636136E-04)
 number of electron     895.9999355 magnetization 
 augmentation part      199.9851350 magnetization 

  free energy =  -0.143175731343E+04  energy without entropy=  -0.143173077763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17062.36670-17302.42357-17022.69552  -179.18752  -602.80492  -120.77612
  Hartree  2614.86110  2491.53394  2710.35463  -157.97743  -441.84718   -77.27532
  E(xc)   -3998.97149 -3998.00509 -3998.40782     2.84229    -6.03275     1.38779
  Local    2169.58549  2526.79430  2034.30590   334.04101  1054.66823   191.53775
  n-local -2689.47802 -2689.47802 -2689.47802     0.00000     0.00000     0.00000
  augment  1409.41092  1409.41092  1409.41092     0.00000     0.00000     0.00000
  Kinetic 10530.69137 10531.57434 10521.08893    -1.49431    -1.42956    -0.12497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.89880    -6.22466   -11.05246    -1.77595     2.55382    -5.25087
  in kB      -1.34883    -4.42174    -7.85121    -1.26156     1.81413    -3.73000
  external pressure =       -4.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     14.06 kB
  Total+kin.    15.791      15.669      10.719      -1.387       1.226      -3.989


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.75731343 eV

  energy  without entropy=    -1431.73077763  energy(sigma->0) =    -1431.74846816
 
 d Force =-0.3048955E+00[-0.446E+00,-0.163E+00]  d Energy =-0.3053394E+00 0.444E-03
 d Force =-0.7091257E+01[-0.914E+01,-0.504E+01]  d Ewald  =-0.7091959E+01 0.703E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.757313  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.358626 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5251: real time    0.5854
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36833.34 KBytes
  max/ min on nodes  :       4638.38       4575.66

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4552: real time   15.7550


--------------------------------------- Iteration   2637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0727
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6865: real time    3.6882
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    3.8520

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2709214E+00  (-0.4829908E-02)
 number of electron     895.9999550 magnetization 
 augmentation part      199.9986557 magnetization 

  free energy =  -0.143148636347E+04  energy without entropy=  -0.143145042461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6676: real time    3.6680
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8258

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9794232E-02  (-0.1051383E-01)
 number of electron     895.9999550 magnetization 
 augmentation part      199.9967898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2441  1.8270  1.8270  1.7996  1.7996  1.4821  1.4821  1.1411  1.1411  1.0943
  0.7572  0.7572  0.7270  0.7270  0.5435  0.5435  0.1736  0.5216  0.5216  0.6220
  0.6220  0.6250  0.2319  0.4671  0.4671  0.3846  0.3846  0.4786  0.4786  0.2968
  0.3396  0.3396  0.3569  0.3569  0.3821  0.3821

  free energy =  -0.143149615771E+04  energy without entropy=  -0.143146032329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0636
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3743: real time    3.3746
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5041: real time    3.5337

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4245483E-03  (-0.5759791E-03)
 number of electron     895.9999550 magnetization 
 augmentation part      199.9958555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2446  1.8829  1.8829  1.7603  1.7603  1.6554  1.6554  1.1675  1.1675  0.7671
  0.7671  0.8756  0.7765  0.7765  0.5086  0.5086  0.6886  0.6886  0.1736  0.6138
  0.6138  0.5115  0.5115  0.2344  0.3929  0.3929  0.4737  0.4737  0.3121  0.3121
  0.4199  0.4199  0.3308  0.3579  0.3579  0.3787  0.3787

  free energy =  -0.143149658225E+04  energy without entropy=  -0.143146079169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2637(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0778
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2711: real time    2.2714
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3335: real time    2.3769

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3295900E-04  (-0.6552809E-04)
 number of electron     895.9999550 magnetization 
 augmentation part      199.9958555 magnetization 

  free energy =  -0.143149661521E+04  energy without entropy=  -0.143146090029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.98617-17317.34657-17009.37344  -167.83990  -608.81841  -116.48838
  Hartree  2619.22403  2480.22321  2722.55709  -150.83235  -446.05652   -77.66551
  E(xc)   -3999.29538 -3998.16768 -3998.62403     2.76408    -5.95784     1.22295
  Local    2158.25416  2553.42359  2009.86546   316.56210  1065.20861   188.95314
  n-local -2690.64254 -2690.64254 -2690.64254     0.00000     0.00000     0.00000
  augment  1409.38613  1409.38613  1409.38613     0.00000     0.00000     0.00000
  Kinetic 10532.47180 10532.92305 10521.91952    -1.84725    -2.04476    -0.55897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.21945    -5.83229   -10.54329    -1.19332     2.33107    -4.53679
  in kB      -0.86625    -4.14302    -7.48951    -0.84768     1.65590    -3.22274
  external pressure =       -4.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     14.44 kB
  Total+kin.    16.424      15.793      11.117      -1.224       0.846      -3.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.49661521 eV

  energy  without entropy=    -1431.46090029  energy(sigma->0) =    -1431.48471024
 
 d Force =-0.2599267E+00[-0.402E+00,-0.118E+00]  d Energy =-0.2606982E+00 0.772E-03
 d Force =-0.5779319E+01[-0.783E+01,-0.373E+01]  d Ewald  =-0.5779899E+01 0.580E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.496615  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.097928 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5246: real time    0.5920
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36839.25 KBytes
  max/ min on nodes  :       4637.39       4573.12

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3960: real time   15.7130


--------------------------------------- Iteration   2638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1607
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7233: real time    3.7237
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8492: real time    3.9745

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2286202E+00  (-0.3743024E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      200.0079878 magnetization 

  free energy =  -0.143126796204E+04  energy without entropy=  -0.143122624357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6878: real time    3.6882
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8247: real time    3.8477

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8284632E-02  (-0.8952846E-02)
 number of electron     895.9999877 magnetization 
 augmentation part      199.9995314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.1906  1.9275  1.9275  1.8952  1.7234  1.7234  1.5808  1.1780  1.1780  0.9247
  0.9247  0.9500  0.7735  0.7735  0.5612  0.5612  0.6843  0.6843  0.1684  0.6326
  0.6326  0.5147  0.5147  0.4624  0.4624  0.2473  0.4099  0.4099  0.4754  0.4754
  0.2827  0.3039  0.3471  0.3471  0.3558  0.3558  0.4209  0.4209  0.3886

  free energy =  -0.143127624667E+04  energy without entropy=  -0.143123452810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0647
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4054: real time    3.4069
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5304: real time    3.5641

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3313028E-03  (-0.4890075E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      200.0031070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  1.9389  1.9389  2.0465  1.9870  1.5783  1.5783  1.3331  0.9557  0.9557  0.9160
  0.9160  0.7705  0.7705  0.7047  0.7047  0.5969  0.5969  0.4945  0.4945  0.6119
  0.6119  0.3436  0.3436  0.2252  0.4814  0.4814  0.3971  0.3971  0.2531  0.3091
  0.3091  0.3902  0.3902  0.3952  0.3396

  free energy =  -0.143127657798E+04  energy without entropy=  -0.143123491097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2638(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0675
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2522: real time    2.2526
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3241: real time    2.3485

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2439623E-04  (-0.5589468E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      200.0031070 magnetization 

  free energy =  -0.143127660237E+04  energy without entropy=  -0.143123483407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.1968: real time    0.1969
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.35497-17330.57101-16997.31404  -155.35439  -612.95658  -112.98826
  Hartree  2622.65911  2469.60573  2733.79834  -142.88126  -449.42331   -78.52389
  E(xc)   -3999.54347 -3998.26958 -3998.76728     2.67695    -5.83981     1.05924
  Local    2149.34674  2577.58225  1987.43556   297.16830  1073.09074   187.64805
  n-local -2691.69224 -2691.69224 -2691.69224     0.00000     0.00000     0.00000
  augment  1409.36351  1409.36351  1409.36351     0.00000     0.00000     0.00000
  Kinetic 10534.03021 10533.94360 10522.62820    -2.25705    -2.74304    -1.01691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.82258    -5.66921   -10.17942    -0.64744     2.12799    -3.82177
  in kB      -0.58433    -4.02717    -7.23104    -0.45992     1.51164    -2.71483
  external pressure =       -3.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     14.67 kB
  Total+kin.    16.853      15.758      11.410      -1.094       0.519      -3.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.27660237 eV

  energy  without entropy=    -1431.23483407  energy(sigma->0) =    -1431.26267961
 
 d Force =-0.2192715E+00[-0.363E+00,-0.751E-01]  d Energy =-0.2200128E+00 0.741E-03
 d Force =-0.4465257E+01[-0.652E+01,-0.241E+01]  d Ewald  =-0.4465760E+01 0.503E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.276602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.877915 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5353: real time    0.6408
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36838.69 KBytes
  max/ min on nodes  :       4637.81       4572.98

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4825: real time   15.8885


--------------------------------------- Iteration   2639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0601
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6881: real time    3.6887
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8160: real time    3.8399

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1930342E+00  (-0.3353059E-02)
 number of electron     896.0000107 magnetization 
 augmentation part      200.0102071 magnetization 

  free energy =  -0.143108354373E+04  energy without entropy=  -0.143103960310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0657
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6889: real time    3.6893
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8293: real time    3.8508

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8403322E-02  (-0.9018450E-02)
 number of electron     896.0000107 magnetization 
 augmentation part      200.0057413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  1.9503  1.9503  2.0438  1.9362  1.5873  1.5873  1.3514  0.9172  0.9172  0.9186
  0.9186  0.9359  0.9035  0.9035  0.6155  0.6155  0.7352  0.6708  0.6708  0.4835
  0.4835  0.3760  0.3760  0.2224  0.4305  0.4305  0.4769  0.4769  0.2941  0.2941
  0.4298  0.4298  0.3751  0.3751  0.4232  0.3154  0.3264

  free energy =  -0.143109194706E+04  energy without entropy=  -0.143104797677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3565: real time    3.3569
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4926: real time    3.5149

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3296514E-03  (-0.4850671E-03)
 number of electron     896.0000107 magnetization 
 augmentation part      200.0078544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  1.9711  1.9711  2.0746  1.9752  1.5966  1.5966  1.2965  0.9234  0.9234  1.0350
  1.0350  0.9412  0.9412  0.8791  0.6724  0.6724  0.7375  0.6092  0.6092  0.5284
  0.5284  0.4980  0.4980  0.3673  0.3673  0.4308  0.4308  0.2234  0.4843  0.4267
  0.4083  0.4083  0.3732  0.3732  0.3042  0.3042  0.3080  0.3265

  free energy =  -0.143109227671E+04  energy without entropy=  -0.143104855112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2639(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0721
    SETDIJ:  cpu time    0.0242: real time    0.0251
     EDDAV:  cpu time    2.1880: real time    2.1882
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2593: real time    2.2873

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3229927E-04  (-0.5322473E-04)
 number of electron     896.0000107 magnetization 
 augmentation part      200.0078544 magnetization 

  free energy =  -0.143109230901E+04  energy without entropy=  -0.143104850174E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5575: real time    0.5579
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17045.45902-17342.09880-16986.50141  -141.80620  -615.25914  -110.44985
  Hartree  2625.42447  2459.79003  2744.34799  -134.17783  -451.90991   -79.79203
  E(xc)   -3999.70742 -3998.31545 -3998.83493     2.58599    -5.68381     0.89379
  Local    2142.73480  2599.28771  1966.83896   275.97353  1078.25872   187.66945
  n-local -2692.62396 -2692.62396 -2692.62396     0.00000     0.00000     0.00000
  augment  1409.37367  1409.37367  1409.37367     0.00000     0.00000     0.00000
  Kinetic 10535.31406 10534.63481 10523.14656    -2.72315    -3.48193    -1.46502
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.57487    -5.58347    -9.88459    -0.14766     1.92393    -3.14364
  in kB      -0.40836    -3.96626    -7.02160    -0.10489     1.36668    -2.23311
  external pressure =       -3.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     14.83 kB
  Total+kin.    17.173      15.670      11.650      -0.997       0.230      -3.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.09230901 eV

  energy  without entropy=    -1431.04850174  energy(sigma->0) =    -1431.07770658
 
 d Force =-0.1839558E+00[-0.330E+00,-0.383E-01]  d Energy =-0.1842934E+00 0.338E-03
 d Force =-0.3180135E+01[-0.526E+01,-0.110E+01]  d Ewald  =-0.3180551E+01 0.416E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1325


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0135

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.092309  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.693622 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5301: real time    0.6191
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36841.64 KBytes
  max/ min on nodes  :       4637.67       4573.83

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.3396: real time   15.6327


--------------------------------------- Iteration   2640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7122: real time    3.7127
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8371: real time    3.8768

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1622428E+00  (-0.3115993E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      200.0146773 magnetization 

  free energy =  -0.143093003395E+04  energy without entropy=  -0.143088799045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0618
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6889: real time    3.6892
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0611
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8182: real time    3.8480

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8003733E-02  (-0.8701852E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      200.0105479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1708  2.0434  2.0434  1.8593  1.4689  1.2722  1.1470  1.1470  0.9030  0.9030
  0.8658  0.8077  0.8077  0.7293  0.7293  0.6381  0.6381  0.5289  0.5289  0.5398
  0.5398  0.4268  0.4268  0.4801  0.4801  0.2741  0.3991  0.3991  0.3859  0.3859
  0.3004  0.3358  0.3358  0.3870  0.3651

  free energy =  -0.143093803769E+04  energy without entropy=  -0.143089590014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0840
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3483: real time    3.3487
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4769: real time    3.5273

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3090741E-03  (-0.4838521E-03)
 number of electron     896.0000154 magnetization 
 augmentation part      200.0104682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1126  2.0778  2.0778  1.9302  1.5814  1.2280  1.1491  1.1491  0.9193  0.9193
  0.8328  0.8328  0.8652  0.6813  0.6813  0.7042  0.7042  0.5192  0.5192  0.6387
  0.6387  0.4062  0.4062  0.5198  0.5198  0.2742  0.3790  0.3790  0.3950  0.3950
  0.3016  0.3322  0.3322  0.4349  0.3784  0.3784

  free energy =  -0.143093834676E+04  energy without entropy=  -0.143089631924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2640(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0600
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3283: real time    2.3285
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3983: real time    2.4161

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6399721E-05  (-0.6623273E-04)
 number of electron     896.0000154 magnetization 
 augmentation part      200.0104682 magnetization 

  free energy =  -0.143093835316E+04  energy without entropy=  -0.143089627608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5603: real time    0.5607
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0634: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17043.24756-17351.95650-16976.90165  -127.28725  -615.80286  -109.02867
  Hartree  2626.70673  2451.23873  2753.69079  -124.78273  -453.42091   -81.59840
  E(xc)   -3999.79746 -3998.32070 -3998.83550     2.49948    -5.48735     0.73855
  Local    2139.15300  2617.90248  1948.48089   253.10876  1080.70920   189.30706
  n-local -2693.42328 -2693.42328 -2693.42328     0.00000     0.00000     0.00000
  augment  1409.37839  1409.37839  1409.37839     0.00000     0.00000     0.00000
  Kinetic 10536.35027 10535.04925 10523.48150    -3.22494    -4.25843    -1.89750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.51138    -5.76311    -9.76034     0.31332     1.73965    -2.47896
  in kB      -0.36327    -4.09387    -6.93334     0.22257     1.23577    -1.76095
  external pressure =       -3.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     14.84 kB
  Total+kin.    17.360      15.397      11.765      -0.920      -0.003      -3.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.93835316 eV

  energy  without entropy=    -1430.89627608  energy(sigma->0) =    -1430.92432747
 
 d Force =-0.1540131E+00[-0.301E+00,-0.689E-02]  d Energy =-0.1539558E+00-0.572E-04
 d Force =-0.1953336E+01[-0.405E+01, 0.145E+00]  d Ewald  =-0.1953660E+01 0.324E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.938353  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.539666 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5368: real time    0.6654
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4638.80       4578.47

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4839: real time   15.8209


--------------------------------------- Iteration   2641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1080
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6949: real time    3.6953
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8214: real time    3.8931

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1374976E+00  (-0.2994896E-02)
 number of electron     896.0000109 magnetization 
 augmentation part      200.0136721 magnetization 

  free energy =  -0.143080084915E+04  energy without entropy=  -0.143076327399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6609: real time    3.6613
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8175

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7657316E-02  (-0.8363923E-02)
 number of electron     896.0000109 magnetization 
 augmentation part      200.0079135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.0490  2.0490  2.1145  2.0701  1.7467  1.2483  1.2483  1.0834  1.0834  1.1222
  0.8832  0.8832  0.8591  0.8591  0.7407  0.7407  0.7331  0.5644  0.5644  0.4591
  0.4591  0.5693  0.5693  0.4022  0.4022  0.4882  0.4882  0.4740  0.3022  0.3135
  0.3135  0.3208  0.3208  0.3886  0.3886  0.4120  0.3862  0.3862

  free energy =  -0.143080850646E+04  energy without entropy=  -0.143077124129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0630
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3781: real time    3.3784
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0085: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5161: real time    3.5369

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2908860E-03  (-0.4876741E-03)
 number of electron     896.0000109 magnetization 
 augmentation part      200.0092970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.0764  2.0764  2.0171  2.0171  1.7770  1.4077  1.4077  1.1052  1.1052  1.0386
  0.9101  0.9101  0.8456  0.8456  0.7410  0.7410  0.7324  0.5784  0.5784  0.4895
  0.4895  0.6582  0.4034  0.4034  0.5282  0.5282  0.2585  0.3837  0.3837  0.3224
  0.3262  0.3262  0.3950  0.3950  0.4641  0.3888  0.3888  0.4291  0.3956

  free energy =  -0.143080879735E+04  energy without entropy=  -0.143077152354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2641(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2288: real time    2.2291
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2912: real time    2.3199

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3244595E-04  (-0.5626420E-04)
 number of electron     896.0000109 magnetization 
 augmentation part      200.0092970 magnetization 

  free energy =  -0.143080882979E+04  energy without entropy=  -0.143077153447E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17042.64351-17360.18575-16968.46530  -111.90066  -614.69644  -108.85277
  Hartree  2627.23521  2443.21551  2762.03107  -114.08481  -454.42869   -84.02478
  E(xc)   -3999.83324 -3998.30407 -3998.78060     2.42103    -5.25213     0.59923
  Local    2137.73000  2634.20399  1932.05977   227.97975  1080.96451   192.76277
  n-local -2694.04674 -2694.04674 -2694.04674     0.00000     0.00000     0.00000
  augment  1409.33334  1409.33334  1409.33334     0.00000     0.00000     0.00000
  Kinetic 10537.09268 10535.18210 10523.57694    -3.75477    -5.03415    -2.28752
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76374    -6.23309    -9.92300     0.66054     1.55310    -1.80308
  in kB      -0.54253    -4.42773    -7.04888     0.46922     1.10326    -1.28083
  external pressure =       -4.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     14.64 kB
  Total+kin.    17.322      14.919      11.670      -0.909      -0.198      -2.917


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.80882979 eV

  energy  without entropy=    -1430.77153447  energy(sigma->0) =    -1430.79639802
 
 d Force =-0.1293758E+00[-0.278E+00, 0.188E-01]  d Energy =-0.1295234E+00 0.148E-03
 d Force =-0.8109051E+00[-0.294E+01, 0.131E+01]  d Ewald  =-0.8111533E+00 0.248E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.808830  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.410142 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5308: real time    0.6698
    FEWALD:  cpu time    0.0086: real time    0.0100

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4635.00       4576.22

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3555: real time   15.7505


--------------------------------------- Iteration   2642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0620
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7147: real time    3.7151
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8418: real time    3.8673

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1194300E+00  (-0.3672269E-02)
 number of electron     896.0000156 magnetization 
 augmentation part      200.0107480 magnetization 

  free energy =  -0.143068936732E+04  energy without entropy=  -0.143065885684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.0886
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6611: real time    3.6614
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7867: real time    3.8448

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7860520E-02  (-0.8718737E-02)
 number of electron     896.0000156 magnetization 
 augmentation part      200.0060594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8210
  2.2643  2.1180  1.9453  1.9453  1.6207  1.6207  1.4483  1.0493  1.0493  0.9266
  0.9266  0.8970  0.8970  0.6294  0.6294  0.7341  0.7341  0.5733  0.5733  0.4795
  0.4795  0.5419  0.5419  0.5168  0.4478  0.4478  0.3555  0.3555  0.2964  0.3113
  0.3113  0.3833  0.3833  0.3482  0.3768  0.3974

  free energy =  -0.143069722784E+04  energy without entropy=  -0.143066662222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0607
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4435: real time    3.4438
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5718: real time    3.5993

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3230113E-03  (-0.5146263E-03)
 number of electron     896.0000156 magnetization 
 augmentation part      200.0058820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.3149  2.1487  1.9121  1.9121  1.6702  1.6702  1.4284  1.0583  1.0583  0.9155
  0.9155  0.8996  0.8996  0.8042  0.8042  0.6426  0.6426  0.5814  0.5814  0.5290
  0.5290  0.5510  0.5510  0.3608  0.3608  0.2742  0.4252  0.4252  0.4729  0.4729
  0.3132  0.3132  0.3629  0.3629  0.3481  0.3981  0.3764

  free energy =  -0.143069755086E+04  energy without entropy=  -0.143066685666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2642(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0613
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2098: real time    2.2102
       DOS:  cpu time    0.0021: real time    0.8978
    --------------------------------------------
      LOOP:  cpu time    2.2810: real time    3.1945

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1091103E-05  (-0.5478192E-04)
 number of electron     896.0000156 magnetization 
 augmentation part      200.0058820 magnetization 

  free energy =  -0.143069755195E+04  energy without entropy=  -0.143066689267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5562: real time    0.5566
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17043.54650-17366.83561-16961.13206   -95.76167  -612.07316  -110.01477
  Hartree  2626.56523  2436.26124  2769.65056  -103.12345  -454.49060   -86.97747
  E(xc)   -3999.80445 -3998.25353 -3998.65884     2.35855    -4.98553     0.46756
  Local    2138.94578  2647.80311  1917.32287   201.80307  1078.69322   197.88964
  n-local -2694.54874 -2694.54874 -2694.54874     0.00000     0.00000     0.00000
  augment  1409.30477  1409.30477  1409.30477     0.00000     0.00000     0.00000
  Kinetic 10537.66314 10535.15309 10523.50311    -4.29878    -5.78684    -2.61482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.05224    -6.74715   -10.18981     0.97771     1.35709    -1.24986
  in kB      -0.74747    -4.79289    -7.23841     0.69452     0.96402    -0.88785
  external pressure =       -4.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     14.39 kB
  Total+kin.    17.260      14.412      11.495      -0.896      -0.359      -2.712


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.69755195 eV

  energy  without entropy=    -1430.66689267  energy(sigma->0) =    -1430.68733219
 
 d Force =-0.1108400E+00[-0.261E+00, 0.392E-01]  d Energy =-0.1112778E+00 0.438E-03
 d Force = 0.2197844E+00[-0.194E+01, 0.238E+01]  d Ewald  = 0.2196165E+00 0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.697552  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.298865 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5252: real time    0.5959
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4638.80       4577.34

    ORTHCH:  cpu time    0.2513: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4177: real time   17.3117


--------------------------------------- Iteration   2643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0805
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6546: real time    3.6550
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8286

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1095356E+00  (-0.4465354E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      200.0064700 magnetization 

  free energy =  -0.143058801525E+04  energy without entropy=  -0.143056383723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6169: real time    3.6174
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7473: real time    3.7796

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9261744E-02  (-0.9898016E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      200.0010768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.1881  2.1881  1.8836  1.8836  1.7827  1.7827  1.4469  1.0684  1.0684  0.9736
  0.9736  0.9395  0.8007  0.8007  0.8504  0.7442  0.7442  0.7665  0.5830  0.5830
  0.5474  0.5474  0.4599  0.4599  0.5150  0.5150  0.3481  0.3481  0.4942  0.3058
  0.3058  0.2980  0.3758  0.3758  0.4071  0.4071  0.3462  0.3795  0.3795

  free energy =  -0.143059727699E+04  energy without entropy=  -0.143057333420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0637
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4397: real time    3.4421
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5786: real time    3.6021

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3441493E-03  (-0.5599714E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      200.0010213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8227
  2.2881  2.1337  1.8827  1.7277  1.7277  1.7743  1.3273  0.9137  0.9137  0.9586
  0.9586  1.0048  0.8837  0.8837  0.5456  0.5456  0.6146  0.6146  0.5204  0.5204
  0.5361  0.5361  0.4205  0.4205  0.3471  0.3471  0.4841  0.4357  0.4357  0.2921
  0.3173  0.3667  0.3667  0.3749  0.3749

  free energy =  -0.143059762114E+04  energy without entropy=  -0.143057357950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2643(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0578: real time    0.0768
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.2015: real time    2.2017
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2861: real time    2.3058

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2478510E-04  (-0.5814904E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      200.0010213 magnetization 

  free energy =  -0.143059764592E+04  energy without entropy=  -0.143057361624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0634: real time    0.0640
    FORHAR:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17045.84003-17371.95912-16954.83355   -78.99542  -608.08072  -112.56711
  Hartree  2625.30242  2430.22686  2776.13772   -91.43277  -453.74230   -90.33931
  E(xc)   -3999.71833 -3998.18270 -3998.48368     2.31480    -4.68868     0.34507
  Local    2142.10489  2658.88152  1904.64071   174.16947  1074.11963   204.60732
  n-local -2694.88867 -2694.88867 -2694.88867     0.00000     0.00000     0.00000
  augment  1409.28913  1409.28913  1409.28913     0.00000     0.00000     0.00000
  Kinetic 10537.99943 10534.96026 10523.23860    -4.85689    -6.49444    -2.85318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.38264    -7.30420   -10.53122     1.19919     1.11349    -0.80721
  in kB      -0.98217    -5.18860    -7.48094     0.85185     0.79098    -0.57341
  external pressure =       -4.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     14.10 kB
  Total+kin.    17.169      13.877      11.259      -0.923      -0.517      -2.546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.59764592 eV

  energy  without entropy=    -1430.57361624  energy(sigma->0) =    -1430.58963603
 
 d Force =-0.9942146E-01[-0.251E+00, 0.526E-01]  d Energy =-0.9990602E-01 0.485E-03
 d Force = 0.1118626E+01[-0.108E+01, 0.332E+01]  d Ewald  = 0.1118539E+01 0.868E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1625


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.597646  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.198959 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5173: real time    0.5865
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4636.83       4580.44

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3173: real time   15.6377


--------------------------------------- Iteration   2644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1093
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7214: real time    3.7219
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.9232

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1060395E+00  (-0.5826001E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.9993811 magnetization 

  free energy =  -0.143049158159E+04  energy without entropy=  -0.143047231693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6142: real time    3.6147
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0627
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7491: real time    3.7738

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1069745E-01  (-0.1138462E-01)
 number of electron     895.9999951 magnetization 
 augmentation part      199.9946436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.3206  2.1401  1.7706  1.7706  1.8367  1.7448  1.3268  1.0207  1.0207  1.0610
  0.9925  0.9925  0.8366  0.8366  0.5921  0.5921  0.5444  0.5444  0.6818  0.6818
  0.4744  0.4744  0.5899  0.3545  0.3545  0.2858  0.4428  0.4428  0.3116  0.4590
  0.4590  0.3556  0.3556  0.4713  0.3935  0.3935  0.4298

  free energy =  -0.143050227904E+04  energy without entropy=  -0.143048277815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0717
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3885: real time    3.3889
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5320: real time    3.5587

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4544269E-03  (-0.6164030E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.9956013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8167
  2.2468  2.1371  1.7332  1.7332  1.8476  1.7393  1.2981  1.2319  1.2319  1.0262
  1.0262  1.0416  0.8548  0.8548  0.5827  0.5827  0.7087  0.5177  0.5177  0.5549
  0.5549  0.6177  0.3982  0.3982  0.5081  0.5081  0.3440  0.3440  0.3052  0.3473
  0.3473  0.4483  0.4483  0.4563  0.4299  0.3484  0.3811  0.3811

  free energy =  -0.143050273347E+04  energy without entropy=  -0.143048347147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2644(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0634: real time    0.0866
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2885: real time    2.2887
       DOS:  cpu time    0.0018: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3787: real time    2.4015

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4310824E-04  (-0.6935936E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.9956013 magnetization 

  free energy =  -0.143050277658E+04  energy without entropy=  -0.143048347085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5551: real time    0.5556
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0642: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.39373-17375.60655-16949.50019   -61.73734  -602.87556  -116.51688
  Hartree  2623.41953  2425.20693  2782.00256   -79.10052  -452.55895   -94.16554
  E(xc)   -3999.58255 -3998.09319 -3998.25824     2.29457    -4.36304     0.23909
  Local    2147.13650  2667.43989  1893.44388   145.29284  1067.81664   212.99899
  n-local -2695.09615 -2695.09615 -2695.09615     0.00000     0.00000     0.00000
  augment  1409.28142  1409.28142  1409.28142     0.00000     0.00000     0.00000
  Kinetic 10538.17019 10534.66673 10522.84775    -5.41776    -7.14966    -3.00432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69628    -7.83241   -10.91045     1.33180     0.86942    -0.44866
  in kB      -1.20496    -5.56381    -7.75033     0.94605     0.61760    -0.31871
  external pressure =       -4.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     13.81 kB
  Total+kin.    17.092      13.364      10.986      -0.980      -0.640      -2.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.50277658 eV

  energy  without entropy=    -1430.48347085  energy(sigma->0) =    -1430.49634134
 
 d Force =-0.9442104E-01[-0.248E+00, 0.588E-01]  d Energy =-0.9486935E-01 0.448E-03
 d Force = 0.1867534E+01[-0.372E+00, 0.411E+01]  d Ewald  = 0.1867522E+01 0.118E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.502777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.104089 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5139: real time    0.6628
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4634.02       4582.69

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4239: real time   15.8268


--------------------------------------- Iteration   2645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1057
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7018: real time    3.7031
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8321: real time    3.9024

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1055621E+00  (-0.4562264E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.9953443 magnetization 

  free energy =  -0.143039717139E+04  energy without entropy=  -0.143037928047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0621
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5912: real time    3.5917
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7236: real time    3.7512

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9748786E-02  (-0.1033461E-01)
 number of electron     895.9999772 magnetization 
 augmentation part      199.9872847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2591  2.1081  1.7837  1.6730  1.5988  1.5988  1.2528  1.2528  0.8889  0.8889
  0.8463  0.8463  0.7137  0.7137  0.6376  0.6376  0.5200  0.5200  0.6420  0.5343
  0.5343  0.4314  0.4314  0.3860  0.3860  0.2695  0.4611  0.4611  0.2984  0.4078
  0.4078  0.3490  0.3490  0.3973  0.3835

  free energy =  -0.143040692017E+04  energy without entropy=  -0.143038916141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0618
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.3268: real time    3.3272
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.4637: real time    3.4839

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4150444E-03  (-0.5622036E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.9885055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.2463  2.0397  1.8880  1.6894  1.6185  1.6185  1.2211  1.2211  0.9143  0.9143
  0.7813  0.7813  0.8136  0.8136  0.7551  0.7551  0.5329  0.5329  0.6194  0.4377
  0.4377  0.5042  0.5042  0.3874  0.3874  0.2725  0.5173  0.4092  0.4092  0.4496
  0.4496  0.2970  0.3350  0.3350  0.4042  0.3784

  free energy =  -0.143040733522E+04  energy without entropy=  -0.143038959844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2645(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2881: real time    2.2885
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3630: real time    2.3830

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2984810E-04  (-0.6974219E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.9885055 magnetization 

  free energy =  -0.143040736506E+04  energy without entropy=  -0.143038969638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5614: real time    0.5618
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.06722-17377.81826-16945.06512   -44.13326  -596.61501  -121.82495
  Hartree  2620.40213  2420.93805  2786.99241   -66.27426  -450.88834   -98.37167
  E(xc)   -3999.41122 -3998.00114 -3998.00230     2.29726    -4.01701     0.14633
  Local    2154.35600  2673.71651  1883.82910   115.43979  1059.81406   222.91235
  n-local -2695.20836 -2695.20836 -2695.20836     0.00000     0.00000     0.00000
  augment  1409.26147  1409.26147  1409.26147     0.00000     0.00000     0.00000
  Kinetic 10538.18247 10534.29051 10522.35276    -5.95741    -7.71385    -3.06538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.11621    -8.45270   -11.47152     1.37211     0.57986    -0.20332
  in kB      -1.50327    -6.00445    -8.14889     0.97469     0.41191    -0.14443
  external pressure =       -5.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     13.44 kB
  Total+kin.    16.941      12.791      10.574      -1.063      -0.763      -2.295


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.40736506 eV

  energy  without entropy=    -1430.38969638  energy(sigma->0) =    -1430.40147550
 
 d Force =-0.9482573E-01[-0.249E+00, 0.594E-01]  d Energy =-0.9541151E-01 0.586E-03
 d Force = 0.2450032E+01[ 0.165E+00, 0.473E+01]  d Ewald  = 0.2450065E+01-0.333E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.407365  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.008678 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5302: real time    0.6025
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4635.84       4579.73

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3279: real time   15.6463


--------------------------------------- Iteration   2646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0709
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7259: real time    3.7262
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0646
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8521: real time    3.8922

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1113525E+00  (-0.4519255E-02)
 number of electron     895.9999741 magnetization 
 augmentation part      199.9858003 magnetization 

  free energy =  -0.143029598271E+04  energy without entropy=  -0.143027694648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0752
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6665: real time    3.6669
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8373

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9907608E-02  (-0.1051551E-01)
 number of electron     895.9999741 magnetization 
 augmentation part      199.9807392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2402  2.0153  2.0153  1.6872  1.5992  1.5992  1.2765  1.2765  1.0574  1.0574
  0.8951  0.8951  0.5252  0.5252  0.7351  0.7351  0.7977  0.7977  0.5191  0.5191
  0.2446  0.5645  0.5214  0.5214  0.4686  0.4686  0.4024  0.4024  0.2984  0.4052
  0.4052  0.3328  0.3328  0.3656  0.4401  0.3979  0.4207  0.4207

  free energy =  -0.143030589032E+04  energy without entropy=  -0.143028689334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0861
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4713: real time    3.4717
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6018: real time    3.6532

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4216016E-03  (-0.5850104E-03)
 number of electron     895.9999741 magnetization 
 augmentation part      199.9816120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.2365  2.1151  1.8558  1.6776  1.5898  1.5898  1.3790  1.3790  1.1190  1.1190
  0.8688  0.8688  0.9176  0.5143  0.5143  0.7288  0.7288  0.5984  0.5984  0.6960
  0.4708  0.4708  0.5550  0.5550  0.5670  0.2245  0.3934  0.3934  0.2775  0.4533
  0.4533  0.4006  0.4006  0.3825  0.3825  0.3411  0.3627  0.3627  0.4068

  free energy =  -0.143030631192E+04  energy without entropy=  -0.143028716657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2646(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0706
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3037: real time    2.3040
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3722: real time    2.4024

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4078876E-04  (-0.6527656E-04)
 number of electron     895.9999741 magnetization 
 augmentation part      199.9816120 magnetization 

  free energy =  -0.143030635271E+04  energy without entropy=  -0.143028712492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5546: real time    0.5549
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17059.71582-17378.62507-16941.46607   -26.33812  -589.44978  -128.40869
  Hartree  2617.22320  2417.72083  2791.46425   -52.91233  -448.61868  -102.89236
  E(xc)   -3999.20607 -3997.89849 -3997.71874     2.32822    -3.65393     0.06849
  Local    2162.81506  2677.57817  1875.51814    84.71819  1050.16078   234.17822
  n-local -2695.28258 -2695.28258 -2695.28258     0.00000     0.00000     0.00000
  augment  1409.25473  1409.25473  1409.25473     0.00000     0.00000     0.00000
  Kinetic 10538.09184 10533.85788 10521.83606    -6.49227    -8.16883    -3.05985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.45111    -9.02601   -12.02569     1.30370     0.26957    -0.11419
  in kB      -1.74116    -6.41170    -8.54254     0.92609     0.19149    -0.08112
  external pressure =       -5.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     13.09 kB
  Total+kin.    16.851      12.257      10.156      -1.183      -0.871      -2.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.30635271 eV

  energy  without entropy=    -1430.28712492  energy(sigma->0) =    -1430.29994345
 
 d Force =-0.1003721E+00[-0.256E+00, 0.551E-01]  d Energy =-0.1010124E+00 0.640E-03
 d Force = 0.2856343E+01[ 0.523E+00, 0.519E+01]  d Ewald  = 0.2856388E+01-0.456E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.306353  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.907665 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5145: real time    0.5838
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4636.83       4578.19

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   15.5347: real time   15.8751


--------------------------------------- Iteration   2647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6998: real time    3.7002
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8317: real time    3.8538

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1197724E+00  (-0.4175778E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.9804306 magnetization 

  free energy =  -0.143018653952E+04  energy without entropy=  -0.143016354943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0792
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6306: real time    3.6311
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0071: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7619: real time    3.8067

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9279465E-02  (-0.9864206E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.9720664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2299  2.0889  2.0889  1.6752  1.6752  1.3173  1.3173  1.1964  1.0065  0.8948
  0.8948  0.7120  0.7120  0.8023  0.4843  0.4843  0.7080  0.6218  0.6218  0.4350
  0.4350  0.2318  0.2661  0.3828  0.3828  0.4426  0.4426  0.5360  0.3313  0.3313
  0.4179  0.4179  0.4721  0.4429  0.3543  0.3989

  free energy =  -0.143019581899E+04  energy without entropy=  -0.143017302245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0849
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3594: real time    3.3599
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0647: real time    0.0649
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4924: real time    3.5428

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3961490E-03  (-0.5319753E-03)
 number of electron     895.9999762 magnetization 
 augmentation part      199.9739356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.2306  2.1144  2.1144  1.6809  1.6809  1.3226  1.3226  1.2539  1.0148  0.8941
  0.8941  0.7360  0.7360  0.4772  0.4772  0.7584  0.7584  0.6437  0.6437  0.4222
  0.4222  0.4856  0.4856  0.2449  0.2491  0.5170  0.5170  0.3695  0.3695  0.4248
  0.4248  0.3317  0.3317  0.3517  0.4415  0.4098  0.4098

  free energy =  -0.143019621514E+04  energy without entropy=  -0.143017360271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2647(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0851
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2701: real time    2.2704
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3499: real time    2.3834

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4005182E-04  (-0.5979956E-04)
 number of electron     895.9999762 magnetization 
 augmentation part      199.9739356 magnetization 

  free energy =  -0.143019625519E+04  energy without entropy=  -0.143017359189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5581: real time    0.5585
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17066.19010-17378.04727-16938.65072    -8.51796  -581.51779  -136.14447
  Hartree  2613.76361  2415.53214  2794.81802   -39.48253  -445.79331  -107.65170
  E(xc)   -3998.97801 -3997.79564 -3997.42339     2.38518    -3.27609     0.00359
  Local    2172.40281  2679.03998  1869.07379    53.76486  1039.02696   246.61901
  n-local -2695.35587 -2695.35587 -2695.35587     0.00000     0.00000     0.00000
  augment  1409.24327  1409.24327  1409.24327     0.00000     0.00000     0.00000
  Kinetic 10537.92590 10533.40314 10521.37848    -6.99224    -8.51868    -2.98330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.81987    -9.61172   -12.54789     1.15732    -0.07891    -0.15687
  in kB      -2.00312    -6.82776    -8.91350     0.82211    -0.05606    -0.11143
  external pressure =       -5.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.74 kB
  Total+kin.    16.736      11.724       9.749      -1.315      -0.981      -2.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.19625519 eV

  energy  without entropy=    -1430.17359189  energy(sigma->0) =    -1430.18870076
 
 d Force =-0.1095914E+00[-0.265E+00, 0.458E-01]  d Energy =-0.1100975E+00 0.506E-03
 d Force = 0.3081003E+01[ 0.698E+00, 0.546E+01]  d Ewald  = 0.3081024E+01-0.208E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.196255  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.797568 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5314: real time    0.6053
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4636.97       4578.05

    ORTHCH:  cpu time    0.2570: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3722: real time   15.6780


--------------------------------------- Iteration   2648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0809
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7354: real time    3.7358
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0627
    MIXING:  cpu time    0.0025: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.9117

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1326865E+00  (-0.5225991E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.9711642 magnetization 

  free energy =  -0.143006352867E+04  energy without entropy=  -0.143003734992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0822
    SETDIJ:  cpu time    0.0242: real time    0.0249
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8296

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1029191E-01  (-0.1086130E-01)
 number of electron     895.9999888 magnetization 
 augmentation part      199.9661644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.2189  2.1244  2.1244  1.6371  1.6371  1.3788  1.3788  1.1993  1.0768  0.9764
  0.9764  0.8175  0.8175  0.4723  0.4723  0.7012  0.7012  0.7066  0.7066  0.6331
  0.6331  0.4457  0.4457  0.4664  0.4664  0.4968  0.4968  0.2384  0.2384  0.3668
  0.3668  0.3934  0.3934  0.4062  0.4062  0.3762  0.3563  0.3563  0.3143

  free energy =  -0.143007382058E+04  energy without entropy=  -0.143004755750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0601
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3973: real time    3.3976
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5253: real time    3.5519

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4741568E-03  (-0.5804985E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.9673639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.2954  1.9554  1.9554  1.5224  1.5224  1.3982  1.3982  1.2580  1.2580  0.8543
  0.8543  0.6981  0.6981  0.7268  0.7268  0.5663  0.5663  0.5445  0.3585  0.3585
  0.4698  0.4698  0.4278  0.4278  0.4778  0.2822  0.2822  0.3502  0.3502  0.3905
  0.3905  0.3176  0.3727  0.3727  0.4064

  free energy =  -0.143007429474E+04  energy without entropy=  -0.143004803891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2648(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2894: real time    2.2897
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3508: real time    2.3788

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4476261E-04  (-0.6727378E-04)
 number of electron     895.9999888 magnetization 
 augmentation part      199.9673639 magnetization 

  free energy =  -0.143007433950E+04  energy without entropy=  -0.143004799408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5574: real time    0.5578
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.33974-17376.09335-16936.57935     9.15073  -572.94051  -144.87438
  Hartree  2609.83090  2414.13707  2797.89201   -25.59559  -442.78073  -112.54902
  E(xc)   -3998.73114 -3997.69164 -3997.11792     2.46872    -2.89111    -0.04782
  Local    2183.23336  2678.40058  1863.59314    22.34082  1026.90101   259.99445
  n-local -2695.47499 -2695.47499 -2695.47499     0.00000     0.00000     0.00000
  augment  1409.24459  1409.24459  1409.24459     0.00000     0.00000     0.00000
  Kinetic 10537.74710 10532.95711 10520.99927    -7.45059    -8.71614    -2.85019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.12140   -10.15211   -13.07474     0.91410    -0.42747    -0.32696
  in kB      -2.21731    -7.21164    -9.28775     0.64934    -0.30366    -0.23226
  external pressure =       -6.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.41 kB
  Total+kin.    16.666      11.237       9.326      -1.473      -1.068      -2.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.07433950 eV

  energy  without entropy=    -1430.04799408  energy(sigma->0) =    -1430.06555769
 
 d Force =-0.1214594E+00[-0.277E+00, 0.344E-01]  d Energy =-0.1219157E+00 0.456E-03
 d Force = 0.3124474E+01[ 0.692E+00, 0.556E+01]  d Ewald  = 0.3124414E+01 0.596E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.074339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.675652 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5267: real time    0.6351
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4636.12       4577.48

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4741: real time   15.8052


--------------------------------------- Iteration   2649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0771
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7409: real time    3.7412
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8669: real time    3.9080

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1479454E+00  (-0.6771709E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.9667926 magnetization 

  free energy =  -0.142992634938E+04  energy without entropy=  -0.142989815762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.1186
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8614

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1169289E-01  (-0.1225557E-01)
 number of electron     896.0000172 magnetization 
 augmentation part      199.9618626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2959  2.0239  2.0239  1.6908  1.6908  1.2839  1.2839  1.1925  1.1925  0.9723
  0.9723  0.8508  0.8508  0.6793  0.6793  0.6735  0.6735  0.3575  0.3575  0.4283
  0.4283  0.4832  0.4832  0.5357  0.5357  0.2626  0.3723  0.3723  0.3068  0.3068
  0.4417  0.4417  0.4647  0.3710  0.3710  0.3875  0.3875

  free energy =  -0.142993804226E+04  energy without entropy=  -0.142990980340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0734
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4909: real time    3.4912
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6197: real time    3.6588

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5200940E-03  (-0.6878543E-03)
 number of electron     896.0000172 magnetization 
 augmentation part      199.9622117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.2952  2.0255  2.0255  1.6942  1.6942  1.2887  1.2887  1.1993  1.1993  1.0278
  1.0278  0.8642  0.8642  0.7098  0.7098  0.6565  0.6565  0.5198  0.5198  0.4378
  0.4378  0.2239  0.3897  0.3897  0.4689  0.4689  0.5032  0.3779  0.3779  0.2955
  0.2955  0.4344  0.4344  0.3632  0.3632  0.4095  0.4095  0.4066

  free energy =  -0.142993856236E+04  energy without entropy=  -0.142991055653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2649(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3271: real time    2.3277
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3990: real time    2.4217

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3236134E-04  (-0.7894497E-04)
 number of electron     896.0000172 magnetization 
 augmentation part      199.9622117 magnetization 

  free energy =  -0.142993859472E+04  energy without entropy=  -0.142991041649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5696: real time    0.5700
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.01546-17372.76254-16935.22353    26.48255  -563.82194  -154.41312
  Hartree  2605.96402  2414.08667  2799.97273   -11.88745  -439.35663  -117.65064
  E(xc)   -3998.47831 -3997.59022 -3996.81601     2.57519    -2.50633    -0.08171
  Local    2194.62831  2675.12348  1859.84565    -8.69818  1013.68397   274.23989
  n-local -2695.64519 -2695.64519 -2695.64519     0.00000     0.00000     0.00000
  augment  1409.24879  1409.24879  1409.24879     0.00000     0.00000     0.00000
  Kinetic 10537.55708 10532.50088 10520.74881    -7.84812    -8.73756    -2.66908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.37224   -10.66960   -13.50022     0.62398    -0.73850    -0.57466
  in kB      -2.39550    -7.57923    -9.58999     0.44325    -0.52460    -0.40822
  external pressure =       -6.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.12 kB
  Total+kin.    16.627      10.784       8.960      -1.623      -1.109      -2.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.93859472 eV

  energy  without entropy=    -1429.91041649  energy(sigma->0) =    -1429.92920198
 
 d Force =-0.1352197E+00[-0.291E+00, 0.204E-01]  d Energy =-0.1357448E+00 0.525E-03
 d Force = 0.2989450E+01[ 0.508E+00, 0.547E+01]  d Ewald  = 0.2989262E+01 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.938595  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.539907 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5288: real time    0.6049
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4635.84       4576.50

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6263: real time   15.9684


--------------------------------------- Iteration   2650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0725
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7837: real time    3.7840
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9108: real time    3.9479

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1627544E+00  (-0.6868998E-02)
 number of electron     896.0000416 magnetization 
 augmentation part      199.9615639 magnetization 

  free energy =  -0.142977580794E+04  energy without entropy=  -0.142974842930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0621
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6432: real time    3.6435
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7749: real time    3.8006

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1182733E-01  (-0.1239998E-01)
 number of electron     896.0000416 magnetization 
 augmentation part      199.9534565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.2222  2.0903  1.7589  1.7589  1.3580  1.3580  1.3474  1.1047  1.1047  1.0652
  0.7807  0.7807  0.7228  0.7228  0.5866  0.5866  0.6170  0.6170  0.4930  0.4930
  0.4261  0.4261  0.2502  0.2502  0.3771  0.3771  0.2754  0.3197  0.3827  0.3827
  0.4184  0.4184  0.3880  0.4356  0.4356

  free energy =  -0.142978763527E+04  energy without entropy=  -0.142976041319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.0888
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.4586: real time    3.4590
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5845: real time    3.6416

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5377194E-03  (-0.6842399E-03)
 number of electron     896.0000416 magnetization 
 augmentation part      199.9559953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2464  2.0874  1.8064  1.8064  1.3251  1.3251  1.3909  1.2373  1.1072  1.1072
  0.7987  0.7987  0.7444  0.7444  0.6352  0.6352  0.6099  0.6099  0.5126  0.5126
  0.4250  0.4250  0.2344  0.2450  0.3447  0.3447  0.2924  0.4108  0.4108  0.3696
  0.3696  0.4201  0.4201  0.4661  0.4373  0.3844

  free energy =  -0.142978817299E+04  energy without entropy=  -0.142976104540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2650(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0628
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.4324: real time    2.4327
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4946: real time    2.5233

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.5026475E-04  (-0.8967001E-04)
 number of electron     896.0000416 magnetization 
 augmentation part      199.9559953 magnetization 

  free energy =  -0.142978822325E+04  energy without entropy=  -0.142976118478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5542: real time    0.5544
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17089.07031-17368.04535-16934.56943    43.28387  -554.24844  -164.55618
  Hartree  2601.75142  2415.21486  2801.23109     1.74343  -435.68232  -122.82906
  E(xc)   -3998.23911 -3997.50157 -3996.53210     2.70153    -2.12776    -0.09912
  Local    2206.78417  2669.30627  1857.59216   -39.27406   999.62767   289.03580
  n-local -2695.94207 -2695.94207 -2695.94207     0.00000     0.00000     0.00000
  augment  1409.21863  1409.21863  1409.21863     0.00000     0.00000     0.00000
  Kinetic 10537.40886 10532.05130 10520.64379    -8.18008    -8.55947    -2.44901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.71989   -11.32941   -13.98941     0.27470    -0.99032    -0.89758
  in kB      -2.64246    -8.04794    -9.93749     0.19513    -0.70348    -0.63760
  external pressure =       -6.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     11.77 kB
  Total+kin.    16.510      10.253       8.535      -1.776      -1.092      -2.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.78822325 eV

  energy  without entropy=    -1429.76118478  energy(sigma->0) =    -1429.77921043
 
 d Force =-0.1499146E+00[-0.306E+00, 0.569E-02]  d Energy =-0.1503715E+00 0.457E-03
 d Force = 0.2683579E+01[ 0.156E+00, 0.521E+01]  d Ewald  = 0.2683233E+01 0.346E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.788223  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.389536 eV

  maximum distance moved by ions :      0.32E-02

    WAVPRE:  cpu time    0.5251: real time    0.6505
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4636.69       4579.73

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6908: real time   16.0500


--------------------------------------- Iteration   2651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0634
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7978: real time    3.7982
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9249: real time    3.9521

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1772554E+00  (-0.6104613E-02)
 number of electron     896.0000480 magnetization 
 augmentation part      199.9543974 magnetization 

  free energy =  -0.142961091757E+04  energy without entropy=  -0.142958811876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0680
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7831: real time    3.8091

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1140909E-01  (-0.1200951E-01)
 number of electron     896.0000480 magnetization 
 augmentation part      199.9470978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.2492  2.0759  1.7568  1.7568  1.4278  1.4278  1.3407  1.2221  1.2221  1.1220
  0.9946  0.9946  0.8700  0.8700  0.6543  0.6543  0.6288  0.2202  0.2202  0.5206
  0.5206  0.3871  0.3871  0.5106  0.5106  0.3974  0.3974  0.4478  0.4478  0.3062
  0.3062  0.4184  0.4184  0.4332  0.3868  0.3868  0.3893  0.3893

  free energy =  -0.142962232665E+04  energy without entropy=  -0.142959948687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0783
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3301: real time    3.3305
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4577: real time    3.5033

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4952986E-03  (-0.6192277E-03)
 number of electron     896.0000480 magnetization 
 augmentation part      199.9489702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.2497  2.0531  1.7772  1.7772  1.4539  1.4539  1.3487  1.1776  1.1776  1.1127
  0.9618  0.9618  1.0034  1.0034  0.6587  0.6587  0.6576  0.4718  0.4718  0.5439
  0.5439  0.2095  0.3894  0.3894  0.2681  0.2816  0.2816  0.3990  0.3990  0.4800
  0.4800  0.4294  0.4294  0.4042  0.4042  0.3750  0.3750  0.4413  0.4019

  free energy =  -0.142962282195E+04  energy without entropy=  -0.142959986303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2651(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0620
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2948: real time    2.2950
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3660: real time    2.3850

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.6191092E-04  (-0.7442823E-04)
 number of electron     896.0000480 magnetization 
 augmentation part      199.9489702 magnetization 

  free energy =  -0.142962288386E+04  energy without entropy=  -0.142959996109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.35963-17361.93050-16934.61408    59.35610  -544.29085  -175.08619
  Hartree  2597.15080  2417.73798  2801.52719    15.10342  -431.74253  -127.82216
  E(xc)   -3998.01778 -3997.42909 -3996.27170     2.84163    -1.75837    -0.09908
  Local    2219.61069  2660.67872  1856.95003   -69.02968   984.79076   303.90790
  n-local -2696.32695 -2696.32695 -2696.32695     0.00000     0.00000     0.00000
  augment  1409.13547  1409.13547  1409.13547     0.00000     0.00000     0.00000
  Kinetic 10537.31962 10531.64451 10520.72920    -8.42296    -8.16082    -2.20980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.11926   -12.12133   -14.50231    -0.15149    -1.16179    -1.30934
  in kB      -2.92615    -8.61049   -10.30184    -0.10761    -0.82529    -0.93010
  external pressure =       -7.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     11.36 kB
  Total+kin.    16.345       9.654       8.078      -1.949      -1.006      -2.857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.62288386 eV

  energy  without entropy=    -1429.59996109  energy(sigma->0) =    -1429.61524294
 
 d Force =-0.1649927E+00[-0.320E+00,-0.984E-02]  d Energy =-0.1653394E+00 0.347E-03
 d Force = 0.2219309E+01[-0.351E+00, 0.479E+01]  d Ewald  = 0.2218759E+01 0.551E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1426


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.622884  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.224196 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5292: real time    0.6531
    FEWALD:  cpu time    0.0085: real time    0.5461

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4637.11       4578.89

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4697: real time   16.3569


--------------------------------------- Iteration   2652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0843
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7900: real time    3.7903
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9168: real time    3.9653

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1912277E+00  (-0.6782357E-02)
 number of electron     896.0000405 magnetization 
 augmentation part      199.9478625 magnetization 

  free energy =  -0.142943159422E+04  energy without entropy=  -0.142941508909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0621
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6189: real time    3.6192
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7571: real time    3.7766

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1105416E-01  (-0.1185159E-01)
 number of electron     896.0000405 magnetization 
 augmentation part      199.9443975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1403  1.8546  1.6323  1.6323  1.4053  1.3275  1.3275  1.2899  1.2899  1.0772
  1.0772  0.8889  0.7159  0.7159  0.7349  0.7349  0.1666  0.5642  0.5642  0.3707
  0.3707  0.4898  0.4898  0.4631  0.4631  0.3640  0.3640  0.2919  0.4244  0.4244
  0.3125  0.3565  0.3565  0.4149  0.3832  0.3957

  free energy =  -0.142944264837E+04  energy without entropy=  -0.142942603714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4734: real time    3.4737
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6109: real time    3.6293

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4942363E-03  (-0.6915279E-03)
 number of electron     896.0000405 magnetization 
 augmentation part      199.9449372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.1438  1.8301  1.8301  1.4873  1.4873  1.3468  1.3468  1.2817  1.2817  1.0970
  1.0970  0.8614  0.7698  0.7698  0.6762  0.6762  0.6482  0.6482  0.4899  0.4899
  0.2016  0.3873  0.3873  0.4650  0.4650  0.3551  0.3551  0.4300  0.4300  0.2906
  0.3007  0.3315  0.3728  0.3728  0.4026  0.3841  0.3919

  free energy =  -0.142944314261E+04  energy without entropy=  -0.142942654864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2652(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0766
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3804: real time    2.3807
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4564: real time    2.4851

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3240844E-04  (-0.7947556E-04)
 number of electron     896.0000405 magnetization 
 augmentation part      199.9449372 magnetization 

  free energy =  -0.142944317502E+04  energy without entropy=  -0.142942655536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0664
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.74325-17354.41063-16935.36294    74.50128  -534.00635  -185.78132
  Hartree  2592.84915  2421.30144  2801.39547    27.96567  -427.70101  -132.75540
  E(xc)   -3997.79862 -3997.35283 -3996.02174     2.98960    -1.40095    -0.08462
  Local    2232.44135  2649.80754  1857.58342   -97.48903   969.46189   318.83031
  n-local -2696.89460 -2696.89460 -2696.89460     0.00000     0.00000     0.00000
  augment  1409.07959  1409.07959  1409.07959     0.00000     0.00000     0.00000
  Kinetic 10537.29991 10531.29198 10520.99814    -8.55910    -7.56176    -1.95524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.39794   -12.80899   -14.85414    -0.59158    -1.20818    -1.74627
  in kB      -3.12411    -9.09897   -10.55176    -0.42023    -0.85824    -1.24048
  external pressure =       -7.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     11.04 kB
  Total+kin.    16.250       9.158       7.721      -2.105      -0.821      -3.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.44317502 eV

  energy  without entropy=    -1429.42655536  energy(sigma->0) =    -1429.43763513
 
 d Force =-0.1790027E+00[-0.333E+00,-0.247E-01]  d Energy =-0.1797088E+00 0.706E-03
 d Force = 0.1613306E+01[-0.996E+00, 0.422E+01]  d Ewald  = 0.1612515E+01 0.791E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0761: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.443175  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.044488 eV

  maximum distance moved by ions :      0.31E-02

    WAVPRE:  cpu time    0.5281: real time    0.6614
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4637.25       4578.33

    ORTHCH:  cpu time    0.2548: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6717: real time   17.5132


--------------------------------------- Iteration   2653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8114: real time    3.8117
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9362: real time    3.9646

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2036177E+00  (-0.6888969E-02)
 number of electron     896.0000258 magnetization 
 augmentation part      199.9484358 magnetization 

  free energy =  -0.142923952487E+04  energy without entropy=  -0.142923031042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6368: real time    3.6372
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.7999

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1112864E-01  (-0.1176536E-01)
 number of electron     896.0000258 magnetization 
 augmentation part      199.9432264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.0648  1.9584  1.6728  1.6728  1.5845  1.3428  1.3428  1.3565  1.2012  1.2012
  0.9199  0.9199  0.9413  0.9413  0.6957  0.6957  0.7140  0.5801  0.5354  0.5354
  0.2135  0.4812  0.4812  0.3706  0.3706  0.4638  0.4638  0.3505  0.3505  0.3355
  0.3355  0.2996  0.3159  0.4015  0.4015  0.4458  0.4126  0.4022  0.3822

  free energy =  -0.142925065351E+04  energy without entropy=  -0.142924160609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3766: real time    3.3769
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5053: real time    3.5330

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4861986E-03  (-0.6356937E-03)
 number of electron     896.0000258 magnetization 
 augmentation part      199.9432683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.0364  1.8814  1.8814  1.6072  1.6072  1.2463  1.2463  1.0543  1.0543  0.9773
  0.9773  0.9456  0.6690  0.6690  0.6898  0.6898  0.6000  0.5201  0.5201  0.3959
  0.3959  0.4386  0.4386  0.4077  0.4077  0.2676  0.2676  0.3018  0.3018  0.3410
  0.3410  0.4174  0.4174  0.3986  0.3890

  free energy =  -0.142925113971E+04  energy without entropy=  -0.142924215097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2653(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0740
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4309: real time    2.4311
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5100: real time    2.5327

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.6500621E-04  (-0.8260284E-04)
 number of electron     896.0000258 magnetization 
 augmentation part      199.9432683 magnetization 

  free energy =  -0.142925120472E+04  energy without entropy=  -0.142924211534E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5625: real time    0.5629
    STRESS:  cpu time    0.1944: real time    0.1944
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.08598-17345.48926-16936.82747    88.52648  -523.44296  -196.42221
  Hartree  2588.80152  2426.64526  2799.80557    40.27586  -423.54001  -137.54451
  E(xc)   -3997.59165 -3997.27864 -3995.78651     3.13782    -1.05518    -0.05076
  Local    2245.10568  2635.81435  1860.47517  -124.41889   953.74208   333.51775
  n-local -2697.61817 -2697.61817 -2697.61817     0.00000     0.00000     0.00000
  augment  1409.02544  1409.02544  1409.02544     0.00000     0.00000     0.00000
  Kinetic 10537.34731 10530.98909 10521.45692    -8.57322    -6.80521    -1.71779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.64732   -13.54342   -15.10053    -1.05194    -1.10128    -2.21752
  in kB      -3.30126    -9.62068   -10.72679    -0.74726    -0.78230    -1.57523
  external pressure =       -7.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.75 kB
  Total+kin.    16.159       8.664       7.424      -2.254      -0.521      -3.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.25120472 eV

  energy  without entropy=    -1429.24211534  energy(sigma->0) =    -1429.24817493
 
 d Force =-0.1911859E+00[-0.345E+00,-0.376E-01]  d Energy =-0.1919703E+00 0.784E-03
 d Force = 0.8872911E+00[-0.175E+01, 0.353E+01]  d Ewald  = 0.8862451E+00 0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.251205  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.852517 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5348: real time    0.6285
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4635.98       4578.05

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6600: real time   15.9569


--------------------------------------- Iteration   2654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0599
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.8222: real time    3.8225
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9478: real time    3.9713

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2130377E+00  (-0.6226946E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9457877 magnetization 

  free energy =  -0.142903810204E+04  energy without entropy=  -0.142903693377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0757
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6481: real time    3.6488
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7768: real time    3.8194

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1153658E-01  (-0.1216715E-01)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9425669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.0441  2.0441  1.6781  1.6781  1.6754  1.3027  1.3027  1.0653  1.0653  1.0583
  0.9684  0.9684  0.6816  0.6816  0.7427  0.7427  0.7128  0.5622  0.5622  0.3751
  0.3751  0.4241  0.4241  0.5033  0.2665  0.2665  0.3003  0.3003  0.4640  0.4640
  0.3748  0.3748  0.4207  0.4207  0.3486  0.3873  0.4037

  free energy =  -0.142904963862E+04  energy without entropy=  -0.142904816811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0759
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3828: real time    3.3831
       DOS:  cpu time    0.0022: real time    2.0616
    CHARGE:  cpu time    0.0588: real time    0.0602
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5199: real time    5.6131

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4887767E-03  (-0.6369020E-03)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9419780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.0432  2.0432  1.6911  1.6911  1.6638  1.3025  1.3025  1.0200  1.0200  1.0763
  0.9877  0.9877  0.8446  0.8446  0.7182  0.7182  0.7213  0.5627  0.5627  0.3485
  0.3485  0.2584  0.2584  0.4973  0.4973  0.2914  0.2914  0.4305  0.4305  0.3778
  0.3778  0.3555  0.3555  0.4694  0.4227  0.4227  0.4115  0.4364

  free energy =  -0.142905012739E+04  energy without entropy=  -0.142904881287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2654(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0713
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3854: real time    2.3857
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4541: real time    2.4857

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4641884E-04  (-0.7361798E-04)
 number of electron     896.0000088 magnetization 
 augmentation part      199.9419780 magnetization 

  free energy =  -0.142905017381E+04  energy without entropy=  -0.142904882898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0665: real time    0.0666
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5549: real time    0.5553
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.25956-17335.17944-16939.02527   101.24853  -512.64358  -206.79954
  Hartree  2585.13739  2432.99379  2798.31785    51.73535  -419.28361  -142.08532
  E(xc)   -3997.40117 -3997.21269 -3995.57393     3.28068    -0.72574    -0.00026
  Local    2257.37205  2619.54107  1864.06992  -149.27570   937.67790   347.68062
  n-local -2698.45112 -2698.45112 -2698.45112     0.00000     0.00000     0.00000
  augment  1408.96141  1408.96141  1408.96141     0.00000     0.00000     0.00000
  Kinetic 10537.40683 10530.74803 10522.06640    -8.47386    -5.92481    -1.48417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.86564   -14.23042   -15.26622    -1.48500    -0.89984    -2.68867
  in kB      -3.45635   -10.10870   -10.84449    -1.05488    -0.63921    -1.90992
  external pressure =       -8.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.49 kB
  Total+kin.    16.070       8.238       7.171      -2.371      -0.151      -3.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.05017381 eV

  energy  without entropy=    -1429.04882898  energy(sigma->0) =    -1429.04972554
 
 d Force =-0.2004920E+00[-0.353E+00,-0.483E-01]  d Energy =-0.2010309E+00 0.539E-03
 d Force = 0.6277553E-01[-0.261E+01, 0.273E+01]  d Ewald  = 0.6150370E-01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1273


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.050174  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.651486 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5336: real time    0.6260
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4638.23       4575.38

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6456: real time   18.0332


--------------------------------------- Iteration   2655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0594
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8133: real time    3.8136
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9396: real time    3.9624

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2171620E+00  (-0.5412013E-02)
 number of electron     895.9999941 magnetization 
 augmentation part      199.9454584 magnetization 

  free energy =  -0.142883296538E+04  energy without entropy=  -0.142883850424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6274: real time    3.6278
       DOS:  cpu time    0.0018: real time    0.0052
    CHARGE:  cpu time    0.0580: real time    0.0648
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7645: real time    3.8006

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1066768E-01  (-0.1131020E-01)
 number of electron     895.9999941 magnetization 
 augmentation part      199.9400662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7544
  2.0289  1.8007  1.6760  1.6760  1.3227  1.3227  1.3264  1.0742  1.0742  1.0084
  1.0084  0.7986  0.7986  0.6683  0.6683  0.5705  0.5705  0.5289  0.5289  0.4918
  0.4918  0.3930  0.3930  0.3979  0.3979  0.2505  0.3534  0.3534  0.2925  0.2925
  0.3119  0.3119  0.3730  0.4249  0.4249

  free energy =  -0.142884363306E+04  energy without entropy=  -0.142884917089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0758
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4594: real time    3.4597
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5984: real time    3.6276

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4471978E-03  (-0.5941826E-03)
 number of electron     895.9999941 magnetization 
 augmentation part      199.9410892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  1.9641  1.9212  1.6641  1.6641  1.3379  1.3379  1.2383  1.1197  1.1197  1.0082
  1.0082  0.8260  0.8260  0.7390  0.7390  0.6130  0.6130  0.4940  0.4940  0.3986
  0.3986  0.4824  0.4824  0.4149  0.4149  0.2738  0.2738  0.3160  0.3160  0.4071
  0.4071  0.3453  0.3453  0.3217  0.4241  0.3633

  free energy =  -0.142884408026E+04  energy without entropy=  -0.142884962240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2655(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0602
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2974: real time    2.2977
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3668: real time    2.3848

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4834306E-04  (-0.7072103E-04)
 number of electron     895.9999941 magnetization 
 augmentation part      199.9410892 magnetization 

  free energy =  -0.142884412860E+04  energy without entropy=  -0.142884977864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5546: real time    0.5550
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.14251-17323.51482-16941.97016   112.49877  -501.64845  -216.71940
  Hartree  2581.58125  2440.53983  2795.46150    62.19896  -414.79261  -146.31103
  E(xc)   -3997.23329 -3997.15867 -3995.39112     3.41237    -0.41146     0.06655
  Local    2269.25505  2600.65708  1869.76566  -171.74018   921.23139   361.06600
  n-local -2699.35687 -2699.35687 -2699.35687     0.00000     0.00000     0.00000
  augment  1408.86180  1408.86180  1408.86180     0.00000     0.00000     0.00000
  Kinetic 10537.49930 10530.56238 10522.82395    -8.26122    -4.98696    -1.27144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.16675   -15.04075   -15.43672    -1.89129    -0.60809    -3.16933
  in kB      -3.67024   -10.68432   -10.96560    -1.34349    -0.43196    -2.25136
  external pressure =       -8.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.19 kB
  Total+kin.    15.898       7.761       6.904      -2.464       0.283      -3.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.84412860 eV

  energy  without entropy=    -1428.84977864  energy(sigma->0) =    -1428.84601195
 
 d Force =-0.2055129E+00[-0.356E+00,-0.550E-01]  d Energy =-0.2060452E+00 0.532E-03
 d Force =-0.8351577E+00[-0.353E+01, 0.186E+01]  d Ewald  =-0.8366603E+00 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.844129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.445441 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5253: real time    0.5984
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4639.22       4575.38

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.5962: real time   15.8780


--------------------------------------- Iteration   2656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0614
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7848: real time    3.7852
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9103: real time    3.9363

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2179325E+00  (-0.6129294E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9425472 magnetization 

  free energy =  -0.142862614773E+04  energy without entropy=  -0.142863706199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0690
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6751: real time    3.6755
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8118: real time    3.8395

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1139748E-01  (-0.1207073E-01)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9390823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7529
  1.9351  1.9351  1.6753  1.6753  1.3387  1.3387  1.2438  1.2438  1.1284  0.9915
  0.9915  1.0432  1.0432  0.7381  0.7381  0.5394  0.5394  0.6156  0.5285  0.5285
  0.5177  0.5177  0.3965  0.3965  0.4243  0.4243  0.4856  0.2439  0.2633  0.2906
  0.2906  0.3423  0.3423  0.4047  0.4047  0.3629  0.3629  0.3297

  free energy =  -0.142863754522E+04  energy without entropy=  -0.142864853198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0819
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3814: real time    3.3817
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5289: real time    3.5589

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5125779E-03  (-0.6180107E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9400050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  1.9558  1.9558  1.6594  1.6594  1.3633  1.3633  1.2642  1.2642  1.0925  1.0925
  1.1671  0.9418  0.9418  0.8207  0.8207  0.5434  0.5434  0.6807  0.6241  0.6241
  0.4674  0.4674  0.3983  0.3983  0.4858  0.4599  0.4522  0.4522  0.3787  0.3787
  0.2477  0.2792  0.2792  0.3338  0.3338  0.3039  0.3462  0.3462  0.3541

  free energy =  -0.142863805780E+04  energy without entropy=  -0.142864888488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2656(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0798
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3527: real time    2.3530
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4280: real time    2.4603

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3451551E-04  (-0.7519514E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.9400050 magnetization 

  free energy =  -0.142863809231E+04  energy without entropy=  -0.142864889344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0627: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.62205-17310.55362-16945.67194   122.12719  -490.49714  -226.00790
  Hartree  2578.30742  2449.36341  2792.10706    71.61285  -410.38659  -150.25301
  E(xc)   -3997.08270 -3997.11172 -3995.23419     3.53273    -0.11552     0.14452
  Local    2280.54743  2579.21734  1876.72982  -191.52947   904.79415   373.55426
  n-local -2700.29374 -2700.29374 -2700.29374     0.00000     0.00000     0.00000
  augment  1408.73534  1408.73534  1408.73534     0.00000     0.00000     0.00000
  Kinetic 10537.58258 10530.38402 10523.69155    -7.95407    -4.04036    -1.05259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.45720   -15.89044   -15.56759    -2.21077    -0.24547    -3.61472
  in kB      -3.87657   -11.28791   -11.05856    -1.57044    -0.17437    -2.56775
  external pressure =       -8.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      9.89 kB
  Total+kin.    15.709       7.292       6.657      -2.501       0.763      -3.904


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.63809231 eV

  energy  without entropy=    -1428.64889344  energy(sigma->0) =    -1428.64169269
 
 d Force =-0.2055985E+00[-0.354E+00,-0.568E-01]  d Energy =-0.2060363E+00 0.438E-03
 d Force =-0.1778249E+01[-0.448E+01, 0.928E+00]  d Ewald  =-0.1779946E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1830


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.638092  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.239405 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5398: real time    0.7279
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4640.20       4572.14

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6314: real time   16.0985


--------------------------------------- Iteration   2657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1044
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7679: real time    3.7683
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8939: real time    3.9625

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2127068E+00  (-0.6247464E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.9421982 magnetization 

  free energy =  -0.142842535101E+04  energy without entropy=  -0.142843917973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0652: real time    0.1036
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6599: real time    3.6602
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8187: real time    3.8583

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1115319E-01  (-0.1184210E-01)
 number of electron     896.0000167 magnetization 
 augmentation part      199.9408721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  2.0355  1.9220  1.6828  1.6828  1.3559  1.3559  1.1458  1.1458  1.1863  0.9766
  0.8775  0.8775  0.7907  0.7907  0.6755  0.6755  0.4975  0.4975  0.5282  0.2374
  0.2374  0.3946  0.3946  0.4406  0.4406  0.3349  0.3349  0.4679  0.3484  0.3484
  0.3879  0.3879  0.3425  0.4275  0.3842  0.3842

  free energy =  -0.142843650420E+04  energy without entropy=  -0.142845031767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3838: real time    3.3841
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5174: real time    3.5444

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4537416E-03  (-0.6157630E-03)
 number of electron     896.0000167 magnetization 
 augmentation part      199.9405890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7480
  2.0208  1.9474  1.6876  1.6876  1.4137  1.4137  1.1656  1.1656  1.1946  0.9512
  0.8715  0.8715  0.8032  0.8032  0.6533  0.6533  0.5593  0.5593  0.4813  0.4813
  0.3268  0.3268  0.4321  0.4321  0.2408  0.2761  0.2761  0.4650  0.4650  0.3558
  0.3558  0.3866  0.3866  0.4257  0.4257  0.3742  0.3412

  free energy =  -0.142843695794E+04  energy without entropy=  -0.142845065404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2657(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0615
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3958: real time    2.3983
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4667: real time    2.4883

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4296045E-04  (-0.6798786E-04)
 number of electron     896.0000167 magnetization 
 augmentation part      199.9405890 magnetization 

  free energy =  -0.142843700091E+04  energy without entropy=  -0.142845067511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5667: real time    0.5675
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0430: real time    0.0432
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.59278-17296.38157-16950.13285   130.00718  -479.23006  -234.51725
  Hartree  2575.67023  2459.95612  2787.82011    79.64011  -405.93382  -153.72120
  E(xc)   -3996.93431 -3997.05309 -3995.08449     3.63800     0.16913     0.23334
  Local    2290.85636  2554.86926  1885.53580  -208.13483   888.33228   384.78685
  n-local -2701.20720 -2701.20720 -2701.20720     0.00000     0.00000     0.00000
  augment  1408.62640  1408.62640  1408.62640     0.00000     0.00000     0.00000
  Kinetic 10537.64341 10530.20211 10524.62637    -7.58590    -3.16326    -0.82603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.56937   -16.61945   -15.44732    -2.43544     0.17427    -4.04428
  in kB      -3.95625   -11.80576   -10.97313    -1.73003     0.12380    -2.87289
  external pressure =       -8.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      9.72 kB
  Total+kin.    15.619       6.944       6.585      -2.483       1.276      -4.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.43700091 eV

  energy  without entropy=    -1428.45067511  energy(sigma->0) =    -1428.44155897
 
 d Force =-0.2005974E+00[-0.348E+00,-0.534E-01]  d Energy =-0.2010914E+00 0.494E-03
 d Force =-0.2738620E+01[-0.545E+01,-0.232E-01]  d Ewald  =-0.2740481E+01 0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.437001  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.038313 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5315: real time    0.6072
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36880.03 KBytes
  max/ min on nodes  :       4641.47       4572.28

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6519: real time   15.9664


--------------------------------------- Iteration   2658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0811
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8162: real time    3.8166
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9462: real time    3.9886

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2014626E+00  (-0.5802558E-02)
 number of electron     896.0000251 magnetization 
 augmentation part      199.9447973 magnetization 

  free energy =  -0.142823549533E+04  energy without entropy=  -0.142824824729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0835
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6457: real time    3.6461
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8262

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1016468E-01  (-0.1091109E-01)
 number of electron     896.0000252 magnetization 
 augmentation part      199.9410476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7537
  2.0615  2.0615  1.6936  1.6936  1.4338  1.4338  1.2469  1.2469  1.0537  0.9842
  0.9842  0.8669  0.8669  0.6740  0.6740  0.7082  0.7082  0.7397  0.5231  0.5231
  0.2355  0.2355  0.3542  0.3542  0.5270  0.4907  0.4907  0.4272  0.4272  0.3137
  0.3137  0.3903  0.3903  0.3582  0.3582  0.3305  0.4162  0.4162  0.3881

  free energy =  -0.142824566001E+04  energy without entropy=  -0.142825871883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0600
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4158: real time    3.4161
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5523: real time    3.5708

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4306084E-03  (-0.6020386E-03)
 number of electron     896.0000251 magnetization 
 augmentation part      199.9411788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7501
  2.1261  2.1261  1.5820  1.5820  1.5108  1.2799  1.2799  1.0720  1.0720  0.8576
  0.8576  0.7458  0.7458  0.5665  0.5665  0.5822  0.5822  0.6872  0.4041  0.4041
  0.2332  0.4474  0.4474  0.4741  0.4741  0.4367  0.4367  0.2886  0.2886  0.3297
  0.3297  0.3691  0.3691  0.3490  0.3490

  free energy =  -0.142824609061E+04  energy without entropy=  -0.142825885871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2658(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3637: real time    2.3640
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4340: real time    2.4532

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4793159E-04  (-0.6928885E-04)
 number of electron     896.0000251 magnetization 
 augmentation part      199.9411788 magnetization 

  free energy =  -0.142824613855E+04  energy without entropy=  -0.142825895537E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5529: real time    0.5532
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.95998-17281.10947-16955.34384   136.03674  -467.88959  -242.12762
  Hartree  2573.40047  2471.55515  2783.00609    86.16947  -401.36744  -156.75101
  E(xc)   -3996.79212 -3996.98990 -3994.94678     3.72459     0.43888     0.32890
  Local    2300.23465  2528.40595  1895.62804  -221.29013   871.80450   394.71846
  n-local -2702.05438 -2702.05438 -2702.05438     0.00000     0.00000     0.00000
  augment  1408.52590  1408.52590  1408.52590     0.00000     0.00000     0.00000
  Kinetic 10537.64420 10529.97316 10525.56246    -7.18865    -2.39288    -0.57472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.63272   -17.32506   -15.25398    -2.54798     0.59347    -4.40600
  in kB      -4.00125   -12.30700   -10.83579    -1.80998     0.42158    -3.12984
  external pressure =       -9.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      9.58 kB
  Total+kin.    15.535       6.645       6.565      -2.405       1.777      -4.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.24613855 eV

  energy  without entropy=    -1428.25895537  energy(sigma->0) =    -1428.25041082
 
 d Force =-0.1902457E+00[-0.336E+00,-0.447E-01]  d Energy =-0.1908624E+00 0.617E-03
 d Force =-0.3691901E+01[-0.641E+01,-0.973E+00]  d Ewald  =-0.3693886E+01 0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1392


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.246139  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.847451 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5329: real time    0.6676
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4639.22       4576.64

    ORTHCH:  cpu time    0.2588: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6434: real time   16.0230


--------------------------------------- Iteration   2659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0866
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8218: real time    3.8221
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9472: real time    3.9980

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1857951E+00  (-0.6143760E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.9434322 magnetization 

  free energy =  -0.142806029549E+04  energy without entropy=  -0.142806866736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0624
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6305: real time    3.6308
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7679: real time    3.7882

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1028503E-01  (-0.1094842E-01)
 number of electron     896.0000187 magnetization 
 augmentation part      199.9417023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  2.1315  2.1315  1.6392  1.6392  1.4085  1.4085  1.3771  1.0627  1.0627  0.9503
  0.9503  0.7837  0.7837  0.5939  0.5939  0.6946  0.6946  0.5666  0.5666  0.2294
  0.3984  0.3984  0.4355  0.4355  0.4991  0.4735  0.4735  0.2797  0.3194  0.3194
  0.4239  0.3301  0.3301  0.3573  0.3573  0.3883  0.3883

  free energy =  -0.142807058052E+04  energy without entropy=  -0.142807895348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0611
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4408: real time    3.4412
       DOS:  cpu time    0.0019: real time    0.0053
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5777: real time    3.5997

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4576452E-03  (-0.5941792E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.9412764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  2.1230  2.1230  1.6246  1.5761  1.5761  1.3869  1.3869  1.1049  1.1049  0.9569
  0.9569  0.7572  0.7572  0.6047  0.6047  0.7281  0.7281  0.5929  0.5929  0.4267
  0.4267  0.3959  0.3959  0.4843  0.4843  0.2625  0.2816  0.2816  0.4550  0.4550
  0.4367  0.3540  0.3540  0.3294  0.3294  0.3853  0.3853  0.3506

  free energy =  -0.142807103816E+04  energy without entropy=  -0.142807944938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2659(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.4345: real time    2.4349
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4938: real time    2.5342

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3802335E-04  (-0.6789602E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.9412764 magnetization 

  free energy =  -0.142807107619E+04  energy without entropy=  -0.142807936433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0417: real time    0.0444
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.63945-17264.87893-16961.28004   140.14088  -456.51774  -248.74990
  Hartree  2571.58911  2484.41145  2777.06535    90.99930  -396.80470  -159.38933
  E(xc)   -3996.65259 -3996.92193 -3994.81883     3.79255     0.69386     0.42760
  Local    2308.42897  2499.68380  1907.57835  -230.66022   855.37484   403.26808
  n-local -2702.77840 -2702.77840 -2702.77840     0.00000     0.00000     0.00000
  augment  1408.42170  1408.42170  1408.42170     0.00000     0.00000     0.00000
  Kinetic 10537.58049 10529.68657 10526.45240    -6.78593    -1.75660    -0.30566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.68165   -18.00722   -14.99096    -2.51342     0.98965    -4.74921
  in kB      -4.03601   -12.79158   -10.64895    -1.78543     0.70301    -3.37364
  external pressure =       -9.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      9.47 kB
  Total+kin.    15.431       6.391       6.601      -2.249       2.247      -4.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.07107619 eV

  energy  without entropy=    -1428.07936433  energy(sigma->0) =    -1428.07383890
 
 d Force =-0.1746228E+00[-0.319E+00,-0.305E-01]  d Energy =-0.1750624E+00 0.440E-03
 d Force =-0.4612753E+01[-0.733E+01,-0.189E+01]  d Ewald  =-0.4614807E+01 0.205E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1305


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.071076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.672389 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5264: real time    0.6624
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4640.20       4578.47

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7310: real time   16.0994


--------------------------------------- Iteration   2660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0581
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8222: real time    3.8225
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9488: real time    3.9705

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1666457E+00  (-0.8916147E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.9415809 magnetization 

  free energy =  -0.142790439246E+04  energy without entropy=  -0.142790475551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0604
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6384: real time    3.6387
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7673: real time    3.7939

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1207049E-01  (-0.1278160E-01)
 number of electron     896.0000132 magnetization 
 augmentation part      199.9398703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.0547  2.0547  1.7910  1.6953  1.6953  1.2261  1.2261  1.1083  0.9397  0.9397
  0.7106  0.7106  0.7361  0.7361  0.5501  0.5501  0.6111  0.6111  0.3953  0.3953
  0.4510  0.4510  0.2923  0.3083  0.3083  0.3761  0.3761  0.3290  0.3529  0.3529
  0.4526  0.4526  0.4674  0.3922  0.4289

  free energy =  -0.142791646295E+04  energy without entropy=  -0.142791685140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0675
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4679: real time    3.4682
       DOS:  cpu time    0.0021: real time    1.6186
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5948: real time    5.2462

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5646185E-03  (-0.7051812E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.9398457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  2.0772  2.0772  1.8488  1.7058  1.7058  1.2000  1.2000  1.0797  0.9715  0.9715
  0.6954  0.6954  0.8046  0.8046  0.5697  0.5697  0.6283  0.6283  0.6112  0.4310
  0.4310  0.3091  0.3091  0.3968  0.3968  0.2969  0.2969  0.3820  0.3820  0.3538
  0.3538  0.4559  0.4559  0.3525  0.3934  0.4281

  free energy =  -0.142791702756E+04  energy without entropy=  -0.142791758795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2660(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.2253
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.4962: real time    2.4964
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5613: real time    2.7500

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.4426857E-04  (-0.9233483E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.9398457 magnetization 

  free energy =  -0.142791707183E+04  energy without entropy=  -0.142791750688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5667: real time    0.5670
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.55774-17247.86073-16967.90043   142.27118  -445.15358  -254.32674
  Hartree  2570.36605  2497.87137  2770.97962    94.21174  -392.31588  -161.65584
  E(xc)   -3996.51700 -3996.84871 -3994.69744     3.84579     0.93071     0.52330
  Local    2315.20150  2469.47937  1920.26844  -236.22974   839.15787   410.44375
  n-local -2703.30332 -2703.30332 -2703.30332     0.00000     0.00000     0.00000
  augment  1408.28573  1408.28573  1408.28573     0.00000     0.00000     0.00000
  Kinetic 10537.43155 10529.32922 10527.25051    -6.42337    -1.23531    -0.00293
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.72471   -18.67855   -14.74837    -2.32441     1.38382    -5.01845
  in kB      -4.06659   -13.26846   -10.47662    -1.65117     0.98301    -3.56490
  external pressure =       -9.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      9.37 kB
  Total+kin.    15.300       6.168       6.633      -2.014       2.696      -4.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.91707183 eV

  energy  without entropy=    -1427.91750688  energy(sigma->0) =    -1427.91721685
 
 d Force =-0.1535203E+00[-0.296E+00,-0.111E-01]  d Energy =-0.1540044E+00 0.484E-03
 d Force =-0.5477127E+01[-0.819E+01,-0.276E+01]  d Ewald  =-0.5479202E+01 0.208E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1161


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.917072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.518384 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5382: real time    0.6442
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36881.58 KBytes
  max/ min on nodes  :       4638.23       4578.61

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.8303: real time   17.9371


--------------------------------------- Iteration   2661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0602
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7511: real time    3.7515
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8784: real time    3.9023

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1401756E+00  (-0.8165522E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.9380408 magnetization 

  free energy =  -0.142777685193E+04  energy without entropy=  -0.142776770114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0667
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6217: real time    3.6220
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7842

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1222666E-01  (-0.1301805E-01)
 number of electron     896.0000146 magnetization 
 augmentation part      199.9362502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.1088  2.1088  1.7321  1.7321  1.7604  1.2035  1.2035  1.0253  1.0253  1.0604
  1.0604  0.6773  0.6773  0.7605  0.7605  0.7814  0.5598  0.5598  0.4389  0.4389
  0.5535  0.5535  0.4449  0.4449  0.2449  0.4688  0.4688  0.3183  0.3183  0.3767
  0.3767  0.3117  0.3247  0.3247  0.3890  0.3890  0.4048  0.4048

  free energy =  -0.142778907859E+04  energy without entropy=  -0.142777949779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0654
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4777: real time    3.4781
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6182: real time    3.6383

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5420424E-03  (-0.7034030E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.9365471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.1089  2.1089  1.7401  1.7401  1.7539  1.2349  1.2349  1.2108  1.1258  1.1258
  1.0419  0.7538  0.7538  0.6875  0.6875  0.7507  0.5975  0.5975  0.4885  0.4885
  0.5492  0.5492  0.3796  0.3796  0.4496  0.4496  0.2459  0.3590  0.3590  0.3175
  0.3175  0.4490  0.4490  0.3872  0.3872  0.3063  0.3187  0.3554  0.3893

  free energy =  -0.142778962063E+04  energy without entropy=  -0.142778031049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2661(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0789
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4430: real time    2.4434
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5216: real time    2.5513

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3691470E-04  (-0.8156260E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.9365471 magnetization 

  free energy =  -0.142778965755E+04  energy without entropy=  -0.142778022333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5680: real time    0.5683
    STRESS:  cpu time    0.2058: real time    0.2058
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.65210-17230.25322-16975.14145   142.40555  -433.83368  -258.83371
  Hartree  2570.02256  2512.14256  2763.72560    95.93413  -387.83107  -163.44850
  E(xc)   -3996.38616 -3996.77113 -3994.58240     3.87815     1.14664     0.62217
  Local    2320.09544  2437.74761  1934.66567  -238.14629   823.05939   416.11880
  n-local -2703.60848 -2703.60848 -2703.60848     0.00000     0.00000     0.00000
  augment  1408.12489  1408.12489  1408.12489     0.00000     0.00000     0.00000
  Kinetic 10537.16272 10528.86937 10527.87759    -6.12758    -0.82458     0.27235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.87261   -19.37987   -14.57006    -2.05605     1.71669    -5.26889
  in kB      -4.17165   -13.76665   -10.34996    -1.46053     1.21947    -3.74280
  external pressure =       -9.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      9.21 kB
  Total+kin.    15.064       5.941       6.635      -1.759       3.079      -4.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.78965755 eV

  energy  without entropy=    -1427.78022333  energy(sigma->0) =    -1427.78651281
 
 d Force =-0.1267939E+00[-0.268E+00, 0.139E-01]  d Energy =-0.1274143E+00 0.620E-03
 d Force =-0.6270151E+01[-0.897E+01,-0.357E+01]  d Ewald  =-0.6272168E+01 0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.789658  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.390970 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5342: real time    0.6609
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4641.89       4579.03

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.7573: real time   16.0867


--------------------------------------- Iteration   2662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0597
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7245: real time    3.7249
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8754

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1075099E+00  (-0.6753437E-02)
 number of electron     896.0000181 magnetization 
 augmentation part      199.9318129 magnetization 

  free energy =  -0.142768211076E+04  energy without entropy=  -0.142766252008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0720
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6497: real time    3.6500
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7789: real time    3.8167

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1135850E-01  (-0.1217788E-01)
 number of electron     896.0000181 magnetization 
 augmentation part      199.9331071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1048  2.1048  1.7361  1.7361  1.6296  1.6296  1.3596  1.1038  1.1038  0.9186
  0.9186  0.7182  0.7182  0.6779  0.6779  0.6001  0.6001  0.6683  0.5391  0.3841
  0.3841  0.4848  0.4848  0.2526  0.3738  0.3738  0.3087  0.3087  0.3557  0.3557
  0.3209  0.3385  0.4403  0.4044  0.4044  0.3691

  free energy =  -0.142769346926E+04  energy without entropy=  -0.142767399555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0639
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4943: real time    3.4947
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6272: real time    3.6531

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4598976E-03  (-0.7254024E-03)
 number of electron     896.0000181 magnetization 
 augmentation part      199.9316088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1171  2.1171  1.7650  1.7650  1.5959  1.5959  1.3547  1.1339  1.1339  0.9540
  0.9540  0.6889  0.6889  0.6842  0.6842  0.5977  0.5977  0.6732  0.5186  0.5186
  0.3944  0.3944  0.5305  0.3712  0.3712  0.2558  0.2967  0.2967  0.3524  0.3524
  0.3065  0.4836  0.3375  0.4587  0.3692  0.4216  0.3956

  free energy =  -0.142769392916E+04  energy without entropy=  -0.142767451232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2662(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4572: real time    2.4575
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5276: real time    2.5468

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3149822E-04  (-0.8791063E-04)
 number of electron     896.0000181 magnetization 
 augmentation part      199.9316088 magnetization 

  free energy =  -0.142769396066E+04  energy without entropy=  -0.142767450874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.2002: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.86936-17212.27963-16982.91930   140.54563  -422.58708  -262.27670
  Hartree  2570.02372  2527.24918  2756.40296    95.68112  -383.35795  -164.73891
  E(xc)   -3996.25034 -3996.68086 -3994.46083     3.88926     1.34030     0.71962
  Local    2323.70678  2404.81188  1949.69628  -235.89032   807.16073   420.29155
  n-local -2703.71609 -2703.71609 -2703.71609     0.00000     0.00000     0.00000
  augment  1407.97079  1407.97079  1407.97079     0.00000     0.00000     0.00000
  Kinetic 10536.75372 10528.31595 10528.28731    -5.89288    -0.49945     0.52433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.01226   -19.96025   -14.37035    -1.66718     2.05655    -5.48011
  in kB      -4.27086   -14.17893   -10.20810    -1.18429     1.46089    -3.89284
  external pressure =       -9.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      9.10 kB
  Total+kin.    14.805       5.813       6.675      -1.454       3.442      -4.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.69396066 eV

  energy  without entropy=    -1427.67450874  energy(sigma->0) =    -1427.68747669
 
 d Force =-0.9491607E-01[-0.234E+00, 0.444E-01]  d Energy =-0.9569689E-01 0.781E-03
 d Force =-0.6976409E+01[-0.967E+01,-0.428E+01]  d Ewald  =-0.6978325E+01 0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.693961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.295273 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5295: real time    0.6015
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4639.78       4583.11

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7493: real time   16.0142


--------------------------------------- Iteration   2663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0590
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7911: real time    3.7915
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9169: real time    3.9404

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7125807E-01  (-0.8366164E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.9269916 magnetization 

  free energy =  -0.142762267109E+04  energy without entropy=  -0.142759441634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0271
     EDDAV:  cpu time    3.6603: real time    3.6606
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8223

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1172752E-01  (-0.1257064E-01)
 number of electron     896.0000166 magnetization 
 augmentation part      199.9257008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1279  2.1279  1.8079  1.8079  1.6042  1.6042  1.3699  1.1801  1.1801  1.0656
  1.0656  0.7112  0.7112  0.6965  0.6965  0.6924  0.6924  0.5972  0.5972  0.5940
  0.5940  0.3935  0.3935  0.2429  0.2429  0.3883  0.3883  0.2851  0.2851  0.3527
  0.3527  0.4601  0.4601  0.4284  0.4284  0.3909  0.3909  0.3708  0.3535

  free energy =  -0.142763439861E+04  energy without entropy=  -0.142760631591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4710: real time    3.4715
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6100: real time    3.6282

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5866673E-03  (-0.7496083E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.9256627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0792  1.9779  1.8922  1.8922  1.4673  1.4673  1.2984  1.2984  0.9141  0.9141
  0.8283  0.8283  0.6217  0.6217  0.8012  0.5716  0.5716  0.5747  0.5747  0.2568
  0.2568  0.4038  0.4038  0.2788  0.4262  0.4262  0.3354  0.3354  0.4914  0.4625
  0.4179  0.4179  0.3471  0.3787  0.3787

  free energy =  -0.142763498528E+04  energy without entropy=  -0.142760691585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2663(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0653
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3987: real time    2.3990
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4716: real time    2.4920

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.6583907E-04  (-0.9449245E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.9256627 magnetization 

  free energy =  -0.142763505112E+04  energy without entropy=  -0.142760698257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.16951-17194.18582-16991.12498   136.71350  -411.43303  -264.69052
  Hartree  2570.33266  2542.75029  2748.62201    93.44256  -378.69254  -165.91719
  E(xc)   -3996.10478 -3996.57479 -3994.32528     3.87980     1.50667     0.81201
  Local    2325.94727  2371.25330  1965.50555  -229.46777   791.18063   423.38588
  n-local -2703.61666 -2703.61666 -2703.61666     0.00000     0.00000     0.00000
  augment  1407.82503  1407.82503  1407.82503     0.00000     0.00000     0.00000
  Kinetic 10536.24819 10527.72667 10528.48811    -5.74533    -0.21088     0.74237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.16928   -20.45345   -14.25770    -1.17725     2.35085    -5.66745
  in kB      -4.38240   -14.52928   -10.12808    -0.83627     1.66995    -4.02592
  external pressure =       -9.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.98 kB
  Total+kin.    14.506       5.752       6.677      -1.115       3.744      -4.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.63505112 eV

  energy  without entropy=    -1427.60698257  energy(sigma->0) =    -1427.62569494
 
 d Force =-0.5821205E-01[-0.196E+00, 0.795E-01]  d Energy =-0.5890954E-01 0.697E-03
 d Force =-0.7586397E+01[-0.103E+02,-0.491E+01]  d Ewald  =-0.7588138E+01 0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.635051  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.236364 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5247: real time    0.6364
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4639.36       4583.11

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7269: real time   16.0473


--------------------------------------- Iteration   2664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0880
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7833: real time    3.7837
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9096: real time    3.9615

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3102405E-01  (-0.9308953E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.9186930 magnetization 

  free energy =  -0.142760396123E+04  energy without entropy=  -0.142757061354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6376: real time    3.6380
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.7950

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1280578E-01  (-0.1355422E-01)
 number of electron     896.0000127 magnetization 
 augmentation part      199.9172102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.0449  2.0449  1.8713  1.8713  1.5996  1.5996  1.2917  1.2917  1.0828  1.0828
  0.9179  0.9179  0.8241  0.6220  0.6220  0.5965  0.5965  0.5775  0.5775  0.3409
  0.3409  0.4071  0.4071  0.2470  0.4839  0.4839  0.4865  0.3902  0.3902  0.3258
  0.3258  0.3129  0.4105  0.4105  0.3678  0.3678  0.3853

  free energy =  -0.142761676700E+04  energy without entropy=  -0.142758325507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0597
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.4767: real time    3.4770
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6049: real time    3.6314

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6291336E-03  (-0.7954036E-03)
 number of electron     896.0000127 magnetization 
 augmentation part      199.9179227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.0358  2.0358  1.8771  1.8771  1.5936  1.5936  1.3388  1.3388  1.1065  1.1065
  0.9394  0.9394  0.8221  0.6098  0.6098  0.6325  0.6325  0.5821  0.5821  0.3765
  0.3765  0.4391  0.4391  0.2464  0.2464  0.4884  0.4884  0.4172  0.4172  0.3563
  0.3563  0.3377  0.3377  0.4142  0.4142  0.3495  0.3783  0.3783

  free energy =  -0.142761739614E+04  energy without entropy=  -0.142758385585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2664(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4314: real time    2.4318
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4943: real time    2.5208

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.6381856E-04  (-0.9905971E-04)
 number of electron     896.0000127 magnetization 
 augmentation part      199.9179227 magnetization 

  free energy =  -0.142761745996E+04  energy without entropy=  -0.142758391225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.52494-17176.23521-16999.62539   130.94691  -400.37891  -266.13496
  Hartree  2571.89813  2557.82272  2740.65242    89.77447  -374.20149  -166.57214
  E(xc)   -3995.94897 -3996.45346 -3994.17478     3.84914     1.64676     0.90246
  Local    2325.83451  2338.18728  1981.70603  -219.58972   775.56988   425.10521
  n-local -2703.35050 -2703.35050 -2703.35050     0.00000     0.00000     0.00000
  augment  1407.69360  1407.69360  1407.69360     0.00000     0.00000     0.00000
  Kinetic 10535.62060 10527.14151 10528.44913    -5.65066     0.04344     0.89407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.40905   -20.82555   -14.28097    -0.66987     2.67967    -5.80535
  in kB      -4.55272   -14.79360   -10.14460    -0.47585     1.90353    -4.12388
  external pressure =       -9.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      8.84 kB
  Total+kin.    14.124       5.776       6.613      -0.798       4.040      -4.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.61745996 eV

  energy  without entropy=    -1427.58391225  energy(sigma->0) =    -1427.60627739
 
 d Force =-0.1695606E-01[-0.153E+00, 0.119E+00]  d Energy =-0.1759116E-01 0.635E-03
 d Force =-0.8093279E+01[-0.108E+02,-0.543E+01]  d Ewald  =-0.8094814E+01 0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.617460  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.218773 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5344: real time    0.6128
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4642.59       4587.19

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7394: real time   16.0170


--------------------------------------- Iteration   2665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0573
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8025: real time    3.8029
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9307: real time    3.9516

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1389882E-01  (-0.8863136E-02)
 number of electron     896.0000037 magnetization 
 augmentation part      199.9115634 magnetization 

  free energy =  -0.142763129496E+04  energy without entropy=  -0.142759607431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0682
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6268: real time    3.6272
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7585: real time    3.7908

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1258987E-01  (-0.1324938E-01)
 number of electron     896.0000037 magnetization 
 augmentation part      199.9089251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.1045  1.8944  1.7751  1.7751  1.6252  1.2850  1.2850  1.0840  1.0840  0.9366
  0.7875  0.7875  0.6589  0.6589  0.5516  0.5516  0.5309  0.5309  0.5854  0.4502
  0.4502  0.2106  0.2926  0.2926  0.4913  0.4913  0.3856  0.3856  0.3082  0.3082
  0.4608  0.3567  0.3567  0.3760  0.4110

  free energy =  -0.142764388483E+04  energy without entropy=  -0.142760868912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0606
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4528: real time    3.4532
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5901: real time    3.6091

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5621626E-03  (-0.7605256E-03)
 number of electron     896.0000037 magnetization 
 augmentation part      199.9109409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  2.1067  1.8863  1.7717  1.7717  1.6002  1.2818  1.2818  1.1099  1.1099  0.9141
  0.6665  0.6665  0.6659  0.6659  0.7839  0.7602  0.2110  0.2110  0.5420  0.5420
  0.5968  0.4396  0.4396  0.3936  0.3936  0.4800  0.4800  0.3381  0.3381  0.3310
  0.3310  0.3141  0.4012  0.4012  0.3907  0.3907

  free energy =  -0.142764444700E+04  energy without entropy=  -0.142760931414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2665(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0759
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.4283: real time    2.4286
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4911: real time    2.5325

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.7378499E-04  (-0.9231986E-04)
 number of electron     896.0000037 magnetization 
 augmentation part      199.9109409 magnetization 

  free energy =  -0.142764452078E+04  energy without entropy=  -0.142760937713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5684: real time    0.5687
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0427: real time    0.0429
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.91710-17158.70148-17008.26596   123.29953  -389.42068  -266.68645
  Hartree  2573.55969  2573.18011  2732.65459    84.07686  -369.74852  -166.97996
  E(xc)   -3995.77659 -3996.30931 -3994.00469     3.79177     1.75795     0.99067
  Local    2324.58103  2305.22167  1998.02373  -205.69313   760.15048   425.80337
  n-local -2702.95733 -2702.95733 -2702.95733     0.00000     0.00000     0.00000
  augment  1407.60417  1407.60417  1407.60417     0.00000     0.00000     0.00000
  Kinetic 10534.86837 10526.56022 10528.21004    -5.60359     0.29136     0.95966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.66924   -21.03343   -14.36692    -0.12856     3.03059    -5.91272
  in kB      -4.73755   -14.94127   -10.20566    -0.09133     2.15280    -4.20015
  external pressure =       -9.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.72 kB
  Total+kin.    13.705       5.908       6.536      -0.488       4.319      -4.598


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.64452078 eV

  energy  without entropy=    -1427.60937713  energy(sigma->0) =    -1427.63280623
 
 d Force = 0.2764584E-01[-0.107E+00, 0.163E+00]  d Energy = 0.2706082E-01 0.585E-03
 d Force =-0.8499431E+01[-0.112E+02,-0.585E+01]  d Ewald  =-0.8500724E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.644521  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.245833 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5272: real time    0.5965
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4644.42       4590.56

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7267: real time   15.9993


--------------------------------------- Iteration   2666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1252
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    3.7317: real time    3.7320
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8563: real time    3.9495

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6147631E-01  (-0.7866921E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.9052446 magnetization 

  free energy =  -0.142770592330E+04  energy without entropy=  -0.142767298899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0791
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6529: real time    3.6533
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7916: real time    3.8261

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1130093E-01  (-0.1196761E-01)
 number of electron     895.9999883 magnetization 
 augmentation part      199.9013343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  2.1159  1.8955  1.7742  1.7742  1.6202  1.3767  1.3767  1.1341  1.1341  0.8979
  0.8979  0.8920  0.8920  0.7424  0.6110  0.6110  0.6422  0.6422  0.2019  0.2019
  0.4441  0.4441  0.5125  0.5125  0.3999  0.3999  0.4329  0.4329  0.4746  0.2675
  0.3133  0.3133  0.4461  0.3873  0.3873  0.3397  0.3652  0.3652

  free energy =  -0.142771722423E+04  energy without entropy=  -0.142768418803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0714: real time    0.1025
    SETDIJ:  cpu time    0.0257: real time    0.0265
     EDDAV:  cpu time    3.4435: real time    3.4438
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6095: real time    3.6424

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5574933E-03  (-0.6740523E-03)
 number of electron     895.9999883 magnetization 
 augmentation part      199.9033032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  2.1195  1.8879  1.7671  1.7671  1.6500  1.3857  1.3857  1.1903  1.1903  0.9426
  0.9426  0.9448  0.9448  0.6566  0.6566  0.6862  0.5789  0.5789  0.2022  0.2022
  0.4853  0.4853  0.4232  0.4232  0.5453  0.5098  0.5098  0.4135  0.4135  0.2662
  0.3678  0.3678  0.3228  0.3228  0.2963  0.3993  0.3993  0.3661  0.4069

  free energy =  -0.142771778172E+04  energy without entropy=  -0.142768486452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2666(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.4088: real time    2.4091
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4793: real time    2.5044

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5904029E-04  (-0.8343046E-04)
 number of electron     895.9999883 magnetization 
 augmentation part      199.9033032 magnetization 

  free energy =  -0.142771784076E+04  energy without entropy=  -0.142768492741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.34240-17141.85889-17016.87587   113.83213  -378.54221  -266.43268
  Hartree  2576.01017  2588.32736  2724.32761    76.74776  -365.21032  -167.15021
  E(xc)   -3995.60068 -3996.15901 -3993.82944     3.70519     1.84401     1.07103
  Local    2321.45535  2273.05879  2014.55814  -188.31859   744.78344   425.56381
  n-local -2702.40715 -2702.40715 -2702.40715     0.00000     0.00000     0.00000
  augment  1407.50385  1407.50385  1407.50385     0.00000     0.00000     0.00000
  Kinetic 10533.95991 10525.98516 10527.76920    -5.56239     0.51407     0.96020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.05242   -21.18136   -14.58515     0.40410     3.38899    -5.98785
  in kB      -5.00974   -15.04636   -10.36068     0.28705     2.40740    -4.25352
  external pressure =      -10.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.55 kB
  Total+kin.    13.181       6.068       6.401      -0.212       4.570      -4.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.71784076 eV

  energy  without entropy=    -1427.68492741  energy(sigma->0) =    -1427.70686964
 
 d Force = 0.7387726E-01[-0.608E-01, 0.209E+00]  d Energy = 0.7331998E-01 0.557E-03
 d Force =-0.8806352E+01[-0.114E+02,-0.616E+01]  d Ewald  =-0.8807364E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1405


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.717841  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.319153 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5353: real time    0.6640
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4642.73       4589.86

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.6995: real time   16.1394


--------------------------------------- Iteration   2667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0870
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7601: real time    3.7605
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8861: real time    3.9380

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1082308E+00  (-0.5867176E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.8931508 magnetization 

  free energy =  -0.142782601251E+04  energy without entropy=  -0.142779761767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0619
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6643: real time    3.6646
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7920: real time    3.8199

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1030609E-01  (-0.1099030E-01)
 number of electron     895.9999726 magnetization 
 augmentation part      199.8926250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  2.0369  1.8028  1.8028  1.8161  1.4464  1.3291  1.3291  1.1006  1.1006  1.1142
  1.1142  0.6666  0.6666  0.7277  0.1201  0.4478  0.4478  0.5249  0.5249  0.5870
  0.4468  0.4468  0.2884  0.2884  0.2657  0.2657  0.3933  0.3933  0.5097  0.4627
  0.4627  0.4254  0.4254  0.3297  0.3636  0.3636

  free energy =  -0.142783631860E+04  energy without entropy=  -0.142780787815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0601
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4505: real time    3.4508
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5872: real time    3.6060

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4964701E-03  (-0.6500566E-03)
 number of electron     895.9999726 magnetization 
 augmentation part      199.8927508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  2.0521  1.7843  1.7843  1.8111  1.5563  1.5563  1.1966  1.1966  1.1052  1.1052
  1.1013  0.7156  0.7156  0.7398  0.1449  0.4657  0.4657  0.5863  0.5015  0.5015
  0.5314  0.5314  0.4416  0.4416  0.2679  0.2679  0.2706  0.3681  0.3681  0.4412
  0.4412  0.3346  0.3346  0.4254  0.4254  0.3527  0.3813

  free energy =  -0.142783681507E+04  energy without entropy=  -0.142780874889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2667(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3605: real time    2.3608
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4338: real time    2.4596

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5523590E-04  (-0.8381209E-04)
 number of electron     895.9999726 magnetization 
 augmentation part      199.8927508 magnetization 

  free energy =  -0.142783687031E+04  energy without entropy=  -0.142780867127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5625: real time    0.5629
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.80971-17125.97463-17025.27092   102.61242  -367.71876  -265.46556
  Hartree  2578.75907  2602.91205  2716.52930    67.75981  -360.79267  -167.12358
  E(xc)   -3995.41503 -3995.99221 -3993.63965     3.58862     1.90877     1.14288
  Local    2316.98025  2242.37478  2030.23654  -167.54564   729.69391   424.54170
  n-local -2701.80799 -2701.80799 -2701.80799     0.00000     0.00000     0.00000
  augment  1407.42614  1407.42614  1407.42614     0.00000     0.00000     0.00000
  Kinetic 10532.93707 10525.44946 10527.16151    -5.47888     0.68226     0.88885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.56167   -21.24387   -14.99654     0.93632     3.77351    -6.01571
  in kB      -5.37150   -15.09076   -10.65292     0.66512     2.68054    -4.27331
  external pressure =      -10.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.33 kB
  Total+kin.    12.553       6.266       6.165       0.044       4.805      -4.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.83687031 eV

  energy  without entropy=    -1427.80867127  energy(sigma->0) =    -1427.82747063
 
 d Force = 0.1195433E+00[-0.153E-01, 0.254E+00]  d Energy = 0.1190295E+00 0.514E-03
 d Force =-0.9021514E+01[-0.117E+02,-0.639E+01]  d Ewald  =-0.9022236E+01 0.722E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1405


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.836870  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.438183 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5340: real time    0.6173
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4638.52       4588.45

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6596: real time   15.9735


--------------------------------------- Iteration   2668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0644
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7239: real time    3.7248
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8502: real time    3.8792

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1539515E+00  (-0.4323435E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.8848553 magnetization 

  free energy =  -0.142799076660E+04  energy without entropy=  -0.142796816257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0604
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    3.6762: real time    3.6766
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8335

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8703599E-02  (-0.9339384E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.8836919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  2.1098  1.8631  1.7545  1.7545  1.6458  1.6458  1.1935  1.1935  1.1426  1.1426
  1.0808  0.9413  0.9413  0.7404  0.5295  0.5295  0.6002  0.6002  0.1701  0.4460
  0.4460  0.5895  0.4477  0.4477  0.5275  0.2590  0.2590  0.2927  0.2927  0.3862
  0.3862  0.4276  0.4276  0.4742  0.4573  0.3440  0.3440  0.3531  0.3772

  free energy =  -0.142799947020E+04  energy without entropy=  -0.142797666567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4131: real time    3.4134
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0624
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5539: real time    3.5834

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4001625E-03  (-0.5555426E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.8831651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  1.9354  1.9354  1.7143  1.7143  1.6911  1.1794  1.1794  1.1333  0.9712  0.9712
  1.0501  0.9492  0.7322  0.7322  0.1142  0.5622  0.5622  0.5882  0.4402  0.4402
  0.4994  0.4994  0.4513  0.4513  0.3702  0.3702  0.2584  0.2636  0.3029  0.3427
  0.3427  0.3469  0.4124  0.4124  0.4160

  free energy =  -0.142799987036E+04  energy without entropy=  -0.142797745710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2668(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0624: real time    0.0885
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.4290: real time    2.4293
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.5191: real time    2.5462

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4181365E-04  (-0.8376106E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.8831651 magnetization 

  free energy =  -0.142799991218E+04  energy without entropy=  -0.142797737299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5597: real time    0.5601
    STRESS:  cpu time    0.2065: real time    0.2066
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.34453-17111.29779-17033.25996    89.71346  -356.92055  -263.87446
  Hartree  2581.83680  2616.64911  2709.27880    57.54082  -356.39553  -166.99808
  E(xc)   -3995.21810 -3995.81003 -3993.43669     3.44519     1.95073     1.20861
  Local    2311.18006  2213.69583  2044.89706  -143.92937   714.74033   422.93347
  n-local -2701.13740 -2701.13740 -2701.13740     0.00000     0.00000     0.00000
  augment  1407.37636  1407.37636  1407.37636     0.00000     0.00000     0.00000
  Kinetic 10531.80342 10524.97848 10526.42319    -5.35807     0.79604     0.75195
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.13487   -21.17691   -15.49011     1.41202     4.17103    -5.97851
  in kB      -5.77867   -15.04319   -11.00353     1.00304     2.96293    -4.24688
  external pressure =      -10.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      8.10 kB
  Total+kin.    11.870       6.526       5.908       0.245       5.015      -4.546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.99991218 eV

  energy  without entropy=    -1427.97737299  energy(sigma->0) =    -1427.99239912
 
 d Force = 0.1626691E+00[ 0.271E-01, 0.298E+00]  d Energy = 0.1630419E+00-0.373E-03
 d Force =-0.9152318E+01[-0.118E+02,-0.653E+01]  d Ewald  =-0.9152788E+01 0.470E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.999912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.601225 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5301: real time    0.6778
    FEWALD:  cpu time    0.0079: real time    0.0083

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4638.80       4587.61

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6869: real time   16.0299


--------------------------------------- Iteration   2669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0640
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    3.7224: real time    3.7228
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8484: real time    3.8768

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1940678E+00  (-0.4115580E-02)
 number of electron     895.9999673 magnetization 
 augmentation part      199.8751775 magnetization 

  free energy =  -0.142819393812E+04  energy without entropy=  -0.142817588204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0742
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6935: real time    3.6939
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8226: real time    3.8633

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8028453E-02  (-0.8754229E-02)
 number of electron     895.9999673 magnetization 
 augmentation part      199.8737579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  1.9768  1.9768  1.7712  1.7712  1.5188  1.3272  1.3272  1.0673  1.0673  0.9924
  0.9924  0.8828  0.8828  0.6987  0.6987  0.6042  0.6042  0.1542  0.5031  0.5031
  0.5869  0.4273  0.4273  0.3698  0.3698  0.2603  0.2846  0.2846  0.4553  0.4553
  0.3255  0.3255  0.3580  0.3913  0.3913  0.4408  0.4408

  free energy =  -0.142820196657E+04  energy without entropy=  -0.142818392210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0678
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.4134: real time    3.4151
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5503: real time    3.5767

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3140634E-03  (-0.5190896E-03)
 number of electron     895.9999673 magnetization 
 augmentation part      199.8738722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  1.9485  1.9485  1.8010  1.8010  1.6788  1.3571  1.3571  1.1363  1.1363  1.0207
  1.0207  0.8774  0.8774  0.6917  0.6917  0.6631  0.6631  0.5413  0.5413  0.1855
  0.5529  0.3512  0.3512  0.4311  0.4311  0.4605  0.4605  0.2604  0.2882  0.2882
  0.4304  0.4304  0.4396  0.3260  0.3260  0.3806  0.3806  0.3531

  free energy =  -0.142820228063E+04  energy without entropy=  -0.142818423947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2669(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0645
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2268: real time    2.2271
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2979: real time    2.3194

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8964926E-06  (-0.6423205E-04)
 number of electron     895.9999673 magnetization 
 augmentation part      199.8738722 magnetization 

  free energy =  -0.142820228153E+04  energy without entropy=  -0.142818433217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5655: real time    0.5658
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.99009-17098.04981-17040.65591    75.20930  -346.11778  -261.73943
  Hartree  2585.64592  2629.54481  2702.37517    45.42218  -351.86027  -166.66134
  E(xc)   -3995.01826 -3995.61957 -3993.22787     3.26930     1.97262     1.26002
  Local    2303.73485  2187.26087  2058.57285  -116.90398   699.72965   420.66640
  n-local -2700.44693 -2700.44693 -2700.44693     0.00000     0.00000     0.00000
  augment  1407.35012  1407.35012  1407.35012     0.00000     0.00000     0.00000
  Kinetic 10530.58932 10524.56635 10525.54523    -5.13901     0.83046     0.59453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.76654   -21.02564   -16.11883     1.85779     4.55468    -5.87982
  in kB      -6.22739   -14.93574   -11.45014     1.31970     3.23545    -4.17678
  external pressure =      -10.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.85 kB
  Total+kin.    11.141       6.810       5.595       0.417       5.181      -4.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.20228153 eV

  energy  without entropy=    -1428.18433217  energy(sigma->0) =    -1428.19629841
 
 d Force = 0.2017770E+00[ 0.653E-01, 0.338E+00]  d Energy = 0.2023694E+00-0.592E-03
 d Force =-0.9205784E+01[-0.118E+02,-0.660E+01]  d Ewald  =-0.9206024E+01 0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.202282  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.803594 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5105: real time    0.5924
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4639.22       4584.94

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.4377: real time   15.7181


--------------------------------------- Iteration   2670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0670
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6536: real time    3.6541
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8133

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2276062E+00  (-0.4408687E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.8648352 magnetization 

  free energy =  -0.142842988688E+04  energy without entropy=  -0.142841388983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0617
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6451: real time    3.6456
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7746: real time    3.8032

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8057971E-02  (-0.8895908E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.8599293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  2.0722  1.8173  1.7537  1.7537  1.4003  1.4003  1.1946  1.1946  0.9089  0.9089
  1.0946  0.9683  0.9683  0.8950  0.1862  0.5488  0.5488  0.5913  0.4780  0.4780
  0.3965  0.3965  0.2428  0.2745  0.4916  0.4916  0.3755  0.3755  0.4660  0.3273
  0.3940  0.3940  0.3902  0.3653  0.3653

  free energy =  -0.142843794485E+04  energy without entropy=  -0.142842181902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4918: real time    3.4922
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0633: real time    0.0635
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6320: real time    3.6517

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3410379E-03  (-0.5754180E-03)
 number of electron     895.9999830 magnetization 
 augmentation part      199.8619112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  1.9567  1.8658  1.8658  1.7135  1.4664  1.4664  1.2146  1.2146  1.1933  0.9235
  0.9235  1.0352  1.0352  0.8727  0.5928  0.5928  0.1857  0.5142  0.5142  0.6038
  0.3832  0.3832  0.4478  0.4478  0.5062  0.5062  0.2596  0.2711  0.3951  0.3951
  0.3237  0.3614  0.3614  0.3896  0.3725  0.3725

  free energy =  -0.142843828589E+04  energy without entropy=  -0.142842260748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2670(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4222: real time    2.4226
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4931: real time    2.5168

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.5957494E-04  (-0.9704261E-04)
 number of electron     895.9999830 magnetization 
 augmentation part      199.8619112 magnetization 

  free energy =  -0.142843822631E+04  energy without entropy=  -0.142842220891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0622
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.80888-17086.41585-17047.28343    59.17221  -335.28632  -259.12735
  Hartree  2589.97146  2641.33347  2695.99867    32.57724  -347.38269  -166.17215
  E(xc)   -3994.83279 -3995.43969 -3993.03054     3.06905     1.98576     1.28909
  Local    2294.78038  2163.42048  2070.88093   -87.79358   684.82745   417.81862
  n-local -2699.65511 -2699.65511 -2699.65511     0.00000     0.00000     0.00000
  augment  1407.26945  1407.26945  1407.26945     0.00000     0.00000     0.00000
  Kinetic 10529.26628 10524.18659 10524.56297    -4.86238     0.72985     0.45605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.64068   -20.93214   -16.88854     2.16255     4.87405    -5.73575
  in kB      -6.84834   -14.86932   -11.99691     1.53619     3.46232    -4.07444
  external pressure =      -11.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.49 kB
  Total+kin.    10.238       7.011       5.222       0.487       5.271      -4.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.43822631 eV

  energy  without entropy=    -1428.42220891  energy(sigma->0) =    -1428.43288718
 
 d Force = 0.2355139E+00[ 0.976E-01, 0.373E+00]  d Energy = 0.2359448E+00-0.431E-03
 d Force =-0.9187960E+01[-0.118E+02,-0.659E+01]  d Ewald  =-0.9187981E+01 0.208E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.438226  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.039539 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5149: real time    0.5912
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4639.64       4577.48

    ORTHCH:  cpu time    0.2500: real time    0.2500
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6189: real time   15.8959


--------------------------------------- Iteration   2671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0599
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7803: real time    3.7808
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0646: real time    0.0647
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9118: real time    3.9361

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2528370E+00  (-0.5207734E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8492891 magnetization 

  free energy =  -0.142869112287E+04  energy without entropy=  -0.142867399735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0630
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5731: real time    3.5735
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7024: real time    3.7320

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9637423E-02  (-0.1036815E-01)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8504447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1594  2.1594  1.6863  1.6863  1.4796  1.3462  1.2205  1.2205  1.1638  1.1638
  0.9824  0.9824  1.0194  0.8788  0.8788  0.6331  0.6331  0.5244  0.5244  0.1957
  0.5682  0.4441  0.4441  0.3577  0.3577  0.2619  0.2876  0.4440  0.4440  0.4641
  0.3284  0.3669  0.3669  0.3975  0.3975  0.3754  0.3551  0.4177

  free energy =  -0.142870076030E+04  energy without entropy=  -0.142868379795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0642
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3690: real time    3.3694
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5045: real time    3.5294

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3855877E-03  (-0.6217546E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8496733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.1275  2.1275  1.7006  1.7006  1.5867  1.3035  1.2877  1.2877  1.1856  1.1856
  0.9937  0.9937  1.0180  0.8718  0.8718  0.6373  0.6373  0.5227  0.5227  0.2000
  0.5103  0.5103  0.3403  0.3403  0.5447  0.4218  0.4218  0.4938  0.2629  0.2867
  0.4482  0.4006  0.4006  0.3349  0.3349  0.3291  0.3946  0.3946  0.3811

  free energy =  -0.142870114589E+04  energy without entropy=  -0.142868414067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2671(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0770
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2949: real time    2.2951
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3601: real time    2.4002

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2446868E-04  (-0.7351218E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8496733 magnetization 

  free energy =  -0.142870117035E+04  energy without entropy=  -0.142868430116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5534: real time    0.5538
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.88342-17076.53654-17052.98809    41.67508  -324.41164  -256.08942
  Hartree  2594.53368  2652.26876  2690.08567    18.34132  -342.65145  -165.65300
  E(xc)   -3994.65803 -3995.26041 -3992.83456     2.84496     1.98859     1.29782
  Local    2284.77502  2142.15976  2081.84147   -55.94461   669.66953   414.61394
  n-local -2698.87530 -2698.87530 -2698.87530     0.00000     0.00000     0.00000
  augment  1407.17478  1407.17478  1407.17478     0.00000     0.00000     0.00000
  Kinetic 10527.92177 10523.86620 10523.50137    -4.49391     0.52894     0.34214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.64299   -20.83422   -17.72613     2.42284     5.12397    -5.48851
  in kB      -7.56033   -14.79976   -12.59190     1.72108     3.63985    -3.89881
  external pressure =      -11.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      7.08 kB
  Total+kin.     9.247       7.168       4.839       0.530       5.281      -4.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.70117035 eV

  energy  without entropy=    -1428.68430116  energy(sigma->0) =    -1428.69554729
 
 d Force = 0.2627377E+00[ 0.123E+00, 0.402E+00]  d Energy = 0.2629440E+00-0.206E-03
 d Force =-0.9100182E+01[-0.117E+02,-0.651E+01]  d Ewald  =-0.9100069E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.701170  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.302483 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5236: real time    0.6234
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4640.20       4579.03

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4074: real time   15.7169


--------------------------------------- Iteration   2672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0612
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6928: real time    3.6933
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8199: real time    3.8451

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2721457E+00  (-0.5187378E-02)
 number of electron     896.0000095 magnetization 
 augmentation part      199.8421256 magnetization 

  free energy =  -0.142897329156E+04  energy without entropy=  -0.142895291610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0810
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6027: real time    3.6032
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0649: real time    0.0650
    MIXING:  cpu time    0.0067: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7493: real time    3.7825

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1016903E-01  (-0.1121679E-01)
 number of electron     896.0000094 magnetization 
 augmentation part      199.8382990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.2444  2.1458  1.7790  1.7790  1.6974  1.2964  1.2964  1.0752  1.0752  0.9783
  0.8989  0.8989  0.7562  0.6695  0.6695  0.6908  0.6147  0.6147  0.1667  0.4179
  0.4179  0.3344  0.3344  0.5215  0.5215  0.4537  0.4537  0.4696  0.2682  0.3778
  0.3778  0.3112  0.3469  0.3469  0.3476  0.3840

  free energy =  -0.142898346059E+04  energy without entropy=  -0.142896293214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0647
    SETDIJ:  cpu time    0.0247: real time    0.0250
     EDDAV:  cpu time    3.6030: real time    3.6034
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0069: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7420: real time    3.7646

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3114047E-03  (-0.8402588E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.8389907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.2891  2.2891  1.7739  1.7739  1.6419  1.3072  1.3072  1.0502  1.0502  0.9881
  0.9205  0.9205  0.8203  0.6879  0.6879  0.6745  0.6745  0.1527  0.5781  0.5781
  0.5856  0.4116  0.4116  0.3186  0.3186  0.4506  0.4506  0.4800  0.2696  0.3110
  0.3798  0.3798  0.3496  0.3496  0.3536  0.3536  0.3819

  free energy =  -0.142898377200E+04  energy without entropy=  -0.142896339083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2672(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0707
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.6324: real time    2.6328
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.7652: real time    2.8005

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.6922921E-05  (-0.1084483E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.8391043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.2262  2.2262  1.7802  1.7802  1.6138  1.3493  1.3493  1.1650  1.1650  0.8985
  0.8985  0.8886  0.8886  0.7169  0.7169  0.7170  0.7170  0.1726  0.4307  0.4307
  0.5678  0.5678  0.5151  0.5151  0.3176  0.3176  0.2350  0.4940  0.4436  0.4436
  0.4003  0.3783  0.3783  0.3415  0.3415  0.3285  0.3285  0.3505

  free energy =  -0.142898376507E+04  energy without entropy=  -0.142896326397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2672(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0594
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    1.9312: real time    1.9315
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0006: real time    2.0179

 eigenvalue-minimisations  :   768
 total energy-change (2. order) : 0.1280724E-04  (-0.1933637E-04)
 number of electron     896.0000094 magnetization 
 augmentation part      199.8391043 magnetization 

  free energy =  -0.142898375227E+04  energy without entropy=  -0.142896321629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0428: real time    0.0432
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.31750-17068.50569-17057.64526    22.78831  -313.49294  -252.65972
  Hartree  2599.23011  2662.09198  2685.01441     2.77499  -337.94401  -164.89662
  E(xc)   -3994.48694 -3995.08063 -3992.63981     2.60422     1.98088     1.29586
  Local    2274.00770  2123.86587  2090.95961   -21.48932   654.61113   410.83337
  n-local -2698.08764 -2698.08764 -2698.08764     0.00000     0.00000     0.00000
  augment  1407.10205  1407.10205  1407.10205     0.00000     0.00000     0.00000
  Kinetic 10526.54334 10523.60499 10522.32917    -4.06734     0.21313     0.28236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.64036   -20.64054   -18.59895     2.61086     5.36819    -5.14475
  in kB      -8.26883   -14.66218   -13.21192     1.85465     3.81334    -3.65462
  external pressure =      -12.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.69 kB
  Total+kin.     8.266       7.343       4.471       0.530       5.258      -4.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.98375227 eV

  energy  without entropy=    -1428.96321629  energy(sigma->0) =    -1428.97690694
 
 d Force = 0.2828110E+00[ 0.142E+00, 0.424E+00]  d Energy = 0.2825819E+00 0.229E-03
 d Force =-0.8939962E+01[-0.115E+02,-0.637E+01]  d Ewald  =-0.8939747E+01-0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1668


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.983752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.585065 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5306: real time    0.6145
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4641.61       4574.39

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   18.0117: real time   18.3598


--------------------------------------- Iteration   2673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0854
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6885: real time    3.6890
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8169: real time    3.8674

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2863246E+00  (-0.4622680E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8308588 magnetization 

  free energy =  -0.142927008969E+04  energy without entropy=  -0.142924398625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0702
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6093: real time    3.6097
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7407: real time    3.7777

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8422268E-02  (-0.9216789E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8265929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.3244  2.0231  2.0231  1.5656  1.5656  1.2294  1.1136  1.1136  1.1327  1.1327
  0.9571  0.8270  0.8270  0.6658  0.6658  0.1536  0.5347  0.5347  0.4383  0.4383
  0.5602  0.5602  0.3850  0.3850  0.5230  0.3481  0.3481  0.2684  0.4643  0.3216
  0.3216  0.3485  0.3746  0.3746  0.3980

  free energy =  -0.142927851196E+04  energy without entropy=  -0.142925268690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0321: real time    0.0755
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.5143: real time    3.5147
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6396: real time    3.6844

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3952436E-03  (-0.5942051E-03)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8287940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.3047  2.0226  2.0226  1.5788  1.5788  1.4112  1.1333  1.1333  1.1098  1.1098
  0.9379  0.8276  0.8276  0.6702  0.6702  0.5743  0.5743  0.4444  0.4444  0.1716
  0.5591  0.5591  0.4207  0.4207  0.3484  0.3484  0.4953  0.4631  0.2649  0.3161
  0.3161  0.3621  0.3621  0.3815  0.3815  0.3736

  free energy =  -0.142927890720E+04  energy without entropy=  -0.142925290953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2673(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0600
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3223: real time    2.3227
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3922: real time    2.4097

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1174594E-05  (-0.7735532E-04)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8287940 magnetization 

  free energy =  -0.142927890838E+04  energy without entropy=  -0.142925317918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.23509-17062.36368-17061.16958     2.58045  -302.54975  -248.85316
  Hartree  2604.11574  2670.60502  2680.99270   -13.76803  -333.29989  -163.96299
  E(xc)   -3994.31696 -3994.89504 -3992.44415     2.35419     1.96396     1.27662
  Local    2262.58174  2108.80225  2097.98277    15.15756   639.64980   406.60003
  n-local -2697.32286 -2697.32286 -2697.32286     0.00000     0.00000     0.00000
  augment  1407.04667  1407.04667  1407.04667     0.00000     0.00000     0.00000
  Kinetic 10525.21435 10523.41310 10521.14447    -3.59423    -0.20269     0.28847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.54789   -20.34602   -19.40145     2.72995     5.56142    -4.65104
  in kB      -8.91350   -14.45296   -13.78198     1.93924     3.95060    -3.30390
  external pressure =      -12.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.36 kB
  Total+kin.     7.359       7.535       4.191       0.494       5.174      -3.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.27890838 eV

  energy  without entropy=    -1429.25317918  energy(sigma->0) =    -1429.27033198
 
 d Force = 0.2956445E+00[ 0.153E+00, 0.438E+00]  d Energy = 0.2951561E+00 0.488E-03
 d Force =-0.8700318E+01[-0.113E+02,-0.615E+01]  d Ewald  =-0.8700069E+01-0.249E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.278908  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.880221 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5250: real time    0.6034
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4640.20       4574.25

    ORTHCH:  cpu time    0.2503: real time    0.2504
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5165: real time   15.8217


--------------------------------------- Iteration   2674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0607
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7372: real time    3.7377
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0638: real time    0.0639
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8672: real time    3.8924

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2930919E+00  (-0.3893744E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8213983 magnetization 

  free energy =  -0.142957199912E+04  energy without entropy=  -0.142953999833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0846
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6035: real time    3.6061
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7447: real time    3.7860

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7598530E-02  (-0.8378979E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8197169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.3568  2.0077  2.0077  1.5462  1.5462  1.3117  1.3117  1.2140  1.0686  1.0686
  0.9806  0.8550  0.8550  0.7636  0.7636  0.6510  0.6510  0.4491  0.4491  0.3479
  0.3479  0.4897  0.4897  0.1981  0.5504  0.5504  0.4692  0.4692  0.2631  0.3338
  0.3338  0.3005  0.4253  0.3728  0.3728  0.3876  0.3876  0.3619

  free energy =  -0.142957959765E+04  energy without entropy=  -0.142954763638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0755
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4442: real time    3.4446
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5859: real time    3.6170

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.1878042E-03  (-0.4896265E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8189870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.3503  2.0292  2.0292  1.5321  1.5321  1.4018  1.3259  1.3259  1.0862  1.0862
  0.9465  0.9465  0.7714  0.7714  0.8466  0.6738  0.6738  0.4907  0.4907  0.1882
  0.4974  0.4974  0.3977  0.3977  0.5574  0.5574  0.2777  0.2777  0.2726  0.3022
  0.4790  0.3819  0.3819  0.3660  0.3660  0.3810  0.3810  0.4422  0.4379

  free energy =  -0.142957978546E+04  energy without entropy=  -0.142954753801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2674(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0632
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1873: real time    2.1876
       DOS:  cpu time    0.0018: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    2.2598: real time    2.2811

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.4147999E-04  (-0.6042704E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.8189870 magnetization 

  free energy =  -0.142957974398E+04  energy without entropy=  -0.142954744390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5536: real time    0.5544
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.78223-17058.09845-17063.51859   -18.87903  -291.62314  -244.66784
  Hartree  2609.54957  2677.73403  2677.75743   -31.34937  -328.50457  -162.87410
  E(xc)   -3994.16132 -3994.71651 -3992.26369     2.10080     1.94471     1.24250
  Local    2250.21216  2097.07699  2103.15941    54.02204   624.57659   401.89022
  n-local -2696.59832 -2696.59832 -2696.59832     0.00000     0.00000     0.00000
  augment  1406.99768  1406.99768  1406.99768     0.00000     0.00000     0.00000
  Kinetic 10523.92542 10523.22255 10519.94067    -3.08387    -0.72144     0.33922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.48851   -20.01351   -20.15689     2.81058     5.67214    -4.07000
  in kB      -9.58168   -14.21676   -14.31861     1.99652     4.02925    -2.89116
  external pressure =      -12.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      6.04 kB
  Total+kin.     6.443       7.701       3.979       0.446       5.009      -3.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.57974398 eV

  energy  without entropy=    -1429.54744390  energy(sigma->0) =    -1429.56897729
 
 d Force = 0.3015194E+00[ 0.157E+00, 0.446E+00]  d Energy = 0.3008356E+00 0.684E-03
 d Force =-0.8369180E+01[-0.109E+02,-0.584E+01]  d Ewald  =-0.8368937E+01-0.243E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.579744  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.181057 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5223: real time    0.5951
    FEWALD:  cpu time    0.0080: real time    0.0084

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4637.39       4572.98

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3890: real time   15.6651


--------------------------------------- Iteration   2675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0585
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7456: real time    3.7460
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8715: real time    3.8945

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2927336E+00  (-0.3935966E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.8110708 magnetization 

  free energy =  -0.142987251902E+04  energy without entropy=  -0.142983258493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0769
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6647: real time    3.6650
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8039: real time    3.8367

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7514499E-02  (-0.8469801E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.8058625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.3874  1.9893  1.9893  1.6472  1.6472  1.1972  1.1972  1.1175  1.1175  0.9413
  0.7027  0.7027  0.7300  0.7300  0.7377  0.7377  0.4574  0.4574  0.6613  0.2406
  0.2406  0.3734  0.3734  0.3976  0.3976  0.5970  0.2583  0.5043  0.5043  0.3340
  0.3340  0.4027  0.4027  0.3659  0.3659  0.3780

  free energy =  -0.142988003352E+04  energy without entropy=  -0.142984098734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0989
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.5473: real time    3.5476
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6744: real time    3.7414

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2776046E-03  (-0.6120510E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.8087146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.3759  2.0263  1.8863  1.6815  1.6815  1.2186  1.2186  1.1694  1.1694  0.7342
  0.7342  0.9470  0.7167  0.7167  0.7284  0.7284  0.7200  0.4733  0.4733  0.6279
  0.5545  0.5545  0.4184  0.4184  0.2456  0.2456  0.3446  0.3446  0.2647  0.2647
  0.4163  0.4163  0.3811  0.3811  0.3535  0.3535  0.3869

  free energy =  -0.142988031113E+04  energy without entropy=  -0.142984068837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2675(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0681
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4246: real time    2.4249
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4856: real time    2.5201

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) : 0.8793359E-06  (-0.8605069E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.8087146 magnetization 

  free energy =  -0.142988031025E+04  energy without entropy=  -0.142984098334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5569: real time    0.5573
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.12462-17055.64770-17064.69960   -41.51937  -280.77720  -240.09242
  Hartree  2614.22810  2683.03931  2675.09984   -49.23456  -323.77074  -161.41148
  E(xc)   -3994.01345 -3994.53099 -3992.09243     1.85254     1.92351     1.19712
  Local    2238.30829  2088.90302  2106.52480    94.29374   609.68914   396.49588
  n-local -2695.91413 -2695.91413 -2695.91413     0.00000     0.00000     0.00000
  augment  1406.98399  1406.98399  1406.98399     0.00000     0.00000     0.00000
  Kinetic 10522.78021 10523.03140 10518.83317    -2.56068    -1.32061     0.45815
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.38310   -19.76658   -20.89585     2.83168     5.74409    -3.35275
  in kB     -10.21715   -14.04135   -14.84354     2.01150     4.08036    -2.38165
  external pressure =      -13.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.71 kB
  Total+kin.     5.576       7.751       3.812       0.372       4.797      -3.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.88031025 eV

  energy  without entropy=    -1429.84098334  energy(sigma->0) =    -1429.86720128
 
 d Force = 0.3011025E+00[ 0.156E+00, 0.447E+00]  d Energy = 0.3005663E+00 0.536E-03
 d Force =-0.7927751E+01[-0.104E+02,-0.542E+01]  d Ewald  =-0.7927533E+01-0.218E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.880310  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.481623 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5178: real time    0.6293
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4634.02       4572.56

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7497: real time   16.1050


--------------------------------------- Iteration   2676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0580
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6699: real time    3.6703
       DOS:  cpu time    0.0020: real time    0.0742
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7948: real time    3.8889

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2892950E+00  (-0.4224395E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.8044019 magnetization 

  free energy =  -0.143016960611E+04  energy without entropy=  -0.143012380411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.1482
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6116: real time    3.6130
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0601: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7493: real time    3.8576

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7029908E-02  (-0.8182025E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.7994829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.3954  2.0285  1.8882  1.8882  1.5398  1.2677  1.2677  1.2349  1.2349  0.7489
  0.7489  0.9085  0.9085  0.7388  0.7388  0.7413  0.7413  0.6785  0.4812  0.4812
  0.6016  0.6016  0.4123  0.4123  0.2659  0.2659  0.3455  0.3455  0.5141  0.5141
  0.2703  0.3129  0.3379  0.3379  0.3906  0.3906  0.3920  0.3920  0.3721

  free energy =  -0.143017663602E+04  energy without entropy=  -0.143013050910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0688
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4933: real time    3.4938
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6343: real time    3.6580

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3047944E-03  (-0.5859449E-03)
 number of electron     896.0000145 magnetization 
 augmentation part      199.8002258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.1771  2.0611  1.8954  1.8954  1.4657  1.4657  1.1169  1.1169  0.9116  0.9116
  0.7631  0.7631  0.7727  0.7727  0.6904  0.6904  0.5344  0.5344  0.4406  0.4406
  0.2036  0.5000  0.5000  0.2447  0.2908  0.2908  0.4386  0.4386  0.3801  0.3801
  0.3926  0.3564  0.3564  0.3379  0.3379

  free energy =  -0.143017694081E+04  energy without entropy=  -0.143013088944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2676(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0608
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.6038: real time    2.6042
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6650: real time    2.6923

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.1316603E-04  (-0.9502404E-04)
 number of electron     896.0000145 magnetization 
 augmentation part      199.8002258 magnetization 

  free energy =  -0.143017692765E+04  energy without entropy=  -0.143013101342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.44924-17054.90570-17064.76840   -65.26213  -270.10069  -235.10624
  Hartree  2618.71113  2687.96478  2673.16451   -67.95285  -318.64809  -159.65219
  E(xc)   -3993.87389 -3994.34671 -3991.94185     1.60758     1.90245     1.14945
  Local    2226.64244  2082.89703  2108.24957   136.41127   594.57529   390.43288
  n-local -2695.29691 -2695.29691 -2695.29691     0.00000     0.00000     0.00000
  augment  1406.96101  1406.96101  1406.96101     0.00000     0.00000     0.00000
  Kinetic 10521.79067 10522.77082 10517.84252    -2.00682    -1.98339     0.57256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.14626   -19.58717   -21.42102     2.79705     5.74557    -2.60354
  in kB     -10.75927   -13.91390   -15.21659     1.98691     4.08141    -1.84945
  external pressure =      -13.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.45 kB
  Total+kin.     4.821       7.702       3.825       0.277       4.518      -2.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.17692765 eV

  energy  without entropy=    -1430.13101342  energy(sigma->0) =    -1430.16162290
 
 d Force = 0.2968789E+00[ 0.151E+00, 0.443E+00]  d Energy = 0.2966174E+00 0.262E-03
 d Force =-0.7348780E+01[-0.983E+01,-0.487E+01]  d Ewald  =-0.7348620E+01-0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.176928  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.778240 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5200: real time    0.6027
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4635.28       4571.02

    ORTHCH:  cpu time    0.2493: real time    0.2494
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7625: real time   16.1758


--------------------------------------- Iteration   2677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0614
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7003: real time    3.7007
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8300: real time    3.8554

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2822086E+00  (-0.4180243E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7946372 magnetization 

  free energy =  -0.143045914942E+04  energy without entropy=  -0.143040788092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0614
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6187: real time    3.6191
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7565: real time    3.7768

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7684996E-02  (-0.8656472E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7923113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1999  1.9406  1.9406  1.9477  1.8118  1.3405  1.1945  1.1945  1.0623  1.0623
  0.7527  0.7527  0.9185  0.7820  0.6835  0.6835  0.5847  0.5847  0.5401  0.5401
  0.4845  0.4845  0.4310  0.4310  0.2093  0.4357  0.4357  0.3941  0.3941  0.2635
  0.2635  0.2976  0.2976  0.3643  0.3643  0.3256  0.3491

  free energy =  -0.143046683442E+04  energy without entropy=  -0.143041592977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0598
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5156: real time    3.5161
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6485: real time    3.6720

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2481411E-03  (-0.5811608E-03)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7919821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1593  2.1593  1.9227  1.9227  1.8895  1.2894  1.2057  1.2057  1.0922  1.0922
  0.9482  0.7477  0.7477  0.7821  0.6915  0.6915  0.6678  0.6678  0.4918  0.4918
  0.5409  0.5409  0.2116  0.2116  0.4004  0.4004  0.2536  0.4166  0.4166  0.4409
  0.4409  0.3761  0.3761  0.3307  0.3307  0.3284  0.3533  0.3920

  free energy =  -0.143046708256E+04  energy without entropy=  -0.143041612096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2677(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0583
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.5125: real time    2.5130
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5745: real time    2.5973

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.1386982E-04  (-0.9298657E-04)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7919821 magnetization 

  free energy =  -0.143046706869E+04  energy without entropy=  -0.143041608412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.95595-17055.72566-17063.82484   -90.02145  -259.70067  -229.68701
  Hartree  2623.47582  2691.32468  2672.45632   -87.31334  -313.89582  -157.69967
  E(xc)   -3993.75390 -3994.17334 -3991.82078     1.37334     1.88281     1.09605
  Local    2214.93132  2080.18831  2107.86908   180.12940   580.09987   383.80272
  n-local -2694.77424 -2694.77424 -2694.77424     0.00000     0.00000     0.00000
  augment  1406.92652  1406.92652  1406.92652     0.00000     0.00000     0.00000
  Kinetic 10520.92516 10522.35679 10516.93227    -1.42921    -2.66791     0.70778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.85674   -19.50840   -21.86714     2.73874     5.71828    -1.78013
  in kB     -11.26397   -13.85795   -15.53350     1.94549     4.06203    -1.26453
  external pressure =      -13.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      5.19 kB
  Total+kin.     4.125       7.534       3.920       0.184       4.207      -2.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.46706869 eV

  energy  without entropy=    -1430.41608412  energy(sigma->0) =    -1430.45007383
 
 d Force = 0.2904426E+00[ 0.144E+00, 0.436E+00]  d Energy = 0.2901410E+00 0.302E-03
 d Force =-0.6616775E+01[-0.906E+01,-0.418E+01]  d Ewald  =-0.6616674E+01-0.100E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1516


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.467069  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.068381 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5209: real time    0.5976
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4636.12       4575.52

    ORTHCH:  cpu time    0.2512: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7414: real time   16.0200


--------------------------------------- Iteration   2678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6996: real time    3.7000
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8289: real time    3.8663

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2741970E+00  (-0.4635215E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7882028 magnetization 

  free energy =  -0.143074127954E+04  energy without entropy=  -0.143068748550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0605
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6217: real time    3.6221
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0601: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7574: real time    3.7785

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8959330E-02  (-0.9853802E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7871554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.0776  2.0613  2.0613  1.8623  1.8623  1.2259  1.2259  1.0769  1.0769  0.7694
  0.7694  0.9262  0.9262  0.7464  0.7464  0.5369  0.5369  0.6372  0.4170  0.4170
  0.5619  0.4851  0.4851  0.2429  0.2668  0.2668  0.4056  0.4056  0.3897  0.3897
  0.3065  0.3230  0.3230  0.3619  0.4071

  free energy =  -0.143075023887E+04  energy without entropy=  -0.143069586235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0640
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5939: real time    3.5942
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7330: real time    3.7525

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3620239E-03  (-0.6707437E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7851373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.1907  2.1907  1.9333  1.8627  1.8627  1.2367  1.2367  1.1033  1.1033  0.9433
  0.9433  0.8055  0.8055  0.7288  0.7288  0.6709  0.6709  0.5350  0.5350  0.5921
  0.4153  0.4153  0.2319  0.2642  0.2642  0.3872  0.3872  0.4565  0.4002  0.4002
  0.4004  0.4004  0.3182  0.3330  0.3330  0.3591

  free energy =  -0.143075060089E+04  energy without entropy=  -0.143069644172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2678(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0722
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4363: real time    2.4366
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5120: real time    2.5369

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4459683E-04  (-0.9111545E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7851373 magnetization 

  free energy =  -0.143075064549E+04  energy without entropy=  -0.143069659047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.84781-17057.93017-17062.01337  -115.69758  -249.70122  -223.81578
  Hartree  2627.85544  2693.51043  2671.75383  -107.00318  -309.06502  -155.18075
  E(xc)   -3993.64114 -3993.99900 -3991.71560     1.14852     1.86469     1.03837
  Local    2203.90439  2080.03552  2106.58616   224.98249   565.91129   376.16197
  n-local -2694.34888 -2694.34888 -2694.34888     0.00000     0.00000     0.00000
  augment  1406.88916  1406.88916  1406.88916     0.00000     0.00000     0.00000
  Kinetic 10520.29134 10521.85127 10516.19723    -0.82386    -3.37326     0.85116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.52898   -19.62315   -22.28293     2.60639     5.63648    -0.94504
  in kB     -11.74150   -13.93947   -15.82886     1.85147     4.00392    -0.67132
  external pressure =      -13.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.91 kB
  Total+kin.     3.479       7.185       4.056       0.056       3.847      -1.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.75064549 eV

  energy  without entropy=    -1430.69659047  energy(sigma->0) =    -1430.73262715
 
 d Force = 0.2837048E+00[ 0.138E+00, 0.429E+00]  d Energy = 0.2835768E+00 0.128E-03
 d Force =-0.5715531E+01[-0.812E+01,-0.331E+01]  d Ewald  =-0.5715448E+01-0.832E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1214


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.750645  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.351958 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5266: real time    0.6170
    FEWALD:  cpu time    0.0086: real time    0.0094

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4637.39       4571.02

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7741: real time   16.0610


--------------------------------------- Iteration   2679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0600
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7719: real time    3.7722
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8967: real time    3.9212

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2683908E+00  (-0.5130365E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7814836 magnetization 

  free energy =  -0.143101899171E+04  energy without entropy=  -0.143096399257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6396: real time    3.6400
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.7992

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9516068E-02  (-0.1037173E-01)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7805190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1285  2.1285  2.0869  1.8725  1.8725  1.3714  1.3714  1.1705  1.1705  1.0506
  1.0506  0.8882  0.8882  0.6642  0.6642  0.7162  0.7162  0.5444  0.5444  0.5853
  0.5853  0.4179  0.4179  0.5124  0.2333  0.2516  0.2516  0.3974  0.3974  0.4203
  0.4203  0.2988  0.3604  0.3604  0.3425  0.3425  0.3816  0.4143

  free energy =  -0.143102850778E+04  energy without entropy=  -0.143097363859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0714
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4114: real time    3.4117
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5520: real time    3.5768

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4253351E-03  (-0.6412181E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7787753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.1808  2.1808  2.0349  2.0349  1.7963  1.3797  1.3797  1.2071  1.2071  1.0668
  1.0668  0.8911  0.8911  0.6638  0.6638  0.7264  0.7264  0.5743  0.5743  0.5747
  0.5747  0.4082  0.4082  0.4289  0.4289  0.2371  0.2371  0.4752  0.2678  0.4008
  0.4008  0.3898  0.3898  0.3778  0.3778  0.3320  0.3320  0.3395  0.3395

  free energy =  -0.143102893312E+04  energy without entropy=  -0.143097423305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2679(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0609
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2731: real time    2.2733
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3412: real time    2.3624

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3971450E-04  (-0.7126927E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7787753 magnetization 

  free energy =  -0.143102897283E+04  energy without entropy=  -0.143097419612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5554: real time    0.5558
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.33153-17061.31178-17059.51517  -142.17347  -240.23701  -217.48210
  Hartree  2631.88790  2694.42706  2671.66311  -126.88584  -304.29809  -152.19394
  E(xc)   -3993.53991 -3993.83775 -3991.63949     0.94653     1.85452     0.98554
  Local    2193.79766  2082.33804  2104.07271   270.80561   552.31716   367.62124
  n-local -2693.98124 -2693.98124 -2693.98124     0.00000     0.00000     0.00000
  augment  1406.83682  1406.83682  1406.83682     0.00000     0.00000     0.00000
  Kinetic 10519.79345 10521.19038 10515.50950    -0.19074    -4.11352     0.98371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.16833   -19.96994   -22.68524     2.50208     5.52306    -0.08555
  in kB     -12.19566   -14.18581   -16.11464     1.77737     3.92335    -0.06077
  external pressure =      -14.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.58 kB
  Total+kin.     2.879       6.631       4.218      -0.033       3.462      -0.976


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.02897283 eV

  energy  without entropy=    -1430.97419612  energy(sigma->0) =    -1431.01071393
 
 d Force = 0.2786670E+00[ 0.134E+00, 0.423E+00]  d Energy = 0.2783273E+00 0.340E-03
 d Force =-0.4632892E+01[-0.700E+01,-0.227E+01]  d Ewald  =-0.4632818E+01-0.737E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.028973  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.630285 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5211: real time    0.5994
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4632.61       4566.52

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4999: real time   15.7788


--------------------------------------- Iteration   2680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0760
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8033: real time    3.8037
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9292: real time    3.9698

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2675957E+00  (-0.3964914E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7755585 magnetization 

  free energy =  -0.143129652885E+04  energy without entropy=  -0.143124301878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6393: real time    3.6400
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7750: real time    3.8021

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8186176E-02  (-0.9052310E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7697622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2000  2.2000  2.0594  2.0594  1.6580  1.6580  1.4366  1.1720  1.1720  0.8933
  0.7820  0.7820  0.7786  0.7786  0.5989  0.5989  0.5637  0.5637  0.6074  0.2055
  0.4808  0.4808  0.5368  0.3928  0.3928  0.3534  0.3534  0.2994  0.2994  0.3284
  0.3284  0.4005  0.4005  0.3824  0.3824  0.3492

  free energy =  -0.143130471503E+04  energy without entropy=  -0.143125124406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0701
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6266: real time    3.6270
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7659: real time    3.7917

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2049192E-03  (-0.6480616E-03)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7721367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.2596  2.1508  2.1508  2.0807  1.7931  1.4941  1.4941  1.1664  1.1664  0.7273
  0.7273  0.9042  0.7951  0.7951  0.5494  0.5494  0.6905  0.6905  0.5600  0.5600
  0.6068  0.2057  0.4019  0.4019  0.3355  0.3355  0.4099  0.4099  0.4132  0.4132
  0.3703  0.3703  0.3020  0.3020  0.3099  0.3618  0.3618

  free energy =  -0.143130491995E+04  energy without entropy=  -0.143125157345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2680(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4109: real time    2.4112
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4823: real time    2.5016

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1063567E-04  (-0.7342777E-04)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7721367 magnetization 

  free energy =  -0.143130493058E+04  energy without entropy=  -0.143125153918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5607: real time    0.5611
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.60812-17065.64347-17056.54256  -169.31438  -231.44541  -210.68779
  Hartree  2634.88060  2694.49213  2671.78476  -146.87004  -299.76457  -148.62636
  E(xc)   -3993.43199 -3993.67292 -3991.57868     0.76321     1.85267     0.92914
  Local    2185.47974  2086.41617  2100.83025   317.29826   539.59812   357.94242
  n-local -2693.66753 -2693.66753 -2693.66753     0.00000     0.00000     0.00000
  augment  1406.79372  1406.79372  1406.79372     0.00000     0.00000     0.00000
  Kinetic 10519.45381 10520.45014 10514.95107     0.48633    -4.86745     1.15662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.73125   -20.46324   -23.06044     2.36338     5.37336     0.71403
  in kB     -12.59554   -14.53623   -16.38117     1.67884     3.81701     0.50722
  external pressure =      -14.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.24 kB
  Total+kin.     2.358       5.941       4.410      -0.128       3.051      -0.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.30493058 eV

  energy  without entropy=    -1431.25153918  energy(sigma->0) =    -1431.28713345
 
 d Force = 0.2764945E+00[ 0.133E+00, 0.420E+00]  d Energy = 0.2759578E+00 0.537E-03
 d Force =-0.3364636E+01[-0.569E+01,-0.104E+01]  d Ewald  =-0.3364501E+01-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1193


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.304931  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.906243 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5242: real time    0.6009
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4631.62       4567.78

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.8869: real time   16.1872


--------------------------------------- Iteration   2681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7867: real time    3.7870
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9130: real time    3.9366

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2680176E+00  (-0.4476949E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7677252 magnetization 

  free energy =  -0.143157293752E+04  energy without entropy=  -0.143152243549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0710
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6625: real time    3.6628
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8277

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8804704E-02  (-0.9632203E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7646760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.2040  2.2040  2.2436  2.1518  1.6378  1.6378  1.6166  1.1520  1.1520  0.9164
  0.9164  0.8163  0.8163  0.7280  0.7280  0.8128  0.5996  0.5996  0.5437  0.5437
  0.6238  0.2109  0.3916  0.3916  0.4723  0.4723  0.3837  0.3837  0.3115  0.3115
  0.4283  0.4283  0.2963  0.2963  0.3041  0.3687  0.3687  0.3586  0.3932

  free energy =  -0.143158174222E+04  energy without entropy=  -0.143153123153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0640
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4461: real time    3.4465
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5844: real time    3.6053

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3770002E-03  (-0.5509333E-03)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7657790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.3246  2.3246  2.2005  1.6912  1.5400  1.5400  1.2920  1.0086  1.0086  0.8831
  0.8831  0.8801  0.8801  0.6008  0.6008  0.6131  0.6131  0.5100  0.5100  0.3522
  0.3522  0.4309  0.4309  0.4469  0.4469  0.2183  0.2698  0.2698  0.2808  0.3067
  0.3067  0.3960  0.3960  0.3792  0.3792

  free energy =  -0.143158211922E+04  energy without entropy=  -0.143153163631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2681(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0695
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2284: real time    2.2286
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2998: real time    2.3265

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3038672E-04  (-0.6330424E-04)
 number of electron     895.9999675 magnetization 
 augmentation part      199.7657790 magnetization 

  free energy =  -0.143158214961E+04  energy without entropy=  -0.143153170350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5599: real time    0.5603
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0649: real time    0.0653
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.86608-17070.68610-17053.32576  -196.96166  -223.46113  -203.45133
  Hartree  2637.28977  2694.04029  2671.98716  -166.85428  -295.46712  -144.51570
  E(xc)   -3993.31231 -3993.50957 -3991.52651     0.59560     1.85863     0.87697
  Local    2178.78684  2091.78565  2097.36759   364.24771   527.88020   347.21211
  n-local -2693.38838 -2693.38838 -2693.38838     0.00000     0.00000     0.00000
  augment  1406.77468  1406.77468  1406.77468     0.00000     0.00000     0.00000
  Kinetic 10519.17645 10519.60729 10514.37862     1.21499    -5.63689     1.33926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.17051   -21.00762   -23.36408     2.24237     5.17369     1.46131
  in kB     -12.90757   -14.92293   -16.59687     1.59288     3.67517     1.03805
  external pressure =      -14.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.93 kB
  Total+kin.     1.949       5.189       4.657      -0.192       2.610       0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.58214961 eV

  energy  without entropy=    -1431.53170350  energy(sigma->0) =    -1431.56533424
 
 d Force = 0.2777913E+00[ 0.136E+00, 0.420E+00]  d Energy = 0.2772190E+00 0.572E-03
 d Force =-0.1916364E+01[-0.420E+01, 0.369E+00]  d Ewald  =-0.1916129E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1561


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.582150  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.183462 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5309: real time    0.6205
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4629.23       4567.50

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5327: real time   15.8505


--------------------------------------- Iteration   2682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.7690: real time    3.7694
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8947: real time    3.9286

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2731983E+00  (-0.4434302E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7618648 magnetization 

  free energy =  -0.143185531757E+04  energy without entropy=  -0.143180846759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0628
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6767: real time    3.6771
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8131: real time    3.8342

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8442683E-02  (-0.9168663E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7590219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.3238  2.3238  2.1878  1.7510  1.5913  1.5913  1.3739  1.0253  1.0253  0.9565
  0.9565  0.9502  0.6611  0.6611  0.6969  0.6969  0.6531  0.5331  0.5331  0.3865
  0.3865  0.4728  0.4728  0.2284  0.3024  0.3024  0.4681  0.3975  0.3975  0.4219
  0.4219  0.3751  0.3330  0.3330  0.2814  0.3012  0.3012

  free energy =  -0.143186376025E+04  energy without entropy=  -0.143181690017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3589: real time    3.3593
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4877: real time    3.5228

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3328062E-03  (-0.4913120E-03)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7595704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.3296  2.3296  2.1752  1.8457  1.5658  1.5658  1.3927  1.0152  1.0152  1.0125
  1.0125  0.9509  0.7118  0.7118  0.6910  0.6910  0.6548  0.5341  0.5341  0.5134
  0.5134  0.3679  0.3679  0.2309  0.4298  0.4298  0.2850  0.2850  0.2813  0.2813
  0.3183  0.3183  0.4183  0.4183  0.3745  0.3745  0.4340  0.4340

  free energy =  -0.143186409306E+04  energy without entropy=  -0.143181731801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2682(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0664
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1456: real time    2.1458
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2118: real time    2.2401

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2601063E-04  (-0.5128094E-04)
 number of electron     895.9999659 magnetization 
 augmentation part      199.7595704 magnetization 

  free energy =  -0.143186411907E+04  energy without entropy=  -0.143181724642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5656: real time    0.5660
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.27251-17076.18872-17050.11180  -224.93300  -216.40749  -195.80970
  Hartree  2638.89397  2692.57733  2672.11572  -186.63965  -291.26838  -139.98404
  E(xc)   -3993.17036 -3993.34696 -3991.47759     0.44848     1.87444     0.82409
  Local    2173.98459  2098.52777  2093.91639   411.25922   517.14581   335.50291
  n-local -2693.06005 -2693.06005 -2693.06005     0.00000     0.00000     0.00000
  augment  1406.77443  1406.77443  1406.77443     0.00000     0.00000     0.00000
  Kinetic 10518.91558 10518.72714 10513.77720     1.97475    -6.41409     1.57588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.56584   -21.62055   -23.69719     2.10980     4.93028     2.10913
  in kB     -13.18839   -15.35833   -16.83349     1.49871     3.50227     1.49824
  external pressure =      -15.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.61 kB
  Total+kin.     1.595       4.370       4.880      -0.245       2.150       0.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.86411907 eV

  energy  without entropy=    -1431.81724642  energy(sigma->0) =    -1431.84849485
 
 d Force = 0.2823804E+00[ 0.141E+00, 0.424E+00]  d Energy = 0.2819695E+00 0.411E-03
 d Force =-0.3051656E+00[-0.256E+01, 0.195E+01]  d Ewald  =-0.3047682E+00-0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.864119  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.465432 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5351: real time    0.6033
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.72 KBytes
  max/ min on nodes  :       4631.77       4564.83

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3663: real time   15.7107


--------------------------------------- Iteration   2683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0634
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7321: real time    3.7325
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    3.8568: real time    3.8858

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2812103E+00  (-0.4465411E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7550199 magnetization 

  free energy =  -0.143214530332E+04  energy without entropy=  -0.143210208094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0713
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6661: real time    3.6665
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7954: real time    3.8313

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8712404E-02  (-0.9402214E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7555472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.2953  2.2078  2.1086  1.7417  1.7417  1.2110  1.0517  1.0517  1.0708  0.7399
  0.7399  0.7960  0.7960  0.7280  0.7280  0.5758  0.5758  0.4595  0.4595  0.5167
  0.5167  0.4154  0.4154  0.3722  0.3722  0.2385  0.2488  0.4083  0.4083  0.3687
  0.3687  0.3174  0.3174  0.3247  0.3247

  free energy =  -0.143215401572E+04  energy without entropy=  -0.143211084581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0642
    SETDIJ:  cpu time    0.0267: real time    0.0269
     EDDAV:  cpu time    3.3693: real time    3.3696
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4998: real time    3.5291

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3815242E-03  (-0.5160298E-03)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7537345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.3039  2.2071  2.1087  1.7608  1.7608  1.2343  1.0947  1.0947  1.0036  0.8648
  0.8648  0.8103  0.8103  0.6030  0.6030  0.6389  0.6389  0.5751  0.5751  0.4707
  0.4707  0.3885  0.3885  0.2331  0.4295  0.4295  0.4068  0.4068  0.3110  0.3110
  0.2722  0.3956  0.3559  0.3559  0.3156  0.3156

  free energy =  -0.143215439725E+04  energy without entropy=  -0.143211128445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2683(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0763
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2029: real time    2.2032
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2752: real time    2.3076

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3556420E-04  (-0.6005747E-04)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7537345 magnetization 

  free energy =  -0.143215443281E+04  energy without entropy=  -0.143211138794E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.96571-17081.90102-17047.15151  -253.02375  -210.38791  -187.81855
  Hartree  2639.51331  2690.71097  2672.03095  -206.09008  -287.58751  -134.90324
  E(xc)   -3992.99826 -3993.17484 -3991.42149     0.31973     1.89708     0.76983
  Local    2171.45331  2105.86542  2090.94292   457.99997   507.90548   322.71747
  n-local -2692.75128 -2692.75128 -2692.75128     0.00000     0.00000     0.00000
  augment  1406.80926  1406.80926  1406.80926     0.00000     0.00000     0.00000
  Kinetic 10518.66408 10517.84265 10513.15707     2.75730    -7.16470     1.88063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.90678   -22.23032   -24.01557     1.96318     4.66244     2.64614
  in kB     -13.43058   -15.79149   -17.05966     1.39456     3.31200     1.87971
  external pressure =      -15.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      3.32 kB
  Total+kin.     1.303       3.542       5.103      -0.291       1.689       0.978


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.15443281 eV

  energy  without entropy=    -1432.11138794  energy(sigma->0) =    -1432.14008452
 
 d Force = 0.2905114E+00[ 0.151E+00, 0.430E+00]  d Energy = 0.2903137E+00 0.198E-03
 d Force = 0.1444766E+01[-0.777E+00, 0.367E+01]  d Ewald  = 0.1445372E+01-0.606E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.154433  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.755745 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5291: real time    0.6420
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4632.75       4568.20

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3579: real time   15.6889


--------------------------------------- Iteration   2684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0737
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7316: real time    3.7330
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    3.8974

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2934367E+00  (-0.4199118E-02)
 number of electron     895.9999525 magnetization 
 augmentation part      199.7502536 magnetization 

  free energy =  -0.143244783396E+04  energy without entropy=  -0.143240903546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8147

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8377204E-02  (-0.9075557E-02)
 number of electron     895.9999525 magnetization 
 augmentation part      199.7467869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.2895  2.1761  2.1102  1.7703  1.7703  1.2915  1.2915  1.2632  0.9409  0.9409
  0.8302  0.8302  0.6687  0.6687  0.7538  0.7538  0.6771  0.6771  0.4832  0.4832
  0.5238  0.5238  0.4002  0.4002  0.4459  0.4459  0.2328  0.4258  0.4258  0.3702
  0.3702  0.3099  0.3099  0.3995  0.2647  0.3363  0.3363  0.2913

  free energy =  -0.143245621117E+04  energy without entropy=  -0.143241754814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0699
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4540: real time    3.4549
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5831: real time    3.6172

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3394767E-03  (-0.4861568E-03)
 number of electron     895.9999525 magnetization 
 augmentation part      199.7473246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.2919  2.1394  2.1394  1.7692  1.7692  1.3565  1.3565  1.2651  0.9826  0.9826
  0.8687  0.6576  0.6576  0.7862  0.7862  0.7232  0.7232  0.7248  0.5790  0.5790
  0.4663  0.4663  0.2174  0.3781  0.3781  0.2546  0.3028  0.3028  0.4387  0.4387
  0.3848  0.3848  0.4466  0.4466  0.3589  0.3589  0.2872  0.3993  0.3614

  free energy =  -0.143245655064E+04  energy without entropy=  -0.143241798733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2684(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1813: real time    2.1815
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2539: real time    2.2728

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2170273E-04  (-0.4888009E-04)
 number of electron     895.9999525 magnetization 
 augmentation part      199.7473246 magnetization 

  free energy =  -0.143245657235E+04  energy without entropy=  -0.143241790701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.04706-17087.57627-17044.69251  -281.00678  -205.48343  -179.55159
  Hartree  2639.18256  2688.58361  2671.41068  -225.02474  -284.16515  -129.29153
  E(xc)   -3992.80438 -3993.00262 -3991.36239     0.21346     1.92674     0.71711
  Local    2171.22498  2113.34602  2088.96258   504.11561   499.91432   308.93688
  n-local -2692.40153 -2692.40153 -2692.40153     0.00000     0.00000     0.00000
  augment  1406.85561  1406.85561  1406.85561     0.00000     0.00000     0.00000
  Kinetic 10518.35203 10516.91972 10512.45851     3.52312    -7.86156     2.24755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.26926   -22.90692   -24.40051     1.82066     4.33092     3.05842
  in kB     -13.68807   -16.27212   -17.33311     1.29332     3.07650     2.17257
  external pressure =      -15.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.98 kB
  Total+kin.     1.018       2.663       5.263      -0.316       1.205       1.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.45657235 eV

  energy  without entropy=    -1432.41790701  energy(sigma->0) =    -1432.44368390
 
 d Force = 0.3022152E+00[ 0.163E+00, 0.441E+00]  d Energy = 0.3021395E+00 0.757E-04
 d Force = 0.3297074E+01[ 0.110E+01, 0.550E+01]  d Ewald  = 0.3297908E+01-0.834E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.456572  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.057885 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5295: real time    0.6129
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4629.94       4570.17

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4226: real time   15.7190


--------------------------------------- Iteration   2685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0621
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7252: real time    3.7255
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.8762

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3073561E+00  (-0.4137657E-02)
 number of electron     895.9999479 magnetization 
 augmentation part      199.7423396 magnetization 

  free energy =  -0.143276390675E+04  energy without entropy=  -0.143273047253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0774
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6700: real time    3.6703
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8124: real time    3.8408

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8821733E-02  (-0.9490070E-02)
 number of electron     895.9999479 magnetization 
 augmentation part      199.7363938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.2770  2.2230  1.7583  1.7583  1.6708  1.4235  1.4235  1.0215  1.0215  0.8984
  0.8984  0.6769  0.6769  0.7428  0.7428  0.6927  0.5924  0.5924  0.4890  0.4890
  0.3701  0.3701  0.2785  0.2785  0.2533  0.4891  0.4891  0.4072  0.4072  0.3441
  0.3441  0.3297  0.3637  0.3637  0.4254  0.4064

  free energy =  -0.143277272848E+04  energy without entropy=  -0.143273926772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0629
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3784: real time    3.3787
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5165: real time    3.5371

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3258849E-03  (-0.5101221E-03)
 number of electron     895.9999479 magnetization 
 augmentation part      199.7386592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2717  2.2444  1.7900  1.7900  1.7176  1.4382  1.4382  1.0366  1.0366  0.8888
  0.8888  0.7097  0.7097  0.7428  0.7428  0.6938  0.5266  0.5266  0.5674  0.5674
  0.4638  0.4638  0.5633  0.3583  0.3583  0.2533  0.2783  0.2783  0.4049  0.4049
  0.4667  0.3609  0.3609  0.3285  0.4086  0.3699  0.3699

  free energy =  -0.143277305437E+04  energy without entropy=  -0.143273980880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2685(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0695
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2209: real time    2.2211
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2941: real time    2.3182

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2847893E-04  (-0.5990411E-04)
 number of electron     895.9999479 magnetization 
 augmentation part      199.7386592 magnetization 

  free energy =  -0.143277308285E+04  energy without entropy=  -0.143273977753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5595: real time    0.5600
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.57566-17092.97544-17042.97571  -308.63414  -201.74744  -171.09956
  Hartree  2637.88382  2686.35886  2670.18592  -243.40359  -281.17140  -123.34127
  E(xc)   -3992.58626 -3992.83433 -3991.29735     0.12438     1.96084     0.66979
  Local    2173.39242  2120.54734  2088.27990   549.27623   493.42819   294.42062
  n-local -2692.00502 -2692.00502 -2692.00502     0.00000     0.00000     0.00000
  augment  1406.91284  1406.91284  1406.91284     0.00000     0.00000     0.00000
  Kinetic 10517.92062 10515.96843 10511.64731     4.26479    -8.45896     2.66210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.68872   -23.65880   -24.88359     1.62766     4.01123     3.31169
  in kB     -13.98604   -16.80622   -17.67626     1.15622     2.84941     2.35248
  external pressure =      -16.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.59 kB
  Total+kin.     0.714       1.736       5.329      -0.360       0.756       1.653


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.77308285 eV

  energy  without entropy=    -1432.73977753  energy(sigma->0) =    -1432.76198108
 
 d Force = 0.3163903E+00[ 0.178E+00, 0.455E+00]  d Energy = 0.3165105E+00-0.120E-03
 d Force = 0.5209462E+01[ 0.302E+01, 0.740E+01]  d Ewald  = 0.5210545E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.773083  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.374395 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5301: real time    0.6528
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4631.06       4569.19

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4113: real time   15.7163


--------------------------------------- Iteration   2686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7477: real time    3.7481
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9049

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3223963E+00  (-0.5047118E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.7329383 magnetization 

  free energy =  -0.143309545069E+04  energy without entropy=  -0.143306816541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6637: real time    3.6641
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8226

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9681135E-02  (-0.1044287E-01)
 number of electron     895.9999594 magnetization 
 augmentation part      199.7282321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.2806  2.2193  1.7828  1.7408  1.7408  1.5013  1.5013  1.0673  1.0673  1.0053
  1.0053  0.6853  0.6853  0.7874  0.7874  0.7586  0.6796  0.6486  0.6486  0.5721
  0.5721  0.4825  0.4825  0.3674  0.3674  0.2576  0.2709  0.2709  0.3887  0.3887
  0.4318  0.4318  0.3894  0.3894  0.3599  0.3599  0.3797  0.3797  0.3430

  free energy =  -0.143310513183E+04  energy without entropy=  -0.143307782883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0779
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4786: real time    3.4789
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6232: real time    3.6511

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3936883E-03  (-0.5893155E-03)
 number of electron     895.9999594 magnetization 
 augmentation part      199.7294121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2138  2.1881  1.7496  1.7496  1.7357  1.3346  1.3346  1.0659  1.0659  0.9572
  0.9572  0.7825  0.7825  0.6992  0.6992  0.7365  0.5250  0.5250  0.5173  0.5173
  0.3658  0.3658  0.5080  0.5080  0.4149  0.4149  0.2873  0.2873  0.2874  0.2874
  0.2960  0.4126  0.4126  0.4043  0.3721

  free energy =  -0.143310552552E+04  energy without entropy=  -0.143307833929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2686(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3310: real time    2.3312
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4018: real time    2.4211

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2834445E-04  (-0.7591713E-04)
 number of electron     895.9999594 magnetization 
 augmentation part      199.7294121 magnetization 

  free energy =  -0.143310555386E+04  energy without entropy=  -0.143307833994E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5686: real time    0.5690
    STRESS:  cpu time    0.2024: real time    0.2024
    FORCOR:  cpu time    0.0643: real time    1.9444
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.56212-17097.87607-17042.22340  -335.64257  -199.20421  -162.56646
  Hartree  2635.34532  2683.67109  2668.16063  -261.00417  -278.64282  -116.78526
  E(xc)   -3992.34294 -3992.66396 -3991.22031     0.05887     1.99655     0.62350
  Local    2178.16282  2127.55405  2089.21062   593.07664   488.46086   278.98769
  n-local -2691.50195 -2691.50195 -2691.50195     0.00000     0.00000     0.00000
  augment  1406.97646  1406.97646  1406.97646     0.00000     0.00000     0.00000
  Kinetic 10517.35982 10515.03121 10510.72454     4.93865    -8.92182     3.15056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.19407   -24.44065   -25.50487     1.42742     3.68857     3.41003
  in kB     -14.34502   -17.36162   -18.11760     1.01398     2.62021     2.42234
  external pressure =      -16.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.14 kB
  Total+kin.     0.369       0.799       5.265      -0.393       0.337       1.875


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.10555386 eV

  energy  without entropy=    -1433.07833994  energy(sigma->0) =    -1433.09648255
 
 d Force = 0.3320401E+00[ 0.194E+00, 0.471E+00]  d Energy = 0.3324710E+00-0.431E-03
 d Force = 0.7133454E+01[ 0.495E+01, 0.932E+01]  d Ewald  = 0.7134713E+01-0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.1218


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.105554  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.706866 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5375: real time    0.8720
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4632.61       4570.31

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6611: real time   18.0612


--------------------------------------- Iteration   2687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0596
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7439: real time    3.7443
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.8932

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3375478E+00  (-0.5978493E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7220894 magnetization 

  free energy =  -0.143344307330E+04  energy without entropy=  -0.143342168640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0800
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6464: real time    3.6468
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7920: real time    3.8205

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1019879E-01  (-0.1088097E-01)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7171677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.2069  2.0643  1.9260  1.9260  1.7630  1.3654  1.2057  1.1608  1.1608  1.0535
  1.0535  0.7978  0.7978  0.7815  0.7187  0.7187  0.5720  0.5720  0.5752  0.5752
  0.3704  0.3704  0.4900  0.4900  0.4468  0.4468  0.2520  0.2822  0.2822  0.3301
  0.3301  0.4808  0.3851  0.3851  0.3575  0.3928  0.3928

  free energy =  -0.143345327209E+04  energy without entropy=  -0.143343229574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0698
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4725: real time    3.4728
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6124: real time    3.6382

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3510865E-03  (-0.6196085E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7187358 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.2066  2.1213  1.8711  1.8711  1.5069  1.5069  1.4188  1.2383  1.0539  1.0539
  1.0245  1.0245  0.8479  0.7318  0.7318  0.6747  0.6747  0.5653  0.5653  0.6424
  0.3871  0.3871  0.2336  0.3772  0.3772  0.3180  0.3180  0.4581  0.4581  0.3424
  0.3424  0.4619  0.4429  0.4429  0.3869  0.3869  0.3714  0.3714

  free energy =  -0.143345362317E+04  energy without entropy=  -0.143343228761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2687(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0619
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3351: real time    2.3354
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4053: real time    2.4244

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3751986E-04  (-0.7364211E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.7187358 magnetization 

  free energy =  -0.143345366069E+04  energy without entropy=  -0.143343255957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5586: real time    0.5591
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.96705-17102.07842-17042.63815  -361.75966  -197.84946  -154.06605
  Hartree  2631.42615  2681.09299  2665.39809  -277.80419  -276.39293  -110.18600
  E(xc)   -3992.08240 -3992.48915 -3991.13416     0.01484     2.03234     0.58815
  Local    2185.59349  2133.55837  2091.83403   635.22402   484.81349   263.39669
  n-local -2690.92888 -2690.92888 -2690.92888     0.00000     0.00000     0.00000
  augment  1407.02229  1407.02229  1407.02229     0.00000     0.00000     0.00000
  Kinetic 10516.65458 10514.07521 10509.71736     5.54473    -9.23424     3.65311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.91331   -25.37908   -26.36090     1.21974     3.36920     3.38591
  in kB     -14.85594   -18.02824   -18.72568     0.86645     2.39334     2.40521
  external pressure =      -17.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.55 kB
  Total+kin.    -0.108      -0.230       4.997      -0.417      -0.045       2.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.45366069 eV

  energy  without entropy=    -1433.43255957  energy(sigma->0) =    -1433.44662698
 
 d Force = 0.3480354E+00[ 0.209E+00, 0.487E+00]  d Energy = 0.3481068E+00-0.714E-04
 d Force = 0.9020534E+01[ 0.683E+01, 0.112E+02]  d Ewald  = 0.9021921E+01-0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.453661  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.054973 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5336: real time    0.6301
    FEWALD:  cpu time    0.0086: real time    0.0119

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4631.34       4569.75

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6222: real time   15.9190


--------------------------------------- Iteration   2688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0647
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7230: real time    3.7234
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8499: real time    3.8792

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3511797E+00  (-0.7794876E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7108720 magnetization 

  free energy =  -0.143380480287E+04  energy without entropy=  -0.143378848674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0742
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5978: real time    3.5981
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7275: real time    3.7706

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1170530E-01  (-0.1236351E-01)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7065965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.2010  2.1445  1.7481  1.7481  1.4689  1.4689  1.2885  1.2885  1.0482  1.0482
  0.8508  0.8508  0.8702  0.7418  0.7418  0.5826  0.5826  0.6188  0.3830  0.3830
  0.4717  0.4717  0.4629  0.4629  0.2885  0.2885  0.3222  0.3222  0.3825  0.3825
  0.4574  0.4121  0.4121  0.4065  0.4065

  free energy =  -0.143381650817E+04  energy without entropy=  -0.143380038794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0727
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4631: real time    3.4634
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6071: real time    3.6281

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4828354E-03  (-0.7056835E-03)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7079626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2131  2.1678  1.7118  1.7118  1.4902  1.3769  1.3769  1.3068  1.0808  1.0808
  1.0858  0.9133  0.9133  0.7399  0.7399  0.5585  0.5585  0.6221  0.4865  0.4865
  0.3853  0.3853  0.4215  0.4215  0.4693  0.4693  0.3117  0.3117  0.2888  0.3233
  0.3827  0.3827  0.4542  0.3910  0.3910  0.3927

  free energy =  -0.143381699100E+04  energy without entropy=  -0.143380045623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2688(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0706
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.6370: real time    2.6373
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.7106: real time    2.7348

 eigenvalue-minimisations  :  1152
 total energy-change (2. order) : 0.8980751E-05  (-0.9893925E-04)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7079626 magnetization 

  free energy =  -0.143381698202E+04  energy without entropy=  -0.143380073239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0364: real time    0.0365
    FORNL :  cpu time    0.5672: real time    0.5676
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0635: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17108.70364-17105.40562-17044.40025  -386.71005  -197.65485  -145.71783
  Hartree  2626.78176  2678.75944  2661.54789  -293.57069  -275.00713  -103.26957
  E(xc)   -3991.80094 -3992.30198 -3991.01948    -0.00696     2.06469     0.55942
  Local    2195.03582  2138.40403  2096.83662   675.21605   483.09121   247.41467
  n-local -2690.27392 -2690.27392 -2690.27392     0.00000     0.00000     0.00000
  augment  1407.08364  1407.08364  1407.08364     0.00000     0.00000     0.00000
  Kinetic 10515.80743 10513.14743 10508.57418     6.05793    -9.37632     4.18849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.70132   -26.21845   -27.28281     0.98628     3.11761     3.17517
  in kB     -15.41571   -18.62449   -19.38057     0.70061     2.21462     2.25551
  external pressure =      -17.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.95 kB
  Total+kin.    -0.617      -1.162       4.638      -0.447      -0.341       2.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.81698202 eV

  energy  without entropy=    -1433.80073239  energy(sigma->0) =    -1433.81156548
 
 d Force = 0.3638481E+00[ 0.225E+00, 0.502E+00]  d Energy = 0.3633213E+00 0.527E-03
 d Force = 0.1082446E+02[ 0.862E+01, 0.130E+02]  d Ewald  = 0.1082587E+02-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.816982  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.418295 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5232: real time    0.5956
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4636.83       4571.30

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.8275: real time   16.1091


--------------------------------------- Iteration   2689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8073: real time    3.8077
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9331: real time    3.9591

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3673305E+00  (-0.5551958E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6987265 magnetization 

  free energy =  -0.143418432149E+04  energy without entropy=  -0.143417023403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6597: real time    3.6601
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7879: real time    3.8164

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9322387E-02  (-0.9993540E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6956566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2373  2.1470  1.7329  1.7329  1.4587  1.4587  1.4628  1.1834  1.1834  1.1100
  1.1100  0.9359  0.9359  0.5309  0.5309  0.7041  0.7041  0.6356  0.6356  0.5466
  0.5466  0.3760  0.3760  0.4600  0.4600  0.2383  0.4065  0.4065  0.4601  0.4601
  0.2958  0.3227  0.3227  0.3897  0.3897  0.3682  0.3682  0.3973

  free energy =  -0.143419364387E+04  energy without entropy=  -0.143417954376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0822
    SETDIJ:  cpu time    0.0248: real time    0.0255
     EDDAV:  cpu time    3.4168: real time    3.4172
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5643: real time    3.5952

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3908184E-03  (-0.5581506E-03)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6951535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.1768  2.1768  1.7788  1.7788  1.5397  1.4631  1.4631  1.2260  1.2260  1.0976
  1.0976  0.8454  0.8454  0.6513  0.6513  0.7464  0.7464  0.6555  0.6555  0.5577
  0.5577  0.4702  0.4702  0.3874  0.3874  0.3283  0.3283  0.3864  0.3864  0.4746
  0.3085  0.3085  0.4424  0.4024  0.4024  0.3377  0.3693  0.3693  0.3846

  free energy =  -0.143419403469E+04  energy without entropy=  -0.143418015247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2689(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3979: real time    2.3981
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4603: real time    2.4924

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3322002E-04  (-0.6875657E-04)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6951535 magnetization 

  free energy =  -0.143419406791E+04  energy without entropy=  -0.143417999214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5638: real time    0.5642
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17115.63658-17107.71553-17047.66245  -410.22496  -198.57392  -137.64184
  Hartree  2621.52209  2676.75549  2656.97437  -308.21436  -273.78213   -96.56867
  E(xc)   -3991.49714 -3992.09980 -3990.87322    -0.00799     2.09413     0.54047
  Local    2206.36751  2141.96812  2104.09496   712.68924   482.49233   231.77098
  n-local -2689.52276 -2689.52276 -2689.52276     0.00000     0.00000     0.00000
  augment  1407.18139  1407.18139  1407.18139     0.00000     0.00000     0.00000
  Kinetic 10514.78105 10512.20547 10507.26694     6.49042    -9.37966     4.73522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.43591   -26.85910   -28.17224     0.73236     2.85075     2.83616
  in kB     -15.93753   -19.07958   -20.01238     0.52024     2.02506     2.01469
  external pressure =      -18.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.42 kB
  Total+kin.    -1.071      -1.921       4.254      -0.482      -0.609       2.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.19406791 eV

  energy  without entropy=    -1434.17999214  energy(sigma->0) =    -1434.18937599
 
 d Force = 0.3777741E+00[ 0.238E+00, 0.518E+00]  d Energy = 0.3770859E+00 0.688E-03
 d Force = 0.1250372E+02[ 0.103E+02, 0.147E+02]  d Ewald  = 0.1250506E+02-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.194068  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.795380 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5380: real time    0.6705
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4631.91       4572.42

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6985: real time   16.0146


--------------------------------------- Iteration   2690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0703
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7817: real time    3.7820
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0606
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9073: real time    3.9442

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3800021E+00  (-0.4346009E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6877817 magnetization 

  free energy =  -0.143457403682E+04  energy without entropy=  -0.143455886453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0634
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6528: real time    3.6531
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8115

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8103144E-02  (-0.8862524E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6828183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.3001  2.0665  1.6915  1.6915  1.7266  1.4325  1.3907  1.3907  0.8672  0.8672
  0.9853  0.9853  0.7260  0.7260  0.7663  0.5790  0.5790  0.6061  0.6061  0.4226
  0.4226  0.3971  0.3971  0.4394  0.4394  0.3630  0.3630  0.2746  0.3034  0.3034
  0.3764  0.3764  0.4320  0.4320  0.3602  0.4216

  free energy =  -0.143458213996E+04  energy without entropy=  -0.143456702021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5135: real time    3.5138
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6515: real time    3.6693

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3456756E-03  (-0.5659453E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6846314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.3693  2.0831  1.7287  1.7287  1.7266  1.6056  1.3700  1.3700  0.8631  0.8631
  0.9278  0.9278  0.8215  0.8215  0.7617  0.5870  0.5870  0.5843  0.5843  0.4369
  0.4369  0.5360  0.4060  0.4060  0.4431  0.4431  0.2760  0.2941  0.2941  0.3568
  0.3568  0.4349  0.4349  0.3788  0.3788  0.4124  0.3504

  free energy =  -0.143458248564E+04  energy without entropy=  -0.143456768688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2690(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3180: real time    2.3182
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3897: real time    2.4082

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1381843E-04  (-0.6687137E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.6846314 magnetization 

  free energy =  -0.143458249945E+04  energy without entropy=  -0.143456762122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0360: real time    0.0361
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.58942-17108.90164-17052.54812  -432.04727  -200.54518  -129.95469
  Hartree  2615.28977  2675.22730  2651.02200  -321.44736  -273.17217   -89.81920
  E(xc)   -3991.16889 -3991.87008 -3990.68648     0.01174     2.11807     0.53128
  Local    2219.64807  2143.88318  2114.30128   747.11923   483.46557   216.37548
  n-local -2688.70800 -2688.70800 -2688.70800     0.00000     0.00000     0.00000
  augment  1407.33828  1407.33828  1407.33828     0.00000     0.00000     0.00000
  Kinetic 10513.65315 10511.27336 10505.82661     6.80718    -9.23198     5.24712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.16853   -27.38907   -29.08591     0.44352     2.63431     2.37999
  in kB     -16.45796   -19.45605   -20.66141     0.31506     1.87131     1.69064
  external pressure =      -18.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -0.09 kB
  Total+kin.    -1.509      -2.564       3.797      -0.535      -0.800       1.997


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.58249945 eV

  energy  without entropy=    -1434.56762122  energy(sigma->0) =    -1434.57754004
 
 d Force = 0.3887822E+00[ 0.249E+00, 0.529E+00]  d Energy = 0.3884315E+00 0.351E-03
 d Force = 0.1402377E+02[ 0.118E+02, 0.163E+02]  d Ewald  = 0.1402494E+02-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.582499  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.183812 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5331: real time    0.6214
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4631.62       4573.41

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6922: real time   15.9517


--------------------------------------- Iteration   2691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7625: real time    3.7628
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8906: real time    3.9212

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3889603E+00  (-0.4948014E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6788416 magnetization 

  free energy =  -0.143497144590E+04  energy without entropy=  -0.143495305623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0887
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6562: real time    3.6566
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8353

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8769303E-02  (-0.9450032E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6732728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.3693  2.1000  1.7563  1.7563  1.6808  1.5782  1.3814  1.3814  0.9125  0.9125
  1.0253  1.0253  0.9704  0.9704  0.5811  0.5811  0.6993  0.6993  0.6314  0.6314
  0.3968  0.3968  0.3994  0.3994  0.3815  0.3815  0.4349  0.4349  0.4747  0.4747
  0.2977  0.2977  0.3212  0.3212  0.3723  0.3723  0.4005  0.4005  0.4284

  free energy =  -0.143498021520E+04  energy without entropy=  -0.143496160187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0839
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4078: real time    3.4085
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5336: real time    3.5848

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3315947E-03  (-0.5310172E-03)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6742054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.3168  1.7656  1.7656  1.6596  1.6596  1.6490  1.1370  1.1370  0.9395  0.9395
  0.9816  0.7662  0.7662  0.7846  0.5499  0.5499  0.6880  0.5779  0.5779  0.4519
  0.4519  0.4255  0.4255  0.3400  0.3400  0.2821  0.2997  0.2997  0.3457  0.3457
  0.4340  0.4340  0.3603  0.4467  0.4467

  free energy =  -0.143498054679E+04  energy without entropy=  -0.143496201157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2691(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0850
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.3303: real time    2.3305
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3944: real time    2.4470

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3190334E-04  (-0.6564813E-04)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6742054 magnetization 

  free energy =  -0.143498057870E+04  energy without entropy=  -0.143496185923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5639: real time    0.5652
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.35192-17108.90001-17059.14806  -451.93965  -203.49897  -122.76467
  Hartree  2608.44062  2673.78424  2644.26014  -333.27207  -272.97104   -83.81539
  E(xc)   -3990.83085 -3991.62011 -3990.46793     0.05203     2.13957     0.53024
  Local    2234.27534  2144.51319  2126.91233   778.27526   485.75116   202.18525
  n-local -2687.78566 -2687.78566 -2687.78566     0.00000     0.00000     0.00000
  augment  1407.50976  1407.50976  1407.50976     0.00000     0.00000     0.00000
  Kinetic 10512.42723 10510.30955 10504.26154     7.02430    -8.96785     5.71155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.94696   -27.82052   -30.08937     0.13987     2.45285     1.84698
  in kB     -17.01092   -19.76254   -21.37423     0.09936     1.74240     1.31202
  external pressure =      -19.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -0.61 kB
  Total+kin.    -1.965      -3.094       3.218      -0.594      -0.927       1.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.98057870 eV

  energy  without entropy=    -1434.96185923  energy(sigma->0) =    -1434.97433887
 
 d Force = 0.3981164E+00[ 0.258E+00, 0.538E+00]  d Energy = 0.3980792E+00 0.371E-04
 d Force = 0.1536004E+02[ 0.131E+02, 0.176E+02]  d Ewald  = 0.1536094E+02-0.906E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1289


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.980579  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.581891 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5284: real time    0.6389
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4629.09       4573.12

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5608: real time   15.9493


--------------------------------------- Iteration   2692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0605
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7738: real time    3.7742
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0576: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8966: real time    3.9223

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3953929E+00  (-0.6200616E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6672754 magnetization 

  free energy =  -0.143537593967E+04  energy without entropy=  -0.143535126320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0747
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6704: real time    3.6707
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8083: real time    3.8400

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9476593E-02  (-0.1019928E-01)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6588270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.3991  1.8220  1.8220  1.6728  1.6728  1.6522  1.1758  1.1758  0.9918  0.9918
  0.9886  0.9886  0.7601  0.7601  0.5739  0.5739  0.7180  0.7180  0.4941  0.4941
  0.4088  0.4088  0.5504  0.5322  0.5322  0.3543  0.3543  0.4060  0.4060  0.3344
  0.3344  0.2818  0.2948  0.3128  0.4461  0.3767  0.3767

  free energy =  -0.143538541626E+04  energy without entropy=  -0.143536078826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0621: real time    0.1056
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    3.4300: real time    3.4303
       DOS:  cpu time    0.0021: real time    1.2557
    CHARGE:  cpu time    0.0587: real time    0.0686
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5852: real time    4.8927

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3820541E-03  (-0.5852414E-03)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6595366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.4219  1.8361  1.8361  1.6879  1.6879  1.7036  1.2225  1.2225  1.0676  1.0676
  0.9925  0.9925  0.7878  0.7878  0.6828  0.6828  0.5613  0.5613  0.6356  0.5457
  0.5457  0.5454  0.4620  0.4620  0.3832  0.3832  0.4117  0.4117  0.3570  0.3570
  0.3133  0.3133  0.2797  0.2947  0.4446  0.3635  0.3849  0.3849

  free energy =  -0.143538579831E+04  energy without entropy=  -0.143536139235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2692(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0924
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.5271: real time    2.5274
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5945: real time    2.6476

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1940974E-04  (-0.7561014E-04)
 number of electron     895.9999916 magnetization 
 augmentation part      199.6595366 magnetization 

  free energy =  -0.143538581772E+04  energy without entropy=  -0.143536127034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5646: real time    0.5647
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.69006-17107.68867-17067.51629  -469.69331  -207.36247  -116.16780
  Hartree  2601.02103  2672.81929  2636.49389  -343.87906  -273.16011   -77.80305
  E(xc)   -3990.50793 -3991.37214 -3990.23836     0.11100     2.15494     0.54122
  Local    2249.93538  2143.37637  2142.15371   806.17512   489.25065   188.54064
  n-local -2686.69095 -2686.69095 -2686.69095     0.00000     0.00000     0.00000
  augment  1407.63498  1407.63498  1407.63498     0.00000     0.00000     0.00000
  Kinetic 10511.03348 10509.21751 10502.47045     7.09046    -8.56972     6.08231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.89555   -28.33507   -31.32404    -0.19579     2.31329     1.19330
  in kB     -17.68476   -20.12805   -22.25129    -0.13908     1.64326     0.84767
  external pressure =      -20.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.25 kB
  Total+kin.    -2.529      -3.637       2.414      -0.675      -0.986       1.627


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.38581772 eV

  energy  without entropy=    -1435.36127034  energy(sigma->0) =    -1435.37763526
 
 d Force = 0.4056699E+00[ 0.266E+00, 0.546E+00]  d Energy = 0.4052390E+00 0.431E-03
 d Force = 0.1649437E+02[ 0.142E+02, 0.188E+02]  d Ewald  = 0.1649496E+02-0.589E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1268


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.385818  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.987130 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5359: real time    0.6834
    FEWALD:  cpu time    0.0076: real time    0.0079

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4627.83       4574.39

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.8409: real time   17.5283


--------------------------------------- Iteration   2693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0811
    SETDIJ:  cpu time    0.0256: real time    0.0280
     EDDAV:  cpu time    3.7534: real time    3.7555
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8803: real time    3.9291

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4003113E+00  (-0.6256149E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6464078 magnetization 

  free energy =  -0.143578610956E+04  energy without entropy=  -0.143575487468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6562: real time    3.6565
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7911: real time    3.8102

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9711224E-02  (-0.1036367E-01)
 number of electron     895.9999884 magnetization 
 augmentation part      199.6441908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.3717  1.9791  1.8402  1.5973  1.5973  1.3873  1.3873  1.0318  1.0318  0.8716
  0.8716  0.8272  0.8272  0.7467  0.7467  0.5503  0.5503  0.6025  0.4781  0.4781
  0.3774  0.3774  0.2706  0.3316  0.3316  0.3210  0.3874  0.3874  0.4752  0.4752
  0.4420  0.4420  0.4172  0.3938  0.3797

  free energy =  -0.143579582079E+04  energy without entropy=  -0.143576453785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0607
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6276: real time    3.6278
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7567: real time    3.7829

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3747677E-03  (-0.6462244E-03)
 number of electron     895.9999884 magnetization 
 augmentation part      199.6443267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.3728  1.9730  1.8250  1.6065  1.6065  1.3861  1.3861  1.0412  1.0412  0.9831
  0.9831  0.9449  0.8134  0.8134  0.5612  0.5612  0.6903  0.4748  0.4748  0.6001
  0.3768  0.3768  0.4809  0.4809  0.3240  0.3240  0.3012  0.3012  0.3982  0.3982
  0.4601  0.4601  0.3706  0.3706  0.4064  0.3785

  free energy =  -0.143579619555E+04  energy without entropy=  -0.143576512541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2693(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.5548: real time    2.5551
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.6166: real time    2.6432

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) : 0.5248599E-05  (-0.8872166E-04)
 number of electron     895.9999884 magnetization 
 augmentation part      199.6443267 magnetization 

  free energy =  -0.143579619031E+04  energy without entropy=  -0.143576502539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5638: real time    0.5639
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.35127-17105.28948-17077.67144  -485.13260  -212.06299  -110.24293
  Hartree  2593.21165  2672.86506  2627.15795  -352.89842  -274.13310   -72.37529
  E(xc)   -3990.19040 -3991.11801 -3989.99515     0.18452     2.16584     0.56259
  Local    2266.23967  2139.99114  2160.66126   830.25941   494.36296   176.17897
  n-local -2685.48881 -2685.48881 -2685.48881     0.00000     0.00000     0.00000
  augment  1407.73349  1407.73349  1407.73349     0.00000     0.00000     0.00000
  Kinetic 10509.56410 10508.02279 10500.56110     7.04899    -8.07974     6.31342
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.91305   -28.91530   -32.67309    -0.53809     2.25298     0.43676
  in kB     -18.40755   -20.54022   -23.20959    -0.38224     1.60042     0.31026
  external pressure =      -20.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.95 kB
  Total+kin.    -3.130      -4.177       1.466      -0.764      -0.951       1.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79619031 eV

  energy  without entropy=    -1435.76502539  energy(sigma->0) =    -1435.78580200
 
 d Force = 0.4106757E+00[ 0.270E+00, 0.551E+00]  d Energy = 0.4103726E+00 0.303E-03
 d Force = 0.1741667E+02[ 0.151E+02, 0.197E+02]  d Ewald  = 0.1741691E+02-0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1415


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.796190  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.397503 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5304: real time    0.6126
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4632.61       4575.38

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.9887: real time   16.3119


--------------------------------------- Iteration   2694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7619: real time    3.7623
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8885: real time    3.9204

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4062244E+00  (-0.3452297E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6329812 magnetization 

  free energy =  -0.143620241997E+04  energy without entropy=  -0.143616494985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6828: real time    3.6832
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8111: real time    3.8453

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6754503E-02  (-0.7643114E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6296205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.3695  2.0376  1.8446  1.5193  1.5193  1.4211  1.4211  1.2367  1.2367  1.0345
  1.0345  0.8393  0.8393  0.8797  0.5457  0.5457  0.6443  0.6443  0.6494  0.4735
  0.4735  0.5168  0.5168  0.5214  0.3681  0.3681  0.4035  0.4035  0.2946  0.2946
  0.3513  0.3513  0.4208  0.4208  0.3281  0.3577  0.3957  0.3957

  free energy =  -0.143620917447E+04  energy without entropy=  -0.143617160604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0675
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4704: real time    3.4707
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6060: real time    3.6326

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2519069E-03  (-0.4504739E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6299493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.4014  2.0711  1.8427  1.4860  1.4860  1.4787  1.4787  1.2688  1.2688  1.0884
  1.0884  0.8382  0.8382  0.8339  0.7780  0.7780  0.5599  0.5599  0.6443  0.6256
  0.4356  0.4356  0.4900  0.4900  0.3457  0.3457  0.3799  0.3799  0.3075  0.3075
  0.3074  0.3519  0.3519  0.4916  0.4527  0.4527  0.4009  0.4009  0.3832

  free energy =  -0.143620942638E+04  energy without entropy=  -0.143617202171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2694(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1208: real time    2.1210
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1824: real time    2.2101

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1088703E-04  (-0.4943411E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6299493 magnetization 

  free energy =  -0.143620943727E+04  energy without entropy=  -0.143617193665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5674: real time    0.5675
    STRESS:  cpu time    0.2042: real time    0.2043
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.07765-17101.76629-17089.58888  -498.12173  -217.52799  -105.05187
  Hartree  2585.25706  2672.97847  2616.88852  -360.28692  -275.24857   -67.78127
  E(xc)   -3989.87403 -3990.83966 -3989.72184     0.27931     2.17185     0.58963
  Local    2282.68805  2135.46500  2181.80172   850.38634   500.34605   165.48491
  n-local -2684.20408 -2684.20408 -2684.20408     0.00000     0.00000     0.00000
  augment  1407.85585  1407.85585  1407.85585     0.00000     0.00000     0.00000
  Kinetic 10508.09036 10506.70015 10498.53614     6.88054    -7.50261     6.41731
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.89592   -29.44204   -34.06405    -0.86246     2.23874    -0.34128
  in kB     -19.10574   -20.91439   -24.19767    -0.61266     1.59031    -0.24243
  external pressure =      -21.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -2.63 kB
  Total+kin.    -3.696      -4.628       0.424      -0.845      -0.849       0.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.20943727 eV

  energy  without entropy=    -1436.17193665  energy(sigma->0) =    -1436.19693706
 
 d Force = 0.4135866E+00[ 0.274E+00, 0.553E+00]  d Energy = 0.4132470E+00 0.340E-03
 d Force = 0.1812082E+02[ 0.158E+02, 0.205E+02]  d Ewald  = 0.1812070E+02 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.209437  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.810750 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5286: real time    0.6943
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4629.94       4577.48

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4392: real time   15.8272


--------------------------------------- Iteration   2695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1247
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7107: real time    3.7111
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8356: real time    3.9245

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4074176E+00  (-0.3788692E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6220859 magnetization 

  free energy =  -0.143661684403E+04  energy without entropy=  -0.143657439779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0872
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6623: real time    3.6626
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8432

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6950421E-02  (-0.7635261E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6164047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2700  2.1051  2.1051  1.6878  1.5323  1.5323  1.2624  1.2624  1.0539  1.0539
  0.9358  0.8164  0.8164  0.6901  0.6901  0.5162  0.5162  0.6918  0.5154  0.5154
  0.5087  0.4140  0.4140  0.3230  0.3230  0.3947  0.3947  0.3248  0.3248  0.3981
  0.3981  0.4415  0.4181  0.3737  0.3737  0.3849

  free energy =  -0.143662379445E+04  energy without entropy=  -0.143658142856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0605
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4481: real time    3.4484
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5759: real time    3.6033

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2621851E-03  (-0.4379959E-03)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6173470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.2766  2.1306  2.1306  1.7600  1.5364  1.5364  1.3627  1.3627  0.9807  0.9807
  0.9356  0.8475  0.8475  0.8397  0.6023  0.6023  0.5077  0.5077  0.5920  0.5920
  0.4153  0.4153  0.3073  0.3073  0.5032  0.5032  0.3980  0.3980  0.4042  0.4042
  0.3324  0.3324  0.4411  0.3837  0.3837  0.3771  0.4038

  free energy =  -0.143662405663E+04  energy without entropy=  -0.143658153696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2695(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0794
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.1365: real time    2.1367
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2092: real time    2.2421

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1322646E-04  (-0.4956037E-04)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6173470 magnetization 

  free energy =  -0.143662406986E+04  energy without entropy=  -0.143658163320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5662: real time    0.5663
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.61650-17097.22393-17103.20550  -508.56429  -223.68945  -100.63606
  Hartree  2577.38478  2673.68323  2605.54595  -366.19572  -276.84836   -63.98415
  E(xc)   -3989.55652 -3990.54051 -3989.42001     0.38388     2.17381     0.62502
  Local    2298.84333  2129.39155  2205.70777   866.58100   507.50843   156.46441
  n-local -2682.88975 -2682.88975 -2682.88975     0.00000     0.00000     0.00000
  augment  1407.99586  1407.99586  1407.99586     0.00000     0.00000     0.00000
  Kinetic 10506.64889 10505.28769 10496.46997     6.59584    -6.88194     6.37110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.82139   -29.92735   -35.42720    -1.19928     2.26249    -1.15968
  in kB     -19.76315   -21.25914   -25.16600    -0.85192     1.60718    -0.82379
  external pressure =      -22.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.29 kB
  Total+kin.    -4.211      -4.998      -0.659      -0.944      -0.690       0.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62406986 eV

  energy  without entropy=    -1436.58163320  energy(sigma->0) =    -1436.60992431
 
 d Force = 0.4151847E+00[ 0.276E+00, 0.555E+00]  d Energy = 0.4146326E+00 0.552E-03
 d Force = 0.1861376E+02[ 0.163E+02, 0.210E+02]  d Ewald  = 0.1861332E+02 0.448E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1398


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.624070  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.225382 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5319: real time    0.6203
    FEWALD:  cpu time    0.0087: real time    0.0111

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4627.69       4576.92

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3828: real time   15.7570


--------------------------------------- Iteration   2696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7455: real time    3.7472
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time    3.9090

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4073255E+00  (-0.4620770E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6081001 magnetization 

  free energy =  -0.143703138212E+04  energy without entropy=  -0.143698573606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6326: real time    3.6329
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7688: real time    3.7904

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7598994E-02  (-0.8189673E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6007955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.3395  2.0849  2.0849  1.8833  1.5093  1.5093  1.3410  1.3410  1.1802  0.9970
  0.9970  0.9748  0.8603  0.6767  0.6767  0.7549  0.7549  0.5242  0.5242  0.6271
  0.4472  0.4472  0.5195  0.5195  0.4057  0.4057  0.2798  0.4184  0.4184  0.3740
  0.3740  0.3338  0.3338  0.3271  0.4349  0.3726  0.3726  0.3996  0.3854

  free energy =  -0.143703898112E+04  energy without entropy=  -0.143699343842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0675
    SETDIJ:  cpu time    0.0255: real time    0.0284
     EDDAV:  cpu time    3.4041: real time    3.4518
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5451: real time    3.6180

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2662484E-03  (-0.4511098E-03)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6031484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.3416  2.2167  1.9103  1.9103  1.4164  1.4164  1.2631  1.1094  1.1094  1.1617
  1.1617  0.7639  0.7639  0.5456  0.5456  0.6082  0.6082  0.6318  0.4830  0.4830
  0.3620  0.3620  0.2609  0.4979  0.4979  0.3236  0.3236  0.4315  0.4315  0.4276
  0.4276  0.3815  0.3815  0.3665  0.3642

  free energy =  -0.143703924737E+04  energy without entropy=  -0.143699358386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2696(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0668
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3086: real time    2.3088
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3705: real time    2.4028

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1531348E-04  (-0.5720328E-04)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6031484 magnetization 

  free energy =  -0.143703926268E+04  energy without entropy=  -0.143699367949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5610: real time    0.5611
    STRESS:  cpu time    0.2070: real time    0.2070
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.72864-17091.80551-17118.41380  -516.40819  -230.48340   -97.01878
  Hartree  2569.49252  2675.01820  2593.58794  -370.64661  -278.95955   -61.06448
  E(xc)   -3989.25189 -3990.23440 -3989.10593     0.50069     2.17217     0.66410
  Local    2314.59141  2121.86495  2231.78656   878.85692   515.80522   149.26389
  n-local -2681.51152 -2681.51152 -2681.51152     0.00000     0.00000     0.00000
  augment  1408.13247  1408.13247  1408.13247     0.00000     0.00000     0.00000
  Kinetic 10505.19194 10503.72994 10494.32312     6.19380    -6.23963     6.18019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.71519   -30.43736   -36.83264    -1.50340     2.29482    -1.97508
  in kB     -20.39807   -21.62143   -26.16437    -1.06795     1.63014    -1.40301
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.95 kB
  Total+kin.    -4.695      -5.337      -1.831      -1.032      -0.496       0.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.03926268 eV

  energy  without entropy=    -1436.99367949  energy(sigma->0) =    -1437.02406828
 
 d Force = 0.4156379E+00[ 0.277E+00, 0.554E+00]  d Energy = 0.4151928E+00 0.445E-03
 d Force = 0.1890302E+02[ 0.165E+02, 0.213E+02]  d Ewald  = 0.1890232E+02 0.703E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.039263  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.640575 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5280: real time    0.6076
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4628.11       4581.14

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5157: real time   15.8386


--------------------------------------- Iteration   2697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7978: real time    3.7981
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9240: real time    3.9519

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4062585E+00  (-0.5096512E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5914469 magnetization 

  free energy =  -0.143744550585E+04  energy without entropy=  -0.143739933290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0708
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6205: real time    3.6207
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.7852

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8628725E-02  (-0.9224904E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5859544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2961  2.2717  1.9164  1.9164  1.5668  1.2974  1.2974  1.2925  1.1660  1.1660
  0.9810  0.9219  0.9219  0.5576  0.5576  0.6053  0.6053  0.6355  0.4674  0.4674
  0.4201  0.4201  0.5399  0.5399  0.2545  0.4500  0.4500  0.3401  0.3401  0.4193
  0.4193  0.3215  0.4445  0.3605  0.3605  0.4133  0.3717

  free energy =  -0.143745413458E+04  energy without entropy=  -0.143740807965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4651: real time    3.4654
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6140: real time    3.6297

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3506635E-03  (-0.5045575E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5874528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.3085  2.2598  1.9003  1.9003  1.6110  1.5559  1.3379  1.3379  1.1573  1.1573
  0.9437  0.9437  0.9209  0.6538  0.6538  0.5608  0.5608  0.6953  0.6262  0.6262
  0.4913  0.4913  0.3853  0.3853  0.2554  0.3391  0.3391  0.4729  0.4729  0.4403
  0.4403  0.4039  0.4039  0.3362  0.3433  0.3628  0.3906  0.3830

  free energy =  -0.143745448524E+04  energy without entropy=  -0.143740850647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2697(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0593
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1788: real time    2.1790
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2412: real time    2.2659

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3255070E-04  (-0.5411493E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.5874528 magnetization 

  free energy =  -0.143745451779E+04  energy without entropy=  -0.143740842301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.19749-17085.68338-17135.06450  -521.64485  -237.84901   -94.20411
  Hartree  2562.00139  2676.58988  2580.72588  -373.43204  -281.28092   -59.02822
  E(xc)   -3988.95917 -3989.92502 -3988.77713     0.62899     2.16821     0.70216
  Local    2329.22794  2113.34807  2260.11571   886.96697   524.88211   143.89902
  n-local -2680.08543 -2680.08543 -2680.08543     0.00000     0.00000     0.00000
  augment  1408.26400  1408.26400  1408.26400     0.00000     0.00000     0.00000
  Kinetic 10503.73757 10502.09196 10492.13226     5.70013    -5.60066     5.87816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.64268   -31.03140   -38.32069    -1.78079     2.31974    -2.75299
  in kB     -21.05692   -22.04341   -27.22142    -1.26500     1.64784    -1.95561
  external pressure =      -23.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -4.67 kB
  Total+kin.    -5.196      -5.691      -3.116      -1.116      -0.285      -0.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45451779 eV

  energy  without entropy=    -1437.40842301  energy(sigma->0) =    -1437.43915286
 
 d Force = 0.4156641E+00[ 0.278E+00, 0.553E+00]  d Energy = 0.4152551E+00 0.409E-03
 d Force = 0.1899850E+02[ 0.166E+02, 0.214E+02]  d Ewald  = 0.1899763E+02 0.868E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.454518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.055830 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5265: real time    0.6250
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4627.41       4581.14

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5033: real time   15.7790


--------------------------------------- Iteration   2698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0899
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7079: real time    3.7083
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8347: real time    3.8894

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4067933E+00  (-0.4449026E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.5775564 magnetization 

  free energy =  -0.143786127850E+04  energy without entropy=  -0.143781796090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0663
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6568: real time    3.6571
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7858: real time    3.8162

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8031046E-02  (-0.8650763E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.5752377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8213
  2.3620  2.2088  1.9408  1.9408  1.5880  1.4424  1.3044  1.3044  0.9849  0.9264
  0.9264  0.8138  0.8138  0.8199  0.5547  0.5547  0.4764  0.4764  0.4044  0.4044
  0.6193  0.6193  0.5778  0.2708  0.4838  0.4838  0.3056  0.3570  0.3570  0.4800
  0.4068  0.4068  0.4112  0.3634  0.3537

  free energy =  -0.143786930954E+04  energy without entropy=  -0.143782593803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5258: real time    3.5261
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6633: real time    3.6814

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3344601E-03  (-0.4893457E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.5752543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8154
  2.3729  2.1635  1.9605  1.9605  1.4637  1.4637  1.3278  1.1244  1.1244  0.8471
  0.8471  0.9392  0.9392  0.7954  0.7954  0.5709  0.5709  0.5075  0.5075  0.4017
  0.4017  0.5626  0.5626  0.5618  0.2727  0.4091  0.4091  0.4509  0.4509  0.4625
  0.3385  0.3385  0.3938  0.3455  0.3455  0.3643

  free energy =  -0.143786964400E+04  energy without entropy=  -0.143782621164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2698(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1686: real time    2.1688
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2400: real time    2.2573

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.7050214E-05  (-0.5353921E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.5752543 magnetization 

  free energy =  -0.143786965105E+04  energy without entropy=  -0.143782619771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.83896-17079.05345-17152.96620  -524.30824  -245.72605   -92.17647
  Hartree  2554.88179  2678.27764  2567.29194  -374.75019  -284.15877   -57.98797
  E(xc)   -3988.66459 -3989.59734 -3988.42870     0.76767     2.16350     0.73646
  Local    2342.70688  2104.23715  2290.23743   891.16071   535.07734   140.49390
  n-local -2678.67111 -2678.67111 -2678.67111     0.00000     0.00000     0.00000
  augment  1408.43134  1408.43134  1408.43134     0.00000     0.00000     0.00000
  Kinetic 10502.32660 10500.40026 10490.03575     5.12559    -4.99495     5.49386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.45953   -31.60699   -39.70104    -2.00445     2.36107    -3.44022
  in kB     -21.63718   -22.45228   -28.20196    -1.42388     1.67720    -2.44379
  external pressure =      -24.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -5.32 kB
  Total+kin.    -5.611      -5.989      -4.372      -1.181      -0.042      -0.876


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.86965105 eV

  energy  without entropy=    -1437.82619771  energy(sigma->0) =    -1437.85516661
 
 d Force = 0.4155730E+00[ 0.279E+00, 0.552E+00]  d Energy = 0.4151333E+00 0.440E-03
 d Force = 0.1891396E+02[ 0.165E+02, 0.213E+02]  d Ewald  = 0.1891303E+02 0.930E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1529


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.869651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.470964 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5305: real time    0.6225
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4631.20       4581.42

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4638: real time   15.8070


--------------------------------------- Iteration   2699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0780
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7109: real time    3.7113
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8369: real time    3.8799

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4061992E+00  (-0.4687695E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.5666343 magnetization 

  free energy =  -0.143827584318E+04  energy without entropy=  -0.143823780782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.1001
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6295: real time    3.6301
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8243

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8288855E-02  (-0.8988115E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.5604568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  2.3185  2.2140  1.9520  1.9520  1.7140  1.3934  1.3934  1.2037  1.2037  1.0152
  1.0152  0.8604  0.8604  0.7999  0.7999  0.6607  0.6607  0.3899  0.3899  0.4789
  0.4789  0.5504  0.5504  0.5602  0.5231  0.5231  0.2624  0.4164  0.4164  0.4539
  0.4539  0.3183  0.3629  0.3629  0.3687  0.3687  0.3632  0.3632

  free energy =  -0.143828413204E+04  energy without entropy=  -0.143824629894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0673
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4256: real time    3.4259
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5703: real time    3.5887

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3439125E-03  (-0.4910124E-03)
 number of electron     896.0000338 magnetization 
 augmentation part      199.5623880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.3229  2.2055  1.9805  1.9805  1.7107  1.4332  1.4332  1.2308  1.2308  0.9414
  0.9414  1.0157  1.0157  0.7302  0.7302  0.7568  0.7568  0.3874  0.3874  0.4845
  0.4845  0.5706  0.5706  0.3978  0.3978  0.2565  0.5259  0.5259  0.4801  0.4801
  0.3640  0.3640  0.4448  0.4448  0.2990  0.3464  0.3464  0.3799  0.4212

  free energy =  -0.143828447595E+04  energy without entropy=  -0.143824664084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2699(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0771
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2164: real time    2.2167
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3021: real time    2.3212

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1477865E-04  (-0.4972760E-04)
 number of electron     896.0000338 magnetization 
 augmentation part      199.5623880 magnetization 

  free energy =  -0.143828449073E+04  energy without entropy=  -0.143824656096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.2051: real time    0.2052
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.50494-17072.12412-17171.88875  -524.47284  -254.05545   -90.90549
  Hartree  2548.09570  2680.41146  2553.46929  -374.71699  -287.22877   -58.13026
  E(xc)   -3988.38085 -3989.26597 -3988.07264     0.91042     2.15699     0.76599
  Local    2354.87619  2094.37762  2321.72601   891.59651   545.90801   139.19843
  n-local -2677.22333 -2677.22333 -2677.22333     0.00000     0.00000     0.00000
  augment  1408.59517  1408.59517  1408.59517     0.00000     0.00000     0.00000
  Kinetic 10500.88702 10498.60266 10487.98942     4.50296    -4.41468     5.05174
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.28652   -32.25799   -41.03632    -2.17994     2.36610    -4.01959
  in kB     -22.22464   -22.91473   -29.15048    -1.54854     1.68078    -2.85535
  external pressure =      -24.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -5.99 kB
  Total+kin.    -6.028      -6.307      -5.636      -1.233       0.191      -1.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.28449073 eV

  energy  without entropy=    -1438.24656096  energy(sigma->0) =    -1438.27184747
 
 d Force = 0.4152415E+00[ 0.280E+00, 0.551E+00]  d Energy = 0.4148397E+00 0.402E-03
 d Force = 0.1866018E+02[ 0.163E+02, 0.211E+02]  d Ewald  = 0.1865927E+02 0.917E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1100


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.284491  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.885803 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5311: real time    0.5933
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4632.19       4584.52

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4410: real time   15.7455


--------------------------------------- Iteration   2700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7313: real time    3.7317
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8803

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4048034E+00  (-0.4466069E-02)
 number of electron     896.0000380 magnetization 
 augmentation part      199.5530548 magnetization 

  free energy =  -0.143868927935E+04  energy without entropy=  -0.143865947093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0730
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6127: real time    3.6130
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0607
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7518: real time    3.7814

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7982978E-02  (-0.8609755E-02)
 number of electron     896.0000380 magnetization 
 augmentation part      199.5474691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.3768  2.1149  2.0086  1.8110  1.7037  1.4253  1.4253  1.1656  1.1656  1.1590
  0.7919  0.7919  0.8931  0.7775  0.7426  0.7426  0.4076  0.4076  0.5485  0.5485
  0.4238  0.4238  0.5311  0.5311  0.4630  0.4630  0.2847  0.2847  0.2898  0.3923
  0.3923  0.4058  0.4058  0.3582  0.3817  0.4048

  free energy =  -0.143869726233E+04  energy without entropy=  -0.143866712269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0776
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3958: real time    3.3961
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5321: real time    3.5688

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3103330E-03  (-0.4564739E-03)
 number of electron     896.0000380 magnetization 
 augmentation part      199.5480912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8191
  2.3511  2.0682  2.0682  1.7866  1.7029  1.3964  1.3964  1.3815  1.3815  1.0763
  1.0763  0.7734  0.7734  0.7697  0.7697  0.7174  0.3926  0.3926  0.5073  0.5073
  0.2746  0.2746  0.5452  0.5452  0.4952  0.4952  0.3770  0.3770  0.3052  0.3940
  0.3940  0.4967  0.4536  0.4536  0.3542  0.3711  0.4121

  free energy =  -0.143869757267E+04  energy without entropy=  -0.143866791079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2700(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0614
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1855: real time    2.1857
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2573: real time    2.2751

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1339550E-04  (-0.4745395E-04)
 number of electron     896.0000380 magnetization 
 augmentation part      199.5480912 magnetization 

  free energy =  -0.143869758606E+04  energy without entropy=  -0.143866763403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5706: real time    0.5708
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.09026-17065.10616-17191.56811  -522.25032  -262.77778   -90.34755
  Hartree  2542.18353  2682.61294  2539.18032  -373.36675  -290.56283   -58.96528
  E(xc)   -3988.11306 -3988.93854 -3987.71734     1.05376     2.14962     0.79017
  Local    2365.11230  2084.34677  2354.40199   888.40116   557.38092   139.44479
  n-local -2675.72975 -2675.72975 -2675.72975     0.00000     0.00000     0.00000
  augment  1408.73529  1408.73529  1408.73529     0.00000     0.00000     0.00000
  Kinetic 10499.43013 10496.71206 10486.01823     3.85876    -3.86642     4.57359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.10330   -32.99886   -42.31085    -2.30338     2.32349    -4.50429
  in kB     -22.80484   -23.44101   -30.05586    -1.63623     1.65051    -3.19966
  external pressure =      -25.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -6.66 kB
  Total+kin.    -6.433      -6.662      -6.889      -1.273       0.402      -1.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.69758606 eV

  energy  without entropy=    -1438.66763403  energy(sigma->0) =    -1438.68760205
 
 d Force = 0.4139335E+00[ 0.279E+00, 0.549E+00]  d Energy = 0.4130953E+00 0.838E-03
 d Force = 0.1824729E+02[ 0.158E+02, 0.207E+02]  d Ewald  = 0.1824648E+02 0.809E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1137


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.697586  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.298899 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5271: real time    0.6091
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36886.78 KBytes
  max/ min on nodes  :       4628.81       4581.56

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3583: real time   15.6409


--------------------------------------- Iteration   2701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0641
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7123: real time    3.7127
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8389: real time    3.8659

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4003719E+00  (-0.4755986E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.5372462 magnetization 

  free energy =  -0.143909794452E+04  energy without entropy=  -0.143907784046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0821
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6269: real time    3.6273
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7736: real time    3.8044

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9149080E-02  (-0.9738268E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.5347255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  2.3707  2.1970  2.0076  2.0076  1.5761  1.4501  1.4501  1.4218  1.4218  1.0979
  1.0979  0.8094  0.8094  0.7753  0.7753  0.7796  0.7413  0.7413  0.3972  0.3972
  0.5597  0.4931  0.4931  0.5172  0.5172  0.4140  0.4140  0.2740  0.2740  0.3909
  0.3909  0.3050  0.3427  0.3616  0.3616  0.4375  0.4375  0.4595  0.3990

  free energy =  -0.143910709360E+04  energy without entropy=  -0.143908678640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0608
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4034: real time    3.4038
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.5325: real time    3.5610

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3399316E-03  (-0.5066290E-03)
 number of electron     896.0000356 magnetization 
 augmentation part      199.5346362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.2787  2.1122  2.1055  1.7398  1.7398  1.3310  1.2187  1.2187  1.1373  1.1373
  0.8660  0.8660  0.7271  0.7271  0.7077  0.6538  0.6538  0.5750  0.5750  0.4192
  0.4192  0.3993  0.3993  0.2930  0.2930  0.3637  0.3637  0.3173  0.4709  0.4709
  0.4546  0.3846  0.3846  0.4045  0.4045

  free energy =  -0.143910743353E+04  energy without entropy=  -0.143908732500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2701(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0659
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3078: real time    2.3080
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3807: real time    2.4012

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.9921474E-05  (-0.6442660E-04)
 number of electron     896.0000356 magnetization 
 augmentation part      199.5346362 magnetization 

  free energy =  -0.143910744345E+04  energy without entropy=  -0.143908727107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.53166-17058.20189-17211.71169  -517.78657  -271.83039   -90.44330
  Hartree  2536.82526  2684.77566  2524.98584  -370.81438  -294.35643   -60.82367
  E(xc)   -3987.85530 -3988.60664 -3987.36097     1.19822     2.14063     0.80612
  Local    2373.67944  2074.45316  2387.38715   881.83296   569.65032   141.54104
  n-local -2674.21330 -2674.21330 -2674.21330     0.00000     0.00000     0.00000
  augment  1408.86722  1408.86722  1408.86722     0.00000     0.00000     0.00000
  Kinetic 10497.97309 10494.71153 10484.17514     3.21203    -3.33631     4.08271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.88674   -33.84574   -43.50209    -2.35772     2.26782    -4.83710
  in kB     -23.36136   -24.04260   -30.90207    -1.67483     1.61096    -3.43607
  external pressure =      -26.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -7.33 kB
  Total+kin.    -6.813      -7.072      -8.105      -1.288       0.611      -2.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.10744345 eV

  energy  without entropy=    -1439.08727107  energy(sigma->0) =    -1439.10071932
 
 d Force = 0.4106972E+00[ 0.276E+00, 0.545E+00]  d Energy = 0.4098574E+00 0.840E-03
 d Force = 0.1768113E+02[ 0.153E+02, 0.201E+02]  d Ewald  = 0.1768049E+02 0.641E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.107443  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.708756 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5325: real time    0.6112
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4627.27       4586.48

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4750: real time   15.7475


--------------------------------------- Iteration   2702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0627
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7655: real time    3.7659
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8914: real time    3.9184

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3936529E+00  (-0.5708893E-02)
 number of electron     896.0000328 magnetization 
 augmentation part      199.5231707 magnetization 

  free energy =  -0.143950108642E+04  energy without entropy=  -0.143949121579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0652
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6405: real time    3.6408
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.8004

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9897094E-02  (-0.1053374E-01)
 number of electron     896.0000327 magnetization 
 augmentation part      199.5201843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  2.2711  2.1977  2.0679  1.7732  1.7732  1.3033  1.3033  1.2245  1.2245  1.0559
  1.0559  0.9362  0.7536  0.7536  0.7263  0.7263  0.5956  0.5956  0.4334  0.4334
  0.5990  0.5990  0.3914  0.3914  0.2904  0.2904  0.4776  0.4776  0.4021  0.4021
  0.3242  0.3242  0.4244  0.4244  0.3765  0.3765  0.3902

  free energy =  -0.143951098352E+04  energy without entropy=  -0.143950094651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0647
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4902: real time    3.4905
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6221: real time    3.6500

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4252148E-03  (-0.5547544E-03)
 number of electron     896.0000328 magnetization 
 augmentation part      199.5196833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.2693  2.2283  2.0588  1.7889  1.7889  1.3049  1.3049  1.2450  1.2450  1.1398
  1.1398  0.9279  0.7476  0.7476  0.7554  0.7554  0.6348  0.6348  0.6217  0.4507
  0.4507  0.5038  0.5038  0.2402  0.3885  0.3885  0.2774  0.4852  0.4052  0.4052
  0.4389  0.4389  0.3482  0.3482  0.4234  0.3967  0.3654  0.3654

  free energy =  -0.143951140873E+04  energy without entropy=  -0.143950137970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2702(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0627
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2573: real time    2.2575
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3200: real time    2.3485

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3640663E-04  (-0.5870992E-04)
 number of electron     896.0000328 magnetization 
 augmentation part      199.5196833 magnetization 

  free energy =  -0.143951144514E+04  energy without entropy=  -0.143950146130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5678: real time    0.5681
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.80820-17051.59556-17232.00728  -511.25411  -281.15034   -91.12134
  Hartree  2532.04001  2687.06961  2510.84294  -367.04999  -298.25801   -63.41991
  E(xc)   -3987.61299 -3988.27178 -3987.01025     1.34054     2.12770     0.81395
  Local    2380.51383  2064.68303  2420.39758   872.03329   582.28868   145.11749
  n-local -2672.67505 -2672.67505 -2672.67505     0.00000     0.00000     0.00000
  augment  1408.99746  1408.99746  1408.99746     0.00000     0.00000     0.00000
  Kinetic 10496.51527 10492.56624 10482.44543     2.58634    -2.80555     3.59442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.66115   -34.85752   -44.64066    -2.34393     2.20248    -5.01539
  in kB     -23.91147   -24.76132   -31.71086    -1.66503     1.56455    -3.56273
  external pressure =      -26.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -8.02 kB
  Total+kin.    -7.186      -7.590      -9.296      -1.283       0.818      -2.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.51144514 eV

  energy  without entropy=    -1439.50146130  energy(sigma->0) =    -1439.50811719
 
 d Force = 0.4048211E+00[ 0.270E+00, 0.539E+00]  d Energy = 0.4040017E+00 0.819E-03
 d Force = 0.1696631E+02[ 0.146E+02, 0.194E+02]  d Ewald  = 0.1696587E+02 0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.511445  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.112758 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5156: real time    0.5740
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4628.39       4589.44

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5472: real time   15.7853


--------------------------------------- Iteration   2703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0584
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7681: real time    3.7684
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9180

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3826665E+00  (-0.7481339E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.5092065 magnetization 

  free energy =  -0.143989407526E+04  energy without entropy=  -0.143989344733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0320: real time    0.0613
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6227: real time    3.6230
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7484: real time    3.7789

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1190315E-01  (-0.1250153E-01)
 number of electron     896.0000389 magnetization 
 augmentation part      199.5046031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.3056  2.1537  2.1537  1.9185  1.6675  1.1214  1.1214  1.1332  1.1332  1.0616
  0.7236  0.7236  0.8686  0.7587  0.7587  0.7038  0.6284  0.6284  0.4592  0.4592
  0.3425  0.3425  0.2999  0.2999  0.4323  0.4323  0.4801  0.4801  0.4836  0.3976
  0.3976  0.3375  0.3598  0.3912  0.3780

  free energy =  -0.143990597841E+04  energy without entropy=  -0.143990536323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4902: real time    3.4905
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6159: real time    3.6485

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5301860E-03  (-0.6350429E-03)
 number of electron     896.0000389 magnetization 
 augmentation part      199.5057368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.3059  2.1493  2.1493  1.9218  1.6170  1.2809  1.2120  1.2120  1.0629  1.0629
  0.7520  0.7520  0.8636  0.7777  0.7777  0.7117  0.6658  0.4592  0.4592  0.3462
  0.3462  0.5464  0.5464  0.2870  0.2870  0.4394  0.4394  0.3249  0.3939  0.3939
  0.4406  0.4406  0.4250  0.4250  0.3758  0.3862

  free energy =  -0.143990650860E+04  energy without entropy=  -0.143990604202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2703(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0747
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    2.3398: real time    2.3402
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4114: real time    2.4421

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4811380E-04  (-0.6535841E-04)
 number of electron     896.0000389 magnetization 
 augmentation part      199.5057368 magnetization 

  free energy =  -0.143990655671E+04  energy without entropy=  -0.143990605232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.94049-17045.44706-17252.13162  -502.84508  -290.67517   -92.29739
  Hartree  2527.95816  2689.17769  2497.09218  -362.24249  -302.29742   -66.75361
  E(xc)   -3987.39344 -3987.93967 -3986.66681     1.47759     2.11074     0.81271
  Local    2385.52918  2055.53773  2452.81121   859.34543   595.24726   150.06108
  n-local -2671.08332 -2671.08332 -2671.08332     0.00000     0.00000     0.00000
  augment  1409.11524  1409.11524  1409.11524     0.00000     0.00000     0.00000
  Kinetic 10495.11161 10490.30764 10480.82067     1.99733    -2.26092     3.13212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.33455   -35.96323   -45.67395    -2.26721     2.12448    -5.04509
  in kB     -24.38983   -25.54678   -32.44486    -1.61053     1.50914    -3.58382
  external pressure =      -27.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -8.69 kB
  Total+kin.    -7.489      -8.171     -10.415      -1.260       1.016      -2.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.90655671 eV

  energy  without entropy=    -1439.90605232  energy(sigma->0) =    -1439.90638858
 
 d Force = 0.3954554E+00[ 0.261E+00, 0.530E+00]  d Energy = 0.3951116E+00 0.344E-03
 d Force = 0.1610800E+02[ 0.137E+02, 0.185E+02]  d Ewald  = 0.1610781E+02 0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.906557  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.507869 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5257: real time    0.6115
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4631.77       4589.58

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6102: real time   15.8922


--------------------------------------- Iteration   2704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0582
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8386: real time    3.8389
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9654: real time    3.9881

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3708378E+00  (-0.6657864E-02)
 number of electron     896.0000506 magnetization 
 augmentation part      199.4942202 magnetization 

  free energy =  -0.144027734637E+04  energy without entropy=  -0.144028477080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0729
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6130: real time    3.6134
       DOS:  cpu time    0.0018: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7516: real time    3.7829

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1091155E-01  (-0.1151574E-01)
 number of electron     896.0000506 magnetization 
 augmentation part      199.4904324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.3282  2.0893  2.0893  1.7189  1.7189  1.5114  1.2031  1.1263  1.1263  1.0183
  1.0183  0.8566  0.8566  0.7392  0.7392  0.7705  0.6831  0.6209  0.6209  0.3604
  0.3604  0.4425  0.4425  0.5301  0.5301  0.3036  0.3036  0.4290  0.4290  0.5098
  0.4444  0.4444  0.3373  0.3786  0.3786  0.4059  0.4059  0.3845

  free energy =  -0.144028825793E+04  energy without entropy=  -0.144029527133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0727
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.4488: real time    3.4492
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5777: real time    3.6164

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4512891E-03  (-0.5828516E-03)
 number of electron     896.0000506 magnetization 
 augmentation part      199.4911070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2856  2.1135  2.1135  1.7297  1.7297  1.7177  1.3470  1.1345  1.1345  0.9152
  0.9152  0.8560  0.8560  0.7367  0.7367  0.7688  0.7688  0.7638  0.6974  0.3902
  0.3902  0.2742  0.2742  0.4526  0.4526  0.4091  0.4091  0.5237  0.5237  0.4535
  0.4535  0.4517  0.4517  0.3770  0.3770  0.3541  0.3953  0.3953  0.3875

  free energy =  -0.144028870922E+04  energy without entropy=  -0.144029602452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2704(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2590: real time    2.2593
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3298: real time    2.3493

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3592538E-04  (-0.5635236E-04)
 number of electron     896.0000506 magnetization 
 augmentation part      199.4911070 magnetization 

  free energy =  -0.144028874514E+04  energy without entropy=  -0.144029598101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5681: real time    0.5685
    STRESS:  cpu time    0.2007: real time    0.2008
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.98753-17039.88459-17271.75976  -492.76247  -300.34252   -93.87767
  Hartree  2524.50961  2691.14778  2483.97285  -356.52533  -306.51130   -70.96651
  E(xc)   -3987.18875 -3987.60365 -3986.32898     1.61082     2.09315     0.80435
  Local    2388.89186  2047.10220  2484.05543   844.10651   608.51864   156.45344
  n-local -2669.44349 -2669.44349 -2669.44349     0.00000     0.00000     0.00000
  augment  1409.23324  1409.23324  1409.23324     0.00000     0.00000     0.00000
  Kinetic 10493.76886 10487.93174 10479.31901     1.43758    -1.72146     2.66599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.84768   -37.14825   -46.58319    -2.13290     2.03651    -4.92040
  in kB     -24.75434   -26.38856   -33.09075    -1.51512     1.44665    -3.49524
  external pressure =      -28.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -9.31 kB
  Total+kin.    -7.682      -8.814     -11.440      -1.224       1.206      -2.807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.28874514 eV

  energy  without entropy=    -1440.29598101  energy(sigma->0) =    -1440.29115710
 
 d Force = 0.3822139E+00[ 0.247E+00, 0.517E+00]  d Energy = 0.3821884E+00 0.255E-04
 d Force = 0.1511227E+02[ 0.127E+02, 0.175E+02]  d Ewald  = 0.1511232E+02-0.453E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.288745  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.890058 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5650: real time    0.6248
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4627.55       4588.45

    ORTHCH:  cpu time    0.2817: real time    0.2817
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6402: real time   15.8920


--------------------------------------- Iteration   2705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0606
    SETDIJ:  cpu time    0.0281: real time    0.0282
     EDDAV:  cpu time    3.8092: real time    3.8095
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9375: real time    3.9624

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3542794E+00  (-0.5849859E-02)
 number of electron     896.0000509 magnetization 
 augmentation part      199.4812649 magnetization 

  free energy =  -0.144064298857E+04  energy without entropy=  -0.144065489565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6237: real time    3.6243
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.7862

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1020167E-01  (-0.1084624E-01)
 number of electron     896.0000509 magnetization 
 augmentation part      199.4779572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.2470  2.0289  2.0289  1.8159  1.6173  1.6173  1.2682  0.9434  0.9434  1.0003
  1.0003  0.7051  0.7051  0.8697  0.8697  0.7659  0.7659  0.3701  0.3701  0.5384
  0.5384  0.2507  0.3671  0.3671  0.4594  0.4594  0.4915  0.3498  0.4132  0.4132
  0.3796  0.3796  0.4407  0.4407  0.4319  0.4319

  free energy =  -0.144065319024E+04  energy without entropy=  -0.144066595020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4165: real time    3.4168
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5482: real time    3.5719

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4134315E-03  (-0.6052805E-03)
 number of electron     896.0000509 magnetization 
 augmentation part      199.4784615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.2461  2.0425  2.0425  1.9648  1.7320  1.3498  1.3498  0.9618  0.9618  0.9877
  0.9877  0.9188  0.9188  0.6795  0.6795  0.7564  0.7564  0.3929  0.3929  0.5266
  0.5266  0.5568  0.2607  0.4791  0.4791  0.3713  0.3713  0.4484  0.4484  0.4069
  0.4069  0.3510  0.3510  0.3872  0.3872  0.4236  0.3747

  free energy =  -0.144065360367E+04  energy without entropy=  -0.144066565198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2705(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0712
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4301: real time    2.4304
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5044: real time    2.5300

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3324311E-04  (-0.7242193E-04)
 number of electron     896.0000509 magnetization 
 augmentation part      199.4784615 magnetization 

  free energy =  -0.144065363692E+04  energy without entropy=  -0.144066584533E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5673: real time    0.5674
    STRESS:  cpu time    0.1966: real time    0.1967
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.04270-17034.99907-17290.57499  -481.21570  -310.09365   -95.76242
  Hartree  2521.72682  2692.80577  2471.48945  -349.93827  -310.85809   -75.54591
  E(xc)   -3987.00304 -3987.26863 -3986.00330     1.73814     2.07315     0.78905
  Local    2390.69055  2039.65352  2513.83530   826.53859   622.01745   163.61918
  n-local -2667.79737 -2667.79737 -2667.79737     0.00000     0.00000     0.00000
  augment  1409.35692  1409.35692  1409.35692     0.00000     0.00000     0.00000
  Kinetic 10492.48710 10485.48516 10477.94311     0.90454    -1.18506     2.20318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.21321   -38.39519   -47.38237    -1.97270     1.95379    -4.69690
  in kB     -25.01399   -27.27434   -33.65845    -1.40133     1.38789    -3.33648
  external pressure =      -28.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -9.89 kB
  Total+kin.    -7.776      -9.513     -12.372      -1.196       1.395      -2.943


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.65363692 eV

  energy  without entropy=    -1440.66584533  energy(sigma->0) =    -1440.65770639
 
 d Force = 0.3649814E+00[ 0.230E+00, 0.500E+00]  d Energy = 0.3648918E+00 0.897E-04
 d Force = 0.1398424E+02[ 0.116E+02, 0.164E+02]  d Ewald  = 0.1398450E+02-0.261E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.653637  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.254949 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5313: real time    0.5899
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4626.84       4585.78

    ORTHCH:  cpu time    0.2613: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.7137: real time   15.9619


--------------------------------------- Iteration   2706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0705
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7597: real time    3.7601
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8864: real time    3.9213

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3330472E+00  (-0.5277020E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.4683984 magnetization 

  free energy =  -0.144098665084E+04  energy without entropy=  -0.144100109891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0729
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    3.6329: real time    3.6332
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7734: real time    3.8024

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9944292E-02  (-0.1057088E-01)
 number of electron     896.0000375 magnetization 
 augmentation part      199.4663507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2838  2.0726  2.0726  1.9550  1.4053  1.4053  1.2082  1.2082  1.2183  0.9982
  0.9982  0.9197  0.9197  0.8436  0.8436  0.8283  0.6101  0.6101  0.3587  0.3587
  0.5617  0.5617  0.4846  0.4846  0.2593  0.3760  0.3760  0.5330  0.3115  0.3115
  0.4845  0.4845  0.3992  0.3992  0.3842  0.3842  0.4453  0.4453  0.3985

  free energy =  -0.144099659513E+04  energy without entropy=  -0.144101063446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0711
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3445: real time    3.3450
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4718: real time    3.5102

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4420731E-03  (-0.5494301E-03)
 number of electron     896.0000375 magnetization 
 augmentation part      199.4664417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1389  1.9205  1.9205  1.8934  1.2837  1.2837  1.1249  1.1249  1.1523  1.1523
  0.7389  0.7389  0.9026  0.9026  0.7133  0.7133  0.3648  0.3648  0.5748  0.5748
  0.4239  0.4239  0.4722  0.4722  0.2648  0.5145  0.4703  0.4703  0.3397  0.3397
  0.3228  0.4012  0.4012  0.3935  0.3864

  free energy =  -0.144099703720E+04  energy without entropy=  -0.144101119579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2706(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0735
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.2747: real time    2.2750
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3360: real time    2.3757

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4005852E-04  (-0.6028111E-04)
 number of electron     896.0000375 magnetization 
 augmentation part      199.4664417 magnetization 

  free energy =  -0.144099707726E+04  energy without entropy=  -0.144101112501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5599: real time    0.5603
    STRESS:  cpu time    0.2073: real time    0.2073
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.22847-17030.84282-17308.27892  -468.41096  -319.87420   -97.84619
  Hartree  2519.39300  2694.38563  2459.90742  -342.67254  -315.39953   -80.73841
  E(xc)   -3986.84076 -3986.93617 -3985.68852     1.85864     2.05007     0.76714
  Local    2391.25538  2033.02955  2541.65819   807.04906   635.77453   171.73180
  n-local -2666.15868 -2666.15868 -2666.15868     0.00000     0.00000     0.00000
  augment  1409.48891  1409.48891  1409.48891     0.00000     0.00000     0.00000
  Kinetic 10491.29109 10483.03605 10476.70141     0.38681    -0.66366     1.74029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.43101   -39.62901   -48.00167    -1.78899     1.88722    -4.34536
  in kB     -25.16871   -28.15079   -34.09838    -1.27082     1.34060    -3.08676
  external pressure =      -29.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -10.38 kB
  Total+kin.    -7.772     -10.221     -13.153      -1.178       1.588      -3.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.99707726 eV

  energy  without entropy=    -1441.01112501  energy(sigma->0) =    -1441.00175985
 
 d Force = 0.3436900E+00[ 0.208E+00, 0.479E+00]  d Energy = 0.3434403E+00 0.250E-03
 d Force = 0.1273300E+02[ 0.103E+02, 0.152E+02]  d Ewald  = 0.1273344E+02-0.444E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.997077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.598390 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5251: real time    0.5905
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4627.83       4586.06

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4116: real time   15.7101


--------------------------------------- Iteration   2707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.1354
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7388: real time    3.7391
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8717: real time    3.9644

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3059021E+00  (-0.6617401E-02)
 number of electron     896.0000215 magnetization 
 augmentation part      199.4598680 magnetization 

  free energy =  -0.144130293930E+04  energy without entropy=  -0.144131550396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0766
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6347: real time    3.6351
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7668: real time    3.8054

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1159540E-01  (-0.1224630E-01)
 number of electron     896.0000215 magnetization 
 augmentation part      199.4542139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.1356  1.9737  1.9737  1.8359  1.3947  1.3947  1.2135  1.2135  1.1759  1.1759
  0.8260  0.8260  0.9787  0.9787  0.6723  0.6723  0.6060  0.6060  0.4893  0.4893
  0.3783  0.3783  0.5757  0.4713  0.4713  0.2738  0.4564  0.4564  0.4675  0.3369
  0.3369  0.3187  0.3868  0.3868  0.4178  0.3922  0.3670

  free energy =  -0.144131453470E+04  energy without entropy=  -0.144132707516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0772
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.4591: real time    3.4594
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6046: real time    3.6314

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5248121E-03  (-0.6365168E-03)
 number of electron     896.0000215 magnetization 
 augmentation part      199.4548927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.1435  1.9773  1.9773  1.7860  1.4421  1.4421  1.2094  1.2094  1.1876  1.1876
  0.8743  0.8743  0.9670  0.9670  0.7000  0.7000  0.5870  0.5870  0.5894  0.5894
  0.4795  0.4795  0.2444  0.3625  0.3625  0.3863  0.3863  0.5253  0.4886  0.4886
  0.3301  0.3301  0.3959  0.3959  0.3731  0.3731  0.4007  0.3860

  free energy =  -0.144131505951E+04  energy without entropy=  -0.144132758081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2707(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0598
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3270: real time    2.3272
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3946: real time    2.4145

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4744107E-04  (-0.6525363E-04)
 number of electron     896.0000215 magnetization 
 augmentation part      199.4548927 magnetization 

  free energy =  -0.144131510695E+04  energy without entropy=  -0.144132771233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.68979-17027.42775-17324.60237  -454.54692  -329.63591  -100.02125
  Hartree  2517.63157  2695.65363  2449.46207  -334.80359  -319.92557   -86.19200
  E(xc)   -3986.70855 -3986.62642 -3985.40036     1.97010     2.02739     0.74150
  Local    2390.59398  2027.45078  2566.93953   785.89046   649.52693   180.28131
  n-local -2664.54446 -2664.54446 -2664.54446     0.00000     0.00000     0.00000
  augment  1409.59873  1409.59873  1409.59873     0.00000     0.00000     0.00000
  Kinetic 10490.14721 10480.65658 10475.62292    -0.12185    -0.19128     1.24612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.60280   -40.87040   -48.55543    -1.61180     1.80157    -3.94432
  in kB     -25.29074   -29.03262   -34.49175    -1.14495     1.27976    -2.80188
  external pressure =      -29.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -10.85 kB
  Total+kin.    -7.744     -10.958     -13.858      -1.187       1.758      -3.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.31510695 eV

  energy  without entropy=    -1441.32771233  energy(sigma->0) =    -1441.31930875
 
 d Force = 0.3185218E+00[ 0.183E+00, 0.454E+00]  d Energy = 0.3180297E+00 0.492E-03
 d Force = 0.1136913E+02[ 0.894E+01, 0.138E+02]  d Ewald  = 0.1136972E+02-0.595E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1387


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.315107  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.916420 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5289: real time    0.6544
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4625.16       4582.97

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5760: real time   15.9910


--------------------------------------- Iteration   2708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0596
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8207: real time    3.8211
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9475: real time    3.9705

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2758239E+00  (-0.8208021E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4457621 magnetization 

  free energy =  -0.144159088341E+04  energy without entropy=  -0.144159874835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6484: real time    3.6488
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.8042

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1253626E-01  (-0.1315585E-01)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4420888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.2181  2.2181  1.8594  1.5672  1.5672  1.3628  1.3628  1.0898  1.0898  1.0161
  1.0161  0.7433  0.7433  0.7798  0.7798  0.5502  0.5502  0.2457  0.5970  0.5280
  0.5280  0.4521  0.4521  0.3122  0.3615  0.3615  0.3669  0.3669  0.4994  0.4459
  0.4459  0.3680  0.4128  0.4128  0.4330

  free energy =  -0.144160341967E+04  energy without entropy=  -0.144161139427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0603
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4798: real time    3.4801
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6081: real time    3.6346

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5382534E-03  (-0.6822071E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4429888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2185  2.2185  1.7973  1.5715  1.5715  1.4223  1.4223  1.0989  1.0989  1.0310
  1.0310  0.8301  0.8301  0.7459  0.7459  0.5928  0.5928  0.5699  0.5699  0.2511
  0.4694  0.4694  0.4840  0.4840  0.4048  0.4048  0.3636  0.3636  0.3250  0.3442
  0.3442  0.4412  0.4412  0.4309  0.3944  0.3944

  free energy =  -0.144160395792E+04  energy without entropy=  -0.144161199591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2708(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0580
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3323: real time    2.3325
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3938: real time    2.4182

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5211659E-04  (-0.7201343E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4429888 magnetization 

  free energy =  -0.144160401004E+04  energy without entropy=  -0.144161202359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5600: real time    0.5604
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.58501-17024.72885-17339.31069  -439.80940  -339.33719  -102.18010
  Hartree  2516.32756  2696.82843  2440.13777  -326.32579  -324.44997   -91.65625
  E(xc)   -3986.61014 -3986.34663 -3985.14716     2.07202     2.00639     0.70948
  Local    2389.02666  2022.71456  2589.55190   763.20685   663.24877   188.87079
  n-local -2662.98012 -2662.98012 -2662.98012     0.00000     0.00000     0.00000
  augment  1409.69648  1409.69648  1409.69648     0.00000     0.00000     0.00000
  Kinetic 10489.01105 10478.39042 10474.71555    -0.62450     0.20303     0.70735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.74499   -42.05720   -48.96775    -1.48082     1.67103    -3.54872
  in kB     -25.39175   -29.87567   -34.78464    -1.05191     1.18703    -2.52086
  external pressure =      -30.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -11.27 kB
  Total+kin.    -7.705     -11.686     -14.427      -1.249       1.887      -3.162


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.60401004 eV

  energy  without entropy=    -1441.61202359  energy(sigma->0) =    -1441.60668122
 
 d Force = 0.2894312E+00[ 0.153E+00, 0.425E+00]  d Energy = 0.2889031E+00 0.528E-03
 d Force = 0.9904450E+01[ 0.748E+01, 0.123E+02]  d Ewald  = 0.9905142E+01-0.692E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.604010  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.205323 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5255: real time    0.6256
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4624.59       4581.56

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6832: real time   15.9878


--------------------------------------- Iteration   2709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0743
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.7891: real time    3.7895
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9138: real time    3.9516

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2420591E+00  (-0.9040512E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.4354732 magnetization 

  free energy =  -0.144184601699E+04  energy without entropy=  -0.144184719593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0744
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6194: real time    3.6233
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7657: real time    3.7915

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1394475E-01  (-0.1457622E-01)
 number of electron     895.9999825 magnetization 
 augmentation part      199.4342932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2133  2.2133  1.7888  1.5381  1.5381  1.4538  1.4538  1.1637  1.1637  1.0020
  1.0020  0.8540  0.8540  0.7957  0.7957  0.6872  0.6872  0.2080  0.5641  0.5641
  0.4810  0.4810  0.4414  0.4414  0.5369  0.5369  0.3421  0.3421  0.4756  0.4756
  0.3002  0.4343  0.4343  0.3872  0.3872  0.3377  0.3571  0.4074

  free energy =  -0.144185996173E+04  energy without entropy=  -0.144186117865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0758
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4448: real time    3.4454
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.5780: real time    3.6165

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.6155669E-03  (-0.7651553E-03)
 number of electron     895.9999825 magnetization 
 augmentation part      199.4331057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2142  2.2142  1.7908  1.5584  1.5584  1.4068  1.4068  1.2726  1.2726  1.0121
  1.0121  0.8387  0.8387  0.7139  0.7139  0.7909  0.7909  0.7433  0.5432  0.5432
  0.2052  0.4381  0.4381  0.4968  0.4968  0.5302  0.3190  0.3190  0.4004  0.4004
  0.3087  0.4592  0.4592  0.4522  0.3443  0.4009  0.4009  0.3706  0.3963

  free energy =  -0.144186057730E+04  energy without entropy=  -0.144186184647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2709(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0759
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.4499: real time    2.4501
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5224: real time    2.5535

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6337910E-04  (-0.8493548E-04)
 number of electron     895.9999825 magnetization 
 augmentation part      199.4331057 magnetization 

  free energy =  -0.144186064068E+04  energy without entropy=  -0.144186190460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5649: real time    0.5653
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0629: real time    0.0821
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.08197-17022.68847-17352.21004  -424.36718  -348.94227  -104.21853
  Hartree  2515.55264  2697.84100  2432.04113  -317.44250  -329.09424   -97.31642
  E(xc)   -3986.54044 -3986.09446 -3984.92371     2.16742     1.98730     0.67576
  Local    2386.63606  2018.85523  2609.22329   739.39690   677.08198   197.61897
  n-local -2661.50029 -2661.50029 -2661.50029     0.00000     0.00000     0.00000
  augment  1409.78865  1409.78865  1409.78865     0.00000     0.00000     0.00000
  Kinetic 10487.94362 10476.31845 10474.01198    -1.12211     0.49802     0.10540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.83322   -43.11138   -49.20047    -1.36747     1.53080    -3.13482
  in kB     -25.45442   -30.62452   -34.94996    -0.97139     1.08741    -2.22684
  external pressure =      -30.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -11.61 kB
  Total+kin.    -7.638     -12.350     -14.829      -1.341       1.997      -3.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.86064068 eV

  energy  without entropy=    -1441.86190460  energy(sigma->0) =    -1441.86106199
 
 d Force = 0.2569190E+00[ 0.121E+00, 0.393E+00]  d Energy = 0.2566306E+00 0.288E-03
 d Force = 0.8355542E+01[ 0.593E+01, 0.108E+02]  d Ewald  = 0.8356307E+01-0.764E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1854


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0242

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.860641  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.461953 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5257: real time    0.5878
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4625.16       4583.11

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7182: real time   16.1092


--------------------------------------- Iteration   2710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0586
    SETDIJ:  cpu time    0.0249: real time    0.0287
     EDDAV:  cpu time    3.7560: real time    3.7563
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9077

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2102056E+00  (-0.5724151E-02)
 number of electron     895.9999716 magnetization 
 augmentation part      199.4277232 magnetization 

  free energy =  -0.144207078286E+04  energy without entropy=  -0.144206383368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0750
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6244: real time    3.6248
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7703: real time    3.7943

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1109178E-01  (-0.1167820E-01)
 number of electron     895.9999716 magnetization 
 augmentation part      199.4263224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.1662  2.1662  1.7820  1.7820  1.4291  1.4291  1.2242  1.2242  0.9946  0.9946
  0.7891  0.7891  0.9240  0.6532  0.6532  0.6739  0.6739  0.5422  0.5422  0.4215
  0.4215  0.3690  0.3690  0.4873  0.4873  0.4511  0.4511  0.2881  0.2956  0.2956
  0.3984  0.3984  0.3448  0.3448  0.3728  0.3933

  free energy =  -0.144208187464E+04  energy without entropy=  -0.144207508609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0840
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3833: real time    3.3837
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5273: real time    3.5619

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4520833E-03  (-0.5938438E-03)
 number of electron     895.9999716 magnetization 
 augmentation part      199.4259532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1677  2.1677  1.7568  1.7568  1.4738  1.4738  1.1717  1.1263  1.1263  1.0166
  1.0166  0.8289  0.8289  0.6887  0.6887  0.6804  0.5929  0.5929  0.3481  0.3481
  0.4391  0.4391  0.5935  0.4015  0.4015  0.2741  0.4510  0.4510  0.4832  0.3114
  0.3285  0.3589  0.3589  0.4206  0.3930  0.3930  0.3734

  free energy =  -0.144208232672E+04  energy without entropy=  -0.144207538846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2710(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0622
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2515: real time    2.2517
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3235: real time    2.3415

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4810033E-04  (-0.6584679E-04)
 number of electron     895.9999716 magnetization 
 augmentation part      199.4259532 magnetization 

  free energy =  -0.144208237482E+04  energy without entropy=  -0.144207563734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5637: real time    0.5639
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.34882-17021.21711-17363.15580  -408.37046  -358.42460  -106.03992
  Hartree  2514.61181  2698.53498  2425.64736  -308.09134  -333.78219  -103.10366
  E(xc)   -3986.50659 -3985.87616 -3984.73908     2.25457     1.96629     0.64255
  Local    2384.29694  2015.95744  2625.30784   714.51026   690.89989   206.34831
  n-local -2660.17479 -2660.17479 -2660.17479     0.00000     0.00000     0.00000
  augment  1409.87487  1409.87487  1409.87487     0.00000     0.00000     0.00000
  Kinetic 10486.95745 10474.48714 10473.55329    -1.59183     0.69304    -0.55177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.92060   -44.04509   -49.31777    -1.28880     1.35243    -2.70448
  in kB     -25.51649   -31.28779   -35.03329    -0.91551     0.96071    -1.92115
  external pressure =      -30.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -11.88 kB
  Total+kin.    -7.581     -12.964     -15.106      -1.473       2.066      -3.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.08237482 eV

  energy  without entropy=    -1442.07563734  energy(sigma->0) =    -1442.08012900
 
 d Force = 0.2219262E+00[ 0.864E-01, 0.357E+00]  d Energy = 0.2217341E+00 0.192E-03
 d Force = 0.6740410E+01[ 0.432E+01, 0.916E+01]  d Ewald  = 0.6741212E+01-0.802E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.082375  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.683687 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5286: real time    0.6186
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4629.38       4583.11

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4584: real time   15.7229


--------------------------------------- Iteration   2711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0885
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7874: real time    3.7878
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9128: real time    3.9657

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1725504E+00  (-0.6854722E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.4219336 magnetization 

  free energy =  -0.144225487713E+04  energy without entropy=  -0.144224006306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0680
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6647: real time    3.6651
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8280

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1114603E-01  (-0.1182964E-01)
 number of electron     895.9999722 magnetization 
 augmentation part      199.4173995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1290  2.1290  1.8781  1.7166  1.4223  1.4223  1.1958  1.1958  1.2096  0.8410
  0.8410  1.0716  0.9806  0.9806  0.6639  0.6639  0.6179  0.6179  0.6723  0.4970
  0.4970  0.4016  0.4016  0.3640  0.3640  0.2403  0.4703  0.4703  0.3446  0.3446
  0.3263  0.3263  0.3186  0.4759  0.4759  0.4571  0.3813  0.3836  0.4088

  free energy =  -0.144226602315E+04  energy without entropy=  -0.144225092072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0622
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3428: real time    3.3431
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4719: real time    3.4998

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4828941E-03  (-0.5886869E-03)
 number of electron     895.9999722 magnetization 
 augmentation part      199.4186883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  1.9955  1.9955  1.8270  1.8270  1.3025  1.3025  1.3045  1.1451  1.1451  0.8482
  0.8482  0.9224  0.7533  0.7533  0.6030  0.6030  0.7095  0.6693  0.4167  0.4167
  0.4080  0.4080  0.4907  0.4907  0.2862  0.2862  0.2796  0.3233  0.3233  0.4581
  0.4581  0.3156  0.3601  0.3601  0.4008

  free energy =  -0.144226650605E+04  energy without entropy=  -0.144225152411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2711(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3000: real time    2.3002
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3698: real time    2.3909

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5817935E-04  (-0.6969709E-04)
 number of electron     895.9999722 magnetization 
 augmentation part      199.4186883 magnetization 

  free energy =  -0.144226656423E+04  energy without entropy=  -0.144225160642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.54818-17020.20080-17372.05420  -391.94798  -367.76346  -107.55772
  Hartree  2513.90037  2699.37560  2420.73127  -298.34025  -338.35093  -108.65412
  E(xc)   -3986.51699 -3985.70684 -3984.60225     2.32641     1.94678     0.60816
  Local    2381.76435  2013.45796  2638.02880   688.68189   704.50559   214.55577
  n-local -2658.98432 -2658.98432 -2658.98432     0.00000     0.00000     0.00000
  augment  1409.93622  1409.93622  1409.93622     0.00000     0.00000     0.00000
  Kinetic 10486.07457 10472.93223 10473.31062    -1.99130     0.76423    -1.27182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.00546   -44.82144   -49.26534    -1.27123     1.10222    -2.31972
  in kB     -25.57677   -31.83928   -34.99604    -0.90303     0.78297    -1.64783
  external pressure =      -30.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -12.08 kB
  Total+kin.    -7.533     -13.501     -15.217      -1.657       2.070      -3.413


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.26656423 eV

  energy  without entropy=    -1442.25160642  energy(sigma->0) =    -1442.26157829
 
 d Force = 0.1844988E+00[ 0.489E-01, 0.320E+00]  d Energy = 0.1841894E+00 0.309E-03
 d Force = 0.5080146E+01[ 0.266E+01, 0.750E+01]  d Ewald  = 0.5080954E+01-0.809E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.266564  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.867877 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5274: real time    0.5844
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4628.95       4579.31

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5105: real time   15.7972


--------------------------------------- Iteration   2712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7969: real time    3.7973
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9248: real time    3.9533

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1317407E+00  (-0.7364708E-02)
 number of electron     895.9999827 magnetization 
 augmentation part      199.4150217 magnetization 

  free energy =  -0.144239824673E+04  energy without entropy=  -0.144237555954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6409: real time    3.6412
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0067: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.8061

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1143068E-01  (-0.1208486E-01)
 number of electron     895.9999827 magnetization 
 augmentation part      199.4127238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.0987  1.8959  1.8959  1.7200  1.2963  1.2963  1.3186  1.3186  1.1671  1.0340
  0.9569  0.9569  0.7883  0.7883  0.6914  0.6914  0.6858  0.6858  0.4275  0.4275
  0.2662  0.2662  0.3809  0.3809  0.5542  0.5006  0.5006  0.4746  0.4746  0.2949
  0.3509  0.3509  0.4243  0.3959  0.3485  0.3573  0.3268

  free energy =  -0.144240967740E+04  energy without entropy=  -0.144238721167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4428: real time    3.4431
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5718: real time    3.6065

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5343801E-03  (-0.6294227E-03)
 number of electron     895.9999827 magnetization 
 augmentation part      199.4136097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.0952  1.9199  1.9199  1.6791  1.3164  1.3164  1.2962  1.2962  1.2819  1.0229
  0.8078  0.8078  0.9132  0.9132  0.6907  0.6907  0.7377  0.7377  0.4226  0.4226
  0.5097  0.5097  0.2492  0.2492  0.3951  0.3951  0.5001  0.5001  0.4708  0.4708
  0.2872  0.3451  0.3451  0.4232  0.3798  0.3798  0.3590  0.3306

  free energy =  -0.144241021178E+04  energy without entropy=  -0.144238785878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2712(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0724
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3335: real time    2.3338
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4061: real time    2.4343

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4263954E-04  (-0.6503721E-04)
 number of electron     895.9999827 magnetization 
 augmentation part      199.4136097 magnetization 

  free energy =  -0.144241025442E+04  energy without entropy=  -0.144238788509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5545: real time    0.5549
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.82930-17019.50565-17378.86478  -375.20851  -376.94154  -108.69872
  Hartree  2513.69039  2700.27236  2417.05805  -288.39639  -342.99251  -113.95973
  E(xc)   -3986.56982 -3985.58359 -3984.51057     2.39095     1.92479     0.57628
  Local    2378.94268  2011.38184  2647.65532   662.25953   718.09694   222.18218
  n-local -2658.00149 -2658.00149 -2658.00149     0.00000     0.00000     0.00000
  augment  1409.98745  1409.98745  1409.98745     0.00000     0.00000     0.00000
  Kinetic 10485.33135 10471.66314 10473.28010    -2.32163     0.72262    -2.04622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.08024   -45.41741   -49.02741    -1.27605     0.81030    -1.94620
  in kB     -25.62989   -32.26263   -34.82702    -0.90645     0.57560    -1.38250
  external pressure =      -30.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.20 kB
  Total+kin.    -7.489     -13.947     -15.151      -1.862       2.029      -3.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.41025442 eV

  energy  without entropy=    -1442.38788509  energy(sigma->0) =    -1442.40279798
 
 d Force = 0.1441240E+00[ 0.810E-02, 0.280E+00]  d Energy = 0.1436902E+00 0.434E-03
 d Force = 0.3395914E+01[ 0.987E+00, 0.580E+01]  d Ewald  = 0.3396659E+01-0.744E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.410254  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.011567 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5247: real time    0.5860
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4630.22       4580.02

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6075: real time   15.9137


--------------------------------------- Iteration   2713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1330
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8462: real time    3.8466
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9732: real time    4.0695

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.8876211E-01  (-0.6780687E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4128232 magnetization 

  free energy =  -0.144249897389E+04  energy without entropy=  -0.144247034174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6440: real time    3.6443
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8065

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1126403E-01  (-0.1189796E-01)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4116755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.0858  1.8538  1.8538  1.3774  1.3774  1.3177  1.3177  1.1471  1.1471  0.9439
  0.9439  0.8640  0.8640  0.8011  0.6328  0.6328  0.6003  0.6003  0.2626  0.2626
  0.4146  0.4146  0.4835  0.4835  0.2802  0.4987  0.4349  0.4349  0.4485  0.4485
  0.3743  0.3743  0.3789  0.3789  0.3601

  free energy =  -0.144251023792E+04  energy without entropy=  -0.144248169580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0676
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3649: real time    3.3652
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5019: real time    3.5273

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4941529E-03  (-0.6144091E-03)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4109973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.0896  1.8936  1.7816  1.4005  1.4005  1.3369  1.3369  1.2229  1.2229  0.9710
  0.9710  0.8113  0.8113  0.6800  0.6800  0.6171  0.6171  0.6516  0.6010  0.4529
  0.4529  0.4114  0.4114  0.2578  0.2578  0.4812  0.4707  0.4707  0.2796  0.4030
  0.4030  0.3735  0.3735  0.3863  0.3863  0.3528

  free energy =  -0.144251073207E+04  energy without entropy=  -0.144248210239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2713(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0744
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3525: real time    2.3528
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4301: real time    2.4554

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4411626E-04  (-0.6524330E-04)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4109973 magnetization 

  free energy =  -0.144251077619E+04  energy without entropy=  -0.144248209900E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.32411-17018.98471-17383.60203  -358.24152  -385.94390  -109.40375
  Hartree  2513.49057  2701.25846  2414.78944  -278.10980  -347.66688  -118.95496
  E(xc)   -3986.66312 -3985.50447 -3984.45999     2.45159     1.89770     0.54589
  Local    2376.43922  2009.53267  2654.03525   635.17187   731.57292   229.07058
  n-local -2657.23733 -2657.23733 -2657.23733     0.00000     0.00000     0.00000
  augment  1410.04720  1410.04720  1410.04720     0.00000     0.00000     0.00000
  Kinetic 10484.80673 10470.74103 10473.47182    -2.56791     0.58389    -2.83378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.07232   -45.77863   -48.58714    -1.29577     0.44373    -1.57603
  in kB     -25.62427   -32.51923   -34.51427    -0.92046     0.31520    -1.11954
  external pressure =      -30.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -12.19 kB
  Total+kin.    -7.396     -14.262     -14.897      -2.077       1.917      -3.595


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.51077619 eV

  energy  without entropy=    -1442.48209900  energy(sigma->0) =    -1442.50121712
 
 d Force = 0.1008304E+00[-0.356E-01, 0.237E+00]  d Energy = 0.1005218E+00 0.309E-03
 d Force = 0.1710404E+01[-0.687E+00, 0.411E+01]  d Ewald  = 0.1711082E+01-0.678E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1273


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.510776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.112089 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5245: real time    0.6246
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4632.33       4577.20

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6151: real time   16.0303


--------------------------------------- Iteration   2714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0794
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8492: real time    3.8503
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9758: real time    4.0198

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4298623E-01  (-0.6090345E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.4139818 magnetization 

  free energy =  -0.144255371830E+04  energy without entropy=  -0.144251974819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0998
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6309: real time    3.6312
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.8249

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1049266E-01  (-0.1111276E-01)
 number of electron     896.0000046 magnetization 
 augmentation part      199.4116112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.0946  1.8658  1.7284  1.7284  1.4164  1.4164  1.2501  1.2356  1.2356  0.9713
  0.9713  0.8313  0.8313  0.7324  0.7324  0.5810  0.5810  0.6867  0.6515  0.5657
  0.5657  0.4225  0.4225  0.2786  0.2786  0.5021  0.5021  0.2732  0.4727  0.4727
  0.2939  0.4074  0.4074  0.3750  0.3750  0.3763  0.3607  0.3607

  free energy =  -0.144256421096E+04  energy without entropy=  -0.144252998101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4055: real time    3.4057
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5373: real time    3.5629

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4666192E-03  (-0.5541900E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.4118262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.0968  1.9210  1.7353  1.7353  1.4456  1.4456  1.2879  1.1730  1.1730  0.9842
  0.9842  0.8658  0.8658  0.7152  0.7152  0.6774  0.6774  0.5875  0.5875  0.6827
  0.6215  0.4059  0.4059  0.2645  0.2645  0.4494  0.4494  0.4967  0.4967  0.2644
  0.2938  0.3345  0.3345  0.4460  0.3994  0.3994  0.3970  0.3790  0.3653

  free energy =  -0.144256467758E+04  energy without entropy=  -0.144253066832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2714(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3105: real time    2.3109
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3821: real time    2.4043

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2994780E-04  (-0.5748471E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.4118262 magnetization 

  free energy =  -0.144256470753E+04  energy without entropy=  -0.144253062790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5531: real time    0.5534
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0658: real time    0.0660
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.14009-17018.48271-17386.33399  -341.11752  -394.75593  -109.63098
  Hartree  2513.62769  2702.49168  2413.49481  -267.58527  -352.29762  -123.53852
  E(xc)   -3986.81038 -3985.48241 -3984.46340     2.50731     1.86321     0.51894
  Local    2374.02571  2007.63495  2657.73857   607.58398   744.84210   235.05726
  n-local -2656.65848 -2656.65848 -2656.65848     0.00000     0.00000     0.00000
  augment  1410.09195  1410.09195  1410.09195     0.00000     0.00000     0.00000
  Kinetic 10484.48250 10470.15242 10473.83053    -2.71419     0.37856    -3.59998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.01257   -45.88408   -47.93148    -1.32569     0.03032    -1.19329
  in kB     -25.58182   -32.59413   -34.04852    -0.94172     0.02154    -0.84766
  external pressure =      -30.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -12.05 kB
  Total+kin.    -7.275     -14.431     -14.448      -2.295       1.754      -3.650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.56470753 eV

  energy  without entropy=    -1442.53062790  energy(sigma->0) =    -1442.55334765
 
 d Force = 0.5427374E-01[-0.833E-01, 0.192E+00]  d Energy = 0.5393134E-01 0.342E-03
 d Force = 0.4543584E-01[-0.234E+01, 0.243E+01]  d Ewald  = 0.4601725E-01-0.581E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.564708  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.166020 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5266: real time    0.7024
    FEWALD:  cpu time    0.0088: real time    0.0103

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4631.62       4573.41

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5989: real time   15.9910


--------------------------------------- Iteration   2715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0845
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8219: real time    3.8225
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9494: real time    3.9961

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6285991E-02  (-0.5224941E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4152679 magnetization 

  free energy =  -0.144255839159E+04  energy without entropy=  -0.144251875224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6472: real time    3.6475
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7766: real time    3.8094

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1015015E-01  (-0.1079268E-01)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4114430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  1.9805  1.9805  1.7631  1.7631  1.3900  1.3416  1.3416  1.0843  1.0843  0.9455
  0.9455  0.8368  0.8368  0.7914  0.7027  0.7027  0.5889  0.5889  0.5182  0.5182
  0.3665  0.3665  0.4191  0.4191  0.4742  0.4742  0.2722  0.2722  0.2997  0.2997
  0.4170  0.4170  0.3780  0.3593  0.3593  0.3368

  free energy =  -0.144256854174E+04  energy without entropy=  -0.144252918941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0652
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4059: real time    3.4062
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5367: real time    3.5643

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4372560E-03  (-0.5770883E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4131879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  1.9838  1.9838  1.7742  1.7742  1.3724  1.3724  1.3602  1.1592  1.1592  0.9834
  0.9834  0.8268  0.8268  0.8201  0.7203  0.7203  0.5781  0.5781  0.3988  0.3988
  0.5429  0.5429  0.4639  0.4639  0.4199  0.4199  0.3925  0.3925  0.3034  0.3034
  0.2733  0.2733  0.4328  0.3308  0.3308  0.3790  0.3737

  free energy =  -0.144256897900E+04  energy without entropy=  -0.144252938148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2715(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0639
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2878: real time    2.2881
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3594: real time    2.3793

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3337836E-04  (-0.6359571E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.4131879 magnetization 

  free energy =  -0.144256901237E+04  energy without entropy=  -0.144252959280E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5637: real time    0.5640
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.35683-17017.84461-17387.18001  -323.89182  -403.35966  -109.35393
  Hartree  2513.10727  2703.83893  2414.25176  -256.77557  -356.58256  -127.54835
  E(xc)   -3987.01733 -3985.51931 -3984.52465     2.56245     1.81825     0.49517
  Local    2372.74516  2005.60581  2657.70788   579.49844   757.53478   239.90338
  n-local -2656.28176 -2656.28176 -2656.28176     0.00000     0.00000     0.00000
  augment  1410.10483  1410.10483  1410.10483     0.00000     0.00000     0.00000
  Kinetic 10484.42281 10469.93689 10474.36814    -2.77601     0.13941    -4.30340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.90733   -45.79070   -47.18530    -1.38251    -0.44978    -0.80712
  in kB     -25.50706   -32.52780   -33.51846    -0.98208    -0.31950    -0.57334
  external pressure =      -30.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -11.84 kB
  Total+kin.    -7.128     -14.494     -13.896      -2.523       1.524      -3.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.56901237 eV

  energy  without entropy=    -1442.52959280  energy(sigma->0) =    -1442.55587252
 
 d Force = 0.4342465E-02[-0.134E+00, 0.143E+00]  d Energy = 0.4304847E-02 0.376E-04
 d Force =-0.1575934E+01[-0.394E+01, 0.787E+00]  d Ewald  =-0.1575455E+01-0.479E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.569012  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.170325 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5198: real time    0.5835
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4632.61       4573.27

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5559: real time   15.8191


--------------------------------------- Iteration   2716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8315: real time    3.8324
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9580: real time    3.9833

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5808339E-01  (-0.5020602E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.4189039 magnetization 

  free energy =  -0.144251089561E+04  energy without entropy=  -0.144246633112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0656
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6560: real time    3.6566
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7920: real time    3.8170

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9424857E-02  (-0.1007688E-01)
 number of electron     896.0000172 magnetization 
 augmentation part      199.4182794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.0109  2.0109  1.7582  1.7582  1.3995  1.3995  1.3781  1.3040  1.3040  1.0183
  1.0183  0.9172  0.8680  0.8680  0.7155  0.7155  0.5725  0.5725  0.6062  0.6062
  0.4059  0.4059  0.4652  0.4652  0.4974  0.3984  0.3984  0.4365  0.4365  0.2482
  0.3391  0.3391  0.2962  0.2962  0.4125  0.3195  0.3422  0.3776  0.3654

  free energy =  -0.144252032047E+04  energy without entropy=  -0.144247577604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0649
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3868: real time    3.3871
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5245: real time    3.5462

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3809182E-03  (-0.5099284E-03)
 number of electron     896.0000172 magnetization 
 augmentation part      199.4182036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.0452  2.0452  1.7075  1.6606  1.6606  1.3826  1.3826  0.9340  0.9340  0.9690
  0.9690  0.8268  0.8268  0.5846  0.5846  0.7064  0.7064  0.5888  0.3485  0.3485
  0.5402  0.4295  0.4295  0.4224  0.4224  0.3550  0.3550  0.2638  0.2638  0.3120
  0.3120  0.3496  0.3788  0.4261  0.4503

  free energy =  -0.144252070138E+04  energy without entropy=  -0.144247608431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2716(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0785
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2206: real time    2.2208
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2974: real time    2.3275

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3639529E-04  (-0.5373926E-04)
 number of electron     896.0000172 magnetization 
 augmentation part      199.4182036 magnetization 

  free energy =  -0.144252073778E+04  energy without entropy=  -0.144247621276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.2057: real time    0.2057
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.02290-17016.92343-17386.30464  -306.60454  -411.73125  -108.56141
  Hartree  2512.69526  2705.89638  2415.78193  -245.81280  -360.81407  -131.22339
  E(xc)   -3987.27222 -3985.61161 -3984.63904     2.62590     1.76024     0.47093
  Local    2371.93436  2002.72791  2655.45717   551.17022   769.96545   243.84336
  n-local -2656.13552 -2656.13552 -2656.13552     0.00000     0.00000     0.00000
  augment  1410.10800  1410.10800  1410.10800     0.00000     0.00000     0.00000
  Kinetic 10484.58643 10470.07614 10475.06909    -2.78866    -0.10819    -4.88330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.73807   -45.49360   -46.29449    -1.40989    -0.92783    -0.35381
  in kB     -25.38683   -32.31675   -32.88567    -1.00152    -0.65909    -0.25133
  external pressure =      -30.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -11.53 kB
  Total+kin.    -6.940     -14.444     -13.206      -2.714       1.275      -3.623


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.52073778 eV

  energy  without entropy=    -1442.47621276  energy(sigma->0) =    -1442.50589611
 
 d Force =-0.4841195E-01[-0.188E+00, 0.912E-01]  d Energy =-0.4827459E-01-0.137E-03
 d Force =-0.3130554E+01[-0.547E+01,-0.791E+00]  d Ewald  =-0.3130208E+01-0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.520738  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.122050 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5335: real time    0.6114
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4631.77       4573.55

    ORTHCH:  cpu time    0.2612: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5483: real time   15.8357


--------------------------------------- Iteration   2717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0636
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7523: real time    3.7526
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8797: real time    3.9062

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1121215E+00  (-0.4949538E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4271242 magnetization 

  free energy =  -0.144240857988E+04  energy without entropy=  -0.144235899412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0704
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6515: real time    3.6518
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8167

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9110621E-02  (-0.9785450E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4246075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.0259  2.0259  1.7491  1.6507  1.6507  1.4011  1.4011  1.1237  1.1237  1.0436
  1.0436  1.1222  0.5739  0.5739  0.7284  0.7284  0.6536  0.6536  0.5891  0.5175
  0.5175  0.3477  0.3477  0.2645  0.2645  0.4555  0.4555  0.4536  0.3920  0.3920
  0.3958  0.3958  0.3024  0.3221  0.3721  0.3870  0.3870

  free energy =  -0.144241769050E+04  energy without entropy=  -0.144236830683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3824: real time    3.3828
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5206: real time    3.5399

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4180802E-03  (-0.4964015E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4241990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0438  2.0438  1.7817  1.7567  1.5291  1.5291  1.3521  1.3521  1.0343  1.0343
  1.0856  1.0856  0.7527  0.7527  0.5545  0.5545  0.6561  0.6561  0.5638  0.5638
  0.5503  0.5503  0.3402  0.3402  0.2639  0.2818  0.2818  0.4591  0.4591  0.3503
  0.3503  0.3980  0.3980  0.3374  0.4173  0.4173  0.3827  0.3971

  free energy =  -0.144241810858E+04  energy without entropy=  -0.144236870843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2717(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0645
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1817: real time    2.1820
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2540: real time    2.2745

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3423489E-04  (-0.4917344E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.4241990 magnetization 

  free energy =  -0.144241814281E+04  energy without entropy=  -0.144236876528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.15462-17015.58478-17383.91618  -289.28554  -419.84057  -107.25729
  Hartree  2512.36012  2708.19649  2418.24708  -234.58093  -364.96767  -134.33140
  E(xc)   -3987.57811 -3985.76838 -3984.80901     2.69733     1.68979     0.45183
  Local    2371.61653  1999.30170  2650.99725   522.49658   782.03983   246.59452
  n-local -2656.15513 -2656.15513 -2656.15513     0.00000     0.00000     0.00000
  augment  1410.08490  1410.08490  1410.08490     0.00000     0.00000     0.00000
  Kinetic 10484.91107 10470.59735 10475.89277    -2.75474    -0.35326    -5.31724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.54671   -44.95934   -45.28980    -1.42730    -1.43187     0.14042
  in kB     -25.25089   -31.93723   -32.17198    -1.01389    -1.01714     0.09975
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.13 kB
  Total+kin.    -6.738     -14.254     -12.407      -2.881       0.985      -3.509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.41814281 eV

  energy  without entropy=    -1442.36876528  energy(sigma->0) =    -1442.40168363
 
 d Force =-0.1026761E+00[-0.243E+00, 0.373E-01]  d Energy =-0.1025950E+00-0.811E-04
 d Force =-0.4595556E+01[-0.691E+01,-0.228E+01]  d Ewald  =-0.4595322E+01-0.234E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1196


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.418143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.019455 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5283: real time    0.5896
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4634.86       4574.25

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3857: real time   15.6362


--------------------------------------- Iteration   2718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0858
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7764: real time    3.7768
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9034: real time    3.9527

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1657631E+00  (-0.4470585E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4346321 magnetization 

  free energy =  -0.144225234547E+04  energy without entropy=  -0.144219919650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0677
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6555: real time    3.6558
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8178

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7866760E-02  (-0.8522760E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4341182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.1012  2.1012  1.8542  1.7641  1.5829  1.5829  1.3493  1.2142  1.2142  0.8182
  0.8182  0.8000  0.7673  0.5826  0.5826  0.5939  0.5939  0.6337  0.3246  0.3246
  0.5303  0.5303  0.4191  0.4191  0.2619  0.2619  0.4672  0.4672  0.3289  0.3289
  0.3318  0.4154  0.4154  0.4195  0.3733

  free energy =  -0.144226021223E+04  energy without entropy=  -0.144220710586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0844
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4746: real time    3.4750
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6151: real time    3.6528

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3290531E-03  (-0.4598451E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4342735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.0970  2.0970  1.9175  1.7615  1.5849  1.5849  1.3382  1.2244  1.2244  0.8208
  0.8208  0.7683  0.7683  0.6311  0.6311  0.5450  0.5450  0.4894  0.4894  0.5753
  0.5753  0.3283  0.3283  0.2618  0.2618  0.3197  0.3197  0.3925  0.3925  0.5070
  0.5070  0.3646  0.3895  0.3895  0.4270  0.4680

  free energy =  -0.144226054128E+04  energy without entropy=  -0.144220744265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2718(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1981: real time    2.1983
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2623: real time    2.2870

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1371802E-04  (-0.4586098E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4342735 magnetization 

  free energy =  -0.144226055500E+04  energy without entropy=  -0.144220754199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5703: real time    0.5706
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0627: real time    0.0628
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.73528-17013.71232-17380.25637  -271.95484  -427.64924  -105.45689
  Hartree  2511.81409  2710.92275  2421.65676  -223.22406  -368.89853  -136.75835
  E(xc)   -3987.92450 -3985.97936 -3985.03024     2.78287     1.60859     0.43150
  Local    2372.12331  1995.06821  2644.57158   493.66945   793.60711   248.00177
  n-local -2656.33309 -2656.33309 -2656.33309     0.00000     0.00000     0.00000
  augment  1410.05879  1410.05879  1410.05879     0.00000     0.00000     0.00000
  Kinetic 10485.38709 10471.47271 10476.87513    -2.70357    -0.57982    -5.55806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.24106   -44.13378   -44.08891    -1.43015    -1.91188     0.65998
  in kB     -25.03378   -31.35079   -31.31892    -1.01592    -1.35812     0.46882
  external pressure =      -29.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -10.59 kB
  Total+kin.    -6.451     -13.883     -11.447      -3.014       0.688      -3.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.26055500 eV

  energy  without entropy=    -1442.20754199  energy(sigma->0) =    -1442.24288400
 
 d Force =-0.1573987E+00[-0.298E+00,-0.169E-01]  d Energy =-0.1575878E+00 0.189E-03
 d Force =-0.5951713E+01[-0.824E+01,-0.367E+01]  d Ewald  =-0.5951592E+01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.260555  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.861868 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.6474
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4634.58       4575.66

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5373: real time   15.8995


--------------------------------------- Iteration   2719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0836
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7937: real time    3.7941
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9193: real time    3.9695

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2217372E+00  (-0.4840929E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.4485952 magnetization 

  free energy =  -0.144203880408E+04  energy without entropy=  -0.144198419883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0825
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6795: real time    3.6799
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8163: real time    3.8550

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9502453E-02  (-0.1019420E-01)
 number of electron     895.9999725 magnetization 
 augmentation part      199.4431914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.1001  2.1001  1.8974  1.7499  1.6270  1.6270  1.4339  1.1889  1.1889  0.8900
  0.8900  0.7895  0.7895  0.8202  0.5917  0.5917  0.6355  0.6355  0.6701  0.3195
  0.3195  0.5015  0.5015  0.2499  0.2949  0.2949  0.3109  0.3910  0.3910  0.5134
  0.4819  0.4819  0.4444  0.4444  0.3791  0.3791  0.4353  0.3677

  free energy =  -0.144204830653E+04  energy without entropy=  -0.144199370340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0741
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3603: real time    3.3606
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4923: real time    3.5309

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3711238E-03  (-0.5209536E-03)
 number of electron     895.9999725 magnetization 
 augmentation part      199.4449296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.1338  2.1338  1.8324  1.8324  1.6320  1.6320  1.4136  1.1890  1.1890  0.9377
  0.9377  0.8479  0.7526  0.7526  0.5829  0.5829  0.6983  0.6983  0.7350  0.5473
  0.5473  0.3068  0.3068  0.4566  0.4566  0.2501  0.5058  0.4716  0.4716  0.2981
  0.2981  0.4142  0.4142  0.3452  0.3452  0.4265  0.4265  0.3672  0.3672

  free energy =  -0.144204867765E+04  energy without entropy=  -0.144199412935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2719(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0666
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2845: real time    2.2847
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3577: real time    2.3793

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2992783E-04  (-0.5611139E-04)
 number of electron     895.9999725 magnetization 
 augmentation part      199.4449296 magnetization 

  free energy =  -0.144204870758E+04  energy without entropy=  -0.144199411350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5648: real time    0.5651
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.71816-17011.21612-17375.59230  -254.62577  -435.10967  -103.18556
  Hartree  2511.24623  2714.39398  2425.61962  -211.60227  -372.63141  -138.51039
  E(xc)   -3988.31385 -3986.25516 -3985.30565     2.87783     1.51878     0.40910
  Local    2373.18639  1989.54358  2636.76210   464.54861   804.65879   248.06929
  n-local -2656.60351 -2656.60351 -2656.60351     0.00000     0.00000     0.00000
  augment  1410.00733  1410.00733  1410.00733     0.00000     0.00000     0.00000
  Kinetic 10485.97041 10472.68155 10477.98077    -2.62502    -0.78708    -5.58828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.85663   -43.07981   -42.76312    -1.42662    -2.35059     1.19418
  in kB     -24.76069   -30.60210   -30.37713    -1.01341    -1.66976     0.84829
  external pressure =      -28.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -9.95 kB
  Total+kin.    -6.104     -13.371     -10.381      -3.118       0.398      -3.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.04870758 eV

  energy  without entropy=    -1441.99411350  energy(sigma->0) =    -1442.03050955
 
 d Force =-0.2116506E+00[-0.352E+00,-0.709E-01]  d Energy =-0.2118474E+00 0.197E-03
 d Force =-0.7177434E+01[-0.943E+01,-0.492E+01]  d Ewald  =-0.7177418E+01-0.160E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1914


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.048708  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.650020 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5237: real time    0.6190
    FEWALD:  cpu time    0.0085: real time    0.0102

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4639.92       4576.08

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5329: real time   15.9390


--------------------------------------- Iteration   2720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0681
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.7431: real time    3.7434
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0609
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.9019

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2719366E+00  (-0.3869926E-02)
 number of electron     895.9999517 magnetization 
 augmentation part      199.4575237 magnetization 

  free energy =  -0.144177674101E+04  energy without entropy=  -0.144172280299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0692
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6618: real time    3.6621
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8255

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7807122E-02  (-0.8436759E-02)
 number of electron     895.9999517 magnetization 
 augmentation part      199.4594989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.0648  2.0648  1.8512  1.8512  1.5266  1.5266  1.3928  1.1767  1.0703  1.0703
  0.7967  0.7967  0.7259  0.6852  0.6852  0.6059  0.6059  0.4772  0.4772  0.3202
  0.3202  0.4490  0.4490  0.2416  0.2888  0.2888  0.4812  0.4812  0.4725  0.4248
  0.4248  0.2998  0.3753  0.3753  0.3413  0.3666

  free energy =  -0.144178454813E+04  energy without entropy=  -0.144173082626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0618
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4588: real time    3.4591
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5939: real time    3.6154

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2475448E-03  (-0.4593159E-03)
 number of electron     895.9999517 magnetization 
 augmentation part      199.4586937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.1634  1.9828  1.9828  1.8529  1.5066  1.5066  1.4693  1.1845  1.0350  1.0350
  0.8755  0.8755  0.6967  0.6967  0.6660  0.6186  0.6186  0.5044  0.5044  0.4367
  0.4367  0.3889  0.3889  0.3181  0.3181  0.2409  0.4727  0.4645  0.4645  0.4302
  0.4302  0.2968  0.2968  0.3533  0.3533  0.3469  0.3943

  free energy =  -0.144178479567E+04  energy without entropy=  -0.144173107844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2720(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0679
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2299: real time    2.2302
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3002: real time    2.3257

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2147602E-04  (-0.4519906E-04)
 number of electron     895.9999517 magnetization 
 augmentation part      199.4586937 magnetization 

  free energy =  -0.144178481715E+04  energy without entropy=  -0.144173125434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.02656-17008.03612-17370.20769  -237.30702  -442.16483  -100.47671
  Hartree  2510.28653  2718.24687  2430.46877  -199.84964  -376.11397  -139.61057
  E(xc)   -3988.72853 -3986.57567 -3985.61826     2.98521     1.41876     0.38676
  Local    2375.14711  1983.08894  2627.52004   435.30342   815.08541   246.84447
  n-local -2657.01773 -2657.01773 -2657.01773     0.00000     0.00000     0.00000
  augment  1409.97623  1409.97623  1409.97623     0.00000     0.00000     0.00000
  Kinetic 10486.65950 10474.20639 10479.22155    -2.52193    -0.95624    -5.38588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.33494   -41.74256   -41.28857    -1.38997    -2.73086     1.75808
  in kB     -24.39010   -29.65217   -29.32967    -0.98737    -1.93989     1.24887
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -9.18 kB
  Total+kin.    -5.651     -12.674      -9.201      -3.170       0.124      -2.843


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.78481715 eV

  energy  without entropy=    -1441.73125434  energy(sigma->0) =    -1441.76696288
 
 d Force =-0.2636135E+00[-0.404E+00,-0.123E+00]  d Energy =-0.2638904E+00 0.277E-03
 d Force =-0.8256164E+01[-0.105E+02,-0.604E+01]  d Ewald  =-0.8256231E+01 0.670E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.784817  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.386130 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5248: real time    0.6277
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4638.80       4577.20

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4953: real time   15.7813


--------------------------------------- Iteration   2721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0602
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7715: real time    3.7718
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8983: real time    3.9221

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3198705E+00  (-0.4073698E-02)
 number of electron     895.9999497 magnetization 
 augmentation part      199.4773472 magnetization 

  free energy =  -0.144146492517E+04  energy without entropy=  -0.144141508588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6860: real time    3.6864
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8208: real time    3.8473

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7648625E-02  (-0.8271440E-02)
 number of electron     895.9999497 magnetization 
 augmentation part      199.4760834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.0939  2.0939  1.7961  1.7961  1.5953  1.5193  1.5193  1.0635  1.0635  1.0516
  1.0516  1.0390  0.8041  0.8041  0.6625  0.6625  0.6810  0.4509  0.4509  0.2727
  0.2727  0.5041  0.5041  0.4372  0.4372  0.2578  0.3008  0.3008  0.4796  0.4796
  0.4604  0.4604  0.3552  0.3552  0.4032  0.4032  0.4286  0.3817  0.3817

  free energy =  -0.144147257380E+04  energy without entropy=  -0.144142251394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0723
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3660: real time    3.3663
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4966: real time    3.5336

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3279089E-03  (-0.4257709E-03)
 number of electron     895.9999497 magnetization 
 augmentation part      199.4756723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  1.9915  1.9915  1.9645  1.8421  1.3659  1.3659  1.1272  1.1272  1.0419  1.0419
  0.7963  0.7963  0.7603  0.7603  0.6774  0.6131  0.6131  0.4515  0.4515  0.3596
  0.3596  0.3388  0.3388  0.2687  0.2971  0.2971  0.4855  0.4855  0.3757  0.3757
  0.4047  0.4047  0.3576  0.4111  0.4111

  free energy =  -0.144147290171E+04  energy without entropy=  -0.144142289772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2721(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0748
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1535: real time    2.1537
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2213: real time    2.2562

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2925470E-04  (-0.4537742E-04)
 number of electron     895.9999497 magnetization 
 augmentation part      199.4756723 magnetization 

  free energy =  -0.144147293096E+04  energy without entropy=  -0.144142283609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0618: real time    0.0618
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0644: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.56104-17004.14673-17364.38854  -220.00503  -448.74952   -97.36990
  Hartree  2509.50828  2722.62648  2435.53828  -187.72510  -379.43288  -140.05712
  E(xc)   -3989.16935 -3986.94753 -3985.96614     3.10091     1.31073     0.36414
  Local    2377.32014  1975.48929  2617.79563   405.64108   824.94987   244.34743
  n-local -2657.55168 -2657.55168 -2657.55168     0.00000     0.00000     0.00000
  augment  1409.95436  1409.95436  1409.95436     0.00000     0.00000     0.00000
  Kinetic 10487.44845 10476.04511 10480.54797    -2.37438    -1.09303    -4.97148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.68231   -40.16218   -39.70159    -1.36253    -3.01483     2.31307
  in kB     -23.92651   -28.52953   -28.20235    -0.96788    -2.14161     1.64311
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.28 kB
  Total+kin.    -5.095     -11.815      -7.937      -3.199      -0.107      -2.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.47293096 eV

  energy  without entropy=    -1441.42283609  energy(sigma->0) =    -1441.45623267
 
 d Force =-0.3115388E+00[-0.451E+00,-0.172E+00]  d Energy =-0.3118862E+00 0.347E-03
 d Force =-0.9173977E+01[-0.114E+02,-0.699E+01]  d Ewald  =-0.9174105E+01 0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.472931  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.074244 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5270: real time    0.6740
    FEWALD:  cpu time    0.0081: real time    0.0086

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4638.09       4574.25

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.3740: real time   15.7257


--------------------------------------- Iteration   2722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0633
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7492: real time    3.7496
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8802: real time    3.9059

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3617563E+00  (-0.4068586E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.4945243 magnetization 

  free energy =  -0.144111114545E+04  energy without entropy=  -0.144106611041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6358: real time    3.6362
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7740: real time    3.8021

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7081289E-02  (-0.7698106E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.4938899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  1.9991  1.9991  1.9953  1.8472  1.3862  1.3862  1.1611  1.1611  1.1035  1.1035
  0.8433  0.8433  0.7819  0.7819  0.6730  0.6221  0.6221  0.3792  0.3792  0.4468
  0.4468  0.2376  0.3916  0.3916  0.5099  0.5099  0.2997  0.2997  0.3754  0.3754
  0.3548  0.3548  0.4087  0.4087  0.4718  0.4220  0.4220

  free energy =  -0.144111822674E+04  energy without entropy=  -0.144107337485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.3800: real time    3.3804
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5209: real time    3.5440

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2827563E-03  (-0.4173306E-03)
 number of electron     895.9999661 magnetization 
 augmentation part      199.4933970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  1.9963  1.9963  1.9884  1.8513  1.3848  1.3848  1.1896  1.1896  1.1223  1.1223
  0.8412  0.8412  0.7589  0.7589  0.6970  0.6195  0.6195  0.3730  0.3730  0.4423
  0.4423  0.5140  0.5140  0.5642  0.3212  0.3212  0.2669  0.2810  0.4016  0.4016
  0.3288  0.3454  0.3454  0.4683  0.4070  0.4070  0.4211  0.4211

  free energy =  -0.144111850950E+04  energy without entropy=  -0.144107369627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2722(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0675
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1682: real time    2.1685
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2428: real time    2.2642

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2424619E-04  (-0.4311028E-04)
 number of electron     895.9999661 magnetization 
 augmentation part      199.4933970 magnetization 

  free energy =  -0.144111853374E+04  energy without entropy=  -0.144107370029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0639: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.20342-16999.55509-17358.41558  -202.72782  -454.79497   -93.90943
  Hartree  2508.73789  2727.46420  2440.84260  -175.63060  -382.36416  -139.78571
  E(xc)   -3989.63072 -3987.36321 -3986.34271     3.22040     1.19931     0.33955
  Local    2379.74222  1966.82949  2607.79156   376.00700   833.95994   240.55523
  n-local -2658.20025 -2658.20025 -2658.20025     0.00000     0.00000     0.00000
  augment  1409.94897  1409.94897  1409.94897     0.00000     0.00000     0.00000
  Kinetic 10488.33942 10478.14840 10481.95402    -2.16292    -1.23358    -4.34738
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.89735   -38.35897   -38.05287    -1.29393    -3.23347     2.85226
  in kB     -23.36890   -27.24861   -27.03117    -0.91915    -2.29692     2.02612
  external pressure =      -25.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -7.29 kB
  Total+kin.    -4.434     -10.801      -6.633      -3.167      -0.317      -2.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.11853374 eV

  energy  without entropy=    -1441.07370029  energy(sigma->0) =    -1441.10358926
 
 d Force =-0.3541474E+00[-0.493E+00,-0.216E+00]  d Energy =-0.3543972E+00 0.250E-03
 d Force =-0.9921925E+01[-0.121E+02,-0.777E+01]  d Ewald  =-0.9922090E+01 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1368


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.118534  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.719846 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5178: real time    0.6905
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4643.16       4576.36

    ORTHCH:  cpu time    0.2534: real time    0.2535
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3436: real time   15.7495


--------------------------------------- Iteration   2723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0733
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7299: real time    3.7303
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.8943

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3979976E+00  (-0.4069801E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5150107 magnetization 

  free energy =  -0.144072051193E+04  energy without entropy=  -0.144068129343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0709
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6501: real time    3.6504
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8180

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7424611E-02  (-0.8054830E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5161487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.0700  2.0700  2.0001  1.5190  1.3673  1.3673  1.3508  1.2056  0.8152  0.8152
  0.8131  0.8131  0.8407  0.8407  0.7436  0.5770  0.5770  0.4071  0.4071  0.4576
  0.4576  0.4973  0.2766  0.2766  0.4094  0.4094  0.3245  0.3245  0.4144  0.4144
  0.3117  0.3633  0.3633  0.4308  0.3869

  free energy =  -0.144072793654E+04  energy without entropy=  -0.144068867721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0651
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.3690: real time    3.3693
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4984: real time    3.5287

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2630413E-03  (-0.4430295E-03)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5144843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.0774  2.0774  1.9893  1.5276  1.3869  1.3869  1.2945  1.2581  0.8712  0.8712
  0.8027  0.8027  0.9132  0.6278  0.6278  0.6661  0.6661  0.4910  0.4910  0.4174
  0.4174  0.5033  0.5033  0.2673  0.2673  0.5024  0.3917  0.3917  0.3373  0.3373
  0.3041  0.3661  0.3661  0.4198  0.4198  0.3936

  free energy =  -0.144072819958E+04  energy without entropy=  -0.144068886006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2723(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1874: real time    2.1876
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2592: real time    2.2844

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1077450E-04  (-0.4875904E-04)
 number of electron     895.9999859 magnetization 
 augmentation part      199.5144843 magnetization 

  free energy =  -0.144072821036E+04  energy without entropy=  -0.144068883776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0407: real time    0.0423
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.82326-16994.30611-17352.54884  -185.48628  -460.22881   -90.14435
  Hartree  2507.77431  2732.73694  2446.19342  -163.27691  -384.95463  -139.02923
  E(xc)   -3990.11072 -3987.81845 -3986.74042     3.34205     1.07877     0.32296
  Local    2382.48698  1957.13144  2597.92818   346.10061   842.09816   235.82098
  n-local -2658.92484 -2658.92484 -2658.92484     0.00000     0.00000     0.00000
  augment  1409.95974  1409.95974  1409.95974     0.00000     0.00000     0.00000
  Kinetic 10489.35832 10480.47198 10483.38028    -1.88580    -1.36008    -3.56120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.91094   -36.38078   -36.38395    -1.20634    -3.36659     3.40917
  in kB     -22.66820   -25.84338   -25.84564    -0.85693    -2.39148     2.42173
  external pressure =      -24.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -6.20 kB
  Total+kin.    -3.617      -9.662      -5.325      -3.090      -0.493      -1.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.72821036 eV

  energy  without entropy=    -1440.68883776  energy(sigma->0) =    -1440.71508616
 
 d Force =-0.3902392E+00[-0.528E+00,-0.253E+00]  d Energy =-0.3903234E+00 0.842E-04
 d Force =-0.1049540E+02[-0.126E+02,-0.837E+01]  d Ewald  =-0.1049556E+02 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1117


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.728210  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.329523 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5220: real time    0.6228
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36886.08 KBytes
  max/ min on nodes  :       4645.55       4579.17

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.3482: real time   15.6912


--------------------------------------- Iteration   2724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7315: real time    3.7319
       DOS:  cpu time    0.0022: real time    1.7523
    CHARGE:  cpu time    0.0589: real time    0.0603
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8601: real time    5.6409

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4273304E+00  (-0.4210941E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5364298 magnetization 

  free energy =  -0.144030086917E+04  energy without entropy=  -0.144026563406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6952: real time    3.6955
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8254: real time    3.8589

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8144537E-02  (-0.8964777E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5328635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.0529  2.0529  1.9297  1.7124  1.4912  1.4912  1.3398  1.0473  1.0473  1.0506
  1.0506  0.9059  0.9059  0.7336  0.7336  0.7529  0.6051  0.6051  0.4911  0.4911
  0.3950  0.3950  0.5724  0.2569  0.2569  0.4776  0.4776  0.3311  0.3311  0.3952
  0.3952  0.2993  0.3886  0.3886  0.3753  0.3753  0.4063  0.4233

  free energy =  -0.144030901371E+04  energy without entropy=  -0.144027427452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3268: real time    3.3271
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4568: real time    3.4911

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2979241E-03  (-0.5215534E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5350351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1602  2.0219  1.9293  1.7414  1.4913  1.4913  1.3752  1.1710  1.1710  1.0416
  1.0416  0.8905  0.8905  0.7410  0.7410  0.7276  0.5884  0.5884  0.6236  0.4925
  0.4925  0.3968  0.3968  0.4980  0.4980  0.2649  0.2649  0.3380  0.3380  0.2990
  0.3876  0.3876  0.4371  0.4371  0.4450  0.3719  0.3719  0.4017  0.4017

  free energy =  -0.144030931163E+04  energy without entropy=  -0.144027453552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2724(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2716: real time    2.2718
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3350: real time    2.3675

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1031269E-04  (-0.6421865E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5350351 magnetization 

  free energy =  -0.144030932194E+04  energy without entropy=  -0.144027453234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0658: real time    0.0667
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.28432-16988.47845-17347.01841  -168.29553  -464.98064   -86.12835
  Hartree  2506.98986  2738.31549  2451.23407  -150.64106  -387.20083  -137.59024
  E(xc)   -3990.62298 -3988.32221 -3987.16256     3.46654     0.94604     0.32137
  Local    2384.93304  1946.57117  2588.73655   315.91746   849.27841   230.00648
  n-local -2659.79074 -2659.79074 -2659.79074     0.00000     0.00000     0.00000
  augment  1409.92483  1409.92483  1409.92483     0.00000     0.00000     0.00000
  Kinetic 10490.56018 10482.98190 10484.79471    -1.53162    -1.51012    -2.65568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.92161   -34.42948   -34.91304    -1.08421    -3.46714     3.95358
  in kB     -21.96542   -24.45726   -24.80076    -0.77018    -2.46291     2.80846
  external pressure =      -23.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.16 kB
  Total+kin.    -2.786      -8.534      -4.172      -2.956      -0.672      -1.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.30932194 eV

  energy  without entropy=    -1440.27453234  energy(sigma->0) =    -1440.29772541
 
 d Force =-0.4188547E+00[-0.555E+00,-0.283E+00]  d Energy =-0.4188884E+00 0.337E-04
 d Force =-0.1089700E+02[-0.130E+02,-0.880E+01]  d Ewald  =-0.1089712E+02 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1377


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.309322  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.910635 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5271: real time    0.6208
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4646.39       4577.20

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4251: real time   17.5274


--------------------------------------- Iteration   2725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0680
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.7265: real time    3.7271
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0686: real time    0.0687
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8661: real time    3.8945

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4476001E+00  (-0.4311866E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.5583377 magnetization 

  free energy =  -0.143986171151E+04  energy without entropy=  -0.143982999433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0864
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6843: real time    3.6846
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8150: real time    3.8643

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8032157E-02  (-0.8946278E-02)
 number of electron     896.0000015 magnetization 
 augmentation part      199.5564071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.0423  2.0423  2.0125  1.7221  1.7221  1.3342  1.3342  1.1383  1.0028  1.0028
  0.7654  0.7654  0.9004  0.7903  0.6062  0.6062  0.5998  0.5998  0.6071  0.2241
  0.3876  0.3876  0.4345  0.4345  0.2904  0.2904  0.3652  0.3652  0.4699  0.4351
  0.4351  0.3277  0.3687  0.3687  0.3965  0.3750

  free energy =  -0.143986974367E+04  energy without entropy=  -0.143983759407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0829
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5153: real time    3.5157
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6468: real time    3.6929

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2398951E-03  (-0.5951791E-03)
 number of electron     896.0000015 magnetization 
 augmentation part      199.5577226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.0285  2.0285  2.0125  1.7548  1.7548  1.3481  1.3481  1.2484  0.9685  0.9685
  0.7340  0.7340  0.8031  0.8031  0.6895  0.6895  0.6005  0.6005  0.6337  0.4420
  0.4420  0.2178  0.3479  0.3479  0.4877  0.4877  0.2853  0.2853  0.3750  0.3750
  0.4322  0.3412  0.3412  0.3916  0.3916  0.3842  0.3842

  free energy =  -0.143986998357E+04  energy without entropy=  -0.143983811204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2725(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0774
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3440: real time    2.3442
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4168: real time    2.4511

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.5250666E-05  (-0.6660128E-04)
 number of electron     896.0000015 magnetization 
 augmentation part      199.5577226 magnetization 

  free energy =  -0.143986997832E+04  energy without entropy=  -0.143983795916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.44674-16982.18025-17342.01534  -151.17379  -468.98734   -81.91987
  Hartree  2505.93657  2744.36262  2456.56308  -137.98624  -389.15053  -135.69890
  E(xc)   -3991.14278 -3988.85145 -3987.59502     3.59216     0.80559     0.32765
  Local    2387.43356  1935.06774  2579.77977   285.75857   855.52778   223.40855
  n-local -2660.75506 -2660.75506 -2660.75506     0.00000     0.00000     0.00000
  augment  1409.89787  1409.89787  1409.89787     0.00000     0.00000     0.00000
  Kinetic 10491.92770 10485.63868 10486.26720    -1.12271    -1.70625    -1.66326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.78037   -32.45134   -33.48899    -0.93201    -3.51075     4.45417
  in kB     -21.15473   -23.05207   -23.78918    -0.66206    -2.49389     3.16406
  external pressure =      -22.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -4.09 kB
  Total+kin.    -1.836      -7.373      -3.072      -2.770      -0.837      -0.901


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.86997832 eV

  energy  without entropy=    -1439.83795916  energy(sigma->0) =    -1439.85930526
 
 d Force =-0.4391333E+00[-0.573E+00,-0.305E+00]  d Energy =-0.4393436E+00 0.210E-03
 d Force =-0.1113884E+02[-0.132E+02,-0.906E+01]  d Ewald  =-0.1113889E+02 0.535E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.869978  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.471291 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5351: real time    0.6571
    FEWALD:  cpu time    0.0087: real time    0.0099

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4647.09       4578.47

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.6925: real time   16.1042


--------------------------------------- Iteration   2726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0914
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7750: real time    3.7753
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9012: real time    3.9566

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4608548E+00  (-0.4927944E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5831504 magnetization 

  free energy =  -0.143940912872E+04  energy without entropy=  -0.143937720703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0654
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6660: real time    3.6667
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8266

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8936502E-02  (-0.9741176E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5822006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.1622  2.1622  2.0360  1.6867  1.6867  1.3747  1.3747  1.2867  0.9955  0.9955
  0.8339  0.8339  0.7291  0.7291  0.8479  0.7142  0.6676  0.6676  0.5473  0.5473
  0.3881  0.3881  0.4710  0.4710  0.5170  0.5170  0.2292  0.2929  0.2929  0.3894
  0.3894  0.4365  0.3992  0.3992  0.3091  0.3796  0.3796  0.3383  0.3383

  free energy =  -0.143941806522E+04  energy without entropy=  -0.143938599352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0638
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4101: real time    3.4105
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5475: real time    3.5680

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2749176E-03  (-0.5834741E-03)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5813464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.1426  2.1426  1.9658  1.6867  1.3425  1.3425  1.2216  0.9158  0.9158  0.9447
  0.6713  0.6713  0.8235  0.8235  0.6733  0.6733  0.5772  0.5772  0.2041  0.3889
  0.3889  0.4127  0.4127  0.5229  0.4427  0.4427  0.4767  0.3336  0.3336  0.3885
  0.3885  0.3429  0.3429  0.3786  0.3786

  free energy =  -0.143941834014E+04  energy without entropy=  -0.143938651399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2726(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0652
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2868: real time    2.2870
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3539: real time    2.3795

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2768352E-04  (-0.6268850E-04)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5813464 magnetization 

  free energy =  -0.143941836782E+04  energy without entropy=  -0.143938655525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5718: real time    0.5721
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.17742-16975.54212-17337.68553  -134.14329  -472.19863   -77.58179
  Hartree  2505.26403  2750.22626  2461.48968  -125.29853  -390.68592  -133.39630
  E(xc)   -3991.67563 -3989.40280 -3988.03781     3.71375     0.65962     0.35478
  Local    2389.20897  1923.50768  2571.90124   255.61780   860.65860   216.22144
  n-local -2661.78077 -2661.78077 -2661.78077     0.00000     0.00000     0.00000
  augment  1409.87711  1409.87711  1409.87711     0.00000     0.00000     0.00000
  Kinetic 10493.40033 10488.28507 10487.68352    -0.65551    -1.95997    -0.67176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.51486   -30.46104   -32.18404    -0.76578    -3.52630     4.92638
  in kB     -20.25577   -21.63825   -22.86219    -0.54398    -2.50493     3.49949
  external pressure =      -21.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -3.02 kB
  Total+kin.    -0.789      -6.183      -2.080      -2.543      -1.009      -0.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.41836782 eV

  energy  without entropy=    -1439.38655525  energy(sigma->0) =    -1439.40776363
 
 d Force =-0.4511255E+00[-0.584E+00,-0.318E+00]  d Energy =-0.4516105E+00 0.485E-03
 d Force =-0.1123741E+02[-0.133E+02,-0.918E+01]  d Ewald  =-0.1123738E+02-0.303E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.418368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.019680 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5327: real time    0.6031
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4645.55       4576.92

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5697: real time   15.8469


--------------------------------------- Iteration   2727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0642
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8205: real time    3.8208
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9476: real time    3.9744

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4664328E+00  (-0.5228244E-02)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6050363 magnetization 

  free energy =  -0.143895190738E+04  energy without entropy=  -0.143891778642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0702
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6674: real time    3.6677
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8054: real time    3.8320

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1005992E-01  (-0.1072948E-01)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6047522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1701  2.1701  1.9724  1.6721  1.4198  1.4198  1.2119  0.9187  0.9187  0.9939
  0.8390  0.8390  0.6873  0.6873  0.8435  0.5779  0.5779  0.6920  0.6414  0.3305
  0.3305  0.5776  0.4640  0.4640  0.2294  0.4422  0.4422  0.3158  0.3158  0.3978
  0.3978  0.3463  0.3463  0.3907  0.3907  0.4299  0.4299

  free energy =  -0.143896196730E+04  energy without entropy=  -0.143892794942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0639
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3584: real time    3.3588
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4889: real time    3.5170

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3953370E-03  (-0.5767659E-03)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6057159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.1818  2.1818  1.9681  1.7286  1.4119  1.4119  1.1909  0.9334  0.9334  0.9277
  0.9277  0.8903  0.8903  0.7711  0.7711  0.6268  0.6268  0.7752  0.5830  0.4866
  0.4866  0.2092  0.3267  0.3267  0.4769  0.4769  0.3329  0.3329  0.4140  0.4140
  0.3851  0.3851  0.3455  0.3455  0.3934  0.3934  0.4363  0.4363

  free energy =  -0.143896236264E+04  energy without entropy=  -0.143892841798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2727(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0644
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2452: real time    2.2454
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3160: real time    2.3381

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3967682E-04  (-0.6217873E-04)
 number of electron     895.9999700 magnetization 
 augmentation part      199.6057159 magnetization 

  free energy =  -0.143896240232E+04  energy without entropy=  -0.143892837850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.35451-16968.71486-17334.12325  -117.23123  -474.57986   -73.18297
  Hartree  2504.79852  2756.67377  2465.96100  -112.41671  -391.92286  -130.55437
  E(xc)   -3992.20266 -3989.95571 -3988.47032     3.83328     0.50503     0.40030
  Local    2390.28740  1911.21200  2565.25372   225.37160   864.79265   208.35114
  n-local -2662.88461 -2662.88461 -2662.88461     0.00000     0.00000     0.00000
  augment  1409.87351  1409.87351  1409.87351     0.00000     0.00000     0.00000
  Kinetic 10495.03023 10490.94800 10489.14086    -0.15397    -2.28110     0.27728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.08360   -28.47938   -30.88057    -0.59703    -3.48616     5.29138
  in kB     -19.23906   -20.23056   -21.93627    -0.42410    -2.47642     3.75878
  external pressure =      -20.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -1.90 kB
  Total+kin.     0.382      -4.974      -1.115      -2.286      -1.167      -0.006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.96240232 eV

  energy  without entropy=    -1438.92837850  energy(sigma->0) =    -1438.95106104
 
 d Force =-0.4555034E+00[-0.587E+00,-0.324E+00]  d Energy =-0.4559655E+00 0.462E-03
 d Force =-0.1121247E+02[-0.133E+02,-0.916E+01]  d Ewald  =-0.1121237E+02-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1387


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.962402  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.563715 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.6205
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4643.44       4582.41

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5400: real time   15.9296


--------------------------------------- Iteration   2728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0896
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7424: real time    3.7455
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8709: real time    3.9272

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4630902E+00  (-0.4906877E-02)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6323586 magnetization 

  free energy =  -0.143849927240E+04  energy without entropy=  -0.143846109267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0655
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6526: real time    3.6529
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7883: real time    3.8121

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9269525E-02  (-0.9913159E-02)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6286479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  2.0681  2.0266  1.8506  1.8506  1.3919  1.3919  1.2580  0.9499  0.9499  0.7825
  0.7825  0.7805  0.7805  0.8629  0.8299  0.5735  0.5735  0.3493  0.3493  0.4790
  0.4790  0.5468  0.5468  0.3694  0.3694  0.2473  0.4558  0.4558  0.2877  0.3444
  0.3444  0.3179  0.3896  0.3896  0.4378

  free energy =  -0.143850854192E+04  energy without entropy=  -0.143847031877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0641
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3844: real time    3.3847
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5207: real time    3.5425

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3928414E-03  (-0.5198565E-03)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6295292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.1109  2.0078  1.8327  1.8327  1.4131  1.4131  0.9861  0.9861  1.0477  1.0477
  0.8341  0.8341  0.7261  0.7261  0.8484  0.5813  0.5813  0.6762  0.3239  0.3239
  0.4528  0.4528  0.4858  0.4858  0.2424  0.3768  0.3768  0.4630  0.4630  0.2878
  0.3487  0.3487  0.4521  0.4259  0.3610  0.3208

  free energy =  -0.143850893476E+04  energy without entropy=  -0.143847061132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2728(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0632
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1739: real time    2.1741
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2440: real time    2.2653

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3225645E-04  (-0.5271424E-04)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6295292 magnetization 

  free energy =  -0.143850896702E+04  energy without entropy=  -0.143847074582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2074: real time    0.2074
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.87046-16961.85883-17331.37429  -100.46537  -476.11747   -68.79858
  Hartree  2504.49250  2762.54492  2470.39612   -99.67680  -392.66668  -127.32950
  E(xc)   -3992.72454 -3990.50869 -3988.90060     3.94757     0.34458     0.46926
  Local    2390.50200  1899.45891  2559.31412   195.39822   867.67908   200.09443
  n-local -2664.00577 -2664.00577 -2664.00577     0.00000     0.00000     0.00000
  augment  1409.88192  1409.88192  1409.88192     0.00000     0.00000     0.00000
  Kinetic 10496.73943 10493.50077 10490.61191     0.36414    -2.66205     1.13580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.61640   -26.61826   -29.70807    -0.43225    -3.42255     5.57140
  in kB     -18.19682   -18.90850   -21.10337    -0.30705    -2.43124     3.95769
  external pressure =      -19.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -0.84 kB
  Total+kin.     1.581      -3.819      -0.271      -2.007      -1.333       0.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.50896702 eV

  energy  without entropy=    -1438.47074582  energy(sigma->0) =    -1438.49622662
 
 d Force =-0.4528545E+00[-0.584E+00,-0.322E+00]  d Energy =-0.4534353E+00 0.581E-03
 d Force =-0.1108959E+02[-0.131E+02,-0.904E+01]  d Ewald  =-0.1108940E+02-0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.508967  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.110280 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5309: real time    0.5946
    FEWALD:  cpu time    0.0077: real time    0.0096

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4647.09       4579.59

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3723: real time   15.6348


--------------------------------------- Iteration   2729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0656
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7654: real time    3.7659
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8911: real time    3.9204

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4552893E+00  (-0.5484618E-02)
 number of electron     895.9999730 magnetization 
 augmentation part      199.6539407 magnetization 

  free energy =  -0.143805364548E+04  energy without entropy=  -0.143800982411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0655
    SETDIJ:  cpu time    0.0248: real time    0.0255
     EDDAV:  cpu time    3.6737: real time    3.6740
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8332

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1018295E-01  (-0.1089021E-01)
 number of electron     895.9999730 magnetization 
 augmentation part      199.6533721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.2426  1.9063  1.9063  1.8376  1.4316  1.4316  1.0685  1.0685  1.0460  1.0460
  0.8568  0.8568  0.9122  0.6491  0.6491  0.6787  0.6787  0.3584  0.3584  0.6259
  0.4850  0.4850  0.5227  0.5227  0.5086  0.5086  0.2478  0.2478  0.3771  0.3771
  0.4167  0.4167  0.3647  0.3647  0.3182  0.3182  0.4329  0.3713

  free energy =  -0.143806382843E+04  energy without entropy=  -0.143802017911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0620
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3925: real time    3.3928
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5223: real time    3.5502

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4151958E-03  (-0.5738188E-03)
 number of electron     895.9999730 magnetization 
 augmentation part      199.6534394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.2454  1.9202  1.9202  1.8504  1.5463  1.5463  1.1026  1.1026  1.0026  1.0026
  0.8588  0.8588  0.8465  0.6691  0.6691  0.7307  0.7307  0.6226  0.6226  0.2306
  0.2306  0.3562  0.3562  0.5723  0.4826  0.4826  0.4735  0.4735  0.4372  0.4372
  0.3671  0.3671  0.3589  0.3589  0.3251  0.3251  0.3764  0.4358  0.4250

  free energy =  -0.143806424363E+04  energy without entropy=  -0.143802040737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2729(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0694
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2129: real time    2.2139
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2768: real time    2.3115

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4212914E-04  (-0.5962195E-04)
 number of electron     895.9999730 magnetization 
 augmentation part      199.6534394 magnetization 

  free energy =  -0.143806428576E+04  energy without entropy=  -0.143802048168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.63609-16955.13837-17329.43343   -83.87397  -476.82285   -64.50796
  Hartree  2504.73613  2768.18990  2474.02820   -86.80358  -393.08755  -123.77513
  E(xc)   -3993.23066 -3991.04744 -3989.31816     4.05410     0.17464     0.55850
  Local    2389.38940  1888.06905  2554.89850   165.44032   869.52395   191.57659
  n-local -2665.13822 -2665.13822 -2665.13822     0.00000     0.00000     0.00000
  augment  1409.91341  1409.91341  1409.91341     0.00000     0.00000     0.00000
  Kinetic 10498.49434 10495.92305 10492.15282     0.88094    -3.07974     1.87130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.10317   -24.86011   -28.52838    -0.30219    -3.29155     5.72330
  in kB     -17.12189   -17.65958   -20.26537    -0.21466    -2.33818     4.06559
  external pressure =      -18.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      0.22 kB
  Total+kin.     2.811      -2.703       0.550      -1.732      -1.473       0.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.06428576 eV

  energy  without entropy=    -1438.02048168  energy(sigma->0) =    -1438.04968440
 
 d Force =-0.4441410E+00[-0.574E+00,-0.314E+00]  d Energy =-0.4446813E+00 0.540E-03
 d Force =-0.1089582E+02[-0.129E+02,-0.884E+01]  d Ewald  =-0.1089562E+02-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.064286  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.665598 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5184: real time    0.6193
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4646.81       4579.03

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4439: real time   15.7306


--------------------------------------- Iteration   2730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0773
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.8048: real time    3.8051
       DOS:  cpu time    0.0018: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9331: real time    3.9742

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4411003E+00  (-0.5028734E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6790974 magnetization 

  free energy =  -0.143762314335E+04  energy without entropy=  -0.143757333483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6521: real time    3.6524
       DOS:  cpu time    0.0018: real time    0.0073
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8183

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9674135E-02  (-0.1039978E-01)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6771633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7440
  2.2405  1.8745  1.8745  1.6030  1.3964  1.1812  1.1812  1.0017  1.0017  0.8398
  0.8398  0.8787  0.8787  0.5288  0.5288  0.5952  0.5952  0.6557  0.3446  0.3446
  0.5217  0.5217  0.4477  0.4477  0.2983  0.2983  0.2951  0.2951  0.3516  0.3516
  0.4306  0.4306  0.4439  0.4439  0.4297  0.3920

  free energy =  -0.143763281748E+04  energy without entropy=  -0.143758288283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0636
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5754: real time    3.5758
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7067: real time    3.7330

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3766829E-03  (-0.6086478E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6780278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7495
  2.2708  1.8449  1.8449  1.8274  1.5887  1.2489  1.2489  0.9907  0.9907  0.8951
  0.8951  0.8317  0.8317  0.6741  0.5480  0.5480  0.6124  0.6124  0.3326  0.3326
  0.4878  0.4878  0.4543  0.4543  0.2205  0.5377  0.3149  0.3149  0.2825  0.4316
  0.4316  0.3565  0.3565  0.4280  0.4280  0.3870  0.3870

  free energy =  -0.143763319417E+04  energy without entropy=  -0.143758341956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2730(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0636
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2167: real time    2.2169
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2890: real time    2.3087

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1061096E-04  (-0.6904137E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.6780278 magnetization 

  free energy =  -0.143763320478E+04  energy without entropy=  -0.143758337487E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.58852-16948.71011-17328.25378   -67.48185  -476.73070   -60.39673
  Hartree  2505.50776  2774.02006  2477.28904   -74.09651  -393.26827  -120.04507
  E(xc)   -3993.72045 -3991.56586 -3989.72158     4.15061    -0.00239     0.66979
  Local    2386.96857  1876.86745  2551.58575   135.87067   870.42112   183.06043
  n-local -2666.26611 -2666.26611 -2666.26611     0.00000     0.00000     0.00000
  augment  1409.95890  1409.95890  1409.95890     0.00000     0.00000     0.00000
  Kinetic 10500.23254 10498.12341 10493.71010     1.38725    -3.51408     2.46433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.53879   -23.20373   -27.32916    -0.16982    -3.09432     5.75276
  in kB     -16.01061   -16.48296   -19.41349    -0.12064    -2.19808     4.08652
  external pressure =      -17.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      1.27 kB
  Total+kin.     4.072      -1.622       1.356      -1.441      -1.586       1.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.63320478 eV

  energy  without entropy=    -1437.58337487  energy(sigma->0) =    -1437.61659481
 
 d Force =-0.4306524E+00[-0.561E+00,-0.301E+00]  d Energy =-0.4310810E+00 0.429E-03
 d Force =-0.1065567E+02[-0.127E+02,-0.859E+01]  d Ewald  =-0.1065549E+02-0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.633205  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.234517 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5323: real time    0.6203
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4640.77       4574.67

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6588: real time   15.9497


--------------------------------------- Iteration   2731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7790: real time    3.7793
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9075: real time    3.9303

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4246772E+00  (-0.5067645E-02)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7037403 magnetization 

  free energy =  -0.143720851702E+04  energy without entropy=  -0.143715237036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0857
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.6194: real time    3.6197
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7661: real time    3.8012

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1036962E-01  (-0.1104119E-01)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7011806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7478
  2.2748  1.9422  1.8406  1.8406  1.5781  1.3340  1.3340  1.0096  1.0096  0.9172
  0.9172  0.8386  0.8386  0.7605  0.7605  0.5443  0.5443  0.3456  0.3456  0.5096
  0.5096  0.5684  0.5684  0.4505  0.4505  0.2651  0.2651  0.4088  0.4088  0.3003
  0.3003  0.3607  0.3607  0.3276  0.4540  0.4540  0.4348  0.3952  0.3952

  free energy =  -0.143721888664E+04  energy without entropy=  -0.143716272504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0794
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4130: real time    3.4133
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5484: real time    3.5868

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4066557E-03  (-0.5858131E-03)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7009372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  2.2556  2.0337  1.8304  1.8304  1.3041  1.3041  1.1091  0.9647  0.9647  0.9221
  0.7887  0.7887  0.7542  0.7542  0.5168  0.5168  0.6405  0.3555  0.3555  0.5547
  0.5547  0.4159  0.4159  0.2998  0.2998  0.2678  0.3430  0.3430  0.3730  0.3730
  0.3458  0.4290  0.4290  0.4043  0.4043

  free energy =  -0.143721929329E+04  energy without entropy=  -0.143716322794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2731(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0761
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2598: real time    2.2600
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3418: real time    2.3633

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3301263E-04  (-0.6968006E-04)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7009372 magnetization 

  free energy =  -0.143721932630E+04  energy without entropy=  -0.143716336342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.69099-16942.71566-17327.75357   -51.30837  -475.90061   -56.55381
  Hartree  2506.72307  2779.01296  2480.33063   -61.76194  -393.03511  -116.16483
  E(xc)   -3994.19044 -3992.06253 -3990.11854     4.23785    -0.18874     0.80208
  Local    2383.19003  1866.94539  2549.03466   106.94666   870.16803   174.66256
  n-local -2667.43082 -2667.43082 -2667.43082     0.00000     0.00000     0.00000
  augment  1410.00229  1410.00229  1410.00229     0.00000     0.00000     0.00000
  Kinetic 10501.93778 10500.08840 10495.35391     1.86573    -3.93431     2.89595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.09056   -21.79144   -26.21292    -0.02008    -2.89073     5.64195
  in kB     -14.98185   -15.47973   -18.62056    -0.01426    -2.05345     4.00781
  external pressure =      -16.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      2.21 kB
  Total+kin.     5.241      -0.674       2.075      -1.129      -1.709       1.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.21932630 eV

  energy  without entropy=    -1437.16336342  energy(sigma->0) =    -1437.20067201
 
 d Force =-0.4137099E+00[-0.544E+00,-0.284E+00]  d Energy =-0.4138785E+00 0.169E-03
 d Force =-0.1039148E+02[-0.125E+02,-0.831E+01]  d Ewald  =-0.1039140E+02-0.740E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.219326  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.820639 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5416: real time    0.6052
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4639.08       4574.67

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5077: real time   15.7810


--------------------------------------- Iteration   2732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1018
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7674: real time    3.7677
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8982: real time    3.9601

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4056964E+00  (-0.5013148E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7261616 magnetization 

  free energy =  -0.143681359689E+04  energy without entropy=  -0.143675224998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6203: real time    3.6207
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7499: real time    3.7854

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1072131E-01  (-0.1136542E-01)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7226309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  2.2967  2.1433  1.7827  1.7827  1.4868  1.4868  1.3083  0.9805  0.9805  0.8051
  0.8051  0.8877  0.7758  0.7758  0.3730  0.3730  0.5062  0.5062  0.6527  0.5565
  0.5565  0.3724  0.3724  0.4316  0.4316  0.5307  0.5307  0.3192  0.3192  0.2777
  0.3600  0.3600  0.3408  0.3908  0.3908  0.4394  0.4115

  free energy =  -0.143682431820E+04  energy without entropy=  -0.143676297858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0830
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4157: real time    3.4161
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5545: real time    3.5922

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4386909E-03  (-0.6298388E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7239248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.3211  2.1464  1.8227  1.8227  1.4805  1.4805  1.2613  1.0049  1.0049  0.7971
  0.7971  0.8944  0.7803  0.7803  0.6514  0.6514  0.3639  0.3639  0.5050  0.5050
  0.6080  0.6080  0.3937  0.3937  0.5104  0.5104  0.4236  0.4236  0.3139  0.3139
  0.2776  0.3541  0.3541  0.3394  0.3930  0.3930  0.4184  0.4033

  free energy =  -0.143682475690E+04  energy without entropy=  -0.143676344133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2732(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0695
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3128: real time    2.3130
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3760: real time    2.4101

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3125254E-04  (-0.7610168E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.7239248 magnetization 

  free energy =  -0.143682478815E+04  energy without entropy=  -0.143676342822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0372
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.93797-16937.27998-17327.82237   -35.36524  -474.41276   -53.06904
  Hartree  2508.35469  2783.80025  2482.93657   -49.42812  -392.58530  -112.04954
  E(xc)   -3994.63093 -3992.53165 -3990.49559     4.30560    -0.38559     0.94522
  Local    2378.09201  1857.78749  2547.39051    78.26750   869.06096   166.32361
  n-local -2668.57882 -2668.57882 -2668.57882     0.00000     0.00000     0.00000
  augment  1410.05164  1410.05164  1410.05164     0.00000     0.00000     0.00000
  Kinetic 10503.60044 10501.84282 10497.08628     2.34929    -4.31128     3.19733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.68042   -20.53973   -25.06326     0.12903    -2.63398     5.34757
  in kB     -13.98015   -14.59057   -17.80389     0.09166    -1.87107     3.79869
  external pressure =      -15.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      3.12 kB
  Total+kin.     6.371       0.200       2.793      -0.815      -1.806       1.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.82478815 eV

  energy  without entropy=    -1436.76342822  energy(sigma->0) =    -1436.80433484
 
 d Force =-0.3944420E+00[-0.525E+00,-0.264E+00]  d Energy =-0.3945382E+00 0.961E-04
 d Force =-0.1011960E+02[-0.122E+02,-0.802E+01]  d Ewald  =-0.1011966E+02 0.579E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.824788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.426101 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5424: real time    0.6552
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4644.42       4574.39

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5371: real time   15.9618


--------------------------------------- Iteration   2733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0912
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7400: real time    3.7403
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8697: real time    3.9216

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3854112E+00  (-0.5054656E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7498105 magnetization 

  free energy =  -0.143643934572E+04  energy without entropy=  -0.143637367294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0810
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6491: real time    3.6494
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8267

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1102080E-01  (-0.1172298E-01)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7455760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.3282  2.1243  2.1243  1.6320  1.6320  1.4538  1.0360  0.9517  0.9517  0.8906
  0.8906  0.7741  0.7741  0.6677  0.6677  0.6174  0.6174  0.4978  0.4978  0.3683
  0.3683  0.2158  0.4413  0.4413  0.3974  0.3974  0.3521  0.3521  0.4576  0.3401
  0.3401  0.3294  0.3294  0.3998  0.3998

  free energy =  -0.143645036652E+04  energy without entropy=  -0.143638499963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0845
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4353: real time    3.4357
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5664: real time    3.6158

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4139154E-03  (-0.6398244E-03)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7461008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.3295  2.1407  2.1080  1.6146  1.6146  1.5262  1.0553  1.0553  1.0532  0.8663
  0.8663  0.7197  0.7197  0.4905  0.4905  0.6838  0.6484  0.6484  0.3763  0.3763
  0.2004  0.5130  0.5130  0.5463  0.5463  0.3418  0.3418  0.3872  0.3872  0.4748
  0.3542  0.3542  0.3134  0.3230  0.4079  0.4079

  free energy =  -0.143645078043E+04  energy without entropy=  -0.143638525813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2733(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3430: real time    2.3432
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4069: real time    2.4389

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2965405E-04  (-0.7272277E-04)
 number of electron     895.9999789 magnetization 
 augmentation part      199.7461008 magnetization 

  free energy =  -0.143645081009E+04  energy without entropy=  -0.143638533769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.35652-16932.50015-17328.33315   -19.65597  -472.36414   -50.02976
  Hartree  2510.33455  2788.07115  2485.37788   -37.32663  -391.77815  -107.89521
  E(xc)   -3995.04197 -3992.97063 -3990.86050     4.35261    -0.58949     1.09984
  Local    2371.73121  1849.78798  2546.23760    50.08291   866.99543   158.34459
  n-local -2669.75246 -2669.75246 -2669.75246     0.00000     0.00000     0.00000
  augment  1410.08984  1410.08984  1410.08984     0.00000     0.00000     0.00000
  Kinetic 10505.17708 10503.33145 10498.88218     2.82337    -4.63412     3.36624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.44975   -19.57430   -23.99009     0.27628    -2.37047     4.88570
  in kB     -13.10593   -13.90476   -17.04155     0.19626    -1.68388     3.47060
  external pressure =      -14.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      3.90 kB
  Total+kin.     7.358       0.910       3.433      -0.508      -1.904       1.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45081009 eV

  energy  without entropy=    -1436.38533769  energy(sigma->0) =    -1436.42898596
 
 d Force =-0.3738327E+00[-0.505E+00,-0.243E+00]  d Energy =-0.3739781E+00 0.145E-03
 d Force =-0.9850053E+01[-0.120E+02,-0.774E+01]  d Ewald  =-0.9850312E+01 0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.450810  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.052123 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5386: real time    0.6006
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4642.73       4571.02

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5819: real time   15.9007


--------------------------------------- Iteration   2734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7490: real time    3.7493
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8789: real time    3.9065

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3629954E+00  (-0.4797409E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.7689541 magnetization 

  free energy =  -0.143608778500E+04  energy without entropy=  -0.143601987036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0733
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6638: real time    3.6644
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8033: real time    3.8326

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1029791E-01  (-0.1092772E-01)
 number of electron     895.9999661 magnetization 
 augmentation part      199.7639583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.2469  2.2469  1.9637  1.9637  1.5854  1.5854  1.1544  1.1544  0.8834  0.8834
  0.9677  0.9677  0.7547  0.7547  0.6318  0.6318  0.6567  0.6368  0.6368  0.4987
  0.4987  0.4032  0.4032  0.2086  0.2490  0.3297  0.3297  0.4137  0.4137  0.4380
  0.4380  0.4388  0.4388  0.3474  0.3474  0.3620  0.3885  0.3777

  free energy =  -0.143609808290E+04  energy without entropy=  -0.143603012982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0670
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3631: real time    3.3633
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4948: real time    3.5261

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4465910E-03  (-0.5699434E-03)
 number of electron     895.9999661 magnetization 
 augmentation part      199.7658750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.2489  2.2489  1.9931  1.9931  1.5550  1.5550  1.1843  1.1843  0.9400  0.9400
  0.9989  0.9341  0.8451  0.8451  0.7353  0.6347  0.6347  0.4661  0.4661  0.5346
  0.5346  0.6154  0.2169  0.3869  0.3869  0.2532  0.3209  0.3209  0.5258  0.5258
  0.3926  0.3926  0.3398  0.3398  0.3450  0.4515  0.4152  0.4152  0.4055

  free energy =  -0.143609852949E+04  energy without entropy=  -0.143603053333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2734(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3028: real time    2.3030
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3664: real time    2.4007

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3225428E-04  (-0.6323327E-04)
 number of electron     895.9999661 magnetization 
 augmentation part      199.7658750 magnetization 

  free energy =  -0.143609856175E+04  energy without entropy=  -0.143603055064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.00723-16928.44682-17329.15304    -4.17547  -469.86303   -47.51915
  Hartree  2513.24300  2791.92237  2487.57177   -25.73526  -390.91181  -103.75304
  E(xc)   -3995.41740 -3993.37701 -3991.20970     4.37618    -0.80318     1.26017
  Local    2363.61189  1842.98802  2545.54515    22.75845   864.38410   150.82559
  n-local -2670.93106 -2670.93106 -2670.93106     0.00000     0.00000     0.00000
  augment  1410.09109  1410.09109  1410.09109     0.00000     0.00000     0.00000
  Kinetic 10506.65272 10504.56779 10500.72289     3.27836    -4.87324     3.43214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.38848   -18.81710   -22.99439     0.50226    -2.06716     4.24570
  in kB     -12.35205   -13.36688   -16.33425     0.35678    -1.46843     3.01597
  external pressure =      -14.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.57 kB
  Total+kin.     8.206       1.510       3.999      -0.159      -1.975       1.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09856175 eV

  energy  without entropy=    -1436.03055064  energy(sigma->0) =    -1436.07589138
 
 d Force =-0.3520027E+00[-0.483E+00,-0.221E+00]  d Energy =-0.3522483E+00 0.246E-03
 d Force =-0.9582623E+01[-0.117E+02,-0.745E+01]  d Ewald  =-0.9583103E+01 0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1178


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.098562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.699874 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5376: real time    0.6416
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4643.58       4573.55

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5011: real time   15.8165


--------------------------------------- Iteration   2735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7588: real time    3.7592
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8889: real time    3.9190

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3405918E+00  (-0.5292977E-02)
 number of electron     895.9999638 magnetization 
 augmentation part      199.7878043 magnetization 

  free energy =  -0.143575793765E+04  energy without entropy=  -0.143568922803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0858
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6184: real time    3.6191
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7580: real time    3.7987

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1043177E-01  (-0.1105898E-01)
 number of electron     895.9999639 magnetization 
 augmentation part      199.7823410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1930  2.1930  1.9975  1.9975  1.5505  1.3344  1.3344  1.1447  1.1447  1.0416
  1.0416  0.8862  0.7222  0.7222  0.5094  0.5094  0.5865  0.5865  0.3722  0.3722
  0.5721  0.2117  0.4881  0.4881  0.2748  0.2748  0.4496  0.4496  0.3143  0.3645
  0.3645  0.3663  0.3663  0.4060  0.4205  0.4456

  free energy =  -0.143576836942E+04  energy without entropy=  -0.143569915024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0755
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.4538: real time    3.4541
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5952: real time    3.6243

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3742574E-03  (-0.6128390E-03)
 number of electron     895.9999638 magnetization 
 augmentation part      199.7846271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.2269  2.2269  2.0029  2.0029  1.5493  1.3347  1.3347  1.1944  1.1944  1.0299
  1.0299  0.8432  0.8432  0.8502  0.4921  0.4921  0.1920  0.5979  0.5979  0.5393
  0.5393  0.2699  0.2699  0.3577  0.3577  0.4633  0.4633  0.4738  0.4738  0.3087
  0.3654  0.3654  0.3812  0.3812  0.4066  0.4066  0.4395

  free energy =  -0.143576874368E+04  energy without entropy=  -0.143570003227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2735(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0724
    SETDIJ:  cpu time    0.0256: real time    0.0273
     EDDAV:  cpu time    2.3882: real time    2.3885
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4518: real time    2.4904

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3239511E-05  (-0.7511541E-04)
 number of electron     895.9999638 magnetization 
 augmentation part      199.7846271 magnetization 

  free energy =  -0.143576874692E+04  energy without entropy=  -0.143569980858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.98037-16925.16116-17330.15090    11.08818  -467.02244   -45.61352
  Hartree  2516.67891  2795.05333  2489.45712   -14.51791  -389.61641   -99.78198
  E(xc)   -3995.74690 -3993.74387 -3991.53345     4.37047    -1.01923     1.42076
  Local    2354.13776  1837.64436  2545.14980    -3.86034   860.93133   144.01259
  n-local -2672.10184 -2672.10184 -2672.10184     0.00000     0.00000     0.00000
  augment  1410.08748  1410.08748  1410.08748     0.00000     0.00000     0.00000
  Kinetic 10508.05571 10505.58538 10502.62948     3.72208    -5.06912     3.41702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.50073   -18.26781   -22.09379     0.80249    -1.79586     3.45487
  in kB     -11.72143   -12.97669   -15.69450     0.57005    -1.27570     2.45419
  external pressure =      -13.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.13 kB
  Total+kin.     8.911       1.999       4.481       0.222      -2.065       1.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76874692 eV

  energy  without entropy=    -1435.69980858  energy(sigma->0) =    -1435.74576747
 
 d Force =-0.3290688E+00[-0.460E+00,-0.198E+00]  d Energy =-0.3298148E+00 0.746E-03
 d Force =-0.9313779E+01[-0.115E+02,-0.717E+01]  d Ewald  =-0.9314517E+01 0.738E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.768747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.370059 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5455: real time    0.6157
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4645.55       4572.56

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6743: real time   15.9677


--------------------------------------- Iteration   2736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7964: real time    3.7969
       DOS:  cpu time    0.0020: real time    0.0047
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    3.9606

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3172774E+00  (-0.5687092E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.8039351 magnetization 

  free energy =  -0.143545146630E+04  energy without entropy=  -0.143538211456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0749
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6296: real time    3.6299
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.7997

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1049254E-01  (-0.1125786E-01)
 number of electron     895.9999778 magnetization 
 augmentation part      199.8011309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.2144  2.1615  2.1615  1.7562  1.7562  1.5593  1.3459  1.3459  1.0997  1.0208
  1.0208  0.9540  0.9540  0.8972  0.7332  0.1747  0.4689  0.4689  0.3854  0.3854
  0.5073  0.5073  0.5944  0.2884  0.2884  0.2570  0.5106  0.5106  0.4806  0.4806
  0.3690  0.3690  0.3626  0.3626  0.4914  0.4772  0.4327  0.4327  0.3892

  free energy =  -0.143546195884E+04  energy without entropy=  -0.143539319464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0741
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4652: real time    3.4655
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5984: real time    3.6340

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4697695E-03  (-0.6017465E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.8018924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.1496  2.1496  2.1301  1.7857  1.4387  1.4387  1.3024  1.3024  1.0043  1.0043
  0.9135  0.9135  0.7884  0.7884  0.6041  0.6041  0.1615  0.4669  0.4669  0.3813
  0.3813  0.5599  0.5599  0.5829  0.2542  0.3048  0.3048  0.3584  0.3584  0.3529
  0.3529  0.4594  0.4160  0.4160  0.3990

  free energy =  -0.143546242861E+04  energy without entropy=  -0.143539368820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2736(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0676
    SETDIJ:  cpu time    0.0255: real time    0.0262
     EDDAV:  cpu time    2.4172: real time    2.4175
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4897: real time    2.5135

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1351444E-04  (-0.8897136E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.8018924 magnetization 

  free energy =  -0.143546244212E+04  energy without entropy=  -0.143539382968E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.39552-16922.65775-17331.20426    26.15121  -463.95307   -44.38007
  Hartree  2520.44857  2797.16720  2491.38025    -3.87372  -388.37729   -95.91039
  E(xc)   -3996.01968 -3994.07233 -3991.82604     4.34057    -1.23485     1.57648
  Local    2343.71880  1834.08632  2544.72707   -29.54782   857.22061   137.91806
  n-local -2673.24852 -2673.24852 -2673.24852     0.00000     0.00000     0.00000
  augment  1410.10056  1410.10056  1410.10056     0.00000     0.00000     0.00000
  Kinetic 10509.31315 10506.38386 10504.48246     4.12643    -5.22658     3.36147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.71412   -17.87214   -21.21995     1.19667    -1.57118     2.56556
  in kB     -11.16265   -12.69562   -15.07376     0.85006    -1.11610     1.82246
  external pressure =      -12.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      5.62 kB
  Total+kin.     9.523       2.413       4.932       0.643      -2.179       0.763


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46244212 eV

  energy  without entropy=    -1435.39382968  energy(sigma->0) =    -1435.43957131
 
 d Force =-0.3054140E+00[-0.437E+00,-0.174E+00]  d Energy =-0.3063048E+00 0.891E-03
 d Force =-0.9033666E+01[-0.112E+02,-0.688E+01]  d Ewald  =-0.9034632E+01 0.966E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.462442  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.063755 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5544: real time    0.6078
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4643.16       4574.81

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7537: real time   16.0122


--------------------------------------- Iteration   2737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0682
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8283: real time    3.8286
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9580: real time    3.9865

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2917561E+00  (-0.5184832E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.8216718 magnetization 

  free energy =  -0.143517067251E+04  energy without entropy=  -0.143510291126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0893
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6169: real time    3.6173
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.8005

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1000580E-01  (-0.1086987E-01)
 number of electron     895.9999963 magnetization 
 augmentation part      199.8173813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2377  2.0772  2.0772  1.6795  1.5023  1.5023  1.2799  1.2799  1.0662  1.0662
  0.9051  0.9051  0.7880  0.7880  0.7386  0.7386  0.1771  0.3756  0.3756  0.4764
  0.4764  0.5486  0.5486  0.5745  0.5068  0.5068  0.2651  0.3043  0.3043  0.3696
  0.3696  0.3275  0.4360  0.4360  0.4078  0.4078  0.3817

  free energy =  -0.143518067831E+04  energy without entropy=  -0.143511307084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0710
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4355: real time    3.4358
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5772: real time    3.6014

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4202327E-03  (-0.5658590E-03)
 number of electron     895.9999963 magnetization 
 augmentation part      199.8185339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.2268  2.1240  2.1240  1.6620  1.6620  1.2911  1.2911  1.1819  1.1819  0.9864
  0.9864  0.9773  0.8065  0.8065  0.7701  0.7701  0.5579  0.5579  0.4809  0.4809
  0.3674  0.3674  0.1793  0.5249  0.5249  0.2262  0.5355  0.3572  0.3572  0.3089
  0.3089  0.3463  0.3528  0.4161  0.4161  0.4527  0.4527  0.4058

  free energy =  -0.143518109854E+04  energy without entropy=  -0.143511324978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2737(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0681
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1805: real time    2.1808
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2520: real time    2.2772

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2600875E-04  (-0.5421883E-04)
 number of electron     895.9999963 magnetization 
 augmentation part      199.8185339 magnetization 

  free energy =  -0.143518112455E+04  energy without entropy=  -0.143511327712E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.40049-16920.92845-17332.20486    41.02932  -460.75736   -43.87765
  Hartree  2524.51563  2799.19343  2493.88203     6.22647  -386.91688   -92.28881
  E(xc)   -3996.21911 -3994.34614 -3992.07344     4.28368    -1.44909     1.72485
  Local    2332.63746  1831.47290  2543.66459   -54.28424   853.10723   132.73033
  n-local -2674.33744 -2674.33744 -2674.33744     0.00000     0.00000     0.00000
  augment  1410.13561  1410.13561  1410.13561     0.00000     0.00000     0.00000
  Kinetic 10510.43588 10506.99171 10506.28397     4.46422    -5.35085     3.26741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.86395   -17.44986   -20.28102     1.71945    -1.36695     1.55612
  in kB     -10.55873   -12.39565   -14.40679     1.22142    -0.97103     1.10540
  external pressure =      -12.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      6.15 kB
  Total+kin.    10.157       2.877       5.423       1.124      -2.293       0.404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18112455 eV

  energy  without entropy=    -1435.11327712  energy(sigma->0) =    -1435.15850874
 
 d Force =-0.2804721E+00[-0.412E+00,-0.149E+00]  d Energy =-0.2813176E+00 0.845E-03
 d Force =-0.8722411E+01[-0.109E+02,-0.657E+01]  d Ewald  =-0.8723553E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1323


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.181125  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.782437 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5337: real time    0.6621
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4639.08       4576.36

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4978: real time   15.8800


--------------------------------------- Iteration   2738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0673
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7790: real time    3.7793
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9097: real time    3.9367

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2660437E+00  (-0.6260026E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8358334 magnetization 

  free energy =  -0.143491505480E+04  energy without entropy=  -0.143484799382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0761
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6194: real time    3.6197
       DOS:  cpu time    0.0019: real time    1.8598
    CHARGE:  cpu time    0.0580: real time    0.0609
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7487: real time    5.6500

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1153148E-01  (-0.1220645E-01)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8314341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  2.1091  2.1091  1.9650  1.6133  1.2611  1.2611  1.1924  1.0782  1.0782  0.7136
  0.7136  0.8829  0.8091  0.8091  0.1616  0.6680  0.6680  0.6700  0.5104  0.5104
  0.2420  0.3432  0.3432  0.4824  0.4824  0.3212  0.3212  0.4305  0.4305  0.3924
  0.3924  0.4678  0.4678  0.3971  0.4347

  free energy =  -0.143492658628E+04  energy without entropy=  -0.143485978715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.2188
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4393: real time    3.4395
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6180: real time    3.7520

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4585121E-03  (-0.6563500E-03)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8317331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  2.1070  2.1070  1.9078  1.7406  1.2919  1.2919  1.2195  1.0978  1.0978  0.7641
  0.7641  0.8223  0.8223  0.7951  0.7951  0.1673  0.6611  0.6366  0.5351  0.5351
  0.4770  0.4770  0.2380  0.4141  0.4141  0.3561  0.3561  0.4529  0.4529  0.3236
  0.3236  0.4424  0.4424  0.3819  0.3819  0.3959

  free energy =  -0.143492704480E+04  energy without entropy=  -0.143485997050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2738(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0732
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3541: real time    2.3544
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4289: real time    2.4554

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2753720E-04  (-0.7483386E-04)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8317331 magnetization 

  free energy =  -0.143492707233E+04  energy without entropy=  -0.143486012065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5558: real time    0.5562
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.16616-16919.94242-17333.05977    55.73408  -457.52209   -44.15440
  Hartree  2529.48027  2799.92569  2495.86483    15.71900  -385.49119   -88.72592
  E(xc)   -3996.35243 -3994.57095 -3992.28132     4.20099    -1.65601     1.86265
  Local    2320.24738  1830.80666  2542.81476   -77.97875   848.88745   128.36146
  n-local -2675.33815 -2675.33815 -2675.33815     0.00000     0.00000     0.00000
  augment  1410.19243  1410.19243  1410.19243     0.00000     0.00000     0.00000
  Kinetic 10511.39969 10507.39359 10507.96312     4.70838    -5.46568     3.15777
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.16845   -17.16462   -19.47558     2.38370    -1.24752     0.50156
  in kB     -10.06468   -12.19303   -13.83464     1.69328    -0.88618     0.35629
  external pressure =      -12.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      6.58 kB
  Total+kin.    10.657       3.271       5.816       1.671      -2.450       0.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92707233 eV

  energy  without entropy=    -1434.86012065  energy(sigma->0) =    -1434.90475511
 
 d Force =-0.2535233E+00[-0.385E+00,-0.122E+00]  d Energy =-0.2540522E+00 0.529E-03
 d Force =-0.8364042E+01[-0.105E+02,-0.621E+01]  d Ewald  =-0.8365301E+01 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0550

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.927072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.528385 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5310: real time    0.6756
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4638.94       4577.48

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6521: real time   19.6420


--------------------------------------- Iteration   2739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0745
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7635: real time    3.7638
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8913: real time    3.9268

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2339159E+00  (-0.5427672E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8474236 magnetization 

  free energy =  -0.143469312885E+04  energy without entropy=  -0.143462653255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.6388: real time    3.6391
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.8032

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9872547E-02  (-0.1062172E-01)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8443244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.1878  2.0272  2.0272  1.5881  1.3560  1.3560  1.2194  1.2194  1.1752  0.9311
  0.9311  0.7879  0.7879  0.7728  0.6843  0.6843  0.5295  0.5295  0.6410  0.6410
  0.5358  0.5358  0.1811  0.4672  0.4672  0.3441  0.3441  0.3043  0.3043  0.2966
  0.3681  0.3681  0.4507  0.4507  0.3774  0.3774  0.4136  0.4136

  free energy =  -0.143470300140E+04  energy without entropy=  -0.143463650364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0657
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4696: real time    3.4700
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6087: real time    3.6309

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3647926E-03  (-0.6103782E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8433508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.2751  2.0103  2.0103  1.5697  1.3856  1.3856  1.2235  1.2235  1.1767  1.0061
  1.0061  0.7925  0.7925  0.6393  0.6393  0.7825  0.7825  0.7349  0.4758  0.4758
  0.5873  0.5873  0.1983  0.3768  0.3768  0.4718  0.4718  0.3040  0.3040  0.3014
  0.3538  0.3538  0.4554  0.4554  0.4579  0.3747  0.3747  0.3710  0.4115

  free energy =  -0.143470336619E+04  energy without entropy=  -0.143463682778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2739(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3393: real time    2.3396
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4125: real time    2.4383

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2411561E-04  (-0.7640120E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8433508 magnetization 

  free energy =  -0.143470334208E+04  energy without entropy=  -0.143463672803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.87834-16919.65244-17333.69353    70.26838  -454.31771   -45.24798
  Hartree  2534.43230  2799.92245  2498.07269    24.79576  -383.81212   -85.52217
  E(xc)   -3996.41897 -3994.75172 -3992.45267     4.09627    -1.85435     1.98511
  Local    2307.70309  1831.48935  2541.36387  -100.83292   844.32252   125.13709
  n-local -2676.20230 -2676.20230 -2676.20230     0.00000     0.00000     0.00000
  augment  1410.23141  1410.23141  1410.23141     0.00000     0.00000     0.00000
  Kinetic 10512.20520 10507.60093 10509.46738     4.84597    -5.54409     3.05334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.55908   -16.99379   -18.84462     3.17346    -1.20574    -0.59460
  in kB      -9.63180   -12.07168   -13.38643     2.25429    -0.85651    -0.42238
  external pressure =      -11.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      6.92 kB
  Total+kin.    11.072       3.608       6.086       2.270      -2.641      -0.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.70334208 eV

  energy  without entropy=    -1434.63672803  energy(sigma->0) =    -1434.68113740
 
 d Force =-0.2234425E+00[-0.354E+00,-0.930E-01]  d Energy =-0.2237303E+00 0.288E-03
 d Force =-0.7942470E+01[-0.101E+02,-0.580E+01]  d Ewald  =-0.7943778E+01 0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.703342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.304655 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5382: real time    0.6164
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4634.72       4578.47

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6702: real time   15.9412


--------------------------------------- Iteration   2740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0667
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7622: real time    3.7626
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9176

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2005625E+00  (-0.5690567E-02)
 number of electron     896.0000035 magnetization 
 augmentation part      199.8535214 magnetization 

  free energy =  -0.143450280372E+04  energy without entropy=  -0.143443608854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6103: real time    3.6106
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7391: real time    3.7725

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9984299E-02  (-0.1076945E-01)
 number of electron     896.0000035 magnetization 
 augmentation part      199.8481044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1498  2.1498  1.8563  1.6735  1.5552  1.5552  1.2645  1.2645  1.0380  0.9148
  0.9148  0.6679  0.6679  0.5821  0.5821  0.7187  0.5542  0.5542  0.5762  0.5762
  0.4187  0.4187  0.4630  0.4630  0.3364  0.3364  0.2858  0.4240  0.4240  0.3101
  0.4295  0.3430  0.3430  0.4018  0.3754  0.3754

  free energy =  -0.143451278802E+04  energy without entropy=  -0.143444603826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0785
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6211: real time    3.6214
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7623: real time    3.7927

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3092363E-03  (-0.6811707E-03)
 number of electron     896.0000035 magnetization 
 augmentation part      199.8503282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1745  2.1745  1.8762  1.6838  1.6838  1.5091  1.2555  1.2555  1.1170  0.9054
  0.9054  0.7302  0.7302  0.6831  0.6831  0.7063  0.6000  0.3905  0.3905  0.5471
  0.5471  0.4771  0.4771  0.4781  0.4781  0.3479  0.3479  0.4462  0.4462  0.4165
  0.4165  0.4037  0.3102  0.3102  0.2958  0.3105  0.3455

  free energy =  -0.143451309725E+04  energy without entropy=  -0.143444667626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2740(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0972
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.6101: real time    2.6104
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    2.7544: real time    2.8019

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1366083E-04  (-0.1042939E-03)
 number of electron     896.0000035 magnetization 
 augmentation part      199.8491688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2219  2.2219  1.8981  1.8981  1.6254  1.4905  1.2694  1.2694  1.2635  0.8797
  0.8797  0.8292  0.8292  0.6791  0.6791  0.7375  0.4084  0.4084  0.4961  0.4961
  0.5664  0.5664  0.5670  0.4923  0.4923  0.3574  0.3574  0.2562  0.4417  0.4417
  0.4216  0.4216  0.4218  0.2889  0.3044  0.3243  0.3535  0.3535

  free energy =  -0.143451308359E+04  energy without entropy=  -0.143444660585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2740(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0254
     EDDAV:  cpu time    1.9909: real time    1.9911
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0529: real time    2.0883

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.5052268E-04  (-0.3011262E-04)
 number of electron     896.0000035 magnetization 
 augmentation part      199.8491688 magnetization 

  free energy =  -0.143451303307E+04  energy without entropy=  -0.143444659009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.73575-16919.99864-17334.04267    84.62222  -451.19422   -47.18671
  Hartree  2539.21277  2800.10935  2500.52830    32.99958  -382.37293   -82.97246
  E(xc)   -3996.43579 -3994.90301 -3992.60354     3.96977    -2.03547     2.08614
  Local    2295.28758  1832.39176  2539.18846  -122.42202   840.00591   123.36741
  n-local -2676.85999 -2676.85999 -2676.85999     0.00000     0.00000     0.00000
  augment  1410.16571  1410.16571  1410.16571     0.00000     0.00000     0.00000
  Kinetic 10512.75630 10507.58526 10510.67912     4.84497    -5.61231     2.94391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.24065   -17.14103   -18.57609     4.01452    -1.20901    -1.76170
  in kB      -9.40560   -12.17627   -13.19568     2.85175    -0.85883    -1.25144
  external pressure =      -11.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      7.03 kB
  Total+kin.    11.256       3.740       6.106       2.870      -2.840      -0.922


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.51303307 eV

  energy  without entropy=    -1434.44659009  energy(sigma->0) =    -1434.49088541
 
 d Force =-0.1900723E+00[-0.320E+00,-0.598E-01]  d Energy =-0.1903090E+00 0.237E-03
 d Force =-0.7445959E+01[-0.958E+01,-0.531E+01]  d Ewald  =-0.7447240E+01 0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.513033  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.114346 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5308: real time    0.5987
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4632.89       4580.72

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   18.1422: real time   18.4879


--------------------------------------- Iteration   2741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0771
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7416: real time    3.7419
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8744: real time    3.9084

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1636218E+00  (-0.5935849E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8521577 magnetization 

  free energy =  -0.143434946181E+04  energy without entropy=  -0.143428360629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6018: real time    3.6021
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7405: real time    3.7644

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9414295E-02  (-0.1049109E-01)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8511604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2187  2.2187  1.8545  1.8545  1.7803  1.4614  1.2004  1.2004  1.0095  0.9050
  0.9050  0.6093  0.6093  0.6760  0.6760  0.4741  0.4741  0.6402  0.6162  0.4873
  0.4873  0.5212  0.5212  0.2768  0.2768  0.3233  0.3233  0.4105  0.4105  0.3269
  0.3647  0.3827  0.3827  0.4132  0.4132

  free energy =  -0.143435887610E+04  energy without entropy=  -0.143429289080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0714
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5647: real time    3.6010

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4413963E-03  (-0.6021542E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8515207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2205  2.2205  1.8936  1.8936  1.7002  1.6597  1.2674  1.2674  1.0017  0.8725
  0.8725  0.7839  0.7839  0.5847  0.5847  0.7289  0.6398  0.4020  0.4020  0.5294
  0.5294  0.4960  0.4960  0.2733  0.2733  0.3205  0.3205  0.3953  0.3953  0.4957
  0.3236  0.3648  0.3886  0.3886  0.4118  0.4118

  free energy =  -0.143435931750E+04  energy without entropy=  -0.143429345402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2741(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3468: real time    2.3471
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4172: real time    2.4374

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1630257E-04  (-0.7647711E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8515207 magnetization 

  free energy =  -0.143435933380E+04  energy without entropy=  -0.143429331385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.2034: real time    0.2035
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.94244-16920.90811-17334.05662    98.76822  -448.17671   -49.99115
  Hartree  2544.28289  2799.44641  2502.65632    40.43749  -380.91107   -80.70616
  E(xc)   -3996.37663 -3994.99600 -3992.70033     3.82724    -2.19964     2.16762
  Local    2282.77363  1834.53080  2536.86349  -142.76142   835.65253   122.79183
  n-local -2677.32601 -2677.32601 -2677.32601     0.00000     0.00000     0.00000
  augment  1410.11514  1410.11514  1410.11514     0.00000     0.00000     0.00000
  Kinetic 10513.08284 10507.45266 10511.60573     4.70187    -5.65035     2.84664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.02207   -17.31659   -18.47375     4.97340    -1.28524    -2.89123
  in kB      -9.25033   -12.30098   -13.12298     3.53290    -0.91298    -2.05381
  external pressure =      -11.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      7.08 kB
  Total+kin.    11.345       3.867       6.019       3.519      -3.062      -1.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.35933380 eV

  energy  without entropy=    -1434.29331385  energy(sigma->0) =    -1434.33732715
 
 d Force =-0.1534017E+00[-0.283E+00,-0.242E-01]  d Energy =-0.1536993E+00 0.298E-03
 d Force =-0.6868467E+01[-0.899E+01,-0.475E+01]  d Ewald  =-0.6869674E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1263


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.359334  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.960646 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5203: real time    0.6199
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4631.48       4580.02

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5450: real time   15.8555


--------------------------------------- Iteration   2742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0830
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7993: real time    3.7996
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9265: real time    3.9765

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1257340E+00  (-0.6758885E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8554294 magnetization 

  free energy =  -0.143423358349E+04  energy without entropy=  -0.143416927511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6508: real time    3.6511
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8122

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1080597E-01  (-0.1147608E-01)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8504970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.3026  2.3026  1.9089  1.9089  1.6863  1.6863  1.2859  1.2859  0.9523  0.9523
  1.0500  0.8162  0.8162  0.6173  0.6173  0.7614  0.6678  0.4583  0.4583  0.5222
  0.5222  0.5620  0.5620  0.2822  0.2822  0.4283  0.4283  0.3123  0.3470  0.3470
  0.3604  0.3604  0.3562  0.3818  0.3818  0.4715  0.4621  0.4084

  free energy =  -0.143424438946E+04  energy without entropy=  -0.143418005861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0727
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5455: real time    3.5458
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6785: real time    3.7136

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3723312E-03  (-0.6197737E-03)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8520369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.3061  2.3061  1.8860  1.8860  1.7422  1.7422  1.2573  1.2573  1.1908  0.9831
  0.9831  0.7937  0.7937  0.7607  0.5898  0.5898  0.6670  0.6287  0.6287  0.5388
  0.5388  0.4499  0.4499  0.5087  0.5087  0.2690  0.2690  0.4024  0.4024  0.3528
  0.3528  0.3021  0.3413  0.3413  0.3551  0.4376  0.3894  0.3894  0.4011

  free energy =  -0.143424476179E+04  energy without entropy=  -0.143418043064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2742(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0638
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3300: real time    2.3303
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4006: real time    2.4227

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1708694E-04  (-0.6469281E-04)
 number of electron     896.0000294 magnetization 
 augmentation part      199.8520369 magnetization 

  free energy =  -0.143424477888E+04  energy without entropy=  -0.143418042717E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.70185-16922.30513-17333.69128   112.66040  -445.26718   -53.67499
  Hartree  2549.26577  2797.79871  2505.15922    47.59061  -379.23426   -79.23737
  E(xc)   -3996.25083 -3995.03531 -3992.74644     3.67101    -2.34319     2.22800
  Local    2270.78173  1837.99891  2533.68768  -162.38840   831.07036   123.95836
  n-local -2677.60748 -2677.60748 -2677.60748     0.00000     0.00000     0.00000
  augment  1410.07048  1410.07048  1410.07048     0.00000     0.00000     0.00000
  Kinetic 10513.20316 10507.18746 10512.17784     4.44502    -5.65145     2.75830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.87049   -17.52384   -18.58145     5.97864    -1.42571    -3.96770
  in kB      -9.14266   -12.44820   -13.19949     4.24698    -1.01277    -2.81849
  external pressure =      -11.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.05 kB
  Total+kin.    11.361       3.983       5.798       4.169      -3.301      -1.902


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.24477888 eV

  energy  without entropy=    -1434.18042717  energy(sigma->0) =    -1434.22332831
 
 d Force =-0.1139974E+00[-0.243E+00, 0.154E-01]  d Energy =-0.1145549E+00 0.558E-03
 d Force =-0.6207772E+01[-0.832E+01,-0.410E+01]  d Ewald  =-0.6208846E+01 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.244779  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.846091 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5260: real time    0.5925
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4633.45       4578.61

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.7413: real time   16.0374


--------------------------------------- Iteration   2743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0626
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7731: real time    3.7734
       DOS:  cpu time    0.0021: real time    0.0067
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9000: real time    3.9297

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8290716E-01  (-0.5335875E-02)
 number of electron     896.0000448 magnetization 
 augmentation part      199.8491196 magnetization 

  free energy =  -0.143416185463E+04  energy without entropy=  -0.143410060382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0860
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6579: real time    3.6583
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.8387

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8703935E-02  (-0.9423528E-02)
 number of electron     896.0000448 magnetization 
 augmentation part      199.8495323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2908  2.0720  2.0720  1.9495  1.3664  1.3664  1.3366  1.3366  1.1746  1.0736
  0.8728  0.8728  0.7540  0.7540  0.5859  0.5859  0.4545  0.4545  0.5447  0.5447
  0.2817  0.2817  0.5186  0.5186  0.4477  0.4477  0.2833  0.2833  0.3153  0.3153
  0.4946  0.3979  0.3979  0.3766  0.4011  0.4011

  free energy =  -0.143417055857E+04  energy without entropy=  -0.143410949304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0758
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.4631: real time    3.4644
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6022: real time    3.6343

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2872856E-03  (-0.5712571E-03)
 number of electron     896.0000448 magnetization 
 augmentation part      199.8481447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2862  2.0834  2.0834  1.9744  1.4129  1.4129  1.3567  1.2902  1.2902  1.0344
  0.8755  0.8755  0.7937  0.7937  0.6314  0.6314  0.5230  0.5230  0.4268  0.4268
  0.5304  0.5304  0.5133  0.5133  0.3022  0.3022  0.4419  0.4419  0.2818  0.2818
  0.3140  0.3140  0.4044  0.4044  0.4005  0.3628  0.3628

  free energy =  -0.143417084585E+04  energy without entropy=  -0.143410966964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2743(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0619
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3033: real time    2.3036
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3739: real time    2.3936

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.5165202E-07  (-0.6952733E-04)
 number of electron     896.0000448 magnetization 
 augmentation part      199.8481447 magnetization 

  free energy =  -0.143417084580E+04  energy without entropy=  -0.143410983725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0433: real time    0.0434
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.20931-16924.11529-17332.90521   126.23119  -442.44442   -58.24699
  Hartree  2553.73238  2795.42864  2507.93357    53.73054  -377.76579   -78.27669
  E(xc)   -3996.05644 -3995.01762 -3992.73901     3.50780    -2.45947     2.26498
  Local    2259.88686  1842.39234  2529.67021  -180.44110   826.72711   126.61429
  n-local -2677.62785 -2677.62785 -2677.62785     0.00000     0.00000     0.00000
  augment  1410.04343  1410.04343  1410.04343     0.00000     0.00000     0.00000
  Kinetic 10513.06146 10506.80391 10512.35991     4.05273    -5.64074     2.67836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.80094   -17.72393   -18.89642     7.08115    -1.58331    -4.96604
  in kB      -9.09325   -12.59034   -13.42323     5.03015    -1.12472    -3.52767
  external pressure =      -11.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.95 kB
  Total+kin.    11.295       4.111       5.449       4.861      -3.522      -2.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.17084580 eV

  energy  without entropy=    -1434.10983725  energy(sigma->0) =    -1434.15050962
 
 d Force =-0.7351479E-01[-0.203E+00, 0.561E-01]  d Energy =-0.7393308E-01 0.418E-03
 d Force =-0.5467637E+01[-0.757E+01,-0.337E+01]  d Ewald  =-0.5468555E+01 0.917E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1768


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.170846  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.772158 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5317: real time    1.4048
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4633.03       4581.28

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6191: real time   17.6706


--------------------------------------- Iteration   2744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0622
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7336: real time    3.7339
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8612: real time    3.8860

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4261472E-01  (-0.5609432E-02)
 number of electron     896.0000497 magnetization 
 augmentation part      199.8463152 magnetization 

  free energy =  -0.143412823114E+04  energy without entropy=  -0.143407250872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0626
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6302: real time    3.6306
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    3.7670: real time    3.7988

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9082181E-02  (-0.9820258E-02)
 number of electron     896.0000497 magnetization 
 augmentation part      199.8437143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.3043  2.0781  2.0781  1.8947  1.5855  1.4239  1.4239  1.1984  1.1984  1.1061
  0.9886  0.9886  0.9765  0.6645  0.6645  0.7279  0.7279  0.5459  0.5459  0.4489
  0.4489  0.5485  0.5485  0.2452  0.3029  0.3029  0.2747  0.3047  0.3047  0.4575
  0.4575  0.3626  0.3626  0.4713  0.4713  0.4002  0.4002  0.3740  0.4101

  free energy =  -0.143413731332E+04  energy without entropy=  -0.143408170105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0613: real time    0.1058
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.3877: real time    3.3881
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5432: real time    3.5791

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4052446E-03  (-0.5616960E-03)
 number of electron     896.0000497 magnetization 
 augmentation part      199.8440759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.3727  2.1383  2.1383  1.7354  1.6503  1.4550  1.4550  1.1840  1.0399  0.8927
  0.7754  0.7754  0.6703  0.6703  0.7120  0.7120  0.4644  0.4644  0.4818  0.4818
  0.4947  0.4947  0.3574  0.3574  0.2381  0.2597  0.3324  0.3324  0.3190  0.4241
  0.3866  0.3866  0.3771  0.3771  0.3947

  free energy =  -0.143413771856E+04  energy without entropy=  -0.143408184745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2744(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0677
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3044: real time    2.3046
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3772: real time    2.3997

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3379796E-04  (-0.6622435E-04)
 number of electron     896.0000497 magnetization 
 augmentation part      199.8440759 magnetization 

  free energy =  -0.143413775236E+04  energy without entropy=  -0.143408193514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.64528-16926.27243-17331.65844   139.39160  -439.66797   -63.71218
  Hartree  2558.23661  2793.16895  2510.78759    59.29584  -376.12446   -78.21950
  E(xc)   -3995.79218 -3994.93218 -3992.67226     3.33566    -2.54918     2.27639
  Local    2249.83253  1846.91124  2525.09673  -197.37521   822.17272   131.18270
  n-local -2677.46057 -2677.46057 -2677.46057     0.00000     0.00000     0.00000
  augment  1410.04895  1410.04895  1410.04895     0.00000     0.00000     0.00000
  Kinetic 10512.69719 10506.32030 10512.17297     3.59852    -5.59280     2.58239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.71422   -17.84722   -19.31651     8.24641    -1.76168    -5.89020
  in kB      -9.03165   -12.67792   -13.72164     5.85791    -1.25142    -4.18416
  external pressure =      -11.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.85 kB
  Total+kin.    11.216       4.296       5.047       5.576      -3.727      -2.831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.13775236 eV

  energy  without entropy=    -1434.08193514  energy(sigma->0) =    -1434.11914662
 
 d Force =-0.3272204E-01[-0.163E+00, 0.976E-01]  d Energy =-0.3309344E-01 0.371E-03
 d Force =-0.4652917E+01[-0.674E+01,-0.256E+01]  d Ewald  =-0.4653667E+01 0.750E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.137752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.739065 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5272: real time    0.6087
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4633.45       4584.38

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4784: real time   15.7803


--------------------------------------- Iteration   2745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0677
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7564: real time    3.7567
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8843: real time    3.9133

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3239046E-02  (-0.6137791E-02)
 number of electron     896.0000419 magnetization 
 augmentation part      199.8398123 magnetization 

  free energy =  -0.143413447952E+04  energy without entropy=  -0.143408507490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0772
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6304: real time    3.6308
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7714: real time    3.8017

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9927234E-02  (-0.1072790E-01)
 number of electron     896.0000419 magnetization 
 augmentation part      199.8358074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.4008  2.1381  2.1381  1.8000  1.8000  1.4744  1.4744  1.1478  1.1478  0.9466
  0.9466  0.8287  0.8287  0.6947  0.6947  0.6547  0.6547  0.5068  0.5068  0.2560
  0.2560  0.4388  0.4388  0.4007  0.4007  0.2823  0.3271  0.3271  0.4872  0.4872
  0.4354  0.4354  0.3614  0.3614  0.4028  0.4028  0.3905

  free energy =  -0.143414440675E+04  energy without entropy=  -0.143409495566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0604: real time    0.0882
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4791: real time    3.4794
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6331: real time    3.6619

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3610226E-03  (-0.6471120E-03)
 number of electron     896.0000419 magnetization 
 augmentation part      199.8365312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.4013  2.1364  2.1364  1.8095  1.8095  1.4951  1.4951  1.2356  1.2356  0.8469
  0.8469  0.9598  0.9311  0.7028  0.7028  0.6704  0.5519  0.5519  0.6299  0.4943
  0.4943  0.2540  0.2540  0.3938  0.3938  0.3251  0.3251  0.4955  0.4289  0.4289
  0.4538  0.4538  0.3028  0.3853  0.3853  0.3640  0.3640  0.3917

  free energy =  -0.143414476777E+04  energy without entropy=  -0.143409553030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2745(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0731
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3416: real time    2.3418
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4161: real time    2.4423

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3957225E-04  (-0.7838363E-04)
 number of electron     896.0000419 magnetization 
 augmentation part      199.8365312 magnetization 

  free energy =  -0.143414480734E+04  energy without entropy=  -0.143409550710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.16795-16928.72399-17329.90600   152.03260  -436.87979   -70.07401
  Hartree  2562.13122  2790.12331  2513.76789    64.29219  -374.48791   -78.82014
  E(xc)   -3995.47873 -3994.80103 -3992.56833     3.16627    -2.60564     2.26025
  Local    2241.29042  1852.28464  2519.74984  -213.15400   817.62270   137.44930
  n-local -2677.05793 -2677.05793 -2677.05793     0.00000     0.00000     0.00000
  augment  1410.04905  1410.04905  1410.04905     0.00000     0.00000     0.00000
  Kinetic 10512.08322 10505.70221 10511.60515     3.07071    -5.56369     2.49099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.78217   -18.05522   -19.99182     9.40776    -1.91433    -6.69362
  in kB      -9.07992   -12.82567   -14.20135     6.68288    -1.35986    -4.75487
  external pressure =      -12.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.64 kB
  Total+kin.    11.004       4.419       4.489       6.272      -3.882      -3.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.14480734 eV

  energy  without entropy=    -1434.09550710  energy(sigma->0) =    -1434.12837393
 
 d Force = 0.7272208E-02[-0.124E+00, 0.138E+00]  d Energy = 0.7054984E-02 0.217E-03
 d Force =-0.3777356E+01[-0.586E+01,-0.169E+01]  d Ewald  =-0.3777950E+01 0.594E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.144807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.746120 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5128: real time    0.5699
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36884.39 KBytes
  max/ min on nodes  :       4635.42       4584.23

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6311: real time   15.8803


--------------------------------------- Iteration   2746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0655
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7064: real time    3.7067
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8340: real time    3.8610

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3576967E-01  (-0.5503303E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8289855 magnetization 

  free energy =  -0.143418053744E+04  energy without entropy=  -0.143413818434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0728
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6003: real time    3.6006
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7365: real time    3.7660

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8965476E-02  (-0.9648057E-02)
 number of electron     896.0000237 magnetization 
 augmentation part      199.8207267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2808  2.2808  2.2396  1.7592  1.6739  1.6739  1.1827  1.1827  1.0525  1.0525
  0.7225  0.7225  0.7111  0.7111  0.6114  0.6114  0.5413  0.5413  0.5183  0.5183
  0.4097  0.4097  0.2624  0.2624  0.4624  0.4624  0.4006  0.4006  0.2793  0.3259
  0.3435  0.3435  0.4043  0.4043  0.3789

  free energy =  -0.143418950292E+04  energy without entropy=  -0.143414711234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0821
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3956: real time    3.3958
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5346: real time    3.5719

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3591785E-03  (-0.5510759E-03)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8227386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2891  2.2891  2.2123  1.7763  1.6422  1.6422  1.2930  1.2930  1.0669  1.0669
  0.8096  0.8096  0.7346  0.6560  0.6560  0.6847  0.5478  0.5478  0.2633  0.2633
  0.3496  0.3496  0.5043  0.5043  0.2791  0.4452  0.4452  0.3378  0.3378  0.4014
  0.4014  0.3940  0.3940  0.4514  0.3777  0.4126

  free energy =  -0.143418986210E+04  energy without entropy=  -0.143414745702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2746(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0674
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2872: real time    2.2876
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3586: real time    2.3830

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2396071E-04  (-0.6315586E-04)
 number of electron     896.0000236 magnetization 
 augmentation part      199.8227386 magnetization 

  free energy =  -0.143418988606E+04  energy without entropy=  -0.143414756487E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5694: real time    0.5696
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.90839-16931.43478-17327.59858   164.02971  -434.01074   -77.33453
  Hartree  2565.75840  2786.49441  2516.50318    68.89755  -372.92967   -80.28901
  E(xc)   -3995.12884 -3994.63728 -3992.44357     3.00021    -2.63097     2.21203
  Local    2233.98770  1858.21607  2513.95320  -227.95292   813.09579   145.60885
  n-local -2676.46103 -2676.46103 -2676.46103     0.00000     0.00000     0.00000
  augment  1410.00046  1410.00046  1410.00046     0.00000     0.00000     0.00000
  Kinetic 10511.24914 10504.98147 10510.75523     2.53463    -5.53630     2.39801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.13403   -18.47216   -20.92259    10.50917    -2.01187    -7.40465
  in kB      -9.32987   -13.12185   -14.86254     7.46528    -1.42915    -5.25995
  external pressure =      -12.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.24 kB
  Total+kin.    10.567       4.389       3.777       6.917      -3.969      -3.680


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.18988606 eV

  energy  without entropy=    -1434.14756487  energy(sigma->0) =    -1434.17577900
 
 d Force = 0.4543803E-01[-0.867E-01, 0.178E+00]  d Energy = 0.4507872E-01 0.359E-03
 d Force =-0.2855986E+01[-0.494E+01,-0.775E+00]  d Ewald  =-0.2856412E+01 0.426E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1335


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.189886  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.791199 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5259: real time    0.5896
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36883.27 KBytes
  max/ min on nodes  :       4633.03       4584.23

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4123: real time   15.7188


--------------------------------------- Iteration   2747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0731
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7451: real time    3.7455
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.9069

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7137793E-01  (-0.4791237E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.8077962 magnetization 

  free energy =  -0.143426124003E+04  energy without entropy=  -0.143422563840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6168: real time    3.6171
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7551: real time    3.7825

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8253647E-02  (-0.8918464E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.8054179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.2682  2.2648  2.2648  1.7736  1.7736  1.7904  1.3943  1.3943  1.0042  1.0042
  1.1312  0.8613  0.8613  0.6892  0.6892  0.6928  0.5523  0.5523  0.4989  0.4989
  0.4420  0.4420  0.2568  0.2568  0.4860  0.4860  0.2768  0.3351  0.3351  0.4112
  0.4112  0.4355  0.4355  0.3741  0.3741  0.4002  0.3881  0.3714

  free energy =  -0.143426949367E+04  energy without entropy=  -0.143423406036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4492: real time    3.4495
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5867: real time    3.6102

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3241356E-03  (-0.5025366E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.8076931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.2737  2.2737  2.2486  1.8050  1.8050  1.8026  1.3754  1.3754  1.0422  1.0422
  1.1490  0.8589  0.8589  0.6959  0.6959  0.5650  0.5650  0.6721  0.5354  0.5354
  0.4825  0.4825  0.5197  0.5197  0.2583  0.2583  0.3662  0.3662  0.2718  0.4344
  0.4344  0.3540  0.3540  0.4453  0.3722  0.3722  0.4009  0.3763  0.3763

  free energy =  -0.143426981781E+04  energy without entropy=  -0.143423426214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2747(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0758
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2340: real time    2.2343
       DOS:  cpu time    0.0018: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.2950: real time    2.3391

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1835750E-04  (-0.5355908E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.8076931 magnetization 

  free energy =  -0.143426983617E+04  energy without entropy=  -0.143423430468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.96128-16934.39209-17324.68141   175.24739  -430.98409   -85.49634
  Hartree  2568.73260  2782.58059  2519.37684    72.74446  -371.10981   -82.78621
  E(xc)   -3994.73694 -3994.42297 -3992.29049     2.84270    -2.62194     2.13897
  Local    2228.47342  1864.50389  2507.33308  -241.26831   808.20391   155.90060
  n-local -2675.74752 -2675.74752 -2675.74752     0.00000     0.00000     0.00000
  augment  1409.96470  1409.96470  1409.96470     0.00000     0.00000     0.00000
  Kinetic 10510.28319 10504.15701 10509.70939     2.02980    -5.55241     2.27165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.62330   -18.98787   -21.96689    11.59604    -2.06434    -7.97134
  in kB      -9.67742   -13.48819   -15.60436     8.23734    -1.46642    -5.66251
  external pressure =      -12.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.77 kB
  Total+kin.    10.010       4.278       3.015       7.549      -3.995      -4.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26983617 eV

  energy  without entropy=    -1434.23430468  energy(sigma->0) =    -1434.25799234
 
 d Force = 0.8063812E-01[-0.527E-01, 0.214E+00]  d Energy = 0.7995011E-01 0.688E-03
 d Force =-0.1906580E+01[-0.399E+01, 0.176E+00]  d Ewald  =-0.1906888E+01 0.307E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.269836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.871149 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5197: real time    0.5758
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4630.50       4585.64

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4310: real time   15.7178


--------------------------------------- Iteration   2748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0658
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7488: real time    3.7491
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8772: real time    3.9052

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1031057E+00  (-0.4939751E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7958231 magnetization 

  free energy =  -0.143437292351E+04  energy without entropy=  -0.143434340305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0751
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6458: real time    3.6461
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7762: real time    3.8151

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8361348E-02  (-0.9055280E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7930683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.2695  2.1596  2.1596  1.8113  1.8113  1.6773  1.2048  1.2048  0.9838  0.9838
  1.0571  0.7340  0.7340  0.6510  0.6510  0.7287  0.6183  0.6183  0.2830  0.2830
  0.2420  0.4676  0.4676  0.4148  0.4148  0.4995  0.4995  0.3130  0.3414  0.3414
  0.4209  0.4209  0.4035  0.4035  0.4413  0.4074

  free energy =  -0.143438128486E+04  energy without entropy=  -0.143435224246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4370: real time    3.4373
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5687: real time    3.6043

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3796717E-03  (-0.5224374E-03)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7923465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.3179  2.1785  1.9965  1.8745  1.8745  1.7033  1.2253  1.2253  0.9823  0.9823
  1.0341  0.8467  0.8467  0.6836  0.6836  0.7224  0.6155  0.6155  0.4420  0.4420
  0.4769  0.4769  0.2870  0.2870  0.2441  0.5072  0.5072  0.4373  0.4373  0.3132
  0.3380  0.3380  0.4114  0.4114  0.4190  0.4190  0.3467

  free energy =  -0.143438166453E+04  energy without entropy=  -0.143435237469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2748(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0726
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3229: real time    2.3231
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3872: real time    2.4234

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3439272E-04  (-0.6075727E-04)
 number of electron     895.9999868 magnetization 
 augmentation part      199.7923465 magnetization 

  free energy =  -0.143438169893E+04  energy without entropy=  -0.143435236304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.38151-16937.60476-17321.09735   185.54598  -427.72186   -94.55975
  Hartree  2571.32018  2778.16605  2522.44110    75.95415  -369.25387   -86.10284
  E(xc)   -3994.30583 -3994.16432 -3992.11208     2.70015    -2.58464     2.04207
  Local    2224.60183  1871.46480  2499.84139  -253.12133   803.13724   168.09216
  n-local -2675.00342 -2675.00342 -2675.00342     0.00000     0.00000     0.00000
  augment  1409.96164  1409.96164  1409.96164     0.00000     0.00000     0.00000
  Kinetic 10509.21215 10503.26863 10508.55529     1.57563    -5.62659     2.12124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.22643   -19.54285   -23.04491    12.65459    -2.04973    -8.40712
  in kB     -10.10586   -13.88242   -16.37014     8.98929    -1.45604    -5.97206
  external pressure =      -13.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.25 kB
  Total+kin.     9.352       4.125       2.261       8.164      -3.949      -4.417


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.38169893 eV

  energy  without entropy=    -1434.35236304  energy(sigma->0) =    -1434.37192030
 
 d Force = 0.1122336E+00[-0.221E-01, 0.247E+00]  d Energy = 0.1118628E+00 0.371E-03
 d Force =-0.9513797E+00[-0.304E+01, 0.114E+01]  d Ewald  =-0.9515746E+00 0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.381699  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.983012 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5360: real time    0.5977
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.81 KBytes
  max/ min on nodes  :       4630.92       4588.17

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.5800: real time   15.8678


--------------------------------------- Iteration   2749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0678
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7331: real time    3.7334
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8645: real time    3.8912

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1295681E+00  (-0.6040024E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7802482 magnetization 

  free energy =  -0.143451123261E+04  energy without entropy=  -0.143448758193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6566: real time    3.6569
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8230

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9486046E-02  (-0.1012066E-01)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7799124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.2828  2.2828  1.9126  1.9126  1.9082  1.7894  1.3398  1.1541  1.0477  1.0477
  0.9225  0.9225  0.9586  0.7187  0.7187  0.6989  0.6989  0.7546  0.5230  0.5230
  0.5735  0.5735  0.4216  0.4216  0.2740  0.2740  0.4603  0.4603  0.2852  0.3196
  0.3196  0.4168  0.4168  0.3507  0.3507  0.4473  0.3703  0.4072  0.4072

  free energy =  -0.143452071866E+04  energy without entropy=  -0.143449715463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0827
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4078: real time    3.4081
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5571: real time    3.5864

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4315247E-03  (-0.5628424E-03)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7788720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  2.3450  2.2068  2.0522  2.0522  1.7227  1.3809  1.3809  1.0939  1.0939  1.0694
  0.7556  0.7556  0.6531  0.6531  0.7185  0.7185  0.5384  0.5384  0.5988  0.4299
  0.4299  0.2194  0.2998  0.2998  0.4440  0.4440  0.3185  0.3185  0.3730  0.3730
  0.4331  0.4331  0.3724  0.4299  0.4299

  free energy =  -0.143452115018E+04  energy without entropy=  -0.143449750813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2749(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0795
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    2.3417: real time    2.3419
       DOS:  cpu time    0.0021: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    2.4220: real time    2.4534

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5198198E-04  (-0.6404122E-04)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7788720 magnetization 

  free energy =  -0.143452120216E+04  energy without entropy=  -0.143449749919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5682: real time    0.5685
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.18150-16941.10726-17316.78353   194.78693  -424.14929  -104.52494
  Hartree  2573.22406  2773.46290  2525.67388    78.69452  -367.45929   -90.37026
  E(xc)   -3993.83842 -3993.86658 -3991.91051     2.57226    -2.51944     1.92567
  Local    2222.75492  1879.00518  2491.58223  -263.63849   797.92344   182.37340
  n-local -2674.28661 -2674.28661 -2674.28661     0.00000     0.00000     0.00000
  augment  1410.01513  1410.01513  1410.01513     0.00000     0.00000     0.00000
  Kinetic 10508.08698 10502.35415 10507.37511     1.22260    -5.76677     1.92670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.85692   -20.05457   -23.96578    13.63783    -1.97135    -8.66944
  in kB     -10.55373   -14.24593   -17.02429     9.68774    -1.40037    -6.15841
  external pressure =      -13.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.76 kB
  Total+kin.     8.656       3.986       1.651       8.736      -3.834      -4.717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.52120216 eV

  energy  without entropy=    -1434.49749919  energy(sigma->0) =    -1434.51330117
 
 d Force = 0.1396270E+00[ 0.417E-02, 0.275E+00]  d Energy = 0.1395032E+00 0.124E-03
 d Force =-0.1107145E-01[-0.211E+01, 0.209E+01]  d Ewald  =-0.1122612E-01 0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.521202  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.122515 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5181: real time    0.5772
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36883.97 KBytes
  max/ min on nodes  :       4633.73       4587.61

    ORTHCH:  cpu time    0.2513: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5562: real time   15.8525


--------------------------------------- Iteration   2750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0863
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7049: real time    3.7054
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8351: real time    3.8839

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1518829E+00  (-0.6295338E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7695784 magnetization 

  free energy =  -0.143467303307E+04  energy without entropy=  -0.143465428597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0634
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6873: real time    3.6879
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8192: real time    3.8471

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9630566E-02  (-0.1034331E-01)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7612466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.3449  2.0668  2.0668  2.0561  1.8729  1.4645  1.4645  1.1277  1.1277  0.9249
  0.9249  0.7430  0.7430  0.7237  0.7237  0.7482  0.5818  0.5818  0.6223  0.4774
  0.4774  0.2254  0.2858  0.2858  0.4443  0.4443  0.3260  0.3260  0.3630  0.3630
  0.4674  0.4674  0.3810  0.4454  0.4454  0.4146  0.4146

  free energy =  -0.143468266364E+04  energy without entropy=  -0.143466405918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0664
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3805: real time    3.3830
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5161: real time    3.5454

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4292099E-03  (-0.5696374E-03)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7620386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.3612  2.1062  2.1062  2.0337  1.8426  1.5033  1.5033  1.1596  1.1596  0.9124
  0.9124  0.7165  0.7165  0.8433  0.8433  0.7549  0.6134  0.6134  0.6251  0.2367
  0.2970  0.2970  0.4782  0.4782  0.5092  0.5092  0.4356  0.4356  0.3235  0.3235
  0.3659  0.3659  0.4320  0.4320  0.4010  0.4010  0.3811  0.4253

  free energy =  -0.143468309285E+04  energy without entropy=  -0.143466457409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2750(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0825
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    2.3728: real time    2.3731
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4501: real time    2.4842

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3994589E-04  (-0.7416686E-04)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7620386 magnetization 

  free energy =  -0.143468313279E+04  energy without entropy=  -0.143466468953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5655: real time    0.5658
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.33102-16944.95463-17311.67924   202.83936  -420.20164  -115.38702
  Hartree  2574.63748  2768.55348  2528.84851    80.62725  -365.29578   -95.65913
  E(xc)   -3993.37255 -3993.55761 -3991.72233     2.46374    -2.42744     1.79150
  Local    2222.58867  1886.98346  2482.56282  -272.40684   792.11136   198.75290
  n-local -2673.61924 -2673.61924 -2673.61924     0.00000     0.00000     0.00000
  augment  1410.04563  1410.04563  1410.04563     0.00000     0.00000     0.00000
  Kinetic 10506.92832 10501.38342 10506.23871     1.00016    -5.95852     1.69450
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.75417   -20.79695   -24.95661    14.52367    -1.77203    -8.80724
  in kB     -11.19111   -14.77328   -17.72813    10.31701    -1.25878    -6.25629
  external pressure =      -14.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.15 kB
  Total+kin.     7.754       3.661       1.026       9.253      -3.612      -4.996


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.68313279 eV

  energy  without entropy=    -1434.66468953  energy(sigma->0) =    -1434.67698504
 
 d Force = 0.1622989E+00[ 0.259E-01, 0.299E+00]  d Energy = 0.1619306E+00 0.368E-03
 d Force = 0.8924381E+00[-0.122E+01, 0.300E+01]  d Ewald  = 0.8923029E+00 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.683133  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.284445 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5276: real time    0.5970
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4631.34       4588.59

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5626: real time   15.8752


--------------------------------------- Iteration   2751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1480
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6428: real time    3.6431
       DOS:  cpu time    0.0020: real time    0.0042
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.8867

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1698949E+00  (-0.5468260E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7476180 magnetization 

  free energy =  -0.143485298776E+04  energy without entropy=  -0.143483943061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.0832
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6102: real time    3.6107
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7628: real time    3.7905

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8844687E-02  (-0.9507599E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7433651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.3824  2.0662  2.0662  1.9150  1.9150  1.4853  1.4853  1.1223  1.1223  0.8773
  0.8022  0.8022  0.7048  0.7048  0.6558  0.6558  0.5891  0.5891  0.4403  0.4403
  0.5596  0.2640  0.2640  0.3149  0.3149  0.4409  0.4409  0.3450  0.3450  0.3807
  0.3807  0.4466  0.4057  0.4057  0.3901

  free energy =  -0.143486183245E+04  energy without entropy=  -0.143484843895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0627
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3680: real time    3.3685
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0641: real time    0.0642
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5088: real time    3.5293

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3562952E-03  (-0.5092497E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7441040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.3405  2.1135  2.1135  1.9127  1.9127  1.4950  1.4950  1.1571  1.1571  0.7887
  0.7887  0.7060  0.7060  0.8074  0.8074  0.6353  0.6353  0.6159  0.4407  0.4407
  0.5560  0.2764  0.2764  0.4292  0.4292  0.3242  0.3242  0.3090  0.3090  0.4352
  0.4352  0.4638  0.3845  0.3845  0.4147  0.3930

  free energy =  -0.143486218874E+04  energy without entropy=  -0.143484876679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2751(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0600
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2054: real time    2.2057
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2680: real time    2.2931

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2876004E-04  (-0.6002711E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7441040 magnetization 

  free energy =  -0.143486221750E+04  energy without entropy=  -0.143484886946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.75589-16949.21824-17305.72921   209.58798  -415.82804  -127.13637
  Hartree  2575.53375  2763.00069  2532.16147    82.47872  -362.99064  -101.77115
  E(xc)   -3992.91913 -3993.25241 -3991.55121     2.37404    -2.31691     1.64188
  Local    2224.03333  1895.90140  2472.58625  -280.14042   785.83486   216.99915
  n-local -2673.02295 -2673.02295 -2673.02295     0.00000     0.00000     0.00000
  augment  1410.04064  1410.04064  1410.04064     0.00000     0.00000     0.00000
  Kinetic 10505.80345 10500.42666 10505.16147     0.94181    -6.15246     1.43040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.91828   -21.75568   -25.98501    15.24213    -1.45319    -8.83609
  in kB     -12.01804   -15.45433   -18.45867    10.82737    -1.03229    -6.27679
  external pressure =      -15.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.41 kB
  Total+kin.     6.649       3.159       0.409       9.668      -3.286      -5.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.86221750 eV

  energy  without entropy=    -1434.84886946  energy(sigma->0) =    -1434.85776815
 
 d Force = 0.1794299E+00[ 0.417E-01, 0.317E+00]  d Energy = 0.1790847E+00 0.345E-03
 d Force = 0.1738673E+01[-0.391E+00, 0.387E+01]  d Ewald  = 0.1738485E+01 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.862218  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.463530 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5145: real time    0.6054
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36885.80 KBytes
  max/ min on nodes  :       4630.92       4593.52

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2284: real time   15.6127


--------------------------------------- Iteration   2752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0731
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6880: real time    3.6885
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0647: real time    0.0648
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8236: real time    3.8571

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1810484E+00  (-0.5965863E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7303118 magnetization 

  free energy =  -0.143504323715E+04  energy without entropy=  -0.143503468188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0608
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5768: real time    3.5773
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7086: real time    3.7355

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8819588E-02  (-0.9616930E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7271489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.4168  2.0953  2.0953  1.9182  1.9182  1.5498  1.5498  1.1817  1.1817  0.7172
  0.7172  0.7317  0.7317  0.7557  0.7769  0.7769  0.7424  0.7424  0.4376  0.4376
  0.2690  0.2690  0.5067  0.5067  0.4919  0.4919  0.5318  0.3270  0.3270  0.3060
  0.3280  0.3872  0.3872  0.3835  0.3835  0.3901  0.4367  0.4367

  free energy =  -0.143505205673E+04  energy without entropy=  -0.143504370507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4377: real time    3.4384
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5709: real time    3.6007

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4008291E-03  (-0.5584674E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7277767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.4232  1.9865  1.9865  1.9785  1.9364  1.6191  1.6191  1.2277  1.2277  0.8960
  0.8641  0.8641  0.7758  0.7758  0.6065  0.6065  0.6995  0.6657  0.6657  0.5976
  0.4341  0.4341  0.4393  0.4393  0.2780  0.2780  0.3368  0.3368  0.2853  0.4859
  0.4859  0.3178  0.3888  0.3888  0.3485  0.4347  0.4100  0.4100  0.3874

  free energy =  -0.143505245756E+04  energy without entropy=  -0.143504406778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2752(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0648: real time    0.0905
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.2015: real time    2.2019
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2928: real time    2.3191

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3640533E-04  (-0.5847533E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7277767 magnetization 

  free energy =  -0.143505249397E+04  energy without entropy=  -0.143504406861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5589: real time    0.5590
    STRESS:  cpu time    0.1966: real time    0.1967
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.34607-16953.98134-17298.88907   214.93766  -410.99550  -139.75440
  Hartree  2575.95548  2757.13243  2535.95912    83.86754  -360.58184  -108.90341
  E(xc)   -3992.47345 -3992.94307 -3991.38371     2.30115    -2.19182     1.48056
  Local    2227.13535  1905.72840  2461.42721  -286.35621   779.11759   237.27779
  n-local -2672.58323 -2672.58323 -2672.58323     0.00000     0.00000     0.00000
  augment  1410.05431  1410.05431  1410.05431     0.00000     0.00000     0.00000
  Kinetic 10504.76248 10499.50134 10504.17411     1.06857    -6.34513     1.13621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.12661   -22.72265   -26.87274    15.81872    -0.99671    -8.76325
  in kB     -12.87639   -16.14122   -19.08927    11.23696    -0.70802    -6.22504
  external pressure =      -16.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.68 kB
  Total+kin.     5.503       2.623      -0.075      10.003      -2.845      -5.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.05249397 eV

  energy  without entropy=    -1435.04406861  energy(sigma->0) =    -1435.04968552
 
 d Force = 0.1907872E+00[ 0.524E-01, 0.329E+00]  d Energy = 0.1902765E+00 0.511E-03
 d Force = 0.2513571E+01[ 0.364E+00, 0.466E+01]  d Ewald  = 0.2513285E+01 0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.052494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.653807 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5244: real time    0.6170
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4626.56       4593.38

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3356: real time   15.6327


--------------------------------------- Iteration   2753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0825
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6441: real time    3.6446
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0637: real time    0.0637
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8224

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1865716E+00  (-0.6051858E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7177082 magnetization 

  free energy =  -0.143523902916E+04  energy without entropy=  -0.143523502692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.5705: real time    3.5710
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7030: real time    3.7364

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8683344E-02  (-0.9386014E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7132500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2857  2.0647  2.0647  1.7904  1.7904  1.3105  1.3105  1.0801  1.0801  1.0846
  1.0846  0.7416  0.7416  0.6097  0.6097  0.6775  0.5829  0.5829  0.4680  0.4680
  0.4027  0.4027  0.3006  0.3006  0.2648  0.2648  0.4400  0.4400  0.4750  0.4750
  0.4432  0.3817  0.3817  0.3279  0.3544  0.3956

  free energy =  -0.143524771251E+04  energy without entropy=  -0.143524412588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0810
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4124: real time    3.4130
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5551: real time    3.5907

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3958844E-03  (-0.5612617E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7138479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2772  2.0608  2.0608  1.7902  1.7902  1.3575  1.3575  1.0741  1.0741  1.0913
  1.0913  0.7227  0.7227  0.7590  0.7590  0.6782  0.4542  0.4542  0.5223  0.5223
  0.4324  0.4324  0.2604  0.2604  0.2908  0.2908  0.4377  0.4377  0.4711  0.4711
  0.3440  0.3706  0.3706  0.3680  0.3680  0.4432  0.3951

  free energy =  -0.143524810839E+04  energy without entropy=  -0.143524437286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2753(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0656
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1861: real time    2.1863
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2492: real time    2.2801

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2938039E-04  (-0.6226118E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7138479 magnetization 

  free energy =  -0.143524813777E+04  energy without entropy=  -0.143524438501E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.95860-16959.32843-17291.12979   218.81624  -405.69133  -153.21008
  Hartree  2575.86986  2750.71652  2539.72924    84.57039  -357.97078  -116.87398
  E(xc)   -3992.04447 -3992.62950 -3991.22195     2.24477    -2.05497     1.30967
  Local    2231.68142  1916.73121  2449.51341  -290.71971   771.80452   259.34714
  n-local -2672.36436 -2672.36436 -2672.36436     0.00000     0.00000     0.00000
  augment  1410.09377  1410.09377  1410.09377     0.00000     0.00000     0.00000
  Kinetic 10503.91801 10498.65323 10503.34609     1.38420    -6.49261     0.83117
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43586   -23.75904   -27.66508    16.29589    -0.40516    -8.59608
  in kB     -13.80642   -16.87743   -19.65212    11.57592    -0.28781    -6.10630
  external pressure =      -16.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.94 kB
  Total+kin.     4.277       2.009      -0.459      10.287      -2.293      -5.754


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24813777 eV

  energy  without entropy=    -1435.24438501  energy(sigma->0) =    -1435.24688685
 
 d Force = 0.1964117E+00[ 0.570E-01, 0.336E+00]  d Energy = 0.1956438E+00 0.768E-03
 d Force = 0.3201066E+01[ 0.103E+01, 0.537E+01]  d Ewald  = 0.3200641E+01 0.425E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.248138  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.849450 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5243: real time    0.6020
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4626.14       4594.64

    ORTHCH:  cpu time    0.2499: real time    0.2499
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.2254: real time   15.5457


--------------------------------------- Iteration   2754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0670
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7314: real time    3.7319
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8630: real time    3.8907

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1868665E+00  (-0.6176071E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.7072386 magnetization 

  free energy =  -0.143543497486E+04  energy without entropy=  -0.143543485613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5825: real time    3.5830
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0638: real time    0.0642
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7271: real time    3.7527

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9094489E-02  (-0.9880928E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6988433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.2879  2.0618  2.0618  1.8120  1.8120  1.3699  1.3699  1.2728  1.0738  1.0738
  0.9763  0.9113  0.9113  0.6847  0.6847  0.7460  0.7460  0.7049  0.4420  0.4420
  0.5040  0.5040  0.2798  0.2798  0.4185  0.4185  0.2731  0.2731  0.2668  0.4729
  0.4729  0.3768  0.3768  0.3171  0.3458  0.3658  0.4351  0.4753  0.4580

  free energy =  -0.143544406935E+04  energy without entropy=  -0.143544412824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0652
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3273: real time    3.3276
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4635: real time    3.4892

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4034289E-03  (-0.5754893E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.7010701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1190  2.1190  1.7545  1.7545  1.6408  1.5248  1.2769  1.0460  1.0460  1.0838
  0.7243  0.7243  0.7340  0.7340  0.8746  0.8086  0.4791  0.4791  0.4305  0.4305
  0.2770  0.3284  0.3284  0.3738  0.3738  0.5136  0.5136  0.3149  0.3370  0.3370
  0.4501  0.4501  0.4344  0.4125  0.4125

  free energy =  -0.143544447278E+04  energy without entropy=  -0.143544461363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2754(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0735
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3993: real time    2.3996
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4640: real time    2.5015

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4936301E-04  (-0.8686769E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.7010701 magnetization 

  free energy =  -0.143544452214E+04  energy without entropy=  -0.143544461460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.42638-16965.33996-17282.44708   221.17627  -399.92575  -167.45596
  Hartree  2575.46604  2744.36422  2543.54827    84.89974  -355.01725  -125.65216
  E(xc)   -3991.65480 -3992.33610 -3991.08376     2.20305    -1.91919     1.13375
  Local    2237.43050  1928.38842  2436.83717  -293.55368   763.69679   283.09664
  n-local -2672.27600 -2672.27600 -2672.27600     0.00000     0.00000     0.00000
  augment  1410.11970  1410.11970  1410.11970     0.00000     0.00000     0.00000
  Kinetic 10503.23466 10497.81563 10502.60006     1.87444    -6.53434     0.53052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.73776   -24.89557   -28.33313    16.59981     0.30025    -8.34721
  in kB     -14.73124   -17.68477   -20.12667    11.79181     0.21328    -5.92951
  external pressure =      -17.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.21 kB
  Total+kin.     3.053       1.292      -0.724      10.466      -1.644      -5.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.44452214 eV

  energy  without entropy=    -1435.44461460  energy(sigma->0) =    -1435.44455296
 
 d Force = 0.1969942E+00[ 0.576E-01, 0.336E+00]  d Energy = 0.1963844E+00 0.610E-03
 d Force = 0.3797092E+01[ 0.161E+01, 0.599E+01]  d Ewald  = 0.3796513E+01 0.579E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.444522  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.045835 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5486: real time    0.6777
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4623.75       4590.98

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5018: real time   15.8712


--------------------------------------- Iteration   2755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0695
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7538: real time    3.7541
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9137

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1840297E+00  (-0.6112835E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6934469 magnetization 

  free energy =  -0.143562850252E+04  energy without entropy=  -0.143563144906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0900
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6422: real time    3.6425
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7800: real time    3.8258

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8704707E-02  (-0.9469788E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6915697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.0922  2.0922  1.7891  1.7891  1.6459  1.5903  1.1981  1.1981  1.1708  1.1708
  0.7351  0.7351  0.9252  0.9252  0.6908  0.6908  0.4599  0.4599  0.5049  0.5049
  0.5435  0.5009  0.5009  0.2767  0.3261  0.3261  0.3708  0.3708  0.3150  0.3491
  0.3491  0.4396  0.4396  0.4398  0.4221  0.4197  0.4197

  free energy =  -0.143563720722E+04  energy without entropy=  -0.143564017962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0769
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4904: real time    3.4907
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6305: real time    3.6630

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3994270E-03  (-0.5247812E-03)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6914849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.0632  2.0632  1.7909  1.7909  1.6832  1.6694  1.3273  1.2553  1.2553  1.0000
  1.0000  0.6810  0.6810  0.9110  0.7060  0.7060  0.6471  0.6471  0.4024  0.4024
  0.4724  0.4724  0.5249  0.5249  0.4510  0.4510  0.2766  0.3839  0.3839  0.3257
  0.3257  0.3110  0.4343  0.4343  0.4179  0.4179  0.3515  0.3515

  free energy =  -0.143563760665E+04  energy without entropy=  -0.143564080176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2755(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0689
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1877: real time    2.1880
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2615: real time    2.2849

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3089935E-04  (-0.5696737E-04)
 number of electron     895.9999674 magnetization 
 augmentation part      199.6914849 magnetization 

  free energy =  -0.143563763755E+04  energy without entropy=  -0.143564074376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.56502-16972.07956-17272.86501   221.99261  -393.73148  -182.42462
  Hartree  2574.88921  2737.25539  2547.70655    84.47784  -351.92945  -134.88778
  E(xc)   -3991.28884 -3992.04551 -3990.94761     2.17354    -1.78639     0.94978
  Local    2244.04354  1941.64155  2423.12363  -294.40232   755.02097   308.00103
  n-local -2672.43066 -2672.43066 -2672.43066     0.00000     0.00000     0.00000
  augment  1410.18022  1410.18022  1410.18022     0.00000     0.00000     0.00000
  Kinetic 10502.88139 10497.11100 10502.02695     2.51412    -6.44224     0.25606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.92163   -25.99905   -28.83741    16.75579     1.13141    -8.10554
  in kB     -15.57221   -18.46864   -20.48489    11.90261     0.80370    -5.75784
  external pressure =      -18.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.55 kB
  Total+kin.     1.914       0.567      -0.844      10.557      -0.891      -6.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.63763755 eV

  energy  without entropy=    -1435.64074376  energy(sigma->0) =    -1435.63867295
 
 d Force = 0.1937327E+00[ 0.543E-01, 0.333E+00]  d Energy = 0.1931154E+00 0.617E-03
 d Force = 0.4296744E+01[ 0.208E+01, 0.651E+01]  d Ewald  = 0.4296000E+01 0.744E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.637638  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.238950 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5407: real time    0.6730
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4621.36       4596.61

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5485: real time   15.9036


--------------------------------------- Iteration   2756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0863
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7070: real time    3.7073
       DOS:  cpu time    0.0022: real time    0.0039
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8360: real time    3.8860

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1793824E+00  (-0.4573859E-02)
 number of electron     895.9999577 magnetization 
 augmentation part      199.6898953 magnetization 

  free energy =  -0.143581698905E+04  energy without entropy=  -0.143582243589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0759
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5923: real time    3.5927
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7244: real time    3.7628

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7112970E-02  (-0.7906712E-02)
 number of electron     895.9999577 magnetization 
 augmentation part      199.6847525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1534  1.9600  1.8511  1.8511  1.7153  1.4405  1.2442  1.1078  1.1078  0.9753
  0.8560  0.8560  0.8828  0.6462  0.6462  0.6462  0.5210  0.5210  0.4253  0.4253
  0.4915  0.4915  0.3344  0.3344  0.2974  0.4303  0.4303  0.4691  0.4327  0.4327
  0.3435  0.3435  0.3861  0.3861  0.3860

  free energy =  -0.143582410202E+04  energy without entropy=  -0.143582961005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0843
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5173: real time    3.5176
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6486: real time    3.6971

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3562758E-03  (-0.5197787E-03)
 number of electron     895.9999577 magnetization 
 augmentation part      199.6841356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1726  1.9619  1.8612  1.8612  1.7180  1.4146  1.1976  1.1976  1.1809  1.0818
  0.8486  0.8486  0.6522  0.6522  0.8425  0.7095  0.4430  0.4430  0.5159  0.5159
  0.5207  0.5207  0.3378  0.3378  0.4303  0.4303  0.4445  0.4445  0.2930  0.4625
  0.3332  0.3332  0.4094  0.3758  0.3758  0.3853

  free energy =  -0.143582445829E+04  energy without entropy=  -0.143582974125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2756(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.1253
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3002: real time    2.3110
       DOS:  cpu time    0.0019: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.3630: real time    2.4646

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1111846E-04  (-0.7967474E-04)
 number of electron     895.9999577 magnetization 
 augmentation part      199.6841356 magnetization 

  free energy =  -0.143582446941E+04  energy without entropy=  -0.143583012052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0425: real time    0.0428
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.18225-16979.58873-17262.43709   221.26096  -387.16437  -198.02554
  Hartree  2573.92707  2729.84347  2551.87739    83.62883  -348.56307  -144.92894
  E(xc)   -3990.97277 -3991.77313 -3990.83438     2.15810    -1.66185     0.76196
  Local    2251.54920  1956.06485  2408.69523  -293.52843   745.66026   334.36469
  n-local -2672.79303 -2672.79303 -2672.79303     0.00000     0.00000     0.00000
  augment  1410.23769  1410.23769  1410.23769     0.00000     0.00000     0.00000
  Kinetic 10502.82477 10496.41537 10501.57249     3.23118    -6.19609    -0.01323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.04079   -27.22499   -29.31319    16.75064     2.07488    -7.84106
  in kB     -16.36721   -19.33949   -20.82286    11.89895     1.47391    -5.56996
  external pressure =      -18.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.12 kB
  Total+kin.     0.825      -0.277      -0.919      10.548      -0.046      -6.535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82446941 eV

  energy  without entropy=    -1435.83012052  energy(sigma->0) =    -1435.82635311
 
 d Force = 0.1873988E+00[ 0.486E-01, 0.326E+00]  d Energy = 0.1868319E+00 0.567E-03
 d Force = 0.4699759E+01[ 0.247E+01, 0.693E+01]  d Ewald  = 0.4698844E+01 0.915E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.824469  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.425782 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5350: real time    0.6431
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4620.66       4592.11

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5384: real time   15.9678


--------------------------------------- Iteration   2757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0959
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6987: real time    3.6991
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8280: real time    3.8848

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1711131E+00  (-0.4860442E-02)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6842514 magnetization 

  free energy =  -0.143599557138E+04  energy without entropy=  -0.143600338853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0676
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6181: real time    3.6184
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7495: real time    3.7814

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7378847E-02  (-0.8211565E-02)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6767693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.0223  2.0223  1.9903  1.6408  1.6408  1.6436  1.3975  1.3975  1.0140  1.0140
  0.6884  0.6884  0.9234  0.7807  0.7807  0.8269  0.8269  0.5326  0.5326  0.4308
  0.4308  0.5458  0.5458  0.2791  0.2791  0.3965  0.3965  0.3471  0.3471  0.4235
  0.4235  0.3361  0.4542  0.4542  0.3810  0.3810  0.4253  0.4253

  free energy =  -0.143600295023E+04  energy without entropy=  -0.143601156158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0702
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5227: real time    3.5230
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6542: real time    3.6888

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2393360E-03  (-0.5334013E-03)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6783944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.0158  2.0158  2.0029  1.7844  1.6119  1.6119  1.4059  1.4059  1.0010  1.0010
  0.7988  0.7988  0.9451  0.9451  0.8133  0.8133  0.7759  0.5375  0.5375  0.4326
  0.4326  0.2317  0.5480  0.5480  0.3627  0.3627  0.2962  0.2962  0.4373  0.4373
  0.3207  0.3941  0.3941  0.4557  0.4557  0.4174  0.4174  0.3827  0.3947

  free energy =  -0.143600318957E+04  energy without entropy=  -0.143601134129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2757(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0819
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    2.2551: real time    2.2553
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3200: real time    2.3664

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1388833E-04  (-0.6281102E-04)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6783944 magnetization 

  free energy =  -0.143600317568E+04  energy without entropy=  -0.143601143699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.08601-16987.88258-17251.24835   218.99591  -380.30273  -214.14379
  Hartree  2572.65798  2722.13642  2556.27200    82.50292  -345.11277  -155.16031
  E(xc)   -3990.72071 -3991.54072 -3990.75554     2.15536    -1.55271     0.57131
  Local    2259.68769  1971.68370  2393.40941  -291.07175   735.80730   361.40836
  n-local -2673.35144 -2673.35144 -2673.35144     0.00000     0.00000     0.00000
  augment  1410.25424  1410.25424  1410.25424     0.00000     0.00000     0.00000
  Kinetic 10503.04648 10495.75500 10501.20040     3.98843    -5.79522    -0.26384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.14324   -28.57686   -29.85076    16.57087     3.04387    -7.58828
  in kB     -17.15035   -20.29981   -21.20473    11.77126     2.16224    -5.39040
  external pressure =      -19.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.83 kB
  Total+kin.    -0.244      -1.242      -1.017      10.427       0.829      -6.846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.00317568 eV

  energy  without entropy=    -1436.01143699  energy(sigma->0) =    -1436.00592945
 
 d Force = 0.1791768E+00[ 0.412E-01, 0.317E+00]  d Energy = 0.1787063E+00 0.471E-03
 d Force = 0.5009725E+01[ 0.276E+01, 0.726E+01]  d Ewald  = 0.5008708E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.003176  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.604488 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5330: real time    0.6180
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4618.27       4592.95

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5218: real time   15.9302


--------------------------------------- Iteration   2758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0661
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6975: real time    3.6978
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8265: real time    3.8540

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1613309E+00  (-0.5248054E-02)
 number of electron     895.9999574 magnetization 
 augmentation part      199.6760946 magnetization 

  free energy =  -0.143616452047E+04  energy without entropy=  -0.143617542163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0718
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.6042: real time    3.6045
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7422: real time    3.7724

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7102479E-02  (-0.8059225E-02)
 number of electron     895.9999574 magnetization 
 augmentation part      199.6680649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8156
  1.9713  1.9713  1.8065  1.7992  1.7422  1.7422  1.2999  1.2999  1.0731  1.0731
  0.9415  0.9415  1.0541  0.9529  0.7493  0.7493  0.4217  0.4217  0.5850  0.5469
  0.5469  0.4198  0.4198  0.2510  0.2634  0.2976  0.3435  0.3435  0.4331  0.4331
  0.4800  0.4161  0.4161  0.3586  0.3741  0.4210

  free energy =  -0.143617162295E+04  energy without entropy=  -0.143618437715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0703
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5345: real time    3.5348
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6638: real time    3.6991

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1400371E-03  (-0.6004805E-03)
 number of electron     895.9999574 magnetization 
 augmentation part      199.6714741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  1.9173  1.9173  1.9448  1.7554  1.7554  1.7463  1.4459  1.4459  1.1014  1.1014
  1.0360  0.8702  0.8702  0.8919  0.8919  0.8074  0.6461  0.4170  0.4170  0.5590
  0.5590  0.4557  0.4557  0.2494  0.2804  0.3517  0.3517  0.3146  0.3146  0.4906
  0.3673  0.3673  0.4507  0.4270  0.4270  0.4018  0.4018

  free energy =  -0.143617176299E+04  energy without entropy=  -0.143618354097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2758(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0695
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.7001: real time    2.7004
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    2.8298: real time    2.8643

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.2557361E-05  (-0.1018687E-03)
 number of electron     895.9999574 magnetization 
 augmentation part      199.6719362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8266
  2.1105  1.9577  1.9577  1.7502  1.7502  1.6130  1.4676  1.4676  1.2433  1.2433
  1.0119  1.0119  0.9801  0.8657  0.8657  0.8525  0.6478  0.4216  0.4216  0.5862
  0.5862  0.4978  0.4978  0.2543  0.4733  0.4733  0.3752  0.3752  0.2812  0.4186
  0.4186  0.3567  0.3567  0.3064  0.3214  0.3537  0.4375  0.3991

  free energy =  -0.143617176555E+04  energy without entropy=  -0.143618417446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2758(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0871
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    1.9908: real time    1.9910
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0721: real time    2.1056

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3102553E-04  (-0.2641437E-04)
 number of electron     895.9999574 magnetization 
 augmentation part      199.6719362 magnetization 

  free energy =  -0.143617173452E+04  energy without entropy=  -0.143618396231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.08835-16996.94281-17239.41518   215.22717  -373.24402  -230.64159
  Hartree  2571.47663  2714.09873  2561.09245    80.70636  -341.41048  -166.01947
  E(xc)   -3990.53732 -3991.34857 -3990.70863     2.16799    -1.46018     0.37337
  Local    2267.93393  1988.56353  2377.23333  -286.56629   725.33913   389.43387
  n-local -2674.08583 -2674.08583 -2674.08583     0.00000     0.00000     0.00000
  augment  1410.22444  1410.22444  1410.22444     0.00000     0.00000     0.00000
  Kinetic 10503.54618 10495.14245 10500.91158     4.69171    -5.24437    -0.47929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.16180   -29.97955   -30.37932    16.22695     3.98008    -7.33311
  in kB     -17.87389   -21.29622   -21.58020    11.52695     2.82728    -5.20913
  external pressure =      -20.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -1.53 kB
  Total+kin.    -1.239      -2.274      -1.093      10.196       1.690      -7.169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.17173452 eV

  energy  without entropy=    -1436.18396231  energy(sigma->0) =    -1436.17581045
 
 d Force = 0.1692880E+00[ 0.318E-01, 0.307E+00]  d Energy = 0.1685588E+00 0.729E-03
 d Force = 0.5230034E+01[ 0.296E+01, 0.750E+01]  d Ewald  = 0.5228956E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1574


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.171735  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.773047 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5418: real time    0.6171
    FEWALD:  cpu time    0.0078: real time    0.0100

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4618.41       4591.41

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   18.1036: real time   18.4694


--------------------------------------- Iteration   2759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0769
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7795: real time    3.7798
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9092: real time    3.9461

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1486401E+00  (-0.5479696E-02)
 number of electron     895.9999609 magnetization 
 augmentation part      199.6720147 magnetization 

  free energy =  -0.143632040562E+04  energy without entropy=  -0.143633994125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0884
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5954: real time    3.5957
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7265: real time    3.7787

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7303020E-02  (-0.8398766E-02)
 number of electron     895.9999609 magnetization 
 augmentation part      199.6691855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  1.9462  1.8481  1.8481  1.8002  1.6311  1.6311  1.3883  1.2782  1.2782  1.1524
  0.9065  0.9065  0.8466  0.7326  0.7326  0.6876  0.6876  0.5506  0.5506  0.4095
  0.4095  0.4918  0.4918  0.3896  0.3896  0.2799  0.3143  0.3143  0.3125  0.4412
  0.4412  0.3625  0.3625  0.3982  0.3538

  free energy =  -0.143632770864E+04  energy without entropy=  -0.143634619820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0733
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5867: real time    3.5870
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7173: real time    3.7547

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2969873E-03  (-0.6039383E-03)
 number of electron     895.9999609 magnetization 
 augmentation part      199.6713216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  2.0566  2.0566  1.8488  1.7728  1.7728  1.3483  1.3483  1.3211  1.3211  1.1359
  0.9655  0.9655  0.7541  0.7541  0.7703  0.6848  0.6848  0.6980  0.5530  0.5530
  0.4110  0.4110  0.5284  0.4208  0.4208  0.3798  0.3798  0.2709  0.3047  0.3047
  0.3326  0.3326  0.3530  0.4436  0.4122  0.4122

  free energy =  -0.143632800563E+04  energy without entropy=  -0.143634667916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2759(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0845
    SETDIJ:  cpu time    0.0263: real time    0.0287
     EDDAV:  cpu time    2.4815: real time    2.4817
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5467: real time    2.5973

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) : 0.1120739E-04  (-0.8940660E-04)
 number of electron     895.9999609 magnetization 
 augmentation part      199.6713216 magnetization 

  free energy =  -0.143632799442E+04  energy without entropy=  -0.143634665608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.01260-17006.71554-17227.08296   209.99399  -366.10120  -247.36350
  Hartree  2570.07870  2706.45542  2565.39257    78.34495  -337.81393  -176.92575
  E(xc)   -3990.38502 -3991.17319 -3990.67715     2.19324    -1.38716     0.18326
  Local    2276.47366  2005.81314  2361.17255  -280.12057   714.78704   417.69796
  n-local -2675.00048 -2675.00048 -2675.00048     0.00000     0.00000     0.00000
  augment  1410.22687  1410.22687  1410.22687     0.00000     0.00000     0.00000
  Kinetic 10504.25773 10494.64887 10500.79357     5.31720    -4.56546    -0.71250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.99262   -31.37639   -30.80651    15.72881     4.91930    -7.12054
  in kB     -18.46407   -22.28848   -21.88366    11.17309     3.49446    -5.05814
  external pressure =      -20.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.17 kB
  Total+kin.    -2.082      -3.329      -1.088       9.862       2.561      -7.525


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.32799442 eV

  energy  without entropy=    -1436.34665608  energy(sigma->0) =    -1436.33421497
 
 d Force = 0.1569882E+00[ 0.195E-01, 0.294E+00]  d Energy = 0.1562599E+00 0.728E-03
 d Force = 0.5365389E+01[ 0.308E+01, 0.765E+01]  d Ewald  = 0.5364295E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.327994  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.929307 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5240: real time    0.6009
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4620.66       4590.98

    ORTHCH:  cpu time    0.2530: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.8346: real time   16.1951


--------------------------------------- Iteration   2760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0785
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7538: real time    3.7541
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9216

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1333237E+00  (-0.6011664E-02)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6743180 magnetization 

  free energy =  -0.143646132930E+04  energy without entropy=  -0.143648783768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6499: real time    3.6502
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8155

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8124886E-02  (-0.9072557E-02)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6717572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8213
  2.1845  2.0874  1.9385  1.7181  1.6623  1.6623  1.2871  1.2871  1.3141  1.0781
  1.0781  1.0525  0.7454  0.7454  0.8325  0.7662  0.7662  0.7228  0.7228  0.4037
  0.4037  0.5413  0.5413  0.5547  0.4204  0.4204  0.2683  0.3629  0.3629  0.3091
  0.3091  0.3354  0.3354  0.3502  0.3502  0.4471  0.4209  0.4209

  free energy =  -0.143646945419E+04  energy without entropy=  -0.143649622715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0721
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.5570: real time    3.5573
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6866: real time    3.7228

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.2768804E-03  (-0.5727340E-03)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6720266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8144
  2.2391  1.9971  1.9971  1.8364  1.6173  1.6173  1.3077  1.3077  1.2839  1.1318
  1.1318  0.7962  0.7962  0.9224  0.9224  0.7272  0.7272  0.7134  0.7134  0.5388
  0.5388  0.4149  0.4149  0.5319  0.5319  0.2316  0.4140  0.4140  0.3595  0.3595
  0.3061  0.3061  0.4224  0.4224  0.3516  0.3516  0.3372  0.3372  0.3904

  free energy =  -0.143646973107E+04  energy without entropy=  -0.143649656414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2760(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0818
    SETDIJ:  cpu time    0.0246: real time    0.0252
     EDDAV:  cpu time    2.2531: real time    2.2534
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3162: real time    2.3627

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1919939E-04  (-0.6060870E-04)
 number of electron     895.9999612 magnetization 
 augmentation part      199.6720266 magnetization 

  free energy =  -0.143646975027E+04  energy without entropy=  -0.143649661741E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.70088-17017.10874-17214.42144   203.34114  -359.00538  -264.13582
  Hartree  2568.54237  2698.15547  2570.35531    75.36978  -333.99107  -188.09840
  E(xc)   -3990.27097 -3991.02240 -3990.65421     2.23308    -1.33687    -0.01073
  Local    2285.05233  2024.45109  2344.22117  -271.64434   703.90677   446.19475
  n-local -2676.01073 -2676.01073 -2676.01073     0.00000     0.00000     0.00000
  augment  1410.25493  1410.25493  1410.25493     0.00000     0.00000     0.00000
  Kinetic 10505.13831 10494.28321 10500.72906     5.78397    -3.78035    -0.91689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.62612   -32.62865   -31.15738    15.08362     5.79310    -6.96708
  in kB     -18.91409   -23.17803   -22.13290    10.71477     4.11518    -4.94912
  external pressure =      -21.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.70 kB
  Total+kin.    -2.763      -4.307      -1.028       9.425       3.388      -7.919


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46975027 eV

  energy  without entropy=    -1436.49661741  energy(sigma->0) =    -1436.47870598
 
 d Force = 0.1422697E+00[ 0.492E-02, 0.280E+00]  d Energy = 0.1417559E+00 0.514E-03
 d Force = 0.5420929E+01[ 0.313E+01, 0.771E+01]  d Ewald  = 0.5419865E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1433


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.469750  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.071063 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5438: real time    0.6693
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4618.69       4590.14

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6386: real time   16.0387


--------------------------------------- Iteration   2761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0668
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.7813: real time    3.7817
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9163: real time    3.9394

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1170289E+00  (-0.5743986E-02)
 number of electron     895.9999619 magnetization 
 augmentation part      199.6792520 magnetization 

  free energy =  -0.143658675997E+04  energy without entropy=  -0.143662171943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0764
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6030: real time    3.6033
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7323: real time    3.7727

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8129520E-02  (-0.8844227E-02)
 number of electron     895.9999619 magnetization 
 augmentation part      199.6726176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  1.9898  1.9898  1.9814  1.9814  1.6988  1.2636  1.2636  1.1264  1.1264  1.1562
  1.1562  0.8451  0.8451  0.8716  0.6085  0.6085  0.6886  0.6886  0.4054  0.4054
  0.5507  0.3753  0.3753  0.3512  0.3512  0.3107  0.3107  0.4643  0.4643  0.3928
  0.3928  0.4335  0.4335  0.3484  0.3484  0.3206

  free energy =  -0.143659488949E+04  energy without entropy=  -0.143662968301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0884
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4485: real time    3.4489
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5792: real time    3.6314

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2537760E-03  (-0.5995844E-03)
 number of electron     895.9999619 magnetization 
 augmentation part      199.6742270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.0113  2.0113  1.9820  1.9820  1.6989  1.3036  1.3036  1.1582  1.1582  0.9510
  0.9510  1.0650  1.0650  0.9288  0.6087  0.6087  0.6976  0.6976  0.2830  0.2830
  0.5800  0.4510  0.4510  0.4629  0.4629  0.3498  0.3498  0.3396  0.3396  0.4127
  0.4127  0.2947  0.2947  0.4332  0.3934  0.3934  0.3330

  free energy =  -0.143659514326E+04  energy without entropy=  -0.143663022542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2761(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2983: real time    2.2985
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3719: real time    2.3975

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3058706E-04  (-0.6926742E-04)
 number of electron     895.9999619 magnetization 
 augmentation part      199.6742270 magnetization 

  free energy =  -0.143659517385E+04  energy without entropy=  -0.143663032656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.01763-17027.99681-17201.61979   195.31654  -352.09958  -280.77464
  Hartree  2567.27204  2689.85609  2575.07301    71.80952  -330.21645  -199.03057
  E(xc)   -3990.19488 -3990.90770 -3990.65531     2.28367    -1.30721    -0.20158
  Local    2293.16819  2043.63764  2327.42664  -261.18694   693.09928   474.25291
  n-local -2677.01236 -2677.01236 -2677.01236     0.00000     0.00000     0.00000
  augment  1410.26200  1410.26200  1410.26200     0.00000     0.00000     0.00000
  Kinetic 10506.02802 10494.06431 10500.73277     6.09732    -2.92898    -1.10412
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.12609   -33.72831   -31.42451    14.32011     6.54706    -6.85799
  in kB     -19.26924   -23.95918   -22.32266    10.17241     4.65076    -4.87163
  external pressure =      -21.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.15 kB
  Total+kin.    -3.323      -5.198      -0.914       8.906       4.130      -8.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.59517385 eV

  energy  without entropy=    -1436.63032656  energy(sigma->0) =    -1436.60689142
 
 d Force = 0.1258210E+00[-0.113E-01, 0.263E+00]  d Energy = 0.1254236E+00 0.397E-03
 d Force = 0.5404025E+01[ 0.310E+01, 0.771E+01]  d Ewald  = 0.5403049E+01 0.976E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.595174  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.196486 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5405: real time    0.6057
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4619.11       4593.23

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5643: real time   15.8447


--------------------------------------- Iteration   2762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0684
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7142: real time    3.7146
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8449: real time    3.8736

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9925573E-01  (-0.4841667E-02)
 number of electron     895.9999632 magnetization 
 augmentation part      199.6779452 magnetization 

  free energy =  -0.143669439899E+04  energy without entropy=  -0.143673578689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0749
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5876: real time    3.5880
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7173: real time    3.7579

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7381050E-02  (-0.8152664E-02)
 number of electron     895.9999632 magnetization 
 augmentation part      199.6779651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  1.9950  1.9950  1.9535  1.9535  1.8035  1.2869  1.2869  1.1012  1.1012  1.1471
  1.1471  1.0274  1.0274  1.0189  0.5885  0.5885  0.6684  0.6684  0.4393  0.4393
  0.5729  0.5729  0.6280  0.2380  0.4039  0.4039  0.3615  0.3615  0.4790  0.4790
  0.4306  0.4306  0.3169  0.3169  0.3645  0.3645  0.3558  0.3558  0.3550

  free energy =  -0.143670178004E+04  energy without entropy=  -0.143674323396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1064
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4652: real time    3.4655
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5968: real time    3.6670

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3692783E-03  (-0.4811549E-03)
 number of electron     895.9999632 magnetization 
 augmentation part      199.6775329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1027  2.1027  2.1094  1.7676  1.4439  1.4439  1.3190  1.1160  1.1160  1.0011
  1.0011  0.5909  0.5909  0.7527  0.7527  0.6143  0.6143  0.5970  0.5970  0.5654
  0.4869  0.4869  0.2403  0.4406  0.4406  0.3970  0.3970  0.3458  0.3458  0.3077
  0.3077  0.4006  0.3440  0.3440  0.3456

  free energy =  -0.143670214932E+04  energy without entropy=  -0.143674373496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2762(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0669
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2223: real time    2.2225
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2939: real time    2.3176

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3630287E-04  (-0.5744383E-04)
 number of electron     895.9999632 magnetization 
 augmentation part      199.6775329 magnetization 

  free energy =  -0.143670218562E+04  energy without entropy=  -0.143674375271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0636: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17167.84900-17039.22322-17188.88164   185.97139  -345.53608  -297.09196
  Hartree  2565.68140  2682.00166  2579.72561    67.56179  -326.66015  -209.83165
  E(xc)   -3990.14279 -3990.81667 -3990.67005     2.34318    -1.29472    -0.38719
  Local    2301.26967  2062.73303  2310.74902  -248.68110   682.75387   501.80457
  n-local -2677.98066 -2677.98066 -2677.98066     0.00000     0.00000     0.00000
  augment  1410.28561  1410.28561  1410.28561     0.00000     0.00000     0.00000
  Kinetic 10506.87803 10493.99872 10500.79434     6.24985    -2.04696    -1.27875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.48922   -34.63301   -31.60925    13.44511     7.21596    -6.78499
  in kB     -19.52719   -24.60184   -22.45389     9.55084     5.12591    -4.81977
  external pressure =      -22.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.49 kB
  Total+kin.    -3.756      -5.970      -0.755       8.307       4.807      -8.755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70218562 eV

  energy  without entropy=    -1436.74375271  energy(sigma->0) =    -1436.71604132
 
 d Force = 0.1075839E+00[-0.297E-01, 0.245E+00]  d Energy = 0.1070118E+00 0.572E-03
 d Force = 0.5320675E+01[ 0.300E+01, 0.764E+01]  d Ewald  = 0.5319815E+01 0.860E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1521


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.702186  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.303498 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5478: real time    0.6782
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4619.67       4593.52

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4319: real time   15.8648


--------------------------------------- Iteration   2763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0783
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7435: real time    3.7438
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8752: real time    3.9105

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7980920E-01  (-0.4482820E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6855496 magnetization 

  free energy =  -0.143678195852E+04  energy without entropy=  -0.143682605216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5891: real time    3.5895
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7210: real time    3.7546

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7431988E-02  (-0.8144150E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6790058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1881  2.0860  2.0860  1.5879  1.5390  1.5390  1.3732  1.3732  1.2047  1.1429
  1.0304  0.5469  0.5469  0.7606  0.7606  0.6936  0.6936  0.6209  0.6209  0.5722
  0.5722  0.4698  0.4698  0.4738  0.4738  0.2471  0.3866  0.3866  0.3110  0.3110
  0.3500  0.3500  0.4033  0.4033  0.3452  0.3452  0.3479

  free energy =  -0.143678939051E+04  energy without entropy=  -0.143683367120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0787
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3893: real time    3.3896
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5187: real time    3.5629

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3262125E-03  (-0.4788451E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6807051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.2262  2.0638  2.0638  1.7128  1.5360  1.4841  1.4841  1.2226  1.1699  1.1699
  0.9140  0.9140  0.5639  0.5639  0.7700  0.7700  0.6753  0.6753  0.6998  0.5910
  0.5624  0.5624  0.4378  0.4378  0.4633  0.4633  0.2506  0.3971  0.3971  0.3436
  0.3436  0.3161  0.3161  0.4143  0.4047  0.3423  0.3423  0.3513

  free energy =  -0.143678971672E+04  energy without entropy=  -0.143683393540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2763(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0762
    SETDIJ:  cpu time    0.0263: real time    0.0269
     EDDAV:  cpu time    2.2011: real time    2.2014
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2661: real time    2.3056

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3822431E-04  (-0.5635287E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6807051 magnetization 

  free energy =  -0.143678975495E+04  energy without entropy=  -0.143683398217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0065
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.10863-17050.60132-17176.42093   175.35645  -339.47263  -312.90203
  Hartree  2564.36783  2674.11798  2583.90563    62.69316  -323.18488  -220.12801
  E(xc)   -3990.12145 -3990.75668 -3990.70434     2.40728    -1.30005    -0.56700
  Local    2308.64483  2081.97254  2294.73186  -234.21428   672.84828   528.26089
  n-local -2678.85853 -2678.85853 -2678.85853     0.00000     0.00000     0.00000
  augment  1410.28598  1410.28598  1410.28598     0.00000     0.00000     0.00000
  Kinetic 10507.62676 10494.09194 10500.90874     6.24338    -1.15040    -1.43558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.79469   -35.37957   -31.78307    12.48599     7.74032    -6.77173
  in kB     -19.74419   -25.13216   -22.57737     8.86953     5.49840    -4.81035
  external pressure =      -22.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.79 kB
  Total+kin.    -4.115      -6.643      -0.607       7.646       5.373      -9.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.78975495 eV

  energy  without entropy=    -1436.83398217  energy(sigma->0) =    -1436.80449735
 
 d Force = 0.8778940E-01[-0.494E-01, 0.225E+00]  d Energy = 0.8756932E-01 0.220E-03
 d Force = 0.5177713E+01[ 0.285E+01, 0.750E+01]  d Ewald  = 0.5177010E+01 0.704E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.789755  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.391068 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5416: real time    0.6070
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4619.39       4593.23

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3519: real time   15.6842


--------------------------------------- Iteration   2764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0861
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7792: real time    3.7796
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9126: real time    3.9573

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5793706E-01  (-0.5935400E-02)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6854637 magnetization 

  free energy =  -0.143684765378E+04  energy without entropy=  -0.143688964852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0723
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5856: real time    3.5859
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7165: real time    3.7522

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8707668E-02  (-0.9403649E-02)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6819459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.1866  1.9804  1.8193  1.8193  1.5871  1.5871  1.2548  1.2548  1.0848  0.9915
  0.9915  0.8734  0.8734  0.6709  0.6709  0.5774  0.5774  0.6180  0.6180  0.5103
  0.5103  0.4507  0.4507  0.2477  0.2543  0.3764  0.3764  0.3132  0.3132  0.3244
  0.4075  0.4075  0.3851  0.3851  0.3680

  free energy =  -0.143685636144E+04  energy without entropy=  -0.143689852618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0763
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4201: real time    3.4204
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5512: real time    3.5911

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4381400E-03  (-0.5661003E-03)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6835805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.1833  1.9690  1.7724  1.7724  1.5591  1.5591  1.5310  1.4747  1.0824  1.0824
  0.8830  0.8830  0.7112  0.7112  0.7626  0.5576  0.5576  0.6729  0.6729  0.4544
  0.4544  0.4910  0.4910  0.3745  0.3745  0.2428  0.2549  0.4008  0.4008  0.4418
  0.3160  0.3160  0.3136  0.3901  0.3901  0.3664

  free energy =  -0.143685679958E+04  energy without entropy=  -0.143689893446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2764(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0684
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.3060: real time    2.3063
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3689: real time    2.4017

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2187490E-04  (-0.6987718E-04)
 number of electron     895.9999656 magnetization 
 augmentation part      199.6835805 magnetization 

  free energy =  -0.143685682146E+04  energy without entropy=  -0.143689878162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.73319-17061.92373-17164.45441   163.52278  -334.06754  -328.02604
  Hartree  2563.14668  2666.68829  2588.12503    57.12561  -319.99375  -230.05228
  E(xc)   -3990.12109 -3990.72224 -3990.74666     2.47242    -1.31897    -0.73919
  Local    2315.45687  2100.70800  2279.15804  -217.74209   663.80767   553.60122
  n-local -2679.62710 -2679.62710 -2679.62710     0.00000     0.00000     0.00000
  augment  1410.29090  1410.29090  1410.29090     0.00000     0.00000     0.00000
  Kinetic 10508.22447 10494.34350 10500.99789     6.07098    -0.26887    -1.56553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.99394   -35.87386   -31.88780    11.44970     8.15853    -6.78182
  in kB     -19.88573   -25.48329   -22.65176     8.13339     5.79548    -4.81752
  external pressure =      -22.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.98 kB
  Total+kin.    -4.365      -7.146      -0.436       6.925       5.851      -9.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.85682146 eV

  energy  without entropy=    -1436.89878162  energy(sigma->0) =    -1436.87080818
 
 d Force = 0.6728637E-01[-0.696E-01, 0.204E+00]  d Energy = 0.6706651E-01 0.220E-03
 d Force = 0.4981252E+01[ 0.265E+01, 0.732E+01]  d Ewald  = 0.4980702E+01 0.550E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.856821  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.458134 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5359: real time    0.6366
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4622.20       4591.97

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5056: real time   15.8532


--------------------------------------- Iteration   2765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.1180
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7171: real time    3.7174
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8468: real time    3.9243

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3696062E-01  (-0.6709336E-02)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6907456 magnetization 

  free energy =  -0.143689376020E+04  energy without entropy=  -0.143692838030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0717
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.6136: real time    3.6139
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7442: real time    3.7831

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9093261E-02  (-0.9776457E-02)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6873289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.1700  1.9843  1.8451  1.8451  1.7947  1.6256  1.6256  1.2875  1.0208  1.0208
  1.0299  1.0299  1.0394  0.6294  0.6294  0.6916  0.6916  0.6692  0.4342  0.4342
  0.5433  0.4911  0.4911  0.3794  0.3794  0.2575  0.2768  0.2768  0.4662  0.4662
  0.3150  0.3150  0.4446  0.4446  0.3791  0.3791  0.3843  0.3843

  free energy =  -0.143690285346E+04  energy without entropy=  -0.143693766381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2765(   3)  ---------------------------------------


    POTLOK:  cpu time    1.8630: real time    2.5501
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4772: real time    3.4776
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    5.4339: real time    6.1196

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4486179E-03  (-0.5583387E-03)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6868467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.0987  2.0987  1.9104  1.9104  1.8555  1.5638  1.5638  1.4036  1.4036  1.1423
  1.1423  0.9168  0.9168  0.7006  0.7006  0.6880  0.6880  0.7179  0.4576  0.4576
  0.5887  0.4780  0.4780  0.4716  0.4716  0.2793  0.2793  0.2739  0.2739  0.3628
  0.3628  0.3834  0.3834  0.4430  0.3207  0.3799  0.3799  0.3866  0.3866

  free energy =  -0.143690330208E+04  energy without entropy=  -0.143693821087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2765(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0816
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    2.2418: real time    2.2420
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3062: real time    2.3525

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4856673E-04  (-0.6239986E-04)
 number of electron     895.9999561 magnetization 
 augmentation part      199.6868467 magnetization 

  free energy =  -0.143690335065E+04  energy without entropy=  -0.143693814415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5511: real time    0.5514
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.68673-17072.96638-17153.19279   150.52443  -329.47381  -342.29640
  Hartree  2561.99484  2659.79966  2591.67519    50.90684  -317.35432  -239.28001
  E(xc)   -3990.15444 -3990.72684 -3990.81578     2.53509    -1.34660    -0.90067
  Local    2321.64090  2118.54109  2264.91418  -199.37400   656.11400   577.35522
  n-local -2680.21055 -2680.21055 -2680.21055     0.00000     0.00000     0.00000
  augment  1410.26845  1410.26845  1410.26845     0.00000     0.00000     0.00000
  Kinetic 10508.57600 10494.68221 10501.08074     5.74910     0.57584    -1.64256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.20301   -36.24383   -31.91204    10.34145     8.51510    -6.76441
  in kB     -20.03424   -25.74611   -22.66898     7.34614     6.04877    -4.80516
  external pressure =      -22.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.13 kB
  Total+kin.    -4.586      -7.566      -0.238       6.145       6.270     -10.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.90335065 eV

  energy  without entropy=    -1436.93814415  energy(sigma->0) =    -1436.91494848
 
 d Force = 0.4680829E-01[-0.895E-01, 0.183E+00]  d Energy = 0.4652919E-01 0.279E-03
 d Force = 0.4734895E+01[ 0.239E+01, 0.708E+01]  d Ewald  = 0.4734523E+01 0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.903351  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.504663 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5324: real time    0.6322
    FEWALD:  cpu time    0.0090: real time    0.0113

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4621.36       4594.22

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   17.2811: real time   18.3307


--------------------------------------- Iteration   2766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0647
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6912: real time    3.6916
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8182: real time    3.8454

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1790967E-01  (-0.5770255E-02)
 number of electron     895.9999554 magnetization 
 augmentation part      199.6903797 magnetization 

  free energy =  -0.143692121175E+04  energy without entropy=  -0.143694487858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0660
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5986: real time    3.5989
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7357: real time    3.7587

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7818815E-02  (-0.8583185E-02)
 number of electron     895.9999554 magnetization 
 augmentation part      199.6890393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8297
  2.3176  2.0749  2.0749  1.9313  1.6899  1.6899  1.5534  1.5534  1.3951  0.9670
  0.9670  0.7077  0.7077  0.7219  0.7219  0.5775  0.5775  0.4305  0.4305  0.5705
  0.5705  0.4404  0.4404  0.2610  0.2610  0.2732  0.3711  0.3711  0.4955  0.4562
  0.4562  0.3273  0.3273  0.3946  0.3946  0.3677

  free energy =  -0.143692903057E+04  energy without entropy=  -0.143695202791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4010: real time    3.4013
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    3.5272: real time    3.5767

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3196476E-03  (-0.5473375E-03)
 number of electron     895.9999554 magnetization 
 augmentation part      199.6891627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8266
  2.3195  2.0396  2.0396  1.9673  1.6989  1.5615  1.5615  1.5131  1.5131  1.0770
  1.0770  0.7095  0.7095  0.7937  0.6244  0.6244  0.7139  0.4257  0.4257  0.5754
  0.5754  0.4916  0.4916  0.2633  0.2633  0.2577  0.3686  0.3686  0.4918  0.4535
  0.4535  0.3357  0.3357  0.3453  0.3453  0.3871  0.3861

  free energy =  -0.143692935022E+04  energy without entropy=  -0.143695277342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2766(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0473
     EDDAV:  cpu time    2.3169: real time    2.3200
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3880: real time    2.4336

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3253476E-04  (-0.7070688E-04)
 number of electron     895.9999554 magnetization 
 augmentation part      199.6891627 magnetization 

  free energy =  -0.143692938275E+04  energy without entropy=  -0.143695276363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5519: real time    0.5521
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.95646-17083.49448-17142.84077   136.41576  -325.83557  -355.56265
  Hartree  2560.75042  2653.32947  2594.86595    43.91816  -315.02570  -247.79780
  E(xc)   -3990.20187 -3990.74554 -3990.88679     2.59210    -1.38065    -1.05020
  Local    2327.32814  2135.41876  2251.82364  -178.99813   649.64028   599.32481
  n-local -2680.70478 -2680.70478 -2680.70478     0.00000     0.00000     0.00000
  augment  1410.25479  1410.25479  1410.25479     0.00000     0.00000     0.00000
  Kinetic 10508.81148 10495.18084 10501.25200     5.28601     1.36232    -1.67539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.34977   -36.39242   -31.86744     9.21390     8.76066    -6.76122
  in kB     -20.13849   -25.85166   -22.63730     6.54517     6.22321    -4.80289
  external pressure =      -22.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.19 kB
  Total+kin.    -4.727      -7.830      -0.026       5.341       6.592     -10.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92938275 eV

  energy  without entropy=    -1436.95276363  energy(sigma->0) =    -1436.93717638
 
 d Force = 0.2625119E-01[-0.110E+00, 0.163E+00]  d Energy = 0.2603210E-01 0.219E-03
 d Force = 0.4445939E+01[ 0.210E+01, 0.680E+01]  d Ewald  = 0.4445734E+01 0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.929383  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.530695 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5287: real time    0.6422
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4620.52       4592.67

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4121: real time   15.7752


--------------------------------------- Iteration   2767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7783: real time    3.7786
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    3.9338

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3004086E-02  (-0.5799074E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.6960610 magnetization 

  free energy =  -0.143692634613E+04  energy without entropy=  -0.143693504568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    3.6237: real time    3.6261
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7562: real time    3.7892

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7942699E-02  (-0.8691341E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.6916429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  2.3152  2.0573  2.0573  1.9140  1.6082  1.6082  1.6362  1.6362  1.5354  1.1577
  1.1577  0.6569  0.6569  0.7432  0.7432  0.7858  0.6158  0.6158  0.7022  0.4255
  0.4255  0.5762  0.4750  0.4750  0.5229  0.5229  0.3693  0.3693  0.2635  0.2635
  0.2636  0.2636  0.3977  0.3977  0.4578  0.3466  0.3466  0.4130  0.3961

  free energy =  -0.143693428883E+04  energy without entropy=  -0.143694337200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4074: real time    3.4077
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5455: real time    3.5704

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3906323E-03  (-0.5211142E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.6935190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.3404  1.9829  1.9829  1.9627  1.5987  1.5987  1.2895  1.2895  1.1650  0.9991
  0.8006  0.8006  0.7135  0.7135  0.7370  0.7370  0.6486  0.4975  0.4975  0.3986
  0.3986  0.2514  0.2514  0.2577  0.4418  0.4418  0.3224  0.3224  0.3873  0.3873
  0.3515  0.5164  0.4936  0.4376  0.4376

  free energy =  -0.143693467946E+04  energy without entropy=  -0.143694382516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2767(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0637
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1838: real time    2.1841
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2484: real time    2.2764

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1918044E-04  (-0.6056181E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.6935190 magnetization 

  free energy =  -0.143693469864E+04  energy without entropy=  -0.143694391006E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.54962-17093.27211-17133.58682   121.25496  -323.28267  -367.69123
  Hartree  2559.57278  2647.63992  2597.54813    36.20567  -313.19250  -255.31417
  E(xc)   -3990.26386 -3990.78279 -3990.95606     2.63731    -1.41326    -1.18683
  Local    2332.38800  2150.70444  2240.29336  -156.74970   644.76596   619.07861
  n-local -2681.08190 -2681.08190 -2681.08190     0.00000     0.00000     0.00000
  augment  1410.25268  1410.25268  1410.25268     0.00000     0.00000     0.00000
  Kinetic 10508.88287 10495.82533 10501.48544     4.70687     2.05629    -1.65410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.43054   -36.34591   -31.67666     8.05511     8.93382    -6.76771
  in kB     -20.19587   -25.81861   -22.50177     5.72201     6.34621    -4.80750
  external pressure =      -22.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.16 kB
  Total+kin.    -4.787      -7.951       0.253       4.501       6.844     -10.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.93469864 eV

  energy  without entropy=    -1436.94391006  energy(sigma->0) =    -1436.93776911
 
 d Force = 0.5592923E-02[-0.130E+00, 0.142E+00]  d Energy = 0.5315891E-02 0.277E-03
 d Force = 0.4116999E+01[ 0.176E+01, 0.647E+01]  d Ewald  = 0.4116952E+01 0.471E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.934699  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.536011 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5238: real time    0.6090
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4617.00       4592.11

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3898: real time   15.6864


--------------------------------------- Iteration   2768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1017
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7629: real time    3.7632
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9545

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2465407E-01  (-0.6132969E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6987575 magnetization 

  free energy =  -0.143691002539E+04  energy without entropy=  -0.143690431723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6219: real time    3.6222
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0577: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7582: real time    3.7792

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8326867E-02  (-0.9009863E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6964284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.3371  2.0443  2.0443  1.9526  1.5777  1.5777  1.3483  1.3483  1.2213  0.9270
  0.9270  0.9108  0.8535  0.8535  0.6881  0.6881  0.7802  0.6180  0.6180  0.4558
  0.4558  0.5504  0.2586  0.2586  0.4601  0.4601  0.4766  0.2843  0.3711  0.3711
  0.3224  0.3224  0.4186  0.4186  0.3911  0.3911  0.3480

  free energy =  -0.143691835226E+04  energy without entropy=  -0.143691288170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0671: real time    0.1048
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4052: real time    3.4060
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5659: real time    3.6050

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4130792E-03  (-0.5618721E-03)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6977093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.3368  2.0461  2.0461  2.0062  1.5597  1.5597  1.5591  1.4203  1.1425  1.1425
  0.9107  0.9107  0.8295  0.8295  0.6967  0.6967  0.7133  0.6427  0.6427  0.4567
  0.4567  0.4482  0.4482  0.2541  0.2541  0.5226  0.4930  0.4595  0.4595  0.2809
  0.3242  0.3242  0.4215  0.3755  0.3851  0.3851  0.3867  0.3867

  free energy =  -0.143691876534E+04  energy without entropy=  -0.143691315244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2768(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3373: real time    2.3376
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4023: real time    2.4288

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3573129E-04  (-0.6883015E-04)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6977093 magnetization 

  free energy =  -0.143691880107E+04  energy without entropy=  -0.143691321886E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.49106-17102.06659-17125.60147   105.10534  -321.92617  -378.56882
  Hartree  2558.54018  2642.91463  2599.56828    27.83370  -312.15213  -262.10925
  E(xc)   -3990.33631 -3990.83180 -3991.01489     2.66988    -1.44435    -1.30734
  Local    2336.83471  2164.06886  2230.74951  -132.76169   641.90852   636.82407
  n-local -2681.37211 -2681.37211 -2681.37211     0.00000     0.00000     0.00000
  augment  1410.28118  1410.28118  1410.28118     0.00000     0.00000     0.00000
  Kinetic 10508.78312 10496.58728 10501.79814     4.02751     2.64816    -1.56652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.39177   -36.05003   -31.22285     6.87474     9.03402    -6.72786
  in kB     -20.16833   -25.60843   -22.17941     4.88353     6.41739    -4.77919
  external pressure =      -22.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.98 kB
  Total+kin.    -4.731      -7.887       0.677       3.628       7.023     -10.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.91880107 eV

  energy  without entropy=    -1436.91321886  energy(sigma->0) =    -1436.91694033
 
 d Force =-0.1535648E-01[-0.152E+00, 0.121E+00]  d Energy =-0.1589757E-01 0.541E-03
 d Force = 0.3750197E+01[ 0.139E+01, 0.611E+01]  d Ewald  = 0.3750319E+01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.918801  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.520114 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5298: real time    0.5871
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4618.69       4594.50

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5627: real time   15.8647


--------------------------------------- Iteration   2769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0707
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8133: real time    3.8137
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9440: real time    3.9744

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4695840E-01  (-0.6824288E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.7038485 magnetization 

  free energy =  -0.143687180694E+04  energy without entropy=  -0.143685305223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0773
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6295: real time    3.6306
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0584: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.8044

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9184777E-02  (-0.9944863E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6991600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8377
  2.2544  2.0975  2.0307  2.0307  1.8591  1.5604  1.5604  1.2872  1.1807  0.9624
  0.9624  0.8786  0.7408  0.7408  0.6449  0.6449  0.5008  0.5008  0.5463  0.5463
  0.2745  0.2745  0.5408  0.2762  0.3213  0.3213  0.4956  0.4956  0.3498  0.3498
  0.4655  0.4153  0.4153  0.3964  0.3964

  free energy =  -0.143688099172E+04  energy without entropy=  -0.143686230209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0790
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4655: real time    3.4658
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5945: real time    3.6407

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4482628E-03  (-0.5980588E-03)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6998044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8407
  2.2607  2.1242  2.0427  2.0427  1.8406  1.6202  1.6202  1.4166  1.1691  1.0525
  1.0525  0.7748  0.7748  0.7968  0.6392  0.6392  0.6064  0.6064  0.4974  0.4974
  0.2576  0.2576  0.5502  0.4327  0.4327  0.4972  0.4972  0.2759  0.3273  0.3273
  0.4356  0.4140  0.4140  0.3372  0.3511  0.3837

  free energy =  -0.143688143998E+04  energy without entropy=  -0.143686250577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2769(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0651
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3323: real time    2.3325
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3966: real time    2.4251

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4550628E-04  (-0.7184666E-04)
 number of electron     895.9999917 magnetization 
 augmentation part      199.6998044 magnetization 

  free energy =  -0.143688148549E+04  energy without entropy=  -0.143686260051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0622: real time    0.0624
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.81854-17109.65334-17119.03478    88.03558  -321.85411  -388.09961
  Hartree  2557.45690  2639.01304  2600.96070    18.68212  -311.72987  -267.61774
  E(xc)   -3990.44321 -3990.91328 -3991.08567     2.68766    -1.46786    -1.40470
  Local    2340.73790  2175.29602  2223.13538  -106.91790   640.99665   651.87535
  n-local -2681.55687 -2681.55687 -2681.55687     0.00000     0.00000     0.00000
  augment  1410.25232  1410.25232  1410.25232     0.00000     0.00000     0.00000
  Kinetic 10508.46492 10497.42888 10502.14736     3.25114     3.10895    -1.41196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.53805   -35.76470   -30.81303     5.73861     9.05377    -6.65866
  in kB     -20.27224   -25.40575   -21.88829     4.07647     6.43142    -4.73003
  external pressure =      -22.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.86 kB
  Total+kin.    -4.775      -7.818       1.028       2.766       7.126     -11.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.88148549 eV

  energy  without entropy=    -1436.86260051  energy(sigma->0) =    -1436.87519050
 
 d Force =-0.3703398E-01[-0.174E+00, 0.996E-01]  d Energy =-0.3731558E-01 0.282E-03
 d Force = 0.3347470E+01[ 0.977E+00, 0.572E+01]  d Ewald  = 0.3347730E+01-0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.881485  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.482798 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5299: real time    0.6076
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4621.22       4593.52

    ORTHCH:  cpu time    0.2637: real time    0.2637
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6477: real time   16.0057


--------------------------------------- Iteration   2770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0639
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7883: real time    3.8033
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9155: real time    3.9564

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6904612E-01  (-0.6592001E-02)
 number of electron     895.9999988 magnetization 
 augmentation part      199.7038728 magnetization 

  free energy =  -0.143681239387E+04  energy without entropy=  -0.143678291481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0631
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6038: real time    3.6041
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7336: real time    3.7616

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8968065E-02  (-0.9707628E-02)
 number of electron     895.9999988 magnetization 
 augmentation part      199.7028928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8416
  2.2838  2.1972  2.0763  2.0763  1.8817  1.6376  1.6376  1.2211  1.2211  1.2666
  1.1259  0.7944  0.7944  0.7899  0.7899  0.7236  0.6429  0.6429  0.2591  0.2591
  0.5524  0.5524  0.4996  0.4996  0.2761  0.3315  0.3315  0.4776  0.4776  0.5092
  0.3119  0.4190  0.4190  0.3744  0.3887  0.3887  0.4386  0.4124

  free energy =  -0.143682136193E+04  energy without entropy=  -0.143679202821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0887
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4840: real time    3.4844
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6382: real time    3.6680

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3948868E-03  (-0.5825530E-03)
 number of electron     895.9999988 magnetization 
 augmentation part      199.7031674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8346
  2.2880  2.1864  2.0793  2.0793  1.8831  1.6524  1.6524  1.2405  1.2405  1.2711
  1.1447  0.8260  0.8260  0.8011  0.8011  0.7502  0.6451  0.6451  0.5279  0.5279
  0.2259  0.2259  0.5411  0.5411  0.4479  0.4479  0.4560  0.4560  0.4699  0.4699
  0.2942  0.2942  0.3314  0.3314  0.4397  0.3967  0.3967  0.3454  0.3701

  free energy =  -0.143682175682E+04  energy without entropy=  -0.143679233696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2770(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0721
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2604: real time    2.2606
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3405: real time    2.3610

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4121673E-04  (-0.6535726E-04)
 number of electron     895.9999988 magnetization 
 augmentation part      199.7031674 magnetization 

  free energy =  -0.143682179803E+04  energy without entropy=  -0.143679228184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.57975-17115.82519-17114.01119    70.12378  -323.12787  -396.20723
  Hartree  2556.52617  2636.09970  2601.93105     8.70256  -311.75638  -272.27191
  E(xc)   -3990.57334 -3991.00757 -3991.14481     2.68739    -1.48366    -1.48625
  Local    2343.99341  2184.13727  2217.48157   -79.28343   641.85808   664.55657
  n-local -2681.72362 -2681.72362 -2681.72362     0.00000     0.00000     0.00000
  augment  1410.22582  1410.22582  1410.22582     0.00000     0.00000     0.00000
  Kinetic 10508.12269 10498.40078 10502.58660     2.42436     3.44429    -1.16105
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.64010   -35.32428   -30.28607     4.65466     8.93445    -6.56986
  in kB     -20.34473   -25.09289   -21.51396     3.30648     6.34666    -4.66696
  external pressure =      -22.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -3.66 kB
  Total+kin.    -4.761      -7.623       1.417       1.920       7.109     -11.242


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.82179803 eV

  energy  without entropy=    -1436.79228184  energy(sigma->0) =    -1436.81195930
 
 d Force =-0.5944546E-01[-0.197E+00, 0.776E-01]  d Energy =-0.5968746E-01 0.242E-03
 d Force = 0.2908704E+01[ 0.532E+00, 0.529E+01]  d Ewald  = 0.2909132E+01-0.428E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1576


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.821798  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.423111 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5300: real time    0.5906
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36838.55 KBytes
  max/ min on nodes  :       4620.23       4592.25

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5750: real time   15.8880


--------------------------------------- Iteration   2771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0661
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6901: real time    3.6905
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8173: real time    3.8465

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.9089549E-01  (-0.4857527E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7088046 magnetization 

  free energy =  -0.143673086132E+04  energy without entropy=  -0.143669460772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6552: real time    3.6556
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8145

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7428758E-02  (-0.8259155E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7062295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.2379  2.2379  1.9466  1.8235  1.8235  1.5770  1.2467  1.2467  1.0700  0.8677
  0.8677  0.9455  0.7758  0.7758  0.7229  0.7229  0.7641  0.5072  0.5072  0.2734
  0.2734  0.5432  0.5432  0.2321  0.4571  0.4571  0.2829  0.3595  0.3595  0.4647
  0.4647  0.4479  0.3578  0.3578  0.3848  0.3848

  free energy =  -0.143673829008E+04  energy without entropy=  -0.143670176327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0642
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3909: real time    3.3914
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5228: real time    3.5522

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3178803E-03  (-0.4903095E-03)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7057354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.2476  2.2476  1.9468  1.8097  1.8097  1.5755  1.2920  1.2920  1.0306  1.0306
  0.8509  0.8509  0.8936  0.8936  0.7279  0.7279  0.7923  0.5271  0.5271  0.2687
  0.2687  0.5397  0.5397  0.4525  0.4525  0.2501  0.2847  0.3505  0.3505  0.4036
  0.4036  0.4914  0.4508  0.3533  0.3805  0.3805  0.4310

  free energy =  -0.143673860796E+04  energy without entropy=  -0.143670245133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2771(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0670
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2014: real time    2.2019
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2736: real time    2.2965

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3241492E-04  (-0.5461229E-04)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7057354 magnetization 

  free energy =  -0.143673864038E+04  energy without entropy=  -0.143670229721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5671: real time    0.5675
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.82506-17120.39646-17110.62915    51.45620  -325.77987  -402.83370
  Hartree  2555.50824  2634.33715  2602.19943    -1.77176  -312.70122  -275.56222
  E(xc)   -3990.72896 -3991.11976 -3991.19439     2.66971    -1.48784    -1.54646
  Local    2346.91632  2190.21423  2214.20404   -50.26785   645.07583   674.29670
  n-local -2681.85925 -2681.85925 -2681.85925     0.00000     0.00000     0.00000
  augment  1410.19063  1410.19063  1410.19063     0.00000     0.00000     0.00000
  Kinetic 10507.68564 10499.48023 10503.04942     1.55568     3.65225    -0.82514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.74392   -34.78470   -29.67075     3.64198     8.75916    -6.47081
  in kB     -20.41848   -24.70960   -21.07686     2.58711     6.22214    -4.59659
  external pressure =      -22.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -3.41 kB
  Total+kin.    -4.724      -7.337       1.824       1.101       7.033     -11.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.73864038 eV

  energy  without entropy=    -1436.70229721  energy(sigma->0) =    -1436.72652599
 
 d Force =-0.8268838E-01[-0.220E+00, 0.549E-01]  d Energy =-0.8315766E-01 0.469E-03
 d Force = 0.2434282E+01[ 0.527E-01, 0.482E+01]  d Ewald  = 0.2434843E+01-0.561E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1344


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.738640  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.339953 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5322: real time    0.6684
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36841.50 KBytes
  max/ min on nodes  :       4620.52       4591.41

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3695: real time   15.7313


--------------------------------------- Iteration   2772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7071: real time    3.7075
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8340: real time    3.8603

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1140341E+00  (-0.3993035E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7115873 magnetization 

  free energy =  -0.143662457384E+04  energy without entropy=  -0.143658403465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0628
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6614: real time    3.6618
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8191

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6728865E-02  (-0.7435698E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7086029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8203
  2.2973  2.2973  2.0095  1.8546  1.8546  1.6759  1.3241  1.3241  0.8618  0.8618
  0.9606  0.9606  0.9593  0.9593  0.9239  0.7507  0.7507  0.5168  0.5168  0.6058
  0.6058  0.6597  0.2564  0.2564  0.4360  0.4360  0.2556  0.2556  0.4856  0.4856
  0.3738  0.3738  0.4956  0.3367  0.4496  0.3580  0.4080  0.4080  0.3919

  free energy =  -0.143663130270E+04  energy without entropy=  -0.143659117270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0629
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3789: real time    3.3792
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5134: real time    3.5369

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3122246E-03  (-0.4361634E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7094265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.2843  2.2843  1.7926  1.7926  1.6694  1.3920  1.3920  0.9603  0.9603  0.9708
  0.9343  0.9343  0.7790  0.7790  0.6065  0.6065  0.6429  0.6429  0.6852  0.2689
  0.2689  0.4296  0.4296  0.2523  0.2523  0.5054  0.5054  0.3485  0.3485  0.3743
  0.3743  0.4345  0.4345  0.4062  0.4062

  free energy =  -0.143663161493E+04  energy without entropy=  -0.143659133321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2772(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0738
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1564: real time    2.1566
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2319: real time    2.2587

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2662161E-04  (-0.5198841E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7094265 magnetization 

  free energy =  -0.143663164155E+04  energy without entropy=  -0.143659163226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0588
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0065: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.60761-17123.20805-17108.96263    32.13093  -329.81261  -407.93771
  Hartree  2554.40290  2633.70035  2601.73651   -12.98583  -314.32174  -277.70467
  E(xc)   -3990.90580 -3991.23273 -3991.22436     2.63035    -1.47820    -1.59161
  Local    2349.54259  2193.45505  2213.40094   -19.73668   650.37211   681.20982
  n-local -2681.99757 -2681.99757 -2681.99757     0.00000     0.00000     0.00000
  augment  1410.16460  1410.16460  1410.16460     0.00000     0.00000     0.00000
  Kinetic 10507.29090 10500.64891 10503.54410     0.70021     3.73089    -0.36769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.74148   -34.10092   -28.96989     2.73897     8.49045    -6.39185
  in kB     -20.41674   -24.22387   -20.57900     1.94565     6.03126    -4.54051
  external pressure =      -21.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.09 kB
  Total+kin.    -4.589      -6.924       2.246       0.336       6.871     -11.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.63164155 eV

  energy  without entropy=    -1436.59163226  energy(sigma->0) =    -1436.61830512
 
 d Force =-0.1067519E+00[-0.245E+00, 0.315E-01]  d Energy =-0.1069988E+00 0.247E-03
 d Force = 0.1926867E+01[-0.459E+00, 0.431E+01]  d Ewald  = 0.1927588E+01-0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.631642  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.232954 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5334: real time    0.6124
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36839.81 KBytes
  max/ min on nodes  :       4620.38       4590.56

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3326: real time   15.5896


--------------------------------------- Iteration   2773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.7574: real time    3.7577
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8876: real time    3.9238

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1380719E+00  (-0.4582358E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7163475 magnetization 

  free energy =  -0.143649354307E+04  energy without entropy=  -0.143645169117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0744
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6419: real time    3.6425
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8062

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6550470E-02  (-0.7243328E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7121698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.2855  2.2855  1.9205  1.9205  1.6317  1.3654  1.3654  1.1883  1.1883  0.9883
  0.9883  0.9378  0.7855  0.7855  0.6292  0.6292  0.6544  0.6544  0.7226  0.6632
  0.4228  0.4228  0.3218  0.3218  0.2618  0.2618  0.4363  0.4363  0.4581  0.4491
  0.4491  0.3738  0.3738  0.3264  0.3629  0.3629  0.3695

  free energy =  -0.143650009354E+04  energy without entropy=  -0.143645802525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0754
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4100: real time    3.4104
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5397: real time    3.5799

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2808046E-03  (-0.4360869E-03)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7131881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.2980  2.2980  1.8585  1.8585  1.7677  1.3504  1.3504  1.1863  1.1863  1.0667
  1.0667  0.9435  0.8016  0.8016  0.7849  0.6216  0.6216  0.6716  0.6716  0.4584
  0.4584  0.6602  0.3130  0.3130  0.4325  0.4325  0.2553  0.2553  0.4562  0.4562
  0.3703  0.3703  0.4337  0.4337  0.3220  0.3672  0.3672  0.3760

  free energy =  -0.143650037435E+04  energy without entropy=  -0.143645829835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2773(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1324: real time    2.1326
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2065: real time    2.2338

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2616829E-04  (-0.4696192E-04)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7131881 magnetization 

  free energy =  -0.143650040052E+04  energy without entropy=  -0.143645817560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.97741-17124.13122-17109.05691    12.25728  -335.19664  -411.49467
  Hartree  2553.51311  2634.58615  2600.32395   -24.88293  -316.72586  -278.49335
  E(xc)   -3991.11559 -3991.35470 -3991.24217     2.56952    -1.45359    -1.61960
  Local    2351.54619  2193.31140  2215.32808    12.12716   657.83090   685.03176
  n-local -2682.12475 -2682.12475 -2682.12475     0.00000     0.00000     0.00000
  augment  1410.12103  1410.12103  1410.12103     0.00000     0.00000     0.00000
  Kinetic 10506.99829 10501.85552 10504.01612    -0.12343     3.69236     0.20136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.67060   -33.36805   -28.26612     1.94760     8.14717    -6.37452
  in kB     -20.36640   -23.70327   -20.07907     1.38349     5.78741    -4.52819
  external pressure =      -21.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.74 kB
  Total+kin.    -4.386      -6.451       2.623      -0.371       6.639     -11.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.50040052 eV

  energy  without entropy=    -1436.45817560  energy(sigma->0) =    -1436.48632555
 
 d Force =-0.1313283E+00[-0.270E+00, 0.737E-02]  d Energy =-0.1312410E+00-0.873E-04
 d Force = 0.1386117E+01[-0.100E+01, 0.378E+01]  d Ewald  = 0.1386993E+01-0.877E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.2043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.500401  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.101713 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5322: real time    0.6693
    FEWALD:  cpu time    0.0080: real time    0.0083

 real space projection operators:
  total allocation   :      36837.84 KBytes
  max/ min on nodes  :       4620.80       4594.08

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3733: real time   15.8356


--------------------------------------- Iteration   2774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1091
    SETDIJ:  cpu time    0.0241: real time    0.0244
     EDDAV:  cpu time    3.7814: real time    3.7818
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9091: real time    3.9802

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1638723E+00  (-0.4579265E-02)
 number of electron     895.9999813 magnetization 
 augmentation part      199.7190670 magnetization 

  free energy =  -0.143633650207E+04  energy without entropy=  -0.143629215576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0812
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6152: real time    3.6155
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7458: real time    3.7911

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7088167E-02  (-0.7802705E-02)
 number of electron     895.9999813 magnetization 
 augmentation part      199.7169686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  2.2319  2.2319  2.2025  1.7497  1.4595  1.4595  1.2930  1.2930  1.1047  0.9317
  0.9317  0.8743  0.7690  0.7690  0.6087  0.6087  0.7211  0.6458  0.5845  0.4319
  0.4319  0.4618  0.4618  0.2499  0.2631  0.3172  0.3172  0.3548  0.3548  0.4742
  0.4742  0.4571  0.3591  0.3980  0.4150

  free energy =  -0.143634359024E+04  energy without entropy=  -0.143629951372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0879
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3544: real time    3.3547
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5047: real time    3.5374

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3495480E-03  (-0.4703954E-03)
 number of electron     895.9999813 magnetization 
 augmentation part      199.7173926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.2448  2.2448  2.2146  1.7914  1.4655  1.4655  1.2932  1.2932  1.2086  0.9834
  0.9834  0.8126  0.8126  0.7265  0.7265  0.7787  0.6934  0.4874  0.4874  0.2166
  0.5969  0.5969  0.2603  0.4319  0.4319  0.3178  0.3178  0.3676  0.3676  0.4895
  0.4895  0.3695  0.3695  0.4271  0.4271  0.4187

  free energy =  -0.143634393979E+04  energy without entropy=  -0.143629994657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2774(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0723
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1969: real time    2.1971
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2607: real time    2.2971

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3455530E-04  (-0.5467279E-04)
 number of electron     895.9999813 magnetization 
 augmentation part      199.7173926 magnetization 

  free energy =  -0.143634397434E+04  energy without entropy=  -0.143630002598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.97927-17123.07132-17110.93102    -8.04445  -341.86981  -413.49531
  Hartree  2552.54375  2636.79452  2598.08383   -37.25131  -319.72980  -278.24861
  E(xc)   -3991.36271 -3991.48259 -3991.25349     2.48818    -1.41483    -1.63376
  Local    2353.23115  2189.87245  2219.85417    44.98498   667.17821   686.10911
  n-local -2682.26198 -2682.26198 -2682.26198     0.00000     0.00000     0.00000
  augment  1410.04450  1410.04450  1410.04450     0.00000     0.00000     0.00000
  Kinetic 10506.88048 10503.05167 10504.44330    -0.88048     3.55268     0.88118
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.53558   -32.68424   -27.65218     1.29693     7.71646    -6.38739
  in kB     -20.27048   -23.21752   -19.64295     0.92128     5.48145    -4.53733
  external pressure =      -21.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.40 kB
  Total+kin.    -4.120      -5.983       2.890      -0.997       6.327     -11.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.34397434 eV

  energy  without entropy=    -1436.30002598  energy(sigma->0) =    -1436.32932489
 
 d Force =-0.1564039E+00[-0.296E+00,-0.169E-01]  d Energy =-0.1564262E+00 0.222E-04
 d Force = 0.8143118E+00[-0.158E+01, 0.321E+01]  d Ewald  = 0.8153416E+00-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.343974  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.945287 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5330: real time    0.6145
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4621.22       4593.52

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3762: real time   15.7348


--------------------------------------- Iteration   2775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0675
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7219: real time    3.7222
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.8794

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1898992E+00  (-0.4682576E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.7234301 magnetization 

  free energy =  -0.143615404062E+04  energy without entropy=  -0.143610667136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0826
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6200: real time    3.6204
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.7990

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7655220E-02  (-0.8387138E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7206114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.2128  2.1061  2.1061  1.9125  1.4699  1.4699  1.4702  1.2740  1.2740  0.9637
  0.9637  0.9256  0.7386  0.7386  0.8453  0.8453  0.7628  0.5145  0.5145  0.6083
  0.6083  0.2494  0.2494  0.4339  0.4339  0.4487  0.4487  0.3258  0.3258  0.4752
  0.4752  0.4654  0.3621  0.3621  0.4132  0.4132  0.4096  0.4237

  free energy =  -0.143616169584E+04  energy without entropy=  -0.143611417576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0677
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3751: real time    3.3755
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5134: real time    3.5381

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3874516E-03  (-0.4822417E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7219321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.2178  2.1068  2.1068  1.8766  1.5000  1.4571  1.4571  1.2294  1.2294  0.9712
  0.9712  0.9706  0.9113  0.9113  0.7924  0.7924  0.7628  0.5091  0.5091  0.5934
  0.5934  0.6241  0.6241  0.2487  0.2980  0.2980  0.3952  0.3952  0.4326  0.4326
  0.3029  0.4745  0.4745  0.3699  0.3699  0.4218  0.4218  0.3769  0.4315

  free energy =  -0.143616208329E+04  energy without entropy=  -0.143611454018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2775(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0788
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1186: real time    2.1189
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1948: real time    2.2248

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2862782E-04  (-0.5425657E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7219321 magnetization 

  free energy =  -0.143616211192E+04  energy without entropy=  -0.143611458063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.64855-17119.97113-17114.57703   -28.64236  -349.73807  -413.94483
  Hartree  2551.82916  2639.83468  2595.39390   -50.12289  -323.54338  -276.51571
  E(xc)   -3991.63409 -3991.60572 -3991.24820     2.38512    -1.35878    -1.63202
  Local    2354.36906  2183.68365  2226.63365    78.71228   678.54917   683.94864
  n-local -2682.38214 -2682.38214 -2682.38214     0.00000     0.00000     0.00000
  augment  1409.96984  1409.96984  1409.96984     0.00000     0.00000     0.00000
  Kinetic 10506.98918 10504.20180 10504.84625    -1.55021     3.32168     1.65302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.13900   -31.90050   -26.99519     0.78194     7.23062    -6.49090
  in kB     -19.98877   -22.66078   -19.17626     0.55546     5.13633    -4.61086
  external pressure =      -20.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.98 kB
  Total+kin.    -3.654      -5.413       3.141      -1.543       5.962     -11.408


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.16211192 eV

  energy  without entropy=    -1436.11458063  energy(sigma->0) =    -1436.14626816
 
 d Force =-0.1817739E+00[-0.322E+00,-0.419E-01]  d Energy =-0.1818624E+00 0.885E-04
 d Force = 0.2141428E+00[-0.218E+01, 0.261E+01]  d Ewald  = 0.2152743E+00-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1190


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.162112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.763425 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5373: real time    0.6273
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4622.62       4597.17

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.2709: real time   15.6096


--------------------------------------- Iteration   2776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0729
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7240: real time    3.7264
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8571: real time    3.8921

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2159222E+00  (-0.4950512E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7304631 magnetization 

  free energy =  -0.143594616111E+04  energy without entropy=  -0.143589192202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0949
    SETDIJ:  cpu time    0.0240: real time    0.0343
     EDDAV:  cpu time    3.6274: real time    3.6279
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0070: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7570: real time    3.8274

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8136786E-02  (-0.8836514E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7267248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8181
  2.1320  2.0627  2.0627  1.8428  1.8428  1.4399  1.2873  1.1568  1.1568  1.0466
  1.0466  0.9514  0.8221  0.8221  0.6358  0.6358  0.6511  0.6511  0.4375  0.4375
  0.5601  0.4992  0.4992  0.2581  0.2581  0.4158  0.4158  0.3159  0.3576  0.3576
  0.3923  0.3923  0.3548  0.4323  0.4323  0.3904

  free energy =  -0.143595429790E+04  energy without entropy=  -0.143590027016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0991
    SETDIJ:  cpu time    0.0243: real time    0.0273
     EDDAV:  cpu time    3.3127: real time    3.3133
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4616: real time    3.5107

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3545074E-03  (-0.5195835E-03)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7275109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8193
  2.2080  2.2080  1.9960  1.8071  1.8071  1.5463  1.2860  1.1739  1.1739  1.0574
  1.0574  0.9518  0.8027  0.8027  0.6979  0.6979  0.7137  0.4214  0.4214  0.5129
  0.5129  0.4425  0.4425  0.2580  0.2580  0.5752  0.2966  0.5015  0.5015  0.4677
  0.4677  0.3515  0.3515  0.3781  0.3781  0.3937  0.3937

  free energy =  -0.143595465241E+04  energy without entropy=  -0.143590061839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2776(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0780
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2269: real time    2.2273
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.3003: real time    2.3339

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4038335E-04  (-0.6491493E-04)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7275109 magnetization 

  free energy =  -0.143595469279E+04  energy without entropy=  -0.143590084645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5588: real time    0.5589
    STRESS:  cpu time    0.1964: real time    0.1965
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.01266-17114.81520-17119.96132   -49.39534  -358.67683  -412.86264
  Hartree  2550.87963  2644.53319  2591.95965   -63.21920  -327.88449  -273.73155
  E(xc)   -3991.92380 -3991.71591 -3991.22835     2.26268    -1.28820    -1.62044
  Local    2355.51215  2173.94912  2235.93252   112.87230   691.52139   679.02643
  n-local -2682.45146 -2682.45146 -2682.45146     0.00000     0.00000     0.00000
  augment  1409.90302  1409.90302  1409.90302     0.00000     0.00000     0.00000
  Kinetic 10507.33158 10505.21192 10505.23223    -2.13318     3.02410     2.52674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.39303   -31.01680   -26.24518     0.38727     6.69598    -6.66145
  in kB     -19.45886   -22.03303   -18.64348     0.27510     4.75654    -4.73201
  external pressure =      -20.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.42 kB
  Total+kin.    -2.927      -4.740       3.413      -2.015       5.549     -11.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.95469279 eV

  energy  without entropy=    -1435.90084645  energy(sigma->0) =    -1435.93674401
 
 d Force =-0.2073172E+00[-0.348E+00,-0.665E-01]  d Energy =-0.2074191E+00 0.102E-03
 d Force =-0.4084766E+00[-0.280E+01, 0.198E+01]  d Ewald  =-0.4072398E+00-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.0968


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.954693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.556005 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5123: real time    0.5739
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4624.73       4600.83

    ORTHCH:  cpu time    0.2532: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2875: real time   15.6523


--------------------------------------- Iteration   2777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0654
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6396: real time    3.6400
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.8028

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2417862E+00  (-0.5666405E-02)
 number of electron     896.0000433 magnetization 
 augmentation part      199.7333650 magnetization 

  free energy =  -0.143571286621E+04  energy without entropy=  -0.143565000943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0776
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6030: real time    3.6034
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0641: real time    0.0642
    MIXING:  cpu time    0.0076: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7375: real time    3.7775

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8636754E-02  (-0.9379095E-02)
 number of electron     896.0000433 magnetization 
 augmentation part      199.7335371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8211
  2.1648  2.1221  2.1221  1.9435  1.9435  1.4472  1.4053  1.2080  1.2080  1.0302
  1.0302  1.0836  0.7901  0.7901  0.7907  0.7907  0.7976  0.6080  0.6080  0.4325
  0.4325  0.5836  0.5836  0.4382  0.4382  0.2702  0.2702  0.4683  0.4683  0.2930
  0.3109  0.3788  0.3788  0.3749  0.3749  0.4338  0.4338  0.3779  0.3979

  free energy =  -0.143572150296E+04  energy without entropy=  -0.143565854005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0738
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.2843: real time    3.2848
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4290: real time    3.4550

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3778447E-03  (-0.5047607E-03)
 number of electron     896.0000433 magnetization 
 augmentation part      199.7327300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.1747  2.1747  1.9494  1.8166  1.6132  1.6132  1.1705  1.1705  0.9943  0.9943
  0.8228  0.8228  0.8236  0.8236  0.7647  0.7647  0.5986  0.5986  0.6120  0.4746
  0.4746  0.3711  0.3711  0.4138  0.4138  0.2785  0.2785  0.3291  0.3291  0.4678
  0.4352  0.4352  0.4029  0.4029  0.3822

  free energy =  -0.143572188081E+04  energy without entropy=  -0.143565880267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2777(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0831
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2308: real time    2.2310
       DOS:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3060: real time    2.3411

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3021650E-04  (-0.6343729E-04)
 number of electron     896.0000433 magnetization 
 augmentation part      199.7327300 magnetization 

  free energy =  -0.143572191102E+04  energy without entropy=  -0.143565870832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0003: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.09091-17107.63015-17127.02404   -70.15354  -368.53409  -410.28027
  Hartree  2550.08199  2650.81231  2587.57597   -76.69040  -332.75538  -269.71029
  E(xc)   -3992.23886 -3991.81335 -3991.20331     2.11913    -1.19946    -1.59569
  Local    2356.17513  2160.72950  2247.86232   147.42922   705.95434   671.19215
  n-local -2682.51522 -2682.51522 -2682.51522     0.00000     0.00000     0.00000
  augment  1409.81629  1409.81629  1409.81629     0.00000     0.00000     0.00000
  Kinetic 10507.94998 10506.01463 10505.59353    -2.62313     2.65744     3.48043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.45308   -30.21747   -25.52594     0.08128     6.12284    -6.91366
  in kB     -18.79116   -21.46523   -18.13256     0.05774     4.34941    -4.91117
  external pressure =      -19.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.84 kB
  Total+kin.    -2.053      -4.093       3.621      -2.431       5.098     -11.457


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.72191102 eV

  energy  without entropy=    -1435.65870832  energy(sigma->0) =    -1435.70084346
 
 d Force =-0.2326595E+00[-0.374E+00,-0.914E-01]  d Energy =-0.2327818E+00 0.122E-03
 d Force =-0.1045902E+01[-0.343E+01, 0.134E+01]  d Ewald  =-0.1044565E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1289


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.721911  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.323224 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5180: real time    0.5924
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4622.06       4600.12

    ORTHCH:  cpu time    0.2547: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.1702: real time   15.4864


--------------------------------------- Iteration   2778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0792
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6969: real time    3.6974
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0623
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8260: real time    3.8685

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2666043E+00  (-0.6306152E-02)
 number of electron     896.0000409 magnetization 
 augmentation part      199.7392970 magnetization 

  free energy =  -0.143545527652E+04  energy without entropy=  -0.143538115528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5871: real time    3.5875
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7263: real time    3.7475

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9302712E-02  (-0.9968381E-02)
 number of electron     896.0000409 magnetization 
 augmentation part      199.7375599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.1915  2.1915  1.9498  1.8245  1.6096  1.6096  1.1562  1.1562  1.0464  1.0464
  0.8872  0.8872  0.8353  0.8353  0.6469  0.6469  0.7515  0.7515  0.4518  0.4518
  0.5850  0.5850  0.3900  0.3900  0.2805  0.2805  0.4199  0.4199  0.3449  0.3449
  0.5105  0.4450  0.4450  0.3862  0.3862  0.3805  0.4659

  free energy =  -0.143546457923E+04  energy without entropy=  -0.143539063710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0706
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3201: real time    3.3206
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0647: real time    0.0648
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4557: real time    3.4913

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4083378E-03  (-0.5260310E-03)
 number of electron     896.0000409 magnetization 
 augmentation part      199.7375140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.1938  2.1938  1.9176  1.9176  1.5714  1.5714  1.1195  1.1195  1.1327  1.1327
  0.9252  0.9252  0.8329  0.8329  0.7111  0.7111  0.7409  0.7409  0.5658  0.5658
  0.4562  0.4562  0.6116  0.2642  0.2642  0.4096  0.4096  0.4810  0.4810  0.4032
  0.4032  0.3537  0.3537  0.4288  0.4288  0.3757  0.3909  0.3909

  free energy =  -0.143546498757E+04  energy without entropy=  -0.143539108764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2778(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2633: real time    2.2635
       DOS:  cpu time    0.0018: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3317: real time    2.3574

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4480597E-04  (-0.5864270E-04)
 number of electron     896.0000409 magnetization 
 augmentation part      199.7375140 magnetization 

  free energy =  -0.143546503238E+04  energy without entropy=  -0.143539116560E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5567: real time    0.5572
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.89118-17098.48839-17135.67899   -90.76019  -379.13134  -406.23906
  Hartree  2549.63868  2657.52403  2582.96398   -90.10365  -338.11224  -264.59946
  E(xc)   -3992.57576 -3991.91442 -3991.18366     1.96090    -1.09526    -1.55751
  Local    2356.18066  2145.25816  2261.52429   181.82551   721.62446   660.67654
  n-local -2682.51511 -2682.51511 -2682.51511     0.00000     0.00000     0.00000
  augment  1409.68286  1409.68286  1409.68286     0.00000     0.00000     0.00000
  Kinetic 10508.74227 10506.63241 10505.95138    -3.04049     2.23935     4.48866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.36904   -29.45194   -24.88674    -0.11792     5.52496    -7.23084
  in kB     -18.02111   -20.92143   -17.67850    -0.08377     3.92470    -5.13649
  external pressure =      -18.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.26 kB
  Total+kin.    -1.070      -3.436       3.732      -2.774       4.621     -11.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46503238 eV

  energy  without entropy=    -1435.39116560  energy(sigma->0) =    -1435.44041012
 
 d Force =-0.2567324E+00[-0.398E+00,-0.115E+00]  d Energy =-0.2568786E+00 0.146E-03
 d Force =-0.1687935E+01[-0.407E+01, 0.693E+00]  d Ewald  =-0.1686570E+01-0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1317


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.465032  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.066345 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5299: real time    0.5944
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4625.58       4597.59

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2888: real time   15.5960


--------------------------------------- Iteration   2779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7433: real time    3.7436
       DOS:  cpu time    0.0020: real time    0.0058
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8696: real time    3.8983

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2887805E+00  (-0.5912212E-02)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7425385 magnetization 

  free energy =  -0.143517620710E+04  energy without entropy=  -0.143509196646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0806
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6232: real time    3.6240
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7638: real time    3.8000

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9156808E-02  (-0.9815379E-02)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7417992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8162
  2.1562  2.1562  1.9686  1.6715  1.6715  1.3616  1.3616  1.4402  1.3340  0.9421
  0.8714  0.7411  0.7411  0.7634  0.7634  0.5819  0.5819  0.4630  0.4630  0.6341
  0.2258  0.3828  0.3828  0.4402  0.4402  0.5070  0.5070  0.4056  0.4056  0.4535
  0.3257  0.3257  0.3210  0.3877  0.3877

  free energy =  -0.143518536391E+04  energy without entropy=  -0.143510131176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0879
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4449: real time    3.4452
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5928: real time    3.6273

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3928722E-03  (-0.5464425E-03)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7416162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.1396  2.1396  1.9513  1.7570  1.6692  1.3666  1.3666  1.4113  1.3191  0.9090
  0.9090  0.8292  0.8292  0.7594  0.7594  0.5897  0.5897  0.4593  0.4593  0.5888
  0.5888  0.2234  0.5657  0.3041  0.3041  0.3753  0.3753  0.4425  0.4425  0.3997
  0.3997  0.4616  0.4616  0.3605  0.3605  0.4280

  free energy =  -0.143518575678E+04  energy without entropy=  -0.143510171319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2779(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0989
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2476: real time    2.2478
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3130: real time    2.3742

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2488402E-04  (-0.6269593E-04)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7416162 magnetization 

  free energy =  -0.143518578167E+04  energy without entropy=  -0.143510159851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.41150-17087.51393-17145.81379  -111.05510  -390.26666  -400.79124
  Hartree  2549.18287  2665.39207  2577.47343  -103.67366  -343.82000  -258.17578
  E(xc)   -3992.92074 -3992.01035 -3991.16318     1.79427    -0.97601    -1.50767
  Local    2355.93028  2126.92266  2277.51955   216.11595   738.20009   647.31891
  n-local -2682.50516 -2682.50516 -2682.50516     0.00000     0.00000     0.00000
  augment  1409.51808  1409.51808  1409.51808     0.00000     0.00000     0.00000
  Kinetic 10509.73562 10507.07242 10506.36800    -3.40019     1.77717     5.54753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.10203   -28.75569   -24.23453    -0.21873     4.91459    -7.60825
  in kB     -17.12107   -20.42684   -17.21520    -0.15538     3.49112    -5.40458
  external pressure =      -18.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.36 kB
  Total+kin.     0.047      -2.794       3.815      -3.043       4.129     -11.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18578167 eV

  energy  without entropy=    -1435.10159851  energy(sigma->0) =    -1435.15772062
 
 d Force =-0.2789193E+00[-0.421E+00,-0.137E+00]  d Energy =-0.2792507E+00 0.331E-03
 d Force =-0.2321249E+01[-0.469E+01, 0.488E-01]  d Ewald  =-0.2319868E+01-0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1372


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.185782  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.787094 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5339: real time    0.6249
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4625.58       4598.16

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4960: real time   15.8479


--------------------------------------- Iteration   2780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0920
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7483: real time    3.7487
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8833: real time    3.9321

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3077465E+00  (-0.6035363E-02)
 number of electron     895.9999984 magnetization 
 augmentation part      199.7469169 magnetization 

  free energy =  -0.143487801026E+04  energy without entropy=  -0.143478634677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0859
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6075: real time    3.6078
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0609
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.7899

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8963060E-02  (-0.9648716E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7485217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.1805  2.1805  1.9333  1.9333  1.6532  1.6532  1.3625  1.3625  1.1393  1.1393
  0.9117  0.9117  0.8881  0.7686  0.7686  0.6675  0.6675  0.5982  0.5982  0.4548
  0.4548  0.6065  0.2492  0.2492  0.3932  0.3932  0.4510  0.4510  0.3507  0.3507
  0.3071  0.4578  0.4578  0.4805  0.3840  0.3869  0.4222  0.4222

  free energy =  -0.143488697332E+04  energy without entropy=  -0.143479549254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1059
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4117: real time    3.4121
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.6155

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3890996E-03  (-0.5680400E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7468565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.2095  2.2095  2.0886  1.8749  1.6746  1.6746  1.3392  1.3392  1.2071  1.2071
  0.9367  0.9367  0.9562  0.7586  0.7586  0.6738  0.6738  0.5961  0.5961  0.4636
  0.4636  0.2498  0.2498  0.3749  0.3749  0.3413  0.3413  0.5292  0.5292  0.4871
  0.4871  0.4528  0.4528  0.3954  0.3954  0.3094  0.3701  0.4227  0.4227

  free energy =  -0.143488736241E+04  energy without entropy=  -0.143479588208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2780(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1595
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2240: real time    2.2243
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2879: real time    2.4113

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3668403E-04  (-0.6457397E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.7468565 magnetization 

  free energy =  -0.143488739910E+04  energy without entropy=  -0.143479590567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5614: real time    0.5615
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.64303-17074.87889-17157.29037  -130.87709  -401.71883  -393.99817
  Hartree  2548.98040  2674.16435  2571.67937  -117.01908  -349.76092  -251.07968
  E(xc)   -3993.26033 -3992.09947 -3991.13906     1.62514    -0.84765    -1.44864
  Local    2355.21467  2106.24178  2295.16598   249.75358   755.30583   631.87210
  n-local -2682.48904 -2682.48904 -2682.48904     0.00000     0.00000     0.00000
  augment  1409.35361  1409.35361  1409.35361     0.00000     0.00000     0.00000
  Kinetic 10510.81435 10507.37816 10506.80645    -3.72784     1.31080     6.62880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.66085   -27.96098   -23.54455    -0.24529     4.28923    -8.02558
  in kB     -16.09732   -19.86231   -16.72507    -0.17424     3.04689    -5.70104
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.04 kB
  Total+kin.     1.289      -2.052       3.894      -3.249       3.624     -11.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.88739910 eV

  energy  without entropy=    -1434.79590567  energy(sigma->0) =    -1434.85690129
 
 d Force =-0.2980717E+00[-0.440E+00,-0.157E+00]  d Energy =-0.2983826E+00 0.311E-03
 d Force =-0.2928408E+01[-0.528E+01,-0.574E+00]  d Ewald  =-0.2927088E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.887399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.488712 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5374: real time    0.6338
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36881.72 KBytes
  max/ min on nodes  :       4628.95       4594.08

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4352: real time   15.9581


--------------------------------------- Iteration   2781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7462: real time    3.7465
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8779: real time    3.9070

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3213063E+00  (-0.5827140E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7545683 magnetization 

  free energy =  -0.143456605613E+04  energy without entropy=  -0.143447241339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0706
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.6468: real time    3.6471
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8128

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7968710E-02  (-0.8656254E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7517917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.1224  2.1224  1.8579  1.8579  1.4831  1.4831  1.3425  1.3425  1.2226  1.2226
  0.8888  0.8888  0.6701  0.6701  0.6774  0.6053  0.6053  0.5594  0.5594  0.4619
  0.4619  0.3997  0.3997  0.2533  0.2533  0.4038  0.4038  0.3561  0.3561  0.3278
  0.3278  0.4439  0.4439  0.4574  0.4574  0.3835

  free energy =  -0.143457402484E+04  energy without entropy=  -0.143448013678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3580: real time    3.3583
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4892: real time    3.5255

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3243725E-03  (-0.5018506E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7532583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1233  2.1233  1.9213  1.9213  1.5148  1.5148  1.3661  1.2306  1.2306  1.1536
  0.9078  0.9078  0.6899  0.6899  0.7335  0.6043  0.6043  0.4664  0.4664  0.6101
  0.4616  0.4616  0.2566  0.2566  0.2486  0.3776  0.3776  0.5269  0.4211  0.4211
  0.3167  0.3341  0.3341  0.4535  0.4535  0.4355  0.4355

  free energy =  -0.143457434921E+04  energy without entropy=  -0.143448063310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2781(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0886
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2711: real time    2.2736
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3326: real time    2.3882

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2253878E-04  (-0.5829331E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7532583 magnetization 

  free energy =  -0.143457437175E+04  energy without entropy=  -0.143448051601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.57359-17060.80800-17169.94308  -150.06529  -413.25312  -385.93251
  Hartree  2549.01731  2684.12305  2565.46111  -130.00019  -356.11568  -243.18567
  E(xc)   -3993.58661 -3992.19040 -3991.11248     1.46083    -0.71454    -1.37840
  Local    2354.07544  2083.11487  2314.45311   282.42519   772.91348   614.33845
  n-local -2682.48004 -2682.48004 -2682.48004     0.00000     0.00000     0.00000
  augment  1409.18776  1409.18776  1409.18776     0.00000     0.00000     0.00000
  Kinetic 10511.91664 10507.64199 10507.26233    -4.03418     0.85648     7.68536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.07456   -27.04224   -22.80276    -0.21364     3.68662    -8.47276
  in kB     -14.97048   -19.20967   -16.19813    -0.15176     2.61882    -6.01870
  external pressure =      -16.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      1.81 kB
  Total+kin.     2.633      -1.191       3.984      -3.398       3.133     -11.536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.57437175 eV

  energy  without entropy=    -1434.48051601  energy(sigma->0) =    -1434.54308650
 
 d Force =-0.3129727E+00[-0.454E+00,-0.172E+00]  d Energy =-0.3130274E+00 0.546E-04
 d Force =-0.3489283E+01[-0.582E+01,-0.116E+01]  d Ewald  =-0.3488042E+01-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.574372  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.175684 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.5998
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4632.05       4592.67

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4333: real time   15.7542


--------------------------------------- Iteration   2782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0885
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7128: real time    3.7131
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8403: real time    3.8912

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3302933E+00  (-0.5383755E-02)
 number of electron     895.9999483 magnetization 
 augmentation part      199.7592373 magnetization 

  free energy =  -0.143424405589E+04  energy without entropy=  -0.143415348763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0748
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6519: real time    3.6523
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7957: real time    3.8210

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7730037E-02  (-0.8407237E-02)
 number of electron     895.9999483 magnetization 
 augmentation part      199.7597434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.1358  2.1358  1.9488  1.9488  1.5169  1.5169  1.2660  1.2660  1.2445  1.2445
  0.9464  0.9464  0.7583  0.7583  0.7810  0.6262  0.6262  0.6601  0.5961  0.5961
  0.4325  0.4325  0.4680  0.4680  0.2319  0.2749  0.2749  0.3981  0.3981  0.4713
  0.4713  0.4006  0.4006  0.3130  0.3425  0.3538  0.4436  0.4436  0.4436

  free energy =  -0.143425178593E+04  energy without entropy=  -0.143416145519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0709
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3669: real time    3.3673
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5079: real time    3.5329

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3176890E-03  (-0.5231245E-03)
 number of electron     895.9999483 magnetization 
 augmentation part      199.7581599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.0962  2.0962  1.8895  1.8895  1.5429  1.5429  1.1486  1.1486  1.1325  1.1325
  0.9113  0.9113  0.6842  0.6842  0.6084  0.6084  0.6237  0.4694  0.4694  0.5209
  0.5209  0.4065  0.4065  0.5256  0.5256  0.2401  0.4038  0.4038  0.3117  0.3117
  0.4318  0.4318  0.3377  0.3377  0.4097

  free energy =  -0.143425210362E+04  energy without entropy=  -0.143416175170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2782(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0704
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3901: real time    2.3903
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4641: real time    2.4889

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4001446E-04  (-0.8711721E-04)
 number of electron     895.9999483 magnetization 
 augmentation part      199.7581599 magnetization 

  free energy =  -0.143425214363E+04  energy without entropy=  -0.143416200024E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5626: real time    0.5631
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.18925-17045.57256-17183.57902  -168.46197  -424.62752  -376.67550
  Hartree  2549.44649  2694.51931  2558.52222  -142.69065  -362.43919  -234.41359
  E(xc)   -3993.90125 -3992.29284 -3991.09199     1.30158    -0.58047    -1.29388
  Local    2352.18253  2058.44223  2335.33941   313.99026   790.31215   594.79240
  n-local -2682.50597 -2682.50597 -2682.50597     0.00000     0.00000     0.00000
  augment  1409.00215  1409.00215  1409.00215     0.00000     0.00000     0.00000
  Kinetic 10512.99805 10507.95872 10507.77118    -4.29519     0.43440     8.66276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.59874   -26.08044   -22.17351    -0.15598     3.09938    -8.92781
  in kB     -13.92212   -18.52646   -15.75113    -0.11080     2.20167    -6.34195
  external pressure =      -16.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      2.53 kB
  Total+kin.     3.895      -0.274       3.977      -3.506       2.654     -11.514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25214363 eV

  energy  without entropy=    -1434.16200024  energy(sigma->0) =    -1434.22209583
 
 d Force =-0.3224961E+00[-0.463E+00,-0.182E+00]  d Energy =-0.3222281E+00-0.268E-03
 d Force =-0.3984677E+01[-0.629E+01,-0.168E+01]  d Ewald  =-0.3983582E+01-0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.252144  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.853456 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5337: real time    0.7492
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4627.55       4595.62

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.5484: real time   15.9688


--------------------------------------- Iteration   2783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0911
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7720: real time    3.7723
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8972: real time    3.9534

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3335033E+00  (-0.5008203E-02)
 number of electron     895.9999393 magnetization 
 augmentation part      199.7659268 magnetization 

  free energy =  -0.143391860032E+04  energy without entropy=  -0.143383774212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0626
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6584: real time    3.6588
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8162

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8003110E-02  (-0.8728297E-02)
 number of electron     895.9999393 magnetization 
 augmentation part      199.7682101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.1458  2.1458  1.8794  1.8794  1.5467  1.5467  1.3584  1.3584  1.0764  1.0764
  0.9363  0.9363  0.8509  0.8509  0.5880  0.5880  0.6168  0.6168  0.4424  0.4424
  0.6125  0.5894  0.4634  0.4634  0.2894  0.2894  0.2839  0.3212  0.4164  0.4164
  0.3846  0.3846  0.4669  0.4669  0.3771  0.4318  0.4318

  free energy =  -0.143392660343E+04  energy without entropy=  -0.143384588849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0605
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3896: real time    3.3901
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5244: real time    3.5460

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3111823E-03  (-0.5435179E-03)
 number of electron     895.9999393 magnetization 
 augmentation part      199.7668725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.1367  2.1367  1.8506  1.8506  1.5597  1.5597  1.3909  1.3909  1.0897  1.0897
  0.8889  0.8889  0.9028  0.9028  0.6816  0.6816  0.6043  0.6043  0.4025  0.4025
  0.6218  0.4916  0.4916  0.5969  0.4295  0.4295  0.4075  0.4075  0.3063  0.3063
  0.2831  0.3140  0.4498  0.4498  0.3744  0.3744  0.4421  0.4421

  free energy =  -0.143392691461E+04  energy without entropy=  -0.143384605407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2783(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0666: real time    0.0985
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2863: real time    2.2866
       DOS:  cpu time    0.0020: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3797: real time    2.4123

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2034439E-04  (-0.6704839E-04)
 number of electron     895.9999393 magnetization 
 augmentation part      199.7668725 magnetization 

  free energy =  -0.143392693495E+04  energy without entropy=  -0.143384625424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5592: real time    0.5600
    STRESS:  cpu time    0.2059: real time    0.2059
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.47913-17029.49109-17197.97913  -185.91703  -435.59829  -366.31627
  Hartree  2549.94362  2705.08454  2551.64967  -154.68120  -368.50614  -225.24363
  E(xc)   -3994.19469 -3992.40907 -3991.07755     1.15483    -0.45453    -1.19398
  Local    2349.94731  2032.88042  2356.93912   343.91336   807.03434   573.83561
  n-local -2682.56108 -2682.56108 -2682.56108     0.00000     0.00000     0.00000
  augment  1408.79715  1408.79715  1408.79715     0.00000     0.00000     0.00000
  Kinetic 10513.99816 10508.36971 10508.25594    -4.50844     0.10258     9.52608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.18016   -24.96090   -21.60735    -0.03848     2.57796    -9.39218
  in kB     -12.91442   -17.73118   -15.34896    -0.02733     1.83127    -6.67181
  external pressure =      -15.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.27 kB
  Total+kin.     5.108       0.776       3.914      -3.542       2.223     -11.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.92693495 eV

  energy  without entropy=    -1433.84625424  energy(sigma->0) =    -1433.90004138
 
 d Force =-0.3253477E+00[-0.464E+00,-0.186E+00]  d Energy =-0.3252087E+00-0.139E-03
 d Force =-0.4392302E+01[-0.667E+01,-0.212E+01]  d Ewald  =-0.4391343E+01-0.959E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.926935  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.528248 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5313: real time    0.5912
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4629.09       4599.14

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5427: real time   15.8158


--------------------------------------- Iteration   2784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6890: real time    3.6893
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8162: real time    3.8416

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3308419E+00  (-0.5168829E-02)
 number of electron     895.9999536 magnetization 
 augmentation part      199.7722671 magnetization 

  free energy =  -0.143359607269E+04  energy without entropy=  -0.143352997702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6768: real time    3.6771
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8068: real time    3.8352

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9198522E-02  (-0.1001641E-01)
 number of electron     895.9999536 magnetization 
 augmentation part      199.7730602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.1160  2.1160  1.8510  1.8510  1.6367  1.2283  1.2283  1.3141  1.2218  1.0373
  1.0373  0.7118  0.7118  0.7500  0.7500  0.7064  0.4282  0.4282  0.4805  0.4805
  0.5424  0.5424  0.5556  0.3957  0.3957  0.2731  0.3252  0.3252  0.4236  0.4236
  0.3309  0.4229  0.4229  0.3735  0.3735

  free energy =  -0.143360527121E+04  energy without entropy=  -0.143353910585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0618
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5132: real time    3.5135
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6520: real time    3.6697

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4322685E-03  (-0.6943439E-03)
 number of electron     895.9999536 magnetization 
 augmentation part      199.7733289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.1044  2.1044  1.8696  1.8696  1.7180  1.2963  1.2963  1.2849  1.1941  1.0419
  1.0419  0.8021  0.8021  0.6750  0.6750  0.7126  0.5047  0.5047  0.4599  0.4599
  0.5327  0.5327  0.5565  0.4130  0.4130  0.3897  0.3897  0.2635  0.3315  0.3315
  0.3014  0.4711  0.4711  0.4014  0.4014  0.3731

  free energy =  -0.143360570348E+04  energy without entropy=  -0.143353930936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2784(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0602
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.6805: real time    2.6808
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    2.8187: real time    2.8359

 eigenvalue-minimisations  :  1176
 total energy-change (2. order) : 0.3821304E-05  (-0.1081014E-03)
 number of electron     895.9999536 magnetization 
 augmentation part      199.7726705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.0933  2.0933  1.9304  1.9304  1.7303  1.4277  1.4277  1.3762  1.2353  0.9514
  0.9514  0.9402  0.7044  0.7044  0.7686  0.7686  0.6132  0.6132  0.5276  0.5276
  0.4344  0.4344  0.2424  0.4432  0.4432  0.5199  0.5199  0.3630  0.3630  0.3323
  0.3323  0.2943  0.4530  0.4519  0.3751  0.3751  0.3695

  free energy =  -0.143360569966E+04  energy without entropy=  -0.143353930801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2784(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    1.9505: real time    1.9507
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0119: real time    2.0483

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.2052949E-04  (-0.2251675E-04)
 number of electron     895.9999536 magnetization 
 augmentation part      199.7726705 magnetization 

  free energy =  -0.143360567913E+04  energy without entropy=  -0.143353950836E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5550: real time    0.5554
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.43812-17012.92265-17212.89696  -202.28924  -445.92796  -354.95370
  Hartree  2550.98101  2715.88925  2544.56256  -165.93931  -374.57084  -215.52883
  E(xc)   -3994.46363 -3992.54444 -3991.07614     1.02333    -0.33599    -1.08461
  Local    2346.90620  2006.70543  2379.18614   371.93147   823.12374   551.44140
  n-local -2682.67203 -2682.67203 -2682.67203     0.00000     0.00000     0.00000
  augment  1408.55935  1408.55935  1408.55935     0.00000     0.00000     0.00000
  Kinetic 10514.82414 10508.86968 10508.71050    -4.64450    -0.18453    10.22170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.93455   -23.74688   -21.25805     0.08175     2.10442    -9.90404
  in kB     -12.02960   -16.86879   -15.10083     0.05807     1.49489    -7.03541
  external pressure =      -14.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.93 kB
  Total+kin.     6.189       1.910       3.697      -3.540       1.829     -11.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60567913 eV

  energy  without entropy=    -1433.53950836  energy(sigma->0) =    -1433.58362221
 
 d Force =-0.3211690E+00[-0.459E+00,-0.183E+00]  d Energy =-0.3212558E+00 0.868E-04
 d Force =-0.4692426E+01[-0.693E+01,-0.245E+01]  d Ewald  =-0.4691600E+01-0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.605679  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.206992 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5299: real time    0.5859
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36879.61 KBytes
  max/ min on nodes  :       4630.36       4599.98

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   18.0507: real time   18.2917


--------------------------------------- Iteration   2785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0590
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7488: real time    3.7492
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8748: real time    3.8970

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3204361E+00  (-0.5658762E-02)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7794495 magnetization 

  free energy =  -0.143328526358E+04  energy without entropy=  -0.143323683847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0605
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6566: real time    3.6569
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7864: real time    3.8130

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1012038E-01  (-0.1091685E-01)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7780816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.2097  2.0357  2.0357  1.8779  1.8779  1.5592  1.4234  1.4234  1.2965  1.0445
  1.0445  1.0121  0.7997  0.7997  0.6899  0.6899  0.6700  0.4556  0.4556  0.5410
  0.5410  0.5742  0.5742  0.4680  0.4680  0.2738  0.3537  0.3537  0.3035  0.3035
  0.4286  0.4286  0.3681  0.3681  0.4612  0.4612  0.4747  0.3966  0.3827

  free energy =  -0.143329538396E+04  energy without entropy=  -0.143324695390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0632
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3875: real time    3.3878
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5248: real time    3.5452

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4839024E-03  (-0.6254831E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7793230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.4317  2.0586  2.0586  1.6268  1.5133  1.5133  1.4115  1.2672  1.2672  0.9519
  0.7971  0.7971  0.6163  0.6163  0.6930  0.6930  0.6243  0.5626  0.5626  0.4705
  0.4705  0.4084  0.4084  0.2544  0.3899  0.3899  0.3323  0.3323  0.3090  0.3297
  0.3975  0.3975  0.4452  0.4375  0.4110

  free energy =  -0.143329586786E+04  energy without entropy=  -0.143324743777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2785(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0587
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3778: real time    2.3780
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4486: real time    2.4648

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4302932E-04  (-0.7660905E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7793230 magnetization 

  free energy =  -0.143329591089E+04  energy without entropy=  -0.143324743768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0416: real time    0.0420
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.07159-16996.25848-17228.05906  -217.44917  -455.39623  -342.69345
  Hartree  2551.96807  2726.83395  2537.44428  -176.34502  -380.35247  -205.54875
  E(xc)   -3994.69784 -3992.68425 -3991.07471     0.90800    -0.23316    -0.96824
  Local    2343.60152  1980.32802  2401.62931   397.76485   838.08734   528.02937
  n-local -2682.80733 -2682.80733 -2682.80733     0.00000     0.00000     0.00000
  augment  1408.32279  1408.32279  1408.32279     0.00000     0.00000     0.00000
  Kinetic 10515.53131 10509.48006 10509.13122    -4.67295    -0.40452    10.73256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.78455   -22.41672   -21.04497     0.20571     1.70097   -10.44852
  in kB     -11.21268   -15.92390   -14.94947     0.14613     1.20829    -7.42219
  external pressure =      -14.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      4.57 kB
  Total+kin.     7.188       3.136       3.391      -3.496       1.488     -11.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29591089 eV

  energy  without entropy=    -1433.24743768  energy(sigma->0) =    -1433.27975315
 
 d Force =-0.3093043E+00[-0.446E+00,-0.172E+00]  d Energy =-0.3097682E+00 0.464E-03
 d Force =-0.4869086E+01[-0.707E+01,-0.267E+01]  d Ewald  =-0.4868377E+01-0.709E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1166


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.295911  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.897223 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5268: real time    0.6109
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4630.78       4597.03

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5741: real time   15.8273


--------------------------------------- Iteration   2786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0876
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8324: real time    3.8328
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9614: real time    4.0097

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3018495E+00  (-0.6667500E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7834708 magnetization 

  free energy =  -0.143299401841E+04  energy without entropy=  -0.143296447788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0700
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6466: real time    3.6469
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0591: real time    0.0609
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7815: real time    3.8129

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1126375E-01  (-0.1189766E-01)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7870798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.4288  2.0892  2.0892  1.7689  1.4969  1.4969  1.4505  1.4505  1.2858  0.9810
  0.7719  0.7719  0.7744  0.7744  0.5996  0.5996  0.6802  0.6802  0.6728  0.6185
  0.4640  0.4640  0.4309  0.4309  0.3902  0.3902  0.2668  0.3001  0.3407  0.3407
  0.3244  0.4214  0.4214  0.4383  0.4383  0.3862  0.3862

  free energy =  -0.143300528215E+04  energy without entropy=  -0.143297585559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0657
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4869: real time    3.4873
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6259: real time    3.6485

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4373461E-03  (-0.7253970E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7863391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.3762  2.0962  2.0962  1.9054  1.4552  1.4552  1.4755  1.4755  1.2994  0.7998
  0.7998  0.9327  0.7558  0.7558  0.6935  0.6935  0.7245  0.5948  0.5948  0.6590
  0.4622  0.4622  0.4361  0.4361  0.2291  0.3984  0.3984  0.2838  0.4414  0.4414
  0.3419  0.3419  0.3457  0.3457  0.4331  0.4331  0.4445  0.3834

  free energy =  -0.143300571950E+04  energy without entropy=  -0.143297655479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2786(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3579: real time    2.3581
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4290: real time    2.4524

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3381301E-04  (-0.7903320E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.7863391 magnetization 

  free energy =  -0.143300575331E+04  energy without entropy=  -0.143297654190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5531: real time    0.5534
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0029
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.39807-16979.90995-17243.16878  -231.28203  -463.80639  -329.64871
  Hartree  2553.79145  2737.62339  2530.57174  -185.60835  -385.99559  -195.46081
  E(xc)   -3994.87685 -3992.81360 -3991.06404     0.80945    -0.14586    -0.84056
  Local    2339.26020  1954.54421  2423.83411   420.94730   851.92981   503.95067
  n-local -2682.99068 -2682.99068 -2682.99068     0.00000     0.00000     0.00000
  augment  1408.13018  1408.13018  1408.13018     0.00000     0.00000     0.00000
  Kinetic 10516.06478 10510.16455 10509.53439    -4.53965    -0.58335    11.00547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.65047   -20.88338   -20.78457     0.32671     1.39862   -10.99394
  in kB     -10.40708   -14.83468   -14.76449     0.23208     0.99352    -7.80963
  external pressure =      -13.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      5.27 kB
  Total+kin.     8.160       4.510       3.138      -3.409       1.223     -11.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.00575331 eV

  energy  without entropy=    -1432.97654190  energy(sigma->0) =    -1432.99601618
 
 d Force =-0.2895746E+00[-0.426E+00,-0.153E+00]  d Energy =-0.2901576E+00 0.583E-03
 d Force =-0.4912925E+01[-0.707E+01,-0.276E+01]  d Ewald  =-0.4912268E+01-0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0146

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.005753  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.607066 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5275: real time    0.6139
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4629.09       4596.89

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.010
     LOOP+:  cpu time   15.7475: real time   16.1076


--------------------------------------- Iteration   2787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0615
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.8006: real time    3.8010
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9261: real time    3.9511

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2722546E+00  (-0.5037006E-02)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7935104 magnetization 

  free energy =  -0.143273346490E+04  energy without entropy=  -0.143272321259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6691: real time    3.6694
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8061: real time    3.8294

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9538553E-02  (-0.1019054E-01)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7907059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.3588  2.2579  1.7254  1.7254  1.6097  1.4570  1.4570  0.9029  0.9029  0.9090
  0.9090  0.8946  0.7854  0.5854  0.5854  0.6551  0.6551  0.6658  0.6658  0.4307
  0.4307  0.2333  0.3813  0.3813  0.4117  0.4117  0.2967  0.2967  0.4321  0.4321
  0.4076  0.4076  0.3666  0.3666  0.3745

  free energy =  -0.143274300345E+04  energy without entropy=  -0.143273258177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0655
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3988: real time    3.3991
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5342: real time    3.5590

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4146328E-03  (-0.5893028E-03)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7904445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.4079  2.2635  1.7957  1.7957  1.4873  1.4873  1.5162  0.9456  0.9456  1.0147
  0.8143  0.8143  0.8487  0.6762  0.6762  0.6064  0.6064  0.6580  0.6580  0.4330
  0.4330  0.4104  0.4104  0.2553  0.4044  0.4044  0.2866  0.3368  0.3368  0.3838
  0.3838  0.4334  0.4334  0.4321  0.4321  0.3698

  free energy =  -0.143274341808E+04  energy without entropy=  -0.143273307833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2787(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0616
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    2.2605: real time    2.2608
       DOS:  cpu time    0.0019: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3229: real time    2.3520

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4462563E-04  (-0.6781923E-04)
 number of electron     896.0000259 magnetization 
 augmentation part      199.7904445 magnetization 

  free energy =  -0.143274346271E+04  energy without entropy=  -0.143273313679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5631: real time    0.5634
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.44784-16964.29664-17257.91180  -243.69094  -470.99577  -315.94116
  Hartree  2555.08960  2747.78872  2523.42386  -193.82940  -390.89298  -185.20466
  E(xc)   -3995.01835 -3992.94183 -3991.06141     0.73110    -0.07490    -0.70899
  Local    2335.00475  1929.95181  2445.71772   441.41988   863.90074   479.27015
  n-local -2683.18168 -2683.18168 -2683.18168     0.00000     0.00000     0.00000
  augment  1407.91507  1407.91507  1407.91507     0.00000     0.00000     0.00000
  Kinetic 10516.44947 10510.87918 10509.92884    -4.21704    -0.76930    11.07998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.82047   -19.51685   -20.80088     0.41361     1.16779   -11.50468
  in kB      -9.81748   -13.86396   -14.77608     0.29381     0.82955    -8.17244
  external pressure =      -12.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      5.79 kB
  Total+kin.     8.895       5.761       2.718      -3.297       1.013     -11.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.74346271 eV

  energy  without entropy=    -1432.73313679  energy(sigma->0) =    -1432.74002073
 
 d Force =-0.2620717E+00[-0.397E+00,-0.127E+00]  d Energy =-0.2622906E+00 0.219E-03
 d Force =-0.4820968E+01[-0.694E+01,-0.271E+01]  d Ewald  =-0.4820303E+01-0.665E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1431


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.743463  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.344775 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5314: real time    0.6809
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36885.09 KBytes
  max/ min on nodes  :       4631.48       4598.58

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5353: real time   15.9098


--------------------------------------- Iteration   2788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0834
    SETDIJ:  cpu time    0.0240: real time    0.0245
     EDDAV:  cpu time    3.8033: real time    3.8038
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9286: real time    3.9763

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2342287E+00  (-0.4216887E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7922011 magnetization 

  free energy =  -0.143250918938E+04  energy without entropy=  -0.143251583218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0780
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.6674: real time    3.6678
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8058: real time    3.8419

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7680717E-02  (-0.8351378E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7958187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.4251  2.2664  1.7551  1.7551  1.5313  1.5313  1.2261  1.2261  1.2314  0.9458
  0.9458  0.8003  0.8003  0.6857  0.6857  0.5503  0.5503  0.6946  0.6946  0.6452
  0.6452  0.4466  0.4466  0.2433  0.2814  0.3947  0.3947  0.3534  0.3534  0.3514
  0.3514  0.4884  0.4357  0.4357  0.3661  0.4360  0.4180  0.4180

  free energy =  -0.143251687010E+04  energy without entropy=  -0.143252330443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0868
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4263: real time    3.4267
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5676: real time    3.6084

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3602082E-03  (-0.5051666E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7955098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.4453  2.2966  1.8472  1.6223  1.6223  1.5397  1.5397  1.2376  1.2376  1.1555
  0.8005  0.8005  0.8495  0.7413  0.7413  0.5388  0.5388  0.6839  0.6839  0.5451
  0.5451  0.5773  0.5773  0.4291  0.4291  0.2566  0.4203  0.4203  0.3563  0.3563
  0.2959  0.3141  0.3141  0.4383  0.4383  0.4495  0.4495  0.3766  0.3766

  free energy =  -0.143251723030E+04  energy without entropy=  -0.143252397408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2788(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0716
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    2.2419: real time    2.2421
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3099: real time    2.3424

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3114129E-04  (-0.6048160E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7955098 magnetization 

  free energy =  -0.143251726145E+04  energy without entropy=  -0.143252384467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0629
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.26868-16949.82902-17271.96458  -254.60001  -476.84392  -301.69773
  Hartree  2557.10635  2757.11772  2516.99960  -200.90623  -395.55469  -175.15162
  E(xc)   -3995.10535 -3993.04563 -3991.05188     0.67119    -0.02349    -0.57559
  Local    2329.74545  1907.37309  2466.14485   459.04716   874.42396   454.47739
  n-local -2683.33695 -2683.33695 -2683.33695     0.00000     0.00000     0.00000
  augment  1407.73658  1407.73658  1407.73658     0.00000     0.00000     0.00000
  Kinetic 10516.69218 10511.57174 10510.30137    -3.67396    -0.98589    10.97756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.06191   -18.04394   -20.80250     0.53814     1.01598   -11.97001
  in kB      -9.27863   -12.81766   -14.77723     0.38227     0.72171    -8.50299
  external pressure =      -12.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      6.33 kB
  Total+kin.     9.557       7.076       2.348      -3.109       0.862     -11.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.51726145 eV

  energy  without entropy=    -1432.52384467  energy(sigma->0) =    -1432.51945585
 
 d Force =-0.2260476E+00[-0.359E+00,-0.928E-01]  d Energy =-0.2262013E+00 0.154E-03
 d Force =-0.4594461E+01[-0.667E+01,-0.252E+01]  d Ewald  =-0.4593708E+01-0.753E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.517261  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.118574 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5294: real time    0.5906
    FEWALD:  cpu time    0.0090: real time    0.0113

 real space projection operators:
  total allocation   :      36887.06 KBytes
  max/ min on nodes  :       4632.19       4597.17

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5644: real time   15.8908


--------------------------------------- Iteration   2789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1752
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.7593: real time    3.7607
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    4.0259

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1900570E+00  (-0.4188184E-02)
 number of electron     895.9999855 magnetization 
 augmentation part      199.7998772 magnetization 

  free energy =  -0.143232717334E+04  energy without entropy=  -0.143234738018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6437: real time    3.6440
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.7993

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7374275E-02  (-0.7998245E-02)
 number of electron     895.9999855 magnetization 
 augmentation part      199.7953526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2916  2.1015  1.8161  1.8161  1.5624  1.5624  1.3126  1.3126  1.0644  1.0644
  0.7882  0.7882  0.7724  0.7724  0.5701  0.5701  0.7168  0.6397  0.5272  0.5272
  0.2561  0.2561  0.4515  0.4515  0.3616  0.3616  0.4882  0.4882  0.2936  0.4264
  0.4264  0.4103  0.4103  0.3478  0.3778  0.3778

  free energy =  -0.143233454762E+04  energy without entropy=  -0.143235461960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0646
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.3867: real time    3.3870
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5280: real time    3.5474

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3244226E-03  (-0.4964341E-03)
 number of electron     895.9999855 magnetization 
 augmentation part      199.7968780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.3709  2.1461  1.8224  1.8224  1.5279  1.5279  1.3775  1.3775  1.0690  1.0690
  0.7697  0.7697  0.7916  0.7916  0.5655  0.5655  0.6840  0.6840  0.6881  0.5284
  0.5284  0.2663  0.2663  0.4317  0.4317  0.3710  0.3710  0.3724  0.3724  0.3092
  0.3092  0.4562  0.4562  0.4602  0.3580  0.4055  0.4055

  free energy =  -0.143233487204E+04  energy without entropy=  -0.143235518516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2789(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1925: real time    2.1927
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2637: real time    2.2813

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3637337E-04  (-0.5647019E-04)
 number of electron     895.9999855 magnetization 
 augmentation part      199.7968780 magnetization 

  free energy =  -0.143233490842E+04  energy without entropy=  -0.143235517909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5551: real time    0.5552
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.91890-16936.89228-17285.00273  -263.95846  -481.28005  -287.04684
  Hartree  2559.11080  2765.73086  2511.15397  -206.65743  -399.50797  -165.24689
  E(xc)   -3995.14736 -3993.12572 -3991.04992     0.63126     0.01371    -0.44155
  Local    2324.20077  1886.91139  2484.88814   473.56946   883.00135   429.68186
  n-local -2683.45474 -2683.45474 -2683.45474     0.00000     0.00000     0.00000
  augment  1407.55337  1407.55337  1407.55337     0.00000     0.00000     0.00000
  Kinetic 10516.80161 10512.12616 10510.66301    -2.93573    -1.28786    10.72033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.48594   -16.78244   -20.88039     0.64910     0.93917   -12.33309
  in kB      -8.86949   -11.92155   -14.83255     0.46109     0.66715    -8.76091
  external pressure =      -11.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.75 kB
  Total+kin.    10.065       8.220       1.975      -2.882       0.770     -11.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.33490842 eV

  energy  without entropy=    -1432.35517909  energy(sigma->0) =    -1432.34166531
 
 d Force =-0.1822532E+00[-0.314E+00,-0.503E-01]  d Energy =-0.1823530E+00 0.998E-04
 d Force =-0.4249309E+01[-0.629E+01,-0.221E+01]  d Ewald  =-0.4248389E+01-0.920E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1416


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.334908  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.936221 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5233: real time    0.6282
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4631.48       4595.20

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.3945: real time   15.8321


--------------------------------------- Iteration   2790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1305
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7749: real time    3.7752
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9017: real time    3.9973

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1411890E+00  (-0.4765307E-02)
 number of electron     895.9999617 magnetization 
 augmentation part      199.7972646 magnetization 

  free energy =  -0.143219368304E+04  energy without entropy=  -0.143222299468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0863
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6321: real time    3.6324
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8127

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7852178E-02  (-0.8470278E-02)
 number of electron     895.9999617 magnetization 
 augmentation part      199.7949433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.3367  2.1659  1.8183  1.8183  1.7034  1.4797  1.4797  1.4858  1.0777  1.0777
  0.8942  0.8942  0.7561  0.7561  0.5671  0.5671  0.6972  0.6972  0.7096  0.5031
  0.5031  0.5174  0.5174  0.5819  0.2566  0.2566  0.3617  0.3617  0.4072  0.4072
  0.4417  0.4417  0.4531  0.4531  0.3436  0.3436  0.3226  0.3673  0.3673

  free energy =  -0.143220153522E+04  energy without entropy=  -0.143223093719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0644
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.4501: real time    3.4504
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5780: real time    3.6097

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3719433E-03  (-0.5267054E-03)
 number of electron     895.9999617 magnetization 
 augmentation part      199.7971043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.2883  2.0383  1.8261  1.8261  1.5928  1.5928  1.1872  1.1872  1.0985  1.0985
  0.6903  0.6903  0.7122  0.7122  0.7051  0.6185  0.6185  0.4731  0.4731  0.5524
  0.5524  0.3973  0.3973  0.3067  0.3067  0.3396  0.3396  0.2910  0.3869  0.3869
  0.4374  0.4374  0.4289  0.4166  0.3453

  free energy =  -0.143220190717E+04  energy without entropy=  -0.143223130059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2790(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0609
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2067: real time    2.2070
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2774: real time    2.2955

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3722049E-04  (-0.5733336E-04)
 number of electron     895.9999617 magnetization 
 augmentation part      199.7971043 magnetization 

  free energy =  -0.143220194439E+04  energy without entropy=  -0.143223126446E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5614: real time    0.5615
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.46781-16925.82502-17296.71378  -271.74213  -484.28662  -272.11799
  Hartree  2561.44035  2773.26760  2505.66935  -211.04656  -403.12286  -155.77000
  E(xc)   -3995.13833 -3993.17143 -3991.04625     0.61326     0.03561    -0.30704
  Local    2318.04073  1869.21814  2501.83214   484.91844   890.00404   405.29794
  n-local -2683.52604 -2683.52604 -2683.52604     0.00000     0.00000     0.00000
  augment  1407.39911  1407.39911  1407.39911     0.00000     0.00000     0.00000
  Kinetic 10516.76065 10512.52859 10510.98732    -2.01681    -1.67785    10.34796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.12281   -15.74052   -21.02962     0.72621     0.95233   -12.54914
  in kB      -8.61154   -11.18141   -14.93857     0.51587     0.67649    -8.91438
  external pressure =      -11.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.06 kB
  Total+kin.    10.393       9.180       1.613      -2.633       0.746     -11.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20194439 eV

  energy  without entropy=    -1432.23126446  energy(sigma->0) =    -1432.21171774
 
 d Force =-0.1328002E+00[-0.264E+00,-0.151E-02]  d Energy =-0.1329640E+00 0.164E-03
 d Force =-0.3808226E+01[-0.582E+01,-0.179E+01]  d Ewald  =-0.3807106E+01-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.201944  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.803257 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5345: real time    0.6352
    FEWALD:  cpu time    0.0086: real time    0.0095

 real space projection operators:
  total allocation   :      36875.95 KBytes
  max/ min on nodes  :       4631.62       4597.73

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4777: real time   15.8789


--------------------------------------- Iteration   2791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0875
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7414: real time    3.7418
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8699: real time    3.9194

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8918649E-01  (-0.5219817E-02)
 number of electron     895.9999509 magnetization 
 augmentation part      199.7953400 magnetization 

  free energy =  -0.143211272068E+04  energy without entropy=  -0.143214530208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6219: real time    3.6222
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.7806

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8305065E-02  (-0.8920458E-02)
 number of electron     895.9999509 magnetization 
 augmentation part      199.7936521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.2826  2.0600  1.8920  1.8920  1.6082  1.6082  1.1406  1.1406  1.1721  1.1721
  0.8072  0.8072  0.6809  0.6809  0.7414  0.7218  0.6348  0.6348  0.4997  0.4997
  0.5529  0.5529  0.2987  0.2987  0.4278  0.4278  0.2909  0.3403  0.3403  0.3758
  0.3758  0.4424  0.4424  0.4341  0.3789  0.3789  0.3516

  free energy =  -0.143212102574E+04  energy without entropy=  -0.143215362479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.4046: real time    3.4050
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5330: real time    3.5622

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4268805E-03  (-0.5389164E-03)
 number of electron     895.9999509 magnetization 
 augmentation part      199.7939227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2872  1.9468  1.9468  2.0103  1.5999  1.5999  1.1992  1.1992  1.1553  1.1553
  0.8727  0.8727  0.6987  0.6987  0.7247  0.7247  0.6422  0.6422  0.3847  0.3847
  0.5181  0.5181  0.5697  0.2818  0.2818  0.4881  0.4881  0.3479  0.3479  0.4036
  0.4036  0.4270  0.4270  0.4497  0.3384  0.3384  0.3804  0.3804

  free energy =  -0.143212145262E+04  energy without entropy=  -0.143215400506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2791(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2740: real time    2.2742
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3357: real time    2.3629

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4645433E-04  (-0.6393035E-04)
 number of electron     895.9999509 magnetization 
 augmentation part      199.7939227 magnetization 

  free energy =  -0.143212149908E+04  energy without entropy=  -0.143215419052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.99366-16916.90275-17306.81273  -277.95522  -485.90027  -257.03883
  Hartree  2563.68651  2779.82482  2500.56543  -214.37920  -405.99805  -146.46035
  E(xc)   -3995.08150 -3993.17250 -3991.03723     0.61734     0.04477    -0.17419
  Local    2311.71659  1854.43541  2516.66312   493.43778   895.01527   381.16014
  n-local -2683.51318 -2683.51318 -2683.51318     0.00000     0.00000     0.00000
  augment  1407.27655  1407.27655  1407.27655     0.00000     0.00000     0.00000
  Kinetic 10516.64699 10512.73521 10511.27192    -0.96932    -2.17692     9.91214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.89316   -14.94792   -21.21761     0.75138     0.98479   -12.60109
  in kB      -8.44841   -10.61838   -15.07210     0.53375     0.69956    -8.95129
  external pressure =      -11.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      7.27 kB
  Total+kin.    10.597       9.927       1.292      -2.380       0.739     -10.818


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.12149908 eV

  energy  without entropy=    -1432.15419052  energy(sigma->0) =    -1432.13239622
 
 d Force =-0.8028322E-01[-0.212E+00, 0.510E-01]  d Energy =-0.8044531E-01 0.162E-03
 d Force =-0.3299105E+01[-0.530E+01,-0.130E+01]  d Ewald  =-0.3297755E+01-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.121499  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.722812 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5243: real time    0.5889
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4632.33       4596.61

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.4304: real time   15.6891


--------------------------------------- Iteration   2792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0803
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7424: real time    3.7427
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.9139

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3664544E-01  (-0.5589378E-02)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7910286 magnetization 

  free energy =  -0.143208480718E+04  energy without entropy=  -0.143211397410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6531: real time    3.6535
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7817: real time    3.8091

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8539936E-02  (-0.9174488E-02)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7882101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.2134  2.0951  1.9081  1.9081  1.4553  1.4553  1.1764  1.1764  1.1109  0.9003
  0.9003  0.8182  0.8182  0.7498  0.7498  0.5423  0.5423  0.5472  0.5472  0.4795
  0.4795  0.3958  0.3958  0.3042  0.3042  0.3053  0.3053  0.4742  0.3878  0.3878
  0.4097  0.4097  0.3919  0.3973  0.3973

  free energy =  -0.143209334712E+04  energy without entropy=  -0.143212258154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0638: real time    0.0838
    SETDIJ:  cpu time    0.0258: real time    0.0265
     EDDAV:  cpu time    3.4424: real time    3.4428
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6003: real time    3.6218

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4550659E-03  (-0.5480418E-03)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7884396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1781  2.0915  1.8929  1.8929  1.5655  1.4868  1.4868  1.1744  1.1744  0.8593
  0.8593  0.8669  0.8669  0.7684  0.7684  0.5982  0.5982  0.4815  0.4815  0.4096
  0.4096  0.3012  0.3012  0.5053  0.5053  0.5187  0.3084  0.3084  0.4780  0.3794
  0.3794  0.3882  0.4007  0.4007  0.3822  0.3822

  free energy =  -0.143209380219E+04  energy without entropy=  -0.143212312861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2792(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2236: real time    2.2238
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2928: real time    2.3185

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4598145E-04  (-0.6771084E-04)
 number of electron     895.9999567 magnetization 
 augmentation part      199.7884396 magnetization 

  free energy =  -0.143209384817E+04  energy without entropy=  -0.143212311492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.58505-16910.32241-17315.05284  -282.63255  -486.21014  -241.93097
  Hartree  2565.47594  2784.84567  2496.51348  -216.58554  -408.17029  -137.50571
  E(xc)   -3994.98468 -3993.13308 -3991.02648     0.64466     0.04105    -0.04186
  Local    2305.70583  1843.28079  2528.50871   499.13807   898.13696   357.54158
  n-local -2683.42769 -2683.42769 -2683.42769     0.00000     0.00000     0.00000
  augment  1407.16912  1407.16912  1407.16912     0.00000     0.00000     0.00000
  Kinetic 10516.49420 10512.75028 10511.47705     0.15058    -2.75911     9.44966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.78380   -14.46880   -21.47012     0.71521     1.03847   -12.48731
  in kB      -8.37072   -10.27803   -15.25148     0.50806     0.73769    -8.87046
  external pressure =      -11.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.36 kB
  Total+kin.    10.684      10.409       1.000      -2.137       0.753     -10.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.09384817 eV

  energy  without entropy=    -1432.12311492  energy(sigma->0) =    -1432.10360375
 
 d Force =-0.2736969E-01[-0.159E+00, 0.104E+00]  d Energy =-0.2765091E-01 0.281E-03
 d Force =-0.2750252E+01[-0.474E+01,-0.761E+00]  d Ewald  =-0.2748723E+01-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1119


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.093848  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.695161 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5281: real time    0.6294
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4630.36       4596.33

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.4770: real time   15.8234


--------------------------------------- Iteration   2793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0679
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7070: real time    3.7073
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8328: real time    3.8657

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1270719E-01  (-0.5912276E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.7833485 magnetization 

  free energy =  -0.143210650938E+04  energy without entropy=  -0.143212556323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0656
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6549: real time    3.6553
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8995162E-02  (-0.9607164E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.7791769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.1684  2.0165  2.0165  1.8340  1.8340  1.4729  1.4729  1.2395  1.2395  0.9240
  0.9240  0.8626  0.8626  0.7394  0.7394  0.5940  0.5940  0.5192  0.5192  0.5543
  0.5543  0.2868  0.2868  0.5461  0.5298  0.3974  0.3974  0.4439  0.4439  0.3682
  0.3682  0.3008  0.4606  0.3377  0.3377  0.4119  0.4119  0.3671

  free energy =  -0.143211550454E+04  energy without entropy=  -0.143213464881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0768
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4540: real time    3.4543
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5873: real time    3.6269

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4626791E-03  (-0.5555327E-03)
 number of electron     895.9999722 magnetization 
 augmentation part      199.7810560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.1857  2.0296  2.0296  1.9126  1.7813  1.4594  1.4594  1.3014  1.3014  0.9900
  0.9900  0.8158  0.8158  0.8164  0.8164  0.5871  0.5871  0.6160  0.6160  0.5201
  0.5201  0.2142  0.2826  0.2826  0.3899  0.3899  0.5368  0.5368  0.4331  0.4331
  0.3619  0.3619  0.3065  0.4741  0.4589  0.3879  0.3879  0.3637  0.3791

  free energy =  -0.143211596722E+04  energy without entropy=  -0.143213526111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2793(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2039: real time    2.2042
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2647: real time    2.2957

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4434089E-04  (-0.6137644E-04)
 number of electron     895.9999722 magnetization 
 augmentation part      199.7810560 magnetization 

  free energy =  -0.143211601156E+04  energy without entropy=  -0.143213534895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5598: real time    0.5602
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.33720-16906.19599-17321.23669  -285.83770  -485.35217  -226.90747
  Hartree  2567.25557  2788.45980  2493.48449  -217.61264  -409.73976  -129.22937
  E(xc)   -3994.85100 -3993.05178 -3991.01099     0.69690     0.02790     0.09367
  Local    2299.68345  1835.74859  2537.30988   502.11160   899.57522   334.89412
  n-local -2683.28659 -2683.28659 -2683.28659     0.00000     0.00000     0.00000
  augment  1407.08576  1407.08576  1407.08576     0.00000     0.00000     0.00000
  Kinetic 10516.30814 10512.58044 10511.58159     1.28703    -3.40856     8.98859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.77334   -14.29125   -21.70403     0.64518     1.10263   -12.16046
  in kB      -8.36329   -10.15191   -15.41764     0.45831     0.78326    -8.63828
  external pressure =      -11.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.37 kB
  Total+kin.    10.669      10.628       0.800      -1.892       0.779     -10.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.11601156 eV

  energy  without entropy=    -1432.13534895  energy(sigma->0) =    -1432.12245736
 
 d Force = 0.2248630E-01[-0.111E+00, 0.156E+00]  d Energy = 0.2216339E-01 0.323E-03
 d Force =-0.2191762E+01[-0.418E+01,-0.204E+00]  d Ewald  =-0.2190114E+01-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1311


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.116012  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.717324 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5315: real time    0.6048
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4633.45       4594.08

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4128: real time   15.7091


--------------------------------------- Iteration   2794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0950
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6970: real time    3.6974
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8244: real time    3.8855

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5808963E-01  (-0.4686628E-02)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7753366 magnetization 

  free energy =  -0.143217405685E+04  energy without entropy=  -0.143217756050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0612
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6340: real time    3.6343
       DOS:  cpu time    0.0022: real time    1.6895
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    5.4745

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7478657E-02  (-0.8164036E-02)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7688232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.1432  2.1162  2.1162  1.9092  1.8217  1.3814  1.3814  1.2532  1.0748  1.0748
  0.8042  0.8042  0.6230  0.6230  0.7033  0.7033  0.5646  0.5646  0.6287  0.6287
  0.4007  0.4007  0.2990  0.2990  0.2645  0.4905  0.4905  0.3865  0.3865  0.4913
  0.3510  0.3510  0.3650  0.3650  0.4009  0.4009

  free energy =  -0.143218153551E+04  energy without entropy=  -0.143218527870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0724
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4815: real time    3.4820
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6077: real time    3.6487

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2542454E-03  (-0.5738794E-03)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7711720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2749  2.0077  2.0077  1.9813  1.6062  1.4704  1.4704  1.2994  1.0885  1.0885
  0.8054  0.8054  0.6277  0.6277  0.7045  0.7045  0.6544  0.6544  0.5496  0.5496
  0.4816  0.4816  0.2234  0.2979  0.2979  0.3597  0.3597  0.4083  0.4083  0.3191
  0.3191  0.5026  0.5026  0.4326  0.4326  0.3511  0.4042

  free energy =  -0.143218178975E+04  energy without entropy=  -0.143218539736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2794(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0629
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2434: real time    2.2436
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3065: real time    2.3346

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3033228E-04  (-0.6973067E-04)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7711720 magnetization 

  free energy =  -0.143218182008E+04  energy without entropy=  -0.143218540751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5640: real time    0.5641
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.34769-16904.54744-17325.22652  -287.66465  -483.49929  -212.07253
  Hartree  2568.94826  2791.02786  2491.51550  -217.63408  -410.96904  -121.34595
  E(xc)   -3994.68571 -3992.92786 -3990.98834     0.77118     0.00296     0.23316
  Local    2293.86837  1831.55666  2542.92274   502.66609   899.70234   313.00432
  n-local -2683.08379 -2683.08379 -2683.08379     0.00000     0.00000     0.00000
  augment  1407.03941  1407.03941  1407.03941     0.00000     0.00000     0.00000
  Kinetic 10516.10802 10512.22630 10511.51304     2.38511    -4.05699     8.54666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.78461   -14.34034   -21.93944     0.52364     1.17997   -11.63435
  in kB      -8.37129   -10.18677   -15.58486     0.37197     0.83820    -8.26456
  external pressure =      -11.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.31 kB
  Total+kin.    10.605      10.636       0.679      -1.669       0.820      -9.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.18182008 eV

  energy  without entropy=    -1432.18540751  energy(sigma->0) =    -1432.18301589
 
 d Force = 0.6621279E-01[-0.694E-01, 0.202E+00]  d Energy = 0.6580852E-01 0.404E-03
 d Force =-0.1649739E+01[-0.364E+01, 0.342E+00]  d Ewald  =-0.1648050E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.181820  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.783133 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5262: real time    0.6132
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4635.14       4594.22

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4620: real time   17.4515


--------------------------------------- Iteration   2795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0887
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7305: real time    3.7309
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8593: real time    3.9109

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9426355E-01  (-0.4682202E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7642611 magnetization 

  free energy =  -0.143227605330E+04  energy without entropy=  -0.143226065534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0670
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6484: real time    3.6488
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8124

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7288146E-02  (-0.7981423E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7598609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2358  2.0731  2.0731  2.0163  1.6602  1.5008  1.5008  1.3877  1.0365  1.0365
  0.6883  0.6883  0.8310  0.8310  0.7846  0.7846  0.6706  0.6706  0.7080  0.5233
  0.5233  0.4403  0.4403  0.5063  0.5063  0.5187  0.2436  0.3032  0.3032  0.3883
  0.3883  0.2893  0.4374  0.3451  0.3451  0.4149  0.3738  0.3738  0.3633

  free energy =  -0.143228334145E+04  energy without entropy=  -0.143226790612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4697: real time    3.4700
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6137: real time    3.6344

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3121835E-03  (-0.5141745E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7602840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2016  2.2016  2.1301  1.7267  1.5179  1.5179  1.1853  1.1853  0.8623  0.8623
  0.9239  0.9239  0.5974  0.5974  0.7027  0.7027  0.7273  0.4229  0.4229  0.4851
  0.4851  0.5264  0.5264  0.3326  0.3326  0.2669  0.2759  0.3329  0.3726  0.3726
  0.3633  0.3633  0.4592  0.4592  0.4006

  free energy =  -0.143228365363E+04  energy without entropy=  -0.143226840162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2795(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0939
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2061: real time    2.2062
       DOS:  cpu time    0.0020: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.2791: real time    2.3284

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2790909E-04  (-0.6331389E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7602840 magnetization 

  free energy =  -0.143228368154E+04  energy without entropy=  -0.143226826202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17140.71496-16905.31711-17326.95044  -288.23249  -480.85144  -197.51748
  Hartree  2570.97805  2792.20925  2490.29708  -216.77741  -411.60132  -113.96373
  E(xc)   -3994.49360 -3992.76773 -3990.96174     0.86442    -0.02766     0.37678
  Local    2287.93555  1830.96302  2545.59191   501.09514   898.42043   291.99928
  n-local -2682.82466 -2682.82466 -2682.82466     0.00000     0.00000     0.00000
  augment  1407.01563  1407.01563  1407.01563     0.00000     0.00000     0.00000
  Kinetic 10515.87568 10511.72449 10511.26486     3.42665    -4.68727     8.15992
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.85979   -14.62859   -22.19884     0.37631     1.25274   -10.94523
  in kB      -8.42470   -10.39154   -15.76913     0.26731     0.88989    -7.77503
  external pressure =      -11.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      7.17 kB
  Total+kin.    10.463      10.422       0.620      -1.459       0.863      -8.852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.28368154 eV

  energy  without entropy=    -1432.26826202  energy(sigma->0) =    -1432.27854170
 
 d Force = 0.1022479E+00[-0.356E-01, 0.240E+00]  d Energy = 0.1018615E+00 0.386E-03
 d Force =-0.1140478E+01[-0.314E+01, 0.860E+00]  d Ewald  =-0.1138846E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.283682  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.884994 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5287: real time    0.6344
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4635.00       4591.69

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4712: real time   15.8224


--------------------------------------- Iteration   2796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7741: real time    3.7744
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9015: real time    3.9336

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1218069E+00  (-0.5221949E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7541847 magnetization 

  free energy =  -0.143240546048E+04  energy without entropy=  -0.143237051267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0614
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6462: real time    3.6466
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7754: real time    3.8028

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7518071E-02  (-0.8178305E-02)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7482922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1639  2.1748  2.1748  1.7301  1.4931  1.4931  1.1311  1.1311  1.0144  1.0144
  0.9698  0.9698  0.8627  0.5892  0.5892  0.7337  0.7337  0.5272  0.5272  0.2184
  0.5646  0.5646  0.4280  0.4280  0.3415  0.3415  0.2914  0.3289  0.3610  0.3610
  0.4639  0.4639  0.4198  0.4198  0.3964  0.3964  0.4022

  free energy =  -0.143241297855E+04  energy without entropy=  -0.143237804484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4364: real time    3.4367
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5737: real time    3.5934

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3536021E-03  (-0.4863757E-03)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7493391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1973  2.1973  2.0445  1.7358  1.5305  1.5305  1.1610  1.1610  1.1806  1.0419
  1.0419  0.8777  0.8777  0.5975  0.5975  0.7312  0.7312  0.5159  0.5159  0.5712
  0.5712  0.4350  0.4350  0.2802  0.2802  0.2845  0.4580  0.4580  0.3173  0.3784
  0.3784  0.4752  0.4270  0.4270  0.4459  0.3506  0.3906  0.3906

  free energy =  -0.143241333215E+04  energy without entropy=  -0.143237836097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2796(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0625
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.1922: real time    2.1924
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2629: real time    2.2836

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3577782E-04  (-0.5470571E-04)
 number of electron     895.9999726 magnetization 
 augmentation part      199.7493391 magnetization 

  free energy =  -0.143241336793E+04  energy without entropy=  -0.143237840064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5605: real time    0.5610
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.53452-16908.37276-17326.40313  -287.68366  -477.62208  -183.32202
  Hartree  2572.15334  2792.09974  2490.07520  -215.21469  -411.65837  -107.03046
  E(xc)   -3994.27680 -3992.57574 -3990.92745     0.97253    -0.06225     0.52490
  Local    2283.14213  1833.69190  2544.95659   497.72675   895.87836   271.87065
  n-local -2682.53130 -2682.53130 -2682.53130     0.00000     0.00000     0.00000
  augment  1407.00217  1407.00217  1407.00217     0.00000     0.00000     0.00000
  Kinetic 10515.62749 10511.16009 10510.83500     4.39115    -5.23991     7.85196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.04898   -15.15738   -22.62440     0.19208     1.29575   -10.10498
  in kB      -8.55909   -10.76717   -16.07143     0.13644     0.92045    -7.17815
  external pressure =      -11.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      6.90 kB
  Total+kin.    10.209       9.986       0.519      -1.279       0.890      -8.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41336793 eV

  energy  without entropy=    -1432.37840064  energy(sigma->0) =    -1432.40171217
 
 d Force = 0.1297584E+00[-0.104E-01, 0.270E+00]  d Energy = 0.1296864E+00 0.720E-04
 d Force =-0.6736350E+00[-0.268E+01, 0.134E+01]  d Ewald  =-0.6721323E+00-0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1378


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.413368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.014681 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5269: real time    0.6264
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4636.69       4594.08

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.992
     LOOP+:  cpu time   15.4579: real time   15.7730


--------------------------------------- Iteration   2797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0652
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7327: real time    3.7330
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.8886

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1404644E+00  (-0.6547671E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.7420374 magnetization 

  free energy =  -0.143255379652E+04  energy without entropy=  -0.143250133725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7831: real time    3.8101

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8269681E-02  (-0.9015442E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.7385376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1710  2.1710  1.8530  1.5574  1.3334  1.3334  1.2604  1.2604  1.0657  0.9660
  0.9660  0.5916  0.5916  0.6907  0.6907  0.6288  0.6288  0.6212  0.6212  0.5075
  0.5075  0.4394  0.4394  0.3250  0.3250  0.2784  0.3832  0.3832  0.3349  0.3349
  0.3416  0.4100  0.4100  0.4047  0.4281

  free energy =  -0.143256206620E+04  energy without entropy=  -0.143250970913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0584
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4452: real time    3.4454
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5739: real time    3.5984

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4283801E-03  (-0.5506534E-03)
 number of electron     895.9999657 magnetization 
 augmentation part      199.7380323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1756  2.1756  1.8519  1.5926  1.3474  1.3474  1.3217  1.3217  1.0874  1.0085
  1.0085  0.7930  0.7930  0.5999  0.5999  0.6120  0.6120  0.6785  0.5215  0.5215
  0.3227  0.3227  0.4395  0.4395  0.5382  0.2788  0.3312  0.3451  0.3451  0.3831
  0.3831  0.4125  0.4125  0.4127  0.4127  0.4190

  free energy =  -0.143256249458E+04  energy without entropy=  -0.143251004758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2797(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0608
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2394: real time    2.2398
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3091: real time    2.3279

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4195491E-04  (-0.7162520E-04)
 number of electron     895.9999657 magnetization 
 augmentation part      199.7380323 magnetization 

  free energy =  -0.143256253653E+04  energy without entropy=  -0.143251013490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.90208-16913.52081-17323.64169  -286.17823  -474.02480  -169.55448
  Hartree  2572.79684  2791.05986  2491.00658  -213.07604  -411.41950  -100.81794
  E(xc)   -3994.04155 -3992.35805 -3990.87815     1.08966    -0.09794     0.67944
  Local    2279.39249  1839.31869  2541.10850   492.88099   892.56093   252.96066
  n-local -2682.20230 -2682.20230 -2682.20230     0.00000     0.00000     0.00000
  augment  1407.01000  1407.01000  1407.01000     0.00000     0.00000     0.00000
  Kinetic 10515.34524 10510.56312 10510.18397     5.29459    -5.70357     7.62802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.23284   -15.76096   -23.04458     0.01097     1.31512    -9.10429
  in kB      -8.68970   -11.19593   -16.36990     0.00779     0.93421    -6.46731
  external pressure =      -12.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      6.62 kB
  Total+kin.     9.929       9.450       0.493      -1.110       0.904      -7.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56253653 eV

  energy  without entropy=    -1432.51013490  energy(sigma->0) =    -1432.54506932
 
 d Force = 0.1492495E+00[ 0.745E-02, 0.291E+00]  d Energy = 0.1491686E+00 0.809E-04
 d Force =-0.2470604E+00[-0.227E+01, 0.177E+01]  d Ewald  =-0.2457601E+00-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1261


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.562537  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.163849 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5326: real time    0.6120
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4634.44       4586.77

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4850: real time   15.7711


--------------------------------------- Iteration   2798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0783
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.8061: real time    3.8064
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9308: real time    3.9738

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1544699E+00  (-0.5598734E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.7304128 magnetization 

  free energy =  -0.143271696444E+04  energy without entropy=  -0.143265157134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0595
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6562: real time    3.6566
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7914: real time    3.8101

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7109974E-02  (-0.7827923E-02)
 number of electron     895.9999634 magnetization 
 augmentation part      199.7231332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2061  2.2061  1.9284  1.7440  1.3725  1.3725  1.3850  1.1299  1.1299  1.0718
  1.0718  0.8351  0.8351  0.6793  0.6793  0.7741  0.5325  0.5325  0.6706  0.6706
  0.4895  0.4895  0.4267  0.4267  0.3798  0.3798  0.3085  0.3085  0.4616  0.4127
  0.4127  0.4243  0.4243  0.3128  0.3520  0.3520  0.3378  0.3837

  free energy =  -0.143272407441E+04  energy without entropy=  -0.143265878880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0740
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4156: real time    3.4160
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5453: real time    3.5850

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3392300E-03  (-0.4787542E-03)
 number of electron     895.9999634 magnetization 
 augmentation part      199.7244802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.2020  2.2020  1.9628  1.6522  1.6522  1.3942  1.3942  1.2074  1.2074  1.1417
  0.9301  0.9301  0.8355  0.8355  0.7739  0.6531  0.6531  0.5334  0.5334  0.5286
  0.5286  0.4507  0.4507  0.5646  0.4045  0.4045  0.2866  0.2866  0.4832  0.3836
  0.3836  0.3173  0.3606  0.3606  0.4201  0.4201  0.3557  0.3557  0.4104

  free energy =  -0.143272441364E+04  energy without entropy=  -0.143265908883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2798(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2081: real time    2.2083
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2822: real time    2.3066

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2757433E-04  (-0.5917608E-04)
 number of electron     895.9999634 magnetization 
 augmentation part      199.7244802 magnetization 

  free energy =  -0.143272444122E+04  energy without entropy=  -0.143265916051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.90855-16920.52267-17318.77924  -283.89077  -470.26472  -156.27156
  Hartree  2573.54880  2788.44709  2493.03827  -210.72656  -410.75616   -94.73841
  E(xc)   -3993.80046 -3992.13934 -3990.83571     1.21026    -0.13565     0.83767
  Local    2276.07039  1848.22536  2534.05738   487.12327   888.48509   234.59500
  n-local -2681.78678 -2681.78678 -2681.78678     0.00000     0.00000     0.00000
  augment  1406.99622  1406.99622  1406.99622     0.00000     0.00000     0.00000
  Kinetic 10514.92408 10509.93293 10509.28554     6.13280    -6.02291     7.50126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.58779   -16.47868   -23.65580    -0.15100     1.30565    -8.07604
  in kB      -8.94184   -11.70576   -16.80409    -0.10727     0.92748    -5.73688
  external pressure =      -12.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      6.23 kB
  Total+kin.     9.502       8.789       0.395      -0.949       0.902      -6.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.72444122 eV

  energy  without entropy=    -1432.65916051  energy(sigma->0) =    -1432.70268098
 
 d Force = 0.1622247E+00[ 0.194E-01, 0.305E+00]  d Energy = 0.1619047E+00 0.320E-03
 d Force = 0.1453587E+00[-0.189E+01, 0.218E+01]  d Ewald  = 0.1464126E+00-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.724441  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.325754 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5317: real time    0.6126
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4639.92       4588.31

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   15.4989: real time   15.7927


--------------------------------------- Iteration   2799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0682
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7272: real time    3.7275
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8539: real time    3.8863

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1628333E+00  (-0.4144610E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7147180 magnetization 

  free energy =  -0.143288724698E+04  energy without entropy=  -0.143281443145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0846
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    3.6545: real time    3.6549
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8336

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5995965E-02  (-0.6724386E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.7114743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.1082  2.1082  1.9680  1.6535  1.6535  1.3144  1.3144  1.2423  1.2423  0.9868
  0.9868  0.7676  0.7676  0.6510  0.6510  0.4942  0.4942  0.6709  0.5595  0.5595
  0.4719  0.4719  0.2760  0.4251  0.4251  0.3093  0.3093  0.3476  0.3476  0.3828
  0.3828  0.3563  0.3996  0.4283  0.4283  0.4362

  free energy =  -0.143289324294E+04  energy without entropy=  -0.143282059049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0619
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3541: real time    3.3544
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4923: real time    3.5112

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2883969E-03  (-0.4182703E-03)
 number of electron     895.9999706 magnetization 
 augmentation part      199.7119485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1302  2.1302  1.9799  1.7735  1.5173  1.4357  1.4357  1.2133  1.2133  0.9710
  0.9710  0.7033  0.7033  0.7722  0.7722  0.7125  0.5230  0.5230  0.5993  0.5993
  0.4794  0.4794  0.4128  0.4128  0.3502  0.3502  0.2918  0.2918  0.3252  0.3486
  0.3486  0.3607  0.3607  0.4657  0.4191  0.4191  0.4228

  free energy =  -0.143289353134E+04  energy without entropy=  -0.143282081227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2799(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.1015
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2043: real time    2.2045
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2898: real time    2.3339

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9841402E-05  (-0.5329130E-04)
 number of electron     895.9999706 magnetization 
 augmentation part      199.7119485 magnetization 

  free energy =  -0.143289354118E+04  energy without entropy=  -0.143282090321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5588: real time    0.5592
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.63553-16929.11166-17311.97819  -281.00515  -466.52639  -143.51797
  Hartree  2573.86406  2785.13480  2495.70182  -207.93994  -409.79194   -89.14991
  E(xc)   -3993.54394 -3991.90672 -3990.79083     1.32913    -0.16706     1.00251
  Local    2273.84414  1859.28814  2524.44429   480.42484   883.99523   217.25867
  n-local -2681.34541 -2681.34541 -2681.34541     0.00000     0.00000     0.00000
  augment  1406.99694  1406.99694  1406.99694     0.00000     0.00000     0.00000
  Kinetic 10514.41211 10509.36544 10508.24376     6.92287    -6.24327     7.44076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.03910   -17.20994   -24.35909    -0.26823     1.26658    -6.96594
  in kB      -9.26243   -12.22522   -17.30368    -0.19054     0.89972    -4.94831
  external pressure =      -12.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      5.78 kB
  Total+kin.     8.983       8.081       0.290      -0.783       0.883      -5.797


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.89354118 eV

  energy  without entropy=    -1432.82090321  energy(sigma->0) =    -1432.86932852
 
 d Force = 0.1697097E+00[ 0.258E-01, 0.314E+00]  d Energy = 0.1691000E+00 0.610E-03
 d Force = 0.5139185E+00[-0.152E+01, 0.255E+01]  d Ewald  = 0.5147580E+00-0.839E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1492


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.893541  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.494854 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.6068
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4642.73       4586.34

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3694: real time   15.7162


--------------------------------------- Iteration   2800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0673
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8070: real time    3.8074
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9329: real time    3.9640

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1665980E+00  (-0.3797663E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.7058784 magnetization 

  free energy =  -0.143306012938E+04  energy without entropy=  -0.143298539734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0628
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6179: real time    3.6183
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7581: real time    3.7763

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5440463E-02  (-0.6165080E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.6995191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1580  2.1580  2.0097  1.6227  1.6227  1.4919  1.4919  1.2774  1.2774  0.9813
  0.9813  0.9313  0.9313  0.8494  0.6363  0.6363  0.7292  0.5174  0.5174  0.6439
  0.6439  0.5047  0.5047  0.4023  0.4023  0.2593  0.4663  0.4663  0.3964  0.3964
  0.2954  0.3982  0.3982  0.3534  0.3534  0.3431  0.3697  0.4072  0.3913

  free energy =  -0.143306556985E+04  energy without entropy=  -0.143299086858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0823
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4384: real time    3.4388
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5803: real time    3.6146

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2937687E-03  (-0.4126249E-03)
 number of electron     895.9999846 magnetization 
 augmentation part      199.6998145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1239  2.1239  1.8387  1.8387  1.7356  1.3190  1.2174  1.2174  1.0954  1.0954
  0.8140  0.8140  0.7983  0.7983  0.6632  0.6632  0.5157  0.5157  0.5667  0.5667
  0.3922  0.3922  0.2763  0.2763  0.3860  0.3860  0.4410  0.4410  0.3485  0.3485
  0.3880  0.3880  0.3843  0.4473  0.4326

  free energy =  -0.143306586362E+04  energy without entropy=  -0.143299104175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2800(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2431: real time    2.2433
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3052: real time    2.3329

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3377936E-06  (-0.6200678E-04)
 number of electron     895.9999846 magnetization 
 augmentation part      199.6998145 magnetization 

  free energy =  -0.143306586328E+04  energy without entropy=  -0.143299102734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.15177-16939.00431-17303.44207  -277.70953  -462.96824  -131.32790
  Hartree  2573.55966  2780.96306  2499.36408  -204.92794  -408.70751   -84.01892
  E(xc)   -3993.27335 -3991.66184 -3990.73770     1.44368    -0.19423     1.17296
  Local    2273.04062  1872.42831  2512.13252   473.19530   879.36845   200.87955
  n-local -2680.86281 -2680.86281 -2680.86281     0.00000     0.00000     0.00000
  augment  1407.02245  1407.02245  1407.02245     0.00000     0.00000     0.00000
  Kinetic 10513.73594 10508.84285 10507.04464     7.65378    -6.33501     7.45473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.56075   -17.90377   -25.11037    -0.34471     1.16345    -5.83958
  in kB      -9.63299   -12.71809   -17.83736    -0.24487     0.82647    -4.14819
  external pressure =      -13.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      5.32 kB
  Total+kin.     8.393       7.368       0.199      -0.620       0.821      -4.999


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.06586328 eV

  energy  without entropy=    -1432.99102734  energy(sigma->0) =    -1433.04091797
 
 d Force = 0.1730172E+00[ 0.288E-01, 0.317E+00]  d Energy = 0.1723221E+00 0.695E-03
 d Force = 0.8726226E+00[-0.117E+01, 0.291E+01]  d Ewald  = 0.8732332E+00-0.611E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.065863  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.667176 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5322: real time    0.6141
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4639.64       4586.20

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5179: real time   15.7912


--------------------------------------- Iteration   2801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0599
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7742: real time    3.7746
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9011: real time    3.9243

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1681649E+00  (-0.3668807E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6920933 magnetization 

  free energy =  -0.143323402850E+04  energy without entropy=  -0.143316059119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0623
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6650: real time    3.6654
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8233

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4977611E-02  (-0.5752657E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6875432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.1183  2.1183  2.0071  1.6892  1.6892  1.4267  1.1738  1.1738  1.0327  1.0327
  1.0255  0.8305  0.8305  0.8158  0.7387  0.7387  0.5139  0.5139  0.6100  0.6100
  0.3823  0.3823  0.5284  0.5284  0.4630  0.4630  0.2684  0.2684  0.3907  0.3907
  0.4434  0.3410  0.3410  0.3846  0.3846  0.3486  0.3753

  free energy =  -0.143323900611E+04  energy without entropy=  -0.143316579393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0728
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.4191: real time    3.4194
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5577: real time    3.5874

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2552440E-03  (-0.3489944E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6878917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1183  2.1183  2.0201  1.6934  1.6934  1.4325  1.1716  1.1716  1.0810  1.0810
  1.0201  0.8331  0.8331  0.8263  0.8038  0.8038  0.5370  0.5370  0.5841  0.5841
  0.4104  0.4104  0.4814  0.4814  0.2672  0.2672  0.5145  0.5145  0.3684  0.3684
  0.4371  0.4371  0.3459  0.3459  0.3764  0.3764  0.4183  0.3869

  free energy =  -0.143323926136E+04  energy without entropy=  -0.143316616152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2801(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0605
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1326: real time    2.1330
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2028: real time    2.2208

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1584207E-04  (-0.4415846E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6878917 magnetization 

  free energy =  -0.143323927720E+04  energy without entropy=  -0.143316618271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.51169-16949.91348-17293.40505  -274.19104  -459.71882  -119.72567
  Hartree  2572.75613  2776.51910  2503.62907  -201.94642  -407.45297   -79.34527
  E(xc)   -3992.99950 -3991.41611 -3990.68912     1.54613    -0.21105     1.35075
  Local    2273.57584  1886.79137  2497.76087   465.88810   874.73877   185.51835
  n-local -2680.34504 -2680.34504 -2680.34504     0.00000     0.00000     0.00000
  augment  1407.07055  1407.07055  1407.07055     0.00000     0.00000     0.00000
  Kinetic 10512.91529 10508.39454 10505.74347     8.33316    -6.33131     7.51572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.16991   -18.53054   -25.86672    -0.37007     1.02462    -4.68613
  in kB     -10.06571   -13.16332   -18.37464    -0.26288     0.72785    -3.32883
  external pressure =      -13.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.85 kB
  Total+kin.     7.725       6.676       0.145      -0.455       0.735      -4.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.23927720 eV

  energy  without entropy=    -1433.16618271  energy(sigma->0) =    -1433.21491237
 
 d Force = 0.1738760E+00[ 0.295E-01, 0.318E+00]  d Energy = 0.1734139E+00 0.462E-03
 d Force = 0.1231307E+01[-0.812E+00, 0.328E+01]  d Ewald  = 0.1231774E+01-0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1768


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.239277  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.840590 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5272: real time    0.6171
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4635.56       4582.55

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3882: real time   15.7303


--------------------------------------- Iteration   2802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0696
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7548: real time    3.7551
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8846: real time    3.9146

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1694119E+00  (-0.3560320E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6811999 magnetization 

  free energy =  -0.143340867327E+04  energy without entropy=  -0.143333952544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0782
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6651: real time    3.6654
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0596: real time    0.0610
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8416

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4449878E-02  (-0.5152288E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6759723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2373  1.9325  1.9325  1.8601  1.3794  1.2715  1.2715  1.0648  1.0648  1.0863
  1.0863  0.7752  0.7752  0.8415  0.6573  0.6573  0.7390  0.4674  0.4674  0.5967
  0.2149  0.3659  0.3659  0.4267  0.4267  0.4603  0.4603  0.3249  0.3249  0.3883
  0.3883  0.3512  0.3512  0.4155  0.4071

  free energy =  -0.143341312315E+04  energy without entropy=  -0.143334383003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0640
    SETDIJ:  cpu time    0.0269: real time    0.0279
     EDDAV:  cpu time    3.3529: real time    3.3532
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4918: real time    3.5143

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1690891E-03  (-0.3354278E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6768323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2617  1.9432  1.9432  1.8574  1.3719  1.3719  1.3806  1.1048  1.1048  1.0553
  1.0553  0.8275  0.8275  0.8507  0.6844  0.6844  0.7740  0.4021  0.4021  0.2150
  0.4754  0.4754  0.5571  0.5571  0.4068  0.4068  0.4064  0.4064  0.3035  0.3908
  0.3908  0.3471  0.3471  0.4176  0.4176  0.3789

  free energy =  -0.143341329224E+04  energy without entropy=  -0.143334383225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2802(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0604
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1351: real time    2.1353
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2047: real time    2.2247

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1535451E-04  (-0.4179087E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6768323 magnetization 

  free energy =  -0.143341330759E+04  energy without entropy=  -0.143334400004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5600: real time    0.5604
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.75051-16961.55404-17282.12466  -270.63216  -456.87280  -108.72722
  Hartree  2571.64627  2770.87690  2508.71626  -199.11272  -406.11656   -75.22632
  E(xc)   -3992.72421 -3991.17289 -3990.64435     1.63922    -0.22037     1.53021
  Local    2275.28561  1903.09099  2481.32395   458.85035   870.29172   171.19828
  n-local -2679.82965 -2679.82965 -2679.82965     0.00000     0.00000     0.00000
  augment  1407.12020  1407.12020  1407.12020     0.00000     0.00000     0.00000
  Kinetic 10511.95391 10508.06228 10504.38348     8.93380    -6.22118     7.64341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.92986   -19.03767   -26.68625    -0.32152     0.86082    -3.58165
  in kB     -10.60555   -13.52357   -18.95680    -0.22840     0.61149    -2.54425
  external pressure =      -14.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.35 kB
  Total+kin.     6.936       6.049       0.078      -0.273       0.633      -3.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41330759 eV

  energy  without entropy=    -1433.34400004  energy(sigma->0) =    -1433.39020507
 
 d Force = 0.1745747E+00[ 0.313E-01, 0.318E+00]  d Energy = 0.1740304E+00 0.544E-03
 d Force = 0.1598531E+01[-0.446E+00, 0.364E+01]  d Ewald  = 0.1598883E+01-0.353E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.413308  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.014620 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5332: real time    0.6464
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4636.27       4578.33

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3443: real time   15.6793


--------------------------------------- Iteration   2803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0647
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7560: real time    3.7565
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8809: real time    3.9096

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1707485E+00  (-0.3879647E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6709066 magnetization 

  free energy =  -0.143358404073E+04  energy without entropy=  -0.143351863736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0737
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6429: real time    3.6486
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7858: real time    3.8169

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4748208E-02  (-0.5493514E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6652970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.2536  1.9427  1.9427  1.8514  1.4746  1.4746  1.3329  1.1655  1.1655  1.0336
  1.0336  0.9262  0.9262  0.8604  0.6986  0.6986  0.5616  0.5616  0.6850  0.4268
  0.4268  0.6219  0.2160  0.4628  0.4628  0.3779  0.3779  0.4839  0.4092  0.4092
  0.3282  0.3282  0.3169  0.4012  0.4012  0.3693  0.4142  0.4142

  free energy =  -0.143358878893E+04  energy without entropy=  -0.143352357477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.1045
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3089: real time    3.3093
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4601: real time    3.5086

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2188804E-03  (-0.3471147E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6655655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.2337  1.9336  1.9336  1.8470  1.6010  1.6010  1.2677  1.2677  1.2300  1.0190
  1.0190  0.9164  0.9164  0.8192  0.8192  0.6736  0.6736  0.6142  0.6142  0.4480
  0.4480  0.5821  0.4276  0.4276  0.2232  0.4705  0.4705  0.3758  0.3758  0.4921
  0.2882  0.3549  0.3549  0.3848  0.3848  0.3593  0.3593  0.4387  0.4109

  free energy =  -0.143358900781E+04  energy without entropy=  -0.143352374831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2803(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0598
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1046: real time    2.1049
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1673: real time    2.1926

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2516391E-04  (-0.4072450E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.6655655 magnetization 

  free energy =  -0.143358903298E+04  energy without entropy=  -0.143352379047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5637: real time    0.5641
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.87850-16973.65450-17269.87041  -267.20774  -454.48946   -98.33880
  Hartree  2570.06237  2764.93947  2514.37944  -196.61570  -404.93061   -71.17635
  E(xc)   -3992.45581 -3990.93898 -3990.61130     1.71820    -0.22051     1.71238
  Local    2278.32845  1920.09860  2463.34492   452.42977   866.33021   157.46229
  n-local -2679.26823 -2679.26823 -2679.26823     0.00000     0.00000     0.00000
  augment  1407.17001  1407.17001  1407.17001     0.00000     0.00000     0.00000
  Kinetic 10510.84966 10507.80024 10502.95900     9.44632    -6.00488     7.82073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.82354   -19.48486   -27.52805    -0.22914     0.68475    -2.51975
  in kB     -11.24038   -13.84123   -19.55478    -0.16277     0.48642    -1.78993
  external pressure =      -14.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.84 kB
  Total+kin.     6.044       5.452       0.017      -0.094       0.524      -2.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.58903298 eV

  energy  without entropy=    -1433.52379047  energy(sigma->0) =    -1433.56728547
 
 d Force = 0.1763891E+00[ 0.339E-01, 0.319E+00]  d Energy = 0.1757254E+00 0.664E-03
 d Force = 0.1973502E+01[-0.727E-01, 0.402E+01]  d Ewald  = 0.1973812E+01-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.589033  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.190346 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    0.6147
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4637.53       4579.45

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2457: real time   15.5325


--------------------------------------- Iteration   2804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0607
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7303: real time    3.7307
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8562: real time    3.8807

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1743286E+00  (-0.3518321E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6582275 magnetization 

  free energy =  -0.143376333644E+04  energy without entropy=  -0.143370084078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0610
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7816: real time    3.8102

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.4718064E-02  (-0.5394629E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6539763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.1615  1.9219  1.9219  1.8552  1.5921  1.5921  1.4478  1.4478  1.2352  0.9347
  0.9347  0.8660  0.7450  0.7450  0.4411  0.4411  0.6814  0.6305  0.4625  0.4625
  0.5315  0.5315  0.2021  0.3766  0.3766  0.2822  0.4564  0.4564  0.3934  0.3934
  0.3361  0.4045  0.3946  0.3946  0.3598  0.3598

  free energy =  -0.143376805450E+04  energy without entropy=  -0.143370563419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0687
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.3557: real time    3.3560
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    3.4932: real time    3.5211

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1553115E-03  (-0.3902582E-03)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6546037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.1736  1.9395  1.9395  1.8429  1.6841  1.6841  1.4128  1.4128  1.2206  0.9386
  0.9386  0.9280  0.7528  0.7018  0.7018  0.5311  0.5311  0.4245  0.4245  0.6285
  0.5163  0.5163  0.2169  0.3588  0.3588  0.4543  0.4543  0.2802  0.2968  0.4276
  0.4276  0.4047  0.4047  0.4046  0.3585  0.3585  0.3576

  free energy =  -0.143376820982E+04  energy without entropy=  -0.143370586645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2804(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0724
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    2.1199: real time    2.1202
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1795: real time    2.2207

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1915473E-04  (-0.4481065E-04)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6546037 magnetization 

  free energy =  -0.143376822897E+04  energy without entropy=  -0.143370599180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0647: real time    0.0661
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.87936-16985.95535-17256.92064  -264.08096  -452.59265   -88.55849
  Hartree  2567.85778  2758.55997  2520.25047  -194.19589  -403.83832   -67.63514
  E(xc)   -3992.18986 -3990.70393 -3990.57864     1.78711    -0.21538     1.89256
  Local    2282.79139  1937.70371  2444.39454   446.54877   862.80589   144.75255
  n-local -2678.69244 -2678.69244 -2678.69244     0.00000     0.00000     0.00000
  augment  1407.23551  1407.23551  1407.23551     0.00000     0.00000     0.00000
  Kinetic 10509.70474 10507.64716 10501.56469     9.84613    -5.67405     8.06585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.80371   -19.83682   -28.37798    -0.09484     0.48548    -1.48267
  in kB     -11.93666   -14.09125   -20.15853    -0.06737     0.34487    -1.05323
  external pressure =      -15.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.32 kB
  Total+kin.     5.085       4.915      -0.035       0.081       0.399      -2.033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76822897 eV

  energy  without entropy=    -1433.70599180  energy(sigma->0) =    -1433.74748325
 
 d Force = 0.1797422E+00[ 0.384E-01, 0.321E+00]  d Energy = 0.1791960E+00 0.546E-03
 d Force = 0.2351553E+01[ 0.302E+00, 0.440E+01]  d Ewald  = 0.2351861E+01-0.308E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1318


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.768229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.369542 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5295: real time    0.6685
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4638.66       4581.98

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2443: real time   15.6350


--------------------------------------- Iteration   2805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0772
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7357: real time    3.7363
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8608: real time    3.9048

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1782474E+00  (-0.4330546E-02)
 number of electron     896.0000415 magnetization 
 augmentation part      199.6493541 magnetization 

  free energy =  -0.143394645724E+04  energy without entropy=  -0.143388537289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6365: real time    3.6368
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.7978

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5976099E-02  (-0.6837764E-02)
 number of electron     896.0000415 magnetization 
 augmentation part      199.6433939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.1835  2.0514  1.9184  1.9184  1.6962  1.6962  1.4728  1.4728  1.2386  0.8955
  0.8955  0.8287  0.8287  0.7900  0.7900  0.6925  0.6925  0.5109  0.5109  0.4248
  0.4248  0.1895  0.5249  0.5249  0.5465  0.5465  0.3415  0.3415  0.2623  0.4538
  0.4538  0.3917  0.3917  0.3019  0.3495  0.3495  0.3365  0.4031  0.4031

  free energy =  -0.143395243334E+04  energy without entropy=  -0.143389112541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0714
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4802: real time    3.4808
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6072: real time    3.6475

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2982313E-03  (-0.4314018E-03)
 number of electron     896.0000415 magnetization 
 augmentation part      199.6440507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1944  2.0700  1.8473  1.8473  1.6209  1.3505  1.3505  1.3212  0.9705  0.8603
  0.8603  0.8201  0.7859  0.6289  0.6289  0.5197  0.5197  0.4361  0.4361  0.5911
  0.2298  0.3626  0.3626  0.4687  0.4687  0.5096  0.2855  0.4030  0.4030  0.3331
  0.4296  0.3801  0.3801  0.3865  0.3865

  free energy =  -0.143395273158E+04  energy without entropy=  -0.143389147415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2805(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0666
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.1734: real time    2.1736
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2452: real time    2.2688

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4327903E-04  (-0.5738022E-04)
 number of electron     896.0000415 magnetization 
 augmentation part      199.6440507 magnetization 

  free energy =  -0.143395277485E+04  energy without entropy=  -0.143389140411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5640: real time    0.5644
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.70894-16998.21278-17243.55513  -261.39679  -451.16989   -79.37737
  Hartree  2565.39006  2752.06028  2526.29397  -192.19044  -402.80602   -64.18315
  E(xc)   -3991.94411 -3990.48837 -3990.56548     1.84274    -0.20292     2.07065
  Local    2288.32466  1955.34657  2424.84765   441.68833   859.73132   132.61483
  n-local -2678.03062 -2678.03062 -2678.03062     0.00000     0.00000     0.00000
  augment  1407.29334  1407.29334  1407.29334     0.00000     0.00000     0.00000
  Kinetic 10508.42523 10507.48110 10500.08848    10.13673    -5.24927     8.37220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.88185   -20.18196   -29.25927     0.08057     0.30323    -0.50285
  in kB     -12.70252   -14.33642   -20.78456     0.05723     0.21540    -0.35720
  external pressure =      -15.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.78 kB
  Total+kin.     4.055       4.381      -0.105       0.255       0.286      -1.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.95277485 eV

  energy  without entropy=    -1433.89140411  energy(sigma->0) =    -1433.93231794
 
 d Force = 0.1849726E+00[ 0.447E-01, 0.325E+00]  d Energy = 0.1845459E+00 0.427E-03
 d Force = 0.2720784E+01[ 0.666E+00, 0.478E+01]  d Ewald  = 0.2721158E+01-0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.952775  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.554087 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5269: real time    0.6009
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4638.52       4577.91

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4234: real time   15.7383


--------------------------------------- Iteration   2806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0708
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6803: real time    3.6808
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8090: real time    3.8434

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1854302E+00  (-0.4449151E-02)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6373713 magnetization 

  free energy =  -0.143413816177E+04  energy without entropy=  -0.143407532387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0622
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6306: real time    3.6311
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7691: real time    3.7889

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5791386E-02  (-0.6647021E-02)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6340139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2410  1.9974  1.9255  1.9255  1.6203  1.4800  1.2350  1.2350  0.8477  0.8477
  0.9642  0.9642  0.8731  0.8731  0.5098  0.5098  0.6743  0.5666  0.5666  0.2447
  0.3804  0.3804  0.5968  0.5261  0.5261  0.3866  0.3866  0.3328  0.3328  0.5083
  0.3231  0.4691  0.3523  0.3903  0.3903  0.4213  0.4213

  free energy =  -0.143414395315E+04  energy without entropy=  -0.143408111609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0617
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4396: real time    3.4401
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5701: real time    3.5977

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2154773E-03  (-0.4622082E-03)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6337599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2417  2.0059  1.9122  1.9122  1.6412  1.5585  1.2393  1.2393  1.0935  1.0935
  0.8456  0.8456  0.8955  0.8955  0.5271  0.5271  0.5895  0.5895  0.6583  0.5970
  0.4337  0.4337  0.4855  0.4855  0.2520  0.3510  0.3510  0.3277  0.3277  0.5154
  0.4410  0.4410  0.3342  0.3488  0.3488  0.3841  0.3841  0.4681

  free energy =  -0.143414416863E+04  energy without entropy=  -0.143408165313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2806(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0728
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1947: real time    2.1952
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2671: real time    2.2952

 eigenvalue-minimisations  :   904
 total energy-change (2. order) : 0.1760752E-04  (-0.5868002E-04)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6337599 magnetization 

  free energy =  -0.143414415102E+04  energy without entropy=  -0.143408156426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5651: real time    0.5655
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0645: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.29287-17010.19894-17230.04910  -259.28036  -450.17313   -70.77929
  Hartree  2562.77648  2746.05512  2532.10059  -190.85343  -401.72508   -61.29588
  E(xc)   -3991.71101 -3990.28244 -3990.56376     1.88890    -0.18735     2.24555
  Local    2294.73835  1972.23109  2405.44056   438.26505   856.95009   121.57417
  n-local -2677.33432 -2677.33432 -2677.33432     0.00000     0.00000     0.00000
  augment  1407.35918  1407.35918  1407.35918     0.00000     0.00000     0.00000
  Kinetic 10507.11516 10507.34730 10498.59284    10.33035    -4.75526     8.74474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98052   -20.45448   -30.08549     0.35051     0.10927     0.48928
  in kB     -13.48297   -14.53001   -21.37148     0.24899     0.07762     0.34757
  external pressure =      -16.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.26 kB
  Total+kin.     3.013       3.902      -0.140       0.466       0.165      -0.716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.14415102 eV

  energy  without entropy=    -1434.08156426  energy(sigma->0) =    -1434.12328877
 
 d Force = 0.1917701E+00[ 0.524E-01, 0.331E+00]  d Energy = 0.1913762E+00 0.394E-03
 d Force = 0.3063170E+01[ 0.998E+00, 0.513E+01]  d Ewald  = 0.3063640E+01-0.471E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.144151  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.745464 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5272: real time    0.5875
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4641.89       4576.36

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3754: real time   15.6262


--------------------------------------- Iteration   2807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1031
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6796: real time    3.6801
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8083: real time    3.8760

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1920266E+00  (-0.4539126E-02)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6269957 magnetization 

  free energy =  -0.143433619527E+04  energy without entropy=  -0.143427001120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0612
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6152: real time    3.6157
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7543: real time    3.7734

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6575411E-02  (-0.7398872E-02)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6241572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.2041  1.9501  1.9501  1.8660  1.5568  1.5568  1.2028  1.2028  1.1139  1.1139
  0.9190  0.9190  0.9255  0.6273  0.6273  0.5215  0.5215  0.6350  0.4960  0.4960
  0.3176  0.3176  0.5138  0.5138  0.4250  0.4250  0.2848  0.2848  0.3739  0.3739
  0.3277  0.3277  0.4376  0.3982  0.4147

  free energy =  -0.143434277068E+04  energy without entropy=  -0.143427642951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0582
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3953: real time    3.3957
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5240: real time    3.5487

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3001423E-03  (-0.4958482E-03)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6239071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.2042  1.9729  1.9729  1.8216  1.7336  1.4490  1.2828  1.2828  1.1473  1.1473
  0.9399  0.8636  0.8636  0.5463  0.5463  0.6338  0.6338  0.5081  0.5081  0.6256
  0.4410  0.4410  0.2928  0.2928  0.3478  0.3478  0.5265  0.5265  0.3080  0.3080
  0.3760  0.3760  0.3839  0.4122  0.4122  0.4148

  free energy =  -0.143434307082E+04  energy without entropy=  -0.143427687341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2807(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0756
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2909: real time    2.2913
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3556: real time    2.3937

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.6664057E-05  (-0.6726409E-04)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6239071 magnetization 

  free energy =  -0.143434307748E+04  energy without entropy=  -0.143427680619E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5646: real time    0.5647
    STRESS:  cpu time    0.2038: real time    0.2039
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.52970-17021.69998-17216.66615  -257.83315  -449.51841   -62.74426
  Hartree  2559.55714  2739.88694  2537.99648  -189.97463  -400.68424   -58.45190
  E(xc)   -3991.49162 -3990.08343 -3990.57494     1.92249    -0.16359     2.41640
  Local    2302.30575  1988.76875  2385.95278   436.10206   854.49343   111.04902
  n-local -2676.58801 -2676.58801 -2676.58801     0.00000     0.00000     0.00000
  augment  1407.43626  1407.43626  1407.43626     0.00000     0.00000     0.00000
  Kinetic 10505.84749 10507.25783 10497.11059    10.44327    -4.23883     9.17977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.09417   -20.65312   -30.96446     0.66004    -0.11164     1.44903
  in kB     -14.27406   -14.67111   -21.99586     0.46886    -0.07930     1.02933
  external pressure =      -16.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.74 kB
  Total+kin.     1.964       3.485      -0.226       0.680       0.025      -0.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.34307748 eV

  energy  without entropy=    -1434.27680619  energy(sigma->0) =    -1434.32098705
 
 d Force = 0.1992608E+00[ 0.605E-01, 0.338E+00]  d Energy = 0.1989265E+00 0.334E-03
 d Force = 0.3354698E+01[ 0.127E+01, 0.544E+01]  d Ewald  = 0.3355257E+01-0.559E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.343077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.944390 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5341: real time    0.5872
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4644.14       4573.41

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4017: real time   15.6645


--------------------------------------- Iteration   2808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6805: real time    3.6809
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8100: real time    3.8359

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1991369E+00  (-0.4166694E-02)
 number of electron     896.0000424 magnetization 
 augmentation part      199.6209514 magnetization 

  free energy =  -0.143454220771E+04  energy without entropy=  -0.143447003968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6254: real time    3.6259
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7662: real time    3.7880

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6515865E-02  (-0.7302221E-02)
 number of electron     896.0000424 magnetization 
 augmentation part      199.6164478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.1912  2.1912  1.8706  1.8020  1.8020  1.5156  1.4049  1.4049  1.1338  1.1338
  0.9409  0.7233  0.7233  0.8227  0.8227  0.6540  0.6540  0.6943  0.5387  0.5387
  0.4889  0.4889  0.5080  0.5080  0.2903  0.2903  0.4718  0.4718  0.2721  0.3529
  0.3529  0.3588  0.3588  0.4462  0.3968  0.3968  0.3547  0.3547

  free energy =  -0.143454872358E+04  energy without entropy=  -0.143447664517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4428: real time    3.4432
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5829: real time    3.6017

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2654416E-03  (-0.4744768E-03)
 number of electron     896.0000424 magnetization 
 augmentation part      199.6158672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.2165  2.2165  1.8739  1.8234  1.8234  1.5855  1.3962  1.3962  1.1768  1.1768
  0.8099  0.8099  0.9586  0.8354  0.8354  0.6311  0.6311  0.5458  0.5458  0.6255
  0.6255  0.4893  0.4893  0.2965  0.2965  0.4297  0.4297  0.2718  0.3528  0.3528
  0.4843  0.4843  0.3949  0.3949  0.3459  0.3615  0.3615  0.4051  0.4051

  free energy =  -0.143454898902E+04  energy without entropy=  -0.143447683909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2808(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0757: real time    0.1115
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.2057: real time    2.2059
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3081: real time    2.3447

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1196059E-04  (-0.5837740E-04)
 number of electron     896.0000424 magnetization 
 augmentation part      199.6158672 magnetization 

  free energy =  -0.143454900098E+04  energy without entropy=  -0.143447682859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0361: real time    0.0362
    FORNL :  cpu time    0.5659: real time    0.5659
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.29274-17032.52358-17203.65125  -257.13116  -449.08904   -55.24717
  Hartree  2556.32574  2734.06019  2543.67829  -189.40600  -399.86867   -56.06616
  E(xc)   -3991.28915 -3989.89808 -3990.59490     1.94141    -0.13981     2.57827
  Local    2310.42371  2004.32480  2367.17204   435.10216   852.44804   101.41741
  n-local -2675.82065 -2675.82065 -2675.82065     0.00000     0.00000     0.00000
  augment  1407.53851  1407.53851  1407.53851     0.00000     0.00000     0.00000
  Kinetic 10504.58799 10507.15391 10495.61150    10.50418    -3.73805     9.68582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.15807   -20.79638   -31.69794     1.01059    -0.38753     2.36817
  in kB     -15.02981   -14.77288   -22.51689     0.71788    -0.27528     1.68225
  external pressure =      -17.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.28 kB
  Total+kin.     0.958       3.121      -0.229       0.900      -0.154       0.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.54900098 eV

  energy  without entropy=    -1434.47682859  energy(sigma->0) =    -1434.52494352
 
 d Force = 0.2064511E+00[ 0.682E-01, 0.345E+00]  d Energy = 0.2059235E+00 0.528E-03
 d Force = 0.3571165E+01[ 0.147E+01, 0.567E+01]  d Ewald  = 0.3571848E+01-0.683E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.549001  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.150314 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5272: real time    0.5949
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4641.89       4572.70

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4112: real time   15.6480


--------------------------------------- Iteration   2809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7272: real time    3.7276
       DOS:  cpu time    0.0021: real time    0.0057
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8529: real time    3.8835

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2044822E+00  (-0.4514814E-02)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6133436 magnetization 

  free energy =  -0.143475347120E+04  energy without entropy=  -0.143467374850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0686
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6187: real time    3.6192
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.7843

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6970389E-02  (-0.7805374E-02)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6057815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.1845  2.1845  2.1298  2.0750  1.8165  1.2461  1.2461  1.3137  1.3137  1.1266
  0.8135  0.8135  0.7526  0.7526  0.5035  0.5035  0.2089  0.5613  0.5613  0.3084
  0.3084  0.3987  0.3987  0.4797  0.4797  0.5472  0.5173  0.4692  0.4692  0.4151
  0.4151  0.3435  0.3435  0.4237  0.3763  0.3763

  free energy =  -0.143476044159E+04  energy without entropy=  -0.143468075956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5159: real time    3.5164
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6454: real time    3.6791

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3419111E-03  (-0.5154500E-03)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6086221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1651  2.1651  2.1729  2.0753  1.8453  1.2535  1.2535  1.3282  1.1828  1.1828
  0.9510  0.9510  0.6809  0.6809  0.5006  0.5006  0.6265  0.6265  0.5448  0.5448
  0.3088  0.3088  0.5366  0.2863  0.2863  0.4024  0.4024  0.4650  0.4650  0.4480
  0.4480  0.4037  0.4037  0.4225  0.3377  0.3615  0.3615

  free energy =  -0.143476078350E+04  energy without entropy=  -0.143468090006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2809(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0652
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1735: real time    2.1738
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2445: real time    2.2671

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2962963E-04  (-0.5977179E-04)
 number of electron     896.0000417 magnetization 
 augmentation part      199.6086221 magnetization 

  free energy =  -0.143476081313E+04  energy without entropy=  -0.143468106025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.43554-17042.49153-17191.23153  -257.22043  -448.73801   -48.25882
  Hartree  2552.77784  2728.28315  2548.76062  -189.34234  -399.00626   -53.79580
  E(xc)   -3991.10743 -3989.73030 -3990.63113     1.94795    -0.11091     2.73390
  Local    2319.17074  2018.89529  2349.47813   435.48011   850.41575    92.33791
  n-local -2675.01316 -2675.01316 -2675.01316     0.00000     0.00000     0.00000
  augment  1407.65090  1407.65090  1407.65090     0.00000     0.00000     0.00000
  Kinetic 10503.44025 10507.10027 10494.13335    10.51914    -3.31139    10.26887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.14788   -20.93685   -32.48430     1.38444    -0.75082     3.28606
  in kB     -15.73293   -14.87267   -23.07549     0.98345    -0.53335     2.33428
  external pressure =      -17.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.83 kB
  Total+kin.     0.013       2.780      -0.300       1.116      -0.395       1.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76081313 eV

  energy  without entropy=    -1434.68106025  energy(sigma->0) =    -1434.73422883
 
 d Force = 0.2120659E+00[ 0.736E-01, 0.351E+00]  d Energy = 0.2118121E+00 0.254E-03
 d Force = 0.3690164E+01[ 0.156E+01, 0.582E+01]  d Ewald  = 0.3690955E+01-0.791E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.760813  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.362126 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5283: real time    0.5988
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4641.75       4572.84

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4467: real time   15.6967


--------------------------------------- Iteration   2810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1149
    SETDIJ:  cpu time    0.0245: real time    0.0269
     EDDAV:  cpu time    3.7265: real time    3.7270
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.9353

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2067004E+00  (-0.5059170E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6080306 magnetization 

  free energy =  -0.143496748387E+04  energy without entropy=  -0.143487898745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0622
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6046: real time    3.6051
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7356: real time    3.7630

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7192614E-02  (-0.8049358E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.6027491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  2.2448  2.2448  2.0641  1.9754  1.8137  1.4082  1.4082  1.3128  1.3128  1.2002
  0.9130  0.9130  0.7748  0.7748  0.8188  0.5002  0.5002  0.5810  0.5810  0.6347
  0.3290  0.3290  0.2446  0.5402  0.5402  0.3986  0.3986  0.3188  0.3188  0.4834
  0.3973  0.3973  0.4482  0.4482  0.4375  0.4375  0.4258  0.3735  0.3591

  free energy =  -0.143497467648E+04  energy without entropy=  -0.143488675827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0593
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4099: real time    3.4103
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5403: real time    3.5658

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3365003E-03  (-0.5311283E-03)
 number of electron     896.0000362 magnetization 
 augmentation part      199.6031005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2459  2.2459  1.9546  1.8643  1.5048  1.5048  1.4221  1.2568  1.2568  0.9726
  0.8062  0.8062  0.6514  0.6514  0.6457  0.6457  0.4918  0.4918  0.5718  0.5718
  0.4954  0.4954  0.3622  0.3622  0.2491  0.2788  0.2788  0.4432  0.4432  0.3564
  0.3564  0.4410  0.3577  0.3577  0.3708

  free energy =  -0.143497501298E+04  energy without entropy=  -0.143488670076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2810(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0683
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2297: real time    2.2300
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3050: real time    2.3266

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3951081E-04  (-0.6679041E-04)
 number of electron     896.0000362 magnetization 
 augmentation part      199.6031005 magnetization 

  free energy =  -0.143497505249E+04  energy without entropy=  -0.143488675908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.79589-17051.44506-17179.60671  -258.11671  -448.29191   -41.74737
  Hartree  2549.34026  2723.43196  2553.68904  -189.82301  -397.93770   -51.73406
  E(xc)   -3990.94809 -3989.57542 -3990.68085     1.94067    -0.08014     2.88322
  Local    2328.11458  2031.66665  2332.90713   437.27429   848.10844    83.85883
  n-local -2674.23224 -2674.23224 -2674.23224     0.00000     0.00000     0.00000
  augment  1407.79698  1407.79698  1407.79698     0.00000     0.00000     0.00000
  Kinetic 10502.41548 10507.04119 10492.73048    10.48340    -2.98771    10.90078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.94040   -20.94741   -33.02764     1.75864    -1.18901     4.16140
  in kB     -16.29590   -14.88017   -23.46145     1.24927    -0.84463     2.95609
  external pressure =      -18.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.51 kB
  Total+kin.    -0.782       2.557      -0.236       1.314      -0.690       1.823


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97505249 eV

  energy  without entropy=    -1434.88675908  energy(sigma->0) =    -1434.94562135
 
 d Force = 0.2145199E+00[ 0.756E-01, 0.353E+00]  d Energy = 0.2142394E+00 0.281E-03
 d Force = 0.3688187E+01[ 0.153E+01, 0.585E+01]  d Ewald  = 0.3689051E+01-0.864E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.975052  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.576365 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5307: real time    0.6618
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4640.62       4572.56

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3792: real time   15.7523


--------------------------------------- Iteration   2811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7784: real time    3.7789
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0632: real time    0.0632
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9099: real time    3.9382

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2031175E+00  (-0.6895954E-02)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6056231 magnetization 

  free energy =  -0.143517813053E+04  energy without entropy=  -0.143508172048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0577
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6041: real time    3.6046
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7429: real time    3.7588

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8450858E-02  (-0.9257573E-02)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6016642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.3295  2.0649  1.9551  1.9551  1.5427  1.5427  1.4342  1.2167  1.2167  1.0373
  1.0373  0.7860  0.7860  0.6448  0.6448  0.7022  0.6456  0.6456  0.4633  0.4633
  0.5561  0.5031  0.5031  0.4567  0.4567  0.3477  0.3477  0.2715  0.3067  0.3067
  0.4420  0.4420  0.3861  0.3861  0.3334  0.3573  0.3573

  free energy =  -0.143518658139E+04  energy without entropy=  -0.143509002508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0672
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5127: real time    3.5131
       DOS:  cpu time    0.0020: real time    0.0063
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6519: real time    3.6778

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4417693E-03  (-0.6195331E-03)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6005267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.3104  2.0849  1.9511  1.9511  1.5920  1.5633  1.5633  1.2111  1.2111  1.2277
  0.9684  0.6976  0.6976  0.7628  0.7628  0.6091  0.6091  0.6518  0.6518  0.4774
  0.4774  0.4637  0.4637  0.3253  0.3253  0.4935  0.4935  0.5063  0.2726  0.3105
  0.3105  0.4127  0.4127  0.3873  0.3873  0.3468  0.3722  0.3722

  free energy =  -0.143518702316E+04  energy without entropy=  -0.143509063219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2811(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0606
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2823: real time    2.2827
       DOS:  cpu time    0.0021: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.3437: real time    2.3725

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2434977E-04  (-0.7774592E-04)
 number of electron     896.0000232 magnetization 
 augmentation part      199.6005267 magnetization 

  free energy =  -0.143518704751E+04  energy without entropy=  -0.143509074510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.1991: real time    0.1992
    FORCOR:  cpu time    0.0635: real time    0.0640
    FORHAR:  cpu time    0.0417: real time    0.0429
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.20309-17059.24279-17168.94566  -259.80639  -447.55754   -35.67887
  Hartree  2545.99071  2718.90590  2558.02090  -190.83655  -396.68335   -49.86489
  E(xc)   -3990.81829 -3989.44618 -3990.75109     1.92301    -0.04711     3.02685
  Local    2337.02337  2042.96785  2317.90800   440.45374   845.36346    75.92767
  n-local -2673.48954 -2673.48954 -2673.48954     0.00000     0.00000     0.00000
  augment  1407.95078  1407.95078  1407.95078     0.00000     0.00000     0.00000
  Kinetic 10501.54748 10507.00560 10491.45429    10.38637    -2.78135    11.59516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.63005   -20.97986   -33.48380     2.12018    -1.70588     5.00592
  in kB     -16.78580   -14.90321   -23.78550     1.50608    -1.21179     3.55600
  external pressure =      -18.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.23 kB
  Total+kin.    -1.494       2.349      -0.153       1.487      -1.042       2.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.18704751 eV

  energy  without entropy=    -1435.09074510  energy(sigma->0) =    -1435.15494671
 
 d Force = 0.2121924E+00[ 0.719E-01, 0.352E+00]  d Energy = 0.2119950E+00 0.197E-03
 d Force = 0.3542961E+01[ 0.135E+01, 0.574E+01]  d Ewald  = 0.3543859E+01-0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.187048  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.788360 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5298: real time    0.6518
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4637.39       4569.75

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5881: real time   15.9355


--------------------------------------- Iteration   2812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0739
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6992: real time    3.6996
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0626: real time    0.0628
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8296: real time    3.8664

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1951578E+00  (-0.6503759E-02)
 number of electron     896.0000097 magnetization 
 augmentation part      199.6037713 magnetization 

  free energy =  -0.143538218093E+04  energy without entropy=  -0.143527867722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0630
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5942: real time    3.5946
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7368: real time    3.7540

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7865816E-02  (-0.8686827E-02)
 number of electron     896.0000097 magnetization 
 augmentation part      199.5963073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.3201  1.9816  1.9816  1.8763  1.6253  1.6253  1.2277  1.1242  1.1242  0.9842
  0.9842  0.7579  0.7579  0.7561  0.5783  0.5783  0.5815  0.5815  0.6430  0.4058
  0.4058  0.4789  0.4616  0.4616  0.4156  0.4156  0.2885  0.2885  0.3367  0.3367
  0.4122  0.4122  0.3321  0.3321  0.3593

  free energy =  -0.143539004675E+04  energy without entropy=  -0.143528677558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4648: real time    3.4653
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6050: real time    3.6261

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3698332E-03  (-0.5779910E-03)
 number of electron     896.0000097 magnetization 
 augmentation part      199.5992604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.3154  2.1627  1.8977  1.6191  1.6191  1.6247  1.6247  1.2024  1.2024  1.1675
  0.7466  0.7466  0.8016  0.8016  0.6453  0.6453  0.5630  0.5630  0.5858  0.4562
  0.4562  0.4049  0.4049  0.4649  0.4649  0.4789  0.4501  0.3007  0.3007  0.3273
  0.3273  0.3848  0.3848  0.3321  0.3321  0.3527

  free energy =  -0.143539041658E+04  energy without entropy=  -0.143528719873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2812(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2635: real time    2.2638
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3369: real time    2.3581

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3154582E-04  (-0.7670047E-04)
 number of electron     896.0000097 magnetization 
 augmentation part      199.5992604 magnetization 

  free energy =  -0.143539044813E+04  energy without entropy=  -0.143528728858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5686: real time    0.5688
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.48505-17065.76072-17159.38704  -262.24614  -446.32768   -30.01995
  Hartree  2542.57970  2714.99088  2561.47040  -192.06308  -395.20567   -48.14330
  E(xc)   -3990.73108 -3989.36262 -3990.85704     1.89443    -0.01326     3.16425
  Local    2345.92658  2052.38749  2304.94713   444.61914   841.96212    68.45182
  n-local -2672.84759 -2672.84759 -2672.84759     0.00000     0.00000     0.00000
  augment  1408.08399  1408.08399  1408.08399     0.00000     0.00000     0.00000
  Kinetic 10500.83187 10506.95039 10490.35824    10.22289    -2.66984    12.33939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.27306   -21.18967   -33.86340     2.42724    -2.25433     5.79222
  in kB     -17.24257   -15.05225   -24.05515     1.72421    -1.60138     4.11455
  external pressure =      -18.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.06 kB
  Total+kin.    -2.164       2.052      -0.066       1.607      -1.417       3.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.39044813 eV

  energy  without entropy=    -1435.28728858  energy(sigma->0) =    -1435.35606161
 
 d Force = 0.2035211E+00[ 0.615E-01, 0.346E+00]  d Energy = 0.2034006E+00 0.120E-03
 d Force = 0.3240298E+01[ 0.100E+01, 0.548E+01]  d Ewald  = 0.3241187E+01-0.889E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.390448  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.991761 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5302: real time    0.5913
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4636.97       4563.98

    ORTHCH:  cpu time    0.2540: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4593: real time   15.6789


--------------------------------------- Iteration   2813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0658
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7053: real time    3.7057
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8347: real time    3.8629

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1792093E+00  (-0.6202878E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.6012381 magnetization 

  free energy =  -0.143556962584E+04  energy without entropy=  -0.143546193982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0759
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6056: real time    3.6061
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7516: real time    3.7778

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7704721E-02  (-0.8519816E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.5929063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.2465  2.1452  1.8948  1.7484  1.7484  1.6226  1.6226  1.2396  1.2396  1.2230
  0.8907  0.8907  0.7031  0.7031  0.7854  0.7854  0.6018  0.6018  0.5277  0.5277
  0.5831  0.4168  0.4168  0.4868  0.4868  0.4486  0.4486  0.2722  0.3663  0.3663
  0.3287  0.3287  0.3153  0.4250  0.4250  0.3879  0.3879  0.3597

  free energy =  -0.143557733057E+04  energy without entropy=  -0.143546984000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0780
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3999: real time    3.4004
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5350: real time    3.5738

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3062469E-03  (-0.5492513E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      199.5957216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  2.2705  2.1519  1.8978  1.7484  1.7484  1.6031  1.6031  1.4867  1.2729  1.2729
  0.9563  0.9563  0.7094  0.7094  0.7789  0.7789  0.5717  0.5717  0.5516  0.5516
  0.5962  0.5438  0.5438  0.4077  0.4077  0.3309  0.3309  0.4501  0.4501  0.4024
  0.4024  0.2754  0.4447  0.3919  0.3919  0.3449  0.3449  0.3318  0.3566

  free energy =  -0.143557763681E+04  energy without entropy=  -0.143547000482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2813(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0649
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2776: real time    2.2779
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3470: real time    2.3708

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3856023E-04  (-0.7120855E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      199.5957216 magnetization 

  free energy =  -0.143557767537E+04  energy without entropy=  -0.143547006916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0358: real time    0.0359
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0398: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.47736-17070.89119-17151.03762  -265.36300  -444.38850   -24.73784
  Hartree  2539.55636  2712.19813  2564.61676  -193.64750  -393.51036   -46.61209
  E(xc)   -3990.69973 -3989.32523 -3991.00360     1.85815     0.01730     3.29911
  Local    2354.24512  2059.41766  2293.61415   449.86322   837.68206    61.44517
  n-local -2672.32916 -2672.32916 -2672.32916     0.00000     0.00000     0.00000
  augment  1408.17776  1408.17776  1408.17776     0.00000     0.00000     0.00000
  Kinetic 10500.32150 10506.86030 10489.48501     9.95941    -2.59379    13.10451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.83700   -21.52322   -34.10818     2.67027    -2.79329     6.49886
  in kB     -17.64317   -15.28920   -24.22903     1.89685    -1.98424     4.61652
  external pressure =      -19.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.33 kB
  Total+kin.    -2.769       1.706       0.064       1.670      -1.787       3.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57767537 eV

  energy  without entropy=    -1435.47006916  energy(sigma->0) =    -1435.54180664
 
 d Force = 0.1872486E+00[ 0.428E-01, 0.332E+00]  d Energy = 0.1872272E+00 0.213E-04
 d Force = 0.2772527E+01[ 0.495E+00, 0.505E+01]  d Ewald  = 0.2773349E+01-0.822E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.577675  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.178988 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5312: real time    0.5882
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4635.70       4565.95

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4036: real time   15.6416


--------------------------------------- Iteration   2814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0843
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6654: real time    3.6659
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8418

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1553524E+00  (-0.5562462E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.5998202 magnetization 

  free energy =  -0.143573298923E+04  energy without entropy=  -0.143562366202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0599
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5986: real time    3.5990
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7292: real time    3.7547

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7464522E-02  (-0.8389447E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.5952147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  2.2620  1.9627  1.9627  1.8312  1.8312  1.3913  1.3913  1.2245  1.2245  0.9421
  0.8327  0.8327  0.7026  0.7026  0.7970  0.5757  0.5757  0.6078  0.6078  0.5047
  0.5047  0.2532  0.4468  0.4468  0.3531  0.3531  0.4739  0.4739  0.3014  0.3759
  0.3759  0.3456  0.3456  0.4179  0.4179  0.4034

  free energy =  -0.143574045376E+04  energy without entropy=  -0.143563107136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0698
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.4397: real time    3.4403
       DOS:  cpu time    0.0021: real time    0.0048
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5773: real time    3.6068

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3650335E-03  (-0.5506809E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.5957549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.2555  2.0885  1.9578  1.8766  1.8766  1.3983  1.3983  1.2305  1.2305  1.0280
  0.8231  0.8231  0.7326  0.7326  0.8191  0.5746  0.5746  0.6516  0.6516  0.5033
  0.5033  0.4710  0.4710  0.2635  0.2635  0.3381  0.3381  0.4438  0.4438  0.4676
  0.4676  0.3690  0.3690  0.3358  0.3498  0.4109  0.4034

  free energy =  -0.143574081879E+04  energy without entropy=  -0.143563172938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2814(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.1609
    SETDIJ:  cpu time    0.0246: real time    0.0257
     EDDAV:  cpu time    2.3255: real time    2.3258
       DOS:  cpu time    0.0020: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    2.3967: real time    2.5165

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3591734E-04  (-0.7629694E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.5957549 magnetization 

  free energy =  -0.143574085471E+04  energy without entropy=  -0.143563167585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.02781-17074.54342-17143.97237  -269.05898  -441.52624   -19.80392
  Hartree  2536.86039  2709.78563  2567.23235  -195.59676  -390.90389   -45.08721
  E(xc)   -3990.71207 -3989.32522 -3991.17990     1.81924     0.03778     3.43404
  Local    2361.93955  2064.82148  2284.21176   456.06106   831.58510    54.70336
  n-local -2672.03658 -2672.03658 -2672.03658     0.00000     0.00000     0.00000
  augment  1408.26966  1408.26966  1408.26966     0.00000     0.00000     0.00000
  Kinetic 10500.05592 10506.76641 10488.93589     9.56084    -2.50075    13.87525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.28243   -21.89352   -34.17067     2.78540    -3.30799     7.12152
  in kB     -17.95958   -15.55224   -24.27341     1.97863    -2.34986     5.05883
  external pressure =      -19.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.55 kB
  Total+kin.    -3.282       1.378       0.266       1.632      -2.140       4.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74085471 eV

  energy  without entropy=    -1435.63167585  energy(sigma->0) =    -1435.70446176
 
 d Force = 0.1629382E+00[ 0.163E-01, 0.310E+00]  d Energy = 0.1631793E+00-0.241E-03
 d Force = 0.2136437E+01[-0.182E+00, 0.445E+01]  d Ewald  = 0.2137157E+01-0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.740855  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.342167 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5177: real time    0.5830
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36845.58 KBytes
  max/ min on nodes  :       4638.23       4562.86

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4153: real time   15.7920


--------------------------------------- Iteration   2815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0986
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7578: real time    3.7583
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8856: real time    3.9490

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1225565E+00  (-0.5541092E-02)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6052804 magnetization 

  free energy =  -0.143586337530E+04  energy without entropy=  -0.143575600386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.1012
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6118: real time    3.6124
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7541: real time    3.8106

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8206847E-02  (-0.9006712E-02)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6013787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8187
  2.3150  1.9836  1.9836  1.9825  1.7363  1.7363  1.4375  1.4375  1.1356  1.1356
  0.9397  0.9397  0.8543  0.8543  0.6686  0.6686  0.5630  0.5630  0.6397  0.6397
  0.4926  0.4926  0.2443  0.4421  0.4421  0.5231  0.5231  0.3396  0.3396  0.2930
  0.3669  0.3669  0.3290  0.4651  0.4651  0.3620  0.4065  0.4065  0.4143

  free energy =  -0.143587158215E+04  energy without entropy=  -0.143576429391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4515: real time    3.4521
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5818: real time    3.6199

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4112622E-03  (-0.5440134E-03)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6017332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.2390  2.0786  2.0080  2.0080  1.4865  1.4865  1.3023  1.3023  1.0932  1.0932
  0.9146  0.9146  0.7155  0.7155  0.6229  0.6229  0.4830  0.4830  0.5875  0.5875
  0.5833  0.2650  0.3220  0.3220  0.3967  0.3967  0.4739  0.4216  0.4216  0.3729
  0.3729  0.2992  0.3208  0.4239  0.3731

  free energy =  -0.143587199341E+04  energy without entropy=  -0.143576483264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2815(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0700
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2138: real time    2.2142
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2918: real time    2.3136

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2306906E-04  (-0.6934940E-04)
 number of electron     895.9999879 magnetization 
 augmentation part      199.6017332 magnetization 

  free energy =  -0.143587201648E+04  energy without entropy=  -0.143576484817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1984: real time    0.1985
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0421
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.00316-17076.64611-17138.23430  -273.21428  -437.53256   -15.19441
  Hartree  2534.69706  2708.55304  2569.32145  -197.75747  -387.80541   -43.84901
  E(xc)   -3990.75813 -3989.36562 -3991.36959     1.77635     0.05503     3.56717
  Local    2368.72613  2067.70769  2276.84488   462.90841   823.91922    48.52994
  n-local -2672.05719 -2672.05719 -2672.05719     0.00000     0.00000     0.00000
  augment  1408.38006  1408.38006  1408.38006     0.00000     0.00000     0.00000
  Kinetic 10500.11274 10506.80972 10488.78173     9.05285    -2.38061    14.64804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.53397   -22.24988   -33.96444     2.76585    -3.74434     7.70173
  in kB     -18.13826   -15.80539   -24.12692     1.96475    -2.65982     5.47099
  external pressure =      -19.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.65 kB
  Total+kin.    -3.649       1.106       0.600       1.488      -2.441       4.648


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.87201648 eV

  energy  without entropy=    -1435.76484817  energy(sigma->0) =    -1435.83629371
 
 d Force = 0.1310754E+00[-0.179E-01, 0.280E+00]  d Energy = 0.1311618E+00-0.864E-04
 d Force = 0.1339223E+01[-0.102E+01, 0.370E+01]  d Ewald  = 0.1339788E+01-0.565E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.872016  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.473329 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5268: real time    0.6025
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36841.22 KBytes
  max/ min on nodes  :       4639.08       4558.78

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4514: real time   15.7913


--------------------------------------- Iteration   2816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0720
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7469: real time    3.7474
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.9105

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8265532E-01  (-0.5462192E-02)
 number of electron     895.9999688 magnetization 
 augmentation part      199.6170883 magnetization 

  free energy =  -0.143595464873E+04  energy without entropy=  -0.143585326513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0619
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6148: real time    3.6152
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7457: real time    3.7731

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9048525E-02  (-0.9875970E-02)
 number of electron     895.9999688 magnetization 
 augmentation part      199.6105352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.1778  2.1778  2.0263  2.0263  1.4642  1.4642  1.4452  1.1321  1.1321  1.0712
  1.0712  0.9473  0.9473  0.8677  0.6213  0.6213  0.7081  0.5040  0.5040  0.5878
  0.5878  0.4412  0.4412  0.2675  0.4844  0.4844  0.3340  0.3340  0.4283  0.4283
  0.3045  0.3215  0.3906  0.3906  0.3692  0.3692  0.4051

  free energy =  -0.143596369725E+04  energy without entropy=  -0.143586244394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0682
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4371: real time    3.4375
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5692: real time    3.6017

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4487304E-03  (-0.5947290E-03)
 number of electron     895.9999688 magnetization 
 augmentation part      199.6113417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.1747  2.1666  2.1666  1.9618  1.4911  1.4911  1.4410  1.0886  1.0886  1.1418
  1.1418  0.9510  0.9510  0.9329  0.6303  0.6303  0.7430  0.5174  0.5174  0.5968
  0.5968  0.4650  0.4650  0.4294  0.4294  0.4688  0.4688  0.3784  0.3784  0.4298
  0.4298  0.2692  0.3301  0.3301  0.2935  0.3691  0.3691  0.3197

  free energy =  -0.143596414598E+04  energy without entropy=  -0.143586265976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2816(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0574
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2604: real time    2.2607
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3310: real time    2.3472

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4937229E-04  (-0.6914905E-04)
 number of electron     895.9999688 magnetization 
 augmentation part      199.6113417 magnetization 

  free energy =  -0.143596419536E+04  energy without entropy=  -0.143586279874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0575
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0405: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.29492-17077.14553-17133.83905  -277.69063  -432.21495   -10.89238
  Hartree  2532.57275  2708.19616  2570.92549  -199.90478  -383.99329   -42.47729
  E(xc)   -3990.84703 -3989.44792 -3991.57815     1.73795     0.06460     3.70083
  Local    2374.99888  2068.35071  2271.40901   470.01760   814.27794    42.46971
  n-local -2672.38180 -2672.38180 -2672.38180     0.00000     0.00000     0.00000
  augment  1408.49335  1408.49335  1408.49335     0.00000     0.00000     0.00000
  Kinetic 10500.46532 10506.94714 10489.01521     8.39701    -2.20479    15.38558
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.62494   -22.61937   -33.58742     2.55715    -4.07050     8.18646
  in kB     -18.20289   -16.06785   -23.85910     1.81649    -2.89151     5.81532
  external pressure =      -19.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.68 kB
  Total+kin.    -3.896       0.872       0.995       1.203      -2.665       5.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.96419536 eV

  energy  without entropy=    -1435.86279874  energy(sigma->0) =    -1435.93039648
 
 d Force = 0.9247098E-01[-0.586E-01, 0.244E+00]  d Energy = 0.9217888E-01 0.292E-03
 d Force = 0.3953369E+00[-0.200E+01, 0.279E+01]  d Ewald  = 0.3957170E+00-0.380E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1618


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.964195  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.565508 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5443: real time    1.6068
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4639.64       4559.34

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4869: real time   16.7942


--------------------------------------- Iteration   2817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0775
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7494: real time    3.7497
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8765: real time    3.9313

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3820231E-01  (-0.6559342E-02)
 number of electron     895.9999566 magnetization 
 augmentation part      199.6278104 magnetization 

  free energy =  -0.143600234830E+04  energy without entropy=  -0.143591046702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0709
    SETDIJ:  cpu time    0.0249: real time    0.0260
     EDDAV:  cpu time    3.6284: real time    3.6288
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.7870

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1015795E-01  (-0.1099875E-01)
 number of electron     895.9999566 magnetization 
 augmentation part      199.6207978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8219
  2.1300  2.1300  2.1813  2.0868  1.4278  1.4278  1.3976  1.0629  1.0629  1.0081
  1.0081  0.7755  0.7755  0.6829  0.6829  0.7858  0.7736  0.4360  0.4360  0.4066
  0.4066  0.3049  0.3049  0.3105  0.3334  0.3609  0.3609  0.5166  0.5166  0.4230
  0.4230  0.4744  0.4744  0.4381  0.4381

  free energy =  -0.143601250625E+04  energy without entropy=  -0.143592067170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4770: real time    3.4773
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6133: real time    3.6323

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5081238E-03  (-0.6203538E-03)
 number of electron     895.9999566 magnetization 
 augmentation part      199.6235852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8191
  2.1886  2.1446  2.1446  2.0664  1.5692  1.4125  1.4125  1.0676  1.0676  0.9606
  0.9606  0.7956  0.7956  0.8915  0.6625  0.6625  0.7341  0.3893  0.3893  0.5288
  0.5288  0.5919  0.3920  0.3920  0.3079  0.3079  0.3107  0.3730  0.3730  0.3389
  0.5015  0.4727  0.4727  0.4281  0.4281  0.4249

  free energy =  -0.143601301437E+04  energy without entropy=  -0.143592107706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2817(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0587
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2088: real time    2.2091
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2786: real time    2.2955

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4973904E-04  (-0.6508555E-04)
 number of electron     895.9999566 magnetization 
 augmentation part      199.6235852 magnetization 

  free energy =  -0.143601306411E+04  energy without entropy=  -0.143592119982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5585: real time    0.5589
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.82394-17076.00831-17130.77534  -282.33444  -425.40285    -6.88852
  Hartree  2531.48024  2708.70582  2572.00845  -202.12013  -379.31985   -41.15738
  E(xc)   -3990.98238 -3989.58322 -3991.80479     1.70102     0.07001     3.83134
  Local    2379.77311  2066.82381  2268.08396   477.33007   802.38176    36.66511
  n-local -2673.05907 -2673.05907 -2673.05907     0.00000     0.00000     0.00000
  augment  1408.59289  1408.59289  1408.59289     0.00000     0.00000     0.00000
  Kinetic 10501.09644 10507.21091 10489.61641     7.62620    -1.99719    16.09711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.55418   -22.94865   -32.96897     2.20271    -4.26812     8.54766
  in kB     -18.15262   -16.30176   -23.41978     1.56472    -3.03189     6.07190
  external pressure =      -19.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.60 kB
  Total+kin.    -4.021       0.717       1.502       0.808      -2.802       5.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01306411 eV

  energy  without entropy=    -1435.92119982  energy(sigma->0) =    -1435.98244268
 
 d Force = 0.4925197E-01[-0.103E+00, 0.202E+00]  d Energy = 0.4886875E-01 0.383E-03
 d Force =-0.6727521E+00[-0.310E+01, 0.175E+01]  d Ewald  =-0.6725698E+00-0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.013064  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.614377 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5277: real time    0.5916
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36839.11 KBytes
  max/ min on nodes  :       4638.66       4557.80

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4770: real time   15.7366


--------------------------------------- Iteration   2818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0863
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7445: real time    3.7448
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8699: real time    3.9214

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8423132E-02  (-0.7298842E-02)
 number of electron     895.9999557 magnetization 
 augmentation part      199.6429226 magnetization 

  free energy =  -0.143600459124E+04  energy without entropy=  -0.143592465530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6014: real time    3.6018
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7394: real time    3.7595

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1126583E-01  (-0.1204642E-01)
 number of electron     895.9999557 magnetization 
 augmentation part      199.6382419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8216
  2.1594  2.1594  2.0950  2.0950  1.5617  1.5130  1.3135  1.1504  1.1504  0.9547
  0.9547  0.9994  0.9994  0.8661  0.6635  0.6635  0.4349  0.4349  0.7297  0.7297
  0.5182  0.5182  0.4176  0.4176  0.5278  0.5278  0.3144  0.3144  0.4806  0.4806
  0.3137  0.3992  0.3992  0.3670  0.3670  0.4130  0.4130  0.4023

  free energy =  -0.143601585707E+04  energy without entropy=  -0.143593583496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0658
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5028: real time    3.5030
       DOS:  cpu time    0.0020: real time    0.0055
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6324: real time    3.6682

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5495753E-03  (-0.7254841E-03)
 number of electron     895.9999557 magnetization 
 augmentation part      199.6389369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8177
  2.1252  2.1252  2.1346  2.0899  1.5900  1.3849  1.3849  1.1969  1.1969  1.0101
  1.0101  0.9821  0.9821  0.8876  0.6984  0.6984  0.7238  0.7238  0.4338  0.4338
  0.4180  0.4180  0.5901  0.5513  0.5513  0.4736  0.4736  0.3568  0.3568  0.4792
  0.4792  0.3208  0.3208  0.3133  0.4079  0.4079  0.3911  0.3911  0.3779

  free energy =  -0.143601640664E+04  energy without entropy=  -0.143593648316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2818(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4050: real time    2.4053
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4668: real time    2.5000

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4599486E-04  (-0.8972176E-04)
 number of electron     895.9999557 magnetization 
 augmentation part      199.6389369 magnetization 

  free energy =  -0.143601645264E+04  energy without entropy=  -0.143593659919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.54090-17073.22434-17129.00593  -286.98114  -416.95544    -3.18032
  Hartree  2530.78163  2710.13531  2572.95745  -204.29424  -373.74817   -40.00630
  E(xc)   -3991.15558 -3989.76494 -3992.04155     1.67024     0.07307     3.95843
  Local    2383.58032  2063.06657  2266.31617   484.54808   788.07710    31.29026
  n-local -2674.07551 -2674.07551 -2674.07551     0.00000     0.00000     0.00000
  augment  1408.68490  1408.68490  1408.68490     0.00000     0.00000     0.00000
  Kinetic 10502.02639 10507.63879 10490.58062     6.75672    -1.79064    16.74436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.33023   -23.17070   -32.21532     1.69966    -4.34408     8.80643
  in kB     -17.99353   -16.45950   -22.88441     1.20737    -3.08585     6.25572
  external pressure =      -19.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.43 kB
  Total+kin.    -4.029       0.687       2.044       0.301      -2.856       5.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01645264 eV

  energy  without entropy=    -1435.93659919  energy(sigma->0) =    -1435.98983482
 
 d Force = 0.3644802E-02[-0.150E+00, 0.157E+00]  d Energy = 0.3388528E-02 0.256E-03
 d Force =-0.1836408E+01[-0.428E+01, 0.611E+00]  d Ewald  =-0.1836460E+01 0.519E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1117


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.016453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.617765 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5327: real time    0.6464
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36836.86 KBytes
  max/ min on nodes  :       4639.64       4560.05

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6473: real time   16.0240


--------------------------------------- Iteration   2819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8197: real time    3.8200
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9486: real time    3.9775

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5343295E-01  (-0.7280257E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.6611195 magnetization 

  free energy =  -0.143596297369E+04  energy without entropy=  -0.143589594867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0707
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6188: real time    3.6191
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7583: real time    3.7865

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1056832E-01  (-0.1138840E-01)
 number of electron     895.9999661 magnetization 
 augmentation part      199.6581173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.1917  2.1917  1.9429  1.8880  1.4761  1.4761  1.3620  1.2602  1.2602  1.0143
  1.0143  0.7838  0.7838  0.7298  0.7298  0.6803  0.6803  0.5276  0.5276  0.5562
  0.5178  0.5178  0.3968  0.3968  0.4654  0.4654  0.3708  0.3708  0.4177  0.4177
  0.3538  0.3538  0.3037  0.3404  0.3404  0.3632

  free energy =  -0.143597354201E+04  energy without entropy=  -0.143590630190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0681
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5259: real time    3.5266
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6542: real time    3.6865

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5110526E-03  (-0.6819106E-03)
 number of electron     895.9999661 magnetization 
 augmentation part      199.6591699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8211
  2.1987  2.1987  1.9338  1.9129  1.4165  1.4165  1.3890  1.3510  1.3510  1.0344
  1.0344  0.7764  0.7764  0.8136  0.8136  0.5792  0.5792  0.6747  0.6747  0.3965
  0.3965  0.5509  0.5509  0.4952  0.4952  0.4929  0.4262  0.4262  0.4289  0.4289
  0.3203  0.3203  0.3521  0.3521  0.3276  0.3276  0.3658

  free energy =  -0.143597405306E+04  energy without entropy=  -0.143590696744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2819(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0745
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.5037: real time    2.5038
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.5816: real time    2.6063

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.3018626E-04  (-0.9696996E-04)
 number of electron     895.9999661 magnetization 
 augmentation part      199.6591699 magnetization 

  free energy =  -0.143597408325E+04  energy without entropy=  -0.143590707991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.42988-17068.80980-17128.46803  -291.45980  -406.76777     0.22656
  Hartree  2530.17241  2712.57046  2573.90354  -206.40032  -367.00742   -38.79620
  E(xc)   -3991.37037 -3990.00559 -3992.29225     1.64482     0.08358     4.07445
  Local    2386.70321  2056.92253  2265.83162   491.50342   770.99653    26.08546
  n-local -2675.41880 -2675.41880 -2675.41880     0.00000     0.00000     0.00000
  augment  1408.72991  1408.72991  1408.72991     0.00000     0.00000     0.00000
  Kinetic 10503.19830 10508.20973 10491.84120     5.83016    -1.64823    17.33690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.04670   -23.43304   -31.50429     1.11828    -4.34330     8.92717
  in kB     -17.79213   -16.64585   -22.37933     0.79438    -3.08530     6.34149
  external pressure =      -18.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.27 kB
  Total+kin.    -3.986       0.679       2.497      -0.267      -2.860       6.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97408325 eV

  energy  without entropy=    -1435.90707991  energy(sigma->0) =    -1435.95174880
 
 d Force =-0.4252388E-01[-0.196E+00, 0.111E+00]  d Energy =-0.4236939E-01-0.154E-03
 d Force =-0.3062887E+01[-0.553E+01,-0.599E+00]  d Ewald  =-0.3063165E+01 0.278E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.974083  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.575396 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5286: real time    0.5899
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36840.23 KBytes
  max/ min on nodes  :       4638.52       4559.34

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.8785: real time   16.1799


--------------------------------------- Iteration   2820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0919
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8038: real time    3.8043
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9295: real time    3.9857

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9832341E-01  (-0.8396163E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6805041 magnetization 

  free energy =  -0.143587572966E+04  energy without entropy=  -0.143582033619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0611
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6326: real time    3.6329
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.7911

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1154452E-01  (-0.1246147E-01)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6796065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8303
  2.1891  2.1891  1.9843  1.8057  1.5598  1.5598  1.5814  1.3076  1.3076  1.1013
  1.1013  1.0066  1.0066  0.7843  0.7843  0.7079  0.7079  0.6277  0.6277  0.5929
  0.5929  0.4210  0.4210  0.5042  0.5042  0.5129  0.3127  0.3127  0.3726  0.3726
  0.4439  0.4439  0.4202  0.4202  0.3249  0.3356  0.3495  0.3994  0.3850

  free energy =  -0.143588727418E+04  energy without entropy=  -0.143583185586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0648: real time    0.1056
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4741: real time    3.4745
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6336: real time    3.6756

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5228972E-03  (-0.7444292E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6772587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8297
  2.2059  2.2059  1.7317  1.7317  1.6375  1.4833  1.4833  1.3218  1.3218  0.9821
  0.9821  0.8721  0.8721  0.7722  0.5679  0.5679  0.6725  0.6725  0.4138  0.4138
  0.5360  0.5360  0.4964  0.4964  0.3066  0.3066  0.4306  0.4306  0.3385  0.3385
  0.3670  0.3670  0.3612  0.3936  0.4237

  free energy =  -0.143588779707E+04  energy without entropy=  -0.143583243657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2820(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0591
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4456: real time    2.4459
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5156: real time    2.5327

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6422427E-04  (-0.8884091E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.6772587 magnetization 

  free energy =  -0.143588786130E+04  energy without entropy=  -0.143583235552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.50628-17062.80995-17129.07368  -295.59583  -394.77957     3.32092
  Hartree  2530.53286  2715.99017  2573.92756  -208.10377  -359.47417   -37.67529
  E(xc)   -3991.62913 -3990.30391 -3992.54760     1.62379     0.09754     4.18542
  Local    2388.14459  2048.44486  2267.51096   497.65819   751.48989    21.28527
  n-local -2677.06947 -2677.06947 -2677.06947     0.00000     0.00000     0.00000
  augment  1408.70873  1408.70873  1408.70873     0.00000     0.00000     0.00000
  Kinetic 10504.62901 10508.95542 10493.35717     4.89832    -1.57634    17.82133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.82118   -23.71562   -30.81781     0.48071    -4.24264     8.93765
  in kB     -17.63193   -16.84659   -21.89169     0.34147    -3.01380     6.34893
  external pressure =      -18.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.13 kB
  Total+kin.    -3.975       0.706       2.873      -0.880      -2.797       6.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.88786130 eV

  energy  without entropy=    -1435.83235552  energy(sigma->0) =    -1435.86935937
 
 d Force =-0.8621393E-01[-0.239E+00, 0.662E-01]  d Energy =-0.8622195E-01 0.802E-05
 d Force =-0.4317290E+01[-0.679E+01,-0.184E+01]  d Ewald  =-0.4317754E+01 0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.887861  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.489174 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5330: real time    0.5975
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36841.92 KBytes
  max/ min on nodes  :       4637.95       4557.38

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.7830: real time   16.0514


--------------------------------------- Iteration   2821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7263: real time    3.7268
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8542: real time    3.8770

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1363542E+00  (-0.6863589E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7006331 magnetization 

  free energy =  -0.143575144283E+04  energy without entropy=  -0.143570519182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0623
    SETDIJ:  cpu time    0.0265: real time    0.0271
     EDDAV:  cpu time    3.6086: real time    3.6090
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7467: real time    3.7675

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9656702E-02  (-0.1061253E-01)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6972947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  2.1918  2.1918  1.9741  1.6560  1.6560  1.4889  1.4889  1.3389  1.3389  0.9572
  0.9572  0.9308  0.9308  0.7547  0.7547  0.7784  0.5748  0.5748  0.6467  0.4119
  0.4119  0.5418  0.5418  0.2663  0.2663  0.4541  0.4541  0.4821  0.4821  0.3574
  0.3574  0.3370  0.3370  0.3220  0.3932  0.3932  0.4103

  free energy =  -0.143576109953E+04  energy without entropy=  -0.143571487098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0653
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4026: real time    3.4029
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5417: real time    3.5630

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5007656E-03  (-0.6243052E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6980682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.1946  2.1946  2.0771  1.6482  1.6482  1.4894  1.4894  1.3407  1.3407  0.9993
  0.9993  0.9725  0.9725  0.7811  0.5796  0.5796  0.6719  0.6719  0.4517  0.4517
  0.3026  0.3026  0.5027  0.5027  0.5460  0.5460  0.5407  0.5029  0.5029  0.3643
  0.3643  0.3308  0.3308  0.3985  0.3985  0.4057  0.3713  0.3275

  free energy =  -0.143576160029E+04  energy without entropy=  -0.143571522400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2821(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0596
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2341: real time    2.2343
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2959: real time    2.3216

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4704535E-04  (-0.7014558E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.6980682 magnetization 

  free energy =  -0.143576164734E+04  energy without entropy=  -0.143571523076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.80892-17055.30122-17130.71489  -299.21626  -380.98093     6.08719
  Hartree  2531.39762  2720.03661  2574.05472  -209.54628  -350.71967   -36.54643
  E(xc)   -3991.91274 -3990.64724 -3992.79504     1.61119     0.12321     4.28137
  Local    2388.49427  2038.12547  2270.12537   503.00257   729.11006    16.80332
  n-local -2678.89729 -2678.89729 -2678.89729     0.00000     0.00000     0.00000
  augment  1408.64593  1408.64593  1408.64593     0.00000     0.00000     0.00000
  Kinetic 10506.22098 10509.78397 10495.05096     3.97002    -1.61104    18.21518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.49162   -23.88524   -30.16172    -0.17875    -4.07837     8.84063
  in kB     -17.39782   -16.96708   -21.42563    -0.12698    -2.89710     6.28002
  external pressure =      -18.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.05 kB
  Total+kin.    -3.879       0.861       3.173      -1.513      -2.694       6.426


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76164734 eV

  energy  without entropy=    -1435.71523076  energy(sigma->0) =    -1435.74617515
 
 d Force =-0.1256932E+00[-0.278E+00, 0.263E-01]  d Energy =-0.1262140E+00 0.521E-03
 d Force =-0.5563963E+01[-0.804E+01,-0.309E+01]  d Ewald  =-0.5564596E+01 0.633E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1294


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.761647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.362960 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5363: real time    0.6409
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4641.05       4561.88

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3951: real time   15.6833


--------------------------------------- Iteration   2822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0663
    SETDIJ:  cpu time    0.0250: real time    0.0263
     EDDAV:  cpu time    3.7487: real time    3.7491
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8766: real time    3.9079

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1719409E+00  (-0.6863082E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7211738 magnetization 

  free energy =  -0.143558965940E+04  energy without entropy=  -0.143554909440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6316: real time    3.6320
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.7944

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1024159E-01  (-0.1097809E-01)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7203334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  2.1981  2.1531  2.1531  1.8020  1.5204  1.4257  1.4257  1.1381  1.0154  1.0154
  0.9114  0.7996  0.7996  0.7887  0.7887  0.5808  0.5808  0.6756  0.6756  0.5584
  0.5584  0.2480  0.2480  0.4670  0.4670  0.4066  0.4066  0.4100  0.4100  0.3170
  0.3170  0.4223  0.3662  0.3662  0.3606

  free energy =  -0.143559990099E+04  energy without entropy=  -0.143555923941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0589
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4789: real time    3.4792
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6139: real time    3.6324

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4828800E-03  (-0.6045686E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7205212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8265
  2.1843  2.1423  2.1423  1.7646  1.5764  1.4379  1.4379  1.1704  1.0544  1.0544
  0.9645  0.9645  0.8785  0.5406  0.5406  0.6570  0.6570  0.7785  0.7785  0.6969
  0.6969  0.1499  0.4936  0.4936  0.4277  0.4277  0.3974  0.3974  0.3177  0.3177
  0.3476  0.3476  0.3363  0.3632  0.4210  0.3989

  free energy =  -0.143560038387E+04  energy without entropy=  -0.143555977280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2822(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0836
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3044: real time    2.3047
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3857: real time    2.4176

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3124103E-04  (-0.6995727E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7205212 magnetization 

  free energy =  -0.143560041511E+04  energy without entropy=  -0.143555978140E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.40156-17046.39384-17133.26080  -302.15369  -365.41497     8.50745
  Hartree  2533.03095  2724.86960  2574.14529  -210.60172  -341.02540   -35.55808
  E(xc)   -3992.20303 -3991.01172 -3993.01092     1.60372     0.15677     4.35907
  Local    2387.51355  2025.93570  2273.74921   507.25608   704.18011    12.81971
  n-local -2680.89355 -2680.89355 -2680.89355     0.00000     0.00000     0.00000
  augment  1408.57911  1408.57911  1408.57911     0.00000     0.00000     0.00000
  Kinetic 10508.00308 10510.69193 10496.90935     3.08035    -1.74267    18.52449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.00292   -23.85425   -29.41378    -0.81525    -3.84615     8.65264
  in kB     -17.05067   -16.94506   -20.89432    -0.57912    -2.73214     6.14647
  external pressure =      -18.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.34 kB
  Total+kin.    -3.657       1.204       3.483      -2.135      -2.546       6.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.60041511 eV

  energy  without entropy=    -1435.55978140  energy(sigma->0) =    -1435.58687054
 
 d Force =-0.1604659E+00[-0.312E+00,-0.942E-02]  d Energy =-0.1612322E+00 0.766E-03
 d Force =-0.6768299E+01[-0.924E+01,-0.430E+01]  d Ewald  =-0.6769032E+01 0.733E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.600415  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.201728 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5266: real time    0.6110
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4640.06       4558.22

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5969: real time   15.8956


--------------------------------------- Iteration   2823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0745
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7627: real time    3.7630
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9276

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2012264E+00  (-0.7888466E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7455372 magnetization 

  free energy =  -0.143539915743E+04  energy without entropy=  -0.143536131320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0607
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6079: real time    3.6082
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7388: real time    3.7638

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1116024E-01  (-0.1187566E-01)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7454901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8321
  2.1900  2.1422  2.1422  1.7209  1.7209  1.4830  1.4830  1.2799  1.1196  1.1196
  0.9989  0.9989  0.8354  0.8354  0.6002  0.6002  0.7875  0.7875  0.7167  0.7167
  0.7122  0.3943  0.3943  0.5008  0.5008  0.3024  0.3024  0.4034  0.4034  0.3138
  0.3138  0.4221  0.4221  0.4131  0.4131  0.3669  0.3669  0.3964

  free energy =  -0.143541031767E+04  energy without entropy=  -0.143537226452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5365: real time    3.5368
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.6695: real time    3.6997

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4848766E-03  (-0.6532324E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7447122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  2.2162  2.1217  2.1217  1.7547  1.7547  1.4990  1.4990  1.2875  1.1165  1.1165
  0.9995  0.9995  0.9018  0.9018  0.7791  0.7791  0.7458  0.7458  0.6083  0.6083
  0.6611  0.5246  0.5246  0.4138  0.4138  0.4688  0.4688  0.3275  0.3275  0.3154
  0.3154  0.3919  0.3919  0.4205  0.4205  0.3383  0.4052  0.3674  0.3674

  free energy =  -0.143541080254E+04  energy without entropy=  -0.143537298015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2823(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0638
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    2.3503: real time    2.3506
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4213: real time    2.4417

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4860251E-04  (-0.7013368E-04)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7447122 magnetization 

  free energy =  -0.143541085115E+04  energy without entropy=  -0.143537294157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0037
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.36432-17036.23401-17136.55759  -304.25098  -348.18284    10.56430
  Hartree  2534.78798  2730.31179  2574.78811  -211.23786  -330.35658   -34.57630
  E(xc)   -3992.47622 -3991.37929 -3993.17784     1.59959     0.19497     4.41695
  Local    2385.98655  2012.21879  2277.62996   510.20027   676.72370     9.26803
  n-local -2682.94569 -2682.94569 -2682.94569     0.00000     0.00000     0.00000
  augment  1408.54943  1408.54943  1408.54943     0.00000     0.00000     0.00000
  Kinetic 10509.92693 10511.64409 10498.89803     2.24567    -1.94803    18.72470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.16682   -23.46636   -28.44707    -1.44331    -3.56878     8.39769
  in kB     -16.45674   -16.66952   -20.20761    -1.02527    -2.53511     5.96537
  external pressure =      -17.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.85 kB
  Total+kin.    -3.174       1.841       3.897      -2.755      -2.370       6.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.41085115 eV

  energy  without entropy=    -1435.37294157  energy(sigma->0) =    -1435.39821462
 
 d Force =-0.1890691E+00[-0.339E+00,-0.394E-01]  d Energy =-0.1895640E+00 0.495E-03
 d Force =-0.7899249E+01[-0.104E+02,-0.544E+01]  d Ewald  =-0.7900061E+01 0.811E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1858


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.410851  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.012164 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5339: real time    0.7847
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4636.97       4562.86

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6646: real time   16.2213


--------------------------------------- Iteration   2824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.2012
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8462: real time    3.8465
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9713: real time    4.1378

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2223830E+00  (-0.8539374E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.7701679 magnetization 

  free energy =  -0.143518841958E+04  energy without entropy=  -0.143515128455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0636
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6096: real time    3.6100
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7459: real time    3.7686

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1147851E-01  (-0.1239374E-01)
 number of electron     895.9999795 magnetization 
 augmentation part      199.7660781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8245
  2.2245  2.1352  2.1352  1.8875  1.8875  1.3827  0.9913  0.9913  1.1733  1.0098
  1.0098  1.0441  0.8489  0.8489  0.7482  0.5685  0.5685  0.6710  0.6710  0.5821
  0.5821  0.4541  0.4541  0.3082  0.3082  0.4437  0.4437  0.4671  0.3881  0.3881
  0.2808  0.3405  0.3405  0.3221  0.3902  0.3902

  free energy =  -0.143519989808E+04  energy without entropy=  -0.143516311211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0788
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.4856: real time    3.4860
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6232: real time    3.6588

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5640748E-03  (-0.7369537E-03)
 number of electron     895.9999795 magnetization 
 augmentation part      199.7671444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8304
  2.2434  2.1593  2.1593  1.8819  1.8819  1.3903  1.3903  1.3537  0.9732  0.9732
  0.9480  0.9480  0.9034  0.9034  0.7085  0.7085  0.7328  0.5583  0.5583  0.5762
  0.5762  0.3901  0.3901  0.2796  0.3403  0.3403  0.4528  0.4528  0.4464  0.4464
  0.4700  0.3365  0.3365  0.3430  0.3430  0.4360  0.3924

  free energy =  -0.143520046216E+04  energy without entropy=  -0.143516337571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2824(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0604
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.5118: real time    2.5121
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    2.6389: real time    2.6658

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.2861858E-04  (-0.1044855E-03)
 number of electron     895.9999795 magnetization 
 augmentation part      199.7667394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8304
  2.2400  2.1792  2.1792  1.9745  1.6812  1.6812  1.4761  1.3535  0.9710  0.9710
  0.9238  0.9238  0.9120  0.9120  0.7456  0.7456  0.6984  0.5450  0.5450  0.6158
  0.6158  0.4947  0.4947  0.2667  0.4450  0.4450  0.3753  0.3753  0.3235  0.3235
  0.3240  0.3240  0.4488  0.4488  0.4551  0.3497  0.3826  0.3884

  free energy =  -0.143520049078E+04  energy without entropy=  -0.143516338484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2824(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0809
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.0457: real time    2.0460
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1336: real time    2.1557

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.1003922E-05  (-0.2730855E-04)
 number of electron     895.9999795 magnetization 
 augmentation part      199.7667394 magnetization 

  free energy =  -0.143520048977E+04  energy without entropy=  -0.143516347249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5630: real time    0.5631
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.79128-17025.00358-17140.43272  -305.36480  -329.44249    12.23996
  Hartree  2537.21717  2736.19654  2575.02340  -211.27833  -318.71528   -33.74682
  E(xc)   -3992.76125 -3991.76782 -3993.31915     1.60086     0.23800     4.44851
  Local    2383.18931  1997.10423  2282.32750   511.55560   646.85653     6.33824
  n-local -2684.93086 -2684.93086 -2684.93086     0.00000     0.00000     0.00000
  augment  1408.45924  1408.45924  1408.45924     0.00000     0.00000     0.00000
  Kinetic 10511.87446 10512.47367 10500.88473     1.47690    -2.20356    18.82969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.37470   -23.10007   -27.61934    -2.00975    -3.26681     8.10959
  in kB     -15.89405   -16.40933   -19.61962    -1.42765    -2.32060     5.76072
  external pressure =      -17.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.32 kB
  Total+kin.    -2.707       2.500       4.165      -3.335      -2.180       6.397


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.20048977 eV

  energy  without entropy=    -1435.16347249  energy(sigma->0) =    -1435.18815068
 
 d Force =-0.2104833E+00[-0.359E+00,-0.624E-01]  d Energy =-0.2103614E+00-0.122E-03
 d Force =-0.8927875E+01[-0.114E+02,-0.648E+01]  d Ewald  =-0.8928686E+01 0.810E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.200490  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.801802 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5296: real time    0.5897
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4641.05       4564.41

    ORTHCH:  cpu time    0.2561: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   18.0596: real time   18.4740


--------------------------------------- Iteration   2825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0805
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7767: real time    3.7771
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9020: real time    3.9466

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2355381E+00  (-0.6525032E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7860894 magnetization 

  free energy =  -0.143496495272E+04  energy without entropy=  -0.143492796701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0648
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    3.6115: real time    3.6117
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7492: real time    3.7732

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1132137E-01  (-0.1195876E-01)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7863883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8349
  2.3069  2.1403  1.9664  1.9664  1.5743  1.5743  1.4708  1.0946  1.0946  0.9500
  0.9500  0.8980  0.8980  0.6994  0.6994  0.5233  0.5233  0.6800  0.6800  0.5869
  0.4538  0.4538  0.5366  0.2816  0.3294  0.3294  0.3234  0.3234  0.4463  0.4463
  0.3988  0.3988  0.4359  0.4031  0.3853

  free energy =  -0.143497627409E+04  energy without entropy=  -0.143493936079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0773
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    3.4319: real time    3.4322
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5595: real time    3.6041

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5090475E-03  (-0.6416864E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7871518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8312
  2.3055  2.1378  1.9142  1.8887  1.8887  1.4453  1.4453  1.1524  1.1524  0.9423
  0.9423  0.8751  0.8751  0.6903  0.6903  0.7063  0.6348  0.6348  0.4907  0.4907
  0.6090  0.5810  0.4063  0.4063  0.2809  0.3525  0.3525  0.3246  0.3246  0.4390
  0.4390  0.4345  0.4345  0.4089  0.4089  0.4181

  free energy =  -0.143497678314E+04  energy without entropy=  -0.143493953718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2825(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4468: real time    2.4471
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5174: real time    2.5372

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4617513E-04  (-0.8174118E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7871518 magnetization 

  free energy =  -0.143497682931E+04  energy without entropy=  -0.143493961124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17207.77973-17012.91910-17144.69761  -305.36954  -309.40567    13.51881
  Hartree  2539.74035  2742.31510  2575.85830  -210.76786  -306.38348   -32.96902
  E(xc)   -3993.03856 -3992.15579 -3993.41978     1.60191     0.28270     4.45030
  Local    2379.79482  1980.98798  2286.63736   511.27007   615.02372     3.94743
  n-local -2686.79324 -2686.79324 -2686.79324     0.00000     0.00000     0.00000
  augment  1408.32280  1408.32280  1408.32280     0.00000     0.00000     0.00000
  Kinetic 10513.79867 10513.17093 10502.84956     0.78438    -2.46950    18.84961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.58636   -22.70280   -26.87409    -2.48104    -2.95223     7.79712
  in kB     -15.33405   -16.12712   -19.09023    -1.76243    -2.09714     5.53875
  external pressure =      -16.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.77 kB
  Total+kin.    -2.225       3.211       4.332      -3.849      -1.984       6.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97682931 eV

  energy  without entropy=    -1434.93961124  energy(sigma->0) =    -1434.96442329
 
 d Force =-0.2235902E+00[-0.369E+00,-0.778E-01]  d Energy =-0.2236605E+00 0.702E-04
 d Force =-0.9829984E+01[-0.123E+02,-0.740E+01]  d Ewald  =-0.9830787E+01 0.803E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.976829  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.578142 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5243: real time    0.5779
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4640.62       4570.73

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6563: real time   15.9183


--------------------------------------- Iteration   2826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0622
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.8014: real time    3.8019
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9314: real time    3.9569

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2403460E+00  (-0.5567063E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8028410 magnetization 

  free energy =  -0.143473643718E+04  energy without entropy=  -0.143469912643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0598
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5780: real time    3.5784
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7128: real time    3.7344

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1028700E-01  (-0.1097440E-01)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8031075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8320
  2.3050  2.1495  1.9743  1.9743  1.8987  1.4598  1.4598  1.2377  1.2377  0.9797
  0.9797  0.9604  0.8450  0.8450  0.6462  0.6462  0.7229  0.7229  0.7048  0.5523
  0.5523  0.2431  0.5783  0.2907  0.3597  0.3597  0.4420  0.4420  0.3176  0.3730
  0.3730  0.4387  0.4387  0.4585  0.4585  0.3480  0.4000  0.4416

  free energy =  -0.143474672418E+04  energy without entropy=  -0.143470917439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0598
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.3681: real time    3.3685
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4981: real time    3.5243

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3986234E-03  (-0.5633008E-03)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8036289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.2815  2.1982  2.0016  2.0016  1.8540  1.4956  1.4956  1.1585  1.1585  0.9791
  0.9791  1.0182  0.8341  0.8341  0.6514  0.6514  0.7282  0.7282  0.7294  0.4662
  0.4662  0.5072  0.5072  0.2496  0.4542  0.4542  0.3355  0.3355  0.2951  0.5055
  0.4661  0.4661  0.4664  0.4664  0.3873  0.3873  0.3480  0.3480  0.3862

  free energy =  -0.143474712280E+04  energy without entropy=  -0.143470986826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2826(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0654
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3339: real time    2.3341
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4072: real time    2.4277

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3878087E-04  (-0.5820213E-04)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8036289 magnetization 

  free energy =  -0.143474716158E+04  energy without entropy=  -0.143470986887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0566
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0083
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.42555-17000.22839-17149.15398  -304.16242  -288.33167    14.38833
  Hartree  2542.78761  2748.52571  2576.82822  -209.75043  -293.19233   -32.54412
  E(xc)   -3993.29291 -3992.52649 -3993.47082     1.60239     0.32698     4.42334
  Local    2375.44534  1964.22791  2290.83073   509.28534   581.25516     2.49201
  n-local -2688.50535 -2688.50535 -2688.50535     0.00000     0.00000     0.00000
  augment  1408.15899  1408.15899  1408.15899     0.00000     0.00000     0.00000
  Kinetic 10515.66128 10513.73237 10504.80557     0.16282    -2.71803    18.77889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.80207   -22.24672   -26.13811    -2.86230    -2.65989     7.53845
  in kB     -14.77692   -15.80314   -18.56742    -2.03326    -1.88947     5.35500
  external pressure =      -16.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      2.24 kB
  Total+kin.    -1.727       3.988       4.456      -4.300      -1.806       6.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.74716158 eV

  energy  without entropy=    -1434.70986887  energy(sigma->0) =    -1434.73473068
 
 d Force =-0.2291186E+00[-0.374E+00,-0.842E-01]  d Energy =-0.2296677E+00 0.549E-03
 d Force =-0.1058820E+02[-0.130E+02,-0.818E+01]  d Ewald  =-0.1058892E+02 0.724E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.2286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.747162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.348474 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5325: real time    0.5842
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4639.22       4572.42

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5038: real time   15.8842


--------------------------------------- Iteration   2827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0573
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7767: real time    3.7771
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9210: real time    3.9256

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2390972E+00  (-0.6148527E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.8199761 magnetization 

  free energy =  -0.143450802563E+04  energy without entropy=  -0.143447117260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6063: real time    3.6067
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7451: real time    3.7638

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1011566E-01  (-0.1080395E-01)
 number of electron     896.0000212 magnetization 
 augmentation part      199.8186895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.2284  2.0096  2.0096  1.6579  1.6579  1.4693  1.1314  0.9824  0.9824  1.0112
  1.0112  1.0308  1.0308  0.7828  0.7828  0.5483  0.5483  0.6392  0.5975  0.5975
  0.5392  0.5392  0.5605  0.2646  0.3655  0.3655  0.4346  0.4346  0.3292  0.3292
  0.3928  0.3928  0.3609  0.3609  0.3806  0.4066

  free energy =  -0.143451814130E+04  energy without entropy=  -0.143448159447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0575: real time    0.0771
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4569: real time    3.4574
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6101: real time    3.6308

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4491524E-03  (-0.6163359E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.8184428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.2571  2.0308  2.0308  1.6424  1.6424  1.5194  0.9969  0.9969  1.1287  1.1287
  1.0364  1.0364  1.0704  0.7961  0.7961  0.5393  0.5393  0.6371  0.6371  0.6488
  0.6488  0.5193  0.5024  0.5024  0.2659  0.3577  0.3577  0.4131  0.4131  0.3020
  0.4026  0.4026  0.3643  0.3643  0.3478  0.3802  0.3889

  free energy =  -0.143451859045E+04  energy without entropy=  -0.143448205443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2827(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0667
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2871: real time    2.2873
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3643: real time    2.3810

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3799944E-04  (-0.6905311E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.8184428 magnetization 

  free energy =  -0.143451862845E+04  energy without entropy=  -0.143448212862E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5648: real time    0.5657
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.82047-16987.20592-17153.59302  -301.66749  -266.51714    14.83792
  Hartree  2546.10689  2755.00605  2578.13680  -208.04470  -279.64355   -32.19009
  E(xc)   -3993.52307 -3992.86821 -3993.47428     1.60195     0.37320     4.36375
  Local    2370.51422  1946.91368  2294.57025   505.34816   546.36208     1.69815
  n-local -2689.97751 -2689.97751 -2689.97751     0.00000     0.00000     0.00000
  augment  1407.98329  1407.98329  1407.98329     0.00000     0.00000     0.00000
  Kinetic 10517.39491 10514.07643 10506.71095    -0.39175    -2.95631    18.60947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.95322   -21.70365   -25.27498    -3.15384    -2.38172     7.31920
  in kB     -14.17393   -15.41737   -17.95429    -2.24035    -1.69188     5.19925
  external pressure =      -15.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      2.77 kB
  Total+kin.    -1.164       4.842       4.639      -4.685      -1.639       6.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.51862845 eV

  energy  without entropy=    -1434.48212862  energy(sigma->0) =    -1434.50646184
 
 d Force =-0.2278993E+00[-0.371E+00,-0.846E-01]  d Energy =-0.2285331E+00 0.634E-03
 d Force =-0.1118782E+02[-0.136E+02,-0.880E+01]  d Ewald  =-0.1118849E+02 0.671E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1567


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.518628  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.119941 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5407: real time    0.8778
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4639.92       4572.00

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5939: real time   16.1137


--------------------------------------- Iteration   2828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0613
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7455: real time    3.7459
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8745: real time    3.8988

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2301177E+00  (-0.6238596E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.8296453 magnetization 

  free energy =  -0.143428847273E+04  energy without entropy=  -0.143425372947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0598
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5948: real time    3.5952
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7259: real time    3.7531

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9297023E-02  (-0.9971502E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.8294686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.2876  2.0579  2.0579  1.7221  1.7221  1.5677  1.1057  1.1057  1.1698  1.1698
  1.0112  1.0112  0.9091  0.8038  0.8038  0.6338  0.6338  0.6471  0.6471  0.6677
  0.6158  0.5210  0.5210  0.5319  0.4595  0.4595  0.2591  0.3590  0.3590  0.3025
  0.3878  0.3878  0.4129  0.4129  0.3809  0.3809  0.3688  0.3688  0.3881

  free energy =  -0.143429776975E+04  energy without entropy=  -0.143426299001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4330: real time    3.4334
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5718: real time    3.5943

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4463461E-03  (-0.5691919E-03)
 number of electron     896.0000112 magnetization 
 augmentation part      199.8300263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2193  2.0791  2.0791  1.5511  1.5511  1.1792  1.1792  1.0260  1.0260  0.9112
  0.9112  0.6992  0.6992  0.8847  0.8847  0.5550  0.5550  0.6987  0.5364  0.5364
  0.5480  0.4439  0.4439  0.4964  0.4964  0.3323  0.3323  0.2576  0.3916  0.3916
  0.3295  0.3295  0.4135  0.3689  0.3689

  free energy =  -0.143429821610E+04  energy without entropy=  -0.143426337648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2828(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0577
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    2.2818: real time    2.2821
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.3673

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4646521E-04  (-0.7026836E-04)
 number of electron     896.0000112 magnetization 
 augmentation part      199.8300263 magnetization 

  free energy =  -0.143429826256E+04  energy without entropy=  -0.143426349801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5652: real time    0.5652
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0638: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.04624-16974.14677-17157.80554  -297.84091  -244.28681    14.85719
  Hartree  2549.50093  2761.51670  2580.17896  -205.83183  -265.56114   -32.01345
  E(xc)   -3993.71696 -3993.16838 -3993.42394     1.59769     0.42426     4.26893
  Local    2365.28928  1929.53148  2297.21257   499.59327   510.42981     1.69749
  n-local -2691.18891 -2691.18891 -2691.18891     0.00000     0.00000     0.00000
  augment  1407.81218  1407.81218  1407.81218     0.00000     0.00000     0.00000
  Kinetic 10518.94465 10514.18519 10508.49795    -0.88108    -3.17578    18.37538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.03655   -21.08999   -24.34821    -3.36287    -2.16967     7.18554
  in kB     -13.52277   -14.98144   -17.29595    -2.38884    -1.54124     5.10431
  external pressure =      -15.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.36 kB
  Total+kin.    -0.531       5.755       4.843      -5.006      -1.521       6.070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.29826256 eV

  energy  without entropy=    -1434.26349801  energy(sigma->0) =    -1434.28667438
 
 d Force =-0.2199175E+00[-0.362E+00,-0.779E-01]  d Energy =-0.2203659E+00 0.448E-03
 d Force =-0.1162023E+02[-0.140E+02,-0.926E+01]  d Ewald  =-0.1162085E+02 0.615E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.298263  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.899575 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5233: real time    0.5763
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4637.39       4573.83

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4495: real time   15.6966


--------------------------------------- Iteration   2829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0674
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7595: real time    3.7600
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8885: real time    3.9195

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2169054E+00  (-0.7403855E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.8381561 magnetization 

  free energy =  -0.143408131071E+04  energy without entropy=  -0.143404881437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0607
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6029: real time    3.6033
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7430: real time    3.7609

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1017406E-01  (-0.1083879E-01)
 number of electron     896.0000005 magnetization 
 augmentation part      199.8369513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1933  2.0467  2.0467  1.5440  1.5440  1.2758  1.2758  1.1626  1.1626  0.7799
  0.7799  0.9022  0.9022  0.9478  0.9478  0.5764  0.5764  0.7246  0.4417  0.4417
  0.5340  0.5340  0.5641  0.5641  0.4992  0.2865  0.3082  0.3082  0.3753  0.3753
  0.3432  0.3613  0.3613  0.4273  0.4273  0.4064  0.4064

  free energy =  -0.143409148477E+04  energy without entropy=  -0.143405897487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0845
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.5161: real time    3.5165
       DOS:  cpu time    0.0020: real time    1.4455
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6436: real time    5.1380

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4554278E-03  (-0.6100817E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.8368802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1915  2.0366  2.0366  1.6140  1.5299  1.2885  1.2885  1.1670  1.1670  0.9243
  0.9243  0.9562  0.9562  0.7633  0.7633  0.6172  0.6172  0.7304  0.5975  0.5975
  0.5213  0.5213  0.4279  0.4279  0.5183  0.2628  0.4593  0.4593  0.3898  0.3898
  0.3613  0.3613  0.3322  0.3322  0.3496  0.3881  0.3881  0.3967

  free energy =  -0.143409194020E+04  energy without entropy=  -0.143405962526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2829(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0932
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.1934: real time    2.1938
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2707: real time    2.3140

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4940854E-04  (-0.6629107E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.8368802 magnetization 

  free energy =  -0.143409198961E+04  energy without entropy=  -0.143405964382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5592: real time    0.5593
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.17334-16961.35886-17161.58415  -292.67473  -221.98075    14.43646
  Hartree  2552.83688  2767.48252  2582.42739  -202.93399  -251.09525   -32.40427
  E(xc)   -3993.87489 -3993.42340 -3993.32922     1.58254     0.48349     4.13684
  Local    2359.79990  1912.74627  2298.95099   491.85096   473.96341     2.89602
  n-local -2692.14332 -2692.14332 -2692.14332     0.00000     0.00000     0.00000
  augment  1407.62642  1407.62642  1407.62642     0.00000     0.00000     0.00000
  Kinetic 10520.27751 10514.03395 10510.16830    -1.29520    -3.38614    18.08842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.28232   -20.66790   -23.51506    -3.47042    -2.01523     7.15346
  in kB     -12.98700   -14.68161   -16.70412    -2.46524    -1.43154     5.08152
  external pressure =      -14.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.83 kB
  Total+kin.     0.007       6.531       4.965      -5.246      -1.446       6.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09198961 eV

  energy  without entropy=    -1434.05964382  energy(sigma->0) =    -1434.08120768
 
 d Force =-0.2058695E+00[-0.347E+00,-0.651E-01]  d Energy =-0.2062730E+00 0.403E-03
 d Force =-0.1188148E+02[-0.142E+02,-0.954E+01]  d Ewald  =-0.1188207E+02 0.595E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1577


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.091990  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.693302 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5331: real time    0.6989
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4636.41       4575.94

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4889: real time   17.3804


--------------------------------------- Iteration   2830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0935
    SETDIJ:  cpu time    0.0244: real time    0.0249
     EDDAV:  cpu time    3.7083: real time    3.7088
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8360: real time    3.8940

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1971705E+00  (-0.7042363E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8405828 magnetization 

  free energy =  -0.143389476967E+04  energy without entropy=  -0.143386524042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0596
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5992: real time    3.5996
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7380: real time    3.7557

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9743815E-02  (-0.1051232E-01)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8409610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.2062  1.9038  1.9038  1.5261  1.5261  1.2854  1.2854  1.0923  1.0923  0.9268
  0.9268  0.8567  0.8567  0.6742  0.6742  0.8079  0.5842  0.5842  0.2244  0.4657
  0.4657  0.5326  0.5326  0.2918  0.3370  0.3370  0.3991  0.3991  0.3876  0.3876
  0.4901  0.4485  0.4485  0.4521  0.4035

  free energy =  -0.143390451349E+04  energy without entropy=  -0.143387521612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0756
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4333: real time    3.4337
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5724: real time    3.6044

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4373816E-03  (-0.5822966E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8404816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2362  1.8959  1.8959  1.4896  1.4896  1.3477  1.3477  1.1738  1.1738  0.8951
  0.8951  0.8730  0.8730  0.7281  0.7281  0.8093  0.5772  0.5772  0.4756  0.4756
  0.5482  0.5482  0.2410  0.3052  0.3052  0.4340  0.4340  0.3967  0.3967  0.3478
  0.3478  0.4934  0.3817  0.4355  0.4355  0.4078

  free energy =  -0.143390495087E+04  energy without entropy=  -0.143387562520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2830(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0636
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2473: real time    2.2476
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3092: real time    2.3389

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3974459E-04  (-0.6382049E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8404816 magnetization 

  free energy =  -0.143390499061E+04  energy without entropy=  -0.143387567469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5588: real time    0.5589
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0389: real time    0.0391
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.25795-16949.15591-17164.73236  -286.19970  -199.93900    13.56392
  Hartree  2556.43642  2772.97464  2585.17282  -199.50687  -236.80718   -32.92300
  E(xc)   -3994.00314 -3993.62586 -3993.19363     1.55683     0.54885     3.96608
  Local    2353.80994  1896.85765  2299.41364   482.33642   437.85521     4.85025
  n-local -2692.80557 -2692.80557 -2692.80557     0.00000     0.00000     0.00000
  augment  1407.42377  1407.42377  1407.42377     0.00000     0.00000     0.00000
  Kinetic 10521.44420 10513.60941 10511.66419    -1.65756    -3.59195    17.75843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.58382   -20.35335   -22.68862    -3.47088    -1.93408     7.21568
  in kB     -12.49081   -14.45817   -16.11705    -2.46557    -1.37389     5.12572
  external pressure =      -14.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.27 kB
  Total+kin.     0.528       7.220       5.073      -5.397      -1.425       6.057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.90499061 eV

  energy  without entropy=    -1433.87567469  energy(sigma->0) =    -1433.89521864
 
 d Force =-0.1865553E+00[-0.326E+00,-0.468E-01]  d Energy =-0.1869990E+00 0.444E-03
 d Force =-0.1196931E+02[-0.143E+02,-0.966E+01]  d Ewald  =-0.1196992E+02 0.612E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1343


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.904991  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.506303 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5258: real time    0.6511
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4633.17       4573.69

    ORTHCH:  cpu time    0.2550: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3901: real time   15.8188


--------------------------------------- Iteration   2831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0619
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7476: real time    3.7480
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.9020

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1727804E+00  (-0.6362491E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8408356 magnetization 

  free energy =  -0.143373217043E+04  energy without entropy=  -0.143370600418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0649
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5797: real time    3.5801
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7170: real time    3.7418

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8929365E-02  (-0.9585237E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8424130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2978  1.9089  1.9089  1.5841  1.5841  1.6115  1.2429  1.2429  0.9520  0.9520
  0.9274  0.9274  0.8644  0.8644  0.7015  0.7015  0.7216  0.5815  0.5815  0.4958
  0.4958  0.5983  0.2354  0.4773  0.4773  0.2873  0.2873  0.4907  0.4907  0.5043
  0.4367  0.4367  0.3744  0.3744  0.3613  0.3774  0.3774  0.4243

  free energy =  -0.143374109979E+04  energy without entropy=  -0.143371481061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4375: real time    3.4380
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5664: real time    3.5965

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4364677E-03  (-0.5515124E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8416515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.3000  1.9426  1.9426  1.6214  1.6214  1.5674  1.3277  1.1157  1.1157  1.0193
  1.0193  0.8552  0.8552  0.7075  0.7075  0.8145  0.6301  0.6301  0.7218  0.5628
  0.5628  0.5950  0.4727  0.4727  0.2451  0.2451  0.4108  0.4108  0.3333  0.3333
  0.3139  0.4459  0.4459  0.4786  0.3755  0.3755  0.3595  0.4258  0.4012

  free energy =  -0.143374153626E+04  energy without entropy=  -0.143371529774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2831(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0642
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1922: real time    2.1924
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2556: real time    2.2844

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3826556E-04  (-0.6191902E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.8416515 magnetization 

  free energy =  -0.143374157452E+04  energy without entropy=  -0.143371521874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.34259-16937.84989-17167.06738  -278.48747  -178.49279    12.22624
  Hartree  2560.13609  2778.28799  2588.47209  -195.50521  -222.81678   -34.02785
  E(xc)   -3994.09778 -3993.76461 -3993.01831     1.51564     0.62712     3.75625
  Local    2347.62330  1881.94249  2298.48841   471.05370   402.61715     8.01925
  n-local -2693.25226 -2693.25226 -2693.25226     0.00000     0.00000     0.00000
  augment  1407.21602  1407.21602  1407.21602     0.00000     0.00000     0.00000
  Kinetic 10522.45745 10512.91432 10512.95258    -1.97041    -3.81388    17.40766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.89124   -20.13740   -21.84032    -3.39375    -1.87917     7.38155
  in kB     -11.99883   -14.30477   -15.51445    -2.41078    -1.33488     5.24355
  external pressure =      -13.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.70 kB
  Total+kin.     1.067       7.822       5.197      -5.477      -1.425       6.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.74157452 eV

  energy  without entropy=    -1433.71521874  energy(sigma->0) =    -1433.73278926
 
 d Force =-0.1627788E+00[-0.302E+00,-0.240E-01]  d Energy =-0.1634161E+00 0.637E-03
 d Force =-0.1188544E+02[-0.142E+02,-0.960E+01]  d Ewald  =-0.1188611E+02 0.677E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.741575  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.342887 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5276: real time    0.6322
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4631.91       4574.11

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.3569: real time   15.6340


--------------------------------------- Iteration   2832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0802
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7390: real time    3.7395
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.9112

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1446404E+00  (-0.5497619E-02)
 number of electron     895.9999837 magnetization 
 augmentation part      199.8400865 magnetization 

  free energy =  -0.143359689582E+04  energy without entropy=  -0.143357316249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0770
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5952: real time    3.5957
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7403: real time    3.7682

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8063896E-02  (-0.8860447E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.8392576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.3154  1.8927  1.8927  1.9518  1.5008  1.5008  1.2077  1.2077  1.1434  1.1434
  0.7788  0.7788  0.8898  0.8898  0.6946  0.6946  0.5185  0.5185  0.2602  0.2602
  0.4933  0.4933  0.4288  0.4288  0.3922  0.3922  0.3100  0.3100  0.5317  0.5036
  0.4626  0.4626  0.3909  0.3909  0.3816  0.4107

  free energy =  -0.143360495972E+04  energy without entropy=  -0.143358152441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0581
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4028: real time    3.4034
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5335: real time    3.5578

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3869069E-03  (-0.5061265E-03)
 number of electron     895.9999836 magnetization 
 augmentation part      199.8390660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.3176  1.9083  1.9083  1.8820  1.5587  1.5587  1.1712  1.1712  1.1410  1.1410
  0.8451  0.8451  0.9051  0.9051  0.7242  0.7242  0.6156  0.5279  0.5279  0.2584
  0.2584  0.5060  0.5060  0.4319  0.4319  0.3910  0.3910  0.4998  0.4309  0.4309
  0.3244  0.3244  0.4265  0.4265  0.3579  0.3824  0.3824

  free energy =  -0.143360534663E+04  energy without entropy=  -0.143358191485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2832(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0757
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1970: real time    2.1973
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2725: real time    2.3017

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3265153E-04  (-0.5487434E-04)
 number of electron     895.9999836 magnetization 
 augmentation part      199.8390660 magnetization 

  free energy =  -0.143360537928E+04  energy without entropy=  -0.143358192223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5540: real time    0.5541
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0630: real time    0.0655
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.45715-16927.74121-17168.42745  -269.64933  -157.95233    10.40646
  Hartree  2563.71172  2782.45484  2592.23852  -191.19944  -208.95902   -35.41828
  E(xc)   -3994.15115 -3993.83465 -3992.80700     1.46028     0.71666     3.50824
  Local    2341.37107  1869.10863  2295.96144   458.37788   368.33435    12.11127
  n-local -2693.46277 -2693.46277 -2693.46277     0.00000     0.00000     0.00000
  augment  1407.03146  1407.03146  1407.03146     0.00000     0.00000     0.00000
  Kinetic 10523.33027 10511.93907 10514.00798    -2.24729    -4.04989    17.05310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.25804   -20.13611   -21.08930    -3.25790    -1.91023     7.66078
  in kB     -11.54903   -14.30385   -14.98096    -2.31428    -1.35695     5.44190
  external pressure =      -13.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.03 kB
  Total+kin.     1.584       8.244       5.261      -5.497      -1.489       6.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60537928 eV

  energy  without entropy=    -1433.58192223  energy(sigma->0) =    -1433.59756026
 
 d Force =-0.1355769E+00[-0.274E+00, 0.273E-02]  d Energy =-0.1361952E+00 0.618E-03
 d Force =-0.1163368E+02[-0.139E+02,-0.937E+01]  d Ewald  =-0.1163444E+02 0.760E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.605379  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.206692 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5205: real time    0.5921
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4627.27       4579.88

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3456: real time   15.6132


--------------------------------------- Iteration   2833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0918
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7277: real time    3.7281
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8570: real time    3.9119

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1134101E+00  (-0.4437725E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8348777 magnetization 

  free energy =  -0.143349193650E+04  energy without entropy=  -0.143347124510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0587
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5896: real time    3.5899
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7209: real time    3.7451

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7131001E-02  (-0.7821327E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8367026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.3160  1.8849  1.8849  1.8313  1.7114  1.3828  1.3828  1.2467  1.2467  1.0493
  1.0493  0.9990  0.9111  0.9111  0.7109  0.7109  0.7442  0.7442  0.5231  0.5231
  0.2507  0.2507  0.3903  0.3903  0.4535  0.4535  0.3147  0.3147  0.3474  0.3474
  0.5103  0.5103  0.5148  0.4358  0.4358  0.3764  0.4227  0.4227  0.4333

  free energy =  -0.143349906750E+04  energy without entropy=  -0.143347817432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0878
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4094: real time    3.4098
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0603: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5589: real time    3.5943

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3014873E-03  (-0.4308719E-03)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8352548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.2415  1.9996  1.8275  1.8275  1.5571  1.2662  1.2154  1.1404  1.1404  1.0346
  1.0346  0.7875  0.7875  0.7747  0.7747  0.5407  0.5407  0.5578  0.5578  0.2424
  0.2424  0.3885  0.3885  0.4859  0.4859  0.5295  0.3957  0.3957  0.4427  0.4427
  0.3253  0.3739  0.3739  0.3980  0.3597

  free energy =  -0.143349936898E+04  energy without entropy=  -0.143347859440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2833(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0700
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    2.1858: real time    2.1860
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2588: real time    2.2831

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1993541E-04  (-0.5098203E-04)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8352548 magnetization 

  free energy =  -0.143349938892E+04  energy without entropy=  -0.143347855461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5608: real time    0.5608
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.62064-16919.10973-17168.67751  -259.83582  -138.60035     8.08215
  Hartree  2566.86995  2786.15382  2596.89608  -186.38929  -195.80318   -37.56553
  E(xc)   -3994.16336 -3993.82958 -3992.55897     1.38653     0.82237     3.22175
  Local    2335.47547  1858.05229  2291.43300   444.24788   335.97554    17.58683
  n-local -2693.48615 -2693.48615 -2693.48615     0.00000     0.00000     0.00000
  augment  1406.87744  1406.87744  1406.87744     0.00000     0.00000     0.00000
  Kinetic 10524.05795 10510.69920 10514.79448    -2.47580    -4.33251    16.68496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.62081   -20.27418   -20.35310    -3.06650    -1.93813     8.01016
  in kB     -11.09637   -14.40193   -14.45799    -2.17832    -1.37677     5.69008
  external pressure =      -13.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.33 kB
  Total+kin.     2.123       8.533       5.330      -5.454      -1.555       6.317


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.49938892 eV

  energy  without entropy=    -1433.47855461  energy(sigma->0) =    -1433.49244415
 
 d Force =-0.1057404E+00[-0.243E+00, 0.320E-01]  d Energy =-0.1059904E+00 0.250E-03
 d Force =-0.1121712E+02[-0.135E+02,-0.898E+01]  d Ewald  =-0.1121803E+02 0.903E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.499389  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.100701 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5326: real time    0.5904
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4624.45       4581.56

    ORTHCH:  cpu time    0.2540: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3506: real time   15.6275


--------------------------------------- Iteration   2834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0840
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7013: real time    3.7017
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8297: real time    3.8777

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8040779E-01  (-0.4289457E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8303847 magnetization 

  free energy =  -0.143341896119E+04  energy without entropy=  -0.143340104170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0602
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5977: real time    3.5982
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7397: real time    3.7568

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6561718E-02  (-0.7254212E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8281740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.2753  2.0258  2.0258  1.7828  1.7828  1.2812  1.2812  1.2983  1.0520  1.0520
  0.9545  0.9545  0.7540  0.7540  0.7360  0.7360  0.5907  0.5907  0.2362  0.2362
  0.5220  0.5220  0.3981  0.3981  0.5487  0.5257  0.4714  0.4714  0.4013  0.4013
  0.4580  0.3206  0.3537  0.3537  0.3936  0.3936  0.3862

  free energy =  -0.143342552291E+04  energy without entropy=  -0.143340801968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0756
    SETDIJ:  cpu time    0.0243: real time    0.0248
     EDDAV:  cpu time    3.4943: real time    3.4972
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6255: real time    3.6687

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2618943E-03  (-0.4425245E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8285382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2813  2.0198  2.0198  1.9333  1.7805  1.3559  1.3559  1.2906  1.0988  1.0988
  0.9147  0.9147  0.7598  0.7598  0.7656  0.7656  0.6007  0.6007  0.5310  0.5310
  0.2365  0.2365  0.3931  0.3931  0.5621  0.4386  0.4386  0.4757  0.4757  0.3982
  0.3982  0.4537  0.4537  0.3083  0.3684  0.3684  0.3387  0.3709

  free energy =  -0.143342578480E+04  energy without entropy=  -0.143340787759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2834(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0717
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1460: real time    2.1462
       DOS:  cpu time    0.0019: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    2.2095: real time    2.2510

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1283055E-04  (-0.5135816E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8285382 magnetization 

  free energy =  -0.143342579763E+04  energy without entropy=  -0.143340803451E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0635: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.84707-16912.20775-17167.71048  -249.23282  -120.68709     5.22281
  Hartree  2570.25727  2788.54937  2601.68255  -181.21332  -183.37160   -40.00076
  E(xc)   -3994.15812 -3993.77355 -3992.30665     1.29794     0.94132     2.89991
  Local    2329.11707  1849.68509  2285.42310   428.96753   305.77781    23.96352
  n-local -2693.29120 -2693.29120 -2693.29120     0.00000     0.00000     0.00000
  augment  1406.69195  1406.69195  1406.69195     0.00000     0.00000     0.00000
  Kinetic 10524.62318 10509.22700 10515.30805    -2.67378    -4.64679    16.31378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.23840   -20.75057   -19.83416    -2.85445    -1.98635     8.39925
  in kB     -10.82473   -14.74033   -14.08936    -2.02769    -1.41102     5.96648
  external pressure =      -13.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.44 kB
  Total+kin.     2.499       8.540       5.271      -5.373      -1.640       6.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.42579763 eV

  energy  without entropy=    -1433.40803451  energy(sigma->0) =    -1433.41987659
 
 d Force =-0.7337053E-01[-0.210E+00, 0.635E-01]  d Energy =-0.7359129E-01 0.221E-03
 d Force =-0.1064088E+02[-0.128E+02,-0.843E+01]  d Ewald  =-0.1064195E+02 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.425798  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.027110 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5363: real time    0.6432
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4622.62       4581.98

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3641: real time   15.7178


--------------------------------------- Iteration   2835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0639
    SETDIJ:  cpu time    0.0241: real time    0.0247
     EDDAV:  cpu time    3.7475: real time    3.7480
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8758: real time    3.9036

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4666362E-01  (-0.5217654E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.8174972 magnetization 

  free energy =  -0.143337912119E+04  energy without entropy=  -0.143336506097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0740
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5788: real time    3.5806
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7220: real time    3.7515

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6942955E-02  (-0.7614396E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.8184011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.1749  2.1749  1.9268  1.9268  1.5919  1.5919  1.1238  1.1238  1.1610  0.8915
  0.8915  0.7579  0.7579  0.6823  0.6823  0.6989  0.6989  0.5221  0.5221  0.4293
  0.4293  0.5240  0.5240  0.2952  0.2952  0.2579  0.4995  0.3745  0.3745  0.3160
  0.3779  0.3779  0.4343  0.3951  0.3523

  free energy =  -0.143338606414E+04  energy without entropy=  -0.143337189217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0818
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4316: real time    3.4321
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5739: real time    3.6103

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3174075E-03  (-0.4464808E-03)
 number of electron     895.9999851 magnetization 
 augmentation part      199.8185147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.1802  2.1802  1.9898  1.9898  1.5118  1.5118  1.2652  1.0934  1.0934  0.8753
  0.8753  0.7766  0.7766  0.8791  0.8791  0.6948  0.6948  0.5145  0.5145  0.4335
  0.4335  0.5111  0.5111  0.2583  0.2933  0.2933  0.3908  0.3908  0.3671  0.3671
  0.4792  0.4601  0.3188  0.3879  0.3879  0.3575

  free energy =  -0.143338638155E+04  energy without entropy=  -0.143337220772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2835(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0615
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1336: real time    2.1342
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2044: real time    2.2229

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2278570E-04  (-0.4876638E-04)
 number of electron     895.9999851 magnetization 
 augmentation part      199.8185147 magnetization 

  free energy =  -0.143338640433E+04  energy without entropy=  -0.143337220505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.14485-16907.24958-17165.45624  -238.05304  -104.42625     1.79294
  Hartree  2573.21842  2790.35638  2607.38673  -175.82218  -171.52851   -42.87620
  E(xc)   -3994.11567 -3993.65701 -3992.04613     1.19490     1.07405     2.54770
  Local    2323.13389  1843.63056  2277.18882   412.87034   277.79590    31.41568
  n-local -2692.97824 -2692.97824 -2692.97824     0.00000     0.00000     0.00000
  augment  1406.53566  1406.53566  1406.53566     0.00000     0.00000     0.00000
  Kinetic 10524.99445 10507.62592 10515.56516    -2.81420    -4.98895    15.90808
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.98781   -21.36777   -19.43573    -2.62418    -2.07376     8.78819
  in kB     -10.64672   -15.17877   -13.80633    -1.86411    -1.47311     6.24276
  external pressure =      -13.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.45 kB
  Total+kin.     2.796       8.401       5.160      -5.253      -1.757       6.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.38640433 eV

  energy  without entropy=    -1433.37220505  energy(sigma->0) =    -1433.38167124
 
 d Force =-0.3882358E-01[-0.175E+00, 0.973E-01]  d Energy =-0.3939330E-01 0.570E-03
 d Force =-0.9913538E+01[-0.121E+02,-0.773E+01]  d Ewald  =-0.9914732E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.386404  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.987717 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5231: real time    0.5798
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36838.55 KBytes
  max/ min on nodes  :       4621.22       4581.00

    ORTHCH:  cpu time    0.2546: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.3084: real time   15.5518


--------------------------------------- Iteration   2836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0737
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7249: real time    3.7254
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8562: real time    3.8945

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1186010E-01  (-0.5500389E-02)
 number of electron     895.9999807 magnetization 
 augmentation part      199.8096026 magnetization 

  free energy =  -0.143337452145E+04  energy without entropy=  -0.143336441815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0748
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5635: real time    3.5649
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7001: real time    3.7344

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7454681E-02  (-0.8079160E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.8092516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.2337  2.2337  1.9938  1.9938  1.5136  1.5136  1.4831  1.3655  1.0661  1.0661
  0.7674  0.7674  0.8626  0.8195  0.8195  0.6992  0.6992  0.6331  0.6331  0.5382
  0.5382  0.4281  0.4281  0.2903  0.2903  0.2640  0.3896  0.3896  0.3194  0.4332
  0.4332  0.3742  0.3742  0.4142  0.4142  0.3772  0.4372  0.4859

  free energy =  -0.143338197613E+04  energy without entropy=  -0.143337206370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0689
    SETDIJ:  cpu time    0.0249: real time    0.0265
     EDDAV:  cpu time    3.4819: real time    3.4824
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0077: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.6205: real time    3.6499

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3409871E-03  (-0.4819124E-03)
 number of electron     895.9999806 magnetization 
 augmentation part      199.8081271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.2117  2.2117  1.9917  1.9917  1.6155  1.5101  1.5101  1.3944  1.0415  1.0415
  0.8093  0.8093  0.8813  0.8342  0.8342  0.7175  0.7175  0.6557  0.6557  0.4995
  0.4995  0.4371  0.4371  0.2995  0.2995  0.5155  0.5155  0.2696  0.3936  0.3936
  0.3265  0.3574  0.3574  0.3672  0.3672  0.4669  0.4669  0.3991  0.3849

  free energy =  -0.143338231711E+04  energy without entropy=  -0.143337248832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2836(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.1008
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1460: real time    2.1462
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2364: real time    2.2764

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.7762021E-05  (-0.5033151E-04)
 number of electron     895.9999806 magnetization 
 augmentation part      199.8081271 magnetization 

  free energy =  -0.143338232488E+04  energy without entropy=  -0.143337258639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0002
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.52190-16904.40447-17161.87817  -226.52902   -89.99060    -2.25073
  Hartree  2576.24484  2790.77375  2613.26342  -170.14542  -160.81633   -46.63485
  E(xc)   -3994.04100 -3993.48533 -3991.78853     1.08069     1.21901     2.17164
  Local    2317.02712  1840.82219  2267.47711   396.11556   252.84492    40.46695
  n-local -2692.52506 -2692.52506 -2692.52506     0.00000     0.00000     0.00000
  augment  1406.39850  1406.39850  1406.39850     0.00000     0.00000     0.00000
  Kinetic 10525.10815 10505.92337 10515.59860    -2.89425    -5.35667    15.44140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.94085   -22.12853   -19.08562    -2.37244    -2.09967     9.19442
  in kB     -10.61335   -15.71918   -13.55763    -1.68529    -1.49151     6.53133
  external pressure =      -13.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.37 kB
  Total+kin.     2.960       8.108       5.055      -5.090      -1.834       6.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.38232488 eV

  energy  without entropy=    -1433.37258639  energy(sigma->0) =    -1433.37907871
 
 d Force =-0.3337872E-02[-0.139E+00, 0.133E+00]  d Energy =-0.4079458E-02 0.742E-03
 d Force =-0.9044632E+01[-0.112E+02,-0.689E+01]  d Ewald  =-0.9045956E+01 0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.382325  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.983637 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5301: real time    0.6370
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36840.38 KBytes
  max/ min on nodes  :       4621.36       4581.84

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3449: real time   15.6602


--------------------------------------- Iteration   2837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0645
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7126: real time    3.7131
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8414: real time    3.8687

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2453936E-01  (-0.4710372E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7991657 magnetization 

  free energy =  -0.143340685648E+04  energy without entropy=  -0.143340259239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0726
    SETDIJ:  cpu time    0.0251: real time    0.0278
     EDDAV:  cpu time    3.5788: real time    3.5792
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7193: real time    3.7499

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6660928E-02  (-0.7303463E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7975469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2871  2.2871  1.8578  1.7038  1.7038  1.3920  1.3920  0.8144  0.8144  0.9181
  0.9181  0.9063  0.8925  0.8925  0.7830  0.7830  0.7921  0.5566  0.5566  0.5575
  0.3985  0.3985  0.3223  0.3223  0.2525  0.4170  0.4170  0.4377  0.4377  0.4537
  0.3303  0.3303  0.3275  0.3575  0.3575  0.3875

  free energy =  -0.143341351741E+04  energy without entropy=  -0.143340894308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4194: real time    3.4198
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.5526: real time    3.5928

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2919805E-03  (-0.4337087E-03)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7981054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2960  2.2960  1.8574  1.7012  1.7012  1.4370  1.4370  0.8070  0.8070  0.9859
  0.9859  0.9035  0.9035  0.8841  0.8841  0.8072  0.6209  0.6209  0.7035  0.5546
  0.5546  0.4000  0.4000  0.3331  0.3331  0.4374  0.4374  0.4642  0.2667  0.3220
  0.3220  0.3989  0.3989  0.3995  0.3185  0.3496  0.3496

  free energy =  -0.143341380939E+04  energy without entropy=  -0.143340932114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2837(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0749
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1471: real time    2.1473
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2130: real time    2.2352

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2115381E-04  (-0.4816663E-04)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7981054 magnetization 

  free energy =  -0.143341383054E+04  energy without entropy=  -0.143340923554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5705: real time    0.5706
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0666: real time    0.0670
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.98994-16903.79093-17156.97982  -214.90381   -77.51361    -6.95892
  Hartree  2578.93550  2789.89304  2619.64237  -164.52807  -151.20422   -50.76995
  E(xc)   -3993.92078 -3993.25212 -3991.52783     0.96110     1.37568     1.78147
  Local    2311.24125  1841.30214  2255.90972   379.28210   230.97544    50.62996
  n-local -2692.02705 -2692.02705 -2692.02705     0.00000     0.00000     0.00000
  augment  1406.32049  1406.32049  1406.32049     0.00000     0.00000     0.00000
  Kinetic 10525.01454 10504.26778 10515.49584    -2.90792    -5.72772    14.89512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.05746   -22.91813   -18.79775    -2.09660    -2.09443     9.57767
  in kB     -10.69619   -16.28008   -13.35314    -1.48934    -1.48780     6.80358
  external pressure =      -13.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.24 kB
  Total+kin.     3.016       7.740       4.954      -4.884      -1.893       6.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41383054 eV

  energy  without entropy=    -1433.40923554  energy(sigma->0) =    -1433.41229887
 
 d Force = 0.3212410E-01[-0.104E+00, 0.168E+00]  d Energy = 0.3150566E-01 0.618E-03
 d Force =-0.8042729E+01[-0.102E+02,-0.591E+01]  d Ewald  =-0.8044136E+01 0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1411


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.413831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.015143 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5309: real time    0.6081
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4624.03       4585.08

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.2904: real time   15.6145


--------------------------------------- Iteration   2838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0837
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7445: real time    3.7450
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8733: real time    3.9200

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5909683E-01  (-0.5270924E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7890445 magnetization 

  free energy =  -0.143347290622E+04  energy without entropy=  -0.143347375369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0646
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6016: real time    3.6021
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7318: real time    3.7625

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7446370E-02  (-0.8136718E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7867318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.2501  2.2501  1.8635  1.8299  1.8299  1.4315  1.4315  1.1259  1.1259  0.8215
  0.8215  0.9151  0.9151  0.9390  0.9390  0.9347  0.6670  0.6670  0.6305  0.5421
  0.5421  0.4998  0.4998  0.2449  0.3832  0.3832  0.3230  0.3230  0.4341  0.4341
  0.4122  0.4122  0.3469  0.3469  0.3314  0.3393  0.3393  0.4028  0.4028

  free energy =  -0.143348035259E+04  energy without entropy=  -0.143348156371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4371: real time    3.4375
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5772: real time    3.5952

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3289969E-03  (-0.4663078E-03)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7868852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2165  2.1336  2.1336  1.8445  1.4071  1.4071  1.1603  1.1603  1.0233  1.0233
  0.9480  0.9480  0.7587  0.7587  0.6875  0.6875  0.5921  0.5921  0.2284  0.3990
  0.3990  0.3350  0.3350  0.4536  0.4536  0.4175  0.4175  0.3280  0.3280  0.4682
  0.4682  0.3632  0.3632  0.4005  0.4005

  free energy =  -0.143348068159E+04  energy without entropy=  -0.143348207917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2838(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2657: real time    2.2661
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3388: real time    2.3582

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3516704E-04  (-0.6248592E-04)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7868852 magnetization 

  free energy =  -0.143348071676E+04  energy without entropy=  -0.143348209237E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5655: real time    0.5656
    STRESS:  cpu time    0.1996: real time    0.1997
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.56524-16905.47348-17150.80205  -203.42153   -67.09034   -12.38944
  Hartree  2581.53587  2788.03435  2626.52407  -159.03277  -142.84361   -55.74217
  E(xc)   -3993.77302 -3992.98300 -3991.28884     0.84173     1.53981     1.37640
  Local    2305.57706  1844.76217  2242.54284   362.67283   212.43808    62.39695
  n-local -2691.44639 -2691.44639 -2691.44639     0.00000     0.00000     0.00000
  augment  1406.26081  1406.26081  1406.26081     0.00000     0.00000     0.00000
  Kinetic 10524.60161 10502.62851 10515.22884    -2.83903    -6.09451    14.26615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.44079   -23.84851   -18.61220    -1.77878    -2.05056     9.90791
  in kB     -10.96849   -16.94098   -13.22133    -1.26357    -1.45663     7.03816
  external pressure =      -13.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.98 kB
  Total+kin.     2.888       7.214       4.832      -4.621      -1.925       6.703


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48071676 eV

  energy  without entropy=    -1433.48209237  energy(sigma->0) =    -1433.48117529
 
 d Force = 0.6727192E-01[-0.686E-01, 0.203E+00]  d Energy = 0.6688622E-01 0.386E-03
 d Force =-0.6918044E+01[-0.902E+01,-0.481E+01]  d Ewald  =-0.6919529E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.480717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.082029 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.5847
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36841.78 KBytes
  max/ min on nodes  :       4619.81       4584.38

    ORTHCH:  cpu time    0.2554: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4636: real time   15.7327


--------------------------------------- Iteration   2839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0621
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7295: real time    3.7299
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8588: real time    3.8843

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9542881E-01  (-0.3892513E-02)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7761382 magnetization 

  free energy =  -0.143357611040E+04  energy without entropy=  -0.143358361285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5854: real time    3.5857
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7174: real time    3.7487

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5860966E-02  (-0.6512869E-02)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7743364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2883  2.1653  2.1653  1.7972  1.3932  1.3932  1.1526  1.1526  1.0444  1.0444
  1.0187  1.0187  0.7601  0.7601  0.8133  0.8133  0.5735  0.5735  0.5985  0.2259
  0.4792  0.4792  0.4023  0.4023  0.3508  0.3508  0.3290  0.3290  0.4337  0.4337
  0.4600  0.4600  0.3254  0.3515  0.3903  0.3903  0.4061

  free energy =  -0.143358197137E+04  energy without entropy=  -0.143358931469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0671
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3576: real time    3.3581
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0624
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4961: real time    3.5219

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2609374E-03  (-0.3911081E-03)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7741178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.3308  2.1330  2.1330  1.7945  1.4176  1.4176  1.1879  1.1879  1.0946  1.0946
  1.0142  1.0142  0.7526  0.7526  0.7779  0.7779  0.5795  0.5795  0.2167  0.5733
  0.5733  0.3915  0.3915  0.4919  0.4919  0.3454  0.3454  0.3302  0.3302  0.4388
  0.4388  0.3258  0.4393  0.4393  0.4305  0.3603  0.3872  0.3872

  free energy =  -0.143358223231E+04  energy without entropy=  -0.143358948433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2839(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0612
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.1327: real time    2.1330
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2033: real time    2.2213

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2570118E-04  (-0.4374535E-04)
 number of electron     895.9999862 magnetization 
 augmentation part      199.7741178 magnetization 

  free energy =  -0.143358225801E+04  energy without entropy=  -0.143358953799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.27323-16909.45922-17143.42474  -192.31539   -58.77523   -18.60394
  Hartree  2583.41568  2784.53173  2633.50156  -153.34044  -135.40363   -61.12473
  E(xc)   -3993.60054 -3992.68333 -3991.07247     0.72522     1.70659     0.97051
  Local    2300.61781  1851.82738  2227.73422   346.15230   196.89860    75.39833
  n-local -2690.84245 -2690.84245 -2690.84245     0.00000     0.00000     0.00000
  augment  1406.21360  1406.21360  1406.21360     0.00000     0.00000     0.00000
  Kinetic 10523.97105 10501.11872 10514.86351    -2.70881    -6.41018    13.50554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.12956   -24.92505   -18.65825    -1.48713    -1.98384    10.14571
  in kB     -11.45776   -17.70571   -13.25404    -1.05639    -1.40924     7.20709
  external pressure =      -14.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.56 kB
  Total+kin.     2.544       6.526       4.601      -4.351      -1.939       6.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.58225801 eV

  energy  without entropy=    -1433.58953799  energy(sigma->0) =    -1433.58468467
 
 d Force = 0.1019070E+00[-0.337E-01, 0.238E+00]  d Energy = 0.1015413E+00 0.366E-03
 d Force =-0.5682196E+01[-0.776E+01,-0.360E+01]  d Ewald  =-0.5683688E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.582258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.183571 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5212: real time    0.5719
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4617.84       4584.52

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2183: real time   15.4377


--------------------------------------- Iteration   2840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0597
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7578: real time    3.7583
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8873: real time    3.9101

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1284749E+00  (-0.4350678E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.7630139 magnetization 

  free energy =  -0.143371070724E+04  energy without entropy=  -0.143372341124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5706: real time    3.5711
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7036: real time    3.7355

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.6108547E-02  (-0.6760488E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.7630626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.2690  2.1408  1.8823  1.7700  1.3922  1.2980  1.2980  1.1479  1.1479  1.1782
  0.9846  0.6203  0.6203  0.7494  0.6719  0.6719  0.5005  0.5005  0.4424  0.4424
  0.2248  0.3544  0.3544  0.3738  0.3738  0.4302  0.4302  0.4806  0.3401  0.3401
  0.3268  0.4046  0.4046  0.4401  0.3845

  free energy =  -0.143371681579E+04  energy without entropy=  -0.143372966076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0626
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4842: real time    3.4860
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6208: real time    3.6434

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3066162E-03  (-0.4087164E-03)
 number of electron     895.9999901 magnetization 
 augmentation part      199.7631402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.2368  2.2368  1.8839  1.5690  1.3954  1.3954  1.4236  1.1867  1.1867  1.2644
  0.9741  0.6494  0.6494  0.7321  0.6820  0.6820  0.5053  0.5053  0.4396  0.4396
  0.3996  0.3996  0.2332  0.5371  0.3314  0.3314  0.4199  0.4199  0.3341  0.3341
  0.3944  0.3944  0.4478  0.4090  0.4090  0.3874

  free energy =  -0.143371712241E+04  energy without entropy=  -0.143372986128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2840(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0593
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1509: real time    2.1511
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2139: real time    2.2385

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2077634E-04  (-0.4541501E-04)
 number of electron     895.9999901 magnetization 
 augmentation part      199.7631402 magnetization 

  free energy =  -0.143371714318E+04  energy without entropy=  -0.143372993200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.2028: real time    0.2029
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.15094-16915.69630-17134.96206  -181.79670   -52.58376   -25.66424
  Hartree  2585.33507  2780.12358  2640.74180  -147.97705  -129.27496   -67.19576
  E(xc)   -3993.39871 -3992.34820 -3990.87795     0.61732     1.87576     0.56297
  Local    2295.82253  1861.89305  2211.62537   330.48543   184.75301    89.92169
  n-local -2690.24532 -2690.24532 -2690.24532     0.00000     0.00000     0.00000
  augment  1406.21422  1406.21422  1406.21422     0.00000     0.00000     0.00000
  Kinetic 10523.06605 10499.71489 10514.42852    -2.51116    -6.66982    12.64523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.98858   -25.97556   -18.70691    -1.18216    -1.89978    10.26990
  in kB     -12.06798   -18.45195   -13.28860    -0.83976    -1.34952     7.29531
  external pressure =      -14.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.10 kB
  Total+kin.     2.077       5.799       4.428      -4.048      -1.935       6.539


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.71714318 eV

  energy  without entropy=    -1433.72993200  energy(sigma->0) =    -1433.72140612
 
 d Force = 0.1353800E+00[-0.498E-03, 0.271E+00]  d Energy = 0.1348852E+00 0.495E-03
 d Force =-0.4346279E+01[-0.640E+01,-0.229E+01]  d Ewald  =-0.4347761E+01 0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1123


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.717143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.318456 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5354: real time    0.6080
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4620.38       4584.94

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.3934: real time   15.6343


--------------------------------------- Iteration   2841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0591
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6973: real time    3.6978
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8233: real time    3.8461

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1606132E+00  (-0.4462894E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7544779 magnetization 

  free energy =  -0.143387773557E+04  energy without entropy=  -0.143389492084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0706
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6095: real time    3.6097
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7750

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.5903559E-02  (-0.6478413E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7497215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.3682  2.1527  1.8377  1.6695  1.6695  1.5617  1.3589  1.1588  1.1588  1.1577
  1.0121  0.7031  0.7031  0.7408  0.7103  0.7103  0.5144  0.5144  0.2282  0.4924
  0.4924  0.4253  0.4253  0.3308  0.3308  0.3943  0.3943  0.5442  0.3130  0.3130
  0.4425  0.4425  0.4957  0.4010  0.4010  0.4162  0.3927  0.3927

  free energy =  -0.143388363913E+04  energy without entropy=  -0.143390080620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0689
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5115: real time    3.5119
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6546: real time    3.6767

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2749828E-03  (-0.3971357E-03)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7510894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.3677  2.1636  1.8466  1.7039  1.7039  1.4722  1.4237  1.1597  1.1597  1.1100
  0.9762  0.7948  0.7948  0.6142  0.6142  0.7228  0.7228  0.5181  0.5181  0.5742
  0.5742  0.2269  0.3893  0.3893  0.3309  0.3309  0.3104  0.3104  0.4207  0.4207
  0.4267  0.4267  0.4244  0.4244  0.4719  0.3876  0.3876  0.4152  0.3797

  free energy =  -0.143388391411E+04  energy without entropy=  -0.143390117955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2841(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0605
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1232: real time    2.1234
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1947: real time    2.2114

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2252602E-04  (-0.4301597E-04)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7510894 magnetization 

  free energy =  -0.143388393664E+04  energy without entropy=  -0.143390114483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.24309-16924.07873-17125.56076  -172.04758   -48.49401   -33.63027
  Hartree  2586.62442  2774.44902  2648.47659  -142.95062  -124.27304   -73.82694
  E(xc)   -3993.17859 -3991.98794 -3990.71139     0.52367     2.04575     0.15945
  Local    2291.87882  1875.18247  2194.01263   315.88025   175.76067   105.88473
  n-local -2689.60211 -2689.60211 -2689.60211     0.00000     0.00000     0.00000
  augment  1406.24345  1406.24345  1406.24345     0.00000     0.00000     0.00000
  Kinetic 10521.92642 10498.41886 10513.93747    -2.27337    -6.84954    11.68708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.98216   -27.00645   -18.83559    -0.86765    -1.81017    10.27404
  in kB     -12.77377   -19.18425   -13.38001    -0.61634    -1.28587     7.29825
  external pressure =      -15.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.60 kB
  Total+kin.     1.512       5.030       4.256      -3.717      -1.918       6.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88393664 eV

  energy  without entropy=    -1433.90114483  energy(sigma->0) =    -1433.88967270
 
 d Force = 0.1673139E+00[ 0.316E-01, 0.303E+00]  d Energy = 0.1667935E+00 0.520E-03
 d Force =-0.2925268E+01[-0.496E+01,-0.891E+00]  d Ewald  =-0.2926696E+01 0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1255


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.883937  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.485249 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5267: real time    0.5936
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4622.77       4589.86

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.3892: real time   15.6313


--------------------------------------- Iteration   2842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0901
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6992: real time    3.6995
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8804

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1904481E+00  (-0.5117324E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7419926 magnetization 

  free energy =  -0.143407436218E+04  energy without entropy=  -0.143409375546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0635
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.5747: real time    3.5753
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7141: real time    3.7352

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6649314E-02  (-0.7240656E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7394452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.3125  2.1391  1.7403  1.7403  1.4612  1.4612  1.1669  1.1669  1.2364  1.2364
  0.9606  0.8221  0.8221  0.6588  0.6588  0.5104  0.5104  0.4862  0.4862  0.2734
  0.2734  0.2561  0.3392  0.3392  0.5152  0.3898  0.3898  0.4332  0.4332  0.4333
  0.4333  0.3311  0.3873  0.4360  0.4167  0.4167

  free energy =  -0.143408101149E+04  energy without entropy=  -0.143410061686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0732
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3540: real time    3.3545
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4945: real time    3.5237

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3340404E-03  (-0.4268328E-03)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7400261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.2943  2.1495  1.7374  1.7374  1.5252  1.5252  1.1518  1.1518  1.2278  1.2278
  1.0461  0.8237  0.8237  0.7170  0.7170  0.5851  0.5851  0.4827  0.4827  0.5390
  0.4186  0.4186  0.2627  0.2627  0.3263  0.3263  0.4322  0.4322  0.4768  0.4311
  0.4311  0.3822  0.3822  0.2983  0.3311  0.3839  0.4130

  free energy =  -0.143408134553E+04  energy without entropy=  -0.143410102861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2842(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0766
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2172: real time    2.2175
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2897: real time    2.3222

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3378389E-04  (-0.4972818E-04)
 number of electron     895.9999998 magnetization 
 augmentation part      199.7400261 magnetization 

  free energy =  -0.143408137931E+04  energy without entropy=  -0.143410107789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0681: real time    0.0681
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5595: real time    0.5596
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.60539-16934.45113-17115.39319  -163.21427   -46.44800   -42.55314
  Hartree  2587.36928  2767.75063  2656.31525  -138.36263  -120.43335   -81.00629
  E(xc)   -3992.94054 -3991.60599 -3990.56470     0.44579     2.21149    -0.23593
  Local    2288.69599  1891.24785  2175.41646   302.57895   169.86523   123.28024
  n-local -2688.91589 -2688.91589 -2688.91589     0.00000     0.00000     0.00000
  augment  1406.30430  1406.30430  1406.30430     0.00000     0.00000     0.00000
  Kinetic 10520.58012 10497.25818 10513.39641    -2.00550    -6.92409    10.66222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.14361   -28.04353   -19.07283    -0.55766    -1.72871    10.14711
  in kB     -13.59882   -19.92095   -13.54854    -0.39614    -1.22801     7.20808
  external pressure =      -15.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.03 kB
  Total+kin.     0.822       4.202       4.066      -3.371      -1.893       6.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.08137931 eV

  energy  without entropy=    -1434.10107789  energy(sigma->0) =    -1434.08794551
 
 d Force = 0.1979933E+00[ 0.624E-01, 0.334E+00]  d Energy = 0.1974427E+00 0.551E-03
 d Force =-0.1431829E+01[-0.345E+01, 0.583E+00]  d Ewald  =-0.1433161E+01 0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.081379  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.682692 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5330: real time    0.6168
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4622.91       4592.39

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2722: real time   15.6491


--------------------------------------- Iteration   2843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7367: real time    3.7371
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8664: real time    3.8912

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2190687E+00  (-0.6024441E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7306963 magnetization 

  free energy =  -0.143430041423E+04  energy without entropy=  -0.143431994436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0813
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5634: real time    3.5638
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6931: real time    3.7412

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7570319E-02  (-0.8185000E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7281783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.2957  2.1620  1.7851  1.7851  1.6467  1.3781  1.3781  1.2410  1.2410  1.0557
  1.0557  1.0674  0.9481  0.6758  0.6758  0.6817  0.6817  0.5143  0.5143  0.5610
  0.5610  0.4613  0.4613  0.2609  0.2609  0.3248  0.3248  0.4155  0.4155  0.4261
  0.4261  0.2969  0.3765  0.3765  0.4546  0.3755  0.3755  0.4048  0.4048

  free energy =  -0.143430798455E+04  energy without entropy=  -0.143432717177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0652
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4130: real time    3.4134
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5579: real time    3.5755

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3594304E-03  (-0.4889568E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7280606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.2961  1.9555  1.7362  1.7362  1.5164  1.4891  1.4891  1.1890  1.1890  0.9460
  0.9460  0.7271  0.7271  0.6784  0.6784  0.5196  0.5196  0.5486  0.5486  0.4760
  0.4760  0.4425  0.4425  0.2691  0.2854  0.2854  0.3715  0.3715  0.3429  0.3429
  0.3709  0.3709  0.4245  0.4245  0.3957

  free energy =  -0.143430834398E+04  energy without entropy=  -0.143432764534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2843(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0689
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2585: real time    2.2588
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3302: real time    2.3549

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3716445E-04  (-0.5813616E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7280606 magnetization 

  free energy =  -0.143430838114E+04  energy without entropy=  -0.143432749657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5687: real time    0.5688
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.29769-16946.61925-17104.65046  -155.40156   -46.35406   -52.47103
  Hartree  2587.55945  2759.92081  2664.36445  -134.09902  -117.60649   -88.75737
  E(xc)   -3992.69298 -3991.21873 -3990.44073     0.39007     2.36884    -0.62021
  Local    2286.40582  1910.05107  2155.92256   290.60355   166.76881   142.14898
  n-local -2688.18532 -2688.18532 -2688.18532     0.00000     0.00000     0.00000
  augment  1406.38753  1406.38753  1406.38753     0.00000     0.00000     0.00000
  Kinetic 10518.99429 10496.18379 10512.77476    -1.75720    -6.85929     9.59009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.46039   -29.11159   -19.45869    -0.26416    -1.68219     9.89046
  in kB     -14.53420   -20.67966   -13.82264    -0.18765    -1.19496     7.02577
  external pressure =      -16.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.38 kB
  Total+kin.     0.015       3.304       3.824      -3.022      -1.876       5.734


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.30838114 eV

  energy  without entropy=    -1434.32749657  energy(sigma->0) =    -1434.31475295
 
 d Force = 0.2274530E+00[ 0.922E-01, 0.363E+00]  d Energy = 0.2270018E+00 0.451E-03
 d Force = 0.1189909E+00[-0.188E+01, 0.212E+01]  d Ewald  = 0.1177638E+00 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.308381  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.909694 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5279: real time    0.5846
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4622.62       4595.77

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4044: real time   15.6497


--------------------------------------- Iteration   2844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.7856: real time    3.7861
       DOS:  cpu time    0.0020: real time    0.1764
    CHARGE:  cpu time    0.0592: real time    0.0612
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9116: real time    4.1149

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2478717E+00  (-0.5981279E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7182946 magnetization 

  free energy =  -0.143455621567E+04  energy without entropy=  -0.143457038690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0824
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5841: real time    3.5846
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7357: real time    3.7635

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7402944E-02  (-0.8000780E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7154586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.2895  2.1235  1.7342  1.6437  1.6437  1.4689  1.4689  1.2349  1.1200  1.1200
  0.8930  0.8930  0.8284  0.6954  0.6954  0.5033  0.5033  0.5954  0.5954  0.5704
  0.4667  0.4667  0.4447  0.4447  0.3405  0.3405  0.2598  0.2846  0.2846  0.3584
  0.3584  0.4025  0.4025  0.4913  0.3721  0.4140  0.4140

  free energy =  -0.143456361862E+04  energy without entropy=  -0.143457771084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4176: real time    3.4179
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    3.5572: real time    3.5847

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3416665E-03  (-0.4777639E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7156087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.2887  2.1234  1.6398  1.6398  1.7118  1.5143  1.5143  1.2713  1.0945  1.0945
  0.8900  0.8900  0.8352  0.7245  0.7245  0.5129  0.5129  0.5246  0.5246  0.5743
  0.5743  0.4613  0.4613  0.4326  0.4326  0.2572  0.2959  0.2959  0.3313  0.3313
  0.5336  0.3496  0.3496  0.3393  0.4388  0.4388  0.4120  0.4120

  free energy =  -0.143456396028E+04  energy without entropy=  -0.143457832027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2844(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2360: real time    2.2363
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2979: real time    2.3256

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3502699E-04  (-0.5281271E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7156087 magnetization 

  free energy =  -0.143456399531E+04  energy without entropy=  -0.143457830782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.2022: real time    0.2023
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.38567-16960.36023-17093.53396  -148.67109   -48.09255   -63.40384
  Hartree  2587.11662  2750.91946  2671.99953  -130.43713  -115.83881   -96.98574
  E(xc)   -3992.43894 -3990.82442 -3990.33253     0.35559     2.51766    -0.99496
  Local    2285.04682  1931.37700  2136.28706   280.28991   166.40286   162.35399
  n-local -2687.37247 -2687.37247 -2687.37247     0.00000     0.00000     0.00000
  augment  1406.49131  1406.49131  1406.49131     0.00000     0.00000     0.00000
  Kinetic 10517.22346 10495.22515 10512.11958    -1.53891    -6.65790     8.51176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.95034   -30.17567   -19.97296    -0.00164    -1.66874     9.48120
  in kB     -15.59260   -21.43553   -14.18796    -0.00116    -1.18540     6.73505
  external pressure =      -17.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.66 kB
  Total+kin.    -0.922       2.364       3.542      -2.683      -1.862       5.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.56399531 eV

  energy  without entropy=    -1434.57830782  energy(sigma->0) =    -1434.56876615
 
 d Force = 0.2559802E+00[ 0.121E+00, 0.391E+00]  d Energy = 0.2556142E+00 0.366E-03
 d Force = 0.1713313E+01[-0.269E+00, 0.370E+01]  d Ewald  = 0.1712243E+01 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.563995  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.165308 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5258: real time    0.6403
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4624.03       4594.78

    ORTHCH:  cpu time    0.2537: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4449: real time   15.9181


--------------------------------------- Iteration   2845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0583
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.8250: real time    3.8254
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9534: real time    3.9749

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2752100E+00  (-0.5867653E-02)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7054803 magnetization 

  free energy =  -0.143483917028E+04  energy without entropy=  -0.143484384593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0821
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6127: real time    3.6131
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7533: real time    3.7919

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7619776E-02  (-0.8296590E-02)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7039241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.1410  2.1410  1.7347  1.7347  1.6270  1.6270  1.1506  1.1506  1.1311  0.9069
  0.8403  0.8403  0.5445  0.5445  0.6475  0.6475  0.5729  0.5729  0.6175  0.4500
  0.4500  0.5351  0.2489  0.2489  0.4738  0.4738  0.3282  0.3282  0.4043  0.4043
  0.3470  0.3470  0.3343  0.4103  0.4016

  free energy =  -0.143484679006E+04  energy without entropy=  -0.143485177356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0627
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5175: real time    3.5180
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0599: real time    0.0609
    MIXING:  cpu time    0.0067: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6563: real time    3.6772

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3960333E-03  (-0.4742183E-03)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7039928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1414  2.1414  1.7565  1.7565  1.6159  1.6159  1.2403  1.2403  1.0896  0.9422
  0.8306  0.8306  0.6709  0.6709  0.5327  0.5327  0.6583  0.6583  0.6116  0.4673
  0.4673  0.5241  0.5241  0.2529  0.2529  0.3678  0.3678  0.4009  0.4009  0.3215
  0.3215  0.3402  0.3402  0.4742  0.4742  0.4048

  free energy =  -0.143484718609E+04  energy without entropy=  -0.143485200590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2845(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0682
    SETDIJ:  cpu time    0.0247: real time    0.0257
     EDDAV:  cpu time    2.2393: real time    2.2408
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3120: real time    2.3370

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2719118E-04  (-0.5445857E-04)
 number of electron     896.0000258 magnetization 
 augmentation part      199.7039928 magnetization 

  free energy =  -0.143484721328E+04  energy without entropy=  -0.143485207455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.93118-16975.43353-17082.24862  -143.04052   -51.51785   -75.34949
  Hartree  2586.30411  2741.17577  2679.63114  -127.18212  -114.92870  -105.51468
  E(xc)   -3992.17668 -3990.42420 -3990.22261     0.34086     2.65526    -1.35692
  Local    2284.58043  1954.74424  2116.47178   271.45933   168.37865   183.72264
  n-local -2686.48833 -2686.48833 -2686.48833     0.00000     0.00000     0.00000
  augment  1406.64301  1406.64301  1406.64301     0.00000     0.00000     0.00000
  Kinetic 10515.27949 10494.37503 10511.40109    -1.36537    -6.30303     7.44756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.42063   -31.03949   -20.44403     0.21218    -1.71566     8.94910
  in kB     -16.63704   -22.04915   -14.52258     0.15073    -1.21874     6.35707
  external pressure =      -17.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.00 kB
  Total+kin.    -1.852       1.527       3.335      -2.371      -1.867       4.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84721328 eV

  energy  without entropy=    -1434.85207455  energy(sigma->0) =    -1434.84883371
 
 d Force = 0.2838290E+00[ 0.150E+00, 0.418E+00]  d Energy = 0.2832180E+00 0.611E-03
 d Force = 0.3334103E+01[ 0.136E+01, 0.531E+01]  d Ewald  = 0.3333209E+01 0.894E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.847213  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.448526 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5324: real time    0.6296
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4626.98       4597.45

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6183: real time   15.9225


--------------------------------------- Iteration   2846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0586
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8071: real time    3.8075
       DOS:  cpu time    0.0020: real time    0.0084
    CHARGE:  cpu time    0.0568: real time    0.0814
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9322: real time    3.9848

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3021183E+00  (-0.5791084E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6961987 magnetization 

  free energy =  -0.143514930437E+04  energy without entropy=  -0.143514034126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.1274
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6102: real time    3.6106
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7389: real time    3.8329

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7486938E-02  (-0.8147022E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6935419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.1408  2.1408  1.7004  1.7004  1.7210  1.7210  1.3003  1.3003  1.2181  1.0394
  0.8787  0.8787  0.7458  0.7458  0.6823  0.6823  0.5549  0.5549  0.4649  0.4649
  0.5275  0.5275  0.2465  0.2465  0.3832  0.3832  0.3086  0.3086  0.5566  0.2907
  0.5209  0.4872  0.4872  0.4077  0.4077  0.3660  0.4007  0.4007

  free energy =  -0.143515679131E+04  energy without entropy=  -0.143514807291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0623
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.4615: real time    3.4619
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5996: real time    3.6181

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3799468E-03  (-0.4753668E-03)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6921455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1836  2.0732  1.7036  1.7036  1.7191  1.7191  1.4328  1.2990  1.2990  1.0423
  0.8008  0.8008  0.8788  0.8788  0.5571  0.5571  0.6660  0.6660  0.4658  0.4658
  0.2979  0.2979  0.2494  0.2494  0.2495  0.3282  0.3282  0.5833  0.5219  0.5219
  0.4825  0.4825  0.4434  0.4434  0.4834  0.4834  0.3833  0.4228  0.4228

  free energy =  -0.143515717125E+04  energy without entropy=  -0.143514845258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2846(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0618
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2485: real time    2.2487
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3207: real time    2.3390

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3702349E-04  (-0.5479631E-04)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6921455 magnetization 

  free energy =  -0.143515720828E+04  energy without entropy=  -0.143514837142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.99019-16991.59266-17070.98965  -138.48750   -56.46370   -88.27959
  Hartree  2584.55849  2730.82027  2687.26632  -124.48310  -114.89652  -114.62258
  E(xc)   -3991.91449 -3990.02623 -3990.11275     0.34346     2.77797    -1.71039
  Local    2285.52010  1979.65865  2096.53774   264.25144   172.58536   206.47992
  n-local -2685.49388 -2685.49388 -2685.49388     0.00000     0.00000     0.00000
  augment  1406.82257  1406.82257  1406.82257     0.00000     0.00000     0.00000
  Kinetic 10513.16653 10493.60333 10510.59101    -1.24918    -5.78951     6.43002
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.96234   -31.83942   -21.01013     0.37511    -1.78641     8.29738
  in kB     -17.73220   -22.61740   -14.92472     0.26646    -1.26899     5.89411
  external pressure =      -18.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      0.32 kB
  Total+kin.    -2.839       0.704       3.099      -2.091      -1.865       4.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.15720828 eV

  energy  without entropy=    -1435.14837142  energy(sigma->0) =    -1435.15426266
 
 d Force = 0.3106028E+00[ 0.177E+00, 0.444E+00]  d Energy = 0.3099950E+00 0.608E-03
 d Force = 0.4960304E+01[ 0.300E+01, 0.692E+01]  d Ewald  = 0.4959588E+01 0.716E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.157208  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.758521 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.5845
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4626.70       4597.17

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5314: real time   15.8676


--------------------------------------- Iteration   2847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8069: real time    3.8072
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9334: real time    3.9631

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3275868E+00  (-0.7016270E-02)
 number of electron     896.0000367 magnetization 
 augmentation part      199.6845282 magnetization 

  free energy =  -0.143548475801E+04  energy without entropy=  -0.143545884467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0737
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6183: real time    3.6186
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.7859

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7603244E-02  (-0.8295798E-02)
 number of electron     896.0000367 magnetization 
 augmentation part      199.6813314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.2514  1.9888  1.9888  1.9204  1.5267  1.2382  1.2382  1.0174  1.0174  0.7258
  0.7258  0.9097  0.9097  0.8228  0.8228  0.5172  0.5172  0.6541  0.6541  0.2236
  0.4415  0.4415  0.2537  0.4705  0.4705  0.2905  0.3510  0.3510  0.4584  0.4584
  0.4675  0.4675  0.4260  0.4260  0.3581  0.3467

  free energy =  -0.143549236125E+04  energy without entropy=  -0.143546670835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0610
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3970: real time    3.3974
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5245: real time    3.5527

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3722404E-03  (-0.5144118E-03)
 number of electron     896.0000367 magnetization 
 augmentation part      199.6807764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.2466  1.9783  1.9783  1.8924  1.5681  1.2692  1.2692  1.0840  1.0840  0.9255
  0.9255  0.7397  0.7397  0.8415  0.8415  0.5178  0.5178  0.5927  0.5927  0.6107
  0.6107  0.4405  0.4405  0.4883  0.4883  0.2326  0.2563  0.3486  0.3486  0.3006
  0.4555  0.4555  0.4386  0.4214  0.4214  0.3471  0.3582

  free energy =  -0.143549273349E+04  energy without entropy=  -0.143546695207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2847(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2798: real time    2.2801
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3427: real time    2.3765

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3491924E-04  (-0.6737781E-04)
 number of electron     896.0000367 magnetization 
 augmentation part      199.6807764 magnetization 

  free energy =  -0.143549276841E+04  energy without entropy=  -0.143546716963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5596: real time    0.5647
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.60981-17008.59780-17059.93632  -134.95550   -62.75132  -102.14107
  Hartree  2582.20481  2719.68444  2694.46853  -122.33314  -115.59522  -123.88890
  E(xc)   -3991.65401 -3989.64006 -3989.99357     0.36177     2.88737    -2.05151
  Local    2287.61156  2006.12362  2077.15588   258.60064   178.67468   230.15528
  n-local -2684.43947 -2684.43947 -2684.43947     0.00000     0.00000     0.00000
  augment  1407.02544  1407.02544  1407.02544     0.00000     0.00000     0.00000
  Kinetic 10510.90544 10492.91168 10509.70952    -1.18483    -5.15503     5.45477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.58753   -32.56361   -21.64145     0.48894    -1.93952     7.52858
  in kB     -18.88667   -23.13183   -15.37318     0.34732    -1.37775     5.34799
  external pressure =      -19.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -0.38 kB
  Total+kin.    -3.892      -0.091       2.847      -1.844      -1.897       3.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.49276841 eV

  energy  without entropy=    -1435.46716963  energy(sigma->0) =    -1435.48423549
 
 d Force = 0.3358553E+00[ 0.203E+00, 0.469E+00]  d Energy = 0.3355601E+00 0.295E-03
 d Force = 0.6572355E+01[ 0.461E+01, 0.853E+01]  d Ewald  = 0.6571855E+01 0.500E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.492768  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.094081 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5300: real time    0.5892
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4627.55       4597.73

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5052: real time   15.7927


--------------------------------------- Iteration   2848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8235: real time    3.8239
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9500: real time    3.9821

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3501775E+00  (-0.7325727E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6715543 magnetization 

  free energy =  -0.143584291099E+04  energy without entropy=  -0.143579869261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0630
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6503: real time    3.6507
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8081

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7982755E-02  (-0.8715458E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6676678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.3133  1.9965  1.9965  1.8238  1.8238  1.3417  1.3417  1.1723  1.0403  1.0403
  1.1141  0.9126  0.9126  0.7813  0.7813  0.6579  0.6579  0.5122  0.5122  0.6684
  0.6684  0.4315  0.4315  0.2426  0.4892  0.4892  0.2882  0.2882  0.4590  0.4590
  0.3510  0.3510  0.3447  0.3447  0.4487  0.4487  0.4190  0.4190  0.3861

  free energy =  -0.143585089374E+04  energy without entropy=  -0.143580662390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0671
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4193: real time    3.4196
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5501: real time    3.5803

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3977115E-03  (-0.5446314E-03)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6678370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.1490  2.1490  1.8600  1.8103  1.8103  1.3233  1.3233  1.0457  1.0457  1.0655
  0.8573  0.8573  0.6643  0.6643  0.7249  0.7249  0.6722  0.6722  0.5047  0.5047
  0.4210  0.4210  0.4395  0.4395  0.4430  0.4430  0.4035  0.4035  0.3418  0.3418
  0.2778  0.3213  0.3213  0.3807  0.3801

  free energy =  -0.143585129145E+04  energy without entropy=  -0.143580704828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2848(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0631
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3931: real time    2.3934
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4583: real time    2.4840

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2796524E-04  (-0.8957702E-04)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6678370 magnetization 

  free energy =  -0.143585131942E+04  energy without entropy=  -0.143580716482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5665: real time    0.5669
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.82147-17026.22341-17049.24366  -132.35687   -70.19302  -116.85293
  Hartree  2578.98331  2708.02516  2701.73294  -120.63619  -117.02377  -133.60217
  E(xc)   -3991.41479 -3989.28299 -3989.87139     0.39173     2.97677    -2.37796
  Local    2291.08377  2033.58339  2057.89305   254.37353   186.49961   254.96087
  n-local -2683.23544 -2683.23544 -2683.23544     0.00000     0.00000     0.00000
  augment  1407.22160  1407.22160  1407.22160     0.00000     0.00000     0.00000
  Kinetic 10508.52296 10492.28311 10508.71017    -1.17164    -4.41864     4.52578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.29155   -33.26005   -22.42421     0.60056    -2.15905     6.65359
  in kB     -20.09713   -23.62655   -15.92922     0.42661    -1.53370     4.72643
  external pressure =      -19.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.13 kB
  Total+kin.    -5.005      -0.885       2.510      -1.601      -1.955       3.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85131942 eV

  energy  without entropy=    -1435.80716482  energy(sigma->0) =    -1435.83660122
 
 d Force = 0.3586349E+00[ 0.226E+00, 0.491E+00]  d Energy = 0.3585510E+00 0.839E-04
 d Force = 0.8144936E+01[ 0.618E+01, 0.101E+02]  d Ewald  = 0.8144676E+01 0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1638


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.851319  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.452632 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5257: real time    0.6192
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4628.81       4595.06

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6871: real time   16.0287


--------------------------------------- Iteration   2849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0984
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8378: real time    3.8382
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9637: real time    4.0255

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3690966E+00  (-0.7166435E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6580886 magnetization 

  free energy =  -0.143622038810E+04  energy without entropy=  -0.143615743754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.1413
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5899: real time    3.5903
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7272: real time    3.8267

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8041391E-02  (-0.8865894E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6531620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.1954  2.1954  1.9604  1.8343  1.8343  1.2922  1.2922  1.3035  1.3035  0.9204
  0.9204  0.9007  0.6862  0.6862  0.7724  0.7724  0.6492  0.6492  0.4693  0.4693
  0.4083  0.4083  0.5125  0.5125  0.2627  0.4959  0.4959  0.3124  0.3124  0.3478
  0.3478  0.3763  0.3763  0.4675  0.4675  0.4278  0.4278

  free energy =  -0.143622842949E+04  energy without entropy=  -0.143616576128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0626
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.5529: real time    3.5532
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6909: real time    3.7115

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3862357E-03  (-0.5993146E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6543791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.2775  2.0179  2.0179  1.8391  1.8391  1.3712  1.3712  1.2805  1.2805  0.9247
  0.9247  0.7235  0.7235  0.8599  0.8599  0.8543  0.4823  0.4823  0.5897  0.5897
  0.6208  0.6208  0.4300  0.4300  0.2759  0.2759  0.4688  0.4688  0.3677  0.3677
  0.2913  0.3250  0.3935  0.3935  0.4476  0.4476  0.4032  0.4032

  free energy =  -0.143622881572E+04  energy without entropy=  -0.143616615716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2849(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0786
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3739: real time    2.3742
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4602: real time    2.4805

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2018734E-04  (-0.7479892E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.6543791 magnetization 

  free energy =  -0.143622883591E+04  energy without entropy=  -0.143616630400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.64081-17044.26203-17039.03339  -130.58045   -78.59805  -132.30981
  Hartree  2575.43863  2695.63202  2708.39483  -119.61152  -118.89425  -143.51613
  E(xc)   -3991.18755 -3988.95121 -3989.74450     0.42799     3.05068    -2.68815
  Local    2295.49565  2062.18053  2039.67158   251.60948   195.66061   280.59328
  n-local -2681.92300 -2681.92300 -2681.92300     0.00000     0.00000     0.00000
  augment  1407.43374  1407.43374  1407.43374     0.00000     0.00000     0.00000
  Kinetic 10505.98559 10491.64718 10507.60418    -1.20745    -3.64575     3.62836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.02923   -33.87426   -23.22804     0.63805    -2.42676     5.70755
  in kB     -21.33151   -24.06286   -16.50023     0.45324    -1.72387     4.05441
  external pressure =      -20.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.87 kB
  Total+kin.    -6.146      -1.633       2.171      -1.417      -2.027       2.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.22883591 eV

  energy  without entropy=    -1436.16630400  energy(sigma->0) =    -1436.20799194
 
 d Force = 0.3775921E+00[ 0.245E+00, 0.510E+00]  d Energy = 0.3775165E+00 0.756E-04
 d Force = 0.9648038E+01[ 0.768E+01, 0.116E+02]  d Ewald  = 0.9647998E+01 0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1466


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.228836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.830148 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5192: real time    0.6259
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36883.55 KBytes
  max/ min on nodes  :       4632.33       4596.89

    ORTHCH:  cpu time    0.2510: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.7639: real time   16.2602


--------------------------------------- Iteration   2850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1331
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7487: real time    3.7490
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8768: real time    3.9738

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3823040E+00  (-0.6939597E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6460664 magnetization 

  free energy =  -0.143661111975E+04  energy without entropy=  -0.143653159204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0860
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5606: real time    3.5610
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6916: real time    3.7433

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7899215E-02  (-0.8658349E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6389913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.1958  2.1958  1.8945  1.7200  1.7200  1.4726  1.4726  1.2600  0.9796  0.9796
  0.8650  0.8650  0.7094  0.7094  0.7760  0.4988  0.4988  0.5497  0.5497  0.4150
  0.4150  0.5254  0.5254  0.4689  0.4689  0.3677  0.3677  0.3274  0.3274  0.2947
  0.3098  0.4288  0.4288  0.4155  0.4258

  free energy =  -0.143661901897E+04  energy without entropy=  -0.143653977741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4671: real time    3.4675
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6063: real time    3.6253

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4066464E-03  (-0.5596459E-03)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6421283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8107
  2.1405  2.1405  2.0573  1.6894  1.6894  1.4778  1.4778  1.2965  1.0324  1.0324
  0.8477  0.8477  0.7065  0.7065  0.6813  0.6510  0.6510  0.4986  0.4986  0.5411
  0.5411  0.4150  0.4150  0.5112  0.5112  0.3509  0.3509  0.3011  0.3136  0.3319
  0.3319  0.4507  0.4507  0.4420  0.4024  0.4024

  free energy =  -0.143661942561E+04  energy without entropy=  -0.143653993219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2850(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0604
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2985: real time    2.2987
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3607: real time    2.3869

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4088628E-04  (-0.7311157E-04)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6421283 magnetization 

  free energy =  -0.143661946650E+04  energy without entropy=  -0.143654023383E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5678: real time    0.5679
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.06830-17062.53645-17029.38808  -129.49921   -87.78028  -148.38669
  Hartree  2570.86125  2682.86394  2714.79526  -118.88786  -121.52121  -153.53019
  E(xc)   -3990.96824 -3988.63839 -3989.59787     0.46711     3.10985    -2.98552
  Local    2301.57042  2091.30247  2022.18151   249.82874   206.32193   306.82993
  n-local -2680.51188 -2680.51188 -2680.51188     0.00000     0.00000     0.00000
  augment  1407.67152  1407.67152  1407.67152     0.00000     0.00000     0.00000
  Kinetic 10503.41887 10491.07399 10506.44103    -1.26875    -2.88902     2.73570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.65784   -34.40626   -24.04000     0.64003    -2.75874     4.66324
  in kB     -22.48841   -24.44077   -17.07701     0.45465    -1.95970     3.31257
  external pressure =      -21.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -2.57 kB
  Total+kin.    -7.212      -2.329       1.833      -1.265      -2.130       1.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.61946650 eV

  energy  without entropy=    -1436.54023383  energy(sigma->0) =    -1436.59305561
 
 d Force = 0.3910314E+00[ 0.257E+00, 0.525E+00]  d Energy = 0.3906306E+00 0.401E-03
 d Force = 0.1105646E+02[ 0.908E+01, 0.130E+02]  d Ewald  = 0.1105665E+02-0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1220


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.619467  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.220779 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5172: real time    0.6232
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4633.17       4597.03

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4768: real time   15.8648


--------------------------------------- Iteration   2851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0573
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.8164: real time    3.8168
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9434: real time    3.9623

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3879217E+00  (-0.6796725E-02)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6331571 magnetization 

  free energy =  -0.143700734733E+04  energy without entropy=  -0.143691384987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0675
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6324: real time    3.6327
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7606: real time    3.7947

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8137753E-02  (-0.8852799E-02)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6279122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.2144  2.2144  2.0345  1.6775  1.6775  1.5962  1.5962  1.2677  1.0110  1.0110
  0.8928  0.8928  0.7334  0.7334  0.8354  0.8354  0.4975  0.4975  0.5413  0.5413
  0.6227  0.6227  0.4224  0.4224  0.2707  0.3485  0.3485  0.3060  0.3060  0.5089
  0.5089  0.4519  0.4519  0.3938  0.3938  0.4465  0.3585  0.3854

  free energy =  -0.143701548509E+04  energy without entropy=  -0.143692193903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.4911: real time    3.4915
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6292: real time    3.6476

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4067109E-03  (-0.5428894E-03)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6287033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.2122  2.2122  2.0654  1.7080  1.7080  1.5918  1.5918  1.1220  1.1220  1.0197
  1.0197  0.9141  0.9141  0.7356  0.7356  0.7506  0.7506  0.4702  0.4702  0.5339
  0.5339  0.5748  0.5748  0.4781  0.4781  0.4270  0.4270  0.2699  0.3472  0.3472
  0.3144  0.3144  0.4491  0.4491  0.3885  0.3885  0.3574  0.4406  0.3977

  free energy =  -0.143701589180E+04  energy without entropy=  -0.143692240473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2851(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0820
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    2.2215: real time    2.2218
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2884: real time    2.3324

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4281859E-04  (-0.6474394E-04)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6287033 magnetization 

  free energy =  -0.143701593462E+04  energy without entropy=  -0.143692238873E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.08891-17080.89499-17020.35317  -128.97472   -97.56511  -164.94134
  Hartree  2565.90573  2669.97129  2720.60916  -118.64467  -124.43544  -163.76327
  E(xc)   -3990.76360 -3988.34955 -3989.43521     0.50203     3.15236    -3.26458
  Local    2308.61112  2120.62722  2005.84149   249.04947   217.85086   333.69253
  n-local -2679.03641 -2679.03641 -2679.03641     0.00000     0.00000     0.00000
  augment  1407.93214  1407.93214  1407.93214     0.00000     0.00000     0.00000
  Kinetic 10500.83697 10490.52286 10505.22714    -1.32250    -2.18570     1.83464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.23444   -34.85893   -24.84633     0.60961    -3.18303     3.55798
  in kB     -23.60836   -24.76233   -17.64980     0.43304    -2.26109     2.52744
  external pressure =      -22.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.24 kB
  Total+kin.    -8.243      -2.970       1.498      -1.148      -2.289       0.904


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01593462 eV

  energy  without entropy=    -1436.92238873  energy(sigma->0) =    -1436.98475265
 
 d Force = 0.3967625E+00[ 0.261E+00, 0.532E+00]  d Energy = 0.3964681E+00 0.294E-03
 d Force = 0.1234410E+02[ 0.103E+02, 0.143E+02]  d Ewald  = 0.1234449E+02-0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.015935  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.617247 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5327: real time    0.6620
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4633.17       4594.78

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.5634: real time   15.9222


--------------------------------------- Iteration   2852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0658
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8100: real time    3.8103
       DOS:  cpu time    0.0021: real time    0.0684
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9369: real time    4.0322

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3841585E+00  (-0.7771714E-02)
 number of electron     896.0000529 magnetization 
 augmentation part      199.6212732 magnetization 

  free energy =  -0.143740005029E+04  energy without entropy=  -0.143729545524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.1564
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6123: real time    3.6126
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7525: real time    3.8632

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9022883E-02  (-0.9735612E-02)
 number of electron     896.0000529 magnetization 
 augmentation part      199.6165184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.1890  2.1890  2.1209  1.7420  1.5103  1.5103  1.2783  1.2783  1.0602  1.0602
  0.9047  0.9047  0.6764  0.6764  0.7620  0.7620  0.5988  0.5988  0.4373  0.4373
  0.5136  0.5136  0.4235  0.4235  0.4977  0.4977  0.4686  0.2827  0.3304  0.3304
  0.3184  0.3184  0.3637  0.3637  0.3923  0.4109

  free energy =  -0.143740907317E+04  energy without entropy=  -0.143730476138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0627
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4503: real time    3.4507
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5859: real time    3.6110

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4650838E-03  (-0.5768595E-03)
 number of electron     896.0000529 magnetization 
 augmentation part      199.6166672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.2043  2.2043  2.1109  1.7373  1.5106  1.5106  1.3253  1.3253  1.0460  1.0460
  0.9482  0.9482  0.7588  0.7588  0.7279  0.7279  0.6191  0.6191  0.4910  0.4910
  0.5294  0.5294  0.4457  0.4457  0.2731  0.3399  0.3399  0.3131  0.3131  0.4428
  0.4428  0.4531  0.4531  0.4427  0.3703  0.3703  0.3535

  free energy =  -0.143740953826E+04  energy without entropy=  -0.143730530247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2852(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0717
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    2.2759: real time    2.2760
       DOS:  cpu time    0.0018: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    2.3535: real time    2.3768

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5412092E-04  (-0.6913904E-04)
 number of electron     896.0000529 magnetization 
 augmentation part      199.6166672 magnetization 

  free energy =  -0.143740959238E+04  energy without entropy=  -0.143730540714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.67579-17099.21376-17011.93820  -128.86538  -107.79202  -181.82288
  Hartree  2560.35486  2656.80645  2726.14342  -118.69284  -127.81227  -173.93785
  E(xc)   -3990.57811 -3988.09583 -3989.26843     0.52542     3.18077    -3.52042
  Local    2316.86675  2150.16616  1990.34432   248.89528   230.35286   360.83734
  n-local -2677.53246 -2677.53246 -2677.53246     0.00000     0.00000     0.00000
  augment  1408.19740  1408.19740  1408.19740     0.00000     0.00000     0.00000
  Kinetic 10498.23375 10489.99282 10503.95057    -1.34600    -1.58621     0.89829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.76507   -35.31071   -25.73486     0.51648    -3.65689     2.45448
  in kB     -24.69566   -25.08325   -18.28097     0.36689    -2.59770     1.74356
  external pressure =      -22.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.92 kB
  Total+kin.    -9.243      -3.607       1.096      -1.088      -2.478       0.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.40959238 eV

  energy  without entropy=    -1437.30540714  energy(sigma->0) =    -1437.37486396
 
 d Force = 0.3936165E+00[ 0.256E+00, 0.531E+00]  d Energy = 0.3936578E+00-0.413E-04
 d Force = 0.1348989E+02[ 0.115E+02, 0.155E+02]  d Ewald  = 0.1349048E+02-0.588E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.409592  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.010905 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5344: real time    0.6073
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4634.72       4590.56

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5845: real time   16.0079


--------------------------------------- Iteration   2853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7611: real time    3.7614
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8865: real time    3.9167

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3708870E+00  (-0.8598980E-02)
 number of electron     896.0000613 magnetization 
 augmentation part      199.6096257 magnetization 

  free energy =  -0.143778042521E+04  energy without entropy=  -0.143766990008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0992
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5701: real time    3.5705
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7082: real time    3.7646

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9539024E-02  (-0.1026016E-01)
 number of electron     896.0000613 magnetization 
 augmentation part      199.6017307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.2046  2.2046  2.1510  1.5891  1.5891  1.5505  1.4732  1.4732  1.1294  0.9865
  0.9865  0.9423  0.9423  0.8410  0.6796  0.6796  0.6871  0.6542  0.6542  0.5043
  0.5043  0.5597  0.5597  0.4503  0.4503  0.2467  0.3716  0.3716  0.3260  0.3260
  0.3208  0.3208  0.4624  0.4624  0.3815  0.3815  0.4107  0.4107  0.4303

  free energy =  -0.143778996423E+04  energy without entropy=  -0.143767946620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0735
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5673: real time    3.5676
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7066: real time    3.7367

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.5026785E-03  (-0.5984460E-03)
 number of electron     896.0000613 magnetization 
 augmentation part      199.6042213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.1894  2.1894  1.7287  1.7104  1.7104  1.3299  1.3299  1.1913  1.1913  1.0624
  1.0624  0.8463  0.7440  0.7440  0.7849  0.5511  0.5511  0.5748  0.5748  0.5900
  0.4459  0.4459  0.4438  0.4438  0.2653  0.4104  0.4104  0.3241  0.3241  0.3005
  0.3454  0.3710  0.3710  0.4235  0.4235

  free energy =  -0.143779046691E+04  energy without entropy=  -0.143767987540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2853(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0596
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2602: real time    2.2604
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3307: real time    2.3480

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4950469E-04  (-0.6952543E-04)
 number of electron     896.0000613 magnetization 
 augmentation part      199.6042213 magnetization 

  free energy =  -0.143779051642E+04  energy without entropy=  -0.143767997159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.79197-17117.39401-17004.11738  -129.03163  -118.32037  -198.87684
  Hartree  2554.16898  2643.18949  2731.42679  -118.81644  -131.61191  -184.20371
  E(xc)   -3990.41936 -3987.87807 -3989.10258     0.53740     3.19460    -3.75319
  Local    2326.31744  2180.02403  1975.65439   249.01801   243.69971   388.28422
  n-local -2676.00010 -2676.00010 -2676.00010     0.00000     0.00000     0.00000
  augment  1408.45378  1408.45378  1408.45378     0.00000     0.00000     0.00000
  Kinetic 10495.66824 10489.52599 10502.63944    -1.31190    -1.12087    -0.09140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.23445   -35.71037   -26.67713     0.39543    -4.15884     1.35908
  in kB     -25.73944   -25.36715   -18.95032     0.28090    -2.95426     0.96543
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -4.59 kB
  Total+kin.   -10.200      -4.200       0.642      -1.063      -2.688      -0.509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.79051642 eV

  energy  without entropy=    -1437.67997159  energy(sigma->0) =    -1437.75366814
 
 d Force = 0.3808451E+00[ 0.241E+00, 0.521E+00]  d Energy = 0.3809240E+00-0.789E-04
 d Force = 0.1447452E+02[ 0.124E+02, 0.165E+02]  d Ewald  = 0.1447527E+02-0.746E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.790516  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.391829 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5323: real time    0.5923
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4635.14       4589.02

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5870: real time   15.8817


--------------------------------------- Iteration   2854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0831
    SETDIJ:  cpu time    0.0254: real time    0.0262
     EDDAV:  cpu time    3.7892: real time    3.7896
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9139: real time    3.9639

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3500202E+00  (-0.6634225E-02)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5970448 magnetization 

  free energy =  -0.143814048715E+04  energy without entropy=  -0.143802836872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0711
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5838: real time    3.5841
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7273: real time    3.7486

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8422648E-02  (-0.9111784E-02)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5895356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8216
  2.1824  2.1824  1.8017  1.8017  1.7679  1.4345  1.4345  1.2305  1.2305  1.1190
  1.1190  0.8222  0.8222  0.8534  0.8534  0.6374  0.6374  0.5815  0.5815  0.4466
  0.4466  0.4625  0.4625  0.5407  0.4268  0.4268  0.2643  0.3012  0.3012  0.4989
  0.3542  0.3542  0.3502  0.4056  0.4056  0.4291  0.4291

  free energy =  -0.143814890979E+04  energy without entropy=  -0.143803679710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0746
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5652: real time    3.5655
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6941: real time    3.7350

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4302075E-03  (-0.5292123E-03)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5918974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8209
  2.1951  2.1951  1.8029  1.8029  1.7948  1.4068  1.4068  1.3964  1.2702  1.2702
  1.0185  0.8418  0.8418  0.8453  0.8453  0.6242  0.6242  0.5256  0.5256  0.5822
  0.5822  0.4489  0.4489  0.2634  0.4714  0.4714  0.5078  0.5078  0.3027  0.3027
  0.3608  0.3608  0.3420  0.3420  0.4163  0.4163  0.4172  0.4172

  free energy =  -0.143814934000E+04  energy without entropy=  -0.143803740957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2854(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2215: real time    2.2217
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2941: real time    2.3128

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2854085E-04  (-0.5963361E-04)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5918974 magnetization 

  free energy =  -0.143814936854E+04  energy without entropy=  -0.143803736627E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.39184-17135.35996-16996.83744  -129.34060  -129.03166  -215.95223
  Hartree  2547.57397  2629.46049  2736.20057  -119.44113  -135.60395  -194.53064
  E(xc)   -3990.28896 -3987.69601 -3988.94221     0.53711     3.18764    -3.96531
  Local    2336.72178  2209.80664  1962.01516   249.74559   257.55253   415.87708
  n-local -2674.50550 -2674.50550 -2674.50550     0.00000     0.00000     0.00000
  augment  1408.71301  1408.71301  1408.71301     0.00000     0.00000     0.00000
  Kinetic 10493.21659 10489.15891 10501.35448    -1.19364    -0.78033    -1.13365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.59243   -36.05390   -27.63340     0.30733    -4.67577     0.29525
  in kB     -26.70409   -25.61118   -19.62961     0.21831    -3.32147     0.20973
  external pressure =      -23.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.22 kB
  Total+kin.   -11.077      -4.743       0.160      -1.031      -2.913      -1.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.14936854 eV

  energy  without entropy=    -1438.03736627  energy(sigma->0) =    -1438.11203445
 
 d Force = 0.3587978E+00[ 0.217E+00, 0.500E+00]  d Energy = 0.3588521E+00-0.543E-04
 d Force = 0.1528502E+02[ 0.132E+02, 0.174E+02]  d Ewald  = 0.1528587E+02-0.854E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.149369  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.750681 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5282: real time    0.6356
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4637.53       4589.72

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.5621: real time   15.8993


--------------------------------------- Iteration   2855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0593
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7171: real time    3.7175
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8429: real time    3.8670

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3189631E+00  (-0.7296776E-02)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5875413 magnetization 

  free energy =  -0.143846830312E+04  energy without entropy=  -0.143835934551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0592
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5977: real time    3.5980
       DOS:  cpu time    0.0019: real time    0.0506
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7265: real time    3.8307

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8947743E-02  (-0.9668402E-02)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5812320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  2.1807  2.1807  1.7770  1.7395  1.7395  1.4999  1.3659  1.3659  1.1379  0.9008
  0.9008  0.8507  0.8507  0.7184  0.7184  0.5828  0.5828  0.6335  0.6335  0.4660
  0.4660  0.4919  0.4919  0.3639  0.3639  0.2674  0.4526  0.4526  0.4657  0.3199
  0.3199  0.3476  0.3476  0.3735  0.4142

  free energy =  -0.143847725086E+04  energy without entropy=  -0.143836837576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.1449
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5170: real time    3.5173
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6559: real time    3.7260

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4583769E-03  (-0.5870838E-03)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5815067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8239
  2.2045  2.2045  1.8435  1.6859  1.6859  1.4659  1.4659  1.5056  0.9745  0.9745
  0.8894  0.8894  0.9163  0.7418  0.7418  0.6522  0.6522  0.4692  0.4692  0.6319
  0.6319  0.5128  0.5128  0.2675  0.3399  0.3399  0.4511  0.4511  0.3228  0.3228
  0.4464  0.4464  0.4620  0.3877  0.3585  0.3426

  free energy =  -0.143847770924E+04  energy without entropy=  -0.143836899087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2855(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0878
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3425: real time    2.3428
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4048: real time    2.4582

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4418683E-04  (-0.7139145E-04)
 number of electron     896.0000477 magnetization 
 augmentation part      199.5815067 magnetization 

  free energy =  -0.143847775342E+04  energy without entropy=  -0.143836896662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0435: real time    0.0437
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.42606-17153.05710-16990.02184  -129.67252  -139.83262  -232.90654
  Hartree  2540.71498  2615.80633  2740.78921  -120.02815  -140.03784  -204.71934
  E(xc)   -3990.18085 -3987.54691 -3988.79165     0.52315     3.16149    -4.15038
  Local    2348.00777  2239.36595  1949.14142   250.39248   272.10756   443.34076
  n-local -2673.08274 -2673.08274 -2673.08274     0.00000     0.00000     0.00000
  augment  1408.98221  1408.98221  1408.98221     0.00000     0.00000     0.00000
  Kinetic 10490.87867 10488.89554 10500.13063    -0.98059    -0.58403    -2.24071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.73750   -36.26818   -28.48423     0.23438    -5.18544    -0.67622
  in kB     -27.51750   -25.76340   -20.23401     0.16649    -3.68352    -0.48036
  external pressure =      -24.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.75 kB
  Total+kin.   -11.803      -5.180      -0.267      -1.006      -3.143      -1.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.47775342 eV

  energy  without entropy=    -1438.36896662  energy(sigma->0) =    -1438.44149116
 
 d Force = 0.3285606E+00[ 0.185E+00, 0.472E+00]  d Energy = 0.3283849E+00 0.176E-03
 d Force = 0.1591482E+02[ 0.138E+02, 0.180E+02]  d Ewald  = 0.1591576E+02-0.936E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.477753  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.079066 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5257: real time    0.6006
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4637.11       4590.14

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.5715: real time   15.9929


--------------------------------------- Iteration   2856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0767
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8287: real time    3.8291
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9567: real time    3.9952

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2809445E+00  (-0.8841174E-02)
 number of electron     896.0000469 magnetization 
 augmentation part      199.5788266 magnetization 

  free energy =  -0.143875865375E+04  energy without entropy=  -0.143865676104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0827
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5755: real time    3.5758
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7150: real time    3.7535

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9584605E-02  (-0.1029491E-01)
 number of electron     896.0000469 magnetization 
 augmentation part      199.5735519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8249
  2.2321  2.2321  1.8467  1.7568  1.7568  1.5525  1.4448  1.2237  1.2237  1.1285
  0.9376  0.9376  0.8378  0.8378  0.6948  0.6948  0.8052  0.5286  0.5286  0.4874
  0.4874  0.6294  0.6294  0.5901  0.3494  0.3494  0.3185  0.3185  0.3065  0.4576
  0.4576  0.4416  0.4416  0.3509  0.3509  0.3682  0.4050  0.4050

  free energy =  -0.143876823835E+04  energy without entropy=  -0.143866605891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4562: real time    3.4565
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5948: real time    3.6124

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4896711E-03  (-0.6016662E-03)
 number of electron     896.0000469 magnetization 
 augmentation part      199.5742753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  2.2177  2.2177  1.8856  1.7506  1.7506  1.6225  1.4402  1.3415  1.1866  1.1866
  0.9669  0.9669  0.8681  0.8078  0.8078  0.7288  0.7288  0.4958  0.4958  0.6686
  0.6378  0.6378  0.5275  0.5275  0.4618  0.4618  0.3467  0.3467  0.2961  0.2961
  0.2963  0.3930  0.3930  0.4366  0.4366  0.3288  0.3547  0.3783  0.4127

  free energy =  -0.143876872802E+04  energy without entropy=  -0.143866677198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2856(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3407: real time    2.3410
       DOS:  cpu time    0.0020: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.4028: real time    2.4453

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5103811E-04  (-0.7264849E-04)
 number of electron     896.0000469 magnetization 
 augmentation part      199.5742753 magnetization 

  free energy =  -0.143876877906E+04  energy without entropy=  -0.143866667067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.84152-17170.44596-16983.57937  -129.92135  -150.65344  -249.61005
  Hartree  2533.24430  2602.42211  2745.14026  -120.80055  -144.85451  -214.69094
  E(xc)   -3990.09991 -3987.43580 -3988.65064     0.49827     3.11611    -4.31154
  Local    2360.44168  2268.45368  1936.98140   251.11284   287.28817   470.44110
  n-local -2671.76342 -2671.76342 -2671.76342     0.00000     0.00000     0.00000
  augment  1409.25866  1409.25866  1409.25866     0.00000     0.00000     0.00000
  Kinetic 10488.70355 10488.80033 10498.98134    -0.67169    -0.53813    -3.38846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.68814   -36.34187   -29.26325     0.21752    -5.64180    -1.55988
  in kB     -28.19279   -25.81575   -20.78739     0.15452    -4.00770    -1.10808
  external pressure =      -24.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.19 kB
  Total+kin.   -12.389      -5.502      -0.665      -0.958      -3.351      -2.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.76877906 eV

  energy  without entropy=    -1438.66667067  energy(sigma->0) =    -1438.73474293
 
 d Force = 0.2911998E+00[ 0.147E+00, 0.436E+00]  d Energy = 0.2910256E+00 0.174E-03
 d Force = 0.1636114E+02[ 0.142E+02, 0.185E+02]  d Ewald  = 0.1636210E+02-0.964E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.768779  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.370092 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5333: real time    0.6703
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4636.12       4588.31

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6204: real time   16.0560


--------------------------------------- Iteration   2857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0620
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7249: real time    3.7253
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    3.8491: real time    3.8784

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2384499E+00  (-0.7696781E-02)
 number of electron     896.0000467 magnetization 
 augmentation part      199.5733356 magnetization 

  free energy =  -0.143900717796E+04  energy without entropy=  -0.143891335238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5885: real time    3.5889
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7176: real time    3.7532

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9306879E-02  (-0.1001328E-01)
 number of electron     896.0000467 magnetization 
 augmentation part      199.5641027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.2134  2.2134  1.8480  1.8480  1.7950  1.4870  1.4870  1.1736  1.1736  1.2117
  0.6802  0.6802  0.7776  0.7776  0.7936  0.7077  0.6860  0.6860  0.5980  0.4271
  0.4271  0.4484  0.4484  0.4708  0.4708  0.3298  0.3298  0.3145  0.3145  0.3348
  0.3348  0.4316  0.3527  0.3886  0.3886  0.3981

  free energy =  -0.143901648484E+04  energy without entropy=  -0.143892257902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0860
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4421: real time    3.4424
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5846: real time    3.6224

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4537907E-03  (-0.6017320E-03)
 number of electron     896.0000467 magnetization 
 augmentation part      199.5660020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.2163  2.2163  1.8656  1.8656  1.7744  1.5164  1.5164  1.2660  1.2660  1.2090
  0.7203  0.7203  0.8142  0.7641  0.7641  0.7437  0.6674  0.6674  0.5513  0.5513
  0.4262  0.4262  0.4680  0.4680  0.3430  0.3430  0.4132  0.4132  0.3031  0.3031
  0.3376  0.3376  0.3419  0.4276  0.3878  0.3878  0.4008

  free energy =  -0.143901693863E+04  energy without entropy=  -0.143892324790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2857(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0270
     EDDAV:  cpu time    2.3839: real time    2.3842
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4454: real time    2.4745

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4129205E-04  (-0.7657094E-04)
 number of electron     896.0000467 magnetization 
 augmentation part      199.5660020 magnetization 

  free energy =  -0.143901697992E+04  energy without entropy=  -0.143892318149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5602: real time    0.5606
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.58125-17187.49865-16977.41322  -129.99926  -161.44728  -265.94918
  Hartree  2525.73644  2588.66720  2749.07380  -121.61923  -149.84148  -224.67551
  E(xc)   -3990.06113 -3987.37519 -3988.53721     0.46632     3.04138    -4.44336
  Local    2373.26308  2297.58821  1925.53902   251.71004   302.76422   497.34570
  n-local -2670.58940 -2670.58940 -2670.58940     0.00000     0.00000     0.00000
  augment  1409.49603  1409.49603  1409.49603     0.00000     0.00000     0.00000
  Kinetic 10486.73870 10488.87790 10497.92991    -0.28445    -0.60106    -4.58402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.62900   -36.46537   -30.13254     0.27342    -6.08422    -2.30637
  in kB     -28.86115   -25.90347   -21.40490     0.19422    -4.32197    -1.63835
  external pressure =      -25.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.65 kB
  Total+kin.   -12.968      -5.841      -1.149      -0.875      -3.569      -2.690


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.01697992 eV

  energy  without entropy=    -1438.92318149  energy(sigma->0) =    -1438.98571378
 
 d Force = 0.2484549E+00[ 0.103E+00, 0.394E+00]  d Energy = 0.2482009E+00 0.254E-03
 d Force = 0.1662543E+02[ 0.145E+02, 0.188E+02]  d Ewald  = 0.1662639E+02-0.962E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1414


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.016980  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.618292 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5263: real time    0.6171
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4632.05       4587.61

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5357: real time   15.9840


--------------------------------------- Iteration   2858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0795
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.7944: real time    3.7953
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9212: real time    3.9650

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1938794E+00  (-0.5780430E-02)
 number of electron     896.0000423 magnetization 
 augmentation part      199.5639637 magnetization 

  free energy =  -0.143921081798E+04  energy without entropy=  -0.143912503065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0741
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6161: real time    3.6164
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7547: real time    3.7847

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8406867E-02  (-0.9072315E-02)
 number of electron     896.0000423 magnetization 
 augmentation part      199.5594993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.1655  2.1655  1.9274  1.9274  1.8205  1.5129  1.5129  1.3155  1.3155  1.2062
  0.9151  0.9151  0.6576  0.6576  0.7811  0.7368  0.7160  0.7160  0.6766  0.6766
  0.4316  0.4316  0.5209  0.4597  0.4597  0.2800  0.2800  0.3435  0.3435  0.3977
  0.3977  0.3374  0.3374  0.3361  0.3821  0.3821  0.4179  0.4179  0.4218

  free energy =  -0.143921922484E+04  energy without entropy=  -0.143913360023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0645
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4075: real time    3.4078
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.5481: real time    3.5690

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3713448E-03  (-0.5090034E-03)
 number of electron     896.0000423 magnetization 
 augmentation part      199.5599655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.0914  2.0914  1.9083  1.9083  1.8884  1.2779  1.2779  1.2649  0.9971  0.9971
  0.8692  0.8692  0.7990  0.7990  0.6739  0.6739  0.5524  0.5524  0.4371  0.4371
  0.4004  0.4004  0.3023  0.3023  0.2602  0.4494  0.4494  0.4172  0.4172  0.3700
  0.3700  0.3611  0.3611  0.3879  0.3879

  free energy =  -0.143921959619E+04  energy without entropy=  -0.143913392826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2858(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0697
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2008: real time    2.2011
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2632: real time    2.2989

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4125407E-04  (-0.5646496E-04)
 number of electron     896.0000423 magnetization 
 augmentation part      199.5599655 magnetization 

  free energy =  -0.143921963744E+04  energy without entropy=  -0.143913400833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.1946: real time    0.1947
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0440
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.58488-17204.19843-16971.42415  -129.83550  -172.18631  -281.82855
  Hartree  2518.10353  2574.93854  2753.24536  -122.39015  -155.07137  -234.19698
  E(xc)   -3990.05294 -3987.35938 -3988.44977     0.43131     2.93878    -4.54853
  Local    2386.63608  2326.50251  1914.18120   252.02220   318.61534   523.46004
  n-local -2669.56312 -2669.56312 -2669.56312     0.00000     0.00000     0.00000
  augment  1409.71700  1409.71700  1409.71700     0.00000     0.00000     0.00000
  Kinetic 10484.97889 10489.15408 10496.98722     0.16076    -0.76516    -5.79581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.39693   -36.44028   -30.93775     0.38862    -6.46871    -2.90983
  in kB     -29.40665   -25.88565   -21.97688     0.27606    -4.59510    -2.06702
  external pressure =      -25.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.03 kB
  Total+kin.   -13.424      -6.055      -1.611      -0.767      -3.769      -3.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.21963744 eV

  energy  without entropy=    -1439.13400833  energy(sigma->0) =    -1439.19109440
 
 d Force = 0.2030140E+00[ 0.581E-01, 0.348E+00]  d Energy = 0.2026575E+00 0.356E-03
 d Force = 0.1671373E+02[ 0.145E+02, 0.189E+02]  d Ewald  = 0.1671464E+02-0.905E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1872


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.219637  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.820950 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5371: real time    0.6080
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4633.88       4587.89

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4260: real time   15.8378


--------------------------------------- Iteration   2859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0578
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7964: real time    3.7967
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9239: real time    3.9451

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1475746E+00  (-0.6303547E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5597695 magnetization 

  free energy =  -0.143936717076E+04  energy without entropy=  -0.143928848188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0776
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6167: real time    3.6171
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7463: real time    3.7889

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8874926E-02  (-0.9552426E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5568251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.0976  2.0976  1.9321  1.9321  1.8914  1.3777  1.3777  1.0972  1.0972  1.1010
  0.9785  0.9785  0.7227  0.7227  0.7429  0.7429  0.5837  0.5837  0.5252  0.5252
  0.5331  0.2587  0.2587  0.3882  0.3882  0.3817  0.3817  0.3367  0.3367  0.4527
  0.4413  0.3666  0.3666  0.3407  0.3739  0.3739  0.3807

  free energy =  -0.143937604569E+04  energy without entropy=  -0.143929735490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0603
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4175: real time    3.4179
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5456: real time    3.5727

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4196547E-03  (-0.5287703E-03)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5559010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.0984  2.0984  1.9203  1.9203  1.8928  1.3827  1.3827  1.2391  1.2391  1.2145
  0.9300  0.9300  0.7478  0.7478  0.7018  0.7018  0.6456  0.6456  0.4448  0.4448
  0.2607  0.2607  0.5018  0.5018  0.4970  0.4970  0.3929  0.3929  0.3641  0.3641
  0.3204  0.3423  0.3423  0.3821  0.3821  0.4283  0.3645  0.3822

  free energy =  -0.143937646534E+04  energy without entropy=  -0.143929776181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2859(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0629
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2551: real time    2.2557
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3180: real time    2.3480

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4571162E-04  (-0.5868707E-04)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5559010 magnetization 

  free energy =  -0.143937651105E+04  energy without entropy=  -0.143929781134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0369
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0400: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0036
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.79139-17220.53530-16965.51592  -129.37540  -182.85844  -297.17133
  Hartree  2510.58011  2561.47470  2757.37867  -123.11369  -160.65956  -243.62216
  E(xc)   -3990.07299 -3987.38551 -3988.38630     0.40085     2.80547    -4.63305
  Local    2400.33262  2354.99664  1903.18617   252.06202   334.94076   549.02048
  n-local -2668.72357 -2668.72357 -2668.72357     0.00000     0.00000     0.00000
  augment  1409.92968  1409.92968  1409.92968     0.00000     0.00000     0.00000
  Kinetic 10483.43170 10489.61828 10496.17067     0.62733    -0.97450    -6.99484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.94532   -36.25655   -31.59208     0.60111    -6.74627    -3.40090
  in kB     -29.79620   -25.75514   -22.44170     0.42700    -4.79227    -2.41586
  external pressure =      -26.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.28 kB
  Total+kin.   -13.724      -6.135      -1.989      -0.604      -3.921      -3.227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.37651105 eV

  energy  without entropy=    -1439.29781134  energy(sigma->0) =    -1439.35027782
 
 d Force = 0.1575267E+00[ 0.136E-01, 0.301E+00]  d Energy = 0.1568736E+00 0.653E-03
 d Force = 0.1663403E+02[ 0.144E+02, 0.188E+02]  d Ewald  = 0.1663486E+02-0.828E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.376511  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.977824 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5249: real time    0.5946
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4637.81       4584.38

    ORTHCH:  cpu time    0.2563: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4959: real time   15.8682


--------------------------------------- Iteration   2860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0675
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8132: real time    3.8136
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9400: real time    3.9706

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1039012E+00  (-0.7071861E-02)
 number of electron     896.0000466 magnetization 
 augmentation part      199.5598452 magnetization 

  free energy =  -0.143948036655E+04  energy without entropy=  -0.143940652427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5997: real time    3.6002
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7372: real time    3.7571

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8783621E-02  (-0.9402788E-02)
 number of electron     896.0000466 magnetization 
 augmentation part      199.5568258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.1110  2.0643  2.0643  1.7450  1.7450  1.7367  1.3975  1.3113  1.3113  0.7596
  0.7596  0.7916  0.7916  0.7897  0.7897  0.6627  0.6627  0.5306  0.5306  0.3953
  0.3953  0.2898  0.2898  0.5053  0.2905  0.4081  0.4081  0.3724  0.3724  0.4390
  0.3657  0.3657  0.4161  0.3918  0.3282

  free energy =  -0.143948915017E+04  energy without entropy=  -0.143941534525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0813
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4549: real time    3.4553
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5848: real time    3.6313

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4273231E-03  (-0.5568226E-03)
 number of electron     896.0000466 magnetization 
 augmentation part      199.5551024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.1386  2.0726  2.0726  1.7638  1.7638  1.7800  1.3405  1.3405  1.4060  0.7632
  0.7632  0.8477  0.8477  0.8013  0.8013  0.6658  0.6658  0.5180  0.5180  0.4054
  0.4054  0.2914  0.2914  0.4962  0.4962  0.4084  0.4084  0.3584  0.3584  0.3192
  0.3192  0.3758  0.3758  0.4372  0.4125  0.3821

  free energy =  -0.143948957750E+04  energy without entropy=  -0.143941594478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2860(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0754
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2955: real time    2.2962
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3566: real time    2.4009

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2786274E-04  (-0.7114159E-04)
 number of electron     896.0000466 magnetization 
 augmentation part      199.5551024 magnetization 

  free energy =  -0.143948960536E+04  energy without entropy=  -0.143941585220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.13259-17236.50230-16959.60286  -128.58092  -193.46495  -311.91922
  Hartree  2503.09679  2548.24094  2761.29018  -123.89514  -166.47127  -252.59292
  E(xc)   -3990.11189 -3987.45049 -3988.34600     0.37998     2.63819    -4.69645
  Local    2414.27727  2383.01965  1892.60852   251.90661   351.56707   573.59849
  n-local -2668.07129 -2668.07129 -2668.07129     0.00000     0.00000     0.00000
  augment  1410.14736  1410.14736  1410.14736     0.00000     0.00000     0.00000
  Kinetic 10482.10861 10490.30823 10495.55421     1.08602    -1.17893    -8.15993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.31722   -35.93938   -32.05136     0.89655    -6.90990    -3.77004
  in kB     -30.06038   -25.52983   -22.76795     0.63687    -4.90850    -2.67808
  external pressure =      -26.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.41 kB
  Total+kin.   -13.899      -6.097      -2.249      -0.395      -4.022      -3.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.48960536 eV

  energy  without entropy=    -1439.41585220  energy(sigma->0) =    -1439.46502097
 
 d Force = 0.1134433E+00[-0.293E-01, 0.256E+00]  d Energy = 0.1130943E+00 0.349E-03
 d Force = 0.1639451E+02[ 0.142E+02, 0.186E+02]  d Ewald  = 0.1639520E+02-0.687E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.489605  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.090918 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5424: real time    0.6302
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4635.70       4587.61

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5788: real time   15.8960


--------------------------------------- Iteration   2861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0591
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7618: real time    3.7621
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8889: real time    3.9115

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6264101E-01  (-0.6636823E-02)
 number of electron     896.0000461 magnetization 
 augmentation part      199.5602926 magnetization 

  free energy =  -0.143955221851E+04  energy without entropy=  -0.143948122745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0781
    SETDIJ:  cpu time    0.0251: real time    0.0258
     EDDAV:  cpu time    3.6206: real time    3.6209
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0604
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7496: real time    3.7970

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9049340E-02  (-0.9751485E-02)
 number of electron     896.0000461 magnetization 
 augmentation part      199.5546078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  2.1608  2.0955  2.0955  1.7981  1.7981  1.7199  1.3957  1.3957  1.4111  0.7987
  0.7987  0.8780  0.8218  0.8218  0.6967  0.6967  0.7137  0.7137  0.6238  0.4946
  0.4946  0.5431  0.4080  0.4080  0.2916  0.2916  0.3928  0.3928  0.3042  0.3042
  0.4061  0.4061  0.4386  0.3788  0.3788  0.4088  0.3495  0.3700

  free energy =  -0.143956126785E+04  energy without entropy=  -0.143949019634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0696: real time    0.0928
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4358: real time    3.4361
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6005: real time    3.6228

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3914526E-03  (-0.5325581E-03)
 number of electron     896.0000461 magnetization 
 augmentation part      199.5559875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1780  2.1160  2.1160  1.7630  1.7630  1.5561  1.5561  1.3556  1.3556  1.0820
  0.9172  0.9172  0.7275  0.7275  0.7499  0.7499  0.6626  0.6626  0.5798  0.5798
  0.2257  0.4411  0.4411  0.3181  0.3181  0.4711  0.4711  0.4031  0.4031  0.4797
  0.4030  0.4030  0.3245  0.3500  0.3500  0.3821  0.3821  0.3886  0.4095

  free energy =  -0.143956165930E+04  energy without entropy=  -0.143949083243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2861(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2618: real time    2.2620
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3322: real time    2.3550

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4212988E-04  (-0.5558308E-04)
 number of electron     896.0000461 magnetization 
 augmentation part      199.5559875 magnetization 

  free energy =  -0.143956170143E+04  energy without entropy=  -0.143949084326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5619: real time    0.5623
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.53612-17252.09189-16953.61577  -127.42759  -204.01539  -326.03070
  Hartree  2495.85567  2535.23729  2765.17455  -124.33598  -172.62809  -261.21832
  E(xc)   -3990.18278 -3987.56202 -3988.34057     0.36918     2.43255    -4.74398
  Local    2428.17582  2410.60584  1882.15277   251.11332   368.58731   597.17851
  n-local -2667.55308 -2667.55308 -2667.55308     0.00000     0.00000     0.00000
  augment  1410.33984  1410.33984  1410.33984     0.00000     0.00000     0.00000
  Kinetic 10480.98005 10491.15429 10495.05109     1.53634    -1.32108    -9.24536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.55208   -35.50122   -32.42264     1.25527    -6.94470    -4.05986
  in kB     -30.22722   -25.21858   -23.03169     0.89169    -4.93323    -2.88395
  external pressure =      -26.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.46 kB
  Total+kin.   -13.978      -5.949      -2.468      -0.151      -4.065      -3.443


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.56170143 eV

  energy  without entropy=    -1439.49084326  energy(sigma->0) =    -1439.53808204
 
 d Force = 0.7259351E-01[-0.682E-01, 0.213E+00]  d Energy = 0.7209607E-01 0.497E-03
 d Force = 0.1600563E+02[ 0.138E+02, 0.183E+02]  d Ewald  = 0.1600615E+02-0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1309


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.561701  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.163014 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5249: real time    0.5852
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4639.64       4587.33

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6239: real time   15.9127


--------------------------------------- Iteration   2862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0699
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6955: real time    3.6959
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8553

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2659371E-01  (-0.5823854E-02)
 number of electron     896.0000287 magnetization 
 augmentation part      199.5609046 magnetization 

  free energy =  -0.143958825301E+04  energy without entropy=  -0.143951766560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0629
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6179: real time    3.6183
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7456: real time    3.7754

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8506856E-02  (-0.9162416E-02)
 number of electron     896.0000287 magnetization 
 augmentation part      199.5562955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.0800  2.0800  1.8044  1.5772  1.5772  1.4941  1.2311  1.2311  1.0641  1.0641
  0.8933  0.8933  0.7535  0.7535  0.7206  0.7206  0.6185  0.6185  0.5260  0.5260
  0.2514  0.4309  0.4309  0.3512  0.3512  0.4523  0.4523  0.3903  0.3903  0.3316
  0.3392  0.3392  0.4127  0.4127  0.3896  0.3896

  free energy =  -0.143959675986E+04  energy without entropy=  -0.143952618145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0731
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3373: real time    3.3376
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4832: real time    3.5055

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3371729E-03  (-0.4918635E-03)
 number of electron     896.0000287 magnetization 
 augmentation part      199.5570386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.0970  2.0970  1.7784  1.5832  1.5832  1.5570  1.2434  1.2434  1.0822  1.0822
  0.8954  0.8954  0.7708  0.7708  0.7875  0.7875  0.5921  0.4348  0.4348  0.5144
  0.5144  0.4412  0.4412  0.2507  0.3572  0.3572  0.5178  0.4154  0.4154  0.3388
  0.3388  0.3379  0.4327  0.4327  0.4187  0.3826  0.3826

  free energy =  -0.143959709704E+04  energy without entropy=  -0.143952677727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2862(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0721
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2859: real time    2.2861
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3485: real time    2.3871

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3560117E-04  (-0.5488620E-04)
 number of electron     896.0000287 magnetization 
 augmentation part      199.5570386 magnetization 

  free energy =  -0.143959713264E+04  energy without entropy=  -0.143952677718E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.92488-17267.29632-16947.50237  -125.90316  -214.52549  -339.47877
  Hartree  2488.73411  2522.34103  2769.13346  -124.91878  -179.06006  -269.40998
  E(xc)   -3990.27738 -3987.71304 -3988.36971     0.37363     2.19271    -4.78279
  Local    2441.99404  2437.76402  1871.57378   250.18347   385.96463   619.61247
  n-local -2667.20300 -2667.20300 -2667.20300     0.00000     0.00000     0.00000
  augment  1410.48706  1410.48706  1410.48706     0.00000     0.00000     0.00000
  Kinetic 10480.05318 10492.15712 10494.74913     1.94167    -1.35801   -10.22944
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.76835   -35.09461   -32.76313     1.67683    -6.78622    -4.28851
  in kB     -30.38085   -24.92975   -23.27356     1.19115    -4.82065    -3.04638
  external pressure =      -26.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.51 kB
  Total+kin.   -14.045      -5.798      -2.685       0.130      -4.003      -3.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.59713264 eV

  energy  without entropy=    -1439.52677718  energy(sigma->0) =    -1439.57368082
 
 d Force = 0.3588058E-01[-0.103E+00, 0.175E+00]  d Energy = 0.3543121E-01 0.449E-03
 d Force = 0.1547907E+02[ 0.132E+02, 0.177E+02]  d Ewald  = 0.1547942E+02-0.350E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1427


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.597133  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.198445 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5392: real time    0.7809
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4641.05       4585.64

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3486: real time   15.8406


--------------------------------------- Iteration   2863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0619
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7525: real time    3.7531
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8799: real time    3.9053

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5301021E-02  (-0.5485836E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.5618953 magnetization 

  free energy =  -0.143959179602E+04  energy without entropy=  -0.143952000029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0619: real time    0.0867
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6256: real time    3.6259
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8077

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8165340E-02  (-0.8863085E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.5609189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.0500  2.0500  1.9263  1.7272  1.5771  1.5771  1.2529  1.2529  1.1169  1.1169
  0.9404  0.9404  0.8726  0.8726  0.6370  0.6370  0.7625  0.7625  0.6234  0.6234
  0.5491  0.5491  0.4353  0.4353  0.2616  0.3311  0.3311  0.3796  0.3796  0.4209
  0.4209  0.4297  0.4297  0.4307  0.3621  0.3621  0.3359  0.3359  0.3436

  free energy =  -0.143959996136E+04  energy without entropy=  -0.143952787342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0610
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3916: real time    3.3919
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5297: real time    3.5478

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3614570E-03  (-0.4625648E-03)
 number of electron     896.0000072 magnetization 
 augmentation part      199.5598418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.1416  1.9297  1.8392  1.8392  1.2636  1.2636  1.0467  1.0467  1.1300  1.1300
  0.8543  0.8543  0.7647  0.7647  0.5864  0.5864  0.6760  0.6760  0.5705  0.4963
  0.4963  0.4382  0.4382  0.3024  0.3024  0.2764  0.3891  0.3891  0.3013  0.3228
  0.4804  0.4206  0.4206  0.4175  0.3662

  free energy =  -0.143960032281E+04  energy without entropy=  -0.143952842152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2863(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0756
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2648: real time    2.2650
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3415: real time    2.3686

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3013898E-04  (-0.4708577E-04)
 number of electron     896.0000072 magnetization 
 augmentation part      199.5598418 magnetization 

  free energy =  -0.143960035295E+04  energy without entropy=  -0.143952841731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.21586-17282.10362-16941.22878  -124.00672  -225.01201  -352.24848
  Hartree  2481.84540  2509.57995  2773.21859  -125.23074  -185.70602  -277.09067
  E(xc)   -3990.38622 -3987.89223 -3988.41988     0.38933     1.91709    -4.81045
  Local    2455.57383  2464.53864  1860.85847   248.65185   403.58132   640.76117
  n-local -2666.97106 -2666.97106 -2666.97106     0.00000     0.00000     0.00000
  augment  1410.61528  1410.61528  1410.61528     0.00000     0.00000     0.00000
  Kinetic 10479.34243 10493.28387 10494.59486     2.31021    -1.25525   -11.10272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.82768   -34.58067   -32.96400     2.11393    -6.47487    -4.49115
  in kB     -30.42300   -24.56466   -23.41625     1.50165    -4.59948    -3.19033
  external pressure =      -26.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.46 kB
  Total+kin.   -14.003      -5.546      -2.824       0.416      -3.867      -3.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.60035295 eV

  energy  without entropy=    -1439.52841731  energy(sigma->0) =    -1439.57637440
 
 d Force = 0.3563561E-02[-0.134E+00, 0.141E+00]  d Energy = 0.3220314E-02 0.343E-03
 d Force = 0.1482417E+02[ 0.125E+02, 0.171E+02]  d Ewald  = 0.1482433E+02-0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1381


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.600353  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.201666 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5253: real time    0.5920
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4638.52       4581.84

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4672: real time   15.7377


--------------------------------------- Iteration   2864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0718
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7888: real time    3.7892
       DOS:  cpu time    0.0019: real time    0.0051
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9177: real time    3.9545

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3400204E-01  (-0.5701360E-02)
 number of electron     895.9999835 magnetization 
 augmentation part      199.5674175 magnetization 

  free energy =  -0.143956632077E+04  energy without entropy=  -0.143949053175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0886
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5775: real time    3.5779
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7190: real time    3.7620

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8797522E-02  (-0.9465901E-02)
 number of electron     895.9999835 magnetization 
 augmentation part      199.5631250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2376  1.8436  1.8436  1.8411  1.3800  1.2636  1.2636  1.3031  1.0774  1.0774
  0.9480  0.9480  0.8647  0.8647  0.5731  0.5731  0.6568  0.6568  0.6755  0.5879
  0.5248  0.5248  0.4240  0.4240  0.3110  0.3110  0.2733  0.4794  0.4455  0.4455
  0.3022  0.3762  0.3762  0.3300  0.4143  0.4143  0.3670

  free energy =  -0.143957511830E+04  energy without entropy=  -0.143949959277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0613
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4749: real time    3.4751
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6042: real time    3.6323

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3985773E-03  (-0.4909608E-03)
 number of electron     895.9999835 magnetization 
 augmentation part      199.5632472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.1704  1.9160  1.9160  1.7326  1.7326  1.2776  1.2316  1.2316  1.1101  1.1101
  0.9314  0.9314  0.8624  0.8624  0.7200  0.7200  0.5500  0.5500  0.6619  0.6619
  0.5302  0.5302  0.5778  0.2561  0.4231  0.4231  0.3177  0.3177  0.3139  0.3139
  0.4803  0.3829  0.3829  0.3678  0.4108  0.4108  0.4294  0.4294

  free energy =  -0.143957551687E+04  energy without entropy=  -0.143950004817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2864(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2593: real time    2.2596
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3291: real time    2.3497

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3631940E-04  (-0.5096926E-04)
 number of electron     895.9999835 magnetization 
 augmentation part      199.5632472 magnetization 

  free energy =  -0.143957555319E+04  energy without entropy=  -0.143950011731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.31998-17296.49838-16934.78159  -121.74720  -235.48955  -364.33341
  Hartree  2475.73704  2497.09923  2777.29549  -125.19686  -192.62213  -284.30671
  E(xc)   -3990.51551 -3988.09960 -3988.49921     0.42367     1.60780    -4.83438
  Local    2468.28256  2490.81134  1850.15606   246.47324   421.50211   660.61176
  n-local -2666.82087 -2666.82087 -2666.82087     0.00000     0.00000     0.00000
  augment  1410.71216  1410.71216  1410.71216     0.00000     0.00000     0.00000
  Kinetic 10478.79835 10494.44235 10494.54278     2.62073    -0.99260   -11.83030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.75773   -33.98524   -33.02665     2.57359    -5.99437    -4.69303
  in kB     -30.37331   -24.14170   -23.46075     1.82817    -4.25815    -3.33373
  external pressure =      -25.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.32 kB
  Total+kin.   -13.872      -5.209      -2.884       0.715      -3.644      -3.475


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.57555319 eV

  energy  without entropy=    -1439.50011731  energy(sigma->0) =    -1439.55040790
 
 d Force =-0.2440845E-01[-0.160E+00, 0.112E+00]  d Energy =-0.2479976E-01 0.391E-03
 d Force = 0.1405190E+02[ 0.118E+02, 0.163E+02]  d Ewald  = 0.1405185E+02 0.499E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.575553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.176866 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5250: real time    0.6136
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4636.69       4580.86

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5065: real time   15.8273


--------------------------------------- Iteration   2865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0738
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.7828: real time    3.7831
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0599: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    3.9472

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6012757E-01  (-0.7166511E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5708811 magnetization 

  free energy =  -0.143951538930E+04  energy without entropy=  -0.143943514130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0592
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5596: real time    3.5599
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6954: real time    3.7134

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1051194E-01  (-0.1110786E-01)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5676717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.1857  1.8562  1.8562  1.7208  1.5153  1.5153  1.1702  1.1702  1.0023  1.0023
  0.8795  0.8191  0.8191  0.6747  0.6747  0.5954  0.5954  0.6167  0.6167  0.2547
  0.2547  0.4200  0.4200  0.2973  0.5059  0.3956  0.3956  0.4744  0.4429  0.4429
  0.4297  0.3852  0.3852  0.3659  0.3659

  free energy =  -0.143952590125E+04  energy without entropy=  -0.143944584367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0669
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4970: real time    3.4974
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6374: real time    3.6590

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4542909E-03  (-0.5545924E-03)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5681612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1850  1.8612  1.8612  1.6901  1.5562  1.5562  1.2044  1.2044  1.0196  1.0196
  0.8905  0.8157  0.8157  0.6700  0.6700  0.6069  0.6069  0.6141  0.6141  0.2481
  0.2481  0.4198  0.4198  0.5009  0.5009  0.4998  0.4998  0.2975  0.3997  0.3997
  0.3543  0.3543  0.4070  0.4070  0.3686  0.3796

  free energy =  -0.143952635554E+04  energy without entropy=  -0.143944630198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2865(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2967: real time    2.2970
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3681: real time    2.3851

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4324357E-04  (-0.5744088E-04)
 number of electron     895.9999620 magnetization 
 augmentation part      199.5681612 magnetization 

  free energy =  -0.143952639878E+04  energy without entropy=  -0.143944632595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.14281-17310.46191-16928.16761  -119.14062  -245.96967  -375.73423
  Hartree  2469.83693  2484.98320  2781.47834  -125.09374  -199.88348  -290.93357
  E(xc)   -3990.65817 -3988.32640 -3988.59812     0.47308     1.27416    -4.85420
  Local    2480.51000  2516.36536  1839.25976   243.91721   439.83609   679.00704
  n-local -2666.74094 -2666.74094 -2666.74094     0.00000     0.00000     0.00000
  augment  1410.78802  1410.78802  1410.78802     0.00000     0.00000     0.00000
  Kinetic 10478.44208 10495.63437 10494.59925     2.88303    -0.59659   -12.41636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.59635   -33.38977   -33.01277     3.03895    -5.33948    -4.93132
  in kB     -30.25867   -23.71870   -23.45089     2.15875    -3.79294    -3.50301
  external pressure =      -25.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.15 kB
  Total+kin.   -13.680      -4.847      -2.910       1.018      -3.327      -3.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.52639878 eV

  energy  without entropy=    -1439.44632595  energy(sigma->0) =    -1439.49970784
 
 d Force =-0.4890892E-01[-0.184E+00, 0.860E-01]  d Energy =-0.4915441E-01 0.245E-03
 d Force = 0.1317229E+02[ 0.109E+02, 0.155E+02]  d Ewald  = 0.1317207E+02 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.526399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.127711 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5287: real time    0.6004
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36843.19 KBytes
  max/ min on nodes  :       4633.45       4578.47

    ORTHCH:  cpu time    0.2580: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5518: real time   15.8338


--------------------------------------- Iteration   2866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0968
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7587: real time    3.7591
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8850: real time    3.9455

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8218445E-01  (-0.7667854E-02)
 number of electron     895.9999590 magnetization 
 augmentation part      199.5752039 magnetization 

  free energy =  -0.143944417108E+04  energy without entropy=  -0.143935960468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0946
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5769: real time    3.5772
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7070: real time    3.7668

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1076533E-01  (-0.1135573E-01)
 number of electron     895.9999590 magnetization 
 augmentation part      199.5721309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.2256  1.7938  1.7938  1.6352  1.6352  1.5179  1.5179  1.0948  1.0201  1.0201
  0.8444  0.8444  0.6558  0.6558  0.7975  0.7911  0.7911  0.5847  0.5847  0.6196
  0.6196  0.2474  0.2474  0.4185  0.4185  0.2989  0.4883  0.4883  0.4414  0.4414
  0.3910  0.3910  0.3428  0.3428  0.3694  0.3694  0.3924  0.4442

  free energy =  -0.143945493641E+04  energy without entropy=  -0.143937039971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0784
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.4687: real time    3.4691
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6084: real time    3.6429

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4680597E-03  (-0.5530048E-03)
 number of electron     895.9999590 magnetization 
 augmentation part      199.5731266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.2653  1.8844  1.8844  1.5987  1.5987  1.5028  1.5028  1.0777  1.0173  1.0173
  0.8886  0.8452  0.8452  0.7380  0.7380  0.7419  0.7419  0.5781  0.5781  0.5876
  0.5876  0.1774  0.4176  0.4176  0.5314  0.5314  0.2724  0.4540  0.4540  0.3872
  0.3872  0.3293  0.3293  0.3694  0.3694  0.3439  0.4509  0.4509  0.3925

  free energy =  -0.143945540447E+04  energy without entropy=  -0.143937092198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2866(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0628
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3091: real time    2.3093
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3720: real time    2.3999

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4300154E-04  (-0.5486791E-04)
 number of electron     895.9999590 magnetization 
 augmentation part      199.5731266 magnetization 

  free energy =  -0.143945544747E+04  energy without entropy=  -0.143937092907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0648: real time    0.0648
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.58660-17323.97019-16921.41357  -116.21128  -256.45879  -386.45527
  Hartree  2464.89000  2473.20411  2785.71036  -124.72378  -207.29285  -297.10538
  E(xc)   -3990.81320 -3988.56731 -3988.70755     0.53488     0.91998    -4.87140
  Local    2491.44810  2541.30535  1828.32582   240.77809   458.36019   696.06456
  n-local -2666.72404 -2666.72404 -2666.72404     0.00000     0.00000     0.00000
  augment  1410.84845  1410.84845  1410.84845     0.00000     0.00000     0.00000
  Kinetic 10478.28593 10496.83443 10494.68926     3.11045    -0.08275   -12.84793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.28285   -32.70068   -32.90275     3.48835    -4.55421    -5.21543
  in kB     -30.03597   -23.22919   -23.37274     2.47798    -3.23512    -3.70482
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.89 kB
  Total+kin.   -13.383      -4.393      -2.887       1.312      -2.947      -3.530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.45544747 eV

  energy  without entropy=    -1439.37092907  energy(sigma->0) =    -1439.42727467
 
 d Force =-0.7055232E-01[-0.205E+00, 0.636E-01]  d Energy =-0.7095131E-01 0.399E-03
 d Force = 0.1219816E+02[ 0.989E+01, 0.145E+02]  d Ewald  = 0.1219779E+02 0.368E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1492


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.455447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.056760 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5340: real time    0.6022
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4635.28       4578.33

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5355: real time   16.4597


--------------------------------------- Iteration   2867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0594
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8017: real time    3.8021
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0603
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9277: real time    3.9530

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1010973E+00  (-0.6957561E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.5809174 magnetization 

  free energy =  -0.143935430720E+04  energy without entropy=  -0.143926640589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0782
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5922: real time    3.5925
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7350: real time    3.7649

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9974710E-02  (-0.1055607E-01)
 number of electron     895.9999764 magnetization 
 augmentation part      199.5774296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  1.9545  1.9545  1.6670  1.6670  1.5388  1.3935  1.3935  1.1423  1.1423  0.9132
  0.9132  0.8153  0.8153  0.1227  0.6675  0.6675  0.5558  0.5558  0.5249  0.5249
  0.6309  0.4470  0.4470  0.4672  0.4672  0.3889  0.3889  0.3179  0.3306  0.3306
  0.3900  0.3900  0.3754  0.4232  0.4232  0.4068

  free energy =  -0.143936428191E+04  energy without entropy=  -0.143927675175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0802
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5149: real time    3.5152
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6580: real time    3.6912

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4274208E-03  (-0.5313434E-03)
 number of electron     895.9999764 magnetization 
 augmentation part      199.5778765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  1.9860  1.9860  1.6769  1.6769  1.6510  1.3502  1.3502  1.1191  1.1191  1.0658
  0.8597  0.8597  0.8608  0.5945  0.5945  0.1229  0.6455  0.6455  0.5289  0.5289
  0.6342  0.4488  0.4488  0.4903  0.3917  0.3917  0.4447  0.4447  0.3187  0.3284
  0.3284  0.3769  0.3769  0.3704  0.4329  0.4329  0.4216

  free energy =  -0.143936470933E+04  energy without entropy=  -0.143927707165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2867(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0628
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3347: real time    2.3349
       DOS:  cpu time    0.0018: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    2.4057: real time    2.4290

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3571685E-04  (-0.5694692E-04)
 number of electron     895.9999764 magnetization 
 augmentation part      199.5778765 magnetization 

  free energy =  -0.143936474505E+04  energy without entropy=  -0.143927721961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.55170-17336.99450-16914.56358  -112.98683  -266.95712  -396.50236
  Hartree  2460.53290  2461.76986  2790.04869  -124.16900  -214.97073  -302.64584
  E(xc)   -3990.97624 -3988.81509 -3988.82164     0.61017     0.55258    -4.88431
  Local    2501.30995  2565.52586  1817.26546   237.16506   477.20149   711.60642
  n-local -2666.69130 -2666.69130 -2666.69130     0.00000     0.00000     0.00000
  augment  1410.89624  1410.89624  1410.89624     0.00000     0.00000     0.00000
  Kinetic 10478.30883 10498.01447 10494.79260     3.30103     0.49044   -13.13843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.80280   -31.92593   -32.70501     3.92042    -3.68334    -5.56452
  in kB     -29.69496   -22.67885   -23.23227     2.78490    -2.61649    -3.95280
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.55 kB
  Total+kin.   -12.972      -3.855      -2.818       1.599      -2.531      -3.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36474505 eV

  energy  without entropy=    -1439.27721961  energy(sigma->0) =    -1439.33556990
 
 d Force =-0.9030533E-01[-0.224E+00, 0.435E-01]  d Energy =-0.9070243E-01 0.397E-03
 d Force = 0.1113999E+02[ 0.882E+01, 0.135E+02]  d Ewald  = 0.1113949E+02 0.501E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1476


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.364745  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.966058 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5258: real time    0.6174
    FEWALD:  cpu time    0.0084: real time    0.0093

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4633.88       4581.56

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6794: real time   16.0042


--------------------------------------- Iteration   2868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0752
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7971: real time    3.7975
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9233: real time    3.9631

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1196187E+00  (-0.7651346E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5859796 magnetization 

  free energy =  -0.143924509066E+04  energy without entropy=  -0.143915659063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0683
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5767: real time    3.5770
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7073: real time    3.7418

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9758150E-02  (-0.1033357E-01)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5825362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  1.9268  1.9268  1.6442  1.6442  1.5274  1.5274  1.5099  1.1573  1.1573  1.0704
  0.9346  0.9346  0.8640  0.6614  0.6614  0.1331  0.6458  0.6458  0.5349  0.5349
  0.4765  0.4765  0.6188  0.5638  0.2694  0.3981  0.3981  0.4852  0.4310  0.4310
  0.3196  0.3196  0.3781  0.3781  0.3515  0.3705  0.4520  0.4272  0.4272

  free energy =  -0.143925484881E+04  energy without entropy=  -0.143916642913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0715
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4901: real time    3.4904
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6190: real time    3.6563

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4561318E-03  (-0.5278270E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5837009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  1.8554  1.8161  1.8161  1.6754  1.6754  1.2361  1.1227  1.1227  1.0599  0.8974
  0.8974  0.8138  0.8138  0.0881  0.5774  0.5774  0.6048  0.6048  0.6282  0.5887
  0.4991  0.4991  0.2621  0.4032  0.4032  0.4718  0.4718  0.3209  0.3500  0.3500
  0.4223  0.4223  0.3832  0.3832  0.3835

  free energy =  -0.143925530494E+04  energy without entropy=  -0.143916692021E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2868(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0626
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3238: real time    2.3241
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3869: real time    2.4147

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4667438E-04  (-0.5608856E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5837009 magnetization 

  free energy =  -0.143925535161E+04  energy without entropy=  -0.143916689222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5647: real time    0.5656
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.94077-17349.50187-16907.67841  -109.49928  -277.45669  -405.88105
  Hartree  2456.77075  2450.87048  2794.20946  -123.37716  -222.71484  -307.80191
  E(xc)   -3991.14316 -3989.06029 -3988.93297     0.69575     0.17987    -4.89248
  Local    2509.99792  2588.81168  1806.44167   233.03101   496.13694   725.90226
  n-local -2666.69523 -2666.69523 -2666.69523     0.00000     0.00000     0.00000
  augment  1410.93582  1410.93582  1410.93582     0.00000     0.00000     0.00000
  Kinetic 10478.53605 10499.16539 10494.93171     3.46521     1.09507   -13.28356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.17009   -31.10549   -32.41942     4.31553    -2.75965    -5.95674
  in kB     -29.24551   -22.09604   -23.02940     3.06557    -1.96034    -4.23142
  external pressure =      -24.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.14 kB
  Total+kin.   -12.456      -3.262      -2.704       1.866      -2.099      -3.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.25535161 eV

  energy  without entropy=    -1439.16689222  energy(sigma->0) =    -1439.22586515
 
 d Force =-0.1092115E+00[-0.243E+00, 0.247E-01]  d Energy =-0.1093934E+00 0.182E-03
 d Force = 0.1001259E+02[ 0.769E+01, 0.123E+02]  d Ewald  = 0.1001198E+02 0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.255352  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.856664 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5266: real time    0.5857
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4632.89       4583.11

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5826: real time   15.8876


--------------------------------------- Iteration   2869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0599
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7880: real time    3.7883
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9121: real time    3.9370

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1379291E+00  (-0.5865057E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5916569 magnetization 

  free energy =  -0.143911737586E+04  energy without entropy=  -0.143903023099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0721
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5954: real time    3.5958
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7395: real time    3.7614

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9343204E-02  (-0.9921369E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5895598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  1.8469  1.8469  1.8305  1.7136  1.7136  1.2215  1.2215  1.2508  1.0225  1.0225
  0.8404  0.8404  0.6932  0.6932  0.7978  0.7978  0.0934  0.5852  0.5852  0.5690
  0.4919  0.4919  0.4335  0.4335  0.4891  0.4891  0.2733  0.4290  0.4290  0.3097
  0.3966  0.3966  0.3310  0.3788  0.3788  0.3651  0.3651

  free energy =  -0.143912671907E+04  energy without entropy=  -0.143903955571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0707
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4806: real time    3.4809
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6169: real time    3.6464

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4278445E-03  (-0.5119763E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5900295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7587
  1.8473  1.8473  1.8263  1.7052  1.7052  1.2891  1.2891  1.2834  1.0441  1.0441
  0.9463  0.9463  0.6865  0.6865  0.7662  0.7662  0.0925  0.6043  0.6043  0.5135
  0.5135  0.5684  0.4119  0.4119  0.4730  0.4730  0.2827  0.2827  0.3178  0.3541
  0.3541  0.3865  0.3865  0.4636  0.3783  0.4211  0.4211  0.4357

  free energy =  -0.143912714691E+04  energy without entropy=  -0.143904024406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2869(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0624: real time    0.0859
    SETDIJ:  cpu time    0.0255: real time    0.0262
     EDDAV:  cpu time    2.2314: real time    2.2317
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3210: real time    2.3455

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3925680E-04  (-0.5427200E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5900295 magnetization 

  free energy =  -0.143912718617E+04  energy without entropy=  -0.143904018473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5580: real time    0.5584
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.66075-17361.45405-16900.83375  -105.78463  -287.94106  -414.59434
  Hartree  2453.99511  2440.61636  2798.46776  -122.36860  -230.61315  -312.17022
  E(xc)   -3991.30837 -3989.30014 -3989.03367     0.79090    -0.18802    -4.89280
  Local    2517.08279  2611.07796  1795.68972   228.40777   515.27407   738.55537
  n-local -2666.74098 -2666.74098 -2666.74098     0.00000     0.00000     0.00000
  augment  1410.98848  1410.98848  1410.98848     0.00000     0.00000     0.00000
  Kinetic 10478.91545 10500.28276 10495.08437     3.60263     1.67099   -13.30591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.35975   -30.16109   -32.00955     4.64806    -1.79717    -6.40791
  in kB     -28.66988   -21.42518   -22.73824     3.30179    -1.27664    -4.55191
  external pressure =      -24.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.63 kB
  Total+kin.   -11.820      -2.562      -2.517       2.096      -1.656      -3.831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.12718617 eV

  energy  without entropy=    -1439.04018473  energy(sigma->0) =    -1439.09818569
 
 d Force =-0.1279227E+00[-0.262E+00, 0.605E-02]  d Energy =-0.1281654E+00 0.243E-03
 d Force = 0.8828100E+01[ 0.651E+01, 0.111E+02]  d Ewald  = 0.8827470E+01 0.630E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.127186  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.728499 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5292: real time    0.6697
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4633.03       4584.23

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5259: real time   15.8653


--------------------------------------- Iteration   2870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.1135
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7743: real time    3.7747
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8984: real time    3.9777

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1552467E+00  (-0.4706747E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.5994993 magnetization 

  free energy =  -0.143897190024E+04  energy without entropy=  -0.143888782809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6129: real time    3.6136
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7499: real time    3.7698

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7778761E-02  (-0.8340829E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.5975238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  1.8909  1.8127  1.8127  1.5647  1.5647  1.3369  1.3369  1.2497  1.0693  1.0693
  0.7025  0.7025  0.7618  0.7618  0.7446  0.1444  0.5933  0.5933  0.6155  0.6155
  0.6098  0.3961  0.3961  0.2609  0.3093  0.3093  0.4267  0.4267  0.4722  0.4722
  0.3801  0.3801  0.4341  0.4157  0.3789

  free energy =  -0.143897967900E+04  energy without entropy=  -0.143889572850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0803
    SETDIJ:  cpu time    0.0254: real time    0.0281
     EDDAV:  cpu time    3.4368: real time    3.4372
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5774: real time    3.6149

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3174657E-03  (-0.4572162E-03)
 number of electron     896.0000393 magnetization 
 augmentation part      199.5961641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.0150  1.8675  1.8675  1.4957  1.4957  1.4105  1.4105  1.2996  1.0577  1.0577
  0.8439  0.8439  0.6389  0.6389  0.1481  0.6456  0.6456  0.7167  0.6633  0.6633
  0.5381  0.5381  0.3948  0.3948  0.2940  0.2940  0.5145  0.4249  0.4249  0.3132
  0.3723  0.3723  0.3928  0.4311  0.4311  0.4440

  free energy =  -0.143897999647E+04  energy without entropy=  -0.143889631893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2870(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0848
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2326: real time    2.2341
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3133: real time    2.3446

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1016038E-04  (-0.5571817E-04)
 number of electron     896.0000393 magnetization 
 augmentation part      199.5961641 magnetization 

  free energy =  -0.143898000663E+04  energy without entropy=  -0.143889621909E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.2077: real time    0.2078
    FORCOR:  cpu time    0.0668: real time    0.0670
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.62700-17372.80393-16894.11696  -101.88001  -298.38629  -422.64195
  Hartree  2451.67975  2430.57702  2802.88677  -121.22214  -238.68739  -316.10338
  E(xc)   -3991.48748 -3989.53979 -3989.13370     0.89726    -0.54864    -4.88846
  Local    2522.86345  2632.58447  1784.89852   223.44587   534.57503   749.95294
  n-local -2666.79242 -2666.79242 -2666.79242     0.00000     0.00000     0.00000
  augment  1411.00664  1411.00664  1411.00664     0.00000     0.00000     0.00000
  Kinetic 10479.45809 10501.32731 10495.24760     3.69894     2.19254   -13.20969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.53044   -29.27217   -31.63502     4.93991    -0.85475    -6.89054
  in kB     -28.08077   -20.79373   -22.47220     3.50910    -0.60718    -4.89475
  external pressure =      -23.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.14 kB
  Total+kin.   -11.174      -1.883      -2.369       2.307      -1.241      -3.974


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.98000663 eV

  energy  without entropy=    -1438.89621909  energy(sigma->0) =    -1438.95207745
 
 d Force =-0.1470547E+00[-0.282E+00,-0.124E-01]  d Energy =-0.1471795E+00 0.125E-03
 d Force = 0.7599729E+01[ 0.529E+01, 0.991E+01]  d Ewald  = 0.7599091E+01 0.637E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1217


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.980007  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.581319 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5180: real time    0.6160
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4632.75       4581.98

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4821: real time   15.8464


--------------------------------------- Iteration   2871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0958
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7758: real time    3.7764
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9008: real time    3.9618

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1736556E+00  (-0.4421682E-02)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6040110 magnetization 

  free energy =  -0.143880634082E+04  energy without entropy=  -0.143872650675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0787
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6066: real time    3.6077
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7342: real time    3.7808

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6660794E-02  (-0.7291090E-02)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6014055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.0298  1.9459  1.9459  1.5921  1.5295  1.5295  1.2582  1.2582  1.1448  1.1448
  0.9895  0.9895  0.6911  0.6911  0.7464  0.6977  0.6977  0.5973  0.5973  0.5734
  0.5734  0.2092  0.5723  0.4052  0.4052  0.3508  0.3508  0.3046  0.3046  0.4496
  0.4496  0.3143  0.3717  0.3717  0.4117  0.4117  0.4484  0.4140

  free energy =  -0.143881300161E+04  energy without entropy=  -0.143873367918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.1155
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3853: real time    3.3856
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5337: real time    3.5962

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2413830E-03  (-0.4211787E-03)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6020645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.0116  1.9640  1.9640  1.6530  1.5890  1.5890  1.1813  1.1813  1.2430  1.2430
  1.0523  1.0523  0.7158  0.7158  0.7045  0.7045  0.7450  0.5895  0.5895  0.5620
  0.5620  0.5610  0.3476  0.3476  0.2547  0.3905  0.3905  0.3536  0.3536  0.3121
  0.3121  0.4499  0.4499  0.3732  0.3732  0.4337  0.4337  0.4379  0.4142

  free energy =  -0.143881324300E+04  energy without entropy=  -0.143873355868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2871(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0659: real time    0.0910
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2038: real time    2.2041
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2976: real time    2.3237

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1326407E-06  (-0.5045184E-04)
 number of electron     896.0000353 magnetization 
 augmentation part      199.6020645 magnetization 

  free energy =  -0.143881324313E+04  energy without entropy=  -0.143873370465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.76836-17383.49831-16887.62514   -97.82273  -308.76220  -430.01865
  Hartree  2450.78884  2421.10617  2806.91036  -119.51651  -246.76522  -319.45150
  E(xc)   -3991.68552 -3989.78420 -3989.23988     1.01639    -0.89538    -4.87841
  Local    2526.34159  2653.01421  1774.73701   217.72488   553.82498   759.93650
  n-local -2666.93210 -2666.93210 -2666.93210     0.00000     0.00000     0.00000
  augment  1410.95704  1410.95704  1410.95704     0.00000     0.00000     0.00000
  Kinetic 10480.12876 10502.28371 10495.42798     3.73989     2.63842   -13.00182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.80124   -28.48496   -31.39621     5.14192     0.04061    -7.41389
  in kB     -27.56278   -20.23452   -22.30256     3.65261     0.02885    -5.26651
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.73 kB
  Total+kin.   -10.604      -1.261      -2.328       2.463      -0.867      -4.139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.81324313 eV

  energy  without entropy=    -1438.73370465  energy(sigma->0) =    -1438.78673030
 
 d Force =-0.1665750E+00[-0.301E+00,-0.318E-01]  d Energy =-0.1667635E+00 0.189E-03
 d Force = 0.6344450E+01[ 0.404E+01, 0.865E+01]  d Ewald  = 0.6343825E+01 0.625E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.813243  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.414556 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5344: real time    0.6436
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4631.77       4584.38

    ORTHCH:  cpu time    0.2601: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4359: real time   15.8457


--------------------------------------- Iteration   2872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0864
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7565: real time    3.7568
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8838: real time    3.9333

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1928561E+00  (-0.4605986E-02)
 number of electron     896.0000318 magnetization 
 augmentation part      199.6082829 magnetization 

  free energy =  -0.143862038692E+04  energy without entropy=  -0.143854577976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0657
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6491: real time    3.6494
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8101

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6898165E-02  (-0.7617833E-02)
 number of electron     896.0000318 magnetization 
 augmentation part      199.6060234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.0064  2.0064  1.8368  1.8368  1.3792  1.3792  1.2586  1.2586  1.1271  1.1271
  0.8367  0.8367  0.6622  0.6622  0.7470  0.7470  0.7124  0.5472  0.5472  0.1970
  0.5284  0.5284  0.3457  0.3457  0.2950  0.2950  0.5005  0.4183  0.4183  0.3534
  0.4336  0.4336  0.4162  0.4162  0.4000  0.4148

  free energy =  -0.143862728509E+04  energy without entropy=  -0.143855161668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0748
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.4845: real time    3.4849
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6126: real time    3.6533

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2472516E-03  (-0.4972981E-03)
 number of electron     896.0000318 magnetization 
 augmentation part      199.6078096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0194  2.0194  1.8012  1.8012  1.3932  1.3932  1.2599  1.2599  1.1194  1.1194
  0.8786  0.8786  0.8301  0.8301  0.6712  0.6712  0.1967  0.6442  0.5249  0.5249
  0.5253  0.5253  0.5502  0.5502  0.2737  0.2965  0.2965  0.3778  0.3778  0.4000
  0.4000  0.4618  0.4247  0.4247  0.3608  0.4143  0.4011

  free energy =  -0.143862753234E+04  energy without entropy=  -0.143855239610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2872(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0892
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1732: real time    2.1734
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2483: real time    2.2910

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1994896E-04  (-0.5626492E-04)
 number of electron     896.0000318 magnetization 
 augmentation part      199.6078096 magnetization 

  free energy =  -0.143862755229E+04  energy without entropy=  -0.143855218286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2020: real time    0.2021
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.02549-17393.47736-16881.46454   -93.64842  -319.03256  -436.71364
  Hartree  2450.14619  2412.27865  2810.71714  -118.06664  -254.98705  -322.32470
  E(xc)   -3991.88824 -3990.02072 -3989.33660     1.14773    -1.22123    -4.85926
  Local    2528.66489  2672.15405  1765.13371   212.18945   573.13649   768.69747
  n-local -2667.15591 -2667.15591 -2667.15591     0.00000     0.00000     0.00000
  augment  1410.89755  1410.89755  1410.89755     0.00000     0.00000     0.00000
  Kinetic 10480.98872 10503.18500 10495.69953     3.73266     2.98825   -12.69594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.00376   -27.77022   -31.14060     5.35478     0.88390    -7.89608
  in kB     -26.99629   -19.72680   -22.12098     3.80381     0.62789    -5.60904
  external pressure =      -22.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.32 kB
  Total+kin.    -9.990      -0.676      -2.284       2.634      -0.531      -4.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.62755229 eV

  energy  without entropy=    -1438.55218286  energy(sigma->0) =    -1438.60242915
 
 d Force =-0.1855943E+00[-0.320E+00,-0.509E-01]  d Energy =-0.1856908E+00 0.965E-04
 d Force = 0.5076320E+01[ 0.277E+01, 0.738E+01]  d Ewald  = 0.5075730E+01 0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.627552  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.228865 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5209: real time    0.5806
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4633.03       4584.38

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4860: real time   15.8359


--------------------------------------- Iteration   2873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0677
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7629: real time    3.7633
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8890: real time    3.9208

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2121287E+00  (-0.5308869E-02)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6155359 magnetization 

  free energy =  -0.143841540361E+04  energy without entropy=  -0.143834307779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0793
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.6400: real time    3.6404
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7804: real time    3.8182

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7656112E-02  (-0.8357026E-02)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6130042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.0850  2.0850  1.8594  1.8594  1.3915  1.3915  1.2568  1.2568  1.1141  1.1141
  1.0050  1.0050  0.8416  0.8416  0.6636  0.6636  0.6151  0.6151  0.1912  0.6186
  0.5290  0.5290  0.5469  0.5469  0.5028  0.5028  0.2951  0.2951  0.3667  0.3667
  0.3340  0.3340  0.4729  0.4729  0.3679  0.3679  0.3914  0.3914  0.4321

  free energy =  -0.143842305972E+04  energy without entropy=  -0.143835145993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0699
    SETDIJ:  cpu time    0.0253: real time    0.0264
     EDDAV:  cpu time    3.4313: real time    3.4317
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5694: real time    3.5946

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3005918E-03  (-0.4637756E-03)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6131010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1227  2.1227  1.8179  1.8179  1.2509  1.2509  1.2848  1.2848  0.9857  0.9857
  0.6322  0.6322  0.7320  0.7320  0.7517  0.7517  0.6205  0.6205  0.4671  0.4671
  0.2148  0.2667  0.2667  0.5826  0.5095  0.5095  0.3617  0.3617  0.3318  0.3318
  0.3902  0.3902  0.4141  0.4238  0.4238

  free energy =  -0.143842336031E+04  energy without entropy=  -0.143835195555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2873(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0633
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1646: real time    2.1649
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2319: real time    2.2557

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2579908E-04  (-0.5241409E-04)
 number of electron     896.0000352 magnetization 
 augmentation part      199.6131010 magnetization 

  free energy =  -0.143842338611E+04  energy without entropy=  -0.143835198236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0640: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.36135-17402.67225-16875.74757   -89.39369  -329.15779  -442.71165
  Hartree  2450.64852  2404.15224  2814.62084  -116.23037  -263.06712  -324.60004
  E(xc)   -3992.10309 -3990.25594 -3989.43639     1.28609    -1.52504    -4.83426
  Local    2528.92812  2689.95473  1755.92395   206.14710   592.12188   776.08871
  n-local -2667.43031 -2667.43031 -2667.43031     0.00000     0.00000     0.00000
  augment  1410.81074  1410.81074  1410.81074     0.00000     0.00000     0.00000
  Kinetic 10481.98696 10503.96284 10495.99164     3.68669     3.23645   -12.30081
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.15188   -27.10943   -30.89856     5.49582     1.60839    -8.35804
  in kB     -26.39115   -19.25740   -21.94905     3.90400     1.14253    -5.93720
  external pressure =      -22.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.91 kB
  Total+kin.    -9.343      -0.119      -2.255       2.761      -0.278      -4.381


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.42338611 eV

  energy  without entropy=    -1438.35198236  energy(sigma->0) =    -1438.39958486
 
 d Force =-0.2038407E+00[-0.339E+00,-0.691E-01]  d Energy =-0.2041662E+00 0.325E-03
 d Force = 0.3814231E+01[ 0.152E+01, 0.611E+01]  d Ewald  = 0.3813703E+01 0.527E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1209


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.423386  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.024699 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5341: real time    0.6383
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4635.98       4583.53

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4187: real time   15.7632


--------------------------------------- Iteration   2874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7795: real time    3.7798
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9065: real time    3.9320

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2290552E+00  (-0.4817544E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6196799 magnetization 

  free energy =  -0.143819430508E+04  energy without entropy=  -0.143812698333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0872
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6383: real time    3.6386
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7931: real time    3.8208

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7358292E-02  (-0.7983003E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6188185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1197  2.1197  1.8538  1.8538  1.2730  1.2730  1.3005  1.3005  0.9875  0.9875
  0.7470  0.7470  0.7597  0.7597  0.7871  0.7871  0.5084  0.5084  0.6082  0.6082
  0.5843  0.5111  0.5111  0.2706  0.2706  0.3812  0.3812  0.4642  0.4413  0.4413
  0.4172  0.4172  0.3930  0.3257  0.3257  0.2821  0.2643

  free energy =  -0.143820166337E+04  energy without entropy=  -0.143813429367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3127: real time    3.3136
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4513: real time    3.4719

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2985025E-03  (-0.4258869E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6190823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.1243  2.1243  1.8672  1.8672  1.2746  1.2746  1.3017  1.3017  1.0359  1.0359
  0.8348  0.8348  0.7419  0.7419  0.7618  0.7618  0.5311  0.5311  0.6431  0.6431
  0.2291  0.2291  0.4639  0.4639  0.5569  0.5073  0.5073  0.2717  0.2992  0.2992
  0.3922  0.3922  0.4195  0.4195  0.4356  0.4356  0.3609  0.3950

  free energy =  -0.143820196187E+04  energy without entropy=  -0.143813431796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2874(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0621
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1427: real time    2.1430
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2131: real time    2.2326

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2342557E-04  (-0.4729749E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6190823 magnetization 

  free energy =  -0.143820198530E+04  energy without entropy=  -0.143813448612E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.75828-17411.00281-16870.59217   -85.09046  -339.09561  -447.99066
  Hartree  2451.70498  2396.80097  2817.98092  -114.36403  -271.05720  -326.26009
  E(xc)   -3992.32400 -3990.48428 -3989.52805     1.43525    -1.80194    -4.80514
  Local    2527.68202  2706.16776  1747.81334   200.01845   610.81501   782.12160
  n-local -2667.80796 -2667.80796 -2667.80796     0.00000     0.00000     0.00000
  augment  1410.70315  1410.70315  1410.70315     0.00000     0.00000     0.00000
  Kinetic 10483.17542 10504.66583 10496.35232     3.60011     3.39162   -11.81465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.25615   -26.58882   -30.70992     5.59932     2.25188    -8.74894
  in kB     -25.75485   -18.88759   -21.81504     3.97752     1.59964    -6.21488
  external pressure =      -22.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.53 kB
  Total+kin.    -8.669       0.348      -2.268       2.867      -0.073      -4.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20198530 eV

  energy  without entropy=    -1438.13448612  energy(sigma->0) =    -1438.17948557
 
 d Force =-0.2208967E+00[-0.355E+00,-0.865E-01]  d Energy =-0.2214008E+00 0.504E-03
 d Force = 0.2572888E+01[ 0.292E+00, 0.485E+01]  d Ewald  = 0.2572417E+01 0.470E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1599


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.201985  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.803298 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5343: real time    0.6741
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4637.67       4583.67

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3225: real time   15.6707


--------------------------------------- Iteration   2875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.8307: real time    3.8311
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9570: real time    3.9878

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2436487E+00  (-0.4404890E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.6247379 magnetization 

  free energy =  -0.143795831322E+04  energy without entropy=  -0.143789549966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0680
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6496: real time    3.6499
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6764658E-02  (-0.7434958E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.6264083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1986  2.1986  1.7385  1.7385  1.6062  1.2534  1.1251  1.1251  0.9897  0.9478
  0.9478  0.7812  0.7812  0.6663  0.6663  0.4851  0.4851  0.2363  0.2363  0.5702
  0.5702  0.3640  0.3640  0.4959  0.4959  0.5267  0.5267  0.4604  0.4604  0.2978
  0.3369  0.3369  0.3560  0.4091  0.4822

  free energy =  -0.143796507787E+04  energy without entropy=  -0.143790242526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0642
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.3638: real time    3.3641
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5018: real time    3.5234

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2584776E-03  (-0.3954509E-03)
 number of electron     896.0000330 magnetization 
 augmentation part      199.6254842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.2255  2.2255  1.7606  1.7606  1.5575  1.2648  1.1262  1.1262  1.0028  0.9184
  0.9184  0.7593  0.7593  0.7777  0.7777  0.5103  0.5103  0.6291  0.6291  0.6553
  0.5051  0.5051  0.2582  0.2582  0.3480  0.3480  0.4711  0.4711  0.2810  0.4263
  0.4263  0.4258  0.3892  0.3892  0.3666  0.3666

  free energy =  -0.143796533635E+04  energy without entropy=  -0.143790268477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2875(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0770
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2150: real time    2.2153
       DOS:  cpu time    0.0017: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2819: real time    2.3210

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.8580864E-05  (-0.4808702E-04)
 number of electron     896.0000330 magnetization 
 augmentation part      199.6254842 magnetization 

  free energy =  -0.143796532777E+04  energy without entropy=  -0.143790247464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.22318-17418.37759-16866.12358   -80.76805  -348.80316  -452.52317
  Hartree  2453.46187  2390.25748  2820.91374  -112.36719  -278.84151  -327.51064
  E(xc)   -3992.53666 -3990.69076 -3989.59882     1.59052    -2.05586    -4.77160
  Local    2524.85415  2720.76158  1740.86451   193.69393   628.97343   786.98784
  n-local -2668.29930 -2668.29930 -2668.29930     0.00000     0.00000     0.00000
  augment  1410.61461  1410.61461  1410.61461     0.00000     0.00000     0.00000
  Kinetic 10484.55465 10505.28224 10496.75288     3.48505     3.48912   -11.26547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.20533   -26.08320   -30.50743     5.63425     2.76201    -9.08303
  in kB     -25.00840   -18.52841   -21.67121     4.00234     1.96202    -6.45221
  external pressure =      -21.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.12 kB
  Total+kin.    -7.890       0.811      -2.272       2.928       0.050      -4.462


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.96532777 eV

  energy  without entropy=    -1437.90247464  energy(sigma->0) =    -1437.94437673
 
 d Force =-0.2358703E+00[-0.370E+00,-0.102E+00]  d Energy =-0.2366575E+00 0.787E-03
 d Force = 0.1371359E+01[-0.896E+00, 0.364E+01]  d Ewald  = 0.1370970E+01 0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.965328  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.566640 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5224: real time    0.6130
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4639.36       4584.52

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4407: real time   15.8068


--------------------------------------- Iteration   2876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1053
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.7049: real time    3.7053
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8343: real time    3.9028

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2556186E+00  (-0.3814556E-02)
 number of electron     896.0000286 magnetization 
 augmentation part      199.6351223 magnetization 

  free energy =  -0.143770971780E+04  energy without entropy=  -0.143765252919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0704
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6358: real time    3.6363
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.8030

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6302640E-02  (-0.7081771E-02)
 number of electron     896.0000286 magnetization 
 augmentation part      199.6386746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.2355  2.2355  1.7479  1.7479  1.5869  1.2577  1.2577  1.0949  1.0949  0.8993
  0.8993  0.9738  0.8188  0.8188  0.6579  0.6579  0.6237  0.6237  0.6955  0.6955
  0.5116  0.5116  0.4172  0.4172  0.2935  0.2935  0.3722  0.3722  0.4738  0.4738
  0.2557  0.3675  0.3675  0.3367  0.3367  0.3491  0.4295  0.4295

  free energy =  -0.143771602044E+04  energy without entropy=  -0.143765862355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0752
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.2634: real time    3.2638
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.3962: real time    3.4369

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.1794318E-03  (-0.3813992E-03)
 number of electron     896.0000286 magnetization 
 augmentation part      199.6371907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.2916  2.2916  1.7361  1.7361  1.5169  1.3056  1.3056  1.1798  1.1798  0.9539
  0.9539  0.9734  0.8089  0.8089  0.7134  0.7134  0.6304  0.6304  0.4867  0.4867
  0.6863  0.5420  0.5137  0.5137  0.3654  0.3654  0.2866  0.2866  0.2581  0.4637
  0.4637  0.3946  0.3946  0.4441  0.4441  0.3606  0.3606  0.3477  0.4105

  free energy =  -0.143771619987E+04  energy without entropy=  -0.143765906103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2876(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1273: real time    2.1276
       DOS:  cpu time    0.0020: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    2.1878: real time    2.2297

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.4466368E-05  (-0.4502564E-04)
 number of electron     896.0000286 magnetization 
 augmentation part      199.6371907 magnetization 

  free energy =  -0.143771620433E+04  energy without entropy=  -0.143765913635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1953: real time    0.1953
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.78210-17424.70040-16862.47006   -76.45160  -358.24176  -456.27951
  Hartree  2456.22562  2384.98189  2823.61116  -109.92617  -286.28097  -328.22405
  E(xc)   -3992.72052 -3990.85472 -3989.63104     1.74289    -2.28559    -4.74144
  Local    2520.34890  2733.30468  1735.14972   186.82834   646.33625   790.54939
  n-local -2668.93525 -2668.93525 -2668.93525     0.00000     0.00000     0.00000
  augment  1410.59322  1410.59322  1410.59322     0.00000     0.00000     0.00000
  Kinetic 10486.13191 10505.81900 10497.19083     3.37552     3.53186   -10.63150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.76969   -25.42307   -30.12289     5.56898     3.05979    -9.32711
  in kB     -23.98858   -18.05949   -21.39804     3.95597     2.17354    -6.62559
  external pressure =      -21.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.53 kB
  Total+kin.    -6.842       1.389      -2.145       2.920       0.042      -4.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.71620433 eV

  energy  without entropy=    -1437.65913635  energy(sigma->0) =    -1437.69718167
 
 d Force =-0.2486187E+00[-0.383E+00,-0.115E+00]  d Energy =-0.2491234E+00 0.505E-03
 d Force = 0.2284389E+00[-0.202E+01, 0.248E+01]  d Ewald  = 0.2281165E+00 0.322E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.716204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.317517 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5216: real time    0.6010
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36882.56 KBytes
  max/ min on nodes  :       4640.34       4586.48

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.1245: real time   15.4971


--------------------------------------- Iteration   2877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0915
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7738: real time    3.7741
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8984: real time    3.9541

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2644069E+00  (-0.4113885E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6509755 magnetization 

  free energy =  -0.143745179292E+04  energy without entropy=  -0.143740142692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0597: real time    0.0948
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6172: real time    3.6176
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7695: real time    3.8058

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6325367E-02  (-0.7459246E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6473169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2727  2.2727  1.7861  1.5943  1.5943  1.1897  1.1897  1.1913  1.1767  1.1767
  0.9017  0.9017  0.7490  0.7490  0.8176  0.6526  0.6526  0.6015  0.5644  0.5644
  0.2210  0.4767  0.4767  0.4363  0.4363  0.3826  0.3826  0.4314  0.4314  0.2902
  0.2902  0.3591  0.3591  0.3575  0.4314  0.4412

  free energy =  -0.143745811829E+04  energy without entropy=  -0.143740801560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0745
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6501: real time    3.6507
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0101: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    3.7819: real time    3.8230

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2024296E-03  (-0.5225467E-03)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6470844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.2383  2.2383  1.9409  1.4954  1.4954  1.4687  1.4687  1.1881  1.1230  1.1230
  0.9064  0.9064  0.7287  0.7287  0.8431  0.6631  0.6631  0.5970  0.5970  0.2191
  0.5804  0.4392  0.4392  0.3796  0.3796  0.4803  0.4803  0.4454  0.4454  0.2896
  0.2896  0.4951  0.3580  0.3580  0.4398  0.4324  0.3887

  free energy =  -0.143745832072E+04  energy without entropy=  -0.143740786926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2877(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0592
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.7042: real time    2.7046
       DOS:  cpu time    0.0020: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.7673: real time    2.7935

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) : 0.5844305E-04  (-0.9649664E-04)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6470844 magnetization 

  free energy =  -0.143745826228E+04  energy without entropy=  -0.143740796879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5590: real time    0.5594
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.48297-17429.86530-16859.76215   -72.16159  -367.37404  -459.22557
  Hartree  2459.34322  2380.56511  2825.52075  -107.56505  -293.85486  -328.59659
  E(xc)   -3992.91518 -3991.02719 -3989.66389     1.89785    -2.48424    -4.71116
  Local    2514.53443  2743.78070  1731.08123   180.03614   663.46557   792.97831
  n-local -2669.58383 -2669.58383 -2669.58383     0.00000     0.00000     0.00000
  augment  1410.51160  1410.51160  1410.51160     0.00000     0.00000     0.00000
  Kinetic 10487.84301 10506.25965 10497.59801     3.27322     3.56428    -9.95365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.38120   -24.99075   -29.92975     5.48057     3.31671    -9.50867
  in kB     -23.00225   -17.75239   -21.26084     3.89317     2.35605    -6.75456
  external pressure =      -20.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.06 kB
  Total+kin.    -5.833       1.809      -2.151       2.896       0.027      -4.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45826228 eV

  energy  without entropy=    -1437.40796879  energy(sigma->0) =    -1437.44149778
 
 d Force =-0.2579185E+00[-0.391E+00,-0.125E+00]  d Energy =-0.2579421E+00 0.236E-04
 d Force =-0.8421012E+00[-0.308E+01, 0.139E+01]  d Ewald  =-0.8423603E+00 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0762: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.458262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.059575 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5270: real time    0.6002
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4640.06       4585.22

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   16.1673: real time   16.4896


--------------------------------------- Iteration   2878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0649
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7459: real time    3.7462
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8735: real time    3.9000

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2698678E+00  (-0.4265528E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6507930 magnetization 

  free energy =  -0.143718845291E+04  energy without entropy=  -0.143714560863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0802
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6271: real time    3.6274
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7573: real time    3.8028

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6971266E-02  (-0.7816530E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6500380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.2214  2.2214  1.9385  1.6784  1.6784  1.6403  1.2761  1.1879  1.1102  1.1102
  0.9299  0.9299  0.8565  0.8565  0.7939  0.7939  0.8125  0.6194  0.6194  0.2022
  0.6027  0.6027  0.3987  0.3987  0.4835  0.4835  0.4218  0.4218  0.2853  0.4006
  0.4006  0.3176  0.3494  0.3494  0.4790  0.4790  0.4352  0.4352  0.3833

  free energy =  -0.143719542417E+04  energy without entropy=  -0.143715258938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0663
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4527: real time    3.4530
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    3.5816: real time    3.6153

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2184773E-03  (-0.4911429E-03)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6512556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.2602  2.2602  2.0687  1.7029  1.7029  1.5213  1.1415  1.0307  1.0307  0.9225
  0.9225  0.8888  0.8888  0.8554  0.6970  0.6970  0.2013  0.4813  0.4813  0.5798
  0.5798  0.5263  0.5263  0.4175  0.4175  0.4010  0.4010  0.4344  0.4344  0.3067
  0.3067  0.3490  0.3490  0.3968  0.3968

  free energy =  -0.143719564265E+04  energy without entropy=  -0.143715280099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2878(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0995
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3162: real time    2.3164
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3851: real time    2.4426

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5800226E-05  (-0.6972097E-04)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6512556 magnetization 

  free energy =  -0.143719564845E+04  energy without entropy=  -0.143715246509E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0621: real time    0.0623
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.39227-17433.76238-16858.13356   -67.91460  -376.17100  -461.32707
  Hartree  2463.26726  2376.82779  2826.96884  -105.26278  -301.08868  -328.20527
  E(xc)   -3993.12701 -3991.21623 -3989.70621     2.05500    -2.64924    -4.68330
  Local    2507.00980  2752.30882  1728.47971   173.29577   679.83528   793.85247
  n-local -2670.25074 -2670.25074 -2670.25074     0.00000     0.00000     0.00000
  augment  1410.35506  1410.35506  1410.35506     0.00000     0.00000     0.00000
  Kinetic 10489.58089 10506.54996 10497.89947     3.18845     3.57508    -9.24216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.18849   -24.81921   -30.01891     5.36183     3.50144    -9.60533
  in kB     -22.15500   -17.63053   -21.32418     3.80882     2.48728    -6.82323
  external pressure =      -20.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.76 kB
  Total+kin.    -4.970       2.047      -2.351       2.851      -0.012      -4.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.19564845 eV

  energy  without entropy=    -1437.15246509  energy(sigma->0) =    -1437.18125400
 
 d Force =-0.2621616E+00[-0.394E+00,-0.131E+00]  d Energy =-0.2626138E+00 0.452E-03
 d Force =-0.1822493E+01[-0.404E+01, 0.394E+00]  d Ewald  =-0.1822696E+01 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1240


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.195648  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.796961 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5161: real time    0.5859
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4638.52       4586.62

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5335: real time   15.8681


--------------------------------------- Iteration   2879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1067
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7496: real time    3.7499
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8787: real time    3.9465

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2708790E+00  (-0.5198746E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6553632 magnetization 

  free energy =  -0.143692476370E+04  energy without entropy=  -0.143688809473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5976: real time    3.5980
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7352: real time    3.7605

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8057296E-02  (-0.9004744E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6578537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.2584  2.2584  2.0256  1.8167  1.8167  1.4794  1.1778  1.1778  1.1464  0.9351
  0.9351  0.8820  0.8820  0.6820  0.6820  0.8313  0.7746  0.7746  0.4780  0.4780
  0.2117  0.5820  0.5820  0.4250  0.4250  0.3923  0.3923  0.2863  0.3058  0.3058
  0.4401  0.4401  0.4133  0.4133  0.4269  0.4269  0.3685

  free energy =  -0.143693282099E+04  energy without entropy=  -0.143689621834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0826
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5488: real time    3.5491
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6894: real time    3.7270

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3187137E-03  (-0.5507831E-03)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6586523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.2515  2.2515  2.0843  1.8317  1.8317  1.4784  1.2109  1.2109  1.1546  0.9264
  0.9264  0.9243  0.9243  0.8862  0.6948  0.6948  0.7864  0.7281  0.5625  0.5625
  0.4466  0.4466  0.2166  0.3854  0.3854  0.3055  0.3055  0.3026  0.4049  0.4049
  0.5038  0.5038  0.4444  0.4444  0.4081  0.4081  0.4428  0.3633

  free energy =  -0.143693313971E+04  energy without entropy=  -0.143689655919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2879(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.0929
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2569: real time    2.2571
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3402: real time    2.3767

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1028284E-04  (-0.5871367E-04)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6586523 magnetization 

  free energy =  -0.143693312942E+04  energy without entropy=  -0.143689659058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5581: real time    0.5587
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.58788-17436.28152-16857.71885   -63.72106  -384.61149  -462.55022
  Hartree  2467.36602  2375.02799  2827.22790  -102.38518  -307.82752  -327.39374
  E(xc)   -3993.32252 -3991.37700 -3989.72080     2.20761    -2.78756    -4.65959
  Local    2498.68757  2757.59487  1728.36464   165.91332   695.12775   793.48128
  n-local -2670.99639 -2670.99639 -2670.99639     0.00000     0.00000     0.00000
  augment  1410.22347  1410.22347  1410.22347     0.00000     0.00000     0.00000
  Kinetic 10491.49068 10506.75467 10498.19495     3.15190     3.62760    -8.50149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.77053   -24.68539   -30.05656     5.16659     3.52877    -9.62375
  in kB     -21.14774   -17.53547   -21.35092     3.67013     2.50669    -6.83631
  external pressure =      -20.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.40 kB
  Total+kin.    -3.954       2.260      -2.506       2.750      -0.132      -4.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.93312942 eV

  energy  without entropy=    -1436.89659058  energy(sigma->0) =    -1436.92094981
 
 d Force =-0.2617986E+00[-0.393E+00,-0.131E+00]  d Energy =-0.2625190E+00 0.720E-03
 d Force =-0.2699294E+01[-0.490E+01,-0.502E+00]  d Ewald  =-0.2699489E+01 0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1410


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.933129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.534442 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5354: real time    0.6675
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4635.14       4586.48

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6194: real time   16.0600


--------------------------------------- Iteration   2880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0655
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7274: real time    3.7279
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8568: real time    3.8824

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2675175E+00  (-0.6364587E-02)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6675719 magnetization 

  free energy =  -0.143666562220E+04  energy without entropy=  -0.143663415532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0673: real time    0.0969
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.6003: real time    3.6007
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7618: real time    3.7923

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9010034E-02  (-0.9732289E-02)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6665129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.1937  2.1937  1.7838  1.7838  1.7418  1.7418  1.3099  1.3099  0.9844  0.9844
  0.9837  0.7901  0.7901  0.6351  0.6351  0.5728  0.5728  0.6516  0.6516  0.1955
  0.4396  0.4396  0.3746  0.3746  0.5016  0.4649  0.4649  0.3158  0.3158  0.4230
  0.4230  0.3292  0.3810  0.3846  0.3846

  free energy =  -0.143667463223E+04  energy without entropy=  -0.143664302942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0723
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5104: real time    3.5107
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.6527: real time    3.6779

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4378984E-03  (-0.5838730E-03)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6665233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.2264  2.2264  1.9472  1.9472  1.6010  1.6010  1.3046  1.3046  0.9435  0.9435
  0.9599  0.7410  0.7410  0.7875  0.7875  0.6439  0.6439  0.6450  0.1955  0.5385
  0.5385  0.4448  0.4448  0.5309  0.3489  0.3489  0.4093  0.4093  0.4336  0.4336
  0.4387  0.3501  0.3501  0.3816  0.3476  0.3012

  free energy =  -0.143667507013E+04  energy without entropy=  -0.143664336594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2880(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0797
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2823: real time    2.2827
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3461: real time    2.3897

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1513249E-04  (-0.6698345E-04)
 number of electron     895.9999803 magnetization 
 augmentation part      199.6665233 magnetization 

  free energy =  -0.143667508526E+04  energy without entropy=  -0.143664336524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0641: real time    0.0650
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.15848-17437.31290-16858.65414   -59.58314  -392.68157  -462.86202
  Hartree  2472.10042  2374.09189  2827.04551   -99.57259  -314.38214  -326.13381
  E(xc)   -3993.49846 -3991.52816 -3989.72274     2.35728    -2.89651    -4.64337
  Local    2489.16173  2760.63040  1730.03175   158.58412   709.75089   791.77906
  n-local -2671.79284 -2671.79284 -2671.79284     0.00000     0.00000     0.00000
  augment  1410.09394  1410.09394  1410.09394     0.00000     0.00000     0.00000
  Kinetic 10493.45356 10506.91228 10498.48960     3.15649     3.70174    -7.73571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.27162   -24.53686   -30.14039     4.94216     3.49242    -9.59586
  in kB     -20.08297   -17.42996   -21.41048     3.51070     2.48087    -6.81650
  external pressure =      -19.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.03 kB
  Total+kin.    -2.888       2.485      -2.683       2.628      -0.264      -3.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.67508526 eV

  energy  without entropy=    -1436.64336524  energy(sigma->0) =    -1436.66451192
 
 d Force =-0.2572618E+00[-0.387E+00,-0.127E+00]  d Energy =-0.2580442E+00 0.782E-03
 d Force =-0.3462156E+01[-0.564E+01,-0.128E+01]  d Ewald  =-0.3462331E+01 0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1277


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.675085  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.276398 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5344: real time    0.6285
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4635.98       4587.33

    ORTHCH:  cpu time    0.2528: real time    0.2529
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5689: real time   15.8899


--------------------------------------- Iteration   2881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0664
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7779: real time    3.7784
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9083: real time    3.9355

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2583830E+00  (-0.5961642E-02)
 number of electron     895.9999869 magnetization 
 augmentation part      199.6752202 magnetization 

  free energy =  -0.143641668713E+04  energy without entropy=  -0.143638735669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0983
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5721: real time    3.5726
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7314: real time    3.7676

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8656802E-02  (-0.9309162E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6739884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.2397  2.2397  1.8174  1.8174  1.7999  1.7999  1.2837  1.2837  1.0665  1.0665
  0.8841  0.8841  0.7838  0.7838  0.6294  0.6294  0.7578  0.7275  0.6555  0.1933
  0.5244  0.5244  0.4441  0.4441  0.3574  0.3574  0.2871  0.4018  0.4018  0.4459
  0.4459  0.4813  0.3626  0.3626  0.3549  0.3549  0.4156  0.4156

  free energy =  -0.143642534394E+04  energy without entropy=  -0.143639597732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0784
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.4644: real time    3.4647
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.5953: real time    3.6394

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3931510E-03  (-0.5316672E-03)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6740397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.2404  2.2404  1.9833  1.8574  1.8574  1.6327  1.2842  1.2842  1.1333  1.1333
  0.8861  0.8861  0.8313  0.8313  0.7798  0.7798  0.6554  0.6554  0.6477  0.1792
  0.5285  0.5285  0.4376  0.4376  0.4861  0.4861  0.3540  0.3540  0.2773  0.3877
  0.3877  0.4862  0.3605  0.3605  0.4419  0.4208  0.4208  0.3493  0.3493

  free energy =  -0.143642573709E+04  energy without entropy=  -0.143639650135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2881(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0793
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2388: real time    2.2390
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3136: real time    2.3458

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3860826E-04  (-0.5859999E-04)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6740397 magnetization 

  free energy =  -0.143642577570E+04  energy without entropy=  -0.143639652061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2076: real time    0.2076
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.19485-17436.75327-16861.07326   -55.49756  -400.37708  -462.23330
  Hartree  2477.08498  2374.43881  2825.64446   -96.56820  -320.68349  -324.43901
  E(xc)   -3993.65704 -3991.66611 -3989.71363     2.50332    -2.97514    -4.63201
  Local    2478.82270  2760.78189  1734.33723   151.03169   723.60106   788.76584
  n-local -2672.55207 -2672.55207 -2672.55207     0.00000     0.00000     0.00000
  augment  1409.96180  1409.96180  1409.96180     0.00000     0.00000     0.00000
  Kinetic 10495.45161 10506.98985 10498.77930     3.22927     3.80262    -6.95602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.71434   -24.43058   -30.24765     4.69852     3.36797    -9.49450
  in kB     -18.97675   -17.35446   -21.48666     3.33763     2.39247    -6.74449
  external pressure =      -19.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.66 kB
  Total+kin.    -1.790       2.680      -2.866       2.491      -0.424      -3.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.42577570 eV

  energy  without entropy=    -1436.39652061  energy(sigma->0) =    -1436.41602400
 
 d Force =-0.2486669E+00[-0.378E+00,-0.119E+00]  d Energy =-0.2493096E+00 0.643E-03
 d Force =-0.4103944E+01[-0.626E+01,-0.195E+01]  d Ewald  =-0.4104100E+01 0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.425776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.027088 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5357: real time    0.6020
    FEWALD:  cpu time    0.0087: real time    0.0098

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4632.05       4588.73

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5166: real time   15.8128


--------------------------------------- Iteration   2882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0997
    SETDIJ:  cpu time    0.0241: real time    0.0244
     EDDAV:  cpu time    3.7883: real time    3.7886
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9167: real time    3.9767

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2454408E+00  (-0.5812521E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6816601 magnetization 

  free energy =  -0.143618029627E+04  energy without entropy=  -0.143615123877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0928
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6145: real time    3.6148
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7440: real time    3.8035

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8691054E-02  (-0.9388107E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6812104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.2717  2.2717  1.9005  1.9005  1.7734  1.7734  1.2026  1.2026  1.2074  0.8880
  0.8880  0.7125  0.7125  0.8188  0.6916  0.6916  0.6810  0.6810  0.1743  0.4266
  0.4266  0.5907  0.5907  0.3454  0.3454  0.2963  0.4747  0.4747  0.3948  0.3948
  0.4287  0.4287  0.3632  0.3632  0.3530  0.4097

  free energy =  -0.143618898733E+04  energy without entropy=  -0.143615943846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0710: real time    0.1052
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4467: real time    3.4471
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6113: real time    3.6464

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3931903E-03  (-0.5598775E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6818595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8209
  2.2573  2.2573  1.9200  1.9200  1.7781  1.7781  1.4140  1.2212  1.2212  0.7740
  0.7740  0.8794  0.8794  0.8122  0.6785  0.6785  0.6914  0.6914  0.1692  0.4569
  0.4569  0.5958  0.5958  0.3479  0.3479  0.4210  0.4210  0.3000  0.3599  0.3599
  0.4248  0.4248  0.4034  0.4034  0.3676  0.4082  0.4811

  free energy =  -0.143618938052E+04  energy without entropy=  -0.143616019574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2882(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0823
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2395: real time    2.2397
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3092: real time    2.3498

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2904642E-04  (-0.6471868E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6818595 magnetization 

  free energy =  -0.143618940956E+04  energy without entropy=  -0.143616016640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.78758-17434.50643-16865.10616   -51.45535  -407.70195  -460.63865
  Hartree  2482.12713  2376.25332  2823.34001   -93.39047  -326.67936  -322.12886
  E(xc)   -3993.79221 -3991.79212 -3989.69026     2.64333    -3.02441    -4.62873
  Local    2468.03732  2757.82598  1741.17819   143.26586   736.65061   784.20570
  n-local -2673.27909 -2673.27909 -2673.27909     0.00000     0.00000     0.00000
  augment  1409.84832  1409.84832  1409.84832     0.00000     0.00000     0.00000
  Kinetic 10497.40343 10507.02014 10499.05155     3.37992     3.92917    -6.14160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.07415   -24.26134   -30.28892     4.44329     3.17405    -9.33214
  in kB     -17.81163   -17.23424   -21.51598     3.15633     2.25472    -6.62916
  external pressure =      -18.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.24 kB
  Total+kin.    -0.641       2.919      -2.989       2.344      -0.598      -3.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.18940956 eV

  energy  without entropy=    -1436.16016640  energy(sigma->0) =    -1436.17966184
 
 d Force =-0.2361917E+00[-0.365E+00,-0.107E+00]  d Energy =-0.2363661E+00 0.174E-03
 d Force =-0.4620681E+01[-0.676E+01,-0.248E+01]  d Ewald  =-0.4620854E+01 0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1251


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.189410  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.790722 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5547: real time    0.6225
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4633.59       4590.00

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5729: real time   15.9283


--------------------------------------- Iteration   2883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0705
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7637: real time    3.7640
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0592: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8935: real time    3.9257

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2304836E+00  (-0.6829300E-02)
 number of electron     896.0000184 magnetization 
 augmentation part      199.6895489 magnetization 

  free energy =  -0.143595889692E+04  energy without entropy=  -0.143592736580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0772
    SETDIJ:  cpu time    0.0253: real time    0.0272
     EDDAV:  cpu time    3.6300: real time    3.6303
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7727: real time    3.8034

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9563951E-02  (-0.1031127E-01)
 number of electron     896.0000183 magnetization 
 augmentation part      199.6874208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  2.2371  2.2371  2.1115  1.8364  1.8364  1.8880  1.5070  1.2255  1.2255  0.9746
  0.9746  0.7754  0.7754  0.8323  0.7949  0.7949  0.6776  0.6776  0.6502  0.6502
  0.1689  0.4237  0.4237  0.3472  0.3472  0.5387  0.5387  0.4986  0.4986  0.3053
  0.3053  0.3894  0.3894  0.4069  0.4069  0.4151  0.3470  0.3720  0.3720

  free energy =  -0.143596846088E+04  energy without entropy=  -0.143593749130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0734
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5596: real time    3.5599
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6984: real time    3.7278

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4749438E-03  (-0.5925765E-03)
 number of electron     896.0000183 magnetization 
 augmentation part      199.6878479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.2644  2.1107  1.7714  1.7714  1.6141  1.4018  1.4018  1.2257  1.2257  1.0877
  0.7138  0.7138  0.8038  0.8038  0.7281  0.7281  0.6595  0.6595  0.4500  0.4500
  0.5686  0.3686  0.3686  0.2706  0.2984  0.2984  0.3841  0.3841  0.4599  0.4599
  0.3908  0.3908  0.3918  0.3739  0.3409

  free energy =  -0.143596893582E+04  energy without entropy=  -0.143593785858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2883(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0836
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3139: real time    2.3141
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3780: real time    2.4258

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4125247E-04  (-0.6785057E-04)
 number of electron     896.0000183 magnetization 
 augmentation part      199.6878479 magnetization 

  free energy =  -0.143596897707E+04  energy without entropy=  -0.143593804296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.02270-17430.48829-16870.87541   -47.44257  -414.66795  -458.05700
  Hartree  2487.52643  2379.15300  2819.79055   -90.09304  -332.48344  -319.44887
  E(xc)   -3993.91403 -3991.92059 -3989.67674     2.77683    -3.04192    -4.62973
  Local    2456.43566  2751.95564  1750.85442   135.32961   749.05331   778.35089
  n-local -2673.94296 -2673.94296 -2673.94296     0.00000     0.00000     0.00000
  augment  1409.72194  1409.72194  1409.72194     0.00000     0.00000     0.00000
  Kinetic 10499.25040 10506.97754 10499.36067     3.62253     4.05512    -5.29541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.57674   -24.17519   -30.39901     4.19337     2.91513    -9.08012
  in kB     -16.74793   -17.17305   -21.59419     2.97879     2.07079    -6.45014
  external pressure =      -18.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.12 kB
  Total+kin.     0.397       3.097      -3.148       2.201      -0.782      -3.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.96897707 eV

  energy  without entropy=    -1435.93804296  energy(sigma->0) =    -1435.95866570
 
 d Force =-0.2204507E+00[-0.349E+00,-0.920E-01]  d Energy =-0.2204325E+00-0.182E-04
 d Force =-0.5013999E+01[-0.714E+01,-0.289E+01]  d Ewald  =-0.5014176E+01 0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1261


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.968977  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.570290 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    0.6462
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4634.30       4590.28

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7056: real time   16.0485


--------------------------------------- Iteration   2884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.1177
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7942: real time    3.7946
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9258: real time    4.0026

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2100325E+00  (-0.4395349E-02)
 number of electron     896.0000340 magnetization 
 augmentation part      199.6937041 magnetization 

  free energy =  -0.143575890330E+04  energy without entropy=  -0.143572589863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0718
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5987: real time    3.5990
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7291: real time    3.7661

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6930289E-02  (-0.7690884E-02)
 number of electron     896.0000340 magnetization 
 augmentation part      199.6936988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  2.2617  2.1104  1.8164  1.8164  1.5156  1.5156  1.3298  1.2663  1.2663  1.0578
  0.9125  0.9125  0.8840  0.7272  0.7272  0.6619  0.6619  0.7005  0.7005  0.4738
  0.4738  0.6138  0.3360  0.3360  0.2583  0.5646  0.3960  0.3960  0.3096  0.3345
  0.3843  0.3843  0.4564  0.4151  0.4151  0.3940  0.3940

  free energy =  -0.143576583359E+04  energy without entropy=  -0.143573258998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0725
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4283: real time    3.4286
       DOS:  cpu time    0.0019: real time    0.0048
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.5686: real time    3.6004

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3047948E-03  (-0.4656929E-03)
 number of electron     896.0000340 magnetization 
 augmentation part      199.6928556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.2629  2.1104  1.7956  1.7956  1.7158  1.4890  1.3280  1.2815  1.2815  1.0346
  1.0346  0.9470  0.9470  0.7658  0.7658  0.6487  0.6487  0.6958  0.6958  0.4603
  0.4603  0.5889  0.5121  0.5121  0.3403  0.3403  0.2601  0.3962  0.3962  0.4792
  0.3095  0.4115  0.4115  0.3340  0.3774  0.3774  0.3883  0.3883

  free energy =  -0.143576613838E+04  energy without entropy=  -0.143573272235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2884(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1185
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2137: real time    2.2139
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2775: real time    2.3598

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2720585E-04  (-0.5649716E-04)
 number of electron     896.0000340 magnetization 
 augmentation part      199.6928556 magnetization 

  free energy =  -0.143576616559E+04  energy without entropy=  -0.143573268851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.97596-17424.62901-16878.49267   -43.44319  -421.29261  -454.47491
  Hartree  2493.37144  2384.08552  2814.89434   -86.64906  -338.10260  -316.31156
  E(xc)   -3994.02264 -3992.05737 -3989.67389     2.90449    -3.02424    -4.63726
  Local    2444.17283  2742.21082  1763.79178   127.22476   760.87244   771.09775
  n-local -2674.52682 -2674.52682 -2674.52682     0.00000     0.00000     0.00000
  augment  1409.58150  1409.58150  1409.58150     0.00000     0.00000     0.00000
  Kinetic 10500.93581 10506.82688 10499.66233     3.94353     4.15948    -4.39691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.09531   -24.13996   -30.39490     3.98053     2.61246    -8.72289
  in kB     -15.69559   -17.14802   -21.59127     2.82760     1.85578    -6.19638
  external pressure =      -18.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.48 kB
  Total+kin.     1.414       3.236      -3.212       2.084      -0.963      -2.708


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76616559 eV

  energy  without entropy=    -1435.73268851  energy(sigma->0) =    -1435.75500656
 
 d Force =-0.2026208E+00[-0.331E+00,-0.741E-01]  d Energy =-0.2028115E+00 0.191E-03
 d Force =-0.5288606E+01[-0.740E+01,-0.318E+01]  d Ewald  =-0.5288836E+01 0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.766166  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.367478 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5462: real time    0.6047
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4634.72       4590.28

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4686: real time   15.8367


--------------------------------------- Iteration   2885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0791
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7498: real time    3.7502
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8810: real time    3.9201

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1916352E+00  (-0.4624851E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6974944 magnetization 

  free energy =  -0.143557450318E+04  energy without entropy=  -0.143553863616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0872
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6111: real time    3.6115
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7587: real time    3.7908

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7109739E-02  (-0.7806919E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6962335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  2.3488  2.0876  1.8441  1.8441  1.6109  1.3617  1.3617  1.2473  1.2473  1.2276
  0.8702  0.8702  0.5320  0.5320  0.7210  0.7210  0.6432  0.6432  0.3816  0.3816
  0.2490  0.5743  0.5743  0.2773  0.4026  0.4026  0.3269  0.5076  0.4851  0.4851
  0.3985  0.3985  0.3861  0.3861  0.4453

  free energy =  -0.143558161292E+04  energy without entropy=  -0.143554595039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0926
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5004: real time    3.5008
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6287: real time    3.6873

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3100206E-03  (-0.5037277E-03)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6970699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8217
  2.3452  2.1619  1.7521  1.7521  1.7785  1.5993  1.3415  1.3415  1.2222  1.2222
  0.8561  0.8561  0.6783  0.6783  0.7058  0.7058  0.5656  0.5656  0.3760  0.3760
  0.4934  0.4934  0.2502  0.5731  0.4854  0.4854  0.2920  0.3504  0.3504  0.5158
  0.3606  0.3911  0.3911  0.3990  0.4401  0.4294

  free energy =  -0.143558192294E+04  energy without entropy=  -0.143554644038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2885(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0633
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1941: real time    2.1943
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2572: real time    2.2853

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1903831E-04  (-0.5949045E-04)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6970699 magnetization 

  free energy =  -0.143558194198E+04  energy without entropy=  -0.143554634393E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5529: real time    0.5532
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0642: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.71320-17416.87207-16888.05624   -39.43885  -427.59785  -449.88479
  Hartree  2499.09434  2389.98865  2808.67746   -83.03408  -343.39584  -312.90695
  E(xc)   -3994.11068 -3992.20014 -3989.67402     3.02736    -2.97898    -4.64155
  Local    2431.75847  2729.55093  1779.90030   118.87978   772.01066   762.68254
  n-local -2675.04468 -2675.04468 -2675.04468     0.00000     0.00000     0.00000
  augment  1409.43927  1409.43927  1409.43927     0.00000     0.00000     0.00000
  Kinetic 10502.46468 10506.70195 10499.97769     4.31555     4.25612    -3.52202
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.74327   -24.06756   -30.41169     3.74978     2.29411    -8.27277
  in kB     -14.73515   -17.09659   -21.60319     2.66369     1.62964    -5.87663
  external pressure =      -17.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.82 kB
  Total+kin.     2.332       3.398      -3.279       1.955      -1.123      -2.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.58194198 eV

  energy  without entropy=    -1435.54634393  energy(sigma->0) =    -1435.57007596
 
 d Force =-0.1838866E+00[-0.313E+00,-0.548E-01]  d Energy =-0.1842236E+00 0.337E-03
 d Force =-0.5455793E+01[-0.755E+01,-0.336E+01]  d Ewald  =-0.5456090E+01 0.297E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.581942  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.183255 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5366: real time    0.5999
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4633.59       4591.27

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4783: real time   15.8241


--------------------------------------- Iteration   2886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7753: real time    3.7757
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0027: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9044: real time    3.9347

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1727272E+00  (-0.4608491E-02)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7013070 magnetization 

  free energy =  -0.143540919573E+04  energy without entropy=  -0.143537235099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0746
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6293: real time    3.6296
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7997

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6780660E-02  (-0.7525571E-02)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7009309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8226
  2.3508  2.1850  1.9070  1.9070  1.6200  1.5582  1.5582  1.2632  1.2632  1.1721
  1.1721  0.7148  0.7148  0.7756  0.7756  0.6662  0.6662  0.5075  0.5075  0.4086
  0.4086  0.6268  0.6268  0.2295  0.5735  0.5385  0.4399  0.4399  0.3470  0.3470
  0.3067  0.3067  0.4021  0.4021  0.3588  0.4266  0.3923  0.3923

  free energy =  -0.143541597639E+04  energy without entropy=  -0.143537915010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0752
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4225: real time    3.4230
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5523: real time    3.5936

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3332988E-03  (-0.4607411E-03)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7013169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.3497  2.1864  1.9336  1.9336  1.6787  1.5353  1.5353  1.2670  1.2670  1.1937
  1.1937  0.7331  0.7331  0.7793  0.7793  0.6755  0.6755  0.5450  0.5450  0.6666
  0.6666  0.4017  0.4017  0.2201  0.4920  0.4920  0.3522  0.3522  0.2991  0.2991
  0.5288  0.4702  0.4702  0.4040  0.4040  0.3601  0.3948  0.3948  0.4234

  free energy =  -0.143541630969E+04  energy without entropy=  -0.143537952182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2886(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0974
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1401: real time    2.1403
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2305: real time    2.2655

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2425742E-04  (-0.5149293E-04)
 number of electron     896.0000233 magnetization 
 augmentation part      199.7013169 magnetization 

  free energy =  -0.143541633395E+04  energy without entropy=  -0.143537954721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5526: real time    0.5528
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.28587-17407.18444-16899.64406   -35.41182  -433.60991  -444.28583
  Hartree  2505.11072  2397.58348  2800.80622   -79.31866  -348.79416  -309.05699
  E(xc)   -3994.16770 -3992.32481 -3989.66958     3.14312    -2.90701    -4.64337
  Local    2418.90217  2713.26701  1799.65616   110.35677   782.94045   752.89858
  n-local -2675.50929 -2675.50929 -2675.50929     0.00000     0.00000     0.00000
  augment  1409.33176  1409.33176  1409.33176     0.00000     0.00000     0.00000
  Kinetic 10503.87179 10506.54882 10500.35903     4.73190     4.31951    -2.67415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.37789   -23.91894   -30.30124     3.50130     1.94888    -7.76176
  in kB     -13.76525   -16.99102   -21.52474     2.48718     1.38441    -5.51363
  external pressure =      -17.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.21 kB
  Total+kin.     3.252       3.609      -3.242       1.813      -1.273      -1.882


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.41633395 eV

  energy  without entropy=    -1435.37954721  energy(sigma->0) =    -1435.40407170
 
 d Force =-0.1650647E+00[-0.295E+00,-0.355E-01]  d Energy =-0.1656080E+00 0.543E-03
 d Force =-0.5526473E+01[-0.762E+01,-0.344E+01]  d Ewald  =-0.5526864E+01 0.391E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.416334  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.017647 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5305: real time    0.6477
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4634.72       4589.16

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3941: real time   15.7699


--------------------------------------- Iteration   2887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0718
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7782: real time    3.7787
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9099: real time    3.9416

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1554285E+00  (-0.5341924E-02)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7089592 magnetization 

  free energy =  -0.143526088115E+04  energy without entropy=  -0.143522406707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0895
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6253: real time    3.6257
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7585: real time    3.8105

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7714399E-02  (-0.8364369E-02)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7047853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8190
  2.3096  2.1724  2.0226  2.0226  1.5736  1.5736  1.2288  1.2288  0.8023  0.8023
  0.9853  0.8685  0.8685  0.8401  0.8401  0.6572  0.6572  0.5294  0.5294  0.5823
  0.5823  0.2388  0.4351  0.4351  0.3768  0.3768  0.3129  0.4116  0.4116  0.4558
  0.4558  0.4438  0.3323  0.3778  0.3778  0.3653

  free energy =  -0.143526859555E+04  energy without entropy=  -0.143523176345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0684
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.4894: real time    3.4898
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0071: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.6298: real time    3.6578

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3836321E-03  (-0.5140458E-03)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7057747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.3074  2.1779  2.0681  2.0681  1.5678  1.5678  1.2636  1.0557  1.0557  0.9973
  0.9973  0.8403  0.8403  0.8428  0.8428  0.6693  0.6693  0.5438  0.5438  0.5861
  0.5861  0.2077  0.4085  0.4085  0.4895  0.4895  0.3951  0.3951  0.4108  0.4108
  0.3235  0.3235  0.4432  0.3325  0.3528  0.3528  0.4160

  free energy =  -0.143526897919E+04  energy without entropy=  -0.143523222178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2887(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0832
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1881: real time    2.1885
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2614: real time    2.2966

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3125415E-04  (-0.5510699E-04)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7057747 magnetization 

  free energy =  -0.143526901044E+04  energy without entropy=  -0.143523216410E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5576: real time    0.5577
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.73364-17395.55319-16913.31073   -31.34883  -439.35573  -437.68402
  Hartree  2510.83485  2406.59027  2791.54593   -75.41123  -353.90262  -304.67799
  E(xc)   -3994.20187 -3992.44636 -3989.66875     3.25201    -2.81033    -4.63726
  Local    2406.11212  2693.50834  1822.79190   101.59078   793.28046   741.70860
  n-local -2675.86859 -2675.86859 -2675.86859     0.00000     0.00000     0.00000
  augment  1409.23410  1409.23410  1409.23410     0.00000     0.00000     0.00000
  Kinetic 10505.12229 10506.43249 10500.75908     5.16468     4.34587    -1.90625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.13221   -23.73442   -30.14854     3.24740     1.55765    -7.19693
  in kB     -12.88036   -16.85994   -21.41626     2.30682     1.10649    -5.11240
  external pressure =      -17.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.59 kB
  Total+kin.     4.082       3.840      -3.165       1.666      -1.429      -1.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26901044 eV

  energy  without entropy=    -1435.23216410  energy(sigma->0) =    -1435.25672833
 
 d Force =-0.1469037E+00[-0.278E+00,-0.163E-01]  d Energy =-0.1473235E+00 0.420E-03
 d Force =-0.5516153E+01[-0.760E+01,-0.343E+01]  d Ewald  =-0.5516652E+01 0.499E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.269010  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.870323 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5291: real time    0.6506
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4634.44       4587.89

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4911: real time   15.8614


--------------------------------------- Iteration   2888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0665
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7869: real time    3.7873
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9155: real time    3.9456

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1377495E+00  (-0.5884383E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.7123433 magnetization 

  free energy =  -0.143513122973E+04  energy without entropy=  -0.143509498042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0742
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6060: real time    3.6064
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7449: real time    3.7770

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7902945E-02  (-0.8510778E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.7081668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8288
  2.3045  2.2766  2.0228  2.0228  1.5777  1.5583  1.5583  1.1625  1.1625  1.1236
  1.1236  0.8722  0.8722  0.7866  0.7866  0.6796  0.6796  0.6263  0.6263  0.5501
  0.5501  0.4097  0.4097  0.2674  0.2674  0.5726  0.5374  0.5374  0.5460  0.3895
  0.3895  0.4273  0.4273  0.3378  0.3695  0.3695  0.3877  0.3877  0.3679

  free energy =  -0.143513913268E+04  energy without entropy=  -0.143510300759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0654
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.4771: real time    3.4775
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6113: real time    3.6393

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3757438E-03  (-0.5289521E-03)
 number of electron     895.9999825 magnetization 
 augmentation part      199.7095032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8277
  2.2680  2.1879  2.0609  2.0609  1.4947  1.4002  1.4002  1.0639  1.0639  1.0695
  1.0695  0.8566  0.8566  0.6899  0.6899  0.6514  0.6514  0.5717  0.5717  0.4921
  0.4921  0.4092  0.4092  0.2283  0.4030  0.4030  0.3040  0.4396  0.4087  0.4087
  0.3947  0.3947  0.3588  0.3588  0.3872

  free energy =  -0.143513950842E+04  energy without entropy=  -0.143510350137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2888(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0726
    SETDIJ:  cpu time    0.0240: real time    0.0240
     EDDAV:  cpu time    2.2489: real time    2.2492
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3208: real time    2.3477

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1501336E-04  (-0.7306066E-04)
 number of electron     895.9999825 magnetization 
 augmentation part      199.7095032 magnetization 

  free energy =  -0.143513952343E+04  energy without entropy=  -0.143510354519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5560: real time    0.5561
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0062: real time    0.0062
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.08366-17381.99135-16929.08300   -27.24223  -444.86050  -430.09042
  Hartree  2516.59239  2417.02651  2780.62627   -71.30264  -358.86737  -300.09219
  E(xc)   -3994.22598 -3992.57437 -3989.68155     3.35414    -2.69252    -4.61739
  Local    2393.13772  2670.30673  1849.67183    92.58554   803.24139   729.48558
  n-local -2676.15811 -2676.15811 -2676.15811     0.00000     0.00000     0.00000
  augment  1409.14346  1409.14346  1409.14346     0.00000     0.00000     0.00000
  Kinetic 10506.20112 10506.32789 10501.12535     5.60321     4.35918    -1.27362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.02454   -23.55072   -29.98723     2.99801     1.18019    -6.58804
  in kB     -12.09352   -16.72945   -21.30168     2.12966     0.83835    -4.67987
  external pressure =      -16.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.93 kB
  Total+kin.     4.811       4.063      -3.072       1.519      -1.555      -0.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.13952343 eV

  energy  without entropy=    -1435.10354519  energy(sigma->0) =    -1435.12753069
 
 d Force =-0.1294656E+00[-0.260E+00, 0.153E-02]  d Energy =-0.1294870E+00 0.214E-04
 d Force =-0.5439027E+01[-0.752E+01,-0.335E+01]  d Ewald  =-0.5439654E+01 0.627E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.139523  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.740836 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5251: real time    0.6033
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4635.84       4588.88

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5155: real time   15.8161


--------------------------------------- Iteration   2889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0786
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.7584: real time    3.7615
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0633
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8837: real time    3.9323

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1202498E+00  (-0.5131160E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7155834 magnetization 

  free energy =  -0.143501925865E+04  energy without entropy=  -0.143498439933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0713: real time    0.1182
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5846: real time    3.5851
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7514: real time    3.8001

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6931482E-02  (-0.7595746E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7108869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8260
  2.2800  2.2026  2.0663  2.0663  1.5824  1.4381  1.4381  1.0934  1.0934  1.1078
  1.1078  0.8733  0.8733  0.6526  0.6526  0.7320  0.7320  0.6559  0.6559  0.4363
  0.4363  0.5209  0.5209  0.2128  0.5345  0.4203  0.4203  0.2968  0.3405  0.3405
  0.3675  0.3675  0.4305  0.4305  0.3936  0.3936  0.3960

  free energy =  -0.143502619013E+04  energy without entropy=  -0.143499137767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0779
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3976: real time    3.3988
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.5720

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3395532E-03  (-0.4543529E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7121168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8243
  2.2643  2.2643  2.0816  2.0816  1.4590  1.3737  1.3737  1.1571  1.1571  1.1300
  0.9926  0.9926  0.6989  0.6989  0.8747  0.8254  0.8254  0.6725  0.6725  0.5040
  0.5040  0.2558  0.2558  0.4112  0.4112  0.4869  0.4869  0.4977  0.4977  0.3308
  0.3308  0.3610  0.3610  0.4060  0.4060  0.3878  0.3878  0.4450

  free energy =  -0.143502652969E+04  energy without entropy=  -0.143499159620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2889(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0652
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.1750: real time    2.1753
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2372: real time    2.2674

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2578846E-04  (-0.5475516E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7121168 magnetization 

  free energy =  -0.143502655547E+04  energy without entropy=  -0.143499171969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0625: real time    0.0626
    FORHAR:  cpu time    0.0397: real time    0.0398
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.34889-17366.53957-16946.95888   -23.09146  -450.14809  -421.52292
  Hartree  2522.90482  2428.38589  2768.60041   -67.33804  -363.78045  -295.40167
  E(xc)   -3994.24318 -3992.71979 -3989.71705     3.44547    -2.55278    -4.58793
  Local    2379.47503  2644.26601  1879.75941    83.68440   812.98215   716.30483
  n-local -2676.32139 -2676.32139 -2676.32139     0.00000     0.00000     0.00000
  augment  1409.05755  1409.05755  1409.05755     0.00000     0.00000     0.00000
  Kinetic 10507.08055 10506.27568 10501.43425     6.04732     4.33677    -0.80539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.02699   -23.22710   -29.77718     2.74770     0.83760    -6.01307
  in kB     -11.38491   -16.49956   -21.15246     1.95185     0.59500    -4.27144
  external pressure =      -16.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.30 kB
  Total+kin.     5.459       4.378      -2.936       1.368      -1.640      -0.565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02655547 eV

  energy  without entropy=    -1434.99171969  energy(sigma->0) =    -1435.01494355
 
 d Force =-0.1126861E+00[-0.244E+00, 0.190E-01]  d Energy =-0.1129680E+00 0.282E-03
 d Force =-0.5309946E+01[-0.740E+01,-0.322E+01]  d Ewald  =-0.5310733E+01 0.787E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.026555  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.627868 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5262: real time    0.6599
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4635.28       4588.73

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3481: real time   15.7201


--------------------------------------- Iteration   2890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0767
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7249: real time    3.7254
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8525: real time    3.8939

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1050945E+00  (-0.4844784E-02)
 number of electron     895.9999467 magnetization 
 augmentation part      199.7169482 magnetization 

  free energy =  -0.143492143514E+04  energy without entropy=  -0.143488753972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0757
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.5836: real time    3.5841
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7176: real time    3.7579

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6977403E-02  (-0.7700635E-02)
 number of electron     895.9999467 magnetization 
 augmentation part      199.7142317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8311
  2.2715  2.2715  1.8552  1.8552  1.7656  1.3604  1.3604  1.0197  1.0197  1.0810
  1.0810  0.9731  0.9731  0.7403  0.7403  0.6337  0.6337  0.5335  0.5335  0.4498
  0.4498  0.5747  0.3105  0.3105  0.2792  0.4202  0.4202  0.3410  0.3410  0.3613
  0.3613  0.4686  0.4521  0.4521  0.3930

  free energy =  -0.143492841255E+04  energy without entropy=  -0.143489476353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3678: real time    3.3683
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0066: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5001: real time    3.5265

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3244493E-03  (-0.4697487E-03)
 number of electron     895.9999467 magnetization 
 augmentation part      199.7151201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  2.2750  2.2750  1.9416  1.8019  1.8019  1.3620  1.3620  1.0345  1.0345  1.0686
  1.0686  1.0153  1.0153  0.7494  0.7494  0.6664  0.6664  0.5884  0.5884  0.4446
  0.4446  0.4548  0.4548  0.2844  0.2844  0.2872  0.5045  0.5045  0.4296  0.4296
  0.4463  0.3606  0.3606  0.3411  0.3969  0.3673

  free energy =  -0.143492873699E+04  energy without entropy=  -0.143489487026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2890(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0878
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1440: real time    2.1442
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2160: real time    2.2597

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1907813E-04  (-0.5351443E-04)
 number of electron     895.9999467 magnetization 
 augmentation part      199.7151201 magnetization 

  free energy =  -0.143492875607E+04  energy without entropy=  -0.143489500471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5612: real time    0.5613
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.52846-17349.26594-16966.90615   -18.90487  -455.24048  -412.00346
  Hartree  2528.94092  2441.78380  2754.55838   -63.25614  -368.69945  -290.14353
  E(xc)   -3994.24133 -3992.85797 -3989.76149     3.52340    -2.40218    -4.53716
  Local    2365.96840  2614.32607  1913.95356    74.65094   822.55867   701.75023
  n-local -2676.44377 -2676.44377 -2676.44377     0.00000     0.00000     0.00000
  augment  1408.99867  1408.99867  1408.99867     0.00000     0.00000     0.00000
  Kinetic 10507.85132 10506.30520 10501.74814     6.50067     4.33390    -0.56842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.08574   -22.78542   -29.48413     2.51401     0.55047    -5.50233
  in kB     -10.71628   -16.18581   -20.94429     1.78585     0.39103    -3.90863
  external pressure =      -15.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.70 kB
  Total+kin.     6.068       4.769      -2.733       1.223      -1.673      -0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92875607 eV

  energy  without entropy=    -1434.89500471  energy(sigma->0) =    -1434.91750562
 
 d Force =-0.9742540E-01[-0.230E+00, 0.353E-01]  d Energy =-0.9779940E-01 0.374E-03
 d Force =-0.5145632E+01[-0.724E+01,-0.305E+01]  d Ewald  =-0.5146601E+01 0.969E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.928756  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.530069 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5234: real time    0.5932
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4634.02       4588.31

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2067: real time   15.5144


--------------------------------------- Iteration   2891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7404: real time    3.7408
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0635: real time    0.0635
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8729: real time    3.8964

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9149304E-01  (-0.4824833E-02)
 number of electron     895.9999302 magnetization 
 augmentation part      199.7224864 magnetization 

  free energy =  -0.143483724395E+04  energy without entropy=  -0.143480419887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.5501: real time    3.5505
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6823: real time    3.7117

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6956967E-02  (-0.7629373E-02)
 number of electron     895.9999302 magnetization 
 augmentation part      199.7189078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8289
  2.3560  2.1355  2.1355  1.7907  1.7907  1.4056  1.4056  1.1840  1.1840  1.0626
  1.0626  0.9988  0.9988  0.8137  0.8137  0.6888  0.6888  0.6292  0.6292  0.4995
  0.4995  0.4490  0.4490  0.5272  0.5272  0.4534  0.4534  0.2930  0.2930  0.2862
  0.2862  0.4590  0.3706  0.3706  0.3306  0.4156  0.3864  0.3756

  free energy =  -0.143484420092E+04  energy without entropy=  -0.143481100636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0710
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5267: real time    3.5271
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6582: real time    3.6948

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2915311E-03  (-0.5301063E-03)
 number of electron     895.9999302 magnetization 
 augmentation part      199.7181595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8255
  2.4105  2.1652  2.1652  1.7867  1.7867  1.5584  1.2722  1.2722  1.1858  1.0565
  1.0565  0.9738  0.9738  0.8518  0.8518  0.7051  0.7051  0.6461  0.6461  0.5536
  0.5536  0.4329  0.4329  0.5619  0.4469  0.4469  0.2400  0.3015  0.3015  0.2899
  0.3292  0.3514  0.3514  0.4804  0.4596  0.4094  0.4094  0.3958  0.3783

  free energy =  -0.143484449245E+04  energy without entropy=  -0.143481148863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2891(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0698
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1591: real time    2.1594
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2339: real time    2.2559

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2296232E-04  (-0.6291822E-04)
 number of electron     895.9999302 magnetization 
 augmentation part      199.7181595 magnetization 

  free energy =  -0.143484451541E+04  energy without entropy=  -0.143481153373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5576: real time    0.5577
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0020
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.60962-17330.26738-16988.86105   -14.69974  -460.15725  -401.55791
  Hartree  2535.25548  2456.16874  2738.92003   -59.16252  -373.53450  -284.69408
  E(xc)   -3994.23133 -3992.99809 -3989.82628     3.58546    -2.24007    -4.46703
  Local    2351.96832  2581.57846  1951.68910    65.60987   831.87486   686.24625
  n-local -2676.53002 -2676.53002 -2676.53002     0.00000     0.00000     0.00000
  augment  1408.95093  1408.95093  1408.95093     0.00000     0.00000     0.00000
  Kinetic 10508.49164 10506.40899 10502.01816     6.97346     4.35172    -0.57279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.33608   -22.31984   -29.27060     2.30653     0.29476    -5.04556
  in kB     -10.18375   -15.85508   -20.79261     1.63846     0.20938    -3.58416
  external pressure =      -15.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.04 kB
  Total+kin.     6.542       5.166      -2.580       1.089      -1.676       0.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84451541 eV

  energy  without entropy=    -1434.81153373  energy(sigma->0) =    -1434.83352152
 
 d Force =-0.8404479E-01[-0.218E+00, 0.495E-01]  d Energy =-0.8424066E-01 0.196E-03
 d Force =-0.4961528E+01[-0.706E+01,-0.286E+01]  d Ewald  =-0.4962669E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.844515  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.445828 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5306: real time    0.6022
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4632.47       4590.98

    ORTHCH:  cpu time    0.2505: real time    0.2505
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3838: real time   15.6684


--------------------------------------- Iteration   2892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0661
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7295: real time    3.7300
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8616: real time    3.8890

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8066223E-01  (-0.6310780E-02)
 number of electron     895.9999224 magnetization 
 augmentation part      199.7252641 magnetization 

  free energy =  -0.143476383023E+04  energy without entropy=  -0.143473076467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0842
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5764: real time    3.5770
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0632: real time    0.0632
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7205: real time    3.7597

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7776835E-02  (-0.8415604E-02)
 number of electron     895.9999224 magnetization 
 augmentation part      199.7226127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.3053  2.1351  2.1351  1.7498  1.3942  1.3942  1.2952  1.2952  0.8234  0.8234
  0.8992  0.8992  0.9354  0.8382  0.8382  0.7475  0.6685  0.6685  0.6249  0.4808
  0.4808  0.4506  0.4506  0.4878  0.2453  0.3832  0.3832  0.2795  0.2795  0.4288
  0.4288  0.3506  0.3506  0.3605  0.3605  0.3727

  free energy =  -0.143477160706E+04  energy without entropy=  -0.143473872838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0699
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4915: real time    3.4918
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6212: real time    3.6548

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3969686E-03  (-0.5105323E-03)
 number of electron     895.9999224 magnetization 
 augmentation part      199.7216742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.2809  2.1443  2.1443  1.9101  1.4010  1.4010  1.4186  1.0969  1.0969  0.8041
  0.8041  0.9269  0.9269  0.8597  0.8597  0.7420  0.7108  0.7108  0.5269  0.5269
  0.6270  0.4488  0.4488  0.3087  0.3087  0.5044  0.2551  0.2662  0.3029  0.4326
  0.4326  0.4320  0.3689  0.3689  0.3632  0.3632  0.3896

  free energy =  -0.143477200403E+04  energy without entropy=  -0.143473913340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2892(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2573: real time    2.2575
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3270: real time    2.3568

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4240484E-04  (-0.5973034E-04)
 number of electron     895.9999224 magnetization 
 augmentation part      199.7216742 magnetization 

  free energy =  -0.143477204643E+04  energy without entropy=  -0.143473919626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.56760-17309.66762-17012.73061   -10.50341  -464.91456  -390.21618
  Hartree  2541.43147  2471.90946  2721.78936   -54.98866  -378.30786  -279.01073
  E(xc)   -3994.21017 -3993.13626 -3989.90679     3.63531    -2.06989    -4.37807
  Local    2337.92392  2545.80907  1992.84303    56.52305   841.00232   669.76397
  n-local -2676.56985 -2676.56985 -2676.56985     0.00000     0.00000     0.00000
  augment  1408.92855  1408.92855  1408.92855     0.00000     0.00000     0.00000
  Kinetic 10509.05081 10506.60335 10502.28476     7.45270     4.41036    -0.82893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.64435   -21.75477   -28.99302     2.11900     0.12038    -4.66994
  in kB      -9.69238   -15.45368   -20.59543     1.50525     0.08551    -3.31733
  external pressure =      -15.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      3.41 kB
  Total+kin.     6.977       5.623      -2.373       0.960      -1.618       0.330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.77204643 eV

  energy  without entropy=    -1434.73919626  energy(sigma->0) =    -1434.76109637
 
 d Force =-0.7232969E-01[-0.206E+00, 0.618E-01]  d Energy =-0.7246898E-01 0.139E-03
 d Force =-0.4770689E+01[-0.688E+01,-0.266E+01]  d Ewald  =-0.4772021E+01 0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1473


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.772046  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.373359 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5353: real time    0.6094
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4631.06       4590.56

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5064: real time   15.8334


--------------------------------------- Iteration   2893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1163
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7792: real time    3.7797
       DOS:  cpu time    0.0019: real time    0.0041
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9099: real time    3.9879

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7017347E-01  (-0.5728008E-02)
 number of electron     895.9999269 magnetization 
 augmentation part      199.7301359 magnetization 

  free energy =  -0.143470183056E+04  energy without entropy=  -0.143466846932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0837
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5717: real time    3.5721
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7058: real time    3.7510

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7416128E-02  (-0.8013017E-02)
 number of electron     895.9999269 magnetization 
 augmentation part      199.7260776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.2823  2.1564  2.1564  1.8359  1.4727  1.4224  1.4224  1.2597  0.8213  0.8213
  0.9360  0.9360  0.9723  0.9723  1.0050  0.7857  0.7857  0.7182  0.7182  0.5542
  0.5542  0.4483  0.4483  0.5419  0.4065  0.4065  0.2650  0.2650  0.3217  0.3217
  0.4602  0.4602  0.4565  0.3761  0.3761  0.3411  0.3411  0.3872  0.3924

  free energy =  -0.143470924668E+04  energy without entropy=  -0.143467611751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0771
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4941: real time    3.4944
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6374: real time    3.6654

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3667751E-03  (-0.4857809E-03)
 number of electron     895.9999269 magnetization 
 augmentation part      199.7259531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.1264  2.1264  1.9226  1.6922  1.6089  1.6089  1.0177  1.0177  0.9813  0.9813
  0.9480  0.9480  0.6995  0.6995  0.6590  0.6590  0.6576  0.5152  0.5152  0.4847
  0.4847  0.5880  0.4235  0.4235  0.2776  0.3182  0.3182  0.3738  0.3738  0.4422
  0.3287  0.3609  0.3609  0.3881  0.4108

  free energy =  -0.143470961346E+04  energy without entropy=  -0.143467631986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2893(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0815
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2571: real time    2.2573
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3353: real time    2.3670

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2833731E-04  (-0.5910503E-04)
 number of electron     895.9999269 magnetization 
 augmentation part      199.7259531 magnetization 

  free energy =  -0.143470964180E+04  energy without entropy=  -0.143467637336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.36759-17287.61434-17038.39765    -6.35108  -469.52523  -378.01148
  Hartree  2548.07137  2488.65235  2703.20356   -50.96270  -382.94208  -273.04050
  E(xc)   -3994.18169 -3993.27866 -3990.01605     3.66725    -1.89739    -4.26874
  Local    2323.22219  2507.54190  2037.26227    47.69190   849.83839   652.27278
  n-local -2676.60551 -2676.60551 -2676.60551     0.00000     0.00000     0.00000
  augment  1408.92226  1408.92226  1408.92226     0.00000     0.00000     0.00000
  Kinetic 10509.50722 10506.87064 10502.55404     7.95240     4.51620    -1.33518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.06323   -21.14284   -28.70855     1.99776    -0.01011    -4.38312
  in kB      -9.27958   -15.01899   -20.39336     1.41913    -0.00718    -3.11358
  external pressure =      -14.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      3.76 kB
  Total+kin.     7.339       6.101      -2.155       0.866      -1.530       0.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.70964180 eV

  energy  without entropy=    -1434.67637336  energy(sigma->0) =    -1434.69855232
 
 d Force =-0.6225704E-01[-0.197E+00, 0.726E-01]  d Energy =-0.6240464E-01 0.148E-03
 d Force =-0.4584717E+01[-0.670E+01,-0.247E+01]  d Ewald  =-0.4586208E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1396


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.709642  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.310954 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5357: real time    0.6425
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4632.05       4589.58

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5499: real time   15.9564


--------------------------------------- Iteration   2894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7775: real time    3.7778
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9077: real time    3.9398

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6263380E-01  (-0.5985891E-02)
 number of electron     895.9999434 magnetization 
 augmentation part      199.7334739 magnetization 

  free energy =  -0.143464697966E+04  energy without entropy=  -0.143461269601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0759
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.5740: real time    3.5743
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7140: real time    3.7416

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7985522E-02  (-0.8583139E-02)
 number of electron     895.9999433 magnetization 
 augmentation part      199.7280120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.1487  2.1487  2.0149  1.8943  1.5589  1.5589  1.0914  1.0914  0.9889  0.9889
  0.9454  0.9454  0.8105  0.8105  0.6251  0.6251  0.7353  0.5446  0.5446  0.4685
  0.4685  0.5688  0.4808  0.4808  0.4827  0.4827  0.2770  0.3056  0.3056  0.3392
  0.3392  0.3129  0.4573  0.3921  0.3921  0.3739  0.4002

  free energy =  -0.143465496518E+04  energy without entropy=  -0.143462101858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0645
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4784: real time    3.4787
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6071: real time    3.6369

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3824095E-03  (-0.5121752E-03)
 number of electron     895.9999434 magnetization 
 augmentation part      199.7288636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1150  2.1150  2.0920  1.9251  1.5713  1.5713  1.1024  1.1024  0.9444  0.9444
  0.9808  0.9808  0.8485  0.8485  0.6147  0.6147  0.7185  0.5001  0.5001  0.5583
  0.5583  0.4865  0.4865  0.5470  0.5470  0.2928  0.2928  0.2602  0.3797  0.3797
  0.3617  0.3617  0.3472  0.4423  0.4085  0.4085  0.3909  0.4108

  free energy =  -0.143465534759E+04  energy without entropy=  -0.143462125146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2894(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0835
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2013: real time    2.2016
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2720: real time    2.3122

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3856383E-04  (-0.5587727E-04)
 number of electron     895.9999434 magnetization 
 augmentation part      199.7288636 magnetization 

  free energy =  -0.143465538615E+04  energy without entropy=  -0.143462129676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5534: real time    0.5536
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0629: real time    0.0633
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.96221-17264.27837-17065.72227    -2.28479  -473.99954  -364.97971
  Hartree  2555.11433  2506.11836  2683.24542   -46.97329  -387.60714  -266.83153
  E(xc)   -3994.15202 -3993.42908 -3990.15887     3.68593    -1.72574    -4.14560
  Local    2307.83341  2467.20372  2084.67305    39.05977   858.57948   633.80231
  n-local -2676.64408 -2676.64408 -2676.64408     0.00000     0.00000     0.00000
  augment  1408.92021  1408.92021  1408.92021     0.00000     0.00000     0.00000
  Kinetic 10509.90084 10507.19945 10502.84778     8.46391     4.67918    -2.04576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.62101   -20.54127   -28.47023     1.95153    -0.07376    -4.20028
  in kB      -8.96544   -14.59166   -20.22406     1.38628    -0.05239    -2.98371
  external pressure =      -14.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.07 kB
  Total+kin.     7.607       6.558      -1.963       0.814      -1.399       0.574


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.65538615 eV

  energy  without entropy=    -1434.62129676  energy(sigma->0) =    -1434.64402302
 
 d Force =-0.5410490E-01[-0.190E+00, 0.815E-01]  d Energy =-0.5425564E-01 0.151E-03
 d Force =-0.4415032E+01[-0.654E+01,-0.229E+01]  d Ewald  =-0.4416660E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1248


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.655386  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.256699 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5331: real time    0.6711
    FEWALD:  cpu time    0.0087: real time    0.0098

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4630.64       4591.97

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4477: real time   15.8131


--------------------------------------- Iteration   2895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1102
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8254: real time    3.8258
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9534: real time    4.0263

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5727250E-01  (-0.6825074E-02)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7369971 magnetization 

  free energy =  -0.143459807509E+04  energy without entropy=  -0.143456271199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0722
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5591: real time    3.5595
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6871: real time    3.7255

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8487410E-02  (-0.9081218E-02)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7316430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2296  2.1027  2.1027  1.7274  1.7274  1.3463  1.1074  1.1074  0.9678  0.9678
  0.8266  0.8266  0.8080  0.5465  0.5465  0.6258  0.6258  0.6235  0.4461  0.4461
  0.4667  0.4667  0.5033  0.5033  0.2398  0.2594  0.3143  0.3143  0.5349  0.3443
  0.3443  0.3691  0.4231  0.4231  0.4338

  free energy =  -0.143460656250E+04  energy without entropy=  -0.143457112884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0819
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4271: real time    3.4275
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5567: real time    3.6040

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4403903E-03  (-0.5262530E-03)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7325259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2505  2.0705  2.0705  1.7090  1.7090  1.4124  1.0909  1.0909  0.9649  0.9649
  0.9687  0.9687  0.5299  0.5299  0.7354  0.7354  0.6278  0.4433  0.4433  0.5685
  0.5685  0.5232  0.5232  0.4867  0.4867  0.4043  0.4043  0.3226  0.3226  0.2621
  0.2777  0.3346  0.3346  0.3683  0.4250  0.4250

  free energy =  -0.143460700289E+04  energy without entropy=  -0.143457175973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2895(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0807
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2682: real time    2.2685
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3417: real time    2.3755

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4052553E-04  (-0.5965434E-04)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7325259 magnetization 

  free energy =  -0.143460704342E+04  energy without entropy=  -0.143457175291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.29385-17239.85186-17094.54508     1.64813  -478.34430  -351.15997
  Hartree  2562.54686  2524.28410  2661.95563   -43.22766  -391.96304  -260.29594
  E(xc)   -3994.11495 -3993.57731 -3990.32990     3.69299    -1.55498    -4.00846
  Local    2291.74121  2424.99782  2134.89292    30.89764   866.86382   614.31543
  n-local -2676.75441 -2676.75441 -2676.75441     0.00000     0.00000     0.00000
  augment  1408.93578  1408.93578  1408.93578     0.00000     0.00000     0.00000
  Kinetic 10510.26623 10507.59343 10503.22883     8.96005     4.88323    -2.94813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.30459   -20.00392   -28.24771     1.97115    -0.11526    -4.09707
  in kB      -8.74067   -14.20995   -20.06599     1.40022    -0.08188    -2.91039
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.32 kB
  Total+kin.     7.793       6.954      -1.775       0.797      -1.258       0.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.60704342 eV

  energy  without entropy=    -1434.57175291  energy(sigma->0) =    -1434.59527992
 
 d Force =-0.4808649E-01[-0.184E+00, 0.883E-01]  d Energy =-0.4834274E-01 0.256E-03
 d Force =-0.4269945E+01[-0.641E+01,-0.213E+01]  d Ewald  =-0.4271678E+01 0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1396


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.607043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.208356 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5332: real time    0.6166
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4628.53       4591.27

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4965: real time   15.9342


--------------------------------------- Iteration   2896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0856
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7637: real time    3.7641
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8920: real time    3.9409

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5195832E-01  (-0.5179547E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.7408847 magnetization 

  free energy =  -0.143455504457E+04  energy without entropy=  -0.143451818289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0641
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5909: real time    3.5912
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7208: real time    3.7495

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7195178E-02  (-0.7757537E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7372401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.2784  2.1085  2.1085  1.7956  1.7956  1.2140  1.2140  1.1217  1.0837  1.0837
  0.9676  0.9676  0.6210  0.6210  0.7686  0.7686  0.6915  0.6915  0.4585  0.4585
  0.4015  0.4015  0.5003  0.5003  0.5570  0.2482  0.4881  0.4881  0.3079  0.3079
  0.3269  0.3741  0.3741  0.4079  0.4079  0.3762  0.4227  0.4227

  free energy =  -0.143456223975E+04  energy without entropy=  -0.143452538784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0631
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.4520: real time    3.4523
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5818: real time    3.6098

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3584921E-03  (-0.4490367E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7376420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2498  2.1119  2.1119  1.7871  1.7871  1.3191  1.2412  1.2412  1.0169  1.0169
  1.0084  1.0084  0.7593  0.7593  0.5268  0.5268  0.6128  0.6128  0.6618  0.6618
  0.5690  0.5690  0.4193  0.4193  0.4796  0.4796  0.2382  0.5420  0.3055  0.3055
  0.2986  0.3935  0.3935  0.3759  0.3759  0.3758  0.4038  0.4038  0.4362

  free energy =  -0.143456259824E+04  energy without entropy=  -0.143452579195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2896(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0634
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.2040: real time    2.2043
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2692: real time    2.2964

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2877421E-04  (-0.5201893E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7376420 magnetization 

  free energy =  -0.143456262701E+04  energy without entropy=  -0.143452589032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.29550-17214.54570-17124.69069     5.39698  -482.56184  -336.59618
  Hartree  2570.10484  2543.40390  2639.36909   -39.60462  -396.27979  -253.47508
  E(xc)   -3994.06903 -3993.71451 -3990.52261     3.69006    -1.38672    -3.86292
  Local    2275.20218  2380.93152  2187.78192    23.11586   874.96075   593.85771
  n-local -2676.94768 -2676.94768 -2676.94768     0.00000     0.00000     0.00000
  augment  1408.98420  1408.98420  1408.98420     0.00000     0.00000     0.00000
  Kinetic 10510.64221 10508.04531 10503.69125     9.43522     5.12052    -3.96834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.01025   -19.47443   -27.96600     2.03350    -0.14707    -4.04481
  in kB      -8.53158   -13.83382   -19.86587     1.44451    -0.10448    -2.87326
  external pressure =      -14.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.59 kB
  Total+kin.     7.970       7.328      -1.538       0.797      -1.121       0.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.56262701 eV

  energy  without entropy=    -1434.52589032  energy(sigma->0) =    -1434.55038145
 
 d Force =-0.4414892E-01[-0.181E+00, 0.929E-01]  d Energy =-0.4441640E-01 0.267E-03
 d Force =-0.4157252E+01[-0.631E+01,-0.200E+01]  d Ewald  =-0.4159022E+01 0.177E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0108

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.562627  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.163940 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5356: real time    0.6228
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36836.30 KBytes
  max/ min on nodes  :       4626.14       4590.84

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4138: real time   15.7703


--------------------------------------- Iteration   2897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0267
     EDDAV:  cpu time    3.7768: real time    3.7773
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9038: real time    3.9321

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4999076E-01  (-0.5125336E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7481496 magnetization 

  free energy =  -0.143451260748E+04  energy without entropy=  -0.143447501443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0650
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6071: real time    3.6074
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7463: real time    3.7676

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7529447E-02  (-0.8107657E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7420961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1441  2.1441  1.8673  1.8673  1.5564  1.5564  1.1267  1.1267  1.0951  0.8385
  0.8385  0.7881  0.7881  0.6766  0.6766  0.7038  0.7038  0.5562  0.5562  0.5696
  0.4851  0.4851  0.4244  0.4244  0.3801  0.3801  0.2675  0.3071  0.3071  0.3094
  0.3094  0.3330  0.4074  0.4074  0.3837  0.3837

  free energy =  -0.143452013693E+04  energy without entropy=  -0.143448275109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0659
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.4364: real time    3.4367
       DOS:  cpu time    0.0022: real time    1.0089
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5743: real time    4.6029

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3533763E-03  (-0.4496518E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7431689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1687  2.1687  1.8627  1.8627  1.5666  1.5666  1.1242  1.1242  1.1018  0.8976
  0.8976  0.6962  0.6962  0.7582  0.7582  0.6838  0.6838  0.5626  0.5626  0.4752
  0.4752  0.5705  0.4775  0.4775  0.3828  0.3828  0.3006  0.3006  0.2736  0.3152
  0.3152  0.3353  0.4436  0.4436  0.4020  0.4020  0.3867

  free energy =  -0.143452049030E+04  energy without entropy=  -0.143448306534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2897(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0697: real time    0.6883
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1490: real time    2.1492
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2463: real time    2.8654

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3225371E-04  (-0.4716353E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.7431689 magnetization 

  free energy =  -0.143452052256E+04  energy without entropy=  -0.143448304637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.89247-17188.58675-17155.96993     8.90936  -486.64988  -321.33675
  Hartree  2578.34771  2563.05193  2615.69208   -36.13631  -400.41029  -246.43811
  E(xc)   -3994.01591 -3993.84721 -3990.74374     3.67930    -1.21652    -3.71303
  Local    2257.53724  2335.64929  2242.89109    15.79200   882.74100   572.50834
  n-local -2677.20731 -2677.20731 -2677.20731     0.00000     0.00000     0.00000
  augment  1409.04251  1409.04251  1409.04251     0.00000     0.00000     0.00000
  Kinetic 10511.01015 10508.56236 10504.25703     9.87885     5.36039    -5.06888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.80955   -18.96666   -27.66976     2.12320    -0.17530    -4.04843
  in kB      -8.38901   -13.47312   -19.65544     1.50823    -0.12452    -2.87583
  external pressure =      -13.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.83 kB
  Total+kin.     8.089       7.670      -1.283       0.805      -0.993       0.507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.52052256 eV

  energy  without entropy=    -1434.48304637  energy(sigma->0) =    -1434.50803049
 
 d Force =-0.4190797E-01[-0.179E+00, 0.956E-01]  d Energy =-0.4210446E-01 0.196E-03
 d Force =-0.4080818E+01[-0.625E+01,-0.191E+01]  d Ewald  =-0.4082590E+01 0.177E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1301


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.520523  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.121835 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5364: real time    0.6069
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4628.81       4591.27

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4323: real time   17.2989


--------------------------------------- Iteration   2898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0830
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7301: real time    3.7305
       DOS:  cpu time    0.0020: real time    0.1708
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    4.0718

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4884338E-01  (-0.5790463E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7530108 magnetization 

  free energy =  -0.143447164692E+04  energy without entropy=  -0.143443485111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.1974
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6197: real time    3.6202
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7552: real time    3.9116

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7687694E-02  (-0.8278025E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7484436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.2373  2.2373  1.7532  1.7532  1.6859  1.6859  1.1042  1.1042  1.0983  1.0375
  1.0375  0.8136  0.8136  0.7064  0.7064  0.7682  0.7682  0.6703  0.5958  0.5958
  0.5475  0.5475  0.4388  0.4388  0.3844  0.3844  0.5009  0.4553  0.4553  0.2882
  0.2882  0.3162  0.3162  0.3236  0.3938  0.3938  0.3429  0.3859  0.3859

  free energy =  -0.143447933461E+04  energy without entropy=  -0.143444248160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4610: real time    3.4613
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5992: real time    3.6188

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3350318E-03  (-0.4540078E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7485638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.2255  2.2255  1.7181  1.7181  1.4688  1.4688  1.0283  1.0283  1.0450  1.0450
  0.8541  0.8541  0.7450  0.7450  0.5970  0.5970  0.6405  0.5010  0.5010  0.5299
  0.5299  0.4167  0.4167  0.2507  0.4701  0.2979  0.2979  0.3339  0.3339  0.4154
  0.4154  0.3858  0.3858  0.3582  0.3976

  free energy =  -0.143447966964E+04  energy without entropy=  -0.143444294565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2898(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0714
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    2.2738: real time    2.2740
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3383: real time    2.3718

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2544661E-04  (-0.6119688E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7485638 magnetization 

  free energy =  -0.143447969509E+04  energy without entropy=  -0.143444305820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.00276-17162.21809-17188.18149    12.13436  -490.60149  -305.43506
  Hartree  2587.14883  2583.02234  2591.35610   -32.94559  -404.35090  -239.00020
  E(xc)   -3993.95928 -3993.97077 -3990.98646     3.66693    -1.04312    -3.56257
  Local    2238.85159  2289.61816  2299.66823     9.12650   890.19377   550.12290
  n-local -2677.56443 -2677.56443 -2677.56443     0.00000     0.00000     0.00000
  augment  1409.12002  1409.12002  1409.12002     0.00000     0.00000     0.00000
  Kinetic 10511.37615 10509.09799 10504.88278    10.26529     5.55691    -6.20039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.66135   -18.52625   -27.33672     2.24750    -0.24484    -4.07531
  in kB      -8.28373   -13.16028   -19.41886     1.59653    -0.17392    -2.89493
  external pressure =      -13.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.04 kB
  Total+kin.     8.180       7.946      -0.995       0.827      -0.908       0.425


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.47969509 eV

  energy  without entropy=    -1434.44305820  energy(sigma->0) =    -1434.46748279
 
 d Force =-0.4089644E-01[-0.179E+00, 0.967E-01]  d Energy =-0.4082747E-01-0.690E-04
 d Force =-0.4045236E+01[-0.623E+01,-0.186E+01]  d Ewald  =-0.4046939E+01 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1422


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.479695  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.081008 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5420: real time    0.7846
    FEWALD:  cpu time    0.0088: real time    0.0099

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4629.66       4592.25

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5077: real time   16.2987


--------------------------------------- Iteration   2899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1416
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7814: real time    3.7817
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9073: real time    4.0129

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4892775E-01  (-0.5490772E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7588963 magnetization 

  free energy =  -0.143443074190E+04  energy without entropy=  -0.143439758812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0756
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5888: real time    3.5892
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7304: real time    3.7581

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7988697E-02  (-0.8700500E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7521086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.2229  2.2229  1.6823  1.6823  1.5829  1.5829  1.0161  1.0161  1.0357  1.0357
  0.9782  0.9782  0.7750  0.7750  0.5912  0.5912  0.7094  0.7094  0.5423  0.5423
  0.5493  0.5493  0.4253  0.4253  0.2567  0.2917  0.2917  0.4095  0.4095  0.3370
  0.3370  0.3411  0.3719  0.3719  0.4130  0.4130  0.4222

  free energy =  -0.143443873059E+04  energy without entropy=  -0.143440540856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0756
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4207: real time    3.4210
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5651: real time    3.5930

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3819301E-03  (-0.4938465E-03)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7523989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.2363  2.2363  1.7144  1.7144  1.5863  1.5863  1.1208  1.1208  1.0245  1.0245
  0.9743  0.9743  0.7418  0.7418  0.7197  0.7197  0.5968  0.5968  0.5556  0.5556
  0.5789  0.5789  0.4399  0.4399  0.2622  0.2922  0.2922  0.4005  0.4005  0.3375
  0.3375  0.4195  0.4195  0.4178  0.4178  0.3324  0.3711  0.3711

  free energy =  -0.143443911252E+04  energy without entropy=  -0.143440599377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2899(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2162: real time    2.2165
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2868: real time    2.3067

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3345314E-04  (-0.5509268E-04)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7523989 magnetization 

  free energy =  -0.143443914598E+04  energy without entropy=  -0.143440596428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5674: real time    0.5676
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.53854-17135.69393-17221.11507    15.02522  -494.40370  -288.94959
  Hartree  2596.42602  2603.13401  2565.85730   -29.92527  -408.18279  -231.41734
  E(xc)   -3993.91531 -3994.10461 -3991.26930     3.65869    -0.87034    -3.41553
  Local    2218.96084  2243.10369  2358.19071     3.06770   897.37457   526.98959
  n-local -2677.96813 -2677.96813 -2677.96813     0.00000     0.00000     0.00000
  augment  1409.14923  1409.14923  1409.14923     0.00000     0.00000     0.00000
  Kinetic 10511.74303 10509.66364 10505.54806    10.58581     5.70691    -7.32301
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.77433   -18.34757   -27.23867     2.41215    -0.37534    -4.11588
  in kB      -8.36399   -13.03335   -19.34921     1.71349    -0.26663    -2.92375
  external pressure =      -13.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.08 kB
  Total+kin.     8.095       8.019      -0.866       0.868      -0.882       0.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43914598 eV

  energy  without entropy=    -1434.40596428  energy(sigma->0) =    -1434.42808541
 
 d Force =-0.4045412E-01[-0.178E+00, 0.970E-01]  d Energy =-0.4054911E-01 0.950E-04
 d Force =-0.4053314E+01[-0.626E+01,-0.185E+01]  d Ewald  =-0.4054900E+01 0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.439146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.040459 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5322: real time    0.6940
    FEWALD:  cpu time    0.0092: real time    0.0100

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4629.66       4595.48

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4491: real time   15.9142


--------------------------------------- Iteration   2900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0895
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7409: real time    3.7412
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.9205

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4857874E-01  (-0.4323382E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7581779 magnetization 

  free energy =  -0.143439053379E+04  energy without entropy=  -0.143436393180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0762
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6306: real time    3.6310
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7593: real time    3.8011

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7208337E-02  (-0.7974488E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7558500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2068  2.2068  1.7819  1.7819  1.4686  1.4686  1.1061  1.1061  1.1149  1.1149
  0.8896  0.8896  0.7908  0.7908  0.5882  0.5882  0.4662  0.4662  0.5595  0.5595
  0.2356  0.3024  0.3024  0.5122  0.5122  0.3446  0.3446  0.4174  0.4174  0.4325
  0.4325  0.3681  0.3681  0.3997  0.3997

  free energy =  -0.143439774212E+04  energy without entropy=  -0.143437105162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4325: real time    3.4328
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5758: real time    3.5973

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2921358E-03  (-0.4584356E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7561512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.1941  2.1941  1.7814  1.7814  1.4756  1.3167  1.3167  1.1460  1.1460  0.9617
  0.9617  1.0298  0.7927  0.7927  0.6026  0.6026  0.2168  0.4829  0.4829  0.4970
  0.4970  0.5508  0.5508  0.3114  0.3114  0.5103  0.4716  0.4167  0.4167  0.3353
  0.3353  0.3879  0.3879  0.3917  0.3917  0.4003

  free energy =  -0.143439803426E+04  energy without entropy=  -0.143437159076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2900(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0632: real time    0.0914
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2179: real time    2.2182
       DOS:  cpu time    0.0017: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3080: real time    2.3375

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.1574421E-04  (-0.5826095E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7561512 magnetization 

  free energy =  -0.143439801851E+04  energy without entropy=  -0.143437157907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17089.41152-17109.27823-17254.55020    17.54086  -498.03649  -271.94621
  Hartree  2606.54696  2623.06966  2539.88436   -27.14991  -411.54888  -223.45623
  E(xc)   -3993.87255 -3994.22501 -3991.56755     3.65218    -0.68737    -3.27662
  Local    2197.53517  2196.85659  2417.72958    -2.33449   903.93652   502.92949
  n-local -2678.41556 -2678.41556 -2678.41556     0.00000     0.00000     0.00000
  augment  1409.18794  1409.18794  1409.18794     0.00000     0.00000     0.00000
  Kinetic 10512.10847 10510.23779 10506.23310    10.82151     5.78367    -8.37465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.95256   -18.19829   -27.12981     2.53015    -0.55256    -4.12422
  in kB      -8.49060   -12.92731   -19.27188     1.79731    -0.39252    -2.92968
  external pressure =      -13.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.10 kB
  Total+kin.     7.973       8.053      -0.722       0.870      -0.905       0.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.39801851 eV

  energy  without entropy=    -1434.37157907  energy(sigma->0) =    -1434.38920537
 
 d Force =-0.4070571E-01[-0.178E+00, 0.970E-01]  d Energy =-0.4112746E-01 0.422E-03
 d Force =-0.4106213E+01[-0.633E+01,-0.188E+01]  d Ewald  =-0.4107631E+01 0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1273


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.398019  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.999331 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.6431
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4627.97       4597.17

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4480: real time   15.8386


--------------------------------------- Iteration   2901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7515: real time    3.7518
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8785: real time    3.9095

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4921745E-01  (-0.3294682E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7659004 magnetization 

  free energy =  -0.143434881681E+04  energy without entropy=  -0.143433229420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0914
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6328: real time    3.6331
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8148

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6438942E-02  (-0.7122834E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7625639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2171  2.2171  1.7392  1.7171  1.7171  1.2939  1.2939  1.3105  1.3105  0.9546
  0.9546  0.9145  0.8685  0.8685  0.6652  0.6652  0.5931  0.5931  0.4515  0.4515
  0.5545  0.5545  0.2317  0.3102  0.3102  0.5272  0.5156  0.4182  0.4182  0.3802
  0.3802  0.4070  0.4070  0.3985  0.3387  0.3387  0.3623  0.3623

  free energy =  -0.143435525575E+04  energy without entropy=  -0.143433883863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3916: real time    3.3919
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5314: real time    3.5542

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2544944E-03  (-0.4206389E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7619908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.2603  2.2603  1.8598  1.5774  1.5774  1.3894  1.3894  1.2954  1.2954  0.9526
  0.9526  0.9005  0.9005  0.8822  0.7944  0.7944  0.5901  0.5901  0.4422  0.4422
  0.5700  0.5700  0.2276  0.3415  0.3415  0.3156  0.3156  0.4981  0.4981  0.4188
  0.4188  0.3746  0.3746  0.4205  0.4205  0.3433  0.3832  0.3832  0.3851

  free energy =  -0.143435551025E+04  energy without entropy=  -0.143433886904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2901(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0655
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1493: real time    2.1506
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2223: real time    2.2432

 eigenvalue-minimisations  :   872
 total energy-change (2. order) : 0.9098148E-06  (-0.4602884E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7619908 magnetization 

  free energy =  -0.143435550934E+04  energy without entropy=  -0.143433900789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5657: real time    0.5670
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.53484-17083.24356-17288.25541    19.64870  -501.47301  -254.49687
  Hartree  2616.86970  2643.41864  2513.24391   -24.57590  -414.74641  -215.10140
  E(xc)   -3993.82059 -3994.31821 -3991.86272     3.65285    -0.49826    -3.14579
  Local    2175.13569  2150.56601  2478.26824    -7.06368   910.14325   477.99711
  n-local -2678.87795 -2678.87795 -2678.87795     0.00000     0.00000     0.00000
  augment  1409.26773  1409.26773  1409.26773     0.00000     0.00000     0.00000
  Kinetic 10512.53613 10510.84795 10506.92545    10.96473     5.80670    -9.33143
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.05560   -17.97085   -26.92220     2.62671    -0.76773    -4.07837
  in kB      -8.56379   -12.76574   -19.12441     1.86590    -0.54536    -2.89711
  external pressure =      -13.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.18 kB
  Total+kin.     7.916       8.125      -0.500       0.852      -0.973       0.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.35550934 eV

  energy  without entropy=    -1434.33900789  energy(sigma->0) =    -1434.35000885
 
 d Force =-0.4197914E-01[-0.180E+00, 0.960E-01]  d Energy =-0.4250918E-01 0.530E-03
 d Force =-0.4204417E+01[-0.645E+01,-0.196E+01]  d Ewald  =-0.4205637E+01 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.355509  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.956822 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5283: real time    0.6283
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4624.03       4596.89

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3591: real time   15.6749


--------------------------------------- Iteration   2902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7534: real time    3.7537
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8804: real time    3.9129

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5142404E-01  (-0.3123296E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7728962 magnetization 

  free energy =  -0.143430408621E+04  energy without entropy=  -0.143429884236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0771
    SETDIJ:  cpu time    0.0254: real time    0.0268
     EDDAV:  cpu time    3.6434: real time    3.6456
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7736: real time    3.8180

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6539584E-02  (-0.7204649E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7677519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2830  2.1116  1.8030  1.6107  1.5061  1.3782  1.3782  1.1635  1.1635  0.9728
  0.9349  0.9349  0.6689  0.6689  0.7467  0.7467  0.4551  0.4551  0.4556  0.4556
  0.5453  0.5453  0.2518  0.4805  0.4805  0.5119  0.3371  0.3371  0.4314  0.4314
  0.3255  0.3255  0.4191  0.3729  0.3729  0.3728

  free energy =  -0.143431062579E+04  energy without entropy=  -0.143430569828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0648
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4079: real time    3.4083
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5381: real time    3.5677

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2703863E-03  (-0.4325331E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7680611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.2674  2.0896  2.0896  1.7121  1.4645  1.4645  1.1604  1.1604  1.2030  0.9499
  0.9499  0.9530  0.8083  0.8083  0.6940  0.6940  0.4746  0.4746  0.5713  0.5713
  0.5494  0.5494  0.4375  0.4375  0.2522  0.5147  0.4299  0.4299  0.3409  0.3409
  0.3070  0.3367  0.3833  0.3833  0.4037  0.4037  0.3705

  free energy =  -0.143431089618E+04  energy without entropy=  -0.143430559287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2902(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2023: real time    2.2025
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2669: real time    2.2965

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2319153E-05  (-0.5187693E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.7680611 magnetization 

  free energy =  -0.143431089850E+04  energy without entropy=  -0.143430572124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.82892-17057.86605-17321.98988    21.32552  -504.68150  -236.67868
  Hartree  2628.34425  2662.93801  2486.69850   -22.41761  -417.60095  -206.59054
  E(xc)   -3993.75660 -3994.38707 -3992.15034     3.66076    -0.30584    -3.03220
  Local    2150.80478  2105.79091  2538.85296   -10.90006   915.76087   452.49069
  n-local -2679.35884 -2679.35884 -2679.35884     0.00000     0.00000     0.00000
  augment  1409.38335  1409.38335  1409.38335     0.00000     0.00000     0.00000
  Kinetic 10512.95973 10511.45914 10507.57899    11.01113     5.79968   -10.12716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.08373   -17.67203   -26.61673     2.67975    -1.02774    -3.93789
  in kB      -8.58378   -12.55347   -18.90742     1.90358    -0.73006    -2.79731
  external pressure =      -13.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.32 kB
  Total+kin.     7.922       8.229      -0.204       0.802      -1.089       0.264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.31089850 eV

  energy  without entropy=    -1434.30572124  energy(sigma->0) =    -1434.30917275
 
 d Force =-0.4423073E-01[-0.182E+00, 0.940E-01]  d Energy =-0.4461084E-01 0.380E-03
 d Force =-0.4348101E+01[-0.661E+01,-0.208E+01]  d Ewald  =-0.4349047E+01 0.945E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.310898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.912211 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5273: real time    0.5931
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4623.75       4598.02

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3899: real time   15.6961


--------------------------------------- Iteration   2903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0643
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7689: real time    3.7694
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8945: real time    3.9223

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5478812E-01  (-0.3577701E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7779304 magnetization 

  free energy =  -0.143425610805E+04  energy without entropy=  -0.143426198590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6273: real time    3.6276
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7658: real time    3.7875

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7070669E-02  (-0.7744774E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7705393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.3235  2.1058  1.8026  1.8026  1.4532  1.4532  1.3875  1.0316  1.0316  1.0901
  1.0901  0.9475  0.9475  0.9260  0.7204  0.7204  0.7511  0.7511  0.4635  0.4635
  0.5602  0.5602  0.4152  0.4152  0.5491  0.4457  0.4457  0.2680  0.4366  0.4366
  0.3837  0.3837  0.3446  0.3446  0.3103  0.3103  0.3871  0.3871  0.3516

  free energy =  -0.143426317872E+04  energy without entropy=  -0.143426893245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3719: real time    3.3722
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5102: real time    3.5296

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2983052E-03  (-0.4508516E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7718652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.0273  2.0273  1.9630  1.9093  1.3154  1.2322  1.2322  1.0133  1.0133  0.9752
  0.9752  0.8115  0.8115  0.8324  0.8324  0.7734  0.4852  0.4852  0.4534  0.4534
  0.6146  0.5690  0.5690  0.3000  0.3000  0.2856  0.3890  0.3890  0.3719  0.3719
  0.4468  0.4468  0.3373  0.3955  0.3593

  free energy =  -0.143426347703E+04  energy without entropy=  -0.143426929784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2903(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0623
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2799: real time    2.2801
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3441: real time    2.3702

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1801491E-04  (-0.5969385E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.7718652 magnetization 

  free energy =  -0.143426349504E+04  energy without entropy=  -0.143426925823E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17051.22506-17033.42006-17355.50228    22.55789  -507.62925  -218.57492
  Hartree  2640.22617  2681.79056  2460.34808   -20.32220  -419.97574  -197.57706
  E(xc)   -3993.70951 -3994.44270 -3992.43905     3.67631    -0.10618    -2.93738
  Local    2125.04406  2062.49975  2599.03486   -14.21346   920.64088   426.14739
  n-local -2679.75993 -2679.75993 -2679.75993     0.00000     0.00000     0.00000
  augment  1409.47688  1409.47688  1409.47688     0.00000     0.00000     0.00000
  Kinetic 10513.39488 10511.97965 10508.10612    10.96049     5.80412   -10.74248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.18400   -17.50733   -26.36680     2.65904    -1.26617    -3.68444
  in kB      -8.65500   -12.43648   -18.72987     1.88887    -0.89944    -2.61727
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.39 kB
  Total+kin.     7.890       8.222       0.057       0.700      -1.207       0.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26349504 eV

  energy  without entropy=    -1434.26925823  energy(sigma->0) =    -1434.26541610
 
 d Force =-0.4730301E-01[-0.186E+00, 0.911E-01]  d Energy =-0.4740345E-01 0.100E-03
 d Force =-0.4536665E+01[-0.682E+01,-0.225E+01]  d Ewald  =-0.4537333E+01 0.668E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.263495  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.864808 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5267: real time    0.5894
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4620.94       4597.31

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4632: real time   15.6892


--------------------------------------- Iteration   2904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0922
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7401: real time    3.7404
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8662: real time    3.9223

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5897620E-01  (-0.4126120E-02)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7786458 magnetization 

  free energy =  -0.143420450082E+04  energy without entropy=  -0.143421964069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0692
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6682: real time    3.6685
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7992: real time    3.8346

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8154601E-02  (-0.8881595E-02)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7740285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.0398  2.0398  2.0453  1.8357  1.3668  1.3668  1.3661  1.1055  1.1055  1.0268
  1.0268  0.9297  0.9297  0.8195  0.8195  0.5494  0.5494  0.7027  0.6949  0.4557
  0.4557  0.5341  0.4144  0.4144  0.4806  0.4806  0.4002  0.4002  0.2837  0.2951
  0.2951  0.4696  0.3486  0.3486  0.4082  0.4082  0.3606

  free energy =  -0.143421265543E+04  energy without entropy=  -0.143422812734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0902
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3987: real time    3.3995
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5287: real time    3.5844

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3568179E-03  (-0.5012867E-03)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7749556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.0732  2.0732  2.0420  1.8520  1.3643  1.3643  1.3698  1.2088  1.2088  1.0050
  1.0050  0.9345  0.9345  0.8119  0.8119  0.5694  0.5694  0.6656  0.6656  0.4376
  0.4376  0.5658  0.5658  0.2519  0.5042  0.4241  0.4241  0.3000  0.3000  0.3937
  0.3937  0.4074  0.4074  0.4372  0.3919  0.3919  0.3909  0.3402

  free energy =  -0.143421301224E+04  energy without entropy=  -0.143422831581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2904(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0625
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.1868: real time    2.1870
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2579: real time    2.2762

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2895303E-04  (-0.5372367E-04)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7749556 magnetization 

  free energy =  -0.143421304120E+04  energy without entropy=  -0.143422840949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17036.67410-17010.17281-17388.53327    23.34284  -510.28223  -200.27304
  Hartree  2653.10404  2700.35764  2433.58214   -18.60837  -421.96770  -188.53363
  E(xc)   -3993.67099 -3994.48049 -3992.73092     3.70103     0.09035    -2.86139
  Local    2097.27878  2020.65147  2659.19258   -16.65129   924.80005   399.53791
  n-local -2680.11325 -2680.11325 -2680.11325     0.00000     0.00000     0.00000
  augment  1409.54492  1409.54492  1409.54492     0.00000     0.00000     0.00000
  Kinetic 10513.82660 10512.41161 10508.56604    10.83171     5.88696   -11.16012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.33547   -17.43238   -26.12323     2.61591    -1.47258    -3.29026
  in kB      -8.76260   -12.38323   -18.55685     1.85823    -1.04606    -2.33727
  external pressure =      -13.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.43 kB
  Total+kin.     7.832       8.137       0.316       0.585      -1.316       0.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.21304120 eV

  energy  without entropy=    -1434.22840949  energy(sigma->0) =    -1434.21816396
 
 d Force =-0.5020321E-01[-0.188E+00, 0.875E-01]  d Energy =-0.5045385E-01 0.251E-03
 d Force =-0.4767128E+01[-0.708E+01,-0.246E+01]  d Ewald  =-0.4767483E+01 0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.213041  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.814354 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5184: real time    0.5741
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4621.78       4597.03

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3852: real time   15.6783


--------------------------------------- Iteration   2905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0617
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8000: real time    3.8003
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    3.9545

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6301596E-01  (-0.4556062E-02)
 number of electron     895.9999693 magnetization 
 augmentation part      199.7809285 magnetization 

  free energy =  -0.143414999629E+04  energy without entropy=  -0.143417246375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0796
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6458: real time    3.6464
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7759: real time    3.8202

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8897245E-02  (-0.9580957E-02)
 number of electron     895.9999693 magnetization 
 augmentation part      199.7745817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.1405  2.1405  2.0856  1.8919  1.5006  1.5006  1.1683  1.1683  1.0851  1.0851
  0.8099  0.8099  0.7438  0.7438  0.6936  0.5139  0.5139  0.4196  0.4196  0.4900
  0.4900  0.5753  0.2993  0.2993  0.3647  0.3647  0.4766  0.4766  0.3695  0.3695
  0.3648  0.3648  0.5069  0.4546  0.4546

  free energy =  -0.143415889353E+04  energy without entropy=  -0.143418139409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1038
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4403: real time    3.4406
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5703: real time    3.6390

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3666062E-03  (-0.5236346E-03)
 number of electron     895.9999693 magnetization 
 augmentation part      199.7762956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.1487  2.1487  2.1066  1.8472  1.4404  1.4404  1.3511  1.3511  1.0443  1.0443
  0.8850  0.8850  0.7015  0.7015  0.7048  0.5735  0.5735  0.4271  0.4271  0.5767
  0.5360  0.5360  0.4774  0.4774  0.3039  0.3039  0.3914  0.3914  0.3430  0.3430
  0.3987  0.3987  0.3888  0.4680  0.4471  0.4471

  free energy =  -0.143415926014E+04  energy without entropy=  -0.143418159569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2905(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0654
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2480: real time    2.2482
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3218: real time    2.3419

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2762177E-04  (-0.5787033E-04)
 number of electron     895.9999693 magnetization 
 augmentation part      199.7762956 magnetization 

  free energy =  -0.143415928776E+04  energy without entropy=  -0.143418166118E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1954: real time    0.1954
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17021.14655-16988.37395-17420.82208    23.68624  -512.60746  -181.86524
  Hartree  2666.77507  2717.91832  2407.37647   -16.97092  -423.58758  -179.30784
  E(xc)   -3993.64735 -3994.50257 -3993.01790     3.72866     0.28806    -2.80554
  Local    2067.60585  1981.15658  2718.03683   -18.58939   928.23996   372.60484
  n-local -2680.37782 -2680.37782 -2680.37782     0.00000     0.00000     0.00000
  augment  1409.58443  1409.58443  1409.58443     0.00000     0.00000     0.00000
  Kinetic 10514.31125 10512.75206 10508.90395    10.63865     6.05169   -11.38850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.52660   -17.47443   -25.94760     2.49324    -1.61532    -2.76228
  in kB      -8.89837   -12.41310   -18.43209     1.77109    -1.14745    -1.96221
  external pressure =      -13.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.41 kB
  Total+kin.     7.760       7.955       0.528       0.420      -1.393       0.897


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.15928776 eV

  energy  without entropy=    -1434.18166118  energy(sigma->0) =    -1434.16674557
 
 d Force =-0.5320496E-01[-0.191E+00, 0.849E-01]  d Energy =-0.5375344E-01 0.548E-03
 d Force =-0.5037773E+01[-0.737E+01,-0.271E+01]  d Ewald  =-0.5037823E+01 0.497E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1166


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.159288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.760600 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5240: real time    0.6215
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4625.58       4595.62

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5265: real time   15.8858


--------------------------------------- Iteration   2906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0662
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7274: real time    3.7277
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8542: real time    3.8835

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6627478E-01  (-0.4368086E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.7814708 magnetization 

  free energy =  -0.143409298536E+04  energy without entropy=  -0.143411946590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0645
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6377: real time    3.6381
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7756: real time    3.7978

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8878675E-02  (-0.9569708E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.7783570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.1936  2.1936  2.0887  1.7047  1.4279  1.4279  1.4347  1.4347  1.1417  1.1417
  1.0175  1.0175  0.7780  0.7780  0.6888  0.6888  0.7127  0.4699  0.4699  0.5919
  0.5919  0.4219  0.4219  0.2527  0.4796  0.4796  0.3851  0.3851  0.2927  0.3269
  0.3269  0.4591  0.4591  0.4663  0.4210  0.4210  0.3904  0.3904

  free energy =  -0.143410186403E+04  energy without entropy=  -0.143412853769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0832
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4535: real time    3.4543
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6022: real time    3.6330

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3664976E-03  (-0.5192507E-03)
 number of electron     895.9999665 magnetization 
 augmentation part      199.7786495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.1795  2.1795  2.0770  1.8131  1.5305  1.5305  1.3345  1.3345  1.1266  1.1266
  1.0283  1.0283  0.8483  0.8483  0.7174  0.7174  0.7062  0.4706  0.4706  0.6414
  0.5112  0.5112  0.2532  0.4415  0.4415  0.4005  0.4005  0.5558  0.2925  0.3423
  0.3423  0.3945  0.3945  0.4810  0.4810  0.3741  0.3741  0.4431  0.4431

  free energy =  -0.143410223053E+04  energy without entropy=  -0.143412875948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2906(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0736
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2878: real time    2.2880
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3641: real time    2.3893

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2769583E-04  (-0.5647756E-04)
 number of electron     895.9999665 magnetization 
 augmentation part      199.7786495 magnetization 

  free energy =  -0.143410225823E+04  energy without entropy=  -0.143412885800E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.64413-16968.25218-17452.10345    23.60280  -514.57731  -163.44878
  Hartree  2680.78101  2734.54246  2381.88489   -15.58417  -424.70191  -169.85249
  E(xc)   -3993.61690 -3994.48835 -3993.27490     3.75655     0.48379    -2.76468
  Local    2036.72122  1944.34734  2775.35014   -19.87541   930.78852   345.42103
  n-local -2680.64862 -2680.64862 -2680.64862     0.00000     0.00000     0.00000
  augment  1409.66132  1409.66132  1409.66132     0.00000     0.00000     0.00000
  Kinetic 10514.91033 10513.08949 10509.16853    10.40028     6.30428   -11.46120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.46724   -17.38001   -25.59356     2.30005    -1.70264    -2.10613
  in kB      -8.85620   -12.34603   -18.18060     1.63386    -1.20948    -1.49611
  external pressure =      -13.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.53 kB
  Total+kin.     7.878       7.859       0.864       0.212      -1.443       1.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.10225823 eV

  energy  without entropy=    -1434.12885800  energy(sigma->0) =    -1434.11112482
 
 d Force =-0.5654752E-01[-0.194E+00, 0.812E-01]  d Energy =-0.5702953E-01 0.482E-03
 d Force =-0.5343692E+01[-0.770E+01,-0.299E+01]  d Ewald  =-0.5343432E+01-0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.102258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.703571 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5242: real time    0.5899
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4628.11       4594.08

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5272: real time   15.8090


--------------------------------------- Iteration   2907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0644
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7553: real time    3.7557
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8799: real time    3.9076

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6847636E-01  (-0.4278832E-02)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7868962 magnetization 

  free energy =  -0.143403375417E+04  energy without entropy=  -0.143406168050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6447: real time    3.6450
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7790: real time    3.8040

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8419741E-02  (-0.9114826E-02)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7786499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.0484  2.0484  1.9877  1.6744  1.6744  1.5311  1.2283  1.2283  1.1094  1.1094
  0.8400  0.8400  0.8176  0.8176  0.7677  0.7677  0.4664  0.4664  0.2131  0.5608
  0.5180  0.5180  0.3595  0.3595  0.3085  0.3085  0.4368  0.4368  0.3929  0.3929
  0.4323  0.4323  0.4498  0.3633  0.3633  0.4027

  free energy =  -0.143404217392E+04  energy without entropy=  -0.143407007077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0870
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3822: real time    3.3825
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5233: real time    3.5640

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3750473E-03  (-0.5052841E-03)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7807888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.1230  1.9389  1.9389  1.7361  1.7361  1.7240  1.2212  1.2212  1.2755  1.0392
  0.8289  0.8289  0.8555  0.8555  0.7892  0.7892  0.2001  0.4449  0.4449  0.5508
  0.5508  0.3632  0.3632  0.4326  0.4326  0.3261  0.3261  0.5174  0.5174  0.3076
  0.3981  0.3981  0.4678  0.4298  0.4298  0.3736  0.3736

  free energy =  -0.143404254896E+04  energy without entropy=  -0.143407036637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2907(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0625
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2452: real time    2.2454
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3099: real time    2.3367

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3365329E-04  (-0.5942912E-04)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7807888 magnetization 

  free energy =  -0.143404258262E+04  energy without entropy=  -0.143407043071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16987.20147-16950.00478-17482.11671    23.11277  -516.17046  -145.12456
  Hartree  2695.43726  2750.10658  2357.38537   -14.33080  -425.34748  -160.41480
  E(xc)   -3993.59958 -3994.45768 -3993.52578     3.78617     0.67255    -2.73395
  Local    2004.21410  1910.41240  2830.43585   -20.62992   932.46006   318.39302
  n-local -2680.87209 -2680.87209 -2680.87209     0.00000     0.00000     0.00000
  augment  1409.71577  1409.71577  1409.71577     0.00000     0.00000     0.00000
  Kinetic 10515.54935 10513.34613 10509.30361    10.10406     6.65285   -11.43383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.38814   -17.38516   -25.30546     2.04226    -1.73248    -1.31412
  in kB      -8.80002   -12.34969   -17.97594     1.45074    -1.23068    -0.93350
  external pressure =      -13.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.62 kB
  Total+kin.     8.023       7.682       1.150      -0.033      -1.461       1.783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.04258262 eV

  energy  without entropy=    -1434.07043071  energy(sigma->0) =    -1434.05186531
 
 d Force =-0.5938734E-01[-0.197E+00, 0.782E-01]  d Energy =-0.5967561E-01 0.288E-03
 d Force =-0.5677561E+01[-0.805E+01,-0.330E+01]  d Ewald  =-0.5677032E+01-0.529E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0135

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.042583  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.643895 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5307: real time    0.5942
    FEWALD:  cpu time    0.0087: real time    0.0097

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4628.67       4593.23

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4307: real time   15.7388


--------------------------------------- Iteration   2908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0815
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6992: real time    3.6995
       DOS:  cpu time    0.0021: real time    0.0583
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8269: real time    3.9280

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7162972E-01  (-0.4388333E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7843393 magnetization 

  free energy =  -0.143397091924E+04  energy without entropy=  -0.143399692062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0757
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6409: real time    3.6413
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8138

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8894042E-02  (-0.9547373E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7806963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.0195  2.0195  1.9824  1.8197  1.6831  1.6831  1.2635  1.2635  1.1855  1.1855
  0.8397  0.8397  0.9073  0.9073  0.7608  0.6951  0.6951  0.4532  0.4532  0.5085
  0.5085  0.5541  0.5541  0.2161  0.5311  0.3627  0.3627  0.3127  0.3127  0.4181
  0.4181  0.3209  0.4634  0.4317  0.4317  0.4065  0.4065  0.3731  0.3731

  free energy =  -0.143397981328E+04  energy without entropy=  -0.143400600951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.3574: real time    3.3577
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0603
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4952: real time    3.5181

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3746738E-03  (-0.4946955E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7808341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1860  2.1860  1.7772  1.6198  1.6198  1.3760  1.3760  1.1499  1.1499  1.0424
  0.8032  0.8032  0.5717  0.5717  0.6690  0.6690  0.5973  0.5973  0.4665  0.4665
  0.2163  0.4233  0.4233  0.5398  0.5398  0.3734  0.3734  0.4247  0.4247  0.3441
  0.3441  0.3454  0.3454  0.4363  0.4363

  free energy =  -0.143398018795E+04  energy without entropy=  -0.143400636824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2908(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0780
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3329: real time    2.3331
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4051: real time    2.4393

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3053416E-04  (-0.6475298E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7808341 magnetization 

  free energy =  -0.143398021849E+04  energy without entropy=  -0.143400637774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1944: real time    0.1945
    FORCOR:  cpu time    0.0640: real time    0.0650
    FORHAR:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16968.89185-16933.79189-17510.60861    22.23982  -517.37448  -126.99853
  Hartree  2710.46610  2764.15607  2333.38531   -13.22445  -425.53353  -150.91268
  E(xc)   -3993.59399 -3994.41726 -3993.76691     3.81340     0.85735    -2.71032
  Local    1970.43693  1879.96072  2883.55322   -20.87825   933.27249   291.54067
  n-local -2681.09680 -2681.09680 -2681.09680     0.00000     0.00000     0.00000
  augment  1409.73388  1409.73388  1409.73388     0.00000     0.00000     0.00000
  Kinetic 10516.25228 10513.62121 10509.30367     9.73674     7.08100   -11.33514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.32493   -17.46554   -25.12771     1.68726    -1.69717    -0.41600
  in kB      -8.75511   -12.40679   -17.84967     1.19856    -1.20560    -0.29551
  external pressure =      -13.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.66 kB
  Total+kin.     8.170       7.445       1.352      -0.336      -1.441       2.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.98021849 eV

  energy  without entropy=    -1434.00637774  energy(sigma->0) =    -1433.98893824
 
 d Force =-0.6211679E-01[-0.200E+00, 0.755E-01]  d Energy =-0.6236413E-01 0.247E-03
 d Force =-0.6030995E+01[-0.843E+01,-0.364E+01]  d Ewald  =-0.6030234E+01-0.760E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.980218  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.581531 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5225: real time    0.6003
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4628.39       4591.97

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4403: real time   15.8167


--------------------------------------- Iteration   2909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0691
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7695: real time    3.7698
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9284

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7433998E-01  (-0.4855822E-02)
 number of electron     896.0000134 magnetization 
 augmentation part      199.7866853 magnetization 

  free energy =  -0.143390584797E+04  energy without entropy=  -0.143392726613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0670: real time    0.0969
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6280: real time    3.6283
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7891: real time    3.8198

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9095150E-02  (-0.9726710E-02)
 number of electron     896.0000134 magnetization 
 augmentation part      199.7784023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.1378  2.1378  1.7828  1.6740  1.6740  1.5690  1.4456  1.2120  1.2120  1.0252
  0.8681  0.8681  0.7221  0.7221  0.5265  0.5265  0.6880  0.6615  0.6615  0.4555
  0.4555  0.2301  0.4664  0.4664  0.3694  0.3694  0.4478  0.4478  0.4733  0.3389
  0.3389  0.3351  0.4048  0.4048  0.4222  0.3946  0.3795

  free energy =  -0.143391494312E+04  energy without entropy=  -0.143393661300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0938
    SETDIJ:  cpu time    0.0250: real time    0.0259
     EDDAV:  cpu time    3.3796: real time    3.3817
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5247: real time    3.5709

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3361127E-03  (-0.5222425E-03)
 number of electron     896.0000134 magnetization 
 augmentation part      199.7811435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1463  2.1463  1.7782  1.7782  1.6529  1.6529  1.3298  1.2114  1.2114  1.0696
  0.8671  0.8671  0.7293  0.7293  0.5250  0.5250  0.7008  0.7008  0.6292  0.4700
  0.4700  0.2404  0.5098  0.5098  0.4216  0.4216  0.3546  0.3546  0.4370  0.4370
  0.4860  0.3371  0.3513  0.3513  0.3767  0.3767  0.4236  0.3959

  free energy =  -0.143391527924E+04  energy without entropy=  -0.143393695343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2909(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2291: real time    2.2293
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3022: real time    2.3242

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1690583E-04  (-0.5809599E-04)
 number of electron     896.0000134 magnetization 
 augmentation part      199.7811435 magnetization 

  free energy =  -0.143391529614E+04  energy without entropy=  -0.143393700645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0595
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0414: real time    0.0419
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0284
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16949.82951-16919.73446-17537.33949    21.00747  -518.18499  -109.18325
  Hartree  2726.02810  2776.64122  2311.44386   -12.14943  -425.19635  -141.26803
  E(xc)   -3993.59085 -3994.36571 -3993.99262     3.83622     1.03741    -2.68957
  Local    1935.42112  1853.18401  2932.89031   -20.78200   933.16700   264.89668
  n-local -2681.37459 -2681.37459 -2681.37459     0.00000     0.00000     0.00000
  augment  1409.71705  1409.71705  1409.71705     0.00000     0.00000     0.00000
  Kinetic 10516.97443 10513.95951 10509.20343     9.28455     7.57006   -11.23896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.28572   -17.60444   -25.08353     1.19680    -1.60688     0.51688
  in kB      -8.72726   -12.50546   -17.81829     0.85016    -1.14146     0.36717
  external pressure =      -13.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.64 kB
  Total+kin.     8.312       7.161       1.453      -0.723      -1.389       2.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.91529614 eV

  energy  without entropy=    -1433.93700645  energy(sigma->0) =    -1433.92253291
 
 d Force =-0.6460644E-01[-0.202E+00, 0.730E-01]  d Energy =-0.6492235E-01 0.316E-03
 d Force =-0.6390118E+01[-0.880E+01,-0.398E+01]  d Ewald  =-0.6389130E+01-0.987E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1577


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0245

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.915296  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.516609 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5163: real time    0.6498
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4635.28       4590.70

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4280: real time   15.8904


--------------------------------------- Iteration   2910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0884
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.7719: real time    3.7722
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9504

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7606052E-01  (-0.5137745E-02)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7832600 magnetization 

  free energy =  -0.143383921872E+04  energy without entropy=  -0.143385431857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6215: real time    3.6218
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    3.7909

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8463921E-02  (-0.9197973E-02)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7795263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.2887  2.0741  1.8954  1.8954  1.6457  1.6457  1.2994  1.2994  1.1598  0.8696
  0.8696  0.7781  0.7781  0.6179  0.6179  0.4917  0.4917  0.5070  0.5070  0.4520
  0.4520  0.3478  0.3478  0.2736  0.2736  0.5214  0.5214  0.4089  0.4089  0.4492
  0.4492  0.3553  0.3553  0.4148  0.3890

  free energy =  -0.143384768264E+04  energy without entropy=  -0.143386267421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3952: real time    3.3955
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5308: real time    3.5519

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3613946E-03  (-0.5009799E-03)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7813337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2715  2.0808  1.9029  1.9029  1.6893  1.6893  1.3119  1.3119  1.2024  0.9037
  0.9037  0.7797  0.7797  0.6249  0.6249  0.5969  0.5969  0.4902  0.4902  0.4246
  0.4246  0.3112  0.3112  0.2755  0.2755  0.5084  0.5084  0.4015  0.4015  0.4519
  0.4519  0.3584  0.3584  0.4386  0.4386  0.3870

  free energy =  -0.143384804404E+04  energy without entropy=  -0.143386323331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2910(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0657
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2864: real time    2.2866
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3542: real time    2.3807

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1298297E-04  (-0.5704753E-04)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7813337 magnetization 

  free energy =  -0.143384805702E+04  energy without entropy=  -0.143386315221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16930.16719-16907.90542-17562.08605    19.44028  -518.60617   -91.79892
  Hartree  2741.95396  2788.19260  2290.42908   -11.32198  -424.58341  -131.78620
  E(xc)   -3993.58374 -3994.29914 -3994.19410     3.85489     1.20901    -2.66437
  Local    1899.61836  1829.60887  2979.50407   -20.07793   932.40245   238.92949
  n-local -2681.69417 -2681.69417 -2681.69417     0.00000     0.00000     0.00000
  augment  1409.70800  1409.70800  1409.70800     0.00000     0.00000     0.00000
  Kinetic 10517.68538 10514.37425 10508.97535     8.72546     8.10197   -11.16912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.11088   -17.64649   -24.98930     0.62072    -1.47615     1.51088
  in kB      -8.60306   -12.53533   -17.75135     0.44093    -1.04860     1.07327
  external pressure =      -12.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.70 kB
  Total+kin.     8.563       6.944       1.580      -1.157      -1.315       3.572


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.84805702 eV

  energy  without entropy=    -1433.86315221  energy(sigma->0) =    -1433.85308875
 
 d Force =-0.6658689E-01[-0.204E+00, 0.709E-01]  d Energy =-0.6723912E-01 0.652E-03
 d Force =-0.6745873E+01[-0.917E+01,-0.432E+01]  d Ewald  =-0.6744736E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.848057  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.449370 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5218: real time    0.5905
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4634.02       4589.72

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4772: real time   15.7599


--------------------------------------- Iteration   2911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7473: real time    3.7477
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8743: real time    3.9000

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7997443E-01  (-0.6179171E-02)
 number of electron     896.0000662 magnetization 
 augmentation part      199.7865775 magnetization 

  free energy =  -0.143376806961E+04  energy without entropy=  -0.143377550458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0831
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6412: real time    3.6415
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8191

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1071656E-01  (-0.1141369E-01)
 number of electron     896.0000662 magnetization 
 augmentation part      199.7830357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2757  2.0824  1.9132  1.7347  1.7347  1.7748  1.3370  1.3370  1.2469  0.9799
  0.9799  0.7545  0.7545  0.7903  0.7903  0.6029  0.6029  0.4839  0.4839  0.5044
  0.5044  0.4466  0.4466  0.2309  0.3168  0.3168  0.5151  0.2960  0.4721  0.4721
  0.4025  0.4025  0.4396  0.4396  0.3550  0.3550  0.4102  0.3650

  free energy =  -0.143377878617E+04  energy without entropy=  -0.143378631567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0724
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.3883: real time    3.3888
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5278: real time    3.5557

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4514873E-03  (-0.5776081E-03)
 number of electron     896.0000662 magnetization 
 augmentation part      199.7835713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.2785  2.1085  1.9053  1.7696  1.7696  1.7751  1.3576  1.3576  1.2844  1.0440
  1.0440  0.7468  0.7468  0.8014  0.8014  0.6661  0.6661  0.5043  0.5043  0.4883
  0.4883  0.2315  0.3114  0.3114  0.4882  0.4882  0.2722  0.4165  0.4165  0.4928
  0.4776  0.4776  0.3510  0.3510  0.3919  0.3919  0.4106  0.4106  0.4071

  free energy =  -0.143377923765E+04  energy without entropy=  -0.143378667342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2911(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2391: real time    2.2393
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3112: real time    2.3306

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4898390E-04  (-0.6616618E-04)
 number of electron     896.0000662 magnetization 
 augmentation part      199.7835713 magnetization 

  free energy =  -0.143377928664E+04  energy without entropy=  -0.143378675155E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16910.09640-16898.32930-17584.65296    17.56050  -518.65080   -74.97393
  Hartree  2758.04429  2798.43972  2271.39883   -10.72610  -423.55011  -122.61964
  E(xc)   -3993.56064 -3994.21746 -3994.36420     3.86872     1.37531    -2.63723
  Local    1863.42725  1809.63424  3022.07788   -18.80918   930.84138   213.85826
  n-local -2682.05725 -2682.05725 -2682.05725     0.00000     0.00000     0.00000
  augment  1409.71102  1409.71102  1409.71102     0.00000     0.00000     0.00000
  Kinetic 10518.34925 10514.94355 10508.64632     8.06002     8.65764   -11.12663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.81395   -17.50697   -24.87185    -0.04604    -1.32659     2.50083
  in kB      -8.39214   -12.43622   -17.66792    -0.03270    -0.94236     1.77648
  external pressure =      -12.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.83 kB
  Total+kin.     8.909       6.855       1.715      -1.640      -1.232       4.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.77928664 eV

  energy  without entropy=    -1433.78675155  energy(sigma->0) =    -1433.78177494
 
 d Force =-0.6838126E-01[-0.206E+00, 0.697E-01]  d Energy =-0.6877038E-01 0.389E-03
 d Force =-0.7081062E+01[-0.952E+01,-0.464E+01]  d Ewald  =-0.7079822E+01-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.2213


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.779287  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.380599 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5111: real time    0.6230
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4632.33       4588.03

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4094: real time   15.8704


--------------------------------------- Iteration   2912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1019
    SETDIJ:  cpu time    0.0243: real time    0.0251
     EDDAV:  cpu time    3.6771: real time    3.6774
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8715

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7830002E-01  (-0.5696058E-02)
 number of electron     896.0000540 magnetization 
 augmentation part      199.7900490 magnetization 

  free energy =  -0.143370093763E+04  energy without entropy=  -0.143370107845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0646
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5794: real time    3.5798
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0646: real time    0.0647
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7209: real time    3.7451

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8688747E-02  (-0.9334628E-02)
 number of electron     896.0000540 magnetization 
 augmentation part      199.7852900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.0874  2.0874  2.0959  1.7009  1.7009  1.4318  1.2288  1.2288  1.1837  1.1837
  0.7844  0.7844  0.7621  0.7621  0.5601  0.5601  0.6156  0.5456  0.5456  0.4637
  0.4637  0.2867  0.2867  0.5229  0.5229  0.4025  0.4025  0.3183  0.3183  0.3279
  0.4080  0.4080  0.4404  0.4258  0.4187  0.3748

  free energy =  -0.143370962638E+04  energy without entropy=  -0.143370939401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.1177
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.4092: real time    3.4097
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5502: real time    3.6182

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3517702E-03  (-0.5119891E-03)
 number of electron     896.0000540 magnetization 
 augmentation part      199.7851079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.1084  2.1084  2.0109  1.7363  1.7363  1.3792  1.3792  1.3870  1.1763  1.1763
  0.8739  0.8739  0.6709  0.6709  0.5371  0.5371  0.5620  0.5620  0.4825  0.4825
  0.2676  0.2676  0.6164  0.2995  0.2995  0.4119  0.4119  0.4882  0.4882  0.5091
  0.4112  0.4112  0.4645  0.4188  0.3397  0.3569  0.3821

  free energy =  -0.143370997815E+04  energy without entropy=  -0.143371015354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2912(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0626
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2162: real time    2.2169
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2829: real time    2.3084

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2076160E-04  (-0.5754273E-04)
 number of electron     896.0000540 magnetization 
 augmentation part      199.7851079 magnetization 

  free energy =  -0.143370999891E+04  energy without entropy=  -0.143370992593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5607: real time    0.5612
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16889.84525-16890.98174-17604.87234    15.38526  -518.33883   -58.84680
  Hartree  2774.02160  2807.18491  2253.80365   -10.21710  -422.04751  -113.48031
  E(xc)   -3993.52943 -3994.12997 -3994.51355     3.87472     1.53137    -2.60339
  Local    1827.21138  1793.30209  3060.83871   -17.14381   928.46271   189.52458
  n-local -2682.45929 -2682.45929 -2682.45929     0.00000     0.00000     0.00000
  augment  1409.68485  1409.68485  1409.68485     0.00000     0.00000     0.00000
  Kinetic 10518.90180 10515.64462 10508.20017     7.29883     9.22518   -11.10577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.64581   -17.38601   -24.94928    -0.80209    -1.16708     3.48831
  in kB      -8.27270   -12.35029   -17.72292    -0.56977    -0.82904     2.47795
  external pressure =      -12.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.88 kB
  Total+kin.     9.172       6.755       1.701      -2.170      -1.146       4.843


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.70999891 eV

  energy  without entropy=    -1433.70992593  energy(sigma->0) =    -1433.70997458
 
 d Force =-0.6918639E-01[-0.207E+00, 0.684E-01]  d Energy =-0.6928773E-01 0.101E-03
 d Force =-0.7380998E+01[-0.982E+01,-0.494E+01]  d Ewald  =-0.7379690E+01-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1311


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.709999  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.311311 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5280: real time    0.6161
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4632.47       4585.50

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2954: real time   15.6911


--------------------------------------- Iteration   2913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0706
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7100: real time    3.7103
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8379: real time    3.8719

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7861615E-01  (-0.6418742E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7895656 magnetization 

  free energy =  -0.143363136200E+04  energy without entropy=  -0.143362421727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0261
     EDDAV:  cpu time    3.6724: real time    3.6732
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8364

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1001969E-01  (-0.1065449E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7849400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1706  2.0398  2.0398  1.7827  1.7827  1.4117  1.4117  1.1033  1.1033  1.2633
  1.1659  1.1659  0.6421  0.6421  0.6793  0.6793  0.5355  0.5355  0.2738  0.2738
  0.5066  0.5066  0.5798  0.5798  0.4034  0.4034  0.2983  0.2983  0.4928  0.4928
  0.4262  0.4262  0.3906  0.3906  0.4420  0.4420  0.3577  0.3577  0.3734

  free energy =  -0.143364138169E+04  energy without entropy=  -0.143363435498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0766
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3878: real time    3.3881
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5227: real time    3.5581

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3818823E-03  (-0.5451431E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7850558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.0670  2.0670  1.7277  1.7277  1.6608  1.3660  1.3660  1.1092  1.1092  0.9558
  0.9558  0.9201  0.7239  0.7239  0.5900  0.5900  0.4730  0.4730  0.3516  0.3516
  0.5015  0.5015  0.3336  0.3336  0.2877  0.2877  0.5402  0.4707  0.4707  0.4122
  0.4122  0.3471  0.4522  0.4026  0.3941

  free energy =  -0.143364176357E+04  energy without entropy=  -0.143363497203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2913(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0674
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2913: real time    2.2916
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3667: real time    2.3864

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4043556E-04  (-0.5725968E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7850558 magnetization 

  free energy =  -0.143364180401E+04  energy without entropy=  -0.143363505987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16869.67157-16885.79178-17622.60853    12.93000  -517.69296   -43.56069
  Hartree  2789.71908  2814.35083  2238.41132    -9.83489  -420.25569  -104.68907
  E(xc)   -3993.49124 -3994.04036 -3994.64631     3.87201     1.67957    -2.56161
  Local    1791.52205  1780.72436  3094.90993   -15.03152   925.50580   166.38712
  n-local -2682.86968 -2682.86968 -2682.86968     0.00000     0.00000     0.00000
  augment  1409.61566  1409.61566  1409.61566     0.00000     0.00000     0.00000
  Kinetic 10519.26186 10516.43270 10507.64868     6.47375     9.77111   -11.09543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.54532   -17.20975   -25.17042    -1.59065    -0.99217     4.48031
  in kB      -8.20131   -12.22509   -17.88001    -1.12993    -0.70479     3.18263
  external pressure =      -12.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.89 kB
  Total+kin.     9.393       6.701       1.574      -2.707      -1.055       5.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.64180401 eV

  energy  without entropy=    -1433.63505987  energy(sigma->0) =    -1433.63955596
 
 d Force =-0.6777865E-01[-0.205E+00, 0.695E-01]  d Energy =-0.6819490E-01 0.416E-03
 d Force =-0.7628547E+01[-0.101E+02,-0.518E+01]  d Ewald  =-0.7627255E+01-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.641804  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.243117 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5288: real time    0.6351
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4635.70       4581.28

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4831: real time   15.7875


--------------------------------------- Iteration   2914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0638
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7096: real time    3.7100
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8375: real time    3.8645

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7507220E-01  (-0.6656069E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.7878673 magnetization 

  free energy =  -0.143356669137E+04  energy without entropy=  -0.143355397611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0738
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6412: real time    3.6415
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8099

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1048194E-01  (-0.1108901E-01)
 number of electron     895.9999705 magnetization 
 augmentation part      199.7836326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.0494  2.0494  1.8984  1.6717  1.6717  1.3508  1.3508  1.1227  1.1227  1.0445
  1.0445  1.0396  0.7928  0.7928  0.5725  0.5725  0.5822  0.5822  0.3883  0.3883
  0.3129  0.3129  0.4928  0.4928  0.5740  0.2956  0.2956  0.4778  0.4778  0.4202
  0.4202  0.3510  0.3986  0.3986  0.4670  0.3990  0.4245

  free energy =  -0.143357717331E+04  energy without entropy=  -0.143356471836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0876
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3912: real time    3.3914
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5419: real time    3.5738

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4193929E-03  (-0.5859685E-03)
 number of electron     895.9999705 magnetization 
 augmentation part      199.7848752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.0516  2.0516  1.9017  1.6789  1.6789  1.3834  1.3834  1.1242  1.1242  1.1303
  1.1303  1.0412  0.8175  0.8175  0.5771  0.5771  0.5771  0.5771  0.5349  0.5349
  0.3680  0.3680  0.2892  0.2892  0.4599  0.4599  0.3528  0.3528  0.5380  0.3950
  0.3950  0.3453  0.4619  0.4619  0.4590  0.3931  0.3931  0.4012

  free energy =  -0.143357759270E+04  energy without entropy=  -0.143356480762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2914(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0715: real time    0.0908
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2681: real time    2.2684
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3670: real time    2.3870

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3806450E-04  (-0.6279208E-04)
 number of electron     895.9999705 magnetization 
 augmentation part      199.7848752 magnetization 

  free energy =  -0.143357763077E+04  energy without entropy=  -0.143356496138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0647: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16849.85666-16882.65233-17637.75892    10.20682  -516.73642   -29.26479
  Hartree  2805.24825  2819.49424  2224.90793    -9.51080  -418.19498   -96.15241
  E(xc)   -3993.43884 -3993.94453 -3994.75262     3.85554     1.81639    -2.51706
  Local    1756.39531  1772.14892  3124.40610   -12.58399   921.99430   144.41851
  n-local -2683.24466 -2683.24466 -2683.24466     0.00000     0.00000     0.00000
  augment  1409.52440  1409.52440  1409.52440     0.00000     0.00000     0.00000
  Kinetic 10519.47217 10517.31241 10507.05298     5.63657    10.27921   -11.05095
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.53152   -16.99304   -25.49628    -2.39586    -0.84150     5.43330
  in kB      -8.19151   -12.07115   -18.11149    -1.70192    -0.59776     3.85959
  external pressure =      -12.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.87 kB
  Total+kin.     9.555       6.685       1.362      -3.240      -0.985       6.118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.57763077 eV

  energy  without entropy=    -1433.56496138  energy(sigma->0) =    -1433.57340764
 
 d Force =-0.6376450E-01[-0.201E+00, 0.730E-01]  d Energy =-0.6417324E-01 0.409E-03
 d Force =-0.7805338E+01[-0.102E+02,-0.536E+01]  d Ewald  =-0.7804081E+01-0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1347


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.577631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.178943 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5312: real time    0.6491
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4636.97       4579.88

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4922: real time   15.8279


--------------------------------------- Iteration   2915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7690: real time    3.7694
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8989: real time    3.9206

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6629356E-01  (-0.5316317E-02)
 number of electron     895.9999680 magnetization 
 augmentation part      199.7858496 magnetization 

  free energy =  -0.143351129914E+04  energy without entropy=  -0.143349322964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0755
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6058: real time    3.6063
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7331: real time    3.7759

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9000305E-02  (-0.9627588E-02)
 number of electron     895.9999680 magnetization 
 augmentation part      199.7843142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1181  2.1181  1.7124  1.7124  1.5741  1.3678  1.2520  1.2520  0.9544  0.9544
  0.8604  0.8604  0.5692  0.5692  0.6735  0.6735  0.6986  0.6380  0.5390  0.5390
  0.3901  0.3901  0.2796  0.2796  0.4457  0.4457  0.4922  0.4922  0.3171  0.4285
  0.3578  0.3578  0.3432  0.3904  0.3904

  free energy =  -0.143352029945E+04  energy without entropy=  -0.143350250775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0821
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4287: real time    3.4289
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5828: real time    3.6061

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4135948E-03  (-0.5264357E-03)
 number of electron     895.9999680 magnetization 
 augmentation part      199.7848321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.1271  2.1271  1.7658  1.7658  1.4956  1.3868  1.3119  1.3119  0.9869  0.9869
  0.8232  0.8232  0.8307  0.8307  0.7091  0.5617  0.5617  0.6243  0.5141  0.5141
  0.3959  0.3959  0.5090  0.5090  0.2720  0.2720  0.3948  0.3948  0.3483  0.3483
  0.3175  0.3526  0.4322  0.4322  0.4284  0.3933

  free energy =  -0.143352071304E+04  energy without entropy=  -0.143350269278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2915(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0858
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2606: real time    2.2609
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3246: real time    2.3747

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2916874E-04  (-0.6288625E-04)
 number of electron     895.9999680 magnetization 
 augmentation part      199.7848321 magnetization 

  free energy =  -0.143352074221E+04  energy without entropy=  -0.143350274433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16830.69380-16881.42552-17650.25334     7.22610  -515.49060   -16.10842
  Hartree  2820.25507  2823.67210  2213.43706    -9.53878  -415.97498   -88.01869
  E(xc)   -3993.36344 -3993.83496 -3994.82503     3.82035     1.94234    -2.46896
  Local    1722.57052  1766.46769  3149.21671    -9.50599   918.07597   123.86610
  n-local -2683.59816 -2683.59816 -2683.59816     0.00000     0.00000     0.00000
  augment  1409.44333  1409.44333  1409.44333     0.00000     0.00000     0.00000
  Kinetic 10519.47246 10518.20287 10506.42286     4.85138    10.72566   -10.94995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.54550   -16.70412   -25.78806    -3.14693    -0.72162     6.32008
  in kB      -8.20144   -11.86591   -18.31876    -2.23545    -0.51261     4.48952
  external pressure =      -12.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.87 kB
  Total+kin.     9.698       6.734       1.163      -3.719      -0.942       6.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.52074221 eV

  energy  without entropy=    -1433.50274433  energy(sigma->0) =    -1433.51474291
 
 d Force =-0.5661525E-01[-0.193E+00, 0.796E-01]  d Energy =-0.5688856E-01 0.273E-03
 d Force =-0.7896608E+01[-0.103E+02,-0.546E+01]  d Ewald  =-0.7895426E+01-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1235


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.520742  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.122055 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5253: real time    0.6617
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.95 KBytes
  max/ min on nodes  :       4637.39       4583.25

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4875: real time   15.8523


--------------------------------------- Iteration   2916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7471: real time    3.7474
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8748: real time    3.9013

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5500190E-01  (-0.5347554E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7887751 magnetization 

  free energy =  -0.143346571114E+04  energy without entropy=  -0.143344244149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0654
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6625: real time    3.6628
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8026: real time    3.8227

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8799122E-02  (-0.9395450E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7853472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.1008  2.1008  1.8179  1.8179  1.8383  1.4193  1.4193  1.2349  1.0492  1.0492
  0.9240  0.9240  0.8316  0.7615  0.7615  0.5595  0.5595  0.3951  0.3951  0.5753
  0.5753  0.4946  0.4946  0.6107  0.2689  0.2689  0.4259  0.4259  0.3685  0.3685
  0.3271  0.3271  0.4949  0.4949  0.4491  0.3843  0.4038  0.4038

  free energy =  -0.143347451026E+04  energy without entropy=  -0.143345130636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0638
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4526: real time    3.4530
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5929: real time    3.6126

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3547502E-03  (-0.5110171E-03)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7856815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.1023  2.1023  1.8919  1.8919  1.7504  1.3797  1.3797  1.3634  1.0976  1.0976
  0.9756  0.9756  0.8079  0.7635  0.7635  0.5615  0.5615  0.6240  0.6240  0.6364
  0.2035  0.4233  0.4233  0.4890  0.4890  0.3809  0.3809  0.5020  0.5020  0.4298
  0.4298  0.3000  0.3000  0.3744  0.3744  0.3384  0.4153  0.4153  0.3779

  free energy =  -0.143347486501E+04  energy without entropy=  -0.143345175929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2916(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0639
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1856: real time    2.1865
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2516: real time    2.2793

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2840537E-04  (-0.5838984E-04)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7856815 magnetization 

  free energy =  -0.143347489341E+04  energy without entropy=  -0.143345171499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16812.48006-16881.94796-17660.05569     3.99698  -513.97225    -4.23475
  Hartree  2834.47516  2826.45762  2203.95135    -9.71786  -413.48775   -80.54757
  E(xc)   -3993.26934 -3993.71206 -3994.86679     3.76625     2.05863    -2.41212
  Local    1690.47695  1763.87372  3169.21024    -6.02473   913.67756   105.14087
  n-local -2683.92375 -2683.92375 -2683.92375     0.00000     0.00000     0.00000
  augment  1409.35299  1409.35299  1409.35299     0.00000     0.00000     0.00000
  Kinetic 10519.33004 10519.07110 10505.80614     4.16316    11.08819   -10.78717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.66948   -16.45984   -26.15699    -3.81621    -0.63563     7.15926
  in kB      -8.28951   -11.69238   -18.58084    -2.71088    -0.45152     5.08564
  external pressure =      -12.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.81 kB
  Total+kin.     9.762       6.768       0.895      -4.126      -0.929       7.284


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.47489341 eV

  energy  without entropy=    -1433.45171499  energy(sigma->0) =    -1433.46716727
 
 d Force =-0.4540646E-01[-0.180E+00, 0.896E-01]  d Energy =-0.4584879E-01 0.442E-03
 d Force =-0.7889785E+01[-0.103E+02,-0.546E+01]  d Ewald  =-0.7888708E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.474893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.076206 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5266: real time    0.6153
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4634.30       4580.16

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4637: real time   15.7380


--------------------------------------- Iteration   2917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7472: real time    3.7475
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9018

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4079411E-01  (-0.6719408E-02)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7862448 magnetization 

  free energy =  -0.143343407090E+04  energy without entropy=  -0.143340588146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0761
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6057: real time    3.6061
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7374: real time    3.7771

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1037040E-01  (-0.1103702E-01)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7810190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.1712  1.9577  1.9577  1.6621  1.6621  1.5675  1.1460  1.1460  0.9028  0.9028
  0.8992  0.8992  0.7612  0.7612  0.6406  0.6406  0.1438  0.5830  0.5830  0.4798
  0.4798  0.3680  0.3680  0.5037  0.5037  0.4215  0.4215  0.3487  0.3487  0.3218
  0.3218  0.3967  0.3967  0.4686  0.4617  0.3744

  free energy =  -0.143344444130E+04  energy without entropy=  -0.143341593777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4110: real time    3.4115
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5441: real time    3.5757

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3923243E-03  (-0.5871259E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.7817786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.0844  2.0844  2.0082  1.7381  1.7381  1.3954  1.2410  1.2410  0.9195  0.9195
  0.7748  0.7748  0.8229  0.8229  0.7340  0.7340  0.1303  0.6002  0.6002  0.3765
  0.3765  0.5703  0.4621  0.4621  0.3104  0.3104  0.4747  0.4747  0.4217  0.4217
  0.3443  0.3443  0.4604  0.4604  0.4009  0.4009  0.3812

  free energy =  -0.143344483363E+04  energy without entropy=  -0.143341674684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2917(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0764
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2682: real time    2.2685
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3322: real time    2.3719

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4122136E-04  (-0.6147885E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.7817786 magnetization 

  free energy =  -0.143344487485E+04  energy without entropy=  -0.143341668826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16795.50407-16884.04712-17667.15907     0.52755  -512.19097     6.22315
  Hartree  2847.97654  2827.84018  2196.89168   -10.02198  -410.81436   -73.65417
  E(xc)   -3993.16758 -3993.58320 -3994.88795     3.68924     2.15916    -2.34487
  Local    1660.36961  1764.32194  3183.96767    -2.17673   908.86852    88.26058
  n-local -2684.19756 -2684.19756 -2684.19756     0.00000     0.00000     0.00000
  augment  1409.23615  1409.23615  1409.23615     0.00000     0.00000     0.00000
  Kinetic 10519.00063 10519.79721 10505.18436     3.61560    11.37715   -10.56155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.91775   -16.26387   -26.59620    -4.36632    -0.60051     7.92314
  in kB      -8.46587   -11.55317   -18.89283    -3.10165    -0.42658     5.62826
  external pressure =      -12.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.70 kB
  Total+kin.     9.734       6.789       0.563      -4.437      -0.959       7.821


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.44487485 eV

  energy  without entropy=    -1433.41668826  energy(sigma->0) =    -1433.43547932
 
 d Force =-0.2964070E-01[-0.164E+00, 0.104E+00]  d Energy =-0.3001857E-01 0.378E-03
 d Force =-0.7774822E+01[-0.102E+02,-0.536E+01]  d Ewald  =-0.7773824E+01-0.999E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.444875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.046187 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5274: real time    0.5775
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4634.72       4579.59

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4518: real time   15.7388


--------------------------------------- Iteration   2918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0689
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.7093: real time    3.7098
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8428: real time    3.8719

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2123300E-01  (-0.7287886E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7802269 magnetization 

  free energy =  -0.143342360063E+04  energy without entropy=  -0.143339106600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0674
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5870: real time    3.5875
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0077: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.7204: real time    3.7527

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1060765E-01  (-0.1123309E-01)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7790031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.1009  1.9840  1.9840  1.7631  1.7631  1.2903  1.2903  1.2825  1.0379  1.0379
  0.9589  0.9589  0.8181  0.8181  0.7738  0.7738  0.1324  0.6070  0.6070  0.3715
  0.3715  0.4504  0.4504  0.5388  0.5388  0.5118  0.5118  0.5302  0.2722  0.3298
  0.3298  0.4039  0.4039  0.3652  0.3652  0.3978  0.3978  0.4178  0.4178

  free energy =  -0.143343420828E+04  energy without entropy=  -0.143340196062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0867
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3412: real time    3.3416
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4854: real time    3.5259

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4508787E-03  (-0.5710446E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7793742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0722  2.0722  1.9062  1.9062  1.4728  1.4728  1.0591  1.0591  1.0349  0.9398
  0.9398  0.8178  0.8178  0.7087  0.7087  0.1992  0.3430  0.3430  0.5623  0.5623
  0.5687  0.5687  0.4369  0.4369  0.3838  0.3838  0.3007  0.3518  0.3518  0.4045
  0.4045  0.3477  0.4600  0.4600  0.4764

  free energy =  -0.143343465916E+04  energy without entropy=  -0.143340225937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2918(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0821
    SETDIJ:  cpu time    0.0246: real time    0.0251
     EDDAV:  cpu time    2.3396: real time    2.3401
       DOS:  cpu time    0.0020: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    2.4029: real time    2.4503

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3681026E-04  (-0.6239232E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7793742 magnetization 

  free energy =  -0.143343469597E+04  energy without entropy=  -0.143340250067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16780.03346-16887.54572-17671.58459    -3.17498  -510.14770    15.14667
  Hartree  2860.37896  2827.90821  2192.04867   -10.65028  -408.19570   -67.35032
  E(xc)   -3993.05143 -3993.43927 -3994.87856     3.58868     2.24163    -2.26584
  Local    1632.84596  1767.49339  3193.68751     2.24618   903.92675    73.30391
  n-local -2684.42468 -2684.42468 -2684.42468     0.00000     0.00000     0.00000
  augment  1409.11777  1409.11777  1409.11777     0.00000     0.00000     0.00000
  Kinetic 10518.54786 10520.38233 10504.61113     3.24672    11.57505   -10.26967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.25050   -16.13946   -27.05422    -4.74369    -0.59997     8.56475
  in kB      -8.70225   -11.46480   -19.21819    -3.36972    -0.42619     6.08404
  external pressure =      -13.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.54 kB
  Total+kin.     9.640       6.783       0.203      -4.617      -1.021       8.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.43469597 eV

  energy  without entropy=    -1433.40250067  energy(sigma->0) =    -1433.42396420
 
 d Force =-0.9615494E-02[-0.143E+00, 0.123E+00]  d Energy =-0.1017888E-01 0.563E-03
 d Force =-0.7547247E+01[-0.995E+01,-0.514E+01]  d Ewald  =-0.7546351E+01-0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.434696  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.036009 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5306: real time    0.6541
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4636.27       4573.12

    ORTHCH:  cpu time    0.2524: real time    0.2524
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3929: real time   15.8076


--------------------------------------- Iteration   2919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7122: real time    3.7126
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0619
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.8754

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3089838E-02  (-0.6651441E-02)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7780268 magnetization 

  free energy =  -0.143343774900E+04  energy without entropy=  -0.143340322499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6049: real time    3.6053
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7377: real time    3.7734

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9985347E-02  (-0.1058223E-01)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7774712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.0676  2.0676  2.0620  1.6388  1.5912  1.5912  1.2142  1.2142  1.0312  0.9151
  0.9151  0.9542  0.9542  0.6833  0.6833  0.6237  0.6237  0.2042  0.5693  0.5693
  0.3776  0.3776  0.5427  0.4743  0.4743  0.4522  0.4522  0.3627  0.3627  0.4645
  0.4645  0.3420  0.3420  0.3883  0.3883  0.3278  0.3515

  free energy =  -0.143344773434E+04  energy without entropy=  -0.143341339011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0822
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4226: real time    3.4230
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0631
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5677: real time    3.6027

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3988591E-03  (-0.5616268E-03)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7771854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1291  2.0728  2.0728  1.8082  1.5180  1.5180  1.2290  1.2290  0.9349  0.9349
  1.0312  0.9836  0.9836  0.5938  0.5938  0.6861  0.6861  0.6315  0.6315  0.2014
  0.5541  0.5541  0.4264  0.4264  0.3844  0.3844  0.5436  0.3505  0.3505  0.3376
  0.3376  0.3269  0.3802  0.3802  0.4668  0.4668  0.3556  0.4020

  free energy =  -0.143344813320E+04  energy without entropy=  -0.143341346909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2919(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0763
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1912: real time    2.1916
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2555: real time    2.2953

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3134427E-04  (-0.5672318E-04)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7771854 magnetization 

  free energy =  -0.143344816455E+04  energy without entropy=  -0.143341355315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5599: real time    0.5600
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16766.30644-16892.27246-17673.37641    -7.10388  -507.83602    22.43991
  Hartree  2871.64829  2826.74876  2189.18565   -11.74087  -405.38632   -61.86287
  E(xc)   -3992.90947 -3993.26429 -3994.82556     3.46276     2.30337    -2.17117
  Local    1608.19135  1773.21095  3198.70831     7.38690   898.58028    60.58364
  n-local -2684.65618 -2684.65618 -2684.65618     0.00000     0.00000     0.00000
  augment  1409.04875  1409.04875  1409.04875     0.00000     0.00000     0.00000
  Kinetic 10518.08111 10520.80426 10504.14697     3.07412    11.68180    -9.92400
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.53407   -16.01170   -27.39993    -4.92096    -0.65690     9.06551
  in kB      -8.90368   -11.37404   -19.46377    -3.49565    -0.46663     6.43976
  external pressure =      -13.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.43 kB
  Total+kin.     9.573       6.807      -0.095      -4.650      -1.132       8.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.44816455 eV

  energy  without entropy=    -1433.41355315  energy(sigma->0) =    -1433.43662741
 
 d Force = 0.1408360E-01[-0.118E+00, 0.146E+00]  d Energy = 0.1346858E-01 0.615E-03
 d Force =-0.7208702E+01[-0.960E+01,-0.482E+01]  d Ewald  =-0.7207889E+01-0.813E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1233


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.448165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.049477 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5267: real time    0.6255
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4634.86       4572.70

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3636: real time   15.7244


--------------------------------------- Iteration   2920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0687
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6792: real time    3.6796
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8457

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2983319E-01  (-0.5940330E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7787164 magnetization 

  free energy =  -0.143347796640E+04  energy without entropy=  -0.143344281226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0759
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.6407: real time    3.6414
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8090

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9833525E-02  (-0.1045866E-01)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7746335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1655  2.1655  1.8614  1.8614  1.3695  1.2132  1.2132  1.1386  0.9861  0.9861
  0.9284  0.9284  0.7498  0.7498  0.6813  0.6813  0.5400  0.5400  0.4074  0.4074
  0.4265  0.4265  0.2806  0.2806  0.2682  0.3513  0.3513  0.3896  0.3896  0.5184
  0.4577  0.4577  0.3480  0.4058  0.3784

  free energy =  -0.143348779992E+04  energy without entropy=  -0.143345283802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.1013
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.3492: real time    3.3495
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0067: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4774: real time    3.5470

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4119036E-03  (-0.5332198E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7748231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.1618  2.1618  1.8992  1.8992  1.2875  1.2875  1.2143  1.2143  0.9531  0.9531
  0.8954  0.8954  0.8179  0.8179  0.7386  0.7386  0.6163  0.6163  0.4010  0.4010
  0.4401  0.4401  0.4304  0.4304  0.2525  0.2943  0.2943  0.5100  0.3765  0.3765
  0.3300  0.3300  0.4439  0.4439  0.3614  0.3783

  free energy =  -0.143348821182E+04  energy without entropy=  -0.143345329883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2920(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0680
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2707: real time    2.2710
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3338: real time    2.3672

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3332410E-04  (-0.5843416E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7748231 magnetization 

  free energy =  -0.143348824515E+04  energy without entropy=  -0.143345340761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16754.52207-16898.06715-17672.59987   -11.25402  -505.24489    28.03247
  Hartree  2881.80161  2824.40018  2188.34890   -13.05416  -402.66499   -57.00139
  E(xc)   -3992.75554 -3993.06977 -3994.73780     3.31146     2.34333    -2.05848
  Local    1586.45059  1781.19750  3198.95552    12.99116   893.13295    49.96555
  n-local -2684.85125 -2684.85125 -2684.85125     0.00000     0.00000     0.00000
  augment  1408.99869  1408.99869  1408.99869     0.00000     0.00000     0.00000
  Kinetic 10517.60728 10521.02656 10503.74696     3.09732    11.68557    -9.52908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.90217   -15.99672   -27.77035    -4.90823    -0.74802     9.40906
  in kB      -9.16517   -11.36340   -19.72690    -3.48660    -0.53137     6.68380
  external pressure =      -13.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.26 kB
  Total+kin.     9.436       6.781      -0.427      -4.549      -1.277       8.987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48824515 eV

  energy  without entropy=    -1433.45340761  energy(sigma->0) =    -1433.47663263
 
 d Force = 0.4047753E-01[-0.910E-01, 0.172E+00]  d Energy = 0.4008060E-01 0.397E-03
 d Force =-0.6767000E+01[-0.915E+01,-0.439E+01]  d Ewald  =-0.6766218E+01-0.783E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.2440


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.488245  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.089558 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5340: real time    0.9398
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4633.45       4571.44

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3725: real time   16.1756


--------------------------------------- Iteration   2921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.1145
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7319: real time    3.7327
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8591: real time    3.9366

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5744765E-01  (-0.5434286E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7726460 magnetization 

  free energy =  -0.143354565947E+04  energy without entropy=  -0.143351187430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0724
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6438: real time    3.6442
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7850: real time    3.8117

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9223904E-02  (-0.9852186E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7692374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1165  2.1165  2.0771  1.8452  1.3149  1.3149  1.2339  1.2339  1.0487  1.0487
  1.0138  1.0138  0.8707  0.8707  0.7429  0.7429  0.5906  0.5906  0.2167  0.4571
  0.4571  0.5714  0.3269  0.3269  0.4502  0.4502  0.3962  0.3962  0.3035  0.3035
  0.4835  0.4835  0.3825  0.3825  0.4555  0.4372  0.3542  0.3688

  free energy =  -0.143355488338E+04  energy without entropy=  -0.143352130052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0723
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4024: real time    3.4028
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5327: real time    3.5697

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3612357E-03  (-0.5420642E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7695317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1128  2.1128  2.0918  1.8382  1.3116  1.3116  1.1218  1.1218  1.2273  1.2273
  1.0526  0.9644  0.9644  0.8712  0.7476  0.7476  0.6416  0.6004  0.6004  0.4637
  0.4637  0.4086  0.4086  0.4448  0.4448  0.3380  0.3380  0.2641  0.2891  0.2891
  0.3689  0.3689  0.4544  0.4544  0.3612  0.3612  0.4306  0.4576  0.4576

  free energy =  -0.143355524461E+04  energy without entropy=  -0.143352144300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2921(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0903
    SETDIJ:  cpu time    0.0250: real time    0.0490
     EDDAV:  cpu time    2.2846: real time    2.2848
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3484: real time    2.4268

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2406476E-04  (-0.6617687E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7695317 magnetization 

  free energy =  -0.143355526868E+04  energy without entropy=  -0.143352154895E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16744.82914-16904.78467-17669.33708   -15.62177  -502.36175    31.88385
  Hartree  2890.42260  2820.85568  2189.75296   -14.65504  -399.95131   -53.02312
  E(xc)   -3992.60416 -3992.86299 -3994.62450     3.13434     2.36036    -1.92433
  Local    1568.15610  1791.30169  3194.25775    19.13893   887.49549    41.76273
  n-local -2685.00239 -2685.00239 -2685.00239     0.00000     0.00000     0.00000
  augment  1408.93674  1408.93674  1408.93674     0.00000     0.00000     0.00000
  Kinetic 10517.16575 10521.01102 10503.37486     3.30598    11.57768    -9.09727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.38597   -16.17640   -28.27315    -4.69757    -0.87953     9.60185
  in kB      -9.50884   -11.49104   -20.08406    -3.33695    -0.62478     6.82075
  external pressure =      -13.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.99 kB
  Total+kin.     9.204       6.646      -0.869      -4.310      -1.460       9.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.55526868 eV

  energy  without entropy=    -1433.52154895  energy(sigma->0) =    -1433.54402877
 
 d Force = 0.6742980E-01[-0.646E-01, 0.199E+00]  d Energy = 0.6702353E-01 0.406E-03
 d Force =-0.6239093E+01[-0.861E+01,-0.386E+01]  d Ewald  =-0.6238339E+01-0.754E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.555269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.156581 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5355: real time    0.5951
    FEWALD:  cpu time    0.0086: real time    0.0093

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4633.88       4574.11

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4851: real time   15.8864


--------------------------------------- Iteration   2922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1347
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7222: real time    3.7225
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.9475

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8279829E-01  (-0.5993890E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7654770 magnetization 

  free energy =  -0.143363804291E+04  energy without entropy=  -0.143360549413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0984
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6269: real time    3.6272
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7573: real time    3.8197

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9176482E-02  (-0.9883513E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7626394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.0969  2.0969  1.8474  1.8474  1.3670  1.3670  1.3282  1.3282  0.9973  0.9973
  0.9133  0.8438  0.8438  0.6574  0.6574  0.6892  0.5884  0.5884  0.2584  0.2584
  0.5465  0.4427  0.4427  0.4923  0.4923  0.3868  0.3868  0.3286  0.3286  0.3679
  0.3679  0.4891  0.3642  0.3745  0.4232  0.4232

  free energy =  -0.143364721939E+04  energy without entropy=  -0.143361488927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0761
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4314: real time    3.4317
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5702: real time    3.6037

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3777124E-03  (-0.5614343E-03)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7622297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.0740  2.0740  1.7976  1.7976  1.5950  1.3922  1.3922  1.2525  1.0549  1.0549
  0.8873  0.8873  0.6660  0.6660  0.7513  0.7513  0.7745  0.5388  0.5388  0.2515
  0.2515  0.4343  0.4343  0.3712  0.3712  0.5242  0.5242  0.3288  0.3288  0.4831
  0.4424  0.4424  0.3892  0.3892  0.3756  0.3756  0.3815

  free energy =  -0.143364759710E+04  energy without entropy=  -0.143361516338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2922(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0542: real time    0.9361
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    2.3181: real time    2.3183
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4003: real time    3.2827

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2987817E-04  (-0.6904466E-04)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7622297 magnetization 

  free energy =  -0.143364762698E+04  energy without entropy=  -0.143361522158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16737.32817-16912.29681-17663.67991   -20.20593  -499.17531    33.98359
  Hartree  2897.62564  2816.35856  2192.97499   -16.66605  -397.26199   -49.88238
  E(xc)   -3992.45559 -3992.65018 -3994.48848     2.93307     2.35704    -1.77202
  Local    1553.26298  1803.10556  3185.18619    25.97034   881.71086    35.91959
  n-local -2685.06870 -2685.06870 -2685.06870     0.00000     0.00000     0.00000
  augment  1408.83454  1408.83454  1408.83454     0.00000     0.00000     0.00000
  Kinetic 10516.72609 10520.75139 10503.00703     3.67423    11.34119    -8.60348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.03468   -16.59711   -28.86581    -4.29434    -1.02822     9.64529
  in kB      -9.96965   -11.78989   -20.50507    -3.05052    -0.73040     6.85161
  external pressure =      -14.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.61 kB
  Total+kin.     8.842       6.368      -1.391      -3.943      -1.664       9.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.64762698 eV

  energy  without entropy=    -1433.61522158  energy(sigma->0) =    -1433.63682518
 
 d Force = 0.9253199E-01[-0.402E-01, 0.225E+00]  d Energy = 0.9235830E-01 0.174E-03
 d Force =-0.5646999E+01[-0.802E+01,-0.327E+01]  d Ewald  =-0.5646273E+01-0.726E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.647627  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.248940 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5345: real time    0.6164
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4634.02       4574.81

    ORTHCH:  cpu time    0.2498: real time    0.2499
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5337: real time   16.7777


--------------------------------------- Iteration   2923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0666
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7114: real time    3.7117
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8437: real time    3.8700

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1041746E+00  (-0.7114310E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7567357 magnetization 

  free energy =  -0.143375177166E+04  energy without entropy=  -0.143371925646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0718
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6166: real time    3.6170
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7500: real time    3.7856

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9627307E-02  (-0.1033204E-01)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7557194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.0874  2.0874  1.7651  1.7400  1.7400  1.5594  1.3380  1.2057  1.2057  0.9992
  0.9992  0.9160  0.9160  0.7569  0.7569  0.5714  0.5714  0.6024  0.6024  0.6215
  0.6215  0.4564  0.4564  0.2531  0.2531  0.5081  0.4827  0.4827  0.3507  0.3507
  0.3823  0.3823  0.4133  0.4133  0.3699  0.3699  0.3377  0.3377  0.3621

  free energy =  -0.143376139897E+04  energy without entropy=  -0.143372886061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0690
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3874: real time    3.3879
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5283: real time    3.5531

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4253098E-03  (-0.5825823E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7559784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.0749  2.0749  1.8697  1.6717  1.6717  1.3218  1.3218  0.9069  0.9069  0.9846
  0.9509  0.9509  0.5356  0.5356  0.6407  0.6407  0.6361  0.5270  0.5270  0.4235
  0.4235  0.2521  0.2521  0.3409  0.3409  0.4905  0.4785  0.4785  0.4215  0.4215
  0.3899  0.3899  0.3458  0.3458  0.4196

  free energy =  -0.143376182428E+04  energy without entropy=  -0.143372939343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2923(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0714
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.3025: real time    2.3028
       DOS:  cpu time    0.0020: real time    0.7545
    --------------------------------------------
      LOOP:  cpu time    2.3668: real time    3.1535

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3667294E-04  (-0.6383496E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7559784 magnetization 

  free energy =  -0.143376186095E+04  energy without entropy=  -0.143372947239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5907: real time    0.5909
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16732.06695-16920.49240-17655.73080   -25.00855  -495.68154    34.34987
  Hartree  2903.62282  2811.19907  2197.90105   -19.19164  -394.74527   -47.71849
  E(xc)   -3992.30278 -3992.41548 -3994.31952     2.71193     2.33274    -1.59333
  Local    1541.69566  1816.31277  3172.02324    33.63655   875.96314    32.61900
  n-local -2685.09148 -2685.09148 -2685.09148     0.00000     0.00000     0.00000
  augment  1408.77097  1408.77097  1408.77097     0.00000     0.00000     0.00000
  Kinetic 10516.33104 10520.25136 10502.65203     4.14830    10.95898    -8.08956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.67220   -17.09668   -29.42600    -3.70341    -1.17195     9.56749
  in kB     -10.42252   -12.14476   -20.90300    -2.63075    -0.83251     6.79635
  external pressure =      -14.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.21 kB
  Total+kin.     8.472       6.062      -1.905      -3.454      -1.873       9.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76186095 eV

  energy  without entropy=    -1433.72947239  energy(sigma->0) =    -1433.75106476
 
 d Force = 0.1145224E+00[-0.190E-01, 0.248E+00]  d Energy = 0.1142340E+00 0.288E-03
 d Force =-0.5015029E+01[-0.739E+01,-0.264E+01]  d Ewald  =-0.5014356E+01-0.673E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1218


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.761861  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.363174 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5377: real time    0.5897
    FEWALD:  cpu time    0.0081: real time    0.0084

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4637.81       4574.39

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4800: real time   17.1487


--------------------------------------- Iteration   2924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1104
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.7055: real time    3.7062
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8371: real time    3.9082

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1193055E+00  (-0.8696125E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.7520099 magnetization 

  free energy =  -0.143388112980E+04  energy without entropy=  -0.143384575937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0855
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6026: real time    3.6030
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7545: real time    3.7849

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1123324E-01  (-0.1185336E-01)
 number of electron     896.0000085 magnetization 
 augmentation part      199.7462587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.0831  2.0831  1.8932  1.6574  1.6574  1.4213  1.3139  1.0085  1.0085  0.9410
  0.9410  0.9278  0.5399  0.5399  0.7309  0.7309  0.6176  0.6176  0.2440  0.4413
  0.4413  0.3517  0.3517  0.4600  0.4600  0.5576  0.5143  0.5143  0.3112  0.3112
  0.4790  0.3922  0.3922  0.4018  0.4018  0.3564  0.3688

  free energy =  -0.143389236304E+04  energy without entropy=  -0.143385737624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0866
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.3710: real time    3.3714
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0640: real time    0.0641
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5068: real time    3.5570

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4968469E-03  (-0.6398908E-03)
 number of electron     896.0000085 magnetization 
 augmentation part      199.7481137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  2.0403  2.0403  1.9882  1.6782  1.6782  1.3853  1.2942  1.0175  1.0175  0.9879
  0.9879  0.8989  0.8021  0.5441  0.5441  0.6449  0.6449  0.5744  0.5744  0.2320
  0.4275  0.4275  0.3534  0.3534  0.5322  0.5322  0.5391  0.4013  0.4013  0.3212
  0.3212  0.4191  0.4191  0.3876  0.3876  0.4294  0.3412  0.3702

  free energy =  -0.143389285989E+04  energy without entropy=  -0.143385771617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2924(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0686
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.3270: real time    2.3274
       DOS:  cpu time    0.0021: real time    1.5134
    --------------------------------------------
      LOOP:  cpu time    2.3977: real time    3.9342

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4724065E-04  (-0.7160732E-04)
 number of electron     896.0000085 magnetization 
 augmentation part      199.7481137 magnetization 

  free energy =  -0.143389290713E+04  energy without entropy=  -0.143385785611E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0633: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16729.04804-16929.28215-17645.59361   -30.03567  -491.88892    33.02770
  Hartree  2907.71420  2805.07458  2204.95497   -22.14922  -392.16059   -46.40593
  E(xc)   -3992.15333 -3992.16769 -3994.12351     2.47061     2.28882    -1.39762
  Local    1534.12636  1831.09472  3154.42772    42.06291   869.97608    31.66680
  n-local -2685.01529 -2685.01529 -2685.01529     0.00000     0.00000     0.00000
  augment  1408.72299  1408.72299  1408.72299     0.00000     0.00000     0.00000
  Kinetic 10515.97328 10519.52606 10502.28508     4.70104    10.44529    -7.50243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.31132   -17.67826   -29.97312    -2.95032    -1.33931     9.38853
  in kB     -10.87652   -12.55790   -21.29165    -2.09579    -0.95139     6.66922
  external pressure =      -14.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.80 kB
  Total+kin.     8.085       5.722      -2.420      -2.864      -2.104       9.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.89290713 eV

  energy  without entropy=    -1433.85785611  energy(sigma->0) =    -1433.88122345
 
 d Force = 0.1314968E+00[-0.375E-02, 0.267E+00]  d Energy = 0.1310462E+00 0.451E-03
 d Force =-0.4367025E+01[-0.674E+01,-0.199E+01]  d Ewald  =-0.4366401E+01-0.625E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1346


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    1.4867

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.892907  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.494220 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5297: real time    2.1133
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4636.97       4572.84

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4417: real time   20.3384


--------------------------------------- Iteration   2925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0697
    SETDIJ:  cpu time    0.0248: real time    0.0251
     EDDAV:  cpu time    3.7371: real time    3.7375
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.8990

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1259489E+00  (-0.1207077E-01)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7420912 magnetization 

  free energy =  -0.143401880883E+04  energy without entropy=  -0.143397818576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5439: real time    3.5444
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6815: real time    3.7101

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1497067E-01  (-0.1559849E-01)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7398670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.0733  2.0733  1.9035  1.9035  1.6280  1.2837  1.0842  1.0842  0.9382  0.9382
  0.6986  0.6986  0.5623  0.5623  0.6831  0.6831  0.5460  0.5460  0.4472  0.4472
  0.5742  0.5447  0.5447  0.3178  0.3178  0.2679  0.4429  0.4429  0.3767  0.3767
  0.4319  0.4319  0.3261  0.3552  0.3498

  free energy =  -0.143403377950E+04  energy without entropy=  -0.143399315234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5374: real time    3.5377
       DOS:  cpu time    0.0021: real time    1.0901
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6646: real time    4.7885

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.6800981E-03  (-0.8272832E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7397341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.0766  2.0766  1.8872  1.8872  1.6334  1.3109  1.0933  1.0933  0.9438  0.9438
  0.7594  0.7594  0.5301  0.5301  0.7248  0.7248  0.5438  0.5438  0.4512  0.4512
  0.4119  0.4119  0.5472  0.5472  0.5560  0.3256  0.3256  0.2756  0.4771  0.4459
  0.4459  0.3786  0.3786  0.3580  0.3484  0.3484

  free energy =  -0.143403445960E+04  energy without entropy=  -0.143399390252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2925(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.5162
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    2.4809: real time    2.4813
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5461: real time    3.0260

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.6628451E-04  (-0.8788373E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7397341 magnetization 

  free energy =  -0.143403452589E+04  energy without entropy=  -0.143399398559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5582: real time    0.5583
    STRESS:  cpu time    0.1959: real time    0.1960
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16728.23292-16938.59143-17633.37294   -35.29570  -487.82115    30.08435
  Hartree  2910.26804  2798.23851  2213.74022   -25.56920  -389.93298   -46.06204
  E(xc)   -3992.00668 -3991.90637 -3993.90035     2.21465     2.22542    -1.18028
  Local    1530.14845  1847.07932  3132.90021    51.29397   864.22437    33.18790
  n-local -2684.80003 -2684.80003 -2684.80003     0.00000     0.00000     0.00000
  augment  1408.68749  1408.68749  1408.68749     0.00000     0.00000     0.00000
  Kinetic 10515.63582 10518.56487 10501.89563     5.28535     9.81440    -6.88561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.93132   -18.35912   -30.48127    -2.07094    -1.48995     9.14433
  in kB     -11.31694   -13.04155   -21.65262    -1.47111    -1.05840     6.49575
  external pressure =      -15.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.37 kB
  Total+kin.     7.694       5.331      -2.914      -2.198      -2.326       9.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.03452589 eV

  energy  without entropy=    -1433.99398559  energy(sigma->0) =    -1434.02101246
 
 d Force = 0.1420695E+00[ 0.548E-02, 0.279E+00]  d Energy = 0.1416188E+00 0.451E-03
 d Force =-0.3726999E+01[-0.611E+01,-0.134E+01]  d Ewald  =-0.3726466E+01-0.533E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1376


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.034526  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.635838 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5364: real time    0.6041
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4640.62       4569.19

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7282: real time   17.5910


--------------------------------------- Iteration   2926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7104: real time    3.7109
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8470: real time    3.8710

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1334238E+00  (-0.8486036E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7350151 magnetization 

  free energy =  -0.143416788341E+04  energy without entropy=  -0.143411900990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6036: real time    3.6040
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7459: real time    3.7708

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1179088E-01  (-0.1242950E-01)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7349631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.0708  2.0708  1.8665  1.8665  1.6848  1.3547  1.1074  1.1074  0.9627  0.9627
  0.8951  0.8951  0.5966  0.5966  0.7454  0.7454  0.5196  0.5196  0.6041  0.6041
  0.4751  0.4751  0.4223  0.4223  0.2649  0.3420  0.3420  0.5020  0.5020  0.4481
  0.4481  0.3432  0.3432  0.3802  0.3802  0.3929  0.3929  0.3989

  free energy =  -0.143417967428E+04  energy without entropy=  -0.143413105558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0832
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4118: real time    3.4121
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0078: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.5619: real time    3.5918

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5259099E-03  (-0.6755583E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7331625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.0606  2.0606  1.8654  1.8654  1.7052  1.3679  1.1229  1.1229  0.9703  0.9703
  0.9743  0.9743  0.6108  0.6108  0.7418  0.7418  0.5388  0.5388  0.6053  0.6053
  0.3714  0.3714  0.4724  0.4724  0.2653  0.5385  0.5031  0.5031  0.4460  0.4460
  0.3339  0.3339  0.3754  0.3754  0.3577  0.3577  0.3988  0.3988  0.4191

  free energy =  -0.143418020019E+04  energy without entropy=  -0.143413159755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2926(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0970
    SETDIJ:  cpu time    0.0247: real time    0.0310
     EDDAV:  cpu time    2.3228: real time    2.3231
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3915: real time    2.4536

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4190685E-04  (-0.7594026E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.7331625 magnetization 

  free energy =  -0.143418024210E+04  energy without entropy=  -0.143413171633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5589: real time    0.5590
    STRESS:  cpu time    0.2009: real time    0.2010
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16729.54954-16948.36004-17619.17320   -40.79667  -483.52076    25.60381
  Hartree  2911.21026  2790.62231  2224.08722   -29.48100  -387.70941   -46.63565
  E(xc)   -3991.85141 -3991.62778 -3993.64492     1.94841     2.14708    -0.94612
  Local    1529.83831  1864.30047  3107.77890    61.35762   858.38145    37.09326
  n-local -2684.49401 -2684.49401 -2684.49401     0.00000     0.00000     0.00000
  augment  1408.69391  1408.69391  1408.69391     0.00000     0.00000     0.00000
  Kinetic 10515.31164 10517.40813 10501.53833     5.86608     9.08172    -6.21022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.47233   -19.08849   -30.84524    -1.10556    -1.61993     8.90507
  in kB     -11.70125   -13.55966   -21.91117    -0.78534    -1.15073     6.32579
  external pressure =      -15.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.98 kB
  Total+kin.     7.343       4.921      -3.310      -1.488      -2.533       9.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.18024210 eV

  energy  without entropy=    -1434.13171633  energy(sigma->0) =    -1434.16406684
 
 d Force = 0.1461575E+00[ 0.828E-02, 0.284E+00]  d Energy = 0.1457162E+00 0.441E-03
 d Force =-0.3115365E+01[-0.551E+01,-0.721E+00]  d Ewald  =-0.3114940E+01-0.425E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.180242  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.781555 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5430: real time    0.6805
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4643.72       4567.64

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5188: real time   15.9029


--------------------------------------- Iteration   2927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0728
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7420: real time    3.7424
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9071

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1313950E+00  (-0.7520354E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7316449 magnetization 

  free energy =  -0.143431159517E+04  energy without entropy=  -0.143425414240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0817
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6464: real time    3.6468
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7789: real time    3.8252

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1111437E-01  (-0.1180284E-01)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7262347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.0159  2.0159  1.8229  1.7463  1.3417  1.3417  1.3561  1.1416  1.0252  1.0252
  0.6392  0.6392  0.7603  0.7603  0.6569  0.6569  0.4933  0.4933  0.5669  0.5026
  0.5026  0.2376  0.4532  0.4532  0.2940  0.2940  0.4132  0.4132  0.3579  0.3579
  0.4560  0.4560  0.4645  0.3719  0.3719  0.4069

  free energy =  -0.143432270954E+04  energy without entropy=  -0.143426533538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0693
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4532: real time    3.4536
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5953: real time    3.6188

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5210813E-03  (-0.6422785E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7270840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  2.0241  2.0241  1.7518  1.7518  1.3704  1.3704  1.3606  1.1489  1.0551  1.0551
  0.6335  0.6335  0.7506  0.7506  0.6760  0.6760  0.5174  0.5174  0.5454  0.5454
  0.5487  0.2468  0.4347  0.4347  0.4556  0.4556  0.3007  0.3007  0.4445  0.4445
  0.3841  0.3841  0.3372  0.3372  0.4726  0.3769  0.4289

  free energy =  -0.143432323062E+04  energy without entropy=  -0.143426605181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2927(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0898
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    2.2660: real time    2.2663
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3432: real time    2.3844

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4440856E-04  (-0.6957945E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.7270840 magnetization 

  free energy =  -0.143432327503E+04  energy without entropy=  -0.143426598539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5575: real time    0.5576
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0626: real time    0.0628
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16732.90235-16958.53824-17603.09654   -46.54628  -479.04853    19.68167
  Hartree  2910.93438  2782.21451  2235.80578   -33.72625  -385.77415   -48.24298
  E(xc)   -3991.70185 -3991.34238 -3993.37390     1.67260     2.05262    -0.69740
  Local    1532.70166  1882.73443  3079.35966    72.12884   852.74359    43.41646
  n-local -2684.05442 -2684.05442 -2684.05442     0.00000     0.00000     0.00000
  augment  1408.72261  1408.72261  1408.72261     0.00000     0.00000     0.00000
  Kinetic 10514.94862 10516.04004 10501.19730     6.40977     8.28352    -5.49907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.98284   -19.85494   -31.07100    -0.06131    -1.74295     8.65868
  in kB     -12.06390   -14.10412   -22.07154    -0.04355    -1.23812     6.15076
  external pressure =      -16.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.63 kB
  Total+kin.     6.998       4.495      -3.605      -0.736      -2.731       9.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.32327503 eV

  energy  without entropy=    -1434.26598539  energy(sigma->0) =    -1434.30417848
 
 d Force = 0.1432631E+00[ 0.376E-02, 0.283E+00]  d Energy = 0.1430329E+00 0.230E-03
 d Force =-0.2545767E+01[-0.495E+01,-0.141E+00]  d Ewald  =-0.2545513E+01-0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.323275  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.924588 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5269: real time    0.5841
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4642.45       4568.06

    ORTHCH:  cpu time    0.2536: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5202: real time   15.9182


--------------------------------------- Iteration   2928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0640
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7922: real time    3.7926
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9189: real time    3.9474

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1188526E+00  (-0.1210738E-01)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7228605 magnetization 

  free energy =  -0.143444208319E+04  energy without entropy=  -0.143437679208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0686
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6028: real time    3.6032
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7434: real time    3.7663

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1379025E-01  (-0.1460089E-01)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7168503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.0777  2.0777  1.8375  1.5081  1.5081  1.5443  1.4208  1.0862  1.0862  1.0870
  0.9120  0.9120  0.6968  0.6968  0.7487  0.7487  0.5104  0.5104  0.6151  0.6151
  0.4377  0.4377  0.4771  0.4771  0.5038  0.5038  0.2833  0.2833  0.2801  0.3350
  0.3350  0.4408  0.4408  0.4102  0.4102  0.4622  0.4223  0.3723  0.3723

  free energy =  -0.143445587344E+04  energy without entropy=  -0.143439083674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0818
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6073: real time    3.6077
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7502: real time    3.7844

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6564971E-03  (-0.7941365E-03)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7196254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1042  1.7867  1.7867  1.6691  1.6691  1.1494  1.1494  1.1479  1.1479  0.9418
  0.9418  0.6868  0.6868  0.6102  0.6102  0.4901  0.4901  0.6106  0.6106  0.5107
  0.5107  0.4397  0.4397  0.2963  0.2963  0.3262  0.3262  0.4713  0.3922  0.3922
  0.3601  0.4446  0.4446  0.4086  0.4086

  free energy =  -0.143445652994E+04  energy without entropy=  -0.143439132385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2928(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4042: real time    2.4044
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4756: real time    2.4952

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4929413E-04  (-0.9080644E-04)
 number of electron     896.0000056 magnetization 
 augmentation part      199.7196254 magnetization 

  free energy =  -0.143445657923E+04  energy without entropy=  -0.143439153916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16738.17842-16969.08646-17585.24388   -52.54788  -474.48286    12.41912
  Hartree  2908.72720  2773.91783  2249.27336   -38.32853  -384.01109   -50.83863
  E(xc)   -3991.57917 -3991.07136 -3993.10309     1.39313     1.94979    -0.44089
  Local    1539.38453  1901.36383  3047.35147    83.60410   847.26296    52.02858
  n-local -2683.45050 -2683.45050 -2683.45050     0.00000     0.00000     0.00000
  augment  1408.73442  1408.73442  1408.73442     0.00000     0.00000     0.00000
  Kinetic 10514.48459 10514.47356 10500.83767     6.89228     7.44988    -4.74927
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.50884   -20.75017   -31.23203     1.01309    -1.83133     8.41892
  in kB     -12.43755   -14.74006   -22.18593     0.71966    -1.30090     5.98045
  external pressure =      -16.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.25 kB
  Total+kin.     6.624       3.982      -3.849       0.024      -2.896       9.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.45657923 eV

  energy  without entropy=    -1434.39153916  energy(sigma->0) =    -1434.43489921
 
 d Force = 0.1334725E+00[-0.713E-02, 0.274E+00]  d Energy = 0.1333042E+00 0.168E-03
 d Force =-0.2028718E+01[-0.444E+01, 0.385E+00]  d Ewald  =-0.2028622E+01-0.965E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.456579  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.057892 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5335: real time    0.6146
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4639.78       4568.77

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.8318: real time   16.1031


--------------------------------------- Iteration   2929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0772
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8563: real time    3.8567
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9832: real time    4.0238

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1019334E+00  (-0.1380218E-01)
 number of electron     896.0000249 magnetization 
 augmentation part      199.7129877 magnetization 

  free energy =  -0.143455846334E+04  energy without entropy=  -0.143448781409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0648
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5609: real time    3.5612
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6996: real time    3.7203

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1428176E-01  (-0.1504060E-01)
 number of electron     896.0000248 magnetization 
 augmentation part      199.7094282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.1749  1.8061  1.8061  1.7198  1.7198  1.4677  1.2253  1.2253  1.0157  1.0157
  1.0446  0.7210  0.7210  0.5052  0.5052  0.6651  0.6651  0.6573  0.6052  0.6052
  0.4634  0.4634  0.4825  0.4825  0.5145  0.5145  0.2937  0.2937  0.3293  0.3293
  0.4363  0.4363  0.3776  0.3776  0.3636  0.3888  0.3984

  free energy =  -0.143457274510E+04  energy without entropy=  -0.143450247878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0685
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.5750: real time    3.5753
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7054: real time    3.7389

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6087993E-03  (-0.8479308E-03)
 number of electron     896.0000248 magnetization 
 augmentation part      199.7095849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.1739  1.9367  1.7259  1.7259  1.5826  1.5826  1.2808  1.2808  1.0162  1.0162
  1.0325  0.7237  0.7237  0.7186  0.7186  0.4933  0.4933  0.6076  0.6076  0.5148
  0.5148  0.4536  0.4536  0.5558  0.5558  0.4607  0.4607  0.4694  0.4694  0.2916
  0.2916  0.3341  0.3341  0.3901  0.3901  0.3626  0.3626  0.3592

  free energy =  -0.143457335390E+04  energy without entropy=  -0.143450286977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2929(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0690
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.5248: real time    2.5250
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5937: real time    2.6202

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4916464E-04  (-0.9883332E-04)
 number of electron     896.0000248 magnetization 
 augmentation part      199.7095849 magnetization 

  free energy =  -0.143457340307E+04  energy without entropy=  -0.143450302843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16745.25670-16979.96922-17565.71579   -58.79917  -469.91588     3.91972
  Hartree  2905.00133  2764.61474  2264.02640   -43.61236  -382.21158   -54.28862
  E(xc)   -3991.48646 -3990.83049 -3992.84144     1.11126     1.83824    -0.17249
  Local    1549.33073  1921.22258  3012.32103    96.05585   841.73716    62.72425
  n-local -2682.73755 -2682.73755 -2682.73755     0.00000     0.00000     0.00000
  augment  1408.70390  1408.70390  1408.70390     0.00000     0.00000     0.00000
  Kinetic 10513.88954 10512.82274 10500.50419     7.32690     6.61541    -3.97029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.18669   -21.80478   -31.37075     2.08248    -1.93664     8.21258
  in kB     -12.91906   -15.48921   -22.28447     1.47931    -1.37571     5.83387
  external pressure =      -16.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.81 kB
  Total+kin.     6.128       3.355      -4.065       0.769      -3.060       9.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.57340307 eV

  energy  without entropy=    -1434.50302843  energy(sigma->0) =    -1434.54994485
 
 d Force = 0.1170046E+00[-0.252E-01, 0.259E+00]  d Energy = 0.1168238E+00 0.181E-03
 d Force =-0.1566978E+01[-0.399E+01, 0.855E+00]  d Ewald  =-0.1567068E+01 0.906E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.573403  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.174716 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5273: real time    0.6621
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4636.55       4564.27

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.9333: real time   16.2608


--------------------------------------- Iteration   2930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0614
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7628: real time    3.7631
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8908: real time    3.9171

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8110920E-01  (-0.1163928E-01)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7035753 magnetization 

  free energy =  -0.143465446310E+04  energy without entropy=  -0.143458249825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0597: real time    0.0848
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6109: real time    3.6112
       DOS:  cpu time    0.0018: real time    0.0049
    CHARGE:  cpu time    0.0587: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7639: real time    3.7923

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1266186E-01  (-0.1356428E-01)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7028116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  1.9929  1.9929  1.9178  1.9178  1.3407  1.3407  1.2301  1.2301  0.8692  0.8692
  0.6350  0.6350  0.7043  0.7043  0.5290  0.5290  0.6622  0.6622  0.5947  0.5947
  0.4297  0.4297  0.4837  0.4837  0.4936  0.4936  0.2651  0.3562  0.3562  0.3200
  0.3200  0.3977  0.3977  0.3653  0.3653

  free energy =  -0.143466712496E+04  energy without entropy=  -0.143459520833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0669: real time    0.1090
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5472: real time    3.5476
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7081: real time    3.7516

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5576001E-03  (-0.8192022E-03)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7030064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.0841  1.9604  1.9284  1.9284  1.3578  1.3578  1.2017  1.2017  0.9403  0.9403
  0.6692  0.6692  0.7397  0.7397  0.5144  0.5144  0.6628  0.6628  0.5964  0.5964
  0.4948  0.4948  0.4041  0.4041  0.2529  0.4933  0.3800  0.3800  0.4284  0.4284
  0.3053  0.3602  0.3602  0.3347  0.3347  0.3804

  free energy =  -0.143466768256E+04  energy without entropy=  -0.143459596069E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2930(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0979
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.5659: real time    2.5662
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.6989: real time    2.7582

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1277719E-04  (-0.1069204E-03)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7026527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.1045  2.1045  1.9105  1.9105  1.3348  1.3348  1.2005  1.2005  0.9766  0.9766
  0.7706  0.7706  0.7796  0.7796  0.6939  0.6939  0.5091  0.5091  0.5857  0.5857
  0.5099  0.5099  0.4278  0.4278  0.4285  0.4285  0.4867  0.2832  0.2832  0.3710
  0.3710  0.3330  0.3330  0.3854  0.3854  0.3545  0.3878

  free energy =  -0.143466769534E+04  energy without entropy=  -0.143459598961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2930(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0139: real time    2.0141
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.0872: real time    2.1032

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3123091E-04  (-0.2307849E-04)
 number of electron     896.0000299 magnetization 
 augmentation part      199.7026527 magnetization 

  free energy =  -0.143466766411E+04  energy without entropy=  -0.143459593192E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0799: real time    0.0799
    FORLOC:  cpu time    0.0474: real time    0.0474
    FORNL :  cpu time    0.5627: real time    0.5632
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16754.01560-16991.15493-17544.61539   -65.28804  -465.45144    -5.71220
  Hartree  2900.33919  2754.86599  2279.94492   -49.16467  -380.65815   -58.48831
  E(xc)   -3991.39475 -3990.59747 -3992.56385     0.82816     1.71485     0.09741
  Local    1562.00611  1941.87412  2974.65969   109.04144   836.50772    75.31726
  n-local -2681.96563 -2681.96563 -2681.96563     0.00000     0.00000     0.00000
  augment  1408.71116  1408.71116  1408.71116     0.00000     0.00000     0.00000
  Kinetic 10513.20096 10511.20730 10500.22866     7.71475     5.82321    -3.15612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.75005   -22.69092   -31.23192     3.13164    -2.06381     8.05804
  in kB     -13.31925   -16.11868   -22.18585     2.22459    -1.46604     5.72409
  external pressure =      -17.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.49 kB
  Total+kin.     5.699       2.843      -4.069       1.490      -3.224       9.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.66766411 eV

  energy  without entropy=    -1434.59593192  energy(sigma->0) =    -1434.64375338
 
 d Force = 0.9446912E-01[-0.487E-01, 0.238E+00]  d Energy = 0.9426104E-01 0.208E-03
 d Force =-0.1155547E+01[-0.358E+01, 0.127E+01]  d Ewald  =-0.1155806E+01 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.667664  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.268977 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5272: real time    0.6063
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4633.73       4567.92

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   18.1376: real time   18.4752


--------------------------------------- Iteration   2931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0708
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.8034: real time    3.8037
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9295: real time    3.9645

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5497221E-01  (-0.7968633E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7022074 magnetization 

  free energy =  -0.143472266755E+04  energy without entropy=  -0.143465378681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0775
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6454: real time    3.6457
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7947: real time    3.8176

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1129218E-01  (-0.1206660E-01)
 number of electron     896.0000187 magnetization 
 augmentation part      199.6975147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1529  2.1529  1.7373  1.7373  1.4361  1.4361  1.2489  1.2489  1.1827  1.1827
  0.8681  0.8681  0.7748  0.7748  0.7247  0.7247  0.5242  0.5242  0.6590  0.4745
  0.4745  0.5199  0.5199  0.4287  0.4287  0.4913  0.4913  0.4991  0.2684  0.3634
  0.3634  0.3009  0.4367  0.3461  0.3461  0.3443  0.3900  0.3900  0.3870

  free energy =  -0.143473395972E+04  energy without entropy=  -0.143466516120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4912: real time    3.4915
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6275: real time    3.6533

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4435256E-03  (-0.7177623E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.6997991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1095  1.9476  1.9219  1.9219  1.2490  1.2490  1.2188  1.2188  0.9529  0.9529
  1.0439  0.7380  0.7380  0.5149  0.5149  0.6751  0.6751  0.5671  0.5671  0.5297
  0.5297  0.4301  0.4301  0.2691  0.2691  0.2724  0.4521  0.4521  0.3598  0.3598
  0.3922  0.3922  0.3276  0.3456  0.3628

  free energy =  -0.143473440325E+04  energy without entropy=  -0.143466581524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2931(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4818: real time    2.4820
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.5547: real time    2.5772

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.3538722E-04  (-0.9024304E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.6997991 magnetization 

  free energy =  -0.143473443863E+04  energy without entropy=  -0.143466582544E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16764.33539-17002.61332-17522.04958   -71.99196  -461.20160   -16.37339
  Hartree  2894.10514  2745.26857  2297.23394   -54.91292  -379.61838   -63.67375
  E(xc)   -3991.30288 -3990.37819 -3992.26527     0.54360     1.58425     0.37176
  Local    1577.98082  1962.66780  2934.30185   122.44052   831.95989    89.96791
  n-local -2681.19953 -2681.19953 -2681.19953     0.00000     0.00000     0.00000
  augment  1408.76599  1408.76599  1408.76599     0.00000     0.00000     0.00000
  Kinetic 10512.44961 10509.77916 10500.00336     8.07525     5.10723    -2.34489
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.16771   -23.34100   -30.84072     4.15449    -2.16860     7.94764
  in kB     -13.61594   -16.58047   -21.90796     2.95117    -1.54048     5.64567
  external pressure =      -17.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.32 kB
  Total+kin.     5.360       2.490      -3.876       2.186      -3.352       9.864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.73443863 eV

  energy  without entropy=    -1434.66582544  energy(sigma->0) =    -1434.71156757
 
 d Force = 0.6716562E-01[-0.769E-01, 0.211E+00]  d Energy = 0.6677453E-01 0.391E-03
 d Force =-0.7871015E+00[-0.321E+01, 0.164E+01]  d Ewald  =-0.7875173E+00 0.416E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.734439  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.335751 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5279: real time    0.6164
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4635.00       4565.81

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.8588: real time   16.1422


--------------------------------------- Iteration   2932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0823
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    3.7627: real time    3.7631
       DOS:  cpu time    0.0019: real time    1.5593
    CHARGE:  cpu time    0.0579: real time    0.0717
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8897: real time    5.5068

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2557558E-01  (-0.6788202E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.6999421 magnetization 

  free energy =  -0.143475997883E+04  energy without entropy=  -0.143469882289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0656
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6540: real time    3.6543
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8145

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1030003E-01  (-0.1103624E-01)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6945740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.1401  2.1401  1.9043  1.9043  1.3407  1.3407  1.2559  1.2559  1.0375  1.0375
  0.8749  0.8749  0.7987  0.7987  0.5081  0.5081  0.6361  0.6361  0.6458  0.4285
  0.4285  0.2647  0.2966  0.2966  0.5181  0.5181  0.4875  0.4875  0.3582  0.3582
  0.3383  0.3383  0.3518  0.3950  0.3950  0.4682  0.4248

  free energy =  -0.143477027885E+04  energy without entropy=  -0.143470868796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0818
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5124: real time    3.5127
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6570: real time    3.6881

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3540330E-03  (-0.5950120E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6956073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1771  2.1771  1.8887  1.8887  1.3579  1.3579  1.2739  1.2739  1.0270  1.0270
  0.8925  0.8925  0.7849  0.7849  0.6804  0.6804  0.5077  0.5077  0.2555  0.5864
  0.4460  0.4460  0.5312  0.5312  0.3038  0.3038  0.4126  0.4126  0.5328  0.3077
  0.3657  0.3657  0.4703  0.4703  0.3486  0.3697  0.3697  0.4134

  free energy =  -0.143477063289E+04  energy without entropy=  -0.143470920311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2932(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0729: real time    1.0604
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3093: real time    2.3111
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4087: real time    3.3988

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2648192E-04  (-0.6480569E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6956073 magnetization 

  free energy =  -0.143477065937E+04  energy without entropy=  -0.143470913378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16776.10376-17014.31469-17498.13110   -78.87384  -457.28212   -27.96198
  Hartree  2886.38696  2734.79625  2315.76397   -60.82464  -378.54198   -69.58718
  E(xc)   -3991.23782 -3990.21109 -3991.97819     0.25958     1.44878     0.64447
  Local    1596.93232  1984.44246  2891.32771   136.10765   827.57683   106.31815
  n-local -2680.38190 -2680.38190 -2680.38190     0.00000     0.00000     0.00000
  augment  1408.79190  1408.79190  1408.79190     0.00000     0.00000     0.00000
  Kinetic 10511.54690 10508.51492 10499.75174     8.42581     4.48753    -1.53863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.69688   -23.99363   -30.48735     5.09455    -2.31096     7.87483
  in kB     -13.99184   -17.04407   -21.65694     3.61895    -1.64161     5.59395
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.12 kB
  Total+kin.     4.928       2.123      -3.686       2.819      -3.485      10.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.77065937 eV

  energy  without entropy=    -1434.70913378  energy(sigma->0) =    -1434.75015084
 
 d Force = 0.3630901E-01[-0.108E+00, 0.181E+00]  d Energy = 0.3622073E-01 0.883E-04
 d Force =-0.4483436E+00[-0.287E+01, 0.198E+01]  d Ewald  =-0.4488722E+00 0.529E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.770659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.371972 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5287: real time    0.6098
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4635.98       4564.69

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6870: real time   18.5484


--------------------------------------- Iteration   2933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0928
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7936: real time    3.7940
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9202: real time    3.9765

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5358066E-02  (-0.6432793E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6936743 magnetization 

  free energy =  -0.143476527482E+04  energy without entropy=  -0.143471365217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0777
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6494: real time    3.6497
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7919: real time    3.8230

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9163389E-02  (-0.9913827E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6934784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.0877  2.0877  1.8879  1.7842  1.7842  1.1164  1.1164  1.1946  1.1946  1.0860
  0.7796  0.7796  0.7857  0.7857  0.6331  0.6331  0.4874  0.4874  0.6025  0.3037
  0.3037  0.5032  0.5032  0.2704  0.3404  0.3404  0.3279  0.4065  0.4065  0.3645
  0.4653  0.4653  0.3973  0.4350  0.4350

  free energy =  -0.143477443821E+04  energy without entropy=  -0.143472304264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0632
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4626: real time    3.4629
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5924: real time    3.6204

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3500689E-03  (-0.5606862E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6921870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.0868  2.0868  1.9672  1.7661  1.7661  1.2254  1.2254  1.1287  1.1287  1.0918
  0.9229  0.8205  0.8205  0.7133  0.7133  0.6138  0.6138  0.4731  0.4731  0.3037
  0.3037  0.5031  0.5031  0.4660  0.4660  0.2686  0.4723  0.4429  0.4429  0.4065
  0.4065  0.3540  0.3540  0.3484  0.3484  0.3687

  free energy =  -0.143477478828E+04  energy without entropy=  -0.143472356125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2933(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0633
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3011: real time    2.3014
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3735: real time    2.3928

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2143375E-04  (-0.6689635E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6921870 magnetization 

  free energy =  -0.143477480971E+04  energy without entropy=  -0.143472345606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16789.22093-17026.23297-17472.97846   -85.87941  -453.80717   -40.37525
  Hartree  2877.60473  2724.30777  2335.52877   -67.03334  -377.86635   -76.32043
  E(xc)   -3991.19870 -3990.09260 -3991.70043    -0.02066     1.30623     0.91714
  Local    1618.52907  2006.49802  2846.06571   150.14077   823.88292   124.39398
  n-local -2679.58282 -2679.58282 -2679.58282     0.00000     0.00000     0.00000
  augment  1408.80703  1408.80703  1408.80703     0.00000     0.00000     0.00000
  Kinetic 10510.51346 10507.47665 10499.45215     8.77556     4.00204    -0.76582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.17965   -24.45041   -30.03953     5.98293    -2.48232     7.84961
  in kB     -14.33478   -17.36855   -21.33883     4.25002    -1.76334     5.57604
  external pressure =      -17.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.00 kB
  Total+kin.     4.517       1.881      -3.406       3.414      -3.614      10.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.77480971 eV

  energy  without entropy=    -1434.72345606  energy(sigma->0) =    -1434.75769183
 
 d Force = 0.4084001E-02[-0.140E+00, 0.149E+00]  d Energy = 0.4150344E-02-0.663E-04
 d Force =-0.1168308E+00[-0.253E+01, 0.230E+01]  d Ewald  =-0.1174413E+00 0.610E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.774810  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.376122 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5266: real time    0.5830
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4631.48       4568.77

    ORTHCH:  cpu time    0.2580: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6208: real time   15.9215


--------------------------------------- Iteration   2934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0655
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7430: real time    3.7438
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8708: real time    3.8995

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3562183E-01  (-0.5225085E-02)
 number of electron     896.0000097 magnetization 
 augmentation part      199.6924313 magnetization 

  free energy =  -0.143473916645E+04  energy without entropy=  -0.143470006751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6783: real time    3.6787
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8144: real time    3.8410

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7612102E-02  (-0.8319268E-02)
 number of electron     896.0000096 magnetization 
 augmentation part      199.6903946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.0682  2.0682  2.0024  1.6996  1.6996  1.3326  1.3326  1.2256  1.2256  1.1454
  0.8558  0.8558  0.8677  0.8677  0.5888  0.5888  0.4841  0.4841  0.5184  0.5184
  0.3016  0.3016  0.4997  0.4997  0.5780  0.5757  0.4931  0.4931  0.2786  0.3387
  0.3387  0.4069  0.4069  0.3961  0.3961  0.3683  0.3683  0.3636

  free energy =  -0.143474677855E+04  energy without entropy=  -0.143470750318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0736
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4169: real time    3.4172
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5530: real time    3.5849

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2709137E-03  (-0.4652743E-03)
 number of electron     896.0000096 magnetization 
 augmentation part      199.6910624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1116  2.1116  1.9982  1.6969  1.6969  1.2864  1.2864  1.3364  1.3364  1.1462
  0.8800  0.8800  0.8163  0.8163  0.6517  0.6517  0.6086  0.6086  0.4751  0.4751
  0.6469  0.4374  0.4374  0.2973  0.2973  0.5761  0.4912  0.4912  0.2794  0.4477
  0.4477  0.4032  0.4032  0.3329  0.3329  0.3620  0.3620  0.3634  0.3634

  free energy =  -0.143474704946E+04  energy without entropy=  -0.143470784837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2934(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0664
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1749: real time    2.1752
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2453: real time    2.2691

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1488379E-04  (-0.4802140E-04)
 number of electron     896.0000096 magnetization 
 augmentation part      199.6910624 magnetization 

  free energy =  -0.143474706435E+04  energy without entropy=  -0.143470778677E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16803.60041-17038.34196-17446.71603   -92.94081  -450.88532   -53.50693
  Hartree  2867.48980  2713.61547  2355.87469   -73.34117  -377.30338   -83.70973
  E(xc)   -3991.18162 -3990.01508 -3991.42430    -0.29861     1.16464     1.18773
  Local    1642.79484  2028.86509  2799.19618   164.21137   820.69252   143.92341
  n-local -2678.80400 -2678.80400 -2678.80400     0.00000     0.00000     0.00000
  augment  1408.82117  1408.82117  1408.82117     0.00000     0.00000     0.00000
  Kinetic 10509.52943 10506.74704 10499.16686     9.12530     3.63033    -0.06920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.58226   -24.74375   -29.51690     6.75608    -2.70121     7.82527
  in kB     -14.62078   -17.57693   -20.96757     4.79924    -1.91883     5.55874
  external pressure =      -17.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.95 kB
  Total+kin.     4.151       1.741      -3.046       3.926      -3.751      10.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.74706435 eV

  energy  without entropy=    -1434.70778677  energy(sigma->0) =    -1434.73397182
 
 d Force =-0.2752702E-01[-0.172E+00, 0.117E+00]  d Energy =-0.2774536E-01 0.218E-03
 d Force = 0.2267610E+00[-0.218E+01, 0.263E+01]  d Ewald  = 0.2260942E+00 0.667E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.747064  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.348377 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5357: real time    0.6448
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4629.94       4570.88

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4261: real time   15.7387


--------------------------------------- Iteration   2935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0709
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7628: real time    3.7632
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8898: real time    3.9236

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6577358E-01  (-0.4941086E-02)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6914816 magnetization 

  free energy =  -0.143468127589E+04  energy without entropy=  -0.143465438056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0870
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6386: real time    3.6389
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7873: real time    3.8196

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8111625E-02  (-0.8816724E-02)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6876281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.1128  2.1128  1.9798  1.7032  1.7032  1.5111  1.2390  1.1003  1.1003  0.8621
  0.8621  0.8017  0.8017  0.6965  0.6965  0.5647  0.5647  0.4553  0.4553  0.5257
  0.5257  0.5931  0.5317  0.5317  0.2543  0.3328  0.3328  0.3027  0.3027  0.4021
  0.4021  0.3696  0.3696  0.3597  0.3962  0.4124

  free energy =  -0.143468938751E+04  energy without entropy=  -0.143466282257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0792
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4308: real time    3.4311
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5609: real time    3.6060

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3249845E-03  (-0.4939712E-03)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6892210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.1109  2.1109  2.0533  1.7153  1.7153  1.5665  1.2914  1.0146  1.0146  0.8745
  0.8745  0.8710  0.7898  0.7898  0.7766  0.5652  0.5652  0.4641  0.4641  0.5601
  0.5601  0.6045  0.5604  0.3601  0.3601  0.2591  0.3018  0.3018  0.4690  0.4690
  0.2992  0.3431  0.3431  0.3875  0.3875  0.3978  0.3978

  free energy =  -0.143468971250E+04  energy without entropy=  -0.143466304741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2935(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0711
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1559: real time    2.1563
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2201: real time    2.2544

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3062130E-04  (-0.4911922E-04)
 number of electron     896.0000224 magnetization 
 augmentation part      199.6892210 magnetization 

  free energy =  -0.143468974312E+04  energy without entropy=  -0.143466305724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16819.16510-17050.61663-17419.48024   -99.97620  -448.61629   -67.24340
  Hartree  2856.23846  2702.67463  2377.22429   -79.58612  -377.19001   -91.59972
  E(xc)   -3991.19239 -3989.98960 -3991.16486    -0.56939     1.02732     1.45423
  Local    1669.51782  2051.63670  2750.43425   178.09254   818.46562   164.64616
  n-local -2678.05160 -2678.05160 -2678.05160     0.00000     0.00000     0.00000
  augment  1408.82256  1408.82256  1408.82256     0.00000     0.00000     0.00000
  Kinetic 10508.54253 10506.23874 10498.83595     9.47018     3.36995     0.53692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.91919   -24.91668   -29.01111     7.43101    -2.94340     7.79419
  in kB     -14.86012   -17.69977   -20.60828     5.27868    -2.09087     5.53667
  external pressure =      -17.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.94 kB
  Total+kin.     3.822       1.670      -2.670       4.369      -3.878      10.473


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.68974312 eV

  energy  without entropy=    -1434.66305724  energy(sigma->0) =    -1434.68084783
 
 d Force =-0.5696925E-01[-0.201E+00, 0.866E-01]  d Energy =-0.5732123E-01 0.352E-03
 d Force = 0.6042857E+00[-0.179E+01, 0.300E+01]  d Ewald  = 0.6036092E+00 0.676E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.689743  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.291056 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5339: real time    0.6450
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4632.05       4571.02

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4191: real time   15.7703


--------------------------------------- Iteration   2936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0806
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7111: real time    3.7114
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8413: real time    3.8819

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9120596E-01  (-0.6000389E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6893328 magnetization 

  free energy =  -0.143459850653E+04  energy without entropy=  -0.143458436275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6902: real time    3.6909
       DOS:  cpu time    0.0020: real time    0.0059
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8207: real time    3.8599

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8241539E-02  (-0.8954957E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6912158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1161  2.1161  2.1127  1.7021  1.7021  1.6631  1.0327  1.0327  1.1010  1.1010
  0.9708  0.9708  0.8059  0.8059  0.7041  0.7041  0.7649  0.5734  0.5734  0.6241
  0.4985  0.4985  0.3866  0.3866  0.4826  0.4826  0.2640  0.2640  0.4992  0.3225
  0.3225  0.3565  0.3565  0.3986  0.3986  0.4369  0.4369  0.3893  0.3456

  free energy =  -0.143460674807E+04  energy without entropy=  -0.143459264293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0729: real time    0.1010
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.4486: real time    3.4497
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6150: real time    3.6452

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3790253E-03  (-0.5020438E-03)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6899951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1673  2.0418  2.0349  1.8286  1.8286  1.5384  1.0074  1.0074  1.0711  1.0711
  0.7364  0.7364  0.8711  0.8222  0.8222  0.4834  0.4834  0.3887  0.3887  0.5561
  0.5561  0.5188  0.5188  0.2563  0.4570  0.3416  0.3416  0.3092  0.3092  0.3876
  0.3876  0.3252  0.3395  0.3743  0.3743

  free energy =  -0.143460712710E+04  energy without entropy=  -0.143459280376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2936(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0705
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2461: real time    2.2464
       DOS:  cpu time    0.0019: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3094: real time    2.3455

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3554695E-04  (-0.5644143E-04)
 number of electron     896.0000246 magnetization 
 augmentation part      199.6899951 magnetization 

  free energy =  -0.143460716264E+04  energy without entropy=  -0.143459291665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0369
    FORNL :  cpu time    0.5623: real time    0.5628
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16835.85324-17063.03234-17391.41444  -106.89432  -447.08424   -81.46265
  Hartree  2843.77938  2691.84410  2399.29987   -85.71015  -377.47019  -100.19871
  E(xc)   -3991.21815 -3990.00142 -3990.90978    -0.82980     0.89784     1.71657
  Local    1698.75547  2074.49007  2700.25208   191.64154   817.23529   186.70348
  n-local -2677.35429 -2677.35429 -2677.35429     0.00000     0.00000     0.00000
  augment  1408.82604  1408.82604  1408.82604     0.00000     0.00000     0.00000
  Kinetic 10507.61891 10505.94175 10498.48325     9.77149     3.20024     1.01072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.07735   -24.91758   -28.44877     7.97876    -3.22106     7.76941
  in kB     -14.97247   -17.70041   -20.20881     5.66778    -2.28810     5.51907
  external pressure =      -17.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.03 kB
  Total+kin.     3.610       1.705      -2.226       4.725      -4.004      10.591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.60716264 eV

  energy  without entropy=    -1434.59291665  energy(sigma->0) =    -1434.60241398
 
 d Force =-0.8213723E-01[-0.224E+00, 0.600E-01]  d Energy =-0.8258047E-01 0.443E-03
 d Force = 0.1038513E+01[-0.134E+01, 0.341E+01]  d Ewald  = 0.1037866E+01 0.647E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1428


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.607163  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.208475 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5384: real time    0.6163
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4631.62       4568.34

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5481: real time   15.9268


--------------------------------------- Iteration   2937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.1042
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7252: real time    3.7255
       DOS:  cpu time    0.0023: real time    1.7677
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8575: real time    5.6860

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1099967E+00  (-0.6030219E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6928171 magnetization 

  free energy =  -0.143449713044E+04  energy without entropy=  -0.143449428289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.1092
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6316: real time    3.6319
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7714: real time    3.8348

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8139238E-02  (-0.8800476E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6926276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.1646  2.0506  2.0506  1.8274  1.8274  1.5529  1.0156  1.0156  1.0667  1.0667
  0.9575  0.9575  0.7818  0.7818  0.6683  0.6683  0.5261  0.5261  0.6276  0.3975
  0.3975  0.5222  0.5222  0.4819  0.4819  0.3562  0.3562  0.3062  0.3062  0.2896
  0.3076  0.4173  0.4173  0.3527  0.4027  0.4027  0.3922

  free energy =  -0.143450526968E+04  energy without entropy=  -0.143450263431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0717
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3800: real time    3.3803
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5181: real time    3.5465

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3598486E-03  (-0.4782964E-03)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6918111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.1604  2.1604  2.0345  1.8073  1.8073  1.5353  1.2548  1.0480  1.0480  0.9658
  0.9658  0.8726  0.8726  0.7850  0.7850  0.6475  0.6475  0.4061  0.4061  0.4784
  0.4784  0.5498  0.5498  0.4952  0.4952  0.4429  0.4429  0.3091  0.3091  0.3083
  0.3253  0.3253  0.3727  0.3727  0.3289  0.4024  0.4024  0.3875

  free energy =  -0.143450562952E+04  energy without entropy=  -0.143450273789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2937(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2633: real time    2.2636
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3261: real time    2.3614

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2266665E-04  (-0.5349745E-04)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6918111 magnetization 

  free energy =  -0.143450565219E+04  energy without entropy=  -0.143450279309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5595: real time    0.5606
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16853.61423-17075.56342-17362.67143  -113.59720  -446.35665   -96.03383
  Hartree  2830.31002  2680.53032  2422.13395   -91.79732  -378.05561  -109.15460
  E(xc)   -3991.26316 -3990.04910 -3990.66931    -1.07690     0.78231     1.97399
  Local    1730.22042  2098.01976  2648.74828   204.85129   816.98225   209.59909
  n-local -2676.73250 -2676.73250 -2676.73250     0.00000     0.00000     0.00000
  augment  1408.82101  1408.82101  1408.82101     0.00000     0.00000     0.00000
  Kinetic 10506.79376 10505.78745 10498.11071    10.02392     3.10252     1.33993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.09616   -24.81796   -27.89077     8.40379    -3.54518     7.72458
  in kB     -14.98583   -17.62964   -19.81244     5.96970    -2.51835     5.48722
  external pressure =      -17.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.18 kB
  Total+kin.     3.488       1.798      -1.758       4.996      -4.136      10.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.50565219 eV

  energy  without entropy=    -1434.50279309  energy(sigma->0) =    -1434.50469916
 
 d Force =-0.1010428E+00[-0.242E+00, 0.396E-01]  d Energy =-0.1015105E+00 0.468E-03
 d Force = 0.1549519E+01[-0.805E+00, 0.390E+01]  d Ewald  = 0.1548921E+01 0.598E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1205


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.505652  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.106965 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5475: real time    0.7292
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4628.67       4565.53

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4584: real time   17.6931


--------------------------------------- Iteration   2938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0930
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7718: real time    3.7725
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9050: real time    3.9551

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1215004E+00  (-0.6250933E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6947577 magnetization 

  free energy =  -0.143438412908E+04  energy without entropy=  -0.143439092820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0952
    SETDIJ:  cpu time    0.0242: real time    0.0248
     EDDAV:  cpu time    3.6535: real time    3.6538
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8426

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8501676E-02  (-0.9221224E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6942799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1909  2.1909  1.8325  1.8325  1.5758  1.5758  1.1617  1.1617  1.1480  0.8415
  0.8415  0.8661  0.8661  0.7468  0.7468  0.6076  0.6076  0.3353  0.3353  0.4600
  0.4600  0.4331  0.4331  0.4796  0.4796  0.2747  0.2992  0.3233  0.3233  0.3977
  0.3977  0.4544  0.4544  0.3988  0.3988

  free energy =  -0.143439263075E+04  energy without entropy=  -0.143439952359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3657: real time    3.3660
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4960: real time    3.5307

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3829076E-03  (-0.5248601E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6944774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1721  2.1721  1.8679  1.8679  1.5292  1.4837  1.4837  1.1308  1.1308  0.8566
  0.8566  0.7855  0.7855  0.8425  0.8425  0.6133  0.6133  0.4195  0.4195  0.5188
  0.5188  0.3134  0.3134  0.4729  0.4729  0.2747  0.3014  0.3259  0.3259  0.3792
  0.3792  0.4721  0.4391  0.4391  0.3986  0.3986

  free energy =  -0.143439301366E+04  energy without entropy=  -0.143439995785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2938(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0718
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3179: real time    2.3181
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3909: real time    2.4176

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3168239E-04  (-0.5912815E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6944774 magnetization 

  free energy =  -0.143439304534E+04  energy without entropy=  -0.143439998549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16872.40770-17088.18189-17333.41393  -119.98464  -446.47938  -110.81727
  Hartree  2815.82639  2668.98514  2445.34975   -97.59303  -378.82735  -118.45811
  E(xc)   -3991.32831 -3990.12762 -3990.45108    -1.30670     0.68381     2.22070
  Local    1763.80747  2121.87745  2596.36972   217.38509   817.65372   233.19262
  n-local -2676.14873 -2676.14873 -2676.14873     0.00000     0.00000     0.00000
  augment  1408.80703  1408.80703  1408.80703     0.00000     0.00000     0.00000
  Kinetic 10506.08994 10505.69983 10497.72420    10.19050     3.04367     1.52261
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.98538   -24.72026   -27.39451     8.69121    -3.92552     7.66055
  in kB     -14.90714   -17.56024   -19.45991     6.17387    -2.78853     5.44174
  external pressure =      -17.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.34 kB
  Total+kin.     3.450       1.876      -1.308       5.171      -4.281      10.720


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.39304534 eV

  energy  without entropy=    -1434.39998549  energy(sigma->0) =    -1434.39535873
 
 d Force =-0.1122948E+00[-0.251E+00, 0.264E-01]  d Energy =-0.1126068E+00 0.312E-03
 d Force = 0.2154934E+01[-0.177E+00, 0.449E+01]  d Ewald  = 0.2154405E+01 0.529E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1899


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.393045  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.994358 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5431: real time    0.6397
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4627.41       4562.72

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5610: real time   16.0649


--------------------------------------- Iteration   2939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1103
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7220: real time    3.7223
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8511: real time    3.9225

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1234994E+00  (-0.5709280E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6975640 magnetization 

  free energy =  -0.143426951429E+04  energy without entropy=  -0.143428403850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0741
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6258: real time    3.6261
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.7978

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7786512E-02  (-0.8490024E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6977527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1864  2.1864  1.9099  1.9099  1.5929  1.5929  1.5189  1.1284  1.1284  0.9088
  0.9088  0.7904  0.7904  0.6643  0.6643  0.7492  0.7492  0.6674  0.6674  0.4228
  0.4228  0.5432  0.5432  0.5362  0.3358  0.3358  0.2684  0.2684  0.3952  0.3952
  0.4261  0.4261  0.3767  0.3767  0.3930  0.3930  0.3793  0.3422

  free energy =  -0.143427730080E+04  energy without entropy=  -0.143429221090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0895
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3837: real time    3.3841
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5149: real time    3.5683

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3191143E-03  (-0.4658266E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6982362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.2101  2.2101  1.9103  1.9103  1.6311  1.6311  1.5322  1.0936  1.0936  0.9622
  0.9622  0.8160  0.8160  0.6705  0.6705  0.7941  0.7941  0.6851  0.6851  0.4114
  0.4114  0.5247  0.5247  0.5442  0.4380  0.4380  0.3428  0.3428  0.3145  0.3145
  0.2914  0.4050  0.4050  0.4240  0.4240  0.3476  0.3476  0.3777  0.3777

  free energy =  -0.143427761992E+04  energy without entropy=  -0.143429235409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2939(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0698
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2157: real time    2.2159
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2797: real time    2.3132

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2768863E-04  (-0.5662141E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.6982362 magnetization 

  free energy =  -0.143427764760E+04  energy without entropy=  -0.143429253367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16892.20249-17100.85636-17303.81233  -125.95939  -447.47299  -125.66633
  Hartree  2800.30422  2657.66886  2468.83347  -103.04909  -379.96947  -128.06691
  E(xc)   -3991.39992 -3990.22112 -3990.24469    -1.51320     0.60715     2.45206
  Local    1799.55376  2145.63651  2543.43687   229.14846   819.49644   257.29022
  n-local -2675.63965 -2675.63965 -2675.63965     0.00000     0.00000     0.00000
  augment  1408.80443  1408.80443  1408.80443     0.00000     0.00000     0.00000
  Kinetic 10505.56096 10505.65384 10497.35293    10.23115     3.00323     1.57477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.65017   -24.58496   -26.90044     8.85793    -4.33565     7.58382
  in kB     -14.66902   -17.46413   -19.10895     6.29230    -3.07986     5.38723
  external pressure =      -17.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.57 kB
  Total+kin.     3.563       1.971      -0.834       5.262      -4.421      10.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.27764760 eV

  energy  without entropy=    -1434.29253367  energy(sigma->0) =    -1434.28260963
 
 d Force =-0.1149660E+00[-0.252E+00, 0.219E-01]  d Energy =-0.1153977E+00 0.432E-03
 d Force = 0.2868192E+01[ 0.559E+00, 0.518E+01]  d Ewald  = 0.2867744E+01 0.448E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1250


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.277648  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.878960 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5417: real time    0.6516
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4627.83       4561.59

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.3770: real time   15.8053


--------------------------------------- Iteration   2940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0694
    SETDIJ:  cpu time    0.0287: real time    0.0288
     EDDAV:  cpu time    3.7095: real time    3.7100
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8458: real time    3.8763

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1181941E+00  (-0.5948776E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.7030101 magnetization 

  free energy =  -0.143415942578E+04  energy without entropy=  -0.143417964662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0713
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5986: real time    3.5991
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7320: real time    3.7672

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8948576E-02  (-0.9655609E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.7029209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.2282  2.1022  2.1022  1.8292  1.6572  1.4135  1.4135  1.1853  1.1853  1.0456
  1.0456  0.8567  0.8567  0.6592  0.6592  0.6538  0.6538  0.5634  0.5634  0.4013
  0.4013  0.3360  0.3360  0.4276  0.4276  0.2479  0.2805  0.5095  0.4897  0.3217
  0.3566  0.3566  0.4259  0.4259  0.4286  0.3908

  free energy =  -0.143416837435E+04  energy without entropy=  -0.143418870815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4496: real time    3.4500
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5923: real time    3.6137

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3841915E-03  (-0.5389807E-03)
 number of electron     896.0000027 magnetization 
 augmentation part      199.7031096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.2276  2.1743  1.9583  1.9583  1.6584  1.4727  1.4727  1.0641  1.0641  1.1800
  1.1291  0.8611  0.8611  0.6673  0.6673  0.6685  0.6685  0.6680  0.6680  0.4040
  0.4040  0.5008  0.5008  0.5369  0.4300  0.4300  0.3316  0.3316  0.2649  0.2649
  0.4016  0.4016  0.4209  0.3662  0.3662  0.3317  0.3681

  free energy =  -0.143416875855E+04  energy without entropy=  -0.143418919075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2940(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0682
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2545: real time    2.2548
       DOS:  cpu time    0.0020: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    2.3180: real time    2.3526

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4396826E-04  (-0.6382956E-04)
 number of electron     896.0000027 magnetization 
 augmentation part      199.7031096 magnetization 

  free energy =  -0.143416880251E+04  energy without entropy=  -0.143418903127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0560: real time    0.0560
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5582: real time    0.5583
    STRESS:  cpu time    0.2021: real time    0.2022
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16912.97234-17113.54780-17274.04656  -131.43228  -449.33058  -140.43273
  Hartree  2784.22224  2646.25769  2492.48120  -108.33733  -381.52937  -137.61302
  E(xc)   -3991.47995 -3990.33826 -3990.06216    -1.69703     0.55395     2.66448
  Local    1836.96175  2169.60308  2490.25623   240.20663   822.53904   281.33846
  n-local -2675.18127 -2675.18127 -2675.18127     0.00000     0.00000     0.00000
  augment  1408.78769  1408.78769  1408.78769     0.00000     0.00000     0.00000
  Kinetic 10505.14560 10505.59140 10496.99674    10.11731     2.98188     1.52875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.14776   -24.45893   -26.39960     8.85730    -4.78508     7.48593
  in kB     -14.31212   -17.37460   -18.75317     6.29186    -3.39912     5.31769
  external pressure =      -16.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.83 kB
  Total+kin.     3.788       2.051      -0.335       5.234      -4.566      10.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.16880251 eV

  energy  without entropy=    -1434.18903127  energy(sigma->0) =    -1434.17554543
 
 d Force =-0.1086835E+00[-0.244E+00, 0.264E-01]  d Energy =-0.1088451E+00 0.162E-03
 d Force = 0.3695621E+01[ 0.141E+01, 0.598E+01]  d Ewald  = 0.3695269E+01 0.352E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.168803  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.770115 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5289: real time    0.6956
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4631.20       4563.98

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.4427: real time   15.8895


--------------------------------------- Iteration   2941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0963
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6719: real time    3.6725
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8623

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1015087E+00  (-0.5492238E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7086560 magnetization 

  free energy =  -0.143406724984E+04  energy without entropy=  -0.143409004742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0773
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6229: real time    3.6233
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7566: real time    3.7970

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7839114E-02  (-0.8607067E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7099107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.2211  2.0987  2.0010  2.0010  1.6316  1.5227  1.5227  1.1611  1.1611  1.0967
  1.0967  0.8816  0.8816  0.8045  0.8045  0.6974  0.6974  0.7173  0.7173  0.5356
  0.5356  0.3891  0.3891  0.5348  0.2454  0.4181  0.4181  0.3460  0.3460  0.2861
  0.3118  0.4191  0.4191  0.4075  0.4075  0.3895  0.3895  0.3645  0.4248

  free energy =  -0.143407508895E+04  energy without entropy=  -0.143409782351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0868
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3254: real time    3.3258
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4596: real time    3.5101

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3547802E-03  (-0.5335739E-03)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7074316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.2801  1.9232  1.9232  1.9569  1.9569  1.3767  1.3767  1.0788  1.0788  1.0092
  0.7738  0.7738  0.5774  0.5774  0.6527  0.6527  0.5986  0.5986  0.5975  0.5975
  0.4789  0.4789  0.4017  0.4017  0.3110  0.3110  0.2522  0.2899  0.3710  0.3710
  0.4141  0.4141  0.3559  0.3689  0.3689

  free energy =  -0.143407544373E+04  energy without entropy=  -0.143409836503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2941(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0734
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    2.2821: real time    2.2824
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3556: real time    2.3829

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3672781E-04  (-0.7053806E-04)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7074316 magnetization 

  free energy =  -0.143407548046E+04  energy without entropy=  -0.143409847119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5737: real time    0.5738
    STRESS:  cpu time    0.2375: real time    0.2376
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16934.69091-17126.20891-17244.30413  -136.32457  -452.01881  -154.97031
  Hartree  2767.03550  2634.64143  2515.70074  -112.96079  -383.38327  -147.21080
  E(xc)   -3991.56654 -3990.47023 -3989.90581    -1.85558     0.52844     2.85250
  Local    1876.43678  2193.70752  2437.42360   250.02448   826.68207   305.30249
  n-local -2674.80867 -2674.80867 -2674.80867     0.00000     0.00000     0.00000
  augment  1408.76510  1408.76510  1408.76510     0.00000     0.00000     0.00000
  Kinetic 10504.84026 10505.46602 10496.66745     9.85885     2.95477     1.42249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.61996   -24.53922   -26.09321     8.74239    -5.23679     7.39637
  in kB     -13.93720   -17.43164   -18.53552     6.21023    -3.72000     5.25407
  external pressure =      -16.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.02 kB
  Total+kin.     4.025       1.979       0.044       5.122      -4.693      10.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.07548046 eV

  energy  without entropy=    -1434.09847119  energy(sigma->0) =    -1434.08314403
 
 d Force =-0.9303962E-01[-0.226E+00, 0.401E-01]  d Energy =-0.9332206E-01 0.282E-03
 d Force = 0.4637754E+01[ 0.238E+01, 0.690E+01]  d Ewald  = 0.4637474E+01 0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0116

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.075480  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.676793 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.5930
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4634.02       4566.23

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.3982: real time   15.7218


--------------------------------------- Iteration   2942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7274: real time    3.7278
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8595: real time    3.8883

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7626199E-01  (-0.5475796E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7128522 magnetization 

  free energy =  -0.143399918174E+04  energy without entropy=  -0.143402186045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0794
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6191: real time    3.6195
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7499: real time    3.7942

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7166801E-02  (-0.7880046E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7143499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2170  2.0862  1.9750  1.9750  1.7347  1.7347  1.2583  1.2583  0.9920  0.9920
  0.7377  0.7377  0.9091  0.8387  0.8387  0.5404  0.5404  0.5345  0.5345  0.5731
  0.5731  0.3821  0.3821  0.4997  0.4997  0.3125  0.3125  0.2606  0.2606  0.4631
  0.3547  0.3547  0.3881  0.3881  0.3955  0.3522  0.3728

  free energy =  -0.143400634854E+04  energy without entropy=  -0.143402935773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0757
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3539: real time    3.3544
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4991: real time    3.5272

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3091520E-03  (-0.4661996E-03)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7147381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2603  1.9981  1.9981  1.8888  1.8888  1.6986  1.2432  1.2432  1.1096  1.1096
  0.9102  0.7412  0.7412  0.7785  0.7785  0.6186  0.6186  0.6347  0.6347  0.4466
  0.4466  0.2993  0.2993  0.4944  0.4944  0.5166  0.5166  0.3648  0.3648  0.2669
  0.2669  0.4138  0.4138  0.3585  0.3585  0.3566  0.3756  0.3756

  free energy =  -0.143400665770E+04  energy without entropy=  -0.143402942317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2942(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.1910: real time    2.1912
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2545: real time    2.2898

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2010981E-04  (-0.5725087E-04)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7147381 magnetization 

  free energy =  -0.143400667781E+04  energy without entropy=  -0.143402946445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16957.33468-17138.78317-17214.77695  -140.57045  -455.47465  -169.14040
  Hartree  2749.19040  2622.72766  2539.44263  -117.26957  -385.31085  -156.73044
  E(xc)   -3991.64518 -3990.60246 -3989.76533    -1.98682     0.52859     3.01162
  Local    1917.54799  2218.16882  2384.24132   258.92038   831.62845   328.85436
  n-local -2674.57052 -2674.57052 -2674.57052     0.00000     0.00000     0.00000
  augment  1408.75877  1408.75877  1408.75877     0.00000     0.00000     0.00000
  Kinetic 10504.61516 10505.31916 10496.41770     9.42337     2.94061     1.30705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.06954   -24.61323   -25.88387     8.51692    -5.68786     7.30218
  in kB     -13.54620   -17.48421   -18.38682     6.05006    -4.04042     5.18717
  external pressure =      -16.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.18 kB
  Total+kin.     4.273       1.910       0.368       4.926      -4.802      10.579


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.00667781 eV

  energy  without entropy=    -1434.02946445  energy(sigma->0) =    -1434.01427335
 
 d Force =-0.6834260E-01[-0.200E+00, 0.634E-01]  d Energy =-0.6880265E-01 0.460E-03
 d Force = 0.5691012E+01[ 0.345E+01, 0.793E+01]  d Ewald  = 0.5690813E+01 0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.006678  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.607990 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5259: real time    0.6082
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4635.84       4568.77

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.3135: real time   15.6434


--------------------------------------- Iteration   2943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0809
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7174: real time    3.7177
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8490: real time    3.8883

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4221453E-01  (-0.5187943E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.7220231 magnetization 

  free energy =  -0.143396444317E+04  energy without entropy=  -0.143398397762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0995
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6201: real time    3.6205
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7620: real time    3.8155

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6442425E-02  (-0.7173444E-02)
 number of electron     896.0000277 magnetization 
 augmentation part      199.7207804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1136  2.1136  1.9179  1.8722  1.8722  1.2302  1.2302  1.3241  1.3241  0.8203
  0.8203  0.8002  0.8002  0.6715  0.6715  0.5900  0.5900  0.3666  0.3666  0.4214
  0.4214  0.5933  0.2361  0.2613  0.3478  0.3478  0.4915  0.4915  0.3228  0.4027
  0.4027  0.3590  0.3797  0.4769  0.4503

  free energy =  -0.143397088559E+04  energy without entropy=  -0.143399032059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0839
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.4083: real time    3.4086
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5372: real time    3.5871

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2920547E-03  (-0.4335506E-03)
 number of electron     896.0000277 magnetization 
 augmentation part      199.7221390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.0934  2.0934  1.8659  1.8750  1.8750  1.3535  1.3535  1.2333  1.2333  0.9275
  0.9275  0.7229  0.7229  0.7804  0.7804  0.5922  0.5922  0.3544  0.3544  0.4227
  0.4227  0.5935  0.5516  0.2902  0.2902  0.4643  0.4643  0.2691  0.4826  0.4277
  0.4277  0.2960  0.3199  0.3622  0.3994  0.3994

  free energy =  -0.143397117765E+04  energy without entropy=  -0.143399087541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2943(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0928
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2269: real time    2.2272
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3123: real time    2.3478

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3260665E-04  (-0.5145152E-04)
 number of electron     896.0000277 magnetization 
 augmentation part      199.7221390 magnetization 

  free energy =  -0.143397121025E+04  energy without entropy=  -0.143399080928E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.87374-17151.20464-17185.66030  -144.11842  -459.60391  -182.81832
  Hartree  2730.35920  2611.53343  2562.13819  -121.05493  -387.55954  -165.93586
  E(xc)   -3991.70542 -3990.72633 -3989.62799    -2.09799     0.54908     3.13901
  Local    1960.60023  2241.77286  2332.55251   266.61872   837.48902   351.60608
  n-local -2674.46163 -2674.46163 -2674.46163     0.00000     0.00000     0.00000
  augment  1408.77670  1408.77670  1408.77670     0.00000     0.00000     0.00000
  Kinetic 10504.48508 10505.16226 10496.24929     8.84847     2.95370     1.23271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.45106   -24.77883   -25.66472     8.19586    -6.17165     7.22362
  in kB     -13.10686   -17.60185   -18.23114     5.82199    -4.38408     5.13136
  external pressure =      -16.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.35 kB
  Total+kin.     4.564       1.776       0.709       4.653      -4.925      10.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.97121025 eV

  energy  without entropy=    -1433.99080928  energy(sigma->0) =    -1433.97774326
 
 d Force =-0.3507722E-01[-0.165E+00, 0.951E-01]  d Energy =-0.3546755E-01 0.390E-03
 d Force = 0.6843784E+01[ 0.463E+01, 0.906E+01]  d Ewald  = 0.6843655E+01 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.971210  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.572523 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5325: real time    0.6116
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4637.11       4572.14

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4242: real time   15.7788


--------------------------------------- Iteration   2944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0956
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7331: real time    3.7334
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8604: real time    3.9189

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7655674E-03  (-0.5736870E-02)
 number of electron     896.0000228 magnetization 
 augmentation part      199.7301414 magnetization 

  free energy =  -0.143397041208E+04  energy without entropy=  -0.143398448247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0730
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6155: real time    3.6158
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7457: real time    3.7834

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7326629E-02  (-0.8113472E-02)
 number of electron     896.0000228 magnetization 
 augmentation part      199.7279373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.1292  2.1292  1.9424  1.8116  1.8116  1.4605  1.4605  1.2576  1.2576  1.0337
  1.0337  0.8131  0.8131  0.7637  0.7637  0.6691  0.6691  0.5401  0.5401  0.4310
  0.4310  0.4282  0.4282  0.5666  0.5481  0.2559  0.2559  0.2691  0.3278  0.3278
  0.5025  0.4510  0.4510  0.4390  0.4002  0.3624  0.3728  0.3728

  free energy =  -0.143397773871E+04  energy without entropy=  -0.143399168981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0669
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5574: real time    3.5584
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6873: real time    3.7196

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3720662E-03  (-0.5426422E-03)
 number of electron     896.0000228 magnetization 
 augmentation part      199.7280384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.1308  2.1308  1.9457  1.8131  1.8131  1.5901  1.5901  1.2628  1.2628  1.0175
  1.0175  0.8757  0.8757  0.8041  0.8041  0.7012  0.7012  0.5655  0.5655  0.4196
  0.4196  0.5928  0.4349  0.4349  0.5448  0.2524  0.2524  0.2698  0.3274  0.3274
  0.4509  0.4509  0.3534  0.3534  0.4372  0.4372  0.3920  0.4531  0.4330

  free energy =  -0.143397811077E+04  energy without entropy=  -0.143399232049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2944(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0922
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2883: real time    2.2886
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3518: real time    2.4080

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1824183E-04  (-0.7735240E-04)
 number of electron     896.0000228 magnetization 
 augmentation part      199.7280384 magnetization 

  free energy =  -0.143397809253E+04  energy without entropy=  -0.143399216441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17005.27095-17163.39396-17157.15253  -146.93169  -464.28437  -195.89653
  Hartree  2710.83974  2600.19882  2584.58095  -124.46124  -389.69958  -174.75177
  E(xc)   -3991.75350 -3990.85201 -3989.51203    -2.18510     0.59180     3.23161
  Local    2005.11764  2265.29079  2281.59988   273.25811   843.74939   373.30809
  n-local -2674.40017 -2674.40017 -2674.40017     0.00000     0.00000     0.00000
  augment  1408.77906  1408.77906  1408.77906     0.00000     0.00000     0.00000
  Kinetic 10504.29049 10504.91846 10496.09091     8.12427     3.00056     1.21673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.02916   -25.09048   -25.64541     7.80434    -6.64220     7.10813
  in kB     -12.80716   -17.82323   -18.21742     5.54388    -4.71834     5.04932
  external pressure =      -16.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.39 kB
  Total+kin.     4.714       1.540       0.916       4.317      -5.034      10.342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.97809253 eV

  energy  without entropy=    -1433.99216441  energy(sigma->0) =    -1433.98278316
 
 d Force = 0.6736810E-02[-0.122E+00, 0.135E+00]  d Energy = 0.6882279E-02-0.145E-03
 d Force = 0.8078626E+01[ 0.588E+01, 0.103E+02]  d Ewald  = 0.8078555E+01 0.711E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.978093  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.579405 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5239: real time    0.6287
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4639.22       4576.08

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5759: real time   15.9603


--------------------------------------- Iteration   2945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.1476
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7123: real time    3.7141
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8436: real time    3.9517

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4960148E-01  (-0.5357819E-02)
 number of electron     896.0000096 magnetization 
 augmentation part      199.7294699 magnetization 

  free energy =  -0.143402771225E+04  energy without entropy=  -0.143403389898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0882
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5867: real time    3.5870
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7331: real time    3.7689

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7393190E-02  (-0.8303978E-02)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7333209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.1796  2.0238  2.0238  1.6303  1.6303  1.6159  1.4763  1.2601  1.2601  1.1713
  1.1713  0.8574  0.8574  0.6576  0.6576  0.6637  0.4587  0.4587  0.6038  0.6038
  0.2451  0.2451  0.4725  0.4725  0.2721  0.4786  0.4786  0.3357  0.3357  0.3388
  0.3491  0.4645  0.4488  0.4288  0.4288  0.3905

  free energy =  -0.143403510544E+04  energy without entropy=  -0.143404200537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0977
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4467: real time    3.4470
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0671: real time    0.0672
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6080: real time    3.6480

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2453303E-03  (-0.5674313E-03)
 number of electron     896.0000096 magnetization 
 augmentation part      199.7311329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  2.2198  2.0537  2.0537  1.8717  1.6966  1.6966  1.3813  1.2726  1.2726  1.1783
  1.1783  0.8126  0.8126  0.7397  0.7397  0.5593  0.5593  0.4616  0.4616  0.6616
  0.6033  0.6033  0.2446  0.2446  0.4188  0.4188  0.2880  0.3277  0.3277  0.4996
  0.4517  0.4517  0.3364  0.3954  0.3954  0.4246  0.4014

  free energy =  -0.143403535077E+04  energy without entropy=  -0.143404191097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2945(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0746
    SETDIJ:  cpu time    0.0303: real time    0.0304
     EDDAV:  cpu time    2.3459: real time    2.3462
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4271: real time    2.4534

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2674029E-04  (-0.8103213E-04)
 number of electron     896.0000096 magnetization 
 augmentation part      199.7311329 magnetization 

  free energy =  -0.143403537751E+04  energy without entropy=  -0.143404232231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5681: real time    0.5684
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.47395-17175.26211-17129.45251  -148.98581  -469.36574  -208.28716
  Hartree  2691.03979  2588.67303  2606.33824  -127.23768  -392.01465  -182.88856
  E(xc)   -3991.78645 -3990.97822 -3989.41309    -2.24866     0.65210     3.29421
  Local    2050.65324  2288.73676  2232.03495   278.58281   850.60400   393.59325
  n-local -2674.37187 -2674.37187 -2674.37187     0.00000     0.00000     0.00000
  augment  1408.77853  1408.77853  1408.77853     0.00000     0.00000     0.00000
  Kinetic 10503.97514 10504.58045 10495.87019     7.29536     3.09017     1.24541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.81705   -25.47491   -25.84704     7.40600    -7.03412     6.95715
  in kB     -12.65649   -18.09631   -18.36066     5.26091    -4.99675     4.94207
  external pressure =      -16.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.31 kB
  Total+kin.     4.715       1.254       0.968       3.958      -5.091      10.151


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.03537751 eV

  energy  without entropy=    -1434.04232231  energy(sigma->0) =    -1434.03769245
 
 d Force = 0.5713794E-01[-0.694E-01, 0.184E+00]  d Energy = 0.5728498E-01-0.147E-03
 d Force = 0.9370960E+01[ 0.719E+01, 0.116E+02]  d Ewald  = 0.9370946E+01 0.138E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1514


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.035378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.636690 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5299: real time    0.6807
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4640.06       4574.25

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   15.5643: real time   16.0822


--------------------------------------- Iteration   2946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1023
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7707: real time    3.7711
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8995: real time    3.9638

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1065014E+00  (-0.6269211E-02)
 number of electron     895.9999877 magnetization 
 augmentation part      199.7392618 magnetization 

  free energy =  -0.143414185216E+04  energy without entropy=  -0.143414072036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5773: real time    3.5777
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7182: real time    3.7444

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8058048E-02  (-0.9029527E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7359798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.2751  2.0228  2.0228  1.9153  1.7199  1.7199  1.4249  1.2189  1.2189  1.2529
  1.2529  0.9261  0.7180  0.7180  0.6820  0.6820  0.7020  0.7020  0.4491  0.4491
  0.6143  0.6143  0.5319  0.5319  0.2596  0.2596  0.5428  0.5428  0.2819  0.2867
  0.3218  0.3218  0.4489  0.4489  0.3959  0.3959  0.4270  0.3805  0.4002

  free energy =  -0.143414991021E+04  energy without entropy=  -0.143414851189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0733
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4877: real time    3.4881
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0605
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6288: real time    3.6580

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3936699E-03  (-0.6058214E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7360170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8323
  2.3432  2.0740  1.8626  1.8626  1.6632  1.5483  1.5483  1.1692  1.1692  1.1196
  0.9283  0.9283  0.8050  0.8050  0.6969  0.6514  0.6514  0.4789  0.4789  0.5046
  0.5046  0.2723  0.2723  0.2691  0.2691  0.5172  0.5172  0.3946  0.3946  0.4683
  0.4683  0.3582  0.3582  0.3894  0.3894

  free energy =  -0.143415030388E+04  energy without entropy=  -0.143414908298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2946(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0809
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    2.3745: real time    2.3748
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4547: real time    2.4837

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.7302733E-05  (-0.8299505E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.7360170 magnetization 

  free energy =  -0.143415031118E+04  energy without entropy=  -0.143414886526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1976: real time    0.1977
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.40977-17186.71049-17102.75534  -150.26828  -474.67479  -219.92450
  Hartree  2670.41876  2577.40600  2627.09789  -129.78905  -393.97585  -190.38593
  E(xc)   -3991.78058 -3991.08685 -3989.31406    -2.29650     0.71889     3.33192
  Local    2097.55865  2311.42361  2184.32579   282.99031   857.26872   412.40271
  n-local -2674.37718 -2674.37718 -2674.37718     0.00000     0.00000     0.00000
  augment  1408.79875  1408.79875  1408.79875     0.00000     0.00000     0.00000
  Kinetic 10503.56810 10504.27714 10495.68977     6.40561     3.25231     1.32677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.85475   -25.90050   -26.16586     7.04209    -7.41071     6.75096
  in kB     -12.68327   -18.39863   -18.58714     5.00240    -5.26426     4.79560
  external pressure =      -16.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.14 kB
  Total+kin.     4.543       0.942       0.935       3.602      -5.149       9.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.15031118 eV

  energy  without entropy=    -1434.14886526  energy(sigma->0) =    -1434.14982921
 
 d Force = 0.1150435E+00[-0.996E-02, 0.240E+00]  d Energy = 0.1149337E+00 0.110E-03
 d Force = 0.1068678E+02[ 0.852E+01, 0.129E+02]  d Ewald  = 0.1068684E+02-0.570E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.150311  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.751624 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5265: real time    0.5879
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4636.12       4578.75

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.6403: real time   16.0032


--------------------------------------- Iteration   2947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1135
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7376: real time    3.7380
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8638: real time    3.9407

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1691735E+00  (-0.6294902E-02)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7398331 magnetization 

  free energy =  -0.143431947742E+04  energy without entropy=  -0.143430905375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0786
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6214: real time    3.6217
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7671: real time    3.7946

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7995681E-02  (-0.8832485E-02)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7379432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8343
  2.0761  2.0761  2.0855  1.7452  1.7452  1.5457  1.5457  1.3648  1.3648  1.1382
  1.1382  0.8724  0.8724  0.8615  0.6372  0.6372  0.7306  0.6647  0.6647  0.4763
  0.4763  0.2735  0.2735  0.2754  0.3446  0.3446  0.4855  0.4855  0.3321  0.3321
  0.4821  0.4821  0.3591  0.3982  0.4077  0.4444  0.4283

  free energy =  -0.143432747310E+04  energy without entropy=  -0.143431699643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0722
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4227: real time    3.4230
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5518: real time    3.5888

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3511697E-03  (-0.5443172E-03)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7395741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8355
  2.0751  2.0751  2.0728  1.7583  1.7583  1.5529  1.5529  1.4273  1.4273  1.1451
  1.1451  0.9311  0.9311  0.8335  0.6631  0.6631  0.6768  0.6768  0.7197  0.4543
  0.4543  0.5767  0.5767  0.2620  0.2620  0.3428  0.3428  0.3070  0.3070  0.4318
  0.4318  0.3475  0.4647  0.4647  0.3975  0.3975  0.4205  0.4205

  free energy =  -0.143432782427E+04  energy without entropy=  -0.143431787007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2947(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3006: real time    2.3009
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3738: real time    2.3969

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1838195E-04  (-0.6758506E-04)
 number of electron     895.9999641 magnetization 
 augmentation part      199.7395741 magnetization 

  free energy =  -0.143432784265E+04  energy without entropy=  -0.143431782656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.2002: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.97771-17197.63136-17077.24953  -150.77663  -480.02108  -230.76508
  Hartree  2649.35212  2566.52959  2647.29697  -131.60821  -395.88505  -197.30286
  E(xc)   -3991.72920 -3991.16959 -3989.20604    -2.32750     0.79953     3.34357
  Local    2145.39193  2333.22054  2138.29529   285.96144   863.93917   429.73124
  n-local -2674.36472 -2674.36472 -2674.36472     0.00000     0.00000     0.00000
  augment  1408.86187  1408.86187  1408.86187     0.00000     0.00000     0.00000
  Kinetic 10503.05014 10503.96316 10495.45464     5.46170     3.43812     1.46821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.04706   -26.22198   -26.54299     6.71080    -7.72930     6.47507
  in kB     -12.81988   -18.62700   -18.85503     4.76707    -5.49057     4.59962
  external pressure =      -16.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.94 kB
  Total+kin.     4.269       0.707       0.856       3.245      -5.187       9.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.32784265 eV

  energy  without entropy=    -1434.31782656  energy(sigma->0) =    -1434.32450396
 
 d Force = 0.1778382E+00[ 0.535E-01, 0.302E+00]  d Energy = 0.1775315E+00 0.307E-03
 d Force = 0.1198287E+02[ 0.982E+01, 0.141E+02]  d Ewald  = 0.1198301E+02-0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1395


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.327843  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.929155 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5327: real time    0.6519
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4638.52       4581.70

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5178: real time   15.9442


--------------------------------------- Iteration   2948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0924
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7368: real time    3.7373
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8660: real time    3.9198

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2330721E+00  (-0.6566602E-02)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7432805 magnetization 

  free energy =  -0.143456089632E+04  energy without entropy=  -0.143454214703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6033: real time    3.6036
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7337: real time    3.7669

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8642061E-02  (-0.9366681E-02)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7391607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8487
  2.1697  2.1697  1.8188  1.8188  1.5729  1.5729  1.5501  1.5501  0.9823  0.9823
  1.0591  1.0591  0.7194  0.7194  0.8402  0.8191  0.8191  0.6270  0.6270  0.4631
  0.4631  0.4720  0.4720  0.4365  0.4365  0.3352  0.3352  0.2872  0.2872  0.4401
  0.3278  0.3584  0.3584  0.3782  0.3782

  free energy =  -0.143456953838E+04  energy without entropy=  -0.143455086496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0841
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5900: real time    3.5903
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7351: real time    3.7686

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4253130E-03  (-0.6539321E-03)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7380787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8507
  2.2889  2.1239  1.9316  1.9316  1.7149  1.6174  1.6174  1.2880  1.0149  1.0149
  1.1165  1.1165  0.7352  0.7352  0.8282  0.7734  0.7734  0.6537  0.6537  0.4792
  0.4792  0.4734  0.4734  0.3970  0.3970  0.4339  0.4339  0.2929  0.2929  0.4294
  0.3466  0.3466  0.3356  0.3356  0.3797  0.3705

  free energy =  -0.143456996370E+04  energy without entropy=  -0.143455140327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2948(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0708
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.6081: real time    2.6084
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    2.7377: real time    2.7736

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) : 0.1372701E-04  (-0.1057832E-03)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7392808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8421
  2.2700  2.1246  1.9646  1.9646  1.7115  1.6274  1.6274  1.3018  1.0186  1.0186
  1.0572  1.0572  0.7623  0.7623  0.8328  0.6882  0.6882  0.7011  0.7011  0.6502
  0.4696  0.4696  0.4837  0.4837  0.2834  0.2834  0.2778  0.3011  0.3705  0.3705
  0.4307  0.4307  0.4490  0.3737  0.3737  0.3880  0.3880

  free energy =  -0.143456994997E+04  energy without entropy=  -0.143455130050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2948(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    1.9484: real time    1.9487
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.0173: real time    2.0406

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.4737049E-05  (-0.1998026E-04)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7392808 magnetization 

  free energy =  -0.143456995471E+04  energy without entropy=  -0.143455135126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0725: real time    0.0725
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5607: real time    0.5641
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0393: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.04374-17207.91251-17053.11365  -150.51884  -485.20189  -240.78598
  Hartree  2628.24147  2555.80717  2665.63964  -133.32752  -397.40956  -203.43995
  E(xc)   -3991.63026 -3991.23333 -3989.09533    -2.34757     0.88139     3.33368
  Local    2193.46615  2354.07129  2095.29931   288.15605   870.05734   445.33581
  n-local -2674.28145 -2674.28145 -2674.28145     0.00000     0.00000     0.00000
  augment  1408.95293  1408.95293  1408.95293     0.00000     0.00000     0.00000
  Kinetic 10502.30665 10503.60921 10495.13764     4.52175     3.63198     1.67139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.61974   -26.61817   -27.09238     6.48386    -8.04074     6.11495
  in kB     -13.22669   -18.90843   -19.24530     4.60586    -5.71181     4.34381
  external pressure =      -17.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.60 kB
  Total+kin.     3.736       0.419       0.644       2.936      -5.248       9.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.56995471 eV

  energy  without entropy=    -1434.55135126  energy(sigma->0) =    -1434.56375356
 
 d Force = 0.2422829E+00[ 0.118E+00, 0.367E+00]  d Energy = 0.2421121E+00 0.171E-03
 d Force = 0.1321111E+02[ 0.110E+02, 0.154E+02]  d Ewald  = 0.1321137E+02-0.267E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1440


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.569955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.171267 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5366: real time    1.0179
    FEWALD:  cpu time    0.0084: real time    0.0101

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4639.50       4580.16

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   18.0578: real time   18.8375


--------------------------------------- Iteration   2949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0858
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7395: real time    3.7398
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.9155

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2958222E+00  (-0.6717336E-02)
 number of electron     895.9999470 magnetization 
 augmentation part      199.7400424 magnetization 

  free energy =  -0.143486577212E+04  energy without entropy=  -0.143483955485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.1059
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6404: real time    3.6408
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7827: real time    3.8417

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9140418E-02  (-0.1001126E-01)
 number of electron     895.9999470 magnetization 
 augmentation part      199.7362742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8438
  2.3693  1.9848  1.9848  1.9822  1.8290  1.5923  1.5923  1.3417  1.1540  1.1540
  1.0858  1.0858  0.9323  0.9323  0.7222  0.7222  0.7706  0.7706  0.7600  0.5762
  0.5762  0.4681  0.4681  0.2511  0.5032  0.3283  0.3283  0.4213  0.4213  0.3195
  0.3195  0.3846  0.3846  0.3363  0.4338  0.4338  0.4046  0.4046  0.3780

  free energy =  -0.143487491254E+04  energy without entropy=  -0.143484863147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3879: real time    3.3883
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5305: real time    3.5514

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3899787E-03  (-0.6307205E-03)
 number of electron     895.9999470 magnetization 
 augmentation part      199.7376461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8365
  2.1929  2.0662  2.0662  1.8594  1.7098  1.3627  1.3627  1.2375  1.1913  1.1913
  1.0051  1.0051  0.8575  0.8575  0.6745  0.6745  0.6609  0.5539  0.5539  0.5088
  0.5088  0.2596  0.3296  0.3296  0.4827  0.3849  0.3849  0.4304  0.4304  0.2876
  0.4208  0.3525  0.3525  0.3657  0.3657

  free energy =  -0.143487530252E+04  energy without entropy=  -0.143484918250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2949(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0800
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3722: real time    2.3725
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4510: real time    2.4806

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2476361E-04  (-0.8563531E-04)
 number of electron     895.9999470 magnetization 
 augmentation part      199.7376461 magnetization 

  free energy =  -0.143487532729E+04  energy without entropy=  -0.143484906308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.43569-17217.44227-17030.51387  -149.51424  -490.00762  -249.98211
  Hartree  2607.12214  2545.59863  2682.71075  -134.33936  -398.57603  -208.79111
  E(xc)   -3991.49580 -3991.28052 -3988.98619    -2.35399     0.96890     3.30574
  Local    2241.58026  2373.60254  2054.96399   288.96259   875.56346   459.21874
  n-local -2674.06465 -2674.06465 -2674.06465     0.00000     0.00000     0.00000
  augment  1409.05076  1409.05076  1409.05076     0.00000     0.00000     0.00000
  Kinetic 10501.36260 10503.18933 10494.69435     3.62384     3.81127     1.91645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.51188   -26.97766   -27.77633     6.37885    -8.24003     5.66771
  in kB     -13.86042   -19.16381   -19.73115     4.53127    -5.85337     4.02610
  external pressure =      -17.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.16 kB
  Total+kin.     2.992       0.156       0.322       2.687      -5.264       8.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.87532729 eV

  energy  without entropy=    -1434.84906308  energy(sigma->0) =    -1434.86657255
 
 d Force = 0.3053665E+00[ 0.180E+00, 0.431E+00]  d Energy = 0.3053726E+00-0.606E-05
 d Force = 0.1432209E+02[ 0.121E+02, 0.165E+02]  d Ewald  = 0.1432249E+02-0.401E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1387


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.875327  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.476640 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    1.5176
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4639.08       4577.91

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.5846: real time   16.9554


--------------------------------------- Iteration   2950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1324
    SETDIJ:  cpu time    0.0262: real time    0.0268
     EDDAV:  cpu time    3.8563: real time    3.8566
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9877: real time    4.0808

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3524131E+00  (-0.6953113E-02)
 number of electron     895.9999565 magnetization 
 augmentation part      199.7346325 magnetization 

  free energy =  -0.143522771560E+04  energy without entropy=  -0.143519493703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0755
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6183: real time    3.6186
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7564: real time    3.7878

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1003681E-01  (-0.1077786E-01)
 number of electron     895.9999565 magnetization 
 augmentation part      199.7282392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8394
  2.2072  2.0761  2.0761  1.7472  1.6269  1.6269  1.3784  1.3784  1.3970  1.0479
  1.0479  1.0891  0.9055  0.8350  0.8350  0.6860  0.6860  0.6536  0.6536  0.4860
  0.4860  0.2700  0.2700  0.4182  0.4182  0.5124  0.3136  0.3136  0.4616  0.4616
  0.3687  0.3687  0.3883  0.3883  0.3696  0.4063  0.4022

  free energy =  -0.143523775241E+04  energy without entropy=  -0.143520513456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0751
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5160: real time    3.5163
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6478: real time    3.6867

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3625625E-03  (-0.6095393E-03)
 number of electron     895.9999565 magnetization 
 augmentation part      199.7306380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8399
  2.0875  2.0875  2.1231  1.7513  1.7203  1.7203  1.4331  1.4331  1.3888  1.0908
  1.0908  0.9997  0.9420  0.7494  0.7494  0.7975  0.7975  0.6645  0.6645  0.4918
  0.4918  0.4945  0.4945  0.3177  0.3177  0.4981  0.4117  0.4117  0.2849  0.2849
  0.4446  0.4446  0.3796  0.3796  0.3268  0.4055  0.3722  0.3722

  free energy =  -0.143523811497E+04  energy without entropy=  -0.143520566322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2950(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0704
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2592: real time    2.2594
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3242: real time    2.3583

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.9561074E-05  (-0.6669196E-04)
 number of electron     895.9999565 magnetization 
 augmentation part      199.7306380 magnetization 

  free energy =  -0.143523812453E+04  energy without entropy=  -0.143520570853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.93996-17226.11802-17009.59529  -147.79300  -494.23579  -258.36169
  Hartree  2585.87199  2535.69139  2698.69510  -135.11193  -399.39592  -213.23805
  E(xc)   -3991.31794 -3991.30255 -3988.86884    -2.35177     1.05126     3.26059
  Local    2289.63733  2391.87446  2017.24317   288.89644   880.23647   471.24625
  n-local -2673.74573 -2673.74573 -2673.74573     0.00000     0.00000     0.00000
  augment  1409.16351  1409.16351  1409.16351     0.00000     0.00000     0.00000
  Kinetic 10500.27238 10502.77478 10494.18381     2.80825     3.97874     2.21882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.68990   -27.29363   -28.55574     6.44799    -8.36524     5.12593
  in kB     -14.69724   -19.38825   -20.28481     4.58039    -5.94231     3.64125
  external pressure =      -18.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.63 kB
  Total+kin.     2.062      -0.077      -0.087       2.538      -5.269       8.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23812453 eV

  energy  without entropy=    -1435.20570853  energy(sigma->0) =    -1435.22731920
 
 d Force = 0.3630260E+00[ 0.236E+00, 0.490E+00]  d Energy = 0.3627972E+00 0.229E-03
 d Force = 0.1526078E+02[ 0.131E+02, 0.175E+02]  d Ewald  = 0.1526135E+02-0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.238125  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.839437 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5367: real time    0.7305
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4641.19       4576.36

    ORTHCH:  cpu time    0.2617: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6775: real time   16.1900


--------------------------------------- Iteration   2951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1321
    SETDIJ:  cpu time    0.0249: real time    0.0257
     EDDAV:  cpu time    3.8824: real time    3.8828
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    4.0103: real time    4.1054

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4012068E+00  (-0.6186422E-02)
 number of electron     895.9999750 magnetization 
 augmentation part      199.7266747 magnetization 

  free energy =  -0.143563932178E+04  energy without entropy=  -0.143560243481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0749
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.5900: real time    3.5903
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7330: real time    3.7590

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8804240E-02  (-0.9502579E-02)
 number of electron     895.9999750 magnetization 
 augmentation part      199.7237849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8365
  2.0903  2.0389  2.0389  1.6812  1.5189  1.5189  1.3252  1.3252  1.1874  1.1874
  1.0331  1.0331  0.8301  0.8301  0.7229  0.7229  0.5755  0.5755  0.6253  0.6253
  0.4509  0.4509  0.3079  0.3079  0.5130  0.4364  0.4364  0.4812  0.2827  0.2989
  0.3182  0.3561  0.3841  0.3841  0.3829

  free energy =  -0.143564812602E+04  energy without entropy=  -0.143561140112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0702
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6029: real time    3.6032
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7328: real time    3.7672

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.4245350E-03  (-0.5877477E-03)
 number of electron     895.9999750 magnetization 
 augmentation part      199.7230032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8354
  2.0891  2.0891  2.0868  1.7550  1.4813  1.4813  1.4055  1.4055  1.1733  1.1733
  1.0461  1.0461  0.8499  0.8499  0.7165  0.7165  0.6085  0.6085  0.6544  0.6544
  0.4543  0.4543  0.4318  0.4318  0.4814  0.4473  0.4473  0.2811  0.2811  0.3354
  0.3354  0.3501  0.3501  0.3392  0.3808  0.3808

  free energy =  -0.143564855055E+04  energy without entropy=  -0.143561161888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2951(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0797
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2591: real time    2.2595
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3375: real time    2.3663

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.6272719E-05  (-0.7328033E-04)
 number of electron     895.9999750 magnetization 
 augmentation part      199.7230032 magnetization 

  free energy =  -0.143564855683E+04  energy without entropy=  -0.143561162753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.30518-17233.84993-16990.47513  -145.40179  -497.69710  -265.94334
  Hartree  2565.04780  2526.50887  2712.87126  -135.45767  -399.90224  -217.02332
  E(xc)   -3991.09887 -3991.29878 -3988.74340    -2.34357     1.12935     3.20028
  Local    2336.86130  2408.41724  1983.04909   287.78918   883.97649   481.70754
  n-local -2673.32419 -2673.32419 -2673.32419     0.00000     0.00000     0.00000
  augment  1409.31494  1409.31494  1409.31494     0.00000     0.00000     0.00000
  Kinetic 10498.98097 10502.31114 10493.57843     2.09146     4.08144     2.54698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.15471   -27.55220   -29.36049     6.67760    -8.41205     4.48815
  in kB     -15.73778   -19.57193   -20.85646     4.74349    -5.97557     3.18819
  external pressure =      -18.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      0.05 kB
  Total+kin.     0.949      -0.274      -0.535       2.481      -5.261       7.591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64855683 eV

  energy  without entropy=    -1435.61162753  energy(sigma->0) =    -1435.63624706
 
 d Force = 0.4106750E+00[ 0.280E+00, 0.541E+00]  d Energy = 0.4104323E+00 0.243E-03
 d Force = 0.1597629E+02[ 0.137E+02, 0.182E+02]  d Ewald  = 0.1597700E+02-0.716E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.648557  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.249869 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5250: real time    0.5871
    FEWALD:  cpu time    0.0091: real time    0.0093

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4644.00       4575.80

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.7418: real time   16.0907


--------------------------------------- Iteration   2952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1128
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7987: real time    3.7990
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9268: real time    4.0031

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4365436E+00  (-0.5343853E-02)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7189279 magnetization 

  free energy =  -0.143608509411E+04  energy without entropy=  -0.143604552207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0902
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5854: real time    3.5856
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7413: real time    3.7704

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8308419E-02  (-0.8956239E-02)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7107643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8319
  2.0997  2.0997  2.0658  1.8882  1.4479  1.4479  1.3976  1.3976  1.2928  1.2928
  1.1247  1.1247  0.7243  0.7243  0.7674  0.7674  0.7031  0.7031  0.6103  0.6103
  0.6184  0.6184  0.4369  0.4369  0.2802  0.2802  0.2696  0.3035  0.4714  0.4372
  0.4372  0.4141  0.4141  0.4172  0.3499  0.3942  0.3718  0.3718

  free energy =  -0.143609340253E+04  energy without entropy=  -0.143605365099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4246: real time    3.4249
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5599: real time    3.5826

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3689561E-03  (-0.5122813E-03)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7124263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8325
  2.1071  2.1071  2.0692  1.9388  1.4659  1.4619  1.4619  1.3389  1.3389  1.2592
  1.2592  0.9330  0.9330  0.9568  0.7628  0.7628  0.6774  0.6774  0.6533  0.6533
  0.5843  0.5843  0.4391  0.4391  0.2723  0.2723  0.3061  0.3061  0.3727  0.3727
  0.4444  0.4444  0.3978  0.3978  0.3371  0.4663  0.4154  0.4154  0.3811

  free energy =  -0.143609377148E+04  energy without entropy=  -0.143605401272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2952(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0813
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3205: real time    2.3207
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3989: real time    2.4302

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2662871E-04  (-0.6532870E-04)
 number of electron     895.9999937 magnetization 
 augmentation part      199.7124263 magnetization 

  free energy =  -0.143609379811E+04  energy without entropy=  -0.143605400860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.24972-17240.56768-16973.23946  -142.40660  -500.22463  -272.75286
  Hartree  2544.98934  2518.00336  2725.43915  -135.58244  -399.41824  -219.98929
  E(xc)   -3990.85127 -3991.28292 -3988.61471    -2.33111     1.19940     3.12844
  Local    2382.69319  2423.24932  1952.27814   285.87896   885.93890   490.52190
  n-local -2672.79201 -2672.79201 -2672.79201     0.00000     0.00000     0.00000
  augment  1409.48189  1409.48189  1409.48189     0.00000     0.00000     0.00000
  Kinetic 10497.50652 10501.85752 10492.88409     1.48658     4.10752     2.87954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.85354   -27.68199   -30.19439     7.04540    -8.39704     3.78773
  in kB     -16.94456   -19.66413   -21.44883     5.00476    -5.96491     2.69065
  external pressure =      -19.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -0.57 kB
  Total+kin.    -0.309      -0.385      -1.029       2.506      -5.254       6.936


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09379811 eV

  energy  without entropy=    -1436.05400860  energy(sigma->0) =    -1436.08053494
 
 d Force = 0.4451188E+00[ 0.311E+00, 0.580E+00]  d Energy = 0.4452413E+00-0.122E-03
 d Force = 0.1642600E+02[ 0.142E+02, 0.187E+02]  d Ewald  = 0.1642681E+02-0.808E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.093798  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.695111 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5598: real time    0.6161
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4642.73       4577.06

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.987
     LOOP+:  cpu time   15.5917: real time   15.8811


--------------------------------------- Iteration   2953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1083
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7974: real time    3.7978
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9250: real time    3.9958

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4569247E+00  (-0.4200102E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.7058435 magnetization 

  free energy =  -0.143655069619E+04  energy without entropy=  -0.143650927670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5917: real time    3.5920
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7316: real time    3.7559

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7423795E-02  (-0.8141672E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.6965241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8385
  2.3129  2.1502  2.1502  1.8430  1.8430  1.3765  1.3765  1.2158  1.2158  0.9492
  0.9492  0.8434  0.8434  0.7544  0.7544  0.6837  0.6837  0.7875  0.7875  0.4514
  0.4514  0.4827  0.4827  0.2566  0.2814  0.2814  0.4165  0.4165  0.3958  0.3958
  0.3596  0.3596  0.3551  0.4345  0.4345  0.4092

  free energy =  -0.143655811998E+04  energy without entropy=  -0.143651697050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4133: real time    3.4137
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5467: real time    3.5717

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2818113E-03  (-0.4921793E-03)
 number of electron     896.0000069 magnetization 
 augmentation part      199.6988762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8460
  2.3846  2.2501  2.0389  2.0389  1.6647  1.5880  1.5880  1.1776  1.1776  0.8611
  0.8611  0.9829  0.9829  0.6952  0.6952  0.7923  0.7923  0.8335  0.7649  0.4170
  0.4170  0.5373  0.4890  0.4890  0.2744  0.2744  0.2645  0.4186  0.4186  0.3880
  0.3880  0.4347  0.4347  0.3837  0.3837  0.3526  0.3668

  free energy =  -0.143655840180E+04  energy without entropy=  -0.143651706509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2953(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2617: real time    2.2619
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3355: real time    2.3593

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1795039E-04  (-0.6428409E-04)
 number of electron     896.0000069 magnetization 
 augmentation part      199.6988762 magnetization 

  free energy =  -0.143655841975E+04  energy without entropy=  -0.143651714073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.47017-17246.22570-16957.94489  -138.89341  -501.68042  -278.81978
  Hartree  2524.99417  2510.54962  2736.50874  -135.33355  -398.64531  -222.29004
  E(xc)   -3990.58829 -3991.25457 -3988.49302    -2.31050     1.25878     3.04729
  Local    2427.55936  2435.87534  1924.85018   283.08236   886.72836   497.93368
  n-local -2672.16969 -2672.16969 -2672.16969     0.00000     0.00000     0.00000
  augment  1409.63207  1409.63207  1409.63207     0.00000     0.00000     0.00000
  Kinetic 10495.90569 10501.43497 10492.17094     1.00387     4.05523     3.19073
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.76834   -27.78943   -31.07715     7.54876    -8.28336     3.06188
  in kB     -18.30475   -19.74045   -22.07591     5.36232    -5.88415     2.17503
  external pressure =      -20.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -1.26 kB
  Total+kin.    -1.698      -0.488      -1.582       2.616      -5.220       6.260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.55841975 eV

  energy  without entropy=    -1436.51714073  energy(sigma->0) =    -1436.54466007
 
 d Force = 0.4644654E+00[ 0.326E+00, 0.603E+00]  d Energy = 0.4646216E+00-0.156E-03
 d Force = 0.1658295E+02[ 0.143E+02, 0.189E+02]  d Ewald  = 0.1658380E+02-0.852E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1209


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.558420  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.159732 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5242: real time    0.6378
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4647.23       4575.66

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time   15.4775: real time   15.8463


--------------------------------------- Iteration   2954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7661: real time    3.7664
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8935: real time    3.9190

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4597069E+00  (-0.3838891E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.6914821 magnetization 

  free energy =  -0.143701810868E+04  energy without entropy=  -0.143697630104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0653
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5785: real time    3.5788
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7170: real time    3.7402

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7102141E-02  (-0.7854520E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.6850509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8441
  2.3210  2.3210  2.0358  2.0358  1.7714  1.7714  1.3728  1.3728  1.1696  1.1696
  0.9392  0.9392  0.8985  0.8985  0.6886  0.6886  0.7988  0.7988  0.7084  0.7084
  0.4576  0.4576  0.5264  0.5264  0.4141  0.4141  0.2582  0.3532  0.3532  0.2940
  0.2940  0.4181  0.4181  0.4362  0.4362  0.3923  0.3543  0.3543  0.3524

  free energy =  -0.143702521082E+04  energy without entropy=  -0.143698325708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0644
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4082: real time    3.4087
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5376: real time    3.5673

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2541926E-03  (-0.4575675E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.6846550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8490
  2.3507  2.1776  2.0792  2.0792  1.7115  1.4476  1.3868  1.3868  1.1395  1.1395
  0.9560  0.9560  0.9377  0.7113  0.7113  0.7483  0.6415  0.4668  0.4668  0.5127
  0.5127  0.3896  0.3896  0.2763  0.2763  0.2899  0.4619  0.4619  0.3187  0.3735
  0.3735  0.4231  0.4231  0.3684  0.3684

  free energy =  -0.143702546501E+04  energy without entropy=  -0.143698348015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2954(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0817
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2266: real time    2.2268
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2971: real time    2.3361

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9070587E-05  (-0.5157545E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.6846550 magnetization 

  free energy =  -0.143702547408E+04  energy without entropy=  -0.143698343336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.65752-17250.80249-16944.60874  -134.96640  -501.96449  -284.17828
  Hartree  2505.83306  2503.74486  2746.28295  -134.79649  -397.34804  -224.01443
  E(xc)   -3990.32779 -3991.21941 -3988.38144    -2.28079     1.30163     2.95281
  Local    2470.44769  2446.72932  1900.62372   279.57691   885.94183   504.09243
  n-local -2671.53863 -2671.53863 -2671.53863     0.00000     0.00000     0.00000
  augment  1409.76347  1409.76347  1409.76347     0.00000     0.00000     0.00000
  Kinetic 10494.23291 10501.06067 10491.44560     0.63027     3.94319     3.47643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.87828   -27.89367   -32.04454     8.16350    -8.12588     2.32897
  in kB     -19.80356   -19.81450   -22.76310     5.79901    -5.77229     1.65440
  external pressure =      -20.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -2.01 kB
  Total+kin.    -3.205      -0.599      -2.219       2.803      -5.195       5.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02547408 eV

  energy  without entropy=    -1436.98343336  energy(sigma->0) =    -1437.01146051
 
 d Force = 0.4671469E+00[ 0.324E+00, 0.610E+00]  d Energy = 0.4670543E+00 0.926E-04
 d Force = 0.1642736E+02[ 0.141E+02, 0.188E+02]  d Ewald  = 0.1642816E+02-0.802E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.025474  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.626787 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5245: real time    0.6154
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4642.88       4574.53

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time   15.3881: real time   15.7078


--------------------------------------- Iteration   2955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0633
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7813: real time    3.7816
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9093: real time    3.9350

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4447690E+00  (-0.4921718E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6770508 magnetization 

  free energy =  -0.143747023402E+04  energy without entropy=  -0.143742677163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.0918
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6163: real time    3.6166
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7711: real time    3.8030

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7946874E-02  (-0.8665399E-02)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6698509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8453
  2.3894  2.1767  2.0778  2.0778  1.7719  1.4733  1.4733  1.1958  1.1958  1.0945
  1.0945  0.9707  0.9707  0.7462  0.7462  0.6264  0.6264  0.7528  0.7119  0.4819
  0.4819  0.4462  0.4462  0.4682  0.4682  0.4438  0.4438  0.3194  0.3194  0.2622
  0.2832  0.4467  0.3766  0.3766  0.3265  0.3430  0.3716

  free energy =  -0.143747818089E+04  energy without entropy=  -0.143743464451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0724
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.4224: real time    3.4226
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5626: real time    3.5907

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2977702E-03  (-0.4756725E-03)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6703747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8432
  2.4374  2.1949  2.0652  2.0652  1.7536  1.4815  1.4815  1.1727  1.1727  1.1428
  1.1428  0.9766  0.9766  0.7812  0.7812  0.6958  0.6958  0.7469  0.7469  0.4893
  0.4893  0.2623  0.2750  0.3251  0.3251  0.3893  0.3893  0.4629  0.4629  0.4173
  0.4173  0.4640  0.4640  0.4337  0.3810  0.3810  0.3438  0.3587

  free energy =  -0.143747847866E+04  energy without entropy=  -0.143743515250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2955(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0738
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.2403: real time    2.2405
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3096: real time    2.3434

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2095228E-04  (-0.5560552E-04)
 number of electron     896.0000071 magnetization 
 augmentation part      199.6703747 magnetization 

  free energy =  -0.143747849961E+04  energy without entropy=  -0.143743521890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17294.51210-17254.30497-16933.21205  -130.74866  -501.01703  -288.86302
  Hartree  2487.98809  2497.59354  2754.67185  -134.02231  -395.33124  -225.25382
  E(xc)   -3990.07266 -3991.17920 -3988.27335    -2.24205     1.33217     2.85097
  Local    2510.67619  2455.90002  1879.80124   275.46568   883.35407   509.17886
  n-local -2670.94938 -2670.94938 -2670.94938     0.00000     0.00000     0.00000
  augment  1409.89651  1409.89651  1409.89651     0.00000     0.00000     0.00000
  Kinetic 10492.56186 10500.80219 10490.71975     0.35591     3.76783     3.66922
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.04296   -27.87277   -32.97692     8.80857    -7.89420     1.58222
  in kB     -21.34126   -19.79965   -23.42542     6.25724    -5.60771     1.12394
  external pressure =      -21.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -2.74 kB
  Total+kin.    -4.729      -0.631      -2.853       3.016      -5.152       4.878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.47849961 eV

  energy  without entropy=    -1437.43521890  energy(sigma->0) =    -1437.46407271
 
 d Force = 0.4532833E+00[ 0.306E+00, 0.601E+00]  d Energy = 0.4530255E+00 0.258E-03
 d Force = 0.1595932E+02[ 0.136E+02, 0.183E+02]  d Ewald  = 0.1596003E+02-0.708E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.478500  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.079812 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5341: real time    0.6790
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4644.98       4574.81

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time   15.5255: real time   15.8969


--------------------------------------- Iteration   2956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0767
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7748: real time    3.7752
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9047: real time    3.9420

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4141263E+00  (-0.6254909E-02)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6651338 magnetization 

  free energy =  -0.143789260499E+04  energy without entropy=  -0.143784711202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5987: real time    3.5990
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7395: real time    3.7642

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9735787E-02  (-0.1043178E-01)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6583114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8513
  2.3460  2.1813  2.0905  2.0905  1.4795  1.4795  1.4516  1.4516  1.1664  1.1664
  0.8790  0.8790  0.9084  0.7644  0.7644  0.6042  0.6042  0.6566  0.6103  0.4469
  0.4469  0.4337  0.4337  0.4664  0.4664  0.3328  0.3328  0.4323  0.4323  0.3105
  0.3105  0.3368  0.3368  0.3300  0.3726

  free energy =  -0.143790234078E+04  energy without entropy=  -0.143785654455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0730
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4531: real time    3.4534
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5930: real time    3.6201

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4371136E-03  (-0.5753889E-03)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6596802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8514
  2.3392  2.2297  2.0696  2.0696  1.5666  1.5666  1.4121  1.4121  1.4167  0.8915
  0.8915  0.9250  0.9250  0.8453  0.7564  0.7564  0.5972  0.5972  0.6135  0.4597
  0.4597  0.5313  0.4749  0.4749  0.3695  0.3695  0.4223  0.4223  0.4103  0.4103
  0.3017  0.3233  0.3233  0.3405  0.3375  0.3375

  free energy =  -0.143790277789E+04  energy without entropy=  -0.143785707636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2956(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0659
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3011: real time    2.3014
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3745: real time    2.3954

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3587869E-04  (-0.6745710E-04)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6596802 magnetization 

  free energy =  -0.143790281377E+04  energy without entropy=  -0.143785713492E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.75501-17256.76577-16923.70346  -126.37695  -498.81666  -292.90902
  Hartree  2471.39929  2492.56289  2761.66375  -132.98771  -392.75926  -226.01951
  E(xc)   -3989.82244 -3991.12300 -3988.16046    -2.19269     1.34591     2.74062
  Local    2548.19150  2463.05194  1862.43445   270.87363   879.08747   513.31387
  n-local -2670.43176 -2670.43176 -2670.43176     0.00000     0.00000     0.00000
  augment  1410.06901  1410.06901  1410.06901     0.00000     0.00000     0.00000
  Kinetic 10490.97271 10500.69051 10490.01899     0.18668     3.56108     3.75331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.00818   -27.57766   -33.74096     9.50296    -7.58146     0.87927
  in kB     -22.73727   -19.59002   -23.96817     6.75051    -5.38555     0.62460
  external pressure =      -22.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -3.32 kB
  Total+kin.    -6.092      -0.482      -3.385       3.274      -5.080       4.206


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.90281377 eV

  energy  without entropy=    -1437.85713492  energy(sigma->0) =    -1437.88758749
 
 d Force = 0.4246446E+00[ 0.274E+00, 0.575E+00]  d Energy = 0.4243142E+00 0.330E-03
 d Force = 0.1519474E+02[ 0.128E+02, 0.176E+02]  d Ewald  = 0.1519526E+02-0.522E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1318


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.902814  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.504126 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5324: real time    0.6054
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4650.47       4572.98

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time   15.5636: real time   15.8518


--------------------------------------- Iteration   2957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0620
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7476: real time    3.7479
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8753: real time    3.9000

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3735740E+00  (-0.6582256E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6564740 magnetization 

  free energy =  -0.143827635187E+04  energy without entropy=  -0.143822696308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0783
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.5710: real time    3.5713
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7004: real time    3.7452

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9608924E-02  (-0.1036789E-01)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6461680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8501
  2.3608  2.1422  2.1422  2.0880  1.6863  1.6863  1.4232  1.4232  1.2777  1.0405
  1.0405  0.9300  0.9300  0.9078  0.7770  0.7770  0.6130  0.6130  0.6410  0.4538
  0.4538  0.5844  0.5612  0.4314  0.4314  0.4918  0.4918  0.3450  0.3450  0.2867
  0.3150  0.3150  0.4200  0.4200  0.3541  0.3541  0.3633  0.3859

  free energy =  -0.143828596080E+04  energy without entropy=  -0.143823708756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0722
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4618: real time    3.4621
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5988: real time    3.6296

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4377532E-03  (-0.5886762E-03)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6476132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8463
  2.3682  2.1640  2.1640  2.0959  1.8001  1.6335  1.4360  1.4360  1.2914  1.0681
  1.0681  0.9397  0.9397  0.8930  0.7012  0.7012  0.6134  0.6134  0.6801  0.6801
  0.4444  0.4444  0.5695  0.5695  0.4177  0.4177  0.2847  0.2847  0.4922  0.4922
  0.3552  0.3552  0.4079  0.4079  0.3307  0.3307  0.3497  0.3655  0.3968

  free energy =  -0.143828639855E+04  energy without entropy=  -0.143823705590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2957(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0735
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2826: real time    2.2829
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3553: real time    2.3846

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4097589E-04  (-0.6372800E-04)
 number of electron     895.9999874 magnetization 
 augmentation part      199.6476132 magnetization 

  free energy =  -0.143828643953E+04  energy without entropy=  -0.143823730878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5685: real time    0.5687
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.14301-17258.23848-16916.00257  -121.99641  -495.38082  -296.35053
  Hartree  2455.57168  2488.97781  2767.20370  -132.09584  -389.70408  -226.28546
  E(xc)   -3989.61431 -3991.07896 -3988.07328    -2.12945     1.34103     2.61890
  Local    2583.17264  2467.75667  1848.39521   266.30488   873.18383   516.52151
  n-local -2670.01466 -2670.01466 -2670.01466     0.00000     0.00000     0.00000
  augment  1410.18864  1410.18864  1410.18864     0.00000     0.00000     0.00000
  Kinetic 10489.50203 10500.71671 10489.35728     0.12116     3.34956     3.72104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.96847   -27.32374   -34.57717    10.20434    -7.21047     0.22545
  in kB     -24.12978   -19.40965   -24.56218     7.24874    -5.12202     0.16015
  external pressure =      -22.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.93 kB
  Total+kin.    -7.432      -0.376      -3.984       3.554      -4.988       3.562


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.28643953 eV

  energy  without entropy=    -1438.23730878  energy(sigma->0) =    -1438.27006261
 
 d Force = 0.3837043E+00[ 0.231E+00, 0.537E+00]  d Energy = 0.3836258E+00 0.785E-04
 d Force = 0.1415925E+02[ 0.117E+02, 0.166E+02]  d Ewald  = 0.1415958E+02-0.331E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1230


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.286440  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.887752 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5305: real time    0.6109
    FEWALD:  cpu time    0.0085: real time    0.0088

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4650.33       4574.25

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.4919: real time   15.7980


--------------------------------------- Iteration   2958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0637
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7531: real time    3.7534
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8791: real time    3.9058

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3264582E+00  (-0.4969365E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.6415542 magnetization 

  free energy =  -0.143861285670E+04  energy without entropy=  -0.143856025194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5425: real time    3.5428
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6725: real time    3.7009

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.7494336E-02  (-0.8176411E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6371028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8460
  2.2958  2.1543  2.1543  1.9998  1.5040  1.4530  1.4530  1.2671  1.1802  1.1802
  0.9379  0.9379  0.7279  0.7279  0.8179  0.8179  0.7452  0.6278  0.6278  0.4372
  0.4372  0.5854  0.4048  0.4048  0.2943  0.2943  0.4653  0.4491  0.4491  0.4127
  0.4127  0.3700  0.3700  0.3473  0.3562  0.3562

  free energy =  -0.143862035104E+04  energy without entropy=  -0.143856784658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0660
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.5715: real time    3.5718
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7038: real time    3.7337

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3008169E-03  (-0.4767417E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.6369341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8468
  2.2941  2.1822  2.1822  1.9737  1.5417  1.5417  1.4599  1.3153  1.2327  1.2327
  0.8679  0.8679  0.7414  0.7414  0.8116  0.8116  0.7518  0.7518  0.5768  0.5768
  0.6468  0.4358  0.4358  0.4677  0.4677  0.3544  0.3544  0.2922  0.2922  0.4275
  0.4275  0.3455  0.3455  0.3754  0.3754  0.4170  0.4170

  free energy =  -0.143862065186E+04  energy without entropy=  -0.143856772832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2958(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0659
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1783: real time    2.1785
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2483: real time    2.2743

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2582141E-04  (-0.5224859E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.6369341 magnetization 

  free energy =  -0.143862067768E+04  energy without entropy=  -0.143856792129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5628: real time    0.5629
    STRESS:  cpu time    0.2064: real time    0.2064
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.47677-17258.79305-16910.00266  -117.75634  -490.76319  -299.21911
  Hartree  2441.36500  2486.01222  2771.78662  -130.87828  -386.11785  -226.34188
  E(xc)   -3989.45068 -3991.04333 -3988.00858    -2.05039     1.32023     2.49050
  Local    2614.61379  2471.01793  1837.17101   261.34850   865.61805   519.19353
  n-local -2669.74793 -2669.74793 -2669.74793     0.00000     0.00000     0.00000
  augment  1410.27848  1410.27848  1410.27848     0.00000     0.00000     0.00000
  Kinetic 10488.24689 10500.89258 10488.73490     0.16742     3.13610     3.53183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.80269   -27.01459   -35.41963    10.83091    -6.80666    -0.34514
  in kB     -25.43274   -19.19003   -25.16063     7.69383    -4.83517    -0.24517
  external pressure =      -23.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -4.50 kB
  Total+kin.    -8.664      -0.246      -4.597       3.803      -4.886       2.972


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.62067768 eV

  energy  without entropy=    -1438.56792129  energy(sigma->0) =    -1438.60309221
 
 d Force = 0.3344011E+00[ 0.181E+00, 0.488E+00]  d Energy = 0.3342382E+00 0.163E-03
 d Force = 0.1288869E+02[ 0.104E+02, 0.154E+02]  d Ewald  = 0.1288878E+02-0.927E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.620678  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.221990 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5311: real time    0.5972
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4647.23       4571.72

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4670: real time   15.7579


--------------------------------------- Iteration   2959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0636
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.7201: real time    3.7203
       DOS:  cpu time    0.0021: real time    0.0052
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8489: real time    3.8780

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2708975E+00  (-0.5005560E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6350981 magnetization 

  free energy =  -0.143889154938E+04  energy without entropy=  -0.143883505182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0776
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5689: real time    3.5692
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7133: real time    3.7430

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8293272E-02  (-0.9030552E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6271387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8423
  2.2788  2.1856  2.1856  2.0924  1.6207  1.6207  1.4579  1.2223  1.2223  1.1137
  0.8664  0.8664  0.8862  0.8862  0.9336  0.8223  0.6517  0.6517  0.7165  0.7165
  0.6519  0.5697  0.5697  0.4311  0.4311  0.3619  0.3619  0.4159  0.4159  0.2954
  0.2954  0.4495  0.4087  0.4087  0.3427  0.3427  0.3579  0.3579  0.3824

  free energy =  -0.143889984265E+04  energy without entropy=  -0.143884366365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0681
    SETDIJ:  cpu time    0.0263: real time    0.0360
     EDDAV:  cpu time    3.4409: real time    3.4413
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5829: real time    3.6155

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3328774E-03  (-0.4969844E-03)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6277710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.3571  1.9992  1.9992  1.6953  1.5326  1.5326  1.5518  1.2603  0.9017  0.9017
  0.9750  0.9396  0.6945  0.6945  0.7638  0.7638  0.7564  0.4563  0.4563  0.3277
  0.3277  0.4616  0.4616  0.5145  0.5145  0.2829  0.3775  0.3775  0.4249  0.4249
  0.3428  0.4250  0.3641  0.3830  0.3830

  free energy =  -0.143890017553E+04  energy without entropy=  -0.143884402361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2959(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0635
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2375: real time    2.2377
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3089: real time    2.3289

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3240750E-04  (-0.5312913E-04)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6277710 magnetization 

  free energy =  -0.143890020794E+04  energy without entropy=  -0.143884410491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.60784-17258.51436-16905.57606  -113.80115  -485.05105  -301.54377
  Hartree  2428.71345  2483.95014  2774.98086  -129.65308  -381.84535  -226.08518
  E(xc)   -3989.34287 -3991.02331 -3987.97689    -1.95714     1.28529     2.35375
  Local    2642.42509  2472.60678  1829.03742   256.46057   856.28823   521.24934
  n-local -2669.63886 -2669.63886 -2669.63886     0.00000     0.00000     0.00000
  augment  1410.31305  1410.31305  1410.31305     0.00000     0.00000     0.00000
  Kinetic 10487.19783 10501.21775 10488.17611     0.33027     2.93969     3.20515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.57163   -26.72030   -36.31585    11.37947    -6.38319    -0.82071
  in kB     -26.68932   -18.98098   -25.79726     8.08350    -4.53435    -0.58300
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.08 kB
  Total+kin.    -9.832      -0.142      -5.255       4.023      -4.777       2.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.90020794 eV

  energy  without entropy=    -1438.84410491  energy(sigma->0) =    -1438.88150693
 
 d Force = 0.2798785E+00[ 0.126E+00, 0.434E+00]  d Energy = 0.2795303E+00 0.348E-03
 d Force = 0.1142582E+02[ 0.894E+01, 0.139E+02]  d Ewald  = 0.1142572E+02 0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.900208  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.501521 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5290: real time    0.6285
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4650.33       4566.80

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4027: real time   15.7097


--------------------------------------- Iteration   2960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7365: real time    3.7368
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8631: real time    3.8893

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2145855E+00  (-0.4560490E-02)
 number of electron     895.9999476 magnetization 
 augmentation part      199.6249920 magnetization 

  free energy =  -0.143911476107E+04  energy without entropy=  -0.143905621110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0662
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6076: real time    3.6081
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7425: real time    3.7687

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7319898E-02  (-0.7936521E-02)
 number of electron     895.9999476 magnetization 
 augmentation part      199.6216538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  2.3561  2.0238  2.0238  1.7589  1.5896  1.4840  1.4506  1.4506  1.0689  0.9230
  0.9230  0.9374  0.7325  0.7325  0.7839  0.7839  0.7563  0.5795  0.5795  0.5672
  0.5672  0.4643  0.4643  0.2376  0.3465  0.3465  0.4363  0.4363  0.4494  0.4494
  0.3400  0.3915  0.3915  0.3729  0.3729  0.3883  0.3883

  free energy =  -0.143912208096E+04  energy without entropy=  -0.143906306312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5485: real time    3.5488
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6862: real time    3.7071

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3167344E-03  (-0.4420908E-03)
 number of electron     895.9999476 magnetization 
 augmentation part      199.6217022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8218
  2.3114  2.1247  2.1247  1.8362  1.5536  1.4683  1.4683  1.3491  1.0864  0.9751
  0.9751  0.9455  0.7461  0.7461  0.7202  0.7202  0.7662  0.7662  0.7519  0.4608
  0.4608  0.5092  0.5092  0.2358  0.4701  0.4701  0.3528  0.3528  0.4604  0.4604
  0.3790  0.3790  0.3426  0.3719  0.3719  0.3780  0.4144  0.4144

  free energy =  -0.143912239770E+04  energy without entropy=  -0.143906397410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2960(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0759
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1787: real time    2.1789
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2485: real time    2.2814

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1039066E-04  (-0.4802211E-04)
 number of electron     895.9999476 magnetization 
 augmentation part      199.6217022 magnetization 

  free energy =  -0.143912240809E+04  energy without entropy=  -0.143906380210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5622: real time    0.5634
    STRESS:  cpu time    0.2062: real time    0.2062
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17385.43712-17257.49382-16902.57969  -110.26726  -478.36014  -303.35154
  Hartree  2417.64601  2483.06027  2777.47327  -128.29347  -377.26238  -225.83663
  E(xc)   -3989.27659 -3991.00290 -3987.96768    -1.84996     1.23722     2.20567
  Local    2666.63438  2472.44520  1823.29174   251.64123   845.67901   523.04435
  n-local -2669.68112 -2669.68112 -2669.68112     0.00000     0.00000     0.00000
  augment  1410.34905  1410.34905  1410.34905     0.00000     0.00000     0.00000
  Kinetic 10486.38273 10501.68854 10487.69859     0.60079     2.76859     2.75468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.01413   -26.26626   -37.04732    11.83132    -5.93771    -1.18347
  in kB     -27.71401   -18.65845   -26.31687     8.40448    -4.21790    -0.84069
  external pressure =      -24.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.50 kB
  Total+kin.   -10.751       0.059      -5.799       4.202      -4.654       1.987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.12240809 eV

  energy  without entropy=    -1439.06380210  energy(sigma->0) =    -1439.10287276
 
 d Force = 0.2225349E+00[ 0.688E-01, 0.376E+00]  d Energy = 0.2222002E+00 0.335E-03
 d Force = 0.9812668E+01[ 0.732E+01, 0.123E+02]  d Ewald  = 0.9812373E+01 0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.122408  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.723721 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5318: real time    0.6633
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4651.03       4565.25

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5084: real time   15.8392


--------------------------------------- Iteration   2961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1472
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6987: real time    3.6990
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8240: real time    3.9361

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1553202E+00  (-0.5963873E-02)
 number of electron     895.9999368 magnetization 
 augmentation part      199.6233386 magnetization 

  free energy =  -0.143927771788E+04  energy without entropy=  -0.143921731287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0815
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5877: real time    3.5880
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7207: real time    3.7689

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8397726E-02  (-0.9036497E-02)
 number of electron     895.9999368 magnetization 
 augmentation part      199.6195613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  2.3110  1.9311  1.9311  1.8551  1.4604  1.4604  1.3737  1.2363  1.2363  0.9924
  0.9924  0.8441  0.8441  0.7395  0.6187  0.6187  0.6579  0.6579  0.5149  0.5149
  0.5113  0.5113  0.3965  0.3965  0.3793  0.3793  0.3548  0.3548  0.4255  0.4255
  0.4607  0.3173  0.3354  0.4108  0.3672

  free energy =  -0.143928611561E+04  energy without entropy=  -0.143922552532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4590: real time    3.4601
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6041: real time    3.6279

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3648410E-03  (-0.4822052E-03)
 number of electron     895.9999368 magnetization 
 augmentation part      199.6187937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8229
  2.3112  1.9892  1.9306  1.9306  1.4475  1.4475  1.3827  1.3827  1.2169  0.9499
  0.9499  0.9644  0.8138  0.8138  0.7071  0.7071  0.5683  0.5683  0.5395  0.5395
  0.4855  0.4855  0.3954  0.3954  0.4900  0.4900  0.3810  0.3810  0.4107  0.4107
  0.3461  0.3461  0.3390  0.3390  0.3730  0.3941

  free energy =  -0.143928648045E+04  energy without entropy=  -0.143922616988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2961(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0722
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    2.2381: real time    2.2384
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3026: real time    2.3402

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3459348E-04  (-0.5122729E-04)
 number of electron     895.9999368 magnetization 
 augmentation part      199.6187937 magnetization 

  free energy =  -0.143928651504E+04  energy without entropy=  -0.143922616631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17396.91606-17255.82487-16900.86114  -107.27759  -470.82889  -304.66566
  Hartree  2408.10610  2483.09136  2779.06629  -127.21200  -372.22929  -225.26286
  E(xc)   -3989.24815 -3990.98546 -3987.98162    -1.73016     1.17768     2.04386
  Local    2687.15865  2470.79106  1819.91193   247.39769   833.76805   524.22107
  n-local -2669.84283 -2669.84283 -2669.84283     0.00000     0.00000     0.00000
  augment  1410.38884  1410.38884  1410.38884     0.00000     0.00000     0.00000
  Kinetic 10485.82607 10502.37947 10487.35618     0.97602     2.61925     2.21522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.15884   -25.63389   -37.59382    12.15396    -5.49321    -1.44838
  in kB     -28.52716   -18.20924   -26.70508     8.63366    -3.90214    -1.02887
  external pressure =      -24.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -5.76 kB
  Total+kin.   -11.444       0.370      -6.212       4.319      -4.526       1.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.28651504 eV

  energy  without entropy=    -1439.22616631  energy(sigma->0) =    -1439.26639880
 
 d Force = 0.1645616E+00[ 0.113E-01, 0.318E+00]  d Energy = 0.1641070E+00 0.455E-03
 d Force = 0.8092154E+01[ 0.560E+01, 0.106E+02]  d Ewald  = 0.8091692E+01 0.461E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.286515  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.887828 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5291: real time    0.5985
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4651.45       4560.47

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3946: real time   15.7761


--------------------------------------- Iteration   2962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0771
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7317: real time    3.7320
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8592: real time    3.8990

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9681748E-01  (-0.6605954E-02)
 number of electron     895.9999390 magnetization 
 augmentation part      199.6221507 magnetization 

  free energy =  -0.143938329793E+04  energy without entropy=  -0.143932095650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0732
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5809: real time    3.5812
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7208: real time    3.7496

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9671459E-02  (-0.1042056E-01)
 number of electron     895.9999390 magnetization 
 augmentation part      199.6165046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8259
  2.2919  2.0816  1.9371  1.9371  1.6621  1.6621  1.3606  1.3606  1.1757  1.1757
  1.0382  0.9426  0.8506  0.8506  0.6314  0.6314  0.4698  0.4698  0.6428  0.6428
  0.5755  0.5755  0.5346  0.5346  0.3770  0.3770  0.4605  0.4605  0.3800  0.3800
  0.4111  0.4111  0.3449  0.3449  0.3378  0.3378  0.3408  0.3873

  free energy =  -0.143939296939E+04  energy without entropy=  -0.143933061085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0897
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4305: real time    3.4309
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5609: real time    3.6157

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4348861E-03  (-0.5567252E-03)
 number of electron     895.9999390 magnetization 
 augmentation part      199.6161758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.2677  2.0525  1.9612  1.9612  1.7740  1.7740  1.3183  1.3183  1.2504  1.2504
  1.0283  0.8680  0.8680  0.9374  0.6714  0.6714  0.4762  0.4762  0.5968  0.5968
  0.6354  0.6354  0.4728  0.4728  0.3907  0.3907  0.4989  0.4723  0.4723  0.3729
  0.3729  0.4113  0.4113  0.3412  0.3412  0.3333  0.3333  0.3613  0.4123

  free energy =  -0.143939340427E+04  energy without entropy=  -0.143933117322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2962(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0699
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2504: real time    2.2506
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3269: real time    2.3488

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3015644E-04  (-0.5909318E-04)
 number of electron     895.9999390 magnetization 
 augmentation part      199.6161758 magnetization 

  free energy =  -0.143939343443E+04  energy without entropy=  -0.143933129072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17406.04292-17253.60097-16900.26265  -104.93964  -462.61538  -305.50404
  Hartree  2400.36705  2484.08622  2779.80180  -125.98069  -366.88961  -224.71921
  E(xc)   -3989.27790 -3990.98709 -3988.04857    -1.59450     1.10914     1.87105
  Local    2703.72805  2467.71496  1818.68409   243.40502   820.83880   525.15683
  n-local -2670.11155 -2670.11155 -2670.11155     0.00000     0.00000     0.00000
  augment  1410.37021  1410.37021  1410.37021     0.00000     0.00000     0.00000
  Kinetic 10485.45078 10503.15406 10487.11122     1.41058     2.46598     1.60028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.14777   -25.00565   -38.08692    12.30077    -5.09107    -1.59509
  in kB     -29.22965   -17.76297   -27.05536     8.73795    -3.61648    -1.13308
  external pressure =      -24.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.98 kB
  Total+kin.   -12.012       0.663      -6.585       4.342      -4.418       1.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.39343443 eV

  energy  without entropy=    -1439.33129072  energy(sigma->0) =    -1439.37271986
 
 d Force = 0.1073519E+00[-0.449E-01, 0.260E+00]  d Energy = 0.1069194E+00 0.432E-03
 d Force = 0.6304292E+01[ 0.381E+01, 0.879E+01]  d Ewald  = 0.6303734E+01 0.557E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1382


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.393434  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.994747 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5342: real time    0.6413
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4648.36       4556.95

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4189: real time   15.7955


--------------------------------------- Iteration   2963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7247: real time    3.7250
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8523: real time    3.8859

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4032005E-01  (-0.7692922E-02)
 number of electron     895.9999590 magnetization 
 augmentation part      199.6165590 magnetization 

  free energy =  -0.143943372433E+04  energy without entropy=  -0.143936911025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0616
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5539: real time    3.5542
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6818: real time    3.7097

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1080677E-01  (-0.1154092E-01)
 number of electron     895.9999590 magnetization 
 augmentation part      199.6127726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8303
  2.1124  2.1124  1.8871  1.8871  1.7008  1.6501  1.6501  1.1103  1.1103  1.0384
  1.0384  0.9807  0.9807  0.7110  0.7110  0.5729  0.5729  0.4316  0.4316  0.5547
  0.5547  0.5107  0.5107  0.4264  0.4264  0.4751  0.4751  0.2879  0.3091  0.3781
  0.3781  0.3768  0.3768  0.4159  0.3860  0.3575

  free energy =  -0.143944453110E+04  energy without entropy=  -0.143937998854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0600
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4976: real time    3.4978
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6356: real time    3.6538

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4720279E-03  (-0.6574933E-03)
 number of electron     895.9999589 magnetization 
 augmentation part      199.6136162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8298
  2.1120  2.1120  1.8754  1.8754  1.7917  1.6704  1.6704  1.1728  1.1728  1.0662
  1.0662  0.9926  0.9926  0.7194  0.7194  0.4441  0.4441  0.5775  0.5775  0.5745
  0.5745  0.4447  0.4447  0.5208  0.5208  0.3747  0.3747  0.3106  0.3106  0.3843
  0.3843  0.3541  0.3541  0.4467  0.4467  0.4232  0.4073

  free energy =  -0.143944500313E+04  energy without entropy=  -0.143938045759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2963(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0628: real time    0.0884
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3249: real time    2.3251
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4157: real time    2.4415

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3923752E-04  (-0.7035456E-04)
 number of electron     895.9999589 magnetization 
 augmentation part      199.6136162 magnetization 

  free energy =  -0.143944504237E+04  energy without entropy=  -0.143938061420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0674: real time    0.0674
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5670: real time    0.5673
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17412.85460-17250.91119-16900.62760  -103.34131  -453.89109  -305.88197
  Hartree  2393.60502  2485.88933  2779.67799  -124.88569  -361.33020  -224.26402
  E(xc)   -3989.35516 -3991.00401 -3988.16516    -1.44243     1.03437     1.68668
  Local    2717.10642  2463.26685  1819.35186   240.04352   807.16498   525.91694
  n-local -2670.43866 -2670.43866 -2670.43866     0.00000     0.00000     0.00000
  augment  1410.29880  1410.29880  1410.29880     0.00000     0.00000     0.00000
  Kinetic 10485.29294 10504.06347 10487.01459     1.86925     2.28811     0.92889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.97672   -24.46690   -38.51966    12.24334    -4.73383    -1.61349
  in kB     -29.81850   -17.38026   -27.36276     8.69715    -3.36271    -1.14616
  external pressure =      -24.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.16 kB
  Total+kin.   -12.454       0.878      -6.911       4.250      -4.329       1.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.44504237 eV

  energy  without entropy=    -1439.38061420  energy(sigma->0) =    -1439.42356631
 
 d Force = 0.5200808E-01[-0.996E-01, 0.204E+00]  d Energy = 0.5160793E-01 0.400E-03
 d Force = 0.4487788E+01[ 0.201E+01, 0.697E+01]  d Ewald  = 0.4487109E+01 0.678E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.445042  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.046355 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5331: real time    0.6303
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4648.50       4552.73

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5525: real time   15.8566


--------------------------------------- Iteration   2964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0576
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7420: real time    3.7422
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8676: real time    3.8895

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1257682E-01  (-0.7380108E-02)
 number of electron     895.9999796 magnetization 
 augmentation part      199.6165953 magnetization 

  free energy =  -0.143943242631E+04  energy without entropy=  -0.143936456573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0702
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5620: real time    3.5623
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6918: real time    3.7284

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1096231E-01  (-0.1181673E-01)
 number of electron     895.9999796 magnetization 
 augmentation part      199.6143922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8224
  2.1330  1.9944  1.9944  1.9290  1.7902  1.7117  1.7117  1.1207  1.1207  1.2094
  1.2094  0.9730  0.9730  0.6662  0.6662  0.6875  0.6875  0.5178  0.5178  0.5586
  0.5586  0.5675  0.5675  0.4281  0.4281  0.3992  0.3992  0.2639  0.2894  0.3377
  0.3377  0.3842  0.3842  0.4488  0.4488  0.3785  0.4124  0.4334  0.4334

  free energy =  -0.143944338861E+04  energy without entropy=  -0.143937563970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0605
    SETDIJ:  cpu time    0.0267: real time    0.0267
     EDDAV:  cpu time    3.4933: real time    3.4936
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6242: real time    3.6501

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4671072E-03  (-0.6508958E-03)
 number of electron     895.9999796 magnetization 
 augmentation part      199.6145242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.1540  2.1540  1.7441  1.7441  1.7479  1.7479  1.6704  1.0623  1.0623  0.9427
  0.9427  0.9005  0.6950  0.6950  0.6910  0.4567  0.4567  0.5414  0.5414  0.5691
  0.5691  0.2675  0.2675  0.3620  0.3620  0.4658  0.4658  0.5038  0.5038  0.3504
  0.3504  0.4365  0.4365  0.3654  0.4186

  free energy =  -0.143944385572E+04  energy without entropy=  -0.143937609853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2964(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4274: real time    2.4276
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4892: real time    2.5180

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1570145E-04  (-0.7507376E-04)
 number of electron     895.9999796 magnetization 
 augmentation part      199.6145242 magnetization 

  free energy =  -0.143944387142E+04  energy without entropy=  -0.143937601287E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17417.42556-17247.83987-16901.80398  -102.54894  -444.83526  -305.81275
  Hartree  2388.98815  2488.43978  2779.24624  -124.03068  -355.70405  -223.65887
  E(xc)   -3989.45204 -3991.01084 -3988.30418    -1.27627     0.95813     1.48661
  Local    2726.31480  2457.84003  1821.36862   237.54918   793.12130   526.18135
  n-local -2670.83508 -2670.83508 -2670.83508     0.00000     0.00000     0.00000
  augment  1410.26129  1410.26129  1410.26129     0.00000     0.00000     0.00000
  Kinetic 10485.32198 10505.09068 10487.05350     2.33535     2.04846     0.25979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.45792   -23.68547   -38.64506    12.02864    -4.41141    -1.54387
  in kB     -30.16033   -16.82517   -27.45184     8.54464    -3.13368    -1.09670
  external pressure =      -24.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -6.13 kB
  Total+kin.   -12.639       1.252      -7.014       4.077      -4.248       0.913


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.44387142 eV

  energy  without entropy=    -1439.37601287  energy(sigma->0) =    -1439.42125191
 
 d Force =-0.6628020E-03[-0.151E+00, 0.150E+00]  d Energy =-0.1170944E-02 0.508E-03
 d Force = 0.2676763E+01[ 0.208E+00, 0.515E+01]  d Ewald  = 0.2676029E+01 0.734E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.443871  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.045184 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5304: real time    0.5951
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4646.53       4553.02

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6196: real time   15.8795


--------------------------------------- Iteration   2965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0642
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7621: real time    3.7624
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8879: real time    3.9156

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6176493E-01  (-0.6887285E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6215686 magnetization 

  free energy =  -0.143938209079E+04  energy without entropy=  -0.143930974835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0609
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5941: real time    3.5945
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0575: real time    0.0577
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7309: real time    3.7491

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1113688E-01  (-0.1179875E-01)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6210234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8200
  2.1624  2.1624  1.9799  1.7470  1.7470  1.8244  1.6604  1.0679  1.0679  0.8450
  0.8450  0.9143  0.9143  0.8934  0.6674  0.6674  0.6261  0.6261  0.5080  0.5080
  0.4583  0.4583  0.2421  0.3595  0.3595  0.5151  0.5151  0.3200  0.3436  0.3436
  0.4230  0.4230  0.4765  0.4409  0.4409  0.3868  0.4009

  free energy =  -0.143939322768E+04  energy without entropy=  -0.143932077919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5660: real time    3.5663
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7031: real time    3.7204

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3907095E-03  (-0.6479649E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6202680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.1780  2.1780  2.0802  1.7712  1.7712  1.7445  1.5296  1.1180  1.0096  1.0096
  0.8929  0.8929  0.8619  0.8619  0.7153  0.7153  0.6827  0.5569  0.5569  0.2381
  0.4789  0.4789  0.4222  0.4222  0.5890  0.3643  0.3643  0.5176  0.5176  0.3224
  0.3415  0.3415  0.4211  0.4211  0.4463  0.4463  0.3864  0.4019

  free energy =  -0.143939361839E+04  energy without entropy=  -0.143932135604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2965(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0775
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    2.2476: real time    2.2479
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3185: real time    2.3548

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3622827E-04  (-0.6490586E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6202680 magnetization 

  free energy =  -0.143939365461E+04  energy without entropy=  -0.143932140282E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0398: real time    0.0400
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.85571-17244.46747-16903.64643  -102.60612  -435.62905  -305.30769
  Hartree  2385.75370  2491.71944  2778.27532  -123.45319  -350.00257  -222.96160
  E(xc)   -3989.56161 -3991.00345 -3988.47066    -1.09773     0.87742     1.27790
  Local    2732.25325  2451.53231  1824.85349   236.01233   778.84153   526.05087
  n-local -2671.33464 -2671.33464 -2671.33464     0.00000     0.00000     0.00000
  augment  1410.26060  1410.26060  1410.26060     0.00000     0.00000     0.00000
  Kinetic 10485.51177 10506.12625 10487.23154     2.79820     1.77186    -0.41496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.60413   -22.79845   -38.46227    11.65350    -4.14081    -1.35548
  in kB     -30.26419   -16.19507   -27.32199     8.27816    -2.94146    -0.96288
  external pressure =      -24.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.93 kB
  Total+kin.   -12.580       1.691      -6.892       3.821      -4.186       0.846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.39365461 eV

  energy  without entropy=    -1439.32140282  energy(sigma->0) =    -1439.36957068
 
 d Force =-0.4972958E-01[-0.199E+00, 0.999E-01]  d Energy =-0.5021681E-01 0.487E-03
 d Force = 0.9010797E+00[-0.155E+01, 0.335E+01]  d Ewald  = 0.9003114E+00 0.768E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    2.3917


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.393655  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.994967 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5327: real time    0.5953
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4648.36       4554.14

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5942: real time   18.1075


--------------------------------------- Iteration   2966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0562
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7671: real time    3.7673
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8936: real time    3.9127

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1050636E+00  (-0.5788338E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6299664 magnetization 

  free energy =  -0.143928855479E+04  energy without entropy=  -0.143921126716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0633
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5615: real time    3.5618
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6907: real time    3.7200

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1072059E-01  (-0.1152379E-01)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6255516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8221
  2.1504  2.0859  2.0859  1.7630  1.7630  1.2906  1.2906  1.2237  1.2237  1.0189
  1.0189  0.8201  0.8201  0.6399  0.6399  0.6620  0.6620  0.6625  0.4245  0.4245
  0.4749  0.4749  0.4875  0.4875  0.3141  0.3141  0.2946  0.4658  0.4588  0.4388
  0.4388  0.3742  0.3742  0.3649  0.3400

  free energy =  -0.143929927537E+04  energy without entropy=  -0.143922194158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0817
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5061: real time    3.5064
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6334: real time    3.6815

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4910679E-03  (-0.6458295E-03)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6236657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  2.1680  2.0813  2.0813  1.7707  1.7707  1.3052  1.3052  1.2695  1.1793  1.1793
  0.7988  0.7988  0.8214  0.8214  0.8624  0.6100  0.6100  0.6710  0.4840  0.4840
  0.4096  0.4096  0.3117  0.3117  0.4938  0.4938  0.2983  0.4441  0.4441  0.3458
  0.3458  0.3356  0.4408  0.4408  0.4662  0.4591

  free energy =  -0.143929976644E+04  energy without entropy=  -0.143922263383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2966(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.0781
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3676: real time    2.3679
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4513: real time    2.4738

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.9272175E-05  (-0.8070922E-04)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6236657 magnetization 

  free energy =  -0.143929977571E+04  energy without entropy=  -0.143922245318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5716: real time    0.5717
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17420.26551-17240.87014-16906.02254  -103.53388  -426.44754  -304.37916
  Hartree  2383.98178  2495.57791  2776.61038  -123.07237  -344.35547  -222.34462
  E(xc)   -3989.70479 -3991.00547 -3988.68070    -0.90547     0.79849     1.05961
  Local    2734.70801  2444.34851  1829.63013   235.36121   764.65830   525.63978
  n-local -2671.80368 -2671.80368 -2671.80368     0.00000     0.00000     0.00000
  augment  1410.20457  1410.20457  1410.20457     0.00000     0.00000     0.00000
  Kinetic 10485.85544 10507.14344 10487.53981     3.25661     1.44188    -1.07398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.65567   -22.03634   -38.15351    11.10611    -3.90434    -1.09836
  in kB     -30.30080   -15.65370   -27.10266     7.88932    -2.77348    -0.78023
  external pressure =      -24.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.70 kB
  Total+kin.   -12.450       2.036      -6.675       3.470      -4.128       0.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.29977571 eV

  energy  without entropy=    -1439.22245318  energy(sigma->0) =    -1439.27400154
 
 d Force =-0.9361986E-01[-0.241E+00, 0.539E-01]  d Energy =-0.9387890E-01 0.259E-03
 d Force =-0.8110544E+00[-0.324E+01, 0.162E+01]  d Ewald  =-0.8118176E+00 0.763E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.299776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.901088 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5276: real time    0.6567
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4652.02       4554.42

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6284: real time   15.9835


--------------------------------------- Iteration   2967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0592
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7708: real time    3.7711
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9204

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1428520E+00  (-0.6940989E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6281675 magnetization 

  free energy =  -0.143915691449E+04  energy without entropy=  -0.143907440661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0613
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5824: real time    3.5827
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7118: real time    3.7386

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1113681E-01  (-0.1182827E-01)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6312495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.0570  2.0570  1.8912  1.8025  1.8025  1.3749  1.3749  1.4001  1.4001  1.1654
  0.9880  0.9880  0.8369  0.8369  0.6236  0.6236  0.5015  0.5015  0.6523  0.6093
  0.6093  0.4796  0.4796  0.3069  0.3069  0.5029  0.5029  0.2836  0.3394  0.3394
  0.3572  0.3572  0.4750  0.4750  0.4790  0.3676  0.4250  0.4250

  free energy =  -0.143916805130E+04  energy without entropy=  -0.143908564844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0594
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5216: real time    3.5219
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6505: real time    3.6756

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4838198E-03  (-0.6458743E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6290694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.0620  2.0620  1.8537  1.8358  1.8358  1.5340  1.5340  1.2960  1.2960  1.2018
  1.0500  1.0500  0.8624  0.8624  0.7029  0.7029  0.6424  0.6424  0.5284  0.5284
  0.3148  0.3148  0.4715  0.4715  0.5511  0.4998  0.4998  0.3178  0.3178  0.3630
  0.3630  0.4086  0.4086  0.3691  0.3691  0.4601  0.4601  0.4670  0.4108

  free energy =  -0.143916853512E+04  energy without entropy=  -0.143908625622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2967(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0913
    SETDIJ:  cpu time    0.0255: real time    0.0268
     EDDAV:  cpu time    2.2933: real time    2.2954
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3573: real time    2.4157

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4372085E-04  (-0.6966200E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6290694 magnetization 

  free energy =  -0.143916857884E+04  energy without entropy=  -0.143908624868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17418.78848-17237.11799-16908.81153  -105.32956  -417.45720  -303.03943
  Hartree  2383.81990  2499.71743  2774.75067  -122.79881  -338.84146  -221.79627
  E(xc)   -3989.87173 -3991.00780 -3988.92603    -0.70511     0.71511     0.83317
  Local    2733.72322  2436.74505  1835.13424   235.51082   750.82147   524.93384
  n-local -2672.32293 -2672.32293 -2672.32293     0.00000     0.00000     0.00000
  augment  1410.11486  1410.11486  1410.11486     0.00000     0.00000     0.00000
  Kinetic 10486.35401 10508.06585 10487.95097     3.72916     1.08270    -1.71982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.60264   -21.43702   -37.74124    10.40649    -3.67938    -0.78851
  in kB     -30.26313   -15.22796   -26.80980     7.39234    -2.61368    -0.56012
  external pressure =      -24.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.45 kB
  Total+kin.   -12.245       2.263      -6.380       3.039      -4.060       0.868


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.16857884 eV

  energy  without entropy=    -1439.08624868  energy(sigma->0) =    -1439.14113545
 
 d Force =-0.1306504E+00[-0.276E+00, 0.147E-01]  d Energy =-0.1311969E+00 0.546E-03
 d Force =-0.2438936E+01[-0.485E+01,-0.265E-01]  d Ewald  =-0.2439717E+01 0.780E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.168579  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.769891 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5345: real time    0.6579
    FEWALD:  cpu time    0.0077: real time    0.0081

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4650.61       4555.41

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5679: real time   15.9024


--------------------------------------- Iteration   2968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0601
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7659: real time    3.7662
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8928: real time    3.9160

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1735566E+00  (-0.8007396E-02)
 number of electron     895.9999841 magnetization 
 augmentation part      199.6355807 magnetization 

  free energy =  -0.143899497856E+04  energy without entropy=  -0.143890817953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0684
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6094: real time    3.6098
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7498: real time    3.7719

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1204276E-01  (-0.1277989E-01)
 number of electron     895.9999841 magnetization 
 augmentation part      199.6341106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8407
  2.1747  2.0271  2.0271  1.8259  1.6676  1.6676  1.4791  1.3852  1.3852  0.9425
  0.9425  0.9362  0.9362  0.7915  0.7044  0.7044  0.5155  0.5155  0.6068  0.6068
  0.2444  0.4599  0.4599  0.4786  0.4786  0.3420  0.3420  0.3067  0.3816  0.3816
  0.4955  0.3748  0.3831  0.3831  0.4367  0.4735

  free energy =  -0.143900702131E+04  energy without entropy=  -0.143892011826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0628
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.5105: real time    3.5108
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6440: real time    3.6669

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4220847E-03  (-0.7883810E-03)
 number of electron     895.9999841 magnetization 
 augmentation part      199.6337239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8305
  2.2117  2.0184  2.0184  1.8870  1.6259  1.6259  1.4804  1.3624  1.3624  0.9434
  0.9434  0.9533  0.9533  0.8010  0.6189  0.6189  0.6846  0.6846  0.2595  0.2595
  0.4937  0.4937  0.4510  0.4510  0.3432  0.3432  0.5007  0.5007  0.3875  0.3875
  0.5093  0.5093  0.4803  0.3554  0.4277  0.3913  0.3913

  free energy =  -0.143900744340E+04  energy without entropy=  -0.143892078702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2968(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0646
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.5927: real time    2.5930
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.6635: real time    2.6854

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.2802630E-04  (-0.9859453E-04)
 number of electron     895.9999841 magnetization 
 augmentation part      199.6337239 magnetization 

  free energy =  -0.143900747142E+04  energy without entropy=  -0.143892070100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5604: real time    0.5619
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17415.56453-17233.27843-16911.91036  -107.96324  -408.81001  -301.30261
  Hartree  2384.63948  2504.72537  2772.79547  -122.97614  -333.73966  -221.18992
  E(xc)   -3990.05154 -3991.00203 -3989.20446    -0.50012     0.62805     0.59993
  Local    2730.13006  2428.24107  1841.17332   236.84108   737.76144   523.78379
  n-local -2672.90038 -2672.90038 -2672.90038     0.00000     0.00000     0.00000
  augment  1409.99794  1409.99794  1409.99794     0.00000     0.00000     0.00000
  Kinetic 10487.01048 10508.88239 10488.49067     4.24599     0.72304    -2.33326
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.36998   -20.96556   -37.18928     9.64757    -3.43715    -0.44207
  in kB     -30.09786   -14.89305   -26.41771     6.85323    -2.44160    -0.31403
  external pressure =      -23.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.16 kB
  Total+kin.   -11.915       2.405      -5.982       2.590      -3.959       0.937


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.00747142 eV

  energy  without entropy=    -1438.92070100  energy(sigma->0) =    -1438.97854795
 
 d Force =-0.1603623E+00[-0.303E+00,-0.173E-01]  d Energy =-0.1611074E+00 0.745E-03
 d Force =-0.3963773E+01[-0.635E+01,-0.157E+01]  d Ewald  =-0.3964520E+01 0.746E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.007471  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.608784 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5352: real time    0.6048
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4648.64       4558.64

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.9011: real time   16.1378


--------------------------------------- Iteration   2969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0866
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7933: real time    3.7936
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9193: real time    3.9706

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1958222E+00  (-0.8527758E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6424728 magnetization 

  free energy =  -0.143881162119E+04  energy without entropy=  -0.143872147436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0620
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6163: real time    3.6167
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7562: real time    3.7744

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1199262E-01  (-0.1279793E-01)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6416095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  2.2158  2.0157  2.0157  1.9956  1.8339  1.5753  1.5753  1.3433  1.3433  1.0332
  1.0332  0.8787  0.8787  0.7592  0.7592  0.7183  0.7183  0.6386  0.6386  0.5499
  0.5499  0.2276  0.2276  0.4908  0.4908  0.5854  0.3236  0.3236  0.4650  0.4650
  0.3894  0.3894  0.4588  0.4588  0.4663  0.3579  0.3807  0.3807  0.3965

  free energy =  -0.143882361382E+04  energy without entropy=  -0.143873349277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0616
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4282: real time    3.4284
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5645: real time    3.5843

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5250044E-03  (-0.6764282E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6424127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8188
  2.2320  2.0670  1.8937  1.8937  1.5909  1.5909  1.2712  1.2712  1.0529  1.0529
  0.9928  0.8080  0.8080  0.8198  0.8198  0.5441  0.5441  0.5233  0.5233  0.5859
  0.2312  0.4546  0.4546  0.3947  0.3947  0.3173  0.3173  0.2944  0.4565  0.4565
  0.4320  0.4320  0.3743  0.3743  0.3899

  free energy =  -0.143882413882E+04  energy without entropy=  -0.143873418990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2969(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3427: real time    2.3430
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4146: real time    2.4365

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4865362E-04  (-0.7477296E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6424127 magnetization 

  free energy =  -0.143882418747E+04  energy without entropy=  -0.143873416932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5646: real time    0.5666
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17410.73537-17229.41315-16915.23243  -111.38171  -400.64056  -299.18413
  Hartree  2386.79202  2510.09154  2770.06279  -123.50153  -328.88924  -220.51822
  E(xc)   -3990.22482 -3990.98178 -3989.49361    -0.29695     0.53582     0.35956
  Local    2723.62323  2419.33562  1848.34995   239.21797   725.41870   522.16173
  n-local -2673.59418 -2673.59418 -2673.59418     0.00000     0.00000     0.00000
  augment  1409.91372  1409.91372  1409.91372     0.00000     0.00000     0.00000
  Kinetic 10487.86807 10509.63350 10489.17183     4.83293     0.40617    -2.87259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.98881   -20.64621   -36.45341     8.87071    -3.16912    -0.05365
  in kB     -29.82709   -14.66621   -25.89498     6.30138    -2.25121    -0.03811
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.83 kB
  Total+kin.   -11.487       2.447      -5.450       2.150      -3.822       1.047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.82418747 eV

  energy  without entropy=    -1438.73416932  energy(sigma->0) =    -1438.79418142
 
 d Force =-0.1825120E+00[-0.323E+00,-0.417E-01]  d Energy =-0.1832839E+00 0.772E-03
 d Force =-0.5371242E+01[-0.774E+01,-0.300E+01]  d Ewald  =-0.5371964E+01 0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.824187  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.425500 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5245: real time    0.6138
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4641.33       4555.97

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5882: real time   15.8818


--------------------------------------- Iteration   2970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0586
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7907: real time    3.7910
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9156: real time    3.9387

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2109865E+00  (-0.8902474E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6526000 magnetization 

  free energy =  -0.143861315234E+04  energy without entropy=  -0.143852240379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0604
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.5801: real time    3.5804
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7149: real time    3.7343

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1228654E-01  (-0.1298871E-01)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6487411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.2604  2.0414  2.0414  1.6875  1.6875  1.6027  1.2905  1.2905  1.0587  1.0587
  0.9140  0.9140  0.7263  0.7263  0.8385  0.8385  0.8268  0.2374  0.2374  0.4914
  0.4914  0.5933  0.5236  0.5236  0.3327  0.3327  0.5454  0.4602  0.4602  0.4004
  0.4004  0.3523  0.3523  0.4667  0.4202  0.4202  0.4185

  free energy =  -0.143862543888E+04  energy without entropy=  -0.143853472467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0269
     EDDAV:  cpu time    3.4736: real time    3.4740
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6152: real time    3.6392

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5228577E-03  (-0.6887622E-03)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6499880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8167
  2.2652  2.0416  2.0416  1.6891  1.6891  1.6000  1.2824  1.2824  1.0753  1.0753
  0.9777  0.9777  0.7400  0.7400  0.9048  0.8859  0.8859  0.5308  0.5308  0.5782
  0.5197  0.5197  0.2370  0.2370  0.4892  0.4892  0.3927  0.3927  0.3366  0.3366
  0.4351  0.4351  0.3495  0.3495  0.4633  0.4238  0.4238  0.4093

  free energy =  -0.143862596174E+04  energy without entropy=  -0.143853523462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2970(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0703
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.4137: real time    2.4140
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4851: real time    2.5124

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4414190E-04  (-0.7509010E-04)
 number of electron     895.9999854 magnetization 
 augmentation part      199.6499880 magnetization 

  free energy =  -0.143862600588E+04  energy without entropy=  -0.143853527671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17404.43641-17225.58008-16918.71198  -115.50615  -393.06000  -296.70052
  Hartree  2390.35700  2515.68595  2767.36512  -124.17258  -324.54875  -219.84541
  E(xc)   -3990.39822 -3990.96348 -3989.79782    -0.09588     0.43678     0.11291
  Local    2714.31112  2410.26366  1855.80717   242.35049   714.17309   520.11581
  n-local -2674.39756 -2674.39756 -2674.39756     0.00000     0.00000     0.00000
  augment  1409.82387  1409.82387  1409.82387     0.00000     0.00000     0.00000
  Kinetic 10488.89646 10510.34154 10489.92130     5.47133     0.14154    -3.32497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.47521   -20.45759   -35.62137     8.04722    -2.85735     0.35783
  in kB     -29.46226   -14.53222   -25.30393     5.71641    -2.02974     0.25419
  external pressure =      -23.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.47 kB
  Total+kin.   -10.974       2.409      -4.848       1.697      -3.636       1.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.62600588 eV

  energy  without entropy=    -1438.53527671  energy(sigma->0) =    -1438.59576282
 
 d Force =-0.1975429E+00[-0.336E+00,-0.589E-01]  d Energy =-0.1981816E+00 0.639E-03
 d Force =-0.6651385E+01[-0.899E+01,-0.431E+01]  d Ewald  =-0.6652066E+01 0.681E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.626006  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.227318 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5334: real time    0.6259
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4639.92       4555.97

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6768: real time   15.9781


--------------------------------------- Iteration   2971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0759
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7916: real time    3.7920
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9176: real time    3.9578

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2192611E+00  (-0.9460322E-02)
 number of electron     895.9999801 magnetization 
 augmentation part      199.6611048 magnetization 

  free energy =  -0.143840670060E+04  energy without entropy=  -0.143831858724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5932: real time    3.5935
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7293: real time    3.7485

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1193029E-01  (-0.1262200E-01)
 number of electron     895.9999801 magnetization 
 augmentation part      199.6601981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.2461  2.0507  2.0507  1.6046  1.6046  1.5038  1.5038  1.1141  1.0554  1.0554
  0.9006  0.9006  0.8331  0.6796  0.6796  0.6933  0.6933  0.5849  0.5849  0.4794
  0.4794  0.3726  0.3726  0.2122  0.2740  0.2740  0.4433  0.4433  0.4587  0.4587
  0.3823  0.3823  0.3379  0.3379  0.3744

  free energy =  -0.143841863089E+04  energy without entropy=  -0.143833058279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0606
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3951: real time    3.3955
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5328: real time    3.5556

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4947338E-03  (-0.6401982E-03)
 number of electron     895.9999801 magnetization 
 augmentation part      199.6601368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.2466  2.0373  2.0373  1.5666  1.5666  1.5979  1.5979  1.1439  1.1439  1.0920
  0.8881  0.8881  0.8322  0.7168  0.7168  0.7082  0.7082  0.5339  0.5339  0.5596
  0.5596  0.3933  0.3933  0.2598  0.2598  0.2593  0.3744  0.3744  0.4788  0.4788
  0.4735  0.4735  0.3105  0.3499  0.3832  0.3832

  free energy =  -0.143841912563E+04  energy without entropy=  -0.143833098580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2971(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0686
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.4550: real time    2.4552
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.5164: real time    2.5477

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.4752339E-04  (-0.7636540E-04)
 number of electron     895.9999801 magnetization 
 augmentation part      199.6601368 magnetization 

  free energy =  -0.143841917315E+04  energy without entropy=  -0.143833106922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0392: real time    0.0393
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0655: real time    0.0658
    FORHAR:  cpu time    0.0434: real time    0.0436
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17396.79348-17221.82919-16922.30651  -120.23332  -386.15408  -293.86677
  Hartree  2394.66770  2521.63584  2764.27110  -125.14967  -320.56782  -219.02894
  E(xc)   -3990.56542 -3990.94097 -3990.10948     0.09698     0.32630    -0.13673
  Local    2702.94005  2400.86490  1863.85402   246.37323   703.96059   517.49534
  n-local -2675.33182 -2675.33182 -2675.33182     0.00000     0.00000     0.00000
  augment  1409.74536  1409.74536  1409.74536     0.00000     0.00000     0.00000
  Kinetic 10490.09771 10511.01189 10490.72557     6.15505    -0.04323    -3.68112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.87139   -20.47547   -34.78324     7.24226    -2.47824     0.78178
  in kB     -29.03332   -14.54492   -24.70856     5.14460    -1.76044     0.55534
  external pressure =      -22.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.14 kB
  Total+kin.   -10.410       2.243      -4.242       1.274      -3.386       1.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.41917315 eV

  energy  without entropy=    -1438.33106922  energy(sigma->0) =    -1438.38980517
 
 d Force =-0.2063936E+00[-0.344E+00,-0.693E-01]  d Energy =-0.2068327E+00 0.439E-03
 d Force =-0.7798415E+01[-0.101E+02,-0.548E+01]  d Ewald  =-0.7799056E+01 0.642E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1871


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.419173  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.020486 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5315: real time    0.6903
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36834.05 KBytes
  max/ min on nodes  :       4639.22       4552.88

    ORTHCH:  cpu time    0.2569: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6598: real time   16.1185


--------------------------------------- Iteration   2972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0784
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.7904: real time    3.7909
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9163: real time    3.9604

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2218711E+00  (-0.7223416E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6720306 magnetization 

  free energy =  -0.143819725455E+04  energy without entropy=  -0.143811583745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0672
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6159: real time    3.6161
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7510: real time    3.7762

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1084608E-01  (-0.1150429E-01)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6697432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.2365  2.0894  1.9915  1.6920  1.6920  1.6256  1.6256  1.1307  1.1307  1.0958
  0.8818  0.8818  0.8179  0.8179  0.8214  0.7736  0.7736  0.6015  0.6015  0.5895
  0.5103  0.5103  0.2595  0.2595  0.3715  0.3715  0.4107  0.4107  0.2777  0.2777
  0.4757  0.4757  0.4711  0.4711  0.3578  0.3820  0.3994  0.3994

  free energy =  -0.143820810063E+04  energy without entropy=  -0.143812659699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0701
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4042: real time    3.4045
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5463: real time    3.5702

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4603648E-03  (-0.5872044E-03)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6707385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.1715  2.1715  1.9844  1.7259  1.7259  1.6760  1.6760  1.0950  1.0950  1.1032
  0.8490  0.8490  0.8771  0.8771  0.7365  0.7365  0.7316  0.7316  0.7600  0.5226
  0.5226  0.5616  0.5616  0.4252  0.4252  0.3650  0.3650  0.2578  0.2578  0.2644
  0.4755  0.4755  0.4311  0.4311  0.3505  0.3505  0.3773  0.3956  0.3956

  free energy =  -0.143820856100E+04  energy without entropy=  -0.143812705551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2972(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0674
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3653: real time    2.3656
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4284: real time    2.4599

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3155454E-04  (-0.6553719E-04)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6707385 magnetization 

  free energy =  -0.143820859255E+04  energy without entropy=  -0.143812709170E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5674: real time    0.5675
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17387.92526-17218.19966-16925.99608  -125.43587  -379.98040  -290.69789
  Hartree  2400.35657  2527.60717  2761.35198  -126.39139  -317.22113  -218.11950
  E(xc)   -3990.72089 -3990.92075 -3990.42444     0.27820     0.20233    -0.39065
  Local    2688.96424  2391.58538  1871.91901   251.12472   695.09264   514.33580
  n-local -2676.41864 -2676.41864 -2676.41864     0.00000     0.00000     0.00000
  augment  1409.65308  1409.65308  1409.65308     0.00000     0.00000     0.00000
  Kinetic 10491.44299 10511.71752 10491.54527     6.88507    -0.14868    -3.90952
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.27939   -20.60737   -34.00128     6.46073    -2.05523     1.21825
  in kB     -28.61280   -14.63862   -24.15309     4.58943    -1.45995     0.86540
  external pressure =      -22.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.84 kB
  Total+kin.    -9.870       2.017      -3.677       0.881      -3.091       1.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20859255 eV

  energy  without entropy=    -1438.12709170  energy(sigma->0) =    -1438.18142560
 
 d Force =-0.2102167E+00[-0.346E+00,-0.744E-01]  d Energy =-0.2105806E+00 0.364E-03
 d Force =-0.8807401E+01[-0.111E+02,-0.651E+01]  d Ewald  =-0.8808009E+01 0.609E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1324


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.208593  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.809905 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5351: real time    0.6504
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36832.78 KBytes
  max/ min on nodes  :       4636.83       4553.72

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6003: real time   15.9383


--------------------------------------- Iteration   2973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0603
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7908: real time    3.7911
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.9175: real time    3.9803

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2199993E+00  (-0.5173420E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6816856 magnetization 

  free energy =  -0.143798856166E+04  energy without entropy=  -0.143791756413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1281
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.6242: real time    3.6722
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.8624

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9266138E-02  (-0.9944706E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6781957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8296
  2.2878  2.0825  1.8405  1.8405  1.5506  1.5506  1.3364  1.3364  1.2071  1.2071
  0.9158  0.9158  0.8223  0.8223  0.8521  0.7352  0.5786  0.5786  0.4056  0.4056
  0.5753  0.5753  0.5107  0.5107  0.2601  0.2799  0.3433  0.3433  0.4013  0.4013
  0.3615  0.3615  0.3572  0.4619  0.4108  0.4403

  free energy =  -0.143799782780E+04  energy without entropy=  -0.143792686052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0889
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3578: real time    3.3581
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4855: real time    3.5411

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3430332E-03  (-0.5227248E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6793853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  2.2868  2.0846  1.8579  1.8579  1.5967  1.5967  1.3610  1.3046  1.3046  1.1584
  0.8886  0.8886  0.8262  0.8262  0.8552  0.7325  0.3831  0.3831  0.5808  0.5808
  0.6265  0.6265  0.4836  0.4836  0.5593  0.2622  0.2622  0.3431  0.3431  0.3965
  0.3965  0.3496  0.3496  0.4677  0.4233  0.4233  0.3843

  free energy =  -0.143799817084E+04  energy without entropy=  -0.143792716832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2973(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.1098
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2441: real time    2.2443
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3478: real time    2.3827

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3293929E-04  (-0.5577398E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6793853 magnetization 

  free energy =  -0.143799820378E+04  energy without entropy=  -0.143792727693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.93603-17214.72261-16929.78606  -130.96669  -374.56632  -287.20560
  Hartree  2407.10415  2533.97579  2757.91831  -127.85440  -314.16955  -217.19997
  E(xc)   -3990.86992 -3990.92155 -3990.74354     0.44803     0.07085    -0.64748
  Local    2672.79837  2381.95787  1880.65380   256.46901   687.29484   510.71416
  n-local -2677.60380 -2677.60380 -2677.60380     0.00000     0.00000     0.00000
  augment  1409.51217  1409.51217  1409.51217     0.00000     0.00000     0.00000
  Kinetic 10492.89030 10512.47196 10492.32780     7.63004    -0.19123    -4.02090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.73624   -20.96164   -33.35280     5.72600    -1.56143     1.64022
  in kB     -28.22697   -14.89027   -23.69243     4.06751    -1.10917     1.16514
  external pressure =      -22.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.65 kB
  Total+kin.    -9.381       1.654      -3.209       0.532      -2.733       1.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.99820378 eV

  energy  without entropy=    -1437.92727693  energy(sigma->0) =    -1437.97456149
 
 d Force =-0.2101994E+00[-0.345E+00,-0.749E-01]  d Energy =-0.2103888E+00 0.189E-03
 d Force =-0.9675796E+01[-0.119E+02,-0.741E+01]  d Ewald  =-0.9676375E+01 0.579E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1524


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.998204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.599516 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5284: real time    0.6802
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4639.92       4557.09

    ORTHCH:  cpu time    0.2569: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4485: real time   15.9915


--------------------------------------- Iteration   2974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1153
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8108: real time    3.8131
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9368: real time    4.0222

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2162021E+00  (-0.4528674E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.6891849 magnetization 

  free energy =  -0.143778196872E+04  energy without entropy=  -0.143772479168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0785
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6264: real time    3.6267
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7559: real time    3.7974

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8367001E-02  (-0.9132645E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.6878689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8229
  2.2570  2.1063  1.9462  1.9462  1.6177  1.6177  1.3303  1.3303  1.2973  1.1638
  0.9037  0.9037  0.8042  0.8042  0.8412  0.6923  0.6923  0.6993  0.6993  0.7044
  0.2981  0.2981  0.5276  0.5276  0.4592  0.4592  0.5920  0.2579  0.2725  0.3643
  0.3643  0.4830  0.4830  0.3401  0.3996  0.3996  0.4337  0.3771  0.3981

  free energy =  -0.143779033572E+04  energy without entropy=  -0.143773314923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0946
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4220: real time    3.4223
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5720: real time    3.6188

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3474819E-03  (-0.4963658E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.6887420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.2205  2.2205  1.9017  1.7010  1.4574  1.4574  1.2822  1.2822  1.2756  0.9846
  0.9846  0.7919  0.7919  0.7760  0.7760  0.7420  0.5907  0.5907  0.5508  0.5508
  0.2484  0.2874  0.2874  0.4292  0.4292  0.4314  0.4314  0.5128  0.2965  0.3798
  0.3798  0.3617  0.3925  0.3925  0.4017

  free energy =  -0.143779068320E+04  energy without entropy=  -0.143773345278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2974(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.1009
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2031: real time    2.2034
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2906: real time    2.3227

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3615513E-04  (-0.5231722E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.6887420 magnetization 

  free energy =  -0.143779071936E+04  energy without entropy=  -0.143773350214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.92185-17211.41287-16933.70752  -136.66257  -369.90806  -283.39906
  Hartree  2414.50240  2540.64712  2754.19258  -129.40788  -311.83652  -216.01304
  E(xc)   -3990.99692 -3990.92468 -3991.04456     0.60289    -0.07271    -0.89966
  Local    2654.95030  2372.16384  1889.85703   262.14189   680.98843   506.43331
  n-local -2678.86838 -2678.86838 -2678.86838     0.00000     0.00000     0.00000
  augment  1409.40182  1409.40182  1409.40182     0.00000     0.00000     0.00000
  Kinetic 10494.42562 10513.28541 10493.04441     8.39050    -0.16670    -4.03173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.13849   -21.33923   -32.75610     5.06483    -0.99556     2.08982
  in kB     -27.80235   -15.15850   -23.26856     3.59784    -0.70721     1.48452
  external pressure =      -22.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.45 kB
  Total+kin.    -8.871       1.299      -2.782       0.245      -2.314       1.951


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.79071936 eV

  energy  without entropy=    -1437.73350214  energy(sigma->0) =    -1437.77164695
 
 d Force =-0.2074058E+00[-0.342E+00,-0.726E-01]  d Energy =-0.2074844E+00 0.786E-04
 d Force =-0.1040171E+02[-0.126E+02,-0.816E+01]  d Ewald  =-0.1040229E+02 0.574E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1538


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.790719  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.392032 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5251: real time    0.6456
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4635.14       4562.16

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5011: real time   15.9830


--------------------------------------- Iteration   2975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7560: real time    3.7563
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9123

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2123527E+00  (-0.5049440E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6989339 magnetization 

  free energy =  -0.143757833045E+04  energy without entropy=  -0.143753711031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0814
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6245: real time    3.6248
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7550: real time    3.8011

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9220628E-02  (-0.9838913E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6977048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.2721  2.1360  1.9270  1.9270  1.5424  1.3636  1.3636  1.1164  1.1164  1.0381
  1.0381  0.8628  0.8628  0.9016  0.9016  0.7472  0.6408  0.6408  0.5690  0.5690
  0.4573  0.4573  0.5251  0.5251  0.2912  0.2912  0.2524  0.2524  0.4421  0.4421
  0.4044  0.4044  0.4353  0.3537  0.3763  0.3799  0.4035

  free energy =  -0.143758755108E+04  energy without entropy=  -0.143754633317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0743
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4483: real time    3.4487
       DOS:  cpu time    0.0020: real time    0.0045
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5784: real time    3.6249

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4027745E-03  (-0.5165220E-03)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6981919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.3258  2.0931  1.9979  1.9979  1.5975  1.3224  1.3224  1.1746  1.1746  0.8840
  0.8840  0.9565  0.9565  0.9769  0.9769  0.7506  0.6877  0.6877  0.6049  0.6049
  0.4207  0.4207  0.5019  0.5019  0.5119  0.5119  0.2417  0.2842  0.2842  0.2715
  0.3627  0.3627  0.4489  0.4033  0.4033  0.3776  0.3776  0.3986

  free energy =  -0.143758795386E+04  energy without entropy=  -0.143754665444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2975(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0861
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2056: real time    2.2058
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2816: real time    2.3142

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3114287E-04  (-0.5208204E-04)
 number of electron     896.0000074 magnetization 
 augmentation part      199.6981919 magnetization 

  free energy =  -0.143758798500E+04  energy without entropy=  -0.143754669581E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0409
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17354.97013-17208.27036-16937.81742  -142.34878  -365.97355  -279.28340
  Hartree  2423.05567  2546.75800  2750.21491  -131.15211  -309.82687  -214.68203
  E(xc)   -3991.09804 -3990.93589 -3991.32361     0.74479    -0.23092    -1.14570
  Local    2634.89944  2362.99342  1899.44901   268.10240   675.71232   501.58002
  n-local -2680.18651 -2680.18651 -2680.18651     0.00000     0.00000     0.00000
  augment  1409.30286  1409.30286  1409.30286     0.00000     0.00000     0.00000
  Kinetic 10496.01259 10514.19500 10493.71052     9.14728    -0.05799    -3.94570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.61559   -21.77497   -32.28173     4.49358    -0.37701     2.52320
  in kB     -27.43090   -15.46803   -22.93159     3.19205    -0.26781     1.79238
  external pressure =      -21.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.32 kB
  Total+kin.    -8.431       0.925      -2.447       0.026      -1.848       2.186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.58798500 eV

  energy  without entropy=    -1437.54669581  energy(sigma->0) =    -1437.57422194
 
 d Force =-0.2025853E+00[-0.337E+00,-0.677E-01]  d Energy =-0.2027344E+00 0.149E-03
 d Force =-0.1098406E+02[-0.132E+02,-0.876E+01]  d Ewald  =-0.1098462E+02 0.560E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.587985  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.189298 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5284: real time    0.6143
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4633.03       4562.30

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4598: real time   15.7922


--------------------------------------- Iteration   2976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0739
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7637: real time    3.7640
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8944: real time    3.9282

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2067327E+00  (-0.5230200E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7086521 magnetization 

  free energy =  -0.143738122114E+04  energy without entropy=  -0.143735652415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1155
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6331: real time    3.6334
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8110: real time    3.8439

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1020634E-01  (-0.1083067E-01)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7059386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.2592  2.0467  2.0467  2.0710  1.3927  1.2406  1.2406  1.0426  1.0426  1.1234
  0.8704  0.8704  0.7792  0.7792  0.6451  0.6451  0.6777  0.6145  0.6145  0.5092
  0.5092  0.4573  0.4573  0.3134  0.3134  0.2618  0.3139  0.3533  0.3533  0.4196
  0.4196  0.3736  0.4063  0.4063  0.4307

  free energy =  -0.143739142748E+04  energy without entropy=  -0.143736681329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4361: real time    3.4364
       DOS:  cpu time    0.0019: real time    0.0051
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5742: real time    3.6039

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4547600E-03  (-0.5559228E-03)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7060436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.2355  2.0724  2.0146  2.0146  1.4000  1.2677  1.2677  1.1493  1.0663  1.0663
  0.9253  0.9253  0.8177  0.8177  0.6621  0.6621  0.6441  0.6441  0.6490  0.4769
  0.4769  0.3973  0.3973  0.3235  0.3235  0.5248  0.2655  0.3473  0.3473  0.3142
  0.4678  0.4308  0.4308  0.3706  0.3966  0.3966

  free energy =  -0.143739188224E+04  energy without entropy=  -0.143736738252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2976(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0837
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2337: real time    2.2339
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2979: real time    2.3460

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3216500E-04  (-0.5612800E-04)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7060436 magnetization 

  free energy =  -0.143739191441E+04  energy without entropy=  -0.143736730365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5564: real time    0.5574
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.16264-17205.27678-16942.19515  -147.84373  -362.70178  -274.86132
  Hartree  2432.18740  2553.34108  2745.98704  -132.96063  -308.20101  -213.18956
  E(xc)   -3991.17854 -3990.95623 -3991.58491     0.87234    -0.39705    -1.38234
  Local    2613.43127  2353.47807  1909.57226   274.10389   671.47582   496.17079
  n-local -2681.47388 -2681.47388 -2681.47388     0.00000     0.00000     0.00000
  augment  1409.19343  1409.19343  1409.19343     0.00000     0.00000     0.00000
  Kinetic 10497.54081 10515.07046 10494.27684     9.87875     0.09620    -3.80968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.09363   -22.25533   -31.85585     4.05061     0.27218     2.92790
  in kB     -27.06012   -15.80926   -22.62907     2.87739     0.19335     2.07986
  external pressure =      -21.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.21 kB
  Total+kin.    -8.008       0.544      -2.153      -0.098      -1.353       2.422


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.39191441 eV

  energy  without entropy=    -1437.36730365  energy(sigma->0) =    -1437.38371082
 
 d Force =-0.1958878E+00[-0.330E+00,-0.614E-01]  d Energy =-0.1960706E+00 0.183E-03
 d Force =-0.1142283E+02[-0.136E+02,-0.923E+01]  d Ewald  =-0.1142340E+02 0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1885


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.391914  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.993227 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5209: real time    0.6245
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4630.64       4567.08

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5200: real time   15.9524


--------------------------------------- Iteration   2977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7819: real time    3.7823
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9158: real time    3.9422

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1989261E+00  (-0.5742152E-02)
 number of electron     896.0000164 magnetization 
 augmentation part      199.7143064 magnetization 

  free energy =  -0.143719295615E+04  energy without entropy=  -0.143718397276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0783
    SETDIJ:  cpu time    0.0276: real time    0.0278
     EDDAV:  cpu time    3.6364: real time    3.6370
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.8135

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1074830E-01  (-0.1136255E-01)
 number of electron     896.0000164 magnetization 
 augmentation part      199.7122569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.2374  2.0969  2.0297  2.0297  1.4435  1.3397  1.2648  1.2648  1.1379  1.1379
  0.9586  0.9586  0.8468  0.8468  0.6812  0.6812  0.6811  0.6811  0.6574  0.4589
  0.4589  0.4938  0.4938  0.5452  0.2517  0.3289  0.3289  0.3632  0.3632  0.3102
  0.3769  0.3769  0.4220  0.4220  0.3647  0.3815  0.4465  0.4301

  free energy =  -0.143720370445E+04  energy without entropy=  -0.143719501067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0689
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4108: real time    3.4110
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5415: real time    3.5769

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4664945E-03  (-0.5768804E-03)
 number of electron     896.0000164 magnetization 
 augmentation part      199.7129372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2465  2.1027  2.0331  2.0331  1.4195  1.4195  1.2615  1.2615  1.1507  1.1507
  0.8375  0.8375  0.8916  0.8916  0.6893  0.6893  0.7312  0.5731  0.5731  0.6404
  0.6404  0.4345  0.4345  0.4812  0.4812  0.2292  0.5402  0.3142  0.3142  0.3151
  0.3445  0.3445  0.3584  0.4083  0.4083  0.3837  0.4355  0.4355  0.4406

  free energy =  -0.143720417094E+04  energy without entropy=  -0.143719526243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2977(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2710: real time    2.2712
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3431: real time    2.3686

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4216995E-04  (-0.5913590E-04)
 number of electron     896.0000164 magnetization 
 augmentation part      199.7129372 magnetization 

  free energy =  -0.143720421311E+04  energy without entropy=  -0.143719544390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5584: real time    0.5588
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.58279-17202.39367-16946.93966  -152.96830  -360.00881  -270.13396
  Hartree  2442.24276  2559.84139  2741.53034  -134.60593  -306.99599  -211.34178
  E(xc)   -3991.22928 -3990.97366 -3991.81430     0.98772    -0.57196    -1.60757
  Local    2590.24390  2344.13400  1920.22322   279.73005   668.23438   490.00389
  n-local -2682.69905 -2682.69905 -2682.69905     0.00000     0.00000     0.00000
  augment  1409.10268  1409.10268  1409.10268     0.00000     0.00000     0.00000
  Kinetic 10499.02158 10515.91359 10494.79674    10.57071     0.29769    -3.62881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.53169   -22.70618   -31.43151     3.71425     0.95531     3.29177
  in kB     -26.66094   -16.12952   -22.32763     2.63845     0.67861     2.33834
  external pressure =      -21.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.08 kB
  Total+kin.    -7.569       0.207      -1.868      -0.146      -0.828       2.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.20421311 eV

  energy  without entropy=    -1437.19544390  energy(sigma->0) =    -1437.20129004
 
 d Force =-0.1873493E+00[-0.322E+00,-0.529E-01]  d Energy =-0.1877013E+00 0.352E-03
 d Force =-0.1171822E+02[-0.139E+02,-0.955E+01]  d Ewald  =-0.1171880E+02 0.580E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0174

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.204213  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.805526 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5484: real time    0.7242
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4627.69       4566.66

    ORTHCH:  cpu time    0.2626: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5500: real time   16.0251


--------------------------------------- Iteration   2978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0704
    SETDIJ:  cpu time    0.0244: real time    0.0580
     EDDAV:  cpu time    3.7036: real time    3.7040
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8319: real time    3.8965

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1883864E+00  (-0.5164999E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7210973 magnetization 

  free energy =  -0.143701578456E+04  energy without entropy=  -0.143702035252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0604: real time    0.1180
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    3.6191: real time    3.6194
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.8317

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9964220E-02  (-0.1058057E-01)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7184244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2780  2.0460  1.8877  1.8877  1.3571  1.3571  1.2083  1.0830  1.0830  0.9601
  0.9601  0.7929  0.7929  0.8477  0.6942  0.6942  0.5980  0.5980  0.6640  0.1644
  0.4622  0.4622  0.2260  0.4716  0.4716  0.3183  0.3183  0.3805  0.3805  0.3645
  0.3645  0.4770  0.3845  0.4096  0.4325  0.4325

  free energy =  -0.143702574878E+04  energy without entropy=  -0.143703064657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0690
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4783: real time    3.4786
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6103: real time    3.6430

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4472192E-03  (-0.5363029E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7190211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2986  2.0447  1.9032  1.9032  1.3518  1.3518  1.2240  1.0179  1.0179  1.0463
  1.0463  0.8816  0.8816  0.8360  0.7053  0.7053  0.6210  0.6210  0.5280  0.5280
  0.1643  0.6176  0.2237  0.4324  0.4324  0.3095  0.3095  0.3745  0.3745  0.4565
  0.4565  0.4485  0.4485  0.3767  0.3767  0.4069  0.3735

  free energy =  -0.143702619599E+04  energy without entropy=  -0.143703085482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2978(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0653
    SETDIJ:  cpu time    0.0254: real time    0.0271
     EDDAV:  cpu time    2.2476: real time    2.2478
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3106: real time    2.3424

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3727438E-04  (-0.5327299E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.7190211 magnetization 

  free energy =  -0.143702623327E+04  energy without entropy=  -0.143703089814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17314.31642-17199.56353-16952.16160  -157.54978  -357.79011  -265.10252
  Hartree  2452.85790  2566.27891  2736.62288  -136.28335  -306.10781  -209.22053
  E(xc)   -3991.25089 -3990.99377 -3992.01746     1.09179    -0.75433    -1.81700
  Local    2565.75999  2334.84614  1931.66960   285.05401   665.77872   483.16538
  n-local -2683.79512 -2683.79512 -2683.79512     0.00000     0.00000     0.00000
  augment  1409.01980  1409.01980  1409.01980     0.00000     0.00000     0.00000
  Kinetic 10500.35839 10516.66085 10495.26559    11.20961     0.52334    -3.42748
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.99783   -23.17819   -31.02778     3.52228     1.64981     3.59784
  in kB     -26.28171   -16.46482   -22.04084     2.50208     1.17196     2.55576
  external pressure =      -21.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -2.96 kB
  Total+kin.    -7.163      -0.121      -1.609      -0.093      -0.289       2.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02623327 eV

  energy  without entropy=    -1437.03089814  energy(sigma->0) =    -1437.02778823
 
 d Force =-0.1775381E+00[-0.312E+00,-0.432E-01]  d Energy =-0.1779798E+00 0.442E-03
 d Force =-0.1187381E+02[-0.140E+02,-0.973E+01]  d Ewald  =-0.1187441E+02 0.607E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.026233  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.627546 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5368: real time    0.6467
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4626.28       4570.03

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4879: real time   15.9367


--------------------------------------- Iteration   2979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0679
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7084: real time    3.7088
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0604
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8386: real time    3.8694

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1761288E+00  (-0.4385108E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7247810 magnetization 

  free energy =  -0.143685006716E+04  energy without entropy=  -0.143686447572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0733
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6334: real time    3.6340
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7629: real time    3.8010

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8821312E-02  (-0.9401363E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7224546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2135  2.0803  1.8440  1.8440  1.6188  1.2892  1.2892  1.0496  1.0496  1.1391
  0.9862  0.9862  1.0096  0.8243  0.7301  0.7301  0.6081  0.6081  0.6056  0.6056
  0.6810  0.1652  0.4341  0.4341  0.2405  0.5189  0.3095  0.3362  0.3362  0.3789
  0.3789  0.4508  0.4508  0.4783  0.3537  0.4350  0.3836  0.4028  0.4028

  free energy =  -0.143685888847E+04  energy without entropy=  -0.143687335646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0739
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4084: real time    3.4095
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5469: real time    3.5777

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3750352E-03  (-0.4654866E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7223813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.1568  2.1568  1.7034  1.7034  1.4998  1.4998  1.0664  1.0594  1.0594  0.9954
  0.9954  0.7457  0.7457  0.6928  0.6928  0.1580  0.7225  0.5782  0.5782  0.6565
  0.3982  0.3982  0.2510  0.4420  0.4420  0.3383  0.3383  0.4957  0.4551  0.4551
  0.3430  0.4250  0.3960  0.3960  0.3791

  free energy =  -0.143685926351E+04  energy without entropy=  -0.143687385265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2979(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0672
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1635: real time    2.1637
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2262: real time    2.2583

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3711047E-04  (-0.5279830E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7223813 magnetization 

  free energy =  -0.143685930062E+04  energy without entropy=  -0.143687377260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0435: real time    0.0436
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.45704-17196.71268-16957.97831  -161.43006  -355.92534  -259.77062
  Hartree  2463.83839  2572.77803  2731.10037  -137.89961  -305.38577  -206.77232
  E(xc)   -3991.24480 -3991.01142 -3992.19219     1.18659    -0.94209    -2.00640
  Local    2540.24223  2325.40565  1944.13702   289.85191   663.80144   475.60404
  n-local -2684.71443 -2684.71443 -2684.71443     0.00000     0.00000     0.00000
  augment  1408.93641  1408.93641  1408.93641     0.00000     0.00000     0.00000
  Kinetic 10501.52771 10517.25970 10495.71139    11.77743     0.76073    -3.21525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.50301   -23.69022   -30.63123     3.48626     2.30897     3.83944
  in kB     -25.93022   -16.82854   -21.75914     2.47650     1.64020     2.72738
  external pressure =      -21.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -2.87 kB
  Total+kin.    -6.795      -0.454      -1.367       0.066       0.231       3.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.85930062 eV

  energy  without entropy=    -1436.87377260  energy(sigma->0) =    -1436.86412461
 
 d Force =-0.1665318E+00[-0.301E+00,-0.323E-01]  d Energy =-0.1669327E+00 0.401E-03
 d Force =-0.1189355E+02[-0.140E+02,-0.977E+01]  d Ewald  =-0.1189414E+02 0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1445


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.859301  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.460613 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5415: real time    0.6339
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4628.95       4573.27

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3488: real time   15.7477


--------------------------------------- Iteration   2980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7394: real time    3.7405
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8696: real time    3.8993

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1632750E+00  (-0.3972292E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7273508 magnetization 

  free energy =  -0.143669598850E+04  energy without entropy=  -0.143671581650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0971
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6519: real time    3.6532
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0591: real time    0.0599
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8464

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8018367E-02  (-0.8607896E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7266127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.1382  2.1382  1.7515  1.7515  1.5151  1.5151  1.0627  1.0627  1.1083  1.0795
  1.0795  0.7083  0.7083  0.7300  0.7300  0.7229  0.7229  0.7176  0.5455  0.5455
  0.1634  0.4483  0.4483  0.5356  0.2805  0.2805  0.3807  0.3807  0.4924  0.4469
  0.4469  0.4271  0.3640  0.3640  0.3922  0.3922  0.3598

  free energy =  -0.143670400687E+04  energy without entropy=  -0.143672373188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0692
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4086: real time    3.4089
       DOS:  cpu time    0.0020: real time    0.0101
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5494: real time    3.5808

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2973909E-03  (-0.4248566E-03)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7263494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0128  2.0128  1.8333  1.8333  1.4730  1.4730  1.1978  1.0777  1.0777  1.0920
  1.0920  0.7710  0.7710  0.7368  0.7368  0.7187  0.7187  0.7160  0.5740  0.5740
  0.1658  0.4469  0.4469  0.4236  0.4236  0.2918  0.2918  0.5273  0.5042  0.3594
  0.3594  0.4409  0.4409  0.3733  0.3733  0.3684  0.4152  0.3988

  free energy =  -0.143670430426E+04  energy without entropy=  -0.143672428959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2980(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0819
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1617: real time    2.1619
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2298: real time    2.2712

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2108947E-04  (-0.4104293E-04)
 number of electron     895.9999881 magnetization 
 augmentation part      199.7263494 magnetization 

  free energy =  -0.143670432535E+04  energy without entropy=  -0.143672429529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0035
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.10859-17193.75150-16964.50428  -164.47169  -354.28340  -254.14690
  Hartree  2475.43666  2578.99670  2725.47236  -139.33901  -304.80778  -204.00449
  E(xc)   -3991.20436 -3991.02332 -3992.33341     1.27574    -1.13207    -2.17982
  Local    2513.61011  2316.15482  1957.25415   293.88514   662.17824   467.30348
  n-local -2685.44990 -2685.44990 -2685.44990     0.00000     0.00000     0.00000
  augment  1408.86835  1408.86835  1408.86835     0.00000     0.00000     0.00000
  Kinetic 10502.52057 10517.69432 10496.13664    12.24875     0.96374    -2.97888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.95864   -24.14199   -30.18756     3.59893     2.91872     3.99339
  in kB     -25.54351   -17.14946   -21.44398     2.55653     2.07334     2.83673
  external pressure =      -21.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.74 kB
  Total+kin.    -6.401      -0.720      -1.106       0.324       0.719       3.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70432535 eV

  energy  without entropy=    -1436.72429529  energy(sigma->0) =    -1436.71098200
 
 d Force =-0.1547383E+00[-0.289E+00,-0.206E-01]  d Energy =-0.1549753E+00 0.237E-03
 d Force =-0.1178312E+02[-0.139E+02,-0.968E+01]  d Ewald  =-0.1178372E+02 0.597E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1254


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.704325  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.305638 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5435: real time    0.6883
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4630.64       4576.50

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3978: real time   15.8233


--------------------------------------- Iteration   2981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7020: real time    3.7023
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8331: real time    3.8603

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1514181E+00  (-0.3891810E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.7318468 magnetization 

  free energy =  -0.143655288618E+04  energy without entropy=  -0.143657373917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0728
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6481: real time    3.6484
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7773: real time    3.8158

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7982803E-02  (-0.8618881E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7262739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1973  2.1973  1.7145  1.7145  1.4110  1.3636  1.3636  1.0397  1.0397  0.9598
  0.9598  0.9334  0.7261  0.7261  0.6075  0.6075  0.4702  0.4702  0.5742  0.5742
  0.4231  0.4231  0.3093  0.3093  0.3080  0.3080  0.3432  0.3432  0.4552  0.4552
  0.5018  0.3608  0.3866  0.4070  0.4425

  free energy =  -0.143656086898E+04  energy without entropy=  -0.143658188240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0722
    SETDIJ:  cpu time    0.0255: real time    0.0295
     EDDAV:  cpu time    3.4616: real time    3.4619
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5895: real time    3.6318

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3228880E-03  (-0.4607081E-03)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7273547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.1960  2.1960  1.7151  1.7151  1.4144  1.3863  1.3863  1.0778  1.0778  1.0230
  1.0230  0.9161  0.7582  0.7582  0.6181  0.6181  0.4977  0.4977  0.5911  0.5911
  0.4359  0.4359  0.2482  0.4162  0.4162  0.4423  0.4423  0.3402  0.3402  0.3264
  0.3264  0.4006  0.4006  0.4455  0.4025  0.4025

  free energy =  -0.143656119187E+04  energy without entropy=  -0.143658224919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2981(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0793
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2136: real time    2.2138
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2931: real time    2.3204

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.8007890E-05  (-0.5065532E-04)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7273547 magnetization 

  free energy =  -0.143656119988E+04  energy without entropy=  -0.143658221083E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5597: real time    0.5696
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0423: real time    0.0460
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.38903-17190.58310-16971.84287  -166.56148  -352.72866  -248.24510
  Hartree  2487.49748  2585.35359  2719.21788  -140.36152  -304.19460  -200.83609
  E(xc)   -3991.14179 -3991.03817 -3992.45294     1.35740    -1.31651    -2.33035
  Local    2486.12167  2306.52835  1971.58924   296.75357   660.58149   458.22004
  n-local -2685.97785 -2685.97785 -2685.97785     0.00000     0.00000     0.00000
  augment  1408.79996  1408.79996  1408.79996     0.00000     0.00000     0.00000
  Kinetic 10503.30026 10517.91424 10496.52640    12.60612     1.09428    -2.74516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.42077   -24.63445   -29.77166     3.79409     3.43599     4.06333
  in kB     -25.16144   -17.49928   -21.14854     2.69516     2.44078     2.88642
  external pressure =      -21.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.63 kB
  Total+kin.    -6.019      -0.991      -0.881       0.632       1.146       3.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.56119988 eV

  energy  without entropy=    -1436.58221083  energy(sigma->0) =    -1436.56820353
 
 d Force =-0.1428955E+00[-0.277E+00,-0.861E-02]  d Energy =-0.1431255E+00 0.230E-03
 d Force =-0.1154903E+02[-0.136E+02,-0.947E+01]  d Ewald  =-0.1154959E+02 0.557E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1166


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.561200  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.162512 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5218: real time    0.5966
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4631.48       4577.62

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4287: real time   15.8069


--------------------------------------- Iteration   2982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0764
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7313: real time    3.7316
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8600: real time    3.8982

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1417213E+00  (-0.4681355E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7303488 magnetization 

  free energy =  -0.143641947061E+04  energy without entropy=  -0.143643788383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0792
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6472: real time    3.6475
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7873: real time    3.8207

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8952521E-02  (-0.9586271E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7243633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.1733  2.1733  1.6765  1.6765  1.5077  1.5077  1.4411  1.0975  1.0975  1.0357
  1.0357  1.0051  0.8099  0.8099  0.6863  0.6863  0.6052  0.6052  0.4403  0.4403
  0.2517  0.4386  0.4386  0.5305  0.5305  0.5361  0.3753  0.3753  0.2961  0.3518
  0.3518  0.3422  0.4028  0.4028  0.4002  0.4083  0.4385  0.4667

  free energy =  -0.143642842313E+04  energy without entropy=  -0.143644690470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0704
    SETDIJ:  cpu time    0.0254: real time    0.0266
     EDDAV:  cpu time    3.3761: real time    3.3764
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5066: real time    3.5435

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3657714E-03  (-0.5058753E-03)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7258320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.2338  2.2338  1.7831  1.6654  1.6654  1.4779  1.3813  1.1357  1.1357  1.1066
  1.1066  0.9558  0.8281  0.8281  0.7243  0.7243  0.6427  0.6427  0.1789  0.4472
  0.4472  0.5438  0.5438  0.4141  0.4141  0.4391  0.4391  0.4781  0.4781  0.2979
  0.3929  0.3929  0.3500  0.3500  0.4281  0.3688  0.3887  0.3887  0.3966

  free energy =  -0.143642878890E+04  energy without entropy=  -0.143644744559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2982(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0687
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2381: real time    2.2386
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3094: real time    2.3348

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3511342E-04  (-0.5538706E-04)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7258320 magnetization 

  free energy =  -0.143642882401E+04  energy without entropy=  -0.143644738953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.42893-17187.10621-16980.07846  -167.61691  -351.12454  -242.08665
  Hartree  2499.83522  2591.50290  2712.51070  -141.18806  -303.31269  -197.28293
  E(xc)   -3991.06965 -3991.06071 -3992.56021     1.43139    -1.49446    -2.46269
  Local    2458.00010  2296.73346  1986.98965   298.59657   658.60561   448.32332
  n-local -2686.26585 -2686.26585 -2686.26585     0.00000     0.00000     0.00000
  augment  1408.70020  1408.70020  1408.70020     0.00000     0.00000     0.00000
  Kinetic 10503.88691 10517.91742 10496.86425    12.84792     1.11950    -2.46798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.97348   -25.21026   -29.47119     4.07092     3.79343     4.02307
  in kB     -24.84370   -17.90832   -20.93510     2.89181     2.69469     2.85782
  external pressure =      -21.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.59 kB
  Total+kin.    -5.708      -1.298      -0.754       0.987       1.464       3.361


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.42882401 eV

  energy  without entropy=    -1436.44738953  energy(sigma->0) =    -1436.43501252
 
 d Force =-0.1319650E+00[-0.267E+00, 0.279E-02]  d Energy =-0.1323759E+00 0.411E-03
 d Force =-0.1120050E+02[-0.133E+02,-0.914E+01]  d Ewald  =-0.1120101E+02 0.513E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1123


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.428824  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.030137 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5295: real time    0.6570
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4633.88       4578.61

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4165: real time   15.7812


--------------------------------------- Iteration   2983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7119: real time    3.7123
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8719

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1329953E+00  (-0.4995671E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7242771 magnetization 

  free energy =  -0.143629579365E+04  energy without entropy=  -0.143630929907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0848
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.6763: real time    3.6807
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8609

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9706138E-02  (-0.1041143E-01)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7237394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.0306  2.0306  1.9817  1.4606  1.4606  1.3458  1.3458  1.1726  1.0507  1.0507
  0.9819  0.9819  0.7425  0.7425  0.5820  0.5820  0.4745  0.4745  0.5814  0.5814
  0.4639  0.4639  0.5144  0.5144  0.3269  0.3269  0.3112  0.3112  0.3921  0.3921
  0.3372  0.3602  0.3602  0.3656  0.4249  0.4249

  free energy =  -0.143630549978E+04  energy without entropy=  -0.143631897447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0855
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3671: real time    3.3674
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0600
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5122: real time    3.5483

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3937881E-03  (-0.5327070E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7241334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.0332  2.0332  1.9607  1.3876  1.3876  1.4061  1.3560  1.3560  1.0467  1.0467
  0.9770  0.9770  0.7506  0.7506  0.6390  0.6390  0.4855  0.4855  0.5786  0.5786
  0.4883  0.4883  0.3099  0.3099  0.5020  0.4377  0.4377  0.3309  0.3309  0.3518
  0.3518  0.4100  0.4100  0.4297  0.4297  0.3639  0.3736

  free energy =  -0.143630589357E+04  energy without entropy=  -0.143631949060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2983(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0831
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2606: real time    2.2608
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3238: real time    2.3705

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3733645E-04  (-0.5776099E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7241334 magnetization 

  free energy =  -0.143630593091E+04  energy without entropy=  -0.143631949299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5681: real time    0.5684
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.37213-17183.22659-16989.26598  -167.58894  -349.33870  -235.70175
  Hartree  2512.12777  2597.78066  2705.14529  -141.67056  -302.41169  -193.40740
  E(xc)   -3990.96783 -3991.08268 -3992.63649     1.49997    -1.66429    -2.56990
  Local    2429.81737  2286.39458  2003.80093   299.24515   656.43227   437.75106
  n-local -2686.38467 -2686.38467 -2686.38467     0.00000     0.00000     0.00000
  augment  1408.61469  1408.61469  1408.61469     0.00000     0.00000     0.00000
  Kinetic 10504.32348 10517.79865 10497.16475    12.96542     1.00831    -2.18124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.47279   -25.73682   -29.19295     4.45104     4.02589     3.89078
  in kB     -24.48803   -18.28236   -20.73745     3.16183     2.85982     2.76385
  external pressure =      -21.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.52 kB
  Total+kin.    -5.367      -1.547      -0.661       1.402       1.695       3.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30593091 eV

  energy  without entropy=    -1436.31949299  energy(sigma->0) =    -1436.31045160
 
 d Force =-0.1224696E+00[-0.258E+00, 0.126E-01]  d Energy =-0.1228931E+00 0.423E-03
 d Force =-0.1074866E+02[-0.128E+02,-0.871E+01]  d Ewald  =-0.1074906E+02 0.403E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.305931  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.907243 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5403: real time    0.6200
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4632.05       4578.47

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4670: real time   15.8036


--------------------------------------- Iteration   2984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1018
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7764: real time    3.7768
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9059: real time    3.9691

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1265224E+00  (-0.5443063E-02)
 number of electron     896.0000239 magnetization 
 augmentation part      199.7251053 magnetization 

  free energy =  -0.143617937118E+04  energy without entropy=  -0.143618614434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6214: real time    3.6217
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7516: real time    3.7884

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1092964E-01  (-0.1170654E-01)
 number of electron     896.0000239 magnetization 
 augmentation part      199.7201049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.0674  2.0164  2.0164  1.7392  1.7392  1.3159  1.3159  1.0830  1.0200  1.0200
  1.0045  1.0045  0.7911  0.7911  0.7575  0.7575  0.5030  0.5030  0.6271  0.5287
  0.5287  0.5405  0.5405  0.4388  0.4388  0.3391  0.3391  0.2804  0.3083  0.3876
  0.3876  0.3542  0.3542  0.3603  0.4362  0.4362  0.4227  0.4227  0.4228

  free energy =  -0.143619030082E+04  energy without entropy=  -0.143619742495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0762
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3795: real time    3.3799
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5096: real time    3.5504

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4151184E-03  (-0.6082548E-03)
 number of electron     896.0000239 magnetization 
 augmentation part      199.7209725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.0389  1.9284  1.9284  1.7056  1.7056  1.3232  1.0444  1.0444  1.0560  1.0560
  0.7652  0.7652  0.8175  0.6332  0.6332  0.6435  0.6435  0.4994  0.4994  0.2545
  0.2545  0.4472  0.4472  0.4672  0.4672  0.3505  0.3505  0.4912  0.4912  0.3788
  0.3788  0.3554  0.3854  0.4582  0.4582

  free energy =  -0.143619071594E+04  energy without entropy=  -0.143619775174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2984(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0848
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.3452: real time    2.3455
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4083: real time    2.4569

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2775223E-04  (-0.6486133E-04)
 number of electron     896.0000239 magnetization 
 augmentation part      199.7209725 magnetization 

  free energy =  -0.143619074369E+04  energy without entropy=  -0.143619786681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.37412-17178.85968-16999.42747  -166.46244  -347.24722  -229.12741
  Hartree  2524.65306  2603.75017  2697.18823  -141.98225  -301.24239  -189.14456
  E(xc)   -3990.84894 -3991.10582 -3992.68759     1.56095    -1.82089    -2.66045
  Local    2401.42132  2275.89423  2022.02198   298.80899   653.66839   426.45310
  n-local -2686.35914 -2686.35914 -2686.35914     0.00000     0.00000     0.00000
  augment  1408.54701  1408.54701  1408.54701     0.00000     0.00000     0.00000
  Kinetic 10504.62243 10517.53600 10497.38845    12.95873     0.74331    -1.83219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.96985   -26.22870   -28.96001     4.88398     4.10120     3.68849
  in kB     -24.13076   -18.63177   -20.57198     3.46937     2.91332     2.62015
  external pressure =      -21.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.46 kB
  Total+kin.    -5.032      -1.747      -0.616       1.841       1.818       3.359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.19074369 eV

  energy  without entropy=    -1436.19786681  energy(sigma->0) =    -1436.19311806
 
 d Force =-0.1146309E+00[-0.250E+00, 0.207E-01]  d Energy =-0.1151872E+00 0.556E-03
 d Force =-0.1020324E+02[-0.122E+02,-0.818E+01]  d Ewald  =-0.1020352E+02 0.278E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.190744  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.792056 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5498: real time    0.6693
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4630.92       4579.31

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5427: real time   16.0313


--------------------------------------- Iteration   2985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0762
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7144: real time    3.7148
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8452: real time    3.8812

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1200693E+00  (-0.4566637E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.7217560 magnetization 

  free energy =  -0.143607064660E+04  energy without entropy=  -0.143607062502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0722
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6723: real time    3.6726
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8400

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9561267E-02  (-0.1022981E-01)
 number of electron     896.0000378 magnetization 
 augmentation part      199.7175011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.0842  1.9292  1.9292  1.7411  1.7411  1.1290  1.1290  1.1370  0.9980  0.9980
  0.9446  0.9446  0.6184  0.6184  0.7019  0.7019  0.6922  0.6116  0.6116  0.5002
  0.5002  0.2352  0.2352  0.3602  0.3602  0.4288  0.4288  0.3571  0.3571  0.3727
  0.3727  0.4585  0.4585  0.4055  0.4899  0.4899  0.4697

  free energy =  -0.143608020787E+04  energy without entropy=  -0.143608054535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0781
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3731: real time    3.3734
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5164: real time    3.5459

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3730578E-03  (-0.5151396E-03)
 number of electron     896.0000378 magnetization 
 augmentation part      199.7186072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.0973  1.9239  1.9239  1.7768  1.7768  1.2134  1.2134  1.0413  1.0413  1.0287
  1.0287  0.9553  0.6340  0.6340  0.7168  0.7168  0.5044  0.5044  0.6417  0.6223
  0.6223  0.2228  0.2228  0.3494  0.3494  0.4234  0.4234  0.3832  0.3832  0.4666
  0.4666  0.3455  0.3792  0.3792  0.4744  0.4518  0.4358  0.4048

  free energy =  -0.143608058092E+04  energy without entropy=  -0.143608061499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2985(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0972
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    2.2333: real time    2.2336
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2972: real time    2.3590

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2712772E-04  (-0.5788245E-04)
 number of electron     896.0000378 magnetization 
 augmentation part      199.7186072 magnetization 

  free energy =  -0.143608060805E+04  energy without entropy=  -0.143608075597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17204.59448-17173.94294-17010.54954  -164.25666  -344.73847  -222.40513
  Hartree  2536.94089  2609.82724  2688.52853  -141.85552  -299.76470  -184.48477
  E(xc)   -3990.70906 -3991.13011 -3992.71264     1.61757    -1.96081    -2.73001
  Local    2373.48784  2264.77310  2041.77725   297.03297   650.17702   414.49385
  n-local -2686.20924 -2686.20924 -2686.20924     0.00000     0.00000     0.00000
  augment  1408.50515  1408.50515  1408.50515     0.00000     0.00000     0.00000
  Kinetic 10504.80726 10517.19715 10497.55144    12.82721     0.32400    -1.43880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.40312   -26.61113   -28.74053     5.36557     4.03704     3.43514
  in kB     -23.72818   -18.90344   -20.41607     3.81148     2.86774     2.44018
  external pressure =      -21.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.37 kB
  Total+kin.    -4.660      -1.848      -0.596       2.298       1.844       3.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.08060805 eV

  energy  without entropy=    -1436.08075597  energy(sigma->0) =    -1436.08065736
 
 d Force =-0.1094654E+00[-0.246E+00, 0.271E-01]  d Energy =-0.1101356E+00 0.670E-03
 d Force =-0.9574216E+01[-0.116E+02,-0.756E+01]  d Ewald  =-0.9574341E+01 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.080608  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.681921 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5391: real time    0.5938
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4625.86       4580.86

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4487: real time   15.7405


--------------------------------------- Iteration   2986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0711
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7514: real time    3.7518
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9135

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1186928E+00  (-0.4814511E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7212128 magnetization 

  free energy =  -0.143596188813E+04  energy without entropy=  -0.143595575388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0733
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6960: real time    3.6964
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8371: real time    3.8654

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1025586E-01  (-0.1093239E-01)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7158999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7572
  2.1090  1.8476  1.8476  1.6862  1.2510  1.2510  1.0938  1.0938  1.1133  0.8863
  0.8863  0.6115  0.6115  0.6697  0.6697  0.6833  0.6833  0.6656  0.4898  0.4898
  0.3110  0.3110  0.2867  0.2867  0.4318  0.4318  0.3454  0.3454  0.4486  0.4486
  0.4622  0.4622  0.4372  0.4372  0.4175

  free energy =  -0.143597214399E+04  energy without entropy=  -0.143596610994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0728
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3345: real time    3.3348
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4643: real time    3.5017

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3809608E-03  (-0.5703326E-03)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7181282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  2.0653  1.8513  1.8513  1.6856  1.2634  1.2634  1.1510  1.1510  1.1127  0.8889
  0.8889  0.6228  0.6228  0.6916  0.6916  0.7245  0.7245  0.4648  0.4648  0.5557
  0.5557  0.3253  0.3253  0.2909  0.2909  0.4304  0.4304  0.3451  0.3451  0.4264
  0.4264  0.4844  0.4558  0.4558  0.4328  0.4328

  free energy =  -0.143597252495E+04  energy without entropy=  -0.143596616945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2986(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0777
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3511: real time    2.3516
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4249: real time    2.4569

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2861349E-04  (-0.6488322E-04)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7181282 magnetization 

  free energy =  -0.143597255356E+04  energy without entropy=  -0.143596635131E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.19472-17168.43968-17022.58007  -161.02164  -341.71549  -215.58107
  Hartree  2549.40842  2615.58512  2679.37701  -141.42591  -297.81602  -179.40098
  E(xc)   -3990.54688 -3991.14872 -3992.70519     1.66786    -2.08592    -2.78132
  Local    2345.76655  2253.45532  2062.90176   294.07438   645.67206   401.86122
  n-local -2686.00043 -2686.00043 -2686.00043     0.00000     0.00000     0.00000
  augment  1408.51648  1408.51648  1408.51648     0.00000     0.00000     0.00000
  Kinetic 10504.94519 10516.85618 10497.67344    12.59550    -0.22821    -0.97200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.73688   -26.80722   -28.44849     5.89020     3.82642     3.12585
  in kB     -23.25491   -19.04273   -20.20862     4.18415     2.71813     2.22047
  external pressure =      -20.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.19 kB
  Total+kin.    -4.227      -1.796      -0.537       2.769       1.769       3.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.97255356 eV

  energy  without entropy=    -1435.96635131  energy(sigma->0) =    -1435.97048614
 
 d Force =-0.1075283E+00[-0.245E+00, 0.297E-01]  d Energy =-0.1080545E+00 0.526E-03
 d Force =-0.8872799E+01[-0.109E+02,-0.687E+01]  d Ewald  =-0.8872742E+01-0.565E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1559


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.972554  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.573866 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5365: real time    0.7108
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4625.72       4580.72

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5894: real time   16.0274


--------------------------------------- Iteration   2987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0838
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7551: real time    3.7554
       DOS:  cpu time    0.0021: real time    0.0061
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9400

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1188806E+00  (-0.5576154E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7209558 magnetization 

  free energy =  -0.143585364432E+04  energy without entropy=  -0.143584163945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0945
    SETDIJ:  cpu time    0.0267: real time    0.0277
     EDDAV:  cpu time    3.6386: real time    3.6399
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7838: real time    3.8256

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1023433E-01  (-0.1100574E-01)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7127025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  1.9713  1.8915  1.8915  1.6788  1.3152  1.3152  1.2163  1.2163  1.0189  0.7115
  0.7115  0.9114  0.9114  0.7941  0.7941  0.6779  0.6779  0.6067  0.6067  0.4607
  0.4607  0.5905  0.3250  0.3250  0.4317  0.4317  0.3011  0.3011  0.4807  0.4807
  0.4239  0.4239  0.3208  0.3464  0.3464  0.4401  0.4401  0.4055

  free energy =  -0.143586387865E+04  energy without entropy=  -0.143585232063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1053
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3214: real time    3.3217
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4528: real time    3.5217

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4417619E-03  (-0.5723931E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7154904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  1.9485  1.8795  1.8795  1.6727  1.3730  1.3730  1.2738  1.2738  0.9954  0.9954
  0.7722  0.7722  0.8070  0.8070  0.7969  0.6285  0.6285  0.6455  0.6455  0.4696
  0.4696  0.3240  0.3240  0.5198  0.5198  0.5343  0.5343  0.4119  0.4119  0.3042
  0.3042  0.4376  0.4376  0.3141  0.3520  0.3520  0.4427  0.4427  0.3952

  free energy =  -0.143586432042E+04  energy without entropy=  -0.143585255170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2987(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0730
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2952: real time    2.2961
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3586: real time    2.3967

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3137307E-04  (-0.6885646E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.7154904 magnetization 

  free energy =  -0.143586435179E+04  energy without entropy=  -0.143585280018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2055: real time    0.2055
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.32834-17162.34367-17035.43234  -156.83841  -338.09699  -208.70300
  Hartree  2561.53990  2621.28144  2669.97856  -140.62781  -295.55086  -174.27937
  E(xc)   -3990.38101 -3991.17897 -3992.67930     1.70981    -2.19161    -2.81398
  Local    2318.93273  2241.67751  2085.05579   289.89556   640.22756   389.07284
  n-local -2685.76410 -2685.76410 -2685.76410     0.00000     0.00000     0.00000
  augment  1408.53061  1408.53061  1408.53061     0.00000     0.00000     0.00000
  Kinetic 10504.98712 10516.51802 10497.69837    12.27685    -0.89218    -0.43188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.11458   -26.91064   -28.24388     6.41600     3.49592     2.84462
  in kB     -22.81286   -19.11619   -20.06327     4.55766     2.48335     2.02070
  external pressure =      -20.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.02 kB
  Total+kin.    -3.837      -1.659      -0.549       3.222       1.611       3.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86435179 eV

  energy  without entropy=    -1435.85280018  energy(sigma->0) =    -1435.86050125
 
 d Force =-0.1077572E+00[-0.245E+00, 0.297E-01]  d Energy =-0.1082018E+00 0.445E-03
 d Force =-0.8110646E+01[-0.101E+02,-0.611E+01]  d Ewald  =-0.8110405E+01-0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1372


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.864352  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.465664 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5340: real time    0.6364
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36840.09 KBytes
  max/ min on nodes  :       4630.08       4581.98

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4731: real time   15.8859


--------------------------------------- Iteration   2988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0896
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7125: real time    3.7128
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8463: real time    3.8921

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1210663E+00  (-0.5365082E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.7172304 magnetization 

  free energy =  -0.143574325413E+04  energy without entropy=  -0.143572742658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0847
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7847: real time    3.8332

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1010266E-01  (-0.1081427E-01)
 number of electron     895.9999911 magnetization 
 augmentation part      199.7115744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  2.1333  1.9525  1.7809  1.5627  1.5627  1.2248  1.2248  1.0861  1.0861  0.8837
  0.8837  0.6277  0.6277  0.7442  0.7442  0.6095  0.6095  0.4597  0.4597  0.2918
  0.2918  0.5614  0.5614  0.3365  0.3365  0.4530  0.4530  0.2961  0.4242  0.4242
  0.3709  0.3709  0.4932  0.4181  0.4181  0.4411

  free energy =  -0.143575335679E+04  energy without entropy=  -0.143573757131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0688
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3625: real time    3.3628
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0669: real time    0.0670
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5086: real time    3.5343

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3907111E-03  (-0.5649218E-03)
 number of electron     895.9999911 magnetization 
 augmentation part      199.7119262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.1342  1.9547  1.7795  1.5800  1.5800  1.3773  1.3773  1.1665  0.9523  0.9523
  0.8799  0.8799  0.7737  0.6151  0.6151  0.6116  0.6116  0.4741  0.4741  0.2882
  0.2882  0.2832  0.3367  0.3367  0.4668  0.4668  0.4232  0.4232  0.5464  0.5464
  0.5569  0.3730  0.3730  0.4406  0.4406  0.4145  0.4274

  free energy =  -0.143575374750E+04  energy without entropy=  -0.143573813768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2988(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0665
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2391: real time    2.2394
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3126: real time    2.3337

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2526115E-04  (-0.6926968E-04)
 number of electron     895.9999911 magnetization 
 augmentation part      199.7119262 magnetization 

  free energy =  -0.143575377276E+04  energy without entropy=  -0.143573818168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5595: real time    0.5596
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.13264-17155.68210-17048.98711  -151.81381  -333.82017  -201.81764
  Hartree  2573.38908  2627.05527  2660.01974  -139.55680  -292.81238  -168.89660
  E(xc)   -3990.23009 -3991.23664 -3992.65656     1.74197    -2.27489    -2.82914
  Local    2292.96639  2229.23038  2108.37139   284.66092   633.64535   375.95571
  n-local -2685.48342 -2685.48342 -2685.48342     0.00000     0.00000     0.00000
  augment  1408.50081  1408.50081  1408.50081     0.00000     0.00000     0.00000
  Kinetic 10504.94375 10516.20242 10497.65292    11.89338    -1.63424     0.16867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.67759   -27.04475   -28.21371     6.92565     3.10367     2.58099
  in kB     -22.50244   -19.21146   -20.04184     4.91969     2.20472     1.83343
  external pressure =      -20.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.94 kB
  Total+kin.    -3.591      -1.529      -0.690       3.645       1.412       3.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.75377276 eV

  energy  without entropy=    -1435.73818168  energy(sigma->0) =    -1435.74857574
 
 d Force =-0.1100407E+00[-0.248E+00, 0.280E-01]  d Energy =-0.1105790E+00 0.538E-03
 d Force =-0.7302756E+01[-0.931E+01,-0.530E+01]  d Ewald  =-0.7302347E+01-0.409E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.753773  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.355085 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.6352
    FEWALD:  cpu time    0.0087: real time    0.0087

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4629.38       4583.11

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4149: real time   15.7359


--------------------------------------- Iteration   2989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0699
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6760: real time    3.6765
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8101: real time    3.8397

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1254062E+00  (-0.4875348E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7112451 magnetization 

  free energy =  -0.143562834129E+04  energy without entropy=  -0.143561005491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0905
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6152: real time    3.6155
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7633: real time    3.8032

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9865825E-02  (-0.1060272E-01)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7110658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1097  1.9548  1.8790  1.6758  1.6758  1.4908  1.4908  1.0797  1.0797  0.9648
  0.9648  0.8575  0.8575  0.8252  0.6084  0.6084  0.5663  0.5663  0.4507  0.4507
  0.5860  0.5860  0.4757  0.4757  0.2885  0.2885  0.5091  0.5091  0.3339  0.3339
  0.3069  0.4143  0.4143  0.3926  0.3926  0.4429  0.3929  0.4212  0.4212

  free energy =  -0.143563820711E+04  energy without entropy=  -0.143562002666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0856
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5028: real time    3.5033
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6555: real time    3.6863

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3493241E-03  (-0.6285191E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7093702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.0511  1.9826  1.6871  1.6871  1.7066  1.4928  1.1803  1.1803  1.0929  1.0929
  0.8182  0.8182  0.6225  0.6225  0.4989  0.4989  0.6612  0.5809  0.5809  0.4661
  0.4661  0.3643  0.3643  0.2827  0.2827  0.5358  0.4886  0.4886  0.3769  0.3769
  0.4643  0.3621  0.3621  0.3938  0.3938

  free energy =  -0.143563855644E+04  energy without entropy=  -0.143562029184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2989(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0780
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3783: real time    2.3787
       DOS:  cpu time    0.0022: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.4435: real time    2.4858

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2083903E-04  (-0.8504658E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7093702 magnetization 

  free energy =  -0.143563857728E+04  energy without entropy=  -0.143562041963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5575: real time    0.5576
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0419
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0060
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.72376-17148.51779-17063.09641  -146.07469  -328.84238  -194.97089
  Hartree  2584.96255  2632.47151  2649.68075  -138.03962  -289.63989  -163.51295
  E(xc)   -3990.07404 -3991.30141 -3992.62579     1.77251    -2.34113    -2.82403
  Local    2268.07253  2216.63218  2132.56907   278.32864   625.87520   362.81521
  n-local -2685.20367 -2685.20367 -2685.20367     0.00000     0.00000     0.00000
  augment  1408.46865  1408.46865  1408.46865     0.00000     0.00000     0.00000
  Kinetic 10504.83541 10515.94201 10497.59934    11.44390    -2.40795     0.82009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.29381   -27.13999   -28.23953     7.43074     2.64384     2.32743
  in kB     -22.22981   -19.27912   -20.06018     5.27849     1.87807     1.65331
  external pressure =      -20.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.88 kB
  Total+kin.    -3.396      -1.359      -0.871       4.046       1.169       3.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.63857728 eV

  energy  without entropy=    -1435.62041963  energy(sigma->0) =    -1435.63252473
 
 d Force =-0.1145801E+00[-0.253E+00, 0.240E-01]  d Energy =-0.1151955E+00 0.615E-03
 d Force =-0.6464230E+01[-0.847E+01,-0.446E+01]  d Ewald  =-0.6463655E+01-0.575E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1740


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0717

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.638577  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.239890 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5301: real time    0.7857
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4631.34       4583.39

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6219: real time   16.2628


--------------------------------------- Iteration   2990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.1104
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7574: real time    3.7577
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8880: real time    3.9573

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1308607E+00  (-0.4768844E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7108097 magnetization 

  free energy =  -0.143550769578E+04  energy without entropy=  -0.143548772778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0784
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6282: real time    3.6285
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7595: real time    3.8016

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8956268E-02  (-0.9801304E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7055070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.0532  1.8428  1.8428  1.9636  1.8945  1.5796  1.3501  1.3501  0.9843  0.9843
  0.7962  0.7962  0.6370  0.6370  0.6487  0.6487  0.4705  0.4705  0.6201  0.6201
  0.5100  0.5100  0.5598  0.2961  0.2961  0.2756  0.4933  0.4933  0.3984  0.3984
  0.3771  0.3771  0.4595  0.3397  0.3954  0.3954  0.3870

  free energy =  -0.143551665205E+04  energy without entropy=  -0.143549642970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0872
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.5234: real time    3.5239
       DOS:  cpu time    0.0020: real time    0.0351
    CHARGE:  cpu time    0.0581: real time    0.0660
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6671: real time    3.7806

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3215158E-03  (-0.6096361E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7070864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.0926  1.9938  1.8693  1.8693  1.7933  1.5829  1.3649  1.3649  0.9863  0.9863
  0.8471  0.8471  0.6817  0.6817  0.6004  0.6004  0.6912  0.6142  0.6142  0.4640
  0.4640  0.5439  0.5439  0.4859  0.4859  0.2554  0.2554  0.2655  0.4001  0.4001
  0.3705  0.3705  0.4695  0.3478  0.3478  0.4094  0.4094  0.3838

  free energy =  -0.143551697356E+04  energy without entropy=  -0.143549702486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2990(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1148
    SETDIJ:  cpu time    0.0254: real time    0.0466
     EDDAV:  cpu time    2.2544: real time    2.2546
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3188: real time    2.3836

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2226091E-04  (-0.6463027E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7070864 magnetization 

  free energy =  -0.143551699582E+04  energy without entropy=  -0.143549695323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.19155-17140.94475-17077.59471  -139.76082  -323.14136  -188.20983
  Hartree  2596.05120  2637.65896  2639.19270  -136.49484  -285.73297  -157.66608
  E(xc)   -3989.91667 -3991.36352 -3992.58188     1.79079    -2.39411    -2.80372
  Local    2244.47848  2203.91576  2157.30796   271.42017   616.55671   349.25313
  n-local -2684.95183 -2684.95183 -2684.95183     0.00000     0.00000     0.00000
  augment  1408.45199  1408.45199  1408.45199     0.00000     0.00000     0.00000
  Kinetic 10504.74480 10515.77993 10497.61014    10.99794    -3.17658     1.49411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.96506   -27.08492   -28.19710     7.95324     2.11169     2.06761
  in kB     -21.99628   -19.24000   -20.03004     5.64965     1.50006     1.46875
  external pressure =      -20.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.78 kB
  Total+kin.    -3.254      -1.074      -1.000       4.443       0.878       3.278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.51699582 eV

  energy  without entropy=    -1435.49695323  energy(sigma->0) =    -1435.51031496
 
 d Force =-0.1208177E+00[-0.260E+00, 0.181E-01]  d Energy =-0.1215815E+00 0.764E-03
 d Force =-0.5607940E+01[-0.762E+01,-0.359E+01]  d Ewald  =-0.5607208E+01-0.732E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.516996  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.118308 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5420: real time    0.6261
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4626.14       4586.34

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5997: real time   16.1169


--------------------------------------- Iteration   2991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7692: real time    3.7696
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8987: real time    4.0229

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1393377E+00  (-0.5699905E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7101914 magnetization 

  free energy =  -0.143537763586E+04  energy without entropy=  -0.143535560476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0801
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6595: real time    3.6599
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8038: real time    3.8360

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9659834E-02  (-0.1045534E-01)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7053675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1726  1.9981  1.9981  1.9853  1.4564  1.4075  1.4075  1.0496  0.9125  0.9125
  0.8753  0.7646  0.7646  0.6111  0.6111  0.6395  0.6395  0.5115  0.5115  0.5216
  0.5216  0.4292  0.4292  0.3720  0.3720  0.4016  0.4016  0.2634  0.2634  0.2713
  0.4751  0.3484  0.3484  0.4132  0.3863

  free energy =  -0.143538729570E+04  energy without entropy=  -0.143536565955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0694
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4714: real time    3.4718
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6010: real time    3.6353

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4008826E-03  (-0.5815089E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7059908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1774  2.1138  1.9940  1.9940  1.4293  1.4054  1.4054  1.0538  0.9656  0.9656
  0.8451  0.7682  0.7682  0.6193  0.6193  0.6454  0.6454  0.4922  0.4922  0.5460
  0.5460  0.4949  0.4949  0.3899  0.3899  0.3389  0.3389  0.2471  0.2815  0.2815
  0.4057  0.4057  0.3447  0.4352  0.4165  0.3868

  free energy =  -0.143538769658E+04  energy without entropy=  -0.143536604301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2991(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0901
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3028: real time    2.3031
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3659: real time    2.4213

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2363174E-04  (-0.6184279E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7059908 magnetization 

  free energy =  -0.143538772021E+04  energy without entropy=  -0.143536619536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.59540-17133.08338-17092.30590  -133.02097  -316.71225  -181.57998
  Hartree  2607.01960  2642.35075  2628.31679  -134.41513  -281.64042  -152.11019
  E(xc)   -3989.76059 -3991.42545 -3992.52948     1.79975    -2.42419    -2.76420
  Local    2221.97646  2191.46297  2182.69740   263.50786   606.28762   336.18694
  n-local -2684.67141 -2684.67141 -2684.67141     0.00000     0.00000     0.00000
  augment  1408.46030  1408.46030  1408.46030     0.00000     0.00000     0.00000
  Kinetic 10504.57909 10515.61030 10497.59379    10.57298    -3.94512     2.15845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.62343   -26.92740   -28.06999     8.44450     1.56563     1.89101
  in kB     -21.75360   -19.12810   -19.93975     5.99862     1.11216     1.34329
  external pressure =      -20.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.63 kB
  Total+kin.    -3.116      -0.713      -1.059       4.802       0.583       3.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.38772021 eV

  energy  without entropy=    -1435.36619536  energy(sigma->0) =    -1435.38054526
 
 d Force =-0.1283899E+00[-0.268E+00, 0.109E-01]  d Energy =-0.1292756E+00 0.886E-03
 d Force =-0.4746595E+01[-0.678E+01,-0.272E+01]  d Ewald  =-0.4745769E+01-0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.387720  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.989033 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5290: real time    0.5949
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4628.11       4588.03

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6246: real time   16.0282


--------------------------------------- Iteration   2992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0912
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6874: real time    3.6878
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8205: real time    3.8696

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1483435E+00  (-0.6124436E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7084647 magnetization 

  free energy =  -0.143523935312E+04  energy without entropy=  -0.143521595903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0746
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6940: real time    3.6943
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0700
    MIXING:  cpu time    0.0079: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time    3.8246: real time    3.9108

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1049260E-01  (-0.1117856E-01)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7046966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.3210  2.1862  1.9643  1.9643  1.5208  1.3825  1.3825  1.0606  1.0606  0.9360
  0.8668  0.7867  0.7867  0.6025  0.6025  0.7317  0.7317  0.6513  0.6513  0.5305
  0.5305  0.5058  0.5058  0.3733  0.3733  0.2595  0.2764  0.2764  0.4175  0.4175
  0.4092  0.4092  0.3532  0.3532  0.4442  0.3978  0.4078  0.4078

  free energy =  -0.143524984572E+04  energy without entropy=  -0.143522627376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1044: real time    0.1747
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3062: real time    3.3067
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0599
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5052: real time    3.5567

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4288724E-03  (-0.5610872E-03)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7054669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.3101  2.1864  1.9570  1.9570  1.5422  1.3888  1.3888  1.1300  1.1300  0.8289
  0.8289  0.7863  0.7863  0.6269  0.6269  0.8170  0.8170  0.7366  0.7366  0.5495
  0.5495  0.4390  0.4390  0.4955  0.4955  0.3734  0.3734  0.4129  0.4129  0.2738
  0.2738  0.2839  0.4097  0.4097  0.3188  0.3663  0.3663  0.4350  0.4143

  free energy =  -0.143525027459E+04  energy without entropy=  -0.143522675330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2992(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0695
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    2.3552: real time    2.3554
       DOS:  cpu time    0.0017: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.4192: real time    2.4533

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3491403E-04  (-0.6525449E-04)
 number of electron     896.0000108 magnetization 
 augmentation part      199.7054669 magnetization 

  free energy =  -0.143525030951E+04  energy without entropy=  -0.143522661355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.96242-17125.07968-17107.05306  -126.00549  -309.57112  -175.13154
  Hartree  2616.87244  2647.03840  2617.55145  -132.21404  -277.05720  -146.49811
  E(xc)   -3989.60387 -3991.47997 -3992.46767     1.80322    -2.44537    -2.70831
  Local    2201.57540  2178.90574  2208.01908   255.18006   594.69354   323.31475
  n-local -2684.40841 -2684.40841 -2684.40841     0.00000     0.00000     0.00000
  augment  1408.49023  1408.49023  1408.49023     0.00000     0.00000     0.00000
  Kinetic 10504.40289 10515.48032 10497.61325    10.18295    -4.64611     2.76534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.26522   -26.68485   -27.88661     8.94670     0.97373     1.74213
  in kB     -21.49915   -18.95580   -19.80948     6.35536     0.69170     1.23753
  external pressure =      -20.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.45 kB
  Total+kin.    -2.979      -0.293      -1.064       5.154       0.260       3.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.25030951 eV

  energy  without entropy=    -1435.22661355  energy(sigma->0) =    -1435.24241085
 
 d Force =-0.1366757E+00[-0.276E+00, 0.269E-02]  d Energy =-0.1374107E+00 0.735E-03
 d Force =-0.3890116E+01[-0.594E+01,-0.184E+01]  d Ewald  =-0.3889205E+01-0.911E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1166


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.250310  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.851622 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5346: real time    0.8469
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4626.70       4589.02

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5114: real time   16.1759


--------------------------------------- Iteration   2993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0760
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    3.7283: real time    3.7286
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8613: real time    3.8982

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1538482E+00  (-0.4936140E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.7090315 magnetization 

  free energy =  -0.143509642640E+04  energy without entropy=  -0.143506930248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0751
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6517: real time    3.6521
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7906: real time    3.8213

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8465852E-02  (-0.9126705E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.7039301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.2370  2.1073  2.1073  1.7715  1.3597  1.3597  1.1940  1.1940  1.0424  0.9826
  0.9826  0.6981  0.6981  0.7064  0.7064  0.5168  0.5168  0.5889  0.5889  0.4664
  0.4664  0.4875  0.4875  0.2445  0.3971  0.3971  0.3260  0.3260  0.4027  0.4027
  0.2941  0.4821  0.3398  0.4088  0.4088  0.3704

  free energy =  -0.143510489226E+04  energy without entropy=  -0.143507812388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0758
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3996: real time    3.3999
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.5712

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3273780E-03  (-0.4873037E-03)
 number of electron     896.0000168 magnetization 
 augmentation part      199.7044667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.2618  2.1028  2.1028  1.7584  1.3743  1.3743  1.2310  1.2310  1.0013  1.0013
  0.9659  0.8074  0.8074  0.7371  0.7371  0.6635  0.5261  0.5261  0.5375  0.5375
  0.4156  0.4156  0.2374  0.3836  0.3836  0.3452  0.3452  0.4606  0.4606  0.2852
  0.4782  0.4782  0.3339  0.3986  0.3986  0.3699  0.3699

  free energy =  -0.143510521963E+04  energy without entropy=  -0.143507863507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2993(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0787
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1809: real time    2.1811
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2453: real time    2.2864

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1764025E-04  (-0.5362920E-04)
 number of electron     896.0000168 magnetization 
 augmentation part      199.7044667 magnetization 

  free energy =  -0.143510523727E+04  energy without entropy=  -0.143507866499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.28917-17117.09436-17121.66275  -118.86400  -301.75294  -168.91919
  Hartree  2626.80305  2650.66816  2606.97411  -129.96969  -271.99481  -140.88926
  E(xc)   -3989.44953 -3991.52617 -3992.40507     1.80495    -2.45573    -2.63701
  Local    2181.98406  2167.47285  2232.98523   246.64413   581.81330   310.74787
  n-local -2684.11771 -2684.11771 -2684.11771     0.00000     0.00000     0.00000
  augment  1408.52458  1408.52458  1408.52458     0.00000     0.00000     0.00000
  Kinetic 10504.20463 10515.37618 10497.67356     9.84001    -5.27390     3.27907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.97156   -26.32795   -27.65953     9.45540     0.33593     1.58148
  in kB     -21.29054   -18.70228   -19.64817     6.71672     0.23863     1.12341
  external pressure =      -19.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.24 kB
  Total+kin.    -2.898       0.202      -1.022       5.500      -0.092       3.530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.10523727 eV

  energy  without entropy=    -1435.07866499  energy(sigma->0) =    -1435.09637985
 
 d Force =-0.1445920E+00[-0.284E+00,-0.562E-02]  d Energy =-0.1450722E+00 0.480E-03
 d Force =-0.3049496E+01[-0.512E+01,-0.982E+00]  d Ewald  =-0.3048539E+01-0.957E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.2577


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.105237  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.706550 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5444: real time    0.6199
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4625.02       4588.59

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4150: real time   15.8745


--------------------------------------- Iteration   2994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7550: real time    3.7555
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8878: real time    3.9109

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1612907E+00  (-0.5131491E-02)
 number of electron     896.0000134 magnetization 
 augmentation part      199.7076455 magnetization 

  free energy =  -0.143494392897E+04  energy without entropy=  -0.143491276439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1055
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7280: real time    3.7283
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8571: real time    3.9281

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9246941E-02  (-0.1000771E-01)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7041629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1596  2.1596  2.0469  1.5331  1.5331  1.3264  1.3264  1.2507  1.2507  1.1252
  0.9860  0.9860  0.8088  0.7507  0.7507  0.5510  0.5510  0.6433  0.4486  0.4486
  0.6089  0.5357  0.5357  0.4582  0.4582  0.4395  0.4395  0.3369  0.3369  0.2793
  0.2793  0.3437  0.3437  0.3870  0.3870  0.3328  0.3729  0.3863  0.4564

  free energy =  -0.143495317591E+04  energy without entropy=  -0.143492205885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0831
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3850: real time    3.3853
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5305: real time    3.5624

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3766095E-03  (-0.5260086E-03)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7034523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1832  2.0692  2.0692  1.6739  1.6739  1.4428  1.0713  1.0713  0.9858  0.9858
  1.0037  1.0037  0.7012  0.7012  0.7165  0.7165  0.5267  0.5267  0.4003  0.4003
  0.5256  0.4452  0.4452  0.3648  0.3648  0.2550  0.2550  0.4416  0.4416  0.3780
  0.3780  0.3774  0.3774  0.3434  0.3434

  free energy =  -0.143495355252E+04  energy without entropy=  -0.143492247192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2994(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0712
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2576: real time    2.2578
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3222: real time    2.3567

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3540118E-04  (-0.6316087E-04)
 number of electron     896.0000135 magnetization 
 augmentation part      199.7034523 magnetization 

  free energy =  -0.143495358792E+04  energy without entropy=  -0.143492251401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0343: real time    0.0343
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0642: real time    0.0724
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0062: real time    0.0062
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.53911-17109.29790-17135.97332  -111.74128  -293.31375  -163.00631
  Hartree  2636.31862  2654.27884  2596.70132  -127.31164  -266.81147  -135.88665
  E(xc)   -3989.31623 -3991.57910 -3992.35494     1.80131    -2.45455    -2.55107
  Local    2163.77962  2156.30003  2257.36655   237.61524   568.11517   299.21417
  n-local -2683.74912 -2683.74912 -2683.74912     0.00000     0.00000     0.00000
  augment  1408.53608  1408.53608  1408.53608     0.00000     0.00000     0.00000
  Kinetic 10503.93585 10515.21797 10497.66798     9.56314    -5.79427     3.68909
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.66576   -25.92468   -27.43691     9.92677    -0.25887     1.45923
  in kB     -21.07332   -18.41581   -19.49003     7.05156    -0.18389     1.03657
  external pressure =      -19.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.02 kB
  Total+kin.    -2.817       0.719      -0.964       5.809      -0.408       3.630


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95358792 eV

  energy  without entropy=    -1434.92251401  energy(sigma->0) =    -1434.94322995
 
 d Force =-0.1513077E+00[-0.290E+00,-0.128E-01]  d Energy =-0.1516494E+00 0.342E-03
 d Force =-0.2237328E+01[-0.433E+01,-0.146E+00]  d Ewald  =-0.2236336E+01-0.991E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.953588  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.554901 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5336: real time    0.5830
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4625.16       4590.14

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5404: real time   15.8572


--------------------------------------- Iteration   2995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0944
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7158: real time    3.7164
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8492: real time    3.9036

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1661068E+00  (-0.5375470E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7056782 magnetization 

  free energy =  -0.143478744575E+04  energy without entropy=  -0.143474979443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0953
    SETDIJ:  cpu time    0.0246: real time    0.0316
     EDDAV:  cpu time    3.6299: real time    3.6303
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7850: real time    3.8285

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9181103E-02  (-0.9852816E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7023592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.1310  2.0977  2.0977  1.6953  1.6953  1.5066  1.1703  1.1703  1.0604  1.0604
  0.9765  0.9765  0.9106  0.9106  0.7127  0.7127  0.6208  0.6208  0.3908  0.3908
  0.4488  0.4488  0.5150  0.4804  0.4804  0.3715  0.3715  0.2522  0.2522  0.4121
  0.4121  0.4107  0.3487  0.3487  0.3407  0.3407  0.3730

  free energy =  -0.143479662686E+04  energy without entropy=  -0.143475946221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3301: real time    3.3304
       DOS:  cpu time    0.0020: real time    0.4809
    CHARGE:  cpu time    0.0559: real time    0.8254
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4575: real time    4.7373

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3717649E-03  (-0.5511339E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7023964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2688  2.0914  2.0914  1.7214  1.7214  1.5318  1.1867  1.1867  1.0454  1.0454
  0.9559  0.9559  0.9130  0.9130  0.7022  0.7022  0.6379  0.6379  0.6033  0.4024
  0.4024  0.4429  0.4429  0.4596  0.4596  0.3586  0.3586  0.2555  0.2555  0.4634
  0.4634  0.3474  0.3474  0.3935  0.3935  0.3319  0.3536  0.3763

  free energy =  -0.143479699862E+04  energy without entropy=  -0.143475958250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2995(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.4618
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2341: real time    2.2344
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3126: real time    2.7239

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3046896E-04  (-0.5971257E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.7023964 magnetization 

  free energy =  -0.143479702909E+04  energy without entropy=  -0.143475973400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5529: real time    0.5530
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.64690-17101.85655-17149.84293  -104.77457  -284.32900  -157.46603
  Hartree  2645.03400  2657.07710  2586.33838  -124.63697  -261.19826  -130.60164
  E(xc)   -3989.19912 -3991.63243 -3992.31078     1.79956    -2.44288    -2.45261
  Local    2147.16051  2146.22473  2281.33965   228.65301   553.35089   287.85398
  n-local -2683.33706 -2683.33706 -2683.33706     0.00000     0.00000     0.00000
  augment  1408.52726  1408.52726  1408.52726     0.00000     0.00000     0.00000
  Kinetic 10503.67924 10515.08646 10497.68877     9.33066    -6.18779     3.96754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.41354   -25.54195   -27.22819    10.37169    -0.80704     1.30124
  in kB     -20.89415   -18.14394   -19.34177     7.36761    -0.57329     0.92435
  external pressure =      -19.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.82 kB
  Total+kin.    -2.781       1.208      -0.893       6.092      -0.688       3.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.79702909 eV

  energy  without entropy=    -1434.75973400  energy(sigma->0) =    -1434.78459739
 
 d Force =-0.1561140E+00[-0.294E+00,-0.185E-01]  d Energy =-0.1565588E+00 0.445E-03
 d Force =-0.1464946E+01[-0.358E+01, 0.654E+00]  d Ewald  =-0.1463981E+01-0.965E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1571


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.797029  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.398342 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5401: real time    0.6996
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4621.92       4590.70

    ORTHCH:  cpu time    0.2530: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3558: real time   17.5063


--------------------------------------- Iteration   2996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1198
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7174: real time    3.7180
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8494: real time    3.9298

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1694313E+00  (-0.5426322E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7039080 magnetization 

  free energy =  -0.143462756737E+04  energy without entropy=  -0.143458174635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0778
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6565: real time    3.6568
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7965: real time    3.8288

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9744811E-02  (-0.1048367E-01)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7004698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.3338  2.0475  2.0475  1.7282  1.7282  1.1786  1.1786  1.1526  1.0975  1.0975
  0.8264  0.7851  0.7851  0.7367  0.7367  0.5616  0.5616  0.1912  0.3894  0.3894
  0.4795  0.4795  0.5186  0.5186  0.4941  0.4256  0.4256  0.3757  0.3757  0.3008
  0.3008  0.2965  0.3863  0.3863  0.3693

  free energy =  -0.143463731218E+04  energy without entropy=  -0.143459193646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0815
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4544: real time    3.4547
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5861: real time    3.6347

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4097589E-03  (-0.6004391E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7011580 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.2871  2.0990  2.0990  1.7261  1.7261  1.2032  1.2032  1.1680  1.1032  1.1032
  0.8122  0.8122  0.8168  0.7183  0.7183  0.5349  0.5349  0.5891  0.5891  0.3886
  0.3886  0.4775  0.4775  0.1957  0.4995  0.4995  0.4035  0.4035  0.3240  0.3240
  0.2987  0.2987  0.3808  0.3808  0.3716  0.3258

  free energy =  -0.143463772194E+04  energy without entropy=  -0.143459206006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2996(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0882
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2565: real time    2.2567
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3203: real time    2.3697

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2515450E-04  (-0.6424463E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7011580 magnetization 

  free energy =  -0.143463774709E+04  energy without entropy=  -0.143459211289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5651: real time    0.5654
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.52600-17094.92541-17163.15336   -98.08898  -274.89456  -152.38118
  Hartree  2653.33193  2659.38688  2576.49806  -121.73633  -255.59456  -126.14643
  E(xc)   -3989.09685 -3991.67804 -3992.26245     1.79914    -2.42759    -2.34808
  Local    2131.74604  2137.20380  2304.22976   219.66186   538.06713   277.92940
  n-local -2682.90743 -2682.90743 -2682.90743     0.00000     0.00000     0.00000
  augment  1408.53352  1408.53352  1408.53352     0.00000     0.00000     0.00000
  Kinetic 10503.47451 10514.97067 10497.67593     9.15033    -6.40406     4.13666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.07576   -25.04749   -27.01744    10.78602    -1.25363     1.19036
  in kB     -20.65420   -17.79269   -19.19206     7.66194    -0.89053     0.84558
  external pressure =      -19.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.58 kB
  Total+kin.    -2.689       1.760      -0.799       6.350      -0.894       3.770


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.63774709 eV

  energy  without entropy=    -1434.59211289  energy(sigma->0) =    -1434.62253569
 
 d Force =-0.1585605E+00[-0.295E+00,-0.219E-01]  d Energy =-0.1592820E+00 0.722E-03
 d Force =-0.7422501E+00[-0.289E+01, 0.141E+01]  d Ewald  =-0.7413364E+00-0.914E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1346


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.637747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.239060 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5408: real time    0.6943
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4622.91       4592.11

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5248: real time   16.0105


--------------------------------------- Iteration   2997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6795: real time    3.6799
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8389

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1698639E+00  (-0.5121818E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7027647 magnetization 

  free energy =  -0.143446785806E+04  energy without entropy=  -0.143441192353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0762
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6437: real time    3.6441
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7747: real time    3.8143

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1011082E-01  (-0.1078765E-01)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7021464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2679  2.1150  2.1150  1.7540  1.7540  1.2572  1.2572  1.1668  1.1668  1.0006
  0.8628  0.8628  0.8285  0.8285  0.8253  0.6583  0.6583  0.5251  0.5251  0.6057
  0.5012  0.5012  0.3991  0.3991  0.2087  0.4051  0.4051  0.3064  0.3064  0.4745
  0.3129  0.3129  0.4130  0.4130  0.3832  0.3832  0.3454  0.3728

  free energy =  -0.143447796888E+04  energy without entropy=  -0.143442229560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0575: real time    0.0867
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3867: real time    3.3870
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5387: real time    3.5691

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4338344E-03  (-0.5591985E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7012200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1921  2.1921  2.1373  1.8154  1.8154  1.2508  1.2508  1.1111  1.1111  1.0094
  1.0094  0.8882  0.8882  0.8808  0.8198  0.6771  0.6771  0.5836  0.5836  0.4949
  0.4949  0.4629  0.4629  0.2196  0.3994  0.3994  0.3309  0.3309  0.5093  0.3820
  0.3820  0.3081  0.3081  0.4181  0.4181  0.3812  0.3812  0.3439  0.3691

  free energy =  -0.143447840272E+04  energy without entropy=  -0.143442266651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2997(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0841
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2049: real time    2.2051
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2690: real time    2.3165

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3671204E-04  (-0.5773191E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7012200 magnetization 

  free energy =  -0.143447843943E+04  energy without entropy=  -0.143442275466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5535: real time    0.5537
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.06926-17088.64292-17175.81218   -91.79844  -265.12708  -147.84834
  Hartree  2661.57295  2660.71437  2567.07444  -118.65651  -249.91956  -121.95453
  E(xc)   -3989.01491 -3991.72264 -3992.21912     1.80306    -2.40529    -2.23853
  Local    2117.06036  2129.88701  2326.07402   210.75571   522.32451   268.94838
  n-local -2682.45226 -2682.45226 -2682.45226     0.00000     0.00000     0.00000
  augment  1408.55228  1408.55228  1408.55228     0.00000     0.00000     0.00000
  Kinetic 10503.31561 10514.84851 10497.62461     9.00518    -6.44516     4.17915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.66671   -24.44713   -26.78970    11.10900    -1.57259     1.08612
  in kB     -20.36363   -17.36622   -19.03028     7.89137    -1.11710     0.77154
  external pressure =      -18.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.28 kB
  Total+kin.    -2.548       2.368      -0.670       6.541      -1.010       3.833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.47843943 eV

  energy  without entropy=    -1434.42275466  energy(sigma->0) =    -1434.45987784
 
 d Force =-0.1586478E+00[-0.295E+00,-0.227E-01]  d Energy =-0.1593077E+00 0.660E-03
 d Force =-0.8150642E-01[-0.226E+01, 0.210E+01]  d Ewald  =-0.8064065E-01-0.866E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.478439  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.079752 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5347: real time    0.6203
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4623.47       4593.94

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3441: real time   15.6644


--------------------------------------- Iteration   2998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.1042
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6881: real time    3.6907
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8207: real time    3.8867

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1687926E+00  (-0.5427025E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7042901 magnetization 

  free energy =  -0.143430961010E+04  energy without entropy=  -0.143424278382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0761
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6596: real time    3.6599
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0606
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8313

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1132343E-01  (-0.1193350E-01)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7025801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.2302  2.2302  1.9464  1.9464  1.6027  1.3203  1.0970  1.0970  1.1017  0.9118
  0.9118  0.9395  0.9395  0.6442  0.6442  0.5487  0.5487  0.5656  0.5656  0.4135
  0.4135  0.2389  0.2389  0.5025  0.5025  0.4276  0.4276  0.4667  0.4077  0.4077
  0.3386  0.3386  0.3473  0.3473  0.3993  0.3993

  free energy =  -0.143432093354E+04  energy without entropy=  -0.143425414267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0767
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4459: real time    3.4463
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5836: real time    3.6166

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4444657E-03  (-0.6538460E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7023344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.2232  2.2232  1.9694  1.9694  1.6227  1.2927  1.1326  1.1326  1.0406  1.0406
  0.9142  0.9142  0.9590  0.5964  0.5964  0.2337  0.2337  0.6494  0.6494  0.4139
  0.4139  0.2551  0.4388  0.4388  0.5057  0.5057  0.5642  0.5108  0.5108  0.3476
  0.3476  0.3915  0.3915  0.3623  0.4065  0.4065  0.3965

  free energy =  -0.143432137800E+04  energy without entropy=  -0.143425485994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2998(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0713
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3429: real time    2.3431
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4152: real time    2.4420

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3977373E-04  (-0.6997641E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.7023344 magnetization 

  free energy =  -0.143432141777E+04  energy without entropy=  -0.143425484914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17066.15607-17083.12317-17187.75288   -86.00285  -255.16218  -143.97226
  Hartree  2669.09972  2661.26709  2558.39073  -115.72439  -244.18631  -118.31341
  E(xc)   -3988.95038 -3991.76225 -3992.17118     1.81206    -2.37846    -2.13004
  Local    2103.59446  2124.12209  2346.41944   202.39180   506.30244   261.28234
  n-local -2682.01095 -2682.01095 -2682.01095     0.00000     0.00000     0.00000
  augment  1408.58863  1408.58863  1408.58863     0.00000     0.00000     0.00000
  Kinetic 10503.29810 10514.78578 10497.58093     8.87924    -6.31108     4.12314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.16798   -23.76425   -26.58675    11.35585    -1.73559     0.98978
  in kB     -20.00935   -16.88113   -18.88612     8.06672    -1.23289     0.70309
  external pressure =      -18.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.04 kB
  Total+kin.    -2.343       3.015      -0.537       6.679      -1.018       3.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.32141777 eV

  energy  without entropy=    -1434.25484914  energy(sigma->0) =    -1434.29922823
 
 d Force =-0.1563907E+00[-0.291E+00,-0.214E-01]  d Energy =-0.1570217E+00 0.631E-03
 d Force = 0.5072482E+00[-0.171E+01, 0.272E+01]  d Ewald  = 0.5080169E+00-0.769E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1389


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.321418  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.922730 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5373: real time    0.6500
    FEWALD:  cpu time    0.0088: real time    0.0097

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4620.66       4596.19

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5648: real time   15.9937


--------------------------------------- Iteration   2999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.1048
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6861: real time    3.6865
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8158: real time    3.8803

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1630829E+00  (-0.4999683E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.7064412 magnetization 

  free energy =  -0.143415829510E+04  energy without entropy=  -0.143408123162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6782: real time    3.6785
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8500

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1068295E-01  (-0.1134183E-01)
 number of electron     896.0000178 magnetization 
 augmentation part      199.7038127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2262  2.2262  1.8980  1.8980  1.7563  1.2367  1.2367  1.1593  1.1095  1.1095
  0.9475  0.9475  0.8897  0.8897  0.7501  0.7231  0.6190  0.6190  0.3992  0.3992
  0.4985  0.4985  0.2342  0.2688  0.2688  0.5083  0.5083  0.4204  0.4204  0.3209
  0.3209  0.4962  0.4503  0.3487  0.3925  0.3925  0.4188  0.3858  0.3858

  free energy =  -0.143416897805E+04  energy without entropy=  -0.143409195651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.3839: real time    3.3841
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5140: real time    3.5422

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4067287E-03  (-0.5980462E-03)
 number of electron     896.0000178 magnetization 
 augmentation part      199.7034184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.2135  2.0290  2.0290  2.0777  1.2411  1.2107  1.2107  1.0276  0.7978  0.7978
  0.9253  0.9253  0.8139  0.8139  0.7712  0.5666  0.5666  0.1943  0.1943  0.5690
  0.5690  0.3818  0.3818  0.4291  0.4291  0.2722  0.3268  0.3268  0.3518  0.4147
  0.4147  0.4020  0.4020  0.4016  0.4016

  free energy =  -0.143416938478E+04  energy without entropy=  -0.143409270311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   2999(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0820
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3032: real time    2.3034
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3666: real time    2.4135

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4829395E-04  (-0.7301179E-04)
 number of electron     896.0000178 magnetization 
 augmentation part      199.7034184 magnetization 

  free energy =  -0.143416943307E+04  energy without entropy=  -0.143409272921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17060.66150-17078.45116-17198.93510   -80.78757  -245.15365  -140.86752
  Hartree  2676.38288  2661.33250  2549.94738  -112.61790  -238.74420  -115.32741
  E(xc)   -3988.91326 -3991.81065 -3992.13108     1.82808    -2.34729    -2.02636
  Local    2090.80286  2119.72581  2365.76407   194.31802   490.55072   255.16464
  n-local -2681.58752 -2681.58752 -2681.58752     0.00000     0.00000     0.00000
  augment  1408.61378  1408.61378  1408.61378     0.00000     0.00000     0.00000
  Kinetic 10503.40854 10514.72073 10497.51401     8.76614    -6.04561     3.97238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.58569   -23.08799   -26.44593    11.50678    -1.74003     0.91573
  in kB     -19.59572   -16.40074   -18.78609     8.17394    -1.23605     0.65050
  external pressure =      -18.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.38 kB
  Total+kin.    -2.076       3.636      -0.430       6.752      -0.918       3.915


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.16943307 eV

  energy  without entropy=    -1434.09272921  energy(sigma->0) =    -1434.14386512
 
 d Force =-0.1516091E+00[-0.286E+00,-0.176E-01]  d Energy =-0.1519847E+00 0.376E-03
 d Force = 0.1015352E+01[-0.123E+01, 0.326E+01]  d Ewald  = 0.1016022E+01-0.670E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.169433  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.770746 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5391: real time    0.6685
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4617.98       4599.14

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4633: real time   15.8863


--------------------------------------- Iteration   3000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0932
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7987: real time    3.7990
       DOS:  cpu time    0.0022: real time    0.0046
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9265: real time    3.9849

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1575597E+00  (-0.5779597E-02)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7065928 magnetization 

  free energy =  -0.143401182508E+04  energy without entropy=  -0.143392710286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0803
    SETDIJ:  cpu time    0.0246: real time    0.0261
     EDDAV:  cpu time    3.6251: real time    3.6254
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7610: real time    3.8003

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1207613E-01  (-0.1270829E-01)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7034863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.2249  2.0056  2.0056  2.0457  1.2785  1.2785  1.2487  1.2487  0.8052  0.8052
  0.9823  0.8470  0.8470  0.8537  0.7370  0.7370  0.6826  0.5735  0.5735  0.4192
  0.4192  0.1987  0.1987  0.4458  0.4458  0.5207  0.5207  0.2878  0.2878  0.3884
  0.3884  0.3966  0.3966  0.3414  0.3414  0.4047  0.4165

  free energy =  -0.143402390121E+04  energy without entropy=  -0.143393938206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0678
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.3880: real time    3.3883
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5199: real time    3.5532

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4944974E-03  (-0.6451971E-03)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7044459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.2469  2.0117  2.0117  2.0501  1.3086  1.3086  1.2520  1.2520  0.8306  0.8306
  0.8844  0.8844  0.9107  0.8455  0.7424  0.7424  0.6851  0.6081  0.6081  0.5055
  0.5055  0.1988  0.1988  0.4266  0.4266  0.4532  0.4532  0.4913  0.2761  0.2853
  0.4013  0.4013  0.3806  0.3806  0.3430  0.3430  0.4033  0.4033

  free energy =  -0.143402439571E+04  energy without entropy=  -0.143393968939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3000(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0723
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3420: real time    2.3427
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4138: real time    2.4422

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4052091E-04  (-0.6545465E-04)
 number of electron     896.0000117 magnetization 
 augmentation part      199.7044459 magnetization 

  free energy =  -0.143402443623E+04  energy without entropy=  -0.143393990929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0427
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.45843-17074.68065-17209.34190   -76.22252  -235.27197  -138.65444
  Hartree  2683.42432  2660.39426  2542.35413  -109.62464  -233.53879  -113.12573
  E(xc)   -3988.90873 -3991.86884 -3992.10359     1.84802    -2.30664    -1.93013
  Local    2078.48541  2117.23878  2383.42537   186.88950   475.22849   250.84101
  n-local -2681.18594 -2681.18594 -2681.18594     0.00000     0.00000     0.00000
  augment  1408.62638  1408.62638  1408.62638     0.00000     0.00000     0.00000
  Kinetic 10503.66006 10514.66673 10497.46688     8.64987    -5.69450     3.73984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.98840   -22.44076   -26.39014    11.54022    -1.58341     0.87055
  in kB     -19.17143   -15.94098   -18.74645     8.19769    -1.12478     0.61840
  external pressure =      -17.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.69 kB
  Total+kin.    -1.793       4.218      -0.366       6.747      -0.712       3.944


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.02443623 eV

  energy  without entropy=    -1433.93990929  energy(sigma->0) =    -1433.99626058
 
 d Force =-0.1445528E+00[-0.278E+00,-0.116E-01]  d Energy =-0.1449968E+00 0.444E-03
 d Force = 0.1433318E+01[-0.851E+00, 0.372E+01]  d Ewald  = 0.1433870E+01-0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.024436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.625749 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5355: real time    0.6671
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4616.44       4599.28

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5733: real time   15.9644


--------------------------------------- Iteration   3001(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.1664
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7837: real time    3.7841
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9127: real time    4.0401

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1490768E+00  (-0.6155595E-02)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7072954 magnetization 

  free energy =  -0.143387531891E+04  energy without entropy=  -0.143378621231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3001(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0735
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6112: real time    3.6115
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7432: real time    3.7804

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1167303E-01  (-0.1233394E-01)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7038634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  2.2262  2.0107  1.7312  1.7312  1.4063  1.4063  1.1025  1.1025  0.9458  0.8213
  0.8213  0.7861  0.7861  0.6705  0.6705  0.6679  0.6679  0.1798  0.1798  0.4281
  0.4281  0.4214  0.4214  0.5177  0.3130  0.3130  0.4624  0.4624  0.4452  0.4452
  0.3828  0.3828  0.4027  0.3691  0.3570

  free energy =  -0.143388699194E+04  energy without entropy=  -0.143379818013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3001(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0657
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.4368: real time    3.4371
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5675: real time    3.5977

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4978506E-03  (-0.6511860E-03)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7048832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7508
  2.2235  2.0131  1.7498  1.7498  1.3993  1.3993  1.0725  1.0725  0.9765  0.8956
  0.8956  0.7600  0.7600  0.7072  0.7072  0.1808  0.1808  0.6208  0.6208  0.5932
  0.4615  0.4615  0.4060  0.4060  0.4095  0.4095  0.4564  0.4564  0.3022  0.4322
  0.4322  0.3610  0.3610  0.4043  0.3381  0.3534

  free energy =  -0.143388748979E+04  energy without entropy=  -0.143379851212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3001(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0903
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2862: real time    2.2865
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3637: real time    2.4044

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5348401E-04  (-0.6680497E-04)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7048832 magnetization 

  free energy =  -0.143388754328E+04  energy without entropy=  -0.143379855995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5513: real time    0.5515
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0415: real time    0.0426
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17050.42623-17071.83576-17218.97482   -72.36136  -225.69937  -137.45472
  Hartree  2690.30215  2658.78148  2535.24044  -106.59282  -228.81205  -111.64949
  E(xc)   -3988.94035 -3991.93402 -3992.09894     1.87069    -2.25301    -1.84330
  Local    2066.52063  2116.43432  2399.84442   180.00366   460.79055   248.34719
  n-local -2680.84734 -2680.84734 -2680.84734     0.00000     0.00000     0.00000
  augment  1408.62683  1408.62683  1408.62683     0.00000     0.00000     0.00000
  Kinetic 10504.04841 10514.57103 10497.48004     8.51390    -5.30906     3.44581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.34737   -21.83493   -26.36086    11.43407    -1.28294     0.84550
  in kB     -18.71607   -15.51062   -18.72565     8.12228    -0.91135     0.60061
  external pressure =      -17.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.99 kB
  Total+kin.    -1.473       4.752      -0.307       6.649      -0.413       3.958


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88754328 eV

  energy  without entropy=    -1433.79855995  energy(sigma->0) =    -1433.85788217
 
 d Force =-0.1362666E+00[-0.269E+00,-0.359E-02]  d Energy =-0.1368930E+00 0.626E-03
 d Force = 0.1755005E+01[-0.563E+00, 0.407E+01]  d Ewald  = 0.1755473E+01-0.468E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1587


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.887543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.488856 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5348: real time    0.7379
    FEWALD:  cpu time    0.0080: real time    0.0084

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4617.98       4598.44

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5258: real time   16.1268


--------------------------------------- Iteration   3002(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0982
    SETDIJ:  cpu time    0.0243: real time    0.0376
     EDDAV:  cpu time    3.7236: real time    3.7244
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8538: real time    3.9265

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1412293E+00  (-0.6959994E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7079939 magnetization 

  free energy =  -0.143374626048E+04  energy without entropy=  -0.143365678410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3002(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0697
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.5929: real time    3.5934
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7299: real time    3.7592

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1208903E-01  (-0.1271405E-01)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7066187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  2.2287  2.0120  1.7126  1.7126  1.4648  1.4648  1.2415  1.1708  1.1708  0.8404
  0.8404  0.8432  0.8432  0.6825  0.6825  0.1880  0.1880  0.4483  0.4483  0.5519
  0.5519  0.6153  0.6153  0.6069  0.5373  0.4250  0.4250  0.4506  0.4506  0.3877
  0.3877  0.3118  0.3118  0.3977  0.3977  0.3509  0.3509  0.3681

  free energy =  -0.143375834951E+04  energy without entropy=  -0.143366901323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3002(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0927
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4145: real time    3.4149
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5638: real time    3.6046

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5572751E-03  (-0.6882358E-03)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7068730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  2.2210  2.0146  1.7157  1.7157  1.5153  1.5153  1.2525  1.1596  1.1596  0.8828
  0.8828  0.8435  0.8435  0.6506  0.6506  0.6849  0.6849  0.4446  0.4446  0.1776
  0.1776  0.6103  0.5836  0.5836  0.5380  0.4294  0.4294  0.4335  0.4335  0.3968
  0.3968  0.3108  0.3108  0.3553  0.3553  0.4160  0.4003  0.4003  0.3677

  free energy =  -0.143375890678E+04  energy without entropy=  -0.143366974677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3002(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0578: real time    0.0955
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3285: real time    2.3287
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4132: real time    2.4505

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5109380E-04  (-0.7550025E-04)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7068730 magnetization 

  free energy =  -0.143375895788E+04  energy without entropy=  -0.143366971035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5477: real time    0.5479
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17045.45630-17069.90732-17227.85119   -69.24073  -216.62759  -137.38714
  Hartree  2697.04653  2656.41571  2528.69309  -103.61332  -224.60364  -111.07725
  E(xc)   -3988.99874 -3992.00587 -3992.11290     1.89580    -2.18685    -1.76880
  Local    2054.76711  2117.36554  2414.92490   173.80538   447.47486   247.97270
  n-local -2680.59528 -2680.59528 -2680.59528     0.00000     0.00000     0.00000
  augment  1408.62371  1408.62371  1408.62371     0.00000     0.00000     0.00000
  Kinetic 10504.59060 10514.48394 10497.60202     8.34871    -4.93477     3.10802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.65384   -21.25105   -26.34713    11.19583    -0.87800     0.84753
  in kB     -18.22342   -15.09586   -18.71590     7.95305    -0.62369     0.60205
  external pressure =      -17.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.30 kB
  Total+kin.    -1.109       5.253      -0.250       6.465      -0.051       3.962


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.75895788 eV

  energy  without entropy=    -1433.66971035  energy(sigma->0) =    -1433.72920870
 
 d Force =-0.1279908E+00[-0.261E+00, 0.460E-02]  d Energy =-0.1285854E+00 0.595E-03
 d Force = 0.1978020E+01[-0.372E+00, 0.433E+01]  d Ewald  = 0.1978341E+01-0.320E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.758958  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.360270 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5247: real time    0.5754
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4619.39       4595.77

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5050: real time   15.9326


--------------------------------------- Iteration   3003(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0830
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7157: real time    3.7161
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8471: real time    3.8912

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1342355E+00  (-0.6373966E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7114110 magnetization 

  free energy =  -0.143362467124E+04  energy without entropy=  -0.143353903101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3003(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6596: real time    3.6599
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7896: real time    3.8218

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1141920E-01  (-0.1211403E-01)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7095656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.2429  2.1053  1.6327  1.6327  1.3681  1.3681  1.1606  1.1606  0.8401  0.8401
  1.0079  0.9743  0.8974  0.8974  0.5792  0.5792  0.5888  0.5888  0.5768  0.2043
  0.4732  0.4732  0.4410  0.4410  0.2771  0.2771  0.2735  0.4596  0.3663  0.3663
  0.4129  0.4129  0.3949  0.3411  0.3411  0.3794

  free energy =  -0.143363609044E+04  energy without entropy=  -0.143355040691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3003(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0666: real time    0.1078
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3920: real time    3.3923
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5515: real time    3.5937

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5119233E-03  (-0.6680251E-03)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7105757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.1870  2.1424  1.6777  1.6777  1.3692  1.3692  1.1900  1.1900  0.8950  0.8950
  1.0908  0.9105  0.9105  0.9301  0.5477  0.5477  0.6417  0.5143  0.5143  0.5655
  0.5655  0.2213  0.2213  0.4225  0.4225  0.2817  0.2817  0.3631  0.3631  0.4224
  0.4224  0.4502  0.3968  0.3968  0.3337  0.3714  0.3911

  free energy =  -0.143363660236E+04  energy without entropy=  -0.143355098073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3003(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3555: real time    2.3558
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4281: real time    2.4524

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3860799E-04  (-0.7429843E-04)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7105757 magnetization 

  free energy =  -0.143363664097E+04  energy without entropy=  -0.143355103153E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17040.45890-17068.85993-17235.99913   -66.88065  -208.25115  -138.56170
  Hartree  2703.61522  2653.59187  2522.86355  -100.69784  -220.97785  -111.54434
  E(xc)   -3989.07816 -3992.08052 -3992.14277     1.92199    -2.10702    -1.70849
  Local    2043.20427  2119.73080  2428.57287   168.36103   435.55261   249.95124
  n-local -2680.46397 -2680.46397 -2680.46397     0.00000     0.00000     0.00000
  augment  1408.63853  1408.63853  1408.63853     0.00000     0.00000     0.00000
  Kinetic 10505.28865 10514.43576 10497.87148     8.14704    -4.59632     2.75824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.88583   -20.63894   -26.29092    10.85158    -0.37973     0.89494
  in kB     -17.67785   -14.66104   -18.67597     7.70851    -0.26975     0.63572
  external pressure =      -17.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.64 kB
  Total+kin.    -0.683       5.760      -0.158       6.214       0.364       3.968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.63664097 eV

  energy  without entropy=    -1433.55103153  energy(sigma->0) =    -1433.60810449
 
 d Force =-0.1217628E+00[-0.256E+00, 0.121E-01]  d Energy =-0.1223169E+00 0.554E-03
 d Force = 0.2102855E+01[-0.277E+00, 0.448E+01]  d Ewald  = 0.2103058E+01-0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.636641  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.237954 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5339: real time    0.5926
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4624.59       4593.52

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5648: real time   15.8605


--------------------------------------- Iteration   3004(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0745
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7834: real time    3.7837
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0603
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9140: real time    3.9493

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1317612E+00  (-0.7077628E-02)
 number of electron     896.0000231 magnetization 
 augmentation part      199.7175771 magnetization 

  free energy =  -0.143350484113E+04  energy without entropy=  -0.143342615970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3004(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6191: real time    3.6195
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7498: real time    3.7842

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1185503E-01  (-0.1253982E-01)
 number of electron     896.0000231 magnetization 
 augmentation part      199.7146693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.2385  2.1009  1.6438  1.6438  1.3543  1.3543  1.2761  1.2761  0.9324  0.9324
  1.0545  1.0059  0.8598  0.8598  0.5977  0.5977  0.6925  0.6925  0.6325  0.6325
  0.1906  0.5651  0.4054  0.4054  0.4644  0.4644  0.2809  0.2809  0.3711  0.3711
  0.4537  0.3930  0.3930  0.3114  0.3352  0.3352  0.4078  0.3899  0.3731

  free energy =  -0.143351669617E+04  energy without entropy=  -0.143343808805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3004(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0739
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4260: real time    3.4263
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5567: real time    3.5984

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5825572E-03  (-0.7152790E-03)
 number of electron     896.0000231 magnetization 
 augmentation part      199.7143850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7481
  2.1065  2.1065  1.6795  1.6795  1.4031  1.4031  0.9594  0.9594  0.9553  0.9553
  0.8587  0.8587  0.6575  0.6575  0.7064  0.7064  0.6096  0.1924  0.5468  0.4244
  0.4244  0.3796  0.3796  0.4749  0.4749  0.3212  0.3212  0.2881  0.4014  0.4014
  0.3261  0.3261  0.4211  0.4211  0.3958

  free energy =  -0.143351727873E+04  energy without entropy=  -0.143343883575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3004(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0915
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3419: real time    2.3422
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4044: real time    2.4570

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5466670E-04  (-0.8573022E-04)
 number of electron     896.0000231 magnetization 
 augmentation part      199.7143850 magnetization 

  free energy =  -0.143351733339E+04  energy without entropy=  -0.143343875893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5515: real time    0.5527
    STRESS:  cpu time    0.2030: real time    0.2031
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17035.36872-17068.63250-17243.45194   -65.28746  -200.76026  -141.07778
  Hartree  2710.16947  2650.26833  2517.43849   -98.00184  -218.14276  -113.13776
  E(xc)   -3989.18943 -3992.15916 -3992.19722     1.94400    -2.01218    -1.66208
  Local    2031.60571  2123.55745  2441.14396   163.80621   425.42904   254.44616
  n-local -2680.42053 -2680.42053 -2680.42053     0.00000     0.00000     0.00000
  augment  1408.66501  1408.66501  1408.66501     0.00000     0.00000     0.00000
  Kinetic 10506.07700 10514.38278 10498.26099     7.91261    -4.29734     2.42895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.09296   -19.97010   -26.19272    10.37352     0.21650     0.99748
  in kB     -17.11463   -14.18592   -18.60621     7.36892     0.15379     0.70857
  external pressure =      -16.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.01 kB
  Total+kin.    -0.230       6.295      -0.034       5.875       0.833       3.986


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.51733339 eV

  energy  without entropy=    -1433.43875893  energy(sigma->0) =    -1433.49114191
 
 d Force =-0.1190280E+00[-0.254E+00, 0.159E-01]  d Energy =-0.1193076E+00 0.280E-03
 d Force = 0.2134970E+01[-0.270E+00, 0.454E+01]  d Ewald  = 0.2135043E+01-0.727E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.517333  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.118646 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5336: real time    0.5941
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4626.14       4590.28

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5730: real time   15.9059


--------------------------------------- Iteration   3005(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0707
    SETDIJ:  cpu time    0.0269: real time    0.0271
     EDDAV:  cpu time    3.7177: real time    3.7179
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8486: real time    3.8802

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1316842E+00  (-0.6361672E-02)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7226287 magnetization 

  free energy =  -0.143338559449E+04  energy without entropy=  -0.143331699398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3005(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0698
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6184: real time    3.6187
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7486: real time    3.7831

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1072651E-01  (-0.1146428E-01)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7186225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.0833  1.8231  1.8231  1.7257  1.5708  1.5708  0.7984  0.7984  0.9311  0.9311
  0.8925  0.8925  0.9227  0.9227  0.8370  0.8370  0.6542  0.6542  0.1603  0.5852
  0.4091  0.4091  0.4860  0.4860  0.4552  0.4552  0.3965  0.3965  0.4390  0.3365
  0.3365  0.3089  0.3089  0.3186  0.3635  0.3635  0.3938

  free energy =  -0.143339632099E+04  energy without entropy=  -0.143332735774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3005(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0798
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.5365: real time    3.5369
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6675: real time    3.7122

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5309039E-03  (-0.7262489E-03)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7203471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1147  1.8431  1.6995  1.6995  1.6278  1.6278  1.1345  1.1345  0.7949  0.7949
  0.9082  0.9082  0.9292  0.9292  0.8690  0.8690  0.6779  0.6779  0.1715  0.5897
  0.4140  0.4140  0.4749  0.4749  0.2881  0.2881  0.3851  0.3851  0.4348  0.4348
  0.3323  0.3323  0.4558  0.4336  0.3327  0.4077  0.3653  0.3653

  free energy =  -0.143339685190E+04  energy without entropy=  -0.143332813856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3005(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0272
     EDDAV:  cpu time    2.4124: real time    2.4128
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    2.5439: real time    2.5782

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4062903E-04  (-0.1003025E-03)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7202400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.0324  1.9821  1.9821  1.7900  1.7900  1.2540  1.2540  1.1555  0.9966  0.9966
  0.8715  0.8715  0.8275  0.8275  0.8651  0.8651  0.7167  0.7167  0.6205  0.1711
  0.5051  0.5051  0.4124  0.4124  0.4959  0.4959  0.4552  0.4552  0.2861  0.2861
  0.3881  0.3881  0.3354  0.3354  0.4045  0.3413  0.3624  0.3624  0.3761

  free energy =  -0.143339689253E+04  energy without entropy=  -0.143332815492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3005(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    1.9774: real time    1.9778
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0413: real time    2.0738

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.5593327E-05  (-0.2447866E-04)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7202400 magnetization 

  free energy =  -0.143339689812E+04  energy without entropy=  -0.143332798428E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0707: real time    0.0708
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.14723-17069.14729-17250.24448   -64.45299  -194.33778  -145.01782
  Hartree  2716.44635  2646.22259  2513.04200   -95.69441  -216.08684  -115.72781
  E(xc)   -3989.31885 -3992.24377 -3992.27215     1.96771    -1.90644    -1.62787
  Local    2020.15202  2128.87308  2452.01047   160.39451   417.23332   261.38817
  n-local -2680.48565 -2680.48565 -2680.48565     0.00000     0.00000     0.00000
  augment  1408.71276  1408.71276  1408.71276     0.00000     0.00000     0.00000
  Kinetic 10506.98357 10514.41587 10498.81723     7.62468    -4.01075     2.13376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.28852   -19.28388   -26.05129     9.83949     0.89151     1.14842
  in kB     -16.54319   -13.69846   -18.50575     6.98956     0.63329     0.81579
  external pressure =      -16.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.40 kB
  Total+kin.     0.240       6.832       0.118       5.503       1.345       4.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39689812 eV

  energy  without entropy=    -1433.32798428  energy(sigma->0) =    -1433.37392684
 
 d Force =-0.1205261E+00[-0.257E+00, 0.163E-01]  d Energy =-0.1204353E+00-0.908E-04
 d Force = 0.2085883E+01[-0.341E+00, 0.451E+01]  d Ewald  = 0.2085817E+01 0.660E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.2070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0084

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.396898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.998211 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5368: real time    0.6835
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4628.39       4589.86

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   17.8278: real time   18.3361


--------------------------------------- Iteration   3006(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0688
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8307: real time    3.8311
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9597: real time    3.9901

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1389529E+00  (-0.6392710E-02)
 number of electron     896.0000346 magnetization 
 augmentation part      199.7266390 magnetization 

  free energy =  -0.143325793962E+04  energy without entropy=  -0.143320061044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3006(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1099: real time    0.1359
    SETDIJ:  cpu time    0.0249: real time    0.0264
     EDDAV:  cpu time    3.6304: real time    3.6307
       DOS:  cpu time    0.0022: real time    0.6234
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8333: real time    4.4824

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1144899E-01  (-0.1230206E-01)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7264475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.2148  2.0707  1.8522  1.6798  1.6798  1.4658  0.9888  0.9888  0.9439  0.9439
  0.9892  0.9892  0.9830  0.7310  0.7310  0.7210  0.5887  0.5887  0.5273  0.5273
  0.4805  0.4805  0.3845  0.3845  0.2994  0.2994  0.2452  0.4639  0.4040  0.4040
  0.3890  0.3890  0.3268  0.3268  0.3426  0.3808

  free energy =  -0.143326938861E+04  energy without entropy=  -0.143321211925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3006(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.3784
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4511: real time    3.4514
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    3.5780: real time    3.9263

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5406308E-03  (-0.7700714E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7265629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2127  1.9974  1.9190  1.9190  1.4613  1.4613  1.3120  1.3120  0.9649  0.9649
  0.9189  0.9189  0.9066  0.7436  0.7436  0.7139  0.6018  0.6018  0.5645  0.5645
  0.2992  0.2992  0.4940  0.4940  0.3879  0.3879  0.2576  0.4817  0.4034  0.4034
  0.3076  0.3273  0.3273  0.3870  0.3870  0.3680  0.3906

  free energy =  -0.143326992924E+04  energy without entropy=  -0.143321270357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3006(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0947
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.5790: real time    2.5793
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    2.7216: real time    2.7691

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) :-0.2107876E-04  (-0.1157836E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7263327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2203  1.9780  1.9780  1.9983  1.5253  1.5253  1.3142  1.3142  1.0022  1.0022
  0.9163  0.9163  0.9082  0.7736  0.7736  0.6483  0.6483  0.7106  0.5673  0.5673
  0.5526  0.4925  0.4925  0.3017  0.3017  0.3802  0.3802  0.2573  0.4756  0.2932
  0.3998  0.3998  0.3299  0.3299  0.4181  0.3479  0.3820  0.3820

  free energy =  -0.143326995032E+04  energy without entropy=  -0.143321292288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3006(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0701
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    1.9899: real time    1.9901
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0548: real time    2.0892

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.1291883E-04  (-0.3099827E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.7263327 magnetization 

  free energy =  -0.143326993740E+04  energy without entropy=  -0.143321299354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5536: real time    0.5549
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17024.78681-17070.31121-17256.40920   -64.35794  -189.15158  -150.44532
  Hartree  2722.66016  2642.05472  2508.82797   -93.43831  -214.86916  -119.42456
  E(xc)   -3989.48520 -3992.34864 -3992.38438     1.98490    -1.78780    -1.61310
  Local    2008.71034  2134.99559  2462.14694   157.72294   411.15738   270.86966
  n-local -2680.61503 -2680.61503 -2680.61503     0.00000     0.00000     0.00000
  augment  1408.74910  1408.74910  1408.74910     0.00000     0.00000     0.00000
  Kinetic 10507.93595 10514.53192 10499.47005     7.31524    -3.75384     1.90475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.46296   -18.57503   -25.84602     9.22682     1.59501     1.29143
  in kB     -15.95675   -13.19492   -18.35993     6.55435     1.13303     0.91738
  external pressure =      -15.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.81 kB
  Total+kin.     0.735       7.377       0.311       5.079       1.862       4.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.26993740 eV

  energy  without entropy=    -1433.21299354  energy(sigma->0) =    -1433.25095611
 
 d Force =-0.1275286E+00[-0.267E+00, 0.116E-01]  d Energy =-0.1269607E+00-0.568E-03
 d Force = 0.1968604E+01[-0.474E+00, 0.441E+01]  d Ewald  = 0.1968407E+01 0.197E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.269937  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.871250 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5339: real time    0.6203
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4627.83       4590.42

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   18.0951: real time   19.3953


--------------------------------------- Iteration   3007(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0669
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.8008: real time    3.8011
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9332: real time    3.9588

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1489492E+00  (-0.5495800E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.7362342 magnetization 

  free energy =  -0.143312100109E+04  energy without entropy=  -0.143307709382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3007(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0737
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6656: real time    3.6660
       DOS:  cpu time    0.0019: real time    2.6869
    CHARGE:  cpu time    0.0562: real time    0.5877
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8027: real time    7.0481

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9519187E-02  (-0.1041760E-01)
 number of electron     896.0000209 magnetization 
 augmentation part      199.7317074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.1728  2.1728  2.0646  1.5332  1.5332  1.5590  1.1448  1.1448  0.9392  0.9392
  0.9209  0.9209  0.8104  0.6189  0.6189  0.6173  0.5246  0.5246  0.4901  0.4901
  0.3510  0.3510  0.3493  0.3493  0.2471  0.2706  0.2706  0.4607  0.4607  0.3949
  0.3949  0.3499  0.3899  0.3899  0.4667

  free energy =  -0.143313052027E+04  energy without entropy=  -0.143308648894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3007(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.2378
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4010: real time    3.4013
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.7327

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3371115E-03  (-0.5916323E-03)
 number of electron     896.0000209 magnetization 
 augmentation part      199.7330297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1682  2.1682  2.0723  1.5625  1.5625  1.5219  1.2067  1.2067  0.9707  0.9707
  0.9114  0.9114  0.8651  0.6197  0.6197  0.6184  0.5444  0.5444  0.5085  0.5085
  0.3859  0.3859  0.3971  0.3971  0.3231  0.3231  0.2446  0.2837  0.2837  0.4607
  0.4607  0.4468  0.3657  0.3657  0.3842  0.4097

  free energy =  -0.143313085739E+04  energy without entropy=  -0.143308672166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3007(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.1001
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2700: real time    2.2703
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3561: real time    2.3990

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2141541E-04  (-0.6747185E-04)
 number of electron     896.0000209 magnetization 
 augmentation part      199.7330297 magnetization 

  free energy =  -0.143313087880E+04  energy without entropy=  -0.143308673303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17019.31137-17072.02065-17261.97555   -64.97026  -185.34879  -157.40168
  Hartree  2728.90528  2637.58645  2504.68506   -91.26329  -214.60755  -124.09920
  E(xc)   -3989.69231 -3992.48025 -3992.53496     1.99919    -1.66044    -1.61009
  Local    1997.11389  2141.94121  2471.65497   155.80215   407.44256   282.80794
  n-local -2680.78233 -2680.78233 -2680.78233     0.00000     0.00000     0.00000
  augment  1408.74525  1408.74525  1408.74525     0.00000     0.00000     0.00000
  Kinetic 10508.93186 10514.77110 10500.19241     6.97319    -3.49553     1.74534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.72122   -17.87070   -25.64663     8.54097     2.33024     1.44231
  in kB     -15.42985   -12.69460   -18.21829     6.06715     1.65531     1.02455
  external pressure =      -15.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.19 kB
  Total+kin.     1.180       7.913       0.492       4.605       2.388       4.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.13087880 eV

  energy  without entropy=    -1433.08673303  energy(sigma->0) =    -1433.11616354
 
 d Force =-0.1393201E+00[-0.280E+00, 0.103E-02]  d Energy =-0.1390586E+00-0.261E-03
 d Force = 0.1800218E+01[-0.653E+00, 0.425E+01]  d Ewald  = 0.1799923E+01 0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1506


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.130879  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.732191 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5375: real time    0.6389
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4628.39       4590.98

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5800: real time   19.4021


--------------------------------------- Iteration   3008(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0652
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8422: real time    3.8425
       DOS:  cpu time    0.0022: real time    0.0203
    CHARGE:  cpu time    0.0571: real time    0.0697
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9713: real time    4.0256

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1666523E+00  (-0.6020609E-02)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7400793 magnetization 

  free energy =  -0.143296420510E+04  energy without entropy=  -0.143293219175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3008(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1321: real time    0.1559
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6463: real time    3.6468
       DOS:  cpu time    0.0022: real time    1.5404
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8725: real time    5.4356

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1022437E-01  (-0.1089793E-01)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7385809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1819  2.0788  2.0788  1.7031  1.7031  1.5398  1.3011  1.3011  0.9796  0.9796
  0.9521  0.9521  0.7368  0.7368  0.7689  0.5581  0.5581  0.2984  0.2984  0.5468
  0.5468  0.2162  0.5584  0.5584  0.4730  0.4730  0.3783  0.3783  0.5273  0.2830
  0.2830  0.4135  0.4135  0.4295  0.3715  0.3715  0.3371  0.3580

  free energy =  -0.143297442946E+04  energy without entropy=  -0.143294269765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3008(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.9713
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3542: real time    3.3545
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4830: real time    4.4206

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3906209E-03  (-0.6256505E-03)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7406538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.2392  2.0901  2.0901  1.7241  1.7241  1.5758  1.3006  1.3006  1.0652  1.0652
  0.9011  0.9011  0.8352  0.7124  0.7124  0.6163  0.6163  0.3903  0.3903  0.5981
  0.5459  0.5459  0.2116  0.4862  0.4862  0.5283  0.5283  0.3336  0.3336  0.2855
  0.2855  0.4047  0.4047  0.4229  0.3763  0.3763  0.3816  0.3267  0.3368

  free energy =  -0.143297482009E+04  energy without entropy=  -0.143294286753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3008(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3112: real time    2.3114
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3759: real time    2.4077

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3649136E-04  (-0.7443660E-04)
 number of electron     896.0000040 magnetization 
 augmentation part      199.7406538 magnetization 

  free energy =  -0.143297485658E+04  energy without entropy=  -0.143294305136E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17013.77273-17074.16326-17266.97024   -66.24908  -183.04877  -165.90261
  Hartree  2734.76025  2633.18356  2501.17010   -89.59911  -215.19845  -129.73254
  E(xc)   -3989.91674 -3992.61747 -3992.70374     2.00887    -1.52330    -1.61531
  Local    1985.98636  2149.33727  2480.08280   155.08847   406.08755   297.21056
  n-local -2681.07328 -2681.07328 -2681.07328     0.00000     0.00000     0.00000
  augment  1408.76133  1408.76133  1408.76133     0.00000     0.00000     0.00000
  Kinetic 10509.98269 10515.17160 10501.00861     6.61923    -3.26740     1.64396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.90360   -17.03174   -25.35591     7.86838     3.04962     1.60407
  in kB     -14.84904   -12.09863   -18.01178     5.58937     2.16632     1.13946
  external pressure =      -14.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.65 kB
  Total+kin.     1.690       8.540       0.729       4.139       2.891       3.983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.97485658 eV

  energy  without entropy=    -1432.94305136  energy(sigma->0) =    -1432.96425484
 
 d Force =-0.1557080E+00[-0.298E+00,-0.131E-01]  d Energy =-0.1560222E+00 0.314E-03
 d Force = 0.1598812E+01[-0.859E+00, 0.406E+01]  d Ewald  = 0.1598413E+01 0.398E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.974857  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.576169 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5316: real time    0.5900
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4630.08       4590.28

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6790: real time   18.4360


--------------------------------------- Iteration   3009(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0714
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7558: real time    3.7561
       DOS:  cpu time    0.0022: real time    1.4098
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8854: real time    5.3243

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1872642E+00  (-0.5876434E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7522937 magnetization 

  free energy =  -0.143278755593E+04  energy without entropy=  -0.143276615431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3009(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.7025
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6458: real time    3.6461
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7761: real time    4.4426

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1054545E-01  (-0.1115617E-01)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7486738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.2000  2.2000  1.8654  1.8654  1.4318  1.2314  1.2314  1.0840  1.0840  0.8488
  0.8488  0.8528  0.8528  0.7281  0.7281  0.6275  0.6275  0.4433  0.4433  0.2290
  0.2367  0.4217  0.4217  0.4573  0.4573  0.3655  0.3655  0.4672  0.4672  0.3003
  0.3416  0.3416  0.3383  0.4154  0.4154  0.3901

  free energy =  -0.143279810138E+04  energy without entropy=  -0.143277689391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3009(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0758
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3610: real time    3.3613
       DOS:  cpu time    0.0022: real time    1.2645
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4913: real time    4.7943

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4697969E-03  (-0.6434007E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7487353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  2.2050  2.1154  1.9891  1.8697  1.4194  1.1971  1.1971  1.0872  1.0872  0.8567
  0.8567  0.8560  0.8560  0.7911  0.7911  0.6546  0.6546  0.4589  0.4589  0.4035
  0.4035  0.2226  0.2290  0.3594  0.3594  0.4576  0.4576  0.5015  0.5015  0.4206
  0.4206  0.3000  0.3413  0.3413  0.3363  0.3915  0.4302

  free energy =  -0.143279857118E+04  energy without entropy=  -0.143277716620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3009(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0891
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3576: real time    2.3578
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4198: real time    2.4743

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5078867E-04  (-0.7648206E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7487353 magnetization 

  free energy =  -0.143279862197E+04  energy without entropy=  -0.143277717098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17008.24989-17076.62608-17271.41650   -68.14625  -182.33961  -175.93639
  Hartree  2740.49157  2628.81415  2498.06467   -88.32871  -216.74037  -136.45259
  E(xc)   -3990.16835 -3992.77885 -3992.90460     2.00687    -1.37645    -1.62893
  Local    1975.03513  2156.97152  2487.60102   155.35393   407.25292   314.14725
  n-local -2681.41724 -2681.41724 -2681.41724     0.00000     0.00000     0.00000
  augment  1408.75916  1408.75916  1408.75916     0.00000     0.00000     0.00000
  Kinetic 10511.06886 10515.74033 10501.87071     6.29198    -3.07408     1.60264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.11224   -16.16848   -25.07426     7.17781     3.72242     1.73198
  in kB     -14.28690   -11.48541   -17.81171     5.09882     2.64425     1.23032
  external pressure =      -14.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.11 kB
  Total+kin.     2.192       9.180       0.948       3.658       3.352       3.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.79862197 eV

  energy  without entropy=    -1432.77717098  energy(sigma->0) =    -1432.79147164
 
 d Force =-0.1762158E+00[-0.320E+00,-0.324E-01]  d Energy =-0.1762346E+00 0.188E-04
 d Force = 0.1386890E+01[-0.107E+01, 0.384E+01]  d Ewald  = 0.1386402E+01 0.487E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.798622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.399935 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5400: real time    0.6009
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4633.59       4589.58

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5237: real time   19.1674


--------------------------------------- Iteration   3010(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0717
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8319: real time    3.8322
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9634: real time    3.9945

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2078061E+00  (-0.4460955E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7586721 magnetization 

  free energy =  -0.143259076505E+04  energy without entropy=  -0.143257628551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3010(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0680
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6152: real time    3.6155
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7533: real time    3.7781

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8613249E-02  (-0.9263992E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7605252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.2321  2.0701  2.0701  1.8971  1.5548  1.1384  1.1384  1.0847  1.0847  0.9634
  0.9634  0.8938  0.8938  0.8804  0.7738  0.6719  0.6719  0.6932  0.4705  0.4705
  0.2111  0.2418  0.4136  0.4136  0.3539  0.3539  0.5231  0.2849  0.4360  0.4360
  0.3428  0.3428  0.3339  0.4231  0.4231  0.3767  0.4457  0.4457  0.4186

  free energy =  -0.143259937829E+04  energy without entropy=  -0.143258502303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3010(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0729
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3758: real time    3.3761
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5066: real time    3.5441

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3830040E-03  (-0.4894931E-03)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7586039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.2167  2.2167  1.9865  1.8048  1.2875  1.2875  1.0711  1.0711  0.8976  0.8976
  0.9328  0.8760  0.8760  0.7115  0.5872  0.5872  0.6185  0.6185  0.3935  0.3935
  0.2877  0.2877  0.2412  0.2986  0.2986  0.5044  0.5044  0.3995  0.3995  0.3043
  0.4511  0.3764  0.3764  0.4139  0.4139

  free energy =  -0.143259976130E+04  energy without entropy=  -0.143258541408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3010(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0740
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1853: real time    2.1855
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2470: real time    2.2854

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4711848E-04  (-0.5472279E-04)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7586039 magnetization 

  free energy =  -0.143259980842E+04  energy without entropy=  -0.143258542392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0400: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17002.84605-17079.29472-17275.33565   -70.60709  -183.27538  -187.46592
  Hartree  2745.62343  2624.81287  2495.09307   -87.18911  -219.28726  -144.26792
  E(xc)   -3990.44185 -3992.95677 -3993.13140     1.99759    -1.21642    -1.64669
  Local    1964.93709  2164.42941  2494.62333   156.30891   411.06525   333.62725
  n-local -2681.86311 -2681.86311 -2681.86311     0.00000     0.00000     0.00000
  augment  1408.76648  1408.76648  1408.76648     0.00000     0.00000     0.00000
  Kinetic 10512.20616 10516.46087 10502.79162     6.00450    -2.94290     1.60387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.24934   -15.27646   -24.68714     6.51480     4.34328     1.85058
  in kB     -13.67393   -10.85176   -17.53671     4.62784     3.08529     1.31458
  external pressure =      -14.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.61 kB
  Total+kin.     2.758       9.837       1.232       3.191       3.769       3.876


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.59980842 eV

  energy  without entropy=    -1432.58542392  energy(sigma->0) =    -1432.59501359
 
 d Force =-0.1986522E+00[-0.343E+00,-0.542E-01]  d Energy =-0.1988135E+00 0.161E-03
 d Force = 0.1184267E+01[-0.127E+01, 0.363E+01]  d Ewald  = 0.1183739E+01 0.527E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.599808  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.201121 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5236: real time    0.6270
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4633.45       4588.59

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4098: real time   15.7547


--------------------------------------- Iteration   3011(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0767
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7528: real time    3.7531
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    3.8796: real time    3.9209

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2302896E+00  (-0.3991647E-02)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7725562 magnetization 

  free energy =  -0.143236947172E+04  energy without entropy=  -0.143235815294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3011(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0980
    SETDIJ:  cpu time    0.0253: real time    0.0271
     EDDAV:  cpu time    3.5972: real time    3.5978
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7375: real time    3.7925

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8055084E-02  (-0.8766256E-02)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7697687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.2077  2.2077  2.0335  1.7617  1.3811  1.3811  1.0576  1.0576  1.0491  0.9918
  0.9918  0.8775  0.8775  0.7955  0.7955  0.6923  0.6051  0.6051  0.5017  0.5017
  0.3786  0.3786  0.2639  0.2639  0.4073  0.4073  0.2643  0.3000  0.3000  0.4968
  0.4598  0.4598  0.4459  0.4026  0.4026  0.3683  0.3683

  free energy =  -0.143237752680E+04  energy without entropy=  -0.143236597316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3011(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0738
    SETDIJ:  cpu time    0.0252: real time    0.0259
     EDDAV:  cpu time    3.4802: real time    3.4823
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6201: real time    3.6505

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3650193E-03  (-0.5116558E-03)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7699805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.2130  2.2130  2.0354  1.7864  1.3253  1.3253  1.1785  1.1785  0.8671  0.8671
  0.9867  0.9867  0.9990  0.9132  0.9132  0.5341  0.5341  0.5743  0.5743  0.6373
  0.2252  0.2687  0.2687  0.3661  0.3661  0.4237  0.4237  0.3018  0.3018  0.5187
  0.3085  0.4693  0.4693  0.4028  0.4028  0.4384  0.3669  0.3669

  free energy =  -0.143237789182E+04  energy without entropy=  -0.143236643943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3011(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0710
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.1803: real time    2.1805
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2489: real time    2.2797

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1671949E-04  (-0.5435425E-04)
 number of electron     896.0000169 magnetization 
 augmentation part      199.7699805 magnetization 

  free energy =  -0.143237790854E+04  energy without entropy=  -0.143236646465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16997.68401-17082.05674-17278.74754   -73.57096  -185.87424  -200.42724
  Hartree  2750.72933  2620.75989  2492.50433   -86.41344  -222.55919  -152.87880
  E(xc)   -3990.74817 -3993.16681 -3993.38716     1.97481    -1.04140    -1.66547
  Local    1955.11948  2171.96407  2500.88014   158.11349   417.22092   355.24443
  n-local -2682.35284 -2682.35284 -2682.35284     0.00000     0.00000     0.00000
  augment  1408.76019  1408.76019  1408.76019     0.00000     0.00000     0.00000
  Kinetic 10513.41444 10517.33579 10503.70919     5.79827    -2.88772     1.61936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.39306   -14.38793   -24.26517     5.90216     4.85836     1.89228
  in kB     -13.06566   -10.22058   -17.23697     4.19265     3.45118     1.34420
  external pressure =      -13.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.12 kB
  Total+kin.     3.331      10.490       1.529       2.753       4.109       3.766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.37790854 eV

  energy  without entropy=    -1432.36646465  energy(sigma->0) =    -1432.37409391
 
 d Force =-0.2213409E+00[-0.366E+00,-0.768E-01]  d Energy =-0.2218999E+00 0.559E-03
 d Force = 0.1012686E+01[-0.142E+01, 0.345E+01]  d Ewald  = 0.1012122E+01 0.564E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.377909  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.979221 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5156: real time    0.6143
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4631.91       4586.34

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4041: real time   15.7600


--------------------------------------- Iteration   3012(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1114
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8092: real time    3.8095
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9402: real time    4.0111

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2522077E+00  (-0.4570437E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7814321 magnetization 

  free energy =  -0.143212568417E+04  energy without entropy=  -0.143211273255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3012(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1387
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6234: real time    3.6237
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8033: real time    3.8577

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8106504E-02  (-0.8856953E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7817411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2430  2.2430  2.0458  1.6108  1.6108  1.3979  1.3979  0.8878  0.8878  0.9867
  0.9416  0.9416  0.7176  0.7176  0.6652  0.6396  0.6396  0.5102  0.5102  0.4373
  0.4373  0.2331  0.2702  0.3698  0.3698  0.4074  0.4074  0.4476  0.3391  0.3391
  0.3071  0.3287  0.3643  0.3935  0.3935

  free energy =  -0.143213379067E+04  energy without entropy=  -0.143212102333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3012(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0757
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4028: real time    3.4031
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5440: real time    3.5720

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3825181E-03  (-0.5290343E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7822591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.2302  2.2302  2.0494  1.6331  1.6331  1.4065  1.4065  1.0786  0.9032  0.9032
  0.9701  0.9701  0.7478  0.7478  0.6852  0.6852  0.6453  0.4072  0.4072  0.5032
  0.5032  0.2361  0.3266  0.3266  0.2809  0.4710  0.4175  0.4175  0.4182  0.4182
  0.3665  0.3665  0.3331  0.3937  0.3509  0.3662

  free energy =  -0.143213417319E+04  energy without entropy=  -0.143212166268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3012(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0860
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2177: real time    2.2180
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2829: real time    2.3331

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2685375E-04  (-0.6327266E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.7822591 magnetization 

  free energy =  -0.143213420005E+04  energy without entropy=  -0.143212168681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16992.89751-17084.80641-17281.67286   -76.97196  -190.11754  -214.72923
  Hartree  2755.08815  2616.97265  2490.23376   -85.87215  -226.79036  -162.39818
  E(xc)   -3991.07017 -3993.38604 -3993.66289     1.93129    -0.84800    -1.68169
  Local    1946.55885  2179.22794  2506.50706   160.49034   425.95982   379.02627
  n-local -2682.93939 -2682.93939 -2682.93939     0.00000     0.00000     0.00000
  augment  1408.77592  1408.77592  1408.77592     0.00000     0.00000     0.00000
  Kinetic 10514.69634 10518.37249 10504.64958     5.69371    -2.90322     1.66192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.41929   -13.41432   -23.74030     5.27123     5.30069     1.87909
  in kB     -12.37394    -9.52898   -16.86412     3.74446     3.76539     1.33483
  external pressure =      -12.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.70 kB
  Total+kin.     4.001      11.200       1.888       2.293       4.397       3.624


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.13420005 eV

  energy  without entropy=    -1432.12168681  energy(sigma->0) =    -1432.13002897
 
 d Force =-0.2429387E+00[-0.387E+00,-0.985E-01]  d Energy =-0.2437085E+00 0.770E-03
 d Force = 0.8892486E+00[-0.153E+01, 0.331E+01]  d Ewald  = 0.8886943E+00 0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.134200  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.735513 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5327: real time    0.6047
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4634.02       4586.20

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5321: real time   15.9086


--------------------------------------- Iteration   3013(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0817
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8176: real time    3.8179
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9484: real time    3.9908

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2716310E+00  (-0.5151735E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7978398 magnetization 

  free energy =  -0.143186254219E+04  energy without entropy=  -0.143184605578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3013(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0766
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6277: real time    3.6280
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7708: real time    3.8034

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8288015E-02  (-0.9032529E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7974145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2876  2.2876  2.0936  1.8739  1.5454  1.5454  1.3397  1.1020  1.0088  1.0088
  0.7732  0.7732  0.9279  0.9279  0.8127  0.8127  0.6555  0.4306  0.4306  0.5445
  0.5445  0.4705  0.4705  0.3436  0.3436  0.2702  0.2702  0.4700  0.4700  0.4244
  0.4244  0.3623  0.3623  0.3333  0.3333  0.3759  0.3704  0.3704

  free energy =  -0.143187083020E+04  energy without entropy=  -0.143185420239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3013(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0748
    SETDIJ:  cpu time    0.0257: real time    0.0267
     EDDAV:  cpu time    3.4448: real time    3.4451
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5762: real time    3.6135

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3782187E-03  (-0.5473720E-03)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7962953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.2958  2.2958  2.0461  1.8894  1.6155  1.6155  1.4010  1.0592  1.0592  0.9512
  0.9512  0.9423  0.7626  0.7626  0.8334  0.8334  0.6926  0.4724  0.4724  0.5678
  0.5678  0.4801  0.4801  0.4032  0.4032  0.2719  0.2719  0.3507  0.3507  0.3057
  0.3057  0.4786  0.4473  0.4473  0.3830  0.3830  0.3723  0.3944  0.3944

  free energy =  -0.143187120842E+04  energy without entropy=  -0.143185455263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3013(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0857
    SETDIJ:  cpu time    0.0257: real time    0.0262
     EDDAV:  cpu time    2.2327: real time    2.2330
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2966: real time    2.3471

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3471976E-04  (-0.6693340E-04)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7962953 magnetization 

  free energy =  -0.143187124314E+04  energy without entropy=  -0.143185456928E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16988.62733-17087.44471-17284.13500   -80.73847  -195.95122  -230.25505
  Hartree  2758.75374  2613.83271  2488.00199   -85.75825  -231.70043  -172.48325
  E(xc)   -3991.40287 -3993.60679 -3993.94924     1.87305    -0.64112    -1.69514
  Local    1939.26353  2185.71355  2511.83623   163.66695   436.88168   404.50397
  n-local -2683.59668 -2683.59668 -2683.59668     0.00000     0.00000     0.00000
  augment  1408.81364  1408.81364  1408.81364     0.00000     0.00000     0.00000
  Kinetic 10516.08636 10519.54488 10505.59565     5.69293    -2.97297     1.70114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.34109   -12.37488   -23.06488     4.73621     5.61594     1.77166
  in kB     -11.60803    -8.79060   -16.38433     3.36441     3.98933     1.25852
  external pressure =      -12.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      6.35 kB
  Total+kin.     4.760      11.955       2.345       1.893       4.598       3.427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.87124314 eV

  energy  without entropy=    -1431.85456928  energy(sigma->0) =    -1431.86568518
 
 d Force =-0.2625247E+00[-0.407E+00,-0.118E+00]  d Energy =-0.2629569E+00 0.432E-03
 d Force = 0.8308937E+00[-0.157E+01, 0.323E+01]  d Ewald  = 0.8303777E+00 0.516E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.871243  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.472556 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5424: real time    0.6888
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4634.86       4583.53

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5770: real time   16.0079


--------------------------------------- Iteration   3014(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0676
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8407: real time    3.8411
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9753: real time    3.9992

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2869869E+00  (-0.4487171E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.8128749 magnetization 

  free energy =  -0.143158422155E+04  energy without entropy=  -0.143156148897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3014(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0970
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6684: real time    3.6687
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8115: real time    3.8600

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7985299E-02  (-0.8752705E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.8123374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.2446  2.2446  1.9482  1.9482  1.5872  1.3879  1.3879  1.0826  1.0826  0.8240
  0.8240  0.8550  0.8550  0.8073  0.8073  0.7136  0.4806  0.4806  0.5260  0.5260
  0.2471  0.2471  0.4530  0.4530  0.5199  0.4920  0.4920  0.3542  0.3542  0.3911
  0.3911  0.4073  0.3663  0.3663  0.3249  0.3249

  free energy =  -0.143159220685E+04  energy without entropy=  -0.143156951376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3014(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0777
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4753: real time    3.4758
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6063: real time    3.6496

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3356989E-03  (-0.5612397E-03)
 number of electron     895.9999968 magnetization 
 augmentation part      199.8125366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.2511  2.2511  2.0189  2.0189  1.5970  1.4089  1.4089  1.0844  1.0844  0.8112
  0.8112  0.9025  0.9025  0.8497  0.8497  0.7490  0.5426  0.5426  0.5136  0.5136
  0.5516  0.5516  0.2424  0.4320  0.4320  0.3833  0.3833  0.3508  0.3508  0.4626
  0.2763  0.2993  0.3984  0.3984  0.3478  0.3478  0.3941

  free energy =  -0.143159254255E+04  energy without entropy=  -0.143156988129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3014(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3732: real time    2.3736
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4364: real time    2.4673

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1932838E-04  (-0.8957537E-04)
 number of electron     895.9999968 magnetization 
 augmentation part      199.8125366 magnetization 

  free energy =  -0.143159256187E+04  energy without entropy=  -0.143156977942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16985.01557-17089.87922-17286.16130   -84.79136  -203.28766  -246.86504
  Hartree  2762.29022  2611.15843  2485.76914   -85.76837  -237.31684  -183.46908
  E(xc)   -3991.75530 -3993.85296 -3994.26593     1.79645    -0.42030    -1.70587
  Local    1932.80416  2191.42042  2516.89113   167.24252   449.92703   431.89460
  n-local -2684.26793 -2684.26793 -2684.26793     0.00000     0.00000     0.00000
  augment  1408.82436  1408.82436  1408.82436     0.00000     0.00000     0.00000
  Kinetic 10517.43783 10520.78693 10506.48399     5.80111    -3.09173     1.72224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.31370   -11.44144   -22.35801     4.28036     5.81049     1.57684
  in kB     -10.87821    -8.12752   -15.88220     3.04059     4.12753     1.12012
  external pressure =      -11.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      6.98 kB
  Total+kin.     5.497      12.632       2.814       1.540       4.722       3.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.59256187 eV

  energy  without entropy=    -1431.56977942  energy(sigma->0) =    -1431.58496772
 
 d Force =-0.2785872E+00[-0.422E+00,-0.135E+00]  d Energy =-0.2786813E+00 0.940E-04
 d Force = 0.8496979E+00[-0.153E+01, 0.323E+01]  d Ewald  = 0.8492457E+00 0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1298


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.592562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.193874 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5394: real time    0.6203
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4636.55       4582.69

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.7926: real time   16.1237


--------------------------------------- Iteration   3015(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0977
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7393: real time    3.7397
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8692: real time    3.9285

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2994695E+00  (-0.5115772E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.8265979 magnetization 

  free energy =  -0.143129307309E+04  energy without entropy=  -0.143126275503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3015(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0840
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8272

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8869611E-02  (-0.9627747E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.8244749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2632  2.2632  1.9619  1.9619  1.6837  1.5350  1.5350  1.0920  1.0920  0.9493
  0.9493  0.9725  0.8208  0.8208  0.8567  0.8567  0.5832  0.5832  0.6562  0.5019
  0.5019  0.4660  0.4660  0.5363  0.2314  0.4894  0.4894  0.3919  0.3919  0.3555
  0.3555  0.2834  0.2834  0.3926  0.3926  0.3407  0.3407  0.3991  0.3864

  free energy =  -0.143130194270E+04  energy without entropy=  -0.143127188821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3015(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0793
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4711: real time    3.4714
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0649
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6183: real time    3.6561

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3599214E-03  (-0.6151457E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.8258914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.1964  2.1964  1.9485  1.9485  1.8258  1.8258  1.1646  1.1646  0.8908  0.8908
  0.8027  0.8027  0.7526  0.7526  0.5854  0.5854  0.7001  0.5804  0.5804  0.5983
  0.4082  0.4082  0.4687  0.4687  0.2502  0.2502  0.4722  0.3639  0.3639  0.3203
  0.3203  0.3535  0.3895  0.3895  0.4208

  free energy =  -0.143130230262E+04  energy without entropy=  -0.143127230747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3015(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0957
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4888: real time    2.4894
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    2.6198: real time    2.6762

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.4038929E-04  (-0.1008327E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.8264012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.1981  2.1981  1.9444  1.9444  1.8418  1.8418  1.2454  1.2454  0.9577  0.9577
  0.7810  0.7810  0.6482  0.6482  0.7226  0.7226  0.7377  0.6120  0.6120  0.5799
  0.5063  0.5063  0.4288  0.4288  0.2529  0.2747  0.2747  0.4781  0.3495  0.3495
  0.3158  0.4046  0.4046  0.3720  0.3720  0.3430

  free energy =  -0.143130234301E+04  energy without entropy=  -0.143127237080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3015(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0801
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    1.9772: real time    1.9774
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0414: real time    2.0857

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.6816692E-05  (-0.2299813E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.8264012 magnetization 

  free energy =  -0.143130233619E+04  energy without entropy=  -0.143127225080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5682: real time    0.5685
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16982.19804-17092.02687-17287.78302   -89.04366  -212.00854  -264.39887
  Hartree  2764.04473  2609.29547  2483.45532   -86.17664  -243.58064  -194.71666
  E(xc)   -3992.11614 -3994.09675 -3994.59440     1.69932    -0.18973    -1.71286
  Local    1928.89607  2195.87873  2521.73257   171.42490   464.92967   460.36240
  n-local -2685.00466 -2685.00466 -2685.00466     0.00000     0.00000     0.00000
  augment  1408.83140  1408.83140  1408.83140     0.00000     0.00000     0.00000
  Kinetic 10518.89428 10522.15659 10507.40689     6.02809    -3.23713     1.73630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.28384   -10.59756   -21.58737     3.93201     5.91363     1.27031
  in kB     -10.14664    -7.52806   -15.33477     2.79313     4.20080     0.90238
  external pressure =      -11.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.60 kB
  Total+kin.     6.250      13.241       3.321       1.253       4.791       2.876


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.30233619 eV

  energy  without entropy=    -1431.27225080  energy(sigma->0) =    -1431.29230773
 
 d Force =-0.2899997E+00[-0.433E+00,-0.147E+00]  d Energy =-0.2902257E+00 0.226E-03
 d Force = 0.9521178E+00[-0.140E+01, 0.330E+01]  d Ewald  = 0.9517619E+00 0.356E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.302336  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.903649 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5208: real time    0.5793
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4639.22       4579.31

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   17.8890: real time   18.2674


--------------------------------------- Iteration   3016(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0789
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7660: real time    3.7664
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8990: real time    3.9366

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3066542E+00  (-0.5917391E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8400831 magnetization 

  free energy =  -0.143099568880E+04  energy without entropy=  -0.143095768902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3016(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0850
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6367: real time    3.6371
       DOS:  cpu time    0.0022: real time    1.0635
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    4.8784

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9473590E-02  (-0.1030502E-01)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8414517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.2521  2.2521  1.8494  1.8494  1.9672  1.8857  1.3193  1.3193  1.0591  0.9609
  0.9609  0.8521  0.8521  0.6067  0.6067  0.6591  0.6591  0.6544  0.6209  0.6209
  0.5910  0.5110  0.5110  0.4283  0.4283  0.5232  0.2642  0.2642  0.3356  0.3356
  0.3035  0.3151  0.3151  0.4489  0.4277  0.3896  0.3896  0.3780

  free energy =  -0.143100516239E+04  energy without entropy=  -0.143096670126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3016(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0700
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4689: real time    3.4692
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6093: real time    3.6350

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4389547E-03  (-0.6426130E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8409265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.2367  2.2367  2.1249  1.8512  1.8512  1.8843  1.3451  1.3451  1.0562  0.8877
  0.8877  0.9535  0.9535  0.6908  0.6908  0.5552  0.5552  0.6333  0.6333  0.6582
  0.5319  0.5319  0.5850  0.4071  0.4071  0.5120  0.5120  0.2665  0.2665  0.3271
  0.3271  0.3116  0.3144  0.3144  0.4102  0.4102  0.3805  0.3805  0.4454

  free energy =  -0.143100560135E+04  energy without entropy=  -0.143096764294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3016(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0846
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3469: real time    2.3471
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4249: real time    2.4594

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4551595E-04  (-0.7741277E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8409265 magnetization 

  free energy =  -0.143100564686E+04  energy without entropy=  -0.143096753910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.30136-17093.81144-17289.03761   -93.40102  -221.96797  -282.67442
  Hartree  2765.38653  2607.87782  2481.46110   -86.68698  -250.19028  -206.41280
  E(xc)   -3992.48674 -3994.34388 -3994.93876     1.58940     0.05089    -1.71567
  Local    1926.40745  2199.52638  2526.06050   175.82886   481.37417   489.92953
  n-local -2685.71124 -2685.71124 -2685.71124     0.00000     0.00000     0.00000
  augment  1408.84988  1408.84988  1408.84988     0.00000     0.00000     0.00000
  Kinetic 10520.28413 10523.56425 10508.24238     6.31180    -3.39174     1.72812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.20281    -9.67971   -20.70522     3.64206     5.87508     0.85476
  in kB      -9.37872    -6.87606   -14.70812     2.58717     4.17341     0.60719
  external pressure =      -10.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      8.28 kB
  Total+kin.     7.053      13.899       3.901       0.999       4.773       2.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.00564686 eV

  energy  without entropy=    -1430.96753910  energy(sigma->0) =    -1430.99294427
 
 d Force =-0.2964632E+00[-0.439E+00,-0.154E+00]  d Energy =-0.2966893E+00 0.226E-03
 d Force = 0.1142649E+01[-0.118E+01, 0.347E+01]  d Ewald  = 0.1142407E+01 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1512


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0078

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.005647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.606959 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5409: real time    0.6727
    FEWALD:  cpu time    0.0079: real time    0.0124

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4640.91       4580.86

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.6839: real time   17.1765


--------------------------------------- Iteration   3017(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0760
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7502: real time    3.7506
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8790: real time    3.9160

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3075059E+00  (-0.6012293E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.8572028 magnetization 

  free energy =  -0.143069809546E+04  energy without entropy=  -0.143065145637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3017(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0863
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6204: real time    3.6208
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0602
    MIXING:  cpu time    0.0072: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7505: real time    3.8036

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9348923E-02  (-0.1002363E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.8566686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.1891  2.1453  2.0400  1.8388  1.6911  1.6911  1.0784  1.0784  1.1228  1.1228
  0.6953  0.6953  0.8170  0.8170  0.7405  0.7405  0.6349  0.6349  0.5986  0.4410
  0.4410  0.2404  0.2859  0.2859  0.4628  0.4628  0.4353  0.4353  0.3661  0.3661
  0.3062  0.3496  0.3496  0.4581  0.4255  0.4144

  free energy =  -0.143070744438E+04  energy without entropy=  -0.143066101048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3017(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0815
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3795: real time    3.3798
       DOS:  cpu time    0.0022: real time    0.0037
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5206: real time    3.5569

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4104440E-03  (-0.5846807E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.8565819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1900  2.1503  2.0559  1.8407  1.6916  1.6916  1.1150  1.1150  1.1385  1.1385
  0.6983  0.6983  0.8181  0.8181  0.7711  0.7711  0.6342  0.6342  0.4584  0.4584
  0.5792  0.2416  0.2829  0.2829  0.3423  0.3423  0.4349  0.4349  0.3054  0.3370
  0.3370  0.4629  0.4629  0.4369  0.4369  0.4178  0.4646

  free energy =  -0.143070785483E+04  energy without entropy=  -0.143066130043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3017(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0719
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2749: real time    2.2751
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3396: real time    2.3752

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3721314E-04  (-0.6418905E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.8565819 magnetization 

  free energy =  -0.143070789204E+04  energy without entropy=  -0.143066140168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16979.43771-17095.16405-17289.96712   -97.76123  -232.99721  -301.49269
  Hartree  2765.58922  2607.15627  2479.45286   -87.46278  -257.24358  -218.49318
  E(xc)   -3992.86130 -3994.58687 -3995.28929     1.46338     0.30262    -1.71092
  Local    1926.05049  2201.89611  2530.12349   180.51732   499.24945   520.34475
  n-local -2686.37906 -2686.37906 -2686.37906     0.00000     0.00000     0.00000
  augment  1408.87059  1408.87059  1408.87059     0.00000     0.00000     0.00000
  Kinetic 10521.62957 10525.01478 10509.02644     6.67459    -3.55160     1.69158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.16967    -8.82371   -19.79357     3.43128     5.75968     0.33954
  in kB      -8.64483    -6.26800   -14.06053     2.43744     4.09143     0.24120
  external pressure =       -9.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      8.95 kB
  Total+kin.     7.838      14.507       4.496       0.792       4.716       2.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.70789204 eV

  energy  without entropy=    -1430.66140168  energy(sigma->0) =    -1430.69239525
 
 d Force =-0.2975414E+00[-0.439E+00,-0.156E+00]  d Energy =-0.2977548E+00 0.213E-03
 d Force = 0.1418750E+01[-0.883E+00, 0.372E+01]  d Ewald  = 0.1418634E+01 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1865


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.707892  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.309205 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5444: real time    0.9018
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4643.44       4577.91

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4802: real time   16.1528


--------------------------------------- Iteration   3018(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0745
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7627: real time    3.7630
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8918: real time    3.9266

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3018655E+00  (-0.5326758E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8716870 magnetization 

  free energy =  -0.143040598933E+04  energy without entropy=  -0.143035150573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3018(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0659: real time    0.1002
    SETDIJ:  cpu time    0.0263: real time    0.0271
     EDDAV:  cpu time    3.5988: real time    3.5991
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7973

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8647143E-02  (-0.9346460E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.8717110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.2075  2.1409  2.0770  1.8100  1.7087  1.7087  1.5876  1.1115  1.1115  1.0705
  0.7184  0.7184  0.8042  0.8042  0.8240  0.8240  0.6020  0.6020  0.6463  0.6463
  0.5890  0.4339  0.4339  0.4980  0.4980  0.4480  0.4480  0.2850  0.2850  0.2491
  0.4576  0.3530  0.3530  0.2991  0.4261  0.4014  0.3442  0.3442  0.3458

  free energy =  -0.143041463647E+04  energy without entropy=  -0.143036028355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3018(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0930
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4799: real time    3.4802
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6341: real time    3.6672

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3999989E-03  (-0.5738978E-03)
 number of electron     896.0000110 magnetization 
 augmentation part      199.8720575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1672  2.1672  1.8043  1.8043  1.4154  1.4154  1.2218  1.2218  1.0166  1.0166
  0.7391  0.7391  0.6159  0.6159  0.5571  0.5571  0.6637  0.5682  0.5682  0.6165
  0.4503  0.4503  0.4660  0.4660  0.4944  0.3034  0.3034  0.3465  0.3465  0.2952
  0.3048  0.4418  0.4001  0.3640  0.3640

  free energy =  -0.143041503647E+04  energy without entropy=  -0.143036060404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3018(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0954
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2236: real time    2.2251
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2872: real time    2.3485

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2978714E-04  (-0.6874054E-04)
 number of electron     896.0000110 magnetization 
 augmentation part      199.8720575 magnetization 

  free energy =  -0.143041506625E+04  energy without entropy=  -0.143036060568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16979.70626-17096.02059-17290.61710  -102.01607  -244.91116  -320.63928
  Hartree  2764.81848  2607.15956  2477.40497   -88.23288  -264.72564  -230.69583
  E(xc)   -3993.23060 -3994.81923 -3995.63989     1.32639     0.55844    -1.70430
  Local    1927.83017  2202.95149  2533.99247   185.15182   518.31844   551.12467
  n-local -2687.01145 -2687.01145 -2687.01145     0.00000     0.00000     0.00000
  augment  1408.89466  1408.89466  1408.89466     0.00000     0.00000     0.00000
  Kinetic 10522.89645 10526.51097 10509.76617     7.09885    -3.68452     1.64652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.14004    -7.96606   -18.84166     3.32811     5.55557    -0.26823
  in kB      -7.91342    -5.65876   -13.38432     2.36415     3.94644    -0.19054
  external pressure =       -8.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      9.62 kB
  Total+kin.     8.635      15.109       5.116       0.654       4.615       1.632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.41506625 eV

  energy  without entropy=    -1430.36060568  energy(sigma->0) =    -1430.39691273
 
 d Force =-0.2924087E+00[-0.433E+00,-0.152E+00]  d Energy =-0.2928258E+00 0.417E-03
 d Force = 0.1774851E+01[-0.503E+00, 0.405E+01]  d Ewald  = 0.1774894E+01-0.426E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.415066  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.016379 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5403: real time    0.6648
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4639.64       4575.94

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5528: real time   15.9276


--------------------------------------- Iteration   3019(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7571: real time    3.7574
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8873: real time    3.9159

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2894895E+00  (-0.5388845E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8879315 magnetization 

  free energy =  -0.143012554697E+04  energy without entropy=  -0.143006430547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3019(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0829
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5959: real time    3.5963
       DOS:  cpu time    0.0022: real time    0.0043
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7277: real time    3.7764

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7936450E-02  (-0.8590585E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8859717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.1433  2.1433  1.8009  1.8009  1.4750  1.4750  1.3800  1.3800  1.0315  1.0315
  0.8957  0.8957  0.5491  0.5491  0.6201  0.6201  0.6921  0.5733  0.5733  0.4833
  0.4833  0.5833  0.2946  0.2946  0.4660  0.4660  0.3417  0.3417  0.2980  0.2980
  0.4914  0.3407  0.3757  0.3757  0.4522  0.4522  0.4147

  free energy =  -0.143013348342E+04  energy without entropy=  -0.143007219853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3019(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0836
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4306: real time    3.4309
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5705: real time    3.6098

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3856171E-03  (-0.4952660E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8864602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1471  2.1471  1.7822  1.7822  1.4738  1.4738  1.3972  1.3972  1.0551  1.0551
  0.9016  0.9016  0.6599  0.6599  0.5418  0.5418  0.6453  0.6453  0.5978  0.5978
  0.5173  0.5173  0.4603  0.4603  0.3582  0.3582  0.3174  0.3174  0.2965  0.3286
  0.3286  0.4708  0.4468  0.4468  0.3191  0.3660  0.3660  0.4166

  free energy =  -0.143013386904E+04  energy without entropy=  -0.143007258029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3019(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0896
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1528: real time    2.1530
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2161: real time    2.2704

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3983586E-04  (-0.5397108E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.8864602 magnetization 

  free energy =  -0.143013390888E+04  energy without entropy=  -0.143007264490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16981.18914-17096.31978-17291.03598  -106.05224  -257.51431  -339.88602
  Hartree  2762.78933  2607.72878  2475.41617   -89.20024  -272.12350  -242.91619
  E(xc)   -3993.58911 -3995.03414 -3995.98757     1.18093     0.81945    -1.69766
  Local    1932.05582  2202.81199  2537.60165   189.81636   537.88291   581.94135
  n-local -2687.59423 -2687.59423 -2687.59423     0.00000     0.00000     0.00000
  augment  1408.91976  1408.91976  1408.91976     0.00000     0.00000     0.00000
  Kinetic 10524.05690 10527.99314 10510.44888     7.57600    -3.80323     1.61782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.18216    -7.12595   -17.86279     3.32080     5.26132    -0.94070
  in kB      -7.23298    -5.06198   -12.68898     2.35896     3.73742    -0.66823
  external pressure =       -8.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.28 kB
  Total+kin.     9.396      15.691       5.752       0.578       4.471       1.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.13390888 eV

  energy  without entropy=    -1430.07264490  energy(sigma->0) =    -1430.11348755
 
 d Force =-0.2807597E+00[-0.420E+00,-0.141E+00]  d Energy =-0.2811574E+00 0.398E-03
 d Force = 0.2201015E+01[-0.544E-01, 0.446E+01]  d Ewald  = 0.2201200E+01-0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0019: real time    0.0135

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.133909  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.735221 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5429: real time    0.6405
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4640.48       4576.92

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3915: real time   15.7996


--------------------------------------- Iteration   3020(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0850
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7954: real time    3.7958
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9265: real time    3.9716

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2717916E+00  (-0.6295865E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.8995480 magnetization 

  free energy =  -0.142986207740E+04  energy without entropy=  -0.142979614379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3020(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0932
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5897: real time    3.5901
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7308: real time    3.7786

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9114591E-02  (-0.9813934E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.8999724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.2773  1.9691  1.8744  1.7140  1.4886  1.4886  1.0999  1.0999  0.8849  0.8849
  0.9350  0.8140  0.7741  0.7741  0.6171  0.6171  0.4458  0.4458  0.6096  0.4039
  0.4039  0.4995  0.4995  0.5073  0.3268  0.3268  0.4525  0.3068  0.3068  0.3418
  0.3418  0.3878  0.3878  0.3875  0.3875

  free energy =  -0.142987119199E+04  energy without entropy=  -0.142980510485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3020(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0781
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4733: real time    3.4736
       DOS:  cpu time    0.0021: real time    0.0090
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0075: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6044: real time    3.6553

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4676554E-03  (-0.5971676E-03)
 number of electron     896.0000104 magnetization 
 augmentation part      199.8996281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.2794  1.9277  1.9277  1.7021  1.4937  1.4937  1.0904  1.0904  0.8763  0.8763
  1.0048  0.9420  0.7540  0.7540  0.4552  0.4552  0.6360  0.6360  0.6113  0.4816
  0.4816  0.5194  0.5194  0.3624  0.3624  0.3233  0.3233  0.4267  0.4267  0.3109
  0.3109  0.3372  0.3372  0.4152  0.3776  0.3776

  free energy =  -0.142987165965E+04  energy without entropy=  -0.142980579676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3020(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0777
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2199: real time    2.2201
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2846: real time    2.3261

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4108959E-04  (-0.6895887E-04)
 number of electron     896.0000104 magnetization 
 augmentation part      199.8996281 magnetization 

  free energy =  -0.142987170074E+04  energy without entropy=  -0.142980572211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5625: real time    0.5629
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16983.95202-17096.00458-17291.27542  -109.75656  -270.60247  -358.99417
  Hartree  2759.53104  2609.10138  2473.43505   -89.96983  -279.71305  -254.97063
  E(xc)   -3993.93459 -3995.22989 -3996.32569     1.02832     1.08236    -1.68795
  Local    1938.79181  2201.16603  2540.94759   193.97323   558.01953   612.40222
  n-local -2688.10804 -2688.10804 -2688.10804     0.00000     0.00000     0.00000
  augment  1408.94000  1408.94000  1408.94000     0.00000     0.00000     0.00000
  Kinetic 10525.07267 10529.44468 10511.05349     8.09897    -3.88305     1.59092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.29060    -6.32189   -16.96449     3.37412     4.90332    -1.65962
  in kB      -6.59965    -4.49081   -12.05086     2.39684     3.48311    -1.17892
  external pressure =       -7.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.90 kB
  Total+kin.    10.125      16.238       6.330       0.541       4.303       0.633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.87170074 eV

  energy  without entropy=    -1429.80572211  energy(sigma->0) =    -1429.84970786
 
 d Force =-0.2620321E+00[-0.400E+00,-0.124E+00]  d Energy =-0.2622081E+00 0.176E-03
 d Force = 0.2686641E+01[ 0.451E+00, 0.492E+01]  d Ewald  = 0.2687000E+01-0.359E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.871701  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.473013 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5374: real time    0.6202
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4640.62       4576.92

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5288: real time   15.8838


--------------------------------------- Iteration   3021(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0949
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8137: real time    3.8140
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9451: real time    3.9996

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2467885E+00  (-0.7380463E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.9128084 magnetization 

  free energy =  -0.142962487110E+04  energy without entropy=  -0.142955692646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3021(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5842: real time    3.5845
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7231: real time    3.7488

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1017798E-01  (-0.1083783E-01)
 number of electron     896.0000057 magnetization 
 augmentation part      199.9131627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.2807  1.9297  1.9297  1.7604  1.5124  1.5124  1.0955  1.0955  1.1614  0.8686
  0.8686  0.9458  0.8975  0.7608  0.7608  0.4626  0.4626  0.6049  0.6049  0.6564
  0.3559  0.3559  0.5649  0.4826  0.4826  0.3412  0.3412  0.3191  0.3191  0.3260
  0.3260  0.3728  0.3728  0.4445  0.4445  0.4243  0.4243  0.3963

  free energy =  -0.142963504908E+04  energy without entropy=  -0.142956712664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3021(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4810: real time    3.4813
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6246: real time    3.6480

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5576386E-03  (-0.6695676E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.9134807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.2786  2.0010  1.8732  1.5964  1.5964  1.4220  1.1375  1.1375  1.2242  0.8939
  0.8939  1.0237  0.9028  0.7734  0.7734  0.4524  0.4524  0.6120  0.6120  0.6537
  0.4677  0.4677  0.5648  0.3814  0.3814  0.4959  0.4959  0.3308  0.3308  0.4441
  0.4441  0.3278  0.3278  0.4264  0.3236  0.3236  0.3374  0.3640  0.3640

  free energy =  -0.142963560672E+04  energy without entropy=  -0.142956772189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3021(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0845
    SETDIJ:  cpu time    0.0266: real time    0.0275
     EDDAV:  cpu time    2.3209: real time    2.3211
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3871: real time    2.4356

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5945841E-04  (-0.8148933E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.9134807 magnetization 

  free energy =  -0.142963566618E+04  energy without entropy=  -0.142956782454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5661: real time    0.5669
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16988.04440-17095.01899-17291.38350  -113.01618  -283.97115  -377.71871
  Hartree  2755.05646  2611.12705  2471.68589   -90.77026  -287.22672  -266.93086
  E(xc)   -3994.26060 -3995.39747 -3996.64677     0.87346     1.34744    -1.67881
  Local    1948.04764  2198.16082  2543.80504   197.77671   578.27217   642.36024
  n-local -2688.53132 -2688.53132 -2688.53132     0.00000     0.00000     0.00000
  augment  1408.97407  1408.97407  1408.97407     0.00000     0.00000     0.00000
  Kinetic 10525.95267 10530.82503 10511.59371     8.63838    -3.94152     1.58787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.43697    -5.49228   -16.13436     3.50210     4.48022    -2.38027
  in kB      -5.99327    -3.90149   -11.46117     2.48775     3.18256    -1.69084
  external pressure =       -7.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.50 kB
  Total+kin.    10.843      16.792       6.860       0.555       4.110       0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.63566618 eV

  energy  without entropy=    -1429.56782454  energy(sigma->0) =    -1429.61305230
 
 d Force =-0.2359001E+00[-0.373E+00,-0.992E-01]  d Energy =-0.2360346E+00 0.134E-03
 d Force = 0.3214811E+01[ 0.995E+00, 0.543E+01]  d Ewald  = 0.3215306E+01-0.495E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1216


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.635666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.236979 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5440: real time    0.6548
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4639.78       4576.78

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6582: real time   16.0364


--------------------------------------- Iteration   3022(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.1663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7900: real time    3.8196
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9208: real time    4.0773

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2113088E+00  (-0.5191747E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9251374 magnetization 

  free energy =  -0.142942429790E+04  energy without entropy=  -0.142935741408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3022(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0744
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6254: real time    3.6257
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7574: real time    3.7955

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8210339E-02  (-0.8899094E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9237671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.2922  1.9041  1.9041  1.5455  1.3181  1.3181  1.1021  1.1021  1.1917  1.1917
  0.9783  0.7703  0.7703  0.4040  0.4040  0.7282  0.7282  0.5428  0.5428  0.6539
  0.4108  0.4108  0.5742  0.4960  0.4379  0.4379  0.2925  0.2925  0.2739  0.2999
  0.3527  0.3527  0.3520  0.3618  0.3618  0.4357

  free energy =  -0.142943250824E+04  energy without entropy=  -0.142936555361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3022(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0833
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4396: real time    3.4400
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0606
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5708: real time    3.6194

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4486482E-03  (-0.5597286E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9236664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  2.2838  1.9017  1.9017  1.6500  1.3701  1.3701  1.1420  1.1420  1.1737  1.1737
  0.8478  0.8478  0.7874  0.7874  0.3992  0.3992  0.7176  0.7176  0.5699  0.5699
  0.4365  0.4365  0.5672  0.4998  0.2959  0.2959  0.2660  0.4391  0.4391  0.2997
  0.3462  0.3462  0.3829  0.3829  0.3366  0.3644  0.3644

  free energy =  -0.142943295689E+04  energy without entropy=  -0.142936601009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3022(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0744
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2324: real time    2.2326
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2963: real time    2.3357

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4016875E-04  (-0.7414033E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.9236664 magnetization 

  free energy =  -0.142943299705E+04  energy without entropy=  -0.142936604458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0640: real time    0.0658
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16993.50134-17093.30947-17291.40356  -115.72388  -297.41797  -395.81251
  Hartree  2749.32971  2613.77422  2470.13333   -91.33462  -294.73570  -278.56800
  E(xc)   -3994.56508 -3995.54340 -3996.94643     0.72006     1.61445    -1.67544
  Local    1959.87119  2193.73822  2546.20123   200.86010   598.53546   671.36633
  n-local -2688.85423 -2688.85423 -2688.85423     0.00000     0.00000     0.00000
  augment  1409.01160  1409.01160  1409.01160     0.00000     0.00000     0.00000
  Kinetic 10526.67613 10532.10140 10512.03683     9.15640    -3.97820     1.63786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.66350    -4.71314   -15.45270     3.67806     4.01804    -3.05175
  in kB      -5.44383    -3.34801   -10.97696     2.61274     2.85425    -2.16784
  external pressure =       -6.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     12.03 kB
  Total+kin.    11.519      17.299       7.286       0.603       3.910      -0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.43299705 eV

  energy  without entropy=    -1429.36604458  energy(sigma->0) =    -1429.41067956
 
 d Force =-0.2026379E+00[-0.338E+00,-0.673E-01]  d Energy =-0.2026691E+00 0.313E-04
 d Force = 0.3766759E+01[ 0.156E+01, 0.597E+01]  d Ewald  = 0.3767403E+01-0.644E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.432997  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.034310 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5393: real time    0.6402
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4638.66       4575.66

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5116: real time   15.9933


--------------------------------------- Iteration   3023(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0766
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8070: real time    3.8074
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9366: real time    3.9758

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1709046E+00  (-0.4592864E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.9352609 magnetization 

  free energy =  -0.142926205227E+04  energy without entropy=  -0.142919817981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3023(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0741
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6469: real time    3.6473
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8159

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7812056E-02  (-0.8552865E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.9322309 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  2.3013  1.9147  1.9147  1.6867  1.3357  1.3357  1.1954  1.1954  1.0632  1.0632
  0.9920  0.9920  0.8326  0.8326  0.7228  0.7228  0.7283  0.7283  0.4180  0.4180
  0.4768  0.4768  0.5702  0.3948  0.3948  0.5010  0.4359  0.4359  0.2929  0.2929
  0.3468  0.3468  0.2987  0.3215  0.3215  0.3538  0.3538  0.3852  0.3852

  free energy =  -0.142926986432E+04  energy without entropy=  -0.142920594895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3023(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0731
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4351: real time    3.4354
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5658: real time    3.6051

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4079577E-03  (-0.5254172E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.9330772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.2052  2.0379  1.7664  1.5561  1.5561  1.2972  1.2972  1.1769  1.1769  0.8799
  0.8799  0.7980  0.7980  0.7338  0.5720  0.5720  0.4612  0.4612  0.5903  0.3664
  0.3664  0.5232  0.4446  0.4446  0.3110  0.3110  0.2949  0.2949  0.2959  0.3303
  0.3303  0.3987  0.3987  0.3962  0.3962

  free energy =  -0.142927027228E+04  energy without entropy=  -0.142920650240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3023(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0740
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2186: real time    2.2189
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2810: real time    2.3188

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3446148E-04  (-0.6667463E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.9330772 magnetization 

  free energy =  -0.142927030674E+04  energy without entropy=  -0.142920659271E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0464
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0038
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17000.34385-17090.82461-17291.37088  -117.78122  -310.74908  -413.03170
  Hartree  2742.38132  2616.90471  2468.61146   -91.56560  -302.10164  -289.65008
  E(xc)   -3994.84828 -3995.66405 -3997.21944     0.57273     1.88153    -1.67950
  Local    1974.23421  2188.05060  2548.35254   203.01066   618.51871   698.95921
  n-local -2689.08978 -2689.08978 -2689.08978     0.00000     0.00000     0.00000
  augment  1409.04468  1409.04468  1409.04468     0.00000     0.00000     0.00000
  Kinetic 10527.25357 10533.21681 10512.40590     9.61876    -4.00963     1.73896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.99961    -3.99313   -14.89700     3.85533     3.53988    -3.66311
  in kB      -4.97223    -2.83655   -10.58220     2.73867     2.51458    -2.60212
  external pressure =       -6.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     12.50 kB
  Total+kin.    12.133      17.750       7.625       0.656       3.718      -0.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.27030674 eV

  energy  without entropy=    -1429.20659271  energy(sigma->0) =    -1429.24906873
 
 d Force =-0.1625767E+00[-0.297E+00,-0.286E-01]  d Energy =-0.1626903E+00 0.114E-03
 d Force = 0.4323941E+01[ 0.213E+01, 0.652E+01]  d Ewald  = 0.4324697E+01-0.755E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1914


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.270307  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.871619 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5324: real time    0.8022
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4639.92       4576.92

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5186: real time   17.8903


--------------------------------------- Iteration   3024(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0691
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8311: real time    3.8315
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9610: real time    3.9910

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1250050E+00  (-0.4945589E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9408901 magnetization 

  free energy =  -0.142914526727E+04  energy without entropy=  -0.142908592048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3024(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0869
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6050: real time    3.6053
       DOS:  cpu time    0.0019: real time    0.4649
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7346: real time    4.2492

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7684531E-02  (-0.8379697E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9394304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.1783  2.0151  1.6223  1.6223  1.5701  1.5701  1.3518  1.1520  1.1520  0.9890
  0.9890  0.9281  0.9281  0.7465  0.6085  0.6085  0.4640  0.4640  0.5993  0.3690
  0.3690  0.5162  0.5162  0.5061  0.5061  0.4073  0.4073  0.3117  0.3117  0.2956
  0.2956  0.2959  0.3630  0.3630  0.3936  0.3741  0.3741

  free energy =  -0.142915295180E+04  energy without entropy=  -0.142909384110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3024(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0647: real time    0.6407
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3706: real time    3.3709
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5291: real time    4.1063

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3822724E-03  (-0.5300732E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9405556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.1902  2.0060  1.6324  1.6324  1.5908  1.5908  1.2818  1.2179  1.2179  0.9565
  0.9565  0.9692  0.9692  0.7547  0.6055  0.6055  0.6166  0.6166  0.4588  0.4588
  0.5987  0.3671  0.3671  0.2684  0.2684  0.4923  0.4923  0.3170  0.3170  0.4310
  0.4310  0.3267  0.3267  0.3347  0.3801  0.3801  0.3994  0.3959

  free energy =  -0.142915333408E+04  energy without entropy=  -0.142909397802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3024(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0757
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2344: real time    2.2346
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2985: real time    2.3379

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3282350E-04  (-0.6730398E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.9405556 magnetization 

  free energy =  -0.142915336690E+04  energy without entropy=  -0.142909414027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.0475: real time    0.0475
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17008.57886-17087.51849-17291.31103  -119.10076  -323.78129  -429.14208
  Hartree  2734.18207  2620.73121  2467.48304   -91.43831  -308.99947  -300.29084
  E(xc)   -3995.10656 -3995.75536 -3997.45567     0.43837     2.14138    -1.69434
  Local    1991.15235  2180.85487  2549.83758   204.12868   637.67807   725.08121
  n-local -2689.20765 -2689.20765 -2689.20765     0.00000     0.00000     0.00000
  augment  1409.08023  1409.08023  1409.08023     0.00000     0.00000     0.00000
  Kinetic 10527.70417 10534.14076 10512.70879     9.94724    -4.04259     1.89725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.40572    -3.30590   -14.49617     3.97522     2.99611    -4.14879
  in kB      -4.55035    -2.34837   -10.29748     2.82383     2.12831    -2.94713
  external pressure =       -5.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     12.91 kB
  Total+kin.    12.711      18.165       7.858       0.677       3.497      -1.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.15336690 eV

  energy  without entropy=    -1429.09414027  energy(sigma->0) =    -1429.13362469
 
 d Force =-0.1166698E+00[-0.250E+00, 0.164E-01]  d Energy =-0.1169398E+00 0.270E-03
 d Force = 0.4868216E+01[ 0.268E+01, 0.706E+01]  d Ewald  = 0.4869022E+01-0.806E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.153367  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.754679 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5358: real time    0.6161
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4641.47       4577.06

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.5028: real time   16.9656


--------------------------------------- Iteration   3025(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0830
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7995: real time    3.8000
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9303: real time    3.9742

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7503469E-01  (-0.5172192E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.9484345 magnetization 

  free energy =  -0.142907829939E+04  energy without entropy=  -0.142902384649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3025(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0809
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6342: real time    3.6351
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8117

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8160212E-02  (-0.8908156E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.9455737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.1079  1.9810  1.9810  1.7050  1.5346  1.1702  1.1702  1.0978  1.0978  1.0929
  0.8139  0.8139  0.7892  0.7892  0.4823  0.4823  0.6388  0.6388  0.5248  0.5248
  0.3902  0.3902  0.4439  0.4439  0.2333  0.3434  0.3434  0.2763  0.3267  0.3267
  0.4315  0.3465  0.3890  0.3890  0.3874

  free energy =  -0.142908645960E+04  energy without entropy=  -0.142903185700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3025(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0665
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3413: real time    3.3416
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4810: real time    3.5076

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4215782E-03  (-0.5627559E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.9458709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7678
  2.1455  1.9887  1.9887  1.7625  1.5679  1.1931  1.1931  1.0888  1.0888  1.0809
  0.8036  0.8036  0.7848  0.7848  0.5889  0.5889  0.6246  0.6246  0.5524  0.5524
  0.2229  0.3792  0.3792  0.4555  0.4555  0.3488  0.3488  0.2657  0.4523  0.3259
  0.3259  0.4030  0.4030  0.3958  0.3249  0.3469

  free energy =  -0.142908688118E+04  energy without entropy=  -0.142903216162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3025(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1033
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3063: real time    2.3066
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3699: real time    2.4338

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3584305E-04  (-0.7388219E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.9458709 magnetization 

  free energy =  -0.142908691702E+04  energy without entropy=  -0.142903219328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0635: real time    0.0654
    FORHAR:  cpu time    0.0405: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17018.19800-17083.35221-17291.23845  -119.61049  -336.34549  -443.92436
  Hartree  2725.03991  2625.13087  2466.49246   -91.03798  -315.68438  -310.14276
  E(xc)   -3995.33370 -3995.82012 -3997.65021     0.31863     2.39000    -1.72376
  Local    2010.29703  2172.25750  2550.94018   204.25220   656.12571   749.17901
  n-local -2689.22057 -2689.22057 -2689.22057     0.00000     0.00000     0.00000
  augment  1409.11176  1409.11176  1409.11176     0.00000     0.00000     0.00000
  Kinetic 10527.99826 10534.81582 10512.95433    10.13117    -4.08433     2.09277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.93679    -2.70844   -14.24198     4.05354     2.40151    -4.51910
  in kB      -4.21725    -1.92396   -10.11691     2.87946     1.70594    -3.21018
  external pressure =       -5.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     13.24 kB
  Total+kin.    13.214      18.501       7.992       0.680       3.255      -1.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.08691702 eV

  energy  without entropy=    -1429.03219328  energy(sigma->0) =    -1429.06867577
 
 d Force =-0.6613148E-01[-0.198E+00, 0.660E-01]  d Energy =-0.6644988E-01 0.318E-03
 d Force = 0.5378925E+01[ 0.319E+01, 0.757E+01]  d Ewald  = 0.5379751E+01-0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.086917  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.688230 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5357: real time    0.6225
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4642.88       4577.20

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5175: real time   15.8899


--------------------------------------- Iteration   3026(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0696
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7187: real time    3.7190
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8485: real time    3.8789

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2082194E-01  (-0.4672974E-02)
 number of electron     896.0000179 magnetization 
 augmentation part      199.9525085 magnetization 

  free energy =  -0.142906605924E+04  energy without entropy=  -0.142901478140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3026(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.1044
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6359: real time    3.6363
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7777: real time    3.8348

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8043471E-02  (-0.8806171E-02)
 number of electron     896.0000179 magnetization 
 augmentation part      199.9476642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1003  2.0210  2.0210  1.7534  1.5474  1.4257  1.2180  1.2180  1.0833  1.0833
  0.8551  0.8551  0.7636  0.7636  0.7511  0.7511  0.6032  0.6032  0.5935  0.5935
  0.6002  0.3904  0.3904  0.3946  0.3946  0.3511  0.3511  0.4602  0.4252  0.4252
  0.2496  0.2693  0.4167  0.3352  0.3352  0.3618  0.3290  0.3185

  free energy =  -0.142907410271E+04  energy without entropy=  -0.142902310177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3026(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0654
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.3702: real time    3.3705
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5019: real time    3.5322

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4145810E-03  (-0.5448059E-03)
 number of electron     896.0000179 magnetization 
 augmentation part      199.9501237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.0861  2.0861  2.0613  1.7989  1.5288  1.5288  1.2655  1.2655  1.0697  1.0697
  0.8878  0.8878  0.7718  0.7718  0.6171  0.6171  0.7061  0.7061  0.6373  0.6373
  0.4062  0.4062  0.5326  0.5326  0.4982  0.3768  0.3768  0.4152  0.4152  0.3156
  0.3156  0.2692  0.3623  0.3623  0.3002  0.3245  0.3245  0.3758  0.3758

  free energy =  -0.142907451729E+04  energy without entropy=  -0.142902356469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3026(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0679
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.2458: real time    2.2462
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3201: real time    2.3431

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4666831E-04  (-0.7327446E-04)
 number of electron     896.0000179 magnetization 
 augmentation part      199.9501237 magnetization 

  free energy =  -0.142907456396E+04  energy without entropy=  -0.142902358119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17029.17543-17078.29712-17291.15637  -119.25478  -348.29179  -457.17993
  Hartree  2714.51370  2629.92160  2465.98645   -90.31529  -321.88050  -319.31107
  E(xc)   -3995.51871 -3995.84591 -3997.78716     0.21756     2.62581    -1.77064
  Local    2032.05653  2162.39817  2551.32087   203.28658   673.46992   771.19916
  n-local -2689.16939 -2689.16939 -2689.16939     0.00000     0.00000     0.00000
  augment  1409.16649  1409.16649  1409.16649     0.00000     0.00000     0.00000
  Kinetic 10528.16917 10535.23240 10513.18017    10.14523    -4.16631     2.33673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.58912    -2.22523   -14.09042     4.07931     1.75714    -4.72575
  in kB      -3.97027    -1.58071   -10.00924     2.89777     1.24820    -3.35697
  external pressure =       -5.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     13.48 kB
  Total+kin.    13.642      18.742       8.059       0.663       2.987      -1.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.07456396 eV

  energy  without entropy=    -1429.02358119  energy(sigma->0) =    -1429.05756970
 
 d Force =-0.1202857E-01[-0.144E+00, 0.119E+00]  d Energy =-0.1235307E-01 0.324E-03
 d Force = 0.5839487E+01[ 0.365E+01, 0.803E+01]  d Ewald  = 0.5840238E+01-0.750E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.074564  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.675877 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5358: real time    0.6275
    FEWALD:  cpu time    0.0087: real time    0.0094

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4637.25       4580.16

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3995: real time   15.7174


--------------------------------------- Iteration   3027(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0785
    SETDIJ:  cpu time    0.0258: real time    0.0270
     EDDAV:  cpu time    3.7504: real time    3.7520
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8819: real time    3.9214

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3516221E-01  (-0.4635701E-02)
 number of electron     896.0000318 magnetization 
 augmentation part      199.9536093 magnetization 

  free energy =  -0.142910967950E+04  energy without entropy=  -0.142906114729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3027(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0668
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6671: real time    3.6673
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7959: real time    3.8281

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8242204E-02  (-0.9049254E-02)
 number of electron     896.0000318 magnetization 
 augmentation part      199.9500251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.2166  1.9577  1.9577  1.8497  1.5011  1.5011  1.2962  1.0707  1.0707  0.8915
  0.8915  0.7478  0.7478  0.8071  0.8071  0.5356  0.5356  0.6580  0.4106  0.4106
  0.5297  0.5297  0.4994  0.4994  0.3158  0.3158  0.2370  0.4214  0.4214  0.2964
  0.2964  0.4166  0.4166  0.3714  0.3714  0.3484

  free energy =  -0.142911792171E+04  energy without entropy=  -0.142906933340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3027(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0646
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3960: real time    3.3964
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5336: real time    3.5560

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4393365E-03  (-0.5693704E-03)
 number of electron     896.0000318 magnetization 
 augmentation part      199.9515834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2366  1.9283  1.9046  1.9046  1.5820  1.5245  1.2386  1.0544  1.0544  0.9429
  0.9429  0.8209  0.8209  0.7815  0.7815  0.7340  0.5455  0.5455  0.5863  0.5863
  0.5215  0.5215  0.4127  0.4127  0.3139  0.3139  0.2457  0.4136  0.4136  0.2857
  0.2942  0.4271  0.4271  0.3619  0.3619  0.4062  0.3827

  free energy =  -0.142911836104E+04  energy without entropy=  -0.142906959297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3027(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0767
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2189: real time    2.2192
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2871: real time    2.3240

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4012886E-04  (-0.7514084E-04)
 number of electron     896.0000318 magnetization 
 augmentation part      199.9515834 magnetization 

  free energy =  -0.142911840117E+04  energy without entropy=  -0.142906974969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17041.47168-17072.33841-17291.05767  -117.99862  -359.49056  -468.73675
  Hartree  2702.99646  2635.10139  2465.78738   -89.03512  -327.81995  -327.61421
  E(xc)   -3995.66753 -3995.84650 -3997.86969     0.13464     2.84689    -1.83325
  Local    2056.02652  2151.30286  2551.13811   200.88628   689.85146   790.84253
  n-local -2689.01287 -2689.01287 -2689.01287     0.00000     0.00000     0.00000
  augment  1409.22404  1409.22404  1409.22404     0.00000     0.00000     0.00000
  Kinetic 10528.17349 10535.33596 10513.35778    10.02081    -4.32819     2.57523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.36303    -1.86501   -14.06439     4.00799     1.05966    -4.76644
  in kB      -3.80967    -1.32482    -9.99076     2.84711     0.75274    -3.38588
  external pressure =       -5.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     13.64 kB
  Total+kin.    13.994      18.882       8.042       0.596       2.689      -1.406


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.11840117 eV

  energy  without entropy=    -1429.06974969  energy(sigma->0) =    -1429.10218401
 
 d Force = 0.4391905E-01[-0.876E-01, 0.175E+00]  d Energy = 0.4383722E-01 0.818E-04
 d Force = 0.6238312E+01[ 0.405E+01, 0.842E+01]  d Ewald  = 0.6238932E+01-0.619E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.118401  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.719714 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5271: real time    0.6632
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4634.72       4583.11

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4435: real time   15.8156


--------------------------------------- Iteration   3028(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0631
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7899: real time    3.7902
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9168: real time    3.9436

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9029189E-01  (-0.6011410E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.9544350 magnetization 

  free energy =  -0.142920865293E+04  energy without entropy=  -0.142916045938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3028(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0769
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6379: real time    3.6382
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.8089

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9522202E-02  (-0.1035716E-01)
 number of electron     896.0000378 magnetization 
 augmentation part      199.9506986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1945  2.0488  2.0488  1.7882  1.7882  1.4478  1.1533  1.1220  1.1220  0.9986
  0.9986  0.9201  0.9201  0.8059  0.8059  0.8564  0.8564  0.6043  0.6043  0.5473
  0.5473  0.3987  0.3987  0.2571  0.2571  0.3110  0.3110  0.4705  0.4705  0.4144
  0.4144  0.4366  0.4366  0.3430  0.3430  0.3702  0.3702  0.4144  0.4144

  free energy =  -0.142921817513E+04  energy without entropy=  -0.142917016275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3028(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0731
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    3.5401: real time    3.5404
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6781: real time    3.7089

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5204457E-03  (-0.6536750E-03)
 number of electron     896.0000378 magnetization 
 augmentation part      199.9497919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.0833  2.0263  2.0263  1.8376  1.2321  1.2321  1.1722  1.1722  1.1176  1.1176
  0.7360  0.7360  0.8758  0.8758  0.6534  0.6534  0.5396  0.5396  0.6390  0.3716
  0.3716  0.2364  0.4367  0.4367  0.4903  0.4489  0.4489  0.2988  0.3551  0.3551
  0.3422  0.3422  0.3481  0.4239  0.4239

  free energy =  -0.142921869558E+04  energy without entropy=  -0.142917067993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3028(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0786
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3209: real time    2.3211
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3917: real time    2.4272

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6419269E-04  (-0.8672920E-04)
 number of electron     896.0000378 magnetization 
 augmentation part      199.9497919 magnetization 

  free energy =  -0.142921875977E+04  energy without entropy=  -0.142917075247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5708: real time    0.5710
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.02785-17065.47925-17290.92665  -115.82678  -369.83782  -478.45368
  Hartree  2690.55112  2640.73487  2465.88744   -87.10353  -333.34477  -335.16793
  E(xc)   -3995.79204 -3995.83030 -3997.90370     0.07142     3.04586    -1.91051
  Local    2081.98925  2138.86561  2550.29735   196.92474   704.98069   808.10666
  n-local -2688.72813 -2688.72813 -2688.72813     0.00000     0.00000     0.00000
  augment  1409.24626  1409.24626  1409.24626     0.00000     0.00000     0.00000
  Kinetic 10528.03060 10535.07121 10513.48126     9.77340    -4.54995     2.78165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.36226    -1.75121   -14.27765     3.83925     0.29401    -4.64383
  in kB      -3.80913    -1.24399   -10.14225     2.72724     0.20886    -3.29878
  external pressure =       -5.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     13.63 kB
  Total+kin.    14.193      18.833       7.860       0.484       2.345      -1.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.21875977 eV

  energy  without entropy=    -1429.17075247  energy(sigma->0) =    -1429.20275734
 
 d Force = 0.1004037E+00[-0.310E-01, 0.232E+00]  d Energy = 0.1003586E+00 0.451E-04
 d Force = 0.6565718E+01[ 0.438E+01, 0.875E+01]  d Ewald  = 0.6566142E+01-0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1218


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.218760  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.820072 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5210: real time    0.6898
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4634.58       4582.12

    ORTHCH:  cpu time    0.2566: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7060: real time   16.1011


--------------------------------------- Iteration   3029(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0616
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7482: real time    3.7485
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8755: real time    3.9002

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1464447E+00  (-0.6152051E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.9489789 magnetization 

  free energy =  -0.142936514024E+04  energy without entropy=  -0.142931651603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3029(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0644
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6159: real time    3.6162
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7474: real time    3.7768

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8998313E-02  (-0.9819897E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.9468349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1225  2.1225  1.9474  1.7886  1.3745  1.3745  1.1383  1.1383  1.1202  1.1202
  0.8740  0.8740  0.6972  0.6972  0.7762  0.7762  0.6408  0.6408  0.6941  0.2183
  0.3735  0.3735  0.4506  0.4506  0.5199  0.5199  0.3489  0.3489  0.3268  0.3268
  0.3264  0.3837  0.3837  0.4278  0.4278  0.4115  0.4115

  free energy =  -0.142937413855E+04  energy without entropy=  -0.142932565067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3029(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0697
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4671: real time    3.4674
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0590: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6013: real time    3.6354

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4179236E-03  (-0.6329191E-03)
 number of electron     896.0000291 magnetization 
 augmentation part      199.9467951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.0206  2.0206  1.9680  1.7599  1.5337  1.2588  1.2588  1.1574  1.1574  0.9621
  0.9621  1.0617  0.7284  0.7284  0.7558  0.7558  0.7580  0.6445  0.6445  0.3828
  0.3828  0.2372  0.4846  0.4846  0.4010  0.4010  0.2942  0.3344  0.3344  0.4660
  0.4660  0.3309  0.3309  0.3758  0.3758  0.4581  0.4255  0.4255

  free energy =  -0.142937455648E+04  energy without entropy=  -0.142932605588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3029(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0626
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3071: real time    2.3073
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3790: real time    2.3980

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4280813E-04  (-0.7731300E-04)
 number of electron     896.0000291 magnetization 
 augmentation part      199.9467951 magnetization 

  free energy =  -0.142937459928E+04  energy without entropy=  -0.142932610634E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.76377-17057.74728-17290.73766  -112.74492  -379.25449  -486.22228
  Hartree  2677.07772  2646.95726  2466.74074   -84.64775  -338.52520  -341.87146
  E(xc)   -3995.87362 -3995.78934 -3997.87552     0.02641     3.22628    -2.00103
  Local    2110.08512  2125.00612  2548.43281   191.54926   718.91174   822.82712
  n-local -2688.36910 -2688.36910 -2688.36910     0.00000     0.00000     0.00000
  augment  1409.26697  1409.26697  1409.26697     0.00000     0.00000     0.00000
  Kinetic 10527.71378 10534.48748 10513.55655     9.44776    -4.86138     2.90636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.49438    -1.81937   -14.61669     3.63076    -0.50306    -4.36128
  in kB      -3.90298    -1.29240   -10.38309     2.57914    -0.35735    -3.09807
  external pressure =       -5.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     13.51 kB
  Total+kin.    14.305      18.645       7.594       0.371       1.975      -1.119


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.37459928 eV

  energy  without entropy=    -1429.32610634  energy(sigma->0) =    -1429.35843497
 
 d Force = 0.1561428E+00[ 0.246E-01, 0.288E+00]  d Energy = 0.1558395E+00 0.303E-03
 d Force = 0.6814631E+01[ 0.463E+01, 0.899E+01]  d Ewald  = 0.6814816E+01-0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1732


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.374599  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.975912 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5275: real time    0.6501
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4633.59       4585.36

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.5501: real time   15.9466


--------------------------------------- Iteration   3030(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0816
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.7698: real time    3.7701
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8970: real time    3.9434

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1984895E+00  (-0.6852423E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9444759 magnetization 

  free energy =  -0.142957304599E+04  energy without entropy=  -0.142952379616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3030(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0896
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6406: real time    3.6409
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7716: real time    3.8248

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9933607E-02  (-0.1070479E-01)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9393741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  1.9987  1.9987  1.9084  1.7064  1.3799  1.3799  1.2492  1.2492  1.0014  0.7289
  0.7289  0.9098  0.9098  0.7343  0.7343  0.6680  0.6680  0.5606  0.5606  0.3538
  0.3538  0.4257  0.4257  0.2672  0.2672  0.4404  0.4404  0.4463  0.4463  0.3630
  0.3630  0.3389  0.3389  0.3358  0.3823

  free energy =  -0.142958297960E+04  energy without entropy=  -0.142953394978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3030(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0892
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.4668: real time    3.4672
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6149: real time    3.6508

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5257416E-03  (-0.6787750E-03)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9407987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.0693  1.9513  1.9513  1.7016  1.4076  1.4076  1.2282  1.2282  0.7424  0.7424
  0.9733  0.9733  0.8129  0.7403  0.7403  0.7003  0.7003  0.5669  0.5669  0.4830
  0.4830  0.3442  0.3442  0.4410  0.4410  0.2820  0.2820  0.2856  0.2856  0.4016
  0.4016  0.4432  0.4432  0.4172  0.3359  0.3710

  free energy =  -0.142958350534E+04  energy without entropy=  -0.142953436150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3030(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0693
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4309: real time    2.4311
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4975: real time    2.5287

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.8796902E-05  (-0.9287929E-04)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9407987 magnetization 

  free energy =  -0.142958351414E+04  energy without entropy=  -0.142953436458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5677: real time    0.5679
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.57701-17049.19630-17290.45817  -108.78066  -387.68832  -491.96712
  Hartree  2662.64915  2653.30442  2467.89287   -81.85702  -343.00917  -347.49026
  E(xc)   -3995.90897 -3995.72115 -3997.78033    -0.00583     3.38364    -2.09764
  Local    2140.09430  2110.18398  2545.97279   184.91816   731.20834   834.67535
  n-local -2687.93098 -2687.93098 -2687.93098     0.00000     0.00000     0.00000
  augment  1409.29546  1409.29546  1409.29546     0.00000     0.00000     0.00000
  Kinetic 10527.24498 10533.64190 10513.59220     9.09758    -5.22019     2.93185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.76455    -2.05414   -15.04764     3.37223    -1.32570    -3.94783
  in kB      -4.09490    -1.45918   -10.68921     2.39549    -0.94172    -2.80437
  external pressure =       -5.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     13.31 kB
  Total+kin.    14.321      18.330       7.266       0.250       1.581      -0.842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.58351414 eV

  energy  without entropy=    -1429.53436458  energy(sigma->0) =    -1429.56713095
 
 d Force = 0.2095589E+00[ 0.774E-01, 0.342E+00]  d Energy = 0.2089149E+00 0.644E-03
 d Force = 0.6983055E+01[ 0.481E+01, 0.916E+01]  d Ewald  = 0.6982936E+01 0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1230


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.583514  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.184827 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5245: real time    0.6344
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4637.53       4585.64

    ORTHCH:  cpu time    0.2610: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.7340: real time   16.1126


--------------------------------------- Iteration   3031(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0598
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7997: real time    3.8000
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9264: real time    3.9494

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2486014E+00  (-0.5767688E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9385305 magnetization 

  free energy =  -0.142983210670E+04  energy without entropy=  -0.142978277675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3031(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0697
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6526: real time    3.6529
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8197

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9582672E-02  (-0.1029478E-01)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9334370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.1111  1.9386  1.9386  1.7889  1.4798  1.4798  1.2403  1.2403  0.9234  0.9234
  1.0293  1.0293  0.7228  0.7228  0.7552  0.7552  0.7501  0.5754  0.5754  0.5498
  0.5498  0.3565  0.3565  0.2694  0.2694  0.2626  0.3991  0.3991  0.4604  0.4604
  0.3830  0.3830  0.3319  0.3319  0.4349  0.4349  0.4088  0.3831

  free energy =  -0.142984168937E+04  energy without entropy=  -0.142979230603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3031(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3666: real time    3.3669
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4977: real time    3.5329

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4629856E-03  (-0.6045109E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9343364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.0903  2.0164  2.0164  1.7993  1.4614  1.4614  1.2637  1.2637  0.9465  0.9465
  1.0361  1.0361  0.7674  0.7674  0.7936  0.7936  0.6308  0.6308  0.6964  0.3718
  0.3718  0.5475  0.5475  0.4205  0.4205  0.4683  0.4683  0.2744  0.2744  0.2687
  0.3888  0.3888  0.4515  0.4515  0.4110  0.3308  0.3308  0.3648  0.3685

  free energy =  -0.142984215236E+04  energy without entropy=  -0.142979284846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3031(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2728: real time    2.2731
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3443: real time    2.3632

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5052879E-04  (-0.7556549E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.9343364 magnetization 

  free energy =  -0.142984220288E+04  energy without entropy=  -0.142979287176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.34370-17039.90793-17290.05590  -103.97997  -395.11065  -495.64679
  Hartree  2647.47027  2660.03732  2469.52300   -78.38473  -346.97581  -352.19390
  E(xc)   -3995.89361 -3995.61750 -3997.61731    -0.02700     3.51772    -2.19725
  Local    2171.76880  2094.35788  2542.79392   176.71732   742.02454   843.79428
  n-local -2687.44569 -2687.44569 -2687.44569     0.00000     0.00000     0.00000
  augment  1409.35708  1409.35708  1409.35708     0.00000     0.00000     0.00000
  Kinetic 10526.62337 10532.52120 10513.54936     8.74520    -5.60764     2.83580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.09495    -2.32912   -15.52701     3.07081    -2.15184    -3.40787
  in kB      -4.32960    -1.65451   -11.02974     2.18137    -1.52857    -2.42081
  external pressure =       -5.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     13.06 kB
  Total+kin.    14.296      17.981       6.907       0.125       1.174      -0.485


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.84220288 eV

  energy  without entropy=    -1429.79287176  energy(sigma->0) =    -1429.82575918
 
 d Force = 0.2589978E+00[ 0.126E+00, 0.392E+00]  d Energy = 0.2586887E+00 0.309E-03
 d Force = 0.7076445E+01[ 0.491E+01, 0.924E+01]  d Ewald  = 0.7076010E+01 0.435E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.842203  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.443515 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5258: real time    0.5871
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4635.56       4586.77

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.5040: real time   15.7443


--------------------------------------- Iteration   3032(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0598
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7276: real time    3.7279
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8550: real time    3.8775

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2934048E+00  (-0.6319817E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.9301990 magnetization 

  free energy =  -0.143013555716E+04  energy without entropy=  -0.143008666032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3032(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0781
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7264: real time    3.7268
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0071: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8689: real time    3.9010

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9917733E-02  (-0.1094251E-01)
 number of electron     895.9999857 magnetization 
 augmentation part      199.9238590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.1668  2.1027  1.8267  1.6911  1.6911  1.0518  1.0518  1.1405  1.1405  1.1232
  1.1232  0.9855  0.9855  0.6919  0.6919  0.6716  0.6716  0.5403  0.5403  0.5497
  0.5497  0.4453  0.4453  0.4852  0.2768  0.2998  0.2998  0.3571  0.3571  0.3415
  0.3415  0.3753  0.3753  0.4144  0.4144  0.3807

  free energy =  -0.143014547489E+04  energy without entropy=  -0.143009689928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3032(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0991
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4470: real time    3.4478
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5959: real time    3.6415

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4337132E-03  (-0.6877236E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.9252202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1655  2.1655  1.7398  1.7398  1.7456  1.2439  1.2439  1.0087  1.0087  1.1184
  1.1184  0.9445  0.9445  0.7105  0.7105  0.7087  0.7087  0.5793  0.5793  0.6813
  0.4554  0.4554  0.3163  0.3163  0.2933  0.2933  0.3984  0.3984  0.4703  0.4703
  0.4482  0.3435  0.3665  0.3665  0.4100  0.3796  0.3796

  free energy =  -0.143014590860E+04  energy without entropy=  -0.143009732714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3032(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0721
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    2.5031: real time    2.5068
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    2.6317: real time    2.6748

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1152615E-04  (-0.1048612E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.9250011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1630  2.1630  1.7379  1.7379  1.7031  1.3367  1.3367  1.1713  1.1713  1.0431
  1.0431  0.8738  0.8738  0.8464  0.8464  0.7030  0.7030  0.7308  0.5991  0.5991
  0.4693  0.4693  0.4091  0.4091  0.2737  0.2737  0.3189  0.3189  0.3137  0.4714
  0.4714  0.3660  0.3660  0.4008  0.4008  0.4395  0.4054  0.4054

  free energy =  -0.143014592013E+04  energy without entropy=  -0.143009745911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3032(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0695
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    1.9939: real time    1.9941
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0591: real time    2.0917

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.1175397E-04  (-0.3035065E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.9250011 magnetization 

  free energy =  -0.143014590837E+04  energy without entropy=  -0.143009742935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0639: real time    0.0642
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.91718-17029.99148-17289.50046   -98.40692  -401.51697  -497.25142
  Hartree  2631.93534  2667.07797  2471.68330   -74.44009  -350.72394  -355.78709
  E(xc)   -3995.85165 -3995.51036 -3997.40329    -0.03681     3.62049    -2.29726
  Local    2204.49900  2077.53122  2538.79839   167.21343   751.67722   849.92028
  n-local -2686.81748 -2686.81748 -2686.81748     0.00000     0.00000     0.00000
  augment  1409.38682  1409.38682  1409.38682     0.00000     0.00000     0.00000
  Kinetic 10525.83066 10531.16788 10513.31076     8.39010    -5.95901     2.62355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.56596    -2.78690   -16.17344     2.71970    -2.90221    -2.79194
  in kB      -4.66419    -1.97970   -11.48893     1.93196    -2.06161    -1.98327
  external pressure =       -6.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     12.70 kB
  Total+kin.    14.169      17.498       6.430      -0.008       0.805      -0.082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.14590837 eV

  energy  without entropy=    -1430.09742935  energy(sigma->0) =    -1430.12974870
 
 d Force = 0.3036693E+00[ 0.170E+00, 0.438E+00]  d Energy = 0.3037055E+00-0.362E-04
 d Force = 0.7102520E+01[ 0.495E+01, 0.926E+01]  d Ewald  = 0.7101746E+01 0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1254


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.145908  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.747221 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5384: real time    0.6381
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4631.48       4588.88

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   17.9789: real time   18.3476


--------------------------------------- Iteration   3033(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0887
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7616: real time    3.7620
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8942: real time    3.9445

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3320558E+00  (-0.6848282E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.9176689 magnetization 

  free energy =  -0.143047797593E+04  energy without entropy=  -0.143043194924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3033(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0685
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.6151: real time    3.6154
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7477: real time    3.7798

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1079853E-01  (-0.1166713E-01)
 number of electron     895.9999839 magnetization 
 augmentation part      199.9113530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2403  2.0389  1.8606  1.8606  1.5201  1.5201  1.1042  1.1042  1.1137  1.1137
  0.9053  0.9053  0.9767  0.7203  0.7203  0.6208  0.6208  0.5613  0.4916  0.4916
  0.4468  0.4468  0.5092  0.2926  0.2926  0.3137  0.3137  0.3789  0.3789  0.3805
  0.3805  0.3511  0.4295  0.4077  0.4055

  free energy =  -0.143048877446E+04  energy without entropy=  -0.143044261259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3033(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0905
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4598: real time    3.4604
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6070: real time    3.6469

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4791877E-03  (-0.7452386E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.9139365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2401  2.0322  1.8619  1.8619  1.5627  1.5627  1.1606  1.1606  1.1752  1.1752
  0.9018  0.9018  0.8716  0.8716  0.6650  0.6650  0.6303  0.5216  0.5216  0.5065
  0.5065  0.4485  0.4485  0.2879  0.2879  0.3474  0.3474  0.3125  0.4109  0.4109
  0.4373  0.4023  0.3846  0.3846  0.3739  0.3739

  free energy =  -0.143048925365E+04  energy without entropy=  -0.143044299469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3033(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0721: real time    0.1023
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4182: real time    2.4185
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5175: real time    2.5476

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4940192E-04  (-0.9503791E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.9139365 magnetization 

  free energy =  -0.143048930305E+04  energy without entropy=  -0.143044309306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.12745-17019.58119-17288.76930   -92.13967  -406.92376  -496.80133
  Hartree  2615.43096  2674.18477  2474.39219   -70.22085  -353.93301  -358.47736
  E(xc)   -3995.78281 -3995.39185 -3997.12913    -0.03472     3.68441    -2.39763
  Local    2238.66070  2059.99968  2533.77590   156.70436   759.79971   853.23368
  n-local -2686.10619 -2686.10619 -2686.10619     0.00000     0.00000     0.00000
  augment  1409.39554  1409.39554  1409.39554     0.00000     0.00000     0.00000
  Kinetic 10524.94183 10529.62853 10512.86530     8.02892    -6.19949     2.31641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.21890    -3.50219   -17.20716     2.33803    -3.57214    -2.12622
  in kB      -5.12800    -2.48781   -12.22325     1.66084    -2.53750    -1.51038
  external pressure =       -6.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     12.14 kB
  Total+kin.    13.910      16.833       5.678      -0.140       0.475       0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.48930305 eV

  energy  without entropy=    -1430.44309306  energy(sigma->0) =    -1430.47389972
 
 d Force = 0.3433848E+00[ 0.209E+00, 0.478E+00]  d Energy = 0.3433947E+00-0.984E-05
 d Force = 0.7069751E+01[ 0.493E+01, 0.921E+01]  d Ewald  = 0.7068664E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.489303  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.090616 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5353: real time    0.6324
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4628.81       4586.20

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.7361: real time   16.0956


--------------------------------------- Iteration   3034(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0837
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7855: real time    3.7859
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    3.9170: real time    3.9699

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3644961E+00  (-0.8039799E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.9055549 magnetization 

  free energy =  -0.143085374980E+04  energy without entropy=  -0.143081056438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3034(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0937
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6343: real time    3.6346
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.8158

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1163404E-01  (-0.1246216E-01)
 number of electron     895.9999850 magnetization 
 augmentation part      199.8975933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2377  2.0534  1.8349  1.8349  1.5793  1.5793  1.2655  1.2655  1.1734  1.1734
  0.9074  0.9074  0.9443  0.6772  0.6772  0.6614  0.6614  0.7046  0.7046  0.4444
  0.4444  0.4927  0.4927  0.5504  0.2936  0.2936  0.2990  0.3485  0.3485  0.3947
  0.3947  0.4542  0.3457  0.3828  0.3828  0.4073  0.4073  0.3832

  free energy =  -0.143086538384E+04  energy without entropy=  -0.143082213390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3034(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0770
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4437: real time    3.4440
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5740: real time    3.6157

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5091828E-03  (-0.6957874E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.9008901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.2515  2.0094  1.8391  1.8391  1.5705  1.5705  1.2845  1.2845  1.1761  1.1761
  0.9023  0.9023  0.9266  0.7794  0.7794  0.6522  0.6522  0.6919  0.6919  0.4472
  0.4472  0.5336  0.5336  0.4817  0.4817  0.2812  0.2812  0.4023  0.4023  0.3520
  0.3520  0.4510  0.3428  0.3428  0.3361  0.3511  0.3964  0.3964  0.3974

  free energy =  -0.143086589302E+04  energy without entropy=  -0.143082290066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3034(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0734
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3625: real time    2.3627
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4273: real time    2.4649

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5689350E-04  (-0.7278032E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.9008901 magnetization 

  free energy =  -0.143086594992E+04  energy without entropy=  -0.143082291774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5694: real time    0.5697
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.79049-17008.82980-17287.84559   -85.26897  -411.36479  -494.34555
  Hartree  2598.62719  2681.67113  2477.40946   -65.61405  -356.82708  -359.99556
  E(xc)   -3995.68158 -3995.25335 -3996.78690    -0.02527     3.71679    -2.49811
  Local    2273.57264  2041.76095  2528.29353   145.16140   766.70109   853.44543
  n-local -2685.37017 -2685.37017 -2685.37017     0.00000     0.00000     0.00000
  augment  1409.42477  1409.42477  1409.42477     0.00000     0.00000     0.00000
  Kinetic 10524.05110 10528.00392 10512.19667     7.66140    -6.31524     1.95444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.79801    -4.22403   -18.30970     1.91452    -4.08924    -1.43935
  in kB      -5.53938    -3.00058   -13.00645     1.35999    -2.90482    -1.02245
  external pressure =       -7.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     11.58 kB
  Total+kin.    13.697      16.165       4.877      -0.281       0.232       0.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.86594992 eV

  energy  without entropy=    -1430.82291774  energy(sigma->0) =    -1430.85160586
 
 d Force = 0.3770379E+00[ 0.241E+00, 0.513E+00]  d Energy = 0.3766469E+00 0.391E-03
 d Force = 0.6989730E+01[ 0.486E+01, 0.912E+01]  d Ewald  = 0.6988324E+01 0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.865950  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.467262 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5394: real time    0.6192
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4627.41       4582.12

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6751: real time   16.0287


--------------------------------------- Iteration   3035(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0851
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7728: real time    3.7731
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    3.9497

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3911914E+00  (-0.6678048E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8926643 magnetization 

  free energy =  -0.143125708447E+04  energy without entropy=  -0.143121711929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3035(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1044
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6583: real time    3.6586
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8580

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1149822E-01  (-0.1224365E-01)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8861703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.2969  1.9201  1.9201  1.7005  1.7005  1.3264  1.3264  1.2685  1.2685  0.9268
  0.9268  0.7907  0.7907  0.7197  0.7197  0.6991  0.6991  0.5884  0.5884  0.5186
  0.5186  0.4347  0.4347  0.2857  0.2857  0.3415  0.3415  0.3980  0.3980  0.4620
  0.3205  0.4030  0.4030  0.4096  0.3592  0.3703

  free energy =  -0.143126858269E+04  energy without entropy=  -0.143122863016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3035(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0724
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time    3.4131: real time    3.4134
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.5827

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5398821E-03  (-0.6818697E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8869766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2883  1.9837  1.9837  1.7406  1.7406  1.3104  1.3104  1.2779  1.2779  0.9298
  0.9298  0.8133  0.8133  0.7227  0.7227  0.7141  0.7141  0.5989  0.5989  0.5296
  0.5296  0.2837  0.2837  0.3856  0.3856  0.3515  0.3515  0.4163  0.4163  0.4737
  0.4737  0.3221  0.4002  0.4002  0.3588  0.3769  0.4338

  free energy =  -0.143126912257E+04  energy without entropy=  -0.143122921235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3035(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0875
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3181: real time    2.3183
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3834: real time    2.4345

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4806174E-04  (-0.7643749E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8869766 magnetization 

  free energy =  -0.143126917063E+04  energy without entropy=  -0.143122928445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.70986-16997.90148-17286.72612   -77.89393  -414.89066  -489.96018
  Hartree  2581.51467  2689.20754  2481.04957   -60.70367  -359.28774  -360.40093
  E(xc)   -3995.55585 -3995.10519 -3996.39689    -0.01001     3.71057    -2.59575
  Local    2309.01134  2023.22130  2521.95800   132.77559   772.30311   850.66617
  n-local -2684.54826 -2684.54826 -2684.54826     0.00000     0.00000     0.00000
  augment  1409.45076  1409.45076  1409.45076     0.00000     0.00000     0.00000
  Kinetic 10523.08377 10526.26889 10511.28791     7.29061    -6.29341     1.58235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.38491    -5.03791   -19.55651     1.45859    -4.45813    -0.70834
  in kB      -5.95629    -3.57872   -13.89213     1.03612    -3.16687    -0.50318
  external pressure =       -7.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     10.96 kB
  Total+kin.    13.472      15.437       3.971      -0.430       0.070       1.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.26917063 eV

  energy  without entropy=    -1431.22928445  energy(sigma->0) =    -1431.25587524
 
 d Force = 0.4035760E+00[ 0.267E+00, 0.541E+00]  d Energy = 0.4032207E+00 0.355E-03
 d Force = 0.6872966E+01[ 0.477E+01, 0.898E+01]  d Ewald  = 0.6871315E+01 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.2007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.269171  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.870483 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5443: real time    0.6448
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4626.98       4579.73

    ORTHCH:  cpu time    0.2702: real time    0.2702
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6029: real time   16.1166


--------------------------------------- Iteration   3036(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.1117
    SETDIJ:  cpu time    0.0301: real time    0.0303
     EDDAV:  cpu time    3.7627: real time    3.7632
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9013: real time    3.9690

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4098672E+00  (-0.7455684E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8789320 magnetization 

  free energy =  -0.143167898981E+04  energy without entropy=  -0.143164139709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3036(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.1003
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6645: real time    3.6648
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8223: real time    3.8606

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1194047E-01  (-0.1264559E-01)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8719636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.2863  2.0180  2.0180  1.7363  1.7363  1.3909  1.3909  1.2567  1.2567  0.9851
  0.9851  0.8951  0.8951  0.6851  0.6851  0.7114  0.7114  0.6687  0.6687  0.6485
  0.6485  0.5501  0.4900  0.4900  0.4466  0.4466  0.2826  0.2826  0.3418  0.3418
  0.3838  0.3838  0.3145  0.3759  0.3759  0.3549  0.3899  0.4397  0.4334

  free energy =  -0.143169093028E+04  energy without entropy=  -0.143165313393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3036(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0801
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4308: real time    3.4311
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5619: real time    3.6066

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5694864E-03  (-0.6774826E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8730382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2486  2.0015  2.0015  1.5233  1.5233  1.4848  1.1442  1.1442  1.2280  1.0886
  0.8885  0.8885  0.6538  0.6538  0.6977  0.6977  0.6356  0.6356  0.4559  0.4559
  0.5702  0.3223  0.3223  0.2966  0.2966  0.3988  0.3988  0.4774  0.4774  0.5078
  0.3661  0.3661  0.3639  0.3639  0.4228

  free energy =  -0.143169149977E+04  energy without entropy=  -0.143165386148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3036(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3611: real time    2.3634
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4351: real time    2.4602

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5060063E-04  (-0.8396302E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8730382 magnetization 

  free energy =  -0.143169155037E+04  energy without entropy=  -0.143165379079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.68521-16986.96242-17285.41790   -70.12245  -417.56454  -483.74377
  Hartree  2564.31362  2696.67836  2484.97606   -55.66610  -361.48578  -359.72008
  E(xc)   -3995.40978 -3994.94076 -3995.95829     0.00744     3.66916    -2.69449
  Local    2344.53765  2004.66207  2515.10524   119.85412   776.85424   844.92178
  n-local -2683.68281 -2683.68281 -2683.68281     0.00000     0.00000     0.00000
  augment  1409.48229  1409.48229  1409.48229     0.00000     0.00000     0.00000
  Kinetic 10522.10826 10524.47240 10510.19875     6.92289    -6.16012     1.26024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.96745    -5.92234   -20.92813     0.99591    -4.68704     0.02368
  in kB      -6.37010    -4.20699   -14.86647     0.70745    -3.32948     0.01682
  external pressure =       -8.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     10.29 kB
  Total+kin.    13.240      14.665       2.974      -0.574      -0.019       1.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.69155037 eV

  energy  without entropy=    -1431.65379079  energy(sigma->0) =    -1431.67896384
 
 d Force = 0.4226168E+00[ 0.284E+00, 0.561E+00]  d Energy = 0.4223797E+00 0.237E-03
 d Force = 0.6730047E+01[ 0.464E+01, 0.882E+01]  d Ewald  = 0.6728164E+01 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.691550  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.292863 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5320: real time    0.6311
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4626.42       4578.61

    ORTHCH:  cpu time    0.2624: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6831: real time   16.0623


--------------------------------------- Iteration   3037(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0743
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8152: real time    3.8155
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9454: real time    3.9797

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4229037E+00  (-0.6312788E-02)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8631581 magnetization 

  free energy =  -0.143211440343E+04  energy without entropy=  -0.143207699846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3037(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0730
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.6116: real time    3.6121
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7429: real time    3.7811

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1091895E-01  (-0.1161149E-01)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8558526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2442  2.0087  2.0087  1.5545  1.5545  1.4660  1.2776  1.2776  1.1125  1.1125
  0.9438  0.9438  0.8305  0.8305  0.6280  0.6280  0.6297  0.6297  0.6369  0.5408
  0.5408  0.2993  0.2993  0.5226  0.3956  0.3956  0.3006  0.3006  0.4571  0.4571
  0.3479  0.3479  0.4063  0.4063  0.4385  0.3823  0.3823

  free energy =  -0.143212532237E+04  energy without entropy=  -0.143208806196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3037(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0752
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4410: real time    3.4413
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5731: real time    3.6127

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5310941E-03  (-0.6557028E-03)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8569976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.2436  2.0186  2.0186  1.5761  1.5761  1.4165  1.4165  1.4568  1.0703  1.0703
  0.9102  0.9102  0.9690  0.9690  0.6482  0.6482  0.6576  0.6576  0.6429  0.5842
  0.5842  0.2923  0.2923  0.4146  0.4146  0.5022  0.4641  0.4641  0.3949  0.3949
  0.2905  0.3211  0.3211  0.3200  0.4252  0.4252  0.3850  0.3646

  free energy =  -0.143212585347E+04  energy without entropy=  -0.143208859198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3037(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0983
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3409: real time    2.3412
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4230: real time    2.4676

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5064216E-04  (-0.7916085E-04)
 number of electron     895.9999823 magnetization 
 augmentation part      199.8569976 magnetization 

  free energy =  -0.143212590411E+04  energy without entropy=  -0.143208874934E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.51907-16976.17454-17283.94027   -62.06937  -419.46065  -475.81546
  Hartree  2546.76161  2704.26712  2489.11571   -50.59113  -363.33101  -357.94200
  E(xc)   -3995.25176 -3994.76881 -3995.48657     0.02309     3.58819    -2.79319
  Local    2380.20676  1985.94997  2507.77760   106.63488   780.34701   836.28753
  n-local -2682.79188 -2682.79188 -2682.79188     0.00000     0.00000     0.00000
  augment  1409.50035  1409.50035  1409.50035     0.00000     0.00000     0.00000
  Kinetic 10521.09132 10522.67034 10508.99202     6.56942    -5.92011     1.00371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.63415    -6.97892   -22.46450     0.56689    -4.77657     0.74059
  in kB      -6.84370    -4.95753   -15.95784     0.40269    -3.39308     0.52608
  external pressure =       -9.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      9.52 kB
  Total+kin.    12.938      13.777       1.858      -0.688      -0.037       2.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.12590411 eV

  energy  without entropy=    -1432.08874934  energy(sigma->0) =    -1432.11351919
 
 d Force = 0.4343851E+00[ 0.295E+00, 0.574E+00]  d Energy = 0.4343537E+00 0.313E-04
 d Force = 0.6569923E+01[ 0.451E+01, 0.863E+01]  d Ewald  = 0.6567891E+01 0.203E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1320


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.125904  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.727217 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5365: real time    0.6217
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4627.69       4582.27

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6516: real time   16.0006


--------------------------------------- Iteration   3038(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1016
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.8387: real time    3.8390
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.9676: real time    4.0301

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.4273013E+00  (-0.6867386E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.8442507 magnetization 

  free energy =  -0.143255315477E+04  energy without entropy=  -0.143251493114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3038(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0604: real time    0.0960
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6015: real time    3.6019
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.7918

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1163062E-01  (-0.1229694E-01)
 number of electron     895.9999932 magnetization 
 augmentation part      199.8403142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.1829  2.1829  1.8699  1.5528  1.5528  1.4741  1.4741  1.1054  1.1054  1.0751
  0.8939  0.8939  0.8749  0.8749  0.6260  0.6260  0.5941  0.5941  0.2337  0.4436
  0.4436  0.3168  0.3168  0.5080  0.3162  0.4300  0.4300  0.4572  0.4572  0.4236
  0.4236  0.3630  0.3950  0.3950  0.3844

  free energy =  -0.143256478539E+04  energy without entropy=  -0.143252653247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3038(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0935
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4209: real time    3.4212
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5716: real time    3.6094

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5595867E-03  (-0.7045473E-03)
 number of electron     895.9999932 magnetization 
 augmentation part      199.8399385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.1894  2.1634  1.9037  1.5630  1.5630  1.4910  1.4910  1.1408  1.1408  0.9791
  0.9791  1.0508  0.8705  0.8705  0.5511  0.5511  0.6062  0.6062  0.6041  0.6041
  0.2468  0.4262  0.4262  0.3191  0.3191  0.5011  0.3160  0.4253  0.4253  0.3644
  0.3644  0.4334  0.4334  0.4166  0.3780  0.3780

  free energy =  -0.143256534497E+04  energy without entropy=  -0.143252703874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3038(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0820
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4034: real time    2.4037
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4685: real time    2.5143

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4996299E-04  (-0.8803918E-04)
 number of electron     895.9999932 magnetization 
 augmentation part      199.8399385 magnetization 

  free energy =  -0.143256539494E+04  energy without entropy=  -0.143252715345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5688: real time    0.5693
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.02476-16965.68406-17282.32252   -53.85356  -420.66369  -466.31206
  Hartree  2529.39562  2711.51645  2493.55721   -45.44464  -364.98113  -355.20724
  E(xc)   -3995.08022 -3994.58409 -3994.99299     0.03438     3.47254    -2.88690
  Local    2415.39021  1967.78668  2499.98687    93.18222   783.06918   825.02751
  n-local -2681.89163 -2681.89163 -2681.89163     0.00000     0.00000     0.00000
  augment  1409.51845  1409.51845  1409.51845     0.00000     0.00000     0.00000
  Kinetic 10519.98526 10520.81330 10507.74613     6.23349    -5.61598     0.82669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.33853    -8.15637   -24.02994     0.15189    -4.71908     1.44800
  in kB      -7.34406    -5.79395   -17.06987     0.10789    -3.35224     1.02860
  external pressure =      -10.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      8.71 kB
  Total+kin.    12.598      12.813       0.719      -0.791       0.020       2.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56539494 eV

  energy  without entropy=    -1432.52715345  energy(sigma->0) =    -1432.55264778
 
 d Force = 0.4396155E+00[ 0.299E+00, 0.580E+00]  d Energy = 0.4394908E+00 0.125E-03
 d Force = 0.6399469E+01[ 0.436E+01, 0.844E+01]  d Ewald  = 0.6397313E+01 0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1242


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.565395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.166708 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5411: real time    0.6273
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4624.59       4581.00

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.7354: real time   16.1522


--------------------------------------- Iteration   3039(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0695
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7403: real time    3.7406
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8711: real time    3.9016

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4268807E+00  (-0.6414632E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8297700 magnetization 

  free energy =  -0.143299222571E+04  energy without entropy=  -0.143295223374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3039(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0909
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6090: real time    3.6094
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7397: real time    3.7945

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1069094E-01  (-0.1140053E-01)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8230021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.2522  1.9959  1.9959  1.6365  1.6365  1.5183  1.5183  1.1481  1.1481  1.1014
  1.1014  1.1107  0.9406  0.8288  0.5955  0.5955  0.6999  0.6999  0.5887  0.5887
  0.5271  0.3932  0.3932  0.2803  0.2803  0.3256  0.3256  0.4373  0.4373  0.4482
  0.4482  0.3769  0.3769  0.3627  0.4026  0.4026  0.4365  0.3920

  free energy =  -0.143300291666E+04  energy without entropy=  -0.143296295082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3039(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0720
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5238: real time    3.5240
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6655: real time    3.6908

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5025235E-03  (-0.6226877E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8236240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.2300  1.9866  1.9866  1.7578  1.7578  1.4939  1.4939  1.1557  1.1557  1.0975
  1.0975  1.0862  0.9201  0.8526  0.7604  0.7604  0.6027  0.6027  0.5760  0.5760
  0.5152  0.5152  0.5129  0.2643  0.3995  0.3995  0.3127  0.3127  0.3480  0.3480
  0.3223  0.4345  0.4345  0.4153  0.4153  0.3673  0.3927  0.4253  0.4253

  free energy =  -0.143300341918E+04  energy without entropy=  -0.143296351751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3039(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0671
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2938: real time    2.2940
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3573: real time    2.3892

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4036492E-04  (-0.6535318E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.8236240 magnetization 

  free energy =  -0.143300345954E+04  energy without entropy=  -0.143296349721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5645: real time    0.5648
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.03653-16955.61659-17280.59945   -45.59970  -421.26544  -455.38539
  Hartree  2512.01304  2718.84462  2498.48490   -40.43182  -366.50172  -351.51143
  E(xc)   -3994.88724 -3994.38141 -3994.48320     0.03943     3.32890    -2.97111
  Local    2450.18964  1949.91379  2491.61864    79.85971   785.21694   811.28555
  n-local -2680.98917 -2680.98917 -2680.98917     0.00000     0.00000     0.00000
  augment  1409.54616  1409.54616  1409.54616     0.00000     0.00000     0.00000
  Kinetic 10518.74059 10518.94495 10506.53226     5.90349    -5.28931     0.70226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.05498    -9.36913   -25.52135    -0.22889    -4.51062     2.11989
  in kB      -7.85300    -6.65544   -18.12930    -0.16259    -3.20416     1.50588
  external pressure =      -10.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      7.90 kB
  Total+kin.    12.236      11.832      -0.368      -0.873       0.153       3.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.00345954 eV

  energy  without entropy=    -1432.96349721  energy(sigma->0) =    -1432.99013877
 
 d Force = 0.4384590E+00[ 0.297E+00, 0.580E+00]  d Energy = 0.4380646E+00 0.394E-03
 d Force = 0.6223318E+01[ 0.421E+01, 0.824E+01]  d Ewald  = 0.6221102E+01 0.222E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1446


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.003460  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.604772 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5424: real time    0.6534
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4625.86       4581.98

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6216: real time   16.0285


--------------------------------------- Iteration   3040(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0682
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8171: real time    3.8174
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9481: real time    3.9760

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4195982E+00  (-0.6252991E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.8123877 magnetization 

  free energy =  -0.143342301742E+04  energy without entropy=  -0.143338166234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3040(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0819
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5813: real time    3.5817
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7252: real time    3.7579

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1074092E-01  (-0.1142328E-01)
 number of electron     896.0000097 magnetization 
 augmentation part      199.8052502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.3218  1.9650  1.9650  1.7768  1.7768  1.4512  1.4512  1.0793  1.0793  0.9785
  0.9656  0.9656  0.8499  0.8499  0.5608  0.5608  0.6333  0.6333  0.5884  0.5884
  0.3839  0.3839  0.2577  0.3067  0.3067  0.4738  0.4738  0.4124  0.4124  0.4226
  0.4226  0.3569  0.3773  0.3773  0.3964  0.3964

  free energy =  -0.143343375834E+04  energy without entropy=  -0.143339236732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3040(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0820
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4191: real time    3.4194
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5684: real time    3.5984

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4854436E-03  (-0.6212442E-03)
 number of electron     896.0000097 magnetization 
 augmentation part      199.8064468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.3213  1.9699  1.9699  1.7863  1.7863  1.4705  1.4705  1.0811  1.0811  0.9879
  0.9879  0.9928  0.8409  0.8409  0.5616  0.5616  0.6631  0.6631  0.6699  0.2430
  0.5103  0.5103  0.3072  0.3072  0.3930  0.3930  0.4861  0.4861  0.4067  0.4067
  0.4259  0.4259  0.3523  0.3523  0.4246  0.3939  0.3939

  free energy =  -0.143343424378E+04  energy without entropy=  -0.143339296439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3040(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0682
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3567: real time    2.3569
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4288: real time    2.4536

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5271613E-04  (-0.7193846E-04)
 number of electron     896.0000097 magnetization 
 augmentation part      199.8064468 magnetization 

  free energy =  -0.143343429650E+04  energy without entropy=  -0.143339299696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5643: real time    0.5646
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.41293-16946.07150-17278.80760   -37.43487  -421.36580  -443.19792
  Hartree  2494.82919  2725.94612  2503.57253   -35.69532  -367.86225  -346.73919
  E(xc)   -3994.68070 -3994.16220 -3993.97079     0.03776     3.15646    -3.04728
  Local    2484.16586  1932.66859  2482.97718    66.97835   786.83928   795.04799
  n-local -2680.04348 -2680.04348 -2680.04348     0.00000     0.00000     0.00000
  augment  1409.58357  1409.58357  1409.58357     0.00000     0.00000     0.00000
  Kinetic 10517.33138 10517.02871 10505.40383     5.57005    -4.94569     0.64166
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.85858   -10.68166   -26.91624    -0.54403    -4.17800     2.70525
  in kB      -8.42384    -7.58781   -19.12017    -0.38646    -2.96787     1.92170
  external pressure =      -11.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      7.07 kB
  Total+kin.    11.798      10.791      -1.386      -0.916       0.344       3.496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.43429650 eV

  energy  without entropy=    -1433.39299696  energy(sigma->0) =    -1433.42052999
 
 d Force = 0.4312938E+00[ 0.290E+00, 0.573E+00]  d Energy = 0.4308370E+00 0.457E-03
 d Force = 0.6041591E+01[ 0.405E+01, 0.804E+01]  d Ewald  = 0.6039367E+01 0.222E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.434296  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.035609 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5341: real time    0.6191
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4629.52       4582.41

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6329: real time   15.9234


--------------------------------------- Iteration   3041(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0728
    SETDIJ:  cpu time    0.0243: real time    0.0248
     EDDAV:  cpu time    3.7302: real time    3.7305
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8594: real time    3.8929

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4084373E+00  (-0.5436348E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7945517 magnetization 

  free energy =  -0.143384268109E+04  energy without entropy=  -0.143380091452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3041(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0724
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6138: real time    3.6142
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7456: real time    3.7828

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9276939E-02  (-0.9944695E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7869865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.2864  2.0094  2.0094  1.7967  1.7967  1.5758  1.4693  1.0824  1.0824  1.1095
  1.0096  1.0096  0.8831  0.8831  0.5520  0.5520  0.7258  0.7258  0.6476  0.6476
  0.5932  0.5932  0.2446  0.4049  0.4049  0.3156  0.3156  0.4682  0.4682  0.4302
  0.4302  0.3826  0.3826  0.4497  0.4497  0.3552  0.3552  0.3734  0.3783

  free energy =  -0.143385195803E+04  energy without entropy=  -0.143381029630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3041(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0862
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4136: real time    3.4141
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5438: real time    3.5947

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4110860E-03  (-0.5317511E-03)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7887462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2165  2.0149  2.0149  1.9904  1.6479  1.3325  1.3325  1.0768  1.0768  1.0017
  1.0017  0.8120  0.8120  0.6403  0.6403  0.4896  0.4896  0.1841  0.6000  0.6000
  0.5755  0.4589  0.4589  0.3568  0.3568  0.3479  0.3479  0.3163  0.5192  0.4095
  0.4095  0.4522  0.4522  0.3804  0.4020

  free energy =  -0.143385236911E+04  energy without entropy=  -0.143381062149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3041(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0753
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2133: real time    2.2135
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2829: real time    2.3163

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4522251E-04  (-0.6083828E-04)
 number of electron     896.0000080 magnetization 
 augmentation part      199.7887462 magnetization 

  free energy =  -0.143385241434E+04  energy without entropy=  -0.143381072529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.04276-16937.11640-17276.98307   -29.48833  -421.06979  -429.91858
  Hartree  2477.98159  2732.79218  2508.48003   -31.15714  -369.30305  -341.11904
  E(xc)   -3994.46378 -3993.93099 -3993.46179     0.03018     2.95954    -3.10687
  Local    2517.06940  1916.09333  2474.37436    54.59800   788.31323   776.72436
  n-local -2679.02339 -2679.02339 -2679.02339     0.00000     0.00000     0.00000
  augment  1409.61962  1409.61962  1409.61962     0.00000     0.00000     0.00000
  Kinetic 10515.74899 10515.06122 10504.38614     5.20786    -4.60507     0.61240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.74180   -12.13592   -28.23959    -0.80944    -3.70514     3.19227
  in kB      -9.05125    -8.62085   -20.06022    -0.57499    -2.63198     2.26766
  external pressure =      -12.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      6.20 kB
  Total+kin.    11.288       9.658      -2.353      -0.935       0.604       3.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.85241434 eV

  energy  without entropy=    -1433.81072529  energy(sigma->0) =    -1433.83851799
 
 d Force = 0.4186799E+00[ 0.277E+00, 0.561E+00]  d Energy = 0.4181178E+00 0.562E-03
 d Force = 0.5852403E+01[ 0.388E+01, 0.783E+01]  d Ewald  = 0.5850217E+01 0.219E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.852414  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.453727 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5326: real time    0.6247
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4626.14       4589.02

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.3940: real time   15.7376


--------------------------------------- Iteration   3042(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0842
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7301: real time    3.7305
       DOS:  cpu time    0.0022: real time    0.0044
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8621: real time    3.9073

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3922213E+00  (-0.4268474E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7751749 magnetization 

  free energy =  -0.143424459041E+04  energy without entropy=  -0.143420314159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3042(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1089
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6372: real time    3.6376
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7665: real time    3.8398

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7812248E-02  (-0.8480336E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7667352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.1616  2.1616  2.0431  2.0431  1.6245  1.3313  1.3313  1.1454  1.1454  1.1260
  1.1260  0.8289  0.8289  0.7283  0.7283  0.5499  0.5499  0.1380  0.6622  0.6622
  0.4436  0.4436  0.3917  0.3917  0.3272  0.3272  0.5005  0.5005  0.4985  0.4075
  0.4075  0.3529  0.3529  0.3248  0.3683  0.4692  0.4294

  free energy =  -0.143425240266E+04  energy without entropy=  -0.143421102778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3042(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0730
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3538: real time    3.3540
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4966: real time    3.5222

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3260256E-03  (-0.4535109E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7693283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.1650  2.1650  2.0909  2.0909  1.5863  1.3466  1.3466  1.2585  1.2585  1.1317
  1.1317  0.8089  0.8089  0.8312  0.8312  0.5694  0.5694  0.6776  0.1311  0.5797
  0.5797  0.4060  0.4060  0.4658  0.4658  0.3928  0.3928  0.3281  0.3281  0.5001
  0.4749  0.3726  0.3726  0.3270  0.3795  0.3795  0.3729  0.4272

  free energy =  -0.143425272868E+04  energy without entropy=  -0.143421116693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3042(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0787
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2336: real time    2.2338
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2980: real time    2.3410

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4592112E-04  (-0.5373487E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7693283 magnetization 

  free energy =  -0.143425277460E+04  energy without entropy=  -0.143421128819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0647: real time    0.0650
    FORHAR:  cpu time    0.0405: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.84733-16928.78890-17275.15851   -21.89129  -420.48722  -415.72096
  Hartree  2461.47943  2739.52778  2513.53356   -27.04468  -370.61746  -334.69151
  E(xc)   -3994.23451 -3993.68294 -3992.96239     0.01528     2.74261    -3.15230
  Local    2548.85127  1900.18075  2465.60160    43.10702   789.54639   756.49985
  n-local -2677.95554 -2677.95554 -2677.95554     0.00000     0.00000     0.00000
  augment  1409.65414  1409.65414  1409.65414     0.00000     0.00000     0.00000
  Kinetic 10513.98323 10512.99962 10503.47535     4.79763    -4.27762     0.64688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.70080   -13.69656   -29.44328    -1.01604    -3.09330     3.58194
  in kB      -9.73247    -9.72947   -20.91527    -0.72175    -2.19735     2.54446
  external pressure =      -13.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      5.31 kB
  Total+kin.    10.708       8.460      -3.231      -0.926       0.933       4.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25277460 eV

  energy  without entropy=    -1434.21128819  energy(sigma->0) =    -1434.23894580
 
 d Force = 0.4008766E+00[ 0.258E+00, 0.544E+00]  d Energy = 0.4003603E+00 0.516E-03
 d Force = 0.5655058E+01[ 0.370E+01, 0.761E+01]  d Ewald  = 0.5652942E+01 0.212E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1156


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.252775  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.854087 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5239: real time    0.6019
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4627.55       4587.19

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3654: real time   15.8916


--------------------------------------- Iteration   3043(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1350
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7068: real time    3.7072
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8347: real time    3.9323

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3704879E+00  (-0.3781549E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7540851 magnetization 

  free energy =  -0.143462321660E+04  energy without entropy=  -0.143458150708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3043(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0766
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5961: real time    3.5964
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7254: real time    3.7726

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7187280E-02  (-0.7822239E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7487178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.0812  2.0812  2.1358  2.0007  1.4204  1.4204  1.1389  1.1389  1.1501  1.1501
  0.7490  0.7490  0.8793  0.1334  0.7299  0.7047  0.7047  0.5978  0.5978  0.4928
  0.4928  0.5070  0.5070  0.4296  0.4296  0.3235  0.3235  0.3150  0.4162  0.4162
  0.3871  0.3871  0.3703  0.3920  0.4247

  free energy =  -0.143463040388E+04  energy without entropy=  -0.143458885052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3043(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1440
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4793: real time    3.4797
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6079: real time    3.7128

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3145904E-03  (-0.4184609E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7492971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.1146  2.1146  2.0759  1.9332  1.4157  1.4157  1.1909  1.1909  1.1665  1.1665
  0.8134  0.8134  0.8982  0.7253  0.7253  0.1367  0.7211  0.5357  0.5357  0.6017
  0.6017  0.4337  0.4337  0.5075  0.5075  0.3140  0.3140  0.3152  0.4241  0.4241
  0.3988  0.3988  0.4276  0.3818  0.3818  0.3802

  free energy =  -0.143463071847E+04  energy without entropy=  -0.143458919987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3043(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0958
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2370: real time    2.2372
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3028: real time    2.3616

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1719273E-04  (-0.4745778E-04)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7492971 magnetization 

  free energy =  -0.143463073566E+04  energy without entropy=  -0.143458926831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0642: real time    0.0661
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17314.78374-16921.09763-17273.35815   -14.77756  -419.72950  -400.78058
  Hartree  2445.27855  2745.86733  2518.67558   -23.31297  -372.01483  -327.63197
  E(xc)   -3993.99173 -3993.42036 -3992.47059    -0.00686     2.50649    -3.17751
  Local    2579.48139  1885.16238  2456.72911    32.57802   790.83093   734.71592
  n-local -2676.81507 -2676.81507 -2676.81507     0.00000     0.00000     0.00000
  augment  1409.69458  1409.69458  1409.69458     0.00000     0.00000     0.00000
  Kinetic 10512.08001 10510.88917 10502.66874     4.32461    -3.96106     0.72172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.68748   -15.35108   -30.50728    -1.19477    -2.36797     3.84759
  in kB     -10.43337   -10.90477   -21.67110    -0.84871    -1.68210     2.73317
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      4.43 kB
  Total+kin.    10.091       7.205      -4.006      -0.914       1.317       4.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.63073566 eV

  energy  without entropy=    -1434.58926831  energy(sigma->0) =    -1434.61691321
 
 d Force = 0.3786283E+00[ 0.236E+00, 0.521E+00]  d Energy = 0.3779611E+00 0.667E-03
 d Force = 0.5446921E+01[ 0.351E+01, 0.739E+01]  d Ewald  = 0.5444941E+01 0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1196


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.630736  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.232048 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5417: real time    0.6802
    FEWALD:  cpu time    0.0087: real time    0.0363

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4626.70       4584.52

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4699: real time   16.0473


--------------------------------------- Iteration   3044(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0714
    SETDIJ:  cpu time    0.0243: real time    0.0243
     EDDAV:  cpu time    3.7155: real time    3.7159
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8469: real time    3.8776

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3432441E+00  (-0.3856818E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7356472 magnetization 

  free energy =  -0.143497396257E+04  energy without entropy=  -0.143493142443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3044(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0718
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5962: real time    3.5969
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7280: real time    3.7656

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7922310E-02  (-0.8582312E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7343610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.1538  2.1538  2.1650  1.9904  1.3796  1.3796  1.3197  1.3197  1.1282  1.1282
  0.9663  0.9663  0.9542  0.6642  0.6642  0.7229  0.7229  0.1538  0.7125  0.5500
  0.5500  0.4674  0.4674  0.5426  0.5426  0.3328  0.3328  0.3087  0.3724  0.3724
  0.4443  0.4443  0.4259  0.4259  0.3874  0.3874  0.3717  0.3839

  free energy =  -0.143498188488E+04  energy without entropy=  -0.143493936359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3044(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0740
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4903: real time    3.4906
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0598
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6214: real time    3.6582

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3682180E-03  (-0.4664206E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7326882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.1459  2.1459  2.1358  1.9857  1.4063  1.4063  1.3204  1.3204  1.0999  1.0999
  1.0074  0.9287  0.9287  0.8374  0.8374  0.7343  0.7343  0.7108  0.1537  0.5735
  0.5735  0.4753  0.4753  0.5205  0.5205  0.3304  0.3304  0.3093  0.3629  0.3629
  0.4155  0.4155  0.3727  0.3727  0.3670  0.4333  0.4333  0.4161  0.4161

  free energy =  -0.143498225310E+04  energy without entropy=  -0.143493966351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3044(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0962
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2019: real time    2.2021
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2671: real time    2.3267

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2565067E-04  (-0.5196332E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7326882 magnetization 

  free energy =  -0.143498227875E+04  energy without entropy=  -0.143493971148E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.84361-16914.02450-17271.59443    -8.27968  -418.90746  -385.27353
  Hartree  2429.70029  2752.01374  2523.63839   -20.11052  -373.56829  -319.81136
  E(xc)   -3993.72496 -3993.13222 -3991.97435    -0.03167     2.25822    -3.17577
  Local    2608.69921  1870.92402  2448.16003    23.30783   792.33137   711.45463
  n-local -2675.58944 -2675.58944 -2675.58944     0.00000     0.00000     0.00000
  augment  1409.79613  1409.79613  1409.79613     0.00000     0.00000     0.00000
  Kinetic 10510.06590 10508.74293 10501.95145     3.78008    -3.67072     0.82163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.52796   -16.90081   -31.24371    -1.33397    -1.55688     4.01560
  in kB     -11.03042   -12.00563   -22.19422    -0.94759    -1.10595     2.85252
  external pressure =      -15.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.68 kB
  Total+kin.     9.560       6.033      -4.542      -0.892       1.737       4.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.98227875 eV

  energy  without entropy=    -1434.93971148  energy(sigma->0) =    -1434.96808966
 
 d Force = 0.3521283E+00[ 0.209E+00, 0.496E+00]  d Energy = 0.3515431E+00 0.585E-03
 d Force = 0.5224464E+01[ 0.330E+01, 0.715E+01]  d Ewald  = 0.5222657E+01 0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.982279  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.583591 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5278: real time    0.6279
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4625.58       4583.25

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4230: real time   15.7900


--------------------------------------- Iteration   3045(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0702
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6842: real time    3.6845
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8165: real time    3.8450

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3123367E+00  (-0.5076236E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7228241 magnetization 

  free energy =  -0.143529458980E+04  energy without entropy=  -0.143524892936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3045(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6387: real time    3.6390
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7705: real time    3.8452

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9057591E-02  (-0.9709512E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7155549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.1441  2.1441  2.0101  1.3753  1.3753  1.4306  1.3462  1.2250  1.2250  1.0193
  1.0193  0.9603  0.9603  0.7551  0.7551  0.6068  0.6068  0.1518  0.4563  0.4563
  0.5879  0.5377  0.5377  0.3504  0.3504  0.3753  0.3753  0.4201  0.4201  0.3352
  0.3352  0.4036  0.4036  0.3878  0.4297  0.4361

  free energy =  -0.143530364739E+04  energy without entropy=  -0.143525805246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3045(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0722
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3947: real time    3.3951
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5256: real time    3.5626

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3856113E-03  (-0.5155873E-03)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7163310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1529  2.1529  2.0097  1.4415  1.4063  1.4063  1.3184  1.2240  1.2240  1.0180
  1.0180  0.9737  0.9737  0.7470  0.7470  0.6085  0.6085  0.1793  0.6415  0.4245
  0.4245  0.5656  0.5656  0.3567  0.3567  0.4685  0.4685  0.3746  0.3746  0.3292
  0.3292  0.4186  0.4186  0.4575  0.4421  0.3877  0.4055

  free energy =  -0.143530403300E+04  energy without entropy=  -0.143525856398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3045(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0697
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2460: real time    2.2462
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3101: real time    2.3444

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4296878E-04  (-0.5748498E-04)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7163310 magnetization 

  free energy =  -0.143530407597E+04  energy without entropy=  -0.143525858362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.04972-16907.52821-17269.86799    -2.52783  -418.12870  -369.37305
  Hartree  2414.60039  2757.96190  2528.59060   -17.38030  -375.35857  -311.50904
  E(xc)   -3993.44471 -3992.83145 -3991.48956    -0.06244     1.99951    -3.14998
  Local    2636.63793  1857.43680  2439.71627    15.34319   794.23032   687.15346
  n-local -2674.29706 -2674.29706 -2674.29706     0.00000     0.00000     0.00000
  augment  1409.93970  1409.93970  1409.93970     0.00000     0.00000     0.00000
  Kinetic 10507.93403 10506.59896 10501.28588     3.19087    -3.42778     0.96409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.31091   -18.35084   -31.75363    -1.43651    -0.68522     4.08549
  in kB     -11.58659   -13.03567   -22.55645    -1.02044    -0.48675     2.90216
  external pressure =      -15.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.03 kB
  Total+kin.     9.050       4.941      -4.909      -0.864       2.180       4.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.30407597 eV

  energy  without entropy=    -1435.25858362  energy(sigma->0) =    -1435.28891185
 
 d Force = 0.3221387E+00[ 0.179E+00, 0.466E+00]  d Energy = 0.3217972E+00 0.341E-03
 d Force = 0.4985087E+01[ 0.307E+01, 0.690E+01]  d Ewald  = 0.4983456E+01 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1496


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.304076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.905389 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5460: real time    0.6738
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4628.11       4582.41

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3968: real time   15.8331


--------------------------------------- Iteration   3046(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0787
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6818: real time    3.6821
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8140: real time    3.8673

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2804732E+00  (-0.5516787E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7051480 magnetization 

  free energy =  -0.143558450620E+04  energy without entropy=  -0.143553444844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3046(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1365
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6531: real time    3.6994
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7838: real time    3.9147

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9094809E-02  (-0.9845794E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.7002235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1400  2.1400  2.0404  1.5329  1.5329  1.3988  1.1912  1.1912  1.2369  1.2369
  1.0207  1.0207  0.8964  0.8964  0.7946  0.7946  0.7517  0.5823  0.5823  0.4835
  0.4835  0.2191  0.5101  0.5101  0.5465  0.3575  0.3575  0.3719  0.3719  0.5097
  0.3205  0.3205  0.4754  0.4438  0.3751  0.3836  0.3836  0.4047  0.4047

  free energy =  -0.143559360101E+04  energy without entropy=  -0.143554372330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3046(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0762
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3672: real time    3.3676
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5091: real time    3.5398

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3784040E-03  (-0.5547234E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6995265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.1351  2.1351  1.8116  1.7046  1.3437  1.3437  1.1982  1.1982  1.1084  1.1084
  0.9443  0.9443  0.8166  0.8166  0.7316  0.5975  0.5975  0.4796  0.4796  0.2534
  0.3752  0.3752  0.5438  0.5438  0.4845  0.4845  0.3978  0.3978  0.3269  0.3269
  0.4206  0.4206  0.4262  0.3756  0.3756

  free energy =  -0.143559397941E+04  energy without entropy=  -0.143554408540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3046(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0804
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.6009: real time    2.6011
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.7320: real time    2.7764

 eigenvalue-minimisations  :  1128
 total energy-change (2. order) :-0.5510073E-04  (-0.1005420E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6987120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.1606  2.1606  1.8218  1.7320  1.4623  1.4623  1.2420  1.2420  1.0901  1.0901
  0.8572  0.8572  0.9132  0.9132  0.7464  0.7464  0.7059  0.4779  0.4779  0.2478
  0.2478  0.3758  0.3758  0.4840  0.4840  0.5362  0.5258  0.5258  0.3843  0.3843
  0.4472  0.4472  0.3727  0.3727  0.3769  0.3769

  free energy =  -0.143559403451E+04  energy without entropy=  -0.143554406050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3046(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    1.9892: real time    1.9894
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.0535: real time    2.0858

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.3125461E-04  (-0.2366858E-04)
 number of electron     895.9999792 magnetization 
 augmentation part      199.6987120 magnetization 

  free energy =  -0.143559400326E+04  energy without entropy=  -0.143554406159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17354.45728-16901.55015-17268.16406     2.35254  -417.49485  -353.24861
  Hartree  2400.20856  2763.59014  2533.41480   -15.36199  -377.14928  -302.66188
  E(xc)   -3993.17303 -3992.54979 -3991.03498    -0.09937     1.72999    -3.09756
  Local    2663.02138  1844.67091  2431.42107     9.04591   796.30736   661.93025
  n-local -2672.94722 -2672.94722 -2672.94722     0.00000     0.00000     0.00000
  augment  1410.03861  1410.03861  1410.03861     0.00000     0.00000     0.00000
  Kinetic 10505.69277 10504.49418 10500.59848     2.58475    -3.22041     1.10708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.24769   -19.88479   -32.30479    -1.47817     0.17281     4.02929
  in kB     -12.25204   -14.12532   -22.94797    -1.05003     0.12276     2.86224
  external pressure =      -16.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.30 kB
  Total+kin.     8.412       3.798      -5.297      -0.815       2.595       4.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.59400326 eV

  energy  without entropy=    -1435.54406159  energy(sigma->0) =    -1435.57735603
 
 d Force = 0.2902793E+00[ 0.147E+00, 0.433E+00]  d Energy = 0.2899273E+00 0.352E-03
 d Force = 0.4726585E+01[ 0.282E+01, 0.663E+01]  d Ewald  = 0.4725181E+01 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.594003  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.195316 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5376: real time    0.6336
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4628.67       4584.94

    ORTHCH:  cpu time    0.2559: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   17.8680: real time   18.3404


--------------------------------------- Iteration   3047(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8077: real time    3.8081
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9380: real time    3.9669

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2469341E+00  (-0.6249771E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6844637 magnetization 

  free energy =  -0.143584096859E+04  energy without entropy=  -0.143578630123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3047(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0714
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6536: real time    3.6539
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7849: real time    3.8202

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1049813E-01  (-0.1119042E-01)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6788545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.1643  2.1643  1.8971  1.7602  1.5154  1.5154  1.3630  1.1965  1.1284  1.1284
  0.9507  0.9507  0.9574  0.9574  0.7648  0.7648  0.7713  0.2043  0.3964  0.3964
  0.2675  0.4786  0.4786  0.5216  0.5216  0.5175  0.5175  0.4212  0.4212  0.3820
  0.3820  0.4510  0.4510  0.3602  0.3811  0.3811  0.4481  0.4481

  free energy =  -0.143585146671E+04  energy without entropy=  -0.143579680945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3047(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0715
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4552: real time    3.4555
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0654
    MIXING:  cpu time    0.0079: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    3.5869: real time    3.6319

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4783636E-03  (-0.5988908E-03)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6794891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.1526  2.1526  1.8498  1.6918  1.5558  1.5558  1.2569  1.2569  1.3687  1.2787
  0.9417  0.9417  0.9347  0.9347  0.7720  0.7720  0.8015  0.5264  0.5264  0.3846
  0.3846  0.2314  0.4725  0.4725  0.5394  0.5154  0.5154  0.4481  0.4481  0.3236
  0.3236  0.3842  0.3842  0.3322  0.4542  0.4542  0.3941  0.3941  0.4267

  free energy =  -0.143585194508E+04  energy without entropy=  -0.143579728568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3047(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0757
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3127: real time    2.3129
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3853: real time    2.4153

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3991601E-04  (-0.6473266E-04)
 number of electron     895.9999633 magnetization 
 augmentation part      199.6794891 magnetization 

  free energy =  -0.143585198499E+04  energy without entropy=  -0.143579728848E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0364
    FORNL :  cpu time    0.5668: real time    0.5670
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0434: real time    0.0441
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.14552-16896.01781-17266.45497     6.24512  -417.09640  -337.06316
  Hartree  2386.23632  2768.90273  2537.88911   -14.12314  -379.01614  -293.51588
  E(xc)   -3992.91241 -3992.28833 -3990.61526    -0.14695     1.45700    -3.01970
  Local    2688.13689  1832.55311  2423.45214     4.54078   798.73390   636.20674
  n-local -2671.58092 -2671.58092 -2671.58092     0.00000     0.00000     0.00000
  augment  1410.09208  1410.09208  1410.09208     0.00000     0.00000     0.00000
  Kinetic 10503.38605 10502.48745 10499.90447     1.99509    -3.06462     1.23816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.41898   -21.48316   -32.94482    -1.48910     1.01374     3.84616
  in kB     -13.08407   -15.26074   -23.40262    -1.05780     0.72012     2.73215
  external pressure =      -17.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.49 kB
  Total+kin.     7.587       2.618      -5.738      -0.765       2.985       4.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85198499 eV

  energy  without entropy=    -1435.79728848  energy(sigma->0) =    -1435.83375282
 
 d Force = 0.2582670E+00[ 0.117E+00, 0.400E+00]  d Energy = 0.2579817E+00 0.285E-03
 d Force = 0.4447935E+01[ 0.255E+01, 0.635E+01]  d Ewald  = 0.4446756E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.851985  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.453298 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5433: real time    0.6233
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4632.61       4587.33

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6804: real time   16.0359


--------------------------------------- Iteration   3048(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0818
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7632: real time    3.7635
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8939: real time    3.9362

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2180938E+00  (-0.5137871E-02)
 number of electron     895.9999565 magnetization 
 augmentation part      199.6626637 magnetization 

  free energy =  -0.143607003888E+04  energy without entropy=  -0.143601177781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3048(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0837
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6461: real time    3.6463
       DOS:  cpu time    0.0020: real time    0.0204
    CHARGE:  cpu time    0.0568: real time    0.0877
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.8778

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8795895E-02  (-0.9609856E-02)
 number of electron     895.9999565 magnetization 
 augmentation part      199.6593868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.1651  2.1651  1.7884  1.7884  1.5165  1.3552  1.3552  1.1939  1.1939  1.0858
  1.0858  0.6803  0.6803  0.7688  0.7688  0.6990  0.6990  0.4807  0.4807  0.5360
  0.5360  0.4151  0.4151  0.2727  0.3414  0.3414  0.3082  0.4433  0.4433  0.4946
  0.4056  0.4056  0.4016  0.4016  0.4190  0.3643

  free energy =  -0.143607883478E+04  energy without entropy=  -0.143602064501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3048(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0644: real time    0.1201
    SETDIJ:  cpu time    0.0255: real time    0.0314
     EDDAV:  cpu time    3.3712: real time    3.3729
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5299: real time    3.5879

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2493311E-03  (-0.5407680E-03)
 number of electron     895.9999565 magnetization 
 augmentation part      199.6599931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1784  2.1784  1.9108  1.7390  1.3231  1.3231  1.1841  1.1841  1.2613  1.2613
  1.2518  0.7224  0.7224  0.7714  0.7714  0.7279  0.7279  0.4627  0.4627  0.5386
  0.5386  0.2645  0.3009  0.3478  0.3478  0.3947  0.3947  0.4546  0.4546  0.4949
  0.4082  0.4082  0.4546  0.4546  0.3911  0.3872  0.3684

  free energy =  -0.143607908411E+04  energy without entropy=  -0.143602086180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3048(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0751
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3365: real time    2.3369
       DOS:  cpu time    0.0020: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.3991: real time    2.4417

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1592914E-04  (-0.5675711E-04)
 number of electron     895.9999565 magnetization 
 augmentation part      199.6599931 magnetization 

  free energy =  -0.143607910004E+04  energy without entropy=  -0.143602089004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0427: real time    0.0430
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.21275-16890.84922-17264.70230     9.04290  -417.00995  -320.96962
  Hartree  2372.73967  2774.16923  2542.37820   -13.65951  -381.03701  -284.12292
  E(xc)   -3992.64562 -3992.04455 -3990.22059    -0.20388     1.18202    -2.90976
  Local    2712.19213  1820.85191  2415.56670     1.93576   801.61914   610.29149
  n-local -2670.21791 -2670.21791 -2670.21791     0.00000     0.00000     0.00000
  augment  1410.15379  1410.15379  1410.15379     0.00000     0.00000     0.00000
  Kinetic 10501.01611 10500.65378 10499.20613     1.42895    -2.94067     1.32828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.60606   -22.91444   -33.46745    -1.45578     1.81354     3.61746
  in kB     -13.92732   -16.27746   -23.77388    -1.03413     1.28827     2.56969
  external pressure =      -17.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.74 kB
  Total+kin.     6.732       1.565      -6.084      -0.707       3.335       3.990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07910004 eV

  energy  without entropy=    -1436.02089004  energy(sigma->0) =    -1436.05969671
 
 d Force = 0.2277273E+00[ 0.873E-01, 0.368E+00]  d Energy = 0.2271150E+00 0.612E-03
 d Force = 0.4147145E+01[ 0.225E+01, 0.604E+01]  d Ewald  = 0.4146210E+01 0.935E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1437


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.079100  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.680413 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5396: real time    0.6138
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4633.17       4586.06

    ORTHCH:  cpu time    0.2632: real time    0.2632
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5960: real time   16.0362


--------------------------------------- Iteration   3049(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0750
    SETDIJ:  cpu time    0.0299: real time    0.0301
     EDDAV:  cpu time    3.7672: real time    3.7675
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9082: real time    3.9381

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1891439E+00  (-0.4947095E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6456858 magnetization 

  free energy =  -0.143626822797E+04  energy without entropy=  -0.143620940582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3049(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0748
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6481: real time    3.6485
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0656: real time    0.0657
    MIXING:  cpu time    0.0083: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8268

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9193530E-02  (-0.9817151E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6442131 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2200  2.2200  1.8952  1.8749  1.4239  1.4239  1.1881  1.1881  1.2614  1.2614
  1.1623  0.7204  0.7204  0.8286  0.8286  0.7352  0.7352  0.6207  0.6207  0.5268
  0.5268  0.5940  0.4081  0.4081  0.3315  0.3315  0.2785  0.4408  0.4408  0.3144
  0.4466  0.4466  0.3855  0.3855  0.3691  0.3691  0.4544  0.4343  0.4032

  free energy =  -0.143627742150E+04  energy without entropy=  -0.143621848887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3049(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0775
    SETDIJ:  cpu time    0.0271: real time    0.0274
     EDDAV:  cpu time    3.3831: real time    3.3839
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5148: real time    3.5576

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4068912E-03  (-0.5097898E-03)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6433420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.3426  2.1358  1.8940  1.8940  1.2754  1.2754  1.2734  1.2734  1.0867  1.0867
  0.6926  0.6926  0.7458  0.7458  0.7882  0.7415  0.4142  0.4142  0.5550  0.5550
  0.4556  0.4556  0.5138  0.5138  0.2899  0.4145  0.4145  0.3381  0.3381  0.3562
  0.3562  0.3795  0.3795  0.3661  0.4191

  free energy =  -0.143627782840E+04  energy without entropy=  -0.143621901195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3049(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0710
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2640: real time    2.2642
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3295: real time    2.3646

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4221417E-04  (-0.6062617E-04)
 number of electron     895.9999666 magnetization 
 augmentation part      199.6433420 magnetization 

  free energy =  -0.143627787061E+04  energy without entropy=  -0.143621896117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17387.77429-16885.95777-17262.85456    10.65312  -417.29735  -305.10930
  Hartree  2359.99045  2778.99034  2546.63064   -13.70208  -383.13806  -274.45976
  E(xc)   -3992.37453 -3991.82040 -3989.84564    -0.26233     0.90831    -2.77562
  Local    2734.99014  1809.89594  2407.95238     1.02517   804.90719   584.27519
  n-local -2668.95553 -2668.95553 -2668.95553     0.00000     0.00000     0.00000
  augment  1410.22584  1410.22584  1410.22584     0.00000     0.00000     0.00000
  Kinetic 10498.68061 10499.05741 10498.52293     0.88929    -2.85009     1.37934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.84880   -24.19565   -33.95543    -1.39684     2.52999     3.30984
  in kB     -14.81011   -17.18758   -24.12052    -0.99225     1.79720     2.35117
  external pressure =      -18.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.02 kB
  Total+kin.     5.817       0.628      -6.393      -0.652       3.619       3.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27787061 eV

  energy  without entropy=    -1436.21896117  energy(sigma->0) =    -1436.25823413
 
 d Force = 0.1993371E+00[ 0.602E-01, 0.338E+00]  d Energy = 0.1987706E+00 0.566E-03
 d Force = 0.3822795E+01[ 0.193E+01, 0.572E+01]  d Ewald  = 0.3822135E+01 0.660E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1268


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.277871  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.879183 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5357: real time    0.7005
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4634.86       4585.08

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5219: real time   15.9318


--------------------------------------- Iteration   3050(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0924
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7609: real time    3.7634
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8926: real time    3.9457

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1659731E+00  (-0.3490467E-02)
 number of electron     895.9999813 magnetization 
 augmentation part      199.6323060 magnetization 

  free energy =  -0.143644380145E+04  energy without entropy=  -0.143638791429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3050(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0764
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6110: real time    3.6129
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7417: real time    3.7836

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6912554E-02  (-0.7592964E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6308249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.2608  2.2608  1.8930  1.8930  1.3410  1.3410  1.2340  1.2340  1.1560  1.1560
  0.8716  0.8716  0.7541  0.7541  0.7922  0.5255  0.5255  0.6459  0.5497  0.5497
  0.5884  0.5884  0.4199  0.4199  0.4314  0.4314  0.3467  0.3467  0.2967  0.3212
  0.3212  0.4316  0.4316  0.3831  0.3831  0.3684  0.3978

  free energy =  -0.143645071401E+04  energy without entropy=  -0.143639476279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3050(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0725
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4198: real time    3.4200
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5597: real time    3.5883

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2412611E-03  (-0.4414212E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6300807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.3604  2.1793  1.8923  1.8923  1.4099  1.4099  1.1773  1.1773  1.1251  1.1251
  0.9538  0.9538  0.9023  0.7506  0.7506  0.6430  0.6430  0.6117  0.6117  0.5966
  0.5020  0.5020  0.4331  0.4331  0.4484  0.4484  0.4209  0.4209  0.2827  0.3461
  0.3461  0.3210  0.3210  0.4487  0.3621  0.3621  0.3869  0.4044

  free energy =  -0.143645095527E+04  energy without entropy=  -0.143639514455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3050(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1489: real time    2.1491
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2120: real time    2.2483

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1487086E-04  (-0.5111552E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6300807 magnetization 

  free energy =  -0.143645097014E+04  energy without entropy=  -0.143639513764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.6033: real time    0.6067
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17397.94915-16881.25669-17260.85585    11.00095  -418.00393  -289.60868
  Hartree  2347.92140  2783.79771  2550.43079   -14.80777  -385.69966  -264.77878
  E(xc)   -3992.08855 -3991.60505 -3989.48373    -0.32332     0.63484    -2.61821
  Local    2756.72568  1799.21546  2400.82825     2.46411   809.01331   558.56564
  n-local -2667.80598 -2667.80598 -2667.80598     0.00000     0.00000     0.00000
  augment  1410.34261  1410.34261  1410.34261     0.00000     0.00000     0.00000
  Kinetic 10496.45199 10497.67385 10497.86465     0.38306    -2.76271     1.40367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.03348   -25.26956   -34.31074    -1.28297     3.18186     2.96364
  in kB     -15.65166   -17.95044   -24.37291    -0.91137     2.26026     2.10524
  external pressure =      -19.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.61 kB
  Total+kin.     4.923      -0.152      -6.594      -0.580       3.854       3.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45097014 eV

  energy  without entropy=    -1436.39513764  energy(sigma->0) =    -1436.43235931
 
 d Force = 0.1736243E+00[ 0.360E-01, 0.311E+00]  d Energy = 0.1730995E+00 0.525E-03
 d Force = 0.3475551E+01[ 0.158E+01, 0.537E+01]  d Ewald  = 0.3475146E+01 0.405E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1490


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.450970  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.052283 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5346: real time    0.6569
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4638.23       4587.19

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4164: real time   15.9042


--------------------------------------- Iteration   3051(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0859
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7638: real time    3.7641
       DOS:  cpu time    0.0019: real time    0.0284
    CHARGE:  cpu time    0.0582: real time    0.0671
    MIXING:  cpu time    0.0024: real time    0.0436
    --------------------------------------------
      LOOP:  cpu time    3.8925: real time    4.0603

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1422357E+00  (-0.3819981E-02)
 number of electron     895.9999924 magnetization 
 augmentation part      199.6225601 magnetization 

  free energy =  -0.143659319098E+04  energy without entropy=  -0.143654401808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3051(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1159: real time    0.2140
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6241: real time    3.6245
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8337: real time    3.8887

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8101359E-02  (-0.8752193E-02)
 number of electron     895.9999924 magnetization 
 augmentation part      199.6174282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.3602  1.9688  1.7311  1.7311  1.4414  1.4414  1.1800  1.1800  1.2285  1.1127
  1.1127  0.7348  0.7348  0.7728  0.7728  0.5090  0.5090  0.5761  0.5761  0.4105
  0.4105  0.4838  0.4838  0.4005  0.4005  0.3057  0.3641  0.3641  0.4288  0.4288
  0.3317  0.4022  0.4022  0.3709  0.3709

  free energy =  -0.143660129234E+04  energy without entropy=  -0.143655197116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3051(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0884
    SETDIJ:  cpu time    0.0264: real time    0.0282
     EDDAV:  cpu time    3.3616: real time    3.3619
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4934: real time    3.5481

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3281049E-03  (-0.4947669E-03)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6188194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3841  1.8841  1.7234  1.7234  1.4827  1.4827  1.1911  1.1911  1.2740  1.1045
  1.1045  0.7743  0.7743  0.7593  0.7593  0.5328  0.5328  0.6549  0.4631  0.4631
  0.3497  0.3497  0.4062  0.4062  0.5044  0.4808  0.4808  0.3158  0.3158  0.4162
  0.4162  0.4331  0.4331  0.3780  0.3780  0.3687

  free energy =  -0.143660162044E+04  energy without entropy=  -0.143655234487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3051(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0780
    SETDIJ:  cpu time    0.0250: real time    0.0268
     EDDAV:  cpu time    2.2846: real time    2.2849
       DOS:  cpu time    0.0018: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    2.3471: real time    2.3937

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1375176E-04  (-0.6529833E-04)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6188194 magnetization 

  free energy =  -0.143660163419E+04  energy without entropy=  -0.143655230750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5515: real time    0.5526
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17407.85584-16876.66211-17258.64848    10.03230  -419.15864  -274.57790
  Hartree  2336.65808  2788.29395  2554.55915   -16.49167  -388.23804  -255.11330
  E(xc)   -3991.80076 -3991.41214 -3989.14771    -0.38853     0.36810    -2.44368
  Local    2777.43125  1789.12131  2393.41176     5.75913   813.48647   533.36010
  n-local -2666.75378 -2666.75378 -2666.75378     0.00000     0.00000     0.00000
  augment  1410.46330  1410.46330  1410.46330     0.00000     0.00000     0.00000
  Kinetic 10494.31422 10496.45405 10497.17436    -0.09305    -2.68095     1.41581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.17499   -26.12689   -34.57288    -1.18181     3.77693     2.64104
  in kB     -16.46254   -18.55945   -24.55913    -0.83951     2.68298     1.87608
  external pressure =      -19.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.15 kB
  Total+kin.     4.040      -0.770      -6.717      -0.538       4.048       3.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.60163419 eV

  energy  without entropy=    -1436.55230750  energy(sigma->0) =    -1436.58519196
 
 d Force = 0.1510685E+00[ 0.147E-01, 0.287E+00]  d Energy = 0.1506641E+00 0.404E-03
 d Force = 0.3105212E+01[ 0.121E+01, 0.500E+01]  d Ewald  = 0.3105059E+01 0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.2498


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.601634  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.202947 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5418: real time    0.7660
    FEWALD:  cpu time    0.0086: real time    0.0115

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4635.42       4587.61

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5435: real time   16.4364


--------------------------------------- Iteration   3052(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0950
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7058: real time    3.7061
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8365: real time    3.8909

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1227054E+00  (-0.4846556E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6090355 magnetization 

  free energy =  -0.143672432580E+04  energy without entropy=  -0.143668371630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3052(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0749
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6014: real time    3.6017
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7305: real time    3.7702

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8781696E-02  (-0.9504420E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6028365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.3948  1.9174  1.7013  1.7013  1.5872  1.5872  1.2352  1.2352  1.1468  1.1236
  1.1236  0.7971  0.7971  0.8325  0.7446  0.7446  0.5458  0.5458  0.6154  0.6154
  0.4550  0.4550  0.2773  0.2773  0.5588  0.3634  0.3634  0.4040  0.4040  0.4880
  0.3866  0.3866  0.3604  0.3604  0.4090  0.4090  0.4353  0.4105

  free energy =  -0.143673310750E+04  energy without entropy=  -0.143669251486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3052(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0801
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4048: real time    3.4051
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5485: real time    3.5801

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4027202E-03  (-0.5196940E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6044372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.4193  2.0624  1.6433  1.6433  1.6867  1.6867  1.2835  1.2835  1.1426  1.1174
  1.1174  0.8044  0.8044  0.7723  0.7723  0.8024  0.7164  0.7164  0.5023  0.5023
  0.4381  0.4381  0.3529  0.3529  0.5448  0.4324  0.4324  0.2868  0.2868  0.3785
  0.3785  0.4260  0.4260  0.4779  0.4543  0.3643  0.3549  0.3874  0.4165

  free energy =  -0.143673351022E+04  energy without entropy=  -0.143669290010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3052(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0908
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2492: real time    2.2495
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3121: real time    2.3676

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5058690E-04  (-0.5911537E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6044372 magnetization 

  free energy =  -0.143673356080E+04  energy without entropy=  -0.143669296687E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5541: real time    0.5543
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17417.60075-16872.09667-17256.17968     7.71794  -420.77484  -260.10985
  Hartree  2325.92957  2793.01725  2558.17753   -19.24638  -390.83844  -245.56098
  E(xc)   -3991.53510 -3991.26082 -3988.86071    -0.45971     0.10845    -2.25789
  Local    2797.27660  1778.84823  2386.32316    11.48932   818.38665   508.83282
  n-local -2665.77951 -2665.77951 -2665.77951     0.00000     0.00000     0.00000
  augment  1410.52265  1410.52265  1410.52265     0.00000     0.00000     0.00000
  Kinetic 10492.35430 10495.34260 10496.40567    -0.52671    -2.59295     1.42722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.46373   -27.03774   -35.02235    -1.02554     4.28886     2.33132
  in kB     -17.37801   -19.20648   -24.87842    -0.72850     3.04663     1.65607
  external pressure =      -20.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.78 kB
  Total+kin.     3.032      -1.416      -6.960      -0.476       4.187       2.851


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.73356080 eV

  energy  without entropy=    -1436.69296687  energy(sigma->0) =    -1436.72002949
 
 d Force = 0.1323901E+00[-0.227E-02, 0.267E+00]  d Energy = 0.1319266E+00 0.463E-03
 d Force = 0.2710800E+01[ 0.808E+00, 0.461E+01]  d Ewald  = 0.2710897E+01-0.974E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1731


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.733561  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.334873 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5346: real time    0.6191
    FEWALD:  cpu time    0.0077: real time    0.0083

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4637.95       4587.19

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3823: real time   15.8160


--------------------------------------- Iteration   3053(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0923
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7781: real time    3.7784
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9076: real time    3.9598

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1073097E+00  (-0.6035927E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.5923654 magnetization 

  free energy =  -0.143684081991E+04  energy without entropy=  -0.143680949845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3053(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5844: real time    3.5850
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7139: real time    3.7559

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9292296E-02  (-0.1005397E-01)
 number of electron     896.0000073 magnetization 
 augmentation part      199.5905636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.3621  2.0464  1.6696  1.6696  1.6134  1.2912  1.2912  1.3742  1.3189  0.9488
  0.9488  0.8373  0.8373  0.6935  0.6935  0.5480  0.5480  0.6400  0.4862  0.4862
  0.3790  0.3790  0.4818  0.4818  0.4876  0.4876  0.4562  0.4562  0.2942  0.2942
  0.3496  0.3496  0.3504  0.3883  0.3883  0.4227

  free energy =  -0.143685011220E+04  energy without entropy=  -0.143681872581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3053(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4296: real time    3.4299
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5614: real time    3.5971

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4002829E-03  (-0.6068638E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.5913685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.3688  2.0520  1.6784  1.6784  1.6185  1.4743  1.2777  1.2777  1.3276  1.0609
  1.0609  0.8738  0.8738  0.7184  0.7184  0.6492  0.5881  0.5881  0.4901  0.4901
  0.4694  0.4694  0.3619  0.3619  0.4842  0.4842  0.2977  0.2977  0.4311  0.4311
  0.3309  0.3592  0.3592  0.3978  0.3978  0.3621  0.4131

  free energy =  -0.143685051248E+04  energy without entropy=  -0.143681928253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3053(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0729
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3109: real time    2.3112
       DOS:  cpu time    0.0020: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    2.3850: real time    2.4197

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1555803E-04  (-0.6877047E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.5913685 magnetization 

  free energy =  -0.143685052804E+04  energy without entropy=  -0.143681928030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5586: real time    0.5592
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0412: real time    0.0419
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17427.27267-16867.49124-17253.40554     4.05228  -422.85115  -246.27671
  Hartree  2315.58858  2797.17109  2561.89418   -22.85839  -393.58332  -236.03491
  E(xc)   -3991.27938 -3991.13069 -3988.60972    -0.53287    -0.13890    -2.06291
  Local    2816.58488  1769.24495  2378.97164    19.42807   823.78491   484.98760
  n-local -2664.94711 -2664.94711 -2664.94711     0.00000     0.00000     0.00000
  augment  1410.56085  1410.56085  1410.56085     0.00000     0.00000     0.00000
  Kinetic 10490.67647 10494.37751 10495.64795    -0.94613    -2.50466     1.44893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.71987   -27.84611   -35.51923    -0.85704     4.70688     2.06200
  in kB     -18.27032   -19.78071   -25.23138    -0.60880     3.34357     1.46476
  external pressure =      -21.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.39 kB
  Total+kin.     2.028      -1.979      -7.224      -0.425       4.265       2.561


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.85052804 eV

  energy  without entropy=    -1436.81928030  energy(sigma->0) =    -1436.84011213
 
 d Force = 0.1176872E+00[-0.158E-01, 0.251E+00]  d Energy = 0.1169672E+00 0.720E-03
 d Force = 0.2291595E+01[ 0.382E+00, 0.420E+01]  d Ewald  = 0.2291941E+01-0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1808


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0126

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.850528  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.451841 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5440: real time    0.7186
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4635.70       4585.22

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5373: real time   16.0880


--------------------------------------- Iteration   3054(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0837
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7544: real time    3.7971
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    3.8886: real time    3.9736

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9431889E-01  (-0.8080883E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.5851193 magnetization 

  free energy =  -0.143694483138E+04  energy without entropy=  -0.143692215359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3054(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0778
    SETDIJ:  cpu time    0.0250: real time    0.0258
     EDDAV:  cpu time    3.6130: real time    3.6133
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time    3.7576: real time    3.7950

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1117631E-01  (-0.1193380E-01)
 number of electron     896.0000118 magnetization 
 augmentation part      199.5839605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.3427  2.0999  1.6355  1.6355  1.5024  1.5024  1.4009  1.2265  1.2265  1.2409
  1.2409  1.0089  0.7975  0.7975  0.8368  0.7009  0.7009  0.5144  0.5144  0.5252
  0.5252  0.3835  0.3835  0.5492  0.5061  0.5061  0.4154  0.4154  0.3041  0.3041
  0.3394  0.3394  0.4596  0.4324  0.4324  0.4026  0.4026  0.3489  0.3769

  free energy =  -0.143695600769E+04  energy without entropy=  -0.143693344572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3054(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0777
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5115: real time    3.5132
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6530: real time    3.6850

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4822581E-03  (-0.6778602E-03)
 number of electron     896.0000118 magnetization 
 augmentation part      199.5836574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.4047  1.8389  1.8389  1.8014  1.3774  1.3191  1.3191  1.0869  1.0869  1.1417
  1.1417  0.8229  0.8229  0.6197  0.6197  0.6499  0.6499  0.3748  0.3748  0.5024
  0.5024  0.5366  0.5013  0.5013  0.4540  0.4540  0.4139  0.4139  0.3674  0.3674
  0.3144  0.3203  0.3563  0.3563  0.4066

  free energy =  -0.143695648995E+04  energy without entropy=  -0.143693388955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3054(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0806
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3857: real time    2.3859
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4497: real time    2.4945

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2941155E-04  (-0.8035321E-04)
 number of electron     896.0000118 magnetization 
 augmentation part      199.5836574 magnetization 

  free energy =  -0.143695651936E+04  energy without entropy=  -0.143693408007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0351: real time    0.0351
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17436.93557-16862.78943-17250.29416    -0.94313  -425.37244  -233.13126
  Hartree  2306.27955  2801.61263  2565.52173   -26.99815  -396.24649  -226.77185
  E(xc)   -3991.01087 -3991.00022 -3988.36718    -0.60313    -0.37058    -1.86188
  Local    2834.90490  1759.50961  2371.70141    29.23382   829.44712   462.18170
  n-local -2664.30074 -2664.30074 -2664.30074     0.00000     0.00000     0.00000
  augment  1410.65711  1410.65711  1410.65711     0.00000     0.00000     0.00000
  Kinetic 10489.36949 10493.56941 10494.82973    -1.38448    -2.43153     1.48643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.66761   -28.37311   -35.88359    -0.69507     5.02607     1.90314
  in kB     -18.94356   -20.15507   -25.49020    -0.49375     3.57031     1.35191
  external pressure =      -21.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.83 kB
  Total+kin.     1.225      -2.331      -7.383      -0.396       4.283       2.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.95651936 eV

  energy  without entropy=    -1436.93408007  energy(sigma->0) =    -1436.94903960
 
 d Force = 0.1068045E+00[-0.254E-01, 0.239E+00]  d Energy = 0.1059913E+00 0.813E-03
 d Force = 0.1848538E+01[-0.688E-01, 0.377E+01]  d Ewald  = 0.1849092E+01-0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0097

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.956519  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.557832 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5447: real time    0.7550
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4636.55       4585.92

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7120: real time   16.2429


--------------------------------------- Iteration   3055(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1502
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7533: real time    3.7536
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8779: real time    3.9974

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8586838E-01  (-0.8823592E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5817619 magnetization 

  free energy =  -0.143704235833E+04  energy without entropy=  -0.143702713038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3055(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0749
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5993: real time    3.5996
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7399: real time    3.7669

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1236677E-01  (-0.1315928E-01)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5778036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.4069  1.9200  1.9200  1.8700  1.4442  1.4442  1.1663  1.1663  1.2047  1.2047
  1.0287  0.9506  0.9506  0.7121  0.7121  0.6161  0.6161  0.5693  0.5693  0.6111
  0.4309  0.4309  0.3989  0.3989  0.3682  0.3682  0.4874  0.4874  0.4701  0.4701
  0.2998  0.3304  0.3304  0.4298  0.4298  0.3728  0.4051

  free energy =  -0.143705472510E+04  energy without entropy=  -0.143703967245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3055(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0830
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.4574: real time    3.4577
       DOS:  cpu time    0.0020: real time    0.0046
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5999: real time    3.6383

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5789832E-03  (-0.7363304E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5769993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.4131  1.9409  1.9409  1.9210  1.5088  1.5088  1.2073  1.2073  1.1904  1.1904
  0.9245  0.9245  0.9200  0.7971  0.7971  0.6073  0.6073  0.6544  0.6544  0.6125
  0.6125  0.4313  0.4313  0.4906  0.4397  0.4397  0.3865  0.3865  0.3619  0.3619
  0.3006  0.3142  0.4371  0.4371  0.3663  0.3663  0.4000  0.4000

  free energy =  -0.143705530408E+04  energy without entropy=  -0.143703999915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3055(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0729
    SETDIJ:  cpu time    0.0254: real time    0.0279
     EDDAV:  cpu time    2.5254: real time    2.5257
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5975: real time    2.6288

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.4940810E-04  (-0.9364818E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5769993 magnetization 

  free energy =  -0.143705535349E+04  energy without entropy=  -0.143704010631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17446.61603-16857.95230-17246.83152    -7.22094  -428.31244  -220.70564
  Hartree  2297.84414  2805.90701  2568.79181   -32.07596  -399.25577  -217.74256
  E(xc)   -3990.75808 -3990.89655 -3988.16332    -0.67676    -0.58746    -1.66396
  Local    2852.23143  1749.89135  2364.61985    41.28016   835.77846   440.33917
  n-local -2663.74144 -2663.74144 -2663.74144     0.00000     0.00000     0.00000
  augment  1410.72534  1410.72534  1410.72534     0.00000     0.00000     0.00000
  Kinetic 10488.35806 10492.84393 10493.92530    -1.79555    -2.38300     1.56571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.58805   -28.85414   -36.30547    -0.48905     5.23977     1.79272
  in kB     -19.59740   -20.49677   -25.78988    -0.34740     3.72212     1.27347
  external pressure =      -21.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.26 kB
  Total+kin.     0.424      -2.641      -7.574      -0.351       4.237       2.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.05535349 eV

  energy  without entropy=    -1437.04010631  energy(sigma->0) =    -1437.05027110
 
 d Force = 0.9949305E-01[-0.318E-01, 0.231E+00]  d Energy = 0.9883413E-01 0.659E-03
 d Force = 0.1380159E+01[-0.546E+00, 0.331E+01]  d Ewald  = 0.1380865E+01-0.706E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.2271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.055353  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.656666 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5280: real time    0.7447
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4638.80       4582.12

    ORTHCH:  cpu time    0.2642: real time    0.2643
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.8544: real time   16.5110


--------------------------------------- Iteration   3056(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0750
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7877: real time    3.7881
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9178: real time    3.9536

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8297861E-01  (-0.7953369E-02)
 number of electron     896.0000189 magnetization 
 augmentation part      199.5713649 magnetization 

  free energy =  -0.143713828270E+04  energy without entropy=  -0.143712844676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3056(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0955
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6091: real time    3.6094
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7529: real time    3.8001

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1173565E-01  (-0.1246220E-01)
 number of electron     896.0000189 magnetization 
 augmentation part      199.5691008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.3430  2.0379  1.7662  1.7662  1.4458  1.4458  1.3057  1.3057  1.1126  0.9446
  0.9446  0.9248  0.7318  0.7318  0.6121  0.6121  0.7089  0.7089  0.5283  0.5283
  0.3711  0.3711  0.4990  0.4623  0.4623  0.3912  0.3912  0.2832  0.3104  0.4371
  0.3898  0.3898  0.3685  0.3808  0.3808

  free energy =  -0.143715001835E+04  energy without entropy=  -0.143714023443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3056(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0718
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4321: real time    3.4328
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5610: real time    3.5976

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5729914E-03  (-0.7035182E-03)
 number of electron     896.0000189 magnetization 
 augmentation part      199.5700252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.3445  2.0241  1.7989  1.7989  1.4214  1.4214  1.3774  1.3774  1.1853  0.9722
  0.9722  0.7850  0.7673  0.7673  0.7116  0.7116  0.5867  0.5867  0.5747  0.5747
  0.5300  0.5300  0.3644  0.3644  0.4428  0.4428  0.3914  0.3914  0.2856  0.3104
  0.3742  0.3742  0.4408  0.3724  0.4030  0.4030

  free energy =  -0.143715059134E+04  energy without entropy=  -0.143714087040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3056(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0794
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3698: real time    2.3701
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4337: real time    2.4768

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5534795E-04  (-0.8615608E-04)
 number of electron     896.0000189 magnetization 
 augmentation part      199.5700252 magnetization 

  free energy =  -0.143715064669E+04  energy without entropy=  -0.143714094834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0636: real time    0.0650
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17456.30195-16852.96088-17243.02801   -14.70973  -431.63595  -209.01376
  Hartree  2289.87448  2810.06960  2571.64911   -38.20978  -401.88769  -208.97617
  E(xc)   -3990.52175 -3990.82363 -3988.00156    -0.75428    -0.78103    -1.47104
  Local    2869.01172  1740.30766  2357.72764    55.67556   842.02103   419.55615
  n-local -2663.32109 -2663.32109 -2663.32109     0.00000     0.00000     0.00000
  augment  1410.73932  1410.73932  1410.73932     0.00000     0.00000     0.00000
  Kinetic 10487.65202 10492.27998 10492.94174    -2.19415    -2.37393     1.68188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.49872   -29.34052   -36.92433    -0.19239     5.34243     1.77705
  in kB     -20.24430   -20.84228   -26.22950    -0.13666     3.79504     1.26234
  external pressure =      -22.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.74 kB
  Total+kin.    -0.386      -2.942      -7.898      -0.256       4.127       1.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.15064669 eV

  energy  without entropy=    -1437.14094834  energy(sigma->0) =    -1437.14741391
 
 d Force = 0.9566223E-01[-0.343E-01, 0.226E+00]  d Energy = 0.9529320E-01 0.369E-03
 d Force = 0.8900584E+00[-0.105E+01, 0.283E+01]  d Ewald  = 0.8909141E+00-0.856E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1577


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.150647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.751959 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5293: real time    0.6450
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4640.91       4581.28

    ORTHCH:  cpu time    0.2639: real time    0.2639
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6186: real time   16.1207


--------------------------------------- Iteration   3057(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0923
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7761: real time    3.7764
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9032: real time    3.9586

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8491662E-01  (-0.6167069E-02)
 number of electron     896.0000266 magnetization 
 augmentation part      199.5643121 magnetization 

  free energy =  -0.143723550797E+04  energy without entropy=  -0.143722953891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3057(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0725
    SETDIJ:  cpu time    0.0250: real time    0.0286
     EDDAV:  cpu time    3.5937: real time    3.5996
       DOS:  cpu time    0.0019: real time    0.0433
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7318: real time    3.8103

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9786742E-02  (-0.1044019E-01)
 number of electron     896.0000266 magnetization 
 augmentation part      199.5616635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.3451  2.0135  1.8070  1.8070  1.5869  1.5869  1.3142  1.3142  1.2088  1.0397
  1.0397  0.8238  0.8238  0.7843  0.7843  0.6984  0.6984  0.6277  0.6277  0.5639
  0.4900  0.4900  0.3954  0.3954  0.4890  0.4890  0.3236  0.3236  0.2929  0.3233
  0.3766  0.3766  0.4563  0.4137  0.4137  0.3893  0.3893  0.3991

  free energy =  -0.143724529471E+04  energy without entropy=  -0.143723951430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3057(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.1718
    SETDIJ:  cpu time    0.0256: real time    0.0281
     EDDAV:  cpu time    3.4106: real time    3.4321
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5513: real time    3.7071

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4308808E-03  (-0.6019484E-03)
 number of electron     896.0000266 magnetization 
 augmentation part      199.5630436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.3544  2.0827  1.9021  1.6644  1.6226  1.6226  1.3083  1.3083  1.2382  1.0971
  1.0971  0.8416  0.8416  0.6379  0.6379  0.6929  0.6929  0.7374  0.7374  0.5384
  0.5384  0.3874  0.3874  0.2824  0.3292  0.3292  0.5439  0.4928  0.4928  0.5069
  0.3214  0.4257  0.4257  0.4016  0.4016  0.3662  0.3662  0.4132  0.3989

  free energy =  -0.143724572559E+04  energy without entropy=  -0.143723992508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3057(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0660: real time    0.1481
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    2.2487: real time    2.2489
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3420: real time    2.4206

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2636529E-04  (-0.6915502E-04)
 number of electron     896.0000266 magnetization 
 augmentation part      199.5630436 magnetization 

  free energy =  -0.143724575195E+04  energy without entropy=  -0.143723999283E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17465.94180-16847.81740-17238.91403   -23.31706  -435.29892  -198.05008
  Hartree  2282.99191  2814.13142  2574.53437   -45.06566  -404.60188  -200.33839
  E(xc)   -3990.29745 -3990.77733 -3987.87769    -0.83707    -0.95121    -1.28720
  Local    2884.64371  1730.79109  2350.72801    71.94304   848.57889   399.66582
  n-local -2663.07187 -2663.07187 -2663.07187     0.00000     0.00000     0.00000
  augment  1410.72496  1410.72496  1410.72496     0.00000     0.00000     0.00000
  Kinetic 10487.20491 10491.89522 10491.89206    -2.56493    -2.40194     1.85780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.37709   -29.75539   -37.61568     0.15833     5.32492     1.84795
  in kB     -20.86826   -21.13698   -26.72060     0.11247     3.78260     1.31271
  external pressure =      -22.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.21 kB
  Total+kin.    -1.187      -3.182      -8.269      -0.135       3.949       1.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.24575195 eV

  energy  without entropy=    -1437.23999283  energy(sigma->0) =    -1437.24383224
 
 d Force = 0.9556923E-01[-0.332E-01, 0.224E+00]  d Energy = 0.9510526E-01 0.464E-03
 d Force = 0.3810020E+00[-0.156E+01, 0.233E+01]  d Ewald  = 0.3819701E+00-0.968E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.245752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.847065 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5282: real time    0.6559
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4637.95       4576.22

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4706: real time   16.0764


--------------------------------------- Iteration   3058(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0809
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7309: real time    3.7312
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8576: real time    3.9012

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8803623E-01  (-0.5212835E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5590785 magnetization 

  free energy =  -0.143733376182E+04  energy without entropy=  -0.143733053475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3058(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0725
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6167: real time    3.6171
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0623
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7866

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8769454E-02  (-0.9462369E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5598321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.4029  2.0910  2.0910  1.6721  1.6721  1.6058  1.2837  1.1895  1.1895  0.8518
  0.8518  0.8387  0.8387  0.6940  0.6940  0.7525  0.5848  0.5848  0.5538  0.5538
  0.3673  0.3673  0.2648  0.2648  0.4806  0.4806  0.4977  0.4977  0.3959  0.3959
  0.3647  0.3647  0.4020  0.4020  0.4140  0.3779

  free energy =  -0.143734253128E+04  energy without entropy=  -0.143733931028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3058(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0683
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3618: real time    3.3621
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4919: real time    3.5263

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3146367E-03  (-0.5389510E-03)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5586218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.3946  2.0735  2.0735  1.8508  1.6754  1.6754  1.2659  1.1687  1.1687  0.9962
  0.9962  0.8547  0.8547  0.6816  0.6816  0.6104  0.6104  0.7363  0.5699  0.5699
  0.3375  0.3375  0.2649  0.2649  0.4392  0.4392  0.4857  0.4857  0.4848  0.4848
  0.3863  0.3863  0.3375  0.4213  0.4213  0.3667  0.4119

  free energy =  -0.143734284591E+04  energy without entropy=  -0.143733974761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3058(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0763
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3017: real time    2.3020
       DOS:  cpu time    0.0021: real time    0.0371
    --------------------------------------------
      LOOP:  cpu time    2.3667: real time    2.4403

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2372127E-04  (-0.6792064E-04)
 number of electron     896.0000294 magnetization 
 augmentation part      199.5586218 magnetization 

  free energy =  -0.143734286964E+04  energy without entropy=  -0.143733968240E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0840: real time    0.0840
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5512: real time    0.5514
    STRESS:  cpu time    0.1979: real time    0.1980
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17475.44274-16842.54839-17234.53910   -32.93005  -439.25099  -187.79012
  Hartree  2276.67462  2818.29641  2577.40986   -52.47521  -407.24366  -192.06266
  E(xc)   -3990.07304 -3990.74319 -3987.78476    -0.91957    -1.09810    -1.11203
  Local    2899.63529  1721.22149  2343.71053    89.78330   855.28062   380.91850
  n-local -2662.95144 -2662.95144 -2662.95144     0.00000     0.00000     0.00000
  augment  1410.71510  1410.71510  1410.71510     0.00000     0.00000     0.00000
  Kinetic 10486.99792 10491.72254 10490.84156    -2.90664    -2.45669     2.07790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.07578   -29.91897   -38.22972     0.55183     5.23117     2.03158
  in kB     -21.36457   -21.25318   -27.15680     0.39200     3.71600     1.44315
  external pressure =      -23.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.56 kB
  Total+kin.    -1.872      -3.232      -8.581       0.007       3.734       1.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.34286964 eV

  energy  without entropy=    -1437.33968240  energy(sigma->0) =    -1437.34180723
 
 d Force = 0.9764931E-01[-0.311E-01, 0.226E+00]  d Energy = 0.9711768E-01 0.532E-03
 d Force =-0.1441033E+00[-0.210E+01, 0.181E+01]  d Ewald  =-0.1430727E+00-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1621


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.342870  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.944182 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5310: real time    0.8425
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4642.45       4575.80

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4389: real time   16.1263


--------------------------------------- Iteration   3059(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0954
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7834: real time    3.7840
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9101: real time    3.9690

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9167202E-01  (-0.4557700E-02)
 number of electron     896.0000284 magnetization 
 augmentation part      199.5587279 magnetization 

  free energy =  -0.143743451793E+04  energy without entropy=  -0.143743223826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3059(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0725: real time    0.1026
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6218: real time    3.6222
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8211

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8335056E-02  (-0.8979621E-02)
 number of electron     896.0000284 magnetization 
 augmentation part      199.5574797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8200
  2.4006  2.1419  2.1419  1.8609  1.6760  1.6760  1.2889  1.2889  1.2823  1.0066
  1.0066  0.7314  0.7314  0.8817  0.8817  0.6725  0.6725  0.5144  0.5144  0.6992
  0.6992  0.3434  0.3434  0.2645  0.2645  0.4928  0.4928  0.4089  0.4089  0.4666
  0.4666  0.4824  0.4824  0.3343  0.4258  0.4258  0.3658  0.3658  0.3783

  free energy =  -0.143744285299E+04  energy without entropy=  -0.143744069444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3059(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0807
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4207: real time    3.4209
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0602
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5520: real time    3.5971

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3540112E-03  (-0.4908381E-03)
 number of electron     896.0000284 magnetization 
 augmentation part      199.5572262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.1003  2.0682  2.0682  1.6306  1.6306  1.6037  1.3706  1.1058  0.9284  0.9284
  0.6878  0.6878  0.8829  0.7819  0.7819  0.7334  0.7334  0.5189  0.5189  0.4173
  0.4173  0.2694  0.2694  0.4556  0.4556  0.4893  0.4893  0.3855  0.3855  0.3407
  0.3407  0.3668  0.3668  0.4149  0.4149

  free energy =  -0.143744320700E+04  energy without entropy=  -0.143744099856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3059(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0802
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1883: real time    2.1885
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2757: real time    2.2966

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4236245E-04  (-0.5336558E-04)
 number of electron     896.0000284 magnetization 
 augmentation part      199.5572262 magnetization 

  free energy =  -0.143744324936E+04  energy without entropy=  -0.143744105111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5495: real time    0.5497
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17484.67224-16837.20618-17229.97257   -43.41818  -443.43661  -178.19214
  Hartree  2271.53392  2822.36944  2579.70501   -60.44211  -409.73132  -183.96429
  E(xc)   -3989.84499 -3990.72043 -3987.71645    -1.00842    -1.22332    -0.94952
  Local    2913.16723  1711.75510  2337.22783   109.04697   861.93602   363.04800
  n-local -2663.01523 -2663.01523 -2663.01523     0.00000     0.00000     0.00000
  augment  1410.71189  1410.71189  1410.71189     0.00000     0.00000     0.00000
  Kinetic 10487.01027 10491.81403 10489.83613    -3.20399    -2.52196     2.33771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.74063   -29.92287   -38.85487     0.97427     5.02282     2.27976
  in kB     -21.83686   -21.25596   -27.60088     0.69208     3.56800     1.61945
  external pressure =      -23.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.87 kB
  Total+kin.    -2.543      -3.159      -8.901       0.161       3.456       1.727


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.44324936 eV

  energy  without entropy=    -1437.44105111  energy(sigma->0) =    -1437.44251661
 
 d Force = 0.1006225E+00[-0.279E-01, 0.229E+00]  d Energy = 0.1003797E+00 0.243E-03
 d Force =-0.6802724E+00[-0.264E+01, 0.128E+01]  d Ewald  =-0.6792159E+00-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1193


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0193

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.443249  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.044562 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5238: real time    0.6163
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4642.59       4577.06

    ORTHCH:  cpu time    0.2628: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4557: real time   15.8438


--------------------------------------- Iteration   3060(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0650
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7726: real time    3.7730
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9000: real time    3.9283

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9463365E-01  (-0.4913189E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5577793 magnetization 

  free energy =  -0.143753784065E+04  energy without entropy=  -0.143753422003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3060(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0737
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    3.5807: real time    3.5815
       DOS:  cpu time    0.0019: real time    0.0079
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7109: real time    3.7556

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8893440E-02  (-0.9538560E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5536771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.1558  2.0374  2.0374  1.7411  1.6936  1.6936  1.3569  1.1416  1.0218  1.0218
  0.7015  0.7015  0.8859  0.8638  0.8638  0.7745  0.7745  0.4958  0.4958  0.6098
  0.2816  0.2816  0.5477  0.4033  0.4033  0.4537  0.4537  0.3364  0.3364  0.4185
  0.4185  0.4614  0.4190  0.4190  0.4210  0.3794  0.3951

  free energy =  -0.143754673408E+04  energy without entropy=  -0.143754318642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3060(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0703
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4505: real time    3.4508
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5889: real time    3.6163

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4019188E-03  (-0.5286808E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5550809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1901  2.0071  2.0071  1.9173  1.6520  1.6520  1.2614  1.2614  1.0492  1.0492
  0.8844  0.8844  0.8606  0.8606  0.6927  0.6927  0.7242  0.7242  0.5433  0.5433
  0.2833  0.2833  0.4359  0.4359  0.4746  0.4746  0.4097  0.4097  0.3447  0.3447
  0.4185  0.4185  0.4615  0.4615  0.3737  0.3737  0.4042  0.4225

  free energy =  -0.143754713600E+04  energy without entropy=  -0.143754372174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3060(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0692
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2194: real time    2.2197
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2947: real time    2.3173

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3735974E-04  (-0.5769631E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5550809 magnetization 

  free energy =  -0.143754717336E+04  energy without entropy=  -0.143754366702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0635: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17493.46286-16831.87009-17225.29854   -54.63781  -447.79611  -169.19818
  Hartree  2267.39438  2826.24780  2581.78832   -69.02516  -411.77784  -176.15234
  E(xc)   -3989.62794 -3990.72628 -3987.69068    -1.10125    -1.32542    -0.80010
  Local    2925.30727  1702.56750  2331.02290   129.65702   868.19928   346.10355
  n-local -2663.21414 -2663.21414 -2663.21414     0.00000     0.00000     0.00000
  augment  1410.67354  1410.67354  1410.67354     0.00000     0.00000     0.00000
  Kinetic 10487.13333 10492.09372 10488.82705    -3.45264    -2.58875     2.64715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.42790   -29.85943   -39.52303     1.44016     4.71116     2.60008
  in kB     -22.32507   -21.21089   -28.07550     1.02303     3.34661     1.84699
  external pressure =      -23.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.17 kB
  Total+kin.    -3.236      -3.028      -9.254       0.340       3.126       1.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.54717336 eV

  energy  without entropy=    -1437.54366702  energy(sigma->0) =    -1437.54600458
 
 d Force = 0.1040348E+00[-0.247E-01, 0.233E+00]  d Energy = 0.1039240E+00 0.111E-03
 d Force =-0.1220305E+01[-0.319E+01, 0.747E+00]  d Ewald  =-0.1219261E+01-0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.547173  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.148486 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5217: real time    0.6197
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4642.59       4578.19

    ORTHCH:  cpu time    0.2569: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4289: real time   15.7502


--------------------------------------- Iteration   3061(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0892
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7746: real time    3.7749
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9023: real time    3.9555

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9788808E-01  (-0.5458026E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.5537894 magnetization 

  free energy =  -0.143764502408E+04  energy without entropy=  -0.143763813866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3061(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0817
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6066: real time    3.6069
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7371: real time    3.7830

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8455715E-02  (-0.9084589E-02)
 number of electron     896.0000221 magnetization 
 augmentation part      199.5529603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.2542  1.9879  1.8696  1.8696  1.4439  1.4439  1.3078  1.3078  1.0324  1.0324
  0.8764  0.8764  0.8662  0.6285  0.6285  0.5942  0.5942  0.4708  0.4708  0.2606
  0.5474  0.5474  0.4361  0.4361  0.3771  0.3771  0.2899  0.4755  0.4755  0.3207
  0.4741  0.3682  0.3682  0.4122  0.4122

  free energy =  -0.143765347980E+04  energy without entropy=  -0.143764654824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3061(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4067: real time    3.4070
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5481: real time    3.5697

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4005106E-03  (-0.4911039E-03)
 number of electron     896.0000221 magnetization 
 augmentation part      199.5536875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.2354  1.9934  1.8874  1.8874  1.4768  1.4768  1.3185  1.0443  1.0443  1.0093
  0.9776  0.9776  0.7915  0.7915  0.7801  0.4987  0.4987  0.6231  0.6231  0.5353
  0.5353  0.3734  0.3734  0.4395  0.4395  0.2641  0.2908  0.3423  0.3423  0.4094
  0.4094  0.3324  0.4761  0.3639  0.4138  0.4219

  free energy =  -0.143765388031E+04  energy without entropy=  -0.143764708769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3061(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0795
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2291: real time    2.2293
       DOS:  cpu time    0.0018: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.2942: real time    2.3369

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3495930E-04  (-0.5238736E-04)
 number of electron     896.0000221 magnetization 
 augmentation part      199.5536875 magnetization 

  free energy =  -0.143765391527E+04  energy without entropy=  -0.143764706580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17501.62327-16826.64329-17220.61003   -66.43549  -452.26411  -160.73478
  Hartree  2264.22750  2830.01359  2583.54151   -78.15267  -413.64513  -168.35349
  E(xc)   -3989.42046 -3990.75095 -3987.69939    -1.19774    -1.39908    -0.66161
  Local    2935.84805  1693.65732  2325.18264   151.37628   874.32751   329.73898
  n-local -2663.50669 -2663.50669 -2663.50669     0.00000     0.00000     0.00000
  augment  1410.59934  1410.59934  1410.59934     0.00000     0.00000     0.00000
  Kinetic 10487.39529 10492.55168 10487.84359    -3.64773    -2.67917     3.00209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.11173   -29.71049   -40.28051     1.94265     4.34001     2.99119
  in kB     -22.81083   -21.10509   -28.61359     1.37998     3.08296     2.12482
  external pressure =      -24.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.48 kB
  Total+kin.    -3.930      -2.830      -9.674       0.544       2.773       1.794


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.65391527 eV

  energy  without entropy=    -1437.64706580  energy(sigma->0) =    -1437.65163211
 
 d Force = 0.1068655E+00[-0.224E-01, 0.236E+00]  d Energy = 0.1067419E+00 0.124E-03
 d Force =-0.1755766E+01[-0.373E+01, 0.216E+00]  d Ewald  =-0.1754758E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.653915  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.255228 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5334: real time    0.6296
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.03 KBytes
  max/ min on nodes  :       4642.45       4582.41

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4362: real time   15.8735


--------------------------------------- Iteration   3062(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1574
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8019: real time    3.8024
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9294: real time    4.0499

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9890299E-01  (-0.6102107E-02)
 number of electron     896.0000224 magnetization 
 augmentation part      199.5529451 magnetization 

  free energy =  -0.143775278330E+04  energy without entropy=  -0.143774084421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3062(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0636
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5736: real time    3.5738
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7083: real time    3.7331

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8993124E-02  (-0.9674956E-02)
 number of electron     896.0000224 magnetization 
 augmentation part      199.5538095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.2249  1.9894  1.8404  1.8404  1.6652  1.6652  1.4532  1.0725  1.0725  1.0138
  0.8942  0.8942  0.9087  0.9087  0.5795  0.5795  0.7266  0.7266  0.5855  0.5855
  0.4347  0.4347  0.2958  0.2958  0.3455  0.3455  0.5104  0.5104  0.4424  0.4424
  0.3401  0.3401  0.3803  0.3803  0.4798  0.4798  0.4136  0.4136

  free energy =  -0.143776177642E+04  energy without entropy=  -0.143774968570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3062(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0859
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4247: real time    3.4250
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5818: real time    3.6058

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4330999E-03  (-0.5305073E-03)
 number of electron     896.0000224 magnetization 
 augmentation part      199.5532995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2565  1.9957  1.8287  1.8287  1.7582  1.5564  1.5564  1.0859  1.0859  1.0295
  0.9361  0.9361  0.8698  0.8698  0.6234  0.6234  0.7403  0.7403  0.4217  0.4217
  0.4559  0.4559  0.5065  0.5065  0.5688  0.5688  0.3288  0.3288  0.2962  0.2962
  0.4905  0.4905  0.3332  0.3332  0.4455  0.4455  0.4060  0.4060  0.3742

  free energy =  -0.143776220952E+04  energy without entropy=  -0.143775029530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3062(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1067: real time    0.1321
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1901: real time    2.1903
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3243: real time    2.3502

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3256543E-04  (-0.5546637E-04)
 number of electron     896.0000224 magnetization 
 augmentation part      199.5532995 magnetization 

  free energy =  -0.143776224209E+04  energy without entropy=  -0.143775030631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17508.94319-16821.65284-17216.00526   -78.65212  -456.77202  -152.71425
  Hartree  2262.12200  2833.71070  2584.98738   -87.57950  -415.23903  -160.74907
  E(xc)   -3989.21255 -3990.78272 -3987.73117    -1.29263    -1.45020    -0.53718
  Local    2944.58234  1685.16612  2319.88686   173.77384   880.14221   314.00240
  n-local -2663.91207 -2663.91207 -2663.91207     0.00000     0.00000     0.00000
  augment  1410.52863  1410.52863  1410.52863     0.00000     0.00000     0.00000
  Kinetic 10487.74682 10493.14247 10486.89677    -3.80686    -2.77639     3.41994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.71951   -29.43120   -40.98035     2.44273     3.90458     3.42183
  in kB     -23.24257   -20.90669   -29.11073     1.73521     2.77365     2.43073
  external pressure =      -24.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.72 kB
  Total+kin.    -4.570      -2.535     -10.058       0.746       2.395       1.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.76224209 eV

  energy  without entropy=    -1437.75030631  energy(sigma->0) =    -1437.75826350
 
 d Force = 0.1085633E+00[-0.213E-01, 0.238E+00]  d Energy = 0.1083268E+00 0.237E-03
 d Force =-0.2276038E+01[-0.425E+01,-0.304E+00]  d Ewald  =-0.2275105E+01-0.934E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.762242  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.363555 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5372: real time    0.6005
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36875.95 KBytes
  max/ min on nodes  :       4641.05       4577.62

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4868: real time   15.8271


--------------------------------------- Iteration   3063(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1001
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.8075: real time    3.8078
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9380: real time    3.9988

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9824681E-01  (-0.6829025E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.5560845 magnetization 

  free energy =  -0.143786045634E+04  energy without entropy=  -0.143784249865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3063(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0840
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6135: real time    3.6138
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7668: real time    3.7920

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9470918E-02  (-0.1009201E-01)
 number of electron     896.0000271 magnetization 
 augmentation part      199.5553956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.1994  2.0512  1.7519  1.7519  1.7025  1.4150  1.4150  1.3103  1.1195  0.8630
  0.8630  0.7919  0.7919  0.8810  0.7716  0.7716  0.8212  0.5114  0.5114  0.6182
  0.2511  0.4315  0.4315  0.3842  0.3842  0.3075  0.3667  0.3667  0.4725  0.4575
  0.4231  0.4231  0.3454  0.3952  0.3830  0.3830

  free energy =  -0.143786992725E+04  energy without entropy=  -0.143785235842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3063(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0729
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4896: real time    3.4899
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6206: real time    3.6580

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4113857E-03  (-0.5742147E-03)
 number of electron     896.0000271 magnetization 
 augmentation part      199.5554189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.2039  2.0419  1.8040  1.8040  1.6432  1.4169  1.4169  1.3407  1.1400  0.8582
  0.8582  0.8613  0.8613  0.8486  0.8486  0.7515  0.7515  0.5288  0.5288  0.5890
  0.4302  0.4302  0.3569  0.3569  0.2551  0.4416  0.4416  0.4940  0.4606  0.3200
  0.3200  0.3760  0.3760  0.3960  0.3960  0.3745  0.3745

  free energy =  -0.143787033864E+04  energy without entropy=  -0.143785258167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3063(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0800
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.3179: real time    2.3181
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3895: real time    2.4266

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4022534E-04  (-0.6570920E-04)
 number of electron     896.0000271 magnetization 
 augmentation part      199.5554189 magnetization 

  free energy =  -0.143787037887E+04  energy without entropy=  -0.143785275983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17515.20625-16817.04574-17211.57972   -91.12430  -461.24909  -145.03754
  Hartree  2261.42028  2836.80063  2586.04029   -97.25400  -416.52571  -153.20056
  E(xc)   -3989.00251 -3990.81467 -3987.77951    -1.38521    -1.47668    -0.42231
  Local    2950.89058  1677.79607  2315.25833   196.60980   885.56539   298.64597
  n-local -2664.37431 -2664.37431 -2664.37431     0.00000     0.00000     0.00000
  augment  1410.45788  1410.45788  1410.45788     0.00000     0.00000     0.00000
  Kinetic 10488.19217 10493.82659 10485.99351    -3.92953    -2.91092     3.90083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.25363   -28.98504   -41.61502     2.91677     3.40300     3.88639
  in kB     -23.62199   -20.58976   -29.56157     2.07195     2.41735     2.76073
  external pressure =      -24.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.89 kB
  Total+kin.    -5.154      -2.118     -10.403       0.933       1.992       1.993


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87037887 eV

  energy  without entropy=    -1437.85275983  energy(sigma->0) =    -1437.86450585
 
 d Force = 0.1081886E+00[-0.231E-01, 0.239E+00]  d Energy = 0.1081368E+00 0.518E-04
 d Force =-0.2770578E+01[-0.474E+01,-0.801E+00]  d Ewald  =-0.2769733E+01-0.845E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.870379  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.471691 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5784: real time    0.6838
    FEWALD:  cpu time    0.0097: real time    0.0098

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4638.80       4579.73

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7250: real time   16.0930


--------------------------------------- Iteration   3064(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1020
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8467: real time    3.8470
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9755: real time    4.0375

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.9531986E-01  (-0.7564560E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.5580941 magnetization 

  free energy =  -0.143796565850E+04  energy without entropy=  -0.143794320894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3064(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0794
    SETDIJ:  cpu time    0.0249: real time    0.0463
     EDDAV:  cpu time    3.6084: real time    3.6087
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7394: real time    3.8043

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1034035E-01  (-0.1096986E-01)
 number of electron     896.0000317 magnetization 
 augmentation part      199.5558445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1765  2.0972  1.7858  1.7858  1.6417  1.6417  1.3569  1.3569  1.1005  1.1005
  0.9741  0.7994  0.7994  0.8657  0.8657  0.8450  0.8450  0.6429  0.6429  0.4993
  0.4993  0.4294  0.4294  0.2424  0.5012  0.5012  0.4121  0.4121  0.2842  0.3437
  0.3437  0.3313  0.3313  0.4667  0.4667  0.3989  0.3989  0.4065  0.3650

  free energy =  -0.143797599884E+04  energy without entropy=  -0.143795349702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3064(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0853
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5117: real time    3.5121
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6412: real time    3.6910

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4950399E-03  (-0.6292004E-03)
 number of electron     896.0000317 magnetization 
 augmentation part      199.5568999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.0989  2.0989  1.7574  1.7574  1.5822  1.4284  1.4284  1.1652  1.1652  0.9813
  0.9813  0.8814  0.8814  0.6442  0.6442  0.5216  0.5216  0.2289  0.3069  0.3069
  0.4133  0.4133  0.5367  0.5367  0.5258  0.5258  0.4592  0.4592  0.3378  0.3378
  0.4418  0.3990  0.3990  0.3679  0.3967

  free energy =  -0.143797649388E+04  energy without entropy=  -0.143795384281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3064(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0769
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3300: real time    2.3302
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4109: real time    2.4352

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5148922E-04  (-0.7285745E-04)
 number of electron     896.0000317 magnetization 
 augmentation part      199.5568999 magnetization 

  free energy =  -0.143797654537E+04  energy without entropy=  -0.143795389697E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17520.19896-16812.98550-17207.42132  -103.68819  -465.62140  -137.59549
  Hartree  2261.94328  2839.62607  2586.54024  -107.01708  -417.30768  -145.61098
  E(xc)   -3988.79661 -3990.84944 -3987.84238    -1.46957    -1.47361    -0.31525
  Local    2954.71395  1671.25399  2311.43436   219.59633   890.34275   283.45305
  n-local -2664.83690 -2664.83690 -2664.83690     0.00000     0.00000     0.00000
  augment  1410.37790  1410.37790  1410.37790     0.00000     0.00000     0.00000
  Kinetic 10488.67538 10494.56965 10485.08398    -4.04992    -3.09470     4.45823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.75344   -28.47572   -42.29559     3.37157     2.84535     4.38956
  in kB     -23.97704   -20.22796   -30.04502     2.39502     2.02122     3.11816
  external pressure =      -24.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.05 kB
  Total+kin.    -5.707      -1.657     -10.789       1.112       1.571       2.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.97654537 eV

  energy  without entropy=    -1437.95389697  energy(sigma->0) =    -1437.96899590
 
 d Force = 0.1060618E+00[-0.255E-01, 0.238E+00]  d Energy = 0.1061665E+00-0.105E-03
 d Force =-0.3226285E+01[-0.519E+01,-0.126E+01]  d Ewald  =-0.3225571E+01-0.714E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1436


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.976545  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.577858 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5312: real time    0.6056
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4639.50       4575.38

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7081: real time   16.1343


--------------------------------------- Iteration   3065(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0887
    SETDIJ:  cpu time    0.0268: real time    0.0276
     EDDAV:  cpu time    3.7983: real time    3.7986
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9267: real time    3.9790

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9193691E-01  (-0.8354635E-02)
 number of electron     896.0000332 magnetization 
 augmentation part      199.5585635 magnetization 

  free energy =  -0.143806843079E+04  energy without entropy=  -0.143804234292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3065(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0273
     EDDAV:  cpu time    3.6017: real time    3.6019
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7333: real time    3.7667

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1045748E-01  (-0.1108078E-01)
 number of electron     896.0000332 magnetization 
 augmentation part      199.5583531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1048  2.1048  1.7559  1.7559  1.4956  1.4590  1.4590  1.1215  1.1215  0.9225
  0.9225  0.9273  0.9273  0.7852  0.7852  0.8034  0.5192  0.5192  0.2346  0.5918
  0.4020  0.4020  0.4611  0.4611  0.3330  0.3330  0.5140  0.5140  0.4640  0.4640
  0.3311  0.3311  0.4053  0.4053  0.3693  0.3693  0.3880

  free energy =  -0.143807888827E+04  energy without entropy=  -0.143805292666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3065(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0683
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4421: real time    3.4424
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5787: real time    3.6061

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4863872E-03  (-0.6006553E-03)
 number of electron     896.0000332 magnetization 
 augmentation part      199.5578239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.1104  2.1104  1.7533  1.7533  1.4455  1.4455  1.3882  1.1821  1.1821  1.0110
  1.0110  0.8840  0.8840  0.7934  0.7934  0.7230  0.7230  0.7103  0.5176  0.5176
  0.2557  0.3281  0.3281  0.4441  0.4441  0.4121  0.4121  0.5136  0.4699  0.4699
  0.3251  0.3251  0.4165  0.4165  0.3689  0.3689  0.4054  0.4054

  free energy =  -0.143807937466E+04  energy without entropy=  -0.143805341217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3065(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0850
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3092: real time    2.3094
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3855: real time    2.4229

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5124035E-04  (-0.6498334E-04)
 number of electron     896.0000332 magnetization 
 augmentation part      199.5578239 magnetization 

  free energy =  -0.143807942590E+04  energy without entropy=  -0.143805342956E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0720: real time    0.0721
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17523.72246-16809.64677-17203.60627  -116.18219  -469.81324  -130.27182
  Hartree  2263.75750  2841.93501  2586.84959  -116.87672  -417.60274  -137.99432
  E(xc)   -3988.59918 -3990.88761 -3987.91867    -1.54538    -1.44046    -0.21463
  Local    2955.78289  1666.01599  2308.17520   242.56087   894.42453   268.30462
  n-local -2665.23477 -2665.23477 -2665.23477     0.00000     0.00000     0.00000
  augment  1410.27910  1410.27910  1410.27910     0.00000     0.00000     0.00000
  Kinetic 10489.12969 10495.25880 10484.13815    -4.15516    -3.31429     5.09297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.23870   -27.91171   -42.94914     3.80142     2.25380     4.91683
  in kB     -24.32174   -19.82731   -30.50927     2.70037     1.60100     3.49271
  external pressure =      -24.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.19 kB
  Total+kin.    -6.240      -1.158     -11.165       1.284       1.149       2.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07942590 eV

  energy  without entropy=    -1438.05342956  energy(sigma->0) =    -1438.07076045
 
 d Force = 0.1028242E+00[-0.296E-01, 0.235E+00]  d Energy = 0.1028805E+00-0.564E-04
 d Force =-0.3630886E+01[-0.559E+01,-0.168E+01]  d Ewald  =-0.3630289E+01-0.597E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.079426  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.680738 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5311: real time    0.6215
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4639.22       4578.61

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5806: real time   15.9162


--------------------------------------- Iteration   3066(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0263
     EDDAV:  cpu time    3.8310: real time    3.8313
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9575: real time    3.9838

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.8814881E-01  (-0.7477031E-02)
 number of electron     896.0000281 magnetization 
 augmentation part      199.5593938 magnetization 

  free energy =  -0.143816752347E+04  energy without entropy=  -0.143813998651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3066(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0696
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5830: real time    3.5834
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7251: real time    3.7505

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9852631E-02  (-0.1046816E-01)
 number of electron     896.0000281 magnetization 
 augmentation part      199.5596821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.0456  2.0456  1.7059  1.7059  1.3978  1.3978  1.4382  1.1596  1.1596  1.0967
  1.0967  0.7957  0.6840  0.6840  0.5680  0.5680  0.6926  0.6926  0.6151  0.4819
  0.4819  0.2325  0.3729  0.3729  0.3118  0.3118  0.4399  0.4399  0.4320  0.4320
  0.3282  0.3609  0.3966  0.3966  0.4275

  free energy =  -0.143817737610E+04  energy without entropy=  -0.143814991242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3066(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0704
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4388: real time    3.4391
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5709: real time    3.6059

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4681092E-03  (-0.5866656E-03)
 number of electron     896.0000281 magnetization 
 augmentation part      199.5590595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.0455  2.0455  1.7232  1.7232  1.4068  1.4068  1.3169  1.2422  1.2422  1.0751
  1.0751  0.8139  0.8139  0.7731  0.6918  0.6918  0.5848  0.5848  0.2105  0.2964
  0.2964  0.4925  0.4925  0.4396  0.4396  0.5565  0.3738  0.3738  0.4398  0.4398
  0.3120  0.3985  0.3985  0.3688  0.4113  0.4113

  free energy =  -0.143817784421E+04  energy without entropy=  -0.143815032292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3066(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0668
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.2439: real time    2.2442
       DOS:  cpu time    0.0019: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    2.3092: real time    2.3580

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4701433E-04  (-0.6440506E-04)
 number of electron     896.0000281 magnetization 
 augmentation part      199.5590595 magnetization 

  free energy =  -0.143817789122E+04  energy without entropy=  -0.143815035401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17525.59872-16807.21426-17200.19222  -128.44850  -473.74602  -122.94543
  Hartree  2266.94233  2843.35072  2586.40359  -126.60524  -417.59618  -130.07657
  E(xc)   -3988.40388 -3990.92686 -3988.00092    -1.60974    -1.37703    -0.11459
  Local    2953.82546  1662.53652  2306.04350   265.10857   897.96049   252.76595
  n-local -2665.60855 -2665.60855 -2665.60855     0.00000     0.00000     0.00000
  augment  1410.16728  1410.16728  1410.16728     0.00000     0.00000     0.00000
  Kinetic 10489.55694 10495.93000 10483.23783    -4.26049    -3.57589     5.78517
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.75062   -27.39662   -43.58098     4.18459     1.66537     5.41453
  in kB     -24.68539   -19.46142   -30.95810     2.97256     1.18301     3.84626
  external pressure =      -25.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.34 kB
  Total+kin.    -6.781      -0.697     -11.534       1.436       0.753       2.517


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17789122 eV

  energy  without entropy=    -1438.15035401  energy(sigma->0) =    -1438.16871215
 
 d Force = 0.9858242E-01[-0.342E-01, 0.231E+00]  d Energy = 0.9846532E-01 0.117E-03
 d Force =-0.3971082E+01[-0.591E+01,-0.203E+01]  d Ewald  =-0.3970607E+01-0.476E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.177891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.779204 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5232: real time    0.6012
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4638.38       4577.20

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4930: real time   15.9410


--------------------------------------- Iteration   3067(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.1185
    SETDIJ:  cpu time    0.0239: real time    0.0252
     EDDAV:  cpu time    3.7148: real time    3.7152
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8598: real time    3.9256

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8491340E-01  (-0.6354176E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5614415 magnetization 

  free energy =  -0.143826275760E+04  energy without entropy=  -0.143823527657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3067(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1097
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6111: real time    3.6115
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7449: real time    3.8182

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8791224E-02  (-0.9382676E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5600019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.0586  2.0586  1.6780  1.6289  1.6289  1.3506  1.3506  1.3010  1.3010  1.1289
  1.1289  0.8334  0.8334  0.8033  0.6364  0.6364  0.6802  0.6802  0.6390  0.4975
  0.4975  0.5189  0.5189  0.2151  0.3827  0.3827  0.3572  0.3572  0.4291  0.4291
  0.3000  0.3742  0.3742  0.4352  0.4005  0.4005  0.3894  0.3614

  free energy =  -0.143827154882E+04  energy without entropy=  -0.143824398534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3067(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0637
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.3395: real time    3.3399
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4785: real time    3.5000

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4005434E-03  (-0.5313456E-03)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5616101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.0584  2.0584  1.6486  1.6486  1.6361  1.3549  1.3549  1.3264  1.3264  1.1481
  1.1481  0.7770  0.7770  0.8252  0.8252  0.7868  0.6769  0.6769  0.6388  0.4933
  0.4933  0.5345  0.5345  0.2108  0.3221  0.3221  0.3853  0.3853  0.4249  0.4249
  0.3005  0.4297  0.4297  0.4058  0.4058  0.3975  0.3975  0.3732  0.3648

  free energy =  -0.143827194937E+04  energy without entropy=  -0.143824450115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3067(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0914
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.2752: real time    2.2755
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3556: real time    2.3942

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4062465E-04  (-0.6192702E-04)
 number of electron     896.0000241 magnetization 
 augmentation part      199.5616101 magnetization 

  free energy =  -0.143827198999E+04  energy without entropy=  -0.143824450068E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5610: real time    0.5611
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17525.67910-16805.87364-17197.21826  -140.33629  -477.34125  -115.49165
  Hartree  2271.36512  2844.36921  2585.80668  -136.18182  -417.02428  -121.98000
  E(xc)   -3988.20258 -3990.95033 -3988.07630    -1.66121    -1.28735    -0.01336
  Local    2948.87650  1660.60718  2304.53601   287.08452   900.55879   236.85694
  n-local -2665.92499 -2665.92499 -2665.92499     0.00000     0.00000     0.00000
  augment  1410.07006  1410.07006  1410.07006     0.00000     0.00000     0.00000
  Kinetic 10489.92517 10496.52083 10482.38659    -4.35763    -3.84310     6.51128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.20128   -26.81314   -44.05168     4.54757     1.06280     5.88320
  in kB     -25.00552   -19.04693   -31.29247     3.23040     0.75497     4.17918
  external pressure =      -25.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.42 kB
  Total+kin.    -7.264      -0.193     -11.799       1.589       0.371       2.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.27198999 eV

  energy  without entropy=    -1438.24450068  energy(sigma->0) =    -1438.26282689
 
 d Force = 0.9424745E-01[-0.387E-01, 0.227E+00]  d Energy = 0.9409877E-01 0.149E-03
 d Force =-0.4234870E+01[-0.616E+01,-0.231E+01]  d Ewald  =-0.4234515E+01-0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.271990  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.873303 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5369: real time    0.6118
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4638.94       4572.56

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4004: real time   15.7926


--------------------------------------- Iteration   3068(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0863
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7291: real time    3.7294
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0627
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8588: real time    3.9095

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8023552E-01  (-0.6213067E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.5644634 magnetization 

  free energy =  -0.143835218488E+04  energy without entropy=  -0.143832556405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3068(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0707
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6024: real time    3.6028
       DOS:  cpu time    0.0020: real time    0.0071
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7334: real time    3.7715

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9581859E-02  (-0.1015106E-01)
 number of electron     896.0000330 magnetization 
 augmentation part      199.5624644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.0472  2.0472  1.6163  1.6163  1.4500  1.4500  1.1689  1.1689  1.1711  1.1711
  0.9372  0.9372  0.7300  0.7300  0.7703  0.5542  0.5542  0.5387  0.5387  0.5512
  0.2321  0.3272  0.3272  0.4238  0.4238  0.4582  0.4582  0.3653  0.3653  0.3018
  0.3242  0.4110  0.4110  0.3773  0.3773  0.4238

  free energy =  -0.143836176674E+04  energy without entropy=  -0.143833507465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3068(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0822
    SETDIJ:  cpu time    0.0245: real time    0.0248
     EDDAV:  cpu time    3.4320: real time    3.4324
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5764: real time    3.6107

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4718327E-03  (-0.5496306E-03)
 number of electron     896.0000330 magnetization 
 augmentation part      199.5634797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.0537  2.0537  1.6747  1.6747  1.3740  1.3740  1.1422  1.1422  1.1617  1.1617
  0.9616  0.9616  0.8630  0.7867  0.7867  0.5490  0.5490  0.6348  0.5479  0.5479
  0.2310  0.4281  0.4281  0.3764  0.3764  0.4602  0.4602  0.3222  0.3222  0.3054
  0.3522  0.3522  0.4137  0.4137  0.4419  0.4036  0.3621

  free energy =  -0.143836223858E+04  energy without entropy=  -0.143833562653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3068(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1066: real time    0.1345
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2591: real time    2.2594
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3929: real time    2.4214

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4583858E-04  (-0.5747625E-04)
 number of electron     896.0000330 magnetization 
 augmentation part      199.5634797 magnetization 

  free energy =  -0.143836228441E+04  energy without entropy=  -0.143833569782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0641: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17523.84877-16805.80897-17194.70095  -151.70089  -480.51967  -107.78907
  Hartree  2277.33858  2844.12739  2584.57274  -145.35221  -415.93986  -113.64151
  E(xc)   -3987.99298 -3990.95301 -3988.14833    -1.70089    -1.17464     0.09451
  Local    2940.46630  1661.24447  2304.07752   308.04930   902.20183   220.40813
  n-local -2666.19558 -2666.19558 -2666.19558     0.00000     0.00000     0.00000
  augment  1409.98799  1409.98799  1409.98799     0.00000     0.00000     0.00000
  Kinetic 10490.19293 10496.98500 10481.65572    -4.42172    -4.09529     7.23456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.68301   -26.24418   -44.38237     4.87358     0.47237     6.30663
  in kB     -25.34772   -18.64277   -31.52738     3.46199     0.33555     4.47997
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.48 kB
  Total+kin.    -7.753       0.296     -11.974       1.735       0.023       2.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.36228441 eV

  energy  without entropy=    -1438.33569782  energy(sigma->0) =    -1438.35342222
 
 d Force = 0.9051745E-01[-0.424E-01, 0.223E+00]  d Energy = 0.9029442E-01 0.223E-03
 d Force =-0.4412561E+01[-0.632E+01,-0.251E+01]  d Ewald  =-0.4412319E+01-0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.2102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.362284  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.963597 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5270: real time    0.6541
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4637.53       4572.28

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5120: real time   16.0273


--------------------------------------- Iteration   3069(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0782
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.7441: real time    3.7444
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0629
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8760: real time    3.9157

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7914671E-01  (-0.5761116E-02)
 number of electron     896.0000439 magnetization 
 augmentation part      199.5653467 magnetization 

  free energy =  -0.143844138529E+04  energy without entropy=  -0.143841576936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3069(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.0810
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6157: real time    3.6164
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7682: real time    3.7937

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8716372E-02  (-0.9280047E-02)
 number of electron     896.0000439 magnetization 
 augmentation part      199.5646304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.0823  2.0948  1.7203  1.7203  1.4385  1.2815  1.2815  1.2662  1.1292  1.1292
  1.0007  1.0007  0.8989  0.8989  0.7350  0.7350  0.7533  0.5525  0.5525  0.4961
  0.4961  0.2271  0.3095  0.3095  0.4109  0.4109  0.4703  0.4703  0.5024  0.2971
  0.3564  0.3564  0.3499  0.4073  0.4073  0.3705  0.4161  0.4161  0.4248

  free energy =  -0.143845010166E+04  energy without entropy=  -0.143842433410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3069(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4472: real time    3.4476
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0630
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5815: real time    3.6125

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3925896E-03  (-0.4918536E-03)
 number of electron     896.0000439 magnetization 
 augmentation part      199.5649451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.0559  1.9351  1.8063  1.8063  1.1521  1.1521  1.0995  1.0995  1.0739  1.0739
  0.9316  0.9316  0.7294  0.7294  0.5783  0.5783  0.6548  0.5445  0.5445  0.4508
  0.4508  0.2696  0.3108  0.3108  0.3877  0.3877  0.4863  0.4863  0.3199  0.3774
  0.3774  0.3731  0.3731  0.4020  0.4490

  free energy =  -0.143845049425E+04  energy without entropy=  -0.143842486696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3069(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1055
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2044: real time    2.2047
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3141: real time    2.3405

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2966766E-04  (-0.5378338E-04)
 number of electron     896.0000439 magnetization 
 augmentation part      199.5649451 magnetization 

  free energy =  -0.143845052392E+04  energy without entropy=  -0.143842491289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5649: real time    0.5653
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0420
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17520.02952-16807.19780-17192.63626  -162.40801  -483.20256   -99.72101
  Hartree  2284.63886  2843.21407  2583.18484  -154.09459  -414.21522  -105.12507
  E(xc)   -3987.77619 -3990.93775 -3988.21136    -1.72958    -1.03989     0.21020
  Local    2928.79285  1664.04103  2304.24266   327.86364   902.64461   203.37883
  n-local -2666.40456 -2666.40456 -2666.40456     0.00000     0.00000     0.00000
  augment  1409.91749  1409.91749  1409.91749     0.00000     0.00000     0.00000
  Kinetic 10490.33514 10497.26960 10481.04369    -4.43870    -4.31727     7.93216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.15741   -25.72940   -44.49498     5.19277    -0.13033     6.67511
  in kB     -25.68471   -18.27709   -31.60738     3.68873    -0.09258     4.74172
  external pressure =      -25.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.49 kB
  Total+kin.    -8.222       0.742     -12.005       1.898      -0.308       3.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.45052392 eV

  energy  without entropy=    -1438.42491289  energy(sigma->0) =    -1438.44198691
 
 d Force = 0.8844325E-01[-0.438E-01, 0.221E+00]  d Energy = 0.8823951E-01 0.204E-03
 d Force =-0.4495048E+01[-0.638E+01,-0.261E+01]  d Ewald  =-0.4494891E+01-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.450524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.051837 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5298: real time    0.6598
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4638.66       4572.56

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4896: real time   15.8300


--------------------------------------- Iteration   3070(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7664: real time    3.7668
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8963: real time    3.9360

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8007470E-01  (-0.5348589E-02)
 number of electron     896.0000478 magnetization 
 augmentation part      199.5665704 magnetization 

  free energy =  -0.143853056895E+04  energy without entropy=  -0.143850544348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3070(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0792
    SETDIJ:  cpu time    0.0242: real time    0.0255
     EDDAV:  cpu time    3.6131: real time    3.6135
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7466: real time    3.7904

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8702265E-02  (-0.9306625E-02)
 number of electron     896.0000478 magnetization 
 augmentation part      199.5656920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.0496  1.8975  1.8413  1.8413  1.2250  1.2250  1.1773  1.1773  1.0683  1.0683
  1.0764  1.0764  0.7631  0.7631  0.5163  0.5163  0.6490  0.6490  0.6521  0.5319
  0.5319  0.5291  0.5291  0.3906  0.3906  0.2679  0.3044  0.3044  0.4454  0.4454
  0.3651  0.3651  0.3787  0.3787  0.4007  0.3613  0.3385

  free energy =  -0.143853927122E+04  energy without entropy=  -0.143851429855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3070(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0837
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.3315: real time    3.3319
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4853: real time    3.5134

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3875852E-03  (-0.4992193E-03)
 number of electron     896.0000478 magnetization 
 augmentation part      199.5656308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.0535  1.8880  1.8516  1.8516  1.2724  1.2724  1.2164  1.2164  1.0564  1.0564
  1.0753  1.0753  0.7881  0.7881  0.7030  0.7030  0.5353  0.5353  0.6230  0.5318
  0.5318  0.4626  0.4626  0.5760  0.3947  0.3947  0.2688  0.3007  0.3007  0.3274
  0.3567  0.3567  0.4435  0.4290  0.4290  0.3794  0.3794  0.3849

  free energy =  -0.143853965880E+04  energy without entropy=  -0.143851448198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3070(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0655: real time    0.0904
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2432: real time    2.2435
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3363: real time    2.3607

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3285726E-04  (-0.5580697E-04)
 number of electron     896.0000478 magnetization 
 augmentation part      199.5656308 magnetization 

  free energy =  -0.143853969166E+04  energy without entropy=  -0.143851465354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17514.18416-16810.20299-17190.99649  -172.33402  -485.31150   -91.18044
  Hartree  2293.14431  2841.18586  2581.41294  -162.33823  -412.02757   -96.06642
  E(xc)   -3987.55880 -3990.91041 -3988.27278    -1.74964    -0.88042     0.34116
  Local    2913.84582  1669.47902  2305.10938   346.30332   902.04570   185.28802
  n-local -2666.54650 -2666.54650 -2666.54650     0.00000     0.00000     0.00000
  augment  1409.83598  1409.83598  1409.83598     0.00000     0.00000     0.00000
  Kinetic 10490.34734 10497.34298 10480.57216    -4.38594    -4.52325     8.54786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.74749   -25.44754   -44.51678     5.49549    -0.69703     6.93018
  in kB     -26.10388   -18.07687   -31.62286     3.90377    -0.49514     4.92291
  external pressure =      -25.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -6.57 kB
  Total+kin.    -8.754       1.017     -11.982       2.073      -0.588       3.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.53969166 eV

  energy  without entropy=    -1438.51465354  energy(sigma->0) =    -1438.53134562
 
 d Force = 0.8920634E-01[-0.419E-01, 0.220E+00]  d Energy = 0.8916774E-01 0.386E-04
 d Force =-0.4479592E+01[-0.634E+01,-0.261E+01]  d Ewald  =-0.4479486E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.539692  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.141004 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6288
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4638.38       4572.56

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4113: real time   15.7436


--------------------------------------- Iteration   3071(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0976
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7461: real time    3.7466
       DOS:  cpu time    0.0020: real time    0.0085
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    3.8779: real time    3.9424

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8410592E-01  (-0.6087290E-02)
 number of electron     896.0000414 magnetization 
 augmentation part      199.5653651 magnetization 

  free energy =  -0.143862376472E+04  energy without entropy=  -0.143859844761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3071(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0778
    SETDIJ:  cpu time    0.0246: real time    0.0251
     EDDAV:  cpu time    3.6188: real time    3.6192
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7614: real time    3.7940

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9025390E-02  (-0.9575537E-02)
 number of electron     896.0000414 magnetization 
 augmentation part      199.5659005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7643
  1.9058  1.9058  1.6800  1.6800  1.5284  1.2274  1.2274  1.1405  1.0388  1.0388
  0.9130  0.9130  0.6967  0.6967  0.6858  0.6111  0.6111  0.4743  0.4743  0.5573
  0.5573  0.3900  0.3900  0.3016  0.3016  0.3826  0.3826  0.2777  0.4172  0.4172
  0.3482  0.3741  0.3741  0.3904  0.4410

  free energy =  -0.143863279011E+04  energy without entropy=  -0.143860764543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3071(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0886
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4312: real time    3.4316
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5738: real time    3.6168

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4147177E-03  (-0.5291701E-03)
 number of electron     896.0000414 magnetization 
 augmentation part      199.5658714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  1.9168  1.9168  1.6701  1.6701  1.5745  1.2815  1.2815  1.1298  1.1298  1.0237
  0.9560  0.9560  0.7452  0.7452  0.7044  0.4848  0.4848  0.5862  0.5862  0.4053
  0.4053  0.2997  0.2997  0.2508  0.4774  0.4774  0.4077  0.4077  0.4735  0.3766
  0.3766  0.4345  0.4345  0.3468  0.3725  0.4021

  free energy =  -0.143863320483E+04  energy without entropy=  -0.143860808183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3071(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0700
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2203: real time    2.2206
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2941: real time    2.3183

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2600253E-04  (-0.5896140E-04)
 number of electron     896.0000414 magnetization 
 augmentation part      199.5658714 magnetization 

  free energy =  -0.143863323083E+04  energy without entropy=  -0.143860801798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17506.31598-16814.96649-17189.73366  -181.36927  -486.77053   -82.07322
  Hartree  2302.94276  2838.02494  2579.36111  -170.07072  -409.16443   -86.58173
  E(xc)   -3987.33221 -3990.86078 -3988.32776    -1.76329    -0.70351     0.48311
  Local    2895.59770  1677.74121  2306.53178   363.24185   900.05441   166.16086
  n-local -2666.61218 -2666.61218 -2666.61218     0.00000     0.00000     0.00000
  augment  1409.75678  1409.75678  1409.75678     0.00000     0.00000     0.00000
  Kinetic 10490.20384 10497.18084 10480.28988    -4.24757    -4.69478     9.06743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.39077   -25.36715   -44.36552     5.79101    -1.27884     7.05646
  in kB     -26.56084   -18.01977   -31.51541     4.11369    -0.90843     5.01261
  external pressure =      -25.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.67 kB
  Total+kin.    -9.307       1.145     -11.848       2.270      -0.853       3.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.63323083 eV

  energy  without entropy=    -1438.60801798  energy(sigma->0) =    -1438.62482655
 
 d Force = 0.9375785E-01[-0.358E-01, 0.223E+00]  d Energy = 0.9353917E-01 0.219E-03
 d Force =-0.4367590E+01[-0.621E+01,-0.252E+01]  d Ewald  =-0.4367482E+01-0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.633231  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.234543 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5308: real time    0.6005
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4638.52       4575.38

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4471: real time   15.7961


--------------------------------------- Iteration   3072(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1142
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7314: real time    3.7318
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8631: real time    3.9392

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9417009E-01  (-0.5235118E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.5665545 magnetization 

  free energy =  -0.143872737491E+04  energy without entropy=  -0.143870165232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3072(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0844
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6208: real time    3.6213
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7573: real time    3.8030

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7399421E-02  (-0.7991984E-02)
 number of electron     896.0000302 magnetization 
 augmentation part      199.5651469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  1.9155  1.9155  1.7790  1.7790  1.3914  1.3914  1.2597  1.2597  1.0723  1.0723
  0.9546  0.9546  0.7886  0.7886  0.5684  0.5684  0.6558  0.6558  0.4967  0.4967
  0.6252  0.2985  0.2985  0.3977  0.3977  0.2544  0.5507  0.3976  0.3976  0.4954
  0.3100  0.3712  0.3712  0.3632  0.4138  0.4138  0.4122  0.4122

  free energy =  -0.143873477433E+04  energy without entropy=  -0.143870897123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3072(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0733
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.3182: real time    3.3185
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4520: real time    3.4907

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3338427E-03  (-0.4385020E-03)
 number of electron     896.0000302 magnetization 
 augmentation part      199.5656636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  1.9288  1.9288  1.8086  1.8086  1.3799  1.3799  1.3680  1.3680  0.9680  0.9680
  0.9817  0.9817  0.7986  0.7986  0.6214  0.6214  0.6581  0.6581  0.5301  0.5301
  0.6170  0.5914  0.2795  0.2795  0.4076  0.4076  0.2720  0.3780  0.3780  0.3210
  0.4390  0.4390  0.4441  0.3650  0.3650  0.4085  0.4085  0.3792  0.3792

  free energy =  -0.143873510818E+04  energy without entropy=  -0.143870943037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3072(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0729
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1105: real time    2.1108
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1831: real time    2.2117

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2908708E-04  (-0.4387314E-04)
 number of electron     896.0000302 magnetization 
 augmentation part      199.5656636 magnetization 

  free energy =  -0.143873513726E+04  energy without entropy=  -0.143870947386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5601: real time    0.5602
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0422
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17496.46815-16821.60259-17188.77986  -189.42050  -487.50562   -72.32173
  Hartree  2313.64343  2833.72547  2577.06865  -177.18871  -405.58771   -76.73997
  E(xc)   -3987.09546 -3990.78359 -3988.36676    -1.76942    -0.51115     0.64014
  Local    2874.48204  1688.93136  2308.39904   378.49248   896.56403   146.04400
  n-local -2666.63920 -2666.63920 -2666.63920     0.00000     0.00000     0.00000
  augment  1409.69360  1409.69360  1409.69360     0.00000     0.00000     0.00000
  Kinetic 10489.93549 10496.80113 10480.20909    -4.03063    -4.82823     9.44781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.07973   -25.50529   -44.04692     6.08323    -1.86870     7.07026
  in kB     -27.05025   -18.11790   -31.28909     4.32127    -1.32745     5.02241
  external pressure =      -25.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.79 kB
  Total+kin.    -9.873       1.113     -11.607       2.492      -1.099       3.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.73513726 eV

  energy  without entropy=    -1438.70947386  energy(sigma->0) =    -1438.72658280
 
 d Force = 0.1023682E+00[-0.256E-01, 0.230E+00]  d Energy = 0.1019064E+00 0.462E-03
 d Force =-0.4165645E+01[-0.599E+01,-0.234E+01]  d Ewald  =-0.4165507E+01-0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1724


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.735137  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.336450 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5299: real time    0.5943
    FEWALD:  cpu time    0.0080: real time    0.0088

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4641.05       4574.53

    ORTHCH:  cpu time    0.2564: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2112: real time   15.6600


--------------------------------------- Iteration   3073(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0700
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6733: real time    3.6737
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8036: real time    3.8358

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1069222E+00  (-0.4324429E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.5654373 magnetization 

  free energy =  -0.143884203033E+04  energy without entropy=  -0.143881612045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3073(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0791
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6299: real time    3.6303
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.8057

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6513341E-02  (-0.7088409E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.5629425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7493
  2.0823  1.7600  1.7600  1.6794  1.3838  1.3838  1.0973  1.0973  0.8929  0.8929
  0.9168  0.9168  0.8543  0.8543  0.7058  0.5084  0.5084  0.5943  0.5943  0.4167
  0.4167  0.2581  0.2581  0.4450  0.4450  0.4638  0.4638  0.3841  0.3841  0.3383
  0.3383  0.3215  0.4084  0.4084  0.3706  0.3706

  free energy =  -0.143884854367E+04  energy without entropy=  -0.143882282074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3073(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0793
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3657: real time    3.3667
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4964: real time    3.5431

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2731504E-03  (-0.3784482E-03)
 number of electron     896.0000217 magnetization 
 augmentation part      199.5636623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7504
  1.9643  1.9643  1.7609  1.7609  1.3505  1.3505  1.0820  1.0820  0.9189  0.9189
  0.9355  0.9355  0.8197  0.8197  0.8066  0.5574  0.5574  0.5055  0.5055  0.5949
  0.5949  0.3997  0.3997  0.2384  0.2384  0.4316  0.4316  0.3821  0.3821  0.3474
  0.3474  0.3262  0.4197  0.4197  0.3861  0.3861  0.4416

  free energy =  -0.143884881682E+04  energy without entropy=  -0.143882307934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3073(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0850
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.0783: real time    2.0787
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1566: real time    2.1916

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2480786E-04  (-0.3802653E-04)
 number of electron     896.0000217 magnetization 
 augmentation part      199.5636623 magnetization 

  free energy =  -0.143884884163E+04  energy without entropy=  -0.143882306199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17484.72423-16830.19051-17188.05065  -196.41290  -487.44685   -61.86924
  Hartree  2325.68148  2828.17607  2574.76679  -183.54970  -401.54380   -66.42798
  E(xc)   -3986.84755 -3990.67566 -3988.38500    -1.77255    -0.30594     0.81218
  Local    2850.23553  1703.30635  2310.44849   391.84399   891.80101   124.75318
  n-local -2666.59575 -2666.59575 -2666.59575     0.00000     0.00000     0.00000
  augment  1409.65248  1409.65248  1409.65248     0.00000     0.00000     0.00000
  Kinetic 10489.52366 10496.17027 10480.29391    -3.71920    -4.92561     9.67614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.70587   -25.78824   -43.50121     6.38965    -2.42119     6.94428
  in kB     -27.49503   -18.31889   -30.90144     4.53894    -1.71991     4.93292
  external pressure =      -25.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -6.87 kB
  Total+kin.   -10.376       0.976     -11.217       2.751      -1.295       3.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.84884163 eV

  energy  without entropy=    -1438.82306199  energy(sigma->0) =    -1438.84024842
 
 d Force = 0.1142569E+00[-0.125E-01, 0.241E+00]  d Energy = 0.1137044E+00 0.553E-03
 d Force =-0.3885268E+01[-0.569E+01,-0.208E+01]  d Ewald  =-0.3885065E+01-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1601


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.848842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.450154 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5186: real time    0.5954
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4638.09       4573.69

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.1970: real time   15.5949


--------------------------------------- Iteration   3074(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0848
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6974: real time    3.6979
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8249: real time    3.8745

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1213312E+00  (-0.4309249E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.5625926 magnetization 

  free energy =  -0.143897014802E+04  energy without entropy=  -0.143894534759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3074(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0916
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6536: real time    3.6540
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8431

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6679023E-02  (-0.7272256E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.5600826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7569
  2.0115  2.0115  1.8101  1.8101  1.3005  1.3005  1.1879  0.9471  0.9471  1.0343
  1.0343  0.9196  0.9196  0.8657  0.8657  0.7054  0.6760  0.6760  0.5075  0.5075
  0.5672  0.4109  0.4109  0.2420  0.2420  0.4841  0.4841  0.4285  0.4285  0.3848
  0.3848  0.4489  0.3437  0.3437  0.3905  0.3905  0.3419  0.3830  0.3724

  free energy =  -0.143897682704E+04  energy without entropy=  -0.143895199836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3074(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0693
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3482: real time    3.3486
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4898: real time    3.5149

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2981976E-03  (-0.3873868E-03)
 number of electron     896.0000195 magnetization 
 augmentation part      199.5605815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  2.0059  1.9607  1.7828  1.7828  1.2428  1.2428  1.0439  1.0439  0.8966  0.8966
  0.9350  0.9350  0.6414  0.6414  0.7458  0.7458  0.5776  0.5776  0.5267  0.5267
  0.4030  0.4030  0.2954  0.2954  0.2870  0.3943  0.3943  0.4377  0.4377  0.4440
  0.3167  0.3990  0.3990  0.3676  0.3676

  free energy =  -0.143897712524E+04  energy without entropy=  -0.143895237818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3074(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1796: real time    2.1799
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2497: real time    2.2785

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1756326E-04  (-0.4616354E-04)
 number of electron     896.0000195 magnetization 
 augmentation part      199.5605815 magnetization 

  free energy =  -0.143897714280E+04  energy without entropy=  -0.143895243907E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0637: real time    0.0637
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0019
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17471.20558-16840.77029-17187.44891  -202.29029  -486.52963   -50.68350
  Hartree  2338.57511  2821.07411  2572.24445  -189.02662  -396.73126   -55.89087
  E(xc)   -3986.59051 -3990.53742 -3988.38819    -1.76838    -0.09367     0.99445
  Local    2823.31175  1721.08233  2312.64583   403.12335   885.36235   102.52912
  n-local -2666.51950 -2666.51950 -2666.51950     0.00000     0.00000     0.00000
  augment  1409.61825  1409.61825  1409.61825     0.00000     0.00000     0.00000
  Kinetic 10488.99555 10495.30897 10480.54752    -3.34760    -4.98513     9.77650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.44641   -26.37503   -42.93202     6.69047    -2.97733     6.72569
  in kB     -28.02108   -18.73572   -30.49711     4.75263    -2.11497     4.77765
  external pressure =      -25.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.05 kB
  Total+kin.   -10.942       0.620     -10.824       3.033      -1.474       3.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.97714280 eV

  energy  without entropy=    -1438.95243907  energy(sigma->0) =    -1438.96890822
 
 d Force = 0.1285120E+00[ 0.273E-02, 0.254E+00]  d Energy = 0.1283012E+00 0.211E-03
 d Force =-0.3540804E+01[-0.533E+01,-0.175E+01]  d Ewald  =-0.3540504E+01-0.300E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1687


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0203

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.977143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.578455 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5280: real time    0.7493
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4635.56       4575.23

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3247: real time   15.8980


--------------------------------------- Iteration   3075(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1240
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.6961: real time    3.6965
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8230: real time    3.9119

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1364593E+00  (-0.4606734E-02)
 number of electron     896.0000286 magnetization 
 augmentation part      199.5581588 magnetization 

  free energy =  -0.143911358458E+04  energy without entropy=  -0.143909154079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3075(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0759
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6444: real time    3.6449
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0605: real time    0.0605
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7857: real time    3.8165

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7566533E-02  (-0.8247557E-02)
 number of electron     896.0000286 magnetization 
 augmentation part      199.5577375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.0450  1.9458  1.7680  1.7680  1.2150  1.2150  1.2390  1.2390  0.9441  0.9441
  0.9185  0.9185  0.8026  0.8026  0.7435  0.7435  0.5736  0.5736  0.5956  0.5956
  0.4241  0.4241  0.4894  0.4894  0.4457  0.4457  0.2680  0.3921  0.3921  0.2971
  0.2971  0.4072  0.4072  0.3386  0.3386  0.3606  0.3606

  free energy =  -0.143912115112E+04  energy without entropy=  -0.143909927111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3075(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0676
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4079: real time    3.4083
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5400: real time    3.5721

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3173862E-03  (-0.4664485E-03)
 number of electron     896.0000286 magnetization 
 augmentation part      199.5568151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.0785  1.9472  1.7346  1.7346  1.3318  1.3318  1.2682  1.2682  1.0283  1.0283
  0.9464  0.9464  0.7987  0.7987  0.7541  0.7541  0.5791  0.5791  0.5921  0.5921
  0.5060  0.5060  0.4285  0.4285  0.4940  0.2906  0.2906  0.2829  0.4321  0.4321
  0.3812  0.3812  0.3363  0.3363  0.4065  0.4065  0.3637  0.3637

  free energy =  -0.143912146850E+04  energy without entropy=  -0.143909963795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3075(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0780
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2183: real time    2.2242
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2826: real time    2.3298

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1748279E-04  (-0.5852837E-04)
 number of electron     896.0000286 magnetization 
 augmentation part      199.5568151 magnetization 

  free energy =  -0.143912148599E+04  energy without entropy=  -0.143909966112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17456.06565-16853.33936-17186.87182  -207.01696  -484.69552   -38.75747
  Hartree  2352.19252  2813.27672  2570.10518  -193.77447  -391.57552   -44.66078
  E(xc)   -3986.31908 -3990.37381 -3988.36653    -1.76021     0.12365     1.18798
  Local    2794.19707  1741.44192  2314.42248   412.45896   877.69351    78.84977
  n-local -2666.40926 -2666.40926 -2666.40926     0.00000     0.00000     0.00000
  augment  1409.59466  1409.59466  1409.59466     0.00000     0.00000     0.00000
  Kinetic 10488.29397 10494.23259 10480.89095    -2.91936    -5.03186     9.75163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.14725   -27.20802   -42.26582     6.98797    -3.48574     6.37112
  in kB     -28.51892   -19.32744   -30.02387     4.96396    -2.47612     4.52578
  external pressure =      -25.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.25 kB
  Total+kin.   -11.462       0.087     -10.376       3.338      -1.602       3.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.12148599 eV

  energy  without entropy=    -1439.09966112  energy(sigma->0) =    -1439.11421103
 
 d Force = 0.1443358E+00[ 0.195E-01, 0.269E+00]  d Energy = 0.1443432E+00-0.742E-05
 d Force =-0.3148603E+01[-0.493E+01,-0.137E+01]  d Ewald  =-0.3148169E+01-0.435E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.121486  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.722799 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5225: real time    0.6225
    FEWALD:  cpu time    0.0086: real time    1.8835

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4637.81       4578.05

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3824: real time   17.6770


--------------------------------------- Iteration   3076(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1184
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7212: real time    3.7215
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8493: real time    3.9295

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1517424E+00  (-0.5415049E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5555248 magnetization 

  free energy =  -0.143927321095E+04  energy without entropy=  -0.143925637814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3076(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0999
    SETDIJ:  cpu time    0.0263: real time    0.0275
     EDDAV:  cpu time    3.6780: real time    3.6791
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8760

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8352999E-02  (-0.8929863E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5511930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.2420  1.9910  1.7463  1.7463  1.6212  1.1957  1.1957  1.0580  1.0580  1.0219
  1.0219  0.7327  0.7327  0.7154  0.7154  0.6292  0.6292  0.5421  0.5421  0.5798
  0.3899  0.3899  0.2416  0.5360  0.4063  0.4063  0.3485  0.3485  0.3168  0.3329
  0.3329  0.3661  0.4424  0.4424  0.4192

  free energy =  -0.143928156395E+04  energy without entropy=  -0.143926496154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3076(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0727
    SETDIJ:  cpu time    0.0255: real time    0.0306
     EDDAV:  cpu time    3.3710: real time    3.3713
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5112: real time    3.5430

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3412632E-03  (-0.5015967E-03)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5518359 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1347  2.1347  1.7529  1.7529  1.5921  1.2549  1.2549  1.1276  1.1276  1.0529
  1.0529  0.7372  0.7372  0.6324  0.6324  0.6839  0.6839  0.5611  0.5611  0.6026
  0.5067  0.5067  0.3915  0.3915  0.2516  0.3798  0.3798  0.2951  0.3431  0.3431
  0.4059  0.4059  0.3651  0.3651  0.4256  0.4256

  free energy =  -0.143928190521E+04  energy without entropy=  -0.143926522107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3076(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0743
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2572: real time    2.2574
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3343: real time    2.3600

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.8823379E-05  (-0.6156951E-04)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5518359 magnetization 

  free energy =  -0.143928191403E+04  energy without entropy=  -0.143926514950E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0639
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17439.48932-16867.84498-17186.21167  -210.58071  -481.89416   -26.11004
  Hartree  2366.30468  2803.98990  2568.14925  -197.83391  -385.79535   -33.11272
  E(xc)   -3986.04952 -3990.19039 -3988.32531    -1.74467     0.33932     1.39143
  Local    2763.17013  1765.04166  2315.75115   419.89497   868.43370    54.10411
  n-local -2666.22585 -2666.22585 -2666.22585     0.00000     0.00000     0.00000
  augment  1409.56267  1409.56267  1409.56267     0.00000     0.00000     0.00000
  Kinetic 10487.47653 10492.97075 10481.29848    -2.46933    -5.04508     9.62709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.88216   -28.32771   -41.63276     7.26636    -3.96157     5.89988
  in kB     -29.04098   -20.12282   -29.57417     5.16172    -2.81413     4.19102
  external pressure =      -26.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.54 kB
  Total+kin.   -11.990      -0.652      -9.966       3.652      -1.693       3.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.28191403 eV

  energy  without entropy=    -1439.26514950  energy(sigma->0) =    -1439.27632586
 
 d Force = 0.1606013E+00[ 0.362E-01, 0.285E+00]  d Energy = 0.1604280E+00 0.173E-03
 d Force =-0.2731330E+01[-0.450E+01,-0.958E+00]  d Ewald  =-0.2730763E+01-0.566E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.281914  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.883227 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5306: real time    0.5990
    FEWALD:  cpu time    0.0083: real time    0.0086

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4638.80       4581.00

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4615: real time   15.8874


--------------------------------------- Iteration   3077(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0852
    SETDIJ:  cpu time    0.0264: real time    0.0269
     EDDAV:  cpu time    3.8006: real time    3.8009
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9309: real time    3.9774

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1667638E+00  (-0.4843763E-02)
 number of electron     896.0000475 magnetization 
 augmentation part      199.5482735 magnetization 

  free energy =  -0.143944866905E+04  energy without entropy=  -0.143943849998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3077(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0736
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6868: real time    3.6871
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8579

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7636572E-02  (-0.8218931E-02)
 number of electron     896.0000475 magnetization 
 augmentation part      199.5442620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1488  2.1488  1.7586  1.7586  1.5764  1.4993  1.2439  1.2439  1.0778  1.0778
  1.0357  0.6978  0.6978  0.7745  0.7745  0.6702  0.6702  0.6854  0.6854  0.5117
  0.5117  0.2409  0.3943  0.3943  0.4841  0.4841  0.5247  0.2869  0.2869  0.3432
  0.3432  0.3493  0.3686  0.3686  0.4095  0.4095  0.4337  0.4337

  free energy =  -0.143945630563E+04  energy without entropy=  -0.143944626159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3077(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1013
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3725: real time    3.3728
       DOS:  cpu time    0.0018: real time    0.0039
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5035: real time    3.5697

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2948707E-03  (-0.4753383E-03)
 number of electron     896.0000475 magnetization 
 augmentation part      199.5456295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1555  2.1555  1.7640  1.7640  1.6287  1.6287  1.2100  1.2100  1.0740  1.0740
  0.7745  0.7745  0.8866  0.8866  0.7099  0.7099  0.7500  0.5434  0.5434  0.2294
  0.5870  0.5870  0.5754  0.5320  0.5320  0.4104  0.4104  0.3737  0.3737  0.3079
  0.3079  0.3386  0.3386  0.3591  0.3591  0.4138  0.4138  0.4249  0.4249

  free energy =  -0.143945660050E+04  energy without entropy=  -0.143944654867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3077(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0628: real time    0.0997
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1926: real time    2.1941
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2823: real time    2.3215

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3211592E-04  (-0.5344741E-04)
 number of electron     896.0000475 magnetization 
 augmentation part      199.5456295 magnetization 

  free energy =  -0.143945663261E+04  energy without entropy=  -0.143944664973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5607: real time    0.5608
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17421.68659-16884.18640-17185.36390  -212.99177  -478.08688   -12.78739
  Hartree  2380.87053  2793.47485  2566.36177  -201.13935  -379.42248   -21.28748
  E(xc)   -3985.77022 -3989.98021 -3988.26036    -1.72020     0.54569     1.59450
  Local    2730.51422  1791.54557  2316.55113   425.43982   857.55662    28.42921
  n-local -2666.01271 -2666.01271 -2666.01271     0.00000     0.00000     0.00000
  augment  1409.54030  1409.54030  1409.54030     0.00000     0.00000     0.00000
  Kinetic 10486.56504 10491.62503 10481.79933    -2.02628    -5.01571     9.47452
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.61090   -29.62504   -41.01592     7.56222    -4.42276     5.42336
  in kB     -29.55864   -21.04439   -29.13599     5.37188    -3.14174     3.85253
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.87 kB
  Total+kin.   -12.497      -1.519      -9.582       3.999      -1.765       3.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.45663261 eV

  energy  without entropy=    -1439.44664973  energy(sigma->0) =    -1439.45330499
 
 d Force = 0.1751667E+00[ 0.500E-01, 0.300E+00]  d Energy = 0.1747186E+00 0.448E-03
 d Force =-0.2310184E+01[-0.408E+01,-0.538E+00]  d Ewald  =-0.2309455E+01-0.729E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1484


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.456633  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.057945 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5400: real time    0.6594
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4640.20       4584.52

    ORTHCH:  cpu time    0.2520: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4920: real time   15.9657


--------------------------------------- Iteration   3078(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0796
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6939: real time    3.6943
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0025: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    3.8267: real time    3.8773

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1777409E+00  (-0.5087415E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5410902 magnetization 

  free energy =  -0.143963434139E+04  energy without entropy=  -0.143963165158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3078(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1388
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6335: real time    3.6339
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0609
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7646: real time    3.8606

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7665865E-02  (-0.8245328E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5384229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1076  2.1076  1.8379  1.6519  1.5442  1.5442  1.0810  1.0810  0.9782  0.9782
  0.8077  0.8077  0.7692  0.7692  0.7549  0.7549  0.5576  0.5576  0.2119  0.5686
  0.4982  0.4982  0.3842  0.3842  0.2912  0.2912  0.4047  0.4047  0.3667  0.3667
  0.3212  0.3636  0.3636  0.4401  0.4401  0.4356

  free energy =  -0.143964200726E+04  energy without entropy=  -0.143963943489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3078(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0932
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.3358: real time    3.3362
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0609: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4905: real time    3.5263

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3022136E-03  (-0.4589682E-03)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5388918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.1675  2.1675  1.7818  1.7818  1.5510  1.5510  0.9987  0.9987  1.0811  1.0811
  0.8145  0.8145  0.7776  0.7776  0.7408  0.7408  0.5703  0.5703  0.2031  0.6035
  0.3795  0.3795  0.4171  0.4171  0.5289  0.5289  0.2592  0.3160  0.3160  0.3221
  0.3782  0.3782  0.3658  0.3658  0.4312  0.4417  0.4417

  free energy =  -0.143964230947E+04  energy without entropy=  -0.143963976303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3078(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0812
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2018: real time    2.2020
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2805: real time    2.3139

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3295338E-04  (-0.4964707E-04)
 number of electron     896.0000451 magnetization 
 augmentation part      199.5388918 magnetization 

  free energy =  -0.143964234243E+04  energy without entropy=  -0.143963977704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0570
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5647: real time    0.5648
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17402.88725-16902.21414-17184.23068  -214.28079  -473.24535     1.13643
  Hartree  2396.00660  2782.02489  2564.86214  -203.59227  -372.55027    -9.32752
  E(xc)   -3985.48297 -3989.74506 -3988.16704    -1.69228     0.73943     1.80138
  Local    2696.43844  1820.62762  2316.76325   428.98200   845.21635     2.02381
  n-local -2665.77272 -2665.77272 -2665.77272     0.00000     0.00000     0.00000
  augment  1409.54128  1409.54128  1409.54128     0.00000     0.00000     0.00000
  Kinetic 10485.54546 10490.17276 10482.29413    -1.57183    -4.95990     9.28446
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.24262   -30.99685   -40.34111     7.84483    -4.79974     4.91856
  in kB     -30.00739   -22.01887   -28.65664     5.57264    -3.40953     3.49394
  external pressure =      -26.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.18 kB
  Total+kin.   -12.921      -2.441      -9.172       4.352      -1.773       2.896


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.64234243 eV

  energy  without entropy=    -1439.63977704  energy(sigma->0) =    -1439.64148730
 
 d Force = 0.1860941E+00[ 0.599E-01, 0.312E+00]  d Energy = 0.1857098E+00 0.384E-03
 d Force =-0.1905559E+01[-0.368E+01,-0.130E+00]  d Ewald  =-0.1904701E+01-0.859E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1505


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.642342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.243655 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5776: real time    0.6460
    FEWALD:  cpu time    0.0096: real time    0.0097

 real space projection operators:
  total allocation   :      36881.44 KBytes
  max/ min on nodes  :       4642.03       4584.66

    ORTHCH:  cpu time    0.2922: real time    0.2922
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3964: real time   15.9382


--------------------------------------- Iteration   3079(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0873
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6942: real time    3.6959
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8260: real time    3.8752

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1839199E+00  (-0.5067392E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.5359275 magnetization 

  free energy =  -0.143982622935E+04  energy without entropy=  -0.143983053590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3079(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0706
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6386: real time    3.6393
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8062

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8376323E-02  (-0.8975321E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.5293690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.1077  2.1077  1.8492  1.8492  1.5614  1.5614  1.1007  1.1007  0.9757  0.9757
  0.8720  0.8720  0.8235  0.8235  0.7770  0.7770  0.6717  0.6717  0.5530  0.5530
  0.3913  0.3913  0.5449  0.2153  0.4387  0.4387  0.2811  0.2811  0.3415  0.3415
  0.4916  0.4189  0.4189  0.3232  0.3642  0.3642  0.4265  0.4191  0.4191

  free energy =  -0.143983460567E+04  energy without entropy=  -0.143983894406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3079(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0815
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4017: real time    3.4021
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5531: real time    3.5799

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3488202E-03  (-0.4562216E-03)
 number of electron     896.0000304 magnetization 
 augmentation part      199.5315156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1066  2.1066  1.8841  1.8841  1.3059  1.3059  0.8294  0.8294  1.0320  1.0320
  0.8174  0.8174  0.8727  0.8727  0.6144  0.6144  0.6575  0.6575  0.3610  0.3610
  0.4523  0.4523  0.2528  0.5362  0.5109  0.4332  0.4332  0.3136  0.3136  0.3412
  0.3412  0.3449  0.4044  0.4169  0.3801

  free energy =  -0.143983495449E+04  energy without entropy=  -0.143983932072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3079(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0703
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1492: real time    2.1495
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2143: real time    2.2473

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3641182E-04  (-0.4621229E-04)
 number of electron     896.0000304 magnetization 
 augmentation part      199.5315156 magnetization 

  free energy =  -0.143983499090E+04  energy without entropy=  -0.143983931845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.33752-16921.73377-17182.72665  -214.49892  -467.35465    15.56144
  Hartree  2411.27021  2769.56449  2563.70840  -205.30751  -365.31701     2.91682
  E(xc)   -3985.19494 -3989.48883 -3988.04812    -1.65874     0.91597     2.00422
  Local    2661.53523  1852.06491  2316.10315   430.72438   831.50859   -25.16287
  n-local -2665.51040 -2665.51040 -2665.51040     0.00000     0.00000     0.00000
  augment  1409.55468  1409.55468  1409.55468     0.00000     0.00000     0.00000
  Kinetic 10484.46202 10488.68594 10482.78554    -1.13892    -4.87792     9.10022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.85220   -32.49445   -39.76488     8.12029    -5.12502     4.41982
  in kB     -30.44041   -23.08270   -28.24731     5.76832    -3.64060     3.13966
  external pressure =      -27.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.54 kB
  Total+kin.   -13.316      -3.454      -8.845       4.713      -1.746       2.812


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.83499090 eV

  energy  without entropy=    -1439.83931845  energy(sigma->0) =    -1439.83643342
 
 d Force = 0.1927086E+00[ 0.654E-01, 0.320E+00]  d Energy = 0.1926485E+00 0.601E-04
 d Force =-0.1535554E+01[-0.332E+01, 0.248E+00]  d Ewald  =-0.1534549E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.834991  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.436303 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5373: real time    0.6228
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4639.92       4584.80

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3217: real time   15.6852


--------------------------------------- Iteration   3080(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0830
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6748: real time    3.6752
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8058: real time    3.8501

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1846853E+00  (-0.5929415E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.5263692 magnetization 

  free energy =  -0.144001963979E+04  energy without entropy=  -0.144002890253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3080(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0683
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6335: real time    3.6339
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7735: real time    3.7966

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9541473E-02  (-0.1014612E-01)
 number of electron     896.0000069 magnetization 
 augmentation part      199.5209204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1393  2.1393  1.8696  1.8696  1.3519  1.3519  1.1674  1.1674  0.8264  0.8264
  0.9068  0.9068  0.7982  0.7982  0.6844  0.6844  0.6964  0.6255  0.6255  0.3724
  0.3724  0.4753  0.4753  0.2402  0.4964  0.4964  0.4492  0.4492  0.3366  0.3366
  0.3219  0.3388  0.3388  0.3689  0.4051  0.4051  0.4128

  free energy =  -0.144002918127E+04  energy without entropy=  -0.144003851200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3080(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0686
    SETDIJ:  cpu time    0.0243: real time    0.0249
     EDDAV:  cpu time    3.3446: real time    3.3450
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4752: real time    3.5101

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4121807E-03  (-0.5170370E-03)
 number of electron     896.0000069 magnetization 
 augmentation part      199.5221859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1222  2.1222  1.8690  1.8690  1.4005  1.4005  1.1611  1.1611  0.9086  0.9086
  0.9461  0.9461  0.8224  0.8224  0.6550  0.6550  0.6962  0.6773  0.6773  0.3745
  0.3745  0.4646  0.4646  0.4744  0.4744  0.2444  0.5200  0.4408  0.4408  0.3024
  0.3380  0.3380  0.3422  0.3422  0.4010  0.4010  0.3696  0.4067

  free energy =  -0.144002959345E+04  energy without entropy=  -0.144003888540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3080(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1864: real time    2.1867
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2492: real time    2.2911

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4071188E-04  (-0.5574498E-04)
 number of electron     896.0000069 magnetization 
 augmentation part      199.5221859 magnetization 

  free energy =  -0.144002963416E+04  energy without entropy=  -0.144003897550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.6110: real time    0.6112
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.29233-16942.51186-17180.77907  -213.71414  -460.41776    30.36345
  Hartree  2426.43096  2756.44517  2563.44645  -206.35494  -357.74102    15.16281
  E(xc)   -3984.91566 -3989.22436 -3987.91419    -1.62217     1.07047     2.19440
  Local    2626.35706  1885.36970  2314.03466   430.77787   816.48242   -52.77433
  n-local -2665.22916 -2665.22916 -2665.22916     0.00000     0.00000     0.00000
  augment  1409.56003  1409.56003  1409.56003     0.00000     0.00000     0.00000
  Kinetic 10483.28919 10487.15539 10483.20415    -0.71545    -4.78815     8.94727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.43138   -34.06657   -39.30861     8.37118    -5.39404     3.89360
  in kB     -30.85184   -24.19946   -27.92319     5.94653    -3.83170     2.76585
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.94 kB
  Total+kin.   -13.679      -4.521      -8.616       5.066      -1.687       2.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.02963416 eV

  energy  without entropy=    -1440.03897550  energy(sigma->0) =    -1440.03274794
 
 d Force = 0.1946769E+00[ 0.663E-01, 0.323E+00]  d Energy = 0.1946433E+00 0.336E-04
 d Force =-0.1215801E+01[-0.301E+01, 0.579E+00]  d Ewald  =-0.1214700E+01-0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.029634  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.630947 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5424: real time    0.6285
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4637.39       4586.48

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3110: real time   15.6617


--------------------------------------- Iteration   3081(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0790
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7682: real time    3.7688
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8987: real time    3.9405

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1824875E+00  (-0.5648176E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5159566 magnetization 

  free energy =  -0.144021208093E+04  energy without entropy=  -0.144022347034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3081(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0804
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6342: real time    3.6347
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.8099

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9095101E-02  (-0.9681816E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5118059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1632  2.1632  1.8687  1.8687  1.3445  1.3445  1.1857  1.1857  0.8531  0.8531
  0.8477  0.8477  0.7494  0.7494  0.6787  0.6787  0.5177  0.5177  0.5398  0.5398
  0.4778  0.4778  0.3380  0.3380  0.3986  0.3986  0.2813  0.3451  0.3451  0.3190
  0.4579  0.4369  0.4191  0.3748  0.3748

  free energy =  -0.144022117603E+04  energy without entropy=  -0.144023283042E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3081(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0785
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4043: real time    3.4047
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5357: real time    3.5779

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3839245E-03  (-0.4853292E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5119901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.1560  2.1560  1.8750  1.8750  1.3473  1.3473  1.2077  1.2077  0.8859  0.8859
  0.8184  0.8184  0.7318  0.7318  0.6941  0.6941  0.5844  0.5844  0.4859  0.4859
  0.3061  0.3061  0.3919  0.3919  0.4625  0.4625  0.2975  0.3112  0.4159  0.4159
  0.4493  0.4493  0.4382  0.3704  0.3650  0.3650

  free energy =  -0.144022155995E+04  energy without entropy=  -0.144023302173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3081(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0787
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.1940: real time    2.1943
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2684: real time    2.3006

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3226553E-04  (-0.5123090E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.5119901 magnetization 

  free energy =  -0.144022159222E+04  energy without entropy=  -0.144023305715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5545: real time    0.5547
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.01117-16964.28135-17178.33277  -212.00892  -452.45431    45.39711
  Hartree  2441.73314  2742.28491  2563.29111  -206.70400  -349.88361    27.41402
  E(xc)   -3984.64563 -3988.95305 -3987.76763    -1.58389     1.19918     2.37285
  Local    2590.79240  1920.57037  2311.22563   429.18596   800.20893   -80.61710
  n-local -2664.90691 -2664.90691 -2664.90691     0.00000     0.00000     0.00000
  augment  1409.54780  1409.54780  1409.54780     0.00000     0.00000     0.00000
  Kinetic 10482.09833 10485.62869 10483.58252    -0.30174    -4.68857     8.82590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.02353   -35.74102   -38.99173     8.58742    -5.61838     3.39279
  in kB     -31.27247   -25.38893   -27.69809     6.10014    -3.99106     2.41009
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.40 kB
  Total+kin.   -14.040      -5.664      -8.498       5.400      -1.610       2.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.22159222 eV

  energy  without entropy=    -1440.23305715  energy(sigma->0) =    -1440.22541386
 
 d Force = 0.1920529E+00[ 0.627E-01, 0.321E+00]  d Energy = 0.1919581E+00 0.949E-04
 d Force =-0.9593751E+00[-0.277E+01, 0.850E+00]  d Ewald  =-0.9581843E+00-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.221592  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.822905 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5275: real time    0.6509
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4636.41       4583.11

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4208: real time   15.8325


--------------------------------------- Iteration   3082(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7064: real time    3.7067
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8377: real time    3.8721

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1744357E+00  (-0.5768480E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.5062585 magnetization 

  free energy =  -0.144039599566E+04  energy without entropy=  -0.144040664556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3082(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0717
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6029: real time    3.6032
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7424: real time    3.7702

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9245332E-02  (-0.9835147E-02)
 number of electron     895.9999666 magnetization 
 augmentation part      199.5031088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.1609  2.1609  1.8207  1.8207  1.6121  1.2647  1.2647  1.1668  0.9350  0.9350
  0.8930  0.8930  0.7957  0.7957  0.6428  0.6428  0.7300  0.7300  0.5140  0.5140
  0.4780  0.4780  0.3228  0.3228  0.3909  0.3909  0.4894  0.4713  0.4713  0.4200
  0.4200  0.2958  0.3740  0.3740  0.3291  0.3291  0.3505  0.4054

  free energy =  -0.144040524099E+04  energy without entropy=  -0.144041589461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3082(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0907
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4667: real time    3.4671
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0080: real time    0.0152
    --------------------------------------------
      LOOP:  cpu time    3.6092: real time    3.6616

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3990645E-03  (-0.4996056E-03)
 number of electron     895.9999666 magnetization 
 augmentation part      199.5029997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.1732  2.1732  1.8650  1.8650  1.5057  1.5057  1.2309  1.2309  0.9490  0.9490
  0.9069  0.9069  0.7934  0.7934  0.6916  0.6916  0.7291  0.7291  0.5118  0.5118
  0.4854  0.4854  0.3392  0.3392  0.3952  0.3952  0.4980  0.4980  0.4760  0.3676
  0.3676  0.4110  0.4110  0.3080  0.3252  0.3252  0.3887  0.3887  0.3454

  free energy =  -0.144040564005E+04  energy without entropy=  -0.144041626802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3082(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0913
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2188: real time    2.2193
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2912: real time    2.3384

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2990532E-04  (-0.4794108E-04)
 number of electron     895.9999666 magnetization 
 augmentation part      199.5029997 magnetization 

  free energy =  -0.144040566996E+04  energy without entropy=  -0.144041635019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5614: real time    0.5617
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0401: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.74976-16986.75261-17175.34967  -209.47755  -443.50285    60.49739
  Hartree  2456.73446  2727.75133  2563.91393  -206.48594  -341.69315    39.43157
  E(xc)   -3984.38138 -3988.66687 -3987.59900    -1.54343     1.30169     2.53457
  Local    2555.61202  1956.87987  2307.10308   426.18723   782.69921  -108.25444
  n-local -2664.55198 -2664.55198 -2664.55198     0.00000     0.00000     0.00000
  augment  1409.55747  1409.55747  1409.55747     0.00000     0.00000     0.00000
  Kinetic 10480.94823 10484.12021 10483.88891     0.08150    -4.59035     8.74614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.46242   -37.29406   -38.66874     8.76181    -5.78544     2.95521
  in kB     -31.58425   -26.49214   -27.46865     6.22403    -4.10974     2.09926
  external pressure =      -28.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.80 kB
  Total+kin.   -14.284      -6.721      -8.386       5.706      -1.511       2.634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.40566996 eV

  energy  without entropy=    -1440.41635019  energy(sigma->0) =    -1440.40923003
 
 d Force = 0.1844306E+00[ 0.536E-01, 0.315E+00]  d Energy = 0.1840777E+00 0.353E-03
 d Force =-0.7744117E+00[-0.260E+01, 0.105E+01]  d Ewald  =-0.7731838E+00-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0103

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.405670  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.006983 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5362: real time    0.6153
    FEWALD:  cpu time    0.0087: real time    0.0092

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4637.67       4588.31

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4450: real time   15.8087


--------------------------------------- Iteration   3083(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0786
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7088: real time    3.7091
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8397: real time    3.8811

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1608216E+00  (-0.5837677E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.4988690 magnetization 

  free energy =  -0.144056646163E+04  energy without entropy=  -0.144057389537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3083(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0866
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6199: real time    3.6202
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7503: real time    3.8010

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9832239E-02  (-0.1040022E-01)
 number of electron     895.9999694 magnetization 
 augmentation part      199.4915806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.2807  2.1059  1.7984  1.7984  1.7040  0.9996  0.9996  0.9981  0.9981  1.0007
  1.0007  0.8219  0.8219  0.7554  0.6406  0.6406  0.5881  0.5881  0.3975  0.3975
  0.2752  0.2752  0.2933  0.5263  0.5056  0.5056  0.4465  0.4465  0.3856  0.3856
  0.3748  0.3748  0.4077  0.4077  0.3850  0.4359

  free energy =  -0.144057629387E+04  energy without entropy=  -0.144058374774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3083(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0698
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4620: real time    3.4623
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5932: real time    3.6274

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4360037E-03  (-0.5249933E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.4935404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.2581  2.2581  1.8538  1.8538  1.5706  1.0537  1.0537  1.0191  1.0191  0.9955
  0.9475  0.8410  0.8410  0.6965  0.6965  0.7601  0.6280  0.6280  0.3877  0.3877
  0.4782  0.4782  0.2522  0.3820  0.3820  0.5288  0.5187  0.5078  0.2866  0.3959
  0.3959  0.3333  0.3333  0.4058  0.4058  0.4252  0.3896

  free energy =  -0.144057672988E+04  energy without entropy=  -0.144058427683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3083(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0815
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1687: real time    2.1690
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2341: real time    2.2788

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3817365E-04  (-0.4827932E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.4935404 magnetization 

  free energy =  -0.144057676805E+04  energy without entropy=  -0.144058427197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.75513-17009.62177-17171.80964  -206.22210  -433.61894    75.48446
  Hartree  2471.23342  2712.98818  2565.19343  -205.59672  -333.20821    50.94669
  E(xc)   -3984.13531 -3988.37551 -3987.41632    -1.50053     1.37477     2.67327
  Local    2521.25040  1993.82066  2301.73054   421.76018   764.05789  -135.25901
  n-local -2664.12269 -2664.12269 -2664.12269     0.00000     0.00000     0.00000
  augment  1409.57811  1409.57811  1409.57811     0.00000     0.00000     0.00000
  Kinetic 10479.86997 10482.58960 10484.09022     0.42668    -4.49093     8.70444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.71270   -38.77490   -38.38782     8.86751    -5.88541     2.54984
  in kB     -31.76204   -27.54407   -27.26910     6.29911    -4.18075     1.81130
  external pressure =      -28.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -10.14 kB
  Total+kin.   -14.386      -7.730      -8.314       5.961      -1.387       2.628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.57676805 eV

  energy  without entropy=    -1440.58427197  energy(sigma->0) =    -1440.57926936
 
 d Force = 0.1713441E+00[ 0.391E-01, 0.304E+00]  d Energy = 0.1710981E+00 0.246E-03
 d Force =-0.6661589E+00[-0.251E+01, 0.118E+01]  d Ewald  =-0.6649304E+00-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.576768  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.178081 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5389: real time    0.6203
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4634.58       4590.28

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3929: real time   15.7293


--------------------------------------- Iteration   3084(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0822
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7454: real time    3.7458
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8767: real time    3.9193

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1433257E+00  (-0.5433097E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.4886657 magnetization 

  free energy =  -0.144072005555E+04  energy without entropy=  -0.144072321241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3084(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0798
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6300: real time    3.6304
       DOS:  cpu time    0.0020: real time    0.0053
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7687: real time    3.8070

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9402483E-02  (-0.9984940E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.4829619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.2612  2.2612  1.8882  1.8882  1.6119  1.1338  1.1338  1.0399  1.0399  0.8953
  0.8953  0.9784  0.9474  0.7400  0.7400  0.7583  0.6064  0.6064  0.5387  0.5387
  0.4082  0.4082  0.2534  0.3952  0.3952  0.5437  0.5176  0.5176  0.2863  0.2955
  0.4733  0.4733  0.3820  0.3820  0.4169  0.4169  0.3884  0.3763  0.3763

  free energy =  -0.144072945804E+04  energy without entropy=  -0.144073263878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3084(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0934
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4189: real time    3.4194
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5718: real time    3.6070

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4327404E-03  (-0.5191500E-03)
 number of electron     895.9999798 magnetization 
 augmentation part      199.4843140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1131  2.1131  1.8710  1.8710  1.3326  1.0949  1.0949  1.1072  1.1072  0.9075
  0.9075  0.7086  0.7086  0.7258  0.7258  0.6412  0.6412  0.3691  0.3691  0.4176
  0.4176  0.4740  0.4740  0.5396  0.4955  0.4955  0.4629  0.3043  0.3277  0.3277
  0.4031  0.4031  0.3997  0.3997  0.3787

  free energy =  -0.144072989078E+04  energy without entropy=  -0.144073311673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3084(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1177
    SETDIJ:  cpu time    0.0252: real time    0.0267
     EDDAV:  cpu time    2.3188: real time    2.3191
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4255: real time    2.4658

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3529662E-04  (-0.5806666E-04)
 number of electron     895.9999798 magnetization 
 augmentation part      199.4843140 magnetization 

  free energy =  -0.144072992607E+04  energy without entropy=  -0.144073322786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0362: real time    0.0361
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.26264-17032.58046-17167.70928  -202.34899  -422.87686    90.16552
  Hartree  2485.59467  2698.06629  2566.72600  -204.22798  -324.85054    61.99100
  E(xc)   -3983.91065 -3988.08376 -3987.22354    -1.45947     1.41548     2.78698
  Local    2487.51135  2031.05475  2295.54834   416.18770   744.78142  -161.44944
  n-local -2663.65655 -2663.65655 -2663.65655     0.00000     0.00000     0.00000
  augment  1409.60554  1409.60554  1409.60554     0.00000     0.00000     0.00000
  Kinetic 10478.90817 10481.03983 10484.17441     0.74406    -4.40770     8.70990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.84159   -40.18584   -38.16656     8.89532    -5.93821     2.20395
  in kB     -31.85359   -28.54634   -27.11193     6.31886    -4.21826     1.56560
  external pressure =      -29.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.46 kB
  Total+kin.   -14.397      -8.690      -8.291       6.155      -1.259       2.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.72992607 eV

  energy  without entropy=    -1440.73322786  energy(sigma->0) =    -1440.73102667
 
 d Force = 0.1531889E+00[ 0.198E-01, 0.287E+00]  d Energy = 0.1531580E+00 0.309E-04
 d Force =-0.6353017E+00[-0.250E+01, 0.123E+01]  d Ewald  =-0.6340776E+00-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.729926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.331239 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5400: real time    0.5977
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4633.88       4585.78

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5962: real time   15.9463


--------------------------------------- Iteration   3085(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0729
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7509: real time    3.7512
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8809: real time    3.9131

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1214702E+00  (-0.5579392E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4805759 magnetization 

  free energy =  -0.144085136095E+04  energy without entropy=  -0.144085045789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3085(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0892
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6076: real time    3.6079
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7390: real time    3.7928

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8901561E-02  (-0.9488895E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4733812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1379  2.1379  1.8584  1.8584  1.3551  1.2215  1.1214  1.1214  1.0995  1.0995
  0.9236  0.9236  0.6811  0.6811  0.7022  0.7022  0.6982  0.6070  0.4326  0.4326
  0.4917  0.4917  0.3727  0.3727  0.5225  0.5225  0.2936  0.2936  0.4920  0.4920
  0.3849  0.3849  0.3459  0.3712  0.4086  0.4086  0.4430

  free energy =  -0.144086026251E+04  energy without entropy=  -0.144085943845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3085(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0836
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4740: real time    3.4742
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6059: real time    3.6537

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3923997E-03  (-0.4913950E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4751278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.1414  2.1414  1.8739  1.8739  1.3556  1.1656  1.1656  1.2062  1.1173  1.1173
  0.9567  0.9567  0.6841  0.6841  0.7255  0.7255  0.7217  0.6065  0.4545  0.4545
  0.5237  0.5237  0.3942  0.3942  0.4966  0.4966  0.3875  0.3875  0.3076  0.3076
  0.4515  0.4515  0.4053  0.4053  0.4114  0.3534  0.3534  0.3662

  free energy =  -0.144086065491E+04  energy without entropy=  -0.144085963120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3085(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0757
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2218: real time    2.2220
       DOS:  cpu time    0.0022: real time    0.4867
    --------------------------------------------
      LOOP:  cpu time    2.2864: real time    2.8095

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2789529E-04  (-0.4756172E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4751278 magnetization 

  free energy =  -0.144086068281E+04  energy without entropy=  -0.144085972529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.48599-17055.32584-17163.06233  -197.96894  -411.36484   104.34130
  Hartree  2499.33860  2682.90914  2569.05849  -202.34837  -316.31380    72.30631
  E(xc)   -3983.72105 -3987.80359 -3987.02920    -1.41808     1.42324     2.87070
  Local    2455.03044  2068.32685  2288.01184   409.56131   724.62245  -186.35160
  n-local -2663.17047 -2663.17047 -2663.17047     0.00000     0.00000     0.00000
  augment  1409.61514  1409.61514  1409.61514     0.00000     0.00000     0.00000
  Kinetic 10478.14213 10479.47429 10484.16003     1.01605    -4.31928     8.75331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.88266   -41.60596   -38.04798     8.84198    -5.95224     1.92002
  in kB     -31.88277   -29.55514   -27.02769     6.28097    -4.22822     1.36390
  external pressure =      -29.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.78 kB
  Total+kin.   -14.340      -9.659      -8.347       6.283      -1.137       2.697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.86068281 eV

  energy  without entropy=    -1440.85972529  energy(sigma->0) =    -1440.86036364
 
 d Force = 0.1308638E+00[-0.324E-02, 0.265E+00]  d Energy = 0.1307567E+00 0.107E-03
 d Force =-0.6791629E+00[-0.256E+01, 0.120E+01]  d Ewald  =-0.6779921E+00-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.860683  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.461995 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5410: real time    0.6056
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4636.97       4583.39

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4783: real time   16.3394


--------------------------------------- Iteration   3086(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0818
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8269: real time    3.8272
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9580: real time    3.9992

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9474573E-01  (-0.5829946E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.4700956 magnetization 

  free energy =  -0.144095540064E+04  energy without entropy=  -0.144095101620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3086(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.0988
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6289: real time    3.6292
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8209

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9207084E-02  (-0.9791107E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.4639234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.0777  2.0777  1.8825  1.8825  1.4980  1.2284  1.2284  1.1155  1.1155  1.1122
  0.9790  0.6768  0.6768  0.8327  0.8327  0.5355  0.5355  0.3712  0.3712  0.3949
  0.3949  0.5439  0.5439  0.5498  0.3011  0.4007  0.4007  0.3502  0.3502  0.3873
  0.3873  0.3982  0.3982  0.4781  0.4479

  free energy =  -0.144096460773E+04  energy without entropy=  -0.144096023118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3086(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1005
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.4101: real time    3.4109
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    3.6127

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3954567E-03  (-0.5039327E-03)
 number of electron     895.9999961 magnetization 
 augmentation part      199.4649216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.0993  2.0993  1.9013  1.9013  1.4879  1.2508  1.2508  1.0920  1.0920  1.0725
  1.0725  0.7968  0.7968  0.7116  0.7116  0.5981  0.5981  0.5957  0.3709  0.3709
  0.3882  0.3882  0.5429  0.4865  0.4865  0.4276  0.4276  0.3090  0.3502  0.3502
  0.3885  0.3885  0.4009  0.4009  0.4209  0.3983

  free energy =  -0.144096500318E+04  energy without entropy=  -0.144096071737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3086(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0739
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1947: real time    2.1949
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2588: real time    2.2954

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3198707E-04  (-0.5286399E-04)
 number of electron     895.9999961 magnetization 
 augmentation part      199.4649216 magnetization 

  free energy =  -0.144096503517E+04  energy without entropy=  -0.144096069390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.61562-17077.57147-17157.89785  -193.19094  -399.18565   117.80870
  Hartree  2512.42695  2667.82608  2571.73122  -199.95040  -307.82741    81.94537
  E(xc)   -3983.57384 -3987.54068 -3986.84089    -1.37428     1.39696     2.92073
  Local    2424.03230  2105.07791  2279.60258   401.97397   703.93549  -209.83887
  n-local -2662.65594 -2662.65594 -2662.65594     0.00000     0.00000     0.00000
  augment  1409.60498  1409.60498  1409.60498     0.00000     0.00000     0.00000
  Kinetic 10477.61655 10477.89442 10484.06891     1.24955    -4.23243     8.84200
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.79610   -42.99618   -38.01847     8.70791    -5.91305     1.67794
  in kB     -31.82128   -30.54269   -27.00673     6.18573    -4.20038     1.19194
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -11.09 kB
  Total+kin.   -14.190     -10.607      -8.472       6.340      -1.015       2.747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.96503517 eV

  energy  without entropy=    -1440.96069390  energy(sigma->0) =    -1440.96358808
 
 d Force = 0.1044440E+00[-0.311E-01, 0.240E+00]  d Energy = 0.1043524E+00 0.916E-04
 d Force =-0.7904504E+00[-0.269E+01, 0.111E+01]  d Ewald  =-0.7893453E+00-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1642


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.965035  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.566348 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5386: real time    0.6383
    FEWALD:  cpu time    0.0079: real time    0.0097

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4633.59       4580.30

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4941: real time   15.9701


--------------------------------------- Iteration   3087(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0870
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.7535: real time    3.7538
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8840: real time    3.9320

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6472884E-01  (-0.5727138E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.4604021 magnetization 

  free energy =  -0.144102973202E+04  energy without entropy=  -0.144102316816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3087(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1009
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6243: real time    3.6247
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7568: real time    3.8217

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8912117E-02  (-0.9525250E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.4562082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1370  2.1370  1.8990  1.8990  1.5168  1.2752  1.2752  1.1370  1.1370  1.0783
  1.0783  0.6641  0.6641  0.8461  0.8461  0.7557  0.7557  0.6454  0.3707  0.3707
  0.3962  0.3962  0.5213  0.5213  0.5562  0.4160  0.4160  0.4762  0.4762  0.2916
  0.3293  0.3293  0.3745  0.3745  0.3927  0.3927  0.4140  0.4428

  free energy =  -0.144103864414E+04  energy without entropy=  -0.144103219660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3087(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0774
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4292: real time    3.4295
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5585: real time    3.6015

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3910515E-03  (-0.4696677E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.4559226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1419  2.1419  1.8925  1.8925  1.5614  1.2987  1.2987  1.1194  1.1194  1.0891
  1.0891  0.8902  0.8902  0.6763  0.6763  0.8176  0.8176  0.6443  0.5320  0.5320
  0.3860  0.3860  0.3761  0.3761  0.5409  0.5409  0.4608  0.4608  0.4993  0.3134
  0.3134  0.3246  0.3246  0.3811  0.3811  0.3825  0.3825  0.4119  0.4434

  free energy =  -0.144103903519E+04  energy without entropy=  -0.144103246752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3087(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0677
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2232: real time    2.2234
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2875: real time    2.3198

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3240081E-04  (-0.4737482E-04)
 number of electron     895.9999888 magnetization 
 augmentation part      199.4559226 magnetization 

  free energy =  -0.144103906759E+04  energy without entropy=  -0.144103258177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.81353-17099.05469-17152.25833  -188.11932  -386.45273   130.36629
  Hartree  2525.08140  2653.06066  2574.92417  -197.21617  -299.45211    90.57286
  E(xc)   -3983.47032 -3987.29812 -3986.65769    -1.32897     1.33787     2.94000
  Local    2394.52292  2140.92107  2270.30325   393.73028   682.88772  -231.34181
  n-local -2662.14977 -2662.14977 -2662.14977     0.00000     0.00000     0.00000
  augment  1409.58675  1409.58675  1409.58675     0.00000     0.00000     0.00000
  Kinetic 10477.36643 10476.31132 10483.90380     1.44332    -4.12590     8.97256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.50759   -44.25424   -37.97930     8.50914    -5.80515     1.50990
  in kB     -31.61633   -31.43637   -26.97891     6.04454    -4.12373     1.07257
  external pressure =      -30.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -11.32 kB
  Total+kin.   -13.894     -11.464      -8.593       6.335      -0.883       2.819


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.03906759 eV

  energy  without entropy=    -1441.03258177  energy(sigma->0) =    -1441.03690565
 
 d Force = 0.7430201E-01[-0.618E-01, 0.210E+00]  d Energy = 0.7403242E-01 0.270E-03
 d Force =-0.9599137E+00[-0.288E+01, 0.956E+00]  d Ewald  =-0.9588940E+00-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1349


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.039068  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.640380 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5413: real time    0.6328
    FEWALD:  cpu time    0.0087: real time    0.0096

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4633.31       4581.42

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4484: real time   15.8477


--------------------------------------- Iteration   3088(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0747
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7749: real time    3.7770
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9049: real time    3.9419

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3190782E-01  (-0.5683981E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.4529760 magnetization 

  free energy =  -0.144107094301E+04  energy without entropy=  -0.144106324987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3088(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0838
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6635: real time    3.6651
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7939: real time    3.8434

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8613364E-02  (-0.9183615E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.4490254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1044  1.9620  1.8641  1.8641  1.3128  1.3128  1.1906  1.1011  1.1011  1.0421
  1.0421  0.8916  0.6313  0.6313  0.6725  0.6725  0.6887  0.3900  0.3900  0.4024
  0.4024  0.5168  0.5168  0.5440  0.5133  0.3139  0.3139  0.3091  0.3581  0.3581
  0.4496  0.4496  0.4469  0.3529  0.4071  0.3767

  free energy =  -0.144107955638E+04  energy without entropy=  -0.144107206942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3088(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0802
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3584: real time    3.3587
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5068: real time    3.5329

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3440902E-03  (-0.4494223E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.4486854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.0966  1.9664  1.9664  1.7283  1.3027  1.3027  1.2970  1.1284  1.1284  1.0108
  1.0108  0.8819  0.6524  0.6524  0.7437  0.7437  0.6874  0.6034  0.3884  0.3884
  0.4032  0.4032  0.5043  0.5043  0.4544  0.4544  0.4566  0.4566  0.3213  0.3213
  0.3035  0.3582  0.3582  0.3534  0.4129  0.4129  0.3812

  free energy =  -0.144107990047E+04  energy without entropy=  -0.144107217730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3088(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0844
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    2.1653: real time    2.1673
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2292: real time    2.2798

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2819886E-04  (-0.4388111E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.4486854 magnetization 

  free energy =  -0.144107992867E+04  energy without entropy=  -0.144107219986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.20862-17119.54301-17146.19938  -182.85408  -373.28710   141.81906
  Hartree  2536.73516  2638.90718  2578.64137  -194.10340  -291.30874    98.11620
  E(xc)   -3983.41026 -3987.07565 -3986.48098    -1.28335     1.24828     2.92648
  Local    2367.18600  2175.27696  2260.16070   384.86275   661.75200  -250.57339
  n-local -2661.69659 -2661.69659 -2661.69659     0.00000     0.00000     0.00000
  augment  1409.58333  1409.58333  1409.58333     0.00000     0.00000     0.00000
  Kinetic 10477.45568 10474.79918 10483.73451     1.59707    -4.00413     9.14179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.98678   -45.38008   -37.88851     8.21898    -5.59969     1.43014
  in kB     -31.24637   -32.23611   -26.91441     5.83842    -3.97779     1.01591
  external pressure =      -30.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -11.45 kB
  Total+kin.   -13.432     -12.228      -8.679       6.245      -0.724       2.917


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.07992867 eV

  energy  without entropy=    -1441.07219986  energy(sigma->0) =    -1441.07735240
 
 d Force = 0.4130365E-01[-0.956E-01, 0.178E+00]  d Energy = 0.4086107E-01 0.443E-03
 d Force =-0.1176732E+01[-0.311E+01, 0.752E+00]  d Ewald  =-0.1175831E+01-0.901E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.079929  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.681241 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5220: real time    0.6450
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4636.69       4583.11

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3679: real time   15.7618


--------------------------------------- Iteration   3089(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0712
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7211: real time    3.7214
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8487: real time    3.8837

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2747912E-02  (-0.4798091E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.4478794 magnetization 

  free energy =  -0.144107715256E+04  energy without entropy=  -0.144106872247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3089(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.0843
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6667: real time    3.6670
       DOS:  cpu time    0.0021: real time    0.0047
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8184: real time    3.8487

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7739465E-02  (-0.8321233E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.4449650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.0872  1.9717  1.9717  1.7339  1.3379  1.3379  1.3472  1.1622  1.1622  0.9683
  0.9683  0.9762  0.7344  0.7344  0.7532  0.7532  0.6712  0.6189  0.6189  0.3858
  0.3858  0.5304  0.5304  0.4414  0.4414  0.5320  0.4159  0.4159  0.3515  0.3515
  0.3220  0.3220  0.4512  0.3248  0.3685  0.3685  0.4222  0.3490  0.3891

  free energy =  -0.144108489202E+04  energy without entropy=  -0.144107651503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3089(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0717
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3744: real time    3.3748
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5198: real time    3.5442

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3293038E-03  (-0.4050184E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.4444297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7552
  2.0133  1.9199  1.9199  1.4437  1.3136  1.3136  1.1351  1.1351  1.0111  0.7952
  0.7952  0.9151  0.9151  0.6841  0.6841  0.5593  0.5593  0.3684  0.3684  0.6091
  0.4460  0.4460  0.3583  0.3583  0.3195  0.3195  0.4222  0.4222  0.3307  0.4475
  0.4475  0.4580  0.4088  0.4088  0.3813

  free energy =  -0.144108522133E+04  energy without entropy=  -0.144107681257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3089(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0755: real time    0.1106
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1088: real time    2.1090
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2122: real time    2.2469

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2843409E-04  (-0.3839813E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.4444297 magnetization 

  free energy =  -0.144108524976E+04  energy without entropy=  -0.144107688200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5629: real time    0.5633
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.89514-17138.83866-17139.78880  -177.48624  -359.81549   151.98192
  Hartree  2547.74639  2625.62622  2582.64996  -190.61845  -283.36866   104.29298
  E(xc)   -3983.39233 -3986.87754 -3986.31239    -1.23482     1.13112     2.88007
  Local    2341.83803  2207.80401  2249.59450   375.48308   640.62686  -267.06589
  n-local -2661.35425 -2661.35425 -2661.35425     0.00000     0.00000     0.00000
  augment  1409.60883  1409.60883  1409.60883     0.00000     0.00000     0.00000
  Kinetic 10477.88248 10473.40609 10483.57531     1.72144    -3.86609     9.36196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.19747   -46.25677   -37.65831     7.86501    -5.29226     1.45104
  in kB     -30.68568   -32.85888   -26.75089     5.58698    -3.75940     1.03076
  external pressure =      -30.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -11.42 kB
  Total+kin.   -12.777     -12.817      -8.667       6.086      -0.535       3.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.08524976 eV

  energy  without entropy=    -1441.07688200  energy(sigma->0) =    -1441.08246051
 
 d Force = 0.5637715E-02[-0.132E+00, 0.143E+00]  d Energy = 0.5321092E-02 0.317E-03
 d Force =-0.1428935E+01[-0.337E+01, 0.510E+00]  d Ewald  =-0.1428172E+01-0.764E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.085250  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.686562 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5198: real time    0.5862
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4634.30       4577.48

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3452: real time   15.6614


--------------------------------------- Iteration   3090(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.8127: real time    3.8131
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9418: real time    3.9704

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4043022E-01  (-0.5248667E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.4479105 magnetization 

  free energy =  -0.144104479110E+04  energy without entropy=  -0.144103566572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3090(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0728
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6480: real time    3.6483
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7785: real time    3.8156

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8077205E-02  (-0.8687509E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.4415287 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  1.9898  1.9255  1.9255  1.4520  1.3963  1.3963  1.2011  1.2011  0.8032  0.8032
  0.9438  0.9438  0.8915  0.8259  0.8259  0.3728  0.3728  0.6061  0.6061  0.4520
  0.4520  0.6073  0.5834  0.4573  0.4573  0.3586  0.3586  0.3168  0.3168  0.3430
  0.3430  0.3738  0.4150  0.4150  0.4366  0.4536  0.4536

  free energy =  -0.144105286831E+04  energy without entropy=  -0.144104398646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3090(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0816
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4653: real time    3.4658
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6074: real time    3.6417

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3416489E-03  (-0.4599558E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.4429137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  1.9921  1.9077  1.9077  1.4831  1.4351  1.4351  1.2122  1.2122  0.8333  0.8333
  0.9456  0.9456  0.9329  0.8757  0.8757  0.6202  0.6202  0.6052  0.5390  0.5390
  0.3846  0.3846  0.3838  0.3838  0.4286  0.4286  0.3123  0.3123  0.3511  0.3511
  0.3276  0.3666  0.4467  0.4467  0.4292  0.4292  0.4412  0.4111

  free energy =  -0.144105320996E+04  energy without entropy=  -0.144104410133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3090(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0862
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1398: real time    2.1400
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2228: real time    2.2540

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1899580E-04  (-0.4612773E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.4429137 magnetization 

  free energy =  -0.144105322895E+04  energy without entropy=  -0.144104422199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5602: real time    0.5608
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.93287-17156.78276-17133.10628  -172.09703  -346.16508   160.68370
  Hartree  2558.03937  2612.82725  2587.13816  -186.93975  -275.68922   109.09806
  E(xc)   -3983.42775 -3986.71949 -3986.16583    -1.18518     0.99147     2.80106
  Local    2318.55019  2238.63470  2238.39061   365.86348   619.70532  -280.62814
  n-local -2661.15697 -2661.15697 -2661.15697     0.00000     0.00000     0.00000
  augment  1409.63708  1409.63708  1409.63708     0.00000     0.00000     0.00000
  Kinetic 10478.62923 10472.23733 10483.47520     1.79836    -3.74045     9.62036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.29320   -46.95435   -37.41952     7.43988    -4.89795     1.57504
  in kB     -30.04332   -33.35440   -26.58126     5.28498    -3.47930     1.11884
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -11.32 kB
  Total+kin.   -12.039     -13.283      -8.650       5.851      -0.328       3.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.05322895 eV

  energy  without entropy=    -1441.04422199  energy(sigma->0) =    -1441.05022663
 
 d Force =-0.3187838E-01[-0.170E+00, 0.106E+00]  d Energy =-0.3202081E-01 0.142E-03
 d Force =-0.1701521E+01[-0.365E+01, 0.245E+00]  d Ewald  =-0.1700872E+01-0.649E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1249


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.053229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.654542 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5410: real time    0.7296
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4632.47       4574.39

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5003: real time   15.9410


--------------------------------------- Iteration   3091(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7580: real time    3.7583
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8879: real time    3.9184

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7807388E-01  (-0.4360280E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.4451806 magnetization 

  free energy =  -0.144097513608E+04  energy without entropy=  -0.144096557097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3091(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0740
    SETDIJ:  cpu time    0.0255: real time    0.0268
     EDDAV:  cpu time    3.6415: real time    3.6418
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7792: real time    3.8110

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7588341E-02  (-0.8243256E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.4385045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  1.9411  1.8298  1.8298  1.4973  1.3016  1.3016  1.2326  1.2326  1.0300  1.0300
  0.8754  0.8754  0.7473  0.7473  0.7441  0.7441  0.5766  0.5766  0.4710  0.4710
  0.3829  0.3829  0.4977  0.4977  0.2668  0.4695  0.3580  0.3580  0.3273  0.3273
  0.3465  0.4010  0.4010  0.3798  0.3798

  free energy =  -0.144098272442E+04  energy without entropy=  -0.144097275797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3091(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0830
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5220: real time    3.5224
       DOS:  cpu time    0.0019: real time    0.0047
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6520: real time    3.7023

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2974923E-03  (-0.4679555E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.4381202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  1.9269  1.7449  1.7449  1.5275  1.5048  1.5048  1.1952  1.1952  1.1378  1.1378
  0.8241  0.8241  0.8385  0.8385  0.7194  0.5700  0.5700  0.5366  0.5366  0.4482
  0.4482  0.3804  0.3804  0.4769  0.4769  0.2681  0.4979  0.4683  0.3599  0.3599
  0.3252  0.3252  0.3938  0.3938  0.3517  0.3828

  free energy =  -0.144098302192E+04  energy without entropy=  -0.144097339295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3091(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0676
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1931: real time    2.1933
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2655: real time    2.2880

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.7356990E-05  (-0.5711866E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.4381202 magnetization 

  free energy =  -0.144098301456E+04  energy without entropy=  -0.144097328209E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0362: real time    0.0363
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.34588-17173.25595-17126.23936  -166.75495  -332.46136   167.77027
  Hartree  2567.36648  2600.86477  2591.69228  -182.85303  -268.33765   112.56106
  E(xc)   -3983.54199 -3986.62887 -3986.07012    -1.13579     0.82831     2.68675
  Local    2297.51891  2267.20088  2226.94883   355.81138   599.13483  -291.17252
  n-local -2661.09097 -2661.09097 -2661.09097     0.00000     0.00000     0.00000
  augment  1409.60057  1409.60057  1409.60057     0.00000     0.00000     0.00000
  Kinetic 10479.65488 10471.31882 10483.42357     1.85839    -3.62415     9.91772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.46947   -47.62223   -37.36668     6.92600    -4.46001     1.76327
  in kB     -29.45818   -33.82884   -26.54373     4.91994    -3.16821     1.25256
  external pressure =      -29.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -11.28 kB
  Total+kin.   -11.356     -13.731      -8.764       5.525      -0.131       3.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.98301456 eV

  energy  without entropy=    -1440.97328209  energy(sigma->0) =    -1440.97977040
 
 d Force =-0.7025845E-01[-0.208E+00, 0.678E-01]  d Energy =-0.7021440E-01-0.441E-04
 d Force =-0.1981390E+01[-0.393E+01,-0.310E-01]  d Ewald  =-0.1980876E+01-0.514E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.983015  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.584327 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5428: real time    0.6402
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4632.33       4575.23

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5590: real time   15.8666


--------------------------------------- Iteration   3092(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7826: real time    3.7829
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9139: real time    3.9436

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1181039E+00  (-0.4673496E-02)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4394665 magnetization 

  free energy =  -0.144086491805E+04  energy without entropy=  -0.144085394860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3092(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0999
    SETDIJ:  cpu time    0.0250: real time    0.0264
     EDDAV:  cpu time    3.6568: real time    3.6571
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7873: real time    3.8523

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8746320E-02  (-0.9386288E-02)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4387420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.0788  1.8643  1.7121  1.7121  1.4038  1.4038  1.2720  1.2720  1.1850  1.1850
  1.0152  1.0152  0.7732  0.7732  0.7823  0.5653  0.5653  0.6495  0.6495  0.4692
  0.4692  0.3784  0.3784  0.5346  0.5346  0.3675  0.3675  0.3245  0.3245  0.3047
  0.4532  0.4256  0.4256  0.3934  0.3934  0.3506  0.3506  0.3822

  free energy =  -0.144087366437E+04  energy without entropy=  -0.144086291790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3092(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0720: real time    0.1075
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4811: real time    3.4815
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6477: real time    3.6839

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3736871E-03  (-0.5244037E-03)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4361771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1161  1.8542  1.6479  1.6479  1.4820  1.4820  1.3705  1.3705  1.1732  1.1732
  1.1324  1.0579  0.7524  0.7524  0.7122  0.6743  0.6743  0.5946  0.5946  0.6211
  0.4601  0.4601  0.4002  0.4002  0.3327  0.3327  0.3575  0.3575  0.2858  0.4498
  0.4498  0.4248  0.4248  0.4499  0.4499  0.3365  0.3365  0.3748  0.3748

  free energy =  -0.144087403806E+04  energy without entropy=  -0.144086351936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3092(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0654: real time    0.0901
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2615: real time    2.2621
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3545: real time    2.3816

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.6525850E-05  (-0.6144766E-04)
 number of electron     896.0000161 magnetization 
 augmentation part      199.4361771 magnetization 

  free energy =  -0.144087403153E+04  energy without entropy=  -0.144086356546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.12541-17188.17846-17119.28286  -161.51413  -318.82594   173.10684
  Hartree  2575.89748  2589.18165  2596.30196  -178.59665  -261.36002   114.58445
  E(xc)   -3983.71773 -3986.60105 -3986.02031    -1.08727     0.65243     2.54433
  Local    2278.65701  2293.97922  2215.41535   345.65536   579.13529  -298.44880
  n-local -2661.21316 -2661.21316 -2661.21316     0.00000     0.00000     0.00000
  augment  1409.51813  1409.51813  1409.51813     0.00000     0.00000     0.00000
  Kinetic 10480.92442 10470.80934 10483.52573     1.90204    -3.55406    10.20454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.69072   -48.13581   -37.38661     6.35934    -3.95231     1.99137
  in kB     -28.90498   -34.19367   -26.55789     4.51741    -2.80755     1.41459
  external pressure =      -29.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.23 kB
  Total+kin.   -10.700     -14.075      -8.928       5.131       0.075       3.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.87403153 eV

  energy  without entropy=    -1440.86356546  energy(sigma->0) =    -1440.87054284
 
 d Force =-0.1089097E+00[-0.247E+00, 0.293E-01]  d Energy =-0.1089830E+00 0.733E-04
 d Force =-0.2254811E+01[-0.421E+01,-0.303E+00]  d Ewald  =-0.2254444E+01-0.367E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.874032  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.475344 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5335: real time    0.6085
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4629.94       4579.88

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6799: real time   16.0195


--------------------------------------- Iteration   3093(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0776
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7939: real time    3.7956
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9233: real time    3.9638

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1563827E+00  (-0.4619560E-02)
 number of electron     896.0000274 magnetization 
 augmentation part      199.4396002 magnetization 

  free energy =  -0.144071765533E+04  energy without entropy=  -0.144070687135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3093(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0834
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6665: real time    3.6670
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7960: real time    3.8447

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8336611E-02  (-0.9155899E-02)
 number of electron     896.0000274 magnetization 
 augmentation part      199.4397560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.1188  1.8773  1.8773  1.5877  1.5877  1.2919  1.2919  1.3094  1.0921  1.0421
  1.0421  0.6572  0.6572  0.6905  0.6905  0.6066  0.6066  0.6035  0.4819  0.4819
  0.3955  0.3955  0.2337  0.4297  0.4297  0.4713  0.3515  0.3515  0.3841  0.3841
  0.3054  0.3384  0.3419  0.3907  0.3907  0.3955

  free energy =  -0.144072599194E+04  energy without entropy=  -0.144071494588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3093(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0612: real time    0.0878
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.4491: real time    3.4494
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6333

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2956959E-03  (-0.5304528E-03)
 number of electron     896.0000274 magnetization 
 augmentation part      199.4396923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.1426  1.8932  1.8932  1.6516  1.6516  1.3121  1.3121  1.1657  1.1657  1.0488
  1.0488  0.7200  0.7200  0.6946  0.6946  0.6471  0.6471  0.5211  0.5211  0.4126
  0.4126  0.4764  0.4764  0.2558  0.2558  0.3877  0.3877  0.4602  0.4602  0.3669
  0.3669  0.3532  0.3532  0.3605  0.3905  0.3830  0.3830

  free energy =  -0.144072628764E+04  energy without entropy=  -0.144071509858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3093(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0774
    SETDIJ:  cpu time    0.0266: real time    0.0279
     EDDAV:  cpu time    2.2928: real time    2.2930
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3579: real time    2.4000

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2300607E-05  (-0.6419879E-04)
 number of electron     896.0000274 magnetization 
 augmentation part      199.4396923 magnetization 

  free energy =  -0.144072628994E+04  energy without entropy=  -0.144071498777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.23131-17201.50964-17112.33786  -156.41503  -305.37491   176.58069
  Hartree  2583.89838  2579.01904  2601.01202  -174.23434  -254.85436   114.74583
  E(xc)   -3983.93255 -3986.61397 -3985.99160    -1.03364     0.47266     2.38417
  Local    2261.91175  2317.92381  2204.14353   335.54662   559.97294  -301.84803
  n-local -2661.58343 -2661.58343 -2661.58343     0.00000     0.00000     0.00000
  augment  1409.48845  1409.48845  1409.48845     0.00000     0.00000     0.00000
  Kinetic 10482.37067 10470.74673 10483.75435     1.89822    -3.55686    10.43970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.70952   -48.16050   -37.14602     5.76183    -3.34052     2.30236
  in kB     -28.20798   -34.21120   -26.38698     4.09296    -2.37297     1.63550
  external pressure =      -29.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -10.96 kB
  Total+kin.    -9.896     -14.079      -8.905       4.685       0.319       3.693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.72628994 eV

  energy  without entropy=    -1440.71498777  energy(sigma->0) =    -1440.72252255
 
 d Force =-0.1473692E+00[-0.286E+00,-0.923E-02]  d Energy =-0.1477416E+00 0.372E-03
 d Force =-0.2508239E+01[-0.446E+01,-0.558E+00]  d Ewald  =-0.2508019E+01-0.221E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1436


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.726290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.327603 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5368: real time    0.6335
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4628.53       4581.00

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6409: real time   16.0177


--------------------------------------- Iteration   3094(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0873
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7725: real time    3.7728
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8997: real time    3.9503

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1958478E+00  (-0.5447756E-02)
 number of electron     896.0000287 magnetization 
 augmentation part      199.4504745 magnetization 

  free energy =  -0.144053043983E+04  energy without entropy=  -0.144051774759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3094(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0666
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6761: real time    3.6764
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8104: real time    3.8378

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9469332E-02  (-0.1021524E-01)
 number of electron     896.0000287 magnetization 
 augmentation part      199.4451271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2500  2.0943  1.8546  1.8546  1.4518  1.4518  1.2640  1.2640  1.0795  1.0795
  1.0845  0.8556  0.8556  0.7022  0.7022  0.6488  0.6488  0.6087  0.6087  0.4765
  0.4765  0.4063  0.4063  0.2513  0.4049  0.4049  0.4988  0.3070  0.3070  0.3858
  0.3858  0.3252  0.3627  0.3627  0.4358  0.4358  0.3995  0.3920  0.3920

  free energy =  -0.144053990916E+04  energy without entropy=  -0.144052746177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3094(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0857
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4700: real time    3.4703
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6141: real time    3.6506

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4082492E-03  (-0.5779863E-03)
 number of electron     896.0000287 magnetization 
 augmentation part      199.4450831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.2313  2.0069  2.0069  1.8497  1.2871  1.2871  1.3128  1.1391  1.1391  0.9188
  0.9188  0.7049  0.7049  0.6146  0.6146  0.6811  0.6811  0.4738  0.4738  0.5202
  0.4757  0.4757  0.3631  0.3631  0.4348  0.4348  0.3051  0.3051  0.2840  0.2840
  0.3703  0.3703  0.4097  0.3673  0.3673

  free energy =  -0.144054031741E+04  energy without entropy=  -0.144052803381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3094(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0827
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3838: real time    2.3840
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4462: real time    2.4940

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4046607E-04  (-0.7186405E-04)
 number of electron     896.0000287 magnetization 
 augmentation part      199.4450831 magnetization 

  free energy =  -0.144054035787E+04  energy without entropy=  -0.144052802843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2008: real time    0.2009
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.59696-17213.24043-17105.50971  -151.48199  -292.21936   178.09997
  Hartree  2590.94846  2569.95422  2605.80723  -169.52384  -248.80692   113.21403
  E(xc)   -3984.20358 -3986.68210 -3986.00610    -0.97639     0.29021     2.20237
  Local    2247.50758  2339.28992  2193.01826   325.27354   541.68799  -301.45038
  n-local -2662.14859 -2662.14859 -2662.14859     0.00000     0.00000     0.00000
  augment  1409.46028  1409.46028  1409.46028     0.00000     0.00000     0.00000
  Kinetic 10483.93295 10471.16405 10484.11387     1.85350    -3.61522    10.61163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.73134   -47.83414   -36.89624     5.14484    -2.66330     2.67761
  in kB     -27.51313   -33.97938   -26.20954     3.65468    -1.89190     1.90206
  external pressure =      -29.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -10.60 kB
  Total+kin.    -9.088     -13.840      -8.875       4.195       0.578       3.864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.54035787 eV

  energy  without entropy=    -1440.52802843  energy(sigma->0) =    -1440.53624806
 
 d Force =-0.1855123E+00[-0.324E+00,-0.471E-01]  d Energy =-0.1859321E+00 0.420E-03
 d Force =-0.2731976E+01[-0.468E+01,-0.786E+00]  d Ewald  =-0.2731915E+01-0.606E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1440


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.540358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.141670 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5442: real time    0.6589
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4628.53       4583.11

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7490: real time   16.1370


--------------------------------------- Iteration   3095(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    2.2750
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7237: real time    3.7240
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    6.0965

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2312132E+00  (-0.4132160E-02)
 number of electron     896.0000231 magnetization 
 augmentation part      199.4572756 magnetization 

  free energy =  -0.144030910419E+04  energy without entropy=  -0.144029506961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3095(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0872
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6573: real time    3.6576
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7885: real time    3.8320

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8006427E-02  (-0.8663057E-02)
 number of electron     896.0000231 magnetization 
 augmentation part      199.4519204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.3165  1.9889  1.9889  1.8667  1.3363  1.3363  1.3016  1.0897  1.0897  0.9317
  0.9317  0.9860  0.7781  0.7781  0.6661  0.6661  0.6609  0.4712  0.4712  0.5502
  0.4785  0.4785  0.2864  0.2864  0.3493  0.3493  0.3282  0.3282  0.4581  0.4581
  0.3856  0.3856  0.4207  0.4207  0.3628  0.3780  0.3780

  free energy =  -0.144031711062E+04  energy without entropy=  -0.144030318469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3095(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0684
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4854: real time    3.4856
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6167: real time    3.6495

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3471460E-03  (-0.4791848E-03)
 number of electron     896.0000231 magnetization 
 augmentation part      199.4526574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.2360  2.0188  1.9449  1.9449  1.3058  1.3058  1.3151  1.1668  1.1668  0.9584
  0.9584  0.8086  0.8086  0.8481  0.6882  0.6882  0.6549  0.4748  0.4748  0.4950
  0.4950  0.5497  0.3639  0.3639  0.2651  0.3053  0.3053  0.2931  0.4626  0.4626
  0.4137  0.4137  0.3915  0.3915  0.4407  0.3534  0.3534  0.3884

  free energy =  -0.144031745777E+04  energy without entropy=  -0.144030343492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3095(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0843
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    2.1787: real time    2.1789
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2549: real time    2.2919

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3302040E-04  (-0.4715487E-04)
 number of electron     896.0000231 magnetization 
 augmentation part      199.4526574 magnetization 

  free energy =  -0.144031749079E+04  energy without entropy=  -0.144030344922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.13455-17223.39528-17098.90352  -146.72228  -279.46450   177.59289
  Hartree  2597.26154  2561.59040  2610.50191  -165.01873  -243.09991   110.18765
  E(xc)   -3984.53256 -3986.81527 -3986.07705    -0.91460     0.11312     2.00687
  Local    2235.15423  2358.41599  2182.30351   315.42846   524.28719  -297.38478
  n-local -2662.88286 -2662.88286 -2662.88286     0.00000     0.00000     0.00000
  augment  1409.40105  1409.40105  1409.40105     0.00000     0.00000     0.00000
  Kinetic 10485.51858 10472.10011 10484.64927     1.77499    -3.74116    10.67033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.84605   -47.21735   -36.63917     4.54784    -1.90525     3.07295
  in kB     -26.88425   -33.54123   -26.02693     3.23060    -1.35341     2.18290
  external pressure =      -28.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -10.19 kB
  Total+kin.    -8.338     -13.404      -8.838       3.688       0.866       4.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.31749079 eV

  energy  without entropy=    -1440.30344922  energy(sigma->0) =    -1440.31281027
 
 d Force =-0.2224533E+00[-0.360E+00,-0.844E-01]  d Energy =-0.2228671E+00 0.414E-03
 d Force =-0.2913026E+01[-0.485E+01,-0.973E+00]  d Ewald  =-0.2913171E+01 0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1405


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.317491  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.918803 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5346: real time    0.6484
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4626.56       4583.11

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4877: real time   18.1109


--------------------------------------- Iteration   3096(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0892
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7192: real time    3.7195
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8504: real time    3.8993

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2667293E+00  (-0.4312909E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.4629465 magnetization 

  free energy =  -0.144005072848E+04  energy without entropy=  -0.144003399908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3096(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0863
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6643: real time    3.6646
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7923: real time    3.8451

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8183455E-02  (-0.8816717E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.4611895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.0755  2.0755  2.0544  1.7943  1.4003  1.2508  1.2508  0.9036  0.9036  0.8049
  0.8049  0.8317  0.7680  0.7680  0.6235  0.6235  0.5516  0.5516  0.4782  0.4782
  0.4003  0.4003  0.2550  0.3037  0.3037  0.3253  0.3253  0.5023  0.3619  0.3619
  0.3425  0.4276  0.4276  0.4323  0.3732

  free energy =  -0.144005891194E+04  energy without entropy=  -0.144004239166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3096(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0677
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4634: real time    3.4636
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5923: real time    3.6256

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3728403E-03  (-0.4862213E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.4615084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.1259  2.1259  2.0650  1.7991  1.3968  1.2782  1.2782  0.8948  0.8948  0.7976
  0.7976  0.8085  0.8085  0.8022  0.6925  0.6925  0.5572  0.5572  0.4920  0.4920
  0.3089  0.3089  0.2623  0.3183  0.3183  0.3920  0.3920  0.4253  0.4253  0.3546
  0.3546  0.5029  0.4497  0.4497  0.3579  0.3727

  free energy =  -0.144005928478E+04  energy without entropy=  -0.144004276505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3096(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0662
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1948: real time    2.1950
       DOS:  cpu time    0.0019: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.2650: real time    2.2913

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2326986E-04  (-0.5105477E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.4615084 magnetization 

  free energy =  -0.144005930805E+04  energy without entropy=  -0.144004277060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0689: real time    0.0689
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0636: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.74153-17232.02713-17092.62335  -142.12753  -267.20886   175.00783
  Hartree  2602.73866  2554.42199  2615.09793  -160.16058  -237.86160   105.47874
  E(xc)   -3984.90846 -3986.99789 -3986.19589    -0.84761    -0.05868     1.79925
  Local    2224.89746  2374.89057  2172.13408   305.41360   507.92562  -289.42116
  n-local -2663.76717 -2663.76717 -2663.76717     0.00000     0.00000     0.00000
  augment  1409.34555  1409.34555  1409.34555     0.00000     0.00000     0.00000
  Kinetic 10487.11753 10473.53397 10485.37810     1.66566    -3.89136    10.60420
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.94942   -46.23159   -36.26222     3.94354    -1.09488     3.46887
  in kB     -26.24732   -32.84099   -25.75917     2.80133    -0.77776     2.46414
  external pressure =      -28.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -9.67 kB
  Total+kin.    -7.570     -12.716      -8.714       3.147       1.170       4.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.05930805 eV

  energy  without entropy=    -1440.04277060  energy(sigma->0) =    -1440.05379557
 
 d Force =-0.2577280E+00[-0.396E+00,-0.119E+00]  d Energy =-0.2581827E+00 0.455E-03
 d Force =-0.3040600E+01[-0.497E+01,-0.111E+01]  d Ewald  =-0.3040940E+01 0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.059308  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.660621 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5209: real time    0.6074
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4624.73       4582.41

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4396: real time   15.8304


--------------------------------------- Iteration   3097(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0837
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.7687: real time    3.7690
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8976: real time    3.9433

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2995787E+00  (-0.4497839E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.4747359 magnetization 

  free energy =  -0.143975970609E+04  energy without entropy=  -0.143974004861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3097(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0745
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6609: real time    3.6615
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8300

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8428004E-02  (-0.9092225E-02)
 number of electron     896.0000079 magnetization 
 augmentation part      199.4724379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.2158  2.1096  2.1096  1.8565  1.4111  1.4111  1.3456  1.0018  1.0018  0.8919
  0.8919  0.8708  0.8708  0.8000  0.6819  0.6819  0.5908  0.5908  0.4958  0.4958
  0.4342  0.4342  0.3164  0.3164  0.2570  0.3690  0.3690  0.3500  0.3500  0.4991
  0.3290  0.3290  0.4718  0.3990  0.3990  0.3463  0.3784  0.4198

  free energy =  -0.143976813409E+04  energy without entropy=  -0.143974869193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3097(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0722
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4234: real time    3.4237
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5634: real time    3.5903

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3896401E-03  (-0.5089434E-03)
 number of electron     896.0000079 magnetization 
 augmentation part      199.4727250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.2185  2.1123  2.1123  1.8262  1.4119  1.4119  1.3463  1.0384  1.0384  0.9284
  0.9284  0.8498  0.8498  0.7794  0.7182  0.7182  0.6659  0.6659  0.5730  0.5730
  0.3981  0.3981  0.4574  0.4574  0.2548  0.2963  0.2963  0.3700  0.3700  0.3265
  0.3265  0.3788  0.3788  0.3460  0.3838  0.4185  0.4185  0.4844  0.4844

  free energy =  -0.143976852373E+04  energy without entropy=  -0.143974904518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3097(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0680: real time    0.0940
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2385: real time    2.2388
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3332: real time    2.3599

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2803186E-04  (-0.5763509E-04)
 number of electron     896.0000079 magnetization 
 augmentation part      199.4727250 magnetization 

  free energy =  -0.143976855176E+04  energy without entropy=  -0.143974912730E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.30730-17239.21246-17086.76862  -137.67242  -255.54293   170.31049
  Hartree  2607.15856  2548.20739  2619.41304  -155.20671  -232.93877    99.10185
  E(xc)   -3985.33111 -3987.23029 -3986.36495    -0.77460    -0.22441     1.58413
  Local    2216.81290  2388.95737  2162.71739   295.48146   492.49098  -277.53327
  n-local -2664.75546 -2664.75546 -2664.75546     0.00000     0.00000     0.00000
  augment  1409.28272  1409.28272  1409.28272     0.00000     0.00000     0.00000
  Kinetic 10488.66302 10475.42303 10486.29236     1.53748    -4.01339    10.40431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.10816   -44.95918   -35.81500     3.36521    -0.22852     3.86751
  in kB     -25.64973   -31.93712   -25.44148     2.39051    -0.16233     2.74732
  external pressure =      -27.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -9.07 kB
  Total+kin.    -6.831     -11.835      -8.540       2.599       1.499       4.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.76855176 eV

  energy  without entropy=    -1439.74912730  energy(sigma->0) =    -1439.76207694
 
 d Force =-0.2906990E+00[-0.428E+00,-0.153E+00]  d Energy =-0.2907563E+00 0.572E-04
 d Force =-0.3103243E+01[-0.502E+01,-0.118E+01]  d Ewald  =-0.3103785E+01 0.542E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.768552  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.369864 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5220: real time    0.5929
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36878.91 KBytes
  max/ min on nodes  :       4628.11       4584.09

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5272: real time   15.8120


--------------------------------------- Iteration   3098(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0796
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7271: real time    3.7274
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.8964

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3302450E+00  (-0.5897558E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4865422 magnetization 

  free energy =  -0.143943827875E+04  energy without entropy=  -0.143941581716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3098(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0870
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6258: real time    3.6262
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7538: real time    3.8072

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9613266E-02  (-0.1029361E-01)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4882113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.3540  2.0385  1.9086  1.9086  1.4476  1.4476  1.0140  1.0140  0.9983  0.8966
  0.8966  0.8525  0.8525  0.6559  0.6559  0.5835  0.5835  0.5764  0.4198  0.4198
  0.3794  0.3794  0.2851  0.2851  0.2764  0.5000  0.4450  0.4450  0.3926  0.3926
  0.4513  0.4513  0.3475  0.3475  0.3478  0.3943

  free energy =  -0.143944789202E+04  energy without entropy=  -0.143942565440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3098(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4173: real time    3.4176
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5538: real time    3.5782

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4335448E-03  (-0.5710147E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4870908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.3640  2.0741  1.9197  1.9197  1.4248  1.4248  1.0607  1.0607  1.0075  0.9540
  0.9540  0.8590  0.8590  0.6246  0.6246  0.5409  0.5409  0.6416  0.5539  0.5539
  0.4006  0.4006  0.2818  0.2818  0.2756  0.3802  0.3802  0.4680  0.4680  0.4644
  0.4119  0.4119  0.3319  0.3319  0.3727  0.3727  0.4097

  free energy =  -0.143944832556E+04  energy without entropy=  -0.143942599333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3098(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2393: real time    2.2395
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3015: real time    2.3356

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4199930E-04  (-0.6007717E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4870908 magnetization 

  free energy =  -0.143944836756E+04  energy without entropy=  -0.143942606652E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0569
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5541: real time    0.5545
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17128.71678-17245.04707-17081.43348  -133.31835  -244.54835   163.48252
  Hartree  2611.21950  2542.85624  2623.51192  -150.30713  -228.52334    90.83059
  E(xc)   -3985.78906 -3987.50177 -3986.58023    -0.69612    -0.38374     1.36490
  Local    2210.15249  2400.90424  2154.16331   285.79002   478.20243  -261.47225
  n-local -2665.83750 -2665.83750 -2665.83750     0.00000     0.00000     0.00000
  augment  1409.23445  1409.23445  1409.23445     0.00000     0.00000     0.00000
  Kinetic 10490.10778 10477.68636 10487.37053     1.41181    -4.05767    10.07111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.26059   -43.33653   -35.20249     2.88022     0.68933     4.27687
  in kB     -25.04765   -30.78446   -25.00637     2.04599     0.48967     3.03811
  external pressure =      -26.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.35 kB
  Total+kin.    -6.074     -10.718      -8.246       2.093       1.855       4.280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.44836756 eV

  energy  without entropy=    -1439.42606652  energy(sigma->0) =    -1439.44093388
 
 d Force =-0.3200218E+00[-0.457E+00,-0.183E+00]  d Energy =-0.3201842E+00 0.162E-03
 d Force =-0.3090122E+01[-0.500E+01,-0.119E+01]  d Ewald  =-0.3090906E+01 0.785E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.448368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.049680 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5422: real time    0.6975
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4629.94       4583.39

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4319: real time   15.8257


--------------------------------------- Iteration   3099(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0885
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7810: real time    3.7813
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9112: real time    3.9601

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3556434E+00  (-0.6238932E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.5051849 magnetization 

  free energy =  -0.143909268214E+04  energy without entropy=  -0.143906828935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3099(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1041
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6233: real time    3.6236
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.8227

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9808236E-02  (-0.1055278E-01)
 number of electron     896.0000086 magnetization 
 augmentation part      199.5034247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.2521  2.0958  1.9977  1.9977  1.5240  1.5240  1.2289  1.1202  1.1202  0.9424
  0.9424  0.8716  0.8716  0.6393  0.6393  0.6232  0.6232  0.7151  0.5991  0.5991
  0.4026  0.4026  0.2934  0.2934  0.5745  0.2724  0.3806  0.3806  0.3337  0.3337
  0.4611  0.4611  0.4092  0.4092  0.4021  0.4021  0.4524  0.3852  0.3852

  free energy =  -0.143910249038E+04  energy without entropy=  -0.143907800937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3099(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0769
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4639: real time    3.4643
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6074: real time    3.6363

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4483006E-03  (-0.6098409E-03)
 number of electron     896.0000086 magnetization 
 augmentation part      199.5021824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.3461  2.0530  2.0530  1.4579  1.4579  1.2740  1.1654  1.1654  1.0705  0.8965
  0.6351  0.6351  0.8004  0.7561  0.7561  0.6108  0.5773  0.5773  0.5072  0.5072
  0.4052  0.4052  0.3124  0.3124  0.4563  0.4563  0.3742  0.3742  0.2960  0.2960
  0.4067  0.4067  0.3403  0.3953  0.3770

  free energy =  -0.143910293868E+04  energy without entropy=  -0.143907864434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3099(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0847
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3625: real time    2.3628
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4259: real time    2.4750

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3696417E-04  (-0.7313632E-04)
 number of electron     896.0000086 magnetization 
 augmentation part      199.5021824 magnetization 

  free energy =  -0.143910297564E+04  energy without entropy=  -0.143907863244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0633: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.85930-17249.63971-17076.70506  -129.01609  -234.29665   154.51900
  Hartree  2614.40430  2538.30373  2627.05231  -145.18950  -224.26792    81.01013
  E(xc)   -3986.28902 -3987.81559 -3986.85662    -0.61517    -0.53650     1.14167
  Local    2205.21557  2410.77074  2146.71695   275.91455   464.71795  -241.61817
  n-local -2666.96160 -2666.96160 -2666.96160     0.00000     0.00000     0.00000
  augment  1409.16041  1409.16041  1409.16041     0.00000     0.00000     0.00000
  Kinetic 10491.44593 10480.24607 10488.64327     1.32509    -3.98701     9.62835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.51520   -41.56743   -34.58182     2.41888     1.62987     4.68097
  in kB     -24.51815   -29.52777   -24.56548     1.71827     1.15779     3.32517
  external pressure =      -26.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -7.61 kB
  Total+kin.    -5.375      -9.510      -7.944       1.584       2.225       4.328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.10297564 eV

  energy  without entropy=    -1439.07863244  energy(sigma->0) =    -1439.09486124
 
 d Force =-0.3451099E+00[-0.481E+00,-0.209E+00]  d Energy =-0.3453919E+00 0.282E-03
 d Force =-0.2991833E+01[-0.488E+01,-0.110E+01]  d Ewald  =-0.2992864E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1343


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.102976  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.704288 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5450: real time    0.6635
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4630.78       4586.20

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6790: real time   16.1086


--------------------------------------- Iteration   3100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0976
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8059: real time    3.8063
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9374: real time    3.9963

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3769143E+00  (-0.7015134E-02)
 number of electron     896.0000157 magnetization 
 augmentation part      199.5180948 magnetization 

  free energy =  -0.143872602441E+04  energy without entropy=  -0.143870059426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0794
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6578: real time    3.6581
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8333

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1063023E-01  (-0.1143343E-01)
 number of electron     896.0000157 magnetization 
 augmentation part      199.5172029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.3597  2.0907  2.0100  1.5354  1.5354  1.2352  1.2352  1.1566  1.1566  0.9559
  0.6479  0.6479  0.8001  0.8001  0.6725  0.6725  0.7359  0.6244  0.6244  0.5708
  0.4109  0.4109  0.2693  0.2693  0.3153  0.3153  0.3790  0.3790  0.4420  0.4420
  0.4001  0.4001  0.4139  0.4139  0.3926  0.3926  0.3505

  free energy =  -0.143873665464E+04  energy without entropy=  -0.143871143047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0856
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.4638: real time    3.4642
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5967: real time    3.6466

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4907758E-03  (-0.6591439E-03)
 number of electron     896.0000157 magnetization 
 augmentation part      199.5173643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.3591  2.1653  2.0125  1.5387  1.5387  1.2680  1.2680  1.1519  1.1519  0.9516
  0.6449  0.6449  0.8306  0.8306  0.7196  0.7196  0.7426  0.5880  0.5880  0.5755
  0.3688  0.3688  0.4638  0.4638  0.4759  0.4759  0.4281  0.4281  0.3583  0.3583
  0.3081  0.3081  0.3296  0.3296  0.3045  0.3795  0.3795  0.3753

  free energy =  -0.143873714541E+04  energy without entropy=  -0.143871183085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0729
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3487: real time    2.3489
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4225: real time    2.4502

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5118398E-04  (-0.7468501E-04)
 number of electron     896.0000157 magnetization 
 augmentation part      199.5173643 magnetization 

  free energy =  -0.143873719660E+04  energy without entropy=  -0.143871189347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.63228-17253.10829-17072.66292  -124.70734  -224.84651   143.42807
  Hartree  2617.17765  2534.61065  2630.18826  -139.84136  -220.44335    69.68108
  E(xc)   -3986.82234 -3988.16144 -3987.19236    -0.52344    -0.68068     0.92005
  Local    2201.51094  2418.72720  2140.44933   265.84166   452.34080  -218.02646
  n-local -2668.09768 -2668.09768 -2668.09768     0.00000     0.00000     0.00000
  augment  1409.07197  1409.07197  1409.07197     0.00000     0.00000     0.00000
  Kinetic 10492.63958 10482.97988 10490.07024     1.25867    -3.78022     9.08146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.78364   -39.60919   -33.80464     2.02819     2.59004     5.08421
  in kB     -23.99848   -28.13671   -24.01340     1.44074     1.83985     3.61161
  external pressure =      -25.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -6.79 kB
  Total+kin.    -4.670      -8.183      -7.529       1.111       2.613       4.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.73719660 eV

  energy  without entropy=    -1438.71189347  energy(sigma->0) =    -1438.72876222
 
 d Force =-0.3655875E+00[-0.501E+00,-0.230E+00]  d Energy =-0.3657790E+00 0.192E-03
 d Force =-0.2799145E+01[-0.467E+01,-0.927E+00]  d Ewald  =-0.2800400E+01 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1380


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.737197  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.338509 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5372: real time    0.7009
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4628.95       4586.06

    ORTHCH:  cpu time    0.2621: real time    0.2622
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.7310: real time   16.2085


--------------------------------------- Iteration   3101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0846
    SETDIJ:  cpu time    0.0260: real time    0.0273
     EDDAV:  cpu time    3.7868: real time    3.7871
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9172: real time    3.9629

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3921959E+00  (-0.7179069E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.5342223 magnetization 

  free energy =  -0.143834494951E+04  energy without entropy=  -0.143831896237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0771
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6830: real time    3.6833
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8145: real time    3.8554

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1069280E-01  (-0.1139357E-01)
 number of electron     896.0000193 magnetization 
 augmentation part      199.5354992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.3068  2.1787  1.9972  1.4954  1.4954  1.3313  1.1403  1.1403  0.9425  0.9425
  0.9079  0.6219  0.6219  0.8101  0.6586  0.6586  0.6941  0.4504  0.4504  0.5232
  0.5232  0.2992  0.2992  0.4070  0.4070  0.4584  0.4584  0.2984  0.4426  0.4426
  0.3582  0.3582  0.3358  0.3710  0.3710

  free energy =  -0.143835564232E+04  energy without entropy=  -0.143833006120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0922
    SETDIJ:  cpu time    0.0259: real time    0.0269
     EDDAV:  cpu time    3.3908: real time    3.3911
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5356: real time    3.5790

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.5260127E-03  (-0.6593452E-03)
 number of electron     896.0000193 magnetization 
 augmentation part      199.5340182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.3087  2.1801  1.9888  1.4838  1.4838  1.3523  1.1283  1.1283  1.0030  1.0030
  0.9350  0.9350  0.6226  0.6226  0.7741  0.6579  0.6579  0.4520  0.4520  0.5397
  0.5397  0.2906  0.2906  0.4005  0.4005  0.4756  0.4365  0.4365  0.4285  0.4285
  0.3456  0.3456  0.3076  0.3333  0.3716  0.3716

  free energy =  -0.143835616833E+04  energy without entropy=  -0.143833029213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4083: real time    2.4085
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4821: real time    2.5085

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4291604E-04  (-0.7859234E-04)
 number of electron     896.0000193 magnetization 
 augmentation part      199.5340182 magnetization 

  free energy =  -0.143835621125E+04  energy without entropy=  -0.143833054282E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.94681-17255.57184-17069.37635  -120.33031  -216.24344   130.22998
  Hartree  2619.15631  2531.91303  2632.86574  -134.50861  -216.81952    56.87839
  E(xc)   -3987.37300 -3988.52144 -3987.56459    -0.42886    -0.81192     0.70001
  Local    2199.28103  2424.69642  2135.39636   255.74009   440.82705  -190.79438
  n-local -2669.23388 -2669.23388 -2669.23388     0.00000     0.00000     0.00000
  augment  1409.00446  1409.00446  1409.00446     0.00000     0.00000     0.00000
  Kinetic 10493.74768 10485.83473 10491.64073     1.23341    -3.43944     8.45943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.99569   -37.51000   -32.89901     1.70573     3.51273     5.47342
  in kB     -23.43876   -26.64554   -23.37009     1.21168     2.49530     3.88809
  external pressure =      -24.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -5.90 kB
  Total+kin.    -3.909      -6.771      -7.019       0.677       2.986       4.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.35621125 eV

  energy  without entropy=    -1438.33054282  energy(sigma->0) =    -1438.34765510
 
 d Force =-0.3808719E+00[-0.516E+00,-0.246E+00]  d Energy =-0.3809853E+00 0.113E-03
 d Force =-0.2506712E+01[-0.436E+01,-0.652E+00]  d Ewald  =-0.2508182E+01 0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.356211  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.957524 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5506: real time    0.6548
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4626.00       4585.64

    ORTHCH:  cpu time    0.2576: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.7365: real time   16.0942


--------------------------------------- Iteration   3102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0751
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7644: real time    3.7793
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8956: real time    3.9444

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4009767E+00  (-0.6635890E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5553866 magnetization 

  free energy =  -0.143795519167E+04  energy without entropy=  -0.143792950108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0774
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6349: real time    3.6352
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7748: real time    3.8074

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1020825E-01  (-0.1088483E-01)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5551954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.3157  2.1673  1.9755  1.5011  1.5011  1.3149  1.3149  1.1600  1.1600  1.0466
  1.0466  0.6506  0.6506  0.8469  0.8469  0.6195  0.6195  0.6480  0.4678  0.4678
  0.3036  0.3036  0.4680  0.4680  0.4938  0.4938  0.4217  0.4217  0.4693  0.3069
  0.3775  0.3775  0.3397  0.3397  0.4029  0.4029  0.4100  0.3766

  free energy =  -0.143796539992E+04  energy without entropy=  -0.143793941546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0718
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4484: real time    3.4487
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5804: real time    3.6157

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4793958E-03  (-0.5992095E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5537412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.3283  2.1713  2.0127  1.5571  1.5571  1.3118  1.3118  1.2472  1.2472  1.0115
  1.0115  0.6580  0.6580  0.7973  0.7973  0.7276  0.6178  0.6178  0.4807  0.4807
  0.5656  0.4532  0.4532  0.3122  0.3122  0.5040  0.4860  0.4586  0.4586  0.4058
  0.4058  0.2845  0.3367  0.3367  0.3226  0.3767  0.3767  0.3859  0.3859

  free energy =  -0.143796587932E+04  energy without entropy=  -0.143793998462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1019
    SETDIJ:  cpu time    0.0250: real time    0.0278
     EDDAV:  cpu time    2.2763: real time    2.2765
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3442: real time    2.4080

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4227629E-04  (-0.6449272E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.5537412 magnetization 

  free energy =  -0.143796592159E+04  energy without entropy=  -0.143793985157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0655
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.73085-17257.14651-17066.90348  -115.82488  -208.51785   114.95774
  Hartree  2620.62594  2529.82971  2634.99661  -129.04491  -213.48480    42.70497
  E(xc)   -3987.93496 -3988.88658 -3987.97564    -0.32771    -0.93179     0.48506
  Local    2198.13457  2429.17788  2131.66489   245.38815   430.28012  -160.07352
  n-local -2670.35774 -2670.35774 -2670.35774     0.00000     0.00000     0.00000
  augment  1408.95540  1408.95540  1408.95540     0.00000     0.00000     0.00000
  Kinetic 10494.79008 10488.72045 10493.36913     1.22621    -2.98146     7.75985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.14905   -35.33887   -31.88231     1.41686     4.36422     5.83409
  in kB     -22.83734   -25.10326   -22.64786     1.00648     3.10016     4.14430
  external pressure =      -23.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -4.95 kB
  Total+kin.    -3.091      -5.325      -6.426       0.263       3.326       4.396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.96592159 eV

  energy  without entropy=    -1437.93985157  energy(sigma->0) =    -1437.95723159
 
 d Force =-0.3900969E+00[-0.524E+00,-0.256E+00]  d Energy =-0.3902897E+00 0.193E-03
 d Force =-0.2112424E+01[-0.395E+01,-0.275E+00]  d Ewald  =-0.2114061E+01 0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.965922  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.567234 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5560: real time    0.6696
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4626.42       4587.05

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5877: real time   16.0321


--------------------------------------- Iteration   3103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0870
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8133: real time    3.8136
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9453: real time    3.9912

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4034533E+00  (-0.6656478E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5754841 magnetization 

  free energy =  -0.143756242606E+04  energy without entropy=  -0.143753536664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0701
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6436: real time    3.6453
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.8109

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9798146E-02  (-0.1048687E-01)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5720074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.3670  2.1974  1.9227  1.6718  1.4318  1.4318  1.3886  1.0204  1.0204  0.8040
  0.8040  0.8581  0.8581  0.6168  0.6168  0.7000  0.7000  0.6696  0.3045  0.3045
  0.4497  0.4497  0.5153  0.5153  0.2730  0.2730  0.4073  0.4073  0.3593  0.3593
  0.4806  0.4209  0.4209  0.3591  0.3591  0.3739

  free energy =  -0.143757222421E+04  energy without entropy=  -0.143754535804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0772
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4568: real time    3.4571
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5986: real time    3.6264

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4540726E-03  (-0.5929586E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5735335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.3888  2.1318  1.9480  1.6699  1.6699  1.4146  1.4146  1.0581  1.0581  0.9314
  0.9314  0.8230  0.8230  0.5995  0.5995  0.6758  0.6758  0.6397  0.5601  0.5601
  0.4689  0.4689  0.3060  0.3060  0.2659  0.2659  0.3615  0.3615  0.3885  0.3885
  0.4262  0.4262  0.4287  0.4287  0.3668  0.3668  0.3622

  free energy =  -0.143757267828E+04  energy without entropy=  -0.143754582147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0683
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2987: real time    2.2989
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3613: real time    2.3949

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4095874E-04  (-0.7239363E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.5735335 magnetization 

  free energy =  -0.143757271924E+04  energy without entropy=  -0.143754581632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.93035-17257.94060-17065.29036  -111.13481  -201.68357    97.65710
  Hartree  2621.28591  2528.29318  2636.51369  -123.33966  -210.29410    27.19108
  E(xc)   -3988.51323 -3989.25583 -3988.42630    -0.21356    -1.02919     0.27892
  Local    2198.25487  2432.31702  2129.33577   234.62162   420.58175  -125.97620
  n-local -2671.45163 -2671.45163 -2671.45163     0.00000     0.00000     0.00000
  augment  1408.91337  1408.91337  1408.91337     0.00000     0.00000     0.00000
  Kinetic 10495.82012 10491.52707 10495.20853     1.20551    -2.45733     6.99352
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.25243   -33.22891   -30.82841     1.13911     5.11755     6.14442
  in kB     -22.20042   -23.60443   -21.89921     0.80917     3.63529     4.36474
  external pressure =      -22.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -3.99 kB
  Total+kin.    -2.223      -3.937      -5.800      -0.142       3.622       4.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.57271924 eV

  energy  without entropy=    -1437.54581632  energy(sigma->0) =    -1437.56375160
 
 d Force =-0.3930784E+00[-0.526E+00,-0.260E+00]  d Energy =-0.3932024E+00 0.124E-03
 d Force =-0.1618389E+01[-0.344E+01, 0.203E+00]  d Ewald  =-0.1620130E+01 0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.572719  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.174032 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5428: real time    0.6033
    FEWALD:  cpu time    0.0089: real time    0.0089

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4624.17       4587.33

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6617: real time   15.9605


--------------------------------------- Iteration   3104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1285
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8307: real time    3.8310
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9617: real time    4.0507

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4016200E+00  (-0.7581978E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5926471 magnetization 

  free energy =  -0.143717105833E+04  energy without entropy=  -0.143714307252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0817
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6440: real time    3.6443
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7906: real time    3.8201

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1106546E-01  (-0.1171701E-01)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5919278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.3507  2.2059  1.8868  1.7988  1.7988  1.3863  1.3863  1.2341  1.0272  1.0272
  0.9217  0.8357  0.8357  0.6468  0.6468  0.7691  0.7691  0.5402  0.5402  0.6127
  0.3074  0.3074  0.5224  0.5224  0.4091  0.4091  0.2694  0.2694  0.5067  0.4060
  0.4060  0.3549  0.3549  0.4239  0.4239  0.3538  0.3538  0.3722  0.3557

  free energy =  -0.143718212379E+04  energy without entropy=  -0.143715386893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0742
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4826: real time    3.4829
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6139: real time    3.6523

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5122702E-03  (-0.6598015E-03)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5916518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.0280  1.8046  1.8046  1.7517  1.5191  1.5191  1.5686  1.0294  1.0294  0.9630
  0.9630  0.9420  0.8001  0.6636  0.6636  0.4711  0.4711  0.5466  0.5466  0.2689
  0.2689  0.3937  0.3937  0.3310  0.3310  0.4300  0.4300  0.4535  0.4535  0.4007
  0.4007  0.3236  0.3481  0.3808  0.3742

  free energy =  -0.143718263606E+04  energy without entropy=  -0.143715462267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0690
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2616: real time    2.2619
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3265: real time    2.3597

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5859219E-04  (-0.7585257E-04)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5916518 magnetization 

  free energy =  -0.143718269466E+04  energy without entropy=  -0.143715463525E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.1983: real time    0.1984
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.51187-17258.04958-17064.56855  -106.21336  -195.73551    78.38817
  Hartree  2621.51653  2527.26190  2637.41493  -117.54694  -207.22355    10.44599
  E(xc)   -3989.10730 -3989.62946 -3988.91306    -0.08516    -1.10103     0.08104
  Local    2199.19616  2434.24700  2128.43564   223.59409   411.69146   -88.70840
  n-local -2672.52147 -2672.52147 -2672.52147     0.00000     0.00000     0.00000
  augment  1408.86076  1408.86076  1408.86076     0.00000     0.00000     0.00000
  Kinetic 10496.86719 10494.23106 10497.14154     1.12746    -1.89466     6.18433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.33148   -31.23127   -29.78168     0.87609     5.73671     6.39113
  in kB     -21.54621   -22.18539   -21.15566     0.62234     4.07512     4.53999
  external pressure =      -21.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -3.05 kB
  Total+kin.    -1.324      -2.645      -5.174      -0.528       3.853       4.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.18269466 eV

  energy  without entropy=    -1437.15463525  energy(sigma->0) =    -1437.17334152
 
 d Force =-0.3897995E+00[-0.521E+00,-0.258E+00]  d Energy =-0.3900246E+00 0.225E-03
 d Force =-0.1029437E+01[-0.284E+01, 0.778E+00]  d Ewald  =-0.1031258E+01 0.182E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.182695  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.784007 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5428: real time    0.6840
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4623.75       4587.61

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6669: real time   16.1105


--------------------------------------- Iteration   3105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0902
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7942: real time    3.7953
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9248: real time    3.9752

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3886880E+00  (-0.5136577E-02)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6108309 magnetization 

  free energy =  -0.143679394805E+04  energy without entropy=  -0.143676431995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0856
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6443: real time    3.6446
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7758: real time    3.8252

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7550715E-02  (-0.8233363E-02)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6129097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0834  1.8290  1.8290  1.7906  1.5255  1.5255  1.5630  1.0479  1.0479  1.0293
  1.0293  0.9512  0.7488  0.7488  0.8307  0.4705  0.4705  0.5457  0.5457  0.5248
  0.5248  0.3999  0.3999  0.2827  0.2827  0.3216  0.3216  0.2954  0.4246  0.4246
  0.4590  0.3331  0.4158  0.4158  0.3880  0.3880  0.3802

  free energy =  -0.143680149876E+04  energy without entropy=  -0.143677222452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0727
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4295: real time    3.4298
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5593: real time    3.5968

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3686918E-03  (-0.4667431E-03)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6122276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1584  1.8228  1.8228  1.7987  1.5356  1.5356  1.5796  1.0665  1.0665  1.0492
  1.0492  0.9052  0.8677  0.7562  0.7562  0.6309  0.6309  0.4533  0.4533  0.5380
  0.5380  0.4483  0.4483  0.3997  0.3997  0.2733  0.2942  0.2942  0.3202  0.3202
  0.3824  0.3824  0.3177  0.4363  0.4363  0.4023  0.4023  0.3995

  free energy =  -0.143680186746E+04  energy without entropy=  -0.143677234357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0789
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2587: real time    2.2590
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3360: real time    2.3657

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3873606E-04  (-0.5470809E-04)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6122276 magnetization 

  free energy =  -0.143680190619E+04  energy without entropy=  -0.143677255405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.2057: real time    0.2057
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.45915-17257.55617-17064.75569  -101.02603  -190.64945    57.22707
  Hartree  2621.22800  2526.67961  2637.79573  -111.79238  -204.27060    -7.26386
  E(xc)   -3989.70472 -3989.98956 -3989.41184     0.06070    -1.14292    -0.10566
  Local    2201.07625  2435.14396  2128.94527   212.40457   403.61978   -48.68424
  n-local -2673.59069 -2673.59069 -2673.59069     0.00000     0.00000     0.00000
  augment  1408.83247  1408.83247  1408.83247     0.00000     0.00000     0.00000
  Kinetic 10497.98231 10496.78616 10499.12169     0.95264    -1.31537     5.35974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.26699   -29.32569   -28.69452     0.59950     6.24143     6.53305
  in kB     -20.79005   -20.83175   -20.38339     0.42586     4.43365     4.64081
  external pressure =      -20.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -2.09 kB
  Total+kin.    -0.313      -1.432      -4.511      -0.912       4.039       4.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.80190619 eV

  energy  without entropy=    -1436.77255405  energy(sigma->0) =    -1436.79212215
 
 d Force =-0.3805615E+00[-0.511E+00,-0.250E+00]  d Energy =-0.3807885E+00 0.227E-03
 d Force =-0.3571477E+00[-0.215E+01, 0.144E+01]  d Ewald  =-0.3589667E+00 0.182E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1494


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.801906  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.403219 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5503: real time    0.6324
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4619.67       4590.70

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5927: real time   15.9609


--------------------------------------- Iteration   3106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0901
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.7941: real time    3.7945
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9277: real time    3.9786

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3739868E+00  (-0.5157073E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6349116 magnetization 

  free energy =  -0.143642788063E+04  energy without entropy=  -0.143639777179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0786
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6680: real time    3.6683
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7997: real time    3.8403

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7703229E-02  (-0.8339614E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6311279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.1559  1.8880  1.8880  1.5860  1.3322  1.3322  1.0727  1.0727  1.0142  1.0142
  0.9780  0.9780  0.7021  0.7021  0.7421  0.7421  0.5371  0.5371  0.3955  0.3955
  0.2143  0.2467  0.4415  0.4415  0.4639  0.4639  0.4585  0.4430  0.4430  0.3419
  0.3419  0.3441  0.3441  0.3005  0.3168

  free energy =  -0.143643558386E+04  energy without entropy=  -0.143640530322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0851
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4190: real time    3.4193
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5493: real time    3.5992

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3425322E-03  (-0.4617117E-03)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6334013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  2.1546  1.8828  1.8828  1.6864  1.3434  1.3434  1.1764  1.1764  1.0353  1.0353
  0.9252  0.9252  0.7258  0.7258  0.7225  0.7225  0.5174  0.5174  0.3958  0.3958
  0.2146  0.5038  0.5038  0.4298  0.4298  0.4532  0.4532  0.2513  0.3411  0.3411
  0.3072  0.3289  0.3289  0.3781  0.4123  0.4123

  free energy =  -0.143643592639E+04  energy without entropy=  -0.143640577677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0631: real time    0.1134
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    2.2236: real time    2.2242
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3152: real time    2.3667

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3515021E-04  (-0.5002235E-04)
 number of electron     896.0000360 magnetization 
 augmentation part      199.6334013 magnetization 

  free energy =  -0.143643596154E+04  energy without entropy=  -0.143640576586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.77081-17256.52613-17065.85256   -95.55464  -186.38305    34.26857
  Hartree  2620.24285  2526.74508  2637.49123  -105.86265  -201.42252   -25.99226
  E(xc)   -3990.30192 -3990.33123 -3989.91613     0.22589    -1.15380    -0.28343
  Local    2204.04748  2434.87924  2131.03110   200.83062   396.32318    -5.97591
  n-local -2674.66161 -2674.66161 -2674.66161     0.00000     0.00000     0.00000
  augment  1408.83515  1408.83515  1408.83515     0.00000     0.00000     0.00000
  Kinetic 10499.18234 10499.16989 10501.11257     0.64147    -0.73977     4.56453
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.05800   -27.52109   -27.59172     0.28069     6.62403     6.58150
  in kB     -19.93123   -19.54983   -19.60001     0.19939     4.70544     4.67522
  external pressure =      -19.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -1.11 kB
  Total+kin.     0.809      -0.304      -3.828      -1.309       4.177       4.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.43596154 eV

  energy  without entropy=    -1436.40576586  energy(sigma->0) =    -1436.42589632
 
 d Force =-0.3658700E+00[-0.496E+00,-0.236E+00]  d Energy =-0.3659447E+00 0.747E-04
 d Force = 0.3803762E+00[-0.141E+01, 0.217E+01]  d Ewald  = 0.3786218E+00 0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.435962  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.037274 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5424: real time    0.6451
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4620.09       4590.00

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5725: real time   15.9809


--------------------------------------- Iteration   3107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0773
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7884: real time    3.7887
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9203: real time    3.9564

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3538576E+00  (-0.4749556E-02)
 number of electron     896.0000425 magnetization 
 augmentation part      199.6556111 magnetization 

  free energy =  -0.143608206877E+04  energy without entropy=  -0.143605221603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0782
    SETDIJ:  cpu time    0.0259: real time    0.0270
     EDDAV:  cpu time    3.6271: real time    3.6279
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7603: real time    3.8031

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7186223E-02  (-0.7818915E-02)
 number of electron     896.0000425 magnetization 
 augmentation part      199.6517139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.1428  1.9044  1.9044  1.5023  1.5023  1.3750  1.1870  1.1870  1.1037  1.1037
  0.9836  0.9836  0.7616  0.7616  0.7191  0.7191  0.5593  0.5593  0.3920  0.3920
  0.5384  0.5384  0.5363  0.4890  0.4890  0.2508  0.2508  0.4352  0.4352  0.3738
  0.3738  0.3543  0.3543  0.3209  0.3209  0.4122  0.3586  0.3586

  free energy =  -0.143608925500E+04  energy without entropy=  -0.143605939485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0784
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3446: real time    3.3449
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4747: real time    3.5189

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3484160E-03  (-0.4266509E-03)
 number of electron     896.0000425 magnetization 
 augmentation part      199.6528568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.1599  1.8968  1.8968  1.6636  1.3973  1.3973  1.1414  1.1414  1.1872  1.1872
  0.9732  0.9732  0.7941  0.7941  0.6400  0.6400  0.7149  0.7149  0.5184  0.5184
  0.3932  0.3932  0.5354  0.5354  0.2454  0.2454  0.4928  0.4928  0.4095  0.4095
  0.3543  0.3543  0.3971  0.3971  0.3210  0.3210  0.3474  0.3474  0.4151

  free energy =  -0.143608960341E+04  energy without entropy=  -0.143605964092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0949
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.1523: real time    2.1525
       DOS:  cpu time    0.0019: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.2184: real time    2.2769

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3455731E-04  (-0.4629904E-04)
 number of electron     896.0000425 magnetization 
 augmentation part      199.6528568 magnetization 

  free energy =  -0.143608963797E+04  energy without entropy=  -0.143605971123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.45904-17255.00773-17067.84388   -89.79774  -182.87748     9.62784
  Hartree  2618.52900  2527.16646  2636.57055   -99.90173  -198.56382   -45.43591
  E(xc)   -3990.89791 -3990.66185 -3990.42351     0.41527    -1.13263    -0.45040
  Local    2207.96361  2433.62416  2134.47427   189.05774   389.63177    38.95168
  n-local -2675.70465 -2675.70465 -2675.70465     0.00000     0.00000     0.00000
  augment  1408.83506  1408.83506  1408.83506     0.00000     0.00000     0.00000
  Kinetic 10500.45052 10501.40991 10503.07639     0.16295    -0.16532     3.83918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.91489   -25.97012   -26.64725    -0.06350     6.89251     6.53239
  in kB     -19.11921   -18.44809   -18.92909    -0.04511     4.89615     4.64034
  external pressure =      -18.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -0.24 kB
  Total+kin.     1.887       0.634      -3.246      -1.704       4.277       3.950


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.08963797 eV

  energy  without entropy=    -1436.05971123  energy(sigma->0) =    -1436.07966239
 
 d Force =-0.3462368E+00[-0.476E+00,-0.217E+00]  d Energy =-0.3463236E+00 0.868E-04
 d Force = 0.1162854E+01[-0.629E+00, 0.295E+01]  d Ewald  = 0.1161229E+01 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.089638  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.690951 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5414: real time    0.6485
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4620.94       4591.97

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3521: real time   15.7518


--------------------------------------- Iteration   3108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.1061
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7200: real time    3.7203
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0601
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8568: real time    3.9191

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3299092E+00  (-0.3880555E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6713182 magnetization 

  free energy =  -0.143575969425E+04  energy without entropy=  -0.143573093766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0926
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6351: real time    3.6355
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0604
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7848: real time    3.8237

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6331775E-02  (-0.6953010E-02)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6709563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1547  1.8743  1.8743  1.7977  1.2773  1.2773  1.2276  1.1671  1.1671  0.9399
  0.9399  0.8629  0.8629  0.7436  0.7229  0.5574  0.5574  0.4382  0.4382  0.5624
  0.4613  0.4613  0.5083  0.5083  0.2931  0.2931  0.3514  0.3514  0.3547  0.3547
  0.3130  0.3959  0.3959  0.4135  0.4135  0.3413

  free energy =  -0.143576602602E+04  energy without entropy=  -0.143573743047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0873
    SETDIJ:  cpu time    0.0254: real time    0.0272
     EDDAV:  cpu time    3.3079: real time    3.3084
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4381: real time    3.4916

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2879293E-03  (-0.3728037E-03)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6710372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1703  1.8671  1.8671  1.8013  1.3726  1.2686  1.2686  1.1322  1.1322  0.9591
  0.9591  0.8799  0.8799  0.7335  0.7335  0.5635  0.5635  0.4427  0.4427  0.6040
  0.4857  0.4857  0.3373  0.3373  0.5055  0.5055  0.3187  0.3187  0.4822  0.3797
  0.3797  0.3121  0.3274  0.3274  0.3990  0.3990  0.3973

  free energy =  -0.143576631395E+04  energy without entropy=  -0.143573763132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0666
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1367: real time    2.1369
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2011: real time    2.2313

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1566390E-04  (-0.4275419E-04)
 number of electron     896.0000327 magnetization 
 augmentation part      199.6710372 magnetization 

  free energy =  -0.143576632961E+04  energy without entropy=  -0.143573763760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0454
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.54532-17253.03373-17070.69386   -83.77179  -180.05887   -16.55705
  Hartree  2616.41719  2527.84390  2635.13520   -93.87167  -195.82159   -65.55477
  E(xc)   -3991.48443 -3990.97341 -3990.92299     0.63069    -1.07947    -0.60660
  Local    2212.59732  2431.65117  2139.23939   177.08044   383.64082    85.88593
  n-local -2676.72713 -2676.72713 -2676.72713     0.00000     0.00000     0.00000
  augment  1408.83667  1408.83667  1408.83667     0.00000     0.00000     0.00000
  Kinetic 10501.73501 10503.48422 10504.93498    -0.50299     0.40156     3.21021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.80216   -24.54979   -25.82922    -0.43530     7.08245     6.37773
  in kB     -18.32878   -17.43914   -18.34800    -0.30922     5.03107     4.53047
  external pressure =      -18.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      0.56 kB
  Total+kin.     2.944       1.470      -2.743      -2.095       4.364       3.747


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76632961 eV

  energy  without entropy=    -1435.73763760  energy(sigma->0) =    -1435.75676561
 
 d Force =-0.3231695E+00[-0.453E+00,-0.193E+00]  d Energy =-0.3233084E+00 0.139E-03
 d Force = 0.1963731E+01[ 0.165E+00, 0.376E+01]  d Ewald  = 0.1962284E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1586


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.766330  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.367642 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5475: real time    0.6556
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4621.22       4591.69

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2801: real time   15.7070


--------------------------------------- Iteration   3109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.1133
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7523: real time    3.7527
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    3.9563

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3042339E+00  (-0.3623230E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6913791 magnetization 

  free energy =  -0.143546208004E+04  energy without entropy=  -0.143543505433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0848
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6632: real time    3.6636
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8438

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5910733E-02  (-0.6571785E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6920820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.1848  1.9400  1.9400  1.6720  1.4660  1.3541  1.3541  1.1494  1.1494  1.0041
  1.0041  0.9900  0.9900  0.7934  0.7934  0.7445  0.5748  0.5748  0.3358  0.3358
  0.4198  0.4198  0.4640  0.4640  0.5083  0.5083  0.2925  0.2925  0.5120  0.4718
  0.4718  0.3993  0.3993  0.3291  0.3291  0.3954  0.3954  0.3664  0.3664

  free energy =  -0.143546799078E+04  energy without entropy=  -0.143544075950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0985
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.3189: real time    3.3193
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4503: real time    3.5138

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2450906E-03  (-0.3612551E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6914545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.0471  2.0471  1.6949  1.6949  1.3899  1.3899  1.1780  1.1780  1.0102  1.0102
  0.8354  0.8354  0.7802  0.7802  0.6475  0.6475  0.5589  0.5589  0.4218  0.4218
  0.3556  0.3556  0.4321  0.4321  0.4861  0.3176  0.3176  0.3139  0.3139  0.3489
  0.3489  0.4227  0.4227  0.3961  0.3961

  free energy =  -0.143546823587E+04  energy without entropy=  -0.143544118853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0850
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1760: real time    2.1762
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2390: real time    2.2902

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1743862E-04  (-0.4385050E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.6914545 magnetization 

  free energy =  -0.143546825331E+04  energy without entropy=  -0.143544115933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.05519-17250.62103-17074.34945   -77.50957  -177.84140   -44.12564
  Hartree  2613.84715  2529.21430  2632.86424   -88.00743  -193.09605   -85.91493
  E(xc)   -3992.05404 -3991.26346 -3991.40394     0.86738    -0.99979    -0.75040
  Local    2218.05307  2428.48086  2145.62194   165.15304   378.16543   134.20316
  n-local -2677.75250 -2677.75250 -2677.75250     0.00000     0.00000     0.00000
  augment  1408.85169  1408.85169  1408.85169     0.00000     0.00000     0.00000
  Kinetic 10503.04953 10505.44309 10506.69865    -1.33407     0.98425     2.69860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.69177   -23.27852   -25.10086    -0.83065     7.21244     6.11078
  in kB     -17.54000   -16.53609   -17.83060    -0.59006     5.12342     4.34084
  external pressure =      -17.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      1.30 kB
  Total+kin.     3.993       2.194      -2.289      -2.477       4.450       3.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46825331 eV

  energy  without entropy=    -1435.44115933  energy(sigma->0) =    -1435.45922198
 
 d Force =-0.2978542E+00[-0.428E+00,-0.168E+00]  d Energy =-0.2980763E+00 0.222E-03
 d Force = 0.2753864E+01[ 0.942E+00, 0.457E+01]  d Ewald  = 0.2752632E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.468253  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.069566 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5336: real time    0.6457
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4623.33       4592.11

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3355: real time   15.8065


--------------------------------------- Iteration   3110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0745
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    3.7207: real time    3.7211
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.8871

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2779819E+00  (-0.3822402E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.7109918 magnetization 

  free energy =  -0.143519025395E+04  energy without entropy=  -0.143516336350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0808
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6667: real time    3.6672
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8014: real time    3.8422

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5837830E-02  (-0.6510857E-02)
 number of electron     895.9999827 magnetization 
 augmentation part      199.7062109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.0014  2.0014  1.7304  1.7304  1.6846  1.3742  1.2008  1.2008  1.0430  1.0430
  0.8379  0.8379  0.8678  0.8678  0.6961  0.6961  0.5727  0.5727  0.4660  0.4660
  0.3518  0.3518  0.4422  0.4422  0.2553  0.4891  0.4891  0.3174  0.3174  0.3297
  0.3297  0.4000  0.4000  0.3951  0.3951  0.4462  0.4207

  free energy =  -0.143519609178E+04  energy without entropy=  -0.143516952264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0743
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.2806: real time    3.2813
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4097: real time    3.4511

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2646108E-03  (-0.3443438E-03)
 number of electron     895.9999827 magnetization 
 augmentation part      199.7074008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  1.9656  1.9656  1.7533  1.7533  1.7348  1.6075  1.1977  1.1977  1.0567  1.0567
  0.8516  0.8516  0.8858  0.8858  0.7022  0.7022  0.5311  0.5311  0.3753  0.3753
  0.4105  0.4105  0.5475  0.5475  0.5009  0.5009  0.3148  0.3148  0.2883  0.2965
  0.2965  0.3793  0.3793  0.4741  0.4741  0.4129  0.4129  0.3864

  free energy =  -0.143519635639E+04  energy without entropy=  -0.143516988649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0767
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1208: real time    2.1210
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1980: real time    2.2242

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2153167E-04  (-0.4099797E-04)
 number of electron     895.9999827 magnetization 
 augmentation part      199.7074008 magnetization 

  free energy =  -0.143519637792E+04  energy without entropy=  -0.143516991294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5675: real time    0.5678
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0445
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.01460-17247.77087-17078.73788   -71.05834  -176.13155   -72.89356
  Hartree  2610.68616  2531.01626  2630.19571   -82.09827  -190.48803  -106.86421
  E(xc)   -3992.60339 -3991.53784 -3991.86725     1.12210    -0.89466    -0.88081
  Local    2224.40048  2424.37303  2153.06051   153.06572   373.22728   184.08096
  n-local -2678.71635 -2678.71635 -2678.71635     0.00000     0.00000     0.00000
  augment  1408.85885  1408.85885  1408.85885     0.00000     0.00000     0.00000
  Kinetic 10504.28108 10507.27043 10508.28579    -2.28741     1.56816     2.31310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.73926   -22.13798   -24.55210    -1.25620     7.28121     5.75548
  in kB     -16.86338   -15.72589   -17.44079    -0.89235     5.17227     4.08845
  external pressure =      -16.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.93 kB
  Total+kin.     4.921       2.821      -1.948      -2.854       4.534       3.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.19637792 eV

  energy  without entropy=    -1435.16991294  energy(sigma->0) =    -1435.18755626
 
 d Force =-0.2717689E+00[-0.402E+00,-0.141E+00]  d Energy =-0.2718754E+00 0.107E-03
 d Force = 0.3498715E+01[ 0.167E+01, 0.533E+01]  d Ewald  = 0.3497709E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.196378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.797691 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5276: real time    0.6224
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4620.52       4594.92

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.1940: real time   15.5490


--------------------------------------- Iteration   3111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0762
    SETDIJ:  cpu time    0.0261: real time    0.0277
     EDDAV:  cpu time    3.7001: real time    3.7004
       DOS:  cpu time    0.0020: real time    0.0044
    CHARGE:  cpu time    0.0583: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8268: real time    3.8706

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2546882E+00  (-0.4684668E-02)
 number of electron     895.9999554 magnetization 
 augmentation part      199.7252595 magnetization 

  free energy =  -0.143494166824E+04  energy without entropy=  -0.143491376674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0718
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6474: real time    3.6478
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7897: real time    3.8143

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7722902E-02  (-0.8362860E-02)
 number of electron     895.9999554 magnetization 
 augmentation part      199.7240215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  1.9969  1.9969  1.9362  1.5683  1.5683  1.5952  1.1695  1.1695  1.1211  1.1211
  0.8638  0.8638  0.6296  0.6296  0.6770  0.6770  0.4941  0.4941  0.4275  0.4275
  0.5040  0.5040  0.4788  0.3343  0.3343  0.4056  0.4056  0.3457  0.3457  0.2889
  0.3670  0.3670  0.3545  0.3222  0.3222

  free energy =  -0.143494939114E+04  energy without entropy=  -0.143492137428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4144: real time    3.4147
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5532: real time    3.5803

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3465994E-03  (-0.4683514E-03)
 number of electron     895.9999554 magnetization 
 augmentation part      199.7243549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.0220  2.0220  1.9502  1.6789  1.5463  1.5463  1.2702  1.2702  1.0669  1.0669
  0.8350  0.8350  0.7584  0.7584  0.6311  0.6311  0.4886  0.4886  0.5523  0.5523
  0.4370  0.4370  0.4621  0.4621  0.4680  0.3323  0.3323  0.3683  0.3683  0.2794
  0.3449  0.3449  0.3842  0.3180  0.3445  0.3445

  free energy =  -0.143494973774E+04  energy without entropy=  -0.143492177412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0805
    SETDIJ:  cpu time    0.0254: real time    0.0262
     EDDAV:  cpu time    2.2350: real time    2.2352
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2972: real time    2.3440

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.1452281E-05  (-0.5304572E-04)
 number of electron     895.9999554 magnetization 
 augmentation part      199.7243549 magnetization 

  free energy =  -0.143494973629E+04  energy without entropy=  -0.143492171388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0399: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17127.44792-17244.47588-17083.76715   -64.48011  -174.83406  -102.65464
  Hartree  2606.81303  2533.20733  2626.99920   -76.32518  -187.75676  -127.89968
  E(xc)   -3993.11609 -3991.78182 -3992.29602     1.38631    -0.76885    -0.99586
  Local    2231.76594  2419.34651  2161.60756   141.02807   368.50109   234.79613
  n-local -2679.61970 -2679.61970 -2679.61970     0.00000     0.00000     0.00000
  augment  1408.88551  1408.88551  1408.88551     0.00000     0.00000     0.00000
  Kinetic 10505.48202 10508.98260 10509.70973    -3.29894     2.15642     2.03203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.86868   -21.08693   -24.11235    -1.68984     7.29784     5.27798
  in kB     -16.24496   -14.97928   -17.12841    -1.20039     5.18408     3.74925
  external pressure =      -16.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.50 kB
  Total+kin.     5.775       3.381      -1.667      -3.209       4.617       2.922


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.94973629 eV

  energy  without entropy=    -1434.92171388  energy(sigma->0) =    -1434.94039549
 
 d Force =-0.2466018E+00[-0.378E+00,-0.115E+00]  d Energy =-0.2466416E+00 0.398E-04
 d Force = 0.4167931E+01[ 0.231E+01, 0.603E+01]  d Ewald  = 0.4167170E+01 0.761E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.949736  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.551049 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5306: real time    0.7331
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4624.45       4591.55

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4258: real time   15.9119


--------------------------------------- Iteration   3112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1107
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6901: real time    3.6904
       DOS:  cpu time    0.0019: real time    1.5651
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0026: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8179: real time    5.4554

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2312996E+00  (-0.4987295E-02)
 number of electron     895.9999372 magnetization 
 augmentation part      199.7413651 magnetization 

  free energy =  -0.143471843814E+04  energy without entropy=  -0.143468548203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.3791
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6133: real time    3.6136
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7399: real time    4.0864

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7286872E-02  (-0.7920958E-02)
 number of electron     895.9999372 magnetization 
 augmentation part      199.7394470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1042  2.1042  1.8109  1.6027  1.6027  1.4192  1.3289  1.3289  1.2060  1.2060
  0.8543  0.8543  0.8576  0.8576  0.6603  0.6603  0.6588  0.6588  0.4382  0.4382
  0.4949  0.4949  0.3357  0.3357  0.4156  0.4156  0.2690  0.4689  0.4069  0.4069
  0.3523  0.3523  0.3225  0.3225  0.3678  0.3678  0.3885  0.4212

  free energy =  -0.143472572501E+04  energy without entropy=  -0.143469263737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0782
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4327: real time    3.4330
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5705: real time    3.6050

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3112712E-03  (-0.4652248E-03)
 number of electron     895.9999372 magnetization 
 augmentation part      199.7396069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1146  2.1146  1.8526  1.5860  1.5860  1.4101  1.2906  1.2906  1.1548  1.1548
  0.9885  0.9885  0.8207  0.8207  0.7392  0.7392  0.6278  0.6278  0.4856  0.4856
  0.5246  0.4640  0.4640  0.4299  0.4299  0.3519  0.3519  0.2733  0.4065  0.4065
  0.3358  0.3358  0.3091  0.3091  0.3903  0.3903  0.3567  0.3922  0.3734

  free energy =  -0.143472603628E+04  energy without entropy=  -0.143469325306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.3667
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2055: real time    2.2057
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2823: real time    2.5995

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1024344E-04  (-0.5599609E-04)
 number of electron     895.9999372 magnetization 
 augmentation part      199.7396069 magnetization 

  free energy =  -0.143472604653E+04  energy without entropy=  -0.143469315821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.37512-17240.71565-17089.33250   -57.84810  -173.85541  -133.18478
  Hartree  2602.55688  2535.57018  2623.51585   -70.67356  -185.15441  -148.98728
  E(xc)   -3993.58221 -3991.99485 -3992.68518     1.65464    -0.62615    -1.09152
  Local    2239.90578  2413.63405  2170.96695   129.06995   364.19460   286.11268
  n-local -2680.45942 -2680.45942 -2680.45942     0.00000     0.00000     0.00000
  augment  1408.94770  1408.94770  1408.94770     0.00000     0.00000     0.00000
  Kinetic 10506.59064 10510.60635 10510.95418    -4.31330     2.73689     1.83404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.04723   -20.04313   -23.72389    -2.11037     7.29552     4.68313
  in kB     -15.66143   -14.23780   -16.85246    -1.49912     5.18243     3.32670
  external pressure =      -15.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.04 kB
  Total+kin.     6.576       3.935      -1.404      -3.529       4.719       2.561


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.72604653 eV

  energy  without entropy=    -1434.69315821  energy(sigma->0) =    -1434.71508376
 
 d Force =-0.2233320E+00[-0.356E+00,-0.910E-01]  d Energy =-0.2236898E+00 0.358E-03
 d Force = 0.4733003E+01[ 0.284E+01, 0.662E+01]  d Ewald  = 0.4732447E+01 0.556E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.726047  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.327359 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5254: real time    0.5930
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4620.94       4592.25

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3472: real time   17.8374


--------------------------------------- Iteration   3113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0776
    SETDIJ:  cpu time    0.0240: real time    0.0250
     EDDAV:  cpu time    3.6586: real time    3.6589
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7896: real time    3.8286

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2090975E+00  (-0.4497049E-02)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7574517 magnetization 

  free energy =  -0.143451693880E+04  energy without entropy=  -0.143447500186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6343: real time    3.6366
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7773: real time    3.8051

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5999427E-02  (-0.6681590E-02)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7539439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.1302  2.1302  1.7537  1.7537  1.3921  1.3921  1.3360  1.3360  1.0777  1.0462
  1.0462  0.5539  0.5539  0.7196  0.7196  0.7701  0.5681  0.5681  0.3164  0.3164
  0.4905  0.4905  0.4291  0.4291  0.2764  0.2764  0.3935  0.3935  0.4222  0.4222
  0.3508  0.3508  0.3385  0.4003  0.3731  0.3731

  free energy =  -0.143452293823E+04  energy without entropy=  -0.143448153294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0738
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.3681: real time    3.3686
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time    3.5049: real time    3.5472

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2469369E-03  (-0.3923018E-03)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7548263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.1542  2.1542  1.8330  1.6732  1.4914  1.4914  1.2487  1.2487  1.1055  1.0190
  1.0190  0.7913  0.7913  0.6006  0.6006  0.7772  0.6046  0.5224  0.5224  0.3601
  0.3601  0.4877  0.4877  0.4286  0.4286  0.2736  0.2736  0.3988  0.3988  0.4203
  0.4203  0.3285  0.3285  0.3781  0.3781  0.3407  0.3407

  free energy =  -0.143452318517E+04  energy without entropy=  -0.143448146542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0784
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.1615: real time    2.1618
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2398: real time    2.2686

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2726345E-04  (-0.4713469E-04)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7548263 magnetization 

  free energy =  -0.143452321243E+04  energy without entropy=  -0.143448153544E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1975: real time    0.1976
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17133.81233-17236.46559-17095.31642   -51.24652  -173.10789  -164.24196
  Hartree  2597.87338  2538.38798  2619.71112   -65.33003  -182.61527  -169.99031
  E(xc)   -3994.00841 -3992.18242 -3993.04193     1.92072    -0.46775    -1.16448
  Local    2248.84257  2406.95593  2181.08620   117.41934   360.19253   337.71844
  n-local -2681.24618 -2681.24618 -2681.24618     0.00000     0.00000     0.00000
  augment  1409.02478  1409.02478  1409.02478     0.00000     0.00000     0.00000
  Kinetic 10507.61783 10512.11219 10511.99829    -5.25747     3.29528     1.69179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.33984   -19.04479   -23.41561    -2.49397     7.29690     4.01349
  in kB     -15.15893   -13.52862   -16.63347    -1.77161     5.18341     2.85101
  external pressure =      -15.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.52 kB
  Total+kin.     7.272       4.459      -1.177      -3.797       4.851       2.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.52321243 eV

  energy  without entropy=    -1434.48153544  energy(sigma->0) =    -1434.50932010
 
 d Force =-0.2026391E+00[-0.336E+00,-0.695E-01]  d Energy =-0.2028341E+00 0.195E-03
 d Force = 0.5171438E+01[ 0.325E+01, 0.710E+01]  d Ewald  = 0.5171087E+01 0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1173


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.523212  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.124525 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5234: real time    0.5958
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4621.08       4591.69

    ORTHCH:  cpu time    0.2510: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2489: real time   15.5687


--------------------------------------- Iteration   3114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1535
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.7100: real time    3.7103
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8360: real time    3.9537

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1932719E+00  (-0.5466294E-02)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7710887 magnetization 

  free energy =  -0.143432991326E+04  energy without entropy=  -0.143427640993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0724
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6739: real time    3.6743
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8014: real time    3.8433

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7906221E-02  (-0.8606355E-02)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7675556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1753  2.1753  1.7231  1.7231  1.5088  1.5088  1.3115  1.3115  1.0624  1.0624
  1.0214  1.0214  0.9657  0.8180  0.6672  0.6672  0.4713  0.4713  0.1709  0.6063
  0.4304  0.4304  0.4935  0.4935  0.5057  0.2942  0.2942  0.4026  0.4026  0.3817
  0.3817  0.4302  0.4302  0.3129  0.3383  0.3383  0.3735  0.3735  0.3728

  free energy =  -0.143433781948E+04  energy without entropy=  -0.143428413649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0848
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3987: real time    3.3990
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5367: real time    3.5779

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3178497E-03  (-0.4731753E-03)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7682156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  2.0056  2.0056  1.7242  1.7242  1.3602  1.3602  1.1371  1.1371  1.1908  1.1908
  1.0514  0.8417  0.4422  0.4422  0.6132  0.6132  0.5646  0.5646  0.3920  0.3920
  0.4866  0.4866  0.5103  0.2176  0.4124  0.4124  0.2804  0.2804  0.3639  0.3639
  0.3268  0.3935  0.3935  0.4135  0.3782

  free energy =  -0.143433813733E+04  energy without entropy=  -0.143428464079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2175: real time    2.2178
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2902: real time    2.3136

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2870753E-04  (-0.5340393E-04)
 number of electron     895.9999490 magnetization 
 augmentation part      199.7682156 magnetization 

  free energy =  -0.143433816604E+04  energy without entropy=  -0.143428455050E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.1968: real time    0.1969
    FORCOR:  cpu time    0.0626: real time    0.0627
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.76945-17231.69431-17101.59606   -44.76865  -172.51425  -195.57111
  Hartree  2592.48328  2541.61853  2615.44600   -60.29149  -180.10963  -190.63247
  E(xc)   -3994.39415 -3992.34704 -3993.37163     2.17957    -0.29781    -1.21177
  Local    2258.79565  2399.20624  2191.86414   106.13869   356.41599   389.11342
  n-local -2682.00792 -2682.00792 -2682.00792     0.00000     0.00000     0.00000
  augment  1409.10157  1409.10157  1409.10157     0.00000     0.00000     0.00000
  Kinetic 10508.57348 10513.54654 10512.92069    -6.09572     3.82169     1.56864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.84902   -18.20787   -23.27469    -2.83759     7.31598     3.26671
  in kB     -14.81027   -12.93411   -16.53337    -2.01571     5.19697     2.32054
  external pressure =      -14.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.87 kB
  Total+kin.     7.787       4.871      -1.048      -4.012       5.016       1.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.33816604 eV

  energy  without entropy=    -1434.28455050  energy(sigma->0) =    -1434.32029419
 
 d Force =-0.1847375E+00[-0.319E+00,-0.508E-01]  d Energy =-0.1850464E+00 0.309E-03
 d Force = 0.5465283E+01[ 0.350E+01, 0.743E+01]  d Ewald  = 0.5465119E+01 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.338166  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.939479 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5338: real time    0.6282
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4620.66       4594.22

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4190: real time   15.8668


--------------------------------------- Iteration   3115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0910
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7118: real time    3.7122
       DOS:  cpu time    0.0019: real time    0.0048
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8961

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1783365E+00  (-0.5344718E-02)
 number of electron     895.9999701 magnetization 
 augmentation part      199.7828757 magnetization 

  free energy =  -0.143415980079E+04  energy without entropy=  -0.143409272275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0831
    SETDIJ:  cpu time    0.0255: real time    0.0265
     EDDAV:  cpu time    3.6749: real time    3.6759
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8538

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7886617E-02  (-0.8484440E-02)
 number of electron     895.9999701 magnetization 
 augmentation part      199.7827706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  2.0280  2.0280  1.7138  1.7138  1.3773  1.2770  1.2770  1.1701  1.1701  1.1518
  0.9528  0.9528  1.0094  0.4571  0.4571  0.7385  0.5859  0.5859  0.4466  0.4466
  0.5532  0.4723  0.4723  0.4378  0.4378  0.2785  0.2785  0.2667  0.3635  0.3635
  0.3252  0.3252  0.4330  0.4043  0.4043  0.3874  0.3874

  free energy =  -0.143416768741E+04  energy without entropy=  -0.143410066281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3878: real time    3.3881
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0599
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5186: real time    3.5572

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3194534E-03  (-0.4663805E-03)
 number of electron     895.9999701 magnetization 
 augmentation part      199.7820490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.0622  2.0622  1.7036  1.7036  1.3631  1.3631  1.2688  1.2688  1.1620  1.1620
  1.0114  1.0114  0.8943  0.8943  0.5981  0.5981  0.4746  0.4746  0.5332  0.5332
  0.5555  0.4153  0.4153  0.4925  0.4925  0.2307  0.4027  0.4027  0.2802  0.2802
  0.3491  0.3491  0.3150  0.3570  0.3570  0.4502  0.4024  0.4024

  free energy =  -0.143416800686E+04  energy without entropy=  -0.143410107999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0666
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1691: real time    2.1693
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2344: real time    2.2652

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2730382E-04  (-0.4841421E-04)
 number of electron     895.9999701 magnetization 
 augmentation part      199.7820490 magnetization 

  free energy =  -0.143416803416E+04  energy without entropy=  -0.143410104511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0678: real time    0.0678
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5532: real time    0.5535
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.25051-17226.36689-17108.04536   -38.51290  -172.01131  -226.90830
  Hartree  2587.35475  2545.28723  2611.14296   -55.58938  -177.65807  -210.96616
  E(xc)   -3994.71509 -3992.47775 -3993.65502     2.42209    -0.11702    -1.23573
  Local    2268.97077  2390.51117  2202.95902    95.33796   352.86436   440.12221
  n-local -2682.79201 -2682.79201 -2682.79201     0.00000     0.00000     0.00000
  augment  1409.22087  1409.22087  1409.22087     0.00000     0.00000     0.00000
  Kinetic 10509.46444 10514.94740 10513.71388    -6.76900     4.27645     1.44675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.37827   -17.30147   -23.08714    -3.11124     7.35441     2.45877
  in kB     -14.47587   -12.29024   -16.40014    -2.21009     5.22426     1.74661
  external pressure =      -14.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.24 kB
  Total+kin.     8.256       5.339      -0.862      -4.156       5.211       1.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.16803416 eV

  energy  without entropy=    -1434.10104511  energy(sigma->0) =    -1434.14570448
 
 d Force =-0.1698959E+00[-0.305E+00,-0.352E-01]  d Energy =-0.1701319E+00 0.236E-03
 d Force = 0.5602725E+01[ 0.360E+01, 0.761E+01]  d Ewald  = 0.5602695E+01 0.302E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1233


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.168034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.769347 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5306: real time    0.6089
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4624.59       4596.75

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3425: real time   15.7351


--------------------------------------- Iteration   3116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1131
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7210: real time    3.7213
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8487: real time    3.9260

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1677581E+00  (-0.5428658E-02)
 number of electron     895.9999869 magnetization 
 augmentation part      199.7993015 magnetization 

  free energy =  -0.143400024876E+04  energy without entropy=  -0.143392030614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0791
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6413: real time    3.6417
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7844: real time    3.8186

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8851161E-02  (-0.9732371E-02)
 number of electron     895.9999869 magnetization 
 augmentation part      199.7900637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.2886  1.8705  1.6916  1.6916  1.5150  1.5150  1.1370  1.1370  1.1070  1.1070
  0.8008  0.8008  0.8120  0.6694  0.6694  0.5198  0.5198  0.5889  0.5889  0.6307
  0.4296  0.4296  0.2526  0.2526  0.3799  0.3799  0.4387  0.4387  0.3278  0.3278
  0.4303  0.3849  0.3849  0.3700  0.3700

  free energy =  -0.143400909992E+04  energy without entropy=  -0.143392927499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0830
    SETDIJ:  cpu time    0.0243: real time    0.0251
     EDDAV:  cpu time    3.5763: real time    3.5769
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0066: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.7099: real time    3.7570

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3479856E-03  (-0.6153909E-03)
 number of electron     895.9999869 magnetization 
 augmentation part      199.7947280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2849  1.9686  1.6812  1.6812  1.4950  1.4950  1.2803  1.2803  1.1019  1.1019
  0.8958  0.8958  0.6555  0.6555  0.7350  0.6897  0.6897  0.5990  0.5990  0.4916
  0.4916  0.2523  0.2523  0.3808  0.3808  0.4100  0.4100  0.4530  0.4530  0.3235
  0.3235  0.3779  0.3779  0.4130  0.3665  0.3665

  free energy =  -0.143400944791E+04  energy without entropy=  -0.143392980477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0700
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.8667: real time    2.8670
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.0080: real time    3.0363

 eigenvalue-minimisations  :  1296
 total energy-change (2. order) : 0.5908900E-05  (-0.1203913E-03)
 number of electron     895.9999869 magnetization 
 augmentation part      199.7927849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.3866  2.1326  1.7339  1.6339  1.6339  1.4741  1.4741  1.2404  1.1113  1.1113
  1.0004  1.0004  0.7569  0.7569  0.7215  0.6290  0.6290  0.6090  0.6090  0.4999
  0.4999  0.2512  0.2512  0.3922  0.3922  0.5415  0.4049  0.4049  0.4538  0.4538
  0.3228  0.3228  0.4118  0.3746  0.3746  0.3644  0.3644

  free energy =  -0.143400944200E+04  energy without entropy=  -0.143392974679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3116(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0825
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3675: real time    2.3680
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4328: real time    2.4735

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.9156407E-04  (-0.6164939E-04)
 number of electron     895.9999869 magnetization 
 augmentation part      199.7927849 magnetization 

  free energy =  -0.143400935044E+04  energy without entropy=  -0.143392954789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5633: real time    0.5634
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.25478-17220.44613-17114.54053   -32.58469  -171.55160  -257.98314
  Hartree  2581.51357  2549.83907  2606.67572   -50.99482  -175.56795  -230.78037
  E(xc)   -3995.01580 -3992.60515 -3993.92891     2.64541     0.07235    -1.22874
  Local    2280.20348  2380.29370  2214.31124    84.81002   349.80256   490.34105
  n-local -2683.52909 -2683.52909 -2683.52909     0.00000     0.00000     0.00000
  augment  1409.26738  1409.26738  1409.26738     0.00000     0.00000     0.00000
  Kinetic 10510.24175 10516.20019 10514.31806    -7.25866     4.66771     1.29839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.20499   -16.61152   -23.05761    -3.38273     7.42307     1.64719
  in kB     -14.35278   -11.80013   -16.37916    -2.40295     5.27304     1.17009
  external pressure =      -14.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.46 kB
  Total+kin.     8.479       5.660      -0.763      -4.279       5.436       0.953


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.00935044 eV

  energy  without entropy=    -1433.92954789  energy(sigma->0) =    -1433.98274959
 
 d Force =-0.1582822E+00[-0.294E+00,-0.229E-01]  d Energy =-0.1586837E+00 0.402E-03
 d Force = 0.5578400E+01[ 0.354E+01, 0.762E+01]  d Ewald  = 0.5578475E+01-0.750E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.009350  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.610663 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5253: real time    0.5833
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4626.42       4594.78

    ORTHCH:  cpu time    0.2571: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   18.7277: real time   19.1021


--------------------------------------- Iteration   3117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0720
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7522: real time    3.7533
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8814: real time    3.9171

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1599505E+00  (-0.5323569E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8035285 magnetization 

  free energy =  -0.143384949148E+04  energy without entropy=  -0.143376010503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6070: real time    3.6073
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7467: real time    3.7731

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9439972E-02  (-0.1040465E-01)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8000600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3999  2.1980  1.8035  1.6557  1.6557  1.4687  1.4687  1.3154  1.1830  1.1830
  1.0417  1.0417  0.8610  0.8610  0.6831  0.6831  0.7232  0.2500  0.2500  0.5781
  0.5781  0.5242  0.5242  0.5852  0.3854  0.3854  0.4276  0.4276  0.3073  0.3336
  0.3336  0.4090  0.4090  0.4094  0.4094  0.4362  0.3634  0.4032  0.3903

  free energy =  -0.143385893145E+04  energy without entropy=  -0.143376948528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0768
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.4193: real time    3.4197
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5706: real time    3.5933

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3657220E-03  (-0.5998704E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8011170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.3941  2.1426  1.9310  1.6137  1.6137  1.7236  1.1814  1.1814  1.1653  1.0354
  0.8846  0.8145  0.8145  0.6797  0.6797  0.5119  0.5119  0.5750  0.5750  0.2488
  0.2488  0.2531  0.3849  0.3849  0.4730  0.4730  0.4289  0.4289  0.3453  0.3766
  0.3766  0.4534  0.4283  0.4283  0.3958

  free energy =  -0.143385929717E+04  energy without entropy=  -0.143377004090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0702
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3147: real time    2.3149
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3783: real time    2.4132

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3557976E-04  (-0.7376665E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.8011170 magnetization 

  free energy =  -0.143385933275E+04  energy without entropy=  -0.143376995044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5511: real time    0.5512
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0388: real time    0.0389
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.78111-17213.89538-17120.96096   -27.09022  -171.10616  -288.52329
  Hartree  2575.37735  2554.85991  2602.08398   -46.95877  -173.65506  -250.01953
  E(xc)   -3995.26865 -3992.72773 -3994.18579     2.84288     0.26586    -1.20248
  Local    2292.09944  2368.88098  2225.71924    75.15538   347.06663   539.42868
  n-local -2684.26785 -2684.26785 -2684.26785     0.00000     0.00000     0.00000
  augment  1409.27925  1409.27925  1409.27925     0.00000     0.00000     0.00000
  Kinetic 10510.92548 10517.43193 10514.83236    -7.53443     4.97921     1.13838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.26758   -16.07037   -23.13126    -3.58516     7.55047     0.82175
  in kB     -14.39724   -11.41572   -16.43148    -2.54675     5.36354     0.58374
  external pressure =      -14.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.56 kB
  Total+kin.     8.497       5.887      -0.713      -4.337       5.707       0.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.85933275 eV

  energy  without entropy=    -1433.76995044  energy(sigma->0) =    -1433.82953865
 
 d Force =-0.1495608E+00[-0.285E+00,-0.141E-01]  d Energy =-0.1500177E+00 0.457E-03
 d Force = 0.5396150E+01[ 0.332E+01, 0.747E+01]  d Ewald  = 0.5396277E+01-0.128E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.859333  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.460645 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5243: real time    0.6031
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4626.28       4597.73

    ORTHCH:  cpu time    0.2525: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4947: real time   15.7917


--------------------------------------- Iteration   3118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0734
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7656: real time    3.7660
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9320

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1529091E+00  (-0.5087779E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8102670 magnetization 

  free energy =  -0.143370638809E+04  energy without entropy=  -0.143361253863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0733
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.5968: real time    3.5972
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7367: real time    3.7647

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8448166E-02  (-0.9234398E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8084919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.3922  2.1600  1.9392  1.7689  1.6186  1.6186  1.2931  1.2931  1.0473  1.0473
  1.0420  0.8971  0.8971  0.8084  0.8084  0.5670  0.5670  0.5143  0.5143  0.2413
  0.2413  0.5371  0.3927  0.3927  0.3149  0.3255  0.3255  0.4257  0.4257  0.3685
  0.4423  0.4423  0.4241  0.4241  0.4554  0.4554  0.4547

  free energy =  -0.143371483626E+04  energy without entropy=  -0.143362073313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3705: real time    3.3709
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5137: real time    3.5364

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3029801E-03  (-0.5029466E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8099943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.3870  2.1409  1.9037  1.7544  1.6571  1.6571  1.3560  1.3560  1.0939  0.9631
  0.9631  1.0220  1.0220  0.8002  0.8002  0.6016  0.6016  0.5243  0.5243  0.5992
  0.2465  0.2465  0.3895  0.3895  0.3239  0.3239  0.3215  0.3831  0.3831  0.4272
  0.4272  0.4299  0.4299  0.4653  0.4653  0.4583  0.4083  0.4083

  free energy =  -0.143371513924E+04  energy without entropy=  -0.143362133654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0679
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2019: real time    2.2022
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2653: real time    2.2976

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.7223382E-05  (-0.5556688E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.8099943 magnetization 

  free energy =  -0.143371514646E+04  energy without entropy=  -0.143362121290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.82945-17206.68161-17127.19273   -22.13906  -170.66222  -318.25852
  Hartree  2568.50698  2560.21572  2597.73189   -43.36813  -172.03111  -268.62032
  E(xc)   -3995.46932 -3992.82940 -3994.41133     3.01124     0.46017    -1.15676
  Local    2305.20044  2356.48710  2236.78532    66.38982   344.75915   587.09456
  n-local -2685.06458 -2685.06458 -2685.06458     0.00000     0.00000     0.00000
  augment  1409.31010  1409.31010  1409.31010     0.00000     0.00000     0.00000
  Kinetic 10511.62867 10518.64569 10515.27045    -7.61231     5.16694     0.96308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.34865   -15.54845   -23.20236    -3.71843     7.69294     0.02203
  in kB     -14.45483   -11.04497   -16.48199    -2.64142     5.46475     0.01565
  external pressure =      -13.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.65 kB
  Total+kin.     8.461       6.112      -0.635      -4.333       5.985       0.189


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.71514646 eV

  energy  without entropy=    -1433.62121290  energy(sigma->0) =    -1433.68383528
 
 d Force =-0.1436900E+00[-0.280E+00,-0.752E-02]  d Energy =-0.1441863E+00 0.496E-03
 d Force = 0.5066655E+01[ 0.296E+01, 0.718E+01]  d Ewald  = 0.5066807E+01-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.715146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.316459 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5285: real time    0.5895
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36882.98 KBytes
  max/ min on nodes  :       4628.39       4597.88

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3699: real time   15.6325


--------------------------------------- Iteration   3119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7665: real time    3.7668
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8938: real time    3.9228

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1506600E+00  (-0.4214567E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8220049 magnetization 

  free energy =  -0.143356447927E+04  energy without entropy=  -0.143347209339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6516: real time    3.6520
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7914: real time    3.8202

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8386603E-02  (-0.9102548E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8172878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.3403  2.2320  1.8857  1.6994  1.5206  1.4043  1.4043  1.2506  0.8964  0.8964
  0.8655  0.8655  0.9469  0.9469  0.6925  0.6925  0.5089  0.5089  0.2294  0.2294
  0.5893  0.4016  0.4016  0.4680  0.4680  0.5053  0.4115  0.4115  0.3061  0.3155
  0.3437  0.3437  0.4259  0.4259  0.3791

  free energy =  -0.143357286588E+04  energy without entropy=  -0.143348051230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0810
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.2784: real time    3.2787
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0610
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4180: real time    3.4565

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2525941E-03  (-0.4778855E-03)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8181012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.3388  2.2262  1.8874  1.7507  1.5018  1.5018  1.5321  1.3930  1.0944  0.8756
  0.8756  0.9045  0.9045  0.7455  0.6937  0.6937  0.5120  0.5120  0.5900  0.5182
  0.5182  0.2502  0.2502  0.3911  0.3911  0.4349  0.4349  0.4897  0.3150  0.3150
  0.3520  0.3520  0.3896  0.4126  0.4376  0.4376

  free energy =  -0.143357311847E+04  energy without entropy=  -0.143348061895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0800
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    2.3292: real time    2.3294
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3913: real time    2.4371

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.8450887E-05  (-0.6082211E-04)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8181012 magnetization 

  free energy =  -0.143357312692E+04  energy without entropy=  -0.143348079390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.40283-17198.78025-17133.13178   -17.84116  -170.22301  -346.92329
  Hartree  2561.85172  2565.86842  2593.69005   -40.52308  -170.60434  -286.11605
  E(xc)   -3995.61637 -3992.91547 -3994.61398     3.14892     0.64420    -1.09319
  Local    2318.58905  2343.13660  2247.27182    58.98874   342.74134   632.61743
  n-local -2685.88614 -2685.88614 -2685.88614     0.00000     0.00000     0.00000
  augment  1409.35252  1409.35252  1409.35252     0.00000     0.00000     0.00000
  Kinetic 10512.28290 10519.82489 10515.62821    -7.52998     5.24755     0.77824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.46063   -15.03091   -23.32078    -3.75655     7.80575    -0.73686
  in kB     -14.53438   -10.67733   -16.56611    -2.66850     5.54488    -0.52344
  external pressure =      -13.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.71 kB
  Total+kin.     8.360       6.350      -0.566      -4.253       6.235      -0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.57312692 eV

  energy  without entropy=    -1433.48079390  energy(sigma->0) =    -1433.54234925
 
 d Force =-0.1416296E+00[-0.279E+00,-0.440E-02]  d Energy =-0.1420195E+00 0.390E-03
 d Force = 0.4610609E+01[ 0.247E+01, 0.675E+01]  d Ewald  = 0.4610777E+01-0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.573127  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.174440 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5162: real time    0.5911
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4628.95       4593.94

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4268: real time   15.7610


--------------------------------------- Iteration   3120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1170
    SETDIJ:  cpu time    0.0258: real time    0.0267
     EDDAV:  cpu time    3.7455: real time    3.7458
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0607
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8731: real time    3.9558

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1520476E+00  (-0.5258801E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8279417 magnetization 

  free energy =  -0.143342107090E+04  energy without entropy=  -0.143333606715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6370: real time    3.6373
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7666: real time    3.7999

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8240335E-02  (-0.9023036E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8289782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  2.3592  2.2256  1.9735  1.7801  1.5240  1.5240  1.4639  1.4639  0.9623  0.9623
  1.0722  1.0722  0.9719  0.9719  0.7435  0.7435  0.5581  0.5581  0.6471  0.2550
  0.2550  0.4071  0.4071  0.5728  0.5401  0.5401  0.4360  0.4360  0.3078  0.3250
  0.3567  0.3567  0.4140  0.4140  0.4034  0.4034  0.4186  0.4186

  free energy =  -0.143342931124E+04  energy without entropy=  -0.143334454194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.1007
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4956: real time    3.4963
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0614
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6463: real time    3.6942

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2687302E-03  (-0.5375693E-03)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8277292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8251
  2.3587  2.2235  1.9630  1.9630  1.5379  1.5379  1.4875  1.4875  1.1410  1.1410
  0.9152  0.9152  0.9232  0.9232  0.8039  0.8039  0.6715  0.6715  0.6262  0.5246
  0.5246  0.2525  0.2525  0.3945  0.3945  0.5741  0.4358  0.4358  0.3097  0.3528
  0.3528  0.4661  0.3699  0.3699  0.4296  0.4212  0.4212  0.4009  0.4009

  free energy =  -0.143342957997E+04  energy without entropy=  -0.143334456050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0679
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3484: real time    2.3486
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4227: real time    2.4447

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6219627E-05  (-0.7111000E-04)
 number of electron     896.0000173 magnetization 
 augmentation part      199.8277292 magnetization 

  free energy =  -0.143342958619E+04  energy without entropy=  -0.143334446744E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.50385-17190.17724-17138.68539   -14.30982  -169.80701  -374.25798
  Hartree  2555.38407  2572.65474  2589.66257   -38.18412  -169.65415  -302.55148
  E(xc)   -3995.70621 -3992.98182 -3994.78270     3.25682     0.82303    -1.01746
  Local    2332.34208  2328.05397  2257.51272    52.79910   341.34731   675.76694
  n-local -2686.71686 -2686.71686 -2686.71686     0.00000     0.00000     0.00000
  augment  1409.40913  1409.40913  1409.40913     0.00000     0.00000     0.00000
  Kinetic 10512.86351 10520.94238 10515.81928    -7.29701     5.19306     0.61302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.55960   -14.44717   -23.41273    -3.73503     7.90224    -1.44696
  in kB     -14.60468   -10.26267   -16.63142    -2.65321     5.61342    -1.02786
  external pressure =      -13.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.81 kB
  Total+kin.     8.224       6.652      -0.453      -4.124       6.463      -0.439


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.42958619 eV

  energy  without entropy=    -1433.34446744  energy(sigma->0) =    -1433.40121327
 
 d Force =-0.1433597E+00[-0.282E+00,-0.512E-02]  d Energy =-0.1435407E+00 0.181E-03
 d Force = 0.4051745E+01[ 0.190E+01, 0.621E+01]  d Ewald  = 0.4051857E+01-0.112E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0093

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.429586  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.030899 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5257: real time    0.6301
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4631.06       4592.81

    ORTHCH:  cpu time    0.2553: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6459: real time   16.0721


--------------------------------------- Iteration   3121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0779
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7317: real time    3.7321
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    3.9003

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1561360E+00  (-0.4379503E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.8383091 magnetization 

  free energy =  -0.143327344400E+04  energy without entropy=  -0.143320039666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6465: real time    3.6468
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8123

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7095051E-02  (-0.7941442E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.8312741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8452
  2.3716  2.2218  2.2218  1.9604  1.5211  1.5211  1.4344  1.2027  1.2027  1.1519
  1.1519  0.8984  0.8984  0.6721  0.6721  0.7501  0.5951  0.5951  0.5923  0.5923
  0.5358  0.5358  0.3113  0.3113  0.3158  0.3158  0.4112  0.4112  0.3171  0.3171
  0.4212  0.4212  0.4232  0.4232  0.3652  0.3652

  free energy =  -0.143328053905E+04  energy without entropy=  -0.143320742749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0997
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.5165: real time    3.5168
       DOS:  cpu time    0.0019: real time    0.0139
    CHARGE:  cpu time    0.0584: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6589: real time    3.7241

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2516434E-03  (-0.5147092E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.8323144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8434
  2.3880  2.2274  2.2274  1.9635  1.5200  1.5200  1.4971  1.2453  1.2453  1.1421
  1.1421  0.8958  0.8958  0.6982  0.6982  0.6232  0.6232  0.7087  0.7087  0.3254
  0.3254  0.5209  0.5209  0.4268  0.4268  0.3085  0.3085  0.5033  0.5033  0.2999
  0.3928  0.3928  0.3192  0.3513  0.3970  0.4388  0.4734

  free energy =  -0.143328079070E+04  energy without entropy=  -0.143320796066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2557: real time    2.2559
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3318: real time    2.3618

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1241845E-04  (-0.6645382E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.8323144 magnetization 

  free energy =  -0.143328080311E+04  energy without entropy=  -0.143320772626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5546: real time    0.5548
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.13831-17180.86756-17143.77859   -11.65682  -169.44544  -400.01308
  Hartree  2548.13044  2579.80922  2585.92888   -36.75326  -169.19331  -318.04833
  E(xc)   -3995.76878 -3993.06187 -3994.95149     3.33118     0.98973    -0.93427
  Local    2347.23086  2311.78491  2266.96242    48.35970   340.60410   716.45837
  n-local -2687.42160 -2687.42160 -2687.42160     0.00000     0.00000     0.00000
  augment  1409.37881  1409.37881  1409.37881     0.00000     0.00000     0.00000
  Kinetic 10513.35656 10521.98178 10515.89668    -6.94207     5.01369     0.46807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.86351   -14.02780   -23.61637    -3.66127     7.96877    -2.06923
  in kB     -14.82057    -9.96476   -16.77609    -2.60081     5.66068    -1.46989
  external pressure =      -13.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.79 kB
  Total+kin.     7.895       6.857      -0.395      -3.956       6.653      -0.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.28080311 eV

  energy  without entropy=    -1433.20772626  energy(sigma->0) =    -1433.25644416
 
 d Force =-0.1486412E+00[-0.288E+00,-0.936E-02]  d Energy =-0.1487831E+00 0.142E-03
 d Force = 0.3417587E+01[ 0.125E+01, 0.559E+01]  d Ewald  = 0.3417645E+01-0.577E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1317


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.280803  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.882116 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5330: real time    0.6880
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4633.73       4594.08

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5886: real time   16.0452


--------------------------------------- Iteration   3122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0850
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7492: real time    3.7495
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.9261

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1659339E+00  (-0.4586509E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8369331 magnetization 

  free energy =  -0.143311485681E+04  energy without entropy=  -0.143305661935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0709
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6633: real time    3.6664
       DOS:  cpu time    0.0020: real time    0.0133
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8000: real time    3.8418

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7903181E-02  (-0.8757416E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8347566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8410
  2.4086  2.2114  2.2114  2.0061  1.5210  1.5210  1.4672  1.4672  1.4458  1.1083
  1.1083  0.8526  0.8526  0.8736  0.8736  0.6126  0.6126  0.6650  0.6650  0.6052
  0.6052  0.3383  0.3383  0.4377  0.4377  0.2815  0.2815  0.5337  0.5337  0.4770
  0.4770  0.3199  0.3199  0.4024  0.4024  0.3358  0.4004  0.4004  0.3859

  free energy =  -0.143312276000E+04  energy without entropy=  -0.143306440822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3780: real time    3.3783
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5153: real time    3.5430

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3185575E-03  (-0.5115266E-03)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8357047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8310
  2.3504  2.2087  2.0789  1.9935  1.6298  1.3834  1.3834  1.3683  0.9397  0.9397
  0.8754  0.8754  0.8381  0.8381  0.7514  0.7514  0.5735  0.5735  0.4968  0.4968
  0.3844  0.3844  0.2378  0.2526  0.3731  0.3731  0.5235  0.4946  0.4946  0.3315
  0.3315  0.4038  0.4038  0.3784  0.3728

  free energy =  -0.143312307855E+04  energy without entropy=  -0.143306491752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0706
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3618: real time    2.3624
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4385: real time    2.4610

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.5796850E-05  (-0.7211442E-04)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8357047 magnetization 

  free energy =  -0.143312307276E+04  energy without entropy=  -0.143306484450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5586: real time    0.5595
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.31434-17170.86359-17148.35067    -9.99050  -169.17941  -423.95081
  Hartree  2540.86481  2587.44202  2582.60887   -36.04627  -169.18242  -332.15326
  E(xc)   -3995.78168 -3993.13746 -3995.09824     3.37529     1.14826    -0.84638
  Local    2362.60295  2294.35107  2275.49455    45.64736   340.52698   754.00575
  n-local -2688.06384 -2688.06384 -2688.06384     0.00000     0.00000     0.00000
  augment  1409.33632  1409.33632  1409.33632     0.00000     0.00000     0.00000
  Kinetic 10513.79017 10522.95759 10515.84029    -6.50973     4.68329     0.35650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.19710   -13.60937   -23.86421    -3.52385     7.99670    -2.58820
  in kB     -15.05753    -9.66753   -16.95214    -2.50320     5.68052    -1.83855
  external pressure =      -13.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.75 kB
  Total+kin.     7.499       7.083      -0.345      -3.745       6.799      -0.846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12307276 eV

  energy  without entropy=    -1433.06484450  energy(sigma->0) =    -1433.10366334
 
 d Force =-0.1572934E+00[-0.298E+00,-0.167E-01]  d Energy =-0.1577304E+00 0.437E-03
 d Force = 0.2744231E+01[ 0.573E+00, 0.492E+01]  d Ewald  = 0.2744181E+01 0.499E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.123073  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.724385 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5273: real time    0.6192
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4633.17       4596.19

    ORTHCH:  cpu time    0.2542: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5626: real time   15.9077


--------------------------------------- Iteration   3123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0830
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7005: real time    3.7008
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8285: real time    3.8749

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1785129E+00  (-0.5409101E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8406286 magnetization 

  free energy =  -0.143294456570E+04  energy without entropy=  -0.143290090741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0731
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6567: real time    3.6570
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8248

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9039629E-02  (-0.9806118E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8424759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  2.3834  2.2459  2.0716  2.0716  1.7227  1.4047  1.4047  1.3363  0.9712  0.9712
  0.9815  0.9815  0.8704  0.8347  0.8347  0.7325  0.7325  0.5187  0.5187  0.2145
  0.3868  0.3868  0.2473  0.3899  0.3899  0.3296  0.3296  0.4938  0.4938  0.4433
  0.4433  0.3872  0.3872  0.5035  0.4149  0.4638  0.4638

  free energy =  -0.143295360533E+04  energy without entropy=  -0.143291049886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0640
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4882: real time    3.4885
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6261: real time    3.6486

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3781140E-03  (-0.6104275E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8397333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8285
  2.3896  2.2918  2.1014  2.0356  1.7710  1.4015  1.4015  1.4016  1.0612  1.0612
  0.9420  0.9151  0.9151  0.8376  0.8376  0.7673  0.7673  0.5403  0.5403  0.3872
  0.3872  0.2330  0.2330  0.3617  0.3617  0.2952  0.5059  0.5059  0.5131  0.3959
  0.3959  0.4693  0.4693  0.3571  0.3896  0.3896  0.4154  0.4363

  free energy =  -0.143295398344E+04  energy without entropy=  -0.143291069956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0897
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2593: real time    2.2595
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3300: real time    2.3767

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1822562E-04  (-0.6767724E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.8397333 magnetization 

  free energy =  -0.143295400167E+04  energy without entropy=  -0.143291082686E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0638: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.03830-17160.19786-17152.36047    -9.41371  -169.05842  -445.84714
  Hartree  2533.64757  2595.60134  2579.69850   -36.11011  -169.62860  -344.99338
  E(xc)   -3995.74359 -3993.19934 -3995.21547     3.39707     1.29803    -0.75561
  Local    2378.50674  2275.84515  2283.12358    44.84291   341.16397   788.31557
  n-local -2688.60640 -2688.60640 -2688.60640     0.00000     0.00000     0.00000
  augment  1409.30562  1409.30562  1409.30562     0.00000     0.00000     0.00000
  Kinetic 10514.16456 10523.85675 10515.68854    -6.05076     4.20106     0.28172
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.39527   -13.02621   -23.99758    -3.33459     7.97604    -2.99883
  in kB     -15.19830    -9.25328   -17.04687    -2.36875     5.66584    -2.13025
  external pressure =      -13.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.80 kB
  Total+kin.     7.152       7.448      -0.191      -3.501       6.890      -0.951


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.95400167 eV

  energy  without entropy=    -1432.91082686  energy(sigma->0) =    -1432.93961007
 
 d Force =-0.1684255E+00[-0.310E+00,-0.271E-01]  d Energy =-0.1690711E+00 0.646E-03
 d Force = 0.2068124E+01[-0.979E-01, 0.423E+01]  d Ewald  = 0.2067964E+01 0.160E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1160


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.954002  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.555314 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5331: real time    0.6184
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4634.44       4591.83

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5183: real time   15.8492


--------------------------------------- Iteration   3124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0725
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6991: real time    3.6994
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8256: real time    3.8623

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1910428E+00  (-0.4940719E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8477570 magnetization 

  free energy =  -0.143276294061E+04  energy without entropy=  -0.143273322034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1034: real time    0.1333
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6276: real time    3.6279
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8251: real time    3.8561

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9321287E-02  (-0.1000386E-01)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8454724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8416
  2.4790  2.2404  2.0082  2.0082  1.4956  1.4956  1.3204  1.3204  1.3117  0.8902
  0.8902  0.9534  0.9534  0.6828  0.6828  0.6971  0.6504  0.6504  0.3516  0.3516
  0.3892  0.3892  0.5421  0.5421  0.4022  0.4022  0.3029  0.3029  0.3196  0.3674
  0.3674  0.4326  0.4326  0.4145  0.4145

  free energy =  -0.143277226190E+04  energy without entropy=  -0.143274237790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0683
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4264: real time    3.4268
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5664: real time    3.5898

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4327968E-03  (-0.5949348E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8437958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8348
  2.4598  2.2455  2.0303  2.0303  1.4519  1.4519  1.3376  1.3376  1.2933  0.8256
  0.8256  0.9437  0.9437  0.9341  0.6500  0.6500  0.6335  0.6335  0.5576  0.5576
  0.5924  0.4361  0.4361  0.3365  0.3365  0.4043  0.4043  0.3073  0.3073  0.3166
  0.3704  0.3704  0.4329  0.4055  0.4055  0.3982

  free energy =  -0.143277269469E+04  energy without entropy=  -0.143274276344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0698
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3753: real time    2.3755
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4429: real time    2.4717

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2116762E-04  (-0.7840696E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8437958 magnetization 

  free energy =  -0.143277271586E+04  energy without entropy=  -0.143274267462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0640: real time    0.0652
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.31562-17148.92126-17155.78604   -10.02207  -169.13738  -465.49473
  Hartree  2526.16833  2604.08689  2577.46009   -37.25318  -170.59632  -356.29035
  E(xc)   -3995.66299 -3993.25019 -3995.30727     3.39413     1.43946    -0.66629
  Local    2395.20967  2256.46688  2289.51861    46.36892   342.59686   818.89401
  n-local -2689.07462 -2689.07462 -2689.07462     0.00000     0.00000     0.00000
  augment  1409.28183  1409.28183  1409.28183     0.00000     0.00000     0.00000
  Kinetic 10514.50560 10524.64256 10515.42510    -5.57193     3.57048     0.24848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.51927   -12.39938   -24.11377    -3.08413     7.87310    -3.30887
  in kB     -15.28639    -8.80800   -17.12941    -2.19084     5.59272    -2.35048
  external pressure =      -13.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.89 kB
  Total+kin.     6.811       7.868      -0.005      -3.222       6.901      -1.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.77271586 eV

  energy  without entropy=    -1432.74267462  energy(sigma->0) =    -1432.76270211
 
 d Force =-0.1808893E+00[-0.323E+00,-0.388E-01]  d Energy =-0.1812858E+00 0.396E-03
 d Force = 0.1426645E+01[-0.726E+00, 0.358E+01]  d Ewald  = 0.1426360E+01 0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1725


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.772716  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.374028 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5386: real time    0.7683
    FEWALD:  cpu time    0.0086: real time    0.0092

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4635.14       4588.45

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6126: real time   16.1184


--------------------------------------- Iteration   3125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1054
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6863: real time    3.6871
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8829

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2014494E+00  (-0.3791767E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.8486892 magnetization 

  free energy =  -0.143257124530E+04  energy without entropy=  -0.143255044237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0824
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    3.6406: real time    3.6410
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0599: real time    0.0603
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8205

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7826490E-02  (-0.8562306E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8444769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.4747  2.2358  1.9759  1.9759  1.6072  1.6072  1.3734  1.3371  1.1057  1.1057
  0.9766  0.9766  0.7859  0.7859  0.6808  0.6808  0.7018  0.7018  0.5853  0.5853
  0.4304  0.4304  0.5898  0.3279  0.3279  0.2965  0.3205  0.3205  0.4224  0.4224
  0.4755  0.4625  0.4625  0.3762  0.3762  0.4043  0.4043  0.3539

  free energy =  -0.143257907179E+04  energy without entropy=  -0.143255846585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0702: real time    0.1172
    SETDIJ:  cpu time    0.0253: real time    0.0264
     EDDAV:  cpu time    3.4450: real time    3.4455
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6097: real time    3.6591

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3603173E-03  (-0.4814460E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8456587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8283
  2.4737  2.2635  1.9459  1.9459  1.6404  1.6404  1.4339  1.3010  1.1382  1.1010
  1.1010  0.9789  0.8371  0.8371  0.6917  0.6917  0.6504  0.6504  0.4669  0.4669
  0.6119  0.5573  0.5573  0.3624  0.3624  0.4709  0.4709  0.5067  0.5067  0.3086
  0.3086  0.3366  0.3366  0.3737  0.3737  0.3569  0.4231  0.4231  0.3995

  free energy =  -0.143257943211E+04  energy without entropy=  -0.143255890687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0748
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1796: real time    2.1798
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2534: real time    2.2821

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3279019E-04  (-0.5289128E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8456587 magnetization 

  free energy =  -0.143257946490E+04  energy without entropy=  -0.143255893648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5679: real time    0.5682
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.14584-17137.10743-17158.62572   -11.90321  -169.47662  -482.70216
  Hartree  2518.49166  2612.85473  2575.31835   -39.23895  -172.16342  -366.09322
  E(xc)   -3995.55324 -3993.30969 -3995.38985     3.36768     1.57420    -0.57940
  Local    2412.58463  2236.26306  2295.22299    50.04503   344.99289   845.61105
  n-local -2689.40518 -2689.40518 -2689.40518     0.00000     0.00000     0.00000
  augment  1409.21949  1409.21949  1409.21949     0.00000     0.00000     0.00000
  Kinetic 10514.77519 10525.27465 10515.05590    -5.07587     2.81373     0.24134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.66477   -11.84185   -24.23550    -2.80532     7.74078    -3.52239
  in kB     -15.38975    -8.41195   -17.21588    -1.99278     5.49873    -2.50216
  external pressure =      -13.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.96 kB
  Total+kin.     6.411       8.263       0.198      -2.933       6.871      -1.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.57946490 eV

  energy  without entropy=    -1432.55893648  energy(sigma->0) =    -1432.57262209
 
 d Force =-0.1929501E+00[-0.335E+00,-0.511E-01]  d Energy =-0.1932510E+00 0.301E-03
 d Force = 0.8565825E+00[-0.128E+01, 0.299E+01]  d Ewald  = 0.8561812E+00 0.401E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1140


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.579465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.180777 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6533
    FEWALD:  cpu time    0.0087: real time    0.0102

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4631.06       4583.25

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4179: real time   15.8828


--------------------------------------- Iteration   3126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1093
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6561: real time    3.6564
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8560

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2108392E+00  (-0.3554989E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8484305 magnetization 

  free energy =  -0.143236859290E+04  energy without entropy=  -0.143235257313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0728
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6763: real time    3.6767
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8184: real time    3.8443

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7592189E-02  (-0.8289717E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8467243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8270
  2.3466  2.2817  1.9282  1.9239  1.6650  1.6650  1.4454  1.0708  1.0708  0.7669
  0.7669  0.9808  0.9456  0.7633  0.7633  0.7624  0.7624  0.4445  0.4445  0.5944
  0.5438  0.5438  0.4140  0.4140  0.3309  0.3309  0.4195  0.4195  0.3215  0.3215
  0.3331  0.3627  0.3627  0.4177  0.4177  0.4262

  free energy =  -0.143237618509E+04  energy without entropy=  -0.143236022499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3802: real time    3.3863
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5105: real time    3.5509

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2787151E-03  (-0.5159962E-03)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8470410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8216
  2.3690  2.2278  1.8874  1.8874  1.8360  1.5311  1.5311  1.0861  1.0861  0.8050
  0.8050  0.9979  0.9979  0.7918  0.7918  0.7428  0.7428  0.6133  0.6133  0.4346
  0.4346  0.5218  0.4181  0.4181  0.3265  0.3265  0.3687  0.3687  0.3074  0.3074
  0.4150  0.4150  0.4258  0.4119  0.4119  0.3636  0.3809

  free energy =  -0.143237646380E+04  energy without entropy=  -0.143236053643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0650
    SETDIJ:  cpu time    0.0257: real time    0.0262
     EDDAV:  cpu time    2.2734: real time    2.2736
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3383: real time    2.3677

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1461810E-04  (-0.6229281E-04)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8470410 magnetization 

  free energy =  -0.143237647842E+04  energy without entropy=  -0.143236060246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.52125-17124.85088-17160.89718   -15.13093  -170.14109  -497.29923
  Hartree  2510.70355  2621.85061  2573.69055   -42.12345  -174.44599  -374.29224
  E(xc)   -3995.40479 -3993.36159 -3995.45035     3.32161     1.69840    -0.49474
  Local    2430.53051  2215.40133  2299.81191    56.02236   348.47961   868.16657
  n-local -2689.66490 -2689.66490 -2689.66490     0.00000     0.00000     0.00000
  augment  1409.14691  1409.14691  1409.14691     0.00000     0.00000     0.00000
  Kinetic 10515.02561 10525.79364 10514.67724    -4.57826     1.98283     0.25679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.81584   -11.31635   -24.31729    -2.48866     7.57375    -3.66285
  in kB     -15.49706    -8.03866   -17.27399    -1.76784     5.38008    -2.60194
  external pressure =      -13.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.02 kB
  Total+kin.     5.967       8.659       0.446      -2.630       6.794      -0.971


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.37647842 eV

  energy  without entropy=    -1432.36060246  energy(sigma->0) =    -1432.37118643
 
 d Force =-0.2027269E+00[-0.344E+00,-0.614E-01]  d Energy =-0.2029865E+00 0.260E-03
 d Force = 0.3911755E+00[-0.171E+01, 0.250E+01]  d Ewald  = 0.3906749E+00 0.501E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0192

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.376478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.977791 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.6681
    FEWALD:  cpu time    0.0087: real time    0.0097

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4628.81       4585.78

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3984: real time   15.8014


--------------------------------------- Iteration   3127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0717
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6946: real time    3.6949
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8220: real time    3.8568

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2173699E+00  (-0.3834602E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.8489980 magnetization 

  free energy =  -0.143215909386E+04  energy without entropy=  -0.143214268891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0799
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.6859: real time    3.6862
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.8264: real time    3.8622

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8091950E-02  (-0.8835753E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.8458550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  2.3826  2.2134  2.0263  1.8145  1.8145  1.5503  1.5503  1.2253  1.2253  0.8443
  0.8443  0.9622  0.9622  0.9429  0.9429  0.7199  0.7199  0.6314  0.6314  0.4393
  0.4393  0.5332  0.5332  0.4375  0.4375  0.5306  0.3830  0.3830  0.3367  0.3367
  0.3038  0.3038  0.3223  0.4320  0.4320  0.3776  0.3776  0.3761  0.3941

  free energy =  -0.143216718581E+04  energy without entropy=  -0.143215115212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3704: real time    3.3706
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5059: real time    3.5355

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3315699E-03  (-0.5194625E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.8469495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8304
  2.4387  2.1936  1.9690  1.8345  1.8345  1.5488  1.5488  1.0585  1.0585  0.9587
  0.9587  0.8855  0.8855  0.7189  0.7189  0.5710  0.5710  0.4403  0.4403  0.5486
  0.5486  0.5497  0.4096  0.4096  0.3219  0.3219  0.2878  0.4457  0.4055  0.4055
  0.3431  0.3431  0.3867  0.3511  0.3511

  free energy =  -0.143216751738E+04  energy without entropy=  -0.143215133975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0722
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3416: real time    2.3419
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4182: real time    2.4412

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3788084E-04  (-0.7417346E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.8469495 magnetization 

  free energy =  -0.143216755526E+04  energy without entropy=  -0.143215157738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0709: real time    0.0709
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.42499-17112.26550-17162.63385   -19.76096  -171.19731  -509.14048
  Hartree  2502.90103  2630.54464  2572.51553   -46.08946  -177.23728  -380.65144
  E(xc)   -3995.23096 -3993.41291 -3995.49569     3.25801     1.81691    -0.41865
  Local    2448.95906  2194.51020  2303.35034    64.52677   352.89613   886.21966
  n-local -2689.83039 -2689.83039 -2689.83039     0.00000     0.00000     0.00000
  augment  1409.05675  1409.05675  1409.05675     0.00000     0.00000     0.00000
  Kinetic 10515.22980 10526.15782 10514.27133    -4.08303     1.09534     0.30419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.97117   -10.87085   -24.39745    -2.14867     7.37379    -3.68672
  in kB     -15.60740    -7.72220   -17.33093    -1.52633     5.23803    -2.61889
  external pressure =      -13.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.07 kB
  Total+kin.     5.484       9.023       0.710      -2.325       6.675      -0.885


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.16755526 eV

  energy  without entropy=    -1432.15157738  energy(sigma->0) =    -1432.16222930
 
 d Force =-0.2088575E+00[-0.349E+00,-0.687E-01]  d Energy =-0.2089232E+00 0.656E-04
 d Force = 0.5517450E-01[-0.202E+01, 0.213E+01]  d Ewald  = 0.5463864E-01 0.536E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1294


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.167555  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.768868 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5254: real time    0.6309
    FEWALD:  cpu time    0.0087: real time    0.0099

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4629.23       4587.05

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5432: real time   15.9075


--------------------------------------- Iteration   3128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1068
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7155: real time    3.7159
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8429: real time    3.9138

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2194838E+00  (-0.4514575E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8462906 magnetization 

  free energy =  -0.143194803354E+04  energy without entropy=  -0.143192753599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0868
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6555: real time    3.6564
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8053: real time    3.8381

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8754297E-02  (-0.9538462E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8458041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8310
  2.4605  2.2068  2.0956  1.8474  1.8474  1.5601  1.5601  1.1788  1.1788  0.9720
  0.9720  0.8915  0.8915  0.7771  0.7771  0.7287  0.7287  0.4493  0.4493  0.5348
  0.5348  0.5360  0.4112  0.4112  0.3185  0.3185  0.4043  0.4043  0.4237  0.4237
  0.4284  0.2963  0.3156  0.3463  0.3463  0.3529  0.3668

  free energy =  -0.143195678784E+04  energy without entropy=  -0.143193648476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4188: real time    3.4192
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0630
    MIXING:  cpu time    0.0078: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5590: real time    3.5884

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4115452E-03  (-0.5745363E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8451852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8282
  2.4576  2.1693  2.0952  1.8791  1.8791  1.6030  1.6030  1.1829  1.1829  1.0167
  1.0167  0.8725  0.8725  0.8316  0.8316  0.7356  0.7356  0.4700  0.4700  0.5420
  0.5420  0.5428  0.3954  0.3954  0.3911  0.3911  0.3216  0.3216  0.4021  0.4021
  0.4475  0.4073  0.4073  0.3127  0.3127  0.3148  0.3594  0.3594

  free energy =  -0.143195719938E+04  energy without entropy=  -0.143193674211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0685
    SETDIJ:  cpu time    0.0268: real time    0.0284
     EDDAV:  cpu time    2.2760: real time    2.2768
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3392: real time    2.3738

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3070058E-04  (-0.6747484E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8451852 magnetization 

  free energy =  -0.143195723008E+04  energy without entropy=  -0.143193681973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.82118-17099.48403-17163.88490   -25.83016  -172.71432  -518.10767
  Hartree  2494.66853  2640.20639  2571.64360   -50.88445  -180.59577  -385.51716
  E(xc)   -3995.04130 -3993.45863 -3995.52949     3.18025     1.92580    -0.35116
  Local    2468.28298  2172.51090  2306.12274    75.31769   358.32184   899.96856
  n-local -2689.90670 -2689.90670 -2689.90670     0.00000     0.00000     0.00000
  augment  1408.94654  1408.94654  1408.94654     0.00000     0.00000     0.00000
  Kinetic 10515.41958 10526.29986 10513.84608    -3.56436     0.20532     0.36881
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.08303   -10.51716   -24.39362    -1.78103     7.14287    -3.63861
  in kB     -15.68686    -7.47095   -17.32821    -1.26517     5.07400    -2.58471
  external pressure =      -13.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.13 kB
  Total+kin.     4.999       9.345       1.045      -2.016       6.516      -0.776


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.95723008 eV

  energy  without entropy=    -1431.93681973  energy(sigma->0) =    -1431.95042663
 
 d Force =-0.2097661E+00[-0.348E+00,-0.712E-01]  d Energy =-0.2103252E+00 0.559E-03
 d Force =-0.1334336E+00[-0.217E+01, 0.191E+01]  d Ewald  =-0.1339913E+00 0.558E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.957230  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.558543 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5376: real time    0.6370
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4627.41       4588.73

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4949: real time   15.8532


--------------------------------------- Iteration   3129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0863
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7145: real time    3.7150
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8437: real time    3.8921

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2159548E+00  (-0.5917451E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8444073 magnetization 

  free energy =  -0.143174124454E+04  energy without entropy=  -0.143171306085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0863
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6546: real time    3.6550
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7862: real time    3.8368

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9691489E-02  (-0.1047868E-01)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8415932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.2888  2.0313  2.0313  2.0605  1.5756  1.5756  1.1775  1.1775  1.0952  1.0952
  0.7770  0.7770  0.7151  0.7151  0.6141  0.6141  0.4525  0.4525  0.5434  0.5434
  0.5935  0.5935  0.2536  0.4100  0.4100  0.3704  0.3704  0.3080  0.3166  0.3166
  0.4112  0.4112  0.4410  0.3734  0.4066

  free energy =  -0.143175093603E+04  energy without entropy=  -0.143172308453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0782
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4729: real time    3.4733
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6034: real time    3.6454

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4622070E-03  (-0.6092848E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8424897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.2889  2.0337  2.0337  2.0433  1.5802  1.5802  1.1857  1.1857  1.0742  1.0742
  0.7889  0.7889  0.6454  0.6454  0.7427  0.7427  0.4496  0.4496  0.5897  0.5897
  0.1997  0.6147  0.3916  0.3916  0.4338  0.4338  0.4929  0.4929  0.3673  0.3673
  0.3079  0.3079  0.3483  0.3483  0.3893  0.4070

  free energy =  -0.143175139823E+04  energy without entropy=  -0.143172352127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0676
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2646: real time    2.2649
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3373: real time    2.3607

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2304736E-04  (-0.7172277E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8424897 magnetization 

  free energy =  -0.143175142128E+04  energy without entropy=  -0.143172358812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.65722-17086.65324-17164.71289   -33.35092  -174.76169  -524.11441
  Hartree  2486.21974  2649.19064  2571.27161   -56.66428  -184.56812  -388.50205
  E(xc)   -3994.82834 -3993.49840 -3995.54582     3.08856     2.02010    -0.29263
  Local    2488.13076  2151.05554  2307.85112    88.54062   364.84976   908.94658
  n-local -2689.87763 -2689.87763 -2689.87763     0.00000     0.00000     0.00000
  augment  1408.82891  1408.82891  1408.82891     0.00000     0.00000     0.00000
  Kinetic 10515.58333 10526.32356 10513.44446    -3.01788    -0.63707     0.46697
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.23192   -10.26209   -24.37171    -1.40390     6.90298    -3.49552
  in kB     -15.79263    -7.28976   -17.31264    -0.99727     4.90359    -2.48307
  external pressure =      -13.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.16 kB
  Total+kin.     4.463       9.619       1.400      -1.717       6.336      -0.629


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.75142128 eV

  energy  without entropy=    -1431.72358812  energy(sigma->0) =    -1431.74214356
 
 d Force =-0.2050531E+00[-0.342E+00,-0.680E-01]  d Energy =-0.2058088E+00 0.756E-03
 d Force =-0.1664424E+00[-0.217E+01, 0.184E+01]  d Ewald  =-0.1669321E+00 0.490E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1303


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.751421  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.352734 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5396: real time    0.6492
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4626.28       4585.92

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5496: real time   15.9421


--------------------------------------- Iteration   3130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.1111
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7453: real time    3.7491
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    3.9498

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2063960E+00  (-0.6117270E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8399595 magnetization 

  free energy =  -0.143154500223E+04  energy without entropy=  -0.143150791966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0833
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6574: real time    3.6578
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8032: real time    3.8367

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9888389E-02  (-0.1061847E-01)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8385663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2496  2.0965  2.0965  2.0718  1.5875  1.5875  1.1454  1.1454  1.1753  1.1753
  0.8695  0.8695  0.7389  0.7389  0.7791  0.6780  0.6780  0.7022  0.7022  0.4301
  0.4301  0.2523  0.2523  0.5276  0.5276  0.4553  0.4553  0.3824  0.3824  0.4844
  0.3635  0.3635  0.3156  0.3156  0.3607  0.3607  0.4070  0.3956

  free energy =  -0.143155489062E+04  energy without entropy=  -0.143151777395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0730
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4906: real time    3.4911
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6312: real time    3.6611

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4860303E-03  (-0.6449239E-03)
 number of electron     895.9999872 magnetization 
 augmentation part      199.8405281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.2376  2.1062  2.1062  2.0970  1.5971  1.5971  1.1398  1.1398  1.1664  1.1162
  0.8505  0.8505  0.8359  0.8359  0.7329  0.7329  0.7452  0.7010  0.7010  0.4237
  0.4237  0.5585  0.5585  0.2384  0.2384  0.3855  0.3855  0.4515  0.4515  0.3748
  0.3748  0.4576  0.3941  0.3941  0.3125  0.3220  0.3515  0.3994  0.3994

  free energy =  -0.143155537665E+04  energy without entropy=  -0.143151836534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0953
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3224: real time    2.3227
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3843: real time    2.4454

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3680715E-04  (-0.7642638E-04)
 number of electron     895.9999872 magnetization 
 augmentation part      199.8405281 magnetization 

  free energy =  -0.143155541346E+04  energy without entropy=  -0.143151830986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5720: real time    0.5722
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.85730-17073.93434-17165.18682   -42.30955  -177.40856  -527.10842
  Hartree  2477.95050  2657.97155  2571.17021   -63.12128  -189.07348  -389.77722
  E(xc)   -3994.59302 -3993.52336 -3995.53321     2.98695     2.10405    -0.24419
  Local    2508.15042  2129.95243  2308.99342   103.84149   372.45185   913.29191
  n-local -2689.80020 -2689.80020 -2689.80020     0.00000     0.00000     0.00000
  augment  1408.75350  1408.75350  1408.75350     0.00000     0.00000     0.00000
  Kinetic 10515.72035 10526.20052 10513.03286    -2.42662    -1.40559     0.59896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.30722   -10.01138   -24.20172    -1.02902     6.66827    -3.23896
  in kB     -15.84612    -7.11167   -17.19189    -0.73097     4.73686    -2.30082
  external pressure =      -13.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.24 kB
  Total+kin.     3.959       9.910       1.863      -1.435       6.147      -0.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.55541346 eV

  energy  without entropy=    -1431.51830986  energy(sigma->0) =    -1431.54304559
 
 d Force =-0.1952346E+00[-0.331E+00,-0.593E-01]  d Energy =-0.1960078E+00 0.773E-03
 d Force =-0.4491575E-01[-0.202E+01, 0.193E+01]  d Ewald  =-0.4527262E-01 0.357E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.555413  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.156726 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5434: real time    0.6180
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4629.23       4583.53

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6756: real time   16.0299


--------------------------------------- Iteration   3131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0934
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7810: real time    3.7814
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9138: real time    3.9650

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1914287E+00  (-0.6063869E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8394567 magnetization 

  free energy =  -0.143136394798E+04  energy without entropy=  -0.143131718817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0864
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6422: real time    3.6426
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.8231

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9565431E-02  (-0.1031719E-01)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8350489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2925  2.0559  2.0559  1.8025  1.4004  1.4004  1.3663  1.1688  1.0178  1.0178
  0.8536  0.8536  0.8293  0.8293  0.7069  0.7069  0.7604  0.6715  0.4454  0.4454
  0.4694  0.4694  0.5055  0.5055  0.2861  0.2861  0.3862  0.3862  0.4206  0.3770
  0.3770  0.3594  0.3594  0.3451  0.3178  0.3239

  free energy =  -0.143137351341E+04  energy without entropy=  -0.143132696592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0648
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5349: real time    3.5352
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6651: real time    3.6959

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4652722E-03  (-0.6353801E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8355416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2694  2.0219  2.0219  1.7982  1.4671  1.4671  1.2791  1.2791  1.0347  1.0347
  0.8544  0.8544  0.8454  0.8454  0.7958  0.7079  0.7079  0.6707  0.4556  0.4556
  0.5418  0.5418  0.2786  0.2786  0.3876  0.3876  0.5020  0.4437  0.4437  0.3806
  0.3806  0.4095  0.3086  0.3143  0.3411  0.3643  0.3643

  free energy =  -0.143137397868E+04  energy without entropy=  -0.143132751201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0681
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3021: real time    2.3023
       DOS:  cpu time    0.0017: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    2.3692: real time    2.4032

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4902005E-04  (-0.7303045E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8355416 magnetization 

  free energy =  -0.143137402770E+04  energy without entropy=  -0.143132752685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.31744-17061.49854-17165.38001   -52.66247  -180.72118  -527.07717
  Hartree  2469.27919  2666.27722  2571.21809   -70.60472  -194.12773  -389.08375
  E(xc)   -3994.34894 -3993.54063 -3995.50505     2.87702     2.17282    -0.21003
  Local    2528.68346  2109.47994  2309.57926   121.53079   381.18111   912.68515
  n-local -2689.59117 -2689.59117 -2689.59117     0.00000     0.00000     0.00000
  augment  1408.68316  1408.68316  1408.68316     0.00000     0.00000     0.00000
  Kinetic 10515.84284 10525.94162 10512.65371    -1.78751    -2.06086     0.78161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.40039    -9.87987   -23.97349    -0.64690     6.44416    -2.90419
  in kB     -15.91230    -7.01825   -17.02977    -0.45953     4.57766    -2.06302
  external pressure =      -13.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.31 kB
  Total+kin.     3.432      10.134       2.366      -1.163       5.958      -0.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.37402770 eV

  energy  without entropy=    -1431.32752685  energy(sigma->0) =    -1431.35852742
 
 d Force =-0.1807310E+00[-0.315E+00,-0.462E-01]  d Energy =-0.1813858E+00 0.655E-03
 d Force = 0.2176024E+00[-0.173E+01, 0.217E+01]  d Ewald  = 0.2174291E+00 0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1465


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.374028  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.975340 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5437: real time    0.6924
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4630.50       4585.92

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6848: real time   16.1401


--------------------------------------- Iteration   3132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0788
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7524: real time    3.7527
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8796: real time    3.9213

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1738066E+00  (-0.7765480E-02)
 number of electron     895.9999549 magnetization 
 augmentation part      199.8311196 magnetization 

  free energy =  -0.143120017212E+04  energy without entropy=  -0.143114519705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0704
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5903: real time    3.5906
       DOS:  cpu time    0.0022: real time    0.0053
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7301: real time    3.7606

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1100119E-01  (-0.1185878E-01)
 number of electron     895.9999549 magnetization 
 augmentation part      199.8301198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2164  1.9885  1.9885  1.9153  1.4985  1.4985  1.3548  1.3548  1.1299  0.7903
  0.7903  0.9042  0.9042  0.9533  0.9533  0.6737  0.6737  0.7559  0.7559  0.5963
  0.5963  0.4377  0.4377  0.4475  0.4475  0.2754  0.2754  0.4910  0.4353  0.4353
  0.3621  0.3621  0.2969  0.3325  0.3713  0.3713  0.4087  0.3707  0.3707

  free energy =  -0.143121117332E+04  energy without entropy=  -0.143115640523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0900
    SETDIJ:  cpu time    0.0256: real time    0.0280
     EDDAV:  cpu time    3.5454: real time    3.5457
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time    3.6989: real time    3.7358

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5750073E-03  (-0.7657847E-03)
 number of electron     895.9999549 magnetization 
 augmentation part      199.8306319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.1856  2.0317  2.0317  1.8106  1.6140  1.2519  1.2519  1.1627  1.1627  0.9343
  0.9343  0.8932  0.6986  0.6986  0.7741  0.5959  0.5959  0.5784  0.5062  0.5062
  0.4656  0.4656  0.2467  0.2467  0.4385  0.4385  0.2798  0.3611  0.3611  0.4053
  0.4053  0.4326  0.3995  0.3995  0.3402

  free energy =  -0.143121174832E+04  energy without entropy=  -0.143115699333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0870
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4598: real time    2.4600
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.5941: real time    2.6421

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6686048E-04  (-0.1038898E-03)
 number of electron     895.9999549 magnetization 
 augmentation part      199.8302602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.1331  2.0805  2.0805  1.7757  1.6819  1.6819  1.1729  1.1729  1.0908  1.0908
  0.9697  0.8767  0.7423  0.7423  0.6163  0.6163  0.7350  0.5078  0.5078  0.4671
  0.4671  0.2342  0.2342  0.5364  0.5364  0.4249  0.4249  0.2682  0.3145  0.3813
  0.3813  0.3807  0.3807  0.3572  0.4065  0.4065

  free energy =  -0.143121181518E+04  energy without entropy=  -0.143115708114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3132(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0783
    SETDIJ:  cpu time    0.0242: real time    0.0253
     EDDAV:  cpu time    1.9956: real time    1.9958
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0672: real time    2.1007

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1183296E-04  (-0.2158592E-04)
 number of electron     895.9999549 magnetization 
 augmentation part      199.8302602 magnetization 

  free energy =  -0.143121182702E+04  energy without entropy=  -0.143115701100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.90890-17049.52463-17165.36539   -64.33583  -184.76259  -524.04659
  Hartree  2460.75645  2674.37992  2571.28885   -78.65914  -199.86142  -386.67514
  E(xc)   -3994.10072 -3993.55487 -3995.45939     2.75966     2.22536    -0.19190
  Local    2549.13606  2089.58723  2309.88060   141.02938   391.21118   907.39116
  n-local -2689.24942 -2689.24942 -2689.24942     0.00000     0.00000     0.00000
  augment  1408.62417  1408.62417  1408.62417     0.00000     0.00000     0.00000
  Kinetic 10515.88354 10525.51522 10512.22334    -1.09924    -2.60008     1.02674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.49029    -9.85386   -23.68872    -0.30516     6.21244    -2.49573
  in kB     -15.97616    -6.99977   -16.82747    -0.21677     4.41306    -1.77286
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.37 kB
  Total+kin.     2.902      10.297       2.900      -0.935       5.759       0.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.21182702 eV

  energy  without entropy=    -1431.15701100  energy(sigma->0) =    -1431.19355501
 
 d Force =-0.1616731E+00[-0.295E+00,-0.285E-01]  d Energy =-0.1622007E+00 0.528E-03
 d Force = 0.6031093E+00[-0.133E+01, 0.253E+01]  d Ewald  = 0.6031710E+00-0.618E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.211827  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.813140 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5439: real time    0.7063
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4632.19       4584.66

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   17.9573: real time   18.4153


--------------------------------------- Iteration   3133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0713
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7578: real time    3.7582
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8905: real time    3.9217

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1521351E+00  (-0.8511325E-02)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8252547 magnetization 

  free energy =  -0.143105968006E+04  energy without entropy=  -0.143099901517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0695
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5933: real time    3.5937
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7376: real time    3.7608

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1185742E-01  (-0.1261175E-01)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8226919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.1661  2.1133  2.1133  1.8791  1.8791  1.5406  1.3640  1.3640  1.1082  1.1082
  0.8397  0.8397  0.9830  0.9125  0.6545  0.6545  0.7468  0.5888  0.5247  0.5247
  0.4583  0.4583  0.5276  0.5276  0.4367  0.4367  0.2145  0.2621  0.2621  0.3168
  0.3855  0.3855  0.3798  0.3798  0.4114  0.4114  0.3509  0.3807

  free energy =  -0.143107153748E+04  energy without entropy=  -0.143101098117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0773
    SETDIJ:  cpu time    0.0238: real time    0.0334
     EDDAV:  cpu time    3.3912: real time    3.3916
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5225: real time    3.5724

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5973818E-03  (-0.7446325E-03)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8230942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.1851  2.0785  2.0785  1.9034  1.9034  1.5383  1.5383  1.1358  1.1358  1.0494
  1.0494  0.9925  0.8564  0.8564  0.6445  0.6445  0.6796  0.6796  0.6974  0.5064
  0.5064  0.4555  0.4555  0.4559  0.4559  0.2368  0.2368  0.2752  0.4702  0.4702
  0.4078  0.4078  0.3191  0.3272  0.3272  0.3866  0.3866  0.4052  0.4052

  free energy =  -0.143107213486E+04  energy without entropy=  -0.143101165517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0796
    SETDIJ:  cpu time    0.0244: real time    0.0249
     EDDAV:  cpu time    2.4448: real time    2.4452
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5233: real time    2.5520

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6409729E-04  (-0.9044047E-04)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8230942 magnetization 

  free energy =  -0.143107219896E+04  energy without entropy=  -0.143101174544E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5648: real time    0.5649
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.47645-17038.19079-17165.21216   -77.22177  -189.58933  -518.08865
  Hartree  2452.14452  2681.78736  2571.51165   -87.47539  -206.04749  -382.44190
  E(xc)   -3993.85544 -3993.57206 -3995.40336     2.64037     2.26730    -0.18726
  Local    2569.56603  2070.86581  2309.74227   162.45692   402.38133   897.38828
  n-local -2688.79669 -2688.79669 -2688.79669     0.00000     0.00000     0.00000
  augment  1408.56332  1408.56332  1408.56332     0.00000     0.00000     0.00000
  Kinetic 10515.85269 10524.98719 10511.80670    -0.37462    -3.03064     1.31051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.63351    -9.98734   -23.41976     0.02550     5.98117    -2.01902
  in kB     -16.07790    -7.09459   -16.63642     0.01812     4.24877    -1.43423
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.37 kB
  Total+kin.     2.340      10.359       3.411      -0.726       5.558       0.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.07219896 eV

  energy  without entropy=    -1431.01174544  energy(sigma->0) =    -1431.05204779
 
 d Force =-0.1392322E+00[-0.271E+00,-0.706E-02]  d Energy =-0.1396281E+00 0.396E-03
 d Force = 0.1080632E+01[-0.835E+00, 0.300E+01]  d Ewald  = 0.1080969E+01-0.337E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.1373


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.072199  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.673512 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5448: real time    0.6998
    FEWALD:  cpu time    0.0078: real time    0.0119

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4632.89       4585.78

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6667: real time   16.0617


--------------------------------------- Iteration   3134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0944
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.7190: real time    3.7194
       DOS:  cpu time    0.0021: real time    0.0064
    CHARGE:  cpu time    0.0589: real time    0.0608
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8491: real time    3.9092

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1281054E+00  (-0.8003179E-02)
 number of electron     895.9999586 magnetization 
 augmentation part      199.8163937 magnetization 

  free energy =  -0.143094402941E+04  energy without entropy=  -0.143088146325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0697: real time    0.1001
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6120: real time    3.6124
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7768: real time    3.8085

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1168382E-01  (-0.1244328E-01)
 number of electron     895.9999586 magnetization 
 augmentation part      199.8146682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1357  2.0733  2.0733  1.7971  1.7971  1.3254  1.3254  1.1167  1.1167  1.0142
  1.0142  1.0747  0.6730  0.6730  0.6331  0.6331  0.5854  0.5854  0.4356  0.4356
  0.4640  0.4640  0.4895  0.4895  0.4533  0.4533  0.2693  0.2693  0.2683  0.4086
  0.4086  0.3238  0.3238  0.3925  0.3184  0.3495

  free energy =  -0.143095571324E+04  energy without entropy=  -0.143089339136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0921
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.4612: real time    3.4619
       DOS:  cpu time    0.0021: real time    0.0057
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6091: real time    3.6514

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5725452E-03  (-0.6937128E-03)
 number of electron     895.9999586 magnetization 
 augmentation part      199.8151001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.1659  2.0499  2.0499  1.8446  1.8446  1.3177  1.3177  1.0729  1.0729  1.1175
  1.1175  1.0746  0.6731  0.6731  0.6386  0.6386  0.6046  0.6046  0.4169  0.4169
  0.4629  0.4629  0.5073  0.5073  0.2634  0.2634  0.4753  0.4389  0.4389  0.4191
  0.4191  0.2683  0.3219  0.3219  0.3187  0.3932  0.3517

  free energy =  -0.143095628578E+04  energy without entropy=  -0.143089386314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0720
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3177: real time    2.3180
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3912: real time    2.4172

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5627264E-04  (-0.7515896E-04)
 number of electron     895.9999586 magnetization 
 augmentation part      199.8151001 magnetization 

  free energy =  -0.143095634205E+04  energy without entropy=  -0.143089394675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.84484-17027.67069-17164.98042   -91.17990  -195.24620  -509.31665
  Hartree  2443.68940  2688.16399  2572.23139   -96.75355  -212.78599  -376.51032
  E(xc)   -3993.61287 -3993.59129 -3995.33234     2.52069     2.29932    -0.19908
  Local    2589.60517  2053.91878  2308.93635   185.33808   414.85630   882.90368
  n-local -2688.25749 -2688.25749 -2688.25749     0.00000     0.00000     0.00000
  augment  1408.52799  1408.52799  1408.52799     0.00000     0.00000     0.00000
  Kinetic 10515.74657 10524.38847 10511.39122     0.36501    -3.37651     1.63835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.77755   -10.15174   -23.11480     0.29033     5.74692    -1.48403
  in kB     -16.18022    -7.21137   -16.41979     0.20624     4.08237    -1.05419
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.37 kB
  Total+kin.     1.788      10.406       3.929      -0.575       5.359       0.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.95634205 eV

  energy  without entropy=    -1430.89394675  energy(sigma->0) =    -1430.93554362
 
 d Force =-0.1155206E+00[-0.248E+00, 0.166E-01]  d Energy =-0.1158569E+00 0.336E-03
 d Force = 0.1616290E+01[-0.295E+00, 0.353E+01]  d Ewald  = 0.1616927E+01-0.637E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.956342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.557655 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5155: real time    0.6054
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4631.91       4586.20

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5848: real time   15.9375


--------------------------------------- Iteration   3135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1129
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.7335: real time    3.7340
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8612: real time    3.9389

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1036292E+00  (-0.6467426E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.8103139 magnetization 

  free energy =  -0.143085265657E+04  energy without entropy=  -0.143079237526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0697
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6488: real time    3.6491
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8137

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1014402E-01  (-0.1085747E-01)
 number of electron     895.9999655 magnetization 
 augmentation part      199.8054804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.0776  2.0776  2.0676  1.8112  1.8112  1.3357  1.3357  1.1738  1.1738  1.1083
  1.1083  1.0653  0.6283  0.6283  0.7581  0.7581  0.6094  0.6094  0.5661  0.5661
  0.4583  0.4583  0.4591  0.4591  0.2778  0.2778  0.5484  0.2883  0.2883  0.3209
  0.3209  0.4595  0.4595  0.4021  0.4021  0.3457  0.3776  0.4047  0.4682

  free energy =  -0.143086280059E+04  energy without entropy=  -0.143080257437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0675
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4418: real time    3.4423
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5804: real time    3.6055

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5383780E-03  (-0.6586286E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.8062348 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0553  2.0553  1.8767  1.8767  1.7112  1.3304  1.2069  1.2069  0.9720  0.9720
  0.8323  0.8323  0.8331  0.5505  0.5505  0.6725  0.6725  0.5103  0.5103  0.4323
  0.4323  0.2508  0.2852  0.2852  0.5282  0.4783  0.4783  0.3882  0.3882  0.3138
  0.3138  0.4636  0.3379  0.3835  0.3835

  free energy =  -0.143086333896E+04  energy without entropy=  -0.143080328852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0679
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time    2.3664: real time    2.3710
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4326: real time    2.4681

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5976425E-04  (-0.8119700E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.8062348 magnetization 

  free energy =  -0.143086339873E+04  energy without entropy=  -0.143080322594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0371: real time    0.0372
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0459
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.82231-17018.12881-17164.71946  -106.03808  -201.76595  -497.88412
  Hartree  2435.72037  2694.00210  2572.50355  -106.50554  -220.04656  -368.98138
  E(xc)   -3993.38089 -3993.62061 -3995.25334     2.40126     2.32128    -0.22230
  Local    2608.77104  2038.39286  2308.48818   209.52181   428.62416   864.20549
  n-local -2687.59607 -2687.59607 -2687.59607     0.00000     0.00000     0.00000
  augment  1408.50960  1408.50960  1408.50960     0.00000     0.00000     0.00000
  Kinetic 10515.54752 10523.72487 10510.96977     1.10470    -3.64633     1.96565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.88223   -10.34755   -22.72924     0.48414     5.48659    -0.91666
  in kB     -16.25458    -7.35047   -16.14590     0.34392     3.89744    -0.65116
  external pressure =      -13.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.40 kB
  Total+kin.     1.283      10.436       4.481      -0.481       5.146       0.844


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.86339873 eV

  energy  without entropy=    -1430.80322594  energy(sigma->0) =    -1430.84334113
 
 d Force =-0.9259510E-01[-0.225E+00, 0.399E-01]  d Energy =-0.9294333E-01 0.348E-03
 d Force = 0.2174004E+01[ 0.259E+00, 0.409E+01]  d Ewald  = 0.2174921E+01-0.917E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1478


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0136

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.863399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.464711 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5298: real time    0.7181
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4636.41       4585.64

    ORTHCH:  cpu time    0.2567: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6115: real time   16.1179


--------------------------------------- Iteration   3136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0642
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7156: real time    3.7159
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8426: real time    3.8705

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8278658E-01  (-0.6806903E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.8007273 magnetization 

  free energy =  -0.143078055238E+04  energy without entropy=  -0.143072593192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0784
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6252: real time    3.6256
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0640
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7699: real time    3.8035

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9697557E-02  (-0.1041740E-01)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7958528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.0743  2.0743  1.9428  1.9428  1.7257  1.3188  1.1910  1.1910  1.1170  1.1170
  0.8770  0.8770  0.6086  0.6086  0.8061  0.7057  0.7057  0.6214  0.5090  0.5090
  0.4428  0.4428  0.2802  0.2802  0.4825  0.4825  0.2774  0.4008  0.4008  0.3085
  0.3317  0.3317  0.4285  0.4285  0.4650  0.3868  0.3578

  free energy =  -0.143079024994E+04  energy without entropy=  -0.143073564009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0825
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.5232: real time    3.5243
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6593: real time    3.7031

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5171360E-03  (-0.6275722E-03)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7969232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.0772  2.0772  1.9362  1.9362  1.6769  1.2956  1.2956  1.2753  1.0899  1.0899
  0.8634  0.8634  0.9235  0.6129  0.6129  0.7018  0.7018  0.5597  0.5597  0.5113
  0.5113  0.5553  0.2704  0.2704  0.4398  0.4398  0.3519  0.3519  0.4487  0.4487
  0.2853  0.3119  0.3333  0.3333  0.4291  0.3886  0.3886  0.3992

  free energy =  -0.143079076707E+04  energy without entropy=  -0.143073628478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2775: real time    2.2793
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3556: real time    2.3769

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4907445E-04  (-0.7192545E-04)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7969232 magnetization 

  free energy =  -0.143079081615E+04  energy without entropy=  -0.143073640827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17346.20766-17009.71407-17164.46885  -121.59663  -209.16638  -483.98218
  Hartree  2427.67692  2698.99294  2573.07174  -116.51856  -227.62113  -360.01643
  E(xc)   -3993.16126 -3993.66247 -3995.17062     2.28600     2.33771    -0.25416
  Local    2627.42808  2024.73535  2307.62521   234.62677   443.51555   841.66566
  n-local -2686.90368 -2686.90368 -2686.90368     0.00000     0.00000     0.00000
  augment  1408.50887  1408.50887  1408.50887     0.00000     0.00000     0.00000
  Kinetic 10515.27529 10523.06455 10510.60123     1.81932    -3.85869     2.25330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.01493   -10.61000   -22.36758     0.61690     5.20706    -0.33381
  in kB     -16.34884    -7.53690   -15.88899     0.43822     3.69888    -0.23712
  external pressure =      -13.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.40 kB
  Total+kin.     0.783      10.421       4.988      -0.436       4.928       1.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.79081615 eV

  energy  without entropy=    -1430.73640827  energy(sigma->0) =    -1430.77268019
 
 d Force =-0.7218382E-01[-0.206E+00, 0.613E-01]  d Energy =-0.7258258E-01 0.399E-03
 d Force = 0.2718765E+01[ 0.791E+00, 0.465E+01]  d Ewald  = 0.2719930E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1366


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.790816  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.392129 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5390: real time    0.6705
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4634.02       4582.97

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5846: real time   15.9481


--------------------------------------- Iteration   3137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0738
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7542: real time    3.7545
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8851: real time    3.9182

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6629676E-01  (-0.6168751E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7910914 magnetization 

  free energy =  -0.143072447031E+04  energy without entropy=  -0.143067797980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0819
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6486: real time    3.6489
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7780: real time    3.8246

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9340109E-02  (-0.1005751E-01)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7884156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1837  1.9586  1.8898  1.8898  1.4517  1.4517  1.0109  1.0109  0.9990  0.9990
  0.8859  0.8859  0.5887  0.5887  0.6536  0.6536  0.6673  0.6673  0.4768  0.4768
  0.2160  0.5132  0.2764  0.3086  0.3086  0.3148  0.3148  0.4304  0.4304  0.3867
  0.3867  0.4257  0.4257  0.4037  0.4037

  free energy =  -0.143073381042E+04  energy without entropy=  -0.143068737268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0764
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4756: real time    3.4759
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6173: real time    3.6465

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4913648E-03  (-0.5933695E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7893581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.2017  1.9706  1.8867  1.8867  1.4490  1.4490  1.0144  1.0144  1.0121  1.0121
  0.9274  0.9274  0.6130  0.6130  0.6825  0.6825  0.6661  0.6661  0.4617  0.4617
  0.2140  0.4168  0.4168  0.3254  0.3254  0.5035  0.2875  0.3147  0.3147  0.3885
  0.3885  0.4341  0.4341  0.4282  0.3963  0.3963

  free energy =  -0.143073430179E+04  energy without entropy=  -0.143068780822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0594: real time    0.0983
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2084: real time    2.2086
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2952: real time    2.3347

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.5071059E-04  (-0.6675614E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7893581 magnetization 

  free energy =  -0.143073435250E+04  energy without entropy=  -0.143068788009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17356.80151-17002.55321-17164.25528  -137.63244  -217.44801  -467.83571
  Hartree  2420.08062  2702.91038  2573.66895  -126.70260  -235.64139  -349.59040
  E(xc)   -3992.95069 -3993.71685 -3995.07949     2.17518     2.34709    -0.29241
  Local    2644.94098  2013.36881  2306.73978   260.34126   459.66157   815.50761
  n-local -2686.21548 -2686.21548 -2686.21548     0.00000     0.00000     0.00000
  augment  1408.54512  1408.54512  1408.54512     0.00000     0.00000     0.00000
  Kinetic 10514.97090 10522.49495 10510.28599     2.47891    -4.01021     2.46601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.06153   -10.79775   -21.94187     0.66031     4.90906     0.25510
  in kB     -16.38195    -7.67027   -15.58659     0.46906     3.48719     0.18121
  external pressure =      -13.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.45 kB
  Total+kin.     0.372      10.458       5.510      -0.456       4.708       1.378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.73435250 eV

  energy  without entropy=    -1430.68788009  energy(sigma->0) =    -1430.71886170
 
 d Force =-0.5626604E-01[-0.191E+00, 0.789E-01]  d Energy =-0.5646365E-01 0.198E-03
 d Force = 0.3217884E+01[ 0.127E+01, 0.516E+01]  d Ewald  = 0.3219226E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1506


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0087

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.734352  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.335665 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5413: real time    0.6556
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4632.05       4583.81

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5489: real time   15.9599


--------------------------------------- Iteration   3138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0694
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6902: real time    3.6905
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8211: real time    3.8502

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.5558118E-01  (-0.6281234E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7864547 magnetization 

  free energy =  -0.143067872061E+04  energy without entropy=  -0.143064045604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0849
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6258: real time    3.6261
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.7560: real time    3.8056

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9347416E-02  (-0.1007963E-01)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7803461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.2171  1.9806  1.8979  1.8979  1.4660  1.4660  1.0746  1.0746  1.0398  1.0398
  0.9992  0.9992  0.6241  0.6241  0.7096  0.7096  0.6918  0.4689  0.4689  0.6231
  0.6231  0.4520  0.4520  0.3360  0.3360  0.2586  0.2979  0.2979  0.4676  0.4676
  0.3331  0.3331  0.4570  0.4222  0.4222  0.3935  0.3935  0.3867

  free energy =  -0.143068806802E+04  energy without entropy=  -0.143064986387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0742
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4830: real time    3.4834
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6243: real time    3.6516

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4679734E-03  (-0.6162741E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7824217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.2191  2.0366  1.8743  1.8743  1.4882  1.4882  1.1056  1.1056  1.0697  1.0697
  0.9946  0.9946  0.6297  0.6297  0.7214  0.7214  0.6993  0.6993  0.6415  0.6415
  0.4703  0.4703  0.2569  0.3353  0.3353  0.5081  0.4749  0.4749  0.3066  0.3066
  0.3159  0.3159  0.4236  0.4236  0.4087  0.4087  0.3752  0.3752  0.3844

  free energy =  -0.143068853599E+04  energy without entropy=  -0.143065072305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0851
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3484: real time    2.3487
       DOS:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.4102: real time    2.4621

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2970306E-04  (-0.9124140E-04)
 number of electron     895.9999785 magnetization 
 augmentation part      199.7824217 magnetization 

  free energy =  -0.143068856570E+04  energy without entropy=  -0.143065074206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.41250-16996.74822-17164.09397  -153.90225  -226.59578  -449.69504
  Hartree  2412.90433  2705.75542  2574.34320  -136.96552  -244.14643  -337.96158
  E(xc)   -3992.76802 -3993.79461 -3994.99805     2.07055     2.34953    -0.33629
  Local    2661.11393  2004.38925  2305.72445   286.36274   477.10421   786.19598
  n-local -2685.49000 -2685.49000 -2685.49000     0.00000     0.00000     0.00000
  augment  1408.59484  1408.59484  1408.59484     0.00000     0.00000     0.00000
  Kinetic 10514.63041 10521.97736 10509.99904     3.08892    -4.09786     2.57364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.05849   -10.94744   -21.55197     0.65445     4.61366     0.77671
  in kB     -16.37978    -7.77660   -15.30962     0.46489     3.27735     0.55175
  external pressure =      -13.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.51 kB
  Total+kin.     0.030      10.521       5.972      -0.511       4.503       1.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.68856570 eV

  energy  without entropy=    -1430.65074206  energy(sigma->0) =    -1430.67595782
 
 d Force =-0.4589680E-01[-0.183E+00, 0.911E-01]  d Energy =-0.4578680E-01-0.110E-03
 d Force = 0.3643660E+01[ 0.167E+01, 0.561E+01]  d Ewald  = 0.3645080E+01-0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1414


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.688566  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.289878 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5209: real time    0.6382
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4633.17       4582.97

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5555: real time   15.9943


--------------------------------------- Iteration   3139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0760
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7654: real time    3.7659
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8941: real time    3.9334

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5202434E-01  (-0.8309338E-02)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7794876 magnetization 

  free energy =  -0.143063651166E+04  energy without entropy=  -0.143060667440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0723
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.5832: real time    3.5837
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7275: real time    3.7523

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1106042E-01  (-0.1188688E-01)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7733369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.2087  2.1416  1.8120  1.8120  1.5569  1.5569  1.2110  1.0441  1.0441  0.9623
  0.9623  0.7770  0.7770  0.7998  0.7998  0.6256  0.5667  0.5667  0.5815  0.4648
  0.4648  0.2401  0.3305  0.3305  0.4730  0.4730  0.3171  0.3171  0.4242  0.4242
  0.3409  0.3409  0.3988  0.3988  0.3605  0.3605

  free energy =  -0.143064757208E+04  energy without entropy=  -0.143061751543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.1247
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.4555: real time    3.4559
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5981: real time    3.6755

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5398421E-03  (-0.7192270E-03)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7742168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.2108  2.1360  1.8191  1.8191  1.5626  1.5626  1.2109  1.0446  1.0446  0.9863
  0.9863  0.7887  0.7887  0.8335  0.8335  0.5665  0.5665  0.6311  0.5770  0.5419
  0.5419  0.4255  0.4255  0.3470  0.3470  0.2375  0.4186  0.4186  0.3465  0.3465
  0.3152  0.3152  0.3949  0.3949  0.3632  0.3632  0.3956

  free energy =  -0.143064811192E+04  energy without entropy=  -0.143061833792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0685
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    2.3852: real time    2.3856
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4644: real time    2.4822

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.6329780E-04  (-0.8946390E-04)
 number of electron     895.9999753 magnetization 
 augmentation part      199.7742168 magnetization 

  free energy =  -0.143064817522E+04  energy without entropy=  -0.143061833356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0363: real time    0.0364
    FORNL :  cpu time    0.5612: real time    0.5619
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17374.86716-16992.37354-17163.99285  -170.15317  -236.57987  -429.83131
  Hartree  2406.47510  2707.56555  2574.93743  -147.24905  -252.65095  -325.22196
  E(xc)   -3992.62422 -3993.91112 -3994.93335     1.97711     2.34462    -0.38762
  Local    2675.46967  1997.85532  2304.74225   312.41257   495.27638   754.03466
  n-local -2684.79293 -2684.79293 -2684.79293     0.00000     0.00000     0.00000
  augment  1408.61735  1408.61735  1408.61735     0.00000     0.00000     0.00000
  Kinetic 10514.26780 10521.55943 10509.72894     3.61793    -4.09011     2.57323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.08587   -11.11142   -21.32465     0.60538     4.30008     1.16700
  in kB     -16.39924    -7.89309   -15.14814     0.43004     3.05460     0.82899
  external pressure =      -13.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.52 kB
  Total+kin.    -0.298      10.569       6.282      -0.596       4.299       1.697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.64817522 eV

  energy  without entropy=    -1430.61833356  energy(sigma->0) =    -1430.63822800
 
 d Force =-0.4053801E-01[-0.179E+00, 0.976E-01]  d Energy =-0.4039048E-01-0.148E-03
 d Force = 0.3977371E+01[ 0.198E+01, 0.598E+01]  d Ewald  = 0.3978815E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.648175  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.249488 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5120: real time    0.6094
    FEWALD:  cpu time    0.0083: real time    0.0086

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4634.86       4582.55

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6040: real time   15.9731


--------------------------------------- Iteration   3140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0640
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6896: real time    3.6901
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8199: real time    3.8476

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4947112E-01  (-0.6863515E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.7713707 magnetization 

  free energy =  -0.143059864080E+04  energy without entropy=  -0.143057511210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0661
    SETDIJ:  cpu time    0.0244: real time    0.0248
     EDDAV:  cpu time    3.6209: real time    3.6214
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7519: real time    3.7840

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9116990E-02  (-0.1004923E-01)
 number of electron     895.9999742 magnetization 
 augmentation part      199.7682765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.2867  2.1315  1.7911  1.7420  1.7420  1.4466  1.2195  1.2195  1.1797  1.0445
  1.0445  0.9090  0.9090  0.7867  0.7867  0.6261  0.6261  0.6857  0.4399  0.4399
  0.5552  0.5552  0.5693  0.3267  0.3267  0.2343  0.3241  0.3241  0.3028  0.4251
  0.4251  0.4690  0.4231  0.4231  0.3437  0.3666  0.3666  0.3895  0.3895

  free energy =  -0.143060775779E+04  energy without entropy=  -0.143058447704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0789
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4866: real time    3.4869
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6306: real time    3.6611

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4556511E-03  (-0.6172839E-03)
 number of electron     895.9999742 magnetization 
 augmentation part      199.7692810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  2.2190  1.9552  1.5293  1.5293  1.4961  1.1802  1.1802  1.2143  1.2143  0.9044
  0.9044  0.6715  0.6715  0.7371  0.7371  0.7775  0.5961  0.3505  0.3505  0.2206
  0.4366  0.4366  0.2890  0.2890  0.5059  0.5059  0.3221  0.3975  0.3975  0.3963
  0.3963  0.3659  0.3659  0.4138  0.4010

  free energy =  -0.143060821344E+04  energy without entropy=  -0.143058486255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0802
    SETDIJ:  cpu time    0.0255: real time    0.0297
     EDDAV:  cpu time    2.3261: real time    2.3266
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4016: real time    2.4387

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3956167E-04  (-0.7581007E-04)
 number of electron     895.9999742 magnetization 
 augmentation part      199.7692810 magnetization 

  free energy =  -0.143060825300E+04  energy without entropy=  -0.143058500594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5590: real time    0.5614
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17382.01894-16989.47193-17163.94910  -186.12836  -247.35919  -408.52709
  Hartree  2400.81448  2708.23808  2575.64289  -157.39199  -261.49187  -311.54851
  E(xc)   -3992.51070 -3994.04855 -3994.87731     1.88672     2.32307    -0.44140
  Local    2687.86276  1993.91606  2303.66573   338.08134   514.47524   719.51907
  n-local -2684.10542 -2684.10542 -2684.10542     0.00000     0.00000     0.00000
  augment  1408.66422  1408.66422  1408.66422     0.00000     0.00000     0.00000
  Kinetic 10513.95884 10521.29915 10509.54459     4.08299    -3.97177     2.48001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.96623   -11.13986   -21.04588     0.53071     3.97547     1.48208
  in kB     -16.31425    -7.91329   -14.95011     0.37699     2.82401     1.05281
  external pressure =      -13.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.61 kB
  Total+kin.    -0.484      10.711       6.591      -0.696       4.103       1.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.60825300 eV

  energy  without entropy=    -1430.58500594  energy(sigma->0) =    -1430.60050398
 
 d Force =-0.3967697E-01[-0.179E+00, 0.998E-01]  d Energy =-0.3992221E-01 0.245E-03
 d Force = 0.4204615E+01[ 0.218E+01, 0.623E+01]  d Ewald  = 0.4206001E+01-0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.608253  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.209566 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5288: real time    0.6002
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4632.19       4581.00

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5395: real time   15.8955


--------------------------------------- Iteration   3141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0704
    SETDIJ:  cpu time    0.0257: real time    0.0267
     EDDAV:  cpu time    3.7768: real time    3.7771
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    3.9377

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5305155E-01  (-0.6539435E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7693669 magnetization 

  free energy =  -0.143055516189E+04  energy without entropy=  -0.143053605128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6416: real time    3.6418
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7705: real time    3.7988

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9085399E-02  (-0.9885864E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7662883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7532
  2.2220  1.7208  1.5811  1.5811  1.5734  1.4030  1.2221  1.2221  1.1333  0.9142
  0.9142  0.9209  0.9209  0.7527  0.6276  0.6276  0.5607  0.5607  0.4487  0.4487
  0.3175  0.3175  0.2347  0.5481  0.5481  0.5168  0.3183  0.3183  0.3198  0.3319
  0.3319  0.3830  0.3830  0.3963  0.3963  0.4363  0.4141

  free energy =  -0.143056424729E+04  energy without entropy=  -0.143054534071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0749
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4554: real time    3.4558
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6047: real time    3.6258

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4449662E-03  (-0.6103863E-03)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7661964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  2.2262  1.7685  1.6342  1.6342  1.5502  1.2870  1.2870  1.1336  1.1336  0.9203
  0.9203  0.9576  0.9576  0.7141  0.7141  0.7878  0.5790  0.5790  0.3192  0.3192
  0.4312  0.4312  0.5552  0.5552  0.2406  0.5172  0.3180  0.3180  0.3863  0.3863
  0.3106  0.3316  0.3316  0.4202  0.4202  0.3731  0.3971  0.4131

  free energy =  -0.143056469225E+04  energy without entropy=  -0.143054566478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0689
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2963: real time    2.2979
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3704: real time    2.3945

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4399908E-04  (-0.7272353E-04)
 number of electron     895.9999805 magnetization 
 augmentation part      199.7661964 magnetization 

  free energy =  -0.143056473625E+04  energy without entropy=  -0.143054569398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17387.75199-16988.05526-17163.95386  -201.57490  -258.88478  -386.07289
  Hartree  2395.97828  2707.87456  2576.44674  -167.12044  -270.38775  -297.12876
  E(xc)   -3992.43761 -3994.21384 -3994.83332     1.80029     2.28896    -0.49977
  Local    2698.15252  1992.59049  2302.61541   362.83317   534.37701   683.10227
  n-local -2683.46971 -2683.46971 -2683.46971     0.00000     0.00000     0.00000
  augment  1408.72273  1408.72273  1408.72273     0.00000     0.00000     0.00000
  Kinetic 10513.65259 10521.14875 10509.41401     4.48176    -3.74577     2.32836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.78467   -11.03375   -20.68948     0.41987     3.64766     1.72921
  in kB     -16.18528    -7.83792   -14.69694     0.29826     2.59115     1.22836
  external pressure =      -12.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.76 kB
  Total+kin.    -0.588      10.945       6.917      -0.820       3.920       1.775


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.56473625 eV

  energy  without entropy=    -1430.54569398  energy(sigma->0) =    -1430.55838883
 
 d Force =-0.4307950E-01[-0.184E+00, 0.977E-01]  d Energy =-0.4351675E-01 0.437E-03
 d Force = 0.4319800E+01[ 0.226E+01, 0.637E+01]  d Ewald  = 0.4321040E+01-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.564736  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.166049 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5333: real time    0.6533
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4636.41       4577.62

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6026: real time   15.9469


--------------------------------------- Iteration   3142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0665
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8227: real time    3.8229
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9501: real time    3.9804

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5972036E-01  (-0.7381574E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7684515 magnetization 

  free energy =  -0.143050497190E+04  energy without entropy=  -0.143048747835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0803
    SETDIJ:  cpu time    0.0267: real time    0.0272
     EDDAV:  cpu time    3.6278: real time    3.6281
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7739: real time    3.8041

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9208918E-02  (-0.9904233E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7639970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7538
  2.0500  1.9258  1.7379  1.7379  1.3589  1.3589  1.1319  1.1319  0.9203  0.9203
  0.8434  0.7867  0.7867  0.5889  0.5889  0.6636  0.6636  0.6007  0.3828  0.3828
  0.4365  0.4365  0.5056  0.5056  0.3089  0.3089  0.3535  0.3535  0.4371  0.4064
  0.4064  0.3138  0.3363  0.3550  0.3550

  free energy =  -0.143051418081E+04  energy without entropy=  -0.143049689765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0684
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4381: real time    3.4387
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0069: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5763: real time    3.6023

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4830472E-03  (-0.5809446E-03)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7646851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  2.0943  1.8848  1.7717  1.7717  1.3755  1.3755  1.1602  1.1602  0.9971  0.9971
  0.8087  0.8087  0.6223  0.6223  0.7762  0.6891  0.6891  0.4924  0.4924  0.5590
  0.5590  0.4393  0.4393  0.3431  0.3431  0.3235  0.3235  0.2974  0.3569  0.3569
  0.3388  0.3992  0.3992  0.3962  0.3962  0.3657

  free energy =  -0.143051466386E+04  energy without entropy=  -0.143049736045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3238: real time    2.3240
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3960: real time    2.4202

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4852611E-04  (-0.7291146E-04)
 number of electron     895.9999943 magnetization 
 augmentation part      199.7646851 magnetization 

  free energy =  -0.143051471239E+04  energy without entropy=  -0.143049740997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17391.98827-16988.10713-17163.99345  -216.25028  -271.10383  -362.76130
  Hartree  2392.04534  2706.53934  2577.04207  -176.51387  -279.61536  -282.05450
  E(xc)   -3992.40200 -3994.40811 -3994.80375     1.71651     2.24476    -0.56517
  Local    2706.18461  1993.79989  2301.88521   386.55351   555.24678   645.10247
  n-local -2682.90330 -2682.90330 -2682.90330     0.00000     0.00000     0.00000
  augment  1408.79976  1408.79976  1408.79976     0.00000     0.00000     0.00000
  Kinetic 10513.36499 10521.11856 10509.33042     4.80780    -3.42488     2.15169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.53034   -10.79247   -20.27451     0.31366     3.34746     1.87318
  in kB     -16.00461    -7.66652   -14.40216     0.22281     2.37790     1.33063
  external pressure =      -12.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.97 kB
  Total+kin.    -0.602      11.272       7.248      -0.939       3.773       1.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.51471239 eV

  energy  without entropy=    -1430.49740997  energy(sigma->0) =    -1430.50894491
 
 d Force =-0.4987535E-01[-0.192E+00, 0.920E-01]  d Energy =-0.5002386E-01 0.149E-03
 d Force = 0.4326422E+01[ 0.225E+01, 0.641E+01]  d Ewald  = 0.4327474E+01-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.514712  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.116025 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5374: real time    0.6288
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4637.95       4578.61

    ORTHCH:  cpu time    0.2536: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6463: real time   15.9825


--------------------------------------- Iteration   3143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0691
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8269: real time    3.8272
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9537: real time    3.9860

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6710273E-01  (-0.5331897E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7691231 magnetization 

  free energy =  -0.143044756114E+04  energy without entropy=  -0.143042906245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0822
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6395: real time    3.6398
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7878: real time    3.8170

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8241677E-02  (-0.8962416E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7637884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.0711  1.8877  1.8877  1.8258  1.3568  1.3568  1.2053  1.2053  1.0244  1.0244
  0.8182  0.8182  0.8427  0.8427  0.6384  0.6384  0.7591  0.4001  0.4001  0.5556
  0.5556  0.5740  0.5740  0.5814  0.3148  0.3148  0.3812  0.3812  0.3482  0.3482
  0.3242  0.3242  0.4166  0.4166  0.4100  0.3894  0.3728  0.3728

  free energy =  -0.143045580281E+04  energy without entropy=  -0.143043749470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4573: real time    3.4576
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.5903: real time    3.6165

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4115935E-03  (-0.5124041E-03)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7659480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.0669  1.8913  1.8913  1.7978  1.3696  1.3696  1.2547  1.2547  1.0465  1.0465
  0.8034  0.8034  0.8289  0.8289  0.6844  0.6844  0.7578  0.6527  0.6527  0.5405
  0.5405  0.5381  0.5381  0.3694  0.3694  0.4188  0.4188  0.3124  0.3124  0.3542
  0.3542  0.3219  0.3219  0.4280  0.4280  0.3755  0.3755  0.3807  0.3807

  free energy =  -0.143045621441E+04  energy without entropy=  -0.143043781847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0839
    SETDIJ:  cpu time    0.0253: real time    0.0262
     EDDAV:  cpu time    2.2385: real time    2.2388
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3021: real time    2.3508

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3036900E-04  (-0.6153885E-04)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7659480 magnetization 

  free energy =  -0.143045624477E+04  energy without entropy=  -0.143043792201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17394.68719-16989.58655-17164.04991  -229.92949  -283.96300  -338.87972
  Hartree  2389.33584  2704.17535  2578.01619  -185.15864  -288.82568  -266.61257
  E(xc)   -3992.40343 -3994.62865 -3994.78612     1.63532     2.18758    -0.63646
  Local    2711.59426  1997.60235  2300.88195   408.61194   576.64864   606.12043
  n-local -2682.37769 -2682.37769 -2682.37769     0.00000     0.00000     0.00000
  augment  1408.88736  1408.88736  1408.88736     0.00000     0.00000     0.00000
  Kinetic 10513.12305 10521.19084 10509.31494     5.03784    -3.01895     1.98998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.15927   -10.36846   -19.74475     0.19697     3.02858     1.98167
  in kB     -15.74102    -7.36532   -14.02584     0.13992     2.15138     1.40769
  external pressure =      -12.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.28 kB
  Total+kin.    -0.496      11.726       7.623      -1.065       3.628       1.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.45624477 eV

  energy  without entropy=    -1430.43792201  energy(sigma->0) =    -1430.45013719
 
 d Force =-0.5852227E-01[-0.201E+00, 0.838E-01]  d Energy =-0.5846761E-01-0.547E-04
 d Force = 0.4233994E+01[ 0.213E+01, 0.634E+01]  d Ewald  = 0.4234811E+01-0.817E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1363


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.456245  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.057557 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5283: real time    0.6139
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4637.39       4577.34

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5778: real time   15.9594


--------------------------------------- Iteration   3144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1032
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8046: real time    3.8049
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9306: real time    3.9980

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7453224E-01  (-0.4457140E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7726514 magnetization 

  free energy =  -0.143038168216E+04  energy without entropy=  -0.143035942574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6731: real time    3.6735
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8311

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6783625E-02  (-0.7596773E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7684938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1397  1.9156  1.9156  1.7122  1.4626  1.4626  1.3099  0.9373  0.9373  0.9260
  0.9260  0.9359  0.9359  0.7863  0.7863  0.5788  0.5788  0.7302  0.6137  0.4688
  0.4688  0.4199  0.4199  0.3133  0.3133  0.3886  0.3886  0.3065  0.3065  0.3002
  0.4102  0.3861  0.3861  0.3411  0.3613  0.3613

  free energy =  -0.143038846579E+04  energy without entropy=  -0.143036651875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0769
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3929: real time    3.3932
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5230: real time    3.5644

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3302709E-03  (-0.4506466E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7686103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.1592  1.8913  1.8913  1.6661  1.5009  1.5009  1.2825  0.9576  0.9576  0.9850
  0.9850  0.9310  0.9310  0.8383  0.8383  0.7298  0.5742  0.5742  0.6022  0.4881
  0.4881  0.3323  0.3323  0.4191  0.4191  0.3073  0.3073  0.3609  0.3609  0.4129
  0.4129  0.3059  0.3059  0.3683  0.3683  0.3474  0.3474

  free energy =  -0.143038879606E+04  energy without entropy=  -0.143036676247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1786: real time    2.1789
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2538: real time    2.2783

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2535744E-04  (-0.5187090E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7686103 magnetization 

  free energy =  -0.143038882142E+04  energy without entropy=  -0.143036681115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0696: real time    0.0697
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0407: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.84528-16992.43344-17164.10039  -242.41134  -297.41007  -314.70668
  Hartree  2387.31419  2700.70601  2578.66127  -193.21762  -298.07857  -250.59930
  E(xc)   -3992.43985 -3994.88369 -3994.78341     1.55550     2.12532    -0.70688
  Local    2714.80320  2003.83486  2300.17913   429.00180   598.62831   566.20125
  n-local -2681.92848 -2681.92848 -2681.92848     0.00000     0.00000     0.00000
  augment  1408.96115  1408.96115  1408.96115     0.00000     0.00000     0.00000
  Kinetic 10512.98606 10521.44327 10509.42205     5.15498    -2.57415     1.86978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.78049    -9.93180   -19.22017     0.08332     2.69083     2.05817
  in kB     -15.47195    -7.05513   -13.65321     0.05919     1.91145     1.46204
  external pressure =      -12.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.60 kB
  Total+kin.    -0.347      12.187       7.959      -1.188       3.483       1.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.38882142 eV

  energy  without entropy=    -1430.36681115  energy(sigma->0) =    -1430.38148466
 
 d Force =-0.6738582E-01[-0.210E+00, 0.751E-01]  d Energy =-0.6742336E-01 0.375E-04
 d Force = 0.4054501E+01[ 0.193E+01, 0.618E+01]  d Ewald  = 0.4055088E+01-0.587E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1187


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.388821  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.990134 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5310: real time    0.5865
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4640.77       4573.27

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4746: real time   15.8577


--------------------------------------- Iteration   3145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.1384
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6874: real time    3.6877
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8198: real time    3.9191

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8159230E-01  (-0.4254431E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7762424 magnetization 

  free energy =  -0.143030720376E+04  energy without entropy=  -0.143027906378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0656
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.6067: real time    3.6070
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7400: real time    3.7699

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6535902E-02  (-0.7238882E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7724224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.1604  1.9002  1.9002  1.6995  1.5852  1.5852  1.1830  1.0592  1.0592  0.9284
  0.9284  0.9369  0.9369  0.9501  0.9501  0.7128  0.7128  0.7631  0.5212  0.5212
  0.5474  0.4730  0.4730  0.4129  0.4129  0.3036  0.3036  0.2686  0.2986  0.3336
  0.3336  0.3485  0.3825  0.3825  0.3981  0.3981  0.4221  0.4221  0.4051

  free energy =  -0.143031373966E+04  energy without entropy=  -0.143028580882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0642
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3215: real time    3.3224
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4612: real time    3.4827

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2772844E-03  (-0.4497059E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7716849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.0943  1.7158  1.7158  1.6723  1.6723  1.3662  1.2343  1.2343  1.0157  1.0157
  0.8750  0.8425  0.8425  0.5682  0.5682  0.6243  0.6243  0.4270  0.4270  0.5259
  0.5259  0.4978  0.4978  0.4333  0.4333  0.2982  0.2982  0.2751  0.3916  0.3916
  0.3551  0.3551  0.3402  0.3913  0.3913

  free energy =  -0.143031401694E+04  energy without entropy=  -0.143028604705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0738
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2529: real time    2.2531
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3251: real time    2.3539

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2181430E-04  (-0.5997864E-04)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7716849 magnetization 

  free energy =  -0.143031403876E+04  energy without entropy=  -0.143028601737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5572: real time    0.5584
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.49727-16996.56767-17164.11772  -253.52622  -311.39558  -290.50408
  Hartree  2386.60894  2696.33408  2579.74859  -200.62046  -307.42824  -234.42628
  E(xc)   -3992.51732 -3995.17566 -3994.80548     1.47613     2.05963    -0.77868
  Local    2715.28460  2012.37986  2299.04763   447.49703   621.21095   526.01184
  n-local -2681.52222 -2681.52222 -2681.52222     0.00000     0.00000     0.00000
  augment  1409.00288  1409.00288  1409.00288     0.00000     0.00000     0.00000
  Kinetic 10512.89435 10521.75883 10509.61296     5.15394    -2.11577     1.78816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.37751    -9.42138   -18.66484    -0.01958     2.33098     2.09095
  in kB     -15.18569    -6.69256   -13.25872    -0.01391     1.65583     1.48532
  external pressure =      -11.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.95 kB
  Total+kin.    -0.145      12.698       8.282      -1.307       3.335       1.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.31403876 eV

  energy  without entropy=    -1430.28601737  energy(sigma->0) =    -1430.30469829
 
 d Force =-0.7468503E-01[-0.217E+00, 0.672E-01]  d Energy =-0.7478266E-01 0.976E-04
 d Force = 0.3803398E+01[ 0.167E+01, 0.594E+01]  d Ewald  = 0.3803724E+01-0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1324


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.314039  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.915351 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5257: real time    0.6305
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4643.30       4571.86

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2823: real time   15.6851


--------------------------------------- Iteration   3146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0695
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7003: real time    3.7008
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8311: real time    3.8638

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8510874E-01  (-0.4001292E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7791274 magnetization 

  free energy =  -0.143022890820E+04  energy without entropy=  -0.143019296209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0730
    SETDIJ:  cpu time    0.0245: real time    0.0250
     EDDAV:  cpu time    3.6374: real time    3.6379
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7707: real time    3.8056

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6100045E-02  (-0.6865293E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7744213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.0536  1.7706  1.7706  1.7841  1.7841  1.3521  1.3080  1.3080  1.0164  1.0164
  0.8683  0.8683  0.9032  0.7409  0.7409  0.6823  0.6823  0.4101  0.4101  0.5237
  0.5237  0.4253  0.4253  0.4811  0.4811  0.2614  0.2962  0.2962  0.4597  0.4212
  0.4212  0.3530  0.3530  0.3516  0.3516  0.4209  0.3666

  free energy =  -0.143023500824E+04  energy without entropy=  -0.143019932020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0792
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3942: real time    3.3945
       DOS:  cpu time    0.0021: real time    0.0041
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5290: real time    3.5711

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2577564E-03  (-0.4085302E-03)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7766234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.0536  1.9312  1.8001  1.8001  1.6179  1.3487  1.3155  1.3155  1.1124  1.1124
  0.9406  0.8532  0.8532  0.7849  0.7849  0.6650  0.6650  0.5219  0.5219  0.4402
  0.4402  0.4585  0.4585  0.5280  0.2595  0.2943  0.2943  0.4740  0.4740  0.3950
  0.3950  0.4099  0.4099  0.4117  0.3572  0.3572  0.3392  0.3392

  free energy =  -0.143023526600E+04  energy without entropy=  -0.143019950688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2331: real time    2.2334
       DOS:  cpu time    0.0021: real time    0.1261
    --------------------------------------------
      LOOP:  cpu time    2.3068: real time    2.4516

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3738729E-05  (-0.5259171E-04)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7766234 magnetization 

  free energy =  -0.143023526974E+04  energy without entropy=  -0.143019939767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0659: real time    0.0660
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5661: real time    0.5662
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17393.71076-17001.89596-17164.07099  -263.14036  -325.87385  -266.51434
  Hartree  2386.91640  2691.14596  2580.62610  -207.13796  -316.76876  -218.12626
  E(xc)   -3992.62539 -3995.49148 -3994.83935     1.39652     1.99328    -0.84686
  Local    2713.36021  2023.05126  2298.15272   463.75597   644.26404   485.86633
  n-local -2681.17579 -2681.17579 -2681.17579     0.00000     0.00000     0.00000
  augment  1409.03343  1409.03343  1409.03343     0.00000     0.00000     0.00000
  Kinetic 10512.87563 10522.14141 10509.91248     5.03661    -1.65690     1.74524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.95774    -8.82265   -17.99287    -0.08922     1.95781     2.12411
  in kB     -14.88750    -6.26724   -12.78138    -0.06338     1.39075     1.50888
  external pressure =      -11.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.34 kB
  Total+kin.     0.105      13.272       8.657      -1.405       3.189       1.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.23526974 eV

  energy  without entropy=    -1430.19939767  energy(sigma->0) =    -1430.22331238
 
 d Force =-0.7877356E-01[-0.220E+00, 0.621E-01]  d Energy =-0.7876902E-01-0.454E-05
 d Force = 0.3495075E+01[ 0.135E+01, 0.564E+01]  d Ewald  = 0.3495171E+01-0.959E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.235270  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.836582 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5270: real time    0.6484
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4639.64       4568.91

    ORTHCH:  cpu time    0.2528: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3812: real time   16.5098


--------------------------------------- Iteration   3147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0814
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6670: real time    3.6674
       DOS:  cpu time    0.0020: real time    1.3662
    CHARGE:  cpu time    0.0584: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    5.2029

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8554564E-01  (-0.4433072E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7846788 magnetization 

  free energy =  -0.143014972036E+04  energy without entropy=  -0.143010429135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.1767
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6476: real time    3.6480
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8007: real time    3.9217

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6581606E-02  (-0.7367596E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7847853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0872  1.9355  1.7004  1.7004  1.5074  1.4081  1.4081  1.0817  1.0817  1.1009
  0.8926  0.8926  0.6269  0.6269  0.7094  0.7094  0.4172  0.4172  0.6001  0.5325
  0.4417  0.4417  0.2912  0.2912  0.2784  0.4356  0.4356  0.4640  0.4640  0.3533
  0.3533  0.3538  0.3538  0.3764  0.3764

  free energy =  -0.143015630197E+04  energy without entropy=  -0.143011065444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0647
    SETDIJ:  cpu time    0.0242: real time    0.0246
     EDDAV:  cpu time    3.4570: real time    3.4575
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5874: real time    3.6181

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2812653E-03  (-0.4721481E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7843209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.0621  1.9352  1.6249  1.6249  1.5040  1.5040  1.5096  1.0674  1.0674  1.0289
  1.0289  0.8330  0.8330  0.6387  0.6387  0.7053  0.7053  0.4467  0.4467  0.5413
  0.3985  0.3985  0.4791  0.4791  0.2912  0.2912  0.2792  0.4365  0.4365  0.3742
  0.3742  0.3534  0.3534  0.4047  0.3638  0.3638

  free energy =  -0.143015658323E+04  energy without entropy=  -0.143011131201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2601: real time    2.2603
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3239: real time    2.3511

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1011390E-04  (-0.6071577E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7843209 magnetization 

  free energy =  -0.143015657312E+04  energy without entropy=  -0.143011116265E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5547: real time    0.5550
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0637: real time    0.0665
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17390.58225-17008.31351-17163.92818  -271.15827  -340.80149  -242.95741
  Hartree  2388.67169  2684.94934  2581.55392  -212.79672  -326.24035  -201.89193
  E(xc)   -3992.73761 -3995.81338 -3994.86592     1.31070     1.92722    -0.91478
  Local    2708.78959  2035.98034  2297.23309   477.66628   667.88372   446.16103
  n-local -2680.91893 -2680.91893 -2680.91893     0.00000     0.00000     0.00000
  augment  1409.11225  1409.11225  1409.11225     0.00000     0.00000     0.00000
  Kinetic 10512.91931 10522.58955 10510.35133     4.82726    -1.21422     1.73958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.37742    -8.04581   -17.09392    -0.15075     1.55488     2.13648
  in kB     -14.47527    -5.71541   -12.14280    -0.10709     1.10452     1.51767
  external pressure =      -10.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.88 kB
  Total+kin.     0.502      13.970       9.162      -1.501       3.031       1.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.15657312 eV

  energy  without entropy=    -1430.11116265  energy(sigma->0) =    -1430.14143630
 
 d Force =-0.7826209E-01[-0.218E+00, 0.612E-01]  d Energy =-0.7869662E-01 0.435E-03
 d Force = 0.3146306E+01[ 0.992E+00, 0.530E+01]  d Ewald  = 0.3146198E+01 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.156573  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.757886 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5149: real time    0.6476
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4640.62       4568.48

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4360: real time   17.2925


--------------------------------------- Iteration   3148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0666
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7140: real time    3.7145
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8430: real time    3.8732

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7883826E-01  (-0.3636857E-02)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7970621 magnetization 

  free energy =  -0.143007774498E+04  energy without entropy=  -0.143002129434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0626
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6591: real time    3.6596
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8189

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5625421E-02  (-0.6412435E-02)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7909010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.0969  1.9655  1.7673  1.7673  1.4684  1.4684  1.3801  1.3801  1.1425  1.1425
  1.0587  0.8757  0.7694  0.7694  0.6099  0.6099  0.7277  0.5763  0.5763  0.4229
  0.4229  0.5758  0.2836  0.2836  0.4293  0.4293  0.2645  0.4005  0.4005  0.3068
  0.4073  0.4073  0.4529  0.3485  0.3485  0.3790  0.4162  0.4031

  free energy =  -0.143008337040E+04  energy without entropy=  -0.143002710938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0760
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2929: real time    3.2932
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4444: real time    3.4654

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2125797E-03  (-0.3820350E-03)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7909267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1007  1.9431  1.7157  1.7157  1.7134  1.7134  1.3375  1.3375  1.2052  1.2052
  0.9879  0.8635  0.5929  0.5929  0.7493  0.7493  0.6660  0.6660  0.6790  0.4213
  0.4213  0.5307  0.5307  0.4162  0.4162  0.2911  0.2911  0.2629  0.4245  0.4245
  0.4603  0.3067  0.4058  0.4058  0.3558  0.3558  0.4017  0.3587  0.3632

  free energy =  -0.143008358298E+04  energy without entropy=  -0.143002755281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0828
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1657: real time    2.1659
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2455: real time    2.2757

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2875400E-04  (-0.4805755E-04)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7909267 magnetization 

  free energy =  -0.143008361173E+04  energy without entropy=  -0.143002756370E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17386.23019-17015.70980-17163.65432  -277.52514  -356.13618  -220.02903
  Hartree  2391.18335  2678.04892  2582.81870  -217.49769  -335.76818  -186.04988
  E(xc)   -3992.87230 -3996.15801 -3994.90816     1.22082     1.86235    -0.97545
  Local    2702.19545  2050.59099  2295.74665   489.08542   691.96124   407.47109
  n-local -2680.70188 -2680.70188 -2680.70188     0.00000     0.00000     0.00000
  augment  1409.14963  1409.14963  1409.14963     0.00000     0.00000     0.00000
  Kinetic 10512.99487 10523.01720 10510.87512     4.56594    -0.78467     1.74788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.91254    -7.39444   -16.30573    -0.15066     1.13456     2.16462
  in kB     -14.14503    -5.25270   -11.58291    -0.10702     0.80594     1.53765
  external pressure =      -10.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.33 kB
  Total+kin.     0.850      14.577       9.563      -1.559       2.868       1.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.08361173 eV

  energy  without entropy=    -1430.02756370  energy(sigma->0) =    -1430.06492906
 
 d Force =-0.7243441E-01[-0.211E+00, 0.658E-01]  d Energy =-0.7296139E-01 0.527E-03
 d Force = 0.2770662E+01[ 0.614E+00, 0.493E+01]  d Ewald  = 0.2770374E+01 0.287E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0098

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.083612  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.684924 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5310: real time    0.6514
    FEWALD:  cpu time    0.0088: real time    0.0092

 real space projection operators:
  total allocation   :      36841.22 KBytes
  max/ min on nodes  :       4639.92       4566.66

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2933: real time   15.6259


--------------------------------------- Iteration   3149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1051
    SETDIJ:  cpu time    0.0247: real time    0.0267
     EDDAV:  cpu time    3.5957: real time    3.5961
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7246: real time    3.7952

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.6794357E-01  (-0.3879242E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7974579 magnetization 

  free energy =  -0.143001563941E+04  energy without entropy=  -0.142994873411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0666
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.5773: real time    3.5778
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7182: real time    3.7397

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6036642E-02  (-0.6806805E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.7981967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.0865  2.0865  1.7536  1.7536  1.5179  1.5179  1.4395  1.2010  1.2010  1.1791
  0.8916  0.6496  0.6496  0.7440  0.7440  0.6778  0.6778  0.4565  0.4565  0.4817
  0.4817  0.3747  0.3747  0.5004  0.2711  0.2711  0.4189  0.4189  0.4620  0.3795
  0.3795  0.3498  0.3498  0.3307  0.3543  0.4203

  free energy =  -0.143002167605E+04  energy without entropy=  -0.142995498253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0856
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.2864: real time    3.2868
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4315: real time    3.4682

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2627806E-03  (-0.3890403E-03)
 number of electron     896.0000197 magnetization 
 augmentation part      199.7987498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1051  2.1051  1.7641  1.7208  1.7208  1.3790  1.3790  1.2514  1.2514  1.2581
  0.8852  0.7656  0.7656  0.7506  0.6737  0.6737  0.4732  0.4732  0.5479  0.5479
  0.4829  0.4829  0.3334  0.3334  0.4162  0.4162  0.4029  0.4029  0.2695  0.2695
  0.4667  0.4526  0.3478  0.3478  0.3777  0.3777  0.3309

  free energy =  -0.143002193883E+04  energy without entropy=  -0.142995508174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0774
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1571: real time    2.1574
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2197: real time    2.2629

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1807020E-04  (-0.4554650E-04)
 number of electron     896.0000197 magnetization 
 augmentation part      199.7987498 magnetization 

  free energy =  -0.143002195690E+04  energy without entropy=  -0.142995516025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17380.79225-17023.96832-17163.21442  -282.22689  -371.83733  -197.90022
  Hartree  2394.43313  2670.57354  2584.10764  -221.42311  -345.20291  -170.37619
  E(xc)   -3993.01177 -3996.50390 -3994.94945     1.13008     1.80017    -1.02920
  Local    2693.84609  2066.72510  2294.10080   498.18643   716.29724   369.68957
  n-local -2680.55219 -2680.55219 -2680.55219     0.00000     0.00000     0.00000
  augment  1409.19109  1409.19109  1409.19109     0.00000     0.00000     0.00000
  Kinetic 10513.14668 10523.41868 10511.52487     4.25537    -0.37286     1.77093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.37070    -6.74747   -15.42314    -0.07812     0.68431     2.15489
  in kB     -13.76014    -4.79312   -10.95595    -0.05549     0.48611     1.53074
  external pressure =       -9.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.82 kB
  Total+kin.     1.282      15.178      10.008      -1.569       2.690       1.291


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.02195690 eV

  energy  without entropy=    -1429.95516025  energy(sigma->0) =    -1429.99969135
 
 d Force =-0.6124058E-01[-0.198E+00, 0.757E-01]  d Energy =-0.6165483E-01 0.414E-03
 d Force = 0.2380825E+01[ 0.225E+00, 0.454E+01]  d Ewald  = 0.2380401E+01 0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1460


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.021957  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.623269 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5262: real time    0.7107
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4635.56       4568.06

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.0242: real time   15.5102


--------------------------------------- Iteration   3150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0846
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6734: real time    3.6740
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0601: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8516

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5128182E-01  (-0.4012726E-02)
 number of electron     896.0000492 magnetization 
 augmentation part      199.8079369 magnetization 

  free energy =  -0.142997065700E+04  energy without entropy=  -0.142989428103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0768
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5715: real time    3.5719
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7114: real time    3.7457

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5948046E-02  (-0.6678937E-02)
 number of electron     896.0000492 magnetization 
 augmentation part      199.8040119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1270  2.1270  1.8117  1.8117  1.5692  1.4570  1.4570  1.3201  1.2551  1.2551
  0.8657  0.8657  0.8466  0.8466  0.7367  0.5606  0.5606  0.4736  0.4736  0.6176
  0.6176  0.4671  0.4671  0.3688  0.3688  0.4888  0.4787  0.4425  0.4425  0.2691
  0.2691  0.3971  0.3971  0.3334  0.3334  0.3283  0.3283  0.3746  0.3746

  free energy =  -0.142997660505E+04  energy without entropy=  -0.142990047512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0816
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.2546: real time    3.2549
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.3866: real time    3.4332

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2201189E-03  (-0.3840085E-03)
 number of electron     896.0000492 magnetization 
 augmentation part      199.8051470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  1.9475  1.9475  1.9997  1.7454  1.7454  1.4732  1.4732  1.2732  1.0750  0.9194
  0.9194  0.8097  0.6871  0.6871  0.6575  0.6575  0.5155  0.5155  0.5297  0.5297
  0.4054  0.4054  0.5067  0.3569  0.3569  0.4063  0.4063  0.4357  0.2814  0.2814
  0.3699  0.3699  0.3362  0.3362  0.3196

  free energy =  -0.142997682517E+04  energy without entropy=  -0.142990035824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0873
    SETDIJ:  cpu time    0.0245: real time    0.0248
     EDDAV:  cpu time    2.2845: real time    2.2848
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3513: real time    2.3991

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3691141E-04  (-0.6137348E-04)
 number of electron     896.0000492 magnetization 
 augmentation part      199.8051470 magnetization 

  free energy =  -0.142997686208E+04  energy without entropy=  -0.142990060187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1979: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0450
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17374.41752-17032.96679-17162.57496  -285.29269  -387.86314  -176.71411
  Hartree  2398.91871  2662.40184  2585.63268  -224.32482  -354.72489  -154.94143
  E(xc)   -3993.15344 -3996.84798 -3994.98463     1.03586     1.74202    -1.07245
  Local    2683.30242  2084.31193  2292.02706   504.68940   741.03510   333.06868
  n-local -2680.39136 -2680.39136 -2680.39136     0.00000     0.00000     0.00000
  augment  1409.22167  1409.22167  1409.22167     0.00000     0.00000     0.00000
  Kinetic 10513.31810 10523.72845 10512.24099     3.94299     0.01800     1.80563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.83290    -6.17372   -14.46003     0.05074     0.20709     2.14632
  in kB     -13.37810    -4.38555   -10.27180     0.03605     0.14711     1.52465
  external pressure =       -9.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.32 kB
  Total+kin.     1.740      15.722      10.491      -1.543       2.497       1.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.97686208 eV

  energy  without entropy=    -1429.90060187  energy(sigma->0) =    -1429.95144201
 
 d Force =-0.4475994E-01[-0.180E+00, 0.909E-01]  d Energy =-0.4509482E-01 0.335E-03
 d Force = 0.1984826E+01[-0.168E+00, 0.414E+01]  d Ewald  = 0.1984285E+01 0.541E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1676


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.976862  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.578175 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5390: real time    0.6442
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4634.44       4568.34

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2239: real time   15.6824


--------------------------------------- Iteration   3151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0748
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6588: real time    3.6591
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7895: real time    3.8247

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) : 0.3028569E-01  (-0.4195743E-02)
 number of electron     896.0000608 magnetization 
 augmentation part      199.8133076 magnetization 

  free energy =  -0.142994653948E+04  energy without entropy=  -0.142986304733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0783
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    3.6608: real time    3.6622
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8060: real time    3.8359

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6485467E-02  (-0.7270092E-02)
 number of electron     896.0000608 magnetization 
 augmentation part      199.8132470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  1.9750  1.9750  1.9257  1.7611  1.7611  1.4657  1.4657  1.3578  1.0952  1.0952
  1.1114  0.8741  0.6852  0.6852  0.6551  0.6551  0.5400  0.5400  0.4361  0.4361
  0.4678  0.4678  0.5045  0.4742  0.4742  0.3118  0.3118  0.2762  0.2762  0.3704
  0.3704  0.4448  0.4126  0.4126  0.3264  0.3264  0.3342

  free energy =  -0.142995302495E+04  energy without entropy=  -0.142986981299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0740
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4444: real time    3.4453
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5883: real time    3.6153

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2909848E-03  (-0.4184627E-03)
 number of electron     896.0000608 magnetization 
 augmentation part      199.8122956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  1.9624  1.9624  1.9404  1.8062  1.8062  1.4679  1.4679  1.3304  1.3304  1.1131
  1.1131  0.8493  0.7470  0.7470  0.5897  0.5897  0.6612  0.6612  0.4880  0.4880
  0.4712  0.4712  0.5077  0.3948  0.3948  0.2639  0.2639  0.3035  0.3035  0.4226
  0.4226  0.3757  0.3757  0.3251  0.3251  0.4362  0.3995  0.3995

  free energy =  -0.142995331593E+04  energy without entropy=  -0.142987009845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0893
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1661: real time    2.1663
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2284: real time    2.2833

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1133265E-04  (-0.4686587E-04)
 number of electron     896.0000608 magnetization 
 augmentation part      199.8122956 magnetization 

  free energy =  -0.142995332726E+04  energy without entropy=  -0.142987003675E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0405: real time    0.0421
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.26239-17042.58010-17161.70333  -286.79064  -404.17224  -156.58519
  Hartree  2404.02617  2653.75066  2587.15731  -226.44569  -364.34497  -139.86349
  E(xc)   -3993.28421 -3997.16953 -3994.99694     0.94089     1.68583    -1.10456
  Local    2671.35487  2103.05401  2289.69605   508.91337   766.16614   297.82219
  n-local -2680.29052 -2680.29052 -2680.29052     0.00000     0.00000     0.00000
  augment  1409.25730  1409.25730  1409.25730     0.00000     0.00000     0.00000
  Kinetic 10513.58610 10523.95171 10513.00787     3.62893     0.40453     1.82409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.24416    -5.65795   -13.50374     0.24687    -0.26070     2.09303
  in kB     -12.95989    -4.01917    -9.59249     0.17536    -0.18519     1.48680
  external pressure =       -8.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.81 kB
  Total+kin.     2.260      16.217      10.953      -1.472       2.313       1.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.95332726 eV

  energy  without entropy=    -1429.87003675  energy(sigma->0) =    -1429.92556376
 
 d Force =-0.2328349E-01[-0.158E+00, 0.111E+00]  d Energy =-0.2353482E-01 0.251E-03
 d Force = 0.1587063E+01[-0.560E+00, 0.373E+01]  d Ewald  = 0.1586448E+01 0.616E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1316


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.953327  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.554640 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5447: real time    0.6571
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4635.42       4568.77

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3818: real time   15.7697


--------------------------------------- Iteration   3152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0691
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7045: real time    3.7049
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8354: real time    3.8637

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5804451E-02  (-0.5118405E-02)
 number of electron     896.0000619 magnetization 
 augmentation part      199.8222198 magnetization 

  free energy =  -0.142994751148E+04  energy without entropy=  -0.142986083413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0778
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6173: real time    3.6177
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7481: real time    3.7894

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7551395E-02  (-0.8295697E-02)
 number of electron     896.0000619 magnetization 
 augmentation part      199.8178063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1167  2.0218  1.7446  1.7446  1.6106  1.6106  1.2977  1.2977  1.0180  1.0180
  0.8514  0.8514  0.7090  0.7090  0.7798  0.3932  0.3932  0.5079  0.5079  0.4806
  0.4806  0.5689  0.2450  0.4953  0.4953  0.2961  0.2961  0.3418  0.3418  0.4769
  0.3709  0.3709  0.3710  0.3710  0.3709

  free energy =  -0.142995506287E+04  energy without entropy=  -0.142986839264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.1211
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4436: real time    3.4440
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5913: real time    3.6596

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3633769E-03  (-0.5044310E-03)
 number of electron     896.0000619 magnetization 
 augmentation part      199.8199298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.0456  2.0456  1.7231  1.7231  1.6204  1.6204  1.5018  1.2983  1.0386  1.0386
  0.9468  0.8622  0.8622  0.7069  0.7069  0.6369  0.5076  0.5076  0.5339  0.5339
  0.4107  0.4107  0.4829  0.4829  0.5051  0.2579  0.2882  0.2882  0.3410  0.3410
  0.3538  0.3538  0.4203  0.3733  0.3733  0.3341

  free energy =  -0.142995542625E+04  energy without entropy=  -0.142986883850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0809
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2655: real time    2.2657
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3305: real time    2.3745

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2529305E-04  (-0.6991800E-04)
 number of electron     896.0000619 magnetization 
 augmentation part      199.8199298 magnetization 

  free energy =  -0.142995545154E+04  energy without entropy=  -0.142986887729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17359.48560-17052.67992-17160.57079  -286.82600  -420.72036  -137.59973
  Hartree  2409.68780  2644.92360  2588.90616  -227.65458  -373.89566  -125.47823
  E(xc)   -3993.41120 -3997.47185 -3994.99952     0.85138     1.63210    -1.12484
  Local    2658.20117  2122.44967  2286.81391   510.78880   791.45165   264.39269
  n-local -2680.18515 -2680.18515 -2680.18515     0.00000     0.00000     0.00000
  augment  1409.27343  1409.27343  1409.27343     0.00000     0.00000     0.00000
  Kinetic 10513.87214 10523.98120 10513.74233     3.31506     0.78296     1.87520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.67889    -5.34050   -12.65110     0.47467    -0.74930     2.06510
  in kB     -12.55834    -3.79367    -8.98681     0.33719    -0.53227     1.46696
  external pressure =       -8.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.23 kB
  Total+kin.     2.788      16.561      11.331      -1.380       2.115       1.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.95545154 eV

  energy  without entropy=    -1429.86887729  energy(sigma->0) =    -1429.92659346
 
 d Force = 0.2474749E-02[-0.131E+00, 0.136E+00]  d Energy = 0.2124281E-02 0.350E-03
 d Force = 0.1191253E+01[-0.950E+00, 0.333E+01]  d Ewald  = 0.1190585E+01 0.668E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1399


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.955452  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.556764 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5472: real time    0.6454
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4635.98       4568.48

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4984: real time   15.9070


--------------------------------------- Iteration   3153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0809
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7223: real time    3.7227
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8529: real time    3.8939

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2241870E-01  (-0.5693924E-02)
 number of electron     896.0000530 magnetization 
 augmentation part      199.8236784 magnetization 

  free energy =  -0.142997784495E+04  energy without entropy=  -0.142989199665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.0966
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.6560: real time    3.6571
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0581: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8495

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8333791E-02  (-0.9060789E-02)
 number of electron     896.0000530 magnetization 
 augmentation part      199.8204559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1238  1.9587  1.6629  1.6629  1.7156  1.7156  1.6547  1.2834  1.1263  1.1263
  0.9427  0.9427  0.9539  0.7298  0.7298  0.5530  0.5530  0.6560  0.5367  0.5367
  0.5197  0.5197  0.3334  0.3334  0.4254  0.4254  0.2816  0.2816  0.3607  0.3607
  0.4718  0.2899  0.4167  0.4167  0.3398  0.3398  0.3761  0.3522

  free energy =  -0.142998617875E+04  energy without entropy=  -0.142990045999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0917
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3848: real time    3.3852
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5323: real time    3.5724

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3519482E-03  (-0.5235118E-03)
 number of electron     896.0000530 magnetization 
 augmentation part      199.8208356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.1377  1.9273  1.8255  1.6521  1.6521  1.6657  1.6657  1.2321  1.2321  1.0303
  1.0303  1.0415  1.0415  0.7541  0.7541  0.6473  0.5839  0.5839  0.5158  0.5158
  0.4391  0.4391  0.3800  0.3800  0.4986  0.4986  0.4905  0.3011  0.3011  0.3276
  0.3276  0.2884  0.3446  0.3446  0.4305  0.3983  0.3418  0.3418  0.3603

  free energy =  -0.142998653069E+04  energy without entropy=  -0.142990082839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0847
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2227: real time    2.2229
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2863: real time    2.3348

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3507992E-04  (-0.6093851E-04)
 number of electron     896.0000530 magnetization 
 augmentation part      199.8208356 magnetization 

  free energy =  -0.142998656577E+04  energy without entropy=  -0.142990087852E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17351.24456-17063.13666-17159.15185  -285.53573  -437.46020  -119.81644
  Hartree  2416.25470  2635.64579  2590.72907  -227.90054  -383.49639  -111.72012
  E(xc)   -3993.54324 -3997.75459 -3994.99588     0.77689     1.57972    -1.12975
  Local    2643.55286  2142.55584  2283.45736   510.43138   816.96635   232.77980
  n-local -2680.06345 -2680.06345 -2680.06345     0.00000     0.00000     0.00000
  augment  1409.24194  1409.24194  1409.24194     0.00000     0.00000     0.00000
  Kinetic 10514.18057 10523.78491 10514.37517     2.94984     1.15763     1.94474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.25265    -5.35770   -12.03910     0.72185    -1.25289     2.05823
  in kB     -12.25556    -3.80589    -8.55208     0.51277    -0.89000     1.46208
  external pressure =       -8.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     10.48 kB
  Total+kin.     3.240      16.654      11.531      -1.275       1.903       1.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.98656577 eV

  energy  without entropy=    -1429.90087852  energy(sigma->0) =    -1429.95800335
 
 d Force = 0.3138353E-01[-0.102E+00, 0.164E+00]  d Energy = 0.3111423E-01 0.269E-03
 d Force = 0.7975026E+00[-0.134E+01, 0.293E+01]  d Ewald  = 0.7968173E+00 0.685E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.986566  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.587878 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5371: real time    0.6071
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4629.38       4566.66

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4336: real time   15.7633


--------------------------------------- Iteration   3154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0836
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6895: real time    3.6897
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8195: real time    3.8630

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5402436E-01  (-0.5607966E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.8254269 magnetization 

  free energy =  -0.143004055505E+04  energy without entropy=  -0.142995966414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0747
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6546: real time    3.6549
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7962: real time    3.8245

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7878384E-02  (-0.8716501E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.8251635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0611  2.0611  1.7761  1.7761  1.6257  1.6257  1.3751  1.3751  1.1958  1.0138
  1.0138  0.6994  0.6994  0.6436  0.6436  0.5715  0.5715  0.4859  0.4859  0.5605
  0.2839  0.2839  0.4823  0.4823  0.2597  0.3012  0.3012  0.3877  0.3877  0.3460
  0.3460  0.4419  0.3717  0.3717  0.3564  0.3564

  free energy =  -0.143004843344E+04  energy without entropy=  -0.142996764636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0713
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3612: real time    3.3615
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4907: real time    3.5262

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2901039E-03  (-0.4885595E-03)
 number of electron     896.0000339 magnetization 
 augmentation part      199.8251777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0674  2.0674  1.7882  1.7882  1.6432  1.6432  1.3801  1.3801  1.2061  1.0301
  1.0301  0.7005  0.7005  0.6795  0.6795  0.5789  0.5789  0.5274  0.5274  0.3372
  0.3372  0.5524  0.2565  0.2804  0.2804  0.4567  0.4567  0.4012  0.4012  0.3457
  0.3457  0.3940  0.3940  0.4355  0.3597  0.3597  0.3776

  free energy =  -0.143004872354E+04  energy without entropy=  -0.142996799905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1008
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2670: real time    2.2673
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3326: real time    2.3970

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2522979E-04  (-0.6116635E-04)
 number of electron     896.0000339 magnetization 
 augmentation part      199.8251777 magnetization 

  free energy =  -0.143004874877E+04  energy without entropy=  -0.142996798640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.69067-17073.82105-17157.42436  -283.08303  -454.34220  -103.26808
  Hartree  2423.42517  2626.39604  2592.76708  -227.70907  -393.09032   -98.37938
  E(xc)   -3993.64495 -3997.98305 -3994.95680     0.71458     1.52537    -1.11991
  Local    2628.03149  2162.96010  2279.61127   508.47844   842.59987   202.77487
  n-local -2679.97300 -2679.97300 -2679.97300     0.00000     0.00000     0.00000
  augment  1409.23741  1409.23741  1409.23741     0.00000     0.00000     0.00000
  Kinetic 10514.55477 10523.43822 10514.97734     2.54732     1.53372     2.05214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.69125    -5.37681   -11.39253     0.94825    -1.77355     2.05964
  in kB     -11.85677    -3.81946    -8.09277     0.67359    -1.25985     1.46308
  external pressure =       -7.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     10.76 kB
  Total+kin.     3.807      16.731      11.753      -1.181       1.675       1.071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.04874877 eV

  energy  without entropy=    -1429.96798640  energy(sigma->0) =    -1430.02182798
 
 d Force = 0.6237221E-01[-0.703E-01, 0.195E+00]  d Energy = 0.6218300E-01 0.189E-03
 d Force = 0.4035402E+00[-0.172E+01, 0.253E+01]  d Ewald  = 0.4028645E+00 0.676E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.048749  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.650061 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5390: real time    0.5945
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4631.62       4567.36

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4050: real time   15.7200


--------------------------------------- Iteration   3155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0881
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7170: real time    3.7174
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8506: real time    3.8962

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8630381E-01  (-0.4955865E-02)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8294595 magnetization 

  free energy =  -0.143013502735E+04  energy without entropy=  -0.143006214872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0736
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6517: real time    3.6520
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0084: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.8220

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7628843E-02  (-0.8506500E-02)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8246306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.0732  2.0732  1.7873  1.7873  1.6907  1.6907  1.3441  1.3441  1.3550  1.0379
  1.0379  0.8439  0.8439  0.6575  0.6575  0.5682  0.5682  0.6002  0.6002  0.4846
  0.4846  0.5967  0.5178  0.4825  0.3981  0.3981  0.3471  0.3471  0.3016  0.3016
  0.2812  0.2812  0.3295  0.3295  0.4096  0.4096  0.3794  0.3794  0.3630

  free energy =  -0.143014265620E+04  energy without entropy=  -0.143006990167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0874
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4292: real time    3.4295
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5721: real time    3.6104

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3083868E-03  (-0.4817779E-03)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8265320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.2471  1.9491  1.8586  1.8586  1.5173  1.5173  1.2715  1.1317  1.1317  0.9417
  0.9417  0.7943  0.7943  0.6915  0.6915  0.5474  0.5474  0.4848  0.4848  0.3974
  0.3974  0.4836  0.4836  0.3617  0.3617  0.3022  0.3022  0.2884  0.3249  0.3249
  0.4103  0.4103  0.3383  0.3946  0.4128

  free energy =  -0.143014296458E+04  energy without entropy=  -0.143007037331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1906: real time    2.1908
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2554: real time    2.2922

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1775834E-04  (-0.6056203E-04)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8265320 magnetization 

  free energy =  -0.143014298234E+04  energy without entropy=  -0.143007043111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.96702-17084.60456-17155.37002  -279.65042  -471.31179   -87.96198
  Hartree  2430.61784  2617.01546  2594.87771  -226.63927  -402.67529   -85.84080
  E(xc)   -3993.72892 -3998.15927 -3994.88980     0.67037     1.47310    -1.09789
  Local    2612.19187  2183.54052  2275.24761   504.64998   868.31620   174.81276
  n-local -2679.87647 -2679.87647 -2679.87647     0.00000     0.00000     0.00000
  augment  1409.24748  1409.24748  1409.24748     0.00000     0.00000     0.00000
  Kinetic 10514.95521 10522.86999 10515.49938     2.10646     1.89850     2.21447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.19149    -5.59835   -10.89560     1.13712    -2.29928     2.12657
  in kB     -11.50176    -3.97683    -7.73978     0.80776    -1.63332     1.51062
  external pressure =       -7.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     10.95 kB
  Total+kin.     4.349      16.646      11.870      -1.109       1.436       1.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.14298234 eV

  energy  without entropy=    -1430.07043111  energy(sigma->0) =    -1430.11879860
 
 d Force = 0.9458561E-01[-0.379E-01, 0.227E+00]  d Energy = 0.9423357E-01 0.352E-03
 d Force = 0.6015009E-02[-0.211E+01, 0.213E+01]  d Ewald  = 0.5365803E-02 0.649E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1138


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.142982  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.744295 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5265: real time    0.6422
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4629.52       4563.84

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4050: real time   15.8441


--------------------------------------- Iteration   3156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7354: real time    3.7357
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8634: real time    3.8918

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1185048E+00  (-0.4477608E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.8312283 magnetization 

  free energy =  -0.143026146938E+04  energy without entropy=  -0.143019946203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0734
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6385: real time    3.6389
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8085

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7158769E-02  (-0.7936383E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.8264721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.2509  1.9962  1.8907  1.8907  1.5769  1.5769  1.2354  1.1863  1.1863  0.9144
  0.9144  0.7057  0.7057  0.8565  0.7855  0.7237  0.7237  0.5148  0.5148  0.4208
  0.4208  0.5365  0.3108  0.3108  0.4484  0.4484  0.3746  0.3746  0.2873  0.2873
  0.3638  0.3638  0.3472  0.3472  0.4170  0.3923  0.3706

  free energy =  -0.143026862815E+04  energy without entropy=  -0.143020672683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.1074
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3459: real time    3.3463
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4973: real time    3.5503

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3059921E-03  (-0.4299350E-03)
 number of electron     895.9999872 magnetization 
 augmentation part      199.8283817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.2519  1.9131  1.9131  1.9155  1.5884  1.5884  1.2904  1.1688  1.1688  0.9563
  0.8767  0.8767  0.7603  0.7603  0.8659  0.5198  0.5198  0.6771  0.6771  0.4136
  0.4136  0.4700  0.4700  0.5604  0.3067  0.3067  0.3716  0.3716  0.2836  0.3036
  0.3360  0.3360  0.4628  0.4046  0.4046  0.3993  0.3993  0.3799

  free energy =  -0.143026893414E+04  energy without entropy=  -0.143020690138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.1012
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1782: real time    2.1863
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2652: real time    2.3150

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3009858E-04  (-0.5095486E-04)
 number of electron     895.9999872 magnetization 
 augmentation part      199.8283817 magnetization 

  free energy =  -0.143026896424E+04  energy without entropy=  -0.143020703704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.20538-17095.36089-17152.97536  -275.43165  -488.31215   -73.88123
  Hartree  2438.13403  2607.62339  2597.17638  -225.17162  -412.44617   -73.73673
  E(xc)   -3993.79051 -3998.27774 -3994.79377     0.64479     1.41864    -1.06174
  Local    2595.94867  2204.07930  2270.31462   499.59995   894.26669   148.48289
  n-local -2679.76703 -2679.76703 -2679.76703     0.00000     0.00000     0.00000
  augment  1409.27292  1409.27292  1409.27292     0.00000     0.00000     0.00000
  Kinetic 10515.38368 10522.11484 10515.93911     1.64855     2.23925     2.38624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.65509    -5.94668   -10.46461     1.29001    -2.83374     2.18944
  in kB     -11.12072    -4.22428    -7.43362     0.91637    -2.01297     1.55528
  external pressure =       -7.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     11.11 kB
  Total+kin.     4.931      16.451      11.946      -1.054       1.181       1.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.26896424 eV

  energy  without entropy=    -1430.20703704  energy(sigma->0) =    -1430.24832184
 
 d Force = 0.1263134E+00[-0.686E-02, 0.259E+00]  d Energy = 0.1259819E+00 0.331E-03
 d Force =-0.3992673E+00[-0.251E+01, 0.171E+01]  d Ewald  =-0.3998838E+00 0.616E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.268964  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.870277 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5336: real time    0.6256
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4627.55       4564.69

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3576: real time   15.7338


--------------------------------------- Iteration   3157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0684
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6922: real time    3.6925
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8227: real time    3.8525

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1476523E+00  (-0.5093944E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8319572 magnetization 

  free energy =  -0.143041658647E+04  energy without entropy=  -0.143036557595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6503: real time    3.6507
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8128

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7764877E-02  (-0.8614790E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8279792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.1289  2.0083  2.0083  1.8765  1.5558  1.5558  1.4507  1.1921  1.1921  0.8222
  0.8222  0.8488  0.8488  0.5640  0.5640  0.5894  0.5894  0.6190  0.5329  0.5329
  0.4139  0.4139  0.5054  0.5054  0.2616  0.3626  0.3626  0.3164  0.3164  0.3395
  0.3395  0.4097  0.4097  0.3936  0.3936

  free energy =  -0.143042435135E+04  energy without entropy=  -0.143037355261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0728
    SETDIJ:  cpu time    0.0240: real time    0.0243
     EDDAV:  cpu time    3.6739: real time    3.6742
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8022: real time    3.8393

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3416375E-03  (-0.5922787E-03)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8297501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.1681  2.0258  2.0258  1.9058  1.5730  1.5730  1.4798  1.2245  1.2245  0.8251
  0.8251  0.8508  0.8508  0.5473  0.5473  0.6900  0.6900  0.5614  0.5614  0.6357
  0.3934  0.3934  0.4709  0.4709  0.2664  0.3657  0.3657  0.3288  0.3288  0.3021
  0.4471  0.4471  0.3492  0.3861  0.3861  0.3965

  free energy =  -0.143042469298E+04  energy without entropy=  -0.143037358058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0746
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5457: real time    2.5460
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.6224: real time    2.6478

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) : 0.1110735E-04  (-0.9985127E-04)
 number of electron     895.9999571 magnetization 
 augmentation part      199.8297501 magnetization 

  free energy =  -0.143042468188E+04  energy without entropy=  -0.143037372336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1992: real time    0.1993
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.52464-17105.96655-17150.23251  -270.62439  -505.28416   -60.98860
  Hartree  2445.39291  2598.55553  2599.65955  -223.21981  -421.79450   -62.39232
  E(xc)   -3993.83814 -3998.34299 -3994.67690     0.63921     1.36335    -1.01004
  Local    2579.92832  2224.08289  2264.72070   493.43734   919.76531   124.15156
  n-local -2679.67391 -2679.67391 -2679.67391     0.00000     0.00000     0.00000
  augment  1409.28584  1409.28584  1409.28584     0.00000     0.00000     0.00000
  Kinetic 10515.81646 10521.15470 10516.30160     1.21923     2.55059     2.54870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.24464    -6.53598   -10.24711     1.45158    -3.39941     2.30929
  in kB     -10.82916    -4.64289    -7.27912     1.03114    -2.41480     1.64042
  external pressure =       -7.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     11.13 kB
  Total+kin.     5.436      16.063      11.878      -0.983       0.891       1.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.42468188 eV

  energy  without entropy=    -1430.37372336  energy(sigma->0) =    -1430.40769571
 
 d Force = 0.1559106E+00[ 0.219E-01, 0.290E+00]  d Energy = 0.1557176E+00 0.193E-03
 d Force =-0.8169170E+00[-0.293E+01, 0.129E+01]  d Ewald  =-0.8174891E+00 0.572E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.424682  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.025994 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5413: real time    0.5976
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4627.69       4563.42

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.9996: real time   16.2824


--------------------------------------- Iteration   3158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0815
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6999: real time    3.7002
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8333: real time    3.8717

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1740002E+00  (-0.5589195E-02)
 number of electron     895.9999323 magnetization 
 augmentation part      199.8305242 magnetization 

  free energy =  -0.143059869317E+04  energy without entropy=  -0.143055784114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1245
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6136: real time    3.6139
       DOS:  cpu time    0.0022: real time    0.0051
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7458: real time    3.8365

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8059310E-02  (-0.9032941E-02)
 number of electron     895.9999323 magnetization 
 augmentation part      199.8250642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.1375  2.0426  2.0426  1.9250  1.6508  1.6508  1.4860  1.2020  1.2020  0.9697
  0.9697  0.7959  0.7959  0.8953  0.8953  0.5653  0.5653  0.4771  0.4771  0.6207
  0.4439  0.4439  0.5127  0.5127  0.5369  0.2540  0.3649  0.3649  0.3381  0.3381
  0.2974  0.4402  0.4402  0.3867  0.3867  0.3431  0.3684  0.4010

  free energy =  -0.143060675248E+04  energy without entropy=  -0.143056605039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0880
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4189: real time    3.4192
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5658: real time    3.6030

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3166172E-03  (-0.5434629E-03)
 number of electron     895.9999323 magnetization 
 augmentation part      199.8262928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.1795  2.0385  2.0385  2.0162  1.6537  1.6537  1.4851  1.1714  1.1714  1.0201
  1.0201  0.8029  0.8029  0.9020  0.9020  0.4828  0.4828  0.5642  0.5642  0.5673
  0.5673  0.6098  0.2346  0.4294  0.4294  0.3914  0.3914  0.3120  0.3120  0.2965
  0.4911  0.3821  0.3821  0.4601  0.4064  0.4064  0.3584  0.3794  0.3875

  free energy =  -0.143060706909E+04  energy without entropy=  -0.143056643453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1017
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3173: real time    2.3178
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3808: real time    2.4467

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3037463E-04  (-0.6146529E-04)
 number of electron     895.9999323 magnetization 
 augmentation part      199.8262928 magnetization 

  free energy =  -0.143060709947E+04  energy without entropy=  -0.143056653568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.03257-17116.30366-17147.13566  -265.42247  -522.16461   -49.22721
  Hartree  2453.13320  2589.60127  2601.91570  -220.68593  -431.58150   -51.57663
  E(xc)   -3993.87705 -3998.35724 -3994.54925     0.64775     1.30893    -0.94096
  Local    2563.48615  2243.60746  2258.91164   486.18187   945.66764   101.54090
  n-local -2679.59006 -2679.59006 -2679.59006     0.00000     0.00000     0.00000
  augment  1409.26246  1409.26246  1409.26246     0.00000     0.00000     0.00000
  Kinetic 10516.22334 10519.96685 10516.60183     0.87359     2.79633     2.65994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.02601    -7.44440   -10.21482     1.59481    -3.97321     2.45605
  in kB     -10.67385    -5.28819    -7.25618     1.13288    -2.82240     1.74467
  external pressure =       -7.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     10.98 kB
  Total+kin.     5.816      15.425      11.688      -0.912       0.581       1.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.60709947 eV

  energy  without entropy=    -1430.56653568  energy(sigma->0) =    -1430.59357820
 
 d Force = 0.1825095E+00[ 0.475E-01, 0.318E+00]  d Energy = 0.1824176E+00 0.920E-04
 d Force =-0.1251401E+01[-0.335E+01, 0.852E+00]  d Ewald  =-0.1251894E+01 0.493E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.607099  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.208412 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5375: real time    0.6047
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4625.58       4564.97

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4979: real time   15.9058


--------------------------------------- Iteration   3159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0752
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7461: real time    3.7466
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8760: real time    3.9121

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1971868E+00  (-0.4945151E-02)
 number of electron     895.9999276 magnetization 
 augmentation part      199.8263852 magnetization 

  free energy =  -0.143080425589E+04  energy without entropy=  -0.143077227269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0781
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6231: real time    3.6235
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7628: real time    3.7962

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7266225E-02  (-0.8238097E-02)
 number of electron     895.9999276 magnetization 
 augmentation part      199.8228268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1766  2.0438  2.0438  1.7422  1.3851  1.3851  1.1856  1.1856  1.0243  1.0243
  0.7364  0.7364  0.8106  0.8106  0.5275  0.5275  0.5378  0.5378  0.6555  0.6555
  0.2501  0.2501  0.3608  0.3608  0.4790  0.4790  0.3364  0.3364  0.4923  0.4511
  0.4511  0.3873  0.3873  0.4310  0.3439  0.3677

  free energy =  -0.143081152211E+04  energy without entropy=  -0.143077985066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0877
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3337: real time    3.3345
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0104
    --------------------------------------------
      LOOP:  cpu time    3.4785: real time    3.5189

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3326585E-03  (-0.4972231E-03)
 number of electron     895.9999276 magnetization 
 augmentation part      199.8238070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1478  2.0383  2.0383  1.7436  1.4472  1.4472  1.1305  1.1305  1.0596  1.0596
  0.7847  0.7847  0.8043  0.8043  0.6096  0.6096  0.5296  0.5296  0.4667  0.4667
  0.6286  0.6286  0.2429  0.2429  0.4877  0.4877  0.5013  0.3857  0.3857  0.3304
  0.3304  0.4255  0.4255  0.3746  0.3746  0.3497  0.3677

  free energy =  -0.143081185477E+04  energy without entropy=  -0.143077992679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2125: real time    2.2128
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2879: real time    2.3124

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1984608E-04  (-0.5736486E-04)
 number of electron     895.9999276 magnetization 
 augmentation part      199.8238070 magnetization 

  free energy =  -0.143081187462E+04  energy without entropy=  -0.143078007787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.2057: real time    0.2058
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.82037-17126.26147-17143.68438  -260.00872  -538.89021   -38.52708
  Hartree  2460.52278  2581.42870  2604.63640  -218.11735  -440.89902   -41.50240
  E(xc)   -3993.89046 -3998.31029 -3994.39703     0.66518     1.25467    -0.85982
  Local    2547.71466  2262.02340  2252.29750   478.56244   971.01523    80.75142
  n-local -2679.51393 -2679.51393 -2679.51393     0.00000     0.00000     0.00000
  augment  1409.24952  1409.24952  1409.24952     0.00000     0.00000     0.00000
  Kinetic 10516.58960 10518.61190 10516.87080     0.65389     2.98049     2.70367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.77969    -8.40365   -10.17260     1.75545    -4.53885     2.56579
  in kB     -10.49887    -5.96960    -7.22619     1.24700    -3.22421     1.82263
  external pressure =       -7.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     10.82 kB
  Total+kin.     6.223      14.730      11.518      -0.814       0.259       1.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.81187462 eV

  energy  without entropy=    -1430.78007787  energy(sigma->0) =    -1430.80127570
 
 d Force = 0.2053041E+00[ 0.691E-01, 0.342E+00]  d Energy = 0.2047751E+00 0.529E-03
 d Force =-0.1705390E+01[-0.380E+01, 0.394E+00]  d Ewald  =-0.1705808E+01 0.417E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.811875  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.413187 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5414: real time    0.7024
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4628.53       4565.11

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3850: real time   15.8067


--------------------------------------- Iteration   3160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0753
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7515: real time    3.7519
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8819: real time    3.9172

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2143856E+00  (-0.5335863E-02)
 number of electron     895.9999372 magnetization 
 augmentation part      199.8240569 magnetization 

  free energy =  -0.143102624032E+04  energy without entropy=  -0.143100052342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0705: real time    0.1062
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6437: real time    3.6441
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8084: real time    3.8490

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7835456E-02  (-0.8557664E-02)
 number of electron     895.9999372 magnetization 
 augmentation part      199.8207155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1805  2.0278  2.0278  1.6587  1.4822  1.4822  1.2003  1.2003  1.0383  1.0383
  1.0403  1.0403  0.8133  0.8133  0.6078  0.6078  0.5803  0.5803  0.5038  0.5038
  0.6786  0.5926  0.4851  0.4851  0.2620  0.2620  0.3762  0.3762  0.4805  0.4805
  0.4776  0.3257  0.3257  0.4373  0.3750  0.3750  0.3430  0.3430  0.3651

  free energy =  -0.143103407578E+04  energy without entropy=  -0.143100845248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0920
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4019: real time    3.4022
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5330: real time    3.5845

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3508548E-03  (-0.4775297E-03)
 number of electron     895.9999372 magnetization 
 augmentation part      199.8213468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.1481  1.9534  1.9534  1.7516  1.3051  1.2055  1.2055  1.0651  1.0651  1.0691
  1.0691  0.7151  0.7151  0.7483  0.7483  0.6126  0.6126  0.4539  0.4539  0.4849
  0.4849  0.2722  0.2722  0.3328  0.3328  0.3967  0.3967  0.4498  0.4498  0.4588
  0.4588  0.3932  0.3932  0.3771  0.3575

  free energy =  -0.143103442664E+04  energy without entropy=  -0.143100879300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0718
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2361: real time    2.2364
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3007: real time    2.3361

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1782249E-04  (-0.6041607E-04)
 number of electron     895.9999372 magnetization 
 augmentation part      199.8213468 magnetization 

  free energy =  -0.143103444446E+04  energy without entropy=  -0.143100894128E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.96848-17135.73716-17139.87936  -254.55324  -555.39201   -28.80810
  Hartree  2467.77845  2573.48786  2607.27968  -215.34985  -450.28732   -32.01951
  E(xc)   -3993.87598 -3998.19868 -3994.21633     0.69165     1.20376    -0.76397
  Local    2532.34811  2279.61915  2245.35027   470.59657   996.33326    61.58990
  n-local -2679.46582 -2679.46582 -2679.46582     0.00000     0.00000     0.00000
  augment  1409.26796  1409.26796  1409.26796     0.00000     0.00000     0.00000
  Kinetic 10516.93365 10517.12085 10517.14864     0.57960     3.06072     2.66376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.61359    -9.53731   -10.14644     1.96475    -5.08160     2.66208
  in kB     -10.38089    -6.77491    -7.20760     1.39567    -3.60975     1.89103
  external pressure =       -8.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     10.61 kB
  Total+kin.     6.578      13.889      11.349      -0.665      -0.065       1.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.03444446 eV

  energy  without entropy=    -1431.00894128  energy(sigma->0) =    -1431.02594340
 
 d Force = 0.2231894E+00[ 0.853E-01, 0.361E+00]  d Energy = 0.2225698E+00 0.620E-03
 d Force =-0.2180643E+01[-0.428E+01,-0.843E-01]  d Ewald  =-0.2180998E+01 0.354E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1328


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.034444  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.635757 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5499: real time    0.6496
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36833.48 KBytes
  max/ min on nodes  :       4625.16       4563.98

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5030: real time   15.9082


--------------------------------------- Iteration   3161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1219
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7281: real time    3.7284
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.9396

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2278829E+00  (-0.5234304E-02)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8228738 magnetization 

  free energy =  -0.143126230958E+04  energy without entropy=  -0.143124015769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0605: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6211: real time    3.6216
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.8329

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7535480E-02  (-0.8261303E-02)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8167468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0378  2.0378  1.8944  1.8944  1.3435  1.3435  1.3559  1.0687  1.0687  1.0899
  1.0899  0.7281  0.7281  0.7340  0.6845  0.6845  0.6263  0.6263  0.5186  0.5186
  0.5329  0.5329  0.2596  0.2596  0.4642  0.4642  0.3358  0.3358  0.3879  0.3879
  0.4722  0.4722  0.4068  0.4068  0.3515  0.3769  0.3769

  free energy =  -0.143126984506E+04  energy without entropy=  -0.143124771425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0699
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4558: real time    3.4563
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5881: real time    3.6212

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3480707E-03  (-0.5035234E-03)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8192982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1263  1.9807  1.9807  1.9899  1.3387  1.3387  1.1943  1.1943  1.1442  1.1442
  0.9717  0.9717  0.7566  0.7566  0.7709  0.7709  0.5425  0.5425  0.5879  0.5879
  0.4674  0.4674  0.5237  0.5237  0.2677  0.2677  0.3496  0.3496  0.4362  0.4362
  0.3775  0.3775  0.4610  0.3373  0.4355  0.3837  0.3837  0.3798

  free energy =  -0.143127019313E+04  energy without entropy=  -0.143124819348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0905
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2040: real time    2.2042
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2663: real time    2.3214

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1389094E-04  (-0.6573614E-04)
 number of electron     895.9999512 magnetization 
 augmentation part      199.8192982 magnetization 

  free energy =  -0.143127020702E+04  energy without entropy=  -0.143124818341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.54498-17144.63898-17135.72682  -249.20753  -571.59865   -19.98627
  Hartree  2475.17311  2566.40118  2610.04429  -212.49706  -459.52586   -23.26108
  E(xc)   -3993.83352 -3998.02665 -3994.01470     0.72492     1.15172    -0.65703
  Local    2517.33590  2295.81629  2237.99235   462.55018  1021.33233    44.11638
  n-local -2679.42068 -2679.42068 -2679.42068     0.00000     0.00000     0.00000
  augment  1409.31622  1409.31622  1409.31622     0.00000     0.00000     0.00000
  Kinetic 10517.18795 10515.48378 10517.43265     0.63502     3.05179     2.52616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.41747   -10.70032   -10.00815     2.20553    -5.58868     2.73815
  in kB     -10.24157    -7.60106    -7.10937     1.56672    -3.96996     1.94507
  external pressure =       -8.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     10.41 kB
  Total+kin.     6.957      13.008      11.273      -0.477      -0.384       1.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.27020702 eV

  energy  without entropy=    -1431.24818341  energy(sigma->0) =    -1431.26286582
 
 d Force = 0.2360868E+00[ 0.970E-01, 0.375E+00]  d Energy = 0.2357626E+00 0.324E-03
 d Force =-0.2673833E+01[-0.477E+01,-0.580E+00]  d Ewald  =-0.2674107E+01 0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1668


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.270207  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.871520 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5249: real time    0.6604
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4623.89       4567.92

    ORTHCH:  cpu time    0.2503: real time    0.2503
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4294: real time   15.9476


--------------------------------------- Iteration   3162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0717
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6473: real time    3.6477
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0635: real time    0.0637
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8130

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2366148E+00  (-0.5805688E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8194847 magnetization 

  free energy =  -0.143150680796E+04  energy without entropy=  -0.143148599517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0627: real time    0.0978
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5995: real time    3.6003
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7592: real time    3.7956

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8215555E-02  (-0.9063879E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8116574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1248  2.0337  2.0337  1.7948  1.4987  1.4987  1.2080  1.2080  1.1147  1.1147
  0.8186  0.8186  0.8688  0.5700  0.5700  0.5753  0.5753  0.4436  0.4436  0.6187
  0.5553  0.4927  0.4927  0.4179  0.4179  0.3382  0.3382  0.3016  0.3175  0.3175
  0.4379  0.3535  0.3988  0.3988  0.4042

  free energy =  -0.143151502352E+04  energy without entropy=  -0.143149433461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0627
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.3800: real time    3.3804
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.5195: real time    3.5396

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3716668E-03  (-0.5530047E-03)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8132989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.0511  2.0273  2.0273  1.8540  1.8540  1.3701  1.2661  1.1097  1.1097  1.1123
  0.8365  0.8365  0.8687  0.5859  0.5859  0.6162  0.6162  0.5284  0.5284  0.4404
  0.4404  0.5891  0.4952  0.4952  0.4153  0.4153  0.3443  0.3443  0.3014  0.3153
  0.3153  0.4873  0.3536  0.3966  0.3966  0.4102

  free energy =  -0.143151539519E+04  energy without entropy=  -0.143149472210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0654
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2840: real time    2.2842
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3564: real time    2.3775

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2757189E-04  (-0.7561138E-04)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8132989 magnetization 

  free energy =  -0.143151542276E+04  energy without entropy=  -0.143149487007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0658: real time    0.0658
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.60258-17152.88643-17131.23988  -244.10181  -587.43546   -11.97884
  Hartree  2481.76522  2560.09839  2613.26187  -209.70943  -468.70140   -15.00113
  E(xc)   -3993.78952 -3997.82080 -3993.81235     0.76152     1.10187    -0.53537
  Local    2503.50365  2310.46670  2229.78788   454.69284  1046.05987    28.07160
  n-local -2679.35793 -2679.35793 -2679.35793     0.00000     0.00000     0.00000
  augment  1409.32031  1409.32031  1409.32031     0.00000     0.00000     0.00000
  Kinetic 10517.35827 10513.73640 10517.68695     0.79852     2.94167     2.27426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.43406   -12.07484    -9.98464     2.44164    -6.03345     2.83053
  in kB     -10.25335    -8.57746    -7.09267     1.73444    -4.28591     2.01069
  external pressure =       -8.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     10.09 kB
  Total+kin.     7.186      11.958      11.129      -0.275      -0.679       1.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.51542276 eV

  energy  without entropy=    -1431.49487007  energy(sigma->0) =    -1431.50857186
 
 d Force = 0.2451256E+00[ 0.105E+00, 0.385E+00]  d Energy = 0.2452157E+00-0.901E-04
 d Force =-0.3181638E+01[-0.527E+01,-0.109E+01]  d Ewald  =-0.3181840E+01 0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.515423  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.116735 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5326: real time    0.6185
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36833.62 KBytes
  max/ min on nodes  :       4621.22       4571.30

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3702: real time   15.6726


--------------------------------------- Iteration   3163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0834
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6501: real time    3.6514
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8265

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2432822E+00  (-0.5582545E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8093557 magnetization 

  free energy =  -0.143175867739E+04  energy without entropy=  -0.143173860243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0703
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5771: real time    3.5776
       DOS:  cpu time    0.0020: real time    2.0186
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7138: real time    5.7574

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7684085E-02  (-0.8468968E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8070536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.0515  2.0163  2.0163  1.9495  1.9495  1.3435  1.3435  1.1531  1.1531  1.1135
  1.0531  1.0531  0.8231  0.7148  0.7148  0.5849  0.5849  0.5860  0.5860  0.6335
  0.4576  0.4576  0.4850  0.4850  0.4356  0.4356  0.2898  0.2898  0.3526  0.3526
  0.4446  0.4446  0.3462  0.3462  0.3629  0.4235  0.3986  0.3986

  free energy =  -0.143176636147E+04  energy without entropy=  -0.143174655353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.1633
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.3946: real time    3.3949
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5248: real time    3.6560

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3255168E-03  (-0.5277520E-03)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8068210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  1.9669  1.9669  2.0630  2.0071  2.0071  1.3458  1.3458  1.2341  1.2341  1.1085
  1.0450  1.0450  0.8391  0.7818  0.7818  0.5923  0.5923  0.5882  0.5882  0.6276
  0.4504  0.4504  0.4576  0.4576  0.4937  0.4937  0.3406  0.3406  0.2910  0.2910
  0.4090  0.4090  0.3199  0.4363  0.4363  0.3995  0.3861  0.3770  0.3613

  free energy =  -0.143176668699E+04  energy without entropy=  -0.143174688248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0627: real time    0.0890
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2132: real time    2.2135
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3041: real time    2.3309

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1795839E-04  (-0.6820750E-04)
 number of electron     895.9999739 magnetization 
 augmentation part      199.8068210 magnetization 

  free energy =  -0.143176670495E+04  energy without entropy=  -0.143174695235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.17976-17160.41371-17126.43657  -239.34227  -602.82316    -4.70713
  Hartree  2487.86838  2554.50963  2616.41211  -207.04795  -477.47236    -7.19293
  E(xc)   -3993.72736 -3997.57485 -3993.59733     0.80272     1.05585    -0.39927
  Local    2490.64678  2323.51212  2221.29223   447.20120  1070.06902    13.29216
  n-local -2679.28223 -2679.28223 -2679.28223     0.00000     0.00000     0.00000
  augment  1409.30548  1409.30548  1409.30548     0.00000     0.00000     0.00000
  Kinetic 10517.45486 10511.93742 10517.92453     1.03233     2.73536     1.90999
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.54534   -13.63762   -10.01326     2.64603    -6.43529     2.90283
  in kB     -10.33240    -9.68760    -7.11300     1.87963    -4.57136     2.06205
  external pressure =       -9.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      9.69 kB
  Total+kin.     7.348      10.759      10.961      -0.079      -0.966       1.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.76670495 eV

  energy  without entropy=    -1431.74695235  energy(sigma->0) =    -1431.76012075
 
 d Force = 0.2514605E+00[ 0.112E+00, 0.391E+00]  d Energy = 0.2512822E+00 0.178E-03
 d Force =-0.3698925E+01[-0.579E+01,-0.161E+01]  d Ewald  =-0.3699059E+01 0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1403


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.766705  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.368018 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5255: real time    0.6730
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36842.34 KBytes
  max/ min on nodes  :       4622.34       4574.53

    ORTHCH:  cpu time    0.2509: real time    0.2509
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2821: real time   17.7871


--------------------------------------- Iteration   3164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0636
    SETDIJ:  cpu time    0.0313: real time    0.0313
     EDDAV:  cpu time    3.7157: real time    3.7161
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8580: real time    3.8836

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2455909E+00  (-0.6693605E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.8046682 magnetization 

  free energy =  -0.143201227787E+04  energy without entropy=  -0.143199433220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0874
    SETDIJ:  cpu time    0.0245: real time    0.0266
     EDDAV:  cpu time    3.5780: real time    3.5784
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    3.7089: real time    3.7577

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8484550E-02  (-0.9357099E-02)
 number of electron     895.9999792 magnetization 
 augmentation part      199.8010133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2045  2.2045  1.9437  1.9034  1.5856  1.3201  1.3201  1.2813  0.9946  0.9946
  0.8950  0.8950  0.5715  0.5715  0.6660  0.6660  0.6895  0.6895  0.5253  0.5253
  0.4277  0.4277  0.3208  0.3208  0.4698  0.4698  0.3215  0.3215  0.3133  0.4076
  0.4076  0.4671  0.4473  0.3864  0.3864  0.3746

  free energy =  -0.143202076242E+04  energy without entropy=  -0.143200309159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0835
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.3650: real time    3.3654
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0069: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4989: real time    3.5490

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4087830E-03  (-0.5585588E-03)
 number of electron     895.9999792 magnetization 
 augmentation part      199.8015170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1967  2.1967  1.9166  1.9166  1.6268  1.3127  1.3127  1.2806  0.9964  0.9964
  0.9027  0.9027  0.8334  0.5900  0.5900  0.6765  0.6765  0.5983  0.5983  0.4953
  0.4953  0.3073  0.3073  0.5036  0.3702  0.3702  0.3200  0.3200  0.4319  0.4319
  0.4479  0.4479  0.4254  0.4254  0.4013  0.3702  0.3628

  free energy =  -0.143202117120E+04  energy without entropy=  -0.143200327119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3164(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.1048
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1628: real time    2.1631
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2468: real time    2.2957

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4438992E-04  (-0.6289036E-04)
 number of electron     895.9999792 magnetization 
 augmentation part      199.8015170 magnetization 

  free energy =  -0.143202121559E+04  energy without entropy=  -0.143200337379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5513: real time    0.5515
    STRESS:  cpu time    0.1953: real time    0.1953
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.30056-17167.17030-17121.34029  -235.01148  -617.67794     1.89702
  Hartree  2493.48464  2549.78775  2619.78887  -204.40250  -486.10265    -0.22881
  E(xc)   -3993.64061 -3997.28467 -3993.36348     0.85088     1.00622    -0.25720
  Local    2478.84578  2334.87145  2212.31956   440.10405  1093.55464     0.10112
  n-local -2679.21740 -2679.21740 -2679.21740     0.00000     0.00000     0.00000
  augment  1409.31470  1409.31470  1409.31470     0.00000     0.00000     0.00000
  Kinetic 10517.46812 10510.08900 10518.13990     1.27784     2.46844     1.48000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.67682   -15.24094    -9.98963     2.81879    -6.75129     2.99212
  in kB     -10.42580   -10.82653    -7.09622     2.00235    -4.79583     2.12548
  external pressure =       -9.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      9.29 kB
  Total+kin.     7.495       9.519      10.843       0.110      -1.213       1.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.02121559 eV

  energy  without entropy=    -1432.00337379  energy(sigma->0) =    -1432.01526833
 
 d Force = 0.2549533E+00[ 0.114E+00, 0.395E+00]  d Energy = 0.2545106E+00 0.443E-03
 d Force =-0.4218446E+01[-0.630E+01,-0.213E+01]  d Ewald  =-0.4218548E+01 0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.021216  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.622528 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5284: real time    0.6067
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36841.78 KBytes
  max/ min on nodes  :       4621.78       4576.92

    ORTHCH:  cpu time    0.2510: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.2506: real time   15.5810


--------------------------------------- Iteration   3165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0648
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7243: real time    3.7247
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8578: real time    3.8811

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2460379E+00  (-0.7152938E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7992700 magnetization 

  free energy =  -0.143226720908E+04  energy without entropy=  -0.143225328235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0784
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5721: real time    3.5726
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0646: real time    0.0653
    MIXING:  cpu time    0.0079: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7074: real time    3.7536

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9246185E-02  (-0.1003956E-01)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7950026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.1709  2.1709  2.0303  1.7353  1.7353  1.4366  1.4366  1.1693  1.1693  0.9602
  0.9602  0.9864  0.9864  0.8238  0.5957  0.5957  0.6330  0.6330  0.6495  0.6495
  0.5101  0.5101  0.4312  0.4312  0.5150  0.3209  0.3209  0.2909  0.3166  0.3166
  0.3995  0.3995  0.4164  0.4164  0.4517  0.4227  0.4227  0.3610  0.3610

  free energy =  -0.143227645527E+04  energy without entropy=  -0.143226246960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0720
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3011: real time    3.3015
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4424: real time    3.4694

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3843658E-03  (-0.5999826E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7944786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.1665  2.1665  1.9222  1.8363  1.6035  1.3072  1.3072  0.9417  0.9417  0.9577
  0.9577  0.8349  0.7665  0.7665  0.6805  0.6805  0.5362  0.5362  0.5259  0.5259
  0.4346  0.4346  0.2769  0.2769  0.4933  0.4643  0.4643  0.4154  0.4154  0.3419
  0.3419  0.3524  0.3524  0.3857  0.4041

  free energy =  -0.143227683963E+04  energy without entropy=  -0.143226297927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3165(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0881
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2990: real time    2.2992
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3634: real time    2.4149

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4741114E-04  (-0.7254326E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7944786 magnetization 

  free energy =  -0.143227688705E+04  energy without entropy=  -0.143226295932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5625: real time    0.5631
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.97493-17173.12056-17115.98467  -231.16623  -631.90938     7.88847
  Hartree  2498.91638  2545.98349  2623.12111  -202.11301  -494.44901     6.47990
  E(xc)   -3993.54236 -3996.96601 -3993.11868     0.89956     0.95834    -0.10589
  Local    2467.76254  2344.41475  2203.18673   433.80246  1116.29426   -12.19390
  n-local -2679.15083 -2679.15083 -2679.15083     0.00000     0.00000     0.00000
  augment  1409.31055  1409.31055  1409.31055     0.00000     0.00000     0.00000
  Kinetic 10517.41056 10508.25431 10518.26670     1.51524     2.14024     0.96692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.89958   -16.90578   -10.00058     2.93802    -6.96554     3.03551
  in kB     -10.58404   -12.00916    -7.10399     2.08705    -4.94803     2.15630
  external pressure =       -9.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      8.84 kB
  Total+kin.     7.573       8.223      10.712       0.273      -1.410       1.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.27688705 eV

  energy  without entropy=    -1432.26295932  energy(sigma->0) =    -1432.27224447
 
 d Force = 0.2561062E+00[ 0.116E+00, 0.396E+00]  d Energy = 0.2556715E+00 0.435E-03
 d Force =-0.4731267E+01[-0.681E+01,-0.265E+01]  d Ewald  =-0.4731318E+01 0.505E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.276887  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.878200 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5232: real time    0.6041
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4624.03       4577.77

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3251: real time   15.6409


--------------------------------------- Iteration   3166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0646
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6900: real time    3.6926
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8246: real time    3.8487

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2462131E+00  (-0.7168840E-02)
 number of electron     895.9999964 magnetization 
 augmentation part      199.7892729 magnetization 

  free energy =  -0.143252305273E+04  energy without entropy=  -0.143251547159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5609: real time    3.5613
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7078: real time    3.7283

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8786396E-02  (-0.9513520E-02)
 number of electron     895.9999964 magnetization 
 augmentation part      199.7876244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1288  2.1288  1.9445  1.9445  1.5669  1.2465  1.2465  1.2358  1.1005  1.1005
  0.7620  0.7620  0.8216  0.8216  0.5788  0.5788  0.7677  0.4580  0.4580  0.6316
  0.5808  0.5808  0.4868  0.4868  0.2853  0.2853  0.3974  0.3974  0.4312  0.4312
  0.4392  0.4392  0.3388  0.3388  0.3819  0.3819  0.3929

  free energy =  -0.143253183912E+04  energy without entropy=  -0.143252450269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.3842: real time    3.3846
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5140: real time    3.5478

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4305207E-03  (-0.5444936E-03)
 number of electron     895.9999964 magnetization 
 augmentation part      199.7874388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.1080  2.1080  1.9489  1.9489  1.5603  1.3020  1.3020  1.3189  1.1001  1.1001
  0.7678  0.7678  0.8314  0.8314  0.6249  0.6249  0.7608  0.4608  0.4608  0.6185
  0.6185  0.6146  0.4912  0.4912  0.2880  0.2880  0.3945  0.3945  0.3126  0.3472
  0.3472  0.4428  0.4428  0.4354  0.3905  0.3905  0.4165  0.4165

  free energy =  -0.143253226964E+04  energy without entropy=  -0.143252501574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3166(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0718
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2546: real time    2.2550
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3175: real time    2.3541

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4532123E-04  (-0.6340428E-04)
 number of electron     895.9999964 magnetization 
 augmentation part      199.7874388 magnetization 

  free energy =  -0.143253231496E+04  energy without entropy=  -0.143252507707E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0629: real time    0.0629
    FORHAR:  cpu time    0.0406: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.19577-17178.24232-17110.41215  -227.84050  -645.42287    13.30806
  Hartree  2503.50159  2543.19863  2626.89350  -200.00710  -502.46252    12.50922
  E(xc)   -3993.42341 -3996.61747 -3992.85430     0.95332     0.90541     0.04921
  Local    2458.11061  2352.04078  2193.44130   428.16633  1138.10620   -23.22296
  n-local -2679.07057 -2679.07057 -2679.07057     0.00000     0.00000     0.00000
  augment  1409.31737  1409.31737  1409.31737     0.00000     0.00000     0.00000
  Kinetic 10517.26689 10506.41589 10518.29906     1.70511     1.76822     0.42911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.12477   -18.58915   -10.01727     2.97716    -7.10556     3.07263
  in kB     -10.74401   -13.20496    -7.11585     2.11485    -5.04750     2.18267
  external pressure =      -10.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      8.38 kB
  Total+kin.     7.647       6.907      10.588       0.390      -1.575       1.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53231496 eV

  energy  without entropy=    -1432.52507707  energy(sigma->0) =    -1432.52990233
 
 d Force = 0.2558927E+00[ 0.116E+00, 0.396E+00]  d Energy = 0.2554279E+00 0.465E-03
 d Force =-0.5229716E+01[-0.731E+01,-0.315E+01]  d Ewald  =-0.5229766E+01 0.499E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1342


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.532315  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.133628 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5346: real time    0.6442
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4623.33       4575.09

    ORTHCH:  cpu time    0.2530: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3376: real time   15.6692


--------------------------------------- Iteration   3167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.1037
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8071: real time    3.8074
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9370: real time    4.0027

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2441272E+00  (-0.8193998E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7837111 magnetization 

  free energy =  -0.143277639680E+04  energy without entropy=  -0.143277764947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0673
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6391: real time    3.6394
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8031

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9294670E-02  (-0.1003575E-01)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7792581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1330  2.0331  2.0331  1.6683  1.6683  1.2276  1.2276  1.1402  0.7682  0.7682
  0.9538  0.8778  0.8778  0.8346  0.6725  0.6725  0.4359  0.4359  0.5844  0.5393
  0.4850  0.4850  0.4912  0.4912  0.4102  0.4102  0.2876  0.3064  0.3064  0.3352
  0.3638  0.3638  0.4196  0.4196  0.4145

  free energy =  -0.143278569147E+04  energy without entropy=  -0.143278717207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0903
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4570: real time    3.4573
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5859: real time    3.6417

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4768587E-03  (-0.5825653E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7795113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.1392  2.0335  2.0335  1.6649  1.6649  1.2991  1.2991  1.0703  1.0703  0.9505
  0.9505  0.7576  0.7576  0.7969  0.6220  0.6220  0.4421  0.4421  0.5450  0.5450
  0.5844  0.4715  0.4715  0.4972  0.4676  0.4676  0.4134  0.4134  0.2956  0.2956
  0.3687  0.3687  0.3404  0.3404  0.3692  0.3950

  free energy =  -0.143278616833E+04  energy without entropy=  -0.143278751350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3167(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0784
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2712: real time    2.2714
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3332: real time    2.3766

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4836269E-04  (-0.6614658E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.7795113 magnetization 

  free energy =  -0.143278621669E+04  energy without entropy=  -0.143278765401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5581: real time    0.5585
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.94261-17182.52865-17104.67370  -225.04354  -658.11950    18.17959
  Hartree  2507.61268  2541.29535  2630.66394  -198.15629  -509.98402    18.10504
  E(xc)   -3993.28659 -3996.24723 -3992.56854     1.00643     0.84951     0.20663
  Local    2449.44462  2357.83405  2183.54540   423.28299  1158.68607   -33.24400
  n-local -2678.96642 -2678.96642 -2678.96642     0.00000     0.00000     0.00000
  augment  1409.32920  1409.32920  1409.32920     0.00000     0.00000     0.00000
  Kinetic 10517.05189 10504.63719 10518.19465     1.85175     1.37415    -0.13019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.38870   -20.27798   -10.10693     2.94134    -7.19379     3.11707
  in kB     -10.93149   -14.40463    -7.17954     2.08940    -5.11017     2.21423
  external pressure =      -10.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      7.90 kB
  Total+kin.     7.689       5.580      10.422       0.461      -1.724       1.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.78621669 eV

  energy  without entropy=    -1432.78765401  energy(sigma->0) =    -1432.78669580
 
 d Force = 0.2544038E+00[ 0.114E+00, 0.394E+00]  d Energy = 0.2539017E+00 0.502E-03
 d Force =-0.5705410E+01[-0.778E+01,-0.363E+01]  d Ewald  =-0.5705453E+01 0.437E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1442


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0112

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.786217  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.387529 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5377: real time    0.7260
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4627.12       4574.25

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5884: real time   16.1194


--------------------------------------- Iteration   3168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0899
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.7679: real time    3.7683
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8985: real time    3.9495

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2427508E+00  (-0.7738918E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7753506 magnetization 

  free energy =  -0.143302891915E+04  energy without entropy=  -0.143303953832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0815
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5944: real time    3.5947
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7245: real time    3.7710

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8548372E-02  (-0.9184927E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7711382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1314  2.0657  2.0657  1.6922  1.6922  1.2975  1.2975  1.1171  1.1171  1.0691
  1.0691  0.7450  0.7450  0.8596  0.7061  0.7061  0.6445  0.6445  0.4430  0.4430
  0.5827  0.4699  0.4699  0.4987  0.4987  0.3688  0.3688  0.2946  0.2946  0.4629
  0.4629  0.4712  0.3404  0.3404  0.3676  0.3676  0.4029  0.4029

  free energy =  -0.143303746752E+04  energy without entropy=  -0.143304828089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0780
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4192: real time    3.4195
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5506: real time    3.5938

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4199613E-03  (-0.5203571E-03)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7714685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1312  2.0876  2.0876  1.6839  1.6839  1.3330  1.3330  1.1608  1.1608  1.0216
  1.0216  0.7473  0.7473  0.8807  0.6807  0.6807  0.7315  0.7315  0.4505  0.4505
  0.4888  0.4888  0.5841  0.3790  0.3790  0.4950  0.4950  0.2517  0.4795  0.4575
  0.4575  0.3833  0.3833  0.3229  0.3365  0.3365  0.3634  0.4247  0.4247

  free energy =  -0.143303788749E+04  energy without entropy=  -0.143304877549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3168(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0668
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2052: real time    2.2054
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2685: real time    2.3003

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4039855E-04  (-0.5403404E-04)
 number of electron     895.9999800 magnetization 
 augmentation part      199.7714685 magnetization 

  free energy =  -0.143303792788E+04  energy without entropy=  -0.143304879284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5525: real time    0.5528
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.17802-17185.98648-17098.82971  -222.76163  -669.89927    22.51114
  Hartree  2511.08929  2540.37927  2634.45925  -196.68055  -517.11667    23.07012
  E(xc)   -3993.12708 -3995.85687 -3992.26281     1.05743     0.79045     0.36391
  Local    2441.91813  2361.66650  2173.52101   419.27571  1178.03813   -42.09542
  n-local -2678.83578 -2678.83578 -2678.83578     0.00000     0.00000     0.00000
  augment  1409.33824  1409.33824  1409.33824     0.00000     0.00000     0.00000
  Kinetic 10516.73420 10502.91638 10517.94673     1.95397     0.95413    -0.66877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.69249   -22.01023   -10.29456     2.84492    -7.23322     3.18099
  in kB     -11.14729   -15.63515    -7.31282     2.02091    -5.13818     2.25964
  external pressure =      -11.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.37 kB
  Total+kin.     7.697       4.217      10.195       0.492      -1.858       1.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.03792788 eV

  energy  without entropy=    -1433.04879284  energy(sigma->0) =    -1433.04154954
 
 d Force = 0.2520416E+00[ 0.112E+00, 0.392E+00]  d Energy = 0.2517112E+00 0.330E-03
 d Force =-0.6150921E+01[-0.822E+01,-0.408E+01]  d Ewald  =-0.6150977E+01 0.566E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1266


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.037928  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.639240 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5338: real time    0.7243
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36835.88 KBytes
  max/ min on nodes  :       4627.41       4573.69

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3866: real time   15.8633


--------------------------------------- Iteration   3169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0758
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7368: real time    3.7375
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0619: real time    0.0624
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8711: real time    3.9069

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2389484E+00  (-0.7462508E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7650272 magnetization 

  free energy =  -0.143327683592E+04  energy without entropy=  -0.143329624766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0892
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5386: real time    3.5389
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6917: real time    3.7239

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9485286E-02  (-0.1018999E-01)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7618991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1625  2.1625  1.7253  1.7253  1.4859  1.4859  1.2715  1.1380  1.1380  0.9045
  0.8685  0.8685  0.7854  0.7854  0.6859  0.6859  0.5374  0.5374  0.5328  0.5328
  0.5492  0.5492  0.4171  0.4171  0.4723  0.4723  0.3872  0.3872  0.2851  0.4355
  0.3020  0.4119  0.3511  0.3511  0.3289  0.3603

  free energy =  -0.143328632120E+04  energy without entropy=  -0.143330552332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0802
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3200: real time    3.3205
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4667: real time    3.4978

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4769479E-03  (-0.5768451E-03)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7635332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1626  2.1626  1.7879  1.7307  1.5115  1.5115  1.2570  1.1805  1.1805  1.0795
  0.8571  0.8571  0.8217  0.8217  0.6567  0.6567  0.5284  0.5284  0.6176  0.5415
  0.5415  0.5511  0.5199  0.4235  0.4235  0.4603  0.4603  0.3741  0.3741  0.2830
  0.2906  0.3168  0.3680  0.3680  0.3496  0.3972  0.4123

  free energy =  -0.143328679815E+04  energy without entropy=  -0.143330638741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3169(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0895
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2988: real time    2.2992
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3702: real time    2.4155

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3000197E-04  (-0.6906934E-04)
 number of electron     895.9999642 magnetization 
 augmentation part      199.7635332 magnetization 

  free energy =  -0.143328682815E+04  energy without entropy=  -0.143330623316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.85196-17188.63006-17092.95201  -220.95922  -680.66332    26.29405
  Hartree  2514.13382  2540.24888  2638.38092  -195.27143  -523.59030    27.53198
  E(xc)   -3992.95322 -3995.45302 -3991.93889     1.10363     0.72896     0.51945
  Local    2435.27707  2363.84050  2163.36913   415.74101  1195.78250   -49.95789
  n-local -2678.66010 -2678.66010 -2678.66010     0.00000     0.00000     0.00000
  augment  1409.35052  1409.35052  1409.35052     0.00000     0.00000     0.00000
  Kinetic 10516.27952 10501.23944 10517.53317     2.00771     0.50114    -1.17685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.05582   -23.69531   -10.54874     2.62170    -7.24102     3.21075
  in kB     -11.40539   -16.83216    -7.49338     1.86235    -5.14372     2.28078
  external pressure =      -11.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.82 kB
  Total+kin.     7.656       2.886       9.929       0.434      -1.988       1.458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.28682815 eV

  energy  without entropy=    -1433.30623316  energy(sigma->0) =    -1433.29329649
 
 d Force = 0.2491639E+00[ 0.110E+00, 0.389E+00]  d Energy = 0.2489003E+00 0.264E-03
 d Force =-0.6560173E+01[-0.862E+01,-0.450E+01]  d Ewald  =-0.6560260E+01 0.862E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1299


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.286828  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.888141 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5456: real time    0.6436
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36833.48 KBytes
  max/ min on nodes  :       4628.95       4575.94

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3707: real time   15.7308


--------------------------------------- Iteration   3170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.1020
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8076: real time    3.8080
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9401: real time    4.0010

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2369291E+00  (-0.6635235E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7581626 magnetization 

  free energy =  -0.143352372724E+04  energy without entropy=  -0.143354935179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0813
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6120: real time    3.6124
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7540: real time    3.7888

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8849139E-02  (-0.9467600E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7524472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.1736  2.1440  1.8245  1.6280  1.5261  1.5261  1.2004  1.2004  1.1822  0.9960
  0.9960  1.0336  1.0336  0.8018  0.8018  0.6303  0.6303  0.6556  0.6556  0.6298
  0.5518  0.5518  0.3965  0.3965  0.5145  0.5145  0.2596  0.3270  0.3270  0.4171
  0.4171  0.4538  0.4538  0.3125  0.4076  0.4076  0.3658  0.3658  0.3381

  free energy =  -0.143353257638E+04  energy without entropy=  -0.143355829599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0731
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4565: real time    3.4571
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5949: real time    3.6249

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4279867E-03  (-0.5571864E-03)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7524543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1639  2.1089  1.7021  1.7021  1.3950  1.3950  1.2800  1.1364  1.1364  0.9779
  0.9779  0.7299  0.7299  0.6916  0.6916  0.6315  0.6315  0.6966  0.4152  0.4152
  0.5658  0.3399  0.3399  0.3811  0.3811  0.5051  0.4927  0.4927  0.3377  0.3377
  0.3834  0.3834  0.4166  0.3442  0.3715

  free energy =  -0.143353300437E+04  energy without entropy=  -0.143355873838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3170(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0920
    SETDIJ:  cpu time    0.0256: real time    0.0263
     EDDAV:  cpu time    2.2313: real time    2.2315
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2961: real time    2.3518

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3707403E-04  (-0.6478838E-04)
 number of electron     895.9999593 magnetization 
 augmentation part      199.7524543 magnetization 

  free energy =  -0.143353304144E+04  energy without entropy=  -0.143355886941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0659
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.90213-17190.48389-17087.12128  -219.57861  -690.31396    29.50599
  Hartree  2516.66948  2541.08554  2642.35784  -194.01621  -529.47451    31.61541
  E(xc)   -3992.77938 -3995.05119 -3991.61129     1.14200     0.66249     0.67018
  Local    2429.45182  2364.09386  2153.14073   412.72649  1211.88303   -56.93813
  n-local -2678.37688 -2678.37688 -2678.37688     0.00000     0.00000     0.00000
  augment  1409.32085  1409.32085  1409.32085     0.00000     0.00000     0.00000
  Kinetic 10515.66701 10499.60470 10516.97411     2.02685     0.04275    -1.63020
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.58071   -25.43848   -10.94739     2.30052    -7.20020     3.22325
  in kB     -11.77825   -18.07043    -7.77657     1.63419    -5.11472     2.28966
  external pressure =      -12.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      6.19 kB
  Total+kin.     7.493       1.512       9.570       0.302      -2.101       1.508


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.53304144 eV

  energy  without entropy=    -1433.55886941  energy(sigma->0) =    -1433.54165076
 
 d Force = 0.2466917E+00[ 0.108E+00, 0.385E+00]  d Energy = 0.2462133E+00 0.478E-03
 d Force =-0.6926623E+01[-0.898E+01,-0.487E+01]  d Ewald  =-0.6926745E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.533041  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.134354 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5380: real time    0.6345
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4630.36       4583.11

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5455: real time   15.9305


--------------------------------------- Iteration   3171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0946
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7839: real time    3.7842
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9151: real time    3.9696

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2348175E+00  (-0.6203227E-02)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7424755 magnetization 

  free energy =  -0.143376782183E+04  energy without entropy=  -0.143379652083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.1190
    SETDIJ:  cpu time    0.0257: real time    0.0277
     EDDAV:  cpu time    3.6075: real time    3.6078
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7520: real time    3.8226

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8783796E-02  (-0.9475982E-02)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7422581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2267  1.8952  1.8952  1.7750  1.7750  1.2938  1.1868  1.1868  1.1749  1.0305
  1.0305  0.6995  0.6995  0.7940  0.7597  0.7037  0.7037  0.5806  0.5806  0.4780
  0.4780  0.5689  0.3929  0.3929  0.3663  0.3663  0.4866  0.4866  0.3448  0.3448
  0.4189  0.4189  0.3455  0.3455  0.3396  0.3741  0.3741

  free energy =  -0.143377660563E+04  energy without entropy=  -0.143380563584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0786
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4418: real time    3.4426
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5714: real time    3.6150

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3956667E-03  (-0.5678906E-03)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7414532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.2491  1.9832  1.7810  1.7810  1.8018  1.3408  1.1888  1.1888  1.1736  1.0309
  1.0309  0.6066  0.6066  0.8012  0.8012  0.7764  0.6925  0.6925  0.6600  0.5994
  0.5994  0.5767  0.3936  0.3936  0.3300  0.3300  0.3732  0.3732  0.4869  0.4869
  0.3787  0.3787  0.3431  0.3431  0.3391  0.3937  0.4011  0.4503

  free energy =  -0.143377700129E+04  energy without entropy=  -0.143380597302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3171(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0810
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2810: real time    2.2812
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3455: real time    2.3905

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5297180E-04  (-0.6603054E-04)
 number of electron     895.9999729 magnetization 
 augmentation part      199.7414532 magnetization 

  free energy =  -0.143377705426E+04  energy without entropy=  -0.143380594978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0626: real time    0.0657
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.25764-17191.57684-17081.42574  -218.54227  -698.76050    32.11291
  Hartree  2518.71603  2542.71586  2646.51817  -192.97569  -534.85112    34.89370
  E(xc)   -3992.58481 -3994.64018 -3991.27161     1.17287     0.59448     0.81513
  Local    2424.48642  2362.74857  2142.84018   410.25803  1226.31657   -62.55488
  n-local -2678.02321 -2678.02321 -2678.02321     0.00000     0.00000     0.00000
  augment  1409.30159  1409.30159  1409.30159     0.00000     0.00000     0.00000
  Kinetic 10514.87756 10498.05467 10516.29584     2.02939    -0.44636    -2.01718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.11554   -27.05102   -11.39626     1.94233    -7.14693     3.24969
  in kB     -12.15817   -19.21592    -8.09543     1.37975    -5.07688     2.30844
  external pressure =      -13.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.58 kB
  Total+kin.     7.313       0.233       9.183       0.136      -2.219       1.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.77705426 eV

  energy  without entropy=    -1433.80594978  energy(sigma->0) =    -1433.78668610
 
 d Force = 0.2446260E+00[ 0.107E+00, 0.383E+00]  d Energy = 0.2440128E+00 0.613E-03
 d Force =-0.7247107E+01[-0.930E+01,-0.520E+01]  d Ewald  =-0.7247254E+01 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1675


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.777054  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.378367 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5473: real time    0.8112
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4629.09       4585.64

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5542: real time   16.1882


--------------------------------------- Iteration   3172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1141
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7827: real time    3.7836
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9120: real time    3.9878

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2348888E+00  (-0.5296767E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7328741 magnetization 

  free energy =  -0.143401189012E+04  energy without entropy=  -0.143403999438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0812
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6296: real time    3.6300
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.8056

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7720361E-02  (-0.8393764E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7299780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2278  1.8726  1.8726  1.7718  1.7718  1.4171  1.0844  1.0844  0.8799  0.8799
  0.9643  0.9643  0.7631  0.7631  0.8017  0.6039  0.6039  0.5022  0.5022  0.4954
  0.4954  0.4207  0.4207  0.3769  0.3769  0.4984  0.4984  0.2896  0.3057  0.3742
  0.3742  0.4085  0.4085  0.3537  0.3537

  free energy =  -0.143401961048E+04  energy without entropy=  -0.143404771990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0680
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4811: real time    3.4814
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6171: real time    3.6433

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3630286E-03  (-0.5082883E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7310887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.1888  1.9357  1.8859  1.8859  1.6418  1.5194  1.1097  1.1097  0.9055  0.9055
  1.0203  1.0203  0.7261  0.7261  0.7752  0.6583  0.5234  0.5234  0.5593  0.5593
  0.4229  0.4229  0.4823  0.4823  0.3802  0.3802  0.4593  0.4593  0.4475  0.2938
  0.2938  0.3657  0.3657  0.3547  0.3547  0.3778

  free energy =  -0.143401997351E+04  energy without entropy=  -0.143404825417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3172(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0730
    SETDIJ:  cpu time    0.0254: real time    0.0263
     EDDAV:  cpu time    2.1834: real time    2.1836
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2559: real time    2.2851

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2556428E-04  (-0.5865065E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.7310887 magnetization 

  free energy =  -0.143401999908E+04  energy without entropy=  -0.143404834358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17235.84121-17191.93892-17075.96050  -217.75486  -705.92205    34.07086
  Hartree  2520.31045  2545.25721  2650.52544  -192.09374  -539.27289    37.71440
  E(xc)   -3992.37600 -3994.22171 -3990.91595     1.19617     0.52530     0.95239
  Local    2420.21288  2359.69050  2132.90252   408.17795  1238.53289   -67.17569
  n-local -2677.62606 -2677.62606 -2677.62606     0.00000     0.00000     0.00000
  augment  1409.29618  1409.29618  1409.29618     0.00000     0.00000     0.00000
  Kinetic 10513.95204 10496.62438 10515.52265     2.02095    -0.95095    -2.33996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.70319   -28.54990   -11.88719     1.54647    -7.08771     3.22199
  in kB     -12.57560   -20.28065    -8.44416     1.09855    -5.03481     2.28877
  external pressure =      -13.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.97 kB
  Total+kin.     7.085      -0.964       8.775      -0.067      -2.347       1.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.01999908 eV

  energy  without entropy=    -1434.04834358  energy(sigma->0) =    -1434.02944724
 
 d Force = 0.2433779E+00[ 0.106E+00, 0.380E+00]  d Energy = 0.2429448E+00 0.433E-03
 d Force =-0.7519375E+01[-0.956E+01,-0.547E+01]  d Ewald  =-0.7519556E+01 0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.019999  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.621312 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5308: real time    0.6244
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4630.64       4584.23

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5003: real time   15.8810


--------------------------------------- Iteration   3173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0983
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    3.7812: real time    3.7815
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    3.9719

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2345431E+00  (-0.5769348E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7225281 magnetization 

  free energy =  -0.143425451663E+04  energy without entropy=  -0.143427830586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0706
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6158: real time    3.6162
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7485: real time    3.7818

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8255598E-02  (-0.8883812E-02)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7229922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1883  1.8665  1.8665  1.9242  1.8229  1.4155  1.4155  1.1279  1.1279  0.7783
  0.7783  0.8748  0.8748  0.9398  0.9398  0.7126  0.7126  0.5777  0.5777  0.4827
  0.4827  0.5314  0.5314  0.4440  0.4440  0.3688  0.3688  0.2900  0.2900  0.4298
  0.4298  0.3457  0.3457  0.3505  0.3832  0.3832  0.4063  0.4063

  free energy =  -0.143426277223E+04  energy without entropy=  -0.143428675160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4907: real time    3.4912
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6309: real time    3.6552

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3758576E-03  (-0.5115486E-03)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7220096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2293  2.0305  1.8615  1.8615  1.5927  1.5927  1.2212  1.2212  1.1325  1.1325
  0.8088  0.8088  0.9569  0.8465  0.8465  0.7415  0.7415  0.5762  0.5762  0.5292
  0.5292  0.4667  0.4667  0.4493  0.4493  0.3691  0.3691  0.4483  0.4483  0.2917
  0.2917  0.3782  0.3782  0.3265  0.3265  0.3911  0.3911  0.4081  0.3660

  free energy =  -0.143426314809E+04  energy without entropy=  -0.143428696624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3173(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0628
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1801: real time    2.1804
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2476: real time    2.2711

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2978355E-04  (-0.5265841E-04)
 number of electron     896.0000188 magnetization 
 augmentation part      199.7220096 magnetization 

  free energy =  -0.143426317787E+04  energy without entropy=  -0.143428702380E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0638: real time    0.0638
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.57264-17191.59994-17070.82592  -217.10540  -711.73044    35.33036
  Hartree  2521.73897  2548.28035  2654.09216  -191.25670  -542.96087    39.77116
  E(xc)   -3992.14242 -3993.78980 -3990.54286     1.20989     0.45286     1.07896
  Local    2416.23600  2355.37055  2123.71123   406.25072  1248.67246   -70.47393
  n-local -2677.21899 -2677.21899 -2677.21899     0.00000     0.00000     0.00000
  augment  1409.33097  1409.33097  1409.33097     0.00000     0.00000     0.00000
  Kinetic 10512.89423 10495.29991 10514.67619     2.02259    -1.48200    -2.56961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.36536   -29.95842   -12.40869     1.12110    -7.04798     3.13695
  in kB     -13.04598   -21.28121    -8.81462     0.79638    -5.00659     2.22836
  external pressure =      -14.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      4.35 kB
  Total+kin.     6.790      -2.090       8.355      -0.302      -2.500       1.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26317787 eV

  energy  without entropy=    -1434.28702380  energy(sigma->0) =    -1434.27112652
 
 d Force = 0.2438172E+00[ 0.108E+00, 0.379E+00]  d Energy = 0.2431788E+00 0.638E-03
 d Force =-0.7741990E+01[-0.978E+01,-0.570E+01]  d Ewald  =-0.7742189E+01 0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1255


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.263178  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.864490 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5255: real time    0.6340
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36836.02 KBytes
  max/ min on nodes  :       4626.98       4585.78

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4794: real time   15.8912


--------------------------------------- Iteration   3174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1333
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8499: real time    3.8522
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9754: real time    4.0750

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2376209E+00  (-0.5578359E-02)
 number of electron     896.0000247 magnetization 
 augmentation part      199.7178990 magnetization 

  free energy =  -0.143450076896E+04  energy without entropy=  -0.143451686338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0913
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6381: real time    3.6385
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7748: real time    3.8230

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7965554E-02  (-0.8659978E-02)
 number of electron     896.0000247 magnetization 
 augmentation part      199.7105337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.0171  2.0171  1.9782  1.7145  1.7145  1.4835  1.4835  0.8866  0.8866  0.9628
  0.9421  0.9421  0.8399  0.8399  0.5782  0.5782  0.5882  0.5882  0.2461  0.3948
  0.3948  0.5452  0.5452  0.4212  0.4212  0.4963  0.4963  0.4310  0.4310  0.3008
  0.4032  0.4032  0.3493  0.3493  0.3473  0.3351

  free energy =  -0.143450873451E+04  energy without entropy=  -0.143452501230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4529: real time    3.4532
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6145

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3608590E-03  (-0.5070513E-03)
 number of electron     896.0000247 magnetization 
 augmentation part      199.7120002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  1.9857  1.9857  2.0092  1.7772  1.7137  1.4642  1.4642  1.1858  0.9123  0.9123
  0.7831  0.7831  0.9062  0.9062  0.6795  0.6795  0.6196  0.6196  0.5575  0.3958
  0.3958  0.5028  0.5028  0.4447  0.4447  0.4734  0.4734  0.2562  0.2826  0.3832
  0.3832  0.3986  0.3986  0.3634  0.3634  0.3178  0.3452

  free energy =  -0.143450909537E+04  energy without entropy=  -0.143452541812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3174(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0568: real time    0.0779
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1950: real time    2.1955
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2788: real time    2.3018

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3465739E-04  (-0.5613007E-04)
 number of electron     896.0000247 magnetization 
 augmentation part      199.7120002 magnetization 

  free energy =  -0.143450913003E+04  energy without entropy=  -0.143452548689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5552: real time    0.5558
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0654
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.37138-17190.58969-17066.12401  -216.47086  -716.13100    35.83930
  Hartree  2522.77598  2552.30403  2657.70183  -190.36558  -545.88822    41.16608
  E(xc)   -3991.90488 -3993.36460 -3990.16938     1.21414     0.37956     1.19121
  Local    2412.76117  2349.36988  2114.87570   404.28725  1256.67865   -72.46998
  n-local -2676.76663 -2676.76663 -2676.76663     0.00000     0.00000     0.00000
  augment  1409.34460  1409.34460  1409.34460     0.00000     0.00000     0.00000
  Kinetic 10511.70108 10494.05708 10513.73593     2.03919    -2.02845    -2.70711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.09155   -31.27682   -13.03344     0.70414    -6.98946     3.01950
  in kB     -13.56184   -22.21774    -9.25841     0.50019    -4.96502     2.14493
  external pressure =      -15.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.72 kB
  Total+kin.     6.433      -3.146       7.872      -0.547      -2.649       1.719


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.50913003 eV

  energy  without entropy=    -1434.52548689  energy(sigma->0) =    -1434.51458232
 
 d Force = 0.2464789E+00[ 0.112E+00, 0.381E+00]  d Energy = 0.2459522E+00 0.527E-03
 d Force =-0.7913171E+01[-0.995E+01,-0.588E+01]  d Ewald  =-0.7913388E+01 0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.509130  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.110443 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5358: real time    0.7425
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36838.83 KBytes
  max/ min on nodes  :       4626.70       4588.45

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5914: real time   16.1224


--------------------------------------- Iteration   3175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0816
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.8050: real time    3.8053
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.9344: real time    3.9781

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2419459E+00  (-0.5624400E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7013285 magnetization 

  free energy =  -0.143475104128E+04  energy without entropy=  -0.143475816412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0711
    SETDIJ:  cpu time    0.0258: real time    0.0268
     EDDAV:  cpu time    3.6164: real time    3.6167
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7567: real time    3.7842

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8481252E-02  (-0.9161436E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7004116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.0521  2.0521  1.8685  1.7744  1.5557  1.5557  1.4901  1.4901  0.8225  0.8225
  0.8824  0.8824  0.9626  0.8926  0.8926  0.5886  0.5886  0.7245  0.6024  0.6024
  0.5809  0.2392  0.3965  0.3965  0.2840  0.5217  0.4082  0.4082  0.4792  0.4604
  0.4604  0.3965  0.3965  0.4201  0.4201  0.3275  0.3490  0.3490  0.3539

  free energy =  -0.143475952253E+04  energy without entropy=  -0.143476691221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4276: real time    3.4294
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5574: real time    3.5907

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3952121E-03  (-0.5161278E-03)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7006883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.0942  2.0942  1.7570  1.7570  1.3931  1.3931  1.2616  0.9749  0.9749  0.8753
  0.8753  0.8661  0.6408  0.6408  0.7086  0.7086  0.6365  0.6365  0.3365  0.3365
  0.5273  0.5273  0.4328  0.4328  0.4581  0.4581  0.2922  0.2922  0.3358  0.3358
  0.3716  0.3716  0.4625  0.3829  0.4030

  free energy =  -0.143475991774E+04  energy without entropy=  -0.143476713669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3175(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0783
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2804: real time    2.2806
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3641: real time    2.3867

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4010850E-04  (-0.6071655E-04)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7006883 magnetization 

  free energy =  -0.143475995785E+04  energy without entropy=  -0.143476722260E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.16208-17188.93289-17061.95342  -215.72158  -719.08624    35.54733
  Hartree  2523.67661  2556.95447  2661.21257  -189.37325  -547.98502    41.83178
  E(xc)   -3991.66043 -3992.94533 -3989.79657     1.20846     0.30409     1.28322
  Local    2409.38237  2342.06148  2106.60186   402.10843  1262.42456   -73.07319
  n-local -2676.24844 -2676.24844 -2676.24844     0.00000     0.00000     0.00000
  augment  1409.35190  1409.35190  1409.35190     0.00000     0.00000     0.00000
  Kinetic 10510.37961 10492.84051 10512.68535     2.08746    -2.59756    -2.75009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.91194   -32.54980   -13.77822     0.30952    -6.94018     2.83905
  in kB     -14.14461   -23.12201    -9.78747     0.21987    -4.93001     2.01674
  external pressure =      -15.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.05 kB
  Total+kin.     5.991      -4.160       7.314      -0.792      -2.813       1.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.75995785 eV

  energy  without entropy=    -1434.76722260  energy(sigma->0) =    -1434.76237944
 
 d Force = 0.2513638E+00[ 0.119E+00, 0.384E+00]  d Energy = 0.2508278E+00 0.536E-03
 d Force =-0.8036721E+01[-0.101E+02,-0.601E+01]  d Ewald  =-0.8036935E+01 0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.759958  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.361270 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5336: real time    0.6401
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4627.97       4591.27

    ORTHCH:  cpu time    0.2595: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5742: real time   15.9021


--------------------------------------- Iteration   3176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0924
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7961: real time    3.7965
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9234: real time    3.9808

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2497300E+00  (-0.5610829E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6925470 magnetization 

  free energy =  -0.143500964771E+04  energy without entropy=  -0.143500833231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0929
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6420: real time    3.6423
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.8290

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7752172E-02  (-0.8400461E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6891552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1099  2.1099  1.7038  1.7038  1.4261  1.4261  1.2143  1.0374  1.0374  0.9700
  0.9700  0.6946  0.6946  0.8869  0.7136  0.7136  0.6624  0.6624  0.5574  0.5574
  0.3615  0.3615  0.5096  0.5096  0.5228  0.5228  0.4322  0.4322  0.3659  0.3659
  0.3802  0.3802  0.2904  0.2904  0.3584  0.3301  0.3301

  free energy =  -0.143501739988E+04  energy without entropy=  -0.143501643211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0798
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3290: real time    3.3293
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4621: real time    3.5030

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3483571E-03  (-0.4681606E-03)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6890908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1712  2.1712  1.6812  1.6812  1.3765  1.3765  1.3593  1.1231  1.1231  0.9624
  0.9624  0.7203  0.7203  0.8943  0.7446  0.7446  0.6546  0.6546  0.5650  0.5650
  0.5471  0.5471  0.4077  0.4077  0.3558  0.3558  0.4678  0.4678  0.4106  0.4106
  0.3575  0.3575  0.2990  0.2990  0.3545  0.3545  0.3580  0.3168

  free energy =  -0.143501774824E+04  energy without entropy=  -0.143501668625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3176(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0788
    SETDIJ:  cpu time    0.0261: real time    0.0298
     EDDAV:  cpu time    2.2278: real time    2.2281
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2969: real time    2.3387

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2853610E-04  (-0.4986304E-04)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6890908 magnetization 

  free energy =  -0.143501777677E+04  energy without entropy=  -0.143501672079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.87416-17186.65204-17058.40732  -214.72455  -720.57495    34.40961
  Hartree  2524.38383  2561.80632  2664.32250  -188.25426  -549.19663    41.92973
  E(xc)   -3991.40488 -3992.52937 -3989.42226     1.19190     0.23070     1.35290
  Local    2406.01805  2333.82426  2099.24305   399.56886  1265.87408   -72.41912
  n-local -2675.68957 -2675.68957 -2675.68957     0.00000     0.00000     0.00000
  augment  1409.35285  1409.35285  1409.35285     0.00000     0.00000     0.00000
  Kinetic 10509.00934 10491.67659 10511.55726     2.15650    -3.21041    -2.68114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.83601   -33.84244   -14.67496    -0.06156    -6.87719     2.59199
  in kB     -14.80103   -24.04026   -10.42448    -0.04373    -4.88527     1.84124
  external pressure =      -16.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.31 kB
  Total+kin.     5.456      -5.176       6.658      -1.039      -2.972       1.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.01777677 eV

  energy  without entropy=    -1435.01672079  energy(sigma->0) =    -1435.01742478
 
 d Force = 0.2582923E+00[ 0.127E+00, 0.389E+00]  d Energy = 0.2578189E+00 0.473E-03
 d Force =-0.8114339E+01[-0.101E+02,-0.609E+01]  d Ewald  =-0.8114571E+01 0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.017777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.619089 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5274: real time    0.6634
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4631.34       4590.56

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3990: real time   15.8205


--------------------------------------- Iteration   3177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0834
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.8078: real time    3.8082
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9372: real time    3.9807

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2575820E+00  (-0.5457596E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6799494 magnetization 

  free energy =  -0.143527533026E+04  energy without entropy=  -0.143526887479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0761
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6430: real time    3.6433
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7730: real time    3.8163

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8083346E-02  (-0.8710128E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6793344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1340  2.1340  1.7234  1.7234  1.3483  1.3483  1.2486  1.2486  0.8475  0.8475
  0.8527  0.7552  0.7552  0.6198  0.6198  0.7444  0.7444  0.6253  0.5384  0.5384
  0.5246  0.3659  0.3659  0.4461  0.4461  0.4686  0.2935  0.4155  0.4155  0.3524
  0.3524  0.3565  0.3565  0.3364  0.3691

  free energy =  -0.143528341361E+04  energy without entropy=  -0.143527693951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0816
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3895: real time    3.3899
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5199: real time    3.5626

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3525429E-03  (-0.4996933E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6785658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1019  2.1019  1.7945  1.7945  1.4214  1.4214  1.2483  1.2483  0.8569  0.8569
  0.8340  0.7773  0.7773  0.6441  0.6441  0.6949  0.6949  0.6600  0.5836  0.5836
  0.3848  0.3848  0.5240  0.5240  0.4239  0.4239  0.2804  0.4646  0.3561  0.3561
  0.3438  0.3537  0.3537  0.3891  0.3891  0.4122

  free energy =  -0.143528376615E+04  energy without entropy=  -0.143527736556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3177(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2649: real time    2.2652
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3290: real time    2.3691

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2244111E-04  (-0.5928943E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.6785658 magnetization 

  free energy =  -0.143528378859E+04  energy without entropy=  -0.143527736594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5529: real time    0.5532
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0631: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.44911-17183.76771-17055.56752  -213.34984  -720.59221    32.38935
  Hartree  2524.98284  2567.33139  2667.02022  -186.95436  -549.42993    41.16050
  E(xc)   -3991.13349 -3992.11100 -3989.03780     1.16593     0.15644     1.39688
  Local    2402.59743  2324.30190  2092.99988   396.53105  1266.88405   -70.13531
  n-local -2675.06569 -2675.06569 -2675.06569     0.00000     0.00000     0.00000
  augment  1409.37639  1409.37639  1409.37639     0.00000     0.00000     0.00000
  Kinetic 10507.60189 10490.51106 10510.35072     2.23562    -3.84701    -2.48455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.72122   -35.05514   -15.55529    -0.37160    -6.82866     2.32687
  in kB     -15.42985   -24.90171   -11.04982    -0.26397    -4.85079     1.65291
  external pressure =      -17.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      1.61 kB
  Total+kin.     4.924      -6.122       6.025      -1.260      -3.146       1.648


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28378859 eV

  energy  without entropy=    -1435.27736594  energy(sigma->0) =    -1435.28164771
 
 d Force = 0.2665034E+00[ 0.136E+00, 0.397E+00]  d Energy = 0.2660118E+00 0.492E-03
 d Force =-0.8148727E+01[-0.102E+02,-0.613E+01]  d Ewald  =-0.8148957E+01 0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1274


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.283789  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.885101 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5271: real time    0.6281
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4627.83       4589.02

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5126: real time   15.8931


--------------------------------------- Iteration   3178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0918
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7960: real time    3.7964
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0027: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9240: real time    3.9783

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2666238E+00  (-0.5682214E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6703840 magnetization 

  free energy =  -0.143555038999E+04  energy without entropy=  -0.143554316757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0787
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6136: real time    3.6139
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7571: real time    3.7879

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8143547E-02  (-0.8801221E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6659302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.1530  2.1530  1.8216  1.8216  1.4564  1.4029  1.2539  1.2539  1.0047  1.0047
  0.9268  0.7553  0.7553  0.7340  0.7340  0.6344  0.6344  0.6889  0.3937  0.3937
  0.5370  0.5370  0.4581  0.4581  0.5606  0.5606  0.2504  0.5249  0.3142  0.3299
  0.3299  0.3577  0.3577  0.4486  0.4067  0.4067  0.4167  0.4167

  free energy =  -0.143555853353E+04  energy without entropy=  -0.143555135076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0859
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.5057: real time    3.5060
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6370: real time    3.6879

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3785079E-03  (-0.4888576E-03)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6672028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1467  2.1467  1.8636  1.8636  1.4999  1.4999  1.2441  1.2441  1.2416  0.9867
  0.9867  0.7036  0.7036  0.7964  0.7964  0.6129  0.6129  0.7075  0.7075  0.5814
  0.5814  0.3794  0.3794  0.2683  0.4405  0.4405  0.5088  0.5029  0.5029  0.3396
  0.3396  0.4235  0.4235  0.3341  0.3341  0.3441  0.4474  0.4005  0.4005

  free energy =  -0.143555891204E+04  energy without entropy=  -0.143555173681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3178(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0819
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1973: real time    2.1975
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2617: real time    2.3074

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3395739E-04  (-0.5172213E-04)
 number of electron     895.9999901 magnetization 
 augmentation part      199.6672028 magnetization 

  free energy =  -0.143555894600E+04  energy without entropy=  -0.143555172762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1995: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.84053-17180.29837-17053.50364  -211.47479  -719.14899    29.46103
  Hartree  2525.86555  2573.31938  2669.01120  -185.33672  -548.73191    39.53857
  E(xc)   -3990.85480 -3991.70259 -3988.65227     1.13204     0.08024     1.41433
  Local    2398.62010  2313.72334  2088.23553   392.73319  1265.47421   -66.20277
  n-local -2674.37856 -2674.37856 -2674.37856     0.00000     0.00000     0.00000
  augment  1409.40325  1409.40325  1409.40325     0.00000     0.00000     0.00000
  Kinetic 10506.13366 10489.27301 10508.98410     2.30454    -4.50112    -2.18970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.68281   -36.29201   -16.53186    -0.64174    -6.82758     2.02145
  in kB     -16.11292   -25.78032   -11.74354    -0.45586    -4.85002     1.43595
  external pressure =      -17.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.86 kB
  Total+kin.     4.314      -7.069       5.333      -1.471      -3.355       1.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.55894600 eV

  energy  without entropy=    -1435.55172762  energy(sigma->0) =    -1435.55653987
 
 d Force = 0.2753380E+00[ 0.146E+00, 0.404E+00]  d Energy = 0.2751574E+00 0.181E-03
 d Force =-0.8141890E+01[-0.102E+02,-0.612E+01]  d Ewald  =-0.8142107E+01 0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1316


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.558946  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.160259 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5392: real time    0.6809
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36835.45 KBytes
  max/ min on nodes  :       4628.67       4586.77

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5387: real time   15.9701


--------------------------------------- Iteration   3179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0992
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8113: real time    3.8116
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9427: real time    4.0010

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2750526E+00  (-0.6011806E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6569382 magnetization 

  free energy =  -0.143583396460E+04  energy without entropy=  -0.143583071789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0831
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6392: real time    3.6395
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7821: real time    3.8168

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8582532E-02  (-0.9241014E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6534456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.1555  2.1555  1.8400  1.8400  1.5593  1.2742  1.2742  1.1235  0.9587  0.9587
  0.9760  0.7756  0.7756  0.7763  0.5867  0.5867  0.3888  0.3888  0.4598  0.4598
  0.2472  0.5929  0.2877  0.3646  0.3646  0.5079  0.5079  0.5235  0.3277  0.3507
  0.4623  0.4623  0.4139  0.4139  0.4223  0.4628

  free energy =  -0.143584254713E+04  energy without entropy=  -0.143583944354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0861
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4638: real time    3.4641
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6127: real time    3.6437

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3963808E-03  (-0.4915886E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6537382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1535  2.1535  1.8323  1.8323  1.6254  1.2162  1.2162  1.1388  1.0847  1.0847
  0.9628  0.8028  0.8028  0.6227  0.6227  0.7753  0.2234  0.4180  0.4180  0.4511
  0.4511  0.5376  0.5376  0.5910  0.3559  0.3559  0.5311  0.2978  0.4790  0.4790
  0.3572  0.3572  0.3548  0.4322  0.4322  0.4022  0.4022

  free energy =  -0.143584294351E+04  energy without entropy=  -0.143583982358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3179(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2673: real time    2.2676
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3307: real time    2.3680

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3431975E-04  (-0.5490167E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.6537382 magnetization 

  free energy =  -0.143584297783E+04  energy without entropy=  -0.143583989406E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.01518-17176.26139-17052.26865  -208.99011  -716.27101    25.61262
  Hartree  2526.75057  2579.68401  2670.51897  -183.34096  -547.41778    37.08234
  E(xc)   -3990.57053 -3991.30736 -3988.27827     1.08826     0.00003     1.40425
  Local    2394.29325  2302.21082  2084.70507   388.00895  1262.02260   -60.57895
  n-local -2673.57197 -2673.57197 -2673.57197     0.00000     0.00000     0.00000
  augment  1409.41564  1409.41564  1409.41564     0.00000     0.00000     0.00000
  Kinetic 10504.59422 10487.92424 10507.53471     2.35144    -5.16246    -1.76614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.73549   -37.53749   -17.57597    -0.88243    -6.82861     1.75412
  in kB     -16.86070   -26.66507   -12.48524    -0.62684    -4.85076     1.24605
  external pressure =      -18.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      0.07 kB
  Total+kin.     3.613      -8.004       4.601      -1.679      -3.567       1.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.84297783 eV

  energy  without entropy=    -1435.83989406  energy(sigma->0) =    -1435.84194991
 
 d Force = 0.2841267E+00[ 0.155E+00, 0.413E+00]  d Energy = 0.2840318E+00 0.949E-04
 d Force =-0.8097064E+01[-0.101E+02,-0.608E+01]  d Ewald  =-0.8097297E+01 0.233E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.842978  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.444290 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5291: real time    0.6418
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4624.59       4590.14

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6307: real time   16.0164


--------------------------------------- Iteration   3180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7905: real time    3.7909
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9183: real time    3.9487

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2825557E+00  (-0.6010072E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6435147 magnetization 

  free energy =  -0.143612549923E+04  energy without entropy=  -0.143613008064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6270: real time    3.6273
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    3.7912

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8494945E-02  (-0.9191202E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6401288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1481  2.1481  1.9004  1.9004  1.6986  1.2917  1.2917  1.1903  1.1903  1.1382
  0.9114  0.9114  0.8728  0.8728  0.6948  0.6948  0.5543  0.5543  0.2162  0.3699
  0.3699  0.4637  0.4637  0.5910  0.5910  0.5064  0.5064  0.4656  0.4656  0.3039
  0.3039  0.3191  0.3861  0.3861  0.4304  0.4304  0.3551  0.3770  0.3770

  free energy =  -0.143613399418E+04  energy without entropy=  -0.143613857573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0738
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4699: real time    3.4702
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5975: real time    3.6388

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3918510E-03  (-0.4873745E-03)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6402517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.1975  2.1975  1.9743  1.5994  1.5994  1.3437  1.3437  1.1285  1.1285  0.9723
  0.9723  0.8717  0.7141  0.7141  0.5981  0.5981  0.5156  0.5156  0.1901  0.5725
  0.5725  0.3935  0.3935  0.2605  0.4720  0.4720  0.3621  0.3621  0.3101  0.3187
  0.4097  0.4097  0.4228  0.4228  0.3914

  free energy =  -0.143613438603E+04  energy without entropy=  -0.143613894020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3180(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0786
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2120: real time    2.2122
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2853: real time    2.3180

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1615396E-04  (-0.5503632E-04)
 number of electron     895.9999842 magnetization 
 augmentation part      199.6402517 magnetization 

  free energy =  -0.143613440218E+04  energy without entropy=  -0.143613894686E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0408: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.95628-17171.67455-17051.89897  -205.80196  -711.99742    20.84560
  Hartree  2527.95109  2586.21854  2671.55970  -181.10560  -544.89058    33.83056
  E(xc)   -3990.28093 -3990.92528 -3987.90767     1.03075    -0.08493     1.37434
  Local    2389.30785  2289.98254  2082.45549   382.43340  1255.86852   -53.21893
  n-local -2672.67909 -2672.67909 -2672.67909     0.00000     0.00000     0.00000
  augment  1409.40938  1409.40938  1409.40938     0.00000     0.00000     0.00000
  Kinetic 10503.08182 10486.53526 10505.99937     2.38856    -5.79243    -1.28185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.79764   -38.76468   -18.69327    -1.05485    -6.89683     1.54971
  in kB     -17.61521   -27.53681   -13.27892    -0.74932    -4.89922     1.10085
  external pressure =      -19.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.73 kB
  Total+kin.     2.877      -8.907       3.826      -1.855      -3.827       1.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13440218 eV

  energy  without entropy=    -1436.13894686  energy(sigma->0) =    -1436.13591708
 
 d Force = 0.2916803E+00[ 0.163E+00, 0.420E+00]  d Energy = 0.2914244E+00 0.256E-03
 d Force =-0.8015466E+01[-0.100E+02,-0.600E+01]  d Ewald  =-0.8015707E+01 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1322


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.134402  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.735715 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5317: real time    0.6357
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4626.00       4590.56

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5118: real time   15.8562


--------------------------------------- Iteration   3181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1336
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7717: real time    3.7727
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8981: real time    3.9964

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2868860E+00  (-0.6799529E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.6288721 magnetization 

  free energy =  -0.143642127203E+04  energy without entropy=  -0.143643510697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0736
    SETDIJ:  cpu time    0.0251: real time    0.0262
     EDDAV:  cpu time    3.6042: real time    3.6045
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7509: real time    3.7734

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9080584E-02  (-0.9872620E-02)
 number of electron     895.9999797 magnetization 
 augmentation part      199.6278826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.2088  2.2088  1.9770  1.6444  1.6444  1.3494  1.2551  1.2551  1.1242  1.0346
  1.0346  0.7951  0.7951  0.7562  0.6302  0.6302  0.5660  0.5660  0.6647  0.6467
  0.2048  0.3845  0.3845  0.5024  0.5024  0.4361  0.4361  0.2630  0.4331  0.4331
  0.4087  0.4087  0.3323  0.3323  0.3729  0.3729  0.3818

  free energy =  -0.143643035262E+04  energy without entropy=  -0.143644439097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0715
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5240: real time    3.5243
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6616: real time    3.6899

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3837929E-03  (-0.5606839E-03)
 number of electron     895.9999797 magnetization 
 augmentation part      199.6287621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.2059  2.2059  2.0182  1.6921  1.6921  1.2566  1.2566  1.2864  1.2864  1.0354
  1.0354  0.8306  0.8306  0.7846  0.5991  0.5991  0.6322  0.6322  0.1923  0.3724
  0.3724  0.6077  0.6077  0.4584  0.4584  0.5588  0.2617  0.5075  0.3212  0.3212
  0.3790  0.3790  0.4474  0.4474  0.4111  0.4111  0.3919  0.3919

  free energy =  -0.143643073641E+04  energy without entropy=  -0.143644478041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3181(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.5671
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2121: real time    2.2123
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2754: real time    2.8069

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3190311E-05  (-0.5912906E-04)
 number of electron     895.9999797 magnetization 
 augmentation part      199.6287621 magnetization 

  free energy =  -0.143643073960E+04  energy without entropy=  -0.143644464921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0014
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.66013-17166.55918-17052.41240  -201.83774  -706.37719    15.17673
  Hartree  2529.36138  2593.08376  2671.88330  -178.45349  -541.60123    29.66955
  E(xc)   -3989.96167 -3990.54157 -3987.53037     0.96416    -0.17834     1.32474
  Local    2383.91358  2277.02508  2081.90601   375.78844  1247.50659   -44.04919
  n-local -2671.75668 -2671.75668 -2671.75668     0.00000     0.00000     0.00000
  augment  1409.45211  1409.45211  1409.45211     0.00000     0.00000     0.00000
  Kinetic 10501.58004 10485.12619 10504.43591     2.38034    -6.37046    -0.73606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.70285   -39.80178   -19.65359    -1.15829    -7.02063     1.38578
  in kB     -18.25823   -28.27352   -13.96109    -0.82280    -4.98716     0.98440
  external pressure =      -20.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.42 kB
  Total+kin.     2.224      -9.655       3.169      -1.997      -4.124       1.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.43073960 eV

  energy  without entropy=    -1436.44464921  energy(sigma->0) =    -1436.43537614
 
 d Force = 0.2967779E+00[ 0.167E+00, 0.426E+00]  d Energy = 0.2963374E+00 0.440E-03
 d Force =-0.7898037E+01[-0.992E+01,-0.588E+01]  d Ewald  =-0.7898308E+01 0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1657


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.430740  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.032052 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5451: real time    0.6353
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4624.73       4590.98

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5464: real time   16.4732


--------------------------------------- Iteration   3182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0984
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7826: real time    3.7829
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9134: real time    3.9718

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2877920E+00  (-0.7752870E-02)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6220430 magnetization 

  free energy =  -0.143671852841E+04  energy without entropy=  -0.143674123614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6163: real time    3.6166
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7459: real time    3.7850

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1040663E-01  (-0.1106361E-01)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6147202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.3367  1.9144  1.9144  1.9037  1.2571  1.2571  1.1752  1.1752  1.0843  1.0843
  0.8856  0.8856  0.9057  0.8300  0.6729  0.6729  0.6139  0.6139  0.4658  0.4658
  0.4362  0.4362  0.2300  0.2300  0.4662  0.4662  0.4390  0.4390  0.3543  0.3543
  0.3161  0.3287  0.3886  0.3886  0.3839

  free energy =  -0.143672893504E+04  energy without entropy=  -0.143675176931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0818
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5602: real time    3.5605
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6992: real time    3.7363

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4481910E-03  (-0.6294870E-03)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6164985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.1380  2.1380  1.9871  1.8410  1.2564  1.2564  1.2723  1.2723  1.0759  1.0759
  0.8860  0.8860  0.8960  0.8591  0.7211  0.7211  0.6336  0.6336  0.2062  0.4671
  0.4671  0.4379  0.4379  0.2428  0.4458  0.4458  0.4747  0.4747  0.4380  0.4380
  0.3457  0.3457  0.3801  0.3801  0.3178  0.3378

  free energy =  -0.143672938323E+04  energy without entropy=  -0.143675224312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3182(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0724
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3483: real time    2.3486
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4228: real time    2.4489

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2584222E-04  (-0.7782697E-04)
 number of electron     895.9999789 magnetization 
 augmentation part      199.6164985 magnetization 

  free energy =  -0.143672940907E+04  energy without entropy=  -0.143675211815E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.13799-17160.93841-17053.81089  -197.04757  -699.47053     8.63624
  Hartree  2530.83661  2600.25365  2671.69748  -175.15423  -537.45188    24.62520
  E(xc)   -3989.63093 -3990.17564 -3987.15994     0.88504    -0.28144     1.26334
  Local    2378.13709  2263.27698  2082.70719   367.74515  1236.89366   -33.04216
  n-local -2670.78146 -2670.78146 -2670.78146     0.00000     0.00000     0.00000
  augment  1409.49799  1409.49799  1409.49799     0.00000     0.00000     0.00000
  Kinetic 10500.10172 10483.71942 10502.83218     2.34208    -6.85892    -0.19830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.60843   -40.77893   -20.64891    -1.22953    -7.16910     1.28432
  in kB     -18.90152   -28.96765   -14.66812    -0.87341    -5.09263     0.91233
  external pressure =      -20.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.10 kB
  Total+kin.     1.542     -10.338       2.492      -2.128      -4.436       1.693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.72940907 eV

  energy  without entropy=    -1436.75211815  energy(sigma->0) =    -1436.73697877
 
 d Force = 0.2988538E+00[ 0.169E+00, 0.429E+00]  d Energy = 0.2986695E+00 0.184E-03
 d Force =-0.7743778E+01[-0.976E+01,-0.572E+01]  d Ewald  =-0.7744103E+01 0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1217


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.729409  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.330722 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5384: real time    0.6180
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4624.17       4589.72

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7291: real time   16.0862


--------------------------------------- Iteration   3183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.1074
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.8321: real time    3.8325
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9700: real time    4.0296

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2883427E+00  (-0.7388702E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.6056745 magnetization 

  free energy =  -0.143701772594E+04  energy without entropy=  -0.143704677827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0825
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6143: real time    3.6147
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7555: real time    3.7917

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9391580E-02  (-0.1010334E-01)
 number of electron     895.9999881 magnetization 
 augmentation part      199.6032883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.3368  1.9350  1.9350  1.9440  1.5061  1.2335  1.2335  1.2284  1.1031  1.1031
  1.0001  1.0001  0.9097  0.9097  0.7640  0.7640  0.5369  0.5369  0.6033  0.6033
  0.5884  0.4069  0.4069  0.2263  0.5304  0.4548  0.4548  0.2708  0.3069  0.3069
  0.4373  0.4373  0.3690  0.3690  0.3898  0.3898  0.3715  0.3715

  free energy =  -0.143702711752E+04  energy without entropy=  -0.143705609111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0890
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5200: real time    3.5203
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6657: real time    3.7045

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4151218E-03  (-0.5950814E-03)
 number of electron     895.9999881 magnetization 
 augmentation part      199.6034654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.3201  2.1738  1.8576  1.8576  1.4316  1.4316  1.4638  1.2480  1.1588  1.1588
  1.0733  1.0733  0.9102  0.9102  0.7208  0.7208  0.5687  0.5687  0.6593  0.6593
  0.5450  0.5450  0.3771  0.3771  0.2310  0.2467  0.4509  0.4509  0.3806  0.3806
  0.4356  0.4356  0.4130  0.4130  0.3347  0.3347  0.3645  0.3645  0.3841

  free energy =  -0.143702753264E+04  energy without entropy=  -0.143705654854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3183(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0956
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4100: real time    2.4102
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4743: real time    2.5340

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1005544E-04  (-0.8951084E-04)
 number of electron     895.9999881 magnetization 
 augmentation part      199.6034654 magnetization 

  free energy =  -0.143702754270E+04  energy without entropy=  -0.143705651657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.41492-17154.84175-17056.07822  -191.40438  -691.34515     1.26654
  Hartree  2532.75746  2607.65553  2670.88313  -171.62349  -532.61117    18.72097
  E(xc)   -3989.30836 -3989.83977 -3986.81197     0.80108    -0.39146     1.18988
  Local    2371.68510  2248.92343  2085.01872   358.78537  1224.27717   -20.23615
  n-local -2669.76862 -2669.76862 -2669.76862     0.00000     0.00000     0.00000
  augment  1409.53122  1409.53122  1409.53122     0.00000     0.00000     0.00000
  Kinetic 10498.61501 10482.30319 10501.15047     2.25951    -7.22275     0.29102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.53458   -41.66826   -21.70675    -1.18191    -7.29336     1.23226
  in kB     -19.55941   -29.59939   -15.41957    -0.83958    -5.18090     0.87535
  external pressure =      -21.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.78 kB
  Total+kin.     0.817     -10.937       1.775      -2.183      -4.728       1.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02754270 eV

  energy  without entropy=    -1437.05651657  energy(sigma->0) =    -1437.03720066
 
 d Force = 0.2980594E+00[ 0.167E+00, 0.429E+00]  d Energy = 0.2981336E+00-0.742E-04
 d Force =-0.7551698E+01[-0.957E+01,-0.553E+01]  d Ewald  =-0.7552071E+01 0.373E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.027543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.628855 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5291: real time    0.6025
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4622.20       4591.41

    ORTHCH:  cpu time    0.2600: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.8120: real time   16.2085


--------------------------------------- Iteration   3184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0692
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.8185: real time    3.8191
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9496: real time    3.9825

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2842983E+00  (-0.6593009E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5933517 magnetization 

  free energy =  -0.143731183092E+04  energy without entropy=  -0.143734391904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0842
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6251: real time    3.6254
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7529: real time    3.8002

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9495236E-02  (-0.1021245E-01)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5906664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.3524  2.1999  1.8991  1.5816  1.5816  1.6055  1.4439  1.3673  1.2510  0.9546
  0.8353  0.8353  0.5740  0.5740  0.5646  0.5646  0.5972  0.5972  0.6418  0.6418
  0.4133  0.4133  0.6029  0.2362  0.3052  0.3052  0.3812  0.3812  0.4642  0.4642
  0.3565  0.3565  0.3755  0.4214  0.4315  0.4315

  free energy =  -0.143732132615E+04  energy without entropy=  -0.143735365600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0864
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4368: real time    3.4371
       DOS:  cpu time    0.0018: real time    0.0034
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5909: real time    3.6199

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3733974E-03  (-0.5748622E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5890271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.3542  2.1766  2.0137  1.5795  1.5795  1.6518  1.4144  1.4144  1.3572  0.9179
  0.9179  0.9225  0.5926  0.5926  0.5219  0.5219  0.6621  0.6621  0.6100  0.6100
  0.4381  0.4381  0.2436  0.3930  0.3930  0.3196  0.3196  0.4713  0.4713  0.5001
  0.5001  0.3395  0.3395  0.3460  0.3722  0.4107  0.4107

  free energy =  -0.143732169955E+04  energy without entropy=  -0.143735386756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3184(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0928
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3192: real time    2.3194
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4050: real time    2.4404

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.9211617E-05  (-0.6738990E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.5890271 magnetization 

  free energy =  -0.143732170876E+04  energy without entropy=  -0.143735397617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0401: real time    0.0428
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.52730-17148.30450-17059.18292  -184.90543  -682.07722    -6.88137
  Hartree  2534.67271  2614.98110  2669.30228  -167.54829  -526.70345    11.97880
  E(xc)   -3988.99131 -3989.53583 -3986.48696     0.71036    -0.50629     1.10568
  Local    2364.91455  2234.22503  2088.90085   348.54923  1209.35079    -5.64839
  n-local -2668.77203 -2668.77203 -2668.77203     0.00000     0.00000     0.00000
  augment  1409.51864  1409.51864  1409.51864     0.00000     0.00000     0.00000
  Kinetic 10497.20266 10480.96454 10499.48708     2.17349    -7.45586     0.70250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.61355   -42.55453   -22.86454    -1.02064    -7.39202     1.25723
  in kB     -20.32587   -30.22896   -16.24201    -0.72502    -5.25098     0.89308
  external pressure =      -22.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.52 kB
  Total+kin.    -0.045     -11.512       0.992      -2.160      -4.997       1.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.32170876 eV

  energy  without entropy=    -1437.35397617  energy(sigma->0) =    -1437.33246456
 
 d Force = 0.2941658E+00[ 0.162E+00, 0.426E+00]  d Energy = 0.2941661E+00-0.287E-06
 d Force =-0.7319989E+01[-0.934E+01,-0.530E+01]  d Ewald  =-0.7320405E+01 0.417E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1283


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.321709  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.923021 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5240: real time    0.6001
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4617.00       4594.50

    ORTHCH:  cpu time    0.2530: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6421: real time   16.0141


--------------------------------------- Iteration   3185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0672
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.7131: real time    3.7135
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8434: real time    3.8733

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2766710E+00  (-0.6396524E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.5785803 magnetization 

  free energy =  -0.143759837058E+04  energy without entropy=  -0.143763067673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0892
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5666: real time    3.5670
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7140: real time    3.7524

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9696158E-02  (-0.1046235E-01)
 number of electron     896.0000016 magnetization 
 augmentation part      199.5776147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.3511  2.1585  2.1585  1.7604  1.5471  1.5471  1.4745  1.4522  1.4522  1.0118
  1.0118  0.8469  0.7692  0.7692  0.5456  0.5456  0.6447  0.6447  0.5631  0.5631
  0.4926  0.4926  0.2291  0.4102  0.4102  0.5669  0.3182  0.3182  0.4629  0.4629
  0.3269  0.3671  0.3671  0.3923  0.3923  0.3628  0.3929  0.4421  0.4421

  free energy =  -0.143760806673E+04  energy without entropy=  -0.143764055340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4336: real time    3.4341
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5748: real time    3.6026

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3714328E-03  (-0.6171834E-03)
 number of electron     896.0000016 magnetization 
 augmentation part      199.5776116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.2785  2.1078  2.1078  1.8292  1.6151  1.6151  1.5370  1.1605  1.1605  1.1989
  0.7530  0.7530  0.5745  0.5745  0.6761  0.6761  0.2304  0.5182  0.5182  0.3946
  0.3946  0.4147  0.4147  0.5257  0.5257  0.5373  0.3203  0.3203  0.3535  0.3535
  0.3622  0.4560  0.4031  0.4031  0.4118

  free energy =  -0.143760843817E+04  energy without entropy=  -0.143764099521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3185(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0759
    SETDIJ:  cpu time    0.0277: real time    0.0277
     EDDAV:  cpu time    2.2814: real time    2.2879
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3628: real time    2.3941

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2642186E-04  (-0.6615708E-04)
 number of electron     896.0000016 magnetization 
 augmentation part      199.5776116 magnetization 

  free energy =  -0.143760846459E+04  energy without entropy=  -0.143764097295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0015
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.52088-17141.36973-17063.07870  -177.57268  -671.74671   -15.75123
  Hartree  2537.42202  2622.62581  2666.78217  -163.00344  -520.21976     4.53435
  E(xc)   -3988.66715 -3989.25417 -3986.17763     0.61426    -0.62713     1.02009
  Local    2357.31750  2218.98197  2094.68060   337.10372  1192.68777    10.49493
  n-local -2667.78617 -2667.78617 -2667.78617     0.00000     0.00000     0.00000
  augment  1409.51384  1409.51384  1409.51384     0.00000     0.00000     0.00000
  Kinetic 10495.79867 10479.73739 10497.77125     2.07555    -7.53341     0.99366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.55366   -43.18254   -23.92611    -0.78259    -7.43923     1.29180
  in kB     -20.99368   -30.67507   -16.99611    -0.55592    -5.28452     0.91764
  external pressure =      -22.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -4.15 kB
  Total+kin.    -0.835     -11.882       0.280      -2.082      -5.224       2.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.60846459 eV

  energy  without entropy=    -1437.64097295  energy(sigma->0) =    -1437.61930071
 
 d Force = 0.2870138E+00[ 0.154E+00, 0.420E+00]  d Energy = 0.2867558E+00 0.258E-03
 d Force =-0.7044718E+01[-0.907E+01,-0.502E+01]  d Ewald  =-0.7045209E+01 0.491E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1255


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.608465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.209777 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5271: real time    0.6520
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4617.00       4594.22

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4459: real time   15.8209


--------------------------------------- Iteration   3186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0876
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8023: real time    3.8043
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9339: real time    3.9866

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2657034E+00  (-0.7553194E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.5689985 magnetization 

  free energy =  -0.143787414158E+04  energy without entropy=  -0.143790464509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0749
    SETDIJ:  cpu time    0.0244: real time    0.0258
     EDDAV:  cpu time    3.5753: real time    3.5770
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7176: real time    3.7492

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1057541E-01  (-0.1119182E-01)
 number of electron     895.9999983 magnetization 
 augmentation part      199.5653513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.2646  2.0951  2.0951  1.8631  1.6198  1.6198  1.5601  1.2163  1.2163  1.2250
  0.7638  0.7638  0.6439  0.6439  0.6897  0.6897  0.6853  0.5160  0.5160  0.5298
  0.5298  0.4028  0.4028  0.5382  0.5382  0.2745  0.4359  0.4359  0.3206  0.3206
  0.3549  0.3549  0.3737  0.3737  0.3698  0.4547  0.4175

  free energy =  -0.143788471700E+04  energy without entropy=  -0.143791510365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0578: real time    0.0827
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4004: real time    3.4008
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5552: real time    3.5807

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4279611E-03  (-0.6116528E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.5650781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2724  2.1010  2.1010  1.8617  1.6062  1.6062  1.5501  1.2505  1.2505  1.2340
  0.7866  0.7866  0.5493  0.5493  0.6688  0.6688  0.6934  0.6934  0.7121  0.3741
  0.3741  0.5159  0.5159  0.5435  0.5435  0.2988  0.2988  0.2751  0.4142  0.4142
  0.3258  0.3258  0.4612  0.3725  0.3725  0.4142  0.4142  0.3837

  free energy =  -0.143788514496E+04  energy without entropy=  -0.143791562135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3186(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0777
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2724: real time    2.2726
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3490: real time    2.3788

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3384324E-04  (-0.6767888E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.5650781 magnetization 

  free energy =  -0.143788517880E+04  energy without entropy=  -0.143791573071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.44688-17134.08810-17067.71252  -169.44801  -660.43684   -25.28277
  Hartree  2540.25846  2630.26093  2663.76543  -157.92151  -513.28234    -3.71999
  E(xc)   -3988.34133 -3988.99385 -3985.88460     0.51367    -0.74948     0.92913
  Local    2349.54575  2203.47192  2101.70445   324.39233  1174.56134    28.27600
  n-local -2666.80910 -2666.80910 -2666.80910     0.00000     0.00000     0.00000
  augment  1409.50766  1409.50766  1409.50766     0.00000     0.00000     0.00000
  Kinetic 10494.45251 10478.65689 10496.04249     1.98776    -7.47082     1.15351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.46440   -43.62511   -25.01765    -0.47576    -7.37814     1.35588
  in kB     -21.64063   -30.98946   -17.77149    -0.33796    -5.24113     0.96316
  external pressure =      -23.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -4.73 kB
  Total+kin.    -1.630     -12.101      -0.449      -1.949      -5.368       2.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.88517880 eV

  energy  without entropy=    -1437.91573071  energy(sigma->0) =    -1437.89536277
 
 d Force = 0.2768233E+00[ 0.142E+00, 0.411E+00]  d Energy = 0.2767142E+00 0.109E-03
 d Force =-0.6721467E+01[-0.874E+01,-0.470E+01]  d Ewald  =-0.6722013E+01 0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1211


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0075

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.885179  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.486491 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5276: real time    0.6389
    FEWALD:  cpu time    0.0078: real time    0.0086

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4615.45       4592.81

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5038: real time   15.8614


--------------------------------------- Iteration   3187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1147
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7634: real time    3.7637
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8900: real time    3.9686

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2540334E+00  (-0.7373944E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5554302 magnetization 

  free energy =  -0.143813917831E+04  energy without entropy=  -0.143816648820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0674
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6317: real time    3.6322
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.7940

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1033106E-01  (-0.1097342E-01)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5557854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.2783  2.0809  2.0809  1.7580  1.4665  1.4274  1.4274  1.2506  1.2506  1.0651
  0.9015  0.9015  0.5995  0.5995  0.8322  0.6095  0.6095  0.5569  0.5569  0.4931
  0.4931  0.2654  0.4199  0.4199  0.3906  0.3906  0.3173  0.3173  0.3674  0.3674
  0.4251  0.4251  0.3572  0.4367  0.4048

  free energy =  -0.143814950936E+04  energy without entropy=  -0.143817675470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0865
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3822: real time    3.3825
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5120: real time    3.5648

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4149112E-03  (-0.5982700E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5541811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8219
  2.2782  2.0728  2.0728  1.7279  1.7279  1.3474  1.3474  1.3314  1.3314  1.1052
  1.0121  1.0121  0.5934  0.5934  0.7412  0.6554  0.6554  0.5321  0.5321  0.5869
  0.5869  0.4565  0.4565  0.3780  0.3780  0.3628  0.3628  0.3098  0.3098  0.4580
  0.3236  0.3652  0.3652  0.3812  0.4055  0.4334

  free energy =  -0.143814992427E+04  energy without entropy=  -0.143817718628E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3187(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0796
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.4212: real time    2.4214
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5020: real time    2.5272

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5462430E-04  (-0.7942476E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5541811 magnetization 

  free energy =  -0.143814997890E+04  energy without entropy=  -0.143817720978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.36088-17126.51969-17073.02070  -160.59533  -648.23345   -35.41662
  Hartree  2543.10693  2638.09513  2660.32409  -152.29640  -505.59502   -12.67369
  E(xc)   -3988.01439 -3988.75326 -3985.61019     0.41454    -0.87174     0.83471
  Local    2341.81529  2187.59254  2109.91347   310.48376  1154.73326    47.52497
  n-local -2665.83013 -2665.83013 -2665.83013     0.00000     0.00000     0.00000
  augment  1409.51611  1409.51611  1409.51611     0.00000     0.00000     0.00000
  Kinetic 10493.10541 10477.72740 10494.26989     1.91762    -7.26361     1.17574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.29314   -43.80339   -26.06894    -0.07582    -7.23057     1.44512
  in kB     -22.22934   -31.11610   -18.51828    -0.05386    -5.13630     1.02655
  external pressure =      -23.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -5.22 kB
  Total+kin.    -2.389     -12.115      -1.147      -1.739      -5.444       2.466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.14997890 eV

  energy  without entropy=    -1438.17720978  energy(sigma->0) =    -1438.15905586
 
 d Force = 0.2647297E+00[ 0.130E+00, 0.400E+00]  d Energy = 0.2648001E+00-0.704E-04
 d Force =-0.6345610E+01[-0.837E+01,-0.432E+01]  d Ewald  =-0.6346221E+01 0.611E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.149979  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.751291 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5450: real time    0.6924
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4621.08       4593.38

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6516: real time   16.0759


--------------------------------------- Iteration   3188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0924
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7903: real time    3.7906
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.9184: real time    3.9740

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2411291E+00  (-0.7065954E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.5472419 magnetization 

  free energy =  -0.143839105336E+04  energy without entropy=  -0.143841481873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0743
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5520: real time    3.5525
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6931: real time    3.7216

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1016029E-01  (-0.1090119E-01)
 number of electron     895.9999911 magnetization 
 augmentation part      199.5435571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  2.3220  2.0428  1.9886  1.9886  1.6575  1.3929  1.3929  1.4412  1.2350  1.2350
  1.0724  1.0724  0.5846  0.5846  0.7963  0.7213  0.7213  0.6136  0.6136  0.5407
  0.5407  0.5939  0.4746  0.4746  0.3782  0.3782  0.3426  0.3426  0.3221  0.3221
  0.3103  0.4226  0.4226  0.4299  0.4299  0.3847  0.3847  0.3934

  free energy =  -0.143840121365E+04  energy without entropy=  -0.143842493333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0720
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5486: real time    3.5489
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6785: real time    3.7153

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4551962E-03  (-0.6189336E-03)
 number of electron     895.9999911 magnetization 
 augmentation part      199.5446922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8191
  2.3227  2.0656  1.9168  1.9168  1.6515  1.6515  1.4030  1.4030  1.2000  1.2000
  1.1200  1.1200  0.7603  0.7603  0.7895  0.6465  0.6465  0.4965  0.4965  0.6103
  0.6103  0.5200  0.5200  0.4543  0.4543  0.3567  0.3567  0.3020  0.3020  0.3084
  0.3512  0.3512  0.4284  0.4284  0.3645  0.3645  0.4556  0.3998  0.4380

  free energy =  -0.143840166884E+04  energy without entropy=  -0.143842547496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3188(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0852
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2763: real time    2.2765
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3409: real time    2.3902

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3032832E-04  (-0.6593722E-04)
 number of electron     895.9999911 magnetization 
 augmentation part      199.5446922 magnetization 

  free energy =  -0.143840169917E+04  energy without entropy=  -0.143842550047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.32027-17118.73504-17078.93426  -151.09566  -635.22230   -46.09788
  Hartree  2546.16506  2645.44935  2656.05489  -146.39430  -497.49966   -22.41651
  E(xc)   -3987.69169 -3988.53793 -3985.36497     0.31283    -0.98542     0.73836
  Local    2333.92560  2171.97978  2119.58784   295.70251  1133.70045    68.26840
  n-local -2664.88671 -2664.88671 -2664.88671     0.00000     0.00000     0.00000
  augment  1409.50471  1409.50471  1409.50471     0.00000     0.00000     0.00000
  Kinetic 10491.77561 10476.97445 10492.52092     1.89032    -6.95802     1.07828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.15916   -43.88288   -27.14906     0.41569    -6.96496     1.57065
  in kB     -22.84452   -31.17257   -19.28555     0.29529    -4.94762     1.11572
  external pressure =      -24.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.70 kB
  Total+kin.    -3.196     -12.041      -1.861      -1.449      -5.429       2.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.40169917 eV

  energy  without entropy=    -1438.42550047  energy(sigma->0) =    -1438.40963294
 
 d Force = 0.2518543E+00[ 0.117E+00, 0.387E+00]  d Energy = 0.2517203E+00 0.134E-03
 d Force =-0.5911024E+01[-0.793E+01,-0.389E+01]  d Ewald  =-0.5911685E+01 0.661E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1512


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.401699  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.003012 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5367: real time    0.6367
    FEWALD:  cpu time    0.0078: real time    0.0092

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4619.25       4589.86

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6008: real time   16.0129


--------------------------------------- Iteration   3189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0991
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.7669: real time    3.7673
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8997: real time    3.9589

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2271183E+00  (-0.8830965E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.5360350 magnetization 

  free energy =  -0.143862878718E+04  energy without entropy=  -0.143864954461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0856
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5814: real time    3.6015
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7121: real time    3.7814

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1153853E-01  (-0.1223518E-01)
 number of electron     895.9999812 magnetization 
 augmentation part      199.5322640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.2899  2.0395  1.7860  1.7860  1.7605  1.7605  1.2989  1.2310  1.2310  0.9590
  0.9590  0.9358  0.7528  0.7528  0.7823  0.6306  0.6306  0.5091  0.5091  0.4491
  0.4491  0.4449  0.4449  0.4811  0.4811  0.2975  0.2975  0.4049  0.4049  0.3797
  0.3797  0.2840  0.4087  0.3356  0.3356  0.3751

  free energy =  -0.143864032571E+04  energy without entropy=  -0.143866124119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0747
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5223: real time    3.5226
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6633: real time    3.6916

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4932644E-03  (-0.6778991E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.5333498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8109
  2.3143  2.0374  1.7920  1.7920  1.7401  1.7401  1.3016  1.2553  1.2553  1.0572
  1.0572  0.9641  0.8185  0.8185  0.6319  0.6319  0.7389  0.4653  0.4653  0.4847
  0.4847  0.2795  0.2795  0.4951  0.4951  0.4688  0.4688  0.3731  0.3731  0.2797
  0.4056  0.4056  0.4161  0.3797  0.3460  0.3460  0.3448

  free energy =  -0.143864081897E+04  energy without entropy=  -0.143866167091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3189(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0726
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3511: real time    2.3513
       DOS:  cpu time    0.0019: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    2.4138: real time    2.4539

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4603212E-04  (-0.7369748E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.5333498 magnetization 

  free energy =  -0.143864086500E+04  energy without entropy=  -0.143866175654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.37913-17110.81210-17085.38321  -141.04724  -621.48891   -57.27914
  Hartree  2549.11991  2653.19826  2651.45673  -140.30964  -489.00998   -32.39667
  E(xc)   -3987.38147 -3988.35536 -3985.16349     0.21297    -1.08793     0.64168
  Local    2326.23341  2155.81657  2130.12256   280.23069  1111.59012    89.86722
  n-local -2663.93235 -2663.93235 -2663.93235     0.00000     0.00000     0.00000
  augment  1409.44702  1409.44702  1409.44702     0.00000     0.00000     0.00000
  Kinetic 10490.37183 10476.33258 10490.76950     1.88335    -6.57634     0.87915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.15225   -43.93685   -28.31471     0.97013    -6.57304     1.71224
  in kB     -23.54998   -31.21090   -20.11359     0.68914    -4.66922     1.21630
  external pressure =      -24.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.23 kB
  Total+kin.    -4.113     -11.937      -2.630      -1.096      -5.317       2.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.64086500 eV

  energy  without entropy=    -1438.66175654  energy(sigma->0) =    -1438.64782885
 
 d Force = 0.2393830E+00[ 0.105E+00, 0.374E+00]  d Energy = 0.2391658E+00 0.217E-03
 d Force =-0.5414571E+01[-0.744E+01,-0.339E+01]  d Ewald  =-0.5415256E+01 0.685E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1190


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.640865  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.242178 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5394: real time    0.6595
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4618.12       4588.31

    ORTHCH:  cpu time    0.2522: real time    0.2523
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6454: real time   16.0761


--------------------------------------- Iteration   3190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0854
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.7664: real time    3.7672
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8999: real time    3.9449

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2149254E+00  (-0.9425114E-02)
 number of electron     895.9999747 magnetization 
 augmentation part      199.5249857 magnetization 

  free energy =  -0.143885574433E+04  energy without entropy=  -0.143887494981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0721
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5584: real time    3.5586
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6912: real time    3.7274

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1215060E-01  (-0.1297223E-01)
 number of electron     895.9999747 magnetization 
 augmentation part      199.5226547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  2.3186  2.0374  1.8419  1.7635  1.7635  1.6884  1.3763  1.3763  1.2946  1.1603
  1.1603  0.9469  0.9469  0.8160  0.8160  0.6604  0.6604  0.4867  0.4867  0.4593
  0.4593  0.5394  0.5394  0.4756  0.4756  0.4481  0.4481  0.3035  0.3035  0.2914
  0.3035  0.3932  0.3932  0.4476  0.4173  0.4173  0.3470  0.3470  0.3870

  free energy =  -0.143886789494E+04  energy without entropy=  -0.143888692057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0614: real time    0.0837
    SETDIJ:  cpu time    0.0244: real time    0.0250
     EDDAV:  cpu time    3.4295: real time    3.4303
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5866: real time    3.6109

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5458506E-03  (-0.7183545E-03)
 number of electron     895.9999747 magnetization 
 augmentation part      199.5232238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.2603  2.1340  1.8342  1.6932  1.6932  1.7266  1.2798  1.2472  1.2472  1.1706
  1.1706  0.7660  0.7660  0.6599  0.6599  0.5926  0.5926  0.4764  0.4764  0.4921
  0.4921  0.4997  0.2617  0.3831  0.3831  0.4130  0.4130  0.3267  0.3267  0.3108
  0.4156  0.3568  0.3568  0.3983  0.3669

  free energy =  -0.143886844079E+04  energy without entropy=  -0.143888752944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3190(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0869
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    2.4496: real time    2.4498
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5171: real time    2.5653

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1642213E-04  (-0.8793306E-04)
 number of electron     895.9999747 magnetization 
 augmentation part      199.5232238 magnetization 

  free energy =  -0.143886845721E+04  energy without entropy=  -0.143888745649E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.58568-17102.83334-17092.29770  -130.56571  -607.11545   -68.92104
  Hartree  2552.42812  2660.47374  2645.94483  -133.69139  -480.06883   -43.23665
  E(xc)   -3987.06438 -3988.18634 -3984.98700     0.11609    -1.18085     0.54562
  Local    2318.39134  2140.08973  2142.10632   263.76548  1088.40983   112.89036
  n-local -2662.97008 -2662.97008 -2662.97008     0.00000     0.00000     0.00000
  augment  1409.39633  1409.39633  1409.39633     0.00000     0.00000     0.00000
  Kinetic 10488.89101 10475.84640 10489.05226     1.91834    -6.14193     0.62148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.14481   -43.81502   -29.38652     1.54282    -6.09723     1.89978
  in kB     -24.25505   -31.12436   -20.87496     1.09596    -4.33121     1.34952
  external pressure =      -25.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.69 kB
  Total+kin.    -5.045     -11.697      -3.326      -0.709      -5.138       3.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.86845721 eV

  energy  without entropy=    -1438.88745649  energy(sigma->0) =    -1438.87479030
 
 d Force = 0.2281037E+00[ 0.937E-01, 0.363E+00]  d Energy = 0.2275922E+00 0.511E-03
 d Force =-0.4856510E+01[-0.688E+01,-0.284E+01]  d Ewald  =-0.4857220E+01 0.710E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1426


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.868457  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.469770 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5475: real time    0.6649
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4620.80       4589.16

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6743: real time   16.0988


--------------------------------------- Iteration   3191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0730
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7999: real time    3.8002
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9322: real time    3.9638

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2074834E+00  (-0.6754592E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.5155626 magnetization 

  free energy =  -0.143907592423E+04  energy without entropy=  -0.143909389141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0749
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5703: real time    3.5706
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7011: real time    3.7408

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9820640E-02  (-0.1051296E-01)
 number of electron     895.9999762 magnetization 
 augmentation part      199.5130053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.2486  2.0893  1.8006  1.8006  1.6870  1.6870  1.3286  1.2219  1.2219  1.2008
  1.2008  0.8665  0.8665  0.8860  0.8077  0.6662  0.6662  0.4541  0.4541  0.5561
  0.4872  0.4872  0.2427  0.3954  0.3954  0.4057  0.4057  0.4552  0.2800  0.3400
  0.3400  0.3151  0.4128  0.4128  0.3711  0.3711  0.3637

  free energy =  -0.143908574487E+04  energy without entropy=  -0.143910386310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0744
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4591: real time    3.4594
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6010: real time    3.6307

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4512481E-03  (-0.5811469E-03)
 number of electron     895.9999762 magnetization 
 augmentation part      199.5146895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.2396  2.0812  1.7648  1.7648  1.7403  1.7403  1.2925  1.2925  1.2974  1.2321
  1.2321  0.8588  0.8588  0.9632  0.8038  0.6810  0.6209  0.6209  0.4847  0.4847
  0.2047  0.4847  0.4847  0.4770  0.4770  0.3890  0.3890  0.3375  0.3375  0.3996
  0.3996  0.3131  0.3131  0.4460  0.4185  0.4185  0.3612  0.3612

  free energy =  -0.143908619612E+04  energy without entropy=  -0.143910437967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3191(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0764
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2956: real time    2.2958
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3606: real time    2.3994

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3154724E-04  (-0.6720983E-04)
 number of electron     895.9999762 magnetization 
 augmentation part      199.5146895 magnetization 

  free energy =  -0.143908622767E+04  energy without entropy=  -0.143910424773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5613: real time    0.5618
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17173.97803-17094.88729-17099.61752  -119.77789  -592.18024   -80.99736
  Hartree  2555.65783  2667.76492  2640.07456  -126.73199  -470.87513   -54.49404
  E(xc)   -3986.73439 -3988.01760 -3984.82716     0.01340    -1.26105     0.44943
  Local    2310.93754  2124.45415  2154.97383   246.56676  1064.45351   136.80727
  n-local -2662.01464 -2662.01464 -2662.01464     0.00000     0.00000     0.00000
  augment  1409.37555  1409.37555  1409.37555     0.00000     0.00000     0.00000
  Kinetic 10487.32338 10475.49456 10487.36872     2.01365    -5.69046     0.35693
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.06424   -43.46184   -30.29815     2.08393    -5.55337     2.12223
  in kB     -24.90817   -30.87347   -21.52254     1.48033    -3.94488     1.50754
  external pressure =      -25.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -7.04 kB
  Total+kin.    -5.939     -11.286      -3.901      -0.319      -4.902       3.307


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.08622767 eV

  energy  without entropy=    -1439.10424773  energy(sigma->0) =    -1439.09223436
 
 d Force = 0.2185254E+00[ 0.848E-01, 0.352E+00]  d Energy = 0.2177705E+00 0.755E-03
 d Force =-0.4233480E+01[-0.626E+01,-0.221E+01]  d Ewald  =-0.4234135E+01 0.655E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1315


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.086228  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.687540 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5446: real time    0.6550
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4617.56       4590.56

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5918: real time   15.9498


--------------------------------------- Iteration   3192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1063
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8347: real time    3.8350
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9633: real time    4.0325

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1999520E+00  (-0.7340865E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.5073714 magnetization 

  free energy =  -0.143928614809E+04  energy without entropy=  -0.143930389605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0814
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.6178: real time    3.6183
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7495: real time    3.7954

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1051932E-01  (-0.1121440E-01)
 number of electron     895.9999860 magnetization 
 augmentation part      199.5051665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.1716  2.0847  1.7823  1.7416  1.7416  1.4445  1.4445  1.2661  1.1138  1.1138
  0.8513  0.8513  0.9431  0.9431  0.6800  0.6800  0.4515  0.4515  0.5033  0.5033
  0.5494  0.5494  0.3805  0.3805  0.4617  0.2741  0.2741  0.3064  0.3064  0.4364
  0.3394  0.3394  0.3825  0.3825  0.3601

  free energy =  -0.143929666741E+04  energy without entropy=  -0.143931427524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.0969
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5049: real time    3.5052
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6590: real time    3.6961

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4554513E-03  (-0.6223800E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.5057718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.1674  2.1209  1.7849  1.7849  1.7289  1.4561  1.4561  1.2665  1.1288  1.1288
  0.9741  0.9741  0.7824  0.7824  0.8436  0.8436  0.5744  0.5744  0.4506  0.4506
  0.5076  0.5076  0.4625  0.4625  0.3939  0.3939  0.2693  0.2693  0.3102  0.3102
  0.3452  0.3452  0.3549  0.3549  0.4079  0.4276

  free energy =  -0.143929712286E+04  energy without entropy=  -0.143931470703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3192(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0912
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3352: real time    2.3358
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4180: real time    2.4546

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4541731E-04  (-0.7308186E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.5057718 magnetization 

  free energy =  -0.143929716828E+04  energy without entropy=  -0.143931484558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0669: real time    0.0671
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.58347-17087.06232-17107.29051  -108.81884  -576.75612   -93.49370
  Hartree  2558.70802  2674.87518  2633.84049  -119.74770  -461.05789   -66.35345
  E(xc)   -3986.39617 -3987.85152 -3984.68532    -0.09086    -1.32716     0.35620
  Local    2303.92331  2109.12151  2168.63246   229.12063  1039.37907   161.80552
  n-local -2661.02450 -2661.02450 -2661.02450     0.00000     0.00000     0.00000
  augment  1409.38059  1409.38059  1409.38059     0.00000     0.00000     0.00000
  Kinetic 10485.67290 10475.26376 10485.73343     2.15237    -5.23423     0.10461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.95079   -42.92877   -31.04482     2.61560    -4.99633     2.41918
  in kB     -25.53794   -30.49481   -22.05294     1.85802    -3.54918     1.71848
  external pressure =      -26.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.30 kB
  Total+kin.    -6.819     -10.745      -4.349       0.089      -4.647       3.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.29716828 eV

  energy  without entropy=    -1439.31484558  energy(sigma->0) =    -1439.30306071
 
 d Force = 0.2115026E+00[ 0.786E-01, 0.344E+00]  d Energy = 0.2109406E+00 0.562E-03
 d Force =-0.3545818E+01[-0.557E+01,-0.152E+01]  d Ewald  =-0.3546419E+01 0.601E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1242


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.297168  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.898481 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5330: real time    0.6599
    FEWALD:  cpu time    0.0088: real time    0.0102

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4622.77       4592.95

    ORTHCH:  cpu time    0.2611: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7704: real time   16.2225


--------------------------------------- Iteration   3193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0710
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8428: real time    3.8432
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9727: real time    4.0065

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1961163E+00  (-0.8045869E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.4995254 magnetization 

  free energy =  -0.143949323911E+04  energy without entropy=  -0.143950996268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0616
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5696: real time    3.5699
       DOS:  cpu time    0.0018: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7045: real time    3.7254

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1069037E-01  (-0.1145650E-01)
 number of electron     896.0000017 magnetization 
 augmentation part      199.4967626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  2.1488  2.1304  1.8043  1.8043  1.7157  1.5896  1.5896  1.3556  1.3556  1.1303
  1.1303  0.9972  0.8450  0.8450  0.8185  0.8185  0.5959  0.5959  0.4594  0.4594
  0.2108  0.5584  0.5584  0.4059  0.4059  0.4489  0.4489  0.4945  0.3138  0.3138
  0.2983  0.2983  0.4174  0.4174  0.3691  0.3691  0.3689  0.3952

  free energy =  -0.143950392949E+04  energy without entropy=  -0.143952109305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5376: real time    3.5379
       DOS:  cpu time    0.0019: real time    0.0060
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6759: real time    3.7039

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4777612E-03  (-0.6585178E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.4975469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8203
  2.1747  2.1094  1.8006  1.8006  1.7232  1.5673  1.5673  1.5632  1.3066  1.1652
  1.1652  0.9810  0.9074  0.9074  0.8238  0.8238  0.6480  0.6480  0.4431  0.4431
  0.4876  0.4876  0.5182  0.5182  0.2239  0.3999  0.3999  0.3518  0.3518  0.2836
  0.3055  0.3055  0.4279  0.4279  0.4018  0.4018  0.3673  0.3673  0.3952

  free energy =  -0.143950440725E+04  energy without entropy=  -0.143952108232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3193(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0982
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3586: real time    2.3589
       DOS:  cpu time    0.0019: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.4383: real time    2.4863

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4643051E-04  (-0.7986319E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.4975469 magnetization 

  free energy =  -0.143950445368E+04  energy without entropy=  -0.143952134478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17167.41891-17079.44441-17115.27494   -97.83093  -560.90793  -106.40702
  Hartree  2561.58949  2681.73644  2627.42959  -112.75383  -451.14131   -78.53383
  E(xc)   -3986.05909 -3987.69054 -3984.57650    -0.19094    -1.37716     0.26452
  Local    2297.35241  2094.19752  2182.81579   211.60820  1013.84580   187.49621
  n-local -2659.98389 -2659.98389 -2659.98389     0.00000     0.00000     0.00000
  augment  1409.38374  1409.38374  1409.38374     0.00000     0.00000     0.00000
  Kinetic 10483.92034 10475.04870 10484.12972     2.29933    -4.81938    -0.09911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.84738   -42.38392   -31.70796     3.13183    -4.39999     2.72076
  in kB     -26.17484   -30.10776   -22.52401     2.22472    -3.12557     1.93271
  external pressure =      -26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.55 kB
  Total+kin.    -7.711     -10.199      -4.727       0.512      -4.356       3.871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.50445368 eV

  energy  without entropy=    -1439.52134478  energy(sigma->0) =    -1439.51008405
 
 d Force = 0.2075414E+00[ 0.757E-01, 0.339E+00]  d Energy = 0.2072854E+00 0.256E-03
 d Force =-0.2797728E+01[-0.482E+01,-0.771E+00]  d Ewald  =-0.2798213E+01 0.485E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1517


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.504454  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.105766 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5306: real time    0.6325
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4622.34       4590.98

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7623: real time   16.1520


--------------------------------------- Iteration   3194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0790
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8645: real time    3.8648
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9916: real time    4.0338

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1938778E+00  (-0.9102921E-02)
 number of electron     896.0000226 magnetization 
 augmentation part      199.4910175 magnetization 

  free energy =  -0.143969828509E+04  energy without entropy=  -0.143971359117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0894
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6040: real time    3.6043
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7497: real time    3.7891

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1186924E-01  (-0.1256887E-01)
 number of electron     896.0000226 magnetization 
 augmentation part      199.4880904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.1823  2.1139  1.9292  1.9292  1.6065  1.6065  1.3174  1.3174  1.2734  1.2734
  0.8917  0.8917  0.7708  0.7366  0.7366  0.6479  0.6479  0.4482  0.4482  0.5298
  0.5298  0.4423  0.4423  0.2700  0.2700  0.2596  0.3433  0.3433  0.3401  0.3401
  0.4254  0.4254  0.3925  0.3925  0.4377  0.4189

  free energy =  -0.143971015433E+04  energy without entropy=  -0.143972567936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0677
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4999: real time    3.5010
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0626
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6402: real time    3.6680

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4538963E-03  (-0.7054618E-03)
 number of electron     896.0000226 magnetization 
 augmentation part      199.4884036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.1655  2.1655  1.9518  1.9518  1.6034  1.6034  1.3379  1.3379  1.2824  1.2824
  0.8780  0.8780  0.8002  0.8002  0.7858  0.6703  0.6703  0.4666  0.4666  0.5306
  0.5306  0.4199  0.4199  0.4809  0.4809  0.2692  0.2692  0.2627  0.3432  0.3432
  0.4090  0.4090  0.3478  0.3478  0.4407  0.3936  0.3936

  free energy =  -0.143971060823E+04  energy without entropy=  -0.143972575754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3194(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3873: real time    2.3876
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4559: real time    2.4801

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4750420E-04  (-0.8116193E-04)
 number of electron     896.0000226 magnetization 
 augmentation part      199.4884036 magnetization 

  free energy =  -0.143971065573E+04  energy without entropy=  -0.143972583189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.48899-17072.10811-17123.54088   -86.96139  -544.69258  -119.74411
  Hartree  2564.31693  2688.37673  2620.27594  -105.51768  -440.96382   -90.98852
  E(xc)   -3985.73493 -3987.53575 -3984.49697    -0.28894    -1.41116     0.17486
  Local    2291.11246  2079.68065  2198.02400   193.86561   987.74184   213.82733
  n-local -2658.96548 -2658.96548 -2658.96548     0.00000     0.00000     0.00000
  augment  1409.36256  1409.36256  1409.36256     0.00000     0.00000     0.00000
  Kinetic 10482.14898 10474.90521 10482.56165     2.44650    -4.46284    -0.24888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.87995   -41.91566   -32.41065     3.54409    -3.78855     3.02067
  in kB     -26.90833   -29.77514   -23.02317     2.51757    -2.69123     2.14576
  external pressure =      -26.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.85 kB
  Total+kin.    -8.701      -9.715      -5.123       0.886      -4.043       4.150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.71065573 eV

  energy  without entropy=    -1439.72583189  energy(sigma->0) =    -1439.71571445
 
 d Force = 0.2064494E+00[ 0.754E-01, 0.337E+00]  d Energy = 0.2062021E+00 0.247E-03
 d Force =-0.2000397E+01[-0.403E+01, 0.317E-01]  d Ewald  =-0.2000734E+01 0.337E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1283


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.710656  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.311968 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5245: real time    0.5961
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4623.33       4593.80

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7837: real time   16.0964


--------------------------------------- Iteration   3195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1751
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8178: real time    3.8181
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9449: real time    4.0849

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1948376E+00  (-0.9204481E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.4835347 magnetization 

  free energy =  -0.143990544582E+04  energy without entropy=  -0.143991778108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0703
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5342: real time    3.5346
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6757: real time    3.7015

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.1150899E-01  (-0.1234501E-01)
 number of electron     896.0000378 magnetization 
 augmentation part      199.4820648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.1860  2.1860  1.9304  1.9304  1.5518  1.5518  1.4095  1.4095  1.3025  1.3025
  0.9163  0.9163  0.7754  0.7754  0.8195  0.8195  0.7482  0.5925  0.5925  0.6274
  0.2451  0.2451  0.5058  0.5058  0.4432  0.4432  0.4541  0.4541  0.3246  0.3246
  0.2972  0.3771  0.3771  0.4453  0.4453  0.3649  0.3649  0.4080  0.4080

  free energy =  -0.143991695482E+04  energy without entropy=  -0.143992942298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0736: real time    0.0974
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5445: real time    3.5448
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7122: real time    3.7365

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5027363E-03  (-0.7030212E-03)
 number of electron     896.0000378 magnetization 
 augmentation part      199.4809361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.1324  1.9516  1.9516  1.9286  1.4171  1.4171  1.3920  1.3920  1.0385  0.9882
  0.9882  0.8259  0.8259  0.6883  0.6612  0.6612  0.6353  0.6353  0.4467  0.4467
  0.2948  0.2948  0.4977  0.4977  0.4948  0.2647  0.3661  0.3661  0.2947  0.4057
  0.4057  0.3722  0.3722  0.3841  0.3841

  free energy =  -0.143991745755E+04  energy without entropy=  -0.143993000213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3195(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0680
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4489: real time    2.4491
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.5241: real time    2.5467

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5471591E-04  (-0.8282773E-04)
 number of electron     896.0000378 magnetization 
 augmentation part      199.4809361 magnetization 

  free energy =  -0.143991751227E+04  energy without entropy=  -0.143993004641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.78887-17065.11163-17132.07129   -76.35688  -528.15882  -133.51964
  Hartree  2566.92585  2694.82681  2613.00135   -98.43271  -430.57163  -103.93750
  E(xc)   -3985.41755 -3987.37989 -3984.43432    -0.37926    -1.42859     0.08623
  Local    2285.33272  2065.73086  2213.70002   176.52521   961.11586   240.99125
  n-local -2657.96389 -2657.96389 -2657.96389     0.00000     0.00000     0.00000
  augment  1409.36096  1409.36096  1409.36096     0.00000     0.00000     0.00000
  Kinetic 10480.36983 10474.79824 10480.99573     2.55950    -4.19663    -0.29964
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.81242   -41.37002   -33.04291     3.91587    -3.23981     3.32069
  in kB     -27.57072   -29.38753   -23.47230     2.78167    -2.30142     2.35888
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.09 kB
  Total+kin.    -9.617      -9.187      -5.458       1.254      -3.764       4.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.91751227 eV

  energy  without entropy=    -1439.93004641  energy(sigma->0) =    -1439.92169031
 
 d Force = 0.2071386E+00[ 0.765E-01, 0.338E+00]  d Energy = 0.2068565E+00 0.282E-03
 d Force =-0.1166127E+01[-0.321E+01, 0.874E+00]  d Ewald  =-0.1166304E+01 0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.917512  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.518825 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5250: real time    0.6031
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4621.78       4595.34

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7975: real time   16.2097


--------------------------------------- Iteration   3196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0912
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8390: real time    3.8393
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9706: real time    4.0219

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1972750E+00  (-0.8328861E-02)
 number of electron     896.0000463 magnetization 
 augmentation part      199.4752517 magnetization 

  free energy =  -0.144011473252E+04  energy without entropy=  -0.144012423433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0779
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5632: real time    3.5636
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7115: real time    3.7362

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.1069906E-01  (-0.1140882E-01)
 number of electron     896.0000463 magnetization 
 augmentation part      199.4711950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.1376  2.0237  2.0237  1.9007  1.4230  1.4230  1.3572  1.3572  1.0657  1.0330
  1.0330  0.9017  0.9017  0.8609  0.8609  0.6752  0.6752  0.5743  0.5743  0.5857
  0.4318  0.4318  0.2319  0.3036  0.3036  0.2801  0.4859  0.4624  0.4624  0.3792
  0.3792  0.4167  0.4167  0.3694  0.3694  0.3822  0.3822

  free energy =  -0.144012543158E+04  energy without entropy=  -0.144013462997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0682
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5533: real time    3.5537
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6862: real time    3.7171

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4962450E-03  (-0.6461995E-03)
 number of electron     896.0000463 magnetization 
 augmentation part      199.4726692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8132
  2.1083  1.9647  1.9647  1.9194  1.9194  1.3863  1.3863  1.3170  1.3170  0.9129
  0.9129  1.0273  0.9600  0.9600  0.7544  0.6768  0.6768  0.5817  0.5817  0.5912
  0.5142  0.5142  0.4183  0.4183  0.2973  0.2973  0.2406  0.2881  0.4845  0.3905
  0.3905  0.4258  0.4258  0.3753  0.3753  0.3526  0.3864  0.3864

  free energy =  -0.144012592783E+04  energy without entropy=  -0.144013525608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3196(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0826
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3755: real time    2.3757
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4382: real time    2.4856

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3407896E-04  (-0.7997019E-04)
 number of electron     896.0000463 magnetization 
 augmentation part      199.4726692 magnetization 

  free energy =  -0.144012596191E+04  energy without entropy=  -0.144013518902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.30776-17058.49208-17140.85858   -66.16256  -511.34801  -147.75089
  Hartree  2569.26645  2700.98118  2605.26167   -91.54970  -420.00405  -117.14332
  E(xc)   -3985.12174 -3987.22685 -3984.39256    -0.46566    -1.42917     0.00260
  Local    2279.99986  2052.34587  2230.11264   159.72914   934.08751   268.71446
  n-local -2657.00997 -2657.00997 -2657.00997     0.00000     0.00000     0.00000
  augment  1409.35170  1409.35170  1409.35170     0.00000     0.00000     0.00000
  Kinetic 10478.67762 10474.76003 10479.47962     2.65198    -4.02988    -0.26936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.77533   -40.92160   -33.68697     4.20320    -2.72360     3.55351
  in kB     -28.25473   -29.06899   -23.92981     2.98578    -1.93473     2.52426
  external pressure =      -27.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.36 kB
  Total+kin.   -10.546      -8.746      -5.793       1.583      -3.497       4.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.12596191 eV

  energy  without entropy=    -1440.13518902  energy(sigma->0) =    -1440.12903761
 
 d Force = 0.2084764E+00[ 0.777E-01, 0.339E+00]  d Energy = 0.2084496E+00 0.268E-04
 d Force =-0.3132731E+00[-0.236E+01, 0.174E+01]  d Ewald  =-0.3132706E+00-0.253E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.125962  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.727274 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5258: real time    0.6416
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4626.42       4595.20

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7708: real time   16.1807


--------------------------------------- Iteration   3197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0629
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8299: real time    3.8304
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9560: real time    3.9826

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1990012E+00  (-0.7425133E-02)
 number of electron     896.0000370 magnetization 
 augmentation part      199.4661727 magnetization 

  free energy =  -0.144032492904E+04  energy without entropy=  -0.144033002571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0803
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6334: real time    3.6338
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7779: real time    3.8087

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1005416E-01  (-0.1065541E-01)
 number of electron     896.0000370 magnetization 
 augmentation part      199.4626458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  1.9865  1.9865  2.0193  1.9474  1.5006  1.5006  1.2011  1.2011  0.9712  0.9712
  1.1055  0.9555  0.9555  0.6331  0.6331  0.6960  0.5749  0.5749  0.6338  0.4169
  0.4169  0.3726  0.3726  0.4915  0.4915  0.2683  0.3381  0.3381  0.3100  0.3100
  0.4306  0.4306  0.3513  0.4008  0.4179

  free energy =  -0.144033498320E+04  energy without entropy=  -0.144034010183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0686
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4234: real time    3.4237
       DOS:  cpu time    0.0018: real time    0.0048
    CHARGE:  cpu time    0.0597: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5626: real time    3.5924

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4506898E-03  (-0.5739944E-03)
 number of electron     896.0000370 magnetization 
 augmentation part      199.4629664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.0569  1.9913  1.9913  1.9553  1.4833  1.4833  1.2554  1.2554  0.9949  0.9949
  1.1200  0.8633  0.8633  0.8084  0.8084  0.5812  0.5812  0.7016  0.6407  0.4318
  0.4318  0.3787  0.3787  0.4930  0.4930  0.4764  0.4764  0.2698  0.2964  0.2964
  0.3990  0.3990  0.3596  0.3596  0.3277  0.3611

  free energy =  -0.144033543389E+04  energy without entropy=  -0.144034081445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3197(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0568: real time    0.0921
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3798: real time    2.3800
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4643: real time    2.4999

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4417649E-04  (-0.6477964E-04)
 number of electron     896.0000370 magnetization 
 augmentation part      199.4629664 magnetization 

  free energy =  -0.144033547806E+04  energy without entropy=  -0.144034082257E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.03355-17052.26109-17149.90490   -56.51628  -494.29233  -162.45249
  Hartree  2571.04240  2706.67725  2597.09036   -84.73010  -408.93526  -130.85863
  E(xc)   -3984.85550 -3987.08182 -3984.37199    -0.54467    -1.41531    -0.07673
  Local    2275.39006  2039.70455  2247.15761   143.49778   906.32848   297.29164
  n-local -2656.14498 -2656.14498 -2656.14498     0.00000     0.00000     0.00000
  augment  1409.32531  1409.32531  1409.32531     0.00000     0.00000     0.00000
  Kinetic 10477.07986 10474.79347 10478.04548     2.72918    -3.96498    -0.15228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.82787   -40.61879   -34.43459     4.43590    -2.27940     3.75150
  in kB     -29.00241   -28.85389   -24.46089     3.15108    -1.61919     2.66491
  external pressure =      -27.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.72 kB
  Total+kin.   -11.524      -8.430      -6.194       1.889      -3.269       4.873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.33547806 eV

  energy  without entropy=    -1440.34082257  energy(sigma->0) =    -1440.33725956
 
 d Force = 0.2095583E+00[ 0.787E-01, 0.340E+00]  d Energy = 0.2095162E+00 0.421E-04
 d Force = 0.5409642E+00[-0.152E+01, 0.260E+01]  d Ewald  = 0.5411517E+00-0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1478


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.335478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.936791 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5379: real time    0.6654
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4625.02       4594.22

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7158: real time   16.0883


--------------------------------------- Iteration   3198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0833
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7229: real time    3.7233
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.8970

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1992823E+00  (-0.5463395E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.4565803 magnetization 

  free energy =  -0.144053471616E+04  energy without entropy=  -0.144053613716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0812
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6188: real time    3.6191
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7629: real time    3.7964

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8860447E-02  (-0.9467372E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.4556918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.0251  2.0251  2.0071  1.9299  1.6700  1.6700  1.2415  1.2415  1.0490  1.0490
  1.1259  0.8888  0.8888  0.8932  0.8932  0.6013  0.6013  0.5135  0.5135  0.6264
  0.6264  0.4120  0.4120  0.5384  0.4592  0.4592  0.2742  0.2742  0.3300  0.3300
  0.4792  0.4792  0.3514  0.3514  0.4107  0.4107  0.3596  0.3871

  free energy =  -0.144054357661E+04  energy without entropy=  -0.144054469705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0800
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4191: real time    3.4194
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5529: real time    3.5929

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3724686E-03  (-0.5111305E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4562882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.0409  2.0409  2.0052  1.7583  1.7583  1.8252  1.2219  1.2219  1.0518  1.0518
  1.1352  0.9029  0.9029  0.9175  0.9175  0.6214  0.6214  0.5469  0.5469  0.6366
  0.6366  0.5445  0.4298  0.4298  0.2502  0.2699  0.3904  0.3904  0.3461  0.3461
  0.3359  0.3359  0.4789  0.4789  0.4151  0.4151  0.3646  0.3855  0.4496

  free energy =  -0.144054394908E+04  energy without entropy=  -0.144054525543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3198(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0800
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2236: real time    2.2238
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3028: real time    2.3321

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1106308E-04  (-0.5504859E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4562882 magnetization 

  free energy =  -0.144054396014E+04  energy without entropy=  -0.144054520351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.95771-17046.40285-17159.21735   -47.54651  -477.01479  -177.63386
  Hartree  2572.66766  2711.94690  2588.82926   -78.23496  -397.70038  -144.73835
  E(xc)   -3984.61717 -3986.93467 -3984.35789    -0.61485    -1.38633    -0.14872
  Local    2271.21003  2027.90386  2264.60477   128.24819   878.19781   326.35744
  n-local -2655.40804 -2655.40804 -2655.40804     0.00000     0.00000     0.00000
  augment  1409.31382  1409.31382  1409.31382     0.00000     0.00000     0.00000
  Kinetic 10475.64491 10474.91383 10476.71570     2.78553    -4.00334     0.03804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.77798   -40.29865   -35.15121     4.63740    -1.90704     3.87455
  in kB     -29.67733   -28.62647   -24.96995     3.29422    -1.35468     2.75232
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.03 kB
  Total+kin.   -12.410      -8.125      -6.568       2.185      -3.080       5.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.54396014 eV

  energy  without entropy=    -1440.54520351  energy(sigma->0) =    -1440.54437460
 
 d Force = 0.2090851E+00[ 0.775E-01, 0.341E+00]  d Energy = 0.2084821E+00 0.603E-03
 d Force = 0.1378128E+01[-0.701E+00, 0.346E+01]  d Ewald  = 0.1378490E+01-0.362E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.543960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.145273 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5227: real time    0.6081
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4625.02       4594.36

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4219: real time   15.7722


--------------------------------------- Iteration   3199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1093
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7669: real time    3.7672
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8935: real time    3.9657

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1961234E+00  (-0.4980730E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.4517689 magnetization 

  free energy =  -0.144074007244E+04  energy without entropy=  -0.144073707081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0849
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6074: real time    3.6078
       DOS:  cpu time    0.0017: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7367: real time    3.7899

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8068090E-02  (-0.8617014E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.4470533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.1778  1.9418  1.9418  1.8038  1.8038  1.5538  1.2679  1.0474  1.0474  1.0727
  0.9219  0.9219  0.9224  0.7818  0.7818  0.6049  0.6049  0.5589  0.5589  0.4233
  0.4233  0.2894  0.2894  0.5630  0.3701  0.3701  0.5061  0.3012  0.3115  0.3920
  0.3920  0.3721  0.3721  0.4583  0.4257  0.4257

  free energy =  -0.144074814053E+04  energy without entropy=  -0.144074560403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.1073
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4089: real time    3.4096
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5548: real time    3.6094

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3243662E-03  (-0.4812654E-03)
 number of electron     896.0000061 magnetization 
 augmentation part      199.4479167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.1808  1.9589  1.9589  1.8023  1.8023  1.5544  1.2535  1.2535  1.0476  1.0476
  0.9795  0.8740  0.8740  0.7522  0.7522  0.6919  0.6919  0.4370  0.4370  0.5408
  0.5408  0.2610  0.2610  0.4130  0.4130  0.5468  0.3381  0.3381  0.3219  0.3219
  0.4746  0.4746  0.4079  0.4079  0.3860  0.3860  0.4159

  free energy =  -0.144074846490E+04  energy without entropy=  -0.144074554896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3199(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.1103
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2238: real time    2.2240
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2957: real time    2.3630

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1860783E-04  (-0.5458155E-04)
 number of electron     896.0000061 magnetization 
 augmentation part      199.4479167 magnetization 

  free energy =  -0.144074848351E+04  energy without entropy=  -0.144074571441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.07931-17040.87343-17168.80333   -39.36767  -459.53286  -193.29165
  Hartree  2573.73733  2717.42622  2580.70196   -72.05583  -386.29859  -158.74115
  E(xc)   -3984.41626 -3986.79331 -3984.35503    -0.68092    -1.34455    -0.21215
  Local    2267.92961  2016.29189  2282.22161   114.07147   849.72039   355.88751
  n-local -2654.81455 -2654.81455 -2654.81455     0.00000     0.00000     0.00000
  augment  1409.30906  1409.30906  1409.30906     0.00000     0.00000     0.00000
  Kinetic 10474.35975 10475.09902 10475.51857     2.85530    -4.13677     0.29209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.60585   -39.98658   -35.85320     4.82236    -1.59238     3.93465
  in kB     -30.26542   -28.40479   -25.46862     3.42561    -1.13116     2.79501
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.32 kB
  Total+kin.   -13.185      -7.853      -6.932       2.476      -2.921       5.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.74848351 eV

  energy  without entropy=    -1440.74571441  energy(sigma->0) =    -1440.74756048
 
 d Force = 0.2050241E+00[ 0.720E-01, 0.338E+00]  d Energy = 0.2045234E+00 0.501E-03
 d Force = 0.2177720E+01[ 0.820E-01, 0.427E+01]  d Ewald  = 0.2178229E+01-0.509E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1510


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.748484  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.349796 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5272: real time    0.6333
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4620.38       4596.19

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4481: real time   15.9402


--------------------------------------- Iteration   3200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0645
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    3.7038: real time    3.7078
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8317: real time    3.8627

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1873612E+00  (-0.4894435E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4430787 magnetization 

  free energy =  -0.144093582611E+04  energy without entropy=  -0.144092993436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0686
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6401: real time    3.6404
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.8050

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8781053E-02  (-0.9393279E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4427389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.1268  1.9587  1.9587  1.8611  1.8611  1.5549  1.2895  1.2895  1.0808  1.0808
  1.0092  0.8504  0.8504  0.8649  0.8649  0.7512  0.7512  0.5255  0.5255  0.5786
  0.5786  0.2272  0.2757  0.2757  0.4170  0.4170  0.5084  0.5084  0.3978  0.3978
  0.4054  0.4054  0.4329  0.4329  0.3261  0.3371  0.3819  0.3819  0.3873

  free energy =  -0.144094460716E+04  energy without entropy=  -0.144093868270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3145: real time    3.3148
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4447: real time    3.4736

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3264607E-03  (-0.4814083E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4424212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.1585  2.1585  1.8317  1.8317  1.4085  1.4085  1.1093  1.1093  1.1918  1.0668
  1.0668  0.8589  0.8589  0.7291  0.6383  0.6383  0.5443  0.5443  0.2449  0.2449
  0.5518  0.4676  0.4676  0.3925  0.3925  0.2975  0.2975  0.3487  0.3487  0.4854
  0.4159  0.4159  0.3810  0.3810  0.4330

  free energy =  -0.144094493362E+04  energy without entropy=  -0.144093887470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3200(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0664
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2181: real time    2.2183
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2931: real time    2.3127

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3849649E-04  (-0.5208557E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.4424212 magnetization 

  free energy =  -0.144094497212E+04  energy without entropy=  -0.144093892499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0635: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.41169-17035.59989-17178.66747   -32.07945  -441.86005  -209.40477
  Hartree  2574.46903  2722.47277  2572.34447   -66.43987  -374.45499  -173.03604
  E(xc)   -3984.25073 -3986.65644 -3984.35366    -0.74405    -1.29155    -0.26425
  Local    2265.25454  2005.39874  2300.31775   101.31336   820.59608   386.03891
  n-local -2654.39948 -2654.39948 -2654.39948     0.00000     0.00000     0.00000
  augment  1409.34091  1409.34091  1409.34091     0.00000     0.00000     0.00000
  Kinetic 10473.26377 10475.38841 10474.50326     2.95690    -4.33242     0.57801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.36513   -39.68647   -36.54570     5.00689    -1.34292     3.91186
  in kB     -30.80477   -28.19161   -25.96054     3.55669    -0.95395     2.77882
  external pressure =      -28.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.60 kB
  Total+kin.   -13.884      -7.617      -7.292       2.769      -2.796       5.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.94497212 eV

  energy  without entropy=    -1440.93892499  energy(sigma->0) =    -1440.94295641
 
 d Force = 0.1966895E+00[ 0.626E-01, 0.331E+00]  d Energy = 0.1964886E+00 0.201E-03
 d Force = 0.2922494E+01[ 0.809E+00, 0.504E+01]  d Ewald  = 0.2923113E+01-0.619E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.944972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.546285 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5254: real time    0.6697
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4620.80       4595.91

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2798: real time   15.6457


--------------------------------------- Iteration   3201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0866
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7151: real time    3.7154
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8421: real time    3.8921

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1756122E+00  (-0.4298911E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.4420011 magnetization 

  free energy =  -0.144112054583E+04  energy without entropy=  -0.144111215038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0783
    SETDIJ:  cpu time    0.0254: real time    0.0268
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7883: real time    3.8276

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7585569E-02  (-0.8185104E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.4354762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.1551  2.1551  1.7643  1.7007  1.5800  1.3939  1.3939  1.0891  1.0891  1.0362
  1.0362  0.8489  0.8489  0.8739  0.6956  0.6956  0.6308  0.6308  0.5129  0.5129
  0.2827  0.2827  0.4649  0.4649  0.4151  0.4151  0.5030  0.4668  0.4398  0.4398
  0.2834  0.3489  0.3489  0.3122  0.3808  0.3838  0.3838

  free energy =  -0.144112813140E+04  energy without entropy=  -0.144111966792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.0841
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2813: real time    3.2816
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4331: real time    3.4605

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2608267E-03  (-0.4402036E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.4367550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1212  2.1212  1.8467  1.6604  1.6604  1.4569  1.3774  1.0955  1.0955  1.1163
  1.1163  0.8998  0.8998  0.7509  0.7509  0.7940  0.6503  0.6503  0.5270  0.5270
  0.2566  0.2566  0.4686  0.4686  0.3943  0.3943  0.4482  0.4482  0.3008  0.4987
  0.3301  0.3736  0.3736  0.4560  0.3752  0.3752  0.4267  0.4267

  free energy =  -0.144112839222E+04  energy without entropy=  -0.144111999183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3201(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0775
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2735: real time    2.2737
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3488: real time    2.3796

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3003765E-04  (-0.5790401E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.4367550 magnetization 

  free energy =  -0.144112842226E+04  energy without entropy=  -0.144111995681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0643: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.98472-17030.48843-17188.80720   -25.76308  -424.00723  -225.93132
  Hartree  2574.92121  2727.27440  2563.69775   -61.21184  -362.49413  -187.56179
  E(xc)   -3984.13117 -3986.53687 -3984.37385    -0.80114    -1.22362    -0.30379
  Local    2263.19367  1994.95957  2318.94084    89.90983   791.19578   416.75453
  n-local -2654.12933 -2654.12933 -2654.12933     0.00000     0.00000     0.00000
  augment  1409.36327  1409.36327  1409.36327     0.00000     0.00000     0.00000
  Kinetic 10472.31325 10475.74957 10473.71683     3.06793    -4.58964     0.87845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.08531   -39.43930   -37.22318     5.20170    -1.11884     3.83608
  in kB     -31.31636   -28.01603   -26.44179     3.69507    -0.79478     2.72499
  external pressure =      -28.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.87 kB
  Total+kin.   -14.523      -7.447      -7.649       3.064      -2.678       5.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.12842226 eV

  energy  without entropy=    -1441.11995681  energy(sigma->0) =    -1441.12560044
 
 d Force = 0.1835672E+00[ 0.479E-01, 0.319E+00]  d Energy = 0.1834501E+00 0.117E-03
 d Force = 0.3600348E+01[ 0.147E+01, 0.573E+01]  d Ewald  = 0.3601056E+01-0.708E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.128422  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.729735 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5276: real time    0.6480
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4622.20       4594.92

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3621: real time   15.7306


--------------------------------------- Iteration   3202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.1278
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7346: real time    3.7349
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8671: real time    3.9523

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1577135E+00  (-0.3947035E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.4348455 magnetization 

  free energy =  -0.144128610574E+04  energy without entropy=  -0.144127688796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0673
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0018: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8160

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6924950E-02  (-0.7498424E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.4307581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.0690  1.9159  1.8552  1.8552  1.5628  1.3286  1.3286  1.3308  1.1400  0.9997
  0.9997  0.7757  0.7181  0.7181  0.6764  0.6764  0.5477  0.5477  0.5591  0.5591
  0.4372  0.4372  0.2240  0.2943  0.2943  0.4416  0.4416  0.4496  0.4496  0.3255
  0.3255  0.3915  0.3915  0.3871  0.3871

  free energy =  -0.144129303069E+04  energy without entropy=  -0.144128386801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0868
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4029: real time    3.4032
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5453: real time    3.5852

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2592480E-03  (-0.4167078E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.4321318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.0572  1.9323  1.8668  1.8668  1.4584  1.4584  1.3323  1.3323  1.1363  1.0168
  1.0168  0.7529  0.7529  0.8159  0.5431  0.5431  0.7064  0.4653  0.4653  0.6261
  0.4962  0.4962  0.5316  0.5316  0.2343  0.2861  0.2861  0.4361  0.4361  0.3045
  0.3699  0.3699  0.4149  0.4149  0.3543  0.3948

  free energy =  -0.144129328993E+04  energy without entropy=  -0.144128406910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3202(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0807
    SETDIJ:  cpu time    0.0257: real time    0.0270
     EDDAV:  cpu time    2.1088: real time    2.1090
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1865: real time    2.2187

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1540298E-04  (-0.4043173E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.4321318 magnetization 

  free energy =  -0.144129330534E+04  energy without entropy=  -0.144128418672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5514: real time    0.5517
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.84547-17025.42656-17199.20990   -20.47934  -405.98911  -242.80685
  Hartree  2574.64432  2732.13495  2555.09234   -56.58729  -350.22906  -202.33309
  E(xc)   -3984.05894 -3986.43549 -3984.41165    -0.85763    -1.14453    -0.33190
  Local    2262.21996  1984.55251  2337.73419    80.11324   761.31710   447.96266
  n-local -2654.01791 -2654.01791 -2654.01791     0.00000     0.00000     0.00000
  augment  1409.38420  1409.38420  1409.38420     0.00000     0.00000     0.00000
  Kinetic 10471.53811 10476.20145 10473.19983     3.22697    -4.87091     1.17410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.76720   -39.23832   -37.86038     5.41595    -0.91652     3.66491
  in kB     -31.80075   -27.87327   -26.89443     3.84726    -0.65106     2.60340
  external pressure =      -28.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.14 kB
  Total+kin.   -15.100      -7.337      -7.988       3.364      -2.563       5.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.29330534 eV

  energy  without entropy=    -1441.28418672  energy(sigma->0) =    -1441.29026580
 
 d Force = 0.1651850E+00[ 0.284E-01, 0.302E+00]  d Energy = 0.1648831E+00 0.302E-03
 d Force = 0.4201077E+01[ 0.205E+01, 0.635E+01]  d Ewald  = 0.4201813E+01-0.737E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.293305  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.894618 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5301: real time    0.6015
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4623.61       4597.45

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3284: real time   15.6992


--------------------------------------- Iteration   3203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0880
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7100: real time    3.7104
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8370: real time    3.8900

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1336796E+00  (-0.3637941E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.4318052 magnetization 

  free energy =  -0.144142696955E+04  energy without entropy=  -0.144141869330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0652
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6343: real time    3.6347
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.7937

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6890561E-02  (-0.7453290E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.4275630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.0204  1.9457  1.8856  1.8856  1.6162  1.6162  1.3713  1.3713  1.1006  1.1006
  0.9195  0.9195  0.9213  0.7261  0.7261  0.5552  0.5552  0.6459  0.6459  0.6175
  0.4561  0.4561  0.2310  0.2310  0.5450  0.5450  0.4129  0.4129  0.4578  0.4578
  0.2957  0.3419  0.3419  0.3569  0.3867  0.3867  0.4111  0.4111

  free energy =  -0.144143386011E+04  energy without entropy=  -0.144142550244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0704
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3580: real time    3.3582
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0085: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.4992: real time    3.5261

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2593349E-03  (-0.3934550E-03)
 number of electron     895.9999846 magnetization 
 augmentation part      199.4280887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  1.9939  1.9939  1.9073  1.9073  1.6324  1.6324  1.4284  1.4284  1.1061  1.1061
  0.9554  0.9554  0.7713  0.7713  0.8330  0.6660  0.6660  0.5459  0.5459  0.4404
  0.4404  0.5329  0.5329  0.2577  0.2577  0.6106  0.4098  0.4098  0.4624  0.4624
  0.4988  0.4988  0.2706  0.2950  0.3753  0.3753  0.3620  0.3869  0.3869

  free energy =  -0.144143411944E+04  energy without entropy=  -0.144142571498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3203(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0755
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    2.1190: real time    2.1193
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1912: real time    2.2230

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2338705E-04  (-0.4171678E-04)
 number of electron     895.9999846 magnetization 
 augmentation part      199.4280887 magnetization 

  free energy =  -0.144143414283E+04  energy without entropy=  -0.144142578868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0419: real time    0.0425
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.06095-17020.28856-17209.85081   -16.26851  -387.82510  -259.94404
  Hartree  2574.17932  2736.83891  2546.37208   -52.58803  -337.74312  -216.86054
  E(xc)   -3984.03609 -3986.35946 -3984.47000    -0.91232    -1.05276    -0.34729
  Local    2261.93163  1974.33362  2356.88793    72.01942   731.06796   479.10909
  n-local -2654.05513 -2654.05513 -2654.05513     0.00000     0.00000     0.00000
  augment  1409.40402  1409.40402  1409.40402     0.00000     0.00000     0.00000
  Kinetic 10470.92086 10476.68781 10472.91945     3.37584    -5.18473     1.44574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.34782   -39.07027   -38.42394     5.62640    -0.73774     3.40297
  in kB     -32.21319   -27.75389   -27.29476     3.99676    -0.52406     2.41733
  external pressure =      -29.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.38 kB
  Total+kin.   -15.569      -7.276      -8.289       3.648      -2.454       5.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.43414283 eV

  energy  without entropy=    -1441.42578868  energy(sigma->0) =    -1441.43135811
 
 d Force = 0.1412212E+00[ 0.280E-02, 0.280E+00]  d Energy = 0.1408375E+00 0.384E-03
 d Force = 0.4717943E+01[ 0.255E+01, 0.689E+01]  d Ewald  = 0.4718697E+01-0.754E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1344


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.434143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.035455 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5191: real time    0.6356
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4623.47       4598.30

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.2487: real time   15.6240


--------------------------------------- Iteration   3204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0944
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7422: real time    3.7425
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8700: real time    3.9264

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1043587E+00  (-0.3396888E-02)
 number of electron     895.9999936 magnetization 
 augmentation part      199.4285086 magnetization 

  free energy =  -0.144153847812E+04  energy without entropy=  -0.144153145909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0666: real time    0.1024
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    3.6164: real time    3.6168
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7778: real time    3.8149

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6620934E-02  (-0.7193309E-02)
 number of electron     895.9999936 magnetization 
 augmentation part      199.4266913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  1.9909  1.9526  1.9526  1.8190  1.8190  1.3140  1.3140  1.1266  1.0606  1.0606
  0.9077  0.8076  0.8076  0.6913  0.6913  0.6762  0.6762  0.6164  0.6164  0.4567
  0.4567  0.2264  0.2944  0.2944  0.4119  0.4119  0.3570  0.3570  0.4738  0.4738
  0.4488  0.4488  0.3703  0.3703  0.3989  0.3989

  free energy =  -0.144154509905E+04  energy without entropy=  -0.144153831709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0736
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5107: real time    3.5111
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6503: real time    3.6792

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2293995E-03  (-0.4382393E-03)
 number of electron     895.9999936 magnetization 
 augmentation part      199.4259911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.0023  2.0023  1.9997  1.8024  1.8024  1.4596  1.4596  1.1014  1.1014  1.1196
  0.8918  0.8312  0.8312  0.7790  0.7790  0.6146  0.6146  0.6430  0.6430  0.2307
  0.2840  0.2840  0.4645  0.4645  0.5570  0.4468  0.4468  0.4074  0.4074  0.3504
  0.3504  0.4500  0.4500  0.3416  0.4097  0.3984  0.3750

  free energy =  -0.144154532845E+04  energy without entropy=  -0.144153840201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3204(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0754
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2732: real time    2.2746
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3494: real time    2.3772

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1673253E-04  (-0.6018230E-04)
 number of electron     895.9999936 magnetization 
 augmentation part      199.4259911 magnetization 

  free energy =  -0.144154531172E+04  energy without entropy=  -0.144153866883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5711: real time    0.5713
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.71603-17014.94200-17220.69240   -13.15274  -369.54469  -277.22990
  Hartree  2572.94237  2741.62103  2537.80076   -49.19181  -325.08449  -231.27846
  E(xc)   -3984.05777 -3986.30481 -3984.54754    -0.96797    -0.94985    -0.34971
  Local    2262.97147  1963.92428  2376.05896    65.61300   700.52090   510.24599
  n-local -2654.25101 -2654.25101 -2654.25101     0.00000     0.00000     0.00000
  augment  1409.44861  1409.44861  1409.44861     0.00000     0.00000     0.00000
  Kinetic 10470.49849 10477.24466 10472.92928     3.51820    -5.50732     1.66851
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.79535   -38.89073   -38.88482     5.81868    -0.56546     3.05642
  in kB     -32.53110   -27.62635   -27.62215     4.13334    -0.40168     2.17115
  external pressure =      -29.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -10.56 kB
  Total+kin.   -15.907      -7.230      -8.533       3.900      -2.338       4.829


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.54531172 eV

  energy  without entropy=    -1441.53866883  energy(sigma->0) =    -1441.54309743
 
 d Force = 0.1113582E+00[-0.286E-01, 0.251E+00]  d Energy = 0.1111689E+00 0.189E-03
 d Force = 0.5149287E+01[ 0.297E+01, 0.733E+01]  d Ewald  = 0.5150058E+01-0.771E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.545312  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.146624 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5264: real time    0.6592
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4621.22       4597.45

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5972: real time   15.9956


--------------------------------------- Iteration   3205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0695
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7051: real time    3.7055
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.8639

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6905818E-01  (-0.3351677E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4293361 magnetization 

  free energy =  -0.144161438664E+04  energy without entropy=  -0.144160956022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0776
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6151: real time    3.6154
       DOS:  cpu time    0.0018: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7461: real time    3.7901

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6869791E-02  (-0.7499080E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4242845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.1052  2.0234  2.0234  1.8427  1.8427  1.4352  1.4352  1.2335  1.2335  1.1285
  0.9171  0.8554  0.8554  0.7476  0.7476  0.6636  0.6636  0.7126  0.6383  0.6383
  0.4812  0.4812  0.2175  0.3207  0.3207  0.4576  0.4576  0.4122  0.4122  0.4635
  0.4635  0.2940  0.3583  0.3583  0.4536  0.3434  0.3632  0.3632  0.4110

  free energy =  -0.144162125643E+04  energy without entropy=  -0.144161630392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0781
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4262: real time    3.4272
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5671: real time    3.5999

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2674386E-03  (-0.4271657E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4252549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1697  2.0390  1.8837  1.8837  1.5928  1.2615  1.2615  1.2737  1.2737  0.8925
  0.8925  0.7170  0.7170  0.6961  0.6961  0.8060  0.5018  0.5018  0.6261  0.6261
  0.1823  0.2278  0.3875  0.3875  0.4433  0.4433  0.4894  0.4894  0.3745  0.3745
  0.3524  0.3524  0.3604  0.4192  0.4192

  free energy =  -0.144162152387E+04  energy without entropy=  -0.144161641921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3205(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0813
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2129: real time    2.2136
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2750: real time    2.3234

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1156853E-04  (-0.5337450E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.4252549 magnetization 

  free energy =  -0.144162153543E+04  energy without entropy=  -0.144161641163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5703: real time    0.5705
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0420: real time    0.0428
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.91153-17009.25549-17231.68176   -11.13396  -351.18896  -294.53083
  Hartree  2570.74621  2746.77344  2529.15799   -46.49719  -312.20147  -245.99836
  E(xc)   -3984.13058 -3986.28651 -3984.66005    -1.02195    -0.83053    -0.33724
  Local    2265.56330  1952.82297  2395.36013    61.01777   669.68297   541.70834
  n-local -2654.59740 -2654.59740 -2654.59740     0.00000     0.00000     0.00000
  augment  1409.46951  1409.46951  1409.46951     0.00000     0.00000     0.00000
  Kinetic 10470.25535 10477.86017 10473.24464     3.63492    -5.85166     1.80882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.23663   -38.84480   -39.33842     5.99959    -0.38965     2.65074
  in kB     -32.84457   -27.59372   -27.94437     4.26186    -0.27679     1.88297
  external pressure =      -29.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -10.77 kB
  Total+kin.   -16.206      -7.302      -8.789       4.124      -2.208       4.580


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.62153543 eV

  energy  without entropy=    -1441.61641163  energy(sigma->0) =    -1441.61982750
 
 d Force = 0.7637215E-01[-0.645E-01, 0.217E+00]  d Energy = 0.7622371E-01 0.148E-03
 d Force = 0.5497486E+01[ 0.330E+01, 0.769E+01]  d Ewald  = 0.5498262E+01-0.776E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1832


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.621535  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.222848 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5225: real time    0.6090
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4618.69       4596.61

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3796: real time   15.8204


--------------------------------------- Iteration   3206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0682
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7327: real time    3.7330
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8593: real time    3.8899

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2899159E-01  (-0.3408764E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4280158 magnetization 

  free energy =  -0.144165051545E+04  energy without entropy=  -0.144164571403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6191: real time    3.6196
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7558: real time    3.7827

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7090247E-02  (-0.7853512E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4227578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.2365  1.9526  1.9526  1.8464  1.8464  1.4602  1.2177  1.2177  1.1743  0.9298
  0.9298  0.7570  0.7570  0.7345  0.7345  0.7067  0.7067  0.5965  0.5965  0.2059
  0.5230  0.5230  0.2942  0.2942  0.5750  0.5227  0.5227  0.3851  0.3851  0.3828
  0.3828  0.3303  0.4103  0.4103  0.3656  0.3982  0.4602

  free energy =  -0.144165760570E+04  energy without entropy=  -0.144165294514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4705: real time    3.4709
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6092: real time    3.6355

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3050369E-03  (-0.4665919E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4244926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.2319  1.9977  1.9977  1.8728  1.8728  1.4384  1.2172  1.2172  1.1787  0.9113
  0.9113  0.8263  0.8263  0.7464  0.7464  0.6814  0.6814  0.6038  0.6038  0.5413
  0.5413  0.6484  0.1943  0.5362  0.5362  0.2984  0.2984  0.3849  0.3849  0.3441
  0.3441  0.3852  0.3852  0.4478  0.3928  0.3928  0.3947  0.3947

  free energy =  -0.144165791074E+04  energy without entropy=  -0.144165350895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3206(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0733
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1468: real time    2.1470
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2190: real time    2.2482

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2274750E-04  (-0.4678575E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.4244926 magnetization 

  free energy =  -0.144165793348E+04  energy without entropy=  -0.144165339429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5695: real time    0.5701
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0630: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.75755-17003.10503-17242.75375   -10.19946  -332.81362  -311.69659
  Hartree  2568.08206  2752.26697  2520.97363   -44.55093  -299.04820  -260.54006
  E(xc)   -3984.25576 -3986.30979 -3984.81099    -1.08007    -0.70380    -0.31564
  Local    2269.43023  1941.06843  2414.30534    58.25259   638.46223   572.82439
  n-local -2655.05539 -2655.05539 -2655.05539     0.00000     0.00000     0.00000
  augment  1409.47518  1409.47518  1409.47518     0.00000     0.00000     0.00000
  Kinetic 10470.14353 10478.49226 10473.81234     3.70706    -6.17346     1.88159
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.56919   -38.79885   -39.68513     6.12918    -0.27684     2.15369
  in kB     -33.08081   -27.56108   -28.19066     4.35392    -0.19666     1.52989
  external pressure =      -29.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -10.92 kB
  Total+kin.   -16.395      -7.392      -8.987       4.287      -2.110       4.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.65793348 eV

  energy  without entropy=    -1441.65339429  energy(sigma->0) =    -1441.65642042
 
 d Force = 0.3687280E-01[-0.105E+00, 0.179E+00]  d Energy = 0.3639805E-01 0.475E-03
 d Force = 0.5766685E+01[ 0.356E+01, 0.798E+01]  d Ewald  = 0.5767466E+01-0.782E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.657933  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.259246 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5317: real time    0.6082
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4622.48       4594.50

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4005: real time   15.6768


--------------------------------------- Iteration   3207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1071
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7167: real time    3.7170
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8431: real time    3.9140

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1508037E-01  (-0.3866254E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4288118 magnetization 

  free energy =  -0.144164283037E+04  energy without entropy=  -0.144163696940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0845
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6137: real time    3.6146
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7600: real time    3.7958

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7426714E-02  (-0.8077614E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4253236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  1.9904  1.9904  1.9676  1.9676  1.6871  1.4261  1.1472  1.1472  0.8990  0.8990
  0.7730  0.7730  0.7816  0.7816  0.7998  0.7998  0.5301  0.5301  0.2003  0.4610
  0.4610  0.3372  0.3372  0.4817  0.4817  0.3033  0.4079  0.4079  0.4629  0.4629
  0.3505  0.3505  0.4172  0.3567  0.3880

  free energy =  -0.144165025708E+04  energy without entropy=  -0.144164426205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0803
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.3659: real time    3.3663
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5165: real time    3.5424

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3434067E-03  (-0.4683859E-03)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4256265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.0904  2.0904  1.8861  1.8861  1.4637  1.4637  1.1133  1.1133  1.1434  1.1434
  0.7855  0.7855  0.7844  0.7844  0.7495  0.7495  0.5410  0.5410  0.4635  0.4635
  0.1996  0.3470  0.3470  0.4696  0.4696  0.4885  0.4885  0.4817  0.4075  0.4075
  0.2963  0.3411  0.3411  0.4146  0.3756  0.3756

  free energy =  -0.144165060049E+04  energy without entropy=  -0.144164475016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3207(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0669
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1642: real time    2.1645
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2272: real time    2.2594

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1026114E-04  (-0.5395665E-04)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4256265 magnetization 

  free energy =  -0.144165059023E+04  energy without entropy=  -0.144164463201E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0636: real time    0.0672
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.36829-16996.37943-17253.82925   -10.32344  -314.49018  -328.56141
  Hartree  2564.79433  2757.65955  2512.66495   -43.22092  -285.89796  -274.69294
  E(xc)   -3984.42020 -3986.36556 -3984.98758    -1.13674    -0.56252    -0.28515
  Local    2274.75068  1928.90207  2433.34218    57.17133   607.27411   603.26008
  n-local -2655.58604 -2655.58604 -2655.58604     0.00000     0.00000     0.00000
  augment  1409.49252  1409.49252  1409.49252     0.00000     0.00000     0.00000
  Kinetic 10470.21574 10479.18142 10474.68332     3.70769    -6.47956     1.88390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.75274   -38.72696   -39.85139     6.19793    -0.15611     1.60448
  in kB     -33.21119   -27.51001   -28.30876     4.40275    -0.11090     1.13975
  external pressure =      -29.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -11.00 kB
  Total+kin.   -16.446      -7.482      -9.074       4.382      -1.993       3.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.65059023 eV

  energy  without entropy=    -1441.64463201  energy(sigma->0) =    -1441.64860415
 
 d Force =-0.6735296E-02[-0.149E+00, 0.136E+00]  d Energy =-0.7343257E-02 0.608E-03
 d Force = 0.5959998E+01[ 0.374E+01, 0.818E+01]  d Ewald  = 0.5960785E+01-0.787E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1484


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.650590  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.251903 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5397: real time    0.6194
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4625.02       4591.27

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3123: real time   15.7044


--------------------------------------- Iteration   3208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0830
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7369: real time    3.7373
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8696: real time    3.9132

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6228136E-01  (-0.4737480E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.4333869 magnetization 

  free energy =  -0.144158831913E+04  energy without entropy=  -0.144157852186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0725
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6087: real time    3.6092
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7491: real time    3.7775

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8593915E-02  (-0.9322151E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.4325813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.1050  2.1050  1.8990  1.8990  1.5622  1.5622  1.2562  1.2562  1.1048  1.1048
  0.7959  0.7959  0.8598  0.8598  0.7825  0.7825  0.6039  0.6039  0.4782  0.4782
  0.5375  0.5375  0.2337  0.5152  0.5152  0.3469  0.3469  0.4911  0.2820  0.3938
  0.3938  0.4148  0.4148  0.3465  0.3465  0.3492  0.4247  0.3873

  free energy =  -0.144159691305E+04  energy without entropy=  -0.144158705618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.0982
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.4449: real time    3.4456
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6064: real time    3.6409

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3323180E-03  (-0.5385418E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.4326870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.1009  2.1009  2.0335  1.7395  1.7395  1.5371  1.1784  1.1784  1.2450  1.2450
  0.7898  0.7898  0.9289  0.9289  0.7728  0.7728  0.7156  0.7156  0.5626  0.5626
  0.4863  0.4863  0.4907  0.4907  0.2406  0.3354  0.3354  0.4118  0.4118  0.2882
  0.3757  0.3757  0.3395  0.3395  0.4759  0.4159  0.4159  0.3775  0.3898

  free energy =  -0.144159724536E+04  energy without entropy=  -0.144158737305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3208(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0775
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2596: real time    2.2598
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3257: real time    2.3660

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.7525057E-05  (-0.6494043E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.4326870 magnetization 

  free energy =  -0.144159725289E+04  energy without entropy=  -0.144158728226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0422
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.85767-16988.98691-17264.82248   -11.47014  -296.30432  -344.94853
  Hartree  2560.72369  2763.29204  2504.45326   -42.88694  -272.76003  -288.15950
  E(xc)   -3984.60510 -3986.43382 -3985.17402    -1.19122    -0.41432    -0.25131
  Local    2281.86773  1916.02692  2452.27947    58.16053   576.13785   632.52846
  n-local -2656.24977 -2656.24977 -2656.24977     0.00000     0.00000     0.00000
  augment  1409.59189  1409.59189  1409.59189     0.00000     0.00000     0.00000
  Kinetic 10470.49376 10479.96190 10475.89925     3.63444    -6.71286     1.82328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.66696   -38.42923   -39.65388     6.24668    -0.05368     0.99240
  in kB     -33.15026   -27.29852   -28.16846     4.43738    -0.03813     0.70496
  external pressure =      -29.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -10.87 kB
  Total+kin.   -16.279      -7.426      -8.917       4.437      -1.876       3.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.59725289 eV

  energy  without entropy=    -1441.58728226  energy(sigma->0) =    -1441.59392935
 
 d Force =-0.5284050E-01[-0.195E+00, 0.898E-01]  d Energy =-0.5333734E-01 0.497E-03
 d Force = 0.6088886E+01[ 0.386E+01, 0.832E+01]  d Ewald  = 0.6089700E+01-0.814E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1644


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.597253  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.198565 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5406: real time    0.6556
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4629.38       4592.25

    ORTHCH:  cpu time    0.2612: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5370: real time   15.9554


--------------------------------------- Iteration   3209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.1044
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    3.7276: real time    3.7281
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8610: real time    3.9265

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1099906E+00  (-0.6051758E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4462706 magnetization 

  free energy =  -0.144148725477E+04  energy without entropy=  -0.144147079009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0949
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6128: real time    3.6132
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7600: real time    3.7996

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9099354E-02  (-0.9915175E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4395928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.2352  2.0634  1.8678  1.7826  1.7826  1.4963  1.2054  1.2054  1.0962  1.0962
  0.8873  0.7680  0.7680  0.7419  0.7419  0.6657  0.6657  0.1861  0.5655  0.5655
  0.4282  0.4282  0.5023  0.5023  0.4979  0.4979  0.2583  0.3709  0.3709  0.4327
  0.3264  0.3264  0.3922  0.3660  0.3660  0.3726

  free energy =  -0.144149635412E+04  energy without entropy=  -0.144147980361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0865
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5973: real time    3.5976
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7264: real time    3.7779

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3853690E-03  (-0.6122415E-03)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4397783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2928  2.0555  1.8653  1.7796  1.7796  1.4648  1.2078  1.2078  1.1475  1.1475
  0.9254  0.7738  0.7738  0.7685  0.7685  0.5776  0.5776  0.6553  0.6276  0.6276
  0.1914  0.4519  0.4519  0.4954  0.4954  0.2681  0.3407  0.3407  0.4114  0.4114
  0.4627  0.3422  0.3422  0.3933  0.3887  0.3647  0.3647

  free energy =  -0.144149673949E+04  energy without entropy=  -0.144148044176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3209(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0974
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4057: real time    2.4059
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4712: real time    2.5319

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.2207095E-04  (-0.7776085E-04)
 number of electron     895.9999919 magnetization 
 augmentation part      199.4397783 magnetization 

  free energy =  -0.144149671742E+04  energy without entropy=  -0.144148022232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.33311-16980.85603-17275.63977   -13.59760  -278.35550  -360.67318
  Hartree  2555.97023  2769.23815  2496.50609   -43.29527  -259.67360  -301.02413
  E(xc)   -3984.83585 -3986.55043 -3985.40448    -1.24351    -0.25747    -0.21570
  Local    2290.74856  1902.19820  2470.82910    60.85273   545.19851   660.54255
  n-local -2656.90355 -2656.90355 -2656.90355     0.00000     0.00000     0.00000
  augment  1409.69135  1409.69135  1409.69135     0.00000     0.00000     0.00000
  Kinetic 10470.84955 10480.74204 10477.34719     3.47851    -6.86184     1.70469
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.44429   -38.07175   -39.20555     6.19486     0.05009     0.33423
  in kB     -32.99208   -27.04458   -27.84998     4.40057     0.03558     0.23742
  external pressure =      -29.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -10.64 kB
  Total+kin.   -15.989      -7.341      -8.595       4.397      -1.742       2.986


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.49671742 eV

  energy  without entropy=    -1441.48022232  energy(sigma->0) =    -1441.49121905
 
 d Force =-0.1000519E+00[-0.243E+00, 0.424E-01]  d Energy =-0.1005355E+00 0.484E-03
 d Force = 0.6161058E+01[ 0.393E+01, 0.840E+01]  d Ewald  = 0.6161866E+01-0.807E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1411


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.496717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.098030 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5401: real time    0.6028
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4630.22       4592.81

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.7844: real time   16.1995


--------------------------------------- Iteration   3210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0720
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7597: real time    3.7600
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0604
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8913: real time    3.9239

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1575177E+00  (-0.5720213E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4496725 magnetization 

  free energy =  -0.144133922177E+04  energy without entropy=  -0.144131353923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0771
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6218: real time    3.6227
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7520: real time    3.7952

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9450032E-02  (-0.1014598E-01)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4419021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.3507  1.9975  1.8320  1.8320  1.8244  1.4616  1.3445  1.3445  1.1971  1.1971
  0.9348  0.9348  0.9289  0.6712  0.6712  0.7318  0.7318  0.7135  0.7135  0.6217
  0.1961  0.5466  0.4722  0.4722  0.4522  0.4522  0.4299  0.4299  0.2668  0.3413
  0.3413  0.3653  0.3653  0.3230  0.4049  0.3871  0.3823  0.3516  0.3516

  free energy =  -0.144134867181E+04  energy without entropy=  -0.144132363912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0891
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4730: real time    3.4733
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6032: real time    3.6561

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3566391E-03  (-0.6218769E-03)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4454084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2756  2.0281  1.8131  1.8131  1.6080  1.6080  1.1869  1.1869  1.0538  1.0538
  0.9247  0.9247  0.8369  0.6403  0.6403  0.5130  0.5130  0.6246  0.6246  0.4747
  0.4747  0.5409  0.2146  0.4222  0.4222  0.3611  0.3611  0.2949  0.3222  0.3222
  0.4144  0.4144  0.3675  0.3675  0.3786

  free energy =  -0.144134902845E+04  energy without entropy=  -0.144132366068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3210(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0719
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3814: real time    2.3817
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4448: real time    2.4814

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2467592E-04  (-0.7736894E-04)
 number of electron     895.9999946 magnetization 
 augmentation part      199.4454084 magnetization 

  free energy =  -0.144134905312E+04  energy without entropy=  -0.144132394215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17160.89019-16971.93980-17286.18527   -16.65752  -260.75289  -375.54717
  Hartree  2550.29945  2776.10357  2488.94501   -44.39410  -246.66529  -313.73594
  E(xc)   -3985.12489 -3986.73309 -3985.69414    -1.29179    -0.08500    -0.18286
  Local    2301.71643  1886.72216  2488.72862    65.17596   514.53935   687.61284
  n-local -2657.56998 -2657.56998 -2657.56998     0.00000     0.00000     0.00000
  augment  1409.72094  1409.72094  1409.72094     0.00000     0.00000     0.00000
  Kinetic 10471.25297 10481.48715 10478.94911     3.24993    -6.92790     1.52749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.22675   -37.84053   -38.73719     6.08248     0.10827    -0.32564
  in kB     -32.83755   -26.88033   -27.51728     4.32074     0.07691    -0.23132
  external pressure =      -29.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -10.44 kB
  Total+kin.   -15.682      -7.357      -8.268       4.291      -1.625       2.504


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.34905312 eV

  energy  without entropy=    -1441.32394215  energy(sigma->0) =    -1441.34068280
 
 d Force =-0.1470404E+00[-0.289E+00,-0.546E-02]  d Energy =-0.1476643E+00 0.624E-03
 d Force = 0.6185507E+01[ 0.395E+01, 0.842E+01]  d Ewald  = 0.6186303E+01-0.796E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1532


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.349053  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.950366 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5395: real time    0.6387
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4633.45       4587.33

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6858: real time   16.1281


--------------------------------------- Iteration   3211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0772
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7771: real time    3.7774
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9056: real time    3.9436

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2027820E+00  (-0.5380173E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4540400 magnetization 

  free energy =  -0.144114624644E+04  energy without entropy=  -0.144111120547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0849
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6315: real time    3.6319
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8112

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8980427E-02  (-0.9849075E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4521389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.3478  2.0133  1.7972  1.7972  1.5779  1.5779  1.4562  1.4562  1.0857  1.0857
  0.9501  0.9184  0.6072  0.6072  0.7447  0.7447  0.6813  0.6813  0.4792  0.4792
  0.5348  0.5348  0.2280  0.2280  0.4323  0.4323  0.4728  0.4509  0.4509  0.3643
  0.3643  0.3625  0.3625  0.3348  0.3424  0.3424  0.3934

  free energy =  -0.144115522686E+04  energy without entropy=  -0.144112010084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0961
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4960: real time    3.4963
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6260: real time    3.6859

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3545150E-03  (-0.5802299E-03)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4536387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.3235  2.0415  1.7914  1.7914  1.6758  1.4805  1.4082  1.4082  1.1120  1.1120
  1.0308  0.8353  0.8353  0.6469  0.6469  0.8036  0.7027  0.7027  0.4783  0.4783
  0.5222  0.5222  0.2205  0.2205  0.5398  0.4170  0.4170  0.4479  0.4479  0.3505
  0.3505  0.4268  0.4268  0.3661  0.3661  0.3719  0.3272  0.3272

  free energy =  -0.144115558138E+04  energy without entropy=  -0.144112021595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3211(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0714
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3337: real time    2.3340
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3978: real time    2.4327

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2200293E-04  (-0.6576808E-04)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4536387 magnetization 

  free energy =  -0.144115560338E+04  energy without entropy=  -0.144112019764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0643: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.60636-16962.21512-17296.36326   -20.59605  -243.61419  -389.38517
  Hartree  2543.60321  2782.87819  2482.13335   -46.08178  -233.74563  -325.35924
  E(xc)   -3985.44069 -3986.94757 -3986.00843    -1.33110     0.09316    -0.15321
  Local    2314.89361  1870.60411  2505.56044    70.95524   484.23760   712.61388
  n-local -2658.29339 -2658.29339 -2658.29339     0.00000     0.00000     0.00000
  augment  1409.78303  1409.78303  1409.78303     0.00000     0.00000     0.00000
  Kinetic 10471.82817 10482.33431 10480.82652     2.96490    -6.85652     1.29192
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.86389   -37.48793   -37.99322     5.91121     0.11441    -0.99181
  in kB     -32.57979   -26.62986   -26.98879     4.19908     0.08127    -0.70454
  external pressure =      -28.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -10.10 kB
  Total+kin.   -15.254      -7.296      -7.752       4.125      -1.529       2.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.15560338 eV

  energy  without entropy=    -1441.12019764  energy(sigma->0) =    -1441.14380147
 
 d Force =-0.1925282E+00[-0.333E+00,-0.519E-01]  d Energy =-0.1934497E+00 0.922E-03
 d Force = 0.6168904E+01[ 0.393E+01, 0.841E+01]  d Ewald  = 0.6169654E+01-0.751E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.2002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.155603  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.756916 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5371: real time    0.6282
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4636.69       4592.95

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7074: real time   16.1541


--------------------------------------- Iteration   3212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0945
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7406: real time    3.7409
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9254

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2456930E+00  (-0.5614710E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.4688005 magnetization 

  free energy =  -0.144090988841E+04  energy without entropy=  -0.144086379835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0716: real time    0.1133
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6800: real time    3.6803
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8446: real time    3.8872

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8846677E-02  (-0.9467073E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.4663443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.1837  2.1837  1.7216  1.7216  1.7092  1.7092  1.1914  1.1914  1.0695  1.0695
  0.9328  0.9328  0.5870  0.5870  0.6753  0.6753  0.6456  0.5410  0.5410  0.4208
  0.4208  0.2546  0.2546  0.4757  0.4757  0.4314  0.4314  0.4757  0.4112  0.4112
  0.3859  0.3859  0.3182  0.3470  0.3642

  free energy =  -0.144091873508E+04  energy without entropy=  -0.144087277998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0763
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4152: real time    3.4155
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5591: real time    3.5865

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3803429E-03  (-0.5049709E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.4649366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.1906  2.1906  1.7822  1.7822  1.6878  1.6878  1.2994  1.1277  1.1277  1.0558
  1.0558  0.9334  0.5979  0.5979  0.6848  0.6848  0.2541  0.2541  0.5939  0.5150
  0.5150  0.4741  0.4741  0.4107  0.4107  0.5399  0.4615  0.4615  0.2898  0.3705
  0.3705  0.4840  0.3346  0.4241  0.4241  0.3734

  free energy =  -0.144091911542E+04  energy without entropy=  -0.144087333050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3212(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0799
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.3244: real time    2.3246
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3898: real time    2.4337

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2862862E-04  (-0.5529784E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.4649366 magnetization 

  free energy =  -0.144091914405E+04  energy without entropy=  -0.144087322963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17173.54216-16951.68404-17306.08160   -25.35373  -227.06117  -402.00498
  Hartree  2536.53018  2789.85345  2475.32304   -48.48290  -221.11518  -336.10469
  E(xc)   -3985.78927 -3987.19696 -3986.35411    -1.36255     0.28388    -0.13047
  Local    2329.76610  1853.65118  2522.09795    78.23290   454.68245   735.58988
  n-local -2659.07236 -2659.07236 -2659.07236     0.00000     0.00000     0.00000
  augment  1409.86291  1409.86291  1409.86291     0.00000     0.00000     0.00000
  Kinetic 10472.55778 10483.22967 10482.88046     2.66489    -6.67451     1.02037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.31829   -36.98762   -36.97519     5.69861     0.11549    -1.62989
  in kB     -32.19222   -26.27446   -26.26563     4.04805     0.08204    -1.15780
  external pressure =      -28.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -9.62 kB
  Total+kin.   -14.684      -7.138      -7.046       3.915      -1.420       1.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.91914405 eV

  energy  without entropy=    -1440.87322963  energy(sigma->0) =    -1440.90383925
 
 d Force =-0.2355733E+00[-0.375E+00,-0.963E-01]  d Energy =-0.2364593E+00 0.886E-03
 d Force = 0.6121674E+01[ 0.388E+01, 0.837E+01]  d Ewald  = 0.6122386E+01-0.711E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1296


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.919144  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.520457 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5471: real time    0.6905
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4635.14       4589.30

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6277: real time   16.0695


--------------------------------------- Iteration   3213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.1047
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    3.7281: real time    3.7285
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8577: real time    3.9241

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2836417E+00  (-0.5088031E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4826804 magnetization 

  free energy =  -0.144063547373E+04  energy without entropy=  -0.144058008993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0784
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6369: real time    3.6373
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7671: real time    3.8099

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8057581E-02  (-0.8643072E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4788262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.1674  2.1674  1.8247  1.8247  1.7589  1.7589  1.2665  1.2665  1.3364  0.9939
  0.9939  0.9400  0.8024  0.8024  0.5149  0.5149  0.6135  0.6135  0.5489  0.5489
  0.5928  0.5928  0.4177  0.4177  0.4704  0.4704  0.2848  0.2848  0.2914  0.5074
  0.3702  0.3702  0.3327  0.3900  0.3900  0.4488  0.3939  0.4279

  free energy =  -0.144064353131E+04  energy without entropy=  -0.144058820777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0637: real time    0.1333
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5016: real time    3.5019
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6608: real time    3.7332

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3634985E-03  (-0.4600443E-03)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4791341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.1547  2.1547  1.8975  1.8975  1.8022  1.5912  1.2946  1.2946  1.3593  1.0834
  1.0834  0.9592  0.8599  0.8599  0.5811  0.5811  0.7022  0.7022  0.5310  0.5310
  0.5543  0.5543  0.4849  0.4849  0.4184  0.4184  0.2837  0.2837  0.3441  0.3441
  0.5026  0.5026  0.2992  0.4469  0.4469  0.3368  0.4096  0.3823  0.3873

  free energy =  -0.144064389481E+04  energy without entropy=  -0.144058862149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3213(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0793
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1778: real time    2.1812
       DOS:  cpu time    0.0018: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.2428: real time    2.2910

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3157938E-04  (-0.4828189E-04)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4791341 magnetization 

  free energy =  -0.144064392638E+04  energy without entropy=  -0.144058862572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.73172-16940.37560-17315.25203   -30.86565  -211.21697  -413.23170
  Hartree  2528.51754  2797.28207  2468.79278   -51.66353  -208.97715  -345.75423
  E(xc)   -3986.16890 -3987.48492 -3986.72660    -1.37997     0.48204    -0.11907
  Local    2346.85256  1835.52194  2537.90937    87.01192   426.13165   756.14399
  n-local -2659.90425 -2659.90425 -2659.90425     0.00000     0.00000     0.00000
  augment  1409.95832  1409.95832  1409.95832     0.00000     0.00000     0.00000
  Kinetic 10473.50156 10484.20736 10485.05357     2.35631    -6.34861     0.71227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.60636   -36.42656   -35.80032     5.45907     0.07097    -2.24874
  in kB     -31.68649   -25.87590   -25.43105     3.87790     0.05041    -1.59741
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -9.05 kB
  Total+kin.   -13.987      -6.942      -6.230       3.675      -1.328       1.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.64392638 eV

  energy  without entropy=    -1440.58862572  energy(sigma->0) =    -1440.62549283
 
 d Force =-0.2746454E+00[-0.412E+00,-0.137E+00]  d Energy =-0.2752177E+00 0.572E-03
 d Force = 0.6051250E+01[ 0.381E+01, 0.829E+01]  d Ewald  = 0.6051844E+01-0.594E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1438


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.643926  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.245239 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5400: real time    0.6559
    FEWALD:  cpu time    0.0088: real time    0.0096

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4637.67       4587.47

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4985: real time   15.9978


--------------------------------------- Iteration   3214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0785
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.7503: real time    3.7506
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8838: real time    3.9222

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3172104E+00  (-0.4770090E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.4978217 magnetization 

  free energy =  -0.144032668442E+04  energy without entropy=  -0.144026434180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0744
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6078: real time    3.6082
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7390: real time    3.7756

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7910760E-02  (-0.8520084E-02)
 number of electron     895.9999831 magnetization 
 augmentation part      199.4956730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.1969  2.0448  2.0448  1.8066  1.8066  1.3963  1.3963  1.2216  1.2216  1.0225
  1.0225  0.6531  0.6531  0.7613  0.7613  0.7984  0.5511  0.5511  0.6351  0.4816
  0.4816  0.4093  0.4093  0.4791  0.4791  0.2770  0.3132  0.3132  0.3440  0.3440
  0.3227  0.3638  0.4222  0.4222  0.4047  0.4047

  free energy =  -0.144033459518E+04  energy without entropy=  -0.144027246270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0821
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4951: real time    3.4954
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6273: real time    3.6725

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3544152E-03  (-0.4697938E-03)
 number of electron     895.9999831 magnetization 
 augmentation part      199.4957049 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.1977  2.0388  2.0388  1.8111  1.8111  1.3944  1.3944  1.1766  1.1766  1.0711
  1.0711  0.7889  0.7889  0.8292  0.7552  0.7552  0.6433  0.6433  0.4214  0.4214
  0.4695  0.4695  0.5092  0.5092  0.3175  0.3175  0.2762  0.3503  0.3503  0.3268
  0.3268  0.4507  0.4507  0.4529  0.3673  0.4125  0.4125

  free energy =  -0.144033494959E+04  energy without entropy=  -0.144027272245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3214(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0787
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2458: real time    2.2460
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3099: real time    2.3528

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1198851E-04  (-0.5283838E-04)
 number of electron     895.9999831 magnetization 
 augmentation part      199.4957049 magnetization 

  free energy =  -0.144033496158E+04  energy without entropy=  -0.144027286465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.18449-16928.34625-17323.79562   -37.06218  -196.20074  -422.89931
  Hartree  2519.61350  2805.06429  2463.20236   -55.36003  -197.18640  -354.70591
  E(xc)   -3986.57658 -3987.81575 -3987.12356    -1.38349     0.68993    -0.12009
  Local    2366.19455  1816.43616  2552.28595    96.91279   398.59512   774.57021
  n-local -2660.79786 -2660.79786 -2660.79786     0.00000     0.00000     0.00000
  augment  1410.07818  1410.07818  1410.07818     0.00000     0.00000     0.00000
  Kinetic 10474.63428 10485.29488 10487.23857     2.09315    -5.91560     0.37150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.66990   -35.71784   -34.54347     5.20025    -0.01769    -2.78360
  in kB     -31.02127   -25.37246   -24.53824     3.69404    -0.01257    -1.97735
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -8.37 kB
  Total+kin.   -13.124      -6.643      -5.355       3.417      -1.254       0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.33496158 eV

  energy  without entropy=    -1440.27286465  energy(sigma->0) =    -1440.31426261
 
 d Force =-0.3084448E+00[-0.444E+00,-0.173E+00]  d Energy =-0.3089648E+00 0.520E-03
 d Force = 0.5966883E+01[ 0.373E+01, 0.821E+01]  d Ewald  = 0.5967371E+01-0.489E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.334962  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.936274 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5482: real time    0.6483
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4640.34       4586.77

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5451: real time   15.9039


--------------------------------------- Iteration   3215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0928
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7080: real time    3.7084
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8404: real time    3.8914

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3456375E+00  (-0.5480769E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.5158437 magnetization 

  free energy =  -0.143998931207E+04  energy without entropy=  -0.143992499703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0815
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6544: real time    3.6547
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.7854: real time    3.8321

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8360089E-02  (-0.9104401E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.5087186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.2044  1.9737  1.9737  1.9905  1.9905  1.3229  1.3229  1.4156  1.4156  1.1776
  1.1776  0.8736  0.8736  0.7929  0.7929  0.7696  0.6693  0.6693  0.4271  0.4271
  0.5343  0.5343  0.5355  0.4488  0.4488  0.3394  0.3394  0.2614  0.4370  0.4370
  0.3036  0.3528  0.3528  0.4249  0.4249  0.3770  0.3770  0.3546  0.3546

  free energy =  -0.143999767216E+04  energy without entropy=  -0.143993337148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.1008
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    3.4569: real time    3.4573
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6025: real time    3.6528

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3376776E-03  (-0.4794053E-03)
 number of electron     895.9999702 magnetization 
 augmentation part      199.5093296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8319
  2.1936  2.1148  2.1148  2.0071  1.5366  1.5366  1.2950  1.2950  1.3049  1.3049
  0.8643  0.8643  0.7592  0.7592  0.6844  0.6844  0.4769  0.4769  0.5377  0.5377
  0.4193  0.4193  0.5301  0.2512  0.3414  0.3414  0.4642  0.4642  0.2946  0.3347
  0.3347  0.3706  0.3706  0.4010  0.4300

  free energy =  -0.143999800983E+04  energy without entropy=  -0.143993369522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3215(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0827
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.3018: real time    2.3020
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3763: real time    2.4137

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1569906E-04  (-0.6324692E-04)
 number of electron     895.9999702 magnetization 
 augmentation part      199.5093296 magnetization 

  free energy =  -0.143999802553E+04  energy without entropy=  -0.143993349133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5700: real time    0.5703
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17201.88225-16915.67679-17331.64152   -43.86773  -182.12655  -430.85481
  Hartree  2510.07359  2812.95557  2457.85312   -59.56774  -185.85149  -362.13403
  E(xc)   -3987.04162 -3988.21326 -3987.57551    -1.36630     0.91090    -0.12992
  Local    2387.31747  1796.51616  2565.79626   107.88058   372.27455   789.88312
  n-local -2661.65703 -2661.65703 -2661.65703     0.00000     0.00000     0.00000
  augment  1410.11691  1410.11691  1410.11691     0.00000     0.00000     0.00000
  Kinetic 10475.95558 10486.45437 10489.32498     1.85730    -5.40159    -0.01091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.74883   -35.13556   -33.41428     4.93611    -0.19418    -3.24656
  in kB     -30.36698   -24.95883   -23.73611     3.50641    -0.13794    -2.30622
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -7.76 kB
  Total+kin.   -12.271      -6.434      -4.568       3.155      -1.230       0.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.99802553 eV

  energy  without entropy=    -1439.93349133  energy(sigma->0) =    -1439.97651413
 
 d Force =-0.3364903E+00[-0.470E+00,-0.203E+00]  d Energy =-0.3369361E+00 0.446E-03
 d Force = 0.5874006E+01[ 0.364E+01, 0.811E+01]  d Ewald  = 0.5874393E+01-0.387E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1389


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.998026  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.599338 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5449: real time    0.6538
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4639.22       4585.78

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5959: real time   15.9988


--------------------------------------- Iteration   3216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0693
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6876: real time    3.6879
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8187: real time    3.8487

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3678271E+00  (-0.5306661E-02)
 number of electron     895.9999612 magnetization 
 augmentation part      199.5235385 magnetization 

  free energy =  -0.143963018270E+04  energy without entropy=  -0.143956917226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0947
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6008: real time    3.6017
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7417: real time    3.7917

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8366036E-02  (-0.9119184E-02)
 number of electron     895.9999612 magnetization 
 augmentation part      199.5241081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8331
  2.1973  2.1205  2.1205  1.7071  1.7071  1.4170  1.4170  1.5102  1.5102  1.2826
  0.9162  0.9162  0.7993  0.7993  0.6427  0.6427  0.6747  0.6747  0.6609  0.4161
  0.4161  0.5205  0.5205  0.2472  0.3982  0.3982  0.2985  0.3250  0.3250  0.4259
  0.4259  0.3541  0.3541  0.4642  0.3962  0.3962  0.4263

  free energy =  -0.143963854874E+04  energy without entropy=  -0.143957775508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0958
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3798: real time    3.3801
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5302: real time    3.5732

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3483387E-03  (-0.4960679E-03)
 number of electron     895.9999612 magnetization 
 augmentation part      199.5241326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8295
  2.2149  2.0908  2.0908  1.7654  1.7654  1.3971  1.3971  1.4835  1.4835  1.2099
  0.9322  0.9322  0.9814  0.8559  0.6883  0.6883  0.6448  0.6265  0.6265  0.4134
  0.4134  0.4716  0.4716  0.5258  0.5258  0.2535  0.3250  0.3250  0.2979  0.4354
  0.4354  0.3467  0.3467  0.4069  0.4069  0.3866  0.4302  0.4302

  free energy =  -0.143963889708E+04  energy without entropy=  -0.143957798049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3216(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0836
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2866: real time    2.2871
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3484: real time    2.3981

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1232578E-04  (-0.5734960E-04)
 number of electron     895.9999612 magnetization 
 augmentation part      199.5241326 magnetization 

  free energy =  -0.143963890940E+04  energy without entropy=  -0.143957800614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5612: real time    0.5620
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.77938-16902.46981-17338.73114   -51.20050  -169.09998  -436.95641
  Hartree  2499.90815  2821.29656  2452.99575   -63.99770  -175.25796  -368.40692
  E(xc)   -3987.53161 -3988.64869 -3988.04387    -1.33009     1.13889    -0.15177
  Local    2410.30153  1775.70001  2578.25725   119.51526   347.61927   802.33694
  n-local -2662.57683 -2662.57683 -2662.57683     0.00000     0.00000     0.00000
  augment  1410.15952  1410.15952  1410.15952     0.00000     0.00000     0.00000
  Kinetic 10477.54713 10487.75361 10491.31066     1.68044    -4.82346    -0.43751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.60297   -34.41712   -32.26015     4.66741    -0.42324    -3.61567
  in kB     -29.55301   -24.44848   -22.91626     3.31554    -0.30065    -2.56842
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -7.05 kB
  Total+kin.   -11.261      -6.126      -3.760       2.895      -1.235      -0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.63890940 eV

  energy  without entropy=    -1439.57800614  energy(sigma->0) =    -1439.61860832
 
 d Force =-0.3586858E+00[-0.490E+00,-0.227E+00]  d Energy =-0.3591161E+00 0.430E-03
 d Force = 0.5779264E+01[ 0.355E+01, 0.801E+01]  d Ewald  = 0.5779571E+01-0.307E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1954


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.638909  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.240222 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5456: real time    0.7073
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4638.09       4585.64

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4152: real time   15.9546


--------------------------------------- Iteration   3217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1303
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    3.7343: real time    3.7346
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8647: real time    3.9566

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3831762E+00  (-0.4180678E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5435284 magnetization 

  free energy =  -0.143925572083E+04  energy without entropy=  -0.143920430299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0790
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6335: real time    3.6338
       DOS:  cpu time    0.0019: real time    1.9364
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7730: real time    5.7413

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7059764E-02  (-0.7806137E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5417981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8338
  2.1358  2.1358  1.8528  1.6760  1.6760  1.6311  1.3549  1.3549  1.2035  1.2035
  1.0574  0.8245  0.8245  0.7831  0.7831  0.5256  0.5256  0.5528  0.5528  0.4191
  0.4191  0.5868  0.5592  0.4512  0.4512  0.2860  0.2937  0.3364  0.3364  0.3760
  0.3760  0.3777  0.3777  0.4226  0.4617

  free energy =  -0.143926278059E+04  energy without entropy=  -0.143921153022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.4635
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4896: real time    3.4900
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6213: real time    4.0484

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2747360E-03  (-0.5032398E-03)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5415091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8345
  2.1644  2.1644  1.8613  1.6937  1.6613  1.6613  1.3700  1.3700  1.2555  1.2555
  1.1547  0.9792  0.8898  0.7378  0.7378  0.5322  0.5322  0.6186  0.4433  0.4433
  0.5451  0.4926  0.4926  0.4878  0.4878  0.2865  0.3034  0.3034  0.3719  0.3719
  0.3431  0.3431  0.4338  0.4338  0.4031  0.4155

  free energy =  -0.143926305533E+04  energy without entropy=  -0.143921199608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3217(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.1023
    SETDIJ:  cpu time    0.0253: real time    0.0263
     EDDAV:  cpu time    2.4017: real time    2.4019
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4900: real time    2.5329

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.1253453E-04  (-0.7124766E-04)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5415091 magnetization 

  free energy =  -0.143926304280E+04  energy without entropy=  -0.143921175835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5684: real time    0.5688
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.80019-16888.84407-17345.01858   -58.97305  -157.21709  -441.07687
  Hartree  2489.19492  2829.41590  2448.54496   -68.95980  -165.31124  -373.38732
  E(xc)   -3988.03875 -3989.11133 -3988.52638    -1.26953     1.37573    -0.18566
  Local    2434.92562  1754.72639  2589.60786   132.04687   324.66730   811.64888
  n-local -2663.51778 -2663.51778 -2663.51778     0.00000     0.00000     0.00000
  augment  1410.23113  1410.23113  1410.23113     0.00000     0.00000     0.00000
  Kinetic 10479.38460 10489.18184 10493.16190     1.54583    -4.21028    -0.90969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.25194   -33.54940   -31.14838     4.39032    -0.69559    -3.91065
  in kB     -28.59330   -23.83209   -22.12650     3.11870    -0.49412    -2.77797
  external pressure =      -24.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -6.26 kB
  Total+kin.   -10.112      -5.705      -2.977       2.638      -1.264      -0.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.26304280 eV

  energy  without entropy=    -1439.21175835  energy(sigma->0) =    -1439.24594798
 
 d Force =-0.3753472E+00[-0.505E+00,-0.245E+00]  d Energy =-0.3758666E+00 0.519E-03
 d Force = 0.5682232E+01[ 0.345E+01, 0.791E+01]  d Ewald  = 0.5682467E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1445


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.263043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.864355 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5487: real time    0.6433
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4641.19       4582.55

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7377: real time   18.5021


--------------------------------------- Iteration   3218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.1189
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7042: real time    3.7047
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8392: real time    3.9153

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3968454E+00  (-0.5216057E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.5644660 magnetization 

  free energy =  -0.143886620993E+04  energy without entropy=  -0.143883016755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0844
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6644: real time    3.6647
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7959: real time    3.8440

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8092370E-02  (-0.8690090E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.5628935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8301
  2.1777  2.1777  1.8824  1.6572  1.6572  1.5476  1.5476  1.5432  1.3015  1.3015
  1.1185  1.0950  0.8732  0.7380  0.7380  0.5921  0.5921  0.5425  0.5425  0.4787
  0.4787  0.5859  0.4972  0.4972  0.4891  0.4891  0.4400  0.4400  0.3813  0.3813
  0.3108  0.3108  0.2926  0.3114  0.3594  0.3594  0.4018  0.4124

  free energy =  -0.143887430230E+04  energy without entropy=  -0.143883829914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0694
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3780: real time    3.3783
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5089: real time    3.5437

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3072821E-03  (-0.4582493E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.5624863 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8305
  2.1869  2.1869  1.8794  1.6688  1.6688  1.5569  1.5569  1.5964  1.3942  1.3942
  1.0999  1.0449  0.8830  0.6984  0.6984  0.7344  0.7344  0.5333  0.5333  0.5622
  0.5622  0.5929  0.4770  0.4770  0.3784  0.3784  0.3002  0.3002  0.2959  0.2959
  0.4500  0.4500  0.3905  0.3905  0.3738  0.3738  0.4673  0.4050  0.4206

  free energy =  -0.143887460958E+04  energy without entropy=  -0.143883853285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3218(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0708
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1968: real time    2.1971
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2614: real time    2.2962

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1908356E-04  (-0.5270233E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.5624863 magnetization 

  free energy =  -0.143887462866E+04  energy without entropy=  -0.143883869632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5667: real time    0.5669
    STRESS:  cpu time    0.2115: real time    0.2115
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.84277-16874.93877-17350.46766   -67.09327  -146.56186  -443.10543
  Hartree  2477.37140  2837.21610  2444.94095   -74.34194  -156.29172  -376.67403
  E(xc)   -3988.55582 -3989.59079 -3989.01309    -1.18253     1.61530    -0.23335
  Local    2461.62705  1733.78320  2599.35294   145.29378   303.79876   817.26075
  n-local -2664.45934 -2664.45934 -2664.45934     0.00000     0.00000     0.00000
  augment  1410.33565  1410.33565  1410.33565     0.00000     0.00000     0.00000
  Kinetic 10481.48571 10490.72568 10494.86214     1.44567    -3.57525    -1.41127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.66960   -32.55975   -30.07989     4.12171    -1.01478    -4.16333
  in kB     -27.46927   -23.12909   -21.36750     2.92789    -0.72085    -2.95745
  external pressure =      -23.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.41 kB
  Total+kin.    -8.808      -5.188      -2.221       2.400      -1.324      -0.565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.87462866 eV

  energy  without entropy=    -1438.83869632  energy(sigma->0) =    -1438.86265121
 
 d Force =-0.3881060E+00[-0.518E+00,-0.258E+00]  d Energy =-0.3884141E+00 0.308E-03
 d Force = 0.5586272E+01[ 0.336E+01, 0.781E+01]  d Ewald  = 0.5586471E+01-0.199E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1569


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.874629  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.475941 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5432: real time    0.6776
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4639.78       4580.72

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4239: real time   15.9089


--------------------------------------- Iteration   3219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7107: real time    3.7111
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8431: real time    3.8741

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4074559E+00  (-0.6088770E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.5862749 magnetization 

  free energy =  -0.143846715369E+04  energy without entropy=  -0.143845007436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0805
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5640: real time    3.5644
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6988: real time    3.7428

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9150531E-02  (-0.9872944E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.5790375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8332
  2.1094  2.1094  1.8847  1.7545  1.7545  1.5710  1.5710  1.6770  1.2132  1.2132
  0.7972  0.7972  0.8707  0.8707  0.6749  0.6749  0.6374  0.5499  0.5499  0.4139
  0.4139  0.2770  0.2770  0.2812  0.5165  0.5165  0.3887  0.3887  0.4077  0.4077
  0.3746  0.3746  0.4344  0.4344  0.4046  0.4046

  free energy =  -0.143847630423E+04  energy without entropy=  -0.143845946435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0757
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5477: real time    3.5484
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6939: real time    3.7200

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3784280E-03  (-0.5766395E-03)
 number of electron     895.9999947 magnetization 
 augmentation part      199.5814622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8281
  2.1134  2.1134  1.8869  1.8057  1.8057  1.5793  1.5793  1.6255  1.2130  1.2130
  0.7982  0.7982  0.8377  0.8377  0.7403  0.7403  0.6489  0.4896  0.4896  0.5146
  0.5146  0.5465  0.4165  0.4165  0.4913  0.4913  0.2729  0.2814  0.2814  0.4079
  0.4079  0.3868  0.3868  0.3626  0.3626  0.3886  0.3932

  free energy =  -0.143847668265E+04  energy without entropy=  -0.143845975132E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3219(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0756
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2629: real time    2.2633
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3350: real time    2.3671

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2564222E-04  (-0.6148440E-04)
 number of electron     895.9999947 magnetization 
 augmentation part      199.5814622 magnetization 

  free energy =  -0.143847670830E+04  energy without entropy=  -0.143845988927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5710: real time    0.5711
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.77854-16860.90955-17355.05316   -75.46861  -137.20654  -442.94921
  Hartree  2465.89046  2845.32883  2441.70602   -79.88117  -148.15107  -378.41696
  E(xc)   -3989.08931 -3990.10228 -3989.51459    -1.07220     1.85934    -0.29713
  Local    2488.91197  1712.45502  2608.06920   158.89055   285.08434   819.24780
  n-local -2665.32623 -2665.32623 -2665.32623     0.00000     0.00000     0.00000
  augment  1410.42270  1410.42270  1410.42270     0.00000     0.00000     0.00000
  Kinetic 10483.69856 10492.28036 10496.32497     1.38455    -2.98312    -1.91670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.90186   -31.48263   -29.00258     3.85312    -1.39705    -4.33220
  in kB     -26.21354   -22.36395   -20.60222     2.73710    -0.99241    -3.07741
  external pressure =      -23.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -4.48 kB
  Total+kin.    -7.388      -4.597      -1.454       2.178      -1.430      -0.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.47670830 eV

  energy  without entropy=    -1438.45988927  energy(sigma->0) =    -1438.47110195
 
 d Force =-0.3978565E+00[-0.527E+00,-0.268E+00]  d Energy =-0.3979204E+00 0.638E-04
 d Force = 0.5492329E+01[ 0.328E+01, 0.771E+01]  d Ewald  = 0.5492524E+01-0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1304


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.476708  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.078021 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5387: real time    0.6689
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36841.64 KBytes
  max/ min on nodes  :       4642.45       4578.75

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5513: real time   15.9358


--------------------------------------- Iteration   3220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0905
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7091: real time    3.7095
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8405: real time    3.8927

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4162023E+00  (-0.6808410E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6015633 magnetization 

  free energy =  -0.143806048034E+04  energy without entropy=  -0.143806437544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0738
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5324: real time    3.5328
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6680: real time    3.7056

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1035121E-01  (-0.1102205E-01)
 number of electron     895.9999980 magnetization 
 augmentation part      199.5983753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8231
  2.1147  2.1147  1.8751  1.8108  1.8108  1.6563  1.6563  1.6095  1.1666  1.1666
  1.0237  1.0237  0.8356  0.8356  0.7201  0.7201  0.6616  0.6616  0.4010  0.4010
  0.5421  0.5421  0.2437  0.5437  0.5437  0.2855  0.2855  0.4326  0.4326  0.4010
  0.4010  0.4519  0.4350  0.4350  0.3853  0.3853  0.3654  0.3654  0.3579

  free energy =  -0.143807083155E+04  energy without entropy=  -0.143807485647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0812
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3830: real time    3.3833
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5156: real time    3.5615

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4150770E-03  (-0.5853344E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.5997888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8271
  2.1138  1.9860  1.9860  1.7120  1.7120  1.7185  1.7185  1.2411  1.1835  1.1835
  0.8533  0.8533  0.7256  0.7256  0.7955  0.4217  0.4217  0.6149  0.4955  0.4955
  0.5389  0.5389  0.2570  0.4489  0.4489  0.3801  0.3801  0.2934  0.3607  0.3607
  0.4339  0.4339  0.3663  0.3663  0.3828

  free energy =  -0.143807124663E+04  energy without entropy=  -0.143807520581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3220(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0723
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2863: real time    2.2866
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3517: real time    2.3871

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3748258E-04  (-0.6055132E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.5997888 magnetization 

  free energy =  -0.143807128411E+04  energy without entropy=  -0.143807525657E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.45083-16846.92317-17358.76166   -84.00433  -129.21106  -440.53623
  Hartree  2453.98642  2853.08428  2439.10863   -85.42916  -141.09577  -378.60169
  E(xc)   -3989.63651 -3990.63610 -3990.02881    -0.93535     2.10326    -0.37800
  Local    2517.24092  1691.45469  2615.26038   172.60059   268.79679   817.46891
  n-local -2666.08459 -2666.08459 -2666.08459     0.00000     0.00000     0.00000
  augment  1410.49171  1410.49171  1410.49171     0.00000     0.00000     0.00000
  Kinetic 10486.02358 10493.82152 10497.62070     1.34695    -2.43045    -2.42040
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.06078   -30.42314   -28.02512     3.57869    -1.83723    -4.46740
  in kB     -24.90572   -21.61133   -19.90787     2.54215    -1.30509    -3.17346
  external pressure =      -22.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -3.56 kB
  Total+kin.    -5.934      -4.002      -0.754       1.972      -1.581      -0.883


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07128411 eV

  energy  without entropy=    -1438.07525657  energy(sigma->0) =    -1438.07260826
 
 d Force =-0.4053331E+00[-0.536E+00,-0.275E+00]  d Energy =-0.4054242E+00 0.910E-04
 d Force = 0.5394273E+01[ 0.318E+01, 0.761E+01]  d Ewald  = 0.5394526E+01-0.253E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1223


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.071284  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.672597 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5331: real time    0.7200
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4645.55       4581.98

    ORTHCH:  cpu time    0.2551: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3354: real time   15.8036


--------------------------------------- Iteration   3221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0985
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7250: real time    3.7254
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8582: real time    3.9168

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4212918E+00  (-0.5055026E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6193619 magnetization 

  free energy =  -0.143764995482E+04  energy without entropy=  -0.143767408140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0712
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.5755: real time    3.5759
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0071: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7083: real time    3.7440

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8774737E-02  (-0.9368616E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6165825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8239
  2.1277  1.9766  1.9766  1.7305  1.7305  1.7117  1.7117  1.3364  1.3364  1.1990
  0.9157  0.9157  0.7731  0.7731  0.7988  0.4230  0.4230  0.6026  0.6026  0.6450
  0.5382  0.5382  0.2592  0.2689  0.3776  0.3776  0.3935  0.3935  0.4408  0.4408
  0.3671  0.3671  0.3615  0.3615  0.4318  0.4278  0.4278

  free energy =  -0.143765872955E+04  energy without entropy=  -0.143768300133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0942
    SETDIJ:  cpu time    0.0243: real time    0.0254
     EDDAV:  cpu time    3.4138: real time    3.4148
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5458: real time    3.6074

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3443120E-03  (-0.4692899E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6167062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8242
  2.1252  1.9947  1.9947  1.7695  1.7695  1.6769  1.6769  1.2899  1.2899  1.2344
  1.0549  1.0549  0.6678  0.6678  0.8109  0.7651  0.7651  0.4053  0.4053  0.6465
  0.5623  0.5623  0.4154  0.4154  0.3870  0.3870  0.2805  0.2932  0.3198  0.3198
  0.4504  0.4504  0.4084  0.4084  0.3542  0.4222  0.4222  0.3965

  free energy =  -0.143765907386E+04  energy without entropy=  -0.143768345252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3221(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.0881
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    2.2199: real time    2.2203
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3027: real time    2.3339

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2483619E-04  (-0.4409691E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6167062 magnetization 

  free energy =  -0.143765909870E+04  energy without entropy=  -0.143768345059E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.68222-16833.15490-17361.58555   -92.60686  -122.62058  -435.81711
  Hartree  2441.91128  2860.70724  2436.89213   -91.21777  -135.07583  -376.97909
  E(xc)   -3990.18257 -3991.18000 -3990.54736    -0.77756     2.34463    -0.47628
  Local    2546.30368  1670.85921  2621.30899   186.58496   254.95048   811.61668
  n-local -2666.77808 -2666.77808 -2666.77808     0.00000     0.00000     0.00000
  augment  1410.55711  1410.55711  1410.55711     0.00000     0.00000     0.00000
  Kinetic 10488.42138 10495.35230 10498.80175     1.31767    -1.92796    -2.88391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.08091   -29.26859   -26.98249     3.30044    -2.32927    -4.53971
  in kB     -23.49929   -20.79119   -19.16723     2.34450    -1.65462    -3.22482
  external pressure =      -21.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -2.58 kB
  Total+kin.    -4.403      -3.321      -0.003       1.783      -1.776      -0.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.65909870 eV

  energy  without entropy=    -1437.68345059  energy(sigma->0) =    -1437.66721600
 
 d Force =-0.4121286E+00[-0.544E+00,-0.281E+00]  d Energy =-0.4121854E+00 0.568E-04
 d Force = 0.5286661E+01[ 0.308E+01, 0.750E+01]  d Ewald  = 0.5286995E+01-0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.659099  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.260411 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5384: real time    0.6501
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4647.94       4583.11

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3805: real time   15.7678


--------------------------------------- Iteration   3222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0790
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7170: real time    3.7173
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.8895

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4281571E+00  (-0.4965700E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6368261 magnetization 

  free energy =  -0.143723091680E+04  energy without entropy=  -0.143727345691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0900
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5767: real time    3.5771
       DOS:  cpu time    0.0024: real time    0.0033
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7238: real time    3.7644

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8996331E-02  (-0.9542715E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6353808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8211
  2.3105  1.9589  1.8147  1.6686  1.6686  1.5182  1.5182  1.2347  1.2347  1.0035
  1.0035  0.9156  0.7181  0.7181  0.8405  0.6002  0.6002  0.6387  0.3857  0.3857
  0.4857  0.4857  0.4040  0.4040  0.2654  0.2869  0.4289  0.4289  0.3338  0.3811
  0.3811  0.3693  0.4536  0.4536  0.4388

  free energy =  -0.143723991313E+04  energy without entropy=  -0.143728231150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0673
    SETDIJ:  cpu time    0.0242: real time    0.0251
     EDDAV:  cpu time    3.4464: real time    3.4468
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5781: real time    3.6104

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3579121E-03  (-0.4847667E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6362172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.2623  1.9807  1.6173  1.6173  1.6677  1.6180  1.6180  1.2739  1.2739  1.1090
  1.0578  1.0578  0.7310  0.7310  0.7566  0.6214  0.6214  0.3974  0.3974  0.5942
  0.5942  0.4358  0.4358  0.2616  0.3935  0.3935  0.2939  0.4559  0.4559  0.4295
  0.4295  0.3374  0.3374  0.3821  0.4089  0.4089

  free energy =  -0.143724027104E+04  energy without entropy=  -0.143728282845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3222(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1476: real time    2.1478
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2229: real time    2.2505

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1788970E-04  (-0.4869549E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6362172 magnetization 

  free energy =  -0.143724028893E+04  energy without entropy=  -0.143728280572E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5688: real time    0.5698
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0647: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.27559-16819.78532-17363.52574  -101.18858  -117.46564  -428.76780
  Hartree  2430.03655  2867.37052  2435.42081   -97.02812  -130.25734  -373.61215
  E(xc)   -3990.72019 -3991.72690 -3991.06665    -0.60004     2.57630    -0.59226
  Local    2575.45038  1651.61740  2625.70974   200.55399   243.77231   801.69494
  n-local -2667.37243 -2667.37243 -2667.37243     0.00000     0.00000     0.00000
  augment  1410.62693  1410.62693  1410.62693     0.00000     0.00000     0.00000
  Kinetic 10490.84613 10496.85776 10499.90283     1.28400    -1.44969    -3.28359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.03971   -28.04351   -25.93599     3.02125    -2.82406    -4.56086
  in kB     -22.04931   -19.92094   -18.42384     2.14617    -2.00609    -3.23985
  external pressure =      -20.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -1.56 kB
  Total+kin.    -2.853      -2.569       0.754       1.617      -1.982      -1.028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.24028893 eV

  energy  without entropy=    -1437.28280572  energy(sigma->0) =    -1437.25446119
 
 d Force =-0.4189330E+00[-0.552E+00,-0.286E+00]  d Energy =-0.4188098E+00-0.123E-03
 d Force = 0.5163778E+01[ 0.296E+01, 0.737E+01]  d Ewald  = 0.5164205E+01-0.428E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.240289  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.841602 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5433: real time    0.6140
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4650.05       4580.16

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3652: real time   15.6700


--------------------------------------- Iteration   3223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0910
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7274: real time    3.7278
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0625: real time    0.0627
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8598: real time    3.9137

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4348665E+00  (-0.4927839E-02)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6560879 magnetization 

  free energy =  -0.143680540451E+04  energy without entropy=  -0.143686229708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0945
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.5798: real time    3.5802
       DOS:  cpu time    0.0022: real time    0.0043
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7319: real time    3.7734

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8598804E-02  (-0.9230653E-02)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6534952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.1584  2.1584  1.7476  1.7476  1.5861  1.5861  1.4178  1.4178  1.2899  1.2899
  1.3085  1.1068  0.7156  0.7156  0.7580  0.6775  0.6775  0.6214  0.6214  0.3933
  0.3933  0.4778  0.4778  0.4327  0.4327  0.2714  0.2714  0.2900  0.4644  0.4644
  0.4354  0.4354  0.3872  0.3872  0.3632  0.3632  0.4025  0.4366

  free energy =  -0.143681400332E+04  energy without entropy=  -0.143687122502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0918
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4644: real time    3.4647
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5974: real time    3.6518

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3789294E-03  (-0.4598212E-03)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6541742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8265
  2.1484  2.1484  1.5779  1.5779  1.8062  1.7124  1.4174  1.4174  1.4668  1.4668
  1.2104  1.2104  0.7077  0.7077  0.6523  0.6523  0.7624  0.7080  0.7080  0.5952
  0.5952  0.3934  0.3934  0.3849  0.3849  0.4497  0.4497  0.2897  0.3018  0.3018
  0.4310  0.4310  0.3747  0.3747  0.4444  0.4114  0.4114  0.3519  0.4027

  free energy =  -0.143681438225E+04  energy without entropy=  -0.143687160261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3223(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0779
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    2.2389: real time    2.2395
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3193: real time    2.3447

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1508865E-04  (-0.4836859E-04)
 number of electron     895.9999747 magnetization 
 augmentation part      199.6541742 magnetization 

  free energy =  -0.143681439734E+04  energy without entropy=  -0.143687168814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5554: real time    0.5558
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.01666-16806.99881-17364.58819  -109.66905  -113.76333  -419.39278
  Hartree  2417.89656  2873.67330  2434.58778  -102.98218  -126.44777  -368.53218
  E(xc)   -3991.24778 -3992.27098 -3991.58703    -0.40583     2.79651    -0.72694
  Local    2604.96635  1633.31580  2628.58120   214.56574   235.05938   787.72415
  n-local -2667.94987 -2667.94987 -2667.94987     0.00000     0.00000     0.00000
  augment  1410.68566  1410.68566  1410.68566     0.00000     0.00000     0.00000
  Kinetic 10493.27972 10498.34549 10501.00613     1.22931    -0.97723    -3.59864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.01749   -26.83089   -24.89580     2.73799    -3.33244    -4.52639
  in kB     -20.61281   -19.05954   -17.68493     1.94495    -2.36723    -3.21536
  external pressure =      -19.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -0.55 kB
  Total+kin.    -1.343      -1.803       1.511       1.471      -2.209      -1.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.81439734 eV

  energy  without entropy=    -1436.87168814  energy(sigma->0) =    -1436.83349427
 
 d Force =-0.4259857E+00[-0.560E+00,-0.292E+00]  d Energy =-0.4258916E+00-0.941E-04
 d Force = 0.5016507E+01[ 0.281E+01, 0.722E+01]  d Ewald  = 0.5017046E+01-0.539E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.814397  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.415710 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5519: real time    0.6712
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4647.52       4580.30

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4713: real time   15.9056


--------------------------------------- Iteration   3224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1186
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7261: real time    3.7269
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8557: real time    3.9367

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4428559E+00  (-0.5570602E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6751115 magnetization 

  free energy =  -0.143637152633E+04  energy without entropy=  -0.143643876024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0797
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5790: real time    3.5795
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0068: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7114: real time    3.7562

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9471607E-02  (-0.1017369E-01)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6724776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.1380  2.0219  2.0219  1.7186  1.7186  1.4638  1.4638  1.3967  1.3967  1.0518
  0.9481  0.9481  0.6342  0.6342  0.6906  0.6906  0.6440  0.6440  0.6201  0.4080
  0.4080  0.4133  0.4133  0.5026  0.5026  0.2724  0.3171  0.3171  0.3312  0.4097
  0.4097  0.3900  0.3900  0.3667  0.3896  0.4210

  free energy =  -0.143638099794E+04  energy without entropy=  -0.143644839512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0821
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.4020: real time    3.4024
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5328: real time    3.5807

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3831889E-03  (-0.5541736E-03)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6719171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8192
  2.1120  2.0333  2.0333  1.7080  1.7080  1.4736  1.4736  1.4307  1.4307  1.0543
  1.0090  1.0090  0.7067  0.7067  0.6717  0.6717  0.6636  0.6636  0.6188  0.4346
  0.4346  0.4927  0.4927  0.2387  0.3784  0.3784  0.4214  0.4214  0.4561  0.4561
  0.3907  0.3907  0.3258  0.3258  0.3313  0.3810  0.3810

  free energy =  -0.143638138112E+04  energy without entropy=  -0.143644867242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3224(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0705
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2749: real time    2.2753
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3497: real time    2.3736

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2228202E-04  (-0.5725354E-04)
 number of electron     895.9999825 magnetization 
 augmentation part      199.6719171 magnetization 

  free energy =  -0.143638140341E+04  energy without entropy=  -0.143644873146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5531: real time    0.5537
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0032
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.68210-16794.97803-17364.78512  -117.97919  -111.51571  -407.72714
  Hartree  2406.00930  2879.56306  2434.16989  -108.72851  -123.82141  -361.54961
  E(xc)   -3991.76614 -3992.81587 -3992.11120    -0.20096     2.99895    -0.88062
  Local    2634.20789  1616.18815  2630.20269   228.16846   228.99611   769.56130
  n-local -2668.51222 -2668.51222 -2668.51222     0.00000     0.00000     0.00000
  augment  1410.71150  1410.71150  1410.71150     0.00000     0.00000     0.00000
  Kinetic 10495.64438 10499.81141 10502.07468     1.15199    -0.49160    -3.81300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.01888   -25.66349   -23.88127     2.41179    -3.83365    -4.40907
  in kB     -19.19309   -18.23027   -16.96425     1.71323    -2.72327    -3.13202
  external pressure =      -18.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      0.44 kB
  Total+kin.     0.122      -1.046       2.254       1.317      -2.444      -0.960


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.38140341 eV

  energy  without entropy=    -1436.44873146  energy(sigma->0) =    -1436.40384609
 
 d Force =-0.4329764E+00[-0.569E+00,-0.297E+00]  d Energy =-0.4329939E+00 0.176E-04
 d Force = 0.4841054E+01[ 0.263E+01, 0.705E+01]  d Ewald  = 0.4841701E+01-0.646E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1340


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.381403  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.982716 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5399: real time    0.6704
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4649.48       4585.36

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4131: real time   15.8690


--------------------------------------- Iteration   3225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.1164
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.7225: real time    3.7229
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8572: real time    3.9340

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4496673E+00  (-0.5123645E-02)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6915814 magnetization 

  free energy =  -0.143593171378E+04  energy without entropy=  -0.143600345968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1069
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6075: real time    3.6080
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7414: real time    3.8096

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9180165E-02  (-0.9828990E-02)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6876420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8244
  2.1160  2.1160  1.9669  1.9669  1.7106  1.7106  1.4191  1.4191  1.3885  1.1177
  1.1177  1.1057  0.7294  0.7294  0.6846  0.6846  0.7263  0.7263  0.5557  0.5557
  0.6232  0.3929  0.3929  0.4084  0.4084  0.2552  0.2552  0.3050  0.4250  0.4250
  0.4107  0.4107  0.4685  0.4685  0.3387  0.3818  0.3818  0.3979  0.4558

  free energy =  -0.143594089395E+04  energy without entropy=  -0.143601263558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.1253
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3334: real time    3.3337
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4923: real time    3.5565

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3549756E-03  (-0.4864470E-03)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6892519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.1406  2.1406  1.9149  1.9149  1.6576  1.6576  1.1875  1.1875  1.0861  1.0861
  1.0200  0.7841  0.7841  0.6819  0.6750  0.6750  0.4922  0.4922  0.5275  0.5275
  0.4574  0.4574  0.5206  0.2973  0.2973  0.4724  0.4231  0.4231  0.4256  0.4256
  0.3793  0.3793  0.3452  0.3452  0.3636

  free energy =  -0.143594124892E+04  energy without entropy=  -0.143601299557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3225(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0712
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2042: real time    2.2044
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2797: real time    2.3039

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3404135E-04  (-0.4906415E-04)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6892519 magnetization 

  free energy =  -0.143594128296E+04  energy without entropy=  -0.143601300711E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17354.04262-16783.90085-17364.13574  -126.06349  -110.70993  -393.83784
  Hartree  2394.72556  2884.46754  2434.46144  -114.44525  -122.36608  -352.90628
  E(xc)   -3992.26684 -3993.34865 -3992.63342     0.01159     3.18076    -1.04516
  Local    2662.53189  1601.03955  2630.25707   241.53177   225.57748   747.54177
  n-local -2669.09550 -2669.09550 -2669.09550     0.00000     0.00000     0.00000
  augment  1410.72292  1410.72292  1410.72292     0.00000     0.00000     0.00000
  Kinetic 10497.96001 10501.26075 10503.18573     1.04752     0.01947    -3.93975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.09606   -24.48572   -22.86897     2.08213    -4.29830    -4.18726
  in kB     -17.82719   -17.39363   -16.24516     1.47906    -3.05333    -2.97445
  external pressure =      -17.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      1.42 kB
  Total+kin.     1.504      -0.257       3.000       1.180      -2.666      -0.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.94128296 eV

  energy  without entropy=    -1436.01300711  energy(sigma->0) =    -1435.96519101
 
 d Force =-0.4397489E+00[-0.577E+00,-0.303E+00]  d Energy =-0.4401204E+00 0.372E-03
 d Force = 0.4633409E+01[ 0.242E+01, 0.685E+01]  d Ewald  = 0.4634144E+01-0.735E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1339


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.941283  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.542596 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5428: real time    0.7733
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4651.59       4585.78

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3538: real time   15.9446


--------------------------------------- Iteration   3226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0816
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7524: real time    3.7527
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8825: real time    3.9253

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4556378E+00  (-0.4794464E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.7085408 magnetization 

  free energy =  -0.143548561109E+04  energy without entropy=  -0.143555494936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0859
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6334: real time    3.6342
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7637: real time    3.8146

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9097234E-02  (-0.9705230E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.7065463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.1083  2.1083  1.9975  1.9975  1.6438  1.6438  1.1912  1.1912  1.1073  1.1073
  1.0880  0.8905  0.8905  0.9063  0.6564  0.6564  0.5193  0.5193  0.6449  0.6449
  0.5724  0.4359  0.4359  0.3926  0.3926  0.3053  0.3053  0.4303  0.4303  0.4553
  0.3254  0.3627  0.3627  0.3945  0.3945  0.3778  0.4037

  free energy =  -0.143549470832E+04  energy without entropy=  -0.143556444485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0697
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3535: real time    3.3538
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4840: real time    3.5188

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3711071E-03  (-0.5073485E-03)
 number of electron     896.0000048 magnetization 
 augmentation part      199.7072275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  2.1231  2.1231  1.9558  1.9558  1.6467  1.6467  1.3773  1.3773  1.1447  1.0530
  1.0530  0.9029  0.9029  0.7041  0.7041  0.7941  0.6377  0.6377  0.5063  0.5063
  0.5142  0.5142  0.2513  0.3639  0.3639  0.4073  0.4073  0.5289  0.2942  0.4831
  0.4226  0.4226  0.3625  0.3625  0.3511  0.3999  0.3999  0.3786

  free energy =  -0.143549507943E+04  energy without entropy=  -0.143556475610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3226(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2373: real time    2.2375
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3113: real time    2.3344

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3227397E-04  (-0.5276364E-04)
 number of electron     896.0000048 magnetization 
 augmentation part      199.7072275 magnetization 

  free energy =  -0.143549511170E+04  energy without entropy=  -0.143556477407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17369.86886-16773.93690-17362.66753  -133.87999  -111.32121  -377.82607
  Hartree  2384.16040  2888.65362  2435.12009  -120.10026  -122.03342  -342.56033
  E(xc)   -3992.74292 -3993.86147 -3993.14492     0.22435     3.33838    -1.21937
  Local    2689.65387  1587.76679  2629.15122   254.57223   224.74685   721.68457
  n-local -2669.70072 -2669.70072 -2669.70072     0.00000     0.00000     0.00000
  augment  1410.73108  1410.73108  1410.73108     0.00000     0.00000     0.00000
  Kinetic 10500.21528 10502.69620 10504.36558     0.93562     0.56583    -3.98084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.18336   -23.28289   -21.77668     1.75196    -4.70357    -3.90205
  in kB     -16.46849   -16.53919   -15.46924     1.24452    -3.34122    -2.77185
  external pressure =      -16.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      2.41 kB
  Total+kin.     2.850       0.575       3.808       1.059      -2.862      -0.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.49511170 eV

  energy  without entropy=    -1435.56477407  energy(sigma->0) =    -1435.51833249
 
 d Force =-0.4457036E+00[-0.583E+00,-0.308E+00]  d Energy =-0.4461713E+00 0.468E-03
 d Force = 0.4393149E+01[ 0.218E+01, 0.661E+01]  d Ewald  = 0.4393965E+01-0.816E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.495112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.096424 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5405: real time    0.6109
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4652.58       4586.06

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4152: real time   15.7274


--------------------------------------- Iteration   3227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0814
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7948: real time    3.7951
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9247: real time    3.9673

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4606511E+00  (-0.6018949E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7274453 magnetization 

  free energy =  -0.143503442837E+04  energy without entropy=  -0.143509555237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0794
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6050: real time    3.6054
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7462: real time    3.7786

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1015721E-01  (-0.1076657E-01)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7262699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8264
  2.1024  2.0312  2.0312  1.8908  1.6277  1.6277  1.4030  1.4030  1.0674  1.0674
  0.9651  0.8141  0.8141  0.6154  0.6154  0.6649  0.6649  0.5468  0.5468  0.2161
  0.4072  0.4072  0.5037  0.5037  0.4870  0.4870  0.2877  0.4168  0.4168  0.3954
  0.3954  0.3360  0.3656  0.3993  0.3993

  free energy =  -0.143504458558E+04  energy without entropy=  -0.143510588328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0862
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4048: real time    3.4051
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5489: real time    3.5847

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4363353E-03  (-0.5420841E-03)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7259481 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  2.1166  2.0749  2.0749  1.8919  1.6119  1.6119  1.4753  1.4753  1.1129  1.1129
  0.9590  0.8272  0.8272  0.6484  0.6484  0.6120  0.6120  0.5021  0.5021  0.6601
  0.6463  0.2633  0.2633  0.3847  0.3847  0.5030  0.4837  0.4837  0.3171  0.3838
  0.3838  0.4110  0.4110  0.3650  0.3960  0.3960

  free energy =  -0.143504502191E+04  energy without entropy=  -0.143510635360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3227(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0701
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2455: real time    2.2457
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3099: real time    2.3440

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4407120E-04  (-0.5769901E-04)
 number of electron     896.0000111 magnetization 
 augmentation part      199.7259481 magnetization 

  free energy =  -0.143504506599E+04  energy without entropy=  -0.143510637619E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.93677-16765.24312-17360.41648  -141.40288  -113.31189  -359.82777
  Hartree  2374.24200  2891.77656  2436.73970  -125.54448  -122.75249  -330.52837
  E(xc)   -3993.18325 -3994.34683 -3993.63491     0.43253     3.46873    -1.39977
  Local    2715.50697  1576.94868  2626.38270   267.10271   226.39338   692.15743
  n-local -2670.40115 -2670.40115 -2670.40115     0.00000     0.00000     0.00000
  augment  1410.75362  1410.75362  1410.75362     0.00000     0.00000     0.00000
  Kinetic 10502.38894 10504.13243 10505.61951     0.82336     1.14728    -3.95313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.26111   -22.01129   -20.58849     1.41123    -5.05499    -3.55162
  in kB     -15.10300   -15.63590   -14.62520     1.00248    -3.59085    -2.52292
  external pressure =      -15.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      3.45 kB
  Total+kin.     4.173       1.481       4.687       0.944      -3.036      -0.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.04506599 eV

  energy  without entropy=    -1435.10637619  energy(sigma->0) =    -1435.06550272
 
 d Force =-0.4497430E+00[-0.588E+00,-0.312E+00]  d Energy =-0.4500457E+00 0.303E-03
 d Force = 0.4122463E+01[ 0.191E+01, 0.634E+01]  d Ewald  = 0.4123318E+01-0.855E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1137


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.045066  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.646379 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5419: real time    0.6525
    FEWALD:  cpu time    0.0089: real time    0.0094

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4652.44       4585.36

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5061: real time   15.8579


--------------------------------------- Iteration   3228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0848
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7782: real time    3.7786
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9082: real time    3.9545

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4601951E+00  (-0.5091971E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7471863 magnetization 

  free energy =  -0.143458482681E+04  energy without entropy=  -0.143463273096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0753
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5897: real time    3.5900
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7313: real time    3.7600

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9115235E-02  (-0.9705591E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7454950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8336
  2.1278  2.0938  2.0938  1.9295  1.6215  1.6215  1.5053  1.5053  1.1393  1.1393
  0.7898  0.7898  0.9872  0.8959  0.8959  0.6332  0.6332  0.6740  0.6740  0.5453
  0.5453  0.2799  0.2799  0.3853  0.3853  0.5085  0.5085  0.5156  0.5156  0.3108
  0.3921  0.3921  0.3851  0.3851  0.4111  0.4111  0.3550  0.4166

  free energy =  -0.143459394205E+04  energy without entropy=  -0.143464191186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0765
    SETDIJ:  cpu time    0.0270: real time    0.0280
     EDDAV:  cpu time    3.4423: real time    3.4426
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5756: real time    3.6174

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3965473E-03  (-0.4960846E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7446882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8337
  2.1461  2.0882  2.0882  2.0120  1.6132  1.6132  1.5216  1.5216  1.1544  1.1544
  0.7929  0.7929  1.0258  0.9597  0.9597  0.6431  0.6431  0.6701  0.6701  0.5738
  0.5738  0.4852  0.4852  0.2686  0.2686  0.5137  0.4993  0.4993  0.3166  0.3906
  0.3906  0.3572  0.3572  0.4086  0.4086  0.4375  0.4079  0.4079  0.3948

  free energy =  -0.143459433860E+04  energy without entropy=  -0.143464236714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3228(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0695
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2573: real time    2.2575
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3205: real time    2.3551

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2514698E-04  (-0.5348279E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.7446882 magnetization 

  free energy =  -0.143459436374E+04  energy without entropy=  -0.143464237318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17399.03538-16757.96333-17357.42456  -148.62036  -116.63369  -340.01528
  Hartree  2365.20339  2894.59036  2438.64277  -130.74733  -124.49730  -317.25677
  E(xc)   -3993.59205 -3994.80248 -3994.10939     0.62818     3.57379    -1.57711
  Local    2739.58169  1567.90056  2622.57148   279.08823   230.48055   659.59808
  n-local -2671.14935 -2671.14935 -2671.14935     0.00000     0.00000     0.00000
  augment  1410.76305  1410.76305  1410.76305     0.00000     0.00000     0.00000
  Kinetic 10504.42723 10505.47686 10506.97321     0.75465     1.75158    -3.87473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43290   -20.81580   -19.36426     1.10337    -5.32507    -3.12580
  in kB     -13.80432   -14.78667   -13.75556     0.78379    -3.78270    -2.22044
  external pressure =      -14.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      4.45 kB
  Total+kin.     5.403       2.360       5.595       0.859      -3.170       0.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.59436374 eV

  energy  without entropy=    -1434.64237318  energy(sigma->0) =    -1434.61036689
 
 d Force =-0.4506161E+00[-0.589E+00,-0.313E+00]  d Energy =-0.4507022E+00 0.862E-04
 d Force = 0.3826001E+01[ 0.161E+01, 0.604E+01]  d Ewald  = 0.3826886E+01-0.885E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.594364  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.195676 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5365: real time    0.6351
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4652.58       4580.44

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4916: real time   15.8437


--------------------------------------- Iteration   3229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0722
    SETDIJ:  cpu time    0.0256: real time    0.0269
     EDDAV:  cpu time    3.7749: real time    3.7753
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9044: real time    3.9387

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4562636E+00  (-0.5350886E-02)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7645209 magnetization 

  free energy =  -0.143413807504E+04  energy without entropy=  -0.143416997739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0809
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6410: real time    3.6414
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8167

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9411940E-02  (-0.1007164E-01)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7636299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8383
  2.1325  2.1325  1.9396  1.6971  1.6971  1.6218  1.6218  1.4002  1.2124  1.0720
  1.0720  0.8342  0.8342  0.7580  0.7580  0.5948  0.5948  0.5014  0.5014  0.5810
  0.5810  0.2490  0.2668  0.4643  0.4643  0.3553  0.3553  0.3789  0.3789  0.3736
  0.3736  0.4967  0.4967  0.4822  0.4822  0.4237

  free energy =  -0.143414748698E+04  energy without entropy=  -0.143417950352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0987
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5184: real time    3.5187
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6478: real time    3.7126

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3631748E-03  (-0.5780195E-03)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7619997 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8391
  2.1666  2.1666  1.9418  1.7242  1.7242  1.5978  1.5978  1.3965  1.3965  1.0878
  1.0878  0.8276  0.8276  0.8944  0.5900  0.5900  0.7111  0.4982  0.4982  0.5845
  0.5845  0.2562  0.2727  0.5004  0.5004  0.5444  0.5206  0.3528  0.3528  0.3765
  0.3765  0.4357  0.4357  0.4219  0.4219  0.3918  0.3918

  free energy =  -0.143414785016E+04  energy without entropy=  -0.143417987698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3229(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0687: real time    0.1031
    SETDIJ:  cpu time    0.0249: real time    0.0260
     EDDAV:  cpu time    2.3912: real time    2.3915
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4869: real time    2.5222

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1725493E-05  (-0.7848815E-04)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7619997 magnetization 

  free energy =  -0.143414785188E+04  energy without entropy=  -0.143417984361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17411.97090-16752.22338-17353.74279  -155.53202  -121.22798  -318.59672
  Hartree  2356.97228  2895.72479  2441.35116  -135.95456  -127.37870  -302.36621
  E(xc)   -3993.97447 -3995.23114 -3994.57114     0.80764     3.64940    -1.74621
  Local    2761.66858  1562.09852  2617.17634   290.81440   237.07856   623.78621
  n-local -2671.98359 -2671.98359 -2671.98359     0.00000     0.00000     0.00000
  augment  1410.72210  1410.72210  1410.72210     0.00000     0.00000     0.00000
  Kinetic 10506.31670 10506.72560 10508.43119     0.72637     2.36733    -3.77220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.88078   -19.79858   -18.24821     0.86183    -5.51138    -2.69513
  in kB     -12.70176   -14.06409   -12.96277     0.61221    -3.91506    -1.91451
  external pressure =      -13.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      5.33 kB
  Total+kin.     6.411       3.138       6.429       0.823      -3.264       0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.14785188 eV

  energy  without entropy=    -1434.17984361  energy(sigma->0) =    -1434.15851579
 
 d Force =-0.4466896E+00[-0.584E+00,-0.310E+00]  d Energy =-0.4465119E+00-0.178E-03
 d Force = 0.3512801E+01[ 0.130E+01, 0.573E+01]  d Ewald  = 0.3513688E+01-0.887E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.147852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.749164 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5345: real time    0.6062
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4652.86       4578.47

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.7880: real time   16.1453


--------------------------------------- Iteration   3230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0800
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7758: real time    3.7764
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0599: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9064: real time    3.9489

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4453339E+00  (-0.4552282E-02)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7790087 magnetization 

  free energy =  -0.143370251629E+04  energy without entropy=  -0.143371853922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0843
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6112: real time    3.6115
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7406: real time    3.7903

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8444834E-02  (-0.9116223E-02)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7770669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8470
  2.0338  2.0338  2.0800  2.0800  1.6662  1.6662  1.6750  1.6750  1.2986  1.2986
  1.0638  1.0638  0.8173  0.8173  0.6011  0.6011  0.7319  0.5316  0.5316  0.6383
  0.6383  0.6275  0.2622  0.2622  0.3378  0.3378  0.4449  0.4449  0.5058  0.5058
  0.3724  0.3724  0.4943  0.4943  0.3778  0.4082  0.4082  0.4166  0.4166

  free energy =  -0.143371096113E+04  energy without entropy=  -0.143372719655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0934
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.3750: real time    3.3753
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5224: real time    3.5645

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3318098E-03  (-0.4937368E-03)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7780447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8362
  2.0832  2.0090  2.0090  1.8477  1.8477  1.5266  1.5266  1.2569  1.2569  0.8970
  0.8970  0.8912  0.8912  0.7308  0.7308  0.6339  0.6339  0.5166  0.5166  0.5169
  0.5169  0.2584  0.2959  0.2959  0.3943  0.3943  0.5436  0.4847  0.4847  0.4129
  0.4129  0.3549  0.3855  0.3855  0.4256

  free energy =  -0.143371129294E+04  energy without entropy=  -0.143372760501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3230(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0823
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2519: real time    2.2522
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3320: real time    2.3618

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2281121E-04  (-0.5639525E-04)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7780447 magnetization 

  free energy =  -0.143371131575E+04  energy without entropy=  -0.143372763166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17423.57130-16748.13268-17349.43019  -162.14904  -127.02569  -295.81040
  Hartree  2349.70132  2895.65673  2444.26415  -141.10371  -131.13439  -286.06616
  E(xc)   -3994.32875 -3995.63358 -3995.02297     0.96487     3.69975    -1.89945
  Local    2781.38125  1559.02992  2610.78274   302.19444   245.91857   585.15258
  n-local -2672.84555 -2672.84555 -2672.84555     0.00000     0.00000     0.00000
  augment  1410.61663  1410.61663  1410.61663     0.00000     0.00000     0.00000
  Kinetic 10508.03168 10507.87324 10510.03499     0.75497     2.95348    -3.67487
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.64620   -19.06677   -17.23168     0.66154    -5.58828    -2.29830
  in kB     -11.82476   -13.54424   -12.24066     0.46993    -3.96968    -1.63262
  external pressure =      -12.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      6.03 kB
  Total+kin.     7.171       3.739       7.192       0.812      -3.300       0.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.71131575 eV

  energy  without entropy=    -1433.72763166  energy(sigma->0) =    -1433.71675438
 
 d Force =-0.4365220E+00[-0.572E+00,-0.301E+00]  d Energy =-0.4365361E+00 0.141E-04
 d Force = 0.3195844E+01[ 0.989E+00, 0.540E+01]  d Ewald  = 0.3196719E+01-0.875E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.711316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.312628 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5387: real time    0.6258
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4656.09       4579.59

    ORTHCH:  cpu time    0.2634: real time    0.2634
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4716: real time   15.8189


--------------------------------------- Iteration   3231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0747
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7933: real time    3.7936
       DOS:  cpu time    0.0020: real time    0.0046
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9233: real time    3.9600

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4302279E+00  (-0.5231154E-02)
 number of electron     896.0000482 magnetization 
 augmentation part      199.7917102 magnetization 

  free energy =  -0.143328106504E+04  energy without entropy=  -0.143328432852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0805
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6244: real time    3.6248
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.8000

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8896688E-02  (-0.9584378E-02)
 number of electron     896.0000481 magnetization 
 augmentation part      199.7941740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8352
  2.0661  2.0661  1.9718  1.9718  1.6514  1.6514  1.5007  1.5007  0.9385  0.9385
  1.1020  0.9986  0.9986  0.7511  0.7172  0.6086  0.6086  0.5264  0.5264  0.6182
  0.6182  0.4744  0.4744  0.2503  0.4988  0.4988  0.5008  0.5008  0.2961  0.3497
  0.3497  0.4068  0.4068  0.3538  0.3838  0.3838  0.4437

  free energy =  -0.143328996173E+04  energy without entropy=  -0.143329338694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5105: real time    3.5109
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6408: real time    3.6744

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3716868E-03  (-0.5421270E-03)
 number of electron     896.0000481 magnetization 
 augmentation part      199.7927046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8321
  2.1153  2.1153  2.0114  2.0114  1.6745  1.6745  1.4566  1.4566  1.1117  1.0002
  1.0002  0.9216  0.9216  0.6995  0.6995  0.7587  0.5702  0.5702  0.6050  0.6050
  0.6908  0.4421  0.4421  0.2605  0.5345  0.2988  0.4351  0.4351  0.3368  0.3368
  0.3931  0.3931  0.4762  0.4762  0.4647  0.3941  0.4151  0.4151

  free energy =  -0.143329033342E+04  energy without entropy=  -0.143329364724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3231(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2484: real time    2.2487
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3124: real time    2.3470

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1651209E-04  (-0.5804669E-04)
 number of electron     896.0000481 magnetization 
 augmentation part      199.7927046 magnetization 

  free energy =  -0.143329034993E+04  energy without entropy=  -0.143329369510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0500
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17433.68923-16745.78101-17344.55467  -168.48948  -133.94998  -271.92015
  Hartree  2343.75877  2894.64292  2447.60791  -146.01607  -135.75386  -268.80098
  E(xc)   -3994.63670 -3995.98524 -3995.43831     1.09646     3.72416    -2.03147
  Local    2798.40097  1558.76601  2603.42319   313.10636   256.90219   544.41816
  n-local -2673.75710 -2673.75710 -2673.75710     0.00000     0.00000     0.00000
  augment  1410.52007  1410.52007  1410.52007     0.00000     0.00000     0.00000
  Kinetic 10509.56873 10508.88739 10511.75031     0.84511     3.47557    -3.62042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.46598   -18.33844   -16.08007     0.54237    -5.60192    -1.95485
  in kB     -10.98638   -13.02686   -11.42261     0.38528    -3.97937    -1.38865
  external pressure =      -11.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      6.76 kB
  Total+kin.     7.872       4.363       8.051       0.847      -3.311       1.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29034993 eV

  energy  without entropy=    -1433.29369510  energy(sigma->0) =    -1433.29146499
 
 d Force =-0.4204427E+00[-0.556E+00,-0.285E+00]  d Energy =-0.4209658E+00 0.523E-03
 d Force = 0.2890184E+01[ 0.693E+00, 0.509E+01]  d Ewald  = 0.2890999E+01-0.816E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1555


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0054
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.290350  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.891663 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5413: real time    0.6725
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4659.33       4578.19

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5960: real time   16.0233


--------------------------------------- Iteration   3232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0690
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8099: real time    3.8102
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9403: real time    3.9702

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4099316E+00  (-0.6784569E-02)
 number of electron     896.0000569 magnetization 
 augmentation part      199.8100261 magnetization 

  free energy =  -0.143288040179E+04  energy without entropy=  -0.143287543625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0871
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5731: real time    3.5734
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7136: real time    3.7568

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9574219E-02  (-0.1029056E-01)
 number of electron     896.0000569 magnetization 
 augmentation part      199.8082684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8279
  2.1555  2.1555  2.0410  2.0410  1.6287  1.2983  1.2983  1.1520  1.1520  1.0260
  0.8640  0.8640  0.7085  0.7085  0.7652  0.6949  0.6949  0.5088  0.5088  0.5360
  0.5360  0.4862  0.4862  0.3036  0.3036  0.2840  0.4279  0.4279  0.5037  0.4540
  0.4540  0.3854  0.3854  0.3691  0.3691

  free energy =  -0.143288997600E+04  energy without entropy=  -0.143288524328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0750
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4750: real time    3.4753
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6064: real time    3.6455

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4426631E-03  (-0.5791429E-03)
 number of electron     896.0000569 magnetization 
 augmentation part      199.8094139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8245
  2.1738  2.1738  2.1483  1.8951  1.6015  1.2678  1.2678  1.2023  1.2023  1.0355
  0.8912  0.8912  0.8141  0.8141  0.7907  0.6542  0.6542  0.5179  0.5179  0.6043
  0.6043  0.2519  0.5338  0.3901  0.3901  0.4606  0.4606  0.3269  0.3405  0.3405
  0.4334  0.4334  0.3984  0.3984  0.4012  0.4012

  free energy =  -0.143289041867E+04  energy without entropy=  -0.143288570297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3232(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0739
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3765: real time    2.3767
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4407: real time    2.4785

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1854110E-04  (-0.6679711E-04)
 number of electron     896.0000569 magnetization 
 augmentation part      199.8094139 magnetization 

  free energy =  -0.143289043721E+04  energy without entropy=  -0.143288571565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5567: real time    0.5591
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17442.20610-16745.24259-17339.19138  -174.57305  -141.91497  -247.21287
  Hartree  2338.90855  2892.40648  2451.51629  -150.65932  -141.13781  -250.79015
  E(xc)   -3994.89420 -3996.28553 -3995.81205     1.19772     3.72409    -2.14421
  Local    2812.77691  1561.59152  2594.99602   323.54494   269.85271   502.03126
  n-local -2674.67143 -2674.67143 -2674.67143     0.00000     0.00000     0.00000
  augment  1410.41933  1410.41933  1410.41933     0.00000     0.00000     0.00000
  Kinetic 10510.90217 10509.77476 10513.52851     0.99908     3.92969    -3.58516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.39625   -17.63895   -14.84618     0.50938    -5.54628    -1.70113
  in kB     -10.22649   -12.52997   -10.54611     0.36184    -3.93985    -1.20841
  external pressure =      -11.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      7.48 kB
  Total+kin.     8.478       4.989       8.966       0.927      -3.296       1.338


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.89043721 eV

  energy  without entropy=    -1432.88571565  energy(sigma->0) =    -1432.88886335
 
 d Force =-0.3993003E+00[-0.534E+00,-0.264E+00]  d Energy =-0.3999127E+00 0.612E-03
 d Force = 0.2614413E+01[ 0.430E+00, 0.480E+01]  d Ewald  = 0.2615182E+01-0.768E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.890437  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.491750 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5403: real time    0.6606
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4655.11       4577.62

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6562: real time   16.0816


--------------------------------------- Iteration   3233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0928
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7610: real time    3.7614
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8892: real time    3.9433

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3831873E+00  (-0.6354216E-02)
 number of electron     896.0000598 magnetization 
 augmentation part      199.8220600 magnetization 

  free energy =  -0.143250723136E+04  energy without entropy=  -0.143250021041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0842
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5695: real time    3.5698
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7030: real time    3.7492

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9614768E-02  (-0.1025677E-01)
 number of electron     896.0000598 magnetization 
 augmentation part      199.8201804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8307
  2.2152  2.2152  2.2276  1.7352  1.7352  1.3867  1.3867  1.1719  1.1719  1.0290
  1.0290  0.9542  0.9542  0.8468  0.8468  0.7514  0.7514  0.6375  0.6375  0.5353
  0.5353  0.2475  0.4532  0.4532  0.4674  0.4674  0.4845  0.4845  0.3998  0.3998
  0.4090  0.4090  0.3285  0.3285  0.3289  0.3988  0.3988  0.3545

  free energy =  -0.143251684612E+04  energy without entropy=  -0.143250998705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0838
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5094: real time    3.5097
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6402: real time    3.6880

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4065121E-03  (-0.5482024E-03)
 number of electron     896.0000598 magnetization 
 augmentation part      199.8218627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8239
  2.2438  2.1991  2.1991  1.7207  1.7207  1.3893  1.3893  1.3568  1.0838  1.0838
  1.0720  0.9358  0.9358  0.8595  0.8595  0.7550  0.7550  0.6161  0.6161  0.5022
  0.5022  0.5156  0.5156  0.4710  0.4710  0.5095  0.2689  0.4088  0.4088  0.3479
  0.3479  0.4563  0.4271  0.4271  0.3288  0.3288  0.3759  0.3759  0.3525

  free energy =  -0.143251725264E+04  energy without entropy=  -0.143251024908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3233(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0777
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2937: real time    2.2940
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3581: real time    2.3997

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3312450E-04  (-0.5423640E-04)
 number of electron     896.0000598 magnetization 
 augmentation part      199.8218627 magnetization 

  free energy =  -0.143251728576E+04  energy without entropy=  -0.143251030982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5594: real time    0.5600
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17449.03323-16746.57312-17333.42038  -180.41832  -150.82993  -221.98940
  Hartree  2335.34072  2889.20332  2455.69603  -155.18125  -147.35380  -231.83373
  E(xc)   -3995.10236 -3996.53713 -3996.14176     1.26695     3.69507    -2.23032
  Local    2824.18563  1567.23767  2585.82101   333.68777   284.77973   458.07104
  n-local -2675.57326 -2675.57326 -2675.57326     0.00000     0.00000     0.00000
  augment  1410.31617  1410.31617  1410.31617     0.00000     0.00000     0.00000
  Kinetic 10512.00411 10510.50097 10515.26644     1.20323     4.30160    -3.59772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.49370   -17.05686   -13.66722     0.55837    -5.40733    -1.58012
  in kB      -9.58536   -12.11648    -9.70862     0.39665    -3.84114    -1.12245
  external pressure =      -10.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      8.11 kB
  Total+kin.     8.953       5.554       9.836       1.044      -3.245       1.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.51728576 eV

  energy  without entropy=    -1432.51030982  energy(sigma->0) =    -1432.51496045
 
 d Force =-0.3728290E+00[-0.507E+00,-0.238E+00]  d Energy =-0.3731514E+00 0.322E-03
 d Force = 0.2386296E+01[ 0.218E+00, 0.455E+01]  d Ewald  = 0.2386986E+01-0.690E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1263


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.517286  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.118598 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5437: real time    0.6553
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4655.81       4577.62

    ORTHCH:  cpu time    0.2704: real time    0.2704
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5784: real time   15.9920


--------------------------------------- Iteration   3234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0688
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7510: real time    3.7514
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8816: real time    3.9107

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3520549E+00  (-0.6910829E-02)
 number of electron     896.0000546 magnetization 
 augmentation part      199.8333081 magnetization 

  free energy =  -0.143216519773E+04  energy without entropy=  -0.143216083118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5988: real time    3.5991
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7280: real time    3.7659

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1034874E-01  (-0.1108083E-01)
 number of electron     896.0000546 magnetization 
 augmentation part      199.8319272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8259
  2.2211  2.1385  2.1385  1.7758  1.7758  1.4080  1.4080  1.1687  1.1687  1.1216
  1.1216  0.7561  0.7561  0.7511  0.7511  0.6564  0.6564  0.5488  0.5488  0.6015
  0.4533  0.4533  0.2490  0.2490  0.4335  0.4335  0.4889  0.4889  0.3923  0.3923
  0.3228  0.4223  0.4003  0.3608  0.3608  0.3573

  free energy =  -0.143217554647E+04  energy without entropy=  -0.143217115793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.1135
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5230: real time    3.5233
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6647: real time    3.7316

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4260885E-03  (-0.5733991E-03)
 number of electron     896.0000546 magnetization 
 augmentation part      199.8322656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8246
  2.2159  2.1727  2.1727  1.7978  1.7978  1.4172  1.4172  1.1735  1.1735  1.1063
  1.1063  0.8299  0.8299  0.7008  0.7008  0.7418  0.7418  0.5542  0.5542  0.4761
  0.4761  0.2037  0.5997  0.4165  0.4165  0.4681  0.4681  0.4217  0.4217  0.3199
  0.3199  0.4116  0.3881  0.3881  0.3565  0.3767  0.3767

  free energy =  -0.143217597256E+04  energy without entropy=  -0.143217161419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3234(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0820
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3198: real time    2.3200
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3817: real time    2.4292

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3359428E-04  (-0.5987614E-04)
 number of electron     896.0000546 magnetization 
 augmentation part      199.8322656 magnetization 

  free energy =  -0.143217600615E+04  energy without entropy=  -0.143217157230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17454.11393-16749.81005-17327.32880  -186.03789  -160.59969  -196.55566
  Hartree  2333.14335  2884.19276  2460.13638  -159.57423  -154.27319  -212.51743
  E(xc)   -3995.27072 -3996.73825 -3996.42642     1.30471     3.64340    -2.28704
  Local    2832.31694  1576.49970  2575.89292   343.53751   301.43346   413.44624
  n-local -2676.37091 -2676.37091 -2676.37091     0.00000     0.00000     0.00000
  augment  1410.17056  1410.17056  1410.17056     0.00000     0.00000     0.00000
  Kinetic 10512.93886 10511.05633 10516.94168     1.42788     4.56834    -3.63818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.81733   -16.63133   -12.61606     0.65799    -5.22768    -1.55208
  in kB      -9.10489   -11.81420    -8.96192     0.46741    -3.71352    -1.10253
  external pressure =       -9.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      8.63 kB
  Total+kin.     9.260       6.024      10.609       1.169      -3.189       1.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.17600615 eV

  energy  without entropy=    -1432.17157230  energy(sigma->0) =    -1432.17452820
 
 d Force =-0.3410531E+00[-0.475E+00,-0.207E+00]  d Energy =-0.3412796E+00 0.227E-03
 d Force = 0.2225596E+01[ 0.778E-01, 0.437E+01]  d Ewald  = 0.2226213E+01-0.617E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.176006  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.777319 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5342: real time    0.6588
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4653.28       4576.64

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6173: real time   16.0245


--------------------------------------- Iteration   3235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0892
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7902: real time    3.7905
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9198: real time    3.9695

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3146298E+00  (-0.6951836E-02)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8389273 magnetization 

  free energy =  -0.143186134277E+04  energy without entropy=  -0.143186201048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0781
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.6207: real time    3.6240
       DOS:  cpu time    0.0018: real time    0.0043
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7565: real time    3.7987

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9918441E-02  (-0.1055378E-01)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8421724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.2040  2.1331  2.1331  1.8240  1.8240  1.4360  1.4360  1.1774  1.1774  1.1745
  1.1745  0.9218  0.9218  0.7686  0.7686  0.7402  0.7402  0.5676  0.5676  0.5904
  0.5904  0.1620  0.4176  0.4176  0.5382  0.4396  0.4396  0.4888  0.4888  0.2733
  0.3017  0.4258  0.4258  0.3954  0.3954  0.3569  0.3569  0.3437  0.3849

  free energy =  -0.143187126121E+04  energy without entropy=  -0.143187218426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.1017
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4411: real time    3.4422
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5829: real time    3.6402

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4253253E-03  (-0.5396361E-03)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8406983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8162
  2.1414  2.1414  2.1224  1.6691  1.5503  1.4055  1.4055  1.2727  1.2727  0.9766
  0.9098  0.9098  0.6924  0.6924  0.1069  0.6556  0.6556  0.6426  0.6426  0.4463
  0.4463  0.4195  0.4195  0.3218  0.3218  0.5023  0.5023  0.4640  0.4640  0.4777
  0.3971  0.3971  0.3551  0.3551  0.4103

  free energy =  -0.143187168654E+04  energy without entropy=  -0.143187261219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3235(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0761
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3363: real time    2.3366
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4007: real time    2.4409

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3510644E-04  (-0.5817652E-04)
 number of electron     896.0000351 magnetization 
 augmentation part      199.8406983 magnetization 

  free energy =  -0.143187172164E+04  energy without entropy=  -0.143187267830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.42131-16754.97710-17321.00457  -191.43650  -171.12708  -171.21679
  Hartree  2332.25973  2878.21350  2464.84051  -163.87822  -161.75591  -192.95384
  E(xc)   -3995.38534 -3996.87961 -3996.64965     1.31414     3.56696    -2.31687
  Local    2837.34524  1588.68720  2565.40660   353.20987   319.58021   368.51235
  n-local -2677.09353 -2677.09353 -2677.09353     0.00000     0.00000     0.00000
  augment  1410.02507  1410.02507  1410.02507     0.00000     0.00000     0.00000
  Kinetic 10513.69251 10511.43544 10518.45725     1.64096     4.73475    -3.68392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.20910   -16.22050   -11.64980     0.85025    -5.00106    -1.65906
  in kB      -8.67284   -11.52237    -8.27553     0.60398    -3.55255    -1.17852
  external pressure =       -9.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      9.11 kB
  Total+kin.     9.516       6.499      11.314       1.329      -3.122       1.697


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.87172164 eV

  energy  without entropy=    -1431.87267830  energy(sigma->0) =    -1431.87204053
 
 d Force =-0.3039231E+00[-0.437E+00,-0.170E+00]  d Energy =-0.3042845E+00 0.361E-03
 d Force = 0.2149423E+01[ 0.251E-01, 0.427E+01]  d Ewald  = 0.2149961E+01-0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1538


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.871722  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.473034 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5323: real time    0.7201
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4653.98       4576.50

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6309: real time   16.1844


--------------------------------------- Iteration   3236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0925
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7924: real time    3.7929
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9216: real time    3.9758

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2738517E+00  (-0.8135103E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.8483887 magnetization 

  free energy =  -0.143159783484E+04  energy without entropy=  -0.143160420675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0865
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6095: real time    3.6098
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7438: real time    3.7894

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1114675E-01  (-0.1170919E-01)
 number of electron     896.0000046 magnetization 
 augmentation part      199.8477065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.1383  2.1383  2.1451  1.7900  1.4927  1.4588  1.4588  1.3125  1.3125  0.9389
  0.9389  0.9371  0.7026  0.7026  0.1049  0.7009  0.7009  0.5613  0.5613  0.6795
  0.6795  0.4278  0.4278  0.5239  0.5239  0.4506  0.4506  0.3136  0.3136  0.4136
  0.4136  0.4564  0.4564  0.3641  0.3641  0.3479  0.4091

  free energy =  -0.143160898159E+04  energy without entropy=  -0.143161542428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0743
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5168: real time    3.5197
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6578: real time    3.6886

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4843618E-03  (-0.6196276E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.8478513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.1796  2.1796  2.1430  1.7749  1.5039  1.4509  1.4509  1.3015  1.3015  0.9783
  0.9783  0.9391  0.7380  0.7380  0.7942  0.7942  0.1080  0.6079  0.6079  0.6072
  0.6072  0.4346  0.4346  0.4550  0.4550  0.3156  0.3156  0.5146  0.5146  0.4539
  0.4539  0.3965  0.3965  0.3487  0.3818  0.3818  0.4282  0.4282

  free energy =  -0.143160946596E+04  energy without entropy=  -0.143161586251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3236(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    2.2893: real time    2.2896
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3532: real time    2.3893

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4730712E-04  (-0.6515019E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.8478513 magnetization 

  free energy =  -0.143160951326E+04  energy without entropy=  -0.143161589116E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5604: real time    0.5610
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17458.95869-16762.08294-17314.53463  -196.60858  -182.31407  -146.26641
  Hartree  2332.13194  2871.00709  2469.90666  -167.95038  -169.61253  -173.23149
  E(xc)   -3995.45199 -3996.96321 -3996.80720     1.29466     3.46855    -2.32206
  Local    2839.72234  1603.92637  2554.25627   362.50737   338.91739   323.64091
  n-local -2677.67078 -2677.67078 -2677.67078     0.00000     0.00000     0.00000
  augment  1409.87352  1409.87352  1409.87352     0.00000     0.00000     0.00000
  Kinetic 10514.30864 10511.64608 10519.75573     1.83108     4.80459    -3.71584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.67650   -15.89534   -10.85191     1.07415    -4.73608    -1.89491
  in kB      -8.29449   -11.29139    -7.70874     0.76303    -3.36431    -1.34606
  external pressure =       -9.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      9.51 kB
  Total+kin.     9.722       6.922      11.890       1.478      -3.051       1.649


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.60951326 eV

  energy  without entropy=    -1431.61589116  energy(sigma->0) =    -1431.61163923
 
 d Force =-0.2617983E+00[-0.395E+00,-0.129E+00]  d Energy =-0.2622084E+00 0.410E-03
 d Force = 0.2172613E+01[ 0.741E-01, 0.427E+01]  d Ewald  = 0.2173050E+01-0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1510


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.609513  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.210826 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5304: real time    0.7064
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36881.44 KBytes
  max/ min on nodes  :       4657.92       4570.59

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6193: real time   16.1263


--------------------------------------- Iteration   3237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0872
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8245: real time    3.8249
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9527: real time    4.0029

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2259378E+00  (-0.6790960E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8513840 magnetization 

  free energy =  -0.143138352815E+04  energy without entropy=  -0.143139289401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0818
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6335: real time    3.6339
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7636: real time    3.8093

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1059083E-01  (-0.1118570E-01)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8510612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.1768  1.9493  1.8728  1.8728  1.5035  1.2283  1.2283  1.1008  1.1008  1.1382
  1.1382  0.8561  0.8561  0.1021  0.6055  0.6055  0.6374  0.6374  0.5266  0.5266
  0.6518  0.4938  0.4938  0.3817  0.3817  0.4861  0.4861  0.3517  0.3517  0.3165
  0.4142  0.3847  0.3847  0.3440  0.3440

  free energy =  -0.143139411899E+04  energy without entropy=  -0.143140349699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0542: real time    0.0913
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4498: real time    3.4502
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5976: real time    3.6360

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4964846E-03  (-0.5955717E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8516007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.1772  1.9237  1.8670  1.8670  1.4137  1.4137  1.2946  1.1155  1.1155  1.1356
  1.1356  0.8371  0.8371  0.6239  0.6239  0.1066  0.6904  0.6904  0.5328  0.5328
  0.6444  0.4506  0.4506  0.4203  0.4203  0.3398  0.3398  0.4950  0.4950  0.2925
  0.4492  0.4492  0.3509  0.3897  0.3719  0.3719

  free energy =  -0.143139461547E+04  energy without entropy=  -0.143140402206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3237(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0746
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3685: real time    2.3687
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4435: real time    2.4708

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5215065E-04  (-0.6534134E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8516007 magnetization 

  free energy =  -0.143139466762E+04  energy without entropy=  -0.143140405689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17458.75807-16771.12448-17308.00149  -201.53614  -194.06154  -121.98108
  Hartree  2333.74813  2862.74750  2474.63480  -171.84252  -177.96747  -153.87466
  E(xc)   -3995.47351 -3996.98686 -3996.89139     1.24806     3.34639    -2.30276
  Local    2838.53347  1622.16943  2543.35564   371.45849   359.41873   279.64704
  n-local -2678.14319 -2678.14319 -2678.14319     0.00000     0.00000     0.00000
  augment  1409.73050  1409.73050  1409.73050     0.00000     0.00000     0.00000
  Kinetic 10514.77799 10511.66788 10520.76173     1.97437     4.79528    -3.71726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.21615   -15.57070   -10.18489     1.30226    -4.46861    -2.22872
  in kB      -7.96749   -11.06077    -7.23492     0.92507    -3.17431    -1.58319
  external pressure =       -8.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      9.87 kB
  Total+kin.     9.886       7.348      12.363       1.595      -2.999       1.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.39466762 eV

  energy  without entropy=    -1431.40405689  energy(sigma->0) =    -1431.39779738
 
 d Force =-0.2146962E+00[-0.347E+00,-0.822E-01]  d Energy =-0.2148456E+00 0.149E-03
 d Force = 0.2307403E+01[ 0.236E+00, 0.438E+01]  d Ewald  = 0.2307724E+01-0.321E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.394668  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.995980 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5229: real time    0.6310
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36882.70 KBytes
  max/ min on nodes  :       4656.94       4572.42

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6973: real time   16.0757


--------------------------------------- Iteration   3238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1037
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7562: real time    3.7566
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8865: real time    3.9511

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1724722E+00  (-0.5716731E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8531088 magnetization 

  free energy =  -0.143122214328E+04  energy without entropy=  -0.143123031103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0808
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6088: real time    3.6091
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7511: real time    3.7845

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1013277E-01  (-0.1073376E-01)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8521033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.1195  2.1195  1.8300  1.8300  1.6676  1.3120  1.3120  1.1389  1.1389  1.1049
  1.1049  0.8605  0.8605  0.9067  0.9067  0.5918  0.5918  0.1415  0.6801  0.6801
  0.5620  0.5620  0.4651  0.4651  0.2473  0.3649  0.3649  0.4833  0.4833  0.4500
  0.4500  0.3354  0.3627  0.3627  0.4108  0.4108  0.3724  0.3724

  free energy =  -0.143123227605E+04  energy without entropy=  -0.143124025321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0977
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4154: real time    3.4158
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5579: real time    3.6090

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4428492E-03  (-0.5602133E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8516909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1941  1.9970  1.8509  1.8509  1.5775  1.4112  1.1992  1.1992  1.2367  1.2367
  0.9687  0.9687  0.9318  0.9318  0.9479  0.1763  0.6514  0.6514  0.5554  0.5554
  0.6027  0.6027  0.2367  0.5007  0.5007  0.4385  0.4385  0.3674  0.3674  0.4671
  0.4671  0.4336  0.4336  0.3621  0.3621  0.4065  0.3623  0.3623  0.3622

  free energy =  -0.143123271890E+04  energy without entropy=  -0.143124087726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3238(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.1143
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3269: real time    2.3271
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4075: real time    2.4690

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3036993E-04  (-0.5892229E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8516909 magnetization 

  free energy =  -0.143123274927E+04  energy without entropy=  -0.143124090737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17456.87839-16782.08328-17301.48061  -206.18838  -206.27447   -98.61310
  Hartree  2336.28402  2852.89975  2479.51509  -175.68286  -186.66402  -134.64523
  E(xc)   -3995.45472 -3996.96336 -3996.90536     1.17882     3.20702    -2.26120
  Local    2834.51603  1643.71666  2532.06249   380.19699   380.84888   236.53800
  n-local -2678.42988 -2678.42988 -2678.42988     0.00000     0.00000     0.00000
  augment  1409.57054  1409.57054  1409.57054     0.00000     0.00000     0.00000
  Kinetic 10515.10555 10511.53306 10521.42502     2.05549     4.70240    -3.68435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.91833   -15.38798    -9.87419     1.56006    -4.18018    -2.66589
  in kB      -7.75593   -10.93098    -7.01421     1.10820    -2.96943    -1.89373
  external pressure =       -8.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.07 kB
  Total+kin.     9.951       7.673      12.572       1.696      -2.951       1.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.23274927 eV

  energy  without entropy=    -1431.24090737  energy(sigma->0) =    -1431.23546863
 
 d Force =-0.1617865E+00[-0.293E+00,-0.306E-01]  d Energy =-0.1619184E+00 0.132E-03
 d Force = 0.2557753E+01[ 0.514E+00, 0.460E+01]  d Ewald  = 0.2557959E+01-0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1140


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.232749  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.834062 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5417: real time    0.7682
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4653.98       4569.47

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.5740: real time   16.0998


--------------------------------------- Iteration   3239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0829
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8229: real time    3.8231
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9531: real time    3.9980

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1146932E+00  (-0.6831380E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8492357 magnetization 

  free energy =  -0.143111802574E+04  energy without entropy=  -0.143112046356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0923
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6277: real time    3.6281
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7577: real time    3.8149

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1073034E-01  (-0.1133117E-01)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8514257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2297  2.0250  1.7557  1.7557  1.4245  1.4245  1.4414  1.2291  1.2291  1.0452
  0.9415  0.9415  0.8657  0.6991  0.6991  0.6075  0.6075  0.5998  0.5116  0.5116
  0.4306  0.4306  0.3790  0.3790  0.2485  0.5053  0.4791  0.4791  0.3113  0.3113
  0.3760  0.3760  0.4194  0.3552  0.3812  0.3812

  free energy =  -0.143112875607E+04  energy without entropy=  -0.143113115414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1848: real time    0.6817
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4137: real time    3.4140
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6922: real time    4.1900

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4836915E-03  (-0.5928824E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8513441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.2834  2.0254  1.7589  1.7589  1.4087  1.4087  1.2288  1.2288  1.3150  1.2146
  1.0269  1.0269  0.7828  0.7277  0.7277  0.6051  0.6051  0.6140  0.4769  0.4769
  0.5206  0.5206  0.2439  0.4259  0.4259  0.3681  0.3681  0.5284  0.5035  0.3100
  0.3100  0.3798  0.3798  0.4235  0.4235  0.3813  0.3813

  free energy =  -0.143112923976E+04  energy without entropy=  -0.143113178740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3239(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.0908
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3569: real time    2.3571
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4480: real time    2.4758

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4195406E-04  (-0.6428429E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.8513441 magnetization 

  free energy =  -0.143112928172E+04  energy without entropy=  -0.143113177244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0352: real time    0.0353
    FORNL :  cpu time    0.5477: real time    2.5324
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0629: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17453.40462-16794.92645-17295.03426  -210.52191  -218.86200   -76.38406
  Hartree  2340.06993  2841.79479  2484.24203  -179.16822  -195.58874  -116.05416
  E(xc)   -3995.38412 -3996.88491 -3996.83693     1.09077     3.05177    -2.19879
  Local    2827.52892  1668.29239  2520.86240   388.31854   402.97857   195.10082
  n-local -2678.61407 -2678.61407 -2678.61407     0.00000     0.00000     0.00000
  augment  1409.42140  1409.42140  1409.42140     0.00000     0.00000     0.00000
  Kinetic 10515.30672 10511.27296 10521.76473     2.05923     4.54244    -3.63062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.70732   -15.27536    -9.82617     1.77841    -3.87796    -3.16681
  in kB      -7.60603   -10.85098    -6.98010     1.26331    -2.75474    -2.24957
  external pressure =       -8.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.17 kB
  Total+kin.     9.976       7.941      12.583       1.735      -2.907       1.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.12928172 eV

  energy  without entropy=    -1431.13177244  energy(sigma->0) =    -1431.13011196
 
 d Force =-0.1032031E+00[-0.233E+00, 0.268E-01]  d Energy =-0.1034676E+00 0.264E-03
 d Force = 0.2922698E+01[ 0.906E+00, 0.494E+01]  d Ewald  = 0.2922782E+01-0.837E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1706


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.129282  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.730594 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5356: real time    0.7065
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4654.97       4569.75

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.8022: real time   18.7264


--------------------------------------- Iteration   3240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0684
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7862: real time    3.7866
       DOS:  cpu time    0.0020: real time    2.0797
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9173: real time    6.0227

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5045133E-01  (-0.6458939E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.8483224 magnetization 

  free energy =  -0.143107878843E+04  energy without entropy=  -0.143107221823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.3109
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.5800: real time    3.5804
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0633
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7107: real time    3.9886

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1004790E-01  (-0.1070125E-01)
 number of electron     895.9999990 magnetization 
 augmentation part      199.8451363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.2980  2.0442  1.7601  1.7601  1.3320  1.3320  1.4336  1.4336  1.3270  1.3270
  1.0370  1.0370  0.6733  0.6733  0.8193  0.7354  0.7354  0.6221  0.6221  0.5827
  0.5827  0.4522  0.4522  0.4835  0.4835  0.2649  0.2911  0.2911  0.3453  0.3453
  0.4047  0.4047  0.5132  0.5132  0.3963  0.3963  0.4046  0.4046  0.3504

  free energy =  -0.143108883633E+04  energy without entropy=  -0.143108227471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0770
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5120: real time    3.5124
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6444: real time    3.6855

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4657815E-03  (-0.6143647E-03)
 number of electron     895.9999990 magnetization 
 augmentation part      199.8460239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.1693  2.1693  1.6663  1.6663  1.5784  1.5784  1.3157  1.1903  1.1903  1.0314
  0.9452  0.9452  0.6889  0.6889  0.7001  0.6575  0.6575  0.5381  0.5381  0.4028
  0.4028  0.2440  0.4572  0.4572  0.2810  0.4393  0.4393  0.4798  0.3349  0.3770
  0.3770  0.3950  0.3950  0.4089  0.3810

  free energy =  -0.143108930211E+04  energy without entropy=  -0.143108280570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3240(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3756: real time    2.3760
       DOS:  cpu time    0.0019: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    2.4387: real time    2.4770

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5146924E-04  (-0.7772485E-04)
 number of electron     895.9999990 magnetization 
 augmentation part      199.8460239 magnetization 

  free energy =  -0.143108935358E+04  energy without entropy=  -0.143108290092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.44273-16809.60116-17288.71241  -214.48215  -231.73955   -55.48293
  Hartree  2344.53126  2829.47505  2489.30308  -182.61012  -204.52999   -98.19502
  E(xc)   -3995.27500 -3996.76296 -3996.69422     0.98484     2.88216    -2.12419
  Local    2818.21744  1695.73978  2509.24659   396.11350   425.47489   155.60390
  n-local -2678.67806 -2678.67806 -2678.67806     0.00000     0.00000     0.00000
  augment  1409.25811  1409.25811  1409.25811     0.00000     0.00000     0.00000
  Kinetic 10515.32574 10510.87682 10521.72434     1.99499     4.34176    -3.54622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.69471   -15.32389   -10.18406     2.00106    -3.57073    -3.74447
  in kB      -7.59708   -10.88545    -7.23433     1.42147    -2.53650    -2.65992
  external pressure =       -8.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     10.09 kB
  Total+kin.     9.887       8.082      12.294       1.743      -2.869       0.775


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.08935358 eV

  energy  without entropy=    -1431.08290092  energy(sigma->0) =    -1431.08720269
 
 d Force =-0.3938302E-01[-0.168E+00, 0.888E-01]  d Energy =-0.3992814E-01 0.545E-03
 d Force = 0.3391068E+01[ 0.140E+01, 0.538E+01]  d Ewald  = 0.3391017E+01 0.507E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.089354  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.690666 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5370: real time    0.6406
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4650.05       4569.33

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.6744: real time   18.3213


--------------------------------------- Iteration   3241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7893: real time    3.7898
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0021: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.9203: real time    3.9540

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1854072E-01  (-0.5330252E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8389491 magnetization 

  free energy =  -0.143110784283E+04  energy without entropy=  -0.143109157619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0993
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6354: real time    3.6416
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7677: real time    3.8371

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8931589E-02  (-0.9627769E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8387001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.1909  2.1909  1.6573  1.6573  1.6767  1.6767  1.1813  1.1813  1.1615  1.1615
  1.0171  1.0171  0.7952  0.7952  0.7025  0.7025  0.6439  0.6439  0.6020  0.4668
  0.4668  0.2523  0.2523  0.4721  0.4721  0.4191  0.4191  0.3172  0.3457  0.3457
  0.4955  0.3897  0.3897  0.4517  0.4246  0.4246  0.3751

  free energy =  -0.143111677442E+04  energy without entropy=  -0.143110030182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0819
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.3169: real time    3.3172
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4497: real time    3.4959

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3952554E-03  (-0.5349574E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8391345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.1814  2.1814  1.7065  1.7065  1.6424  1.6424  1.1972  1.1972  1.2085  1.2085
  0.9880  0.9880  0.8132  0.8132  0.7918  0.7918  0.6540  0.6540  0.1676  0.5848
  0.4704  0.4704  0.2898  0.2898  0.2888  0.3925  0.3925  0.5074  0.4702  0.4702
  0.4227  0.4227  0.3844  0.3844  0.4334  0.4334  0.3811  0.4082

  free energy =  -0.143111716967E+04  energy without entropy=  -0.143110081324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3241(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0747
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2278: real time    2.2281
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3054: real time    2.3315

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4583580E-04  (-0.5988508E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.8391345 magnetization 

  free energy =  -0.143111721551E+04  energy without entropy=  -0.143110082139E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5596: real time    0.5597
    STRESS:  cpu time    0.1995: real time    0.1996
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17442.12103-16826.03248-17282.54770  -218.00641  -244.83170   -36.06348
  Hartree  2349.99197  2816.27789  2493.47896  -185.44949  -213.72544   -81.42951
  E(xc)   -3995.11640 -3996.59860 -3996.47312     0.86729     2.70940    -2.03632
  Local    2806.44248  1725.64215  2498.51874   402.91111   448.49476   118.65135
  n-local -2678.64673 -2678.64673 -2678.64673     0.00000     0.00000     0.00000
  augment  1409.09227  1409.09227  1409.09227     0.00000     0.00000     0.00000
  Kinetic 10515.13782 10510.39192 10521.37378     1.84038     4.09580    -3.46322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.85109   -15.50505   -10.83528     2.16288    -3.25718    -4.34118
  in kB      -7.70816   -11.01414    -7.69693     1.53642    -2.31377    -3.08379
  external pressure =       -8.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      9.87 kB
  Total+kin.     9.710       8.112      11.787       1.678      -2.831       0.432


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.11721551 eV

  energy  without entropy=    -1431.10082139  energy(sigma->0) =    -1431.11175080
 
 d Force = 0.2846853E-01[-0.987E-01, 0.156E+00]  d Energy = 0.2786193E-01 0.607E-03
 d Force = 0.3944731E+01[ 0.197E+01, 0.592E+01]  d Ewald  = 0.3944576E+01 0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.117216  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.718528 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5314: real time    0.6121
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4647.38       4569.89

    ORTHCH:  cpu time    0.2531: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4067: real time   15.7747


--------------------------------------- Iteration   3242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0806
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7569: real time    3.7573
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8904: real time    3.9319

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8885868E-01  (-0.5544857E-02)
 number of electron     896.0000313 magnetization 
 augmentation part      199.8316519 magnetization 

  free energy =  -0.143120602835E+04  energy without entropy=  -0.143118012057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0713
    SETDIJ:  cpu time    0.0244: real time    0.0250
     EDDAV:  cpu time    3.6415: real time    3.6419
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0622
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7735: real time    3.8101

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8721230E-02  (-0.9398808E-02)
 number of electron     896.0000313 magnetization 
 augmentation part      199.8307269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2292  1.9424  1.7831  1.6654  1.4909  1.4909  1.1073  1.1073  1.1788  0.9202
  0.9202  0.8869  0.7893  0.7893  0.5993  0.5993  0.6482  0.6482  0.4815  0.4815
  0.4469  0.4469  0.3109  0.3109  0.2726  0.3607  0.3607  0.3175  0.4594  0.4594
  0.4672  0.3654  0.4180  0.4180  0.4021

  free energy =  -0.143121474958E+04  energy without entropy=  -0.143118910365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0865
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4561: real time    3.4566
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0070: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5869: real time    3.6409

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3741861E-03  (-0.5613861E-03)
 number of electron     896.0000313 magnetization 
 augmentation part      199.8303908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2493  1.9353  1.8191  1.5018  1.5018  1.4935  1.1312  1.1312  1.1978  1.1978
  0.8701  0.8701  0.8643  0.6098  0.6098  0.6901  0.6901  0.4300  0.4300  0.4428
  0.4428  0.4642  0.4642  0.5184  0.5184  0.2765  0.3280  0.3280  0.3100  0.4901
  0.3908  0.3908  0.4243  0.4243  0.3738  0.3900

  free energy =  -0.143121512377E+04  energy without entropy=  -0.143118928010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3242(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0785
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2883: real time    2.2886
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3623: real time    2.3930

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1476019E-04  (-0.6812562E-04)
 number of electron     896.0000313 magnetization 
 augmentation part      199.8303908 magnetization 

  free energy =  -0.143121513853E+04  energy without entropy=  -0.143118946438E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17434.58394-16844.11986-17276.55584  -221.02381  -258.07222   -18.24538
  Hartree  2355.89761  2802.04302  2498.08251  -188.14475  -222.89907   -65.62578
  E(xc)   -3994.91136 -3996.39009 -3996.17558     0.74059     2.52792    -1.94003
  Local    2792.92691  1758.08204  2487.37763   409.11186   471.64209    84.28077
  n-local -2678.47562 -2678.47562 -2678.47562     0.00000     0.00000     0.00000
  augment  1408.94533  1408.94533  1408.94533     0.00000     0.00000     0.00000
  Kinetic 10514.71495 10509.79608 10520.68107     1.64323     3.84672    -3.38905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.11760   -15.75058   -11.75198     2.32713    -2.95456    -4.91947
  in kB      -7.89748   -11.18855    -8.34812     1.65309    -2.09880    -3.49459
  external pressure =       -9.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.55 kB
  Total+kin.     9.489       8.074      11.079       1.589      -2.800       0.080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.21513853 eV

  energy  without entropy=    -1431.18946438  energy(sigma->0) =    -1431.20658048
 
 d Force = 0.9844048E-01[-0.276E-01, 0.224E+00]  d Energy = 0.9792302E-01 0.517E-03
 d Force = 0.4558007E+01[ 0.260E+01, 0.652E+01]  d Ewald  = 0.4557759E+01 0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1684


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0137

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.215139  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.816451 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5415: real time    0.6086
    FEWALD:  cpu time    0.0083: real time    0.0124

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4646.95       4562.58

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5844: real time   15.9668


--------------------------------------- Iteration   3243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0757
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7761: real time    3.7765
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9077: real time    3.9430

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1580382E+00  (-0.6268690E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.8196744 magnetization 

  free energy =  -0.143137316194E+04  energy without entropy=  -0.143134013655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0773
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6128: real time    3.6131
       DOS:  cpu time    0.0018: real time    0.0032
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7442: real time    3.7870

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8923160E-02  (-0.9629484E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.8196324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.2575  1.9652  1.7763  1.6435  1.5395  1.5395  1.1506  1.1506  1.1417  1.1417
  0.7699  0.7699  0.8955  0.8417  0.8417  0.6377  0.6377  0.7073  0.7073  0.6312
  0.4972  0.4972  0.4615  0.4615  0.2690  0.4145  0.4145  0.3328  0.3328  0.3796
  0.3796  0.3227  0.4682  0.4218  0.4218  0.4349  0.3431  0.3683

  free energy =  -0.143138208510E+04  energy without entropy=  -0.143134929970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0723
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4365: real time    3.4369
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5663: real time    3.6047

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3976000E-03  (-0.5538667E-03)
 number of electron     896.0000363 magnetization 
 augmentation part      199.8205828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.2546  1.9651  1.7659  1.7659  1.5282  1.5282  1.1401  1.1401  1.1557  1.1557
  0.9747  0.9747  0.8678  0.8376  0.8376  0.7315  0.7315  0.6376  0.6376  0.6261
  0.4604  0.4604  0.4912  0.4912  0.2644  0.2644  0.3392  0.3392  0.3192  0.3192
  0.4150  0.4150  0.4603  0.4448  0.4448  0.4052  0.4052  0.3738  0.4040

  free energy =  -0.143138248270E+04  energy without entropy=  -0.143134927625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3243(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0870
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    2.2941: real time    2.2945
       DOS:  cpu time    0.0022: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3600: real time    2.4113

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.5247621E-04  (-0.6873893E-04)
 number of electron     896.0000363 magnetization 
 augmentation part      199.8205828 magnetization 

  free energy =  -0.143138243022E+04  energy without entropy=  -0.143134932433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17425.98949-16863.73382-17270.73468  -223.45875  -271.40658    -2.11494
  Hartree  2362.97275  2786.84472  2502.33900  -190.44059  -232.14710   -51.28036
  E(xc)   -3994.65027 -3996.12283 -3995.79874     0.61385     2.34247    -1.83608
  Local    2777.14676  1792.93771  2476.64954   414.37750   494.93216    53.17279
  n-local -2678.22743 -2678.22743 -2678.22743     0.00000     0.00000     0.00000
  augment  1408.85343  1408.85343  1408.85343     0.00000     0.00000     0.00000
  Kinetic 10514.05424 10509.08686 10519.74323     1.41388     3.59625    -3.35065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.47148   -15.99282   -12.80712     2.50588    -2.68278    -5.40924
  in kB      -8.14886   -11.36063    -9.09764     1.78007    -1.90574    -3.84250
  external pressure =       -9.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      9.17 kB
  Total+kin.     9.242       8.013      10.264       1.489      -2.781      -0.235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.38243022 eV

  energy  without entropy=    -1431.34932433  energy(sigma->0) =    -1431.37139492
 
 d Force = 0.1680267E+00[ 0.419E-01, 0.294E+00]  d Energy = 0.1672917E+00 0.735E-03
 d Force = 0.5198952E+01[ 0.325E+01, 0.715E+01]  d Ewald  = 0.5198599E+01 0.353E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1249


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.382430  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.983743 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5378: real time    0.6343
    FEWALD:  cpu time    0.0078: real time    0.0100

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4646.11       4562.02

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5446: real time   15.9232


--------------------------------------- Iteration   3244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.1520
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7934: real time    3.7938
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0607
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9222: real time    4.0377

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2246186E+00  (-0.6421089E-02)
 number of electron     896.0000214 magnetization 
 augmentation part      199.8109207 magnetization 

  free energy =  -0.143160710125E+04  energy without entropy=  -0.143156848142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0753
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6760: real time    3.6763
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8468

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9092269E-02  (-0.9873198E-02)
 number of electron     896.0000214 magnetization 
 augmentation part      199.8077878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.2150  1.9728  1.9728  1.7021  1.5265  1.5265  1.1085  1.1085  1.0102  1.0102
  1.0577  0.9135  0.9135  0.7548  0.7548  0.8735  0.5643  0.5643  0.5157  0.5157
  0.4552  0.4552  0.4045  0.4045  0.4691  0.4691  0.4543  0.3424  0.3424  0.3173
  0.3173  0.3217  0.3313  0.4143  0.3929  0.3929

  free energy =  -0.143161619352E+04  energy without entropy=  -0.143157772336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0802
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.5864: real time    3.5867
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7330: real time    3.7612

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3005358E-03  (-0.6261146E-03)
 number of electron     896.0000214 magnetization 
 augmentation part      199.8076753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.2225  1.9739  1.9739  1.7130  1.5348  1.5348  1.2028  1.2028  1.0193  1.0193
  1.0786  0.9223  0.9223  0.7489  0.7489  0.8706  0.6335  0.6335  0.5472  0.5472
  0.4971  0.4971  0.4014  0.4014  0.4384  0.4384  0.3470  0.3470  0.3241  0.3241
  0.3244  0.4497  0.3728  0.3728  0.4125  0.3971  0.3971

  free energy =  -0.143161649406E+04  energy without entropy=  -0.143157817348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3244(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0793
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3926: real time    2.3928
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4571: real time    2.5019

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.3974048E-05  (-0.8233230E-04)
 number of electron     896.0000214 magnetization 
 augmentation part      199.8076753 magnetization 

  free energy =  -0.143161649008E+04  energy without entropy=  -0.143157804138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.50565-16884.71326-17265.06771  -225.23547  -284.79151    12.27116
  Hartree  2370.69728  2770.54017  2506.12081  -192.42627  -241.52221   -38.32283
  E(xc)   -3994.33642 -3995.80733 -3995.35857     0.48813     2.15185    -1.73406
  Local    2759.60335  1830.02637  2466.32852   418.73865   518.31203    25.29695
  n-local -2677.94278 -2677.94278 -2677.94278     0.00000     0.00000     0.00000
  augment  1408.78259  1408.78259  1408.78259     0.00000     0.00000     0.00000
  Kinetic 10513.17964 10508.34714 10518.61531     1.17853     3.40480    -3.33823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.15347   -16.39859   -14.15332     2.74357    -2.44504    -5.82700
  in kB      -8.63332   -11.64887   -10.05393     1.94892    -1.73685    -4.13926
  external pressure =      -10.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      8.61 kB
  Total+kin.     8.797       7.807       9.234       1.416      -2.773      -0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.61649008 eV

  energy  without entropy=    -1431.57804138  energy(sigma->0) =    -1431.60367385
 
 d Force = 0.2344353E+00[ 0.108E+00, 0.361E+00]  d Energy = 0.2340599E+00 0.375E-03
 d Force = 0.5829147E+01[ 0.388E+01, 0.778E+01]  d Ewald  = 0.5828754E+01 0.393E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.616490  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.217803 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5319: real time    0.6059
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4642.88       4563.56

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.8964: real time   16.2911


--------------------------------------- Iteration   3245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0730
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7475: real time    3.7478
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8762: real time    3.9102

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2870936E+00  (-0.5219248E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7954482 magnetization 

  free energy =  -0.143190358768E+04  energy without entropy=  -0.143186083343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0929
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6364: real time    3.6368
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8256

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7825212E-02  (-0.8785373E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7911844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.2238  2.0048  2.0048  1.6883  1.5567  1.5567  1.3475  1.0607  1.0607  1.1628
  1.1628  0.9536  0.9536  0.7288  0.7288  0.9057  0.7472  0.7472  0.5536  0.5536
  0.5629  0.5629  0.2318  0.4141  0.4141  0.4480  0.4480  0.4932  0.3571  0.3571
  0.3102  0.4109  0.4109  0.4244  0.4244  0.3507  0.3507  0.3728  0.3728

  free energy =  -0.143191141289E+04  energy without entropy=  -0.143186830442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5830: real time    3.5833
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7139: real time    3.7476

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3527830E-03  (-0.5988997E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7917210 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8277
  2.1681  2.1681  2.0405  1.7685  1.7685  1.6484  1.2608  1.2608  1.0726  1.0726
  0.8648  0.8648  0.8801  0.6456  0.6456  0.6546  0.6546  0.4797  0.4797  0.5872
  0.5872  0.2557  0.3910  0.3910  0.5000  0.5000  0.3204  0.3204  0.3641  0.3641
  0.4188  0.4188  0.3564  0.3977  0.3977

  free energy =  -0.143191176567E+04  energy without entropy=  -0.143186909431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3245(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.9794: real time    2.9797
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.1179: real time    3.1454

 eigenvalue-minimisations  :  1344
 total energy-change (2. order) :-0.1147826E-05  (-0.1262587E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7921153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8370
  2.1848  2.1848  2.0387  1.8762  1.7911  1.7911  1.2701  1.2701  1.1218  1.1218
  0.9979  0.9979  0.8601  0.6584  0.6584  0.6933  0.6933  0.4608  0.4608  0.5803
  0.5803  0.2615  0.4281  0.4281  0.5033  0.5033  0.3629  0.3629  0.3278  0.3278
  0.4160  0.4160  0.3550  0.3550  0.3953  0.3953

  free energy =  -0.143191176682E+04  energy without entropy=  -0.143186914808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3245(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0756
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.0102: real time    2.0105
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.0742: real time    2.1137

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.2310054E-04  (-0.3026015E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7921153 magnetization 

  free energy =  -0.143191174372E+04  energy without entropy=  -0.143186909166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5683: real time    0.5685
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17406.30286-16906.86759-17259.52601  -226.28052  -298.19407    24.88247
  Hartree  2378.54957  2753.28897  2510.59173  -193.84708  -250.74815   -26.68532
  E(xc)   -3993.98951 -3995.47334 -3994.87401     0.35695     1.96723    -1.63882
  Local    2741.21468  1869.05179  2455.29635   421.74381   541.48140     0.64102
  n-local -2677.57690 -2677.57690 -2677.57690     0.00000     0.00000     0.00000
  augment  1408.69656  1408.69656  1408.69656     0.00000     0.00000     0.00000
  Kinetic 10511.99741 10507.46691 10517.25414     0.98363     3.27409    -3.36242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.04252   -17.04508   -15.76963     2.95679    -2.21950    -6.16306
  in kB      -9.26486   -12.10811   -11.20208     2.10038    -1.57664    -4.37798
  external pressure =      -10.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      7.88 kB
  Total+kin.     8.242       7.399       8.004       1.317      -2.753      -0.799


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.91174372 eV

  energy  without entropy=    -1431.86909166  energy(sigma->0) =    -1431.89752637
 
 d Force = 0.2953993E+00[ 0.168E+00, 0.423E+00]  d Energy = 0.2952536E+00 0.146E-03
 d Force = 0.6410068E+01[ 0.445E+01, 0.837E+01]  d Ewald  = 0.6409671E+01 0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1546


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.911744  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.513056 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5283: real time    0.6555
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4638.94       4561.45

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   18.5326: real time   18.9699


--------------------------------------- Iteration   3246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0695
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7761: real time    3.7766
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9054: real time    3.9360

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3406286E+00  (-0.5402001E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.7784911 magnetization 

  free energy =  -0.143225239546E+04  energy without entropy=  -0.143220613108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0767
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6371: real time    3.6374
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7656: real time    3.8085

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7596099E-02  (-0.8480815E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.7755328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  2.2344  2.2344  2.0842  1.7731  1.7731  1.7280  1.3582  1.3582  1.1879  1.1879
  1.0217  1.0217  0.8528  0.6242  0.6242  0.7623  0.7623  0.4624  0.4624  0.5865
  0.5865  0.5537  0.5537  0.4515  0.4515  0.2794  0.3045  0.3045  0.3655  0.3655
  0.4365  0.4365  0.3972  0.3972  0.4132  0.3666  0.3666  0.3608

  free energy =  -0.143225999155E+04  energy without entropy=  -0.143221335995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0743
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4469: real time    3.4473
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5766: real time    3.6161

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3544974E-03  (-0.4955259E-03)
 number of electron     895.9999690 magnetization 
 augmentation part      199.7759927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8300
  2.2458  2.2458  2.1153  1.7719  1.7719  1.6670  1.6670  1.2005  1.2005  1.0177
  1.0177  0.9912  0.9912  0.9382  0.6515  0.6515  0.7558  0.5815  0.5815  0.4434
  0.4434  0.5583  0.5583  0.5221  0.5221  0.4485  0.4485  0.3586  0.3586  0.3985
  0.3985  0.2875  0.3087  0.3087  0.4129  0.4129  0.3579  0.3798  0.3798

  free energy =  -0.143226034605E+04  energy without entropy=  -0.143221382998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3246(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0745
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2270: real time    2.2272
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2892: real time    2.3290

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3417504E-04  (-0.5659132E-04)
 number of electron     895.9999690 magnetization 
 augmentation part      199.7759927 magnetization 

  free energy =  -0.143226038023E+04  energy without entropy=  -0.143221378754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.55058-16929.97876-17254.06760  -226.52543  -311.59060    35.71443
  Hartree  2386.53272  2735.51958  2514.38043  -194.80999  -259.98295   -16.58488
  E(xc)   -3993.61303 -3995.11709 -3994.34616     0.22427     1.78100    -1.54919
  Local    2722.01663  1909.34476  2444.86006   423.46519   564.52281   -20.48738
  n-local -2677.14642 -2677.14642 -2677.14642     0.00000     0.00000     0.00000
  augment  1408.61672  1408.61672  1408.61672     0.00000     0.00000     0.00000
  Kinetic 10510.62070 10506.52679 10515.72980     0.86395     3.24173    -3.45060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.15474   -17.86591   -17.60465     3.21798    -2.02801    -6.35761
  in kB     -10.05494   -12.69120   -12.50561     2.28592    -1.44061    -4.51618
  external pressure =      -11.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      7.00 kB
  Total+kin.     7.560       6.834       6.614       1.248      -2.732      -1.003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.26038023 eV

  energy  without entropy=    -1432.21378754  energy(sigma->0) =    -1432.24484933
 
 d Force = 0.3489890E+00[ 0.221E+00, 0.477E+00]  d Energy = 0.3486365E+00 0.352E-03
 d Force = 0.6900910E+01[ 0.493E+01, 0.887E+01]  d Ewald  = 0.6900535E+01 0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1196


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.260380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.861693 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5395: real time    0.6230
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4638.52       4560.05

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5022: real time   15.8414


--------------------------------------- Iteration   3247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0796
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.8136: real time    3.8140
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0601
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9419: real time    3.9839

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3837414E+00  (-0.5908806E-02)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7611796 magnetization 

  free energy =  -0.143264408742E+04  energy without entropy=  -0.143259281207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0927
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.6447: real time    3.6450
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.8320

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8352485E-02  (-0.9049509E-02)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7552233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.2883  2.0354  2.0354  1.8145  1.6965  1.4869  1.4869  1.0577  1.0577  0.9043
  0.9043  0.8602  0.8602  0.6117  0.6117  0.7504  0.6070  0.6070  0.6559  0.4532
  0.4532  0.3315  0.3315  0.4105  0.4105  0.5040  0.5040  0.2886  0.2886  0.4266
  0.4266  0.3492  0.3795  0.3795  0.4063  0.4063

  free energy =  -0.143265243990E+04  energy without entropy=  -0.143260140668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0928
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5815: real time    3.6232

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3177448E-03  (-0.5298373E-03)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7581958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.3034  2.0247  2.0247  1.8338  1.6518  1.5175  1.5175  1.0561  1.0561  0.8831
  0.8831  0.8977  0.8977  0.6379  0.6379  0.7154  0.6310  0.6310  0.5733  0.5733
  0.3309  0.3309  0.2887  0.2887  0.4362  0.4362  0.3897  0.3897  0.4991  0.4395
  0.4395  0.4639  0.3568  0.3909  0.3909  0.4016  0.4016

  free energy =  -0.143265275765E+04  energy without entropy=  -0.143260170719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3247(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0903
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1910: real time    2.1912
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2660: real time    2.3107

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1463835E-04  (-0.5674355E-04)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7581958 magnetization 

  free energy =  -0.143265277229E+04  energy without entropy=  -0.143260181333E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0376: real time    0.0375
    FORNL :  cpu time    0.5605: real time    0.5626
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0647: real time    0.0651
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.41241-16953.80066-17248.64538  -225.91018  -324.96664    44.78456
  Hartree  2395.10867  2717.49454  2518.03223  -195.25236  -269.11220    -8.09648
  E(xc)   -3993.20531 -3994.73323 -3993.78364     0.09552     1.59902    -1.47223
  Local    2701.78736  1950.53720  2434.59900   423.78174   587.29186   -38.05245
  n-local -2676.70920 -2676.70920 -2676.70920     0.00000     0.00000     0.00000
  augment  1408.55695  1408.55695  1408.55695     0.00000     0.00000     0.00000
  Kinetic 10509.10168 10505.52259 10514.07344     0.81140     3.31164    -3.59401
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.40374   -18.76329   -19.50808     3.52611    -1.87632    -6.43061
  in kB     -10.94217   -13.32866   -13.85772     2.50480    -1.33286    -4.56804
  external pressure =      -12.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      6.05 kB
  Total+kin.     6.810       6.183       5.171       1.216      -2.710      -1.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.65277229 eV

  energy  without entropy=    -1432.60181333  energy(sigma->0) =    -1432.63578597
 
 d Force = 0.3929228E+00[ 0.263E+00, 0.523E+00]  d Energy = 0.3923921E+00 0.531E-03
 d Force = 0.7261676E+01[ 0.526E+01, 0.926E+01]  d Ewald  = 0.7261368E+01 0.308E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.652772  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.254085 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.6147
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4636.55       4562.86

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.5164: real time   15.9230


--------------------------------------- Iteration   3248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.1014
    SETDIJ:  cpu time    0.0256: real time    0.0292
     EDDAV:  cpu time    3.7759: real time    3.7766
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9045: real time    3.9717

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4181264E+00  (-0.4253728E-02)
 number of electron     895.9999498 magnetization 
 augmentation part      199.7441529 magnetization 

  free energy =  -0.143307088405E+04  energy without entropy=  -0.143301513277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0811
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6426: real time    3.6429
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8185

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6848089E-02  (-0.7518064E-02)
 number of electron     895.9999498 magnetization 
 augmentation part      199.7392809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.3134  2.0678  2.0678  1.7962  1.7176  1.4380  1.4380  1.1691  1.1691  0.9219
  0.9219  0.8106  0.8106  0.8608  0.7979  0.7979  0.6233  0.6233  0.5833  0.5833
  0.5348  0.5348  0.4686  0.4686  0.3380  0.3380  0.3908  0.3908  0.4267  0.4267
  0.2856  0.2856  0.4453  0.4047  0.3736  0.3736  0.3433  0.3433  0.3558

  free energy =  -0.143307773214E+04  energy without entropy=  -0.143302189977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3997: real time    3.4000
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5380: real time    3.5629

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3359192E-03  (-0.4611913E-03)
 number of electron     895.9999498 magnetization 
 augmentation part      199.7401199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.2440  2.1299  2.1299  1.7496  1.7496  1.2783  1.2340  1.2340  1.0151  0.9855
  0.7589  0.7589  0.8411  0.8411  0.7667  0.6195  0.6195  0.4897  0.4897  0.3948
  0.3948  0.5306  0.2775  0.2775  0.3998  0.3998  0.3047  0.3047  0.4959  0.4419
  0.4419  0.3795  0.3795  0.3979  0.3979

  free energy =  -0.143307806806E+04  energy without entropy=  -0.143302208709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3248(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1021
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2368: real time    2.2370
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3013: real time    2.3672

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3853842E-04  (-0.5955551E-04)
 number of electron     895.9999498 magnetization 
 augmentation part      199.7401199 magnetization 

  free energy =  -0.143307810660E+04  energy without entropy=  -0.143302210831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17373.03887-16978.06928-17243.20800  -224.38581  -338.31186    52.12534
  Hartree  2403.80623  2698.97038  2521.79255  -195.14596  -278.17369    -1.16948
  E(xc)   -3992.77231 -3994.32713 -3993.19198    -0.02897     1.42591    -1.40655
  Local    2681.06989  1992.55982  2424.13412   422.60843   609.84347   -52.12935
  n-local -2676.28426 -2676.28426 -2676.28426     0.00000     0.00000     0.00000
  augment  1408.52434  1408.52434  1408.52434     0.00000     0.00000     0.00000
  Kinetic 10507.53610 10504.47287 10512.32013     0.83509     3.45170    -3.80524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.79036   -19.78474   -21.54458     3.88277    -1.76448    -6.38528
  in kB     -11.92717   -14.05425   -15.30437     2.75815    -1.25341    -4.53584
  external pressure =      -13.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      5.01 kB
  Total+kin.     5.988       5.412       3.633       1.225      -2.684      -1.263


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.07810660 eV

  energy  without entropy=    -1433.02210831  energy(sigma->0) =    -1433.05944050
 
 d Force = 0.4259671E+00[ 0.295E+00, 0.557E+00]  d Energy = 0.4253343E+00 0.633E-03
 d Force = 0.7457871E+01[ 0.543E+01, 0.949E+01]  d Ewald  = 0.7457652E+01 0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.078107  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.679419 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5210: real time    0.6083
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4636.41       4561.59

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.4617: real time   15.8797


--------------------------------------- Iteration   3249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0756
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7343: real time    3.7346
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8612: real time    3.9005

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4405118E+00  (-0.3545465E-02)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7261156 magnetization 

  free energy =  -0.143351857985E+04  energy without entropy=  -0.143345739963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.1004
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6221: real time    3.6230
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.8193

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6225283E-02  (-0.6873786E-02)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7224812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.2707  2.0661  2.0661  1.8587  1.5920  1.5920  1.3004  1.3004  1.1280  0.7886
  0.7886  0.8999  0.7889  0.7889  0.6996  0.6996  0.7790  0.7790  0.2545  0.2545
  0.4713  0.4713  0.4125  0.4125  0.5105  0.4104  0.4104  0.3054  0.3395  0.3395
  0.4384  0.4384  0.4639  0.4000  0.4000  0.4226  0.4226

  free energy =  -0.143352480514E+04  energy without entropy=  -0.143346354520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0802
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5035: real time    3.5038
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0609
    MIXING:  cpu time    0.0079: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    3.6503: real time    3.6908

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3118899E-03  (-0.3919242E-03)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7225493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.2833  2.0601  1.9586  1.9586  1.6209  1.5630  1.3644  1.3644  1.0360  1.0360
  0.8396  0.8396  0.8287  0.8287  0.7781  0.7781  0.6671  0.6671  0.6855  0.4791
  0.4791  0.2585  0.2585  0.2815  0.3921  0.3921  0.5100  0.4443  0.4443  0.4019
  0.4019  0.3370  0.3370  0.4508  0.4508  0.3859  0.3859  0.4031

  free energy =  -0.143352511703E+04  energy without entropy=  -0.143346405749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3249(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0697
    SETDIJ:  cpu time    0.0256: real time    0.0267
     EDDAV:  cpu time    2.1446: real time    2.1460
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2071: real time    2.2409

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2887212E-04  (-0.4471026E-04)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7225493 magnetization 

  free energy =  -0.143352514590E+04  energy without entropy=  -0.143346391936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0636: real time    0.0636
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.56470-17002.50837-17237.70229  -221.91598  -351.62007    57.78473
  Hartree  2412.41906  2680.87122  2525.57419  -194.61018  -287.29903     4.39658
  E(xc)   -3992.32028 -3993.90696 -3992.58247    -0.14859     1.26373    -1.35500
  Local    2660.32447  2034.30955  2413.62384   420.05216   632.28731   -62.96951
  n-local -2675.86856 -2675.86856 -2675.86856     0.00000     0.00000     0.00000
  augment  1408.51271  1408.51271  1408.51271     0.00000     0.00000     0.00000
  Kinetic 10505.95363 10503.39125 10510.45796     0.92395     3.64955    -4.07515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.17514   -20.83063   -23.61610     4.30135    -1.71852    -6.21835
  in kB     -12.91086   -14.79721   -16.77589     3.05550    -1.22076    -4.41726
  external pressure =      -14.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      3.95 kB
  Total+kin.     5.189       4.593       2.071       1.290      -2.672      -1.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.52514590 eV

  energy  without entropy=    -1433.46391936  energy(sigma->0) =    -1433.50473705
 
 d Force = 0.4476518E+00[ 0.315E+00, 0.581E+00]  d Energy = 0.4470393E+00 0.612E-03
 d Force = 0.7459433E+01[ 0.539E+01, 0.953E+01]  d Ewald  = 0.7459315E+01 0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1222


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.525146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.126458 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5297: real time    0.6401
    FEWALD:  cpu time    0.0087: real time    0.0097

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4634.86       4560.75

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time   15.4435: real time   15.8231


--------------------------------------- Iteration   3250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0816
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7693: real time    3.7697
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8991: real time    3.9410

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4505490E+00  (-0.3627616E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7098706 magnetization 

  free energy =  -0.143397566599E+04  energy without entropy=  -0.143390878714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0670
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6711: real time    3.6715
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8311

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6509399E-02  (-0.7204969E-02)
 number of electron     895.9999602 magnetization 
 augmentation part      199.7022401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8182
  2.3491  2.0886  1.8258  1.8258  1.7880  1.5415  1.3482  1.3081  0.9710  0.9710
  0.9687  0.9687  0.7513  0.7513  0.6782  0.6782  0.6333  0.4950  0.4950  0.3845
  0.3845  0.4919  0.4919  0.2682  0.2682  0.3370  0.3370  0.4595  0.4595  0.4094
  0.4094  0.3529  0.3529  0.4208  0.3732

  free energy =  -0.143398217539E+04  energy without entropy=  -0.143391545009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0632
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3984: real time    3.3987
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5363: real time    3.5563

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2740445E-03  (-0.4369833E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7036644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.3651  2.1835  1.8151  1.8151  1.8245  1.5803  1.4103  1.4103  0.9983  0.9983
  0.9408  0.9408  0.7176  0.7176  0.7473  0.7473  0.6248  0.4149  0.4149  0.5152
  0.5152  0.4673  0.4673  0.3858  0.3858  0.2525  0.4395  0.4395  0.2991  0.3437
  0.3437  0.4131  0.4131  0.3491  0.3491  0.3862

  free energy =  -0.143398244943E+04  energy without entropy=  -0.143391583997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3250(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0771
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2215: real time    2.2218
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2940: real time    2.3270

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2862477E-04  (-0.5058298E-04)
 number of electron     895.9999601 magnetization 
 augmentation part      199.7036644 magnetization 

  free energy =  -0.143398247806E+04  energy without entropy=  -0.143391586081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.2002: real time    0.2003
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17350.10371-17026.84076-17232.07485  -218.47851  -364.88723    61.82412
  Hartree  2421.52898  2662.28860  2529.17642  -193.41680  -296.48252     8.56184
  E(xc)   -3991.87727 -3993.49703 -3991.97431    -0.26018     1.11600    -1.31875
  Local    2638.92690  2076.36975  2403.19917   415.82635   654.63323   -70.61700
  n-local -2675.47562 -2675.47562 -2675.47562     0.00000     0.00000     0.00000
  augment  1408.48528  1408.48528  1408.48528     0.00000     0.00000     0.00000
  Kinetic 10504.42728 10502.29606 10508.48558     1.05955     3.85867    -4.41099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.71964   -22.00519   -25.80980     4.73041    -1.76185    -5.96077
  in kB     -14.00801   -15.63157   -18.33420     3.36028    -1.25154    -4.23428
  external pressure =      -15.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      2.79 kB
  Total+kin.     4.292       3.656       0.425       1.378      -2.690      -1.330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.98247806 eV

  energy  without entropy=    -1433.91586081  energy(sigma->0) =    -1433.96027231
 
 d Force = 0.4578578E+00[ 0.323E+00, 0.592E+00]  d Energy = 0.4573322E+00 0.526E-03
 d Force = 0.7244105E+01[ 0.513E+01, 0.936E+01]  d Ewald  = 0.7244101E+01 0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0077

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.982478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.583791 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5333: real time    0.6266
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4633.59       4563.14

    ORTHCH:  cpu time    0.2620: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time   15.4825: real time   15.8186


--------------------------------------- Iteration   3251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0716
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7575: real time    3.7578
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8833: real time    3.9184

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4485040E+00  (-0.4453256E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6886677 magnetization 

  free energy =  -0.143443095346E+04  energy without entropy=  -0.143435878908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0753
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6568: real time    3.6571
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8032: real time    3.8278

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7365354E-02  (-0.8034001E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6837268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.3384  2.1376  1.8133  1.8133  1.8698  1.5611  1.4777  1.4777  0.9743  0.9743
  0.9979  0.9979  0.9586  0.9586  0.7303  0.7303  0.6893  0.5717  0.5717  0.4988
  0.4988  0.2352  0.3882  0.3882  0.3352  0.3352  0.4431  0.4431  0.4950  0.3018
  0.3018  0.4359  0.4359  0.4396  0.3477  0.3477  0.3630  0.4015

  free energy =  -0.143443831882E+04  energy without entropy=  -0.143436612295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0825
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4425: real time    3.4428
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5718: real time    3.6202

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3169692E-03  (-0.4698114E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6850732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8189
  2.3438  2.1034  1.8210  1.8210  1.8778  1.6622  1.4665  1.4665  1.1201  1.1201
  1.0381  1.0381  0.9155  0.9155  0.7157  0.7157  0.6948  0.5890  0.5890  0.5113
  0.5113  0.3969  0.3969  0.4959  0.4959  0.2443  0.3449  0.3449  0.4347  0.4347
  0.3549  0.3549  0.3043  0.3347  0.3347  0.4572  0.4218  0.3680  0.3822

  free energy =  -0.143443863578E+04  energy without entropy=  -0.143436639242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3251(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0766
    SETDIJ:  cpu time    0.0261: real time    0.0269
     EDDAV:  cpu time    2.1903: real time    2.1906
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2666: real time    2.2961

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2290742E-04  (-0.5133378E-04)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6850732 magnetization 

  free energy =  -0.143443865869E+04  energy without entropy=  -0.143436645296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.74537-17050.79472-17226.27661  -214.06584  -378.10839    64.31780
  Hartree  2430.54002  2643.92516  2532.88398  -191.67425  -305.55314    11.25074
  E(xc)   -3991.43916 -3993.09715 -3991.37107    -0.36182     0.98427    -1.29834
  Local    2617.64732  2117.81276  2392.53240   410.06473   676.74428   -75.09397
  n-local -2675.11357 -2675.11357 -2675.11357     0.00000     0.00000     0.00000
  augment  1408.46584  1408.46584  1408.46584     0.00000     0.00000     0.00000
  Kinetic 10503.04210 10501.22979 10506.45138     1.21595     4.05222    -4.77938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.23430   -23.20338   -28.05914     5.17876    -1.88076    -5.60315
  in kB     -15.08396   -16.48271   -19.93204     3.67878    -1.33601    -3.98024
  external pressure =      -17.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      1.62 kB
  Total+kin.     3.429       2.678      -1.257       1.497      -2.730      -1.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43865869 eV

  energy  without entropy=    -1434.36645296  energy(sigma->0) =    -1434.41459011
 
 d Force = 0.4567379E+00[ 0.321E+00, 0.593E+00]  d Energy = 0.4561806E+00 0.557E-03
 d Force = 0.6796701E+01[ 0.464E+01, 0.896E+01]  d Ewald  = 0.6796830E+01-0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1362


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.438659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.039971 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5210: real time    0.7315
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4632.33       4563.98

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time   15.4550: real time   15.9425


--------------------------------------- Iteration   3252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1518
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7304: real time    3.7361
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8557: real time    3.9780

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4348333E+00  (-0.5230852E-02)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6726613 magnetization 

  free energy =  -0.143487346913E+04  energy without entropy=  -0.143479510710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0624
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6421: real time    3.6424
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7740: real time    3.7991

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8874555E-02  (-0.9533912E-02)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6671708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.2592  2.1604  2.1604  1.8134  1.5552  1.5552  1.4027  1.4027  1.0840  1.0840
  0.8949  0.8693  0.8693  0.7253  0.7253  0.5696  0.5696  0.5787  0.3965  0.3965
  0.5078  0.5078  0.3419  0.3419  0.4148  0.4148  0.2666  0.3131  0.3131  0.4979
  0.3400  0.3400  0.3821  0.3821  0.4518  0.4100

  free energy =  -0.143488234368E+04  energy without entropy=  -0.143480435214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0618
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4616: real time    3.4619
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5987: real time    3.6181

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3975415E-03  (-0.5557561E-03)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6674530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.2469  2.1540  2.1540  1.7744  1.5322  1.5322  1.5254  1.5254  1.0265  1.0265
  0.9132  0.9132  0.8847  0.7780  0.7780  0.6117  0.6117  0.2145  0.3625  0.3625
  0.4122  0.4122  0.5605  0.5350  0.5350  0.4149  0.4149  0.3027  0.3027  0.3488
  0.3488  0.4977  0.3536  0.3840  0.3840  0.4325  0.4025

  free energy =  -0.143488274122E+04  energy without entropy=  -0.143480458439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3252(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2478: real time    2.2480
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3211: real time    2.3447

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2428000E-04  (-0.6312043E-04)
 number of electron     896.0000047 magnetization 
 augmentation part      199.6674530 magnetization 

  free energy =  -0.143488276550E+04  energy without entropy=  -0.143480475789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0595
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.55783-17074.10829-17220.26025  -208.68465  -391.27634    65.35208
  Hartree  2439.58435  2626.35040  2536.86725  -189.44044  -314.68527    12.93724
  E(xc)   -3991.01692 -3992.70498 -3990.78588    -0.44990     0.86984    -1.28844
  Local    2596.49513  2157.95567  2381.52701   402.85574   698.79778   -76.99370
  n-local -2674.79407 -2674.79407 -2674.79407     0.00000     0.00000     0.00000
  augment  1408.46263  1408.46263  1408.46263     0.00000     0.00000     0.00000
  Kinetic 10501.81070 10500.12981 10504.38087     1.36492     4.20448    -5.19282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.64749   -24.34031   -30.23392     5.64567    -2.08951    -5.18563
  in kB     -16.08783   -17.29034   -21.47691     4.01044    -1.48430    -3.68366
  external pressure =      -18.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      0.50 kB
  Total+kin.     2.646       1.721      -2.879       1.648      -2.803      -1.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.88276550 eV

  energy  without entropy=    -1434.80475789  energy(sigma->0) =    -1434.85676297
 
 d Force = 0.4445957E+00[ 0.308E+00, 0.582E+00]  d Energy = 0.4441068E+00 0.489E-03
 d Force = 0.6109313E+01[ 0.390E+01, 0.832E+01]  d Ewald  = 0.6109526E+01-0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.882766  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.484078 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5209: real time    0.6505
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4634.30       4560.89

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time   15.4949: real time   15.8949


--------------------------------------- Iteration   3253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0944
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7281: real time    3.7284
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8535: real time    3.9128

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4118232E+00  (-0.5652389E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6564304 magnetization 

  free energy =  -0.143529456444E+04  energy without entropy=  -0.143521051820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0616
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6529: real time    3.6532
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0630: real time    0.0639
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8150

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8916447E-02  (-0.9606364E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6508530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8086
  2.2332  2.1540  2.1540  1.9794  1.5830  1.5830  1.4700  1.4700  0.9034  0.9034
  1.0065  1.0065  0.9183  0.9183  0.9215  0.6589  0.6589  0.6143  0.6143  0.4953
  0.4953  0.2525  0.2525  0.3969  0.3969  0.5351  0.4073  0.4073  0.3433  0.3433
  0.4769  0.4769  0.3084  0.3084  0.3656  0.3656  0.4013  0.4013  0.3562

  free energy =  -0.143530348088E+04  energy without entropy=  -0.143521928790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0705
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3900: real time    3.3907
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5288: real time    3.5555

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4203903E-03  (-0.5492091E-03)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6512546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.2273  2.1179  2.1179  2.1394  1.5121  1.5121  1.5251  1.0426  1.0426  0.8314
  0.8314  0.8951  0.8951  0.9063  0.7468  0.7468  0.5897  0.2159  0.3912  0.3912
  0.3768  0.3768  0.5055  0.5055  0.4315  0.4315  0.3591  0.3591  0.3106  0.3106
  0.3185  0.3803  0.3803  0.4047  0.4047

  free energy =  -0.143530390127E+04  energy without entropy=  -0.143521974525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3253(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2767: real time    2.2769
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3433: real time    2.3759

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4462027E-04  (-0.6572217E-04)
 number of electron     896.0000195 magnetization 
 augmentation part      199.6512546 magnetization 

  free energy =  -0.143530394589E+04  energy without entropy=  -0.143521976448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.58850-17096.53853-17213.98311  -202.35756  -404.37910    65.02406
  Hartree  2448.60370  2609.56997  2540.81717  -186.56855  -323.94087    13.24835
  E(xc)   -3990.61636 -3992.32964 -3990.22565    -0.51991     0.77504    -1.28714
  Local    2575.51633  2196.47857  2370.41663   394.07784   720.89173   -76.05587
  n-local -2674.53184 -2674.53184 -2674.53184     0.00000     0.00000     0.00000
  augment  1408.46809  1408.46809  1408.46809     0.00000     0.00000     0.00000
  Kinetic 10500.79666 10499.06528 10502.34360     1.46673     4.29010    -5.64023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.98340   -25.44958   -32.32657     6.09856    -2.36310    -4.71083
  in kB     -17.03680   -18.07832   -22.96345     4.33216    -1.67865    -3.34638
  external pressure =      -19.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -0.58 kB
  Total+kin.     1.922       0.764      -4.435       1.808      -2.896      -1.153


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.30394589 eV

  energy  without entropy=    -1435.21976448  energy(sigma->0) =    -1435.27588542
 
 d Force = 0.4217181E+00[ 0.283E+00, 0.560E+00]  d Energy = 0.4211804E+00 0.538E-03
 d Force = 0.5183021E+01[ 0.292E+01, 0.744E+01]  d Ewald  = 0.5183326E+01-0.304E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.303946  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.905258 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5227: real time    0.6449
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4635.70       4562.72

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time   15.4360: real time   15.8215


--------------------------------------- Iteration   3254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7907: real time    3.7910
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9352: real time    3.9490

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3810673E+00  (-0.4377819E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6416123 magnetization 

  free energy =  -0.143568496862E+04  energy without entropy=  -0.143559424037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0907
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6910: real time    3.6913
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8208: real time    3.8768

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7366201E-02  (-0.8018752E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6356927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.1346  2.1346  2.2371  2.1648  1.5233  1.5233  1.5253  1.0706  1.0706  1.1090
  1.1090  0.8133  0.8133  0.8985  0.7627  0.7627  0.5962  0.5962  0.5548  0.4221
  0.4221  0.3619  0.3619  0.2275  0.4119  0.4119  0.4530  0.4530  0.3072  0.3072
  0.3673  0.3673  0.3021  0.3383  0.3801  0.3801  0.3888

  free energy =  -0.143569233482E+04  energy without entropy=  -0.143560198246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3413: real time    3.3417
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4745: real time    3.5017

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3379390E-03  (-0.4497073E-03)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6366383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8164
  2.2437  2.1760  2.1760  2.1454  1.5816  1.5816  1.5028  1.1528  1.1528  1.1095
  1.1095  0.8357  0.8357  0.8855  0.7787  0.7787  0.6437  0.6437  0.4603  0.4603
  0.3508  0.3508  0.5342  0.4895  0.4895  0.3752  0.3752  0.3618  0.3618  0.2612
  0.2717  0.3291  0.3291  0.3247  0.3819  0.3819  0.4000  0.4000

  free energy =  -0.143569267276E+04  energy without entropy=  -0.143560228648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3254(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0656
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1767: real time    2.1770
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2390: real time    2.2697

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3422343E-04  (-0.5015125E-04)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6366383 magnetization 

  free energy =  -0.143569270698E+04  energy without entropy=  -0.143560242067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0629: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.86648-17117.86194-17207.41037  -195.12209  -417.39903    63.43904
  Hartree  2457.76162  2593.29523  2545.02306  -183.33607  -333.23629    12.79409
  E(xc)   -3990.24777 -3991.97868 -3989.70532    -0.57423     0.69954    -1.29539
  Local    2554.64751  2233.53915  2358.88536   384.05346   742.94722   -73.08364
  n-local -2674.36936 -2674.36936 -2674.36936     0.00000     0.00000     0.00000
  augment  1408.47563  1408.47563  1408.47563     0.00000     0.00000     0.00000
  Kinetic 10500.04584 10498.05769 10500.41812     1.52707     4.32838    -6.08218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.18450   -26.47376   -34.31438     6.54813    -2.66018    -4.22809
  in kB     -17.89001   -18.80585   -24.37550     4.65152    -1.88968    -3.00346
  external pressure =      -20.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -1.59 kB
  Total+kin.     1.292      -0.150      -5.906       1.987      -2.983      -1.064


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.69270698 eV

  energy  without entropy=    -1435.60242067  energy(sigma->0) =    -1435.66261154
 
 d Force = 0.3892431E+00[ 0.250E+00, 0.529E+00]  d Energy = 0.3887611E+00 0.482E-03
 d Force = 0.4028303E+01[ 0.172E+01, 0.634E+01]  d Ewald  = 0.4028650E+01-0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.692707  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.294020 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5316: real time    0.6702
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4632.75       4565.11

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
     LOOP+:  cpu time   15.4193: real time   15.7712


--------------------------------------- Iteration   3255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0782
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7085: real time    3.7088
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8354: real time    3.8772

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3403655E+00  (-0.4773690E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6298228 magnetization 

  free energy =  -0.143603303823E+04  energy without entropy=  -0.143593672987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6846: real time    3.6849
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8195: real time    3.8423

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7447637E-02  (-0.8092586E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6232938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  2.1849  2.1849  2.1845  2.1845  1.5447  1.5447  1.1616  1.1616  1.1802  0.9409
  0.9409  1.0432  0.7928  0.7928  0.6141  0.6141  0.3963  0.3963  0.5427  0.5427
  0.3611  0.3611  0.4659  0.4659  0.2582  0.3302  0.3302  0.3137  0.3137  0.3859
  0.3859  0.4263  0.4263  0.3882  0.3882

  free energy =  -0.143604048587E+04  energy without entropy=  -0.143594417087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4590: real time    3.4593
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5971: real time    3.6193

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3625393E-03  (-0.4509036E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6248327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8128
  2.1908  2.1908  2.1833  2.1833  1.5506  1.5506  1.1943  1.1943  1.1864  0.9624
  0.9624  1.0219  0.7795  0.7795  0.6631  0.6631  0.3978  0.3978  0.4648  0.4648
  0.5424  0.5094  0.5094  0.3557  0.3557  0.2720  0.4767  0.3263  0.3263  0.3185
  0.3185  0.3846  0.3846  0.4049  0.4049  0.3898

  free energy =  -0.143604084841E+04  energy without entropy=  -0.143594455091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3255(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0727
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1466: real time    2.1468
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2246: real time    2.2470

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3574511E-04  (-0.4511081E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6248327 magnetization 

  free energy =  -0.143604088415E+04  energy without entropy=  -0.143594456491E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.40675-17137.87831-17200.51663  -187.02997  -430.31215    60.71271
  Hartree  2466.75823  2578.49856  2549.44022  -179.56071  -342.55999    11.36309
  E(xc)   -3989.91182 -3991.65249 -3989.22798    -0.60991     0.64171    -1.31152
  Local    2534.26197  2267.93162  2347.00569   372.65810   764.94411   -67.98119
  n-local -2674.30448 -2674.30448 -2674.30448     0.00000     0.00000     0.00000
  augment  1408.50427  1408.50427  1408.50427     0.00000     0.00000     0.00000
  Kinetic 10499.58741 10497.13178 10498.66061     1.52314     4.32921    -6.52006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.14265   -27.40054   -36.06979     6.98065    -2.95711    -3.73697
  in kB     -18.57065   -19.46420   -25.62247     4.95876    -2.10061    -2.65459
  external pressure =      -21.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.46 kB
  Total+kin.     0.831      -1.008      -7.200       2.171      -3.050      -0.968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.04088415 eV

  energy  without entropy=    -1435.94456491  energy(sigma->0) =    -1436.00877774
 
 d Force = 0.3487243E+00[ 0.208E+00, 0.489E+00]  d Energy = 0.3481772E+00 0.547E-03
 d Force = 0.2662732E+01[ 0.308E+00, 0.502E+01]  d Ewald  = 0.2663104E+01-0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1373


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.040884  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.642197 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5313: real time    0.6682
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4628.67       4567.08

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
     LOOP+:  cpu time   15.4179: real time   15.7917


--------------------------------------- Iteration   3256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0873
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7166: real time    3.7169
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8444: real time    3.8948

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2929526E+00  (-0.5257767E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.6207576 magnetization 

  free energy =  -0.143633380097E+04  energy without entropy=  -0.143623226316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0937
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6609: real time    3.6613
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8095: real time    3.8494

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8039961E-02  (-0.8706521E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.6142270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8167
  2.1975  2.1975  2.2091  2.1723  1.5435  1.5435  1.2544  1.2544  1.2243  0.9574
  0.9574  1.0187  0.9208  0.9208  0.8066  0.8066  0.5461  0.5461  0.4166  0.4166
  0.3650  0.3650  0.5384  0.5384  0.4819  0.4819  0.2681  0.3166  0.3166  0.4160
  0.4160  0.3374  0.3374  0.3797  0.3797  0.3677  0.4084  0.4084

  free energy =  -0.143634184093E+04  energy without entropy=  -0.143624040282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0665
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.4361: real time    3.4364
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5648: real time    3.5982

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3868856E-03  (-0.4789670E-03)
 number of electron     895.9999884 magnetization 
 augmentation part      199.6152316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8181
  2.1984  2.1984  2.2275  2.1670  1.4958  1.4958  1.4420  1.4420  1.2378  1.0153
  0.9612  0.9612  0.9287  0.9287  0.7794  0.7794  0.6437  0.6437  0.4098  0.4098
  0.5543  0.5543  0.3977  0.3977  0.4693  0.4693  0.2606  0.3430  0.3430  0.3077
  0.3077  0.3915  0.3915  0.3876  0.3876  0.4117  0.4117  0.3780  0.3780

  free energy =  -0.143634222782E+04  energy without entropy=  -0.143624081344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3256(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0776
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2496: real time    2.2499
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3288: real time    2.3548

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3429278E-04  (-0.5498547E-04)
 number of electron     895.9999884 magnetization 
 augmentation part      199.6152316 magnetization 

  free energy =  -0.143634226211E+04  energy without entropy=  -0.143624080130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.21427-17156.40791-17193.28758  -178.14776  -443.08635    56.96866
  Hartree  2475.90105  2564.64573  2553.98640  -175.29432  -351.81815     9.21834
  E(xc)   -3989.62573 -3991.36296 -3988.81081    -0.62934     0.59797    -1.33025
  Local    2514.06830  2300.09459  2334.84986   359.98923   786.73892   -61.18725
  n-local -2674.36856 -2674.36856 -2674.36856     0.00000     0.00000     0.00000
  augment  1408.53804  1408.53804  1408.53804     0.00000     0.00000     0.00000
  Kinetic 10499.39739 10496.28092 10497.09473     1.48442     4.32840    -6.95872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.93526   -28.21164   -37.62940     7.40223    -3.23922    -3.28922
  in kB     -19.13368   -20.04037   -26.73035     5.25823    -2.30101    -2.33653
  external pressure =      -21.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -3.22 kB
  Total+kin.     0.480      -1.796      -8.340       2.367      -3.090      -0.895


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.34226211 eV

  energy  without entropy=    -1436.24080130  energy(sigma->0) =    -1436.30844184
 
 d Force = 0.3015518E+00[ 0.160E+00, 0.443E+00]  d Energy = 0.3013780E+00 0.174E-03
 d Force = 0.1108150E+01[-0.129E+01, 0.350E+01]  d Ewald  = 0.1108525E+01-0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1478


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.342262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.943575 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5208: real time    0.6092
    FEWALD:  cpu time    0.0088: real time    0.0097

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4628.39       4566.52

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4847: real time   15.8930


--------------------------------------- Iteration   3257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0852
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7284: real time    3.7288
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8569: real time    3.9044

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2414148E+00  (-0.4978869E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6133781 magnetization 

  free energy =  -0.143658364264E+04  energy without entropy=  -0.143647806100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0945
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6710: real time    3.6713
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8126: real time    3.8595

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7911577E-02  (-0.8637514E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6048820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8152
  2.3389  2.0999  2.0999  1.8389  1.6387  1.4249  1.4249  1.2464  1.2464  1.2414
  0.7889  0.7889  0.7456  0.7456  0.7825  0.7825  0.7099  0.4766  0.4766  0.2445
  0.3365  0.3365  0.4248  0.4248  0.4704  0.4704  0.4993  0.3440  0.3440  0.2994
  0.3962  0.3962  0.4106  0.3309  0.3614  0.3614

  free energy =  -0.143659155422E+04  energy without entropy=  -0.143648636776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0808
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3568: real time    3.3571
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0597
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4865: real time    3.5322

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3773359E-03  (-0.4850055E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6057117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8181
  2.3382  2.0873  2.0873  1.8353  1.6718  1.6718  1.3557  1.3557  1.2942  1.2942
  0.7827  0.7827  0.8081  0.8081  0.7676  0.7676  0.6649  0.4907  0.4907  0.5074
  0.5074  0.2505  0.3214  0.3214  0.4259  0.4259  0.4845  0.3132  0.3132  0.3630
  0.3630  0.3381  0.3381  0.4332  0.4332  0.3869  0.3869

  free energy =  -0.143659193155E+04  energy without entropy=  -0.143648646373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3257(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0764
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2607: real time    2.2609
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3384: real time    2.3652

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3165446E-04  (-0.5943309E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6057117 magnetization 

  free energy =  -0.143659196321E+04  energy without entropy=  -0.143648657670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5559: real time    0.5560
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.28975-17173.29197-17185.72194  -168.55665  -455.68207    52.33751
  Hartree  2484.81754  2551.96808  2559.10112  -170.41999  -361.25194     6.58142
  E(xc)   -3989.40793 -3991.12967 -3988.47435    -0.63299     0.56956    -1.35206
  Local    2494.37936  2329.49145  2321.87217   345.96897   808.61197   -53.08881
  n-local -2674.55433 -2674.55433 -2674.55433     0.00000     0.00000     0.00000
  augment  1408.51533  1408.51533  1408.51533     0.00000     0.00000     0.00000
  Kinetic 10499.49141 10495.51281 10495.76888     1.41910     4.35004    -7.37723
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.67986   -29.11980   -39.12461     7.77843    -3.40243    -2.89916
  in kB     -19.66261   -20.68549   -27.79249     5.52547    -2.41695    -2.05944
  external pressure =      -22.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.98 kB
  Total+kin.     0.151      -2.662      -9.418       2.548      -3.032      -0.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.59196321 eV

  energy  without entropy=    -1436.48657670  energy(sigma->0) =    -1436.55683437
 
 d Force = 0.2498293E+00[ 0.109E+00, 0.391E+00]  d Energy = 0.2497011E+00 0.128E-03
 d Force =-0.6063667E+00[-0.304E+01, 0.183E+01]  d Ewald  =-0.6059916E+00-0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1278


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.591963  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.193276 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5258: real time    0.6634
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4627.69       4570.31

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4295: real time   15.8797


--------------------------------------- Iteration   3258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0620
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7008: real time    3.7012
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8273: real time    3.8534

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1860801E+00  (-0.5061917E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6013070 magnetization 

  free energy =  -0.143677801166E+04  energy without entropy=  -0.143667031178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0735
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6738: real time    3.6741
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8102: real time    3.8420

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7939999E-02  (-0.8639944E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6002932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8196
  2.2778  2.2778  1.9677  1.9677  1.9175  1.4823  1.3734  1.3734  1.3316  1.3316
  1.0523  0.7593  0.7593  0.7808  0.7808  0.7932  0.6940  0.6940  0.4937  0.4937
  0.5824  0.2405  0.4336  0.4336  0.3447  0.3447  0.3832  0.3832  0.3142  0.3142
  0.3221  0.3221  0.4152  0.4152  0.4510  0.4510  0.3592  0.4269  0.4269

  free energy =  -0.143678595166E+04  energy without entropy=  -0.143667824622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0269
     EDDAV:  cpu time    3.4140: real time    3.4143
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5527: real time    3.5798

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3603708E-03  (-0.4973788E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6002295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.2095  2.2095  1.9945  1.9945  1.6243  1.6243  1.3955  1.3955  0.8865  0.8361
  0.8361  0.7206  0.7206  0.7920  0.5208  0.5208  0.5617  0.5617  0.5274  0.5274
  0.4326  0.4326  0.4417  0.4417  0.2681  0.2681  0.3247  0.3247  0.4482  0.4482
  0.3604  0.3604  0.3245  0.3690  0.3690

  free energy =  -0.143678631203E+04  energy without entropy=  -0.143667852683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3258(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0843
    SETDIJ:  cpu time    0.0261: real time    0.0268
     EDDAV:  cpu time    2.2702: real time    2.2704
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3488: real time    2.3834

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4523389E-04  (-0.6059292E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6002295 magnetization 

  free energy =  -0.143678635727E+04  energy without entropy=  -0.143667849524E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0620: real time    0.0620
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.63157-17188.38840-17177.83301  -158.34810  -468.05350    46.95482
  Hartree  2494.16647  2541.15734  2564.05583  -165.17807  -370.75113     3.47752
  E(xc)   -3989.24259 -3990.93931 -3988.20332    -0.62415     0.55195    -1.37599
  Local    2474.69914  2355.45012  2309.01943   330.94324   830.38346   -43.87639
  n-local -2674.88012 -2674.88012 -2674.88012     0.00000     0.00000     0.00000
  augment  1408.50704  1408.50704  1408.50704     0.00000     0.00000     0.00000
  Kinetic 10499.86288 10494.85102 10494.69819     1.36791     4.41281    -7.78514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.15022   -29.87378   -40.26745     8.16084    -3.45642    -2.60518
  in kB     -19.99674   -21.22109   -28.60431     5.79712    -2.45529    -1.85061
  external pressure =      -23.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -4.55 kB
  Total+kin.     0.003      -3.424     -10.227       2.752      -2.885      -0.856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.78635727 eV

  energy  without entropy=    -1436.67849524  energy(sigma->0) =    -1436.75040326
 
 d Force = 0.1946325E+00[ 0.527E-01, 0.337E+00]  d Energy = 0.1943941E+00 0.238E-03
 d Force =-0.2450952E+01[-0.491E+01, 0.111E-01]  d Ewald  =-0.2450603E+01-0.349E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.786357  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.387670 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5236: real time    0.6934
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4628.95       4573.55

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4728: real time   15.8520


--------------------------------------- Iteration   3259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0951
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7263: real time    3.7266
       DOS:  cpu time    0.0019: real time    0.0043
    CHARGE:  cpu time    0.0587: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8545: real time    3.9141

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1296701E+00  (-0.4490888E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.6019464 magnetization 

  free energy =  -0.143691598217E+04  energy without entropy=  -0.143680721874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0873
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6898: real time    3.6901
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8339: real time    3.8714

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7122858E-02  (-0.7784474E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.5962896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1668  2.1668  2.0633  2.0633  1.6530  1.6530  1.3914  1.3914  1.0723  1.0723
  0.8568  0.8568  0.7425  0.7111  0.7111  0.4969  0.4969  0.5118  0.5118  0.5808
  0.5808  0.4351  0.4351  0.2734  0.2734  0.3347  0.3347  0.2980  0.3755  0.3755
  0.3698  0.3698  0.4298  0.4298  0.4692  0.4692  0.4423

  free energy =  -0.143692310503E+04  energy without entropy=  -0.143681427645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4136: real time    3.4140
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0604
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5427: real time    3.5802

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3534405E-03  (-0.4415580E-03)
 number of electron     896.0000048 magnetization 
 augmentation part      199.5964032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.1260  2.1260  2.1703  2.1402  1.6065  1.6065  1.3989  1.3989  1.0692  1.0692
  0.8385  0.8385  0.8695  0.8695  0.5542  0.5542  0.6081  0.6081  0.6142  0.5110
  0.5110  0.4333  0.4333  0.4854  0.4854  0.2645  0.2645  0.3221  0.3221  0.4785
  0.4785  0.3557  0.3557  0.4032  0.4032  0.3574  0.3574  0.3667

  free energy =  -0.143692345847E+04  energy without entropy=  -0.143681480673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3259(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0816
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.1016: real time    2.1018
       DOS:  cpu time    0.0020: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.1842: real time    2.2128

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.3576442E-04  (-0.4751420E-04)
 number of electron     896.0000048 magnetization 
 augmentation part      199.5964032 magnetization 

  free energy =  -0.143692349423E+04  energy without entropy=  -0.143681479768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.24247-17201.56902-17169.65132  -147.62756  -480.14666    40.95919
  Hartree  2503.15546  2531.58741  2569.28200  -159.52776  -380.29849     0.15334
  E(xc)   -3989.13667 -3990.79258 -3988.00428    -0.60445     0.54677    -1.40192
  Local    2455.70909  2378.35037  2295.73473   314.92380   852.02068   -33.97624
  n-local -2675.34199 -2675.34199 -2675.34199     0.00000     0.00000     0.00000
  augment  1408.48553  1408.48553  1408.48553     0.00000     0.00000     0.00000
  Kinetic 10500.53478 10494.31667 10493.95352     1.35956     4.50068    -8.15830
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.46775   -30.59509   -41.17328     8.52359    -3.37701    -2.42392
  in kB     -20.22230   -21.73347   -29.24778     6.05481    -2.39888    -1.72185
  external pressure =      -23.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -5.02 kB
  Total+kin.    -0.056      -4.166     -10.848       2.960      -2.633      -0.921


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92349423 eV

  energy  without entropy=    -1436.81479768  energy(sigma->0) =    -1436.88726205
 
 d Force = 0.1374311E+00[-0.443E-02, 0.279E+00]  d Energy = 0.1371370E+00 0.294E-03
 d Force =-0.4390408E+01[-0.688E+01,-0.190E+01]  d Ewald  =-0.4390088E+01-0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1380


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.923494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.524807 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5291: real time    0.6291
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4624.45       4573.41

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3526: real time   15.8108


--------------------------------------- Iteration   3260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0759
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7219: real time    3.7222
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8517: real time    3.8885

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7218848E-01  (-0.4331195E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.5983867 magnetization 

  free energy =  -0.143699564695E+04  energy without entropy=  -0.143688747723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.0911
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6875: real time    3.6879
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8388: real time    3.8745

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7206225E-02  (-0.7866923E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.5964053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.1513  2.1344  2.1344  1.9964  1.5766  1.5766  1.2576  1.1508  0.9259  0.9259
  0.7644  0.7644  0.8069  0.8069  0.7809  0.7809  0.4805  0.4805  0.5982  0.2568
  0.2568  0.4902  0.4902  0.3261  0.3261  0.4253  0.4253  0.3679  0.3679  0.4665
  0.4190  0.4190  0.4275  0.3384  0.3724

  free energy =  -0.143700285317E+04  energy without entropy=  -0.143689482948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0880
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4172: real time    3.4175
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5467: real time    3.5994

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3581862E-03  (-0.4633975E-03)
 number of electron     896.0000007 magnetization 
 augmentation part      199.5962730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.1471  2.1300  2.1300  1.9912  1.5982  1.5982  1.2677  1.1657  0.9263  0.9263
  0.9421  0.9421  0.7012  0.7012  0.7934  0.7934  0.5225  0.5225  0.5756  0.5756
  0.4320  0.4320  0.2532  0.2532  0.4790  0.4790  0.3279  0.3279  0.3314  0.3314
  0.3374  0.4509  0.4509  0.4071  0.4071  0.3986

  free energy =  -0.143700321136E+04  energy without entropy=  -0.143689501381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3260(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0708
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1977: real time    2.1980
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2705: real time    2.2965

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2569257E-04  (-0.5270515E-04)
 number of electron     896.0000007 magnetization 
 augmentation part      199.5962730 magnetization 

  free energy =  -0.143700323705E+04  energy without entropy=  -0.143689518002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0642: real time    0.0647
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.13047-17212.71873-17161.22484  -136.51244  -491.89927    34.49115
  Hartree  2512.23991  2523.88350  2574.79796  -153.62663  -389.60064    -3.41570
  E(xc)   -3989.07721 -3990.68438 -3987.86732    -0.57718     0.54752    -1.42945
  Local    2437.09094  2397.53022  2282.18703   298.22242   873.12871   -23.49005
  n-local -2675.87733 -2675.87733 -2675.87733     0.00000     0.00000     0.00000
  augment  1408.48211  1408.48211  1408.48211     0.00000     0.00000     0.00000
  Kinetic 10501.44555 10493.88717 10493.50898     1.41914     4.62515    -8.50655
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.45799   -31.12892   -41.62489     8.92531    -3.19853    -2.35060
  in kB     -20.21537   -22.11268   -29.56858     6.34017    -2.27210    -1.66977
  external pressure =      -23.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -5.27 kB
  Total+kin.     0.097      -4.774     -11.127       3.213      -2.303      -1.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.00323705 eV

  energy  without entropy=    -1436.89518002  energy(sigma->0) =    -1436.96721804
 
 d Force = 0.7994939E-01[-0.619E-01, 0.222E+00]  d Energy = 0.7974282E-01 0.207E-03
 d Force =-0.6389565E+01[-0.889E+01,-0.389E+01]  d Ewald  =-0.6389259E+01-0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.003237  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.604550 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5393: real time    0.6213
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36838.83 KBytes
  max/ min on nodes  :       4620.94       4572.70

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4629: real time   15.7892


--------------------------------------- Iteration   3261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0966
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7067: real time    3.7101
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8368: real time    3.8983

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1595159E-01  (-0.4627045E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.6037321 magnetization 

  free energy =  -0.143701916295E+04  energy without entropy=  -0.143691288740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0758
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6901: real time    3.6927
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8626

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7531982E-02  (-0.8168681E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.5980445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.1298  2.1298  2.0498  2.0498  1.5568  1.5568  1.3352  1.1568  1.0248  1.0248
  0.9128  0.9128  0.8918  0.8918  0.7604  0.7604  0.6724  0.6724  0.5187  0.5187
  0.4536  0.4536  0.2687  0.2687  0.3051  0.3051  0.3320  0.3320  0.4444  0.4444
  0.5011  0.5011  0.4528  0.4528  0.3385  0.3871  0.3871  0.4041

  free energy =  -0.143702669493E+04  energy without entropy=  -0.143692046829E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0794
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4001: real time    3.4004
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0606
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5331: real time    3.5782

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3446633E-03  (-0.4522515E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.5999774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.1224  2.1224  2.0560  2.0560  1.6179  1.6179  1.2370  1.2370  1.0862  1.0862
  0.9493  0.9493  0.8670  0.8670  0.7609  0.7609  0.6396  0.6396  0.5364  0.5364
  0.5623  0.5623  0.4789  0.4789  0.4139  0.4139  0.2717  0.2717  0.3261  0.3261
  0.2949  0.4616  0.4616  0.3976  0.3976  0.3740  0.3740  0.4040  0.3316

  free energy =  -0.143702703960E+04  energy without entropy=  -0.143692076358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3261(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0881
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1820: real time    2.1898
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2439: real time    2.3056

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3058279E-04  (-0.5183797E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.5999774 magnetization 

  free energy =  -0.143702707018E+04  energy without entropy=  -0.143692080293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.30992-17221.73200-17152.61852  -125.12962  -503.24252    27.69059
  Hartree  2521.27105  2517.73258  2580.26675  -147.44128  -398.75892    -7.15051
  E(xc)   -3989.06062 -3990.61148 -3987.79026    -0.54286     0.55612    -1.45996
  Local    2418.91090  2413.09450  2268.67690   280.87506   893.76021   -12.69089
  n-local -2676.50224 -2676.50224 -2676.50224     0.00000     0.00000     0.00000
  augment  1408.49246  1408.49246  1408.49246     0.00000     0.00000     0.00000
  Kinetic 10502.58235 10493.57444 10493.39686     1.55889     4.74477    -8.81527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.24750   -31.58322   -41.70953     9.32020    -2.94034    -2.42604
  in kB     -20.06584   -22.43540   -29.62871     6.62068    -2.08869    -1.72336
  external pressure =      -24.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -5.36 kB
  Total+kin.     0.367      -5.322     -11.124       3.481      -1.910      -1.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.02707018 eV

  energy  without entropy=    -1436.92080293  energy(sigma->0) =    -1436.99164776
 
 d Force = 0.2375513E-01[-0.118E+00, 0.165E+00]  d Energy = 0.2383313E-01-0.780E-04
 d Force =-0.8413425E+01[-0.109E+02,-0.590E+01]  d Ewald  =-0.8413174E+01-0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.027070  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.628383 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5192: real time    0.6382
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4620.80       4572.98

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3753: real time   15.7964


--------------------------------------- Iteration   3262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0679
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7669: real time    3.7673
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8931: real time    3.9253

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3794912E-01  (-0.4995220E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6071479 magnetization 

  free energy =  -0.143698909048E+04  energy without entropy=  -0.143688554911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0717
    SETDIJ:  cpu time    0.0255: real time    0.0262
     EDDAV:  cpu time    3.6705: real time    3.6709
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8410

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8217150E-02  (-0.8927051E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6029421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.1395  2.1395  1.8870  1.8870  1.3825  1.3825  1.3916  1.3916  1.2959  1.1635
  0.9679  0.9679  0.6297  0.6297  0.6699  0.6699  0.7092  0.5093  0.5093  0.2460
  0.2460  0.5348  0.5348  0.5715  0.3780  0.3780  0.2946  0.4276  0.4276  0.3817
  0.3817  0.3538  0.4462  0.4058  0.4058  0.3843

  free energy =  -0.143699730763E+04  energy without entropy=  -0.143689381290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0799
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4453: real time    3.4503
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5887: real time    3.6224

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3988249E-03  (-0.5159369E-03)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6037038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.1312  2.1312  1.8446  1.8446  1.4357  1.4357  1.3883  1.3883  1.3475  1.2520
  0.9726  0.9726  0.7263  0.7263  0.7734  0.5857  0.5857  0.5107  0.5107  0.5830
  0.5830  0.5878  0.2444  0.2444  0.4272  0.4272  0.3620  0.3620  0.4463  0.4463
  0.3120  0.3447  0.3447  0.4332  0.4332  0.3958  0.4227

  free energy =  -0.143699770645E+04  energy without entropy=  -0.143689431904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3262(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0690
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1981: real time    2.1984
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2589: real time    2.2948

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4628630E-04  (-0.5933369E-04)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6037038 magnetization 

  free energy =  -0.143699775274E+04  energy without entropy=  -0.143689435012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.80162-17228.51352-17143.91819  -113.61398  -514.10096    20.69435
  Hartree  2530.34913  2513.53927  2586.11232  -140.96923  -407.92250   -10.80162
  E(xc)   -3989.10180 -3990.59024 -3987.79428    -0.49897     0.56735    -1.49607
  Local    2401.12542  2424.58513  2254.90038   263.01952   913.98936    -1.93787
  n-local -2677.12026 -2677.12026 -2677.12026     0.00000     0.00000     0.00000
  augment  1408.47044  1408.47044  1408.47044     0.00000     0.00000     0.00000
  Kinetic 10503.80318 10493.27867 10493.53928     1.75175     4.86561    -9.07112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.90699   -31.98199   -41.44179     9.68909    -2.60114    -2.61231
  in kB     -19.82396   -22.71867   -29.43852     6.88273    -1.84774    -1.85568
  external pressure =      -23.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.32 kB
  Total+kin.     0.704      -5.822     -10.850       3.751      -1.454      -1.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.99775274 eV

  energy  without entropy=    -1436.89435012  energy(sigma->0) =    -1436.96328520
 
 d Force =-0.2935333E-01[-0.170E+00, 0.111E+00]  d Energy =-0.2931744E-01-0.359E-04
 d Force =-0.1042712E+02[-0.129E+02,-0.791E+01]  d Ewald  =-0.1042687E+02-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.997753  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.599065 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5321: real time    0.6317
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4618.69       4570.59

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4892: real time   15.9453


--------------------------------------- Iteration   3263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0828
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7896: real time    3.7900
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9181: real time    3.9623

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.8788606E-01  (-0.7418929E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6119681 magnetization 

  free energy =  -0.143690982040E+04  energy without entropy=  -0.143681052938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0729
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6723: real time    3.6727
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8154: real time    3.8415

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9231414E-02  (-0.9846216E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6084489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.1278  2.1278  1.7755  1.7755  1.6754  1.5194  1.5194  1.3608  1.1010  1.1010
  1.2196  1.1488  0.9087  0.7277  0.7277  0.6306  0.6306  0.6843  0.6843  0.5072
  0.5072  0.5353  0.5353  0.2404  0.2404  0.3795  0.3795  0.4421  0.4421  0.4544
  0.4544  0.3796  0.3796  0.3111  0.3263  0.4215  0.3870  0.3920  0.3920

  free energy =  -0.143691905181E+04  energy without entropy=  -0.143681950983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0746
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.4433: real time    3.4437
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6124

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4336577E-03  (-0.5638810E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6084040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.0324  2.0324  1.7017  1.6540  1.6540  1.4012  1.4012  1.1801  1.1420  1.1420
  1.0887  0.7230  0.7230  0.7117  0.7117  0.5395  0.5395  0.4034  0.4034  0.5269
  0.5269  0.2720  0.2720  0.3874  0.3874  0.3268  0.3537  0.3537  0.4855  0.4855
  0.4639  0.4639  0.4287  0.4643  0.4643

  free energy =  -0.143691948547E+04  energy without entropy=  -0.143682016165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3263(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2390: real time    2.2394
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3094: real time    2.3309

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3833687E-04  (-0.6538908E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6084040 magnetization 

  free energy =  -0.143691952380E+04  energy without entropy=  -0.143682014129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0361: real time    0.0362
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1966: real time    0.1967
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.63038-17232.97645-17135.22673  -102.10469  -524.39238    13.63473
  Hartree  2539.20980  2511.08665  2591.73000  -134.30520  -416.73429   -14.31349
  E(xc)   -3989.18714 -3990.60966 -3987.86802    -0.44671     0.57635    -1.53479
  Local    2383.93445  2432.01618  2241.44556   244.90277   933.33466     8.55330
  n-local -2677.72077 -2677.72077 -2677.72077     0.00000     0.00000     0.00000
  augment  1408.42767  1408.42767  1408.42767     0.00000     0.00000     0.00000
  Kinetic 10505.14539 10493.04256 10493.98757     1.98347     4.96608    -9.26832
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.45246   -32.36531   -40.85620    10.02964    -2.24958    -2.92858
  in kB     -19.50108   -22.99096   -29.02253     7.12463    -1.59800    -2.08034
  external pressure =      -23.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.18 kB
  Total+kin.     1.094      -6.300     -10.331       4.021      -0.986      -1.785


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.91952380 eV

  energy  without entropy=    -1436.82014129  energy(sigma->0) =    -1436.88639630
 
 d Force =-0.7812479E-01[-0.218E+00, 0.618E-01]  d Energy =-0.7822893E-01 0.104E-03
 d Force =-0.1240007E+02[-0.149E+02,-0.988E+01]  d Ewald  =-0.1239981E+02-0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1326


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.919524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.520836 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5408: real time    0.6908
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4619.25       4572.28

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.5735: real time   15.9734


--------------------------------------- Iteration   3264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0787
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6884: real time    3.6887
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8575

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1307870E+00  (-0.5837787E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6168349 magnetization 

  free energy =  -0.143678869847E+04  energy without entropy=  -0.143669463164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0680
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6675: real time    3.6679
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7971: real time    3.8311

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8816124E-02  (-0.9394437E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6172552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.0982  2.0982  1.7359  1.6031  1.6031  1.3789  1.3789  1.3803  1.0785  1.0785
  0.9097  0.9097  0.8600  0.8600  0.7457  0.5837  0.5837  0.4814  0.4814  0.5972
  0.5972  0.2280  0.4299  0.4299  0.4674  0.4674  0.4745  0.4745  0.3196  0.3196
  0.3598  0.3598  0.3362  0.3362  0.4220  0.4220  0.4094

  free energy =  -0.143679751459E+04  energy without entropy=  -0.143670357261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0676
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4332: real time    3.4335
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5723: real time    3.5949

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4060978E-03  (-0.5332736E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6173716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1235  2.1235  1.7436  1.5908  1.5908  1.4718  1.4718  1.4113  1.1115  1.1115
  0.9727  0.9727  0.8370  0.8370  0.7332  0.6018  0.6018  0.5262  0.5262  0.2155
  0.5434  0.5434  0.4797  0.4797  0.3322  0.3322  0.4087  0.4087  0.3409  0.3409
  0.3398  0.3398  0.4871  0.4871  0.4504  0.4504  0.4193  0.4477

  free energy =  -0.143679792069E+04  energy without entropy=  -0.143670383695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3264(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2299: real time    2.2302
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3027: real time    2.3291

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4041530E-04  (-0.5692394E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6173716 magnetization 

  free energy =  -0.143679796111E+04  energy without entropy=  -0.143670393119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.1964: real time    0.1965
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.82292-17235.04315-17126.66582   -90.74096  -534.02938     6.63787
  Hartree  2548.12056  2510.40239  2597.39638  -127.58382  -425.18983   -17.65101
  E(xc)   -3989.29482 -3990.65250 -3987.99420    -0.38562     0.58131    -1.58282
  Local    2367.23490  2435.39957  2228.28920   226.79268   951.71666    18.62292
  n-local -2678.31712 -2678.31712 -2678.31712     0.00000     0.00000     0.00000
  augment  1408.42240  1408.42240  1408.42240     0.00000     0.00000     0.00000
  Kinetic 10506.54822 10492.85314 10494.71138     2.22675     5.02893    -9.36599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.74025   -32.56676   -39.78927    10.30903    -1.89231    -3.33903
  in kB     -18.99516   -23.13406   -28.26463     7.32310    -1.34422    -2.37191
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.82 kB
  Total+kin.     1.637      -6.634      -9.452       4.271      -0.512      -2.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.79796111 eV

  energy  without entropy=    -1436.70393119  energy(sigma->0) =    -1436.76661780
 
 d Force =-0.1213404E+00[-0.260E+00, 0.176E-01]  d Energy =-0.1215627E+00 0.222E-03
 d Force =-0.1430194E+02[-0.168E+02,-0.118E+02]  d Ewald  =-0.1430164E+02-0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1173


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.797961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.399274 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5339: real time    0.6640
    FEWALD:  cpu time    0.0085: real time    0.0089

 real space projection operators:
  total allocation   :      36842.06 KBytes
  max/ min on nodes  :       4617.98       4576.50

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.4414: real time   15.8424


--------------------------------------- Iteration   3265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7523: real time    3.7527
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8813: real time    3.9142

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1664335E+00  (-0.5319502E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.6305784 magnetization 

  free energy =  -0.143663148720E+04  energy without entropy=  -0.143654402915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0652
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6749: real time    3.6751
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8045: real time    3.8352

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7905642E-02  (-0.8484405E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.6274602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.1341  2.1341  1.7175  1.7175  1.6226  1.4079  1.4079  1.2500  0.9371  0.9371
  0.9901  0.7903  0.7903  0.6484  0.6484  0.6791  0.6791  0.4350  0.4350  0.4930
  0.4930  0.2354  0.5446  0.5446  0.4674  0.4674  0.3556  0.3556  0.3017  0.3499
  0.3499  0.3650  0.3650  0.4256  0.4133

  free energy =  -0.143663939284E+04  energy without entropy=  -0.143655198987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4456: real time    3.4459
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5843: real time    3.6037

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3216610E-03  (-0.5030690E-03)
 number of electron     896.0000101 magnetization 
 augmentation part      199.6273307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.0745  2.0745  1.8963  1.7496  1.7496  1.4059  1.4059  1.2061  1.2061  0.9880
  0.7828  0.7828  0.6553  0.6553  0.6742  0.6742  0.7078  0.4780  0.4780  0.3351
  0.3351  0.5737  0.5737  0.2504  0.4498  0.4498  0.5181  0.5181  0.3210  0.3210
  0.3189  0.3589  0.3897  0.3897  0.4245  0.4245

  free energy =  -0.143663971450E+04  energy without entropy=  -0.143655221528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3265(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0687
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    2.2888: real time    2.2891
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3496: real time    2.3870

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3285395E-04  (-0.6233863E-04)
 number of electron     896.0000101 magnetization 
 augmentation part      199.6273307 magnetization 

  free energy =  -0.143663974736E+04  energy without entropy=  -0.143655226842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5573: real time    0.5579
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.40689-17234.64896-17118.37081   -79.65912  -542.92047    -0.18135
  Hartree  2556.97965  2511.85781  2602.69921  -120.84282  -433.21696   -20.73333
  E(xc)   -3989.43211 -3990.72393 -3988.17641    -0.31654     0.57878    -1.63604
  Local    2351.02271  2434.20190  2215.87107   208.87212   968.95735    28.09872
  n-local -2678.90966 -2678.90966 -2678.90966     0.00000     0.00000     0.00000
  augment  1408.41488  1408.41488  1408.41488     0.00000     0.00000     0.00000
  Kinetic 10507.98901 10492.68654 10495.69478     2.45767     5.03999    -9.37108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.97390   -32.75290   -38.40842    10.51130    -1.56132    -3.82307
  in kB     -18.45077   -23.26629   -27.28373     7.46679    -1.10909    -2.71575
  external pressure =      -23.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.36 kB
  Total+kin.     2.189      -6.938      -8.333       4.488      -0.059      -2.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.63974736 eV

  energy  without entropy=    -1436.55226842  energy(sigma->0) =    -1436.61058771
 
 d Force =-0.1580982E+00[-0.296E+00,-0.201E-01]  d Energy =-0.1582138E+00 0.116E-03
 d Force =-0.1610559E+02[-0.186E+02,-0.136E+02]  d Ewald  =-0.1610524E+02-0.352E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1318


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.639747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.241060 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5333: real time    0.6470
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4624.17       4577.91

    ORTHCH:  cpu time    0.2576: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.5659: real time   15.9341


--------------------------------------- Iteration   3266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0863
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6873: real time    3.6876
       DOS:  cpu time    0.0018: real time    0.0033
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8147: real time    3.8654

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1960370E+00  (-0.5363036E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.6397269 magnetization 

  free energy =  -0.143644367753E+04  energy without entropy=  -0.143636369269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6488: real time    3.6490
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    3.8155

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8469182E-02  (-0.9067015E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6377661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.0628  2.0628  1.8917  1.8917  1.6195  1.4504  1.4504  1.3015  1.3015  0.9827
  0.8210  0.8210  0.6975  0.6975  0.8052  0.8052  0.6714  0.6714  0.6070  0.6070
  0.4879  0.4879  0.4238  0.4238  0.2445  0.3018  0.3018  0.4645  0.4645  0.4468
  0.4468  0.3974  0.3974  0.3162  0.3365  0.3365  0.3585  0.4321

  free energy =  -0.143645214671E+04  energy without entropy=  -0.143637213137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0637
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4414: real time    3.4417
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5693: real time    3.6031

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3831474E-03  (-0.5107990E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6376370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.0758  2.0758  1.8647  1.8647  1.7457  1.4737  1.4737  1.2767  1.2767  0.9758
  0.9203  0.9203  0.8137  0.8137  0.7131  0.7131  0.6485  0.6485  0.6294  0.6294
  0.4762  0.4762  0.4467  0.4467  0.2482  0.3114  0.3114  0.4700  0.4700  0.4855
  0.4244  0.4244  0.4066  0.4066  0.3153  0.3242  0.3242  0.3588  0.4273

  free energy =  -0.143645252986E+04  energy without entropy=  -0.143637271404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3266(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0774
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2476: real time    2.2495
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3090: real time    2.3515

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2586670E-04  (-0.5656130E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6376370 magnetization 

  free energy =  -0.143645255573E+04  energy without entropy=  -0.143637268516E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5639: real time    0.5651
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.40477-17231.74451-17110.49036   -68.98920  -550.97233    -6.72059
  Hartree  2565.65041  2515.29413  2608.17954  -114.07004  -440.93162   -23.52962
  E(xc)   -3989.59478 -3990.81693 -3988.41067    -0.23435     0.56453    -1.69449
  Local    2335.54759  2428.60400  2203.80228   191.27089   985.08689    36.87233
  n-local -2679.45899 -2679.45899 -2679.45899     0.00000     0.00000     0.00000
  augment  1408.39211  1408.39211  1408.39211     0.00000     0.00000     0.00000
  Kinetic 10509.41093 10492.48878 10496.86947     2.63133     4.99972    -9.27143
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.08899   -32.87289   -36.74810    10.60862    -1.25281    -4.34380
  in kB     -17.82217   -23.35152   -26.10432     7.53592    -0.88994    -3.08566
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.79 kB
  Total+kin.     2.795      -7.175      -7.003       4.654       0.374      -2.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45255573 eV

  energy  without entropy=    -1436.37268516  energy(sigma->0) =    -1436.42593220
 
 d Force =-0.1872715E+00[-0.324E+00,-0.509E-01]  d Energy =-0.1871916E+00-0.799E-04
 d Force =-0.1778749E+02[-0.203E+02,-0.153E+02]  d Ewald  =-0.1778706E+02-0.436E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.452556  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.053868 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5341: real time    0.6088
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4626.28       4578.05

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.4433: real time   15.7741


--------------------------------------- Iteration   3267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1435
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7425: real time    3.7429
       DOS:  cpu time    0.0020: real time    0.0047
    CHARGE:  cpu time    0.0587: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8709: real time    3.9799

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2164240E+00  (-0.5394543E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6508688 magnetization 

  free energy =  -0.143623610586E+04  energy without entropy=  -0.143616424565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0661
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6766: real time    3.6779
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8368

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8096278E-02  (-0.8785553E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6468843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.0993  2.0993  1.8358  1.6345  1.6345  1.2728  1.2728  1.2131  1.2131  0.8703
  0.8703  0.7619  0.7619  0.8085  0.7592  0.7592  0.5441  0.5441  0.5155  0.5155
  0.3441  0.3441  0.5171  0.5171  0.2543  0.4370  0.4370  0.2900  0.3025  0.4225
  0.4225  0.3416  0.3416  0.4221  0.4221  0.3777

  free energy =  -0.143624420214E+04  energy without entropy=  -0.143617247873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3957: real time    3.3961
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5362: real time    3.5564

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3638779E-03  (-0.4912946E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6485894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1039  2.1039  1.8238  1.6233  1.6233  1.2601  1.2601  1.2541  1.2541  1.0360
  1.0360  0.7749  0.7749  0.7892  0.7892  0.5945  0.5945  0.7050  0.5084  0.5084
  0.3508  0.3508  0.4189  0.4189  0.2666  0.2666  0.5170  0.5170  0.3066  0.4091
  0.4091  0.4253  0.4253  0.3436  0.3436  0.4286  0.3786

  free energy =  -0.143624456602E+04  energy without entropy=  -0.143617270387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3267(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0915
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2609: real time    2.2611
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3232: real time    2.3825

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3485617E-04  (-0.5649354E-04)
 number of electron     896.0000160 magnetization 
 augmentation part      199.6485894 magnetization 

  free energy =  -0.143624460087E+04  energy without entropy=  -0.143617284361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0699: real time    0.0699
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5641: real time    0.5654
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0002
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.83237-17226.29800-17103.18052   -58.85154  -558.09266   -12.89402
  Hartree  2573.93699  2520.35650  2613.31108  -107.37802  -447.99107   -25.92510
  E(xc)   -3989.77920 -3990.93014 -3988.69606    -0.14396     0.53507    -1.76065
  Local    2320.86459  2418.80437  2192.61868   174.21107   999.63561    44.74499
  n-local -2680.02106 -2680.02106 -2680.02106     0.00000     0.00000     0.00000
  augment  1408.33291  1408.33291  1408.33291     0.00000     0.00000     0.00000
  Kinetic 10510.87566 10492.33613 10498.26377     2.76432     4.91517    -9.06269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.25396   -33.05078   -35.00267    10.60187    -0.99787    -4.89748
  in kB     -17.22900   -23.47789   -24.86443     7.53112    -0.70885    -3.47896
  external pressure =      -21.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.23 kB
  Total+kin.     3.336      -7.428      -5.602       4.767       0.761      -3.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.24460087 eV

  energy  without entropy=    -1436.17284361  energy(sigma->0) =    -1436.22068178
 
 d Force =-0.2080413E+00[-0.343E+00,-0.729E-01]  d Energy =-0.2079549E+00-0.864E-04
 d Force =-0.1932884E+02[-0.218E+02,-0.169E+02]  d Ewald  =-0.1932831E+02-0.528E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1691


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.244601  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.845913 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5272: real time    0.6638
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4624.59       4584.94

    ORTHCH:  cpu time    0.2633: real time    0.2633
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time   15.5174: real time   16.0598


--------------------------------------- Iteration   3268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0597
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8383: real time    3.8615

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2307853E+00  (-0.6897652E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.6604640 magnetization 

  free energy =  -0.143601378068E+04  energy without entropy=  -0.143595023351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0753
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6551: real time    3.6555
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7978: real time    3.8254

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9307556E-02  (-0.9921554E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.6583576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1192  2.1192  1.6443  1.6443  1.6328  1.6328  1.3323  1.3323  1.2097  1.2097
  1.1069  0.8160  0.8160  0.7192  0.7192  0.7609  0.7142  0.7142  0.5132  0.5132
  0.4544  0.4544  0.5792  0.2322  0.3631  0.3631  0.4970  0.4970  0.3064  0.3064
  0.4131  0.4131  0.4505  0.4505  0.3438  0.3438  0.4027  0.4027  0.3784

  free energy =  -0.143602308823E+04  energy without entropy=  -0.143595954420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0739
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4465: real time    3.4469
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5754: real time    3.6161

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3968043E-03  (-0.5773309E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.6589437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.0457  1.7406  1.7406  1.7835  1.7835  1.6481  1.6481  1.0620  1.0620  0.8720
  0.8720  0.9211  0.8424  0.7323  0.7323  0.6692  0.4269  0.4269  0.4031  0.4031
  0.5276  0.5276  0.2438  0.5766  0.3151  0.3151  0.4416  0.4416  0.4129  0.4129
  0.4373  0.3819  0.3819  0.3856  0.3655

  free energy =  -0.143602348504E+04  energy without entropy=  -0.143595983484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3268(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0742
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.4060: real time    2.4063
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4825: real time    2.5081

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2722042E-04  (-0.7994692E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.6589437 magnetization 

  free energy =  -0.143602351226E+04  energy without entropy=  -0.143595982518E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0721: real time    0.0721
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0644: real time    0.0661
    FORHAR:  cpu time    0.0402: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.69364-17218.30551-17096.60223   -49.35428  -564.19441   -18.63554
  Hartree  2582.40361  2527.25354  2617.86377  -100.76475  -454.47991   -27.99832
  E(xc)   -3989.98617 -3991.06161 -3989.02065    -0.04522     0.48795    -1.83148
  Local    2306.48185  2404.66780  2182.76735   157.82033  1012.62307    51.80871
  n-local -2680.57866 -2680.57866 -2680.57866     0.00000     0.00000     0.00000
  augment  1408.24466  1408.24466  1408.24466     0.00000     0.00000     0.00000
  Kinetic 10512.36494 10492.17386 10499.74634     2.84746     4.78448    -8.78019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.39489   -33.23740   -33.21089    10.50354    -0.77881    -5.43682
  in kB     -16.61875   -23.61046   -23.59163     7.46127    -0.55323    -3.86209
  external pressure =      -21.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.65 kB
  Total+kin.     3.867      -7.660      -4.160       4.837       1.112      -3.561


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02351226 eV

  energy  without entropy=    -1435.95982518  energy(sigma->0) =    -1436.00228323
 
 d Force =-0.2209464E+00[-0.355E+00,-0.866E-01]  d Energy =-0.2210886E+00 0.142E-03
 d Force =-0.2071032E+02[-0.232E+02,-0.183E+02]  d Ewald  =-0.2070966E+02-0.667E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1604


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.023512  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.624825 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5304: real time    0.6778
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4623.19       4589.02

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.6634: real time   16.0973


--------------------------------------- Iteration   3269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0639
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8315: real time    3.8318
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9594: real time    3.9870

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2363882E+00  (-0.7139264E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6716480 magnetization 

  free energy =  -0.143578709680E+04  energy without entropy=  -0.143573149500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6339: real time    3.6342
       DOS:  cpu time    0.0020: real time    0.0917
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7626: real time    3.8871

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9509330E-02  (-0.1016132E-01)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6733502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.0297  2.0297  1.7507  1.6898  1.6898  1.5572  1.4450  1.4450  1.2443  0.9796
  0.8888  0.8888  0.8184  0.7541  0.7541  0.4952  0.4952  0.6122  0.6122  0.4174
  0.4174  0.4431  0.4431  0.5599  0.5599  0.2756  0.4278  0.4278  0.3145  0.3326
  0.3618  0.3618  0.4035  0.4035  0.4010  0.4096  0.4096

  free energy =  -0.143579660613E+04  energy without entropy=  -0.143574032823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1067: real time    0.3484
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5927: real time    3.5931
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7919: real time    4.0349

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3921578E-03  (-0.6368951E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6720004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.0668  2.0668  1.7397  1.7397  1.7906  1.5236  1.5236  1.5377  1.1585  0.8948
  0.8948  0.9805  0.8159  0.7554  0.7554  0.5934  0.5934  0.6354  0.6354  0.4070
  0.4070  0.4477  0.4477  0.5342  0.5342  0.2925  0.2925  0.2766  0.4279  0.4279
  0.4506  0.3449  0.3619  0.3619  0.4056  0.4056  0.4057  0.4057

  free energy =  -0.143579699829E+04  energy without entropy=  -0.143574143284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3269(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0755
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.3230: real time    2.3232
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3843: real time    2.4274

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2102251E-04  (-0.7023338E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6720004 magnetization 

  free energy =  -0.143579701931E+04  energy without entropy=  -0.143574130295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.98051-17207.78974-17090.91463   -40.59003  -569.19714   -23.90229
  Hartree  2590.22759  2536.24159  2622.49724   -94.31939  -460.05362   -29.90687
  E(xc)   -3990.18162 -3991.18193 -3989.35262     0.05653     0.42753    -1.90206
  Local    2293.34733  2386.02845  2173.80715   142.23389  1023.66690    58.21009
  n-local -2681.20805 -2681.20805 -2681.20805     0.00000     0.00000     0.00000
  augment  1408.19371  1408.19371  1408.19371     0.00000     0.00000     0.00000
  Kinetic 10513.87675 10492.09152 10501.38296     2.91894     4.59943    -8.44622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.35627   -33.25592   -31.22573    10.29994    -0.55691    -5.94735
  in kB     -15.88096   -23.62361   -22.18145     7.31664    -0.39561    -4.22475
  external pressure =      -20.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.94 kB
  Total+kin.     4.500      -7.747      -2.577       4.852       1.451      -3.857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79701931 eV

  energy  without entropy=    -1435.74130295  energy(sigma->0) =    -1435.77844719
 
 d Force =-0.2263590E+00[-0.360E+00,-0.929E-01]  d Energy =-0.2264929E+00 0.134E-03
 d Force =-0.2191662E+02[-0.244E+02,-0.195E+02]  d Ewald  =-0.2191584E+02-0.779E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1299


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.797019  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.398332 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.6769
    FEWALD:  cpu time    0.0078: real time    1.6305

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4623.05       4590.98

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.8407: real time   18.1345


--------------------------------------- Iteration   3270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0944
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7812: real time    3.7816
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9116: real time    3.9681

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2365632E+00  (-0.7276186E-02)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6869914 magnetization 

  free energy =  -0.143556043504E+04  energy without entropy=  -0.143551161877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0863
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5879: real time    3.5883
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7247: real time    3.7729

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1061485E-01  (-0.1128940E-01)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6854611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1429  2.1429  1.7881  1.6442  1.6442  1.4032  1.4032  1.1384  1.0523  1.0523
  0.8493  0.8493  0.7673  0.7673  0.6495  0.6495  0.6150  0.6150  0.4532  0.4532
  0.3920  0.3920  0.5172  0.2768  0.4470  0.4470  0.4021  0.4021  0.3103  0.3428
  0.3428  0.3805  0.3805  0.4100  0.4100

  free energy =  -0.143557104989E+04  energy without entropy=  -0.143552227447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0880
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5511: real time    3.5515
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7064: real time    3.7330

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4693796E-03  (-0.6657071E-03)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6846776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.0989  2.0989  1.7820  1.6763  1.6763  1.4167  1.4167  1.1524  1.0892  1.0892
  0.8531  0.8531  0.7273  0.7273  0.6841  0.6841  0.4628  0.4628  0.6045  0.6045
  0.3912  0.3912  0.5112  0.5112  0.5307  0.2416  0.4134  0.4134  0.3045  0.3363
  0.3363  0.3801  0.3801  0.4139  0.3793  0.3956

  free energy =  -0.143557151927E+04  energy without entropy=  -0.143552288236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3270(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0601
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.3802: real time    2.3805
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.4427: real time    2.4691

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3124751E-04  (-0.7722549E-04)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6846776 magnetization 

  free energy =  -0.143557155052E+04  energy without entropy=  -0.143552287088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.67361-17194.80312-17086.27111   -32.63666  -573.03078   -28.67426
  Hartree  2598.04597  2547.03185  2626.58775   -88.20511  -465.07874   -31.31161
  E(xc)   -3990.37164 -3991.30314 -3989.69013     0.15517     0.35048    -1.97122
  Local    2280.73379  2363.18420  2166.45514   127.72203  1033.06544    63.62209
  n-local -2681.92501 -2681.92501 -2681.92501     0.00000     0.00000     0.00000
  augment  1408.14302  1408.14302  1408.14302     0.00000     0.00000     0.00000
  Kinetic 10515.41233 10492.10693 10503.04080     2.98865     4.37960    -8.11995
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.26661   -33.19675   -29.29101    10.02407    -0.31401    -6.45495
  in kB     -15.10691   -23.58158   -20.80711     7.12068    -0.22306    -4.58532
  external pressure =      -19.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.21 kB
  Total+kin.     5.145      -7.750      -1.029       4.833       1.791      -4.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57155052 eV

  energy  without entropy=    -1435.52287088  energy(sigma->0) =    -1435.55532397
 
 d Force =-0.2255035E+00[-0.359E+00,-0.919E-01]  d Energy =-0.2254688E+00-0.347E-04
 d Force =-0.2293789E+02[-0.254E+02,-0.205E+02]  d Ewald  =-0.2293695E+02-0.932E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1290


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.571551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.172863 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5248: real time    0.6490
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4624.03       4591.55

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.7279: real time   16.4591


--------------------------------------- Iteration   3271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0798
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8234: real time    3.8237
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9500: real time    3.9928

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2292696E+00  (-0.6252668E-02)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6985928 magnetization 

  free energy =  -0.143534224970E+04  energy without entropy=  -0.143530054947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0685
    SETDIJ:  cpu time    0.0254: real time    0.0268
     EDDAV:  cpu time    3.6688: real time    3.6694
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8092: real time    3.8345

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9565675E-02  (-0.1023660E-01)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6989233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.1591  2.0104  1.8627  1.8627  1.4775  1.4775  1.3759  1.3759  1.0883  1.0883
  0.8151  0.8151  0.7993  0.7243  0.7243  0.6826  0.6826  0.5079  0.5079  0.5866
  0.5866  0.3843  0.3843  0.5506  0.5203  0.5203  0.2623  0.3245  0.3245  0.3081
  0.4034  0.4034  0.3646  0.3646  0.4112  0.4112  0.3952  0.3952

  free energy =  -0.143535181538E+04  energy without entropy=  -0.143530984247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.1026
    SETDIJ:  cpu time    0.0258: real time    0.0268
     EDDAV:  cpu time    3.4803: real time    3.4806
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6238: real time    3.6796

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4121253E-03  (-0.5886112E-03)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6983814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1555  1.9435  1.8453  1.8453  1.5469  1.5469  1.3339  1.3339  1.1951  1.1951
  0.9477  0.6979  0.6979  0.7414  0.7414  0.7399  0.7399  0.6388  0.6388  0.4864
  0.4864  0.3819  0.3819  0.2854  0.2854  0.5461  0.5461  0.5153  0.5153  0.2671
  0.3200  0.3200  0.4119  0.4119  0.3822  0.3822  0.4098  0.3827  0.3827

  free energy =  -0.143535222750E+04  energy without entropy=  -0.143531044869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3271(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3921: real time    2.3926
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4710: real time    2.4891

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3299184E-04  (-0.7012844E-04)
 number of electron     896.0000264 magnetization 
 augmentation part      199.6983814 magnetization 

  free energy =  -0.143535226050E+04  energy without entropy=  -0.143531034530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0438
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0017
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.73938-17179.43243-17082.81299   -25.55611  -575.63896   -32.95809
  Hartree  2605.53297  2559.05182  2630.17262   -82.30032  -469.19468   -32.63171
  E(xc)   -3990.55230 -3991.42372 -3990.02483     0.25139     0.25631    -2.03771
  Local    2268.83320  2336.68255  2160.69515   114.25091  1040.39006    68.55432
  n-local -2682.73600 -2682.73600 -2682.73600     0.00000     0.00000     0.00000
  augment  1408.08061  1408.08061  1408.08061     0.00000     0.00000     0.00000
  Kinetic 10516.96012 10492.28685 10504.70832     3.06806     4.12606    -7.83709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.25225   -33.12180   -27.54860     9.71393    -0.06122    -6.91028
  in kB     -14.38635   -23.52834   -19.56937     6.90037    -0.04348    -4.90877
  external pressure =      -19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.54 kB
  Total+kin.     5.717      -7.715       0.379       4.804       2.122      -4.373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.35226050 eV

  energy  without entropy=    -1435.31034530  energy(sigma->0) =    -1435.33828877
 
 d Force =-0.2196643E+00[-0.353E+00,-0.859E-01]  d Energy =-0.2192900E+00-0.374E-03
 d Force =-0.2376408E+02[-0.262E+02,-0.214E+02]  d Ewald  =-0.2376302E+02-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0102

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.352260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.953573 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5322: real time    0.6100
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4622.20       4596.19

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.7977: real time   16.1474


--------------------------------------- Iteration   3272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8261: real time    3.8264
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9528: real time    3.9781

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2185511E+00  (-0.5077011E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7119218 magnetization 

  free energy =  -0.143513367645E+04  energy without entropy=  -0.143509756150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6671: real time    3.6675
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7966: real time    3.8258

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8630194E-02  (-0.9271461E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7098770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.0659  2.0659  1.8706  1.8706  1.4794  1.4794  1.3118  1.3118  0.9597  0.9597
  0.7190  0.7190  0.7794  0.7794  0.7154  0.5104  0.5104  0.5265  0.5265  0.3697
  0.3697  0.5704  0.5316  0.5316  0.2474  0.3099  0.3099  0.4565  0.3882  0.3882
  0.3466  0.3560  0.3560  0.4007  0.4007  0.4068

  free energy =  -0.143514230665E+04  energy without entropy=  -0.143510637828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0642
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3664: real time    3.3668
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5069: real time    3.5260

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4086222E-03  (-0.5399616E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7100904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.1216  2.0768  1.8475  1.8475  1.5522  1.5522  1.3300  1.3300  0.9569  0.9569
  0.8684  0.8684  0.6479  0.6479  0.7293  0.5348  0.5348  0.6612  0.6612  0.3917
  0.3917  0.4794  0.4794  0.2465  0.3191  0.3191  0.4899  0.4899  0.3459  0.3459
  0.4146  0.4146  0.4352  0.3741  0.3741  0.3869  0.3387

  free energy =  -0.143514271527E+04  energy without entropy=  -0.143510668288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3272(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0645
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2743: real time    2.2745
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3359: real time    2.3673

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5141775E-04  (-0.6394486E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.7100904 magnetization 

  free energy =  -0.143514276669E+04  energy without entropy=  -0.143510673769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5579: real time    0.5583
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.12973-17161.80157-17080.66678   -19.39370  -576.98097   -36.78665
  Hartree  2612.74368  2572.75884  2633.30045   -76.74918  -472.51466   -33.71721
  E(xc)   -3990.72293 -3991.55267 -3990.34645     0.34153     0.15076    -2.09803
  Local    2257.63372  2306.23518  2156.65710   102.04631  1045.74497    72.93504
  n-local -2683.64411 -2683.64411 -2683.64411     0.00000     0.00000     0.00000
  augment  1407.98687  1407.98687  1407.98687     0.00000     0.00000     0.00000
  Kinetic 10518.46991 10492.67194 10506.27072     3.15395     3.82315    -7.63969
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.29407   -32.97700   -26.07368     9.39891     0.22325    -7.30653
  in kB     -13.70570   -23.42548   -18.52165     6.67659     0.15859    -5.19026
  external pressure =      -18.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.07 kB
  Total+kin.     6.233      -7.604       1.590       4.784       2.458      -4.564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14276669 eV

  energy  without entropy=    -1435.10673769  energy(sigma->0) =    -1435.13075702
 
 d Force =-0.2096123E+00[-0.344E+00,-0.755E-01]  d Energy =-0.2094938E+00-0.118E-03
 d Force =-0.2438771E+02[-0.268E+02,-0.220E+02]  d Ewald  =-0.2438653E+02-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1485


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.142767  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.744079 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5330: real time    0.6353
    FEWALD:  cpu time    0.0076: real time    0.0108

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4620.23       4597.31

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5420: real time   15.8674


--------------------------------------- Iteration   3273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0678
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8225: real time    3.8228
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9491: real time    3.9813

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2068955E+00  (-0.6108621E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7232293 magnetization 

  free energy =  -0.143493581979E+04  energy without entropy=  -0.143490492811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0828
    SETDIJ:  cpu time    0.0255: real time    0.0277
     EDDAV:  cpu time    3.6514: real time    3.6517
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7800: real time    3.8308

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9520013E-02  (-0.1014914E-01)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7206804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1004  2.0759  1.8390  1.8390  1.7438  1.7438  1.3070  1.3070  1.0824  1.0824
  0.9719  0.9719  0.7463  0.7463  0.6409  0.6409  0.7187  0.5112  0.5112  0.6062
  0.6062  0.2109  0.3808  0.3808  0.4737  0.4737  0.5521  0.3223  0.3223  0.3385
  0.3385  0.4531  0.4531  0.3472  0.3824  0.3824  0.3999  0.3999  0.4197

  free energy =  -0.143494533981E+04  energy without entropy=  -0.143491437411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0726
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4558: real time    3.4566
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5940: real time    3.6234

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4532254E-03  (-0.5745246E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7214103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2326  2.0429  1.8837  1.7527  1.7527  1.6535  1.3342  1.1489  1.1489  1.0129
  0.7114  0.7114  0.7072  0.7072  0.5622  0.5622  0.6500  0.6500  0.2038  0.5159
  0.5159  0.4850  0.4850  0.4007  0.4007  0.3301  0.3301  0.3850  0.3850  0.4015
  0.4015  0.3366  0.3366  0.3715  0.3715

  free energy =  -0.143494579303E+04  energy without entropy=  -0.143491479965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3273(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0732
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3165: real time    2.3167
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3905: real time    2.4182

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4796213E-04  (-0.6540492E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7214103 magnetization 

  free energy =  -0.143494584099E+04  energy without entropy=  -0.143491487044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0420: real time    0.0422
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.78811-17142.06757-17079.93909   -14.18024  -577.03408   -40.21825
  Hartree  2619.40880  2587.84264  2635.78919   -71.48026  -474.68453   -34.97831
  E(xc)   -3990.87478 -3991.68599 -3990.64568     0.42412     0.03363    -2.15698
  Local    2247.31331  2272.25222  2154.59171    91.07758  1048.75173    77.26625
  n-local -2684.64381 -2684.64381 -2684.64381     0.00000     0.00000     0.00000
  augment  1407.87257  1407.87257  1407.87257     0.00000     0.00000     0.00000
  Kinetic 10519.90622 10493.28446 10507.71133     3.24344     3.48739    -7.53920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.43728   -32.77696   -24.89525     9.08464     0.55414    -7.62648
  in kB     -13.09708   -23.28338   -17.68455     6.45335     0.39364    -5.41753
  external pressure =      -18.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.61 kB
  Total+kin.     6.665      -7.429       2.580       4.771       2.810      -4.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.94584099 eV

  energy  without entropy=    -1434.91487044  energy(sigma->0) =    -1434.93551748
 
 d Force =-0.1970521E+00[-0.332E+00,-0.618E-01]  d Energy =-0.1969257E+00-0.126E-03
 d Force =-0.2480478E+02[-0.272E+02,-0.224E+02]  d Ewald  =-0.2480349E+02-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1302


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.945841  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.547154 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5320: real time    0.6249
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4624.31       4595.06

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6788: real time   16.0276


--------------------------------------- Iteration   3274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0582
    SETDIJ:  cpu time    0.0255: real time    0.0279
     EDDAV:  cpu time    3.7898: real time    3.7901
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9152: real time    3.9461

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1940395E+00  (-0.6901219E-02)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7330080 magnetization 

  free energy =  -0.143475175349E+04  energy without entropy=  -0.143472451339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0747
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6084: real time    3.6088
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7485: real time    3.7724

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1035106E-01  (-0.1097652E-01)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7311090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2698  2.0582  1.8620  1.8620  1.8735  1.7245  1.3380  1.1554  1.1554  0.9114
  0.7928  0.7928  0.7271  0.7271  0.7476  0.6113  0.6113  0.5064  0.5064  0.6122
  0.5629  0.5629  0.2076  0.5270  0.3906  0.3906  0.3335  0.3335  0.4271  0.4271
  0.3835  0.3835  0.3379  0.3520  0.3520  0.3908  0.3755

  free energy =  -0.143476210455E+04  energy without entropy=  -0.143473490602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0795
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4617: real time    3.4622
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6033: real time    3.6359

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4566692E-03  (-0.5687507E-03)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7322860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1559  2.1559  1.8566  1.8566  1.8381  1.7742  1.3379  1.1603  1.1603  0.8883
  0.8883  0.7830  0.7830  0.7144  0.7144  0.7013  0.7013  0.5245  0.5245  0.2224
  0.5575  0.5575  0.5484  0.5004  0.5004  0.3205  0.3205  0.3862  0.3862  0.4241
  0.4241  0.3828  0.3828  0.3360  0.3537  0.3537  0.4093  0.4020

  free energy =  -0.143476256121E+04  energy without entropy=  -0.143473548960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3274(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0282
     EDDAV:  cpu time    2.2893: real time    2.2896
       DOS:  cpu time    0.0020: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.3505: real time    2.3884

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3765388E-04  (-0.5883893E-04)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7322860 magnetization 

  free energy =  -0.143476259887E+04  energy without entropy=  -0.143473552293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0664: real time    0.0664
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5583: real time    0.5587
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0432: real time    0.0433
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.64952-17120.42233-17080.71480    -9.93272  -575.79297   -43.33544
  Hartree  2625.93238  2604.22289  2637.82154   -66.76926  -476.13439   -36.11470
  E(xc)   -3990.99987 -3991.81427 -3990.91121     0.49566    -0.09385    -2.20972
  Local    2237.45317  2235.07938  2154.43858    81.67011  1049.82827    81.31312
  n-local -2685.77982 -2685.77982 -2685.77982     0.00000     0.00000     0.00000
  augment  1407.75367  1407.75367  1407.75367     0.00000     0.00000     0.00000
  Kinetic 10521.26296 10494.15257 10509.01802     3.33130     3.10630    -7.55344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.65851   -32.43939   -24.00549     8.79509     0.91335    -7.90018
  in kB     -12.54387   -23.04359   -17.05250     6.24767     0.64881    -5.61195
  external pressure =      -17.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.08 kB
  Total+kin.     7.035      -7.134       3.349       4.780       3.167      -4.814


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76259887 eV

  energy  without entropy=    -1434.73552293  energy(sigma->0) =    -1434.75357355
 
 d Force =-0.1833142E+00[-0.320E+00,-0.469E-01]  d Energy =-0.1832421E+00-0.721E-04
 d Force =-0.2500944E+02[-0.274E+02,-0.227E+02]  d Ewald  =-0.2500811E+02-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.762599  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.363911 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5328: real time    0.6423
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4623.75       4593.94

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5708: real time   15.9041


--------------------------------------- Iteration   3275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0716
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8028: real time    3.8033
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9292: real time    3.9645

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1802874E+00  (-0.6885893E-02)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7441653 magnetization 

  free energy =  -0.143458227382E+04  energy without entropy=  -0.143455842945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0694
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6098: real time    3.6101
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7389: real time    3.7746

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1051168E-01  (-0.1109484E-01)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7401427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.2673  2.0644  1.8120  1.8120  1.7502  1.7502  1.1347  1.1347  1.0143  1.0143
  0.8713  0.8713  0.7208  0.7208  0.6702  0.6702  0.2071  0.4802  0.4802  0.5168
  0.5168  0.3999  0.3999  0.3277  0.3277  0.4540  0.4540  0.3181  0.3661  0.3661
  0.3451  0.4054  0.4054  0.4616  0.4376

  free energy =  -0.143459278551E+04  energy without entropy=  -0.143456889215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0682
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4889: real time    3.4893
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6300: real time    3.6540

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4682225E-03  (-0.5863663E-03)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7407718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.2978  2.0614  1.8075  1.8075  1.7925  1.7925  1.1748  1.1748  1.0550  1.0550
  0.7502  0.7502  0.7838  0.7838  0.7556  0.7556  0.5091  0.5091  0.2069  0.5241
  0.5241  0.3935  0.3935  0.4298  0.4298  0.4646  0.4646  0.3413  0.3413  0.4499
  0.3183  0.3595  0.3595  0.3884  0.3884  0.3419

  free energy =  -0.143459325373E+04  energy without entropy=  -0.143456923627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3275(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0655
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3273: real time    2.3276
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3889: real time    2.4214

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4570922E-04  (-0.6406603E-04)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7407718 magnetization 

  free energy =  -0.143459329944E+04  energy without entropy=  -0.143456936805E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5665: real time    0.5668
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.64523-17097.09048-17083.05374    -6.65855  -573.27113   -46.23934
  Hartree  2631.89623  2621.42973  2639.28437   -62.42628  -476.46016   -37.40024
  E(xc)   -3991.10554 -3991.94711 -3991.14312     0.55775    -0.22922    -2.25867
  Local    2228.28197  2195.28352  2156.27353    73.67653  1048.55397    85.47433
  n-local -2686.96105 -2686.96105 -2686.96105     0.00000     0.00000     0.00000
  augment  1407.59866  1407.59866  1407.59866     0.00000     0.00000     0.00000
  Kinetic 10522.50706 10495.27658 10510.11829     3.38032     2.70035    -7.65373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.05938   -32.04164   -23.51453     8.52977     1.29381    -8.07765
  in kB     -12.11827   -22.76104   -16.70374     6.05919     0.91907    -5.73803
  external pressure =      -17.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.44 kB
  Total+kin.     7.276      -6.776       3.818       4.806       3.523      -4.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.59329944 eV

  energy  without entropy=    -1434.56936805  energy(sigma->0) =    -1434.58532231
 
 d Force =-0.1693921E+00[-0.307E+00,-0.315E-01]  d Energy =-0.1692994E+00-0.927E-04
 d Force =-0.2499872E+02[-0.273E+02,-0.227E+02]  d Ewald  =-0.2499737E+02-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.593299  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.194612 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5319: real time    0.6053
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4624.31       4589.16

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6442: real time   15.9554


--------------------------------------- Iteration   3276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0947
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.8027: real time    3.8031
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9330: real time    3.9881

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1675265E+00  (-0.7048276E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7486602 magnetization 

  free energy =  -0.143442572722E+04  energy without entropy=  -0.143440429533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0624
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6377: real time    3.6381
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7762: real time    3.7967

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1048652E-01  (-0.1111094E-01)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7495574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.2715  2.0577  1.9557  1.9557  1.6632  1.6632  1.3692  1.1634  1.1634  1.0564
  1.0564  0.7802  0.7802  0.7697  0.7697  0.6699  0.2059  0.5786  0.5786  0.4224
  0.4224  0.5139  0.5139  0.5550  0.4339  0.4339  0.4716  0.4716  0.3634  0.3634
  0.3192  0.3590  0.3590  0.4214  0.4214  0.3413  0.3757  0.3681

  free energy =  -0.143443621374E+04  energy without entropy=  -0.143441519524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0733
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4606: real time    3.4609
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5897: real time    3.6292

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4554077E-03  (-0.6160831E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7493520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.2730  2.0738  1.9620  1.9620  1.6605  1.6605  1.3575  1.1655  1.1655  1.0712
  1.0712  0.8096  0.8096  0.7886  0.7886  0.7004  0.5006  0.5006  0.5240  0.5240
  0.5600  0.5600  0.2063  0.4137  0.4137  0.4713  0.4713  0.3652  0.3652  0.4699
  0.4263  0.4263  0.3747  0.3747  0.3286  0.3490  0.3490  0.3573  0.3778

  free energy =  -0.143443666915E+04  energy without entropy=  -0.143441532332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3276(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3233: real time    2.3235
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3975: real time    2.4136

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3853785E-04  (-0.6787362E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7493520 magnetization 

  free energy =  -0.143443670768E+04  energy without entropy=  -0.143441540750E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5678: real time    0.5681
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.70940-17072.32704-17086.98457    -4.35966  -569.49885   -49.04432
  Hartree  2637.62488  2639.67203  2639.94384   -58.63660  -475.75673   -38.80272
  E(xc)   -3991.17957 -3992.07026 -3991.32628     0.60822    -0.37048    -2.31167
  Local    2219.50376  2152.98305  2160.44713    67.30055  1045.04349    89.79284
  n-local -2688.17843 -2688.17843 -2688.17843     0.00000     0.00000     0.00000
  augment  1407.44615  1407.44615  1407.44615     0.00000     0.00000     0.00000
  Kinetic 10523.61118 10496.58262 10510.98605     3.37546     2.26925    -7.79297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.51291   -31.52336   -23.29758     8.28796     1.68668    -8.15884
  in kB     -11.73008   -22.39287   -16.54963     5.88742     1.19815    -5.79570
  external pressure =      -16.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.75 kB
  Total+kin.     7.482      -6.314       4.070       4.844       3.875      -4.864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43670768 eV

  energy  without entropy=    -1434.41540750  energy(sigma->0) =    -1434.42960762
 
 d Force =-0.1563800E+00[-0.296E+00,-0.169E-01]  d Energy =-0.1565918E+00 0.212E-03
 d Force =-0.2476983E+02[-0.271E+02,-0.225E+02]  d Ewald  =-0.2476852E+02-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.436708  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.038020 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5303: real time    0.6299
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4622.77       4590.28

    ORTHCH:  cpu time    0.2609: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.6771: real time   15.9898


--------------------------------------- Iteration   3277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0681
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7729: real time    3.7733
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8993: real time    3.9313

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1552272E+00  (-0.6475545E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7584113 magnetization 

  free energy =  -0.143428144194E+04  energy without entropy=  -0.143426295312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0641
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6605: real time    3.6609
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7977: real time    3.8187

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9605010E-02  (-0.1018518E-01)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7548896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1172  2.1172  1.9676  1.9676  1.5285  1.5285  1.1399  1.1399  1.0825  1.0825
  0.8227  0.8227  0.7997  0.7997  0.6138  0.6138  0.3988  0.3988  0.4867  0.4867
  0.5811  0.5811  0.2559  0.2559  0.3885  0.3885  0.4878  0.4504  0.4504  0.3853
  0.3853  0.3459  0.3459  0.4002  0.4002  0.3983

  free energy =  -0.143429104695E+04  energy without entropy=  -0.143427237769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0799
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4587: real time    3.4591
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0592: real time    0.0606
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6364

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3931412E-03  (-0.5628041E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7568684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1266  2.1266  1.9661  1.9661  1.5725  1.5725  1.2137  1.2137  1.0696  1.0696
  0.8551  0.8551  0.7921  0.7921  0.7374  0.7374  0.3951  0.3951  0.4541  0.4541
  0.5021  0.5021  0.2538  0.2538  0.5265  0.5265  0.4879  0.3027  0.3901  0.3901
  0.3889  0.3889  0.3539  0.3539  0.3705  0.4175  0.4175

  free energy =  -0.143429144010E+04  energy without entropy=  -0.143427269306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3277(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0879
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2723: real time    2.2725
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3343: real time    2.3886

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4270211E-04  (-0.6115921E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7568684 magnetization 

  free energy =  -0.143429148280E+04  energy without entropy=  -0.143427274035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.78522-17046.41108-17092.50472    -3.03139  -564.51875   -51.87181
  Hartree  2642.78250  2658.65626  2640.03949   -55.37192  -473.82456   -40.65821
  E(xc)   -3991.22038 -3992.17434 -3991.45505     0.65097    -0.51461    -2.36759
  Local    2211.36513  2108.74497  2166.68357    62.54160  1039.07359    94.69771
  n-local -2689.38133 -2689.38133 -2689.38133     0.00000     0.00000     0.00000
  augment  1407.30090  1407.30090  1407.30090     0.00000     0.00000     0.00000
  Kinetic 10524.59229 10498.03961 10511.62716     3.27324     1.83617    -7.93872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.97759   -30.85648   -23.32144     8.06250     2.05184    -8.13863
  in kB     -11.34981   -21.91915   -16.56658     5.72727     1.45754    -5.78134
  external pressure =      -16.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.03 kB
  Total+kin.     7.687      -5.730       4.127       4.887       4.195      -4.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.29148280 eV

  energy  without entropy=    -1434.27274035  energy(sigma->0) =    -1434.28523532
 
 d Force =-0.1450650E+00[-0.286E+00,-0.369E-02]  d Energy =-0.1452249E+00 0.160E-03
 d Force =-0.2432105E+02[-0.266E+02,-0.220E+02]  d Ewald  =-0.2431982E+02-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.291483  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.892795 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5446: real time    0.7054
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4624.03       4591.69

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5915: real time   15.9937


--------------------------------------- Iteration   3278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0911
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7980: real time    3.7983
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9235: real time    3.9786

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1453717E+00  (-0.6034819E-02)
 number of electron     896.0000266 magnetization 
 augmentation part      199.7629139 magnetization 

  free energy =  -0.143414606842E+04  energy without entropy=  -0.143412983200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6977: real time    3.6981
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8435: real time    3.8618

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9111314E-02  (-0.9743136E-02)
 number of electron     896.0000266 magnetization 
 augmentation part      199.7621562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.1724  2.1724  1.8654  1.8654  1.7125  1.7125  1.2351  1.2351  1.1026  1.1026
  0.8940  0.8940  0.8085  0.8085  0.8441  0.8441  0.5915  0.5915  0.5673  0.5673
  0.5031  0.5031  0.4049  0.4049  0.2676  0.2676  0.4494  0.4494  0.4180  0.4180
  0.3866  0.3866  0.3342  0.3342  0.3364  0.3364  0.4323  0.3888  0.3888

  free energy =  -0.143415517973E+04  energy without entropy=  -0.143413919048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3868: real time    3.3871
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5147: real time    3.5496

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3915804E-03  (-0.5310582E-03)
 number of electron     896.0000266 magnetization 
 augmentation part      199.7617628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2030  2.2030  1.8640  1.8640  1.5002  1.5002  1.0717  1.0717  1.0248  0.9486
  0.9486  0.7593  0.7593  0.7748  0.7748  0.5228  0.5228  0.6058  0.6058  0.4270
  0.4270  0.2814  0.2814  0.2650  0.3940  0.3940  0.4986  0.4986  0.3691  0.3691
  0.3577  0.3577  0.4309  0.4309  0.4250

  free energy =  -0.143415557131E+04  energy without entropy=  -0.143413950801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3278(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.1134
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2997: real time    2.2999
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3624: real time    2.4392

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3865718E-04  (-0.6317636E-04)
 number of electron     896.0000266 magnetization 
 augmentation part      199.7617628 magnetization 

  free energy =  -0.143415560997E+04  energy without entropy=  -0.143413950063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0627: real time    0.0627
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0426: real time    0.0428
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.83109-17019.64250-17099.57890    -2.66788  -558.38146   -54.84156
  Hartree  2647.74581  2677.98557  2639.53274   -52.63942  -470.91371   -42.81081
  E(xc)   -3991.23513 -3992.26068 -3991.53642     0.68404    -0.65452    -2.42711
  Local    2203.40481  2063.25479  2174.96962    59.38329  1030.97965   100.13792
  n-local -2690.48608 -2690.48608 -2690.48608     0.00000     0.00000     0.00000
  augment  1407.14970  1407.14970  1407.14970     0.00000     0.00000     0.00000
  Kinetic 10525.40032 10499.52679 10511.99353     3.06918     1.38322    -8.03662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.48315   -30.10390   -23.58729     7.82921     2.41318    -7.97818
  in kB     -10.99858   -21.38455   -16.75543     5.56154     1.71422    -5.66737
  external pressure =      -16.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.26 kB
  Total+kin.     7.874      -5.070       3.986       4.915       4.502      -4.662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.15560997 eV

  energy  without entropy=    -1434.13950063  energy(sigma->0) =    -1434.15024019
 
 d Force =-0.1358946E+00[-0.279E+00, 0.721E-02]  d Energy =-0.1358728E+00-0.218E-04
 d Force =-0.2364959E+02[-0.259E+02,-0.214E+02]  d Ewald  =-0.2364849E+02-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1424


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.155610  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.756923 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5363: real time    0.6397
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4621.92       4594.78

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6055: real time   16.0631


--------------------------------------- Iteration   3279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0717
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7885: real time    3.7889
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9127: real time    3.9499

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1386447E+00  (-0.6372020E-02)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7656262 magnetization 

  free energy =  -0.143401692658E+04  energy without entropy=  -0.143400356040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0755
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6391: real time    3.6395
       DOS:  cpu time    0.0017: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8098

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9903797E-02  (-0.1053612E-01)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7655317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.1950  2.1950  1.8034  1.8034  1.7849  1.7849  1.0719  1.0719  1.0519  1.0519
  0.7590  0.7590  0.8405  0.8405  0.8126  0.6607  0.6607  0.5259  0.5259  0.4324
  0.4324  0.4865  0.4865  0.2871  0.2871  0.2657  0.5262  0.4913  0.4913  0.3364
  0.3364  0.3711  0.3711  0.3981  0.3981  0.4293  0.4293

  free energy =  -0.143402683038E+04  energy without entropy=  -0.143401330570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0716
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4323: real time    3.4326
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5613: real time    3.5991

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4359186E-03  (-0.5666609E-03)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7648956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1818  2.1818  1.8682  1.8682  1.7751  1.7751  1.0695  1.0695  1.0458  0.9327
  0.9327  0.7642  0.7642  0.8331  0.8331  0.7394  0.7394  0.4928  0.4928  0.2449
  0.2873  0.2873  0.5825  0.5547  0.4328  0.4328  0.4746  0.4746  0.4925  0.4925
  0.3990  0.3990  0.4330  0.3401  0.3659  0.3659  0.3859  0.3859

  free energy =  -0.143402726630E+04  energy without entropy=  -0.143401382005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3279(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0807
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2949: real time    2.2953
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3565: real time    2.4034

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4227304E-04  (-0.6515473E-04)
 number of electron     896.0000187 magnetization 
 augmentation part      199.7648956 magnetization 

  free energy =  -0.143402730857E+04  energy without entropy=  -0.143401390277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.82297-16992.33841-17108.13821    -3.26393  -551.14077   -58.06537
  Hartree  2651.97752  2697.49085  2638.40271   -50.49461  -466.85107   -45.53773
  E(xc)   -3991.22519 -3992.32297 -3991.57299     0.70652    -0.79494    -2.49679
  Local    2196.04290  2016.91420  2185.18130    57.86884  1020.55008   106.45137
  n-local -2691.43638 -2691.43638 -2691.43638     0.00000     0.00000     0.00000
  augment  1406.99010  1406.99010  1406.99010     0.00000     0.00000     0.00000
  Kinetic 10526.05274 10500.95789 10512.10276     2.77762     0.95351    -8.05052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.05276   -29.37619   -24.10220     7.59443     2.71681    -7.69904
  in kB     -10.69285   -20.86762   -17.12119     5.39477     1.92991    -5.46908
  external pressure =      -16.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.42 kB
  Total+kin.     8.029      -4.416       3.639       4.930       4.758      -4.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.02730857 eV

  energy  without entropy=    -1434.01390277  energy(sigma->0) =    -1434.02283997
 
 d Force =-0.1284557E+00[-0.273E+00, 0.160E-01]  d Energy =-0.1283014E+00-0.154E-03
 d Force =-0.2275383E+02[-0.250E+02,-0.205E+02]  d Ewald  =-0.2275292E+02-0.913E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1401


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0148

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.027309  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.628621 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5321: real time    0.6909
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4626.84       4592.11

    ORTHCH:  cpu time    0.2510: real time    0.2511
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.5620: real time   16.0027


--------------------------------------- Iteration   3280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0705
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7525: real time    3.7529
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8802: real time    3.9144

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1349999E+00  (-0.8383386E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7676335 magnetization 

  free energy =  -0.143389226643E+04  energy without entropy=  -0.143388082993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6473: real time    3.6478
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8097

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1224018E-01  (-0.1281246E-01)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7647802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  1.9584  1.8997  1.8997  1.8317  1.7093  1.7093  1.1683  1.1683  1.1337  1.1337
  0.7683  0.7683  0.7521  0.7521  0.7415  0.7415  0.6032  0.6032  0.4944  0.4944
  0.3964  0.3964  0.2619  0.2619  0.2837  0.4665  0.4665  0.4416  0.3944  0.3944
  0.3647  0.3647  0.3471  0.3938  0.3938

  free energy =  -0.143390450660E+04  energy without entropy=  -0.143389317622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0808
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3994: real time    3.4002
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5445: real time    3.5762

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5408362E-03  (-0.6654316E-03)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7658757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  1.8744  1.8744  1.9384  1.8555  1.7059  1.7059  1.2268  1.2268  1.1197  1.1197
  0.8092  0.8092  0.7641  0.7641  0.7047  0.7047  0.6549  0.6549  0.4073  0.4073
  0.2594  0.2594  0.4673  0.4673  0.5040  0.5040  0.2841  0.4435  0.4435  0.4477
  0.3675  0.3675  0.3815  0.3815  0.3511  0.3511

  free energy =  -0.143390504744E+04  energy without entropy=  -0.143389356621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3280(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0783
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3005: real time    2.3009
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3794: real time    2.4069

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4479612E-04  (-0.7565228E-04)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7658757 magnetization 

  free energy =  -0.143390509224E+04  energy without entropy=  -0.143389371176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17133.75995-16964.82713-17118.07964    -4.81570  -542.84994   -61.63819
  Hartree  2655.72466  2717.09751  2636.57924   -48.99697  -461.76966   -48.65893
  E(xc)   -3991.19753 -3992.35912 -3991.57061     0.71785    -0.93580    -2.57174
  Local    2189.03439  1970.15362  2197.30706    58.07559  1007.96146   113.52284
  n-local -2692.21254 -2692.21254 -2692.21254     0.00000     0.00000     0.00000
  augment  1406.81563  1406.81563  1406.81563     0.00000     0.00000     0.00000
  Kinetic 10526.56730 10502.28974 10511.98110     2.39417     0.54584    -7.97003
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.65953   -28.67378   -24.81125     7.37493     2.95190    -7.31606
  in kB     -10.41352   -20.36866   -17.62487     5.23885     2.09691    -5.19703
  external pressure =      -16.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.51 kB
  Total+kin.     8.174      -3.769       3.127       4.944       4.955      -4.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.90509224 eV

  energy  without entropy=    -1433.89371176  energy(sigma->0) =    -1433.90129875
 
 d Force =-0.1221753E+00[-0.268E+00, 0.234E-01]  d Energy =-0.1222163E+00 0.410E-04
 d Force =-0.2163364E+02[-0.239E+02,-0.194E+02]  d Ewald  =-0.2163294E+02-0.697E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1354


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.905092  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.506405 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5369: real time    0.6837
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4624.03       4590.00

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5579: real time   15.9635


--------------------------------------- Iteration   3281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0971
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8060: real time    3.8064
       DOS:  cpu time    0.0019: real time    0.0047
    CHARGE:  cpu time    0.0578: real time    0.0606
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9307: real time    3.9978

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1277459E+00  (-0.7366869E-02)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7650338 magnetization 

  free energy =  -0.143377730155E+04  energy without entropy=  -0.143376689489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1169
    SETDIJ:  cpu time    0.0252: real time    0.0261
     EDDAV:  cpu time    3.6422: real time    3.6429
       DOS:  cpu time    0.0018: real time    0.0041
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8137: real time    3.8567

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1072576E-01  (-0.1134539E-01)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7623293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  1.9875  1.9875  1.7933  1.7933  1.7378  1.7378  1.4023  1.4023  1.0643  1.0643
  0.9688  0.9688  0.7939  0.7939  0.7604  0.6547  0.6547  0.4835  0.4835  0.5488
  0.5488  0.5646  0.2527  0.2527  0.4509  0.4509  0.2773  0.4055  0.4055  0.3308
  0.3308  0.4793  0.4466  0.4466  0.3488  0.3776  0.3776  0.3679

  free energy =  -0.143378802731E+04  energy without entropy=  -0.143377770361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0836
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4164: real time    3.4168
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5670: real time    3.5956

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4327259E-03  (-0.6368458E-03)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7628488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  1.9899  1.9899  1.8258  1.8258  1.7683  1.5178  1.4415  1.4415  1.0680  1.0680
  0.9387  0.9387  0.8442  0.8442  0.6758  0.6758  0.7387  0.1674  0.5108  0.5108
  0.5709  0.5709  0.5790  0.3402  0.3402  0.4698  0.4698  0.2553  0.4135  0.4135
  0.2818  0.4862  0.3113  0.4469  0.3852  0.3852  0.3730  0.3730  0.3953

  free energy =  -0.143378846004E+04  energy without entropy=  -0.143377804597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3281(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0637
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.3273: real time    2.3280
       DOS:  cpu time    0.0018: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.3884: real time    2.4218

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4111747E-04  (-0.7174221E-04)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7628488 magnetization 

  free energy =  -0.143378850115E+04  energy without entropy=  -0.143377812946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.66790-16937.44108-17129.26528    -7.32054  -533.56034   -65.63192
  Hartree  2659.04166  2736.44702  2634.17267   -47.91958  -455.53536   -52.44488
  E(xc)   -3991.15899 -3992.36898 -3991.54464     0.71784    -1.07370    -2.65255
  Local    2182.35222  1923.68899  2211.13728    59.69715   993.12993   121.70595
  n-local -2692.76920 -2692.76920 -2692.76920     0.00000     0.00000     0.00000
  augment  1406.62336  1406.62336  1406.62336     0.00000     0.00000     0.00000
  Kinetic 10526.88348 10503.37394 10511.65697     1.95760     0.17631    -7.77094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.32685   -28.07743   -25.62033     7.13246     3.13685    -6.79434
  in kB     -10.17720   -19.94503   -18.19961     5.06660     2.22829    -4.82641
  external pressure =      -16.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.54 kB
  Total+kin.     8.296      -3.190       2.515       4.929       5.107      -3.842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.78850115 eV

  energy  without entropy=    -1433.77812946  energy(sigma->0) =    -1433.78504392
 
 d Force =-0.1162474E+00[-0.262E+00, 0.298E-01]  d Energy =-0.1165911E+00 0.344E-03
 d Force =-0.2029293E+02[-0.225E+02,-0.181E+02]  d Ewald  =-0.2029248E+02-0.451E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1220


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.788501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.389814 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5282: real time    0.6659
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4626.84       4584.23

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.6359: real time   16.0689


--------------------------------------- Iteration   3282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0877
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7876: real time    3.7880
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9134: real time    3.9660

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1216037E+00  (-0.7043924E-02)
 number of electron     895.9999465 magnetization 
 augmentation part      199.7605349 magnetization 

  free energy =  -0.143366685633E+04  energy without entropy=  -0.143365571849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0675
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6072: real time    3.6076
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7363: real time    3.7703

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1106078E-01  (-0.1170890E-01)
 number of electron     895.9999465 magnetization 
 augmentation part      199.7608174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.0469  2.0469  1.7918  1.6455  1.6455  1.3834  1.3834  1.2453  1.2453  0.8354
  0.8354  0.9179  0.9179  0.5940  0.5940  0.5905  0.5905  0.6335  0.6335  0.5757
  0.2437  0.2437  0.3732  0.3732  0.4889  0.4889  0.4364  0.4364  0.3333  0.3333
  0.3116  0.4144  0.4144  0.3442  0.3799  0.3799

  free energy =  -0.143367791711E+04  energy without entropy=  -0.143366695103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.0860
    SETDIJ:  cpu time    0.0262: real time    0.0270
     EDDAV:  cpu time    3.5430: real time    3.5444
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6926: real time    3.7272

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4530216E-03  (-0.6475738E-03)
 number of electron     895.9999465 magnetization 
 augmentation part      199.7611497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.0425  2.0425  1.8226  1.6582  1.6582  1.3757  1.3757  1.2602  1.2602  0.8214
  0.8214  0.9426  0.9426  0.6874  0.6874  0.5953  0.5953  0.5929  0.5929  0.5778
  0.2213  0.2754  0.2754  0.4963  0.4963  0.3823  0.3823  0.4251  0.4251  0.4150
  0.4150  0.3557  0.3557  0.3181  0.4232  0.3659  0.3659

  free energy =  -0.143367837013E+04  energy without entropy=  -0.143366742980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3282(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0641
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2909: real time    2.2912
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3607: real time    2.3832

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2471608E-04  (-0.6746671E-04)
 number of electron     895.9999465 magnetization 
 augmentation part      199.7611497 magnetization 

  free energy =  -0.143367839485E+04  energy without entropy=  -0.143366735976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5595: real time    0.5611
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0649: real time    0.0662
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.60023-16910.51066-17141.52915   -10.77426  -523.31650   -70.09100
  Hartree  2661.78125  2755.56801  2631.23880   -47.62623  -448.10588   -56.92598
  E(xc)   -3991.08986 -3992.33441 -3991.48136     0.70439    -1.20677    -2.74096
  Local    2176.27636  1877.88831  2226.48707    63.11120   976.02001   131.02474
  n-local -2693.17452 -2693.17452 -2693.17452     0.00000     0.00000     0.00000
  augment  1406.47126  1406.47126  1406.47126     0.00000     0.00000     0.00000
  Kinetic 10527.07570 10504.27742 10511.27917     1.48491    -0.15430    -7.46231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.89152   -27.44608   -26.34021     6.90002     3.23657    -6.19551
  in kB      -9.86796   -19.49655   -18.71099     4.90148     2.29912    -4.40103
  external pressure =      -16.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.62 kB
  Total+kin.     8.512      -2.579       1.939       4.910       5.187      -3.457


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.67839485 eV

  energy  without entropy=    -1433.66735976  energy(sigma->0) =    -1433.67471648
 
 d Force =-0.1097629E+00[-0.256E+00, 0.367E-01]  d Energy =-0.1101063E+00 0.343E-03
 d Force =-0.1873500E+02[-0.209E+02,-0.165E+02]  d Ewald  =-0.1873479E+02-0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1350


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.678395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.279707 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5317: real time    0.6330
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4628.81       4586.20

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.6532: real time   16.0879


--------------------------------------- Iteration   3283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0810
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8018: real time    3.8022
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9280: real time    3.9744

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1157332E+00  (-0.9142083E-02)
 number of electron     895.9999622 magnetization 
 augmentation part      199.7594157 magnetization 

  free energy =  -0.143356263691E+04  energy without entropy=  -0.143354922210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0819
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6107: real time    3.6116
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0086: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7498: real time    3.7898

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1278008E-01  (-0.1345323E-01)
 number of electron     895.9999622 magnetization 
 augmentation part      199.7563082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0352  2.0352  1.8598  1.6650  1.6650  1.4074  1.4074  1.2651  1.2651  0.9273
  0.9273  0.8742  0.8742  0.7384  0.7384  0.6733  0.6733  0.6115  0.6115  0.6186
  0.6186  0.2363  0.2363  0.3973  0.3973  0.2912  0.2912  0.5170  0.3543  0.3543
  0.4312  0.4312  0.3313  0.3597  0.3597  0.4240  0.4240  0.4091  0.4025

  free energy =  -0.143357541699E+04  energy without entropy=  -0.143356179863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0855
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4797: real time    3.4803
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6089: real time    3.6625

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5637618E-03  (-0.6973934E-03)
 number of electron     895.9999622 magnetization 
 augmentation part      199.7569720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.0268  2.0268  1.6803  1.6803  1.6564  1.2861  1.2861  0.9804  0.9804  0.9030
  0.9030  0.7575  0.7575  0.8489  0.5912  0.5912  0.6057  0.5040  0.5040  0.4716
  0.4716  0.2664  0.2664  0.2572  0.3892  0.3892  0.4927  0.4600  0.4600  0.3385
  0.3385  0.3251  0.3573  0.3918  0.4592

  free energy =  -0.143357598075E+04  energy without entropy=  -0.143356256169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3283(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4847: real time    2.4850
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5642: real time    2.5897

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.4578533E-04  (-0.8620878E-04)
 number of electron     895.9999622 magnetization 
 augmentation part      199.7569720 magnetization 

  free energy =  -0.143357602654E+04  energy without entropy=  -0.143356261149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.63787-16884.35652-17154.67837   -15.17004  -512.15793   -75.02874
  Hartree  2663.81751  2773.68901  2627.67613   -47.69564  -439.75118   -61.86716
  E(xc)   -3991.01207 -3992.27134 -3991.40667     0.67694    -1.34002    -2.83045
  Local    2170.88931  1833.72698  2243.13545    67.82918   956.96300   141.22219
  n-local -2693.41014 -2693.41014 -2693.41014     0.00000     0.00000     0.00000
  augment  1406.33500  1406.33500  1406.33500     0.00000     0.00000     0.00000
  Kinetic 10527.08427 10504.92135 10510.84508     1.02167    -0.42371    -7.07555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.56546   -26.99714   -27.13500     6.66211     3.29017    -5.57972
  in kB      -9.63633   -19.17764   -19.27557     4.73249     2.33720    -3.96360
  external pressure =      -16.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.62 kB
  Total+kin.     8.673      -2.095       1.285       4.876       5.223      -3.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.57602654 eV

  energy  without entropy=    -1433.56261149  energy(sigma->0) =    -1433.57155486
 
 d Force =-0.1019414E+00[-0.248E+00, 0.443E-01]  d Energy =-0.1023683E+00 0.427E-03
 d Force =-0.1696722E+02[-0.192E+02,-0.148E+02]  d Ewald  =-0.1696728E+02 0.556E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1317


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.576027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.177339 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5338: real time    0.6701
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36874.27 KBytes
  max/ min on nodes  :       4628.67       4588.45

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.8032: real time   16.2161


--------------------------------------- Iteration   3284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0657
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7952: real time    3.7961
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9211: real time    3.9528

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1012113E+00  (-0.5245846E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7531405 magnetization 

  free energy =  -0.143347476941E+04  energy without entropy=  -0.143345716061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0681
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6576: real time    3.6580
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7867: real time    3.8202

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8889131E-02  (-0.9476530E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7530912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.0004  2.0004  1.6632  1.6632  1.5656  1.5656  1.2051  1.2051  1.0196  1.0196
  1.0015  0.7659  0.7659  0.6438  0.6438  0.7388  0.7388  0.4899  0.4899  0.5812
  0.5812  0.4301  0.4301  0.2469  0.2790  0.2790  0.5102  0.3838  0.3838  0.3340
  0.3340  0.4612  0.4612  0.3318  0.3967  0.3967  0.3588

  free energy =  -0.143348365854E+04  energy without entropy=  -0.143346626116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4314: real time    3.4318
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5608: real time    3.5992

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3790331E-03  (-0.5022468E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7522647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.0042  2.0042  1.6187  1.6187  1.6612  1.6612  1.2043  1.2043  1.0262  1.0262
  0.8355  0.8355  0.9793  0.6328  0.6328  0.7533  0.7533  0.5983  0.5983  0.4910
  0.4910  0.4369  0.4369  0.2689  0.2689  0.5372  0.2737  0.3510  0.3510  0.3345
  0.3345  0.4549  0.4549  0.4579  0.4004  0.4004  0.3502  0.3585

  free energy =  -0.143348403758E+04  energy without entropy=  -0.143346655101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3284(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0612: real time    0.0817
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3295: real time    2.3297
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4186: real time    2.4396

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3007168E-04  (-0.5431000E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7522647 magnetization 

  free energy =  -0.143348406765E+04  energy without entropy=  -0.143346665104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.88794-16859.28708-17168.49799   -20.49182  -500.12076   -80.42357
  Hartree  2665.19341  2791.28317  2623.68321   -48.30235  -430.38155   -67.20619
  E(xc)   -3990.92158 -3992.17283 -3991.32445     0.63201    -1.47149    -2.91835
  Local    2166.30767  1791.14603  2260.79881    73.95709   935.89689   152.26643
  n-local -2693.48597 -2693.48597 -2693.48597     0.00000     0.00000     0.00000
  augment  1406.23333  1406.23333  1406.23333     0.00000     0.00000     0.00000
  Kinetic 10526.95153 10505.30166 10510.45217     0.58885    -0.61162    -6.62308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.24103   -26.61317   -27.77237     6.38380     3.31148    -4.90476
  in kB      -9.40587   -18.90488   -19.72833     4.53478     2.35234    -3.48414
  external pressure =      -16.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.64 kB
  Total+kin.     8.855      -1.656       0.720       4.804       5.224      -2.665


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48406765 eV

  energy  without entropy=    -1433.46665104  energy(sigma->0) =    -1433.47826211
 
 d Force =-0.9151721E-01[-0.237E+00, 0.539E-01]  d Energy =-0.9195889E-01 0.442E-03
 d Force =-0.1499950E+02[-0.172E+02,-0.128E+02]  d Ewald  =-0.1499979E+02 0.289E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1352


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.484068  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.085380 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5422: real time    0.6886
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4629.66       4590.42

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6352: real time   16.0189


--------------------------------------- Iteration   3285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0817
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7730: real time    3.7734
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8991: real time    3.9450

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8521342E-01  (-0.3913302E-02)
 number of electron     895.9999625 magnetization 
 augmentation part      199.7486334 magnetization 

  free energy =  -0.143339882416E+04  energy without entropy=  -0.143337633076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0672
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6742: real time    3.6745
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8136: real time    3.8370

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6580012E-02  (-0.7227077E-02)
 number of electron     895.9999625 magnetization 
 augmentation part      199.7463421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.0223  2.0223  1.6318  1.6318  1.5231  1.3571  1.1312  1.1312  1.0973  0.9176
  0.9176  0.7451  0.7451  0.7515  0.5709  0.5709  0.6664  0.5881  0.5881  0.5872
  0.4648  0.4648  0.2494  0.2494  0.4633  0.4633  0.4098  0.4098  0.3253  0.3253
  0.3126  0.3126  0.3442  0.3728  0.4184

  free energy =  -0.143340540417E+04  energy without entropy=  -0.143338319016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.1008
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3593: real time    3.3595
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0068: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5177: real time    3.5545

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2531296E-03  (-0.4358018E-03)
 number of electron     895.9999625 magnetization 
 augmentation part      199.7462585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.0477  2.0477  1.6811  1.6811  1.5307  1.2606  1.2606  1.0910  1.0910  0.9944
  0.9944  0.7906  0.7906  0.7732  0.5825  0.5825  0.5992  0.5992  0.4588  0.4588
  0.6107  0.5399  0.5399  0.2539  0.2539  0.4900  0.3904  0.3904  0.4152  0.4152
  0.3394  0.3394  0.3116  0.3116  0.3424  0.3424

  free energy =  -0.143340565730E+04  energy without entropy=  -0.143338309134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3285(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0761
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1262: real time    2.1324
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1883: real time    2.2357

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.6874718E-05  (-0.5213706E-04)
 number of electron     895.9999625 magnetization 
 augmentation part      199.7462585 magnetization 

  free energy =  -0.143340566417E+04  energy without entropy=  -0.143338327765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5577: real time    0.5581
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.47795-16835.58807-17182.75738   -26.70875  -487.24213   -86.22131
  Hartree  2665.78683  2807.85805  2619.19486   -49.68595  -419.99697   -73.14494
  E(xc)   -3990.82560 -3992.05301 -3991.24561     0.56415    -1.60003    -2.99860
  Local    2162.80244  1750.84935  2279.28964    81.69999   912.90553   164.26995
  n-local -2693.47777 -2693.47777 -2693.47777     0.00000     0.00000     0.00000
  augment  1406.13217  1406.13217  1406.13217     0.00000     0.00000     0.00000
  Kinetic 10526.67995 10505.50694 10510.14441     0.23654    -0.70512    -6.13662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.01142   -26.40381   -28.35117     6.10598     3.36128    -4.23152
  in kB      -9.24277   -18.75616   -20.13949     4.33743     2.38772    -3.00589
  external pressure =      -16.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.61 kB
  Total+kin.     8.993      -1.342       0.178       4.724       5.230      -2.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.40566417 eV

  energy  without entropy=    -1433.38327765  energy(sigma->0) =    -1433.39820200
 
 d Force =-0.7796537E-01[-0.223E+00, 0.667E-01]  d Energy =-0.7840348E-01 0.438E-03
 d Force =-0.1284866E+02[-0.150E+02,-0.107E+02]  d Ewald  =-0.1284916E+02 0.503E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.405664  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.006977 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5345: real time    0.6635
    FEWALD:  cpu time    0.0084: real time    0.0089

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4627.12       4587.75

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3686: real time   15.7442


--------------------------------------- Iteration   3286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0955
    SETDIJ:  cpu time    0.0251: real time    0.0269
     EDDAV:  cpu time    3.7412: real time    3.7416
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8661: real time    3.9288

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6698505E-01  (-0.3595434E-02)
 number of electron     895.9999450 magnetization 
 augmentation part      199.7409539 magnetization 

  free energy =  -0.143333867225E+04  energy without entropy=  -0.143331125084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0728
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6745: real time    3.6748
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8168: real time    3.8414

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5729324E-02  (-0.6400297E-02)
 number of electron     895.9999450 magnetization 
 augmentation part      199.7381427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.0855  2.0855  1.7130  1.7130  1.6034  1.4036  1.1448  1.1106  1.1106  0.9619
  0.9619  1.0480  1.0480  0.6847  0.6847  0.7009  0.4761  0.4761  0.5569  0.5569
  0.5481  0.5481  0.2453  0.2453  0.5125  0.5125  0.4392  0.4392  0.3414  0.3414
  0.3110  0.3110  0.3272  0.3761  0.3761  0.3996  0.4201  0.4720

  free energy =  -0.143334440158E+04  energy without entropy=  -0.143331689614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0918
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2669: real time    3.2673
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4120: real time    3.4540

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2167350E-03  (-0.3615000E-03)
 number of electron     895.9999450 magnetization 
 augmentation part      199.7395866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.0863  2.0863  1.7256  1.7256  1.5644  1.5644  1.1434  1.1434  1.1506  1.1506
  1.1422  0.9616  0.9616  0.7115  0.7115  0.7037  0.5975  0.5975  0.4710  0.4710
  0.6088  0.4838  0.4838  0.4974  0.4974  0.2643  0.2643  0.4940  0.4161  0.4161
  0.3151  0.3151  0.2796  0.3259  0.3259  0.3760  0.3760  0.4231  0.3825

  free energy =  -0.143334461831E+04  energy without entropy=  -0.143331716179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3286(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0700
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.0971: real time    2.0973
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1585: real time    2.1952

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.8348885E-05  (-0.4246908E-04)
 number of electron     895.9999450 magnetization 
 augmentation part      199.7395866 magnetization 

  free energy =  -0.143334462666E+04  energy without entropy=  -0.143331704366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.55321-16813.51892-17197.21468   -33.77453  -473.56226   -92.33731
  Hartree  2665.86553  2822.96212  2614.62035   -51.46444  -408.82990   -79.61697
  E(xc)   -3990.73479 -3991.91690 -3991.17972     0.47598    -1.72768    -3.07196
  Local    2160.18495  1713.57273  2297.97638    90.58468   888.27425   177.06665
  n-local -2693.37788 -2693.37788 -2693.37788     0.00000     0.00000     0.00000
  augment  1406.03694  1406.03694  1406.03694     0.00000     0.00000     0.00000
  Kinetic 10526.27635 10505.50536 10509.92651    -0.03724    -0.69897    -5.63440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.93359   -26.36803   -28.84358     5.78445     3.45544    -3.59399
  in kB      -9.18748   -18.73074   -20.48928     4.10903     2.45460    -2.55302
  external pressure =      -16.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.52 kB
  Total+kin.     9.045      -1.154      -0.319       4.606       5.254      -1.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.34462666 eV

  energy  without entropy=    -1433.31704366  energy(sigma->0) =    -1433.33543233
 
 d Force =-0.6074722E-01[-0.204E+00, 0.824E-01]  d Energy =-0.6103751E-01 0.290E-03
 d Force =-0.1053623E+02[-0.127E+02,-0.840E+01]  d Ewald  =-0.1053687E+02 0.641E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.344627  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.945939 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5356: real time    0.6674
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4626.42       4585.64

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.2025: real time   15.5842


--------------------------------------- Iteration   3287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0893
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6655: real time    3.6658
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7919: real time    3.8453

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4589969E-01  (-0.3379480E-02)
 number of electron     895.9999384 magnetization 
 augmentation part      199.7335373 magnetization 

  free energy =  -0.143329871862E+04  energy without entropy=  -0.143326649995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0770
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6703: real time    3.6706
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8179: real time    3.8445

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5296430E-02  (-0.5928308E-02)
 number of electron     895.9999384 magnetization 
 augmentation part      199.7329493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.1027  2.1027  1.8807  1.8807  1.5727  1.3093  1.3093  1.0982  1.0982  0.7519
  0.7519  0.8284  0.8284  0.7187  0.7187  0.6200  0.6200  0.4595  0.4595  0.2704
  0.2704  0.5485  0.5162  0.5162  0.2704  0.3498  0.3498  0.3150  0.3370  0.3370
  0.4245  0.4245  0.4600  0.4600  0.3932  0.3932

  free energy =  -0.143330401505E+04  energy without entropy=  -0.143327160686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.0667
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3239: real time    3.3242
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4506: real time    3.4845

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.1881939E-03  (-0.3322624E-03)
 number of electron     895.9999384 magnetization 
 augmentation part      199.7321713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  2.0894  2.0894  1.8903  1.8903  1.5670  1.3111  1.3111  1.0995  1.0995  0.7447
  0.7447  0.8399  0.8399  0.6529  0.6529  0.7119  0.7119  0.5593  0.5593  0.4762
  0.4762  0.2735  0.2735  0.4054  0.4054  0.4967  0.4967  0.4921  0.3177  0.3177
  0.4577  0.3950  0.3950  0.2971  0.3144  0.3496  0.3762

  free energy =  -0.143330420324E+04  energy without entropy=  -0.143327225756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3287(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0665
    SETDIJ:  cpu time    0.0257: real time    0.0268
     EDDAV:  cpu time    2.1060: real time    2.1067
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1691: real time    2.2025

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1519089E-04  (-0.3433802E-04)
 number of electron     895.9999384 magnetization 
 augmentation part      199.7321713 magnetization 

  free energy =  -0.143330421843E+04  energy without entropy=  -0.143327223542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0626
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.26729-16793.30718-17211.62270   -41.62285  -459.13033   -98.65917
  Hartree  2664.83798  2836.81966  2609.96885   -53.66487  -396.94040   -86.31495
  E(xc)   -3990.64136 -3991.76487 -3991.11848     0.36752    -1.85424    -3.13263
  Local    2159.22748  1679.32624  2316.64736   100.59195   862.14747   190.26708
  n-local -2693.25313 -2693.25313 -2693.25313     0.00000     0.00000     0.00000
  augment  1405.96979  1405.96979  1405.96979     0.00000     0.00000     0.00000
  Kinetic 10525.78184 10505.38756 10509.81400    -0.21186    -0.59024    -5.13132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.97617   -26.45340   -29.22579     5.45989     3.63226    -2.97099
  in kB      -9.21773   -18.79139   -20.76078     3.87848     2.58021    -2.11047
  external pressure =      -16.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.41 kB
  Total+kin.     9.031      -1.057      -0.752       4.479       5.322      -1.546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.30421843 eV

  energy  without entropy=    -1433.27223542  energy(sigma->0) =    -1433.29355743
 
 d Force =-0.3988983E-01[-0.182E+00, 0.102E+00]  d Energy =-0.4040822E-01 0.518E-03
 d Force =-0.8089431E+01[-0.102E+02,-0.597E+01]  d Ewald  =-0.8090179E+01 0.748E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1345


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.304218  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.905531 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5391: real time    0.6680
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4627.41       4582.83

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.1785: real time   15.5922


--------------------------------------- Iteration   3288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0944
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.7176: real time    3.7178
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8416: real time    3.9022

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2349841E-01  (-0.3484975E-02)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7286196 magnetization 

  free energy =  -0.143328070484E+04  energy without entropy=  -0.143324544088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0748
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6903: real time    3.6908
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8293: real time    3.8604

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6099550E-02  (-0.6681230E-02)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7264079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.1330  2.1330  1.9402  1.9402  1.4465  1.3187  1.3187  1.0978  1.0978  0.9210
  0.9210  0.9040  0.9040  0.8902  0.6822  0.6822  0.6137  0.6137  0.6051  0.6051
  0.2514  0.2514  0.4357  0.4357  0.4359  0.4359  0.5031  0.5031  0.3406  0.3406
  0.3851  0.3851  0.3164  0.3164  0.3562  0.3562  0.4410  0.4410  0.3938

  free energy =  -0.143328680439E+04  energy without entropy=  -0.143325172818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0803
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.3151: real time    3.3154
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4427: real time    3.4918

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2194026E-03  (-0.3693432E-03)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7269141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.1841  2.1841  1.8862  1.5056  1.5056  1.2814  1.2814  1.0432  0.9233  0.9233
  0.8248  0.8248  0.6769  0.6769  0.6186  0.6186  0.5308  0.5308  0.5991  0.2831
  0.2831  0.4323  0.4323  0.4814  0.4814  0.4882  0.4882  0.2954  0.2954  0.3358
  0.3358  0.4037  0.4037  0.3339  0.3870

  free energy =  -0.143328702379E+04  energy without entropy=  -0.143325180312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3288(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0756
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    2.1740: real time    2.1742
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2378: real time    2.2782

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2541368E-04  (-0.4320658E-04)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7269141 magnetization 

  free energy =  -0.143328704920E+04  energy without entropy=  -0.143325191324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5656: real time    0.5660
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.77418-16775.14930-17225.73371   -50.16255  -444.01063  -105.05446
  Hartree  2663.14329  2849.10795  2604.93997   -56.43225  -384.19629   -93.32924
  E(xc)   -3990.53811 -3991.59336 -3991.05857     0.23770    -1.97658    -3.17748
  Local    2159.61105  1648.63941  2335.38954   111.76589   834.44533   203.84269
  n-local -2693.09155 -2693.09155 -2693.09155     0.00000     0.00000     0.00000
  augment  1405.94956  1405.94956  1405.94956     0.00000     0.00000     0.00000
  Kinetic 10525.19697 10505.17804 10509.83168    -0.28746    -0.40372    -4.64490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.13445   -26.59072   -29.40457     5.12134     3.85811    -2.36338
  in kB      -9.33017   -18.88894   -20.88777     3.63798     2.74064    -1.67885
  external pressure =      -16.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.30 kB
  Total+kin.     8.954      -1.003      -1.049       4.336       5.408      -1.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.28704920 eV

  energy  without entropy=    -1433.25191324  energy(sigma->0) =    -1433.27533722
 
 d Force =-0.1656472E-01[-0.158E+00, 0.125E+00]  d Energy =-0.1716923E-01 0.605E-03
 d Force =-0.5539311E+01[-0.764E+01,-0.344E+01]  d Ewald  =-0.5540135E+01 0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1390


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.287049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.888362 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5454: real time    0.8377
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4627.27       4581.28

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3233: real time   15.9100


--------------------------------------- Iteration   3289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0818
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7105: real time    3.7108
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.8828

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2075927E-02  (-0.3126825E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7238344 magnetization 

  free energy =  -0.143328909972E+04  energy without entropy=  -0.143325219215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0813
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7985: real time    3.8291

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5921434E-02  (-0.6485640E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7189734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.2161  2.2161  1.9970  1.5585  1.5585  1.3179  1.3179  0.9746  0.9746  1.0134
  0.8967  0.8967  0.7097  0.7097  0.5855  0.5855  0.5389  0.5389  0.6231  0.6231
  0.2816  0.2816  0.5354  0.5354  0.4150  0.4150  0.4769  0.4769  0.2941  0.2941
  0.3380  0.3380  0.4126  0.4126  0.3778  0.3778  0.3702

  free energy =  -0.143329502115E+04  energy without entropy=  -0.143325808776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0766
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    3.3277: real time    3.3281
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4556: real time    3.4984

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2488782E-03  (-0.3477402E-03)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7213468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.2221  2.2221  1.9486  1.5437  1.5437  1.3560  1.3560  1.0382  1.0382  1.0683
  1.0096  0.6935  0.6935  0.7396  0.6140  0.6140  0.6998  0.6998  0.5181  0.5181
  0.5258  0.5258  0.2791  0.2791  0.4881  0.4881  0.4154  0.4154  0.4487  0.4487
  0.2946  0.2946  0.3331  0.3331  0.3964  0.3964  0.3501  0.3869

  free energy =  -0.143329527003E+04  energy without entropy=  -0.143325839916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3289(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0620
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1428: real time    2.1430
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2136: real time    2.2360

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2701799E-04  (-0.3711377E-04)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7213468 magnetization 

  free energy =  -0.143329529705E+04  energy without entropy=  -0.143325840792E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.2059: real time    0.2059
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.21896-16759.21001-17239.30713   -59.27999  -428.28414  -111.37715
  Hartree  2660.51294  2859.85080  2599.87880   -59.61948  -371.10053  -100.37593
  E(xc)   -3990.43599 -3991.41889 -3991.01252     0.08884    -2.09819    -3.20708
  Local    2161.74929  1621.64573  2353.60794   123.87490   805.79108   217.35359
  n-local -2692.90032 -2692.90032 -2692.90032     0.00000     0.00000     0.00000
  augment  1405.96209  1405.96209  1405.96209     0.00000     0.00000     0.00000
  Kinetic 10524.49686 10504.87019 10509.92911    -0.27421    -0.15125    -4.18577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.46556   -26.83188   -29.47351     4.79005     4.15698    -1.79233
  in kB      -9.56537   -19.06025   -20.93675     3.40265     2.95294    -1.27319
  external pressure =      -16.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.15 kB
  Total+kin.     8.770      -1.032      -1.275       4.191       5.532      -0.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29529705 eV

  energy  without entropy=    -1433.25840792  energy(sigma->0) =    -1433.28300067
 
 d Force = 0.8692505E-02[-0.132E+00, 0.149E+00]  d Energy = 0.8247843E-02 0.445E-03
 d Force =-0.2920368E+01[-0.501E+01,-0.827E+00]  d Ewald  =-0.2921217E+01 0.849E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1504


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.295297  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.896610 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5389: real time    0.7080
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4628.25       4577.06

    ORTHCH:  cpu time    0.2624: real time    0.2624
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.2770: real time   15.7309


--------------------------------------- Iteration   3290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0952
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7599: real time    3.7603
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0600
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8859: real time    3.9477

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2839153E-01  (-0.3455678E-02)
 number of electron     895.9999827 magnetization 
 augmentation part      199.7175722 magnetization 

  free energy =  -0.143332366155E+04  energy without entropy=  -0.143328616990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0759
    SETDIJ:  cpu time    0.0256: real time    0.0265
     EDDAV:  cpu time    3.6547: real time    3.6556
       DOS:  cpu time    0.0018: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8277

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6303247E-02  (-0.6852670E-02)
 number of electron     895.9999827 magnetization 
 augmentation part      199.7130405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.2027  2.0130  1.8851  1.4628  1.4628  1.2344  1.2344  1.1905  1.1905  0.8079
  0.8079  0.6554  0.6554  0.8412  0.5835  0.5835  0.7208  0.7208  0.5187  0.5187
  0.4390  0.4390  0.4554  0.4554  0.2434  0.2711  0.2711  0.3366  0.3366  0.3281
  0.4256  0.4256  0.4245  0.4245  0.4063

  free energy =  -0.143332996480E+04  energy without entropy=  -0.143329257423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0612: real time    0.0991
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    3.3311: real time    3.3315
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4876: real time    3.5266

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2593395E-03  (-0.3767960E-03)
 number of electron     895.9999827 magnetization 
 augmentation part      199.7144670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.1867  2.0594  1.8843  1.4600  1.4600  1.2889  1.2889  1.1682  1.1682  0.8424
  0.8424  0.6744  0.6744  0.8292  0.6740  0.6740  0.7130  0.7130  0.4913  0.4913
  0.2485  0.2736  0.2736  0.4699  0.4699  0.4998  0.4998  0.3741  0.3741  0.3210
  0.3529  0.3529  0.4515  0.4115  0.4115  0.3975

  free energy =  -0.143333022414E+04  energy without entropy=  -0.143329274159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3290(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.1167
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1497: real time    2.1500
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2236: real time    2.2941

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2203418E-04  (-0.4170506E-04)
 number of electron     895.9999827 magnetization 
 augmentation part      199.7144670 magnetization 

  free energy =  -0.143333024618E+04  energy without entropy=  -0.143329284881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5619: real time    0.5623
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0422: real time    0.0424
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0036
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.73157-16745.62348-17252.11262   -68.83642  -412.05476  -117.47641
  Hartree  2656.95643  2868.85291  2594.86338   -63.24778  -357.40574  -107.44153
  E(xc)   -3990.34263 -3991.24937 -3990.98500    -0.07579    -2.21668    -3.21997
  Local    2165.74639  1598.67195  2370.99477   136.80545   776.07105   230.63305
  n-local -2692.67756 -2692.67756 -2692.67756     0.00000     0.00000     0.00000
  augment  1405.97706  1405.97706  1405.97706     0.00000     0.00000     0.00000
  Kinetic 10523.67632 10504.46500 10510.10341    -0.17474     0.13130    -3.77312
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.02703   -27.21496   -29.46803     4.47073     4.52516    -1.27799
  in kB      -9.96422   -19.33237   -20.93286     3.17582     3.21449    -0.90783
  external pressure =      -16.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.94 kB
  Total+kin.     8.437      -1.170      -1.452       4.046       5.690      -0.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.33024618 eV

  energy  without entropy=    -1433.29284881  energy(sigma->0) =    -1433.31778039
 
 d Force = 0.3542126E-01[-0.104E+00, 0.175E+00]  d Energy = 0.3494913E-01 0.472E-03
 d Force =-0.2676854E+00[-0.236E+01, 0.182E+01]  d Ewald  =-0.2685162E+00 0.831E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.330246  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.931559 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5231: real time    0.6216
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36845.58 KBytes
  max/ min on nodes  :       4627.55       4579.88

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3402: real time   15.7406


--------------------------------------- Iteration   3291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1063
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7724: real time    3.7728
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8979: real time    3.9703

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5453480E-01  (-0.4478184E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7093689 magnetization 

  free energy =  -0.143338475894E+04  energy without entropy=  -0.143334749019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0813
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6519: real time    3.6523
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8299

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7294182E-02  (-0.7806274E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7093379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1910  1.9971  1.8823  1.5332  1.5332  1.3460  1.3460  1.2000  1.2000  1.0128
  1.0128  0.6821  0.6821  0.7061  0.7061  0.8185  0.8185  0.5014  0.5014  0.6998
  0.4845  0.4845  0.2418  0.2921  0.2921  0.5141  0.5141  0.3391  0.3391  0.3957
  0.3957  0.3273  0.4114  0.4114  0.4539  0.4339  0.3762  0.3762

  free energy =  -0.143339205313E+04  energy without entropy=  -0.143335480889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3833: real time    3.3836
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5106: real time    3.5437

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3209304E-03  (-0.4163218E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7085212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.1923  1.9981  1.8759  1.6003  1.6003  1.3368  1.3368  1.1919  1.1919  1.0805
  1.0805  0.7029  0.7029  0.7448  0.7448  0.8181  0.8181  0.5208  0.5208  0.6765
  0.4487  0.4487  0.4754  0.4754  0.2410  0.2858  0.2858  0.4056  0.4056  0.4967
  0.4967  0.3412  0.3412  0.3249  0.4035  0.4035  0.4346  0.3929  0.3929

  free energy =  -0.143339237406E+04  energy without entropy=  -0.143335507736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3291(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0663
    SETDIJ:  cpu time    0.0246: real time    0.0266
     EDDAV:  cpu time    2.1522: real time    2.1525
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2130: real time    2.2475

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2462578E-04  (-0.4123126E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.7085212 magnetization 

  free energy =  -0.143339239868E+04  energy without entropy=  -0.143335506738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2002: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.41978-16734.49729-17263.93285   -78.67066  -395.45053  -123.20730
  Hartree  2652.37519  2875.95461  2590.06494   -67.22742  -343.45291  -114.49937
  E(xc)   -3990.24261 -3991.07607 -3990.96576    -0.25517    -2.32674    -3.21487
  Local    2171.82947  1580.00340  2387.15891   150.34308   745.76539   243.54427
  n-local -2692.44104 -2692.44104 -2692.44104     0.00000     0.00000     0.00000
  augment  1406.02933  1406.02933  1406.02933     0.00000     0.00000     0.00000
  Kinetic 10522.75977 10503.99115 10510.39348    -0.00377     0.39819    -3.43472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.74115   -27.66740   -29.32447     4.18606     4.93339    -0.81199
  in kB     -10.47150   -19.65376   -20.83088     2.97360     3.50448    -0.57680
  external pressure =      -16.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.70 kB
  Total+kin.     8.009      -1.369      -1.532       3.917       5.862      -0.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39239868 eV

  energy  without entropy=    -1433.35506738  energy(sigma->0) =    -1433.37995491
 
 d Force = 0.6277362E-01[-0.764E-01, 0.202E+00]  d Energy = 0.6215251E-01 0.621E-03
 d Force = 0.2382714E+01[ 0.297E+00, 0.447E+01]  d Ewald  = 0.2381937E+01 0.777E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1193


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.392399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.993711 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5294: real time    0.6219
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4630.22       4577.77

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3488: real time   15.7457


--------------------------------------- Iteration   3292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.1013
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7120: real time    3.7123
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8371: real time    3.9044

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8248165E-01  (-0.4163953E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7069853 magnetization 

  free energy =  -0.143347485571E+04  energy without entropy=  -0.143343761199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0724
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6668: real time    3.6672
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8340

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7079598E-02  (-0.7649644E-02)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7036357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.1568  2.1568  1.8598  1.4689  1.3369  1.3369  1.2728  1.2728  1.1596  1.1596
  0.7044  0.7044  0.7502  0.7502  0.5083  0.5083  0.6238  0.6238  0.5143  0.5143
  0.5858  0.5858  0.4023  0.4023  0.2617  0.2899  0.2899  0.4070  0.4070  0.3097
  0.3283  0.3797  0.3797  0.4398  0.4205  0.4205

  free energy =  -0.143348193531E+04  energy without entropy=  -0.143344468171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0716: real time    0.0982
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4476: real time    3.4479
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6127: real time    3.6392

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3038398E-03  (-0.4385993E-03)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7045056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1698  2.1698  1.9350  1.6628  1.3515  1.3515  1.2794  1.2794  1.1239  1.1239
  0.6471  0.6471  0.7408  0.7408  0.7541  0.7541  0.5102  0.5102  0.6321  0.6321
  0.5692  0.4124  0.4124  0.4510  0.4510  0.2636  0.2796  0.3019  0.3019  0.3811
  0.3811  0.3409  0.4435  0.4146  0.4146  0.3895  0.3895

  free energy =  -0.143348223915E+04  energy without entropy=  -0.143344520608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3292(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0697
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1467: real time    2.1469
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2193: real time    2.2452

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3028225E-04  (-0.4716996E-04)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7045056 magnetization 

  free energy =  -0.143348226943E+04  energy without entropy=  -0.143344519255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5603: real time    0.5607
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0434
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.36527-16725.91598-17274.56607   -88.60288  -378.62335  -128.43851
  Hartree  2646.54585  2881.36639  2585.49058   -71.57061  -329.24252  -121.24892
  E(xc)   -3990.13639 -3990.90492 -3990.94999    -0.44060    -2.43167    -3.19253
  Local    2180.28241  1565.49340  2401.88336   164.39400   715.00104   255.65656
  n-local -2692.19568 -2692.19568 -2692.19568     0.00000     0.00000     0.00000
  augment  1406.11251  1406.11251  1406.11251     0.00000     0.00000     0.00000
  Kinetic 10521.73892 10503.46624 10510.81097     0.22051     0.63440    -3.18349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.64912   -28.20951   -29.04578     4.00042     5.33790    -0.40691
  in kB     -11.11648   -20.03886   -20.63291     2.84173     3.79182    -0.28905
  external pressure =      -17.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.43 kB
  Total+kin.     7.452      -1.645      -1.513       3.847       6.019      -0.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48226943 eV

  energy  without entropy=    -1433.44519255  energy(sigma->0) =    -1433.46991047
 
 d Force = 0.9054775E-01[-0.478E-01, 0.229E+00]  d Energy = 0.8987075E-01 0.677E-03
 d Force = 0.4998272E+01[ 0.291E+01, 0.709E+01]  d Ewald  = 0.4997549E+01 0.723E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.482269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.083582 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5273: real time    0.6210
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4633.03       4578.61

    ORTHCH:  cpu time    0.2492: real time    0.2493
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3981: real time   15.7596


--------------------------------------- Iteration   3293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0706
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7374: real time    3.7378
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8658: real time    3.8991

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1104720E+00  (-0.4153645E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7028988 magnetization 

  free energy =  -0.143359271117E+04  energy without entropy=  -0.143355582572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0852
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6457: real time    3.6460
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8276

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7178727E-02  (-0.7749022E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6970110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.1523  2.1523  1.9273  1.5893  1.5893  1.3696  1.2511  1.2511  1.1143  1.1143
  0.8472  0.8472  0.7113  0.7113  0.7794  0.7794  0.5329  0.5329  0.6271  0.6271
  0.4843  0.4843  0.5460  0.2599  0.2599  0.4045  0.4045  0.2972  0.2972  0.3672
  0.3672  0.3520  0.3520  0.4527  0.4527  0.4233  0.4233  0.4440  0.3559

  free energy =  -0.143359988990E+04  energy without entropy=  -0.143356286169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0827
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3672: real time    3.3676
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5184: real time    3.5472

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3158292E-03  (-0.4195660E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6988494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.1983  1.9204  1.8971  1.5511  1.5511  1.2603  1.1238  1.1238  0.9568  0.9568
  0.7320  0.7320  0.8353  0.8353  0.5391  0.5391  0.6073  0.6073  0.5732  0.2507
  0.2507  0.4127  0.4127  0.4969  0.4969  0.3802  0.3802  0.3337  0.3337  0.3504
  0.3504  0.4054  0.4054  0.3861  0.3861

  free energy =  -0.143360020573E+04  energy without entropy=  -0.143356320039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3293(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0604
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1035: real time    2.1038
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.1657: real time    2.1916

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3255297E-04  (-0.4518307E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.6988494 magnetization 

  free energy =  -0.143360023828E+04  energy without entropy=  -0.143356324693E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.61650-16719.94333-17283.83179   -98.44616  -361.74512  -133.06199
  Hartree  2640.10454  2884.81962  2581.29567   -76.22693  -314.99817  -127.72439
  E(xc)   -3990.03082 -3990.74264 -3990.94275    -0.63170    -2.52825    -3.15484
  Local    2190.51520  1555.51352  2414.84145   178.74909   684.19516   266.90328
  n-local -2691.91299 -2691.91299 -2691.91299     0.00000     0.00000     0.00000
  augment  1406.21154  1406.21154  1406.21154     0.00000     0.00000     0.00000
  Kinetic 10520.57092 10502.83698 10511.31206     0.48965     0.80184    -3.03289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.78959   -28.84878   -28.65829     3.93394     5.72546    -0.07084
  in kB     -11.92662   -20.49296   -20.35765     2.79451     4.06713    -0.05032
  external pressure =      -17.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.11 kB
  Total+kin.     6.739      -2.002      -1.412       3.848       6.153       0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60023828 eV

  energy  without entropy=    -1433.56324693  energy(sigma->0) =    -1433.58790783
 
 d Force = 0.1184581E+00[-0.193E-01, 0.256E+00]  d Energy = 0.1179689E+00 0.489E-03
 d Force = 0.7545232E+01[ 0.545E+01, 0.964E+01]  d Ewald  = 0.7544585E+01 0.647E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.600238  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.201551 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5400: real time    0.6294
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4631.77       4584.52

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.2899: real time   15.5858


--------------------------------------- Iteration   3294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7110: real time    3.7115
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8436: real time    3.8729

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1374561E+00  (-0.5041176E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.6968872 magnetization 

  free energy =  -0.143373766182E+04  energy without entropy=  -0.143370040150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0615: real time    0.0794
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6457: real time    3.6462
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8219

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8098025E-02  (-0.8618225E-02)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6927378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.1965  1.8829  1.8829  1.7013  1.5023  1.3011  1.1546  1.1546  0.9391  0.9391
  0.8468  0.8468  0.5983  0.5983  0.7598  0.7598  0.6209  0.6209  0.4773  0.4773
  0.5702  0.5702  0.2603  0.2603  0.5238  0.4151  0.4151  0.3437  0.3437  0.3678
  0.3678  0.3617  0.3617  0.3588  0.4134  0.4134  0.4691

  free energy =  -0.143374575985E+04  energy without entropy=  -0.143370854738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0730
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3436: real time    3.3440
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0638
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4762: real time    3.5162

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3810055E-03  (-0.4769170E-03)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6944151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.1979  1.8852  1.8852  1.7099  1.4374  1.4374  1.1571  1.1571  0.9365  0.9365
  0.8809  0.8809  0.6216  0.6216  0.7832  0.7832  0.4923  0.4923  0.5714  0.5714
  0.5781  0.5781  0.5535  0.5535  0.2660  0.2660  0.3278  0.3278  0.3284  0.3284
  0.4108  0.4108  0.4166  0.4166  0.4647  0.3864  0.3864  0.3569

  free energy =  -0.143374614085E+04  energy without entropy=  -0.143370906258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3294(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0872
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    2.2090: real time    2.2093
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2689: real time    2.3249

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3834652E-04  (-0.5357906E-04)
 number of electron     896.0000364 magnetization 
 augmentation part      199.6944151 magnetization 

  free energy =  -0.143374617920E+04  energy without entropy=  -0.143370908399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5626: real time    0.5627
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.18848-16716.62807-17291.56930  -108.00936  -345.00559  -136.99771
  Hartree  2632.59350  2886.33423  2577.64403   -80.78513  -301.00732  -133.85386
  E(xc)   -3989.92281 -3990.58505 -3990.94245    -0.82504    -2.61980    -3.09830
  Local    2203.04178  1550.08284  2425.67177   192.80642   653.80580   277.14726
  n-local -2691.56245 -2691.56245 -2691.56245     0.00000     0.00000     0.00000
  augment  1406.33878  1406.33878  1406.33878     0.00000     0.00000     0.00000
  Kinetic 10519.25619 10502.08951 10511.87532     0.79800     0.91416    -3.00385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.07496   -29.56170   -28.17578     3.98489     6.08724     0.19353
  in kB     -12.83970   -20.99939   -20.01490     2.83070     4.32412     0.13748
  external pressure =      -17.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.76 kB
  Total+kin.     5.930      -2.427      -1.235       3.919       6.258       0.279


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.74617920 eV

  energy  without entropy=    -1433.70908399  energy(sigma->0) =    -1433.73381413
 
 d Force = 0.1464980E+00[ 0.976E-02, 0.283E+00]  d Energy = 0.1459409E+00 0.557E-03
 d Force = 0.9995029E+01[ 0.789E+01, 0.121E+02]  d Ewald  = 0.9994468E+01 0.562E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    2.0029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.746179  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.347492 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5285: real time    0.9632
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4630.50       4586.48

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3329: real time   17.9020


--------------------------------------- Iteration   3295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0723
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7068: real time    3.7073
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8367: real time    3.8724

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1650368E+00  (-0.5089782E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6914943 magnetization 

  free energy =  -0.143391117770E+04  energy without entropy=  -0.143387380748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0719
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6505: real time    3.6509
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7958: real time    3.8200

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8217233E-02  (-0.8786682E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6880030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.1935  1.9394  1.9394  1.7538  1.3668  1.3668  1.0315  1.0315  1.0009  1.0009
  1.0103  0.7423  0.7423  0.6120  0.6120  0.5327  0.5327  0.6458  0.2695  0.2695
  0.4823  0.4823  0.5008  0.5008  0.5000  0.2897  0.2897  0.4133  0.4133  0.3445
  0.3445  0.4351  0.4257  0.3911  0.3911

  free energy =  -0.143391939493E+04  energy without entropy=  -0.143388200683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0638
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3559: real time    3.3563
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0603: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4903: real time    3.5164

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3634567E-03  (-0.4663053E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6880462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7590
  2.1985  1.9269  1.9269  1.7490  1.3633  1.3633  1.0338  1.0338  1.0174  1.0174
  1.0035  0.7922  0.7922  0.6449  0.6449  0.5107  0.5107  0.6573  0.2563  0.2563
  0.4881  0.4881  0.2505  0.4699  0.4699  0.4923  0.4923  0.3158  0.3158  0.4174
  0.4174  0.4355  0.4355  0.3708  0.3818  0.3818

  free energy =  -0.143391975839E+04  energy without entropy=  -0.143388233108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3295(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1609: real time    2.1613
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2381: real time    2.2595

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2666561E-04  (-0.4734750E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6880462 magnetization 

  free energy =  -0.143391978505E+04  energy without entropy=  -0.143388235117E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.06478-16715.99727-17297.64038  -117.10762  -328.60525  -140.20024
  Hartree  2623.99428  2885.98962  2574.38126   -85.66528  -287.25156  -139.40777
  E(xc)   -3989.81186 -3990.43130 -3990.93670    -1.01475    -2.70614    -3.02798
  Local    2217.83401  1549.10755  2434.36223   206.88094   623.98057   286.08121
  n-local -2691.15403 -2691.15403 -2691.15403     0.00000     0.00000     0.00000
  augment  1406.48340  1406.48340  1406.48340     0.00000     0.00000     0.00000
  Kinetic 10517.83164 10501.27104 10512.48917     1.10279     0.97100    -3.07496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.51883   -30.36246   -27.64653     4.19608     6.38863     0.37025
  in kB     -13.86536   -21.56822   -19.63894     2.98072     4.53821     0.26301
  external pressure =      -18.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.36 kB
  Total+kin.     5.012      -2.930      -1.013       4.087       6.312       0.410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.91978505 eV

  energy  without entropy=    -1433.88235117  energy(sigma->0) =    -1433.90730709
 
 d Force = 0.1741819E+00[ 0.381E-01, 0.310E+00]  d Energy = 0.1736059E+00 0.576E-03
 d Force = 0.1231715E+02[ 0.102E+02, 0.144E+02]  d Ewald  = 0.1231668E+02 0.478E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.919785  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.521098 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5355: real time    0.6431
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4630.36       4590.98

    ORTHCH:  cpu time    0.2505: real time    0.2505
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   15.3052: real time   15.6104


--------------------------------------- Iteration   3296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7126: real time    3.7131
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8406: real time    3.8704

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1925369E+00  (-0.4672105E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6864920 magnetization 

  free energy =  -0.143411229526E+04  energy without entropy=  -0.143407448222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0747
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6232: real time    3.6237
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7527: real time    3.7954

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7647003E-02  (-0.8277918E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6860833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.1935  1.9403  1.9403  1.5998  1.4780  1.4780  1.0683  1.0683  1.0329  1.0329
  1.0415  0.8671  0.8671  0.6781  0.6781  0.6990  0.5130  0.5130  0.5421  0.5421
  0.2457  0.2457  0.4981  0.4981  0.2952  0.2952  0.5120  0.5120  0.3084  0.4273
  0.4273  0.3861  0.3861  0.4108  0.4108  0.4596  0.4305  0.4216

  free energy =  -0.143411994227E+04  energy without entropy=  -0.143408249139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0887
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3700: real time    3.3709
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5181: real time    3.5560

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3301306E-03  (-0.4575727E-03)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6850096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.2141  1.9008  1.9008  1.7559  1.4808  1.4808  1.1426  1.1426  1.0969  1.0177
  1.0177  0.8838  0.8838  0.6840  0.6840  0.7218  0.5525  0.5525  0.5132  0.5132
  0.2443  0.2443  0.5345  0.5345  0.2809  0.2809  0.5165  0.5165  0.4279  0.4279
  0.4683  0.4683  0.3227  0.3887  0.3887  0.3863  0.3863  0.3966  0.4238

  free energy =  -0.143412027240E+04  energy without entropy=  -0.143408274341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3296(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0912
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1643: real time    2.1646
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2538: real time    2.2844

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2889294E-04  (-0.4718152E-04)
 number of electron     896.0000148 magnetization 
 augmentation part      199.6850096 magnetization 

  free energy =  -0.143412030129E+04  energy without entropy=  -0.143408274768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0364: real time    0.0365
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.19757-16718.06068-17301.93153  -125.57174  -312.74806  -142.65994
  Hartree  2614.42693  2883.80781  2571.79166   -90.47706  -273.98233  -144.60350
  E(xc)   -3989.69261 -3990.27586 -3990.91791    -1.19765    -2.78595    -2.94462
  Local    2234.82193  1552.63855  2440.57534   220.41496   595.17488   293.96656
  n-local -2690.69362 -2690.69362 -2690.69362     0.00000     0.00000     0.00000
  augment  1406.66959  1406.66959  1406.66959     0.00000     0.00000     0.00000
  Kinetic 10516.29585 10500.39084 10513.08954     1.39976     0.97553    -3.23299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.00098   -31.15484   -27.04840     4.56827     6.63407     0.52551
  in kB     -14.91822   -22.13109   -19.21406     3.24511     4.71256     0.37330
  external pressure =      -18.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.03 kB
  Total+kin.     4.071      -3.444      -0.730       4.353       6.320       0.549


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.12030129 eV

  energy  without entropy=    -1434.08274768  energy(sigma->0) =    -1434.10778342
 
 d Force = 0.2010573E+00[ 0.658E-01, 0.336E+00]  d Energy = 0.2005162E+00 0.541E-03
 d Force = 0.1448766E+02[ 0.124E+02, 0.166E+02]  d Ewald  = 0.1448725E+02 0.405E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1476


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.120301  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.721614 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5328: real time    0.7299
    FEWALD:  cpu time    0.0080: real time    0.0083

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4631.48       4587.75

    ORTHCH:  cpu time    0.2531: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3387: real time   15.8338


--------------------------------------- Iteration   3297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0842
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7677: real time    3.7685
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8971: real time    3.9450

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2171685E+00  (-0.5364011E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6839344 magnetization 

  free energy =  -0.143433744085E+04  energy without entropy=  -0.143430013044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0946
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6321: real time    3.6326
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7638: real time    3.8285

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8366631E-02  (-0.8961489E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6804012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  2.1120  2.1120  1.8509  1.4862  1.4862  1.4764  1.2538  1.2538  0.9300  0.9300
  0.8128  0.8128  0.7187  0.6470  0.6470  0.4766  0.4766  0.6637  0.5002  0.5002
  0.2267  0.2267  0.4938  0.4938  0.3007  0.3007  0.3942  0.3942  0.3130  0.4582
  0.4582  0.4266  0.4266  0.4043  0.3903  0.3903

  free energy =  -0.143434580748E+04  energy without entropy=  -0.143430876857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0779
    SETDIJ:  cpu time    0.0242: real time    0.0250
     EDDAV:  cpu time    3.3612: real time    3.3617
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5077: real time    3.5319

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3213195E-03  (-0.5398671E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6794198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  2.1553  2.1553  1.8566  1.4904  1.4904  1.4521  1.2511  1.2511  0.9521  0.9521
  0.8522  0.8522  0.7343  0.7343  0.5251  0.5251  0.6396  0.6396  0.4901  0.4901
  0.5396  0.5396  0.2398  0.2398  0.2200  0.4002  0.4002  0.3469  0.3469  0.4420
  0.4420  0.3411  0.3711  0.3711  0.4378  0.3971  0.3971

  free energy =  -0.143434612880E+04  energy without entropy=  -0.143430879165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3297(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0677: real time    0.0874
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2167: real time    2.2170
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3119: real time    2.3323

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3316045E-04  (-0.5811223E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6794198 magnetization 

  free energy =  -0.143434616196E+04  energy without entropy=  -0.143430886445E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.51512-16722.80504-17304.35050  -133.25392  -297.63454  -144.40250
  Hartree  2604.08009  2879.70754  2569.99674   -95.28590  -261.21197  -149.12406
  E(xc)   -3989.57055 -3990.12342 -3990.88537    -1.36897    -2.85957    -2.85145
  Local    2253.68594  1560.68379  2444.04164   233.34065   567.57797   300.43054
  n-local -2690.13001 -2690.13001 -2690.13001     0.00000     0.00000     0.00000
  augment  1406.85760  1406.85760  1406.85760     0.00000     0.00000     0.00000
  Kinetic 10514.66030 10499.47404 10513.62596     1.64653     0.95327    -3.45459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.56322   -31.96698   -26.47541     5.07839     6.82517     0.59794
  in kB     -16.02797   -22.70800   -18.80703     3.60747     4.84831     0.42475
  external pressure =      -19.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.45 kB
  Total+kin.     3.074      -3.991      -0.447       4.699       6.285       0.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.34616196 eV

  energy  without entropy=    -1434.30886445  energy(sigma->0) =    -1434.33372946
 
 d Force = 0.2262397E+00[ 0.912E-01, 0.361E+00]  d Energy = 0.2258607E+00 0.379E-03
 d Force = 0.1648091E+02[ 0.143E+02, 0.186E+02]  d Ewald  = 0.1648056E+02 0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.346162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.947475 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5392: real time    0.6487
    FEWALD:  cpu time    0.0079: real time    0.0085

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4628.11       4590.98

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4361: real time   15.8027


--------------------------------------- Iteration   3298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0856
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    3.7681: real time    3.7685
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8972: real time    3.9467

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2400352E+00  (-0.5133289E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6773198 magnetization 

  free energy =  -0.143458616396E+04  energy without entropy=  -0.143454973957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0991
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6208: real time    3.6213
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8196811E-02  (-0.8810978E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6739559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  2.1485  2.1485  1.8738  1.5585  1.5585  1.4479  1.2717  1.2717  0.9353  0.9353
  0.9628  0.7993  0.7993  0.8433  0.6706  0.6706  0.4816  0.4816  0.6103  0.6103
  0.5386  0.5386  0.2025  0.2356  0.2356  0.4700  0.4700  0.3177  0.3177  0.3989
  0.3989  0.3423  0.3864  0.3864  0.4614  0.4614  0.4021  0.4021  0.4259

  free energy =  -0.143459436077E+04  energy without entropy=  -0.143455803305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0668
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3885: real time    3.3889
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5183: real time    3.5528

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3539611E-03  (-0.4835916E-03)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6747777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7482
  2.0464  2.0464  1.6487  1.4373  1.4373  1.3540  1.2394  1.2394  0.9570  0.9570
  0.8228  0.8228  0.6779  0.6779  0.5242  0.5242  0.4960  0.4960  0.6191  0.6191
  0.6164  0.2209  0.2209  0.2384  0.4125  0.4125  0.3234  0.3234  0.4648  0.4481
  0.3255  0.3706  0.3706  0.3971  0.3971

  free energy =  -0.143459471473E+04  energy without entropy=  -0.143455841664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3298(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0625
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3620: real time    2.3623
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.4314: real time    2.4550

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3764772E-04  (-0.7549166E-04)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6747777 magnetization 

  free energy =  -0.143459475238E+04  energy without entropy=  -0.143455835082E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0365
    FORNL :  cpu time    0.5584: real time    0.5585
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.92613-16730.19111-17304.83030  -140.03553  -283.45241  -145.48557
  Hartree  2592.83551  2873.95334  2569.11431   -99.94990  -249.38774  -153.05931
  E(xc)   -3989.45679 -3989.97994 -3990.84354    -1.52831    -2.92738    -2.75302
  Local    2274.47790  1572.92195  2444.58038   245.38912   541.82651   305.64696
  n-local -2689.44060 -2689.44060 -2689.44060     0.00000     0.00000     0.00000
  augment  1407.06235  1407.06235  1407.06235     0.00000     0.00000     0.00000
  Kinetic 10512.91546 10498.50352 10513.99876     1.81998     0.92043    -3.69718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.16377   -32.80197   -25.99011     5.69535     6.97939     0.65189
  in kB     -17.16494   -23.30115   -18.46229     4.04574     4.95787     0.46307
  external pressure =      -19.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.91 kB
  Total+kin.     2.051      -4.574      -0.210       5.104       6.220       0.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.59475238 eV

  energy  without entropy=    -1434.55835082  energy(sigma->0) =    -1434.58261853
 
 d Force = 0.2487003E+00[ 0.114E+00, 0.384E+00]  d Energy = 0.2485904E+00 0.110E-03
 d Force = 0.1827695E+02[ 0.161E+02, 0.204E+02]  d Ewald  = 0.1827663E+02 0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1104


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.594752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.196065 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5308: real time    0.6227
    FEWALD:  cpu time    0.0080: real time    0.0085

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4626.42       4593.80

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5865: real time   15.9485


--------------------------------------- Iteration   3299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1251
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.7655: real time    3.7667
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8937: real time    3.9848

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2598420E+00  (-0.4209318E-02)
 number of electron     895.9999555 magnetization 
 augmentation part      199.6721231 magnetization 

  free energy =  -0.143485455675E+04  energy without entropy=  -0.143481980382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0783
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6340: real time    3.6349
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.8099

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7106322E-02  (-0.7708513E-02)
 number of electron     895.9999555 magnetization 
 augmentation part      199.6673870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7498
  2.0306  2.0306  1.6451  1.5450  1.4073  1.4073  1.1216  1.1216  1.1659  1.1659
  0.8836  0.6735  0.6735  0.7262  0.7262  0.6329  0.6329  0.6376  0.5531  0.5531
  0.4843  0.4843  0.2115  0.2371  0.2371  0.3213  0.3213  0.3800  0.3800  0.4228
  0.4228  0.3297  0.4777  0.4777  0.4018  0.4018  0.4182

  free energy =  -0.143486166307E+04  energy without entropy=  -0.143482695288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0728
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3853: real time    3.3857
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5204: real time    3.5543

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3231793E-03  (-0.4242156E-03)
 number of electron     895.9999555 magnetization 
 augmentation part      199.6679017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  2.0820  2.0820  1.6251  1.5170  1.3950  1.3950  1.1581  1.1581  1.1478  1.1478
  0.9058  0.7288  0.7288  0.7392  0.7392  0.7245  0.7245  0.4734  0.4734  0.4857
  0.4857  0.1934  0.5592  0.5592  0.2589  0.2589  0.5317  0.3171  0.3171  0.3788
  0.3788  0.4254  0.4254  0.3463  0.3463  0.4787  0.4139  0.4139

  free energy =  -0.143486198625E+04  energy without entropy=  -0.143482716493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3299(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0751
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1178: real time    2.1180
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1798: real time    2.2216

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2639968E-04  (-0.4238495E-04)
 number of electron     895.9999555 magnetization 
 augmentation part      199.6679017 magnetization 

  free energy =  -0.143486201265E+04  energy without entropy=  -0.143482725930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5551: real time    0.5570
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0433: real time    0.0434
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.32825-16740.14617-17303.32930  -145.83049  -270.37206  -145.99588
  Hartree  2580.71863  2866.51075  2568.75457  -104.41473  -238.13919  -156.48744
  E(xc)   -3989.35074 -3989.84813 -3990.78864    -1.67057    -2.98575    -2.64885
  Local    2297.06768  1589.29886  2442.55939   256.41401   517.66792   309.78249
  n-local -2688.65768 -2688.65768 -2688.65768     0.00000     0.00000     0.00000
  augment  1407.26243  1407.26243  1407.26243     0.00000     0.00000     0.00000
  Kinetic 10511.09144 10497.55734 10514.17422     1.89986     0.86023    -3.92426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.82797   -33.65407   -25.65650     6.39809     7.03115     0.72606
  in kB     -18.34711   -23.90645   -18.22530     4.54494     4.99464     0.51576
  external pressure =      -20.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.42 kB
  Total+kin.     0.981      -5.190      -0.060       5.553       6.081       0.926


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.86201265 eV

  energy  without entropy=    -1434.82725930  energy(sigma->0) =    -1434.85042820
 
 d Force = 0.2675061E+00[ 0.132E+00, 0.403E+00]  d Energy = 0.2672603E+00 0.246E-03
 d Force = 0.1985627E+02[ 0.177E+02, 0.220E+02]  d Ewald  = 0.1985594E+02 0.329E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1538


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.862013  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.463325 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5295: real time    0.6490
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4626.14       4591.97

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3171: real time   15.8038


--------------------------------------- Iteration   3300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0687
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7116: real time    3.7121
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.8413: real time    3.8742

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2725887E+00  (-0.4657727E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.6636675 magnetization 

  free energy =  -0.143513457496E+04  energy without entropy=  -0.143510192461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0632
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6334: real time    3.6340
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7641: real time    3.7945

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7707917E-02  (-0.8266163E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.6565625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  1.9542  1.9542  1.7907  1.5363  1.5363  1.2641  1.2641  1.2611  0.9773  0.9773
  0.8921  0.7903  0.7903  0.5671  0.5671  0.7005  0.7005  0.4976  0.4976  0.1997
  0.4420  0.4420  0.2925  0.2925  0.3368  0.3368  0.4967  0.4783  0.4783  0.4269
  0.4269  0.3372  0.3774  0.3774  0.4022

  free energy =  -0.143514228288E+04  energy without entropy=  -0.143510969458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0737
    SETDIJ:  cpu time    0.0246: real time    0.0250
     EDDAV:  cpu time    3.3232: real time    3.3236
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.4652: real time    3.4926

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3063751E-03  (-0.4726533E-03)
 number of electron     895.9999642 magnetization 
 augmentation part      199.6602750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  1.9301  1.9301  1.8542  1.5462  1.5462  1.2682  1.2682  1.2859  1.0642  1.0642
  0.8462  0.8462  0.7680  0.7680  0.5882  0.5882  0.4907  0.4907  0.6623  0.1976
  0.4185  0.4185  0.2800  0.2800  0.3347  0.3347  0.5166  0.5166  0.3080  0.4147
  0.4147  0.4563  0.4563  0.3746  0.3746  0.4078

  free energy =  -0.143514258926E+04  energy without entropy=  -0.143510978635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3300(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.1173: real time    2.1176
       DOS:  cpu time    0.0022: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.1796: real time    2.2246

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1981261E-04  (-0.4896359E-04)
 number of electron     895.9999642 magnetization 
 augmentation part      199.6602750 magnetization 

  free energy =  -0.143514260907E+04  energy without entropy=  -0.143510995206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5622: real time    0.5622
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.61203-16752.55978-17299.83499  -150.58950  -258.53700  -146.04325
  Hartree  2567.81938  2857.62193  2569.63167  -108.75973  -228.01180  -159.48170
  E(xc)   -3989.25381 -3989.72497 -3990.72224    -1.79786    -3.03849    -2.53941
  Local    2321.33968  1609.51412  2437.26849   266.42698   495.81602   313.00644
  n-local -2687.75594 -2687.75594 -2687.75594     0.00000     0.00000     0.00000
  augment  1407.45675  1407.45675  1407.45675     0.00000     0.00000     0.00000
  Kinetic 10509.22130 10496.62961 10514.13816     1.88307     0.80725    -4.11537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.41615   -34.44977   -25.44958     7.16296     7.03598     0.82671
  in kB     -19.47529   -24.47168   -18.07832     5.08827     4.99807     0.58726
  external pressure =      -20.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.93 kB
  Total+kin.    -0.038      -5.787       0.021       6.030       5.910       1.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14260907 eV

  energy  without entropy=    -1435.10995206  energy(sigma->0) =    -1435.13172340
 
 d Force = 0.2810854E+00[ 0.145E+00, 0.417E+00]  d Energy = 0.2805964E+00 0.489E-03
 d Force = 0.2120360E+02[ 0.190E+02, 0.234E+02]  d Ewald  = 0.2120324E+02 0.369E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1352


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.142609  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.743922 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5300: real time    0.6266
    FEWALD:  cpu time    0.0078: real time    0.0086

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4625.72       4591.83

    ORTHCH:  cpu time    0.2510: real time    0.2511
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.2018: real time   15.5349


--------------------------------------- Iteration   3301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6786: real time    3.6790
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8077: real time    3.8380

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2780845E+00  (-0.5748810E-02)
 number of electron     895.9999837 magnetization 
 augmentation part      199.6574065 magnetization 

  free energy =  -0.143542067381E+04  energy without entropy=  -0.143539045220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0645
    SETDIJ:  cpu time    0.0244: real time    0.0252
     EDDAV:  cpu time    3.6196: real time    3.6200
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.7808

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8832920E-02  (-0.9461744E-02)
 number of electron     895.9999837 magnetization 
 augmentation part      199.6525710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7583
  1.9241  1.9241  1.8880  1.5539  1.5539  1.3535  1.2452  1.2452  1.1095  1.0354
  1.0354  0.8157  0.8157  0.8344  0.6719  0.6719  0.5202  0.5202  0.4590  0.4590
  0.1848  0.4735  0.4735  0.5948  0.3077  0.3077  0.2741  0.3919  0.3919  0.5004
  0.5004  0.3125  0.3319  0.4403  0.4403  0.3911  0.4310  0.4310

  free energy =  -0.143542950673E+04  energy without entropy=  -0.143539962962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5090: real time    3.5094
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6510: real time    3.6788

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4120313E-03  (-0.5286221E-03)
 number of electron     895.9999837 magnetization 
 augmentation part      199.6536834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  1.9106  1.9044  1.9044  1.5226  1.5226  1.4535  1.2783  1.2783  1.1066  1.0124
  1.0124  0.7409  0.7409  0.8267  0.8267  0.7961  0.5663  0.5663  0.5050  0.5050
  0.6488  0.2010  0.4620  0.4620  0.3931  0.3931  0.3084  0.3084  0.2815  0.2815
  0.3152  0.4495  0.4495  0.4994  0.4136  0.4136  0.4637  0.3942  0.4038

  free energy =  -0.143542991876E+04  energy without entropy=  -0.143539976431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3301(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0605
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1632: real time    2.1635
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2281: real time    2.2532

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2783335E-04  (-0.5472820E-04)
 number of electron     895.9999837 magnetization 
 augmentation part      199.6536834 magnetization 

  free energy =  -0.143542994659E+04  energy without entropy=  -0.143539990297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.66978-16767.28342-17294.36251  -154.29982  -248.06289  -145.75133
  Hartree  2554.49095  2847.05165  2571.07345  -112.76747  -218.92527  -161.90003
  E(xc)   -3989.16433 -3989.60685 -3990.63292    -1.90587    -3.08264    -2.42742
  Local    2346.77592  1633.61719  2429.41197   275.14408   476.29148   315.28276
  n-local -2686.76328 -2686.76328 -2686.76328     0.00000     0.00000     0.00000
  augment  1407.66718  1407.66718  1407.66718     0.00000     0.00000     0.00000
  Kinetic 10507.40196 10495.78546 10513.90764     1.75968     0.75888    -4.24827
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.89285   -35.16355   -25.32995     7.93060     6.97955     0.95570
  in kB     -20.52427   -24.97872   -17.99334     5.63357     4.95798     0.67889
  external pressure =      -21.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.42 kB
  Total+kin.    -0.983      -6.347       0.060       6.495       5.697       1.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.42994659 eV

  energy  without entropy=    -1435.39990297  energy(sigma->0) =    -1435.41993205
 
 d Force = 0.2876747E+00[ 0.150E+00, 0.425E+00]  d Energy = 0.2873375E+00 0.337E-03
 d Force = 0.2230892E+02[ 0.201E+02, 0.245E+02]  d Ewald  = 0.2230851E+02 0.408E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.2151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.429947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.031259 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5274: real time    0.6321
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4621.50       4592.25

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3993: real time   15.7926


--------------------------------------- Iteration   3302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0702
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7095: real time    3.7101
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8388: real time    3.8742

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2776210E+00  (-0.5314376E-02)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6507755 magnetization 

  free energy =  -0.143570753976E+04  energy without entropy=  -0.143567996436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0721
    SETDIJ:  cpu time    0.0247: real time    0.0254
     EDDAV:  cpu time    3.6054: real time    3.6058
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0634
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.7746

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8229606E-02  (-0.8813921E-02)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6462298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.1025  2.0001  2.0001  1.6480  1.3628  1.3109  1.3109  1.1155  0.9834  0.9834
  0.8700  0.8700  0.7227  0.6487  0.6487  0.5878  0.5878  0.5131  0.5131  0.1892
  0.4354  0.4354  0.4992  0.4992  0.3123  0.3123  0.3191  0.3191  0.5066  0.3625
  0.3625  0.3791  0.4021  0.4021  0.4478  0.4478

  free energy =  -0.143571576937E+04  energy without entropy=  -0.143568826604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1035
    SETDIJ:  cpu time    0.0249: real time    0.0270
     EDDAV:  cpu time    3.4280: real time    3.4284
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6022: real time    3.6316

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3702933E-03  (-0.4764234E-03)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6471427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.1013  1.9841  1.9841  1.7226  1.3868  1.3868  1.3325  1.0961  1.0114  1.0114
  0.8787  0.8787  0.6411  0.6411  0.7200  0.5265  0.5265  0.6225  0.6225  0.4730
  0.4730  0.1836  0.4733  0.4733  0.2826  0.3186  0.3186  0.3847  0.3847  0.4820
  0.4820  0.3102  0.3488  0.3998  0.3998  0.4131  0.4131

  free energy =  -0.143571613966E+04  energy without entropy=  -0.143568853688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3302(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0719
    SETDIJ:  cpu time    0.0242: real time    0.0248
     EDDAV:  cpu time    2.1328: real time    2.1335
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1993: real time    2.2313

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2465559E-04  (-0.4750972E-04)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6471427 magnetization 

  free energy =  -0.143571616432E+04  energy without entropy=  -0.143568858606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17207.39817-16784.12750-17286.95556  -156.98243  -239.03466  -145.25263
  Hartree  2540.64473  2835.25323  2573.66318  -116.39076  -211.01706  -163.81658
  E(xc)   -3989.08075 -3989.49301 -3990.52337    -1.99547    -3.11735    -2.31154
  Local    2373.51738  1661.08919  2418.57232   282.50376   459.32148   316.80387
  n-local -2685.75258 -2685.75258 -2685.75258     0.00000     0.00000     0.00000
  augment  1407.90673  1407.90673  1407.90673     0.00000     0.00000     0.00000
  Kinetic 10505.65497 10495.02973 10513.48728     1.53133     0.72797    -4.31745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.13917   -35.72570   -25.23349     8.66643     6.88038     1.10567
  in kB     -21.40961   -25.37804   -17.92481     6.15627     4.88753     0.78542
  external pressure =      -21.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.83 kB
  Total+kin.    -1.771      -6.818       0.104       6.926       5.458       1.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.71616432 eV

  energy  without entropy=    -1435.68858606  energy(sigma->0) =    -1435.70697157
 
 d Force = 0.2864916E+00[ 0.148E+00, 0.425E+00]  d Energy = 0.2862177E+00 0.274E-03
 d Force = 0.2316639E+02[ 0.209E+02, 0.254E+02]  d Ewald  = 0.2316587E+02 0.512E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1268


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.716164  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.317477 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5221: real time    0.6288
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4621.78       4589.44

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3242: real time   15.6475


--------------------------------------- Iteration   3303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0694
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7430: real time    3.7434
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8743: real time    3.9057

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2703326E+00  (-0.4333487E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6469687 magnetization 

  free energy =  -0.143598647224E+04  energy without entropy=  -0.143596056399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0924
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6433: real time    3.6438
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8341

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6901733E-02  (-0.7491741E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6400332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.2056  1.9857  1.9857  1.7121  1.4175  1.4175  1.2871  1.1973  1.0347  1.0347
  0.8591  0.8591  0.7850  0.7850  0.5570  0.5570  0.6323  0.6323  0.6739  0.4851
  0.4851  0.1937  0.4517  0.4517  0.5212  0.5212  0.2895  0.2895  0.3257  0.3257
  0.3514  0.3514  0.3555  0.4956  0.4411  0.4411  0.4595  0.4290  0.3855

  free energy =  -0.143599337397E+04  energy without entropy=  -0.143596741585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0916
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4410: real time    3.4415
       DOS:  cpu time    0.0020: real time    0.0048
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5721: real time    3.6296

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2848467E-03  (-0.4099176E-03)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6409225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  2.0728  2.0728  1.8026  1.5989  1.5989  1.1449  1.0434  1.0434  0.9084  0.9084
  0.7067  0.7067  0.5854  0.5854  0.7199  0.7199  0.5420  0.5420  0.1853  0.5869
  0.4975  0.4975  0.3104  0.3104  0.4036  0.4036  0.3750  0.3750  0.3181  0.3181
  0.4785  0.3486  0.4389  0.4220  0.3775

  free energy =  -0.143599365882E+04  energy without entropy=  -0.143596772035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3303(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1313: real time    2.1318
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2054: real time    2.2271

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1441731E-04  (-0.4041102E-04)
 number of electron     895.9999925 magnetization 
 augmentation part      199.6409225 magnetization 

  free energy =  -0.143599367323E+04  energy without entropy=  -0.143596776499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5667: real time    0.5668
    STRESS:  cpu time    0.2042: real time    0.2043
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.70216-16802.86283-17277.69148  -158.68847  -231.50442  -144.67786
  Hartree  2526.49077  2822.58996  2577.17245  -119.69606  -204.43675  -165.32831
  E(xc)   -3989.01677 -3989.39822 -3990.40969    -2.06718    -3.14244    -2.18760
  Local    2401.24328  1691.30456  2405.05023   288.59957   445.12163   317.81662
  n-local -2684.70797 -2684.70797 -2684.70797     0.00000     0.00000     0.00000
  augment  1408.13188  1408.13188  1408.13188     0.00000     0.00000     0.00000
  Kinetic 10504.00023 10494.36419 10512.88305     1.22676     0.70853    -4.34646
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.19222   -36.20990   -25.20300     9.37462     6.74656     1.27638
  in kB     -22.15765   -25.72200   -17.90316     6.65934     4.79247     0.90668
  external pressure =      -21.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.19 kB
  Total+kin.    -2.431      -7.250       0.122       7.326       5.202       1.952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.99367323 eV

  energy  without entropy=    -1435.96776499  energy(sigma->0) =    -1435.98503715
 
 d Force = 0.2775460E+00[ 0.137E+00, 0.418E+00]  d Energy = 0.2775089E+00 0.371E-04
 d Force = 0.2377594E+02[ 0.215E+02, 0.260E+02]  d Ewald  = 0.2377534E+02 0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1642


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.993673  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.594986 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5301: real time    0.6178
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4619.53       4592.39

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.3860: real time   15.7649


--------------------------------------- Iteration   3304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0729
    SETDIJ:  cpu time    0.0242: real time    0.0250
     EDDAV:  cpu time    3.6850: real time    3.6854
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8518

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2537361E+00  (-0.4554556E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6391004 magnetization 

  free energy =  -0.143624739487E+04  energy without entropy=  -0.143622134516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0766
    SETDIJ:  cpu time    0.0241: real time    0.0248
     EDDAV:  cpu time    3.6254: real time    3.6265
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7552: real time    3.7972

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7029042E-02  (-0.7628881E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6355687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7469
  2.0899  2.0899  1.7402  1.6436  1.6436  1.1393  1.1393  1.0527  1.0527  1.0451
  0.8254  0.8254  0.6026  0.6026  0.6223  0.6223  0.5569  0.5569  0.6379  0.6379
  0.1748  0.4629  0.4629  0.5126  0.5126  0.2901  0.2901  0.3975  0.3975  0.3203
  0.3203  0.3427  0.3842  0.3842  0.4405  0.4405  0.3747

  free energy =  -0.143625442392E+04  energy without entropy=  -0.143622831960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0679
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.3398: real time    3.3401
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4833: real time    3.5056

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2936508E-03  (-0.4298500E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6353150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  2.0723  2.0723  1.7064  1.7064  1.6694  1.1771  1.1771  1.1528  1.1528  1.1269
  0.8717  0.8717  0.7521  0.7521  0.5823  0.5823  0.5107  0.5107  0.1810  0.5977
  0.5977  0.5782  0.5275  0.5275  0.2925  0.2925  0.4329  0.4329  0.3952  0.3952
  0.4526  0.4526  0.3175  0.3175  0.3459  0.3672  0.3672  0.4019

  free energy =  -0.143625471757E+04  energy without entropy=  -0.143622869636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3304(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0785
    SETDIJ:  cpu time    0.0246: real time    0.0297
     EDDAV:  cpu time    2.2337: real time    2.2340
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3096: real time    2.3447

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5548849E-05  (-0.5408403E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.6353150 magnetization 

  free energy =  -0.143625472312E+04  energy without entropy=  -0.143622864146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.49356-16823.22334-17266.67894  -159.49705  -225.49535  -144.15082
  Hartree  2511.84086  2808.80114  2581.67217  -122.71971  -199.01505  -166.46940
  E(xc)   -3988.97857 -3989.32523 -3990.29346    -2.12296    -3.16004    -2.05252
  Local    2429.97275  1724.24151  2388.83900   293.49423   433.50024   318.49205
  n-local -2683.66490 -2683.66490 -2683.66490     0.00000     0.00000     0.00000
  augment  1408.33992  1408.33992  1408.33992     0.00000     0.00000     0.00000
  Kinetic 10502.51206 10493.81159 10512.14928     0.85479     0.70006    -4.35788
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.10292   -36.65079   -25.26841    10.00930     6.52986     1.46143
  in kB     -22.80457   -26.03519   -17.94962     7.11019     4.63854     1.03814
  external pressure =      -22.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.53 kB
  Total+kin.    -3.002      -7.665       0.091       7.668       4.895       2.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.25472312 eV

  energy  without entropy=    -1436.22864146  energy(sigma->0) =    -1436.24602923
 
 d Force = 0.2607011E+00[ 0.119E+00, 0.403E+00]  d Energy = 0.2610499E+00-0.349E-03
 d Force = 0.2414009E+02[ 0.219E+02, 0.264E+02]  d Ewald  = 0.2413938E+02 0.710E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.254723  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.856036 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5316: real time    0.6246
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4617.28       4589.86

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3197: real time   15.6221


--------------------------------------- Iteration   3305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0882
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7585: real time    3.7589
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8853: real time    3.9376

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2303440E+00  (-0.4199514E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6324905 magnetization 

  free energy =  -0.143648506161E+04  energy without entropy=  -0.143645592934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0907
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6969: real time    3.6972
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8271: real time    3.8832

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6609554E-02  (-0.7272166E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6244043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  2.2329  1.8727  1.6573  1.5385  1.5385  1.2690  1.2690  1.0749  1.0276  1.0276
  0.7614  0.7614  0.7878  0.6047  0.6047  0.7234  0.5224  0.5224  0.1842  0.5820
  0.5820  0.3777  0.3777  0.2824  0.2824  0.4980  0.4980  0.4092  0.4092  0.3198
  0.3591  0.3591  0.3969  0.4481  0.4481

  free energy =  -0.143649167116E+04  energy without entropy=  -0.143646299374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0733
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4291: real time    3.4294
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5575: real time    3.5978

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2436999E-03  (-0.4012240E-03)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6271908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.2477  1.9198  1.7276  1.5203  1.5203  1.3027  1.3027  1.0683  1.0683  1.0692
  0.7525  0.7525  0.7392  0.7392  0.7858  0.7291  0.4952  0.4952  0.4063  0.4063
  0.5811  0.5811  0.1869  0.5018  0.4776  0.4776  0.2909  0.2909  0.3530  0.3530
  0.3802  0.3802  0.3456  0.4255  0.4255  0.4046

  free energy =  -0.143649191486E+04  energy without entropy=  -0.143646299385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3305(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0580
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1793: real time    2.1795
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2485: real time    2.2653

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.5397655E-05  (-0.4290602E-04)
 number of electron     895.9999783 magnetization 
 augmentation part      199.6271908 magnetization 

  free energy =  -0.143649192026E+04  energy without entropy=  -0.143646327351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5585: real time    0.5589
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.69367-16844.91299-17254.05762  -159.51211  -221.00044  -143.78126
  Hartree  2496.96230  2794.07925  2586.86600  -125.30991  -194.87997  -167.22384
  E(xc)   -3988.98326 -3989.29416 -3990.19685    -2.16255    -3.16578    -1.90243
  Local    2459.30126  1759.36256  2370.27476   297.09207   424.61145   318.87437
  n-local -2682.69320 -2682.69320 -2682.69320     0.00000     0.00000     0.00000
  augment  1408.46764  1408.46764  1408.46764     0.00000     0.00000     0.00000
  Kinetic 10501.18287 10493.36093 10511.30961     0.42127     0.68172    -4.37686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.08755   -37.26144   -25.66114    10.52877     6.24698     1.58997
  in kB     -23.50401   -26.46897   -18.22860     7.47920     4.43760     1.12945
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.00 kB
  Total+kin.    -3.638      -8.211      -0.154       7.922       4.551       2.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.49192026 eV

  energy  without entropy=    -1436.46327351  energy(sigma->0) =    -1436.48237134
 
 d Force = 0.2371344E+00[ 0.945E-01, 0.380E+00]  d Energy = 0.2371971E+00-0.628E-04
 d Force = 0.2426896E+02[ 0.220E+02, 0.265E+02]  d Ewald  = 0.2426815E+02 0.816E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1603


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0092

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.491920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.093233 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5318: real time    0.6581
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4618.12       4588.73

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4559: real time   15.8955


--------------------------------------- Iteration   3306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0945
    SETDIJ:  cpu time    0.0255: real time    0.0261
     EDDAV:  cpu time    3.7360: real time    3.7364
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8618: real time    3.9214

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1992820E+00  (-0.4374017E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6210197 magnetization 

  free energy =  -0.143669119691E+04  energy without entropy=  -0.143665753223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0825
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6698: real time    3.6702
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8496

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7606789E-02  (-0.8237430E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6218221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1477  1.8852  1.8852  1.5838  1.5838  1.4090  1.1302  1.1302  1.0250  1.0250
  0.9713  0.9713  0.8310  0.8310  0.7533  0.7533  0.5364  0.5364  0.5291  0.5291
  0.6287  0.6287  0.1855  0.3880  0.3880  0.4921  0.4921  0.2952  0.2952  0.4204
  0.4204  0.4003  0.4003  0.3378  0.3378  0.3406  0.4251  0.3726

  free energy =  -0.143669880369E+04  energy without entropy=  -0.143666508169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0901
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4084: real time    3.4088
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5392: real time    3.5925

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2746835E-03  (-0.4364751E-03)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6205011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1814  1.9230  1.7632  1.7632  1.4925  1.4925  1.0782  1.0782  1.1132  1.1132
  1.0661  0.9731  0.9731  0.6117  0.6117  0.7473  0.7473  0.5605  0.5605  0.6479
  0.6081  0.6081  0.1885  0.5358  0.5358  0.3929  0.3929  0.2901  0.2901  0.3980
  0.3980  0.3326  0.3326  0.4252  0.4252  0.3388  0.3743  0.3743  0.4229

  free energy =  -0.143669907838E+04  energy without entropy=  -0.143666514926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3306(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0681: real time    0.0902
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1960: real time    2.1962
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2918: real time    2.3143

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.8045747E-05  (-0.4271444E-04)
 number of electron     895.9999755 magnetization 
 augmentation part      199.6205011 magnetization 

  free energy =  -0.143669908642E+04  energy without entropy=  -0.143666506324E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5697: real time    0.5701
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.23035-16867.61370-17239.99583  -158.85729  -217.98860  -143.66012
  Hartree  2481.97309  2778.97685  2592.65119  -127.76826  -191.72184  -167.76215
  E(xc)   -3988.99956 -3989.28060 -3990.10218    -2.18796    -3.16168    -1.73795
  Local    2489.25020  1795.96890  2349.83673   299.81097   418.11605   319.24195
  n-local -2681.84033 -2681.84033 -2681.84033     0.00000     0.00000     0.00000
  augment  1408.59501  1408.59501  1408.59501     0.00000     0.00000     0.00000
  Kinetic 10500.07079 10493.07561 10510.46688    -0.05879     0.65742    -4.43048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.81263   -37.74974   -26.02001    10.93867     5.90135     1.65125
  in kB     -24.01908   -26.81584   -18.48352     7.77037     4.19207     1.17298
  external pressure =      -23.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.38 kB
  Total+kin.    -4.104      -8.677      -0.359       8.096       4.176       2.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.69908642 eV

  energy  without entropy=    -1436.66506324  energy(sigma->0) =    -1436.68774536
 
 d Force = 0.2077427E+00[ 0.640E-01, 0.351E+00]  d Energy = 0.2071662E+00 0.577E-03
 d Force = 0.2417687E+02[ 0.219E+02, 0.265E+02]  d Ewald  = 0.2417591E+02 0.955E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.699086  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.300399 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5303: real time    0.6089
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4626.56       4588.03

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4564: real time   15.8337


--------------------------------------- Iteration   3307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7530: real time    3.7534
       DOS:  cpu time    0.0022: real time    0.0037
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8849: real time    3.9151

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1638455E+00  (-0.4833414E-02)
 number of electron     895.9999724 magnetization 
 augmentation part      199.6200966 magnetization 

  free energy =  -0.143686292390E+04  energy without entropy=  -0.143682142302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0764
    SETDIJ:  cpu time    0.0283: real time    0.0319
     EDDAV:  cpu time    3.6905: real time    3.6909
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8388: real time    3.8672

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8373183E-02  (-0.9042576E-02)
 number of electron     895.9999724 magnetization 
 augmentation part      199.6158902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2945  2.2945  1.8005  1.8005  1.3431  1.3431  1.2196  1.1545  1.1545  1.0081
  1.0081  0.8531  0.8531  0.6857  0.6857  0.6544  0.6544  0.5550  0.5550  0.6223
  0.2205  0.4191  0.4191  0.3121  0.3121  0.4924  0.3903  0.3903  0.4552  0.4552
  0.3244  0.3658  0.3658  0.3992  0.3992  0.3914

  free energy =  -0.143687129708E+04  energy without entropy=  -0.143682957661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0855
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4599: real time    3.4608
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5971: real time    3.6400

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2820817E-03  (-0.4914577E-03)
 number of electron     895.9999724 magnetization 
 augmentation part      199.6159386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.3221  2.3221  1.7799  1.7799  1.3788  1.3788  1.2375  1.2375  1.1809  1.0039
  1.0039  0.8694  0.8694  0.7126  0.7126  0.6043  0.6043  0.6397  0.6397  0.1986
  0.5507  0.5507  0.4230  0.4230  0.4398  0.4398  0.3922  0.3922  0.3178  0.3178
  0.3749  0.3749  0.4433  0.3252  0.3933  0.3933  0.3770

  free energy =  -0.143687157916E+04  energy without entropy=  -0.143683001963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3307(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0696
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.1855: real time    2.1857
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2600: real time    2.2821

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.9737516E-05  (-0.4700760E-04)
 number of electron     895.9999724 magnetization 
 augmentation part      199.6159386 magnetization 

  free energy =  -0.143687158890E+04  energy without entropy=  -0.143683001598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0358: real time    0.0359
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.03380-16890.99120-17224.69229  -157.67046  -216.40739  -143.85631
  Hartree  2467.28452  2763.30605  2599.36390  -129.73564  -190.14533  -168.00808
  E(xc)   -3989.03681 -3989.29232 -3990.01432    -2.19769    -3.14410    -1.56562
  Local    2519.29481  1833.93144  2327.44153   301.43754   414.59371   319.54144
  n-local -2681.08363 -2681.08363 -2681.08363     0.00000     0.00000     0.00000
  augment  1408.72142  1408.72142  1408.72142     0.00000     0.00000     0.00000
  Kinetic 10499.15727 10492.94224 10509.59571    -0.59123     0.59531    -4.51700
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.32769   -38.09749   -26.29916    11.24251     5.49221     1.59443
  in kB     -24.38495   -27.06286   -18.68182     7.98621     3.90144     1.13262
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -4.66 kB
  Total+kin.    -4.437      -9.045      -0.492       8.194       3.771       3.091


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.87158890 eV

  energy  without entropy=    -1436.83001598  energy(sigma->0) =    -1436.85773126
 
 d Force = 0.1731789E+00[ 0.289E-01, 0.317E+00]  d Energy = 0.1725025E+00 0.676E-03
 d Force = 0.2387853E+02[ 0.216E+02, 0.262E+02]  d Ewald  = 0.2387747E+02 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.871589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.472901 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5273: real time    0.6134
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4626.28       4585.78

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5187: real time   15.8273


--------------------------------------- Iteration   3308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0736
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.7574: real time    3.7579
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8846: real time    3.9227

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1258778E+00  (-0.5140371E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6172542 magnetization 

  free energy =  -0.143699745701E+04  energy without entropy=  -0.143694663570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0761
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6214: real time    3.6219
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0613
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7716: real time    3.7955

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8724151E-02  (-0.9309259E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6158088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2607  2.2607  1.9629  1.8069  1.3603  1.3603  1.2468  1.2468  1.1646  1.0194
  1.0194  0.7206  0.7206  0.8884  0.8884  0.7390  0.7390  0.6987  0.6987  0.5630
  0.5630  0.5071  0.5071  0.2347  0.4160  0.4160  0.4040  0.4040  0.4942  0.3161
  0.3161  0.3219  0.3819  0.3819  0.4330  0.4019  0.4019  0.3585  0.3804

  free energy =  -0.143700618116E+04  energy without entropy=  -0.143695542039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0598
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4240: real time    3.4243
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5548: real time    3.5817

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3185935E-03  (-0.4694384E-03)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6147266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2159  2.0946  1.9599  1.7310  1.3230  1.3230  1.2609  1.2609  1.0041  1.0041
  0.7796  0.7796  0.8307  0.8307  0.6990  0.6990  0.5734  0.5734  0.5319  0.5319
  0.5091  0.4550  0.4550  0.4080  0.4080  0.3408  0.3408  0.3384  0.3384  0.3134
  0.3134  0.4069  0.4069  0.3654  0.3830

  free energy =  -0.143700649975E+04  energy without entropy=  -0.143695585413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3308(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0746
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1748: real time    2.1752
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2545: real time    2.2768

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5030393E-05  (-0.4475517E-04)
 number of electron     895.9999677 magnetization 
 augmentation part      199.6147266 magnetization 

  free energy =  -0.143700650478E+04  energy without entropy=  -0.143695577803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.2018: real time    0.2019
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.03459-16914.70589-17208.36919  -156.09704  -216.19046  -144.41760
  Hartree  2452.30966  2747.62855  2606.55755  -131.44768  -189.66835  -168.06193
  E(xc)   -3989.08094 -3989.31907 -3989.92841    -2.19557    -3.11368    -1.38358
  Local    2549.95591  1872.35017  2303.71091   302.30249   413.52273   319.92914
  n-local -2680.51552 -2680.51552 -2680.51552     0.00000     0.00000     0.00000
  augment  1408.86910  1408.86910  1408.86910     0.00000     0.00000     0.00000
  Kinetic 10498.47821 10493.00253 10508.81114    -1.14936     0.47798    -4.62951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.64964   -38.32161   -26.49588    11.41284     5.02822     1.43652
  in kB     -24.61366   -27.22207   -18.82157     8.10721     3.57184     1.02044
  external pressure =      -23.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.84 kB
  Total+kin.    -4.650      -9.324      -0.555       8.198       3.345       3.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.00650478 eV

  energy  without entropy=    -1436.95577803  energy(sigma->0) =    -1436.98959587
 
 d Force = 0.1356183E+00[-0.821E-02, 0.279E+00]  d Energy = 0.1349159E+00 0.702E-03
 d Force = 0.2339378E+02[ 0.211E+02, 0.257E+02]  d Ewald  = 0.2339261E+02 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1214


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.006505  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.607817 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5209: real time    0.6032
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4628.95       4582.69

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3970: real time   15.6970


--------------------------------------- Iteration   3309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1076
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8166: real time    3.8170
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9453: real time    4.0163

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.8601469E-01  (-0.6266401E-02)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6192568 magnetization 

  free energy =  -0.143709251444E+04  energy without entropy=  -0.143703244017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6046: real time    3.6051
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7341: real time    3.7696

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9515445E-02  (-0.1014458E-01)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6132750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.2931  2.0783  2.0783  1.7892  1.3314  1.3314  1.3334  1.1925  0.8622  0.8622
  0.9735  0.9735  0.8477  0.8477  0.7129  0.7129  0.6307  0.6307  0.4698  0.4698
  0.5294  0.5294  0.4660  0.4660  0.3706  0.3706  0.2845  0.2845  0.3091  0.3562
  0.3562  0.4871  0.4871  0.4104  0.4104  0.3837  0.3837

  free energy =  -0.143710202989E+04  energy without entropy=  -0.143704201932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0907
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3948: real time    3.3951
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5484: real time    3.5812

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3855786E-03  (-0.5217876E-03)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6137941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.3786  2.0704  2.0704  1.7672  1.4129  1.4129  1.3103  1.1616  0.9082  0.9082
  0.9879  0.9879  0.7841  0.7841  0.8101  0.8101  0.6293  0.6293  0.5599  0.5599
  0.4797  0.4797  0.3575  0.3575  0.2810  0.2810  0.4803  0.4803  0.4982  0.4005
  0.4005  0.3402  0.3630  0.3630  0.4170  0.4170  0.3963  0.3963

  free energy =  -0.143710241547E+04  energy without entropy=  -0.143704241888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3309(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0741: real time    0.1108
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3155: real time    2.3159
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4165: real time    2.4541

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1827027E-04  (-0.5573903E-04)
 number of electron     895.9999634 magnetization 
 augmentation part      199.6137941 magnetization 

  free energy =  -0.143710243374E+04  energy without entropy=  -0.143704246389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.2021: real time    0.2022
    FORCOR:  cpu time    0.0666: real time    0.0669
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.16241-16938.41994-17191.26930  -154.28788  -217.26053  -145.36902
  Hartree  2437.83514  2731.81469  2614.25275  -132.90212  -190.47515  -167.94263
  E(xc)   -3989.14556 -3989.37747 -3989.86321    -2.18246    -3.06803    -1.19678
  Local    2580.33885  1911.03210  2278.83795   302.54361   415.02309   320.39693
  n-local -2680.06402 -2680.06402 -2680.06402     0.00000     0.00000     0.00000
  augment  1408.98859  1408.98859  1408.98859     0.00000     0.00000     0.00000
  Kinetic 10497.97020 10493.19504 10508.09274    -1.71460     0.28367    -4.76559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.87069   -38.46248   -26.65597    11.45655     4.50306     1.12291
  in kB     -24.77068   -27.32214   -18.93529     8.13826     3.19879     0.79767
  external pressure =      -23.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.98 kB
  Total+kin.    -4.806      -9.540      -0.581       8.114       2.894       3.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.10243374 eV

  energy  without entropy=    -1437.04246389  energy(sigma->0) =    -1437.08244379
 
 d Force = 0.9654708E-01[-0.471E-01, 0.240E+00]  d Energy = 0.9592895E-01 0.618E-03
 d Force = 0.2274347E+02[ 0.205E+02, 0.250E+02]  d Ewald  = 0.2274219E+02 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.102434  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.703746 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5304: real time    0.6244
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4626.56       4584.66

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5826: real time   15.9714


--------------------------------------- Iteration   3310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0858
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7687: real time    3.7692
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8985: real time    3.9480

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4757082E-01  (-0.5523426E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6154089 magnetization 

  free energy =  -0.143714998629E+04  energy without entropy=  -0.143708200876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6048: real time    3.6052
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7453: real time    3.7638

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9034698E-02  (-0.9608441E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6136649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.3482  2.0394  2.0394  1.8325  1.4193  1.4193  1.3515  0.9568  0.9568  0.9429
  0.9429  0.7320  0.7320  0.8200  0.6561  0.6561  0.6460  0.4292  0.4292  0.2512
  0.3546  0.3546  0.5312  0.5312  0.4770  0.4770  0.3170  0.3170  0.4268  0.4268
  0.4606  0.4606  0.3777  0.3777  0.3920

  free energy =  -0.143715902099E+04  energy without entropy=  -0.143709090538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0795
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4607: real time    3.4612
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0067: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6092: real time    3.6366

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4028136E-03  (-0.5026089E-03)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6143570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.3389  2.0751  2.0231  1.8592  1.4532  1.4532  1.3843  1.0379  1.0379  0.9470
  0.9470  0.7223  0.7223  0.8577  0.7449  0.6419  0.6419  0.4253  0.4253  0.3653
  0.3653  0.2669  0.5174  0.5174  0.4747  0.4747  0.4503  0.4503  0.3159  0.3441
  0.3441  0.4691  0.4278  0.4278  0.3639  0.4040

  free energy =  -0.143715942380E+04  energy without entropy=  -0.143709132663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3310(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0575: real time    0.0829
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2864: real time    2.2869
       DOS:  cpu time    0.0019: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.3706: real time    2.3992

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2941173E-04  (-0.5369228E-04)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6143570 magnetization 

  free energy =  -0.143715945321E+04  energy without entropy=  -0.143709130667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0623: real time    0.0626
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.34135-16961.80553-17173.65244  -152.39470  -219.53557  -146.71365
  Hartree  2423.51903  2716.00017  2622.14293  -134.29438  -192.38274  -167.79711
  E(xc)   -3989.22881 -3989.46439 -3989.82146    -2.16218    -3.00654    -1.00763
  Local    2610.64465  1949.47458  2253.34304   302.52394   418.84520   321.11526
  n-local -2679.73450 -2679.73450 -2679.73450     0.00000     0.00000     0.00000
  augment  1409.08712  1409.08712  1409.08712     0.00000     0.00000     0.00000
  Kinetic 10497.60399 10493.50299 10507.47851    -2.25149    -0.01463    -4.90024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.08135   -38.57103   -26.78826    11.42119     3.90572     0.69662
  in kB     -24.92032   -27.39925   -19.02926     8.11313     2.77446     0.49485
  external pressure =      -23.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -5.09 kB
  Total+kin.    -4.971      -9.725      -0.580       7.976       2.414       3.210


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.15945321 eV

  energy  without entropy=    -1437.09130667  energy(sigma->0) =    -1437.13673770
 
 d Force = 0.5744441E-01[-0.849E-01, 0.200E+00]  d Energy = 0.5701948E-01 0.425E-03
 d Force = 0.2194853E+02[ 0.197E+02, 0.242E+02]  d Ewald  = 0.2194719E+02 0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.159453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.760766 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5211: real time    0.6123
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4629.38       4587.47

    ORTHCH:  cpu time    0.2521: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5440: real time   15.8689


--------------------------------------- Iteration   3311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0716
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7963: real time    3.7968
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9230: real time    3.9588

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1011637E-01  (-0.5627115E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6170874 magnetization 

  free energy =  -0.143716954017E+04  energy without entropy=  -0.143709526524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0946: real time    0.1262
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.5655: real time    3.5660
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.7885

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9201121E-02  (-0.9873282E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6136634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.3363  2.0265  2.0265  1.8612  1.5189  1.4556  1.4556  1.1323  1.1323  0.9307
  0.9307  0.7941  0.7941  0.8975  0.6144  0.6144  0.6187  0.6187  0.6614  0.4114
  0.4114  0.3787  0.3787  0.5438  0.5438  0.4773  0.4773  0.3049  0.3049  0.4211
  0.4211  0.3966  0.3966  0.4406  0.4086  0.4086  0.3167  0.3416

  free energy =  -0.143717874129E+04  energy without entropy=  -0.143710446992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0907: real time    0.1133
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3301: real time    3.3305
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0609
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5158: real time    3.5419

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3568527E-03  (-0.5011891E-03)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6153717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.3400  2.0432  2.0432  1.8710  1.4473  1.4473  1.4541  1.1445  1.1445  0.9604
  0.9604  0.8774  0.8774  0.8594  0.6082  0.6082  0.6520  0.6520  0.6884  0.4681
  0.4681  0.4111  0.4111  0.5298  0.5298  0.4809  0.4809  0.3177  0.3177  0.3038
  0.3038  0.3309  0.4248  0.4248  0.4175  0.4175  0.4412  0.4212  0.4212

  free energy =  -0.143717909815E+04  energy without entropy=  -0.143710479875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3311(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0693
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2768: real time    2.2771
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3510: real time    2.3725

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2759628E-04  (-0.5326968E-04)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6153717 magnetization 

  free energy =  -0.143717912574E+04  energy without entropy=  -0.143710482065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5665: real time    0.5668
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17347.48818-16984.55207-17155.78885  -150.56609  -222.93006  -148.43501
  Hartree  2409.83874  2700.56318  2630.29427  -135.44070  -195.25949  -167.54256
  E(xc)   -3989.32250 -3989.57234 -3989.79433    -2.13432    -2.92522    -0.82332
  Local    2640.37132  1987.09526  2227.49817   302.16454   424.79656   321.95996
  n-local -2679.55788 -2679.55788 -2679.55788     0.00000     0.00000     0.00000
  augment  1409.17820  1409.17820  1409.17820     0.00000     0.00000     0.00000
  Kinetic 10497.38946 10493.92360 10506.99340    -2.75407    -0.43377    -4.99402
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.22232   -38.55352   -26.80849    11.26936     3.24801     0.16505
  in kB     -25.02047   -27.38681   -19.04363     8.00528     2.30725     0.11724
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -5.14 kB
  Total+kin.    -5.100      -9.811      -0.494       7.761       1.913       3.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.17912574 eV

  energy  without entropy=    -1437.10482065  energy(sigma->0) =    -1437.15435738
 
 d Force = 0.2002376E-01[-0.121E+00, 0.161E+00]  d Energy = 0.1967253E-01 0.351E-03
 d Force = 0.2103135E+02[ 0.188E+02, 0.233E+02]  d Ewald  = 0.2102991E+02 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.179126  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.780438 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5228: real time    0.6510
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4634.02       4586.48

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4786: real time   15.8240


--------------------------------------- Iteration   3312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7547: real time    3.7551
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8856: real time    3.9121

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2375590E-01  (-0.5057696E-02)
 number of electron     896.0000229 magnetization 
 augmentation part      199.6214650 magnetization 

  free energy =  -0.143715534225E+04  energy without entropy=  -0.143707713835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0755
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6055: real time    3.6060
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7504: real time    3.7784

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8386683E-02  (-0.9006714E-02)
 number of electron     896.0000229 magnetization 
 augmentation part      199.6171623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1950  2.0350  2.0350  1.7807  1.7807  1.4246  1.4246  0.9353  0.9353  0.6655
  0.6655  0.8719  0.8370  0.8370  0.7161  0.7161  0.4702  0.4702  0.5123  0.5123
  0.5997  0.4853  0.4853  0.4120  0.4120  0.3202  0.3202  0.3004  0.3004  0.3533
  0.3533  0.3710  0.4131  0.4131  0.4205  0.4205

  free energy =  -0.143716372893E+04  energy without entropy=  -0.143708544195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0640: real time    0.0851
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.3850: real time    3.3869
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5439: real time    3.5679

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3213806E-03  (-0.4399708E-03)
 number of electron     896.0000229 magnetization 
 augmentation part      199.6189409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.2099  2.0397  2.0397  1.7792  1.7792  1.4453  1.4453  0.9724  0.9724  0.9563
  0.6778  0.6778  0.8245  0.8245  0.7434  0.7434  0.5498  0.5498  0.4968  0.4968
  0.6106  0.2980  0.2980  0.4138  0.4138  0.4875  0.4875  0.3067  0.3067  0.3060
  0.3575  0.3575  0.4360  0.4360  0.4102  0.3906  0.3906

  free energy =  -0.143716405031E+04  energy without entropy=  -0.143708561363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3312(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0627: real time    0.0801
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2340: real time    2.2343
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3239: real time    2.3419

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2704152E-04  (-0.4390156E-04)
 number of electron     896.0000229 magnetization 
 augmentation part      199.6189409 magnetization 

  free energy =  -0.143716407736E+04  energy without entropy=  -0.143708564286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5619: real time    0.5622
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0520: real time    0.0522
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.51217-17006.37369-17137.95436  -148.94395  -227.35975  -150.49707
  Hartree  2396.43981  2685.59111  2638.52156  -136.57860  -199.21641  -167.15721
  E(xc)   -3989.42569 -3989.70032 -3989.78706    -2.10134    -2.82206    -0.64493
  Local    2669.73158  2023.46075  2201.67366   301.88202   432.96536   322.91148
  n-local -2679.50333 -2679.50333 -2679.50333     0.00000     0.00000     0.00000
  augment  1409.24719  1409.24719  1409.24719     0.00000     0.00000     0.00000
  Kinetic 10497.29572 10494.41256 10506.65056    -3.19353    -0.98545    -5.04206
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.35836   -38.49720   -26.78325    11.06459     2.58169    -0.42979
  in kB     -25.11710   -27.34680   -19.02570     7.85982     1.83393    -0.30531
  external pressure =      -23.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.16 kB
  Total+kin.    -5.239      -9.857      -0.374       7.512       1.430       2.890


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.16407736 eV

  energy  without entropy=    -1437.08564286  energy(sigma->0) =    -1437.13793252
 
 d Force =-0.1481239E-01[-0.154E+00, 0.125E+00]  d Energy =-0.1504839E-01 0.236E-03
 d Force = 0.2001277E+02[ 0.178E+02, 0.223E+02]  d Ewald  = 0.2001127E+02 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0905: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.164077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.765390 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5219: real time    0.6400
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4637.81       4586.48

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4759: real time   15.7876


--------------------------------------- Iteration   3313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0882
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7814: real time    3.7819
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9110: real time    3.9628

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5548974E-01  (-0.5594902E-02)
 number of electron     896.0000413 magnetization 
 augmentation part      199.6248217 magnetization 

  free energy =  -0.143710856058E+04  energy without entropy=  -0.143702798342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0691
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6273: real time    3.6278
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0619: real time    0.0622
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.7944

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8809369E-02  (-0.9383060E-02)
 number of electron     896.0000413 magnetization 
 augmentation part      199.6199044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2509  2.0208  2.0208  1.8072  1.8072  1.4664  1.4664  1.0467  0.9830  0.9830
  0.9125  0.9125  0.7191  0.7191  0.8137  0.8137  0.5891  0.5891  0.5914  0.5914
  0.4892  0.4892  0.3221  0.3221  0.4544  0.4544  0.4804  0.4804  0.2877  0.2877
  0.3127  0.3127  0.4055  0.4055  0.3754  0.3754  0.4078  0.4042  0.4042

  free energy =  -0.143711736995E+04  energy without entropy=  -0.143703661878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0751
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3598: real time    3.3602
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4966: real time    3.5313

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3522597E-03  (-0.4408343E-03)
 number of electron     896.0000413 magnetization 
 augmentation part      199.6210300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.2474  2.0917  1.9557  1.6705  1.6705  1.3944  0.9827  0.9827  0.9387  0.9387
  0.9595  0.7018  0.7018  0.8290  0.4158  0.4158  0.6006  0.6006  0.4425  0.4425
  0.5301  0.5301  0.5433  0.4379  0.4379  0.2717  0.4448  0.4172  0.4172  0.3767
  0.3767  0.3121  0.3295  0.3295  0.3611

  free energy =  -0.143711772221E+04  energy without entropy=  -0.143703710187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3313(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0764
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2006: real time    2.2008
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2798: real time    2.3087

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3178125E-04  (-0.4483386E-04)
 number of electron     896.0000413 magnetization 
 augmentation part      199.6210300 magnetization 

  free energy =  -0.143711775399E+04  energy without entropy=  -0.143703694754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5544: real time    0.5567
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17379.31454-17027.01279-17120.42168  -147.65880  -232.74248  -152.84797
  Hartree  2383.63540  2671.00243  2646.63020  -137.61801  -204.08977  -166.72298
  E(xc)   -3989.54324 -3989.84902 -3989.80180    -2.06656    -2.69955    -0.47239
  Local    2698.20758  2058.36709  2176.26506   301.70740   443.07780   324.02525
  n-local -2679.51213 -2679.51213 -2679.51213     0.00000     0.00000     0.00000
  augment  1409.28014  1409.28014  1409.28014     0.00000     0.00000     0.00000
  Kinetic 10497.31162 10494.93450 10506.43729    -3.55385    -1.65240    -5.05320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.56666   -38.42126   -26.75440    10.81018     1.89359    -1.07128
  in kB     -25.26507   -27.29286   -19.00521     7.67910     1.34513    -0.76099
  external pressure =      -23.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.19 kB
  Total+kin.    -5.439      -9.876      -0.253       7.232       0.957       2.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.11775399 eV

  energy  without entropy=    -1437.03694754  energy(sigma->0) =    -1437.09081851
 
 d Force =-0.4593139E-01[-0.184E+00, 0.916E-01]  d Energy =-0.4632337E-01 0.392E-03
 d Force = 0.1891059E+02[ 0.167E+02, 0.212E+02]  d Ewald  = 0.1890904E+02 0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.117754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.719067 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5231: real time    0.5996
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4638.80       4583.39

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3857: real time   15.7133


--------------------------------------- Iteration   3314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0675
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7441: real time    3.7447
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9043

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8325090E-01  (-0.6773788E-02)
 number of electron     896.0000466 magnetization 
 augmentation part      199.6257309 magnetization 

  free energy =  -0.143703447130E+04  energy without entropy=  -0.143695292702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.1039
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6272: real time    3.6277
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7754: real time    3.8288

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9259612E-02  (-0.9855212E-02)
 number of electron     896.0000466 magnetization 
 augmentation part      199.6249641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.2349  2.1054  1.8540  1.7719  1.7719  1.4504  1.0319  1.0319  0.9931  0.9931
  1.0332  0.5810  0.5810  0.7807  0.7807  0.5466  0.5466  0.6378  0.6378  0.6193
  0.5559  0.4715  0.4715  0.3710  0.3710  0.4677  0.4677  0.4405  0.4405  0.2728
  0.4124  0.4124  0.3128  0.3513  0.3513  0.3586  0.3338

  free energy =  -0.143704373092E+04  energy without entropy=  -0.143696219549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0708
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3038: real time    3.3042
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0624
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4449: real time    3.4743

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4088980E-03  (-0.5034335E-03)
 number of electron     896.0000466 magnetization 
 augmentation part      199.6245217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.2592  2.1030  1.8441  1.7632  1.7632  1.4430  1.1548  1.1548  1.0236  0.9578
  0.9578  0.6884  0.6884  0.7532  0.7532  0.6747  0.6747  0.6433  0.6433  0.5139
  0.5139  0.3384  0.3384  0.2277  0.4487  0.4487  0.4943  0.4943  0.3670  0.3670
  0.4417  0.4178  0.4178  0.3127  0.3127  0.3509  0.3509  0.3537

  free energy =  -0.143704413981E+04  energy without entropy=  -0.143696266218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3314(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0884
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1943: real time    2.1947
       DOS:  cpu time    0.0019: real time    0.1745
    --------------------------------------------
      LOOP:  cpu time    2.2685: real time    2.4810

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3493294E-04  (-0.5231210E-04)
 number of electron     896.0000466 magnetization 
 augmentation part      199.6245217 magnetization 

  free energy =  -0.143704417475E+04  energy without entropy=  -0.143696266294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17394.78890-17046.24738-17103.45420  -146.82697  -239.00090  -155.42242
  Hartree  2371.31934  2657.21625  2654.61953  -138.72497  -209.88051  -166.34312
  E(xc)   -3989.67000 -3990.02249 -3989.83415    -2.02599    -2.55917    -0.31040
  Local    2725.91686  2091.19893  2151.60204   301.97999   455.08320   325.38129
  n-local -2679.58340 -2679.58340 -2679.58340     0.00000     0.00000     0.00000
  augment  1409.29122  1409.29122  1409.29122     0.00000     0.00000     0.00000
  Kinetic 10497.37991 10495.47745 10506.28630    -3.85188    -2.41610    -5.03649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.76645   -38.30090   -26.70413    10.55018     1.22652    -1.73113
  in kB     -25.40699   -27.20736   -18.96950     7.49440     0.87127    -1.22972
  external pressure =      -23.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.20 kB
  Total+kin.    -5.641      -9.847      -0.120       6.953       0.523       2.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.04417475 eV

  energy  without entropy=    -1436.96266294  energy(sigma->0) =    -1437.01700415
 
 d Force =-0.7297764E-01[-0.209E+00, 0.631E-01]  d Energy =-0.7357924E-01 0.602E-03
 d Force = 0.1774353E+02[ 0.155E+02, 0.200E+02]  d Ewald  = 0.1774194E+02 0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.044175  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.645487 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5307: real time    0.7061
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4641.05       4574.67

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3063: real time   16.2652


--------------------------------------- Iteration   3315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1027
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7428: real time    3.7432
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8700: real time    3.9383

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1060287E+00  (-0.6375815E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6293522 magnetization 

  free energy =  -0.143693811108E+04  energy without entropy=  -0.143685662165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0603
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6019: real time    3.6024
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7348: real time    3.7606

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8926819E-02  (-0.9525467E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6282908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.2402  2.1191  1.9032  1.6424  1.6424  1.6642  1.1960  1.1960  0.8103  0.8103
  0.8839  0.8839  0.7149  0.7149  0.6684  0.6684  0.5660  0.5660  0.6045  0.3553
  0.3553  0.4105  0.4105  0.4909  0.4909  0.2387  0.4319  0.4319  0.3019  0.3019
  0.4243  0.3592  0.3592  0.3721  0.3492

  free energy =  -0.143694703790E+04  energy without entropy=  -0.143686558930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0614
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.4097: real time    3.4100
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.5680

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4114611E-03  (-0.5239348E-03)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6292895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2115  2.0548  2.0548  1.6752  1.6752  1.5772  1.2295  1.2295  0.9881  0.9881
  0.8166  0.8166  0.5706  0.5706  0.7052  0.7052  0.6854  0.6854  0.4131  0.4131
  0.3484  0.3484  0.5439  0.5439  0.4812  0.4812  0.4209  0.4209  0.2792  0.2792
  0.4074  0.4074  0.3283  0.3283  0.3216  0.3399

  free energy =  -0.143694744936E+04  energy without entropy=  -0.143686604926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3315(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.1049
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3090: real time    2.3093
       DOS:  cpu time    0.0018: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    2.3855: real time    2.4443

 eigenvalue-minimisations  :   960
 total energy-change (2. order) : 0.8261166E-05  (-0.6269872E-04)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6292895 magnetization 

  free energy =  -0.143694744110E+04  energy without entropy=  -0.143686607194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5540: real time    0.5541
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0640: real time    0.0652
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17409.82408-17063.89411-17087.29902  -146.54762  -246.06269  -158.14668
  Hartree  2360.03037  2644.33423  2662.27320  -140.01677  -216.52710  -165.98066
  E(xc)   -3989.79186 -3990.20222 -3989.86932    -1.97980    -2.40766    -0.15359
  Local    2752.20691  2121.73746  2128.21882   302.92566   468.78493   326.94708
  n-local -2679.71853 -2679.71853 -2679.71853     0.00000     0.00000     0.00000
  augment  1409.31394  1409.31394  1409.31394     0.00000     0.00000     0.00000
  Kinetic 10497.51351 10496.07147 10506.22191    -4.10787    -3.22798    -5.02933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.90121   -37.98924   -26.49048    10.27359     0.55949    -2.36317
  in kB     -25.50272   -26.98597   -18.81773     7.29793     0.39744    -1.67870
  external pressure =      -23.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.12 kB
  Total+kin.    -5.804      -9.666       0.121       6.668       0.114       2.110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.94744110 eV

  energy  without entropy=    -1436.86607194  energy(sigma->0) =    -1436.92031805
 
 d Force =-0.9628194E-01[-0.231E+00, 0.386E-01]  d Energy =-0.9673364E-01 0.452E-03
 d Force = 0.1652812E+02[ 0.143E+02, 0.187E+02]  d Ewald  = 0.1652654E+02 0.158E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0960: real time    1.0170


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.947441  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.548754 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5671: real time    3.5512
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4640.34       4570.31

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5239: real time   19.7188


--------------------------------------- Iteration   3316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0805
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7766: real time    3.7770
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9026: real time    3.9494

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1225431E+00  (-0.4290739E-02)
 number of electron     896.0000013 magnetization 
 augmentation part      199.6361093 magnetization 

  free energy =  -0.143682490623E+04  energy without entropy=  -0.143674450677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.1148
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6394: real time    3.6398
       DOS:  cpu time    0.0020: real time    1.5735
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    5.4199

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6906191E-02  (-0.7525229E-02)
 number of electron     896.0000013 magnetization 
 augmentation part      199.6356936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2592  2.0894  2.0894  1.7065  1.7065  1.5820  1.2996  1.2996  1.0841  1.0841
  0.7928  0.7928  0.8342  0.8342  0.7056  0.7056  0.5739  0.5739  0.5873  0.5873
  0.4409  0.4409  0.4819  0.4819  0.3574  0.3574  0.2565  0.4363  0.4363  0.3034
  0.3034  0.4383  0.3550  0.3550  0.3249  0.3920  0.3920  0.3737

  free energy =  -0.143683181242E+04  energy without entropy=  -0.143675122969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.7579
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3799: real time    3.3804
       DOS:  cpu time    0.0019: real time    0.0056
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5168: real time    4.2364

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2699142E-03  (-0.3944037E-03)
 number of electron     896.0000013 magnetization 
 augmentation part      199.6358753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.2486  2.1120  2.1120  1.7293  1.7293  1.5912  1.3299  1.3299  1.0984  1.0984
  0.7954  0.7954  0.8675  0.8675  0.6151  0.6151  0.6912  0.6912  0.6110  0.6110
  0.5568  0.5568  0.3706  0.3706  0.4639  0.4639  0.3720  0.3720  0.3988  0.3988
  0.2574  0.4218  0.3128  0.3128  0.3582  0.3582  0.3660  0.3602  0.3602

  free energy =  -0.143683208233E+04  energy without entropy=  -0.143675161343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3316(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0322: real time    0.0776
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1328: real time    2.1332
       DOS:  cpu time    0.0021: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    2.1922: real time    2.2427

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1353091E-04  (-0.4115207E-04)
 number of electron     896.0000013 magnetization 
 augmentation part      199.6358753 magnetization 

  free energy =  -0.143683209587E+04  energy without entropy=  -0.143675152476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5648: real time    0.5652
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0412: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17424.30354-17079.81023-17072.17934  -146.90045  -253.86005  -160.94224
  Hartree  2349.76236  2632.19954  2669.28945  -141.33908  -223.75722  -165.69605
  E(xc)   -3989.90262 -3990.37906 -3989.89380    -1.92795    -2.24843    -0.00501
  Local    2776.94153  2149.94817  2106.57349   304.43995   483.83621   328.76614
  n-local -2679.88544 -2679.88544 -2679.88544     0.00000     0.00000     0.00000
  augment  1409.36735  1409.36735  1409.36735     0.00000     0.00000     0.00000
  Kinetic 10497.73086 10496.71376 10506.20537    -4.32958    -4.02767    -5.03691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.92098   -37.47738   -26.15439     9.94290    -0.05716    -2.91407
  in kB     -25.51676   -26.62236   -18.57899     7.06302    -0.04060    -2.07004
  external pressure =      -23.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.93 kB
  Total+kin.    -5.889      -9.326       0.440       6.348      -0.234       1.864


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83209587 eV

  energy  without entropy=    -1436.75152476  energy(sigma->0) =    -1436.80523883
 
 d Force =-0.1149899E+00[-0.248E+00, 0.178E-01]  d Energy =-0.1153452E+00 0.355E-03
 d Force = 0.1527766E+02[ 0.131E+02, 0.175E+02]  d Ewald  = 0.1527610E+02 0.157E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0976: real time    1.1210


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.832096  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.433408 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5755: real time    3.0280
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4644.42       4571.16

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3795: real time   23.4378


--------------------------------------- Iteration   3317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0730
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7325: real time    3.7328
       DOS:  cpu time    0.0020: real time    0.0063
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.8996

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1364552E+00  (-0.3862088E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6456043 magnetization 

  free energy =  -0.143669562714E+04  energy without entropy=  -0.143661719153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.1028
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6737: real time    3.6740
       DOS:  cpu time    0.0018: real time    0.0061
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8017: real time    3.8764

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6953746E-02  (-0.7573656E-02)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6429870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.1375  2.1375  1.8391  1.8391  1.5944  1.5944  1.2883  1.2883  1.1376  0.9404
  0.9404  0.7968  0.7968  0.7077  0.5107  0.5107  0.6186  0.6186  0.5400  0.5400
  0.2244  0.3486  0.3486  0.3025  0.3025  0.4661  0.4661  0.4927  0.4927  0.2807
  0.3851  0.3851  0.3338  0.3803  0.3803  0.4553

  free energy =  -0.143670258089E+04  energy without entropy=  -0.143662396462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0897
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.2903: real time    3.2911
       DOS:  cpu time    0.0018: real time    0.0036
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4158: real time    3.4762

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2540501E-03  (-0.3847278E-03)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6419948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1256  2.1256  1.9549  1.7706  1.7706  1.4136  1.3167  1.3167  1.1389  0.9805
  0.9805  0.8315  0.8315  0.7153  0.6310  0.6310  0.5162  0.5162  0.6249  0.5656
  0.3261  0.3261  0.2415  0.3024  0.3024  0.4619  0.4619  0.4951  0.4951  0.4422
  0.4422  0.2902  0.3996  0.3996  0.3340  0.3678  0.3678

  free energy =  -0.143670283494E+04  energy without entropy=  -0.143662439611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3317(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0736
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1635: real time    2.1642
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.2369: real time    2.2670

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1858403E-04  (-0.4079983E-04)
 number of electron     895.9999799 magnetization 
 augmentation part      199.6419948 magnetization 

  free energy =  -0.143670285352E+04  energy without entropy=  -0.143662427850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.6036: real time    0.6042
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17438.11013-17093.89792-17058.28968  -147.94294  -262.32847  -163.72709
  Hartree  2340.18120  2621.14356  2675.85185  -142.89984  -231.80023  -165.49754
  E(xc)   -3990.00879 -3990.56703 -3989.91922    -1.86664    -2.08567     0.13282
  Local    2800.29611  2175.31572  2086.59343   306.89935   500.38223   330.75744
  n-local -2680.02120 -2680.02120 -2680.02120     0.00000     0.00000     0.00000
  augment  1409.41957  1409.41957  1409.41957     0.00000     0.00000     0.00000
  Kinetic 10497.95329 10497.38089 10506.16749    -4.56030    -4.78524    -5.09331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.92142   -36.85789   -25.82925     9.62963    -0.61737    -3.42769
  in kB     -25.51708   -26.18230   -18.34802     6.84048    -0.43855    -2.43488
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.71 kB
  Total+kin.    -5.964      -8.891       0.740       6.044      -0.520       1.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70285352 eV

  energy  without entropy=    -1436.62427850  energy(sigma->0) =    -1436.67666185
 
 d Force =-0.1289912E+00[-0.261E+00, 0.277E-02]  d Energy =-0.1292423E+00 0.251E-03
 d Force = 0.1400621E+02[ 0.118E+02, 0.162E+02]  d Ewald  = 0.1400470E+02 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1322


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.702854  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.304166 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5274: real time    0.6948
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4647.52       4564.97

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3063: real time   15.8372


--------------------------------------- Iteration   3318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0859
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7396: real time    3.7405
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    3.9174

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1459205E+00  (-0.4188667E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6479996 magnetization 

  free energy =  -0.143655691448E+04  energy without entropy=  -0.143648176295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1178
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6720: real time    3.6728
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8479: real time    3.8850

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6851008E-02  (-0.7470568E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6470885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.1223  2.1223  2.0477  1.8387  1.8387  1.4957  1.3223  1.3223  1.1056  1.1056
  1.0362  0.9485  0.9485  0.6664  0.6664  0.6230  0.6230  0.6654  0.6473  0.6473
  0.5069  0.5069  0.3321  0.3321  0.4934  0.4934  0.4704  0.4704  0.3247  0.3247
  0.2547  0.3906  0.3906  0.3279  0.3279  0.3271  0.3702  0.3702  0.3923

  free energy =  -0.143656376548E+04  energy without entropy=  -0.143648867555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0858
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4032: real time    3.4036
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.5314: real time    3.5844

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2366192E-03  (-0.4055237E-03)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6477517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.1181  2.1181  1.8741  1.8741  1.3263  1.3263  1.2911  1.2911  1.0828  1.0828
  0.8144  0.8144  0.7193  0.7193  0.8264  0.6946  0.6046  0.6046  0.4649  0.4649
  0.5771  0.3477  0.3477  0.3427  0.3427  0.3820  0.3820  0.2633  0.2796  0.3100
  0.4181  0.4181  0.3893  0.3893  0.4056

  free energy =  -0.143656400210E+04  energy without entropy=  -0.143648891762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3318(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0601: real time    0.1113
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3191: real time    2.3193
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4064: real time    2.4592

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1387975E-04  (-0.6343032E-04)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6477517 magnetization 

  free energy =  -0.143656398822E+04  energy without entropy=  -0.143648884867E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5671: real time    0.5673
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17451.12731-17106.10306-17045.79122  -149.70805  -271.40489  -166.42030
  Hartree  2331.49656  2610.98161  2681.88100  -144.80933  -240.38133  -165.38814
  E(xc)   -3990.11312 -3990.76223 -3989.94588    -1.79540    -1.92678     0.25706
  Local    2821.89522  2197.92359  2068.46856   310.42661   518.06469   332.88351
  n-local -2680.08126 -2680.08126 -2680.08126     0.00000     0.00000     0.00000
  augment  1409.45187  1409.45187  1409.45187     0.00000     0.00000     0.00000
  Kinetic 10498.15841 10498.02168 10506.07799    -4.80916    -5.43904    -5.17877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.95110   -36.19929   -25.57041     9.30466    -1.08735    -3.84664
  in kB     -25.53816   -25.71446   -18.16415     6.60965    -0.77241    -2.73249
  external pressure =      -23.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.50 kB
  Total+kin.    -6.061      -8.411       0.979       5.735      -0.722       1.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.56398822 eV

  energy  without entropy=    -1436.48884867  energy(sigma->0) =    -1436.53894171
 
 d Force =-0.1387575E+00[-0.269E+00,-0.838E-02]  d Energy =-0.1388653E+00 0.108E-03
 d Force = 0.1272496E+02[ 0.106E+02, 0.149E+02]  d Ewald  = 0.1272357E+02 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.563988  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.165301 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5256: real time    0.5992
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4649.06       4562.72

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6090: real time   16.0280


--------------------------------------- Iteration   3319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1016
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7694: real time    3.7698
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.8952: real time    3.9626

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1527895E+00  (-0.4429844E-02)
 number of electron     895.9999596 magnetization 
 augmentation part      199.6541622 magnetization 

  free energy =  -0.143641121261E+04  energy without entropy=  -0.143634101545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6802: real time    3.6808
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8156: real time    3.8436

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7876881E-02  (-0.8490632E-02)
 number of electron     895.9999596 magnetization 
 augmentation part      199.6527182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1382  2.1382  1.8643  1.8643  1.4602  1.4602  1.4387  1.1736  1.1736  1.1278
  0.8574  0.8574  0.8875  0.7121  0.7121  0.6757  0.6757  0.4872  0.4872  0.5949
  0.5949  0.3501  0.3501  0.3267  0.3267  0.2680  0.2680  0.3893  0.3893  0.4304
  0.4304  0.3566  0.3861  0.3861  0.4500  0.4291  0.4291

  free energy =  -0.143641908949E+04  energy without entropy=  -0.143634890680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0700
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4003: real time    3.4005
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5348: real time    3.5670

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2909348E-03  (-0.4677283E-03)
 number of electron     895.9999596 magnetization 
 augmentation part      199.6517607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1512  2.1512  1.8782  1.8782  1.4581  1.4581  1.4401  1.2336  1.2336  1.0476
  0.7865  0.7865  0.8977  0.8520  0.8520  0.6496  0.6496  0.6221  0.6221  0.5205
  0.5205  0.4580  0.4580  0.3509  0.3509  0.2649  0.2649  0.3217  0.3217  0.3956
  0.3956  0.4489  0.4489  0.3724  0.3724  0.4131  0.4131  0.4180

  free energy =  -0.143641938043E+04  energy without entropy=  -0.143634923557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3319(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0735
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2396: real time    2.2398
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3116: real time    2.3408

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2336602E-04  (-0.5239010E-04)
 number of electron     895.9999596 magnetization 
 augmentation part      199.6517607 magnetization 

  free energy =  -0.143641940379E+04  energy without entropy=  -0.143634918468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1981: real time    0.1980
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17463.24070-17116.41747-17034.80627  -152.20445  -281.02529  -168.94474
  Hartree  2323.83006  2601.59310  2686.79107  -146.72655  -249.45960  -165.20811
  E(xc)   -3990.21489 -3990.97198 -3989.96902    -1.71862    -1.77262     0.36196
  Local    2841.41270  2217.81407  2052.80776   314.64800   536.76305   334.94835
  n-local -2680.09194 -2680.09194 -2680.09194     0.00000     0.00000     0.00000
  augment  1409.43956  1409.43956  1409.43956     0.00000     0.00000     0.00000
  Kinetic 10498.33324 10498.65001 10505.91242    -5.05765    -5.94810    -5.30018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.16344   -35.61613   -25.54789     8.94074    -1.44257    -4.14272
  in kB     -25.68900   -25.30021   -18.14816     6.35112    -1.02474    -2.94282
  external pressure =      -23.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.41 kB
  Total+kin.    -6.288      -7.968       1.038       5.401      -0.824       1.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.41940379 eV

  energy  without entropy=    -1436.34918468  energy(sigma->0) =    -1436.39599742
 
 d Force =-0.1444096E+00[-0.274E+00,-0.149E-01]  d Energy =-0.1445844E+00 0.175E-03
 d Force = 0.1144404E+02[ 0.932E+01, 0.136E+02]  d Ewald  = 0.1144276E+02 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.419404  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.020716 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5356: real time    0.7339
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36839.11 KBytes
  max/ min on nodes  :       4648.92       4562.02

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5140: real time   15.9560


--------------------------------------- Iteration   3320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0709
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7070: real time    3.7073
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0031: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8395: real time    3.8698

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1544991E+00  (-0.4128431E-02)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6562579 magnetization 

  free energy =  -0.143626488138E+04  energy without entropy=  -0.143620135011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6729: real time    3.6735
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8389

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7889036E-02  (-0.8591571E-02)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6559734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.0837  2.0837  1.7254  1.7254  1.3891  1.3891  1.3666  1.3666  1.2959  1.0502
  0.8256  0.8256  0.7602  0.6720  0.6720  0.4471  0.4471  0.6068  0.5814  0.5814
  0.4037  0.4037  0.4344  0.4344  0.2387  0.3261  0.3261  0.2872  0.3871  0.3871
  0.4353  0.4353  0.4136  0.3895  0.3506

  free energy =  -0.143627277041E+04  energy without entropy=  -0.143620942087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0657
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4448: real time    3.4451
       DOS:  cpu time    0.0019: real time    0.0061
    CHARGE:  cpu time    0.0585: real time    0.0599
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5821: real time    3.6095

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3157695E-03  (-0.4797605E-03)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6564398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1013  2.1013  1.7549  1.5673  1.5673  1.3029  1.3029  1.2767  1.2767  1.1845
  0.8909  0.8909  0.7577  0.6939  0.6939  0.6860  0.4703  0.4703  0.5539  0.5539
  0.3968  0.3968  0.4392  0.4392  0.5114  0.2409  0.2873  0.2873  0.2871  0.4319
  0.4319  0.3920  0.3920  0.3589  0.3589  0.3501

  free energy =  -0.143627308618E+04  energy without entropy=  -0.143620934792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3320(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0706
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.2209: real time    2.2211
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2926: real time    2.3203

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1199384E-04  (-0.5337642E-04)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6564398 magnetization 

  free energy =  -0.143627309817E+04  energy without entropy=  -0.143620945098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17474.33757-17124.87710-17025.41971  -155.41622  -291.12260  -171.23026
  Hartree  2317.21832  2593.41134  2691.32090  -149.01753  -259.09814  -165.14296
  E(xc)   -3990.29879 -3991.17260 -3989.97365    -1.63555    -1.63210     0.44707
  Local    2858.90832  2234.72084  2039.12105   319.93836   556.45488   337.00820
  n-local -2679.97520 -2679.97520 -2679.97520     0.00000     0.00000     0.00000
  augment  1409.44614  1409.44614  1409.44614     0.00000     0.00000     0.00000
  Kinetic 10498.47110 10499.22311 10505.67349    -5.32632    -6.28879    -5.45240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.19917   -34.85497   -25.43845     8.54274    -1.68674    -4.37035
  in kB     -25.71437   -24.75951   -18.07041     6.06840    -1.19819    -3.10451
  external pressure =      -22.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.21 kB
  Total+kin.    -6.390      -7.383       1.145       5.047      -0.834       1.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27309817 eV

  energy  without entropy=    -1436.20945098  energy(sigma->0) =    -1436.25188244
 
 d Force =-0.1458997E+00[-0.274E+00,-0.179E-01]  d Energy =-0.1463056E+00 0.406E-03
 d Force = 0.1017078E+02[ 0.806E+01, 0.123E+02]  d Ewald  = 0.1016968E+02 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.2037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.273098  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.874411 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5315: real time    0.7361
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36845.72 KBytes
  max/ min on nodes  :       4648.92       4562.58

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4751: real time   15.9842


--------------------------------------- Iteration   3321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1065
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6923: real time    3.6927
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8210: real time    3.8896

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1514541E+00  (-0.3318682E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6618375 magnetization 

  free energy =  -0.143612163203E+04  energy without entropy=  -0.143606586624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6525: real time    3.6528
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7912: real time    3.8221

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7021325E-02  (-0.7641570E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6597931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1308  2.1308  1.8614  1.6771  1.6771  1.4004  1.4004  1.1675  1.1675  1.1672
  0.8948  0.8948  0.8197  0.8197  0.6328  0.6328  0.6439  0.6439  0.4525  0.4525
  0.4235  0.4235  0.2178  0.2989  0.2989  0.2545  0.4267  0.4267  0.4826  0.4826
  0.4277  0.4277  0.3801  0.3801  0.3569  0.4217  0.3970  0.3970

  free energy =  -0.143612865336E+04  energy without entropy=  -0.143607278188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0724
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3801: real time    3.3805
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0600
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5189: real time    3.5483

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2778806E-03  (-0.4081053E-03)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6612529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1499  2.1499  1.8597  1.6679  1.6679  1.4852  1.4852  1.1895  1.1895  1.1673
  0.8839  0.8839  0.7193  0.7193  0.7726  0.7726  0.7201  0.7201  0.4336  0.4336
  0.2189  0.4014  0.4014  0.2816  0.2816  0.4393  0.4393  0.4977  0.4977  0.2871
  0.3844  0.3844  0.4445  0.4445  0.3576  0.3800  0.3800  0.4007  0.4007

  free energy =  -0.143612893124E+04  energy without entropy=  -0.143607315112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3321(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0730
    SETDIJ:  cpu time    0.0253: real time    0.0262
     EDDAV:  cpu time    2.1925: real time    2.1927
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2663: real time    2.2942

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1847903E-04  (-0.4141966E-04)
 number of electron     895.9999607 magnetization 
 augmentation part      199.6612529 magnetization 

  free energy =  -0.143612894972E+04  energy without entropy=  -0.143607301135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17484.31258-17131.55558-17017.67470  -159.30287  -301.62758  -173.21844
  Hartree  2311.71835  2586.11535  2694.84060  -151.48187  -269.12929  -165.17652
  E(xc)   -3990.36473 -3991.36549 -3989.95718    -1.54877    -1.50669     0.51284
  Local    2874.10673  2248.96184  2028.01433   326.01737   576.89837   339.06898
  n-local -2679.72547 -2679.72547 -2679.72547     0.00000     0.00000     0.00000
  augment  1409.47917  1409.47917  1409.47917     0.00000     0.00000     0.00000
  Kinetic 10498.55956 10499.71922 10505.34354    -5.58527    -6.45335    -5.63145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.17045   -34.00243   -25.31118     8.09859    -1.81854    -4.44460
  in kB     -25.69398   -24.15390   -17.98000     5.75290    -1.29181    -3.15725
  external pressure =      -22.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.97 kB
  Total+kin.    -6.445      -6.718       1.252       4.663      -0.753       0.969


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.12894972 eV

  energy  without entropy=    -1436.07301135  energy(sigma->0) =    -1436.11030360
 
 d Force =-0.1435431E+00[-0.271E+00,-0.161E-01]  d Energy =-0.1441485E+00 0.605E-03
 d Force = 0.8909111E+01[ 0.682E+01, 0.110E+02]  d Ewald  = 0.8908184E+01 0.927E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.128950  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.730262 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5299: real time    0.6686
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4645.12       4561.17

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3531: real time   15.7888


--------------------------------------- Iteration   3322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.1014
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6994: real time    3.6997
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8933

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1454927E+00  (-0.3306021E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6667150 magnetization 

  free energy =  -0.143598343851E+04  energy without entropy=  -0.143593574180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0984
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.6706: real time    3.6708
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8641

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7044309E-02  (-0.7626853E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6656724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1816  2.1816  2.0041  1.5968  1.5968  1.2759  1.2759  1.1290  1.1290  0.8370
  0.8370  0.9451  0.9254  0.9254  0.6171  0.6171  0.4691  0.4691  0.5041  0.5041
  0.3794  0.3794  0.2560  0.2560  0.3120  0.3120  0.4991  0.4991  0.4117  0.4117
  0.4360  0.4360  0.4471  0.3721  0.3721  0.3624

  free energy =  -0.143599048281E+04  energy without entropy=  -0.143594275284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3375: real time    3.3378
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4679: real time    3.5019

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2625532E-03  (-0.3926245E-03)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6653050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.2104  2.2104  2.0192  1.5997  1.5997  1.2575  1.2575  1.1258  1.1258  0.9787
  0.7876  0.7876  0.8990  0.8990  0.7869  0.7869  0.4858  0.4858  0.5972  0.5972
  0.3714  0.3714  0.2575  0.2575  0.3127  0.3127  0.4473  0.4473  0.4130  0.4130
  0.4856  0.4246  0.4246  0.3629  0.3629  0.3997  0.3997

  free energy =  -0.143599074537E+04  energy without entropy=  -0.143594319724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3322(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0792
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1457: real time    2.1459
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2210: real time    2.2536

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1892813E-04  (-0.3968744E-04)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6653050 magnetization 

  free energy =  -0.143599076430E+04  energy without entropy=  -0.143594323022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0623: real time    0.0624
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17493.06461-17136.56411-17011.57871  -163.79804  -312.46665  -174.86365
  Hartree  2307.52104  2579.94306  2697.62965  -154.13302  -279.47263  -165.48571
  E(xc)   -3990.40440 -3991.53683 -3989.90872    -1.45900    -1.39684     0.55734
  Local    2886.75481  2260.48645  2019.26883   332.82983   597.94047   341.22922
  n-local -2679.35747 -2679.35747 -2679.35747     0.00000     0.00000     0.00000
  augment  1409.55176  1409.55176  1409.55176     0.00000     0.00000     0.00000
  Kinetic 10498.61522 10500.10161 10504.93298    -5.81895    -6.44871    -5.81911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.01513   -33.00702   -25.09316     7.62083    -1.84437    -4.38191
  in kB     -25.58364   -23.44681   -17.82513     5.41352    -1.31016    -3.11273
  external pressure =      -22.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.65 kB
  Total+kin.    -6.409      -5.940       1.413       4.259      -0.592       0.937


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.99076430 eV

  energy  without entropy=    -1435.94323022  energy(sigma->0) =    -1435.97491960
 
 d Force =-0.1377629E+00[-0.264E+00,-0.113E-01]  d Energy =-0.1381854E+00 0.422E-03
 d Force = 0.7665322E+01[ 0.559E+01, 0.974E+01]  d Ewald  = 0.7664580E+01 0.742E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.990764  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.592077 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5477: real time    0.7026
    FEWALD:  cpu time    0.0088: real time    0.0103

 real space projection operators:
  total allocation   :      36839.39 KBytes
  max/ min on nodes  :       4647.66       4558.50

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2962: real time   15.7736


--------------------------------------- Iteration   3323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.1179
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6938: real time    3.6941
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8243: real time    3.9016

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1352854E+00  (-0.3305644E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6716488 magnetization 

  free energy =  -0.143585545997E+04  energy without entropy=  -0.143581636874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0746
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6713: real time    3.6716
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8145: real time    3.8418

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6863765E-02  (-0.7484581E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6704642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.1829  2.1829  2.0359  1.6473  1.6473  1.2960  1.2960  0.8837  0.8837  1.0395
  1.0395  1.0988  1.0988  1.0134  1.0134  0.7923  0.5932  0.5932  0.5369  0.5369
  0.4185  0.4185  0.2416  0.3024  0.3024  0.3582  0.3582  0.3060  0.4111  0.4111
  0.3507  0.3507  0.4933  0.4737  0.4737  0.4438  0.4438  0.3983  0.3983

  free energy =  -0.143586232373E+04  energy without entropy=  -0.143582313707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0864
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.2845: real time    3.2848
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4301: real time    3.4657

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2506965E-03  (-0.3958993E-03)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6703644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1893  2.0608  2.0608  1.5698  1.5698  1.2314  1.2314  1.2013  1.0517  1.0517
  0.9723  0.9723  0.8027  0.8027  0.5945  0.5945  0.4243  0.4243  0.5424  0.5424
  0.5070  0.5070  0.5237  0.2437  0.3548  0.3548  0.3684  0.3684  0.3121  0.3121
  0.3168  0.4443  0.3965  0.3965  0.3719

  free energy =  -0.143586257443E+04  energy without entropy=  -0.143582327967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3323(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0726
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1890: real time    2.1892
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2508: real time    2.2894

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1302922E-04  (-0.5252908E-04)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6703644 magnetization 

  free energy =  -0.143586258746E+04  energy without entropy=  -0.143582333064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17500.49616-17140.04481-17007.10708  -168.81333  -323.56260  -176.13731
  Hartree  2304.39864  2574.39972  2699.71006  -157.10288  -290.18301  -165.67221
  E(xc)   -3990.42758 -3991.70050 -3989.84328    -1.37198    -1.30455     0.57018
  Local    2896.92654  2269.84055  2012.69565   340.39354   619.60712   342.98054
  n-local -2678.86405 -2678.86405 -2678.86405     0.00000     0.00000     0.00000
  augment  1409.62555  1409.62555  1409.62555     0.00000     0.00000     0.00000
  Kinetic 10498.60749 10500.35900 10504.44322    -5.98236    -6.29510    -5.98164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.86105   -32.01601   -24.97141     7.12298    -1.73814    -4.24044
  in kB     -25.47419   -22.74284   -17.73865     5.05987    -1.23470    -3.01223
  external pressure =      -21.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.34 kB
  Total+kin.    -6.373      -5.155       1.498       3.844      -0.334       0.924


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86258746 eV

  energy  without entropy=    -1435.82333064  energy(sigma->0) =    -1435.84950185
 
 d Force =-0.1280237E+00[-0.253E+00,-0.278E-02]  d Energy =-0.1281768E+00 0.153E-03
 d Force = 0.6441173E+01[ 0.438E+01, 0.851E+01]  d Ewald  = 0.6440622E+01 0.551E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.862587  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.463900 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5497: real time    0.6699
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36842.48 KBytes
  max/ min on nodes  :       4650.61       4557.66

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3008: real time   15.7360


--------------------------------------- Iteration   3324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7353: real time    3.7357
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8646: real time    3.8952

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1222262E+00  (-0.3437370E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6732168 magnetization 

  free energy =  -0.143574034821E+04  energy without entropy=  -0.143570840739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0844
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6626: real time    3.6630
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8097: real time    3.8414

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7170828E-02  (-0.7850081E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6687919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.1498  2.0222  2.0222  1.6115  1.5128  1.5128  1.2331  1.2331  1.2721  1.1377
  0.9593  0.9593  0.8047  0.8047  0.7058  0.7058  0.5651  0.5651  0.4992  0.4992
  0.4269  0.4269  0.2308  0.5316  0.4938  0.3143  0.3143  0.3732  0.3732  0.4294
  0.4294  0.3271  0.3452  0.3452  0.3885  0.3885  0.3640

  free energy =  -0.143574751904E+04  energy without entropy=  -0.143571540032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0634: real time    0.1014
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3604: real time    3.3607
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5190: real time    3.5591

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3055266E-03  (-0.4211941E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6708531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1518  1.9454  1.9454  1.9063  1.5149  1.5149  1.4314  1.3449  1.3449  1.0996
  0.9070  0.9070  0.7858  0.7858  0.7920  0.7920  0.5309  0.5309  0.5598  0.5598
  0.4024  0.4024  0.5318  0.4911  0.4911  0.2395  0.3079  0.3079  0.3718  0.3718
  0.4367  0.4082  0.4082  0.3496  0.3496  0.3417  0.3417  0.3857

  free energy =  -0.143574782457E+04  energy without entropy=  -0.143571573880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3324(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0797
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1927: real time    2.1929
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2560: real time    2.2995

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2651037E-04  (-0.4771142E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6708531 magnetization 

  free energy =  -0.143574785108E+04  energy without entropy=  -0.143571572554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17506.51687-17142.16427-17004.20491  -174.23736  -334.83705  -177.02789
  Hartree  2302.49920  2569.78115  2700.73371  -160.01093  -301.29297  -165.87107
  E(xc)   -3990.44618 -3991.87129 -3989.76840    -1.28150    -1.22861     0.55495
  Local    2904.29425  2276.78236  2008.54648   348.23634   641.86779   344.45875
  n-local -2678.23349 -2678.23349 -2678.23349     0.00000     0.00000     0.00000
  augment  1409.65909  1409.65909  1409.65909     0.00000     0.00000     0.00000
  Kinetic 10498.54531 10500.48532 10503.87170    -6.06808    -6.01289    -6.14616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.83017   -31.19260   -25.02729     6.63847    -1.50373    -4.03143
  in kB     -25.45225   -22.15792   -17.77834     4.71569    -1.06819    -2.86376
  external pressure =      -21.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.15 kB
  Total+kin.    -6.423      -4.482       1.452       3.445       0.012       0.927


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74785108 eV

  energy  without entropy=    -1435.71572554  energy(sigma->0) =    -1435.73714257
 
 d Force =-0.1144312E+00[-0.239E+00, 0.970E-02]  d Energy =-0.1147364E+00 0.305E-03
 d Force = 0.5238310E+01[ 0.318E+01, 0.729E+01]  d Ewald  = 0.5237935E+01 0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1321


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.747851  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.349164 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5450: real time    0.6474
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4651.03       4556.11

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4381: real time   15.8441


--------------------------------------- Iteration   3325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.1163
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6927: real time    3.6930
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8234: real time    3.8995

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1054975E+00  (-0.3125611E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6711648 magnetization 

  free energy =  -0.143564232703E+04  energy without entropy=  -0.143561591602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0951
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6846: real time    3.6849
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8761

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7151712E-02  (-0.7836206E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6704224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8140
  2.2652  2.0640  2.0640  1.7450  1.7450  1.4801  1.4801  1.1707  1.1707  1.0346
  0.9156  0.9156  0.7664  0.7664  0.5411  0.5411  0.6257  0.5524  0.5524  0.2998
  0.2998  0.4298  0.4298  0.3644  0.3644  0.4006  0.4006  0.4338  0.4338  0.4431
  0.4431  0.3072  0.3361  0.3361  0.3732

  free energy =  -0.143564947874E+04  energy without entropy=  -0.143562314764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0696
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3534: real time    3.3537
       DOS:  cpu time    0.0019: real time    0.0078
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.4914: real time    3.5224

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3053923E-03  (-0.4261717E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6709275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.3091  2.0801  2.0801  1.6877  1.6877  1.5459  1.5459  1.1768  1.1768  1.0820
  0.9344  0.9344  0.7059  0.7059  0.7085  0.5413  0.5413  0.5513  0.5513  0.4294
  0.4294  0.4822  0.4822  0.3490  0.3490  0.3146  0.3146  0.4345  0.4345  0.4059
  0.4059  0.3269  0.3269  0.3281  0.3769  0.4085

  free energy =  -0.143564978413E+04  energy without entropy=  -0.143562348603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3325(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0715
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1941: real time    2.1944
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2555: real time    2.2925

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.6322211E-05  (-0.4635159E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6709275 magnetization 

  free energy =  -0.143564979045E+04  energy without entropy=  -0.143562350981E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5535: real time    0.5537
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17511.03789-17143.10931-17002.79500  -179.93962  -346.21086  -177.54096
  Hartree  2302.04931  2565.63748  2700.92343  -162.97146  -312.49861  -166.09167
  E(xc)   -3990.45313 -3992.02938 -3989.67494    -1.19345    -1.16613     0.50912
  Local    2908.63104  2282.14424  2006.64189   356.30218   664.34571   345.64681
  n-local -2677.49907 -2677.49907 -2677.49907     0.00000     0.00000     0.00000
  augment  1409.69699  1409.69699  1409.69699     0.00000     0.00000     0.00000
  Kinetic 10498.46392 10500.46207 10503.25573    -6.05646    -5.63255    -6.27640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.78031   -30.32847   -25.08245     6.14118    -1.16243    -3.75310
  in kB     -25.41684   -21.54407   -17.81753     4.36244    -0.82574    -2.66605
  external pressure =      -21.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.94 kB
  Total+kin.    -6.459      -3.777       1.404       3.042       0.430       0.950


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64979045 eV

  energy  without entropy=    -1435.62350981  energy(sigma->0) =    -1435.64103024
 
 d Force =-0.9754964E-01[-0.221E+00, 0.256E-01]  d Energy =-0.9806062E-01 0.511E-03
 d Force = 0.4057178E+01[ 0.201E+01, 0.610E+01]  d Ewald  = 0.4056923E+01 0.256E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1143


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.649790  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.251103 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5286: real time    0.6493
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4647.66       4554.70

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3201: real time   15.7669


--------------------------------------- Iteration   3326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0722
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7428: real time    3.7432
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8702: real time    3.9041

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8687377E-01  (-0.3391236E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6735011 magnetization 

  free energy =  -0.143556291036E+04  energy without entropy=  -0.143554062233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0701
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6624: real time    3.6627
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8027: real time    3.8280

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7640439E-02  (-0.8260606E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6725532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2870  2.0972  2.0972  1.6635  1.6635  1.6142  1.6142  1.1797  1.1797  1.0551
  1.0551  0.9399  0.9399  0.7080  0.7080  0.5803  0.5803  0.5324  0.5324  0.5844
  0.4248  0.4248  0.2971  0.2971  0.3656  0.3656  0.4986  0.4986  0.3103  0.3433
  0.3433  0.4727  0.4146  0.4146  0.4364  0.3614  0.4040  0.4040

  free energy =  -0.143557055080E+04  energy without entropy=  -0.143554815918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0783
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4092: real time    3.4094
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5542: real time    3.5834

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3229784E-03  (-0.4343360E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6725706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.2578  2.0973  2.0973  1.8474  1.6506  1.6506  1.5050  1.1845  1.1845  1.0874
  1.0874  0.9236  0.9236  0.6943  0.6943  0.7729  0.7729  0.5477  0.5477  0.5928
  0.3507  0.3507  0.2909  0.2909  0.3733  0.3733  0.4518  0.4518  0.3615  0.3615
  0.3277  0.4795  0.4651  0.4651  0.4230  0.4230  0.4270  0.3849  0.3683

  free energy =  -0.143557087377E+04  energy without entropy=  -0.143554857680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3326(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0668
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.1838: real time    2.1840
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2482: real time    2.2787

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1385840E-04  (-0.4292684E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6725706 magnetization 

  free energy =  -0.143557088763E+04  energy without entropy=  -0.143554861780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17513.97436-17143.08361-17002.78290  -185.77135  -357.60641  -177.69863
  Hartree  2302.71152  2562.27977  2700.45124  -166.03061  -323.97337  -166.36243
  E(xc)   -3990.43970 -3992.16708 -3989.55426    -1.10886    -1.11231     0.43816
  Local    2910.24280  2285.79993  2006.72191   364.50735   687.18870   346.58375
  n-local -2676.75036 -2676.75036 -2676.75036     0.00000     0.00000     0.00000
  augment  1409.76131  1409.76131  1409.76131     0.00000     0.00000     0.00000
  Kinetic 10498.39555 10500.32224 10502.63059    -5.93964    -5.19852    -6.39345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.68471   -29.46927   -25.15395     5.65690    -0.70192    -3.43260
  in kB     -25.34893   -20.93374   -17.86831     4.01842    -0.49861    -2.43837
  external pressure =      -21.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.73 kB
  Total+kin.    -6.461      -3.075       1.344       2.656       0.923       0.979


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57088763 eV

  energy  without entropy=    -1435.54861780  energy(sigma->0) =    -1435.56346435
 
 d Force =-0.7823288E-01[-0.201E+00, 0.443E-01]  d Energy =-0.7890282E-01 0.670E-03
 d Force = 0.2899185E+01[ 0.860E+00, 0.494E+01]  d Ewald  = 0.2899044E+01 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1386


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.570888  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.172200 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5355: real time    0.6276
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4648.22       4550.62

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4253: real time   15.7528


--------------------------------------- Iteration   3327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0729
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.7254: real time    3.7256
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8520: real time    3.8888

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6593812E-01  (-0.3185679E-02)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6752050 magnetization 

  free energy =  -0.143550493566E+04  energy without entropy=  -0.143548425145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.0884
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6804: real time    3.6807
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8325: real time    3.8632

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7335101E-02  (-0.7910988E-02)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6717336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8132
  2.4052  2.0817  2.0817  1.8565  1.7071  1.7071  1.2979  1.1194  1.1194  0.9381
  0.9381  0.9379  0.9379  0.7085  0.7085  0.5216  0.5216  0.6351  0.4122  0.4122
  0.3516  0.3516  0.4459  0.4459  0.4712  0.4712  0.2972  0.2972  0.4593  0.4494
  0.3647  0.3647  0.3748  0.3748  0.3439  0.3663

  free energy =  -0.143551227076E+04  energy without entropy=  -0.143549163108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0819
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3312: real time    3.3315
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4628: real time    3.5081

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2910304E-03  (-0.3970924E-03)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6735091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.4147  2.0803  2.0803  1.8966  1.7079  1.7079  1.2781  1.1223  1.1223  0.9626
  0.9626  0.9673  0.9673  0.7360  0.7360  0.6566  0.5265  0.5265  0.4181  0.4181
  0.5014  0.5014  0.4570  0.4570  0.3636  0.3636  0.3233  0.3233  0.4535  0.4535
  0.3102  0.3102  0.3716  0.3716  0.3547  0.3704  0.3704

  free energy =  -0.143551256179E+04  energy without entropy=  -0.143549185445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3327(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0746
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1649: real time    2.1653
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2439: real time    2.2678

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1222277E-04  (-0.3926846E-04)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6735091 magnetization 

  free energy =  -0.143551257401E+04  energy without entropy=  -0.143549185939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5620: real time    0.5623
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0413: real time    0.0426
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17515.24816-17142.29789-17004.06035  -191.57084  -368.95163  -177.54080
  Hartree  2304.78808  2559.64149  2699.35871  -169.12906  -335.55792  -166.78500
  E(xc)   -3990.41412 -3992.28628 -3989.41059    -1.02454    -1.06548     0.34407
  Local    2908.76896  2288.08625  2008.70987   372.65334   710.16981   347.39502
  n-local -2675.95781 -2675.95781 -2675.95781     0.00000     0.00000     0.00000
  augment  1409.84986  1409.84986  1409.84986     0.00000     0.00000     0.00000
  Kinetic 10498.32459 10500.03773 10501.98500    -5.75174    -4.74942    -6.48630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.52009   -28.55814   -25.15678     5.17717    -0.15465    -3.07302
  in kB     -25.23198   -20.28651   -17.87033     3.67764    -0.10986    -2.18294
  external pressure =      -21.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.47 kB
  Total+kin.    -6.413      -2.340       1.338       2.281       1.468       1.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.51257401 eV

  energy  without entropy=    -1435.49185939  energy(sigma->0) =    -1435.50566914
 
 d Force =-0.5784134E-01[-0.180E+00, 0.647E-01]  d Energy =-0.5831362E-01 0.472E-03
 d Force = 0.1765151E+01[-0.268E+00, 0.380E+01]  d Ewald  = 0.1765090E+01 0.607E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.512574  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.113887 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5273: real time    0.6185
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4648.50       4549.08

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3420: real time   15.6753


--------------------------------------- Iteration   3328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.7694: real time    3.7707
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8974: real time    3.9295

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4585152E-01  (-0.4181639E-02)
 number of electron     896.0000243 magnetization 
 augmentation part      199.6758871 magnetization 

  free energy =  -0.143546671027E+04  energy without entropy=  -0.143544505154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0866
    SETDIJ:  cpu time    0.0254: real time    0.0278
     EDDAV:  cpu time    3.6632: real time    3.6636
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8101: real time    3.8470

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8126346E-02  (-0.8796315E-02)
 number of electron     896.0000243 magnetization 
 augmentation part      199.6717294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  2.4232  2.0860  2.0860  1.9560  1.7016  1.7016  1.2631  1.2631  1.2506  1.0093
  1.0093  0.9271  0.9271  0.8261  0.7141  0.7141  0.6497  0.6497  0.5171  0.5171
  0.3923  0.3923  0.4555  0.4555  0.4771  0.4771  0.3627  0.3627  0.2861  0.2861
  0.3361  0.3361  0.3040  0.4721  0.4721  0.4327  0.3511  0.3786  0.3786

  free energy =  -0.143547483661E+04  energy without entropy=  -0.143545307825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0720
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3694: real time    3.3697
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5050: real time    3.5359

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3549717E-03  (-0.4685421E-03)
 number of electron     896.0000243 magnetization 
 augmentation part      199.6722321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.3010  2.0251  1.8989  1.8989  1.4769  1.4769  1.1759  1.1759  0.9736  0.9736
  0.8994  0.8994  0.8679  0.7282  0.7282  0.5927  0.5927  0.5106  0.5106  0.4669
  0.4669  0.2737  0.2737  0.3425  0.3425  0.4811  0.4132  0.4132  0.3281  0.4122
  0.4122  0.3677  0.3677  0.4269  0.4018

  free energy =  -0.143547519158E+04  energy without entropy=  -0.143545344565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3328(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0748
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3008: real time    2.3011
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3706: real time    2.4032

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2359558E-04  (-0.5509001E-04)
 number of electron     896.0000243 magnetization 
 augmentation part      199.6722321 magnetization 

  free energy =  -0.143547521518E+04  energy without entropy=  -0.143545346354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5706: real time    0.5709
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17514.78709-17140.96448-17006.51376  -197.16706  -380.18193  -177.12335
  Hartree  2307.98917  2557.27359  2697.73147  -172.03324  -347.11244  -167.11622
  E(xc)   -3990.38247 -3992.39418 -3989.25456    -0.93992    -1.01878     0.23041
  Local    2904.31574  2289.52495  2012.26021   380.32583   733.09947   347.85745
  n-local -2675.10430 -2675.10430 -2675.10430     0.00000     0.00000     0.00000
  augment  1409.92503  1409.92503  1409.92503     0.00000     0.00000     0.00000
  Kinetic 10498.26325 10499.63844 10501.35754    -5.48920    -4.32010    -6.54557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.41215   -27.73242   -25.22984     4.69640     0.46622    -2.69728
  in kB     -25.15531   -19.69995   -17.92222     3.33613     0.33118    -1.91604
  external pressure =      -20.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.26 kB
  Total+kin.    -6.405      -1.672       1.287       1.913       2.051       1.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.47521518 eV

  energy  without entropy=    -1435.45346354  energy(sigma->0) =    -1435.46796464
 
 d Force =-0.3724098E-01[-0.160E+00, 0.853E-01]  d Energy =-0.3735883E-01 0.118E-03
 d Force = 0.6584774E+00[-0.137E+01, 0.269E+01]  d Ewald  = 0.6584211E+00 0.563E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1279


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.475215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.076528 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5406: real time    0.6556
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4649.91       4553.58

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5547: real time   15.9243


--------------------------------------- Iteration   3329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0684
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7164: real time    3.7167
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0686: real time    0.0687
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8547: real time    3.8853

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2442256E-01  (-0.4902320E-02)
 number of electron     896.0000412 magnetization 
 augmentation part      199.6716218 magnetization 

  free energy =  -0.143545076903E+04  energy without entropy=  -0.143542552788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0795
    SETDIJ:  cpu time    0.0301: real time    0.0302
     EDDAV:  cpu time    3.6932: real time    3.6935
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8380: real time    3.8731

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7665868E-02  (-0.8290753E-02)
 number of electron     896.0000412 magnetization 
 augmentation part      199.6694802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.3332  2.0727  1.9023  1.9023  1.7353  1.3627  1.2195  1.2195  1.0441  1.0441
  0.9873  0.9873  0.8173  0.8173  0.8263  0.6219  0.6219  0.5099  0.5099  0.4744
  0.4744  0.5321  0.3529  0.3529  0.2832  0.2832  0.4177  0.4177  0.4728  0.4728
  0.4127  0.4127  0.3297  0.4077  0.3756  0.3756  0.3519

  free energy =  -0.143545843490E+04  energy without entropy=  -0.143543299875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0797
    SETDIJ:  cpu time    0.0258: real time    0.0270
     EDDAV:  cpu time    3.3931: real time    3.3937
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5433: real time    3.5691

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3183314E-03  (-0.4343341E-03)
 number of electron     896.0000412 magnetization 
 augmentation part      199.6686193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.3346  2.0638  1.9319  1.9319  1.7625  1.3356  1.0390  1.0390  1.1852  1.1852
  1.1581  1.1581  0.8491  0.7875  0.7875  0.6705  0.6705  0.5395  0.5395  0.4697
  0.4697  0.4707  0.4707  0.5094  0.5094  0.3510  0.3510  0.2808  0.2808  0.3986
  0.3986  0.4075  0.4075  0.3293  0.3581  0.3581  0.4226  0.3914

  free energy =  -0.143545875323E+04  energy without entropy=  -0.143543356730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3329(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0645
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2077: real time    2.2080
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2722: real time    2.3015

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2318883E-04  (-0.4950226E-04)
 number of electron     896.0000412 magnetization 
 augmentation part      199.6686193 magnetization 

  free energy =  -0.143545877642E+04  energy without entropy=  -0.143543341219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17512.52858-17139.28950-17010.02850  -202.38257  -391.24033  -176.51502
  Hartree  2312.78559  2555.34030  2695.08293  -174.65440  -358.58181  -167.49572
  E(xc)   -3990.35657 -3992.50213 -3989.10077    -0.84975    -0.97268     0.09601
  Local    2896.39600  2290.16316  2017.76581   387.31609   755.85605   348.15151
  n-local -2674.14648 -2674.14648 -2674.14648     0.00000     0.00000     0.00000
  augment  1409.96122  1409.96122  1409.96122     0.00000     0.00000     0.00000
  Kinetic 10498.13117 10499.05686 10500.68113    -5.20619    -3.93822    -6.56745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.38912   -27.04806   -25.41615     4.22317     1.12301    -2.33067
  in kB     -25.13895   -19.21381   -18.05457     2.99997     0.79774    -1.65561
  external pressure =      -20.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.13 kB
  Total+kin.    -6.456      -1.115       1.165       1.560       2.645       1.079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.45877642 eV

  energy  without entropy=    -1435.43341219  energy(sigma->0) =    -1435.45032167
 
 d Force =-0.1644381E-01[-0.139E+00, 0.106E+00]  d Energy =-0.1643876E-01-0.504E-05
 d Force =-0.4182451E+00[-0.244E+01, 0.160E+01]  d Ewald  =-0.4183749E+00 0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.458776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.060089 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5416: real time    0.7285
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4651.45       4552.03

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4857: real time   15.9209


--------------------------------------- Iteration   3330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0727
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7268: real time    3.7272
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8565: real time    3.8900

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1685814E-02  (-0.3693475E-02)
 number of electron     896.0000544 magnetization 
 augmentation part      199.6649705 magnetization 

  free energy =  -0.143545706741E+04  energy without entropy=  -0.143542594316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0598: real time    0.0856
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6888: real time    3.6892
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.8423: real time    3.8706

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5611574E-02  (-0.6429223E-02)
 number of electron     896.0000544 magnetization 
 augmentation part      199.6646482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.3740  2.0256  1.8697  1.8197  1.8197  1.3295  1.3295  1.1735  1.1735  1.2759
  0.8608  0.8608  0.7700  0.6042  0.6042  0.5477  0.5477  0.5789  0.5789  0.4436
  0.4436  0.2629  0.2629  0.4839  0.4839  0.3638  0.3638  0.4098  0.4098  0.3593
  0.3593  0.4371  0.4371  0.3539  0.4030

  free energy =  -0.143546267899E+04  energy without entropy=  -0.143543164923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0721
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.2784: real time    3.2787
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4080: real time    3.4467

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2161638E-03  (-0.3494520E-03)
 number of electron     896.0000545 magnetization 
 augmentation part      199.6650687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.3260  1.9764  1.9370  1.7926  1.7926  1.3869  1.3869  1.3363  1.1915  1.1915
  0.8781  0.8781  0.6624  0.6624  0.7946  0.5505  0.5505  0.5681  0.5681  0.4452
  0.4452  0.2404  0.2798  0.4784  0.4784  0.4181  0.4181  0.3625  0.3625  0.3815
  0.3815  0.3592  0.3592  0.4263  0.4263  0.3832

  free energy =  -0.143546289515E+04  energy without entropy=  -0.143543182748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3330(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0885
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1771: real time    2.1794
       DOS:  cpu time    0.0019: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    2.2623: real time    2.3023

 eigenvalue-minimisations  :   888
 total energy-change (2. order) : 0.1715124E-04  (-0.4503836E-04)
 number of electron     896.0000545 magnetization 
 augmentation part      199.6650687 magnetization 

  free energy =  -0.143546287800E+04  energy without entropy=  -0.143543191993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.2071: real time    0.2071
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17508.42212-17137.46919-17014.49406  -207.03884  -402.07952  -175.79295
  Hartree  2318.89064  2553.63765  2692.05280  -177.05997  -370.12272  -167.83922
  E(xc)   -3990.32149 -3992.59684 -3988.93337    -0.75651    -0.92567    -0.05062
  Local    2885.34405  2290.45389  2024.59042   393.51305   778.53035   348.26809
  n-local -2673.23232 -2673.23232 -2673.23232     0.00000     0.00000     0.00000
  augment  1409.99359  1409.99359  1409.99359     0.00000     0.00000     0.00000
  Kinetic 10497.97195 10498.41400 10500.06597    -4.90892    -3.62000    -6.55216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.40718   -26.43070   -25.58844     3.74881     1.78243    -1.96687
  in kB     -25.15178   -18.77527   -18.17696     2.66300     1.26616    -1.39718
  external pressure =      -20.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.03 kB
  Total+kin.    -6.533      -0.620       1.065       1.214       3.226       1.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46287800 eV

  energy  without entropy=    -1435.43191993  energy(sigma->0) =    -1435.45255864
 
 d Force = 0.4367516E-02[-0.118E+00, 0.127E+00]  d Energy = 0.4101584E-02 0.266E-03
 d Force =-0.1460596E+01[-0.348E+01, 0.554E+00]  d Ewald  =-0.1460820E+01 0.224E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.462878  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.064191 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5345: real time    0.7222
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4650.47       4554.00

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3385: real time   15.8098


--------------------------------------- Iteration   3331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0813
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6756: real time    3.6761
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8039: real time    3.8539

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1801963E-01  (-0.3819406E-02)
 number of electron     896.0000596 magnetization 
 augmentation part      199.6641770 magnetization 

  free energy =  -0.143548091478E+04  energy without entropy=  -0.143544310685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0833
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6747: real time    3.6750
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8183: real time    3.8485

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6177091E-02  (-0.6924829E-02)
 number of electron     896.0000596 magnetization 
 augmentation part      199.6628291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.3829  1.9534  1.8891  1.8891  1.7985  1.7985  1.2992  1.2992  1.2329  1.2329
  0.8079  0.8079  0.8736  0.8736  0.7127  0.5746  0.5746  0.5439  0.5439  0.6019
  0.6019  0.2176  0.4227  0.4227  0.2729  0.4858  0.4858  0.3480  0.3480  0.3198
  0.3987  0.3987  0.3892  0.3892  0.4347  0.4347  0.4164  0.4164

  free energy =  -0.143548709187E+04  energy without entropy=  -0.143544949188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0686
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.2886: real time    3.2889
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4282: real time    3.4529

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2290757E-03  (-0.3780929E-03)
 number of electron     896.0000596 magnetization 
 augmentation part      199.6629230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.3918  2.0585  1.8001  1.8001  1.8361  1.8361  1.3069  1.3069  1.2285  1.2285
  0.8522  0.8522  0.8828  0.8828  0.7150  0.4887  0.4887  0.5480  0.5480  0.5807
  0.5807  0.2240  0.5867  0.5867  0.3556  0.3556  0.2969  0.3998  0.3998  0.4880
  0.4880  0.3189  0.3813  0.3813  0.3498  0.4301  0.4301  0.4230  0.4230

  free energy =  -0.143548732095E+04  energy without entropy=  -0.143544943097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3331(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0842
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1461: real time    2.1463
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2199: real time    2.2580

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1429302E-04  (-0.3841087E-04)
 number of electron     896.0000596 magnetization 
 augmentation part      199.6629230 magnetization 

  free energy =  -0.143548733524E+04  energy without entropy=  -0.143544951928E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0643: real time    0.0647
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17502.43341-17135.68333-17019.80571  -210.96005  -412.66217  -175.04142
  Hartree  2326.05998  2552.29125  2688.50529  -179.05369  -381.69628  -168.24629
  E(xc)   -3990.26638 -3992.66562 -3988.75047    -0.65874    -0.87251    -0.21296
  Local    2871.42528  2290.45405  2032.76536   398.57789   801.07585   348.36345
  n-local -2672.30966 -2672.30966 -2672.30966     0.00000     0.00000     0.00000
  augment  1410.05018  1410.05018  1410.05018     0.00000     0.00000     0.00000
  Kinetic 10497.73796 10497.70977 10499.47197    -4.61845    -3.39097    -6.47907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.36753   -25.78483   -25.70451     3.28695     2.45393    -1.61629
  in kB     -25.12361   -18.31647   -18.25941     2.33491     1.74317    -1.14815
  external pressure =      -20.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.89 kB
  Total+kin.    -6.565      -0.122       1.019       0.885       3.800       1.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.48733524 eV

  energy  without entropy=    -1435.44951928  energy(sigma->0) =    -1435.47472992
 
 d Force = 0.2485840E-01[-0.974E-01, 0.147E+00]  d Energy = 0.2445724E-01 0.401E-03
 d Force =-0.2462364E+01[-0.447E+01,-0.456E+00]  d Ewald  =-0.2462712E+01 0.348E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1277


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.487335  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.088648 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5331: real time    0.6558
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4646.81       4555.12

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2317: real time   15.6315


--------------------------------------- Iteration   3332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0941
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6110: real time    3.6114
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7425: real time    3.7980

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3801763E-01  (-0.3528093E-02)
 number of electron     896.0000540 magnetization 
 augmentation part      199.6636802 magnetization 

  free energy =  -0.143552533858E+04  energy without entropy=  -0.143548049573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0905
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6578: real time    3.6582
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8444

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5901995E-02  (-0.6624534E-02)
 number of electron     896.0000540 magnetization 
 augmentation part      199.6591938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.1228  2.1228  1.9036  1.9036  1.6794  1.6794  1.1476  1.1476  1.1327  1.0464
  1.0464  0.8624  0.8624  0.6909  0.6909  0.5702  0.5702  0.6523  0.6523  0.2193
  0.4315  0.4315  0.3334  0.3334  0.5045  0.5045  0.3903  0.3903  0.3032  0.3124
  0.3929  0.3929  0.4323  0.4323  0.4500  0.3909

  free energy =  -0.143553124057E+04  energy without entropy=  -0.143548668854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0825
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.3825: real time    3.3829
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0605
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5133: real time    3.5609

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2346847E-03  (-0.3806263E-03)
 number of electron     896.0000540 magnetization 
 augmentation part      199.6597476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.1153  2.1494  1.9008  1.9008  1.7173  1.7173  1.1531  1.1531  1.1064  1.0253
  1.0253  0.9184  0.9184  0.7958  0.7958  0.6608  0.5778  0.5778  0.4743  0.4743
  0.2193  0.5421  0.5157  0.5157  0.3386  0.3386  0.3960  0.3960  0.2939  0.3129
  0.4088  0.4088  0.3766  0.3766  0.4266  0.4064  0.4064

  free energy =  -0.143553147526E+04  energy without entropy=  -0.143548652846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3332(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.1245: real time    2.1248
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1966: real time    2.2220

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1404279E-04  (-0.4335565E-04)
 number of electron     896.0000540 magnetization 
 augmentation part      199.6597476 magnetization 

  free energy =  -0.143553148930E+04  energy without entropy=  -0.143548664624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17494.54982-17134.08952-17025.86592  -213.97921  -422.96111  -174.34946
  Hartree  2334.81771  2551.09961  2684.44420  -180.70395  -392.98246  -168.66481
  E(xc)   -3990.20118 -3992.71878 -3988.56073    -0.55498    -0.80755    -0.38001
  Local    2854.07955  2290.49049  2042.19665   402.40783   823.12331   348.50790
  n-local -2671.36342 -2671.36342 -2671.36342     0.00000     0.00000     0.00000
  augment  1410.11209  1410.11209  1410.11209     0.00000     0.00000     0.00000
  Kinetic 10497.40788 10496.96042 10498.91618    -4.35892    -3.25607    -6.36839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.32867   -25.14059   -25.75243     2.81077     3.11612    -1.25478
  in kB     -25.09601   -17.85882   -18.29345     1.99666     2.21356    -0.89134
  external pressure =      -20.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.73 kB
  Total+kin.    -6.593       0.354       1.037       0.553       4.353       1.146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.53148930 eV

  energy  without entropy=    -1435.48664624  energy(sigma->0) =    -1435.51654161
 
 d Force = 0.4459354E-01[-0.781E-01, 0.167E+00]  d Energy = 0.4415406E-01 0.439E-03
 d Force =-0.3416925E+01[-0.541E+01,-0.142E+01]  d Ewald  =-0.3417418E+01 0.493E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1365


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.531489  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.132802 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5336: real time    0.6969
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4646.39       4553.30

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.2210: real time   15.6730


--------------------------------------- Iteration   3333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0924
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6639: real time    3.6643
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7888: real time    3.8457

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5654356E-01  (-0.3121137E-02)
 number of electron     896.0000418 magnetization 
 augmentation part      199.6573653 magnetization 

  free energy =  -0.143558801882E+04  energy without entropy=  -0.143553675776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0699
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6833: real time    3.6836
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8133: real time    3.8477

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6481952E-02  (-0.7112618E-02)
 number of electron     896.0000418 magnetization 
 augmentation part      199.6542996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.1729  2.1729  1.8894  1.8894  1.6384  1.4054  1.4054  1.3698  1.0394  1.0394
  1.0740  1.0335  1.0335  0.8464  0.8464  0.6953  0.6953  0.5138  0.5138  0.5807
  0.5807  0.2245  0.3852  0.3852  0.5198  0.5198  0.3749  0.3749  0.3258  0.3258
  0.3023  0.3023  0.4065  0.4065  0.4489  0.4489  0.4588  0.3804  0.3804

  free energy =  -0.143559450077E+04  energy without entropy=  -0.143554315373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0666
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3098: real time    3.3101
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4496: real time    3.4720

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2659567E-03  (-0.3767203E-03)
 number of electron     896.0000418 magnetization 
 augmentation part      199.6547136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.1526  1.9076  1.9076  1.9624  1.5972  1.5161  1.1645  1.1645  1.0443  1.0443
  0.8920  0.8920  0.9935  0.6446  0.6446  0.5873  0.5873  0.6230  0.4730  0.4730
  0.1990  0.3710  0.3710  0.3610  0.3610  0.3939  0.3939  0.2940  0.3061  0.4456
  0.4456  0.3840  0.4190  0.4190  0.4044

  free energy =  -0.143559476673E+04  energy without entropy=  -0.143554348045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3333(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0664
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1616: real time    2.1621
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2372: real time    2.2568

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2454587E-04  (-0.4318626E-04)
 number of electron     896.0000418 magnetization 
 augmentation part      199.6547136 magnetization 

  free energy =  -0.143559479127E+04  energy without entropy=  -0.143554341202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.2065: real time    0.2066
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17484.78158-17132.81624-17032.58962  -215.94348  -432.95857  -173.80546
  Hartree  2344.48748  2550.40008  2679.59796  -181.76134  -403.83182  -169.17268
  E(xc)   -3990.13710 -3992.77050 -3988.37703    -0.44306    -0.73359    -0.55002
  Local    2834.00972  2290.25553  2053.03939   404.63523   844.41879   348.87193
  n-local -2670.40967 -2670.40967 -2670.40967     0.00000     0.00000     0.00000
  augment  1410.13634  1410.13634  1410.13634     0.00000     0.00000     0.00000
  Kinetic 10496.95541 10496.18323 10498.37571    -4.14366    -3.21509    -6.20802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.37088   -24.65270   -25.85840     2.34368     3.67973    -0.86425
  in kB     -25.12599   -17.51225   -18.36872     1.66485     2.61393    -0.61393
  external pressure =      -20.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.65 kB
  Total+kin.    -6.673       0.696       1.030       0.234       4.820       1.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.59479127 eV

  energy  without entropy=    -1435.54341202  energy(sigma->0) =    -1435.57766485
 
 d Force = 0.6354523E-01[-0.593E-01, 0.186E+00]  d Energy = 0.6330197E-01 0.243E-03
 d Force =-0.4317359E+01[-0.631E+01,-0.233E+01]  d Ewald  =-0.4318024E+01 0.665E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1173


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.594791  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.196104 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5240: real time    0.6073
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4643.72       4553.86

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.2461: real time   15.6057


--------------------------------------- Iteration   3334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1000
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6774: real time    3.6778
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8676

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7485547E-01  (-0.3058313E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6514444 magnetization 

  free energy =  -0.143566962220E+04  energy without entropy=  -0.143561224536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6765: real time    3.6770
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8168: real time    3.8427

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6380367E-02  (-0.7040741E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6492365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2180  1.8894  1.8894  1.9315  1.7748  1.4096  1.4096  1.1090  1.0613  1.0613
  0.9785  0.9785  0.9728  0.7155  0.7155  0.6033  0.6033  0.4886  0.4886  0.5804
  0.5804  0.2038  0.5022  0.5022  0.3593  0.3593  0.3623  0.3623  0.3957  0.3957
  0.3084  0.3218  0.3957  0.3957  0.4312  0.4251  0.3571

  free energy =  -0.143567600256E+04  energy without entropy=  -0.143561873875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0690
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.2927: real time    3.2930
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4277: real time    3.4564

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2924555E-03  (-0.3832600E-03)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6491024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.1950  1.8952  1.8952  1.8855  1.8855  1.4342  1.3800  1.0614  1.0614  1.0653
  1.0653  1.1047  0.9765  0.7308  0.7308  0.6304  0.6304  0.4832  0.4832  0.5407
  0.5407  0.1918  0.5340  0.5340  0.3578  0.3578  0.3553  0.3553  0.3935  0.3935
  0.3012  0.3125  0.4697  0.3719  0.3719  0.4299  0.4044  0.4044

  free energy =  -0.143567629502E+04  energy without entropy=  -0.143561915333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3334(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0574: real time    0.0854
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1567: real time    2.1569
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2414: real time    2.2690

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2354117E-04  (-0.4550069E-04)
 number of electron     896.0000262 magnetization 
 augmentation part      199.6491024 magnetization 

  free energy =  -0.143567631856E+04  energy without entropy=  -0.143561926351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17473.16758-17131.95657-17039.90442  -216.71813  -442.64392  -173.49394
  Hartree  2355.34313  2549.52892  2674.55665  -182.14495  -414.41600  -169.65456
  E(xc)   -3990.06917 -3992.81301 -3988.20072    -0.32543    -0.65406    -0.71981
  Local    2811.00773  2290.50779  2064.62215   405.02105   865.13167   349.41083
  n-local -2669.50500 -2669.50500 -2669.50500     0.00000     0.00000     0.00000
  augment  1410.13867  1410.13867  1410.13867     0.00000     0.00000     0.00000
  Kinetic 10496.39179 10495.44560 10497.90629    -3.95385    -3.23188    -6.00041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.49191   -24.28509   -26.01786     1.87869     4.18581    -0.45790
  in kB     -25.21197   -17.25111   -18.48200     1.33454     2.97342    -0.32527
  external pressure =      -20.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.62 kB
  Total+kin.    -6.801       0.928       1.001      -0.079       5.233       1.297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67631856 eV

  energy  without entropy=    -1435.61926351  energy(sigma->0) =    -1435.65730021
 
 d Force = 0.8167129E-01[-0.416E-01, 0.205E+00]  d Energy = 0.8152729E-01 0.144E-03
 d Force =-0.5157781E+01[-0.713E+01,-0.318E+01]  d Ewald  =-0.5158636E+01 0.854E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1203


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.676319  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.277631 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5268: real time    0.6250
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4640.91       4555.97

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2532: real time   15.6117


--------------------------------------- Iteration   3335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0678
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6921: real time    3.6925
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8196: real time    3.8503

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9145126E-01  (-0.3031498E-02)
 number of electron     896.0000032 magnetization 
 augmentation part      199.6453140 magnetization 

  free energy =  -0.143576774628E+04  energy without entropy=  -0.143570520709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0716
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6935: real time    3.6945
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8248: real time    3.8614

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6384603E-02  (-0.7019670E-02)
 number of electron     896.0000032 magnetization 
 augmentation part      199.6428357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.2468  2.1369  1.8796  1.8796  1.8629  1.2728  1.2728  1.2406  1.2406  0.8011
  0.8011  0.8773  0.8773  0.6104  0.6104  0.6335  0.6335  0.4640  0.4640  0.5370
  0.5370  0.2133  0.5225  0.3683  0.3683  0.2904  0.3390  0.3390  0.3853  0.3853
  0.4764  0.4455  0.4455  0.3547  0.3547

  free energy =  -0.143577413089E+04  energy without entropy=  -0.143571156851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.0848
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3562: real time    3.3565
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5108: real time    3.5355

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2624592E-03  (-0.3986609E-03)
 number of electron     896.0000032 magnetization 
 augmentation part      199.6441652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.2430  2.0868  1.9922  1.8489  1.8489  1.2794  1.2794  1.2467  1.2467  0.9048
  0.9048  0.9156  0.9156  0.6309  0.6309  0.5736  0.5736  0.6012  0.6012  0.4562
  0.4562  0.2203  0.5564  0.3916  0.3916  0.3130  0.3130  0.4638  0.4638  0.4445
  0.4445  0.3122  0.3475  0.3475  0.3665  0.3665

  free energy =  -0.143577439335E+04  energy without entropy=  -0.143571173904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3335(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0783
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1747: real time    2.1749
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2381: real time    2.2814

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.9503128E-05  (-0.5049730E-04)
 number of electron     896.0000032 magnetization 
 augmentation part      199.6441652 magnetization 

  free energy =  -0.143577440285E+04  energy without entropy=  -0.143571180367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17459.77750-17131.56596-17047.74962  -216.19085  -452.01046  -173.49229
  Hartree  2367.15427  2549.23616  2669.04584  -182.04756  -424.72155  -170.27229
  E(xc)   -3989.99438 -3992.83818 -3988.03339    -0.20174    -0.56299    -0.89007
  Local    2785.44540  2290.58946  2077.24217   403.68817   885.22853   350.37399
  n-local -2668.68272 -2668.68272 -2668.68272     0.00000     0.00000     0.00000
  augment  1410.14339  1410.14339  1410.14339     0.00000     0.00000     0.00000
  Kinetic 10495.72075 10494.75579 10497.56545    -3.80723    -3.31220    -5.74243
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.62227   -23.99355   -26.10036     1.44079     4.62134    -0.02308
  in kB     -25.30457   -17.04401   -18.54060     1.02348     3.28280    -0.01640
  external pressure =      -20.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.60 kB
  Total+kin.    -6.929       1.080       1.045      -0.370       5.583       1.421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77440285 eV

  energy  without entropy=    -1435.71180367  energy(sigma->0) =    -1435.75353645
 
 d Force = 0.9837707E-01[-0.255E-01, 0.222E+00]  d Energy = 0.9808429E-01 0.293E-03
 d Force =-0.5934543E+01[-0.790E+01,-0.397E+01]  d Ewald  =-0.5935556E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1227


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.774403  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.375715 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5417: real time    0.6504
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4640.34       4555.41

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3641: real time   15.7130


--------------------------------------- Iteration   3336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0735
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7427: real time    3.7431
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8735: real time    3.9068

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1065225E+00  (-0.3161529E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6418408 magnetization 

  free energy =  -0.143588091584E+04  energy without entropy=  -0.143581227786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7202: real time    3.7206
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8487: real time    3.8900

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6445874E-02  (-0.7039898E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6377972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.2744  2.0158  2.0158  1.8424  1.8424  1.2811  1.2811  1.2222  1.2222  1.0343
  1.0343  1.0175  1.0175  0.6769  0.6769  0.5897  0.5897  0.6079  0.6079  0.4569
  0.4569  0.5371  0.2277  0.4473  0.4473  0.3766  0.3766  0.3339  0.3339  0.2716
  0.4765  0.4521  0.4521  0.3831  0.3831  0.3348  0.3445  0.3936

  free energy =  -0.143588736171E+04  energy without entropy=  -0.143581888963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0879
    SETDIJ:  cpu time    0.0255: real time    0.0268
     EDDAV:  cpu time    3.3512: real time    3.3518
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4818: real time    3.5367

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2652202E-03  (-0.4037907E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6378676 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.3041  2.1110  1.9901  1.8403  1.8403  1.3100  1.3100  1.2796  1.2796  1.0250
  1.0250  0.9744  0.9744  0.7368  0.7368  0.6258  0.6258  0.5467  0.5467  0.5632
  0.5632  0.4598  0.4598  0.2320  0.3309  0.3309  0.4287  0.4287  0.3721  0.3721
  0.2842  0.3293  0.3293  0.4705  0.4705  0.4578  0.4330  0.3666  0.3666

  free energy =  -0.143588762693E+04  energy without entropy=  -0.143581914724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3336(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0588: real time    0.0920
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1260: real time    2.1272
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2108: real time    2.2445

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1884541E-04  (-0.4520961E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6378676 magnetization 

  free energy =  -0.143588764578E+04  energy without entropy=  -0.143581918859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0646
    FORLOC:  cpu time    0.0475: real time    0.0475
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17444.71285-17131.65695-17056.07881  -214.27552  -461.05553  -173.86860
  Hartree  2379.90438  2549.06298  2662.98162  -181.17173  -434.58501  -171.04587
  E(xc)   -3989.91870 -3992.84927 -3987.87949    -0.07208    -0.46253    -1.05625
  Local    2757.39898  2290.94802  2090.91955   400.23736   904.51343   351.86801
  n-local -2667.96228 -2667.96228 -2667.96228     0.00000     0.00000     0.00000
  augment  1410.14136  1410.14136  1410.14136     0.00000     0.00000     0.00000
  Kinetic 10494.94679 10494.12635 10497.33157    -3.69068    -3.43469    -5.45786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.83379   -23.82126   -26.17794     1.02735     4.97567     0.43945
  in kB     -25.45482   -16.92163   -18.59571     0.72979     3.53451     0.31216
  external pressure =      -20.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.63 kB
  Total+kin.    -7.106       1.123       1.108      -0.642       5.864       1.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.88764578 eV

  energy  without entropy=    -1435.81918859  energy(sigma->0) =    -1435.86482671
 
 d Force = 0.1134665E+00[-0.111E-01, 0.238E+00]  d Energy = 0.1132429E+00 0.224E-03
 d Force =-0.6642944E+01[-0.860E+01,-0.469E+01]  d Ewald  =-0.6644120E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1351


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.887646  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.488958 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5476: real time    0.6473
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4642.73       4555.55

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4050: real time   15.8391


--------------------------------------- Iteration   3337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.1093
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6757: real time    3.6761
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8088: real time    3.8761

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1194049E+00  (-0.3725371E-02)
 number of electron     895.9999545 magnetization 
 augmentation part      199.6355129 magnetization 

  free energy =  -0.143600703183E+04  energy without entropy=  -0.143593151044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0809
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6700: real time    3.6704
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8463

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6996611E-02  (-0.7583179E-02)
 number of electron     895.9999545 magnetization 
 augmentation part      199.6361236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.2262  2.0777  1.9392  1.9392  1.6412  1.3859  1.3859  1.0541  1.0541  0.9993
  0.9993  0.8255  0.8255  0.6856  0.6856  0.6256  0.6256  0.4136  0.4136  0.4654
  0.4654  0.5147  0.5147  0.2364  0.4180  0.4180  0.3542  0.3542  0.2753  0.2992
  0.3249  0.3725  0.3725  0.4337  0.4337  0.4352

  free energy =  -0.143601402844E+04  energy without entropy=  -0.143593847799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0749
    SETDIJ:  cpu time    0.0242: real time    0.0245
     EDDAV:  cpu time    3.3836: real time    3.3839
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5261: real time    3.5517

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2961821E-03  (-0.4230184E-03)
 number of electron     895.9999545 magnetization 
 augmentation part      199.6346090 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2068  2.1170  1.9431  1.9431  1.7121  1.4263  1.4263  1.1549  1.1549  1.0273
  1.0273  0.7803  0.7803  0.7136  0.7136  0.6295  0.6295  0.4595  0.4595  0.4385
  0.4385  0.4798  0.4798  0.2463  0.5001  0.4453  0.4453  0.3759  0.3759  0.2906
  0.2906  0.3459  0.3459  0.3477  0.4580  0.4096  0.4279

  free energy =  -0.143601432463E+04  energy without entropy=  -0.143593887404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3337(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0858
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1822: real time    2.1824
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2456: real time    2.2954

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3654947E-04  (-0.4691913E-04)
 number of electron     895.9999545 magnetization 
 augmentation part      199.6346090 magnetization 

  free energy =  -0.143601436117E+04  energy without entropy=  -0.143593881919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17428.10650-17132.20308-17064.85717  -210.91192  -469.77769  -174.68026
  Hartree  2393.60913  2549.23096  2656.39738  -179.45615  -443.91804  -171.89699
  E(xc)   -3989.83627 -3992.83527 -3987.73588     0.06444    -0.35163    -1.21762
  Local    2727.06031  2291.38290  2105.64420   394.57845   922.86811   353.84198
  n-local -2667.36150 -2667.36150 -2667.36150     0.00000     0.00000     0.00000
  augment  1410.15782  1410.15782  1410.15782     0.00000     0.00000     0.00000
  Kinetic 10494.12304 10493.57317 10497.26224    -3.61929    -3.58884    -5.14835
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.98545   -23.68648   -26.12439     0.65552     5.23191     0.89876
  in kB     -25.56256   -16.82589   -18.55767     0.46565     3.71653     0.63844
  external pressure =      -20.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.61 kB
  Total+kin.    -7.234       1.115       1.280      -0.884       6.064       1.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.01436117 eV

  energy  without entropy=    -1435.93881919  energy(sigma->0) =    -1435.98918051
 
 d Force = 0.1268597E+00[ 0.157E-02, 0.252E+00]  d Energy = 0.1267154E+00 0.144E-03
 d Force =-0.7280737E+01[-0.922E+01,-0.534E+01]  d Ewald  =-0.7282025E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1236


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.014361  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.615674 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5355: real time    0.6620
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4640.34       4556.11

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3406: real time   15.8330


--------------------------------------- Iteration   3338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6983: real time    3.6987
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.8618

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1309178E+00  (-0.4058445E-02)
 number of electron     895.9999411 magnetization 
 augmentation part      199.6334882 magnetization 

  free energy =  -0.143614524241E+04  energy without entropy=  -0.143606124202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0775
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6531: real time    3.6534
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7851: real time    3.8264

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7281882E-02  (-0.7887329E-02)
 number of electron     895.9999412 magnetization 
 augmentation part      199.6273706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2164  2.0838  1.9899  1.9899  1.7163  1.5239  1.5239  1.1552  1.1552  1.0601
  1.0601  0.7761  0.7761  0.8340  0.8340  0.5897  0.5897  0.4651  0.4651  0.5754
  0.5754  0.5370  0.5370  0.2368  0.3806  0.3806  0.4378  0.4378  0.2797  0.4974
  0.3405  0.3405  0.3380  0.3380  0.4420  0.4420  0.4024  0.4024  0.3960

  free energy =  -0.143615252429E+04  energy without entropy=  -0.143606865258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0705
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4502: real time    3.4505
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5811: real time    3.6155

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3452227E-03  (-0.4369466E-03)
 number of electron     895.9999412 magnetization 
 augmentation part      199.6290593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1329  2.0390  1.9697  1.9697  1.6229  1.4616  1.4616  1.0856  1.0856  0.7873
  0.7873  0.8793  0.8793  0.6627  0.6627  0.6337  0.6337  0.5249  0.5249  0.2171
  0.3396  0.3396  0.4586  0.4586  0.2778  0.3780  0.3780  0.5230  0.4869  0.4139
  0.4139  0.3452  0.3641  0.4097  0.4097

  free energy =  -0.143615286951E+04  energy without entropy=  -0.143606917915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3338(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0812
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2144: real time    2.2146
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2957: real time    2.3239

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3208805E-04  (-0.4609880E-04)
 number of electron     895.9999412 magnetization 
 augmentation part      199.6290593 magnetization 

  free energy =  -0.143615290160E+04  energy without entropy=  -0.143606927066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0362: real time    0.0363
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17410.12099-17133.13199-17074.06340  -206.06914  -478.17458  -175.96836
  Hartree  2407.71455  2549.80698  2649.44489  -177.08908  -452.68069  -172.84827
  E(xc)   -3989.76654 -3992.81256 -3987.62294     0.20534    -0.22990    -1.37417
  Local    2695.05045  2291.65393  2121.13897   386.83753   940.21907   356.39124
  n-local -2666.88763 -2666.88763 -2666.88763     0.00000     0.00000     0.00000
  augment  1410.13917  1410.13917  1410.13917     0.00000     0.00000     0.00000
  Kinetic 10493.24857 10493.06508 10497.32523    -3.56233    -3.76600    -4.80836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.25391   -23.79852   -26.15720     0.32233     5.36789     1.39210
  in kB     -25.75326   -16.90547   -18.58098     0.22897     3.81313     0.98889
  external pressure =      -20.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.71 kB
  Total+kin.    -7.438       0.909       1.404      -1.101       6.170       1.983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.15290160 eV

  energy  without entropy=    -1436.06927066  energy(sigma->0) =    -1436.12502462
 
 d Force = 0.1387012E+00[ 0.130E-01, 0.264E+00]  d Energy = 0.1385404E+00 0.161E-03
 d Force =-0.7848245E+01[-0.978E+01,-0.592E+01]  d Ewald  =-0.7849656E+01 0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.152902  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.754214 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5445: real time    0.6459
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4636.27       4554.98

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4625: real time   15.8006


--------------------------------------- Iteration   3339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0810
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6323: real time    3.6326
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.8042

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1417671E+00  (-0.4071002E-02)
 number of electron     895.9999411 magnetization 
 augmentation part      199.6248111 magnetization 

  free energy =  -0.143629463666E+04  energy without entropy=  -0.143620194241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0767
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6696: real time    3.6700
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8101: real time    3.8406

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6618024E-02  (-0.7192750E-02)
 number of electron     895.9999411 magnetization 
 augmentation part      199.6219512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.2952  2.0248  1.9973  1.9973  1.5769  1.4340  1.4340  1.1623  1.1623  0.8750
  0.8750  0.7862  0.7862  0.6588  0.6588  0.7844  0.7844  0.5968  0.5968  0.2154
  0.3206  0.3206  0.4531  0.4531  0.2682  0.5538  0.5538  0.3868  0.3868  0.3440
  0.3440  0.4046  0.4046  0.3950  0.4795  0.4649  0.4649

  free energy =  -0.143630125468E+04  energy without entropy=  -0.143620845363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0733
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4059: real time    3.4062
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5474: real time    3.5753

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3209004E-03  (-0.3997820E-03)
 number of electron     895.9999411 magnetization 
 augmentation part      199.6232888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.1965  2.1679  1.9970  1.9970  1.5287  1.5287  1.4553  1.2233  1.2233  0.9485
  0.9485  0.6627  0.6627  0.8057  0.8057  0.7474  0.7474  0.6096  0.6096  0.1989
  0.5994  0.4612  0.4612  0.3237  0.3237  0.2534  0.4745  0.4745  0.3758  0.3758
  0.3431  0.3431  0.4738  0.4528  0.4528  0.4057  0.4057  0.3994

  free energy =  -0.143630157558E+04  energy without entropy=  -0.143620893684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3339(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1602: real time    2.1607
       DOS:  cpu time    0.0018: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.2241: real time    2.2602

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1856335E-04  (-0.4338656E-04)
 number of electron     895.9999411 magnetization 
 augmentation part      199.6232888 magnetization 

  free energy =  -0.143630159414E+04  energy without entropy=  -0.143620888869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0414
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17390.94821-17134.33149-17083.68840  -199.74393  -486.24212  -177.75975
  Hartree  2422.59315  2550.70360  2641.96654  -173.85694  -460.90879  -173.87037
  E(xc)   -3989.70624 -3992.77606 -3987.53973     0.35407    -0.09855    -1.52203
  Local    2661.16042  2291.75837  2137.60103   376.81523   956.59063   359.50861
  n-local -2666.48328 -2666.48328 -2666.48328     0.00000     0.00000     0.00000
  augment  1410.10105  1410.10105  1410.10105     0.00000     0.00000     0.00000
  Kinetic 10492.31968 10492.59453 10497.47521    -3.54324    -3.95474    -4.46135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.59491   -24.06477   -26.19905     0.02519     5.38643     1.89511
  in kB     -25.99550   -17.09460   -18.61071     0.01789     3.82630     1.34620
  external pressure =      -20.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.86 kB
  Total+kin.    -7.688       0.575       1.536      -1.293       6.184       2.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30159414 eV

  energy  without entropy=    -1436.20888869  energy(sigma->0) =    -1436.27069232
 
 d Force = 0.1490610E+00[ 0.227E-01, 0.275E+00]  d Energy = 0.1486925E+00 0.368E-03
 d Force =-0.8347120E+01[-0.103E+02,-0.643E+01]  d Ewald  =-0.8348569E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1140


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.301594  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.902907 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5439: real time    0.6492
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4636.83       4557.38

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3030: real time   15.7028


--------------------------------------- Iteration   3340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0772
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6628: real time    3.6632
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8306

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1498466E+00  (-0.4321223E-02)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6204553 magnetization 

  free energy =  -0.143645142220E+04  energy without entropy=  -0.143634972590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0837
    SETDIJ:  cpu time    0.0250: real time    0.0261
     EDDAV:  cpu time    3.6726: real time    3.6729
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8514

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6865195E-02  (-0.7405706E-02)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6183150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2408  2.2408  1.9281  1.9281  1.3854  1.3854  1.2162  1.2162  0.9557  0.9557
  0.9014  0.9014  0.6219  0.6219  0.7213  0.5850  0.5850  0.4753  0.4753  0.2669
  0.2669  0.2727  0.2727  0.5078  0.5078  0.4094  0.4094  0.3959  0.3959  0.4676
  0.4145  0.4145  0.3818  0.3818  0.4158

  free energy =  -0.143645828740E+04  energy without entropy=  -0.143635677520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0749
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.3142: real time    3.3145
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4435: real time    3.4831

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3036683E-03  (-0.4179180E-03)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6188537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2525  2.2525  1.9192  1.9192  1.3362  1.3362  1.2106  1.2106  0.9921  0.9921
  0.9616  0.9616  0.6848  0.6848  0.7164  0.5883  0.5883  0.4815  0.4815  0.2787
  0.2787  0.2394  0.5458  0.5458  0.4165  0.4165  0.4245  0.4245  0.4402  0.4402
  0.3247  0.3495  0.3495  0.3686  0.4356  0.4149

  free energy =  -0.143645859106E+04  energy without entropy=  -0.143635704814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3340(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0796
    SETDIJ:  cpu time    0.0251: real time    0.0257
     EDDAV:  cpu time    2.1706: real time    2.1709
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2478: real time    2.2786

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1768873E-04  (-0.4782774E-04)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6188537 magnetization 

  free energy =  -0.143645860875E+04  energy without entropy=  -0.143635712060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1963: real time    0.1964
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17370.79952-17135.65263-17093.73253  -191.95868  -493.97284  -180.06326
  Hartree  2437.99586  2552.26739  2633.90029  -169.72650  -468.54291  -175.02056
  E(xc)   -3989.64658 -3992.70997 -3987.47303     0.51012     0.04464    -1.66546
  Local    2625.88121  2291.27537  2155.16199   364.50995   971.92501   363.21408
  n-local -2666.17908 -2666.17908 -2666.17908     0.00000     0.00000     0.00000
  augment  1410.07647  1410.07647  1410.07647     0.00000     0.00000     0.00000
  Kinetic 10491.42352 10492.15308 10497.70814    -3.55715    -4.15147    -4.09111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.87959   -24.40085   -26.16924    -0.22226     5.30243     2.37369
  in kB     -26.19772   -17.33334   -18.58953    -0.15788     3.76663     1.68617
  external pressure =      -20.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.00 kB
  Total+kin.    -7.895       0.176       1.728      -1.453       6.119       2.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45860875 eV

  energy  without entropy=    -1436.35712060  energy(sigma->0) =    -1436.42477937
 
 d Force = 0.1575804E+00[ 0.306E-01, 0.285E+00]  d Energy = 0.1570146E+00 0.566E-03
 d Force =-0.8781381E+01[-0.107E+02,-0.687E+01]  d Ewald  =-0.8782889E+01 0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.458609  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.059921 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5438: real time    0.6523
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4635.84       4556.25

    ORTHCH:  cpu time    0.2644: real time    0.2644
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.2522: real time   15.6462


--------------------------------------- Iteration   3341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1143
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6832: real time    3.6835
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8874

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1572747E+00  (-0.4091334E-02)
 number of electron     895.9999567 magnetization 
 augmentation part      199.6192057 magnetization 

  free energy =  -0.143661586573E+04  energy without entropy=  -0.143650691702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0771
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.6688: real time    3.6692
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8076: real time    3.8420

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6274271E-02  (-0.6835454E-02)
 number of electron     895.9999567 magnetization 
 augmentation part      199.6128530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.2670  2.2670  1.9247  1.9247  1.3739  1.3739  1.1517  1.1517  1.1740  1.1564
  0.8476  0.8476  0.8975  0.8975  0.7851  0.6029  0.6029  0.5016  0.5016  0.3015
  0.3015  0.2547  0.2547  0.5478  0.5478  0.4279  0.4279  0.4077  0.4077  0.4779
  0.4779  0.4079  0.4079  0.3536  0.4480  0.3805  0.3988  0.4208

  free energy =  -0.143662214000E+04  energy without entropy=  -0.143651300402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0703
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4176: real time    3.4178
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0084: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    3.5521: real time    3.5854

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2629547E-03  (-0.3864166E-03)
 number of electron     895.9999567 magnetization 
 augmentation part      199.6145393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.2694  2.2694  1.8877  1.8877  1.5545  1.3628  1.3628  1.1390  1.1390  0.9115
  0.9115  1.0103  0.8873  0.8873  0.7893  0.6296  0.6296  0.5446  0.5446  0.3906
  0.3906  0.5362  0.5362  0.2582  0.2582  0.3250  0.3250  0.4070  0.4070  0.5062
  0.5062  0.4313  0.4313  0.4027  0.4027  0.3565  0.4090  0.4037  0.4037

  free energy =  -0.143662240296E+04  energy without entropy=  -0.143651339899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3341(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0793
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1100: real time    2.1102
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1742: real time    2.2178

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1532847E-04  (-0.4138757E-04)
 number of electron     895.9999567 magnetization 
 augmentation part      199.6145393 magnetization 

  free energy =  -0.143662241829E+04  energy without entropy=  -0.143651332345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.90489-17136.91176-17104.20895  -182.76288  -501.35539  -182.87251
  Hartree  2453.44336  2554.44860  2625.50445  -164.99689  -475.50937  -176.29158
  E(xc)   -3989.58677 -3992.61999 -3987.41828     0.67104     0.20179    -1.80361
  Local    2589.90530  2290.02426  2173.54712   350.28167   986.13957   367.47931
  n-local -2665.95551 -2665.95551 -2665.95551     0.00000     0.00000     0.00000
  augment  1410.06825  1410.06825  1410.06825     0.00000     0.00000     0.00000
  Kinetic 10490.60463 10491.79345 10497.95868    -3.59445    -4.35990    -3.71536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.05711   -24.78418   -26.13572    -0.40150     5.11671     2.79624
  in kB     -26.32383   -17.60565   -18.56572    -0.28521     3.63470     1.98633
  external pressure =      -20.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.12 kB
  Total+kin.    -8.025      -0.267       1.932      -1.567       5.976       2.726


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62241829 eV

  energy  without entropy=    -1436.51332345  energy(sigma->0) =    -1436.58605334
 
 d Force = 0.1642145E+00[ 0.367E-01, 0.292E+00]  d Energy = 0.1638095E+00 0.405E-03
 d Force =-0.9157620E+01[-0.111E+02,-0.726E+01]  d Ewald  =-0.9159117E+01 0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1412


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.622418  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.223731 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5413: real time    0.6433
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4635.84       4561.31

    ORTHCH:  cpu time    0.2608: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3247: real time   15.7291


--------------------------------------- Iteration   3342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0934
    SETDIJ:  cpu time    0.0257: real time    0.0270
     EDDAV:  cpu time    3.7081: real time    3.7092
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8411: real time    3.8941

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1617784E+00  (-0.4256101E-02)
 number of electron     895.9999713 magnetization 
 augmentation part      199.6141887 magnetization 

  free energy =  -0.143678418133E+04  energy without entropy=  -0.143666948076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0569: real time    0.0830
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6706: real time    3.6709
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8217: real time    3.8489

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6851066E-02  (-0.7451039E-02)
 number of electron     895.9999713 magnetization 
 augmentation part      199.6116509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.2317  2.1466  1.7974  1.7974  1.5489  1.0922  1.0922  1.2135  1.2135  0.9899
  0.9899  0.9002  0.9002  0.7012  0.7012  0.5672  0.5672  0.5011  0.5011  0.4440
  0.4440  0.5323  0.5323  0.2385  0.2944  0.2944  0.2946  0.3704  0.3704  0.4526
  0.4526  0.3963  0.3963  0.3864  0.3864  0.3892

  free energy =  -0.143679103239E+04  energy without entropy=  -0.143667656500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1026
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4403: real time    3.4411
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5727: real time    3.6411

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2443425E-03  (-0.4178959E-03)
 number of electron     895.9999713 magnetization 
 augmentation part      199.6126453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.2827  2.1201  1.7723  1.7723  1.5228  1.4073  1.1165  1.1165  1.2217  1.2217
  0.8978  0.8978  0.9227  0.7028  0.7028  0.5543  0.5543  0.5867  0.5867  0.6191
  0.4380  0.4380  0.2515  0.2515  0.5228  0.4378  0.4378  0.3864  0.3864  0.3171
  0.3171  0.4724  0.3903  0.3903  0.3673  0.4024  0.3986

  free energy =  -0.143679127674E+04  energy without entropy=  -0.143667684510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3342(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0849
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2123: real time    2.2126
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2943: real time    2.3236

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.7244082E-05  (-0.5092241E-04)
 number of electron     895.9999713 magnetization 
 augmentation part      199.6126453 magnetization 

  free energy =  -0.143679128398E+04  energy without entropy=  -0.143667696396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.50420-17137.89982-17115.13856  -172.22858  -508.37329  -186.16502
  Hartree  2469.17659  2557.45058  2616.54179  -159.37046  -481.85078  -177.59593
  E(xc)   -3989.52514 -3992.49977 -3987.37349     0.83814     0.36822    -1.93188
  Local    2553.21231  2287.62769  2193.08539   333.89709   999.26047   372.19564
  n-local -2665.73432 -2665.73432 -2665.73432     0.00000     0.00000     0.00000
  augment  1410.09295  1410.09295  1410.09295     0.00000     0.00000     0.00000
  Kinetic 10489.85144 10491.43664 10498.12569    -3.65464    -4.57810    -3.34454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.06184   -25.15752   -26.03203    -0.51845     4.82652     3.15826
  in kB     -26.32718   -17.87085   -18.49206    -0.36828     3.42856     2.24350
  external pressure =      -20.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.18 kB
  Total+kin.    -8.035      -0.708       2.192      -1.641       5.755       2.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.79128398 eV

  energy  without entropy=    -1436.67696396  energy(sigma->0) =    -1436.75317731
 
 d Force = 0.1688159E+00[ 0.408E-01, 0.297E+00]  d Energy = 0.1688657E+00-0.498E-04
 d Force =-0.9481723E+01[-0.114E+02,-0.758E+01]  d Ewald  =-0.9483200E+01 0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1325


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.791284  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.392597 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5487: real time    0.7094
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4638.38       4562.58

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5115: real time   15.9581


--------------------------------------- Iteration   3343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0730
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7470: real time    3.7507
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    3.8791: real time    3.9186

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1625412E+00  (-0.5016498E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.6139010 magnetization 

  free energy =  -0.143695381789E+04  energy without entropy=  -0.143683709398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0811
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6652: real time    3.6655
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7948: real time    3.8410

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8297178E-02  (-0.9067907E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.6071059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2988  2.0743  2.0743  1.7052  1.7052  1.5418  1.2368  1.2368  1.0898  1.0898
  0.9985  0.9040  0.9040  0.7192  0.7192  0.6768  0.6768  0.5519  0.5519  0.6184
  0.4573  0.4573  0.5477  0.5477  0.2512  0.2512  0.5329  0.4459  0.4459  0.3117
  0.3117  0.4059  0.4059  0.3662  0.3662  0.4447  0.4231  0.3656  0.3856

  free energy =  -0.143696211507E+04  energy without entropy=  -0.143684526586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0723
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3870: real time    3.3873
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5183: real time    3.5544

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3403659E-03  (-0.5305393E-03)
 number of electron     895.9999919 magnetization 
 augmentation part      199.6080846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.1406  2.0521  1.6867  1.6867  1.6175  1.6175  1.2710  1.1515  1.1515  0.8545
  0.8545  0.8587  0.8587  0.9349  0.5464  0.5464  0.6473  0.6473  0.2282  0.2282
  0.3928  0.3928  0.4370  0.4370  0.5232  0.5232  0.3672  0.3672  0.3532  0.3634
  0.3968  0.3968  0.4120  0.5096  0.5096

  free energy =  -0.143696245543E+04  energy without entropy=  -0.143684542524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3343(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0731
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2335: real time    2.2337
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3086: real time    2.3353

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2410379E-04  (-0.6528828E-04)
 number of electron     895.9999919 magnetization 
 augmentation part      199.6080846 magnetization 

  free energy =  -0.143696247954E+04  energy without entropy=  -0.143684555386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.84269-17138.38847-17126.55072  -160.44842  -515.00346  -189.90225
  Hartree  2484.84174  2560.93720  2607.25324  -153.11540  -487.54564  -178.86000
  E(xc)   -3989.48978 -3992.37925 -3987.36683     1.00963     0.54104    -2.04946
  Local    2516.23904  2284.11245  2213.35193   315.68587  1011.20427   377.29051
  n-local -2665.48015 -2665.48015 -2665.48015     0.00000     0.00000     0.00000
  augment  1410.06313  1410.06313  1410.06313     0.00000     0.00000     0.00000
  Kinetic 10489.17429 10491.06091 10498.14374    -3.71943    -4.77260    -2.97285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.12591   -25.70566   -26.21715    -0.58775     4.42362     3.50595
  in kB     -26.37270   -18.26023   -18.62357    -0.41751     3.14236     2.49048
  external pressure =      -21.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.37 kB
  Total+kin.    -8.092      -1.273       2.249      -1.683       5.451       3.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.96247954 eV

  energy  without entropy=    -1436.84555386  energy(sigma->0) =    -1436.92350431
 
 d Force = 0.1712439E+00[ 0.427E-01, 0.300E+00]  d Energy = 0.1711956E+00 0.483E-04
 d Force =-0.9759393E+01[-0.117E+02,-0.787E+01]  d Ewald  =-0.9760837E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1196


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.962480  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.563792 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5406: real time    0.6395
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4635.28       4562.16

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4872: real time   15.8431


--------------------------------------- Iteration   3344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0851
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6980: real time    3.7017
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8303: real time    3.8796

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1614939E+00  (-0.4836388E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6024803 magnetization 

  free energy =  -0.143712394930E+04  energy without entropy=  -0.143700750681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0762
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6681: real time    3.6685
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0713: real time    0.0713
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8124: real time    3.8503

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8307934E-02  (-0.8970878E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6043414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.1904  2.0652  1.7224  1.7224  1.5970  1.5970  1.3174  1.2047  1.2047  0.8926
  0.8926  0.9756  0.9756  0.6774  0.6774  0.7718  0.5349  0.5349  0.5912  0.5912
  0.2474  0.2474  0.4021  0.4021  0.5499  0.5499  0.4600  0.4600  0.3612  0.3612
  0.3357  0.3821  0.3821  0.3915  0.4405  0.4405  0.4762

  free energy =  -0.143713225724E+04  energy without entropy=  -0.143701553798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0877
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.3888: real time    3.3892
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5342: real time    3.5726

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3787441E-03  (-0.5064638E-03)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6030708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.1902  2.0920  1.7260  1.7260  1.5755  1.5755  1.4470  1.2485  1.2485  0.8993
  0.8993  0.9708  0.9708  0.6972  0.6972  0.7727  0.5379  0.5379  0.5873  0.5873
  0.6014  0.6014  0.2330  0.2330  0.4108  0.4108  0.4095  0.4095  0.3502  0.3502
  0.4975  0.4975  0.3448  0.3448  0.4116  0.4116  0.4243  0.4243

  free energy =  -0.143713263598E+04  energy without entropy=  -0.143701634143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3344(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.1001
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.1505: real time    2.1508
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2428: real time    2.2783

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3003790E-04  (-0.5438731E-04)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6030708 magnetization 

  free energy =  -0.143713266602E+04  energy without entropy=  -0.143701621974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5685: real time    0.5688
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.16212-17138.13814-17138.47909  -147.53169  -521.21930  -194.03092
  Hartree  2500.31398  2565.74526  2597.23597  -146.02822  -492.43514  -180.22058
  E(xc)   -3989.45411 -3992.24160 -3987.36709     1.18208     0.71629    -2.15331
  Local    2479.46194  2278.46475  2234.97632   295.54187  1021.78958   382.80318
  n-local -2665.18555 -2665.18555 -2665.18555     0.00000     0.00000     0.00000
  augment  1410.05379  1410.05379  1410.05379     0.00000     0.00000     0.00000
  Kinetic 10488.60022 10490.72539 10497.95441    -3.76855    -4.94564    -2.62242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.00333   -26.20757   -26.44272    -0.60452     3.90579     3.77595
  in kB     -26.28562   -18.61676   -18.78381    -0.42942     2.77451     2.68227
  external pressure =      -21.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.51 kB
  Total+kin.    -8.024      -1.797       2.278      -1.689       5.063       3.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.13266602 eV

  energy  without entropy=    -1437.01621974  energy(sigma->0) =    -1437.09385059
 
 d Force = 0.1705863E+00[ 0.410E-01, 0.300E+00]  d Energy = 0.1701865E+00 0.400E-03
 d Force =-0.1000070E+02[-0.119E+02,-0.811E+01]  d Ewald  =-0.1000211E+02 0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1485


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.132666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.733979 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5457: real time    0.7393
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4634.58       4563.84

    ORTHCH:  cpu time    0.2642: real time    0.2642
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4044: real time   15.9141


--------------------------------------- Iteration   3345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0748
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7698: real time    3.7702
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9009: real time    3.9343

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1574463E+00  (-0.4672948E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.6034372 magnetization 

  free energy =  -0.143729008228E+04  energy without entropy=  -0.143717665408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0864
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6851: real time    3.6855
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8672

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7439231E-02  (-0.8078382E-02)
 number of electron     896.0000255 magnetization 
 augmentation part      199.5981369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.2131  2.1061  1.7874  1.7874  1.4010  1.4010  1.2870  1.2870  1.1037  1.1037
  0.9466  0.9466  0.7932  0.7932  0.5761  0.5761  0.6340  0.6340  0.6681  0.5001
  0.5001  0.2433  0.3844  0.3844  0.3735  0.3735  0.5092  0.5092  0.3040  0.3040
  0.3891  0.3891  0.3712  0.3712  0.4281

  free energy =  -0.143729752151E+04  energy without entropy=  -0.143718411104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0741
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4135: real time    3.4138
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5547: real time    3.5824

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3255764E-03  (-0.4617377E-03)
 number of electron     896.0000255 magnetization 
 augmentation part      199.5981434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2250  2.0813  1.8214  1.8214  1.5523  1.2963  1.2963  1.1569  1.1569  1.0963
  0.9680  0.9680  0.7995  0.7995  0.6406  0.6406  0.5624  0.5624  0.6703  0.5732
  0.5732  0.4372  0.4372  0.3680  0.3680  0.2447  0.3764  0.3764  0.4933  0.4933
  0.2980  0.2980  0.4144  0.4144  0.3711  0.3711

  free energy =  -0.143729784709E+04  energy without entropy=  -0.143718459679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3345(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0820
    SETDIJ:  cpu time    0.0256: real time    0.0274
     EDDAV:  cpu time    2.2071: real time    2.2074
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2711: real time    2.3192

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1427365E-04  (-0.5015722E-04)
 number of electron     896.0000255 magnetization 
 augmentation part      199.5981434 magnetization 

  free energy =  -0.143729786136E+04  energy without entropy=  -0.143718462688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5647: real time    0.5651
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.69590-17136.90563-17150.96436  -133.59969  -526.98836  -198.48422
  Hartree  2515.42792  2571.18252  2586.98773  -138.36993  -496.73474  -181.47058
  E(xc)   -3989.43009 -3992.09547 -3987.37752     1.35541     0.89430    -2.23823
  Local    2443.20379  2271.14161  2257.44098   273.85162  1031.25682   388.51499
  n-local -2664.84925 -2664.84925 -2664.84925     0.00000     0.00000     0.00000
  augment  1410.03974  1410.03974  1410.03974     0.00000     0.00000     0.00000
  Kinetic 10488.17327 10490.41555 10497.54749    -3.78900    -5.08540    -2.31974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.76201   -26.70241   -26.80668    -0.55159     3.34261     4.00221
  in kB     -26.11419   -18.96828   -19.04234    -0.39183     2.37445     2.84300
  external pressure =      -21.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.66 kB
  Total+kin.    -7.883      -2.305       2.203      -1.647       4.640       3.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.29786136 eV

  energy  without entropy=    -1437.18462688  energy(sigma->0) =    -1437.26011653
 
 d Force = 0.1657515E+00[ 0.348E-01, 0.297E+00]  d Energy = 0.1651953E+00 0.556E-03
 d Force =-0.1021244E+02[-0.121E+02,-0.832E+01]  d Ewald  =-0.1021378E+02 0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1421


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.297861  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.899174 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5246: real time    0.6965
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4632.89       4565.95

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5068: real time   15.9890


--------------------------------------- Iteration   3346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0706
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7529: real time    3.7532
       DOS:  cpu time    0.0018: real time    0.0032
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8813: real time    3.9143

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1481517E+00  (-0.4504472E-02)
 number of electron     896.0000275 magnetization 
 augmentation part      199.5970806 magnetization 

  free energy =  -0.143744599881E+04  energy without entropy=  -0.143733792789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1038
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6850: real time    3.6854
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8151: real time    3.8852

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7424227E-02  (-0.8028714E-02)
 number of electron     896.0000275 magnetization 
 augmentation part      199.5928642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.2411  2.0707  1.8923  1.8923  1.3792  1.3792  1.4183  1.0995  1.0995  1.1926
  1.1926  1.1055  0.7091  0.7091  0.7247  0.7247  0.5963  0.5963  0.6714  0.5884
  0.5884  0.4785  0.4785  0.3820  0.3820  0.3545  0.3545  0.5076  0.5076  0.2732
  0.2732  0.3112  0.3112  0.4199  0.4199  0.3852  0.3852  0.3374

  free energy =  -0.143745342304E+04  energy without entropy=  -0.143734523769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0715: real time    0.1050
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3898: real time    3.3903
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5533: real time    3.5890

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3542680E-03  (-0.4336929E-03)
 number of electron     896.0000275 magnetization 
 augmentation part      199.5943304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.2266  2.1243  1.9482  1.9482  1.4424  1.4424  1.3064  1.3064  1.1271  1.1271
  1.0581  1.0581  0.8507  0.8507  0.7636  0.7636  0.6777  0.6777  0.5489  0.5489
  0.6345  0.5277  0.5277  0.3654  0.3654  0.4958  0.4958  0.3914  0.3914  0.3254
  0.3254  0.2767  0.2767  0.4685  0.3057  0.3566  0.3566  0.3984  0.3984

  free energy =  -0.143745377731E+04  energy without entropy=  -0.143734553786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3346(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0820
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2625: real time    2.2627
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3439: real time    2.3710

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1399237E-04  (-0.5104544E-04)
 number of electron     896.0000275 magnetization 
 augmentation part      199.5943304 magnetization 

  free energy =  -0.143745379130E+04  energy without entropy=  -0.143734547039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0386: real time    0.0387
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.66649-17134.45452-17164.04583  -118.78327  -532.27275  -203.18265
  Hartree  2529.83764  2577.84612  2576.23999  -130.07197  -500.17872  -182.52029
  E(xc)   -3989.41500 -3991.94317 -3987.39415     1.52749     1.06933    -2.30626
  Local    2408.04507  2261.30336  2281.05189   250.66596  1039.28607   394.18942
  n-local -2664.42905 -2664.42905 -2664.42905     0.00000     0.00000     0.00000
  augment  1410.03202  1410.03202  1410.03202     0.00000     0.00000     0.00000
  Kinetic 10487.90505 10490.17146 10496.89064    -3.75738    -5.17330    -2.06428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.32224   -27.10525   -27.28596    -0.41917     2.73062     4.11593
  in kB     -25.80180   -19.25444   -19.38281    -0.29776     1.93972     2.92379
  external pressure =      -21.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.77 kB
  Total+kin.    -7.615      -2.729       2.039      -1.549       4.181       3.731


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45379130 eV

  energy  without entropy=    -1437.34547039  energy(sigma->0) =    -1437.41768433
 
 d Force = 0.1562315E+00[ 0.239E-01, 0.289E+00]  d Energy = 0.1559299E+00 0.302E-03
 d Force =-0.1039769E+02[-0.123E+02,-0.850E+01]  d Ewald  =-0.1039901E+02 0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1390


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.453791  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.055104 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5282: real time    0.6664
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4633.31       4567.64

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5324: real time   15.9879


--------------------------------------- Iteration   3347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1134
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7565: real time    3.7568
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8834: real time    3.9607

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1333174E+00  (-0.4840997E-02)
 number of electron     896.0000227 magnetization 
 augmentation part      199.5945142 magnetization 

  free energy =  -0.143758709472E+04  energy without entropy=  -0.143748389584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0706
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6223: real time    3.6228
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7513: real time    3.7859

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8179863E-02  (-0.8727203E-02)
 number of electron     896.0000227 magnetization 
 augmentation part      199.5888329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1669  2.1669  2.0253  2.0253  1.4574  1.2518  1.2518  1.0707  1.0707  0.9177
  0.9177  0.8592  0.7568  0.7568  0.7669  0.7669  0.5305  0.5305  0.6396  0.3953
  0.3953  0.2576  0.3395  0.3395  0.3322  0.3322  0.4026  0.4026  0.5065  0.4881
  0.4881  0.3749  0.3749  0.3831  0.3831  0.4336

  free energy =  -0.143759527458E+04  energy without entropy=  -0.143749248677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0802
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4928: real time    3.4948
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6256: real time    3.6702

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3321924E-03  (-0.5263357E-03)
 number of electron     896.0000227 magnetization 
 augmentation part      199.5911130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1631  2.1631  2.0281  2.0281  1.4680  1.1706  1.1706  1.2422  1.2422  0.9043
  0.9043  0.9587  0.7501  0.7501  0.7660  0.5602  0.5602  0.6363  0.6363  0.6038
  0.4980  0.4980  0.3907  0.3907  0.5056  0.2579  0.3228  0.3228  0.3399  0.3399
  0.3110  0.3110  0.4018  0.4018  0.4151  0.4151  0.3947

  free energy =  -0.143759560677E+04  energy without entropy=  -0.143749257780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3347(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3218: real time    2.3221
       DOS:  cpu time    0.0019: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3913: real time    2.4166

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2887648E-04  (-0.6174936E-04)
 number of electron     896.0000227 magnetization 
 augmentation part      199.5911130 magnetization 

  free energy =  -0.143759563565E+04  energy without entropy=  -0.143749260125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0620: real time    0.0621
    FORHAR:  cpu time    0.0408: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.27831-17130.56502-17177.76106  -103.21736  -537.03215  -208.03657
  Hartree  2544.18469  2585.76195  2564.70023  -121.24743  -502.99747  -183.54227
  E(xc)   -3989.40290 -3991.77823 -3987.40857     1.69628     1.23941    -2.34557
  Local    2373.54002  2248.79447  2306.20972   226.22926  1046.09093   399.97987
  n-local -2664.00065 -2664.00065 -2664.00065     0.00000     0.00000     0.00000
  augment  1410.05345  1410.05345  1410.05345     0.00000     0.00000     0.00000
  Kinetic 10487.81465 10489.97561 10496.00312    -3.65667    -5.19304    -1.90011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.72053   -27.38989   -27.83523    -0.19594     2.10768     4.15535
  in kB     -25.37437   -19.45664   -19.77298    -0.13919     1.49721     2.95179
  external pressure =      -21.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.83 kB
  Total+kin.    -7.245      -3.046       1.812      -1.385       3.712       3.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.59563565 eV

  energy  without entropy=    -1437.49260125  energy(sigma->0) =    -1437.56129085
 
 d Force = 0.1419614E+00[ 0.827E-02, 0.276E+00]  d Energy = 0.1418444E+00 0.117E-03
 d Force =-0.1056153E+02[-0.125E+02,-0.866E+01]  d Ewald  =-0.1056280E+02 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.595636  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.196948 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5363: real time    0.6366
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.55 KBytes
  max/ min on nodes  :       4634.44       4569.05

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6068: real time   15.9959


--------------------------------------- Iteration   3348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0829
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8144: real time    3.8154
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0645: real time    0.0647
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9479: real time    3.9938

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1133505E+00  (-0.6113226E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5941345 magnetization 

  free energy =  -0.143770895731E+04  energy without entropy=  -0.143761002062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6314: real time    3.6317
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.7923

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9621528E-02  (-0.1036603E-01)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5859745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2368  2.1220  2.0497  2.0497  1.4384  1.4384  1.1295  1.1295  1.1220  1.1220
  0.9409  0.9409  0.8348  0.8348  0.8007  0.8007  0.6917  0.6917  0.5388  0.5388
  0.3864  0.3864  0.5254  0.5254  0.2294  0.3150  0.3150  0.3843  0.3843  0.3354
  0.3354  0.3033  0.3033  0.5084  0.4082  0.4082  0.4585  0.4008  0.4008

  free energy =  -0.143771857883E+04  energy without entropy=  -0.143761960181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0670
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4278: real time    3.4282
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5571: real time    3.5902

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4219003E-03  (-0.5816215E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5872052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1067  2.1067  1.9016  1.5845  1.5845  1.1948  1.1948  1.0993  0.9759  0.9759
  0.8345  0.8345  0.8170  0.8170  0.6696  0.6696  0.3939  0.3939  0.5634  0.5634
  0.2186  0.4494  0.4494  0.5346  0.2807  0.4026  0.4026  0.3354  0.3354  0.3844
  0.3844  0.4102  0.4102  0.4223  0.3794

  free energy =  -0.143771900073E+04  energy without entropy=  -0.143762007368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3348(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0718
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3256: real time    2.3259
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3978: real time    2.4257

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2833425E-04  (-0.6632358E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5872052 magnetization 

  free energy =  -0.143771902907E+04  energy without entropy=  -0.143762005223E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.71487-17125.03538-17192.14627   -87.03910  -541.22316  -212.94853
  Hartree  2557.66357  2594.89804  2552.76400  -111.91896  -505.05691  -184.47598
  E(xc)   -3989.41459 -3991.62991 -3987.44690     1.86092     1.39801    -2.36184
  Local    2340.66241  2233.40243  2332.45628   200.67320  1051.47321   405.74255
  n-local -2663.51193 -2663.51193 -2663.51193     0.00000     0.00000     0.00000
  augment  1410.04910  1410.04910  1410.04910     0.00000     0.00000     0.00000
  Kinetic 10487.85531 10489.83459 10494.90726    -3.50632    -5.12266    -1.78976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.04248   -27.62453   -28.55993     0.06975     1.46850     4.16645
  in kB     -24.89271   -19.62331   -20.28778     0.04954     1.04316     2.95967
  external pressure =      -21.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.90 kB
  Total+kin.    -6.835      -3.299       1.444      -1.190       3.230       3.971


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.71902907 eV

  energy  without entropy=    -1437.62005223  energy(sigma->0) =    -1437.68603679
 
 d Force = 0.1235561E+00[-0.110E-01, 0.258E+00]  d Energy = 0.1233934E+00 0.163E-03
 d Force =-0.1070642E+02[-0.126E+02,-0.880E+01]  d Ewald  =-0.1070768E+02 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.719029  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.320342 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5327: real time    0.6959
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36840.38 KBytes
  max/ min on nodes  :       4634.44       4566.80

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6152: real time   16.0235


--------------------------------------- Iteration   3349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0878
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7606: real time    3.7611
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8878: real time    3.9398

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9303519E-01  (-0.4928427E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5859650 magnetization 

  free energy =  -0.143781203592E+04  energy without entropy=  -0.143771466044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0825
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6276: real time    3.6279
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7586: real time    3.8059

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7896664E-02  (-0.8568152E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5845692 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1206  2.1206  1.8666  1.5574  1.5574  1.2165  1.2165  1.2664  1.0138  1.0138
  0.8467  0.8467  0.4748  0.4748  0.8235  0.8235  0.7018  0.7018  0.5989  0.5989
  0.4467  0.4467  0.2241  0.5451  0.5270  0.3582  0.3582  0.2806  0.4177  0.4177
  0.3968  0.3968  0.3438  0.3438  0.4208  0.3426  0.3665

  free energy =  -0.143781993259E+04  energy without entropy=  -0.143772275354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0743
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.4681: real time    3.4684
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6080: real time    3.6368

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3552887E-03  (-0.4909791E-03)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5848185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.1355  2.1355  1.8650  1.6287  1.6287  1.2707  1.2707  0.8983  0.8983  1.0157
  1.0157  0.9665  0.9665  0.5663  0.5663  0.7161  0.7161  0.7285  0.6428  0.6428
  0.4198  0.4198  0.4708  0.4708  0.5042  0.2593  0.2593  0.3669  0.3669  0.4212
  0.4212  0.3343  0.3343  0.3806  0.3806  0.3426  0.4224  0.3923

  free energy =  -0.143782028787E+04  energy without entropy=  -0.143772299893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3349(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0685
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2089: real time    2.2091
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2803: real time    2.3051

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2955412E-04  (-0.5305696E-04)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5848185 magnetization 

  free energy =  -0.143782031743E+04  energy without entropy=  -0.143772311640E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.13723-17117.69612-17207.22890   -70.38259  -544.80028  -217.81602
  Hartree  2570.53823  2605.34158  2540.49131  -102.11551  -506.46482  -185.05062
  E(xc)   -3989.43558 -3991.48345 -3987.49034     2.02321     1.54352    -2.35346
  Local    2309.36491  2214.95925  2359.85787   174.19523  1055.52463   411.02378
  n-local -2663.05976 -2663.05976 -2663.05976     0.00000     0.00000     0.00000
  augment  1410.06116  1410.06116  1410.06116     0.00000     0.00000     0.00000
  Kinetic 10488.07400 10489.79094 10493.66860    -3.31349    -4.95325    -1.73893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.22575   -27.71787   -29.33154     0.40685     0.84980     4.06474
  in kB     -24.31254   -19.68962   -20.83590     0.28901     0.60366     2.88742
  external pressure =      -21.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.91 kB
  Total+kin.    -6.341      -3.421       1.022      -0.941       2.759       4.035


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.82031743 eV

  energy  without entropy=    -1437.72311640  energy(sigma->0) =    -1437.78791708
 
 d Force = 0.1017694E+00[-0.335E-01, 0.237E+00]  d Energy = 0.1012884E+00 0.481E-03
 d Force =-0.1083288E+02[-0.127E+02,-0.892E+01]  d Ewald  =-0.1083413E+02 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1423


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.820317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.421630 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5417: real time    0.6643
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4634.02       4570.45

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5047: real time   15.9067


--------------------------------------- Iteration   3350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0726
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7628: real time    3.7631
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8907: real time    3.9254

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6808343E-01  (-0.5142688E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.5891253 magnetization 

  free energy =  -0.143788837130E+04  energy without entropy=  -0.143779019508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0757
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6270: real time    3.6274
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.8000

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8289040E-02  (-0.8876547E-02)
 number of electron     896.0000009 magnetization 
 augmentation part      199.5835588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0978  2.0723  2.0723  1.6065  1.6065  1.3028  1.3028  1.1177  1.1177  0.9202
  0.9202  0.9333  0.6797  0.6797  0.4265  0.4265  0.6231  0.6231  0.6341  0.6341
  0.2230  0.4281  0.4281  0.3553  0.3553  0.2942  0.4464  0.4464  0.3642  0.3642
  0.3906  0.3906  0.3560  0.3560  0.3615

  free energy =  -0.143789666034E+04  energy without entropy=  -0.143779857857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0758
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4430: real time    3.4433
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5867: real time    3.6132

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4022932E-03  (-0.5131202E-03)
 number of electron     896.0000009 magnetization 
 augmentation part      199.5832286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1037  2.0657  2.0657  1.6464  1.5557  1.2559  1.2559  1.1023  1.1023  1.0987
  1.0987  0.9158  0.7073  0.7073  0.4761  0.4761  0.6052  0.6052  0.6284  0.6284
  0.4854  0.4854  0.2253  0.3954  0.3954  0.3563  0.3563  0.2913  0.3974  0.3974
  0.4436  0.4436  0.3596  0.3596  0.3510  0.3510

  free energy =  -0.143789706264E+04  energy without entropy=  -0.143779882351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3350(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0723
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2822: real time    2.2824
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3542: real time    2.3818

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1700617E-05  (-0.6046416E-04)
 number of electron     896.0000009 magnetization 
 augmentation part      199.5832286 magnetization 

  free energy =  -0.143789706434E+04  energy without entropy=  -0.143779879022E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0089
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.68208-17108.41034-17223.02751   -53.37781  -547.71683  -222.53236
  Hartree  2582.52278  2617.13269  2527.71121   -91.97324  -507.07119  -185.33224
  E(xc)   -3989.46836 -3991.34615 -3987.54291     2.18287     1.67377    -2.32494
  Local    2280.05693  2193.25088  2388.55563   147.06073  1058.06147   415.80573
  n-local -2662.66595 -2662.66595 -2662.66595     0.00000     0.00000     0.00000
  augment  1410.07417  1410.07417  1410.07417     0.00000     0.00000     0.00000
  Kinetic 10488.45810 10489.86840 10492.39178    -3.09999    -4.67833    -1.71826
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.33590   -27.72778   -30.13507     0.79257     0.26888     3.89793
  in kB     -23.68043   -19.69666   -21.40669     0.56301     0.19100     2.76892
  external pressure =      -21.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.90 kB
  Total+kin.    -5.807      -3.449       0.554      -0.655       2.313       4.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.89706434 eV

  energy  without entropy=    -1437.79879022  energy(sigma->0) =    -1437.86430630
 
 d Force = 0.7734142E-01[-0.583E-01, 0.213E+00]  d Energy = 0.7674691E-01 0.595E-03
 d Force =-0.1094097E+02[-0.129E+02,-0.902E+01]  d Ewald  =-0.1094221E+02 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1352


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.897064  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.498377 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5397: real time    0.6350
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4635.42       4573.83

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5554: real time   15.8939


--------------------------------------- Iteration   3351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1502
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7353: real time    3.7356
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8601: real time    3.9748

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4256341E-01  (-0.5630869E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.5874642 magnetization 

  free energy =  -0.143793962605E+04  energy without entropy=  -0.143783791293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0763
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6747: real time    3.6751
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    3.8175: real time    3.8483

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8466685E-02  (-0.9067112E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.5843541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.1632  2.0772  2.0772  1.6121  1.6121  1.4406  1.2853  1.2853  1.0752  1.0752
  1.0704  0.8359  0.8359  0.7754  0.7754  0.4701  0.4701  0.5575  0.5575  0.6049
  0.6049  0.2263  0.5517  0.4062  0.4062  0.4751  0.4751  0.3568  0.3568  0.2932
  0.3170  0.3170  0.3896  0.3896  0.3683  0.3683  0.3991  0.4282

  free energy =  -0.143794809273E+04  energy without entropy=  -0.143784644484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0750
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4128: real time    3.4131
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5550: real time    3.5845

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4135246E-03  (-0.4984331E-03)
 number of electron     896.0000020 magnetization 
 augmentation part      199.5843342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1845  2.0851  2.0851  1.6647  1.6647  1.4221  1.1735  1.1735  1.1730  1.0928
  1.0928  0.9145  0.9145  0.6453  0.6453  0.7599  0.7599  0.5111  0.5111  0.5924
  0.5924  0.4037  0.4037  0.5538  0.2263  0.4633  0.4633  0.3626  0.3626  0.4352
  0.4352  0.3723  0.3723  0.2828  0.3225  0.3225  0.4001  0.3706  0.3706

  free energy =  -0.143794850626E+04  energy without entropy=  -0.143784668556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3351(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0796
    SETDIJ:  cpu time    0.0252: real time    0.0264
     EDDAV:  cpu time    2.2187: real time    2.2189
       DOS:  cpu time    0.0019: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.2983: real time    2.3286

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4324166E-04  (-0.5365562E-04)
 number of electron     896.0000020 magnetization 
 augmentation part      199.5843342 magnetization 

  free energy =  -0.143794854950E+04  energy without entropy=  -0.143784680158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5679: real time    0.5681
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0634: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.46429-17097.07906-17239.54674   -36.14526  -549.92615  -226.98920
  Hartree  2593.31993  2630.19793  2514.96125   -81.78889  -507.14083  -185.31460
  E(xc)   -3989.51086 -3991.22109 -3987.60692     2.34054     1.78699    -2.27709
  Local    2253.20835  2168.35038  2418.05969   119.72151  1059.31706   419.99371
  n-local -2662.35423 -2662.35423 -2662.35423     0.00000     0.00000     0.00000
  augment  1410.10375  1410.10375  1410.10375     0.00000     0.00000     0.00000
  Kinetic 10488.97993 10490.05176 10491.10154    -2.91856    -4.29625    -1.70251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.34890   -27.58203   -30.91313     1.20934    -0.25918     3.71030
  in kB     -22.97931   -19.59312   -21.95939     0.85907    -0.18411     2.63564
  external pressure =      -21.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.82 kB
  Total+kin.    -5.215      -3.330       0.076      -0.343       1.903       4.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94854950 eV

  energy  without entropy=    -1437.84680158  energy(sigma->0) =    -1437.91463353
 
 d Force = 0.5185452E-01[-0.833E-01, 0.187E+00]  d Energy = 0.5148516E-01 0.369E-03
 d Force =-0.1102853E+02[-0.129E+02,-0.911E+01]  d Ewald  =-0.1102977E+02 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1373


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.948549  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.549862 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5298: real time    0.6518
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4632.61       4573.83

    ORTHCH:  cpu time    0.2912: real time    0.2912
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5163: real time   15.9643


--------------------------------------- Iteration   3352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0718
    SETDIJ:  cpu time    0.0298: real time    0.0301
     EDDAV:  cpu time    3.7566: real time    3.7570
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9268

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1731683E-01  (-0.5739121E-02)
 number of electron     895.9999969 magnetization 
 augmentation part      199.5906839 magnetization 

  free energy =  -0.143796582308E+04  energy without entropy=  -0.143785919493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0840
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6405: real time    3.6409
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7824: real time    3.8211

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8894035E-02  (-0.9512304E-02)
 number of electron     895.9999969 magnetization 
 augmentation part      199.5843213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1112  2.1112  1.7278  1.7278  1.4088  1.4088  1.2439  1.2439  1.0646  1.0646
  0.8211  0.8211  0.8873  0.8206  0.8206  0.5389  0.5389  0.5109  0.5109  0.5865
  0.5865  0.4219  0.4219  0.2426  0.2647  0.2647  0.4728  0.3525  0.3525  0.3786
  0.3786  0.4161  0.4161  0.3929  0.3929  0.3592

  free energy =  -0.143797471712E+04  energy without entropy=  -0.143786819044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0632: real time    0.0996
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    3.3855: real time    3.3859
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5440: real time    3.5818

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3956119E-03  (-0.5392148E-03)
 number of electron     895.9999969 magnetization 
 augmentation part      199.5850788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.1170  2.1170  1.6994  1.6994  1.5078  1.3932  1.2658  1.2658  1.0716  1.0716
  0.9629  0.7862  0.7862  0.7987  0.7987  0.5294  0.5294  0.6531  0.6531  0.5530
  0.5530  0.4293  0.4293  0.2353  0.2499  0.2712  0.3536  0.3536  0.4858  0.3635
  0.3635  0.4295  0.4295  0.4382  0.3835  0.3835  0.3588

  free energy =  -0.143797511273E+04  energy without entropy=  -0.143786849560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3352(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2075: real time    2.2078
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2847: real time    2.3109

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3252942E-04  (-0.6197935E-04)
 number of electron     895.9999969 magnetization 
 augmentation part      199.5850788 magnetization 

  free energy =  -0.143797514526E+04  energy without entropy=  -0.143786852461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.57622-17083.64613-17256.77460   -18.79649  -551.38406  -231.08002
  Hartree  2603.53220  2644.44112  2501.58415   -71.33880  -506.49302  -184.92118
  E(xc)   -3989.57357 -3991.12049 -3987.69568     2.49957     1.88125    -2.20804
  Local    2228.22762  2140.22302  2448.92016    92.07620  1059.10358   423.38642
  n-local -2662.13032 -2662.13032 -2662.13032     0.00000     0.00000     0.00000
  augment  1410.11354  1410.11354  1410.11354     0.00000     0.00000     0.00000
  Kinetic 10489.60053 10490.34454 10489.86345    -2.78874    -3.82738    -1.68039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.43769   -27.40620   -31.75079     1.65174    -0.71964     3.49678
  in kB     -22.33202   -19.46822   -22.55443     1.17333    -0.51120     2.48397
  external pressure =      -21.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.77 kB
  Total+kin.    -4.683      -3.153      -0.473      -0.008       1.537       4.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.97514526 eV

  energy  without entropy=    -1437.86852461  energy(sigma->0) =    -1437.93960504
 
 d Force = 0.2684912E-01[-0.108E+00, 0.161E+00]  d Energy = 0.2659576E-01 0.253E-03
 d Force =-0.1109203E+02[-0.130E+02,-0.917E+01]  d Ewald  =-0.1109327E+02 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.975145  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.576458 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5258: real time    0.6431
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4633.88       4577.34

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4454: real time   15.8198


--------------------------------------- Iteration   3353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0723
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7304: real time    3.7317
       DOS:  cpu time    0.0020: real time    0.0102
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8589: real time    3.9025

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6620643E-02  (-0.5632095E-02)
 number of electron     895.9999804 magnetization 
 augmentation part      199.5876643 magnetization 

  free energy =  -0.143796849209E+04  energy without entropy=  -0.143785703514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.1016
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.6167: real time    3.6171
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.8152

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9344291E-02  (-0.9953114E-02)
 number of electron     895.9999805 magnetization 
 augmentation part      199.5841504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.0961  2.0961  1.9193  1.6865  1.6865  1.2950  1.2950  1.2412  1.0652  1.0652
  1.0060  1.0060  0.9812  0.8063  0.8063  0.7105  0.7105  0.5576  0.5576  0.2353
  0.2353  0.4268  0.4268  0.5107  0.5107  0.2769  0.4097  0.4097  0.3553  0.3553
  0.5036  0.3423  0.3423  0.3943  0.3943  0.4477  0.4477  0.4341  0.4187

  free energy =  -0.143797783638E+04  energy without entropy=  -0.143786640949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0867
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4153: real time    3.4157
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5487: real time    3.6003

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4007829E-03  (-0.5359936E-03)
 number of electron     895.9999804 magnetization 
 augmentation part      199.5848194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1033  2.1033  1.9532  1.7740  1.7740  1.2088  1.2088  1.1406  1.1406  0.9816
  0.9816  0.6189  0.6189  0.7522  0.7522  0.6714  0.6714  0.5664  0.4792  0.4792
  0.4375  0.4375  0.4393  0.4393  0.3650  0.3650  0.2646  0.3457  0.3457  0.3094
  0.3424  0.3424  0.4310  0.3908  0.3908

  free energy =  -0.143797823716E+04  energy without entropy=  -0.143786692897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3353(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0742
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time    2.2578: real time    2.2580
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3321: real time    2.3595

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3335935E-04  (-0.6017139E-04)
 number of electron     895.9999804 magnetization 
 augmentation part      199.5848194 magnetization 

  free energy =  -0.143797827052E+04  energy without entropy=  -0.143786697628E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0359: real time    0.0360
    FORNL :  cpu time    0.5503: real time    0.5507
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.08618-17068.09714-17274.68097    -1.43386  -552.04972  -234.70189
  Hartree  2612.59977  2659.81506  2488.17725   -60.69685  -505.06168  -184.11665
  E(xc)   -3989.65517 -3991.04600 -3987.81266     2.65995     1.95041    -2.12334
  Local    2205.75992  2108.96310  2480.52360    64.28920  1057.27124   425.83141
  n-local -2662.04644 -2662.04644 -2662.04644     0.00000     0.00000     0.00000
  augment  1410.10430  1410.10430  1410.10430     0.00000     0.00000     0.00000
  Kinetic 10490.29670 10490.75268 10488.69894    -2.73281    -3.26388    -1.63349
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.65857   -27.18590   -32.66745     2.08564    -1.15363     3.25603
  in kB     -21.77856   -19.31173   -23.20559     1.48155    -0.81949     2.31295
  external pressure =      -21.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.76 kB
  Total+kin.    -4.250      -2.907      -1.111       0.324       1.188       4.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.97827052 eV

  energy  without entropy=    -1437.86697628  energy(sigma->0) =    -1437.94117244
 
 d Force = 0.3619254E-02[-0.129E+00, 0.137E+00]  d Energy = 0.3125261E-02 0.494E-03
 d Force =-0.1113161E+02[-0.131E+02,-0.920E+01]  d Ewald  =-0.1113286E+02 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.978271  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.579583 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5276: real time    0.6607
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4632.47       4574.53

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4462: real time   15.8499


--------------------------------------- Iteration   3354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0793
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7904: real time    3.7908
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9203: real time    3.9627

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2802495E-01  (-0.6665807E-02)
 number of electron     895.9999688 magnetization 
 augmentation part      199.5898301 magnetization 

  free energy =  -0.143795021221E+04  energy without entropy=  -0.143783515715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    1.0090
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6051: real time    3.6055
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7370: real time    4.7111

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9431107E-02  (-0.1013559E-01)
 number of electron     895.9999688 magnetization 
 augmentation part      199.5887428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.1685  2.1685  1.9433  1.7101  1.7101  1.2463  1.2463  1.2019  1.2019  0.9692
  0.9692  0.8297  0.8297  0.7374  0.7374  0.5937  0.5937  0.5561  0.5561  0.4864
  0.4864  0.5192  0.5192  0.4184  0.4184  0.3745  0.3745  0.3712  0.3712  0.2777
  0.2931  0.4312  0.3498  0.3498  0.3946  0.3946  0.3499

  free energy =  -0.143795964332E+04  energy without entropy=  -0.143784473556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0730
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4578: real time    3.4581
       DOS:  cpu time    0.0020: real time    0.1653
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5915: real time    3.7895

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4137819E-03  (-0.5788245E-03)
 number of electron     895.9999688 magnetization 
 augmentation part      199.5864621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.2170  2.2170  1.9538  1.7173  1.7173  1.2519  1.2519  1.2073  1.2073  0.9808
  0.9808  0.7887  0.7887  0.8270  0.8270  0.6364  0.6364  0.5678  0.5678  0.4529
  0.4529  0.5151  0.5151  0.3271  0.3271  0.4086  0.4086  0.2778  0.3979  0.3979
  0.3142  0.4479  0.3470  0.3470  0.4057  0.4057  0.3751  0.3751

  free energy =  -0.143796005710E+04  energy without entropy=  -0.143784527526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3354(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.6585
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2640: real time    2.2643
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3327: real time    2.9498

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2269870E-04  (-0.6205462E-04)
 number of electron     895.9999688 magnetization 
 augmentation part      199.5864621 magnetization 

  free energy =  -0.143796007980E+04  energy without entropy=  -0.143784537604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0362: real time    0.0361
    FORNL :  cpu time    0.5676: real time    0.5678
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.04031-17050.46266-17293.21353    15.85034  -551.88685  -237.75785
  Hartree  2620.37902  2676.71390  2474.52107   -49.99561  -503.07979  -182.72563
  E(xc)   -3989.74662 -3990.99393 -3987.95175     2.81205     2.00273    -2.02656
  Local    2186.05164  2074.16047  2513.06260    36.55882  1054.10823   427.03272
  n-local -2662.10381 -2662.10381 -2662.10381     0.00000     0.00000     0.00000
  augment  1410.07794  1410.07794  1410.07794     0.00000     0.00000     0.00000
  Kinetic 10491.08468 10491.30436 10487.71400    -2.71562    -2.65561    -1.53296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.92894   -26.93520   -33.52496     2.50999    -1.51129     2.98972
  in kB     -21.26027   -19.13364   -23.81473     1.78299    -1.07355     2.12377
  external pressure =      -21.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.73 kB
  Total+kin.    -3.851      -2.606      -1.739       0.655       0.892       4.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.96007980 eV

  energy  without entropy=    -1437.84537604  energy(sigma->0) =    -1437.92184521
 
 d Force =-0.1735054E-01[-0.149E+00, 0.115E+00]  d Energy =-0.1819072E-01 0.840E-03
 d Force =-0.1114658E+02[-0.131E+02,-0.921E+01]  d Ewald  =-0.1114783E+02 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.960080  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.561392 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5311: real time    0.6204
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4629.52       4577.20

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5347: real time   17.5579


--------------------------------------- Iteration   3355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0710
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7643: real time    3.7648
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0630
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8980: real time    3.9294

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4774528E-01  (-0.7427134E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5926033 magnetization 

  free energy =  -0.143791231183E+04  energy without entropy=  -0.143779588611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0720
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6117: real time    3.6121
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7531: real time    3.7799

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1015661E-01  (-0.1084855E-01)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5920466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.2123  2.2123  1.8393  1.8393  1.7789  1.3583  1.0188  1.0188  1.0607  1.0607
  0.9160  0.9160  0.6555  0.6555  0.1401  0.6814  0.4542  0.4542  0.6137  0.6137
  0.4553  0.4553  0.3535  0.3535  0.5035  0.4478  0.4478  0.3150  0.3150  0.3090
  0.4409  0.3775  0.3775  0.4103  0.3319

  free energy =  -0.143792246843E+04  energy without entropy=  -0.143780584889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0729
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4310: real time    3.4314
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5640: real time    3.6009

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4930193E-03  (-0.6150806E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5915231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2063  2.2063  1.8265  1.8265  1.8045  1.4158  1.0065  1.0065  1.0687  1.0687
  0.9136  0.9136  0.6851  0.6851  0.1375  0.6181  0.6181  0.6582  0.4588  0.4588
  0.5620  0.3798  0.3798  0.4414  0.4414  0.3194  0.3194  0.4472  0.4472  0.3043
  0.4261  0.4022  0.4022  0.3962  0.3962  0.3355

  free energy =  -0.143792296145E+04  energy without entropy=  -0.143780664969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3355(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0878
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.3029: real time    2.3031
       DOS:  cpu time    0.0021: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    2.3666: real time    2.4193

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3615164E-04  (-0.7100558E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5915231 magnetization 

  free energy =  -0.143792299760E+04  energy without entropy=  -0.143780650469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0566
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5677: real time    0.5679
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0646: real time    0.0646
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17099.46283-17030.81222-17312.30259    32.97347  -550.86600  -240.15954
  Hartree  2627.35251  2694.90942  2460.57316   -39.38263  -500.38444  -181.05844
  E(xc)   -3989.83343 -3990.95402 -3988.09386     2.95850     2.03343    -1.91801
  Local    2168.76166  2036.25618  2546.59356     9.14986  1049.40965   427.27342
  n-local -2662.34681 -2662.34681 -2662.34681     0.00000     0.00000     0.00000
  augment  1410.08870  1410.08870  1410.08870     0.00000     0.00000     0.00000
  Kinetic 10491.94678 10491.98327 10486.91237    -2.74606    -2.01717    -1.38141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.12489   -26.50696   -34.20693     2.95314    -1.82453     2.75603
  in kB     -20.68911   -18.82944   -24.29918     2.09778    -1.29607     1.95777
  external pressure =      -21.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.61 kB
  Total+kin.    -3.396      -2.147      -2.276       1.004       0.627       4.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92299760 eV

  energy  without entropy=    -1437.80650469  energy(sigma->0) =    -1437.88416663
 
 d Force =-0.3638978E-01[-0.168E+00, 0.948E-01]  d Energy =-0.3708220E-01 0.692E-03
 d Force =-0.1113781E+02[-0.131E+02,-0.920E+01]  d Ewald  =-0.1113903E+02 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1430


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.922998  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.524310 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.6011
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4629.09       4574.95

    ORTHCH:  cpu time    0.2511: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5446: real time   15.9096


--------------------------------------- Iteration   3356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0893
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.7388: real time    3.7391
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.9203

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6538493E-01  (-0.8552700E-02)
 number of electron     895.9999852 magnetization 
 augmentation part      199.6014241 magnetization 

  free energy =  -0.143785757652E+04  energy without entropy=  -0.143774062725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0783
    SETDIJ:  cpu time    0.0240: real time    0.0250
     EDDAV:  cpu time    3.6208: real time    3.6212
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7526: real time    3.7950

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1096175E-01  (-0.1160340E-01)
 number of electron     895.9999852 magnetization 
 augmentation part      199.5972300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2540  2.2540  1.8192  1.8192  1.6420  1.6420  1.0441  1.0441  0.9415  0.9415
  1.0709  0.9690  0.9690  0.8194  0.8194  0.6760  0.6760  0.1946  0.4284  0.4284
  0.4680  0.4680  0.5737  0.4579  0.4579  0.3130  0.3130  0.3660  0.3660  0.4880
  0.4565  0.4565  0.3105  0.4161  0.4161  0.3480  0.3480  0.3814

  free energy =  -0.143786853827E+04  energy without entropy=  -0.143775172197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0841
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4126: real time    3.4130
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5465: real time    3.5940

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4908731E-03  (-0.6260702E-03)
 number of electron     895.9999852 magnetization 
 augmentation part      199.5986174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.2713  2.2713  1.8493  1.8493  1.6218  1.6218  1.1492  1.0939  1.0939  0.9474
  0.9474  1.0088  1.0088  0.8093  0.8093  0.6883  0.6883  0.5227  0.5227  0.5972
  0.4305  0.4305  0.1947  0.5144  0.5144  0.4395  0.4395  0.2681  0.2681  0.4420
  0.4420  0.3890  0.3890  0.3776  0.3776  0.3267  0.3448  0.3794  0.4111

  free energy =  -0.143786902914E+04  energy without entropy=  -0.143775238165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3356(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0706
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.2991: real time    2.2993
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3637: real time    2.3978

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5041969E-04  (-0.6951199E-04)
 number of electron     895.9999852 magnetization 
 augmentation part      199.5986174 magnetization 

  free energy =  -0.143786907956E+04  energy without entropy=  -0.143775236598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.35577-17009.25754-17331.85627    49.86159  -548.96759  -241.82955
  Hartree  2633.53639  2714.43758  2446.43722   -28.88086  -496.92291  -178.72033
  E(xc)   -3989.90497 -3990.91852 -3988.23518     3.09520     2.04362    -1.79941
  Local    2153.83196  1995.23190  2580.83454   -17.87252  1043.12500   426.02006
  n-local -2662.74944 -2662.74944 -2662.74944     0.00000     0.00000     0.00000
  augment  1410.13817  1410.13817  1410.13817     0.00000     0.00000     0.00000
  Kinetic 10492.91132 10492.78045 10486.36330    -2.79752    -1.37800    -1.16698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.22382   -25.96888   -34.69914     3.40590    -2.09988     2.50381
  in kB     -20.04902   -18.44720   -24.64882     2.41941    -1.49167     1.77860
  external pressure =      -21.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.39 kB
  Total+kin.    -2.865      -1.583      -2.712       1.365       0.388       4.271


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.86907956 eV

  energy  without entropy=    -1437.75236598  energy(sigma->0) =    -1437.83017503
 
 d Force =-0.5359144E-01[-0.184E+00, 0.768E-01]  d Energy =-0.5391804E-01 0.327E-03
 d Force =-0.1110648E+02[-0.130E+02,-0.916E+01]  d Ewald  =-0.1110768E+02 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.869080  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.470392 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5325: real time    0.6482
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4629.38       4576.78

    ORTHCH:  cpu time    0.2509: real time    0.2509
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4824: real time   15.9022


--------------------------------------- Iteration   3357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0789
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.8198: real time    3.8202
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9525: real time    3.9910

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.7998931E-01  (-0.8821567E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6104904 magnetization 

  free energy =  -0.143778903983E+04  energy without entropy=  -0.143767322565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0861
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6191: real time    3.6194
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7618: real time    3.8018

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1077906E-01  (-0.1160910E-01)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6064076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1181  2.1181  1.7600  1.7600  1.6611  1.4765  1.4765  1.1369  1.1369  0.8912
  0.8912  0.8830  0.8830  0.7270  0.7270  0.6286  0.6286  0.5406  0.5406  0.4364
  0.4364  0.4405  0.4405  0.2573  0.2573  0.2667  0.3865  0.3865  0.4504  0.4504
  0.3261  0.3543  0.3543  0.3909  0.3759  0.3759

  free energy =  -0.143779981889E+04  energy without entropy=  -0.143768367100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0668
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5180: real time    3.5184
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6505: real time    3.6812

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4647009E-03  (-0.6709686E-03)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6053789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.1992  1.9666  1.9666  1.5874  1.5874  1.6005  1.6005  1.3116  0.8680  0.8680
  0.9347  0.9347  0.8999  0.7481  0.7481  0.7309  0.7309  0.5012  0.5012  0.4639
  0.4639  0.2586  0.2586  0.4236  0.4236  0.3697  0.3697  0.2752  0.4654  0.4654
  0.3955  0.3955  0.3577  0.3577  0.3417  0.4256  0.3802

  free energy =  -0.143780028359E+04  energy without entropy=  -0.143768429047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3357(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0657
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3800: real time    2.3803
       DOS:  cpu time    0.0022: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.4440: real time    2.4752

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1067558E-04  (-0.8916107E-04)
 number of electron     895.9999961 magnetization 
 augmentation part      199.6053789 magnetization 

  free energy =  -0.143780029427E+04  energy without entropy=  -0.143768411357E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5609: real time    0.5610
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0407: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.70196-16985.94762-17351.76536    66.44794  -546.17860  -242.70202
  Hartree  2638.46863  2734.38508  2432.51103   -18.44264  -493.00411  -176.04757
  E(xc)   -3989.98980 -3990.90976 -3988.40469     3.21189     2.03947    -1.66837
  Local    2141.59066  1952.13103  2615.21130   -44.54306  1035.62978   423.60959
  n-local -2663.30853 -2663.30853 -2663.30853     0.00000     0.00000     0.00000
  augment  1410.15766  1410.15766  1410.15766     0.00000     0.00000     0.00000
  Kinetic 10493.92653 10493.59505 10486.02606    -2.82131    -0.79476    -0.89658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.48829   -25.52857   -35.20400     3.85281    -2.30821     2.29504
  in kB     -19.52653   -18.13443   -25.00745     2.73688    -1.63966     1.63030
  external pressure =      -20.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.23 kB
  Total+kin.    -2.439      -1.065      -3.190       1.728       0.197       4.329


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.80029427 eV

  energy  without entropy=    -1437.68411357  energy(sigma->0) =    -1437.76156737
 
 d Force =-0.6883744E-01[-0.198E+00, 0.608E-01]  d Energy =-0.6878529E-01-0.521E-04
 d Force =-0.1105345E+02[-0.130E+02,-0.911E+01]  d Ewald  =-0.1105457E+02 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1743


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.800294  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.401607 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5345: real time    0.6958
    FEWALD:  cpu time    0.0079: real time    0.0082

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4629.66       4582.41

    ORTHCH:  cpu time    0.2567: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7948: real time   16.2488


--------------------------------------- Iteration   3358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0944
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.8337: real time    3.8342
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9678: real time    4.0225

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.9347520E-01  (-0.8032471E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6147500 magnetization 

  free energy =  -0.143770680839E+04  energy without entropy=  -0.143759126910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0831
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6046: real time    3.6050
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7394: real time    3.7852

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1011897E-01  (-0.1077817E-01)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6111444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1879  1.9906  1.9906  1.7462  1.7462  1.7303  1.4385  1.4385  1.0460  1.0075
  1.0075  0.8367  0.8367  0.8832  0.7809  0.7809  0.7269  0.5798  0.4180  0.4180
  0.4898  0.4898  0.4842  0.4842  0.2435  0.2750  0.2750  0.3224  0.3224  0.3724
  0.3724  0.4679  0.4679  0.3390  0.4240  0.4240  0.4303  0.3895  0.3667

  free energy =  -0.143771692736E+04  energy without entropy=  -0.143760180388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4747: real time    3.4751
       DOS:  cpu time    0.0023: real time    0.0053
    CHARGE:  cpu time    0.0590: real time    0.0602
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6157: real time    3.6424

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4447276E-03  (-0.6217498E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6100476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.1110  2.1110  1.8513  1.8513  1.6014  1.6014  1.5399  1.1796  1.1796  1.0079
  0.7560  0.7560  0.6167  0.6167  0.6820  0.6820  0.4177  0.4177  0.2327  0.5841
  0.5841  0.4469  0.4469  0.2861  0.2861  0.3466  0.3466  0.4725  0.4725  0.3266
  0.3736  0.3893  0.3893  0.4313  0.4313

  free energy =  -0.143771737209E+04  energy without entropy=  -0.143760219337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3358(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0862
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.3142: real time    2.3146
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3775: real time    2.4276

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3584784E-04  (-0.7223113E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.6100476 magnetization 

  free energy =  -0.143771740794E+04  energy without entropy=  -0.143760226761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.2045: real time    0.2046
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.46142-16961.06607-17371.90310    82.67195  -542.49722  -242.72747
  Hartree  2642.57864  2754.97466  2418.88811    -8.25978  -488.36097  -172.97310
  E(xc)   -3990.09382 -3990.92664 -3988.60834     3.31125     2.02091    -1.52841
  Local    2131.53941  1906.90339  2649.47151   -70.60821  1026.66047   419.89698
  n-local -2663.93802 -2663.93802 -2663.93802     0.00000     0.00000     0.00000
  augment  1410.11912  1410.11912  1410.11912     0.00000     0.00000     0.00000
  Kinetic 10494.95315 10494.35952 10485.88633    -2.80933    -0.31031    -0.57028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.93440   -25.20553   -35.71587     4.30589    -2.48712     2.09772
  in kB     -19.13307   -17.90495   -25.37106     3.05872    -1.76674     1.49013
  external pressure =      -20.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.15 kB
  Total+kin.    -2.126      -0.614      -3.705       2.100       0.029       4.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.71740794 eV

  energy  without entropy=    -1437.60226761  energy(sigma->0) =    -1437.67902783
 
 d Force =-0.8262441E-01[-0.212E+00, 0.466E-01]  d Energy =-0.8288633E-01 0.262E-03
 d Force =-0.1098330E+02[-0.129E+02,-0.903E+01]  d Ewald  =-0.1098432E+02 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.717408  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.318721 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5307: real time    0.6019
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4629.52       4582.12

    ORTHCH:  cpu time    0.2533: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6649: real time   16.0404


--------------------------------------- Iteration   3359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1041
    SETDIJ:  cpu time    0.0239: real time    0.0244
     EDDAV:  cpu time    3.7978: real time    3.8000
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    3.9959

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1069717E+00  (-0.7435145E-02)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6156461 magnetization 

  free energy =  -0.143761040038E+04  energy without entropy=  -0.143749552806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0754
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5995: real time    3.5999
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0603
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7322: real time    3.7718

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1008127E-01  (-0.1070488E-01)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6151335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1729  1.9687  1.9687  1.7653  1.6164  1.6164  1.5746  1.2916  1.2916  1.0293
  0.8364  0.8364  0.6110  0.6110  0.7050  0.6255  0.6255  0.6361  0.4809  0.4809
  0.4353  0.4353  0.2492  0.2825  0.2825  0.4766  0.4766  0.3971  0.3971  0.3182
  0.3606  0.3606  0.4301  0.4301  0.4327  0.3805  0.3805

  free energy =  -0.143762048165E+04  energy without entropy=  -0.143750589223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0789
    SETDIJ:  cpu time    0.0246: real time    0.0258
     EDDAV:  cpu time    3.5172: real time    3.5181
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6636: real time    3.6926

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4614395E-03  (-0.6013136E-03)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6162444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.2077  1.9782  1.9782  1.8009  1.5911  1.5911  1.5066  1.2960  1.2960  1.0314
  0.8844  0.8844  0.6924  0.6924  0.7024  0.6105  0.6105  0.4315  0.4315  0.4744
  0.4744  0.5713  0.5713  0.5052  0.5052  0.4066  0.4066  0.2506  0.2830  0.2830
  0.4246  0.4246  0.3102  0.3463  0.3770  0.3770  0.3988  0.3988

  free energy =  -0.143762094309E+04  energy without entropy=  -0.143750597135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3359(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.1006
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3227: real time    2.3230
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3938: real time    2.4511

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2524897E-04  (-0.6774603E-04)
 number of electron     895.9999798 magnetization 
 augmentation part      199.6162444 magnetization 

  free energy =  -0.143762096834E+04  energy without entropy=  -0.143750629160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.57424-16934.82853-17392.12582    98.47776  -537.93083  -241.87059
  Hartree  2645.67409  2776.26977  2405.11791     1.83563  -483.15004  -169.25442
  E(xc)   -3990.19388 -3990.94994 -3988.81513     3.38913     1.99137    -1.37760
  Local    2123.87327  1859.68183  2683.95819   -96.17889  1016.39136   414.60752
  n-local -2664.71536 -2664.71536 -2664.71536     0.00000     0.00000     0.00000
  augment  1410.08714  1410.08714  1410.08714     0.00000     0.00000     0.00000
  Kinetic 10496.08097 10495.12319 10486.01991    -2.73360     0.06744    -0.19939
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.39950   -24.96339   -36.10463     4.79004    -2.63070     1.90552
  in kB     -18.75310   -17.73295   -25.64722     3.40264    -1.86874     1.35360
  external pressure =      -20.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.06 kB
  Total+kin.    -1.807      -0.208      -4.164       2.499      -0.111       4.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.62096834 eV

  energy  without entropy=    -1437.50629160  energy(sigma->0) =    -1437.58274276
 
 d Force =-0.9590199E-01[-0.225E+00, 0.334E-01]  d Energy =-0.9643960E-01 0.538E-03
 d Force =-0.1090106E+02[-0.129E+02,-0.895E+01]  d Ewald  =-0.1090195E+02 0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0883: real time    0.1191


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.620968  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.222281 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5293: real time    0.6541
    FEWALD:  cpu time    0.0078: real time    0.0092

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4625.72       4584.94

    ORTHCH:  cpu time    0.2523: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6717: real time   16.1132


--------------------------------------- Iteration   3360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1374
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7598: real time    3.7603
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8934: real time    3.9911

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1203359E+00  (-0.7180604E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6268803 magnetization 

  free energy =  -0.143750060717E+04  energy without entropy=  -0.143738568482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0712
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5819: real time    3.5823
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7144: real time    3.7495

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1028535E-01  (-0.1091087E-01)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6222001 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1789  2.1789  1.8115  1.8115  1.4747  1.4747  1.2211  1.2211  1.0095  1.0095
  0.9128  0.9128  0.6923  0.6923  0.6087  0.6087  0.4626  0.4626  0.1997  0.4438
  0.4438  0.2613  0.5236  0.5236  0.3454  0.3454  0.4150  0.4150  0.3989  0.3989
  0.4217  0.4217  0.3768  0.3768  0.3883

  free energy =  -0.143751089253E+04  energy without entropy=  -0.143739583100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0771
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4952: real time    3.4956
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6270: real time    3.6681

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4857652E-03  (-0.6024806E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6249904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1880  2.1880  1.8615  1.8615  1.4411  1.4411  1.2098  1.2098  1.0571  1.0571
  0.9760  0.8261  0.8261  0.6351  0.6351  0.6931  0.6931  0.4588  0.4588  0.2038
  0.5454  0.5454  0.4407  0.4407  0.2552  0.3966  0.3966  0.3450  0.3450  0.3903
  0.3903  0.4191  0.4191  0.3834  0.3834  0.3885

  free energy =  -0.143751137829E+04  energy without entropy=  -0.143739623065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3360(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0690
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3676: real time    2.3679
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4311: real time    2.4645

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4553262E-04  (-0.7171232E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.6249904 magnetization 

  free energy =  -0.143751142383E+04  energy without entropy=  -0.143739628542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17067.96461-16907.47400-17412.28020   113.81480  -532.49429  -240.11225
  Hartree  2647.46060  2798.35054  2391.79364    11.47536  -477.28249  -165.33852
  E(xc)   -3990.28931 -3990.97767 -3989.01858     3.44144     1.95855    -1.22348
  Local    2118.91567  1810.69985  2717.97783  -120.83898  1004.78382   408.19989
  n-local -2665.61439 -2665.61439 -2665.61439     0.00000     0.00000     0.00000
  augment  1410.06823  1410.06823  1410.06823     0.00000     0.00000     0.00000
  Kinetic 10497.26599 10495.86990 10486.39313    -2.57836     0.28943     0.21605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.78929   -24.70902   -36.31181     5.31426    -2.74497     1.74170
  in kB     -18.31963   -17.55226   -25.79440     3.77503    -1.94991     1.23723
  external pressure =      -20.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.91 kB
  Total+kin.    -1.411       0.212      -4.522       2.931      -0.226       4.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.51142383 eV

  energy  without entropy=    -1437.39628542  energy(sigma->0) =    -1437.47304436
 
 d Force =-0.1090852E+00[-0.238E+00, 0.203E-01]  d Energy =-0.1095445E+00 0.459E-03
 d Force =-0.1080865E+02[-0.128E+02,-0.885E+01]  d Ewald  =-0.1080940E+02 0.756E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.511424  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.112736 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    0.6654
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4627.69       4585.92

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6346: real time   16.0725


--------------------------------------- Iteration   3361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7994: real time    3.7998
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9344: real time    3.9611

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1348639E+00  (-0.8625408E-02)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6352644 magnetization 

  free energy =  -0.143737651442E+04  energy without entropy=  -0.143725974429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5978: real time    3.5982
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0647
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7284: real time    3.7686

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1153740E-01  (-0.1211734E-01)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6310383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2708  2.0964  2.0964  1.5368  1.5368  1.4707  1.2297  1.1864  1.1864  1.0537
  1.0537  0.9540  0.9540  0.7244  0.7244  0.6499  0.6499  0.4629  0.4629  0.2035
  0.4336  0.4336  0.2630  0.5487  0.3824  0.3824  0.4748  0.4748  0.4074  0.4074
  0.3789  0.3789  0.3511  0.3511  0.4758  0.3912  0.4497  0.4354

  free energy =  -0.143738805182E+04  energy without entropy=  -0.143727153768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0784
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4474: real time    3.4512
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5808: real time    3.6262

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5071705E-03  (-0.6365002E-03)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6324769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2569  2.0922  2.0922  1.8733  1.4975  1.4975  1.2074  1.2074  1.2000  1.0192
  1.0192  0.9681  0.9681  0.7249  0.7249  0.6517  0.6517  0.1557  0.4686  0.4686
  0.5459  0.5459  0.4663  0.4663  0.5563  0.3570  0.3570  0.2740  0.4757  0.4757
  0.3030  0.4134  0.4134  0.4119  0.4119  0.3432  0.3432  0.3887  0.3887

  free energy =  -0.143738855899E+04  energy without entropy=  -0.143727217715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3361(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0873
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3291: real time    2.3295
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4161: real time    2.4452

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3364019E-04  (-0.6901641E-04)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6324769 magnetization 

  free energy =  -0.143738859263E+04  energy without entropy=  -0.143727213616E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.54308-16879.26384-17432.20161   128.63416  -526.21144  -237.45149
  Hartree  2648.87504  2820.76865  2378.96974    20.94266  -470.97097  -160.99038
  E(xc)   -3990.37948 -3991.00597 -3989.22037     3.46999     1.91817    -1.06560
  Local    2115.56274  1760.62632  2751.27029  -144.84593   992.08280   400.42111
  n-local -2666.59914 -2666.59914 -2666.59914     0.00000     0.00000     0.00000
  augment  1410.05575  1410.05575  1410.05575     0.00000     0.00000     0.00000
  Kinetic 10498.50148 10496.57320 10486.99579    -2.34280     0.35519     0.66559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.15817   -24.47652   -36.36103     5.85807    -2.82626     1.57924
  in kB     -17.87131   -17.38709   -25.82936     4.16133    -2.00766     1.12182
  external pressure =      -20.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.72 kB
  Total+kin.    -0.973       0.618      -4.797       3.380      -0.315       4.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.38859263 eV

  energy  without entropy=    -1437.27213616  energy(sigma->0) =    -1437.34977381
 
 d Force =-0.1225878E+00[-0.252E+00, 0.721E-02]  d Energy =-0.1228312E+00 0.243E-03
 d Force =-0.1070994E+02[-0.127E+02,-0.875E+01]  d Ewald  =-0.1071051E+02 0.566E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.388593  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.989905 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5294: real time    0.6609
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4625.44       4587.89

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6131: real time   16.0224


--------------------------------------- Iteration   3362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.8236: real time    3.8241
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9563: real time    3.9864

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1502526E+00  (-0.1044988E-01)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6422886 magnetization 

  free energy =  -0.143723830640E+04  energy without entropy=  -0.143711957609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0849
    SETDIJ:  cpu time    0.0265: real time    0.0265
     EDDAV:  cpu time    3.5904: real time    3.5908
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7323: real time    3.7728

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1265199E-01  (-0.1337296E-01)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6387345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.3298  2.0808  1.9005  1.9005  1.3888  1.3888  1.3359  1.1780  1.1780  0.8938
  0.8938  0.8882  0.8882  0.7330  0.6964  0.6964  0.5644  0.5644  0.2916  0.2916
  0.2094  0.5562  0.4925  0.4925  0.4131  0.4131  0.4482  0.4482  0.3318  0.3318
  0.3067  0.4184  0.4184  0.3965  0.3505  0.3505

  free energy =  -0.143725095840E+04  energy without entropy=  -0.143713206079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0692
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.4620: real time    3.4623
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6051: real time    3.6279

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5337914E-03  (-0.7627940E-03)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6391332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.3253  2.0706  1.9312  1.9312  1.3997  1.3997  1.3675  1.1699  1.1699  0.9046
  0.9046  0.8929  0.8929  0.7408  0.6975  0.6975  0.6164  0.6164  0.2886  0.2886
  0.2075  0.5554  0.4244  0.4244  0.4809  0.4809  0.3540  0.3540  0.4358  0.4358
  0.3164  0.3164  0.3868  0.3868  0.3618  0.4255  0.4255

  free energy =  -0.143725149219E+04  energy without entropy=  -0.143713268541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3362(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.4492: real time    2.4495
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5221: real time    2.5456

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.6105522E-04  (-0.8980416E-04)
 number of electron     895.9999759 magnetization 
 augmentation part      199.6391332 magnetization 

  free energy =  -0.143725155324E+04  energy without entropy=  -0.143713275463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.20835-16850.47481-17451.71895   142.88964  -519.11196  -233.90274
  Hartree  2649.53552  2843.45938  2366.34968    30.16323  -464.18906  -156.35444
  E(xc)   -3990.48228 -3991.04300 -3989.43943     3.47184     1.87307    -0.90605
  Local    2114.02026  1709.76150  2783.95712  -168.07171   978.27339   391.42637
  n-local -2667.61699 -2667.61699 -2667.61699     0.00000     0.00000     0.00000
  augment  1409.99894  1409.99894  1409.99894     0.00000     0.00000     0.00000
  Kinetic 10499.70709 10497.16574 10487.77123    -2.01645     0.25908     1.11673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.67730   -24.38073   -36.32988     6.43655    -2.89548     1.37987
  in kB     -17.52972   -17.31905   -25.80723     4.57225    -2.05683     0.98020
  external pressure =      -20.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.58 kB
  Total+kin.    -0.612       0.923      -5.042       3.856      -0.392       4.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.25155324 eV

  energy  without entropy=    -1437.13275463  energy(sigma->0) =    -1437.21195371
 
 d Force =-0.1367586E+00[-0.267E+00,-0.657E-02]  d Energy =-0.1370394E+00 0.281E-03
 d Force =-0.1060592E+02[-0.126E+02,-0.865E+01]  d Ewald  =-0.1060630E+02 0.387E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.251553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.852866 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5290: real time    0.6601
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4619.67       4591.55

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7695: real time   16.1370


--------------------------------------- Iteration   3363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0819
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.7941: real time    3.7945
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9269: real time    3.9687

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1652914E+00  (-0.1097308E-01)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6472988 magnetization 

  free energy =  -0.143708620081E+04  energy without entropy=  -0.143696375877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0860
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.5961: real time    3.5965
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7360: real time    3.7794

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1282378E-01  (-0.1354357E-01)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6440855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.3399  2.0677  1.9743  1.9743  1.5536  1.3786  1.3786  1.3020  0.9782  0.9782
  0.8936  0.8936  0.9179  0.9179  0.7648  0.7648  0.7550  0.2418  0.2418  0.1851
  0.4988  0.4988  0.5892  0.5892  0.4055  0.4055  0.4770  0.4770  0.3380  0.3380
  0.2748  0.2915  0.3590  0.3590  0.4162  0.4162  0.5089  0.4508  0.4659

  free energy =  -0.143709902459E+04  energy without entropy=  -0.143697659091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    3.4703: real time    3.4707
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6118: real time    3.6460

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6363302E-03  (-0.7405128E-03)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6455941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.2192  1.9822  1.9822  1.9852  1.5011  1.3691  1.1412  1.0050  1.0050  0.8841
  0.8841  0.8878  0.8243  0.8243  0.6243  0.6243  0.2798  0.2798  0.2214  0.2214
  0.4775  0.4775  0.5366  0.5366  0.4053  0.4053  0.4855  0.4855  0.3311  0.3311
  0.3673  0.3673  0.4398  0.4398  0.4000

  free energy =  -0.143709966092E+04  energy without entropy=  -0.143697719469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3363(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3838: real time    2.3842
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4483: real time    2.4828

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6018504E-04  (-0.8367191E-04)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6455941 magnetization 

  free energy =  -0.143709972111E+04  energy without entropy=  -0.143697729651E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.85329-16821.39385-17470.65850   156.53664  -511.23110  -229.49838
  Hartree  2649.29822  2866.11946  2354.53355    38.98279  -456.95003  -151.48636
  E(xc)   -3990.58126 -3991.07617 -3989.64994     3.44921     1.82787    -0.74818
  Local    2114.37630  1658.67168  2815.21482  -190.29665   963.40858   381.35586
  n-local -2668.68770 -2668.68770 -2668.68770     0.00000     0.00000     0.00000
  augment  1409.93939  1409.93939  1409.93939     0.00000     0.00000     0.00000
  Kinetic 10500.93656 10497.74242 10488.78011    -1.62272     0.00175     1.56416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.20326   -24.31624   -36.15975     7.04928    -2.94293     1.18710
  in kB     -17.19299   -17.27324   -25.68637     5.00751    -2.09054     0.84327
  external pressure =      -20.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.41 kB
  Total+kin.    -0.224       1.199      -5.212       4.357      -0.453       4.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.09972111 eV

  energy  without entropy=    -1436.97729651  energy(sigma->0) =    -1437.05891291
 
 d Force =-0.1513036E+00[-0.282E+00,-0.211E-01]  d Energy =-0.1518321E+00 0.529E-03
 d Force =-0.1049618E+02[-0.125E+02,-0.853E+01]  d Ewald  =-0.1049636E+02 0.181E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1570


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.099721  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.701034 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5365: real time    0.7082
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4618.12       4592.67

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6857: real time   16.1439


--------------------------------------- Iteration   3364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1407
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.8055: real time    3.8059
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9319: real time    4.0364

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1791271E+00  (-0.8365060E-02)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6556064 magnetization 

  free energy =  -0.143692053384E+04  energy without entropy=  -0.143679322462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0754
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6178: real time    3.6181
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7479: real time    3.7879

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1144681E-01  (-0.1206258E-01)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6521828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.2017  1.9997  1.9672  1.9672  1.5018  1.3960  1.1847  1.1847  1.1550  0.9192
  0.9192  0.8387  0.8387  0.8588  0.2712  0.2712  0.6257  0.6257  0.5004  0.5004
  0.2407  0.2407  0.5953  0.5610  0.5610  0.4031  0.4031  0.3538  0.3538  0.3364
  0.3364  0.4894  0.4894  0.5154  0.4036  0.4191  0.4191

  free energy =  -0.143693198065E+04  energy without entropy=  -0.143680468377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0903: real time    0.1186
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4921: real time    3.4924
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6773: real time    3.7067

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5472253E-03  (-0.6334640E-03)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6525660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.1791  1.9793  1.9793  2.0056  1.5313  1.4075  1.2263  1.2263  1.0040  1.0040
  0.9284  0.9284  0.8272  0.8272  0.6761  0.6761  0.2733  0.2733  0.6283  0.6283
  0.5309  0.5309  0.2412  0.2412  0.5552  0.4806  0.4806  0.3540  0.3540  0.3981
  0.3981  0.3278  0.3278  0.3306  0.4104  0.4104  0.4544  0.4544

  free energy =  -0.143693252787E+04  energy without entropy=  -0.143680543676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3364(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0768
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    2.4087: real time    2.4094
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4825: real time    2.5151

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4992484E-04  (-0.6366566E-04)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6525660 magnetization 

  free energy =  -0.143693257780E+04  energy without entropy=  -0.143680541458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.36915-16792.31142-17488.84519   169.53103  -502.60965  -224.28604
  Hartree  2648.43616  2888.57137  2343.10301    47.21997  -449.17290  -146.29905
  E(xc)   -3990.67823 -3991.10400 -3989.85598     3.39949     1.78086    -0.59012
  Local    2116.27573  1607.86409  2845.30400  -211.26486   947.42861   370.19973
  n-local -2669.80124 -2669.80124 -2669.80124     0.00000     0.00000     0.00000
  augment  1409.88026  1409.88026  1409.88026     0.00000     0.00000     0.00000
  Kinetic 10502.13649 10498.27886 10489.99934    -1.14971    -0.38566     1.98592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.75146   -24.25356   -35.84728     7.73592    -2.95873     1.01044
  in kB     -16.87204   -17.22871   -25.46441     5.49528    -2.10176     0.71778
  external pressure =      -19.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.22 kB
  Total+kin.     0.180       1.463      -5.303       4.909      -0.490       4.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.93257780 eV

  energy  without entropy=    -1436.80541458  energy(sigma->0) =    -1436.89019006
 
 d Force =-0.1663539E+00[-0.297E+00,-0.356E-01]  d Energy =-0.1671433E+00 0.789E-03
 d Force =-0.1037989E+02[-0.123E+02,-0.842E+01]  d Ewald  =-0.1037985E+02-0.364E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1545


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.932578  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.533890 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5297: real time    0.7305
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4619.81       4597.31

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.8039: real time   16.3442


--------------------------------------- Iteration   3365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7799: real time    3.7843
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9088: real time    3.9499

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1920254E+00  (-0.5013006E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6613656 magnetization 

  free energy =  -0.143674050251E+04  energy without entropy=  -0.143660796900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0611: real time    0.0961
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6432: real time    3.6435
       DOS:  cpu time    0.0019: real time    0.4022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7985: real time    4.2343

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8984690E-02  (-0.9559937E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6586528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.2712  1.8631  1.8631  1.7045  1.2502  1.2502  1.3424  1.1542  1.1542  0.8463
  0.8463  0.9777  0.9777  0.7645  0.7645  0.7040  0.7040  0.2374  0.2374  0.4539
  0.4539  0.2716  0.2716  0.4029  0.4029  0.3023  0.3395  0.3395  0.4935  0.4935
  0.4350  0.4350  0.3690  0.4305  0.4129

  free energy =  -0.143674948720E+04  energy without entropy=  -0.143661695684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0719: real time    0.9628
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3491: real time    3.3494
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5149: real time    4.4068

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4145000E-03  (-0.5081782E-03)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6594845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.2614  1.8816  1.8046  1.8046  1.2854  1.2854  1.3480  1.1657  1.1657  0.8768
  0.8768  0.9990  0.9990  0.7825  0.7825  0.7157  0.7157  0.2421  0.2421  0.5601
  0.5601  0.2710  0.2710  0.4114  0.4114  0.4227  0.4227  0.4483  0.4483  0.3021
  0.3388  0.3388  0.3684  0.4644  0.4370  0.4110

  free energy =  -0.143674990170E+04  energy without entropy=  -0.143661735657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3365(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.0810
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2555: real time    2.2604
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3391: real time    2.3685

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3792549E-04  (-0.5605995E-04)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6594845 magnetization 

  free energy =  -0.143674993963E+04  energy without entropy=  -0.143661743762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5585: real time    0.5591
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.64827-16763.51897-17506.10892   181.82857  -493.29227  -218.32597
  Hartree  2647.01469  2910.38105  2332.93002    55.01906  -441.20330  -141.14673
  E(xc)   -3990.76694 -3991.12226 -3990.05247     3.32963     1.72956    -0.43278
  Local    2119.57001  1558.11490  2873.20766  -231.04031   930.70191   358.40154
  n-local -2670.94401 -2670.94401 -2670.94401     0.00000     0.00000     0.00000
  augment  1409.83876  1409.83876  1409.83876     0.00000     0.00000     0.00000
  Kinetic 10503.25065 10498.78939 10491.39069    -0.64701    -0.85950     2.34260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.31660   -24.09262   -35.36975     8.48994    -2.92361     0.83864
  in kB     -16.56314   -17.11439   -25.12519     6.03090    -2.07681     0.59574
  external pressure =      -19.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.97 kB
  Total+kin.     0.605       1.784      -5.298       5.507      -0.492       4.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.74993963 eV

  energy  without entropy=    -1436.61743762  energy(sigma->0) =    -1436.70577229
 
 d Force =-0.1821232E+00[-0.313E+00,-0.511E-01]  d Energy =-0.1826382E+00 0.515E-03
 d Force =-0.1024980E+02[-0.122E+02,-0.829E+01]  d Ewald  =-0.1024954E+02-0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1661


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.749940  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.351252 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5228: real time    0.6417
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4619.11       4594.08

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4938: real time   17.1565


--------------------------------------- Iteration   3366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0996
    SETDIJ:  cpu time    0.0257: real time    0.0296
     EDDAV:  cpu time    3.8038: real time    3.8041
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9301: real time    3.9973

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2073560E+00  (-0.5033996E-02)
 number of electron     895.9999509 magnetization 
 augmentation part      199.6689900 magnetization 

  free energy =  -0.143654254573E+04  energy without entropy=  -0.143640469910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0807
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6477: real time    3.6480
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8235

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8932818E-02  (-0.9534218E-02)
 number of electron     895.9999510 magnetization 
 augmentation part      199.6654769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.3737  1.8427  1.8092  1.8092  1.3270  1.3270  1.3670  1.1673  1.1673  0.9929
  0.9929  0.9485  0.9485  0.8494  0.7612  0.7612  0.7433  0.6222  0.6222  0.2358
  0.2358  0.5945  0.2843  0.2843  0.4255  0.4255  0.4406  0.4406  0.2969  0.3386
  0.3386  0.4288  0.4288  0.4734  0.4161  0.4161  0.4308  0.3668

  free energy =  -0.143655147855E+04  energy without entropy=  -0.143641365320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3689: real time    3.3693
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5082: real time    3.5348

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4377591E-03  (-0.5156860E-03)
 number of electron     895.9999509 magnetization 
 augmentation part      199.6668273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.3755  1.8442  1.8041  1.8041  1.3731  1.3731  1.4148  1.0598  1.0598  1.1928
  1.1928  0.9611  0.9611  0.9068  0.7707  0.7707  0.7262  0.7262  0.6867  0.2347
  0.2347  0.4873  0.4873  0.4053  0.4053  0.2918  0.2918  0.5579  0.4121  0.4121
  0.3372  0.3372  0.3123  0.5116  0.4405  0.4405  0.4065  0.4065  0.3510

  free energy =  -0.143655191631E+04  energy without entropy=  -0.143641407239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3366(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0763
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.3295: real time    2.3312
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4004: real time    2.4353

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1753735E-04  (-0.6708001E-04)
 number of electron     895.9999509 magnetization 
 augmentation part      199.6668273 magnetization 

  free energy =  -0.143655193384E+04  energy without entropy=  -0.143641395674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0640: real time    0.0658
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17067.58977-16735.30661-17522.28244   193.38551  -483.32819  -211.69242
  Hartree  2645.04902  2931.65315  2323.43942    62.28549  -432.73549  -135.89716
  E(xc)   -3990.85568 -3991.13155 -3990.24156     3.23709     1.67472    -0.28073
  Local    2124.09888  1509.52725  2899.30443  -249.49279   912.93545   345.90316
  n-local -2672.11875 -2672.11875 -2672.11875     0.00000     0.00000     0.00000
  augment  1409.79475  1409.79475  1409.79475     0.00000     0.00000     0.00000
  Kinetic 10504.30408 10499.26974 10492.93886    -0.14165    -1.37205     2.64690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.94895   -23.94349   -34.79677     9.27365    -2.82555     0.67974
  in kB     -16.30197   -17.00845   -24.71817     6.58761    -2.00715     0.48286
  external pressure =      -19.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.72 kB
  Total+kin.     1.014       2.082      -5.241       6.121      -0.452       4.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.55193384 eV

  energy  without entropy=    -1436.41395674  energy(sigma->0) =    -1436.50594148
 
 d Force =-0.1981281E+00[-0.329E+00,-0.670E-01]  d Energy =-0.1980058E+00-0.122E-03
 d Force =-0.1009788E+02[-0.121E+02,-0.814E+01]  d Ewald  =-0.1009740E+02-0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1573


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.551934  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.153246 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5177: real time    0.6331
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4622.34       4594.64

    ORTHCH:  cpu time    0.2531: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5501: real time   15.9701


--------------------------------------- Iteration   3367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0713
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7166: real time    3.7172
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.8791

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2236285E+00  (-0.7151600E-02)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6763302 magnetization 

  free energy =  -0.143632828780E+04  energy without entropy=  -0.143618589766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0663
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6228: real time    3.6232
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0069: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7624: real time    3.7846

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1029823E-01  (-0.1093782E-01)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6732351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1721  1.8421  1.8421  1.7145  1.7145  1.1186  1.1186  0.8702  0.8702  1.0947
  1.0947  1.0180  1.0180  0.8932  0.8932  0.7483  0.7483  0.2393  0.2393  0.5502
  0.5502  0.4159  0.4159  0.3062  0.3062  0.3056  0.3815  0.3815  0.4427  0.4427
  0.4806  0.4806  0.4011  0.4011  0.4177  0.4177

  free energy =  -0.143633858602E+04  energy without entropy=  -0.143619618978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0683
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4618: real time    3.4623
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5985: real time    3.6287

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4516975E-03  (-0.6352171E-03)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6726232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.1727  1.8514  1.8514  1.6584  1.6584  1.1952  1.1952  1.0321  1.0321  1.0564
  1.0564  1.1026  1.0659  0.8579  0.8579  0.7258  0.7258  0.5519  0.5519  0.2384
  0.2384  0.4680  0.4680  0.4149  0.4149  0.3968  0.3968  0.4765  0.4765  0.3013
  0.3013  0.3298  0.3298  0.3931  0.3931  0.4038  0.4038

  free energy =  -0.143633903772E+04  energy without entropy=  -0.143619678684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3367(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0799
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.3277: real time    2.3279
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3984: real time    2.4356

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4273061E-04  (-0.7487330E-04)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6726232 magnetization 

  free energy =  -0.143633908045E+04  energy without entropy=  -0.143619685160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.10136-16707.95454-17537.20854   204.16038  -472.76855  -204.47071
  Hartree  2642.49166  2952.80575  2314.76752    69.05763  -423.89268  -130.83819
  E(xc)   -3990.95814 -3991.14061 -3990.44087     3.12369     1.61734    -0.13573
  Local    2129.74684  1461.87295  2923.22429  -266.60320   894.27086   333.11355
  n-local -2673.27130 -2673.27130 -2673.27130     0.00000     0.00000     0.00000
  augment  1409.68555  1409.68555  1409.68555     0.00000     0.00000     0.00000
  Kinetic 10505.26997 10499.73126 10494.61806     0.32131    -1.89441     2.89365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.76825   -23.90241   -34.25677    10.05981    -2.66744     0.56257
  in kB     -16.17361   -16.97927   -24.33457     7.14607    -1.89484     0.39963
  external pressure =      -19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.54 kB
  Total+kin.     1.321       2.286      -5.222       6.730      -0.376       4.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.33908045 eV

  energy  without entropy=    -1436.19685160  energy(sigma->0) =    -1436.29167083
 
 d Force =-0.2130350E+00[-0.343E+00,-0.829E-01]  d Energy =-0.2128534E+00-0.182E-03
 d Force =-0.9915442E+01[-0.119E+02,-0.796E+01]  d Ewald  =-0.9914731E+01-0.711E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.339080  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.940393 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.6734
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4622.20       4593.09

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5443: real time   15.9462


--------------------------------------- Iteration   3368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0931
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7092: real time    3.7098
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8401: real time    3.8957

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2376159E+00  (-0.6846743E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6787973 magnetization 

  free energy =  -0.143610142180E+04  energy without entropy=  -0.143595697124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.0952
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5882: real time    3.5885
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7434: real time    3.7809

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9799883E-02  (-0.1060904E-01)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6779510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1290  1.8743  1.8743  1.5003  1.5003  1.4948  1.4948  1.4855  1.1131  1.1131
  1.1282  0.9187  0.9187  0.8585  0.8585  0.7344  0.7344  0.5251  0.5251  0.5702
  0.5702  0.2537  0.2628  0.2628  0.4026  0.4026  0.3654  0.3654  0.3014  0.3014
  0.5463  0.5144  0.5144  0.4171  0.4171  0.3900  0.3900  0.4266  0.4010

  free energy =  -0.143611122169E+04  energy without entropy=  -0.143596689258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0780
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4100: real time    3.4107
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5430: real time    3.5856

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4445303E-03  (-0.5961877E-03)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6781460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  1.9911  1.9911  1.8100  1.8100  1.5216  1.5216  1.1225  1.1225  1.1510  1.0547
  1.0547  0.7941  0.7941  0.6128  0.6128  0.6901  0.6901  0.6193  0.5578  0.3790
  0.3790  0.3931  0.3931  0.5094  0.5094  0.2598  0.2598  0.2715  0.2715  0.3028
  0.4122  0.4122  0.4083  0.4083  0.4027

  free energy =  -0.143611166622E+04  energy without entropy=  -0.143596715738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3368(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0833
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3119: real time    2.3122
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3884: real time    2.4249

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3642182E-04  (-0.6450859E-04)
 number of electron     895.9999571 magnetization 
 augmentation part      199.6781460 magnetization 

  free energy =  -0.143611170264E+04  energy without entropy=  -0.143596717884E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0370: real time    0.0371
    FORNL :  cpu time    0.5569: real time    0.5570
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0014
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.10234-16681.72364-17550.74411   214.11387  -461.66831  -196.75491
  Hartree  2639.69677  2972.92479  2306.98993    75.31494  -414.91331  -125.89919
  E(xc)   -3991.05827 -3991.13835 -3990.62776     2.99778     1.55650     0.00735
  Local    2136.15591  1416.43593  2944.90615  -282.26447   874.99794   320.10936
  n-local -2674.44074 -2674.44074 -2674.44074     0.00000     0.00000     0.00000
  augment  1409.57556  1409.57556  1409.57556     0.00000     0.00000     0.00000
  Kinetic 10506.14469 10500.22319 10496.38713     0.69661    -2.37957     3.04789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.65990   -23.77474   -33.58530    10.85873    -2.40675     0.51050
  in kB     -16.09664   -16.88858   -23.85760     7.71359    -1.70965     0.36264
  external pressure =      -18.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.33 kB
  Total+kin.     1.604       2.535      -5.119       7.341      -0.234       4.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.11170264 eV

  energy  without entropy=    -1435.96717884  energy(sigma->0) =    -1436.06352804
 
 d Force =-0.2271663E+00[-0.358E+00,-0.966E-01]  d Energy =-0.2273778E+00 0.212E-03
 d Force =-0.9695583E+01[-0.116E+02,-0.775E+01]  d Ewald  =-0.9694650E+01-0.933E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.111703  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.713015 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5406: real time    0.7857
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4621.36       4593.09

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4750: real time   16.0181


--------------------------------------- Iteration   3369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0723
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7237: real time    3.7241
       DOS:  cpu time    0.0020: real time    0.7291
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8544: real time    4.6139

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2529767E+00  (-0.6840141E-02)
 number of electron     895.9999546 magnetization 
 augmentation part      199.6855638 magnetization 

  free energy =  -0.143585868949E+04  energy without entropy=  -0.143571469137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0729
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6219: real time    3.6223
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7619: real time    3.7891

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9954527E-02  (-0.1058744E-01)
 number of electron     895.9999546 magnetization 
 augmentation part      199.6828267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.0166  1.9124  1.8835  1.8835  1.5278  1.5278  1.2055  1.0856  1.0856  1.0836
  0.8144  0.8144  0.9663  0.9663  0.7646  0.7646  0.6880  0.5694  0.5694  0.2424
  0.2424  0.3969  0.3969  0.2858  0.2858  0.3925  0.3925  0.4689  0.4689  0.3302
  0.4891  0.4891  0.4979  0.3849  0.4194  0.4194  0.4325

  free energy =  -0.143586864402E+04  energy without entropy=  -0.143572450286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0807
    SETDIJ:  cpu time    0.0257: real time    0.0271
     EDDAV:  cpu time    3.4268: real time    3.4273
       DOS:  cpu time    0.0022: real time    0.2725
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5563: real time    3.8746

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4267087E-03  (-0.6004038E-03)
 number of electron     895.9999546 magnetization 
 augmentation part      199.6836429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.0274  1.9140  1.8856  1.8856  1.4983  1.4983  1.0586  1.0586  1.1798  1.0935
  1.0048  1.0048  0.8476  0.8476  0.7867  0.7867  0.7364  0.6120  0.6120  0.1832
  0.5442  0.3921  0.3921  0.4691  0.4691  0.2803  0.2803  0.4089  0.4089  0.3695
  0.3695  0.4702  0.4702  0.3082  0.3303  0.4210  0.4210  0.3836

  free energy =  -0.143586907072E+04  energy without entropy=  -0.143572532266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3369(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0910
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    2.2982: real time    2.2984
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3609: real time    2.4184

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4080771E-04  (-0.7002934E-04)
 number of electron     895.9999546 magnetization 
 augmentation part      199.6836429 magnetization 

  free energy =  -0.143586911153E+04  energy without entropy=  -0.143572524654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5630: real time    0.5635
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.52126-16656.86125-17562.76146   223.20990  -450.08566  -188.64727
  Hartree  2636.67542  2991.88381  2300.47675    80.87257  -405.62208  -121.07562
  E(xc)   -3991.16252 -3991.13440 -3990.80635     2.85420     1.49380     0.14442
  Local    2143.24140  1373.57602  2963.78368  -296.24823   854.97302   306.94227
  n-local -2675.60514 -2675.60514 -2675.60514     0.00000     0.00000     0.00000
  augment  1409.46286  1409.46286  1409.46286     0.00000     0.00000     0.00000
  Kinetic 10506.92739 10500.76715 10498.19336     0.96045    -2.79632     3.12568
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.61333   -23.54244   -32.88779    11.64890    -2.03724     0.48948
  in kB     -16.06356   -16.72356   -23.36211     8.27489    -1.44717     0.34770
  external pressure =      -18.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.10 kB
  Total+kin.     1.868       2.839      -5.004       7.934      -0.023       4.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86911153 eV

  energy  without entropy=    -1435.72524654  energy(sigma->0) =    -1435.82115654
 
 d Force =-0.2421891E+00[-0.373E+00,-0.111E+00]  d Energy =-0.2425911E+00 0.402E-03
 d Force =-0.9427140E+01[-0.114E+02,-0.748E+01]  d Ewald  =-0.9426006E+01-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.869112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.470424 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5373: real time    0.6483
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4621.78       4594.22

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5094: real time   16.8757


--------------------------------------- Iteration   3370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0778
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7321: real time    3.7324
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8616: real time    3.9016

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2667805E+00  (-0.4899349E-02)
 number of electron     895.9999523 magnetization 
 augmentation part      199.6894359 magnetization 

  free energy =  -0.143560229025E+04  energy without entropy=  -0.143546221840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6768: real time    3.6772
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8079: real time    3.8453

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8051356E-02  (-0.8647542E-02)
 number of electron     895.9999523 magnetization 
 augmentation part      199.6911785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0703  1.8926  1.7667  1.7667  1.5648  1.4829  1.4829  0.9565  0.9565  0.8776
  0.8776  0.8948  0.7138  0.7138  0.5809  0.5809  0.7021  0.6741  0.6741  0.2338
  0.2338  0.3992  0.3992  0.2852  0.2852  0.2908  0.3807  0.3807  0.4839  0.4839
  0.3769  0.3769  0.4460  0.3844  0.4183

  free energy =  -0.143561034160E+04  energy without entropy=  -0.143547045597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0800
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3259: real time    3.3262
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4698: real time    3.4995

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3589633E-03  (-0.4594448E-03)
 number of electron     895.9999523 magnetization 
 augmentation part      199.6896445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.0716  1.9203  1.7844  1.7844  1.5953  1.5009  1.5009  0.9916  0.9916  0.8754
  0.8754  0.8320  0.7139  0.7139  0.7688  0.7688  0.5795  0.5795  0.6727  0.5152
  0.5152  0.4041  0.4041  0.3720  0.3720  0.2574  0.2574  0.2869  0.2869  0.4024
  0.4024  0.4171  0.4022  0.3714  0.3714  0.3074

  free energy =  -0.143561070057E+04  energy without entropy=  -0.143547068417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3370(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0706
    SETDIJ:  cpu time    0.0257: real time    0.0269
     EDDAV:  cpu time    2.1885: real time    2.1928
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2518: real time    2.2924

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4089949E-04  (-0.4933453E-04)
 number of electron     895.9999523 magnetization 
 augmentation part      199.6896445 magnetization 

  free energy =  -0.143561074147E+04  energy without entropy=  -0.143547078212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.30124-16633.59582-17573.14582   231.41700  -438.08177  -180.25494
  Hartree  2633.15320  3009.64940  2295.22824    85.80931  -396.17181  -116.52228
  E(xc)   -3991.26804 -3991.12276 -3990.97591     2.69621     1.42803     0.27257
  Local    2151.23082  1333.52873  2979.75375  -308.60294   834.37760   293.86315
  n-local -2676.75584 -2676.75584 -2676.75584     0.00000     0.00000     0.00000
  augment  1409.35085  1409.35085  1409.35085     0.00000     0.00000     0.00000
  Kinetic 10507.61707 10501.38983 10500.03629     1.07683    -3.12893     3.13545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.60465   -23.18709   -32.13993    12.39640    -1.57687     0.49394
  in kB     -16.05740   -16.47114   -22.83086     8.80589    -1.12015     0.35088
  external pressure =      -18.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.16 kB
  Total+kin.     2.126       3.211      -4.856       8.486       0.241       3.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61074147 eV

  energy  without entropy=    -1435.47078212  energy(sigma->0) =    -1435.56408835
 
 d Force =-0.2581603E+00[-0.390E+00,-0.126E+00]  d Energy =-0.2583701E+00 0.210E-03
 d Force =-0.9102324E+01[-0.110E+02,-0.717E+01]  d Ewald  =-0.9100984E+01-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1428


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.610741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.212054 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5388: real time    0.6450
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4623.61       4597.88

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3553: real time   15.7482


--------------------------------------- Iteration   3371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.1032
    SETDIJ:  cpu time    0.0253: real time    0.0263
     EDDAV:  cpu time    3.7197: real time    3.7201
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8508: real time    3.9232

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2834294E+00  (-0.5142916E-02)
 number of electron     895.9999539 magnetization 
 augmentation part      199.6976191 magnetization 

  free energy =  -0.143532727120E+04  energy without entropy=  -0.143519438717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1212
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6573: real time    3.6576
       DOS:  cpu time    0.0022: real time    0.0057
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8334: real time    3.8712

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7813302E-02  (-0.8383478E-02)
 number of electron     895.9999539 magnetization 
 augmentation part      199.6965665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.0475  1.9186  1.9186  1.8094  1.5222  1.5222  1.4739  0.9562  0.9562  1.0019
  1.0019  0.8344  0.8344  0.7592  0.7592  0.7787  0.7787  0.5768  0.5768  0.5357
  0.5357  0.4041  0.4041  0.3631  0.3631  0.4708  0.4708  0.2467  0.2467  0.2820
  0.2820  0.3101  0.4375  0.4375  0.4053  0.4053  0.3751  0.3751

  free energy =  -0.143533508451E+04  energy without entropy=  -0.143520226570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1036
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3734: real time    3.3737
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5049: real time    3.5697

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3512944E-03  (-0.4578828E-03)
 number of electron     895.9999539 magnetization 
 augmentation part      199.6957897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.0482  1.9195  1.9195  1.8066  1.5229  1.5229  1.4782  1.0494  1.0494  0.9392
  0.9392  0.8777  0.8777  0.8201  0.8201  0.7188  0.7188  0.5802  0.5802  0.4993
  0.4993  0.5532  0.5532  0.2207  0.2207  0.3717  0.3717  0.4053  0.4053  0.2814
  0.2814  0.4576  0.4576  0.3059  0.4047  0.4047  0.3584  0.4104  0.3867

  free energy =  -0.143533543580E+04  energy without entropy=  -0.143520246300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3371(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0736
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2075: real time    2.2077
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2723: real time    2.3095

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3414745E-04  (-0.5030732E-04)
 number of electron     895.9999539 magnetization 
 augmentation part      199.6957897 magnetization 

  free energy =  -0.143533546995E+04  energy without entropy=  -0.143520253219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0430
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.39804-16612.13596-17581.80000   238.70906  -425.72005  -171.68795
  Hartree  2629.27140  3026.40770  2291.26333    90.12969  -386.50011  -112.28830
  E(xc)   -3991.37898 -3991.10920 -3991.13723     2.52532     1.35874     0.39057
  Local    2159.96649  1296.36209  2992.77953  -319.32527   813.19696   281.05296
  n-local -2677.87991 -2677.87991 -2677.87991     0.00000     0.00000     0.00000
  augment  1409.23410  1409.23410  1409.23410     0.00000     0.00000     0.00000
  Kinetic 10508.21401 10502.07681 10501.87586     1.04115    -3.35338     3.07230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.60240   -22.67585   -31.29579    13.07997    -1.01783     0.53959
  in kB     -16.05580   -16.10797   -22.23122     9.29146    -0.72303     0.38330
  external pressure =      -18.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.48 kB
  Total+kin.     2.397       3.675      -4.637       8.979       0.563       3.868


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.33546995 eV

  energy  without entropy=    -1435.20253219  energy(sigma->0) =    -1435.29115736
 
 d Force =-0.2751667E+00[-0.408E+00,-0.142E+00]  d Energy =-0.2752715E+00 0.105E-03
 d Force =-0.8710494E+01[-0.106E+02,-0.679E+01]  d Ewald  =-0.8708956E+01-0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.335470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.936783 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5369: real time    0.6909
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4623.05       4597.17

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4285: real time   15.9825


--------------------------------------- Iteration   3372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0719
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7304: real time    3.7308
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8611: real time    3.8928

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3009361E+00  (-0.5080162E-02)
 number of electron     895.9999574 magnetization 
 augmentation part      199.7037420 magnetization 

  free energy =  -0.143503449966E+04  energy without entropy=  -0.143491111009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0858
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6417: real time    3.6420
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0636
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.8318

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7224609E-02  (-0.7816149E-02)
 number of electron     895.9999574 magnetization 
 augmentation part      199.7012414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  1.9322  1.9322  1.8382  1.8382  1.4932  1.4932  1.2771  1.2771  0.9229  0.9229
  0.9330  0.8239  0.8239  0.6774  0.6774  0.5959  0.5959  0.6990  0.6395  0.4034
  0.4034  0.2185  0.2334  0.4340  0.4340  0.2834  0.2834  0.4488  0.4488  0.3948
  0.3948  0.3088  0.3451  0.3451  0.3895  0.3980

  free energy =  -0.143504172427E+04  energy without entropy=  -0.143491833677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.1004
    SETDIJ:  cpu time    0.0256: real time    0.0264
     EDDAV:  cpu time    3.3660: real time    3.3686
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5119: real time    3.5593

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3392691E-03  (-0.4223248E-03)
 number of electron     895.9999574 magnetization 
 augmentation part      199.7026305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  1.9116  1.9116  1.9471  1.8537  1.5275  1.5275  1.3254  1.2056  1.2056  0.8622
  0.8622  0.8936  0.8936  0.6810  0.6810  0.5869  0.5869  0.7045  0.7045  0.4385
  0.4385  0.3999  0.3999  0.5305  0.2174  0.2437  0.2766  0.2766  0.3847  0.3847
  0.4500  0.4500  0.4296  0.3069  0.3691  0.3691  0.3459

  free energy =  -0.143504206354E+04  energy without entropy=  -0.143491883260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3372(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0778
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2089: real time    2.2092
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2727: real time    2.3145

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3883711E-04  (-0.4923366E-04)
 number of electron     895.9999574 magnetization 
 augmentation part      199.7026305 magnetization 

  free energy =  -0.143504210238E+04  energy without entropy=  -0.143491889787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.2016: real time    0.2017
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.78144-16592.66796-17588.64385   245.06503  -413.06489  -163.05854
  Hartree  2625.32930  3041.48984  2288.39450    93.78919  -376.70410  -108.43811
  E(xc)   -3991.49389 -3991.09956 -3991.28906     2.34403     1.28977     0.49565
  Local    2169.06677  1262.87153  3002.91374  -328.32974   791.59008   268.68408
  n-local -2679.00149 -2679.00149 -2679.00149     0.00000     0.00000     0.00000
  augment  1409.11529  1409.11529  1409.11529     0.00000     0.00000     0.00000
  Kinetic 10508.73278 10502.85026 10503.71084     0.84592    -3.46750     2.94362
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.66416   -22.07357   -30.43151    13.71444    -0.35664     0.62671
  in kB     -16.09967   -15.68014   -21.61727     9.74216    -0.25334     0.44519
  external pressure =      -17.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      0.81 kB
  Total+kin.     2.635       4.183      -4.398       9.422       0.946       3.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.04210238 eV

  energy  without entropy=    -1434.91889787  energy(sigma->0) =    -1435.00103421
 
 d Force =-0.2932400E+00[-0.427E+00,-0.160E+00]  d Energy =-0.2933676E+00 0.128E-03
 d Force =-0.8242074E+01[-0.102E+02,-0.633E+01]  d Ewald  =-0.8240376E+01-0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.042102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.643415 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5257: real time    0.6365
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4624.45       4599.42

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3635: real time   15.7791


--------------------------------------- Iteration   3373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0660
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6646: real time    3.6650
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0164
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    3.8374

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3204656E+00  (-0.5600976E-02)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7092544 magnetization 

  free energy =  -0.143472159792E+04  energy without entropy=  -0.143460991122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0706
    SETDIJ:  cpu time    0.0247: real time    0.0256
     EDDAV:  cpu time    3.5888: real time    3.5893
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7365: real time    3.7563

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8147547E-02  (-0.8707350E-02)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7086198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1177  1.9502  1.9502  1.6821  1.6821  1.5129  1.5129  1.2242  1.2242  0.8936
  0.8936  0.8728  0.8728  0.6798  0.6798  0.7353  0.7353  0.5851  0.5851  0.7125
  0.5552  0.1950  0.4010  0.4010  0.4522  0.4522  0.2526  0.2526  0.2658  0.3763
  0.3763  0.4550  0.4550  0.4601  0.3304  0.3304  0.3959  0.3959  0.3820

  free energy =  -0.143472974546E+04  energy without entropy=  -0.143461808718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0737
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3894: real time    3.3897
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5264: real time    3.5601

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3546032E-03  (-0.4504180E-03)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7083726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  1.9637  1.9359  1.9359  1.5418  1.5418  1.4152  1.4152  1.0969  0.9555  0.9555
  0.8026  0.8026  0.7800  0.7800  0.5922  0.5922  0.1507  0.5266  0.5266  0.5648
  0.5319  0.5319  0.3951  0.3951  0.2648  0.2954  0.2954  0.3405  0.3405  0.3892
  0.3892  0.4436  0.3833  0.4196  0.4196

  free energy =  -0.143473010007E+04  energy without entropy=  -0.143461862993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3373(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0857
    SETDIJ:  cpu time    0.0254: real time    0.0266
     EDDAV:  cpu time    2.2019: real time    2.2040
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2845: real time    2.3194

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3972130E-04  (-0.4769744E-04)
 number of electron     895.9999589 magnetization 
 augmentation part      199.7083726 magnetization 

  free energy =  -0.143473013979E+04  energy without entropy=  -0.143461872763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.43311-16575.36045-17593.61567   250.46972  -400.18153  -154.47854
  Hartree  2620.87788  3054.82936  2286.87993    96.80440  -366.92570  -104.96169
  E(xc)   -3991.61749 -3991.09647 -3991.43988     2.14551     1.21764     0.58720
  Local    2178.93191  1233.26221  3009.81831  -335.69769   769.72272   256.82046
  n-local -2680.08372 -2680.08372 -2680.08372     0.00000     0.00000     0.00000
  augment  1408.98027  1408.98027  1408.98027     0.00000     0.00000     0.00000
  Kinetic 10509.18052 10503.69457 10505.54038     0.53075    -3.45450     2.73371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.79522   -21.40570   -29.55185    14.25268     0.37863     0.70113
  in kB     -16.19277   -15.20571   -20.99240    10.12451     0.26896     0.49806
  external pressure =      -17.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      1.14 kB
  Total+kin.     2.834       4.719      -4.139       9.782       1.368       3.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.73013979 eV

  energy  without entropy=    -1434.61872763  energy(sigma->0) =    -1434.69300240
 
 d Force =-0.3117834E+00[-0.446E+00,-0.178E+00]  d Energy =-0.3119626E+00 0.179E-03
 d Force =-0.7686464E+01[-0.958E+01,-0.579E+01]  d Ewald  =-0.7684595E+01-0.187E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1236


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.730140  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.331452 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5347: real time    0.6322
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4622.48       4594.78

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2918: real time   15.6452


--------------------------------------- Iteration   3374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1403
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6858: real time    3.6861
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8122: real time    3.9162

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3380188E+00  (-0.4854632E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7151937 magnetization 

  free energy =  -0.143439208131E+04  energy without entropy=  -0.143429380325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6854: real time    3.6856
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8248: real time    3.8509

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7057480E-02  (-0.7617346E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7159597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  1.9702  1.9129  1.9129  1.5218  1.5218  1.4133  1.4133  1.1405  1.1405  0.9966
  0.8494  0.8494  0.7700  0.7700  0.6110  0.6110  0.6728  0.6728  0.1700  0.5498
  0.5498  0.2546  0.2546  0.3969  0.3969  0.2965  0.3427  0.3427  0.5287  0.5287
  0.3640  0.3716  0.4471  0.4392  0.4392  0.4141  0.4141

  free energy =  -0.143439913879E+04  energy without entropy=  -0.143430082152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0807
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3428: real time    3.3433
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4918: real time    3.5205

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3128911E-03  (-0.3962173E-03)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7151507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  1.9950  1.9112  1.9112  1.5328  1.5328  1.4402  1.4402  1.1516  1.1516  1.0285
  0.8664  0.8664  0.7741  0.7741  0.6482  0.6482  0.6620  0.6620  0.5073  0.5073
  0.1709  0.5361  0.5361  0.4145  0.4145  0.2607  0.2607  0.3284  0.3284  0.2914
  0.4490  0.4490  0.4125  0.4125  0.3366  0.4552  0.3809  0.4167

  free energy =  -0.143439945168E+04  energy without entropy=  -0.143430122055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3374(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0716
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    2.1886: real time    2.1891
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2556: real time    2.2895

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3713274E-04  (-0.4581801E-04)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7151507 magnetization 

  free energy =  -0.143439948881E+04  energy without entropy=  -0.143430122013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5591: real time    0.5595
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.34257-16560.36121-17596.67077   254.91465  -387.13578  -146.05880
  Hartree  2616.69045  3066.21914  2286.68415    99.17413  -357.05615  -101.97371
  E(xc)   -3991.74794 -3991.10077 -3991.59110     1.93277     1.14020     0.65923
  Local    2188.83714  1207.99974  3013.57690  -341.43161   747.55402   245.67036
  n-local -2681.14523 -2681.14523 -2681.14523     0.00000     0.00000     0.00000
  augment  1408.83508  1408.83508  1408.83508     0.00000     0.00000     0.00000
  Kinetic 10509.56794 10504.59502 10507.36789     0.11378    -3.31509     2.45269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.93660   -20.58972   -28.57456    14.70372     1.18720     0.74977
  in kB     -16.29320   -14.62608   -20.29818    10.44491     0.84334     0.53261
  external pressure =      -17.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      1.52 kB
  Total+kin.     3.029       5.340      -3.796      10.065       1.830       3.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.39948881 eV

  energy  without entropy=    -1434.30122013  energy(sigma->0) =    -1434.36673258
 
 d Force =-0.3304166E+00[-0.465E+00,-0.195E+00]  d Energy =-0.3306510E+00 0.234E-03
 d Force =-0.7036449E+01[-0.892E+01,-0.515E+01]  d Ewald  =-0.7034496E+01-0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1185


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.399489  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.000801 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5274: real time    0.6507
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36838.12 KBytes
  max/ min on nodes  :       4623.33       4591.27

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3254: real time   15.8140


--------------------------------------- Iteration   3375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0792
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6819: real time    3.6824
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8076: real time    3.8525

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3552463E+00  (-0.4768091E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7227492 magnetization 

  free energy =  -0.143404420536E+04  energy without entropy=  -0.143395932701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0639: real time    0.0963
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6437: real time    3.6440
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8007: real time    3.8329

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6974885E-02  (-0.7594619E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7227235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.1517  1.9206  1.9206  1.3939  1.3939  1.5162  1.3613  1.1701  1.0826  1.0826
  0.8502  0.8502  0.6714  0.6714  0.5739  0.5739  0.1440  0.5859  0.5859  0.4812
  0.4812  0.5050  0.5050  0.3894  0.3894  0.2957  0.2957  0.4509  0.4509  0.3033
  0.3504  0.3504  0.3518  0.4073  0.3883

  free energy =  -0.143405118025E+04  energy without entropy=  -0.143396652587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3952: real time    3.3955
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5378: real time    3.5595

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3303764E-03  (-0.4250144E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7233018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.1585  1.9104  1.9104  1.5921  1.3887  1.3887  1.4487  1.0877  1.0877  1.0925
  0.8598  0.8598  0.6889  0.6889  0.1434  0.5540  0.5540  0.6058  0.6058  0.3900
  0.3900  0.4865  0.4865  0.5255  0.5255  0.4510  0.4510  0.3047  0.3047  0.3029
  0.3192  0.3506  0.3506  0.4424  0.4424  0.4061

  free energy =  -0.143405151062E+04  energy without entropy=  -0.143396697003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3375(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0732
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2263: real time    2.2265
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2971: real time    2.3270

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2401660E-04  (-0.4847979E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.7233018 magnetization 

  free energy =  -0.143405153464E+04  energy without entropy=  -0.143396684621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.50529-16547.80402-17597.78308   258.39691  -373.99438  -137.90742
  Hartree  2611.95452  3076.08084  2287.65757   100.97385  -347.13834   -99.51542
  E(xc)   -3991.88472 -3991.11755 -3991.74454     1.70830     1.05886     0.71649
  Local    2199.54815  1186.66520  3014.22182  -345.63296   725.15723   235.40841
  n-local -2682.21575 -2682.21575 -2682.21575     0.00000     0.00000     0.00000
  augment  1408.68141  1408.68141  1408.68141     0.00000     0.00000     0.00000
  Kinetic 10509.93574 10505.54257 10509.23791    -0.36713    -3.05789     2.08953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.11743   -19.79879   -27.57615    15.07897     2.02548     0.79160
  in kB     -16.42165   -14.06424   -19.58894    10.71147     1.43882     0.56232
  external pressure =      -16.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      1.90 kB
  Total+kin.     3.197       5.926      -3.419      10.280       2.302       3.386


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.05153464 eV

  energy  without entropy=    -1433.96684621  energy(sigma->0) =    -1434.02330516
 
 d Force =-0.3477872E+00[-0.483E+00,-0.213E+00]  d Energy =-0.3479542E+00 0.167E-03
 d Force =-0.6283695E+01[-0.815E+01,-0.441E+01]  d Ewald  =-0.6281689E+01-0.201E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1278


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.051535  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.652847 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5274: real time    0.6538
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4624.45       4592.25

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3867: real time   15.7739


--------------------------------------- Iteration   3376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0696
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7144: real time    3.7148
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0582: real time    0.0607
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8401: real time    3.8763

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3694790E+00  (-0.4566157E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.7314266 magnetization 

  free energy =  -0.143368203163E+04  energy without entropy=  -0.143361047406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0639: real time    0.0918
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6709: real time    3.6713
       DOS:  cpu time    0.0017: real time    0.0044
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.8276: real time    3.8608

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6998027E-02  (-0.7644952E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.7298031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  2.1646  1.9141  1.9141  1.7244  1.4781  1.3744  1.3744  1.1313  1.1313  1.0980
  0.9002  0.9002  0.7355  0.7355  0.5672  0.5672  0.6109  0.6109  0.1409  0.5916
  0.5916  0.4382  0.4382  0.4744  0.4744  0.4028  0.4028  0.2956  0.2956  0.2864
  0.3246  0.3246  0.3197  0.3596  0.4411  0.4411  0.4370  0.4782

  free energy =  -0.143368902966E+04  energy without entropy=  -0.143361706139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0960
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3517: real time    3.3520
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4938: real time    3.5428

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3305229E-03  (-0.4250827E-03)
 number of electron     895.9999667 magnetization 
 augmentation part      199.7310647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  2.1554  1.8923  1.8923  1.8129  1.4747  1.4055  1.4055  1.1481  1.1481  1.1028
  0.8875  0.8875  0.7825  0.7825  0.6242  0.6242  0.5674  0.5674  0.1405  0.6159
  0.6159  0.5211  0.5211  0.4001  0.4001  0.4587  0.4587  0.2794  0.2794  0.3124
  0.3124  0.3343  0.3343  0.3970  0.3970  0.4356  0.4356  0.4358  0.3596

  free energy =  -0.143368936018E+04  energy without entropy=  -0.143361770371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3376(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0762
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2041: real time    2.2045
       DOS:  cpu time    0.0019: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    2.2692: real time    2.3100

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2766685E-04  (-0.5179522E-04)
 number of electron     895.9999667 magnetization 
 augmentation part      199.7310647 magnetization 

  free energy =  -0.143368938785E+04  energy without entropy=  -0.143361756588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5606: real time    0.5612
    STRESS:  cpu time    0.1990: real time    0.1991
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17108.92166-16537.80461-17596.94442   260.91962  -360.82266  -130.13031
  Hartree  2607.13893  3084.28869  2289.91630   102.14237  -337.25944   -97.60734
  E(xc)   -3992.02096 -3991.14508 -3991.89734     1.46924     0.97313     0.75832
  Local    2210.66692  1169.59448  3011.74809  -348.29499   702.67728   226.14119
  n-local -2683.28160 -2683.28160 -2683.28160     0.00000     0.00000     0.00000
  augment  1408.53599  1408.53599  1408.53599     0.00000     0.00000     0.00000
  Kinetic 10510.27306 10506.51276 10511.14660    -0.86123    -2.69774     1.64561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.24079   -18.93085   -26.40786    15.37502     2.87057     0.80746
  in kB     -16.50929   -13.44768   -18.75904    10.92177     2.03913     0.57359
  external pressure =      -16.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.35 kB
  Total+kin.     3.402       6.550      -2.900      10.426       2.768       3.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68938785 eV

  energy  without entropy=    -1433.61756588  energy(sigma->0) =    -1433.66544719
 
 d Force =-0.3620040E+00[-0.496E+00,-0.228E+00]  d Energy =-0.3621468E+00 0.143E-03
 d Force =-0.5423701E+01[-0.728E+01,-0.357E+01]  d Ewald  =-0.5421675E+01-0.203E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1311


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.689388  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.290700 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5277: real time    0.6745
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4623.19       4595.48

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3694: real time   15.7891


--------------------------------------- Iteration   3377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0996
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7007: real time    3.7010
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8249: real time    3.8894

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3786115E+00  (-0.3997309E-02)
 number of electron     895.9999678 magnetization 
 augmentation part      199.7398325 magnetization 

  free energy =  -0.143331074863E+04  energy without entropy=  -0.143324943733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0791
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6683: real time    3.6688
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8002: real time    3.8424

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6249384E-02  (-0.6849704E-02)
 number of electron     895.9999678 magnetization 
 augmentation part      199.7404408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.2392  2.0170  1.9166  1.9166  1.4207  1.3296  1.3296  1.1688  1.1688  0.9490
  0.8720  0.8720  0.6113  0.6113  0.6294  0.5884  0.5884  0.5213  0.5213  0.1601
  0.5153  0.5153  0.4589  0.4589  0.2649  0.2649  0.4304  0.4304  0.3405  0.3405
  0.4474  0.4147  0.3960  0.3255  0.3346  0.3547

  free energy =  -0.143331699801E+04  energy without entropy=  -0.143325621807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0716
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.3304: real time    3.3307
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4703: real time    3.4978

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2620808E-03  (-0.3849396E-03)
 number of electron     895.9999678 magnetization 
 augmentation part      199.7398584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1886  1.9797  1.9335  1.9335  1.3603  1.3263  1.3263  1.1976  1.1088  1.1088
  0.8986  0.8986  0.6092  0.6092  0.6743  0.6743  0.1601  0.5244  0.5244  0.2682
  0.2682  0.5101  0.5101  0.4684  0.4684  0.4319  0.4319  0.4025  0.4025  0.3439
  0.3439  0.4948  0.4712  0.3106  0.3311  0.3950  0.3684

  free energy =  -0.143331726009E+04  energy without entropy=  -0.143325619792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3377(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0587: real time    0.0883
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.1628: real time    2.1630
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2477: real time    2.2769

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2511615E-04  (-0.4449679E-04)
 number of electron     895.9999678 magnetization 
 augmentation part      199.7398584 magnetization 

  free energy =  -0.143331728521E+04  energy without entropy=  -0.143325640085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5667: real time    0.5671
    STRESS:  cpu time    0.1951: real time    0.1951
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.58805-16530.46922-17594.16369   262.48981  -347.68428  -122.82876
  Hartree  2602.35978  3089.96769  2293.21790   102.84663  -327.44042   -95.96770
  E(xc)   -3992.16531 -3991.19057 -3992.06091     1.21853     0.88558     0.78287
  Local    2221.98492  1157.71786  3006.29835  -349.61748   680.20248   217.67835
  n-local -2684.34291 -2684.34291 -2684.34291     0.00000     0.00000     0.00000
  augment  1408.37970  1408.37970  1408.37970     0.00000     0.00000     0.00000
  Kinetic 10510.62147 10507.46216 10513.08311    -1.35175    -2.24700     1.11713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.38187   -18.10676   -25.21992    15.58574     3.71635     0.78189
  in kB     -16.60951   -12.86229   -17.91518    11.07146     2.63994     0.55542
  external pressure =      -15.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.79 kB
  Total+kin.     3.585       7.127      -2.339      10.502       3.227       2.956


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.31728521 eV

  energy  without entropy=    -1433.25640085  energy(sigma->0) =    -1433.29699042
 
 d Force =-0.3718604E+00[-0.506E+00,-0.238E+00]  d Energy =-0.3721026E+00 0.242E-03
 d Force =-0.4451595E+01[-0.629E+01,-0.261E+01]  d Ewald  =-0.4449620E+01-0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1343


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.317285  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.918598 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5215: real time    0.6363
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4623.89       4596.05

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.2975: real time   15.7007


--------------------------------------- Iteration   3378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0724
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7249: real time    3.7252
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8513: real time    3.8873

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3834391E+00  (-0.4027455E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.7475895 magnetization 

  free energy =  -0.143293382097E+04  energy without entropy=  -0.143288158702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0694
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6599: real time    3.6601
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7975: real time    3.8241

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7026971E-02  (-0.7665975E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.7493296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  2.2184  1.9870  1.9338  1.9338  1.3977  1.3977  1.3133  1.3133  1.1142  1.1142
  0.8791  0.8791  0.7839  0.7839  0.6295  0.6295  0.5026  0.5026  0.5385  0.5385
  0.1593  0.5314  0.5314  0.5183  0.5183  0.2407  0.4329  0.4329  0.2915  0.2915
  0.3559  0.3559  0.3949  0.3949  0.3214  0.4560  0.3497  0.3821  0.4032

  free energy =  -0.143294084794E+04  energy without entropy=  -0.143288836421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0711: real time    0.1004
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3472: real time    3.3475
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5112: real time    3.5439

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2742951E-03  (-0.4344673E-03)
 number of electron     895.9999755 magnetization 
 augmentation part      199.7484084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  2.2741  1.8785  1.8785  1.9211  1.3866  1.3866  1.2187  1.0064  0.8739  0.8739
  0.8001  0.8001  0.6823  0.6823  0.4857  0.4857  0.5991  0.5991  0.5706  0.4974
  0.4974  0.2268  0.2785  0.2785  0.4344  0.4344  0.3885  0.3885  0.3442  0.3442
  0.3297  0.4187  0.3699  0.3699  0.3887

  free energy =  -0.143294112224E+04  energy without entropy=  -0.143288852579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3378(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0834
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2375: real time    2.2378
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3057: real time    2.3486

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4345344E-04  (-0.5373477E-04)
 number of electron     895.9999755 magnetization 
 augmentation part      199.7484084 magnetization 

  free energy =  -0.143294116569E+04  energy without entropy=  -0.143288851859E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.49828-16525.89653-17589.46305   263.11959  -334.64001  -116.10000
  Hartree  2597.30233  3093.58341  2297.87802   102.93905  -317.73263   -95.22748
  E(xc)   -3992.31042 -3991.25123 -3992.22961     0.96199     0.79784     0.79763
  Local    2233.83496  1150.65773  2997.61321  -349.46010   657.85268   210.78958
  n-local -2685.44701 -2685.44701 -2685.44701     0.00000     0.00000     0.00000
  augment  1408.22385  1408.22385  1408.22385     0.00000     0.00000     0.00000
  Kinetic 10510.97901 10508.39011 10515.06572    -1.82699    -1.75969     0.49170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.54704   -17.37115   -23.99035    15.73354     4.51819     0.75143
  in kB     -16.72683   -12.33974   -17.04174    11.17645     3.20953     0.53379
  external pressure =      -15.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      3.22 kB
  Total+kin.     3.737       7.627      -1.717      10.525       3.648       2.713


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.94116569 eV

  energy  without entropy=    -1432.88851859  energy(sigma->0) =    -1432.92361666
 
 d Force =-0.3758615E+00[-0.508E+00,-0.243E+00]  d Energy =-0.3761195E+00 0.258E-03
 d Force =-0.3364582E+01[-0.519E+01,-0.154E+01]  d Ewald  =-0.3362721E+01-0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1427


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.941166  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.542478 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.6429
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4625.58       4592.11

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4077: real time   15.8065


--------------------------------------- Iteration   3379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0708
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7216: real time    3.7220
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8474: real time    3.8814

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3815574E+00  (-0.4877601E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7578029 magnetization 

  free energy =  -0.143255956487E+04  energy without entropy=  -0.143251184015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0829
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6141: real time    3.6145
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7441: real time    3.7933

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8062647E-02  (-0.8658866E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7580921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.2801  1.9061  1.9061  1.9340  1.3830  1.3830  1.2865  1.1278  0.9836  0.8204
  0.8204  0.7530  0.7530  0.7863  0.6461  0.6461  0.4761  0.4761  0.6030  0.5749
  0.5749  0.2219  0.2636  0.2636  0.4412  0.4412  0.3543  0.3543  0.4087  0.4087
  0.4754  0.4494  0.4494  0.3183  0.3563  0.3563  0.3914

  free energy =  -0.143256762752E+04  energy without entropy=  -0.143251994918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.0934
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4325: real time    3.4328
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5898: real time    3.6209

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3841239E-03  (-0.5017872E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7577762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  2.2512  1.9922  1.8954  1.8954  1.3809  1.3809  1.1941  1.1941  1.1051  0.8226
  0.8226  0.7617  0.7617  0.7900  0.6127  0.6127  0.6432  0.6432  0.4695  0.4695
  0.5657  0.5657  0.2185  0.2629  0.2629  0.4232  0.4232  0.4379  0.4379  0.3575
  0.3575  0.3341  0.3341  0.3322  0.4568  0.4568  0.4399  0.3937

  free energy =  -0.143256801164E+04  energy without entropy=  -0.143252045282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3379(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0656
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2483: real time    2.2485
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3114: real time    2.3417

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3727191E-04  (-0.5271817E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.7577762 magnetization 

  free energy =  -0.143256804892E+04  energy without entropy=  -0.143252052864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5681: real time    0.5684
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.63996-16524.17658-17582.87720   262.82420  -321.74753  -110.03730
  Hartree  2592.01732  3095.15638  2303.47958   102.48187  -308.05724   -94.90283
  E(xc)   -3992.46140 -3991.32931 -3992.40884     0.70335     0.71250     0.80281
  Local    2246.11361  1148.45575  2986.13152  -347.92887   635.59993   205.07077
  n-local -2686.53887 -2686.53887 -2686.53887     0.00000     0.00000     0.00000
  augment  1408.05396  1408.05396  1408.05396     0.00000     0.00000     0.00000
  Kinetic 10511.35744 10509.24462 10517.04306    -2.27254    -1.26404    -0.22509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.72938   -16.76552   -22.74826    15.80801     5.24361     0.70835
  in kB     -16.85636   -11.90953   -16.15941    11.22935     3.72484     0.50318
  external pressure =      -14.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      3.61 kB
  Total+kin.     3.858       8.021      -1.048      10.491       4.013       2.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56804892 eV

  energy  without entropy=    -1432.52052864  energy(sigma->0) =    -1432.55220883
 
 d Force =-0.3726680E+00[-0.504E+00,-0.242E+00]  d Energy =-0.3731168E+00 0.449E-03
 d Force =-0.2165689E+01[-0.398E+01,-0.356E+00]  d Ewald  =-0.2163980E+01-0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1283


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.568049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.169361 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5186: real time    0.6516
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4626.56       4592.95

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4352: real time   15.8212


--------------------------------------- Iteration   3380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7158: real time    3.7162
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8417: real time    3.8721

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3699982E+00  (-0.4461500E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.7660285 magnetization 

  free energy =  -0.143219801341E+04  energy without entropy=  -0.143215248351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0674
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6579: real time    3.6582
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7957: real time    3.8190

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7818020E-02  (-0.8434350E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7662349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  2.0974  2.0974  1.5916  1.4529  1.4529  1.2331  1.2331  1.2513  0.8154  0.8154
  0.9008  0.9008  0.7061  0.7061  0.4618  0.4618  0.6716  0.5484  0.5484  0.2020
  0.2020  0.2748  0.3996  0.3996  0.5156  0.4931  0.4931  0.3320  0.3320  0.4138
  0.4138  0.3870  0.3870  0.3936  0.3936

  free energy =  -0.143220583143E+04  energy without entropy=  -0.143216032224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0761
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3850: real time    3.3854
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5288: real time    3.5559

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3574391E-03  (-0.4675406E-03)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7673527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  2.0933  2.0933  1.5063  1.5063  1.3817  1.3817  1.2768  1.2768  0.9248  0.8975
  0.7846  0.7846  0.8004  0.6431  0.6431  0.7097  0.4688  0.4688  0.5055  0.5055
  0.2171  0.2171  0.5404  0.5404  0.3902  0.3902  0.2836  0.2930  0.2930  0.4340
  0.4340  0.4270  0.3973  0.3973  0.3874  0.3874

  free energy =  -0.143220618887E+04  energy without entropy=  -0.143216054914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3380(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0723
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2157: real time    2.2179
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2948: real time    2.3225

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3548155E-04  (-0.5278430E-04)
 number of electron     896.0000031 magnetization 
 augmentation part      199.7673527 magnetization 

  free energy =  -0.143220622435E+04  energy without entropy=  -0.143216062323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.99163-16525.39490-17574.45109   261.62125  -309.06007  -104.72701
  Hartree  2586.46313  3094.24841  2310.50589   101.52480  -298.56280   -95.10888
  E(xc)   -3992.60042 -3991.40894 -3992.58352     0.44731     0.63563     0.80163
  Local    2258.86875  1151.65663  2971.41396  -345.09154   613.67038   200.73439
  n-local -2687.65842 -2687.65842 -2687.65842     0.00000     0.00000     0.00000
  augment  1407.92056  1407.92056  1407.92056     0.00000     0.00000     0.00000
  Kinetic 10511.78125 10510.03653 10519.00911    -2.69053    -0.77800    -1.03514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.84826   -16.23160   -21.47499    15.81129     5.90514     0.66499
  in kB     -16.94081   -11.53025   -15.25494    11.23168     4.19476     0.47238
  external pressure =      -14.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.01 kB
  Total+kin.     4.002       8.350      -0.316      10.404       4.333       2.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20622435 eV

  energy  without entropy=    -1432.16062323  energy(sigma->0) =    -1432.19102398
 
 d Force =-0.3613577E+00[-0.491E+00,-0.232E+00]  d Energy =-0.3618246E+00 0.467E-03
 d Force =-0.8580753E+00[-0.265E+01, 0.938E+00]  d Ewald  =-0.8565487E+00-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1302


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.206224  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.807537 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5320: real time    0.6379
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4627.83       4595.20

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.3994: real time   15.7966


--------------------------------------- Iteration   3381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0830
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7599: real time    3.7603
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8872: real time    3.9332

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3481022E+00  (-0.3629823E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7783807 magnetization 

  free energy =  -0.143185808665E+04  energy without entropy=  -0.143181211258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6649: real time    3.6653
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8260

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6388021E-02  (-0.7024556E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7767122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7414
  2.1206  2.1206  1.5353  1.5353  1.4671  1.4671  1.3039  1.3039  1.1105  0.8558
  0.8558  0.6542  0.6542  0.5108  0.5108  0.7513  0.7513  0.6778  0.6778  0.4690
  0.4690  0.5499  0.2669  0.2669  0.2414  0.2672  0.2672  0.3844  0.3844  0.4689
  0.4689  0.4381  0.4381  0.3470  0.3900  0.3900  0.4003  0.4003

  free energy =  -0.143186447467E+04  energy without entropy=  -0.143181869458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0948
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4066: real time    3.4070
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5549: real time    3.5982

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3062797E-03  (-0.4154745E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7763593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7433
  2.1176  2.1176  1.5287  1.5287  1.5279  1.5279  1.3028  1.3028  1.1103  0.9672
  0.9672  0.6786  0.6786  0.4879  0.4879  0.7125  0.7125  0.5617  0.5617  0.6518
  0.6518  0.2023  0.2023  0.5617  0.2465  0.4738  0.4738  0.3875  0.3875  0.3013
  0.3013  0.3360  0.4280  0.4280  0.4056  0.4056  0.3905  0.4371  0.4371

  free energy =  -0.143186478095E+04  energy without entropy=  -0.143181893575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3381(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0839
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1366: real time    2.1369
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2108: real time    2.2479

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1064777E-04  (-0.4631241E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      199.7763593 magnetization 

  free energy =  -0.143186479159E+04  energy without entropy=  -0.143181897403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.6132: real time    0.6134
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.52103-16529.62705-17564.23814   259.53006  -296.62730  -100.24690
  Hartree  2580.99025  3091.26972  2318.37567   100.01723  -289.26365   -95.99046
  E(xc)   -3992.73294 -3991.49514 -3992.75746     0.20048     0.57078     0.79453
  Local    2271.67490  1159.89032  2954.10269  -340.94237   592.14822   197.98244
  n-local -2688.73507 -2688.73507 -2688.73507     0.00000     0.00000     0.00000
  augment  1407.79542  1407.79542  1407.79542     0.00000     0.00000     0.00000
  Kinetic 10512.21943 10510.73450 10520.88558    -3.07805    -0.36749    -1.91860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.94053   -15.79878   -20.20280    15.72736     6.46056     0.62101
  in kB     -17.00635   -11.22279   -14.35122    11.17206     4.58932     0.44114
  external pressure =      -14.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.40 kB
  Total+kin.     4.136       8.596       0.462      10.258       4.582       1.975


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.86479159 eV

  energy  without entropy=    -1431.81897403  energy(sigma->0) =    -1431.84951907
 
 d Force =-0.3409157E+00[-0.468E+00,-0.214E+00]  d Energy =-0.3414328E+00 0.517E-03
 d Force = 0.5474633E+00[-0.124E+01, 0.233E+01]  d Ewald  = 0.5487472E+00-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.864792  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.466104 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5247: real time    0.6481
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4631.77       4595.48

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4645: real time   15.8741


--------------------------------------- Iteration   3382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0906
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7610: real time    3.7613
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8866: real time    3.9404

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3195349E+00  (-0.4429197E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7853624 magnetization 

  free energy =  -0.143154524604E+04  energy without entropy=  -0.143149856945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0762
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6463: real time    3.6467
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8172

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7331216E-02  (-0.7961637E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7884292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7484
  2.1210  2.1210  1.7663  1.7663  1.3921  1.2684  1.2684  1.0845  1.0845  0.9054
  0.9054  0.6939  0.6939  0.6048  0.6048  0.5696  0.5696  0.5977  0.2989  0.2989
  0.2209  0.4358  0.4358  0.4983  0.4983  0.3736  0.3736  0.4381  0.4381  0.4151
  0.4151  0.4149  0.3328  0.3328  0.3512  0.3512

  free energy =  -0.143155257725E+04  energy without entropy=  -0.143150588457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0708
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3787: real time    3.3791
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5226: real time    3.5442

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3767695E-03  (-0.4650774E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7874847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7462
  2.1368  2.0939  1.7667  1.7667  1.3868  1.3062  1.3062  1.0903  1.0903  0.9126
  0.9126  0.7250  0.7250  0.6052  0.6052  0.6837  0.5941  0.5941  0.2638  0.2638
  0.4320  0.4320  0.2515  0.4782  0.4782  0.3798  0.3798  0.3091  0.3091  0.3853
  0.3853  0.3543  0.4677  0.4677  0.4281  0.4281  0.4127

  free energy =  -0.143155295402E+04  energy without entropy=  -0.143150617150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3382(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2183: real time    2.2186
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2893: real time    2.3167

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3876408E-04  (-0.5339967E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7874847 magnetization 

  free energy =  -0.143155299278E+04  energy without entropy=  -0.143150621996E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.18743-16536.93658-17552.29999   256.56938  -284.49394   -96.66478
  Hartree  2575.12291  3086.08188  2327.48152    98.06617  -280.24837   -97.26060
  E(xc)   -3992.84560 -3991.57480 -3992.91918    -0.03349     0.52087     0.78188
  Local    2284.95986  1173.35636  2933.87581  -335.60544   571.20156   196.55140
  n-local -2689.76346 -2689.76346 -2689.76346     0.00000     0.00000     0.00000
  augment  1407.72043  1407.72043  1407.72043     0.00000     0.00000     0.00000
  Kinetic 10512.69446 10511.36147 10522.62571    -3.41985    -0.04986    -2.86477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.93031   -15.38616   -18.91064    15.57676     6.93026     0.54313
  in kB     -16.99909   -10.92969   -13.43333    11.06508     4.92297     0.38581
  external pressure =      -13.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      4.81 kB
  Total+kin.     4.312       8.813       1.305      10.069       4.780       1.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.55299278 eV

  energy  without entropy=    -1431.50621996  energy(sigma->0) =    -1431.53740184
 
 d Force =-0.3113001E+00[-0.437E+00,-0.186E+00]  d Energy =-0.3117988E+00 0.499E-03
 d Force = 0.2036669E+01[ 0.261E+00, 0.381E+01]  d Ewald  = 0.2037721E+01-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.552993  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.154305 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5261: real time    0.6196
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4631.34       4594.08

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4323: real time   15.7517


--------------------------------------- Iteration   3383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0651
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7743: real time    3.7747
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9018: real time    3.9298

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2811502E+00  (-0.5329365E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7993104 magnetization 

  free energy =  -0.143127180379E+04  energy without entropy=  -0.143122480595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0790
    SETDIJ:  cpu time    0.0249: real time    0.0264
     EDDAV:  cpu time    3.6581: real time    3.6584
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0087: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8342

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7976281E-02  (-0.8602230E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7965984 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  2.2917  1.8962  1.8962  1.8728  1.4349  1.2986  1.2986  1.1071  1.1071  0.9002
  0.9002  0.7876  0.7876  0.8243  0.8243  0.7047  0.5840  0.5840  0.4620  0.4620
  0.1796  0.5116  0.5116  0.3523  0.3523  0.4761  0.4761  0.4360  0.4360  0.3032
  0.3623  0.3623  0.3289  0.3289  0.3878  0.3878  0.3822  0.3822  0.4206

  free energy =  -0.143127978007E+04  energy without entropy=  -0.143123252591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0683
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4155: real time    3.4158
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5565: real time    3.5788

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3750485E-03  (-0.5241127E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7971013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7522
  2.2243  1.9291  1.8863  1.8863  1.3277  1.1516  1.1516  0.9779  0.9779  0.9344
  0.9344  0.7741  0.7741  0.5298  0.5298  0.5871  0.5871  0.6422  0.4318  0.4318
  0.2265  0.5517  0.3397  0.3397  0.2875  0.3351  0.3351  0.4222  0.4222  0.3435
  0.4238  0.4238  0.4097  0.3990  0.3990

  free energy =  -0.143128015512E+04  energy without entropy=  -0.143123324660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3383(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0703: real time    0.0939
    SETDIJ:  cpu time    0.0239: real time    0.0245
     EDDAV:  cpu time    2.2173: real time    2.2175
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3133: real time    2.3377

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2000947E-04  (-0.6718984E-04)
 number of electron     895.9999991 magnetization 
 augmentation part      199.7971013 magnetization 

  free energy =  -0.143128017512E+04  energy without entropy=  -0.143123306698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5591: real time    0.5595
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.94213-16547.36835-17538.70448   252.75817  -272.70237   -94.03543
  Hartree  2569.36721  3078.31274  2337.04047    95.53664  -271.60878   -99.09928
  E(xc)   -3992.94895 -3991.65765 -3993.07550    -0.24857     0.49393     0.76796
  Local    2298.03168  1192.34746  2911.47952  -328.95745   550.98076   196.66911
  n-local -2690.70871 -2690.70871 -2690.70871     0.00000     0.00000     0.00000
  augment  1407.65815  1407.65815  1407.65815     0.00000     0.00000     0.00000
  Kinetic 10513.15170 10511.88976 10524.13110    -3.71741     0.14273    -3.83183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.02252   -15.15807   -17.81093    15.37137     7.30628     0.47053
  in kB     -17.06460   -10.76766   -12.65214    10.91918     5.19008     0.33424
  external pressure =      -13.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      5.11 kB
  Total+kin.     4.380       8.886       2.067       9.851       4.923       1.505


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.28017512 eV

  energy  without entropy=    -1431.23306698  energy(sigma->0) =    -1431.26447241
 
 d Force =-0.2726671E+00[-0.396E+00,-0.150E+00]  d Energy =-0.2728177E+00 0.151E-03
 d Force = 0.3590346E+01[ 0.182E+01, 0.536E+01]  d Ewald  = 0.3591163E+01-0.818E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1495


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.280175  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.881488 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5186: real time    0.6305
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4630.08       4597.17

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5279: real time   15.9354


--------------------------------------- Iteration   3384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0784
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7325: real time    3.7328
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8585: real time    3.9006

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2327435E+00  (-0.4620017E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.8053605 magnetization 

  free energy =  -0.143104741159E+04  energy without entropy=  -0.143100189314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0746
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6613: real time    3.6616
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8296

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6764148E-02  (-0.7529499E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.8033469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  2.2273  1.9665  1.9665  1.9518  1.2722  1.2722  1.1970  1.1970  1.0310  1.0310
  0.8928  0.7651  0.7651  0.6294  0.6294  0.5245  0.5245  0.1838  0.6445  0.4339
  0.4339  0.3073  0.3073  0.5886  0.5562  0.4686  0.4686  0.3395  0.3395  0.3925
  0.3925  0.3220  0.3536  0.3958  0.3958  0.4279  0.4279

  free energy =  -0.143105417574E+04  energy without entropy=  -0.143100883779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0721
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4752: real time    3.4755
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6105: real time    3.6433

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3304333E-03  (-0.5112652E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.8038427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7583
  2.1253  2.1253  1.8338  1.8338  1.5665  1.3426  1.2258  1.2258  0.9634  0.9634
  0.9171  0.7968  0.7968  0.6881  0.6881  0.5318  0.5318  0.4373  0.4373  0.5680
  0.5680  0.1833  0.6060  0.3307  0.3307  0.5290  0.5290  0.4201  0.4201  0.3464
  0.3464  0.3183  0.3183  0.3273  0.4195  0.4195  0.4022  0.4022

  free energy =  -0.143105450617E+04  energy without entropy=  -0.143100940297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3384(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0841
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2633: real time    2.2635
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3338: real time    2.3735

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1334796E-04  (-0.6904880E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.8038427 magnetization 

  free energy =  -0.143105449282E+04  energy without entropy=  -0.143100929688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5570: real time    0.5576
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.72872-16560.94214-17523.52824   248.11357  -261.29415   -92.39983
  Hartree  2563.49618  3068.14912  2347.57785    92.76383  -263.22362  -101.64404
  E(xc)   -3993.03622 -3991.74068 -3993.22336    -0.44049     0.48698     0.75795
  Local    2311.11094  1216.67153  2886.46453  -321.38975   531.37259   198.56282
  n-local -2691.54820 -2691.54820 -2691.54820     0.00000     0.00000     0.00000
  augment  1407.60786  1407.60786  1407.60786     0.00000     0.00000     0.00000
  Kinetic 10513.58094 10512.33944 10525.34778    -3.96594     0.21863    -4.79440
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.14870   -15.09455   -16.93325    15.08122     7.56044     0.48249
  in kB     -17.15423   -10.72254   -12.02868    10.71307     5.37062     0.34274
  external pressure =      -13.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.31 kB
  Total+kin.     4.385       8.829       2.730       9.584       4.996       1.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.05449282 eV

  energy  without entropy=    -1431.00929688  energy(sigma->0) =    -1431.03942751
 
 d Force =-0.2256180E+00[-0.347E+00,-0.104E+00]  d Energy =-0.2256823E+00 0.643E-04
 d Force = 0.5183513E+01[ 0.341E+01, 0.696E+01]  d Ewald  = 0.5184136E+01-0.622E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.054493  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.655805 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5321: real time    0.6583
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4630.92       4598.02

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5505: real time   15.9337


--------------------------------------- Iteration   3385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1009
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7413: real time    3.7420
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.9329

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1789916E+00  (-0.4747999E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8118711 magnetization 

  free energy =  -0.143087551462E+04  energy without entropy=  -0.143083569389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0815
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7096: real time    3.7114
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8530: real time    3.8877

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6826712E-02  (-0.7548103E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8122509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.3089  2.0877  1.9747  1.9747  1.6337  1.2712  1.2712  1.2123  1.0769  1.0769
  0.9037  0.6773  0.6773  0.5393  0.5393  0.6746  0.6131  0.6131  0.5807  0.4707
  0.4707  0.4244  0.4244  0.3260  0.3260  0.2979  0.2979  0.4205  0.4205  0.3027
  0.3027  0.4071  0.3556  0.3556  0.3751

  free energy =  -0.143088234133E+04  energy without entropy=  -0.143084255833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0766
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.5810: real time    3.5813
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7297: real time    3.7539

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2678634E-03  (-0.5360038E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8110664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.2253  2.2253  1.9780  1.9780  1.6467  1.3072  1.3072  1.2425  1.1011  1.1011
  0.8320  0.6807  0.6807  0.7303  0.5462  0.5462  0.6459  0.5828  0.5828  0.5969
  0.4243  0.4243  0.4357  0.4357  0.3496  0.3496  0.3033  0.3033  0.2711  0.2711
  0.4206  0.4206  0.3459  0.3459  0.4088  0.3762

  free energy =  -0.143088260920E+04  energy without entropy=  -0.143084261338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3385(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0785
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2902: real time    2.2904
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3569: real time    2.3975

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.5431335E-05  (-0.7213656E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8110664 magnetization 

  free energy =  -0.143088260376E+04  energy without entropy=  -0.143084269471E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0657: real time    0.0659
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.48707-16577.64320-17506.85345   242.65139  -250.30840   -91.78273
  Hartree  2557.32932  3055.52375  2358.92359    89.48575  -254.92021  -104.51659
  E(xc)   -3993.09387 -3991.81564 -3993.35832    -0.60660     0.49358     0.74413
  Local    2324.32277  1246.41627  2859.08948  -312.67316   512.19129   201.73742
  n-local -2692.32127 -2692.32127 -2692.32127     0.00000     0.00000     0.00000
  augment  1407.58198  1407.58198  1407.58198     0.00000     0.00000     0.00000
  Kinetic 10514.01893 10512.78187 10526.30543    -4.14102     0.19747    -5.69572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.28068   -15.10772   -16.26403    14.71636     7.65374     0.48652
  in kB     -17.24798   -10.73189   -11.55329    10.45389     5.43690     0.34560
  external pressure =      -13.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.45 kB
  Total+kin.     4.346       8.702       3.304       9.280       4.974       1.253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.88260376 eV

  energy  without entropy=    -1430.84269471  energy(sigma->0) =    -1430.86930074
 
 d Force =-0.1718135E+00[-0.292E+00,-0.517E-01]  d Energy =-0.1718891E+00 0.756E-04
 d Force = 0.6783850E+01[ 0.500E+01, 0.856E+01]  d Ewald  = 0.6784316E+01-0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1158


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.882604  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.483916 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5284: real time    0.6236
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4632.47       4596.89

    ORTHCH:  cpu time    0.2589: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7768: real time   16.1432


--------------------------------------- Iteration   3386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7690: real time    3.7694
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8961: real time    3.9300

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1214761E+00  (-0.5067455E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8206548 magnetization 

  free energy =  -0.143076113314E+04  energy without entropy=  -0.143072999897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0993
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6545: real time    3.6548
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0615
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7928: real time    3.8552

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7059037E-02  (-0.7816673E-02)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8170921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.2139  2.2139  2.0057  2.0057  1.5885  1.5885  1.3280  1.1808  1.1808  1.0484
  1.0484  0.7159  0.7159  0.5398  0.5398  0.6225  0.6225  0.6729  0.6518  0.4482
  0.4482  0.5436  0.3157  0.3157  0.2500  0.4692  0.4692  0.4267  0.4267  0.3144
  0.3144  0.4615  0.3677  0.3677  0.3578  0.3578  0.3790  0.4336

  free energy =  -0.143076819218E+04  energy without entropy=  -0.143073715240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0839
    SETDIJ:  cpu time    0.0258: real time    0.0265
     EDDAV:  cpu time    3.5344: real time    3.5347
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6817: real time    3.7113

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3259669E-03  (-0.5420452E-03)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8172832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2611  2.2611  1.9831  1.9831  1.6234  1.6234  1.2759  1.1617  1.1617  1.0445
  1.0445  0.7210  0.7210  0.7397  0.6338  0.6338  0.6272  0.6272  0.5205  0.5205
  0.4575  0.4575  0.5557  0.5557  0.4335  0.4335  0.3123  0.3123  0.2647  0.4323
  0.4323  0.3140  0.3140  0.3523  0.3523  0.4029  0.3868  0.3297  0.3512

  free energy =  -0.143076851815E+04  energy without entropy=  -0.143073741286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3386(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0786
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1620: real time    2.1622
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2435: real time    2.2690

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1639256E-04  (-0.6297119E-04)
 number of electron     896.0000074 magnetization 
 augmentation part      199.8172832 magnetization 

  free energy =  -0.143076853454E+04  energy without entropy=  -0.143073745039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17173.15421-16597.41099-17488.77106   236.38656  -239.78541   -92.19028
  Hartree  2550.78318  3041.14429  2371.27043    85.69737  -247.07902  -107.94833
  E(xc)   -3993.13534 -3991.88600 -3993.47429    -0.75046     0.52015     0.73109
  Local    2337.64047  1280.68309  2829.20619  -302.84421   493.91646   206.44792
  n-local -2692.96433 -2692.96433 -2692.96433     0.00000     0.00000     0.00000
  augment  1407.57141  1407.57141  1407.57141     0.00000     0.00000     0.00000
  Kinetic 10514.39567 10513.14780 10526.88247    -4.21693     0.08444    -6.50605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.49464   -15.34621   -15.91066    14.27233     7.65662     0.53435
  in kB     -17.39997   -10.90131   -11.30226    10.13847     5.43894     0.37958
  external pressure =      -13.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.44 kB
  Total+kin.     4.206       8.401       3.715       8.936       4.911       1.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.76853454 eV

  energy  without entropy=    -1430.73745039  energy(sigma->0) =    -1430.75817316
 
 d Force =-0.1136195E+00[-0.233E+00, 0.596E-02]  d Energy =-0.1140692E+00 0.450E-03
 d Force = 0.8352215E+01[ 0.656E+01, 0.101E+02]  d Ewald  = 0.8352552E+01-0.337E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.768535  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.369847 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5283: real time    0.6504
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4633.59       4597.45

    ORTHCH:  cpu time    0.2601: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5785: real time   15.9429


--------------------------------------- Iteration   3387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0869
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7937: real time    3.7940
       DOS:  cpu time    0.0021: real time    1.2082
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9210: real time    5.1774

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6198900E-01  (-0.4955157E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8223140 magnetization 

  free energy =  -0.143070652914E+04  energy without entropy=  -0.143068755367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.8437
    SETDIJ:  cpu time    0.0250: real time    0.0257
     EDDAV:  cpu time    3.7038: real time    3.7045
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8326: real time    4.6448

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7010691E-02  (-0.7668867E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.8201432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.1686  2.1686  1.9517  1.7001  1.6009  1.6009  1.3582  1.0286  1.0286  1.0172
  0.8072  0.8072  0.7495  0.7495  0.5873  0.5873  0.5084  0.5084  0.5534  0.4310
  0.4310  0.4663  0.4663  0.4410  0.4410  0.2651  0.2881  0.2881  0.3275  0.3275
  0.3390  0.3390  0.4186  0.4186  0.3574  0.3924

  free energy =  -0.143071353984E+04  energy without entropy=  -0.143069474951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0771
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4821: real time    3.4824
       DOS:  cpu time    0.0021: real time    0.3544
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6248: real time    4.0037

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3152173E-03  (-0.5041985E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8218537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.2531  2.2531  1.9526  1.6233  1.6233  1.5128  1.5128  1.0681  1.0681  0.9478
  0.7780  0.7780  0.6613  0.6613  0.6955  0.6955  0.5252  0.5252  0.5645  0.4979
  0.4979  0.4286  0.4286  0.4578  0.4578  0.2552  0.2861  0.2861  0.3328  0.3328
  0.3747  0.3747  0.3339  0.3339  0.4219  0.4219  0.3926

  free energy =  -0.143071385505E+04  energy without entropy=  -0.143069507159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3387(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.1401
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1648: real time    2.1650
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2353: real time    2.3329

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2773638E-04  (-0.5766133E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.8218537 magnetization 

  free energy =  -0.143071388279E+04  energy without entropy=  -0.143069499080E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17179.66968-16620.13505-17469.37838   229.33163  -229.76852   -93.61021
  Hartree  2544.68445  3024.70224  2384.05094    81.39602  -239.75034  -111.90276
  E(xc)   -3993.14120 -3991.93869 -3993.55547    -0.86374     0.56491     0.72107
  Local    2350.27028  1319.75978  2797.63399  -291.83038   476.65054   212.60933
  n-local -2693.50082 -2693.50082 -2693.50082     0.00000     0.00000     0.00000
  augment  1407.62180  1407.62180  1407.62180     0.00000     0.00000     0.00000
  Kinetic 10514.72434 10513.50856 10527.07825    -4.20809    -0.10246    -7.22296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.64231   -15.61365   -15.68116    13.82544     7.59414     0.59447
  in kB     -17.50487   -11.09129   -11.13924     9.82102     5.39456     0.42229
  external pressure =      -13.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.41 kB
  Total+kin.     4.073       8.064       4.097       8.609       4.824       1.195


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.71388279 eV

  energy  without entropy=    -1430.69499080  energy(sigma->0) =    -1430.70758546
 
 d Force =-0.5424773E-01[-0.175E+00, 0.661E-01]  d Energy =-0.5465175E-01 0.404E-03
 d Force = 0.9846735E+01[ 0.803E+01, 0.117E+02]  d Ewald  = 0.9846994E+01-0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1596


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.713883  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.315195 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5364: real time    0.6909
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4636.83       4598.02

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5843: real time   18.4223


--------------------------------------- Iteration   3388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1119
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7344: real time    3.7352
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8608: real time    3.9368

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4483980E-02  (-0.4949293E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8300120 magnetization 

  free energy =  -0.143070937107E+04  energy without entropy=  -0.143070494439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6774: real time    3.6777
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8179: real time    3.8405

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7579590E-02  (-0.8247663E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8251619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.3040  2.0572  1.8828  1.8509  1.8509  1.4641  1.4641  1.0846  1.0846  1.0573
  0.9401  0.7923  0.7923  0.7851  0.7851  0.6634  0.6634  0.5252  0.5252  0.4323
  0.4323  0.3184  0.3184  0.2875  0.2875  0.4634  0.4634  0.4251  0.4251  0.4902
  0.4902  0.2656  0.4051  0.4051  0.3347  0.3347  0.4169  0.4053  0.4053

  free energy =  -0.143071695066E+04  energy without entropy=  -0.143071267250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0744
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4597: real time    3.4603
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5902: real time    3.6290

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3428612E-03  (-0.5041000E-03)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8255762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.2394  2.0067  1.7970  1.7970  1.4171  1.4171  1.1285  1.1285  1.0763  1.0763
  0.9254  0.7591  0.7591  0.6266  0.6266  0.6434  0.3778  0.3778  0.4626  0.4626
  0.2565  0.2981  0.2981  0.4464  0.4464  0.3600  0.3600  0.5091  0.5091  0.3468
  0.4305  0.4305  0.4405  0.3946  0.3946

  free energy =  -0.143071729352E+04  energy without entropy=  -0.143071308533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3388(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.1010
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1592: real time    2.1609
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2209: real time    2.2895

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3974362E-04  (-0.5812479E-04)
 number of electron     896.0000182 magnetization 
 augmentation part      199.8255762 magnetization 

  free energy =  -0.143071733327E+04  energy without entropy=  -0.143071313262E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.97407-16645.65326-17448.78257   221.49655  -220.30520   -96.00983
  Hartree  2538.52378  3006.39385  2397.41760    76.79025  -232.78540  -116.19055
  E(xc)   -3993.11443 -3991.97512 -3993.61377    -0.95266     0.62071     0.71325
  Local    2362.64770  1363.26504  2764.22909  -279.91452   460.23982   219.96796
  n-local -2693.88614 -2693.88614 -2693.88614     0.00000     0.00000     0.00000
  augment  1407.71332  1407.71332  1407.71332     0.00000     0.00000     0.00000
  Kinetic 10514.97875 10513.83855 10526.91788    -4.11553    -0.31638    -7.81376
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.74257   -15.93524   -15.63606    13.30408     7.45355     0.66707
  in kB     -17.57609   -11.31973   -11.10720     9.45066     5.29469     0.47386
  external pressure =      -13.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.34 kB
  Total+kin.     3.931       7.674       4.402       8.248       4.705       1.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.71733327 eV

  energy  without entropy=    -1430.71313262  energy(sigma->0) =    -1430.71593305
 
 d Force = 0.3477408E-02[-0.118E+00, 0.125E+00]  d Energy = 0.3450478E-02 0.269E-04
 d Force = 0.1122619E+02[ 0.938E+01, 0.131E+02]  d Ewald  = 0.1122644E+02-0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.717333  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.318646 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5228: real time    0.6080
    FEWALD:  cpu time    0.0087: real time    0.0133

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4637.25       4596.19

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.4217: real time   15.8225


--------------------------------------- Iteration   3389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1236
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7544: real time    3.7548
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8806: real time    3.9677

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4922922E-01  (-0.5608152E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.8323997 magnetization 

  free energy =  -0.143076652275E+04  energy without entropy=  -0.143077725131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0722
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6999: real time    3.7003
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8405: real time    3.8675

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7859263E-02  (-0.8522091E-02)
 number of electron     896.0000105 magnetization 
 augmentation part      199.8260304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.2300  1.9245  1.9245  1.8040  1.4162  1.4162  1.2667  1.2667  1.0596  1.0596
  0.9823  0.7371  0.7371  0.7277  0.7277  0.6223  0.6223  0.5457  0.5457  0.4651
  0.4651  0.3720  0.3720  0.2633  0.3146  0.3146  0.3558  0.3558  0.5074  0.4570
  0.4570  0.4137  0.4137  0.4130  0.3472  0.3672  0.3672

  free energy =  -0.143077438201E+04  energy without entropy=  -0.143078516360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0784
    SETDIJ:  cpu time    0.0254: real time    0.0265
     EDDAV:  cpu time    3.5013: real time    3.5017
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6463: real time    3.6766

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3621169E-03  (-0.5030162E-03)
 number of electron     896.0000105 magnetization 
 augmentation part      199.8274557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.2448  1.9206  1.9206  1.8511  1.4384  1.4384  1.2709  1.2709  1.0440  1.0440
  0.9922  0.7518  0.7518  0.8213  0.8213  0.6098  0.6098  0.5502  0.5502  0.3773
  0.3773  0.3219  0.3219  0.4136  0.4136  0.4425  0.4425  0.4919  0.4919  0.2824
  0.4247  0.4247  0.3545  0.3545  0.4138  0.3875  0.3531  0.3600

  free energy =  -0.143077474413E+04  energy without entropy=  -0.143078545157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3389(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0900
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1341: real time    2.1344
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2091: real time    2.2521

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2563002E-04  (-0.5591527E-04)
 number of electron     896.0000105 magnetization 
 augmentation part      199.8274557 magnetization 

  free energy =  -0.143077476976E+04  energy without entropy=  -0.143078566919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2022: real time    0.2023
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.01307-16673.74812-17427.09909   212.88972  -211.44544   -99.33803
  Hartree  2532.56849  2986.18126  2410.70607    71.66454  -226.20710  -120.79089
  E(xc)   -3993.05505 -3991.99704 -3993.64769    -1.01753     0.68313     0.70611
  Local    2374.33962  1410.89538  2729.64583  -266.85629   444.74158   228.43932
  n-local -2694.17637 -2694.17637 -2694.17637     0.00000     0.00000     0.00000
  augment  1407.82034  1407.82034  1407.82034     0.00000     0.00000     0.00000
  Kinetic 10515.14135 10514.15281 10526.45157    -3.94288    -0.54788    -8.27574
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.00616   -16.50322   -15.93081    12.73755     7.22428     0.74077
  in kB     -17.76333   -11.72319   -11.31658     9.04823     5.13183     0.52621
  external pressure =      -13.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.08 kB
  Total+kin.     3.633       7.098       4.515       7.876       4.545       1.310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.77476976 eV

  energy  without entropy=    -1430.78566919  energy(sigma->0) =    -1430.77840290
 
 d Force = 0.5748511E-01[-0.654E-01, 0.180E+00]  d Energy = 0.5743649E-01 0.486E-04
 d Force = 0.1245038E+02[ 0.106E+02, 0.143E+02]  d Ewald  = 0.1245061E+02-0.231E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.774770  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.376082 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5257: real time    0.6330
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4639.08       4596.05

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5236: real time   15.9361


--------------------------------------- Iteration   3390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0832
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7757: real time    3.7761
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9063: real time    3.9524

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9712795E-01  (-0.5195862E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.8313937 magnetization 

  free energy =  -0.143087187208E+04  energy without entropy=  -0.143089653303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0697
    SETDIJ:  cpu time    0.0258: real time    0.0265
     EDDAV:  cpu time    3.6706: real time    3.6709
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    3.8133: real time    3.8380

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7846885E-02  (-0.8447977E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.8288683 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.2671  1.9671  1.9671  1.8823  1.5053  1.5053  1.1263  1.1263  1.0288  1.0288
  0.7804  0.7804  0.7429  0.7429  0.5747  0.5747  0.6221  0.2372  0.4953  0.4953
  0.4225  0.4225  0.3563  0.3563  0.2833  0.4012  0.4012  0.3213  0.3435  0.3435
  0.4373  0.4373  0.3626  0.4007  0.4007

  free energy =  -0.143087971896E+04  energy without entropy=  -0.143090399671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0696
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3414: real time    3.3417
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4742: real time    3.5068

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3856163E-03  (-0.4903660E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.8282467 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.2623  1.9437  1.9437  1.8815  1.5128  1.5128  1.1483  1.1483  1.1242  1.1242
  0.8095  0.8095  0.7353  0.7353  0.6909  0.5532  0.5532  0.4449  0.4449  0.5246
  0.5246  0.3769  0.3769  0.3913  0.3913  0.4491  0.4491  0.2700  0.2909  0.2909
  0.3553  0.3553  0.3128  0.3607  0.4033  0.4033

  free energy =  -0.143088010458E+04  energy without entropy=  -0.143090475820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3390(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0791
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2468: real time    2.2470
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3211: real time    2.3537

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2527553E-04  (-0.6042473E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.8282467 magnetization 

  free energy =  -0.143088012985E+04  energy without entropy=  -0.143090457389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0652: real time    0.0652
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.73894-16704.15013-17404.45187   203.51675  -203.23814  -103.52485
  Hartree  2526.18891  2964.64845  2425.23303    66.09065  -220.22158  -125.76442
  E(xc)   -3992.96309 -3991.99785 -3993.64910    -1.05813     0.74762     0.70240
  Local    2386.06359  1461.96293  2692.79420  -252.70477   430.37313   238.00142
  n-local -2694.37159 -2694.37159 -2694.37159     0.00000     0.00000     0.00000
  augment  1407.95051  1407.95051  1407.95051     0.00000     0.00000     0.00000
  Kinetic 10515.24181 10514.42417 10525.69040    -3.72418    -0.75950    -8.59569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.26027   -17.16498   -16.43589    12.12032     6.90153     0.81885
  in kB     -17.94384   -12.19329   -11.67537     8.60977     4.90256     0.58168
  external pressure =      -13.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.76 kB
  Total+kin.     3.305       6.445       4.522       7.487       4.338       1.425


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.88012985 eV

  energy  without entropy=    -1430.90457389  energy(sigma->0) =    -1430.88827787
 
 d Force = 0.1054924E+00[-0.196E-01, 0.231E+00]  d Energy = 0.1053601E+00 0.132E-03
 d Force = 0.1348005E+02[ 0.115E+02, 0.154E+02]  d Ewald  = 0.1348033E+02-0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.880130  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.481442 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5315: real time    0.6604
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4638.23       4593.52

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4616: real time   15.8576


--------------------------------------- Iteration   3391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8468: real time    3.8471
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9731: real time    4.0092

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1364562E+00  (-0.5857976E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.8318244 magnetization 

  free energy =  -0.143101656073E+04  energy without entropy=  -0.143105132016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0884
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6560: real time    3.6563
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.8416

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8311087E-02  (-0.8902840E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.8276171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.2238  2.0203  1.8138  1.8138  1.5941  1.5941  1.3081  1.3081  1.1414  1.1414
  0.7981  0.7981  0.7254  0.7254  0.7160  0.7160  0.5921  0.5921  0.5199  0.5199
  0.4516  0.4516  0.4395  0.4395  0.3417  0.3417  0.4246  0.4246  0.3265  0.3265
  0.2864  0.2864  0.4205  0.3437  0.3511  0.3511  0.3828  0.3828

  free energy =  -0.143102487182E+04  energy without entropy=  -0.143105994746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0935
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4454: real time    3.4457
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5757: real time    3.6331

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3645515E-03  (-0.4963625E-03)
 number of electron     895.9999870 magnetization 
 augmentation part      199.8274871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1686  2.1686  1.8347  1.8347  1.5379  1.5379  1.3473  1.3473  1.1722  1.1722
  0.8225  0.8225  0.7579  0.7579  0.7162  0.7162  0.6363  0.6363  0.4959  0.4959
  0.4514  0.4514  0.2366  0.3391  0.3391  0.3187  0.3187  0.4715  0.4715  0.4069
  0.4069  0.3013  0.4278  0.4278  0.3618  0.3618  0.3448  0.3780  0.3780

  free energy =  -0.143102523637E+04  energy without entropy=  -0.143106028959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3391(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0698
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1632: real time    2.1634
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2262: real time    2.2611

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3086011E-04  (-0.5021808E-04)
 number of electron     895.9999870 magnetization 
 augmentation part      199.8274871 magnetization 

  free energy =  -0.143102526723E+04  energy without entropy=  -0.143106043913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5651: real time    0.5655
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.11125-16736.54088-17380.97224   193.38009  -195.73232  -108.48266
  Hartree  2520.47719  2941.75735  2439.66847    59.98550  -214.78608  -130.96933
  E(xc)   -3992.84379 -3991.98434 -3993.62628    -1.07296     0.81675     0.70872
  Local    2396.67659  1516.15432  2655.15703  -237.29026   417.20517   248.46323
  n-local -2694.41503 -2694.41503 -2694.41503     0.00000     0.00000     0.00000
  augment  1408.09480  1408.09480  1408.09480     0.00000     0.00000     0.00000
  Kinetic 10515.22648 10514.62106 10524.63869    -3.49057    -0.96475    -8.77145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.52648   -17.94420   -17.08604    11.51180     6.53878     0.94852
  in kB     -18.13294   -12.74681   -12.13721     8.17750     4.64487     0.67379
  external pressure =      -14.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.37 kB
  Total+kin.     2.935       5.703       4.461       7.121       4.119       1.611


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.02526723 eV

  energy  without entropy=    -1431.06043913  energy(sigma->0) =    -1431.03699120
 
 d Force = 0.1453667E+00[ 0.178E-01, 0.273E+00]  d Energy = 0.1451374E+00 0.229E-03
 d Force = 0.1428330E+02[ 0.123E+02, 0.163E+02]  d Ewald  = 0.1428361E+02-0.317E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.025267  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.626580 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5346: real time    0.6123
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4635.00       4590.70

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5287: real time   15.9023


--------------------------------------- Iteration   3392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0934
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8046: real time    3.8050
       DOS:  cpu time    0.0020: real time    1.9685
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    3.9327: real time    5.9582

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1676899E+00  (-0.5515915E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.8290235 magnetization 

  free energy =  -0.143119292629E+04  energy without entropy=  -0.143123502195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.1327
    SETDIJ:  cpu time    0.0252: real time    0.0262
     EDDAV:  cpu time    3.6540: real time    3.6543
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7790: real time    3.8809

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8155751E-02  (-0.8771999E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.8232179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1645  2.1645  1.8787  1.8787  1.5718  1.4426  1.2865  1.2865  0.9257  0.9257
  0.7969  0.7969  0.5872  0.5872  0.6356  0.6356  0.7100  0.7100  0.4573  0.4573
  0.4762  0.4762  0.4457  0.4457  0.3649  0.3649  0.4064  0.4064  0.2595  0.3261
  0.3261  0.3185  0.3185  0.3735  0.3163  0.3163

  free energy =  -0.143120108204E+04  energy without entropy=  -0.143124305777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0811
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3583: real time    3.3587
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5019: real time    3.5337

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3645268E-03  (-0.4912302E-03)
 number of electron     895.9999874 magnetization 
 augmentation part      199.8245838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1674  2.1674  1.9146  1.9146  1.6259  1.4027  1.3320  1.3320  0.9426  0.9426
  0.8234  0.8234  0.6228  0.6228  0.7147  0.7147  0.6188  0.6188  0.5153  0.5153
  0.4627  0.4627  0.3705  0.3705  0.4069  0.4069  0.4277  0.4021  0.4021  0.3226
  0.3226  0.3214  0.3214  0.3753  0.3022  0.3022  0.2728

  free energy =  -0.143120144656E+04  energy without entropy=  -0.143124336997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3392(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0857
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    2.2321: real time    2.2323
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2966: real time    2.3461

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2758900E-04  (-0.5552844E-04)
 number of electron     895.9999874 magnetization 
 augmentation part      199.8245838 magnetization 

  free energy =  -0.143120147415E+04  energy without entropy=  -0.143124330218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5685: real time    0.5689
    STRESS:  cpu time    0.2350: real time    0.2350
    FORCOR:  cpu time    0.0744: real time    0.0745
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.10073-16770.56129-17356.79965   182.47869  -188.97479  -114.11018
  Hartree  2514.73200  2917.88205  2454.55120    53.31009  -209.88627  -136.55678
  E(xc)   -3992.69553 -3991.95411 -3993.57819    -1.06606     0.88416     0.71617
  Local    2406.83703  1572.77049  2616.25213  -220.56766   405.25960   259.83367
  n-local -2694.30111 -2694.30111 -2694.30111     0.00000     0.00000     0.00000
  augment  1408.25799  1408.25799  1408.25799     0.00000     0.00000     0.00000
  Kinetic 10515.12311 10514.73317 10523.36572    -3.25722    -1.14707    -8.78823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.77872   -18.80428   -17.88338    10.89785     6.13563     1.09464
  in kB     -18.31213   -13.35778   -12.70361     7.74138     4.35850     0.77759
  external pressure =      -14.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.92 kB
  Total+kin.     2.544       4.900       4.323       6.767       3.882       1.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.20147415 eV

  energy  without entropy=    -1431.24330218  energy(sigma->0) =    -1431.21541683
 
 d Force = 0.1763996E+00[ 0.467E-01, 0.306E+00]  d Energy = 0.1762069E+00 0.193E-03
 d Force = 0.1483694E+02[ 0.128E+02, 0.169E+02]  d Ewald  = 0.1483733E+02-0.390E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1477


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.201474  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.802787 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5395: real time    0.6358
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4636.27       4586.20

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5468: real time   17.9709


--------------------------------------- Iteration   3393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0783
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7812: real time    3.7815
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9132: real time    3.9505

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1893929E+00  (-0.5317823E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8247365 magnetization 

  free energy =  -0.143139083942E+04  energy without entropy=  -0.143143513726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0856
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6688: real time    3.6692
       DOS:  cpu time    0.0020: real time    2.2801
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    6.1273

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8301989E-02  (-0.8874105E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8195962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.2321  2.2321  1.9595  1.9595  1.7065  1.3955  1.2953  1.2953  0.9406  0.9406
  0.9122  0.9122  0.6071  0.6071  0.7598  0.7598  0.5719  0.5719  0.6350  0.6350
  0.4771  0.4771  0.4468  0.4468  0.3154  0.3154  0.2722  0.2838  0.2838  0.4128
  0.4128  0.3823  0.3823  0.3424  0.3424  0.4161  0.4161  0.3637  0.3287

  free energy =  -0.143139914141E+04  energy without entropy=  -0.143144382424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0809
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4556: real time    3.4560
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5825: real time    3.6311

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3811406E-03  (-0.4776541E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8211311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.2664  2.2664  1.7819  1.7819  1.3592  1.3592  1.1324  1.1324  0.8735  0.8735
  0.9073  0.9073  0.5934  0.5934  0.7098  0.7098  0.5277  0.5277  0.4370  0.4370
  0.4783  0.4452  0.4452  0.3937  0.3937  0.3258  0.3258  0.2694  0.2694  0.3749
  0.3749  0.4021  0.3281  0.3281  0.3458

  free energy =  -0.143139952255E+04  energy without entropy=  -0.143144408861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3393(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0728
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2458: real time    2.2461
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3178: real time    2.3452

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3574916E-04  (-0.5677468E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.8211311 magnetization 

  free energy =  -0.143139955830E+04  energy without entropy=  -0.143144425468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5536: real time    0.5539
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0669: real time    0.0673
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.68860-16805.82316-17332.07930   170.80930  -183.00814  -120.29285
  Hartree  2509.27207  2892.93889  2469.71045    46.16431  -205.77332  -142.05121
  E(xc)   -3992.51918 -3991.90292 -3993.49868    -1.03697     0.94496     0.73092
  Local    2416.22278  1631.55821  2576.41239  -202.59617   394.82208   271.53474
  n-local -2694.04791 -2694.04791 -2694.04791     0.00000     0.00000     0.00000
  augment  1408.44520  1408.44520  1408.44520     0.00000     0.00000     0.00000
  Kinetic 10514.94960 10514.75683 10521.92723    -3.06177    -1.31320    -8.66633
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.99753   -19.70636   -18.76210    10.27870     5.67237     1.25526
  in kB     -18.46756   -13.99857   -13.32781     7.30156     4.02942     0.89169
  external pressure =      -15.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.45 kB
  Total+kin.     2.151       4.069       4.145       6.419       3.608       2.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.39955830 eV

  energy  without entropy=    -1431.44425468  energy(sigma->0) =    -1431.41445709
 
 d Force = 0.1983328E+00[ 0.665E-01, 0.330E+00]  d Energy = 0.1980841E+00 0.249E-03
 d Force = 0.1512843E+02[ 0.130E+02, 0.172E+02]  d Ewald  = 0.1512891E+02-0.481E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1173


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.399558  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.000871 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5209: real time    0.6117
    FEWALD:  cpu time    0.0078: real time    0.0083

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4639.36       4582.83

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5494: real time   18.1890


--------------------------------------- Iteration   3394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0828
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7301: real time    3.7304
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.9029

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2030261E+00  (-0.4655897E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8210522 magnetization 

  free energy =  -0.143160254870E+04  energy without entropy=  -0.143164698081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0726
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6767: real time    3.6770
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8029: real time    3.8428

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7521875E-02  (-0.8127423E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.8138215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.2645  2.2645  1.8383  1.8383  1.3533  1.3533  1.1963  1.1963  1.0173  1.0173
  0.8181  0.8181  0.7796  0.7796  0.6051  0.6051  0.5007  0.5007  0.5482  0.5482
  0.4320  0.4320  0.3136  0.3136  0.4825  0.4584  0.3817  0.3817  0.4055  0.4055
  0.2800  0.3102  0.3102  0.3490  0.3490  0.3636  0.3636

  free energy =  -0.143161007057E+04  energy without entropy=  -0.143165455719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0873
    SETDIJ:  cpu time    0.0261: real time    0.0273
     EDDAV:  cpu time    3.4045: real time    3.4048
       DOS:  cpu time    0.0021: real time    0.3867
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5536: real time    3.9716

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3371167E-03  (-0.4379521E-03)
 number of electron     896.0000395 magnetization 
 augmentation part      199.8163788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.2057  2.2057  1.9199  1.9199  1.3719  1.3719  1.1916  1.1916  1.0317  1.0317
  0.5780  0.5780  0.8223  0.8223  0.6909  0.6909  0.7551  0.7551  0.5392  0.5392
  0.3104  0.3104  0.4299  0.4299  0.5055  0.2424  0.3814  0.3814  0.3566  0.3566
  0.4306  0.4306  0.3149  0.3149  0.3401  0.3401  0.3974  0.3974

  free energy =  -0.143161040769E+04  energy without entropy=  -0.143165468325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3394(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    2.2278: real time    2.2281
       DOS:  cpu time    0.0021: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    2.2927: real time    2.3757

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2798640E-04  (-0.5007819E-04)
 number of electron     896.0000395 magnetization 
 augmentation part      199.8163788 magnetization 

  free energy =  -0.143161043567E+04  energy without entropy=  -0.143165470124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5536: real time    0.5539
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0081: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.86470-16841.91852-17306.96367   158.36673  -177.86834  -126.90643
  Hartree  2504.22092  2867.63778  2485.10564    38.43782  -202.06073  -147.96411
  E(xc)   -3992.31932 -3991.83904 -3993.39293    -0.98800     1.00192     0.75688
  Local    2424.80021  1691.52894  2535.93831  -183.21434   385.56794   284.03687
  n-local -2693.64992 -2693.64992 -2693.64992     0.00000     0.00000     0.00000
  augment  1408.65462  1408.65462  1408.65462     0.00000     0.00000     0.00000
  Kinetic 10514.68239 10514.65805 10520.34223    -2.89735    -1.47074    -8.44226
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.10729   -20.55956   -19.59719     9.70486     5.17005     1.48096
  in kB     -18.54553   -14.60465   -13.92103     6.89393     3.67259     1.05201
  external pressure =      -15.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.03 kB
  Total+kin.     1.814       3.276       4.009       6.111       3.307       2.440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.61043567 eV

  energy  without entropy=    -1431.65470124  energy(sigma->0) =    -1431.62519086
 
 d Force = 0.2110263E+00[ 0.772E-01, 0.345E+00]  d Energy = 0.2108774E+00 0.149E-03
 d Force = 0.1515502E+02[ 0.130E+02, 0.173E+02]  d Ewald  = 0.1515558E+02-0.557E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.610436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.211748 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5132: real time    0.6141
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4638.94       4586.91

    ORTHCH:  cpu time    0.2634: real time    0.2634
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4350: real time   16.2241


--------------------------------------- Iteration   3395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0967
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7992: real time    3.7995
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9255: real time    3.9849

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2058007E+00  (-0.5273219E-02)
 number of electron     896.0000627 magnetization 
 augmentation part      199.8163370 magnetization 

  free energy =  -0.143181620841E+04  energy without entropy=  -0.143185821560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0729
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6614: real time    3.6618
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8301

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8757135E-02  (-0.9381021E-02)
 number of electron     896.0000627 magnetization 
 augmentation part      199.8097578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7555
  2.1854  2.1854  1.9429  1.9429  1.3222  1.3222  1.2530  0.9405  0.8256  0.8256
  0.8553  0.8553  0.7220  0.7220  0.6341  0.6341  0.5676  0.5676  0.3839  0.3839
  0.2724  0.2724  0.3029  0.3029  0.3527  0.3527  0.2846  0.4292  0.4292  0.4082
  0.4082  0.3443  0.3443  0.4457  0.4227

  free energy =  -0.143182496555E+04  energy without entropy=  -0.143186736513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.1060
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3446: real time    3.3450
       DOS:  cpu time    0.0019: real time    0.5951
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4730: real time    4.1381

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3616911E-03  (-0.4949399E-03)
 number of electron     896.0000627 magnetization 
 augmentation part      199.8108203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.1915  2.1915  1.9618  1.9618  1.2929  1.2929  1.2045  1.0247  0.9079  0.9079
  0.8743  0.8743  0.7238  0.7238  0.6334  0.6334  0.5647  0.5647  0.5751  0.4458
  0.4458  0.3842  0.3842  0.2729  0.2729  0.3097  0.3097  0.2807  0.3735  0.3735
  0.3456  0.3456  0.3937  0.3937  0.4046  0.4206

  free energy =  -0.143182532724E+04  energy without entropy=  -0.143186753421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3395(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0740
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.2732: real time    2.2734
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3343: real time    2.3733

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2880651E-04  (-0.6180044E-04)
 number of electron     896.0000627 magnetization 
 augmentation part      199.8108203 magnetization 

  free energy =  -0.143182535605E+04  energy without entropy=  -0.143186782985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0634: real time    0.0654
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.62969-16878.43059-17281.61075   145.14749  -173.58506  -133.82116
  Hartree  2499.29139  2841.90445  2500.80156    30.22541  -199.17156  -153.77093
  E(xc)   -3992.10863 -3991.77364 -3993.26904    -0.92256     1.05004     0.79216
  Local    2432.76315  1752.27956  2494.78664  -162.50705   377.98669   296.63827
  n-local -2693.07600 -2693.07600 -2693.07600     0.00000     0.00000     0.00000
  augment  1408.84977  1408.84977  1408.84977     0.00000     0.00000     0.00000
  Kinetic 10514.33018 10514.45916 10518.69021    -2.78219    -1.61206    -8.13622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.21131   -21.41877   -20.45910     9.16109     4.66805     1.70212
  in kB     -18.61942   -15.21500   -14.53329     6.50766     3.31599     1.20911
  external pressure =      -16.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.60 kB
  Total+kin.     1.464       2.487       3.857       5.827       3.004       2.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.82535605 eV

  energy  without entropy=    -1431.86782985  energy(sigma->0) =    -1431.83951398
 
 d Force = 0.2150441E+00[ 0.796E-01, 0.350E+00]  d Energy = 0.2149204E+00 0.124E-03
 d Force = 0.1492365E+02[ 0.127E+02, 0.171E+02]  d Ewald  = 0.1492428E+02-0.629E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1426


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.825356  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.426669 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5245: real time    0.6205
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4640.48       4581.98

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4574: real time   16.5186


--------------------------------------- Iteration   3396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1151
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7676: real time    3.7679
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8960: real time    3.9729

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2008680E+00  (-0.5976631E-02)
 number of electron     896.0000696 magnetization 
 augmentation part      199.8079759 magnetization 

  free energy =  -0.143202619523E+04  energy without entropy=  -0.143206651382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0704
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6405: real time    3.6408
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8054

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9865714E-02  (-0.1050558E-01)
 number of electron     896.0000696 magnetization 
 augmentation part      199.8016578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.2341  2.1590  2.1590  1.7527  1.3215  1.3215  1.2127  1.2127  0.9757  0.9757
  0.8987  0.8987  0.8142  0.8142  0.6931  0.6931  0.6853  0.4625  0.4625  0.5660
  0.5660  0.2607  0.2607  0.3714  0.3714  0.3025  0.3025  0.4520  0.4520  0.4193
  0.4193  0.3896  0.3896  0.3913  0.3913  0.3380  0.3454  0.3454

  free energy =  -0.143203606094E+04  energy without entropy=  -0.143207653074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.0957
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3711: real time    3.3715
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5218: real time    3.5629

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4246426E-03  (-0.5816047E-03)
 number of electron     896.0000696 magnetization 
 augmentation part      199.8029338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.2386  2.1574  2.1574  1.7835  1.3085  1.3085  1.2243  1.2243  1.0192  1.0192
  0.9185  0.9185  0.8794  0.8794  0.6579  0.6579  0.7034  0.5727  0.5727  0.4358
  0.4358  0.2679  0.2679  0.2280  0.4905  0.4905  0.2875  0.2875  0.3697  0.3697
  0.4039  0.4039  0.3557  0.3557  0.4436  0.3612  0.3612  0.3771  0.3846

  free energy =  -0.143203648559E+04  energy without entropy=  -0.143207690386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3396(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0695: real time    0.0927
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3079: real time    2.3081
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.4045: real time    2.4292

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3419905E-04  (-0.6426103E-04)
 number of electron     896.0000696 magnetization 
 augmentation part      199.8029338 magnetization 

  free energy =  -0.143203651978E+04  energy without entropy=  -0.143207696911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5637: real time    0.5645
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0413: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.99433-16914.94627-17256.18219   131.15304  -170.18048  -140.90363
  Hartree  2494.90616  2816.06425  2516.82992    21.38139  -197.03709  -159.82100
  E(xc)   -3991.89780 -3991.71697 -3993.13588    -0.84241     1.09130     0.83570
  Local    2439.76483  1813.15166  2453.11707  -140.28247   372.06369   309.56924
  n-local -2692.36261 -2692.36261 -2692.36261     0.00000     0.00000     0.00000
  augment  1409.00350  1409.00350  1409.00350     0.00000     0.00000     0.00000
  Kinetic 10513.83863 10514.10566 10516.98736    -2.69954    -1.76917    -7.76584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.37310   -22.33224   -21.37431     8.71001     4.16825     1.91448
  in kB     -18.73435   -15.86389   -15.18342     6.18723     2.96095     1.35997
  external pressure =      -16.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.13 kB
  Total+kin.     1.060       1.670       3.662       5.605       2.695       3.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.03651978 eV

  energy  without entropy=    -1432.07696911  energy(sigma->0) =    -1432.05000289
 
 d Force = 0.2112840E+00[ 0.747E-01, 0.348E+00]  d Energy = 0.2111637E+00 0.120E-03
 d Force = 0.1445105E+02[ 0.122E+02, 0.167E+02]  d Ewald  = 0.1445178E+02-0.723E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.036520  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.637832 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5298: real time    0.6224
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4640.62       4581.98

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5573: real time   15.9377


--------------------------------------- Iteration   3397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0953
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.8137: real time    3.8141
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9410: real time    4.0004

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1883942E+00  (-0.7395737E-02)
 number of electron     896.0000651 magnetization 
 augmentation part      199.7983310 magnetization 

  free energy =  -0.143222487978E+04  energy without entropy=  -0.143226456200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0790
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6489: real time    3.6493
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8194

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1132890E-01  (-0.1206284E-01)
 number of electron     896.0000651 magnetization 
 augmentation part      199.7941553 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.1695  2.1695  2.0934  1.6669  1.3457  1.3457  1.0566  1.0566  1.0246  1.0246
  0.8533  0.8533  0.7340  0.7340  0.5506  0.5506  0.6700  0.5602  0.5602  0.2062
  0.4246  0.4246  0.3109  0.3109  0.2954  0.2954  0.4263  0.4263  0.3771  0.3771
  0.4860  0.3694  0.3865  0.4248  0.4146  0.4146

  free energy =  -0.143223620868E+04  energy without entropy=  -0.143227594140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0950
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4149: real time    3.4152
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5416: real time    3.6033

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5161354E-03  (-0.6751169E-03)
 number of electron     896.0000651 magnetization 
 augmentation part      199.7941703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7555
  2.1817  2.1670  2.1670  1.5758  1.3176  1.3176  1.0729  1.0729  1.0533  1.0533
  0.8717  0.8717  0.7743  0.7743  0.5561  0.5561  0.6784  0.1792  0.5149  0.5149
  0.5172  0.5172  0.4145  0.4145  0.3062  0.3062  0.2993  0.2993  0.4799  0.3790
  0.3790  0.4422  0.4422  0.3420  0.3725  0.3725  0.3999

  free energy =  -0.143223672481E+04  energy without entropy=  -0.143227657721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3397(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0824
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3468: real time    2.3471
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4101: real time    2.4567

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5450586E-04  (-0.7729819E-04)
 number of electron     896.0000651 magnetization 
 augmentation part      199.7941703 magnetization 

  free energy =  -0.143223677932E+04  energy without entropy=  -0.143227661890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.97634-16951.06611-17230.84331   116.39102  -167.67114  -148.02130
  Hartree  2490.48096  2790.30706  2532.76038    12.03354  -195.64610  -165.75075
  E(xc)   -3991.68207 -3991.66512 -3992.99895    -0.74748     1.12425     0.89128
  Local    2446.43527  1873.55276  2411.49173  -116.66823   367.85663   322.37930
  n-local -2691.55836 -2691.55836 -2691.55836     0.00000     0.00000     0.00000
  augment  1409.13742  1409.13742  1409.13742     0.00000     0.00000     0.00000
  Kinetic 10513.29606 10513.67437 10515.41362    -2.65092    -1.94336    -7.37361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.49853   -23.24946   -22.22895     8.35793     3.72028     2.12492
  in kB     -18.82345   -16.51544   -15.79051     5.93712     2.64273     1.50945
  external pressure =      -17.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.68 kB
  Total+kin.     0.675       0.865       3.499       5.447       2.413       3.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.23677932 eV

  energy  without entropy=    -1432.27661890  energy(sigma->0) =    -1432.25005918
 
 d Force = 0.2004847E+00[ 0.626E-01, 0.338E+00]  d Energy = 0.2002595E+00 0.225E-03
 d Force = 0.1376179E+02[ 0.115E+02, 0.161E+02]  d Ewald  = 0.1376261E+02-0.825E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1333


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.236779  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.838092 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5251: real time    0.7450
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4640.06       4579.17

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6241: real time   16.1655


--------------------------------------- Iteration   3398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1253
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8152: real time    3.8155
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9406: real time    4.0303

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1709065E+00  (-0.7253531E-02)
 number of electron     896.0000562 magnetization 
 augmentation part      199.7909467 magnetization 

  free energy =  -0.143240763126E+04  energy without entropy=  -0.143244812230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0809
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    3.6447: real time    3.6468
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8232

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1133823E-01  (-0.1199489E-01)
 number of electron     896.0000563 magnetization 
 augmentation part      199.7842041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.1668  2.1668  2.1375  1.5562  1.5562  1.2278  1.2278  1.2446  1.0150  1.0150
  1.0277  0.8201  0.8201  0.6353  0.6353  0.7103  0.6248  0.6248  0.5178  0.5178
  0.5518  0.5518  0.2209  0.2866  0.2866  0.3938  0.3938  0.4797  0.4527  0.4527
  0.3522  0.3522  0.3775  0.3775  0.3265  0.3265  0.3508  0.3674  0.4119

  free energy =  -0.143241896949E+04  energy without entropy=  -0.143245942499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0993
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4627: real time    3.4630
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6164: real time    3.6575

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5174860E-03  (-0.6795161E-03)
 number of electron     896.0000563 magnetization 
 augmentation part      199.7863299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  2.1107  2.1107  1.6042  1.6042  1.3923  1.3923  1.1776  1.1776  0.9633  0.9633
  0.8557  0.7626  0.7626  0.6093  0.6093  0.5273  0.5273  0.1712  0.5331  0.5331
  0.5440  0.5440  0.4000  0.4000  0.3242  0.3242  0.3766  0.3766  0.2940  0.2940
  0.4341  0.3780  0.3780  0.3794  0.3794

  free energy =  -0.143241948698E+04  energy without entropy=  -0.143246006861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3398(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0719
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    2.4024: real time    2.4027
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4664: real time    2.5034

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3339830E-04  (-0.8077766E-04)
 number of electron     896.0000563 magnetization 
 augmentation part      199.7863299 magnetization 

  free energy =  -0.143241952037E+04  energy without entropy=  -0.143246010527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.2045: real time    0.2046
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.60137-16986.41145-17205.76217   100.88227  -166.07015  -155.04637
  Hartree  2486.80938  2764.99785  2548.90097     2.13633  -194.98475  -171.64349
  E(xc)   -3991.47316 -3991.62556 -3992.85386    -0.64819     1.14783     0.95140
  Local    2452.09075  1932.92116  2369.93316   -91.69505   365.34161   334.99795
  n-local -2690.66906 -2690.66906 -2690.66906     0.00000     0.00000     0.00000
  augment  1409.26357  1409.26357  1409.26357     0.00000     0.00000     0.00000
  Kinetic 10512.68726 10513.10099 10513.94297    -2.61336    -2.15334    -6.93787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.52410   -24.05398   -22.87589     8.06201     3.28120     2.32162
  in kB     -18.84161   -17.08694   -16.25008     5.72691     2.33083     1.64918
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.33 kB
  Total+kin.     0.357       0.155       3.467       5.316       2.126       3.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41952037 eV

  energy  without entropy=    -1432.46010527  energy(sigma->0) =    -1432.43304867
 
 d Force = 0.1831913E+00[ 0.442E-01, 0.322E+00]  d Energy = 0.1827411E+00 0.450E-03
 d Force = 0.1288818E+02[ 0.106E+02, 0.152E+02]  d Ewald  = 0.1288909E+02-0.913E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.419520  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.020833 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5260: real time    0.6853
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36875.11 KBytes
  max/ min on nodes  :       4641.33       4577.20

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.7537: real time   16.2536


--------------------------------------- Iteration   3399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0695
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8431: real time    3.8436
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9721: real time    4.0031

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1468983E+00  (-0.7381763E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7828568 magnetization 

  free energy =  -0.143256638532E+04  energy without entropy=  -0.143260772881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6392: real time    3.6395
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7673: real time    3.8055

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1165757E-01  (-0.1227385E-01)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7774699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  2.0915  2.0915  1.7029  1.7029  1.4073  1.4073  1.2040  1.2040  1.0094  1.0094
  0.8482  0.8482  0.8593  0.5307  0.5307  0.6398  0.6398  0.5481  0.5481  0.5689
  0.5689  0.1856  0.3980  0.3980  0.3028  0.3028  0.2997  0.2997  0.3893  0.3893
  0.4067  0.4067  0.3855  0.3855  0.4189  0.4189  0.4274

  free energy =  -0.143257804290E+04  energy without entropy=  -0.143261954880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0815
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4489: real time    3.4492
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5785: real time    3.6254

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4824395E-03  (-0.6305610E-03)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7785791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7439
  2.0789  2.0789  1.6495  1.6495  1.4080  1.4080  1.2138  1.2138  1.0765  1.0765
  0.8517  0.8517  0.9014  0.5298  0.5298  0.6672  0.6672  0.5545  0.5545  0.1858
  0.5529  0.5529  0.3895  0.3895  0.3105  0.3105  0.2917  0.2917  0.3999  0.3999
  0.4172  0.4172  0.3508  0.4129  0.4129  0.4230  0.3996  0.3996

  free energy =  -0.143257852533E+04  energy without entropy=  -0.143261998952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3399(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0944
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    2.3171: real time    2.3174
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4059: real time    2.4395

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4551440E-04  (-0.6593208E-04)
 number of electron     896.0000386 magnetization 
 augmentation part      199.7785791 magnetization 

  free energy =  -0.143257857085E+04  energy without entropy=  -0.143262002361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5655: real time    0.5658
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0635: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.90141-17020.63409-17181.10648    84.66193  -165.38666  -161.85963
  Hartree  2483.54321  2740.19405  2564.90942    -8.08540  -195.13745  -177.26229
  E(xc)   -3991.27254 -3991.60080 -3992.71017    -0.54456     1.16179     1.01804
  Local    2457.10221  1990.83428  2328.87596   -65.61450   364.65446   347.07742
  n-local -2689.71050 -2689.71050 -2689.71050     0.00000     0.00000     0.00000
  augment  1409.37707  1409.37707  1409.37707     0.00000     0.00000     0.00000
  Kinetic 10512.05707 10512.41250 10512.68665    -2.57952    -2.41657    -6.47091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.43637   -24.75898   -23.30954     7.83796     2.87557     2.50263
  in kB     -18.77929   -17.58774   -16.55813     5.56776     2.04269     1.77777
  external pressure =      -17.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.07 kB
  Total+kin.     0.120      -0.465       3.562       5.222       1.848       4.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.57857085 eV

  energy  without entropy=    -1432.62002361  energy(sigma->0) =    -1432.59238844
 
 d Force = 0.1595829E+00[ 0.188E-01, 0.300E+00]  d Energy = 0.1590505E+00 0.532E-03
 d Force = 0.1186599E+02[ 0.951E+01, 0.142E+02]  d Ewald  = 0.1186700E+02-0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1394


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.578571  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.179883 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5424: real time    0.7013
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36888.47 KBytes
  max/ min on nodes  :       4640.34       4581.84

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6872: real time   16.1396


--------------------------------------- Iteration   3400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.1131
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7878: real time    3.7889
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9180: real time    3.9925

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1205958E+00  (-0.5324351E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7754342 magnetization 

  free energy =  -0.143269912112E+04  energy without entropy=  -0.143273974921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0601: real time    0.0946
    SETDIJ:  cpu time    0.0255: real time    0.0277
     EDDAV:  cpu time    3.6284: real time    3.6294
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8204

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9464218E-02  (-0.1008401E-01)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7721727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7355
  2.0389  2.0389  1.7927  1.7927  1.4085  1.0635  1.0635  1.0094  1.0094  0.8741
  0.8741  0.5534  0.5534  0.7340  0.7340  0.5960  0.5960  0.5037  0.5037  0.2162
  0.3739  0.3739  0.2845  0.2845  0.3912  0.3912  0.4982  0.4435  0.4435  0.3559
  0.3559  0.4183  0.4183  0.3772  0.3772

  free energy =  -0.143270858534E+04  energy without entropy=  -0.143274942446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0928
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3949: real time    3.3952
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5451: real time    3.5829

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4116410E-03  (-0.5359953E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7725829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7375
  2.0576  2.0576  1.8192  1.8192  1.4140  1.0901  1.0901  0.9951  0.9951  0.8994
  0.8994  0.7975  0.7975  0.5526  0.5526  0.5939  0.5939  0.5401  0.5401  0.2168
  0.4813  0.4813  0.2856  0.2856  0.3730  0.3730  0.4213  0.4213  0.3837  0.3837
  0.3505  0.3505  0.3759  0.3759  0.4428  0.4428

  free energy =  -0.143270899698E+04  energy without entropy=  -0.143274983583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3400(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0785
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2620: real time    2.2623
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3244: real time    2.3680

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4246400E-04  (-0.5988958E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.7725829 magnetization 

  free energy =  -0.143270903944E+04  energy without entropy=  -0.143274988124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.91481-17053.42292-17157.04298    67.78325  -165.62674  -168.35338
  Hartree  2480.62360  2716.15436  2580.74132   -18.70349  -196.11893  -182.74889
  E(xc)   -3991.07836 -3991.58592 -3992.56958    -0.44155     1.16889     1.08611
  Local    2461.62558  2046.75825  2288.58144   -38.42544   365.84721   358.69337
  n-local -2688.79280 -2688.79280 -2688.79280     0.00000     0.00000     0.00000
  augment  1409.49312  1409.49312  1409.49312     0.00000     0.00000     0.00000
  Kinetic 10511.45526 10511.62933 10511.73081    -2.52666    -2.74751    -5.94442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.21988   -25.39804   -23.49014     7.68610     2.52291     2.73279
  in kB     -18.62551   -18.04170   -16.68641     5.45989     1.79217     1.94126
  external pressure =      -17.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.92 kB
  Total+kin.    -0.020      -1.019       3.808       5.160       1.594       4.586


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.70903944 eV

  energy  without entropy=    -1432.74988124  energy(sigma->0) =    -1432.72265338
 
 d Force = 0.1308491E+00[-0.107E-01, 0.272E+00]  d Energy = 0.1304686E+00 0.380E-03
 d Force = 0.1073750E+02[ 0.836E+01, 0.131E+02]  d Ewald  = 0.1073860E+02-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.709039  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.310352 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5294: real time    0.6316
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4634.86       4579.03

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5255: real time   15.9562


--------------------------------------- Iteration   3401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0904
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.7426: real time    3.7429
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.9220

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9032708E-01  (-0.3978587E-02)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7720448 magnetization 

  free energy =  -0.143279932406E+04  energy without entropy=  -0.143283597710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0716
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6724: real time    3.6727
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8038: real time    3.8406

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8183646E-02  (-0.8831495E-02)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7673555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7420
  2.0910  2.0910  1.8408  1.8408  1.4289  1.1618  1.1618  1.0768  0.9369  0.9369
  0.8653  0.8653  0.8945  0.5606  0.5606  0.6201  0.6201  0.5928  0.5928  0.2218
  0.5019  0.5019  0.3743  0.3743  0.4324  0.4324  0.5368  0.4976  0.3297  0.3297
  0.3774  0.3774  0.2920  0.3142  0.3701  0.3701  0.4229  0.4009

  free energy =  -0.143280750771E+04  energy without entropy=  -0.143284442015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0855
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3946: real time    3.3949
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5234: real time    3.5757

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3608709E-03  (-0.4655565E-03)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7690128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7412
  2.0969  2.0969  1.8293  1.8293  1.4417  1.1898  1.1898  1.1697  0.9435  0.9435
  0.8600  0.8600  0.8452  0.5789  0.5789  0.7083  0.7083  0.5938  0.5938  0.4924
  0.4924  0.2224  0.3812  0.3812  0.3424  0.3424  0.4295  0.4295  0.2872  0.2872
  0.4707  0.4707  0.4669  0.4669  0.3756  0.3756  0.3517  0.3816  0.4027

  free energy =  -0.143280786858E+04  energy without entropy=  -0.143284451634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3401(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0833
    SETDIJ:  cpu time    0.0246: real time    0.0251
     EDDAV:  cpu time    2.2046: real time    2.2051
       DOS:  cpu time    0.0018: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.2777: real time    2.3172

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2931852E-04  (-0.4943380E-04)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7690128 magnetization 

  free energy =  -0.143280789790E+04  energy without entropy=  -0.143284471298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17235.68407-17084.50741-17133.73763    50.31987  -166.79239  -174.43670
  Hartree  2477.98990  2693.19661  2596.47188   -29.68989  -197.99159  -188.06749
  E(xc)   -3990.89878 -3991.58739 -3992.43693    -0.34539     1.16661     1.15339
  Local    2465.77755  2100.18478  2249.19743   -10.24672   368.93052   369.70280
  n-local -2687.92039 -2687.92039 -2687.92039     0.00000     0.00000     0.00000
  augment  1409.61862  1409.61862  1409.61862     0.00000     0.00000     0.00000
  Kinetic 10510.90742 10510.77085 10511.08068    -2.45657    -3.15977    -5.34863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.84124   -25.87582   -23.35782     7.58130     2.15338     3.00337
  in kB     -18.35654   -18.38110   -16.59242     5.38544     1.52967     2.13347
  external pressure =      -17.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.92 kB
  Total+kin.    -0.038      -1.436       4.244       5.113       1.315       4.979


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.80789790 eV

  energy  without entropy=    -1432.84471298  energy(sigma->0) =    -1432.82016959
 
 d Force = 0.9890841E-01[-0.434E-01, 0.241E+00]  d Energy = 0.9885845E-01 0.500E-04
 d Force = 0.9547195E+01[ 0.716E+01, 0.119E+02]  d Ewald  = 0.9548396E+01-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1606


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.807898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.409210 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5344: real time    0.7227
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4634.72       4579.45

    ORTHCH:  cpu time    0.2541: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4387: real time   15.9608


--------------------------------------- Iteration   3402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.1007
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7065: real time    3.7068
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8358: real time    3.8977

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5796020E-01  (-0.4174693E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7700312 magnetization 

  free energy =  -0.143286582877E+04  energy without entropy=  -0.143289429007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0841
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.6644: real time    3.6647
       DOS:  cpu time    0.0018: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    3.8446

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7631388E-02  (-0.8309196E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7632787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  2.2326  1.9731  1.9731  1.6245  1.6245  1.1445  1.1445  1.0213  1.0213  1.0197
  1.0197  0.6108  0.6108  0.6840  0.6840  0.4322  0.4322  0.6850  0.5080  0.5080
  0.5867  0.2504  0.2504  0.4644  0.4644  0.3983  0.3983  0.2986  0.2986  0.4171
  0.4171  0.4542  0.3630  0.4151  0.4151  0.4060

  free energy =  -0.143287346016E+04  energy without entropy=  -0.143290208202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0675
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3995: real time    3.3998
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5264: real time    3.5608

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3600495E-03  (-0.4865567E-03)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7645759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  2.2313  1.9722  1.9722  1.5919  1.5919  1.4192  1.4192  1.0137  1.0137  0.9989
  0.9989  0.7951  0.6918  0.6918  0.4356  0.4356  0.6265  0.6265  0.4907  0.4907
  0.5251  0.5251  0.4554  0.4554  0.2521  0.2521  0.3833  0.3833  0.2973  0.2973
  0.3866  0.3866  0.4229  0.4229  0.3858  0.4125  0.4125

  free energy =  -0.143287382021E+04  energy without entropy=  -0.143290256409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3402(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0867
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2359: real time    2.2362
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3144: real time    2.3508

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.7953386E-05  (-0.5947596E-04)
 number of electron     896.0000063 magnetization 
 augmentation part      199.7645759 magnetization 

  free energy =  -0.143287382816E+04  energy without entropy=  -0.143290245637E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.25527-17113.66268-17111.35309    32.36678  -168.88360  -180.03716
  Hartree  2475.84707  2671.15288  2612.03027   -40.88512  -200.54389  -193.10768
  E(xc)   -3990.76762 -3991.63241 -3992.33795    -0.26056     1.15908     1.21650
  Local    2469.30945  2151.00701  2210.85907    18.65890   373.72793   379.92983
  n-local -2687.12914 -2687.12914 -2687.12914     0.00000     0.00000     0.00000
  augment  1409.66223  1409.66223  1409.66223     0.00000     0.00000     0.00000
  Kinetic 10510.45282 10509.85578 10510.69220    -2.36140    -3.62894    -4.68744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.51195   -26.37781   -23.20789     7.51860     1.83057     3.31405
  in kB     -18.12262   -18.73770   -16.48592     5.34090     1.30036     2.35416
  external pressure =      -17.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.91 kB
  Total+kin.    -0.078      -1.847       4.656       5.075       1.056       5.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.87382816 eV

  energy  without entropy=    -1432.90245637  energy(sigma->0) =    -1432.88337090
 
 d Force = 0.6595383E-01[-0.760E-01, 0.208E+00]  d Energy = 0.6593027E-01 0.236E-04
 d Force = 0.8340619E+01[ 0.596E+01, 0.107E+02]  d Ewald  = 0.8341920E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0119

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.873828  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.475141 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5401: real time    0.6750
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4632.61       4575.80

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4508: real time   15.8805


--------------------------------------- Iteration   3403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.1090
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.7005: real time    3.7009
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8323: real time    3.9004

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2669038E-01  (-0.3505488E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.7623973 magnetization 

  free energy =  -0.143290051059E+04  energy without entropy=  -0.143291681345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0974
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.6480: real time    3.6488
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0079: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7809: real time    3.8426

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7358037E-02  (-0.7997314E-02)
 number of electron     896.0000149 magnetization 
 augmentation part      199.7580430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.2385  2.0123  2.0123  1.6922  1.5165  1.5165  1.4205  1.0525  1.0525  1.0411
  0.9155  0.9155  0.9156  0.7859  0.5659  0.5659  0.6158  0.6158  0.3773  0.3773
  0.5345  0.5345  0.4444  0.4444  0.2328  0.3975  0.3975  0.2860  0.2860  0.3069
  0.4738  0.4247  0.4247  0.3796  0.3796  0.3966  0.3966  0.4098  0.4098

  free energy =  -0.143290786863E+04  energy without entropy=  -0.143292436927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0722
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.3168: real time    3.3172
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4599: real time    3.4848

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3008357E-03  (-0.4321333E-03)
 number of electron     896.0000149 magnetization 
 augmentation part      199.7598507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.1996  2.0931  1.5813  1.5813  1.5914  1.5914  1.0931  1.0931  1.1356  0.8939
  0.8939  0.7709  0.6494  0.6494  0.3665  0.3665  0.5597  0.5597  0.6163  0.4959
  0.4959  0.4664  0.4664  0.2510  0.2605  0.3829  0.3829  0.4780  0.3740  0.3740
  0.3377  0.4167  0.3894  0.3727  0.3727

  free energy =  -0.143290816947E+04  energy without entropy=  -0.143292467913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3403(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0742
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1732: real time    2.1734
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2371: real time    2.2764

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3482740E-04  (-0.5252009E-04)
 number of electron     896.0000149 magnetization 
 augmentation part      199.7598507 magnetization 

  free energy =  -0.143290820429E+04  energy without entropy=  -0.143292483966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.67641-17140.71310-17090.04602    14.03677  -171.89782  -185.10208
  Hartree  2474.24160  2650.05579  2627.17024   -52.49977  -203.65321  -197.78044
  E(xc)   -3990.68257 -3991.72545 -3992.26841    -0.18829     1.14919     1.27529
  Local    2472.19553  2198.98104  2174.01636    48.44278   380.08998   389.25735
  n-local -2686.44777 -2686.44777 -2686.44777     0.00000     0.00000     0.00000
  augment  1409.62947  1409.62947  1409.62947     0.00000     0.00000     0.00000
  Kinetic 10510.10992 10508.96808 10510.52438    -2.25038    -4.14155    -3.97804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.26172   -26.88343   -23.05323     7.54111     1.54658     3.67209
  in kB     -17.94487   -19.09687   -16.37605     5.35689     1.09862     2.60850
  external pressure =      -17.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.88 kB
  Total+kin.    -0.159      -2.237       5.033       5.079       0.816       5.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.90820429 eV

  energy  without entropy=    -1432.92483966  energy(sigma->0) =    -1432.91374942
 
 d Force = 0.3453390E-01[-0.107E+00, 0.176E+00]  d Energy = 0.3437613E-01 0.158E-03
 d Force = 0.7162607E+01[ 0.479E+01, 0.953E+01]  d Ewald  = 0.7164023E+01-0.142E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.908204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.509517 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5332: real time    0.6453
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4632.19       4573.41

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2553: real time   15.7043


--------------------------------------- Iteration   3404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6815: real time    3.6819
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8141: real time    3.8435

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3495325E-02  (-0.4586821E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7574688 magnetization 

  free energy =  -0.143290467414E+04  energy without entropy=  -0.143290598786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0876
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6575: real time    3.6581
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8412

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8995194E-02  (-0.9736190E-02)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7575876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.2166  1.9352  1.9352  1.6110  1.6110  1.5776  1.1543  1.1543  1.1179  0.9744
  0.9744  0.7724  0.5707  0.5707  0.6428  0.6428  0.6848  0.5879  0.5879  0.4040
  0.4040  0.4291  0.4291  0.5151  0.4437  0.4437  0.2555  0.2555  0.3818  0.3818
  0.4376  0.4376  0.3702  0.3702  0.3411  0.3411  0.3521

  free energy =  -0.143291366934E+04  energy without entropy=  -0.143291519677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0719
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4067: real time    3.4077
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5501: real time    3.5765

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3486757E-03  (-0.5798716E-03)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7567966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.2443  1.9463  1.9463  1.6284  1.6284  1.5890  1.1714  1.1714  1.0527  1.0527
  0.8926  0.6515  0.6515  0.7862  0.6349  0.6349  0.6992  0.6065  0.6065  0.3963
  0.3963  0.4389  0.4389  0.5154  0.4686  0.4686  0.2636  0.2636  0.3089  0.3089
  0.3807  0.3807  0.4305  0.4305  0.3919  0.3919  0.3328  0.3660

  free energy =  -0.143291401801E+04  energy without entropy=  -0.143291546506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3404(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0829
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2998: real time    2.3000
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3647: real time    2.4102

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1234662E-04  (-0.6780436E-04)
 number of electron     896.0000309 magnetization 
 augmentation part      199.7567966 magnetization 

  free energy =  -0.143291403036E+04  energy without entropy=  -0.143291535905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5685: real time    0.5688
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.99425-17165.53003-17069.96732    -4.53991  -175.82956  -189.60031
  Hartree  2473.05476  2630.08667  2641.25468   -64.13503  -207.73589  -201.94189
  E(xc)   -3990.62163 -3991.84695 -3992.21029    -0.12738     1.13668     1.33180
  Local    2474.65362  2243.79867  2139.55682    78.50444   388.40772   397.54103
  n-local -2685.91268 -2685.91268 -2685.91268     0.00000     0.00000     0.00000
  augment  1409.59006  1409.59006  1409.59006     0.00000     0.00000     0.00000
  Kinetic 10509.94232 10508.20033 10510.62619    -2.16059    -4.69552    -3.23110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.91927   -27.24542   -22.69401     7.54153     1.28344     4.09953
  in kB     -17.70161   -19.35400   -16.12088     5.35719     0.91170     2.91213
  external pressure =      -17.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.95 kB
  Total+kin.    -0.155      -2.502       5.514       5.047       0.583       6.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.91403036 eV

  energy  without entropy=    -1432.91535905  energy(sigma->0) =    -1432.91447325
 
 d Force = 0.6576585E-02[-0.133E+00, 0.147E+00]  d Energy = 0.5826064E-02 0.751E-03
 d Force = 0.6054238E+01[ 0.371E+01, 0.840E+01]  d Ewald  = 0.6055749E+01-0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1677


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.914030  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.515343 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5422: real time    0.6266
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4630.36       4579.45

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5154: real time   15.9035


--------------------------------------- Iteration   3405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0765
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7321: real time    3.7325
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8628: real time    3.8990

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2570657E-01  (-0.4291207E-02)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7612389 magnetization 

  free energy =  -0.143288831144E+04  energy without entropy=  -0.143287255832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.1062
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6820: real time    3.6823
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8186: real time    3.8826

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8024397E-02  (-0.8728040E-02)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7622302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  2.1877  2.1877  2.0188  1.6296  1.6296  1.2411  1.2411  0.9620  0.9620  0.8692
  0.8692  0.7793  0.6306  0.6306  0.5360  0.5360  0.4153  0.4153  0.5932  0.5932
  0.5038  0.5038  0.4503  0.4503  0.2463  0.4846  0.2889  0.2889  0.3816  0.3816
  0.3138  0.3827  0.3827  0.3658  0.4162

  free energy =  -0.143289633584E+04  energy without entropy=  -0.143288055007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0839
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5237: real time    3.5240
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6646: real time    3.7017

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3137212E-03  (-0.5252511E-03)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7598827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.1788  2.1788  2.0370  1.6417  1.6417  1.2444  1.2444  0.9791  0.9791  0.8648
  0.8648  0.7711  0.6284  0.6284  0.6008  0.6008  0.5186  0.5186  0.4180  0.4180
  0.6024  0.4069  0.4069  0.2560  0.2560  0.5313  0.3966  0.3966  0.3622  0.3622
  0.3206  0.3206  0.4950  0.4493  0.3759  0.3980

  free energy =  -0.143289664956E+04  energy without entropy=  -0.143288111329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3405(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0803
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2564: real time    2.2567
       DOS:  cpu time    0.0019: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3294: real time    2.3653

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2651715E-04  (-0.5938774E-04)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7598827 magnetization 

  free energy =  -0.143289667608E+04  energy without entropy=  -0.143288109009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.25627-17188.03221-17051.25961   -23.21790  -180.67196  -193.51989
  Hartree  2472.25901  2611.61294  2655.12802   -75.62774  -212.30126  -205.95104
  E(xc)   -3990.57199 -3991.98590 -3992.15811    -0.08554     1.12475     1.38455
  Local    2476.95562  2285.19897  2106.93742   108.48284   398.11869   405.16837
  n-local -2685.60101 -2685.60101 -2685.60101     0.00000     0.00000     0.00000
  augment  1409.59413  1409.59413  1409.59413     0.00000     0.00000     0.00000
  Kinetic 10509.96376 10507.58812 10510.91597    -2.07300    -5.25603    -2.47720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.28823   -27.25645   -22.07466     7.47866     1.01419     4.60479
  in kB     -17.25334   -19.36184   -15.68092     5.31253     0.72044     3.27105
  external pressure =      -17.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.24 kB
  Total+kin.     0.077      -2.495       6.137       4.955       0.343       6.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.89667608 eV

  energy  without entropy=    -1432.88109009  energy(sigma->0) =    -1432.89148075
 
 d Force =-0.1669493E-01[-0.156E+00, 0.122E+00]  d Energy =-0.1735428E-01 0.659E-03
 d Force = 0.5055032E+01[ 0.274E+01, 0.737E+01]  d Ewald  = 0.5056618E+01-0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1267


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.896676  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.497989 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5369: real time    0.6204
    FEWALD:  cpu time    0.0078: real time    0.0098

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4628.25       4582.69

    ORTHCH:  cpu time    0.2518: real time    0.2519
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.6304: real time   16.0080


--------------------------------------- Iteration   3406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1308
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6418: real time    3.6426
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.8650

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4194543E-01  (-0.4662888E-02)
 number of electron     896.0000454 magnetization 
 augmentation part      199.7673610 magnetization 

  free energy =  -0.143285470413E+04  energy without entropy=  -0.143282185074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0884
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6361: real time    3.6365
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8213

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8286062E-02  (-0.9074241E-02)
 number of electron     896.0000454 magnetization 
 augmentation part      199.7646753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.2023  2.2023  2.0286  1.6421  1.6421  1.2708  1.2708  1.0459  1.0459  0.9974
  0.9974  0.7355  0.7355  0.7952  0.6483  0.6483  0.6544  0.5300  0.5300  0.4050
  0.4050  0.4560  0.4560  0.4903  0.4903  0.2573  0.2573  0.3823  0.3823  0.4057
  0.4057  0.3167  0.3167  0.4655  0.4377  0.3445  0.3789  0.3789

  free energy =  -0.143286299019E+04  energy without entropy=  -0.143283021165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0696
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.4129: real time    3.4132
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5433: real time    3.5769

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3790011E-03  (-0.5050246E-03)
 number of electron     896.0000454 magnetization 
 augmentation part      199.7636924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.2348  2.0861  2.0861  1.6898  1.6898  1.2389  1.2389  1.1418  1.1418  0.9705
  0.9705  0.7627  0.7627  0.7883  0.6340  0.6340  0.4120  0.4120  0.6540  0.5671
  0.5671  0.4880  0.4880  0.4413  0.4413  0.2609  0.2609  0.3782  0.3782  0.3169
  0.3169  0.4894  0.4729  0.3909  0.3909  0.4292  0.3496  0.3779  0.3779

  free energy =  -0.143286336919E+04  energy without entropy=  -0.143283075825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3406(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0686
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2287: real time    2.2291
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2914: real time    2.3254

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1162867E-04  (-0.5900326E-04)
 number of electron     896.0000454 magnetization 
 augmentation part      199.7636924 magnetization 

  free energy =  -0.143286338082E+04  energy without entropy=  -0.143283065948E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0636: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.51074-17208.18294-17034.05483   -41.83801  -186.41305  -196.86845
  Hartree  2471.77593  2594.71960  2668.30738   -87.15135  -217.52891  -209.52251
  E(xc)   -3990.55764 -3992.16702 -3992.13015    -0.05615     1.12401     1.43341
  Local    2479.06974  2322.84038  2076.61911   138.46451   409.45977   411.83547
  n-local -2685.44571 -2685.44571 -2685.44571     0.00000     0.00000     0.00000
  augment  1409.55929  1409.55929  1409.55929     0.00000     0.00000     0.00000
  Kinetic 10510.10960 10507.19007 10511.32266    -2.02664    -5.83461    -1.75448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.63102   -27.11781   -21.45373     7.39235     0.80722     5.12343
  in kB     -16.78649   -19.26336   -15.23983     5.25122     0.57342     3.63947
  external pressure =      -17.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.57 kB
  Total+kin.     0.356      -2.358       6.715       4.832       0.148       7.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.86338082 eV

  energy  without entropy=    -1432.83065948  energy(sigma->0) =    -1432.85247370
 
 d Force =-0.3329878E-01[-0.170E+00, 0.103E+00]  d Energy =-0.3329526E-01-0.352E-05
 d Force = 0.4198777E+01[ 0.192E+01, 0.648E+01]  d Ewald  = 0.4200448E+01-0.167E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.863381  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.464693 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5200: real time    0.6368
    FEWALD:  cpu time    0.0082: real time    0.0085

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4631.77       4579.73

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3192: real time   15.7415


--------------------------------------- Iteration   3407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0717
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7226: real time    3.7230
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8534: real time    3.8841

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5026089E-01  (-0.5324870E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.7687554 magnetization 

  free energy =  -0.143281310830E+04  energy without entropy=  -0.143276423066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0897
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6886: real time    3.6889
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8190: real time    3.8734

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8715008E-02  (-0.9400602E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.7666938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  2.1778  2.0658  2.0658  1.5673  1.5673  1.3100  1.3100  1.0982  1.0982  1.0346
  0.7829  0.7829  0.8120  0.6580  0.6580  0.4947  0.4947  0.5222  0.5222  0.3921
  0.3921  0.5647  0.4088  0.4088  0.3551  0.3551  0.2663  0.2952  0.2952  0.4492
  0.4492  0.3168  0.3806  0.3806  0.3609  0.4410

  free energy =  -0.143282182330E+04  energy without entropy=  -0.143277309674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0772
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.4493: real time    3.4496
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5843: real time    3.6213

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3966684E-03  (-0.5185092E-03)
 number of electron     896.0000250 magnetization 
 augmentation part      199.7663221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.1626  2.0523  2.0523  1.7612  1.3658  1.3658  1.3034  1.3034  1.0093  1.0093
  0.9975  0.8302  0.8302  0.6403  0.6403  0.5054  0.5054  0.3870  0.3870  0.5388
  0.5388  0.4777  0.4777  0.5593  0.3819  0.3819  0.3469  0.3469  0.2658  0.3007
  0.3007  0.4492  0.4492  0.3165  0.3707  0.3815  0.3815

  free energy =  -0.143282221997E+04  energy without entropy=  -0.143277359156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3407(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0730
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2112: real time    2.2115
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2822: real time    2.3120

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3747553E-04  (-0.5612237E-04)
 number of electron     896.0000250 magnetization 
 augmentation part      199.7663221 magnetization 

  free energy =  -0.143282225745E+04  energy without entropy=  -0.143277366165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5569: real time    0.5577
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0626: real time    0.0628
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.80438-17225.98793-17018.46995   -60.23419  -193.03718  -199.66899
  Hartree  2471.77560  2578.58693  2680.33054   -98.46361  -223.20160  -212.57840
  E(xc)   -3990.58356 -3992.39561 -3992.12514    -0.04210     1.12487     1.48228
  Local    2480.66786  2357.45935  2049.08838   168.03177   422.07621   417.49701
  n-local -2685.41651 -2685.41651 -2685.41651     0.00000     0.00000     0.00000
  augment  1409.46843  1409.46843  1409.46843     0.00000     0.00000     0.00000
  Kinetic 10510.37206 10507.00211 10511.75637    -2.02389    -6.36775    -1.10664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.15199   -26.91471   -20.99935     7.26798     0.59455     5.62527
  in kB     -16.44620   -19.11908   -14.91706     5.16287     0.42234     3.99596
  external pressure =      -16.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.84 kB
  Total+kin.     0.539      -2.156       7.128       4.671      -0.046       7.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.82225745 eV

  energy  without entropy=    -1432.77366165  energy(sigma->0) =    -1432.80605885
 
 d Force =-0.4084254E-01[-0.175E+00, 0.931E-01]  d Energy =-0.4112337E-01 0.281E-03
 d Force = 0.3512139E+01[ 0.128E+01, 0.575E+01]  d Ewald  = 0.3513865E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1337


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.822257  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.423570 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5334: real time    0.6291
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4628.95       4578.75

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.4849: real time   15.8650


--------------------------------------- Iteration   3408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0947
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.7123: real time    3.7128
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8397: real time    3.8967

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4857155E-01  (-0.5227273E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7694147 magnetization 

  free energy =  -0.143277364842E+04  energy without entropy=  -0.143271125343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0760
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6680: real time    3.6683
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8395

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8424566E-02  (-0.9099401E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7704969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.1879  2.1482  2.1482  1.4370  1.4370  1.5231  1.4558  1.1702  1.1702  1.1408
  0.9953  0.9953  0.7149  0.7149  0.6380  0.6380  0.6526  0.5024  0.5024  0.4058
  0.4058  0.5604  0.5604  0.4650  0.4650  0.3480  0.3480  0.2516  0.3006  0.3006
  0.2888  0.3982  0.3982  0.4709  0.4454  0.3760  0.3760  0.3998  0.3998

  free energy =  -0.143278207298E+04  energy without entropy=  -0.143271966678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0815
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3974: real time    3.3978
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5264: real time    3.5729

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3730618E-03  (-0.5078330E-03)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7707302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.2348  2.2348  1.7380  1.4342  1.4342  1.4432  1.4432  1.2070  0.9884  0.9884
  0.8313  0.8313  0.6403  0.6403  0.5634  0.5634  0.6603  0.6603  0.4221  0.4221
  0.4897  0.4897  0.4041  0.4041  0.2944  0.3095  0.3095  0.3650  0.3650  0.3840
  0.3840  0.3916  0.3916  0.3941  0.3941

  free energy =  -0.143278244605E+04  energy without entropy=  -0.143271991655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3408(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0888
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2305: real time    2.2307
       DOS:  cpu time    0.0019: real time    1.5546
    --------------------------------------------
      LOOP:  cpu time    2.2943: real time    3.8994

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4944781E-04  (-0.6167927E-04)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7707302 magnetization 

  free energy =  -0.143278249549E+04  energy without entropy=  -0.143272008366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0334: real time    0.0334
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.1966: real time    0.1967
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.18451-17241.49273-17004.60029   -78.23729  -200.52390  -201.95929
  Hartree  2471.88900  2564.13381  2691.34685  -109.45828  -229.42790  -215.50955
  E(xc)   -3990.62798 -3992.65343 -3992.13121    -0.04064     1.13746     1.53052
  Local    2482.31125  2388.20488  2024.39242   196.88269   436.05777   422.60924
  n-local -2685.50803 -2685.50803 -2685.50803     0.00000     0.00000     0.00000
  augment  1409.36760  1409.36760  1409.36760     0.00000     0.00000     0.00000
  Kinetic 10510.70656 10507.02653 10512.19117    -2.07778    -6.86676    -0.56144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.67759   -26.55284   -20.57297     7.06870     0.37667     6.10948
  in kB     -16.10921   -18.86203   -14.61418     5.02131     0.26757     4.33992
  external pressure =      -16.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.14 kB
  Total+kin.     0.755      -1.823       7.475       4.449      -0.234       8.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.78249549 eV

  energy  without entropy=    -1432.72008366  energy(sigma->0) =    -1432.76169155
 
 d Force =-0.3932675E-01[-0.171E+00, 0.928E-01]  d Energy =-0.3976195E-01 0.435E-03
 d Force = 0.3013956E+01[ 0.824E+00, 0.520E+01]  d Ewald  = 0.3015703E+01-0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.782495  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.383808 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5436: real time    0.6110
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4630.64       4578.33

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4121: real time   17.3820


--------------------------------------- Iteration   3409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.1039
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7004: real time    3.7008
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8323: real time    3.8952

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3498952E-01  (-0.4087646E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7765876 magnetization 

  free energy =  -0.143274745653E+04  energy without entropy=  -0.143267413116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0804
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6487: real time    3.6491
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8237

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6208341E-02  (-0.6926955E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7755828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.2373  2.2373  1.7014  1.4343  1.4343  1.4575  1.3817  1.3817  0.9787  0.9787
  0.9919  0.9919  0.7287  0.7287  0.7017  0.7017  0.5493  0.5493  0.4253  0.4253
  0.4993  0.4993  0.4132  0.4132  0.3823  0.3823  0.2932  0.2932  0.3648  0.3648
  0.4410  0.4410  0.4325  0.3661  0.3661  0.3500  0.3814

  free energy =  -0.143275366487E+04  energy without entropy=  -0.143268104944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0766
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3551: real time    3.3553
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0608
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4858: real time    3.5301

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2743879E-03  (-0.4122919E-03)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7753270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.2418  2.2418  1.7813  1.4805  1.4201  1.4201  1.3533  1.3533  1.0179  1.0179
  1.0026  1.0026  0.7787  0.7787  0.7033  0.7033  0.5680  0.5680  0.4147  0.4147
  0.4326  0.4326  0.4863  0.4863  0.4070  0.4070  0.3579  0.3579  0.4247  0.4247
  0.2913  0.2913  0.4300  0.3644  0.3644  0.3567  0.3915  0.3915

  free energy =  -0.143275393925E+04  energy without entropy=  -0.143268112570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3409(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0738
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1182: real time    2.1184
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1904: real time    2.2181

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1506812E-04  (-0.4854760E-04)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7753270 magnetization 

  free energy =  -0.143275395432E+04  energy without entropy=  -0.143268114816E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5695: real time    0.5697
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.69838-17254.77835-16992.52010   -95.67525  -208.84761  -203.78956
  Hartree  2472.05173  2550.64101  2701.37815  -119.99199  -236.07117  -217.91064
  E(xc)   -3990.68502 -3992.93412 -3992.14753    -0.05009     1.16273     1.58226
  Local    2484.06226  2415.82467  2002.51042   224.66958   451.23842   426.80710
  n-local -2685.70320 -2685.70320 -2685.70320     0.00000     0.00000     0.00000
  augment  1409.25327  1409.25327  1409.25327     0.00000     0.00000     0.00000
  Kinetic 10511.10961 10507.29698 10512.63053    -2.21398    -7.33574    -0.13694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.24121   -26.03121   -20.22994     6.73826     0.14662     6.55222
  in kB     -15.79923   -18.49149   -14.37051     4.78658     0.10416     4.65442
  external pressure =      -16.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.45 kB
  Total+kin.     0.982      -1.362       7.716       4.130      -0.418       8.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75395432 eV

  energy  without entropy=    -1432.68114816  energy(sigma->0) =    -1432.72968560
 
 d Force =-0.2829609E-01[-0.158E+00, 0.101E+00]  d Energy =-0.2854117E-01 0.245E-03
 d Force = 0.2717208E+01[ 0.576E+00, 0.486E+01]  d Ewald  = 0.2718968E+01-0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1577


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.753954  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.355267 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5443: real time    0.6449
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4632.47       4578.05

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.2744: real time   15.7114


--------------------------------------- Iteration   3410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    2.9651
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7086: real time    3.7090
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8395: real time    6.7638

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1421829E-01  (-0.3395268E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7816252 magnetization 

  free energy =  -0.143273972097E+04  energy without entropy=  -0.143266109361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0944
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6716: real time    3.6719
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8592

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6062302E-02  (-0.6763776E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7840274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.3155  2.0285  2.0285  1.6041  1.6041  1.1217  1.1217  1.0743  1.0743  0.9577
  0.9577  0.6624  0.6624  0.6592  0.6592  0.6751  0.6751  0.5083  0.5083  0.4559
  0.4559  0.4150  0.4150  0.3417  0.3417  0.3789  0.3789  0.4500  0.4140  0.4140
  0.2979  0.3212  0.3212  0.3582  0.3810

  free energy =  -0.143274578327E+04  energy without entropy=  -0.143266705634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0759
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3675: real time    3.3678
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5108: real time    3.5432

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2729797E-03  (-0.3981855E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7821381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2409  2.0678  2.0678  1.5726  1.5726  1.3562  1.1908  1.1908  0.9879  0.9286
  0.9286  0.8264  0.8264  0.6570  0.6570  0.5009  0.5009  0.5893  0.5893  0.4406
  0.4406  0.4514  0.4514  0.2770  0.3358  0.3358  0.3982  0.3982  0.3654  0.3654
  0.3215  0.4175  0.4175  0.3593  0.3778  0.4465

  free energy =  -0.143274605625E+04  energy without entropy=  -0.143266730501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3410(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0759
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.1618: real time    2.1623
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2339: real time    2.2611

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2389908E-04  (-0.4497717E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7821381 magnetization 

  free energy =  -0.143274608015E+04  energy without entropy=  -0.143266742041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5548: real time    0.5552
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0429
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0026
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.39001-17265.95683-16982.27610  -112.37733  -217.97787  -205.21810
  Hartree  2472.31675  2538.94093  2710.19308  -130.22514  -243.27600  -220.01298
  E(xc)   -3990.74120 -3993.21982 -3992.16102    -0.07166     1.20177     1.63808
  Local    2485.97353  2439.61867  1983.80136   251.39546   467.68998   430.34415
  n-local -2685.95540 -2685.95540 -2685.95540     0.00000     0.00000     0.00000
  augment  1409.15901  1409.15901  1409.15901     0.00000     0.00000     0.00000
  Kinetic 10511.50679 10507.67806 10512.97643    -2.44060    -7.75962     0.16207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.76202   -25.36687   -19.89411     6.28072    -0.12175     6.91321
  in kB     -15.45883   -18.01956   -14.13195     4.46156    -0.08649     4.91086
  external pressure =      -15.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.80 kB
  Total+kin.     1.280      -0.788       7.908       3.720      -0.613       8.767


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.74608015 eV

  energy  without entropy=    -1432.66742041  energy(sigma->0) =    -1432.71986024
 
 d Force =-0.7717280E-02[-0.135E+00, 0.120E+00]  d Energy =-0.7874173E-02 0.157E-03
 d Force = 0.2624182E+01[ 0.532E+00, 0.472E+01]  d Ewald  = 0.2625875E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1741


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.746080  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.347393 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5344: real time    0.6644
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4633.73       4574.81

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.3269: real time   18.6881


--------------------------------------- Iteration   3411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0787
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6229: real time    3.6234
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0636
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7541: real time    3.7963

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1538798E-01  (-0.3384662E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7900434 magnetization 

  free energy =  -0.143276144423E+04  energy without entropy=  -0.143268165708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.6894: real time    3.6899
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8222: real time    3.8521

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6002987E-02  (-0.6739075E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7863436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.3050  2.0044  2.0044  1.8605  1.5321  1.5321  1.2409  1.2409  0.9693  0.9693
  0.8095  0.8095  0.8489  0.8489  0.6477  0.6477  0.5611  0.5611  0.5057  0.5057
  0.4601  0.4601  0.5063  0.5063  0.4069  0.4069  0.2843  0.3324  0.3324  0.3693
  0.3693  0.3174  0.4036  0.4036  0.4177  0.3840  0.3557  0.3648

  free energy =  -0.143276744722E+04  energy without entropy=  -0.143268778357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0587: real time    0.0877
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3434: real time    3.3439
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4989: real time    3.5289

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2642915E-03  (-0.3768951E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7872857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.3319  2.0002  2.0002  1.8297  1.5820  1.5820  1.2983  1.2983  1.0289  1.0289
  0.7885  0.7885  0.8129  0.8129  0.7901  0.7901  0.5908  0.5908  0.5040  0.5040
  0.4772  0.4772  0.4187  0.4187  0.4948  0.4948  0.3366  0.3366  0.4097  0.4097
  0.3658  0.3658  0.2968  0.2968  0.3375  0.3668  0.3668  0.4197  0.3981

  free energy =  -0.143276771151E+04  energy without entropy=  -0.143268802249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3411(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0801
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1346: real time    2.1348
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2146: real time    2.2422

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2468634E-04  (-0.4117263E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.7872857 magnetization 

  free energy =  -0.143276773620E+04  energy without entropy=  -0.143268799681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0634: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.30347-17275.16280-16973.88877  -128.17691  -227.87760  -206.31106
  Hartree  2472.64698  2527.94400  2717.77576  -139.67591  -250.65170  -221.58402
  E(xc)   -3990.80532 -3993.52101 -3992.18020    -0.10389     1.25098     1.69604
  Local    2487.94080  2460.69194  1968.12421   276.37277   484.95609   433.05107
  n-local -2686.19198 -2686.19198 -2686.19198     0.00000     0.00000     0.00000
  augment  1409.04808  1409.04808  1409.04808     0.00000     0.00000     0.00000
  Kinetic 10511.90082 10508.17345 10513.22573    -2.76246    -8.12061     0.32506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.39557   -24.64980   -19.71865     5.65361    -0.44284     7.17709
  in kB     -15.19852   -17.51019   -14.00731     4.01609    -0.31458     5.09830
  external pressure =      -15.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.10 kB
  Total+kin.     1.539      -0.169       7.943       3.193      -0.826       8.959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76773620 eV

  energy  without entropy=    -1432.68799681  energy(sigma->0) =    -1432.74115640
 
 d Force = 0.2178021E-01[-0.104E+00, 0.147E+00]  d Energy = 0.2165605E-01 0.124E-03
 d Force = 0.2730725E+01[ 0.687E+00, 0.477E+01]  d Ewald  = 0.2732283E+01-0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.767736  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.369049 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5260: real time    0.6223
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36842.34 KBytes
  max/ min on nodes  :       4634.30       4570.88

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.2289: real time   15.5327


--------------------------------------- Iteration   3412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0996
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6949: real time    3.6952
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8210: real time    3.8846

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5206717E-01  (-0.4035544E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7902193 magnetization 

  free energy =  -0.143281977868E+04  energy without entropy=  -0.143274326575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.6783: real time    3.6812
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8175: real time    3.8425

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6930370E-02  (-0.7637428E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7894492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.3523  2.1304  1.8286  1.6906  1.4458  1.3348  1.3348  1.1372  1.1372  0.8271
  0.8271  0.7806  0.7806  0.5988  0.5988  0.7949  0.5094  0.5094  0.5751  0.5297
  0.5297  0.4204  0.4204  0.4125  0.4125  0.2981  0.2981  0.2931  0.3960  0.3960
  0.3556  0.3556  0.3392  0.3796  0.3796  0.3870

  free energy =  -0.143282670905E+04  energy without entropy=  -0.143275058804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0882
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3254: real time    3.3257
       DOS:  cpu time    0.0020: real time    0.6732
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4529: real time    4.1785

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2844251E-03  (-0.4311243E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7904466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.3417  2.1316  1.8213  1.8213  1.4363  1.2817  1.2817  1.1657  1.1657  0.8882
  0.8494  0.8494  0.8060  0.8060  0.5660  0.5660  0.6206  0.6206  0.4345  0.4345
  0.5150  0.4666  0.4666  0.4133  0.4133  0.3946  0.3946  0.3051  0.3051  0.3368
  0.3368  0.3860  0.3860  0.3450  0.3450  0.3828  0.3828

  free energy =  -0.143282699348E+04  energy without entropy=  -0.143275077079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3412(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.5415
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1878: real time    2.1880
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2516: real time    2.7570

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3145517E-04  (-0.4971543E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7904466 magnetization 

  free energy =  -0.143282702493E+04  energy without entropy=  -0.143275085232E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5608: real time    0.5614
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.47880-17282.55308-16967.35084  -142.91471  -238.50287  -207.13586
  Hartree  2473.03797  2518.17756  2723.96645  -148.43821  -258.41256  -222.90563
  E(xc)   -3990.86729 -3993.81908 -3992.19945    -0.14594     1.31074     1.75904
  Local    2490.04795  2478.66724  1955.63495   299.55774   503.24549   435.29607
  n-local -2686.36943 -2686.36943 -2686.36943     0.00000     0.00000     0.00000
  augment  1408.94057  1408.94057  1408.94057     0.00000     0.00000     0.00000
  Kinetic 10512.23107 10508.63573 10513.36455    -3.17215    -8.40072     0.36244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.08945   -23.95198   -19.64468     4.88673    -0.75992     7.37606
  in kB     -14.98106   -17.01449   -13.95476     3.47133    -0.53982     5.23964
  external pressure =      -15.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.37 kB
  Total+kin.     1.797       0.439       7.868       2.572      -1.018       9.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.82702493 eV

  energy  without entropy=    -1432.75085232  energy(sigma->0) =    -1432.80163406
 
 d Force = 0.5959259E-01[-0.640E-01, 0.183E+00]  d Energy = 0.5928873E-01 0.304E-03
 d Force = 0.3026126E+01[ 0.103E+01, 0.502E+01]  d Ewald  = 0.3027506E+01-0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.827025  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.428338 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5340: real time    0.6263
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4635.14       4569.75

    ORTHCH:  cpu time    0.2538: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.2911: real time   16.8147


--------------------------------------- Iteration   3413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1139
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6886: real time    3.6890
       DOS:  cpu time    0.0021: real time    1.2527
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8146: real time    5.1431

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9548075E-01  (-0.5663377E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.7949027 magnetization 

  free energy =  -0.143292247422E+04  energy without entropy=  -0.143285312335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.4138
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6863: real time    3.6866
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8259: real time    4.1954

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8542986E-02  (-0.9281680E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.7960777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.3237  2.1880  1.8161  1.8161  1.4000  1.2703  1.2703  1.2889  1.2889  1.0236
  1.0236  0.5653  0.5653  0.8503  0.7529  0.7529  0.7876  0.7876  0.5011  0.5011
  0.4297  0.4297  0.5425  0.5425  0.2423  0.4313  0.4313  0.3834  0.3834  0.3074
  0.3074  0.4303  0.4303  0.3490  0.3490  0.3253  0.3937  0.3770  0.3770

  free energy =  -0.143293101721E+04  energy without entropy=  -0.143286154416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4193: real time    3.4197
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5519: real time    3.5787

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3942326E-03  (-0.5289203E-03)
 number of electron     895.9999670 magnetization 
 augmentation part      199.7952157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.2899  2.2899  2.0009  1.4286  1.4286  1.3285  1.3285  1.0968  1.0968  0.8920
  0.8303  0.8303  0.8212  0.8212  0.5453  0.5453  0.5328  0.5328  0.4248  0.4248
  0.5246  0.4917  0.4917  0.2532  0.4303  0.4303  0.3849  0.3849  0.3172  0.3172
  0.3152  0.3682  0.3682  0.3929  0.3929

  free energy =  -0.143293141144E+04  energy without entropy=  -0.143286216279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3413(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1790: real time    2.1792
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2555: real time    2.2792

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3820389E-04  (-0.5923209E-04)
 number of electron     895.9999670 magnetization 
 augmentation part      199.7952157 magnetization 

  free energy =  -0.143293144964E+04  energy without entropy=  -0.143286219888E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.95162-17288.29637-16962.62985  -156.44210  -249.80170  -207.76239
  Hartree  2473.43799  2509.54629  2728.78584  -156.40172  -266.45081  -223.97971
  E(xc)   -3990.91753 -3994.09350 -3992.20539    -0.19857     1.37336     1.82770
  Local    2492.38156  2493.83828  1946.32634   320.68570   522.34649   437.12471
  n-local -2686.49137 -2686.49137 -2686.49137     0.00000     0.00000     0.00000
  augment  1408.84961  1408.84961  1408.84961     0.00000     0.00000     0.00000
  Kinetic 10512.54684 10509.01584 10513.37691    -3.65244    -8.57061     0.29614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.77599   -23.26270   -19.61939     3.99087    -1.10327     7.50644
  in kB     -14.75840   -16.52485   -13.93679     2.83495    -0.78371     5.33226
  external pressure =      -15.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.62 kB
  Total+kin.     2.099       1.040       7.725       1.868      -1.209       9.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.93144964 eV

  energy  without entropy=    -1432.86219888  energy(sigma->0) =    -1432.90836605
 
 d Force = 0.1046237E+00[-0.174E-01, 0.227E+00]  d Energy = 0.1044247E+00 0.199E-03
 d Force = 0.3493620E+01[ 0.154E+01, 0.544E+01]  d Ewald  = 0.3494754E+01-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1291


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.931450  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.532762 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5355: real time    0.6674
    FEWALD:  cpu time    0.0087: real time    0.0101

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4635.56       4567.08

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4026: real time   17.4145


--------------------------------------- Iteration   3414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0718
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6949: real time    3.6953
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8240: real time    3.8583

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1481907E+00  (-0.4501636E-02)
 number of electron     895.9999535 magnetization 
 augmentation part      199.7998072 magnetization 

  free energy =  -0.143307960213E+04  energy without entropy=  -0.143301862931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0773
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6742: real time    3.6747
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0602
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8042: real time    3.8478

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6691963E-02  (-0.7399138E-02)
 number of electron     895.9999535 magnetization 
 augmentation part      199.7961805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.3060  2.3060  2.0284  1.5540  1.4104  1.4104  1.2424  1.1388  1.1388  0.9593
  0.9593  0.8302  0.8302  0.8190  0.5407  0.5407  0.7307  0.7307  0.5105  0.5105
  0.4117  0.4117  0.4534  0.4534  0.2598  0.4784  0.3097  0.3097  0.3914  0.3914
  0.3706  0.3706  0.3164  0.4356  0.4356  0.3642  0.4088

  free energy =  -0.143308629409E+04  energy without entropy=  -0.143302519267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0749
    SETDIJ:  cpu time    0.0252: real time    0.0277
     EDDAV:  cpu time    3.3516: real time    3.3519
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0603
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4831: real time    3.5250

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2911365E-03  (-0.4213779E-03)
 number of electron     895.9999535 magnetization 
 augmentation part      199.7979516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.2756  2.2756  2.0951  1.5278  1.4783  1.4783  1.3317  1.1144  1.1144  1.0195
  1.0195  0.8175  0.8175  0.8334  0.8334  0.5445  0.5445  0.7219  0.5600  0.5600
  0.4629  0.4629  0.3664  0.3664  0.4369  0.4369  0.2626  0.4696  0.3659  0.3659
  0.4260  0.4260  0.3248  0.3248  0.3110  0.4041  0.4041  0.3689

  free energy =  -0.143308658523E+04  energy without entropy=  -0.143302574702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3414(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0724
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1772: real time    2.1774
       DOS:  cpu time    0.0018: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    2.2513: real time    2.2801

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3513663E-04  (-0.5301756E-04)
 number of electron     895.9999535 magnetization 
 augmentation part      199.7979516 magnetization 

  free energy =  -0.143308662036E+04  energy without entropy=  -0.143302569911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5681: real time    0.5684
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0026
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.74957-17292.57064-16959.67103  -168.62530  -261.71448  -208.25659
  Hartree  2473.63333  2501.72565  2732.15747  -163.56600  -274.84465  -224.48523
  E(xc)   -3990.95226 -3994.33691 -3992.19623    -0.26437     1.43995     1.90217
  Local    2495.07384  2506.61453  1940.13008   339.60892   542.34826   438.26083
  n-local -2686.54021 -2686.54021 -2686.54021     0.00000     0.00000     0.00000
  augment  1408.77419  1408.77419  1408.77419     0.00000     0.00000     0.00000
  Kinetic 10512.84321 10509.26180 10513.29111    -4.15443    -8.64281     0.12410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.54894   -22.70306   -19.68609     2.99882    -1.41373     7.54528
  in kB     -14.59711   -16.12731   -13.98418     2.13023    -1.00425     5.35985
  external pressure =      -14.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.80 kB
  Total+kin.     2.377       1.544       7.490       1.104      -1.361       9.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.08662036 eV

  energy  without entropy=    -1433.02569911  energy(sigma->0) =    -1433.06631328
 
 d Force = 0.1553099E+00[ 0.341E-01, 0.277E+00]  d Energy = 0.1551707E+00 0.139E-03
 d Force = 0.4112349E+01[ 0.220E+01, 0.602E+01]  d Ewald  = 0.4113177E+01-0.827E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.2209


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.086620  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.687933 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5499: real time    0.7691
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4636.12       4562.16

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3434: real time   15.9308


--------------------------------------- Iteration   3415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0760
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6569: real time    3.6572
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8237

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2030704E+00  (-0.4494504E-02)
 number of electron     895.9999439 magnetization 
 augmentation part      199.8002922 magnetization 

  free energy =  -0.143328965559E+04  energy without entropy=  -0.143323663145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0788
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6882: real time    3.6885
       DOS:  cpu time    0.0020: real time    0.0039
    CHARGE:  cpu time    0.0586: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8180: real time    3.8674

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6615910E-02  (-0.7366575E-02)
 number of electron     895.9999439 magnetization 
 augmentation part      199.7988673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2454  2.1294  2.0714  1.7200  1.4175  1.4175  1.0173  1.0173  1.0378  1.0378
  0.8912  0.8912  0.7823  0.7823  0.6185  0.6185  0.6109  0.6109  0.4474  0.4474
  0.5199  0.3834  0.3834  0.4615  0.4615  0.2789  0.2789  0.2979  0.2979  0.3832
  0.3832  0.3836  0.3836  0.4091  0.3752

  free energy =  -0.143329627150E+04  energy without entropy=  -0.143324341459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0913
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3888: real time    3.3891
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5321: real time    3.5713

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2954868E-03  (-0.4304536E-03)
 number of electron     895.9999439 magnetization 
 augmentation part      199.7994533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2592  2.1166  2.1166  1.7984  1.4304  1.4304  1.1989  1.1008  1.1008  0.9689
  0.9689  0.9508  0.6246  0.6246  0.7224  0.7224  0.7288  0.6051  0.4437  0.4437
  0.5078  0.5078  0.3709  0.3709  0.4328  0.4328  0.2792  0.2928  0.2928  0.3962
  0.3962  0.3775  0.3775  0.4072  0.3496  0.3496

  free energy =  -0.143329656699E+04  energy without entropy=  -0.143324366648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3415(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0740
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2111: real time    2.2113
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2739: real time    2.3132

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1759228E-04  (-0.5474784E-04)
 number of electron     895.9999439 magnetization 
 augmentation part      199.7994533 magnetization 

  free energy =  -0.143329658458E+04  energy without entropy=  -0.143324377069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.89394-17295.55987-16958.39797  -179.34977  -274.17437  -208.68220
  Hartree  2473.26589  2494.94168  2734.15735  -169.73370  -283.42893  -224.98528
  E(xc)   -3990.98374 -3994.54670 -3992.18374    -0.34394     1.50351     1.97862
  Local    2498.51125  2516.95968  1936.83272   356.02198   562.99227   439.33962
  n-local -2686.46235 -2686.46235 -2686.46235     0.00000     0.00000     0.00000
  augment  1408.70105  1408.70105  1408.70105     0.00000     0.00000     0.00000
  Kinetic 10513.06420 10509.22860 10513.06852    -4.63326    -8.53976    -0.11950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.42911   -22.36940   -19.91590     1.96132    -1.64728     7.53126
  in kB     -14.51199   -15.89029   -14.14742     1.39324    -1.17016     5.34989
  external pressure =      -14.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      3.87 kB
  Total+kin.     2.611       1.879       7.117       0.317      -1.444       9.017


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29658458 eV

  energy  without entropy=    -1433.24377069  energy(sigma->0) =    -1433.27897995
 
 d Force = 0.2099410E+00[ 0.892E-01, 0.331E+00]  d Energy = 0.2099642E+00-0.232E-04
 d Force = 0.4860336E+01[ 0.299E+01, 0.673E+01]  d Ewald  = 0.4860818E+01-0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1365


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.296585  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.897897 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5416: real time    0.6333
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36843.61 KBytes
  max/ min on nodes  :       4634.86       4563.00

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3799: real time   15.8034


--------------------------------------- Iteration   3416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0724
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6924: real time    3.6927
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8234: real time    3.8562

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2589300E+00  (-0.5220847E-02)
 number of electron     895.9999466 magnetization 
 augmentation part      199.7990074 magnetization 

  free energy =  -0.143355549695E+04  energy without entropy=  -0.143350906219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0771
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6838: real time    3.6841
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.8152: real time    3.8582

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7883983E-02  (-0.8629658E-02)
 number of electron     895.9999466 magnetization 
 augmentation part      199.7963221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2508  2.1017  2.1017  1.9057  1.4964  1.3988  1.3988  1.1539  1.1539  0.9517
  0.9517  0.9219  0.7731  0.7731  0.7801  0.7801  0.6434  0.6434  0.4807  0.4807
  0.5811  0.4403  0.4403  0.3924  0.3924  0.3651  0.3651  0.2902  0.2902  0.2824
  0.4462  0.4462  0.3370  0.3370  0.3821  0.3821  0.3881  0.4118

  free energy =  -0.143356338094E+04  energy without entropy=  -0.143351710245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1375
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4562: real time    3.4575
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5913: real time    3.6906

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3747132E-03  (-0.5091931E-03)
 number of electron     895.9999466 magnetization 
 augmentation part      199.7973610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.3055  2.1794  1.9051  1.9051  1.4915  1.3796  1.3796  1.1483  1.1483  1.0042
  1.0042  0.9874  0.9100  0.9100  0.7722  0.7722  0.5290  0.5290  0.5728  0.5728
  0.4555  0.4555  0.4992  0.4992  0.3610  0.3610  0.2871  0.2871  0.3468  0.3468
  0.3140  0.3140  0.4581  0.4581  0.4462  0.3768  0.3768  0.3877  0.3877

  free energy =  -0.143356375565E+04  energy without entropy=  -0.143351750551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3416(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0860
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2239: real time    2.2241
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2873: real time    2.3386

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3047295E-04  (-0.6188493E-04)
 number of electron     895.9999466 magnetization 
 augmentation part      199.7973610 magnetization 

  free energy =  -0.143356378612E+04  energy without entropy=  -0.143351746314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0424
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.39643-17297.44760-16958.72046  -188.52197  -287.10856  -209.09899
  Hartree  2473.15530  2489.06173  2734.91315  -175.18779  -292.41163  -225.02546
  E(xc)   -3991.00713 -3994.71399 -3992.15621    -0.43591     1.55605     2.05400
  Local    2501.92290  2525.21896  1936.33091   370.20230   584.41562   439.90559
  n-local -2686.25236 -2686.25236 -2686.25236     0.00000     0.00000     0.00000
  augment  1408.62610  1408.62610  1408.62610     0.00000     0.00000     0.00000
  Kinetic 10513.21429 10508.89238 10512.68929    -5.05618    -8.25416    -0.41703
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.36882   -22.24625   -20.20106     1.00046    -1.80268     7.41811
  in kB     -14.46916   -15.80281   -14.34999     0.71069    -1.28055     5.26952
  external pressure =      -14.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      3.86 kB
  Total+kin.     2.830       2.054       6.691      -0.405      -1.464       8.838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.56378612 eV

  energy  without entropy=    -1433.51746314  energy(sigma->0) =    -1433.54834513
 
 d Force = 0.2672683E+00[ 0.147E+00, 0.388E+00]  d Energy = 0.2672015E+00 0.667E-04
 d Force = 0.5712818E+01[ 0.388E+01, 0.755E+01]  d Ewald  = 0.5712968E+01-0.151E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1221


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.563786  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.165099 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5434: real time    0.6715
    FEWALD:  cpu time    0.0087: real time    0.0141

 real space projection operators:
  total allocation   :      36837.84 KBytes
  max/ min on nodes  :       4631.91       4564.97

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4866: real time   15.9528


--------------------------------------- Iteration   3417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0849
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6795: real time    3.6798
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8543

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3181505E+00  (-0.4894845E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7957173 magnetization 

  free energy =  -0.143388190619E+04  energy without entropy=  -0.143384040115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0704
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6912: real time    3.6916
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8312: real time    3.8563

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7099258E-02  (-0.7924595E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7966895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2879  2.1331  1.9511  1.9511  1.4892  1.3317  1.3317  1.3901  1.1628  1.0076
  1.0076  0.6634  0.6634  0.7039  0.7039  0.6834  0.6834  0.4708  0.4708  0.4509
  0.4509  0.3183  0.3183  0.4175  0.4175  0.2774  0.4601  0.4601  0.3100  0.3392
  0.3392  0.4280  0.4098  0.4098  0.3453  0.3824

  free energy =  -0.143388900545E+04  energy without entropy=  -0.143384768948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0712
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4384: real time    3.4388
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5787: real time    3.6049

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3367678E-03  (-0.4734999E-03)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7955778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2869  2.1332  2.0162  2.0162  1.5279  1.3321  1.3321  1.3698  1.1628  1.0208
  1.0208  0.7329  0.7329  0.7100  0.7100  0.6596  0.6596  0.4675  0.4675  0.5167
  0.5167  0.4581  0.4581  0.3142  0.3142  0.3805  0.3805  0.2653  0.4669  0.4277
  0.4073  0.4073  0.3442  0.3442  0.3318  0.3634  0.3634

  free energy =  -0.143388934222E+04  energy without entropy=  -0.143384815112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3417(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1829: real time    2.1833
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2457: real time    2.2871

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1579157E-04  (-0.5211651E-04)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7955778 magnetization 

  free energy =  -0.143388935801E+04  energy without entropy=  -0.143384821200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.25694-17298.41232-16960.53444  -196.07520  -300.43781  -209.55905
  Hartree  2472.49205  2484.02313  2734.16049  -179.62217  -301.51472  -225.02619
  E(xc)   -3991.00407 -3994.81478 -3992.09975    -0.54509     1.60147     2.13254
  Local    2506.08813  2531.58490  1938.69388   381.74717   606.32436   440.50414
  n-local -2685.97717 -2685.97717 -2685.97717     0.00000     0.00000     0.00000
  augment  1408.58976  1408.58976  1408.58976     0.00000     0.00000     0.00000
  Kinetic 10513.31402 10508.28758 10512.22986    -5.34891    -7.78487    -0.74157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.38572   -22.35038   -20.56886     0.15581    -1.81157     7.30987
  in kB     -14.48116   -15.87678   -14.61126     0.11068    -1.28686     5.19262
  external pressure =      -14.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.76 kB
  Total+kin.     3.016       2.054       6.199      -1.037      -1.375       8.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88935801 eV

  energy  without entropy=    -1433.84821200  energy(sigma->0) =    -1433.87564267
 
 d Force = 0.3256553E+00[ 0.205E+00, 0.446E+00]  d Energy = 0.3255719E+00 0.834E-04
 d Force = 0.6638780E+01[ 0.483E+01, 0.845E+01]  d Ewald  = 0.6638648E+01 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.889358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.490671 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5343: real time    0.7193
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36836.02 KBytes
  max/ min on nodes  :       4632.89       4565.95

    ORTHCH:  cpu time    0.2511: real time    0.2511
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4230: real time   15.8577


--------------------------------------- Iteration   3418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0694
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7168: real time    3.7172
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8502: real time    3.8792

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3750040E+00  (-0.5232359E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7955693 magnetization 

  free energy =  -0.143426434617E+04  energy without entropy=  -0.143422808690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0838
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.6669: real time    3.6673
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8132: real time    3.8484

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7483255E-02  (-0.8348343E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7898670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.2644  2.1524  2.0152  2.0152  1.5636  1.3897  1.3003  1.3003  1.1707  1.0792
  1.0792  0.8911  0.8911  0.7350  0.7350  0.7506  0.6221  0.6221  0.6852  0.4890
  0.4890  0.4285  0.4285  0.3994  0.3994  0.3173  0.3173  0.2598  0.3034  0.3344
  0.3344  0.3371  0.4645  0.4078  0.4078  0.4218  0.4218  0.4124  0.4124

  free energy =  -0.143427182943E+04  energy without entropy=  -0.143423561180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1313
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.4112: real time    3.4116
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5437: real time    3.6387

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3379023E-03  (-0.4784172E-03)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7912349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.2913  2.0315  1.9525  1.9525  1.3275  1.3275  1.3323  1.1733  1.0892  1.0892
  0.8417  0.8417  0.7475  0.7475  0.8648  0.5114  0.5114  0.5816  0.5406  0.4194
  0.4194  0.4177  0.4177  0.3100  0.3100  0.3508  0.3508  0.3064  0.3064  0.4783
  0.4783  0.4438  0.4438  0.3756  0.3905

  free energy =  -0.143427216733E+04  energy without entropy=  -0.143423585192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3418(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0849
    SETDIJ:  cpu time    0.0246: real time    0.0262
     EDDAV:  cpu time    2.2760: real time    2.2762
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3390: real time    2.3891

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2958495E-04  (-0.6784374E-04)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7912349 magnetization 

  free energy =  -0.143427219692E+04  energy without entropy=  -0.143423585138E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0648: real time    0.0652
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.45927-17298.62598-16963.72472  -201.97205  -314.08008  -210.10565
  Hartree  2471.74692  2479.49346  2732.04518  -182.89739  -310.67939  -224.81794
  E(xc)   -3990.97078 -3994.85677 -3992.02180    -0.66499     1.62975     2.20261
  Local    2510.43613  2536.48910  1943.58774   390.51382   628.54584   440.89572
  n-local -2685.51892 -2685.51892 -2685.51892     0.00000     0.00000     0.00000
  augment  1408.57968  1408.57968  1408.57968     0.00000     0.00000     0.00000
  Kinetic 10513.23763 10507.40726 10511.63379    -5.51713    -7.12434    -1.04624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.58009   -22.66365   -21.05051    -0.53775    -1.70821     7.12849
  in kB     -14.61924   -16.09931   -14.95341    -0.38199    -1.21344     5.06378
  external pressure =      -15.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.54 kB
  Total+kin.     3.090       1.893       5.626      -1.553      -1.209       8.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.27219692 eV

  energy  without entropy=    -1434.23585138  energy(sigma->0) =    -1434.26008174
 
 d Force = 0.3829345E+00[ 0.262E+00, 0.504E+00]  d Energy = 0.3828389E+00 0.956E-04
 d Force = 0.7606718E+01[ 0.582E+01, 0.939E+01]  d Ewald  = 0.7606321E+01 0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.272197  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.873509 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5393: real time    0.6077
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36846.70 KBytes
  max/ min on nodes  :       4636.83       4567.22

    ORTHCH:  cpu time    0.2649: real time    0.2649
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5434: real time   15.9087


--------------------------------------- Iteration   3419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0729
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7502: real time    3.7506
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8839: real time    3.9154

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4297014E+00  (-0.4474410E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.7875520 magnetization 

  free energy =  -0.143470186877E+04  energy without entropy=  -0.143467182114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0937
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.6452: real time    3.6456
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8352

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7184956E-02  (-0.7973613E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7842176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.3521  2.0383  1.9409  1.9409  1.3333  1.3333  1.3924  1.2573  1.1786  1.1786
  0.7910  0.7910  0.8593  0.8593  0.8002  0.5573  0.5573  0.6193  0.6193  0.4584
  0.4584  0.3352  0.3352  0.3958  0.3958  0.2716  0.4989  0.4989  0.3036  0.3397
  0.3397  0.4204  0.4204  0.3809  0.4212  0.4212  0.4216

  free energy =  -0.143470905373E+04  energy without entropy=  -0.143467917796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0711
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.3909: real time    3.3913
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5348: real time    3.5600

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3010309E-03  (-0.4461362E-03)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7866088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.3532  2.0215  2.0215  2.0412  1.3410  1.3410  1.3849  1.3038  1.1922  1.1922
  0.8819  0.8819  0.7747  0.7747  0.7817  0.6003  0.6003  0.5953  0.5131  0.5131
  0.4306  0.4306  0.5016  0.5016  0.3609  0.3609  0.4875  0.4875  0.2931  0.2931
  0.2931  0.4130  0.4130  0.3295  0.3901  0.3901  0.3812  0.4375

  free energy =  -0.143470935476E+04  energy without entropy=  -0.143467936365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3419(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0800
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1049: real time    2.1054
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1697: real time    2.2134

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1457148E-04  (-0.4847789E-04)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7866088 magnetization 

  free energy =  -0.143470936933E+04  energy without entropy=  -0.143467938729E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.2013: real time    0.2014
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0426: real time    0.0428
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.96991-17298.25351-16968.17027  -206.20456  -327.95080  -210.77117
  Hartree  2470.51357  2475.55992  2728.93340  -185.56840  -319.94631  -224.29202
  E(xc)   -3990.90301 -3994.82723 -3991.90723    -0.79649     1.64504     2.26500
  Local    2515.45094  2540.09982  1950.61285   397.11197   651.10303   441.03954
  n-local -2684.93601 -2684.93601 -2684.93601     0.00000     0.00000     0.00000
  augment  1408.60870  1408.60870  1408.60870     0.00000     0.00000     0.00000
  Kinetic 10512.96882 10506.26180 10510.88559    -5.54312    -6.30116    -1.31628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.89838   -23.11799   -21.60445    -1.00061    -1.45021     6.92508
  in kB     -14.84534   -16.42206   -15.34690    -0.71079    -1.03017     4.91928
  external pressure =      -15.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      3.24 kB
  Total+kin.     3.083       1.617       5.005      -1.900      -0.940       8.092


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.70936933 eV

  energy  without entropy=    -1434.67938729  energy(sigma->0) =    -1434.69937532
 
 d Force = 0.4371006E+00[ 0.315E+00, 0.559E+00]  d Energy = 0.4371724E+00-0.718E-04
 d Force = 0.8583739E+01[ 0.682E+01, 0.104E+02]  d Ewald  = 0.8583185E+01 0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1312


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.709369  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.310682 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5356: real time    0.6413
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4637.11       4572.28

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3595: real time   15.7256


--------------------------------------- Iteration   3420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0749
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7042: real time    3.7046
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0618
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8393: real time    3.8730

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4789546E+00  (-0.4623279E-02)
 number of electron     895.9999984 magnetization 
 augmentation part      199.7833604 magnetization 

  free energy =  -0.143518830937E+04  energy without entropy=  -0.143516719863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0687
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6413: real time    3.6417
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7752: real time    3.8068

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7332168E-02  (-0.8127933E-02)
 number of electron     895.9999984 magnetization 
 augmentation part      199.7752928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1537  2.1537  1.8252  1.8252  1.2431  1.2431  1.3233  1.3017  0.8309  0.8309
  0.9397  0.9397  0.8433  0.8433  0.8451  0.5416  0.5416  0.4858  0.4858  0.5558
  0.3399  0.3399  0.2917  0.2917  0.2931  0.4164  0.4164  0.3602  0.3602  0.4312
  0.4312  0.3875  0.4474  0.4356  0.4156

  free energy =  -0.143519564153E+04  energy without entropy=  -0.143517470387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0681
    SETDIJ:  cpu time    0.0247: real time    0.0254
     EDDAV:  cpu time    3.4129: real time    3.4167
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5438: real time    3.5807

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2739275E-03  (-0.4920906E-03)
 number of electron     895.9999984 magnetization 
 augmentation part      199.7785463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.2294  2.1415  1.8219  1.8219  1.3059  1.3059  1.2949  1.2080  1.1093  0.9670
  0.9670  0.8119  0.8119  0.8515  0.7987  0.5334  0.5334  0.5118  0.5118  0.5594
  0.3398  0.3398  0.4828  0.4828  0.4129  0.4129  0.2926  0.2926  0.3660  0.3660
  0.2997  0.3501  0.4411  0.4411  0.4168  0.4168

  free energy =  -0.143519591546E+04  energy without entropy=  -0.143517520561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3420(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0769
    SETDIJ:  cpu time    0.0242: real time    0.0253
     EDDAV:  cpu time    2.2864: real time    2.2867
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.3914

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1700823E-04  (-0.6027577E-04)
 number of electron     895.9999984 magnetization 
 augmentation part      199.7785463 magnetization 

  free energy =  -0.143519593247E+04  energy without entropy=  -0.143517516350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17281.73559-17297.44679-16973.74404  -208.79616  -341.96282  -211.57509
  Hartree  2469.06841  2472.08465  2724.72686  -187.23721  -329.26650  -223.60483
  E(xc)   -3990.80756 -3994.74089 -3991.77075    -0.93105     1.64554     2.31423
  Local    2520.72025  2542.57916  1959.65991   401.19736   673.83457   441.09900
  n-local -2684.16782 -2684.16782 -2684.16782     0.00000     0.00000     0.00000
  augment  1408.62950  1408.62950  1408.62950     0.00000     0.00000     0.00000
  Kinetic 10512.40118 10504.87854 10509.96072    -5.44978    -5.33316    -1.53875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.52310   -23.81512   -22.33709    -1.21684    -1.08237     6.69456
  in kB     -15.28911   -16.91726   -15.86734    -0.86439    -0.76887     4.75553
  external pressure =      -16.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      2.76 kB
  Total+kin.     2.860       1.154       4.269      -2.068      -0.604       7.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.19593247 eV

  energy  without entropy=    -1435.17516350  energy(sigma->0) =    -1435.18900948
 
 d Force = 0.4865819E+00[ 0.363E+00, 0.610E+00]  d Energy = 0.4865631E+00 0.187E-04
 d Force = 0.9533545E+01[ 0.777E+01, 0.113E+02]  d Ewald  = 0.9532880E+01 0.665E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.195932  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.797245 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5395: real time    0.6140
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4635.98       4572.98

    ORTHCH:  cpu time    0.2527: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4693: real time   15.7998


--------------------------------------- Iteration   3421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0937
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7289: real time    3.7298
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8611: real time    3.9155

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5207382E+00  (-0.5137833E-02)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7688294 magnetization 

  free energy =  -0.143571665368E+04  energy without entropy=  -0.143570808885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0773
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6460: real time    3.6464
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7773: real time    3.8199

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7705642E-02  (-0.8414691E-02)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7667518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.2001  2.2001  1.8295  1.8295  1.4434  1.4434  1.3478  1.1993  1.1273  1.1273
  0.8675  0.8675  0.8522  0.7568  0.7568  0.5734  0.5734  0.6960  0.5263  0.5263
  0.3806  0.3806  0.4635  0.4635  0.3588  0.3588  0.2974  0.2974  0.3177  0.3177
  0.3294  0.4232  0.4232  0.5067  0.5050  0.4085  0.4085  0.4254

  free energy =  -0.143572435932E+04  energy without entropy=  -0.143571561857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0623: real time    0.0941
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.4474: real time    3.4478
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0636: real time    0.0638
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6088: real time    3.6415

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3619250E-03  (-0.4747713E-03)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7672620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2077  2.2077  1.8560  1.8560  1.4268  1.4268  1.3039  1.2279  1.1523  1.1523
  0.9163  0.9163  0.9501  0.6990  0.6990  0.7761  0.7761  0.5566  0.5566  0.3206
  0.3206  0.5112  0.5112  0.3902  0.3902  0.4533  0.4533  0.2965  0.2965  0.5129
  0.3287  0.3287  0.4124  0.4124  0.4876  0.4441  0.4184  0.4184  0.3581

  free energy =  -0.143572472125E+04  energy without entropy=  -0.143571616564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3421(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0898
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2618: real time    2.2621
       DOS:  cpu time    0.0020: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time    2.3271: real time    2.3836

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2432556E-04  (-0.5559756E-04)
 number of electron     895.9999982 magnetization 
 augmentation part      199.7672620 magnetization 

  free energy =  -0.143572474557E+04  energy without entropy=  -0.143571612227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17286.68102-17296.34446-16980.31564  -209.80150  -356.03083  -212.52338
  Hartree  2467.59426  2469.43268  2719.02739  -188.10011  -338.89369  -222.82435
  E(xc)   -3990.67595 -3994.59475 -3991.60440    -1.06238     1.63346     2.34431
  Local    2526.06904  2543.74217  1971.06629   403.06932   696.98433   441.12141
  n-local -2683.24466 -2683.24466 -2683.24466     0.00000     0.00000     0.00000
  augment  1408.66329  1408.66329  1408.66329     0.00000     0.00000     0.00000
  Kinetic 10511.52466 10503.32569 10508.84873    -5.29450    -4.24329    -1.66890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.38186   -24.65152   -23.19049    -1.18917    -0.55001     6.44908
  in kB     -15.89914   -17.51141   -16.47356    -0.84474    -0.39071     4.58116
  external pressure =      -16.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      2.17 kB
  Total+kin.     2.465       0.579       3.461      -2.060      -0.166       7.426


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.72474557 eV

  energy  without entropy=    -1435.71612227  energy(sigma->0) =    -1435.72187114
 
 d Force = 0.5289162E+00[ 0.403E+00, 0.655E+00]  d Energy = 0.5288131E+00 0.103E-03
 d Force = 0.1041565E+02[ 0.865E+01, 0.122E+02]  d Ewald  = 0.1041498E+02 0.676E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1477


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9933
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.724746  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.326058 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5348: real time    0.6263
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4635.56       4570.88

    ORTHCH:  cpu time    0.2537: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5319: real time   15.9600


--------------------------------------- Iteration   3422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0861
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.7283: real time    3.7286
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8574: real time    3.9050

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5550096E+00  (-0.3945509E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.7576901 magnetization 

  free energy =  -0.143627973083E+04  energy without entropy=  -0.143628565211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0738
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6627: real time    3.6633
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7973: real time    3.8309

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6709506E-02  (-0.7410015E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7548992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1704  2.1704  1.8801  1.8801  1.6005  1.3497  1.3497  1.1522  1.1522  1.1129
  0.7143  0.7143  0.7588  0.7588  0.8278  0.5803  0.5803  0.6159  0.5147  0.5147
  0.4092  0.4092  0.3470  0.3470  0.4609  0.4609  0.3351  0.3351  0.3132  0.3132
  0.3231  0.4030  0.4030  0.4310  0.4015  0.4015

  free energy =  -0.143628644034E+04  energy without entropy=  -0.143629187883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0829
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4477: real time    3.4480
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5997: real time    3.6250

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3055234E-03  (-0.4156739E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7550379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1905  2.1905  1.8602  1.8602  1.6679  1.3466  1.3466  1.1534  1.1534  1.1484
  0.8650  0.7752  0.7752  0.6261  0.6261  0.6648  0.6648  0.5685  0.5685  0.6134
  0.3409  0.3409  0.4107  0.4107  0.2929  0.2929  0.4836  0.4836  0.4682  0.4682
  0.3480  0.3480  0.3511  0.3511  0.3965  0.4023  0.4023

  free energy =  -0.143628674586E+04  energy without entropy=  -0.143629255887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3422(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0762
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    2.1937: real time    2.1939
       DOS:  cpu time    0.0019: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.2601: real time    2.3006

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1948827E-04  (-0.4304698E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7550379 magnetization 

  free energy =  -0.143628676535E+04  energy without entropy=  -0.143629243122E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.2055: real time    0.2055
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.70632-17295.07122-16987.75623  -209.30143  -370.07027  -213.60970
  Hartree  2465.77441  2467.13884  2712.46440  -187.98349  -348.35025  -222.05377
  E(xc)   -3990.49507 -3994.38815 -3991.40809    -1.19076     1.60886     2.35541
  Local    2531.71158  2544.16814  1984.06480   402.58173   719.97807   441.23968
  n-local -2682.19406 -2682.19406 -2682.19406     0.00000     0.00000     0.00000
  augment  1408.73412  1408.73412  1408.73412     0.00000     0.00000     0.00000
  Kinetic 10510.31826 10501.67737 10507.59029    -5.09770    -3.09316    -1.71940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.48855   -25.56643   -24.13624    -0.99164     0.07325     6.21223
  in kB     -16.68528   -18.16132   -17.14538    -0.70442     0.05203     4.41291
  external pressure =      -17.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =      1.47 kB
  Total+kin.     1.882      -0.064       2.606      -1.930       0.321       7.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.28676535 eV

  energy  without entropy=    -1436.29243122  energy(sigma->0) =    -1436.28865397
 
 d Force = 0.5620530E+00[ 0.434E+00, 0.690E+00]  d Energy = 0.5620198E+00 0.332E-04
 d Force = 0.1119329E+02[ 0.942E+01, 0.130E+02]  d Ewald  = 0.1119268E+02 0.616E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1425


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.286765  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.888078 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.6482
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4638.94       4573.69

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.4594: real time   15.8518


--------------------------------------- Iteration   3423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1024
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.7234: real time    3.7238
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8526: real time    3.9179

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5779210E+00  (-0.3928693E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.7450096 magnetization 

  free energy =  -0.143686466686E+04  energy without entropy=  -0.143688483952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0805
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6220: real time    3.6235
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7548: real time    3.8010

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6921464E-02  (-0.7586883E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.7409279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2140  2.2004  1.8502  1.8502  1.6693  1.5992  1.3241  1.3241  1.1536  1.1536
  0.7921  0.7921  0.8432  0.8432  0.6331  0.6331  0.7514  0.7514  0.5831  0.5831
  0.2809  0.2809  0.4997  0.4997  0.3704  0.3704  0.3929  0.3929  0.4706  0.4706
  0.3298  0.3298  0.3357  0.4034  0.4034  0.4252  0.3988  0.3988  0.4024

  free energy =  -0.143687158833E+04  energy without entropy=  -0.143689195433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0650
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3555: real time    3.3560
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4964: real time    3.5167

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2747136E-03  (-0.4027701E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.7407502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2021  2.2021  1.6312  1.6312  1.6546  1.6546  1.2852  1.2852  1.1730  0.9204
  0.8242  0.8242  0.5926  0.5926  0.6770  0.6770  0.5147  0.5147  0.6350  0.3001
  0.3001  0.5870  0.5870  0.3160  0.3160  0.4136  0.4136  0.4378  0.4378  0.4680
  0.3494  0.3494  0.4277  0.4027  0.3826

  free energy =  -0.143687186304E+04  energy without entropy=  -0.143689223648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3423(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0860
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1567: real time    2.1570
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2231: real time    2.2711

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2544148E-04  (-0.4263456E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.7407502 magnetization 

  free energy =  -0.143687188848E+04  energy without entropy=  -0.143689242472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0064: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.68883-17293.73435-16995.94088  -207.40110  -383.99965  -214.81498
  Hartree  2464.07769  2465.07130  2705.01428  -187.13500  -357.72784  -220.96500
  E(xc)   -3990.27504 -3994.12975 -3991.18461    -1.30842     1.57967     2.34949
  Local    2537.01912  2544.08864  1998.57690   400.11094   742.86434   441.12455
  n-local -2681.02700 -2681.02700 -2681.02700     0.00000     0.00000     0.00000
  augment  1408.82410  1408.82410  1408.82410     0.00000     0.00000     0.00000
  Kinetic 10508.82322 10499.97334 10506.17771    -4.91278    -1.94675    -1.69383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.87822   -26.56520   -25.19098    -0.64637     0.76976     6.00023
  in kB     -17.67245   -18.87081   -17.89462    -0.45915     0.54681     4.26231
  external pressure =      -18.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =      0.67 kB
  Total+kin.     1.081      -0.778       1.694      -1.695       0.844       6.754


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.87188848 eV

  energy  without entropy=    -1436.89242472  energy(sigma->0) =    -1436.87873390
 
 d Force = 0.5852044E+00[ 0.455E+00, 0.716E+00]  d Energy = 0.5851231E+00 0.813E-04
 d Force = 0.1183128E+02[ 0.100E+02, 0.136E+02]  d Ewald  = 0.1183074E+02 0.539E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1656


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9926
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.871888  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.473201 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5225: real time    0.6501
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4635.98       4573.97

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.2832: real time   15.7572


--------------------------------------- Iteration   3424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0757
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.7068: real time    3.7072
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8367: real time    3.8759

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5899931E+00  (-0.4401947E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7309154 magnetization 

  free energy =  -0.143746185616E+04  energy without entropy=  -0.143749565197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0873
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6384: real time    3.6439
       DOS:  cpu time    0.0022: real time    0.0037
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8263

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7108553E-02  (-0.7713446E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7251159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.1696  2.1696  1.9023  1.9023  1.4192  1.4192  1.4383  1.4383  1.0262  0.9148
  0.9148  0.9748  0.7172  0.7172  0.6228  0.6228  0.7176  0.7176  0.5320  0.5320
  0.3132  0.3132  0.5754  0.3975  0.3975  0.3192  0.3192  0.4449  0.4449  0.4655
  0.4655  0.3340  0.3529  0.3856  0.3856  0.4095  0.4461

  free energy =  -0.143746896471E+04  energy without entropy=  -0.143750285439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0723
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3822: real time    3.3826
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0634
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5227: real time    3.5530

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3114539E-03  (-0.4052142E-03)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7262568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.1472  2.1472  1.9478  1.9478  1.4764  1.4764  1.4028  1.4028  1.0604  1.0604
  0.9078  0.9078  0.7427  0.7427  0.6372  0.6372  0.7871  0.7871  0.5376  0.5376
  0.3042  0.3042  0.5427  0.5427  0.4083  0.4083  0.3139  0.3139  0.4023  0.4023
  0.4417  0.4417  0.3383  0.3728  0.3728  0.3675  0.4130  0.4471

  free energy =  -0.143746927617E+04  energy without entropy=  -0.143750296458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3424(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0691
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.1110: real time    2.1113
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1745: real time    2.2076

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2578508E-04  (-0.4009199E-04)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7262568 magnetization 

  free energy =  -0.143746930195E+04  energy without entropy=  -0.143750301772E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5609: real time    0.5610
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0032
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.48626-17292.42375-17004.75137  -204.22360  -397.74067  -216.10788
  Hartree  2462.24506  2463.51515  2696.76962  -185.41524  -366.88059  -219.89683
  E(xc)   -3990.01710 -3993.82386 -3990.93768    -1.41501     1.54946     2.32446
  Local    2542.16412  2543.32471  2014.43488   395.60615   765.42759   441.08636
  n-local -2679.74668 -2679.74668 -2679.74668     0.00000     0.00000     0.00000
  augment  1408.93791  1408.93791  1408.93791     0.00000     0.00000     0.00000
  Kinetic 10507.09847 10498.24118 10504.60683    -4.73959    -0.85862    -1.58997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.43596   -27.60682   -26.31798    -0.18729     1.49717     5.81614
  in kB     -18.77900   -19.61073   -18.69519    -0.13304     1.06353     4.13155
  external pressure =      -19.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -0.21 kB
  Total+kin.     0.141      -1.532       0.754      -1.378       1.372       6.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.46930195 eV

  energy  without entropy=    -1437.50301772  energy(sigma->0) =    -1437.48054054
 
 d Force = 0.5975053E+00[ 0.465E+00, 0.730E+00]  d Energy = 0.5974135E+00 0.918E-04
 d Force = 0.1229793E+02[ 0.105E+02, 0.141E+02]  d Ewald  = 0.1229751E+02 0.425E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1699


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9925
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.469302  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.070615 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5249: real time    0.6386
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4634.30       4573.12

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time   15.2653: real time   15.6922


--------------------------------------- Iteration   3425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.7114: real time    3.7118
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8693

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5908141E+00  (-0.4233550E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.7145839 magnetization 

  free energy =  -0.143806009030E+04  energy without entropy=  -0.143810410405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6195: real time    3.6199
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7575: real time    3.7859

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7101056E-02  (-0.7702193E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.7103408 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.1487  2.1487  2.0186  1.8293  1.4822  1.3404  1.3404  1.2974  1.2974  0.8061
  0.8061  0.8301  0.8301  0.7083  0.7083  0.5520  0.5520  0.6065  0.6065  0.3177
  0.3177  0.4638  0.4638  0.2956  0.2956  0.4114  0.4114  0.5067  0.3620  0.3620
  0.4253  0.4253  0.3854  0.3854  0.4123

  free energy =  -0.143806719136E+04  energy without entropy=  -0.143811099221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0669
    SETDIJ:  cpu time    0.0246: real time    0.0258
     EDDAV:  cpu time    3.3986: real time    3.3992
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5341: real time    3.5605

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3200954E-03  (-0.4041163E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.7094203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.2171  2.2171  1.9623  1.8320  1.5136  1.3906  1.3906  1.3145  1.3145  0.8222
  0.8222  0.8341  0.8341  0.7147  0.7147  0.5414  0.5414  0.6142  0.6142  0.4493
  0.4493  0.3183  0.3183  0.2842  0.2842  0.3946  0.3946  0.3757  0.3757  0.3898
  0.3898  0.4517  0.4517  0.4225  0.4605  0.4605

  free energy =  -0.143806751145E+04  energy without entropy=  -0.143811153531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3425(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0843
    SETDIJ:  cpu time    0.0249: real time    0.0254
     EDDAV:  cpu time    2.1117: real time    2.1119
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1876: real time    2.2229

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2155943E-04  (-0.3878546E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.7094203 magnetization 

  free energy =  -0.143806753301E+04  energy without entropy=  -0.143811142519E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5703: real time    0.5706
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.94002-17291.20779-17014.08024  -199.90435  -411.21831  -217.44784
  Hartree  2460.62957  2462.18592  2687.96228  -183.01451  -375.91873  -218.62371
  E(xc)   -3989.73162 -3993.48449 -3990.68203    -1.50682     1.52185     2.28183
  Local    2546.68334  2542.25856  2031.31293   389.37599   787.70935   440.89788
  n-local -2678.41184 -2678.41184 -2678.41184     0.00000     0.00000     0.00000
  augment  1409.06152  1409.06152  1409.06152     0.00000     0.00000     0.00000
  Kinetic 10505.18666 10496.48251 10502.89256    -4.60393     0.11438    -1.44094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.15387   -28.74708   -27.57629     0.34638     2.20854     5.66721
  in kB     -19.99933   -20.42072   -19.58905     0.24605     1.56886     4.02575
  external pressure =      -20.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -1.19 kB
  Total+kin.    -0.936      -2.365      -0.258      -1.007       1.875       6.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.06753301 eV

  energy  without entropy=    -1438.11142519  energy(sigma->0) =    -1438.08216374
 
 d Force = 0.5985234E+00[ 0.463E+00, 0.734E+00]  d Energy = 0.5982311E+00 0.292E-03
 d Force = 0.1256666E+02[ 0.107E+02, 0.144E+02]  d Ewald  = 0.1256633E+02 0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9925
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.067533  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.668846 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5373: real time    0.6416
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4632.47       4570.17

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
     LOOP+:  cpu time   15.2964: real time   15.6543


--------------------------------------- Iteration   3426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0656
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8397: real time    3.8694

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5797462E+00  (-0.4320516E-02)
 number of electron     895.9999977 magnetization 
 augmentation part      199.6969804 magnetization 

  free energy =  -0.143864725761E+04  energy without entropy=  -0.143869669280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0803
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6511: real time    3.6515
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7903: real time    3.8245

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7634001E-02  (-0.8203575E-02)
 number of electron     895.9999977 magnetization 
 augmentation part      199.6924739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.2097  2.2097  1.9591  1.8622  1.4855  1.4855  1.4884  1.3006  1.3006  1.0650
  1.0650  0.7471  0.7471  0.7827  0.7827  0.7189  0.5309  0.5309  0.3156  0.3156
  0.4745  0.4745  0.2789  0.2789  0.5774  0.5052  0.5052  0.4214  0.4214  0.3773
  0.3773  0.3642  0.3642  0.4810  0.4810  0.3766  0.4186  0.4392

  free energy =  -0.143865489161E+04  energy without entropy=  -0.143870437978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0699
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3893: real time    3.3898
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5235: real time    3.5534

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3213268E-03  (-0.4049261E-03)
 number of electron     895.9999977 magnetization 
 augmentation part      199.6924302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1632  2.1632  2.0410  1.8620  1.4880  1.4880  1.3121  1.3121  1.3361  1.2645
  1.2235  0.7433  0.7433  0.8504  0.7565  0.4822  0.4822  0.6845  0.6845  0.6127
  0.3127  0.3127  0.4124  0.4124  0.2672  0.5033  0.5033  0.3666  0.3666  0.4794
  0.4794  0.3362  0.3362  0.3661  0.3661  0.4294  0.4294  0.4237  0.4571

  free energy =  -0.143865521293E+04  energy without entropy=  -0.143870485141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3426(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0659
    SETDIJ:  cpu time    0.0258: real time    0.0266
     EDDAV:  cpu time    2.1782: real time    2.1784
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2509: real time    2.2729

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3033160E-04  (-0.3890866E-04)
 number of electron     895.9999977 magnetization 
 augmentation part      199.6924302 magnetization 

  free energy =  -0.143865524327E+04  energy without entropy=  -0.143870488502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5655: real time    0.5658
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.88212-17290.13323-17023.82999  -194.58649  -424.36271  -218.78610
  Hartree  2459.34967  2461.15032  2678.32116  -179.81930  -384.63459  -217.25250
  E(xc)   -3989.42297 -3993.11219 -3990.41915    -1.58540     1.49914     2.22303
  Local    2550.28879  2540.90004  2049.42429   381.38394   809.42340   440.63034
  n-local -2677.06314 -2677.06314 -2677.06314     0.00000     0.00000     0.00000
  augment  1409.19527  1409.19527  1409.19527     0.00000     0.00000     0.00000
  Kinetic 10503.19572 10494.71073 10501.09327    -4.49225     0.93773    -1.25954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.97026   -29.98368   -28.90978     0.90050     2.86296     5.55522
  in kB     -21.28962   -21.29915   -20.53630     0.63968     2.03373     3.94619
  external pressure =      -21.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -2.23 kB
  Total+kin.    -2.106      -3.272      -1.301      -0.617       2.325       5.905


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.65524327 eV

  energy  without entropy=    -1438.70488502  energy(sigma->0) =    -1438.67179052
 
 d Force = 0.5880922E+00[ 0.451E+00, 0.725E+00]  d Energy = 0.5877103E+00 0.382E-03
 d Force = 0.1261773E+02[ 0.107E+02, 0.145E+02]  d Ewald  = 0.1261744E+02 0.288E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1206


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9926
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.655243  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.256556 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5275: real time    0.7226
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4635.56       4571.16

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.3528: real time   15.7805


--------------------------------------- Iteration   3427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0880
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7349: real time    3.7352
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8620: real time    3.9132

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5592473E+00  (-0.3772808E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.6794300 magnetization 

  free energy =  -0.143921446020E+04  energy without entropy=  -0.143926475860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0690
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6359: real time    3.6362
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0612
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7661: real time    3.8016

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6797054E-02  (-0.7367429E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.6738443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.2482  2.1236  2.1236  1.7811  1.5895  1.5895  1.2398  1.2398  1.0826  1.0826
  1.0068  0.7848  0.6911  0.6911  0.5189  0.5189  0.6683  0.6683  0.5488  0.5488
  0.3404  0.3404  0.4566  0.4566  0.2903  0.2903  0.4326  0.4326  0.3324  0.3324
  0.4716  0.3634  0.3634  0.4229  0.4229  0.4015

  free energy =  -0.143922125725E+04  energy without entropy=  -0.143927168967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3852: real time    3.3857
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5258: real time    3.5486

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2945399E-03  (-0.3748326E-03)
 number of electron     895.9999868 magnetization 
 augmentation part      199.6749100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.2484  2.1285  2.1285  1.7785  1.6032  1.6032  1.2434  1.2434  1.0742  1.0742
  1.0340  0.7256  0.7256  0.7499  0.7499  0.5173  0.5173  0.5461  0.5461  0.5932
  0.5932  0.3355  0.3355  0.2794  0.2794  0.4334  0.4334  0.3259  0.3259  0.4250
  0.4250  0.4697  0.4134  0.4134  0.3617  0.3617  0.4186

  free energy =  -0.143922155179E+04  energy without entropy=  -0.143927179495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3427(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1601: real time    2.1607
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2325: real time    2.2526

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2302155E-04  (-0.3573338E-04)
 number of electron     895.9999868 magnetization 
 augmentation part      199.6749100 magnetization 

  free energy =  -0.143922157481E+04  energy without entropy=  -0.143927180769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17313.14283-17289.22258-17033.91865  -188.41243  -437.10696  -220.07035
  Hartree  2458.16670  2460.51735  2668.34879  -175.95862  -392.99100  -215.93183
  E(xc)   -3989.09910 -3992.71521 -3990.15494    -1.64972     1.48474     2.14668
  Local    2553.08185  2539.20252  2068.20279   371.86304   830.48135   440.42264
  n-local -2675.71110 -2675.71110 -2675.71110     0.00000     0.00000     0.00000
  augment  1409.33426  1409.33426  1409.33426     0.00000     0.00000     0.00000
  Kinetic 10501.20019 10492.93298 10499.24967    -4.39311     1.58269    -1.06802
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.80151   -31.29326   -30.28066     1.44915     3.45083     5.49913
  in kB     -22.59046   -22.22942   -21.51012     1.02942     2.45132     3.90635
  external pressure =      -22.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -3.30 kB
  Total+kin.    -3.311      -4.237      -2.348      -0.227       2.719       5.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.22157481 eV

  energy  without entropy=    -1439.27180769  energy(sigma->0) =    -1439.23831910
 
 d Force = 0.5667521E+00[ 0.428E+00, 0.706E+00]  d Energy = 0.5663315E+00 0.421E-03
 d Force = 0.1243930E+02[ 0.105E+02, 0.144E+02]  d Ewald  = 0.1243900E+02 0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.221575  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.822887 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5219: real time    0.6390
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4630.78       4574.81

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.3286: real time   15.6698


--------------------------------------- Iteration   3428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1045
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7520: real time    3.7526
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8805: real time    3.9490

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5291240E+00  (-0.2731490E-02)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6615366 magnetization 

  free energy =  -0.143975067578E+04  energy without entropy=  -0.143979636215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0773
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6084: real time    3.6094
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0079: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time    3.7567: real time    3.7893

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5735901E-02  (-0.6294922E-02)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6607707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2569  2.1278  2.1278  1.7397  1.6694  1.6694  1.2883  1.2883  1.0941  1.0941
  0.9881  0.8523  0.8523  0.5509  0.5509  0.7569  0.7189  0.7189  0.6744  0.5754
  0.5754  0.2540  0.3368  0.3368  0.3164  0.3164  0.3386  0.3386  0.4566  0.4566
  0.4230  0.4230  0.3761  0.3761  0.4077  0.4077  0.4609  0.4609  0.4520

  free energy =  -0.143975641168E+04  energy without entropy=  -0.143980220269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0716
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4453: real time    3.4462
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5771: real time    3.6115

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2416584E-03  (-0.3259493E-03)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6594513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.1418  2.1418  1.9455  1.6262  1.6262  1.2170  1.2170  1.0715  1.0715  0.9215
  0.9215  0.8196  0.8196  0.7931  0.5884  0.5884  0.6611  0.6611  0.3168  0.3168
  0.2756  0.4627  0.4627  0.4070  0.4070  0.4879  0.4879  0.3621  0.3621  0.3207
  0.4622  0.3992  0.3992  0.3827  0.3827

  free energy =  -0.143975665334E+04  energy without entropy=  -0.143980242096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3428(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0693
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.0947: real time    2.0950
       DOS:  cpu time    0.0021: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.1689: real time    2.1937

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1936361E-04  (-0.3146028E-04)
 number of electron     895.9999727 magnetization 
 augmentation part      199.6594513 magnetization 

  free energy =  -0.143975667270E+04  energy without entropy=  -0.143980246735E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1944: real time    0.1944
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0432
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.55860-17288.47442-17044.27643  -181.52227  -449.38753  -221.24743
  Hartree  2457.65541  2460.19075  2657.90160  -171.44214  -400.87852  -214.47991
  E(xc)   -3988.75674 -3992.28868 -3989.88371    -1.69926     1.47844     2.05324
  Local    2554.43151  2537.36251  2087.83407   360.91404   850.65117   440.02591
  n-local -2674.45320 -2674.45320 -2674.45320     0.00000     0.00000     0.00000
  augment  1409.51239  1409.51239  1409.51239     0.00000     0.00000     0.00000
  Kinetic 10499.28895 10491.18025 10497.43697    -4.30611     2.06142    -0.87269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.51175   -32.60188   -31.55978     1.94425     3.92498     5.47911
  in kB     -23.80535   -23.15901   -22.41875     1.38111     2.78814     3.89213
  external pressure =      -23.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -4.32 kB
  Total+kin.    -4.454      -5.205      -3.311       0.134       3.025       5.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.75667270 eV

  energy  without entropy=    -1439.80246735  energy(sigma->0) =    -1439.77193758
 
 d Force = 0.5355496E+00[ 0.395E+00, 0.676E+00]  d Energy = 0.5350979E+00 0.452E-03
 d Force = 0.1202596E+02[ 0.100E+02, 0.140E+02]  d Ewald  = 0.1202560E+02 0.354E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1272


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9933
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.756673  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.357985 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5175: real time    0.6667
    FEWALD:  cpu time    0.0078: real time    0.0102

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4626.84       4573.97

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.986
     LOOP+:  cpu time   15.3104: real time   15.7456


--------------------------------------- Iteration   3429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0628
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6617: real time    3.6623
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7916: real time    3.8174

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4886811E+00  (-0.3079804E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6501126 magnetization 

  free energy =  -0.144024533448E+04  energy without entropy=  -0.144028211578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0682
    SETDIJ:  cpu time    0.0239: real time    0.0251
     EDDAV:  cpu time    3.6093: real time    3.6097
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0619: real time    0.0638
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7497: real time    3.7759

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6490574E-02  (-0.7052913E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6437699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.1409  2.1409  1.9807  1.6762  1.6762  1.1562  1.1562  1.1195  1.1195  1.0852
  1.0852  0.8576  0.8576  0.6229  0.6229  0.7071  0.7071  0.6456  0.6456  0.5303
  0.4914  0.4914  0.2595  0.4373  0.4373  0.3946  0.3946  0.2927  0.3571  0.3571
  0.3754  0.3754  0.4271  0.4271  0.3650  0.3650  0.4273

  free energy =  -0.144025182505E+04  energy without entropy=  -0.144028855363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0741
    SETDIJ:  cpu time    0.0240: real time    0.0246
     EDDAV:  cpu time    3.3283: real time    3.3287
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4629: real time    3.4995

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2491879E-03  (-0.3398782E-03)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6440972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1449  2.1449  1.9591  1.7176  1.7176  1.2515  1.2515  1.1243  1.1243  1.1516
  1.0569  0.8607  0.8607  0.6715  0.6715  0.7840  0.7840  0.6354  0.6354  0.5056
  0.5056  0.4367  0.4367  0.5047  0.4118  0.4118  0.2632  0.3541  0.3541  0.2903
  0.4135  0.4135  0.3786  0.3786  0.3416  0.3662  0.4086  0.4086

  free energy =  -0.144025207424E+04  energy without entropy=  -0.144028893702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3429(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0981
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.0406: real time    2.0409
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1021: real time    2.1659

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.9998788E-05  (-0.3112443E-04)
 number of electron     895.9999636 magnetization 
 augmentation part      199.6440972 magnetization 

  free energy =  -0.144025208424E+04  energy without entropy=  -0.144028887121E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0640: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.97752-17287.86452-17054.84844  -174.04713  -461.14175  -222.26232
  Hartree  2457.76846  2460.05080  2647.38563  -166.25117  -408.41710  -212.98113
  E(xc)   -3988.41573 -3991.84968 -3989.62216    -1.73412     1.47906     1.94237
  Local    2554.23565  2535.49212  2107.84932   348.60466   869.99370   439.48736
  n-local -2673.27263 -2673.27263 -2673.27263     0.00000     0.00000     0.00000
  augment  1409.69096  1409.69096  1409.69096     0.00000     0.00000     0.00000
  Kinetic 10497.47189 10489.42264 10495.66654    -4.19755     2.37836    -0.68380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.13039   -33.96178   -32.78224     2.37469     4.29227     5.50248
  in kB     -24.95516   -24.12503   -23.28713     1.68688     3.04905     3.90873
  external pressure =      -24.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -5.33 kB
  Total+kin.    -5.553      -6.213      -4.216       0.459       3.252       5.374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.25208424 eV

  energy  without entropy=    -1440.28887121  energy(sigma->0) =    -1440.26434656
 
 d Force = 0.4956467E+00[ 0.354E+00, 0.637E+00]  d Energy = 0.4954115E+00 0.235E-03
 d Force = 0.1138143E+02[ 0.935E+01, 0.134E+02]  d Ewald  = 0.1138096E+02 0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9938
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.252084  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.853397 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5165: real time    0.5908
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4626.00       4575.38

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
     LOOP+:  cpu time   15.0202: real time   15.4120


--------------------------------------- Iteration   3430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0695
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6388: real time    3.6393
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.8014

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4414563E+00  (-0.3361214E-02)
 number of electron     895.9999660 magnetization 
 augmentation part      199.6345689 magnetization 

  free energy =  -0.144069353055E+04  energy without entropy=  -0.144071799439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0624
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.5949: real time    3.5954
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7281: real time    3.7547

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7003407E-02  (-0.7607455E-02)
 number of electron     895.9999660 magnetization 
 augmentation part      199.6275621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2201  2.0880  1.6366  1.6366  1.3730  1.3730  1.4029  1.2843  1.0802  1.0023
  1.0023  0.9328  0.9328  0.6807  0.6807  0.4902  0.4902  0.5437  0.5437  0.4746
  0.4746  0.3717  0.3717  0.2744  0.2967  0.3977  0.3977  0.3477  0.3477  0.4645
  0.4645  0.4826  0.3979  0.4137  0.4558

  free energy =  -0.144070053395E+04  energy without entropy=  -0.144072510800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0656
    SETDIJ:  cpu time    0.0242: real time    0.0253
     EDDAV:  cpu time    3.3546: real time    3.3550
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4950: real time    3.5184

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2532667E-03  (-0.3934590E-03)
 number of electron     895.9999660 magnetization 
 augmentation part      199.6290324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2176  2.0986  1.7144  1.7144  1.3758  1.3758  1.4027  1.1960  1.0671  1.0671
  0.9375  0.9375  0.9805  0.7553  0.7553  0.5629  0.5629  0.5721  0.5721  0.4226
  0.4226  0.3728  0.3728  0.2649  0.5032  0.5032  0.4561  0.4561  0.3003  0.3916
  0.3916  0.4331  0.4331  0.3490  0.3750  0.3987

  free energy =  -0.144070078722E+04  energy without entropy=  -0.144072532984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3430(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0730
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1352: real time    2.1356
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2090: real time    2.2360

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1190788E-04  (-0.4136480E-04)
 number of electron     895.9999660 magnetization 
 augmentation part      199.6290324 magnetization 

  free energy =  -0.144070079913E+04  energy without entropy=  -0.144072540415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0397: real time    0.0398
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.26646-17287.34498-17065.59358  -166.10905  -472.30985  -223.06255
  Hartree  2458.28035  2460.33717  2636.53082  -160.43911  -415.31929  -211.41526
  E(xc)   -3988.10063 -3991.42411 -3989.39216    -1.75414     1.48595     1.81522
  Local    2552.49989  2533.19695  2128.34108   335.09294   888.11657   438.72519
  n-local -2672.18550 -2672.18550 -2672.18550     0.00000     0.00000     0.00000
  augment  1409.82846  1409.82846  1409.82846     0.00000     0.00000     0.00000
  Kinetic 10495.76013 10487.68021 10493.98495    -4.03573     2.56951    -0.50151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.81523   -35.54327   -34.11740     2.75491     4.54289     5.56109
  in kB     -26.15200   -25.24846   -24.23558     1.95697     3.22708     3.95036
  external pressure =      -25.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -6.43 kB
  Total+kin.    -6.719      -7.380      -5.184       0.761       3.394       5.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.70079913 eV

  energy  without entropy=    -1440.72540415  energy(sigma->0) =    -1440.70900080
 
 d Force = 0.4489538E+00[ 0.308E+00, 0.590E+00]  d Energy = 0.4487149E+00 0.239E-03
 d Force = 0.1051507E+02[ 0.844E+01, 0.126E+02]  d Ewald  = 0.1051445E+02 0.624E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.700799  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.302112 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5157: real time    0.6125
    FEWALD:  cpu time    0.0078: real time    0.0085

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4626.42       4575.80

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time   15.1148: real time   15.4276


--------------------------------------- Iteration   3431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0622
    SETDIJ:  cpu time    0.0242: real time    0.0246
     EDDAV:  cpu time    3.6424: real time    3.6428
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.7960

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3877024E+00  (-0.3925515E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6174616 magnetization 

  free energy =  -0.144108848966E+04  energy without entropy=  -0.144109894003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0607: real time    0.0876
    SETDIJ:  cpu time    0.0240: real time    0.0246
     EDDAV:  cpu time    3.6118: real time    3.6122
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7674: real time    3.7956

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7770121E-02  (-0.8369931E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6135878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2470  2.1135  1.7579  1.7579  1.4730  1.3555  1.3555  1.2303  1.1967  1.1967
  0.9695  0.9695  0.9406  0.8614  0.8614  0.5650  0.5650  0.4214  0.4214  0.5642
  0.5642  0.6119  0.3786  0.3786  0.2624  0.2886  0.4838  0.4838  0.5074  0.3942
  0.3942  0.4273  0.4273  0.4533  0.3614  0.3614  0.3733  0.4070

  free energy =  -0.144109625978E+04  energy without entropy=  -0.144110678636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0771
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3792: real time    3.3796
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5229: real time    3.5537

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3005909E-03  (-0.4164467E-03)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6148365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2277  2.0989  1.7040  1.7040  1.6315  1.4626  1.3529  1.3529  0.9883  0.9883
  1.1007  1.1007  0.9034  0.9034  0.9174  0.6802  0.6802  0.6108  0.5230  0.5230
  0.4437  0.4437  0.5204  0.5204  0.3520  0.3520  0.3711  0.3711  0.2637  0.2895
  0.5077  0.4251  0.4251  0.3664  0.3664  0.4291  0.4291  0.3749  0.4062

  free energy =  -0.144109656037E+04  energy without entropy=  -0.144110683266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3431(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0713
    SETDIJ:  cpu time    0.0249: real time    0.0260
     EDDAV:  cpu time    2.1307: real time    2.1310
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1948: real time    2.2303

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2081262E-04  (-0.3751053E-04)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6148365 magnetization 

  free energy =  -0.144109658118E+04  energy without entropy=  -0.144110696173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.31686-17286.84773-17076.48341  -157.81869  -482.83309  -223.59815
  Hartree  2459.70149  2460.88115  2625.74434  -154.07540  -421.45779  -209.92307
  E(xc)   -3987.80002 -3991.00196 -3989.18115    -1.75983     1.49006     1.66822
  Local    2548.80156  2530.79235  2149.04913   320.54513   904.75695   437.83798
  n-local -2671.21481 -2671.21481 -2671.21481     0.00000     0.00000     0.00000
  augment  1409.96312  1409.96312  1409.96312     0.00000     0.00000     0.00000
  Kinetic 10494.18850 10486.01132 10492.44171    -3.79742     2.68737    -0.31382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.30850   -37.04803   -35.31255     3.09378     4.64350     5.67116
  in kB     -27.21276   -26.31737   -25.08456     2.19769     3.29855     4.02856
  external pressure =      -26.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -7.43 kB
  Total+kin.    -7.766      -8.493      -6.039       1.049       3.429       5.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.09658118 eV

  energy  without entropy=    -1441.10696173  energy(sigma->0) =    -1441.10004136
 
 d Force = 0.3964083E+00[ 0.255E+00, 0.538E+00]  d Energy = 0.3957821E+00 0.626E-03
 d Force = 0.9443600E+01[ 0.733E+01, 0.116E+02]  d Ewald  = 0.9442784E+01 0.816E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.096581  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.697894 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5349: real time    0.6369
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4627.27       4573.27

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
     LOOP+:  cpu time   15.1978: real time   15.5174


--------------------------------------- Iteration   3432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0781
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7274: real time    3.7279
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8587: real time    3.8986

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3294807E+00  (-0.4433032E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6064104 magnetization 

  free energy =  -0.144142604110E+04  energy without entropy=  -0.144142102175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0666
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6074: real time    3.6079
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7448: real time    3.7693

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8439426E-02  (-0.9027639E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6029675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2417  1.9554  1.8257  1.8257  1.4327  1.4327  1.2914  1.2914  1.2166  0.9687
  0.9687  0.9170  0.7422  0.7422  0.5974  0.5974  0.6610  0.6610  0.4000  0.4000
  0.4457  0.4457  0.2658  0.3814  0.3814  0.5304  0.5144  0.4928  0.4928  0.2949
  0.3993  0.3993  0.3243  0.3659  0.3991  0.3991

  free energy =  -0.144143448053E+04  energy without entropy=  -0.144143000451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0678
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4478: real time    3.4482
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5803: real time    3.6122

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3728526E-03  (-0.4703452E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6023160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1198  2.1198  1.8249  1.8249  1.4147  1.4147  1.3075  1.3075  1.2177  0.9341
  0.9341  0.9268  0.8047  0.8047  0.5927  0.5927  0.6813  0.6813  0.5485  0.5485
  0.2612  0.4002  0.4002  0.4340  0.4340  0.3680  0.3680  0.4983  0.4983  0.5012
  0.2877  0.4041  0.4041  0.3323  0.3702  0.3972  0.3972

  free energy =  -0.144143485338E+04  energy without entropy=  -0.144143017184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3432(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0745
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1211: real time    2.1214
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.1856: real time    2.2240

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2284844E-04  (-0.4235282E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6023160 magnetization 

  free energy =  -0.144143487623E+04  energy without entropy=  -0.144143029194E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0631: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17314.04863-17286.28823-17087.50028  -149.27520  -492.65549  -223.82422
  Hartree  2461.92851  2461.96490  2614.89203  -147.23785  -427.21210  -208.30484
  E(xc)   -3987.51915 -3990.58769 -3988.98938    -1.75028     1.49339     1.50191
  Local    2543.14011  2527.83275  2170.06338   305.13017   920.28825   436.55289
  n-local -2670.38378 -2670.38378 -2670.38378     0.00000     0.00000     0.00000
  augment  1410.09013  1410.09013  1410.09013     0.00000     0.00000     0.00000
  Kinetic 10492.77515 10484.46159 10491.07115    -3.46227     2.75071    -0.11974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.64914   -38.54182   -36.38824     3.40458     4.66476     5.80600
  in kB     -28.16509   -27.37850   -25.84868     2.41847     3.31365     4.12434
  external pressure =      -27.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -8.37 kB
  Total+kin.    -8.721      -9.598      -6.796       1.333       3.409       5.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.43487623 eV

  energy  without entropy=    -1441.43029194  energy(sigma->0) =    -1441.43334814
 
 d Force = 0.3388736E+00[ 0.197E+00, 0.480E+00]  d Energy = 0.3382951E+00 0.579E-03
 d Force = 0.8190020E+01[ 0.604E+01, 0.103E+02]  d Ewald  = 0.8188991E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1403


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.434876  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.036189 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5349: real time    0.6378
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4625.30       4573.27

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.3148: real time   15.6703


--------------------------------------- Iteration   3433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0727
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7318: real time    3.7321
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8593: real time    3.8959

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2698510E+00  (-0.3548081E-02)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5952341 magnetization 

  free energy =  -0.144170470440E+04  energy without entropy=  -0.144168583273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7793: real time    3.8162

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7286822E-02  (-0.7850046E-02)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5936822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8020
  2.1223  2.0250  1.8148  1.8148  1.7695  1.3462  1.3462  1.2225  1.2225  1.2655
  1.1165  0.8146  0.8146  0.8821  0.7952  0.7952  0.5990  0.5990  0.6375  0.6375
  0.2673  0.2673  0.3630  0.3630  0.4023  0.4023  0.4402  0.4402  0.5109  0.5109
  0.3300  0.4126  0.4126  0.4587  0.4587  0.3715  0.4108  0.4108  0.4037

  free energy =  -0.144171199122E+04  energy without entropy=  -0.144169300886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0864
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    3.4382: real time    3.4391
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.5771: real time    3.6249

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2914765E-03  (-0.3984053E-03)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5932165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1016  1.9662  1.7995  1.6485  1.6485  1.3147  1.3147  1.2252  0.9707  0.9707
  0.8281  0.8281  0.7552  0.7552  0.6095  0.6095  0.5004  0.5004  0.6408  0.4949
  0.4949  0.5513  0.3170  0.3170  0.3854  0.3854  0.4129  0.4129  0.3233  0.3233
  0.4668  0.4668  0.4693  0.3799  0.3799

  free energy =  -0.144171228270E+04  energy without entropy=  -0.144169342961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3433(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0739
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0794: real time    2.0798
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1477: real time    2.1800

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2034320E-04  (-0.3630233E-04)
 number of electron     896.0000202 magnetization 
 augmentation part      199.5932165 magnetization 

  free energy =  -0.144171230304E+04  energy without entropy=  -0.144169339145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.41205-17285.56568-17098.63609  -140.56705  -501.72226  -223.70074
  Hartree  2465.07821  2463.49577  2604.40199  -139.83696  -432.29764  -206.62397
  E(xc)   -3987.25929 -3990.18266 -3988.81253    -1.73014     1.49122     1.31713
  Local    2535.42321  2524.40441  2191.03826   288.81010   934.32075   434.88062
  n-local -2669.69060 -2669.69060 -2669.69060     0.00000     0.00000     0.00000
  augment  1410.23708  1410.23708  1410.23708     0.00000     0.00000     0.00000
  Kinetic 10491.51323 10483.04081 10489.87370    -3.00126     2.78815     0.07686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.74169   -39.89233   -37.21965     3.67468     4.58021     5.94990
  in kB     -28.94119   -28.33785   -26.43928     2.61034     3.25359     4.22656
  external pressure =      -27.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -9.16 kB
  Total+kin.    -9.512     -10.601      -7.371       1.607       3.314       5.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.71230304 eV

  energy  without entropy=    -1441.69339145  energy(sigma->0) =    -1441.70599918
 
 d Force = 0.2779308E+00[ 0.137E+00, 0.419E+00]  d Energy = 0.2774268E+00 0.504E-03
 d Force = 0.6778244E+01[ 0.460E+01, 0.895E+01]  d Ewald  = 0.6776990E+01 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1387


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.712303  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.313616 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5297: real time    0.6394
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4625.86       4575.23

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.2983: real time   15.6796


--------------------------------------- Iteration   3434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1067
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6928: real time    3.6931
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8192: real time    3.8902

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2073831E+00  (-0.3343103E-02)
 number of electron     896.0000347 magnetization 
 augmentation part      199.5895043 magnetization 

  free energy =  -0.144191966576E+04  energy without entropy=  -0.144188782167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0647
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6715: real time    3.6718
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8093: real time    3.8298

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6880329E-02  (-0.7500198E-02)
 number of electron     896.0000347 magnetization 
 augmentation part      199.5848393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1223  1.9022  1.8678  1.7426  1.7426  1.3498  1.3498  1.0843  1.0843  1.0381
  0.8762  0.8762  0.8653  0.8653  0.5855  0.5855  0.6370  0.6370  0.5040  0.5040
  0.5675  0.5469  0.4222  0.4222  0.2896  0.3215  0.3215  0.3831  0.3831  0.4577
  0.4577  0.4911  0.3665  0.3665  0.3606  0.3918  0.4458

  free energy =  -0.144192654608E+04  energy without entropy=  -0.144189489693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0915
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.4569: real time    3.4573
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5887: real time    3.6436

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2494364E-03  (-0.3847154E-03)
 number of electron     896.0000347 magnetization 
 augmentation part      199.5845701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.0855  2.0855  1.8686  1.6921  1.6921  1.3873  1.3873  1.0596  1.0596  1.0315
  0.9185  0.9185  0.8571  0.8571  0.5925  0.5925  0.6837  0.6837  0.4960  0.4960
  0.5902  0.5902  0.4346  0.4346  0.5534  0.3764  0.3764  0.2789  0.3181  0.3181
  0.4814  0.4814  0.3657  0.3657  0.4114  0.4114  0.3874  0.3874

  free energy =  -0.144192679552E+04  energy without entropy=  -0.144189503930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3434(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0811
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.0642: real time    2.0644
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1297: real time    2.1730

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1439477E-04  (-0.3538297E-04)
 number of electron     896.0000347 magnetization 
 augmentation part      199.5845701 magnetization 

  free energy =  -0.144192680992E+04  energy without entropy=  -0.144189517466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0561: real time    0.0561
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.39265-17284.56796-17109.88989  -131.77242  -509.98029  -223.19452
  Hartree  2468.82067  2465.31631  2593.86146  -132.18019  -436.64324  -204.82824
  E(xc)   -3987.04087 -3989.80891 -3988.66923    -1.69405     1.48244     1.11751
  Local    2525.84253  2520.43745  2212.22380   272.03667   946.76284   432.74617
  n-local -2669.10244 -2669.10244 -2669.10244     0.00000     0.00000     0.00000
  augment  1410.34702  1410.34702  1410.34702     0.00000     0.00000     0.00000
  Kinetic 10490.41987 10481.78351 10488.86242    -2.42550     2.79216     0.28484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.73734   -41.22650   -37.99834     3.96451     4.41391     6.12576
  in kB     -29.64847   -29.28558   -26.99243     2.81622     3.13546     4.35148
  external pressure =      -28.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -9.91 kB
  Total+kin.   -10.246     -11.591      -7.902       1.914       3.162       5.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.92680992 eV

  energy  without entropy=    -1441.89517466  energy(sigma->0) =    -1441.91626483
 
 d Force = 0.2148440E+00[ 0.746E-01, 0.355E+00]  d Energy = 0.2145069E+00 0.337E-03
 d Force = 0.5238042E+01[ 0.304E+01, 0.744E+01]  d Ewald  = 0.5236601E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1418


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.926810  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.528122 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5310: real time    0.7214
    FEWALD:  cpu time    0.0078: real time    0.0081

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4626.00       4571.16

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.3022: real time   15.7962


--------------------------------------- Iteration   3435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0783
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6821: real time    3.6824
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0594: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8112: real time    3.8534

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1433196E+00  (-0.3689230E-02)
 number of electron     896.0000353 magnetization 
 augmentation part      199.5791042 magnetization 

  free energy =  -0.144207011514E+04  energy without entropy=  -0.144202804790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0879
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6511: real time    3.6515
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7895: real time    3.8335

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6930112E-02  (-0.7504941E-02)
 number of electron     896.0000353 magnetization 
 augmentation part      199.5754731 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1392  2.1392  1.7048  1.7048  1.3536  1.3536  1.0787  1.0787  1.0445  1.0445
  0.9323  0.9323  0.6640  0.6640  0.7273  0.5386  0.5386  0.6489  0.6489  0.5151
  0.5151  0.5035  0.5035  0.4075  0.4075  0.3214  0.3214  0.2610  0.3669  0.3669
  0.3812  0.3812  0.3177  0.3666  0.3666

  free energy =  -0.144207704525E+04  energy without entropy=  -0.144203500833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.1076
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3540: real time    3.3543
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4896: real time    3.5560

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2543604E-03  (-0.3881742E-03)
 number of electron     896.0000353 magnetization 
 augmentation part      199.5760256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1468  2.1468  1.7196  1.7196  1.3411  1.3411  1.0861  1.0861  1.0965  1.0965
  0.9583  0.9583  0.7118  0.7118  0.5447  0.5447  0.7054  0.6423  0.6423  0.6489
  0.4488  0.4488  0.5233  0.5233  0.2641  0.3605  0.3605  0.3873  0.3873  0.3376
  0.3376  0.3186  0.3818  0.3818  0.3610  0.3610

  free energy =  -0.144207729961E+04  energy without entropy=  -0.144203538914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3435(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0695
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1788: real time    2.1791
       DOS:  cpu time    0.0019: real time    0.6719
    --------------------------------------------
      LOOP:  cpu time    2.2521: real time    2.9481

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1651698E-04  (-0.4082431E-04)
 number of electron     896.0000353 magnetization 
 augmentation part      199.5760256 magnetization 

  free energy =  -0.144207731613E+04  energy without entropy=  -0.144203531026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5531: real time    0.5534
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.00865-17283.17372-17121.26774  -122.95999  -517.38031  -222.28056
  Hartree  2473.45724  2467.70579  2583.47470  -124.02970  -440.12512  -203.09973
  E(xc)   -3986.87221 -3989.47169 -3988.55804    -1.64599     1.46273     0.90643
  Local    2514.17800  2515.56347  2233.46750   254.58719   957.42338   430.33608
  n-local -2668.62232 -2668.62232 -2668.62232     0.00000     0.00000     0.00000
  augment  1410.41163  1410.41163  1410.41163     0.00000     0.00000     0.00000
  Kinetic 10489.47500 10480.66556 10488.01037    -1.72345     2.78590     0.47783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.61278   -42.55275   -38.71538     4.22806     4.16658     6.34005
  in kB     -30.27034   -30.22770   -27.50179     3.00344     2.95977     4.50371
  external pressure =      -29.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -10.62 kB
  Total+kin.   -10.902     -12.570      -8.385       2.220       2.952       5.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.07731613 eV

  energy  without entropy=    -1442.03531026  energy(sigma->0) =    -1442.06331417
 
 d Force = 0.1510675E+00[ 0.119E-01, 0.290E+00]  d Energy = 0.1505062E+00 0.561E-03
 d Force = 0.3600836E+01[ 0.139E+01, 0.581E+01]  d Ewald  = 0.3599231E+01 0.161E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1366


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.077316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.678629 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5219: real time    0.5993
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4627.97       4571.16

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.2730: real time   16.3370


--------------------------------------- Iteration   3436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0765
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7288: real time    3.7291
       DOS:  cpu time    0.0022: real time    1.6066
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8540: real time    5.4988

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7882926E-01  (-0.4462062E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5714952 magnetization 

  free energy =  -0.144215612886E+04  energy without entropy=  -0.144210675552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1007: real time    0.8891
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6490: real time    3.6500
       DOS:  cpu time    0.0019: real time    0.0043
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8437: real time    4.6365

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7494741E-02  (-0.8078795E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5691231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1743  2.1743  1.6841  1.6841  1.3171  1.3171  1.3003  1.3003  1.0970  1.0970
  0.9471  0.9471  0.7437  0.7437  0.5469  0.5469  0.7081  0.7081  0.6429  0.6429
  0.4473  0.4473  0.5501  0.5501  0.2578  0.2578  0.3958  0.3958  0.2950  0.2950
  0.3558  0.3558  0.3971  0.3971  0.4428  0.4428  0.4338  0.3957

  free energy =  -0.144216362361E+04  energy without entropy=  -0.144211434961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0785
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3704: real time    3.3707
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5022: real time    3.5444

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3085738E-03  (-0.4091162E-03)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5699236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1743  2.1743  1.6892  1.6892  1.3592  1.3592  1.3013  1.3013  1.0948  1.0948
  0.9819  0.9819  0.7542  0.7542  0.7543  0.6677  0.6677  0.6827  0.5171  0.5171
  0.5464  0.5464  0.5582  0.5582  0.4310  0.4310  0.4086  0.4086  0.2587  0.2587
  0.2928  0.2928  0.4630  0.3647  0.3647  0.3619  0.3619  0.3922  0.3922

  free energy =  -0.144216393218E+04  energy without entropy=  -0.144211481597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3436(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0997
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1498: real time    2.1500
       DOS:  cpu time    0.0019: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.2340: real time    2.2791

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2276491E-04  (-0.4018638E-04)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5699236 magnetization 

  free energy =  -0.144216395494E+04  energy without entropy=  -0.144211481918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.30745-17281.26134-17132.77835  -114.19002  -523.87795  -220.94126
  Hartree  2478.87281  2470.60454  2573.45181  -115.69638  -442.99892  -201.22265
  E(xc)   -3986.74199 -3989.15778 -3988.46597    -1.58809     1.43268     0.68615
  Local    2500.62111  2509.80471  2254.64453   236.89607   966.56261   427.36952
  n-local -2668.23870 -2668.23870 -2668.23870     0.00000     0.00000     0.00000
  augment  1410.47494  1410.47494  1410.47494     0.00000     0.00000     0.00000
  Kinetic 10488.73760 10479.71444 10487.31541    -0.90538     2.75639     0.65462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.21317   -43.69068   -39.22782     4.51620     3.87480     6.54637
  in kB     -30.69683   -31.03603   -27.86580     3.20812     2.75250     4.65027
  external pressure =      -29.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -11.17 kB
  Total+kin.   -11.370     -13.411      -8.720       2.560       2.708       5.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.16395494 eV

  energy  without entropy=    -1442.11481918  energy(sigma->0) =    -1442.14757636
 
 d Force = 0.8721097E-01[-0.513E-01, 0.226E+00]  d Energy = 0.8663882E-01 0.572E-03
 d Force = 0.1899096E+01[-0.324E+00, 0.412E+01]  d Ewald  = 0.1897337E+01 0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1174


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.163955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.765268 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5282: real time    0.6350
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4625.72       4572.98

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3689: real time   18.1321


--------------------------------------- Iteration   3437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0658
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7242: real time    3.7246
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.8798

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1444153E-01  (-0.5758841E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5694494 magnetization 

  free energy =  -0.144217837371E+04  energy without entropy=  -0.144212544913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0798
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6557: real time    3.6563
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7857: real time    3.8306

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8985674E-02  (-0.9564930E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5670605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.2039  2.2039  1.6575  1.6575  1.3505  1.3505  1.0737  1.0737  1.1207  0.9653
  0.9653  0.8377  0.8377  0.7569  0.7569  0.5767  0.5767  0.6791  0.4307  0.4307
  0.5076  0.5076  0.2309  0.4238  0.4238  0.2916  0.2916  0.3957  0.3957  0.3311
  0.3311  0.4615  0.3694  0.4082  0.3873  0.3873

  free energy =  -0.144218735938E+04  energy without entropy=  -0.144213451605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0710: real time    0.1151
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3906: real time    3.3910
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5551: real time    3.6011

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3594846E-03  (-0.4664477E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5666319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.2095  2.2095  1.7045  1.7045  1.3256  1.3256  1.0589  1.0589  1.0508  1.0103
  1.0103  0.8368  0.8368  0.7668  0.7668  0.5759  0.5759  0.6106  0.6106  0.6683
  0.4211  0.4211  0.2178  0.4248  0.4248  0.2904  0.2904  0.3376  0.3376  0.4578
  0.4578  0.4720  0.3820  0.3820  0.3661  0.3854  0.3854

  free energy =  -0.144218771887E+04  energy without entropy=  -0.144213490054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3437(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1613: real time    2.1615
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2285: real time    2.2532

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3788355E-04  (-0.4797912E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5666319 magnetization 

  free energy =  -0.144218775675E+04  energy without entropy=  -0.144213488358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.36972-17278.71087-17144.43000  -105.51491  -529.43401  -219.16848
  Hartree  2485.06848  2474.30392  2563.85008  -107.05858  -445.15941  -199.30163
  E(xc)   -3986.65005 -3988.86592 -3988.39088    -1.51836     1.39452     0.46535
  Local    2485.29333  2502.77379  2275.74813   218.90230   974.08794   423.98985
  n-local -2667.96286 -2667.96286 -2667.96286     0.00000     0.00000     0.00000
  augment  1410.53912  1410.53912  1410.53912     0.00000     0.00000     0.00000
  Kinetic 10488.25078 10478.94309 10486.78832     0.00544     2.67641     0.78959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.46240   -44.61120   -39.48956     4.81590     3.56546     6.77468
  in kB     -30.87387   -31.68993   -28.05173     3.42102     2.53275     4.81245
  external pressure =      -30.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -11.52 kB
  Total+kin.   -11.595     -14.091      -8.878       2.924       2.449       5.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.18775675 eV

  energy  without entropy=    -1442.13488358  energy(sigma->0) =    -1442.17013236
 
 d Force = 0.2424100E-01[-0.113E+00, 0.161E+00]  d Energy = 0.2380181E-01 0.439E-03
 d Force = 0.1653537E+00[-0.206E+01, 0.239E+01]  d Ewald  = 0.1635100E+00 0.184E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.187757  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.789069 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5236: real time    0.6407
    FEWALD:  cpu time    0.0077: real time    0.0081

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4627.55       4573.83

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3620: real time   15.7264


--------------------------------------- Iteration   3438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0668
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6214: real time    3.6217
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7812

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.4437439E-01  (-0.4038254E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5673090 magnetization 

  free energy =  -0.144214334448E+04  energy without entropy=  -0.144209001928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6170: real time    3.6174
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7511: real time    3.7859

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7297567E-02  (-0.7915291E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5638513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1614  2.1614  1.6840  1.6840  1.3632  1.3632  1.1850  1.1850  0.8099  0.8099
  0.9606  0.9606  0.9854  0.8146  0.8146  0.7648  0.7648  0.5816  0.5816  0.7173
  0.4481  0.4481  0.1822  0.5768  0.2875  0.2875  0.4245  0.4245  0.3644  0.3644
  0.3641  0.3641  0.4505  0.4505  0.4784  0.3623  0.4154  0.3873  0.3873

  free energy =  -0.144215064204E+04  energy without entropy=  -0.144209742435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0833
    SETDIJ:  cpu time    0.0245: real time    0.0256
     EDDAV:  cpu time    3.3228: real time    3.3232
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4692: real time    3.5036

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2922494E-03  (-0.3817451E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5645084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7487
  2.1409  2.1409  1.6471  1.6471  1.1497  1.1497  1.0820  1.0820  0.9452  0.9452
  0.8029  0.8029  0.7824  0.7824  0.6012  0.6012  0.6157  0.6157  0.4496  0.4496
  0.2062  0.5337  0.5337  0.2927  0.2927  0.3382  0.3382  0.3921  0.3921  0.4462
  0.4462  0.3769  0.3769  0.4282  0.3779

  free energy =  -0.144215093429E+04  energy without entropy=  -0.144209777694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3438(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.1125
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1156: real time    2.1158
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1762: real time    2.2556

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2628427E-04  (-0.3667242E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5645084 magnetization 

  free energy =  -0.144215096058E+04  energy without entropy=  -0.144209773143E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0568
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17272.30031-17275.40658-17156.22959   -96.97949  -534.01716  -216.96426
  Hartree  2492.06652  2478.53727  2554.46328   -98.30186  -446.65843  -197.35257
  E(xc)   -3986.60784 -3988.61284 -3988.34126    -1.44191     1.34522     0.24155
  Local    2468.17527  2494.52676  2296.87813   200.86234   980.00975   420.15975
  n-local -2667.74183 -2667.74183 -2667.74183     0.00000     0.00000     0.00000
  augment  1410.58322  1410.58322  1410.58322     0.00000     0.00000     0.00000
  Kinetic 10487.99315 10478.29857 10486.35423     0.99159     2.54441     0.90591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.46330   -45.44691   -39.66530     5.13067     3.22379     6.99039
  in kB     -30.87451   -32.28359   -28.17657     3.64461     2.29005     4.96568
  external pressure =      -30.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -11.78 kB
  Total+kin.   -11.649     -14.702      -8.976       3.312       2.161       5.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.15096058 eV

  energy  without entropy=    -1442.09773143  energy(sigma->0) =    -1442.13321753
 
 d Force =-0.3635617E-01[-0.172E+00, 0.994E-01]  d Energy =-0.3679618E-01 0.440E-03
 d Force =-0.1572220E+01[-0.380E+01, 0.652E+00]  d Ewald  =-0.1574107E+01 0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.150961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.752273 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5392: real time    0.6252
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4629.38       4576.22

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.1014: real time   15.4531


--------------------------------------- Iteration   3439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6783: real time    3.6787
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8115: real time    3.8372

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1020026E+00  (-0.3815510E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.5642826 magnetization 

  free energy =  -0.144204893168E+04  energy without entropy=  -0.144199858117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0984: real time    0.1239
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6294: real time    3.6299
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8226: real time    3.8491

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7234311E-02  (-0.7837540E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.5629289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  2.1443  2.1443  1.6175  1.6175  1.1624  1.1624  1.1291  1.1291  0.9207  0.9207
  0.7845  0.7845  0.8028  0.8028  0.8247  0.7798  0.7798  0.5475  0.5475  0.4576
  0.4576  0.5292  0.2177  0.4679  0.4679  0.4159  0.4159  0.2968  0.2968  0.3378
  0.3378  0.3717  0.3717  0.3652  0.3652  0.4273  0.4307

  free energy =  -0.144205616599E+04  energy without entropy=  -0.144200570735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0788
    SETDIJ:  cpu time    0.0241: real time    0.0267
     EDDAV:  cpu time    3.3549: real time    3.3553
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4984: real time    3.5314

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2960665E-03  (-0.3869517E-03)
 number of electron     895.9999950 magnetization 
 augmentation part      199.5628590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  2.1671  2.1671  1.6426  1.6426  1.2233  1.2233  1.1706  1.1706  0.8953  0.8953
  0.9183  0.9183  0.7906  0.7906  0.8542  0.7467  0.7467  0.5699  0.5699  0.4359
  0.4359  0.2540  0.2540  0.5309  0.5309  0.4324  0.4324  0.4469  0.4469  0.4786
  0.3523  0.3523  0.3388  0.3388  0.3120  0.4354  0.3717  0.3717

  free energy =  -0.144205646206E+04  energy without entropy=  -0.144200611934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3439(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0642
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0900: real time    2.0903
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1607: real time    2.1820

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2295903E-04  (-0.4049802E-04)
 number of electron     895.9999950 magnetization 
 augmentation part      199.5628590 magnetization 

  free energy =  -0.144205648502E+04  energy without entropy=  -0.144200605833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0646: real time    0.0647
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5592: real time    0.5602
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.22630-17271.24272-17168.18088   -88.62327  -537.60419  -214.33950
  Hartree  2499.60470  2483.50094  2545.35043   -89.58487  -447.42181  -195.28302
  E(xc)   -3986.61362 -3988.39352 -3988.31356    -1.36100     1.28747     0.02223
  Local    2449.68086  2484.80958  2318.03060   182.97748   984.27085   415.82183
  n-local -2667.62032 -2667.62032 -2667.62032     0.00000     0.00000     0.00000
  augment  1410.61308  1410.61308  1410.61308     0.00000     0.00000     0.00000
  Kinetic 10488.04099 10477.81186 10486.01885     2.01539     2.34199     0.98729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.15209   -46.15259   -39.73328     5.42373     2.87432     7.20882
  in kB     -30.65344   -32.78487   -28.22486     3.85279     2.04179     5.12084
  external pressure =      -30.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -11.90 kB
  Total+kin.   -11.486     -15.211      -9.001       3.695       1.861       5.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.05648502 eV

  energy  without entropy=    -1442.00605833  energy(sigma->0) =    -1442.03967612
 
 d Force =-0.9415176E-01[-0.229E+00, 0.405E-01]  d Energy =-0.9447556E-01 0.324E-03
 d Force =-0.3284869E+01[-0.550E+01,-0.107E+01]  d Ewald  =-0.3286747E+01 0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.056485  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.657798 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5254: real time    0.6285
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4629.52       4576.08

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2386: real time   15.5592


--------------------------------------- Iteration   3440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0694
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7008: real time    3.7012
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.8271: real time    3.8613

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1555317E+00  (-0.3566605E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5639840 magnetization 

  free energy =  -0.144190093038E+04  energy without entropy=  -0.144185578964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0751
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.6779: real time    3.6793
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8128: real time    3.8495

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6331746E-02  (-0.6938452E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5607779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  2.0896  2.0896  1.5086  1.5086  1.4800  1.2458  1.2458  1.0506  1.0506  0.9761
  0.7977  0.7977  0.8270  0.8270  0.6621  0.6621  0.4729  0.4729  0.4767  0.4767
  0.5178  0.5178  0.4077  0.4077  0.2857  0.2857  0.3199  0.3199  0.4228  0.4228
  0.2993  0.3381  0.4597  0.4176  0.3940

  free energy =  -0.144190726213E+04  energy without entropy=  -0.144186196170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0654
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3381: real time    3.3384
       DOS:  cpu time    0.0019: real time    0.0078
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4665: real time    3.5026

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2746964E-03  (-0.3637065E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5613360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.0871  2.0871  1.6324  1.6324  1.3062  1.3062  1.2538  1.0800  1.0800  0.8082
  0.8082  0.9023  0.8490  0.8490  0.7378  0.7378  0.4911  0.4911  0.4882  0.4882
  0.4260  0.4260  0.2757  0.2757  0.3512  0.3512  0.4718  0.4718  0.4674  0.4674
  0.3955  0.3955  0.3277  0.3277  0.3676  0.4192

  free energy =  -0.144190753682E+04  energy without entropy=  -0.144186253805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3440(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0673
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1198: real time    2.1200
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1831: real time    2.2151

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.6161026E-05  (-0.3853874E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5613360 magnetization 

  free energy =  -0.144190754299E+04  energy without entropy=  -0.144186247409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.29058-17266.12907-17180.28170   -80.47950  -540.18186  -211.31228
  Hartree  2507.50440  2489.05620  2536.65162   -80.81539  -447.47559  -193.20470
  E(xc)   -3986.67653 -3988.22194 -3988.32280    -1.27521     1.22275    -0.18574
  Local    2430.01727  2473.58998  2338.93242   165.22437   986.92054   411.09870
  n-local -2667.56012 -2667.56012 -2667.56012     0.00000     0.00000     0.00000
  augment  1410.59290  1410.59290  1410.59290     0.00000     0.00000     0.00000
  Kinetic 10488.38758 10477.47610 10485.75912     3.03858     2.06655     1.02931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.65657   -46.82743   -39.86004     5.69285     2.55238     7.42529
  in kB     -30.30144   -33.26425   -28.31491     4.04396     1.81311     5.27462
  external pressure =      -30.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -11.99 kB
  Total+kin.   -11.196     -15.687      -9.072       4.068       1.571       5.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.90754299 eV

  energy  without entropy=    -1441.86247409  energy(sigma->0) =    -1441.89252002
 
 d Force =-0.1486748E+00[-0.282E+00,-0.154E-01]  d Energy =-0.1489420E+00 0.267E-03
 d Force =-0.4946417E+01[-0.715E+01,-0.274E+01]  d Ewald  =-0.4948266E+01 0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.2257


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.907543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.508856 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5301: real time    0.7045
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4627.83       4575.23

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2396: real time   15.7605


--------------------------------------- Iteration   3441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0650
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6971: real time    3.6975
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8246: real time    3.8528

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2077012E+00  (-0.4458455E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5621034 magnetization 

  free energy =  -0.144169983563E+04  energy without entropy=  -0.144166164366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0814
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7121: real time    3.7124
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8542: real time    3.8887

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7603906E-02  (-0.8250291E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5628431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.1019  2.1019  1.4780  1.4780  1.4301  1.4301  1.3606  1.1314  1.1314  0.9711
  0.9711  0.8153  0.8153  0.7839  0.7839  0.8461  0.5701  0.5701  0.4663  0.4663
  0.4129  0.4129  0.3323  0.3323  0.2570  0.2913  0.2913  0.4447  0.4447  0.5240
  0.5014  0.5014  0.4349  0.4349  0.3742  0.3742  0.3744  0.3366

  free energy =  -0.144170743953E+04  energy without entropy=  -0.144166938043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.1393
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3835: real time    3.3838
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5302: real time    3.6171

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3258640E-03  (-0.4184851E-03)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5613730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  2.0882  2.0387  1.6897  1.4871  1.4871  1.3253  1.2418  1.2418  1.1211  1.1211
  0.8649  0.8649  0.7912  0.7912  0.8653  0.8227  0.6171  0.6171  0.4596  0.4596
  0.4329  0.4329  0.2527  0.2777  0.2777  0.3298  0.3298  0.4968  0.4968  0.4298
  0.4298  0.4838  0.4838  0.3501  0.3501  0.4267  0.4267  0.3757  0.3952

  free energy =  -0.144170776540E+04  energy without entropy=  -0.144166972924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3441(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0699
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1739: real time    2.1741
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2428: real time    2.2716

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1551241E-04  (-0.3974790E-04)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5613730 magnetization 

  free energy =  -0.144170778091E+04  energy without entropy=  -0.144166983812E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.64930-17259.99515-17192.52053   -72.57472  -541.74790  -207.90785
  Hartree  2515.89395  2495.44488  2528.39005   -72.11764  -446.89606  -191.10549
  E(xc)   -3986.78312 -3988.08327 -3988.35400    -1.18795     1.14763    -0.38565
  Local    2409.29637  2460.65375  2359.65416   147.77124   988.01376   405.96274
  n-local -2667.58532 -2667.58532 -2667.58532     0.00000     0.00000     0.00000
  augment  1410.56234  1410.56234  1410.56234     0.00000     0.00000     0.00000
  Kinetic 10489.06859 10477.30661 10485.58430     4.02802     1.72538     1.05383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.82797   -47.32764   -39.90048     5.91895     2.24281     7.61758
  in kB     -29.71284   -33.61958   -28.34363     4.20457     1.59320     5.41121
  external pressure =      -30.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -11.93 kB
  Total+kin.   -10.673     -16.027      -9.087       4.414       1.279       5.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.70778091 eV

  energy  without entropy=    -1441.66983812  energy(sigma->0) =    -1441.69513332
 
 d Force =-0.1994457E+00[-0.332E+00,-0.673E-01]  d Energy =-0.1997621E+00 0.316E-03
 d Force =-0.6534941E+01[-0.873E+01,-0.434E+01]  d Ewald  =-0.6536690E+01 0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1363


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.707781  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.309093 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5294: real time    0.6527
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4628.81       4575.38

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3842: real time   15.8620


--------------------------------------- Iteration   3442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.1609
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7088: real time    3.7092
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8438: real time    3.9607

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2547395E+00  (-0.4659853E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.5648448 magnetization 

  free energy =  -0.144145302594E+04  energy without entropy=  -0.144142283364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0757
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6431: real time    3.6434
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7875: real time    3.8135

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7600953E-02  (-0.8237922E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.5653812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  2.1605  1.9938  1.9938  1.9906  1.3457  1.3457  1.0650  1.0650  1.0043  1.0043
  0.8582  0.8582  0.6728  0.6728  0.7099  0.6176  0.6176  0.3096  0.3096  0.4962
  0.4962  0.4211  0.4211  0.2688  0.2949  0.2949  0.4002  0.4002  0.5479  0.3755
  0.3755  0.3842  0.4475  0.4475  0.4153  0.4153

  free energy =  -0.144146062689E+04  energy without entropy=  -0.144143061630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0769
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4324: real time    3.4327
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5707: real time    3.6034

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3236399E-03  (-0.4181925E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.5642134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7638
  2.1541  2.0385  2.0385  2.0122  1.3524  1.3524  1.0882  1.0882  1.0138  1.0138
  0.8504  0.8504  0.7368  0.7368  0.6699  0.5836  0.5836  0.5354  0.5354  0.4566
  0.4566  0.6030  0.3030  0.3030  0.2687  0.2937  0.2937  0.3942  0.3942  0.3594
  0.3594  0.4475  0.4475  0.4179  0.4179  0.3895  0.4209

  free energy =  -0.144146095053E+04  energy without entropy=  -0.144143086770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3442(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1422: real time    2.1425
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2216: real time    2.2494

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1825149E-04  (-0.3787782E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.5642134 magnetization 

  free energy =  -0.144146096878E+04  energy without entropy=  -0.144143086820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.46547-17252.79082-17204.87599   -64.92870  -542.31271  -204.15709
  Hartree  2524.75364  2502.65297  2520.53042   -63.46246  -445.68335  -188.98971
  E(xc)   -3986.92841 -3987.97686 -3988.40064    -1.09836     1.06428    -0.57289
  Local    2387.69268  2446.00559  2380.26162   130.62934   987.58229   400.44152
  n-local -2667.67340 -2667.67340 -2667.67340     0.00000     0.00000     0.00000
  augment  1410.53350  1410.53350  1410.53350     0.00000     0.00000     0.00000
  Kinetic 10490.07731 10477.31158 10485.48336     4.94869     1.31454     1.07133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.64163   -47.56892   -39.77261     6.08850     1.96504     7.79315
  in kB     -28.87012   -33.79097   -28.25280     4.32501     1.39588     5.53593
  external pressure =      -30.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -11.69 kB
  Total+kin.    -9.901     -16.170      -8.989       4.719       0.998       5.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.46096878 eV

  energy  without entropy=    -1441.43086820  energy(sigma->0) =    -1441.45093526
 
 d Force =-0.2463781E+00[-0.377E+00,-0.115E+00]  d Energy =-0.2468121E+00 0.434E-03
 d Force =-0.8031245E+01[-0.102E+02,-0.586E+01]  d Ewald  =-0.8032889E+01 0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.460969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.062281 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5247: real time    0.5886
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4629.23       4575.52

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3775: real time   15.7400


--------------------------------------- Iteration   3443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.1198
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7056: real time    3.7066
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8364: real time    3.9187

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2982322E+00  (-0.4963500E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.5678268 magnetization 

  free energy =  -0.144116271836E+04  energy without entropy=  -0.144113995047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0651
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.6586: real time    3.6590
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8217

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8369637E-02  (-0.9009958E-02)
 number of electron     896.0000148 magnetization 
 augmentation part      199.5659776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.1954  2.0684  2.0684  1.9976  1.3793  1.3793  1.1587  1.1587  0.9831  0.9831
  0.8738  0.8738  0.8053  0.8053  0.5738  0.5738  0.6257  0.6257  0.4772  0.4772
  0.6108  0.3178  0.3178  0.2438  0.2646  0.5194  0.5194  0.3717  0.3717  0.3335
  0.3335  0.3889  0.3889  0.4365  0.4365  0.4014  0.4014  0.4225  0.4225

  free energy =  -0.144117108800E+04  energy without entropy=  -0.144114799474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0643
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.3420: real time    3.3423
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4827: real time    3.5024

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3339423E-03  (-0.4576441E-03)
 number of electron     896.0000148 magnetization 
 augmentation part      199.5665875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  2.1109  2.0736  2.0736  1.6093  1.1959  1.1959  1.2382  1.2382  0.9040  0.9040
  0.7720  0.7720  0.7185  0.7185  0.7295  0.5277  0.5277  0.4492  0.4492  0.2734
  0.2734  0.2555  0.2555  0.3462  0.3462  0.5032  0.5032  0.3935  0.3935  0.4728
  0.3658  0.3658  0.4244  0.4094  0.4078

  free energy =  -0.144117142194E+04  energy without entropy=  -0.144114859155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3443(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0825
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2624: real time    2.2628
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3426: real time    2.3736

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3129749E-04  (-0.5614508E-04)
 number of electron     896.0000148 magnetization 
 augmentation part      199.5665875 magnetization 

  free energy =  -0.144117145324E+04  energy without entropy=  -0.144114857908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5615: real time    0.5623
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0422
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.90561-17244.48929-17217.31522   -57.55390  -541.89892  -200.09548
  Hartree  2533.70310  2510.50253  2513.14914   -55.12320  -443.78529  -186.78515
  E(xc)   -3987.11770 -3987.91523 -3988.47756    -1.00701     0.97282    -0.74369
  Local    2365.68332  2429.73822  2400.50305   114.13051   985.56550   394.49339
  n-local -2667.84036 -2667.84036 -2667.84036     0.00000     0.00000     0.00000
  augment  1410.47744  1410.47744  1410.47744     0.00000     0.00000     0.00000
  Kinetic 10491.37044 10477.47354 10485.43141     5.76668     0.83608     1.07792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.26085   -47.68463   -39.70358     6.21307     1.69019     7.94700
  in kB     -27.88926   -33.87317   -28.20376     4.41351     1.20064     5.64522
  external pressure =      -29.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -11.38 kB
  Total+kin.    -8.994     -16.211      -8.938       4.987       0.706       5.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.17145324 eV

  energy  without entropy=    -1441.14857908  energy(sigma->0) =    -1441.16382852
 
 d Force =-0.2892098E+00[-0.419E+00,-0.159E+00]  d Energy =-0.2895155E+00 0.306E-03
 d Force =-0.9420086E+01[-0.116E+02,-0.726E+01]  d Ewald  =-0.9421630E+01 0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1423


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.171453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.772766 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5359: real time    0.7937
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4631.77       4575.94

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4126: real time   15.9951


--------------------------------------- Iteration   3444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0944
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7381: real time    3.7385
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8669: real time    3.9226

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3380035E+00  (-0.5707649E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.5682025 magnetization 

  free energy =  -0.144083341839E+04  energy without entropy=  -0.144081606471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0626
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6661: real time    3.6663
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7949: real time    3.8230

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9983910E-02  (-0.1063858E-01)
 number of electron     896.0000043 magnetization 
 augmentation part      199.5704418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7538
  2.1177  2.0711  2.0711  1.6578  1.2908  1.2908  1.2347  1.2347  1.0139  1.0139
  0.8198  0.8198  0.7517  0.7517  0.5894  0.5894  0.4550  0.4550  0.6122  0.2896
  0.2896  0.5579  0.5326  0.5326  0.3589  0.3589  0.2789  0.2789  0.3971  0.3971
  0.3637  0.3637  0.4310  0.4310  0.4059  0.3892  0.3927

  free energy =  -0.144084340230E+04  energy without entropy=  -0.144082625306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0630
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5430: real time    3.5433
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6809: real time    3.7022

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4245562E-03  (-0.5632349E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.5684397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  2.1470  2.0984  2.0984  1.6532  1.2651  1.2651  1.2888  1.1547  1.1547  0.8928
  0.8928  0.7991  0.7991  0.7544  0.7544  0.6269  0.6269  0.2824  0.2824  0.5304
  0.5304  0.4291  0.4291  0.4680  0.4680  0.3612  0.3612  0.2609  0.2609  0.3767
  0.3767  0.4890  0.3484  0.3484  0.4327  0.4327  0.3867  0.4087

  free energy =  -0.144084382686E+04  energy without entropy=  -0.144082666436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3444(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1888: real time    2.1890
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2536: real time    2.2865

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3352015E-04  (-0.5369493E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.5684397 magnetization 

  free energy =  -0.144084386038E+04  energy without entropy=  -0.144082673448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0663: real time    0.0676
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17196.13699-17235.09113-17229.79389   -50.45660  -540.54270  -195.75980
  Hartree  2542.71266  2519.16180  2505.79066   -46.98794  -441.31429  -184.55180
  E(xc)   -3987.34235 -3987.88984 -3988.58170    -0.91157     0.87673    -0.89996
  Local    2343.48599  2411.69675  2420.84549    98.18296   982.13532   388.19686
  n-local -2668.05123 -2668.05123 -2668.05123     0.00000     0.00000     0.00000
  augment  1410.41409  1410.41409  1410.41409     0.00000     0.00000     0.00000
  Kinetic 10492.89461 10477.78322 10485.43695     6.45725     0.27893     1.09305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.65470   -47.60783   -39.57112     6.28409     1.43399     8.07834
  in kB     -26.74833   -33.81861   -28.10967     4.46396     1.01865     5.73852
  external pressure =      -29.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -10.96 kB
  Total+kin.    -7.931     -16.103      -8.848       5.209       0.414       5.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.84386038 eV

  energy  without entropy=    -1440.82673448  energy(sigma->0) =    -1440.83815175
 
 d Force =-0.3273683E+00[-0.456E+00,-0.199E+00]  d Energy =-0.3275929E+00 0.225E-03
 d Force =-0.1068670E+02[-0.128E+02,-0.855E+01]  d Ewald  =-0.1068809E+02 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1224


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.843860  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.445173 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5324: real time    0.6170
    FEWALD:  cpu time    0.0088: real time    0.0107

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4627.41       4578.89

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5668: real time   15.8909


--------------------------------------- Iteration   3445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0906
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7438: real time    3.7441
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8702: real time    3.9252

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3680286E+00  (-0.3395173E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.5734388 magnetization 

  free energy =  -0.144047579831E+04  energy without entropy=  -0.144046198762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.0966
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6956: real time    3.6959
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.8879

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6782933E-02  (-0.7464221E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.5734021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  2.0846  2.0846  1.9210  1.5869  1.3926  1.3154  1.3154  0.8757  0.8757  0.9712
  0.9712  0.7189  0.7189  0.7883  0.4695  0.4695  0.5442  0.5442  0.5759  0.5759
  0.3559  0.3559  0.3017  0.3017  0.2646  0.2646  0.2540  0.4068  0.4068  0.4087
  0.4087  0.4412  0.3564  0.3768  0.3768

  free energy =  -0.144048258124E+04  energy without entropy=  -0.144046876868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0710
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4076: real time    3.4080
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5493: real time    3.5722

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2854095E-03  (-0.4419658E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.5730699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7474
  2.1000  2.1000  1.8827  1.6331  1.6331  1.2990  1.2990  0.9099  0.9099  0.9662
  0.9662  0.7121  0.7121  0.7729  0.6040  0.6040  0.5745  0.5745  0.4617  0.4617
  0.3242  0.3242  0.2533  0.2533  0.3336  0.3336  0.4234  0.4234  0.4346  0.4346
  0.4202  0.4202  0.2994  0.3420  0.3420  0.3700

  free energy =  -0.144048286665E+04  energy without entropy=  -0.144046931664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3445(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0740
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1566: real time    2.1568
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2229: real time    2.2587

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.8903582E-05  (-0.5153976E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.5730699 magnetization 

  free energy =  -0.144048287555E+04  energy without entropy=  -0.144046923159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5699: real time    0.5701
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.32318-17224.62421-17242.25391   -43.63596  -538.29152  -191.18773
  Hartree  2551.66526  2528.32418  2499.07026   -39.17247  -438.19968  -182.19244
  E(xc)   -3987.59719 -3987.90193 -3988.71112    -0.81631     0.76902    -1.03587
  Local    2321.34817  2392.22506  2440.56898    82.91375   977.20616   381.49645
  n-local -2668.31693 -2668.31693 -2668.31693     0.00000     0.00000     0.00000
  augment  1410.33818  1410.33818  1410.33818     0.00000     0.00000     0.00000
  Kinetic 10494.62073 10478.28356 10485.53597     7.01027    -0.32686     1.08761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.89643   -47.30356   -39.40005     6.29928     1.15712     8.16802
  in kB     -25.49933   -33.60248   -27.98815     4.47474     0.82197     5.80222
  external pressure =      -29.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -10.44 kB
  Total+kin.    -6.763     -15.822      -8.735       5.379       0.093       5.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.48287555 eV

  energy  without entropy=    -1440.46923159  energy(sigma->0) =    -1440.47832757
 
 d Force =-0.3606847E+00[-0.488E+00,-0.233E+00]  d Energy =-0.3609848E+00 0.300E-03
 d Force =-0.1181947E+02[-0.139E+02,-0.971E+01]  d Ewald  =-0.1182074E+02 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.482876  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.084188 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5302: real time    0.5938
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4627.12       4577.48

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4476: real time   15.7491


--------------------------------------- Iteration   3446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0692
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6886: real time    3.6890
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8216: real time    3.8497

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3982107E+00  (-0.4256386E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.5780743 magnetization 

  free energy =  -0.144008465590E+04  energy without entropy=  -0.144007198087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0809
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6466: real time    3.6470
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7789: real time    3.8237

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7638133E-02  (-0.8292684E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.5765026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  2.1106  2.1106  1.8778  1.6707  1.6707  1.3044  1.3044  0.9976  0.9976  0.9800
  0.9800  0.7450  0.7450  0.6367  0.6367  0.6709  0.6709  0.4670  0.4670  0.5853
  0.4900  0.4900  0.2493  0.2493  0.2418  0.3345  0.3345  0.3311  0.3311  0.4094
  0.4094  0.4578  0.4578  0.4024  0.4024  0.3386  0.3635  0.4294

  free energy =  -0.144009229404E+04  energy without entropy=  -0.144007973926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0847
    SETDIJ:  cpu time    0.0238: real time    0.0693
     EDDAV:  cpu time    3.3468: real time    3.3482
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4867: real time    3.5735

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3162609E-03  (-0.4482204E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.5784584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7438
  2.1132  2.1132  1.8770  1.7229  1.7229  1.3095  1.3095  1.0008  1.0008  0.9137
  0.9137  0.7850  0.7850  0.6629  0.6629  0.7584  0.7584  0.4506  0.4506  0.5712
  0.4575  0.4575  0.4858  0.4858  0.3420  0.3420  0.2196  0.3092  0.3092  0.2662
  0.2662  0.4207  0.4207  0.4617  0.4134  0.4134  0.3456  0.3551  0.3551

  free energy =  -0.144009261030E+04  energy without entropy=  -0.144008010292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3446(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0659
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1992: real time    2.1995
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2627: real time    2.2925

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3220782E-04  (-0.4710980E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.5784584 magnetization 

  free energy =  -0.144009264251E+04  energy without entropy=  -0.144008013112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17168.62003-17213.14394-17254.62477   -37.08423  -535.20326  -186.41503
  Hartree  2560.72553  2538.40583  2492.79481   -31.60879  -434.67501  -179.83226
  E(xc)   -3987.87865 -3987.94629 -3988.87017    -0.72004     0.65028    -1.15231
  Local    2299.27617  2371.03243  2459.79812    68.26185   971.06936   374.54990
  n-local -2668.64211 -2668.64211 -2668.64211     0.00000     0.00000     0.00000
  augment  1410.25747  1410.25747  1410.25747     0.00000     0.00000     0.00000
  Kinetic 10496.48013 10478.91695 10485.73072     7.41961    -0.96837     1.06957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.03296   -46.75114   -39.18742     6.26840     0.87300     8.21988
  in kB     -24.17559   -33.21005   -27.83710     4.45281     0.62014     5.83906
  external pressure =      -28.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -9.82 kB
  Total+kin.    -5.524     -15.354      -8.596       5.500      -0.246       5.687


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.09264251 eV

  energy  without entropy=    -1440.08013112  energy(sigma->0) =    -1440.08847204
 
 d Force =-0.3898569E+00[-0.517E+00,-0.263E+00]  d Energy =-0.3902330E+00 0.376E-03
 d Force =-0.1281162E+02[-0.149E+02,-0.107E+02]  d Ewald  =-0.1281278E+02 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.092643  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.693955 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5360: real time    0.5951
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4625.30       4579.45

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3013: real time   15.6559


--------------------------------------- Iteration   3447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1471
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7481: real time    3.7486
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8807: real time    3.9885

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4227678E+00  (-0.4655174E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.5859100 magnetization 

  free energy =  -0.143966984250E+04  energy without entropy=  -0.143965628102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0749
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6284: real time    3.6288
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7732: real time    3.8016

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6950070E-02  (-0.7663439E-02)
 number of electron     895.9999926 magnetization 
 augmentation part      199.5828679 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7376
  2.1641  2.0437  2.0437  1.5205  1.2673  1.2673  1.2415  1.2415  0.8530  0.8530
  0.8184  0.8184  0.5796  0.5796  0.5071  0.5071  0.5821  0.5821  0.5969  0.5969
  0.2538  0.2538  0.3146  0.3146  0.2879  0.4256  0.4256  0.3921  0.3921  0.3511
  0.3511  0.4698  0.4361  0.4361  0.3782  0.4061

  free energy =  -0.143967679257E+04  energy without entropy=  -0.143966329373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.2771: real time    3.2774
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4101: real time    3.4499

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2815031E-03  (-0.4384741E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      199.5830906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7325
  2.1841  2.0459  2.0459  1.4915  1.2679  1.2679  1.2496  1.2496  0.9059  0.9059
  0.8020  0.8020  0.6891  0.6107  0.6107  0.5431  0.5431  0.4743  0.4743  0.2557
  0.2557  0.5176  0.5176  0.5144  0.5144  0.3064  0.3064  0.2828  0.3994  0.3994
  0.3527  0.3527  0.3690  0.3690  0.4033  0.4033  0.4174

  free energy =  -0.143967707408E+04  energy without entropy=  -0.143966345167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3447(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0747
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    2.1875: real time    2.1882
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2588: real time    2.2920

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1352625E-04  (-0.4827397E-04)
 number of electron     895.9999926 magnetization 
 augmentation part      199.5830906 magnetization 

  free energy =  -0.143967708760E+04  energy without entropy=  -0.143966343296E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17155.17394-17200.73240-17266.82363   -30.78924  -531.34856  -181.47521
  Hartree  2569.54911  2548.80564  2486.78849   -24.50373  -430.78373  -177.35068
  E(xc)   -3988.18371 -3988.02910 -3989.05653    -0.62421     0.52707    -1.25140
  Local    2277.67619  2348.65913  2478.57063    54.46263   963.84816   367.27375
  n-local -2668.95332 -2668.95332 -2668.95332     0.00000     0.00000     0.00000
  augment  1410.16372  1410.16372  1410.16372     0.00000     0.00000     0.00000
  Kinetic 10498.40192 10479.71039 10486.01531     7.70395    -1.65575     1.04602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.15152   -46.00742   -38.92680     6.24940     0.58719     8.24248
  in kB     -22.83909   -32.68175   -27.65197     4.43931     0.41711     5.85512
  external pressure =      -27.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -9.15 kB
  Total+kin.    -4.275     -14.741      -8.427       5.611      -0.599       5.660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.67708760 eV

  energy  without entropy=    -1439.66343296  energy(sigma->0) =    -1439.67253606
 
 d Force =-0.4152648E+00[-0.542E+00,-0.289E+00]  d Energy =-0.4155549E+00 0.290E-03
 d Force =-0.1365777E+02[-0.157E+02,-0.116E+02]  d Ewald  =-0.1365885E+02 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1529


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.677088  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.278400 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5383: real time    0.6751
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4625.16       4581.28

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.2882: real time   15.7807


--------------------------------------- Iteration   3448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0962
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6813: real time    3.6818
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8122: real time    3.8689

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4434576E+00  (-0.3899042E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.5899525 magnetization 

  free energy =  -0.143923361650E+04  energy without entropy=  -0.143921671358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0751
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6472: real time    3.6476
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7815: real time    3.8204

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6048829E-02  (-0.6745370E-02)
 number of electron     895.9999882 magnetization 
 augmentation part      199.5884333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7361
  2.2435  2.0620  2.0620  1.5147  1.3244  1.3244  1.2597  1.2597  0.9665  0.9665
  0.7907  0.7907  0.6527  0.6527  0.6734  0.6734  0.7022  0.5218  0.5218  0.2727
  0.2727  0.4962  0.4962  0.5473  0.5473  0.2600  0.2600  0.3587  0.3587  0.4274
  0.4274  0.3336  0.3336  0.4498  0.3672  0.3672  0.4069  0.4069  0.3548

  free energy =  -0.143923966533E+04  energy without entropy=  -0.143922298911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0786
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.3571: real time    3.3574
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5015: real time    3.5315

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2584455E-03  (-0.3836243E-03)
 number of electron     895.9999882 magnetization 
 augmentation part      199.5898017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7358
  2.3568  2.1408  1.8434  1.3859  1.3859  1.1680  1.0890  1.0890  0.7054  0.7054
  0.7712  0.7712  0.8157  0.7664  0.7664  0.5841  0.5841  0.4429  0.4429  0.2761
  0.2761  0.3361  0.3361  0.2792  0.2792  0.4788  0.4788  0.4024  0.4024  0.4755
  0.3810  0.3810  0.4293  0.3516  0.3748

  free energy =  -0.143923992377E+04  energy without entropy=  -0.143922339030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3448(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0759
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.1609: real time    2.1612
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2406: real time    2.2642

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2351002E-04  (-0.4301550E-04)
 number of electron     895.9999882 magnetization 
 augmentation part      199.5898017 magnetization 

  free energy =  -0.143923994728E+04  energy without entropy=  -0.143922338726E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5647: real time    0.5648
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.12042-17187.49900-17278.75782   -24.73504  -526.80989  -176.39740
  Hartree  2578.10046  2559.89258  2481.13084   -17.77438  -426.23651  -174.97788
  E(xc)   -3988.49821 -3988.13762 -3989.26232    -0.53047     0.39249    -1.32507
  Local    2256.79380  2324.95760  2496.75891    41.39472   955.27741   359.97544
  n-local -2669.32700 -2669.32700 -2669.32700     0.00000     0.00000     0.00000
  augment  1410.08621  1410.08621  1410.08621     0.00000     0.00000     0.00000
  Kinetic 10500.37888 10480.66088 10486.43382     7.88845    -2.35140     1.01347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.21776   -44.99782   -38.56883     6.24329     0.27210     8.28856
  in kB     -21.46543   -31.96457   -27.39768     4.43497     0.19329     5.88784
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -8.37 kB
  Total+kin.    -2.990     -13.933      -8.191       5.709      -0.984       5.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.23994728 eV

  energy  without entropy=    -1439.22338726  energy(sigma->0) =    -1439.23442728
 
 d Force =-0.4369639E+00[-0.563E+00,-0.311E+00]  d Energy =-0.4371403E+00 0.176E-03
 d Force =-0.1435192E+02[-0.164E+02,-0.123E+02]  d Ewald  =-0.1435294E+02 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1208


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.239947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.841260 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5319: real time    0.6235
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4623.47       4581.84

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3131: real time   15.6772


--------------------------------------- Iteration   3449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0850
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7114: real time    3.7118
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8438: real time    3.8887

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4625496E+00  (-0.4009991E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5977181 magnetization 

  free energy =  -0.143877737416E+04  energy without entropy=  -0.143875695896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6747: real time    3.6751
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8152: real time    3.8411

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6864007E-02  (-0.7497447E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5960302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7422
  2.3703  2.1405  1.9018  1.4294  1.4294  1.2192  1.1403  1.1403  0.8320  0.8320
  0.8484  0.7169  0.7169  0.7487  0.7487  0.7429  0.4806  0.4806  0.5670  0.5670
  0.2765  0.2765  0.3358  0.3358  0.3012  0.3012  0.3724  0.3724  0.5271  0.4465
  0.4465  0.3887  0.3887  0.3555  0.3816  0.4655  0.4378

  free energy =  -0.143878423817E+04  energy without entropy=  -0.143876396796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0821
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.3366: real time    3.3371
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4866: real time    3.5163

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2793291E-03  (-0.3963470E-03)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5975790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7427
  2.3597  2.1643  1.9043  1.4316  1.4316  1.2881  1.1216  1.1216  0.9496  0.8241
  0.8241  0.8621  0.8621  0.7178  0.7178  0.6398  0.6398  0.5195  0.5195  0.4415
  0.4415  0.5007  0.5007  0.3309  0.3309  0.2864  0.2864  0.5006  0.3939  0.3939
  0.3086  0.3086  0.3949  0.3949  0.3447  0.3447  0.3917  0.4287

  free energy =  -0.143878451750E+04  energy without entropy=  -0.143876419790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3449(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0755
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    2.1511: real time    2.1513
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2153: real time    2.2547

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2273273E-04  (-0.4042303E-04)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5975790 magnetization 

  free energy =  -0.143878454023E+04  energy without entropy=  -0.143876428827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.58739-17173.57532-17290.32436   -18.90459  -521.67911  -171.20781
  Hartree  2586.02124  2571.46562  2476.10290   -11.60795  -421.35066  -172.46858
  E(xc)   -3988.82240 -3988.27632 -3989.49065    -0.44665     0.25008    -1.37772
  Local    2237.11647  2300.20131  2513.99168    29.22084   945.77741   352.38306
  n-local -2669.68982 -2669.68982 -2669.68982     0.00000     0.00000     0.00000
  augment  1410.01238  1410.01238  1410.01238     0.00000     0.00000     0.00000
  Kinetic 10502.30780 10481.75299 10486.94248     8.00789    -3.04654     0.99160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.27319   -43.74065   -38.08686     6.26953    -0.04882     8.32054
  in kB     -20.08409   -31.07153   -27.05532     4.45361    -0.03468     5.91056
  external pressure =      -26.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -7.50 kB
  Total+kin.    -1.700     -12.944      -7.867       5.807      -1.384       5.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.78454023 eV

  energy  without entropy=    -1438.76428827  energy(sigma->0) =    -1438.77778958
 
 d Force =-0.4552658E+00[-0.581E+00,-0.329E+00]  d Energy =-0.4554071E+00 0.141E-03
 d Force =-0.1488929E+02[-0.169E+02,-0.129E+02]  d Ewald  =-0.1489030E+02 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.784540  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.385853 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5382: real time    0.6397
    FEWALD:  cpu time    0.0088: real time    0.0092

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4624.17       4586.91

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.3359: real time   15.6743


--------------------------------------- Iteration   3450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0744
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7046: real time    3.7049
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8354: real time    3.8695

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4789740E+00  (-0.4929244E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6069861 magnetization 

  free energy =  -0.143830554349E+04  energy without entropy=  -0.143828133919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0773
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6567: real time    3.6570
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8276

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7664618E-02  (-0.8339116E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6038618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  2.2910  1.8990  1.8990  1.5135  1.5135  1.2865  1.2865  0.8705  0.8705  0.9334
  0.9334  0.9133  0.7553  0.7553  0.5154  0.5154  0.6006  0.6006  0.4370  0.4370
  0.3257  0.3257  0.5000  0.5000  0.3556  0.3556  0.4415  0.4415  0.2941  0.3329
  0.3329  0.4162  0.4162  0.3442  0.3856

  free energy =  -0.143831320811E+04  energy without entropy=  -0.143828928776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0811
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3460: real time    3.3462
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4768: real time    3.5213

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3576730E-03  (-0.4481037E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6052690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.2855  1.8801  1.8801  1.4806  1.4806  1.4436  1.4436  0.9754  0.9754  0.9192
  0.9192  0.8176  0.7444  0.7444  0.6582  0.6582  0.5235  0.5235  0.4344  0.4344
  0.4940  0.4940  0.3173  0.3173  0.3902  0.3902  0.4984  0.4759  0.3394  0.3394
  0.2902  0.3176  0.4114  0.3674  0.3674  0.3731

  free energy =  -0.143831356578E+04  energy without entropy=  -0.143828951167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3450(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0801
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2191: real time    2.2194
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2956: real time    2.3277

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3067660E-04  (-0.5035042E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6052690 magnetization 

  free energy =  -0.143831359646E+04  energy without entropy=  -0.143828949014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.2059: real time    0.2059
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.69495-17159.11558-17301.40853   -13.28255  -516.05740  -165.92858
  Hartree  2593.42893  2583.32884  2471.32242    -6.00560  -416.15822  -170.02677
  E(xc)   -3989.16258 -3988.44489 -3989.74674    -0.37200     0.10410    -1.41891
  Local    2218.55548  2274.67083  2530.46275    17.92415   935.48579   344.74251
  n-local -2670.06686 -2670.06686 -2670.06686     0.00000     0.00000     0.00000
  augment  1409.92884  1409.92884  1409.92884     0.00000     0.00000     0.00000
  Kinetic 10504.20597 10482.96257 10487.56915     8.06877    -3.72511     1.00874
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.43665   -42.36774   -37.57044     6.33277    -0.35084     8.37700
  in kB     -18.77949   -30.09627   -26.68847     4.49853    -0.24922     5.95067
  external pressure =      -25.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -6.63 kB
  Total+kin.    -0.485     -11.871      -7.519       5.907      -1.778       5.663


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.31359646 eV

  energy  without entropy=    -1438.28949014  energy(sigma->0) =    -1438.30556102
 
 d Force =-0.4707792E+00[-0.597E+00,-0.344E+00]  d Energy =-0.4709438E+00 0.165E-03
 d Force =-0.1526677E+02[-0.173E+02,-0.133E+02]  d Ewald  =-0.1526781E+02 0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.313596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.914909 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5430: real time    0.6121
    FEWALD:  cpu time    0.0090: real time    0.0100

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4622.91       4583.67

    ORTHCH:  cpu time    0.2690: real time    0.2690
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.3993: real time   15.7163


--------------------------------------- Iteration   3451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.1250
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7212: real time    3.7215
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8509: real time    3.9359

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4910063E+00  (-0.4461097E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6129210 magnetization 

  free energy =  -0.143782255948E+04  energy without entropy=  -0.143779518161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0755
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6724: real time    3.6757
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8461

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7131415E-02  (-0.7838241E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6128166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.3245  1.9537  1.7125  1.5760  1.5760  1.5331  1.2966  1.0596  1.0596  0.9462
  0.9462  0.8680  0.8680  0.8808  0.7405  0.7405  0.5594  0.5594  0.4628  0.4628
  0.6120  0.3199  0.3199  0.4892  0.4892  0.4124  0.4124  0.4715  0.4715  0.3532
  0.3532  0.3030  0.3142  0.3142  0.4374  0.3801  0.3801  0.3785

  free energy =  -0.143782969089E+04  energy without entropy=  -0.143780210608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0811
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4651: real time    3.4654
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.6150: real time    3.6444

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3163400E-03  (-0.4648709E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6136721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.3252  1.9280  1.6792  1.5374  1.5374  1.5353  1.5353  1.1169  1.1169  0.9038
  0.9038  0.9501  0.8572  0.8572  0.7894  0.7894  0.5857  0.5857  0.4767  0.4767
  0.5753  0.5753  0.4644  0.4644  0.3301  0.3301  0.3447  0.3447  0.3889  0.3889
  0.3022  0.3138  0.3138  0.4393  0.4393  0.3976  0.3976  0.4060  0.3708

  free energy =  -0.143783000723E+04  energy without entropy=  -0.143780265718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3451(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0916
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    2.2197: real time    2.2201
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2815: real time    2.3423

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2341565E-04  (-0.5207125E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6136721 magnetization 

  free energy =  -0.143783003065E+04  energy without entropy=  -0.143780256674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0394: real time    0.0394
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.55619-17144.29272-17311.88841    -7.85814  -510.05242  -160.58145
  Hartree  2600.55941  2595.38315  2467.27681    -0.78556  -410.80845  -167.48324
  E(xc)   -3989.50995 -3988.64036 -3990.02971    -0.30770    -0.04452    -1.44150
  Local    2201.08687  2248.70800  2545.66095     7.30934   924.65117   336.89077
  n-local -2670.45258 -2670.45258 -2670.45258     0.00000     0.00000     0.00000
  augment  1409.83292  1409.83292  1409.83292     0.00000     0.00000     0.00000
  Kinetic 10505.99618 10484.28764 10488.30212     8.08429    -4.35481     1.05554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.67482   -40.80544   -36.92939     6.44222    -0.60903     8.44012
  in kB     -17.52796   -28.98648   -26.23309     4.57628    -0.43263     5.99551
  external pressure =      -24.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -5.69 kB
  Total+kin.     0.678     -10.665      -7.081       6.014      -2.147       5.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.83003065 eV

  energy  without entropy=    -1437.80256674  energy(sigma->0) =    -1437.82087601
 
 d Force =-0.4833915E+00[-0.610E+00,-0.357E+00]  d Energy =-0.4835658E+00 0.174E-03
 d Force =-0.1548053E+02[-0.175E+02,-0.135E+02]  d Ewald  =-0.1548163E+02 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0062
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.830031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.431343 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5376: real time    0.6471
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4624.45       4584.66

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5148: real time   15.9543


--------------------------------------- Iteration   3452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0992
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7453: real time    3.7456
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8732: real time    3.9353

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5004814E+00  (-0.5279652E-02)
 number of electron     895.9999491 magnetization 
 augmentation part      199.6254736 magnetization 

  free energy =  -0.143732952588E+04  energy without entropy=  -0.143729853361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0898
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    3.6125: real time    3.6128
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7541: real time    3.7990

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7053126E-02  (-0.7914522E-02)
 number of electron     895.9999491 magnetization 
 augmentation part      199.6239841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.3288  1.8248  1.8248  1.6265  1.4088  1.4088  1.1568  1.1568  1.0513  1.0513
  1.1169  0.9864  0.8413  0.7252  0.7252  0.7164  0.4632  0.4632  0.5468  0.5468
  0.3894  0.3894  0.4889  0.4889  0.3284  0.3284  0.3720  0.3720  0.2722  0.3424
  0.3424  0.4198  0.4012  0.4012  0.3583  0.3583

  free energy =  -0.143733657901E+04  energy without entropy=  -0.143730599762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.2711
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5783: real time    3.5786
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7106: real time    3.9424

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3129774E-03  (-0.5317926E-03)
 number of electron     895.9999491 magnetization 
 augmentation part      199.6234397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.3305  1.8313  1.8313  1.8097  1.4813  1.3921  1.1875  1.1052  1.1052  1.1318
  1.1318  0.8358  0.8358  0.7270  0.7270  0.6945  0.5917  0.5917  0.4621  0.4621
  0.3852  0.3852  0.5144  0.5144  0.3379  0.3379  0.2703  0.3324  0.3324  0.3689
  0.3689  0.3465  0.3465  0.4107  0.4107  0.4203  0.3685

  free energy =  -0.143733689198E+04  energy without entropy=  -0.143730648213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3452(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0655
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2045: real time    2.2048
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2702: real time    2.2978

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1106386E-04  (-0.6010789E-04)
 number of electron     895.9999491 magnetization 
 augmentation part      199.6234397 magnetization 

  free energy =  -0.143733690305E+04  energy without entropy=  -0.143730648939E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.27761-17129.29229-17321.63510    -2.62716  -503.77776  -155.18813
  Hartree  2606.93933  2607.75263  2463.62209     3.97392  -405.21140  -164.84618
  E(xc)   -3989.85654 -3988.85638 -3990.33040    -0.25598    -0.19424    -1.45166
  Local    2185.27494  2222.33222  2559.78485    -2.56686   913.27587   328.84888
  n-local -2670.92571 -2670.92571 -2670.92571     0.00000     0.00000     0.00000
  augment  1409.73349  1409.73349  1409.73349     0.00000     0.00000     0.00000
  Kinetic 10507.72373 10485.76267 10489.18571     8.06590    -4.90944     1.14521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.01984   -39.12484   -36.19655     6.58981    -0.81697     8.50812
  in kB     -16.35233   -27.79265   -25.71251     4.68113    -0.58034     6.04381
  external pressure =      -23.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -4.73 kB
  Total+kin.     1.770      -9.379      -6.575       6.123      -2.484       5.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.33690305 eV

  energy  without entropy=    -1437.30648939  energy(sigma->0) =    -1437.32676516
 
 d Force =-0.4928144E+00[-0.620E+00,-0.366E+00]  d Energy =-0.4931276E+00 0.313E-03
 d Force =-0.1553103E+02[-0.175E+02,-0.136E+02]  d Ewald  =-0.1553221E+02 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1490


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.336903  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.938216 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5269: real time    0.5873
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4625.86       4584.80

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.5498: real time   16.1375


--------------------------------------- Iteration   3453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0663
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7381: real time    3.7386
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8662: real time    3.8934

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5071530E+00  (-0.5047600E-02)
 number of electron     895.9999389 magnetization 
 augmentation part      199.6334876 magnetization 

  free energy =  -0.143682973899E+04  energy without entropy=  -0.143679710263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0858
    SETDIJ:  cpu time    0.0244: real time    0.0252
     EDDAV:  cpu time    3.6380: real time    3.6384
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7670: real time    3.8196

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7854860E-02  (-0.8523346E-02)
 number of electron     895.9999389 magnetization 
 augmentation part      199.6326672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.3218  1.9472  1.9000  1.7652  1.5176  1.2139  1.2139  1.3356  1.1266  1.1266
  1.1414  0.8585  0.8585  0.6997  0.6997  0.7108  0.7108  0.7045  0.4709  0.4709
  0.5974  0.2748  0.2748  0.3943  0.3943  0.4831  0.4831  0.2779  0.3396  0.3396
  0.3850  0.3850  0.3301  0.3301  0.4085  0.4085  0.4352  0.4352  0.4048

  free energy =  -0.143683759386E+04  energy without entropy=  -0.143680478962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0695
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4898: real time    3.4901
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.6275: real time    3.6548

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3594836E-03  (-0.5135040E-03)
 number of electron     895.9999389 magnetization 
 augmentation part      199.6323255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.1697  2.1697  1.8978  1.5134  1.2916  1.2916  1.1417  1.1417  1.0568  1.0151
  1.0151  0.7719  0.7719  0.7551  0.6753  0.6753  0.4938  0.4938  0.4976  0.4976
  0.3077  0.3077  0.2536  0.3670  0.3670  0.4223  0.4223  0.4062  0.4062  0.3394
  0.3394  0.4130  0.4130  0.3582  0.3582

  free energy =  -0.143683795334E+04  energy without entropy=  -0.143680516887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3453(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0686: real time    1.2210
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    2.2035: real time    2.2038
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2992: real time    3.4525

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4331597E-04  (-0.6345085E-04)
 number of electron     895.9999389 magnetization 
 augmentation part      199.6323255 magnetization 

  free energy =  -0.143683799665E+04  energy without entropy=  -0.143680525853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.96130-17114.30943-17330.51518     2.40784  -497.34961  -149.77228
  Hartree  2612.85818  2619.81476  2460.32634     8.06310  -399.62028  -162.11514
  E(xc)   -3990.20643 -3989.09697 -3990.64887    -0.21553    -0.33970    -1.45491
  Local    2170.89056  2196.26641  2572.68608   -11.46460   901.72408   320.64031
  n-local -2671.38777 -2671.38777 -2671.38777     0.00000     0.00000     0.00000
  augment  1409.63396  1409.63396  1409.63396     0.00000     0.00000     0.00000
  Kinetic 10509.31577 10487.33858 10490.16367     7.99318    -5.37817     1.27498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.48852   -37.37194   -35.37324     6.78399    -0.96369     8.57296
  in kB     -15.26455   -26.54746   -25.12767     4.81907    -0.68456     6.08987
  external pressure =      -22.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -3.76 kB
  Total+kin.     2.781      -8.050      -6.002       6.240      -2.777       5.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83799665 eV

  energy  without entropy=    -1436.80525853  energy(sigma->0) =    -1436.82708395
 
 d Force =-0.4987103E+00[-0.626E+00,-0.372E+00]  d Energy =-0.4989064E+00 0.196E-03
 d Force =-0.1541766E+02[-0.173E+02,-0.135E+02]  d Ewald  =-0.1541894E+02 0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1300


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.837997  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.439309 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5324: real time    0.6602
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4626.98       4583.95

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.5138: real time   17.0792


--------------------------------------- Iteration   3454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0931
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7384: real time    3.7388
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8653: real time    3.9257

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5099473E+00  (-0.6293399E-02)
 number of electron     895.9999353 magnetization 
 augmentation part      199.6424198 magnetization 

  free energy =  -0.143632800604E+04  energy without entropy=  -0.143629276797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0970
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6491: real time    3.6494
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8374

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9074469E-02  (-0.9694022E-02)
 number of electron     895.9999353 magnetization 
 augmentation part      199.6430473 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7670
  2.1828  2.1828  1.9142  1.7117  1.2477  1.2477  1.1627  1.1627  1.1002  0.9979
  0.9979  0.8605  0.8605  0.8327  0.6505  0.6505  0.5058  0.5058  0.5533  0.5533
  0.5831  0.3167  0.3167  0.2578  0.4140  0.4140  0.4409  0.4409  0.3790  0.3790
  0.3285  0.3285  0.4107  0.4107  0.3511  0.3511  0.3740

  free energy =  -0.143633708051E+04  energy without entropy=  -0.143630213289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0744
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5168: real time    3.5172
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0599
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6615: real time    3.6875

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4163842E-03  (-0.5633783E-03)
 number of electron     895.9999353 magnetization 
 augmentation part      199.6425465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.2406  2.0816  1.9213  1.7707  1.2420  1.2420  1.1524  1.1524  1.0993  1.0993
  1.0885  0.8197  0.8197  0.8369  0.6627  0.6627  0.5092  0.5092  0.5789  0.5789
  0.4820  0.4820  0.4127  0.4127  0.2578  0.3882  0.3882  0.3203  0.3203  0.4351
  0.4351  0.3440  0.3440  0.4112  0.4112  0.3617  0.3617  0.3743

  free energy =  -0.143633749690E+04  energy without entropy=  -0.143630243170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3454(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0706
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2451: real time    2.2458
       DOS:  cpu time    0.0019: real time    2.3773
    --------------------------------------------
      LOOP:  cpu time    2.3090: real time    4.7205

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2897768E-04  (-0.6062358E-04)
 number of electron     895.9999353 magnetization 
 augmentation part      199.6425465 magnetization 

  free energy =  -0.143633752587E+04  energy without entropy=  -0.143630248279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.70896-17099.54493-17338.39379     7.23401  -490.88438  -144.35988
  Hartree  2617.77050  2632.16947  2457.56573    11.61388  -393.89424  -159.60145
  E(xc)   -3990.54909 -3989.34430 -3990.97114    -0.18387    -0.48253    -1.44613
  Local    2158.63028  2170.13364  2584.13007   -19.53488   889.95250   312.64106
  n-local -2671.89620 -2671.89620 -2671.89620     0.00000     0.00000     0.00000
  augment  1409.55291  1409.55291  1409.55291     0.00000     0.00000     0.00000
  Kinetic 10510.79904 10489.01050 10491.25508     7.85894    -5.72785     1.40083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.03299   -35.55039   -34.38881     6.98808    -1.03649     8.63441
  in kB     -14.23060   -25.25351   -24.42837     4.96404    -0.73628     6.13353
  external pressure =      -21.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -2.75 kB
  Total+kin.     3.747      -6.685      -5.309       6.340      -3.015       5.825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.33752587 eV

  energy  without entropy=    -1436.30248279  energy(sigma->0) =    -1436.32584485
 
 d Force =-0.5001530E+00[-0.627E+00,-0.373E+00]  d Energy =-0.5004708E+00 0.318E-03
 d Force =-0.1513678E+02[-0.170E+02,-0.132E+02]  d Ewald  =-0.1513818E+02 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.337526  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.938838 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5416: real time    0.6342
    FEWALD:  cpu time    0.0088: real time    0.0093

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4625.16       4585.36

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5652: real time   18.4550


--------------------------------------- Iteration   3455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0751
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7384: real time    3.7387
       DOS:  cpu time    0.0022: real time    1.3104
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8697: real time    5.2128

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5052852E+00  (-0.5799832E-02)
 number of electron     895.9999359 magnetization 
 augmentation part      199.6556420 magnetization 

  free energy =  -0.143583221174E+04  energy without entropy=  -0.143579485224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.2471
    SETDIJ:  cpu time    0.0257: real time    0.0266
     EDDAV:  cpu time    3.6008: real time    3.6011
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7412: real time    3.9468

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8335957E-02  (-0.8971954E-02)
 number of electron     895.9999359 magnetization 
 augmentation part      199.6552432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.1442  2.1442  1.9667  1.5835  1.2464  1.2464  1.0856  1.0856  1.0053  1.0053
  0.7442  0.7442  0.8392  0.7134  0.7134  0.6558  0.5661  0.5661  0.4558  0.4558
  0.3635  0.3635  0.2810  0.2810  0.4978  0.4978  0.3149  0.3604  0.3604  0.3800
  0.3800  0.3528  0.3528  0.4419  0.4419

  free energy =  -0.143584054770E+04  energy without entropy=  -0.143580286954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0878
    SETDIJ:  cpu time    0.0246: real time    0.0260
     EDDAV:  cpu time    3.5190: real time    3.5193
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6657: real time    3.7023

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3614401E-03  (-0.5659094E-03)
 number of electron     895.9999359 magnetization 
 augmentation part      199.6535806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  2.1365  2.1365  1.8632  1.6206  1.2973  1.2973  1.0951  1.0951  0.9968  0.9968
  0.7564  0.7564  0.8536  0.7323  0.7323  0.6744  0.6065  0.6065  0.4630  0.4630
  0.3544  0.3544  0.4192  0.4192  0.4935  0.4935  0.2786  0.2786  0.4329  0.3916
  0.3916  0.3095  0.3315  0.3315  0.3821  0.3821

  free energy =  -0.143584090914E+04  energy without entropy=  -0.143580345063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3455(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0702
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2601: real time    2.2603
       DOS:  cpu time    0.0020: real time    0.5620
    --------------------------------------------
      LOOP:  cpu time    2.3244: real time    2.9253

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3552705E-04  (-0.6382652E-04)
 number of electron     895.9999359 magnetization 
 augmentation part      199.6535806 magnetization 

  free energy =  -0.143584094467E+04  energy without entropy=  -0.143580342227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5516: real time    0.5518
    STRESS:  cpu time    0.2051: real time    0.2052
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.61927-17085.19737-17345.13952    11.82884  -484.49629  -138.98225
  Hartree  2621.88307  2644.28320  2455.36916    14.70211  -388.31487  -156.92912
  E(xc)   -3990.87851 -3989.60122 -3991.28583    -0.15798    -0.61851    -1.43034
  Local    2148.41256  2144.66791  2593.95781   -26.82282   878.34530   304.46744
  n-local -2672.47870 -2672.47870 -2672.47870     0.00000     0.00000     0.00000
  augment  1409.48970  1409.48970  1409.48970     0.00000     0.00000     0.00000
  Kinetic 10512.16130 10490.81840 10492.42924     7.63009    -5.96113     1.49976
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.66133   -33.64956   -33.28962     7.18023    -1.04550     8.62548
  in kB     -13.25623   -23.90324   -23.64755     5.10054    -0.74268     6.12718
  external pressure =      -20.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -1.71 kB
  Total+kin.     4.668      -5.278      -4.529       6.408      -3.201       5.833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.84094467 eV

  energy  without entropy=    -1435.80342227  energy(sigma->0) =    -1435.82843720
 
 d Force =-0.4964138E+00[-0.623E+00,-0.370E+00]  d Energy =-0.4965812E+00 0.167E-03
 d Force =-0.1469029E+02[-0.166E+02,-0.128E+02]  d Ewald  =-0.1469179E+02 0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.840945  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.442257 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5453: real time    0.6033
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4627.41       4586.06

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.5626: real time   18.4281


--------------------------------------- Iteration   3456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0950
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8156: real time    3.8160
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9459: real time    4.0016

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4953707E+00  (-0.4995844E-02)
 number of electron     895.9999415 magnetization 
 augmentation part      199.6679779 magnetization 

  free energy =  -0.143534553841E+04  energy without entropy=  -0.143530459791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1057
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6235: real time    3.6270
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7542: real time    3.8255

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8136056E-02  (-0.8804673E-02)
 number of electron     895.9999415 magnetization 
 augmentation part      199.6633656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.1139  2.1139  1.9450  1.6032  1.3539  1.3539  1.1528  1.1528  0.7962  0.7962
  0.9496  0.9496  0.9629  0.7610  0.7610  0.6752  0.6752  0.6338  0.6338  0.4900
  0.4900  0.3967  0.3967  0.4224  0.4224  0.5192  0.5192  0.2595  0.2595  0.3759
  0.3759  0.4159  0.4159  0.3215  0.3379  0.3379  0.3494  0.3494

  free energy =  -0.143535367447E+04  energy without entropy=  -0.143531288831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1081
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4512: real time    3.4515
       DOS:  cpu time    0.0020: real time    0.0158
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6228: real time    3.6707

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3648141E-03  (-0.5157451E-03)
 number of electron     895.9999415 magnetization 
 augmentation part      199.6652142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.1394  2.1394  1.9475  1.6123  1.6123  1.1885  1.1885  1.2062  1.2062  0.8147
  0.8147  0.9375  0.9375  0.8169  0.7120  0.7120  0.7286  0.6102  0.6102  0.4516
  0.4516  0.6015  0.4905  0.4905  0.4221  0.4221  0.2539  0.2539  0.3702  0.3702
  0.4627  0.4376  0.4108  0.4108  0.3434  0.3434  0.3288  0.3288  0.3285

  free energy =  -0.143535403928E+04  energy without entropy=  -0.143531338907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3456(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0846
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2318: real time    2.2321
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3113: real time    2.3425

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3127682E-04  (-0.6088637E-04)
 number of electron     895.9999415 magnetization 
 augmentation part      199.6652142 magnetization 

  free energy =  -0.143535407056E+04  energy without entropy=  -0.143531339930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.78877-17071.45911-17350.62549    16.16073  -478.29654  -133.67581
  Hartree  2624.96310  2656.33323  2454.20612    17.14951  -382.59215  -154.29668
  E(xc)   -3991.19535 -3989.86909 -3991.60358    -0.13561    -0.74520    -1.40445
  Local    2140.59078  2119.84816  2601.56943   -33.11804   866.71036   296.40230
  n-local -2673.08822 -2673.08822 -2673.08822     0.00000     0.00000     0.00000
  augment  1409.41221  1409.41221  1409.41221     0.00000     0.00000     0.00000
  Kinetic 10513.33363 10492.68261 10493.64339     7.31956    -6.06702     1.53377
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.40409   -31.77169   -32.11761     7.37615    -0.99056     8.55914
  in kB     -12.36314   -22.56928   -22.81501     5.23971    -0.70365     6.08005
  external pressure =      -19.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -0.69 kB
  Total+kin.     5.523      -3.907      -3.690       6.457      -3.331       5.811


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.35407056 eV

  energy  without entropy=    -1435.31339930  energy(sigma->0) =    -1435.34051347
 
 d Force =-0.4868352E+00[-0.613E+00,-0.361E+00]  d Energy =-0.4868741E+00 0.389E-04
 d Force =-0.1408098E+02[-0.159E+02,-0.122E+02]  d Ewald  =-0.1408261E+02 0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1471


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0062
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.354071  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.955383 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5411: real time    0.6857
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36882.70 KBytes
  max/ min on nodes  :       4626.98       4592.11

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.5973: real time   16.0880


--------------------------------------- Iteration   3457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0802
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7690: real time    3.7694
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0640
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9001: real time    3.9444

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4788357E+00  (-0.4456348E-02)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6767429 magnetization 

  free energy =  -0.143487520362E+04  energy without entropy=  -0.143483109865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.1091
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6354: real time    3.6357
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8390

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7522719E-02  (-0.8262229E-02)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6737980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1038  2.1038  1.8206  1.8206  1.3346  1.3346  1.3374  1.3374  0.9806  0.9806
  0.9542  0.9542  0.6308  0.6308  0.6512  0.6512  0.4971  0.4971  0.5725  0.5725
  0.5943  0.4270  0.4270  0.5546  0.2677  0.2677  0.3708  0.3708  0.4741  0.2928
  0.3253  0.3253  0.3307  0.4138  0.3836  0.3836

  free energy =  -0.143488272634E+04  energy without entropy=  -0.143483858552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0823
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3631: real time    3.3634
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4918: real time    3.5400

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3379940E-03  (-0.4983795E-03)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6754752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1693  2.1693  1.8253  1.7332  1.5084  1.5084  1.3730  1.3730  1.0159  1.0159
  0.9159  0.9159  0.6156  0.6156  0.6521  0.6521  0.5915  0.5915  0.4767  0.4767
  0.5720  0.5720  0.4104  0.4104  0.5011  0.2752  0.2752  0.2784  0.2784  0.4003
  0.4003  0.4063  0.4063  0.4291  0.3339  0.3648  0.3648

  free energy =  -0.143488306434E+04  energy without entropy=  -0.143483892121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3457(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0842
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2189: real time    2.2191
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2821: real time    2.3301

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3823855E-04  (-0.5912453E-04)
 number of electron     895.9999506 magnetization 
 augmentation part      199.6754752 magnetization 

  free energy =  -0.143488310258E+04  energy without entropy=  -0.143483896057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5521: real time    0.5523
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17061.31354-17058.51049-17354.73305    20.18951  -472.38820  -128.48456
  Hartree  2627.23663  2667.47433  2453.50029    19.13437  -377.32032  -151.63636
  E(xc)   -3991.50145 -3990.14883 -3991.92000    -0.11582    -0.86012    -1.37522
  Local    2134.86299  2096.57444  2607.30388   -38.59369   855.76052   288.38113
  n-local -2673.71612 -2673.71612 -2673.71612     0.00000     0.00000     0.00000
  augment  1409.30853  1409.30853  1409.30853     0.00000     0.00000     0.00000
  Kinetic 10514.34236 10494.62654 10494.91498     6.90087    -6.07131     1.47718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.41209   -30.02308   -30.97297     7.51524    -0.87943     8.36217
  in kB     -11.65846   -21.32714   -22.00191     5.33851    -0.62471     5.94014
  external pressure =      -18.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      0.23 kB
  Total+kin.     6.208      -2.651      -2.861       6.447      -3.407       5.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.88310258 eV

  energy  without entropy=    -1434.83896057  energy(sigma->0) =    -1434.86838857
 
 d Force =-0.4706939E+00[-0.596E+00,-0.345E+00]  d Energy =-0.4709680E+00 0.274E-03
 d Force =-0.1331506E+02[-0.151E+02,-0.115E+02]  d Ewald  =-0.1331676E+02 0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1123


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0060
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.883103  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.484415 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5359: real time    0.6134
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4622.91       4591.55

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4102: real time   15.7792


--------------------------------------- Iteration   3458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0731
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7500: real time    3.7503
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8781: real time    3.9251

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4565999E+00  (-0.5405860E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6860797 magnetization 

  free energy =  -0.143442646442E+04  energy without entropy=  -0.143437856179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0971
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5892: real time    3.5895
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7192: real time    3.7725

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8014210E-02  (-0.8737782E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6838376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.1781  2.1781  1.9076  1.7020  1.7020  1.4834  1.4834  1.4060  1.1551  1.1551
  0.9284  0.9284  0.7161  0.7161  0.6064  0.6064  0.5224  0.5224  0.6286  0.6286
  0.5993  0.5993  0.5490  0.5490  0.4317  0.4317  0.2590  0.2590  0.2762  0.2762
  0.4417  0.4417  0.4038  0.4038  0.3156  0.3584  0.3584  0.4032  0.4032

  free energy =  -0.143443447863E+04  energy without entropy=  -0.143438666165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0670: real time    0.1043
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4709: real time    3.4713
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6318: real time    3.6667

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3782612E-03  (-0.5213387E-03)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6840095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.0788  1.8642  1.8642  1.8769  1.8769  1.4124  1.4124  1.2436  1.2436  0.8271
  0.8271  0.8858  0.6829  0.6829  0.6401  0.6401  0.6487  0.5234  0.5234  0.5411
  0.4485  0.4485  0.4008  0.4008  0.2451  0.2549  0.3277  0.3277  0.4490  0.4490
  0.3035  0.3995  0.3995  0.3496  0.3496

  free energy =  -0.143443485689E+04  energy without entropy=  -0.143438684858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3458(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0716
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2289: real time    2.2292
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2902: real time    2.3284

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1485830E-04  (-0.6164468E-04)
 number of electron     895.9999593 magnetization 
 augmentation part      199.6840095 magnetization 

  free energy =  -0.143443487175E+04  energy without entropy=  -0.143438687636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.2020: real time    0.2019
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17058.28087-17046.51510-17357.35740    23.86989  -466.86524  -123.46059
  Hartree  2628.71661  2678.36367  2453.27044    20.59284  -372.07880  -149.13668
  E(xc)   -3991.78738 -3990.42727 -3992.22042    -0.09272    -0.96681    -1.33807
  Local    2131.41250  2074.44704  2611.14608   -43.13621   845.10370   280.69591
  n-local -2674.38984 -2674.38984 -2674.38984     0.00000     0.00000     0.00000
  augment  1409.19749  1409.19749  1409.19749     0.00000     0.00000     0.00000
  Kinetic 10515.17160 10496.57372 10496.18837     6.38052    -5.96823     1.30896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.59137   -28.38176   -29.79675     7.61433    -0.77538     8.06953
  in kB     -11.07545   -20.16121   -21.16637     5.40890    -0.55080     5.73226
  external pressure =      -17.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      1.10 kB
  Total+kin.     6.794      -1.498      -2.001       6.391      -3.468       5.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43487175 eV

  energy  without entropy=    -1434.38687636  energy(sigma->0) =    -1434.41887329
 
 d Force =-0.4478232E+00[-0.572E+00,-0.324E+00]  d Energy =-0.4482308E+00 0.408E-03
 d Force =-0.1240176E+02[-0.142E+02,-0.106E+02]  d Ewald  =-0.1240353E+02 0.177E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.434872  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.036184 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5370: real time    0.6432
    FEWALD:  cpu time    0.0091: real time    0.0093

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4623.33       4589.44

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5001: real time   15.9177


--------------------------------------- Iteration   3459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1056
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7695: real time    3.7701
       DOS:  cpu time    0.0018: real time    0.0036
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8986: real time    3.9673

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4273160E+00  (-0.6737184E-02)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6950467 magnetization 

  free energy =  -0.143400754090E+04  energy without entropy=  -0.143395579193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0751
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5946: real time    3.5949
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7237: real time    3.7634

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8655766E-02  (-0.9328893E-02)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6938662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  1.9910  1.9910  1.9935  1.8686  1.8686  1.3973  1.3973  1.2844  1.2844  0.9913
  0.9913  0.9085  0.7510  0.7510  0.6352  0.6352  0.6831  0.5572  0.5572  0.5838
  0.2210  0.4154  0.4154  0.4853  0.4853  0.3350  0.3350  0.3904  0.3904  0.2857
  0.2993  0.4267  0.4267  0.4210  0.4210  0.3227  0.3683

  free energy =  -0.143401619666E+04  energy without entropy=  -0.143396446598E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0677
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4291: real time    3.4295
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5581: real time    3.5920

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4142546E-03  (-0.5544423E-03)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6941966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.0238  2.0238  1.8630  1.8630  1.9587  1.4061  1.4061  1.3107  1.3107  0.9776
  0.9776  0.9841  0.7364  0.7364  0.6728  0.6728  0.6823  0.6285  0.5556  0.5556
  0.2273  0.3956  0.3956  0.4913  0.4913  0.3579  0.3579  0.3382  0.3382  0.3115
  0.3324  0.3324  0.4507  0.4507  0.4158  0.4158  0.4064  0.3458

  free energy =  -0.143401661092E+04  energy without entropy=  -0.143396490721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3459(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0581: real time    0.1180
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    2.2612: real time    2.2614
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3461: real time    2.4068

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3485946E-04  (-0.6611891E-04)
 number of electron     895.9999715 magnetization 
 augmentation part      199.6941966 magnetization 

  free energy =  -0.143401664578E+04  energy without entropy=  -0.143396492825E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0655
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.77509-17035.61250-17358.41386    27.15415  -461.81090  -118.66396
  Hartree  2629.19453  2688.28240  2454.15395    21.42320  -367.02529  -146.61611
  E(xc)   -3992.03519 -3990.70147 -3992.49079    -0.06294    -1.05804    -1.29150
  Local    2130.55913  2054.26265  2612.31208   -46.59375   834.99920   273.22316
  n-local -2675.09654 -2675.09654 -2675.09654     0.00000     0.00000     0.00000
  augment  1409.10593  1409.10593  1409.10593     0.00000     0.00000     0.00000
  Kinetic 10515.79011 10498.59325 10497.46410     5.77802    -5.81284     1.03309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.88860   -26.79774   -28.59661     7.69869    -0.70787     7.68467
  in kB     -10.57624   -19.03600   -20.31384     5.46883    -0.50284     5.45887
  external pressure =      -16.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      1.93 kB
  Total+kin.     7.319      -0.415      -1.114       6.310      -3.533       5.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.01664578 eV

  energy  without entropy=    -1433.96492825  energy(sigma->0) =    -1433.99940660
 
 d Force =-0.4178205E+00[-0.541E+00,-0.295E+00]  d Energy =-0.4182260E+00 0.405E-03
 d Force =-0.1135026E+02[-0.131E+02,-0.957E+01]  d Ewald  =-0.1135205E+02 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1224


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.016646  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.617958 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5256: real time    0.6163
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4624.73       4590.42

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4713: real time   15.8609


--------------------------------------- Iteration   3460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1041
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8155: real time    3.8158
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9420: real time    4.0078

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3905306E+00  (-0.7079587E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7054631 magnetization 

  free energy =  -0.143362608037E+04  energy without entropy=  -0.143357168608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1007
    SETDIJ:  cpu time    0.0244: real time    0.0255
     EDDAV:  cpu time    3.6470: real time    3.6474
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7761: real time    3.8421

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8544651E-02  (-0.9260862E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7019855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.1800  2.0666  2.0666  1.5778  1.5778  1.2999  1.2999  1.1383  1.1383  1.1295
  0.9254  0.7654  0.7654  0.6950  0.6950  0.4827  0.4827  0.6370  0.5938  0.5938
  0.5384  0.4002  0.4002  0.4636  0.4636  0.2415  0.2969  0.2969  0.2835  0.4094
  0.4094  0.3345  0.3345  0.3674  0.3674

  free energy =  -0.143363462502E+04  energy without entropy=  -0.143358031666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0767
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4851: real time    3.4855
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6262: real time    3.6573

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4415963E-03  (-0.5534447E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7023469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.1871  2.1871  2.0054  1.5902  1.5902  1.3191  1.3191  1.1486  1.1486  1.1192
  0.7956  0.7956  0.9306  0.7701  0.7701  0.5039  0.5039  0.6235  0.5809  0.5809
  0.5424  0.5424  0.3877  0.3877  0.4438  0.4438  0.2417  0.2746  0.2746  0.3018
  0.3018  0.4054  0.4054  0.3347  0.3652  0.3652

  free energy =  -0.143363506661E+04  energy without entropy=  -0.143358074603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3460(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0952
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2901: real time    2.2903
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3642: real time    2.4152

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3441855E-04  (-0.6671047E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.7023469 magnetization 

  free energy =  -0.143363510103E+04  energy without entropy=  -0.143358074923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0665: real time    0.0665
    FORHAR:  cpu time    0.0436: real time    0.0437
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.87408-17025.91557-17357.83432    29.99444  -457.29463  -114.16182
  Hartree  2628.43230  2697.51495  2455.69930    21.74849  -362.34919  -144.37730
  E(xc)   -3992.25236 -3990.96924 -3992.73179    -0.02825    -1.13722    -1.24176
  Local    2132.49149  2035.82348  2611.14010   -49.08539   825.72145   266.30790
  n-local -2675.79603 -2675.79603 -2675.79603     0.00000     0.00000     0.00000
  augment  1409.02092  1409.02092  1409.02092     0.00000     0.00000     0.00000
  Kinetic 10516.20226 10500.60791 10498.71030     5.11069    -5.61746     0.68503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.40698   -25.34505   -27.42300     7.73998    -0.67705     7.21205
  in kB     -10.23412   -18.00406   -19.48015     5.49815    -0.48095     5.12314
  external pressure =      -15.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      2.67 kB
  Total+kin.     7.714       0.544      -0.235       6.185      -3.596       5.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.63510103 eV

  energy  without entropy=    -1433.58074923  energy(sigma->0) =    -1433.61698376
 
 d Force =-0.3810134E+00[-0.503E+00,-0.259E+00]  d Energy =-0.3815447E+00 0.531E-03
 d Force =-0.1017555E+02[-0.119E+02,-0.842E+01]  d Ewald  =-0.1017731E+02 0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.635101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.236414 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5333: real time    0.6089
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4619.11       4591.41

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6577: real time   16.0386


--------------------------------------- Iteration   3461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0827
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.7761: real time    3.7766
       DOS:  cpu time    0.0020: real time    0.0074
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9052: real time    3.9644

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3475521E+00  (-0.7056668E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7132130 magnetization 

  free energy =  -0.143328751451E+04  energy without entropy=  -0.143323261686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0888
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5702: real time    3.5706
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7131: real time    3.7466

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8393694E-02  (-0.8989139E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7094708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1981  2.1981  1.9967  1.6161  1.6161  1.2908  1.2908  1.1912  1.1912  1.1919
  0.9335  0.9335  0.9120  0.7859  0.7859  0.5858  0.5858  0.3984  0.3984  0.4788
  0.4788  0.6048  0.5534  0.5534  0.2085  0.5112  0.5112  0.2916  0.2916  0.2843
  0.4428  0.4428  0.4035  0.4035  0.3268  0.3664  0.3664  0.3607

  free energy =  -0.143329590820E+04  energy without entropy=  -0.143324103913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4165: real time    3.4169
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5630: real time    3.5830

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4343339E-03  (-0.5247513E-03)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7100063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2393  2.1798  2.0155  1.6243  1.6243  1.3177  1.3177  1.1960  1.1960  1.0613
  1.0613  0.9876  0.9876  0.7491  0.7491  0.7227  0.7227  0.5947  0.5947  0.4934
  0.4934  0.3437  0.3437  0.2086  0.4654  0.4654  0.5170  0.5170  0.2844  0.3184
  0.3184  0.4226  0.4226  0.4262  0.3273  0.3746  0.3746  0.3734  0.3734

  free energy =  -0.143329634254E+04  energy without entropy=  -0.143324138813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3461(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0713
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3044: real time    2.3046
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3826: real time    2.4061

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4452583E-04  (-0.6892650E-04)
 number of electron     895.9999947 magnetization 
 augmentation part      199.7100063 magnetization 

  free energy =  -0.143329638706E+04  energy without entropy=  -0.143324143713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5573: real time    0.5680
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0412: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17058.64573-17017.50698-17355.57402    32.34634  -453.37348  -110.02880
  Hartree  2626.63089  2705.69050  2458.00564    21.49845  -358.15017  -142.24460
  E(xc)   -3992.43495 -3991.22901 -3992.93793     0.00997    -1.20571    -1.18886
  Local    2137.06790  2019.60294  2607.46212   -50.53877   817.44024   259.82696
  n-local -2676.49331 -2676.49331 -2676.49331     0.00000     0.00000     0.00000
  augment  1408.93721  1408.93721  1408.93721     0.00000     0.00000     0.00000
  Kinetic 10516.41000 10502.60498 10499.94170     4.40873    -5.39283     0.29793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.15947   -24.02516   -26.29007     7.72473    -0.68196     6.66263
  in kB     -10.05830   -17.06647   -18.67537     5.48733    -0.48443     4.73285
  external pressure =      -15.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      3.32 kB
  Total+kin.     7.969       1.377       0.624       6.009      -3.653       4.737


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29638706 eV

  energy  without entropy=    -1433.24143713  energy(sigma->0) =    -1433.27807042
 
 d Force =-0.3381632E+00[-0.459E+00,-0.218E+00]  d Energy =-0.3387140E+00 0.551E-03
 d Force =-0.8895358E+01[-0.106E+02,-0.715E+01]  d Ewald  =-0.8897043E+01 0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1921


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.296387  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.897700 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5437: real time    0.7454
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4622.91       4597.31

    ORTHCH:  cpu time    0.2508: real time    0.2509
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5353: real time   16.0799


--------------------------------------- Iteration   3462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0751
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8404: real time    3.8407
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0564: real time    0.0741
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9697: real time    4.0208

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2997940E+00  (-0.6910440E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7174131 magnetization 

  free energy =  -0.143299654855E+04  energy without entropy=  -0.143294405378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0751: real time    0.1061
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6273: real time    3.6276
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8275

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8689429E-02  (-0.9377175E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7147905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1157  2.1157  1.9618  1.6940  1.4324  1.4025  1.4025  1.2422  1.2422  0.8872
  0.8872  0.8042  0.8042  0.8304  0.7821  0.5897  0.5897  0.5380  0.5380  0.1579
  0.3515  0.3515  0.5148  0.5148  0.2915  0.2915  0.2843  0.4728  0.4728  0.4262
  0.4262  0.3641  0.3641  0.4062  0.3810  0.3810

  free energy =  -0.143300523798E+04  energy without entropy=  -0.143295280495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4181: real time    3.4184
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5563: real time    3.5822

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4211088E-03  (-0.5563548E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7163197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1381  2.1381  1.9538  1.6040  1.6040  1.5932  1.2853  1.2853  1.3136  0.8176
  0.8176  0.8633  0.8633  0.8487  0.7071  0.5324  0.5324  0.6380  0.6380  0.1549
  0.5264  0.5264  0.3505  0.3505  0.4093  0.4093  0.4933  0.4933  0.4666  0.4666
  0.2899  0.2899  0.3527  0.3527  0.3322  0.4126  0.3714

  free energy =  -0.143300565909E+04  energy without entropy=  -0.143295310254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3462(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0731
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2759: real time    2.2761
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3496: real time    2.3768

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4615625E-04  (-0.6819847E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7163197 magnetization 

  free energy =  -0.143300570524E+04  energy without entropy=  -0.143295316980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5533: real time    0.5535
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17062.14283-17010.43686-17351.61148    34.16927  -450.09080  -106.34578
  Hartree  2623.59605  2713.01166  2461.22339    20.64707  -354.05779  -140.17140
  E(xc)   -3992.56724 -3991.47167 -3993.10629     0.05221    -1.25816    -1.13072
  Local    2144.59008  2005.47168  2601.07466   -50.89605   809.82287   253.80845
  n-local -2677.18059 -2677.18059 -2677.18059     0.00000     0.00000     0.00000
  augment  1408.87495  1408.87495  1408.87495     0.00000     0.00000     0.00000
  Kinetic 10516.38193 10504.52140 10501.15282     3.71252    -5.16938    -0.10043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.07912   -22.84090   -25.20401     7.68501    -0.75326     6.06012
  in kB     -10.00122   -16.22522   -17.90387     5.45911    -0.53509     4.30486
  external pressure =      -14.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.89 kB
  Total+kin.     8.133       2.082       1.458       5.808      -3.724       4.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.00570524 eV

  energy  without entropy=    -1432.95316980  energy(sigma->0) =    -1432.98819343
 
 d Force =-0.2902204E+00[-0.410E+00,-0.170E+00]  d Energy =-0.2906818E+00 0.461E-03
 d Force =-0.7534563E+01[-0.927E+01,-0.579E+01]  d Ewald  =-0.7536092E+01 0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.005705  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.607018 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5316: real time    0.6276
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4623.47       4595.48

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6204: real time   15.9400


--------------------------------------- Iteration   3463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0895
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7963: real time    3.7968
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9268: real time    3.9780

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2477805E+00  (-0.6969942E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7264580 magnetization 

  free energy =  -0.143275787857E+04  energy without entropy=  -0.143271136772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0912
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5856: real time    3.5859
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7276: real time    3.7718

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8527209E-02  (-0.9194452E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7204563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.2327  2.0169  2.0169  1.8033  1.8033  1.4286  1.4286  1.3014  1.3014  0.9067
  0.9067  0.8853  0.8853  0.7383  0.7383  0.5885  0.5885  0.7347  0.7347  0.5441
  0.5441  0.1675  0.3420  0.3420  0.4950  0.4950  0.4803  0.4803  0.2821  0.2821
  0.4578  0.4170  0.4170  0.3597  0.3597  0.3408  0.3408  0.3969  0.3969

  free energy =  -0.143276640578E+04  energy without entropy=  -0.143272006911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5021: real time    3.5024
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6322: real time    3.6646

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4187056E-03  (-0.5733943E-03)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7217727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.1441  2.1441  2.0384  1.6590  1.6590  1.4949  1.3144  1.3144  0.9789  0.9789
  0.8822  0.8822  0.8680  0.8680  0.5620  0.5620  0.1717  0.5188  0.5188  0.5978
  0.5978  0.3398  0.3398  0.4750  0.4750  0.4056  0.4056  0.3662  0.3662  0.3044
  0.3232  0.3443  0.3443  0.3945  0.4191

  free energy =  -0.143276682449E+04  energy without entropy=  -0.143272032534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3463(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0749
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3192: real time    2.3194
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3926: real time    2.4210

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1849395E-04  (-0.7322266E-04)
 number of electron     895.9999898 magnetization 
 augmentation part      199.7217727 magnetization 

  free energy =  -0.143276684298E+04  energy without entropy=  -0.143272041064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17067.40226-17004.71712-17345.94900    35.42747  -447.47329  -103.19536
  Hartree  2619.54173  2719.32043  2465.42530    19.51695  -350.50711  -138.51799
  E(xc)   -3992.65479 -3991.69685 -3993.23940     0.09434    -1.29897    -1.07291
  Local    2154.76159  1993.58025  2591.84971   -50.50151   803.36251   248.69309
  n-local -2677.86446 -2677.86446 -2677.86446     0.00000     0.00000     0.00000
  augment  1408.81495  1408.81495  1408.81495     0.00000     0.00000     0.00000
  Kinetic 10516.14981 10506.30504 10502.34430     3.05311    -4.92434    -0.45891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.28489   -21.88924   -24.25008     7.59038    -0.84119     5.44793
  in kB     -10.14739   -15.54920   -17.22624     5.39189    -0.59755     3.86998
  external pressure =      -14.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      4.31 kB
  Total+kin.     8.121       2.592       2.203       5.561      -3.772       4.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.76684298 eV

  energy  without entropy=    -1432.72041064  energy(sigma->0) =    -1432.75136554
 
 d Force =-0.2385277E+00[-0.357E+00,-0.120E+00]  d Energy =-0.2388623E+00 0.335E-03
 d Force =-0.6121189E+01[-0.786E+01,-0.438E+01]  d Ewald  =-0.6122559E+01 0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1117


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.766843  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.368156 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5246: real time    0.6000
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4624.88       4593.66

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6238: real time   15.9576


--------------------------------------- Iteration   3464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1117
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8228: real time    3.8232
       DOS:  cpu time    0.0022: real time    0.0077
    CHARGE:  cpu time    0.0593: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9497: real time    4.0306

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1946248E+00  (-0.7239784E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7283700 magnetization 

  free energy =  -0.143257219967E+04  energy without entropy=  -0.143253523076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0726
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5918: real time    3.5921
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7308: real time    3.7585

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9353688E-02  (-0.1008815E-01)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7253239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8103
  2.0866  2.0866  2.0253  2.0253  1.6134  1.6134  1.3235  1.3235  1.1280  1.1280
  0.8911  0.8911  0.9097  0.9097  0.5816  0.5816  0.6365  0.6365  0.1671  0.5063
  0.5063  0.5128  0.5128  0.3735  0.3735  0.5303  0.2736  0.2736  0.4438  0.4438
  0.4257  0.4127  0.4127  0.3274  0.3642  0.3642  0.3672

  free energy =  -0.143258155335E+04  energy without entropy=  -0.143254454043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0795
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.5420: real time    3.5423
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6854: real time    3.7165

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4387758E-03  (-0.6205719E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7259187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8114
  2.0721  2.0721  2.0962  2.0962  1.5964  1.5964  1.3329  1.3329  1.1817  1.1817
  0.9102  0.9102  0.9213  0.9213  0.7033  0.7033  0.5786  0.5786  0.1882  0.4967
  0.4967  0.5674  0.5674  0.3768  0.3768  0.5077  0.2837  0.2837  0.3751  0.3751
  0.4571  0.4043  0.4043  0.4148  0.4148  0.3273  0.3642  0.3642

  free energy =  -0.143258199213E+04  energy without entropy=  -0.143254491499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3464(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0611: real time    0.1051
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2850: real time    2.2852
       DOS:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.3735: real time    2.4193

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3915180E-04  (-0.7301563E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7259187 magnetization 

  free energy =  -0.143258203128E+04  energy without entropy=  -0.143254501932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.44051-17000.32621-17338.61315    36.09122  -445.53397  -100.66144
  Hartree  2614.51191  2724.37667  2470.36367    17.97260  -347.24421  -136.84929
  E(xc)   -3992.69673 -3991.90206 -3993.33132     0.13909    -1.33258    -1.01156
  Local    2167.61916  1984.20353  2580.11977   -49.17946   797.79202   244.09958
  n-local -2678.50736 -2678.50736 -2678.50736     0.00000     0.00000     0.00000
  augment  1408.77541  1408.77541  1408.77541     0.00000     0.00000     0.00000
  Kinetic 10515.71494 10507.91995 10503.50802     2.44288    -4.62184    -0.76616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.65467   -21.09156   -23.31643     7.46633    -0.94058     4.81113
  in kB     -10.41006   -14.98256   -16.56302     5.30377    -0.66815     3.41763
  external pressure =      -13.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.64 kB
  Total+kin.     8.017       2.965       2.938       5.289      -3.791       3.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.58203128 eV

  energy  without entropy=    -1432.54501932  energy(sigma->0) =    -1432.56969396
 
 d Force =-0.1845607E+00[-0.303E+00,-0.659E-01]  d Energy =-0.1848117E+00 0.251E-03
 d Force =-0.4687301E+01[-0.643E+01,-0.294E+01]  d Ewald  =-0.4688440E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.582031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.183344 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5284: real time    0.6438
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4622.48       4593.09

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6822: real time   16.1061


--------------------------------------- Iteration   3465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0763
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8336: real time    3.8339
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9677: real time    4.0024

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1421899E+00  (-0.7853381E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7339434 magnetization 

  free energy =  -0.143243980222E+04  energy without entropy=  -0.143241436780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0659
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6113: real time    3.6117
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7437: real time    3.7712

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1029040E-01  (-0.1108858E-01)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7257027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1758  1.9399  1.9399  1.8504  1.6122  1.6122  1.2814  1.2814  0.8733  0.8733
  0.9032  0.9032  0.8526  0.8526  0.5260  0.5260  0.6049  0.5884  0.5884  0.4318
  0.4318  0.2331  0.2331  0.5073  0.5073  0.3678  0.3678  0.3964  0.3964  0.3412
  0.3412  0.4151  0.3679  0.3991  0.3923

  free energy =  -0.143245009262E+04  energy without entropy=  -0.143242457614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0639
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.4866: real time    3.4870
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6243: real time    3.6434

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5388421E-03  (-0.6612166E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7279443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.1725  2.0063  1.8481  1.8481  1.6795  1.6795  1.3095  1.3095  0.9522  0.9522
  0.9210  0.9210  0.7963  0.7963  0.7239  0.5814  0.5814  0.6127  0.6127  0.4344
  0.4344  0.2407  0.2407  0.5401  0.3717  0.3717  0.4088  0.4088  0.4279  0.4279
  0.3989  0.3989  0.3462  0.3462  0.3729  0.3465

  free energy =  -0.143245063146E+04  energy without entropy=  -0.143242503431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3465(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0719
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2612: real time    2.2619
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3398: real time    2.3621

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5524541E-04  (-0.8603856E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7279443 magnetization 

  free energy =  -0.143245068670E+04  energy without entropy=  -0.143242519133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0407
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.25081-16997.20702-17329.65412    36.13560  -444.26928   -98.82357
  Hartree  2608.42833  2728.18258  2476.08870    15.82535  -344.52997  -135.36993
  E(xc)   -3992.70788 -3992.09285 -3993.38892     0.18045    -1.35970    -0.95241
  Local    2183.05190  1977.19901  2565.74883   -46.75151   793.38997   240.34240
  n-local -2679.09500 -2679.09500 -2679.09500     0.00000     0.00000     0.00000
  augment  1408.71334  1408.71334  1408.71334     0.00000     0.00000     0.00000
  Kinetic 10515.15204 10509.32248 10504.59827     1.90062    -4.22234    -0.98963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.33955   -20.60894   -22.62038     7.29051    -0.99131     4.20685
  in kB     -10.89658   -14.63973   -16.06858     5.17888    -0.70419     2.98837
  external pressure =      -13.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.77 kB
  Total+kin.     7.712       3.091       3.507       4.976      -3.740       3.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.45068670 eV

  energy  without entropy=    -1432.42519133  energy(sigma->0) =    -1432.44218825
 
 d Force =-0.1309702E+00[-0.250E+00,-0.117E-01]  d Energy =-0.1313446E+00 0.374E-03
 d Force =-0.3266837E+01[-0.503E+01,-0.151E+01]  d Ewald  =-0.3267716E+01 0.879E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.450687  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.051999 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5247: real time    0.6270
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4620.94       4593.38

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6118: real time   15.9206


--------------------------------------- Iteration   3466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1055
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7357: real time    3.7361
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8612: real time    3.9336

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.8986700E-01  (-0.5486266E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.7298319 magnetization 

  free energy =  -0.143236076445E+04  energy without entropy=  -0.143234671717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0940
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6250: real time    3.6254
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7733: real time    3.8098

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8681918E-02  (-0.9522058E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.7264030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.1720  2.0237  1.8895  1.8895  1.6236  1.6236  1.3597  1.3597  1.0379  1.0379
  0.9098  0.9098  0.6605  0.6605  0.7551  0.7551  0.6787  0.6787  0.6418  0.4454
  0.4454  0.5222  0.5222  0.2489  0.2489  0.2791  0.3591  0.3591  0.4185  0.4185
  0.4614  0.4614  0.4310  0.4310  0.3235  0.3527  0.3527  0.3910

  free energy =  -0.143236944637E+04  energy without entropy=  -0.143235540457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.1024
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.3761: real time    3.3764
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5263: real time    3.5752

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4246193E-03  (-0.5761295E-03)
 number of electron     896.0000152 magnetization 
 augmentation part      199.7271631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.1723  1.9893  1.8590  1.8590  1.6858  1.6858  1.3879  1.3879  1.0731  1.0731
  0.9079  0.9079  0.8793  0.8793  0.6779  0.6779  0.6230  0.6230  0.6006  0.5433
  0.5433  0.4654  0.4654  0.4347  0.4347  0.2510  0.2510  0.3131  0.3131  0.4688
  0.4688  0.4002  0.4002  0.4605  0.3064  0.3481  0.3481  0.4050  0.3490

  free energy =  -0.143236987099E+04  energy without entropy=  -0.143235596704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3466(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.2832: real time    2.2834
       DOS:  cpu time    0.0018: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    2.3467: real time    2.3882

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4867703E-04  (-0.6986987E-04)
 number of electron     896.0000152 magnetization 
 augmentation part      199.7271631 magnetization 

  free energy =  -0.143236991967E+04  energy without entropy=  -0.143235593169E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0637: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0025
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.80136-16995.26952-17319.14286    35.53990  -443.66103   -97.75725
  Hartree  2600.93077  2731.31141  2482.67224    13.23917  -342.23084  -134.34431
  E(xc)   -3992.67982 -3992.25829 -3993.40274     0.21827    -1.38721    -0.89118
  Local    2201.52396  1972.04412  2548.86207   -43.34717   789.96699   237.78350
  n-local -2679.61273 -2679.61273 -2679.61273     0.00000     0.00000     0.00000
  augment  1408.67841  1408.67841  1408.67841     0.00000     0.00000     0.00000
  Kinetic 10514.47056 10510.47596 10505.55976     1.43681    -3.68658    -1.13681
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.12168   -20.26211   -22.01733     7.08697    -0.99868     3.65395
  in kB     -11.45217   -14.39336   -15.64019     5.03428    -0.70942     2.59562
  external pressure =      -13.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.82 kB
  Total+kin.     7.355       3.102       4.008       4.641      -3.624       3.056


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36991967 eV

  energy  without entropy=    -1432.35593169  energy(sigma->0) =    -1432.36525701
 
 d Force =-0.8035920E-01[-0.201E+00, 0.400E-01]  d Energy =-0.8076704E-01 0.408E-03
 d Force =-0.1897365E+01[-0.368E+01,-0.118E+00]  d Ewald  =-0.1897953E+01 0.587E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.369920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.971232 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5330: real time    0.6251
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4622.91       4597.31

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4584: real time   15.8589


--------------------------------------- Iteration   3467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0790
    SETDIJ:  cpu time    0.0247: real time    0.0292
     EDDAV:  cpu time    3.7062: real time    3.7065
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8323: real time    3.8789

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4492391E-01  (-0.6055381E-02)
 number of electron     896.0000548 magnetization 
 augmentation part      199.7315965 magnetization 

  free energy =  -0.143232494709E+04  energy without entropy=  -0.143232032161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0744
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6604: real time    3.6608
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8303

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9107210E-02  (-0.9820671E-02)
 number of electron     896.0000548 magnetization 
 augmentation part      199.7263620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2500  2.0259  1.9640  1.9640  1.5140  1.5140  1.3650  1.1325  1.1325  0.9881
  0.9881  0.8382  0.8382  0.6972  0.6972  0.7356  0.5063  0.5063  0.2243  0.4257
  0.4257  0.5366  0.5366  0.3200  0.3200  0.2944  0.3897  0.3897  0.4487  0.4487
  0.5018  0.4801  0.3399  0.3592  0.3592  0.4267

  free energy =  -0.143233405429E+04  energy without entropy=  -0.143232988408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0655
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4078: real time    3.4081
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5468: real time    3.5690

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4337011E-03  (-0.5997491E-03)
 number of electron     896.0000548 magnetization 
 augmentation part      199.7263920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.2490  1.9783  1.9773  1.9773  1.5598  1.5598  1.3810  1.1292  1.1292  1.0064
  1.0064  0.8455  0.8455  0.7134  0.7134  0.7385  0.2129  0.5292  0.5292  0.4090
  0.4090  0.5485  0.5485  0.2957  0.2957  0.5014  0.5014  0.4298  0.4298  0.4091
  0.4091  0.4727  0.3016  0.3428  0.3428  0.3844  0.3844

  free energy =  -0.143233448800E+04  energy without entropy=  -0.143233016753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3467(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0664
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2902: real time    2.2907
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3562: real time    2.3836

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3473715E-04  (-0.7874875E-04)
 number of electron     896.0000548 magnetization 
 augmentation part      199.7263920 magnetization 

  free energy =  -0.143233452273E+04  energy without entropy=  -0.143233027514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0412: real time    0.0429
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.03342-16994.39997-17307.16778    34.28691  -443.67903   -97.53022
  Hartree  2592.86096  2732.93129  2490.04772    10.25845  -340.33557  -133.73272
  E(xc)   -3992.61907 -3992.40200 -3993.36665     0.25107    -1.41711    -0.82626
  Local    2221.99547  1969.40237  2529.55577   -38.98868   787.45538   236.48531
  n-local -2680.06579 -2680.06579 -2680.06579     0.00000     0.00000     0.00000
  augment  1408.66427  1408.66427  1408.66427     0.00000     0.00000     0.00000
  Kinetic 10513.76137 10511.42641 10506.37159     1.03819    -3.00375    -1.21296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.06769   -20.07491   -21.59235     6.84594    -0.98008     3.18315
  in kB     -12.12418   -14.26037   -15.33830     4.86307    -0.69621     2.26118
  external pressure =      -13.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.75 kB
  Total+kin.     6.895       2.988       4.379       4.279      -3.458       2.811


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.33452273 eV

  energy  without entropy=    -1432.33027514  energy(sigma->0) =    -1432.33310687
 
 d Force =-0.3515058E-01[-0.158E+00, 0.873E-01]  d Energy =-0.3539694E-01 0.246E-03
 d Force =-0.6122190E+00[-0.242E+01, 0.119E+01]  d Ewald  =-0.6124925E+00 0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1327


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.334523  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.935835 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5362: real time    0.6468
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4621.64       4595.06

    ORTHCH:  cpu time    0.2550: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4759: real time   15.8357


--------------------------------------- Iteration   3468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0967
    SETDIJ:  cpu time    0.0262: real time    0.0272
     EDDAV:  cpu time    3.6867: real time    3.6870
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8151: real time    3.8757

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5760684E-02  (-0.5146903E-02)
 number of electron     896.0001043 magnetization 
 augmentation part      199.7285033 magnetization 

  free energy =  -0.143232872731E+04  energy without entropy=  -0.143233103986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0760
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6468: real time    3.6472
       DOS:  cpu time    0.0019: real time    0.0056
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7921: real time    3.8213

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7523533E-02  (-0.8286295E-02)
 number of electron     896.0001043 magnetization 
 augmentation part      199.7252495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2342  2.0150  1.9936  1.9936  1.6434  1.6434  1.2671  1.1640  1.1640  1.1194
  1.1194  0.8933  0.8933  0.7227  0.7227  0.6661  0.6661  0.7156  0.4903  0.4903
  0.4144  0.4144  0.5580  0.5580  0.2432  0.2765  0.2765  0.4937  0.4937  0.3980
  0.3980  0.2999  0.3086  0.3602  0.3602  0.3628  0.4353  0.4353  0.4455

  free energy =  -0.143233625085E+04  energy without entropy=  -0.143233843025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0831
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    3.4736: real time    3.4739
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6047: real time    3.6520

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3932534E-03  (-0.5102714E-03)
 number of electron     896.0001043 magnetization 
 augmentation part      199.7254610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.0995  2.0995  1.9214  1.9214  1.6412  1.3861  1.0788  1.0788  0.9677  0.9677
  0.6712  0.6712  0.7798  0.7798  0.7931  0.6227  0.6227  0.6228  0.5261  0.5261
  0.4149  0.4149  0.3852  0.3852  0.2400  0.2727  0.2727  0.4774  0.4774  0.4731
  0.3870  0.3870  0.3505  0.3778  0.4144

  free energy =  -0.143233664410E+04  energy without entropy=  -0.143233864256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3468(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0662
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1884: real time    2.1888
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2529: real time    2.2827

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3623964E-04  (-0.5987169E-04)
 number of electron     896.0001043 magnetization 
 augmentation part      199.7254610 magnetization 

  free energy =  -0.143233668034E+04  energy without entropy=  -0.143233876193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5498: real time    0.5501
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.86065-16994.46293-17293.83215    32.36162  -444.28184   -98.20087
  Hartree  2583.50594  2733.82164  2498.56202     6.81873  -338.87905  -133.44241
  E(xc)   -3992.52416 -3992.51394 -3993.26603     0.27722    -1.45209    -0.75781
  Local    2245.19109  1968.41917  2507.69395   -33.60458   785.90277   236.42149
  n-local -2680.46037 -2680.46037 -2680.46037     0.00000     0.00000     0.00000
  augment  1408.70099  1408.70099  1408.70099     0.00000     0.00000     0.00000
  Kinetic 10513.08222 10512.19132 10506.96232     0.68941    -2.17957    -1.22884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.99642   -19.93560   -21.27076     6.54240    -0.88977     2.79155
  in kB     -12.78391   -14.16142   -15.10986     4.64745    -0.63206     1.98300
  external pressure =      -14.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      4.65 kB
  Total+kin.     6.454       2.833       4.672       3.873      -3.212       2.613


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.33668034 eV

  energy  without entropy=    -1432.33876193  energy(sigma->0) =    -1432.33737420
 
 d Force = 0.2441535E-02[-0.122E+00, 0.127E+00]  d Energy = 0.2157605E-02 0.284E-03
 d Force = 0.5543029E+00[-0.129E+01, 0.240E+01]  d Ewald  = 0.5543572E+00-0.543E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.336680  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.937993 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5322: real time    0.6012
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4622.20       4594.92

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4006: real time   15.7291


--------------------------------------- Iteration   3469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0887
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7498: real time    3.7501
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8760: real time    3.9287

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2081076E-01  (-0.5345796E-02)
 number of electron     896.0001333 magnetization 
 augmentation part      199.7308407 magnetization 

  free energy =  -0.143235745486E+04  energy without entropy=  -0.143236223258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0598: real time    0.1083
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6168: real time    3.6172
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7698: real time    3.8227

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8712841E-02  (-0.9407348E-02)
 number of electron     896.0001333 magnetization 
 augmentation part      199.7245080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1314  2.0539  1.9510  1.9510  1.5637  1.5637  1.1919  1.0711  1.0711  0.9230
  0.9230  0.8925  0.8925  0.6370  0.6370  0.7358  0.6741  0.6741  0.5223  0.5223
  0.4128  0.4128  0.2549  0.2549  0.2431  0.3985  0.3985  0.4659  0.4659  0.3306
  0.4639  0.4639  0.4209  0.4209  0.3644  0.3954  0.3954

  free energy =  -0.143236616770E+04  energy without entropy=  -0.143237122517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0920
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4441: real time    3.4445
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5747: real time    3.6277

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4190239E-03  (-0.5619733E-03)
 number of electron     896.0001333 magnetization 
 augmentation part      199.7249386 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1454  2.0561  1.9308  1.9308  1.5820  1.5820  1.1245  1.1245  0.9961  0.9961
  0.9415  0.9415  0.9270  0.6403  0.6403  0.7570  0.6765  0.6765  0.5566  0.5566
  0.2597  0.2597  0.4084  0.4084  0.2589  0.4019  0.4019  0.3111  0.4597  0.4597
  0.4212  0.4212  0.3406  0.3572  0.4081  0.4523  0.4523  0.4659

  free energy =  -0.143236658672E+04  energy without entropy=  -0.143237157955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3469(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0750
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2276: real time    2.2278
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2917: real time    2.3304

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4543336E-04  (-0.6509786E-04)
 number of electron     896.0001333 magnetization 
 augmentation part      199.7249386 magnetization 

  free energy =  -0.143236663216E+04  energy without entropy=  -0.143237163716E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0643: real time    0.0662
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.17126-16995.30826-17279.25002    29.75146  -445.41887   -99.81604
  Hartree  2573.52351  2733.42941  2507.64663     2.85476  -337.81083  -133.66649
  E(xc)   -3992.40085 -3992.61057 -3993.11627     0.29720    -1.48741    -0.68551
  Local    2270.27936  1969.46028  2483.91166   -27.07060   785.21604   237.84809
  n-local -2680.71696 -2680.71696 -2680.71696     0.00000     0.00000     0.00000
  augment  1408.76194  1408.76194  1408.76194     0.00000     0.00000     0.00000
  Kinetic 10512.35982 10512.77902 10507.32814     0.36440    -1.27799    -1.19406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.99592   -19.83663   -21.06636     6.19722    -0.77906     2.48598
  in kB     -13.49391   -14.09111   -14.96466     4.40225    -0.55341     1.76594
  external pressure =      -14.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      4.50 kB
  Total+kin.     5.963       2.650       4.874       3.439      -2.927       2.465


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36663216 eV

  energy  without entropy=    -1432.37163716  energy(sigma->0) =    -1432.36830049
 
 d Force = 0.3034733E-01[-0.977E-01, 0.158E+00]  d Energy = 0.2995182E-01 0.396E-03
 d Force = 0.1573349E+01[-0.309E+00, 0.346E+01]  d Ewald  = 0.1573715E+01-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.366632  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.967945 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5304: real time    0.6725
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4621.78       4594.08

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4691: real time   15.9035


--------------------------------------- Iteration   3470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7452: real time    3.7463
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8732: real time    3.9097

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3656493E-01  (-0.5825460E-02)
 number of electron     896.0001282 magnetization 
 augmentation part      199.7284538 magnetization 

  free energy =  -0.143240315165E+04  energy without entropy=  -0.143240832831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0892
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.6135: real time    3.6138
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.7440: real time    3.7996

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9589820E-02  (-0.1035049E-01)
 number of electron     896.0001282 magnetization 
 augmentation part      199.7208887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.1670  1.8298  1.7553  1.7553  1.3923  1.3923  1.1586  1.1586  0.8694  0.8694
  0.8785  0.8785  0.8082  0.8082  0.7073  0.7073  0.6012  0.6012  0.2088  0.4509
  0.4509  0.4785  0.4785  0.3230  0.3230  0.2958  0.3842  0.3842  0.3431  0.3431
  0.4866  0.3809  0.3956  0.4441  0.4441

  free energy =  -0.143241274147E+04  energy without entropy=  -0.143241810212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4644: real time    3.4647
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6036: real time    3.6343

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4797568E-03  (-0.6369789E-03)
 number of electron     896.0001282 magnetization 
 augmentation part      199.7226072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.2303  1.8304  1.7504  1.7504  1.4645  1.4645  1.1560  1.1560  0.9994  0.9994
  0.8668  0.8668  0.8509  0.5885  0.5885  0.6683  0.6683  0.7142  0.7142  0.2067
  0.4814  0.4814  0.4216  0.4216  0.3243  0.3243  0.2928  0.3837  0.3837  0.3372
  0.3372  0.4757  0.3715  0.3962  0.4417  0.4417

  free energy =  -0.143241322123E+04  energy without entropy=  -0.143241836050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3470(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0644: real time    0.0931
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2570: real time    2.2573
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3488: real time    2.3781

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2575538E-04  (-0.7984372E-04)
 number of electron     896.0001282 magnetization 
 augmentation part      199.7226072 magnetization 

  free energy =  -0.143241324698E+04  energy without entropy=  -0.143241863237E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17151.82854-16996.78079-17263.54417    26.44465  -447.03333  -102.41124
  Hartree  2562.80325  2732.25051  2517.45750    -1.52570  -337.24099  -134.23354
  E(xc)   -3992.26998 -3992.69803 -3992.91797     0.31414    -1.52497    -0.61087
  Local    2297.22495  1971.90344  2458.20999   -19.45942   785.47455   240.62483
  n-local -2680.88180 -2680.88180 -2680.88180     0.00000     0.00000     0.00000
  augment  1408.82007  1408.82007  1408.82007     0.00000     0.00000     0.00000
  Kinetic 10511.66633 10513.22438 10507.43391     0.04184    -0.34366    -1.10718
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.09720   -19.79371   -21.05395     5.81552    -0.66840     2.26200
  in kB     -14.27621   -14.06063   -14.95584     4.13110    -0.47480     1.60683
  external pressure =      -14.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      4.25 kB
  Total+kin.     5.393       2.435       4.931       2.982      -2.621       2.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41324698 eV

  energy  without entropy=    -1432.41863237  energy(sigma->0) =    -1432.41504211
 
 d Force = 0.4682596E-01[-0.847E-01, 0.178E+00]  d Energy = 0.4661483E-01 0.211E-03
 d Force = 0.2423472E+01[ 0.496E+00, 0.435E+01]  d Ewald  = 0.2424133E+01-0.661E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.413247  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.014560 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5288: real time    0.6082
    FEWALD:  cpu time    0.0083: real time    0.0122

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4623.61       4598.30

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5051: real time   15.8961


--------------------------------------- Iteration   3471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0919
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7993: real time    3.7997
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9314: real time    3.9834

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3933561E-01  (-0.7094109E-02)
 number of electron     896.0001002 magnetization 
 augmentation part      199.7226603 magnetization 

  free energy =  -0.143245255684E+04  energy without entropy=  -0.143245663614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0794
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6010: real time    3.6013
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7463: real time    3.7765

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1163710E-01  (-0.1235521E-01)
 number of electron     896.0001002 magnetization 
 augmentation part      199.7169079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1346  1.9357  1.7562  1.7562  1.5918  1.5918  1.5203  1.0901  1.0901  1.0207
  0.9685  0.9685  0.8740  0.8740  0.6702  0.6702  0.7432  0.5335  0.5335  0.4367
  0.4367  0.2223  0.5255  0.5255  0.5539  0.3448  0.3448  0.3053  0.4029  0.4029
  0.4259  0.4259  0.4257  0.4257  0.3549  0.3549  0.3574  0.3574

  free energy =  -0.143246419394E+04  energy without entropy=  -0.143246845311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0786
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5195: real time    3.5198
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6701: real time    3.6948

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5908205E-03  (-0.7300301E-03)
 number of electron     896.0001002 magnetization 
 augmentation part      199.7175816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.1544  1.9331  1.7757  1.7757  1.6007  1.6007  1.5260  1.1794  1.1794  0.9569
  0.9569  0.9759  0.9759  0.8199  0.6816  0.6816  0.5594  0.5594  0.7411  0.6209
  0.6209  0.4933  0.4933  0.4331  0.4331  0.2446  0.2446  0.3326  0.3326  0.4304
  0.4304  0.4115  0.4115  0.4305  0.4305  0.3374  0.3374  0.3549  0.3549

  free energy =  -0.143246478476E+04  energy without entropy=  -0.143246883676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3471(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0734
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4458: real time    2.4461
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5237: real time    2.5483

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5415810E-04  (-0.9654215E-04)
 number of electron     896.0001002 magnetization 
 augmentation part      199.7175816 magnetization 

  free energy =  -0.143246483892E+04  energy without entropy=  -0.143246903109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5690: real time    0.5692
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.67182-16998.72565-17246.84442    22.43034  -449.06444  -106.00871
  Hartree  2551.44763  2730.58299  2528.08376    -6.50168  -337.03135  -135.19170
  E(xc)   -3992.13838 -3992.79567 -3992.69267     0.32998    -1.55917    -0.53287
  Local    2325.86549  1975.34342  2430.68232   -10.54511   786.50043   244.85023
  n-local -2680.92089 -2680.92089 -2680.92089     0.00000     0.00000     0.00000
  augment  1408.84390  1408.84390  1408.84390     0.00000     0.00000     0.00000
  Kinetic 10510.89385 10513.51249 10507.28895    -0.29967     0.54866    -0.97272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.31170   -19.79089   -21.19052     5.41386    -0.60587     2.14423
  in kB     -15.13894   -14.05862   -15.05286     3.84578    -0.43038     1.52317
  external pressure =      -14.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.94 kB
  Total+kin.     4.732       2.203       4.873       2.516      -2.332       2.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.46483892 eV

  energy  without entropy=    -1432.46903109  energy(sigma->0) =    -1432.46623631
 
 d Force = 0.5167180E-01[-0.831E-01, 0.186E+00]  d Energy = 0.5159194E-01 0.799E-04
 d Force = 0.3087577E+01[ 0.111E+01, 0.506E+01]  d Ewald  = 0.3088519E+01-0.941E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1753


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.464839  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.066151 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5291: real time    0.6951
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4623.75       4594.08

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.8251: real time   16.3086


--------------------------------------- Iteration   3472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1176
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7921: real time    3.7924
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9196: real time    4.0005

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3311590E-01  (-0.8222257E-02)
 number of electron     896.0000637 magnetization 
 augmentation part      199.7174206 magnetization 

  free energy =  -0.143249790067E+04  energy without entropy=  -0.143250041056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5957: real time    3.5961
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7338: real time    3.7553

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1164375E-01  (-0.1254333E-01)
 number of electron     896.0000637 magnetization 
 augmentation part      199.7147508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1347  2.1347  1.7455  1.7455  1.5927  1.5927  1.3565  1.3565  1.0403  1.0403
  0.9053  0.8689  0.7411  0.7411  0.7192  0.7192  0.5631  0.5631  0.2320  0.2320
  0.4649  0.4649  0.4065  0.4065  0.3258  0.3258  0.3652  0.3652  0.4235  0.4235
  0.4653  0.4653  0.4181  0.4181  0.3297  0.3570

  free energy =  -0.143250954442E+04  energy without entropy=  -0.143251209211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0779
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4993: real time    3.4995
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6430: real time    3.6718

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5041227E-03  (-0.8106494E-03)
 number of electron     896.0000637 magnetization 
 augmentation part      199.7132307 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1711  2.1711  1.7883  1.7883  1.5896  1.5896  1.3459  1.3459  1.0489  1.0489
  0.7634  0.7634  0.8875  0.8053  0.8053  0.6440  0.6440  0.5276  0.5276  0.4771
  0.4771  0.2114  0.4169  0.4169  0.2810  0.2810  0.3578  0.3578  0.4742  0.4742
  0.3616  0.3616  0.4150  0.3896  0.3896  0.3306  0.3508

  free energy =  -0.143251004854E+04  energy without entropy=  -0.143251266457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3472(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0661
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.6337: real time    2.6339
       DOS:  cpu time    0.0021: real time    0.0041
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.7754: real time    2.7975

 eigenvalue-minimisations  :  1136
 total energy-change (2. order) :-0.6459889E-04  (-0.1032223E-03)
 number of electron     896.0000637 magnetization 
 augmentation part      199.7128541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1327  2.1327  1.7698  1.7698  1.6276  1.6276  1.2344  1.2344  1.1230  1.1043
  1.1043  0.8374  0.8374  0.7998  0.7998  0.6934  0.6934  0.5616  0.5616  0.4870
  0.4870  0.4268  0.4268  0.2294  0.3679  0.3679  0.2791  0.2791  0.4799  0.4799
  0.3258  0.3258  0.3593  0.3593  0.4009  0.4009  0.4145  0.4302

  free energy =  -0.143251011314E+04  energy without entropy=  -0.143251273979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3472(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0758
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    1.9782: real time    1.9784
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0577: real time    2.0817

 eigenvalue-minimisations  :   776
 total energy-change (2. order) :-0.8035007E-05  (-0.2006555E-04)
 number of electron     896.0000637 magnetization 
 augmentation part      199.7128541 magnetization 

  free energy =  -0.143251012117E+04  energy without entropy=  -0.143251276051E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0628: real time    0.0628
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.52054-17000.99573-17229.28470    17.69850  -451.44910  -110.61838
  Hartree  2539.33209  2728.07411  2539.30731   -11.81196  -337.31330  -136.93534
  E(xc)   -3991.98959 -3992.88863 -3992.42561     0.34640    -1.58269    -0.45699
  Local    2356.10479  1979.88209  2401.60141    -0.54631   788.42568   250.90238
  n-local -2680.87113 -2680.87113 -2680.87113     0.00000     0.00000     0.00000
  augment  1408.89289  1408.89289  1408.89289     0.00000     0.00000     0.00000
  Kinetic 10510.16687 10513.76887 10507.03006    -0.69188     1.34091    -0.74847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.51612   -19.76901   -21.38126     4.99476    -0.57850     2.14321
  in kB     -15.99451   -14.04308   -15.18835     3.54807    -0.41094     1.52245
  external pressure =      -15.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.61 kB
  Total+kin.     4.061       2.004       4.767       2.044      -2.055       2.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.51012117 eV

  energy  without entropy=    -1432.51276051  energy(sigma->0) =    -1432.51100095
 
 d Force = 0.4538068E-01[-0.923E-01, 0.183E+00]  d Energy = 0.4528225E-01 0.984E-04
 d Force = 0.3557947E+01[ 0.153E+01, 0.559E+01]  d Ewald  = 0.3559140E+01-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1340


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0111

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.510121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.111434 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5325: real time    0.6256
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4620.23       4592.25

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   18.0825: real time   18.4678


--------------------------------------- Iteration   3473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0819
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8085: real time    3.8088
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9365: real time    3.9811

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1597692E-01  (-0.7484711E-02)
 number of electron     896.0000301 magnetization 
 augmentation part      199.7163847 magnetization 

  free energy =  -0.143252609006E+04  energy without entropy=  -0.143252668105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6424: real time    3.6431
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8142

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1188748E-01  (-0.1268721E-01)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7114431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.1076  2.0213  2.0213  1.7946  1.3546  1.3546  1.2853  1.2853  1.0532  1.0532
  1.0014  1.0014  0.6590  0.6590  0.5765  0.5765  0.5143  0.5143  0.5549  0.5549
  0.4289  0.4289  0.2540  0.2540  0.3673  0.3673  0.4718  0.4487  0.4487  0.2990
  0.3478  0.3478  0.3528  0.3725  0.3989

  free energy =  -0.143253797754E+04  energy without entropy=  -0.143253886763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0660
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5968: real time    3.5971
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7367: real time    3.7582

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.5498071E-03  (-0.7950336E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7110959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1634  2.0261  2.0261  1.7776  1.4966  1.4030  1.4030  1.0425  1.0425  1.1180
  0.9947  0.9947  0.6697  0.6697  0.5937  0.5937  0.6493  0.4736  0.4736  0.5119
  0.5119  0.2666  0.2666  0.2640  0.3743  0.3743  0.5034  0.5034  0.4042  0.4042
  0.3502  0.3502  0.4297  0.4007  0.3613  0.3456

  free energy =  -0.143253852734E+04  energy without entropy=  -0.143253928063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3473(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0828
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.4178: real time    2.4181
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    2.5630: real time    2.5958

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4458289E-04  (-0.1009329E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7101195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1631  1.9960  1.9960  1.8259  1.6305  1.4036  1.4036  1.0394  1.0394  1.0292
  1.0292  1.0107  0.6798  0.6798  0.5523  0.5523  0.6563  0.5955  0.5955  0.5133
  0.5133  0.5042  0.5042  0.4065  0.4065  0.2436  0.2436  0.2433  0.3744  0.3744
  0.3493  0.3493  0.3157  0.4389  0.3703  0.3703  0.3894

  free energy =  -0.143253857193E+04  energy without entropy=  -0.143253935519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3473(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0802
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    1.9480: real time    1.9483
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0109: real time    2.0559

 eigenvalue-minimisations  :   760
 total energy-change (2. order) :-0.1331459E-04  (-0.1930739E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7101195 magnetization 

  free energy =  -0.143253858524E+04  energy without entropy=  -0.143253934226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5526: real time    0.5634
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0631: real time    0.3088
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.17670-17003.45551-17211.00347    12.24133  -454.12486  -116.23929
  Hartree  2526.81278  2725.29410  2551.19731   -17.57469  -337.85327  -139.02050
  E(xc)   -3991.84573 -3992.98486 -3992.13662     0.36175    -1.60016    -0.38072
  Local    2387.51641  1985.00599  2371.18273    10.65557   790.93724   258.32830
  n-local -2680.68468 -2680.68468 -2680.68468     0.00000     0.00000     0.00000
  augment  1408.95891  1408.95891  1408.95891     0.00000     0.00000     0.00000
  Kinetic 10509.39123 10513.87131 10506.61875    -1.11941     2.01026    -0.44403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.65926   -19.62623   -21.49854     4.56455    -0.63079     2.24376
  in kB     -16.80655   -13.94165   -15.27166     3.24246    -0.44809     1.59387
  external pressure =      -15.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.34 kB
  Total+kin.     3.413       1.912       4.703       1.572      -1.826       2.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53858524 eV

  energy  without entropy=    -1432.53934226  energy(sigma->0) =    -1432.53883758
 
 d Force = 0.2863968E-01[-0.112E+00, 0.169E+00]  d Energy = 0.2846407E-01 0.176E-03
 d Force = 0.3833435E+01[ 0.175E+01, 0.591E+01]  d Ewald  = 0.3834837E+01-0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    1.2616


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.538585  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.139898 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5294: real time    0.6545
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4619.39       4594.22

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   17.9831: real time   19.8055


--------------------------------------- Iteration   3474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0837
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8326: real time    3.8330
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9652: real time    4.0061

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.9101742E-02  (-0.7060459E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.7110114 magnetization 

  free energy =  -0.143252947018E+04  energy without entropy=  -0.143252743996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0951
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6123: real time    3.6138
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7428: real time    3.8041

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1125491E-01  (-0.1198406E-01)
 number of electron     896.0000167 magnetization 
 augmentation part      199.7035607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.2194  2.0205  2.0205  1.8252  1.7239  1.5288  1.5288  1.1353  1.1353  1.0396
  1.0396  0.8385  0.7973  0.7973  0.6799  0.6799  0.6050  0.6050  0.5003  0.5003
  0.3954  0.3954  0.5761  0.5761  0.2441  0.2441  0.2573  0.4719  0.4719  0.4710
  0.4710  0.3087  0.3679  0.3679  0.3513  0.3513  0.3619  0.3843  0.3843

  free energy =  -0.143254072509E+04  energy without entropy=  -0.143253893730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0772
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5138: real time    3.5142
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6432: real time    3.6870

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5330772E-03  (-0.6555618E-03)
 number of electron     896.0000167 magnetization 
 augmentation part      199.7048416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1907  1.9714  1.9714  1.5833  1.5833  1.4894  1.2037  1.2037  1.0290  1.0290
  0.8980  0.8980  0.7639  0.7639  0.6179  0.6179  0.5233  0.5233  0.2299  0.2299
  0.5508  0.5508  0.3867  0.3867  0.2738  0.2738  0.4385  0.4385  0.3368  0.3368
  0.4354  0.4354  0.3872  0.3872  0.3716

  free energy =  -0.143254125817E+04  energy without entropy=  -0.143253945371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3474(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0741
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2899: real time    2.2901
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3543: real time    2.3922

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5902038E-04  (-0.7140745E-04)
 number of electron     896.0000167 magnetization 
 augmentation part      199.7048416 magnetization 

  free energy =  -0.143254131719E+04  energy without entropy=  -0.143253951094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.42824-17005.98879-17192.14195     6.05436  -457.03061  -122.85777
  Hartree  2513.85051  2722.08729  2563.65295   -23.93821  -338.74568  -141.61469
  E(xc)   -3991.70992 -3993.10048 -3991.84857     0.38185    -1.60460    -0.30692
  Local    2419.89584  1990.59927  2339.48626    23.25577   794.07214   267.28276
  n-local -2680.43368 -2680.43368 -2680.43368     0.00000     0.00000     0.00000
  augment  1408.99959  1408.99959  1408.99959     0.00000     0.00000     0.00000
  Kinetic 10508.60288 10513.91102 10506.18201    -1.61184     2.53541    -0.03209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.85451   -19.55726   -21.73487     4.14193    -0.77333     2.47128
  in kB     -17.65560   -13.89266   -15.43954     2.94225    -0.54934     1.75550
  external pressure =      -15.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.01 kB
  Total+kin.     2.706       1.795       4.543       1.114      -1.654       2.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.54131719 eV

  energy  without entropy=    -1432.53951094  energy(sigma->0) =    -1432.54071511
 
 d Force = 0.3100433E-02[-0.139E+00, 0.145E+00]  d Energy = 0.2731950E-02 0.368E-03
 d Force = 0.3921521E+01[ 0.179E+01, 0.605E+01]  d Ewald  = 0.3923097E+01-0.158E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.4110

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.541317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.142630 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5407: real time    0.6210
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4619.25       4589.58

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6794: real time   17.3561


--------------------------------------- Iteration   3475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0875
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8553: real time    3.8556
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9854: real time    4.0328

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4109264E-01  (-0.6413466E-02)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7046870 magnetization 

  free energy =  -0.143250016553E+04  energy without entropy=  -0.143249465466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0970
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5862: real time    3.5865
       DOS:  cpu time    0.0020: real time    1.1512
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7174: real time    4.9273

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1050712E-01  (-0.1121242E-01)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7016109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1485  1.9067  1.9067  1.9083  1.4906  1.3679  1.2367  1.2367  1.1242  1.1242
  0.9465  0.9465  0.7982  0.7982  0.6565  0.6565  0.5598  0.5598  0.4546  0.4546
  0.2408  0.2408  0.5191  0.5191  0.4068  0.4068  0.4782  0.2811  0.2885  0.3319
  0.3319  0.3789  0.3789  0.4467  0.3562  0.3951  0.3951

  free energy =  -0.143251067265E+04  energy without entropy=  -0.143250523642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.5641
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5323: real time    3.5326
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6602: real time    4.1905

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5134310E-03  (-0.5873667E-03)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7018159 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.1454  1.9589  1.8994  1.8994  1.5063  1.2716  1.2716  1.2001  1.1131  1.1131
  1.0377  0.9318  0.7458  0.7458  0.8007  0.8007  0.5442  0.5442  0.5623  0.5623
  0.2230  0.2230  0.5308  0.5308  0.3876  0.3876  0.4194  0.4194  0.4610  0.4610
  0.2735  0.2735  0.3775  0.3775  0.4086  0.3372  0.3372  0.3437

  free energy =  -0.143251118608E+04  energy without entropy=  -0.143250579183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3475(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0660
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3018: real time    2.3020
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3644: real time    2.3950

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3446812E-04  (-0.5979050E-04)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7018159 magnetization 

  free energy =  -0.143251122055E+04  energy without entropy=  -0.143250575229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5603: real time    0.5653
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.05102-17008.49973-17172.84462    -0.86328  -460.10703  -130.44939
  Hartree  2500.67168  2718.59115  2576.55193   -30.83248  -339.91593  -144.70403
  E(xc)   -3991.58132 -3993.22836 -3991.56341     0.40147    -1.59808    -0.23559
  Local    2452.90411  1996.55632  2306.88554    37.15172   797.70031   277.70032
  n-local -2680.11590 -2680.11590 -2680.11590     0.00000     0.00000     0.00000
  augment  1409.04178  1409.04178  1409.04178     0.00000     0.00000     0.00000
  Kinetic 10507.82469 10513.90042 10505.80742    -2.14023     2.92156     0.48461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.93746   -19.38579   -21.86874     3.71720    -0.99917     2.79592
  in kB     -18.42489   -13.77086   -15.53464     2.64054    -0.70977     1.98611
  external pressure =      -15.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.76 kB
  Total+kin.     2.055       1.779       4.446       0.664      -1.539       2.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.51122055 eV

  energy  without entropy=    -1432.50575229  energy(sigma->0) =    -1432.50939780
 
 d Force =-0.2948046E-01[-0.173E+00, 0.115E+00]  d Energy =-0.3009664E-01 0.616E-03
 d Force = 0.3834664E+01[ 0.166E+01, 0.601E+01]  d Ewald  = 0.3836350E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1228


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.511221  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.112533 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.6315
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.22 KBytes
  max/ min on nodes  :       4621.22       4593.52

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6892: real time   17.7086


--------------------------------------- Iteration   3476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1111
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8212: real time    3.8216
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9479: real time    4.0214

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.7997374E-01  (-0.7216281E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7040381 magnetization 

  free energy =  -0.143243121234E+04  energy without entropy=  -0.143242087158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0929
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6076: real time    3.6080
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7372: real time    3.7962

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1167550E-01  (-0.1239136E-01)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6993936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.0861  2.0861  1.8237  1.6372  1.6372  1.3728  1.3728  1.0421  1.0421  1.0789
  1.0789  0.8052  0.8052  0.7651  0.5710  0.5710  0.6400  0.2031  0.2031  0.3957
  0.3957  0.5074  0.5074  0.2578  0.4011  0.4011  0.4742  0.4654  0.4654  0.4549
  0.4549  0.3146  0.3273  0.3641  0.3641

  free energy =  -0.143244288784E+04  energy without entropy=  -0.143243248576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0845
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.5194: real time    3.5202
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6459: real time    3.6976

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5289177E-03  (-0.6905671E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6997082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.0244  1.9692  1.9692  1.6486  1.6486  1.3255  1.3255  1.0423  1.0423  1.1040
  1.1040  0.9169  0.7874  0.7874  0.6776  0.6776  0.5039  0.5039  0.2032  0.2032
  0.3810  0.3810  0.5598  0.5202  0.5202  0.2552  0.5142  0.4401  0.4401  0.4402
  0.3873  0.3873  0.3654  0.3654  0.3324  0.3127

  free energy =  -0.143244341676E+04  energy without entropy=  -0.143243320666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3476(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0692
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3355: real time    2.3357
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4078: real time    2.4324

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3946320E-04  (-0.7514297E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6997082 magnetization 

  free energy =  -0.143244345622E+04  energy without entropy=  -0.143243323362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.81362-17010.91528-17153.26091    -8.50734  -463.29677  -138.98016
  Hartree  2487.29707  2714.82482  2589.99150   -38.36635  -341.30306  -148.24187
  E(xc)   -3991.45119 -3993.35506 -3991.27597     0.42123    -1.57941    -0.16790
  Local    2486.32423  2002.79163  2273.45401    52.45638   801.69157   289.47755
  n-local -2679.80633 -2679.80633 -2679.80633     0.00000     0.00000     0.00000
  augment  1409.12277  1409.12277  1409.12277     0.00000     0.00000     0.00000
  Kinetic 10507.14053 10513.89019 10505.59945    -2.69338     3.18525     1.09893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.81801   -19.07874   -21.80697     3.31054    -1.30243     3.18655
  in kB     -19.05039   -13.55274   -15.49076     2.35167    -0.92519     2.26359
  external pressure =      -16.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.63 kB
  Total+kin.     1.524       1.888       4.479       0.240      -1.479       2.870


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.44345622 eV

  energy  without entropy=    -1432.43323362  energy(sigma->0) =    -1432.44004869
 
 d Force =-0.6693957E-01[-0.211E+00, 0.775E-01]  d Energy =-0.6776433E-01 0.825E-03
 d Force = 0.3592489E+01[ 0.137E+01, 0.582E+01]  d Ewald  = 0.3594241E+01-0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.443456  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.044769 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5238: real time    0.6195
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4620.94       4593.94

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6899: real time   16.0814


--------------------------------------- Iteration   3477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0679
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.8136: real time    3.8140
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9407: real time    3.9724

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1182154E+00  (-0.6361567E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7062804 magnetization 

  free energy =  -0.143232520134E+04  energy without entropy=  -0.143230934957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0851
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6594: real time    3.6597
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8399

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1065404E-01  (-0.1143599E-01)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7009494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.0691  2.0691  1.7711  1.7711  1.6435  1.6435  1.1760  1.1760  1.1020  1.1020
  1.1236  0.7865  0.7865  0.8261  0.8261  0.6876  0.6876  0.5581  0.5581  0.2002
  0.2002  0.3951  0.3951  0.5195  0.5195  0.2554  0.4759  0.4759  0.4476  0.4476
  0.3598  0.3598  0.3905  0.3905  0.3273  0.3982  0.3583  0.3583

  free energy =  -0.143233585539E+04  energy without entropy=  -0.143231997077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0705: real time    0.1001
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4272: real time    3.4276
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5920: real time    3.6226

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5187574E-03  (-0.6543032E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7018058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0741  2.0741  2.0746  1.6700  1.6700  1.4700  1.1325  1.1325  1.1722  1.1722
  1.1020  0.8639  0.8639  0.7765  0.7765  0.7191  0.7191  0.6135  0.6135  0.2065
  0.2065  0.4525  0.4525  0.3805  0.3805  0.2544  0.3516  0.3516  0.5327  0.5327
  0.4535  0.4535  0.4758  0.4758  0.3268  0.3723  0.3723  0.3693  0.3693

  free energy =  -0.143233637414E+04  energy without entropy=  -0.143232053707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3477(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0754
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3341: real time    2.3343
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3962: real time    2.4393

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5533321E-04  (-0.7744296E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7018058 magnetization 

  free energy =  -0.143233642948E+04  energy without entropy=  -0.143232057366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.47981-17013.18975-17133.54178   -16.86650  -466.54230  -148.40849
  Hartree  2474.31719  2711.05622  2603.77043   -46.24429  -342.94852  -152.25488
  E(xc)   -3991.32649 -3993.49447 -3991.01013     0.44016    -1.55104    -0.10118
  Local    2519.43851  2009.07967  2239.62945    68.83743   806.02841   302.61650
  n-local -2679.52419 -2679.52419 -2679.52419     0.00000     0.00000     0.00000
  augment  1409.22987  1409.22987  1409.22987     0.00000     0.00000     0.00000
  Kinetic 10506.47619 10513.82626 10505.56913    -3.23198     3.35046     1.78438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.50021   -18.64787   -21.50870     2.93483    -1.66300     3.63632
  in kB     -19.53500   -13.24666   -15.27888     2.08478    -1.18133     2.58309
  external pressure =      -16.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.63 kB
  Total+kin.     1.108       2.116       4.672      -0.150      -1.462       3.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.33642948 eV

  energy  without entropy=    -1432.32057366  energy(sigma->0) =    -1432.33114420
 
 d Force =-0.1063415E+00[-0.251E+00, 0.379E-01]  d Energy =-0.1070267E+00 0.685E-03
 d Force = 0.3219647E+01[ 0.954E+00, 0.548E+01]  d Ewald  = 0.3221398E+01-0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1466


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.336429  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.937742 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5404: real time    0.6898
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4622.91       4591.55

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.7010: real time   16.1154


--------------------------------------- Iteration   3478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7839: real time    3.7843
       DOS:  cpu time    0.0019: real time    0.0035
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9158: real time    3.9432

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1572884E+00  (-0.6678762E-02)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7088274 magnetization 

  free energy =  -0.143217908569E+04  energy without entropy=  -0.143215715699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0721
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5522: real time    3.5527
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.6947: real time    3.7221

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1137814E-01  (-0.1207525E-01)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7025289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0500  2.0500  1.8885  1.8885  1.5278  1.2087  1.2087  1.1424  1.1424  0.9670
  0.9670  0.8229  0.8229  0.8579  0.6402  0.6402  0.6145  0.6145  0.3741  0.3741
  0.5831  0.5260  0.5260  0.2161  0.2764  0.2764  0.4884  0.2949  0.3527  0.3527
  0.3505  0.3505  0.4268  0.4072  0.4072  0.3859

  free energy =  -0.143219046383E+04  energy without entropy=  -0.143216866569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.0934
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4989: real time    3.4992
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6539: real time    3.6871

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6167430E-03  (-0.7108455E-03)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7039996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.1001  2.0725  1.8856  1.8856  1.5219  1.2277  1.2277  1.1489  1.1489  1.0074
  1.0074  0.8227  0.8227  0.8585  0.6913  0.6913  0.6463  0.6463  0.5932  0.5211
  0.5211  0.4097  0.4097  0.2158  0.2846  0.2846  0.4546  0.4546  0.4593  0.3510
  0.3510  0.2863  0.3525  0.3525  0.3710  0.3710  0.4053

  free energy =  -0.143219108057E+04  energy without entropy=  -0.143216929968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3478(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1062
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3021: real time    2.3023
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3650: real time    2.4361

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.6536084E-04  (-0.8625505E-04)
 number of electron     896.0000007 magnetization 
 augmentation part      199.7039996 magnetization 

  free energy =  -0.143219114593E+04  energy without entropy=  -0.143216934219E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5590: real time    0.5618
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.81352-17015.30052-17113.84207   -25.91919  -469.78711  -158.68326
  Hartree  2461.50146  2707.28109  2617.70041   -54.64901  -344.74200  -156.67047
  E(xc)   -3991.21167 -3993.65143 -3990.77471     0.45377    -1.50919    -0.03997
  Local    2552.23242  2015.33074  2205.67934    86.42043   810.52182   316.96902
  n-local -2679.29658 -2679.29658 -2679.29658     0.00000     0.00000     0.00000
  augment  1409.34619  1409.34619  1409.34619     0.00000     0.00000     0.00000
  Kinetic 10505.87999 10513.76799 10505.80204    -3.73802     3.41723     2.55716
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.99319   -18.15400   -21.01686     2.56798    -2.09925     4.13248
  in kB     -19.88519   -12.89584   -14.92950     1.82419    -1.49122     2.93554
  external pressure =      -15.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.74 kB
  Total+kin.     0.804       2.419       4.995      -0.519      -1.504       3.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.19114593 eV

  energy  without entropy=    -1432.16934219  energy(sigma->0) =    -1432.18387802
 
 d Force =-0.1448623E+00[-0.288E+00,-0.207E-02]  d Energy =-0.1452835E+00 0.421E-03
 d Force = 0.2743240E+01[ 0.443E+00, 0.504E+01]  d Ewald  = 0.2744929E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.191146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.792459 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5432: real time    0.6189
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4624.03       4591.83

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5964: real time   16.0051


--------------------------------------- Iteration   3479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.1106
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8100: real time    3.8104
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9461: real time    4.0112

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1922690E+00  (-0.6723982E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7108659 magnetization 

  free energy =  -0.143199881156E+04  energy without entropy=  -0.143197110619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0900
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6159: real time    3.6163
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7567: real time    3.8009

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1094871E-01  (-0.1171483E-01)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7056776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.0962  2.0433  1.8142  1.8142  1.5669  1.4427  1.1299  1.1299  1.2245  1.1711
  1.1711  0.7810  0.7810  0.8055  0.8055  0.8554  0.7027  0.7027  0.5762  0.5762
  0.5744  0.5744  0.2092  0.2831  0.2831  0.4060  0.4060  0.3497  0.3497  0.4698
  0.4698  0.2984  0.4321  0.4321  0.3539  0.3539  0.3582  0.4167  0.4167

  free energy =  -0.143200976028E+04  energy without entropy=  -0.143198208162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0657
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4795: real time    3.4799
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6079: real time    3.6398

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5594475E-03  (-0.6746992E-03)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7063656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.0202  2.0202  1.9989  1.7076  1.7076  1.5497  1.0982  1.0982  1.0586  1.0586
  0.8562  0.8562  0.7926  0.7926  0.6767  0.6767  0.5579  0.5579  0.5734  0.2308
  0.3772  0.3772  0.2678  0.5173  0.4648  0.4648  0.4140  0.4140  0.3605  0.3605
  0.3309  0.3837  0.3837  0.4396  0.4045

  free energy =  -0.143201031972E+04  energy without entropy=  -0.143198258450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3479(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0816
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.5354: real time    2.5357
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.6624: real time    2.7109

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.2665498E-04  (-0.1109054E-03)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7054206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.0366  2.0366  1.9891  1.7616  1.7616  1.5421  1.2828  1.0409  1.0409  0.8695
  0.8695  0.9671  0.7993  0.7993  0.7504  0.7504  0.5831  0.5831  0.2047  0.5869
  0.5869  0.4035  0.4035  0.2929  0.2929  0.5287  0.4240  0.4240  0.3921  0.3921
  0.3558  0.3818  0.3818  0.4479  0.4479  0.4042

  free energy =  -0.143201034638E+04  energy without entropy=  -0.143198257741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3479(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0721
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0099: real time    2.0102
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.0829: real time    2.1107

 eigenvalue-minimisations  :   792
 total energy-change (2. order) : 0.5810885E-05  (-0.2898848E-04)
 number of electron     896.0000091 magnetization 
 augmentation part      199.7054206 magnetization 

  free energy =  -0.143201034057E+04  energy without entropy=  -0.143198253142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0657: real time    0.0657
    FORLOC:  cpu time    0.0475: real time    0.0475
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0625: real time    0.0626
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.58239-17017.25046-17094.31790   -35.63278  -472.97521  -169.74487
  Hartree  2448.80856  2703.29288  2631.47958   -63.37761  -346.61843  -161.44982
  E(xc)   -3991.13215 -3993.85087 -3990.59507     0.46251    -1.45498     0.01699
  Local    2584.39316  2021.59497  2171.91944   104.96529   815.04401   332.44315
  n-local -2679.13565 -2679.13565 -2679.13565     0.00000     0.00000     0.00000
  augment  1409.39300  1409.39300  1409.39300     0.00000     0.00000     0.00000
  Kinetic 10505.36423 10513.71816 10506.27944    -4.19515     3.43018     3.39522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.52273   -17.86945   -20.60864     2.22225    -2.57442     4.66068
  in kB     -20.26135   -12.69371   -14.63951     1.57860    -1.82876     3.31075
  external pressure =      -15.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.77 kB
  Total+kin.     0.450       2.603       5.255      -0.856      -1.582       3.527


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.01034057 eV

  energy  without entropy=    -1431.98253142  energy(sigma->0) =    -1432.00107085
 
 d Force =-0.1806141E+00[-0.322E+00,-0.390E-01]  d Energy =-0.1808054E+00 0.191E-03
 d Force = 0.2193393E+01[-0.135E+00, 0.452E+01]  d Ewald  = 0.2194975E+01-0.158E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1341


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.010341  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.611653 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5291: real time    0.6153
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4626.14       4589.86

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   18.0088: real time   18.4520


--------------------------------------- Iteration   3480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0694
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7959: real time    3.7962
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9253: real time    3.9571

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2215506E+00  (-0.5148480E-02)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7089524 magnetization 

  free energy =  -0.143178879583E+04  energy without entropy=  -0.143175504542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0612: real time    0.0937
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6256: real time    3.6259
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8152

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9492848E-02  (-0.1027828E-01)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7064067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.0761  2.0761  1.9397  1.7572  1.7572  1.7219  1.3491  1.3491  1.0565  1.0565
  0.8292  0.8292  0.7749  0.7749  0.8505  0.7531  0.6517  0.6517  0.5486  0.5486
  0.5671  0.5671  0.2098  0.4681  0.4681  0.3876  0.3876  0.2799  0.2799  0.3833
  0.3833  0.3291  0.4775  0.3889  0.3889  0.3808  0.4356  0.4356

  free energy =  -0.143179828868E+04  energy without entropy=  -0.143176452237E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0703: real time    0.1027
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5388: real time    3.5391
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7048: real time    3.7383

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4407640E-03  (-0.6131531E-03)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7071335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.0921  2.0921  1.8139  1.8139  1.8598  1.7068  1.3803  1.3803  1.0231  1.0231
  0.9873  0.8076  0.8076  0.8097  0.8097  0.5613  0.5613  0.7037  0.7037  0.1782
  0.6510  0.5687  0.5687  0.3735  0.3735  0.2869  0.2869  0.4756  0.4756  0.3120
  0.3838  0.3838  0.4315  0.4315  0.4511  0.4511  0.3468  0.3972  0.3972

  free energy =  -0.143179872944E+04  energy without entropy=  -0.143176510490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3480(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0680
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2896: real time    2.2899
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3535: real time    2.3930

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4073500E-04  (-0.7027419E-04)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7071335 magnetization 

  free energy =  -0.143179877017E+04  energy without entropy=  -0.143176515431E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5727: real time    0.5730
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.56076-17019.06677-17075.12789   -45.96356  -476.04939  -181.52411
  Hartree  2436.37329  2699.54572  2645.68008   -72.82813  -348.20992  -166.71222
  E(xc)   -3991.07616 -3994.08379 -3990.46633     0.46527    -1.38576     0.07264
  Local    2615.70797  2027.54267  2138.07297   124.83979   819.15221   349.13357
  n-local -2679.05194 -2679.05194 -2679.05194     0.00000     0.00000     0.00000
  augment  1409.39369  1409.39369  1409.39369     0.00000     0.00000     0.00000
  Kinetic 10504.91782 10513.68494 10507.00294    -4.58780     3.38010     4.28150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.92757   -17.66696   -20.12796     1.92558    -3.11276     5.25138
  in kB     -20.54894   -12.54987   -14.29806     1.36785    -2.21117     3.73036
  external pressure =      -15.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.83 kB
  Total+kin.     0.164       2.755       5.563      -1.142      -1.715       3.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.79877017 eV

  energy  without entropy=    -1431.76515431  energy(sigma->0) =    -1431.78756489
 
 d Force =-0.2114592E+00[-0.350E+00,-0.725E-01]  d Energy =-0.2115704E+00 0.111E-03
 d Force = 0.1603746E+01[-0.745E+00, 0.395E+01]  d Ewald  = 0.1605172E+01-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1633


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.798770  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.400083 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5348: real time    0.7162
    FEWALD:  cpu time    0.0079: real time    0.0120

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4623.89       4583.67

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7483: real time   16.2105


--------------------------------------- Iteration   3481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1098
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7564: real time    3.7567
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8864: real time    3.9566

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2447012E+00  (-0.4358961E-02)
 number of electron     896.0000060 magnetization 
 augmentation part      199.7110231 magnetization 

  free energy =  -0.143155402823E+04  energy without entropy=  -0.143151532557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0688
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5633: real time    3.5640
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7006: real time    3.7273

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8065629E-02  (-0.8890172E-02)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7130652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.1537  1.9881  1.9227  1.9227  1.6900  1.6900  1.5226  1.1743  1.1743  0.7192
  0.7192  0.8539  0.8539  0.7837  0.7837  0.6766  0.6766  0.5646  0.5646  0.2212
  0.3453  0.3453  0.5126  0.5126  0.4451  0.4451  0.5015  0.3033  0.3033  0.3000
  0.3000  0.4323  0.4071  0.3878  0.3878  0.3590

  free energy =  -0.143156209386E+04  energy without entropy=  -0.143152359834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0769
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5204: real time    3.5207
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6621: real time    3.6894

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3227542E-03  (-0.5112140E-03)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7132108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.1604  1.9433  1.9433  1.9915  1.6659  1.6659  1.5928  1.1704  1.1704  0.9170
  0.9170  0.7248  0.7248  0.8438  0.8438  0.6976  0.6976  0.5656  0.5656  0.3379
  0.3379  0.5201  0.5201  0.2369  0.4583  0.4583  0.5144  0.3519  0.3519  0.2965
  0.2965  0.4571  0.4038  0.4038  0.3413  0.3788  0.3641

  free energy =  -0.143156241661E+04  energy without entropy=  -0.143152371950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3481(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0694
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2814: real time    2.2816
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3431: real time    2.3785

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1226215E-04  (-0.5499310E-04)
 number of electron     896.0000061 magnetization 
 augmentation part      199.7132108 magnetization 

  free energy =  -0.143156242888E+04  energy without entropy=  -0.143152385231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5538: real time    0.5541
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.53403-17020.79694-17056.43031   -56.85608  -478.95160  -193.94050
  Hartree  2424.66118  2695.75298  2659.81998   -82.53731  -349.95487  -172.39386
  E(xc)   -3991.02287 -3994.32430 -3990.36451     0.45555    -1.30641     0.12572
  Local    2645.53808  2033.60268  2104.88676   145.47567   823.23171   366.85071
  n-local -2679.12033 -2679.12033 -2679.12033     0.00000     0.00000     0.00000
  augment  1409.43543  1409.43543  1409.43543     0.00000     0.00000     0.00000
  Kinetic 10504.61898 10513.72258 10507.94252    -4.90269     3.33010     5.17354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.05504   -17.35939   -19.46194     1.63514    -3.65106     5.81561
  in kB     -20.63949   -12.33138   -13.82495     1.16154    -2.59356     4.13116
  external pressure =      -15.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.02 kB
  Total+kin.     0.054       3.007       6.002      -1.406      -1.859       3.993


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.56242888 eV

  energy  without entropy=    -1431.52385231  energy(sigma->0) =    -1431.54957002
 
 d Force =-0.2356194E+00[-0.372E+00,-0.989E-01]  d Energy =-0.2363413E+00 0.722E-03
 d Force = 0.1004296E+01[-0.136E+01, 0.337E+01]  d Ewald  = 0.1005565E+01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.562429  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.163741 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5132: real time    0.6282
    FEWALD:  cpu time    0.0078: real time    0.0082

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4623.61       4586.48

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5051: real time   15.9002


--------------------------------------- Iteration   3482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1070
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7506: real time    3.7509
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8797: real time    3.9482

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2626011E+00  (-0.4615368E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7238142 magnetization 

  free energy =  -0.143129981551E+04  energy without entropy=  -0.143125757246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0979
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6346: real time    3.6349
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7725: real time    3.8263

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8442523E-02  (-0.9198331E-02)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7199020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.1627  1.9636  1.9636  1.9824  1.7998  1.5298  1.5298  1.2309  1.2309  1.0395
  1.0395  0.7838  0.7838  0.8354  0.8354  0.6327  0.6327  0.6804  0.6804  0.6029
  0.5307  0.5307  0.2448  0.2910  0.2910  0.5247  0.4697  0.4697  0.3689  0.3689
  0.3316  0.3316  0.4585  0.3984  0.3984  0.3992  0.3579  0.3579  0.3555

  free energy =  -0.143130825803E+04  energy without entropy=  -0.143126611293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4292: real time    3.4295
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5675: real time    3.6009

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3693476E-03  (-0.5532641E-03)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7205828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  1.8922  1.8922  1.8796  1.8796  1.5424  1.5190  1.5190  1.2177  1.2177  0.9355
  0.9355  0.8080  0.8080  0.7936  0.6491  0.6491  0.5230  0.5230  0.5892  0.5415
  0.5415  0.4148  0.4148  0.2923  0.2923  0.2868  0.4751  0.4142  0.4142  0.3592
  0.3592  0.3518  0.3518  0.4143  0.3910

  free energy =  -0.143130862738E+04  energy without entropy=  -0.143126629108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3482(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0718
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2893: real time    2.2896
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3524: real time    2.3889

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3719860E-04  (-0.6832500E-04)
 number of electron     895.9999861 magnetization 
 augmentation part      199.7205828 magnetization 

  free energy =  -0.143130866457E+04  energy without entropy=  -0.143126641099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5625: real time    0.5627
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0030
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.29922-17022.50652-17038.38452   -68.24521  -481.62301  -206.90344
  Hartree  2413.66226  2692.08098  2673.49171   -92.61112  -351.61218  -178.28064
  E(xc)   -3990.98453 -3994.57789 -3990.29220     0.43717    -1.21693     0.17927
  Local    2673.59843  2039.59535  2072.91355   166.95376   826.96561   385.27649
  n-local -2679.31080 -2679.31080 -2679.31080     0.00000     0.00000     0.00000
  augment  1409.48157  1409.48157  1409.48157     0.00000     0.00000     0.00000
  Kinetic 10504.48922 10513.86213 10509.06190    -5.16490     3.28512     6.05013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.99456   -17.00665   -18.67027     1.36970    -4.20138     6.32181
  in kB     -20.59652   -12.08082   -13.26258     0.97298    -2.98448     4.49075
  external pressure =      -15.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.30 kB
  Total+kin.     0.059       3.314       6.533      -1.633      -2.025       4.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.30866457 eV

  energy  without entropy=    -1431.26641099  energy(sigma->0) =    -1431.29458005
 
 d Force =-0.2527194E+00[-0.387E+00,-0.118E+00]  d Energy =-0.2537643E+00 0.104E-02
 d Force = 0.4279687E+00[-0.194E+01, 0.280E+01]  d Ewald  = 0.4290245E+00-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1730


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.308665  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.909977 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5423: real time    0.6657
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4624.45       4587.47

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5505: real time   16.0219


--------------------------------------- Iteration   3483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1075
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7836: real time    3.7848
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9121: real time    3.9870

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2713315E+00  (-0.5083925E-02)
 number of electron     895.9999689 magnetization 
 augmentation part      199.7306313 magnetization 

  free energy =  -0.143103729585E+04  energy without entropy=  -0.143099323085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1096
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    3.6079: real time    3.6082
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7381: real time    3.8101

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8500079E-02  (-0.9286105E-02)
 number of electron     895.9999689 magnetization 
 augmentation part      199.7290383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  1.9343  1.9343  1.8881  1.8881  1.4721  1.4721  1.5005  1.3036  1.0750  1.0750
  1.1853  0.8758  0.8758  0.6856  0.6856  0.8386  0.6158  0.6158  0.5850  0.5123
  0.5123  0.5239  0.5239  0.3760  0.3760  0.2559  0.4921  0.4921  0.2974  0.3044
  0.3888  0.3888  0.3572  0.3572  0.4018  0.4018  0.3696

  free energy =  -0.143104579593E+04  energy without entropy=  -0.143100202029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0607: real time    0.0955
    SETDIJ:  cpu time    0.0258: real time    0.0267
     EDDAV:  cpu time    3.5340: real time    3.5342
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6886: real time    3.7246

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3720632E-03  (-0.6308470E-03)
 number of electron     895.9999689 magnetization 
 augmentation part      199.7285780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  1.9292  1.9292  1.8860  1.8860  1.5091  1.5091  1.5368  1.2483  1.2483  1.0545
  1.0545  0.9566  0.7325  0.7325  0.8532  0.8532  0.6314  0.6314  0.6150  0.5242
  0.5242  0.5246  0.5246  0.3492  0.3492  0.2480  0.2541  0.4095  0.4095  0.5030
  0.4992  0.3042  0.3705  0.3705  0.4167  0.3584  0.3584  0.3773

  free energy =  -0.143104616799E+04  energy without entropy=  -0.143100237136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3483(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0587: real time    0.0914
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3869: real time    2.3871
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4729: real time    2.5062

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3370716E-04  (-0.7446255E-04)
 number of electron     895.9999689 magnetization 
 augmentation part      199.7285780 magnetization 

  free energy =  -0.143104620170E+04  energy without entropy=  -0.143100233427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5697: real time    0.5701
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17399.66951-17024.27566-17021.15084   -80.05390  -484.00395  -220.31010
  Hartree  2403.87229  2688.49179  2686.76566  -102.95259  -353.12678  -184.47098
  E(xc)   -3990.95526 -3994.83847 -3990.24203     0.41265    -1.11744     0.23455
  Local    2699.26137  2045.70630  2042.30513   189.10630   830.25741   404.42442
  n-local -2679.61359 -2679.61359 -2679.61359     0.00000     0.00000     0.00000
  augment  1409.53718  1409.53718  1409.53718     0.00000     0.00000     0.00000
  Kinetic 10504.53180 10514.06708 10510.27214    -5.39016     3.28262     6.90624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.66719   -16.55685   -17.75782     1.12230    -4.70814     6.78413
  in kB     -20.36397   -11.76129   -12.61441     0.79724    -3.34447     4.81916
  external pressure =      -14.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      3.70 kB
  Total+kin.     0.236       3.709       7.153      -1.829      -2.173       4.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.04620170 eV

  energy  without entropy=    -1431.00233427  energy(sigma->0) =    -1431.03157922
 
 d Force =-0.2616909E+00[-0.393E+00,-0.130E+00]  d Energy =-0.2624629E+00 0.772E-03
 d Force =-0.9493079E-01[-0.246E+01, 0.227E+01]  d Ewald  =-0.9408707E-01-0.844E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1214


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.046202  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.647514 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5327: real time    0.6203
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4624.45       4587.89

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.7792: real time   16.1964


--------------------------------------- Iteration   3484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0773
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7911: real time    3.7914
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.9213: real time    3.9590

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2728487E+00  (-0.5987395E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7402109 magnetization 

  free energy =  -0.143077331928E+04  energy without entropy=  -0.143073077661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0764
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6416: real time    3.6419
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7815: real time    3.8123

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1009997E-01  (-0.1096126E-01)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7371409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  2.1209  2.0219  1.9285  1.9285  1.5449  1.5449  1.3179  1.3179  1.2060  1.1362
  0.9262  0.9262  0.8313  0.6475  0.6475  0.6682  0.6682  0.6052  0.6052  0.4967
  0.4967  0.2592  0.2592  0.2777  0.3994  0.3994  0.3625  0.3625  0.5003  0.5003
  0.3492  0.3492  0.3757  0.3757  0.4416

  free energy =  -0.143078341926E+04  energy without entropy=  -0.143074047635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0915
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5832: real time    3.5835
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7308: real time    3.7693

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.5143789E-03  (-0.7365622E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7377438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.1569  1.9659  1.9659  2.0355  1.5294  1.5294  1.3781  1.3781  1.2938  1.2938
  0.8755  0.8755  0.8151  0.6229  0.6229  0.6923  0.6923  0.6213  0.6213  0.2574
  0.2574  0.4938  0.4938  0.2705  0.3985  0.3985  0.4750  0.4750  0.5048  0.3740
  0.3740  0.3389  0.3542  0.3542  0.4114  0.4114

  free energy =  -0.143078393364E+04  energy without entropy=  -0.143074134261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3484(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0737
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.5568: real time    2.5577
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.6855: real time    2.7256

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.4696092E-05  (-0.1129385E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7368559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8234
  2.2656  2.0039  2.0039  2.0333  1.5220  1.5220  1.4831  1.4831  1.3277  0.8833
  0.8833  1.0547  0.8378  0.7775  0.7775  0.6234  0.6234  0.6629  0.6629  0.4920
  0.4920  0.2652  0.2652  0.2627  0.4004  0.4004  0.4835  0.4835  0.3857  0.3857
  0.4780  0.3119  0.3551  0.3551  0.4142  0.4142  0.3889

  free energy =  -0.143078393833E+04  energy without entropy=  -0.143074115624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3484(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0945
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.0072: real time    2.0074
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0840: real time    2.1302

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.8351693E-05  (-0.2613571E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.7368559 magnetization 

  free energy =  -0.143078394668E+04  energy without entropy=  -0.143074104565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5538: real time    0.5552
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0631: real time    0.0635
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17413.47717-17026.19733-17004.88533   -92.19554  -486.03589  -234.04791
  Hartree  2394.65739  2684.62983  2699.45731  -113.61197  -354.27623  -190.80464
  E(xc)   -3990.96183 -3995.12697 -3990.24170     0.38645    -1.01515     0.29525
  Local    2722.82394  2052.13958  2013.18011   211.94040   832.77342   424.07785
  n-local -2679.97806 -2679.97806 -2679.97806     0.00000     0.00000     0.00000
  augment  1409.52467  1409.52467  1409.52467     0.00000     0.00000     0.00000
  Kinetic 10504.71511 10514.34529 10511.48485    -5.60270     3.34721     7.70075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.32741   -16.29445   -17.08960     0.91664    -5.20664     7.22129
  in kB     -20.12261   -11.57490   -12.13974     0.65114    -3.69858     5.12971
  external pressure =      -14.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      4.00 kB
  Total+kin.     0.405       3.987       7.605      -1.977      -2.330       4.371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.78394668 eV

  energy  without entropy=    -1430.74104565  energy(sigma->0) =    -1430.76964634
 
 d Force =-0.2621068E+00[-0.391E+00,-0.133E+00]  d Energy =-0.2622550E+00 0.148E-03
 d Force =-0.5369545E+00[-0.289E+01, 0.182E+01]  d Ewald  =-0.5362999E+00-0.655E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1221


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.783947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.385259 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5422: real time    0.8065
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4622.77       4590.56

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   18.1647: real time   18.7531


--------------------------------------- Iteration   3485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0736
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8461: real time    3.8465
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    3.9769: real time    4.0133

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2667292E+00  (-0.8229244E-02)
 number of electron     895.9999803 magnetization 
 augmentation part      199.7437568 magnetization 

  free energy =  -0.143051720913E+04  energy without entropy=  -0.143047775004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0751
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.6508: real time    3.6514
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8231

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1221445E-01  (-0.1308585E-01)
 number of electron     895.9999803 magnetization 
 augmentation part      199.7460035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8219
  2.3362  2.0457  1.9750  1.9750  1.5945  1.5945  1.5088  1.5088  1.3567  1.0133
  1.0133  0.8897  0.8897  0.8365  0.8365  0.6386  0.6386  0.6996  0.6996  0.5475
  0.5475  0.4856  0.4856  0.2569  0.2569  0.4076  0.4076  0.2678  0.3822  0.3822
  0.3327  0.3327  0.3280  0.4532  0.4532  0.4700  0.3874  0.3874  0.4323

  free energy =  -0.143052942358E+04  energy without entropy=  -0.143049023766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0542: real time    0.0913
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5348: real time    3.5354
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6823: real time    3.7196

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5633621E-03  (-0.7414930E-03)
 number of electron     895.9999803 magnetization 
 augmentation part      199.7447787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.2463  2.0051  1.8739  1.8739  1.5382  1.5382  1.4434  1.3478  1.0617  1.0617
  0.8220  0.8220  0.7296  0.7296  0.8049  0.6208  0.6208  0.6154  0.6154  0.5454
  0.5454  0.5273  0.2509  0.3956  0.3956  0.3929  0.3929  0.4220  0.4220  0.4290
  0.3075  0.3075  0.2949  0.3704  0.3184

  free energy =  -0.143052998694E+04  energy without entropy=  -0.143049097413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3485(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0752
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    2.3698: real time    2.3713
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4341: real time    2.4735

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5635779E-04  (-0.8765635E-04)
 number of electron     895.9999803 magnetization 
 augmentation part      199.7447787 magnetization 

  free energy =  -0.143053004330E+04  energy without entropy=  -0.143049099642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5636: real time    0.5639
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0063
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17425.57568-17028.37122-16989.73546  -104.57051  -487.66115  -247.99264
  Hartree  2386.48812  2680.97290  2711.61220  -124.49436  -355.21806  -197.29253
  E(xc)   -3990.98965 -3995.41733 -3990.26588     0.36133    -0.90930     0.35614
  Local    2743.74216  2058.61693  1985.79645   235.27623   834.68663   444.05785
  n-local -2680.40907 -2680.40907 -2680.40907     0.00000     0.00000     0.00000
  augment  1409.50610  1409.50610  1409.50610     0.00000     0.00000     0.00000
  Kinetic 10505.05520 10514.68813 10512.65395    -5.81506     3.48262     8.45804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.81429   -16.04504   -16.47318     0.75764    -5.61925     7.58687
  in kB     -19.75811   -11.39773   -11.70186     0.53819    -3.99168     5.38939
  external pressure =      -14.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      4.33 kB
  Total+kin.     0.684       4.270       8.026      -2.073      -2.441       4.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.53004330 eV

  energy  without entropy=    -1430.49099642  energy(sigma->0) =    -1430.51702767
 
 d Force =-0.2534109E+00[-0.380E+00,-0.127E+00]  d Energy =-0.2539034E+00 0.492E-03
 d Force =-0.8775131E+00[-0.321E+01, 0.146E+01]  d Ewald  =-0.8770473E+00-0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1645


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.530043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.131356 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5360: real time    0.6523
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4620.52       4592.53

    ORTHCH:  cpu time    0.2630: real time    0.2630
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.8564: real time   16.2673


--------------------------------------- Iteration   3486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0707: real time    0.0860
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8504: real time    3.8508
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    4.0097: real time    4.0262

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2519055E+00  (-0.1102722E-01)
 number of electron     895.9999889 magnetization 
 augmentation part      199.7533149 magnetization 

  free energy =  -0.143027808142E+04  energy without entropy=  -0.143024528467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0728
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    3.5858: real time    3.5862
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7249: real time    3.7534

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1382348E-01  (-0.1459626E-01)
 number of electron     895.9999889 magnetization 
 augmentation part      199.7571555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.2535  1.9923  1.9014  1.9014  1.5711  1.5711  1.4238  1.2803  1.1475  1.1475
  0.8182  0.8182  0.6432  0.6432  0.8908  0.8190  0.8190  0.6048  0.6048  0.6360
  0.6360  0.5321  0.5321  0.2454  0.2454  0.4336  0.4336  0.4185  0.4185  0.3057
  0.3350  0.3350  0.3871  0.3871  0.3392  0.4353  0.3726

  free energy =  -0.143029190490E+04  energy without entropy=  -0.143025928765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0817
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4689: real time    3.4693
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6110: real time    3.6468

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5915805E-03  (-0.8207233E-03)
 number of electron     895.9999889 magnetization 
 augmentation part      199.7547259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.2189  1.9787  1.9090  1.9090  1.5692  1.5692  1.4142  1.1569  1.1569  1.2929
  0.6994  0.6994  0.8134  0.8134  0.8909  0.7998  0.7998  0.6895  0.6895  0.6010
  0.6010  0.4372  0.4372  0.5348  0.5348  0.2586  0.2586  0.3996  0.3996  0.4490
  0.4490  0.3195  0.3195  0.3335  0.3335  0.3389  0.3954  0.3954

  free energy =  -0.143029249648E+04  energy without entropy=  -0.143025996761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3486(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0736
    SETDIJ:  cpu time    0.0257: real time    0.0263
     EDDAV:  cpu time    2.4605: real time    2.4607
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.5238: real time    2.5639

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.6258979E-04  (-0.9040582E-04)
 number of electron     895.9999889 magnetization 
 augmentation part      199.7547259 magnetization 

  free energy =  -0.143029255907E+04  energy without entropy=  -0.143026000584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17435.84441-17030.89888-16975.83683  -117.06899  -488.82697  -262.01141
  Hartree  2379.31028  2677.42385  2723.12298  -135.34998  -355.85682  -203.88477
  E(xc)   -3991.02825 -3995.68996 -3990.29747     0.33746    -0.80365     0.42283
  Local    2761.97089  2065.45636  1960.48926   258.72699   835.84490   464.20344
  n-local -2680.92723 -2680.92723 -2680.92723     0.00000     0.00000     0.00000
  augment  1409.50024  1409.50024  1409.50024     0.00000     0.00000     0.00000
  Kinetic 10505.56980 10515.11229 10513.77555    -6.01610     3.69740     9.14384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.08016   -15.65481   -15.80499     0.62938    -5.94514     7.87393
  in kB     -19.23661   -11.12052   -11.22720     0.44709    -4.22318     5.59331
  external pressure =      -13.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      4.75 kB
  Total+kin.     1.109       4.663       8.492      -2.129      -2.505       4.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.29255907 eV

  energy  without entropy=    -1430.26000584  energy(sigma->0) =    -1430.28170799
 
 d Force =-0.2367609E+00[-0.362E+00,-0.112E+00]  d Energy =-0.2374842E+00 0.723E-03
 d Force =-0.1102693E+01[-0.342E+01, 0.121E+01]  d Ewald  =-0.1102348E+01-0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1510


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.292559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.893872 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5368: real time    0.6905
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4617.98       4595.34

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.8197: real time   16.2554


--------------------------------------- Iteration   3487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8675: real time    3.8678
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9958: real time    4.0257

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) : 0.2284591E+00  (-0.1015176E-01)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7661636 magnetization 

  free energy =  -0.143006403733E+04  energy without entropy=  -0.143003970908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0739
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6311: real time    3.6314
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.7998

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1373002E-01  (-0.1451956E-01)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7623947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2286  1.9147  1.9147  1.8330  1.4891  1.4891  1.3821  1.1880  0.8114  0.8114
  0.9272  0.9272  0.9473  0.8606  0.6994  0.6994  0.5624  0.5624  0.5730  0.5730
  0.5237  0.4362  0.4362  0.2681  0.2681  0.3129  0.3129  0.4226  0.4226  0.3668
  0.3668  0.3169  0.3884  0.3642  0.3547

  free energy =  -0.143007776734E+04  energy without entropy=  -0.143005344466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0778
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5282: real time    3.5286
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6580: real time    3.7010

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.7028707E-03  (-0.8767653E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7639921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2376  1.8712  1.8712  1.8917  1.5908  1.5908  1.3874  0.9946  0.9946  1.0639
  1.0639  0.7585  0.7585  0.8709  0.6457  0.6457  0.5806  0.5806  0.6407  0.6407
  0.4456  0.4456  0.4855  0.4008  0.4008  0.2624  0.2624  0.3124  0.3124  0.4368
  0.4368  0.3221  0.3477  0.3477  0.3740  0.3792

  free energy =  -0.143007847021E+04  energy without entropy=  -0.143005415555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3487(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.5122: real time    2.5126
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.6420: real time    2.6771

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.4413466E-04  (-0.1240668E-03)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7644207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2364  1.8948  1.8948  1.9117  1.6295  1.6295  1.3848  1.0267  1.0267  1.0921
  1.0921  0.7083  0.7083  0.8696  0.7954  0.7954  0.5553  0.5553  0.6269  0.5586
  0.5586  0.5457  0.4277  0.4277  0.2856  0.2856  0.4543  0.4543  0.2649  0.2649
  0.3380  0.3380  0.3231  0.3412  0.3877  0.3877  0.3718

  free energy =  -0.143007851435E+04  energy without entropy=  -0.143005425929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3487(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0835
    SETDIJ:  cpu time    0.0246: real time    0.0258
     EDDAV:  cpu time    2.0501: real time    2.0503
       DOS:  cpu time    0.0019: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    2.1142: real time    2.1640

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1812080E-04  (-0.2617406E-04)
 number of electron     895.9999926 magnetization 
 augmentation part      199.7644207 magnetization 

  free energy =  -0.143007853247E+04  energy without entropy=  -0.143005436360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17444.18607-17033.88093-16963.31174  -129.56915  -489.48460  -275.96404
  Hartree  2373.21289  2673.72423  2733.67626  -146.24513  -356.09537  -210.55886
  E(xc)   -3991.09102 -3995.94703 -3990.34703     0.31702    -0.70122     0.49178
  Local    2777.18693  2072.84640  1937.52087   282.25274   836.09335   484.35764
  n-local -2681.44389 -2681.44389 -2681.44389     0.00000     0.00000     0.00000
  augment  1409.48032  1409.48032  1409.48032     0.00000     0.00000     0.00000
  Kinetic 10506.23317 10515.56655 10514.77398    -6.18986     3.98054     9.77579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.23916   -15.28583   -15.28270     0.56563    -6.20730     8.10230
  in kB     -18.63920   -10.85842   -10.85619     0.40180    -4.40940     5.75554
  external pressure =      -13.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.17 kB
  Total+kin.     1.600       5.048       8.860      -2.124      -2.539       4.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.07853247 eV

  energy  without entropy=    -1430.05436360  energy(sigma->0) =    -1430.07047618
 
 d Force =-0.2136155E+00[-0.337E+00,-0.905E-01]  d Energy =-0.2140266E+00 0.411E-03
 d Force =-0.1201917E+01[-0.349E+01, 0.109E+01]  d Ewald  =-0.1201658E+01-0.258E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1338


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.078532  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.679845 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5357: real time    0.6568
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4617.56       4597.59

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   18.1245: real time   18.5712


--------------------------------------- Iteration   3488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.1255
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7846: real time    3.7849
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9164: real time    3.9997

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1963050E+00  (-0.6456871E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.7726565 magnetization 

  free energy =  -0.142988220931E+04  energy without entropy=  -0.142986706544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0742
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6157: real time    3.6161
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7577: real time    3.7853

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1063895E-01  (-0.1140646E-01)
 number of electron     895.9999975 magnetization 
 augmentation part      199.7731949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.3369  1.9752  1.9752  1.9266  1.7969  1.5871  1.4042  1.1695  1.1695  1.1023
  1.1023  0.7182  0.7182  0.8352  0.8352  0.8590  0.7046  0.5469  0.5469  0.6019
  0.6019  0.5280  0.5280  0.3066  0.3066  0.5076  0.2488  0.4180  0.4180  0.4566
  0.3301  0.3301  0.3054  0.3609  0.3609  0.3785  0.3785  0.3802  0.3370

  free energy =  -0.142989284826E+04  energy without entropy=  -0.142987785950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0755
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4214: real time    3.4217
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0600
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5624: real time    3.5927

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5013909E-03  (-0.6604081E-03)
 number of electron     895.9999975 magnetization 
 augmentation part      199.7733340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.2633  2.0820  1.9389  1.9389  1.5360  1.1244  1.1244  1.0937  1.0937  0.9807
  0.9807  0.7798  0.7798  0.6514  0.6514  0.5684  0.5684  0.5856  0.5856  0.5568
  0.2144  0.4959  0.4758  0.4758  0.3245  0.3245  0.3700  0.3700  0.3429  0.3429
  0.2941  0.3173  0.3402  0.3562  0.3870

  free energy =  -0.142989334965E+04  energy without entropy=  -0.142987829811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3488(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0886
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3441: real time    2.3470
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4073: real time    2.4629

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6021832E-04  (-0.8055925E-04)
 number of electron     895.9999975 magnetization 
 augmentation part      199.7733340 magnetization 

  free energy =  -0.142989340987E+04  energy without entropy=  -0.142987832154E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5540: real time    0.5543
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17450.53403-17037.40909-16952.26164  -141.93614  -489.59361  -289.70798
  Hartree  2368.62083  2669.99448  2743.01574  -156.84642  -356.12369  -217.12532
  E(xc)   -3991.16840 -3996.17587 -3990.40313     0.29602    -0.60377     0.56326
  Local    2788.96188  2080.85116  1917.32581   305.32248   835.62189   504.16060
  n-local -2681.96199 -2681.96199 -2681.96199     0.00000     0.00000     0.00000
  augment  1409.46799  1409.46799  1409.46799     0.00000     0.00000     0.00000
  Kinetic 10507.01756 10516.01276 10515.60264    -6.30024     4.32560    10.34547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.22763   -14.85204   -14.84606     0.53569    -6.37358     8.23604
  in kB     -17.92066   -10.55027   -10.54602     0.38053    -4.52752     5.85054
  external pressure =      -13.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.62 kB
  Total+kin.     2.207       5.485       9.173      -2.078      -2.519       4.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.89340987 eV

  energy  without entropy=    -1429.87832154  energy(sigma->0) =    -1429.88838043
 
 d Force =-0.1848929E+00[-0.307E+00,-0.627E-01]  d Energy =-0.1851226E+00 0.230E-03
 d Force =-0.1174159E+01[-0.343E+01, 0.108E+01]  d Ewald  =-0.1173954E+01-0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1356


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.893410  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.494722 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5402: real time    0.6495
    FEWALD:  cpu time    0.0077: real time    0.0096

 real space projection operators:
  total allocation   :      36886.64 KBytes
  max/ min on nodes  :       4619.81       4597.03

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5898: real time   16.0226


--------------------------------------- Iteration   3489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0688
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7799: real time    3.7803
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9134: real time    3.9426

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1641509E+00  (-0.6551197E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7809146 magnetization 

  free energy =  -0.142972919874E+04  energy without entropy=  -0.142972257736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0860
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.5757: real time    3.5760
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7120: real time    3.7578

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1148590E-01  (-0.1223121E-01)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7813664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2551  2.0702  1.9970  1.9970  1.5319  1.2641  1.2641  1.0507  1.0507  1.0676
  1.0676  0.7561  0.7561  0.7779  0.7779  0.6567  0.6567  0.5544  0.5544  0.5331
  0.5331  0.4517  0.4517  0.2577  0.2577  0.4768  0.4768  0.2527  0.3739  0.3739
  0.3633  0.3633  0.3800  0.3741  0.3299  0.3299  0.3205

  free energy =  -0.142974068464E+04  energy without entropy=  -0.142973383929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0657
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3883: real time    3.3887
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5209: real time    3.5513

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4936613E-03  (-0.6574145E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7813631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.2592  2.0408  1.9415  1.9415  1.5333  1.3856  1.3856  1.1278  1.1278  0.9953
  0.9953  0.7504  0.7504  0.8251  0.8251  0.6478  0.6478  0.5502  0.5502  0.5241
  0.5241  0.2618  0.2618  0.5535  0.2494  0.4261  0.4261  0.4900  0.4900  0.3771
  0.3771  0.3383  0.3383  0.3171  0.3395  0.3764  0.3764  0.4062

  free energy =  -0.142974117830E+04  energy without entropy=  -0.142973473618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3489(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0781
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3901: real time    2.3904
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4686: real time    2.4998

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4829614E-04  (-0.6923797E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.7813631 magnetization 

  free energy =  -0.142974122660E+04  energy without entropy=  -0.142973470975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17454.84955-17041.56569-16942.76681  -154.02327  -489.12231  -303.10065
  Hartree  2364.87653  2665.64774  2751.51250  -167.39221  -355.75624  -223.49011
  E(xc)   -3991.26605 -3996.38532 -3990.47383     0.27708    -0.51641     0.63412
  Local    2797.77429  2089.94256  1899.46440   328.08664   834.21086   523.38491
  n-local -2682.43392 -2682.43392 -2682.43392     0.00000     0.00000     0.00000
  augment  1409.41959  1409.41959  1409.41959     0.00000     0.00000     0.00000
  Kinetic 10507.91407 10516.46841 10516.27766    -6.33531     4.74071    10.86204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.19653   -14.53812   -14.63191     0.61293    -6.44339     8.29031
  in kB     -17.18820   -10.32728   -10.39390     0.43540    -4.57711     5.88909
  external pressure =      -12.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.00 kB
  Total+kin.     2.824       5.839       9.332      -1.943      -2.444       4.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.74122660 eV

  energy  without entropy=    -1429.73470975  energy(sigma->0) =    -1429.73905432
 
 d Force =-0.1521057E+00[-0.274E+00,-0.305E-01]  d Energy =-0.1521833E+00 0.776E-04
 d Force =-0.1022875E+01[-0.325E+01, 0.120E+01]  d Ewald  =-0.1022670E+01-0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1109


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.741227  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.342539 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5402: real time    0.6421
    FEWALD:  cpu time    0.0080: real time    0.0083

 real space projection operators:
  total allocation   :      36883.55 KBytes
  max/ min on nodes  :       4621.92       4596.19

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5821: real time   15.9144


--------------------------------------- Iteration   3490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1521
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7884: real time    3.7887
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.9164: real time    4.0332

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1272607E+00  (-0.5502336E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7883628 magnetization 

  free energy =  -0.142961391765E+04  energy without entropy=  -0.142961384524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0760
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6450: real time    3.6453
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8154

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9752317E-02  (-0.1046979E-01)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7870672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.3370  2.1941  1.9143  1.9143  1.4619  1.4619  1.3508  1.0453  1.0453  0.9272
  0.8601  0.8601  0.6202  0.6202  0.6799  0.6799  0.5774  0.5774  0.2621  0.2621
  0.5208  0.5208  0.3515  0.3515  0.3055  0.3055  0.4351  0.4351  0.3651  0.3651
  0.3728  0.3728  0.4515  0.4515  0.4297

  free energy =  -0.142962366996E+04  energy without entropy=  -0.142962399243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0804
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4056: real time    3.4059
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0577: real time    0.0600
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5528: real time    3.5812

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4502164E-03  (-0.6281741E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7871022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.3431  2.2137  1.9290  1.9290  1.4789  1.4789  1.3456  1.0693  1.0693  0.8951
  0.8951  0.9446  0.6262  0.6262  0.6421  0.6421  0.6660  0.6660  0.2375  0.2375
  0.3270  0.3270  0.4530  0.4530  0.5210  0.5210  0.3354  0.3354  0.4675  0.3763
  0.3763  0.4022  0.4022  0.3657  0.3657  0.4016

  free energy =  -0.142962412018E+04  energy without entropy=  -0.142962425185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3490(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0764
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3269: real time    2.3271
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3891: real time    2.4309

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4771825E-04  (-0.7582452E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.7871022 magnetization 

  free energy =  -0.142962416790E+04  energy without entropy=  -0.142962447765E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5552: real time    0.5557
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.12370-17046.41874-16934.88013  -165.67384  -488.05029  -316.00307
  Hartree  2362.42630  2661.40347  2758.58882  -177.49660  -354.87366  -229.90128
  E(xc)   -3991.38827 -3996.56871 -3990.56215     0.25399    -0.43701     0.70485
  Local    2803.21906  2099.54092  1884.63777   349.87347   831.75919   542.14878
  n-local -2682.83726 -2682.83726 -2682.83726     0.00000     0.00000     0.00000
  augment  1409.33647  1409.33647  1409.33647     0.00000     0.00000     0.00000
  Kinetic 10508.86796 10516.82864 10516.74820    -6.25747     5.18217    11.33147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.13093   -14.34669   -14.59976     0.69954    -6.41960     8.28075
  in kB     -16.43124   -10.19129   -10.37106     0.49693    -4.56021     5.88230
  external pressure =      -12.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      6.31 kB
  Total+kin.     3.466       6.104       9.364      -1.787      -2.316       4.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.62416790 eV

  energy  without entropy=    -1429.62447765  energy(sigma->0) =    -1429.62427115
 
 d Force =-0.1169029E+00[-0.238E+00, 0.469E-02]  d Energy =-0.1170587E+00 0.156E-03
 d Force =-0.7597390E+00[-0.295E+01, 0.144E+01]  d Ewald  =-0.7594874E+00-0.252E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1318


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.624168  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.225480 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5484: real time    0.6764
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4622.20       4595.34

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5972: real time   16.1343


--------------------------------------- Iteration   3491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0840
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8035: real time    3.8038
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9339: real time    3.9767

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9056922E-01  (-0.5199420E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7909280 magnetization 

  free energy =  -0.142953355096E+04  energy without entropy=  -0.142953799746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0726
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6615: real time    3.6619
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8014: real time    3.8286

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9233932E-02  (-0.1000104E-01)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7925141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.3369  2.2060  1.9197  1.9197  1.4966  1.4966  1.3530  1.1258  1.1258  0.9852
  0.9852  0.9384  0.6992  0.6992  0.5542  0.5542  0.7072  0.7072  0.5733  0.5733
  0.5549  0.5549  0.2496  0.2496  0.3341  0.3341  0.5043  0.4077  0.4077  0.2871
  0.3737  0.3737  0.3250  0.4433  0.3643  0.3643  0.4155  0.3956

  free energy =  -0.142954278490E+04  energy without entropy=  -0.142954739509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0738
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4070: real time    3.4073
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5377: real time    3.5761

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4107573E-03  (-0.5900816E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7930943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.3052  2.2267  1.8890  1.8890  1.5187  1.5187  1.3773  1.1433  1.1433  0.9998
  0.9998  0.9438  0.7620  0.7620  0.5536  0.5536  0.7339  0.7339  0.5934  0.5934
  0.5548  0.2598  0.2598  0.2439  0.3304  0.3304  0.4012  0.4012  0.4458  0.4458
  0.4764  0.4764  0.4022  0.4022  0.3379  0.3570  0.3570  0.3813  0.3813

  free energy =  -0.142954319565E+04  energy without entropy=  -0.142954759005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3491(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0803
    SETDIJ:  cpu time    0.0275: real time    0.0276
     EDDAV:  cpu time    2.3024: real time    2.3026
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3689: real time    2.4129

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3330197E-04  (-0.7179803E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7930943 magnetization 

  free energy =  -0.142954322895E+04  energy without entropy=  -0.142954761734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5556: real time    0.5561
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.37793-17052.01576-16928.62935  -176.72244  -486.36844  -328.28691
  Hartree  2360.96389  2657.01563  2764.87199  -187.17628  -353.76528  -236.09494
  E(xc)   -3991.51641 -3996.70496 -3990.65088     0.22650    -0.36652     0.76848
  Local    2805.67959  2109.99769  1872.25171   370.53406   828.56184   560.06108
  n-local -2683.18148 -2683.18148 -2683.18148     0.00000     0.00000     0.00000
  augment  1409.26513  1409.26513  1409.26513     0.00000     0.00000     0.00000
  Kinetic 10509.92433 10517.12053 10517.06760    -6.05917     5.62560    11.76824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.87436   -14.13470   -14.63676     0.80267    -6.31279     8.21596
  in kB     -15.53863   -10.04070   -10.39734     0.57018    -4.48434     5.83627
  external pressure =      -11.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.66 kB
  Total+kin.     4.248       6.381       9.348      -1.607      -2.142       3.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.54322895 eV

  energy  without entropy=    -1429.54761734  energy(sigma->0) =    -1429.54469175
 
 d Force =-0.8070543E-01[-0.203E+00, 0.413E-01]  d Energy =-0.8093894E-01 0.234E-03
 d Force =-0.3996411E+00[-0.256E+01, 0.176E+01]  d Ewald  =-0.3993221E+00-0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1242


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.543229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.144542 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5432: real time    0.7155
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.78 KBytes
  max/ min on nodes  :       4619.81       4594.50

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6001: real time   16.0617


--------------------------------------- Iteration   3492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0858
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7490: real time    3.7493
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8779: real time    3.9237

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5559664E-01  (-0.6641965E-02)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7988255 magnetization 

  free energy =  -0.142948759901E+04  energy without entropy=  -0.142949316137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0784
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6473: real time    3.6476
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8200

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1058138E-01  (-0.1134145E-01)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7989171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1377  1.9834  1.9834  1.7681  1.3337  1.3337  1.2240  1.2240  1.0221  1.0221
  0.9121  0.9121  0.6286  0.6286  0.6716  0.6716  0.6431  0.6431  0.5199  0.5199
  0.4869  0.4869  0.2561  0.2561  0.3727  0.3727  0.2788  0.3332  0.3332  0.4268
  0.4268  0.4200  0.4200  0.3701  0.3701  0.3617

  free energy =  -0.142949818039E+04  energy without entropy=  -0.142950367508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0935
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4455: real time    3.4458
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0605
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5752: real time    3.6354

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5073614E-03  (-0.6481300E-03)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7983635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.1258  2.0014  2.0014  1.7548  1.3282  1.3282  1.2407  1.2407  1.0798  1.0798
  0.9155  0.9155  0.6049  0.6049  0.7049  0.7049  0.5825  0.5825  0.6421  0.6421
  0.5263  0.5263  0.2471  0.2471  0.4208  0.4208  0.3531  0.3531  0.2785  0.4074
  0.4074  0.3282  0.3282  0.4241  0.4241  0.3691  0.3691

  free energy =  -0.142949868776E+04  energy without entropy=  -0.142950432448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3492(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0760
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2809: real time    2.2814
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3548: real time    2.3852

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4760532E-04  (-0.7478794E-04)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7983635 magnetization 

  free energy =  -0.142949873536E+04  energy without entropy=  -0.142950427342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17455.66308-17058.38357-16924.01375  -186.99717  -484.07935  -339.83755
  Hartree  2360.76376  2652.28987  2769.96578  -196.11385  -352.32517  -241.89211
  E(xc)   -3991.64697 -3996.79253 -3990.73698     0.20064    -0.30213     0.82251
  Local    2804.92301  2121.51400  1862.69829   389.60441   824.55379   576.79520
  n-local -2683.47243 -2683.47243 -2683.47243     0.00000     0.00000     0.00000
  augment  1409.22219  1409.22219  1409.22219     0.00000     0.00000     0.00000
  Kinetic 10511.04956 10517.32406 10517.25470    -5.76770     6.03941    12.18116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.45544   -13.92989   -14.71368     0.92632    -6.11345     8.06920
  in kB     -14.53069    -9.89521   -10.45198     0.65802    -4.34274     5.73202
  external pressure =      -11.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.03 kB
  Total+kin.     5.152       6.646       9.303      -1.402      -1.915       3.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.49873536 eV

  energy  without entropy=    -1429.50427342  energy(sigma->0) =    -1429.50058138
 
 d Force =-0.4445909E-01[-0.167E+00, 0.779E-01]  d Energy =-0.4449359E-01 0.345E-04
 d Force = 0.3737554E-01[-0.210E+01, 0.217E+01]  d Ewald  = 0.3777938E-01-0.404E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1599


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.498735  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.100048 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5403: real time    0.6474
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4621.36       4594.22

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5745: real time   16.0148


--------------------------------------- Iteration   3493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0732
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7290: real time    3.7294
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    3.8934

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1877211E-01  (-0.5158843E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8040736 magnetization 

  free energy =  -0.142947991565E+04  energy without entropy=  -0.142948456603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0733
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6504: real time    3.6508
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7813: real time    3.8187

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9280520E-02  (-0.9991429E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8025023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1710  1.9806  1.9806  1.7078  1.4538  1.4538  1.3091  1.3091  1.1239  1.1239
  0.8576  0.8576  0.9278  0.9278  0.6419  0.6419  0.6016  0.6016  0.6354  0.6354
  0.5576  0.5576  0.4511  0.4511  0.4761  0.4761  0.2569  0.2569  0.3755  0.3755
  0.4053  0.4053  0.2784  0.2784  0.4136  0.3855  0.3582  0.3335  0.3335

  free energy =  -0.142948919617E+04  energy without entropy=  -0.142949358105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0813
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3460: real time    3.3463
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4929: real time    3.5214

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4568044E-03  (-0.5806221E-03)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8019606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2907  2.2400  1.8133  1.8133  1.5358  1.1652  1.1652  1.2292  1.2292  0.9269
  0.9269  0.6273  0.6273  0.7077  0.7077  0.7219  0.6114  0.6114  0.5914  0.4852
  0.4852  0.2598  0.2598  0.4658  0.4658  0.2633  0.2633  0.3386  0.3386  0.3233
  0.4216  0.4029  0.3782  0.3606  0.3606

  free energy =  -0.142948965297E+04  energy without entropy=  -0.142949431142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3493(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.0981
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3019: real time    2.3021
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3933: real time    2.4276

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4791666E-04  (-0.8303676E-04)
 number of electron     896.0000147 magnetization 
 augmentation part      199.8019606 magnetization 

  free energy =  -0.142948970089E+04  energy without entropy=  -0.142949417964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17452.05672-17065.52557-16921.00950  -196.32657  -481.19770  -350.55892
  Hartree  2361.80664  2647.49293  2773.10630  -204.07051  -350.60361  -247.44461
  E(xc)   -3991.78946 -3996.83495 -3990.83189     0.16950    -0.24657     0.87052
  Local    2800.94635  2133.76932  1856.61285   406.62868   819.77006   592.46152
  n-local -2683.67366 -2683.67366 -2683.67366     0.00000     0.00000     0.00000
  augment  1409.17389  1409.17389  1409.17389     0.00000     0.00000     0.00000
  Kinetic 10512.18784 10517.33666 10517.31525    -5.36193     6.38091    12.54779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.03660   -13.89285   -14.93823     1.03917    -5.89690     7.87629
  in kB     -13.52280    -9.86890   -10.61149     0.73818    -4.18891     5.59499
  external pressure =      -11.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.33 kB
  Total+kin.     6.068       6.783       9.151      -1.193      -1.688       3.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.48970089 eV

  energy  without entropy=    -1429.49417964  energy(sigma->0) =    -1429.49119380
 
 d Force =-0.8952579E-02[-0.132E+00, 0.114E+00]  d Energy =-0.9034475E-02 0.819E-04
 d Force = 0.5307440E+00[-0.158E+01, 0.264E+01]  d Ewald  = 0.5312678E+00-0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.489701  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.091013 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5353: real time    0.6284
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4624.31       4595.77

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4912: real time   15.8360


--------------------------------------- Iteration   3494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.1009
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7659: real time    3.7663
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8942: real time    3.9571

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1512373E-01  (-0.5383697E-02)
 number of electron     895.9999984 magnetization 
 augmentation part      199.8062093 magnetization 

  free energy =  -0.142950477670E+04  energy without entropy=  -0.142950729634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0849
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8295

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9551744E-02  (-0.1026273E-01)
 number of electron     895.9999984 magnetization 
 augmentation part      199.8042634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.2410  2.1811  1.9047  1.9047  1.5184  1.2268  1.2268  1.2391  1.2391  0.9629
  0.9629  0.7464  0.7464  0.7380  0.7380  0.6220  0.6220  0.6864  0.5693  0.5693
  0.4686  0.4686  0.2531  0.2531  0.4353  0.4353  0.2567  0.2567  0.4427  0.4427
  0.3607  0.3607  0.3168  0.4093  0.3802  0.3594  0.3594

  free energy =  -0.142951432844E+04  energy without entropy=  -0.142951705684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0794
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3421: real time    3.3424
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4855: real time    3.5157

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4718852E-03  (-0.6028849E-03)
 number of electron     895.9999984 magnetization 
 augmentation part      199.8046431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.2527  2.1620  1.9107  1.9107  1.5677  1.3134  1.3134  1.2267  1.2267  0.9530
  0.9530  0.8280  0.8280  0.6144  0.6144  0.7098  0.7098  0.6231  0.5825  0.5825
  0.2390  0.2390  0.4729  0.4729  0.4138  0.4138  0.5013  0.5013  0.2666  0.2666
  0.4502  0.3400  0.3400  0.3112  0.4079  0.3818  0.3631  0.3631

  free energy =  -0.142951480033E+04  energy without entropy=  -0.142951759667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3494(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0726
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2758: real time    2.2762
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3489: real time    2.3757

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5265583E-04  (-0.7163379E-04)
 number of electron     895.9999984 magnetization 
 augmentation part      199.8046431 magnetization 

  free energy =  -0.142951485298E+04  energy without entropy=  -0.142951756593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5568: real time    0.5574
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17446.66034-17073.41780-16919.57313  -204.54311  -477.75342  -360.37438
  Hartree  2363.32184  2642.17978  2775.57777  -211.63004  -348.56764  -252.64157
  E(xc)   -3991.93871 -3996.83618 -3990.93900     0.13616    -0.19635     0.90989
  Local    2794.63928  2147.14049  1852.60293   422.06504   814.28285   606.89582
  n-local -2683.81177 -2683.81177 -2683.81177     0.00000     0.00000     0.00000
  augment  1409.11179  1409.11179  1409.11179     0.00000     0.00000     0.00000
  Kinetic 10513.31934 10517.22571 10517.35055    -4.85778     6.63435    12.87940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.65006   -14.03945   -15.31234     1.17029    -5.60022     7.66916
  in kB     -12.53787    -9.97304   -10.87725     0.83132    -3.97816     5.44785
  external pressure =      -11.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.55 kB
  Total+kin.     6.976       6.777       8.888      -0.962      -1.417       3.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.51485298 eV

  energy  without entropy=    -1429.51756593  energy(sigma->0) =    -1429.51575730
 
 d Force = 0.2534482E-01[-0.982E-01, 0.149E+00]  d Energy = 0.2515210E-01 0.193E-03
 d Force = 0.1058722E+01[-0.103E+01, 0.315E+01]  d Ewald  = 0.1059344E+01-0.622E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1222


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.514853  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.116166 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5314: real time    0.6463
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4623.61       4599.42

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4695: real time   15.8561


--------------------------------------- Iteration   3495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.1005
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7306: real time    3.7310
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8614: real time    3.9221

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4907843E-01  (-0.4959466E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8056376 magnetization 

  free energy =  -0.142956387875E+04  energy without entropy=  -0.142956515660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0769
    SETDIJ:  cpu time    0.0245: real time    0.0254
     EDDAV:  cpu time    3.6418: real time    3.6422
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.8155

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8911541E-02  (-0.9638167E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8045892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1816  2.1816  1.7671  1.7671  1.6174  1.2915  1.2915  0.9850  0.9850  1.0014
  1.0014  0.9146  0.7894  0.7894  0.7383  0.5404  0.5404  0.2018  0.2642  0.2642
  0.4805  0.4805  0.4287  0.4287  0.5251  0.5067  0.3141  0.3141  0.3942  0.3942
  0.3613  0.3613  0.4125  0.4125  0.4092

  free energy =  -0.142957279029E+04  energy without entropy=  -0.142957420697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0749
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4492: real time    3.4495
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5773: real time    3.6183

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4405702E-03  (-0.6046093E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8062542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1877  2.1877  1.7345  1.7345  1.6678  1.3636  1.3636  1.0429  1.0429  0.9265
  0.9265  0.9729  0.8144  0.8144  0.8617  0.5339  0.5339  0.1641  0.5018  0.5018
  0.2505  0.2505  0.4996  0.4996  0.4178  0.4178  0.4727  0.4001  0.4001  0.3187
  0.3187  0.3652  0.3652  0.4097  0.4010  0.4010

  free energy =  -0.142957323086E+04  energy without entropy=  -0.142957429723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3495(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0799
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3288: real time    2.3291
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3933: real time    2.4367

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3849271E-04  (-0.7151869E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.8062542 magnetization 

  free energy =  -0.142957326936E+04  energy without entropy=  -0.142957459662E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1957: real time    0.1958
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17439.59969-17082.01079-16919.64261  -211.49439  -473.78710  -369.23022
  Hartree  2366.01253  2636.81220  2776.41249  -217.99840  -346.40485  -257.45296
  E(xc)   -3992.08466 -3996.78815 -3991.04984     0.10154    -0.15355     0.94227
  Local    2785.44892  2161.23088  1851.66587   434.94052   808.27578   619.99141
  n-local -2683.86090 -2683.86090 -2683.86090     0.00000     0.00000     0.00000
  augment  1409.06868  1409.06868  1409.06868     0.00000     0.00000     0.00000
  Kinetic 10514.36765 10516.93678 10517.36096    -4.25384     6.79949    13.14639
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.27895   -14.24278   -15.67683     1.29543    -5.27023     7.39689
  in kB     -11.56389   -10.11748   -11.13616     0.92022    -3.74375     5.25444
  external pressure =      -10.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      7.75 kB
  Total+kin.     7.892       6.717       8.627      -0.726      -1.134       3.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.57326936 eV

  energy  without entropy=    -1429.57459662  energy(sigma->0) =    -1429.57371178
 
 d Force = 0.5865065E-01[-0.651E-01, 0.182E+00]  d Energy = 0.5841637E-01 0.234E-03
 d Force = 0.1601212E+01[-0.469E+00, 0.367E+01]  d Ewald  = 0.1601916E+01-0.703E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.573269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.174582 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5391: real time    0.6608
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4621.92       4599.00

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5626: real time   15.9969


--------------------------------------- Iteration   3496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0972
    SETDIJ:  cpu time    0.0257: real time    0.0304
     EDDAV:  cpu time    3.7790: real time    3.7794
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0588: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9099: real time    3.9746

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8044209E-01  (-0.5152456E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.8081904 magnetization 

  free energy =  -0.142965367295E+04  energy without entropy=  -0.142965509121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0864
    SETDIJ:  cpu time    0.0263: real time    0.0279
     EDDAV:  cpu time    3.7008: real time    3.7011
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8436: real time    3.8851

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9208746E-02  (-0.9829524E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.8070751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.2472  2.1568  1.7774  1.7774  1.7346  1.4062  1.4062  1.0518  1.0518  0.9798
  0.9798  0.8664  0.8664  0.8525  0.8525  0.5555  0.5555  0.6319  0.6319  0.1544
  0.2486  0.2486  0.4299  0.4299  0.4643  0.4643  0.4716  0.4716  0.3187  0.3187
  0.3615  0.3615  0.3855  0.3855  0.3631  0.3631  0.4292  0.4134

  free energy =  -0.142966288170E+04  energy without entropy=  -0.142966444635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0852
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4564: real time    3.4567
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5867: real time    3.6367

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4746554E-03  (-0.5852679E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.8065182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.2583  2.1456  1.7925  1.7925  1.7907  1.4032  1.4032  1.0811  1.0811  1.0084
  1.0084  0.8629  0.8629  0.8367  0.8367  0.7196  0.7196  0.5313  0.5313  0.1562
  0.2366  0.2366  0.5183  0.5183  0.3976  0.3976  0.4405  0.4405  0.4907  0.3187
  0.3187  0.4010  0.4010  0.3656  0.3656  0.3638  0.3638  0.4290  0.4175

  free energy =  -0.142966335635E+04  energy without entropy=  -0.142966475479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3496(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0785
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2595: real time    2.2598
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3243: real time    2.3677

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4604146E-04  (-0.7038730E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.8065182 magnetization 

  free energy =  -0.142966340240E+04  energy without entropy=  -0.142966476338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17431.02019-17091.22860-16921.14553  -217.04738  -469.35182  -377.09653
  Hartree  2369.68821  2631.41174  2776.25417  -223.48022  -343.98225  -262.00125
  E(xc)   -3992.22656 -3996.69218 -3991.16623     0.06836    -0.11950     0.96521
  Local    2773.76970  2175.95323  1853.06283   445.48564   801.64811   631.88684
  n-local -2683.84333 -2683.84333 -2683.84333     0.00000     0.00000     0.00000
  augment  1409.03242  1409.03242  1409.03242     0.00000     0.00000     0.00000
  Kinetic 10515.30163 10516.48083 10517.38349    -3.57905     6.89027    13.34683
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.92959   -14.51736   -16.05366     1.44736    -4.91520     7.10111
  in kB     -10.60536   -10.31253   -11.40385     1.02814    -3.49155     5.04433
  external pressure =      -10.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.92 kB
  Total+kin.     8.813       6.591       8.352      -0.463      -0.846       3.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.66340240 eV

  energy  without entropy=    -1429.66476338  energy(sigma->0) =    -1429.66385606
 
 d Force = 0.9066556E-01[-0.336E-01, 0.215E+00]  d Energy = 0.9013304E-01 0.533E-03
 d Force = 0.2140621E+01[ 0.858E-01, 0.420E+01]  d Ewald  = 0.2141395E+01-0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1158


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.663402  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.264715 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5376: real time    0.6484
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4626.28       4594.22

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6334: real time   16.0828


--------------------------------------- Iteration   3497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0909
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7159: real time    3.7163
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8456: real time    3.8973

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1110151E+00  (-0.5309807E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.8076205 magnetization 

  free energy =  -0.142977437141E+04  energy without entropy=  -0.142977794041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0736
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6801: real time    3.6805
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8100: real time    3.8534

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9266726E-02  (-0.9872371E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.8060643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.1189  2.1189  1.9129  1.6799  1.6799  1.2398  1.2398  1.0621  1.0621  1.0525
  0.8753  0.8753  0.8860  0.8860  0.8629  0.5279  0.5279  0.5797  0.5797  0.4519
  0.4519  0.2073  0.4072  0.4072  0.2690  0.2840  0.2840  0.3631  0.3631  0.4258
  0.4258  0.3211  0.3211  0.3977  0.3977  0.3782

  free energy =  -0.142978363813E+04  energy without entropy=  -0.142978727010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0873
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4057: real time    3.4062
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5473: real time    3.5830

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4400523E-03  (-0.5735432E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.8065293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1214  2.1214  1.9131  1.6568  1.6568  1.2536  1.2536  1.0564  1.0564  1.0787
  1.0787  0.8724  0.8724  0.8493  0.8493  0.5321  0.5321  0.6150  0.6150  0.2033
  0.4480  0.4480  0.2487  0.3649  0.3649  0.4631  0.4631  0.4101  0.4101  0.2968
  0.2968  0.3151  0.3151  0.3923  0.3923  0.3902  0.3902

  free energy =  -0.142978407819E+04  energy without entropy=  -0.142978770714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3497(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2557: real time    2.2559
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3181: real time    2.3533

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5177656E-04  (-0.6737418E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.8065293 magnetization 

  free energy =  -0.142978412996E+04  energy without entropy=  -0.142978777177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0021
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17421.08382-17100.96890-16924.00154  -221.09613  -464.51035  -383.96490
  Hartree  2374.09162  2625.84784  2774.87398  -227.68297  -341.57345  -266.17345
  E(xc)   -3992.35664 -3996.54885 -3991.28175     0.03822    -0.09296     0.97801
  Local    2759.94458  2191.28188  1856.89710   453.17804   794.74975   642.47812
  n-local -2683.75440 -2683.75440 -2683.75440     0.00000     0.00000     0.00000
  augment  1409.01698  1409.01698  1409.01698     0.00000     0.00000     0.00000
  Kinetic 10516.08010 10515.88564 10517.40843    -2.85048     6.90368    13.48691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.69306   -14.87131   -16.47268     1.58668    -4.52333     6.80469
  in kB      -9.72698   -10.56396   -11.70151     1.12711    -3.21318     4.83377
  external pressure =      -10.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.04 kB
  Total+kin.     9.676       6.392       8.039      -0.203      -0.545       3.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.78412996 eV

  energy  without entropy=    -1429.78777177  energy(sigma->0) =    -1429.78534390
 
 d Force = 0.1210923E+00[-0.349E-02, 0.246E+00]  d Energy = 0.1207276E+00 0.365E-03
 d Force = 0.2659205E+01[ 0.617E+00, 0.470E+01]  d Ewald  = 0.2660031E+01-0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.784130  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.385443 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5356: real time    0.6787
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4622.34       4594.64

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4843: real time   15.8854


--------------------------------------- Iteration   3498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8281: real time    3.8285
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0657: real time    0.0659
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9622: real time    3.9928

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1425640E+00  (-0.4275160E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.8064644 magnetization 

  free energy =  -0.142992664222E+04  energy without entropy=  -0.142993408676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0730
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6754: real time    3.6757
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8134: real time    3.8448

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7315577E-02  (-0.7961142E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.8030042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.1677  2.1677  1.7771  1.6752  1.4949  1.3753  1.3753  1.1586  1.1586  1.1279
  1.1279  1.0392  0.9088  0.9088  0.7275  0.7275  0.7184  0.5444  0.5444  0.5756
  0.4370  0.4370  0.2115  0.2115  0.4133  0.4133  0.4588  0.4588  0.4011  0.4011
  0.3692  0.3692  0.3057  0.3057  0.3118  0.3465  0.3465  0.4158  0.4067

  free energy =  -0.142993395780E+04  energy without entropy=  -0.142994134019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0710
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4229: real time    3.4232
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5639: real time    3.5905

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3530631E-03  (-0.4540011E-03)
 number of electron     895.9999978 magnetization 
 augmentation part      199.8039420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1569  2.1569  1.7339  1.4697  1.4697  1.3738  1.3738  1.0659  1.0659  0.9525
  0.9525  0.8638  0.8638  0.7549  0.7367  0.6172  0.6172  0.5774  0.5774  0.4505
  0.4505  0.3824  0.3824  0.2516  0.2516  0.2654  0.2654  0.3455  0.3455  0.3966
  0.3966  0.3366  0.4201  0.3729  0.3729

  free energy =  -0.142993431086E+04  energy without entropy=  -0.142994192207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3498(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0690
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2306: real time    2.2308
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2936: real time    2.3250

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2812281E-04  (-0.5635596E-04)
 number of electron     895.9999978 magnetization 
 augmentation part      199.8039420 magnetization 

  free energy =  -0.142993433899E+04  energy without entropy=  -0.142994187789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0371: real time    0.0372
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0423: real time    0.0476
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17409.96569-17111.10614-16928.12933  -223.56700  -459.33364  -389.84655
  Hartree  2379.27851  2620.23463  2772.13517  -230.71105  -338.99290  -269.98558
  E(xc)   -3992.47707 -3996.36825 -3991.39357     0.01153    -0.07360     0.97660
  Local    2744.06782  2206.98231  1863.25070   458.08106   787.44747   651.73247
  n-local -2683.58814 -2683.58814 -2683.58814     0.00000     0.00000     0.00000
  augment  1409.01366  1409.01366  1409.01366     0.00000     0.00000     0.00000
  Kinetic 10516.67401 10515.19271 10517.41675    -2.07412     6.86017    13.57044
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.62839   -15.27069   -16.92624     1.74042    -4.09249     6.44739
  in kB      -8.97068   -10.84766   -12.02370     1.23632    -2.90713     4.57996
  external pressure =      -10.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      8.09 kB
  Total+kin.    10.441       6.143       7.694       0.074      -0.231       2.943


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.93433899 eV

  energy  without entropy=    -1429.94187789  energy(sigma->0) =    -1429.93685195
 
 d Force = 0.1502641E+00[ 0.255E-01, 0.275E+00]  d Energy = 0.1502090E+00 0.551E-04
 d Force = 0.3146119E+01[ 0.111E+01, 0.518E+01]  d Ewald  = 0.3146979E+01-0.860E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1217


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.934339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.535652 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5273: real time    0.6665
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4624.59       4593.52

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5827: real time   15.9406


--------------------------------------- Iteration   3499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0745
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7032: real time    3.7036
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8289: real time    3.8667

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1711399E+00  (-0.4475258E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8017528 magnetization 

  free energy =  -0.143010545074E+04  energy without entropy=  -0.143011840537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.1217
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6565: real time    3.6568
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8760

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7160273E-02  (-0.7793540E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8022705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.1794  2.1794  1.7844  1.5409  1.5409  1.4607  1.4607  1.0281  1.0281  1.0430
  1.0430  0.9094  0.9094  0.6456  0.6456  0.7377  0.6863  0.6863  0.6694  0.4491
  0.4491  0.2352  0.2614  0.2614  0.4616  0.4616  0.3423  0.3423  0.4746  0.4024
  0.4024  0.4200  0.3144  0.3490  0.3490  0.3697  0.3697

  free energy =  -0.143011261101E+04  energy without entropy=  -0.143012564033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0970
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.4261: real time    3.4264
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5737: real time    3.6166

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3314060E-03  (-0.4565440E-03)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8019250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1825  2.1825  1.7919  1.5838  1.5838  1.4531  1.4531  0.9957  0.9957  1.0503
  1.0503  1.0222  1.0222  0.7217  0.7217  0.7228  0.6258  0.6258  0.6728  0.5302
  0.5302  0.4866  0.4866  0.2193  0.4150  0.4150  0.2967  0.2967  0.3412  0.3412
  0.4051  0.4051  0.3150  0.3491  0.3491  0.4072  0.4072  0.3781

  free energy =  -0.143011294242E+04  energy without entropy=  -0.143012600173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3499(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0706
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2033: real time    2.2035
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2782: real time    2.3015

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1836241E-05  (-0.6024736E-04)
 number of electron     895.9999881 magnetization 
 augmentation part      199.8019250 magnetization 

  free energy =  -0.143011294426E+04  energy without entropy=  -0.143012604521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17397.85152-17121.49262-16933.45017  -224.42311  -453.90096  -394.77056
  Hartree  2385.04053  2614.57641  2768.28141  -232.61635  -336.38137  -273.31911
  E(xc)   -3992.59271 -3996.15398 -3991.50333    -0.00717    -0.06083     0.95961
  Local    2726.51642  2222.90899  1871.82812   460.24631   779.95367   659.59081
  n-local -2683.31701 -2683.31701 -2683.31701     0.00000     0.00000     0.00000
  augment  1409.01854  1409.01854  1409.01854     0.00000     0.00000     0.00000
  Kinetic 10517.05918 10514.39682 10517.38850    -1.30988     6.76909    13.63011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.75804   -15.69432   -17.38541     1.88981    -3.62040     6.09088
  in kB      -8.35242   -11.14859   -12.34987     1.34244    -2.57178     4.32671
  external pressure =      -10.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      8.10 kB
  Total+kin.    11.091       5.861       7.338       0.352       0.097       2.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.11294426 eV

  energy  without entropy=    -1430.12604521  energy(sigma->0) =    -1430.11731124
 
 d Force = 0.1784434E+00[ 0.537E-01, 0.303E+00]  d Energy = 0.1786053E+00-0.162E-03
 d Force = 0.3591918E+01[ 0.157E+01, 0.562E+01]  d Ewald  = 0.3592804E+01-0.886E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.112944  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.714257 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5289: real time    0.6193
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4624.73       4595.20

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4390: real time   15.7908


--------------------------------------- Iteration   3500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0997
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7955: real time    3.7958
       DOS:  cpu time    0.0020: real time    0.0046
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9228: real time    3.9880

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1984911E+00  (-0.4626746E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7995343 magnetization 

  free energy =  -0.143031143350E+04  energy without entropy=  -0.143033078966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0636: real time    2.6923
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6250: real time    3.6254
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7823: real time    6.4122

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7446259E-02  (-0.8161898E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7962203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1099  2.1099  1.7106  1.7106  1.7419  1.4587  1.0874  1.0874  1.1181  1.1181
  0.9819  0.9819  0.8675  0.8675  0.6573  0.6573  0.6828  0.4648  0.4648  0.4117
  0.4117  0.5127  0.4877  0.2677  0.4110  0.4110  0.3250  0.3250  0.3342  0.3342
  0.4316  0.4071  0.3406  0.3647  0.3647

  free energy =  -0.143031887976E+04  energy without entropy=  -0.143033848780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0719
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4046: real time    3.4050
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.5730

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3738328E-03  (-0.5007832E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7979185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1162  2.1162  1.7428  1.7428  1.7101  1.3720  1.2297  1.2297  1.0725  1.0725
  1.0268  1.0268  0.8158  0.8158  0.7505  0.6789  0.6789  0.4738  0.4738  0.5526
  0.3993  0.3993  0.4307  0.4307  0.4805  0.2676  0.3224  0.3224  0.4009  0.4009
  0.3315  0.3315  0.3316  0.4296  0.4089  0.3792

  free energy =  -0.143031925360E+04  energy without entropy=  -0.143033867493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3500(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0602: real time    0.0936
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2807: real time    2.2809
       DOS:  cpu time    0.0017: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3681: real time    2.4026

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2014726E-04  (-0.6299642E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7979185 magnetization 

  free energy =  -0.143031927374E+04  energy without entropy=  -0.143033879244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.93363-17131.96143-16939.89108  -223.66777  -448.29885  -398.78051
  Hartree  2391.54784  2609.18937  2763.33670  -233.46129  -334.08875  -276.40270
  E(xc)   -3992.70028 -3995.91069 -3991.60090    -0.02016    -0.05920     0.92770
  Local    2707.33824  2238.58846  1882.59692   459.77077   772.68296   666.32577
  n-local -2682.96017 -2682.96017 -2682.96017     0.00000     0.00000     0.00000
  augment  1409.02251  1409.02251  1409.02251     0.00000     0.00000     0.00000
  Kinetic 10517.24470 10513.58206 10517.27479    -0.57354     6.64662    13.66876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.07227   -16.08138   -17.85270     2.04802    -3.11723     5.73902
  in kB      -7.86528   -11.42354   -12.68181     1.45483    -2.21435     4.07676
  external pressure =      -10.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      8.06 kB
  Total+kin.    11.631       5.592       6.967       0.639       0.431       2.852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.31927374 eV

  energy  without entropy=    -1430.33879244  energy(sigma->0) =    -1430.32577997
 
 d Force = 0.2063654E+00[ 0.822E-01, 0.331E+00]  d Energy = 0.2063295E+00 0.359E-04
 d Force = 0.3990493E+01[ 0.197E+01, 0.601E+01]  d Ewald  = 0.3991383E+01-0.889E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1390


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.319274  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.920586 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5407: real time    0.6668
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4626.56       4592.25

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5770: real time   18.6154


--------------------------------------- Iteration   3501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0742
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7051: real time    3.7056
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8330: real time    3.8691

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2266084E+00  (-0.3759415E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7939850 magnetization 

  free energy =  -0.143054586199E+04  energy without entropy=  -0.143057239453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6396: real time    3.6400
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7819: real time    3.8067

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6607466E-02  (-0.7336418E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7908236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.0715  2.0715  1.8566  1.8566  1.5523  1.5523  1.3288  1.3288  1.0789  1.0789
  1.0388  1.0388  0.8522  0.8522  0.8341  0.6961  0.6961  0.4986  0.4986  0.5817
  0.5817  0.3997  0.3997  0.2461  0.4596  0.4596  0.4825  0.3382  0.3382  0.4567
  0.4341  0.3251  0.3251  0.3295  0.3663  0.3663  0.3863  0.3863

  free energy =  -0.143055246945E+04  energy without entropy=  -0.143057922209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0653
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4522: real time    3.4525
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5827: real time    3.6125

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2933996E-03  (-0.4691739E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7925901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.0747  2.0747  2.0086  1.8002  1.5400  1.5400  1.3297  1.3297  1.1466  1.1466
  1.0341  1.0341  0.8418  0.8418  0.8075  0.6260  0.6260  0.7000  0.7000  0.4800
  0.4800  0.5339  0.5339  0.3965  0.3965  0.2446  0.3375  0.3375  0.4417  0.4417
  0.4567  0.4263  0.3178  0.3178  0.3494  0.3494  0.3781  0.3781  0.3678

  free energy =  -0.143055276285E+04  energy without entropy=  -0.143057935526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3501(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0749
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1410: real time    2.1412
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2048: real time    2.2438

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2635843E-04  (-0.5312410E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7925901 magnetization 

  free energy =  -0.143055278921E+04  energy without entropy=  -0.143057939508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0643: real time    0.0643
    FORLOC:  cpu time    0.0475: real time    0.0475
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.40619-17142.32880-16947.38828  -221.34566  -442.61948  -401.93176
  Hartree  2398.15590  2604.18871  2757.07683  -233.16711  -331.94389  -279.30225
  E(xc)   -3992.80398 -3995.64636 -3991.68713    -0.02224    -0.06114     0.87528
  Local    2687.30333  2253.64423  1895.66614   456.61348   765.57414   672.06372
  n-local -2682.53441 -2682.53441 -2682.53441     0.00000     0.00000     0.00000
  augment  1409.02925  1409.02925  1409.02925     0.00000     0.00000     0.00000
  Kinetic 10517.24748 10512.74537 10517.06264     0.09258     6.48799    13.72862
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.64010   -16.53348   -18.40644     2.17105    -2.56238     5.43361
  in kB      -7.55828   -11.74469   -13.07516     1.54222    -1.82021     3.85981
  external pressure =      -10.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.93 kB
  Total+kin.    12.011       5.264       6.527       0.903       0.785       2.871


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.55278921 eV

  energy  without entropy=    -1430.57939508  energy(sigma->0) =    -1430.56165783
 
 d Force = 0.2338563E+00[ 0.110E+00, 0.358E+00]  d Energy = 0.2335155E+00 0.341E-03
 d Force = 0.4335999E+01[ 0.232E+01, 0.636E+01]  d Ewald  = 0.4336867E+01-0.868E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.552789  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.154102 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5279: real time    0.6209
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4625.72       4594.50

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3663: real time   15.6781


--------------------------------------- Iteration   3502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0683
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7458: real time    3.7461
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8719: real time    3.9025

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2523253E+00  (-0.3820903E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7891554 magnetization 

  free energy =  -0.143080508816E+04  energy without entropy=  -0.143083958823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0741
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6736: real time    3.6739
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8128: real time    3.8413

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6784661E-02  (-0.7496981E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7858529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.2292  1.9168  1.9168  1.6142  1.6142  1.1970  1.1970  1.1077  1.1077  1.1245
  1.1245  0.8468  0.8468  0.9107  0.5373  0.5373  0.6376  0.6376  0.6562  0.5676
  0.4929  0.4929  0.3725  0.3725  0.2672  0.2881  0.2881  0.3639  0.3639  0.3289
  0.4529  0.4407  0.3573  0.3858  0.3858  0.3987

  free energy =  -0.143081187282E+04  energy without entropy=  -0.143084670287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0880
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3325: real time    3.3328
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.4735: real time    3.5184

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3138631E-03  (-0.4549812E-03)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7860924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.2282  1.8181  1.8181  1.7439  1.7439  1.2481  1.2481  1.2390  1.1055  1.1055
  0.8981  0.8981  0.9486  0.8328  0.8328  0.7791  0.6156  0.6156  0.5046  0.5046
  0.3883  0.3883  0.4835  0.4835  0.3645  0.3645  0.2889  0.2889  0.4630  0.4453
  0.4453  0.2977  0.3851  0.3851  0.3281  0.3467  0.3862

  free energy =  -0.143081218668E+04  energy without entropy=  -0.143084682702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3502(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0961
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2598: real time    2.2600
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3277: real time    2.3827

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3132237E-04  (-0.5896139E-04)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7860924 magnetization 

  free energy =  -0.143081221800E+04  energy without entropy=  -0.143084686596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.46414-17152.39705-16955.88962  -217.54228  -436.95851  -404.28606
  Hartree  2404.97071  2599.72469  2750.15056  -231.83872  -330.02759  -281.89788
  E(xc)   -3992.89427 -3995.36494 -3991.75770    -0.00687    -0.06838     0.80320
  Local    2666.58684  2267.80693  1910.41320   451.03249   758.78575   676.73433
  n-local -2682.01772 -2682.01772 -2682.01772     0.00000     0.00000     0.00000
  augment  1409.04082  1409.04082  1409.04082     0.00000     0.00000     0.00000
  Kinetic 10517.08394 10511.91609 10516.71327     0.64626     6.31460    13.80870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.32529   -16.92265   -18.97866     2.29087    -1.95413     5.16228
  in kB      -7.33465   -12.02115   -13.48165     1.62734    -1.38813     3.66707
  external pressure =      -10.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.79 kB
  Total+kin.    12.324       4.972       6.066       1.164       1.158       2.925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.81221800 eV

  energy  without entropy=    -1430.84686596  energy(sigma->0) =    -1430.82376732
 
 d Force = 0.2598616E+00[ 0.135E+00, 0.384E+00]  d Energy = 0.2594288E+00 0.433E-03
 d Force = 0.4626410E+01[ 0.261E+01, 0.665E+01]  d Ewald  = 0.4627260E+01-0.850E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1361


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.812218  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.413531 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5462: real time    0.6818
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4627.69       4592.81

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4570: real time   15.9025


--------------------------------------- Iteration   3503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0783
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7244: real time    3.7248
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8554: real time    3.8938

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2752580E+00  (-0.4866635E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7801551 magnetization 

  free energy =  -0.143108744467E+04  energy without entropy=  -0.143113102383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0865
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7981: real time    3.8388

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8277403E-02  (-0.8871588E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7790589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.2051  1.9436  1.9436  1.6913  1.6913  1.3838  1.3838  1.0113  1.0113  1.0946
  1.0946  1.0151  1.0151  0.8188  0.8188  0.8517  0.7256  0.7256  0.5190  0.5190
  0.6629  0.3984  0.3984  0.2765  0.2765  0.4022  0.4022  0.3080  0.3258  0.3258
  0.4777  0.4682  0.4438  0.4438  0.4316  0.4316  0.3566  0.3566  0.3963

  free energy =  -0.143109572207E+04  energy without entropy=  -0.143113938264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0918
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3864: real time    3.3867
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5189: real time    3.5742

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3923965E-03  (-0.5344972E-03)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7795689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.0917  1.9701  1.9701  1.7829  1.5139  1.1843  1.1843  1.0643  1.0643  1.1208
  1.0698  0.8259  0.8259  0.8333  0.5598  0.5598  0.6328  0.6328  0.6166  0.4144
  0.4144  0.4870  0.4870  0.3077  0.3077  0.3679  0.3679  0.4109  0.4109  0.3197
  0.3621  0.3621  0.4081  0.3539  0.3539

  free energy =  -0.143109611447E+04  energy without entropy=  -0.143113989483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3503(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0818
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.3594: real time    2.3597
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4361: real time    2.4701

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1634943E-04  (-0.6838589E-04)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7795689 magnetization 

  free energy =  -0.143109613082E+04  energy without entropy=  -0.143113980261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5668: real time    0.5670
    STRESS:  cpu time    0.2017: real time    0.2018
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.29800-17161.96010-16965.35294  -212.37799  -431.41348  -405.90807
  Hartree  2412.37023  2595.73451  2742.01183  -229.43022  -328.31337  -284.05674
  E(xc)   -3992.96854 -3995.06509 -3991.80685     0.02390    -0.08329     0.71250
  Local    2644.98755  2280.96442  1927.35864   443.05504   752.36007   680.26498
  n-local -2681.44995 -2681.44995 -2681.44995     0.00000     0.00000     0.00000
  augment  1409.08399  1409.08399  1409.08399     0.00000     0.00000     0.00000
  Kinetic 10516.79314 10511.09482 10516.25070     1.08504     6.13693    13.88994
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.11305   -17.22888   -19.53606     2.35577    -1.31315     4.90261
  in kB      -7.18389   -12.23868   -13.87760     1.67344    -0.93280     3.48261
  external pressure =      -11.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      7.64 kB
  Total+kin.    12.578       4.732       5.607       1.385       1.534       2.991


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.09613082 eV

  energy  without entropy=    -1431.13980261  energy(sigma->0) =    -1431.11068808
 
 d Force = 0.2841260E+00[ 0.159E+00, 0.409E+00]  d Energy = 0.2839128E+00 0.213E-03
 d Force = 0.4859254E+01[ 0.284E+01, 0.688E+01]  d Ewald  = 0.4860079E+01-0.825E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.096131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.697443 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5501: real time    0.7552
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4625.02       4590.14

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6053: real time   16.1411


--------------------------------------- Iteration   3504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0971
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7362: real time    3.7366
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8650: real time    3.9235

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2971629E+00  (-0.4987179E-02)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7752405 magnetization 

  free energy =  -0.143139327738E+04  energy without entropy=  -0.143144662230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0784
    SETDIJ:  cpu time    0.0255: real time    0.0265
     EDDAV:  cpu time    3.6295: real time    3.6298
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8025

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8690906E-02  (-0.9341605E-02)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7727599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.0850  2.0850  1.8535  1.8535  1.6825  1.2373  1.2373  1.2710  1.0638  1.0638
  1.0658  0.8951  0.7446  0.7446  0.5677  0.5677  0.5731  0.5731  0.6505  0.6505
  0.6673  0.3827  0.3827  0.2869  0.2869  0.4753  0.4753  0.4881  0.3159  0.3159
  0.4248  0.4248  0.3896  0.3896  0.3492  0.3907  0.3907

  free energy =  -0.143140196829E+04  energy without entropy=  -0.143145480506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0789
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4186: real time    3.4189
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5483: real time    3.5921

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3594716E-03  (-0.6052744E-03)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7717376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.1203  2.1203  1.8484  1.8484  1.7025  1.2590  1.2590  1.2807  1.1293  1.1293
  1.0675  0.8425  0.8425  0.5633  0.5633  0.6389  0.6389  0.5620  0.5620  0.6592
  0.6350  0.5382  0.5382  0.3839  0.3839  0.2662  0.3075  0.3075  0.3228  0.3228
  0.4497  0.4497  0.4182  0.4182  0.3609  0.3609  0.3780  0.4102

  free energy =  -0.143140232776E+04  energy without entropy=  -0.143145588826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3504(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0768
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3629: real time    2.3632
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4254: real time    2.4678

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3050514E-04  (-0.7390812E-04)
 number of electron     896.0000181 magnetization 
 augmentation part      199.7717376 magnetization 

  free energy =  -0.143140235826E+04  energy without entropy=  -0.143145579159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.09248-17170.80682-16975.74677  -206.00298  -426.07815  -406.86239
  Hartree  2419.75532  2592.14340  2732.91386  -226.00990  -327.13620  -286.23803
  E(xc)   -3993.04169 -3994.75952 -3991.83824     0.07287    -0.10679     0.60297
  Local    2623.22101  2292.88060  1946.16329   432.95360   746.71808   683.20746
  n-local -2680.87635 -2680.87635 -2680.87635     0.00000     0.00000     0.00000
  augment  1409.12399  1409.12399  1409.12399     0.00000     0.00000     0.00000
  Kinetic 10516.40038 10510.30337 10515.64181     1.38850     5.98631    13.94774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.14129   -17.62280   -20.24989     2.40209    -0.61675     4.65774
  in kB      -7.20395   -12.51850   -14.38467     1.70634    -0.43811     3.30867
  external pressure =      -11.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      7.38 kB
  Total+kin.    12.671       4.427       5.029       1.590       1.929       3.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.40235826 eV

  energy  without entropy=    -1431.45579159  energy(sigma->0) =    -1431.42016937
 
 d Force = 0.3061184E+00[ 0.181E+00, 0.432E+00]  d Energy = 0.3062274E+00-0.109E-03
 d Force = 0.5034135E+01[ 0.301E+01, 0.706E+01]  d Ewald  = 0.5034940E+01-0.804E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1330


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.402358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.003671 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5357: real time    0.6406
    FEWALD:  cpu time    0.0089: real time    0.0092

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4630.78       4591.27

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5682: real time   15.9743


--------------------------------------- Iteration   3505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0734
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    3.7502: real time    3.7507
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8781: real time    3.9132

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3159886E+00  (-0.5011933E-02)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7673872 magnetization 

  free energy =  -0.143171831633E+04  energy without entropy=  -0.143178121812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0794
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6510: real time    3.6517
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7977: real time    3.8267

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8981014E-02  (-0.9666439E-02)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7628921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.2727  1.9566  1.8128  1.8128  1.7894  1.3160  1.2382  1.2382  0.9731  0.9731
  0.9325  0.9325  0.8880  0.5712  0.5712  0.6837  0.6837  0.4810  0.4810  0.5460
  0.5460  0.2751  0.2751  0.3908  0.3908  0.3016  0.4185  0.4185  0.4750  0.3896
  0.3896  0.4428  0.3762  0.3762  0.3722

  free energy =  -0.143172729735E+04  energy without entropy=  -0.143179010415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0910
    SETDIJ:  cpu time    0.0249: real time    0.0266
     EDDAV:  cpu time    3.4234: real time    3.4236
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5506: real time    3.6101

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3703703E-03  (-0.5623833E-03)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7639050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2658  1.9780  1.8219  1.8219  1.8163  1.3202  1.2673  1.2673  1.0706  1.0706
  0.8855  0.8855  0.8933  0.5716  0.5716  0.6951  0.4857  0.4857  0.6374  0.4598
  0.4598  0.5632  0.5632  0.3036  0.3036  0.3869  0.3869  0.2959  0.2959  0.4217
  0.4217  0.4506  0.3925  0.3925  0.3690  0.3994

  free energy =  -0.143172766772E+04  energy without entropy=  -0.143179059975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3505(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0797
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3382: real time    2.3385
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4011: real time    2.4449

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3852477E-04  (-0.6508742E-04)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7639050 magnetization 

  free energy =  -0.143172770624E+04  energy without entropy=  -0.143179066559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.02536-17178.72354-16987.04935  -198.59134  -421.04602  -407.21098
  Hartree  2427.64591  2589.65936  2722.63283  -222.00453  -326.32649  -288.00286
  E(xc)   -3993.10520 -3994.45369 -3991.85357     0.13762    -0.13727     0.48385
  Local    2601.00563  2302.73222  1967.17369   421.34080   741.76278   685.18384
  n-local -2680.31670 -2680.31670 -2680.31670     0.00000     0.00000     0.00000
  augment  1409.16335  1409.16335  1409.16335     0.00000     0.00000     0.00000
  Kinetic 10515.94036 10509.58387 10514.94127     1.59114     5.88559    13.91623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.32348   -17.98660   -20.93995     2.47368     0.13858     4.37009
  in kB      -7.33337   -12.77693   -14.87486     1.75720     0.09844     3.10433
  external pressure =      -11.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      7.09 kB
  Total+kin.    12.659       4.144       4.459       1.806       2.344       3.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.72770624 eV

  energy  without entropy=    -1431.79066559  energy(sigma->0) =    -1431.74869269
 
 d Force = 0.3252750E+00[ 0.199E+00, 0.451E+00]  d Energy = 0.3253480E+00-0.730E-04
 d Force = 0.5151197E+01[ 0.312E+01, 0.718E+01]  d Ewald  = 0.5151988E+01-0.791E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1384


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.727706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.329019 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5344: real time    0.6427
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4629.94       4588.31

    ORTHCH:  cpu time    0.2692: real time    0.2692
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6087: real time   15.9985


--------------------------------------- Iteration   3506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0721
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7727: real time    3.7730
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9030: real time    3.9348

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3320213E+00  (-0.4292888E-02)
 number of electron     896.0000341 magnetization 
 augmentation part      199.7578895 magnetization 

  free energy =  -0.143205968904E+04  energy without entropy=  -0.143213064171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0772
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6627: real time    3.6630
       DOS:  cpu time    0.0021: real time    0.0042
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8373

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7994399E-02  (-0.8746563E-02)
 number of electron     896.0000341 magnetization 
 augmentation part      199.7556554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2967  1.9409  1.9409  1.8744  1.8744  1.3630  1.3630  1.2616  1.1210  1.1210
  0.9234  0.9234  0.9605  0.7335  0.7335  0.5551  0.5551  0.6248  0.6248  0.5925
  0.4530  0.4530  0.3857  0.3857  0.2827  0.2827  0.4828  0.4828  0.4190  0.4190
  0.4317  0.4317  0.2951  0.3340  0.3340  0.4059  0.3590  0.3821

  free energy =  -0.143206768344E+04  energy without entropy=  -0.143213892135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0773
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3691: real time    3.3696
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5118: real time    3.5419

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3430451E-03  (-0.5223891E-03)
 number of electron     896.0000341 magnetization 
 augmentation part      199.7559708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2719  1.9441  1.9441  1.9230  1.9230  1.3763  1.3166  1.3166  1.1081  1.1081
  0.9212  0.9212  0.9526  0.7810  0.7810  0.6359  0.6359  0.5480  0.5480  0.6418
  0.4608  0.4608  0.5018  0.4500  0.4500  0.3772  0.3772  0.2817  0.2883  0.2883
  0.3589  0.3589  0.4322  0.4322  0.3966  0.3966  0.3573  0.4061  0.3809

  free energy =  -0.143206802648E+04  energy without entropy=  -0.143213909419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3506(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0857
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    2.3375: real time    2.3378
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.4016: real time    2.4528

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3683491E-04  (-0.6352000E-04)
 number of electron     896.0000341 magnetization 
 augmentation part      199.7559708 magnetization 

  free energy =  -0.143206806332E+04  energy without entropy=  -0.143213920667E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.26149-17185.49655-16999.24874  -190.33586  -416.40453  -407.00939
  Hartree  2435.06872  2587.87818  2711.87430  -217.10240  -325.96228  -289.78913
  E(xc)   -3993.15844 -3994.15601 -3991.85393     0.21801    -0.17244     0.35184
  Local    2579.50016  2310.69615  1989.57789   407.99860   737.65642   686.72827
  n-local -2679.80103 -2679.80103 -2679.80103     0.00000     0.00000     0.00000
  augment  1409.21072  1409.21072  1409.21072     0.00000     0.00000     0.00000
  Kinetic 10515.43894 10508.95707 10514.16425     1.70815     5.81962    13.79060
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.63391   -18.34296   -21.70802     2.48650     0.93678     4.07219
  in kB      -7.55388   -13.03007   -15.42047     1.76630     0.66545     2.89272
  external pressure =      -12.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      6.75 kB
  Total+kin.    12.558       3.871       3.827       1.972       2.767       3.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06806332 eV

  energy  without entropy=    -1432.13920667  energy(sigma->0) =    -1432.09177777
 
 d Force = 0.3405110E+00[ 0.213E+00, 0.468E+00]  d Energy = 0.3403571E+00 0.154E-03
 d Force = 0.5207514E+01[ 0.317E+01, 0.724E+01]  d Ewald  = 0.5208301E+01-0.787E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0276

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.068063  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.669376 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5415: real time    0.6285
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4631.91       4585.92

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5799: real time   15.9556


--------------------------------------- Iteration   3507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1052
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.7271: real time    3.7284
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8556: real time    3.9239

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3423426E+00  (-0.4398359E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.7513776 magnetization 

  free energy =  -0.143241036912E+04  energy without entropy=  -0.143248653437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0690: real time    0.0988
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6676: real time    3.6680
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8308: real time    3.8610

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8370153E-02  (-0.8960558E-02)
 number of electron     896.0000303 magnetization 
 augmentation part      199.7485555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1735  2.0857  1.8725  1.8725  1.4863  1.4458  1.4458  1.0063  1.0063  0.9137
  0.9137  0.8428  0.7626  0.7626  0.5444  0.5444  0.5001  0.5001  0.6155  0.5878
  0.5878  0.4866  0.4866  0.4262  0.4262  0.2617  0.2617  0.3240  0.3240  0.4058
  0.4058  0.2993  0.4132  0.3843  0.3645  0.3645

  free energy =  -0.143241873927E+04  energy without entropy=  -0.143249499977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0691
    SETDIJ:  cpu time    0.0301: real time    0.0303
     EDDAV:  cpu time    3.3863: real time    3.3866
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5217: real time    3.5549

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3582756E-03  (-0.4811061E-03)
 number of electron     896.0000303 magnetization 
 augmentation part      199.7472926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.1966  2.0140  2.0140  1.7539  1.4950  1.4362  1.4362  0.9716  0.9716  1.0056
  1.0056  0.7992  0.7992  0.8386  0.5424  0.5424  0.6369  0.6369  0.4796  0.4796
  0.5320  0.5320  0.5774  0.4163  0.4163  0.2565  0.2565  0.4921  0.3329  0.3329
  0.4000  0.4000  0.3043  0.4162  0.3877  0.3458  0.3633

  free energy =  -0.143241909755E+04  energy without entropy=  -0.143249541362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3507(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2362: real time    2.2365
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3004: real time    2.3347

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3126535E-04  (-0.5314733E-04)
 number of electron     896.0000303 magnetization 
 augmentation part      199.7472926 magnetization 

  free energy =  -0.143241912882E+04  energy without entropy=  -0.143249538821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.95487-17190.91746-17012.33914  -181.43807  -412.23298  -406.30594
  Hartree  2442.59961  2587.15479  2700.15824  -211.52514  -326.17649  -291.22209
  E(xc)   -3993.19940 -3993.86637 -3991.83801     0.31124    -0.21096     0.21164
  Local    2558.30466  2316.24250  2013.90435   393.38262   734.61128   687.50478
  n-local -2679.33790 -2679.33790 -2679.33790     0.00000     0.00000     0.00000
  augment  1409.26780  1409.26780  1409.26780     0.00000     0.00000     0.00000
  Kinetic 10514.90711 10508.43024 10513.29534     1.76676     5.79451    13.54722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.04446   -18.65787   -22.52080     2.49741     1.78536     3.73559
  in kB      -7.84552   -13.25377   -15.99784     1.77406     1.26825     2.65361
  external pressure =      -12.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      6.39 kB
  Total+kin.    12.382       3.635       3.154       2.127       3.204       3.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41912882 eV

  energy  without entropy=    -1432.49538821  energy(sigma->0) =    -1432.44454861
 
 d Force = 0.3510462E+00[ 0.222E+00, 0.480E+00]  d Energy = 0.3510655E+00-0.193E-04
 d Force = 0.5203889E+01[ 0.316E+01, 0.725E+01]  d Ewald  = 0.5204675E+01-0.785E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1167


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.419129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.020441 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5399: real time    0.6214
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4632.05       4584.66

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4804: real time   15.8227


--------------------------------------- Iteration   3508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7917: real time    3.7920
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9209: real time    3.9535

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3488361E+00  (-0.4576406E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7444997 magnetization 

  free energy =  -0.143276793364E+04  energy without entropy=  -0.143284512270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0744
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6348: real time    3.6351
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7666: real time    3.8049

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7800432E-02  (-0.8406551E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7406026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.2349  2.0978  2.0978  1.6780  1.4687  1.4687  1.4707  1.0825  1.0825  1.0379
  1.0379  0.7974  0.7974  0.8854  0.7252  0.7252  0.5330  0.5330  0.4652  0.4652
  0.6127  0.5903  0.5233  0.5233  0.4238  0.4238  0.2553  0.2553  0.2689  0.3288
  0.3288  0.4489  0.3971  0.3971  0.3527  0.3527  0.4062  0.3795  0.3795

  free energy =  -0.143277573407E+04  energy without entropy=  -0.143285315307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0753
    SETDIJ:  cpu time    0.0255: real time    0.0271
     EDDAV:  cpu time    3.3382: real time    3.3390
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4814: real time    3.5098

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3374364E-03  (-0.4334154E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7400138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.3347  1.9433  1.9433  1.7457  1.4382  1.0489  1.0489  1.0128  1.0128  0.9959
  0.8578  0.8578  0.7379  0.7379  0.5401  0.5401  0.6656  0.6656  0.4772  0.4772
  0.3674  0.3674  0.2480  0.2480  0.4842  0.3490  0.3490  0.4206  0.4206  0.3244
  0.3980  0.3980  0.3719  0.3723  0.3723

  free energy =  -0.143277607151E+04  energy without entropy=  -0.143285351272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3508(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0738
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1838: real time    2.1840
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2482: real time    2.2859

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2916301E-04  (-0.4690743E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7400138 magnetization 

  free energy =  -0.143277610067E+04  energy without entropy=  -0.143285353715E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.24574-17194.78923-17026.31764  -172.09996  -408.59999  -405.14076
  Hartree  2449.62543  2587.52615  2687.79388  -205.51562  -326.83235  -292.53867
  E(xc)   -3993.23104 -3993.59220 -3991.81216     0.41676    -0.25387     0.06767
  Local    2538.12881  2319.09721  2039.79639   377.91226   732.53719   687.81049
  n-local -2678.92100 -2678.92100 -2678.92100     0.00000     0.00000     0.00000
  augment  1409.31674  1409.31674  1409.31674     0.00000     0.00000     0.00000
  Kinetic 10514.36204 10507.98833 10512.37538     1.78103     5.79547    13.18602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.59625   -19.00548   -23.39990     2.49447     2.64644     3.38475
  in kB      -8.23749   -13.50070   -16.62231     1.77197     1.87992     2.40439
  external pressure =      -12.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      5.97 kB
  Total+kin.    12.099       3.387       2.427       2.259       3.628       3.004


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.77610067 eV

  energy  without entropy=    -1432.85353715  energy(sigma->0) =    -1432.80191283
 
 d Force = 0.3571319E+00[ 0.227E+00, 0.487E+00]  d Energy = 0.3569719E+00 0.160E-03
 d Force = 0.5140264E+01[ 0.308E+01, 0.720E+01]  d Ewald  = 0.5141067E+01-0.804E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1575


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.776101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.377413 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5583: real time    0.7381
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4630.78       4583.11

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4111: real time   15.8775


--------------------------------------- Iteration   3509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0721
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7205: real time    3.7207
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8832

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3504854E+00  (-0.4730297E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7353543 magnetization 

  free energy =  -0.143312655689E+04  energy without entropy=  -0.143320097511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0765
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6714: real time    3.6717
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0076: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.8031: real time    3.8463

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7485344E-02  (-0.8082599E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7310106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.3863  1.8895  1.8748  1.8748  1.2781  1.2781  1.1167  1.1167  0.9881  0.9881
  0.8731  0.8731  0.8693  0.8693  0.6704  0.6704  0.5556  0.5556  0.4469  0.4469
  0.2277  0.5339  0.2552  0.4255  0.4255  0.3233  0.3233  0.2930  0.3860  0.3860
  0.4572  0.4572  0.4767  0.3790  0.3790  0.3730  0.3559

  free energy =  -0.143313404223E+04  energy without entropy=  -0.143320868446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.1012
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3021: real time    3.3036
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4500: real time    3.4985

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3149419E-03  (-0.4371435E-03)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7317861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.4002  1.9983  1.8067  1.8067  1.3513  1.3513  1.1568  1.1568  1.0124  1.0124
  0.8900  0.8900  0.8643  0.8643  0.6731  0.6731  0.5475  0.5475  0.4784  0.4784
  0.1949  0.5409  0.5409  0.3426  0.3426  0.5161  0.3719  0.3719  0.4833  0.2590
  0.4366  0.3451  0.3451  0.3073  0.3540  0.3540  0.3673  0.3880

  free energy =  -0.143313435717E+04  energy without entropy=  -0.143320887611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3509(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0796
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1616: real time    2.1618
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2250: real time    2.2688

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2455338E-04  (-0.4337292E-04)
 number of electron     895.9999958 magnetization 
 augmentation part      199.7317861 magnetization 

  free energy =  -0.143313438173E+04  energy without entropy=  -0.143320893084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0777: real time    0.0777
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5605: real time    0.5608
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.26166-17196.92702-17041.18056  -162.51762  -405.56212  -403.54651
  Hartree  2456.73154  2588.97889  2674.39997  -198.96209  -328.13078  -293.64795
  E(xc)   -3993.24713 -3993.33626 -3991.77619     0.53436    -0.29673    -0.08404
  Local    2518.54333  2319.10840  2067.66806   361.65354   731.68712   687.54458
  n-local -2678.55223 -2678.55223 -2678.55223     0.00000     0.00000     0.00000
  augment  1409.37521  1409.37521  1409.37521     0.00000     0.00000     0.00000
  Kinetic 10513.79990 10507.62064 10511.41330     1.77509     5.80323    12.75309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.24252   -19.36385   -24.28390     2.48329     3.50072     3.01918
  in kB      -8.69657   -13.75527   -17.25027     1.76403     2.48676     2.14470
  external pressure =      -13.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      5.52 kB
  Total+kin.    11.736       3.147       1.691       2.370       4.026       2.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.13438173 eV

  energy  without entropy=    -1433.20893084  energy(sigma->0) =    -1433.15923143
 
 d Force = 0.3585680E+00[ 0.228E+00, 0.490E+00]  d Energy = 0.3582811E+00 0.287E-03
 d Force = 0.5015762E+01[ 0.295E+01, 0.708E+01]  d Ewald  = 0.5016596E+01-0.833E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.134382  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.735694 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5454: real time    0.6329
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4630.50       4579.88

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3275: real time   15.7178


--------------------------------------- Iteration   3510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0722
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7093: real time    3.7096
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8389: real time    3.8713

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3467080E+00  (-0.5021141E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7290678 magnetization 

  free energy =  -0.143348106515E+04  energy without entropy=  -0.143354915230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0909
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6655: real time    3.6658
       DOS:  cpu time    0.0022: real time    0.0044
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8520

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7906375E-02  (-0.8492181E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7245222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  2.2146  1.9498  1.9498  1.6958  1.2199  1.2199  1.1208  1.1208  1.0988  0.9285
  0.9285  0.8317  0.7971  0.7971  0.6500  0.6500  0.1712  0.4620  0.4620  0.4393
  0.4393  0.4725  0.4725  0.4014  0.4014  0.2844  0.3482  0.3482  0.3333  0.3333
  0.3876  0.3876  0.3941  0.4437  0.4437

  free energy =  -0.143348897153E+04  energy without entropy=  -0.143355728071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.1152
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3355: real time    3.3358
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4623: real time    3.5482

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3377955E-03  (-0.4470409E-03)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7247460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.2177  1.9835  1.9835  1.6420  1.3093  1.3093  1.0850  1.0850  1.0237  1.0237
  1.0572  0.8303  0.8303  0.6750  0.6750  0.7433  0.1726  0.4641  0.4641  0.5338
  0.5338  0.4219  0.4219  0.4005  0.4005  0.2761  0.4745  0.4615  0.3475  0.3475
  0.3859  0.3859  0.4032  0.4032  0.3395  0.3395

  free energy =  -0.143348930933E+04  energy without entropy=  -0.143355764515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3510(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0821
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2630: real time    2.2632
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3267: real time    2.3720

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3464000E-04  (-0.4858860E-04)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7247460 magnetization 

  free energy =  -0.143348934397E+04  energy without entropy=  -0.143355768639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0022
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.11555-17197.16153-17056.92396  -152.87478  -403.16074  -401.54905
  Hartree  2463.35091  2591.75880  2660.45180  -192.04828  -329.85298  -294.65511
  E(xc)   -3993.24562 -3993.09724 -3991.73126     0.66347    -0.33777    -0.24056
  Local    2500.25729  2315.91283  2096.99279   344.96871   731.87986   686.85933
  n-local -2678.24733 -2678.24733 -2678.24733     0.00000     0.00000     0.00000
  augment  1409.44452  1409.44452  1409.44452     0.00000     0.00000     0.00000
  Kinetic 10513.28303 10507.28665 10510.46240     1.73593     5.80631    12.28875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.90423   -19.73478   -25.18252     2.44504     4.33468     2.70336
  in kB      -9.16663   -14.01876   -17.88861     1.73686     3.07918     1.92036
  external pressure =      -13.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      5.07 kB
  Total+kin.    11.348       2.915       0.938       2.445       4.390       2.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48934397 eV

  energy  without entropy=    -1433.55768639  energy(sigma->0) =    -1433.51212477
 
 d Force = 0.3551724E+00[ 0.223E+00, 0.487E+00]  d Energy = 0.3549622E+00 0.210E-03
 d Force = 0.4830619E+01[ 0.275E+01, 0.691E+01]  d Ewald  = 0.4831508E+01-0.888E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1456


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.489344  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.090657 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5338: real time    0.6975
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4630.78       4579.17

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3832: real time   15.8970


--------------------------------------- Iteration   3511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0893
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7360: real time    3.7364
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.9149

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3394060E+00  (-0.4736775E-02)
 number of electron     895.9999734 magnetization 
 augmentation part      199.7224981 magnetization 

  free energy =  -0.143382871533E+04  energy without entropy=  -0.143388880174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0769
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7005: real time    3.7008
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8295: real time    3.8728

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7434381E-02  (-0.8033751E-02)
 number of electron     895.9999734 magnetization 
 augmentation part      199.7178921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.1858  2.0094  2.0094  1.5302  1.5302  1.4317  1.1712  1.1712  1.0682  1.0682
  1.0621  0.7873  0.7873  0.6345  0.6345  0.7422  0.7029  0.7029  0.2027  0.4192
  0.4192  0.4649  0.4649  0.4740  0.4740  0.2763  0.4827  0.4827  0.3163  0.3163
  0.3366  0.3366  0.4040  0.4040  0.3904  0.3904  0.3936  0.4138

  free energy =  -0.143383614972E+04  energy without entropy=  -0.143389634168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3390: real time    3.3397
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4690: real time    3.5042

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3422072E-03  (-0.4404360E-03)
 number of electron     895.9999734 magnetization 
 augmentation part      199.7186930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.2085  1.9886  1.9886  1.5419  1.5419  1.5344  1.1729  1.1729  1.0741  1.0741
  1.0730  0.8118  0.8118  0.6851  0.6851  0.7886  0.7213  0.7213  0.4947  0.4947
  0.5426  0.5426  0.4256  0.4256  0.2369  0.2641  0.2641  0.4060  0.4060  0.4729
  0.3049  0.3470  0.3470  0.3993  0.3993  0.3881  0.3881  0.3939  0.4417

  free energy =  -0.143383649192E+04  energy without entropy=  -0.143389679987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3511(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    2.1762: real time    2.1767
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2406: real time    2.2740

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1904473E-04  (-0.4866616E-04)
 number of electron     895.9999734 magnetization 
 augmentation part      199.7186930 magnetization 

  free energy =  -0.143383651097E+04  energy without entropy=  -0.143389676720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.90391-17195.34428-17073.53720  -143.33718  -401.42031  -399.16946
  Hartree  2469.55429  2595.97959  2645.99058  -184.89192  -332.16447  -295.41227
  E(xc)   -3993.22349 -3992.87420 -3991.67500     0.80328    -0.37594    -0.40266
  Local    2483.35723  2309.27171  2127.78776   328.11782   733.29645   685.58594
  n-local -2677.94621 -2677.94621 -2677.94621     0.00000     0.00000     0.00000
  augment  1409.53426  1409.53426  1409.53426     0.00000     0.00000     0.00000
  Kinetic 10512.77532 10506.91936 10509.51272     1.66848     5.79843    11.84248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.48398   -20.09125   -25.96457     2.36048     5.13415     2.44403
  in kB      -9.57845   -14.27198   -18.44415     1.67679     3.64709     1.73614
  external pressure =      -14.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.66 kB
  Total+kin.    10.998       2.713       0.265       2.468       4.714       2.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.83651097 eV

  energy  without entropy=    -1433.89676720  energy(sigma->0) =    -1433.85659638
 
 d Force = 0.3472245E+00[ 0.214E+00, 0.480E+00]  d Energy = 0.3471670E+00 0.575E-04
 d Force = 0.4583153E+01[ 0.249E+01, 0.668E+01]  d Ewald  = 0.4584104E+01-0.951E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1514


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.836511  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.437824 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5512: real time    0.6475
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36835.88 KBytes
  max/ min on nodes  :       4629.66       4581.56

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3836: real time   15.7710


--------------------------------------- Iteration   3512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0796
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6867: real time    3.6870
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8146: real time    3.8541

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3269045E+00  (-0.4836648E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7173308 magnetization 

  free energy =  -0.143416339645E+04  energy without entropy=  -0.143421468268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0723
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6311: real time    3.6314
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.7976

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8050635E-02  (-0.8740868E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7087077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.2677  1.7757  1.7757  1.5376  1.4914  1.4914  1.1903  1.1903  1.1175  1.1175
  0.9038  0.9038  0.7616  0.7616  0.7544  0.6182  0.5194  0.5194  0.4811  0.4811
  0.2227  0.4535  0.4535  0.2863  0.2863  0.4734  0.3664  0.3664  0.3684  0.3684
  0.4219  0.4219  0.3509  0.3670  0.3670  0.4001

  free energy =  -0.143417144709E+04  energy without entropy=  -0.143422315366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0690
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3794: real time    3.3797
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5100: real time    3.5447

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3602363E-03  (-0.5255664E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7103799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.2503  1.8387  1.8387  1.5342  1.5342  1.5468  1.4132  1.1684  1.1684  0.9588
  0.9588  0.8861  0.8861  0.7185  0.7185  0.5887  0.5887  0.6299  0.2228  0.4412
  0.4412  0.4678  0.4678  0.2970  0.2970  0.4947  0.3633  0.3633  0.3922  0.3922
  0.4432  0.3438  0.4259  0.3671  0.3671  0.3962  0.3962

  free energy =  -0.143417180733E+04  energy without entropy=  -0.143422348108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3512(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0781
    SETDIJ:  cpu time    0.0256: real time    0.0308
     EDDAV:  cpu time    2.2556: real time    2.2558
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3350: real time    2.3671

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2739471E-04  (-0.6474241E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.7103799 magnetization 

  free energy =  -0.143417183472E+04  energy without entropy=  -0.143422360935E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.70705-17191.34936-17091.00365  -134.04969  -400.34811  -396.42618
  Hartree  2475.13589  2601.17243  2630.89023  -177.63349  -334.92115  -295.92288
  E(xc)   -3993.19682 -3992.68624 -3991.62954     0.94932    -0.41124    -0.57329
  Local    2467.97775  2299.39729  2160.02148   311.41703   735.78433   683.71044
  n-local -2677.60925 -2677.60925 -2677.60925     0.00000     0.00000     0.00000
  augment  1409.58847  1409.58847  1409.58847     0.00000     0.00000     0.00000
  Kinetic 10512.27533 10506.46658 10508.58014     1.58235     5.77036    11.44620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.16717   -20.65156   -26.79360     2.26552     5.87419     2.23429
  in kB     -10.06376   -14.67001   -19.03305     1.60933     4.17278     1.58714
  external pressure =      -14.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      4.17 kB
  Total+kin.    10.553       2.388      -0.445       2.464       4.984       2.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.17183472 eV

  energy  without entropy=    -1434.22360935  energy(sigma->0) =    -1434.18909293
 
 d Force = 0.3352988E+00[ 0.202E+00, 0.469E+00]  d Energy = 0.3353238E+00-0.249E-04
 d Force = 0.4273367E+01[ 0.216E+01, 0.638E+01]  d Ewald  = 0.4274402E+01-0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.171835  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.773147 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5245: real time    0.6143
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36839.81 KBytes
  max/ min on nodes  :       4630.08       4579.88

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3827: real time   15.7098


--------------------------------------- Iteration   3513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0670
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7640: real time    3.7644
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8919: real time    3.9204

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3101337E+00  (-0.5485526E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7074706 magnetization 

  free energy =  -0.143448194103E+04  energy without entropy=  -0.143452564469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6455: real time    3.6458
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7832: real time    3.8046

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8939252E-02  (-0.9620898E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7028983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.3981  1.9440  1.7651  1.7651  1.5723  1.5723  1.6234  1.1045  1.1045  0.9849
  0.9849  0.9305  0.6920  0.6920  0.7493  0.7493  0.6894  0.4530  0.4530  0.6305
  0.6305  0.2071  0.4869  0.4869  0.2809  0.2809  0.4970  0.3758  0.3758  0.3864
  0.3864  0.3376  0.3376  0.4160  0.4160  0.4282  0.4282  0.3888  0.3888

  free energy =  -0.143449088028E+04  energy without entropy=  -0.143453477232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0262
     EDDAV:  cpu time    3.3452: real time    3.3456
       DOS:  cpu time    0.0019: real time    0.5977
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4754: real time    4.1067

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4053062E-03  (-0.5514169E-03)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7043755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2691  1.9731  1.7550  1.7550  1.5675  1.4907  1.4907  1.0160  1.0160  0.9151
  0.9151  0.8849  0.8849  0.7331  0.7331  0.4772  0.4772  0.5064  0.5064  0.2000
  0.4933  0.4933  0.3699  0.3699  0.4214  0.4214  0.3095  0.3095  0.4011  0.4011
  0.3637  0.3637  0.4333  0.4333  0.3857

  free energy =  -0.143449128559E+04  energy without entropy=  -0.143453501003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3513(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.7160
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2641: real time    2.2644
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3240: real time    3.0080

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1820158E-04  (-0.6950664E-04)
 number of electron     896.0000016 magnetization 
 augmentation part      199.7043755 magnetization 

  free energy =  -0.143449130379E+04  energy without entropy=  -0.143453506115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.58679-17185.07778-17109.29766  -125.13437  -399.93323  -393.33790
  Hartree  2480.19772  2608.02510  2615.32077  -170.27195  -338.24500  -296.23946
  E(xc)   -3993.15552 -3992.52104 -3991.58294     1.10221    -0.43850    -0.74506
  Local    2454.18292  2285.63014  2193.57604   294.96335   739.44212   681.35636
  n-local -2677.25349 -2677.25349 -2677.25349     0.00000     0.00000     0.00000
  augment  1409.64135  1409.64135  1409.64135     0.00000     0.00000     0.00000
  Kinetic 10511.82278 10505.91953 10507.70078     1.47193     5.70888    11.10249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.78251   -21.26767   -27.52663     2.13117     6.53426     2.13642
  in kB     -10.50088   -15.10766   -19.55377     1.51390     4.64167     1.51763
  external pressure =      -15.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.70 kB
  Total+kin.    10.133       2.044      -1.087       2.410       5.188       2.547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.49130379 eV

  energy  without entropy=    -1434.53506115  energy(sigma->0) =    -1434.50588958
 
 d Force = 0.3193804E+00[ 0.185E+00, 0.454E+00]  d Energy = 0.3194691E+00-0.886E-04
 d Force = 0.3901404E+01[ 0.178E+01, 0.603E+01]  d Ewald  = 0.3902518E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.491304  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.092616 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5507: real time    0.6296
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36841.22 KBytes
  max/ min on nodes  :       4629.09       4575.94

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4671: real time   16.9889


--------------------------------------- Iteration   3514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0734
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7368: real time    3.7371
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8684: real time    3.9008

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2887573E+00  (-0.6849677E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.7014294 magnetization 

  free energy =  -0.143478004289E+04  energy without entropy=  -0.143481683086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0696
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.6276: real time    3.6279
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7652: real time    3.7909

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1023049E-01  (-0.1094687E-01)
 number of electron     896.0000132 magnetization 
 augmentation part      199.6963134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2892  1.9996  1.8745  1.8745  1.6366  1.4894  1.4894  1.0448  1.0448  0.9124
  0.9124  0.9131  0.7223  0.7223  0.8006  0.8006  0.7283  0.4381  0.4381  0.2103
  0.5183  0.5183  0.3621  0.3621  0.4496  0.4496  0.3087  0.3087  0.3696  0.3696
  0.3880  0.3880  0.4727  0.3827  0.3827  0.4335  0.4232

  free energy =  -0.143479027337E+04  energy without entropy=  -0.143482730245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0736
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3838: real time    3.3841
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5144: real time    3.5519

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4607472E-03  (-0.6345835E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.6972833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2892  2.0145  1.8326  1.7920  1.7920  1.4636  1.4636  1.1177  1.1177  0.9305
  0.9305  0.9256  0.9256  0.7189  0.7189  0.7411  0.7411  0.6224  0.4385  0.4385
  0.5156  0.5156  0.2134  0.2347  0.3823  0.3823  0.3969  0.3969  0.3205  0.3205
  0.3873  0.3873  0.4386  0.4145  0.4145  0.3821  0.4035  0.4035

  free energy =  -0.143479073412E+04  energy without entropy=  -0.143482777705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3514(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0673
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4124: real time    2.4126
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4848: real time    2.5072

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4393639E-04  (-0.7896226E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.6972833 magnetization 

  free energy =  -0.143479077806E+04  energy without entropy=  -0.143482796515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.58333-17176.45852-17128.38552  -116.68748  -400.14937  -389.92486
  Hartree  2484.80242  2616.45486  2599.30411  -162.91941  -341.96118  -296.31832
  E(xc)   -3993.09781 -3992.38520 -3991.53469     1.26341    -0.45956    -0.92246
  Local    2441.98203  2267.94726  2228.42687   278.99723   744.03983   678.43455
  n-local -2676.91555 -2676.91555 -2676.91555     0.00000     0.00000     0.00000
  augment  1409.69237  1409.69237  1409.69237     0.00000     0.00000     0.00000
  Kinetic 10511.39489 10505.28890 10506.90361     1.33078     5.63275    10.82585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.35644   -22.00736   -28.14026     1.98452     7.10246     2.09476
  in kB     -10.90858   -15.63311   -19.98967     1.40972     5.04529     1.48803
  external pressure =      -15.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.24 kB
  Total+kin.     9.717       1.635      -1.643       2.326       5.324       2.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.79077806 eV

  energy  without entropy=    -1434.82796515  energy(sigma->0) =    -1434.80317375
 
 d Force = 0.2996850E+00[ 0.165E+00, 0.434E+00]  d Energy = 0.2994743E+00 0.211E-03
 d Force = 0.3463203E+01[ 0.132E+01, 0.561E+01]  d Ewald  = 0.3464457E+01-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.790778  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.392091 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5472: real time    0.6401
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4629.52       4578.61

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6145: real time   15.9218


--------------------------------------- Iteration   3515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0754
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7765: real time    3.7771
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9068: real time    3.9435

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2657581E+00  (-0.5918400E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6977413 magnetization 

  free energy =  -0.143505649219E+04  energy without entropy=  -0.143508864242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0832
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6387: real time    3.6390
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.8164

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9411569E-02  (-0.1014218E-01)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6905988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.2599  1.8616  1.8187  1.8187  1.4933  1.4933  1.1788  1.1788  1.1831  1.0076
  1.0076  0.7725  0.7725  0.5893  0.5893  0.6874  0.5110  0.5110  0.4392  0.4392
  0.5447  0.2130  0.3617  0.3617  0.3770  0.3770  0.2772  0.4160  0.4160  0.4306
  0.4306  0.3025  0.3748  0.3748  0.3289

  free energy =  -0.143506590375E+04  energy without entropy=  -0.143509805807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0814
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4340: real time    3.4343
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5787: real time    3.6093

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4490192E-03  (-0.5800771E-03)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6916907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.2017  1.9188  1.8584  1.8584  1.5414  1.5414  1.2124  1.2124  1.1638  1.0132
  1.0132  0.7292  0.7292  0.6864  0.6864  0.6798  0.5631  0.5631  0.4461  0.4461
  0.2106  0.5466  0.3672  0.3672  0.4295  0.4295  0.2861  0.2861  0.4560  0.3142
  0.3863  0.3863  0.4002  0.4002  0.3459  0.3782

  free energy =  -0.143506635277E+04  energy without entropy=  -0.143509870989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3515(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0569: real time    0.0834
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3147: real time    2.3149
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3989: real time    2.4259

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1785163E-04  (-0.7115248E-04)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6916907 magnetization 

  free energy =  -0.143506637063E+04  energy without entropy=  -0.143509861521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.71291-17165.45107-17148.22142  -108.77954  -400.95265  -386.21158
  Hartree  2488.65405  2626.11460  2582.87081  -155.69012  -346.07390  -296.15283
  E(xc)   -3993.02660 -3992.28075 -3991.48969     1.42754    -0.46963    -1.09764
  Local    2431.66817  2246.66863  2264.47132   263.67102   749.55827   675.01499
  n-local -2676.56605 -2676.56605 -2676.56605     0.00000     0.00000     0.00000
  augment  1409.74193  1409.74193  1409.74193     0.00000     0.00000     0.00000
  Kinetic 10510.98255 10504.60298 10506.21857     1.18421     5.52637    10.58080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.89034   -22.80122   -28.60600     1.81310     7.58845     2.13373
  in kB     -11.28783   -16.19703   -20.32051     1.28795     5.39052     1.51571
  external pressure =      -15.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.81 kB
  Total+kin.     9.303       1.207      -2.092       2.203       5.404       2.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06637063 eV

  energy  without entropy=    -1435.09861521  energy(sigma->0) =    -1435.07711882
 
 d Force = 0.2762520E+00[ 0.141E+00, 0.412E+00]  d Energy = 0.2755926E+00 0.659E-03
 d Force = 0.2956611E+01[ 0.793E+00, 0.512E+01]  d Ewald  = 0.2957959E+01-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1408


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0179

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.066371  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.667683 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5448: real time    0.6439
    FEWALD:  cpu time    0.0087: real time    0.0144

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4628.25       4576.50

    ORTHCH:  cpu time    0.2713: real time    0.2713
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.6330: real time   16.0408


--------------------------------------- Iteration   3516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0726
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6766: real time    3.6769
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8084: real time    3.8395

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2396541E+00  (-0.4591792E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6911361 magnetization 

  free energy =  -0.143530600689E+04  energy without entropy=  -0.143533488304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6289: real time    3.6293
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7614: real time    3.7974

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8356922E-02  (-0.9075288E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6881803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.2663  1.9068  1.9068  1.7056  1.7056  1.6401  1.1668  1.1668  1.1487  1.1487
  1.0907  0.7956  0.7956  0.7491  0.7491  0.7734  0.5785  0.5785  0.4749  0.4749
  0.4313  0.4313  0.5659  0.2086  0.3787  0.3787  0.2963  0.2963  0.4056  0.4056
  0.4584  0.4491  0.3482  0.3482  0.3144  0.3487  0.3759  0.3848

  free energy =  -0.143531436381E+04  energy without entropy=  -0.143534359529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0685
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3305: real time    3.3308
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4637: real time    3.4965

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3689990E-03  (-0.4883882E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6879305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.2855  1.9694  1.8670  1.8670  1.6433  1.6433  1.2365  1.2365  1.1484  1.1484
  1.1207  0.8119  0.8119  0.7786  0.7786  0.5808  0.5808  0.6680  0.6680  0.5051
  0.5051  0.4377  0.4377  0.1950  0.4885  0.4286  0.4286  0.3852  0.3852  0.2524
  0.3933  0.3933  0.4211  0.3206  0.3206  0.3043  0.3704  0.3704  0.3580

  free energy =  -0.143531473281E+04  energy without entropy=  -0.143534411725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3516(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0676
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2016: real time    2.2018
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2744: real time    2.2968

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1898808E-04  (-0.5535302E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.6879305 magnetization 

  free energy =  -0.143531475180E+04  energy without entropy=  -0.143534417550E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5784: real time    0.5786
    STRESS:  cpu time    0.2347: real time    0.2347
    FORCOR:  cpu time    0.0790: real time    0.0792
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.96959-17152.05238-17168.75008  -101.45769  -402.28480  -382.22798
  Hartree  2491.90377  2636.98405  2566.41162  -148.37619  -350.34757  -295.75930
  E(xc)   -3992.94225 -3992.20533 -3991.44498     1.59084    -0.46749    -1.26237
  Local    2423.13436  2221.89257  2301.27980   248.78671   755.68048   671.14032
  n-local -2676.25854 -2676.25854 -2676.25854     0.00000     0.00000     0.00000
  augment  1409.80451  1409.80451  1409.80451     0.00000     0.00000     0.00000
  Kinetic 10510.59459 10503.89760 10505.64403     1.05547     5.39513    10.33771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.36464   -23.56900   -28.94511     1.59914     7.97575     2.22838
  in kB     -11.62475   -16.74243   -20.56140     1.13596     5.66564     1.58295
  external pressure =      -16.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.43 kB
  Total+kin.     8.907       0.818      -2.448       2.028       5.420       2.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.31475180 eV

  energy  without entropy=    -1435.34417550  energy(sigma->0) =    -1435.32455970
 
 d Force = 0.2491255E+00[ 0.113E+00, 0.385E+00]  d Energy = 0.2483812E+00 0.744E-03
 d Force = 0.2385494E+01[ 0.202E+00, 0.457E+01]  d Ewald  = 0.2386943E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1160


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.314752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.916064 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5383: real time    0.6451
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4630.92       4577.77

    ORTHCH:  cpu time    0.2558: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3339: real time   15.6545


--------------------------------------- Iteration   3517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1152
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6788: real time    3.6791
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8080: real time    3.8865

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2103564E+00  (-0.4251405E-02)
 number of electron     895.9999788 magnetization 
 augmentation part      199.6877170 magnetization 

  free energy =  -0.143552508924E+04  energy without entropy=  -0.143555409583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.0889
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6328: real time    3.6332
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    3.8186

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7829321E-02  (-0.8504596E-02)
 number of electron     895.9999788 magnetization 
 augmentation part      199.6858650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.3035  2.2157  1.8347  1.8347  1.6158  1.6158  1.1418  1.1418  0.8814  0.8814
  0.9819  0.9819  0.8435  0.8435  0.5996  0.5996  0.5886  0.5886  0.1969  0.3647
  0.3647  0.4501  0.4501  0.5060  0.5060  0.4964  0.4262  0.4262  0.3817  0.3817
  0.3304  0.3304  0.3174  0.3763  0.3763  0.3494

  free energy =  -0.143553291856E+04  energy without entropy=  -0.143556149399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.0839
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.2999: real time    3.3003
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4539: real time    3.4808

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2947308E-03  (-0.4994038E-03)
 number of electron     895.9999788 magnetization 
 augmentation part      199.6849166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2734  2.2734  1.9035  1.9035  1.6084  1.6084  1.1542  1.1542  1.0518  0.8832
  0.8832  0.8327  0.8327  0.8651  0.6573  0.6573  0.5951  0.5951  0.2108  0.4423
  0.4423  0.3554  0.3554  0.5136  0.5136  0.4948  0.4260  0.4260  0.3063  0.3063
  0.3263  0.3810  0.3810  0.3601  0.3601  0.4118  0.3807

  free energy =  -0.143553321329E+04  energy without entropy=  -0.143556193369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3517(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0814
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2162: real time    2.2165
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3005: real time    2.3281

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2206903E-04  (-0.5399259E-04)
 number of electron     895.9999788 magnetization 
 augmentation part      199.6849166 magnetization 

  free energy =  -0.143553323536E+04  energy without entropy=  -0.143556177777E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5548: real time    0.5549
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.32537-17136.29676-17189.90345   -94.74528  -404.07326  -378.01028
  Hartree  2494.84011  2649.12027  2549.78899  -141.28509  -354.67987  -295.06407
  E(xc)   -3992.83742 -3992.15707 -3991.39479     1.75006    -0.45338    -1.41622
  Local    2416.11889  2193.63076  2338.98121   234.70343   762.21895   666.78435
  n-local -2675.97982 -2675.97982 -2675.97982     0.00000     0.00000     0.00000
  augment  1409.89458  1409.89458  1409.89458     0.00000     0.00000     0.00000
  Kinetic 10510.22931 10503.23684 10505.22811     0.98275     5.25583    10.07608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.69121   -24.18266   -29.01665     1.40588     8.26828     2.36986
  in kB     -11.85673   -17.17835   -20.61221     0.99868     5.87344     1.68345
  external pressure =      -16.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      2.18 kB
  Total+kin.     8.591       0.556      -2.610       1.846       5.379       2.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.53323536 eV

  energy  without entropy=    -1435.56177777  energy(sigma->0) =    -1435.54274950
 
 d Force = 0.2189247E+00[ 0.826E-01, 0.355E+00]  d Energy = 0.2184836E+00 0.441E-03
 d Force = 0.1752353E+01[-0.451E+00, 0.396E+01]  d Ewald  = 0.1753893E+01-0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1117


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.533235  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.134548 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5317: real time    0.6143
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4631.34       4576.92

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2918: real time   15.6291


--------------------------------------- Iteration   3518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6204: real time    3.6208
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7500: real time    3.7804

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1769802E+00  (-0.5782052E-02)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6888506 magnetization 

  free energy =  -0.143571019350E+04  energy without entropy=  -0.143573883602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0697
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6113: real time    3.6117
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7506: real time    3.7803

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9541609E-02  (-0.1028309E-01)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6832629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.2714  2.1796  1.8770  1.8770  1.4865  1.4865  1.1324  1.1324  1.1566  0.9931
  0.9931  0.9882  0.8183  0.8183  0.7739  0.7739  0.6019  0.6019  0.5349  0.5349
  0.1797  0.5553  0.4111  0.4111  0.3357  0.3357  0.4696  0.4696  0.2641  0.4826
  0.4312  0.4312  0.3770  0.3770  0.3331  0.3331  0.3281  0.3942  0.3739

  free energy =  -0.143571973511E+04  energy without entropy=  -0.143574863666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3372: real time    3.3376
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4678: real time    3.4980

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4237573E-03  (-0.5453407E-03)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6837749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.2691  2.2191  1.8960  1.8960  1.2594  1.2594  1.0354  1.0354  1.0486  0.7855
  0.7855  0.8628  0.8628  0.8009  0.6270  0.6270  0.1835  0.5001  0.5001  0.5545
  0.5545  0.4049  0.4049  0.3630  0.3630  0.2667  0.4059  0.4059  0.3493  0.3493
  0.4339  0.4339  0.3710  0.3710  0.3739

  free energy =  -0.143572015887E+04  energy without entropy=  -0.143574928178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3518(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0778
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3666: real time    2.3670
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4473: real time    2.4713

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4383451E-04  (-0.6899312E-04)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6837749 magnetization 

  free energy =  -0.143572020270E+04  energy without entropy=  -0.143574944653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.72824-17118.25873-17211.60192   -88.64512  -406.23400  -373.60033
  Hartree  2496.86133  2662.49368  2533.27335  -134.32310  -359.27529  -294.17121
  E(xc)   -3992.72323 -3992.14507 -3991.35351     1.90386    -0.42760    -1.55388
  Local    2411.18479  2161.92934  2377.21513   221.30354   769.26493   662.09747
  n-local -2675.77629 -2675.77629 -2675.77629     0.00000     0.00000     0.00000
  augment  1409.98631  1409.98631  1409.98631     0.00000     0.00000     0.00000
  Kinetic 10509.83091 10502.62829 10504.97417     0.97139     5.09780     9.75428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.99590   -24.77394   -28.91424     1.21057     8.42584     2.52632
  in kB     -12.07318   -17.59837   -20.53947     0.85994     5.98537     1.79459
  external pressure =      -16.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.98 kB
  Total+kin.     8.269       0.326      -2.644       1.644       5.258       2.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.72020270 eV

  energy  without entropy=    -1435.74944653  energy(sigma->0) =    -1435.72995064
 
 d Force = 0.1869580E+00[ 0.509E-01, 0.323E+00]  d Energy = 0.1869673E+00-0.935E-05
 d Force = 0.1061740E+01[-0.116E+01, 0.328E+01]  d Ewald  = 0.1063362E+01-0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1211


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.720203  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.321515 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5178: real time    0.6256
    FEWALD:  cpu time    0.0077: real time    0.0121

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4629.66       4577.48

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3503: real time   15.6658


--------------------------------------- Iteration   3519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0636
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6685: real time    3.6689
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7966: real time    3.8244

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1461094E+00  (-0.4110782E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6878542 magnetization 

  free energy =  -0.143586626830E+04  energy without entropy=  -0.143589688353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0898
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6369: real time    3.6373
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.8210

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7114648E-02  (-0.7822610E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6801181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2437  2.2437  1.8727  1.8727  1.3007  1.3007  1.0240  1.0240  1.0981  1.0584
  1.0584  0.9032  0.8340  0.8340  0.5815  0.5815  0.6827  0.6827  0.1838  0.4047
  0.4047  0.5352  0.5352  0.4558  0.4558  0.4877  0.4877  0.3499  0.3499  0.2860
  0.4422  0.3587  0.3587  0.4189  0.3475  0.3808  0.3808

  free energy =  -0.143587338295E+04  energy without entropy=  -0.143590398285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4329: real time    3.4333
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5750: real time    3.5978

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3081644E-03  (-0.4870858E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6816865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.2487  2.2487  1.8655  1.8655  1.3919  1.1278  1.1278  1.1345  1.1345  1.0980
  1.0980  0.9120  0.8556  0.8556  0.6767  0.6767  0.6574  0.6574  0.5583  0.5583
  0.1794  0.4292  0.4292  0.2585  0.5132  0.5132  0.3402  0.3402  0.3944  0.3944
  0.4463  0.4463  0.4482  0.3589  0.3589  0.3468  0.3831  0.3831

  free energy =  -0.143587369112E+04  energy without entropy=  -0.143590411962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3519(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0725
    SETDIJ:  cpu time    0.0241: real time    0.0270
     EDDAV:  cpu time    2.2691: real time    2.2695
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3456: real time    2.3707

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.9769261E-05  (-0.6407946E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6816865 magnetization 

  free energy =  -0.143587368135E+04  energy without entropy=  -0.143590429330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5546: real time    0.5548
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.10636-17098.04995-17233.75440   -83.14121  -408.67596  -369.04619
  Hartree  2498.40211  2677.36104  2516.60063  -127.43489  -363.93078  -292.96313
  E(xc)   -3992.61601 -3992.18491 -3991.34007     2.04700    -0.38972    -1.67403
  Local    2407.72141  2126.56536  2416.06366   208.54557   776.53609   656.94234
  n-local -2675.58718 -2675.58718 -2675.58718     0.00000     0.00000     0.00000
  augment  1410.01873  1410.01873  1410.01873     0.00000     0.00000     0.00000
  Kinetic 10509.34990 10502.10669 10504.85790     1.05159     4.94017     9.37485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.44889   -25.40170   -28.77220     1.06806     8.47981     2.63385
  in kB     -12.39496   -18.04430   -20.43857     0.75871     6.02370     1.87097
  external pressure =      -16.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.75 kB
  Total+kin.     7.822       0.085      -2.647       1.462       5.082       2.433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.87368135 eV

  energy  without entropy=    -1435.90429330  energy(sigma->0) =    -1435.88388533
 
 d Force = 0.1538201E+00[ 0.176E-01, 0.290E+00]  d Energy = 0.1534786E+00 0.341E-03
 d Force = 0.3203294E+00[-0.192E+01, 0.256E+01]  d Ewald  = 0.3219785E+00-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.873681  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.474994 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5214: real time    0.6421
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4626.14       4575.66

    ORTHCH:  cpu time    0.2529: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4193: real time   15.7320


--------------------------------------- Iteration   3520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0785
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6362: real time    3.6366
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.8070

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1108248E+00  (-0.4359210E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6821123 magnetization 

  free energy =  -0.143598451587E+04  energy without entropy=  -0.143601625266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0644
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6481: real time    3.6485
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8084

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7630718E-02  (-0.8330004E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6786053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2597  2.1271  1.8174  1.6936  1.6936  1.4132  1.4132  0.9801  0.9801  0.8677
  0.8677  0.7996  0.7996  0.8694  0.7851  0.5361  0.5361  0.4553  0.4553  0.4580
  0.4580  0.5166  0.5166  0.2417  0.3408  0.3408  0.2940  0.2940  0.4482  0.4482
  0.4167  0.4167  0.3821  0.3821  0.3445

  free energy =  -0.143599214659E+04  energy without entropy=  -0.143602415642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0665
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3531: real time    3.3545
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4948: real time    3.5172

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3259329E-03  (-0.4811095E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6813586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.2947  2.1593  1.8450  1.6531  1.6531  1.3632  1.3632  1.2345  0.9592  0.9592
  0.7800  0.7800  0.8594  0.8594  0.7233  0.7233  0.5391  0.5391  0.5563  0.5563
  0.4511  0.4511  0.3428  0.3428  0.2435  0.4330  0.4330  0.4799  0.2821  0.4390
  0.4025  0.4025  0.3723  0.3723  0.3149  0.3421

  free energy =  -0.143599247252E+04  energy without entropy=  -0.143602441108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3520(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0630
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2867: real time    2.2870
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3591: real time    2.3781

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1455907E-04  (-0.6550141E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6813586 magnetization 

  free energy =  -0.143599248708E+04  energy without entropy=  -0.143602449577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5527: real time    0.5530
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.37046-17075.82063-17256.25834   -78.20288  -411.30297  -364.40125
  Hartree  2499.79812  2692.94349  2499.78938  -120.61167  -368.48968  -291.51684
  E(xc)   -3992.50572 -3992.26214 -3991.34264     2.17378    -0.34305    -1.77078
  Local    2405.31936  2088.47973  2455.34424   196.31230   783.76393   651.50896
  n-local -2675.49366 -2675.49366 -2675.49366     0.00000     0.00000     0.00000
  augment  1410.02420  1410.02420  1410.02420     0.00000     0.00000     0.00000
  Kinetic 10508.87039 10501.72376 10504.89563     1.23935     4.80655     8.92571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.98923   -26.03671   -28.67265     0.91087     8.43479     2.74581
  in kB     -12.77880   -18.49539   -20.36785     0.64704     5.99172     1.95051
  external pressure =      -17.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.49 kB
  Total+kin.     7.299      -0.149      -2.678       1.253       4.857       2.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.99248708 eV

  energy  without entropy=    -1436.02449577  energy(sigma->0) =    -1436.00315665
 
 d Force = 0.1191249E+00[-0.176E-01, 0.256E+00]  d Energy = 0.1188057E+00 0.319E-03
 d Force =-0.4631060E+00[-0.272E+01, 0.180E+01]  d Ewald  =-0.4614598E+00-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.992487  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.593800 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5378: real time    0.6189
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4623.61       4573.97

    ORTHCH:  cpu time    0.2597: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3537: real time   15.6281


--------------------------------------- Iteration   3521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7071: real time    3.7075
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8371: real time    3.8663

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7667856E-01  (-0.3922086E-02)
 number of electron     895.9999787 magnetization 
 augmentation part      199.6832358 magnetization 

  free energy =  -0.143606915109E+04  energy without entropy=  -0.143610130601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6596: real time    3.6599
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8263

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7077292E-02  (-0.7866714E-02)
 number of electron     895.9999786 magnetization 
 augmentation part      199.6792766 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.2963  2.1546  1.7716  1.7716  1.7835  1.7835  1.2566  1.2566  1.0302  1.0302
  0.9921  0.8304  0.8304  0.8029  0.8029  0.6637  0.5382  0.5382  0.5595  0.5595
  0.4336  0.4336  0.4131  0.4131  0.2425  0.5048  0.2940  0.2940  0.3837  0.3837
  0.3953  0.3953  0.3444  0.4529  0.3871  0.3871  0.4294  0.4055

  free energy =  -0.143607622838E+04  energy without entropy=  -0.143610860779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3807: real time    3.3810
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5195: real time    3.5448

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2631587E-03  (-0.4530782E-03)
 number of electron     895.9999787 magnetization 
 augmentation part      199.6810290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.2844  2.1234  1.8523  1.8523  1.7870  1.7481  1.2718  1.2718  1.0504  1.0504
  0.9329  0.9329  0.8321  0.7710  0.7710  0.6442  0.6442  0.5220  0.5220  0.6917
  0.4541  0.4541  0.2425  0.4977  0.4977  0.3720  0.3720  0.4959  0.2895  0.2984
  0.3866  0.3866  0.3375  0.4042  0.4042  0.4291  0.3959  0.3959  0.4025

  free energy =  -0.143607649154E+04  energy without entropy=  -0.143610882123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3521(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1868: real time    2.1870
       DOS:  cpu time    0.0019: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    2.2601: real time    2.2876

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1893254E-04  (-0.5354411E-04)
 number of electron     895.9999787 magnetization 
 augmentation part      199.6810290 magnetization 

  free energy =  -0.143607651047E+04  energy without entropy=  -0.143610881763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5505: real time    0.5507
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.41592-17051.76214-17278.99683   -73.78721  -414.01649  -359.72037
  Hartree  2500.42617  2709.39971  2483.78035  -113.96733  -373.16491  -289.67846
  E(xc)   -3992.39153 -3992.36857 -3991.36352     2.28420    -0.28860    -1.83878
  Local    2404.64997  2047.83292  2494.16135   184.72342   791.07482   645.68779
  n-local -2675.48004 -2675.48004 -2675.48004     0.00000     0.00000     0.00000
  augment  1410.02050  1410.02050  1410.02050     0.00000     0.00000     0.00000
  Kinetic 10508.38045 10501.46762 10505.11748     1.51565     4.70510     8.39378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.44188   -26.52148   -28.39219     0.76872     8.30992     2.84396
  in kB     -13.10034   -18.83975   -20.16863     0.54607     5.90302     2.02023
  external pressure =      -17.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.33 kB
  Total+kin.     6.826      -0.268      -2.578       1.042       4.596       2.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07651047 eV

  energy  without entropy=    -1436.10881763  energy(sigma->0) =    -1436.08727952
 
 d Force = 0.8406992E-01[-0.521E-01, 0.220E+00]  d Energy = 0.8402339E-01 0.465E-04
 d Force =-0.1275674E+01[-0.355E+01, 0.998E+00]  d Ewald  =-0.1274109E+01-0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.076510  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.677823 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5396: real time    0.6185
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4625.16       4571.30

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3644: real time   15.6896


--------------------------------------- Iteration   3522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0833
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6620: real time    3.6623
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8354

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4213629E-01  (-0.3986779E-02)
 number of electron     895.9999827 magnetization 
 augmentation part      199.6844326 magnetization 

  free energy =  -0.143611862782E+04  energy without entropy=  -0.143614868394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0722
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.6874: real time    3.6878
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8180: real time    3.8542

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7731671E-02  (-0.8420711E-02)
 number of electron     895.9999827 magnetization 
 augmentation part      199.6791970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.2385  2.2518  1.9536  1.9536  1.6496  1.2545  1.2545  1.1476  1.1476  0.9202
  0.9202  0.8891  0.8891  0.7157  0.7157  0.6432  0.6432  0.4548  0.4548  0.4018
  0.4018  0.5152  0.5152  0.2703  0.2703  0.4616  0.4616  0.3160  0.3160  0.4319
  0.3748  0.3748  0.3708  0.3708  0.3775  0.3661

  free energy =  -0.143612635949E+04  energy without entropy=  -0.143615665695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0703
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3542: real time    3.3545
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4853: real time    3.5200

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2958025E-03  (-0.4546863E-03)
 number of electron     895.9999827 magnetization 
 augmentation part      199.6809318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.2792  2.2406  1.9793  1.9793  1.6447  1.2743  1.2743  1.1466  1.1466  0.9192
  0.9192  0.9087  0.9087  0.7626  0.7626  0.6173  0.6173  0.4768  0.4768  0.5121
  0.5121  0.3926  0.3926  0.2753  0.2753  0.5183  0.2796  0.3385  0.3385  0.4748
  0.4167  0.4167  0.4362  0.3778  0.3778  0.3500  0.3637

  free energy =  -0.143612665530E+04  energy without entropy=  -0.143615700832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3522(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0701
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2428: real time    2.2431
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3071: real time    2.3414

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1395803E-04  (-0.4681375E-04)
 number of electron     895.9999827 magnetization 
 augmentation part      199.6809318 magnetization 

  free energy =  -0.143612666926E+04  energy without entropy=  -0.143615700975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.13021-17026.10234-17301.83981   -69.84085  -416.71816  -355.06069
  Hartree  2500.64230  2727.02344  2468.15364  -107.32660  -377.53373  -287.64471
  E(xc)   -3992.28258 -3992.51658 -3991.41260     2.38097    -0.22395    -1.88028
  Local    2405.23778  2004.49934  2532.76775   173.58003   797.94586   639.68166
  n-local -2675.53823 -2675.53823 -2675.53823     0.00000     0.00000     0.00000
  augment  1409.97201  1409.97201  1409.97201     0.00000     0.00000     0.00000
  Kinetic 10507.84315 10501.35551 10505.46523     1.84170     4.64105     7.78963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.88726   -26.93833   -28.06348     0.63524     8.11107     2.88560
  in kB     -13.41672   -19.13586   -19.93513     0.45125     5.76177     2.04981
  external pressure =      -17.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.19 kB
  Total+kin.     6.353      -0.332      -2.444       0.826       4.304       2.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.12666926 eV

  energy  without entropy=    -1436.15700975  energy(sigma->0) =    -1436.13678275
 
 d Force = 0.5043582E-01[-0.850E-01, 0.186E+00]  d Energy = 0.5015879E-01 0.277E-03
 d Force =-0.2103489E+01[-0.439E+01, 0.182E+00]  d Ewald  =-0.2102042E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.126669  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.727982 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5340: real time    0.6192
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4626.84       4573.55

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3682: real time   15.6989


--------------------------------------- Iteration   3523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0725
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7076: real time    3.7078
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8389: real time    3.8699

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1100136E-01  (-0.3557055E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.6839701 magnetization 

  free energy =  -0.143613765665E+04  energy without entropy=  -0.143616327360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0865
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6599: real time    3.6603
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8101: real time    3.8421

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7345028E-02  (-0.8046439E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.6848847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.2646  2.1679  2.1679  1.7450  1.7450  1.2535  1.2535  1.1743  1.1743  0.8708
  0.8708  0.9522  0.9522  1.0009  1.0009  0.6516  0.6516  0.6040  0.6040  0.4650
  0.4650  0.5937  0.4012  0.4012  0.2530  0.4833  0.4833  0.2811  0.3140  0.3509
  0.3509  0.3416  0.3751  0.3751  0.3899  0.3899  0.4366  0.4035  0.3895

  free energy =  -0.143614500168E+04  energy without entropy=  -0.143617044427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0782
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.3895: real time    3.3898
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5344: real time    3.5613

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2497751E-03  (-0.4190228E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      199.6840900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.2873  2.2873  1.9882  1.9882  1.5830  1.2566  1.2566  1.0192  1.0192  1.0037
  0.9317  0.9317  0.8058  0.8058  0.6782  0.6782  0.5438  0.5438  0.5600  0.4907
  0.4907  0.4146  0.4146  0.2690  0.2690  0.3763  0.3763  0.3149  0.3149  0.3821
  0.3821  0.4009  0.3725  0.3725  0.3745

  free energy =  -0.143614525146E+04  energy without entropy=  -0.143617066105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3523(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0880
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2203: real time    2.2205
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2991: real time    2.3361

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.6272749E-05  (-0.5728915E-04)
 number of electron     895.9999928 magnetization 
 augmentation part      199.6840900 magnetization 

  free energy =  -0.143614525773E+04  energy without entropy=  -0.143617053829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.39501-16999.10366-17324.64611   -66.30569  -419.31649  -350.47538
  Hartree  2500.58072  2745.41493  2453.03624  -100.92091  -381.67420  -285.38325
  E(xc)   -3992.15536 -3992.67437 -3991.46431     2.45864    -0.15727    -1.88940
  Local    2406.91261  1959.27111  2570.99880   163.02100   804.33201   633.53159
  n-local -2675.76679 -2675.76679 -2675.76679     0.00000     0.00000     0.00000
  augment  1409.95956  1409.95956  1409.95956     0.00000     0.00000     0.00000
  Kinetic 10507.36510 10501.42540 10505.98960     2.20789     4.64352     7.11542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.13066   -27.10530   -27.52450     0.46093     7.82757     2.89899
  in kB     -13.58962   -19.25448   -19.55225     0.32743     5.56038     2.05932
  external pressure =      -17.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.21 kB
  Total+kin.     6.021      -0.218      -2.158       0.571       3.975       1.978


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.14525773 eV

  energy  without entropy=    -1436.17053829  energy(sigma->0) =    -1436.15368458
 
 d Force = 0.1919653E-01[-0.115E+00, 0.154E+00]  d Energy = 0.1858847E-01 0.608E-03
 d Force =-0.2929296E+01[-0.522E+01,-0.636E+00]  d Ewald  =-0.2927991E+01-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.145258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.746570 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5304: real time    0.6015
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4629.09       4574.39

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4350: real time   15.7164


--------------------------------------- Iteration   3524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7517: real time    3.7521
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8820: real time    3.9109

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1844576E-01  (-0.4672765E-02)
 number of electron     896.0000083 magnetization 
 augmentation part      199.6939582 magnetization 

  free energy =  -0.143612680569E+04  energy without entropy=  -0.143614383116E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0716
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6689: real time    3.6693
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7982: real time    3.8342

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8460558E-02  (-0.9178026E-02)
 number of electron     896.0000083 magnetization 
 augmentation part      199.6913526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.2130  2.2130  2.0132  2.0132  1.6059  1.3506  1.3506  1.1102  1.0185  1.0185
  0.7959  0.7959  0.8745  0.8745  0.9158  0.9158  0.5675  0.5675  0.5507  0.5507
  0.5768  0.4469  0.4469  0.3566  0.3566  0.4568  0.4568  0.2732  0.2732  0.4325
  0.3147  0.3147  0.3662  0.3662  0.3458  0.3820  0.3728

  free energy =  -0.143613526625E+04  energy without entropy=  -0.143615218283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3967: real time    3.3970
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5374: real time    3.5614

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3594994E-03  (-0.5026798E-03)
 number of electron     896.0000083 magnetization 
 augmentation part      199.6903640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2754  2.2754  2.0351  2.0351  1.5247  1.3756  1.3756  1.1581  1.0525  1.0525
  0.9315  0.9315  0.8045  0.8045  0.8597  0.8597  0.6216  0.6216  0.5631  0.5631
  0.5831  0.4468  0.4468  0.4797  0.4797  0.2466  0.3626  0.3626  0.2698  0.3399
  0.3399  0.3128  0.3645  0.3645  0.4147  0.3389  0.3818  0.3741

  free energy =  -0.143613562575E+04  energy without entropy=  -0.143615275766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3524(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2028: real time    2.2030
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2763: real time    2.3006

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2065481E-04  (-0.5453723E-04)
 number of electron     896.0000083 magnetization 
 augmentation part      199.6903640 magnetization 

  free energy =  -0.143613564640E+04  energy without entropy=  -0.143615268861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.09339-16971.05920-17347.25925   -63.11796  -421.72419  -346.01223
  Hartree  2500.01492  2763.78895  2438.84058   -94.60584  -385.45899  -282.89608
  E(xc)   -3992.02300 -3992.84270 -3991.52005     2.52220    -0.08888    -1.86504
  Local    2409.61999  1913.11828  2608.14475   152.91526   810.09332   627.24619
  n-local -2676.10779 -2676.10779 -2676.10779     0.00000     0.00000     0.00000
  augment  1409.97300  1409.97300  1409.97300     0.00000     0.00000     0.00000
  Kinetic 10507.00447 10501.65502 10506.60803     2.56552     4.71230     6.36963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.24327   -27.10591   -26.95220     0.27918     7.53357     2.84247
  in kB     -13.66962   -19.25490   -19.14572     0.19832     5.35153     2.01917
  external pressure =      -17.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.32 kB
  Total+kin.     5.786       0.012      -1.848       0.304       3.659       1.770


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13564640 eV

  energy  without entropy=    -1436.15268861  energy(sigma->0) =    -1436.14132714
 
 d Force =-0.8965904E-02[-0.143E+00, 0.125E+00]  d Energy =-0.9611325E-02 0.645E-03
 d Force =-0.3733932E+01[-0.603E+01,-0.144E+01]  d Ewald  =-0.3732851E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.135646  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.736959 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5319: real time    0.6102
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4630.36       4576.08

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4516: real time   15.7245


--------------------------------------- Iteration   3525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0704
    SETDIJ:  cpu time    0.0243: real time    0.0246
     EDDAV:  cpu time    3.6936: real time    3.6943
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8233: real time    3.8543

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4243031E-01  (-0.5672595E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6995577 magnetization 

  free energy =  -0.143609319544E+04  energy without entropy=  -0.143609856421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6614: real time    3.6618
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8263

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9014384E-02  (-0.9738669E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6985783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.1685  2.1685  2.0211  1.8034  1.5511  1.5511  1.1171  1.1171  0.9777  0.9777
  0.9177  0.9177  0.8213  0.8213  0.6134  0.6134  0.5681  0.5681  0.5127  0.5127
  0.5281  0.5281  0.4284  0.4284  0.2609  0.3214  0.3214  0.3889  0.3889  0.3399
  0.3399  0.3141  0.4307  0.3935  0.3606

  free energy =  -0.143610220982E+04  energy without entropy=  -0.143610758918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0750
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.4102: real time    3.4107
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5386: real time    3.5788

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3400780E-03  (-0.5662636E-03)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6971126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.1787  2.0846  2.0846  1.8133  1.5430  1.5430  1.1348  1.1348  1.0189  1.0189
  0.9644  0.9644  0.8257  0.8257  0.6186  0.6186  0.5336  0.5336  0.5563  0.5563
  0.5029  0.5029  0.5052  0.2607  0.3169  0.3169  0.4016  0.4016  0.4281  0.4281
  0.3109  0.3435  0.3435  0.4261  0.3842  0.3643

  free energy =  -0.143610254990E+04  energy without entropy=  -0.143610817051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3525(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0780
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3116: real time    2.3119
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3850: real time    2.4179

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2265697E-04  (-0.6737636E-04)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6971126 magnetization 

  free energy =  -0.143610257256E+04  energy without entropy=  -0.143610821461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.2011: real time    0.2012
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17204.11370-16942.29422-17369.51114   -60.21219  -423.86068  -341.70890
  Hartree  2499.70894  2782.07196  2424.84459   -88.39493  -388.81907  -280.25330
  E(xc)   -3991.89727 -3993.03772 -3991.60005     2.57268    -0.01741    -1.80714
  Local    2412.43613  1866.33975  2644.68758   143.21819   815.06548   620.97618
  n-local -2676.57129 -2676.57129 -2676.57129     0.00000     0.00000     0.00000
  augment  1409.94698  1409.94698  1409.94698     0.00000     0.00000     0.00000
  Kinetic 10506.71991 10502.02066 10507.28883     2.89837     4.84327     5.56733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.40178   -27.15536   -26.54599     0.08211     7.21160     2.77417
  in kB     -13.78221   -19.29004   -18.85716     0.05833     5.12282     1.97066
  external pressure =      -17.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.36 kB
  Total+kin.     5.524       0.201      -1.653       0.021       3.343       1.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.10257256 eV

  energy  without entropy=    -1436.10821461  energy(sigma->0) =    -1436.10445324
 
 d Force =-0.3277422E-01[-0.165E+00, 0.995E-01]  d Energy =-0.3307385E-01 0.300E-03
 d Force =-0.4493557E+01[-0.679E+01,-0.220E+01]  d Ewald  =-0.4492721E+01-0.836E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.102573  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.703885 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5359: real time    0.6168
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4629.66       4580.16

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5175: real time   15.8033


--------------------------------------- Iteration   3526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0901
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7203: real time    3.7206
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8499: real time    3.8996

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6126665E-01  (-0.6042734E-02)
 number of electron     896.0000449 magnetization 
 augmentation part      199.7031676 magnetization 

  free energy =  -0.143604128325E+04  energy without entropy=  -0.143603353040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0640
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6480: real time    3.6483
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7866: real time    3.8069

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9568641E-02  (-0.1034521E-01)
 number of electron     896.0000449 magnetization 
 augmentation part      199.7017350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.1884  2.1087  2.1087  1.7907  1.6759  1.6759  1.1106  1.1106  1.1530  1.1530
  0.9623  0.9623  0.9143  0.9143  0.6753  0.6753  0.5877  0.5877  0.5084  0.5084
  0.5500  0.5500  0.3131  0.3131  0.2608  0.5303  0.3965  0.3965  0.3254  0.3254
  0.4317  0.4317  0.4773  0.4146  0.4146  0.3955  0.3362  0.3545

  free energy =  -0.143605085189E+04  energy without entropy=  -0.143604328211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0730
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.3445: real time    3.3448
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4851: real time    3.5132

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3815410E-03  (-0.5640204E-03)
 number of electron     896.0000449 magnetization 
 augmentation part      199.7021933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.1898  2.1666  2.1666  1.8216  1.6907  1.6907  1.1157  1.1157  1.1438  1.1438
  0.9522  0.9522  0.9551  0.9551  0.7257  0.7257  0.5890  0.5890  0.4947  0.4947
  0.5448  0.5448  0.3050  0.3050  0.2589  0.3711  0.3711  0.5339  0.4989  0.4989
  0.4211  0.4211  0.3485  0.3485  0.3254  0.4539  0.4171  0.3981  0.3463

  free energy =  -0.143605123343E+04  energy without entropy=  -0.143604373610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3526(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3314: real time    2.3316
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4042: real time    2.4227

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3312261E-04  (-0.6478863E-04)
 number of electron     896.0000449 magnetization 
 augmentation part      199.7021933 magnetization 

  free energy =  -0.143605126655E+04  energy without entropy=  -0.143604368293E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0017
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.35260-16913.15736-17391.22327   -57.52072  -425.65528  -337.59089
  Hartree  2498.90175  2801.14453  2411.94499   -82.19718  -391.86583  -277.23668
  E(xc)   -3991.78611 -3993.25038 -3991.71364     2.60732     0.05837    -1.71260
  Local    2416.13071  1818.56087  2679.68160   133.77429   819.33685   614.47313
  n-local -2677.12066 -2677.12066 -2677.12066     0.00000     0.00000     0.00000
  augment  1409.85253  1409.85253  1409.85253     0.00000     0.00000     0.00000
  Kinetic 10506.47987 10502.45187 10508.00336     3.18368     5.01715     4.71749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.52599   -27.15008   -26.20657    -0.15261     6.89126     2.65046
  in kB     -13.87044   -19.28628   -18.61605    -0.10841     4.89526     1.88277
  external pressure =      -17.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.40 kB
  Total+kin.     5.298       0.417      -1.500      -0.293       3.048       1.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05126655 eV

  energy  without entropy=    -1436.04368293  energy(sigma->0) =    -1436.04873868
 
 d Force =-0.5094230E-01[-0.182E+00, 0.798E-01]  d Energy =-0.5130600E-01 0.364E-03
 d Force =-0.5186629E+01[-0.748E+01,-0.290E+01]  d Ewald  =-0.5186056E+01-0.573E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1237


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.051267  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.652579 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5229: real time    0.6105
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4631.48       4579.59

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4694: real time   15.7702


--------------------------------------- Iteration   3527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7306: real time    3.7308
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8583: real time    3.8878

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7295233E-01  (-0.6130580E-02)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7072759 magnetization 

  free energy =  -0.143597828110E+04  energy without entropy=  -0.143595656523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6630: real time    3.6633
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    3.8220

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9603474E-02  (-0.1044880E-01)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7081952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2888  2.2888  2.0229  1.8108  1.3732  1.3732  1.1141  1.1141  1.1620  1.1620
  0.7160  0.7160  0.7584  0.7584  0.7808  0.6059  0.6059  0.6479  0.5173  0.5173
  0.5849  0.3519  0.3519  0.2390  0.4198  0.4198  0.4703  0.4703  0.4058  0.4058
  0.3124  0.3124  0.3751  0.3751  0.3539  0.3539

  free energy =  -0.143598788457E+04  energy without entropy=  -0.143596669796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0674
    SETDIJ:  cpu time    0.0256: real time    0.0266
     EDDAV:  cpu time    3.4091: real time    3.4096
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5384: real time    3.5721

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3650881E-03  (-0.6269623E-03)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7089154 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2702  2.2702  2.0166  1.8513  1.2978  1.2978  1.2034  1.2034  1.1033  1.1033
  0.8603  0.8603  0.8340  0.8340  0.6022  0.6022  0.5636  0.5636  0.5832  0.5608
  0.5608  0.3505  0.3505  0.2469  0.4524  0.4524  0.4108  0.4108  0.4754  0.4754
  0.3032  0.3032  0.4146  0.3750  0.3750  0.3445  0.3280

  free energy =  -0.143598824966E+04  energy without entropy=  -0.143596683123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3527(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0681
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3501: real time    2.3503
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4208: real time    2.4467

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1959690E-04  (-0.7296517E-04)
 number of electron     896.0000422 magnetization 
 augmentation part      199.7089154 magnetization 

  free energy =  -0.143598826926E+04  energy without entropy=  -0.143596702434E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.72005-16884.01059-17412.20900   -54.97392  -427.05016  -333.66911
  Hartree  2498.27838  2819.54912  2400.01740   -76.19558  -394.61539  -273.95298
  E(xc)   -3991.66531 -3993.45565 -3991.81768     2.62847     0.13401    -1.58656
  Local    2419.82960  1771.55019  2713.00611   124.73128   822.89687   607.84616
  n-local -2677.81051 -2677.81051 -2677.81051     0.00000     0.00000     0.00000
  augment  1409.76880  1409.76880  1409.76880     0.00000     0.00000     0.00000
  Kinetic 10506.38708 10503.03456 10508.69554     3.43387     5.24036     3.85867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.56349   -27.00557   -25.98083    -0.37588     6.60569     2.49618
  in kB     -13.89708   -19.18363   -18.45569    -0.26701     4.69241     1.77318
  external pressure =      -17.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.48 kB
  Total+kin.     5.146       0.717      -1.422      -0.602       2.796       1.066


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.98826926 eV

  energy  without entropy=    -1435.96702434  energy(sigma->0) =    -1435.98118762
 
 d Force =-0.6249727E-01[-0.191E+00, 0.663E-01]  d Energy =-0.6299729E-01 0.500E-03
 d Force =-0.5793925E+01[-0.807E+01,-0.352E+01]  d Ewald  =-0.5793637E+01-0.288E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.988269  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.589582 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5275: real time    0.6191
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4632.61       4582.12

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5633: real time   15.8513


--------------------------------------- Iteration   3528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0628
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7462: real time    3.7465
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8742: real time    3.8999

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7595969E-01  (-0.5402245E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7169601 magnetization 

  free energy =  -0.143591228997E+04  energy without entropy=  -0.143587842987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0665
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6775: real time    3.6779
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8113: real time    3.8393

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7962707E-02  (-0.8691286E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7155705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.2759  2.2759  2.0665  1.7617  1.7617  1.2454  1.2454  1.1563  1.1563  1.0715
  0.9439  0.9439  0.8468  0.8468  0.6147  0.6147  0.7023  0.5990  0.5990  0.4977
  0.4977  0.5941  0.3529  0.3529  0.2416  0.5207  0.4341  0.4341  0.2728  0.2728
  0.4920  0.4422  0.4422  0.3153  0.3153  0.4091  0.3798  0.3798  0.3640

  free energy =  -0.143592025267E+04  energy without entropy=  -0.143588594505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3450: real time    3.3453
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4834: real time    3.5057

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3505783E-03  (-0.5148568E-03)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7157996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.2671  2.0955  1.9787  1.9787  1.5221  1.2571  1.2571  1.1046  1.0494  1.0494
  0.8238  0.8238  0.8115  0.6369  0.6369  0.6308  0.6308  0.1824  0.4966  0.4966
  0.6083  0.3554  0.3554  0.4394  0.4394  0.2904  0.2904  0.3356  0.3356  0.4652
  0.4281  0.4281  0.3683  0.3683  0.3823

  free energy =  -0.143592060325E+04  energy without entropy=  -0.143588651370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3528(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0699
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3094: real time    2.3096
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3754: real time    2.4079

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2983812E-04  (-0.6301204E-04)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7157996 magnetization 

  free energy =  -0.143592063309E+04  energy without entropy=  -0.143588650635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5668: real time    0.5671
    STRESS:  cpu time    0.2072: real time    0.2073
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.14060-16855.22906-17432.27614   -52.50159  -427.99872  -329.93716
  Hartree  2497.32239  2837.68469  2389.11931   -70.23665  -396.85183  -270.53128
  E(xc)   -3991.54105 -3993.65572 -3991.92362     2.63869     0.21022    -1.42871
  Local    2423.94982  1725.23582  2744.35998   115.84606   825.49417   601.19349
  n-local -2678.60116 -2678.60116 -2678.60116     0.00000     0.00000     0.00000
  augment  1409.68740  1409.68740  1409.68740     0.00000     0.00000     0.00000
  Kinetic 10506.36431 10503.67499 10509.31039     3.63511     5.49326     3.01006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.59036   -26.83451   -25.95531    -0.61837     6.34710     2.30641
  in kB     -13.91617   -19.06211   -18.43757    -0.43927     4.50871     1.63838
  external pressure =      -17.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.52 kB
  Total+kin.     5.018       1.016      -1.477      -0.927       2.582       0.801


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.92063309 eV

  energy  without entropy=    -1435.88650635  energy(sigma->0) =    -1435.90925751
 
 d Force =-0.6712319E-01[-0.194E+00, 0.602E-01]  d Energy =-0.6763617E-01 0.513E-03
 d Force =-0.6293534E+01[-0.855E+01,-0.403E+01]  d Ewald  =-0.6293538E+01 0.413E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.920633  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.521946 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5248: real time    0.6137
    FEWALD:  cpu time    0.0095: real time    0.0111

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4635.84       4579.59

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.4985: real time   15.7824


--------------------------------------- Iteration   3529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0845
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8129: real time    3.8132
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9392: real time    3.9872

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.7497317E-01  (-0.6411831E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.7239308 magnetization 

  free energy =  -0.143584563008E+04  energy without entropy=  -0.143580047192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6489: real time    3.6492
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8130

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9019738E-02  (-0.9632533E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.7220734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2494  2.1031  1.9456  1.9456  1.5743  1.2709  1.2709  1.1030  1.1030  1.0880
  0.7441  0.7441  0.8788  0.8788  0.7701  0.6255  0.6255  0.6130  0.6130  0.5071
  0.5071  0.2042  0.3505  0.3505  0.4708  0.4708  0.2895  0.2895  0.4554  0.4201
  0.4201  0.3403  0.3403  0.4001  0.3609  0.3609  0.3634

  free energy =  -0.143585464982E+04  energy without entropy=  -0.143580991201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0660
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4017: real time    3.4021
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    3.5622

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4013410E-03  (-0.5272709E-03)
 number of electron     896.0000159 magnetization 
 augmentation part      199.7230411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.2513  2.0552  1.9923  1.9923  1.5675  1.2827  1.2827  1.1477  1.1477  1.0890
  0.8460  0.8460  0.7525  0.7525  0.7639  0.6873  0.6873  0.5261  0.5261  0.5729
  0.5729  0.2042  0.4926  0.4926  0.3473  0.3473  0.4245  0.4245  0.2881  0.2881
  0.3224  0.3224  0.4362  0.4362  0.3685  0.3685  0.3736  0.4030

  free energy =  -0.143585505116E+04  energy without entropy=  -0.143581019134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3529(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.2178: real time    2.2180
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2883: real time    2.3077

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4099062E-04  (-0.5407312E-04)
 number of electron     896.0000159 magnetization 
 augmentation part      199.7230411 magnetization 

  free energy =  -0.143585509215E+04  energy without entropy=  -0.143581036622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.2064: real time    0.2064
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.55885-16827.19107-17451.22875   -50.03159  -428.46716  -326.36893
  Hartree  2496.46735  2854.86062  2379.22762   -64.37405  -398.48409  -266.77563
  E(xc)   -3991.40889 -3993.84238 -3992.02030     2.63942     0.28186    -1.24549
  Local    2427.94354  1680.62987  2773.52360   107.13397   827.00333   594.25848
  n-local -2679.45552 -2679.45552 -2679.45552     0.00000     0.00000     0.00000
  augment  1409.59401  1409.59401  1409.59401     0.00000     0.00000     0.00000
  Kinetic 10506.41395 10504.41865 10509.80284     3.80383     5.77675     2.22481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.63590   -26.61731   -26.18799    -0.82842     6.11068     2.09324
  in kB     -13.94852   -18.90783   -18.60285    -0.58848     4.34077     1.48695
  external pressure =      -17.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.50 kB
  Total+kin.     4.894       1.323      -1.705      -1.231       2.401       0.535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.85509215 eV

  energy  without entropy=    -1435.81036622  energy(sigma->0) =    -1435.84018350
 
 d Force =-0.6523554E-01[-0.191E+00, 0.609E-01]  d Energy =-0.6554094E-01 0.305E-03
 d Force =-0.6667355E+01[-0.891E+01,-0.443E+01]  d Ewald  =-0.6667605E+01 0.250E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.855092  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.456405 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5268: real time    0.5930
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4635.00       4577.20

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4973: real time   15.8097


--------------------------------------- Iteration   3530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0633
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7671: real time    3.7675
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8946: real time    3.9217

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6598036E-01  (-0.6389723E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7290047 magnetization 

  free energy =  -0.143578907080E+04  energy without entropy=  -0.143573708524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0656
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7860: real time    3.8087

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8634705E-02  (-0.9298249E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7311116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.2265  2.0052  2.0052  2.0354  1.4540  1.4540  1.1481  1.1481  1.0031  0.8780
  0.8780  0.6514  0.6514  0.8267  0.8267  0.5722  0.5722  0.6258  0.1989  0.5171
  0.5171  0.4414  0.4414  0.2767  0.3620  0.3620  0.3103  0.4548  0.3665  0.3665
  0.4206  0.4206  0.3937  0.3937  0.3845

  free energy =  -0.143579770550E+04  energy without entropy=  -0.143574566885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4681: real time    3.4685
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6043: real time    3.6244

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4141793E-03  (-0.5133671E-03)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7304968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2402  2.0037  2.0037  2.0352  1.4301  1.4301  1.1925  1.1925  1.2114  0.8917
  0.8917  0.6400  0.6400  0.8264  0.8264  0.6942  0.5717  0.5717  0.5013  0.5013
  0.2481  0.2481  0.2706  0.4965  0.4965  0.3611  0.3611  0.4166  0.4166  0.4048
  0.4048  0.3655  0.3655  0.3982  0.3982  0.3739

  free energy =  -0.143579811968E+04  energy without entropy=  -0.143574604429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3530(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0634
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2644: real time    2.2648
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3353: real time    2.3560

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3708207E-04  (-0.5518236E-04)
 number of electron     896.0000042 magnetization 
 augmentation part      199.7304968 magnetization 

  free energy =  -0.143579815676E+04  energy without entropy=  -0.143574607415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.93992-16800.27127-17468.86815   -47.49237  -428.43488  -322.91756
  Hartree  2495.61839  2871.36399  2370.46990   -58.43724  -399.67520  -262.82254
  E(xc)   -3991.26552 -3994.00407 -3992.09953     2.62767     0.35003    -1.03960
  Local    2431.90325  1637.89526  2800.25226    98.30157   827.59325   587.12400
  n-local -2680.30409 -2680.30409 -2680.30409     0.00000     0.00000     0.00000
  augment  1409.51112  1409.51112  1409.51112     0.00000     0.00000     0.00000
  Kinetic 10506.45591 10505.18983 10510.10996     3.93713     6.07563     1.54010
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.65235   -26.25071   -26.56000    -1.06323     5.90882     1.88439
  in kB     -13.96021   -18.64741   -18.86712    -0.75527     4.19738     1.33859
  external pressure =      -17.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.50 kB
  Total+kin.     4.811       1.709      -2.017      -1.554       2.263       0.287


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79815676 eV

  energy  without entropy=    -1435.74607415  energy(sigma->0) =    -1435.78079589
 
 d Force =-0.5683685E-01[-0.182E+00, 0.680E-01]  d Energy =-0.5693538E-01 0.985E-04
 d Force =-0.6898559E+01[-0.911E+01,-0.469E+01]  d Ewald  =-0.6899075E+01 0.516E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.798157  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.399469 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5295: real time    0.5953
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4636.97       4579.73

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5776: real time   15.8148


--------------------------------------- Iteration   3531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0601
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7553: real time    3.7557
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8825: real time    3.9050

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5192296E-01  (-0.6118184E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7377756 magnetization 

  free energy =  -0.143574619672E+04  energy without entropy=  -0.143569012734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0642
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6245: real time    3.6248
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7554: real time    3.7835

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9090813E-02  (-0.9681064E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7373134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2469  2.0308  1.9858  1.9858  1.5088  1.5088  1.4366  1.1225  1.1225  0.8983
  0.8983  0.8783  0.8783  0.7816  0.7816  0.6123  0.6123  0.6672  0.5444  0.5444
  0.2508  0.2508  0.4784  0.4784  0.5091  0.5091  0.2809  0.3561  0.3561  0.3915
  0.3915  0.4189  0.4189  0.3540  0.3540  0.3630  0.4000  0.4000

  free energy =  -0.143575528753E+04  energy without entropy=  -0.143569950097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4969: real time    3.4972
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.6261: real time    3.6559

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4591077E-03  (-0.5461406E-03)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7370067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2387  2.0298  1.9814  1.9814  1.5308  1.5308  1.4356  1.1631  1.1631  0.9412
  0.9412  0.9449  0.9449  0.8431  0.8431  0.5829  0.5829  0.6631  0.5669  0.5669
  0.4876  0.4876  0.5238  0.2496  0.2496  0.4971  0.3617  0.3617  0.2851  0.4056
  0.4056  0.3527  0.3527  0.3950  0.3950  0.4132  0.3677  0.3775  0.3775

  free energy =  -0.143575574664E+04  energy without entropy=  -0.143570005326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3531(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0778
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    2.2447: real time    2.2449
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3202: real time    2.3501

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3469366E-04  (-0.5771312E-04)
 number of electron     895.9999968 magnetization 
 augmentation part      199.7370067 magnetization 

  free energy =  -0.143575578133E+04  energy without entropy=  -0.143570010799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.27006-16774.83418-17484.99844   -44.81175  -427.89346  -319.51475
  Hartree  2494.57573  2886.93063  2363.26342   -52.51946  -400.38353  -258.66625
  E(xc)   -3991.10992 -3994.13710 -3992.15325     2.60811     0.41595    -0.81597
  Local    2435.96796  1597.60027  2823.88920    89.43123   827.24095   579.70161
  n-local -2681.15026 -2681.15026 -2681.15026     0.00000     0.00000     0.00000
  augment  1409.42414  1409.42414  1409.42414     0.00000     0.00000     0.00000
  Kinetic 10506.47252 10506.02349 10510.20394     4.04069     6.37276     0.98647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.72137   -25.77449   -27.15273    -1.25119     5.75268     1.69110
  in kB     -14.00924   -18.30912   -19.28816    -0.88879     4.08646     1.20129
  external pressure =      -17.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.46 kB
  Total+kin.     4.709       2.141      -2.471      -1.847       2.176       0.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.75578133 eV

  energy  without entropy=    -1435.70010799  energy(sigma->0) =    -1435.73722355
 
 d Force =-0.4216173E-01[-0.166E+00, 0.817E-01]  d Energy =-0.4237543E-01 0.214E-03
 d Force =-0.6975665E+01[-0.916E+01,-0.479E+01]  d Ewald  =-0.6976394E+01 0.729E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.755781  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.357094 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5270: real time    0.5929
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4635.56       4583.39

    ORTHCH:  cpu time    0.2561: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5252: real time   15.7759


--------------------------------------- Iteration   3532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0613
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7760: real time    3.7763
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9029: real time    3.9278

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3154769E-01  (-0.5807703E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7414887 magnetization 

  free energy =  -0.143572419895E+04  energy without entropy=  -0.143566843763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6228: real time    3.6231
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7603: real time    3.7799

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8681296E-02  (-0.9269898E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7400760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.1243  2.1243  1.7013  1.7013  1.6992  1.2110  1.2110  1.1458  1.1458  1.1479
  0.9385  0.6072  0.6072  0.7317  0.7317  0.6004  0.6004  0.6585  0.6585  0.2887
  0.2887  0.5108  0.5108  0.5103  0.3962  0.3962  0.2740  0.3232  0.3232  0.4424
  0.4424  0.3536  0.3536  0.3982  0.3982  0.3660

  free energy =  -0.143573288024E+04  energy without entropy=  -0.143567731697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0637
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3879: real time    3.3882
       DOS:  cpu time    0.0019: real time    0.9196
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5168: real time    4.4631

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3977533E-03  (-0.5259746E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7416750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.1251  2.1251  1.7217  1.7217  1.7096  1.2053  1.2053  1.1508  1.1508  1.1290
  0.9240  0.7708  0.7708  0.6063  0.6063  0.6557  0.6557  0.6620  0.6620  0.2869
  0.2869  0.5174  0.5174  0.3868  0.3868  0.2746  0.3212  0.3212  0.4433  0.4433
  0.3657  0.3657  0.3951  0.3951  0.3659  0.4242  0.4045

  free energy =  -0.143573327800E+04  energy without entropy=  -0.143567749821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3532(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    1.2579
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.1843: real time    2.1846
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2592: real time    3.4689

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3768492E-04  (-0.5493209E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.7416750 magnetization 

  free energy =  -0.143573331568E+04  energy without entropy=  -0.143567766010E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.55724-16751.22408-17499.42896   -41.91907  -426.84844  -316.07162
  Hartree  2493.65763  2900.95901  2356.92742   -46.72534  -400.53224  -253.99698
  E(xc)   -3990.94554 -3994.24677 -3992.18812     2.58086     0.47786    -0.57726
  Local    2439.70630  1560.53278  2844.82416    80.55779   825.87836   571.55599
  n-local -2681.92387 -2681.92387 -2681.92387     0.00000     0.00000     0.00000
  augment  1409.31838  1409.31838  1409.31838     0.00000     0.00000     0.00000
  Kinetic 10506.38181 10506.86932 10510.06333     4.09278     6.66777     0.57821
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.99402   -25.34671   -28.03915    -1.41298     5.64331     1.48833
  in kB     -14.20291   -18.00524   -19.91784    -1.00372     4.00877     1.05725
  external pressure =      -17.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.29 kB
  Total+kin.     4.483       2.503      -3.114      -2.123       2.141      -0.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73331568 eV

  energy  without entropy=    -1435.67766010  energy(sigma->0) =    -1435.71476382
 
 d Force =-0.2229873E-01[-0.146E+00, 0.101E+00]  d Energy =-0.2246565E-01 0.167E-03
 d Force =-0.6891539E+01[-0.904E+01,-0.474E+01]  d Ewald  =-0.6892431E+01 0.892E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.733316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.334628 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5295: real time    0.5941
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4635.42       4582.41

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3773: real time   17.7147


--------------------------------------- Iteration   3533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0639
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7720: real time    3.7724
       DOS:  cpu time    0.0018: real time    0.1647
    CHARGE:  cpu time    0.0590: real time    0.0603
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8984: real time    4.0902

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8237069E-02  (-0.6589101E-02)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7433177 magnetization 

  free energy =  -0.143572504093E+04  energy without entropy=  -0.143567285279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.4468
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6675: real time    3.6679
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    4.2100

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9660805E-02  (-0.1026098E-01)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7443101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1685  1.9745  1.7752  1.7752  1.6387  1.2712  1.2712  1.2025  1.2025  1.0757
  1.0757  1.0218  1.0218  0.5536  0.5536  0.6667  0.6667  0.6593  0.6593  0.5128
  0.5128  0.6151  0.2932  0.2932  0.2660  0.2733  0.5024  0.3362  0.3362  0.3987
  0.3987  0.4553  0.4164  0.4164  0.3626  0.3626  0.4260  0.3818  0.3953

  free energy =  -0.143573470173E+04  energy without entropy=  -0.143568261896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0644
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4823: real time    3.4826
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6211: real time    3.6425

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4542634E-03  (-0.5910687E-03)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7454245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.1123  1.9170  1.9170  1.6731  1.2680  1.2680  1.2600  1.2600  0.9923  0.9923
  0.9766  0.6020  0.6020  0.7404  0.6443  0.6443  0.5772  0.5772  0.6016  0.5411
  0.5411  0.3058  0.3058  0.3878  0.3878  0.4269  0.4269  0.2544  0.2815  0.4248
  0.4248  0.3490  0.3490  0.3237  0.3433

  free energy =  -0.143573515600E+04  energy without entropy=  -0.143568281933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3533(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2292: real time    2.2295
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3006: real time    2.3219

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3988772E-04  (-0.6447979E-04)
 number of electron     896.0000002 magnetization 
 augmentation part      199.7454245 magnetization 

  free energy =  -0.143573519588E+04  energy without entropy=  -0.143568300609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.82797-16729.75853-17511.97911   -38.74516  -425.31664  -312.47880
  Hartree  2492.58681  2913.49830  2352.29925   -40.94719  -400.12888  -249.06525
  E(xc)   -3990.75582 -3994.31002 -3992.18241     2.54470     0.53302    -0.32699
  Local    2443.50807  1527.06961  2862.10962    71.49792   823.49252   562.87098
  n-local -2682.62420 -2682.62420 -2682.62420     0.00000     0.00000     0.00000
  augment  1409.24673  1409.24673  1409.24673     0.00000     0.00000     0.00000
  Kinetic 10506.17284 10507.69957 10509.67735     4.08334     6.94868     0.31741
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.32503   -24.81002   -29.08425    -1.56640     5.52871     1.31734
  in kB     -14.43805   -17.62400   -20.66023    -1.11270     3.92736     0.93578
  external pressure =      -17.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.10 kB
  Total+kin.     4.236       2.906      -3.849      -2.396       2.119      -0.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73519588 eV

  energy  without entropy=    -1435.68300609  energy(sigma->0) =    -1435.71779929
 
 d Force = 0.2100528E-02[-0.121E+00, 0.125E+00]  d Energy = 0.1880202E-02 0.220E-03
 d Force =-0.6643372E+01[-0.876E+01,-0.452E+01]  d Ewald  =-0.6644397E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.735196  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.336508 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5168: real time    0.5828
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4637.67       4585.22

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.5410: real time   16.3295


--------------------------------------- Iteration   3534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0614
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8155: real time    3.8159
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9426: real time    3.9677

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1940628E-01  (-0.8007574E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.7483295 magnetization 

  free energy =  -0.143575456228E+04  energy without entropy=  -0.143570817820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0646
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6517: real time    3.6520
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7924: real time    3.8139

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1026819E-01  (-0.1085587E-01)
 number of electron     896.0000057 magnetization 
 augmentation part      199.7455278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  1.9725  1.9076  1.9076  1.6440  1.4117  1.4117  1.1144  1.1144  1.0190  1.0190
  1.0719  0.8565  0.8565  0.5985  0.5985  0.6526  0.6526  0.5864  0.5864  0.6651
  0.6457  0.2908  0.2908  0.4569  0.4569  0.4799  0.3979  0.3979  0.2735  0.2897
  0.4058  0.3920  0.3920  0.3093  0.3348  0.3348  0.3616

  free energy =  -0.143576483047E+04  energy without entropy=  -0.143571866083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0624
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4460: real time    3.4463
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5828: real time    3.6034

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5405196E-03  (-0.6432435E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.7467809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.0298  1.9069  1.9069  1.5143  1.5143  1.4446  1.2628  1.0234  1.0234  1.0428
  1.0428  0.8671  0.8671  0.6063  0.6063  0.6873  0.6873  0.5850  0.5850  0.6654
  0.6388  0.4878  0.4878  0.2841  0.2841  0.4682  0.4682  0.2613  0.3953  0.3953
  0.2917  0.4309  0.3278  0.3278  0.3261  0.3896  0.3896  0.3600

  free energy =  -0.143576537099E+04  energy without entropy=  -0.143571922977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3534(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0630
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2895: real time    2.2897
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3602: real time    2.3803

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5596282E-04  (-0.7834388E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.7467809 magnetization 

  free energy =  -0.143576542695E+04  energy without entropy=  -0.143571920943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.12899-16710.72192-17522.47865   -35.22289  -423.32694  -308.60909
  Hartree  2491.53506  2924.51049  2348.55833   -35.10479  -399.23188  -243.83876
  E(xc)   -3990.54446 -3994.33575 -3992.14315     2.50581     0.58759    -0.07069
  Local    2447.10013  1497.34579  2876.28281    62.17816   820.20771   553.47628
  n-local -2683.16937 -2683.16937 -2683.16937     0.00000     0.00000     0.00000
  augment  1409.16996  1409.16996  1409.16996     0.00000     0.00000     0.00000
  Kinetic 10505.78134 10508.49523 10509.03823     3.98033     7.19177     0.18877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.88780   -24.33704   -30.37331    -1.66337     5.42825     1.14650
  in kB     -14.83782   -17.28802   -21.57593    -1.18159     3.85600     0.81443
  external pressure =      -17.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.78 kB
  Total+kin.     3.841       3.225      -4.733      -2.631       2.126      -0.478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76542695 eV

  energy  without entropy=    -1435.71920943  energy(sigma->0) =    -1435.75002111
 
 d Force = 0.3031652E-01[-0.927E-01, 0.153E+00]  d Energy = 0.3023107E-01 0.854E-04
 d Force =-0.6234931E+01[-0.832E+01,-0.415E+01]  d Ewald  =-0.6236022E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.765427  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.366740 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5346: real time    0.5962
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4640.34       4584.09

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.6221: real time   15.8406


--------------------------------------- Iteration   3535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8356: real time    3.8359
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9621: real time    3.9855

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5082427E-01  (-0.7422770E-02)
 number of electron     896.0000109 magnetization 
 augmentation part      199.7453566 magnetization 

  free energy =  -0.143581619527E+04  energy without entropy=  -0.143577807108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6102: real time    3.6106
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7485: real time    3.7716

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9774939E-02  (-0.1043868E-01)
 number of electron     896.0000109 magnetization 
 augmentation part      199.7451827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  2.0584  2.0584  1.6188  1.6188  1.5224  1.2042  1.2042  1.1055  1.1055  0.9476
  0.9476  0.8693  0.6180  0.6180  0.7180  0.7180  0.5733  0.5733  0.5800  0.5800
  0.1888  0.5875  0.2603  0.4342  0.4342  0.3627  0.3627  0.3488  0.3488  0.4264
  0.4264  0.3386  0.3386  0.3382  0.3873

  free energy =  -0.143582597020E+04  energy without entropy=  -0.143578785354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5874: real time    3.5878
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7168: real time    3.7512

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.5178240E-03  (-0.6359027E-03)
 number of electron     896.0000109 magnetization 
 augmentation part      199.7455367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7654
  2.0652  2.0652  1.6437  1.6437  1.5290  1.2260  1.2260  1.1033  1.1033  0.9735
  0.9735  0.8715  0.7513  0.7513  0.6263  0.6263  0.6281  0.6281  0.6603  0.1668
  0.5949  0.4755  0.4755  0.3965  0.3965  0.2610  0.3410  0.3410  0.3167  0.3913
  0.3913  0.3408  0.3408  0.4228  0.4228  0.3852

  free energy =  -0.143582648803E+04  energy without entropy=  -0.143578832991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3535(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2796: real time    2.2799
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3422: real time    2.3763

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4941103E-04  (-0.7243946E-04)
 number of electron     896.0000109 magnetization 
 augmentation part      199.7455367 magnetization 

  free energy =  -0.143582653744E+04  energy without entropy=  -0.143578847466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.52129-16694.35783-17530.77518   -31.28965  -420.91661  -304.32196
  Hartree  2490.37416  2933.75456  2346.30788   -29.31261  -397.77343  -238.11828
  E(xc)   -3990.31051 -3994.31079 -3992.06348     2.46385     0.63984     0.19123
  Local    2450.75166  1471.95863  2886.71821    52.62643   815.99134   543.06162
  n-local -2683.53813 -2683.53813 -2683.53813     0.00000     0.00000     0.00000
  augment  1409.11032  1409.11032  1409.11032     0.00000     0.00000     0.00000
  Kinetic 10505.19606 10509.18885 10508.14953     3.77834     7.39162     0.16930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.56921   -23.82587   -31.72233    -1.73364     5.33276     0.98191
  in kB     -15.32186   -16.92490   -22.53422    -1.23151     3.78817     0.69751
  external pressure =      -18.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.43 kB
  Total+kin.     3.378       3.530      -5.633      -2.850       2.155      -0.621


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82653744 eV

  energy  without entropy=    -1435.78847466  energy(sigma->0) =    -1435.81384985
 
 d Force = 0.6120830E-01[-0.619E-01, 0.184E+00]  d Energy = 0.6111048E-01 0.978E-04
 d Force =-0.5674203E+01[-0.773E+01,-0.362E+01]  d Ewald  =-0.5675313E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.826537  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.427850 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5312: real time    0.5893
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4637.39       4587.05

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7263: real time   15.9749


--------------------------------------- Iteration   3536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7907: real time    3.7910
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9193: real time    3.9472

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8482084E-01  (-0.6335465E-02)
 number of electron     896.0000141 magnetization 
 augmentation part      199.7429328 magnetization 

  free energy =  -0.143591130887E+04  energy without entropy=  -0.143588275488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6154: real time    3.6158
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7454: real time    3.7801

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8654186E-02  (-0.9263025E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.7431526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.0133  2.0133  1.6919  1.6919  1.5268  1.3835  1.3835  1.0974  1.0974  0.9706
  0.9706  0.8523  0.7931  0.7931  0.7154  0.7154  0.6267  0.6267  0.6112  0.6112
  0.1850  0.4807  0.4807  0.3738  0.3738  0.2629  0.4685  0.4685  0.3540  0.3540
  0.3152  0.3152  0.3342  0.3960  0.3960  0.3872  0.4233  0.4233

  free energy =  -0.143591996306E+04  energy without entropy=  -0.143589149556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0713
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4909: real time    3.4913
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6325: real time    3.6596

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4378914E-03  (-0.5487555E-03)
 number of electron     896.0000140 magnetization 
 augmentation part      199.7426234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.0618  2.0618  1.6733  1.6733  1.6415  1.3977  1.3977  1.1007  1.1007  0.9758
  0.9758  0.7763  0.7763  0.8732  0.7677  0.7677  0.6263  0.6263  0.4440  0.4440
  0.6256  0.6256  0.1896  0.4586  0.4586  0.2647  0.3498  0.3498  0.3810  0.3810
  0.3177  0.3177  0.3283  0.4877  0.4016  0.4173  0.4173  0.4284  0.4284

  free energy =  -0.143592040095E+04  energy without entropy=  -0.143589190312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3536(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0788
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2772: real time    2.2777
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3402: real time    2.3847

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4464378E-04  (-0.6179093E-04)
 number of electron     896.0000140 magnetization 
 augmentation part      199.7426234 magnetization 

  free energy =  -0.143592044559E+04  energy without entropy=  -0.143589193985E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.07549-16680.86151-17536.73960   -26.89141  -418.13234  -299.46860
  Hartree  2488.98606  2941.42670  2345.64227   -23.55203  -395.93785  -231.91768
  E(xc)   -3990.04924 -3994.23121 -3991.94382     2.42019     0.69136     0.45539
  Local    2454.60572  1450.83740  2893.15293    42.79266   811.07574   531.53089
  n-local -2683.67178 -2683.67178 -2683.67178     0.00000     0.00000     0.00000
  augment  1409.06448  1409.06448  1409.06448     0.00000     0.00000     0.00000
  Kinetic 10504.39517 10509.74630 10507.02588     3.45346     7.55099     0.23189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.37655   -23.32109   -33.10111    -1.77713     5.24789     0.83189
  in kB     -15.89537   -16.56633   -23.51365    -1.26240     3.72788     0.59094
  external pressure =      -18.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.03 kB
  Total+kin.     2.839       3.790      -6.526      -3.052       2.208      -0.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.92044559 eV

  energy  without entropy=    -1435.89193985  energy(sigma->0) =    -1435.91094368
 
 d Force = 0.9400470E-01[-0.292E-01, 0.217E+00]  d Energy = 0.9390815E-01 0.965E-04
 d Force =-0.4976502E+01[-0.700E+01,-0.295E+01]  d Ewald  =-0.4977595E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.920446  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.521758 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5387: real time    0.6055
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4636.41       4590.70

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5953: real time   15.8730


--------------------------------------- Iteration   3537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7769: real time    3.7772
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9060: real time    3.9358

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1185791E+00  (-0.6006291E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7367215 magnetization 

  free energy =  -0.143603898005E+04  energy without entropy=  -0.143602091233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6729: real time    3.6732
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8391

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8448439E-02  (-0.9056422E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7359774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  1.9875  1.9738  1.9738  1.7320  1.7320  1.3726  1.1337  1.1337  1.0925  0.9539
  0.9539  0.8348  0.6763  0.6763  0.5337  0.5337  0.6407  0.6407  0.1838  0.5957
  0.5674  0.4821  0.4821  0.2629  0.2629  0.3843  0.3843  0.3087  0.3087  0.3396
  0.3396  0.4218  0.4218  0.4404  0.3977  0.3977

  free energy =  -0.143604742849E+04  energy without entropy=  -0.143602922067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0699
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4568: real time    3.4571
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5879: real time    3.6217

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4446962E-03  (-0.5459162E-03)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7363921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.0253  1.9882  1.9882  1.7310  1.7310  1.3701  1.1564  1.1564  1.0848  0.9705
  0.9705  0.8415  0.6714  0.6714  0.7169  0.7169  0.5472  0.5472  0.6458  0.1828
  0.2414  0.3009  0.3009  0.3939  0.3939  0.3288  0.3288  0.4645  0.4645  0.3425
  0.3651  0.3651  0.4927  0.4834  0.4393  0.4393  0.4044

  free energy =  -0.143604787319E+04  energy without entropy=  -0.143603005302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3537(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0686
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2131: real time    2.2134
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2773: real time    2.3098

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4143012E-04  (-0.6346380E-04)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7363921 magnetization 

  free energy =  -0.143604791462E+04  energy without entropy=  -0.143602998648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0373
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.86640-16670.37467-17540.27091   -21.98145  -415.02843  -293.89773
  Hartree  2487.74536  2946.99732  2345.96090   -17.80287  -393.63567  -225.31135
  E(xc)   -3989.76392 -3994.09369 -3991.78409     2.37551     0.74490     0.71618
  Local    2458.30679  1434.64214  2896.06418    32.60192   805.40836   518.84622
  n-local -2683.57186 -2683.57186 -2683.57186     0.00000     0.00000     0.00000
  augment  1409.03804  1409.03804  1409.03804     0.00000     0.00000     0.00000
  Kinetic 10503.37362 10510.10175 10505.66432     3.01979     7.65963     0.35022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.36984   -22.89245   -34.53089    -1.78709     5.14879     0.70355
  in kB     -16.60096   -16.26184   -24.52930    -1.26948     3.65748     0.49977
  external pressure =      -19.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.43 kB
  Total+kin.     2.177       3.958      -7.424      -3.230       2.267      -0.841


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.04791462 eV

  energy  without entropy=    -1436.02998648  energy(sigma->0) =    -1436.04193857
 
 d Force = 0.1276798E+00[ 0.417E-02, 0.251E+00]  d Energy = 0.1274690E+00 0.211E-03
 d Force =-0.4163206E+01[-0.617E+01,-0.216E+01]  d Ewald  =-0.4164236E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.047915  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.649227 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5378: real time    0.6009
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4636.12       4591.41

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5566: real time   15.8222


--------------------------------------- Iteration   3538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7710: real time    3.7714
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9011: real time    3.9323

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1517502E+00  (-0.6292478E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7286543 magnetization 

  free energy =  -0.143619962338E+04  energy without entropy=  -0.143619257843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0718
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.6371: real time    3.6375
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8048

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8453834E-02  (-0.9058056E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7272517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.0174  2.0174  2.0064  1.7368  1.7368  1.3899  1.1824  1.1824  1.0145  1.0145
  0.9260  0.9260  0.7751  0.7751  0.5286  0.5286  0.7491  0.7491  0.6581  0.6581
  0.2245  0.2245  0.4574  0.4574  0.2506  0.5116  0.5116  0.3156  0.3156  0.3817
  0.3817  0.3205  0.3205  0.4585  0.4585  0.3759  0.3759  0.4069  0.4069

  free energy =  -0.143620807721E+04  energy without entropy=  -0.143620072815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0941
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4788: real time    3.4792
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6092: real time    3.6681

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4514019E-03  (-0.5313876E-03)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7277561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  2.0668  1.8874  1.7469  1.7469  1.2721  1.2721  1.2027  1.0650  1.0650  0.9840
  0.9840  0.7444  0.7444  0.5846  0.5846  0.7101  0.5939  0.5939  0.3105  0.3105
  0.4651  0.4651  0.2739  0.2739  0.4834  0.4834  0.2732  0.2894  0.4645  0.4645
  0.3769  0.3769  0.3549  0.4022  0.4022

  free energy =  -0.143620852862E+04  energy without entropy=  -0.143620128270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3538(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0682
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2659: real time    2.2661
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3297: real time    2.3617

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4746723E-04  (-0.6083900E-04)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7277561 magnetization 

  free energy =  -0.143620857608E+04  energy without entropy=  -0.143620132679E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17235.96918-16662.98471-17541.30029   -16.52692  -411.66610  -287.46486
  Hartree  2485.58091  2950.39100  2347.91081   -12.11956  -390.71274  -218.14661
  E(xc)   -3989.44992 -3993.89385 -3991.58423     2.32930     0.80127     0.97022
  Local    2462.93421  1423.41927  2894.61648    22.06097   798.89961   504.71191
  n-local -2683.22094 -2683.22094 -2683.22094     0.00000     0.00000     0.00000
  augment  1409.03032  1409.03032  1409.03032     0.00000     0.00000     0.00000
  Kinetic 10502.14200 10510.26888 10504.14296     2.48885     7.71104     0.50912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.58408   -22.62152   -36.03636    -1.76736     5.03308     0.57979
  in kB     -17.46350   -16.06938   -25.59873    -1.25546     3.57529     0.41186
  external pressure =      -19.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.00 kB
  Total+kin.     1.362       3.978      -8.345      -3.386       2.329      -0.928


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.20857608 eV

  energy  without entropy=    -1436.20132679  energy(sigma->0) =    -1436.20615965
 
 d Force = 0.1607389E+00[ 0.364E-01, 0.285E+00]  d Energy = 0.1606615E+00 0.775E-04
 d Force =-0.3256824E+01[-0.524E+01,-0.127E+01]  d Ewald  =-0.3257745E+01 0.921E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.208576  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.809889 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5390: real time    0.6120
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4634.30       4590.70

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5722: real time   15.8886


--------------------------------------- Iteration   3539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0689
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8029: real time    3.8033
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9330: real time    3.9625

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1842746E+00  (-0.6089046E-02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7168357 magnetization 

  free energy =  -0.143639280323E+04  energy without entropy=  -0.143639511790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0697
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6118: real time    3.6122
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7502: real time    3.7778

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8029654E-02  (-0.8677139E-02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7159037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.1017  1.8897  1.7544  1.7544  1.4077  1.4077  1.1531  1.1531  1.0186  1.0186
  0.8385  0.8385  0.9548  0.6571  0.6571  0.6009  0.6009  0.6903  0.3240  0.3240
  0.4631  0.4631  0.5538  0.5538  0.5397  0.4428  0.4428  0.2534  0.2987  0.2987
  0.2953  0.3526  0.3526  0.4153  0.4153  0.3594  0.3895

  free energy =  -0.143640083289E+04  energy without entropy=  -0.143640328450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0683
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5847: real time    3.5851
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7146: real time    3.7481

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4516106E-03  (-0.5295423E-03)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7157912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  2.1086  1.8690  1.7595  1.7595  1.4343  1.4343  1.2773  1.2773  0.9219  0.9219
  0.9036  0.9036  0.8775  0.7635  0.7635  0.6988  0.5981  0.5981  0.5782  0.5782
  0.4417  0.4417  0.3268  0.3268  0.4617  0.4617  0.4925  0.2597  0.3041  0.3041
  0.2943  0.4160  0.4160  0.3623  0.3623  0.4208  0.3545  0.3721

  free energy =  -0.143640128450E+04  energy without entropy=  -0.143640358509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3539(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2055: real time    2.2057
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2765: real time    2.3029

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3117584E-04  (-0.6286240E-04)
 number of electron     896.0000305 magnetization 
 augmentation part      199.7157912 magnetization 

  free energy =  -0.143640131567E+04  energy without entropy=  -0.143640369370E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0625: real time    0.0627
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.45697-16658.72083-17539.79115   -10.50819  -408.11144  -280.03895
  Hartree  2483.45521  2951.95942  2351.07561    -6.35664  -387.53601  -210.51639
  E(xc)   -3989.11457 -3993.63172 -3991.34606     2.28034     0.86423     1.21815
  Local    2467.71081  1417.00902  2889.37561    10.95502   791.98684   489.17580
  n-local -2682.59655 -2682.59655 -2682.59655     0.00000     0.00000     0.00000
  augment  1409.04382  1409.04382  1409.04382     0.00000     0.00000     0.00000
  Kinetic 10500.68095 10510.14915 10502.42825     1.90023     7.70133     0.67464
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.90877   -22.41917   -37.44195    -1.72925     4.90494     0.51325
  in kB     -18.40450   -15.92564   -26.59720    -1.22838     3.48427     0.36459
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -1.59 kB
  Total+kin.     0.470       3.917      -9.165      -3.527       2.393      -0.968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.40131567 eV

  energy  without entropy=    -1436.40369370  energy(sigma->0) =    -1436.40210835
 
 d Force = 0.1926241E+00[ 0.681E-01, 0.317E+00]  d Energy = 0.1927396E+00-0.115E-03
 d Force =-0.2284739E+01[-0.425E+01,-0.318E+00]  d Ewald  =-0.2285530E+01 0.790E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.401316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.002628 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5208: real time    0.5866
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4635.98       4594.22

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6134: real time   15.8779


--------------------------------------- Iteration   3540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0694
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7927: real time    3.7931
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9219: real time    3.9527

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2149182E+00  (-0.5885119E-02)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7037645 magnetization 

  free energy =  -0.143661620270E+04  energy without entropy=  -0.143662578505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0683
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6020: real time    3.6024
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7385: real time    3.7651

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7448795E-02  (-0.8108620E-02)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7008749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  2.0359  1.9434  1.9434  1.4546  1.4546  1.3737  1.3737  1.0294  1.0294  0.8616
  0.8616  0.8556  0.8556  0.6418  0.6418  0.5077  0.5077  0.4294  0.4294  0.5402
  0.5402  0.5371  0.5371  0.3254  0.3254  0.2562  0.2876  0.2876  0.3394  0.3394
  0.4243  0.4243  0.3594  0.3970  0.3970

  free energy =  -0.143662365150E+04  energy without entropy=  -0.143663315763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4994: real time    3.4998
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6357: real time    3.6624

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4177451E-03  (-0.5030421E-03)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7017344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7575
  2.0501  1.9581  1.9581  1.4800  1.4800  1.3381  1.3381  1.0649  1.0649  1.0892
  0.8270  0.8270  0.7988  0.6628  0.6628  0.4063  0.4063  0.6261  0.6261  0.5130
  0.5130  0.4884  0.4884  0.4026  0.4026  0.3214  0.3214  0.2440  0.2621  0.3163
  0.3163  0.4344  0.4344  0.3678  0.3678  0.4109

  free energy =  -0.143662406924E+04  energy without entropy=  -0.143663367584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3540(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2108: real time    2.2111
       DOS:  cpu time    0.0019: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time    2.2737: real time    2.3209

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3522637E-04  (-0.5949755E-04)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7017344 magnetization 

  free energy =  -0.143662410447E+04  energy without entropy=  -0.143663360013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.39436-16657.55291-17535.74587    -3.92300  -404.43428  -271.50991
  Hartree  2481.07608  2951.80661  2355.60380    -0.57634  -384.04856  -202.36350
  E(xc)   -3988.76575 -3993.31955 -3991.08086     2.23015     0.93532     1.45356
  Local    2472.95472  1415.21824  2880.14762    -0.67111   784.69952   472.06405
  n-local -2681.68346 -2681.68346 -2681.68346     0.00000     0.00000     0.00000
  augment  1409.05427  1409.05427  1409.05427     0.00000     0.00000     0.00000
  Kinetic 10498.98322 10509.71244 10500.54016     1.29453     7.62897     0.84154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.40676   -22.39584   -38.79582    -1.64576     4.78096     0.48574
  in kB     -19.46862   -15.90907   -27.55893    -1.16908     3.39620     0.34505
  external pressure =      -20.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.25 kB
  Total+kin.    -0.547       3.702      -9.919      -3.629       2.468      -0.974


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62410447 eV

  energy  without entropy=    -1436.63360013  energy(sigma->0) =    -1436.62726969
 
 d Force = 0.2228812E+00[ 0.980E-01, 0.348E+00]  d Energy = 0.2227888E+00 0.924E-04
 d Force =-0.1274928E+01[-0.323E+01, 0.681E+00]  d Ewald  =-0.1275606E+01 0.678E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.624104  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.225417 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5433: real time    0.7595
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36885.52 KBytes
  max/ min on nodes  :       4637.53       4594.64

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5306: real time   15.9823


--------------------------------------- Iteration   3541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0772
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7935: real time    3.7939
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9225: real time    3.9614

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2420824E+00  (-0.6666224E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6860681 magnetization 

  free energy =  -0.143686615168E+04  energy without entropy=  -0.143687945671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6051: real time    3.6054
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7400: real time    3.7712

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7894570E-02  (-0.8596954E-02)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6826396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.0986  1.9356  1.9356  1.5635  1.5635  1.3060  1.2658  1.2658  1.0252  1.0252
  1.0933  1.0933  0.7704  0.7704  0.6795  0.6795  0.4833  0.4833  0.5812  0.5812
  0.4618  0.4618  0.4865  0.4865  0.2307  0.3397  0.3397  0.2625  0.4823  0.4823
  0.3450  0.3450  0.4031  0.4031  0.3603  0.3603  0.4136  0.4136

  free energy =  -0.143687404625E+04  energy without entropy=  -0.143688726949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0827
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.4896: real time    3.4899
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6185: real time    3.6688

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3904518E-03  (-0.5304503E-03)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6847972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.0974  1.9551  1.9551  1.5826  1.5826  1.3710  1.1318  1.1318  1.2472  1.2472
  1.1018  1.1018  0.7042  0.7042  0.7218  0.7218  0.5243  0.5243  0.3865  0.3865
  0.2182  0.4678  0.4678  0.5266  0.5266  0.3279  0.3279  0.2679  0.5682  0.5236
  0.5236  0.3412  0.3412  0.4866  0.3712  0.3712  0.4225  0.3795  0.3940

  free energy =  -0.143687443670E+04  energy without entropy=  -0.143688775932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3541(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0826
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    2.2880: real time    2.2883
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3592: real time    2.3986

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3286963E-04  (-0.6392965E-04)
 number of electron     896.0000338 magnetization 
 augmentation part      199.6847972 magnetization 

  free energy =  -0.143687446957E+04  energy without entropy=  -0.143688784125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.83551-16659.39561-17529.20547     3.21311  -400.70603  -261.79416
  Hartree  2478.30858  2949.71400  2361.30249     5.21096  -380.29280  -193.71797
  E(xc)   -3988.39877 -3992.95432 -3990.78531     2.17370     1.01783     1.67261
  Local    2478.89339  1418.19931  2867.14428   -12.85011   777.13044   453.32808
  n-local -2680.51790 -2680.51790 -2680.51790     0.00000     0.00000     0.00000
  augment  1409.07954  1409.07954  1409.07954     0.00000     0.00000     0.00000
  Kinetic 10497.09386 10509.01990 10498.56442     0.71974     7.50059     1.00015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.00828   -22.48656   -40.04943    -1.53260     4.65003     0.48871
  in kB     -20.60627   -15.97351   -28.44944    -1.08869     3.30319     0.34716
  external pressure =      -21.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.95 kB
  Total+kin.    -1.645       3.386     -10.577      -3.702       2.544      -0.952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.87446957 eV

  energy  without entropy=    -1436.88784125  energy(sigma->0) =    -1436.87892680
 
 d Force = 0.2504855E+00[ 0.125E+00, 0.376E+00]  d Energy = 0.2503651E+00 0.120E-03
 d Force =-0.2559669E+00[-0.221E+01, 0.169E+01]  d Ewald  =-0.2565212E+00 0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1410


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.874470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.475782 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5470: real time    0.6715
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4635.14       4591.12

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6048: real time   16.0250


--------------------------------------- Iteration   3542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0718
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7413: real time    3.7417
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.9044

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2663569E+00  (-0.6861395E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6671405 magnetization 

  free energy =  -0.143714079363E+04  energy without entropy=  -0.143715418668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0693
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6229: real time    3.6233
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.7873

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7982917E-02  (-0.8732725E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6644970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.0017  2.0017  1.8586  1.5782  1.4371  1.4371  1.2087  1.2087  1.2677  1.0569
  1.0569  0.8269  0.6643  0.6643  0.6603  0.6603  0.4349  0.4349  0.4998  0.4998
  0.5323  0.5323  0.5628  0.5628  0.3312  0.3312  0.4990  0.2619  0.2738  0.2738
  0.3182  0.4163  0.3528  0.3528  0.3776  0.3776

  free energy =  -0.143714877655E+04  energy without entropy=  -0.143716224823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0695
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4411: real time    3.4415
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5794: real time    3.6068

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4104884E-03  (-0.5440651E-03)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6645878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  1.9733  1.9733  1.7911  1.6335  1.6335  1.3175  1.3175  1.1956  1.1956  1.0365
  1.0365  0.6895  0.6895  0.7713  0.7713  0.7217  0.7217  0.5645  0.5645  0.5013
  0.5013  0.4345  0.4345  0.2349  0.3464  0.3464  0.2997  0.2997  0.2978  0.2978
  0.4657  0.4657  0.3964  0.3964  0.4411  0.3801  0.4012

  free energy =  -0.143714918704E+04  energy without entropy=  -0.143716241841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3542(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0684
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2688: real time    2.2690
       DOS:  cpu time    0.0020: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3417: real time    2.3663

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3719769E-04  (-0.6804238E-04)
 number of electron     896.0000322 magnetization 
 augmentation part      199.6645878 magnetization 

  free energy =  -0.143714922423E+04  energy without entropy=  -0.143716255589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2055: real time    0.2055
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.82450-16664.10973-17520.24710    10.86668  -397.00005  -250.84279
  Hartree  2475.01328  2945.67461  2368.08863    11.03076  -376.28373  -184.27096
  E(xc)   -3988.01972 -3992.54406 -3990.46473     2.10957     1.10912     1.87660
  Local    2485.66489  1425.74864  2850.45403   -25.60132   769.35284   432.60401
  n-local -2679.14680 -2679.14680 -2679.14680     0.00000     0.00000     0.00000
  augment  1409.10523  1409.10523  1409.10523     0.00000     0.00000     0.00000
  Kinetic 10495.05114 10508.10891 10496.53011     0.22223     7.33257     1.13079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.78796   -22.79467   -41.31210    -1.37209     4.51075     0.49765
  in kB     -21.87048   -16.19238   -29.34639    -0.97467     3.20425     0.35351
  external pressure =      -22.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.73 kB
  Total+kin.    -2.878       2.901     -11.221      -3.732       2.617      -0.919


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.14922423 eV

  energy  without entropy=    -1437.16255589  energy(sigma->0) =    -1437.15366812
 
 d Force = 0.2748777E+00[ 0.149E+00, 0.401E+00]  d Energy = 0.2747547E+00 0.123E-03
 d Force = 0.7446906E+00[-0.120E+01, 0.269E+01]  d Ewald  = 0.7442573E+00 0.433E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.149224  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.750537 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5425: real time    0.6573
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4631.91       4590.70

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5351: real time   15.8428


--------------------------------------- Iteration   3543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.7450: real time    3.7456
       DOS:  cpu time    0.0022: real time    0.0041
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8766: real time    3.9076

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2876660E+00  (-0.5850764E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6463946 magnetization 

  free energy =  -0.143743685307E+04  energy without entropy=  -0.143744726036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0699
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6493: real time    3.6496
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7815: real time    3.8174

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7271882E-02  (-0.7995246E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6452035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1455  1.9103  1.6678  1.6678  1.6087  1.6087  1.3707  1.3707  1.0755  1.0755
  1.0989  0.9041  0.9041  0.7075  0.7075  0.7259  0.5866  0.5866  0.6610  0.2117
  0.4627  0.4627  0.5018  0.5018  0.3297  0.3297  0.5018  0.5018  0.3041  0.3041
  0.5013  0.3060  0.3232  0.4104  0.4104  0.4371  0.4148  0.3836  0.3863

  free energy =  -0.143744412495E+04  energy without entropy=  -0.143745455590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0915
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.4682: real time    3.4692
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6103: real time    3.6553

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3790643E-03  (-0.4825555E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6445964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.2016  2.1039  1.7242  1.5845  1.5845  1.2746  1.1736  1.1736  1.0192  1.0192
  0.9437  0.7910  0.7910  0.6706  0.6706  0.6256  0.6256  0.4196  0.4196  0.5395
  0.5395  0.2615  0.2615  0.3700  0.3700  0.4346  0.4346  0.4732  0.4732  0.3329
  0.3329  0.3346  0.3716  0.3716  0.4080

  free energy =  -0.143744450401E+04  energy without entropy=  -0.143745488500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3543(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0676
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1969: real time    2.1972
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2696: real time    2.2927

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3896999E-04  (-0.5624050E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      199.6445964 magnetization 

  free energy =  -0.143744454298E+04  energy without entropy=  -0.143745495180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17258.39261-16671.50575-17508.98536    18.98601  -393.38840  -238.64202
  Hartree  2471.52629  2940.13327  2376.16148    16.77650  -372.21765  -174.35903
  E(xc)   -3987.63043 -3992.09371 -3990.12203     2.03852     1.21001     2.06718
  Local    2493.18284  1437.46953  2830.22692   -38.79902   761.60488   410.26320
  n-local -2677.60209 -2677.60209 -2677.60209     0.00000     0.00000     0.00000
  augment  1409.15772  1409.15772  1409.15772     0.00000     0.00000     0.00000
  Kinetic 10492.81032 10506.93918 10494.43499    -0.16925     7.14476     1.22126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.57943   -23.13332   -42.35985    -1.16724     4.35361     0.55059
  in kB     -23.14306   -16.43294   -30.09067    -0.82916     3.09262     0.39111
  external pressure =      -23.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -4.48 kB
  Total+kin.    -4.131       2.387     -11.696      -3.717       2.676      -0.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.44454298 eV

  energy  without entropy=    -1437.45495180  energy(sigma->0) =    -1437.44801259
 
 d Force = 0.2957277E+00[ 0.170E+00, 0.421E+00]  d Energy = 0.2953188E+00 0.409E-03
 d Force = 0.1702437E+01[-0.250E+00, 0.366E+01]  d Ewald  = 0.1702076E+01 0.361E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1061


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.444543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.045856 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5434: real time    0.6969
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4633.45       4591.27

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5086: real time   15.8775


--------------------------------------- Iteration   3544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0675
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7071: real time    3.7076
       DOS:  cpu time    0.0020: real time    0.0042
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.8681

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3044561E+00  (-0.5936157E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6260153 magnetization 

  free energy =  -0.143774896008E+04  energy without entropy=  -0.143775465597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0974
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6244: real time    3.6247
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8211

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7042232E-02  (-0.7719335E-02)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6226725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.1439  2.1439  1.6846  1.6846  1.6943  1.2541  1.2541  1.1767  1.1767  1.0348
  1.0348  0.9588  0.5850  0.5850  0.7019  0.7019  0.7041  0.6010  0.6010  0.4460
  0.4460  0.2995  0.2995  0.4706  0.4706  0.2654  0.2654  0.4724  0.4724  0.4808
  0.3497  0.3497  0.3878  0.3878  0.4295  0.3769  0.3409

  free energy =  -0.143775600231E+04  energy without entropy=  -0.143776168112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5106: real time    3.5109
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6473: real time    3.6682

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3413260E-03  (-0.4780647E-03)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6229223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.1287  2.1287  1.8716  1.6777  1.6777  1.2568  1.2568  1.1741  1.1741  1.0825
  1.0825  0.8674  0.7872  0.5667  0.5667  0.6437  0.6437  0.6622  0.6622  0.5210
  0.5210  0.4438  0.4438  0.2909  0.2909  0.2661  0.2661  0.4999  0.4999  0.3527
  0.3527  0.4458  0.4458  0.3858  0.3858  0.3384  0.3805  0.4254

  free energy =  -0.143775634364E+04  energy without entropy=  -0.143776193893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3544(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0641
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1693: real time    2.1696
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2406: real time    2.2611

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2494152E-04  (-0.5301635E-04)
 number of electron     896.0000030 magnetization 
 augmentation part      199.6229223 magnetization 

  free energy =  -0.143775636858E+04  energy without entropy=  -0.143776215371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.56117-16681.35290-17495.56618    27.50198  -389.94187  -225.21524
  Hartree  2467.26982  2933.02737  2385.25970    22.55419  -367.92189  -163.87632
  E(xc)   -3987.23975 -3991.61388 -3989.76575     1.96114     1.32067     2.23643
  Local    2501.92357  1453.02323  2806.63195   -52.47830   753.76361   386.16247
  n-local -2675.93301 -2675.93301 -2675.93301     0.00000     0.00000     0.00000
  augment  1409.21591  1409.21591  1409.21591     0.00000     0.00000     0.00000
  Kinetic 10490.51001 10505.60786 10492.37317    -0.44250     6.95879     1.29366
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.44610   -23.65690   -43.41568    -0.90349     4.17930     0.60099
  in kB     -24.46907   -16.80487   -30.84068    -0.64180     2.96880     0.42692
  external pressure =      -24.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.29 kB
  Total+kin.    -5.451       1.742     -12.166      -3.646       2.719      -0.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.75636858 eV

  energy  without entropy=    -1437.76215371  energy(sigma->0) =    -1437.75829696
 
 d Force = 0.3124510E+00[ 0.186E+00, 0.439E+00]  d Energy = 0.3118256E+00 0.625E-03
 d Force = 0.2596492E+01[ 0.637E+00, 0.456E+01]  d Ewald  = 0.2596179E+01 0.313E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1584


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.756369  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.357681 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5346: real time    0.7524
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4631.06       4588.31

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4615: real time   15.9155


--------------------------------------- Iteration   3545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7486: real time    3.7490
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8759: real time    3.9032

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3156716E+00  (-0.6305601E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6028658 magnetization 

  free energy =  -0.143807201525E+04  energy without entropy=  -0.143807330110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0687
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6168: real time    3.6172
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7577: real time    3.7800

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7368870E-02  (-0.8043247E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.5990398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.1879  2.1879  2.1203  1.4478  1.0443  1.0443  1.0877  1.0877  0.9902  0.9902
  1.0619  1.0619  0.9096  0.6037  0.6037  0.6541  0.6541  0.4874  0.4874  0.6384
  0.4633  0.4633  0.2385  0.3319  0.3319  0.4839  0.4839  0.3104  0.3253  0.3253
  0.4185  0.4185  0.4076  0.3743  0.3743

  free energy =  -0.143807938412E+04  energy without entropy=  -0.143808064821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0678
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4022: real time    3.4027
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5397: real time    3.5646

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3574457E-03  (-0.4682200E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.5998844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  2.1858  2.1858  2.1288  1.4476  1.1842  1.1842  1.1277  1.1277  0.9993  0.9993
  0.9470  0.9470  0.8070  0.5900  0.5900  0.5346  0.5346  0.6523  0.6523  0.6483
  0.5061  0.5061  0.3701  0.3701  0.2452  0.3041  0.3041  0.3171  0.3171  0.3930
  0.3930  0.3737  0.4075  0.3893  0.4838  0.4771

  free energy =  -0.143807974157E+04  energy without entropy=  -0.143808105160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3545(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0624
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1740: real time    2.1742
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2443: real time    2.2645

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3408996E-04  (-0.5091574E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.5998844 magnetization 

  free energy =  -0.143807977566E+04  energy without entropy=  -0.143808107092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5538: real time    0.5541
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.34062-16693.38446-17480.16301    36.33067  -386.72583  -210.62407
  Hartree  2462.87468  2924.78103  2395.15634    28.27844  -363.74263  -152.97720
  E(xc)   -3986.85235 -3991.11638 -3989.40370     1.87881     1.44219     2.39088
  Local    2511.42282  1471.86651  2780.25136   -66.46968   746.27390   360.57633
  n-local -2674.17085 -2674.17085 -2674.17085     0.00000     0.00000     0.00000
  augment  1409.29043  1409.29043  1409.29043     0.00000     0.00000     0.00000
  Kinetic 10488.13896 10504.11298 10490.35171    -0.60460     6.77589     1.31124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.26839   -24.25219   -44.31919    -0.58635     4.02352     0.67718
  in kB     -25.76355   -17.22775   -31.48250    -0.41652     2.85814     0.48104
  external pressure =      -24.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.08 kB
  Total+kin.    -6.754       1.050     -12.522      -3.520       2.769      -0.672


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07977566 eV

  energy  without entropy=    -1438.08107092  energy(sigma->0) =    -1438.08020741
 
 d Force = 0.3240396E+00[ 0.197E+00, 0.451E+00]  d Energy = 0.3234071E+00 0.632E-03
 d Force = 0.3408384E+01[ 0.144E+01, 0.538E+01]  d Ewald  = 0.3408071E+01 0.313E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.079776  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.681088 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5278: real time    0.5922
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4635.14       4588.73

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.3571: real time   15.6032


--------------------------------------- Iteration   3546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0629
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7598: real time    3.7602
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8878: real time    3.9145

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3207444E+00  (-0.7568516E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.5822395 magnetization 

  free energy =  -0.143840048601E+04  energy without entropy=  -0.143839896822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0681
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5998: real time    3.6002
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7376: real time    3.7624

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8350007E-02  (-0.9029333E-02)
 number of electron     895.9999881 magnetization 
 augmentation part      199.5786898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.2074  2.2074  2.1252  1.3338  1.2400  1.2400  1.2048  1.2048  0.9933  0.9933
  0.9319  0.9319  0.7451  0.7451  0.8383  0.6157  0.6157  0.7253  0.4675  0.4675
  0.4550  0.4550  0.5600  0.5600  0.2232  0.5170  0.5170  0.3065  0.3065  0.3060
  0.3060  0.3957  0.3957  0.4182  0.3687  0.3687  0.3722  0.3722

  free energy =  -0.143840883602E+04  energy without entropy=  -0.143840745088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4081: real time    3.4084
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5460: real time    3.5660

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3726816E-03  (-0.5334500E-03)
 number of electron     895.9999881 magnetization 
 augmentation part      199.5784719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7626
  2.2171  2.2171  2.0811  1.3079  1.3079  1.2269  1.2269  1.0289  1.0289  1.1177
  1.1177  0.7788  0.7788  0.8271  0.8271  0.7567  0.6359  0.6359  0.6436  0.4864
  0.4864  0.5652  0.5652  0.3852  0.3852  0.4549  0.4549  0.2233  0.3121  0.3121
  0.2690  0.4347  0.4347  0.3286  0.3715  0.3715  0.3627  0.3627  0.4135

  free energy =  -0.143840920870E+04  energy without entropy=  -0.143840773464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3546(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0743
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2582: real time    2.2585
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3364: real time    2.3608

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3318089E-04  (-0.5948511E-04)
 number of electron     895.9999881 magnetization 
 augmentation part      199.5784719 magnetization 

  free energy =  -0.143840924188E+04  energy without entropy=  -0.143840776573E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.2021: real time    0.2022
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.72933-16707.30865-17462.97408    45.37689  -383.80129  -194.96499
  Hartree  2457.84208  2915.46810  2406.09862    33.90654  -359.48868  -141.64221
  E(xc)   -3986.47609 -3990.60398 -3989.03634     1.79547     1.57156     2.52888
  Local    2522.19740  1493.65935  2751.00859   -80.61877   738.94298   333.53263
  n-local -2672.38135 -2672.38135 -2672.38135     0.00000     0.00000     0.00000
  augment  1409.37796  1409.37796  1409.37796     0.00000     0.00000     0.00000
  Kinetic 10485.77562 10502.50437 10488.39963    -0.67713     6.59318     1.26690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.02518   -24.91569   -45.13846    -0.21699     3.81776     0.72120
  in kB     -27.01150   -17.69907   -32.06448    -0.15414     2.71198     0.51231
  external pressure =      -25.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.84 kB
  Total+kin.    -8.024       0.321     -12.818      -3.341       2.776      -0.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.40924188 eV

  energy  without entropy=    -1438.40776573  energy(sigma->0) =    -1438.40874983
 
 d Force = 0.3298272E+00[ 0.202E+00, 0.457E+00]  d Energy = 0.3294662E+00 0.361E-03
 d Force = 0.4124149E+01[ 0.214E+01, 0.610E+01]  d Ewald  = 0.4123837E+01 0.312E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.409242  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.010554 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5230: real time    0.5861
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4633.88       4589.02

    ORTHCH:  cpu time    0.2619: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.4546: real time   15.6807


--------------------------------------- Iteration   3547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0729
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.7463: real time    3.7467
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8737: real time    3.9101

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3205811E+00  (-0.7092181E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5605981 magnetization 

  free energy =  -0.143872978979E+04  energy without entropy=  -0.143872831882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0670
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6139: real time    3.6143
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0069: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7759

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7832980E-02  (-0.8462257E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5571707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.1588  2.1588  2.0173  1.4380  1.4105  1.4105  1.1406  1.1406  1.0323  1.0323
  0.6423  0.6423  0.7014  0.7014  0.7398  0.7398  0.5226  0.5226  0.4362  0.4362
  0.6039  0.5278  0.5278  0.2300  0.3854  0.3854  0.4742  0.4742  0.2997  0.2997
  0.3371  0.3371  0.4406  0.3982  0.3982  0.3744

  free energy =  -0.143873762277E+04  energy without entropy=  -0.143873590093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0735
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3764: real time    3.3769
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5123: real time    3.5452

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3720277E-03  (-0.4979557E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5573503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.1491  2.1491  2.0165  1.5746  1.4628  1.4628  1.1161  1.1161  1.0467  1.0467
  0.6891  0.6891  0.7465  0.7465  0.7484  0.7484  0.5343  0.5343  0.5993  0.5993
  0.4289  0.4289  0.2387  0.3126  0.3126  0.4733  0.4733  0.5102  0.5102  0.3100
  0.3100  0.4317  0.4317  0.3427  0.3648  0.3939  0.3939

  free energy =  -0.143873799480E+04  energy without entropy=  -0.143873625085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3547(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2153: real time    2.2155
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2887: real time    2.3103

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2638979E-04  (-0.6318215E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5573503 magnetization 

  free energy =  -0.143873802119E+04  energy without entropy=  -0.143873631150E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17286.71467-16722.81414-17444.21702    54.53695  -381.21931  -178.36692
  Hartree  2452.52025  2905.02399  2417.51651    39.31648  -355.48519  -129.97471
  E(xc)   -3986.11220 -3990.08334 -3988.66703     1.71379     1.70936     2.64874
  Local    2533.86652  1518.14685  2719.67957   -94.65542   732.18046   305.23319
  n-local -2670.66842 -2670.66842 -2670.66842     0.00000     0.00000     0.00000
  augment  1409.49354  1409.49354  1409.49354     0.00000     0.00000     0.00000
  Kinetic 10483.50490 10500.85646 10486.58104    -0.70270     6.41463     1.15742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.74155   -25.67654   -45.91328     0.20911     3.59995     0.69772
  in kB     -28.23074   -18.23954   -32.61488     0.14854     2.55725     0.49563
  external pressure =      -26.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -7.61 kB
  Total+kin.    -9.279      -0.463     -13.088      -3.102       2.764      -0.543


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.73802119 eV

  energy  without entropy=    -1438.73631150  energy(sigma->0) =    -1438.73745129
 
 d Force = 0.3290399E+00[ 0.201E+00, 0.458E+00]  d Energy = 0.3287793E+00 0.261E-03
 d Force = 0.4734569E+01[ 0.274E+01, 0.673E+01]  d Ewald  = 0.4734206E+01 0.363E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1161


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.738021  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.339334 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5318: real time    0.5985
    FEWALD:  cpu time    0.0089: real time    0.0094

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4629.80       4587.05

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3726: real time   15.6984


--------------------------------------- Iteration   3548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0728
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7630: real time    3.7634
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8900: real time    3.9265

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3130221E+00  (-0.6897503E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.5394010 magnetization 

  free energy =  -0.143905101692E+04  energy without entropy=  -0.143905100229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0638
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6429: real time    3.6434
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8026

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7775559E-02  (-0.8537467E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.5358506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.1206  2.1206  2.0140  1.8716  1.4809  1.4809  1.1864  1.1864  1.0326  1.0326
  0.8092  0.8092  0.7833  0.7833  0.5511  0.5511  0.7563  0.7148  0.7148  0.4240
  0.4240  0.2496  0.2924  0.2924  0.5289  0.5289  0.5289  0.5289  0.5139  0.5139
  0.3573  0.3573  0.3179  0.4098  0.4098  0.3710  0.3710  0.3972  0.3972

  free energy =  -0.143905879248E+04  energy without entropy=  -0.143905928211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0642
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5551: real time    3.5555
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6929: real time    3.7151

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3542409E-03  (-0.5182980E-03)
 number of electron     895.9999920 magnetization 
 augmentation part      199.5349739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1878  2.1878  1.8228  1.4316  1.4316  1.3708  1.3708  1.1251  1.1251  0.8808
  0.8808  0.8055  0.8055  0.4477  0.4477  0.6098  0.6098  0.4667  0.4667  0.5748
  0.5748  0.5893  0.2807  0.2807  0.2557  0.3962  0.3962  0.4445  0.4445  0.3477
  0.3477  0.3938  0.3938  0.3311  0.3532

  free energy =  -0.143905914672E+04  energy without entropy=  -0.143905963995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3548(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4009: real time    2.4012
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4741: real time    2.5060

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.2584435E-04  (-0.8331296E-04)
 number of electron     895.9999920 magnetization 
 augmentation part      199.5349739 magnetization 

  free energy =  -0.143905912087E+04  energy without entropy=  -0.143905985421E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.27828-16739.58042-17424.12323    63.70029  -379.02173  -160.98606
  Hartree  2446.45064  2893.90147  2430.05124    44.41652  -351.67230  -117.82605
  E(xc)   -3985.78079 -3989.57934 -3988.31720     1.63770     1.85273     2.75694
  Local    2546.94862  1544.57354  2685.88569  -108.40094   725.97673   275.72169
  n-local -2668.98861 -2668.98861 -2668.98861     0.00000     0.00000     0.00000
  augment  1409.59813  1409.59813  1409.59813     0.00000     0.00000     0.00000
  Kinetic 10481.32058 10499.12490 10484.86747    -0.69859     6.21452     0.94496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.36120   -26.58180   -46.65799     0.65497     3.34996     0.61148
  in kB     -29.38127   -18.88260   -33.14388     0.46526     2.37967     0.43437
  external pressure =      -27.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -8.39 kB
  Total+kin.   -10.477      -1.333     -13.346      -2.830       2.719      -0.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.05912087 eV

  energy  without entropy=    -1439.05985421  energy(sigma->0) =    -1439.05936532
 
 d Force = 0.3213156E+00[ 0.192E+00, 0.451E+00]  d Energy = 0.3210997E+00 0.216E-03
 d Force = 0.5236480E+01[ 0.323E+01, 0.724E+01]  d Ewald  = 0.5236083E+01 0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.059121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.660433 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5347: real time    0.5995
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4630.36       4587.89

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.7901: real time   16.0381


--------------------------------------- Iteration   3549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0637
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    3.7792: real time    3.7796
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9068: real time    3.9335

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2970667E+00  (-0.7485798E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.5189199 magnetization 

  free energy =  -0.143935621344E+04  energy without entropy=  -0.143936057683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0750
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5862: real time    3.5866
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7263: real time    3.7560

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8463662E-02  (-0.9181286E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.5140420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.2103  2.2103  1.8294  1.5074  1.5074  1.5164  1.5164  1.1407  1.1407  0.8730
  0.8730  0.8787  0.8787  0.6333  0.6333  0.4752  0.4752  0.6109  0.6109  0.5768
  0.5768  0.4328  0.4328  0.5192  0.2820  0.2820  0.4497  0.4497  0.3874  0.3874
  0.3329  0.3329  0.3179  0.3933  0.3933  0.3479  0.3627

  free energy =  -0.143936467710E+04  energy without entropy=  -0.143936915327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0771
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5508: real time    3.5511
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6900: real time    3.7235

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2641771E-03  (-0.6313356E-03)
 number of electron     895.9999872 magnetization 
 augmentation part      199.5141069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.2101  2.2101  1.8695  1.5226  1.5226  1.5064  1.2993  1.1082  1.1082  1.0282
  1.0282  0.8448  0.8448  0.8395  0.6564  0.6564  0.5878  0.5878  0.4431  0.4431
  0.4969  0.4969  0.5686  0.3368  0.3368  0.4341  0.4341  0.2829  0.2829  0.4579
  0.4579  0.3389  0.3389  0.3402  0.3647  0.3647  0.3955  0.3861

  free energy =  -0.143936494127E+04  energy without entropy=  -0.143936956840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3549(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0633: real time    0.1168
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.4530: real time    2.4532
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5445: real time    2.5989

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5732909E-05  (-0.8042295E-04)
 number of electron     895.9999872 magnetization 
 augmentation part      199.5141069 magnetization 

  free energy =  -0.143936494701E+04  energy without entropy=  -0.143936956267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.39220-16757.28318-17402.93323    72.75273  -377.24134  -143.00154
  Hartree  2440.25800  2881.75433  2442.83018    49.78165  -348.13637  -105.39480
  E(xc)   -3985.50250 -3989.11707 -3987.99802     1.56952     2.00256     2.85343
  Local    2560.70531  1572.99124  2650.69592  -122.37898   720.45329   245.30253
  n-local -2667.39044 -2667.39044 -2667.39044     0.00000     0.00000     0.00000
  augment  1409.63590  1409.63590  1409.63590     0.00000     0.00000     0.00000
  Kinetic 10479.28685 10497.44518 10483.28850    -0.68121     5.96773     0.62641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.03058   -27.59552   -47.50267     1.04372     3.04586     0.38603
  in kB     -30.56712   -19.60271   -33.74391     0.74141     2.16365     0.27422
  external pressure =      -27.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -9.22 kB
  Total+kin.   -11.721      -2.263     -13.688      -2.580       2.623      -0.631


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36494701 eV

  energy  without entropy=    -1439.36956267  energy(sigma->0) =    -1439.36648556
 
 d Force = 0.3063016E+00[ 0.175E+00, 0.437E+00]  d Energy = 0.3058261E+00 0.475E-03
 d Force = 0.5627239E+01[ 0.361E+01, 0.765E+01]  d Ewald  = 0.5626783E+01 0.456E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.364947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.966260 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5394: real time    0.6054
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4628.67       4589.72

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.8249: real time   16.1238


--------------------------------------- Iteration   3550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0619
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7954: real time    3.7957
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9228: real time    3.9485

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2743475E+00  (-0.8348057E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.4996877 magnetization 

  free energy =  -0.143963928875E+04  energy without entropy=  -0.143964803028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0625
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5827: real time    3.5832
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7207: real time    3.7412

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9036374E-02  (-0.1024630E-01)
 number of electron     895.9999821 magnetization 
 augmentation part      199.4963281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2850  2.1839  2.1839  1.6283  1.6283  1.4491  1.4491  1.0550  0.9336  0.9336
  0.8779  0.8779  0.6817  0.6817  0.6920  0.6920  0.4585  0.4585  0.5652  0.4068
  0.4068  0.4737  0.4737  0.5017  0.2474  0.2951  0.2951  0.3743  0.3743  0.4065
  0.4065  0.3246  0.3246  0.3544  0.3544

  free energy =  -0.143964832512E+04  energy without entropy=  -0.143965717803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5606: real time    3.5609
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6969: real time    3.7179

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3675631E-03  (-0.7074860E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.4975041 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.2329  2.2065  2.2065  1.7250  1.7250  1.4264  1.4264  1.0551  0.9648  0.9648
  0.8512  0.8512  0.7728  0.7728  0.6475  0.6475  0.6025  0.4577  0.4577  0.3900
  0.3900  0.4882  0.4882  0.4617  0.4617  0.2716  0.2716  0.3373  0.3373  0.4489
  0.2867  0.3088  0.3811  0.3811  0.3512  0.3512

  free energy =  -0.143964869269E+04  energy without entropy=  -0.143965738858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3550(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0637
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.4984: real time    2.4986
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5709: real time    2.5905

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.1309582E-04  (-0.8833590E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.4975041 magnetization 

  free energy =  -0.143964870578E+04  energy without entropy=  -0.143965751614E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5679: real time    0.5682
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17314.01814-16775.60431-17380.89491    81.58140  -375.89796  -124.60931
  Hartree  2434.13319  2869.50153  2455.85083    54.48893  -344.72537   -92.94716
  E(xc)   -3985.24983 -3988.66579 -3987.68501     1.50746     2.15561     2.94018
  Local    2575.12086  1602.29158  2614.57055  -135.45626   715.48786   214.50580
  n-local -2665.92534 -2665.92534 -2665.92534     0.00000     0.00000     0.00000
  augment  1409.71824  1409.71824  1409.71824     0.00000     0.00000     0.00000
  Kinetic 10477.46125 10495.79390 10481.91318    -0.67542     5.67069     0.21289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.39124   -28.52167   -48.08393     1.44610     2.69082     0.10240
  in kB     -31.53368   -20.26060   -34.15682     1.02725     1.91145     0.07274
  external pressure =      -28.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -9.91 kB
  Total+kin.   -12.752      -3.111     -13.860      -2.300       2.478      -0.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.64870578 eV

  energy  without entropy=    -1439.65751614  energy(sigma->0) =    -1439.65164257
 
 d Force = 0.2844433E+00[ 0.153E+00, 0.416E+00]  d Energy = 0.2837588E+00 0.685E-03
 d Force = 0.5909574E+01[ 0.388E+01, 0.794E+01]  d Ewald  = 0.5909059E+01 0.515E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.648706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.250018 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5226: real time    0.5890
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36885.80 KBytes
  max/ min on nodes  :       4627.55       4592.39

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.8661: real time   16.0905


--------------------------------------- Iteration   3551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0714
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8082: real time    3.8086
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9383: real time    3.9704

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2456318E+00  (-0.8342426E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.4864013 magnetization 

  free energy =  -0.143989432450E+04  energy without entropy=  -0.143990571569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0693
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6215: real time    3.6218
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7521: real time    3.7862

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9780529E-02  (-0.1068210E-01)
 number of electron     895.9999810 magnetization 
 augmentation part      199.4786777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2209  2.2209  2.2293  1.7438  1.7438  1.5043  1.5043  1.1544  1.1544  0.9650
  0.8195  0.8195  0.8871  0.8871  0.7340  0.7340  0.5899  0.5899  0.4563  0.4563
  0.6178  0.5801  0.3711  0.3711  0.4559  0.4559  0.2380  0.3018  0.3018  0.3134
  0.3134  0.3676  0.3676  0.4030  0.4030  0.3553  0.3553  0.3774

  free energy =  -0.143990410502E+04  energy without entropy=  -0.143991565827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4902: real time    3.4906
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6287: real time    3.6528

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4805752E-03  (-0.6295057E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.4809933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.2486  2.2486  2.2566  1.7350  1.7350  1.4838  1.4838  1.2247  1.2247  1.0031
  0.8125  0.8125  0.8703  0.8703  0.7560  0.7560  0.6754  0.5610  0.5610  0.4667
  0.4667  0.2251  0.4053  0.4053  0.4424  0.4424  0.2949  0.2949  0.4916  0.4916
  0.3392  0.3392  0.3065  0.3821  0.3821  0.3510  0.3510  0.3886  0.3886

  free energy =  -0.143990458560E+04  energy without entropy=  -0.143991594692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3551(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0664
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3557: real time    2.3560
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4185: real time    2.4500

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4188300E-04  (-0.7323712E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.4809933 magnetization 

  free energy =  -0.143990462748E+04  energy without entropy=  -0.143991602004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.11136-16794.23742-17358.25391    90.07204  -375.00001  -106.01611
  Hartree  2427.18544  2857.20662  2469.57905    59.01079  -341.84095   -80.50619
  E(xc)   -3985.02518 -3988.25040 -3987.38889     1.45350     2.30010     3.02036
  Local    2590.98692  1632.00761  2577.21331  -147.98286   711.50789   183.51896
  n-local -2664.58488 -2664.58488 -2664.58488     0.00000     0.00000     0.00000
  augment  1409.82828  1409.82828  1409.82828     0.00000     0.00000     0.00000
  Kinetic 10475.78953 10494.27480 10480.72407    -0.68475     5.36221    -0.32273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.56272   -29.38687   -48.51445     1.86873     2.32925    -0.30570
  in kB     -32.36586   -20.87520   -34.46264     1.32747     1.65460    -0.21716
  external pressure =      -29.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -10.50 kB
  Total+kin.   -13.655      -3.897     -13.942      -1.987       2.316      -0.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.90462748 eV

  energy  without entropy=    -1439.91602004  energy(sigma->0) =    -1439.90842500
 
 d Force = 0.2564789E+00[ 0.124E+00, 0.389E+00]  d Energy = 0.2559217E+00 0.557E-03
 d Force = 0.6085824E+01[ 0.404E+01, 0.813E+01]  d Ewald  = 0.6085272E+01 0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.904627  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.505940 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5381: real time    0.5997
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36883.55 KBytes
  max/ min on nodes  :       4630.22       4589.58

    ORTHCH:  cpu time    0.2546: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.7036: real time   15.9640


--------------------------------------- Iteration   3552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0663
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.8134: real time    3.8137
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9434: real time    3.9713

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2140655E+00  (-0.6619484E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4711838 magnetization 

  free energy =  -0.144011865115E+04  energy without entropy=  -0.144012942939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0732
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5964: real time    3.5967
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7272: real time    3.7644

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8343937E-02  (-0.9073111E-02)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4648468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.2500  2.2500  1.9602  1.9602  1.4136  1.4136  1.4200  1.4200  1.0547  1.0547
  0.8313  0.8313  0.7692  0.7692  0.6850  0.6850  0.5460  0.5460  0.1754  0.4416
  0.4416  0.5771  0.5463  0.2911  0.2911  0.2848  0.4288  0.4288  0.3721  0.3721
  0.4237  0.3956  0.3956  0.3335  0.3453  0.3819

  free energy =  -0.144012699508E+04  energy without entropy=  -0.144013792105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4594: real time    3.4598
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5890: real time    3.6234

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4329008E-03  (-0.5523550E-03)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4654378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.3210  2.0688  2.0688  1.9310  1.4562  1.4562  1.4082  1.4082  0.9133  0.9133
  1.0031  1.0031  0.7794  0.7794  0.7087  0.7087  0.5229  0.5229  0.6684  0.6684
  0.1753  0.4319  0.4319  0.2747  0.2747  0.4467  0.4467  0.3722  0.3722  0.3106
  0.3229  0.3416  0.4231  0.4231  0.4020  0.4020  0.3700

  free energy =  -0.144012742798E+04  energy without entropy=  -0.144013834609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3552(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0772
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3171: real time    2.3173
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3804: real time    2.4225

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4321351E-04  (-0.6722319E-04)
 number of electron     895.9999811 magnetization 
 augmentation part      199.4654378 magnetization 

  free energy =  -0.144012747120E+04  energy without entropy=  -0.144013848561E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.62440-16812.89135-17335.25184    98.11357  -374.54444   -87.43692
  Hartree  2420.20275  2844.50582  2483.10217    63.03473  -339.31003   -68.16659
  E(xc)   -3984.85019 -3987.88808 -3987.12777     1.40416     2.43625     3.09585
  Local    2607.36592  1662.18203  2539.70884  -159.60648   708.31465   152.65083
  n-local -2663.36377 -2663.36377 -2663.36377     0.00000     0.00000     0.00000
  augment  1409.91971  1409.91971  1409.91971     0.00000     0.00000     0.00000
  Kinetic 10474.27927 10492.88198 10479.74328    -0.69716     5.04671    -0.96056
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.70218   -30.28514   -48.90086     2.24881     1.94314    -0.81740
  in kB     -33.17528   -21.51330   -34.73712     1.59746     1.38033    -0.58065
  external pressure =      -29.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -11.08 kB
  Total+kin.   -14.537      -4.688     -14.013      -1.684       2.123      -1.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.12747120 eV

  energy  without entropy=    -1440.13848561  energy(sigma->0) =    -1440.13114267
 
 d Force = 0.2232985E+00[ 0.904E-01, 0.356E+00]  d Energy = 0.2228437E+00 0.455E-03
 d Force = 0.6165712E+01[ 0.411E+01, 0.822E+01]  d Ewald  = 0.6165117E+01 0.595E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.127471  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.728784 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5398: real time    0.5979
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36882.14 KBytes
  max/ min on nodes  :       4627.55       4590.56

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6052: real time   15.8799


--------------------------------------- Iteration   3553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0649
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8276: real time    3.8280
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9590: real time    3.9836

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1782069E+00  (-0.4897280E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.4565897 magnetization 

  free energy =  -0.144030563490E+04  energy without entropy=  -0.144031224143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6016: real time    3.6019
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7330: real time    3.7674

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7298287E-02  (-0.7914203E-02)
 number of electron     895.9999854 magnetization 
 augmentation part      199.4524027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.2538  2.2538  2.0576  1.9366  1.4984  1.4984  1.4262  1.4262  1.1776  1.0168
  1.0168  0.9608  0.8420  0.8420  0.7241  0.7241  0.7074  0.4776  0.4776  0.5899
  0.5899  0.4737  0.4737  0.2101  0.4332  0.4332  0.3382  0.3382  0.2665  0.2991
  0.2991  0.4792  0.3389  0.3601  0.3601  0.3702  0.4186  0.4186  0.3979

  free energy =  -0.144031293319E+04  energy without entropy=  -0.144031953173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0288
     EDDAV:  cpu time    3.4514: real time    3.4520
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5809: real time    3.6205

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3745737E-03  (-0.4672789E-03)
 number of electron     895.9999854 magnetization 
 augmentation part      199.4535898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.2196  2.0095  2.0095  1.9494  1.4531  1.4531  1.4329  1.1739  1.1739  0.9215
  0.9215  0.8764  0.8764  0.7240  0.7240  0.7208  0.5208  0.5208  0.4669  0.4669
  0.2374  0.4214  0.4214  0.3523  0.3523  0.4663  0.4663  0.2694  0.2940  0.3434
  0.3434  0.4474  0.3412  0.3844  0.3844

  free energy =  -0.144031330777E+04  energy without entropy=  -0.144032001856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3553(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0719
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2026: real time    2.2028
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2759: real time    2.3025

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3452089E-04  (-0.5697184E-04)
 number of electron     895.9999854 magnetization 
 augmentation part      199.4535898 magnetization 

  free energy =  -0.144031334229E+04  energy without entropy=  -0.144032011012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.50226-16831.29773-17312.12568   105.59741  -374.51608   -69.08777
  Hartree  2413.32678  2831.99768  2496.70827    66.75083  -337.09269   -55.97637
  E(xc)   -3984.71548 -3987.57101 -3986.89229     1.35960     2.56229     3.16394
  Local    2624.22494  1692.10835  2502.16350  -170.40235   705.88558   122.14481
  n-local -2662.29477 -2662.29477 -2662.29477     0.00000     0.00000     0.00000
  augment  1410.02218  1410.02218  1410.02218     0.00000     0.00000     0.00000
  Kinetic 10472.95195 10491.63762 10478.97851    -0.71797     4.73028    -1.66256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.61813   -31.02915   -49.07175     2.58751     1.56938    -1.41796
  in kB     -33.82593   -22.04181   -34.85852     1.83806     1.11482    -1.00726
  external pressure =      -30.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -11.52 kB
  Total+kin.   -15.261      -5.352     -13.952      -1.391       1.926      -1.633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.31334229 eV

  energy  without entropy=    -1440.32011012  energy(sigma->0) =    -1440.31559823
 
 d Force = 0.1862790E+00[ 0.533E-01, 0.319E+00]  d Energy = 0.1858711E+00 0.408E-03
 d Force = 0.6158241E+01[ 0.409E+01, 0.822E+01]  d Ewald  = 0.6157645E+01 0.596E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.313342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.914655 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5331: real time    0.6185
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4625.16       4591.27

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5094: real time   15.7993


--------------------------------------- Iteration   3554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7360: real time    3.7364
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8655: real time    3.8960

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1396597E+00  (-0.3843285E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.4491074 magnetization 

  free energy =  -0.144045296748E+04  energy without entropy=  -0.144045157450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6480: real time    3.6486
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8083

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6444299E-02  (-0.7098302E-02)
 number of electron     895.9999978 magnetization 
 augmentation part      199.4428084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8080
  2.1511  2.1511  2.0091  2.0091  1.4999  1.4999  1.3531  1.3531  1.2971  0.9499
  0.9499  0.9244  0.9244  0.7554  0.7554  0.5317  0.5317  0.6518  0.6518  0.2308
  0.4259  0.4259  0.5318  0.4597  0.4597  0.3441  0.3441  0.2980  0.3130  0.3130
  0.3616  0.3616  0.4266  0.4266  0.4482  0.4047  0.3716

  free energy =  -0.144045941177E+04  energy without entropy=  -0.144045824175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0628
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3877: real time    3.3882
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5274: real time    3.5471

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3171963E-03  (-0.4133169E-03)
 number of electron     895.9999978 magnetization 
 augmentation part      199.4442516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.1743  2.0776  2.0776  1.9695  1.5121  1.5121  1.3551  1.3551  1.1346  1.1346
  1.1362  0.9826  0.9826  0.7525  0.7525  0.5094  0.5094  0.6477  0.6477  0.2253
  0.4708  0.4708  0.5054  0.5054  0.3299  0.3299  0.4120  0.4120  0.3813  0.3813
  0.2919  0.2919  0.4931  0.4619  0.4170  0.3466  0.3721  0.3721

  free energy =  -0.144045972897E+04  energy without entropy=  -0.144045854169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3554(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0614
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1671: real time    2.1673
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2367: real time    2.2560

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3288396E-04  (-0.4650373E-04)
 number of electron     895.9999978 magnetization 
 augmentation part      199.4442516 magnetization 

  free energy =  -0.144045976186E+04  energy without entropy=  -0.144045863696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17356.68198-16849.21350-17289.10143   112.42143  -374.88833   -51.18150
  Hartree  2405.91277  2819.88872  2510.31264    69.87835  -335.30338   -44.29839
  E(xc)   -3984.62103 -3987.31104 -3986.68863     1.31792     2.67473     3.22954
  Local    2642.10852  1721.23768  2464.82666  -180.01050   704.28504    92.63657
  n-local -2661.32883 -2661.32883 -2661.32883     0.00000     0.00000     0.00000
  augment  1410.12785  1410.12785  1410.12785     0.00000     0.00000     0.00000
  Kinetic 10471.75845 10490.60361 10478.40640    -0.74880     4.42537    -2.41988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.35574   -31.62698   -49.07682     2.85840     1.19345    -2.03366
  in kB     -34.34990   -22.46649   -34.86212     2.03049     0.84777    -1.44462
  external pressure =      -30.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -11.85 kB
  Total+kin.   -15.856      -5.896     -13.794      -1.127       1.714      -2.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.45976186 eV

  energy  without entropy=    -1440.45863696  energy(sigma->0) =    -1440.45938689
 
 d Force = 0.1468134E+00[ 0.142E-01, 0.279E+00]  d Energy = 0.1464196E+00 0.394E-03
 d Force = 0.6071989E+01[ 0.400E+01, 0.815E+01]  d Ewald  = 0.6071373E+01 0.616E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.459762  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.061074 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5329: real time    0.5911
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4624.45       4590.42

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3620: real time   15.5745


--------------------------------------- Iteration   3555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0616
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7798: real time    3.7801
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9076: real time    3.9326

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9923435E-01  (-0.4220191E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4419068 magnetization 

  free energy =  -0.144055896332E+04  energy without entropy=  -0.144054727743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0638
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6310: real time    3.6313
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7651: real time    3.7903

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6708803E-02  (-0.7358913E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4347586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.1682  2.1682  1.9156  1.9156  1.4906  1.4906  1.4982  1.1024  1.1024  1.0915
  0.8923  0.8039  0.8039  0.7890  0.5424  0.5424  0.6449  0.6449  0.4552  0.4552
  0.5585  0.4436  0.4436  0.2660  0.2660  0.2441  0.3753  0.3753  0.2975  0.2975
  0.3363  0.4447  0.4097  0.4097  0.4087

  free energy =  -0.144056567212E+04  energy without entropy=  -0.144055396910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0614
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3186: real time    3.3189
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4489: real time    3.4748

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3160697E-03  (-0.4328650E-03)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4367214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.1807  2.1807  1.9253  1.9253  1.5534  1.4934  1.4934  1.0955  1.0955  1.0913
  0.8559  0.8559  0.9162  0.7411  0.7411  0.5733  0.5733  0.5812  0.5812  0.4642
  0.4642  0.4009  0.4009  0.4521  0.4521  0.2406  0.2851  0.2851  0.3760  0.3760
  0.2839  0.3255  0.3493  0.3815  0.4185  0.4185

  free energy =  -0.144056598819E+04  energy without entropy=  -0.144055430806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3555(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0626
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2138: real time    2.2140
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2848: real time    2.3041

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3759308E-04  (-0.4977280E-04)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4367214 magnetization 

  free energy =  -0.144056602579E+04  energy without entropy=  -0.144055426945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.09924-16866.42740-17266.38773   118.48925  -375.62294   -33.92452
  Hartree  2398.59792  2807.98221  2523.72116    72.61573  -333.83984   -33.07302
  E(xc)   -3984.57337 -3987.11765 -3986.52590     1.27874     2.76877     3.28996
  Local    2660.27228  1749.56326  2428.09510  -188.53770   703.38021    64.22740
  n-local -2660.48349 -2660.48349 -2660.48349     0.00000     0.00000     0.00000
  augment  1410.21525  1410.21525  1410.21525     0.00000     0.00000     0.00000
  Kinetic 10470.69692 10489.76129 10478.02853    -0.78717     4.15831    -3.19381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.00521   -32.13801   -48.96856     3.05884     0.84452    -2.67400
  in kB     -34.81125   -22.82950   -34.78522     2.17287     0.59991    -1.89950
  external pressure =      -30.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -12.11 kB
  Total+kin.   -16.382      -6.364     -13.576      -0.895       1.508      -2.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.56602579 eV

  energy  without entropy=    -1440.55426945  energy(sigma->0) =    -1440.56210701
 
 d Force = 0.1065314E+00[-0.252E-01, 0.238E+00]  d Energy = 0.1062639E+00 0.267E-03
 d Force = 0.5918121E+01[ 0.383E+01, 0.800E+01]  d Ewald  = 0.5917519E+01 0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.566026  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.167338 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5338: real time    0.5953
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4626.28       4591.27

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3451: real time   15.5642


--------------------------------------- Iteration   3556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0591
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7290: real time    3.7294
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8576: real time    3.8800

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5881043E-01  (-0.4597334E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4339393 magnetization 

  free energy =  -0.144062479863E+04  energy without entropy=  -0.144060103445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0657
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5974: real time    3.5977
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7314: real time    3.7576

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7047612E-02  (-0.7673532E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4281310 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.1739  2.1739  1.9829  1.9829  1.6740  1.5377  1.5377  1.1126  1.1126  1.0967
  0.9887  0.9887  0.9439  0.7236  0.7236  0.6422  0.6422  0.6302  0.6302  0.5027
  0.5027  0.4424  0.4424  0.4348  0.4348  0.4582  0.4582  0.2514  0.3743  0.3743
  0.2841  0.2952  0.2952  0.3225  0.3225  0.3869  0.3869  0.3956

  free energy =  -0.144063184624E+04  energy without entropy=  -0.144060829486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4178: real time    3.4181
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5503: real time    3.5759

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3199170E-03  (-0.4296466E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4298912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.1545  2.1545  1.9589  1.9589  1.7344  1.5410  1.5410  1.1495  1.1495  1.0252
  1.0252  1.0347  0.7555  0.7555  0.8520  0.7927  0.7927  0.5043  0.5043  0.5655
  0.5655  0.5877  0.4727  0.4727  0.4105  0.4105  0.2148  0.2965  0.2965  0.2934
  0.3848  0.3848  0.3233  0.3233  0.4505  0.4253  0.4253  0.3898  0.3898

  free energy =  -0.144063216615E+04  energy without entropy=  -0.144060858183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3556(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0641
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    2.1328: real time    2.1330
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1971: real time    2.2258

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2740186E-04  (-0.4502382E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4298912 magnetization 

  free energy =  -0.144063219356E+04  energy without entropy=  -0.144060869454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17379.68552-16882.76050-17244.17357   123.71381  -376.67258   -17.51133
  Hartree  2391.28594  2796.33864  2536.91395    74.77503  -332.87285   -22.34475
  E(xc)   -3984.56724 -3986.98755 -3986.40101     1.24167     2.84186     3.34525
  Local    2678.74302  1776.85565  2392.19750  -195.72409   703.30366    37.14326
  n-local -2659.72475 -2659.72475 -2659.72475     0.00000     0.00000     0.00000
  augment  1410.29503  1410.29503  1410.29503     0.00000     0.00000     0.00000
  Kinetic 10469.76789 10489.15303 10477.85232    -0.82989     3.92959    -3.96287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.51711   -32.46192   -48.67201     3.17652     0.52967    -3.33045
  in kB     -35.17488   -23.05959   -34.57456     2.25647     0.37626    -2.36581
  external pressure =      -30.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -12.24 kB
  Total+kin.   -16.802      -6.685     -13.246      -0.704       1.314      -2.810


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.63219356 eV

  energy  without entropy=    -1440.60869454  energy(sigma->0) =    -1440.62436055
 
 d Force = 0.6658389E-01[-0.641E-01, 0.197E+00]  d Energy = 0.6616777E-01 0.416E-03
 d Force = 0.5705365E+01[ 0.361E+01, 0.780E+01]  d Ewald  = 0.5704803E+01 0.563E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.632194  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.233506 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5298: real time    0.5900
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4624.17       4591.83

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2830: real time   15.5229


--------------------------------------- Iteration   3557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0620
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7284: real time    3.7288
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8558: real time    3.8806

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1975781E-01  (-0.4854052E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4301111 magnetization 

  free energy =  -0.144065192396E+04  energy without entropy=  -0.144061648398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6014: real time    3.6017
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7322: real time    3.7602

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7261017E-02  (-0.7903271E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4266143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.2806  2.0853  2.0853  1.5752  1.5752  1.4274  1.1524  1.1524  1.1253  1.1253
  0.9951  0.9275  0.9275  0.7031  0.7031  0.6032  0.6032  0.4890  0.4890  0.4377
  0.4377  0.2009  0.2424  0.5379  0.3290  0.3290  0.4107  0.4107  0.4351  0.4351
  0.4509  0.4420  0.3370  0.3590  0.3886  0.3886

  free energy =  -0.144065918498E+04  energy without entropy=  -0.144062395727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.4629: real time    3.4632
       DOS:  cpu time    0.0019: real time    1.9887
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5973: real time    5.6053

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3184713E-03  (-0.4609849E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4267491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2755  2.1169  2.1169  1.7202  1.5113  1.5113  1.1491  1.1491  1.1860  1.1860
  1.0260  0.8656  0.8656  0.7444  0.7444  0.5981  0.5981  0.4884  0.4884  0.2051
  0.5152  0.5152  0.2445  0.4164  0.4164  0.3148  0.3148  0.4934  0.4934  0.5061
  0.4254  0.4254  0.3387  0.3896  0.3896  0.3627  0.3800

  free energy =  -0.144065950345E+04  energy without entropy=  -0.144062425521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3557(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.3512
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1627: real time    2.1632
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2238: real time    2.5428

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3489754E-04  (-0.4930076E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.4267491 magnetization 

  free energy =  -0.144065953835E+04  energy without entropy=  -0.144062427078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17391.36716-16898.06680-17222.62783   128.01678  -377.98009    -2.12080
  Hartree  2384.00510  2785.52485  2549.58141    76.35392  -332.00632   -12.47765
  E(xc)   -3984.60220 -3986.90996 -3986.30875     1.20605     2.89476     3.39267
  Local    2697.42497  1802.42688  2357.63862  -201.49511   703.58796    11.96131
  n-local -2659.06551 -2659.06551 -2659.06551     0.00000     0.00000     0.00000
  augment  1410.37332  1410.37332  1410.37332     0.00000     0.00000     0.00000
  Kinetic 10469.01487 10488.75476 10477.84360    -0.86641     3.72685    -4.69237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.84809   -32.59394   -48.19662     3.21523     0.22315    -3.93684
  in kB     -35.41000   -23.15337   -34.23686     2.28396     0.15851    -2.79657
  external pressure =      -30.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -12.25 kB
  Total+kin.   -17.083      -6.860     -12.810      -0.552       1.114      -3.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.65953835 eV

  energy  without entropy=    -1440.62427078  energy(sigma->0) =    -1440.64778249
 
 d Force = 0.2774827E-01[-0.102E+00, 0.157E+00]  d Energy = 0.2734479E-01 0.403E-03
 d Force = 0.5442851E+01[ 0.334E+01, 0.754E+01]  d Ewald  = 0.5442305E+01 0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.659538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.260851 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5291: real time    0.5920
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4622.91       4593.38

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3597: real time   17.9116


--------------------------------------- Iteration   3558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0639
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7313: real time    3.7316
       DOS:  cpu time    0.0021: real time    1.0503
    CHARGE:  cpu time    0.0583: real time    0.0627
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    4.9375

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1689174E-01  (-0.4393306E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4300674 magnetization 

  free energy =  -0.144064261171E+04  energy without entropy=  -0.144059659009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0631
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6580: real time    3.6584
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8155

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6692697E-02  (-0.7355598E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4251946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.3602  2.1026  2.1026  1.7123  1.5616  1.5616  1.3130  1.3130  1.1527  1.1527
  1.0133  0.9366  0.9366  0.6861  0.6861  0.7415  0.7415  0.4926  0.4926  0.6430
  0.6430  0.1739  0.4289  0.4289  0.2386  0.4527  0.4527  0.3054  0.3054  0.5047
  0.4351  0.4351  0.3318  0.3390  0.3902  0.3902  0.4207  0.4207  0.4529

  free energy =  -0.144064930441E+04  energy without entropy=  -0.144060364752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0582
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.4402: real time    3.4404
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5769: real time    3.5944

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2964401E-03  (-0.4220813E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4252719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.4120  2.0208  2.0208  1.8929  1.5037  1.5037  1.1535  1.1535  1.1197  1.1197
  0.8663  0.8663  0.7407  0.7407  0.5485  0.5485  0.4915  0.4915  0.1876  0.5572
  0.5572  0.4195  0.4195  0.5404  0.2702  0.2961  0.2961  0.3807  0.3807  0.4769
  0.4769  0.4268  0.3538  0.3682  0.3682

  free energy =  -0.144064960085E+04  energy without entropy=  -0.144060380743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3558(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.1037
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1625: real time    2.1626
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2300: real time    2.2946

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2564771E-04  (-0.4504958E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4252719 magnetization 

  free energy =  -0.144064962649E+04  energy without entropy=  -0.144060386222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5631: real time    0.5635
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.06952-16912.23530-17201.89408   131.33194  -379.47957    12.08446
  Hartree  2376.92131  2775.20747  2561.72215    77.26412  -331.56060    -3.46277
  E(xc)   -3984.68021 -3986.89371 -3986.25990     1.16902     2.92355     3.43034
  Local    2716.08224  1826.50707  2324.59448  -205.71461   704.49851   -11.19769
  n-local -2658.49046 -2658.49046 -2658.49046     0.00000     0.00000     0.00000
  augment  1410.44093  1410.44093  1410.44093     0.00000     0.00000     0.00000
  Kinetic 10468.40849 10488.55641 10477.98196    -0.87716     3.57698    -5.34248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.01870   -32.53908   -47.53641     3.17331    -0.04113    -4.48813
  in kB     -35.53119   -23.11440   -33.76788     2.25419    -0.02922    -3.18818
  external pressure =      -30.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -12.13 kB
  Total+kin.   -17.237      -6.894     -12.262      -0.443       0.934      -3.538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.64962649 eV

  energy  without entropy=    -1440.60386222  energy(sigma->0) =    -1440.63437174
 
 d Force =-0.9529521E-02[-0.138E+00, 0.119E+00]  d Energy =-0.9911855E-02 0.382E-03
 d Force = 0.5137730E+01[ 0.303E+01, 0.724E+01]  d Ewald  = 0.5137226E+01 0.504E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.649626  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.250939 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5188: real time    0.5829
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4623.19       4590.70

    ORTHCH:  cpu time    0.2467: real time    0.2468
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3866: real time   16.6966


--------------------------------------- Iteration   3559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0571
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7156: real time    3.7161
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0650: real time    0.0652
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8482: real time    3.8692

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5265824E-01  (-0.4636433E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.4296209 magnetization 

  free energy =  -0.144059694260E+04  energy without entropy=  -0.144054215163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6087: real time    3.6092
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7483: real time    3.7658

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6851699E-02  (-0.7512205E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.4247242 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.3868  2.0662  2.0662  1.9397  1.5340  1.5340  1.3063  1.3063  1.1236  1.1236
  0.8634  0.8634  0.7950  0.7950  0.6358  0.6358  0.5003  0.5003  0.6208  0.1908
  0.4789  0.4789  0.5293  0.5293  0.4131  0.4131  0.2712  0.3044  0.3044  0.4481
  0.4481  0.4630  0.3545  0.3545  0.3982  0.3553  0.3691

  free energy =  -0.144060379430E+04  energy without entropy=  -0.144054921240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0589
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4103: real time    3.4106
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5497: real time    3.5671

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3063027E-03  (-0.4179606E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.4251537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.3943  2.0773  2.0773  1.9430  1.6142  1.6142  1.2755  1.2755  1.1208  1.1208
  0.8764  0.8764  0.8619  0.8619  0.6722  0.6722  0.5168  0.5168  0.6204  0.1800
  0.4520  0.4520  0.5601  0.5601  0.4062  0.4062  0.4554  0.4554  0.2689  0.2986
  0.2986  0.4543  0.4427  0.3682  0.3682  0.3555  0.3880  0.3747

  free energy =  -0.144060410060E+04  energy without entropy=  -0.144054943659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3559(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0624
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    2.1639: real time    2.1642
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2341: real time    2.2540

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2635363E-04  (-0.4154691E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.4251537 magnetization 

  free energy =  -0.144060412696E+04  energy without entropy=  -0.144054940795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0603
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5529: real time    0.5531
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17414.71663-16925.18729-17182.09058   133.60434  -381.09896    24.96310
  Hartree  2369.64941  2765.51758  2573.43654    77.49931  -331.34685     4.60393
  E(xc)   -3984.80695 -3986.93906 -3986.25334     1.13451     2.92786     3.45827
  Local    2734.95602  1848.81081  2293.01916  -208.28060   705.74996   -32.06497
  n-local -2658.04367 -2658.04367 -2658.04367     0.00000     0.00000     0.00000
  augment  1410.48812  1410.48812  1410.48812     0.00000     0.00000     0.00000
  Kinetic 10467.99859 10488.59388 10478.23583    -0.86187     3.47088    -5.89564
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.10659   -32.39111   -46.83941     3.09569    -0.29710    -4.93531
  in kB     -35.59363   -23.00929   -33.27276     2.19905    -0.21105    -3.50584
  external pressure =      -30.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -11.96 kB
  Total+kin.   -17.317      -6.857     -11.708      -0.347       0.749      -3.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.60412696 eV

  energy  without entropy=    -1440.54940795  energy(sigma->0) =    -1440.58588729
 
 d Force =-0.4518334E-01[-0.173E+00, 0.827E-01]  d Energy =-0.4549954E-01 0.316E-03
 d Force = 0.4796135E+01[ 0.268E+01, 0.691E+01]  d Ewald  = 0.4795675E+01 0.460E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0959


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.604127  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.205440 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5144: real time    0.5697
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4622.20       4590.98

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3162: real time   15.5252


--------------------------------------- Iteration   3560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0591
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7342: real time    3.7345
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8613: real time    3.8843

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8618505E-01  (-0.4139970E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4305116 magnetization 

  free energy =  -0.144051791555E+04  energy without entropy=  -0.144045601676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1088: real time    0.1305
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6678: real time    3.6682
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.8932

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6069240E-02  (-0.6719740E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4263226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.2881  2.0616  2.0240  2.0240  1.5067  1.5067  1.3171  1.1742  1.1742  0.9528
  0.9528  0.8190  0.8190  0.7156  0.7156  0.1370  0.6344  0.6344  0.4962  0.4962
  0.4097  0.4097  0.4809  0.4809  0.3915  0.3915  0.4312  0.4312  0.3112  0.3232
  0.3232  0.4672  0.3597  0.4256  0.3926

  free energy =  -0.144052398479E+04  energy without entropy=  -0.144046215917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1580: real time    0.1713
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3564: real time    3.3568
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6081: real time    3.6221

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2728217E-03  (-0.3636419E-03)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4282081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.3815  2.0256  2.0256  1.9940  1.5297  1.5297  1.5909  1.1793  1.1793  0.9391
  0.9391  0.8796  0.8796  0.7114  0.7114  0.1368  0.4948  0.4948  0.6185  0.6185
  0.3391  0.3391  0.3937  0.3937  0.4991  0.4991  0.4676  0.4676  0.4235  0.4235
  0.3073  0.3461  0.3461  0.4345  0.3969  0.4023

  free energy =  -0.144052425761E+04  energy without entropy=  -0.144046262457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3560(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2095: real time    0.2217
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1397: real time    2.1400
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3763: real time    2.3896

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1970502E-04  (-0.3903745E-04)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4282081 magnetization 

  free energy =  -0.144052427732E+04  energy without entropy=  -0.144046248538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0381: real time    0.0382
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17426.23526-16936.87464-17163.30638   134.79286  -382.76123    36.39581
  Hartree  2362.94723  2756.61726  2584.42414    77.06911  -331.47939    11.72210
  E(xc)   -3984.97668 -3987.03178 -3986.28324     1.10275     2.90514     3.47340
  Local    2753.25276  1869.25470  2263.40786  -209.18024   707.39487   -50.58133
  n-local -2657.72125 -2657.72125 -2657.72125     0.00000     0.00000     0.00000
  augment  1410.53003  1410.53003  1410.53003     0.00000     0.00000     0.00000
  Kinetic 10467.80263 10488.85813 10478.59506    -0.79296     3.43242    -6.32373
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.03200   -31.99902   -45.98525     2.99153    -0.50820    -5.31375
  in kB     -35.54064   -22.73077   -32.66600     2.12506    -0.36101    -3.77466
  external pressure =      -30.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -11.66 kB
  Total+kin.   -17.264      -6.643     -11.061      -0.258       0.587      -4.054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.52427732 eV

  energy  without entropy=    -1440.46248538  energy(sigma->0) =    -1440.50368001
 
 d Force =-0.7955200E-01[-0.207E+00, 0.481E-01]  d Energy =-0.7984964E-01 0.298E-03
 d Force = 0.4422676E+01[ 0.230E+01, 0.654E+01]  d Ewald  = 0.4422244E+01 0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.524277  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.125590 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5314: real time    0.6234
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4621.08       4592.67

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7656: real time   15.9864


--------------------------------------- Iteration   3561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7446: real time    3.7450
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8709: real time    3.8947

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1208215E+00  (-0.4629408E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.4362843 magnetization 

  free energy =  -0.144040343611E+04  energy without entropy=  -0.144033599214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1453: real time    0.1622
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6345: real time    3.6351
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8733: real time    3.8914

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7080394E-02  (-0.7772580E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.4308405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8182
  2.3631  2.0348  2.0348  1.9836  1.8984  1.5080  1.5080  1.1490  1.1490  0.9402
  0.9402  0.9141  0.9141  0.8800  0.6974  0.6974  0.7089  0.7089  0.1499  0.4891
  0.4891  0.5389  0.5389  0.4281  0.4281  0.2746  0.3798  0.3798  0.4139  0.4139
  0.4555  0.4555  0.4531  0.3115  0.3514  0.3514  0.4061  0.3546

  free energy =  -0.144041051650E+04  energy without entropy=  -0.144034303356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1232: real time    0.1389
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3614: real time    3.3619
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5785: real time    3.5952

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3092688E-03  (-0.4323538E-03)
 number of electron     895.9999732 magnetization 
 augmentation part      199.4320751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  2.4289  2.0955  2.0248  2.0248  1.8280  1.5367  1.5367  1.1445  1.1445  0.9994
  0.9994  0.9467  0.9467  0.7955  0.7955  0.7633  0.6726  0.6726  0.1501  0.5057
  0.5057  0.5387  0.5387  0.4101  0.4101  0.4635  0.4635  0.4102  0.4102  0.2855
  0.2855  0.4583  0.4583  0.3825  0.3825  0.3515  0.3515  0.3918  0.3602

  free energy =  -0.144041082577E+04  energy without entropy=  -0.144034348216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3561(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1812: real time    0.1948
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2027: real time    2.2029
       DOS:  cpu time    0.0017: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4109: real time    2.4256

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2872117E-04  (-0.4992887E-04)
 number of electron     895.9999732 magnetization 
 augmentation part      199.4320751 magnetization 

  free energy =  -0.144041085449E+04  energy without entropy=  -0.144034358294E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17437.55623-16947.27905-17145.60239   134.87105  -384.38630    46.28914
  Hartree  2356.03964  2748.74698  2594.86267    75.89348  -331.82433    17.71369
  E(xc)   -3985.18985 -3987.17329 -3986.34793     1.07211     2.85562     3.47549
  Local    2771.66642  1887.47776  2235.61280  -208.26160   709.21822   -66.42107
  n-local -2657.51868 -2657.51868 -2657.51868     0.00000     0.00000     0.00000
  augment  1410.56432  1410.56432  1410.56432     0.00000     0.00000     0.00000
  Kinetic 10467.87626 10489.37762 10479.05672    -0.67634     3.45587    -6.60873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.74960   -31.43582   -45.00396     2.89871    -0.68093    -5.55148
  in kB     -35.34003   -22.33069   -31.96893     2.05912    -0.48370    -3.94354
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.23 kB
  Total+kin.   -17.046      -6.308     -10.340      -0.151       0.443      -4.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.41085449 eV

  energy  without entropy=    -1440.34358294  energy(sigma->0) =    -1440.38843064
 
 d Force =-0.1131022E+00[-0.241E+00, 0.146E-01]  d Energy =-0.1134228E+00 0.321E-03
 d Force = 0.4021503E+01[ 0.190E+01, 0.615E+01]  d Ewald  = 0.4021132E+01 0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1223


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.410854  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.012167 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5286: real time    0.6387
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4620.38       4590.98

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7265: real time   15.9919


--------------------------------------- Iteration   3562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7350: real time    3.7353
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8620: real time    3.8846

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1532913E+00  (-0.5035057E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.4418389 magnetization 

  free energy =  -0.144025753443E+04  energy without entropy=  -0.144018655471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0614
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6563: real time    3.6567
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    3.8129

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7421672E-02  (-0.8032484E-02)
 number of electron     895.9999857 magnetization 
 augmentation part      199.4387462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2361  2.1882  1.8304  1.6169  1.6169  1.4341  1.2700  1.1728  1.1728  1.0381
  0.9540  0.9540  0.8053  0.8053  0.6930  0.6930  0.1745  0.5128  0.5128  0.4007
  0.4007  0.5399  0.5399  0.3922  0.3922  0.5156  0.4747  0.4747  0.2990  0.3514
  0.3514  0.4280  0.4280  0.3431  0.3915  0.3760

  free energy =  -0.144026495611E+04  energy without entropy=  -0.144019349846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2165: real time    0.2354
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3318: real time    3.3322
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6419: real time    3.6620

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3102764E-03  (-0.4289590E-03)
 number of electron     895.9999857 magnetization 
 augmentation part      199.4388508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2769  2.1485  1.8566  1.6520  1.6520  1.3084  1.3084  1.2181  1.2181  1.0159
  0.9948  0.9948  0.8723  0.8723  0.6901  0.6901  0.5161  0.5161  0.1689  0.3650
  0.3650  0.5526  0.5526  0.5441  0.5441  0.3887  0.3887  0.2921  0.4438  0.4438
  0.3404  0.3404  0.4247  0.4247  0.3467  0.3807  0.3807

  free energy =  -0.144026526638E+04  energy without entropy=  -0.144019416686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3562(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0607: real time    0.0809
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.1569: real time    2.1571
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2461: real time    2.2667

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2136572E-04  (-0.4739762E-04)
 number of electron     895.9999857 magnetization 
 augmentation part      199.4388508 magnetization 

  free energy =  -0.144026528775E+04  energy without entropy=  -0.144019404238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5668: real time    0.5672
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.61526-16956.40522-17129.01179   133.82667  -385.89335    54.57303
  Hartree  2349.95871  2741.28020  2604.45266    74.13238  -332.23492    22.50095
  E(xc)   -3985.44581 -3987.36271 -3986.44626     1.04475     2.77388     3.46158
  Local    2789.06683  1904.17110  2209.99427  -205.68162   710.95951   -79.47069
  n-local -2657.48295 -2657.48295 -2657.48295     0.00000     0.00000     0.00000
  augment  1410.58705  1410.58705  1410.58705     0.00000     0.00000     0.00000
  Kinetic 10468.16049 10490.16575 10479.56569    -0.49273     3.56805    -6.72793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.40243   -30.67827   -43.97281     2.82945    -0.82683    -5.66306
  in kB     -35.09342   -21.79256   -31.23645     2.00992    -0.58735    -4.02280
  external pressure =      -29.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -10.73 kB
  Total+kin.   -16.765      -5.837      -9.599      -0.022       0.312      -4.253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.26528775 eV

  energy  without entropy=    -1440.19404238  energy(sigma->0) =    -1440.24153929
 
 d Force =-0.1455342E+00[-0.273E+00,-0.181E-01]  d Energy =-0.1455667E+00 0.325E-04
 d Force = 0.3594309E+01[ 0.147E+01, 0.572E+01]  d Ewald  = 0.3593977E+01 0.332E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.265288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.866600 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5277: real time    0.6439
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4621.08       4593.80

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5835: real time   15.8373


--------------------------------------- Iteration   3563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0628
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7122: real time    3.7126
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8385: real time    3.8646

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1844187E+00  (-0.4943694E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.4507896 magnetization 

  free energy =  -0.144008084768E+04  energy without entropy=  -0.144000704094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0961: real time    0.1148
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6679: real time    3.6682
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8588: real time    3.8792

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7553618E-02  (-0.8165372E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.4477207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2608  2.2199  1.7438  1.7438  1.7087  1.2686  1.2686  1.2846  1.2846  1.0060
  1.0060  1.0533  1.0133  1.0133  0.6980  0.6980  0.6547  0.6547  0.5081  0.5081
  0.1676  0.5400  0.5400  0.4892  0.4892  0.3788  0.3788  0.3011  0.3011  0.4089
  0.4089  0.3166  0.4627  0.4144  0.4144  0.4193  0.3692  0.3692  0.3515

  free energy =  -0.144008840130E+04  energy without entropy=  -0.144001500381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1397: real time    0.1575
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3887: real time    3.3890
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6231: real time    3.6421

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3277674E-03  (-0.4191458E-03)
 number of electron     896.0000019 magnetization 
 augmentation part      199.4474189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1622  2.1622  1.7533  1.7533  1.2760  1.2760  1.3202  1.3202  1.2334  0.9562
  0.9562  0.7601  0.6923  0.6923  0.5933  0.5933  0.5250  0.5250  0.6106  0.6106
  0.1871  0.5315  0.5315  0.4424  0.4424  0.3743  0.3743  0.3054  0.3054  0.4086
  0.4086  0.3534  0.3673  0.3673  0.3885

  free energy =  -0.144008872907E+04  energy without entropy=  -0.144001538345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3563(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2369: real time    0.2545
    SETDIJ:  cpu time    0.0261: real time    0.0264
     EDDAV:  cpu time    2.2184: real time    2.2186
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4833: real time    2.5020

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3298251E-04  (-0.4741197E-04)
 number of electron     896.0000019 magnetization 
 augmentation part      199.4474189 magnetization 

  free energy =  -0.144008876205E+04  energy without entropy=  -0.144001543982E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5593: real time    0.5599
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17459.35392-16964.27947-17113.54440   131.65993  -387.20234    61.20150
  Hartree  2343.73206  2735.04399  2613.56046    71.46683  -332.72192    26.14014
  E(xc)   -3985.74138 -3987.58973 -3986.57550     1.01917     2.66251     3.43385
  Local    2806.42227  1918.52934  2186.21814  -201.07351   712.57066   -89.70971
  n-local -2657.59170 -2657.59170 -2657.59170     0.00000     0.00000     0.00000
  augment  1410.60517  1410.60517  1410.60517     0.00000     0.00000     0.00000
  Kinetic 10468.72302 10491.22711 10480.14255    -0.26905     3.75041    -6.69012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.83595   -29.68676   -42.81676     2.80336    -0.94070    -5.62434
  in kB     -34.69102   -21.08824   -30.41523     1.99139    -0.66823    -3.99530
  external pressure =      -28.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -10.10 kB
  Total+kin.   -16.311      -5.203      -8.782       0.142       0.196      -4.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.08876205 eV

  energy  without entropy=    -1440.01543982  energy(sigma->0) =    -1440.06432131
 
 d Force =-0.1764106E+00[-0.304E+00,-0.492E-01]  d Energy =-0.1765257E+00 0.115E-03
 d Force = 0.3145582E+01[ 0.101E+01, 0.528E+01]  d Ewald  = 0.3145260E+01 0.322E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.088762  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.690075 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5269: real time    0.6038
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4618.27       4595.20

    ORTHCH:  cpu time    0.2653: real time    0.2653
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.8466: real time   16.0657


--------------------------------------- Iteration   3564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0648
    SETDIJ:  cpu time    0.0280: real time    0.0323
     EDDAV:  cpu time    3.7414: real time    3.7417
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8745: real time    3.9028

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2145885E+00  (-0.5511386E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4616786 magnetization 

  free energy =  -0.143987414057E+04  energy without entropy=  -0.143980139222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1253: real time    0.1886
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6397: real time    3.6400
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.9229

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8178634E-02  (-0.8828825E-02)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4573664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.1675  2.1675  1.7804  1.7804  1.4232  1.4232  1.3093  1.3093  1.3151  1.0230
  0.8941  0.8941  0.7727  0.7192  0.7192  0.6563  0.6563  0.5512  0.5512  0.1782
  0.5749  0.5075  0.5075  0.3810  0.3810  0.4437  0.4437  0.2790  0.3883  0.3883
  0.4336  0.4336  0.3482  0.3482  0.4219  0.4219  0.3703

  free energy =  -0.143988231921E+04  energy without entropy=  -0.143980920206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1216: real time    0.1471
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3639: real time    3.3642
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5797: real time    3.6061

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3364432E-03  (-0.4711967E-03)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4574188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.2333  2.2333  1.8704  1.8704  1.4409  1.4409  1.3481  1.2370  1.2370  0.9888
  0.9888  0.8464  0.8464  0.7199  0.7199  0.7055  0.7055  0.5602  0.5602  0.1750
  0.5042  0.5042  0.5208  0.5208  0.3769  0.3769  0.4536  0.4536  0.4098  0.4098
  0.3896  0.3896  0.2936  0.4139  0.4139  0.3688  0.3688  0.3569

  free energy =  -0.143988265565E+04  energy without entropy=  -0.143980954336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3564(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1001: real time    0.1194
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2176: real time    2.2178
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3449: real time    2.3648

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3203006E-04  (-0.5190700E-04)
 number of electron     896.0000094 magnetization 
 augmentation part      199.4574188 magnetization 

  free energy =  -0.143988268768E+04  energy without entropy=  -0.143980958246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5679: real time    0.5682
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17469.72388-16970.94588-17099.18641   128.38258  -388.23681    66.15372
  Hartree  2338.32433  2729.32061  2621.62094    68.24603  -333.36974    28.60788
  E(xc)   -3986.08049 -3987.85710 -3986.74362     0.99267     2.52192     3.39146
  Local    2822.61765  1931.26779  2164.78863  -194.82850   714.06827   -97.10228
  n-local -2657.86000 -2657.86000 -2657.86000     0.00000     0.00000     0.00000
  augment  1410.59518  1410.59518  1410.59518     0.00000     0.00000     0.00000
  Kinetic 10469.51135 10492.56452 10480.75835     0.00367     4.01065    -6.51673
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.24734   -28.54636   -41.65840     2.79646    -1.00571    -5.46595
  in kB     -34.27290   -20.27814   -29.59238     1.98648    -0.71441    -3.88278
  external pressure =      -28.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -9.42 kB
  Total+kin.   -15.825      -4.466      -7.973       0.322       0.108      -4.081


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.88268768 eV

  energy  without entropy=    -1439.80958246  energy(sigma->0) =    -1439.85831927
 
 d Force =-0.2058365E+00[-0.333E+00,-0.786E-01]  d Energy =-0.2060744E+00 0.238E-03
 d Force = 0.2678542E+01[ 0.543E+00, 0.481E+01]  d Ewald  = 0.2678230E+01 0.312E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.882688  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.484000 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5273: real time    0.5932
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4618.97       4591.55

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6482: real time   15.9098


--------------------------------------- Iteration   3565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0585
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7276: real time    3.7279
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8548: real time    3.8767

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2433269E+00  (-0.5938256E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.4712860 magnetization 

  free energy =  -0.143963932871E+04  energy without entropy=  -0.143956935516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1571
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6464: real time    3.6466
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8819: real time    3.8979

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8654182E-02  (-0.9287058E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.4707547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.2199  2.2199  2.0141  1.6235  1.6235  1.2857  1.2857  1.0548  1.0548  1.0575
  1.0575  0.7115  0.7115  0.7396  0.5561  0.5561  0.6067  0.6067  0.1951  0.4365
  0.4365  0.4954  0.4954  0.4121  0.4121  0.3774  0.3774  0.3201  0.3201  0.3630
  0.3630  0.4537  0.4537  0.4208  0.3867

  free energy =  -0.143964798289E+04  energy without entropy=  -0.143957824398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1489: real time    0.1623
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4521: real time    3.4524
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6936: real time    3.7082

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3904571E-03  (-0.5005467E-03)
 number of electron     896.0000087 magnetization 
 augmentation part      199.4696887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2146  2.2146  1.9950  1.5951  1.5951  1.3219  1.3219  1.0613  1.0613  1.0351
  1.0351  0.8904  0.7044  0.7044  0.5576  0.5576  0.1865  0.6214  0.5949  0.5949
  0.4365  0.4365  0.4190  0.4190  0.4721  0.4721  0.3786  0.3786  0.3239  0.3239
  0.3837  0.3837  0.4327  0.4327  0.3765  0.3765

  free energy =  -0.143964837335E+04  energy without entropy=  -0.143957882614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3565(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1510: real time    0.1629
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1778: real time    2.1780
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3559: real time    2.3686

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3796705E-04  (-0.5417527E-04)
 number of electron     896.0000087 magnetization 
 augmentation part      199.4696887 magnetization 

  free energy =  -0.143964841132E+04  energy without entropy=  -0.143957880879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.0476: real time    0.0476
    FORNL :  cpu time    0.5753: real time    0.5754
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17479.68429-16976.46300-17085.90660   124.01670  -388.92588    69.43097
  Hartree  2332.89962  2724.44247  2629.30460    64.11052  -334.05337    29.72851
  E(xc)   -3986.45100 -3988.15529 -3986.94401     0.96449     2.35271     3.33469
  Local    2838.56723  1942.14741  2145.00921  -186.58267   715.27244  -101.44233
  n-local -2658.29090 -2658.29090 -2658.29090     0.00000     0.00000     0.00000
  augment  1410.58259  1410.58259  1410.58259     0.00000     0.00000     0.00000
  Kinetic 10470.51256 10494.16673 10481.42425     0.31971     4.33997    -6.21612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.49568   -27.20146   -40.45233     2.82875    -1.01413    -5.16428
  in kB     -33.73894   -19.32278   -28.73564     2.00943    -0.72040    -3.66849
  external pressure =      -27.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.65 kB
  Total+kin.   -15.211      -3.589      -7.139       0.529       0.056      -3.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.64841132 eV

  energy  without entropy=    -1439.57880879  energy(sigma->0) =    -1439.62521048
 
 d Force =-0.2342295E+00[-0.362E+00,-0.107E+00]  d Energy =-0.2342764E+00 0.469E-04
 d Force = 0.2198532E+01[ 0.612E-01, 0.434E+01]  d Ewald  = 0.2198204E+01 0.328E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.648411  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.249724 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5222: real time    0.5934
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4618.55       4592.53

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.8126: real time   16.0107


--------------------------------------- Iteration   3566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7051: real time    3.7054
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8309: real time    3.8596

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2702726E+00  (-0.5698314E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.4868680 magnetization 

  free energy =  -0.143937810072E+04  energy without entropy=  -0.143931642667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0734
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6317: real time    3.6320
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7785: real time    3.7993

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8400871E-02  (-0.9034782E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.4818394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1802  2.1802  2.0176  1.8528  1.4653  1.4653  1.3799  1.1390  1.1390  1.0770
  0.9722  0.9722  0.7215  0.7215  0.5490  0.5490  0.1985  0.6210  0.6210  0.4506
  0.4506  0.5121  0.5121  0.5449  0.5449  0.4014  0.4014  0.3897  0.3897  0.3630
  0.3630  0.3402  0.3402  0.3365  0.4500  0.4500  0.4482  0.4095

  free energy =  -0.143938650159E+04  energy without entropy=  -0.143932441402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0620
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4042: real time    3.4046
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5343: real time    3.5622

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3627475E-03  (-0.4705492E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.4822662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1740  2.1740  1.9962  1.8505  1.4796  1.4796  1.4845  1.1538  1.1538  0.9953
  0.9953  0.9935  0.7222  0.7222  0.5505  0.5505  0.1985  0.6115  0.6115  0.6114
  0.6114  0.4455  0.4455  0.5215  0.5215  0.3334  0.3334  0.3977  0.3977  0.4720
  0.4720  0.4210  0.4210  0.3648  0.3648  0.3533  0.3533  0.4036  0.4036

  free energy =  -0.143938686434E+04  energy without entropy=  -0.143932500458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3566(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2069: real time    0.2235
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2181: real time    2.2184
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4518: real time    2.4688

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3521248E-04  (-0.5011820E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.4822662 magnetization 

  free energy =  -0.143938689955E+04  energy without entropy=  -0.143932495291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5664: real time    0.5665
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17489.20523-16980.89841-17073.66140   118.59011  -389.20539    71.05445
  Hartree  2327.87236  2720.32034  2636.15853    59.34816  -334.65935    29.79094
  E(xc)   -3986.85613 -3988.48396 -3987.18470     0.92834     2.15334     3.26450
  Local    2853.69071  1951.24319  2127.22408  -176.67762   716.01139  -103.04808
  n-local -2658.85673 -2658.85673 -2658.85673     0.00000     0.00000     0.00000
  augment  1410.53467  1410.53467  1410.53467     0.00000     0.00000     0.00000
  Kinetic 10471.70269 10496.00516 10482.16496     0.67995     4.74893    -5.82471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.74915   -25.76723   -39.25207     2.86894    -0.95108    -4.76290
  in kB     -33.20864   -18.30396   -27.88303     2.03797    -0.67561    -3.38336
  external pressure =      -26.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -7.85 kB
  Total+kin.   -14.590      -2.652      -6.314       0.738       0.050      -3.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.38689955 eV

  energy  without entropy=    -1439.32495291  energy(sigma->0) =    -1439.36625067
 
 d Force =-0.2615748E+00[-0.389E+00,-0.134E+00]  d Energy =-0.2615118E+00-0.631E-04
 d Force = 0.1711399E+01[-0.427E+00, 0.385E+01]  d Ewald  = 0.1711088E+01 0.311E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.386900  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.988212 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5203: real time    0.6179
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4620.38       4592.25

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5380: real time   15.8022


--------------------------------------- Iteration   3567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0568
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7349: real time    3.7352
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8629: real time    3.8821

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2976074E+00  (-0.5740852E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4976157 magnetization 

  free energy =  -0.143908925693E+04  energy without entropy=  -0.143903905074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0680: real time    0.0900
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6375: real time    3.6377
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0597
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8225

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8877475E-02  (-0.9470047E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4972312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.0977  2.0977  1.8667  1.7557  1.5034  1.5034  1.2333  1.1203  1.0331  1.0331
  0.7939  0.7939  0.7592  0.6779  0.6779  0.5308  0.5308  0.1829  0.5568  0.5568
  0.5892  0.5892  0.4307  0.4307  0.4629  0.4629  0.3152  0.3152  0.3760  0.3760
  0.4027  0.4027  0.3457  0.4518  0.3987  0.4132

  free energy =  -0.143909813440E+04  energy without entropy=  -0.143904804792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2002: real time    0.2161
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4786: real time    3.4788
       DOS:  cpu time    0.0019: real time    0.0041
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.7917

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3818746E-03  (-0.4790486E-03)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4974649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.0826  2.0826  1.9103  1.7664  1.4838  1.4838  1.3496  1.0340  1.0340  1.0781
  0.7239  0.7239  0.7901  0.7901  0.5293  0.5293  0.6955  0.6688  0.6688  0.2028
  0.4306  0.4306  0.2488  0.3095  0.3095  0.3547  0.3547  0.4424  0.4424  0.4856
  0.4856  0.4860  0.4860  0.3728  0.4417  0.4417  0.4067

  free energy =  -0.143909851628E+04  energy without entropy=  -0.143904833113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3567(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1321: real time    0.1851
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2281: real time    2.2285
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3860: real time    2.4401

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2621642E-04  (-0.4438097E-04)
 number of electron     896.0000010 magnetization 
 augmentation part      199.4974649 magnetization 

  free energy =  -0.143909854250E+04  energy without entropy=  -0.143904845295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5682: real time    0.5685
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17498.26367-16984.32453-17062.40059   112.13643  -389.02041    71.06156
  Hartree  2323.40243  2716.90431  2642.22284    53.77697  -335.23912    28.48468
  E(xc)   -3987.28362 -3988.83259 -3987.45583     0.88463     1.92699     3.18424
  Local    2867.91469  1958.74148  2111.39660  -164.93630   716.30554  -101.55587
  n-local -2659.54852 -2659.54852 -2659.54852     0.00000     0.00000     0.00000
  augment  1410.48125  1410.48125  1410.48125     0.00000     0.00000     0.00000
  Kinetic 10473.03138 10498.03471 10482.97273     1.07115     5.21664    -5.37807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.89754   -24.17537   -37.96299     2.93288    -0.81035    -4.20345
  in kB     -32.60369   -17.17317   -26.96732     2.08340    -0.57564    -2.98596
  external pressure =      -25.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -6.97 kB
  Total+kin.   -13.888      -1.605      -5.430       0.959       0.095      -3.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.09854250 eV

  energy  without entropy=    -1439.04845295  energy(sigma->0) =    -1439.08184598
 
 d Force =-0.2883745E+00[-0.417E+00,-0.160E+00]  d Energy =-0.2883571E+00-0.175E-04
 d Force = 0.1224359E+01[-0.913E+00, 0.336E+01]  d Ewald  = 0.1224039E+01 0.320E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.098542  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.699855 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5382: real time    0.6408
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4617.56       4594.22

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.8675: real time   16.1408


--------------------------------------- Iteration   3568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0597
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7447: real time    3.7451
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8719: real time    3.8959

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3249182E+00  (-0.6443800E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.5159940 magnetization 

  free energy =  -0.143877359812E+04  energy without entropy=  -0.143873891239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1985: real time    0.2095
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6482: real time    3.6485
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.9409: real time    3.9528

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9043282E-02  (-0.9660470E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.5122544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.1064  2.1064  1.9067  1.7828  1.4679  1.4679  1.3830  1.1524  1.1524  1.1161
  0.8581  0.8581  0.7927  0.7927  0.6768  0.6768  0.5541  0.5541  0.6880  0.1787
  0.4857  0.4857  0.4193  0.4193  0.3765  0.3765  0.3231  0.3231  0.3169  0.3169
  0.4656  0.4656  0.5218  0.5009  0.5009  0.4540  0.3997  0.3997  0.4225

  free energy =  -0.143878264141E+04  energy without entropy=  -0.143874803574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0878: real time    0.1013
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3804: real time    3.3807
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5622: real time    3.5766

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4009231E-03  (-0.5008113E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.5132198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.0227  2.0227  1.7665  1.4551  1.4551  1.2822  1.2822  1.1267  1.0612  1.0612
  0.8677  0.8677  0.6928  0.6928  0.5812  0.5812  0.6077  0.6077  0.1776  0.4135
  0.4135  0.5601  0.4618  0.4618  0.3000  0.3000  0.2746  0.4355  0.4355  0.3478
  0.4055  0.4055  0.4157  0.4157  0.4274

  free energy =  -0.143878304233E+04  energy without entropy=  -0.143874832788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3568(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1370: real time    0.1526
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2408: real time    2.2411
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4053: real time    2.4216

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3836067E-04  (-0.5219962E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.5132198 magnetization 

  free energy =  -0.143878308069E+04  energy without entropy=  -0.143874833119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17506.84342-16986.81600-17052.07398   104.68870  -388.32747    69.50488
  Hartree  2319.07289  2714.39163  2647.83037    47.52205  -335.76854    25.98989
  E(xc)   -3987.73009 -3989.19684 -3987.76659     0.83059     1.67411     3.09541
  Local    2881.62478  1964.49285  2097.06325  -151.52218   716.08811   -97.23839
  n-local -2660.38472 -2660.38472 -2660.38472     0.00000     0.00000     0.00000
  augment  1410.40499  1410.40499  1410.40499     0.00000     0.00000     0.00000
  Kinetic 10474.46327 10500.22062 10483.89545     1.48781     5.75288    -4.90230
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.02378   -22.51895   -36.66271     3.00697    -0.58090    -3.55050
  in kB     -31.98301   -15.99652   -26.04366     2.13602    -0.41265    -2.52213
  external pressure =      -24.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.07 kB
  Total+kin.   -13.168      -0.512      -4.541       1.180       0.200      -2.668


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.78308069 eV

  energy  without entropy=    -1438.74833119  energy(sigma->0) =    -1438.77149752
 
 d Force =-0.3155409E+00[-0.445E+00,-0.186E+00]  d Energy =-0.3154618E+00-0.790E-04
 d Force = 0.7447754E+00[-0.139E+01, 0.288E+01]  d Ewald  = 0.7444758E+00 0.300E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.783081  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.384393 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5285: real time    0.5929
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4616.58       4594.36

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.7660: real time   15.9582


--------------------------------------- Iteration   3569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0594
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7593: real time    3.7596
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8855: real time    3.9090

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3539209E+00  (-0.6868690E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5317019 magnetization 

  free energy =  -0.143842912141E+04  energy without entropy=  -0.143841129811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1659: real time    0.1824
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6178: real time    3.6181
       DOS:  cpu time    0.0019: real time    0.0074
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8772: real time    3.9001

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9579877E-02  (-0.1019398E-01)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5285770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7683
  2.1423  1.9729  1.7302  1.4989  1.4989  1.4412  1.4412  1.2857  0.9896  0.9896
  0.8768  0.8768  0.7129  0.7129  0.7294  0.7294  0.5878  0.5878  0.1723  0.4240
  0.4240  0.6085  0.2726  0.2973  0.2973  0.4256  0.4256  0.5213  0.4689  0.4689
  0.4335  0.4335  0.3382  0.3499  0.4186  0.4186  0.4254

  free energy =  -0.143843870129E+04  energy without entropy=  -0.143842077522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1820: real time    0.2065
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4001: real time    3.4004
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6760: real time    3.7013

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4374163E-03  (-0.5279064E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5291213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.0874  2.0874  1.6439  1.5091  1.5091  1.4562  1.4562  1.3169  0.9448  0.9448
  0.9321  0.9321  0.7459  0.7459  0.7402  0.7402  0.6117  0.6117  0.6759  0.1668
  0.4253  0.4253  0.4431  0.4431  0.5090  0.5090  0.2730  0.3166  0.3166  0.4358
  0.4358  0.4088  0.4088  0.3859  0.3859  0.3524  0.3524  0.4275

  free energy =  -0.143843913870E+04  energy without entropy=  -0.143842126465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3569(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1663: real time    0.1838
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2498: real time    2.2503
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4441: real time    2.4626

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4305504E-04  (-0.5578557E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.5291213 magnetization 

  free energy =  -0.143843918176E+04  energy without entropy=  -0.143842131291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5653: real time    0.5657
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17514.93220-16988.44717-17042.63553    96.27864  -387.09421    66.44720
  Hartree  2315.10547  2712.42723  2652.66846    40.50828  -336.12931    22.29034
  E(xc)   -3988.19165 -3989.57667 -3988.11642     0.76556     1.39501     3.00035
  Local    2894.54461  1968.87590  2084.44898  -136.37570   715.21856   -90.09451
  n-local -2661.32759 -2661.32759 -2661.32759     0.00000     0.00000     0.00000
  augment  1410.30128  1410.30128  1410.30128     0.00000     0.00000     0.00000
  Kinetic 10475.97734 10502.52146 10484.98734     1.92230     6.35467    -4.42492
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.15422   -20.85704   -35.30496     3.09908    -0.25528    -2.78155
  in kB     -31.36531   -14.81597   -25.07917     2.20145    -0.18134    -1.97590
  external pressure =      -23.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -5.16 kB
  Total+kin.   -12.451       0.587      -3.614       1.403       0.371      -2.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.43918176 eV

  energy  without entropy=    -1438.42131291  energy(sigma->0) =    -1438.43322547
 
 d Force =-0.3439032E+00[-0.476E+00,-0.212E+00]  d Energy =-0.3438989E+00-0.426E-05
 d Force = 0.2819311E+00[-0.185E+01, 0.241E+01]  d Ewald  = 0.2816383E+00 0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.439182  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.040494 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5263: real time    0.7329
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36874.27 KBytes
  max/ min on nodes  :       4619.67       4597.03

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.8815: real time   16.2354


--------------------------------------- Iteration   3570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0585
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7405: real time    3.7409
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8653: real time    3.8891

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3815250E+00  (-0.4756933E-02)
 number of electron     896.0000053 magnetization 
 augmentation part      199.5486875 magnetization 

  free energy =  -0.143805761371E+04  energy without entropy=  -0.143805575250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0953
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6186: real time    3.6190
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7904: real time    3.8085

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7976563E-02  (-0.8598584E-02)
 number of electron     896.0000053 magnetization 
 augmentation part      199.5472230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  2.1532  2.0064  1.5332  1.3899  1.3899  1.3814  1.2452  1.2452  0.9408  0.9408
  0.7719  0.7719  0.8005  0.8005  0.6853  0.6853  0.5355  0.5355  0.4545  0.4545
  0.1755  0.5511  0.5511  0.3631  0.3631  0.4272  0.4272  0.2770  0.2770  0.3091
  0.3091  0.4491  0.4491  0.4247  0.3760

  free energy =  -0.143806559028E+04  energy without entropy=  -0.143806369503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0607
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.3969: real time    3.3972
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5376: real time    3.5542

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3445805E-03  (-0.4523878E-03)
 number of electron     896.0000053 magnetization 
 augmentation part      199.5473631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7590
  2.1527  2.0180  1.6775  1.3987  1.3987  1.2207  1.2207  1.2460  1.1867  0.9216
  0.9216  0.8913  0.7526  0.7526  0.6576  0.6576  0.5667  0.5667  0.1696  0.4514
  0.4514  0.5431  0.5431  0.4213  0.4213  0.4597  0.4597  0.3718  0.3718  0.2741
  0.3030  0.3030  0.3028  0.4792  0.4145  0.3768

  free energy =  -0.143806593486E+04  energy without entropy=  -0.143806413496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3570(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0862
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1744: real time    2.1746
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2647: real time    2.2887

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2786687E-04  (-0.4837774E-04)
 number of electron     896.0000053 magnetization 
 augmentation part      199.5473631 magnetization 

  free energy =  -0.143806596272E+04  energy without entropy=  -0.143806420189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2063: real time    0.2064
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17522.52048-16989.29015-17034.05077    86.93224  -385.30204    61.95862
  Hartree  2311.42021  2711.11078  2657.08900    32.80299  -336.43721    17.51236
  E(xc)   -3988.65396 -3989.96327 -3988.49488     0.68957     1.09266     2.90059
  Local    2906.82756  1971.93146  2073.23145  -119.57497   713.81726   -80.33602
  n-local -2662.35262 -2662.35262 -2662.35262     0.00000     0.00000     0.00000
  augment  1410.19584  1410.19584  1410.19584     0.00000     0.00000     0.00000
  Kinetic 10477.54974 10504.91202 10486.26900     2.36828     7.00138    -3.97219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.16519   -19.08742   -33.74446     3.21810     0.17205    -1.93664
  in kB     -30.66275   -13.55890   -23.97066     2.28601     0.12222    -1.37571
  external pressure =      -22.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -4.14 kB
  Total+kin.   -11.655       1.770      -2.545       1.634       0.612      -1.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.06596272 eV

  energy  without entropy=    -1438.06420189  energy(sigma->0) =    -1438.06537578
 
 d Force =-0.3732125E+00[-0.506E+00,-0.240E+00]  d Energy =-0.3732190E+00 0.658E-05
 d Force =-0.1532449E+00[-0.228E+01, 0.197E+01]  d Ewald  =-0.1534991E+00 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.065963  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.667275 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5252: real time    0.5849
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4623.89       4598.02

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4483: real time   15.7207


--------------------------------------- Iteration   3571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0576
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7635: real time    3.7638
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8893: real time    3.9113

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4124093E+00  (-0.5362868E-02)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5683136 magnetization 

  free energy =  -0.143765352551E+04  energy without entropy=  -0.143766521387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0652: real time    0.0831
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6228: real time    3.6231
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8016

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9115920E-02  (-0.9706472E-02)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5663533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1401  2.1401  1.7725  1.4302  1.4302  1.3463  1.3463  1.2663  1.2663  0.9344
  0.9344  0.9162  0.7592  0.7592  0.6809  0.6809  0.1377  0.5887  0.5887  0.4618
  0.4618  0.5211  0.5211  0.5283  0.5283  0.3667  0.3667  0.4501  0.4501  0.2669
  0.2989  0.2989  0.3084  0.4289  0.4289  0.4261  0.3995  0.3900

  free energy =  -0.143766264143E+04  energy without entropy=  -0.143767427425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4368: real time    3.4372
       DOS:  cpu time    0.0020: real time    1.1028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5782: real time    4.7058

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4353468E-03  (-0.4983594E-03)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5669240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1466  2.1466  1.7741  1.4401  1.4401  1.3445  1.3445  1.2701  1.2701  0.9431
  0.9431  0.7736  0.7736  0.8670  0.7743  0.7743  0.1248  0.6533  0.6533  0.5588
  0.5588  0.4336  0.4336  0.5442  0.5442  0.3869  0.3869  0.4785  0.4785  0.3648
  0.3648  0.2883  0.2883  0.3089  0.4260  0.4260  0.3325  0.3731  0.3857

  free energy =  -0.143766307678E+04  energy without entropy=  -0.143767482619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3571(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0728: real time    0.1384
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2281: real time    2.2283
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3285: real time    2.3946

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4463831E-04  (-0.5500422E-04)
 number of electron     896.0000114 magnetization 
 augmentation part      199.5669240 magnetization 

  free energy =  -0.143766312142E+04  energy without entropy=  -0.143767482039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0592
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17529.59809-16989.41527-17026.29679    76.66847  -382.94577    56.11269
  Hartree  2308.02810  2710.59962  2660.96864    24.42322  -336.56665    11.72913
  E(xc)   -3989.11120 -3990.34590 -3988.89853     0.60201     0.76887     2.79813
  Local    2918.46521  1973.58881  2063.49783  -101.13756   711.74117   -68.11551
  n-local -2663.54624 -2663.54624 -2663.54624     0.00000     0.00000     0.00000
  augment  1410.09403  1410.09403  1410.09403     0.00000     0.00000     0.00000
  Kinetic 10479.19128 10507.33849 10487.76841     2.83421     7.67949    -3.55211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.10838   -17.31793   -32.04412     3.39036     0.67711    -1.02766
  in kB     -29.91204   -12.30194   -22.76280     2.40837     0.48099    -0.73001
  external pressure =      -21.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -3.08 kB
  Total+kin.   -10.819       2.964      -1.380       1.888       0.908      -0.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.66312142 eV

  energy  without entropy=    -1437.67482039  energy(sigma->0) =    -1437.66702108
 
 d Force =-0.4027811E+00[-0.537E+00,-0.268E+00]  d Energy =-0.4028413E+00 0.602E-04
 d Force =-0.5509157E+00[-0.267E+01, 0.157E+01]  d Ewald  =-0.5511211E+00 0.205E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1212


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    3.0238

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.663121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.264434 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5219: real time    0.7404
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36880.03 KBytes
  max/ min on nodes  :       4620.94       4599.70

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.6252: real time   21.0959


--------------------------------------- Iteration   3572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0606
    SETDIJ:  cpu time    0.0264: real time    0.0276
     EDDAV:  cpu time    3.7207: real time    3.7213
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8478: real time    3.8746

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4419418E+00  (-0.6119527E-02)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5890235 magnetization 

  free energy =  -0.143722113502E+04  energy without entropy=  -0.143724255267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0778
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6171: real time    3.6176
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7892

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9707814E-02  (-0.1027983E-01)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5886189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7511
  2.1754  1.9472  1.6101  1.6101  1.3768  1.3768  1.1704  1.1704  0.8750  0.8750
  0.8877  0.8877  0.8749  0.7472  0.7472  0.6312  0.6312  0.1496  0.4897  0.4897
  0.4160  0.4160  0.5746  0.2562  0.3845  0.3845  0.4223  0.4223  0.3344  0.3344
  0.3223  0.4245  0.4245  0.4230  0.4051  0.3733

  free energy =  -0.143723084283E+04  energy without entropy=  -0.143725254426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0665: real time    0.0823
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3955: real time    3.3958
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5577: real time    3.5746

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4343016E-03  (-0.5392934E-03)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5887529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7466
  2.1761  1.9747  1.6142  1.6142  1.3843  1.3843  1.1658  1.1658  0.9301  0.9301
  0.8904  0.8904  0.7405  0.7405  0.8573  0.6378  0.6378  0.1544  0.6284  0.4905
  0.4905  0.4195  0.4195  0.2731  0.2731  0.5049  0.3552  0.3552  0.4302  0.4302
  0.3927  0.3927  0.3206  0.3579  0.4201  0.3987  0.3839

  free energy =  -0.143723127713E+04  energy without entropy=  -0.143725281766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3572(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2296: real time    0.2434
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2022: real time    2.2025
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4591: real time    2.4735

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3981214E-04  (-0.5580471E-04)
 number of electron     896.0000238 magnetization 
 augmentation part      199.5887529 magnetization 

  free energy =  -0.143723131694E+04  energy without entropy=  -0.143725297764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0408: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17536.15358-16988.89006-17019.36562    65.49943  -380.03211    48.98282
  Hartree  2305.18322  2710.57307  2664.23464    15.28429  -336.55468     4.94018
  E(xc)   -3989.55671 -3990.72129 -3989.31841     0.50162     0.43086     2.69425
  Local    2929.15212  1974.24626  2055.29136   -80.99759   709.06239   -53.50515
  n-local -2664.88678 -2664.88678 -2664.88678     0.00000     0.00000     0.00000
  augment  1410.00929  1410.00929  1410.00929     0.00000     0.00000     0.00000
  Kinetic 10480.91624 10509.77461 10489.50100     3.32589     8.34290    -3.17685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.96768   -15.52637   -30.16601     3.61364     1.24935    -0.06476
  in kB     -29.10173   -11.02928   -21.42867     2.56698     0.88749    -0.04600
  external pressure =      -20.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -1.95 kB
  Total+kin.    -9.936       4.190      -0.092       2.162       1.252      -0.083


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.23131694 eV

  energy  without entropy=    -1437.25297764  energy(sigma->0) =    -1437.23853718
 
 d Force =-0.4318165E+00[-0.567E+00,-0.297E+00]  d Energy =-0.4318045E+00-0.120E-04
 d Force =-0.9008034E+00[-0.302E+01, 0.121E+01]  d Ewald  =-0.9009267E+00 0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.231317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.832630 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5324: real time    0.5891
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4619.67       4597.59

    ORTHCH:  cpu time    0.2968: real time    0.2968
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.6761: real time   17.3145


--------------------------------------- Iteration   3573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0639
    SETDIJ:  cpu time    0.0298: real time    0.0299
     EDDAV:  cpu time    3.7729: real time    3.7733
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9081: real time    3.9311

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4681869E+00  (-0.5637072E-02)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6123954 magnetization 

  free energy =  -0.143676309021E+04  energy without entropy=  -0.143679106657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1698: real time    0.1893
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6336: real time    3.6339
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8985: real time    3.9191

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9072560E-02  (-0.9667685E-02)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6109829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  2.1831  2.0099  1.5712  1.5712  1.3902  1.3902  1.3315  1.2488  0.9970  0.9970
  0.8810  0.8810  0.7322  0.7322  0.7217  0.7217  0.7656  0.1578  0.5947  0.5947
  0.5047  0.5047  0.4160  0.4160  0.5350  0.4330  0.4330  0.2920  0.2920  0.2849
  0.3676  0.3676  0.3072  0.4340  0.4340  0.3443  0.4276  0.4276  0.3819

  free energy =  -0.143677216277E+04  energy without entropy=  -0.143680015905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1200: real time    0.1371
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4264: real time    3.4267
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6402: real time    3.6584

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4174192E-03  (-0.5002525E-03)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6114411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7341
  1.9803  1.9803  1.5839  1.5839  1.3623  1.1031  1.1031  0.9843  0.9843  0.9335
  0.9335  0.7963  0.7963  0.6709  0.6709  0.7223  0.6168  0.4734  0.4734  0.4410
  0.4410  0.4562  0.4562  0.2249  0.2892  0.2892  0.3625  0.3625  0.3014  0.3014
  0.3671  0.3671  0.4500  0.4161  0.4161

  free energy =  -0.143677258019E+04  energy without entropy=  -0.143680036656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3573(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1502: real time    0.1679
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2435: real time    2.2438
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4211: real time    2.4395

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3590744E-04  (-0.6037297E-04)
 number of electron     896.0000325 magnetization 
 augmentation part      199.6114411 magnetization 

  free energy =  -0.143677261609E+04  energy without entropy=  -0.143680046441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0579
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17542.16798-16987.78221-17013.26487    53.43096  -376.58190    40.64184
  Hartree  2302.65065  2711.01632  2666.97011     5.59590  -336.32873    -2.66735
  E(xc)   -3989.99305 -3991.09144 -3989.75944     0.38892     0.08007     2.58799
  Local    2939.03044  1973.93689  2048.47329   -59.37209   705.73590   -36.81945
  n-local -2666.36345 -2666.36345 -2666.36345     0.00000     0.00000     0.00000
  augment  1409.91842  1409.91842  1409.91842     0.00000     0.00000     0.00000
  Kinetic 10482.74484 10512.20404 10491.48862     3.85361     8.96380    -2.82790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.81162   -13.79291   -28.16880     3.89730     1.86914     0.91513
  in kB     -28.28051    -9.79790   -20.00994     2.76848     1.32776     0.65007
  external pressure =      -19.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -0.80 kB
  Total+kin.    -9.058       5.396       1.277       2.461       1.631       0.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.77261609 eV

  energy  without entropy=    -1436.80046441  energy(sigma->0) =    -1436.78189886
 
 d Force =-0.4587405E+00[-0.595E+00,-0.323E+00]  d Energy =-0.4587009E+00-0.397E-04
 d Force =-0.1194178E+01[-0.330E+01, 0.915E+00]  d Ewald  =-0.1194201E+01 0.236E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0059
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.772616  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.373929 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5311: real time    0.6008
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4623.33       4595.91

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.9519: real time   16.1623


--------------------------------------- Iteration   3574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0593
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7311: real time    3.7315
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8577: real time    3.8806

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4912047E+00  (-0.5957237E-02)
 number of electron     896.0000266 magnetization 
 augmentation part      199.6340961 magnetization 

  free energy =  -0.143628137552E+04  energy without entropy=  -0.143631205724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1461: real time    0.1584
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6448: real time    3.6452
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8843: real time    3.8978

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9026748E-02  (-0.9633746E-02)
 number of electron     896.0000266 magnetization 
 augmentation part      199.6321342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7428
  1.9941  1.9941  1.6452  1.6452  1.3786  1.1247  1.1247  1.1258  1.1258  0.9358
  0.9358  0.8450  0.8450  0.8491  0.6604  0.6412  0.6412  0.4265  0.4265  0.5188
  0.5188  0.4536  0.4536  0.2612  0.3088  0.3088  0.3211  0.3211  0.3187  0.4502
  0.4502  0.3996  0.3996  0.3871  0.3871  0.4297  0.4297

  free energy =  -0.143629040227E+04  energy without entropy=  -0.143632121451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0812
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4100: real time    3.4104
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5676: real time    3.5869

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4256451E-03  (-0.5113101E-03)
 number of electron     896.0000266 magnetization 
 augmentation part      199.6333521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7448
  1.9936  1.9936  1.6597  1.6597  1.3796  1.1813  1.1813  1.1193  1.1193  0.9686
  0.9686  0.8360  0.8360  0.8582  0.6591  0.6591  0.6431  0.4550  0.4550  0.5271
  0.5271  0.4894  0.4894  0.2238  0.3909  0.3909  0.4889  0.4889  0.3915  0.3915
  0.4223  0.4223  0.2986  0.3166  0.3166  0.3603  0.3603  0.3809

  free energy =  -0.143629082791E+04  energy without entropy=  -0.143632164228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3574(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0600
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1832: real time    2.1835
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2455: real time    2.2717

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2475658E-04  (-0.5344562E-04)
 number of electron     896.0000266 magnetization 
 augmentation part      199.6333521 magnetization 

  free energy =  -0.143629085267E+04  energy without entropy=  -0.143632166297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5606: real time    0.5607
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17547.61412-16986.16116-17008.01670    40.46369  -372.62964    31.15981
  Hartree  2299.99042  2712.13468  2669.53512    -4.87814  -335.91380   -11.17090
  E(xc)   -3990.42509 -3991.46800 -3990.22706     0.26916    -0.27771     2.47936
  Local    2948.53910  1972.50347  2042.72148   -35.96478   701.83600   -18.08607
  n-local -2667.93022 -2667.93022 -2667.93022     0.00000     0.00000     0.00000
  augment  1409.80185  1409.80185  1409.80185     0.00000     0.00000     0.00000
  Kinetic 10484.60000 10514.56970 10493.62873     4.36006     9.50708    -2.49494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.66953   -12.18115   -26.11828     4.24999     2.52193     1.88725
  in kB     -27.46922    -8.65298   -18.55333     3.01902     1.79147     1.34062
  external pressure =      -18.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      0.34 kB
  Total+kin.    -8.210       6.542       2.678       2.790       2.038       1.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.29085267 eV

  energy  without entropy=    -1436.32166297  energy(sigma->0) =    -1436.30112277
 
 d Force =-0.4819811E+00[-0.618E+00,-0.346E+00]  d Energy =-0.4817634E+00-0.218E-03
 d Force =-0.1423286E+01[-0.353E+01, 0.680E+00]  d Ewald  =-0.1423182E+01-0.104E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0061
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.290853  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.892165 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5298: real time    0.6521
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4624.17       4593.94

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.5307: real time   15.7931


--------------------------------------- Iteration   3575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0607
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7729: real time    3.7733
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8992: real time    3.9236

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5077034E+00  (-0.5011413E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.6545238 magnetization 

  free energy =  -0.143578312450E+04  energy without entropy=  -0.143581474334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.0997
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6275: real time    3.6279
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8073: real time    3.8209

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7599159E-02  (-0.8362728E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.6521618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  1.8888  1.8163  1.7098  1.7098  1.5394  1.3322  0.9816  0.9816  1.0255  1.0255
  1.0334  0.9100  0.9100  0.7749  0.6366  0.6366  0.3908  0.3908  0.5379  0.5379
  0.4314  0.4314  0.2508  0.4969  0.4969  0.4357  0.4357  0.4068  0.4068  0.3060
  0.3392  0.3392  0.3461  0.3933  0.3933

  free energy =  -0.143579072366E+04  energy without entropy=  -0.143582176911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0619
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5500: real time    3.5504
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6868: real time    3.7064

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3283502E-03  (-0.5615481E-03)
 number of electron     896.0000127 magnetization 
 augmentation part      199.6546173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7590
  1.9402  1.7141  1.7141  1.8044  1.6721  1.1126  1.1106  1.1106  0.9602  0.9602
  1.0020  1.0020  0.8826  0.7461  0.7461  0.6733  0.5473  0.5473  0.3925  0.3925
  0.4656  0.4656  0.4704  0.4704  0.4538  0.4538  0.3987  0.3987  0.3942  0.3942
  0.3158  0.3158  0.3889  0.3409  0.2784  0.2866

  free energy =  -0.143579105201E+04  energy without entropy=  -0.143582252593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3575(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0712: real time    0.0955
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3141: real time    2.3145
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4128: real time    2.4377

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.5990129E-05  (-0.7177142E-04)
 number of electron     896.0000127 magnetization 
 augmentation part      199.6546173 magnetization 

  free energy =  -0.143579104602E+04  energy without entropy=  -0.143582248222E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5580: real time    0.5584
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17552.45515-16984.09837-17003.65413    26.59746  -368.22436    20.60234
  Hartree  2298.17713  2713.59009  2671.23826   -15.90042  -335.66101   -20.22616
  E(xc)   -3990.85167 -3991.84815 -3990.71605     0.14346    -0.62977     2.37057
  Local    2956.58768  1970.31785  2038.66035   -11.05996   697.79881     2.23931
  n-local -2669.62303 -2669.62303 -2669.62303     0.00000     0.00000     0.00000
  augment  1409.64086  1409.64086  1409.64086     0.00000     0.00000     0.00000
  Kinetic 10486.51344 10516.87197 10495.92282     4.84817     9.92123    -2.18483
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.64222   -10.78025   -24.16241     4.62870     3.20489     2.80124
  in kB     -26.73946    -7.65784   -17.16396     3.28804     2.27662     1.98988
  external pressure =      -17.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      1.37 kB
  Total+kin.    -7.465       7.568       4.007       3.116       2.471       2.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79104602 eV

  energy  without entropy=    -1435.82248222  energy(sigma->0) =    -1435.80152475
 
 d Force =-0.5000331E+00[-0.635E+00,-0.365E+00]  d Energy =-0.4998066E+00-0.226E-03
 d Force =-0.1584492E+01[-0.368E+01, 0.514E+00]  d Ewald  =-0.1584248E+01-0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.791046  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.392359 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5270: real time    0.5936
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4622.20       4591.83

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.8571: real time   16.0576


--------------------------------------- Iteration   3576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0606
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7838: real time    3.7842
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9110: real time    3.9352

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5208748E+00  (-0.5683020E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6743112 magnetization 

  free energy =  -0.143527017718E+04  energy without entropy=  -0.143529981278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1043: real time    0.1168
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6496: real time    3.6499
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.8474: real time    3.8619

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8662165E-02  (-0.9498194E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6746520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  1.9214  1.7526  1.7526  1.7457  1.7457  1.5577  1.1873  1.1873  1.0463  0.9461
  0.9461  0.8948  0.8948  0.7674  0.7251  0.7251  0.6393  0.6005  0.6005  0.5545
  0.5545  0.3761  0.3761  0.4277  0.4277  0.2700  0.2700  0.4716  0.4716  0.4038
  0.4038  0.3842  0.3842  0.3294  0.3378  0.3888  0.3888  0.4191

  free energy =  -0.143527883935E+04  energy without entropy=  -0.143530890581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1360: real time    0.1659
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3948: real time    3.3951
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6257: real time    3.6568

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3374963E-03  (-0.5772545E-03)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6745540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.1719  1.9211  1.7643  1.7643  1.7214  1.2430  1.2430  1.2033  1.2033  0.9585
  0.9585  0.8935  0.8935  0.8675  0.7391  0.7391  0.5567  0.5567  0.6037  0.6037
  0.3693  0.3693  0.2362  0.5588  0.4076  0.4076  0.4031  0.4031  0.4655  0.4655
  0.4204  0.4204  0.3743  0.3743  0.3363  0.3363  0.4009  0.4009  0.3543

  free energy =  -0.143527917684E+04  energy without entropy=  -0.143530920606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3576(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1215: real time    0.1408
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    2.2831: real time    2.2835
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4329: real time    2.4530

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.1482702E-05  (-0.6982057E-04)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6745540 magnetization 

  free energy =  -0.143527917536E+04  energy without entropy=  -0.143530932914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17556.64108-16981.66977-17000.21916    11.83695  -363.42878     9.03103
  Hartree  2296.34873  2714.50697  2672.14724   -27.55528  -334.71739   -30.09361
  E(xc)   -3991.26302 -3992.22480 -3991.21478     0.01375    -0.97394     2.26417
  Local    2963.85070  1968.22743  2036.09239    15.47496   692.77398    24.33071
  n-local -2671.43014 -2671.43014 -2671.43014     0.00000     0.00000     0.00000
  augment  1409.46582  1409.46582  1409.46582     0.00000     0.00000     0.00000
  Kinetic 10488.54486 10519.17476 10498.42053     5.28520    10.20421    -1.89603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.75562    -9.58121   -22.36957     5.05558     3.85808     3.63628
  in kB     -26.10966    -6.80609   -15.89041     3.59127     2.74062     2.58306
  external pressure =      -16.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      2.29 kB
  Total+kin.    -6.846       8.486       5.216       3.455       2.891       2.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.27917536 eV

  energy  without entropy=    -1435.30932914  energy(sigma->0) =    -1435.28922662
 
 d Force =-0.5118314E+00[-0.646E+00,-0.378E+00]  d Energy =-0.5118707E+00 0.392E-04
 d Force =-0.1677788E+01[-0.377E+01, 0.417E+00]  d Ewald  =-0.1677392E+01-0.396E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0065
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.279175  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.880488 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5368: real time    0.6022
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4622.06       4590.70

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.7996: real time   16.0095


--------------------------------------- Iteration   3577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0598
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7408: real time    3.7411
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    3.8681: real time    3.8930

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5279385E+00  (-0.7223997E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6946494 magnetization 

  free energy =  -0.143475123832E+04  energy without entropy=  -0.143477904357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0576: real time    0.0794
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6674: real time    3.6678
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8183: real time    3.8410

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1037126E-01  (-0.1129820E-01)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6964845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.0206  1.8225  1.8225  1.8150  1.4155  1.4155  1.4231  1.0767  1.0767  0.8980
  0.8980  0.9284  0.7964  0.7964  0.5779  0.5779  0.6184  0.6184  0.5377  0.5377
  0.3573  0.3573  0.4560  0.4560  0.3664  0.3664  0.4690  0.4690  0.2666  0.4644
  0.2873  0.4041  0.3677  0.3677  0.3269  0.3483

  free energy =  -0.143476160958E+04  energy without entropy=  -0.143478924095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0809
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4688: real time    3.4696
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6187: real time    3.6460

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3972113E-03  (-0.6953887E-03)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6945982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.0479  1.8257  1.8257  1.7999  1.4033  1.4033  1.4100  1.1068  1.1068  1.0246
  0.9377  0.9377  0.7859  0.7859  0.6310  0.6310  0.6195  0.6195  0.3639  0.3639
  0.4521  0.4521  0.5364  0.5364  0.2713  0.2713  0.3631  0.3631  0.4753  0.4753
  0.3650  0.3650  0.4727  0.3360  0.3647  0.3647  0.4140

  free energy =  -0.143476200679E+04  energy without entropy=  -0.143478962291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3577(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2478: real time    0.2606
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3265: real time    2.3268
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.6024: real time    2.6159

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1214157E-04  (-0.8116676E-04)
 number of electron     895.9999824 magnetization 
 augmentation part      199.6945982 magnetization 

  free energy =  -0.143476201893E+04  energy without entropy=  -0.143478965678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17560.11252-16978.95983-16997.75397    -3.80309  -358.31701    -3.49465
  Hartree  2295.21322  2715.95160  2672.81287   -39.95969  -333.97814   -40.36671
  E(xc)   -3991.65230 -3992.59367 -3991.72089    -0.11013    -1.31044     2.15958
  Local    2969.74321  1965.43638  2034.74423    43.76639   687.75614    47.70423
  n-local -2673.34862 -2673.34862 -2673.34862     0.00000     0.00000     0.00000
  augment  1409.27595  1409.27595  1409.27595     0.00000     0.00000     0.00000
  Kinetic 10490.61441 10521.37066 10501.02237     5.61832    10.35210    -1.62708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.89814    -8.49900   -20.59954     5.51179     4.50265     4.37537
  in kB     -25.50054    -6.03733   -14.63305     3.91534     3.19849     3.10808
  external pressure =      -15.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      3.16 kB
  Total+kin.    -6.272       9.356       6.402       3.794       3.314       3.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76201893 eV

  energy  without entropy=    -1434.78965678  energy(sigma->0) =    -1434.77123155
 
 d Force =-0.5168420E+00[-0.650E+00,-0.384E+00]  d Energy =-0.5171564E+00 0.314E-03
 d Force =-0.1704298E+01[-0.380E+01, 0.389E+00]  d Ewald  =-0.1703731E+01-0.567E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0066
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.762019  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.363332 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5332: real time    0.5984
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4623.75       4594.64

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.8508: real time   16.1135


--------------------------------------- Iteration   3578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0595
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7757: real time    3.7760
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9026: real time    3.9261

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5266881E+00  (-0.6141455E-02)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7139919 magnetization 

  free energy =  -0.143423531871E+04  energy without entropy=  -0.143425895350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0692
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.6180: real time    3.6186
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7603: real time    3.7838

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9952321E-02  (-0.1070424E-01)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7166032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.0409  1.9423  1.8534  1.8534  1.4871  1.4246  1.4246  1.2659  1.0499  1.0499
  0.9327  0.9327  0.8594  0.8594  0.6172  0.6172  0.6559  0.6559  0.6635  0.3513
  0.3513  0.3621  0.3621  0.4544  0.4544  0.4993  0.4993  0.5074  0.4238  0.4238
  0.2827  0.3057  0.3057  0.3030  0.3673  0.3673  0.4012  0.4320  0.4711

  free energy =  -0.143424527103E+04  energy without entropy=  -0.143426933469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1565: real time    0.1722
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4244: real time    3.4248
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6750: real time    3.6919

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4589211E-03  (-0.6153608E-03)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7157750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1009  1.8013  1.6675  1.6675  1.6433  1.3052  1.3052  1.1780  1.1780  0.8323
  0.8323  0.8545  0.6017  0.6017  0.6529  0.6529  0.6654  0.6654  0.6320  0.3764
  0.3764  0.4585  0.4585  0.2755  0.2755  0.4480  0.4480  0.3654  0.3654  0.4541
  0.3426  0.3426  0.3512  0.3870  0.3870

  free energy =  -0.143424572995E+04  energy without entropy=  -0.143426973634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3578(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2691: real time    0.2837
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2980: real time    2.2982
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5941: real time    2.6093

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3513828E-04  (-0.7580118E-04)
 number of electron     895.9999801 magnetization 
 augmentation part      199.7157750 magnetization 

  free energy =  -0.143424576509E+04  energy without entropy=  -0.143426986692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5626: real time    0.5627
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0643: real time    0.0655
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17562.79592-16976.06120-16996.29807   -20.29596  -352.97430   -16.91627
  Hartree  2294.33247  2717.74736  2673.13941   -52.74792  -333.03213   -51.26488
  E(xc)   -3992.00482 -3992.93883 -3992.20861    -0.22611    -1.63135     2.06396
  Local    2974.66630  1962.24289  2034.76362    73.40411   682.34609    72.53186
  n-local -2675.35315 -2675.35315 -2675.35315     0.00000     0.00000     0.00000
  augment  1409.13408  1409.13408  1409.13408     0.00000     0.00000     0.00000
  Kinetic 10492.76414 10523.47181 10503.70895     5.84094    10.36349    -1.40957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.88838    -7.38852   -18.74525     5.97506     5.07180     5.00511
  in kB     -24.78324    -5.24850   -13.31584     4.24443     3.60280     3.55542
  external pressure =      -14.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      4.10 kB
  Total+kin.    -5.618      10.283       7.643       4.115       3.694       3.959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.24576509 eV

  energy  without entropy=    -1434.26986692  energy(sigma->0) =    -1434.25379903
 
 d Force =-0.5154819E+00[-0.648E+00,-0.383E+00]  d Energy =-0.5162538E+00 0.772E-03
 d Force =-0.1671573E+01[-0.377E+01, 0.423E+00]  d Ewald  =-0.1670858E+01-0.715E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0066
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.245765  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.847078 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5272: real time    0.6221
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4625.86       4595.34

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   16.0017: real time   16.2287


--------------------------------------- Iteration   3579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0579
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7716: real time    3.7720
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8972: real time    3.9184

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5190508E+00  (-0.5340063E-02)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7372941 magnetization 

  free energy =  -0.143372667911E+04  energy without entropy=  -0.143374661413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0877
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6640: real time    3.6644
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8199: real time    3.8460

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9123968E-02  (-0.9851469E-02)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7367889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.1371  1.8252  1.8252  1.5259  1.5259  1.4159  1.4159  1.2068  1.2068  0.9607
  0.9092  0.9092  0.7722  0.7722  0.6733  0.6733  0.6302  0.6302  0.3822  0.3822
  0.4625  0.4625  0.5291  0.5291  0.2820  0.2820  0.3689  0.3689  0.3200  0.3200
  0.4280  0.4280  0.4721  0.4721  0.4033  0.3696  0.3591

  free energy =  -0.143373580307E+04  energy without entropy=  -0.143375556663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1463: real time    0.1642
    SETDIJ:  cpu time    0.0239: real time    0.0242
     EDDAV:  cpu time    3.4218: real time    3.4221
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6607: real time    3.6807

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3630162E-03  (-0.5966032E-03)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7378398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.0405  1.8181  1.8181  1.6052  1.4832  1.4832  1.4775  1.2159  1.2159  0.9881
  0.9881  0.9143  0.7822  0.7822  0.7359  0.7359  0.6335  0.6335  0.3919  0.3919
  0.4741  0.4741  0.4113  0.4113  0.3840  0.3840  0.2792  0.2792  0.5216  0.4695
  0.4695  0.4570  0.3162  0.3673  0.3673  0.3689  0.3689  0.3977

  free energy =  -0.143373616609E+04  energy without entropy=  -0.143375585820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3579(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0604
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2517: real time    2.2520
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3147: real time    2.3409

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2264031E-04  (-0.6686310E-04)
 number of electron     895.9999786 magnetization 
 augmentation part      199.7378398 magnetization 

  free energy =  -0.143373618873E+04  energy without entropy=  -0.143375588488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0435: real time    0.0437
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17564.60845-16973.07236-16995.88642   -37.59573  -347.49474   -31.17579
  Hartree  2294.32193  2719.55184  2672.74518   -66.05782  -331.76981   -62.35172
  E(xc)   -3992.32376 -3993.26032 -3992.68155    -0.33034    -1.93663     1.97618
  Local    2977.78329  1959.04324  2036.51016   104.49035   676.50847    98.25870
  n-local -2677.44561 -2677.44561 -2677.44561     0.00000     0.00000     0.00000
  augment  1409.03035  1409.03035  1409.03035     0.00000     0.00000     0.00000
  Kinetic 10495.01815 10525.43838 10506.47704     5.95976    10.25068    -1.20782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.85557    -6.34596   -16.88232     6.46623     5.55797     5.49955
  in kB     -24.04958    -4.50790   -11.99250     4.59334     3.94815     3.90665
  external pressure =      -13.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      5.04 kB
  Total+kin.    -4.973      11.198       8.886       4.437       4.030       4.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.73618873 eV

  energy  without entropy=    -1433.75588488  energy(sigma->0) =    -1433.74275411
 
 d Force =-0.5087913E+00[-0.641E+00,-0.377E+00]  d Energy =-0.5095764E+00 0.785E-03
 d Force =-0.1589040E+01[-0.369E+01, 0.509E+00]  d Ewald  =-0.1588171E+01-0.869E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0065
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.736189  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.337501 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5399: real time    0.5973
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4627.97       4594.08

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7498: real time   15.9622


--------------------------------------- Iteration   3580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0669
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7714: real time    3.7717
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8999: real time    3.9306

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5058439E+00  (-0.5416075E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7598497 magnetization 

  free energy =  -0.143323032218E+04  energy without entropy=  -0.143324467287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0607
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6600: real time    3.6604
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8146

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8177689E-02  (-0.8957224E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7595221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.0258  2.0258  1.8513  1.5633  1.5633  1.4149  1.4149  1.2787  1.0547  0.8716
  0.8716  0.7452  0.7452  0.7703  0.6420  0.6420  0.5943  0.5943  0.3855  0.3855
  0.2943  0.2943  0.3749  0.3749  0.5522  0.5126  0.5126  0.4334  0.4334  0.3055
  0.3055  0.3510  0.4152  0.4152  0.3860

  free energy =  -0.143323849987E+04  energy without entropy=  -0.143325303902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2040: real time    0.2159
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.4675: real time    3.4679
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7633: real time    3.7767

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3706256E-03  (-0.5365438E-03)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7588010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.0352  2.0352  1.8406  1.5565  1.5565  1.4297  1.4297  1.3270  1.0713  0.8970
  0.8970  0.7502  0.7502  0.7768  0.6868  0.6868  0.6561  0.6561  0.4304  0.4304
  0.5436  0.4686  0.4686  0.3773  0.3773  0.4800  0.4800  0.2977  0.2977  0.3049
  0.3049  0.3363  0.3867  0.3867  0.4010  0.4010

  free energy =  -0.143323887049E+04  energy without entropy=  -0.143325347173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3580(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0997: real time    0.1261
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2160: real time    2.2163
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3430: real time    2.3696

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1076122E-04  (-0.6577724E-04)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7588010 magnetization 

  free energy =  -0.143323888125E+04  energy without entropy=  -0.143325337400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0393: real time    0.0393
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17565.45587-16970.09948-16996.54639   -55.63499  -341.97789   -46.21132
  Hartree  2294.92463  2721.30456  2671.70416   -79.63219  -330.45041   -73.64588
  E(xc)   -3992.60931 -3993.55297 -3993.13469    -0.42039    -2.22244     1.89975
  Local    2979.23126  1956.01009  2039.87342   136.64401   670.56312   124.84820
  n-local -2679.55505 -2679.55505 -2679.55505     0.00000     0.00000     0.00000
  augment  1408.95854  1408.95854  1408.95854     0.00000     0.00000     0.00000
  Kinetic 10497.34701 10527.19748 10509.25354     5.97760    10.02886    -1.05409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.79027    -5.36832   -15.07795     6.93404     5.94123     5.83666
  in kB     -23.29284    -3.81343   -10.71074     4.92565     4.22040     4.14612
  external pressure =      -12.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      5.95 kB
  Total+kin.    -4.331      12.099      10.082       4.723       4.307       4.814


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.23888125 eV

  energy  without entropy=    -1433.25337400  energy(sigma->0) =    -1433.24371217
 
 d Force =-0.4971479E+00[-0.629E+00,-0.366E+00]  d Energy =-0.4973075E+00 0.160E-03
 d Force =-0.1466274E+01[-0.357E+01, 0.638E+00]  d Ewald  =-0.1465304E+01-0.970E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.238881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.840194 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5405: real time    0.6879
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4631.77       4588.88

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.7991: real time   16.0985


--------------------------------------- Iteration   3581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0573
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7278: real time    3.7282
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8547: real time    3.8750

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4882925E+00  (-0.5399334E-02)
 number of electron     895.9999559 magnetization 
 augmentation part      199.7788311 magnetization 

  free energy =  -0.143275057798E+04  energy without entropy=  -0.143275888358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1401: real time    0.1573
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6334: real time    3.6338
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.8861

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7436850E-02  (-0.8465503E-02)
 number of electron     895.9999559 magnetization 
 augmentation part      199.7804936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.0411  2.0411  1.8753  1.5584  1.5584  1.4914  1.4914  1.2913  0.9478  0.9478
  0.8494  0.8494  0.9043  0.9043  0.7584  0.7584  0.6579  0.6579  0.5548  0.5548
  0.4369  0.4369  0.2768  0.2768  0.5733  0.3895  0.3895  0.3764  0.3764  0.3407
  0.3407  0.3381  0.4612  0.4612  0.4875  0.4044  0.4044  0.4264

  free energy =  -0.143275801483E+04  energy without entropy=  -0.143276601872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1230: real time    0.1359
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5667: real time    3.5671
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.7974

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2865400E-03  (-0.5749348E-03)
 number of electron     895.9999559 magnetization 
 augmentation part      199.7784659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.1147  2.1147  1.8855  1.7127  1.7127  1.6268  1.3456  1.3456  0.9018  0.9018
  0.9761  0.9761  0.8445  0.8445  0.7540  0.7540  0.6374  0.6374  0.6583  0.6583
  0.4403  0.4403  0.5265  0.5265  0.2812  0.2812  0.3957  0.3957  0.4239  0.4239
  0.3046  0.4684  0.4684  0.3492  0.3492  0.3813  0.3813  0.4187  0.4019

  free energy =  -0.143275830137E+04  energy without entropy=  -0.143276660734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3581(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1056: real time    0.1227
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.8593: real time    2.8596
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.0584: real time    3.0765

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.7558354E-04  (-0.1167597E-03)
 number of electron     895.9999559 magnetization 
 augmentation part      199.7783609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.2840  1.9842  1.9842  1.7309  1.7309  1.5861  1.5861  1.0666  1.0666  0.8075
  0.8075  0.8161  0.8161  0.7631  0.7631  0.6441  0.6441  0.4423  0.4423  0.5189
  0.5189  0.2520  0.2520  0.5281  0.5088  0.2935  0.3991  0.3991  0.4214  0.4214
  0.3705  0.3705  0.3663  0.3663  0.4148

  free energy =  -0.143275822579E+04  energy without entropy=  -0.143276643822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3581(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0741: real time    0.0922
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.5056: real time    2.5059
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.6073: real time    2.6261

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) : 0.4757222E-04  (-0.6997777E-04)
 number of electron     895.9999559 magnetization 
 augmentation part      199.7783609 magnetization 

  free energy =  -0.143275817822E+04  energy without entropy=  -0.143276651183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17565.23963-16967.25623-16998.29548   -74.32226  -336.52601   -61.95382
  Hartree  2296.45395  2722.36672  2670.24284   -93.60910  -329.00083   -85.30165
  E(xc)   -3992.87614 -3993.83785 -3993.57260    -0.49684    -2.47928     1.83070
  Local    2978.56697  1953.72237  2044.51265   169.91510   664.51772   152.34674
  n-local -2681.63368 -2681.63368 -2681.63368     0.00000     0.00000     0.00000
  augment  1408.83950  1408.83950  1408.83950     0.00000     0.00000     0.00000
  Kinetic 10499.71636 10528.69514 10511.95868     5.92634     9.68530    -0.92006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.80415    -4.73550   -13.57957     7.41323     6.19690     6.00191
  in kB     -22.59234    -3.36390    -9.64636     5.26605     4.40202     4.26351
  external pressure =      -11.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      6.69 kB
  Total+kin.    -3.768      12.784      11.059       5.003       4.509       5.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75817822 eV

  energy  without entropy=    -1432.76651183  energy(sigma->0) =    -1432.76095609
 
 d Force =-0.4807038E+00[-0.612E+00,-0.350E+00]  d Energy =-0.4807030E+00-0.784E-06
 d Force =-0.1311867E+01[-0.342E+01, 0.801E+00]  d Ewald  =-0.1310802E+01-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0061
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.758178  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.359491 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5315: real time    0.6073
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4629.80       4591.27

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   19.1241: real time   19.3477


--------------------------------------- Iteration   3582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0585
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7842: real time    3.7846
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9097: real time    3.9317

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4676718E+00  (-0.5118731E-02)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7954524 magnetization 

  free energy =  -0.143229055397E+04  energy without entropy=  -0.143229111022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1328: real time    0.1476
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6306: real time    3.6309
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8582: real time    3.8744

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7316694E-02  (-0.8302824E-02)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7938369 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.3675  1.9959  1.9959  1.7344  1.7344  1.6188  1.6188  1.1779  1.1779  0.8876
  0.8876  0.8744  0.8744  0.7145  0.7145  0.7734  0.7734  0.6585  0.4540  0.4540
  0.5145  0.5145  0.2540  0.2540  0.2975  0.4392  0.4392  0.4144  0.4144  0.3793
  0.3793  0.3620  0.3620  0.4093  0.4093  0.4560  0.4560

  free energy =  -0.143229787066E+04  energy without entropy=  -0.143229878772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1286: real time    0.1516
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4650: real time    3.4654
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6881: real time    3.7116

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2872138E-03  (-0.5489868E-03)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7949289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.3680  2.0264  2.0264  1.6973  1.6973  1.6506  1.6506  1.2315  1.2315  0.9042
  0.9042  0.8985  0.8985  0.7211  0.7211  0.8052  0.8052  0.6297  0.5697  0.5697
  0.4966  0.4966  0.4258  0.4258  0.2755  0.2755  0.3644  0.3644  0.4186  0.4186
  0.3090  0.3815  0.3815  0.3478  0.3478  0.4558  0.4558  0.3995

  free energy =  -0.143229815787E+04  energy without entropy=  -0.143229884534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3582(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.0999
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2223: real time    2.2226
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3323: real time    2.3500

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1017323E-04  (-0.6485959E-04)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7949289 magnetization 

  free energy =  -0.143229816805E+04  energy without entropy=  -0.143229896569E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5596: real time    0.5600
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17563.85830-16964.65518-17001.13904   -93.53720  -331.24204   -78.32899
  Hartree  2297.86924  2723.65304  2668.21228  -107.69715  -327.35454   -96.96093
  E(xc)   -3993.12629 -3994.10673 -3993.99232    -0.55692    -2.70709     1.77580
  Local    2976.63155  1951.37365  2050.53743   203.90911   658.36810   180.33875
  n-local -2683.61436 -2683.61436 -2683.61436     0.00000     0.00000     0.00000
  augment  1408.70304  1408.70304  1408.70304     0.00000     0.00000     0.00000
  Kinetic 10502.15490 10529.89615 10514.60620     5.82268     9.25470    -0.82051
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.87169    -4.38185   -12.31825     7.94052     6.31913     6.00411
  in kB     -21.92995    -3.11268    -8.75037     5.64061     4.48884     4.26507
  external pressure =      -11.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      7.30 kB
  Total+kin.    -3.265      13.294      11.869       5.305       4.633       5.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29816805 eV

  energy  without entropy=    -1432.29896569  energy(sigma->0) =    -1432.29843393
 
 d Force =-0.4598231E+00[-0.590E+00,-0.329E+00]  d Energy =-0.4600102E+00 0.187E-03
 d Force =-0.1139855E+01[-0.326E+01, 0.983E+00]  d Ewald  =-0.1138767E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0059
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.298168  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.899481 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5336: real time    0.6386
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4630.08       4587.89

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7455: real time   16.0081


--------------------------------------- Iteration   3583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0569
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7535: real time    3.7538
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8820: real time    3.9004

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4455595E+00  (-0.5590318E-02)
 number of electron     895.9999408 magnetization 
 augmentation part      199.8069702 magnetization 

  free energy =  -0.143185259836E+04  energy without entropy=  -0.143184467051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1425: real time    0.1542
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6701: real time    3.6705
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.9068: real time    3.9197

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8965044E-02  (-0.9667495E-02)
 number of electron     895.9999408 magnetization 
 augmentation part      199.8095160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.3220  2.1077  2.1077  1.7560  1.7560  1.4647  1.4647  1.2130  1.2130  0.7289
  0.7289  0.7969  0.7969  0.8144  0.8144  0.4210  0.4210  0.6245  0.6245  0.4948
  0.4948  0.2359  0.2805  0.2805  0.5086  0.5086  0.4454  0.4454  0.3671  0.3671
  0.3512  0.3653  0.3653  0.4701  0.4340

  free energy =  -0.143186156341E+04  energy without entropy=  -0.143185371889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0674: real time    0.0891
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4866: real time    3.4870
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6468: real time    3.6693

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3807560E-03  (-0.5744886E-03)
 number of electron     895.9999408 magnetization 
 augmentation part      199.8105924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.3312  2.0976  2.0976  1.7817  1.7817  1.4494  1.4494  1.2930  1.2930  0.7349
  0.7349  0.7999  0.7999  0.8260  0.8260  0.4076  0.4076  0.6431  0.6431  0.4925
  0.4925  0.2489  0.2489  0.5103  0.5103  0.5186  0.5052  0.2990  0.4019  0.4019
  0.3551  0.3551  0.3529  0.4258  0.4101  0.4101

  free energy =  -0.143186194416E+04  energy without entropy=  -0.143185402143E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3583(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1283: real time    0.1388
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3215: real time    2.3217
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4773: real time    2.4887

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1730985E-04  (-0.6974036E-04)
 number of electron     895.9999408 magnetization 
 augmentation part      199.8105924 magnetization 

  free energy =  -0.143186196147E+04  energy without entropy=  -0.143185400788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17561.21641-16962.40551-17005.07168  -113.13511  -326.22419   -95.25617
  Hartree  2300.37511  2724.33064  2665.84433  -121.85263  -325.54313  -108.64837
  E(xc)   -3993.33770 -3994.34016 -3994.37218    -0.60209    -2.90538     1.73095
  Local    2972.29629  1950.08163  2057.90170   238.32492   652.21199   208.73256
  n-local -2685.52641 -2685.52641 -2685.52641     0.00000     0.00000     0.00000
  augment  1408.60016  1408.60016  1408.60016     0.00000     0.00000     0.00000
  Kinetic 10504.61414 10530.78871 10517.14731     5.69457     8.73687    -0.73102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.82630    -4.10242   -11.10824     8.42965     6.27615     5.82796
  in kB     -21.18736    -2.91418    -7.89083     5.98807     4.45832     4.13994
  external pressure =      -10.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =      7.91 kB
  Total+kin.    -2.698      13.768      12.647       5.574       4.655       5.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.86196147 eV

  energy  without entropy=    -1431.85400788  energy(sigma->0) =    -1431.85931028
 
 d Force =-0.4355420E+00[-0.566E+00,-0.305E+00]  d Energy =-0.4362066E+00 0.665E-03
 d Force =-0.9597558E+00[-0.309E+01, 0.117E+01]  d Ewald  =-0.9586811E+00-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.861961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.463274 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5244: real time    0.7852
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4629.94       4590.00

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.8839: real time   16.2862


--------------------------------------- Iteration   3584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0566
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7868: real time    3.7871
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9146: real time    3.9336

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4178916E+00  (-0.4981194E-02)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8259563 magnetization 

  free energy =  -0.143144405258E+04  energy without entropy=  -0.143142617369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.1029
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6440: real time    3.6444
       DOS:  cpu time    0.0020: real time    1.4978
    CHARGE:  cpu time    0.0586: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    5.3395

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8020436E-02  (-0.8694958E-02)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8243267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8128
  2.2898  2.1022  2.1022  1.8140  1.8140  1.4047  1.4047  1.4056  1.4056  0.8513
  0.8513  0.8426  0.8426  0.8003  0.8003  0.6778  0.6778  0.4263  0.4263  0.5473
  0.5473  0.5153  0.5153  0.5590  0.2580  0.2975  0.2975  0.5057  0.4326  0.4326
  0.3591  0.3591  0.4494  0.3456  0.3616  0.3616  0.4010  0.4010

  free energy =  -0.143145207302E+04  energy without entropy=  -0.143143432194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1273: real time    0.1750
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5310: real time    3.5312
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7523: real time    3.8010

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3857745E-03  (-0.5569029E-03)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8237633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.2916  2.1107  2.1107  1.8257  1.8257  1.4328  1.4328  1.3891  1.3891  0.8721
  0.8721  0.8386  0.8386  0.7882  0.7882  0.7220  0.7220  0.6687  0.6687  0.4630
  0.4630  0.3487  0.3487  0.5270  0.5270  0.2725  0.2725  0.4294  0.4294  0.4641
  0.4641  0.3559  0.3559  0.3162  0.3461  0.3461  0.3832  0.4337  0.4337

  free energy =  -0.143145245879E+04  energy without entropy=  -0.143143468061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3584(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2490: real time    0.2626
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2338: real time    2.2341
       DOS:  cpu time    0.0022: real time    1.1098
    --------------------------------------------
      LOOP:  cpu time    2.5111: real time    3.6327

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3798246E-05  (-0.6714324E-04)
 number of electron     895.9999485 magnetization 
 augmentation part      199.8237633 magnetization 

  free energy =  -0.143145246259E+04  energy without entropy=  -0.143143472396E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17557.22526-16960.61041-17010.07813  -132.94652  -321.56303  -112.64570
  Hartree  2303.92471  2724.53494  2662.78412  -135.94097  -323.51287  -120.40990
  E(xc)   -3993.51411 -3994.54439 -3994.70669    -0.63250    -3.07315     1.69292
  Local    2965.36957  1949.64395  2066.82531   272.86117   646.03432   237.50740
  n-local -2687.26901 -2687.26901 -2687.26901     0.00000     0.00000     0.00000
  augment  1408.50758  1408.50758  1408.50758     0.00000     0.00000     0.00000
  Kinetic 10507.06484 10531.35301 10519.50616     5.55858     8.17543    -0.62089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.77316    -4.01580   -10.06214     8.89976     6.06071     5.52383
  in kB     -20.43925    -2.85265    -7.14772     6.32202     4.30528     3.92390
  external pressure =      -10.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      8.43 kB
  Total+kin.    -2.141      14.112      13.315       5.827       4.571       5.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.45246259 eV

  energy  without entropy=    -1431.43472396  energy(sigma->0) =    -1431.44654971
 
 d Force =-0.4088955E+00[-0.540E+00,-0.278E+00]  d Energy =-0.4094989E+00 0.603E-03
 d Force =-0.7809689E+00[-0.293E+01, 0.137E+01]  d Ewald  =-0.7799323E+00-0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.452463  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.053775 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5282: real time    0.6733
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4633.45       4589.72

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.9377: real time   18.8939


--------------------------------------- Iteration   3585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0587
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7425: real time    3.7429
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8692: real time    3.8920

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3883596E+00  (-0.4479095E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.8375799 magnetization 

  free energy =  -0.143106409916E+04  energy without entropy=  -0.143103572813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1810: real time    0.1995
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5998: real time    3.6001
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8742: real time    3.8937

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7497377E-02  (-0.8201157E-02)
 number of electron     895.9999607 magnetization 
 augmentation part      199.8360349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8223
  2.3209  2.1369  2.1369  1.9095  1.7539  1.4736  1.4736  0.9526  0.9526  1.0638
  0.9504  0.9504  0.8328  0.8328  0.8266  0.6920  0.6920  0.4009  0.4009  0.4689
  0.4689  0.5501  0.5151  0.5151  0.2720  0.2720  0.2827  0.3966  0.3966  0.3219
  0.3219  0.4579  0.4221  0.4221  0.3701  0.3961

  free energy =  -0.143107159654E+04  energy without entropy=  -0.143104328785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1622: real time    0.1781
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5193: real time    3.5196
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.7928

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3498399E-03  (-0.5441487E-03)
 number of electron     895.9999607 magnetization 
 augmentation part      199.8372985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  2.3207  2.1178  2.1178  1.9667  1.7100  1.7100  1.5942  1.0378  1.0378  0.9085
  0.9085  0.9424  0.9424  0.8242  0.8242  0.6875  0.6875  0.4136  0.4136  0.2552
  0.2552  0.5611  0.5611  0.4613  0.4613  0.5204  0.5204  0.3839  0.3839  0.4213
  0.4213  0.2916  0.3282  0.3282  0.3771  0.4305  0.4083

  free energy =  -0.143107194638E+04  energy without entropy=  -0.143104370385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3585(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3045: real time    2.3048
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3657: real time    2.3914

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2740761E-04  (-0.7178943E-04)
 number of electron     895.9999607 magnetization 
 augmentation part      199.8372985 magnetization 

  free energy =  -0.143107197379E+04  energy without entropy=  -0.143104380063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5683: real time    0.5686
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17551.80561-16959.36246-17016.13696  -152.78161  -317.33759  -130.40221
  Hartree  2308.35341  2724.16632  2659.10701  -149.82077  -321.52508  -132.03804
  E(xc)   -3993.65013 -3994.71462 -3994.99117    -0.64208    -3.20501     1.66575
  Local    2956.04556  1950.30419  2077.26659   307.19471   640.21136   266.40483
  n-local -2688.78038 -2688.78038 -2688.78038     0.00000     0.00000     0.00000
  augment  1408.45152  1408.45152  1408.45152     0.00000     0.00000     0.00000
  Kinetic 10509.41305 10531.56429 10521.62102     5.41677     7.56900    -0.49542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.60405    -4.00262    -9.09384     9.36702     5.71268     5.13490
  in kB     -19.60876    -2.84329    -6.45988     6.65394     4.05805     3.64762
  external pressure =       -9.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =      8.94 kB
  Total+kin.    -1.511      14.406      13.940       6.081       4.407       5.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.07197379 eV

  energy  without entropy=    -1431.04380063  energy(sigma->0) =    -1431.06258274
 
 d Force =-0.3800714E+00[-0.511E+00,-0.249E+00]  d Energy =-0.3804888E+00 0.417E-03
 d Force =-0.6094798E+00[-0.277E+01, 0.155E+01]  d Ewald  =-0.6085417E+00-0.938E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.071974  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.673286 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5311: real time    0.5887
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4635.56       4585.50

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.9112: real time   16.1159


--------------------------------------- Iteration   3586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0570
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7595: real time    3.7599
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8832: real time    3.9052

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3572766E+00  (-0.4995050E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.8492429 magnetization 

  free energy =  -0.143071466977E+04  energy without entropy=  -0.143067659548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0625
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6108: real time    3.6111
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7500: real time    3.7678

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8150134E-02  (-0.8958008E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.8458371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8319
  2.3211  2.1255  2.1255  2.0494  2.0494  1.5522  1.5522  1.1777  1.1777  1.0344
  1.0344  0.9171  0.9171  0.7715  0.7715  0.7219  0.7219  0.5922  0.5922  0.6417
  0.4185  0.4185  0.5686  0.5686  0.2566  0.2566  0.3950  0.3950  0.4861  0.4861
  0.4050  0.4050  0.3250  0.3250  0.3120  0.3741  0.3935  0.3935  0.4147

  free energy =  -0.143072281991E+04  energy without entropy=  -0.143068435365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1179: real time    0.1382
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4387: real time    3.4391
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6500: real time    3.6714

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3957100E-03  (-0.5729389E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.8476195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8268
  2.3017  2.1447  2.0451  2.0451  1.7505  1.7505  1.2998  1.2549  1.2549  0.9753
  0.9753  0.8135  0.7340  0.5972  0.5972  0.6240  0.6240  0.6026  0.4263  0.4263
  0.4394  0.4394  0.2627  0.2627  0.5105  0.5026  0.3655  0.3655  0.3298  0.3298
  0.3268  0.4041  0.4041  0.3867  0.3664

  free energy =  -0.143072321562E+04  energy without entropy=  -0.143068503543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3586(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0602
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4085: real time    2.4089
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4738: real time    2.4968

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3867867E-04  (-0.8599841E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.8476195 magnetization 

  free energy =  -0.143072325429E+04  energy without entropy=  -0.143068475883E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5702: real time    0.5703
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17544.89659-16958.73822-17023.22232  -172.43626  -313.61255  -148.42441
  Hartree  2313.55521  2723.31760  2655.12765  -163.30278  -319.63993  -143.59535
  E(xc)   -3993.76594 -3994.87103 -3995.23128    -0.63442    -3.29722     1.63792
  Local    2944.27111  1951.91889  2088.80792   340.90753   634.84575   295.33208
  n-local -2690.01696 -2690.01696 -2690.01696     0.00000     0.00000     0.00000
  augment  1408.38717  1408.38717  1408.38717     0.00000     0.00000     0.00000
  Kinetic 10511.64567 10531.43525 10523.44307     5.28825     6.94874    -0.32337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.45181    -4.19877    -8.33623     9.82232     5.24478     4.62687
  in kB     -18.79026    -2.98263    -5.92171     6.97736     3.72567     3.28674
  external pressure =       -9.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      9.36 kB
  Total+kin.    -0.899      14.543      14.430       6.334       4.169       5.134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.72325429 eV

  energy  without entropy=    -1430.68475883  energy(sigma->0) =    -1430.71042247
 
 d Force =-0.3487841E+00[-0.480E+00,-0.218E+00]  d Energy =-0.3487195E+00-0.646E-04
 d Force =-0.4489138E+00[-0.262E+01, 0.172E+01]  d Ewald  =-0.4480817E+00-0.832E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.723254  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.324567 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5331: real time    0.5983
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4638.23       4581.42

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7731: real time   15.9830


--------------------------------------- Iteration   3587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0565
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7396: real time    3.7400
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8657: real time    3.8864

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3218353E+00  (-0.3658118E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.8554303 magnetization 

  free energy =  -0.143040138031E+04  energy without entropy=  -0.143035357801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0742
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6407: real time    3.6415
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8102

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6633078E-02  (-0.7411015E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.8550934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8324
  2.3373  2.2261  2.0679  2.0450  1.8133  1.8133  1.3369  1.2785  1.2785  1.0348
  1.0348  0.8563  0.8563  0.8218  0.6118  0.6118  0.6735  0.6735  0.2441  0.2441
  0.4421  0.4421  0.4168  0.4168  0.5486  0.4571  0.4571  0.4652  0.3304  0.3304
  0.3166  0.3721  0.3721  0.4127  0.4127  0.3597  0.3849

  free energy =  -0.143040801339E+04  energy without entropy=  -0.143036033073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0899: real time    0.1023
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4024: real time    3.4027
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5867: real time    3.6000

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3306123E-03  (-0.4688467E-03)
 number of electron     895.9999712 magnetization 
 augmentation part      199.8548858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8341
  2.2679  2.2297  2.2297  2.0173  2.0173  1.5714  1.5714  1.2593  1.2593  1.0258
  1.0258  0.8849  0.8849  0.8360  0.6413  0.6413  0.6731  0.6731  0.5312  0.5312
  0.3899  0.3899  0.4701  0.4701  0.2421  0.2421  0.5101  0.3270  0.3270  0.3137
  0.4692  0.4692  0.3704  0.3704  0.4040  0.4040  0.3605  0.3931

  free energy =  -0.143040834400E+04  energy without entropy=  -0.143036095666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3587(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1186: real time    0.1384
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1786: real time    2.1789
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3253: real time    2.3457

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2551336E-04  (-0.5788197E-04)
 number of electron     895.9999712 magnetization 
 augmentation part      199.8548858 magnetization 

  free energy =  -0.143040836952E+04  energy without entropy=  -0.143036086458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.1999: real time    0.2000
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17536.45726-16958.78984-17031.30513  -191.69652  -310.43337  -166.60883
  Hartree  2319.77796  2722.29693  2650.48506  -176.50250  -317.40221  -155.12252
  E(xc)   -3993.85483 -3995.01279 -3995.42083    -0.60729    -3.35383     1.61060
  Local    2929.87388  1954.23099  2101.89109   373.90969   629.50878   324.29780
  n-local -2690.99157 -2690.99157 -2690.99157     0.00000     0.00000     0.00000
  augment  1408.31725  1408.31725  1408.31725     0.00000     0.00000     0.00000
  Kinetic 10513.71195 10531.03063 10524.93492     5.17754     6.36036    -0.13110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.25410    -4.54988    -7.72068    10.28091     4.67973     4.04593
  in kB     -17.93946    -3.23204    -5.48445     7.30313     3.32428     2.87406
  external pressure =       -8.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      9.71 kB
  Total+kin.    -0.256      14.555      14.837       6.601       3.872       4.954


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.40836952 eV

  energy  without entropy=    -1430.36086458  energy(sigma->0) =    -1430.39253454
 
 d Force =-0.3143887E+00[-0.444E+00,-0.184E+00]  d Energy =-0.3148848E+00 0.496E-03
 d Force =-0.3054921E+00[-0.249E+01, 0.187E+01]  d Ewald  =-0.3048079E+00-0.684E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.408370  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.009682 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5345: real time    0.5979
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4637.95       4582.41

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5576: real time   15.7655


--------------------------------------- Iteration   3588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0583
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7933: real time    3.7936
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9190: real time    3.9419

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2861271E+00  (-0.4707519E-02)
 number of electron     895.9999700 magnetization 
 augmentation part      199.8624010 magnetization 

  free energy =  -0.143012221694E+04  energy without entropy=  -0.143006751053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0674
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6291: real time    3.6294
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7740: real time    3.7914

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7066106E-02  (-0.7736858E-02)
 number of electron     895.9999700 magnetization 
 augmentation part      199.8616747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8386
  2.2835  2.2464  2.2464  2.0096  1.5791  1.5791  1.4662  1.4662  1.0398  1.0398
  0.9920  0.8478  0.8478  0.6519  0.6519  0.5446  0.5446  0.4451  0.4451  0.5647
  0.4928  0.4928  0.2772  0.2772  0.4333  0.4333  0.3631  0.3631  0.3102  0.4448
  0.4201  0.4201  0.3761  0.3761  0.3805

  free energy =  -0.143012928304E+04  energy without entropy=  -0.143007450317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1954: real time    0.2085
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.5387: real time    3.5390
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8414

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3217123E-03  (-0.5336635E-03)
 number of electron     895.9999700 magnetization 
 augmentation part      199.8623355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8353
  2.2818  2.2818  2.2542  2.0460  1.5930  1.5271  1.5271  1.3144  1.1257  1.1257
  0.9991  0.8204  0.8204  0.7380  0.7380  0.5141  0.5141  0.5511  0.5511  0.4280
  0.4280  0.2756  0.2756  0.5349  0.4853  0.4853  0.4262  0.4262  0.3520  0.3520
  0.3106  0.4391  0.3793  0.3793  0.3856  0.3856

  free energy =  -0.143012960475E+04  energy without entropy=  -0.143007516075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3588(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1293: real time    0.1445
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2059: real time    2.2062
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3624: real time    2.3785

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3027011E-04  (-0.6473977E-04)
 number of electron     895.9999700 magnetization 
 augmentation part      199.8623355 magnetization 

  free energy =  -0.143012963502E+04  energy without entropy=  -0.143007518191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5670: real time    0.5673
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17526.47093-16959.54521-17040.35472  -210.34740  -307.82190  -184.85323
  Hartree  2326.94807  2720.23963  2645.44266  -188.97879  -315.28181  -166.33178
  E(xc)   -3993.90437 -3995.13370 -3995.54899    -0.56608    -3.37205     1.58097
  Local    2912.89144  1958.18294  2116.18903   405.49813   624.74346   352.91962
  n-local -2691.75485 -2691.75485 -2691.75485     0.00000     0.00000     0.00000
  augment  1408.27540  1408.27540  1408.27540     0.00000     0.00000     0.00000
  Kinetic 10515.62615 10530.44665 10526.11851     5.10328     5.80653     0.09694
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.02056    -4.92062    -7.26445    10.70915     4.07423     3.41252
  in kB     -17.06320    -3.49540    -5.16036     7.60733     2.89416     2.42411
  external pressure =       -8.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.03 kB
  Total+kin.     0.416      14.532      15.151       6.862       3.552       4.737


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.12963502 eV

  energy  without entropy=    -1430.07518191  energy(sigma->0) =    -1430.11148399
 
 d Force =-0.2779346E+00[-0.408E+00,-0.148E+00]  d Energy =-0.2787345E+00 0.800E-03
 d Force =-0.1821462E+00[-0.237E+01, 0.201E+01]  d Ewald  =-0.1816032E+00-0.543E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.129635  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.730948 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5302: real time    0.6132
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4639.78       4578.47

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.9422: real time   16.1483


--------------------------------------- Iteration   3589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0605
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7338: real time    3.7342
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8606: real time    3.8849

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2482097E+00  (-0.4045982E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8695018 magnetization 

  free energy =  -0.142988139508E+04  energy without entropy=  -0.142982267480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0657: real time    0.0894
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6647: real time    3.6657
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8249: real time    3.8513

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6320582E-02  (-0.6986313E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8657578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8322
  2.2713  2.2713  2.2581  2.0870  1.6527  1.5311  1.5311  1.1387  1.1387  1.1865
  1.1865  0.9080  0.9080  0.7138  0.7138  0.7535  0.7535  0.5525  0.5525  0.4461
  0.4461  0.5486  0.4360  0.4360  0.2728  0.2728  0.4521  0.4521  0.3518  0.3518
  0.4270  0.4270  0.3284  0.3552  0.3552  0.4030  0.3770  0.3770

  free energy =  -0.142988771566E+04  energy without entropy=  -0.142982919102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3704: real time    3.3707
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5022: real time    3.5336

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2916611E-03  (-0.4318433E-03)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8660185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8314
  2.3171  2.3171  2.2604  2.0471  1.6939  1.5423  1.5423  1.2311  1.2311  1.0789
  1.0789  0.8601  0.8601  0.8621  0.8621  0.7611  0.7611  0.5429  0.5429  0.4665
  0.4665  0.4011  0.4011  0.2739  0.2739  0.5456  0.5080  0.5080  0.4166  0.4166
  0.3665  0.3665  0.3265  0.4073  0.4073  0.3613  0.3613  0.3778  0.3778

  free energy =  -0.142988800733E+04  energy without entropy=  -0.142982940916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3589(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0685
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1674: real time    2.1677
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2372: real time    2.2639

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3206071E-04  (-0.5333460E-04)
 number of electron     895.9999696 magnetization 
 augmentation part      199.8660185 magnetization 

  free energy =  -0.142988803939E+04  energy without entropy=  -0.142982945127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5591: real time    0.5592
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17514.94777-16961.00366-17050.33947  -228.17786  -305.77487  -203.05577
  Hartree  2334.86964  2717.82679  2640.13201  -200.67525  -313.28075  -177.27194
  E(xc)   -3993.92805 -3995.24877 -3995.62965    -0.51376    -3.35200     1.54701
  Local    2893.54741  1963.02267  2131.55539   435.39359   620.56017   381.18829
  n-local -2692.27821 -2692.27821 -2692.27821     0.00000     0.00000     0.00000
  augment  1408.23092  1408.23092  1408.23092     0.00000     0.00000     0.00000
  Kinetic 10517.36010 10529.74080 10526.96802     5.07745     5.30770     0.34152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.77745    -5.34094    -6.99248    11.10417     3.46025     2.74912
  in kB     -16.18015    -3.79398    -4.96716     7.88793     2.45802     1.95286
  external pressure =       -8.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.30 kB
  Total+kin.     1.100      14.446      15.356       7.118       3.229       4.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.88803939 eV

  energy  without entropy=    -1429.82945127  energy(sigma->0) =    -1429.86851001
 
 d Force =-0.2408779E+00[-0.371E+00,-0.110E+00]  d Energy =-0.2415956E+00 0.718E-03
 d Force =-0.8005542E-01[-0.228E+01, 0.212E+01]  d Ewald  =-0.7967595E-01-0.379E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.888039  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.489352 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5205: real time    0.6000
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4638.38       4582.41

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4186: real time   15.6756


--------------------------------------- Iteration   3590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7567: real time    3.7570
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9116

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2109235E+00  (-0.4059935E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8694831 magnetization 

  free energy =  -0.142967708379E+04  energy without entropy=  -0.142961746567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1292: real time    0.1448
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6549: real time    3.6552
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8785: real time    3.8949

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6526849E-02  (-0.7165359E-02)
 number of electron     895.9999724 magnetization 
 augmentation part      199.8697625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.2716  2.2677  2.2677  1.8206  1.6373  1.3573  1.3573  1.3049  1.0443  1.0443
  0.7259  0.7259  0.8331  0.8331  0.8578  0.5000  0.5000  0.5755  0.5755  0.5458
  0.5458  0.3963  0.3963  0.4706  0.4706  0.2965  0.2965  0.4974  0.3319  0.3319
  0.3413  0.4169  0.4034  0.4034  0.3712  0.3712

  free energy =  -0.142968361064E+04  energy without entropy=  -0.142962402158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1722: real time    0.1857
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4142: real time    3.4146
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6793: real time    3.6936

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2887603E-03  (-0.4331534E-03)
 number of electron     895.9999724 magnetization 
 augmentation part      199.8694204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8133
  2.2726  2.2715  2.2715  1.8626  1.6123  1.4383  1.4383  1.1482  1.1482  1.0499
  0.8609  0.8609  0.7216  0.7216  0.8566  0.5918  0.5918  0.5137  0.5137  0.5570
  0.5570  0.4195  0.4195  0.5510  0.4628  0.4628  0.3012  0.3012  0.3316  0.3316
  0.3336  0.3336  0.3889  0.3889  0.4035  0.4035  0.3999

  free energy =  -0.142968389940E+04  energy without entropy=  -0.142962422475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3590(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0600: real time    0.0816
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1785: real time    2.1788
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2657: real time    2.2882

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3068359E-04  (-0.5064230E-04)
 number of electron     895.9999724 magnetization 
 augmentation part      199.8694204 magnetization 

  free energy =  -0.142968393009E+04  energy without entropy=  -0.142962428835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17501.92726-16963.13498-17061.22891  -244.98799  -304.26111  -221.11901
  Hartree  2343.63559  2714.73649  2634.15575  -211.61817  -311.15936  -187.92436
  E(xc)   -3993.92534 -3995.36210 -3995.66104    -0.45341    -3.29331     1.50862
  Local    2871.78216  1969.03730  2148.34284   463.41166   616.69246   409.02505
  n-local -2692.65723 -2692.65723 -2692.65723     0.00000     0.00000     0.00000
  augment  1408.19674  1408.19674  1408.19674     0.00000     0.00000     0.00000
  Kinetic 10518.90336 10528.96961 10527.49433     5.12108     4.86583     0.58552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.62346    -5.84565    -6.98900    11.47317     2.84451     2.07583
  in kB     -15.36040    -4.15250    -4.96469     8.15006     2.02062     1.47458
  external pressure =       -8.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     10.46 kB
  Total+kin.     1.733      14.268      15.392       7.377       2.905       4.238


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.68393009 eV

  energy  without entropy=    -1429.62428835  energy(sigma->0) =    -1429.66404951
 
 d Force =-0.2038213E+00[-0.335E+00,-0.727E-01]  d Energy =-0.2041093E+00 0.288E-03
 d Force =-0.5007871E-03[-0.220E+01, 0.220E+01]  d Ewald  =-0.2392423E-03-0.262E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.683930  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.285243 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5304: real time    0.5882
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4636.83       4584.66

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7012: real time   15.9081


--------------------------------------- Iteration   3591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0592
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6638: real time    3.6643
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7967: real time    3.8179

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1734448E+00  (-0.3641980E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8737741 magnetization 

  free energy =  -0.142951045460E+04  energy without entropy=  -0.142945195172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1059: real time    0.1272
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6430: real time    3.6436
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8450: real time    3.8673

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5645684E-02  (-0.6352254E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8712249 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.3350  2.3350  2.1466  1.8599  1.6628  1.4622  1.4622  1.2955  1.2955  0.9848
  0.8844  0.8844  0.9006  0.7419  0.7419  0.7182  0.7182  0.4842  0.4842  0.6196
  0.5799  0.5799  0.5030  0.5030  0.4676  0.4676  0.2883  0.2883  0.4634  0.3325
  0.3325  0.3332  0.3332  0.3778  0.3778  0.3842  0.3842  0.4116  0.3975

  free energy =  -0.142951610028E+04  energy without entropy=  -0.142945767874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1859: real time    0.1979
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.3760: real time    3.3764
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6576: real time    3.6707

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2678005E-03  (-0.3865095E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8707142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8230
  2.3119  2.3119  2.1703  1.6443  1.6105  1.6105  1.3509  1.1929  1.1004  0.9615
  0.9615  0.7625  0.7625  0.6261  0.6261  0.7290  0.7290  0.4599  0.4599  0.6138
  0.5463  0.2891  0.2891  0.4308  0.4308  0.4116  0.4116  0.3346  0.3346  0.3340
  0.3340  0.4409  0.4405  0.3840  0.3961

  free energy =  -0.142951636808E+04  energy without entropy=  -0.142945789387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3591(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0588
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1520: real time    2.1524
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2222: real time    2.2388

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2905140E-04  (-0.4886155E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.8707142 magnetization 

  free energy =  -0.142951639713E+04  energy without entropy=  -0.142945788430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17487.47768-16965.87828-17072.99202  -260.59459  -303.22224  -238.95095
  Hartree  2353.55691  2711.31201  2627.69448  -221.40254  -309.21383  -198.37765
  E(xc)   -3993.90844 -3995.48234 -3995.64927    -0.38357    -3.19806     1.46259
  Local    2847.41538  1975.84376  2166.43483   488.97330   613.44321   436.51811
  n-local -2692.88845 -2692.88845 -2692.88845     0.00000     0.00000     0.00000
  augment  1408.15797  1408.15797  1408.15797     0.00000     0.00000     0.00000
  Kinetic 10520.28578 10528.20806 10527.72174     5.23843     4.48173     0.80516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.49002    -6.35875    -7.15219    11.83103     2.29081     1.45727
  in kB     -14.55525    -4.51699    -5.08062     8.40427     1.62729     1.03518
  external pressure =       -8.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.58 kB
  Total+kin.     2.366      14.048      15.329       7.649       2.620       4.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.51639713 eV

  energy  without entropy=    -1429.45788430  energy(sigma->0) =    -1429.49689286
 
 d Force =-0.1673546E+00[-0.299E+00,-0.359E-01]  d Energy =-0.1675330E+00 0.178E-03
 d Force = 0.5683533E-01[-0.215E+01, 0.226E+01]  d Ewald  = 0.5695826E-01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.516397  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.117710 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5248: real time    0.6513
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4640.62       4581.70

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5615: real time   15.8142


--------------------------------------- Iteration   3592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0580
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7295: real time    3.7300
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8592: real time    3.8802

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1391432E+00  (-0.3708776E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.8732571 magnetization 

  free energy =  -0.142937722493E+04  energy without entropy=  -0.142932108223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1614: real time    0.1764
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6311: real time    3.6316
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9053

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6187768E-02  (-0.6800753E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.8728808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8242
  2.3314  2.3314  2.0495  1.8399  1.5212  1.5212  1.4634  1.3638  1.3638  0.9819
  0.9819  0.8321  0.8321  0.6856  0.6856  0.7059  0.7059  0.4883  0.4883  0.4998
  0.4998  0.5786  0.5480  0.2856  0.2856  0.3512  0.3512  0.4033  0.4033  0.3301
  0.3301  0.4614  0.3726  0.3726  0.4343  0.4202  0.3940

  free energy =  -0.142938341270E+04  energy without entropy=  -0.142932731864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1372: real time    0.1543
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.2964: real time    3.2967
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5285: real time    3.5464

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2545240E-03  (-0.4078341E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.8711722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8261
  2.3589  2.3589  2.0911  1.9035  1.5695  1.5695  1.5010  1.3486  1.3486  0.8928
  0.8928  0.9500  0.9500  0.7673  0.7673  0.6414  0.6414  0.6384  0.6384  0.4952
  0.4952  0.5503  0.3977  0.3977  0.4882  0.2882  0.2882  0.3267  0.3267  0.4049
  0.4049  0.3302  0.3302  0.4419  0.4084  0.4084  0.3805  0.3979

  free energy =  -0.142938366723E+04  energy without entropy=  -0.142932766479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3592(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.0969
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1086: real time    2.1089
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2179: real time    2.2330

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1014543E-04  (-0.4889133E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.8711722 magnetization 

  free energy =  -0.142938367737E+04  energy without entropy=  -0.142932767724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.2038: real time    0.2039
    FORCOR:  cpu time    0.0632: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17471.69638-16969.14494-17085.59719  -274.83696  -302.57360  -256.46905
  Hartree  2364.07721  2707.25855  2621.08815  -230.53435  -307.10336  -208.60637
  E(xc)   -3993.87749 -3995.61673 -3995.60180    -0.31117    -3.06876     1.40588
  Local    2821.10956  1983.66726  2185.44611   512.41661   610.37707   463.54884
  n-local -2693.01335 -2693.01335 -2693.01335     0.00000     0.00000     0.00000
  augment  1408.12098  1408.12098  1408.12098     0.00000     0.00000     0.00000
  Kinetic 10521.48824 10527.48737 10527.69256     5.43820     4.14135     1.00272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.42271    -6.87233    -7.49601    12.17232     1.77270     0.88203
  in kB     -13.79708    -4.88182    -5.32485     8.64671     1.25925     0.62656
  external pressure =       -8.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     10.64 kB
  Total+kin.     2.971      13.791      15.155       7.931       2.353       3.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.38367737 eV

  energy  without entropy=    -1429.32767724  energy(sigma->0) =    -1429.36501066
 
 d Force =-0.1324496E+00[-0.265E+00, 0.930E-04]  d Energy =-0.1327198E+00 0.270E-03
 d Force = 0.9050388E-01[-0.212E+01, 0.230E+01]  d Ewald  = 0.9053315E-01-0.293E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.383677  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.984990 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5207: real time    0.5654
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4642.59       4579.17

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5766: real time   15.7438


--------------------------------------- Iteration   3593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0603
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6323: real time    3.6327
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.7841

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.1081024E+00  (-0.4453354E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.8749172 magnetization 

  free energy =  -0.142927556486E+04  energy without entropy=  -0.142922195353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1689: real time    0.1900
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6307: real time    3.6310
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8944: real time    3.9163

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7051720E-02  (-0.7723061E-02)
 number of electron     896.0000011 magnetization 
 augmentation part      199.8725764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8383
  2.3626  2.2388  2.1792  1.8820  1.5900  1.5900  1.5864  0.9479  0.9479  1.1418
  1.0634  1.0634  0.6883  0.6883  0.7588  0.6740  0.6740  0.5613  0.5613  0.4475
  0.4475  0.5491  0.2523  0.4119  0.4119  0.3125  0.3125  0.3616  0.3616  0.3223
  0.4215  0.3980  0.3980  0.3546  0.3793

  free energy =  -0.142928261658E+04  energy without entropy=  -0.142922895892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0671: real time    0.0837
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3906: real time    3.3910
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5532: real time    3.5709

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3369207E-03  (-0.4849396E-03)
 number of electron     896.0000011 magnetization 
 augmentation part      199.8722491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8362
  2.3573  2.2905  2.0400  2.0400  1.5856  1.5856  1.5820  0.9790  0.9790  1.1432
  1.0670  1.0670  0.6997  0.6997  0.7696  0.7104  0.7104  0.6056  0.6056  0.4816
  0.4816  0.2466  0.5137  0.4228  0.4228  0.3063  0.3063  0.3694  0.3694  0.3385
  0.3775  0.3775  0.4279  0.3643  0.3901  0.3901

  free energy =  -0.142928295350E+04  energy without entropy=  -0.142922933430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3593(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0600: real time    0.0743
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2422: real time    2.2424
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3292: real time    2.3452

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1151746E-04  (-0.5809874E-04)
 number of electron     896.0000011 magnetization 
 augmentation part      199.8722491 magnetization 

  free energy =  -0.142928296502E+04  energy without entropy=  -0.142922938365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0015
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17454.70510-16972.81922-17099.01102  -287.58145  -302.20636  -273.60083
  Hartree  2375.57729  2702.93719  2614.07123  -238.36521  -305.29775  -218.55632
  E(xc)   -3993.82681 -3995.75269 -3995.51998    -0.24213    -2.91161     1.33973
  Local    2792.63846  1992.11702  2205.66909   532.92163   607.93583   490.05706
  n-local -2693.11521 -2693.11521 -2693.11521     0.00000     0.00000     0.00000
  augment  1408.10035  1408.10035  1408.10035     0.00000     0.00000     0.00000
  Kinetic 10522.60421 10526.81419 10527.51927     5.72303     3.83031     1.15537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.35827    -7.34983    -7.91774    12.45587     1.35043     0.39501
  in kB     -13.04095    -5.22101    -5.62443     8.84813     0.95929     0.28060
  external pressure =       -7.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.69 kB
  Total+kin.     3.596      13.524      14.939       8.192       2.143       3.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.28296502 eV

  energy  without entropy=    -1429.22938365  energy(sigma->0) =    -1429.26510456
 
 d Force =-0.1002495E+00[-0.234E+00, 0.333E-01]  d Energy =-0.1007124E+00 0.463E-03
 d Force = 0.9737574E-01[-0.211E+01, 0.231E+01]  d Ewald  = 0.9732489E-01 0.508E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1267


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.282965  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.884278 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5326: real time    0.7371
    FEWALD:  cpu time    0.0080: real time    0.0083

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4645.83       4574.11

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.4899: real time   15.8741


--------------------------------------- Iteration   3594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0822
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6875: real time    3.6878
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8189: real time    3.8620

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.7913834E-01  (-0.4116567E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8748607 magnetization 

  free energy =  -0.142920381516E+04  energy without entropy=  -0.142915137413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1001
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6267: real time    3.6271
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8079: real time    3.8247

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6757387E-02  (-0.7401592E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8720773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.3498  2.2252  2.2252  1.7744  1.5990  1.5990  1.5335  1.1903  1.1903  1.0732
  1.0732  0.9127  0.9127  0.7345  0.7345  0.7534  0.7534  0.6685  0.6685  0.5046
  0.5046  0.4360  0.4360  0.5490  0.2666  0.2666  0.3067  0.3067  0.3672  0.3672
  0.4341  0.4341  0.3912  0.3912  0.3584  0.3584  0.4158  0.3986

  free energy =  -0.142921057255E+04  energy without entropy=  -0.142915833344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.0780
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.3702: real time    3.3706
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5299: real time    3.5442

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3085542E-03  (-0.4359774E-03)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8733172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8258
  2.3839  2.1728  2.1728  1.7947  1.5939  1.5939  1.5547  1.2134  1.2134  1.1130
  1.1130  0.8051  0.8051  0.9221  0.9221  0.6921  0.6921  0.7483  0.7483  0.6023
  0.4360  0.4360  0.5260  0.5260  0.2606  0.2606  0.4410  0.4410  0.3682  0.3682
  0.3165  0.3165  0.3388  0.3388  0.4298  0.3838  0.3838  0.3983  0.3787

  free energy =  -0.142921088110E+04  energy without entropy=  -0.142915857336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3594(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0621
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1758: real time    2.1760
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2421: real time    2.2649

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2642389E-04  (-0.5069255E-04)
 number of electron     896.0000031 magnetization 
 augmentation part      199.8733172 magnetization 

  free energy =  -0.142921090752E+04  energy without entropy=  -0.142915863020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17436.64756-16976.76410-17113.19922  -298.72420  -301.99410  -290.28388
  Hartree  2387.57666  2698.31624  2606.48672  -245.07603  -303.44457  -228.07882
  E(xc)   -3993.76104 -3995.89964 -3995.40844    -0.17378    -2.72525     1.26250
  Local    2762.56615  2001.02854  2227.15495   550.62306   605.66801   515.82507
  n-local -2693.22918 -2693.22918 -2693.22918     0.00000     0.00000     0.00000
  augment  1408.10138  1408.10138  1408.10138     0.00000     0.00000     0.00000
  Kinetic 10523.62890 10526.20943 10527.19786     6.07556     3.51298     1.25468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.39616    -7.86880    -8.52739    12.72461     1.01707    -0.02044
  in kB     -12.35751    -5.58967    -6.05750     9.03903     0.72248    -0.01452
  external pressure =       -8.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     10.65 kB
  Total+kin.     4.172      13.193      14.597       8.460       1.983       3.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.21090752 eV

  energy  without entropy=    -1429.15863020  energy(sigma->0) =    -1429.19348175
 
 d Force =-0.7150534E-01[-0.206E+00, 0.635E-01]  d Energy =-0.7205749E-01 0.552E-03
 d Force = 0.7565216E-01[-0.214E+01, 0.229E+01]  d Ewald  = 0.7558317E-01 0.690E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.210908  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.812220 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5296: real time    0.5783
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4640.62       4575.80

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3383: real time   15.5486


--------------------------------------- Iteration   3595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0574
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7399: real time    3.7404
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.8896

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5525218E-01  (-0.4716455E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.8770398 magnetization 

  free energy =  -0.142915562892E+04  energy without entropy=  -0.142910329886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6128: real time    3.6132
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7458: real time    3.7702

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8282322E-02  (-0.8880009E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.8716666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2929  1.9929  1.8363  1.8363  1.6970  1.3459  1.3459  0.9710  0.9710  1.1032
  1.1032  0.9651  0.9651  0.7816  0.7816  0.6475  0.5736  0.5736  0.4360  0.4360
  0.5439  0.2874  0.2874  0.4337  0.4337  0.3178  0.3178  0.3132  0.3593  0.3593
  0.3739  0.3739  0.4497  0.4189  0.3954  0.3954

  free energy =  -0.142916391124E+04  energy without entropy=  -0.142911177703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0592
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4186: real time    3.4189
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0601: real time    0.0604
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5481: real time    3.5741

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3504508E-03  (-0.5535061E-03)
 number of electron     895.9999992 magnetization 
 augmentation part      199.8729411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2892  1.9268  1.9268  1.8124  1.8124  1.3588  1.3588  1.1646  1.1646  0.9664
  0.9664  0.9200  0.9200  0.7749  0.7749  0.7576  0.5720  0.5720  0.4274  0.4274
  0.5449  0.2580  0.2580  0.3742  0.3742  0.3234  0.3234  0.4889  0.4294  0.4294
  0.3687  0.3687  0.3330  0.3704  0.3873  0.3873  0.4072

  free energy =  -0.142916426169E+04  energy without entropy=  -0.142911197558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3595(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0714
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    2.1982: real time    2.1986
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2646: real time    2.2969

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2796969E-04  (-0.6275547E-04)
 number of electron     895.9999992 magnetization 
 augmentation part      199.8729411 magnetization 

  free energy =  -0.142916428966E+04  energy without entropy=  -0.142911196974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5629: real time    0.5630
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17417.68811-16980.82739-17128.11954  -308.19172  -301.79627  -306.46483
  Hartree  2400.09429  2693.40111  2598.83702  -250.73694  -301.62401  -237.35275
  E(xc)   -3993.68499 -3996.05759 -3995.28058    -0.11436    -2.51438     1.17196
  Local    2731.09393  2010.31851  2249.39656   565.47581   603.54294   540.99361
  n-local -2693.32292 -2693.32292 -2693.32292     0.00000     0.00000     0.00000
  augment  1408.11070  1408.11070  1408.11070     0.00000     0.00000     0.00000
  Kinetic 10524.55652 10525.60131 10526.81082     6.49785     3.15992     1.31435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.47206    -8.40776    -9.19942    12.93064     0.76820    -0.33766
  in kB     -11.70106    -5.97252    -6.53489     9.18538     0.54570    -0.23986
  external pressure =       -8.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     10.59 kB
  Total+kin.     4.748      12.816      14.213       8.699       1.867       3.343


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.16428966 eV

  energy  without entropy=    -1429.11196974  energy(sigma->0) =    -1429.14684969
 
 d Force =-0.4632173E-01[-0.182E+00, 0.895E-01]  d Energy =-0.4661786E-01 0.296E-03
 d Force = 0.2419794E-01[-0.219E+01, 0.224E+01]  d Ewald  = 0.2413264E-01 0.653E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.164290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.765602 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5328: real time    0.5881
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4644.42       4573.83

    ORTHCH:  cpu time    0.2583: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3816: real time   15.5991


--------------------------------------- Iteration   3596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0577
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7280: real time    3.7287
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8604: real time    3.8802

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3170652E-01  (-0.4246236E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.8769950 magnetization 

  free energy =  -0.142913255517E+04  energy without entropy=  -0.142907891130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6245: real time    3.6248
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0624
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7656: real time    3.7839

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7341423E-02  (-0.8096929E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.8731270 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.2969  1.8982  1.8982  1.8900  1.8900  1.5142  1.5142  1.1930  1.1930  0.9813
  0.9813  0.8505  0.8505  0.8785  0.8785  0.6879  0.6879  0.5865  0.5865  0.4203
  0.4203  0.5590  0.5590  0.2169  0.2688  0.2688  0.4521  0.4521  0.4159  0.4159
  0.3353  0.3353  0.3309  0.3309  0.3847  0.3847  0.4037  0.4037  0.3918

  free energy =  -0.142913989660E+04  energy without entropy=  -0.142908637082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4177: real time    3.4182
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5496: real time    3.5765

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3606450E-03  (-0.4834250E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.8736437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.1842  1.8493  1.8493  1.8123  1.7276  1.6414  1.6414  1.0501  1.0501  0.9019
  0.9019  0.7819  0.7819  0.7046  0.7046  0.6955  0.6955  0.5898  0.5898  0.4223
  0.4223  0.2096  0.5388  0.2803  0.3803  0.3803  0.3393  0.3393  0.4206  0.4206
  0.3463  0.3952  0.3774  0.3774  0.3637

  free energy =  -0.142914025724E+04  energy without entropy=  -0.142908671435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3596(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0581
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3854: real time    2.3856
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4564: real time    2.4714

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3723116E-04  (-0.7526002E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.8736437 magnetization 

  free energy =  -0.142914029447E+04  energy without entropy=  -0.142908685388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17398.00541-16984.84663-17143.72296  -315.94209  -301.46619  -322.10068
  Hartree  2413.43666  2688.31660  2590.62252  -255.17502  -299.65533  -246.35060
  E(xc)   -3993.60309 -3996.22786 -3995.14118    -0.06659    -2.28917     1.06318
  Local    2697.97455  2019.69146  2272.82989   577.30406   601.25137   565.47624
  n-local -2693.38931 -2693.38931 -2693.38931     0.00000     0.00000     0.00000
  augment  1408.11138  1408.11138  1408.11138     0.00000     0.00000     0.00000
  Kinetic 10525.39996 10524.95293 10526.43287     6.97914     2.77468     1.33045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.70674    -9.02291    -9.88827    13.09949     0.61536    -0.58141
  in kB     -11.15741    -6.40950    -7.02421     9.30533     0.43713    -0.41301
  external pressure =       -8.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.47 kB
  Total+kin.     5.238      12.359      13.815       8.923       1.801       3.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.14029447 eV

  energy  without entropy=    -1429.08685388  energy(sigma->0) =    -1429.12248094
 
 d Force =-0.2381281E-01[-0.160E+00, 0.112E+00]  d Energy =-0.2399519E-01 0.182E-03
 d Force =-0.5944675E-01[-0.228E+01, 0.216E+01]  d Ewald  =-0.5949213E-01 0.454E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.140294  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.741607 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5158: real time    0.5727
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4644.56       4572.28

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5692: real time   15.7702


--------------------------------------- Iteration   3597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0600
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8141: real time    3.8145
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9410: real time    3.9645

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1184885E-01  (-0.4341499E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.8766958 magnetization 

  free energy =  -0.142912840839E+04  energy without entropy=  -0.142907321932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0614
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6806: real time    3.6810
       DOS:  cpu time    0.0021: real time    2.6776
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8178: real time    6.5134

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7299865E-02  (-0.7981482E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.8722879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8034
  2.2705  1.9086  1.9086  1.9312  1.8295  1.5889  1.5889  1.0279  1.0279  1.0014
  1.0014  0.7907  0.7907  0.7508  0.7508  0.6216  0.6216  0.6333  0.6333  0.4270
  0.4270  0.2019  0.5460  0.5460  0.5037  0.2719  0.3133  0.3133  0.4089  0.4089
  0.3731  0.3731  0.3386  0.4088  0.4088  0.3879  0.3879

  free energy =  -0.142913570826E+04  energy without entropy=  -0.142908049594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0793
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4086: real time    3.4089
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5358: real time    3.5824

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3143934E-03  (-0.4548300E-03)
 number of electron     895.9999836 magnetization 
 augmentation part      199.8734541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.3065  1.8921  1.8921  2.0125  1.8879  1.4888  1.4888  1.2235  1.2235  0.9442
  0.9442  0.7704  0.7704  0.7865  0.7865  0.6257  0.6257  0.6219  0.6219  0.2001
  0.4218  0.4218  0.4541  0.4541  0.5320  0.5320  0.2977  0.2977  0.3434  0.3434
  0.4314  0.4314  0.3277  0.4415  0.4100  0.4100  0.3818  0.3818

  free energy =  -0.142913602265E+04  energy without entropy=  -0.142908079748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3597(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1711: real time    2.1714
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2489: real time    2.2698

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2072398E-04  (-0.4935712E-04)
 number of electron     895.9999836 magnetization 
 augmentation part      199.8734541 magnetization 

  free energy =  -0.142913604337E+04  energy without entropy=  -0.142908084018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.78549-16988.65508-17159.95318  -321.96220  -300.85709  -337.15587
  Hartree  2427.42726  2683.64315  2582.30805  -258.60981  -297.92459  -255.03688
  E(xc)   -3993.51253 -3996.40462 -3994.99472    -0.03856    -2.05422     0.93251
  Local    2663.73188  2028.54868  2297.02542   586.31703   599.06235   589.17662
  n-local -2693.45250 -2693.45250 -2693.45250     0.00000     0.00000     0.00000
  augment  1408.12321  1408.12321  1408.12321     0.00000     0.00000     0.00000
  Kinetic 10526.12446 10524.19378 10526.08215     7.51025     2.34873     1.32626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.97518    -9.63485   -10.49304    13.21672     0.57518    -0.75736
  in kB     -10.63774    -6.84420    -7.45382     9.38860     0.40858    -0.53800
  external pressure =       -8.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.36 kB
  Total+kin.     5.731      11.883      13.467       9.119       1.796       3.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.13604337 eV

  energy  without entropy=    -1429.08084018  energy(sigma->0) =    -1429.11764231
 
 d Force =-0.3858820E-02[-0.141E+00, 0.133E+00]  d Energy =-0.4251100E-02 0.392E-03
 d Force =-0.1818513E+00[-0.241E+01, 0.204E+01]  d Ewald  =-0.1817938E+00-0.574E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.136043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.737356 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5369: real time    0.6151
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4646.39       4574.95

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4944: real time   20.5724


--------------------------------------- Iteration   3598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0574
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.7084: real time    3.7088
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8338: real time    3.8558

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5694419E-02  (-0.4365094E-02)
 number of electron     895.9999803 magnetization 
 augmentation part      199.8775664 magnetization 

  free energy =  -0.142914171707E+04  energy without entropy=  -0.142908467338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6601: real time    3.6604
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7957: real time    3.8178

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6960525E-02  (-0.7682102E-02)
 number of electron     895.9999803 magnetization 
 augmentation part      199.8726127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.3472  2.0068  2.0068  1.8536  1.8536  1.3287  1.3287  1.1167  1.1167  0.7678
  0.7678  0.7801  0.7801  0.8215  0.7180  0.7180  0.5489  0.5489  0.5694  0.5694
  0.4446  0.4446  0.1851  0.5068  0.4360  0.4360  0.2705  0.3605  0.3605  0.3072
  0.3072  0.3674  0.3965  0.3965  0.3942

  free energy =  -0.142914867759E+04  energy without entropy=  -0.142909194239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0594
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4542: real time    3.4546
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5917: real time    3.6091

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2853298E-03  (-0.4924035E-03)
 number of electron     895.9999803 magnetization 
 augmentation part      199.8728641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3447  1.9961  1.9961  1.8567  1.8567  1.3576  1.3576  1.1123  1.1123  0.7813
  0.7813  0.8143  0.8143  0.8113  0.8113  0.7809  0.5274  0.5274  0.1569  0.5666
  0.5666  0.4769  0.4769  0.5198  0.4116  0.4116  0.2672  0.3059  0.3059  0.3644
  0.3644  0.3929  0.3929  0.3574  0.3946  0.3946

  free energy =  -0.142914896292E+04  energy without entropy=  -0.142909215060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3598(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0603
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.1488: real time    2.1490
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2210: real time    2.2378

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1205454E-04  (-0.5527094E-04)
 number of electron     895.9999803 magnetization 
 augmentation part      199.8728641 magnetization 

  free energy =  -0.142914897498E+04  energy without entropy=  -0.142909217946E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5627: real time    0.5631
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.21514-16992.08745-17176.74241  -326.26683  -299.83026  -351.60208
  Hartree  2441.26591  2678.78198  2573.42490  -260.83772  -295.97882  -263.28788
  E(xc)   -3993.41471 -3996.59250 -3994.84754    -0.02501    -1.81255     0.78216
  Local    2629.10817  2037.11193  2322.17641   592.35833   596.39312   611.93696
  n-local -2693.47211 -2693.47211 -2693.47211     0.00000     0.00000     0.00000
  augment  1408.14570  1408.14570  1408.14570     0.00000     0.00000     0.00000
  Kinetic 10526.76837 10523.35506 10525.81715     8.06327     1.86077     1.31978
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.44529   -10.38887   -11.12938    13.29205     0.63225    -0.85106
  in kB     -10.26133    -7.37982    -7.90585     9.44211     0.44912    -0.60456
  external pressure =       -8.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     10.16 kB
  Total+kin.     6.108      11.291      13.084       9.290       1.841       3.114


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.14897498 eV

  energy  without entropy=    -1429.09217946  energy(sigma->0) =    -1429.13004314
 
 d Force = 0.1345632E-01[-0.124E+00, 0.151E+00]  d Energy = 0.1293160E-01 0.525E-03
 d Force =-0.3489698E+00[-0.258E+01, 0.189E+01]  d Ewald  =-0.3488253E+00-0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.148975  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.750288 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5240: real time    0.5812
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4644.98       4577.34

    ORTHCH:  cpu time    0.2520: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3677: real time   15.5784


--------------------------------------- Iteration   3599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6721: real time    3.6724
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8261

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1931844E-01  (-0.5289103E-02)
 number of electron     895.9999745 magnetization 
 augmentation part      199.8774821 magnetization 

  free energy =  -0.142916828136E+04  energy without entropy=  -0.142911016248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0626
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6492: real time    3.6497
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7906: real time    3.8087

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7886592E-02  (-0.8522953E-02)
 number of electron     895.9999745 magnetization 
 augmentation part      199.8743313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.3274  2.0612  1.9699  1.8410  1.8410  1.3889  1.3889  1.1280  1.1280  0.7709
  0.7709  0.9031  0.9031  0.8486  0.8486  0.8085  0.5890  0.5890  0.6150  0.5178
  0.5178  0.4514  0.4514  0.5213  0.5213  0.2080  0.2373  0.4998  0.2763  0.4444
  0.4444  0.3618  0.3618  0.3471  0.3471  0.3893  0.3893  0.3578

  free energy =  -0.142917616796E+04  energy without entropy=  -0.142911793494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0618
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.3155: real time    3.3159
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4450: real time    3.4727

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3414208E-03  (-0.4939504E-03)
 number of electron     895.9999745 magnetization 
 augmentation part      199.8747045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.3075  2.0388  1.9539  1.8151  1.8151  1.3962  1.3962  1.1678  1.1678  0.9349
  0.9349  0.7851  0.7851  0.8291  0.8291  0.8254  0.8254  0.6047  0.6047  0.4781
  0.4781  0.5953  0.4944  0.4944  0.2230  0.2368  0.4335  0.4335  0.5102  0.2791
  0.3620  0.3620  0.4312  0.4312  0.3473  0.3473  0.4047  0.3950  0.3460

  free energy =  -0.142917650938E+04  energy without entropy=  -0.142911836094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3599(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0628
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1927: real time    2.1930
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2548: real time    2.2832

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2395605E-04  (-0.6013278E-04)
 number of electron     895.9999745 magnetization 
 augmentation part      199.8747045 magnetization 

  free energy =  -0.142917653333E+04  energy without entropy=  -0.142911834871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.47798-16994.98864-17194.01446  -328.89378  -298.26167  -365.41485
  Hartree  2455.54560  2674.03533  2564.42034  -262.00092  -293.72221  -271.10139
  E(xc)   -3993.30324 -3996.77741 -3994.68807    -0.03120    -1.56990     0.61002
  Local    2593.85967  2045.08730  2347.91496   595.63018   593.01118   633.66273
  n-local -2693.48707 -2693.48707 -2693.48707     0.00000     0.00000     0.00000
  augment  1408.20695  1408.20695  1408.20695     0.00000     0.00000     0.00000
  Kinetic 10527.35065 10522.43610 10525.67974     8.63607     1.32100     1.33213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.93689   -11.11892   -11.59909    13.34035     0.77841    -0.91135
  in kB      -9.90018    -7.89842    -8.23951     9.47643     0.55295    -0.64739
  external pressure =       -8.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     10.00 kB
  Total+kin.     6.496      10.707      12.799       9.444       1.930       3.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.17653333 eV

  energy  without entropy=    -1429.11834871  energy(sigma->0) =    -1429.15713846
 
 d Force = 0.2819342E-01[-0.109E+00, 0.166E+00]  d Energy = 0.2755835E-01 0.635E-03
 d Force =-0.5644799E+00[-0.281E+01, 0.168E+01]  d Ewald  =-0.5642016E+00-0.278E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.176533  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.777846 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5153: real time    0.5791
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4649.20       4572.00

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2129: real time   15.4318


--------------------------------------- Iteration   3600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0586
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6595: real time    3.6600
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0612
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7882: real time    3.8105

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3135323E-01  (-0.5775590E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8796309 magnetization 

  free energy =  -0.142920786260E+04  energy without entropy=  -0.142914883381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0629
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6373: real time    3.6376
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7687: real time    3.7966

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8340298E-02  (-0.9095907E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8751952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.1406  1.8506  1.8506  1.8316  1.6042  1.6042  1.2068  1.0787  1.0787  0.8293
  0.8293  0.8479  0.8479  0.8073  0.7126  0.7126  0.4555  0.4555  0.5548  0.5548
  0.5043  0.5043  0.4531  0.4531  0.2626  0.2707  0.2707  0.4170  0.4170  0.4517
  0.4517  0.3616  0.3616  0.3310  0.3548  0.3966

  free energy =  -0.142921620290E+04  energy without entropy=  -0.142915731844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0649
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3475: real time    3.3479
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4909: real time    3.5085

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3815115E-03  (-0.5524018E-03)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8752424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.0798  1.9068  1.9068  1.9769  1.5264  1.5264  1.2063  1.0691  1.0691  0.9848
  0.9848  0.8450  0.7703  0.7703  0.6769  0.6769  0.5319  0.5319  0.5447  0.5447
  0.4302  0.4302  0.5566  0.4513  0.4513  0.2619  0.2619  0.4875  0.4875  0.2819
  0.4332  0.4332  0.3630  0.3630  0.3927  0.3547  0.3350

  free energy =  -0.142921658441E+04  energy without entropy=  -0.142915765931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3600(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2966: real time    2.2970
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3599: real time    2.3879

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4450181E-04  (-0.6725786E-04)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8752424 magnetization 

  free energy =  -0.142921662891E+04  energy without entropy=  -0.142915773259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5671: real time    0.5672
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17315.74827-16997.21791-17211.67849  -329.90096  -296.04471  -378.56965
  Hartree  2469.83904  2669.66588  2555.46353  -262.40580  -291.58312  -278.47128
  E(xc)   -3993.18631 -3996.96834 -3994.53342    -0.06647    -1.33704     0.41421
  Local    2558.60224  2052.08233  2373.97069   596.48489   589.26014   654.31832
  n-local -2693.43695 -2693.43695 -2693.43695     0.00000     0.00000     0.00000
  augment  1408.30277  1408.30277  1408.30277     0.00000     0.00000     0.00000
  Kinetic 10527.81430 10521.36403 10525.60799     9.22438     0.76108     1.40613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.44466   -11.83967   -11.93535    13.33604     1.05636    -0.90227
  in kB      -9.55053    -8.41040    -8.47837     9.47337     0.75040    -0.64094
  external pressure =       -8.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      9.87 kB
  Total+kin.     6.896      10.127      12.587       9.560       2.094       2.984


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.21662891 eV

  energy  without entropy=    -1429.15773259  energy(sigma->0) =    -1429.19699680
 
 d Force = 0.4052544E-01[-0.973E-01, 0.178E+00]  d Energy = 0.4009558E-01 0.430E-03
 d Force =-0.8364038E+00[-0.309E+01, 0.142E+01]  d Ewald  =-0.8359937E+00-0.410E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.216629  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.817941 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5263: real time    0.5791
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4650.75       4576.78

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3414: real time   15.5517


--------------------------------------- Iteration   3601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0592
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7158: real time    3.7164
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8443: real time    3.8672

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4233826E-01  (-0.5477772E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.8808226 magnetization 

  free energy =  -0.142925892267E+04  energy without entropy=  -0.142919975567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0606
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6152: real time    3.6157
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7561: real time    3.7731

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8173152E-02  (-0.8896354E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.8758778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.0130  2.0130  1.9009  1.9009  1.6324  1.6324  1.1349  1.1309  1.1309  1.0449
  1.0449  0.8818  0.7625  0.7625  0.7704  0.7704  0.6812  0.6812  0.5621  0.5621
  0.4519  0.4519  0.5323  0.5323  0.4612  0.4612  0.2661  0.2661  0.2595  0.3859
  0.3859  0.3619  0.3619  0.3417  0.3417  0.4545  0.4545  0.4164  0.4164

  free energy =  -0.142926709583E+04  energy without entropy=  -0.142920805878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0615
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3607: real time    3.3610
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4988: real time    3.5184

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3837295E-03  (-0.5384075E-03)
 number of electron     895.9999626 magnetization 
 augmentation part      199.8759064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.0758  2.0424  1.6746  1.6746  1.7021  1.3316  1.1096  1.1096  1.0659  1.0659
  1.1105  0.6554  0.6554  0.7050  0.7050  0.4756  0.4756  0.5359  0.5359  0.5125
  0.5125  0.5893  0.5893  0.2401  0.4548  0.4548  0.3073  0.3073  0.3262  0.3774
  0.3774  0.4268  0.4268  0.3857  0.4014

  free energy =  -0.142926747956E+04  energy without entropy=  -0.142920825567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3601(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.2715: real time    2.2717
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3445: real time    2.3643

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4165140E-04  (-0.6765379E-04)
 number of electron     895.9999626 magnetization 
 augmentation part      199.8759064 magnetization 

  free energy =  -0.142926752121E+04  energy without entropy=  -0.142920837636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.18368-16998.65991-17229.63225  -329.36274  -293.09691  -391.04299
  Hartree  2484.17575  2665.79023  2546.32511  -261.81194  -289.02769  -285.67405
  E(xc)   -3993.07190 -3997.17213 -3994.39494    -0.12496    -1.11921     0.19175
  Local    2523.35653  2057.78156  2400.38896   594.82945   584.44148   674.13971
  n-local -2693.31262 -2693.31262 -2693.31262     0.00000     0.00000     0.00000
  augment  1408.37550  1408.37550  1408.37550     0.00000     0.00000     0.00000
  Kinetic 10528.14371 10520.18400 10525.62134     9.77557     0.20064     1.56333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.14818   -12.64484   -12.26037    13.30537     1.39831    -0.82224
  in kB      -9.33992    -8.98237    -8.70926     9.45158     0.99330    -0.58409
  external pressure =       -9.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.68 kB
  Total+kin.     7.179       9.490      12.357       9.654       2.285       2.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.26752121 eV

  energy  without entropy=    -1429.20837636  energy(sigma->0) =    -1429.24780626
 
 d Force = 0.5117180E-01[-0.866E-01, 0.189E+00]  d Energy = 0.5089229E-01 0.280E-03
 d Force =-0.1169361E+01[-0.344E+01, 0.110E+01]  d Ewald  =-0.1168768E+01-0.593E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.267521  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.868834 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5275: real time    0.5774
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4652.44       4579.17

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3847: real time   15.5762


--------------------------------------- Iteration   3602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.7477: real time    3.7481
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8764: real time    3.9005

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5154929E-01  (-0.5327940E-02)
 number of electron     895.9999630 magnetization 
 augmentation part      199.8795335 magnetization 

  free energy =  -0.142931902884E+04  energy without entropy=  -0.142926042589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0603
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6514: real time    3.6519
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8091

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8056491E-02  (-0.8705868E-02)
 number of electron     895.9999630 magnetization 
 augmentation part      199.8752821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1091  1.9452  1.7756  1.7162  1.7162  1.3770  1.1292  1.1292  1.1095  1.1095
  1.0975  0.6507  0.6507  0.8303  0.8303  0.7896  0.4682  0.4682  0.5310  0.5310
  0.5387  0.5387  0.2486  0.5359  0.5359  0.3048  0.3048  0.4262  0.4262  0.4901
  0.3263  0.4169  0.4169  0.3738  0.3738  0.4313  0.4313

  free energy =  -0.142932708533E+04  energy without entropy=  -0.142926858897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0600
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.2957: real time    3.2960
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4275: real time    3.4532

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3471221E-03  (-0.4885202E-03)
 number of electron     895.9999630 magnetization 
 augmentation part      199.8761074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.1300  1.9314  1.8414  1.8414  1.5378  1.5378  1.1675  1.1675  1.1142  1.1142
  1.0308  0.8841  0.8841  0.6584  0.6584  0.7524  0.7524  0.5650  0.5650  0.4619
  0.4619  0.4982  0.4982  0.4343  0.4343  0.5543  0.2391  0.2924  0.2924  0.4742
  0.4742  0.3932  0.3932  0.3279  0.4182  0.4182  0.3770  0.3770

  free energy =  -0.142932743246E+04  energy without entropy=  -0.142926881615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3602(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0616
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2022: real time    2.2026
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2644: real time    2.2916

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3746306E-04  (-0.5873141E-04)
 number of electron     895.9999630 magnetization 
 augmentation part      199.8761074 magnetization 

  free energy =  -0.142932746992E+04  energy without entropy=  -0.142926894754E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0621: real time    0.0623
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.91874-16999.22476-17247.76435  -327.36509  -289.36091  -402.80736
  Hartree  2498.34150  2662.27983  2536.68740  -260.52932  -286.44675  -292.09906
  E(xc)   -3992.95550 -3997.37946 -3994.26694    -0.20626    -0.91966    -0.05146
  Local    2488.49530  2062.24240  2427.38974   591.08172   578.90514   692.47558
  n-local -2693.20122 -2693.20122 -2693.20122     0.00000     0.00000     0.00000
  augment  1408.45136  1408.45136  1408.45136     0.00000     0.00000     0.00000
  Kinetic 10528.43236 10518.98513 10525.76179    10.26680    -0.36582     1.83307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.98641   -13.47820   -12.57368    13.24785     1.81199    -0.64923
  in kB      -9.22500    -9.57435    -8.93182     9.41072     1.28716    -0.46119
  external pressure =       -9.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.44 kB
  Total+kin.     7.384       8.841      12.108       9.723       2.511       2.918


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.32746992 eV

  energy  without entropy=    -1429.26894754  energy(sigma->0) =    -1429.30796246
 
 d Force = 0.6043397E-01[-0.773E-01, 0.198E+00]  d Energy = 0.5994871E-01 0.485E-03
 d Force =-0.1568766E+01[-0.386E+01, 0.724E+00]  d Ewald  =-0.1567990E+01-0.777E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.327470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.928782 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5181: real time    0.5693
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4653.28       4578.33

    ORTHCH:  cpu time    0.2570: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2897: real time   15.4917


--------------------------------------- Iteration   3603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0608
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7378: real time    3.7382
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0635
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8684: real time    3.8924

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5863414E-01  (-0.5421035E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8811242 magnetization 

  free energy =  -0.142938606660E+04  energy without entropy=  -0.142932863318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0614
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6194: real time    3.6197
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7581: real time    3.7773

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8613583E-02  (-0.9321785E-02)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8753285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.2864  1.9517  1.9517  1.5882  1.3994  1.3994  1.3075  1.3075  1.0540  1.0540
  1.0656  0.7727  0.7727  0.4716  0.4716  0.5255  0.5255  0.6671  0.6364  0.6364
  0.5143  0.5143  0.4399  0.4399  0.2574  0.2574  0.3888  0.3888  0.4685  0.4305
  0.4305  0.3143  0.3309  0.3673  0.4055

  free energy =  -0.142939468018E+04  energy without entropy=  -0.142933761465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0596
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3860: real time    3.3864
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5162: real time    3.5416

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3675010E-03  (-0.5370953E-03)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8754399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2791  1.9697  1.9697  1.7614  1.3733  1.3733  1.3032  1.3032  1.0816  1.0816
  1.0443  0.8088  0.8088  0.4660  0.4660  0.6649  0.6488  0.6488  0.5309  0.5309
  0.2443  0.2443  0.4520  0.4520  0.4944  0.4944  0.3951  0.3951  0.3180  0.3180
  0.3750  0.3750  0.4906  0.4906  0.4656  0.4103

  free energy =  -0.142939504768E+04  energy without entropy=  -0.142933773263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3603(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0615
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2423: real time    2.2426
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3126: real time    2.3309

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1467592E-04  (-0.6602334E-04)
 number of electron     895.9999670 magnetization 
 augmentation part      199.8754399 magnetization 

  free energy =  -0.142939506236E+04  energy without entropy=  -0.142933784753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0373: real time    0.0374
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17255.06012-16998.85687-17265.95409  -324.00421  -284.80653  -413.83022
  Hartree  2512.68555  2659.30278  2527.58305  -258.23243  -283.62592  -298.29431
  E(xc)   -3992.84109 -3997.58761 -3994.15185    -0.30810    -0.74251    -0.31378
  Local    2453.89734  2065.33653  2453.93016   585.02406   572.41923   709.84498
  n-local -2693.03598 -2693.03598 -2693.03598     0.00000     0.00000     0.00000
  augment  1408.54505  1408.54505  1408.54505     0.00000     0.00000     0.00000
  Kinetic 10528.59062 10517.73493 10525.95136    10.65656    -0.92115     2.21953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.85012   -14.19265   -12.76378    13.13588     2.32312    -0.37381
  in kB      -9.12819   -10.08187    -9.06686     9.33118     1.65025    -0.26554
  external pressure =       -9.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.26 kB
  Total+kin.     7.586       8.288      11.919       9.745       2.793       2.933


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.39506236 eV

  energy  without entropy=    -1429.33784753  energy(sigma->0) =    -1429.37599075
 
 d Force = 0.6826405E-01[-0.696E-01, 0.206E+00]  d Energy = 0.6759244E-01 0.672E-03
 d Force =-0.2037935E+01[-0.435E+01, 0.277E+00]  d Ewald  =-0.2036961E+01-0.974E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.395062  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.996375 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5255: real time    0.5761
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4649.77       4575.66

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3994: real time   15.5919


--------------------------------------- Iteration   3604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0577
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7114: real time    3.7118
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8403: real time    3.8605

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6406335E-01  (-0.5460193E-02)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8811422 magnetization 

  free energy =  -0.142945911103E+04  energy without entropy=  -0.142940396854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6190: real time    3.6194
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7590: real time    3.7794

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9303942E-02  (-0.1000811E-01)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8743566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.2468  1.9793  1.9793  1.9022  1.4881  1.4881  1.3177  1.2068  1.1315  1.1315
  0.9845  0.8177  0.8177  0.7516  0.7516  0.4607  0.4607  0.6530  0.6530  0.5236
  0.5236  0.5225  0.5225  0.4072  0.4072  0.2481  0.2481  0.4594  0.4594  0.4792
  0.4792  0.3960  0.3960  0.3344  0.3344  0.3249  0.3425  0.3721

  free energy =  -0.142946841498E+04  energy without entropy=  -0.142941333103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3359: real time    3.3363
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4664: real time    3.4928

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3868645E-03  (-0.5515852E-03)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8762439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2180  1.9348  1.9348  1.9178  1.5239  1.5239  1.3098  1.2265  1.2265  1.2102
  0.9889  0.8545  0.8545  0.7608  0.7608  0.6514  0.6514  0.4616  0.4616  0.5362
  0.5362  0.5450  0.5450  0.2517  0.2517  0.4215  0.4215  0.3902  0.3902  0.3304
  0.3304  0.3271  0.4566  0.4566  0.4474  0.4474  0.3881  0.3881  0.3910

  free energy =  -0.142946880184E+04  energy without entropy=  -0.142941356111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3604(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2684: real time    2.2691
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3336: real time    2.3641

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4387782E-04  (-0.6762874E-04)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8762439 magnetization 

  free energy =  -0.142946884572E+04  energy without entropy=  -0.142941369768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5668: real time    0.5671
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17235.68313-16997.53531-17284.07301  -319.38141  -279.43048  -424.07493
  Hartree  2526.51594  2656.81837  2518.56067  -255.54882  -280.25695  -304.03454
  E(xc)   -3992.73191 -3997.79769 -3994.06161    -0.42527    -0.58722    -0.59620
  Local    2420.22656  2066.96014  2480.19019   577.44239   564.59552   725.94027
  n-local -2692.86558 -2692.86558 -2692.86558     0.00000     0.00000     0.00000
  augment  1408.64069  1408.64069  1408.64069     0.00000     0.00000     0.00000
  Kinetic 10528.64620 10516.49941 10526.21025    10.91433    -1.49712     2.73941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.88271   -14.91146   -13.02988    13.00122     2.82375    -0.02599
  in kB      -9.15134   -10.59248    -9.25588     9.23552     2.00588    -0.01846
  external pressure =       -9.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.03 kB
  Total+kin.     7.680       7.747      11.648       9.742       3.055       2.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.46884572 eV

  energy  without entropy=    -1429.41369768  energy(sigma->0) =    -1429.45046304
 
 d Force = 0.7434589E-01[-0.640E-01, 0.213E+00]  d Energy = 0.7378336E-01 0.563E-03
 d Force =-0.2580631E+01[-0.492E+01,-0.242E+00]  d Ewald  =-0.2579474E+01-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.468846  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.070158 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5198: real time    0.5729
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4649.77       4575.23

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3418: real time   15.5605


--------------------------------------- Iteration   3605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0600
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7397: real time    3.7405
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8685: real time    3.8922

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6870041E-01  (-0.5257764E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.8792969 magnetization 

  free energy =  -0.142953750225E+04  energy without entropy=  -0.142948486156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0605
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6355: real time    3.6359
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7689: real time    3.7921

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9327514E-02  (-0.9986479E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.8749631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1873  2.0096  2.0096  1.6121  1.4996  1.4239  1.4239  1.2769  0.9707  0.7599
  0.7599  0.7885  0.7885  0.7820  0.7820  0.4939  0.4939  0.5637  0.5637  0.4654
  0.4654  0.2344  0.5530  0.4425  0.4425  0.3669  0.3669  0.3071  0.3352  0.3352
  0.4649  0.3896  0.3896  0.4268  0.4268  0.3457

  free energy =  -0.142954682976E+04  energy without entropy=  -0.142949445798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3834: real time    3.3837
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5178: real time    3.5419

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3803600E-03  (-0.5625169E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.8754584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1887  2.0292  2.0292  1.6070  1.4958  1.4200  1.4200  1.2775  1.0115  0.8559
  0.8559  0.7849  0.7849  0.6890  0.6890  0.5148  0.5148  0.6476  0.6476  0.5167
  0.5167  0.2434  0.3885  0.3885  0.4752  0.4752  0.4316  0.4316  0.2894  0.4719
  0.3508  0.3508  0.3351  0.4135  0.4135  0.3762  0.3762

  free energy =  -0.142954721012E+04  energy without entropy=  -0.142949463644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3605(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0613
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.2663: real time    2.2664
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3367: real time    2.3549

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3596160E-04  (-0.6754535E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.8754584 magnetization 

  free energy =  -0.142954724608E+04  energy without entropy=  -0.142949473782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.83404-16995.27783-17301.98318  -313.60102  -273.25252  -433.49905
  Hartree  2540.32292  2654.96714  2509.57764  -252.08372  -276.59152  -309.22386
  E(xc)   -3992.62329 -3998.00253 -3993.98453    -0.55472    -0.45876    -0.89338
  Local    2387.11521  2067.07043  2506.20577   568.03645   555.71463   740.67124
  n-local -2692.68605 -2692.68605 -2692.68605     0.00000     0.00000     0.00000
  augment  1408.76188  1408.76188  1408.76188     0.00000     0.00000     0.00000
  Kinetic 10528.58583 10515.33431 10526.53838    11.02590    -2.08678     3.37285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.98903   -15.46413   -13.20157    12.82288     3.32506     0.42780
  in kB      -9.22686   -10.98507    -9.37784     9.10884     2.36198     0.30389
  external pressure =       -9.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.83 kB
  Total+kin.     7.731       7.340      11.418       9.697       3.308       3.032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.54724608 eV

  energy  without entropy=    -1429.49473782  energy(sigma->0) =    -1429.52974333
 
 d Force = 0.7881732E-01[-0.597E-01, 0.217E+00]  d Energy = 0.7840036E-01 0.417E-03
 d Force =-0.3197588E+01[-0.556E+01,-0.834E+00]  d Ewald  =-0.3196242E+01-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1673


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.547246  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.148559 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5305: real time    0.5867
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4651.73       4572.14

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4410: real time   15.7153


--------------------------------------- Iteration   3606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0585
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7445: real time    3.7448
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.8948

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7191608E-01  (-0.5015028E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8832478 magnetization 

  free energy =  -0.142961912620E+04  energy without entropy=  -0.142956996770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0663
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6476: real time    3.6480
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8082

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9022324E-02  (-0.9750508E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8786110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1769  2.0095  2.0095  1.6888  1.5304  1.3820  1.3820  1.1523  1.1523  0.7595
  0.7595  0.8567  0.8567  0.7571  0.7571  0.7670  0.7670  0.4748  0.4748  0.5334
  0.5334  0.2606  0.2606  0.2575  0.4150  0.4150  0.5299  0.4634  0.4634  0.4294
  0.4294  0.3565  0.3565  0.4342  0.4205  0.4205  0.3892  0.3892  0.3451

  free energy =  -0.142962814852E+04  energy without entropy=  -0.142957905584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4369: real time    3.4372
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5742: real time    3.5931

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4233235E-03  (-0.5413206E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8784378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.1580  2.0341  1.8675  1.8675  1.3801  1.2351  1.2351  1.1528  0.7705  0.7705
  0.8614  0.8614  0.8497  0.6171  0.6171  0.7045  0.7045  0.5864  0.5864  0.2114
  0.4050  0.4050  0.2791  0.2791  0.4556  0.4556  0.3425  0.3425  0.4745  0.4745
  0.4082  0.4082  0.3804  0.3804  0.4102

  free energy =  -0.142962857185E+04  energy without entropy=  -0.142957944451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3606(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0613
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2900: real time    2.2902
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3520: real time    2.3788

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4453240E-04  (-0.6248886E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.8784378 magnetization 

  free energy =  -0.142962861638E+04  energy without entropy=  -0.142957952342E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5610: real time    0.5614
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.52874-16992.13892-17319.54200  -306.76615  -266.31469  -442.05674
  Hartree  2553.78330  2653.68903  2501.15120  -248.07856  -272.78993  -313.80459
  E(xc)   -3992.51149 -3998.19630 -3993.91552    -0.69638    -0.35781    -1.20044
  Local    2355.00459  2065.78375  2531.38056   557.16289   546.00587   753.92317
  n-local -2692.53580 -2692.53580 -2692.53580     0.00000     0.00000     0.00000
  augment  1408.89826  1408.89826  1408.89826     0.00000     0.00000     0.00000
  Kinetic 10528.43225 10514.29392 10526.94254    11.00518    -2.71058     4.09285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.08910   -15.83753   -13.25223    12.62697     3.83286     0.95425
  in kB      -9.29795   -11.25032    -9.41383     8.96967     2.72270     0.67786
  external pressure =       -9.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.71 kB
  Total+kin.     7.792       7.078      11.249       9.627       3.558       3.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.62861638 eV

  energy  without entropy=    -1429.57952342  energy(sigma->0) =    -1429.61225206
 
 d Force = 0.8181521E-01[-0.572E-01, 0.221E+00]  d Energy = 0.8137029E-01 0.445E-03
 d Force =-0.3886733E+01[-0.628E+01,-0.150E+01]  d Ewald  =-0.3885206E+01-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.628616  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.229929 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5265: real time    0.5835
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4649.06       4571.72

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5372: real time   15.7440


--------------------------------------- Iteration   3607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0567
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6666: real time    3.6670
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8133

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7354817E-01  (-0.4491551E-02)
 number of electron     895.9999780 magnetization 
 augmentation part      199.8854394 magnetization 

  free energy =  -0.142970212002E+04  energy without entropy=  -0.142965775816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0595
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6148: real time    3.6151
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7426: real time    3.7685

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8664140E-02  (-0.9401542E-02)
 number of electron     895.9999780 magnetization 
 augmentation part      199.8791884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.2214  2.0369  1.8720  1.8720  1.3932  1.2785  1.2785  1.0168  1.0168  0.8245
  0.8245  0.9584  0.9584  0.7109  0.7109  0.7855  0.6295  0.6295  0.4519  0.4519
  0.6260  0.6260  0.2207  0.4277  0.4277  0.3341  0.3341  0.3108  0.3108  0.3666
  0.3666  0.4254  0.4254  0.4299  0.4299  0.4356  0.4330

  free energy =  -0.142971078416E+04  energy without entropy=  -0.142966634903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4433: real time    3.4436
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5797: real time    3.5990

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4255225E-03  (-0.5459699E-03)
 number of electron     895.9999780 magnetization 
 augmentation part      199.8796927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.2467  2.0367  1.8736  1.8736  1.4304  1.2465  1.2465  1.1552  1.0914  1.0914
  0.9229  0.8157  0.8157  0.6652  0.6652  0.7490  0.7490  0.6399  0.6399  0.5178
  0.5178  0.5878  0.4156  0.4156  0.2549  0.4640  0.4640  0.2781  0.2862  0.3573
  0.3573  0.4210  0.4210  0.3386  0.3636  0.3817  0.4352  0.4327

  free energy =  -0.142971120968E+04  energy without entropy=  -0.142966692882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3607(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2769: real time    2.2773
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3482: real time    2.3676

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3570813E-04  (-0.6826120E-04)
 number of electron     895.9999780 magnetization 
 augmentation part      199.8796927 magnetization 

  free energy =  -0.142971124539E+04  energy without entropy=  -0.142966685079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0394: real time    0.0394
    FORNL :  cpu time    0.5563: real time    0.5564
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0631: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.75575-16988.20583-17336.60163  -298.97578  -258.67693  -449.70055
  Hartree  2567.18820  2653.32239  2492.81176  -243.74326  -268.56428  -318.02758
  E(xc)   -3992.41000 -3998.38596 -3993.87118    -0.84793    -0.28510    -1.51774
  Local    2323.51891  2062.80227  2555.97384   545.12154   535.16683   765.94217
  n-local -2692.38520 -2692.38520 -2692.38520     0.00000     0.00000     0.00000
  augment  1409.04602  1409.04602  1409.04602     0.00000     0.00000     0.00000
  Kinetic 10528.12144 10513.33092 10527.37793    10.85173    -3.35455     4.83619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.30787   -16.10688   -13.27993    12.40631     4.28598     1.53249
  in kB      -9.45335   -11.44165    -9.43351     8.81292     3.04458     1.08862
  external pressure =      -10.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.58 kB
  Total+kin.     7.774       6.907      11.074       9.528       3.764       3.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.71124539 eV

  energy  without entropy=    -1429.66685079  energy(sigma->0) =    -1429.69644719
 
 d Force = 0.8294314E-01[-0.568E-01, 0.223E+00]  d Energy = 0.8262901E-01 0.314E-03
 d Force =-0.4648140E+01[-0.707E+01,-0.223E+01]  d Ewald  =-0.4646436E+01-0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.711245  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.312558 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5247: real time    0.5845
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4648.50       4570.88

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3920: real time   15.6704


--------------------------------------- Iteration   3608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0591
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7150: real time    3.7152
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8425: real time    3.8652

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7288565E-01  (-0.5090325E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8868550 magnetization 

  free energy =  -0.142978409533E+04  energy without entropy=  -0.142974611532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6166: real time    3.6169
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7446: real time    3.7725

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8976750E-02  (-0.9700170E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8817885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.1488  2.1488  1.9392  1.7155  1.4394  1.4394  1.1807  1.1308  1.1308  0.9328
  0.8917  0.8917  0.7068  0.7068  0.7147  0.7147  0.6436  0.6436  0.6368  0.2299
  0.2299  0.5375  0.4251  0.4251  0.4683  0.4683  0.4081  0.4081  0.3029  0.3581
  0.3581  0.3430  0.3849  0.4101  0.4101

  free energy =  -0.142979307208E+04  energy without entropy=  -0.142975512489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0610
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4186: real time    3.4189
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5553: real time    3.5740

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4367217E-03  (-0.5661969E-03)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8823656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.1953  2.0816  2.0816  1.7059  1.4841  1.4841  1.2943  1.0906  1.0906  1.0232
  1.0232  0.6995  0.6995  0.7300  0.7300  0.6307  0.6307  0.6698  0.6698  0.3907
  0.3907  0.4639  0.4639  0.2546  0.2940  0.2940  0.5347  0.2980  0.3999  0.3999
  0.3385  0.4357  0.4357  0.4015  0.4015  0.4078

  free energy =  -0.142979350880E+04  energy without entropy=  -0.142975549467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3608(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0595
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2741: real time    2.2744
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3446: real time    2.3622

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3499953E-04  (-0.7063464E-04)
 number of electron     895.9999845 magnetization 
 augmentation part      199.8823656 magnetization 

  free energy =  -0.142979354380E+04  energy without entropy=  -0.142975556908E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5586: real time    0.5587
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.47800-16983.59784-17353.01169  -290.32296  -250.41589  -456.38319
  Hartree  2580.22015  2653.18489  2485.35623  -238.77103  -264.22710  -321.71660
  E(xc)   -3992.32069 -3998.57214 -3993.85472    -1.00866    -0.24042    -1.83949
  Local    2292.95138  2058.93448  2579.04228   531.70187   523.61698   776.50036
  n-local -2692.22627 -2692.22627 -2692.22627     0.00000     0.00000     0.00000
  augment  1409.17372  1409.17372  1409.17372     0.00000     0.00000     0.00000
  Kinetic 10527.69419 10512.52884 10527.86122    10.58294    -4.00233     5.57014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.61699   -16.20580   -13.29072    12.18216     4.73124     2.13121
  in kB      -9.67294   -11.51192    -9.44117     8.65370     3.36088     1.51392
  external pressure =      -10.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.49 kB
  Total+kin.     7.693       6.872      10.892       9.412       3.962       3.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.79354380 eV

  energy  without entropy=    -1429.75556908  energy(sigma->0) =    -1429.78088556
 
 d Force = 0.8226830E-01[-0.582E-01, 0.223E+00]  d Energy = 0.8229841E-01-0.301E-04
 d Force =-0.5477259E+01[-0.792E+01,-0.303E+01]  d Ewald  =-0.5475409E+01-0.185E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.793544  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.394856 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5247: real time    0.5816
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4650.05       4567.92

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4212: real time   15.6288


--------------------------------------- Iteration   3609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0588
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7285: real time    3.7288
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8549: real time    3.8771

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6934229E-01  (-0.5720266E-02)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8889662 magnetization 

  free energy =  -0.142986285109E+04  energy without entropy=  -0.142983318859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6318: real time    3.6321
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.7886

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1051359E-01  (-0.1130184E-01)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8834750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.1607  2.0539  2.0539  1.7981  1.5305  1.5305  1.2812  1.1287  1.1287  0.8373
  0.8373  1.0560  1.0560  0.7215  0.7215  0.6458  0.6458  0.7627  0.6283  0.6283
  0.2379  0.5735  0.4096  0.4096  0.4834  0.4834  0.4005  0.4005  0.3006  0.3006
  0.2947  0.3384  0.3904  0.3904  0.4748  0.4748  0.4353  0.4353

  free energy =  -0.142987336468E+04  energy without entropy=  -0.142984391413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0590
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5049: real time    3.5053
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6425: real time    3.6597

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4333920E-03  (-0.6838798E-03)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8838429 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1584  2.0709  2.0709  1.7455  1.5261  1.5261  1.2903  1.1464  1.1464  0.9757
  0.9757  1.0992  0.9204  0.9204  0.7326  0.7326  0.6449  0.6449  0.6481  0.6481
  0.4308  0.4308  0.4981  0.4981  0.2345  0.5056  0.5056  0.2730  0.2830  0.3907
  0.3907  0.3286  0.3591  0.3591  0.4004  0.4004  0.4400  0.4400  0.4430

  free energy =  -0.142987379807E+04  energy without entropy=  -0.142984406163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3609(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0592
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3825: real time    2.3827
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4449: real time    2.4692

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3866580E-04  (-0.8645094E-04)
 number of electron     895.9999973 magnetization 
 augmentation part      199.8838429 magnetization 

  free energy =  -0.142987383674E+04  energy without entropy=  -0.142984417235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.64177-16978.45997-17368.61928  -280.89109  -241.62001  -462.06093
  Hartree  2592.87610  2653.73241  2477.96947  -233.57738  -259.16422  -324.94549
  E(xc)   -3992.25508 -3998.76770 -3993.87442    -1.17559    -0.23583    -2.16613
  Local    2263.15058  2053.70357  2601.17389   517.41492   510.67329   785.61962
  n-local -2692.09540 -2692.09540 -2692.09540     0.00000     0.00000     0.00000
  augment  1409.25230  1409.25230  1409.25230     0.00000     0.00000     0.00000
  Kinetic 10527.17782 10511.91223 10528.36686    10.20980    -4.60175     6.24984
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.16693   -16.35404   -13.45806    11.98066     5.05147     2.69692
  in kB     -10.06359   -11.61723    -9.56004     8.51056     3.58835     1.91578
  external pressure =      -10.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.28 kB
  Total+kin.     7.444       6.816      10.582       9.298       4.068       3.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.87383674 eV

  energy  without entropy=    -1429.84417235  energy(sigma->0) =    -1429.86394861
 
 d Force = 0.8002774E-01[-0.610E-01, 0.221E+00]  d Energy = 0.8029294E-01-0.265E-03
 d Force =-0.6368687E+01[-0.884E+01,-0.390E+01]  d Ewald  =-0.6366694E+01-0.199E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.873837  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.475149 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5278: real time    0.5962
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4645.97       4565.53

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6467: real time   15.8643


--------------------------------------- Iteration   3610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0597
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8008: real time    3.8011
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9277: real time    3.9504

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6485063E-01  (-0.6556446E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8888363 magnetization 

  free energy =  -0.142993864870E+04  energy without entropy=  -0.142991875437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0633
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6509: real time    3.6512
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8086

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1065461E-01  (-0.1144181E-01)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8828994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1479  2.1479  1.8494  1.7833  1.7833  1.2994  1.1954  1.1954  0.9732  0.9732
  0.9906  0.6532  0.6532  0.7919  0.7919  0.5853  0.5853  0.6837  0.6837  0.2383
  0.2383  0.4813  0.4813  0.4764  0.4764  0.5281  0.5281  0.3438  0.3438  0.3192
  0.3192  0.4314  0.4314  0.3588  0.4187  0.4187

  free energy =  -0.142994930331E+04  energy without entropy=  -0.142992988444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0606
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4708: real time    3.4711
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6067: real time    3.6256

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4911997E-03  (-0.7094302E-03)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8841978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1948  1.9376  1.9376  1.9472  1.6860  1.3557  1.1994  1.1994  0.9635  0.9635
  0.9394  0.6732  0.6732  0.8073  0.8073  0.7711  0.7711  0.5883  0.5883  0.2313
  0.2313  0.5380  0.4931  0.4931  0.4533  0.4533  0.4470  0.4470  0.4674  0.4674
  0.3251  0.3251  0.3041  0.4307  0.3677  0.3677  0.3742

  free energy =  -0.142994979451E+04  energy without entropy=  -0.142993009721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3610(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0683
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4550: real time    2.4552
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5324: real time    2.5518

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2020537E-04  (-0.9801603E-04)
 number of electron     896.0000127 magnetization 
 augmentation part      199.8841978 magnetization 

  free energy =  -0.142994981472E+04  energy without entropy=  -0.142993022203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.17926-16972.95540-17383.27446  -270.75291  -232.38801  -466.69510
  Hartree  2605.27435  2654.14901  2471.59976  -227.96352  -253.98163  -327.59967
  E(xc)   -3992.21593 -3998.96490 -3993.92713    -1.35427    -0.26019    -2.49535
  Local    2233.98504  2048.18080  2621.35032   502.07034   497.11885   793.14562
  n-local -2692.00063 -2692.00063 -2692.00063     0.00000     0.00000     0.00000
  augment  1409.30056  1409.30056  1409.30056     0.00000     0.00000     0.00000
  Kinetic 10526.62827 10511.51074 10528.88265     9.77256    -5.15699     6.85336
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.83908   -16.41129   -13.70041    11.77220     5.33204     3.20886
  in kB     -10.54106   -11.65789    -9.73220     8.36248     3.78766     2.27944
  external pressure =      -10.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.05 kB
  Total+kin.     7.109       6.834      10.206       9.165       4.147       3.310


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.94981472 eV

  energy  without entropy=    -1429.93022203  energy(sigma->0) =    -1429.94328382
 
 d Force = 0.7611410E-01[-0.658E-01, 0.218E+00]  d Energy = 0.7597798E-01 0.136E-03
 d Force =-0.7313909E+01[-0.981E+01,-0.482E+01]  d Ewald  =-0.7311819E+01-0.209E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.949815  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.551127 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5310: real time    0.5890
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4645.27       4566.38

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7818: real time   15.9954


--------------------------------------- Iteration   3611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0585
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8443: real time    3.8447
       DOS:  cpu time    0.0019: real time    0.4813
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9706: real time    4.4720

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5636436E-01  (-0.8403862E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.8880259 magnetization 

  free energy =  -0.143000615888E+04  energy without entropy=  -0.142999783774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0850
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6052: real time    3.6056
       DOS:  cpu time    0.0019: real time    0.1377
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7338: real time    3.9202

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1245420E-01  (-0.1321546E-01)
 number of electron     896.0000199 magnetization 
 augmentation part      199.8870284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1581  2.1581  2.0137  1.9073  1.4474  1.4474  1.2301  1.2301  1.0906  1.0113
  1.0113  0.9079  0.9079  0.8020  0.8020  0.6208  0.6208  0.5786  0.5786  0.5062
  0.5062  0.6064  0.6064  0.2130  0.3951  0.3951  0.5331  0.4416  0.4416  0.2690
  0.2801  0.4570  0.4570  0.4387  0.3333  0.3333  0.3609  0.3609  0.3430

  free energy =  -0.143001861307E+04  energy without entropy=  -0.143000999649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0804
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4668: real time    3.4672
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5994: real time    3.6427

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4989801E-03  (-0.7831525E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.8873757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1656  2.1656  1.9200  1.6782  1.4680  1.4680  1.2509  1.2509  0.9752  0.9752
  0.8460  0.8460  0.6143  0.6143  0.7384  0.7384  0.5321  0.5321  0.5988  0.5988
  0.1766  0.6043  0.4226  0.4226  0.2753  0.4226  0.4226  0.4390  0.3702  0.3702
  0.3599  0.3599  0.3454  0.3576  0.3576

  free energy =  -0.143001911205E+04  energy without entropy=  -0.143001052510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3611(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0620
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.6952: real time    2.6955
       DOS:  cpu time    0.0019: real time    0.6892
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.8311: real time    3.5377

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7504526E-04  (-0.1204370E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.8870059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.1649  2.1649  1.8987  1.8987  1.4761  1.4761  1.2483  1.2483  0.9879  0.9879
  0.8106  0.8106  0.7835  0.7835  0.6257  0.6257  0.7653  0.6976  0.5301  0.5301
  0.1703  0.4227  0.4227  0.5204  0.2879  0.2879  0.4517  0.4227  0.4227  0.4063
  0.4063  0.3573  0.3573  0.3506  0.3506  0.3668

  free energy =  -0.143001918710E+04  energy without entropy=  -0.143001060607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3611(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0603
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.0381: real time    2.0384
       DOS:  cpu time    0.0021: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    2.1014: real time    2.1353

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.1016786E-05  (-0.2671955E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.8870059 magnetization 

  free energy =  -0.143001918811E+04  energy without entropy=  -0.143001062268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5586: real time    0.5590
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.01696-16967.26043-17396.82927  -259.96965  -222.82860  -470.25571
  Hartree  2617.82535  2655.86480  2466.19038  -221.94036  -248.68646  -329.65935
  E(xc)   -3992.19152 -3999.14794 -3993.98972    -1.54145    -0.31430    -2.81441
  Local    2205.29037  2041.34111  2639.80961   485.75033   483.08079   799.11833
  n-local -2691.95939 -2691.95939 -2691.95939     0.00000     0.00000     0.00000
  augment  1409.37693  1409.37693  1409.37693     0.00000     0.00000     0.00000
  Kinetic 10526.08993 10511.32872 10529.38151     9.27399    -5.61771     7.31585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.21677   -16.08768   -13.65143    11.57286     5.63372     3.70470
  in kB     -10.80936   -11.42801    -9.69740     8.22088     4.00196     2.63167
  external pressure =      -10.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.05 kB
  Total+kin.     6.987       7.128      10.027       9.024       4.241       3.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.01918811 eV

  energy  without entropy=    -1430.01062268  energy(sigma->0) =    -1430.01633297
 
 d Force = 0.6972028E-01[-0.738E-01, 0.213E+00]  d Energy = 0.6937340E-01 0.347E-03
 d Force =-0.8304283E+01[-0.108E+02,-0.579E+01]  d Ewald  =-0.8302124E+01-0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1005: real time    1.8349


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.019188  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.620501 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5649: real time    3.9871
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36871.45 KBytes
  max/ min on nodes  :       4646.53       4563.98

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   18.2332: real time   25.0640


--------------------------------------- Iteration   3612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0879
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8158: real time    3.8161
       DOS:  cpu time    0.0022: real time    0.0164
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9428: real time    4.0077

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4796744E-01  (-0.8148933E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.8958580 magnetization 

  free energy =  -0.143006715454E+04  energy without entropy=  -0.143006935512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.2844
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6195: real time    3.6198
       DOS:  cpu time    0.0020: real time    0.0145
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7473: real time    4.0111

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1254348E-01  (-0.1333357E-01)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8901164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.1754  2.1754  1.8220  1.7835  1.7835  1.4374  1.4374  1.1899  1.1899  1.0574
  0.9134  0.9134  0.8513  0.8513  0.5955  0.5955  0.7680  0.5250  0.5250  0.6348
  0.1861  0.4934  0.4934  0.5384  0.5202  0.4317  0.4317  0.2778  0.2778  0.3964
  0.3964  0.4404  0.4404  0.3584  0.3584  0.3524  0.3524  0.3426

  free energy =  -0.143007969802E+04  energy without entropy=  -0.143008179379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.1340
    SETDIJ:  cpu time    0.0267: real time    0.0267
     EDDAV:  cpu time    3.4962: real time    3.4964
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6239: real time    3.7263

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5723155E-03  (-0.7482192E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8893842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1662  2.1662  1.8697  1.8697  1.6571  1.6571  1.1551  1.1551  1.1338  1.1338
  0.9665  0.9665  0.8532  0.8532  0.5910  0.5910  0.7854  0.5117  0.5117  0.6083
  0.6083  0.1870  0.5858  0.4909  0.4909  0.2859  0.2859  0.3923  0.3923  0.5178
  0.3618  0.3618  0.3128  0.3501  0.3501  0.3946  0.3946  0.4291  0.4291

  free energy =  -0.143008027033E+04  energy without entropy=  -0.143008271567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3612(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.1379
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.4136: real time    2.4139
       DOS:  cpu time    0.0020: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    2.4729: real time    2.5859

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5955965E-04  (-0.8542010E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8893842 magnetization 

  free energy =  -0.143008032989E+04  energy without entropy=  -0.143008262102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.08280-16961.55600-17409.14226  -248.58613  -213.05755  -472.71989
  Hartree  2630.22367  2657.65448  2460.86983  -215.61914  -243.25397  -331.23313
  E(xc)   -3992.19593 -3999.33348 -3994.08664    -1.73511    -0.40443    -3.12588
  Local    2176.91186  2034.25409  2656.90872   468.61344   468.59536   803.59404
  n-local -2691.95644 -2691.95644 -2691.95644     0.00000     0.00000     0.00000
  augment  1409.41288  1409.41288  1409.41288     0.00000     0.00000     0.00000
  Kinetic 10525.57812 10511.37441 10529.87002     8.73233    -5.96223     7.61042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.74011   -15.78153   -13.75535    11.40540     5.91717     4.12557
  in kB     -11.18111   -11.21054    -9.77123     8.10192     4.20331     2.93063
  external pressure =      -10.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.97 kB
  Total+kin.     6.763       7.411       9.734       8.890       4.323       3.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.08032989 eV

  energy  without entropy=    -1430.08262102  energy(sigma->0) =    -1430.08109360
 
 d Force = 0.6122771E-01[-0.831E-01, 0.206E+00]  d Energy = 0.6114178E-01 0.859E-04
 d Force =-0.9327783E+01[-0.119E+02,-0.679E+01]  d Ewald  =-0.9325572E+01-0.221E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1013: real time    2.0421


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.080330  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.681642 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5732: real time    4.8283
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4646.53       4564.27

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7882: real time   22.9663


--------------------------------------- Iteration   3613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0775
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8316: real time    3.8320
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9581: real time    3.9994

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3993121E-01  (-0.6763622E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8944432 magnetization 

  free energy =  -0.143012020155E+04  energy without entropy=  -0.143013198487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.2196
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6234: real time    3.6237
       DOS:  cpu time    0.0019: real time    0.0170
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7502: real time    3.9518

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1049851E-01  (-0.1119165E-01)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8911724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2680  2.1156  2.0102  2.0102  1.4254  1.4254  1.4793  0.9693  0.9693  0.9813
  0.9813  0.8961  0.8961  0.6081  0.6081  0.6492  0.6492  0.5151  0.5151  0.1664
  0.6136  0.4011  0.4011  0.5196  0.5196  0.4164  0.4164  0.2730  0.2730  0.4240
  0.4240  0.3002  0.3624  0.3624  0.3824  0.3254

  free energy =  -0.143013070006E+04  energy without entropy=  -0.143014232742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.1138
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3680: real time    3.3684
       DOS:  cpu time    0.0017: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4936: real time    3.5757

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4784435E-03  (-0.6175200E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8926402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.2364  2.1576  1.9807  1.9807  1.4479  1.4479  1.4883  1.0617  1.0617  0.9436
  0.9436  0.8982  0.8982  0.6075  0.6075  0.7469  0.5973  0.5973  0.6220  0.4670
  0.4670  0.1823  0.4018  0.4018  0.5295  0.5295  0.2697  0.2697  0.4017  0.4017
  0.3056  0.3616  0.3616  0.4433  0.4236  0.3792  0.3325

  free energy =  -0.143013117850E+04  energy without entropy=  -0.143014303862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3613(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0321: real time    0.1011
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.3720: real time    2.3730
       DOS:  cpu time    0.0018: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    2.4311: real time    2.5143

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5555159E-04  (-0.7092325E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.8926402 magnetization 

  free energy =  -0.143013123405E+04  energy without entropy=  -0.143014301828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5574: real time    0.5578
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0393: real time    0.0395
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.31111-16956.02033-17420.08258  -236.63770  -203.19900  -474.07542
  Hartree  2642.15299  2659.87660  2456.73599  -209.07135  -237.48405  -332.35842
  E(xc)   -3992.23082 -3999.51488 -3994.21023    -1.93740    -0.52141    -3.42352
  Local    2149.32973  2026.92083  2671.64146   450.75545   453.61152   806.60992
  n-local -2691.97125 -2691.97125 -2691.97125     0.00000     0.00000     0.00000
  augment  1409.42370  1409.42370  1409.42370     0.00000     0.00000     0.00000
  Kinetic 10525.13044 10511.60753 10530.29392     8.15392    -6.20398     7.70573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.10780   -15.30929   -13.80048    11.26292     6.20308     4.45828
  in kB     -11.44231   -10.87508    -9.80328     8.00071     4.40641     3.16698
  external pressure =      -10.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      7.98 kB
  Total+kin.     6.654       7.811       9.479       8.758       4.411       2.994


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.13123405 eV

  energy  without entropy=    -1430.14301828  energy(sigma->0) =    -1430.13516213
 
 d Force = 0.5122217E-01[-0.942E-01, 0.197E+00]  d Energy = 0.5090416E-01 0.318E-03
 d Force =-0.1036939E+02[-0.129E+02,-0.782E+01]  d Ewald  =-0.1036716E+02-0.223E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1026: real time    1.9455


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.131234  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.732547 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5712: real time    5.2246
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4645.83       4562.16

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6312: real time   22.6628


--------------------------------------- Iteration   3614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0842
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7558: real time    3.7561
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8817: real time    3.9300

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2910033E-01  (-0.5524044E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.9009570 magnetization 

  free energy =  -0.143016027883E+04  energy without entropy=  -0.143017957789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.1722
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6515: real time    3.6519
       DOS:  cpu time    0.0018: real time    0.0239
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7782: real time    3.9398

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9774602E-02  (-0.1045275E-01)
 number of electron     895.9999791 magnetization 
 augmentation part      199.8952919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.3133  2.0481  2.0481  2.0101  1.4705  1.4705  1.3972  1.0454  1.0454  1.1158
  1.1158  0.9039  0.8367  0.8367  0.5946  0.5946  0.7148  0.5606  0.5606  0.6263
  0.6263  0.1762  0.5365  0.5365  0.4312  0.4312  0.2522  0.2522  0.3822  0.3822
  0.4700  0.4700  0.4532  0.3233  0.3233  0.3333  0.3913  0.3659  0.3659

  free energy =  -0.143017005344E+04  energy without entropy=  -0.143018922794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0922
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    3.4095: real time    3.4098
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5375: real time    3.5983

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4190336E-03  (-0.5551710E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.8970667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.2083  2.0480  2.0480  1.5175  1.4336  1.4336  1.1489  1.1489  0.9519  0.9519
  0.9585  0.8693  0.8693  0.6588  0.6588  0.5837  0.5837  0.6672  0.4887  0.4887
  0.1964  0.2853  0.2853  0.4249  0.4249  0.4794  0.4794  0.2880  0.3658  0.3658
  0.3226  0.4303  0.3561  0.3789  0.3789

  free energy =  -0.143017047247E+04  energy without entropy=  -0.143018964478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3614(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.1305
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3478: real time    2.3483
       DOS:  cpu time    0.0019: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    2.4080: real time    2.5246

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2165330E-04  (-0.6655282E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.8970667 magnetization 

  free energy =  -0.143017049412E+04  energy without entropy=  -0.143018964377E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0672: real time    0.0672
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5579: real time    0.5583
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0430: real time    0.0432
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17066.64809-16950.82393-17429.53004  -224.14909  -193.38328  -474.31999
  Hartree  2654.39848  2662.14996  2453.32507  -202.20366  -231.76485  -332.92755
  E(xc)   -3992.28530 -3999.68592 -3994.34718    -2.14508    -0.66285    -3.70742
  Local    2121.62388  2019.81610  2684.29727   432.09659   438.65945   808.04496
  n-local -2691.99665 -2691.99665 -2691.99665     0.00000     0.00000     0.00000
  augment  1409.43873  1409.43873  1409.43873     0.00000     0.00000     0.00000
  Kinetic 10524.79218 10512.07208 10530.65784     7.54414    -6.36049     7.59799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.30825   -14.66111   -13.78644    11.14290     6.48798     4.68799
  in kB     -11.58470   -10.41464    -9.79331     7.91545     4.60879     3.33015
  external pressure =      -10.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.09 kB
  Total+kin.     6.669       8.329       9.266       8.627       4.500       2.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.17049412 eV

  energy  without entropy=    -1430.18964377  energy(sigma->0) =    -1430.17687734
 
 d Force = 0.3967519E-01[-0.107E+00, 0.186E+00]  d Energy = 0.3926007E-01 0.415E-03
 d Force =-0.1141417E+02[-0.140E+02,-0.885E+01]  d Ewald  =-0.1141197E+02-0.220E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0995: real time    2.0288


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.170494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.771807 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5579: real time    3.1887
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4644.14       4565.95

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5953: real time   20.7106


--------------------------------------- Iteration   3615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0900
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7535: real time    3.7538
       DOS:  cpu time    0.0020: real time    0.0086
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8796: real time    3.9418

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1744876E-01  (-0.5713875E-02)
 number of electron     895.9999524 magnetization 
 augmentation part      199.9042141 magnetization 

  free energy =  -0.143018792123E+04  energy without entropy=  -0.143021190664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.2245
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6541: real time    3.6545
       DOS:  cpu time    0.0021: real time    0.0172
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.9874

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8813169E-02  (-0.9477303E-02)
 number of electron     895.9999524 magnetization 
 augmentation part      199.9007845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0921  2.0921  2.0465  1.5607  1.4866  1.4866  1.2117  1.2117  0.9785  0.9785
  0.9610  0.8468  0.8468  0.8687  0.8687  0.6796  0.6151  0.6151  0.5596  0.5596
  0.2094  0.4004  0.4004  0.5012  0.3496  0.3496  0.4517  0.4517  0.3769  0.3769
  0.2903  0.3112  0.3112  0.3643  0.3837  0.3837  0.4002

  free energy =  -0.143019673440E+04  energy without entropy=  -0.143022062706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.1087
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3797: real time    3.3801
       DOS:  cpu time    0.0020: real time    0.0193
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5063: real time    3.6006

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4047002E-03  (-0.5195206E-03)
 number of electron     895.9999524 magnetization 
 augmentation part      199.9020122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1282  2.1282  1.8998  1.5814  1.5814  1.5654  1.2101  1.2101  0.9827  0.9827
  0.8686  0.8686  0.9767  0.8642  0.8642  0.6573  0.6573  0.6874  0.5552  0.5552
  0.4334  0.4334  0.2118  0.3900  0.3900  0.4694  0.4694  0.4660  0.4660  0.2918
  0.2918  0.3421  0.3421  0.3085  0.3712  0.3712  0.3704  0.3941

  free energy =  -0.143019713910E+04  energy without entropy=  -0.143022110686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3615(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0984
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2629: real time    2.2632
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3226: real time    2.3891

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2612820E-04  (-0.6000769E-04)
 number of electron     895.9999524 magnetization 
 augmentation part      199.9020122 magnetization 

  free energy =  -0.143019716523E+04  energy without entropy=  -0.143022111646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17051.05583-16946.12436-17437.37858  -211.13589  -183.74976  -473.46216
  Hartree  2666.53374  2664.42969  2451.26551  -195.01193  -226.00733  -333.07624
  E(xc)   -3992.35763 -3999.83989 -3994.49592    -2.35657    -0.82457    -3.97038
  Local    2094.26816  2013.24942  2694.18502   412.64250   423.80863   808.09320
  n-local -2691.98274 -2691.98274 -2691.98274     0.00000     0.00000     0.00000
  augment  1409.46269  1409.46269  1409.46269     0.00000     0.00000     0.00000
  Kinetic 10524.57930 10512.71904 10530.94115     6.92043    -6.44900     7.25385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.18380   -13.71762   -13.63434    11.05854     6.77797     4.83827
  in kB     -11.49629    -9.74443    -9.68526     7.85553     4.81479     3.43690
  external pressure =      -10.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.37 kB
  Total+kin.     6.919       9.048       9.155       8.505       4.596       2.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.19716523 eV

  energy  without entropy=    -1430.22111646  energy(sigma->0) =    -1430.20514898
 
 d Force = 0.2684838E-01[-0.121E+00, 0.174E+00]  d Energy = 0.2667111E-01 0.177E-03
 d Force =-0.1244555E+02[-0.150E+02,-0.987E+01]  d Ewald  =-0.1244340E+02-0.215E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0939: real time    1.2739


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.197165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.798478 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5672: real time    4.0319
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4640.91       4564.27

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4798: real time   20.7685


--------------------------------------- Iteration   3616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0586
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7622: real time    3.7625
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9110

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4485683E-02  (-0.5502097E-02)
 number of electron     895.9999407 magnetization 
 augmentation part      199.9112900 magnetization 

  free energy =  -0.143020162479E+04  energy without entropy=  -0.143022772271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.2329
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6294: real time    3.6297
       DOS:  cpu time    0.0019: real time    0.0143
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7566: real time    3.9687

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8945847E-02  (-0.9638595E-02)
 number of electron     895.9999408 magnetization 
 augmentation part      199.9075372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  2.1055  1.9865  1.8133  1.6678  1.6678  1.0594  1.0594  0.8811  0.8811  0.9462
  0.8833  0.8736  0.8736  0.7584  0.7584  0.5994  0.5994  0.1809  0.5846  0.5846
  0.3871  0.3871  0.2338  0.4890  0.4890  0.4437  0.4437  0.3866  0.3866  0.3249
  0.3249  0.3552  0.3552  0.4481  0.3815

  free energy =  -0.143021057063E+04  energy without entropy=  -0.143023681717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0812
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4661: real time    3.4664
       DOS:  cpu time    0.0019: real time    0.0165
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5952: real time    3.6558

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4194977E-03  (-0.5527231E-03)
 number of electron     895.9999407 magnetization 
 augmentation part      199.9078254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.0713  2.0713  1.8250  1.7280  1.7280  1.2290  1.0214  1.0214  0.8832  0.8832
  0.9374  0.9374  0.8426  0.6069  0.6069  0.7048  0.7048  0.6641  0.6641  0.4026
  0.4026  0.2141  0.2355  0.4870  0.4870  0.4934  0.2859  0.4485  0.3970  0.3970
  0.3837  0.3837  0.3432  0.3432  0.3939  0.3542

  free energy =  -0.143021099013E+04  energy without entropy=  -0.143023701048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3616(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.1003
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2952: real time    2.2954
       DOS:  cpu time    0.0020: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time    2.3578: real time    2.4356

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2845941E-04  (-0.6615687E-04)
 number of electron     895.9999407 magnetization 
 augmentation part      199.9078254 magnetization 

  free energy =  -0.143021101859E+04  energy without entropy=  -0.143023708714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17035.51883-16942.06397-17443.53395  -197.61066  -174.44525  -471.52009
  Hartree  2678.67742  2666.73250  2450.25859  -187.59834  -220.32085  -332.44267
  E(xc)   -3992.45861 -3999.98749 -3994.66432    -2.57059    -1.00298    -4.20954
  Local    2067.07672  2007.30804  2701.49789   392.51295   409.31518   806.33067
  n-local -2691.92614 -2691.92614 -2691.92614     0.00000     0.00000     0.00000
  augment  1409.46925  1409.46925  1409.46925     0.00000     0.00000     0.00000
  Kinetic 10524.48352 10513.49546 10531.07540     6.29575    -6.49531     6.68759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.82815   -12.60382   -13.45475    11.02911     7.05078     4.84596
  in kB     -11.24366    -8.95323    -9.55769     7.83462     5.00858     3.44237
  external pressure =       -9.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.76 kB
  Total+kin.     7.339       9.874       9.072       8.408       4.681       2.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.21101859 eV

  energy  without entropy=    -1430.23708714  energy(sigma->0) =    -1430.21970811
 
 d Force = 0.1362152E-01[-0.134E+00, 0.162E+00]  d Energy = 0.1385336E-01-0.232E-03
 d Force =-0.1344401E+02[-0.160E+02,-0.109E+02]  d Ewald  =-0.1344194E+02-0.207E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1005: real time    2.1308


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.211019  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.812331 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5742: real time    4.8027
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4637.67       4560.61

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6070: real time   22.4933


--------------------------------------- Iteration   3617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0804
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8055: real time    3.8059
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9326: real time    3.9760

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9616262E-02  (-0.5851710E-02)
 number of electron     895.9999506 magnetization 
 augmentation part      199.9143127 magnetization 

  free energy =  -0.143020137387E+04  energy without entropy=  -0.143022703243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.3020
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6702: real time    3.6705
       DOS:  cpu time    0.0021: real time    0.0178
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7980: real time    4.0822

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9644376E-02  (-0.1030375E-01)
 number of electron     895.9999506 magnetization 
 augmentation part      199.9114786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.0901  2.0901  1.9129  1.7859  1.7859  1.2914  1.1258  1.1258  0.8945  0.8945
  0.9129  0.9129  0.7624  0.7624  0.8022  0.8022  0.5731  0.5731  0.7453  0.5183
  0.5183  0.2209  0.4248  0.4248  0.5259  0.5259  0.4780  0.4780  0.2673  0.3811
  0.3811  0.3370  0.3370  0.4627  0.3231  0.3422  0.3888  0.4157

  free energy =  -0.143021101825E+04  energy without entropy=  -0.143023693880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0978
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4447: real time    3.4450
       DOS:  cpu time    0.0019: real time    0.0100
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5724: real time    3.6454

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4181112E-03  (-0.5844302E-03)
 number of electron     895.9999506 magnetization 
 augmentation part      199.9109427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0717  2.0717  1.8966  1.8030  1.8030  1.2865  1.1918  1.1918  0.8547  0.8547
  1.0046  0.8839  0.8839  0.9068  0.8424  0.8424  0.5855  0.5855  0.7471  0.2160
  0.5613  0.5613  0.4241  0.4241  0.2644  0.4057  0.4057  0.4747  0.4747  0.5043
  0.5043  0.3242  0.3242  0.3242  0.3890  0.3890  0.4219  0.3900  0.3505

  free energy =  -0.143021143636E+04  energy without entropy=  -0.143023711181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3617(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0972
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3751: real time    2.3754
       DOS:  cpu time    0.0019: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time    2.4382: real time    2.5097

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.9488853E-05  (-0.7706845E-04)
 number of electron     895.9999506 magnetization 
 augmentation part      199.9109427 magnetization 

  free energy =  -0.143021144585E+04  energy without entropy=  -0.143023700776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.2100: real time    0.2100
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17020.04513-16938.76891-17447.91354  -183.58433  -165.62423  -468.52142
  Hartree  2690.31583  2669.36808  2450.38075  -179.64172  -214.96715  -331.56093
  E(xc)   -3992.59788 -4000.13972 -3994.85447    -2.78109    -1.19307    -4.42556
  Local    2040.49452  2001.64123  2705.98501   371.44121   395.63079   803.36977
  n-local -2691.80772 -2691.80772 -2691.80772     0.00000     0.00000     0.00000
  augment  1409.41520  1409.41520  1409.41520     0.00000     0.00000     0.00000
  Kinetic 10524.50869 10514.36151 10530.97385     5.64781    -6.51785     5.89480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.34797   -11.56180   -13.45240    11.08188     7.32849     4.75666
  in kB     -10.90256    -8.21302    -9.55603     7.87211     5.20585     3.37893
  external pressure =       -9.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      9.12 kB
  Total+kin.     7.853      10.633       8.873       8.355       4.773       1.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.21144585 eV

  energy  without entropy=    -1430.23700776  energy(sigma->0) =    -1430.21996648
 
 d Force = 0.1456455E-03[-0.149E+00, 0.149E+00]  d Energy = 0.4272547E-03-0.282E-03
 d Force =-0.1439131E+02[-0.170E+02,-0.118E+02]  d Ewald  =-0.1438933E+02-0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0930: real time    1.2419


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.211446  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.812758 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5592: real time    4.2571
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4634.44       4562.02

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7401: real time   21.2984


--------------------------------------- Iteration   3618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0873
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7223: real time    3.7228
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8587: real time    3.9019

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2314795E-01  (-0.6030654E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.9163345 magnetization 

  free energy =  -0.143018828841E+04  energy without entropy=  -0.143021086173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.1820
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6253: real time    3.6257
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7575: real time    3.9050

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9744331E-02  (-0.1043765E-01)
 number of electron     895.9999675 magnetization 
 augmentation part      199.9131986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.0654  2.0654  1.8811  1.6693  1.6693  1.6564  1.4497  1.1954  0.9053  0.9053
  0.8245  0.8245  0.8108  0.8108  0.7471  0.5835  0.5835  0.6896  0.5020  0.5020
  0.2000  0.5494  0.4592  0.4592  0.4034  0.4034  0.3187  0.3187  0.3255  0.3255
  0.3666  0.3666  0.4742  0.4382  0.4009  0.4046

  free energy =  -0.143019803274E+04  energy without entropy=  -0.143022057182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.1165
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3945: real time    3.3949
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5255: real time    3.6085

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3072550E-03  (-0.6428146E-03)
 number of electron     895.9999675 magnetization 
 augmentation part      199.9127119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1203  2.1203  1.8707  1.6775  1.6323  1.6323  1.4706  1.0965  1.0965  0.8242
  0.8242  0.8736  0.8736  0.7871  0.7871  0.7436  0.5381  0.5381  0.6194  0.6194
  0.5600  0.2411  0.2411  0.4242  0.4242  0.4161  0.4161  0.4985  0.3204  0.3204
  0.3570  0.3570  0.4441  0.4100  0.4100  0.3620  0.3901

  free energy =  -0.143019833999E+04  energy without entropy=  -0.143022095797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3618(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.1263
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4547: real time    2.4550
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5175: real time    2.6093

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.4974340E-04  (-0.7776502E-04)
 number of electron     895.9999675 magnetization 
 augmentation part      199.9127119 magnetization 

  free energy =  -0.143019838974E+04  energy without entropy=  -0.143022103251E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5698: real time    0.5700
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17004.67210-16936.34582-17450.44708  -169.07121  -157.44967  -464.50237
  Hartree  2701.75055  2671.81552  2450.67750  -171.65771  -209.72529  -330.06863
  E(xc)   -3992.77926 -4000.29926 -3995.07415    -2.98809    -1.38848    -4.61374
  Local    2014.19089  1996.85149  2708.48636   349.88327   382.64356   798.85629
  n-local -2691.63759 -2691.63759 -2691.63759     0.00000     0.00000     0.00000
  augment  1409.27397  1409.27397  1409.27397     0.00000     0.00000     0.00000
  Kinetic 10524.71314 10515.32215 10530.70624     5.02010    -6.51857     4.89745
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.79187   -10.65102   -13.64623    11.18636     7.56156     4.56899
  in kB     -10.50753    -7.56604    -9.69371     7.94633     5.37141     3.24562
  external pressure =       -9.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.42 kB
  Total+kin.     8.426      11.279       8.549       8.326       4.835       1.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.19838974 eV

  energy  without entropy=    -1430.22103251  energy(sigma->0) =    -1430.20593733
 
 d Force =-0.1328750E-01[-0.163E+00, 0.136E+00]  d Energy =-0.1305611E-01-0.231E-03
 d Force =-0.1526450E+02[-0.178E+02,-0.127E+02]  d Ewald  =-0.1526264E+02-0.187E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0976: real time    2.0658


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.198390  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.799702 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5580: real time    3.4335
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4635.56       4564.27

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6692: real time   21.0542


--------------------------------------- Iteration   3619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0870
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7642: real time    3.7645
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8967: real time    3.9429

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3633439E-01  (-0.6509445E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9152029 magnetization 

  free energy =  -0.143016200560E+04  energy without entropy=  -0.143017924391E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.1451
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5953: real time    3.5956
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7291: real time    3.8399

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9962409E-02  (-0.1077489E-01)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9156207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.0550  2.0550  1.8411  1.8411  1.7822  1.6697  1.4473  1.2498  1.2498  0.8811
  0.8811  0.8169  0.8169  0.5692  0.5692  0.7897  0.7897  0.7575  0.7403  0.7403
  0.4961  0.4961  0.2094  0.4385  0.4385  0.5367  0.3016  0.3016  0.4311  0.4311
  0.3327  0.3586  0.3586  0.4415  0.4330  0.3988  0.3988  0.3741  0.3829

  free energy =  -0.143017196801E+04  energy without entropy=  -0.143018923446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0827
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3905: real time    3.3909
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5227: real time    3.5698

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4122444E-03  (-0.6370424E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9154415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.0777  2.0777  2.0119  1.7623  1.7623  1.2198  1.2198  1.2103  1.2103  0.8596
  0.8596  0.8044  0.8044  0.5603  0.5603  0.6538  0.6538  0.6708  0.4244  0.4244
  0.4904  0.4904  0.2293  0.3267  0.3267  0.3036  0.3036  0.4200  0.4200  0.4398
  0.4398  0.3753  0.3753  0.4324  0.4324

  free energy =  -0.143017238026E+04  energy without entropy=  -0.143018951442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3619(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0993
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3859: real time    2.3861
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4468: real time    2.5127

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4584025E-04  (-0.8138802E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.9154415 magnetization 

  free energy =  -0.143017242610E+04  energy without entropy=  -0.143018962065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5594: real time    0.5595
    STRESS:  cpu time    0.2045: real time    0.2046
    FORCOR:  cpu time    0.0667: real time    0.0667
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16989.46875-16934.88110-17451.07778  -154.09413  -150.08938  -459.50756
  Hartree  2713.80488  2674.07704  2452.93426  -163.11549  -204.82937  -328.12491
  E(xc)   -3992.98130 -4000.44438 -3995.28687    -3.18532    -1.58621    -4.77182
  Local    1987.66141  1993.29579  2707.41334   327.38467   370.74511   792.99650
  n-local -2691.45236 -2691.45236 -2691.45236     0.00000     0.00000     0.00000
  augment  1409.14287  1409.14287  1409.14287     0.00000     0.00000     0.00000
  Kinetic 10525.10696 10516.36366 10530.18963     4.38484    -6.50062     3.70638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.81776    -9.52996   -13.76838    11.37457     7.73953     4.29858
  in kB      -9.81556    -6.76968    -9.78048     8.08002     5.49784     3.05353
  external pressure =       -8.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.88 kB
  Total+kin.     9.300      12.052       8.294       8.346       4.859       0.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.17242610 eV

  energy  without entropy=    -1430.18962065  energy(sigma->0) =    -1430.17815762
 
 d Force =-0.2599756E-01[-0.176E+00, 0.124E+00]  d Energy =-0.2596364E-01-0.339E-04
 d Force =-0.1603925E+02[-0.186E+02,-0.135E+02]  d Ewald  =-0.1603751E+02-0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0969: real time    1.6672


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.172426  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.773739 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5538: real time    3.3887
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4632.05       4563.28

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5897: real time   20.6636


--------------------------------------- Iteration   3620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0823
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7135: real time    3.7139
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8453: real time    3.8878

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4819271E-01  (-0.6113079E-02)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9202382 magnetization 

  free energy =  -0.143012418755E+04  energy without entropy=  -0.143013422949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.2286
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6584: real time    3.6588
       DOS:  cpu time    0.0021: real time    0.0105
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.9894

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9560607E-02  (-0.1029657E-01)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9162620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.0871  2.0871  2.0057  1.7561  1.7561  1.5469  1.2393  1.2393  1.2281  1.0362
  0.8783  0.8783  0.7941  0.7941  0.6741  0.6741  0.5453  0.5453  0.4606  0.4606
  0.4873  0.4873  0.2063  0.4668  0.4668  0.3174  0.3174  0.3135  0.3594  0.3594
  0.4176  0.4176  0.4294  0.4294  0.4391  0.3956  0.3603

  free energy =  -0.143013374815E+04  energy without entropy=  -0.143014375485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.1177
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3722: real time    3.3726
       DOS:  cpu time    0.0021: real time    0.0149
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5001: real time    3.5967

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3440323E-03  (-0.5885670E-03)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9172668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.0844  2.0844  2.0211  1.7348  1.7348  1.5814  1.2343  1.2343  1.1741  1.1741
  0.8802  0.8802  0.8042  0.8042  0.4765  0.4765  0.6552  0.6552  0.5767  0.5767
  0.4750  0.4750  0.2016  0.4736  0.4736  0.3220  0.3220  0.2899  0.3888  0.3888
  0.3126  0.3472  0.4266  0.4266  0.4063  0.4063  0.4373  0.4020

  free energy =  -0.143013409219E+04  energy without entropy=  -0.143014428433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3620(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0787
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2169: real time    2.2171
       DOS:  cpu time    0.0021: real time    0.0172
    --------------------------------------------
      LOOP:  cpu time    2.2790: real time    2.3382

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4305281E-04  (-0.6885317E-04)
 number of electron     895.9999751 magnetization 
 augmentation part      199.9172668 magnetization 

  free energy =  -0.143013413524E+04  energy without entropy=  -0.143014425076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0644: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16974.53546-16934.44339-17449.75608  -138.68735  -143.71613  -453.58856
  Hartree  2725.21827  2676.06535  2455.97658  -154.38872  -200.22715  -325.49301
  E(xc)   -3993.20711 -4000.58160 -3995.50303    -3.37591    -1.78643    -4.90100
  Local    1962.02977  1990.89005  2703.69444   304.29727   360.01982   785.51587
  n-local -2691.26434 -2691.26434 -2691.26434     0.00000     0.00000     0.00000
  augment  1408.98668  1408.98668  1408.98668     0.00000     0.00000     0.00000
  Kinetic 10525.74514 10517.51853 10529.50062     3.78270    -6.44269     2.37809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.65853    -8.46020   -13.99661    11.62799     7.84742     3.91139
  in kB      -8.99209    -6.00977    -9.94261     8.26003     5.57448     2.77849
  external pressure =       -8.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.35 kB
  Total+kin.    10.311      12.764       7.984       8.406       4.835       0.312


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.13413524 eV

  energy  without entropy=    -1430.14425076  energy(sigma->0) =    -1430.13750708
 
 d Force =-0.3805914E-01[-0.189E+00, 0.113E+00]  d Energy =-0.3829086E-01 0.232E-03
 d Force =-0.1669387E+02[-0.192E+02,-0.141E+02]  d Ewald  =-0.1669227E+02-0.160E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0923: real time    0.9635


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.134135  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.735448 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5469: real time    2.4508
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36842.48 KBytes
  max/ min on nodes  :       4628.25       4567.22

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3933: real time   18.8558


--------------------------------------- Iteration   3621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0666
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7012: real time    3.7016
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8325: real time    3.8603

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5859749E-01  (-0.6237200E-02)
 number of electron     895.9999673 magnetization 
 augmentation part      199.9205169 magnetization 

  free energy =  -0.143007549469E+04  energy without entropy=  -0.143007715375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1675
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6228: real time    3.6232
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.8866

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9331285E-02  (-0.1008378E-01)
 number of electron     895.9999673 magnetization 
 augmentation part      199.9197145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1222  2.1222  2.0787  1.8018  1.8018  1.4462  1.1823  1.1823  0.9590  0.9590
  0.7789  0.7789  0.7916  0.7916  0.6138  0.6138  0.5110  0.5110  0.6153  0.4500
  0.4500  0.2185  0.4848  0.4848  0.2773  0.2773  0.4627  0.4158  0.4158  0.3667
  0.3667  0.3991  0.3991  0.3459  0.3459

  free energy =  -0.143008482598E+04  energy without entropy=  -0.143008680758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.1068
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3611: real time    3.3614
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4902: real time    3.5645

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4058302E-03  (-0.5353957E-03)
 number of electron     895.9999673 magnetization 
 augmentation part      199.9192833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.1611  2.1611  2.1393  1.7974  1.7974  1.4389  1.1873  1.1873  1.0098  1.0098
  0.8115  0.8115  0.8133  0.8133  0.5847  0.5847  0.6126  0.4575  0.4575  0.5224
  0.5224  0.4573  0.4573  0.2162  0.5281  0.2996  0.2996  0.3539  0.3539  0.4447
  0.4447  0.3715  0.3715  0.3498  0.3498  0.4035

  free energy =  -0.143008523181E+04  energy without entropy=  -0.143008728902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3621(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.2007
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2083: real time    2.2087
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2697: real time    2.4366

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3951295E-04  (-0.5510105E-04)
 number of electron     895.9999673 magnetization 
 augmentation part      199.9192833 magnetization 

  free energy =  -0.143008527132E+04  energy without entropy=  -0.143008739903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16960.00823-16935.08685-17446.44337  -122.90046  -138.50441  -446.80183
  Hartree  2736.53426  2677.75863  2460.09004  -145.27444  -196.26583  -322.32514
  E(xc)   -3993.45378 -4000.70248 -3995.71602    -3.55539    -1.98634    -5.00004
  Local    1937.06138  1989.86127  2697.11087   280.44479   350.96257   776.64799
  n-local -2691.07550 -2691.07550 -2691.07550     0.00000     0.00000     0.00000
  augment  1408.82042  1408.82042  1408.82042     0.00000     0.00000     0.00000
  Kinetic 10526.53133 10518.67321 10528.60001     3.21770    -6.33194     0.94986
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.22161    -7.38278   -14.24503    11.93220     7.87404     3.47085
  in kB      -7.97136    -5.24442   -10.11908     8.47613     5.59339     2.46555
  external pressure =       -7.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.89 kB
  Total+kin.    11.521      13.456       7.684       8.499       4.754      -0.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.08527132 eV

  energy  without entropy=    -1430.08739903  energy(sigma->0) =    -1430.08598056
 
 d Force =-0.4846379E-01[-0.199E+00, 0.102E+00]  d Energy =-0.4886392E-01 0.400E-03
 d Force =-0.1719836E+02[-0.197E+02,-0.147E+02]  d Ewald  =-0.1719686E+02-0.150E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0962: real time    4.6284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.085271  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.686584 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5568: real time    4.6224
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4627.97       4570.88

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.3380: real time   24.6200


--------------------------------------- Iteration   3622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0917
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7404: real time    3.7408
       DOS:  cpu time    0.0020: real time    0.0192
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.9391

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.6798087E-01  (-0.7472963E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9231201 magnetization 

  free energy =  -0.143001725094E+04  energy without entropy=  -0.143001098918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.1102
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5810: real time    3.5818
       DOS:  cpu time    0.0020: real time    0.0133
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7088: real time    3.7954

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1048448E-01  (-0.1118567E-01)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9227926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.1540  2.1540  2.1319  1.8032  1.8032  1.4198  1.2522  1.2522  1.0736  1.0736
  0.7561  0.7561  0.8513  0.8513  0.8151  0.8151  0.5142  0.5142  0.5882  0.5882
  0.4342  0.4342  0.2261  0.5085  0.5085  0.3016  0.3016  0.3664  0.3664  0.3367
  0.3367  0.4199  0.4199  0.4470  0.4470  0.4286  0.4286  0.3604

  free energy =  -0.143002773541E+04  energy without entropy=  -0.143002136156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0811
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3610: real time    3.3614
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5017: real time    3.5398

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4790778E-03  (-0.5877370E-03)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9225134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1284  2.1284  2.1232  1.8658  1.8658  1.4145  1.2619  1.2619  1.1285  1.1285
  0.8350  0.8350  0.8792  0.8792  0.8204  0.8204  0.4389  0.4389  0.5399  0.5399
  0.5859  0.5859  0.5286  0.5286  0.4151  0.4151  0.2505  0.2878  0.2878  0.4552
  0.4552  0.3904  0.3904  0.3397  0.3397  0.3735  0.3735  0.4160  0.3717

  free energy =  -0.143002821449E+04  energy without entropy=  -0.143002196246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3622(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.1166
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2499: real time    2.2502
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3122: real time    2.3950

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3563449E-04  (-0.6292027E-04)
 number of electron     895.9999642 magnetization 
 augmentation part      199.9225134 magnetization 

  free energy =  -0.143002825013E+04  energy without entropy=  -0.143002190513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0347: real time    0.0347
    FORNL :  cpu time    0.5667: real time    0.5670
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16946.05243-16936.85049-17441.11135  -106.80036  -134.62812  -439.20836
  Hartree  2747.01283  2679.20532  2465.35623  -135.96107  -192.85846  -318.67600
  E(xc)   -3993.70715 -4000.79177 -3995.91899    -3.72261    -2.18727    -5.07005
  Local    1913.54038  1990.12767  2687.41437   256.05177   343.60700   766.44689
  n-local -2690.93143 -2690.93143 -2690.93143     0.00000     0.00000     0.00000
  augment  1408.65302  1408.65302  1408.65302     0.00000     0.00000     0.00000
  Kinetic 10527.52813 10519.88663 10527.63087     2.71331    -6.12770    -0.51434
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.58814    -6.33254   -14.53877    12.28104     7.80545     2.97815
  in kB      -6.81101    -4.49837   -10.32774     8.72394     5.54466     2.11555
  external pressure =       -7.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     11.45 kB
  Total+kin.    12.872      14.102       7.378       8.623       4.607      -0.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.02825013 eV

  energy  without entropy=    -1430.02190513  energy(sigma->0) =    -1430.02613513
 
 d Force =-0.5668373E-01[-0.208E+00, 0.948E-01]  d Energy =-0.5702119E-01 0.337E-03
 d Force =-0.1752592E+02[-0.200E+02,-0.150E+02]  d Ewald  =-0.1752456E+02-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0928: real time    1.0135


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.028250  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.629563 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5461: real time    2.8657
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4628.39       4568.06

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3844: real time   19.0919


--------------------------------------- Iteration   3623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0968
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7664: real time    3.7668
       DOS:  cpu time    0.0019: real time    0.0079
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8949: real time    3.9585

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7138476E-01  (-0.6204388E-02)
 number of electron     895.9999656 magnetization 
 augmentation part      199.9259628 magnetization 

  free energy =  -0.142995682973E+04  energy without entropy=  -0.142994169033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.1748
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6208: real time    3.6211
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7473: real time    3.8890

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9341356E-02  (-0.1005341E-01)
 number of electron     895.9999656 magnetization 
 augmentation part      199.9274228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.1106  2.0635  2.0635  1.8084  1.8084  1.5091  1.2818  0.9025  0.9025  1.1294
  0.9900  0.9900  0.8846  0.8846  0.6472  0.6472  0.5338  0.5338  0.5805  0.5805
  0.4129  0.4129  0.2572  0.2572  0.4476  0.4476  0.4849  0.4849  0.2937  0.3213
  0.3947  0.3947  0.3610  0.4054  0.3932  0.3932

  free energy =  -0.142996617109E+04  energy without entropy=  -0.142995134246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1184
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3665: real time    3.3668
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4937: real time    3.5787

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4071919E-03  (-0.5271401E-03)
 number of electron     895.9999656 magnetization 
 augmentation part      199.9267244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.1319  2.0508  2.0508  1.8005  1.8005  1.6489  1.3918  0.9191  0.9191  1.1245
  1.0094  1.0094  0.8805  0.8805  0.6951  0.6951  0.5586  0.5586  0.5553  0.5553
  0.5513  0.2591  0.2591  0.4000  0.4000  0.4757  0.4757  0.4109  0.4109  0.2944
  0.3149  0.4490  0.3982  0.3982  0.3765  0.3921  0.3921

  free energy =  -0.142996657828E+04  energy without entropy=  -0.142995182463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3623(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0973
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2352: real time    2.2354
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2968: real time    2.3599

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2827619E-04  (-0.5944214E-04)
 number of electron     895.9999656 magnetization 
 augmentation part      199.9267244 magnetization 

  free energy =  -0.142996660655E+04  energy without entropy=  -0.142995190983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16932.86302-16939.75750-17433.74627   -90.47454  -132.25652  -430.87230
  Hartree  2757.21251  2680.46339  2471.36717  -126.22010  -190.21349  -314.33166
  E(xc)   -3993.96424 -4000.85078 -3996.11362    -3.87475    -2.38586    -5.11122
  Local    1891.15943  1991.73936  2675.13401   230.92594   338.30328   754.71351
  n-local -2690.82458 -2690.82458 -2690.82458     0.00000     0.00000     0.00000
  augment  1408.49808  1408.49808  1408.49808     0.00000     0.00000     0.00000
  Kinetic 10528.61510 10521.08401 10526.59233     2.30450    -5.82637    -1.94229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.79820    -5.27951   -14.72435    12.66104     7.62103     2.45604
  in kB      -5.53951    -3.75035   -10.45956     8.99388     5.41366     1.74467
  external pressure =       -6.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     12.08 kB
  Total+kin.    14.334      14.723       7.179       8.775       4.379      -1.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.96660655 eV

  energy  without entropy=    -1429.95190983  energy(sigma->0) =    -1429.96170765
 
 d Force =-0.6174625E-01[-0.213E+00, 0.892E-01]  d Energy =-0.6164357E-01-0.103E-03
 d Force =-0.1764854E+02[-0.201E+02,-0.152E+02]  d Ewald  =-0.1764733E+02-0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1005: real time    2.2444


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.966607  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.567919 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5653: real time    4.9858
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4626.98       4571.72

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4362: real time   22.4947


--------------------------------------- Iteration   3624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7464: real time    3.7468
       DOS:  cpu time    0.0020: real time    0.0213
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8767: real time    3.9265

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7242962E-01  (-0.7102432E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.9326462 magnetization 

  free energy =  -0.142989414866E+04  energy without entropy=  -0.142987126045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.2637
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6492: real time    3.6495
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7797: real time    4.0099

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1019515E-01  (-0.1095451E-01)
 number of electron     895.9999707 magnetization 
 augmentation part      199.9281627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.0263  2.0263  2.0195  1.8702  1.8090  1.8090  1.5139  1.1832  1.0786  1.0786
  0.9119  0.9119  0.8818  0.8818  0.7962  0.7962  0.6943  0.6393  0.6393  0.5435
  0.5435  0.4008  0.4008  0.5049  0.5049  0.4427  0.4427  0.2676  0.2676  0.4764
  0.4504  0.4504  0.4038  0.4038  0.2975  0.3091  0.3537  0.3769  0.3769

  free energy =  -0.142990434381E+04  energy without entropy=  -0.142988152964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.1838
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4517: real time    3.4523
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.7303

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4156563E-03  (-0.6011057E-03)
 number of electron     895.9999707 magnetization 
 augmentation part      199.9283539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.1997  1.9674  1.9674  1.6514  1.6514  1.4047  1.0978  1.0978  1.1959  1.1011
  1.1011  0.8613  0.8613  0.8020  0.8020  0.5643  0.5643  0.5945  0.5476  0.5476
  0.2344  0.2586  0.3426  0.3426  0.4960  0.4960  0.4311  0.4311  0.3135  0.4791
  0.3928  0.3928  0.3784  0.3950  0.4206

  free energy =  -0.142990475947E+04  energy without entropy=  -0.142988188718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3624(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0810
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4035: real time    2.4037
       DOS:  cpu time    0.0022: real time    0.0159
    --------------------------------------------
      LOOP:  cpu time    2.4752: real time    2.5261

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2751048E-04  (-0.7992711E-04)
 number of electron     895.9999707 magnetization 
 augmentation part      199.9283539 magnetization 

  free energy =  -0.142990478698E+04  energy without entropy=  -0.142988202971E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16920.65532-16943.81818-17424.35436   -74.03118  -131.54749  -421.85797
  Hartree  2766.63140  2680.83930  2478.97378  -116.25940  -188.36545  -309.55488
  E(xc)   -3994.24596 -4000.90662 -3996.33091    -4.00986    -2.58327    -5.12005
  Local    1870.46457  1995.22090  2659.18654   205.30450   335.25905   741.80658
  n-local -2690.68049 -2690.68049 -2690.68049     0.00000     0.00000     0.00000
  augment  1408.27852  1408.27852  1408.27852     0.00000     0.00000     0.00000
  Kinetic 10529.67734 10522.19230 10525.50803     2.02221    -5.39267    -3.27176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.16142    -4.50575   -15.05038    13.02627     7.37016     2.00192
  in kB      -4.37681    -3.20070   -10.69116     9.25331     5.23546     1.42208
  external pressure =       -6.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     12.57 kB
  Total+kin.    15.683      15.121       6.911       8.926       4.106      -1.573


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.90478698 eV

  energy  without entropy=    -1429.88202971  energy(sigma->0) =    -1429.89720122
 
 d Force =-0.6175245E-01[-0.212E+00, 0.884E-01]  d Energy =-0.6181958E-01 0.671E-04
 d Force =-0.1753994E+02[-0.200E+02,-0.151E+02]  d Ewald  =-0.1753888E+02-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0959: real time    1.5544


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.904787  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.506100 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5615: real time    4.7928
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36845.72 KBytes
  max/ min on nodes  :       4624.59       4579.31

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.7041: real time   22.0961


--------------------------------------- Iteration   3625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0818
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7830: real time    3.7833
       DOS:  cpu time    0.0020: real time    0.0133
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9136: real time    3.9665

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6840071E-01  (-0.8345724E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.9257595 magnetization 

  free energy =  -0.142983635875E+04  energy without entropy=  -0.142980630811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.1882
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6395: real time    3.6399
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.9229

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1120049E-01  (-0.1199124E-01)
 number of electron     895.9999752 magnetization 
 augmentation part      199.9266240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.2070  2.0056  2.0056  1.6423  1.6423  1.4941  1.2669  1.2669  1.0931  1.0931
  0.9852  0.9852  0.8603  0.8603  0.8097  0.8097  0.6205  0.6205  0.2045  0.5450
  0.5450  0.4283  0.4283  0.2655  0.4072  0.4072  0.4956  0.4956  0.5195  0.3078
  0.5022  0.4242  0.4242  0.3776  0.3776  0.3585  0.4005

  free energy =  -0.142984755924E+04  energy without entropy=  -0.142981822390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.1060
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5135: real time    3.5138
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6410: real time    3.7140

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4863357E-03  (-0.7392005E-03)
 number of electron     895.9999752 magnetization 
 augmentation part      199.9272771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.2063  1.9776  1.9776  1.7077  1.7077  1.4650  1.4650  1.2588  1.2588  1.2868
  0.9002  0.9002  0.9415  0.8479  0.7661  0.7661  0.6257  0.6257  0.2004  0.4473
  0.4473  0.3416  0.3416  0.5397  0.5397  0.2688  0.5387  0.4987  0.4987  0.4984
  0.3815  0.3815  0.3368  0.3773  0.3773  0.4078  0.4078  0.4262

  free energy =  -0.142984804558E+04  energy without entropy=  -0.142981833311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3625(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.1609
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    2.3561: real time    2.3563
       DOS:  cpu time    0.0018: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time    2.4186: real time    2.5583

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4573832E-04  (-0.8382003E-04)
 number of electron     895.9999752 magnetization 
 augmentation part      199.9272771 magnetization 

  free energy =  -0.142984809131E+04  energy without entropy=  -0.142981849551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5556: real time    0.5566
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0420: real time    0.0422
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16909.65987-16949.02390-17412.96736   -57.60001  -132.64158  -412.22954
  Hartree  2775.61737  2681.24367  2486.58100  -106.10698  -187.42457  -304.06651
  E(xc)   -3994.52350 -4000.93527 -3996.55654    -4.13106    -2.77210    -5.09716
  Local    1851.44215  1999.82849  2641.41384   179.26290   334.69414   727.40850
  n-local -2690.57690 -2690.57690 -2690.57690     0.00000     0.00000     0.00000
  augment  1408.05421  1408.05421  1408.05421     0.00000     0.00000     0.00000
  Kinetic 10530.68885 10523.22388 10524.48261     1.89736    -4.85258    -4.41946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.58916    -3.81729   -15.20061    13.32221     7.00330     1.59583
  in kB      -3.25995    -2.71165   -10.79788     9.46354     4.97485     1.13361
  external pressure =       -5.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     13.07 kB
  Total+kin.    16.981      15.434       6.802       9.041       3.753      -1.882


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.84809131 eV

  energy  without entropy=    -1429.81849551  energy(sigma->0) =    -1429.83822605
 
 d Force =-0.5644151E-01[-0.206E+00, 0.932E-01]  d Energy =-0.5669566E-01 0.254E-03
 d Force =-0.1717786E+02[-0.196E+02,-0.148E+02]  d Ewald  =-0.1717693E+02-0.934E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0938: real time    1.2930


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.848091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.449404 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5421: real time    3.1805
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4625.02       4583.53

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.7081: real time   20.1942


--------------------------------------- Iteration   3626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0670
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.7276: real time    3.7280
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8590: real time    3.8862

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5639216E-01  (-0.7234121E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.9266610 magnetization 

  free energy =  -0.142979165342E+04  energy without entropy=  -0.142975728540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.1243
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6486: real time    3.6489
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8685

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1019189E-01  (-0.1101596E-01)
 number of electron     895.9999790 magnetization 
 augmentation part      199.9282752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8236
  2.1674  1.9475  1.9475  1.8885  1.5305  1.5305  1.4934  1.4934  1.0036  1.0036
  0.9467  0.9467  0.7906  0.5899  0.5899  0.6620  0.6620  0.6956  0.6956  0.4268
  0.4268  0.2384  0.3970  0.3970  0.2731  0.5034  0.4750  0.4750  0.3193  0.4288
  0.3816  0.3816  0.3669  0.3669  0.3823

  free energy =  -0.142980184530E+04  energy without entropy=  -0.142976770417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.1086
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4960: real time    3.4964
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6235: real time    3.6994

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4245176E-03  (-0.7201696E-03)
 number of electron     895.9999790 magnetization 
 augmentation part      199.9276427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8156
  2.2230  2.0454  2.0454  1.6498  1.6498  1.5810  1.5810  1.1927  1.0107  1.0107
  0.9844  0.9844  0.6919  0.6919  0.7163  0.7163  0.6845  0.5736  0.5736  0.4824
  0.4824  0.4127  0.4127  0.2380  0.2737  0.2781  0.5164  0.5164  0.3649  0.3649
  0.3889  0.3889  0.4338  0.4338  0.3832  0.3832

  free energy =  -0.142980226982E+04  energy without entropy=  -0.142976801610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3626(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0887
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2889: real time    2.2891
       DOS:  cpu time    0.0018: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    2.3495: real time    2.4246

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4039566E-04  (-0.8593146E-04)
 number of electron     895.9999790 magnetization 
 augmentation part      199.9276427 magnetization 

  free energy =  -0.142980231022E+04  energy without entropy=  -0.142976805018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5680: real time    0.5683
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16900.11202-16955.34476-17399.65298   -41.33271  -135.65615  -402.04515
  Hartree  2782.97617  2681.25010  2495.56502   -95.73367  -187.26552  -298.06449
  E(xc)   -3994.78708 -4000.93007 -3996.78474    -4.22751    -2.95325    -5.04879
  Local    1835.48503  2005.86916  2620.29821   152.98748   336.63369   711.76828
  n-local -2690.48534 -2690.48534 -2690.48534     0.00000     0.00000     0.00000
  augment  1407.81526  1407.81526  1407.81526     0.00000     0.00000     0.00000
  Kinetic 10531.61089 10524.19904 10523.57826     1.91111    -4.20279    -5.35260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.12856    -3.25809   -15.29779    13.60470     6.55598     1.25725
  in kB      -2.22240    -2.31441   -10.86691     9.66421     4.65709     0.89310
  external pressure =       -5.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     13.53 kB
  Total+kin.    18.191      15.634       6.765       9.164       3.345      -2.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.80231022 eV

  energy  without entropy=    -1429.76805018  energy(sigma->0) =    -1429.79089020
 
 d Force =-0.4553159E-01[-0.194E+00, 0.103E+00]  d Energy =-0.4578110E-01 0.250E-03
 d Force =-0.1654191E+02[-0.189E+02,-0.142E+02]  d Ewald  =-0.1654113E+02-0.787E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0925: real time    1.3029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.802310  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.403623 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5519: real time    3.9234
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4624.31       4584.38

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6032: real time   20.6341


--------------------------------------- Iteration   3627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0720
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7653: real time    3.7657
       DOS:  cpu time    0.0019: real time    0.0168
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9425

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3920280E-01  (-0.6587734E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.9271520 magnetization 

  free energy =  -0.142976306703E+04  energy without entropy=  -0.142972684835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.1351
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6474: real time    3.6478
       DOS:  cpu time    0.0019: real time    0.0210
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7749: real time    3.8958

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1011183E-01  (-0.1086573E-01)
 number of electron     895.9999873 magnetization 
 augmentation part      199.9287278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.1583  2.1344  2.1344  1.6731  1.6731  1.5832  1.5832  1.1110  1.1110  1.0875
  1.0875  1.0796  0.8284  0.8284  0.5877  0.5877  0.7001  0.7001  0.6062  0.6062
  0.4300  0.4300  0.5492  0.5492  0.2392  0.2392  0.4997  0.4997  0.3861  0.3861
  0.2709  0.4345  0.4345  0.3408  0.3408  0.3789  0.3789  0.3879

  free energy =  -0.142977317885E+04  energy without entropy=  -0.142973712638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0746
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4445: real time    3.4448
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5717: real time    3.6139

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4821986E-03  (-0.6471129E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.9277289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.2408  2.2408  2.1726  1.6956  1.5821  1.5821  1.6213  1.1807  1.1807  1.0653
  1.0653  1.0556  0.8324  0.8324  0.7869  0.7869  0.6148  0.6148  0.7190  0.4618
  0.4618  0.5667  0.5667  0.5334  0.4909  0.4909  0.4041  0.4041  0.2326  0.2401
  0.2717  0.3787  0.3787  0.3590  0.3590  0.4180  0.3859  0.3691  0.3691

  free energy =  -0.142977366105E+04  energy without entropy=  -0.142973769017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3627(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.1269
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3294: real time    2.3297
       DOS:  cpu time    0.0018: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    2.3887: real time    2.5023

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4763468E-04  (-0.8000960E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.9277289 magnetization 

  free energy =  -0.142977370869E+04  energy without entropy=  -0.142973766000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0639: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16892.24518-16962.72903-17384.51852   -25.39967  -140.67717  -391.35710
  Hartree  2789.53171  2680.81417  2505.27826   -85.39293  -188.32713  -291.46001
  E(xc)   -3995.02325 -4000.88893 -3997.00388    -4.29337    -3.12521    -4.97156
  Local    1822.01018  2013.38578  2596.65722   126.90988   341.64371   694.80108
  n-local -2690.40807 -2690.40807 -2690.40807     0.00000     0.00000     0.00000
  augment  1407.59899  1407.59899  1407.59899     0.00000     0.00000     0.00000
  Kinetic 10532.35373 10525.10463 10522.76809     2.04401    -3.46836    -6.03764
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.81337    -2.75393   -15.25938    13.86791     6.04584     0.97478
  in kB      -1.28814    -1.95628   -10.83962     9.85119     4.29471     0.69244
  external pressure =       -4.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     13.97 kB
  Total+kin.    19.283      15.777       6.859       9.294       2.895      -2.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.77370869 eV

  energy  without entropy=    -1429.73766000  energy(sigma->0) =    -1429.76169246
 
 d Force =-0.2833803E-01[-0.176E+00, 0.119E+00]  d Energy =-0.2860153E-01 0.263E-03
 d Force =-0.1561734E+02[-0.179E+02,-0.133E+02]  d Ewald  =-0.1561668E+02-0.661E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0880: real time    1.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.773709  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.375021 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5400: real time    3.3184
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4621.78       4582.41

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5771: real time   20.0640


--------------------------------------- Iteration   3628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0787
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.8063: real time    3.8067
       DOS:  cpu time    0.0021: real time    0.0106
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9349: real time    3.9826

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1558540E-01  (-0.7669763E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.9276673 magnetization 

  free energy =  -0.142975807565E+04  energy without entropy=  -0.142972297405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.1439
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5855: real time    3.5858
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7147: real time    3.8243

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9926096E-02  (-0.1067050E-01)
 number of electron     896.0000059 magnetization 
 augmentation part      199.9279901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.2638  2.2638  2.0785  1.6934  1.6934  1.4188  1.4188  1.1002  1.1002  0.9497
  0.9497  0.8840  0.8840  0.6815  0.6815  0.6803  0.6803  0.6592  0.6592  0.4418
  0.4418  0.5059  0.5059  0.4168  0.4168  0.2514  0.2783  0.2852  0.3284  0.3284
  0.4350  0.4350  0.3584  0.3584  0.3927  0.3927

  free energy =  -0.142976800175E+04  energy without entropy=  -0.142973301451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0965
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4810: real time    3.4814
       DOS:  cpu time    0.0020: real time    0.0154
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6073: real time    3.6837

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5192169E-03  (-0.6479895E-03)
 number of electron     896.0000059 magnetization 
 augmentation part      199.9281355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8157
  2.2651  2.2651  2.0847  1.6765  1.6765  1.4674  1.4674  1.1531  1.1531  1.0757
  1.0757  0.8846  0.8846  0.6621  0.6621  0.6663  0.6663  0.6552  0.5405  0.5405
  0.6028  0.4369  0.4369  0.4250  0.4250  0.2527  0.3229  0.3229  0.2763  0.2856
  0.4810  0.4810  0.3649  0.3669  0.3669  0.4047  0.4047

  free energy =  -0.142976852096E+04  energy without entropy=  -0.142973346539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3628(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.1945
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2160: real time    2.2162
       DOS:  cpu time    0.0019: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    2.2779: real time    2.4575

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4620952E-04  (-0.7577855E-04)
 number of electron     896.0000059 magnetization 
 augmentation part      199.9281355 magnetization 

  free energy =  -0.142976856717E+04  energy without entropy=  -0.142973353690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5591: real time    0.5592
    STRESS:  cpu time    0.1953: real time    0.1953
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0398: real time    0.0400
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16886.28005-16971.10026-17367.71805    -9.99020  -147.75493  -380.21115
  Hartree  2794.90256  2679.59275  2515.41857   -75.14745  -190.72769  -284.23359
  E(xc)   -3995.21441 -4000.80109 -3997.20685    -4.32611    -3.28385    -4.86782
  Local    1811.51074  2022.58436  2570.88353   101.27838   349.93621   676.49545
  n-local -2690.39720 -2690.39720 -2690.39720     0.00000     0.00000     0.00000
  augment  1407.41819  1407.41819  1407.41819     0.00000     0.00000     0.00000
  Kinetic 10532.92573 10525.97533 10522.11385     2.26184    -2.66845    -6.47145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76591    -2.35941   -15.11944    14.07645     5.50130     0.71145
  in kB      -0.54407    -1.67602   -10.74022     9.99932     3.90789     0.50538
  external pressure =       -4.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     14.35 kB
  Total+kin.    20.170      15.830       7.059       9.408       2.423      -2.280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.76856717 eV

  energy  without entropy=    -1429.73353690  energy(sigma->0) =    -1429.75689041
 
 d Force =-0.4887821E-02[-0.152E+00, 0.142E+00]  d Energy =-0.5141515E-02 0.254E-03
 d Force =-0.1439552E+02[-0.167E+02,-0.121E+02]  d Ewald  =-0.1439494E+02-0.586E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0916: real time    1.0097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.768567  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.369880 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5537: real time    4.0003
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4622.20       4589.58

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5065: real time   20.7730


--------------------------------------- Iteration   3629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0820
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7590: real time    3.7594
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8901: real time    3.9325

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1227731E-01  (-0.1021134E-01)
 number of electron     896.0000261 magnetization 
 augmentation part      199.9285575 magnetization 

  free energy =  -0.142978079827E+04  energy without entropy=  -0.142974901590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1971
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.5779: real time    3.5783
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0621
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7092: real time    3.8725

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1133854E-01  (-0.1208092E-01)
 number of electron     896.0000261 magnetization 
 augmentation part      199.9270992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.2738  2.2738  2.1428  1.6635  1.6635  1.4949  1.4949  1.2179  1.2179  1.1054
  1.1054  0.8799  0.8799  0.7137  0.7137  0.7575  0.7575  0.6821  0.6821  0.6148
  0.6148  0.4347  0.4347  0.2398  0.4995  0.4995  0.4288  0.4288  0.3111  0.3111
  0.2846  0.3055  0.4233  0.4233  0.4212  0.3750  0.3750  0.3595  0.3595

  free energy =  -0.142979213680E+04  energy without entropy=  -0.142976029491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.1734
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5142: real time    3.5145
       DOS:  cpu time    0.0019: real time    0.0117
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6408: real time    3.7908

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5951403E-03  (-0.7465439E-03)
 number of electron     896.0000261 magnetization 
 augmentation part      199.9278043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.2492  2.2492  1.9208  1.5615  1.5615  1.5931  1.1392  1.1392  1.0381  1.0381
  0.8024  0.8024  0.8882  0.6753  0.6753  0.6952  0.6952  0.7031  0.4271  0.4271
  0.5801  0.5801  0.2535  0.2535  0.4178  0.4178  0.3051  0.3051  0.4524  0.4524
  0.3529  0.3529  0.3770  0.3770  0.4173

  free energy =  -0.142979273195E+04  energy without entropy=  -0.142976101110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3629(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3587: real time    2.3590
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4318: real time    2.4502

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6196786E-04  (-0.9581766E-04)
 number of electron     896.0000261 magnetization 
 augmentation part      199.9278043 magnetization 

  free energy =  -0.142979279391E+04  energy without entropy=  -0.142976111530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16882.41498-16980.35319-17349.45559     4.69171  -156.90018  -368.64477
  Hartree  2798.52644  2678.00602  2525.84431   -65.14395  -194.23834  -276.36449
  E(xc)   -3995.36225 -4000.67935 -3997.40063    -4.31847    -3.42297    -4.73560
  Local    1804.71483  2032.87869  2543.23339    76.45700   361.33517   656.86046
  n-local -2690.34500 -2690.34500 -2690.34500     0.00000     0.00000     0.00000
  augment  1407.24948  1407.24948  1407.24948     0.00000     0.00000     0.00000
  Kinetic 10533.23573 10526.72638 10521.54293     2.50419    -1.83790    -6.66354
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02723    -2.14846   -14.96260    14.19048     4.93578     0.45207
  in kB      -0.01934    -1.52618   -10.62881    10.08032     3.50617     0.32113
  external pressure =       -4.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     14.62 kB
  Total+kin.    20.818      15.743       7.303       9.480       1.940      -2.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.79279391 eV

  energy  without entropy=    -1429.76111530  energy(sigma->0) =    -1429.78223438
 
 d Force = 0.2424082E-01[-0.122E+00, 0.171E+00]  d Energy = 0.2422674E-01 0.141E-04
 d Force =-0.1287506E+02[-0.151E+02,-0.107E+02]  d Ewald  =-0.1287458E+02-0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0916: real time    1.5113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.792794  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.394106 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5409: real time    3.3516
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4625.30       4589.44

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.006
     LOOP+:  cpu time   15.6278: real time   20.4762


--------------------------------------- Iteration   3630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0789
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7796: real time    3.7801
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    3.9510

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4792042E-01  (-0.9729883E-02)
 number of electron     896.0000385 magnetization 
 augmentation part      199.9240104 magnetization 

  free energy =  -0.142984065237E+04  energy without entropy=  -0.142981364809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1357
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5601: real time    3.5605
       DOS:  cpu time    0.0020: real time    0.0379
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6888: real time    3.8269

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1081450E-01  (-0.1156883E-01)
 number of electron     896.0000385 magnetization 
 augmentation part      199.9244380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.2400  2.2400  1.9221  1.5641  1.5641  1.5432  1.2649  1.2649  1.1488  1.1488
  0.8921  0.8921  0.9267  0.7397  0.7397  0.6557  0.6557  0.7065  0.4239  0.4239
  0.6050  0.5580  0.5580  0.2125  0.4990  0.4193  0.4193  0.2558  0.2886  0.3442
  0.3442  0.3174  0.4159  0.4159  0.3529  0.4121  0.3873

  free energy =  -0.142985146687E+04  energy without entropy=  -0.142982449330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.1139
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.4634: real time    3.4638
       DOS:  cpu time    0.0020: real time    0.0253
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5913: real time    3.6949

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5330144E-03  (-0.6969070E-03)
 number of electron     896.0000385 magnetization 
 augmentation part      199.9250981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.2518  2.2518  1.9281  1.5843  1.5843  1.4381  1.4381  1.3257  1.1032  1.1032
  0.8139  0.8139  0.9765  0.9135  0.9135  0.6152  0.6152  0.7116  0.6241  0.6241
  0.6055  0.4155  0.4155  0.2191  0.4277  0.4277  0.4627  0.4627  0.4188  0.4188
  0.2781  0.2781  0.3093  0.3413  0.3413  0.3974  0.3617  0.3617

  free energy =  -0.142985199988E+04  energy without entropy=  -0.142982493555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3630(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.1387
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2837: real time    2.2840
       DOS:  cpu time    0.0019: real time    0.0172
    --------------------------------------------
      LOOP:  cpu time    2.3452: real time    2.4655

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5420367E-04  (-0.8174133E-04)
 number of electron     896.0000385 magnetization 
 augmentation part      199.9250981 magnetization 

  free energy =  -0.142985205408E+04  energy without entropy=  -0.142982492629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5634: real time    0.5635
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16880.81839-16990.35630-17329.98778    18.43230  -168.08095  -356.68731
  Hartree  2800.57023  2675.91038  2536.44007   -55.29250  -198.99215  -267.99624
  E(xc)   -3995.46504 -4000.52595 -3997.57407    -4.26824    -3.53822    -4.57225
  Local    1801.64918  2044.32071  2514.10891    52.59682   376.03637   636.09218
  n-local -2690.26838 -2690.26838 -2690.26838     0.00000     0.00000     0.00000
  augment  1407.09736  1407.09736  1407.09736     0.00000     0.00000     0.00000
  Kinetic 10533.27663 10527.31559 10520.98576     2.74131    -0.98803    -6.62110
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.41011    -2.13806   -14.82961    14.20969     4.43702     0.21527
  in kB       0.29133    -1.51879   -10.53434    10.09397     3.15187     0.15292
  external pressure =       -3.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     14.77 kB
  Total+kin.    21.230      15.511       7.558       9.510       1.508      -2.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.85205408 eV

  energy  without entropy=    -1429.82492629  energy(sigma->0) =    -1429.84301149
 
 d Force = 0.5907602E-01[-0.862E-01, 0.204E+00]  d Energy = 0.5926017E-01-0.184E-03
 d Force =-0.1106188E+02[-0.132E+02,-0.890E+01]  d Ewald  =-0.1106144E+02-0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    1.0009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.852054  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.453367 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5360: real time    2.9757
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4627.55       4591.41

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4847: real time   19.5442


--------------------------------------- Iteration   3631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0615
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7739: real time    3.7743
       DOS:  cpu time    0.0020: real time    0.0292
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9002: real time    3.9520

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.8864139E-01  (-0.9082605E-02)
 number of electron     896.0000384 magnetization 
 augmentation part      199.9200463 magnetization 

  free energy =  -0.142994064127E+04  energy without entropy=  -0.142991899270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.2012
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.5731: real time    3.5735
       DOS:  cpu time    0.0020: real time    0.0166
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7010: real time    3.8833

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1029811E-01  (-0.1103571E-01)
 number of electron     896.0000384 magnetization 
 augmentation part      199.9214510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.1054  2.0059  2.0059  1.5958  1.5331  1.5331  1.2979  1.2979  1.0087  1.0087
  0.9114  0.8871  0.8871  0.6558  0.6558  0.6144  0.6144  0.4310  0.4310  0.5801
  0.5480  0.5480  0.2528  0.2528  0.3879  0.3879  0.2780  0.4829  0.4167  0.4167
  0.4164  0.4083  0.3609  0.3609  0.3567

  free energy =  -0.142995093938E+04  energy without entropy=  -0.142992937756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.1369
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4660: real time    3.4664
       DOS:  cpu time    0.0019: real time    0.0071
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5936: real time    3.7015

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.6000791E-03  (-0.7126112E-03)
 number of electron     896.0000384 magnetization 
 augmentation part      199.9211713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.1738  1.9800  1.9800  1.6353  1.5325  1.5325  1.3107  1.3107  1.1299  1.1299
  0.9124  0.8890  0.8890  0.6554  0.6554  0.5904  0.5904  0.4218  0.4218  0.5809
  0.4982  0.4982  0.5511  0.5511  0.2559  0.2559  0.2784  0.3893  0.3893  0.4040
  0.4040  0.3540  0.3540  0.4119  0.4119  0.3749

  free energy =  -0.142995153946E+04  energy without entropy=  -0.142992998664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3631(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.1128
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.3672: real time    2.3674
       DOS:  cpu time    0.0020: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time    2.4277: real time    2.5207

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3389792E-04  (-0.9833822E-04)
 number of electron     896.0000384 magnetization 
 augmentation part      199.9211713 magnetization 

  free energy =  -0.142995157335E+04  energy without entropy=  -0.142993005604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5628: real time    0.5632
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0065: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16881.61942-17000.94800-17309.62287    31.01405  -181.22117  -344.36247
  Hartree  2801.22464  2673.44758  2547.58423   -46.12842  -205.10582  -259.11681
  E(xc)   -3995.51135 -4000.33786 -3997.71544    -4.17075    -3.63160    -4.37639
  Local    1802.28075  2056.68405  2483.48436    30.50048   394.09390   614.20705
  n-local -2690.17390 -2690.17390 -2690.17390     0.00000     0.00000     0.00000
  augment  1406.95703  1406.95703  1406.95703     0.00000     0.00000     0.00000
  Kinetic 10533.06202 10527.75712 10520.46533     2.91645    -0.11561    -6.41767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.58828    -2.24546   -14.65274    14.13181     4.01971    -0.06629
  in kB       0.41789    -1.59508   -10.40870    10.03865     2.85543    -0.04709
  external pressure =       -3.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     14.83 kB
  Total+kin.    21.435      15.199       7.869       9.495       1.138      -2.165


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.95157335 eV

  energy  without entropy=    -1429.93005604  energy(sigma->0) =    -1429.94440092
 
 d Force = 0.9954649E-01[-0.449E-01, 0.244E+00]  d Energy = 0.9951927E-01 0.272E-04
 d Force =-0.8972555E+01[-0.111E+02,-0.685E+01]  d Ewald  =-0.8972153E+01-0.402E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0912: real time    1.4146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.951573  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.552886 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5362: real time    3.2159
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4629.52       4591.12

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5744: real time   20.2081


--------------------------------------- Iteration   3632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0640
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8081: real time    3.8086
       DOS:  cpu time    0.0020: real time    0.0152
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9355: real time    3.9754

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1347986E+00  (-0.8356765E-02)
 number of electron     896.0000319 magnetization 
 augmentation part      199.9162724 magnetization 

  free energy =  -0.143008633804E+04  energy without entropy=  -0.143007074114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0968
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5567: real time    3.5572
       DOS:  cpu time    0.0020: real time    0.0109
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6931: real time    3.7569

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9399185E-02  (-0.1019479E-01)
 number of electron     896.0000319 magnetization 
 augmentation part      199.9162171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1532  2.0055  2.0055  1.6194  1.5133  1.5133  1.3155  1.3155  1.2534  1.2534
  0.8985  0.8985  0.8873  0.6763  0.6763  0.5585  0.5585  0.6738  0.6738  0.4356
  0.4356  0.5721  0.5721  0.5358  0.5358  0.2584  0.3801  0.3801  0.2826  0.2826
  0.4089  0.4089  0.3201  0.3201  0.3738  0.3738  0.4111  0.4111

  free energy =  -0.143009573722E+04  energy without entropy=  -0.143008025739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0955
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4921: real time    3.4924
       DOS:  cpu time    0.0020: real time    0.0203
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6200: real time    3.7005

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5361106E-03  (-0.7051277E-03)
 number of electron     896.0000319 magnetization 
 augmentation part      199.9168133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1196  1.9895  1.9895  1.5469  1.5469  1.6201  1.2524  1.2524  1.3110  1.3110
  0.8963  0.8963  0.8862  0.7915  0.7915  0.6568  0.6568  0.5665  0.5665  0.4264
  0.4264  0.5723  0.5723  0.2237  0.5098  0.5098  0.3788  0.3788  0.4119  0.4119
  0.2964  0.2964  0.3081  0.3581  0.3581  0.4214  0.4214  0.3524  0.4055

  free energy =  -0.143009627333E+04  energy without entropy=  -0.143008074052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3632(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0954
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2728: real time    2.2730
       DOS:  cpu time    0.0020: real time    0.8129
    --------------------------------------------
      LOOP:  cpu time    2.3435: real time    3.2065

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4216855E-04  (-0.8992105E-04)
 number of electron     896.0000319 magnetization 
 augmentation part      199.9168133 magnetization 

  free energy =  -0.143009631550E+04  energy without entropy=  -0.143008076813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16884.89825-17011.94104-17288.71257    42.22290  -196.20248  -331.68796
  Hartree  2799.94141  2670.76100  2558.76029   -37.40363  -212.47352  -249.66493
  E(xc)   -3995.49855 -4000.11437 -3997.81070    -4.03060    -3.69694    -4.15164
  Local    1807.12115  2069.52503  2452.13159    10.12827   415.33805   591.16180
  n-local -2689.99894 -2689.99894 -2689.99894     0.00000     0.00000     0.00000
  augment  1406.85073  1406.85073  1406.85073     0.00000     0.00000     0.00000
  Kinetic 10532.59348 10528.00369 10519.85523     3.04232     0.74210    -6.07417
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.47955    -2.54538   -14.55586    13.95926     3.70721    -0.41690
  in kB       0.34065    -1.80813   -10.33988     9.91607     2.63345    -0.29615
  external pressure =       -3.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.77 kB
  Total+kin.    21.411      14.760       8.142       9.437       0.848      -2.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.09631550 eV

  energy  without entropy=    -1430.08076813  energy(sigma->0) =    -1430.09113305
 
 d Force = 0.1448741E+00[ 0.135E-02, 0.288E+00]  d Energy = 0.1447421E+00 0.132E-03
 d Force =-0.6638699E+01[-0.872E+01,-0.456E+01]  d Ewald  =-0.6638314E+01-0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0942: real time    1.7313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.096316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.697628 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5374: real time    2.1327
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4627.55       4596.89

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.003
     LOOP+:  cpu time   15.5440: real time   20.3238


--------------------------------------- Iteration   3633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0641
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8016: real time    3.8020
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9310: real time    3.9579

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1834750E+00  (-0.9693683E-02)
 number of electron     896.0000223 magnetization 
 augmentation part      199.9097232 magnetization 

  free energy =  -0.143027974837E+04  energy without entropy=  -0.143027047093E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.2232
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5436: real time    3.5440
       DOS:  cpu time    0.0020: real time    0.0183
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6701: real time    3.8757

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9945116E-02  (-0.1067342E-01)
 number of electron     896.0000223 magnetization 
 augmentation part      199.9102693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1398  2.0446  1.8548  1.4968  1.4968  1.5083  1.2605  1.2605  1.2869  1.2869
  0.9506  0.9506  0.6386  0.6386  0.7061  0.6921  0.6921  0.6138  0.6138  0.1969
  0.4482  0.4482  0.4575  0.4575  0.5002  0.3781  0.3781  0.3599  0.3599  0.3115
  0.3115  0.4716  0.3360  0.4199  0.3876  0.3876

  free energy =  -0.143028969348E+04  energy without entropy=  -0.143028009004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1341
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.4831: real time    3.4835
       DOS:  cpu time    0.0023: real time    0.0030
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6130: real time    3.7143

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5229613E-03  (-0.7000445E-03)
 number of electron     896.0000223 magnetization 
 augmentation part      199.9106282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.1927  2.0398  1.7560  1.7560  1.5085  1.5085  1.2846  1.2846  1.2392  1.2392
  0.9563  0.9563  0.8188  0.8188  0.6392  0.6392  0.6546  0.6546  0.6138  0.6138
  0.2022  0.4432  0.4432  0.5385  0.4142  0.4142  0.3478  0.3478  0.3883  0.3883
  0.3120  0.3120  0.3348  0.3803  0.4413  0.4195  0.4195

  free energy =  -0.143029021644E+04  energy without entropy=  -0.143028090317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3633(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.1268
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4211: real time    2.4214
       DOS:  cpu time    0.0020: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    2.4833: real time    2.5949

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.6609535E-04  (-0.9494387E-04)
 number of electron     896.0000223 magnetization 
 augmentation part      199.9106282 magnetization 

  free energy =  -0.143029028254E+04  energy without entropy=  -0.143028085052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16890.68278-17023.12452-17267.64694    51.85755  -212.86618  -318.68017
  Hartree  2796.45265  2667.66762  2569.24032   -29.69333  -221.19567  -239.71393
  E(xc)   -3995.41679 -3999.84612 -3997.84394    -3.84991    -3.73419    -3.89758
  Local    1816.41055  2082.74128  2421.03985    -7.69227   439.71610   567.09596
  n-local -2689.78221 -2689.78221 -2689.78221     0.00000     0.00000     0.00000
  augment  1406.78969  1406.78969  1406.78969     0.00000     0.00000     0.00000
  Kinetic 10531.93688 10528.04245 10519.18038     3.11767     1.58580    -5.64008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.07651    -3.14330   -14.65432    13.73972     3.50586    -0.83580
  in kB       0.05435    -2.23287   -10.40982     9.76012     2.49042    -0.59372
  external pressure =       -4.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     14.52 kB
  Total+kin.    21.153      14.125       8.288       9.365       0.647      -2.062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.29028254 eV

  energy  without entropy=    -1430.28085052  energy(sigma->0) =    -1430.28713853
 
 d Force = 0.1941010E+00[ 0.512E-01, 0.337E+00]  d Energy = 0.1939670E+00 0.134E-03
 d Force =-0.4098056E+01[-0.615E+01,-0.205E+01]  d Ewald  =-0.4097671E+01-0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0889: real time    1.2295


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.290283  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.891595 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5337: real time    3.5468
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4631.06       4597.73

    ORTHCH:  cpu time    0.2566: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.6420: real time   20.4678


--------------------------------------- Iteration   3634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0898
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8263: real time    3.8267
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9550: real time    4.0059

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2380593E+00  (-0.6586169E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.9027708 magnetization 

  free energy =  -0.143052827577E+04  energy without entropy=  -0.143052403822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.1391
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5832: real time    3.5835
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7107: real time    3.8172

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7851731E-02  (-0.8665083E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.9004067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.1293  2.1034  2.0353  1.7857  1.5703  1.5703  1.3786  1.3786  1.1770  1.1770
  0.9869  0.9869  0.9437  0.9437  0.6274  0.6274  0.7399  0.6409  0.6409  0.6633
  0.5887  0.5887  0.4421  0.4421  0.2295  0.4500  0.4500  0.3355  0.3355  0.2911
  0.3839  0.3839  0.3324  0.3595  0.3879  0.3879  0.4524  0.4524  0.4178

  free energy =  -0.143053612750E+04  energy without entropy=  -0.143053196607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.1511
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5908: real time    3.5911
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7182: real time    3.8365

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4052021E-03  (-0.5810137E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.9025424 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.1827  1.9995  1.9995  1.7925  1.4876  1.4876  1.4863  1.3225  1.0314  1.0314
  0.8684  0.8684  0.8620  0.6515  0.6515  0.7126  0.5876  0.5876  0.4255  0.4255
  0.4653  0.4653  0.4773  0.4773  0.3092  0.3092  0.3451  0.3451  0.4395  0.3700
  0.3700  0.4166  0.3216  0.3216  0.3336

  free energy =  -0.143053653270E+04  energy without entropy=  -0.143053237002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3634(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.1003
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.5804: real time    2.5807
       DOS:  cpu time    0.0019: real time    0.0244
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.7182: real time    2.7974

 eigenvalue-minimisations  :  1120
 total energy-change (2. order) : 0.1781998E-05  (-0.1017792E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.9019939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.1780  2.0770  2.0770  1.9350  1.5622  1.5622  1.3447  1.3447  1.0136  1.0136
  0.9903  0.9903  0.7359  0.7359  0.8243  0.5602  0.5602  0.6733  0.5484  0.5484
  0.4328  0.4328  0.4644  0.4644  0.3099  0.3099  0.2839  0.3125  0.3613  0.3613
  0.4551  0.4395  0.3685  0.3685  0.3775  0.3775

  free energy =  -0.143053653092E+04  energy without entropy=  -0.143053234562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3634(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.1236
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    1.9799: real time    1.9801
       DOS:  cpu time    0.0018: real time    0.0334
    --------------------------------------------
      LOOP:  cpu time    2.0407: real time    2.1621

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.3047579E-05  (-0.2224922E-04)
 number of electron     896.0000160 magnetization 
 augmentation part      199.9019939 magnetization 

  free energy =  -0.143053652787E+04  energy without entropy=  -0.143053222641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5666: real time    0.5670
    STRESS:  cpu time    0.1954: real time    0.1954
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16898.95029-17034.27069-17246.84021    59.73802  -231.01767  -305.35788
  Hartree  2791.19203  2664.16766  2579.68753   -22.89202  -231.13699  -229.58778
  E(xc)   -3995.27616 -3999.53538 -3997.80783    -3.63944    -3.74118    -3.61591
  Local    1829.68495  2096.23256  2389.98995   -22.94068   466.94432   542.41600
  n-local -2689.46510 -2689.46510 -2689.46510     0.00000     0.00000     0.00000
  augment  1406.77671  1406.77671  1406.77671     0.00000     0.00000     0.00000
  Kinetic 10531.07601 10527.78731 10518.32819     3.18017     2.42096    -5.15650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.59333    -3.93841   -14.96225    13.44604     3.46943    -1.30206
  in kB      -0.42148    -2.79768   -10.62856     9.55150     2.46454    -0.92493
  external pressure =       -4.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     14.11 kB
  Total+kin.    20.681      13.373       8.289       9.258       0.574      -2.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.53652787 eV

  energy  without entropy=    -1430.53222641  energy(sigma->0) =    -1430.53509405
 
 d Force = 0.2460931E+00[ 0.104E+00, 0.389E+00]  d Energy = 0.2462453E+00-0.152E-03
 d Force =-0.1393270E+01[-0.342E+01, 0.637E+00]  d Ewald  =-0.1392903E+01-0.368E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0879: real time    1.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.536528  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.137840 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5452: real time    3.7959
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4633.03       4599.42

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   18.1085: real time   23.0984


--------------------------------------- Iteration   3635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0669
    SETDIJ:  cpu time    0.0257: real time    0.0261
     EDDAV:  cpu time    3.7677: real time    3.7681
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8973: real time    3.9255

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2925133E+00  (-0.5758991E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8937319 magnetization 

  free energy =  -0.143082904423E+04  energy without entropy=  -0.143082757373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1590
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6005: real time    3.6008
       DOS:  cpu time    0.0019: real time    0.0155
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7292: real time    3.8683

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7455182E-02  (-0.8176472E-02)
 number of electron     896.0000163 magnetization 
 augmentation part      199.8919212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.2037  2.1165  2.0072  1.9061  1.6875  1.6875  1.3213  1.2618  1.0603  1.0603
  1.0539  1.0539  0.7939  0.7939  0.8313  0.6384  0.6384  0.6148  0.5201  0.5201
  0.4534  0.4534  0.3043  0.3043  0.4490  0.4490  0.4994  0.3866  0.3866  0.4589
  0.4589  0.3315  0.3315  0.3409  0.3409  0.3964  0.3773  0.3773

  free energy =  -0.143083649942E+04  energy without entropy=  -0.143083499368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.0928
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4918: real time    3.4921
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6186: real time    3.6793

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3957870E-03  (-0.5381357E-03)
 number of electron     896.0000163 magnetization 
 augmentation part      199.8925421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.2737  2.0853  2.0136  1.9267  1.6402  1.6402  1.4408  1.2149  1.1022  1.1022
  1.0807  1.0807  0.8428  0.8428  0.8315  0.6662  0.6662  0.4759  0.4759  0.6236
  0.5493  0.5493  0.5418  0.3866  0.3866  0.3128  0.3128  0.4398  0.4398  0.3881
  0.3881  0.3083  0.3298  0.3298  0.4389  0.3737  0.3737  0.4050  0.3707

  free energy =  -0.143083689520E+04  energy without entropy=  -0.143083540916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3635(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.1767
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2202: real time    2.2205
       DOS:  cpu time    0.0019: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time    2.2808: real time    2.4364

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4316674E-04  (-0.6772645E-04)
 number of electron     896.0000163 magnetization 
 augmentation part      199.8925421 magnetization 

  free energy =  -0.143083693837E+04  energy without entropy=  -0.143083553272E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0565
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1969: real time    0.1970
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16909.62557-17045.14397-17226.71522    65.71319  -250.43101  -291.74765
  Hartree  2784.24377  2660.37079  2589.34633   -17.05467  -242.23329  -218.89394
  E(xc)   -3995.08239 -3999.19000 -3997.70613    -3.40817    -3.71794    -3.30917
  Local    1846.75489  2109.67286  2360.18367   -35.45215   496.71191   516.81579
  n-local -2689.04107 -2689.04107 -2689.04107     0.00000     0.00000     0.00000
  augment  1406.78894  1406.78894  1406.78894     0.00000     0.00000     0.00000
  Kinetic 10529.99765 10527.26163 10517.32570     3.27923     3.23713    -4.64503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.59527    -4.91229   -15.44925    13.07743     3.56680    -1.78001
  in kB      -1.13321    -3.48949   -10.97450     9.28966     2.53371    -1.26444
  external pressure =       -5.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     13.54 kB
  Total+kin.    19.950      12.523       8.158       9.111       0.613      -1.986


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.83693837 eV

  energy  without entropy=    -1430.83553272  energy(sigma->0) =    -1430.83646982
 
 d Force = 0.3004859E+00[ 0.159E+00, 0.442E+00]  d Energy = 0.3004105E+00 0.754E-04
 d Force = 0.1423351E+01[-0.594E+00, 0.344E+01]  d Ewald  = 0.1423694E+01-0.343E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0883: real time    1.0033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.836938  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.438251 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5435: real time    4.7701
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36879.75 KBytes
  max/ min on nodes  :       4633.73       4597.31

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.4807: real time   21.2291


--------------------------------------- Iteration   3636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0880
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.8153: real time    3.8157
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9431: real time    3.9930

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3471548E+00  (-0.6582330E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.8804624 magnetization 

  free energy =  -0.143118405005E+04  energy without entropy=  -0.143118193367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.1457
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.5873: real time    3.5877
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7126: real time    3.8256

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8009958E-02  (-0.8688078E-02)
 number of electron     896.0000208 magnetization 
 augmentation part      199.8793115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8219
  2.2523  2.1066  2.0731  2.0731  1.6669  1.6669  1.2342  1.2342  1.2649  1.0656
  0.8054  0.8054  0.7667  0.7667  0.5728  0.5728  0.7580  0.6041  0.6041  0.4142
  0.4142  0.2910  0.2910  0.2814  0.4835  0.4835  0.4935  0.4543  0.4543  0.3229
  0.3562  0.3562  0.4054  0.4054  0.3946  0.3946

  free energy =  -0.143119206001E+04  energy without entropy=  -0.143118981914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0945
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4690: real time    3.4693
       DOS:  cpu time    0.0020: real time    0.0087
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6068: real time    3.6640

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3897358E-03  (-0.5588430E-03)
 number of electron     896.0000208 magnetization 
 augmentation part      199.8801082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.2459  2.1500  2.1500  2.0988  1.6539  1.6539  1.2721  1.2721  1.2816  1.0801
  0.8544  0.8544  0.5742  0.5742  0.7157  0.7157  0.7292  0.5911  0.5911  0.5335
  0.5335  0.5625  0.3974  0.3974  0.2727  0.2903  0.2903  0.3487  0.3487  0.4994
  0.3264  0.4402  0.4402  0.3859  0.3859  0.4095  0.4095

  free energy =  -0.143119244974E+04  energy without entropy=  -0.143119014655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3636(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0885
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2279: real time    2.2282
       DOS:  cpu time    0.0018: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time    2.2910: real time    2.3550

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4051389E-04  (-0.6372002E-04)
 number of electron     896.0000208 magnetization 
 augmentation part      199.8801082 magnetization 

  free energy =  -0.143119249026E+04  energy without entropy=  -0.143119022277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0396: real time    0.0397
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16922.58192-17055.51098-17207.68161    69.67159  -270.85516  -277.88803
  Hartree  2775.34646  2656.49665  2598.42055   -12.26996  -254.05930  -208.25155
  E(xc)   -3994.83032 -3998.80050 -3997.53223    -3.16426    -3.66726    -2.98059
  Local    1867.83358  2122.64641  2331.75671   -45.03135   528.31205   491.06373
  n-local -2688.46302 -2688.46302 -2688.46302     0.00000     0.00000     0.00000
  augment  1406.84747  1406.84747  1406.84747     0.00000     0.00000     0.00000
  Kinetic 10528.71709 10526.38320 10516.17412     3.43606     4.03326    -4.14531
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.76212    -6.03224   -16.10948    12.64209     3.76359    -2.20175
  in kB      -1.96209    -4.28505   -11.44350     8.98041     2.67350    -1.56403
  external pressure =       -5.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     12.86 kB
  Total+kin.    19.079      11.606       7.892       8.923       0.740      -1.901


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.19249026 eV

  energy  without entropy=    -1431.19022277  energy(sigma->0) =    -1431.19173443
 
 d Force = 0.3558939E+00[ 0.215E+00, 0.497E+00]  d Energy = 0.3555519E+00 0.342E-03
 d Force = 0.4289636E+01[ 0.227E+01, 0.630E+01]  d Ewald  = 0.4289916E+01-0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0905: real time    1.2607


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.192490  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.793803 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5472: real time    2.1368
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4631.48       4592.25

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.5279: real time   18.8841


--------------------------------------- Iteration   3637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0726
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.8090: real time    3.8094
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9373: real time    3.9709

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4017622E+00  (-0.6108505E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.8672849 magnetization 

  free energy =  -0.143159421199E+04  energy without entropy=  -0.143158672216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1921
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6631: real time    3.6635
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0666: real time    0.0667
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8000: real time    3.9581

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7801772E-02  (-0.8503837E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.8660276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.1585  2.1585  2.1219  2.1219  1.6649  1.6649  1.3935  1.3935  1.2658  1.0125
  1.0125  0.9392  0.9392  0.6881  0.6881  0.5852  0.5852  0.6526  0.6526  0.6738
  0.6738  0.4006  0.4006  0.5062  0.5062  0.2541  0.4926  0.3075  0.3075  0.3568
  0.3568  0.4281  0.4281  0.3255  0.3562  0.3562  0.3930  0.3930  0.4184

  free energy =  -0.143160201377E+04  energy without entropy=  -0.143159496231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.1231
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4817: real time    3.4821
       DOS:  cpu time    0.0020: real time    0.0059
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6097: real time    3.7034

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3766842E-03  (-0.5291824E-03)
 number of electron     896.0000257 magnetization 
 augmentation part      199.8662438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.2483  2.0181  2.0181  1.7308  1.6348  1.6348  1.3906  1.3906  0.9754  0.9754
  0.9886  0.7445  0.7445  0.8144  0.6320  0.6320  0.7393  0.4705  0.4705  0.4707
  0.4707  0.5012  0.5012  0.2483  0.3222  0.3222  0.3733  0.3733  0.4210  0.3409
  0.3587  0.3587  0.3821  0.3821  0.3904

  free energy =  -0.143160239045E+04  energy without entropy=  -0.143159499605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3637(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0810
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.2052: real time    2.2054
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2644: real time    2.3127

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2807798E-04  (-0.5920154E-04)
 number of electron     896.0000257 magnetization 
 augmentation part      199.8662438 magnetization 

  free energy =  -0.143160241853E+04  energy without entropy=  -0.143159519351E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16937.64932-17065.15234-17190.12046    71.54494  -292.01843  -263.83632
  Hartree  2764.51295  2652.46336  2606.47491    -8.79599  -266.82816  -197.49696
  E(xc)   -3994.51980 -3998.36673 -3997.27874    -2.91161    -3.58939    -2.63874
  Local    1892.64524  2134.92663  2305.43619   -51.29820   561.69181   465.06100
  n-local -2687.74671 -2687.74671 -2687.74671     0.00000     0.00000     0.00000
  augment  1406.94899  1406.94899  1406.94899     0.00000     0.00000     0.00000
  Kinetic 10527.22450 10525.15512 10514.88904     3.65721     4.80023    -3.65467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.21563    -7.40316   -17.02826    12.19635     4.05606    -2.56569
  in kB      -2.99461    -5.25889   -12.09617     8.66378     2.88126    -1.82256
  external pressure =       -6.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     11.99 kB
  Total+kin.    17.984      10.551       7.422       8.732       0.958      -1.781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.60241853 eV

  energy  without entropy=    -1431.59519351  energy(sigma->0) =    -1431.60001019
 
 d Force = 0.4104494E+00[ 0.270E+00, 0.551E+00]  d Energy = 0.4099283E+00 0.521E-03
 d Force = 0.7146803E+01[ 0.512E+01, 0.917E+01]  d Ewald  = 0.7147005E+01-0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0902: real time    0.5078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.602419  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.203731 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5509: real time    1.4530
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4632.33       4593.94

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5924: real time   17.4500


--------------------------------------- Iteration   3638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0703
    SETDIJ:  cpu time    0.0244: real time    0.0249
     EDDAV:  cpu time    3.7700: real time    3.7703
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8972: real time    3.9296

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4543997E+00  (-0.6846496E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8507307 magnetization 

  free energy =  -0.143205679011E+04  energy without entropy=  -0.143204093533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0735
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6131: real time    3.6135
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7489: real time    3.7833

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8252310E-02  (-0.8906592E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8489885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8177
  2.2785  2.0668  2.0668  1.7566  1.6441  1.6441  1.4063  1.4063  1.2847  0.9546
  0.9546  0.8868  0.8868  0.7543  0.7543  0.5956  0.5956  0.6270  0.5644  0.5644
  0.4391  0.4391  0.4917  0.4678  0.4678  0.3600  0.3600  0.3840  0.3840  0.2922
  0.3025  0.3025  0.3369  0.4049  0.3733  0.3733  0.3839

  free energy =  -0.143206504242E+04  energy without entropy=  -0.143204916017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0758
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4724: real time    3.4728
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6002: real time    3.6435

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4243235E-03  (-0.5416819E-03)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8497752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  2.2864  2.0728  2.0728  1.7512  1.6756  1.6756  1.5351  1.5351  1.2190  1.0514
  1.0514  0.7584  0.7584  0.7405  0.7405  0.7320  0.7320  0.6094  0.6094  0.4642
  0.4642  0.5234  0.5234  0.2675  0.4510  0.4510  0.3466  0.3466  0.3693  0.3693
  0.3160  0.3160  0.4294  0.4294  0.4139  0.3694  0.3694  0.3425

  free energy =  -0.143206546674E+04  energy without entropy=  -0.143204957495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3638(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0774
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2001: real time    2.2003
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2625: real time    2.3062

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4242877E-04  (-0.6034042E-04)
 number of electron     896.0000314 magnetization 
 augmentation part      199.8497752 magnetization 

  free energy =  -0.143206550917E+04  energy without entropy=  -0.143204958589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16954.62407-17073.87134-17174.36405    71.31248  -313.63706  -249.67131
  Hartree  2751.95878  2648.70742  2612.93406    -6.53678  -280.27856  -186.73734
  E(xc)   -3994.15241 -3997.88714 -3996.94614    -2.66026    -3.48587    -2.28673
  Local    1920.84711  2145.93299  2282.13654   -54.37354   596.29443   439.05026
  n-local -2686.85265 -2686.85265 -2686.85265     0.00000     0.00000     0.00000
  augment  1407.09607  1407.09607  1407.09607     0.00000     0.00000     0.00000
  Kinetic 10525.49177 10523.54488 10513.49210     3.96318     5.53527    -3.19911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.86689    -8.96125   -18.13555    11.70508     4.42820    -2.84423
  in kB      -4.16759    -6.36569   -12.88274     8.31480     3.14561    -2.02042
  external pressure =       -7.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     10.98 kB
  Total+kin.    16.728       9.408       6.793       8.507       1.257      -1.614


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.06550917 eV

  energy  without entropy=    -1432.04958589  energy(sigma->0) =    -1432.06020141
 
 d Force = 0.4634332E+00[ 0.323E+00, 0.604E+00]  d Energy = 0.4630906E+00 0.343E-03
 d Force = 0.9937282E+01[ 0.790E+01, 0.120E+02]  d Ewald  = 0.9937317E+01-0.352E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1170


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.065509  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.666822 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5366: real time    0.6088
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4629.09       4591.69

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4730: real time   15.8043


--------------------------------------- Iteration   3639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0706
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7527: real time    3.7531
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9146

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5062564E+00  (-0.4974654E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8337769 magnetization 

  free energy =  -0.143257172314E+04  energy without entropy=  -0.143254537850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0721
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5939: real time    3.5943
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7334: real time    3.7613

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6620506E-02  (-0.7276628E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8298866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8179
  2.2868  2.0004  2.0004  1.7394  1.5806  1.5806  1.3691  1.1862  1.1862  0.9642
  0.9642  0.8030  0.8030  0.6658  0.6658  0.7050  0.6758  0.4783  0.4783  0.5563
  0.5563  0.4113  0.4113  0.3414  0.3414  0.2922  0.2922  0.4541  0.4541  0.4685
  0.3797  0.3797  0.4158  0.3607  0.3785

  free energy =  -0.143257834365E+04  energy without entropy=  -0.143255197323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0664
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.5226: real time    3.5229
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6536: real time    3.6844

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3632264E-03  (-0.4838661E-03)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8307832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.2805  2.0594  2.0594  1.7906  1.5627  1.5627  1.3777  1.2519  1.2519  0.8989
  0.8989  0.9056  0.9056  0.6410  0.6410  0.6883  0.6883  0.4689  0.4689  0.5421
  0.5107  0.5107  0.4700  0.4700  0.4178  0.4178  0.2913  0.2913  0.3375  0.3375
  0.4116  0.4116  0.3565  0.3821  0.3821  0.3902

  free energy =  -0.143257870687E+04  energy without entropy=  -0.143255246413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3639(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0983
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1494: real time    2.1497
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2147: real time    2.2765

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1538898E-04  (-0.5805033E-04)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8307832 magnetization 

  free energy =  -0.143257872226E+04  energy without entropy=  -0.143255236188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16973.27778-17081.50295-17160.68235    69.00250  -335.42181  -235.49614
  Hartree  2738.02980  2644.78789  2618.89293    -5.57520  -294.09918  -175.91463
  E(xc)   -3993.74071 -3997.36486 -3996.54457    -2.41285    -3.35767    -1.92854
  Local    1951.87087  2156.02812  2261.03775   -54.17194   631.50923   413.11063
  n-local -2685.75378 -2685.75378 -2685.75378     0.00000     0.00000     0.00000
  augment  1407.27434  1407.27434  1407.27434     0.00000     0.00000     0.00000
  Kinetic 10523.50585 10521.45440 10511.95349     4.31931     6.20744    -2.77543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.72289   -10.70833   -19.45366    11.16182     4.83801    -3.00410
  in kB      -5.48602    -7.60675   -13.81907     7.92889     3.43672    -2.13399
  external pressure =       -8.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      9.82 kB
  Total+kin.    15.309       8.178       5.983       8.239       1.608      -1.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.57872226 eV

  energy  without entropy=    -1432.55236188  energy(sigma->0) =    -1432.56993547
 
 d Force = 0.5137055E+00[ 0.374E+00, 0.653E+00]  d Energy = 0.5132131E+00 0.492E-03
 d Force = 0.1260394E+02[ 0.105E+02, 0.147E+02]  d Ewald  = 0.1260377E+02 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9935
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.578722  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.180035 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5362: real time    0.5990
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4630.78       4589.44

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4534: real time   15.7421


--------------------------------------- Iteration   3640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0672
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7517: real time    3.7520
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8823: real time    3.9090

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5526220E+00  (-0.4196217E-02)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8116710 magnetization 

  free energy =  -0.143313132892E+04  energy without entropy=  -0.143309496518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0689
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6397: real time    3.6400
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8044

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6237932E-02  (-0.6894644E-02)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8101564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.2852  2.0340  2.0340  1.7477  1.6022  1.6022  1.5035  1.3503  1.3503  1.0162
  1.0162  0.9197  0.9197  0.7367  0.7367  0.5477  0.5477  0.6320  0.6320  0.2206
  0.4412  0.4412  0.5401  0.3397  0.3397  0.2882  0.2882  0.4913  0.4913  0.4444
  0.4444  0.4001  0.4001  0.4251  0.4251  0.3684  0.3684  0.3933

  free energy =  -0.143313756685E+04  energy without entropy=  -0.143310122272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0673
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4403: real time    3.4406
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5724: real time    3.6037

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2847407E-03  (-0.4204619E-03)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8102212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.2800  2.0629  2.0629  1.7671  1.6188  1.6188  1.5032  1.3771  1.3771  1.0180
  1.0180  0.9269  0.9269  0.7619  0.7619  0.5591  0.5591  0.6479  0.6479  0.1866
  0.4695  0.4695  0.5294  0.5294  0.5308  0.3055  0.3055  0.3049  0.3049  0.3799
  0.3799  0.4429  0.4429  0.4241  0.4241  0.3738  0.3738  0.4168  0.4168

  free energy =  -0.143313785159E+04  energy without entropy=  -0.143310147133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3640(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0692
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1228: real time    2.1230
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1964: real time    2.2205

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2270798E-04  (-0.4751602E-04)
 number of electron     896.0000437 magnetization 
 augmentation part      199.8102212 magnetization 

  free energy =  -0.143313787430E+04  energy without entropy=  -0.143310149570E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16993.36616-17087.92245-17149.26664    64.69089  -357.08444  -221.43528
  Hartree  2722.73308  2641.49022  2623.45734    -5.71676  -308.48944  -165.44827
  E(xc)   -3993.27846 -3996.79965 -3996.06884    -2.16873    -3.20811    -1.57054
  Local    1985.58974  2164.29599  2243.32532   -50.91856   667.25349   387.77033
  n-local -2684.44126 -2684.44126 -2684.44126     0.00000     0.00000     0.00000
  augment  1407.49596  1407.49596  1407.49596     0.00000     0.00000     0.00000
  Kinetic 10521.25501 10518.95037 10510.29302     4.70380     6.82333    -2.37394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.64357   -12.56231   -20.83658    10.59065     5.29483    -3.05770
  in kB      -6.85039    -8.92374   -14.80143     7.52315     3.76122    -2.17206
  external pressure =      -10.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =      8.61 kB
  Total+kin.    13.827       6.919       5.094       7.942       2.015      -1.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.13787430 eV

  energy  without entropy=    -1433.10149570  energy(sigma->0) =    -1433.12574810
 
 d Force = 0.5597372E+00[ 0.420E+00, 0.699E+00]  d Energy = 0.5591520E+00 0.585E-03
 d Force = 0.1509280E+02[ 0.130E+02, 0.172E+02]  d Ewald  = 0.1509241E+02 0.392E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9930
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.137874  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.739187 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.5914
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4631.20       4590.70

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.3821: real time   15.6370


--------------------------------------- Iteration   3641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0681
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7355: real time    3.7359
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8642: real time    3.8941

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5933956E+00  (-0.3415137E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7914865 magnetization 

  free energy =  -0.143373124714E+04  energy without entropy=  -0.143368687882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6558: real time    3.6561
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8233

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5368630E-02  (-0.6008279E-02)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7861003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2506  2.1497  2.1497  1.9430  1.5635  1.5635  1.3860  1.3860  1.0576  1.0576
  0.9002  0.9002  0.6972  0.6972  0.5011  0.5011  0.6383  0.4546  0.4546  0.4783
  0.4783  0.5562  0.5562  0.3252  0.3252  0.4749  0.4749  0.2940  0.2940  0.3210
  0.3210  0.3976  0.3976  0.4145  0.3782  0.3510

  free energy =  -0.143373661577E+04  energy without entropy=  -0.143369225203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3073: real time    3.3076
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4457: real time    3.4717

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2342028E-03  (-0.3611308E-03)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7864826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.2524  2.1974  2.1974  1.9835  1.6175  1.6175  1.3488  1.3488  1.0954  1.0954
  0.9205  0.9205  0.7187  0.7187  0.4982  0.4982  0.6668  0.5779  0.5779  0.4490
  0.4490  0.2789  0.2789  0.3318  0.3318  0.4734  0.4734  0.5271  0.3352  0.3352
  0.3492  0.3492  0.4182  0.4182  0.4640  0.4640  0.4154

  free energy =  -0.143373684998E+04  energy without entropy=  -0.143369261256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3641(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0810
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1209: real time    2.1211
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1847: real time    2.2448

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2683136E-04  (-0.4214652E-04)
 number of electron     896.0000393 magnetization 
 augmentation part      199.7864826 magnetization 

  free energy =  -0.143373687681E+04  energy without entropy=  -0.143369268953E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5728: real time    0.5731
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17014.63703-17093.05114-17140.22442    58.50076  -378.34909  -207.63045
  Hartree  2705.99301  2638.01967  2626.71795    -7.02899  -322.64048  -155.42438
  E(xc)   -3992.78201 -3996.19950 -3995.53533    -1.93189    -3.03830    -1.21601
  Local    2021.71979  2171.37138  2228.88556   -44.69426   702.43091   363.28325
  n-local -2682.88809 -2682.88809 -2682.88809     0.00000     0.00000     0.00000
  augment  1407.72795  1407.72795  1407.72795     0.00000     0.00000     0.00000
  Kinetic 10518.80189 10516.04715 10508.52764     5.08599     7.34458    -1.98249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.69597   -14.60405   -22.42021     9.93162     5.74763    -2.97007
  in kB      -8.30833   -10.37411   -15.92638     7.05501     4.08287    -2.10982
  external pressure =      -11.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =      7.28 kB
  Total+kin.    12.237       5.571       4.028       7.571       2.441      -0.758


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.73687681 eV

  energy  without entropy=    -1433.69268953  energy(sigma->0) =    -1433.72214771
 
 d Force = 0.5996009E+00[ 0.460E+00, 0.739E+00]  d Energy = 0.5990025E+00 0.598E-03
 d Force = 0.1735782E+02[ 0.152E+02, 0.195E+02]  d Ewald  = 0.1735721E+02 0.618E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9925
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.736877  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.338189 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5322: real time    0.6065
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4627.41       4591.69

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.2605: real time   15.5663


--------------------------------------- Iteration   3642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0714
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7135: real time    3.7139
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8413: real time    3.8743

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6249017E+00  (-0.3797242E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7653222 magnetization 

  free energy =  -0.143436175169E+04  energy without entropy=  -0.143431327420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0644
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6019: real time    3.6022
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7379: real time    3.7611

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6162503E-02  (-0.6815772E-02)
 number of electron     896.0000266 magnetization 
 augmentation part      199.7614656 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.2653  2.1998  2.1998  1.9313  1.6128  1.6128  1.3554  1.3554  1.3032  1.0458
  1.0458  0.8754  0.8754  0.7484  0.7484  0.4926  0.4926  0.6020  0.6020  0.5455
  0.5455  0.5802  0.4353  0.4353  0.3352  0.3352  0.4949  0.4949  0.2980  0.3132
  0.3132  0.3510  0.3510  0.4381  0.4381  0.3893  0.3893  0.4184  0.4184

  free energy =  -0.143436791419E+04  energy without entropy=  -0.143431967530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0614
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5118: real time    3.5121
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6485: real time    3.6683

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2984419E-03  (-0.4094671E-03)
 number of electron     896.0000266 magnetization 
 augmentation part      199.7621515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2297  2.2297  2.1075  1.7918  1.7918  1.3240  1.3240  1.1976  1.1976  0.8672
  0.8364  0.8364  0.7602  0.7602  0.6186  0.6186  0.4819  0.4819  0.5812  0.5812
  0.3093  0.3093  0.3406  0.3406  0.5127  0.5127  0.3106  0.3418  0.3418  0.3669
  0.3669  0.4417  0.4417  0.4114  0.4317

  free energy =  -0.143436821263E+04  energy without entropy=  -0.143431981432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3642(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0631
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1334: real time    2.1336
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1967: real time    2.2243

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.9274481E-05  (-0.4961030E-04)
 number of electron     896.0000266 magnetization 
 augmentation part      199.7621515 magnetization 

  free energy =  -0.143436822191E+04  energy without entropy=  -0.143431969198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17036.83924-17096.85855-17133.57619    50.59423  -398.95575  -194.23687
  Hartree  2688.54560  2635.00647  2628.66659    -9.49305  -337.02708  -145.69261
  E(xc)   -3992.24888 -3995.57096 -3994.93930    -1.69988    -2.85257    -0.86630
  Local    2059.40249  2176.64075  2217.89840   -35.58266   737.27493   339.60534
  n-local -2681.13075 -2681.13075 -2681.13075     0.00000     0.00000     0.00000
  augment  1407.99339  1407.99339  1407.99339     0.00000     0.00000     0.00000
  Kinetic 10516.13381 10512.80609 10506.60722     5.44114     7.77443    -1.61875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.77506   -16.74503   -24.11211     9.25977     6.21395    -2.80919
  in kB      -9.78523   -11.89497   -17.12824     6.57775     4.41413    -1.99553
  external pressure =      -12.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =      5.89 kB
  Total+kin.    10.617       4.194       2.851       7.177       2.895      -0.390


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.36822191 eV

  energy  without entropy=    -1434.31969198  energy(sigma->0) =    -1434.35204527
 
 d Force = 0.6316826E+00[ 0.492E+00, 0.772E+00]  d Energy = 0.6313451E+00 0.337E-03
 d Force = 0.1936199E+02[ 0.172E+02, 0.215E+02]  d Ewald  = 0.1936115E+02 0.840E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9921
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.368222  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.969534 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5221: real time    0.5921
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4627.55       4588.88

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.986
     LOOP+:  cpu time   15.3664: real time   15.6145


--------------------------------------- Iteration   3643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7361: real time    3.7365
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.8875

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6471921E+00  (-0.4526151E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7403737 magnetization 

  free energy =  -0.143501540471E+04  energy without entropy=  -0.143496641676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0656
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6125: real time    3.6129
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0070: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time    3.7436: real time    3.7784

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6880551E-02  (-0.7509365E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7336074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.3229  2.2015  2.1122  1.8122  1.8122  1.4078  1.4078  1.1835  1.1835  0.9595
  0.9595  0.8201  0.8201  0.7649  0.7649  0.7097  0.7097  0.4927  0.4927  0.5797
  0.3230  0.3230  0.3144  0.3144  0.4556  0.4556  0.5084  0.5084  0.2974  0.4449
  0.4449  0.3749  0.3749  0.4423  0.4070  0.3660  0.3365

  free energy =  -0.143502228526E+04  energy without entropy=  -0.143497290697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0652
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5071: real time    3.5074
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6459: real time    3.6684

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2860999E-03  (-0.4633078E-03)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7348502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.3449  2.2008  2.1267  1.7207  1.7207  1.5568  1.5568  1.1600  1.1600  0.9536
  0.9536  1.0016  0.7376  0.7376  0.7196  0.7196  0.6445  0.6445  0.5077  0.5077
  0.4841  0.4841  0.3918  0.3918  0.3157  0.3157  0.5265  0.5057  0.2844  0.2844
  0.4447  0.4447  0.4438  0.4055  0.3709  0.3709  0.3371  0.3692

  free energy =  -0.143502257136E+04  energy without entropy=  -0.143497361601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3643(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0647
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    2.1304: real time    2.1306
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2047: real time    2.2243

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1523752E-04  (-0.4881028E-04)
 number of electron     896.0000077 magnetization 
 augmentation part      199.7348502 magnetization 

  free energy =  -0.143502258659E+04  energy without entropy=  -0.143497344905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0421
    MIXING:  cpu time    0.0082: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17059.73086-17099.36047-17129.25632    41.16591  -418.67136  -181.41538
  Hartree  2670.00387  2632.22328  2629.56203   -12.95169  -351.10740  -136.51156
  E(xc)   -3991.69740 -3994.93158 -3994.29759    -1.46802    -2.65170    -0.52601
  Local    2098.73514  2180.26869  2210.03158   -23.89578   771.01427   317.12554
  n-local -2679.18118 -2679.18118 -2679.18118     0.00000     0.00000     0.00000
  augment  1408.25530  1408.25530  1408.25530     0.00000     0.00000     0.00000
  Kinetic 10513.30576 10509.32227 10504.52520     5.70941     8.07594    -1.25442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.94085   -19.03517   -25.99246     8.55984     6.65975    -2.58183
  in kB     -11.32371   -13.52179   -18.46395     6.08055     4.73081    -1.83403
  external pressure =      -14.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.83 kB
  total pressure  =      4.39 kB
  Total+kin.     8.926       2.746       1.507       6.750       3.348      -0.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02258659 eV

  energy  without entropy=    -1434.97344905  energy(sigma->0) =    -1435.00620741
 
 d Force = 0.6547405E+00[ 0.514E+00, 0.795E+00]  d Energy = 0.6543647E+00 0.376E-03
 d Force = 0.2107432E+02[ 0.189E+02, 0.233E+02]  d Ewald  = 0.2107329E+02 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9918
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.022587  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.623899 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5395: real time    0.6133
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4627.27       4589.16

    ORTHCH:  cpu time    0.2650: real time    0.2650
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time   15.4348: real time   15.6760


--------------------------------------- Iteration   3644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0617
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7814: real time    3.7818
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9082: real time    3.9329

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.6588760E+00  (-0.4681183E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7121408 magnetization 

  free energy =  -0.143568144733E+04  energy without entropy=  -0.143563398332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0650
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6295: real time    3.6298
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7674: real time    3.7933

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7828280E-02  (-0.8488718E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7043901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8243
  2.2559  2.1534  2.0105  2.0105  1.6175  1.4616  1.4616  0.9879  0.9879  1.0929
  1.0022  0.7083  0.7083  0.7578  0.7578  0.7481  0.7227  0.5130  0.5130  0.2285
  0.3407  0.3407  0.5664  0.4547  0.4547  0.2863  0.3465  0.3465  0.4776  0.4776
  0.4335  0.4335  0.4284  0.3819  0.3819

  free energy =  -0.143568927561E+04  energy without entropy=  -0.143564172150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0630
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3927: real time    3.3929
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5260: real time    3.5515

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3445824E-03  (-0.5199782E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7063221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.2175  2.1676  2.0329  2.0329  1.6510  1.4395  1.4395  0.9712  0.9712  1.1446
  1.0646  0.7296  0.7296  0.8088  0.8088  0.6967  0.6967  0.5008  0.5008  0.5670
  0.4688  0.4688  0.2305  0.3573  0.3573  0.4877  0.4877  0.3744  0.3744  0.3245
  0.3245  0.3381  0.3381  0.4303  0.4303  0.4214

  free energy =  -0.143568962019E+04  energy without entropy=  -0.143564241145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3644(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0655
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3357: real time    2.3359
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4015: real time    2.4293

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.8847201E-05  (-0.6765577E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7063221 magnetization 

  free energy =  -0.143568962904E+04  energy without entropy=  -0.143564237739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5682: real time    0.5685
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.08312-17100.61739-17127.11997    30.43358  -437.29358  -169.32179
  Hartree  2650.97703  2629.73650  2629.16082   -17.38852  -364.82258  -127.80944
  E(xc)   -3991.13962 -3994.29367 -3993.61654    -1.24119    -2.44449    -0.19944
  Local    2138.91280  2182.28420  2205.49500    -9.84389   803.35587   295.85701
  n-local -2677.09100 -2677.09100 -2677.09100     0.00000     0.00000     0.00000
  augment  1408.50372  1408.50372  1408.50372     0.00000     0.00000     0.00000
  Kinetic 10510.40963 10505.73065 10502.32131     5.88288     8.26297    -0.88882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.14204   -21.37847   -27.97814     7.84286     7.05819    -2.36248
  in kB     -12.88735   -15.18637   -19.87450     5.57124     5.01384    -1.67821
  external pressure =      -15.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.83 kB
  total pressure  =      2.85 kB
  Total+kin.     7.205       1.288       0.059       6.299       3.776       0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.68962904 eV

  energy  without entropy=    -1435.64237739  energy(sigma->0) =    -1435.67387849
 
 d Force = 0.6675964E+00[ 0.526E+00, 0.809E+00]  d Energy = 0.6670424E+00 0.554E-03
 d Force = 0.2247403E+02[ 0.202E+02, 0.247E+02]  d Ewald  = 0.2247285E+02 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9916
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.689629  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.290942 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5278: real time    0.5870
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4626.56       4593.80

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time   15.5516: real time   15.7887


--------------------------------------- Iteration   3645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0639
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.8164: real time    3.8167
       DOS:  cpu time    0.0020: real time    0.8416
    CHARGE:  cpu time    0.0579: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9447: real time    4.8116

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6604867E+00  (-0.4804587E-02)
 number of electron     895.9999828 magnetization 
 augmentation part      199.6826331 magnetization 

  free energy =  -0.143635010689E+04  energy without entropy=  -0.143630518359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1180
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6394: real time    3.6402
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8525

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7815049E-02  (-0.8434144E-02)
 number of electron     895.9999828 magnetization 
 augmentation part      199.6764414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.2222  2.1733  2.0225  1.8937  1.8937  1.4732  1.4732  1.2448  1.1601  1.0240
  1.0240  1.0329  0.7447  0.7447  0.6878  0.6878  0.6959  0.5446  0.5446  0.2319
  0.5531  0.5531  0.4875  0.4875  0.3567  0.3567  0.4514  0.4514  0.3281  0.3281
  0.3084  0.3084  0.3824  0.3824  0.4547  0.4376  0.4376  0.4197

  free energy =  -0.143635792194E+04  energy without entropy=  -0.143631334256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0623
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4409: real time    3.4412
       DOS:  cpu time    0.0021: real time    0.9234
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0086: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5800: real time    4.5211

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2994329E-03  (-0.4968625E-03)
 number of electron     895.9999828 magnetization 
 augmentation part      199.6784437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.2060  2.2060  1.9981  1.8785  1.8785  1.5038  1.5038  1.3384  1.0992  1.0992
  1.0630  1.0630  0.7983  0.7983  0.7247  0.7247  0.7061  0.5160  0.5160  0.2391
  0.3761  0.3761  0.5337  0.5337  0.5302  0.4562  0.4562  0.4868  0.4868  0.3416
  0.3416  0.3147  0.3147  0.3675  0.3675  0.4139  0.4139  0.4592  0.4280

  free energy =  -0.143635822137E+04  energy without entropy=  -0.143631325241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3645(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0751
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1748: real time    2.1751
       DOS:  cpu time    0.0019: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    2.2517: real time    2.2801

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1238106E-04  (-0.5316371E-04)
 number of electron     895.9999828 magnetization 
 augmentation part      199.6784437 magnetization 

  free energy =  -0.143635823375E+04  energy without entropy=  -0.143631346365E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.68022-17100.73072-17126.95362    18.62998  -454.65885  -158.10092
  Hartree  2631.59117  2627.72446  2627.79377   -22.63221  -378.00464  -119.79022
  E(xc)   -3990.57364 -3993.66423 -3992.90472    -1.01714    -2.23083     0.11392
  Local    2179.71866  2182.70230  2203.89410     6.18962   834.01407   276.16893
  n-local -2674.97484 -2674.97484 -2674.97484     0.00000     0.00000     0.00000
  augment  1408.76698  1408.76698  1408.76698     0.00000     0.00000     0.00000
  Kinetic 10507.44711 10502.13489 10499.99624     5.94079     8.31463    -0.54052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.33626   -23.67265   -30.01356     7.11104     7.43438    -2.14881
  in kB     -14.44603   -16.81606   -21.32038     5.05139     5.28108    -1.52643
  external pressure =      -17.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.83 kB
  total pressure  =      1.31 kB
  Total+kin.     5.487      -0.114      -1.452       5.825       4.192       0.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.35823375 eV

  energy  without entropy=    -1436.31346365  energy(sigma->0) =    -1436.34331038
 
 d Force = 0.6693555E+00[ 0.527E+00, 0.812E+00]  d Energy = 0.6686047E+00 0.751E-03
 d Force = 0.2354504E+02[ 0.212E+02, 0.259E+02]  d Ewald  = 0.2354379E+02 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9916
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.358234  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.959546 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5235: real time    0.5845
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4623.75       4593.94

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
     LOOP+:  cpu time   15.4968: real time   17.5876


--------------------------------------- Iteration   3646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0620
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7395: real time    3.7398
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8675: real time    3.8925

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6511392E+00  (-0.4442722E-02)
 number of electron     895.9999764 magnetization 
 augmentation part      199.6561543 magnetization 

  free energy =  -0.143700936059E+04  energy without entropy=  -0.143696585023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.6489: real time    3.6492
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7869: real time    3.8089

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7129785E-02  (-0.7747381E-02)
 number of electron     895.9999764 magnetization 
 augmentation part      199.6508466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.1632  2.1632  1.8719  1.8719  1.7047  1.7047  1.1590  1.1027  1.1027  1.0140
  1.0140  0.8431  0.8431  0.6375  0.6375  0.6918  0.6918  0.6985  0.5265  0.5265
  0.2066  0.4560  0.4560  0.4261  0.4261  0.3235  0.3235  0.4804  0.3264  0.3264
  0.3523  0.3523  0.4179  0.4179  0.4372  0.3657

  free energy =  -0.143701649037E+04  energy without entropy=  -0.143697284436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0639
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4604: real time    3.4607
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5981: real time    3.6189

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2618336E-03  (-0.4682278E-03)
 number of electron     895.9999764 magnetization 
 augmentation part      199.6501285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.1653  2.1653  1.9144  1.8049  1.7015  1.7015  1.3822  1.0834  1.0834  1.0298
  1.0298  0.8246  0.8246  0.6949  0.6949  0.7644  0.6958  0.6958  0.5304  0.5304
  0.2205  0.4358  0.4358  0.3394  0.3394  0.4531  0.4531  0.4757  0.4306  0.4306
  0.3282  0.3282  0.3234  0.3478  0.3478  0.3541  0.4229

  free energy =  -0.143701675221E+04  energy without entropy=  -0.143697322336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3646(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0678
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2227: real time    2.2229
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2877: real time    2.3188

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1283754E-04  (-0.5049568E-04)
 number of electron     895.9999764 magnetization 
 augmentation part      199.6501285 magnetization 

  free energy =  -0.143701676505E+04  energy without entropy=  -0.143697313387E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.32044-17099.83433-17128.48797     5.99107  -470.64412  -147.87747
  Hartree  2611.91401  2626.27150  2625.72210   -28.50621  -390.71134  -112.49969
  E(xc)   -3989.99733 -3993.04366 -3992.17292    -0.79148    -2.01571     0.41313
  Local    2220.98529  2181.55983  2204.73067    23.84693   862.91827   258.23074
  n-local -2672.87351 -2672.87351 -2672.87351     0.00000     0.00000     0.00000
  augment  1409.05717  1409.05717  1409.05717     0.00000     0.00000     0.00000
  Kinetic 10504.51907 10498.68320 10497.64862     5.85663     8.22766    -0.21101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.34721   -25.81128   -32.00731     6.39694     7.77477    -1.94431
  in kB     -15.87453   -18.33525   -22.73666     4.54412     5.52287    -1.38116
  external pressure =      -18.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.83 kB
  total pressure  =     -0.15 kB
  Total+kin.     3.901      -1.394      -2.955       5.356       4.583       0.939


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01676505 eV

  energy  without entropy=    -1436.97313387  energy(sigma->0) =    -1437.00222132
 
 d Force = 0.6594059E+00[ 0.516E+00, 0.803E+00]  d Energy = 0.6585313E+00 0.875E-03
 d Force = 0.2428005E+02[ 0.219E+02, 0.266E+02]  d Ewald  = 0.2427875E+02 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9917
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.016765  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.618078 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5217: real time    0.5832
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4621.92       4595.48

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
     LOOP+:  cpu time   15.4951: real time   15.7314


--------------------------------------- Iteration   3647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8136: real time    3.8140
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9423: real time    3.9717

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6299781E+00  (-0.4406020E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6308480 magnetization 

  free energy =  -0.143764673030E+04  energy without entropy=  -0.143760144269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0716
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6253: real time    3.6257
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7643: real time    3.7926

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7084886E-02  (-0.7740281E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6248086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.1909  2.1909  1.9092  1.9092  1.6875  1.6875  1.2985  1.1340  1.1340  1.0493
  1.0493  0.8155  0.8155  0.9659  0.9659  0.6970  0.6970  0.6938  0.5254  0.5254
  0.5658  0.5658  0.2132  0.4609  0.4609  0.4800  0.4800  0.4663  0.4663  0.3332
  0.3332  0.3775  0.3775  0.2906  0.2906  0.3263  0.3263  0.3811  0.4010

  free energy =  -0.143765381519E+04  energy without entropy=  -0.143760896983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0889
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.5033: real time    3.5036
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6389: real time    3.6878

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2961692E-03  (-0.4635977E-03)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6241616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.1543  2.1543  2.0147  1.7056  1.4501  1.4501  1.1256  1.1256  1.1385  1.1385
  0.9065  0.9065  0.7633  0.7633  0.6736  0.6736  0.5892  0.5892  0.1955  0.4797
  0.4797  0.5201  0.4390  0.4390  0.4315  0.4315  0.3757  0.3757  0.3081  0.3081
  0.4282  0.3501  0.3501  0.3444  0.3444

  free energy =  -0.143765411136E+04  energy without entropy=  -0.143760927476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3647(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0676
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    2.2042: real time    2.2044
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2696: real time    2.3012

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1348274E-04  (-0.5264347E-04)
 number of electron     895.9999723 magnetization 
 augmentation part      199.6241616 magnetization 

  free energy =  -0.143765412484E+04  energy without entropy=  -0.143760924462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5614: real time    0.5617
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.81765-17098.08706-17131.41686    -7.25363  -485.16725  -138.75531
  Hartree  2592.49282  2625.18141  2622.67453   -34.78313  -402.49381  -106.11716
  E(xc)   -3989.42460 -3992.44364 -3991.42818    -0.57047    -1.80163     0.69487
  Local    2261.93869  2179.26315  2208.09272    42.63172   889.51934   242.33187
  n-local -2670.83631 -2670.83631 -2670.83631     0.00000     0.00000     0.00000
  augment  1409.36093  1409.36093  1409.36093     0.00000     0.00000     0.00000
  Kinetic 10501.66979 10495.43712 10495.30962     5.65057     8.00032     0.08177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.24781   -27.75587   -33.87503     5.67506     8.05697    -1.76396
  in kB     -17.22463   -19.71661   -24.06341     4.03132     5.72333    -1.25304
  external pressure =      -20.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.83 kB
  total pressure  =     -1.51 kB
  Total+kin.     2.400      -2.532      -4.386       4.875       4.928       1.181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.65412484 eV

  energy  without entropy=    -1437.60924462  energy(sigma->0) =    -1437.63916477
 
 d Force = 0.6379639E+00[ 0.493E+00, 0.783E+00]  d Energy = 0.6373598E+00 0.604E-03
 d Force = 0.2467996E+02[ 0.223E+02, 0.271E+02]  d Ewald  = 0.2467871E+02 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9920
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.654125  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.255437 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5276: real time    0.5867
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4620.52       4594.36

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
     LOOP+:  cpu time   15.5569: real time   15.8373


--------------------------------------- Iteration   3648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0715
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7976: real time    3.7979
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9298: real time    3.9598

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5977618E+00  (-0.4879740E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.6045748 magnetization 

  free energy =  -0.143825187313E+04  energy without entropy=  -0.143820260960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5976: real time    3.5979
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7364: real time    3.7608

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7536426E-02  (-0.8288283E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5969684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.1626  1.9569  1.9569  1.8923  1.5384  1.5384  1.4002  1.1605  1.1605  0.9535
  0.9535  1.0228  0.7667  0.7667  0.8010  0.6646  0.6646  0.5085  0.5085  0.6245
  0.6245  0.2351  0.4489  0.4489  0.4436  0.4436  0.2967  0.2967  0.3391  0.3391
  0.4670  0.4670  0.3830  0.3830  0.3279  0.3673  0.4018

  free energy =  -0.143825940956E+04  energy without entropy=  -0.143821009566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0693
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5429: real time    3.5433
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6833: real time    3.7080

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3354576E-03  (-0.5043626E-03)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5985414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.1085  1.9998  1.9998  1.8224  1.8224  1.5197  1.5197  1.1672  1.1672  0.9979
  0.9979  0.9572  0.9572  0.6697  0.6697  0.7046  0.7046  0.6848  0.5043  0.5043
  0.5268  0.5268  0.5303  0.2550  0.2880  0.2880  0.4397  0.4397  0.3404  0.3404
  0.4498  0.4498  0.3869  0.3869  0.3369  0.4467  0.3920  0.3920

  free energy =  -0.143825974502E+04  energy without entropy=  -0.143821041964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3648(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0620
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1831: real time    2.1833
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2512: real time    2.2729

 eigenvalue-minimisations  :   896
 total energy-change (2. order) : 0.5202564E-05  (-0.6064234E-04)
 number of electron     895.9999748 magnetization 
 augmentation part      199.5985414 magnetization 

  free energy =  -0.143825973981E+04  energy without entropy=  -0.143821032757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2043: real time    0.2044
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.99868-17095.66081-17135.41123   -20.88846  -498.18597  -130.81262
  Hartree  2572.90101  2624.37410  2619.11303   -41.61496  -413.53315  -100.45185
  E(xc)   -3988.89075 -3991.90021 -3990.70874    -0.34762    -1.59110     0.95306
  Local    2302.75118  2175.89500  2213.08182    62.54695   913.93792   228.29193
  n-local -2668.84720 -2668.84720 -2668.84720     0.00000     0.00000     0.00000
  augment  1409.60165  1409.60165  1409.60165     0.00000     0.00000     0.00000
  Kinetic 10498.92440 10492.45556 10492.92995     5.31084     7.63273     0.32038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.18985   -29.71340   -35.87220     5.00675     8.26044    -1.69910
  in kB     -18.60418   -21.10716   -25.48211     3.55658     5.86787    -1.20697
  external pressure =      -21.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -2.91 kB
  Total+kin.     0.877      -3.684      -5.921       4.430       5.211       1.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.25973981 eV

  energy  without entropy=    -1438.21032757  energy(sigma->0) =    -1438.24326906
 
 d Force = 0.6059347E+00[ 0.460E+00, 0.752E+00]  d Energy = 0.6056150E+00 0.320E-03
 d Force = 0.2475063E+02[ 0.223E+02, 0.272E+02]  d Ewald  = 0.2474943E+02 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9924
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.259740  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.861052 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5268: real time    0.5900
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4618.97       4596.89

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
     LOOP+:  cpu time   15.5424: real time   15.7835


--------------------------------------- Iteration   3649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0613
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8017: real time    3.8020
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9294: real time    3.9551

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5559858E+00  (-0.5160611E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.5783525 magnetization 

  free energy =  -0.143881573078E+04  energy without entropy=  -0.143875827831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0770
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6431: real time    3.6434
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8141

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8194872E-02  (-0.8855626E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.5708914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.1678  2.0207  1.8325  1.8325  1.8661  1.4346  1.4346  1.0294  1.0294  0.9319
  0.9319  0.6838  0.6838  0.8362  0.8286  0.8286  0.5308  0.5308  0.5586  0.5586
  0.4658  0.4658  0.2805  0.2805  0.2619  0.3308  0.3308  0.5027  0.4244  0.4244
  0.3636  0.3636  0.3414  0.3902  0.4042

  free energy =  -0.143882392565E+04  energy without entropy=  -0.143876678020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0612
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4083: real time    3.4086
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5412: real time    3.5637

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3029271E-03  (-0.4943524E-03)
 number of electron     895.9999842 magnetization 
 augmentation part      199.5722416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.1123  2.1123  1.8626  1.7189  1.7189  1.6483  1.3648  1.0638  1.0638  0.8795
  0.8795  0.9079  0.8487  0.8487  0.7096  0.7096  0.5548  0.5548  0.5260  0.5260
  0.5314  0.5314  0.2635  0.2784  0.2784  0.3265  0.3265  0.5025  0.4730  0.4730
  0.3405  0.3954  0.3782  0.3782  0.3853  0.3853

  free energy =  -0.143882422858E+04  energy without entropy=  -0.143876735929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3649(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0665
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2912: real time    2.2915
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3549: real time    2.3861

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3107509E-04  (-0.5336422E-04)
 number of electron     895.9999842 magnetization 
 augmentation part      199.5722416 magnetization 

  free energy =  -0.143882425965E+04  energy without entropy=  -0.143876721029E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2033: real time    0.2034
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.70296-17092.73373-17140.13570   -34.71636  -509.69553  -124.10032
  Hartree  2553.65434  2623.92285  2615.26431   -48.77053  -423.78655   -95.64452
  E(xc)   -3988.38642 -3991.39661 -3990.01962    -0.12572    -1.38770     1.19090
  Local    2342.78465  2171.65619  2219.21701    83.16283   936.10236   216.37526
  n-local -2666.97793 -2666.97793 -2666.97793     0.00000     0.00000     0.00000
  augment  1409.81519  1409.81519  1409.81519     0.00000     0.00000     0.00000
  Kinetic 10496.35131 10489.76077 10490.64191     4.86912     7.13689     0.49408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.09330   -31.58474   -37.82631     4.41934     8.36947    -1.68460
  in kB     -19.95631   -22.43648   -26.87023     3.13931     5.94532    -1.19667
  external pressure =      -23.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -4.28 kB
  Total+kin.    -0.608      -4.784      -7.434       4.043       5.416       1.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.82425965 eV

  energy  without entropy=    -1438.76721029  energy(sigma->0) =    -1438.80524320
 
 d Force = 0.5649501E+00[ 0.419E+00, 0.711E+00]  d Energy = 0.5645198E+00 0.430E-03
 d Force = 0.2450293E+02[ 0.220E+02, 0.270E+02]  d Ewald  = 0.2450182E+02 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.824260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.425572 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5239: real time    0.5993
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4618.69       4599.14

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time   15.5514: real time   15.8090


--------------------------------------- Iteration   3650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0642
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7437: real time    3.7440
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8697: real time    3.8970

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5074126E+00  (-0.4368886E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.5534210 magnetization 

  free energy =  -0.143933164116E+04  energy without entropy=  -0.143926383751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0656
    SETDIJ:  cpu time    0.0257: real time    0.0270
     EDDAV:  cpu time    3.6462: real time    3.6465
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8084

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7473227E-02  (-0.8108907E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.5499697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.1481  1.9373  1.9373  1.7207  1.7207  1.5646  1.5646  1.0821  1.0821  0.8441
  0.8441  0.9565  0.9565  0.8465  0.8465  0.8588  0.6318  0.6318  0.5215  0.5215
  0.5180  0.5180  0.5483  0.4550  0.4550  0.3394  0.3394  0.2852  0.2852  0.4043
  0.4043  0.2855  0.3429  0.3429  0.3731  0.3731  0.4340  0.4700

  free energy =  -0.143933911438E+04  energy without entropy=  -0.143927107649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0609
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3916: real time    3.3919
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5293: real time    3.5483

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2802515E-03  (-0.4408678E-03)
 number of electron     895.9999932 magnetization 
 augmentation part      199.5501828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.1594  2.0063  2.0063  1.8155  1.5837  1.5562  1.5562  1.1017  1.1017  0.8794
  0.8794  0.9282  0.9133  0.9133  0.8804  0.8804  0.6541  0.6541  0.4813  0.4813
  0.5153  0.5153  0.5243  0.5243  0.4460  0.4460  0.2831  0.2831  0.3442  0.3442
  0.2816  0.5019  0.3404  0.3404  0.3714  0.3714  0.4546  0.4546  0.4170

  free energy =  -0.143933939464E+04  energy without entropy=  -0.143927160931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3650(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0650
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1349: real time    2.1352
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2080: real time    2.2284

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1981803E-04  (-0.4284499E-04)
 number of electron     895.9999932 magnetization 
 augmentation part      199.5501828 magnetization 

  free energy =  -0.143933941445E+04  energy without entropy=  -0.143927164013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.77798-17089.48499-17145.26186   -48.56518  -519.72473  -118.64231
  Hartree  2534.99911  2623.75565  2611.01737   -56.03100  -433.20487   -92.01840
  E(xc)   -3987.90644 -3990.92821 -3989.35740     0.09109    -1.18976     1.40634
  Local    2381.88551  2166.95221  2226.48942   104.01234   956.00579   206.95022
  n-local -2665.24973 -2665.24973 -2665.24973     0.00000     0.00000     0.00000
  augment  1410.04778  1410.04778  1410.04778     0.00000     0.00000     0.00000
  Kinetic 10493.95450 10487.39881 10488.45186     4.37114     6.50942     0.59594
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.67874   -33.13995   -39.49405     3.87839     8.39584    -1.70820
  in kB     -21.08254   -23.54124   -28.05492     2.75504     5.96405    -1.21343
  external pressure =      -24.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -5.42 kB
  Total+kin.    -1.854      -5.674      -8.746       3.690       5.551       1.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.33941445 eV

  energy  without entropy=    -1439.27164013  energy(sigma->0) =    -1439.31682301
 
 d Force = 0.5158495E+00[ 0.369E+00, 0.662E+00]  d Energy = 0.5151548E+00 0.695E-03
 d Force = 0.2395358E+02[ 0.214E+02, 0.265E+02]  d Ewald  = 0.2395256E+02 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9935
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.339414  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.940727 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5191: real time    0.5763
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4618.97       4597.73

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.980 BETA=-0.984
     LOOP+:  cpu time   15.3069: real time   15.5368


--------------------------------------- Iteration   3651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0619
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7547: real time    3.7551
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9078

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4519284E+00  (-0.3899589E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.5363844 magnetization 

  free energy =  -0.143979132302E+04  energy without entropy=  -0.143970993958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0658
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6118: real time    3.6122
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7411: real time    3.7715

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6633650E-02  (-0.7231357E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.5291633 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.1741  2.1741  1.8241  1.8241  1.5715  1.4669  1.4669  1.3525  1.0896  1.0896
  0.8095  0.8095  0.8566  0.6225  0.6225  0.6300  0.6300  0.5527  0.5527  0.4988
  0.4988  0.2609  0.2609  0.2562  0.4410  0.4410  0.5105  0.5105  0.3644  0.3644
  0.3397  0.3397  0.3877  0.3877  0.4371  0.4371

  free energy =  -0.143979795667E+04  energy without entropy=  -0.143971665509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0670
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.4175: real time    3.4178
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5553: real time    3.5799

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2827959E-03  (-0.4167351E-03)
 number of electron     895.9999998 magnetization 
 augmentation part      199.5296943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.2025  2.2025  1.9062  1.9062  1.6438  1.4963  1.4963  1.2313  1.2313  0.9991
  0.9991  0.8241  0.8241  0.6118  0.6118  0.6706  0.6706  0.5557  0.5557  0.4694
  0.4694  0.2596  0.2596  0.4607  0.4607  0.2680  0.5164  0.5164  0.4920  0.3706
  0.3706  0.3306  0.3306  0.4358  0.4358  0.3847  0.3847

  free energy =  -0.143979823946E+04  energy without entropy=  -0.143971699344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3651(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0655
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1036: real time    2.1038
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1741: real time    2.1977

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2637496E-04  (-0.4486160E-04)
 number of electron     895.9999998 magnetization 
 augmentation part      199.5296943 magnetization 

  free energy =  -0.143979826584E+04  energy without entropy=  -0.143971685593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.08296-17086.08229-17150.48195   -62.28680  -528.32731  -114.43911
  Hartree  2517.06134  2623.89584  2606.73504   -63.45126  -441.45110   -89.15865
  E(xc)   -3987.46512 -3990.50740 -3988.74229     0.30488    -1.00331     1.59760
  Local    2419.64703  2161.85471  2234.10501   125.01223   973.31587   199.59143
  n-local -2663.66293 -2663.66293 -2663.66293     0.00000     0.00000     0.00000
  augment  1410.25851  1410.25851  1410.25851     0.00000     0.00000     0.00000
  Kinetic 10491.79385 10485.39916 10486.41976     3.84502     5.78061     0.61803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.08175   -34.47587   -41.00033     3.42407     8.31476    -1.79069
  in kB     -22.07918   -24.49022   -29.12492     2.43231     5.90646    -1.27203
  external pressure =      -25.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -6.44 kB
  Total+kin.    -2.958      -6.429      -9.943       3.405       5.597       1.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.79826584 eV

  energy  without entropy=    -1439.71685593  energy(sigma->0) =    -1439.77112920
 
 d Force = 0.4594841E+00[ 0.313E+00, 0.606E+00]  d Energy = 0.4588514E+00 0.633E-03
 d Force = 0.2312356E+02[ 0.206E+02, 0.257E+02]  d Ewald  = 0.2312261E+02 0.949E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.798266  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.399578 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5234: real time    0.5842
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4619.11       4597.03

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.982 BETA=-0.985
     LOOP+:  cpu time   15.2865: real time   15.5274


--------------------------------------- Iteration   3652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0646
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7299: real time    3.7302
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8581: real time    3.8854

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3904174E+00  (-0.4527974E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5159862 magnetization 

  free energy =  -0.144018865688E+04  energy without entropy=  -0.144009131808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0772
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6579: real time    3.6582
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8287

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6776902E-02  (-0.7369873E-02)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5122579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.2227  2.1041  1.9465  1.8182  1.8182  1.5714  1.5714  1.3088  1.3088  0.9882
  0.9882  0.8231  0.8231  0.6270  0.6270  0.7498  0.7498  0.7294  0.5156  0.5156
  0.5007  0.5007  0.2538  0.2538  0.5303  0.5303  0.4439  0.4439  0.2736  0.3591
  0.3591  0.4700  0.4322  0.4322  0.3946  0.3946  0.3894  0.3643  0.3280

  free energy =  -0.144019543379E+04  energy without entropy=  -0.144009836043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0636
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4122: real time    3.4125
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5431: real time    3.5722

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2822902E-03  (-0.3871049E-03)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5121978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.3218  2.0022  2.0022  1.7630  1.4356  1.4356  1.3708  1.1538  1.0004  1.0004
  0.8643  0.8643  0.6777  0.6777  0.7616  0.4909  0.4909  0.6075  0.5696  0.5696
  0.3919  0.3919  0.4573  0.4573  0.2793  0.2793  0.2931  0.4400  0.4400  0.4014
  0.4014  0.3515  0.3831  0.3831  0.3897

  free energy =  -0.144019571608E+04  energy without entropy=  -0.144009856190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3652(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0648
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1033: real time    2.1035
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1763: real time    2.1965

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2283319E-04  (-0.4034189E-04)
 number of electron     896.0000091 magnetization 
 augmentation part      199.5121978 magnetization 

  free energy =  -0.144019573891E+04  energy without entropy=  -0.144009871229E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5709: real time    0.5711
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.48903-17082.67668-17155.51627   -75.75911  -535.57594  -111.46987
  Hartree  2499.62458  2624.18822  2602.36217   -70.71378  -448.73065   -87.39938
  E(xc)   -3987.06797 -3990.14213 -3988.18802     0.50974    -0.82800     1.76337
  Local    2456.19756  2156.66120  2241.85154   145.67713   988.30545   194.63708
  n-local -2662.24040 -2662.24040 -2662.24040     0.00000     0.00000     0.00000
  augment  1410.44408  1410.44408  1410.44408     0.00000     0.00000     0.00000
  Kinetic 10489.83878 10483.77104 10484.56077     3.34508     4.95693     0.57883
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.32387   -35.62615   -42.35760     3.05905     8.12779    -1.88997
  in kB     -22.96153   -25.30733   -30.08907     2.17302     5.77364    -1.34256
  external pressure =      -26.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -7.35 kB
  Total+kin.    -3.933      -7.075     -11.029       3.188       5.553       1.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.19573891 eV

  energy  without entropy=    -1440.09871229  energy(sigma->0) =    -1440.16339670
 
 d Force = 0.3977878E+00[ 0.252E+00, 0.544E+00]  d Energy = 0.3974731E+00 0.315E-03
 d Force = 0.2203590E+02[ 0.195E+02, 0.246E+02]  d Ewald  = 0.2203500E+02 0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.195739  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.797051 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5312: real time    0.5909
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4623.33       4595.77

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time   15.3362: real time   15.5753


--------------------------------------- Iteration   3653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7391: real time    3.7395
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8659: real time    3.8914

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3249290E+00  (-0.3677194E-02)
 number of electron     896.0000229 magnetization 
 augmentation part      199.5015134 magnetization 

  free energy =  -0.144052064511E+04  energy without entropy=  -0.144040639392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6693: real time    3.6697
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8080: real time    3.8315

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6915790E-02  (-0.7544185E-02)
 number of electron     896.0000228 magnetization 
 augmentation part      199.4933536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.3020  2.0645  2.0645  1.7706  1.5956  1.5956  1.2925  1.1955  1.0305  1.0305
  0.8840  0.8840  0.7309  0.7309  0.8082  0.7055  0.5170  0.5170  0.4389  0.4389
  0.3913  0.3913  0.5361  0.5361  0.5567  0.2832  0.2832  0.4471  0.4471  0.2927
  0.4557  0.3968  0.3968  0.3790  0.3790  0.4207  0.3554

  free energy =  -0.144052756090E+04  energy without entropy=  -0.144041330000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0695
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3692: real time    3.3696
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5090: real time    3.5339

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2923382E-03  (-0.3958400E-03)
 number of electron     896.0000229 magnetization 
 augmentation part      199.4948597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.3758  2.0893  2.0893  1.7555  1.5762  1.5762  1.3503  1.2732  1.0301  1.0301
  0.8815  0.8815  0.7560  0.7560  0.7944  0.5894  0.5894  0.6916  0.4548  0.4548
  0.5736  0.5736  0.4027  0.4027  0.2646  0.2646  0.4271  0.4271  0.4680  0.4680
  0.2973  0.3944  0.3944  0.4604  0.3752  0.3752  0.4132  0.3586

  free energy =  -0.144052785324E+04  energy without entropy=  -0.144041368538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3653(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0627
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.1318: real time    2.1321
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2047: real time    2.2231

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2450199E-04  (-0.3957185E-04)
 number of electron     896.0000229 magnetization 
 augmentation part      199.4948597 magnetization 

  free energy =  -0.144052787774E+04  energy without entropy=  -0.144041364764E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.87843-17079.40104-17160.12306   -88.88380  -541.55652  -109.69562
  Hartree  2483.29766  2624.60046  2598.27400   -78.00379  -455.10245   -86.56321
  E(xc)   -3986.73407 -3989.84283 -3987.71158     0.70409    -0.66978     1.90050
  Local    2490.75734  2151.57305  2249.14298   166.04664  1001.04818   191.85698
  n-local -2660.98069 -2660.98069 -2660.98069     0.00000     0.00000     0.00000
  augment  1410.56350  1410.56350  1410.56350     0.00000     0.00000     0.00000
  Kinetic 10488.09487 10482.49929 10482.88705     2.90292     4.08570     0.49887
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.51128   -36.61974   -43.57928     2.76606     7.80513    -2.00248
  in kB     -23.80502   -26.01313   -30.95690     1.96489     5.54444    -1.42248
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -8.17 kB
  Total+kin.    -4.854      -7.634     -12.012       3.030       5.398       1.286


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.52787774 eV

  energy  without entropy=    -1440.41364764  energy(sigma->0) =    -1440.48980104
 
 d Force = 0.3324476E+00[ 0.187E+00, 0.478E+00]  d Energy = 0.3321388E+00 0.309E-03
 d Force = 0.2072139E+02[ 0.181E+02, 0.233E+02]  d Ewald  = 0.2072053E+02 0.859E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.527878  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.129190 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5189: real time    0.5750
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4623.33       4594.50

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.3199: real time   15.5319


--------------------------------------- Iteration   3654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0677
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7116: real time    3.7119
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8404: real time    3.8696

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2568673E+00  (-0.3499434E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.4826749 magnetization 

  free energy =  -0.144078472052E+04  energy without entropy=  -0.144065304182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6830: real time    3.6833
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8136: real time    3.8410

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6968146E-02  (-0.7595448E-02)
 number of electron     896.0000365 magnetization 
 augmentation part      199.4790571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.2102  2.0408  2.0408  1.7145  1.4879  1.4879  1.0488  1.0488  0.9768  0.9768
  0.8215  0.8215  0.7967  0.7967  0.6843  0.5572  0.5572  0.6083  0.6083  0.4869
  0.4869  0.2334  0.2334  0.5002  0.5002  0.3170  0.3170  0.3971  0.3971  0.3971
  0.3971  0.3729  0.3729  0.4376  0.4376

  free energy =  -0.144079168867E+04  energy without entropy=  -0.144066051138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0640
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3229: real time    3.3232
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4548: real time    3.4809

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2749442E-03  (-0.4077413E-03)
 number of electron     896.0000365 magnetization 
 augmentation part      199.4803659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1812  2.1812  1.8804  1.8804  1.4732  1.4732  1.0897  1.0897  0.9831  0.9831
  0.8415  0.8415  0.7892  0.7892  0.5601  0.5601  0.6806  0.6182  0.6182  0.4933
  0.4933  0.2204  0.2204  0.5453  0.4540  0.4540  0.3345  0.3345  0.3719  0.3719
  0.4704  0.3339  0.3972  0.3972  0.3799  0.4083

  free energy =  -0.144079196361E+04  energy without entropy=  -0.144066054963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3654(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0853
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1193: real time    2.1195
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1971: real time    2.2329

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1377295E-04  (-0.4206929E-04)
 number of electron     896.0000365 magnetization 
 augmentation part      199.4803659 magnetization 

  free energy =  -0.144079197739E+04  energy without entropy=  -0.144066069692E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17301.14803-17076.36454-17164.09772  -101.58201  -546.36216  -109.06030
  Hartree  2467.71861  2625.23992  2594.39540   -85.07713  -460.47267   -86.75308
  E(xc)   -3986.45191 -3989.59976 -3987.30499     0.88630    -0.52955     2.01119
  Local    2523.67984  2146.64486  2255.86837   185.76553  1011.54757   191.34472
  n-local -2659.88950 -2659.88950 -2659.88950     0.00000     0.00000     0.00000
  augment  1410.66593  1410.66593  1410.66593     0.00000     0.00000     0.00000
  Kinetic 10486.61913 10481.62042 10481.43397     2.54993     3.19866     0.38221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.43739   -37.31413   -44.56001     2.54263     7.38183    -2.07526
  in kB     -24.46288   -26.50640   -31.65357     1.80618     5.24375    -1.47418
  external pressure =      -27.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -8.80 kB
  Total+kin.    -5.575      -8.009     -12.812       2.926       5.155       1.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.79197739 eV

  energy  without entropy=    -1440.66069692  energy(sigma->0) =    -1440.74821723
 
 d Force = 0.2647655E+00[ 0.120E+00, 0.409E+00]  d Energy = 0.2640996E+00 0.666E-03
 d Force = 0.1920869E+02[ 0.166E+02, 0.218E+02]  d Ewald  = 0.1920784E+02 0.855E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.791977  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.393290 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5285: real time    0.5879
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4626.56       4594.08

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.2510: real time   15.5078


--------------------------------------- Iteration   3655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0621
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7143: real time    3.7146
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8665

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1879363E+00  (-0.3737208E-02)
 number of electron     896.0000467 magnetization 
 augmentation part      199.4737841 magnetization 

  free energy =  -0.144097989994E+04  energy without entropy=  -0.144083309715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0812
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    3.6894: real time    3.6898
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8327: real time    3.8655

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6341058E-02  (-0.6920783E-02)
 number of electron     896.0000467 magnetization 
 augmentation part      199.4681702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.2154  2.2154  1.8841  1.8841  1.4051  1.4051  1.3127  1.3127  0.9392  0.9392
  0.8657  0.8657  0.7821  0.7821  0.6401  0.6401  0.6830  0.6239  0.6239  0.5174
  0.5174  0.5226  0.5226  0.2218  0.2598  0.2598  0.4973  0.4973  0.3231  0.3231
  0.4265  0.4265  0.3809  0.3809  0.4632  0.3627  0.3982  0.3982

  free energy =  -0.144098624100E+04  energy without entropy=  -0.144083958632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0670
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2951: real time    3.2955
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4325: real time    3.4569

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2804812E-03  (-0.3446267E-03)
 number of electron     896.0000467 magnetization 
 augmentation part      199.4690333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2259  2.2259  1.9051  1.9051  1.3986  1.3986  1.3285  1.3285  0.9499  0.9499
  0.9486  0.9486  0.7830  0.7830  0.6506  0.6506  0.7092  0.7092  0.6885  0.5607
  0.5607  0.4846  0.4846  0.2212  0.2741  0.2741  0.4616  0.4616  0.4895  0.4327
  0.4327  0.4597  0.3852  0.3852  0.3510  0.3510  0.4014  0.3685  0.3685

  free energy =  -0.144098652148E+04  energy without entropy=  -0.144083966553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3655(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0627
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.0627: real time    2.0629
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1287: real time    2.1530

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1694893E-04  (-0.3514989E-04)
 number of electron     896.0000467 magnetization 
 augmentation part      199.4690333 magnetization 

  free energy =  -0.144098653843E+04  energy without entropy=  -0.144083971698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.21420-17073.65190-17167.27488  -113.79248  -550.08710  -109.49560
  Hartree  2453.29607  2626.11036  2590.85783   -91.89745  -464.86424   -87.74168
  E(xc)   -3986.22571 -3989.41322 -3986.96707     1.05290    -0.41211     2.09477
  Local    2554.46939  2141.99306  2261.77970   204.71045  1019.88685   192.76738
  n-local -2659.02588 -2659.02588 -2659.02588     0.00000     0.00000     0.00000
  augment  1410.74195  1410.74195  1410.74195     0.00000     0.00000     0.00000
  Kinetic 10485.44302 10481.11728 10480.19476     2.29621     2.35092     0.24303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.14683   -37.75983   -45.32506     2.36963     6.87433    -2.13209
  in kB     -24.96684   -26.82301   -32.19703     1.68328     4.88323    -1.51455
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -9.27 kB
  Total+kin.    -6.129      -8.234     -13.447       2.864       4.837       1.145


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.98653843 eV

  energy  without entropy=    -1440.83971698  energy(sigma->0) =    -1440.93759795
 
 d Force = 0.1954343E+00[ 0.516E-01, 0.339E+00]  d Energy = 0.1945610E+00 0.873E-03
 d Force = 0.1753143E+02[ 0.149E+02, 0.202E+02]  d Ewald  = 0.1753058E+02 0.856E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.986538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.587851 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5307: real time    0.6113
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4626.42       4592.53

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.1862: real time   15.4402


--------------------------------------- Iteration   3656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0617
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6969: real time    3.6972
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8252: real time    3.8501

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1163884E+00  (-0.4787220E-02)
 number of electron     896.0000453 magnetization 
 augmentation part      199.4649782 magnetization 

  free energy =  -0.144110290986E+04  energy without entropy=  -0.144094322444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6506: real time    3.6509
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8150

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7922407E-02  (-0.8485266E-02)
 number of electron     896.0000453 magnetization 
 augmentation part      199.4632462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2965  2.2965  1.7457  1.7457  1.4276  1.4276  1.3222  1.1694  1.1694  0.8992
  0.8992  0.9341  0.5544  0.5544  0.6309  0.6309  0.6529  0.6529  0.5113  0.5113
  0.4907  0.4907  0.4462  0.4462  0.2459  0.3545  0.3545  0.2755  0.3386  0.3386
  0.3227  0.4282  0.4282  0.4214  0.4630  0.4476

  free energy =  -0.144111083226E+04  energy without entropy=  -0.144095154369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0695
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3711: real time    3.3714
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5014: real time    3.5366

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3013777E-03  (-0.4564880E-03)
 number of electron     896.0000453 magnetization 
 augmentation part      199.4629502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.3038  2.3038  1.7381  1.7381  1.4370  1.4370  1.3694  1.1736  1.1736  0.9093
  0.9093  0.9455  0.6478  0.6478  0.5356  0.5356  0.6079  0.6079  0.5206  0.5206
  0.2554  0.2554  0.4818  0.4818  0.4188  0.4188  0.3243  0.3243  0.5353  0.4599
  0.4599  0.3192  0.3342  0.4343  0.4343  0.4585  0.3954

  free energy =  -0.144111113364E+04  energy without entropy=  -0.144095161611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3656(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0649
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1733: real time    2.1735
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2459: real time    2.2666

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2411933E-04  (-0.4762562E-04)
 number of electron     896.0000453 magnetization 
 augmentation part      199.4629502 magnetization 

  free energy =  -0.144111115776E+04  energy without entropy=  -0.144095174654E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.01246-17071.32242-17169.52924  -125.46734  -552.82115  -110.92136
  Hartree  2440.19347  2627.35071  2588.03242   -98.41488  -468.31673   -89.70751
  E(xc)   -3986.04192 -3989.26375 -3986.68603     1.20042    -0.31637     2.15313
  Local    2583.08206  2137.70799  2266.52104   222.75978  1026.19311   196.26019
  n-local -2658.38172 -2658.38172 -2658.38172     0.00000     0.00000     0.00000
  augment  1410.85098  1410.85098  1410.85098     0.00000     0.00000     0.00000
  Kinetic 10484.60113 10480.95686 10479.18594     2.13734     1.57614     0.09528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.33994   -37.73282   -45.63809     2.21533     6.31499    -2.12027
  in kB     -25.10402   -26.80382   -32.41939     1.57368     4.48591    -1.50615
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -9.40 kB
  Total+kin.    -6.304      -8.150     -13.746       2.817       4.465       1.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.11115776 eV

  energy  without entropy=    -1440.95174654  energy(sigma->0) =    -1441.05802069
 
 d Force = 0.1250874E+00[-0.181E-01, 0.268E+00]  d Energy = 0.1246193E+00 0.468E-03
 d Force = 0.1572392E+02[ 0.131E+02, 0.183E+02]  d Ewald  = 0.1572305E+02 0.873E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.111158  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.712470 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5208: real time    0.5761
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4628.67       4596.05

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3104: real time   15.5411


--------------------------------------- Iteration   3657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0613
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7255: real time    3.7259
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8529: real time    3.8770

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4648773E-01  (-0.5473526E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.4649412 magnetization 

  free energy =  -0.144115762137E+04  energy without entropy=  -0.144098947313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6648: real time    3.6652
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8224

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8453844E-02  (-0.9080193E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.4586337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.3464  2.3464  1.7082  1.7082  1.5566  1.4652  1.4652  1.0892  1.0892  0.9837
  0.9837  0.9754  0.8321  0.8321  0.5823  0.5823  0.6026  0.6026  0.5279  0.5279
  0.6152  0.6152  0.2065  0.4536  0.4536  0.3309  0.3309  0.3069  0.3069  0.4814
  0.4814  0.3219  0.4430  0.4430  0.4418  0.4418  0.4170  0.4170  0.3499

  free energy =  -0.144116607521E+04  energy without entropy=  -0.144099791542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0668
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3841: real time    3.3845
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5216: real time    3.5451

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3363072E-03  (-0.4664907E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.4598333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2757  2.2757  1.6974  1.6974  1.6161  1.6161  1.2555  1.2555  0.9369  0.9369
  0.8813  0.8813  0.6046  0.6046  0.6518  0.6518  0.6675  0.6675  0.5162  0.5162
  0.2065  0.4683  0.4683  0.3184  0.3184  0.3517  0.3517  0.4012  0.4012  0.3800
  0.3800  0.4440  0.4440  0.4892  0.4505

  free energy =  -0.144116641152E+04  energy without entropy=  -0.144099817084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3657(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0769
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2930: real time    2.2932
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3713: real time    2.3976

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2436394E-04  (-0.5555526E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.4598333 magnetization 

  free energy =  -0.144116643588E+04  energy without entropy=  -0.144099825870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.50427-17069.40824-17170.77022  -136.57006  -554.64632  -113.24864
  Hartree  2428.06136  2628.73025  2585.80107  -104.69552  -470.92373   -92.63170
  E(xc)   -3985.93127 -3989.17787 -3986.48744     1.32736    -0.25224     2.18488
  Local    2609.60196  2133.87253  2269.91722   239.94064  1030.58982   201.71722
  n-local -2657.91664 -2657.91664 -2657.91664     0.00000     0.00000     0.00000
  augment  1410.90153  1410.90153  1410.90153     0.00000     0.00000     0.00000
  Kinetic 10484.08014 10481.06070 10478.38802     2.06174     0.92961    -0.05415
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.33867   -37.56921   -45.79793     2.06415     5.69715    -2.03239
  in kB     -25.10311   -26.68760   -32.53294     1.46629     4.04702    -1.44372
  external pressure =      -28.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -9.42 kB
  Total+kin.    -6.330      -7.996     -13.922       2.772       4.035       1.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.16643588 eV

  energy  without entropy=    -1440.99825870  energy(sigma->0) =    -1441.11037682
 
 d Force = 0.5543347E-01[-0.866E-01, 0.198E+00]  d Energy = 0.5527812E-01 0.155E-03
 d Force = 0.1381986E+02[ 0.112E+02, 0.164E+02]  d Ewald  = 0.1381896E+02 0.902E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.166436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.767748 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5276: real time    0.5905
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4634.02       4598.30

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4912: real time   15.7154


--------------------------------------- Iteration   3658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0628
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7448: real time    3.7451
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    3.8975

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2218333E-01  (-0.5745147E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.4585945 magnetization 

  free energy =  -0.144114422819E+04  energy without entropy=  -0.144097145708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6375: real time    3.6378
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7750: real time    3.7978

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8807359E-02  (-0.9496102E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.4542231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.2914  2.2914  1.9153  1.6820  1.6820  1.7054  1.2428  1.2428  1.1964  1.1964
  0.8684  0.8684  0.7328  0.7328  0.5821  0.5821  0.5711  0.5711  0.6114  0.6114
  0.6439  0.4905  0.4905  0.2434  0.3373  0.3373  0.3983  0.3983  0.3160  0.3160
  0.4504  0.4504  0.3768  0.3768  0.4615  0.4615  0.4102

  free energy =  -0.144115303555E+04  energy without entropy=  -0.144098042390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0659
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5356: real time    3.5360
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6759: real time    3.6972

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3801305E-03  (-0.5295399E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.4559927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8183
  2.3083  2.3083  2.0073  1.6882  1.6882  1.6664  1.3894  1.3894  1.1584  1.1584
  0.8921  0.8921  0.7348  0.7348  0.5996  0.5996  0.6718  0.6718  0.5877  0.5877
  0.5558  0.5558  0.4774  0.4774  0.2499  0.3390  0.3390  0.3085  0.3085  0.3823
  0.3823  0.3975  0.3975  0.4286  0.4286  0.4149  0.4584  0.4584

  free energy =  -0.144115341568E+04  energy without entropy=  -0.144098082885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3658(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0619
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2688: real time    2.2690
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3322: real time    2.3593

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.7048642E-05  (-0.6177265E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.4559927 magnetization 

  free energy =  -0.144115342273E+04  energy without entropy=  -0.144098089714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.67740-17067.91854-17170.94239  -147.07224  -555.63461  -116.37989
  Hartree  2417.15758  2629.96418  2583.50627  -110.74027  -472.71483   -96.19503
  E(xc)   -3985.90582 -3989.15719 -3986.37797     1.42987    -0.21510     2.18698
  Local    2633.60145  2130.69894  2272.42479   256.19912  1033.24147   208.67044
  n-local -2657.66810 -2657.66810 -2657.66810     0.00000     0.00000     0.00000
  augment  1410.87126  1410.87126  1410.87126     0.00000     0.00000     0.00000
  Kinetic 10483.90143 10481.41054 10477.83108     2.05946     0.40308    -0.18805
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.35108   -37.43040   -45.98654     1.87595     5.08002    -1.90554
  in kB     -25.11193   -26.58899   -32.66692     1.33259     3.60864    -1.35362
  external pressure =      -28.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.45 kB
  Total+kin.    -6.356      -7.883     -14.101       2.699       3.588       1.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.15342273 eV

  energy  without entropy=    -1440.98089714  energy(sigma->0) =    -1441.09591420
 
 d Force =-0.1284081E-01[-0.155E+00, 0.129E+00]  d Energy =-0.1301315E-01 0.172E-03
 d Force = 0.1185616E+02[ 0.926E+01, 0.145E+02]  d Ewald  = 0.1185528E+02 0.885E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.153423  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.754735 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5183: real time    0.6001
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36885.94 KBytes
  max/ min on nodes  :       4639.22       4597.17

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5947: real time   15.8434


--------------------------------------- Iteration   3659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7044: real time    3.7048
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8306: real time    3.8560

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8696220E-01  (-0.4526275E-02)
 number of electron     895.9999847 magnetization 
 augmentation part      199.4570430 magnetization 

  free energy =  -0.144106645349E+04  energy without entropy=  -0.144089436519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0662
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6725: real time    3.6728
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8087: real time    3.8330

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7488199E-02  (-0.8145047E-02)
 number of electron     895.9999847 magnetization 
 augmentation part      199.4570842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8307
  2.2374  2.2374  2.2364  1.7348  1.4640  1.4640  1.4538  1.4538  1.2117  0.9907
  0.7550  0.7550  0.8631  0.7452  0.7452  0.5416  0.5416  0.6120  0.6120  0.4261
  0.4261  0.2698  0.3536  0.3536  0.4917  0.4917  0.4056  0.4056  0.5018  0.3120
  0.3756  0.3756  0.3704  0.4312  0.4312

  free energy =  -0.144107394169E+04  energy without entropy=  -0.144090185395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0708
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4286: real time    3.4289
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5647: real time    3.5928

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2569191E-03  (-0.4641524E-03)
 number of electron     895.9999847 magnetization 
 augmentation part      199.4565534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8246
  2.2637  2.2637  1.9866  1.6395  1.6395  1.6303  1.5105  1.5105  1.0235  0.9797
  0.9797  0.8319  0.8319  0.7279  0.7279  0.5549  0.5549  0.6077  0.6077  0.4336
  0.4336  0.4994  0.4994  0.4215  0.4215  0.2570  0.3728  0.3728  0.3632  0.3632
  0.3131  0.3650  0.3650  0.4653  0.4328  0.4328

  free energy =  -0.144107419860E+04  energy without entropy=  -0.144090213382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3659(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0625
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1789: real time    2.1791
       DOS:  cpu time    0.0019: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    2.2413: real time    2.2714

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1488659E-04  (-0.5205861E-04)
 number of electron     895.9999847 magnetization 
 augmentation part      199.4565534 magnetization 

  free energy =  -0.144107421349E+04  energy without entropy=  -0.144090216433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17373.54741-17066.84089-17170.02005  -156.95145  -555.84650  -120.20972
  Hartree  2407.45271  2631.08690  2581.76368  -116.47179  -473.63729  -100.51447
  E(xc)   -3985.94762 -3989.17751 -3986.33526     1.51136    -0.20346     2.16199
  Local    2655.29661  2128.26191  2273.49013   271.52044  1034.13541   217.14576
  n-local -2657.60222 -2657.60222 -2657.60222     0.00000     0.00000     0.00000
  augment  1410.81176  1410.81176  1410.81176     0.00000     0.00000     0.00000
  Kinetic 10484.10567 10481.97572 10477.54691     2.08408     0.02212    -0.30470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.06197   -37.11581   -45.97652     1.69263     4.47028    -1.72114
  in kB     -24.90656   -26.36552   -32.65980     1.20237     3.17550    -1.22262
  external pressure =      -27.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.32 kB
  Total+kin.    -6.162      -7.667     -14.123       2.622       3.129       1.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.07421349 eV

  energy  without entropy=    -1440.90216433  energy(sigma->0) =    -1441.01686377
 
 d Force =-0.7888288E-01[-0.220E+00, 0.619E-01]  d Energy =-0.7920924E-01 0.326E-03
 d Force = 0.9870833E+01[ 0.729E+01, 0.125E+02]  d Ewald  = 0.9869947E+01 0.886E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.074213  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.675526 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5129: real time    0.5791
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36885.80 KBytes
  max/ min on nodes  :       4643.58       4593.38

    ORTHCH:  cpu time    0.2526: real time    0.2526
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3616: real time   15.6022


--------------------------------------- Iteration   3660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0613
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7025: real time    3.7030
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.8568

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1507082E+00  (-0.4809209E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.4610913 magnetization 

  free energy =  -0.144092349039E+04  energy without entropy=  -0.144075655330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0648
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6597: real time    3.6602
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8215

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8286550E-02  (-0.8914739E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.4583052 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.2559  2.2559  2.0197  1.7369  1.7369  1.5437  1.4988  1.4988  1.1138  0.9811
  0.9811  0.8567  0.8567  0.7553  0.7553  0.6144  0.6144  0.6109  0.6109  0.4582
  0.4582  0.4862  0.4862  0.2532  0.4746  0.4746  0.2983  0.2983  0.4117  0.4117
  0.3573  0.3573  0.3411  0.4420  0.4420  0.4351  0.4241  0.4241

  free energy =  -0.144093177694E+04  energy without entropy=  -0.144076474709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0607
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3699: real time    3.3704
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5102: real time    3.5281

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3291827E-03  (-0.4807546E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.4594668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  2.2851  2.2851  2.0172  1.7509  1.7509  1.5950  1.4850  1.4850  1.1344  0.8844
  0.8844  0.9767  0.9767  0.7670  0.7670  0.6275  0.6275  0.6439  0.6439  0.5224
  0.5224  0.4621  0.4621  0.2530  0.3222  0.3222  0.2980  0.2980  0.4266  0.4266
  0.3897  0.3897  0.3660  0.4716  0.4716  0.4761  0.4554  0.4554  0.4163

  free energy =  -0.144093210612E+04  energy without entropy=  -0.144076524797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3660(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0781
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1483: real time    2.1485
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2279: real time    2.2540

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1377465E-04  (-0.4634493E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.4594668 magnetization 

  free energy =  -0.144093211990E+04  energy without entropy=  -0.144076522884E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.15623-17066.14340-17168.00717  -166.19054  -555.32889  -124.62782
  Hartree  2398.89481  2632.68431  2580.80284  -121.98833  -473.85007  -105.44440
  E(xc)   -3986.05263 -3989.23527 -3986.36028     1.56999    -0.22105     2.11216
  Local    2674.84158  2126.01465  2272.99973   285.97023  1033.49976   226.91472
  n-local -2657.73772 -2657.73772 -2657.73772     0.00000     0.00000     0.00000
  augment  1410.73446  1410.73446  1410.73446     0.00000     0.00000     0.00000
  Kinetic 10484.63342 10482.71539 10477.52584     2.11173    -0.22391    -0.39509
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.47378   -36.59906   -45.67378     1.47307     3.87583    -1.44043
  in kB     -24.48873   -25.99844   -32.44474     1.04641     2.75323    -1.02322
  external pressure =      -27.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -9.00 kB
  Total+kin.    -5.751      -7.326     -13.920       2.509       2.661       1.279


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.93211990 eV

  energy  without entropy=    -1440.76522884  energy(sigma->0) =    -1440.87648954
 
 d Force =-0.1415789E+00[-0.282E+00,-0.120E-02]  d Energy =-0.1420936E+00 0.515E-03
 d Force = 0.7898978E+01[ 0.535E+01, 0.105E+02]  d Ewald  = 0.7898124E+01 0.854E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0943


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.932120  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.533432 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5328: real time    0.5870
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36883.55 KBytes
  max/ min on nodes  :       4644.42       4589.86

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3084: real time   15.5143


--------------------------------------- Iteration   3661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0603
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7033: real time    3.7046
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8335: real time    3.8582

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2086813E+00  (-0.4688493E-02)
 number of electron     895.9999545 magnetization 
 augmentation part      199.4654824 magnetization 

  free energy =  -0.144072342478E+04  energy without entropy=  -0.144056620944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6558: real time    3.6561
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8224

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8054272E-02  (-0.8622531E-02)
 number of electron     895.9999545 magnetization 
 augmentation part      199.4666265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2992  1.9420  1.8244  1.8244  1.7974  1.7974  1.1755  1.1054  1.1054  0.9022
  0.9022  0.6937  0.6937  0.7905  0.7905  0.7228  0.5896  0.5896  0.4692  0.4692
  0.2611  0.3310  0.3310  0.3013  0.3013  0.4411  0.4411  0.4558  0.4558  0.3989
  0.3989  0.4218  0.4218  0.4766  0.4766  0.4556

  free energy =  -0.144073147906E+04  energy without entropy=  -0.144057420449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0781
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4473: real time    3.4476
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5878: real time    3.6201

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3154731E-03  (-0.4639687E-03)
 number of electron     895.9999545 magnetization 
 augmentation part      199.4655240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.3139  1.9240  1.8050  1.8050  1.7276  1.7276  1.5915  1.0969  1.0969  0.7259
  0.7259  0.9272  0.7503  0.7503  0.7839  0.7839  0.5885  0.5885  0.4357  0.4357
  0.5826  0.5826  0.2609  0.3372  0.3372  0.2969  0.4063  0.4063  0.3208  0.3789
  0.3789  0.4677  0.4677  0.4167  0.4653  0.4653  0.4743

  free energy =  -0.144073179453E+04  energy without entropy=  -0.144057459070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3661(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1494: real time    2.1497
       DOS:  cpu time    0.0019: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    2.2196: real time    2.2476

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1273063E-04  (-0.4805715E-04)
 number of electron     895.9999545 magnetization 
 augmentation part      199.4655240 magnetization 

  free energy =  -0.144073180726E+04  energy without entropy=  -0.144057449801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17393.57328-17065.77689-17164.92966  -174.77601  -554.11411  -129.51874
  Hartree  2391.53005  2634.53064  2580.33926  -127.17905  -473.46713  -111.00049
  E(xc)   -3986.21318 -3989.32030 -3986.43951     1.60624    -0.26578     2.03861
  Local    2692.26638  2124.10318  2271.21716   299.46799  1031.51128   237.87281
  n-local -2658.06818 -2658.06818 -2658.06818     0.00000     0.00000     0.00000
  augment  1410.66296  1410.66296  1410.66296     0.00000     0.00000     0.00000
  Kinetic 10485.47654 10483.60144 10477.75015     2.10927    -0.33301    -0.45853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.55019   -35.89863   -45.09932     1.22845     3.33124    -1.06634
  in kB     -23.83265   -25.50088   -32.03667     0.87264     2.36638    -0.75749
  external pressure =      -27.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -8.49 kB
  Total+kin.    -5.100      -6.869     -13.509       2.364       2.211       1.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.73180726 eV

  energy  without entropy=    -1440.57449801  energy(sigma->0) =    -1440.67937084
 
 d Force =-0.1999356E+00[-0.340E+00,-0.604E-01]  d Energy =-0.2003126E+00 0.377E-03
 d Force = 0.5973312E+01[ 0.346E+01, 0.849E+01]  d Ewald  = 0.5972509E+01 0.803E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.731807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.333120 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5242: real time    0.5846
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4645.97       4580.44

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.3755: real time   15.6305


--------------------------------------- Iteration   3662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0652
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7135: real time    3.7138
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8431: real time    3.8690

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2607122E+00  (-0.4254352E-02)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4762493 magnetization 

  free energy =  -0.144047108230E+04  energy without entropy=  -0.144032693536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0685
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6520: real time    3.6523
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8159

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7891003E-02  (-0.8442078E-02)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4761222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.3291  1.9215  1.8485  1.8485  1.7724  1.7724  1.3375  1.2530  1.2530  0.9273
  0.9273  0.8247  0.8247  0.8863  0.6954  0.6954  0.5799  0.5799  0.4648  0.4648
  0.6300  0.5758  0.5758  0.2640  0.2869  0.4306  0.4306  0.3766  0.3766  0.3256
  0.3256  0.4979  0.3511  0.4680  0.4259  0.4259  0.4112  0.4034  0.4034

  free energy =  -0.144047897330E+04  energy without entropy=  -0.144033493897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0716
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5119: real time    3.5123
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6522: real time    3.6791

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3319230E-03  (-0.4514911E-03)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4754905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.2068  1.9540  1.8713  1.8713  1.6158  1.4295  1.4295  1.1326  0.7395  0.7395
  0.9122  0.9122  0.7551  0.7229  0.7229  0.6034  0.6034  0.4611  0.4611  0.4776
  0.4776  0.5670  0.3188  0.3188  0.3071  0.3071  0.3930  0.3930  0.4237  0.4237
  0.4659  0.3496  0.3759  0.4256  0.4256

  free energy =  -0.144047930522E+04  energy without entropy=  -0.144033523202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3662(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1666: real time    2.1668
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2302: real time    2.2644

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3743416E-04  (-0.4523253E-04)
 number of electron     895.9999390 magnetization 
 augmentation part      199.4754905 magnetization 

  free energy =  -0.144047934266E+04  energy without entropy=  -0.144033528306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17401.89324-17065.67740-17160.83533  -182.69766  -552.22135  -134.76550
  Hartree  2385.21534  2636.72471  2580.52412  -132.03591  -472.53731  -116.96132
  E(xc)   -3986.42212 -3989.42554 -3986.56524     1.62449    -0.33321     1.93760
  Local    2707.75318  2122.35269  2268.05671   312.03231  1028.26333   249.63933
  n-local -2658.64298 -2658.64298 -2658.64298     0.00000     0.00000     0.00000
  augment  1410.59751  1410.59751  1410.59751     0.00000     0.00000     0.00000
  Kinetic 10486.60890 10484.65137 10478.24384     2.04553    -0.33377    -0.47882
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.41488   -35.05111   -44.25285     0.96876     2.83769    -0.62872
  in kB     -23.02618   -24.89884   -31.43538     0.68817     2.01578    -0.44661
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.84 kB
  Total+kin.    -4.299      -6.320     -12.888       2.190       1.777       1.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.47934266 eV

  energy  without entropy=    -1440.33528306  energy(sigma->0) =    -1440.43132279
 
 d Force =-0.2523939E+00[-0.391E+00,-0.114E+00]  d Energy =-0.2524646E+00 0.707E-04
 d Force = 0.4126911E+01[ 0.165E+01, 0.660E+01]  d Ewald  = 0.4126152E+01 0.759E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.479343  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.080655 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5167: real time    0.5725
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4646.53       4580.58

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.4582: real time   15.6980


--------------------------------------- Iteration   3663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0712
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7372: real time    3.7375
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0594: real time    0.0606
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.9014

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3046222E+00  (-0.3202866E-02)
 number of electron     895.9999210 magnetization 
 augmentation part      199.4878268 magnetization 

  free energy =  -0.144017468299E+04  energy without entropy=  -0.144004628933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0792
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6556: real time    3.6560
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8290

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6965182E-02  (-0.7532541E-02)
 number of electron     895.9999210 magnetization 
 augmentation part      199.4868051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.1780  1.9324  1.8584  1.8584  1.6782  1.5140  1.5140  1.2225  0.9870  0.9870
  0.7303  0.7303  0.8726  0.7349  0.7349  0.6305  0.6305  0.5000  0.5000  0.5730
  0.5730  0.5930  0.2934  0.3518  0.3518  0.3184  0.3184  0.3199  0.4020  0.4020
  0.4018  0.4018  0.3654  0.4710  0.4710  0.4391  0.4391

  free energy =  -0.144018164817E+04  energy without entropy=  -0.144005327562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0721
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4382: real time    3.4386
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6061

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2194054E-03  (-0.4101959E-03)
 number of electron     895.9999210 magnetization 
 augmentation part      199.4861498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1919  1.9377  1.8877  1.8877  1.6792  1.5215  1.5215  1.2219  0.9940  0.9940
  0.7189  0.7189  0.8681  0.8681  0.8388  0.6135  0.6135  0.5012  0.5012  0.6266
  0.6266  0.5999  0.4162  0.4162  0.2885  0.3524  0.3524  0.3159  0.3159  0.4434
  0.4434  0.4062  0.4062  0.4450  0.4450  0.4442  0.3634  0.3634

  free energy =  -0.144018186757E+04  energy without entropy=  -0.144005339373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3663(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1410: real time    2.1412
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2137: real time    2.2374

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2582034E-04  (-0.4817860E-04)
 number of electron     895.9999210 magnetization 
 augmentation part      199.4861498 magnetization 

  free energy =  -0.144018189339E+04  energy without entropy=  -0.144005345470E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0427: real time    0.0427
    FORNL :  cpu time    0.5623: real time    0.5662
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17409.23186-17065.77140-17155.79122  -189.94759  -549.65813  -140.25216
  Hartree  2379.36335  2639.27123  2581.42821  -136.85509  -470.62858  -123.41678
  E(xc)   -3986.69101 -3989.55944 -3986.75032     1.62437    -0.42125     1.81296
  Local    2721.89304  2120.55546  2263.25650   324.02885  1023.32260   262.19203
  n-local -2659.37814 -2659.37814 -2659.37814     0.00000     0.00000     0.00000
  augment  1410.48096  1410.48096  1410.48096     0.00000     0.00000     0.00000
  Kinetic 10487.99409 10485.81895 10478.96682     1.88708    -0.23383    -0.47589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.20106   -34.21388   -43.41868     0.73762     2.38081    -0.13984
  in kB     -22.16393   -24.30411   -30.84282     0.52398     1.69123    -0.09934
  external pressure =      -25.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -7.16 kB
  Total+kin.    -3.443      -5.785     -12.263       2.014       1.351       1.904


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.18189339 eV

  energy  without entropy=    -1440.05345470  energy(sigma->0) =    -1440.13908050
 
 d Force =-0.2973838E+00[-0.435E+00,-0.160E+00]  d Energy =-0.2974493E+00 0.655E-04
 d Force = 0.2388825E+01[-0.405E-01, 0.482E+01]  d Ewald  = 0.2388150E+01 0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.181893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.783206 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5194: real time    0.5737
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4644.56       4576.08

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
     LOOP+:  cpu time   15.4034: real time   15.6546


--------------------------------------- Iteration   3664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0685
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7620: real time    3.7624
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9194

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3404271E+00  (-0.3292760E-02)
 number of electron     895.9999062 magnetization 
 augmentation part      199.4961710 magnetization 

  free energy =  -0.143984144045E+04  energy without entropy=  -0.143972936476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6924: real time    3.6928
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8226: real time    3.8570

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6814508E-02  (-0.7336380E-02)
 number of electron     895.9999062 magnetization 
 augmentation part      199.5002768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  1.9973  1.9160  1.9160  1.8710  1.5035  1.5035  1.2319  1.2319  1.2385  0.8514
  0.8514  0.7729  0.7729  0.6142  0.6142  0.5378  0.5378  0.4340  0.4340  0.5592
  0.5592  0.4731  0.4731  0.4894  0.4894  0.3223  0.3223  0.2779  0.3468  0.3468
  0.4026  0.4026  0.3845  0.3845  0.3654

  free energy =  -0.143984825495E+04  energy without entropy=  -0.143973640670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0687
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.2936: real time    3.2939
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4312: real time    3.4562

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2794763E-03  (-0.4305172E-03)
 number of electron     895.9999062 magnetization 
 augmentation part      199.4980937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.0290  1.9615  1.9615  1.7118  1.7118  1.4568  1.4568  1.2066  1.2066  0.8233
  0.8146  0.8146  0.7681  0.7681  0.6062  0.6062  0.5440  0.5440  0.4437  0.4437
  0.5186  0.5186  0.5006  0.5006  0.4319  0.4319  0.3008  0.3008  0.2740  0.3455
  0.3455  0.4066  0.4066  0.3644  0.3844  0.3844

  free energy =  -0.143984853443E+04  energy without entropy=  -0.143973656426E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3664(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1737: real time    2.1740
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2465: real time    2.2703

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1477779E-04  (-0.5435678E-04)
 number of electron     895.9999062 magnetization 
 augmentation part      199.4980937 magnetization 

  free energy =  -0.143984854921E+04  energy without entropy=  -0.143973670760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17415.72066-17065.97828-17149.88123  -196.51958  -546.42126  -145.86483
  Hartree  2375.05586  2641.70923  2582.08065  -141.36638  -468.42311  -130.20082
  E(xc)   -3987.00833 -3989.71456 -3986.98704     1.60895    -0.52518     1.66724
  Local    2733.71320  2119.12640  2257.97034   335.16671  1017.43788   275.26421
  n-local -2660.27048 -2660.27048 -2660.27048     0.00000     0.00000     0.00000
  augment  1410.31898  1410.31898  1410.31898     0.00000     0.00000     0.00000
  Kinetic 10489.57037 10487.06258 10479.86673     1.63589    -0.05609    -0.45001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.97254   -33.37761   -42.53353     0.52559     2.01224     0.41579
  in kB     -21.29124   -23.71006   -30.21404     0.37336     1.42941     0.29536
  external pressure =      -25.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.47 kB
  Total+kin.    -2.579      -5.256     -11.588       1.827       0.971       2.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.84854921 eV

  energy  without entropy=    -1439.73670760  energy(sigma->0) =    -1439.81126867
 
 d Force =-0.3332164E+00[-0.469E+00,-0.198E+00]  d Energy =-0.3333442E+00 0.128E-03
 d Force = 0.7860928E+00[-0.159E+01, 0.316E+01]  d Ewald  = 0.7854921E+00 0.601E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.848549  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.449862 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5212: real time    0.5769
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4645.41       4576.78

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time   15.3358: real time   15.5727


--------------------------------------- Iteration   3665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0646
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7549: real time    3.7552
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8832: real time    3.9091

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3663764E+00  (-0.3552540E-02)
 number of electron     895.9999041 magnetization 
 augmentation part      199.5098933 magnetization 

  free energy =  -0.143948215801E+04  energy without entropy=  -0.143938613393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0700
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7841: real time    3.8182

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6899557E-02  (-0.7521343E-02)
 number of electron     895.9999041 magnetization 
 augmentation part      199.5099462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  1.9785  1.9785  1.9835  1.7690  1.7690  1.5469  1.5469  1.1795  1.1795  0.9905
  0.9905  0.7728  0.7728  0.6327  0.6327  0.6844  0.6844  0.5524  0.5524  0.5000
  0.5000  0.4010  0.4010  0.5190  0.4697  0.4697  0.2803  0.2803  0.3220  0.3220
  0.3399  0.3399  0.4531  0.4531  0.4012  0.4012  0.3827  0.3742

  free energy =  -0.143948905756E+04  energy without entropy=  -0.143939282839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3962: real time    3.3966
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5254: real time    3.5601

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3034088E-03  (-0.4276113E-03)
 number of electron     895.9999041 magnetization 
 augmentation part      199.5109283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.0417  2.0417  1.9695  1.7543  1.6978  1.5601  1.5601  1.2194  1.2194  0.9985
  0.8645  0.8645  0.8218  0.6920  0.6920  0.7298  0.7298  0.5243  0.5243  0.5208
  0.5208  0.4220  0.4220  0.4508  0.4508  0.2879  0.2879  0.2922  0.2922  0.3497
  0.3497  0.4247  0.4247  0.4529  0.4529  0.4465  0.3713  0.4009  0.4009

  free energy =  -0.143948936097E+04  energy without entropy=  -0.143939322801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3665(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0689
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1458: real time    2.1460
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2098: real time    2.2434

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1627428E-04  (-0.4624882E-04)
 number of electron     895.9999041 magnetization 
 augmentation part      199.5109283 magnetization 

  free energy =  -0.143948937725E+04  energy without entropy=  -0.143939316146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5764: real time    0.5767
    STRESS:  cpu time    0.2349: real time    0.2349
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17421.49969-17066.21524-17143.20750  -202.40998  -542.50223  -151.49480
  Hartree  2371.16848  2644.24603  2583.28113  -145.82483  -465.55043  -137.10788
  E(xc)   -3987.34614 -3989.87554 -3987.25295     1.57876    -0.64256     1.50541
  Local    2744.47913  2117.70723  2251.47079   345.72419  1010.19901   288.52421
  n-local -2661.32915 -2661.32915 -2661.32915     0.00000     0.00000     0.00000
  augment  1410.14608  1410.14608  1410.14608     0.00000     0.00000     0.00000
  Kinetic 10491.31828 10488.41360 10480.93905     1.25909     0.17866    -0.41654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.69447   -32.53846   -41.58402     0.32721     1.68246     1.01040
  in kB     -20.38335   -23.11396   -29.53955     0.23244     1.19515     0.71774
  external pressure =      -24.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -5.75 kB
  Total+kin.    -1.682      -4.726     -10.857       1.623       0.602       2.524


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.48937725 eV

  energy  without entropy=    -1439.39316146  energy(sigma->0) =    -1439.45730532
 
 d Force =-0.3587678E+00[-0.492E+00,-0.225E+00]  d Energy =-0.3591720E+00 0.404E-03
 d Force =-0.6568619E+00[-0.298E+01, 0.167E+01]  d Ewald  =-0.6573995E+00 0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.489377  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.090690 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5200: real time    0.6248
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4644.14       4574.81

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.4019: real time   15.7364


--------------------------------------- Iteration   3666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0850
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7239: real time    3.7242
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8516: real time    3.8986

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3805808E+00  (-0.2979827E-02)
 number of electron     895.9999190 magnetization 
 augmentation part      199.5242533 magnetization 

  free energy =  -0.143910878021E+04  energy without entropy=  -0.143902598537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0869
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6317: real time    3.6320
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7609: real time    3.8128

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6375766E-02  (-0.6911495E-02)
 number of electron     895.9999190 magnetization 
 augmentation part      199.5254917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.1651  2.0042  2.0042  1.5623  1.5623  1.3000  1.3000  1.2811  1.0095  1.0095
  0.5639  0.5639  0.6846  0.6846  0.7175  0.7175  0.5351  0.5351  0.5563  0.5563
  0.4811  0.4811  0.2586  0.2995  0.2995  0.3913  0.3913  0.4448  0.4448  0.3946
  0.3946  0.4031  0.4031  0.3656  0.3656  0.4210

  free energy =  -0.143911515597E+04  energy without entropy=  -0.143903248738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0734
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4250: real time    3.4253
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5697: real time    3.5932

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2737373E-03  (-0.3770830E-03)
 number of electron     895.9999190 magnetization 
 augmentation part      199.5255910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1165  2.0695  2.0695  1.4917  1.4917  1.3251  1.3251  1.2977  1.0240  1.0240
  0.5913  0.5913  0.7206  0.7206  0.7141  0.7141  0.5659  0.5659  0.4959  0.4959
  0.5912  0.3681  0.3681  0.2657  0.2971  0.2971  0.5000  0.5000  0.3203  0.4611
  0.4611  0.4003  0.4003  0.4042  0.4042  0.3890  0.4204

  free energy =  -0.143911542971E+04  energy without entropy=  -0.143903280415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3666(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0737
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1189: real time    2.1191
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1824: real time    2.2207

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1305533E-04  (-0.3708858E-04)
 number of electron     895.9999190 magnetization 
 augmentation part      199.5255910 magnetization 

  free energy =  -0.143911544276E+04  energy without entropy=  -0.143903278547E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17426.71609-17066.39922-17135.88796  -207.61567  -537.88907  -157.04117
  Hartree  2368.25011  2647.27948  2584.89782  -149.98878  -462.27465  -144.06766
  E(xc)   -3987.68843 -3990.03175 -3987.52892     1.53728    -0.76810     1.33001
  Local    2753.86308  2115.88965  2244.12390   355.45369  1001.90880   301.78048
  n-local -2662.53487 -2662.53487 -2662.53487     0.00000     0.00000     0.00000
  augment  1409.99610  1409.99610  1409.99610     0.00000     0.00000     0.00000
  Kinetic 10493.15698 10489.81544 10482.09622     0.77099     0.45231    -0.38810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.30459   -31.61664   -40.46918     0.15751     1.42930     1.61356
  in kB     -19.39604   -22.45914   -28.74762     0.11189     1.01531     1.14621
  external pressure =      -23.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -4.95 kB
  Total+kin.    -0.706      -4.136     -10.001       1.411       0.274       2.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.11544276 eV

  energy  without entropy=    -1439.03278547  energy(sigma->0) =    -1439.08789033
 
 d Force =-0.3734118E+00[-0.505E+00,-0.242E+00]  d Energy =-0.3739345E+00 0.523E-03
 d Force =-0.1917981E+01[-0.419E+01, 0.350E+00]  d Ewald  =-0.1918455E+01 0.474E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.115443  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.716755 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5257: real time    0.6094
    FEWALD:  cpu time    0.0091: real time    0.0127

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4645.83       4571.86

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time   15.3083: real time   15.6487


--------------------------------------- Iteration   3667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7255: real time    3.7258
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8526: real time    3.8811

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3843908E+00  (-0.3074695E-02)
 number of electron     895.9999418 magnetization 
 augmentation part      199.5408939 magnetization 

  free energy =  -0.143873103893E+04  energy without entropy=  -0.143865850263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0771
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6626: real time    3.6630
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8050: real time    3.8361

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6915220E-02  (-0.7437850E-02)
 number of electron     895.9999417 magnetization 
 augmentation part      199.5403416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.2222  1.9993  1.9993  1.4021  1.4021  1.3631  1.3631  1.2660  1.0798  1.0798
  0.8781  0.8781  0.6919  0.6919  0.8575  0.5937  0.5937  0.6793  0.6793  0.5203
  0.5203  0.4101  0.4101  0.5094  0.5094  0.2599  0.3007  0.3007  0.3978  0.3978
  0.4415  0.4415  0.3495  0.3599  0.3599  0.4119  0.4119  0.4173  0.4173

  free energy =  -0.143873795415E+04  energy without entropy=  -0.143866535174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0724
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3825: real time    3.3828
       DOS:  cpu time    0.0020: real time    2.0810
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5231: real time    5.6284

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2906889E-03  (-0.3852669E-03)
 number of electron     895.9999417 magnetization 
 augmentation part      199.5411878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.1583  2.0668  1.8560  1.7000  1.4004  1.4004  1.1062  1.1062  0.8790  0.8790
  0.6194  0.6194  0.6541  0.6541  0.6534  0.6534  0.5572  0.5572  0.6201  0.4793
  0.4793  0.2642  0.2934  0.2934  0.4525  0.4525  0.3643  0.3643  0.5050  0.4350
  0.4350  0.3567  0.3711  0.4292  0.4070

  free energy =  -0.143873824484E+04  energy without entropy=  -0.143866570865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3667(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1523
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1508: real time    2.1511
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2134: real time    2.3314

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2550913E-04  (-0.4050908E-04)
 number of electron     895.9999417 magnetization 
 augmentation part      199.5411878 magnetization 

  free energy =  -0.143873827035E+04  energy without entropy=  -0.143866566704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17431.51637-17066.44821-17128.05665  -212.13569  -532.57117  -162.41121
  Hartree  2365.50330  2650.53089  2586.87852  -154.05631  -458.50423  -151.01832
  E(xc)   -3988.02385 -3990.17964 -3987.81478     1.48463    -0.89913     1.14572
  Local    2762.64097  2113.72734  2235.92049   364.52073   992.44645   314.89596
  n-local -2663.82582 -2663.82582 -2663.82582     0.00000     0.00000     0.00000
  augment  1409.84687  1409.84687  1409.84687     0.00000     0.00000     0.00000
  Kinetic 10495.05330 10491.24474 10483.32674     0.19026     0.74123    -0.37028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.95308   -30.73530   -39.35611     0.00362     1.21314     2.24186
  in kB     -18.43599   -21.83307   -27.95694     0.00257     0.86177     1.59252
  external pressure =      -22.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -4.16 kB
  Total+kin.     0.242      -3.572      -9.142       1.182      -0.037       3.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.73827035 eV

  energy  without entropy=    -1438.66566704  energy(sigma->0) =    -1438.71406925
 
 d Force =-0.3768597E+00[-0.507E+00,-0.247E+00]  d Energy =-0.3771724E+00 0.313E-03
 d Force =-0.2982054E+01[-0.519E+01,-0.773E+00]  d Ewald  =-0.2982432E+01 0.378E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.738270  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.339583 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5224: real time    0.5799
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4646.67       4571.86

    ORTHCH:  cpu time    0.2567: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.3549: real time   17.7731


--------------------------------------- Iteration   3668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0686
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6851: real time    3.6855
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8139: real time    3.8441

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3755389E+00  (-0.2845295E-02)
 number of electron     895.9999638 magnetization 
 augmentation part      199.5557402 magnetization 

  free energy =  -0.143836270591E+04  energy without entropy=  -0.143829626707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0762
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6412: real time    3.6415
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.8122

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6439834E-02  (-0.7051145E-02)
 number of electron     895.9999638 magnetization 
 augmentation part      199.5547705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1393  2.1393  1.8414  1.8414  1.4622  1.4622  1.1175  1.1175  1.0013  1.0013
  0.7735  0.7735  0.6659  0.6659  0.5905  0.5905  0.6855  0.6855  0.4883  0.4883
  0.2709  0.2709  0.2902  0.3610  0.3610  0.4507  0.4507  0.4540  0.4540  0.4828
  0.4828  0.4577  0.4577  0.3580  0.4081  0.3979  0.3979

  free energy =  -0.143836914574E+04  energy without entropy=  -0.143830281005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0791
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4132: real time    3.4135
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5433: real time    3.5870

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2742552E-03  (-0.3831660E-03)
 number of electron     895.9999638 magnetization 
 augmentation part      199.5563024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.2086  2.2086  1.8106  1.8106  1.5392  1.5392  1.1004  1.1004  1.0542  1.0542
  0.7861  0.7861  0.6948  0.6948  0.5685  0.5685  0.6766  0.6766  0.5854  0.5854
  0.3887  0.3887  0.2898  0.2898  0.4502  0.4502  0.2899  0.2899  0.5025  0.4675
  0.4675  0.4577  0.4577  0.4481  0.3915  0.3915  0.3705  0.4023

  free energy =  -0.143836942000E+04  energy without entropy=  -0.143830311219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3668(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0542: real time    0.0807
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1487: real time    2.1490
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2307: real time    2.2581

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1289584E-04  (-0.4368127E-04)
 number of electron     895.9999638 magnetization 
 augmentation part      199.5563024 magnetization 

  free energy =  -0.143836943289E+04  energy without entropy=  -0.143830309639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5677: real time    0.5679
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17436.03927-17066.28631-17119.86049  -215.96950  -526.54116  -167.52222
  Hartree  2363.22821  2654.13472  2588.98673  -157.81333  -454.14345  -157.93416
  E(xc)   -3988.34743 -3990.31225 -3988.10120     1.41949    -1.02384     0.96037
  Local    2770.67142  2111.01172  2227.25678   372.68990   981.74074   327.73386
  n-local -2665.16943 -2665.16943 -2665.16943     0.00000     0.00000     0.00000
  augment  1409.69445  1409.69445  1409.69445     0.00000     0.00000     0.00000
  Kinetic 10496.93709 10492.61018 10484.55277    -0.44774     1.01804    -0.38361
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.65644   -29.94840   -38.27189    -0.12118     1.05032     2.85424
  in kB     -17.51491   -21.27409   -27.18675    -0.08608     0.74610     2.02753
  external pressure =      -21.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -3.41 kB
  Total+kin.     1.152      -3.069      -8.302       0.945      -0.316       3.585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.36943289 eV

  energy  without entropy=    -1438.30309639  energy(sigma->0) =    -1438.34732073
 
 d Force =-0.3684863E+00[-0.496E+00,-0.241E+00]  d Energy =-0.3688375E+00 0.351E-03
 d Force =-0.3834867E+01[-0.598E+01,-0.169E+01]  d Ewald  =-0.3835206E+01 0.339E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.369433  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.970745 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5197: real time    0.5749
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4648.36       4572.00

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time   15.3227: real time   15.5936


--------------------------------------- Iteration   3669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7318: real time    3.7321
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8572: real time    3.8832

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3557277E+00  (-0.3609196E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5700540 magnetization 

  free energy =  -0.143801369227E+04  energy without entropy=  -0.143794960599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0687
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8124

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7117020E-02  (-0.7638737E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5696168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1639  2.1639  1.8544  1.8544  1.4742  1.3069  1.3069  0.9737  0.9737  0.9382
  0.9382  0.6122  0.6122  0.6618  0.6618  0.4566  0.4566  0.5631  0.5631  0.5710
  0.5710  0.2783  0.2783  0.4317  0.4317  0.4805  0.4805  0.4657  0.3927  0.3927
  0.3370  0.3370  0.3909  0.3909  0.4021

  free energy =  -0.143802080929E+04  energy without entropy=  -0.143795678704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0614
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.5383: real time    3.5386
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6757: real time    3.6945

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2541183E-03  (-0.4371785E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5702618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.1621  2.1621  1.8480  1.8480  1.5045  1.3832  1.3832  1.1570  1.1570  0.9793
  0.8191  0.7723  0.6287  0.6287  0.6159  0.6159  0.5737  0.5737  0.4525  0.4525
  0.5247  0.5247  0.2769  0.2769  0.4289  0.4289  0.4556  0.4556  0.4233  0.4233
  0.3494  0.3494  0.3656  0.3656  0.4384  0.4121

  free energy =  -0.143802106341E+04  energy without entropy=  -0.143795693951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3669(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0642
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3064: real time    2.3066
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3793: real time    2.3990

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.8532334E-05  (-0.5663960E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5702618 magnetization 

  free energy =  -0.143802107195E+04  energy without entropy=  -0.143795693850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17440.40971-17065.84657-17111.46229  -219.11714  -519.79831  -172.30349
  Hartree  2361.38072  2657.90874  2591.03845  -161.38984  -449.23667  -164.71954
  E(xc)   -3988.64974 -3990.42628 -3988.38242     1.33944    -1.13992     0.77847
  Local    2778.02587  2107.80432  2218.39172   380.02900   969.81322   340.14321
  n-local -2666.55225 -2666.55225 -2666.55225     0.00000     0.00000     0.00000
  augment  1409.51903  1409.51903  1409.51903     0.00000     0.00000     0.00000
  Kinetic 10498.76571 10493.89356 10485.78612    -1.10764     1.27864    -0.42390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.55184   -29.33092   -37.29310    -0.24619     0.91696     3.47476
  in kB     -16.73024   -20.83546   -26.49146    -0.17488     0.65137     2.46832
  external pressure =      -21.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -2.76 kB
  Total+kin.     1.930      -2.679      -7.539       0.683      -0.575       3.962


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.02107195 eV

  energy  without entropy=    -1437.95693850  energy(sigma->0) =    -1437.99969413
 
 d Force =-0.3481810E+00[-0.474E+00,-0.223E+00]  d Energy =-0.3483609E+00 0.180E-03
 d Force =-0.4466954E+01[-0.655E+01,-0.238E+01]  d Ewald  =-0.4467270E+01 0.316E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.021072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.622385 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5244: real time    0.5823
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4645.41       4573.12

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
     LOOP+:  cpu time   15.6427: real time   15.8700


--------------------------------------- Iteration   3670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0618
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8356: real time    3.8360
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9641: real time    3.9885

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3250293E+00  (-0.5128371E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5824764 magnetization 

  free energy =  -0.143769603409E+04  energy without entropy=  -0.143763058640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0669
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6490: real time    3.6493
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8108

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8104391E-02  (-0.8745111E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5826664 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2162  2.1486  1.8586  1.8586  1.6221  1.3596  1.3596  1.2877  1.2877  0.9992
  0.9992  0.6802  0.6802  0.6094  0.6094  0.6703  0.5834  0.5834  0.3917  0.3917
  0.5289  0.5289  0.4534  0.4534  0.3037  0.3037  0.5432  0.5432  0.4666  0.4666
  0.3091  0.3091  0.3793  0.3793  0.3674  0.4382  0.4214  0.4214

  free energy =  -0.143770413848E+04  energy without entropy=  -0.143763897395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0624
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5003: real time    3.5006
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6379: real time    3.6578

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3208181E-03  (-0.4776464E-03)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5825186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.2293  2.2293  1.8565  1.8565  1.4392  1.4392  1.3795  1.3248  1.3248  1.0043
  1.0043  0.7001  0.7001  0.7781  0.6242  0.6242  0.5759  0.5759  0.5293  0.5293
  0.3837  0.3837  0.4622  0.4622  0.5480  0.5480  0.3305  0.3305  0.2919  0.2919
  0.4097  0.4097  0.5261  0.3851  0.3851  0.3748  0.4580  0.4580  0.4331

  free energy =  -0.143770445930E+04  energy without entropy=  -0.143763911172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3670(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0638
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.1903: real time    2.1905
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2536: real time    2.2820

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1815960E-04  (-0.4757534E-04)
 number of electron     895.9999795 magnetization 
 augmentation part      199.5825186 magnetization 

  free energy =  -0.143770447746E+04  energy without entropy=  -0.143763926489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17444.73399-17065.07260-17103.03678  -221.58001  -512.35155  -176.69588
  Hartree  2359.93926  2661.67531  2593.08563  -164.83676  -444.03447  -171.41411
  E(xc)   -3988.91755 -3990.51575 -3988.64978     1.24842    -1.24494     0.59933
  Local    2784.79779  2104.25331  2209.44522   386.56129   956.94448   352.05367
  n-local -2667.90222 -2667.90222 -2667.90222     0.00000     0.00000     0.00000
  augment  1409.33253  1409.33253  1409.33253     0.00000     0.00000     0.00000
  Kinetic 10500.47538 10495.04273 10486.98574    -1.76048     1.51765    -0.45742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.64030   -28.81818   -36.37114    -0.36754     0.83117     4.08559
  in kB     -16.08272   -20.47123   -25.83654    -0.26108     0.59043     2.90223
  external pressure =      -20.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.20 kB
  Total+kin.     2.577      -2.355      -6.824       0.401      -0.796       4.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70447746 eV

  energy  without entropy=    -1437.63926489  energy(sigma->0) =    -1437.68273994
 
 d Force =-0.3162325E+00[-0.439E+00,-0.193E+00]  d Energy =-0.3165945E+00 0.362E-03
 d Force =-0.4874859E+01[-0.690E+01,-0.285E+01]  d Ewald  =-0.4875149E+01 0.290E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.704477  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.305790 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5197: real time    0.5821
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4649.20       4575.80

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.5872: real time   15.8198


--------------------------------------- Iteration   3671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0636
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8204: real time    3.8207
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9483: real time    3.9745

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2827821E+00  (-0.5600621E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.5929478 magnetization 

  free energy =  -0.143742167724E+04  energy without entropy=  -0.143735287853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0651
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6547: real time    3.6550
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0688: real time    0.0690
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8247

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8356513E-02  (-0.9009265E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.5944118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.3498  1.9784  1.7555  1.7555  1.4177  1.4177  1.2717  1.2717  0.9471  0.9471
  0.7492  0.7492  0.5869  0.5869  0.7406  0.7406  0.7090  0.6008  0.6008  0.4537
  0.4537  0.5826  0.3799  0.3799  0.4610  0.4610  0.2755  0.3276  0.3276  0.4679
  0.3673  0.3673  0.3643  0.4336  0.3985  0.3985

  free energy =  -0.143743003375E+04  energy without entropy=  -0.143736146109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0693
    SETDIJ:  cpu time    0.0298: real time    0.0299
     EDDAV:  cpu time    3.5092: real time    3.5094
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6558: real time    3.6773

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3045302E-03  (-0.5417051E-03)
 number of electron     895.9999675 magnetization 
 augmentation part      199.5933483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.3478  2.0244  1.7244  1.7244  1.4927  1.2757  1.2757  1.3427  0.9619  0.9619
  0.7674  0.7674  0.5798  0.5798  0.7509  0.7509  0.6306  0.6306  0.7122  0.4660
  0.4660  0.3814  0.3814  0.2922  0.2922  0.5373  0.4095  0.4095  0.4680  0.4680
  0.3550  0.3550  0.4824  0.3748  0.3748  0.4365  0.3638

  free energy =  -0.143743033828E+04  energy without entropy=  -0.143736157671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3671(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2632: real time    2.2634
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3259: real time    2.3561

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2000330E-04  (-0.6003454E-04)
 number of electron     895.9999675 magnetization 
 augmentation part      199.5933483 magnetization 

  free energy =  -0.143743035828E+04  energy without entropy=  -0.143736155617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17449.09347-17063.92342-17094.76674  -223.36179  -504.22109  -180.65181
  Hartree  2358.52921  2665.78624  2595.08458  -167.77078  -438.19011  -177.58070
  E(xc)   -3989.13916 -3990.56858 -3988.88494     1.15211    -1.32816     0.43261
  Local    2791.45656  2099.90574  2200.62522   391.87619   942.76782   362.97878
  n-local -2669.23688 -2669.23688 -2669.23688     0.00000     0.00000     0.00000
  augment  1409.15315  1409.15315  1409.15315     0.00000     0.00000     0.00000
  Kinetic 10502.02871 10495.97649 10488.09109    -2.38327     1.72852    -0.50380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.93337   -28.53875   -35.56599    -0.48755     0.75698     4.67507
  in kB     -15.58055   -20.27273   -25.26460    -0.34633     0.53773     3.32098
  external pressure =      -20.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.77 kB
  Total+kin.     3.088      -2.188      -6.202       0.103      -1.000       4.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.43035828 eV

  energy  without entropy=    -1437.36155617  energy(sigma->0) =    -1437.40742425
 
 d Force =-0.2736463E+00[-0.395E+00,-0.152E+00]  d Energy =-0.2741192E+00 0.473E-03
 d Force =-0.5059438E+01[-0.703E+01,-0.309E+01]  d Ewald  =-0.5059717E+01 0.280E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.430358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.031671 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5153: real time    0.5761
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4654.83       4573.27

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.6524: real time   15.8862


--------------------------------------- Iteration   3672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0610
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7825: real time    3.7828
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9093: real time    3.9335

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2314849E+00  (-0.6389519E-02)
 number of electron     895.9999495 magnetization 
 augmentation part      199.6021360 magnetization 

  free energy =  -0.143719885340E+04  energy without entropy=  -0.143712524213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0685
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6656: real time    3.6659
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8029: real time    3.8296

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8818150E-02  (-0.9474924E-02)
 number of electron     895.9999495 magnetization 
 augmentation part      199.6014912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.3480  2.0451  1.7799  1.7799  1.4123  1.4123  1.2262  1.2262  0.9719  0.9719
  0.9132  0.9132  0.7500  0.7500  0.5852  0.5852  0.7438  0.7438  0.7078  0.6093
  0.4330  0.4330  0.5173  0.5173  0.3830  0.3830  0.4376  0.4376  0.3106  0.3106
  0.4678  0.3502  0.3502  0.4452  0.3390  0.3390  0.3853  0.3853  0.3864

  free energy =  -0.143720767155E+04  energy without entropy=  -0.143713401025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4557: real time    3.4560
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5880: real time    3.6135

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3266377E-03  (-0.5503419E-03)
 number of electron     895.9999495 magnetization 
 augmentation part      199.6028597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.2161  1.9524  1.9524  1.7861  1.3535  1.2173  1.2173  1.0462  1.0462  0.7937
  0.7937  0.7452  0.7452  0.6155  0.6155  0.6712  0.4188  0.4188  0.4818  0.4818
  0.5739  0.3729  0.3729  0.4812  0.4812  0.4974  0.4974  0.3016  0.3016  0.3132
  0.4012  0.4012  0.3636  0.3636  0.3876

  free energy =  -0.143720799819E+04  energy without entropy=  -0.143713461045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3672(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0636
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2487: real time    2.2490
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3229: real time    2.3403

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3229633E-04  (-0.5883044E-04)
 number of electron     895.9999495 magnetization 
 augmentation part      199.6028597 magnetization 

  free energy =  -0.143720803048E+04  energy without entropy=  -0.143713458224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.2006: real time    0.2007
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17453.54317-17062.37464-17086.83887  -224.46708  -495.43874  -184.13428
  Hartree  2356.89574  2670.05049  2597.13957  -170.52136  -431.89282  -183.58058
  E(xc)   -3989.29757 -3990.56968 -3989.07675     1.04670    -1.38549     0.27808
  Local    2798.30961  2094.96936  2191.97445   396.25989   927.53299   373.22546
  n-local -2670.53102 -2670.53102 -2670.53102     0.00000     0.00000     0.00000
  augment  1408.99645  1408.99645  1408.99645     0.00000     0.00000     0.00000
  Kinetic 10503.42240 10496.71371 10489.14288    -2.93161     1.90729    -0.53228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.37903   -28.37682   -34.82477    -0.61346     0.72323     5.25639
  in kB     -15.18677   -20.15771   -24.73806    -0.43578     0.51376     3.73392
  external pressure =      -20.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.41 kB
  Total+kin.     3.502      -2.094      -5.641      -0.212      -1.162       5.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.20803048 eV

  energy  without entropy=    -1437.13458224  energy(sigma->0) =    -1437.18354773
 
 d Force =-0.2219104E+00[-0.341E+00,-0.102E+00]  d Energy =-0.2223278E+00 0.417E-03
 d Force =-0.5026807E+01[-0.694E+01,-0.311E+01]  d Ewald  =-0.5027078E+01 0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.208030  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.809343 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5280: real time    0.5864
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4656.52       4570.45

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5753: real time   15.7920


--------------------------------------- Iteration   3673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0617
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.8217: real time    3.8220
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9480: real time    3.9732

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1715878E+00  (-0.5921474E-02)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6122816 magnetization 

  free energy =  -0.143703641041E+04  energy without entropy=  -0.143695829693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6609: real time    3.6612
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7930: real time    3.8222

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8366732E-02  (-0.9004579E-02)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6093107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.2179  2.0111  2.0111  1.7557  1.3192  1.2619  1.2619  1.1366  1.1366  0.6658
  0.6658  0.7579  0.7579  0.7898  0.7898  0.5801  0.5801  0.6198  0.6198  0.4064
  0.4064  0.5027  0.5027  0.2808  0.2808  0.4016  0.4016  0.4390  0.4390  0.3152
  0.3654  0.3654  0.4105  0.4105  0.4467  0.4340  0.4340

  free energy =  -0.143704477714E+04  energy without entropy=  -0.143696658479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5482: real time    3.5485
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6811: real time    3.7072

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3516441E-03  (-0.4979288E-03)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6098754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.1783  2.0822  2.0822  1.6492  1.3133  1.3133  1.2827  1.1572  1.1572  0.6644
  0.6644  0.8469  0.8469  0.7553  0.7553  0.4431  0.4431  0.5867  0.5867  0.6396
  0.6396  0.4565  0.4565  0.4636  0.4636  0.3945  0.3945  0.2911  0.2911  0.3172
  0.4655  0.4012  0.4012  0.3611  0.3611  0.4114  0.4042  0.4042

  free energy =  -0.143704512879E+04  energy without entropy=  -0.143696701767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3673(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0631
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1632: real time    2.1634
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2282: real time    2.2546

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3439890E-04  (-0.4617488E-04)
 number of electron     895.9999417 magnetization 
 augmentation part      199.6098754 magnetization 

  free energy =  -0.143704516319E+04  energy without entropy=  -0.143696707290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5695: real time    0.5700
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0650: real time    0.0654
    FORHAR:  cpu time    0.0415: real time    0.0430
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17458.10947-17060.42077-17079.43681  -224.90457  -486.04888  -187.11737
  Hartree  2355.43470  2674.46350  2598.69707  -172.80553  -425.20465  -189.22206
  E(xc)   -3989.40708 -3990.53186 -3989.22685     0.93895    -1.41717     0.13793
  Local    2804.85540  2089.35361  2184.12995   399.43824   911.30301   382.56129
  n-local -2671.71845 -2671.71845 -2671.71845     0.00000     0.00000     0.00000
  augment  1408.83902  1408.83902  1408.83902     0.00000     0.00000     0.00000
  Kinetic 10504.59384 10497.16609 10490.01341    -3.39956     2.07534    -0.54285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.14351   -28.48033   -34.33413    -0.73247     0.70765     5.81693
  in kB     -15.01947   -20.23123   -24.38953    -0.52031     0.50269     4.13211
  external pressure =      -19.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.25 kB
  Total+kin.     3.704      -2.178      -5.276      -0.527      -1.293       5.487


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.04516319 eV

  energy  without entropy=    -1436.96707290  energy(sigma->0) =    -1437.01913309
 
 d Force =-0.1624072E+00[-0.280E+00,-0.445E-01]  d Energy =-0.1628673E+00 0.460E-03
 d Force =-0.4789530E+01[-0.665E+01,-0.293E+01]  d Ewald  =-0.4789794E+01 0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1760


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.045163  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.646476 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5301: real time    0.7492
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4655.67       4566.38

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6164: real time   16.1010


--------------------------------------- Iteration   3674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0711
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7992: real time    3.7996
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    3.9613

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1057769E+00  (-0.5077938E-02)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6150286 magnetization 

  free energy =  -0.143693935191E+04  energy without entropy=  -0.143685704108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0652
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8145

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7528584E-02  (-0.8135321E-02)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6135818 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  2.2151  2.0227  2.0227  1.7108  1.3060  1.3060  1.0621  0.6731  0.6731  0.8251
  0.8251  0.8069  0.7356  0.7356  0.7343  0.6040  0.6040  0.4754  0.4754  0.3707
  0.3707  0.4407  0.4407  0.2724  0.2724  0.4727  0.4727  0.3654  0.3654  0.4476
  0.4476  0.3709  0.4114  0.4068  0.4068

  free energy =  -0.143694688049E+04  energy without entropy=  -0.143686471911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0625
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3992: real time    3.3994
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5347: real time    3.5553

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2996987E-03  (-0.4520050E-03)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6133506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  2.2141  2.0533  2.0533  1.7354  1.3224  1.3224  1.0627  0.6669  0.6669  0.8716
  0.8716  0.7588  0.7588  0.8003  0.7531  0.6034  0.6034  0.4918  0.4918  0.4312
  0.4312  0.3740  0.3740  0.2664  0.2664  0.5101  0.5101  0.4167  0.4167  0.4309
  0.4309  0.3625  0.3625  0.4435  0.3972  0.3972

  free energy =  -0.143694718019E+04  energy without entropy=  -0.143686514284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3674(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0700
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2310: real time    2.2312
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3029: real time    2.3285

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2521482E-04  (-0.4670987E-04)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6133506 magnetization 

  free energy =  -0.143694720540E+04  energy without entropy=  -0.143686514370E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5702: real time    0.5704
    STRESS:  cpu time    0.2068: real time    0.2068
    FORCOR:  cpu time    0.0661: real time    0.0663
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17462.78843-17058.07636-17072.73685  -224.68673  -476.10789  -189.58300
  Hartree  2353.82691  2678.77801  2600.20569  -174.86650  -418.02526  -194.29115
  E(xc)   -3989.45904 -3990.44505 -3989.32398     0.83081    -1.41420     0.01472
  Local    2811.44553  2083.36578  2176.85439   401.63962   894.02969   390.73637
  n-local -2672.78477 -2672.78477 -2672.78477     0.00000     0.00000     0.00000
  augment  1408.68533  1408.68533  1408.68533     0.00000     0.00000     0.00000
  Kinetic 10505.53849 10497.34166 10490.70860    -3.77892     2.21188    -0.53367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.16746   -28.76688   -34.02307    -0.86173     0.69422     6.34327
  in kB     -15.03648   -20.43479   -24.16856    -0.61213     0.49315     4.50599
  external pressure =      -19.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.23 kB
  Total+kin.     3.738      -2.382      -5.060      -0.850      -1.401       5.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.94720540 eV

  energy  without entropy=    -1436.86514370  energy(sigma->0) =    -1436.91985150
 
 d Force =-0.9749516E-01[-0.215E+00, 0.200E-01]  d Energy =-0.9795778E-01 0.463E-03
 d Force =-0.4364925E+01[-0.618E+01,-0.255E+01]  d Ewald  =-0.4365189E+01 0.264E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.947205  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.548518 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5327: real time    0.6324
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4662.98       4563.98

    ORTHCH:  cpu time    0.2566: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5306: real time   15.8119


--------------------------------------- Iteration   3675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0644
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8241: real time    3.8244
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9540: real time    3.9783

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3850689E-01  (-0.5251318E-02)
 number of electron     895.9999615 magnetization 
 augmentation part      199.6162086 magnetization 

  free energy =  -0.143690867330E+04  energy without entropy=  -0.143682333346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0696
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6409: real time    3.6412
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7730: real time    3.8074

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7464340E-02  (-0.8083889E-02)
 number of electron     895.9999615 magnetization 
 augmentation part      199.6158088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7484
  2.1863  2.1863  2.1494  1.7418  1.3654  1.3654  1.0564  0.9281  0.9281  0.6617
  0.6617  0.8209  0.8209  0.7268  0.7268  0.6188  0.6188  0.4492  0.4492  0.5088
  0.5088  0.3737  0.3737  0.5065  0.5065  0.5638  0.2477  0.2669  0.4824  0.4824
  0.3554  0.3554  0.4279  0.4279  0.3721  0.4039  0.4067  0.4067

  free energy =  -0.143691613764E+04  energy without entropy=  -0.143683084460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0656
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4668: real time    3.4671
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5985: real time    3.6286

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3451586E-03  (-0.4381286E-03)
 number of electron     895.9999614 magnetization 
 augmentation part      199.6153485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  2.1818  2.1613  2.1613  1.7802  1.3819  1.3819  1.0597  0.9569  0.9569  0.6515
  0.6515  0.7979  0.7979  0.7296  0.7296  0.7268  0.7268  0.5532  0.5532  0.5736
  0.5736  0.4401  0.4401  0.4275  0.4275  0.3488  0.3488  0.2693  0.2747  0.4270
  0.4270  0.4867  0.4867  0.3503  0.3503  0.4221  0.4028  0.4028  0.3931

  free energy =  -0.143691648280E+04  energy without entropy=  -0.143683122967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3675(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0746
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1683: real time    2.1685
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2458: real time    2.2715

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3111603E-04  (-0.4411012E-04)
 number of electron     895.9999614 magnetization 
 augmentation part      199.6153485 magnetization 

  free energy =  -0.143691651392E+04  energy without entropy=  -0.143683130226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17467.54785-17055.37822-17066.89920  -223.83231  -465.68022  -191.51878
  Hartree  2351.94888  2683.29214  2601.45392  -176.56961  -410.43830  -198.83440
  E(xc)   -3989.44415 -3990.30265 -3989.35045     0.72857    -1.37624    -0.09246
  Local    2818.22625  2076.72808  2170.50125   402.77583   875.82689   397.76475
  n-local -2673.74469 -2673.74469 -2673.74469     0.00000     0.00000     0.00000
  augment  1408.56198  1408.56198  1408.56198     0.00000     0.00000     0.00000
  Kinetic 10506.27194 10497.27669 10491.19622    -4.07176     2.33134    -0.50078
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.35912   -29.19816   -33.91246    -0.96927     0.66346     6.81835
  in kB     -15.17263   -20.74115   -24.08999    -0.68853     0.47129     4.84347
  external pressure =      -20.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.34 kB
  Total+kin.     3.669      -2.680      -5.010      -1.151      -1.498       6.193


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.91651392 eV

  energy  without entropy=    -1436.83130226  energy(sigma->0) =    -1436.88811003
 
 d Force =-0.3040662E-01[-0.148E+00, 0.875E-01]  d Energy =-0.3069149E-01 0.285E-03
 d Force =-0.3776010E+01[-0.555E+01,-0.200E+01]  d Ewald  =-0.3776252E+01 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.916514  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.517826 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5342: real time    0.5984
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4668.05       4566.09

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5422: real time   15.8153


--------------------------------------- Iteration   3676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0691
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8297: real time    3.8300
       DOS:  cpu time    0.0021: real time    1.4474
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9608: real time    5.4353

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2903443E-01  (-0.5575785E-02)
 number of electron     895.9999663 magnetization 
 augmentation part      199.6166277 magnetization 

  free energy =  -0.143694551723E+04  energy without entropy=  -0.143685761411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0615: real time    0.5515
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6369: real time    3.6372
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    4.2833

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7337840E-02  (-0.7957839E-02)
 number of electron     895.9999663 magnetization 
 augmentation part      199.6147477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7472
  2.1765  1.9814  1.9814  1.4484  1.1625  1.1625  1.2233  1.2233  0.9785  0.8548
  0.8548  0.6332  0.6332  0.8427  0.8427  0.4643  0.4643  0.4934  0.4934  0.2353
  0.5601  0.5601  0.3754  0.3754  0.5506  0.2783  0.4347  0.4347  0.3276  0.4063
  0.4063  0.3785  0.3785  0.4333  0.4333  0.4162

  free energy =  -0.143695285507E+04  energy without entropy=  -0.143686499502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4273: real time    3.4276
       DOS:  cpu time    0.0020: real time    1.1946
    CHARGE:  cpu time    0.0581: real time    0.0637
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5655: real time    4.7886

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3574374E-03  (-0.4442399E-03)
 number of electron     895.9999663 magnetization 
 augmentation part      199.6133151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  2.1674  1.9927  1.9927  1.4440  1.4440  1.1543  1.1543  1.0723  1.0723  0.8803
  0.8803  0.8249  0.8249  0.6474  0.6474  0.4567  0.4567  0.5537  0.5537  0.5699
  0.5699  0.2349  0.3735  0.3735  0.2667  0.3698  0.3698  0.3267  0.3267  0.4803
  0.4803  0.4444  0.4444  0.3998  0.3998  0.4289  0.4253

  free energy =  -0.143695321251E+04  energy without entropy=  -0.143686535974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3676(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0597: real time    0.1721
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1478: real time    2.1480
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2350: real time    2.3484

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2709420E-04  (-0.4449100E-04)
 number of electron     895.9999663 magnetization 
 augmentation part      199.6133151 magnetization 

  free energy =  -0.143695323960E+04  energy without entropy=  -0.143686533655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0429: real time    0.5597
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17472.32984-17052.38063-17062.06434  -222.36606  -454.83801  -192.91780
  Hartree  2350.10099  2687.60952  2602.19704  -177.85679  -402.49714  -202.95115
  E(xc)   -3989.37920 -3990.11682 -3989.31713     0.63514    -1.30238    -0.18008
  Local    2824.75302  2069.84460  2165.40144   402.81439   856.82887   403.75165
  n-local -2674.54710 -2674.54710 -2674.54710     0.00000     0.00000     0.00000
  augment  1408.43804  1408.43804  1408.43804     0.00000     0.00000     0.00000
  Kinetic 10506.72238 10496.93059 10491.41833    -4.29165     2.43447    -0.44786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.87319   -29.85329   -34.10520    -1.06496     0.62580     7.25475
  in kB     -15.53780   -21.20653   -24.22691    -0.75650     0.44455     5.15347
  external pressure =      -20.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.65 kB
  Total+kin.     3.389      -3.129      -5.200      -1.432      -1.573       6.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.95323960 eV

  energy  without entropy=    -1436.86533655  energy(sigma->0) =    -1436.92393859
 
 d Force = 0.3681557E-01[-0.815E-01, 0.155E+00]  d Energy = 0.3672568E-01 0.899E-04
 d Force =-0.3050406E+01[-0.480E+01,-0.130E+01]  d Ewald  =-0.3050613E+01 0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    1.0208

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.953240  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.554552 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5348: real time    0.7942
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4670.16       4569.89

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.5318: real time   21.4687


--------------------------------------- Iteration   3677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0788
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.8312: real time    3.8315
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9598: real time    4.0014

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.9418320E-01  (-0.5898268E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6123288 magnetization 

  free energy =  -0.143704739570E+04  energy without entropy=  -0.143695676779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6604: real time    3.6607
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8326

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7646854E-02  (-0.8312276E-02)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6078709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  2.2198  1.9324  1.9324  1.5541  1.5541  1.2281  1.2281  1.0047  1.0047  0.9055
  0.9055  0.9389  0.9389  0.6624  0.6624  0.8013  0.8013  0.4699  0.4699  0.5790
  0.5790  0.3591  0.3591  0.2397  0.2688  0.2688  0.3886  0.3886  0.4471  0.4471
  0.4811  0.4811  0.3293  0.4508  0.4508  0.3942  0.3942  0.3682  0.4209

  free energy =  -0.143705504256E+04  energy without entropy=  -0.143696445299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0706
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3983: real time    3.3985
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5290: real time    3.5633

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3664146E-03  (-0.4440708E-03)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6089606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7456
  2.1438  1.8783  1.8783  1.4135  1.4135  1.3966  1.3966  0.9747  0.9747  0.8687
  0.8687  0.8041  0.8041  0.6057  0.6057  0.4566  0.4566  0.4714  0.4714  0.3688
  0.3688  0.5818  0.2649  0.2649  0.3856  0.3856  0.3276  0.3276  0.3567  0.3567
  0.4493  0.4493  0.4538  0.4538  0.4185

  free energy =  -0.143705540897E+04  energy without entropy=  -0.143696487327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3677(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0646
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2349: real time    2.2352
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3060: real time    2.3268

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3191495E-04  (-0.5810351E-04)
 number of electron     895.9999696 magnetization 
 augmentation part      199.6089606 magnetization 

  free energy =  -0.143705544089E+04  energy without entropy=  -0.143696484552E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17477.05327-17049.15508-17058.34730  -220.31938  -443.65708  -193.77533
  Hartree  2347.56250  2691.74414  2602.84173  -178.74225  -394.23631  -206.68724
  E(xc)   -3989.26613 -3989.89277 -3989.22079     0.55191    -1.18815    -0.25010
  Local    2831.68437  2062.72388  2161.21858   401.82097   837.15159   408.76183
  n-local -2675.16037 -2675.16037 -2675.16037     0.00000     0.00000     0.00000
  augment  1408.31586  1408.31586  1408.31586     0.00000     0.00000     0.00000
  Kinetic 10506.87988 10496.38588 10491.38132    -4.44106     2.51164    -0.36923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.66863   -30.66994   -34.60246    -1.12980     0.58169     7.67994
  in kB     -16.10285   -21.78664   -24.58014    -0.80257     0.41321     5.45551
  external pressure =      -20.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.13 kB
  Total+kin.     2.926      -3.688      -5.630      -1.672      -1.626       6.828


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.05544089 eV

  energy  without entropy=    -1436.96484552  energy(sigma->0) =    -1437.02524243
 
 d Force = 0.1023679E+00[-0.168E-01, 0.222E+00]  d Energy = 0.1022013E+00 0.167E-03
 d Force =-0.2218894E+01[-0.394E+01,-0.495E+00]  d Ewald  =-0.2219070E+01 0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.055441  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.656753 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5287: real time    0.5935
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4669.03       4568.06

    ORTHCH:  cpu time    0.2629: real time    0.2629
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5453: real time   15.8302


--------------------------------------- Iteration   3678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0773
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8266: real time    3.8269
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9557: real time    3.9942

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1543434E+00  (-0.7094646E-02)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6032462 magnetization 

  free energy =  -0.143720975236E+04  energy without entropy=  -0.143711584729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0714
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6325: real time    3.6328
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7716: real time    3.7985

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9028092E-02  (-0.9702815E-02)
 number of electron     895.9999751 magnetization 
 augmentation part      199.5984817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7520
  2.1180  1.9296  1.9296  1.5064  1.5064  1.3788  1.3788  1.0363  1.0363  1.0695
  0.8109  0.8109  0.7597  0.7597  0.5125  0.5125  0.5077  0.5077  0.5965  0.5965
  0.3689  0.3689  0.5681  0.2630  0.2983  0.2983  0.3772  0.3772  0.4600  0.4600
  0.4380  0.4380  0.3484  0.3484  0.3818  0.3818  0.3824

  free energy =  -0.143721878046E+04  energy without entropy=  -0.143712513735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0644
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4796: real time    3.4800
       DOS:  cpu time    0.0019: real time    0.0078
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6165: real time    3.6445

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3890844E-03  (-0.5712056E-03)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6011649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  2.1186  1.9431  1.9431  1.5195  1.5195  1.4024  1.4024  1.1334  1.0363  1.0363
  0.7713  0.7713  0.8110  0.8110  0.5449  0.5449  0.4998  0.4998  0.5759  0.5759
  0.3927  0.3927  0.5529  0.2655  0.2655  0.2641  0.3804  0.3804  0.4799  0.4799
  0.4347  0.4347  0.3422  0.3422  0.3901  0.3901  0.4150  0.4150

  free energy =  -0.143721916954E+04  energy without entropy=  -0.143712553302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3678(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1324
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.2450: real time    2.2468
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3092: real time    2.4068

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1114504E-04  (-0.6421034E-04)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6011649 magnetization 

  free energy =  -0.143721918069E+04  energy without entropy=  -0.143712551225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17481.61890-17045.78653-17055.83572  -217.73080  -432.21358  -194.09053
  Hartree  2345.41182  2695.97392  2602.70398  -179.26566  -385.50354  -209.62805
  E(xc)   -3989.10341 -3989.62677 -3989.05774     0.48957    -1.03915    -0.30546
  Local    2837.95489  2055.24533  2158.84249   399.90649   816.66883   412.30752
  n-local -2675.62418 -2675.62418 -2675.62418     0.00000     0.00000     0.00000
  augment  1408.21413  1408.21413  1408.21413     0.00000     0.00000     0.00000
  Kinetic 10506.72220 10495.61962 10491.10040    -4.57069     2.58629    -0.24533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.67493   -31.61595   -35.28810    -1.17110     0.49886     8.03814
  in kB     -16.81768   -22.45865   -25.06719    -0.83190     0.35437     5.70996
  external pressure =      -21.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.74 kB
  Total+kin.     2.331      -4.334      -6.217      -1.875      -1.680       7.101


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.21918069 eV

  energy  without entropy=    -1437.12551225  energy(sigma->0) =    -1437.18795787
 
 d Force = 0.1639709E+00[ 0.434E-01, 0.285E+00]  d Energy = 0.1637398E+00 0.231E-03
 d Force =-0.1314596E+01[-0.302E+01, 0.395E+00]  d Ewald  =-0.1314721E+01 0.125E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.219181  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.820493 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5369: real time    0.5850
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4669.03       4566.80

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6162: real time   15.9142


--------------------------------------- Iteration   3679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0647
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7703: real time    3.7707
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9017: real time    3.9263

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2118143E+00  (-0.5793663E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.5957086 magnetization 

  free energy =  -0.143743098382E+04  energy without entropy=  -0.143733385338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0670
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6186: real time    3.6191
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7513: real time    3.7821

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7258162E-02  (-0.7950021E-02)
 number of electron     895.9999785 magnetization 
 augmentation part      199.5897459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7390
  2.0545  2.0293  2.0293  1.5147  1.3808  1.3808  1.0329  1.0329  0.8621  0.8621
  0.8050  0.8050  0.5747  0.5747  0.6220  0.6220  0.4609  0.4609  0.6262  0.6262
  0.5004  0.2431  0.2682  0.2682  0.3749  0.3749  0.3933  0.3933  0.4277  0.4277
  0.4189  0.4189  0.3142  0.3419  0.3419

  free energy =  -0.143743824198E+04  energy without entropy=  -0.143734094206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0641
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4326: real time    3.4330
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0069: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5711: real time    3.5923

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3489397E-03  (-0.4839221E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.5916983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7380
  2.0482  2.0293  2.0293  1.4908  1.3821  1.3821  1.0755  1.0755  0.9517  0.9517
  0.5861  0.5861  0.7940  0.7940  0.6181  0.6181  0.4608  0.4608  0.6457  0.6457
  0.4646  0.4646  0.5062  0.2350  0.3581  0.3581  0.4274  0.4274  0.2909  0.2909
  0.3888  0.3888  0.3013  0.3133  0.3645  0.3645

  free energy =  -0.143743859092E+04  energy without entropy=  -0.143734159593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3679(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0747
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    2.1749: real time    2.1754
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2378: real time    2.2772

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2130981E-04  (-0.5178207E-04)
 number of electron     895.9999785 magnetization 
 augmentation part      199.5916983 magnetization 

  free energy =  -0.143743861223E+04  energy without entropy=  -0.143734152499E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5617: real time    0.5618
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17485.91564-17042.36812-17054.58490  -214.64628  -420.58130  -193.86340
  Hartree  2342.77461  2699.98766  2602.41833  -179.47446  -376.66769  -212.10116
  E(xc)   -3988.88802 -3989.32102 -3988.82752     0.44257    -0.85697    -0.34921
  Local    2844.30266  2047.77265  2157.61200   397.15064   795.85753   414.74985
  n-local -2675.87912 -2675.87912 -2675.87912     0.00000     0.00000     0.00000
  augment  1408.14033  1408.14033  1408.14033     0.00000     0.00000     0.00000
  Kinetic 10506.21616 10494.69100 10490.60026    -4.67314     2.63130    -0.04514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.88050   -32.60810   -36.15210    -1.20066     0.38287     8.39094
  in kB     -17.67406   -23.16343   -25.68094    -0.85290     0.27198     5.96058
  external pressure =      -22.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.45 kB
  Total+kin.     1.610      -5.011      -6.953      -2.045      -1.732       7.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.43861223 eV

  energy  without entropy=    -1437.34152499  energy(sigma->0) =    -1437.40624982
 
 d Force = 0.2198241E+00[ 0.977E-01, 0.342E+00]  d Energy = 0.2194315E+00 0.393E-03
 d Force =-0.3725946E+00[-0.208E+01, 0.133E+01]  d Ewald  =-0.3726714E+00 0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0160

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.438612  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.039925 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5330: real time    0.6901
    FEWALD:  cpu time    0.0080: real time    0.0086

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4669.88       4566.80

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4179: real time   15.8196


--------------------------------------- Iteration   3680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.1101
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.8197: real time    3.8204
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9532: real time    4.0237

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2600579E+00  (-0.6071630E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.5840009 magnetization 

  free energy =  -0.143769864880E+04  energy without entropy=  -0.143759825704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0653
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6264: real time    3.6268
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.7901

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7750839E-02  (-0.8381988E-02)
 number of electron     895.9999739 magnetization 
 augmentation part      199.5814945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  2.0506  2.0506  2.0492  1.4450  1.4450  1.4506  1.1089  1.1089  1.0632  1.0632
  0.7576  0.7576  0.8235  0.8235  0.6934  0.6934  0.6036  0.6036  0.4655  0.4655
  0.5388  0.5388  0.2865  0.2865  0.2774  0.2774  0.4646  0.4646  0.3726  0.3726
  0.3997  0.3997  0.4652  0.3160  0.4145  0.3778  0.3778  0.3537

  free energy =  -0.143770639964E+04  energy without entropy=  -0.143760568315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0651
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.3763: real time    3.3766
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5081: real time    3.5377

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3459278E-03  (-0.4563519E-03)
 number of electron     895.9999739 magnetization 
 augmentation part      199.5811998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7542
  2.0778  2.0526  2.0526  1.5444  1.4549  1.4549  1.1674  1.1674  1.0590  1.0590
  0.8053  0.8053  0.8222  0.8222  0.4704  0.4704  0.6786  0.6786  0.6085  0.6085
  0.5622  0.5622  0.5193  0.4762  0.4762  0.2895  0.2895  0.2821  0.2821  0.3874
  0.3874  0.4074  0.4074  0.3280  0.3280  0.3756  0.3756  0.4098  0.4098

  free energy =  -0.143770674557E+04  energy without entropy=  -0.143760635743E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3680(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0673
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.2103: real time    2.2106
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2822: real time    2.3051

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2332404E-04  (-0.5193223E-04)
 number of electron     895.9999739 magnetization 
 augmentation part      199.5811998 magnetization 

  free energy =  -0.143770676889E+04  energy without entropy=  -0.143760617441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5645: real time    0.5646
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0625: real time    0.0626
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17489.82422-17038.99669-17054.62013  -211.11749  -408.82947  -193.09556
  Hartree  2339.92638  2703.81634  2601.57152  -179.30226  -367.59128  -214.08807
  E(xc)   -3988.61877 -3988.96884 -3988.52537     0.41495    -0.64790    -0.38364
  Local    2850.37244  2040.35541  2157.97330   393.55147   774.62085   416.07739
  n-local -2675.96314 -2675.96314 -2675.96314     0.00000     0.00000     0.00000
  augment  1408.12493  1408.12493  1408.12493     0.00000     0.00000     0.00000
  Kinetic 10505.38196 10493.62700 10489.90997    -4.76329     2.66852     0.24145
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.23190   -33.63646   -37.16040    -1.21661     0.22073     8.75158
  in kB     -18.63404   -23.89394   -26.39719    -0.86423     0.15680     6.21676
  external pressure =      -22.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.24 kB
  Total+kin.     0.800      -5.715      -7.810      -2.179      -1.791       7.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70676889 eV

  energy  without entropy=    -1437.60617441  energy(sigma->0) =    -1437.67323740
 
 d Force = 0.2685612E+00[ 0.145E+00, 0.393E+00]  d Energy = 0.2681567E+00 0.405E-03
 d Force = 0.5721881E+00[-0.114E+01, 0.228E+01]  d Ewald  = 0.5721611E+00 0.270E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.706769  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.308081 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5360: real time    0.6197
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4671.00       4565.81

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4698: real time   15.7838


--------------------------------------- Iteration   3681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0639
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7629: real time    3.7634
       DOS:  cpu time    0.0020: real time    0.0311
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0021: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time    3.8957: real time    3.9923

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3021191E+00  (-0.4945257E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.5772499 magnetization 

  free energy =  -0.143800886466E+04  energy without entropy=  -0.143790482399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0974
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6112: real time    3.6503
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7439: real time    3.8132

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6901478E-02  (-0.7797973E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.5720226 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  2.1622  2.1622  1.8115  1.6416  1.2187  1.2187  1.2328  0.9924  0.9924  0.8572
  0.8572  0.8653  0.8653  0.8135  0.6775  0.6775  0.4906  0.4906  0.5604  0.5604
  0.4991  0.4991  0.2663  0.3229  0.3229  0.4389  0.4389  0.2957  0.3351  0.3351
  0.3829  0.3829  0.3447  0.4366  0.3984  0.3984

  free energy =  -0.143801576614E+04  energy without entropy=  -0.143791183784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0662
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5250: real time    3.5254
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6553: real time    3.6859

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2805842E-03  (-0.4720770E-03)
 number of electron     895.9999633 magnetization 
 augmentation part      199.5702781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.2164  2.2164  1.7610  1.5006  1.5006  1.2077  1.2077  1.2487  0.8431  0.8431
  0.9212  0.9212  0.9214  0.8212  0.4906  0.4906  0.6394  0.6394  0.5763  0.5763
  0.4954  0.4954  0.3094  0.3094  0.2688  0.4987  0.4987  0.4447  0.4447  0.2954
  0.3658  0.3658  0.3503  0.3503  0.3511  0.4171  0.4171

  free energy =  -0.143801604673E+04  energy without entropy=  -0.143791246326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3681(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0668
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2406: real time    2.2409
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3047: real time    2.3351

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3156882E-04  (-0.6295235E-04)
 number of electron     895.9999633 magnetization 
 augmentation part      199.5702781 magnetization 

  free energy =  -0.143801601516E+04  energy without entropy=  -0.143791229400E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.2078: real time    0.2078
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17493.22410-17035.76691-17055.93497  -207.20312  -397.02308  -191.79086
  Hartree  2336.77178  2707.32703  2600.31894  -178.67062  -358.32490  -215.27636
  E(xc)   -3988.31928 -3988.59729 -3988.17391     0.40969    -0.41508    -0.40894
  Local    2856.08000  2033.14489  2159.75094   389.08546   753.08365   415.96661
  n-local -2675.82432 -2675.82432 -2675.82432     0.00000     0.00000     0.00000
  augment  1408.12203  1408.12203  1408.12203     0.00000     0.00000     0.00000
  Kinetic 10504.18290 10492.39342 10488.99115    -4.84479     2.70017     0.62679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.84247   -34.83263   -38.38162    -1.22338     0.02076     9.11724
  in kB     -19.77812   -24.74364   -27.26470    -0.86904     0.01475     6.47651
  external pressure =      -23.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -5.18 kB
  Total+kin.    -0.180      -6.540      -8.833      -2.278      -1.854       7.941


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.01601516 eV

  energy  without entropy=    -1437.91229400  energy(sigma->0) =    -1437.98144144
 
 d Force = 0.3093553E+00[ 0.184E+00, 0.435E+00]  d Energy = 0.3092463E+00 0.109E-03
 d Force = 0.1484740E+01[-0.237E+00, 0.321E+01]  d Ewald  = 0.1484755E+01-0.157E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.016015  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.617328 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5282: real time    0.5837
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4672.83       4563.00

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5645: real time   15.9187


--------------------------------------- Iteration   3682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0675
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7935: real time    3.7938
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9244: real time    3.9521

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3348781E+00  (-0.4361989E-02)
 number of electron     895.9999562 magnetization 
 augmentation part      199.5584244 magnetization 

  free energy =  -0.143835092483E+04  energy without entropy=  -0.143824512525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0719
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6628: real time    3.6636
       DOS:  cpu time    0.0021: real time    0.0075
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7940: real time    3.8646

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6748409E-02  (-0.7478896E-02)
 number of electron     895.9999561 magnetization 
 augmentation part      199.5516393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.2566  2.2566  1.7297  1.7086  1.7086  1.2319  1.2319  1.2457  0.9759  0.9759
  0.8386  0.8386  0.8716  0.8716  0.7206  0.7206  0.4887  0.4887  0.6199  0.6199
  0.6704  0.6704  0.4607  0.4607  0.3009  0.3009  0.2695  0.4934  0.3463  0.3463
  0.3242  0.3242  0.4360  0.4360  0.3474  0.3603  0.3603  0.4273  0.4273

  free energy =  -0.143835767324E+04  energy without entropy=  -0.143825183891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.1093
    SETDIJ:  cpu time    0.0254: real time    0.0545
     EDDAV:  cpu time    3.6419: real time    3.6423
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7712: real time    3.8460

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2486680E-03  (-0.4968832E-03)
 number of electron     895.9999561 magnetization 
 augmentation part      199.5532431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1794  2.1283  1.7658  1.6798  1.6798  1.3609  1.3609  1.0992  1.0992  0.9521
  0.9521  0.8214  0.6638  0.6638  0.6458  0.6458  0.6367  0.4946  0.4946  0.4711
  0.4711  0.4667  0.4667  0.3310  0.3310  0.2918  0.2918  0.3692  0.3692  0.3430
  0.3430  0.3143  0.3820  0.3820  0.3647

  free energy =  -0.143835792191E+04  energy without entropy=  -0.143825205783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3682(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4062: real time    2.4065
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4705: real time    2.5046

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.9807984E-05  (-0.7570609E-04)
 number of electron     895.9999561 magnetization 
 augmentation part      199.5532431 magnetization 

  free energy =  -0.143835791210E+04  energy without entropy=  -0.143825203004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17495.99511-17032.77003-17058.49223  -202.96470  -385.22120  -189.95528
  Hartree  2333.97223  2710.35185  2598.58988  -177.48819  -349.00403  -215.84424
  E(xc)   -3988.01022 -3988.22948 -3987.79535     0.42508    -0.15520    -0.42910
  Local    2860.74042  2026.46663  2163.09383   383.75733   731.47833   414.57897
  n-local -2675.45057 -2675.45057 -2675.45057     0.00000     0.00000     0.00000
  augment  1408.09042  1408.09042  1408.09042     0.00000     0.00000     0.00000
  Kinetic 10502.60553 10491.00027 10487.85261    -4.93984     2.69264     1.12170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.67879   -36.17238   -39.74290    -1.21032    -0.20946     9.47205
  in kB     -21.08257   -25.69535   -28.23169    -0.85976    -0.14879     6.72855
  external pressure =      -25.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -6.25 kB
  Total+kin.    -1.311      -7.472      -9.969      -2.336      -1.918       8.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.35791210 eV

  energy  without entropy=    -1438.25203004  energy(sigma->0) =    -1438.32261808
 
 d Force = 0.3422620E+00[ 0.215E+00, 0.469E+00]  d Energy = 0.3418969E+00 0.365E-03
 d Force = 0.2331612E+01[ 0.588E+00, 0.408E+01]  d Ewald  = 0.2331656E+01-0.433E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.357912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.959225 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5315: real time    0.5886
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4673.53       4565.11

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.9083: real time   16.2531


--------------------------------------- Iteration   3683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7883: real time    3.7886
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9188: real time    3.9458

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3597996E+00  (-0.4288769E-02)
 number of electron     895.9999579 magnetization 
 augmentation part      199.5389725 magnetization 

  free energy =  -0.143871772151E+04  energy without entropy=  -0.143861152389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6406: real time    3.6410
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7792: real time    3.8082

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6109836E-02  (-0.7019547E-02)
 number of electron     895.9999578 magnetization 
 augmentation part      199.5353855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.1749  2.1749  1.9040  1.7083  1.7083  1.4506  1.4506  1.1046  1.1046  0.9516
  0.9516  0.8361  0.8361  0.8476  0.6599  0.6599  0.6458  0.5005  0.5005  0.4896
  0.4896  0.3388  0.3388  0.2950  0.2950  0.4400  0.4400  0.2943  0.3216  0.3216
  0.3767  0.3767  0.4519  0.4519  0.3913  0.3913  0.3847

  free energy =  -0.143872383135E+04  energy without entropy=  -0.143861749070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0646
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5308: real time    3.5311
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6692: real time    3.6901

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1735768E-03  (-0.5039749E-03)
 number of electron     895.9999578 magnetization 
 augmentation part      199.5376888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.1882  2.1882  1.8964  1.7110  1.7110  1.4644  1.4644  1.1082  1.1082  0.8889
  0.8889  0.9519  0.9519  0.8577  0.6470  0.6470  0.6329  0.5049  0.5049  0.5243
  0.5243  0.3034  0.3034  0.4593  0.4593  0.3844  0.3844  0.3225  0.3225  0.2912
  0.2912  0.2943  0.4530  0.4530  0.3999  0.3999  0.3676  0.3676

  free energy =  -0.143872400492E+04  energy without entropy=  -0.143861785634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3683(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0642
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2653: real time    2.2655
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3385: real time    2.3579

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.3612950E-06  (-0.6041195E-04)
 number of electron     895.9999578 magnetization 
 augmentation part      199.5376888 magnetization 

  free energy =  -0.143872400456E+04  energy without entropy=  -0.143861784618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17498.02176-17030.09016-17062.22637  -198.46403  -373.47461  -187.59971
  Hartree  2330.90250  2713.24291  2596.61791  -176.28480  -339.49214  -216.16068
  E(xc)   -3987.67128 -3987.83047 -3987.37163     0.46043     0.11905    -0.44666
  Local    2864.90513  2020.16548  2167.66345   378.15245   709.72898   412.33672
  n-local -2674.88144 -2674.88144 -2674.88144     0.00000     0.00000     0.00000
  augment  1408.11886  1408.11886  1408.11886     0.00000     0.00000     0.00000
  Kinetic 10500.83727 10489.49161 10486.60653    -5.01612     2.68503     1.75271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.44219   -37.41469   -41.10417    -1.15207    -0.43370     9.88239
  in kB     -22.33522   -26.57783   -29.19868    -0.81838    -0.30808     7.02003
  external pressure =      -26.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -7.28 kB
  Total+kin.    -2.380      -8.341     -11.114      -2.336      -1.959       8.535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.72400456 eV

  energy  without entropy=    -1438.61784618  energy(sigma->0) =    -1438.68861844
 
 d Force = 0.3666480E+00[ 0.238E+00, 0.495E+00]  d Energy = 0.3660925E+00 0.556E-03
 d Force = 0.3080871E+01[ 0.131E+01, 0.485E+01]  d Ewald  = 0.3080957E+01-0.864E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1311


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.724005  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.325317 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5321: real time    0.5979
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4675.78       4567.50

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6544: real time   15.9116


--------------------------------------- Iteration   3684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0623
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7652: real time    3.7655
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8924: real time    3.9178

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3737285E+00  (-0.4000235E-02)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5271708 magnetization 

  free energy =  -0.143909773341E+04  energy without entropy=  -0.143899341229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0630
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6711: real time    3.6715
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8082: real time    3.8288

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6886248E-02  (-0.7672601E-02)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5224158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1659  2.1659  1.8744  1.6484  1.6484  1.3785  1.3785  1.0716  1.0716  0.9153
  0.8243  0.8243  0.7812  0.7226  0.7226  0.5868  0.5868  0.5200  0.5200  0.4577
  0.4577  0.3896  0.3896  0.2966  0.2966  0.2878  0.2878  0.3409  0.3409  0.4504
  0.4504  0.4669  0.4116  0.3650  0.3542

  free energy =  -0.143910461965E+04  energy without entropy=  -0.143900050376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0655
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4275: real time    3.4278
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5650: real time    3.5878

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3051649E-03  (-0.4759771E-03)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5217935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1722  2.1722  1.8757  1.6490  1.6490  1.3751  1.3751  1.0802  1.0802  0.9194
  0.7837  0.7837  0.8252  0.8252  0.8278  0.5947  0.5947  0.5478  0.5478  0.4453
  0.4453  0.2966  0.2966  0.3752  0.3752  0.2818  0.2950  0.3427  0.3427  0.4944
  0.4944  0.4615  0.4615  0.3481  0.3481  0.4118

  free energy =  -0.143910492482E+04  energy without entropy=  -0.143900091082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3684(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0635
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1567: real time    2.1570
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2299: real time    2.2491

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2428947E-04  (-0.5165296E-04)
 number of electron     895.9999676 magnetization 
 augmentation part      199.5217935 magnetization 

  free energy =  -0.143910494911E+04  energy without entropy=  -0.143900083639E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0629: real time    0.0751
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17499.19860-17027.79614-17067.04625  -193.76521  -361.82745  -184.74313
  Hartree  2328.12375  2715.63673  2594.12344  -174.64755  -330.06115  -215.64841
  E(xc)   -3987.31767 -3987.42064 -3986.91619     0.51335     0.39774    -0.45675
  Local    2867.84142  2014.61130  2173.75477   371.87552   688.08695   408.70290
  n-local -2674.17819 -2674.17819 -2674.17819     0.00000     0.00000     0.00000
  augment  1408.18366  1408.18366  1408.18366     0.00000     0.00000     0.00000
  Kinetic 10498.91115 10487.87344 10485.25657    -5.09242     2.71816     2.47914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.26596   -38.72133   -42.45366    -1.11631    -0.68574    10.33375
  in kB     -23.63075   -27.50601   -30.15731    -0.79298    -0.48712     7.34066
  external pressure =      -27.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -8.33 kB
  Total+kin.    -3.486      -9.263     -12.255      -2.326      -2.004       8.878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.10494911 eV

  energy  without entropy=    -1439.00083639  energy(sigma->0) =    -1439.07024487
 
 d Force = 0.3816334E+00[ 0.251E+00, 0.512E+00]  d Energy = 0.3809445E+00 0.689E-03
 d Force = 0.3702790E+01[ 0.189E+01, 0.551E+01]  d Ewald  = 0.3702896E+01-0.105E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0135

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.104949  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.706262 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5256: real time    0.6805
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4677.61       4565.81

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.4378: real time   15.7772


--------------------------------------- Iteration   3685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0725
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8462: real time    3.8465
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9748: real time    4.0099

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3790667E+00  (-0.4036672E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5123322 magnetization 

  free energy =  -0.143948399147E+04  energy without entropy=  -0.143938478335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0633
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6506: real time    3.6509
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8091

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7337297E-02  (-0.7966144E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5053241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1962  2.1962  1.8745  1.6562  1.6562  1.3616  1.3616  1.2276  1.2276  0.9944
  0.9944  0.8361  0.8361  0.8858  0.8472  0.6025  0.6025  0.5927  0.5927  0.4565
  0.4565  0.5348  0.5017  0.5017  0.3762  0.3762  0.2909  0.2909  0.4506  0.4506
  0.3531  0.3531  0.2713  0.3088  0.3433  0.3433  0.4037  0.4127

  free energy =  -0.143949132877E+04  energy without entropy=  -0.143939191994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4689: real time    3.4691
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6012: real time    3.6285

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3402833E-03  (-0.4540098E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5070823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2072  2.2072  1.8745  1.6652  1.6652  1.3109  1.3109  1.3601  1.3601  0.9819
  0.9819  0.9052  0.8499  0.8499  0.7857  0.7069  0.7069  0.5960  0.5960  0.4894
  0.4894  0.5180  0.5180  0.2907  0.2907  0.2665  0.3803  0.3803  0.3351  0.3351
  0.4387  0.4387  0.4510  0.4510  0.3100  0.3291  0.3495  0.3983  0.4174

  free energy =  -0.143949166905E+04  energy without entropy=  -0.143939246028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3685(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1896: real time    2.1899
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2528: real time    2.2803

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3261743E-04  (-0.5035139E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5070823 magnetization 

  free energy =  -0.143949170167E+04  energy without entropy=  -0.143939235478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17499.43005-17025.94401-17072.84011  -188.93074  -350.32020  -181.40962
  Hartree  2325.52705  2717.43377  2591.35966  -172.53924  -320.63274  -214.72737
  E(xc)   -3986.95895 -3987.00790 -3986.44591     0.58399     0.68263    -0.46287
  Local    2869.64494  2009.99862  2180.98983   364.98358   666.60123   404.14624
  n-local -2673.37758 -2673.37758 -2673.37758     0.00000     0.00000     0.00000
  augment  1408.28245  1408.28245  1408.28245     0.00000     0.00000     0.00000
  Kinetic 10496.90123 10486.15979 10483.84291    -5.15978     2.77913     3.28539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.04239   -40.08633   -43.82022    -1.06219    -0.88995    10.83177
  in kB     -24.89265   -28.47565   -31.12805    -0.75453    -0.63218     7.69443
  external pressure =      -28.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -9.40 kB
  Total+kin.    -4.555     -10.235     -13.409      -2.279      -2.002       9.253


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.49170167 eV

  energy  without entropy=    -1439.39235478  energy(sigma->0) =    -1439.45858604
 
 d Force = 0.3871804E+00[ 0.255E+00, 0.519E+00]  d Energy = 0.3867526E+00 0.428E-03
 d Force = 0.4172413E+01[ 0.232E+01, 0.603E+01]  d Ewald  = 0.4172559E+01-0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.491702  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.093014 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5248: real time    0.5850
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4681.12       4570.73

    ORTHCH:  cpu time    0.2542: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5554: real time   15.7873


--------------------------------------- Iteration   3686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0644
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7822: real time    3.7825
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9096: real time    3.9366

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3747574E+00  (-0.4261412E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4975969 magnetization 

  free energy =  -0.143986642644E+04  energy without entropy=  -0.143977377321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6530: real time    3.6533
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7979: real time    3.8173

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8007770E-02  (-0.8667767E-02)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4888162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.0922  2.0922  2.0758  1.5854  1.5854  1.3318  1.3318  1.1242  1.1242  1.1078
  0.8687  0.8687  0.8175  0.7117  0.7117  0.5744  0.5744  0.5342  0.5342  0.5415
  0.5415  0.2760  0.2760  0.4112  0.4112  0.4908  0.2780  0.4134  0.4134  0.3347
  0.3347  0.3311  0.3601  0.3601  0.3967  0.3967

  free energy =  -0.143987443422E+04  energy without entropy=  -0.143978203857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3758: real time    3.3761
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5051: real time    3.5330

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3570130E-03  (-0.4899797E-03)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4906840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0949  2.0949  2.0776  1.6063  1.6063  1.3733  1.3733  1.1354  1.1354  1.1330
  0.8431  0.8431  0.8079  0.7378  0.7378  0.5671  0.5671  0.5709  0.5709  0.5302
  0.5302  0.2643  0.2643  0.4125  0.4125  0.4476  0.4476  0.4219  0.4219  0.2927
  0.2927  0.3818  0.3818  0.3422  0.3422  0.3387  0.3387

  free energy =  -0.143987479123E+04  energy without entropy=  -0.143978233402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3686(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1877: real time    2.1880
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2587: real time    2.2784

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3046507E-04  (-0.5370443E-04)
 number of electron     895.9999986 magnetization 
 augmentation part      199.4906840 magnetization 

  free energy =  -0.143987482169E+04  energy without entropy=  -0.143978232645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5646: real time    0.5649
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17498.63449-17024.57306-17079.47687  -184.02110  -338.98950  -177.63374
  Hartree  2323.13456  2719.08839  2588.56261  -170.17469  -311.28859  -213.24148
  E(xc)   -3986.62105 -3986.60707 -3985.98193     0.66793     0.96493    -0.46451
  Local    2870.18801  2005.97013  2189.04719   357.71743   645.34284   398.51619
  n-local -2672.46884 -2672.46884 -2672.46884     0.00000     0.00000     0.00000
  augment  1408.38114  1408.38114  1408.38114     0.00000     0.00000     0.00000
  Kinetic 10494.90519 10484.30849 10482.36270    -5.21299     2.91471     4.12818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.74695   -41.53231   -45.20547    -1.02343    -1.05561    11.30465
  in kB     -26.10350   -29.50282   -32.11208    -0.72700    -0.74986     8.03035
  external pressure =      -29.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -10.47 kB
  Total+kin.    -5.571     -11.276     -14.575      -2.222      -1.961       9.605


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.87482169 eV

  energy  without entropy=    -1439.78232645  energy(sigma->0) =    -1439.84398994
 
 d Force = 0.3833753E+00[ 0.250E+00, 0.517E+00]  d Energy = 0.3831200E+00 0.255E-03
 d Force = 0.4469863E+01[ 0.257E+01, 0.637E+01]  d Ewald  = 0.4469999E+01-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.874822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.476134 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5252: real time    0.5807
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4681.27       4569.89

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4064: real time   15.6272


--------------------------------------- Iteration   3687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0587
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7517: real time    3.7521
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.8999

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3616118E+00  (-0.4822940E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4800797 magnetization 

  free energy =  -0.144023640306E+04  energy without entropy=  -0.144015159589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0935
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6801: real time    3.6805
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0087: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8696

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8632713E-02  (-0.9260862E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4735762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.0751  2.0751  2.0751  1.6344  1.6344  1.4365  1.4365  1.1877  1.1877  1.1866
  0.9625  0.9625  0.7716  0.7716  0.7692  0.6473  0.6473  0.5043  0.5043  0.5254
  0.5254  0.5290  0.5290  0.2374  0.4170  0.4170  0.2868  0.2868  0.4710  0.3294
  0.3294  0.3023  0.3280  0.4166  0.4166  0.3706  0.3706  0.3907  0.3907

  free energy =  -0.144024503578E+04  energy without entropy=  -0.144016043183E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4076: real time    3.4080
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5368: real time    3.5625

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3924322E-03  (-0.4852392E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4745175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1269  2.1269  1.6713  1.6713  1.6363  1.6363  1.2160  1.2160  1.2145  1.0852
  0.8406  0.8406  0.8377  0.7045  0.7045  0.5203  0.5203  0.5344  0.5344  0.4542
  0.4542  0.3823  0.3823  0.2479  0.3331  0.3331  0.2857  0.2857  0.3023  0.3023
  0.4183  0.4183  0.4501  0.4130  0.4130

  free energy =  -0.144024542821E+04  energy without entropy=  -0.144016048521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3687(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0647
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2372: real time    2.2374
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3006: real time    2.3301

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3888335E-04  (-0.5062803E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4745175 magnetization 

  free energy =  -0.144024546709E+04  energy without entropy=  -0.144016058452E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0635: real time    0.0643
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17496.74609-17023.70684-17086.81046  -179.09102  -327.86886  -173.45942
  Hartree  2321.22699  2720.30520  2585.42317  -167.41425  -302.13662  -211.32176
  E(xc)   -3986.30761 -3986.22083 -3985.52943     0.76702     1.24028    -0.46163
  Local    2869.13055  2002.84537  2198.11167   350.02285   624.46970   392.03667
  n-local -2671.52110 -2671.52110 -2671.52110     0.00000     0.00000     0.00000
  augment  1408.47590  1408.47590  1408.47590     0.00000     0.00000     0.00000
  Kinetic 10493.00726 10482.38562 10480.90688    -5.25659     3.13546     4.96353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.36557   -43.06816   -46.57484    -0.97200    -1.16004    11.75739
  in kB     -27.25330   -30.59382   -33.08482    -0.69047    -0.82405     8.35196
  external pressure =      -30.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -11.55 kB
  Total+kin.    -6.527     -12.391     -15.724      -2.137      -1.869       9.937


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.24546709 eV

  energy  without entropy=    -1440.16058452  energy(sigma->0) =    -1440.21717290
 
 d Force = 0.3710733E+00[ 0.236E+00, 0.506E+00]  d Energy = 0.3706454E+00 0.428E-03
 d Force = 0.4578813E+01[ 0.263E+01, 0.653E+01]  d Ewald  = 0.4578935E+01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1312


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.245467  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.846780 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5299: real time    0.7498
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4682.11       4573.83

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4681: real time   16.0115


--------------------------------------- Iteration   3688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0645
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7571: real time    3.7574
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8858: real time    3.9126

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3422954E+00  (-0.4176277E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.4650877 magnetization 

  free energy =  -0.144058772363E+04  energy without entropy=  -0.144050934549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6833: real time    3.6836
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8193: real time    3.8458

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7547229E-02  (-0.8169790E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.4593832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1308  2.1308  1.7561  1.7561  1.6347  1.6347  1.2317  1.2317  1.1970  1.1331
  0.9995  0.9995  0.7871  0.7060  0.7060  0.6332  0.6332  0.5704  0.5704  0.4620
  0.4620  0.3802  0.3802  0.3039  0.3039  0.2523  0.4063  0.4063  0.3347  0.3347
  0.3085  0.3085  0.3254  0.4815  0.4277  0.4277  0.4141

  free energy =  -0.144059527086E+04  energy without entropy=  -0.144051731444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4020: real time    3.4024
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5312: real time    3.5602

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3415752E-03  (-0.4501522E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.4607964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1450  2.1450  1.7637  1.7637  1.6799  1.6799  1.2175  1.2175  1.2149  1.1355
  1.0104  1.0104  0.7084  0.7084  0.7777  0.6873  0.6873  0.5604  0.5604  0.5134
  0.5134  0.3655  0.3655  0.4157  0.4157  0.2523  0.3163  0.3163  0.3335  0.3335
  0.3068  0.3068  0.3451  0.4221  0.4221  0.3892  0.4559  0.4361

  free energy =  -0.144059561243E+04  energy without entropy=  -0.144051744224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3688(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0641
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2156: real time    2.2158
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2873: real time    2.3072

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3326408E-04  (-0.5034266E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.4607964 magnetization 

  free energy =  -0.144059564569E+04  energy without entropy=  -0.144051755036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17493.71937-17023.35197-17094.68300  -174.19071  -316.98980  -168.94252
  Hartree  2319.97950  2721.03940  2582.25684  -164.42517  -293.08045  -208.98722
  E(xc)   -3986.01822 -3985.84934 -3985.09293     0.87472     1.50702    -0.45183
  Local    2866.38490  2000.82394  2207.82543   342.07234   603.92919   384.80009
  n-local -2670.63921 -2670.63921 -2670.63921     0.00000     0.00000     0.00000
  augment  1408.60080  1408.60080  1408.60080     0.00000     0.00000     0.00000
  Kinetic 10491.31914 10480.46063 10479.54641    -5.26535     3.44954     5.72751
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.72393   -44.54723   -47.81713    -0.93418    -1.18450    12.14604
  in kB     -28.21822   -31.64449   -33.96729    -0.66360    -0.84142     8.62804
  external pressure =      -31.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -12.52 kB
  Total+kin.    -7.301     -13.478     -16.775      -2.044      -1.714      10.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.59564569 eV

  energy  without entropy=    -1440.51755036  energy(sigma->0) =    -1440.56961392
 
 d Force = 0.3507862E+00[ 0.215E+00, 0.487E+00]  d Energy = 0.3501786E+00 0.608E-03
 d Force = 0.4490683E+01[ 0.249E+01, 0.649E+01]  d Ewald  = 0.4490789E+01-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.595646  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.196958 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5231: real time    0.6071
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36887.91 KBytes
  max/ min on nodes  :       4683.38       4572.70

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.4553: real time   15.7175


--------------------------------------- Iteration   3689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0621
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7979: real time    3.7982
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9245: real time    3.9497

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3136573E+00  (-0.4702073E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.4551538 magnetization 

  free energy =  -0.144090926974E+04  energy without entropy=  -0.144083627004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0635
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6562: real time    3.6565
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7858: real time    3.8151

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7972956E-02  (-0.8595172E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.4462061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2109  2.2109  1.8555  1.7458  1.7458  1.5154  1.1890  1.1890  1.0820  0.8945
  0.8945  0.7913  0.7913  0.7873  0.6119  0.6119  0.5959  0.5959  0.5495  0.4425
  0.4425  0.3612  0.3612  0.2700  0.3149  0.3149  0.4563  0.3177  0.3177  0.4171
  0.4171  0.3883  0.3883  0.3620  0.3620

  free energy =  -0.144091724269E+04  energy without entropy=  -0.144084415236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0794
    SETDIJ:  cpu time    0.0268: real time    0.0270
     EDDAV:  cpu time    3.4156: real time    3.4159
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5637: real time    3.5910

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3739714E-03  (-0.4657875E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.4481448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.2053  2.2053  1.9229  1.7226  1.7226  1.5164  1.2087  1.2087  1.1304  0.9723
  0.9723  0.7960  0.7960  0.7769  0.6104  0.6104  0.5798  0.5798  0.5603  0.4782
  0.4782  0.3597  0.3597  0.4128  0.4128  0.2693  0.3173  0.3173  0.3164  0.3164
  0.4536  0.4084  0.4084  0.4172  0.3546  0.3546

  free energy =  -0.144091761666E+04  energy without entropy=  -0.144084464356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3689(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0664
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time    2.2134: real time    2.2136
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2858: real time    2.3097

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3193465E-04  (-0.5081240E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.4481448 magnetization 

  free energy =  -0.144091764860E+04  energy without entropy=  -0.144084459732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0399: real time    0.0428
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17489.53019-17023.49695-17102.92762  -169.36401  -306.38367  -164.14957
  Hartree  2319.13991  2721.40095  2579.05012  -161.06676  -284.14798  -206.34222
  E(xc)   -3985.76710 -3985.50403 -3984.68833     0.99045     1.75963    -0.43788
  Local    2862.08625  1999.71471  2217.96435   333.75254   583.78680   377.00488
  n-local -2669.84895 -2669.84895 -2669.84895     0.00000     0.00000     0.00000
  augment  1408.73804  1408.73804  1408.73804     0.00000     0.00000     0.00000
  Kinetic 10489.91530 10478.60040 10478.35353    -5.23467     3.85959     6.37167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.89821   -46.02732   -48.99035    -0.92246    -1.12562    12.44688
  in kB     -29.05238   -32.69589   -34.80069    -0.65527    -0.79959     8.84175
  external pressure =      -32.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -13.43 kB
  Total+kin.    -7.949     -14.576     -17.766      -1.956      -1.496      10.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.91764860 eV

  energy  without entropy=    -1440.84459732  energy(sigma->0) =    -1440.89329817
 
 d Force = 0.3225303E+00[ 0.185E+00, 0.460E+00]  d Energy = 0.3220029E+00 0.527E-03
 d Force = 0.4200301E+01[ 0.215E+01, 0.626E+01]  d Ewald  = 0.4200372E+01-0.703E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1505


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0185

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.917649  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.518961 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6716
    FEWALD:  cpu time    0.0078: real time    0.0081

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4677.47       4572.98

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.989
     LOOP+:  cpu time   15.4982: real time   15.8889


--------------------------------------- Iteration   3690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0650
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7302: real time    3.7305
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8562: real time    3.8848

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2789622E+00  (-0.4297344E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4438178 magnetization 

  free energy =  -0.144119657890E+04  energy without entropy=  -0.144112668784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0672
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6800: real time    3.6803
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8100: real time    3.8421

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7595511E-02  (-0.8190477E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4371243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2008  2.2008  2.0319  1.7464  1.7464  1.5357  1.2284  1.2284  1.1915  1.1915
  0.8291  0.8291  0.8672  0.8672  0.6041  0.6041  0.5630  0.5630  0.6186  0.6186
  0.5742  0.4323  0.4323  0.3616  0.3616  0.2698  0.3105  0.3105  0.3233  0.3233
  0.3916  0.3916  0.4309  0.4309  0.4201  0.4201  0.3554  0.3554

  free energy =  -0.144120417441E+04  energy without entropy=  -0.144113416270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3756: real time    3.3759
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5064: real time    3.5367

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3444813E-03  (-0.4236131E-03)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4379269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.1710  2.1710  2.0919  1.7786  1.7786  1.5428  1.2220  1.2220  1.2261  1.2261
  0.9261  0.9261  0.8577  0.8577  0.6296  0.6296  0.6530  0.6530  0.5450  0.5450
  0.5448  0.3958  0.3958  0.4579  0.4579  0.2648  0.3451  0.3451  0.3178  0.3178
  0.4360  0.4204  0.4204  0.4173  0.4173  0.3514  0.3514  0.3153  0.3338

  free energy =  -0.144120451889E+04  energy without entropy=  -0.144113480163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3690(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0677
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1471: real time    2.1473
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2205: real time    2.2434

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2671635E-04  (-0.4189150E-04)
 number of electron     895.9999956 magnetization 
 augmentation part      199.4379269 magnetization 

  free energy =  -0.144120454561E+04  energy without entropy=  -0.144113478881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17484.17852-17024.11615-17111.37163  -164.64533  -296.08303  -159.15881
  Hartree  2319.12912  2721.24007  2576.06940  -157.55651  -275.48918  -203.38689
  E(xc)   -3985.56011 -3985.19815 -3984.32452     1.11373     1.99380    -0.42092
  Local    2855.95526  1999.75161  2228.22708   325.32396   564.24086   368.73710
  n-local -2669.21817 -2669.21817 -2669.21817     0.00000     0.00000     0.00000
  augment  1408.87144  1408.87144  1408.87144     0.00000     0.00000     0.00000
  Kinetic 10488.76835 10476.86196 10477.32940    -5.16379     4.35084     6.86120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.86412   -47.43887   -50.04849    -0.92793    -0.98670    12.63168
  in kB     -29.73852   -33.69859   -35.55236    -0.65916    -0.70091     8.97302
  external pressure =      -33.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -14.25 kB
  Total+kin.    -8.456     -15.635     -18.663      -1.867      -1.221      10.539


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.20454561 eV

  energy  without entropy=    -1441.13478881  energy(sigma->0) =    -1441.18129334
 
 d Force = 0.2873335E+00[ 0.149E+00, 0.425E+00]  d Energy = 0.2868970E+00 0.437E-03
 d Force = 0.3711932E+01[ 0.161E+01, 0.582E+01]  d Ewald  = 0.3711948E+01-0.160E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.204546  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.805858 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5275: real time    0.5842
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4676.91       4569.33

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3365: real time   15.5712


--------------------------------------- Iteration   3691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0611
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7567: real time    3.7570
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8824: real time    3.9092

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2377079E+00  (-0.4812448E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.4364580 magnetization 

  free energy =  -0.144144222683E+04  energy without entropy=  -0.144137457448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0707
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6046: real time    3.6052
       DOS:  cpu time    0.0020: real time    0.0054
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7423: real time    3.7701

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8177453E-02  (-0.8807234E-02)
 number of electron     895.9999824 magnetization 
 augmentation part      199.4297279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.2451  2.1591  1.8104  1.8104  1.4245  1.4245  1.1565  1.1565  1.0640  1.0640
  0.9076  0.9076  0.7343  0.7343  0.4880  0.4880  0.6001  0.6001  0.4916  0.4916
  0.5236  0.4155  0.4155  0.3671  0.3671  0.2645  0.3044  0.3044  0.4295  0.4295
  0.3369  0.3369  0.3743  0.3743  0.3912  0.3912

  free energy =  -0.144145040429E+04  energy without entropy=  -0.144138279253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0631
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3551: real time    3.3555
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4868: real time    3.5145

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3834068E-03  (-0.4766164E-03)
 number of electron     895.9999824 magnetization 
 augmentation part      199.4299710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.2451  2.1465  1.8569  1.8569  1.4309  1.4309  1.1591  1.1591  1.0891  1.0891
  0.8833  0.8833  0.8139  0.8139  0.6518  0.6518  0.4943  0.4943  0.4285  0.4285
  0.5061  0.4913  0.4913  0.3818  0.3818  0.2918  0.2918  0.3761  0.3761  0.2693
  0.4352  0.3400  0.3400  0.3999  0.3999  0.3716  0.3716

  free energy =  -0.144145078769E+04  energy without entropy=  -0.144138329848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3691(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1729: real time    2.1732
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2475: real time    2.2716

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4139576E-04  (-0.5163429E-04)
 number of electron     895.9999824 magnetization 
 augmentation part      199.4299710 magnetization 

  free energy =  -0.144145082909E+04  energy without entropy=  -0.144138337379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5660: real time    0.5672
    STRESS:  cpu time    0.2076: real time    0.2076
    FORCOR:  cpu time    0.0638: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17477.69012-17025.16760-17119.84236  -160.06218  -286.12186  -154.06021
  Hartree  2319.78698  2720.95404  2573.20886  -153.75542  -267.15267  -200.20266
  E(xc)   -3985.40583 -3984.94274 -3984.01608     1.24013     2.20908    -0.39788
  Local    2848.13119  2000.44963  2238.48078   316.64396   545.39040   360.20850
  n-local -2668.75289 -2668.75289 -2668.75289     0.00000     0.00000     0.00000
  augment  1408.98293  1408.98293  1408.98293     0.00000     0.00000     0.00000
  Kinetic 10487.89270 10475.28881 10476.50617    -5.03560     4.88950     7.14879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.68651   -48.81931   -51.06407    -0.96912    -0.78555    12.69655
  in kB     -30.32271   -34.67920   -36.27378    -0.68842    -0.55802     9.01910
  external pressure =      -33.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -15.02 kB
  Total+kin.    -8.870     -16.682     -19.516      -1.793      -0.903      10.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.45082909 eV

  energy  without entropy=    -1441.38337379  energy(sigma->0) =    -1441.42834399
 
 d Force = 0.2467441E+00[ 0.108E+00, 0.385E+00]  d Energy = 0.2462835E+00 0.461E-03
 d Force = 0.3033929E+01[ 0.879E+00, 0.519E+01]  d Ewald  = 0.3033898E+01 0.310E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    1.2025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.450829  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.052142 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5295: real time    0.6087
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4672.27       4570.03

    ORTHCH:  cpu time    0.2524: real time    0.2524
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3216: real time   18.4053


--------------------------------------- Iteration   3692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0661
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7319: real time    3.7325
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8675: real time    3.8902

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1916682E+00  (-0.5641800E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4288368 magnetization 

  free energy =  -0.144164245588E+04  energy without entropy=  -0.144157692118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0722
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6016: real time    3.6020
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7330: real time    3.7701

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9269027E-02  (-0.9881875E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4233548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.2506  2.1147  2.0254  1.5911  1.5911  1.4889  1.2330  1.2330  1.1134  1.1134
  0.9149  0.9149  0.8541  0.8541  0.7135  0.7135  0.4454  0.4454  0.5238  0.5238
  0.5690  0.5690  0.4063  0.4063  0.3312  0.3312  0.4252  0.4252  0.2831  0.3134
  0.3134  0.4413  0.4413  0.3734  0.3734  0.3391  0.3505  0.4081  0.4081

  free energy =  -0.144165172491E+04  energy without entropy=  -0.144158631604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0686
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4063: real time    3.4067
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5406: real time    3.5722

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4376869E-03  (-0.5378724E-03)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4238705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.2445  2.2445  1.8487  1.8487  1.5869  1.3188  1.1822  1.1822  1.0254  1.0254
  0.9143  0.9143  0.6852  0.6852  0.6031  0.6031  0.5070  0.5070  0.5459  0.3809
  0.3809  0.3975  0.3975  0.4256  0.4256  0.2599  0.3513  0.3513  0.3139  0.3430
  0.3430  0.3950  0.3950  0.3976  0.3679

  free energy =  -0.144165216259E+04  energy without entropy=  -0.144158660433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3692(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0670
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1722: real time    2.1724
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2365: real time    2.2671

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3745615E-04  (-0.5463522E-04)
 number of electron     895.9999766 magnetization 
 augmentation part      199.4238705 magnetization 

  free energy =  -0.144165220005E+04  energy without entropy=  -0.144158667924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17470.11543-17026.59390-17128.17095  -155.63315  -276.53776  -148.95245
  Hartree  2321.03929  2720.33473  2570.86418  -149.68813  -259.15427  -196.93793
  E(xc)   -3985.29589 -3984.74083 -3983.75960     1.37231     2.40425    -0.37143
  Local    2838.80440  2001.98562  2248.22165   307.76224   527.28232   351.67970
  n-local -2668.47648 -2668.47648 -2668.47648     0.00000     0.00000     0.00000
  augment  1409.09250  1409.09250  1409.09250     0.00000     0.00000     0.00000
  Kinetic 10487.25791 10473.97816 10475.92436    -4.88866     5.44839     7.23032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.32518   -50.05167   -51.93582    -1.07539    -0.55708    12.64822
  in kB     -30.77640   -35.55462   -36.89304    -0.76392    -0.39573     8.98476
  external pressure =      -34.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -15.68 kB
  Total+kin.    -9.165     -17.632     -20.252      -1.757      -0.571      10.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.65220005 eV

  energy  without entropy=    -1441.58667924  energy(sigma->0) =    -1441.63035978
 
 d Force = 0.2019136E+00[ 0.634E-01, 0.340E+00]  d Energy = 0.2013710E+00 0.543E-03
 d Force = 0.2180300E+01[-0.201E-01, 0.438E+01]  d Ewald  = 0.2180213E+01 0.874E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.652200  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.253513 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5405: real time    0.5889
    FEWALD:  cpu time    0.0078: real time    0.0103

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4668.47       4571.58

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3334: real time   15.5750


--------------------------------------- Iteration   3693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0823
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6601: real time    3.6605
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7924: real time    3.8349

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1441103E+00  (-0.4611406E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.4258334 magnetization 

  free energy =  -0.144179627286E+04  energy without entropy=  -0.144173278871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0859
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6294: real time    3.6298
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.8119

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8274567E-02  (-0.8895990E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.4203824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2593  2.2593  1.8477  1.8477  1.3628  1.3628  1.4951  1.4137  1.0461  1.0461
  0.8952  0.8952  0.7352  0.7352  0.6197  0.6197  0.6182  0.6182  0.3836  0.3836
  0.5347  0.4222  0.4222  0.4124  0.4124  0.2753  0.3296  0.3296  0.4675  0.4258
  0.4258  0.3108  0.3504  0.3504  0.3827  0.3827  0.3701

  free energy =  -0.144180454743E+04  energy without entropy=  -0.144174108310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0657
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3461: real time    3.3464
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4800: real time    3.5092

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3372645E-03  (-0.4657686E-03)
 number of electron     895.9999790 magnetization 
 augmentation part      199.4209472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.2458  2.2458  1.8483  1.8483  1.4412  1.4412  1.3637  1.3637  1.0794  1.0794
  0.8914  0.8914  0.8073  0.8073  0.6495  0.6495  0.6147  0.6147  0.3838  0.3838
  0.5322  0.4258  0.4258  0.4394  0.4394  0.4247  0.4247  0.2773  0.3344  0.3344
  0.3065  0.3531  0.3531  0.4174  0.4174  0.3883  0.3883  0.3678

  free energy =  -0.144180488470E+04  energy without entropy=  -0.144174150370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3693(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1691: real time    2.1694
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2330: real time    2.2637

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3846740E-04  (-0.5324183E-04)
 number of electron     895.9999790 magnetization 
 augmentation part      199.4209472 magnetization 

  free energy =  -0.144180492316E+04  energy without entropy=  -0.144174144904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5557: real time    0.5558
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17461.52969-17028.32572-17136.19565  -151.36736  -267.36996  -143.94029
  Hartree  2323.15454  2719.28664  2568.95795  -145.38567  -251.41041  -193.51719
  E(xc)   -3985.22490 -3984.59364 -3983.55457     1.50586     2.58430    -0.33948
  Local    2827.81820  2004.43665  2257.40259   298.69492   509.90319   343.19774
  n-local -2668.36649 -2668.36649 -2668.36649     0.00000     0.00000     0.00000
  augment  1409.20009  1409.20009  1409.20009     0.00000     0.00000     0.00000
  Kinetic 10486.85800 10472.98465 10475.59080    -4.71245     5.98159     7.10385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.72173   -51.00930   -52.59676    -1.26470    -0.31129    12.50464
  in kB     -31.05809   -36.23488   -37.36254    -0.89839    -0.22113     8.88277
  external pressure =      -34.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -16.17 kB
  Total+kin.    -9.300     -18.392     -20.822      -1.772      -0.233      10.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.80492316 eV

  energy  without entropy=    -1441.74144904  energy(sigma->0) =    -1441.78376512
 
 d Force = 0.1531900E+00[ 0.142E-01, 0.292E+00]  d Energy = 0.1527231E+00 0.467E-03
 d Force = 0.1171047E+01[-0.107E+01, 0.341E+01]  d Ewald  = 0.1170889E+01 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0082

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.804923  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.406236 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5326: real time    0.5904
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36883.41 KBytes
  max/ min on nodes  :       4665.66       4573.55

    ORTHCH:  cpu time    0.2533: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.2162: real time   15.5118


--------------------------------------- Iteration   3694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0647
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6855: real time    3.6859
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8221: real time    3.8435

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9139368E-01  (-0.4954638E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.4246967 magnetization 

  free energy =  -0.144189627838E+04  energy without entropy=  -0.144183519754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.6392: real time    3.6395
       DOS:  cpu time    0.0021: real time    0.0324
    CHARGE:  cpu time    0.0567: real time    0.0726
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8447

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9216914E-02  (-0.9803848E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.4214250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1334  2.1334  1.8014  1.6052  1.6052  1.3090  1.2045  1.2045  1.0392  1.0392
  1.0358  0.7332  0.7332  0.5946  0.5946  0.5363  0.5363  0.6241  0.4756  0.4756
  0.3911  0.3911  0.4490  0.4490  0.3963  0.3963  0.2760  0.2760  0.4167  0.4167
  0.3350  0.3350  0.3553  0.3553  0.3979

  free energy =  -0.144190549529E+04  energy without entropy=  -0.144184453839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0815
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.4361: real time    3.4534
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5706: real time    3.6322

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4266546E-03  (-0.5124099E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.4202469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1188  2.1188  1.8917  1.6136  1.6136  1.3813  1.2249  1.2249  1.0462  1.0462
  1.0342  0.8441  0.7617  0.6418  0.6418  0.5767  0.5767  0.3882  0.3882  0.4918
  0.4918  0.5476  0.5476  0.4437  0.4437  0.2782  0.2782  0.3944  0.3944  0.3959
  0.3959  0.3448  0.3448  0.3978  0.3606  0.3606

  free energy =  -0.144190592195E+04  energy without entropy=  -0.144184502998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3694(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2588: real time    2.2590
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3230: real time    2.3535

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3140167E-04  (-0.5952846E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.4202469 magnetization 

  free energy =  -0.144190595335E+04  energy without entropy=  -0.144184505514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5695: real time    0.5698
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0635: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17452.03247-17030.28212-17143.76668  -147.26362  -258.65978  -139.13218
  Hartree  2326.18256  2718.24126  2567.48703  -140.77588  -244.17086  -190.19312
  E(xc)   -3985.18964 -3984.49863 -3983.40249     1.64290     2.74815    -0.30349
  Local    2815.25249  2007.30242  2265.92012   289.37229   493.57049   335.13710
  n-local -2668.39563 -2668.39563 -2668.39563     0.00000     0.00000     0.00000
  augment  1409.32073  1409.32073  1409.32073     0.00000     0.00000     0.00000
  Kinetic 10486.63862 10472.28739 10475.49397    -4.52637     6.45970     6.80363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.85482   -51.65606   -52.97443    -1.55067    -0.05230    12.31193
  in kB     -31.15263   -36.69431   -37.63082    -1.10153    -0.03716     8.74588
  external pressure =      -35.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -16.46 kB
  Total+kin.    -9.262     -18.935     -21.175      -1.851       0.104      10.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.90595335 eV

  energy  without entropy=    -1441.84505514  energy(sigma->0) =    -1441.88565395
 
 d Force = 0.1012240E+00[-0.381E-01, 0.241E+00]  d Energy = 0.1010302E+00 0.194E-03
 d Force = 0.3065704E-01[-0.225E+01, 0.231E+01]  d Ewald  = 0.3042791E-01 0.229E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.905953  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.507266 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5235: real time    0.5767
    FEWALD:  cpu time    0.0077: real time    0.0085

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4667.20       4573.83

    ORTHCH:  cpu time    0.2533: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4553: real time   15.7502


--------------------------------------- Iteration   3695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7329: real time    3.7332
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8611: real time    3.8880

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3795259E-01  (-0.4714482E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.4280441 magnetization 

  free energy =  -0.144194387454E+04  energy without entropy=  -0.144188625556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0709
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6571: real time    3.6579
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7882: real time    3.8239

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9108860E-02  (-0.9742207E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.4257781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1290  2.1290  1.9972  1.6214  1.6214  1.3737  1.3737  1.1917  1.1917  1.0645
  1.0645  0.9530  0.8087  0.6697  0.6697  0.5763  0.5763  0.5360  0.5360  0.5572
  0.2385  0.4183  0.4183  0.4530  0.4530  0.4295  0.4295  0.4759  0.4759  0.3014
  0.4110  0.4110  0.3444  0.3444  0.3562  0.3810  0.3810  0.3987

  free energy =  -0.144195298340E+04  energy without entropy=  -0.144189512092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0708
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4389: real time    3.4392
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    3.5702: real time    3.6185

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3955933E-03  (-0.4898108E-03)
 number of electron     895.9999875 magnetization 
 augmentation part      199.4230183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.1328  2.1328  2.0053  1.6192  1.6192  1.3881  1.3881  1.2386  1.2386  1.0761
  1.0761  0.9737  0.7816  0.6670  0.6670  0.6607  0.6607  0.5839  0.5839  0.5794
  0.5794  0.2385  0.4634  0.4634  0.4097  0.4097  0.4355  0.4355  0.3739  0.3739
  0.4377  0.4377  0.3344  0.3344  0.3384  0.3550  0.3901  0.3901  0.4019

  free energy =  -0.144195337899E+04  energy without entropy=  -0.144189565784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3695(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0277
     EDDAV:  cpu time    2.1565: real time    2.1572
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2198: real time    2.2586

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1979223E-04  (-0.5276401E-04)
 number of electron     895.9999875 magnetization 
 augmentation part      199.4230183 magnetization 

  free energy =  -0.144195339878E+04  energy without entropy=  -0.144189553615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17441.74833-17032.37322-17150.74754  -143.31021  -250.45141  -134.63680
  Hartree  2330.00966  2716.91652  2566.69490  -136.04618  -237.42751  -186.89634
  E(xc)   -3985.19635 -3984.46583 -3983.31404     1.77748     2.89250    -0.26666
  Local    2801.27989  2010.72481  2273.33944   279.98862   478.27810   327.50544
  n-local -2668.56818 -2668.56818 -2668.56818     0.00000     0.00000     0.00000
  augment  1409.42515  1409.42515  1409.42515     0.00000     0.00000     0.00000
  Kinetic 10486.54965 10471.88602 10475.62720    -4.29264     6.88080     6.36214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.87999   -52.08620   -53.17454    -1.88293     0.17248    12.06777
  in kB     -31.17051   -36.99986   -37.77297    -1.33756     0.12253     8.57244
  external pressure =      -35.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -16.63 kB
  Total+kin.    -9.165     -19.325     -21.386      -1.958       0.402       9.881


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.95339878 eV

  energy  without entropy=    -1441.89553615  energy(sigma->0) =    -1441.93411124
 
 d Force = 0.4744738E-01[-0.917E-01, 0.187E+00]  d Energy = 0.4744543E-01 0.195E-05
 d Force =-0.1212145E+01[-0.352E+01, 0.109E+01]  d Ewald  =-0.1212430E+01 0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.953399  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.554711 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5456: real time    0.6017
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4665.38       4572.56

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4101: real time   15.7084


--------------------------------------- Iteration   3696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0685
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7370: real time    3.7373
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8671: real time    3.8956

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1742077E-01  (-0.5148987E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.4307334 magnetization 

  free energy =  -0.144193595822E+04  energy without entropy=  -0.144188162814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6567: real time    3.6570
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7875: real time    3.8187

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9886394E-02  (-0.1057106E-01)
 number of electron     895.9999963 magnetization 
 augmentation part      199.4247843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.0561  2.0561  1.7908  1.7908  1.3628  1.3628  1.1818  1.1818  1.0575  1.0575
  0.8370  0.8370  0.7519  0.7519  0.7864  0.5573  0.5573  0.5405  0.5405  0.4339
  0.4339  0.4117  0.4117  0.3013  0.3013  0.2768  0.5640  0.4133  0.4133  0.4810
  0.4810  0.3658  0.3658  0.4113  0.4113  0.4117

  free energy =  -0.144194584461E+04  energy without entropy=  -0.144189171922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0692
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5062: real time    3.5065
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6369: real time    3.6701

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3912615E-03  (-0.5527963E-03)
 number of electron     895.9999963 magnetization 
 augmentation part      199.4248990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.0869  2.0869  1.7804  1.7804  1.3132  1.3132  1.2483  1.1200  1.1200  1.1142
  0.7885  0.7885  0.8632  0.8632  0.7701  0.6006  0.6006  0.6089  0.6089  0.5862
  0.4365  0.4365  0.4626  0.4626  0.3055  0.3055  0.3782  0.3782  0.2957  0.4172
  0.4172  0.3623  0.3623  0.4570  0.4243  0.4243  0.4117

  free energy =  -0.144194623587E+04  energy without entropy=  -0.144189235961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3696(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2624: real time    2.2626
       DOS:  cpu time    0.0018: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3271: real time    2.3590

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3553314E-04  (-0.5644007E-04)
 number of electron     895.9999963 magnetization 
 augmentation part      199.4248990 magnetization 

  free energy =  -0.144194627141E+04  energy without entropy=  -0.144189247106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17430.82341-17034.50216-17157.01701  -139.48403  -242.79038  -130.55972
  Hartree  2334.35083  2715.26395  2566.36390  -131.12095  -230.90385  -183.52525
  E(xc)   -3985.25852 -3984.51326 -3983.30701     1.91479     3.02052    -0.22671
  Local    2786.18620  2014.52418  2279.61614   270.45665   463.81774   320.30910
  n-local -2668.83637 -2668.83637 -2668.83637     0.00000     0.00000     0.00000
  augment  1409.44918  1409.44918  1409.44918     0.00000     0.00000     0.00000
  Kinetic 10486.57279 10471.74561 10475.96984    -4.03229     7.21519     5.80507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.99077   -52.50033   -53.39280    -2.26584     0.35922    11.80250
  in kB     -31.24920   -37.29404   -37.92801    -1.60956     0.25518     8.38400
  external pressure =      -35.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -16.81 kB
  Total+kin.    -9.146     -19.703     -21.594      -2.099       0.657       9.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.94627141 eV

  energy  without entropy=    -1441.89247106  energy(sigma->0) =    -1441.92833796
 
 d Force =-0.7131679E-02[-0.146E+00, 0.132E+00]  d Energy =-0.7127374E-02-0.431E-05
 d Force =-0.2526461E+01[-0.485E+01,-0.198E+00]  d Ewald  =-0.2526809E+01 0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.946271  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.547584 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5325: real time    0.5865
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4662.28       4571.86

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5918: real time   15.8418


--------------------------------------- Iteration   3697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0657
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7389: real time    3.7392
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8693: real time    3.8949

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7365259E-01  (-0.6365369E-02)
 number of electron     896.0000004 magnetization 
 augmentation part      199.4305893 magnetization 

  free energy =  -0.144187258329E+04  energy without entropy=  -0.144182411134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.0888
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6715: real time    3.6719
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8235: real time    3.8553

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1098482E-01  (-0.1164195E-01)
 number of electron     896.0000004 magnetization 
 augmentation part      199.4269797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.0779  2.0779  1.9196  1.7174  1.3188  1.3188  1.3641  1.3641  1.3471  1.0886
  0.9276  0.9276  0.7854  0.7854  0.7304  0.7304  0.6772  0.4769  0.4769  0.5634
  0.5634  0.6028  0.4133  0.4133  0.3128  0.3128  0.3014  0.4322  0.4322  0.4822
  0.4779  0.4779  0.4321  0.4321  0.3591  0.3841  0.3841  0.4159  0.4159

  free energy =  -0.144188356810E+04  energy without entropy=  -0.144183474827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4810: real time    3.4813
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6102: real time    3.6441

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4545196E-03  (-0.5903095E-03)
 number of electron     896.0000004 magnetization 
 augmentation part      199.4285427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.0332  2.0332  1.8451  1.6433  1.3819  1.3819  1.1587  1.1587  1.1810  0.9506
  0.9506  0.6279  0.6279  0.6854  0.6854  0.5988  0.5988  0.5255  0.5255  0.4855
  0.4855  0.4189  0.4189  0.4095  0.4095  0.2999  0.2999  0.5304  0.3936  0.3936
  0.3624  0.3624  0.4204  0.4204  0.4579

  free energy =  -0.144188402262E+04  energy without entropy=  -0.144183523961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3697(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0781
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2467: real time    2.2469
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3102: real time    2.3531

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3632546E-04  (-0.5871529E-04)
 number of electron     896.0000004 magnetization 
 augmentation part      199.4285427 magnetization 

  free energy =  -0.144188405895E+04  energy without entropy=  -0.144183522897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.42485-17036.56896-17162.46857  -135.75105  -235.71992  -127.00062
  Hartree  2339.27820  2713.63348  2566.78294  -126.07085  -224.96104  -180.39134
  E(xc)   -3985.35739 -3984.61594 -3983.36667     2.05011     3.13242    -0.18727
  Local    2770.22007  2018.39639  2284.49187   260.80838   450.60754   313.92642
  n-local -2669.18953 -2669.18953 -2669.18953     0.00000     0.00000     0.00000
  augment  1409.43741  1409.43741  1409.43741     0.00000     0.00000     0.00000
  Kinetic 10486.73785 10471.85224 10476.55986    -3.72361     7.47253     5.18323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.92971   -52.68640   -53.38417    -2.68702     0.53153    11.53042
  in kB     -31.20583   -37.42621   -37.92188    -1.90875     0.37758     8.19073
  external pressure =      -35.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -16.85 kB
  Total+kin.    -9.025     -19.914     -21.625      -2.267       0.881       9.305


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.88405895 eV

  energy  without entropy=    -1441.83522897  energy(sigma->0) =    -1441.86778229
 
 d Force =-0.6198150E-01[-0.201E+00, 0.773E-01]  d Energy =-0.6221246E-01 0.231E-03
 d Force =-0.3879716E+01[-0.622E+01,-0.154E+01]  d Ewald  =-0.3880126E+01 0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.884059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.485372 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5244: real time    0.5814
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4658.77       4572.42

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5456: real time   15.8152


--------------------------------------- Iteration   3698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0644
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7172: real time    3.7175
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8456: real time    3.8716

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1281242E+00  (-0.6743287E-02)
 number of electron     895.9999984 magnetization 
 augmentation part      199.4378971 magnetization 

  free energy =  -0.144175589838E+04  energy without entropy=  -0.144171285451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0690
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6910: real time    3.6913
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8279: real time    3.8538

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1096399E-01  (-0.1159389E-01)
 number of electron     895.9999984 magnetization 
 augmentation part      199.4355321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.0509  2.0509  1.7694  1.7694  1.5186  1.5186  1.2172  1.2172  1.0039  1.0039
  0.9925  0.9925  0.6736  0.6736  0.6154  0.6154  0.6336  0.6336  0.6054  0.4193
  0.4193  0.4897  0.4897  0.4494  0.4494  0.2789  0.4873  0.4873  0.3054  0.4034
  0.4034  0.4218  0.4218  0.3604  0.3604  0.3895  0.3895

  free energy =  -0.144176686237E+04  energy without entropy=  -0.144172403307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4893: real time    3.4897
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6192: real time    3.6538

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4687445E-03  (-0.6260789E-03)
 number of electron     895.9999984 magnetization 
 augmentation part      199.4345364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.0388  2.0388  1.7895  1.7895  1.5462  1.5462  1.2493  1.2493  1.0388  1.0388
  0.9520  0.9520  0.7547  0.7547  0.6688  0.6688  0.4998  0.4998  0.5998  0.5998
  0.4200  0.4200  0.5221  0.5221  0.2996  0.2996  0.3063  0.4201  0.4201  0.4610
  0.4610  0.4895  0.4895  0.3392  0.4055  0.4055  0.3975  0.3975

  free energy =  -0.144176733112E+04  energy without entropy=  -0.144172449392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3698(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3072: real time    2.3074
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3704: real time    2.4024

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2366363E-04  (-0.6872242E-04)
 number of electron     895.9999984 magnetization 
 augmentation part      199.4345364 magnetization 

  free energy =  -0.144176735478E+04  energy without entropy=  -0.144172452757E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17407.74044-17038.47123-17167.01241  -132.06619  -229.28130  -124.04847
  Hartree  2345.05325  2711.95110  2567.92387  -120.83987  -219.57086  -177.31169
  E(xc)   -3985.48451 -3984.76692 -3983.48389     2.18367     3.22741    -0.14699
  Local    2753.32842  2022.34722  2287.96307   250.97640   438.63760   308.23929
  n-local -2669.62575 -2669.62575 -2669.62575     0.00000     0.00000     0.00000
  augment  1409.42583  1409.42583  1409.42583     0.00000     0.00000     0.00000
  Kinetic 10487.05212 10472.17709 10477.40682    -3.37138     7.64800     4.51268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.62256   -52.59414   -53.03394    -3.11736     0.66086    11.24482
  in kB     -30.98764   -37.36068   -37.67309    -2.21444     0.46944     7.98785
  external pressure =      -35.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -16.69 kB
  Total+kin.    -8.751     -19.920     -21.399      -2.441       1.050       8.988


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.76735478 eV

  energy  without entropy=    -1441.72452757  energy(sigma->0) =    -1441.75307904
 
 d Force =-0.1164385E+00[-0.256E+00, 0.230E-01]  d Energy =-0.1167042E+00 0.266E-03
 d Force =-0.5238221E+01[-0.759E+01,-0.288E+01]  d Ewald  =-0.5238658E+01 0.437E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.767355  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.368667 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5403: real time    0.6020
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4653.00       4573.69

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6388: real time   15.9036


--------------------------------------- Iteration   3699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0707
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7460: real time    3.7463
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8772: real time    3.9079

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1814506E+00  (-0.6561144E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.4468969 magnetization 

  free energy =  -0.144158588054E+04  energy without entropy=  -0.144154981038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0715
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6665: real time    3.6669
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7971: real time    3.8332

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1096211E-01  (-0.1155806E-01)
 number of electron     895.9999885 magnetization 
 augmentation part      199.4438229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.0866  2.0065  1.9405  1.5804  1.5804  1.2577  1.2577  1.2622  0.9754  0.9754
  0.7832  0.7832  0.8244  0.8244  0.5425  0.5425  0.5137  0.5137  0.4381  0.4381
  0.5479  0.5479  0.4970  0.4970  0.5150  0.3128  0.3128  0.3244  0.4133  0.4133
  0.3767  0.3767  0.4341  0.3842  0.4052

  free energy =  -0.144159684265E+04  energy without entropy=  -0.144156069804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0668
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4936: real time    3.4939
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6245: real time    3.6556

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4455270E-03  (-0.6176888E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.4447032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0928  1.9853  1.9263  1.6184  1.6184  1.3213  1.3213  1.1178  0.9688  0.9688
  0.8203  0.8203  0.8741  0.8741  0.5669  0.5669  0.4486  0.4486  0.5973  0.5973
  0.4722  0.4722  0.3425  0.3425  0.4753  0.4753  0.5173  0.3337  0.3337  0.3368
  0.4244  0.4244  0.3814  0.4172  0.4172  0.4342

  free energy =  -0.144159728817E+04  energy without entropy=  -0.144156113238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3699(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3216: real time    2.3218
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3858: real time    2.4180

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4145233E-04  (-0.6819334E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.4447032 magnetization 

  free energy =  -0.144159732963E+04  energy without entropy=  -0.144156118254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5674: real time    0.5677
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.97307-17040.10606-17170.57376  -128.37409  -223.51108  -121.77892
  Hartree  2351.45923  2710.51289  2569.77975  -115.40496  -214.65165  -174.69680
  E(xc)   -3985.63207 -3984.96017 -3983.65636     2.31375     3.30878    -0.11205
  Local    2735.94993  2026.00271  2289.98046   240.89462   427.91895   303.70945
  n-local -2670.19263 -2670.19263 -2670.19263     0.00000     0.00000     0.00000
  augment  1409.43880  1409.43880  1409.43880     0.00000     0.00000     0.00000
  Kinetic 10487.53579 10472.73706 10478.54167    -2.96579     7.74106     3.85495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.04551   -52.19889   -52.31355    -3.53647     0.80606    10.97662
  in kB     -30.57773   -37.07991   -37.16136    -2.51216     0.57259     7.79733
  external pressure =      -34.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -16.30 kB
  Total+kin.    -8.310     -19.700     -20.897      -2.610       1.203       8.673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.59732963 eV

  energy  without entropy=    -1441.56118254  energy(sigma->0) =    -1441.58528060
 
 d Force =-0.1696255E+00[-0.309E+00,-0.304E-01]  d Energy =-0.1700252E+00 0.400E-03
 d Force =-0.6570195E+01[-0.893E+01,-0.421E+01]  d Ewald  =-0.6570675E+01 0.481E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.597330  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.198642 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5299: real time    0.5861
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4647.23       4573.83

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6379: real time   15.9018


--------------------------------------- Iteration   3700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0658
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7602: real time    3.7606
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9172

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2300762E+00  (-0.4717271E-02)
 number of electron     895.9999750 magnetization 
 augmentation part      199.4600450 magnetization 

  free energy =  -0.144136721196E+04  energy without entropy=  -0.144133801221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6540: real time    3.6544
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8174

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9052639E-02  (-0.9652174E-02)
 number of electron     895.9999750 magnetization 
 augmentation part      199.4538722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.1391  2.0354  1.9429  1.6450  1.6450  1.3129  1.3129  1.1038  1.1038  0.9467
  0.9467  0.8111  0.8111  0.6463  0.6463  0.8217  0.4337  0.4337  0.4833  0.4833
  0.5371  0.5371  0.6016  0.6016  0.2404  0.4863  0.4863  0.3261  0.3261  0.4925
  0.4013  0.4013  0.4039  0.4039  0.3594  0.4002  0.4002  0.4367

  free energy =  -0.144137626460E+04  energy without entropy=  -0.144134741145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0683
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4302: real time    3.4304
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5605: real time    3.5936

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3644148E-03  (-0.5098277E-03)
 number of electron     895.9999750 magnetization 
 augmentation part      199.4560872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.1458  2.0703  1.8847  1.6513  1.6513  1.3180  1.3180  1.1170  1.1170  0.9376
  0.9376  0.8310  0.8310  0.8709  0.6414  0.6414  0.5665  0.5665  0.4423  0.4423
  0.6094  0.6094  0.4856  0.4856  0.2434  0.4794  0.4794  0.5182  0.3969  0.3969
  0.3343  0.3343  0.3279  0.4065  0.4065  0.4397  0.3943  0.3943  0.3791

  free energy =  -0.144137662901E+04  energy without entropy=  -0.144134745752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3700(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0657
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1604: real time    2.1607
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2230: real time    2.2535

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3355340E-04  (-0.5381542E-04)
 number of electron     895.9999750 magnetization 
 augmentation part      199.4560872 magnetization 

  free energy =  -0.144137666257E+04  energy without entropy=  -0.144134761092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0407: real time    0.0410
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.33966-17041.37319-17173.09386  -124.61084  -218.43919  -120.25033
  Hartree  2358.13571  2708.71243  2572.30356  -109.75649  -210.36430  -172.00382
  E(xc)   -3985.81139 -3985.19933 -3983.88859     2.44519     3.37256    -0.07903
  Local    2718.53184  2029.73806  2290.38101   230.55741   418.60029   299.80311
  n-local -2670.89857 -2670.89857 -2670.89857     0.00000     0.00000     0.00000
  augment  1409.43938  1409.43938  1409.43938     0.00000     0.00000     0.00000
  Kinetic 10488.19933 10473.55269 10479.96076    -2.56001     7.74577     3.20379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.37485   -51.66002   -51.42780    -3.92475     0.91513    10.67373
  in kB     -30.10132   -36.69712   -36.53216    -2.78798     0.65007     7.58217
  external pressure =      -34.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -15.82 kB
  Total+kin.    -7.828     -19.364     -20.263      -2.763       1.300       8.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.37666257 eV

  energy  without entropy=    -1441.34761092  energy(sigma->0) =    -1441.36697869
 
 d Force =-0.2202906E+00[-0.359E+00,-0.815E-01]  d Energy =-0.2206671E+00 0.376E-03
 d Force =-0.7845459E+01[-0.102E+02,-0.549E+01]  d Ewald  =-0.7845923E+01 0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.376663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.977975 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5240: real time    0.5791
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4646.67       4574.53

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4103: real time   15.6507


--------------------------------------- Iteration   3701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0661
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7809: real time    3.7813
       DOS:  cpu time    0.0021: real time    0.1492
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9101: real time    4.0850

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2785559E+00  (-0.5225014E-02)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4708899 magnetization 

  free energy =  -0.144109807312E+04  energy without entropy=  -0.144107596013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.1371
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6785: real time    3.6789
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8177: real time    3.9074

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1011820E-01  (-0.1070593E-01)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4678987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.2414  1.9706  1.9182  1.7237  1.2470  1.2257  1.2257  1.0271  1.0271  0.9200
  0.9200  0.8977  0.8977  0.5972  0.5972  0.4856  0.4856  0.6857  0.5292  0.5292
  0.4681  0.4681  0.5183  0.4770  0.4770  0.2766  0.3487  0.3487  0.3112  0.4283
  0.4283  0.3615  0.3615  0.3599  0.3956  0.3956

  free energy =  -0.144110819132E+04  energy without entropy=  -0.144108630333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0656
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4345: real time    3.4349
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5632: real time    3.5939

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4268862E-03  (-0.5543827E-03)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4683991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.2173  2.0911  1.8892  1.7031  1.2675  1.2675  1.2662  1.0894  1.0894  0.9551
  0.9551  0.9034  0.9034  0.5923  0.5923  0.4828  0.4828  0.6746  0.5512  0.5512
  0.4922  0.4922  0.4560  0.4560  0.2800  0.3548  0.3548  0.4355  0.4355  0.4470
  0.4470  0.3160  0.3605  0.3605  0.4013  0.4013  0.3730

  free energy =  -0.144110861821E+04  energy without entropy=  -0.144108641170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3701(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0658
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1779: real time    2.1781
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2496: real time    2.2720

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4218034E-04  (-0.5986118E-04)
 number of electron     895.9999720 magnetization 
 augmentation part      199.4683991 magnetization 

  free energy =  -0.144110866039E+04  energy without entropy=  -0.144108652267E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17373.06255-17042.17870-17174.52881  -120.70534  -214.08786  -119.49756
  Hartree  2365.09134  2707.05690  2575.59487  -104.02366  -206.52662  -169.49997
  E(xc)   -3986.02529 -3985.48818 -3984.18534     2.57189     3.41640    -0.05240
  Local    2701.28181  2032.98497  2289.04898   220.02763   410.52173   296.78925
  n-local -2671.71114 -2671.71114 -2671.71114     0.00000     0.00000     0.00000
  augment  1409.40652  1409.40652  1409.40652     0.00000     0.00000     0.00000
  Kinetic 10488.99232 10474.58769 10481.64064    -2.15544     7.67845     2.59562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.65846   -50.97343   -50.36577    -4.28492     1.00209    10.33494
  in kB     -29.59243   -36.20939   -35.77773    -3.04383     0.71185     7.34151
  external pressure =      -33.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -15.25 kB
  Total+kin.    -7.342     -18.906     -19.490      -2.902       1.348       7.950


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.10866039 eV

  energy  without entropy=    -1441.08652267  energy(sigma->0) =    -1441.10128115
 
 d Force =-0.2677819E+00[-0.406E+00,-0.129E+00]  d Energy =-0.2680022E+00 0.220E-03
 d Force =-0.9036443E+01[-0.114E+02,-0.669E+01]  d Ewald  =-0.9036856E+01 0.412E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.108660  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.709973 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5304: real time    0.5883
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4645.27       4572.84

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5062: real time   15.9556


--------------------------------------- Iteration   3702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7794: real time    3.7797
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9094: real time    3.9363

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3217247E+00  (-0.5318390E-02)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4840234 magnetization 

  free energy =  -0.144078689348E+04  energy without entropy=  -0.144077132678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0697
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6663: real time    3.6666
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7959: real time    3.8303

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1023764E-01  (-0.1080387E-01)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4829581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.2234  1.9523  1.9523  1.5227  1.3854  1.1787  1.1787  1.2463  1.2463  1.0350
  1.0350  0.8864  0.8864  0.4710  0.4710  0.5902  0.5902  0.7294  0.6407  0.6407
  0.5644  0.5644  0.4724  0.4724  0.2966  0.2966  0.3411  0.3411  0.4451  0.4451
  0.3423  0.3820  0.3820  0.4613  0.4613  0.3948  0.3948  0.4591  0.4447

  free energy =  -0.144079713112E+04  energy without entropy=  -0.144078155049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0677
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4188: real time    3.4191
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5586: real time    3.5826

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4341097E-03  (-0.5212467E-03)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4828864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  2.1405  1.9859  1.7845  1.6747  1.4823  1.2538  1.2538  0.9822  0.9822  0.9238
  0.9238  0.5768  0.5768  0.6558  0.6558  0.6732  0.6732  0.4411  0.4411  0.5669
  0.5669  0.4003  0.4003  0.2979  0.2979  0.4127  0.4127  0.4663  0.4663  0.3312
  0.3589  0.3866  0.3866  0.4224  0.4010

  free energy =  -0.144079756523E+04  energy without entropy=  -0.144078198342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3702(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0680
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2474: real time    2.2476
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3114: real time    2.3437

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4314801E-04  (-0.5364668E-04)
 number of electron     895.9999813 magnetization 
 augmentation part      199.4828864 magnetization 

  free energy =  -0.144079760838E+04  energy without entropy=  -0.144078197331E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.36330-17042.43645-17174.84990  -116.58346  -210.47057  -119.53044
  Hartree  2372.45335  2705.55098  2579.44085   -98.15975  -203.29416  -167.27094
  E(xc)   -3986.26428 -3985.82310 -3984.53185     2.69412     3.44303    -0.03245
  Local    2684.33022  2035.64281  2286.20587   209.21544   403.86971   294.74909
  n-local -2672.64501 -2672.64501 -2672.64501     0.00000     0.00000     0.00000
  augment  1409.37163  1409.37163  1409.37163     0.00000     0.00000     0.00000
  Kinetic 10489.88820 10475.84761 10483.51805    -1.78061     7.52057     2.04514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.86067   -50.12301   -49.12184    -4.61425     1.06857     9.96041
  in kB     -29.02571   -35.60529   -34.89410    -3.27777     0.75907     7.07546
  external pressure =      -33.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -14.57 kB
  Total+kin.    -6.827     -18.312     -18.576      -3.028       1.346       7.546


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.79760838 eV

  energy  without entropy=    -1440.78197331  energy(sigma->0) =    -1440.79239669
 
 d Force =-0.3110641E+00[-0.448E+00,-0.174E+00]  d Energy =-0.3110520E+00-0.121E-04
 d Force =-0.1011996E+02[-0.125E+02,-0.778E+01]  d Ewald  =-0.1012031E+02 0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.797608  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.398921 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5401: real time    0.6123
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4640.91       4576.50

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.5585: real time   15.8120


--------------------------------------- Iteration   3703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0676
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    3.8212: real time    3.8215
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9522: real time    3.9795

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3597055E+00  (-0.4871927E-02)
 number of electron     895.9999956 magnetization 
 augmentation part      199.5008275 magnetization 

  free energy =  -0.144043785972E+04  energy without entropy=  -0.144042827315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0707
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6704: real time    3.6707
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8088: real time    3.8366

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9928748E-02  (-0.1051929E-01)
 number of electron     895.9999955 magnetization 
 augmentation part      199.4979651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.1531  1.8342  1.7927  1.7927  1.2177  1.2177  1.1765  1.1765  1.1617  0.9635
  0.9635  0.7429  0.7429  0.7425  0.7425  0.7335  0.5774  0.5774  0.6030  0.6030
  0.3890  0.3890  0.2982  0.2982  0.4676  0.4676  0.4207  0.4207  0.3267  0.4180
  0.4180  0.3667  0.4017  0.4017  0.4274  0.4198  0.3980

  free energy =  -0.144044778846E+04  energy without entropy=  -0.144043819686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0731
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4047: real time    3.4050
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5353: real time    3.5726

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4439103E-03  (-0.5171992E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.4986354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  2.1500  1.8055  1.8055  1.7331  1.3866  1.3866  1.1179  1.1179  1.0243  0.9845
  0.9845  0.7978  0.7978  0.7885  0.7885  0.5697  0.5697  0.6425  0.6425  0.3837
  0.3837  0.4778  0.4778  0.5957  0.2925  0.2925  0.3966  0.3966  0.4913  0.4541
  0.4541  0.3374  0.4051  0.4051  0.3669  0.3940  0.4216  0.4216

  free energy =  -0.144044823238E+04  energy without entropy=  -0.144043862107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3703(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1916: real time    2.1918
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2547: real time    2.2862

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3740698E-04  (-0.5313846E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.4986354 magnetization 

  free energy =  -0.144044826978E+04  energy without entropy=  -0.144043871598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5539: real time    0.5543
    STRESS:  cpu time    0.1968: real time    0.1969
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0432: real time    0.0433
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.45494-17042.07150-17174.04507  -112.17083  -207.58960  -120.33187
  Hartree  2379.76789  2704.03897  2584.24354   -92.18153  -200.67257  -165.21112
  E(xc)   -3986.52881 -3986.20347 -3984.92753     2.81246     3.44823    -0.01897
  Local    2668.23820  2037.73916  2281.35583   198.09486   398.65196   293.54677
  n-local -2673.68063 -2673.68063 -2673.68063     0.00000     0.00000     0.00000
  augment  1409.30349  1409.30349  1409.30349     0.00000     0.00000     0.00000
  Kinetic 10490.88093 10477.38567 10485.60047    -1.45688     7.29100     1.56951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.10535   -49.11979   -47.78138    -4.90191     1.12902     9.55432
  in kB     -28.48916   -34.89265   -33.94189    -3.48211     0.80201     6.78699
  external pressure =      -32.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -13.85 kB
  Total+kin.    -6.373     -17.589     -17.580      -3.137       1.303       7.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.44826978 eV

  energy  without entropy=    -1440.43871598  energy(sigma->0) =    -1440.44508518
 
 d Force =-0.3492559E+00[-0.486E+00,-0.213E+00]  d Energy =-0.3493386E+00 0.827E-04
 d Force =-0.1107818E+02[-0.134E+02,-0.875E+01]  d Ewald  =-0.1107842E+02 0.238E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.448270  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.049582 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5309: real time    0.6082
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4640.20       4582.83

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.5030: real time   15.7792


--------------------------------------- Iteration   3704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0755
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8302: real time    3.8305
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9603: real time    3.9961

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3929453E+00  (-0.5238094E-02)
 number of electron     896.0000142 magnetization 
 augmentation part      199.5146911 magnetization 

  free energy =  -0.144005528708E+04  energy without entropy=  -0.144005145257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0649
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6723: real time    3.6727
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8080: real time    3.8325

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1030671E-01  (-0.1088791E-01)
 number of electron     896.0000142 magnetization 
 augmentation part      199.5159401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.2387  1.9541  1.6827  1.6827  1.4699  1.4699  1.1785  1.1785  0.9251  0.9251
  0.7513  0.7513  0.8169  0.8169  0.6327  0.6327  0.5613  0.5613  0.4754  0.4754
  0.3379  0.3379  0.3913  0.3913  0.3409  0.3409  0.4764  0.4764  0.3860  0.3860
  0.4494  0.4194  0.4014  0.3598  0.3662

  free energy =  -0.144006559379E+04  energy without entropy=  -0.144006177512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0622
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4923: real time    3.4927
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6215: real time    3.6488

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4470968E-03  (-0.5685756E-03)
 number of electron     896.0000142 magnetization 
 augmentation part      199.5146659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.2195  1.9658  1.6496  1.6496  1.5447  1.5447  1.2109  1.2109  0.9603  0.9603
  0.7977  0.7977  0.7435  0.7435  0.6345  0.6345  0.5674  0.5674  0.4823  0.4823
  0.4972  0.4972  0.3656  0.3656  0.2975  0.2975  0.3372  0.3372  0.4616  0.4616
  0.3935  0.3935  0.4291  0.4291  0.3703  0.3660

  free energy =  -0.144006604089E+04  energy without entropy=  -0.144006222142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3704(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0630
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2613: real time    2.2615
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3320: real time    2.3513

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2880558E-04  (-0.5862355E-04)
 number of electron     896.0000142 magnetization 
 augmentation part      199.5146659 magnetization 

  free energy =  -0.144006606969E+04  energy without entropy=  -0.144006216158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.52966-17041.02471-17172.11723  -107.39777  -205.43633  -121.85473
  Hartree  2387.26711  2702.66251  2589.49490   -86.06989  -198.59922  -163.39331
  E(xc)   -3986.81523 -3986.62176 -3985.36071     2.92169     3.43490    -0.00921
  Local    2652.97817  2039.08799  2275.05315   186.58646   394.80667   293.19286
  n-local -2674.76745 -2674.76745 -2674.76745     0.00000     0.00000     0.00000
  augment  1409.22506  1409.22506  1409.22506     0.00000     0.00000     0.00000
  Kinetic 10491.93739 10479.13944 10487.79523    -1.18244     6.97614     1.16194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.33609   -47.93039   -46.30853    -5.14196     1.18216     9.09756
  in kB     -27.94271   -34.04774   -32.89564    -3.65263     0.83976     6.46253
  external pressure =      -31.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -13.04 kB
  Total+kin.    -5.941     -16.712     -16.476      -3.223       1.218       6.667


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.06606969 eV

  energy  without entropy=    -1440.06216158  energy(sigma->0) =    -1440.06476699
 
 d Force =-0.3817791E+00[-0.517E+00,-0.247E+00]  d Energy =-0.3822001E+00 0.421E-03
 d Force =-0.1190005E+02[-0.142E+02,-0.959E+01]  d Ewald  =-0.1190016E+02 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.066070  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.667382 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5246: real time    0.6004
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4632.47       4583.25

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6554: real time   15.9064


--------------------------------------- Iteration   3705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0731
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7824: real time    3.7827
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9130: real time    3.9521

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4199313E+00  (-0.5460595E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5318936 magnetization 

  free energy =  -0.143964610954E+04  energy without entropy=  -0.143964821321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0902
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6758: real time    3.6767
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8217: real time    3.8568

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1014041E-01  (-0.1074478E-01)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5333324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1868  2.0360  1.9260  1.6625  1.6625  1.5460  1.2116  1.2116  0.9791  0.9791
  0.8759  0.8759  0.7953  0.7953  0.6964  0.6964  0.6217  0.6217  0.5413  0.5413
  0.4689  0.4689  0.3098  0.3098  0.3811  0.3811  0.3477  0.3477  0.4533  0.4533
  0.3986  0.3986  0.4566  0.4427  0.3984  0.3779  0.3489  0.3573

  free energy =  -0.143965624995E+04  energy without entropy=  -0.143965798785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0626
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.4037: real time    3.4040
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5341: real time    3.5621

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4460027E-03  (-0.5518835E-03)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5324136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.2092  2.0326  1.9411  1.6976  1.6976  1.6010  1.2108  1.2108  1.0071  1.0071
  0.8634  0.8634  0.8045  0.8045  0.6969  0.6969  0.6551  0.6551  0.6031  0.6031
  0.4772  0.4772  0.4380  0.4380  0.3452  0.3452  0.3221  0.3221  0.3390  0.3390
  0.4786  0.3902  0.3902  0.4369  0.4369  0.3385  0.4150  0.3715  0.3715

  free energy =  -0.143965669595E+04  energy without entropy=  -0.143965867981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3705(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0624
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2123: real time    2.2125
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2753: real time    2.3028

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4396700E-04  (-0.5712554E-04)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5324136 magnetization 

  free energy =  -0.143965673992E+04  energy without entropy=  -0.143965863181E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0599
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5693: real time    0.5696
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.74954-17039.25541-17169.08808  -102.20182  -203.99171  -124.02168
  Hartree  2394.50994  2701.65673  2595.39738   -79.77618  -197.18747  -161.70363
  E(xc)   -3987.11402 -3987.07382 -3985.82326     3.01777     3.40253    -0.00544
  Local    2639.14818  2039.39813  2267.06767   174.57887   392.44328   293.49985
  n-local -2675.88099 -2675.88099 -2675.88099     0.00000     0.00000     0.00000
  augment  1409.14410  1409.14410  1409.14410     0.00000     0.00000     0.00000
  Kinetic 10493.03556 10481.09231 10490.08711    -0.95259     6.58603     0.83199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.53824   -46.55044   -44.72756    -5.33395     1.25267     8.60109
  in kB     -27.37596   -33.06748   -31.77259    -3.78902     0.88984     6.10986
  external pressure =      -30.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -12.16 kB
  Total+kin.    -5.521     -15.675     -15.283      -3.290       1.108       6.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.65673992 eV

  energy  without entropy=    -1439.65863181  energy(sigma->0) =    -1439.65737055
 
 d Force =-0.4087351E+00[-0.543E+00,-0.274E+00]  d Energy =-0.4093298E+00 0.595E-03
 d Force =-0.1257837E+02[-0.149E+02,-0.103E+02]  d Ewald  =-0.1257834E+02-0.316E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.656740  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.258052 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5317: real time    0.5848
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4636.83       4582.83

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4947: real time   15.7707


--------------------------------------- Iteration   3706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8063: real time    3.8067
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9323: real time    3.9565

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4430820E+00  (-0.6689031E-02)
 number of electron     896.0000526 magnetization 
 augmentation part      199.5491999 magnetization 

  free energy =  -0.143921361392E+04  energy without entropy=  -0.143922115414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6536: real time    3.6539
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7918: real time    3.8122

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1137131E-01  (-0.1197603E-01)
 number of electron     896.0000526 magnetization 
 augmentation part      199.5503475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1342  2.1342  2.0867  1.9491  1.2916  1.2103  1.2103  1.0544  1.0544  0.9746
  0.9746  0.7669  0.7669  0.5076  0.5076  0.6051  0.6051  0.5048  0.5048  0.5870
  0.5870  0.2714  0.2714  0.5120  0.3345  0.3345  0.4072  0.4072  0.4414  0.4414
  0.3990  0.3990  0.3312  0.3648  0.3648  0.4070

  free energy =  -0.143922498523E+04  energy without entropy=  -0.143923256385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0688
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4689: real time    3.4692
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6013: real time    3.6327

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4497447E-03  (-0.6365980E-03)
 number of electron     896.0000526 magnetization 
 augmentation part      199.5502762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7703
  2.1532  2.1532  2.0567  1.9718  1.4557  1.2144  1.2144  1.0240  1.0240  0.9802
  0.9802  0.8055  0.8055  0.5339  0.5339  0.5818  0.5818  0.6393  0.6393  0.4429
  0.4429  0.2721  0.2721  0.5330  0.5330  0.3228  0.3228  0.3866  0.3866  0.5198
  0.3669  0.3669  0.3409  0.3661  0.4348  0.4348  0.4085

  free energy =  -0.143922543497E+04  energy without entropy=  -0.143923308371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3706(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3176: real time    2.3179
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3881: real time    2.4064

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2406802E-04  (-0.7005925E-04)
 number of electron     896.0000526 magnetization 
 augmentation part      199.5502762 magnetization 

  free energy =  -0.143922545904E+04  energy without entropy=  -0.143923316514E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.24134-17036.74141-17164.99897   -96.53263  -203.22568  -126.72927
  Hartree  2401.62865  2700.62536  2601.99209   -73.31283  -196.24709  -160.06024
  E(xc)   -3987.41121 -3987.54785 -3986.29428     3.10129     3.34960    -0.00486
  Local    2626.70310  2039.04314  2257.42541   162.04794   391.30342   294.29569
  n-local -2676.93075 -2676.93075 -2676.93075     0.00000     0.00000     0.00000
  augment  1409.09969  1409.09969  1409.09969     0.00000     0.00000     0.00000
  Kinetic 10494.13944 10483.20596 10492.38487    -0.77361     6.13411     0.56462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.64390   -44.87735   -42.95342    -5.46985     1.31436     8.06593
  in kB     -26.74065   -31.87899   -30.51232    -3.88556     0.93367     5.72970
  external pressure =      -29.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =    -11.14 kB
  Total+kin.    -5.066     -14.407     -13.938      -3.332       0.956       5.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.22545904 eV

  energy  without entropy=    -1439.23316514  energy(sigma->0) =    -1439.22802774
 
 d Force =-0.4308416E+00[-0.564E+00,-0.297E+00]  d Energy =-0.4312809E+00 0.439E-03
 d Force =-0.1311149E+02[-0.154E+02,-0.108E+02]  d Ewald  =-0.1311128E+02-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.225459  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.826772 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5242: real time    0.5812
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4639.50       4583.67

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.6440: real time   15.8605


--------------------------------------- Iteration   3707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0608
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8151: real time    3.8155
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9416: real time    3.9657

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4614214E+00  (-0.7413990E-02)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5700412 magnetization 

  free energy =  -0.143876401354E+04  energy without entropy=  -0.143877766177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6720: real time    3.6724
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8046: real time    3.8328

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1211770E-01  (-0.1271603E-01)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5706494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1631  2.1631  2.0575  1.8288  1.5697  1.2423  1.2423  1.1140  1.1140  0.9571
  0.9571  0.8183  0.8183  0.7642  0.7642  0.6530  0.6530  0.5485  0.5485  0.6386
  0.4507  0.4507  0.5182  0.5182  0.2876  0.2876  0.3333  0.3333  0.4116  0.4116
  0.4630  0.4274  0.4274  0.3240  0.3638  0.3638  0.3555  0.3850  0.4098

  free energy =  -0.143877613123E+04  energy without entropy=  -0.143878981503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4277: real time    3.4280
       DOS:  cpu time    0.0019: real time    0.0158
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5598: real time    3.6005

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4594865E-03  (-0.6429834E-03)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5695449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1275  2.1275  2.0232  1.8035  1.1406  1.1406  1.1356  1.1356  0.9831  0.9831
  0.8568  0.8568  0.7788  0.7788  0.6298  0.4523  0.4523  0.5618  0.5618  0.4955
  0.4955  0.3005  0.3005  0.3794  0.3794  0.3902  0.3902  0.3283  0.3283  0.3772
  0.3772  0.4487  0.4487  0.3729  0.4156

  free energy =  -0.143877659072E+04  energy without entropy=  -0.143879005708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3707(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3776: real time    2.3778
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4493: real time    2.4714

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3950349E-04  (-0.7071378E-04)
 number of electron     896.0000566 magnetization 
 augmentation part      199.5695449 magnetization 

  free energy =  -0.143877663022E+04  energy without entropy=  -0.143879013259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17324.08410-17033.48645-17159.90896   -90.35327  -203.09396  -129.84902
  Hartree  2408.36475  2699.14741  2608.76418   -66.80064  -195.73908  -158.45749
  E(xc)   -3987.70167 -3988.03560 -3986.76569     3.16869     3.27805    -0.00372
  Local    2615.83970  2038.30980  2246.57100   149.08791   391.32071   295.44436
  n-local -2677.84256 -2677.84256 -2677.84256     0.00000     0.00000     0.00000
  augment  1409.09161  1409.09161  1409.09161     0.00000     0.00000     0.00000
  Kinetic 10495.23966 10485.43950 10494.66172    -0.63009     5.63906     0.35281
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.72409   -43.00777   -41.06018    -5.52740     1.40477     7.48694
  in kB     -26.08726   -30.55092   -29.16744    -3.92643     0.99789     5.31841
  external pressure =      -28.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =    -10.03 kB
  Total+kin.    -4.626     -12.977     -12.495      -3.333       0.790       5.192


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.77663022 eV

  energy  without entropy=    -1438.79013259  energy(sigma->0) =    -1438.78113101
 
 d Force =-0.4487756E+00[-0.582E+00,-0.315E+00]  d Energy =-0.4488288E+00 0.532E-04
 d Force =-0.1350247E+02[-0.158E+02,-0.112E+02]  d Ewald  =-0.1350209E+02-0.384E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0057
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.776630  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.377943 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5326: real time    0.6160
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4637.81       4586.77

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6977: real time   15.9868


--------------------------------------- Iteration   3708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0625
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8017: real time    3.8020
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9286: real time    3.9536

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4733324E+00  (-0.5780235E-02)
 number of electron     896.0000442 magnetization 
 augmentation part      199.5864270 magnetization 

  free energy =  -0.143830325834E+04  energy without entropy=  -0.143832224990E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0654
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6815: real time    3.6818
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8167: real time    3.8420

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9941893E-02  (-0.1074076E-01)
 number of electron     896.0000442 magnetization 
 augmentation part      199.5885635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1461  2.1461  2.0387  1.8103  1.3472  1.1622  1.1622  1.1536  1.1536  0.9538
  0.8406  0.8406  0.7344  0.7344  0.7466  0.6847  0.6847  0.6272  0.4582  0.4582
  0.2767  0.2767  0.5016  0.5016  0.3798  0.3798  0.4226  0.4226  0.4481  0.4481
  0.3985  0.3985  0.3318  0.3318  0.3693  0.3693  0.4149

  free energy =  -0.143831320023E+04  energy without entropy=  -0.143833207478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3393: real time    3.3396
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4715: real time    3.4993

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4091878E-03  (-0.5649943E-03)
 number of electron     896.0000442 magnetization 
 augmentation part      199.5879280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.2089  2.2089  2.0341  1.8134  1.4251  1.2133  1.2133  1.1563  1.1563  0.9659
  0.9659  0.8359  0.7716  0.7716  0.6752  0.6752  0.5801  0.5801  0.6313  0.2774
  0.2774  0.3946  0.3946  0.4574  0.4574  0.4776  0.4776  0.4256  0.4256  0.4463
  0.4463  0.3968  0.3968  0.3331  0.3331  0.3740  0.3740  0.4149

  free energy =  -0.143831360942E+04  energy without entropy=  -0.143833258803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3708(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3607: real time    2.3610
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4325: real time    2.4545

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1631262E-05  (-0.7332156E-04)
 number of electron     896.0000442 magnetization 
 augmentation part      199.5879280 magnetization 

  free energy =  -0.143831361105E+04  energy without entropy=  -0.143833239703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0375
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.30648-17029.51974-17153.89966   -83.64567  -203.53888  -133.23309
  Hartree  2415.13473  2698.00576  2615.94548   -60.18000  -195.82209  -156.86726
  E(xc)   -3988.00215 -3988.54474 -3987.24422     3.20888     3.18571    -0.00381
  Local    2606.24457  2036.58663  2234.40288   135.56546   392.57917   296.79286
  n-local -2678.60584 -2678.60584 -2678.60584     0.00000     0.00000     0.00000
  augment  1409.06166  1409.06166  1409.06166     0.00000     0.00000     0.00000
  Kinetic 10496.32270 10487.63896 10496.82861    -0.47660     5.10904     0.22390
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.78229   -41.00879   -39.14256    -5.52792     1.51295     6.91260
  in kB     -25.41824   -29.13093   -27.80524    -3.92681     1.07474     4.91042
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -8.89 kB
  Total+kin.    -4.204     -11.435     -11.020      -3.307       0.606       4.702


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.31361105 eV

  energy  without entropy=    -1438.33239703  energy(sigma->0) =    -1438.31987305
 
 d Force =-0.4633240E+00[-0.596E+00,-0.330E+00]  d Energy =-0.4630192E+00-0.305E-03
 d Force =-0.1375423E+02[-0.160E+02,-0.115E+02]  d Ewald  =-0.1375366E+02-0.563E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1278


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0059
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.313611  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.914924 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5202: real time    0.5794
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4634.30       4587.19

    ORTHCH:  cpu time    0.2529: real time    0.2530
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5690: real time   16.7870


--------------------------------------- Iteration   3709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0724
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8268: real time    3.8271
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9549: real time    3.9894

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4860299E+00  (-0.5762109E-02)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6037855 magnetization 

  free energy =  -0.143782757948E+04  energy without entropy=  -0.143785078228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0651
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6481: real time    3.6484
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7782: real time    3.8076

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1041128E-01  (-0.1107516E-01)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6032262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1964  2.0509  2.0509  1.5824  1.5824  1.1563  1.1563  1.1119  1.1119  0.8715
  0.8715  0.8403  0.7361  0.7361  0.6542  0.6542  0.4909  0.4909  0.2568  0.2568
  0.4035  0.4035  0.4987  0.4987  0.4515  0.4515  0.4547  0.4547  0.3318  0.3318
  0.4006  0.4006  0.3758  0.3823  0.3823

  free energy =  -0.143783799077E+04  energy without entropy=  -0.143786118613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0649
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4102: real time    3.4105
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5405: real time    3.5698

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4416176E-03  (-0.5887098E-03)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6034332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.2031  2.1415  1.9535  1.5755  1.5755  1.2017  1.2017  1.1756  1.1756  0.9247
  0.9247  0.8806  0.7432  0.7432  0.6253  0.6253  0.4829  0.4829  0.4624  0.4624
  0.5349  0.5349  0.2569  0.2569  0.3797  0.3797  0.4281  0.4281  0.4812  0.4812
  0.3188  0.3879  0.3879  0.3524  0.3524  0.4041

  free energy =  -0.143783843239E+04  energy without entropy=  -0.143786183198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3709(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0646
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3030: real time    2.3033
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3671: real time    2.3961

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3232818E-04  (-0.7132709E-04)
 number of electron     896.0000263 magnetization 
 augmentation part      199.6034332 magnetization 

  free energy =  -0.143783846471E+04  energy without entropy=  -0.143786188515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1970: real time    0.1971
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.87898-17024.89538-17147.07147   -76.41310  -204.49023  -136.71998
  Hartree  2421.27913  2697.45225  2623.85339   -53.74454  -196.34405  -155.26941
  E(xc)   -3988.31632 -3989.08722 -3987.73332     3.22818     3.07313    -0.00608
  Local    2598.51428  2033.55186  2220.70922   121.84806   394.87050   298.19042
  n-local -2679.14469 -2679.14469 -2679.14469     0.00000     0.00000     0.00000
  augment  1408.97156  1408.97156  1408.97156     0.00000     0.00000     0.00000
  Kinetic 10497.28834 10489.74020 10498.80822    -0.31678     4.56133     0.17615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.91816   -39.04290   -37.23857    -5.39819     1.67067     6.37110
  in kB     -24.80440   -27.73444   -26.45272    -3.83465     1.18678     4.52576
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -7.77 kB
  Total+kin.    -3.867      -9.898      -9.539      -3.201       0.431       4.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.83846471 eV

  energy  without entropy=    -1437.86188515  energy(sigma->0) =    -1437.84627152
 
 d Force =-0.4752456E+00[-0.609E+00,-0.342E+00]  d Energy =-0.4751463E+00-0.993E-04
 d Force =-0.1388078E+02[-0.161E+02,-0.116E+02]  d Ewald  =-0.1388006E+02-0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0061
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.838465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.439777 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5288: real time    0.5873
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4628.67       4590.00

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5775: real time   15.8369


--------------------------------------- Iteration   3710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0602
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8024: real time    3.8027
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9294: real time    3.9532

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4959688E+00  (-0.5887668E-02)
 number of electron     896.0000163 magnetization 
 augmentation part      199.6180758 magnetization 

  free energy =  -0.143734246363E+04  energy without entropy=  -0.143736946012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0626
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6539: real time    3.6543
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7829: real time    3.8103

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9858297E-02  (-0.1067851E-01)
 number of electron     896.0000163 magnetization 
 augmentation part      199.6191048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.2011  2.2011  1.9533  1.6310  1.6310  1.2175  1.2175  1.1898  1.1510  1.1510
  0.7830  0.7830  0.7914  0.7914  0.7444  0.7444  0.5878  0.5878  0.4937  0.4937
  0.3919  0.3919  0.2582  0.2582  0.5051  0.5051  0.4565  0.4565  0.4218  0.4218
  0.4370  0.4370  0.3788  0.3788  0.3153  0.3541  0.3541  0.3405

  free energy =  -0.143735232193E+04  energy without entropy=  -0.143737881862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3520: real time    3.3523
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4819: real time    3.5104

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3874987E-03  (-0.6011931E-03)
 number of electron     896.0000163 magnetization 
 augmentation part      199.6204347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.2341  2.2341  1.9994  1.6086  1.6086  1.2148  1.2148  1.2491  1.1515  1.1515
  0.8339  0.8339  0.8330  0.8330  0.8184  0.6278  0.6278  0.4790  0.4790  0.5429
  0.5429  0.2445  0.2445  0.4988  0.4988  0.4034  0.4034  0.4631  0.4631  0.4404
  0.4404  0.4021  0.4021  0.3862  0.3862  0.3154  0.3570  0.3570  0.3417

  free energy =  -0.143735270943E+04  energy without entropy=  -0.143737941345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3710(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3150: real time    2.3152
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3858: real time    2.4048

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3344780E-04  (-0.7202719E-04)
 number of electron     896.0000163 magnetization 
 augmentation part      199.6204347 magnetization 

  free energy =  -0.143735274288E+04  energy without entropy=  -0.143737934234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.71778-17019.69208-17139.54256   -68.68356  -205.86326  -140.14182
  Hartree  2427.05874  2696.65435  2631.53641   -47.21070  -197.17081  -153.67285
  E(xc)   -3988.62350 -3989.63008 -3988.21140     3.22527     2.94482    -0.00776
  Local    2592.26549  2030.12746  2206.48582   107.63347   397.94619   299.45239
  n-local -2679.47172 -2679.47172 -2679.47172     0.00000     0.00000     0.00000
  augment  1408.92102  1408.92102  1408.92102     0.00000     0.00000     0.00000
  Kinetic 10498.28256 10491.74942 10500.68496    -0.14870     4.00797     0.20141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.91667   -36.97311   -35.22897    -5.18422     1.86490     5.83136
  in kB     -24.09298   -26.26415   -25.02518    -3.68266     1.32475     4.14236
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -6.57 kB
  Total+kin.    -3.462      -8.272      -7.968      -3.045       0.260       3.826


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.35274288 eV

  energy  without entropy=    -1437.37934234  energy(sigma->0) =    -1437.36160936
 
 d Force =-0.4857250E+00[-0.619E+00,-0.352E+00]  d Energy =-0.4857218E+00-0.316E-05
 d Force =-0.1389419E+02[-0.161E+02,-0.116E+02]  d Ewald  =-0.1389334E+02-0.855E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0062
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.352743  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.954055 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5224: real time    0.5764
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4626.98       4592.11

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5189: real time   15.7379


--------------------------------------- Iteration   3711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8342: real time    3.8344
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9619: real time    3.9874

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5080486E+00  (-0.6785170E-02)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6361578 magnetization 

  free energy =  -0.143684466080E+04  energy without entropy=  -0.143687336868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0634
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6674: real time    3.6677
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8280

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1119010E-01  (-0.1190065E-01)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6354967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.2385  2.2385  1.8767  1.3759  1.3759  1.3794  1.3794  1.0966  1.0966  0.9972
  0.9972  0.8071  0.8071  0.5527  0.5527  0.4845  0.4845  0.6147  0.6147  0.4197
  0.4197  0.5369  0.5369  0.3059  0.3059  0.4446  0.4446  0.4326  0.4326  0.2936
  0.3256  0.3256  0.3376  0.3892  0.4040  0.4040

  free energy =  -0.143685585089E+04  energy without entropy=  -0.143688416847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0782
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3750: real time    3.3756
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5060: real time    3.5472

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4911268E-03  (-0.6314397E-03)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6365522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.2413  2.2413  1.8668  1.3787  1.3787  1.4574  1.4574  1.0611  1.0611  1.0508
  1.0508  0.7933  0.7933  0.5727  0.5727  0.6289  0.6289  0.4732  0.4732  0.2851
  0.2851  0.5103  0.5103  0.3675  0.3675  0.4636  0.4636  0.4684  0.4684  0.4286
  0.4286  0.3241  0.3241  0.3115  0.3879  0.3884  0.3884

  free energy =  -0.143685634202E+04  energy without entropy=  -0.143688508580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3711(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0652
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3225: real time    2.3227
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3943: real time    2.4158

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4876394E-04  (-0.7253298E-04)
 number of electron     896.0000118 magnetization 
 augmentation part      199.6365522 magnetization 

  free energy =  -0.143685639078E+04  energy without entropy=  -0.143688502920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.68674-17014.01372-17131.45094   -60.50899  -207.56192  -143.33234
  Hartree  2432.67189  2695.86921  2639.48730   -40.70649  -198.35290  -151.81474
  E(xc)   -3988.92927 -3990.17537 -3988.67971     3.19678     2.79600    -0.00831
  Local    2587.24509  2026.28577  2191.46716    93.10121   401.73049   300.18436
  n-local -2679.60602 -2679.60602 -2679.60602     0.00000     0.00000     0.00000
  augment  1408.89633  1408.89633  1408.89633     0.00000     0.00000     0.00000
  Kinetic 10499.30069 10493.60617 10502.44482     0.02600     3.47049     0.29579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.73951   -34.76912   -33.07255    -4.89149     2.08215     5.32477
  in kB     -23.25678   -24.69853   -23.49336    -3.47471     1.47908     3.78249
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -5.26 kB
  Total+kin.    -2.956      -6.542      -6.277      -2.843       0.088       3.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.85639078 eV

  energy  without entropy=    -1436.88502920  energy(sigma->0) =    -1436.86593692
 
 d Force =-0.4961744E+00[-0.631E+00,-0.361E+00]  d Energy =-0.4963521E+00 0.178E-03
 d Force =-0.1380224E+02[-0.161E+02,-0.116E+02]  d Ewald  =-0.1380127E+02-0.964E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.856391  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.457703 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5229: real time    0.5872
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4629.52       4591.97

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6005: real time   15.8555


--------------------------------------- Iteration   3712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7515: real time    3.7520
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8869: real time    3.9086

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5192507E+00  (-0.7303612E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6531322 magnetization 

  free energy =  -0.143633709133E+04  energy without entropy=  -0.143636724624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0717
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6236: real time    3.6241
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7653: real time    3.7919

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1098378E-01  (-0.1159577E-01)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6529397 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.2746  2.0505  2.0505  1.4877  1.4877  1.3933  1.3933  1.0952  1.0952  1.0118
  1.0118  0.8113  0.8113  0.7366  0.7366  0.5147  0.5147  0.5621  0.5621  0.4712
  0.4712  0.5183  0.5183  0.4080  0.4080  0.4798  0.4798  0.3284  0.3284  0.2763
  0.4334  0.4334  0.3235  0.4005  0.3533  0.3533  0.3540  0.3920  0.3920

  free energy =  -0.143634807511E+04  energy without entropy=  -0.143637808316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0676
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.3912: real time    3.3916
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5244: real time    3.5557

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4742625E-03  (-0.6183792E-03)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6530528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.1777  1.9904  1.8592  1.4693  1.4693  1.3559  1.1903  1.0657  1.0657  0.9448
  0.9333  0.7784  0.7784  0.6550  0.6550  0.5097  0.5097  0.6751  0.5025  0.5025
  0.3770  0.3770  0.3060  0.3060  0.3428  0.3428  0.4293  0.4293  0.4424  0.4424
  0.4551  0.3944  0.3944  0.3765  0.3623

  free energy =  -0.143634854937E+04  energy without entropy=  -0.143637861103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3712(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0791
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2891: real time    2.2895
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3734: real time    2.3968

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4669228E-04  (-0.6926601E-04)
 number of electron     896.0000116 magnetization 
 augmentation part      199.6530528 magnetization 

  free energy =  -0.143634859606E+04  energy without entropy=  -0.143637864012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.60490-17007.98169-17122.94989   -51.96812  -209.47994  -146.13298
  Hartree  2437.77678  2695.04213  2647.58008   -34.34253  -199.62907  -149.65207
  E(xc)   -3989.23701 -3990.72426 -3989.14272     3.14781     2.63096    -0.00771
  Local    2583.55821  2022.09671  2175.83807    78.44864   405.84750   300.19703
  n-local -2679.55593 -2679.55593 -2679.55593     0.00000     0.00000     0.00000
  augment  1408.88230  1408.88230  1408.88230     0.00000     0.00000     0.00000
  Kinetic 10500.35251 10495.30878 10504.10247     0.19764     2.94542     0.45580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.45953   -32.56345   -30.87710    -4.51657     2.31487     4.86008
  in kB     -22.34753   -23.13171   -21.93380    -3.20838     1.64439     3.45240
  external pressure =      -22.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     -3.92 kB
  Total+kin.    -2.399      -4.806      -4.543      -2.589      -0.084       3.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.34859606 eV

  energy  without entropy=    -1436.37864012  energy(sigma->0) =    -1436.35861075
 
 d Force =-0.5074462E+00[-0.644E+00,-0.371E+00]  d Energy =-0.5077947E+00 0.349E-03
 d Force =-0.1361572E+02[-0.159E+02,-0.114E+02]  d Ewald  =-0.1361472E+02-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1242


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0065
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.348596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.949909 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5393: real time    0.5860
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4633.17       4592.25

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5120: real time   15.7529


--------------------------------------- Iteration   3713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0653
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7861: real time    3.7866
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9245: real time    3.9460

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5319073E+00  (-0.7484705E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6688184 magnetization 

  free energy =  -0.143581664205E+04  energy without entropy=  -0.143584797407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0659
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6205: real time    3.6208
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7503: real time    3.7809

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1099475E-01  (-0.1158790E-01)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6680190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.1256  2.1256  1.8214  1.4771  1.4771  1.4030  1.0960  1.0960  1.1197  0.9250
  0.9250  1.0138  0.9068  0.5035  0.5035  0.6563  0.6563  0.6837  0.5815  0.5815
  0.4740  0.4740  0.4333  0.4333  0.4849  0.3561  0.3561  0.3054  0.3054  0.3419
  0.3419  0.4292  0.4292  0.3997  0.3997  0.3612  0.3612

  free energy =  -0.143582763680E+04  energy without entropy=  -0.143585919155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0675
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4606: real time    3.4609
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5968: real time    3.6229

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4600836E-03  (-0.6075541E-03)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6681670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.1462  2.0998  1.8183  1.4620  1.4620  1.4429  1.1155  1.1155  1.1190  0.9332
  0.9332  0.9678  0.9678  0.5136  0.5136  0.6548  0.6548  0.5695  0.5695  0.5388
  0.5388  0.5800  0.4298  0.4298  0.5046  0.3389  0.3389  0.4341  0.4341  0.3336
  0.3336  0.3127  0.4059  0.4059  0.3964  0.3964  0.3340  0.3618

  free energy =  -0.143582809688E+04  energy without entropy=  -0.143585947270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3713(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0666
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3288: real time    2.3291
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3933: real time    2.4238

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3609632E-04  (-0.6386086E-04)
 number of electron     896.0000167 magnetization 
 augmentation part      199.6681670 magnetization 

  free energy =  -0.143582813298E+04  energy without entropy=  -0.143585952332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1971: real time    0.1970
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.25498-17001.73650-17114.20510   -43.16468  -211.50247  -148.40016
  Hartree  2442.85814  2694.36814  2655.40613   -28.09633  -201.07159  -147.38889
  E(xc)   -3989.54643 -3991.27113 -3989.59953     3.08145     2.45013    -0.00737
  Local    2580.57098  2017.58705  2160.23287    63.78105   410.23637   299.54747
  n-local -2679.41021 -2679.41021 -2679.41021     0.00000     0.00000     0.00000
  augment  1408.88354  1408.88354  1408.88354     0.00000     0.00000     0.00000
  Kinetic 10501.48771 10496.85191 10505.73530     0.34844     2.44819     0.68651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.04274   -30.35869   -28.58849    -4.05007     2.56062     4.43757
  in kB     -21.34111   -21.56554   -20.30807    -2.87700     1.81896     3.15226
  external pressure =      -21.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     -2.52 kB
  Total+kin.    -1.759      -3.071      -2.727      -2.275      -0.254       2.824


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82813298 eV

  energy  without entropy=    -1435.85952332  energy(sigma->0) =    -1435.83859642
 
 d Force =-0.5201202E+00[-0.658E+00,-0.382E+00]  d Energy =-0.5204631E+00 0.343E-03
 d Force =-0.1334060E+02[-0.156E+02,-0.111E+02]  d Ewald  =-0.1333958E+02-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0066
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.828133  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.429446 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5357: real time    0.5916
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36874.27 KBytes
  max/ min on nodes  :       4634.72       4590.42

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6149: real time   15.8538


--------------------------------------- Iteration   3714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0777
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8370: real time    3.8373
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9665: real time    4.0057

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5457771E+00  (-0.7120692E-02)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6848347 magnetization 

  free energy =  -0.143528231979E+04  energy without entropy=  -0.143531518604E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0749
    SETDIJ:  cpu time    0.0258: real time    0.0263
     EDDAV:  cpu time    3.6391: real time    3.6394
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    3.8092

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1107096E-01  (-0.1171736E-01)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6847657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.1102  2.0615  1.8562  1.6164  1.3731  1.3731  1.1296  1.1296  0.8608  0.8608
  0.9544  0.8945  0.7304  0.7304  0.6418  0.6418  0.4724  0.4724  0.4886  0.4886
  0.5388  0.4363  0.4363  0.3254  0.3254  0.2886  0.4068  0.4068  0.3594  0.3594
  0.4418  0.3346  0.3435  0.3996  0.3996

  free energy =  -0.143529339075E+04  energy without entropy=  -0.143532626917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0684
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4003: real time    3.4006
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5307: real time    3.5636

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5006533E-03  (-0.6368842E-03)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6847403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.1009  2.0346  1.8678  1.6781  1.3925  1.3925  1.1701  1.1701  0.8713  0.8713
  0.9405  0.8936  0.7289  0.7289  0.6434  0.6434  0.4659  0.4659  0.5992  0.5992
  0.4517  0.4517  0.3291  0.3291  0.4197  0.4197  0.4750  0.2864  0.3085  0.3587
  0.3587  0.4054  0.4054  0.3974  0.3974  0.3943

  free energy =  -0.143529389140E+04  energy without entropy=  -0.143532662562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3714(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3591: real time    2.3594
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4305: real time    2.4537

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4972688E-04  (-0.7645053E-04)
 number of electron     896.0000219 magnetization 
 augmentation part      199.6847403 magnetization 

  free energy =  -0.143529394113E+04  energy without entropy=  -0.143532669157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1986: real time    0.1987
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17321.39480-16995.42857-17105.39251   -34.22647  -213.50957  -150.01265
  Hartree  2447.62903  2693.44563  2662.97624   -22.18814  -202.47740  -144.75787
  E(xc)   -3989.86620 -3991.81704 -3990.04690     2.99941     2.25964    -0.00477
  Local    2578.29738  2013.26669  2144.83628    49.42931   414.57023   297.88373
  n-local -2679.24037 -2679.24037 -2679.24037     0.00000     0.00000     0.00000
  augment  1408.90646  1408.90646  1408.90646     0.00000     0.00000     0.00000
  Kinetic 10502.75412 10498.27228 10507.31595     0.46838     1.98526     0.95601
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.54585   -28.22639   -26.27633    -3.51751     2.82815     4.06444
  in kB     -20.27778   -20.05085   -18.66560    -2.49869     2.00900     2.88721
  external pressure =      -19.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     -1.12 kB
  Total+kin.    -1.073      -1.394      -0.879      -1.917      -0.409       2.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.29394113 eV

  energy  without entropy=    -1435.32669157  energy(sigma->0) =    -1435.30485794
 
 d Force =-0.5343261E+00[-0.674E+00,-0.395E+00]  d Energy =-0.5341918E+00-0.134E-03
 d Force =-0.1298164E+02[-0.152E+02,-0.107E+02]  d Ewald  =-0.1298064E+02-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0068
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.293941  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.895254 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5301: real time    0.5947
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36882.84 KBytes
  max/ min on nodes  :       4638.94       4592.81

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6494: real time   15.9194


--------------------------------------- Iteration   3715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0656
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7304: real time    3.7307
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8595: real time    3.8859

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5577765E+00  (-0.4910437E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7011412 magnetization 

  free energy =  -0.143473611486E+04  energy without entropy=  -0.143477007262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0741
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6167: real time    3.6170
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7470: real time    3.7853

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8622871E-02  (-0.9329844E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7006478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.0950  1.9782  1.9782  1.5866  1.2902  1.2902  1.3034  1.3034  0.9664  0.9664
  1.0663  0.9370  0.8704  0.8704  0.7297  0.7297  0.6166  0.6166  0.4697  0.4697
  0.4833  0.4833  0.5041  0.4299  0.4299  0.3592  0.3592  0.2803  0.3219  0.3219
  0.3893  0.3893  0.3167  0.4071  0.4071  0.3435  0.3745  0.4145

  free energy =  -0.143474473773E+04  energy without entropy=  -0.143477863817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4285: real time    3.4288
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5590: real time    3.5902

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3919179E-03  (-0.5505421E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7010832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.0653  2.0058  2.0058  1.6387  1.2985  1.2985  1.3005  1.3005  1.1736  1.1736
  1.0026  0.8867  0.8867  0.9177  0.7229  0.7229  0.4948  0.4948  0.6107  0.6107
  0.5145  0.5145  0.3151  0.3151  0.2606  0.4937  0.4571  0.4571  0.4131  0.4131
  0.3814  0.3814  0.3172  0.3382  0.3797  0.4025  0.4025  0.4135  0.4135

  free energy =  -0.143474512965E+04  energy without entropy=  -0.143477881500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3715(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0638
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2896: real time    2.2898
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3616: real time    2.3811

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2012355E-04  (-0.7261297E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7010832 magnetization 

  free energy =  -0.143474514978E+04  energy without entropy=  -0.143477892227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0375
    FORNL :  cpu time    0.5639: real time    0.5640
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.76801-16989.21444-17096.69597   -25.30411  -215.37778  -150.87602
  Hartree  2452.17026  2692.68664  2670.07014   -16.53906  -203.94046  -141.96104
  E(xc)   -3990.21284 -3992.36786 -3990.49560     2.90863     2.06506    -0.00044
  Local    2576.46702  2008.96033  2130.09442    35.47280   418.81240   295.29724
  n-local -2679.11200 -2679.11200 -2679.11200     0.00000     0.00000     0.00000
  augment  1408.91621  1408.91621  1408.91621     0.00000     0.00000     0.00000
  Kinetic 10504.18217 10499.56426 10508.88805     0.51507     1.54056     1.25860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.98866   -26.19834   -23.96623    -2.94666     3.09979     3.71834
  in kB     -19.17162   -18.61021   -17.02461    -2.09319     2.20196     2.64135
  external pressure =      -18.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      0.28 kB
  Total+kin.    -0.347       0.197       0.983      -1.535      -0.555       2.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.74514978 eV

  energy  without entropy=    -1434.77892227  energy(sigma->0) =    -1434.75640727
 
 d Force =-0.5489404E+00[-0.690E+00,-0.408E+00]  d Energy =-0.5487914E+00-0.149E-03
 d Force =-0.1253821E+02[-0.148E+02,-0.103E+02]  d Ewald  =-0.1253727E+02-0.940E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0070
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.745150  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.346462 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5298: real time    0.5808
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4640.77       4589.16

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4766: real time   15.7140


--------------------------------------- Iteration   3716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0612
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7039: real time    3.7042
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8307: real time    3.8544

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5724981E+00  (-0.4943994E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7190488 magnetization 

  free energy =  -0.143417263151E+04  energy without entropy=  -0.143420637609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0635
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6490: real time    3.6494
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8065

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8773542E-02  (-0.9417686E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7177530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.2777  2.0001  1.6731  1.6731  1.4851  1.4851  1.2101  1.2101  1.1550  0.8197
  0.8197  0.8624  0.7562  0.5330  0.5330  0.6068  0.6068  0.6146  0.6146  0.5025
  0.5025  0.4114  0.4114  0.3345  0.3345  0.2939  0.2939  0.2960  0.3616  0.3616
  0.4266  0.4266  0.3566  0.3904  0.3904  0.3973

  free energy =  -0.143418140505E+04  energy without entropy=  -0.143421510231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0637
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5055: real time    3.5058
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6427: real time    3.6637

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2762685E-03  (-0.5801154E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7187867 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.2788  1.9382  1.9382  1.6622  1.4545  1.4545  1.2365  1.2365  1.1233  0.8944
  0.8944  0.8606  0.8606  0.5428  0.5428  0.6410  0.6410  0.5891  0.5891  0.5136
  0.5136  0.3212  0.3212  0.2458  0.4058  0.4058  0.3314  0.3314  0.4359  0.4359
  0.3090  0.3963  0.3963  0.3504  0.3610  0.3610  0.3860

  free energy =  -0.143418168132E+04  energy without entropy=  -0.143421538512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3716(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0624
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2884: real time    2.2886
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3523: real time    2.3789

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3799854E-05  (-0.6755686E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7187867 magnetization 

  free energy =  -0.143418168512E+04  energy without entropy=  -0.143421531215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2050: real time    0.2050
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.11386-16983.25325-17088.30276   -16.56811  -216.98760  -150.92601
  Hartree  2457.12794  2691.69331  2677.33605   -11.45325  -205.02594  -138.75526
  E(xc)   -3990.58046 -3992.92208 -3990.93829     2.81183     1.86554     0.01153
  Local    2574.24579  2005.27536  2115.59949    22.37771   422.39031   291.55195
  n-local -2679.08692 -2679.08692 -2679.08692     0.00000     0.00000     0.00000
  augment  1408.91787  1408.91787  1408.91787     0.00000     0.00000     0.00000
  Kinetic 10505.78168 10500.83412 10510.47209     0.49921     1.13372     1.55024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.33945   -24.17308   -21.63395    -2.33261     3.37603     3.43245
  in kB     -18.00009   -17.17154   -15.36785    -1.65699     2.39819     2.43827
  external pressure =      -16.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      1.70 kB
  Total+kin.     0.448       1.769       2.873      -1.122      -0.686       2.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.18168512 eV

  energy  without entropy=    -1434.21531215  energy(sigma->0) =    -1434.19289413
 
 d Force =-0.5634181E+00[-0.705E+00,-0.422E+00]  d Energy =-0.5634647E+00 0.466E-04
 d Force =-0.1200938E+02[-0.143E+02,-0.975E+01]  d Ewald  =-0.1200853E+02-0.851E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0072
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.181685  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.782998 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5301: real time    0.5825
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4641.05       4590.14

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5504: real time   15.7646


--------------------------------------- Iteration   3717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0642
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7424: real time    3.7429
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8727: real time    3.8990

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5874847E+00  (-0.7075188E-02)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7366833 magnetization 

  free energy =  -0.143359419662E+04  energy without entropy=  -0.143362526529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0664
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6182: real time    3.6187
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7575: real time    3.7816

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9738728E-02  (-0.1052654E-01)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7360085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.3083  2.1235  1.7315  1.7315  1.6386  1.4879  1.2470  1.2470  1.1453  1.0682
  1.0682  0.8102  0.8102  0.7835  0.5800  0.5800  0.6190  0.6190  0.4461  0.4461
  0.5711  0.2174  0.3219  0.3219  0.4253  0.4253  0.4593  0.4593  0.2755  0.4275
  0.4275  0.4003  0.4003  0.3235  0.3235  0.3617  0.3617  0.3884  0.4807

  free energy =  -0.143360393535E+04  energy without entropy=  -0.143363511964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0656
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3536: real time    3.3541
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4946: real time    3.5162

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4364488E-03  (-0.6046842E-03)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7371377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  2.2601  2.1299  1.8461  1.8461  1.2318  1.2318  1.1282  1.1282  1.1064  0.8886
  0.7867  0.7867  0.5513  0.5513  0.6304  0.6304  0.5210  0.5210  0.4653  0.4653
  0.2357  0.2357  0.3408  0.3408  0.3192  0.3192  0.4987  0.4987  0.4192  0.4192
  0.3784  0.3784  0.4224  0.3957  0.3720

  free energy =  -0.143360437180E+04  energy without entropy=  -0.143363574115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3717(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.3224: real time    2.3226
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3944: real time    2.4169

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3510767E-04  (-0.7167276E-04)
 number of electron     896.0000236 magnetization 
 augmentation part      199.7371377 magnetization 

  free energy =  -0.143360440690E+04  energy without entropy=  -0.143363578922E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.18065-16977.70050-17080.39493    -8.20555  -218.22547  -150.13081
  Hartree  2462.04364  2690.57812  2683.60206    -6.80403  -205.95102  -135.20662
  E(xc)   -3990.97043 -3993.47717 -3991.37253     2.71122     1.66373     0.02674
  Local    2571.73909  2002.09468  2102.58524    10.15657   425.35733   286.66086
  n-local -2679.17578 -2679.17578 -2679.17578     0.00000     0.00000     0.00000
  augment  1408.92155  1408.92155  1408.92155     0.00000     0.00000     0.00000
  Kinetic 10507.56648 10502.08119 10512.07973     0.37639     0.77617     1.82474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.68757   -22.30937   -19.38614    -1.76539     3.62075     3.17490
  in kB     -16.82666   -15.84765   -13.77110    -1.25406     2.57203     2.25531
  external pressure =      -15.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      3.06 kB
  Total+kin.     1.254       3.204       4.716      -0.743      -0.822       2.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60440690 eV

  energy  without entropy=    -1433.63578922  energy(sigma->0) =    -1433.61486767
 
 d Force =-0.5769065E+00[-0.719E+00,-0.434E+00]  d Energy =-0.5772782E+00 0.372E-03
 d Force =-0.1139448E+02[-0.137E+02,-0.914E+01]  d Ewald  =-0.1139375E+02-0.733E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0074
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.604407  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.205719 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5363: real time    0.5929
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4645.69       4585.92

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4729: real time   15.6922


--------------------------------------- Iteration   3718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0651
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6881: real time    3.6885
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0639: real time    0.0640
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8475

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5980885E+00  (-0.6769066E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7572537 magnetization 

  free energy =  -0.143300628332E+04  energy without entropy=  -0.143303242260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0668
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5982: real time    3.5987
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7396: real time    3.7632

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9541868E-02  (-0.1024373E-01)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7567650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7536
  2.2745  2.0445  1.8390  1.8390  1.3049  1.3049  1.1615  1.1615  1.1314  0.9066
  0.9066  0.9450  0.7849  0.7849  0.5496  0.5496  0.5408  0.5408  0.3428  0.3428
  0.5581  0.2377  0.2377  0.4195  0.4195  0.4974  0.3236  0.3236  0.4004  0.4004
  0.4203  0.4203  0.4259  0.4259  0.3818  0.3818  0.3542

  free energy =  -0.143301582519E+04  energy without entropy=  -0.143304188019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0661
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4224: real time    3.4228
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5631: real time    3.5866

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4177174E-03  (-0.6042765E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7555612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7512
  2.2743  2.0139  1.8185  1.8185  1.3984  1.3984  1.1345  1.1345  1.0545  1.0545
  0.9244  0.9244  0.7617  0.7617  0.6358  0.6358  0.5316  0.5316  0.4755  0.4755
  0.3340  0.3340  0.2351  0.2351  0.4248  0.4248  0.5226  0.3222  0.3222  0.4057
  0.4057  0.4393  0.4393  0.4158  0.4158  0.3777  0.3777  0.3550

  free energy =  -0.143301624291E+04  energy without entropy=  -0.143304229191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3718(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0820
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.2863: real time    2.2868
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3631: real time    2.3957

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3636155E-04  (-0.6835826E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7555612 magnetization 

  free energy =  -0.143301627927E+04  energy without entropy=  -0.143304226875E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0590
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5573: real time    0.5574
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.73319-16972.70693-17073.14912    -0.41276  -218.98853  -148.49354
  Hartree  2466.98808  2689.07559  2689.47340    -2.84837  -206.46419  -131.39534
  E(xc)   -3991.38242 -3994.02352 -3991.79513     2.60943     1.46639     0.04984
  Local    2568.75201  1999.94554  2090.70735    -0.75605   427.35557   280.74077
  n-local -2679.45038 -2679.45038 -2679.45038     0.00000     0.00000     0.00000
  augment  1408.93488  1408.93488  1408.93488     0.00000     0.00000     0.00000
  Kinetic 10509.54076 10503.38684 10513.73626     0.16636     0.45700     2.04747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.98173   -20.46945   -17.17421    -1.24140     3.82623     2.94920
  in kB     -15.61490   -14.54064   -12.19984    -0.88184     2.71800     2.09499
  external pressure =      -14.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      4.42 kB
  Total+kin.     2.115       4.597       6.544      -0.395      -0.961       2.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.01627927 eV

  energy  without entropy=    -1433.04226875  energy(sigma->0) =    -1433.02494243
 
 d Force =-0.5875561E+00[-0.730E+00,-0.445E+00]  d Energy =-0.5881276E+00 0.572E-03
 d Force =-0.1068738E+02[-0.129E+02,-0.843E+01]  d Ewald  =-0.1068678E+02-0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0075
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.016279  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.617592 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5305: real time    0.6085
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4640.48       4585.92

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4274: real time   15.6835


--------------------------------------- Iteration   3719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0643
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.7131: real time    3.7136
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.8696

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6043935E+00  (-0.6255544E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7758906 magnetization 

  free energy =  -0.143241184944E+04  energy without entropy=  -0.143242939531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0666
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.5983: real time    3.5987
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7392: real time    3.7622

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9700348E-02  (-0.1031105E-01)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7760366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.2550  2.0000  2.0000  1.6915  1.6915  1.1552  1.1552  0.9800  0.8956  0.8956
  0.7920  0.7920  0.8590  0.7544  0.5744  0.5744  0.3931  0.3931  0.2100  0.2100
  0.5816  0.5684  0.4694  0.4694  0.3492  0.3492  0.3170  0.3170  0.3680  0.3680
  0.4773  0.4346  0.3801  0.3801  0.3815

  free energy =  -0.143242154979E+04  energy without entropy=  -0.143243876756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0627
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4336: real time    3.4339
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5741: real time    3.5931

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3906144E-03  (-0.5985201E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7757308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7508
  2.2558  1.9994  1.9994  1.7079  1.7079  1.1781  1.1781  1.0162  0.9208  0.9208
  0.8218  0.8218  0.8632  0.7669  0.5880  0.5880  0.4031  0.4031  0.2020  0.2020
  0.5520  0.4651  0.4651  0.3779  0.3779  0.3490  0.3490  0.3069  0.3069  0.5196
  0.4554  0.4554  0.3681  0.3681  0.3912  0.3773

  free energy =  -0.143242194040E+04  energy without entropy=  -0.143243970352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3719(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0646
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2686: real time    2.2689
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3405: real time    2.3612

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3008107E-04  (-0.6670431E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7757308 magnetization 

  free energy =  -0.143242197048E+04  energy without entropy=  -0.143243958330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.56204-16968.41449-17066.73147     6.61036  -219.18595  -146.04953
  Hartree  2471.96037  2687.55608  2694.18928     0.56245  -206.64881  -127.49240
  E(xc)   -3991.81459 -3994.56393 -3992.20696     2.51112     1.27193     0.08168
  Local    2565.02176  1998.50654  2080.83060   -10.33411   428.33712   274.02334
  n-local -2679.87138 -2679.87138 -2679.87138     0.00000     0.00000     0.00000
  augment  1408.95781  1408.95781  1408.95781     0.00000     0.00000     0.00000
  Kinetic 10511.61429 10504.76514 10515.38342    -0.14928     0.20538     2.20335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.32525   -18.69570   -15.08017    -0.79947     3.97967     2.76644
  in kB     -14.43821   -13.28065   -10.71232    -0.56791     2.82699     1.96516
  external pressure =      -12.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      5.73 kB
  Total+kin.     2.962       5.914       8.299      -0.104      -1.108       2.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.42197048 eV

  energy  without entropy=    -1432.43958330  energy(sigma->0) =    -1432.42784142
 
 d Force =-0.5935865E+00[-0.736E+00,-0.451E+00]  d Energy =-0.5943088E+00 0.722E-03
 d Force =-0.9881346E+01[-0.121E+02,-0.763E+01]  d Ewald  =-0.9880891E+01-0.455E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0076
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.421970  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.023283 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5269: real time    0.5732
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4638.52       4585.36

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4352: real time   15.6414


--------------------------------------- Iteration   3720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0668
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6878: real time    3.6881
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8134: real time    3.8436

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6030344E+00  (-0.5788553E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7970791 magnetization 

  free energy =  -0.143181890597E+04  energy without entropy=  -0.143182572437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0646
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6617: real time    3.6620
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7989: real time    3.8207

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9149703E-02  (-0.9840210E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7939306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7519
  2.2808  1.9514  1.9514  1.7811  1.7811  1.2591  1.1357  1.1357  0.9658  0.9658
  0.8166  0.8166  0.8556  0.6355  0.6355  0.6933  0.6933  0.5195  0.5195  0.5318
  0.5318  0.2182  0.3981  0.3981  0.2886  0.2886  0.2560  0.4374  0.4374  0.3894
  0.3894  0.3370  0.3370  0.4260  0.3571  0.3921  0.3824  0.3824

  free energy =  -0.143182805567E+04  energy without entropy=  -0.143183511017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0727
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3886: real time    3.3888
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5276: real time    3.5571

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3861857E-03  (-0.5470319E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7952274 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  2.2804  2.0153  1.8459  1.8459  1.8027  1.2613  1.1351  1.1351  0.9803  0.8480
  0.8480  0.8205  0.8205  0.7840  0.7840  0.6633  0.6633  0.5679  0.5679  0.3946
  0.3946  0.5056  0.5056  0.4936  0.4936  0.2224  0.2441  0.2927  0.2927  0.3611
  0.3611  0.3798  0.3798  0.3141  0.4416  0.3851  0.3851  0.3792  0.3935

  free energy =  -0.143182844185E+04  energy without entropy=  -0.143183536908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3720(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2158: real time    2.2160
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2847: real time    2.3061

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4122165E-04  (-0.5943554E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7952274 magnetization 

  free energy =  -0.143182848308E+04  energy without entropy=  -0.143183547904E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5664: real time    0.5667
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17330.48806-16964.95543-17061.29507    12.66724  -218.74490  -142.86758
  Hartree  2477.26052  2685.88156  2697.96968     3.12421  -206.24789  -123.34719
  E(xc)   -3992.26663 -3995.09451 -3992.60680     2.41686     1.08274     0.12421
  Local    2560.15040  1998.09880  2072.90831   -18.12043   427.98162   266.43300
  n-local -2680.42030 -2680.42030 -2680.42030     0.00000     0.00000     0.00000
  augment  1408.98667  1408.98667  1408.98667     0.00000     0.00000     0.00000
  Kinetic 10513.76027 10506.23938 10517.01364    -0.54037     0.01239     2.28599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.64861   -16.89531   -13.07535    -0.45248     4.08396     2.62843
  in kB     -13.24719   -12.00172    -9.28818    -0.32142     2.90107     1.86713
  external pressure =      -11.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =      7.02 kB
  Total+kin.     3.852       7.218       9.998       0.120      -1.253       2.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.82848308 eV

  energy  without entropy=    -1431.83547904  energy(sigma->0) =    -1431.83081506
 
 d Force =-0.5930958E+00[-0.734E+00,-0.452E+00]  d Energy =-0.5934874E+00 0.392E-03
 d Force =-0.8969972E+01[-0.112E+02,-0.672E+01]  d Ewald  =-0.8969640E+01-0.333E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0076
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.828483  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.429796 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5328: real time    0.5886
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4638.23       4582.55

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.3857: real time   15.6264


--------------------------------------- Iteration   3721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0662
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7549: real time    3.7553
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8852: real time    3.9122

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5931261E+00  (-0.5039924E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8169608 magnetization 

  free energy =  -0.143123531579E+04  energy without entropy=  -0.143123063351E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0684
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6541: real time    3.6545
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8167

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8231333E-02  (-0.8858261E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8159124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7544
  2.1899  1.9090  1.9090  1.7659  1.5000  1.5000  1.0365  1.0365  1.0309  1.0309
  0.8600  0.8600  0.6042  0.6042  0.5226  0.5226  0.6377  0.6377  0.6015  0.4176
  0.4176  0.2383  0.3595  0.3595  0.4733  0.4733  0.4919  0.2847  0.2847  0.2813
  0.3786  0.3786  0.3496  0.4022  0.4022  0.4048

  free energy =  -0.143124354712E+04  energy without entropy=  -0.143123941491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3745: real time    3.3748
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5041: real time    3.5350

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3777780E-03  (-0.5042869E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8167501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  2.1985  1.9177  1.9177  1.7741  1.5141  1.5141  1.1384  1.1384  1.0517  1.0517
  0.8650  0.8650  0.5275  0.5275  0.6482  0.6482  0.4421  0.4421  0.5756  0.5756
  0.6003  0.5022  0.5022  0.5346  0.2134  0.3588  0.3588  0.2903  0.2903  0.2834
  0.3619  0.3619  0.4157  0.4157  0.3482  0.3968  0.3968

  free energy =  -0.143124392490E+04  energy without entropy=  -0.143123938449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3721(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0671
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3313: real time    2.3316
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3961: real time    2.4267

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3024675E-04  (-0.6115240E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.8167501 magnetization 

  free energy =  -0.143124395515E+04  energy without entropy=  -0.143123956502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0592
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.36751-16962.44956-17056.96943    17.57155  -217.60891  -139.04659
  Hartree  2483.06634  2683.82323  2701.34129     4.77888  -205.33824  -119.20103
  E(xc)   -3992.73136 -3995.61092 -3992.98779     2.33079     0.90380     0.17702
  Local    2553.79888  1999.03514  2066.55663   -23.87548   426.29205   258.30454
  n-local -2681.13002 -2681.13002 -2681.13002     0.00000     0.00000     0.00000
  augment  1409.01149  1409.01149  1409.01149     0.00000     0.00000     0.00000
  Kinetic 10515.89785 10507.83361 10518.58215    -0.99898    -0.11144     2.29651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.08580   -15.11851   -11.22716    -0.19325     4.13727     2.53045
  in kB     -12.13704   -10.73956    -7.97530    -0.13727     2.93895     1.79752
  external pressure =      -10.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      8.25 kB
  Total+kin.     4.693       8.471      11.593       0.282      -1.393       2.208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.24395515 eV

  energy  without entropy=    -1431.23956502  energy(sigma->0) =    -1431.24249177
 
 d Force =-0.5841855E+00[-0.723E+00,-0.445E+00]  d Energy =-0.5845279E+00 0.342E-03
 d Force =-0.7952510E+01[-0.102E+02,-0.571E+01]  d Ewald  =-0.7952317E+01-0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0075
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.243955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.845268 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5413: real time    0.6240
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.72 KBytes
  max/ min on nodes  :       4638.94       4584.09

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5331: real time   15.8103


--------------------------------------- Iteration   3722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0675
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7849: real time    3.7853
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9162: real time    3.9435

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5740350E+00  (-0.4766213E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.8380954 magnetization 

  free energy =  -0.143066988986E+04  energy without entropy=  -0.143065548748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0698
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6307: real time    3.6311
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7631: real time    3.7982

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7743250E-02  (-0.8385072E-02)
 number of electron     895.9999795 magnetization 
 augmentation part      199.8374488 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1899  1.9287  1.9287  1.8132  1.8132  1.4361  1.4361  1.1570  1.0403  1.0403
  0.9220  0.9220  0.7870  0.7870  0.5820  0.5820  0.6475  0.6303  0.6303  0.5264
  0.5264  0.2066  0.4140  0.4140  0.3426  0.3426  0.3068  0.3068  0.2935  0.4761
  0.3038  0.4109  0.4109  0.4212  0.4212  0.4169  0.3899  0.3899  0.3658

  free energy =  -0.143067763311E+04  energy without entropy=  -0.143066341982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0722
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3690: real time    3.3693
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4991: real time    3.5360

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3129797E-03  (-0.4860245E-03)
 number of electron     895.9999795 magnetization 
 augmentation part      199.8381095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.1439  1.8588  1.8588  1.6882  1.6882  1.3389  1.3389  1.1042  1.1042  0.9379
  0.8617  0.8617  0.7121  0.7121  0.6352  0.6352  0.3835  0.3835  0.1942  0.4731
  0.4731  0.4593  0.4593  0.5100  0.4095  0.4095  0.3015  0.3015  0.3397  0.3397
  0.3757  0.3757  0.4131  0.3709  0.3852

  free energy =  -0.143067794609E+04  energy without entropy=  -0.143066344622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3722(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0714
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2149: real time    2.2151
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2795: real time    2.3145

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2821273E-04  (-0.5863783E-04)
 number of electron     895.9999795 magnetization 
 augmentation part      199.8381095 magnetization 

  free energy =  -0.143067797430E+04  energy without entropy=  -0.143066358701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.09363-16961.00236-17053.85759    21.15277  -215.74220  -134.71208
  Hartree  2489.16137  2681.34992  2703.31148     5.39665  -203.78972  -114.91402
  E(xc)   -3993.20392 -3996.09898 -3993.34899     2.25912     0.74545     0.23368
  Local    2546.04150  2001.37336  2062.77722   -27.32029   423.09618   249.56915
  n-local -2681.99453 -2681.99453 -2681.99453     0.00000     0.00000     0.00000
  augment  1409.04298  1409.04298  1409.04298     0.00000     0.00000     0.00000
  Kinetic 10518.02167 10509.53714 10520.12067    -1.50992    -0.19042     2.28252
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.65603   -13.42395    -9.58023    -0.02167     4.11928     2.45925
  in kB     -11.12139    -9.53582    -6.80540    -0.01540     2.92617     1.74695
  external pressure =       -9.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =      9.39 kB
  Total+kin.     5.477       9.630      13.050       0.381      -1.538       2.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.67797430 eV

  energy  without entropy=    -1430.66358701  energy(sigma->0) =    -1430.67317854
 
 d Force =-0.5656404E+00[-0.702E+00,-0.429E+00]  d Energy =-0.5659808E+00 0.340E-03
 d Force =-0.6832890E+01[-0.907E+01,-0.460E+01]  d Ewald  =-0.6832843E+01-0.470E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1288


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0072
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.677974  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.279287 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5454: real time    0.6045
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4639.22       4582.12

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4335: real time   15.7250


--------------------------------------- Iteration   3723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7234: real time    3.7237
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.8822

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5452279E+00  (-0.4999399E-02)
 number of electron     895.9999624 magnetization 
 augmentation part      199.8623251 magnetization 

  free energy =  -0.143013271824E+04  energy without entropy=  -0.143011137225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0720
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5972: real time    3.5976
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7361: real time    3.7639

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7552750E-02  (-0.8301795E-02)
 number of electron     895.9999624 magnetization 
 augmentation part      199.8566846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.1000  1.8585  1.8585  1.6918  1.6918  1.5927  1.4114  1.4114  0.8808  0.8808
  0.9222  0.9222  0.8131  0.8131  0.6195  0.6195  0.5491  0.5491  0.4302  0.4302
  0.1877  0.5532  0.3895  0.3895  0.4602  0.4602  0.2756  0.3043  0.3043  0.3629
  0.3629  0.4014  0.4014  0.4188  0.4188  0.3858  0.3391

  free energy =  -0.143014027099E+04  energy without entropy=  -0.143011877749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4464: real time    3.4467
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6128

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3672575E-03  (-0.5094423E-03)
 number of electron     895.9999624 magnetization 
 augmentation part      199.8590065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.0314  1.9392  1.7467  1.7467  1.8154  1.5774  1.4402  1.4402  1.0180  0.8817
  0.8817  0.8135  0.8135  0.8270  0.7194  0.7194  0.5772  0.5772  0.4309  0.4309
  0.1913  0.3885  0.3885  0.5214  0.4358  0.4358  0.4553  0.4553  0.2766  0.2766
  0.3816  0.3816  0.4229  0.4229  0.3050  0.3468  0.3468  0.3832

  free energy =  -0.143014063824E+04  energy without entropy=  -0.143011920909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3723(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0710
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2784: real time    2.2787
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3505: real time    2.3770

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3339053E-04  (-0.5638371E-04)
 number of electron     895.9999624 magnetization 
 augmentation part      199.8590065 magnetization 

  free energy =  -0.143014067163E+04  energy without entropy=  -0.143011921600E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.59569-16960.70435-17052.03735    23.26431  -213.12868  -130.01022
  Hartree  2495.48833  2678.44456  2704.33835     5.19450  -201.60723  -110.60106
  E(xc)   -3993.68525 -3996.56769 -3993.70171     2.19920     0.60711     0.29969
  Local    2536.84598  2005.19033  2061.11839   -28.58327   418.40141   240.46549
  n-local -2682.89232 -2682.89232 -2682.89232     0.00000     0.00000     0.00000
  augment  1409.06638  1409.06638  1409.06638     0.00000     0.00000     0.00000
  Kinetic 10520.05808 10511.31915 10521.58871    -2.03930    -0.24049     2.22884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.34596   -11.77542    -8.15102     0.03545     4.03213     2.38275
  in kB     -10.19077    -8.36477    -5.79015     0.02518     2.86426     1.69261
  external pressure =       -8.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     10.43 kB
  Total+kin.     6.217      10.721      14.354       0.398      -1.681       2.416


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.14067163 eV

  energy  without entropy=    -1430.11921600  energy(sigma->0) =    -1430.13351976
 
 d Force =-0.5367725E+00[-0.671E+00,-0.403E+00]  d Energy =-0.5373027E+00 0.530E-03
 d Force =-0.5616290E+01[-0.785E+01,-0.338E+01]  d Ewald  =-0.5616374E+01 0.843E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0068
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.140672  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.741984 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5372: real time    0.5988
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4640.77       4585.36

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5017: real time   15.7443


--------------------------------------- Iteration   3724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7705: real time    3.7712
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8992: real time    3.9257

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5072640E+00  (-0.5040593E-02)
 number of electron     895.9999458 magnetization 
 augmentation part      199.8778450 magnetization 

  free energy =  -0.142963337420E+04  energy without entropy=  -0.142960876158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0700
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6134: real time    3.6137
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7450: real time    3.7788

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7810420E-02  (-0.8468762E-02)
 number of electron     895.9999459 magnetization 
 augmentation part      199.8778264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.1072  2.0310  1.9125  1.9125  1.5152  1.5152  1.0061  1.0061  0.9252  0.9252
  0.8877  0.8877  0.8411  0.6414  0.6414  0.6716  0.4544  0.4544  0.5096  0.5096
  0.1814  0.4047  0.4047  0.4421  0.4421  0.4673  0.4673  0.2406  0.2841  0.3936
  0.3936  0.3234  0.3234  0.3578  0.3578

  free energy =  -0.142964118462E+04  energy without entropy=  -0.142961644214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0735
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4410: real time    3.4413
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5824: real time    3.6096

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4064788E-03  (-0.5172576E-03)
 number of electron     895.9999459 magnetization 
 augmentation part      199.8776608 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.1006  1.9450  1.9450  1.9688  1.4818  1.4818  1.0227  1.0227  0.9859  0.9859
  0.8897  0.8897  0.7948  0.6804  0.6804  0.6307  0.1835  0.4669  0.4669  0.5324
  0.5324  0.2160  0.4064  0.4064  0.4859  0.4859  0.4406  0.4406  0.2913  0.2913
  0.3388  0.3388  0.4154  0.4154  0.3361  0.3651

  free energy =  -0.142964159110E+04  energy without entropy=  -0.142961721370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3724(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0670
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2752: real time    2.2754
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3396: real time    2.3709

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.8573850E-05  (-0.6131069E-04)
 number of electron     895.9999459 magnetization 
 augmentation part      199.8776608 magnetization 

  free energy =  -0.142964159967E+04  energy without entropy=  -0.142961709860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5625: real time    0.5631
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.83759-16961.63252-17051.55111    23.78995  -209.77419  -125.10391
  Hartree  2502.11636  2675.31890  2704.18085     4.05828  -199.06490  -106.48329
  E(xc)   -3994.16797 -3997.00166 -3994.03927     2.15129     0.49175     0.37092
  Local    2526.15764  2010.38816  2061.94898   -27.43077   412.47048   231.35173
  n-local -2683.83203 -2683.83203 -2683.83203     0.00000     0.00000     0.00000
  augment  1409.09323  1409.09323  1409.09323     0.00000     0.00000     0.00000
  Kinetic 10521.97085 10513.12518 10522.97153    -2.54844    -0.27214     2.18083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.13099   -10.17221    -6.85930     0.02032     3.85101     2.31628
  in kB      -9.32771    -7.22591    -4.87256     0.01443     2.73560     1.64539
  external pressure =       -7.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =     11.41 kB
  Total+kin.     6.933      11.744      15.558       0.360      -1.839       2.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.64159967 eV

  energy  without entropy=    -1429.61709860  energy(sigma->0) =    -1429.63343265
 
 d Force =-0.4982959E+00[-0.631E+00,-0.366E+00]  d Energy =-0.4990720E+00 0.776E-03
 d Force =-0.4316379E+01[-0.655E+01,-0.209E+01]  d Ewald  =-0.4316592E+01 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0064
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.641600  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.242912 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5354: real time    0.6063
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36878.91 KBytes
  max/ min on nodes  :       4639.64       4582.27

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.008
     LOOP+:  cpu time   15.5335: real time   15.8046


--------------------------------------- Iteration   3725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0681
    SETDIJ:  cpu time    0.0268: real time    0.0272
     EDDAV:  cpu time    3.7234: real time    3.7237
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8545: real time    3.8833

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4608833E+00  (-0.5581285E-02)
 number of electron     895.9999335 magnetization 
 augmentation part      199.8995353 magnetization 

  free energy =  -0.142918070777E+04  energy without entropy=  -0.142915703939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.1390
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6238: real time    3.6241
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7832: real time    3.8578

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8072581E-02  (-0.8759293E-02)
 number of electron     895.9999335 magnetization 
 augmentation part      199.8972675 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.0862  1.9931  1.9931  1.9238  1.5329  1.5329  1.1554  1.1554  1.0370  0.8671
  0.8671  0.8572  0.8572  0.7135  0.7135  0.5893  0.5893  0.6359  0.6359  0.1801
  0.4739  0.4739  0.4261  0.4261  0.4071  0.4071  0.2551  0.4521  0.4521  0.3097
  0.3097  0.3962  0.3962  0.3481  0.3481  0.3937  0.3937  0.4006

  free energy =  -0.142918878035E+04  energy without entropy=  -0.142916512110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0685
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4786: real time    3.4789
       DOS:  cpu time    0.0019: real time    0.3230
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6097: real time    3.9636

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3997894E-03  (-0.5182041E-03)
 number of electron     895.9999335 magnetization 
 augmentation part      199.8984399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  1.9734  1.9734  2.0225  2.0225  1.5592  1.5592  1.1568  1.1568  1.0380  0.8683
  0.8683  0.8757  0.8757  0.8572  0.8572  0.6600  0.6600  0.1813  0.4450  0.4450
  0.5738  0.5738  0.5133  0.5133  0.4200  0.4200  0.2544  0.3703  0.3703  0.3218
  0.3218  0.4320  0.4320  0.3087  0.4343  0.4343  0.3426  0.3785  0.4066

  free energy =  -0.142918918014E+04  energy without entropy=  -0.142916560381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3725(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1395
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2310: real time    2.2312
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2973: real time    2.3982

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1072980E-04  (-0.5879460E-04)
 number of electron     895.9999335 magnetization 
 augmentation part      199.8984399 magnetization 

  free energy =  -0.142918919087E+04  energy without entropy=  -0.142916565378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2264: real time    0.2264
    FORCOR:  cpu time    0.0790: real time    0.0792
    FORHAR:  cpu time    0.0521: real time    0.0522
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0003: real time    0.0058
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17312.81528-16963.84852-17052.40640    22.64716  -205.70707  -120.16715
  Hartree  2509.19133  2671.55060  2702.73616     1.81847  -195.89462  -102.42114
  E(xc)   -3994.64022 -3997.38679 -3994.35504     2.11400     0.40455     0.44341
  Local    2513.77467  2017.39105  2065.32720   -23.61839   405.10287   222.21241
  n-local -2684.85396 -2684.85396 -2684.85396     0.00000     0.00000     0.00000
  augment  1409.13872  1409.13872  1409.13872     0.00000     0.00000     0.00000
  Kinetic 10523.78961 10514.97216 10524.30881    -2.99697    -0.31756     2.17494
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.04662    -8.66822    -5.73600    -0.03573     3.58817     2.24246
  in kB      -8.55741    -6.15754    -4.07461    -0.02538     2.54889     1.59295
  external pressure =       -6.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =     12.30 kB
  Total+kin.     7.603      12.663      16.637       0.290      -2.001       2.667


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.18919087 eV

  energy  without entropy=    -1429.16565378  energy(sigma->0) =    -1429.18134517
 
 d Force =-0.4515103E+00[-0.582E+00,-0.321E+00]  d Energy =-0.4524088E+00 0.898E-03
 d Force =-0.2950484E+01[-0.518E+01,-0.721E+00]  d Ewald  =-0.2950849E+01 0.365E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0901: real time    0.1167


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0058
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.189191  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.790503 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5353: real time    0.5889
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4644.42       4582.55

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5740: real time   16.2675


--------------------------------------- Iteration   3726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7299: real time    3.7303
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8612: real time    3.8886

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4090897E+00  (-0.8033357E-02)
 number of electron     895.9999317 magnetization 
 augmentation part      199.9195806 magnetization 

  free energy =  -0.142878009046E+04  energy without entropy=  -0.142876059489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0792
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6333: real time    3.6336
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7639: real time    3.8066

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9707546E-02  (-0.1038559E-01)
 number of electron     895.9999317 magnetization 
 augmentation part      199.9147391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.0115  1.9538  1.9538  1.8695  1.5995  1.5995  1.1152  1.1152  0.9119  0.9119
  0.9303  0.9303  0.8021  0.8021  0.6688  0.6688  0.6021  0.4666  0.4666  0.5250
  0.5250  0.2298  0.2298  0.4458  0.4458  0.3411  0.3411  0.2952  0.3180  0.4384
  0.4384  0.3898  0.3898  0.3658  0.4168  0.4168

  free energy =  -0.142878979801E+04  energy without entropy=  -0.142877036637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0671
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4641: real time    3.4644
       DOS:  cpu time    0.0018: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6031: real time    3.6275

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4572201E-03  (-0.6601564E-03)
 number of electron     895.9999317 magnetization 
 augmentation part      199.9159128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.0703  1.9665  1.9665  1.6768  1.6525  1.6525  1.2325  1.0446  1.0446  0.8779
  0.8779  0.9127  0.9127  0.7146  0.7146  0.6736  0.6736  0.7268  0.5062  0.5062
  0.4336  0.4336  0.5392  0.2307  0.2307  0.4577  0.4577  0.2792  0.3419  0.3419
  0.3178  0.3872  0.3872  0.3590  0.4086  0.4086  0.4001

  free energy =  -0.142879025523E+04  energy without entropy=  -0.142877082638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3726(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0722
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3742: real time    2.3744
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4497: real time    2.4748

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5144947E-04  (-0.8888963E-04)
 number of electron     895.9999317 magnetization 
 augmentation part      199.9159128 magnetization 

  free energy =  -0.142879030668E+04  energy without entropy=  -0.142877069101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.55470-16967.39877-17054.57572    19.79075  -200.97841  -115.37812
  Hartree  2516.29367  2667.64837  2700.31346    -1.52343  -192.45704   -98.76961
  E(xc)   -3995.09899 -3997.72353 -3994.65139     2.08472     0.33929     0.51631
  Local    2500.13727  2025.73016  2070.93078   -17.12624   396.72579   213.56901
  n-local -2685.89722 -2685.89722 -2685.89722     0.00000     0.00000     0.00000
  augment  1409.21153  1409.21153  1409.21153     0.00000     0.00000     0.00000
  Kinetic 10525.46746 10516.83670 10525.54326    -3.35386    -0.37435     2.21758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.07246    -7.22423    -4.75677    -0.12806     3.25528     2.15517
  in kB      -7.86541    -5.13179    -3.37901    -0.09097     2.31242     1.53094
  external pressure =       -5.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     13.12 kB
  Total+kin.     8.243      13.507      17.604       0.191      -2.158       2.791


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.79030668 eV

  energy  without entropy=    -1428.77069101  energy(sigma->0) =    -1428.78376812
 
 d Force =-0.3982588E+00[-0.528E+00,-0.268E+00]  d Energy =-0.3988842E+00 0.625E-03
 d Force =-0.1540211E+01[-0.377E+01, 0.691E+00]  d Ewald  =-0.1540706E+01 0.496E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.790307  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.391619 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5393: real time    0.5919
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4642.73       4585.50

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6540: real time   15.9036


--------------------------------------- Iteration   3727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0656
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7451: real time    3.7454
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8749: real time    3.9009

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3500593E+00  (-0.7417058E-02)
 number of electron     895.9999418 magnetization 
 augmentation part      199.9385970 magnetization 

  free energy =  -0.142844019594E+04  energy without entropy=  -0.142842549229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0726
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6507: real time    3.6512
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8190

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9537036E-02  (-0.1055334E-01)
 number of electron     895.9999418 magnetization 
 augmentation part      199.9331962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7847
  2.1363  2.0280  2.0280  1.8398  1.8398  1.3705  1.3705  1.0293  1.0293  1.0021
  1.0021  0.9703  0.9703  0.8862  0.7028  0.7028  0.6949  0.6949  0.5991  0.5991
  0.4339  0.4339  0.4572  0.4572  0.4702  0.4702  0.2712  0.2712  0.2444  0.4071
  0.4071  0.2628  0.3519  0.3519  0.2822  0.3195  0.4083  0.4083  0.3997

  free energy =  -0.142844973298E+04  energy without entropy=  -0.142843526421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0743
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4469: real time    3.4471
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5782: real time    3.6156

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4719710E-03  (-0.6742539E-03)
 number of electron     895.9999418 magnetization 
 augmentation part      199.9338114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7888
  2.1067  2.1067  1.9018  1.9018  1.5087  1.5087  1.2162  1.2162  0.9754  0.9754
  1.0146  0.9307  0.7074  0.7074  0.6276  0.6276  0.5123  0.5123  0.5567  0.5567
  0.4214  0.4214  0.2736  0.2736  0.2457  0.2754  0.4025  0.4025  0.3730  0.3730
  0.4438  0.4438  0.3428  0.3731  0.3731

  free energy =  -0.142845020495E+04  energy without entropy=  -0.142843545363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3727(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0714
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.4583: real time    2.4585
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.5316: real time    2.5586

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5161962E-04  (-0.9761663E-04)
 number of electron     895.9999418 magnetization 
 augmentation part      199.9338114 magnetization 

  free energy =  -0.142845025657E+04  energy without entropy=  -0.142843573824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.10872-16972.31458-17057.99502    15.21475  -195.66544  -110.91385
  Hartree  2523.44345  2663.16674  2696.31996    -6.03172  -188.61345   -95.42964
  E(xc)   -3995.56326 -3998.02665 -3994.94709     2.06764     0.31567     0.58741
  Local    2485.19855  2035.70900  2079.20933    -7.82957   387.26539   205.45863
  n-local -2686.95057 -2686.95057 -2686.95057     0.00000     0.00000     0.00000
  augment  1409.24561  1409.24561  1409.24561     0.00000     0.00000     0.00000
  Kinetic 10526.98765 10518.67841 10526.64249    -3.61166    -0.50865     2.33119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.37876    -6.12353    -4.10676    -0.19056     2.79351     2.03373
  in kB      -7.37264    -4.34990    -2.91727    -0.13536     1.98439     1.44468
  external pressure =       -4.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     13.71 kB
  Total+kin.     8.732      14.078      18.319       0.109      -2.354       2.896


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.45025657 eV

  energy  without entropy=    -1428.43573824  energy(sigma->0) =    -1428.44541713
 
 d Force =-0.3397243E+00[-0.468E+00,-0.211E+00]  d Energy =-0.3400501E+00 0.326E-03
 d Force =-0.1101614E+00[-0.235E+01, 0.212E+01]  d Ewald  =-0.1107651E+00 0.604E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.450257  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.051569 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5351: real time    0.5877
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4640.62       4585.50

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.7381: real time   15.9887


--------------------------------------- Iteration   3728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0689
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7644: real time    3.7648
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8952: real time    3.9239

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2873974E+00  (-0.5975527E-02)
 number of electron     895.9999619 magnetization 
 augmentation part      199.9502947 magnetization 

  free energy =  -0.142816280756E+04  energy without entropy=  -0.142815239370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0742
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6741: real time    3.6745
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8132: real time    3.8426

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8124676E-02  (-0.8942510E-02)
 number of electron     895.9999619 magnetization 
 augmentation part      199.9472276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.1305  1.9764  1.9764  1.8840  1.8840  1.3542  1.3542  1.2941  1.0114  1.0114
  1.0524  1.0524  0.7141  0.7141  0.6707  0.6707  0.6611  0.5773  0.5265  0.5265
  0.4686  0.4686  0.4288  0.4288  0.4876  0.2353  0.3825  0.3825  0.2702  0.3175
  0.3175  0.2983  0.4225  0.3819  0.3819  0.3688  0.3456

  free energy =  -0.142817093224E+04  energy without entropy=  -0.142816063446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5781: real time    3.5784
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7084: real time    3.7429

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3132795E-03  (-0.6062942E-03)
 number of electron     895.9999619 magnetization 
 augmentation part      199.9494808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.1528  1.9593  1.9593  1.8909  1.8909  1.4439  1.4439  1.2939  1.0128  1.0128
  1.0573  1.0573  0.7504  0.7504  0.6767  0.6767  0.6782  0.6392  0.4636  0.4636
  0.5349  0.5349  0.4351  0.4351  0.5025  0.2349  0.4140  0.4140  0.2847  0.2847
  0.2796  0.3846  0.3846  0.4229  0.3498  0.3594  0.3594  0.3761

  free energy =  -0.142817124552E+04  energy without entropy=  -0.142816073075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3728(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0676
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3269: real time    2.3271
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3909: real time    2.4226

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2138739E-04  (-0.8357226E-04)
 number of electron     895.9999619 magnetization 
 augmentation part      199.9494808 magnetization 

  free energy =  -0.142817126690E+04  energy without entropy=  -0.142816077328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5670: real time    0.5673
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.55075-16978.61195-17062.56453     8.95195  -189.87159  -106.94255
  Hartree  2530.97235  2658.25919  2691.90160   -11.60390  -184.29266   -92.54770
  E(xc)   -3996.01056 -3998.26910 -3995.22853     2.06832     0.32171     0.65371
  Local    2468.92564  2047.44512  2089.07918     4.13605   376.73772   198.19590
  n-local -2688.10432 -2688.10432 -2688.10432     0.00000     0.00000     0.00000
  augment  1409.30394  1409.30394  1409.30394     0.00000     0.00000     0.00000
  Kinetic 10528.41424 10520.54114 10527.63326    -3.77118    -0.68019     2.52641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.68093    -5.06745    -3.61087    -0.21877     2.21499     1.88577
  in kB      -6.87693    -3.59971    -2.56501    -0.15540     1.57344     1.33957
  external pressure =       -4.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     14.26 kB
  Total+kin.     9.273      14.593      18.904       0.048      -2.584       2.983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.17126690 eV

  energy  without entropy=    -1428.16077328  energy(sigma->0) =    -1428.16776903
 
 d Force =-0.2785411E+00[-0.408E+00,-0.149E+00]  d Energy =-0.2789897E+00 0.449E-03
 d Force = 0.1309626E+01[-0.931E+00, 0.355E+01]  d Ewald  = 0.1308934E+01 0.691E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.171267  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.772579 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5399: real time    0.6191
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4637.53       4583.81

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.7961: real time   16.0741


--------------------------------------- Iteration   3729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0691
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7408: real time    3.7412
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8707: real time    3.9004

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2254033E+00  (-0.4862356E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.9691052 magnetization 

  free energy =  -0.142794584221E+04  energy without entropy=  -0.142793666940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0727
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6871: real time    3.6874
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8551

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6688423E-02  (-0.7606067E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.9637399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.1918  2.0892  1.9708  1.7787  1.7787  1.4942  1.4942  1.1472  1.1472  1.0181
  1.0181  0.7299  0.7299  0.7164  0.6199  0.6199  0.5198  0.5198  0.5674  0.2516
  0.4700  0.4700  0.3047  0.3047  0.3751  0.3751  0.4094  0.4094  0.4398  0.3737
  0.3737  0.3211  0.3669  0.3669  0.3736

  free energy =  -0.142795253063E+04  energy without entropy=  -0.142794337617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0702
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3993: real time    3.3996
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5379: real time    3.5641

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2976798E-03  (-0.4955788E-03)
 number of electron     895.9999808 magnetization 
 augmentation part      199.9646858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.2224  2.1146  1.8332  1.7616  1.7616  1.5291  1.5291  1.1450  1.1450  1.1037
  1.1037  0.7312  0.7312  0.6534  0.6534  0.6209  0.6209  0.5702  0.5702  0.2515
  0.4932  0.4932  0.4365  0.4365  0.3219  0.3219  0.3760  0.3760  0.2899  0.3597
  0.3597  0.4496  0.3263  0.3852  0.3852  0.3785

  free energy =  -0.142795282831E+04  energy without entropy=  -0.142794369782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3729(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0676
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2353: real time    2.2355
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2996: real time    2.3313

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2052780E-04  (-0.6151343E-04)
 number of electron     895.9999808 magnetization 
 augmentation part      199.9646858 magnetization 

  free energy =  -0.142795284884E+04  energy without entropy=  -0.142794376133E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5675: real time    0.5678
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.97237-16986.29216-17068.15039     1.07246  -183.72869  -103.62056
  Hartree  2538.58050  2652.88876  2686.44948   -17.88339  -180.01963   -90.19571
  E(xc)   -3996.44047 -3998.45321 -3995.49230     2.07267     0.34430     0.71631
  Local    2451.58517  2060.82095  2100.96444    18.28214   365.76863   192.00332
  n-local -2689.27013 -2689.27013 -2689.27013     0.00000     0.00000     0.00000
  augment  1409.36142  1409.36142  1409.36142     0.00000     0.00000     0.00000
  Kinetic 10529.71173 10522.44579 10528.51347    -3.78228    -0.83989     2.78240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.07562    -4.13007    -3.25549    -0.23840     1.52472     1.68576
  in kB      -6.44694    -2.93383    -2.31257    -0.16935     1.08310     1.19750
  external pressure =       -3.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     14.72 kB
  Total+kin.     9.799      15.003      19.360      -0.010      -2.848       3.031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.95284884 eV

  energy  without entropy=    -1427.94376133  energy(sigma->0) =    -1427.94981967
 
 d Force =-0.2179108E+00[-0.348E+00,-0.878E-01]  d Energy =-0.2184181E+00 0.507E-03
 d Force = 0.2688585E+01[ 0.439E+00, 0.494E+01]  d Ewald  = 0.2687828E+01 0.756E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.952849  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.554161 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5382: real time    0.5907
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4636.83       4584.66

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5080: real time   15.7569


--------------------------------------- Iteration   3730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0710
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7957: real time    3.7961
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9277: real time    3.9572

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1678114E+00  (-0.5063718E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.9853652 magnetization 

  free energy =  -0.142778501692E+04  energy without entropy=  -0.142777331030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0717
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6601: real time    3.6604
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8006: real time    3.8271

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7297472E-02  (-0.8095476E-02)
 number of electron     895.9999902 magnetization 
 augmentation part      199.9788342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.1921  2.0917  1.7795  1.7795  1.8281  1.4461  1.4461  1.3961  1.3961  1.0782
  1.0782  0.8177  0.8177  0.8163  0.6232  0.6232  0.5843  0.5843  0.6329  0.2404
  0.3756  0.3756  0.4426  0.4426  0.2876  0.2876  0.5396  0.3813  0.3813  0.4760
  0.4760  0.4781  0.3411  0.3411  0.3471  0.3822  0.3822  0.3947

  free energy =  -0.142779231439E+04  energy without entropy=  -0.142778054039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0704
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5053: real time    3.5056
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6374: real time    3.6718

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3614258E-03  (-0.5452654E-03)
 number of electron     895.9999902 magnetization 
 augmentation part      199.9794807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.1616  2.1616  1.8060  1.8060  1.7458  1.7458  1.4600  1.4600  1.2434  1.1570
  0.8347  0.8347  0.8697  0.8697  0.6417  0.6417  0.7180  0.5711  0.5711  0.5747
  0.5747  0.2422  0.2823  0.2823  0.3832  0.3832  0.4293  0.4293  0.3841  0.3841
  0.4705  0.4705  0.4707  0.3109  0.3577  0.3577  0.3775  0.3775  0.3919

  free energy =  -0.142779267582E+04  energy without entropy=  -0.142778102201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3730(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0674
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2756: real time    2.2758
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3402: real time    2.3714

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3067181E-04  (-0.6785372E-04)
 number of electron     895.9999902 magnetization 
 augmentation part      199.9794807 magnetization 

  free energy =  -0.142779270649E+04  energy without entropy=  -0.142778108146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.48280-16995.34026-17074.58870    -8.31839  -177.39898  -101.08701
  Hartree  2546.29942  2647.27116  2680.26797   -25.05690  -175.58208   -88.45351
  E(xc)   -3996.85801 -3998.58605 -3995.74715     2.08254     0.38613     0.76895
  Local    2433.25542  2075.63291  2114.44438    34.74530   354.35262   187.07495
  n-local -2690.41863 -2690.41863 -2690.41863     0.00000     0.00000     0.00000
  augment  1409.40610  1409.40610  1409.40610     0.00000     0.00000     0.00000
  Kinetic 10530.82944 10524.30800 10529.24533    -3.63869    -0.98717     3.11259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.60053    -3.35824    -3.02218    -0.18613     0.77054     1.41597
  in kB      -6.10946    -2.38555    -2.14683    -0.13222     0.54736     1.00585
  external pressure =       -3.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     15.09 kB
  Total+kin.    10.281      15.280      19.696      -0.018      -3.118       3.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.79270649 eV

  energy  without entropy=    -1427.78108146  energy(sigma->0) =    -1427.78883148
 
 d Force =-0.1597844E+00[-0.292E+00,-0.280E-01]  d Energy =-0.1601424E+00 0.358E-03
 d Force = 0.3997846E+01[ 0.174E+01, 0.626E+01]  d Ewald  = 0.3997065E+01 0.781E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.792706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.394019 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5387: real time    0.5938
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4635.00       4582.55

    ORTHCH:  cpu time    0.2657: real time    0.2657
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.6774: real time   15.9332


--------------------------------------- Iteration   3731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0631
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7770: real time    3.7773
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9091: real time    3.9308

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1140180E+00  (-0.5490414E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.9956852 magnetization 

  free energy =  -0.142767865783E+04  energy without entropy=  -0.142766079464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0659
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6698: real time    3.6702
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7992: real time    3.8300

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7812961E-02  (-0.8561651E-02)
 number of electron     895.9999919 magnetization 
 augmentation part      199.9876380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.1017  2.1017  2.0303  2.0303  1.4545  1.4545  1.2362  1.1709  1.1709  0.9396
  0.9396  1.0146  0.7208  0.7208  0.6642  0.6642  0.5890  0.5890  0.5195  0.5195
  0.3710  0.3710  0.4298  0.4298  0.2660  0.2660  0.3412  0.3412  0.4495  0.4495
  0.3889  0.3889  0.3309  0.3309  0.3492  0.4029

  free energy =  -0.142768647079E+04  energy without entropy=  -0.142766866158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4036: real time    3.4038
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5378: real time    3.5646

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3599051E-03  (-0.5082235E-03)
 number of electron     895.9999919 magnetization 
 augmentation part      199.9906697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.1030  2.1030  2.0366  2.0366  1.4710  1.4710  1.2169  1.2030  1.2030  1.0242
  1.0242  1.0068  0.7283  0.7283  0.6306  0.6306  0.6601  0.6601  0.5068  0.5068
  0.3455  0.3455  0.3677  0.3677  0.4665  0.4665  0.4747  0.2704  0.3548  0.3548
  0.4058  0.4058  0.3148  0.3148  0.4058  0.3538  0.3538

  free energy =  -0.142768683069E+04  energy without entropy=  -0.142766919048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3731(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0685
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2948: real time    2.2950
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3666: real time    2.3909

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3757744E-04  (-0.5953801E-04)
 number of electron     895.9999919 magnetization 
 augmentation part      199.9906697 magnetization 

  free energy =  -0.142768686827E+04  energy without entropy=  -0.142766922964E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17253.20180-17005.72451-17081.69426   -19.08558  -171.07336   -99.46065
  Hartree  2553.88221  2641.16575  2672.94677   -33.13444  -171.43396   -87.32674
  E(xc)   -3997.25378 -3998.65937 -3995.98982     2.09544     0.43798     0.80942
  Local    2414.25712  2091.98586  2129.62168    53.39930   343.08282   183.55205
  n-local -2691.54353 -2691.54353 -2691.54353     0.00000     0.00000     0.00000
  augment  1409.44372  1409.44372  1409.44372     0.00000     0.00000     0.00000
  Kinetic 10531.78062 10526.09198 10529.89161    -3.36964    -1.05164     3.49595
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.26692    -2.87158    -2.95531    -0.09492    -0.03816     1.07003
  in kB      -5.87247    -2.03985    -2.09933    -0.06743    -0.02711     0.76011
  external pressure =       -3.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     15.31 kB
  Total+kin.    10.709      15.343      19.874       0.000      -3.393       2.945


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.68686827 eV

  energy  without entropy=    -1427.66922964  energy(sigma->0) =    -1427.68098873
 
 d Force =-0.1056662E+00[-0.239E+00, 0.276E-01]  d Energy =-0.1058382E+00 0.172E-03
 d Force = 0.5209796E+01[ 0.294E+01, 0.748E+01]  d Ewald  = 0.5209031E+01 0.764E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.686868  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.288181 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5327: real time    0.5873
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4634.16       4584.94

    ORTHCH:  cpu time    0.2618: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5824: real time   15.8236


--------------------------------------- Iteration   3732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0669
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7680: real time    3.7684
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8983: real time    3.9252

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6596373E-01  (-0.6950655E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      200.0052771 magnetization 

  free energy =  -0.142762086697E+04  energy without entropy=  -0.142759483212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6811: real time    3.6815
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8470

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8994051E-02  (-0.9718804E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.9996208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.1928  2.1928  1.9999  1.9999  1.5495  1.5495  1.2129  1.2129  1.1683  1.1683
  1.1193  0.9588  0.8390  0.8390  0.6800  0.6800  0.6691  0.6691  0.5213  0.5213
  0.3854  0.3854  0.2284  0.4342  0.4342  0.2676  0.3453  0.3453  0.5043  0.4879
  0.3853  0.3853  0.4080  0.4080  0.4200  0.4152  0.3407  0.3608  0.3608

  free energy =  -0.142762986102E+04  energy without entropy=  -0.142760360246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0707
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3905: real time    3.3908
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5212: real time    3.5564

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4499452E-03  (-0.5780205E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      200.0004333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.1200  2.1200  2.1346  1.9916  1.4948  1.4948  1.2220  1.2220  1.0630  1.0630
  0.8712  0.8712  0.7620  0.7620  0.6061  0.6061  0.5505  0.5505  0.4905  0.4905
  0.3890  0.3890  0.5139  0.2734  0.2734  0.4004  0.4004  0.3554  0.3554  0.4679
  0.4080  0.3048  0.3197  0.3313  0.3483

  free energy =  -0.142763031096E+04  energy without entropy=  -0.142760434330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3732(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0694
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2878: real time    2.2880
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3523: real time    2.3856

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3679688E-04  (-0.7143722E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      200.0004333 magnetization 

  free energy =  -0.142763034776E+04  energy without entropy=  -0.142760422366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5673: real time    0.5675
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0647: real time    0.0650
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.26314-17017.39463-17089.26909   -31.07324  -164.97016   -98.83958
  Hartree  2561.43412  2634.71185  2665.31422   -42.04169  -167.39413   -86.98767
  E(xc)   -3997.63225 -3998.68399 -3996.22735     2.11199     0.49323     0.83947
  Local    2394.61342  2109.78098  2145.55930    74.04591   331.97340   181.75915
  n-local -2692.57003 -2692.57003 -2692.57003     0.00000     0.00000     0.00000
  augment  1409.46267  1409.46267  1409.46267     0.00000     0.00000     0.00000
  Kinetic 10532.49812 10527.74743 10530.44022    -2.98891    -1.02404     3.90536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.08856    -2.57719    -2.92154     0.05406    -0.92170     0.67672
  in kB      -5.74578    -1.83073    -2.07534     0.03840    -0.65474     0.48072
  external pressure =       -3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     15.44 kB
  Total+kin.    11.071      15.263      19.988       0.060      -3.696       2.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.63034776 eV

  energy  without entropy=    -1427.60422366  energy(sigma->0) =    -1427.62163973
 
 d Force =-0.5620858E-01[-0.191E+00, 0.788E-01]  d Energy =-0.5652051E-01 0.312E-03
 d Force = 0.6306784E+01[ 0.402E+01, 0.859E+01]  d Ewald  = 0.6306087E+01 0.697E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.630348  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.231660 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5349: real time    0.5895
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4632.05       4586.77

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5541: real time   15.8153


--------------------------------------- Iteration   3733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0686
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7334: real time    3.7336
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8647: real time    3.8925

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2158142E-01  (-0.6194706E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0128716 magnetization 

  free energy =  -0.142760872955E+04  energy without entropy=  -0.142757339707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6016: real time    3.6019
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0073: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7425: real time    3.7677

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8401159E-02  (-0.9078705E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0072813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.2260  1.9978  1.9978  1.9934  1.5857  1.5857  1.2443  1.2443  1.0988  1.0988
  0.9021  0.9021  0.8161  0.8161  0.6552  0.6552  0.6378  0.6178  0.4070  0.4070
  0.2142  0.4888  0.4888  0.4384  0.4384  0.2908  0.2908  0.3554  0.3554  0.5021
  0.5021  0.4546  0.3398  0.3560  0.3560  0.3737  0.4210

  free energy =  -0.142761713071E+04  energy without entropy=  -0.142758192765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0791
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3676: real time    3.3687
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5003: real time    3.5445

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3851627E-03  (-0.5271080E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0076922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.2374  1.9939  1.9939  1.9825  1.5857  1.5857  1.2692  1.2692  1.1385  1.1385
  0.9017  0.9017  0.8162  0.8162  0.6930  0.6930  0.1999  0.6342  0.4089  0.4089
  0.4502  0.4502  0.5055  0.5055  0.5340  0.5340  0.3527  0.3527  0.4955  0.4274
  0.4274  0.3011  0.3011  0.2991  0.4280  0.3864  0.3392  0.3596

  free energy =  -0.142761751587E+04  energy without entropy=  -0.142758239744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3733(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0646
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1971: real time    2.1973
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2603: real time    2.2890

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3874326E-04  (-0.5901508E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      200.0076922 magnetization 

  free energy =  -0.142761755461E+04  energy without entropy=  -0.142758248057E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0371
    FORNL :  cpu time    0.5733: real time    0.5735
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.81230-17030.27964-17097.10730   -44.10743  -159.32885   -99.29801
  Hartree  2568.80298  2627.86087  2657.29837   -51.53346  -163.89982   -87.48053
  E(xc)   -3997.98599 -3998.65756 -3996.45987     2.13421     0.55216     0.85494
  Local    2374.67690  2129.04018  2162.07583    96.28252   321.72849   181.79345
  n-local -2693.49708 -2693.49708 -2693.49708     0.00000     0.00000     0.00000
  augment  1409.46949  1409.46949  1409.46949     0.00000     0.00000     0.00000
  Kinetic 10532.97338 10529.20590 10530.93306    -2.53772    -0.88952     4.33407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.00411    -2.48932    -2.91898     0.23812    -1.83753     0.20391
  in kB      -5.68579    -1.76831    -2.07352     0.16915    -1.30531     0.14485
  external pressure =       -3.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     15.49 kB
  Total+kin.    11.407      15.035      20.036       0.146      -4.005       2.611


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.61755461 eV

  energy  without entropy=    -1427.58248057  energy(sigma->0) =    -1427.60586326
 
 d Force =-0.1249213E-01[-0.150E+00, 0.125E+00]  d Energy =-0.1279315E-01 0.301E-03
 d Force = 0.7273494E+01[ 0.497E+01, 0.957E+01]  d Ewald  = 0.7272865E+01 0.629E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.617555  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.218867 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5371: real time    0.5938
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4628.95       4586.34

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3467: real time   15.5991


--------------------------------------- Iteration   3734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7422: real time    3.7426
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8715: real time    3.8991

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1552303E-01  (-0.6161518E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      200.0202382 magnetization 

  free energy =  -0.142763303890E+04  energy without entropy=  -0.142759020473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0714
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6546: real time    3.6549
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8216

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8837786E-02  (-0.9560520E-02)
 number of electron     895.9999833 magnetization 
 augmentation part      200.0181442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1833  2.0316  2.0316  1.6952  1.4777  1.3022  1.3022  1.2484  0.9879  0.9879
  0.9599  0.7986  0.7986  0.6609  0.6609  0.6643  0.6643  0.4294  0.4294  0.5523
  0.5135  0.4591  0.4591  0.2443  0.2629  0.3724  0.3724  0.3271  0.3271  0.3302
  0.3302  0.4015  0.4015  0.4154  0.4154

  free energy =  -0.142764187669E+04  energy without entropy=  -0.142759936229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0682
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3969: real time    3.3972
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5263: real time    3.5592

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4172569E-03  (-0.5328753E-03)
 number of electron     895.9999833 magnetization 
 augmentation part      200.0175958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1333  2.0214  2.0214  1.8774  1.3540  1.3540  1.2907  1.2907  1.0338  1.0338
  0.9514  0.9514  0.6854  0.6854  0.7640  0.6745  0.6745  0.4953  0.4953  0.4517
  0.4517  0.5855  0.2518  0.2518  0.3458  0.3458  0.5080  0.3557  0.3557  0.4334
  0.4334  0.3486  0.3486  0.4142  0.4142  0.3407

  free energy =  -0.142764229395E+04  energy without entropy=  -0.142759958267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3734(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0680
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2845: real time    2.2848
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.3813

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3908584E-04  (-0.6137677E-04)
 number of electron     895.9999833 magnetization 
 augmentation part      200.0175958 magnetization 

  free energy =  -0.142764233303E+04  energy without entropy=  -0.142759972529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.00521-17044.28869-17105.00679   -58.00209  -154.40929  -100.88741
  Hartree  2576.12117  2620.79131  2649.39913   -61.60961  -161.17828   -88.81630
  E(xc)   -3998.29176 -3998.56411 -3996.66413     2.16159     0.61318     0.85523
  Local    2354.57455  2149.58793  2178.56186   119.95242   312.89718   183.75573
  n-local -2694.29683 -2694.29683 -2694.29683     0.00000     0.00000     0.00000
  augment  1409.51755  1409.51755  1409.51755     0.00000     0.00000     0.00000
  Kinetic 10533.22191 10530.47549 10531.39574    -2.05146    -0.64897     4.76011
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.79010    -2.40884    -2.72494     0.45086    -2.72618    -0.33264
  in kB      -5.53376    -1.71114    -1.93568     0.32027    -1.93656    -0.23629
  external pressure =       -3.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     15.62 kB
  Total+kin.    11.873      14.806      20.175       0.256      -4.285       2.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.64233303 eV

  energy  without entropy=    -1427.59972529  energy(sigma->0) =    -1427.62813045
 
 d Force = 0.2497224E-01[-0.114E+00, 0.164E+00]  d Energy = 0.2477842E-01 0.194E-03
 d Force = 0.8102048E+01[ 0.579E+01, 0.104E+02]  d Ewald  = 0.8101551E+01 0.497E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.642333  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.243646 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5313: real time    0.5836
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4628.39       4588.03

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4916: real time   15.7430


--------------------------------------- Iteration   3735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0643
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6735: real time    3.6739
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8053: real time    3.8304

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4854956E-01  (-0.4811004E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      200.0328037 magnetization 

  free energy =  -0.142769084351E+04  energy without entropy=  -0.142764336962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0723
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5713: real time    3.5725
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7037: real time    3.7407

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7145653E-02  (-0.7964263E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      200.0207529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1113  2.0504  2.0504  1.8453  1.3737  1.3737  1.3010  1.3010  1.1745  1.1745
  0.9285  0.9285  0.7229  0.7229  0.8081  0.7511  0.7511  0.5720  0.5720  0.4351
  0.4351  0.6030  0.5541  0.2420  0.2982  0.2982  0.4252  0.4252  0.4595  0.4595
  0.3397  0.3397  0.3695  0.3695  0.3190  0.3427  0.4046  0.3810

  free energy =  -0.142769798916E+04  energy without entropy=  -0.142765054323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0656
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.2604: real time    3.2608
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4033: real time    3.4247

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3513653E-03  (-0.4666220E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      200.0240254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.1199  2.1199  2.0874  1.6805  1.4549  1.4549  1.2864  1.2864  1.1979  1.0386
  1.0386  0.9016  0.9016  0.9134  0.7253  0.7253  0.7695  0.6160  0.6160  0.5497
  0.5497  0.4224  0.4224  0.3524  0.3524  0.2344  0.5519  0.3040  0.3040  0.4154
  0.4154  0.4591  0.4591  0.3698  0.3698  0.3343  0.3343  0.3818  0.4146

  free energy =  -0.142769834053E+04  energy without entropy=  -0.142765079686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3735(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1853: real time    2.1856
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2580: real time    2.2782

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2325314E-04  (-0.6074682E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      200.0240254 magnetization 

  free energy =  -0.142769836378E+04  energy without entropy=  -0.142765069518E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5606: real time    0.5607
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.00781-17059.30804-17112.77260   -72.56419  -150.48306  -103.63800
  Hartree  2582.81512  2613.50212  2641.31056   -72.05091  -159.05960   -90.98259
  E(xc)   -3998.57167 -3998.43222 -3996.86232     2.19616     0.66981     0.84260
  Local    2334.86075  2171.25930  2194.96630   144.65478   305.56109   187.72558
  n-local -2694.95488 -2694.95488 -2694.95488     0.00000     0.00000     0.00000
  augment  1409.54872  1409.54872  1409.54872     0.00000     0.00000     0.00000
  Kinetic 10533.25090 10531.52379 10531.81717    -1.56756    -0.33655     5.16769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.69034    -2.49268    -2.57853     0.66828    -3.64831    -0.88472
  in kB      -5.46290    -1.77070    -1.83168     0.47472    -2.59161    -0.62847
  external pressure =       -3.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     15.66 kB
  Total+kin.    12.289      14.469      20.236       0.372      -4.588       2.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.69836378 eV

  energy  without entropy=    -1427.65069518  energy(sigma->0) =    -1427.68247425
 
 d Force = 0.5601155E-01[-0.853E-01, 0.197E+00]  d Energy = 0.5603075E-01-0.192E-04
 d Force = 0.8788080E+01[ 0.646E+01, 0.111E+02]  d Ewald  = 0.8787722E+01 0.358E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.698364  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.299676 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5278: real time    0.5850
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36842.34 KBytes
  max/ min on nodes  :       4629.52       4588.45

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.1152: real time   15.3435


--------------------------------------- Iteration   3736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0645
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7382: real time    3.7386
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8663: real time    3.8926

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7206838E-01  (-0.5667392E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0318668 magnetization 

  free energy =  -0.142777040891E+04  energy without entropy=  -0.142772144905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6297: real time    3.6301
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7944

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8581146E-02  (-0.9298222E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0232891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.0150  2.0150  1.9192  1.7980  1.7980  1.3122  1.3122  1.2928  1.2457  0.9213
  0.9213  0.8396  0.8396  0.7008  0.7008  0.6296  0.6296  0.5706  0.5706  0.2326
  0.2326  0.4808  0.4808  0.4426  0.4426  0.3596  0.3596  0.2922  0.3032  0.4236
  0.4236  0.3432  0.4229  0.4229  0.4092  0.4244

  free energy =  -0.142777899006E+04  energy without entropy=  -0.142772975915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0753
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4318: real time    3.4320
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5735: real time    3.6018

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3602663E-03  (-0.5737209E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0251936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.0747  2.0747  1.8754  1.8754  1.7231  1.3544  1.3544  1.2907  1.2437  0.8863
  0.8863  0.9406  0.9406  0.7139  0.7139  0.6713  0.6713  0.5831  0.5831  0.4473
  0.4473  0.2375  0.2375  0.3557  0.3557  0.2951  0.2951  0.4372  0.4372  0.4228
  0.4228  0.4658  0.4658  0.3458  0.4425  0.4005  0.4005

  free energy =  -0.142777935032E+04  energy without entropy=  -0.142773026463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3736(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0688
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2419: real time    2.2421
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3066: real time    2.3389

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3311745E-04  (-0.6917513E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      200.0251936 magnetization 

  free energy =  -0.142777938344E+04  energy without entropy=  -0.142773026444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.99534-17075.20396-17120.22578   -87.59600  -147.82280  -107.55826
  Hartree  2589.55658  2605.25293  2633.45505   -82.69049  -157.81497   -94.02265
  E(xc)   -3998.83402 -3998.28287 -3997.06633     2.24410     0.72097     0.81322
  Local    2314.92281  2194.61216  2210.60655   170.06878   300.27628   193.77373
  n-local -2695.39564 -2695.39564 -2695.39564     0.00000     0.00000     0.00000
  augment  1409.52286  1409.52286  1409.52286     0.00000     0.00000     0.00000
  Kinetic 10533.02471 10532.33416 10532.13400    -1.15804     0.02443     5.54966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.82951    -2.79184    -2.60077     0.86834    -4.61610    -1.44431
  in kB      -5.56176    -1.98321    -1.84748     0.61684    -3.27908    -1.02598
  external pressure =       -3.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     15.56 kB
  Total+kin.    12.562      13.991      20.133       0.479      -4.931       1.655


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.77938344 eV

  energy  without entropy=    -1427.73026444  energy(sigma->0) =    -1427.76301044
 
 d Force = 0.8090571E-01[-0.625E-01, 0.224E+00]  d Energy = 0.8101966E-01-0.114E-03
 d Force = 0.9336804E+01[ 0.700E+01, 0.117E+02]  d Ewald  = 0.9336599E+01 0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.779383  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.380696 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5390: real time    0.6013
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4630.08       4586.91

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.4900: real time   16.1622


--------------------------------------- Iteration   3737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0694
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7560: real time    3.7563
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9169

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9249476E-01  (-0.5899904E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      200.0318045 magnetization 

  free energy =  -0.142787184508E+04  energy without entropy=  -0.142782412865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6423: real time    3.6432
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.8077

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7713185E-02  (-0.8560649E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      200.0291510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1095  1.9349  1.9349  1.7793  1.7793  1.4130  1.4130  1.3781  1.2788  1.0366
  1.0366  0.9479  0.9479  0.7699  0.7699  0.6333  0.6333  0.6699  0.6699  0.4977
  0.4977  0.3848  0.3848  0.5308  0.2189  0.2357  0.4332  0.4332  0.4109  0.4109
  0.3091  0.3091  0.3051  0.4227  0.4227  0.4273  0.3819  0.3819  0.3740

  free energy =  -0.142787955827E+04  energy without entropy=  -0.142783224463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0675
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4127: real time    3.4131
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5432: real time    3.5749

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3179373E-03  (-0.4860201E-03)
 number of electron     896.0000260 magnetization 
 augmentation part      200.0281351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.0504  2.0046  2.0046  1.6614  1.6614  1.5013  1.2762  1.2762  1.1114  1.1114
  0.7621  0.7621  0.8418  0.7550  0.4764  0.4764  0.5934  0.5934  0.6354  0.4511
  0.4511  0.2370  0.2536  0.4896  0.4896  0.4136  0.4136  0.2904  0.3386  0.3386
  0.4578  0.4578  0.4026  0.4026  0.4107

  free energy =  -0.142787987620E+04  energy without entropy=  -0.142783263953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3737(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2796: real time    2.2798
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3436: real time    2.3738

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2292510E-04  (-0.6354035E-04)
 number of electron     896.0000260 magnetization 
 augmentation part      200.0281351 magnetization 

  free energy =  -0.142787989913E+04  energy without entropy=  -0.142783283966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.15165-17091.82312-17127.20554  -102.90112  -146.69488  -112.63482
  Hartree  2595.95962  2596.78273  2626.09258   -93.64955  -157.86584   -97.98495
  E(xc)   -3999.04935 -3998.10259 -3997.24626     2.29603     0.77756     0.76778
  Local    2295.52592  2218.86385  2225.20573   196.09695   297.91951   201.97024
  n-local -2695.68570 -2695.68570 -2695.68570     0.00000     0.00000     0.00000
  augment  1409.50771  1409.50771  1409.50771     0.00000     0.00000     0.00000
  Kinetic 10532.62780 10532.96727 10532.37745    -0.79194     0.34830     5.88834
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.89712    -3.12133    -2.58552     1.05037    -5.51536    -1.99341
  in kB      -5.60979    -2.21726    -1.83665     0.74614    -3.91788    -1.41604
  external pressure =       -3.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     15.48 kB
  Total+kin.    12.905      13.509      20.016       0.577      -5.243       1.270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.87989913 eV

  energy  without entropy=    -1427.83283966  energy(sigma->0) =    -1427.86421264
 
 d Force = 0.1005233E+00[-0.445E-01, 0.246E+00]  d Energy = 0.1005157E+00 0.757E-05
 d Force = 0.9755413E+01[ 0.741E+01, 0.121E+02]  d Ewald  = 0.9755356E+01 0.569E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.879899  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.481212 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5438: real time    0.6093
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4630.50       4592.53

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5210: real time   15.7930


--------------------------------------- Iteration   3738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0707
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7351: real time    3.7354
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8658: real time    3.8961

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1069071E+00  (-0.5455067E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      200.0354236 magnetization 

  free energy =  -0.142798678334E+04  energy without entropy=  -0.142794451669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0806
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7862: real time    3.8217

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7801143E-02  (-0.8509200E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      200.0288387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1560  2.1560  1.7399  1.7399  1.5715  1.5715  1.4879  1.2751  1.2751  1.2578
  0.7756  0.7756  0.7527  0.7527  0.7464  0.5848  0.5848  0.6477  0.4956  0.4956
  0.2496  0.2547  0.4735  0.4735  0.2879  0.4216  0.4216  0.4901  0.4901  0.3342
  0.3342  0.4256  0.4256  0.4243  0.4243  0.3952  0.3952

  free energy =  -0.142799458448E+04  energy without entropy=  -0.142795227585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0696
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4083: real time    3.4086
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5407: real time    3.5741

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3301179E-03  (-0.4881513E-03)
 number of electron     896.0000401 magnetization 
 augmentation part      200.0285299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.1420  2.1420  1.6992  1.6992  1.6992  1.6992  1.4440  1.2719  1.2719  1.2991
  0.7801  0.7801  0.7818  0.7818  0.7697  0.6758  0.6758  0.4545  0.4545  0.5920
  0.5920  0.4557  0.4557  0.2468  0.2468  0.4332  0.4332  0.4996  0.4996  0.2854
  0.3372  0.3372  0.3948  0.3948  0.4675  0.4016  0.4016  0.3909

  free energy =  -0.142799491460E+04  energy without entropy=  -0.142795230837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3738(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0671
    SETDIJ:  cpu time    0.0282: real time    0.0283
     EDDAV:  cpu time    2.2448: real time    2.2450
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3200: real time    2.3428

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2589173E-04  (-0.5590129E-04)
 number of electron     896.0000401 magnetization 
 augmentation part      200.0285299 magnetization 

  free energy =  -0.142799494049E+04  energy without entropy=  -0.142795242183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.66607-17108.99528-17133.57279  -118.28822  -147.35008  -118.83378
  Hartree  2601.54758  2588.13683  2619.01295  -104.49819  -159.05791  -102.76398
  E(xc)   -3999.22879 -3997.90927 -3997.40813     2.35850     0.82776     0.71119
  Local    2277.25224  2243.78600  2238.81153   222.10882   298.51895   212.21397
  n-local -2695.81769 -2695.81769 -2695.81769     0.00000     0.00000     0.00000
  augment  1409.48797  1409.48797  1409.48797     0.00000     0.00000     0.00000
  Kinetic 10532.06520 10533.41087 10532.49260    -0.52307     0.64336     6.15270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.99104    -3.53206    -2.62504     1.15786    -6.41791    -2.51989
  in kB      -5.67650    -2.50902    -1.86472     0.82250    -4.55901    -1.79002
  external pressure =       -3.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     15.35 kB
  Total+kin.    13.244      12.990      19.822       0.625      -5.581       0.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.99494049 eV

  energy  without entropy=    -1427.95242183  energy(sigma->0) =    -1427.98076761
 
 d Force = 0.1151436E+00[-0.321E-01, 0.262E+00]  d Energy = 0.1150414E+00 0.102E-03
 d Force = 0.1005353E+02[ 0.770E+01, 0.124E+02]  d Ewald  = 0.1005365E+02-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.994940  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.596253 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5478: real time    0.6053
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4634.30       4593.23

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4858: real time   15.7475


--------------------------------------- Iteration   3739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0871
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7106: real time    3.7122
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8406: real time    3.8884

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1160133E+00  (-0.6184592E-02)
 number of electron     896.0000427 magnetization 
 augmentation part      200.0333121 magnetization 

  free energy =  -0.142811092787E+04  energy without entropy=  -0.142807412229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6426: real time    3.6430
       DOS:  cpu time    0.0020: real time    1.0104
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7736: real time    4.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8872222E-02  (-0.9559771E-02)
 number of electron     896.0000427 magnetization 
 augmentation part      200.0266466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1737  2.1737  1.9427  1.6612  1.6612  1.4926  1.4926  1.2903  1.2903  1.0370
  0.8261  0.8261  0.7402  0.6326  0.6326  0.6165  0.2142  0.4449  0.4449  0.4810
  0.4810  0.5455  0.5455  0.4007  0.4007  0.4517  0.4517  0.3260  0.3260  0.3420
  0.3580  0.3580  0.4069  0.4069  0.3777

  free energy =  -0.142811980009E+04  energy without entropy=  -0.142808320791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.1365
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.4063: real time    3.4071
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5546: real time    3.6362

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3735236E-03  (-0.5541068E-03)
 number of electron     896.0000427 magnetization 
 augmentation part      200.0304298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1700  2.1700  1.9395  1.6525  1.6525  1.4943  1.4943  1.2923  1.2923  1.0768
  0.9433  0.9433  0.6380  0.6380  0.6688  0.5461  0.5461  0.6040  0.5331  0.5331
  0.2102  0.4430  0.4430  0.3742  0.3742  0.4573  0.4573  0.3179  0.3179  0.4162
  0.4162  0.3408  0.3718  0.3718  0.3921  0.3921

  free energy =  -0.142812017361E+04  energy without entropy=  -0.142808355091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3739(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2590: real time    2.2593
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3309: real time    2.3530

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1437156E-04  (-0.6764607E-04)
 number of electron     896.0000427 magnetization 
 augmentation part      200.0304298 magnetization 

  free energy =  -0.142812018799E+04  energy without entropy=  -0.142808344934E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.73436-17126.53457-17139.20865  -133.57007  -150.01364  -126.10178
  Hartree  2606.90009  2579.07081  2612.50587  -115.47142  -161.84490  -108.35032
  E(xc)   -3999.35499 -3997.69599 -3997.53263     2.42661     0.87775     0.64329
  Local    2259.71767  2269.54321  2251.03213   248.19145   302.87560   224.44286
  n-local -2695.77345 -2695.77345 -2695.77345     0.00000     0.00000     0.00000
  augment  1409.49165  1409.49165  1409.49165     0.00000     0.00000     0.00000
  Kinetic 10531.42047 10533.69932 10532.48906    -0.33349     0.85243     6.30422
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.96441    -3.83050    -2.62750     1.24308    -7.25275    -3.06172
  in kB      -5.65758    -2.72103    -1.86647     0.88303    -5.15205    -2.17492
  external pressure =       -3.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     15.29 kB
  Total+kin.    13.675      12.575      19.620       0.659      -5.904       0.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.12018799 eV

  energy  without entropy=    -1428.08344934  energy(sigma->0) =    -1428.10794177
 
 d Force = 0.1253122E+00[-0.234E-01, 0.274E+00]  d Energy = 0.1252475E+00 0.647E-04
 d Force = 0.1024283E+02[ 0.789E+01, 0.126E+02]  d Ewald  = 0.1024312E+02-0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.120188  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.721501 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5364: real time    0.5915
    FEWALD:  cpu time    0.0092: real time    0.0094

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4634.58       4592.95

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4411: real time   16.7726


--------------------------------------- Iteration   3740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0615
    SETDIJ:  cpu time    0.0257: real time    0.0265
     EDDAV:  cpu time    3.6977: real time    3.6981
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8252: real time    3.8502

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1225770E+00  (-0.6005561E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      200.0356243 magnetization 

  free energy =  -0.142824275064E+04  energy without entropy=  -0.142821093507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0665
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6386: real time    3.6389
       DOS:  cpu time    0.0019: real time    0.0352
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7703: real time    3.8338

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8763622E-02  (-0.9440164E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      200.0270811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1673  2.1673  1.8701  1.8701  1.5777  1.5777  1.4044  1.4044  1.1192  1.1192
  1.1238  1.1238  0.6101  0.6101  0.6890  0.6313  0.6313  0.6125  0.4935  0.4935
  0.5323  0.5323  0.2398  0.2398  0.4338  0.4338  0.4635  0.4635  0.3272  0.3272
  0.3600  0.3600  0.4253  0.4253  0.4051  0.4051  0.3932  0.3906

  free energy =  -0.142825151426E+04  energy without entropy=  -0.142821994396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0841
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3230: real time    3.3237
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4513: real time    3.5028

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3830581E-03  (-0.5080429E-03)
 number of electron     896.0000272 magnetization 
 augmentation part      200.0290044 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1703  2.1703  1.8288  1.8288  1.6358  1.6358  1.4672  1.4672  1.1570  1.1570
  1.0997  1.0997  0.6690  0.6690  0.7032  0.6626  0.6626  0.6324  0.5218  0.5218
  0.2208  0.5314  0.5314  0.4413  0.4413  0.4298  0.4298  0.4587  0.4587  0.3038
  0.3038  0.4184  0.4184  0.3312  0.3312  0.3661  0.3661  0.3962  0.3962

  free energy =  -0.142825189732E+04  energy without entropy=  -0.142822040415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3740(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0639
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2819: real time    2.2821
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3528: real time    2.3724

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4572984E-04  (-0.6044226E-04)
 number of electron     896.0000272 magnetization 
 augmentation part      200.0290044 magnetization 

  free energy =  -0.142825194305E+04  energy without entropy=  -0.142822052988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.55479-17144.24350-17144.01323  -148.56887  -154.87491  -134.36406
  Hartree  2611.47135  2569.95877  2607.12380  -126.20149  -165.96179  -114.51932
  E(xc)   -3999.43211 -3997.47992 -3997.61822     2.50077     0.93032     0.56437
  Local    2243.61983  2295.52205  2261.20315   273.73440   310.94204   238.34576
  n-local -2695.58392 -2695.58392 -2695.58392     0.00000     0.00000     0.00000
  augment  1409.49803  1409.49803  1409.49803     0.00000     0.00000     0.00000
  Kinetic 10530.70148 10533.82321 10532.32596    -0.22820     0.98002     6.32549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.91160    -4.13675    -2.69590     1.23662    -7.98432    -3.64776
  in kB      -5.62007    -2.93857    -1.91506     0.87844    -5.67173    -2.59122
  external pressure =       -3.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     15.22 kB
  Total+kin.    14.125      12.180      19.342       0.631      -6.194      -0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.25194305 eV

  energy  without entropy=    -1428.22052988  energy(sigma->0) =    -1428.24147199
 
 d Force = 0.1317973E+00[-0.186E-01, 0.282E+00]  d Energy = 0.1317551E+00 0.422E-04
 d Force = 0.1033341E+02[ 0.797E+01, 0.127E+02]  d Ewald  = 0.1033387E+02-0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.251943  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.853256 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5225: real time    0.5802
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4633.31       4591.12

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3254: real time   15.6109


--------------------------------------- Iteration   3741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0625
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6965: real time    3.6968
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8237: real time    3.8496

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1269774E+00  (-0.5305483E-02)
 number of electron     896.0000054 magnetization 
 augmentation part      200.0309417 magnetization 

  free energy =  -0.142837887476E+04  energy without entropy=  -0.142835056617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0672
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6500: real time    3.6503
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8122

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8309475E-02  (-0.8941593E-02)
 number of electron     896.0000054 magnetization 
 augmentation part      200.0264232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.0867  2.0867  1.8985  1.7514  1.6223  1.6223  1.2883  1.2883  1.0401  1.0401
  0.8943  0.7824  0.7824  0.5986  0.5986  0.4830  0.4830  0.5813  0.5813  0.6323
  0.6323  0.2264  0.4639  0.4639  0.4646  0.4646  0.3000  0.3000  0.4063  0.4063
  0.3473  0.3656  0.3656  0.4159  0.4159  0.3804

  free energy =  -0.142838718424E+04  energy without entropy=  -0.142835875268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0834
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3378: real time    3.3381
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4848: real time    3.5158

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3245427E-03  (-0.4703918E-03)
 number of electron     896.0000054 magnetization 
 augmentation part      200.0276221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.0795  2.0795  1.9178  1.7661  1.6011  1.6011  1.3782  1.3782  1.0291  1.0291
  0.9004  0.7769  0.7769  0.8025  0.8025  0.6383  0.6383  0.4949  0.4949  0.4879
  0.4879  0.6156  0.2404  0.4480  0.4480  0.2939  0.3151  0.3151  0.4790  0.4790
  0.3657  0.3657  0.4013  0.4013  0.4091  0.4091  0.3837

  free energy =  -0.142838750878E+04  energy without entropy=  -0.142835916773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3741(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2421: real time    2.2423
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3112: real time    2.3311

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2190931E-04  (-0.5798626E-04)
 number of electron     896.0000054 magnetization 
 augmentation part      200.0276221 magnetization 

  free energy =  -0.142838753069E+04  energy without entropy=  -0.142835919459E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0081: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.32645-17161.91594-17147.90641  -163.11710  -162.07961  -143.52401
  Hartree  2615.46114  2561.08770  2602.09574  -136.53118  -171.87042  -121.60578
  E(xc)   -3999.46275 -3997.26637 -3997.66855     2.57763     0.98260     0.47983
  Local    2228.98157  2321.27382  2270.04988   298.47055   323.37101   254.24790
  n-local -2695.21637 -2695.21637 -2695.21637     0.00000     0.00000     0.00000
  augment  1409.50589  1409.50589  1409.50589     0.00000     0.00000     0.00000
  Kinetic 10529.92357 10533.72063 10531.99762    -0.19926     1.01681     6.16513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.76488    -4.44212    -2.77367     1.20062    -8.57960    -4.23693
  in kB      -5.51585    -3.15550    -1.97030     0.85287    -6.09459    -3.00973
  external pressure =       -3.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     15.16 kB
  Total+kin.    14.636      11.813      19.033       0.584      -6.433      -0.635


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.38753069 eV

  energy  without entropy=    -1428.35919459  energy(sigma->0) =    -1428.37808532
 
 d Force = 0.1356343E+00[-0.155E-01, 0.287E+00]  d Energy = 0.1355876E+00 0.467E-04
 d Force = 0.1033681E+02[ 0.798E+01, 0.127E+02]  d Ewald  = 0.1033746E+02-0.646E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.387531  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.988843 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5294: real time    0.5857
    FEWALD:  cpu time    0.0089: real time    2.0524

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4630.36       4595.20

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3364: real time   17.9800


--------------------------------------- Iteration   3742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0625
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7416: real time    3.7420
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8692: real time    3.8949

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1284140E+00  (-0.5157603E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      200.0286084 magnetization 

  free energy =  -0.142851592274E+04  energy without entropy=  -0.142848795175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6400: real time    3.6403
       DOS:  cpu time    0.0021: real time    0.4677
    CHARGE:  cpu time    0.0565: real time    0.2355
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    4.4406

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8949862E-02  (-0.9629580E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      200.0225496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.0604  2.0604  1.8635  1.8635  1.6314  1.6314  1.4688  1.4688  1.1793  0.9985
  0.8927  0.8927  0.8118  0.8118  0.7505  0.7505  0.6060  0.6060  0.5185  0.5185
  0.4751  0.4751  0.6105  0.2322  0.4398  0.4398  0.2946  0.2946  0.2989  0.4817
  0.4817  0.3330  0.3799  0.3799  0.4061  0.4089  0.4089  0.4128  0.4128

  free energy =  -0.142852487260E+04  energy without entropy=  -0.142849716421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0648
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3625: real time    3.3629
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5010: real time    3.5217

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3531797E-03  (-0.5077819E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      200.0232802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.0619  1.9261  1.8900  1.8900  1.6691  1.3881  1.3881  1.1878  0.9603  0.9603
  0.8643  0.8643  0.7733  0.5870  0.5870  0.6291  0.6291  0.4972  0.4972  0.2412
  0.5572  0.5572  0.2858  0.2858  0.3360  0.3360  0.4315  0.4315  0.3567  0.3567
  0.4303  0.4303  0.4187  0.4187  0.5006

  free energy =  -0.142852522578E+04  energy without entropy=  -0.142849758676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3742(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0627
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2581: real time    2.2583
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3285: real time    2.3483

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4102080E-04  (-0.5823112E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      200.0232802 magnetization 

  free energy =  -0.142852526680E+04  energy without entropy=  -0.142849756773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.24542-17179.33897-17150.82704  -177.06145  -171.72275  -153.46863
  Hartree  2618.84497  2551.63327  2598.12401  -146.55421  -178.97957  -129.02005
  E(xc)   -3999.44928 -3997.06681 -3997.68871     2.65071     1.02626     0.39066
  Local    2215.85300  2347.32992  2276.61212   322.25447   339.56390   271.40465
  n-local -2694.67706 -2694.67706 -2694.67706     0.00000     0.00000     0.00000
  augment  1409.49137  1409.49137  1409.49137     0.00000     0.00000     0.00000
  Kinetic 10529.16858 10533.45004 10531.56986    -0.24537     1.02558     5.82705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.64533    -4.80973    -3.02692     1.04415    -9.08657    -4.86634
  in kB      -5.43092    -3.41663    -2.15020     0.74172    -6.45472    -3.45684
  external pressure =       -3.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     15.04 kB
  Total+kin.    15.114      11.430      18.584       0.454      -6.660      -1.230


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.52526680 eV

  energy  without entropy=    -1428.49756773  energy(sigma->0) =    -1428.51603378
 
 d Force = 0.1379184E+00[-0.140E-01, 0.290E+00]  d Energy = 0.1377361E+00 0.182E-03
 d Force = 0.1026164E+02[ 0.790E+01, 0.126E+02]  d Ewald  = 0.1026249E+02-0.847E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.525267  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.126579 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5359: real time    0.5964
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4625.02       4595.62

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4261: real time   16.8131


--------------------------------------- Iteration   3743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0727
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7415: real time    3.7418
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8689: real time    3.9042

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1268817E+00  (-0.5722626E-02)
 number of electron     896.0000088 magnetization 
 augmentation part      200.0207000 magnetization 

  free energy =  -0.142865210753E+04  energy without entropy=  -0.142862244816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6342: real time    3.6346
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.7957

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1073812E-01  (-0.1141556E-01)
 number of electron     896.0000087 magnetization 
 augmentation part      200.0145377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.1019  2.0077  1.9114  1.8035  1.8035  1.4361  1.4361  1.1795  1.0423  1.0423
  0.8675  0.8675  0.7413  0.7413  0.4947  0.4947  0.6875  0.5471  0.5471  0.5964
  0.5964  0.4502  0.4502  0.2326  0.4900  0.4900  0.3153  0.3153  0.4071  0.4071
  0.3271  0.3375  0.3375  0.4343  0.4343  0.4034  0.4034

  free energy =  -0.142866284565E+04  energy without entropy=  -0.142863316011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0631
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4181: real time    3.4184
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5485: real time    3.5759

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4521640E-03  (-0.6170728E-03)
 number of electron     896.0000088 magnetization 
 augmentation part      200.0152259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.0450  2.0450  1.9653  1.8037  1.8037  1.4370  1.4370  1.1766  1.0391  1.0391
  0.8565  0.8565  0.7868  0.7868  0.6759  0.6354  0.6354  0.4868  0.4868  0.4856
  0.4856  0.5398  0.5398  0.4256  0.4256  0.2261  0.5170  0.4379  0.4379  0.3578
  0.3578  0.3097  0.3097  0.3198  0.3934  0.3934  0.4043  0.3739

  free energy =  -0.142866329782E+04  energy without entropy=  -0.142863354927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3743(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0626
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2741: real time    2.2744
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3452: real time    2.3643

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3042835E-04  (-0.6698335E-04)
 number of electron     896.0000088 magnetization 
 augmentation part      200.0152259 magnetization 

  free energy =  -0.142866332824E+04  energy without entropy=  -0.142863363217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.50042-17196.29699-17152.73111  -190.26662  -183.84381  -164.06566
  Hartree  2621.45058  2542.07779  2595.24079  -156.22356  -187.91584  -137.01836
  E(xc)   -3999.39758 -3996.89214 -3997.67446     2.72093     1.06900     0.30121
  Local    2204.63540  2373.08589  2280.92331   344.95928   360.30191   289.99195
  n-local -2693.99038 -2693.99038 -2693.99038     0.00000     0.00000     0.00000
  augment  1409.43935  1409.43935  1409.43935     0.00000     0.00000     0.00000
  Kinetic 10528.39205 10532.95760 10530.96120    -0.32971     1.00824     5.28080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.60248    -5.25037    -3.46278     0.86032    -9.38049    -5.51007
  in kB      -5.40048    -3.72964    -2.45981     0.61113    -6.66351    -3.91412
  external pressure =       -3.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.85 kB
  Total+kin.    15.518      11.025      17.995       0.307      -6.790      -1.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.66332824 eV

  energy  without entropy=    -1428.63363217  energy(sigma->0) =    -1428.65342955
 
 d Force = 0.1384409E+00[-0.143E-01, 0.291E+00]  d Energy = 0.1380614E+00 0.380E-03
 d Force = 0.1011688E+02[ 0.776E+01, 0.125E+02]  d Ewald  = 0.1011789E+02-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.663328  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.264641 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5249: real time    0.5817
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4629.80       4594.50

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4723: real time   15.7084


--------------------------------------- Iteration   3744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7021: real time    3.7024
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8300: real time    3.8532

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1246362E+00  (-0.6285453E-02)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0079368 magnetization 

  free energy =  -0.142878793405E+04  energy without entropy=  -0.142875417284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0623
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6315: real time    3.6318
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.7888

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1155684E-01  (-0.1214577E-01)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0051769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.1772  2.1428  1.8882  1.8882  1.6517  1.3220  1.3220  0.8928  0.8928  0.9577
  0.9577  0.8390  0.6490  0.6490  0.7027  0.7027  0.4620  0.4620  0.4641  0.4641
  0.6044  0.2462  0.5041  0.5041  0.3308  0.3308  0.2987  0.2987  0.3219  0.4716
  0.4716  0.4318  0.4318  0.3615  0.3954

  free energy =  -0.142879949089E+04  energy without entropy=  -0.142876599103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0665
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2742: real time    3.2745
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4146: real time    3.4354

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4654160E-03  (-0.5973962E-03)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0055162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1762  2.1431  1.9164  1.9164  1.6319  1.3185  1.3185  0.9303  0.9303  0.9649
  0.9649  0.7788  0.7788  0.8328  0.4959  0.4959  0.5875  0.5875  0.6211  0.6211
  0.4418  0.4418  0.2485  0.4843  0.4843  0.3289  0.3289  0.2969  0.2969  0.4361
  0.4361  0.4959  0.4696  0.3270  0.3602  0.4002

  free energy =  -0.142879995631E+04  energy without entropy=  -0.142876636625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3744(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3824: real time    2.3826
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4522: real time    2.4736

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3390032E-04  (-0.7466264E-04)
 number of electron     896.0000233 magnetization 
 augmentation part      200.0055162 magnetization 

  free energy =  -0.142879999021E+04  energy without entropy=  -0.142876642061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5553: real time    0.5555
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.27019-17212.57605-17153.59465  -202.61838  -198.42477  -175.16665
  Hartree  2623.24405  2532.65456  2593.26494  -165.26407  -198.40841  -145.40481
  E(xc)   -3999.28884 -3996.72298 -3997.60949     2.79159     1.10961     0.21028
  Local    2195.59216  2398.14629  2283.15836   366.19420   385.23242   309.62502
  n-local -2693.19775 -2693.19775 -2693.19775     0.00000     0.00000     0.00000
  augment  1409.40301  1409.40301  1409.40301     0.00000     0.00000     0.00000
  Kinetic 10527.69752 10532.29494 10530.25073    -0.46353     0.98047     4.55031
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.45152    -5.62946    -3.95634     0.63981    -9.51067    -6.18586
  in kB      -5.29325    -3.99894    -2.81042     0.45449    -6.75598    -4.39418
  external pressure =       -4.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.67 kB
  Total+kin.    15.971      10.691      17.363       0.139      -6.862      -2.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.79999021 eV

  energy  without entropy=    -1428.76642061  energy(sigma->0) =    -1428.78880034
 
 d Force = 0.1370728E+00[-0.166E-01, 0.291E+00]  d Energy = 0.1366620E+00 0.411E-03
 d Force = 0.9910937E+01[ 0.756E+01, 0.123E+02]  d Ewald  = 0.9912164E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.799990  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.401303 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5158: real time    0.5703
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4632.33       4594.50

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.3836: real time   15.5936


--------------------------------------- Iteration   3745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0655
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7043: real time    3.7046
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8317: real time    3.8593

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1225455E+00  (-0.6170639E-02)
 number of electron     896.0000290 magnetization 
 augmentation part      199.9999753 magnetization 

  free energy =  -0.142892250184E+04  energy without entropy=  -0.142888410010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0766
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6443: real time    3.6447
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8170

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1109145E-01  (-0.1174383E-01)
 number of electron     896.0000290 magnetization 
 augmentation part      199.9987579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1538  2.1538  1.9402  1.9402  1.6174  1.3592  1.3592  1.0998  1.0998  0.8330
  0.8330  1.0000  0.9497  0.9497  0.5988  0.5988  0.6334  0.6334  0.4818  0.4818
  0.4379  0.4379  0.5401  0.5401  0.2564  0.2843  0.2843  0.4387  0.4387  0.3392
  0.3392  0.4119  0.4119  0.4620  0.4620  0.3453  0.3703  0.3997

  free energy =  -0.142893359328E+04  energy without entropy=  -0.142889535216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3581: real time    3.3584
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4876: real time    3.5190

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3991151E-03  (-0.6055591E-03)
 number of electron     896.0000290 magnetization 
 augmentation part      199.9969380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1832  2.1832  1.9308  1.9308  1.5762  1.4486  1.2672  1.2672  1.0545  1.0545
  0.8417  0.8417  0.9313  0.9313  0.6081  0.6081  0.6437  0.6437  0.6275  0.6275
  0.4457  0.4457  0.4631  0.4631  0.5074  0.5074  0.2603  0.3541  0.3541  0.2923
  0.3018  0.3018  0.4293  0.4293  0.4140  0.4140  0.3615  0.3693  0.4060

  free energy =  -0.142893399240E+04  energy without entropy=  -0.142889554630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3745(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3665: real time    2.3668
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4379: real time    2.4624

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4295507E-04  (-0.7127371E-04)
 number of electron     896.0000290 magnetization 
 augmentation part      199.9969380 magnetization 

  free energy =  -0.142893403535E+04  energy without entropy=  -0.142889578275E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.2062: real time    0.2062
    FORCOR:  cpu time    0.0670: real time    0.0671
    FORHAR:  cpu time    0.0420: real time    0.0422
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17089.71499-17227.96593-17153.41288  -214.02547  -215.38920  -186.61083
  Hartree  2624.38756  2523.36187  2592.50070  -173.73147  -210.50665  -154.02384
  E(xc)   -3999.12099 -3996.55138 -3997.49352     2.85837     1.13777     0.11834
  Local    2188.76248  2422.40501  2283.09840   385.94546   414.27927   329.99802
  n-local -2692.34436 -2692.34436 -2692.34436     0.00000     0.00000     0.00000
  augment  1409.39850  1409.39850  1409.39850     0.00000     0.00000     0.00000
  Kinetic 10527.08581 10531.42926 10529.44801    -0.61321     1.01526     3.65892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.17747    -5.89850    -4.43663     0.43368    -9.46354    -6.85941
  in kB      -5.09858    -4.19005    -3.15159     0.30807    -6.72250    -4.87263
  external pressure =       -4.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.56 kB
  Total+kin.    16.479      10.462      16.745      -0.014      -6.864      -3.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.93403535 eV

  energy  without entropy=    -1428.89578275  energy(sigma->0) =    -1428.92128449
 
 d Force = 0.1343504E+00[-0.196E-01, 0.288E+00]  d Energy = 0.1340451E+00 0.305E-03
 d Force = 0.9651522E+01[ 0.730E+01, 0.120E+02]  d Ewald  = 0.9652910E+01-0.139E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.934035  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.535348 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5208: real time    0.5820
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4628.25       4595.62

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4789: real time   15.7446


--------------------------------------- Iteration   3746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7463: real time    3.7467
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8746: real time    3.9017

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1186418E+00  (-0.6987752E-02)
 number of electron     896.0000308 magnetization 
 augmentation part      199.9922822 magnetization 

  free energy =  -0.142905263421E+04  energy without entropy=  -0.142900973502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0698
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6143: real time    3.6146
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7518: real time    3.7780

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1178863E-01  (-0.1250203E-01)
 number of electron     896.0000308 magnetization 
 augmentation part      199.9849530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.1861  2.1272  2.1272  1.8268  1.4885  1.4885  1.2531  1.2531  0.8209  0.8209
  0.9734  0.9734  0.8227  0.8227  0.7476  0.7476  0.4390  0.4390  0.6267  0.5194
  0.5194  0.2681  0.2681  0.4637  0.4637  0.2810  0.4949  0.4407  0.4407  0.3282
  0.3835  0.3835  0.3727  0.3727  0.4127  0.3938

  free energy =  -0.142906442284E+04  energy without entropy=  -0.142902139910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0648
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4966: real time    3.4969
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6336: real time    3.6565

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5057102E-03  (-0.6752629E-03)
 number of electron     896.0000308 magnetization 
 augmentation part      199.9868296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.1569  2.1569  2.0124  2.0124  1.6451  1.4550  1.4550  1.0185  1.0185  1.0389
  0.8185  0.8185  0.8528  0.8528  0.7638  0.7638  0.4514  0.4514  0.6366  0.2719
  0.2719  0.5216  0.5216  0.4392  0.4392  0.2805  0.5005  0.5005  0.3218  0.4111
  0.4111  0.3835  0.3835  0.3865  0.3865  0.4086  0.4086

  free energy =  -0.142906492855E+04  energy without entropy=  -0.142902192458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3746(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0687
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.4128: real time    2.4130
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4767: real time    2.5104

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3779780E-04  (-0.7634498E-04)
 number of electron     896.0000308 magnetization 
 augmentation part      199.9868296 magnetization 

  free energy =  -0.142906496635E+04  energy without entropy=  -0.142902185285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.97209-17242.26379-17152.20239  -224.42529  -234.60392  -198.22818
  Hartree  2624.24462  2514.87357  2592.55741  -181.54291  -223.64149  -162.84605
  E(xc)   -3998.90576 -3996.38949 -3997.33279     2.91663     1.16223     0.02356
  Local    2184.82542  2444.79983  2281.04508   404.01159   446.77241   350.88415
  n-local -2691.42119 -2691.42119 -2691.42119     0.00000     0.00000     0.00000
  augment  1409.38560  1409.38560  1409.38560     0.00000     0.00000     0.00000
  Kinetic 10526.50177 10530.35511 10528.52990    -0.73937     1.07556     2.63055
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.97309    -6.29184    -5.06987     0.22063    -9.23521    -7.53597
  in kB      -4.95339    -4.46946    -3.60142     0.15673    -6.56031    -5.35324
  external pressure =       -4.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.37 kB
  Total+kin.    16.898      10.171      16.029      -0.165      -6.792      -3.858


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.06496635 eV

  energy  without entropy=    -1429.02185285  energy(sigma->0) =    -1429.05059518
 
 d Force = 0.1311065E+00[-0.228E-01, 0.285E+00]  d Energy = 0.1309310E+00 0.175E-03
 d Force = 0.9343062E+01[ 0.700E+01, 0.117E+02]  d Ewald  = 0.9344589E+01-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.064966  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.666279 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5249: real time    0.5822
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4625.30       4597.31

    ORTHCH:  cpu time    0.2497: real time    0.2497
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6616: real time   15.9061


--------------------------------------- Iteration   3747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6498: real time    3.6503
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7831: real time    3.8080

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1146023E+00  (-0.7363258E-02)
 number of electron     896.0000326 magnetization 
 augmentation part      199.9774699 magnetization 

  free energy =  -0.142917953081E+04  energy without entropy=  -0.142913178290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0665
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5695: real time    3.5700
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7111: real time    3.7327

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1235123E-01  (-0.1309323E-01)
 number of electron     896.0000326 magnetization 
 augmentation part      199.9720082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.2281  2.1289  2.1289  1.7467  1.7467  1.5104  1.5104  1.1792  1.1792  0.9822
  0.7990  0.7990  0.8454  0.8454  0.7505  0.7505  0.7004  0.7004  0.4453  0.4453
  0.2686  0.2686  0.4640  0.4640  0.4924  0.4924  0.5431  0.2819  0.4508  0.4508
  0.3131  0.3862  0.3862  0.3798  0.3798  0.3771  0.3975  0.4224  0.4372

  free energy =  -0.142919188204E+04  energy without entropy=  -0.142914409620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0622
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.2954: real time    3.2957
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4281: real time    3.4537

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.5006917E-03  (-0.6829962E-03)
 number of electron     896.0000326 magnetization 
 augmentation part      199.9720290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.3047  2.1678  2.0315  1.6138  1.6138  1.6052  1.2596  0.9829  0.9829  0.9871
  0.9871  0.8718  0.8718  0.7271  0.6038  0.6038  0.5068  0.5068  0.4295  0.4295
  0.2640  0.2640  0.5713  0.5713  0.4952  0.4952  0.3838  0.3838  0.4150  0.4150
  0.4058  0.4058  0.3387  0.3387  0.3497

  free energy =  -0.142919238274E+04  energy without entropy=  -0.142914491307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3747(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0619
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3705: real time    2.3708
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4418: real time    2.4607

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5857842E-04  (-0.8144514E-04)
 number of electron     896.0000326 magnetization 
 augmentation part      199.9720290 magnetization 

  free energy =  -0.142919244131E+04  energy without entropy=  -0.142914493753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0348: real time    0.0348
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1973: real time    0.1972
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.15199-17255.27799-17150.00429  -233.78472  -255.88250  -209.84246
  Hartree  2623.29322  2506.22935  2593.18144  -188.74361  -238.11155  -171.63609
  E(xc)   -3998.65652 -3996.25170 -3997.14230     2.97265     1.17368    -0.07237
  Local    2183.35074  2466.12105  2277.23985   420.44686   482.75067   371.84627
  n-local -2690.45077 -2690.45077 -2690.45077     0.00000     0.00000     0.00000
  augment  1409.32374  1409.32374  1409.32374     0.00000     0.00000     0.00000
  Kinetic 10525.96208 10529.08256 10527.50957    -0.83724     1.23205     1.52714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.96098    -6.85523    -5.97424     0.05394    -8.83765    -8.17750
  in kB      -4.94479    -4.86967    -4.24385     0.03832    -6.27790    -5.80896
  external pressure =       -4.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.02 kB
  Total+kin.    17.138       9.785      15.139      -0.277      -6.649      -4.510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.19244131 eV

  energy  without entropy=    -1429.14493753  energy(sigma->0) =    -1429.17660672
 
 d Force = 0.1278458E+00[-0.259E-01, 0.282E+00]  d Energy = 0.1274750E+00 0.371E-03
 d Force = 0.8993640E+01[ 0.665E+01, 0.113E+02]  d Ewald  = 0.8995294E+01-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1235


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.192441  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.793754 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5255: real time    0.6575
    FEWALD:  cpu time    0.0081: real time    0.0084

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4627.69       4594.36

    ORTHCH:  cpu time    0.2504: real time    0.2504
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2963: real time   15.6330


--------------------------------------- Iteration   3748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0752
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6668: real time    3.6676
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7968: real time    3.8348

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1113171E+00  (-0.6458263E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9600365 magnetization 

  free energy =  -0.142930369985E+04  energy without entropy=  -0.142925132591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0631
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5800: real time    3.5804
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7188: real time    3.7393

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1225928E-01  (-0.1296651E-01)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9588625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.3382  2.1553  2.0288  1.6796  1.6796  1.6346  1.2483  1.2483  1.1335  1.0101
  1.0101  0.8339  0.8339  0.6245  0.6245  0.7263  0.5492  0.5492  0.4821  0.4821
  0.6022  0.6022  0.2612  0.2612  0.3835  0.3835  0.4360  0.4360  0.4878  0.4878
  0.3135  0.4063  0.4063  0.3620  0.3620  0.4185  0.4068

  free energy =  -0.142931595912E+04  energy without entropy=  -0.142926339110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0628
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.3745: real time    3.3749
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5109: real time    3.5352

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4667185E-03  (-0.6863688E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9593516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.3612  2.1556  2.0292  1.6855  1.6855  1.6477  1.3049  1.3049  1.1122  0.9275
  0.9275  0.8478  0.8478  0.7510  0.7510  0.7280  0.4349  0.4349  0.5616  0.5616
  0.5278  0.5278  0.5972  0.5972  0.2621  0.2621  0.4821  0.4821  0.3577  0.3577
  0.3044  0.3934  0.3934  0.3636  0.3636  0.4055  0.4055  0.4165

  free energy =  -0.142931642584E+04  energy without entropy=  -0.142926410038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3748(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0599
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3515: real time    2.3517
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4218: real time    2.4385

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3890868E-04  (-0.7537809E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9593516 magnetization 

  free energy =  -0.142931646475E+04  energy without entropy=  -0.142926418622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5580: real time    0.5581
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0635: real time    0.0635
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.33263-17266.83282-17146.88440  -242.10175  -278.98854  -221.27495
  Hartree  2621.37705  2498.32518  2595.26190  -195.16063  -253.70501  -180.42852
  E(xc)   -3998.34933 -3996.10958 -3996.90150     3.02196     1.17715    -0.17237
  Local    2184.74386  2485.38538  2270.99867   435.06792   521.77809   392.76314
  n-local -2689.44942 -2689.44942 -2689.44942     0.00000     0.00000     0.00000
  augment  1409.26975  1409.26975  1409.26975     0.00000     0.00000     0.00000
  Kinetic 10525.46895 10527.66346 10526.42028    -0.89103     1.44225     0.38124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.90325    -7.37953    -6.91619    -0.06354    -8.29606    -8.73147
  in kB      -4.90378    -5.24211    -4.91297    -0.04513    -5.89318    -6.20247
  external pressure =       -5.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     13.69 kB
  Total+kin.    17.362       9.453      14.245      -0.347      -6.449      -5.098


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.31646475 eV

  energy  without entropy=    -1429.26418622  energy(sigma->0) =    -1429.29903857
 
 d Force = 0.1245292E+00[-0.292E-01, 0.278E+00]  d Energy = 0.1240234E+00 0.506E-03
 d Force = 0.8613837E+01[ 0.628E+01, 0.109E+02]  d Ewald  = 0.8615537E+01-0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0968


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.316465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.917777 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5200: real time    0.5724
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36836.58 KBytes
  max/ min on nodes  :       4628.95       4590.70

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.3715: real time   15.5903


--------------------------------------- Iteration   3749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0623
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7645: real time    3.7649
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8902: real time    3.9165

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1093717E+00  (-0.5861952E-02)
 number of electron     896.0000089 magnetization 
 augmentation part      199.9498773 magnetization 

  free energy =  -0.142942579750E+04  energy without entropy=  -0.142936748808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0663
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6483: real time    3.6487
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8098

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1144308E-01  (-0.1213445E-01)
 number of electron     896.0000089 magnetization 
 augmentation part      199.9434362 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.2637  2.0164  1.8609  1.8609  1.7583  1.4039  1.1897  1.1897  1.0120  1.0120
  1.0992  0.8006  0.7634  0.7634  0.6446  0.6446  0.2099  0.4823  0.4823  0.5591
  0.5591  0.4464  0.4464  0.4892  0.4892  0.3407  0.3407  0.3865  0.3865  0.4219
  0.4219  0.3162  0.3468  0.3468  0.3764

  free energy =  -0.142943724058E+04  energy without entropy=  -0.142937900690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0685
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    3.3904: real time    3.3907
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5297: real time    3.5542

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4895452E-03  (-0.6456554E-03)
 number of electron     896.0000089 magnetization 
 augmentation part      199.9455012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2681  2.0167  1.8611  1.8611  1.7589  1.4035  1.1993  1.1993  0.9890  0.9890
  1.0922  0.8495  0.8495  0.8155  0.6566  0.6566  0.2089  0.5921  0.5921  0.4778
  0.4778  0.4289  0.4289  0.4575  0.4575  0.3436  0.3436  0.3191  0.3191  0.4200
  0.4200  0.4467  0.4467  0.3624  0.3724  0.4191

  free energy =  -0.142943773012E+04  energy without entropy=  -0.142937943547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3749(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0938
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4122: real time    2.4125
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4755: real time    2.5330

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4063566E-04  (-0.7450846E-04)
 number of electron     896.0000089 magnetization 
 augmentation part      199.9455012 magnetization 

  free energy =  -0.142943777076E+04  energy without entropy=  -0.142937949378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5674: real time    0.5676
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.55459-17276.77443-17142.93263  -249.40418  -303.64453  -232.34891
  Hartree  2618.55710  2490.95287  2598.00819  -200.98929  -270.03398  -188.93401
  E(xc)   -3997.99349 -3995.96572 -3996.61693     3.06712     1.17114    -0.28031
  Local    2189.02502  2502.64067  2263.26019   448.10732   563.12367   413.09795
  n-local -2688.43544 -2688.43544 -2688.43544     0.00000     0.00000     0.00000
  augment  1409.24695  1409.24695  1409.24695     0.00000     0.00000     0.00000
  Kinetic 10525.00352 10526.06905 10525.26134    -0.91855     1.72140    -0.72656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.78242    -7.89754    -7.83981    -0.13758    -7.66231    -9.19184
  in kB      -4.81794    -5.61008    -5.56908    -0.09773    -5.44299    -6.52950
  external pressure =       -5.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     13.37 kB
  Total+kin.    17.578       9.149      13.391      -0.381      -6.219      -5.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.43777076 eV

  energy  without entropy=    -1429.37949378  energy(sigma->0) =    -1429.41834510
 
 d Force = 0.1218565E+00[-0.313E-01, 0.275E+00]  d Energy = 0.1213060E+00 0.550E-03
 d Force = 0.8209634E+01[ 0.589E+01, 0.105E+02]  d Ewald  = 0.8211367E+01-0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.437771  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.039083 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5312: real time    0.5868
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4631.34       4586.48

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6406: real time   15.9019


--------------------------------------- Iteration   3750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0641
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7668: real time    3.7671
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8949: real time    3.9217

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1078538E+00  (-0.6513897E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.9350622 magnetization 

  free energy =  -0.142954558388E+04  energy without entropy=  -0.142947901494E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0677
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6526: real time    3.6529
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1205907E-01  (-0.1272999E-01)
 number of electron     895.9999962 magnetization 
 augmentation part      199.9314555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.3008  2.0087  1.8975  1.8975  1.7669  1.4100  1.3239  1.3239  1.0201  1.0201
  1.0892  0.9493  0.9493  0.8585  0.6753  0.6753  0.6315  0.6315  0.1949  0.5069
  0.5069  0.4204  0.4204  0.5646  0.5193  0.5193  0.3507  0.3507  0.2845  0.4142
  0.4142  0.3095  0.4193  0.4193  0.3578  0.3760  0.3948  0.4073

  free energy =  -0.142955764294E+04  energy without entropy=  -0.142949114282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0632
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.4132: real time    3.4135
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0597: real time    0.0602
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5467: real time    3.5747

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5267546E-03  (-0.6899485E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.9321202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2852  2.0145  1.9023  1.9023  1.7898  1.4016  1.3475  1.3475  1.1442  1.1442
  1.0937  0.9036  0.9036  0.8580  0.6491  0.6491  0.6966  0.6966  0.1901  0.4667
  0.4667  0.5414  0.5414  0.3896  0.3896  0.5020  0.5020  0.3572  0.3572  0.2848
  0.4274  0.4274  0.4341  0.4341  0.3179  0.4237  0.3558  0.3805  0.3706

  free energy =  -0.142955816970E+04  energy without entropy=  -0.142949179697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3750(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0885
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3432: real time    2.3435
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4195: real time    2.4597

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5242359E-04  (-0.8045051E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.9321202 magnetization 

  free energy =  -0.142955822212E+04  energy without entropy=  -0.142949181703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.81576-17284.97474-17138.26341  -255.74788  -329.53813  -242.89689
  Hartree  2614.66351  2484.62884  2601.45688  -206.03648  -287.28698  -197.30142
  E(xc)   -3997.59403 -3995.82243 -3996.29840     3.10824     1.15441    -0.40205
  Local    2196.36575  2517.18995  2254.06576   459.43485   606.67439   432.81109
  n-local -2687.37658 -2687.37658 -2687.37658     0.00000     0.00000     0.00000
  augment  1409.23823  1409.23823  1409.23823     0.00000     0.00000     0.00000
  Kinetic 10524.50930 10524.29762 10523.99938    -0.94298     2.04176    -1.70951
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.64107    -8.45059    -8.80963    -0.18426    -6.95454    -9.49877
  in kB      -4.71754    -6.00295    -6.25799    -0.13089    -4.94022    -6.74753
  external pressure =       -5.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     13.05 kB
  Total+kin.    17.756       8.847      12.533      -0.391      -5.964      -6.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.55822212 eV

  energy  without entropy=    -1429.49181703  energy(sigma->0) =    -1429.53608709
 
 d Force = 0.1208480E+00[-0.315E-01, 0.273E+00]  d Energy = 0.1204514E+00 0.397E-03
 d Force = 0.7790386E+01[ 0.548E+01, 0.101E+02]  d Ewald  = 0.7792103E+01-0.172E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.558222  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.159535 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.5806
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4633.59       4585.64

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6022: real time   15.8422


--------------------------------------- Iteration   3751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7083: real time    3.7087
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0603
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8377: real time    3.8601

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1108363E+00  (-0.5449838E-02)
 number of electron     895.9999889 magnetization 
 augmentation part      199.9202720 magnetization 

  free energy =  -0.142966900603E+04  energy without entropy=  -0.142959217965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6014: real time    3.6018
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7403: real time    3.7626

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1091533E-01  (-0.1163472E-01)
 number of electron     895.9999889 magnetization 
 augmentation part      199.9162699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1037  2.1037  1.8977  1.8977  1.3316  1.3316  1.3575  1.1137  1.0291  1.0291
  0.8801  0.8801  0.7592  0.7592  0.7076  0.1808  0.6410  0.6410  0.4228  0.4228
  0.4855  0.4855  0.2804  0.3314  0.3314  0.4160  0.4160  0.4922  0.4922  0.4796
  0.4796  0.4277  0.3639  0.3639  0.3590  0.3590

  free energy =  -0.142967992135E+04  energy without entropy=  -0.142960273973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4197: real time    3.4200
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5507: real time    3.5764

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5036707E-03  (-0.6356405E-03)
 number of electron     895.9999889 magnetization 
 augmentation part      199.9165077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1101  2.1101  1.9267  1.9267  1.3291  1.3291  1.3950  1.1449  1.0828  1.0828
  0.8682  0.8682  0.7555  0.7555  0.7383  0.7136  0.7136  0.1826  0.4252  0.4252
  0.4799  0.4799  0.5297  0.5297  0.4091  0.4091  0.2879  0.3319  0.3319  0.3212
  0.3466  0.3771  0.3771  0.4618  0.4618  0.4522  0.4448

  free energy =  -0.142968042502E+04  energy without entropy=  -0.142960357374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3751(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0689
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3300: real time    2.3302
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4028: real time    2.4274

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4784452E-04  (-0.7573327E-04)
 number of electron     895.9999889 magnetization 
 augmentation part      199.9165077 magnetization 

  free energy =  -0.142968047287E+04  energy without entropy=  -0.142960341335E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.06943-17291.33464-17133.01306  -261.21333  -356.33150  -252.76672
  Hartree  2609.82428  2478.98093  2605.52030  -210.65412  -304.87250  -205.25607
  E(xc)   -3997.16377 -3995.69011 -3995.95552     3.14445     1.12930    -0.53700
  Local    2206.47562  2529.16009  2243.58369   469.48002   651.43494   451.48559
  n-local -2686.29107 -2686.29107 -2686.29107     0.00000     0.00000     0.00000
  augment  1409.20065  1409.20065  1409.20065     0.00000     0.00000     0.00000
  Kinetic 10523.99181 10522.41406 10522.66572    -0.98962     2.39264    -2.52791
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.66338    -9.19157    -9.92078    -0.23261    -6.24713    -9.60211
  in kB      -4.73339    -6.52930    -7.04731    -0.16524    -4.43770    -6.82093
  external pressure =       -6.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     12.60 kB
  Total+kin.    17.763       8.435      11.606      -0.400      -5.727      -6.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.68047287 eV

  energy  without entropy=    -1429.60341335  energy(sigma->0) =    -1429.65478636
 
 d Force = 0.1225943E+00[-0.282E-01, 0.273E+00]  d Energy = 0.1222507E+00 0.344E-03
 d Force = 0.7361646E+01[ 0.506E+01, 0.967E+01]  d Ewald  = 0.7363321E+01-0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.680473  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.281785 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.5833
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4637.11       4586.48

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.4690: real time   15.6866


--------------------------------------- Iteration   3752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0603
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7312: real time    3.7316
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8590: real time    3.8824

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1156293E+00  (-0.6118417E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.9004143 magnetization 

  free energy =  -0.142979605431E+04  energy without entropy=  -0.142970637763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6471: real time    3.6474
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7783: real time    3.8062

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1148115E-01  (-0.1218280E-01)
 number of electron     895.9999874 magnetization 
 augmentation part      199.8991849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1051  2.1051  1.9700  1.9700  1.4676  1.3378  1.3378  1.2190  1.2190  1.0123
  1.0123  0.8522  0.8522  0.8318  0.8318  0.8501  0.1832  0.6153  0.6153  0.4303
  0.4303  0.5464  0.5464  0.4919  0.4919  0.4098  0.4098  0.3391  0.3391  0.2769
  0.3050  0.3050  0.4439  0.4439  0.3882  0.3882  0.4284  0.3881  0.3881

  free energy =  -0.142980753546E+04  energy without entropy=  -0.142971837912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4445: real time    3.4448
       DOS:  cpu time    0.0022: real time    1.1534
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5751: real time    4.7563

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5239653E-03  (-0.6571495E-03)
 number of electron     895.9999874 magnetization 
 augmentation part      199.8991165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.0936  2.0089  2.0089  1.6140  1.3858  1.3858  1.2312  1.2312  1.2780  0.9399
  0.9399  0.9531  0.7018  0.7018  0.1450  0.5809  0.5809  0.5906  0.5906  0.4452
  0.4452  0.4912  0.4912  0.3970  0.3970  0.2938  0.2938  0.3073  0.3449  0.3449
  0.4534  0.4534  0.3963  0.3963  0.3921

  free energy =  -0.142980805942E+04  energy without entropy=  -0.142971871993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3752(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0803
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3134: real time    2.3137
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3871: real time    2.4216

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5923801E-04  (-0.7380095E-04)
 number of electron     895.9999874 magnetization 
 augmentation part      199.8991165 magnetization 

  free energy =  -0.142980811866E+04  energy without entropy=  -0.142971900233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.22091-17295.78829-17127.33811  -265.90123  -383.66884  -261.82524
  Hartree  2604.22814  2473.88372  2609.57715  -214.53398  -322.66233  -212.71224
  E(xc)   -3996.70597 -3995.57003 -3995.58785     3.17494     1.09788    -0.68628
  Local    2219.07564  2538.53920  2232.59726   478.00567   696.91403   468.89222
  n-local -2685.23488 -2685.23488 -2685.23488     0.00000     0.00000     0.00000
  augment  1409.13864  1409.13864  1409.13864     0.00000     0.00000     0.00000
  Kinetic 10523.48017 10520.46627 10521.24731    -1.08041     2.75943    -3.15737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.87065   -10.19684   -11.23196    -0.33501    -5.55983    -9.48890
  in kB      -4.88062    -7.24341    -7.97872    -0.23798    -3.94947    -6.74052
  external pressure =       -6.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     12.00 kB
  Total+kin.    17.586       7.862      10.567      -0.448      -5.514      -6.394


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.80811866 eV

  energy  without entropy=    -1429.71900233  energy(sigma->0) =    -1429.77841322
 
 d Force = 0.1283084E+00[-0.207E-01, 0.277E+00]  d Energy = 0.1276458E+00 0.663E-03
 d Force = 0.6928242E+01[ 0.463E+01, 0.922E+01]  d Ewald  = 0.6929871E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.808119  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.409431 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5314: real time    0.5898
    FEWALD:  cpu time    0.0080: real time    0.0085

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4642.03       4587.05

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.5482: real time   16.9482


--------------------------------------- Iteration   3753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0727
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7777: real time    3.7781
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9056: real time    3.9396

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1234810E+00  (-0.7939198E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8841132 magnetization 

  free energy =  -0.142993154043E+04  energy without entropy=  -0.142983044074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0686
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6305: real time    3.6308
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7608: real time    3.7930

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1313924E-01  (-0.1378148E-01)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8835261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1203  1.9918  1.9918  1.6504  1.4853  1.4853  1.0801  1.0801  1.2575  1.2263
  1.2263  1.0228  0.6902  0.6902  0.7096  0.7096  0.5968  0.5968  0.1496  0.4647
  0.4647  0.5540  0.4879  0.4733  0.4733  0.2871  0.3331  0.3331  0.4027  0.4027
  0.3999  0.3999  0.3287  0.3287  0.3830  0.3830  0.3958

  free energy =  -0.142994467967E+04  energy without entropy=  -0.142984377512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0682
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4232: real time    3.4235
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5610: real time    3.5857

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5793511E-03  (-0.7707410E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8826417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.1234  2.0017  2.0017  1.6316  1.6316  1.3847  1.1164  1.1164  1.2507  1.2507
  1.2100  1.0640  0.7033  0.7033  0.7023  0.7023  0.1314  0.5891  0.5891  0.4725
  0.4725  0.5243  0.5243  0.5486  0.4038  0.4038  0.4373  0.4373  0.4585  0.4585
  0.3296  0.3296  0.3080  0.3080  0.3246  0.3593  0.3593  0.3950

  free energy =  -0.142994525902E+04  energy without entropy=  -0.142984404401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3753(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0724
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4056: real time    2.4059
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4788: real time    2.5061

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4923460E-04  (-0.9027459E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8826417 magnetization 

  free energy =  -0.142994530826E+04  energy without entropy=  -0.142984406480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17115.12767-17298.30406-17121.40798  -269.92517  -411.18520  -269.96396
  Hartree  2597.74815  2469.84798  2614.22127  -217.96730  -340.39493  -219.74335
  E(xc)   -3996.21778 -3995.44768 -3995.19330     3.20196     1.05904    -0.84757
  Local    2234.24902  2544.91341  2220.78550   485.46196   742.43110   485.02518
  n-local -2684.12135 -2684.12135 -2684.12135     0.00000     0.00000     0.00000
  augment  1409.09275  1409.09275  1409.09275     0.00000     0.00000     0.00000
  Kinetic 10522.93045 10518.44021 10519.71723    -1.26338     3.12999    -3.62385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.07792   -11.21021   -12.53736    -0.49194    -4.96000    -9.15355
  in kB      -5.02786    -7.96327    -8.90602    -0.34945    -3.52338    -6.50230
  external pressure =       -7.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     11.41 kB
  Total+kin.    17.357       7.307       9.562      -0.539      -5.362      -6.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.94530826 eV

  energy  without entropy=    -1429.84406480  energy(sigma->0) =    -1429.91156044
 
 d Force = 0.1379989E+00[-0.943E-02, 0.285E+00]  d Energy = 0.1371896E+00 0.809E-03
 d Force = 0.6491109E+01[ 0.420E+01, 0.878E+01]  d Ewald  = 0.6492649E+01-0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.945308  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.546621 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5365: real time    0.6169
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4645.12       4584.66

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6596: real time   15.9362


--------------------------------------- Iteration   3754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0658
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7682: real time    3.7684
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8997: real time    3.9257

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1383685E+00  (-0.7027162E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8661266 magnetization 

  free energy =  -0.143008362756E+04  energy without entropy=  -0.142997244852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6209: real time    3.6212
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7525: real time    3.7845

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1207483E-01  (-0.1274429E-01)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8665337 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.0613  1.9906  1.9906  1.7367  1.7367  1.2036  1.2036  1.0620  1.0620  1.0621
  1.0009  0.7811  0.7811  0.6250  0.6250  0.6658  0.6658  0.2098  0.2098  0.4702
  0.4702  0.5209  0.4095  0.4095  0.3692  0.3692  0.3397  0.3397  0.3110  0.4339
  0.4339  0.4581  0.4581  0.3812  0.3812

  free energy =  -0.143009570240E+04  energy without entropy=  -0.142998452190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0689
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.3976: real time    3.3980
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5292: real time    3.5627

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5703094E-03  (-0.6950488E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8662174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.0262  2.0262  2.0599  1.7266  1.7266  1.1876  1.1876  1.1726  1.1726  1.0539
  0.9238  0.8291  0.8291  0.6115  0.6115  0.6838  0.6838  0.1998  0.1998  0.4236
  0.4236  0.4679  0.4679  0.5148  0.5148  0.3055  0.3471  0.3471  0.3793  0.3793
  0.4230  0.4230  0.3809  0.3809  0.4385  0.4385

  free energy =  -0.143009627271E+04  energy without entropy=  -0.142998529692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3754(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0698
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3889: real time    2.3892
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4532: real time    2.4867

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.6602542E-04  (-0.8733102E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.8662174 magnetization 

  free energy =  -0.143009633873E+04  energy without entropy=  -0.142998527088E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0589
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.60122-17298.88626-17115.40143  -273.40634  -438.51396  -277.10537
  Hartree  2590.71995  2466.91795  2619.15325  -221.05126  -357.99736  -226.15592
  E(xc)   -3995.70068 -3995.31454 -3994.76754     3.22386     1.01276    -1.02256
  Local    2251.53288  2548.30161  2208.72441   492.07088   787.54009   499.56757
  n-local -2683.04461 -2683.04461 -2683.04461     0.00000     0.00000     0.00000
  augment  1409.07658  1409.07658  1409.07658     0.00000     0.00000     0.00000
  Kinetic 10522.38915 10516.39704 10518.07983    -1.52376     3.50277    -3.93822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.25943   -12.18370   -13.81098    -0.68662    -4.45569    -8.65449
  in kB      -5.15679    -8.65479    -9.81075    -0.48774    -3.16513    -6.14779
  external pressure =       -7.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.84 kB
  Total+kin.    17.099       6.804       8.606      -0.662      -5.270      -6.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.09633873 eV

  energy  without entropy=    -1429.98527088  energy(sigma->0) =    -1430.05931612
 
 d Force = 0.1516262E+00[ 0.610E-02, 0.297E+00]  d Energy = 0.1510305E+00 0.596E-03
 d Force = 0.6047820E+01[ 0.377E+01, 0.833E+01]  d Ewald  = 0.6049274E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.096339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.697651 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5268: real time    0.5783
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4645.27       4583.11

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5826: real time   15.8279


--------------------------------------- Iteration   3755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7871: real time    3.7874
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9154: real time    3.9445

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1574688E+00  (-0.6107849E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.8523871 magnetization 

  free energy =  -0.143025374151E+04  energy without entropy=  -0.143013644228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6493: real time    3.6497
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7794: real time    3.8172

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1049654E-01  (-0.1112834E-01)
 number of electron     896.0000010 magnetization 
 augmentation part      199.8467380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.0246  2.0246  2.0635  1.7305  1.7305  1.2928  1.2928  1.1870  1.1870  1.1298
  0.8959  0.8959  0.8415  0.5601  0.5601  0.7109  0.7109  0.6265  0.6265  0.2167
  0.2167  0.4697  0.4697  0.2581  0.2909  0.3732  0.3732  0.3623  0.3623  0.4182
  0.4182  0.4745  0.4745  0.4698  0.4165  0.3922  0.3922  0.3787

  free energy =  -0.143026423806E+04  energy without entropy=  -0.143014696983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0678
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4114: real time    3.4118
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5490: real time    3.5737

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4937149E-03  (-0.6151943E-03)
 number of electron     896.0000010 magnetization 
 augmentation part      199.8474762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.0362  2.0362  2.0703  1.7569  1.7569  1.3016  1.3016  1.1766  1.1766  1.1788
  0.9479  0.9479  0.8593  0.7384  0.7384  0.5582  0.5582  0.7160  0.7160  0.4745
  0.4745  0.1952  0.2302  0.2302  0.4095  0.4095  0.2980  0.4791  0.4791  0.3710
  0.3710  0.3667  0.3667  0.4713  0.4487  0.4147  0.4147  0.3885  0.3885

  free energy =  -0.143026473177E+04  energy without entropy=  -0.143014743065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3755(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3255: real time    2.3257
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3966: real time    2.4210

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6085209E-04  (-0.7492296E-04)
 number of electron     896.0000010 magnetization 
 augmentation part      199.8474762 magnetization 

  free energy =  -0.143026479262E+04  energy without entropy=  -0.143014755375E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5634: real time    0.5638
    STRESS:  cpu time    0.1947: real time    0.1947
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.40818-17297.57506-17109.49871  -276.46821  -465.29552  -283.20423
  Hartree  2583.18492  2465.03091  2623.90836  -223.80233  -375.06285  -232.07899
  E(xc)   -3995.17421 -3995.19026 -3994.32922     3.23961     0.96074    -1.20242
  Local    2270.54220  2548.66789  2196.95304   497.94382   831.44268   512.69032
  n-local -2681.94542 -2681.94542 -2681.94542     0.00000     0.00000     0.00000
  augment  1409.04776  1409.04776  1409.04776     0.00000     0.00000     0.00000
  Kinetic 10521.77658 10514.33562 10516.31573    -1.85705     3.88730    -4.17915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.60782   -13.26003   -15.17993    -0.94415    -4.06765    -7.97447
  in kB      -5.40428    -9.41937   -10.78318    -0.67069    -2.88949    -5.66473
  external pressure =       -8.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.18 kB
  Total+kin.    16.679       6.250       7.607      -0.837      -5.244      -5.860


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.26479262 eV

  energy  without entropy=    -1430.14755375  energy(sigma->0) =    -1430.22571300
 
 d Force = 0.1689077E+00[ 0.250E-01, 0.313E+00]  d Energy = 0.1684539E+00 0.454E-03
 d Force = 0.5592026E+01[ 0.332E+01, 0.787E+01]  d Ewald  = 0.5593346E+01-0.132E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1390


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.264793  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.866105 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5337: real time    0.7013
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4648.50       4580.16

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5877: real time   16.0160


--------------------------------------- Iteration   3756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0894
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7557: real time    3.7561
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8834: real time    3.9345

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1773447E+00  (-0.5939376E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8296191 magnetization 

  free energy =  -0.143044207646E+04  energy without entropy=  -0.143032305519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0681
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6383: real time    3.6387
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.8008

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1034483E-01  (-0.1098136E-01)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8287949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7558
  2.0107  1.8101  1.6802  1.6802  1.4223  1.4223  1.3247  1.1460  1.1460  1.0075
  1.0075  0.8417  0.8417  0.7306  0.5106  0.5106  0.5866  0.5866  0.1664  0.5087
  0.5087  0.4803  0.4803  0.4781  0.4781  0.2795  0.2795  0.4218  0.3459  0.3459
  0.3771  0.3771  0.3436  0.3436  0.3649  0.3649

  free energy =  -0.143045242129E+04  energy without entropy=  -0.143033353066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0679
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.2634: real time    3.2636
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4022: real time    3.4262

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.4534423E-03  (-0.5854422E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8289014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7503
  2.0130  1.7677  1.7677  1.5498  1.4475  1.4475  1.3280  1.1525  1.1525  1.0080
  1.0080  0.8430  0.8430  0.6892  0.6892  0.6972  0.5182  0.5182  0.5496  0.5496
  0.4778  0.4778  0.1694  0.4500  0.4500  0.2746  0.2746  0.3313  0.3313  0.4031
  0.4031  0.3298  0.3298  0.4211  0.3810  0.3585  0.3585

  free energy =  -0.143045287473E+04  energy without entropy=  -0.143033382367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3756(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0662
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2965: real time    2.2967
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3688: real time    2.3911

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5330958E-04  (-0.7073614E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8289014 magnetization 

  free energy =  -0.143045292804E+04  energy without entropy=  -0.143033388824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.27783-17294.44647-17103.87556  -279.22957  -491.18633  -288.24902
  Hartree  2575.09416  2464.28410  2628.60866  -226.10883  -391.54937  -237.24032
  E(xc)   -3994.63650 -3995.06819 -3993.87391     3.25156     0.90449    -1.38144
  Local    2291.08785  2545.99704  2185.57529   503.08298   873.76506   524.06581
  n-local -2680.85748 -2680.85748 -2680.85748     0.00000     0.00000     0.00000
  augment  1409.02136  1409.02136  1409.02136     0.00000     0.00000     0.00000
  Kinetic 10521.10065 10512.34700 10514.45222    -2.24551     4.26803    -4.37334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.09926   -14.35412   -16.58091    -1.24936    -3.79811    -7.17831
  in kB      -5.75338   -10.19657   -11.77838    -0.88750    -2.69802    -5.09917
  external pressure =       -9.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      9.48 kB
  Total+kin.    16.119       5.702       6.606      -1.054      -5.283      -5.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.45292804 eV

  energy  without entropy=    -1430.33388824  energy(sigma->0) =    -1430.41324810
 
 d Force = 0.1885820E+00[ 0.459E-01, 0.331E+00]  d Energy = 0.1881354E+00 0.447E-03
 d Force = 0.5116837E+01[ 0.284E+01, 0.739E+01]  d Ewald  = 0.5117997E+01-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.452928  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.054241 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5318: real time    0.5866
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4652.16       4577.91

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3797: real time   15.6718


--------------------------------------- Iteration   3757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0672
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7617: real time    3.7621
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8911: real time    3.9197

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1990088E+00  (-0.5843341E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8118847 magnetization 

  free energy =  -0.143065188351E+04  energy without entropy=  -0.143053526858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0724
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6053: real time    3.6056
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7379: real time    3.7736

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9663344E-02  (-0.1030315E-01)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8106382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7527
  2.0374  1.7728  1.7728  1.5556  1.3795  1.3795  1.3229  1.2932  1.2932  1.0577
  1.0577  0.8676  0.8676  0.8386  0.8386  0.6977  0.4665  0.4665  0.5958  0.5958
  0.5028  0.5028  0.1728  0.4507  0.4507  0.2779  0.2779  0.3667  0.3667  0.2836
  0.4907  0.3510  0.3510  0.4410  0.4199  0.4097  0.3750  0.3478  0.3613

  free energy =  -0.143066154685E+04  energy without entropy=  -0.143054498661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4669: real time    3.4672
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6069: real time    3.6311

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4560926E-03  (-0.5427392E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8104417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  2.1136  1.8004  1.8004  1.4510  1.4510  1.2987  1.1815  1.1815  1.0606  1.0606
  0.8019  0.8019  0.8068  0.6679  0.6679  0.6959  0.4431  0.4431  0.4794  0.4794
  0.5497  0.2430  0.4371  0.4371  0.3476  0.3476  0.3113  0.3113  0.3345  0.3345
  0.3838  0.3838  0.4276  0.4105  0.3361

  free energy =  -0.143066200295E+04  energy without entropy=  -0.143054552721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3757(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0744
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3322: real time    2.3324
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3964: real time    2.4342

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5045044E-04  (-0.6643445E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8104417 magnetization 

  free energy =  -0.143066205340E+04  energy without entropy=  -0.143054563617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17167.90924-17289.60936-17098.69575  -281.79971  -515.86768  -292.25918
  Hartree  2566.62098  2464.54548  2633.03744  -228.18738  -407.26912  -241.92930
  E(xc)   -3994.09175 -3994.94069 -3993.40548     3.25446     0.84065    -1.55184
  Local    2312.72501  2540.59265  2174.98404   507.80930   913.98725   534.04102
  n-local -2679.79539 -2679.79539 -2679.79539     0.00000     0.00000     0.00000
  augment  1409.01404  1409.01404  1409.01404     0.00000     0.00000     0.00000
  Kinetic 10520.34162 10510.46046 10512.54865    -2.66077     4.66440    -4.57364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.72621   -15.36430   -17.94394    -1.58409    -3.64450    -6.27294
  in kB      -6.19873   -10.91415   -12.74663    -1.12527    -2.58890    -4.45603
  external pressure =       -9.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      8.77 kB
  Total+kin.    15.430       5.230       5.651      -1.302      -5.377      -4.979


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.66205340 eV

  energy  without entropy=    -1430.54563617  energy(sigma->0) =    -1430.62324766
 
 d Force = 0.2094168E+00[ 0.676E-01, 0.351E+00]  d Energy = 0.2091254E+00 0.291E-03
 d Force = 0.4613678E+01[ 0.234E+01, 0.689E+01]  d Ewald  = 0.4614613E+01-0.935E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.662053  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.263366 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5378: real time    0.5997
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4653.00       4578.47

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6032: real time   15.8610


--------------------------------------- Iteration   3758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0655
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7416: real time    3.7419
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8723: real time    3.8983

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2200488E+00  (-0.6183605E-02)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7948956 magnetization 

  free energy =  -0.143088205172E+04  energy without entropy=  -0.143077155257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0693
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6152: real time    3.6155
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7467: real time    3.7802

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9779769E-02  (-0.1044863E-01)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7930264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.0451  1.7126  1.7126  1.6135  1.6135  1.4306  1.3439  1.3439  1.0444  1.0444
  0.8022  0.8022  0.7943  0.7943  0.6680  0.6680  0.4809  0.4809  0.6251  0.5129
  0.5129  0.4654  0.4654  0.2750  0.2750  0.2570  0.4358  0.4358  0.3599  0.3599
  0.4793  0.3621  0.3621  0.3515  0.3515  0.3838  0.3667

  free energy =  -0.143089183149E+04  energy without entropy=  -0.143078126257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0659
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4140: real time    3.4143
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5456: real time    3.5758

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4700641E-03  (-0.5918503E-03)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7931534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.0401  1.6738  1.6738  1.7225  1.7225  1.5038  1.3158  1.3158  1.0441  1.0441
  0.8153  0.8153  0.7182  0.7182  0.8104  0.8104  0.4925  0.4925  0.5787  0.5787
  0.5693  0.2728  0.2728  0.2435  0.4748  0.4748  0.3929  0.3929  0.4843  0.3689
  0.3689  0.4081  0.4081  0.3668  0.3668  0.3427  0.3427  0.3648

  free energy =  -0.143089230156E+04  energy without entropy=  -0.143078190689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3758(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2876: real time    2.2878
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3605: real time    2.3824

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4860255E-04  (-0.7010942E-04)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7931534 magnetization 

  free energy =  -0.143089235016E+04  energy without entropy=  -0.143078190876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5716: real time    0.5718
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.98373-17283.20285-17094.10493  -284.27357  -539.05436  -295.28003
  Hartree  2558.52808  2465.26656  2637.15621  -230.04670  -422.02388  -245.83286
  E(xc)   -3993.54434 -3994.81151 -3992.92891     3.24245     0.77260    -1.71124
  Local    2334.37937  2533.12377  2165.35112   512.15722   951.66202   542.29170
  n-local -2678.83607 -2678.83607 -2678.83607     0.00000     0.00000     0.00000
  augment  1409.01853  1409.01853  1409.01853     0.00000     0.00000     0.00000
  Kinetic 10519.50280 10508.75440 10510.65474    -3.04094     5.07462    -4.79217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.56682   -16.31864   -19.32079    -1.96153    -3.56901    -5.32460
  in kB      -6.79587   -11.59208   -13.72468    -1.39339    -2.53528    -3.78237
  external pressure =      -10.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      8.02 kB
  Total+kin.    14.565       4.809       4.699      -1.590      -5.499      -4.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.89235016 eV

  energy  without entropy=    -1430.78190876  energy(sigma->0) =    -1430.85553636
 
 d Force = 0.2305122E+00[ 0.895E-01, 0.372E+00]  d Energy = 0.2302968E+00 0.215E-03
 d Force = 0.4076966E+01[ 0.180E+01, 0.635E+01]  d Ewald  = 0.4077606E+01-0.640E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.892350  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.493663 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5274: real time    0.5785
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4660.59       4576.22

    ORTHCH:  cpu time    0.2581: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4889: real time   15.7195


--------------------------------------- Iteration   3759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0653
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7551: real time    3.7554
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8858: real time    3.9114

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2396178E+00  (-0.6890201E-02)
 number of electron     896.0000297 magnetization 
 augmentation part      199.7780737 magnetization 

  free energy =  -0.143113191932E+04  energy without entropy=  -0.143102976512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0692
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6197: real time    3.6200
       DOS:  cpu time    0.0019: real time    1.2192
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7585: real time    5.0019

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1063761E-01  (-0.1131545E-01)
 number of electron     896.0000297 magnetization 
 augmentation part      199.7734286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.2531  1.8595  1.6096  1.6096  1.4399  1.4399  1.2372  1.0281  1.0281  0.9533
  0.9533  0.8237  0.7047  0.7047  0.5836  0.5836  0.6017  0.5462  0.5462  0.2797
  0.2797  0.2408  0.4390  0.4390  0.4347  0.4347  0.4936  0.4618  0.2998  0.3788
  0.3788  0.3491  0.3491  0.3451  0.3899

  free energy =  -0.143114255693E+04  energy without entropy=  -0.143104045008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0752: real time    0.1860
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5270: real time    3.5273
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6960: real time    3.8078

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5516390E-03  (-0.6547492E-03)
 number of electron     896.0000297 magnetization 
 augmentation part      199.7747484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  2.2517  1.8563  1.6054  1.6054  1.4643  1.4643  1.0325  1.0325  1.0409  1.0409
  0.9355  0.9355  0.6953  0.6953  0.6070  0.6070  0.6354  0.6354  0.5679  0.4527
  0.4527  0.2787  0.2787  0.2407  0.4413  0.4413  0.3721  0.3721  0.4586  0.4586
  0.3892  0.3892  0.2997  0.3405  0.3405  0.4081

  free energy =  -0.143114310857E+04  energy without entropy=  -0.143104099199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3759(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0648
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3329: real time    2.3332
       DOS:  cpu time    0.0021: real time    1.8490
    --------------------------------------------
      LOOP:  cpu time    2.3963: real time    4.2724

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3014806E-04  (-0.7943401E-04)
 number of electron     896.0000297 magnetization 
 augmentation part      199.7747484 magnetization 

  free energy =  -0.143114313872E+04  energy without entropy=  -0.143104104702E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.17552-17275.39334-17090.22656  -286.72804  -560.50097  -297.37748
  Hartree  2550.35985  2467.16620  2640.69250  -231.96656  -435.52563  -249.13600
  E(xc)   -3993.01350 -3994.69127 -3992.46235     3.21509     0.70249    -1.85876
  Local    2356.21515  2523.00537  2157.07350   516.49538   986.23750   549.01593
  n-local -2677.93732 -2677.93732 -2677.93732     0.00000     0.00000     0.00000
  augment  1408.99240  1408.99240  1408.99240     0.00000     0.00000     0.00000
  Kinetic 10518.53542 10507.17048 10508.78051    -3.38915     5.50033    -5.02937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.65500   -17.31895   -20.71880    -2.37329    -3.58629    -4.38567
  in kB      -7.56887   -12.30266   -14.71777    -1.68589    -2.54755    -3.11540
  external pressure =      -11.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.20 kB
  Total+kin.    13.506       4.362       3.742      -1.912      -5.657      -3.908


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.14313872 eV

  energy  without entropy=    -1431.04104702  energy(sigma->0) =    -1431.10910815
 
 d Force = 0.2509423E+00[ 0.110E+00, 0.392E+00]  d Energy = 0.2507886E+00 0.154E-03
 d Force = 0.3503139E+01[ 0.123E+01, 0.578E+01]  d Ewald  = 0.3503454E+01-0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.143139  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.744451 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5343: real time    0.5903
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4660.17       4577.20

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7055: real time   19.1319


--------------------------------------- Iteration   3760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0633
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7928: real time    3.7931
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9212: real time    3.9464

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2591586E+00  (-0.5899333E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.7583960 magnetization 

  free energy =  -0.143140226713E+04  energy without entropy=  -0.143130961652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0666
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6205: real time    3.6208
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7501: real time    3.7820

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1004972E-01  (-0.1077849E-01)
 number of electron     896.0000197 magnetization 
 augmentation part      199.7546722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.2396  1.8568  1.6031  1.6031  1.4479  1.4479  1.2511  1.1943  1.1943  0.9716
  0.9716  0.9633  0.9633  0.6650  0.6650  0.7635  0.5968  0.5968  0.5347  0.5347
  0.4506  0.4506  0.5383  0.2501  0.2842  0.2842  0.4476  0.4476  0.3212  0.3212
  0.4513  0.3907  0.3907  0.4107  0.4107  0.3303  0.3303  0.3938

  free energy =  -0.143141231685E+04  energy without entropy=  -0.143131959885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3928: real time    3.3931
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5314: real time    3.5561

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4730570E-03  (-0.6356390E-03)
 number of electron     896.0000197 magnetization 
 augmentation part      199.7561699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.2418  1.8564  1.5815  1.5815  1.4231  1.4231  1.4112  1.3356  1.3356  1.0542
  1.0542  0.9131  0.9131  0.6527  0.6527  0.7647  0.5997  0.5997  0.5637  0.5637
  0.4388  0.4388  0.2718  0.2718  0.5133  0.4476  0.4476  0.2841  0.3074  0.3074
  0.4588  0.4588  0.4193  0.4193  0.4055  0.4055  0.3352  0.3352  0.3417

  free energy =  -0.143141278990E+04  energy without entropy=  -0.143132012734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3760(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0705
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4223: real time    2.4226
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4941: real time    2.5208

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4608214E-04  (-0.7848404E-04)
 number of electron     896.0000197 magnetization 
 augmentation part      199.7561699 magnetization 

  free energy =  -0.143141283598E+04  energy without entropy=  -0.143132009323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.1953: real time    0.1953
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.16173-17266.36382-17087.15983  -289.22162  -580.00636  -298.63106
  Hartree  2542.27185  2470.15677  2643.71384  -233.75419  -447.82272  -251.71725
  E(xc)   -3992.50132 -3994.57687 -3992.00275     3.17269     0.63196    -1.98729
  Local    2377.78996  2510.56491  2150.22876   520.69991  1017.62697   554.14094
  n-local -2677.17106 -2677.17106 -2677.17106     0.00000     0.00000     0.00000
  augment  1408.94925  1408.94925  1408.94925     0.00000     0.00000     0.00000
  Kinetic 10517.48635 10505.76312 10506.96610    -3.69208     5.96936    -5.28659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.96818   -18.30918   -22.10717    -2.79528    -3.60079    -3.48125
  in kB      -8.50169   -13.00608   -15.70401    -1.98565    -2.55785    -2.47293
  external pressure =      -12.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.33 kB
  Total+kin.    12.279       3.924       2.799      -2.250      -5.780      -3.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.41283598 eV

  energy  without entropy=    -1431.32009323  energy(sigma->0) =    -1431.38192173
 
 d Force = 0.2701157E+00[ 0.130E+00, 0.410E+00]  d Energy = 0.2696973E+00 0.418E-03
 d Force = 0.2890309E+01[ 0.615E+00, 0.517E+01]  d Ewald  = 0.2890198E+01 0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.412836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.014149 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5143: real time    0.5673
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4661.72       4575.38

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6350: real time   15.8720


--------------------------------------- Iteration   3761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0642
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7722: real time    3.7725
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8997: real time    3.9252

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2754863E+00  (-0.6503195E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7386400 magnetization 

  free energy =  -0.143168827625E+04  energy without entropy=  -0.143160399475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0658
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6605: real time    3.6608
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7967: real time    3.8209

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1102061E-01  (-0.1171340E-01)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7391889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  1.9849  1.9207  1.7108  1.7108  1.6560  1.5913  1.3117  1.3117  0.9941  0.9941
  0.8482  0.8482  0.6975  0.6975  0.4528  0.4528  0.6824  0.6625  0.5416  0.5416
  0.5547  0.4470  0.4470  0.3165  0.3165  0.2498  0.3379  0.3379  0.3161  0.3397
  0.4325  0.4325  0.3813  0.3813  0.4235  0.4235

  free energy =  -0.143169929686E+04  energy without entropy=  -0.143161520900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0689
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4391: real time    3.4395
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5784: real time    3.6037

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5185857E-03  (-0.6915987E-03)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7386081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  2.0011  2.0011  1.6930  1.6930  1.6323  1.6323  1.2769  1.2769  0.9576  0.9576
  0.9066  0.9066  0.6998  0.6998  0.4681  0.4681  0.6613  0.6613  0.5864  0.5864
  0.3416  0.3416  0.5482  0.4406  0.4406  0.3328  0.3328  0.2556  0.2748  0.3243
  0.3358  0.4529  0.4529  0.3926  0.3926  0.4235  0.4235

  free energy =  -0.143169981544E+04  energy without entropy=  -0.143161563259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3761(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3748: real time    2.3750
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4386: real time    2.4699

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4331487E-04  (-0.8920067E-04)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7386081 magnetization 

  free energy =  -0.143169985876E+04  energy without entropy=  -0.143161575957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.63805-17256.31346-17084.97477  -291.79321  -597.41884  -299.12686
  Hartree  2534.54090  2473.77647  2646.33507  -235.50286  -458.89952  -253.58822
  E(xc)   -3992.00527 -3994.45591 -3991.54716     3.11231     0.56251    -2.08632
  Local    2398.57805  2496.51779  2144.81395   524.89951  1045.67764   557.78311
  n-local -2676.58460 -2676.58460 -2676.58460     0.00000     0.00000     0.00000
  augment  1408.92378  1408.92378  1408.92378     0.00000     0.00000     0.00000
  Kinetic 10516.41296 10504.55479 10505.32097    -3.93782     6.46275    -5.58214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.40371   -19.21261   -23.34423    -3.22206    -3.61547    -2.60043
  in kB      -9.52143   -13.64783   -16.58276    -2.28882    -2.56828    -1.84723
  external pressure =      -13.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      5.49 kB
  Total+kin.    10.963       3.543       1.967      -2.601      -5.872      -2.822


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.69985876 eV

  energy  without entropy=    -1431.61575957  energy(sigma->0) =    -1431.67182569
 
 d Force = 0.2875390E+00[ 0.148E+00, 0.427E+00]  d Energy = 0.2870228E+00 0.516E-03
 d Force = 0.2240997E+01[-0.334E-01, 0.452E+01]  d Ewald  = 0.2240466E+01 0.532E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.699859  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.301171 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5450: real time    0.6152
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4666.78       4568.34

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6942: real time   15.9392


--------------------------------------- Iteration   3762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0814
    SETDIJ:  cpu time    0.0256: real time    0.0264
     EDDAV:  cpu time    3.7446: real time    3.7449
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8756: real time    3.9171

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2913419E+00  (-0.5754895E-02)
 number of electron     895.9999677 magnetization 
 augmentation part      199.7276720 magnetization 

  free energy =  -0.143199115730E+04  energy without entropy=  -0.143191393982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0758
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6458: real time    3.6461
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8169

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1044674E-01  (-0.1113830E-01)
 number of electron     895.9999677 magnetization 
 augmentation part      199.7233530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.0326  2.0326  1.7780  1.7250  1.5983  1.5983  1.3057  1.3057  1.1668  1.1668
  0.8576  0.8576  0.6897  0.6897  0.6957  0.6957  0.5614  0.5614  0.6013  0.6013
  0.4436  0.4436  0.4655  0.4655  0.3174  0.3174  0.2466  0.4662  0.4662  0.4087
  0.4087  0.3077  0.3077  0.2993  0.3981  0.3981  0.4034  0.3465  0.3465

  free energy =  -0.143200160403E+04  energy without entropy=  -0.143192433599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0685
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4341: real time    3.4344
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5632: real time    3.5963

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4869966E-03  (-0.6309500E-03)
 number of electron     895.9999677 magnetization 
 augmentation part      199.7235129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  1.9808  1.9808  1.8945  1.6803  1.6803  1.4505  1.0840  1.0840  1.0482  1.0482
  0.7344  0.7344  0.7190  0.4650  0.4650  0.5892  0.5892  0.6304  0.6028  0.6028
  0.3256  0.3256  0.2790  0.2790  0.2631  0.4723  0.4057  0.4057  0.4270  0.4270
  0.3863  0.3863  0.3456  0.3456  0.3524

  free energy =  -0.143200209103E+04  energy without entropy=  -0.143192486981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3762(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0702
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2542: real time    2.2544
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3187: real time    2.3528

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5030605E-04  (-0.7546209E-04)
 number of electron     895.9999677 magnetization 
 augmentation part      199.7235129 magnetization 

  free energy =  -0.143200214134E+04  energy without entropy=  -0.143192486840E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.32498-17245.44677-17083.71303  -294.46259  -612.63698  -298.95074
  Hartree  2527.44143  2478.06658  2648.06710  -237.24975  -468.53142  -254.92406
  E(xc)   -3991.54065 -3994.34304 -3991.11268     3.03479     0.49289    -2.16159
  Local    2418.04019  2480.98884  2141.31869   529.16860  1070.04232   560.12460
  n-local -2676.16943 -2676.16943 -2676.16943     0.00000     0.00000     0.00000
  augment  1408.87339  1408.87339  1408.87339     0.00000     0.00000     0.00000
  Kinetic 10515.30185 10503.46924 10503.80920    -4.13383     7.00024    -5.88374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.00968   -20.19267   -24.55823    -3.64277    -3.63295    -1.79552
  in kB     -10.66225   -14.34403   -17.44514    -2.58767    -2.58069    -1.27546
  external pressure =      -14.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      4.60 kB
  Total+kin.     9.534       3.098       1.154      -2.956      -5.932      -2.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.00214134 eV

  energy  without entropy=    -1431.92486840  energy(sigma->0) =    -1431.97638369
 
 d Force = 0.3028797E+00[ 0.164E+00, 0.442E+00]  d Energy = 0.3022826E+00 0.597E-03
 d Force = 0.1560039E+01[-0.710E+00, 0.383E+01]  d Ewald  = 0.1559023E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.002141  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.603454 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5420: real time    0.6214
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4667.62       4563.70

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5158: real time   15.8219


--------------------------------------- Iteration   3763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7788: real time    3.7792
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9091: real time    3.9395

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3039833E+00  (-0.6807104E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7090210 magnetization 

  free energy =  -0.143230607435E+04  energy without entropy=  -0.143223266824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0714
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6318: real time    3.6321
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7631: real time    3.7982

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1102008E-01  (-0.1175768E-01)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7080034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7563
  1.9787  1.9787  1.8754  1.6711  1.6711  1.5033  1.0864  1.0864  1.0441  1.0441
  0.8854  0.8854  0.7124  0.7124  0.6736  0.4923  0.4923  0.5800  0.5800  0.5586
  0.5586  0.4615  0.4615  0.3066  0.3066  0.2692  0.3602  0.3602  0.3271  0.3271
  0.4338  0.4338  0.4455  0.3039  0.3530  0.3530  0.4086

  free energy =  -0.143231709443E+04  energy without entropy=  -0.143224395843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0688
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4236: real time    3.4240
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0650: real time    0.0651
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5612: real time    3.5944

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5239119E-03  (-0.6698964E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7089756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  1.9857  1.9857  1.8807  1.6807  1.6807  1.4786  1.1233  1.1233  1.0494  1.0494
  0.8851  0.8851  0.5858  0.5858  0.7292  0.7292  0.5005  0.5005  0.6611  0.5779
  0.5779  0.5597  0.5597  0.2962  0.2962  0.2721  0.3755  0.3755  0.3277  0.3277
  0.4472  0.4472  0.3049  0.3439  0.3439  0.4127  0.4127  0.3756

  free energy =  -0.143231761834E+04  energy without entropy=  -0.143224462305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3763(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0663
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4562: real time    2.4564
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5211: real time    2.5513

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5909409E-04  (-0.8096578E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7089756 magnetization 

  free energy =  -0.143231767744E+04  energy without entropy=  -0.143224473632E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5655: real time    0.5658
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17253.98019-17233.96995-17083.38939  -297.23348  -625.60927  -298.18106
  Hartree  2520.61657  2483.60753  2649.15141  -239.02866  -476.74342  -255.44883
  E(xc)   -3991.09677 -3994.21739 -3990.68548     2.94037     0.42745    -2.21219
  Local    2436.33984  2463.62719  2139.54410   533.54673  1090.70570   560.93507
  n-local -2675.95800 -2675.95800 -2675.95800     0.00000     0.00000     0.00000
  augment  1408.84993  1408.84993  1408.84993     0.00000     0.00000     0.00000
  Kinetic 10514.23099 10502.50509 10502.50902    -4.31073     7.56214    -6.17370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.62911   -21.18707   -25.60989    -4.08577    -3.65740    -1.08072
  in kB     -11.81262   -15.05041   -18.19220    -2.90236    -2.59806    -0.76770
  external pressure =      -15.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.73 kB
  Total+kin.     8.110       2.626       0.455      -3.337      -5.965      -1.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.31767744 eV

  energy  without entropy=    -1432.24473632  energy(sigma->0) =    -1432.29336373
 
 d Force = 0.3161237E+00[ 0.177E+00, 0.455E+00]  d Energy = 0.3155361E+00 0.588E-03
 d Force = 0.8560353E+00[-0.141E+01, 0.312E+01]  d Ewald  = 0.8545960E+00 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.317677  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.918990 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5325: real time    0.5846
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4669.73       4568.77

    ORTHCH:  cpu time    0.2597: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.7279: real time   15.9714


--------------------------------------- Iteration   3764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0815
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8006: real time    3.8009
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9306: real time    3.9722

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3161558E+00  (-0.6534782E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6993331 magnetization 

  free energy =  -0.143263377416E+04  energy without entropy=  -0.143256261881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0667
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6335: real time    3.6339
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7646: real time    3.7952

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1032799E-01  (-0.1105577E-01)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6953396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7524
  1.9522  1.9522  1.8850  1.4179  1.4179  1.3571  1.1699  1.1699  1.1435  0.9160
  0.9160  0.7930  0.6136  0.6136  0.7080  0.7080  0.4686  0.4686  0.5503  0.5503
  0.4537  0.4537  0.4060  0.4060  0.3025  0.3025  0.2624  0.3688  0.3688  0.4140
  0.4140  0.3388  0.3388  0.3664  0.3664

  free energy =  -0.143264410215E+04  energy without entropy=  -0.143257328884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0680
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4179: real time    3.4182
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5475: real time    3.5798

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5055931E-03  (-0.6412189E-03)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6963911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7490
  1.9709  1.9709  1.8851  1.4481  1.3794  1.3794  1.2153  1.2153  1.1347  0.9376
  0.9376  0.4841  0.4841  0.8035  0.6158  0.6158  0.6956  0.6956  0.2401  0.5055
  0.5055  0.3105  0.3105  0.4783  0.4783  0.4761  0.4761  0.3826  0.3826  0.3154
  0.3154  0.4212  0.4212  0.3334  0.3720  0.3720

  free energy =  -0.143264460774E+04  energy without entropy=  -0.143257367436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3764(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0649
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3628: real time    2.3630
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4348: real time    2.4566

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4549264E-04  (-0.7761071E-04)
 number of electron     895.9999890 magnetization 
 augmentation part      199.6963911 magnetization 

  free energy =  -0.143264465323E+04  energy without entropy=  -0.143257375559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.40366-17222.08324-17083.99038  -300.09498  -636.33105  -296.88413
  Hartree  2514.58810  2489.65771  2649.90950  -240.99120  -483.52139  -255.29860
  E(xc)   -3990.68055 -3994.07651 -3990.27462     2.82618     0.36488    -2.23387
  Local    2452.77904  2445.43441  2139.14956   538.23215  1107.67913   560.44319
  n-local -2675.88516 -2675.88516 -2675.88516     0.00000     0.00000     0.00000
  augment  1408.84118  1408.84118  1408.84118     0.00000     0.00000     0.00000
  Kinetic 10513.17897 10501.57075 10501.40697    -4.46251     8.16298    -6.47626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.21354   -22.17234   -26.47444    -4.49036    -3.64546    -0.44967
  in kB     -12.93814   -15.75031   -18.80633    -3.18976    -2.58958    -0.31943
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.92 kB
  Total+kin.     6.733       2.139      -0.112      -3.700      -5.939      -1.370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64465323 eV

  energy  without entropy=    -1432.57375559  energy(sigma->0) =    -1432.62102068
 
 d Force = 0.3274141E+00[ 0.189E+00, 0.466E+00]  d Energy = 0.3269758E+00 0.438E-03
 d Force = 0.1396994E+00[-0.211E+01, 0.239E+01]  d Ewald  = 0.1378420E+00 0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.644653  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.245966 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5287: real time    0.5947
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4673.95       4568.62

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6235: real time   15.8913


--------------------------------------- Iteration   3765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0670
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8833: real time    3.8838
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    4.0137: real time    4.0409

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.3255217E+00  (-0.6876462E-02)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6856156 magnetization 

  free energy =  -0.143297012942E+04  energy without entropy=  -0.143289968412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0715
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6305: real time    3.6308
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7610: real time    3.7970

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1079664E-01  (-0.1158037E-01)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6845640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  1.9634  1.9634  1.8882  1.5935  1.5935  1.2491  1.2491  1.2177  1.1127  0.9638
  0.9638  0.6245  0.6245  0.8124  0.8009  0.8009  0.6494  0.6494  0.4884  0.4884
  0.5908  0.5908  0.4695  0.4695  0.2553  0.3038  0.3038  0.3974  0.3974  0.3031
  0.3031  0.3785  0.3785  0.4376  0.4184  0.3541  0.3798  0.3798

  free energy =  -0.143298092605E+04  energy without entropy=  -0.143291051125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0677
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4742: real time    3.4746
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6049: real time    3.6372

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5618906E-03  (-0.7042237E-03)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6843565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  1.9646  1.9646  1.8968  1.6149  1.6149  1.2566  1.2566  1.1508  1.1508  1.1807
  1.1807  0.9761  0.7846  0.7846  0.6489  0.6489  0.6433  0.6433  0.4392  0.4392
  0.5742  0.5742  0.4897  0.4897  0.2342  0.3076  0.3076  0.3877  0.3877  0.4301
  0.4301  0.4308  0.4308  0.2950  0.2950  0.3697  0.3697  0.3515  0.3823

  free energy =  -0.143298148794E+04  energy without entropy=  -0.143291107030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3765(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0624
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.5030: real time    2.5032
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    2.6333: real time    2.6599

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.2422951E-04  (-0.1042317E-03)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6837722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  1.9872  1.9872  1.6316  1.6316  1.6240  1.6240  1.5562  1.1902  1.1902  1.0216
  0.7199  0.7199  0.6531  0.6531  0.6726  0.5773  0.5773  0.4541  0.4541  0.2258
  0.3644  0.3644  0.4497  0.4497  0.2786  0.2786  0.4168  0.4168  0.3535  0.3535
  0.4592  0.4592  0.3729  0.3729  0.4064

  free energy =  -0.143298151217E+04  energy without entropy=  -0.143291102621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3765(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0659
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.0241: real time    2.0243
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.0913: real time    2.1174

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.2463750E-04  (-0.3372893E-04)
 number of electron     896.0000035 magnetization 
 augmentation part      199.6837722 magnetization 

  free energy =  -0.143298148754E+04  energy without entropy=  -0.143291099933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.44158-17209.98018-17085.47450  -303.02446  -644.84057  -295.11261
  Hartree  2509.24478  2496.18848  2649.90057  -242.96132  -488.89897  -254.51435
  E(xc)   -3990.30553 -3993.93232 -3989.88817     2.69420     0.30874    -2.23303
  Local    2467.24616  2426.54326  2140.43492   543.05195  1121.03861   558.67465
  n-local -2675.92832 -2675.92832 -2675.92832     0.00000     0.00000     0.00000
  augment  1408.79842  1408.79842  1408.79842     0.00000     0.00000     0.00000
  Kinetic 10512.13402 10500.61441 10500.43491    -4.60618     8.78377    -6.76957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.88351   -23.32771   -27.35364    -4.84580    -3.60842     0.04509
  in kB     -14.12442   -16.57103   -19.43088    -3.44225    -2.56327     0.03203
  external pressure =      -16.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.05 kB
  Total+kin.     5.324       1.503      -0.691      -4.039      -5.864      -0.992


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.98148754 eV

  energy  without entropy=    -1432.91099933  energy(sigma->0) =    -1432.95799147
 
 d Force = 0.3370255E+00[ 0.199E+00, 0.475E+00]  d Energy = 0.3368343E+00 0.191E-03
 d Force =-0.5787516E+00[-0.282E+01, 0.166E+01]  d Ewald  =-0.5809601E+00 0.221E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0949


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.981488  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.582800 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5174: real time    0.5908
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4672.83       4567.22

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   18.0264: real time   18.3200


--------------------------------------- Iteration   3766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7458: real time    3.7461
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.8971

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3351642E+00  (-0.5915816E-02)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6753597 magnetization 

  free energy =  -0.143331667639E+04  energy without entropy=  -0.143324616441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0655
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6342: real time    3.6345
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.7943

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1010940E-01  (-0.1090230E-01)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6739516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.0655  2.0655  1.6392  1.6392  1.6431  1.6431  1.4999  1.3021  1.3021  1.0246
  0.7084  0.7084  0.7862  0.6804  0.6804  0.6072  0.5748  0.5748  0.4606  0.4606
  0.2311  0.3441  0.3441  0.4486  0.4486  0.2681  0.2681  0.4795  0.4795  0.4004
  0.4004  0.3384  0.3384  0.3661  0.3661  0.4287  0.3954

  free energy =  -0.143332678580E+04  energy without entropy=  -0.143325625133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0810
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3698: real time    3.3701
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5100: real time    3.5468

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4500690E-03  (-0.6147158E-03)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6743336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.0811  2.0811  1.6566  1.6566  1.6307  1.6307  1.4856  1.3566  1.3566  1.0123
  0.8426  0.8426  0.7927  0.6149  0.6149  0.6520  0.5854  0.5854  0.4706  0.4706
  0.2157  0.3382  0.3382  0.4803  0.4803  0.2717  0.2717  0.4455  0.4455  0.4778
  0.4778  0.3850  0.3850  0.3545  0.3545  0.3372  0.3607  0.4340

  free energy =  -0.143332723587E+04  energy without entropy=  -0.143325700257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3766(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0753
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3066: real time    2.3068
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3871: real time    2.4099

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4791841E-04  (-0.7687452E-04)
 number of electron     895.9999912 magnetization 
 augmentation part      199.6743336 magnetization 

  free energy =  -0.143332728379E+04  energy without entropy=  -0.143325684177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5603: real time    0.5608
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.99166-17197.83751-17087.77743  -305.99068  -651.21309  -292.90194
  Hartree  2504.29743  2503.24601  2649.45888  -245.20156  -492.80514  -253.05808
  E(xc)   -3989.96042 -3993.77288 -3989.52163     2.54310     0.26079    -2.20808
  Local    2479.92937  2407.08065  2142.98033   548.24630  1130.77951   555.65691
  n-local -2676.06346 -2676.06346 -2676.06346     0.00000     0.00000     0.00000
  augment  1408.73797  1408.73797  1408.73797     0.00000     0.00000     0.00000
  Kinetic 10511.11260 10499.65059 10499.65880    -4.74304     9.41058    -7.07869
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.56964   -24.59011   -28.15801    -5.14587    -3.56736     0.41012
  in kB     -15.32217   -17.46779   -20.00228    -3.65541    -2.53410     0.29133
  external pressure =      -17.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.16 kB
  Total+kin.     3.936       0.760      -1.220      -4.349      -5.756      -0.684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.32728379 eV

  energy  without entropy=    -1433.25684177  energy(sigma->0) =    -1433.30380311
 
 d Force = 0.3461215E+00[ 0.209E+00, 0.483E+00]  d Energy = 0.3457962E+00 0.325E-03
 d Force =-0.1286845E+01[-0.351E+01, 0.936E+00]  d Ewald  =-0.1289342E+01 0.250E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0766: real time    0.0926


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.327284  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.928596 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5613: real time    0.6155
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36871.73 KBytes
  max/ min on nodes  :       4677.61       4566.23

    ORTHCH:  cpu time    0.2966: real time    0.2966
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5501: real time   15.7826


--------------------------------------- Iteration   3767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0608
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8277: real time    3.8281
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9544: real time    3.9787

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.3447409E+00  (-0.5527786E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6631302 magnetization 

  free energy =  -0.143367197672E+04  energy without entropy=  -0.143360263467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0623
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6509: real time    3.6512
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    3.8074

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9756854E-02  (-0.1049378E-01)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6588101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1105  2.1105  1.7141  1.6106  1.6106  1.4070  1.4070  1.2173  1.0165  1.0165
  0.8300  0.8300  0.8822  0.6231  0.6231  0.5681  0.5681  0.2013  0.4579  0.4579
  0.4952  0.4952  0.4900  0.4900  0.3904  0.3904  0.2710  0.3098  0.3098  0.3472
  0.3472  0.3952  0.3952  0.3977  0.3977

  free energy =  -0.143368173358E+04  energy without entropy=  -0.143361221198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0649
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4596: real time    3.4599
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6002: real time    3.6191

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3576356E-03  (-0.5651649E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6621726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.1071  2.1071  1.7221  1.6867  1.6867  1.3711  1.3711  1.2163  0.9373  0.9373
  0.9743  0.9743  0.8491  0.6425  0.6425  0.6265  0.6265  0.4911  0.4911  0.2031
  0.4952  0.4952  0.5057  0.3645  0.3645  0.4049  0.4049  0.2670  0.3096  0.3096
  0.4145  0.4145  0.4020  0.4020  0.3750  0.3750

  free energy =  -0.143368209121E+04  energy without entropy=  -0.143361295152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3767(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    2.2317: real time    2.2319
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2953: real time    2.3247

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2987171E-04  (-0.6097371E-04)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6621726 magnetization 

  free energy =  -0.143368212109E+04  energy without entropy=  -0.143361289460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1943: real time    0.1943
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.99911-17185.81704-17090.81381  -308.95485  -655.55627  -290.27240
  Hartree  2500.48590  2510.85563  2648.48124  -247.36219  -495.68851  -251.14442
  E(xc)   -3989.64313 -3993.59011 -3989.16758     2.37867     0.21590    -2.16072
  Local    2490.09141  2387.23740  2146.87573   553.43732  1137.47971   551.63855
  n-local -2676.23367 -2676.23367 -2676.23367     0.00000     0.00000     0.00000
  augment  1408.66677  1408.66677  1408.66677     0.00000     0.00000     0.00000
  Kinetic 10510.08248 10498.63097 10498.99666    -4.90588    10.01909    -7.39959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.18083   -25.88153   -28.82613    -5.40693    -3.53007     0.66142
  in kB     -16.46669   -18.38515   -20.47688    -3.84086    -2.50762     0.46985
  external pressure =      -18.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.32 kB
  Total+kin.     2.638      -0.038      -1.655      -4.643      -5.623      -0.439


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.68212109 eV

  energy  without entropy=    -1433.61289460  energy(sigma->0) =    -1433.65904559
 
 d Force = 0.3556105E+00[ 0.220E+00, 0.491E+00]  d Energy = 0.3548373E+00 0.773E-03
 d Force =-0.1974267E+01[-0.418E+01, 0.230E+00]  d Ewald  =-0.1976949E+01 0.268E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.682121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.283434 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5350: real time    0.6015
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4680.84       4563.84

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5894: real time   15.8203


--------------------------------------- Iteration   3768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0673
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7500: real time    3.7504
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8784: real time    3.9068

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3569196E+00  (-0.4212945E-02)
 number of electron     895.9999386 magnetization 
 augmentation part      199.6534961 magnetization 

  free energy =  -0.143403901078E+04  energy without entropy=  -0.143397281689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6465: real time    3.6468
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8087

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7232935E-02  (-0.8036587E-02)
 number of electron     895.9999386 magnetization 
 augmentation part      199.6515340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1033  2.1033  1.7724  1.7724  1.7644  1.3676  1.3676  1.2350  1.0738  1.0738
  0.9922  0.9922  0.8008  0.7211  0.7211  0.7321  0.6330  0.6330  0.5348  0.5348
  0.1934  0.2530  0.4945  0.4945  0.3671  0.3671  0.4111  0.4111  0.4551  0.4551
  0.4260  0.4260  0.3127  0.3127  0.3151  0.3399  0.3998  0.3998

  free energy =  -0.143404624371E+04  energy without entropy=  -0.143398034422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0706
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4120: real time    3.4123
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5529: real time    3.5779

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3239008E-03  (-0.4811502E-03)
 number of electron     895.9999386 magnetization 
 augmentation part      199.6518457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1405  2.1405  1.7796  1.7796  1.7688  1.3709  1.3709  1.2232  1.0393  1.0393
  1.0494  1.0494  0.8117  0.8117  0.8463  0.6361  0.6361  0.6350  0.6350  0.5134
  0.5134  0.1931  0.5051  0.5051  0.2526  0.3637  0.3637  0.4089  0.4089  0.4833
  0.3083  0.3083  0.4272  0.4272  0.3467  0.3467  0.3999  0.3999  0.4101

  free energy =  -0.143404656761E+04  energy without entropy=  -0.143398071267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3768(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0684
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.2288: real time    2.2290
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2991: real time    2.3236

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1410453E-04  (-0.5945925E-04)
 number of electron     895.9999386 magnetization 
 augmentation part      199.6518457 magnetization 

  free energy =  -0.143404658172E+04  energy without entropy=  -0.143398062727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0633: real time    0.0633
    FORLOC:  cpu time    0.0474: real time    0.0474
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.1991: real time    0.1992
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.45396-17174.06048-17094.47966  -311.87241  -658.00355  -287.23266
  Hartree  2497.24596  2518.90097  2646.58337  -249.74544  -497.15770  -248.65083
  E(xc)   -3989.34393 -3993.38350 -3988.82139     2.20074     0.17822    -2.10246
  Local    2498.21782  2367.14716  2152.23397   558.88717  1140.83251   546.52156
  n-local -2676.40721 -2676.40721 -2676.40721     0.00000     0.00000     0.00000
  augment  1408.60906  1408.60906  1408.60906     0.00000     0.00000     0.00000
  Kinetic 10509.02634 10497.56586 10498.40565    -5.07247    10.57715    -7.72351
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.73739   -27.25960   -29.50768    -5.60242    -3.57337     0.81211
  in kB     -17.57241   -19.36408   -20.96102    -3.97973    -2.53838     0.57689
  external pressure =      -19.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.54 kB
  Total+kin.     1.419      -0.934      -2.102      -4.901      -5.521      -0.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.04658172 eV

  energy  without entropy=    -1433.98062727  energy(sigma->0) =    -1434.02459690
 
 d Force = 0.3651563E+00[ 0.230E+00, 0.500E+00]  d Energy = 0.3644606E+00 0.696E-03
 d Force =-0.2633006E+01[-0.482E+01,-0.448E+00]  d Ewald  =-0.2635815E+01 0.281E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.046582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.647894 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5329: real time    0.5867
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4682.53       4564.41

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4947: real time   15.7205


--------------------------------------- Iteration   3769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0673
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6838: real time    3.6842
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8137: real time    3.8414

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3674794E+00  (-0.4381191E-02)
 number of electron     895.9999263 magnetization 
 augmentation part      199.6425644 magnetization 

  free energy =  -0.143441404699E+04  energy without entropy=  -0.143435316236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0692
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6366: real time    3.6369
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.7997

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7087116E-02  (-0.7903248E-02)
 number of electron     895.9999263 magnetization 
 augmentation part      199.6397346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.1169  2.1169  1.9156  1.5879  1.5879  1.5036  1.3097  1.1091  1.1091  1.1466
  0.9020  0.9020  0.9406  0.6795  0.6795  0.7045  0.7045  0.6113  0.6113  0.2166
  0.5350  0.5350  0.4346  0.4346  0.4601  0.4601  0.3716  0.3716  0.2708  0.4166
  0.4166  0.3310  0.3310  0.3733  0.3733  0.3502

  free energy =  -0.143442113411E+04  energy without entropy=  -0.143436047727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0668
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4216: real time    3.4219
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5526: real time    3.5836

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2779870E-03  (-0.4687576E-03)
 number of electron     895.9999263 magnetization 
 augmentation part      199.6409009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1163  2.1163  1.8596  1.6984  1.6499  1.5162  1.5162  1.0936  1.0936  1.0381
  1.0381  0.8939  0.8939  0.7012  0.7012  0.7135  0.7135  0.5797  0.5797  0.1816
  0.5528  0.5528  0.3899  0.3899  0.5244  0.5244  0.2502  0.3819  0.3819  0.4334
  0.4334  0.3613  0.3613  0.3447  0.3447  0.3582  0.4081

  free energy =  -0.143442141209E+04  energy without entropy=  -0.143436071168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3769(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0664
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2042: real time    2.2043
       DOS:  cpu time    0.0022: real time    0.1054
    --------------------------------------------
      LOOP:  cpu time    2.2770: real time    2.4018

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1609939E-04  (-0.5507070E-04)
 number of electron     895.9999263 magnetization 
 augmentation part      199.6409009 magnetization 

  free energy =  -0.143442142819E+04  energy without entropy=  -0.143436077594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.39045-17162.69109-17098.65350  -314.69496  -658.70806  -283.78230
  Hartree  2494.53336  2527.41788  2644.66985  -251.98716  -497.47058  -245.62471
  E(xc)   -3989.06133 -3993.15063 -3988.48295     2.01374     0.14566    -2.03470
  Local    2504.46103  2346.97407  2158.11523   564.20174  1141.36882   540.34385
  n-local -2676.52477 -2676.52477 -2676.52477     0.00000     0.00000     0.00000
  augment  1408.56758  1408.56758  1408.56758     0.00000     0.00000     0.00000
  Kinetic 10507.92000 10496.45511 10497.81297    -5.24604    11.05246    -8.04371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.12605   -28.58333   -30.12707    -5.71268    -3.61170     0.85843
  in kB     -18.55885   -20.30441   -21.40101    -4.05805    -2.56560     0.60979
  external pressure =      -20.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.33 kB
  Total+kin.     0.360      -1.827      -2.510      -5.110      -5.396      -0.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.42142819 eV

  energy  without entropy=    -1434.36077594  energy(sigma->0) =    -1434.40121077
 
 d Force = 0.3754022E+00[ 0.242E+00, 0.509E+00]  d Energy = 0.3748465E+00 0.556E-03
 d Force =-0.3256178E+01[-0.542E+01,-0.109E+01]  d Ewald  =-0.3259025E+01 0.285E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.421428  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.022741 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5317: real time    0.5838
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4683.80       4564.27

    ORTHCH:  cpu time    0.2547: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3579: real time   15.7885


--------------------------------------- Iteration   3770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7292: real time    3.7295
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8592: real time    3.8863

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3789112E+00  (-0.4410731E-02)
 number of electron     895.9999224 magnetization 
 augmentation part      199.6316093 magnetization 

  free energy =  -0.143480032325E+04  energy without entropy=  -0.143474621965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6258: real time    3.6261
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7563: real time    3.7940

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7060028E-02  (-0.7781985E-02)
 number of electron     895.9999224 magnetization 
 augmentation part      199.6300088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.1925  2.0418  1.9513  1.7662  1.7662  1.5091  1.5091  1.2059  1.0836  1.0836
  1.0158  1.0158  0.8436  0.8436  0.7815  0.7815  0.5994  0.5994  0.6220  0.6220
  0.1915  0.6002  0.6002  0.4120  0.4120  0.2413  0.3832  0.3832  0.2955  0.4383
  0.4383  0.3365  0.3365  0.3817  0.3817  0.3906  0.3998  0.3998  0.4720

  free energy =  -0.143480738328E+04  energy without entropy=  -0.143475329024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0688
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.3917: real time    3.3920
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5204: real time    3.5544

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2599774E-03  (-0.4597286E-03)
 number of electron     895.9999224 magnetization 
 augmentation part      199.6292422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.1640  2.1640  1.7897  1.7897  1.7076  1.7076  1.2979  1.2251  1.0283  1.0283
  0.8475  0.6788  0.6788  0.7156  0.7156  0.6904  0.5608  0.5608  0.1831  0.5019
  0.5019  0.2461  0.4113  0.4113  0.3842  0.3842  0.4407  0.4407  0.4335  0.4047
  0.4047  0.3459  0.3459  0.3221  0.3574

  free energy =  -0.143480764326E+04  energy without entropy=  -0.143475353369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3770(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1718: real time    2.1720
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2415: real time    2.2673

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1990916E-04  (-0.5180373E-04)
 number of electron     895.9999224 magnetization 
 augmentation part      199.6292422 magnetization 

  free energy =  -0.143480766317E+04  energy without entropy=  -0.143475351513E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.88028-17151.81269-17103.19805  -317.36966  -657.83699  -279.91608
  Hartree  2492.59211  2536.09957  2642.49331  -254.25627  -496.80574  -242.09831
  E(xc)   -3988.80374 -3992.89839 -3988.15768     1.82035     0.12049    -1.96385
  Local    2508.51390  2327.06070  2164.53942   569.48763  1139.40857   533.12121
  n-local -2676.58518 -2676.58518 -2676.58518     0.00000     0.00000     0.00000
  augment  1408.49458  1408.49458  1408.49458     0.00000     0.00000     0.00000
  Kinetic 10506.75286 10495.31004 10497.17165    -5.40090    11.38434    -8.34843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.54724   -29.96285   -30.87343    -5.71885    -3.72932     0.79454
  in kB     -19.56840   -21.28436   -21.93119    -4.06243    -2.64915     0.56441
  external pressure =      -20.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.16 kB
  Total+kin.    -0.680      -2.797      -3.013      -5.255      -5.310      -0.076


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.80766317 eV

  energy  without entropy=    -1434.75351513  energy(sigma->0) =    -1434.78961382
 
 d Force = 0.3866279E+00[ 0.254E+00, 0.519E+00]  d Energy = 0.3862350E+00 0.393E-03
 d Force =-0.3841725E+01[-0.599E+01,-0.170E+01]  d Ewald  =-0.3844518E+01 0.279E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.807663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.408976 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5329: real time    0.5811
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4682.53       4566.94

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3313: real time   15.5774


--------------------------------------- Iteration   3771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0665
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7314: real time    3.7318
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8612: real time    3.8878

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3906346E+00  (-0.4533283E-02)
 number of electron     895.9999286 magnetization 
 augmentation part      199.6202635 magnetization 

  free energy =  -0.143519827783E+04  energy without entropy=  -0.143515002627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0703
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6578: real time    3.6581
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7948: real time    3.8225

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7070307E-02  (-0.7809196E-02)
 number of electron     895.9999286 magnetization 
 augmentation part      199.6182364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.1679  2.1679  1.8733  1.8733  1.8144  1.6383  1.4423  1.2462  1.1181  1.1181
  0.7676  0.7676  0.7804  0.6892  0.6892  0.6942  0.1567  0.5469  0.5469  0.5946
  0.4348  0.4348  0.5263  0.5263  0.2433  0.3826  0.3826  0.4623  0.4079  0.4079
  0.3264  0.3264  0.3219  0.4276  0.4191  0.3785  0.3511

  free energy =  -0.143520534813E+04  energy without entropy=  -0.143515748559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3393: real time    3.3395
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4786: real time    3.5023

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2696455E-03  (-0.4591984E-03)
 number of electron     895.9999286 magnetization 
 augmentation part      199.6176674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1731  2.1731  1.8899  1.8899  1.8696  1.5794  1.4313  1.1556  1.1556  1.2253
  0.8340  0.8340  0.9068  0.7347  0.7347  0.6272  0.6272  0.6900  0.1597  0.5242
  0.5242  0.3964  0.3964  0.2419  0.4612  0.4612  0.4601  0.4601  0.3564  0.3564
  0.3206  0.3473  0.3473  0.4078  0.4078  0.4161  0.3796  0.3510

  free energy =  -0.143520561778E+04  energy without entropy=  -0.143515766297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3771(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0682
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2474: real time    2.2477
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3112: real time    2.3434

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2084221E-04  (-0.5376979E-04)
 number of electron     895.9999286 magnetization 
 augmentation part      199.6176674 magnetization 

  free energy =  -0.143520563862E+04  energy without entropy=  -0.143515775855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.02962-17141.50643-17107.96196  -319.83817  -655.56653  -275.62853
  Hartree  2491.04238  2545.11702  2639.81857  -256.26285  -495.41081  -238.05535
  E(xc)   -3988.56181 -3992.61576 -3987.83463     1.62520     0.09739    -1.89142
  Local    2510.93576  2307.33311  2171.67150   574.38268  1135.44873   524.85193
  n-local -2676.59120 -2676.59120 -2676.59120     0.00000     0.00000     0.00000
  augment  1408.42593  1408.42593  1408.42593     0.00000     0.00000     0.00000
  Kinetic 10505.59189 10494.16070 10496.48942    -5.52559    11.57890    -8.61863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.81814   -31.30811   -31.61385    -5.61873    -3.85232     0.65800
  in kB     -20.47120   -22.23997   -22.45716    -3.99131    -2.73652     0.46741
  external pressure =      -21.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -2.96 kB
  Total+kin.    -1.571      -3.776      -3.518      -5.333      -5.218      -0.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.20563862 eV

  energy  without entropy=    -1435.15775855  energy(sigma->0) =    -1435.18967860
 
 d Force = 0.3985657E+00[ 0.267E+00, 0.530E+00]  d Energy = 0.3979755E+00 0.590E-03
 d Force =-0.4390330E+01[-0.652E+01,-0.226E+01]  d Ewald  =-0.4393042E+01 0.271E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.205639  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.806951 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5335: real time    0.5842
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36877.50 KBytes
  max/ min on nodes  :       4684.36       4566.66

    ORTHCH:  cpu time    0.2641: real time    0.2641
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4070: real time   15.6425


--------------------------------------- Iteration   3772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0687
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7715: real time    3.7718
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9012: real time    3.9300

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4028779E+00  (-0.4316925E-02)
 number of electron     895.9999467 magnetization 
 augmentation part      199.6086492 magnetization 

  free energy =  -0.143560849570E+04  energy without entropy=  -0.143556451463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6516: real time    3.6520
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    3.8170

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6781942E-02  (-0.7470672E-02)
 number of electron     895.9999467 magnetization 
 augmentation part      199.6061271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.1810  2.1810  1.8300  1.8007  1.8007  1.4563  1.3276  1.3276  1.0595  1.0595
  0.8528  0.8528  0.6385  0.6385  0.6913  0.6913  0.1751  0.4793  0.4793  0.4335
  0.4335  0.2818  0.2818  0.5091  0.4425  0.4425  0.4634  0.4634  0.3908  0.3908
  0.3365  0.3365  0.3399  0.4124  0.4124

  free energy =  -0.143561527765E+04  energy without entropy=  -0.143557141927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3988: real time    3.3991
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5282: real time    3.5598

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3201352E-03  (-0.4255357E-03)
 number of electron     895.9999467 magnetization 
 augmentation part      199.6073760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.1558  2.1558  2.1289  1.8177  1.8177  1.4424  1.3603  1.3603  1.0152  1.0152
  0.8291  0.8291  0.6803  0.6803  0.7374  0.7374  0.5808  0.5808  0.1707  0.4945
  0.4945  0.5433  0.4051  0.4051  0.2759  0.2759  0.4220  0.4220  0.3931  0.3931
  0.4140  0.4140  0.3456  0.3456  0.3415  0.3865

  free energy =  -0.143561559778E+04  energy without entropy=  -0.143557172375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3772(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0679
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2380: real time    2.2382
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3023: real time    2.3344

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3308249E-04  (-0.5226775E-04)
 number of electron     895.9999467 magnetization 
 augmentation part      199.6073760 magnetization 

  free energy =  -0.143561563086E+04  energy without entropy=  -0.143557159164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17303.96924-17131.83595-17112.78482  -322.03711  -652.07555  -270.91779
  Hartree  2490.10107  2554.07237  2636.88528  -258.15475  -493.16921  -233.50279
  E(xc)   -3988.32729 -3992.30442 -3987.51025     1.43142     0.07625    -1.82750
  Local    2511.59567  2288.23597  2179.02992   578.93815  1129.50092   515.50913
  n-local -2676.58495 -2676.58495 -2676.58495     0.00000     0.00000     0.00000
  augment  1408.38069  1408.38069  1408.38069     0.00000     0.00000     0.00000
  Kinetic 10504.45900 10493.04207 10495.73923    -5.59931    11.61504    -8.81714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.97654   -32.62569   -32.47637    -5.42160    -4.05256     0.44391
  in kB     -21.29408   -23.17593   -23.06986    -3.85128    -2.87877     0.31534
  external pressure =      -22.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.74 kB
  Total+kin.    -2.343      -4.769      -4.117      -5.347      -5.178      -0.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.61563086 eV

  energy  without entropy=    -1435.57159164  energy(sigma->0) =    -1435.60095112
 
 d Force = 0.4106250E+00[ 0.280E+00, 0.541E+00]  d Energy = 0.4099922E+00 0.633E-03
 d Force =-0.4905634E+01[-0.702E+01,-0.279E+01]  d Ewald  =-0.4908193E+01 0.256E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.615631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.216943 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5329: real time    0.5833
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36873.00 KBytes
  max/ min on nodes  :       4683.23       4568.34

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4720: real time   15.7234


--------------------------------------- Iteration   3773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8153: real time    3.8156
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9481: real time    3.9725

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4136856E+00  (-0.4955728E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.5984160 magnetization 

  free energy =  -0.143602928334E+04  energy without entropy=  -0.143598508961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0770
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6160: real time    3.6162
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7466: real time    3.7869

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7714332E-02  (-0.8384103E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.5961738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.1889  2.1889  1.9243  1.8330  1.8330  1.4859  1.3312  1.3312  1.0532  1.0532
  0.9176  0.9176  0.8210  0.8210  0.7179  0.7179  0.5907  0.5907  0.5033  0.5033
  0.1823  0.5822  0.4114  0.4114  0.2613  0.2613  0.4431  0.4431  0.4596  0.4596
  0.4002  0.4002  0.3269  0.3269  0.4132  0.4132  0.3865  0.3715

  free energy =  -0.143603699768E+04  energy without entropy=  -0.143599284548E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4588: real time    3.4592
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5974: real time    3.6215

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3657127E-03  (-0.4632701E-03)
 number of electron     895.9999665 magnetization 
 augmentation part      199.5961133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1876  2.1876  1.9021  1.8501  1.8501  1.4745  1.3024  1.3024  1.1318  1.1318
  0.9429  0.9429  0.8191  0.8191  0.7335  0.7335  0.6367  0.6367  0.5674  0.5674
  0.1825  0.3956  0.3956  0.4613  0.4613  0.2637  0.2637  0.5130  0.5130  0.4227
  0.4227  0.3265  0.3265  0.3724  0.3724  0.4189  0.4189  0.3804  0.4025

  free energy =  -0.143603736339E+04  energy without entropy=  -0.143599346091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3773(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0695
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.2593: real time    2.2595
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3247: real time    2.3576

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3367040E-04  (-0.5122162E-04)
 number of electron     895.9999665 magnetization 
 augmentation part      199.5961133 magnetization 

  free energy =  -0.143603739706E+04  energy without entropy=  -0.143599349033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.85126-17122.84410-17117.49868  -323.90008  -647.54134  -265.78850
  Hartree  2489.21084  2563.48355  2634.59048  -259.81380  -490.48048  -228.76491
  E(xc)   -3988.10364 -3991.96658 -3987.19007     1.24276     0.05453    -1.77693
  Local    2511.25344  2269.33788  2185.59905   582.97171  1122.19086   505.46658
  n-local -2676.53926 -2676.53926 -2676.53926     0.00000     0.00000     0.00000
  augment  1408.34514  1408.34514  1408.34514     0.00000     0.00000     0.00000
  Kinetic 10503.32175 10491.91317 10494.87964    -5.59849    11.51077    -8.93066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.99447   -33.90168   -33.44518    -5.09791    -4.26567     0.20557
  in kB     -22.01717   -24.08234   -23.75806    -3.62134    -3.03016     0.14603
  external pressure =      -23.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -4.51 kB
  Total+kin.    -2.976      -5.761      -4.801      -5.272      -5.150      -0.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.03739706 eV

  energy  without entropy=    -1435.99349033  energy(sigma->0) =    -1436.02276148
 
 d Force = 0.4222864E+00[ 0.293E+00, 0.552E+00]  d Energy = 0.4217662E+00 0.520E-03
 d Force =-0.5393680E+01[-0.750E+01,-0.329E+01]  d Ewald  =-0.5396058E+01 0.238E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.037397  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.638710 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5251: real time    0.5761
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4683.09       4564.97

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5584: real time   15.8103


--------------------------------------- Iteration   3774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8020: real time    3.8024
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9299: real time    3.9567

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4252823E+00  (-0.5126574E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.5886403 magnetization 

  free energy =  -0.143646264568E+04  energy without entropy=  -0.143641395363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0716
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6462: real time    3.6466
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7753: real time    3.8120

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7346253E-02  (-0.8163927E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.5838953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2908  2.0524  1.9361  1.7740  1.7740  1.1997  1.1997  1.0740  1.0740  1.0205
  1.0205  0.6612  0.6612  0.7700  0.7700  0.7891  0.6273  0.6273  0.4858  0.4858
  0.4300  0.4300  0.4651  0.4651  0.5166  0.2753  0.2753  0.3655  0.3655  0.3053
  0.3053  0.3091  0.4137  0.4043  0.3596  0.3596

  free energy =  -0.143646999193E+04  energy without entropy=  -0.143642107873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4494: real time    3.4497
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5875: real time    3.6114

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3071772E-03  (-0.4795620E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      199.5846935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.3073  2.0349  1.9330  1.7977  1.7977  1.2423  1.2423  1.2155  1.2155  1.1264
  0.6838  0.6838  0.7755  0.7755  0.7673  0.7673  0.5933  0.5933  0.5895  0.5895
  0.4474  0.4474  0.4756  0.4756  0.4938  0.2627  0.2627  0.2737  0.3184  0.3184
  0.3708  0.3708  0.3957  0.3957  0.3774  0.3365  0.3365

  free energy =  -0.143647029911E+04  energy without entropy=  -0.143642169184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3774(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0724
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3173: real time    2.3176
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3811: real time    2.4177

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1809647E-04  (-0.5761383E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      199.5846935 magnetization 

  free energy =  -0.143647031721E+04  energy without entropy=  -0.143642167214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.84390-17114.55452-17121.93119  -325.35590  -642.13454  -260.25556
  Hartree  2488.90473  2572.98809  2631.72957  -261.15647  -487.05654  -223.44435
  E(xc)   -3987.90421 -3991.60741 -3986.88235     1.06229     0.02687    -1.73838
  Local    2509.37710  2250.95060  2192.35225   586.28159  1113.39762   494.29405
  n-local -2676.41833 -2676.41833 -2676.41833     0.00000     0.00000     0.00000
  augment  1408.28965  1408.28965  1408.28965     0.00000     0.00000     0.00000
  Kinetic 10502.23940 10490.76468 10493.94565    -5.50751    11.31476    -8.95917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.98703   -35.21871   -34.54622    -4.67601    -4.45183    -0.10341
  in kB     -22.72225   -25.01790   -24.54019    -3.32164    -3.16240    -0.07346
  external pressure =      -24.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -5.32 kB
  Total+kin.    -3.556      -6.808      -5.589      -5.126      -5.112      -0.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47031721 eV

  energy  without entropy=    -1436.42167214  energy(sigma->0) =    -1436.45410218
 
 d Force = 0.4332808E+00[ 0.304E+00, 0.562E+00]  d Energy = 0.4329201E+00 0.361E-03
 d Force =-0.5862356E+01[-0.796E+01,-0.376E+01]  d Ewald  =-0.5864537E+01 0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.470317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.071630 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5350: real time    0.6032
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4680.98       4565.81

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6293: real time   15.9060


--------------------------------------- Iteration   3775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1255
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7173: real time    3.7176
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8455: real time    3.9327

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4363389E+00  (-0.4093821E-02)
 number of electron     896.0000099 magnetization 
 augmentation part      199.5728989 magnetization 

  free energy =  -0.143690663806E+04  energy without entropy=  -0.143684971587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6717: real time    3.6720
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8112: real time    3.8340

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6200144E-02  (-0.6963390E-02)
 number of electron     896.0000099 magnetization 
 augmentation part      199.5697616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.2981  2.0303  1.9426  1.7834  1.7834  1.6672  1.3075  1.3075  1.1705  1.1705
  0.8612  0.8612  0.6730  0.6730  0.7618  0.7618  0.7354  0.7354  0.4740  0.4740
  0.6015  0.4090  0.4090  0.2561  0.2672  0.2672  0.5040  0.5040  0.5042  0.5042
  0.3276  0.3276  0.3363  0.3363  0.3841  0.3841  0.3983  0.3983  0.4037

  free energy =  -0.143691283820E+04  energy without entropy=  -0.143685584257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0709
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3792: real time    3.3794
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5175: real time    3.5443

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2722694E-03  (-0.4059725E-03)
 number of electron     896.0000099 magnetization 
 augmentation part      199.5707699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2179  1.9839  1.9839  1.7838  1.7838  1.3672  1.3022  1.3022  0.9348  0.9348
  0.8779  0.8779  0.6205  0.6205  0.7887  0.6501  0.6501  0.6565  0.4457  0.4457
  0.2350  0.5397  0.2756  0.2756  0.3816  0.3816  0.3459  0.3459  0.4258  0.4258
  0.4422  0.4422  0.3714  0.3714  0.4304

  free energy =  -0.143691311047E+04  energy without entropy=  -0.143685637044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3775(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0739
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1309: real time    2.1311
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1958: real time    2.2339

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1109399E-04  (-0.4915666E-04)
 number of electron     896.0000099 magnetization 
 augmentation part      199.5707699 magnetization 

  free energy =  -0.143691312156E+04  energy without entropy=  -0.143685628205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.12368-17106.97012-17125.91324  -326.32889  -636.01679  -254.34366
  Hartree  2488.57649  2582.52746  2629.03195  -262.04387  -483.17418  -217.85930
  E(xc)   -3987.72214 -3991.22952 -3986.58902     0.89790    -0.00670    -1.71750
  Local    2506.79840  2233.16838  2198.39216   588.66109  1103.54298   482.37958
  n-local -2676.25342 -2676.25342 -2676.25342     0.00000     0.00000     0.00000
  augment  1408.23598  1408.23598  1408.23598     0.00000     0.00000     0.00000
  Kinetic 10501.17076 10489.56355 10492.93639    -5.33925    11.02604    -8.89629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.94908   -36.58918   -35.79069    -4.15302    -4.62866    -0.43717
  in kB     -23.40565   -25.99142   -25.42421    -2.95013    -3.28801    -0.31054
  external pressure =      -24.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -6.16 kB
  Total+kin.    -4.081      -7.918      -6.489      -4.903      -5.085      -0.523


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.91312156 eV

  energy  without entropy=    -1436.85628205  energy(sigma->0) =    -1436.89417506
 
 d Force = 0.4433142E+00[ 0.315E+00, 0.572E+00]  d Energy = 0.4428044E+00 0.510E-03
 d Force =-0.6320358E+01[-0.841E+01,-0.423E+01]  d Ewald  =-0.6322346E+01 0.199E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.913122  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.514434 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5416: real time    0.5928
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4679.16       4566.38

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3391: real time   15.6259


--------------------------------------- Iteration   3776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0864
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.7240: real time    3.7244
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8588: real time    3.9038

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4431065E+00  (-0.4305839E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      199.5602034 magnetization 

  free energy =  -0.143735621700E+04  energy without entropy=  -0.143728990479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0677
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6313: real time    3.6317
       DOS:  cpu time    0.0022: real time    0.0054
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.7968

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7065521E-02  (-0.7773486E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      199.5581917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.2466  2.0324  2.0324  1.8191  1.8191  1.3776  1.3472  1.3472  1.0012  1.0012
  0.7626  0.7626  0.8973  0.8121  0.8121  0.6254  0.6254  0.6953  0.6953  0.4834
  0.4834  0.5774  0.4862  0.4862  0.2487  0.2487  0.3674  0.3674  0.2836  0.3134
  0.3134  0.4174  0.4174  0.4268  0.3740  0.3740  0.3783

  free energy =  -0.143736328252E+04  energy without entropy=  -0.143729707304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0775
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.3849: real time    3.3854
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5166: real time    3.5594

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3008231E-03  (-0.4460878E-03)
 number of electron     896.0000260 magnetization 
 augmentation part      199.5590794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.2401  2.0433  2.0433  1.8417  1.8417  1.3898  1.3898  1.3460  1.0532  1.0532
  0.8170  0.8170  0.8850  0.8140  0.8140  0.6572  0.6572  0.7001  0.7001  0.4734
  0.4734  0.5871  0.3689  0.3689  0.2482  0.2482  0.5005  0.5005  0.2798  0.3247
  0.3247  0.4532  0.4532  0.3901  0.3901  0.3734  0.3734  0.3872

  free energy =  -0.143736358335E+04  energy without entropy=  -0.143729737139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3776(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1232
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1595: real time    2.1598
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2728: real time    2.3096

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1993524E-04  (-0.5211423E-04)
 number of electron     896.0000260 magnetization 
 augmentation part      199.5590794 magnetization 

  free energy =  -0.143736360328E+04  energy without entropy=  -0.143729743188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17294.87215-17100.07459-17129.28353  -326.73953  -629.33562  -248.08657
  Hartree  2488.30106  2592.37776  2626.99255  -262.48602  -479.11157  -212.12423
  E(xc)   -3987.53990 -3990.82272 -3986.29530     0.75139    -0.04477    -1.71206
  Local    2503.71561  2215.81492  2203.17381   589.99837  1093.08612   469.89332
  n-local -2676.01211 -2676.01211 -2676.01211     0.00000     0.00000     0.00000
  augment  1408.20811  1408.20811  1408.20811     0.00000     0.00000     0.00000
  Kinetic 10500.12767 10488.30546 10491.89768    -5.09737    10.67921    -8.75106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.70320   -37.83464   -36.95028    -3.57314    -4.72663    -0.78060
  in kB     -23.94134   -26.87615   -26.24793    -2.53821    -3.35760    -0.55450
  external pressure =      -25.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -6.91 kB
  Total+kin.    -4.428      -8.959      -7.338      -4.630      -5.024      -0.716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.36360328 eV

  energy  without entropy=    -1437.29743188  energy(sigma->0) =    -1437.34154615
 
 d Force = 0.4511155E+00[ 0.322E+00, 0.580E+00]  d Energy = 0.4504817E+00 0.634E-03
 d Force =-0.6775529E+01[-0.887E+01,-0.468E+01]  d Ewald  =-0.6777304E+01 0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1175


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.363603  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.964916 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5406: real time    0.5983
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4674.66       4563.00

    ORTHCH:  cpu time    0.2526: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3847: real time   15.6682


--------------------------------------- Iteration   3777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7367: real time    3.7372
       DOS:  cpu time    0.0021: real time    0.7385
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8668: real time    4.6279

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4477418E+00  (-0.4048938E-02)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5499823 magnetization 

  free energy =  -0.143781132518E+04  energy without entropy=  -0.143773725586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.1553
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5825: real time    3.5828
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7211: real time    3.8339

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6597765E-02  (-0.7278655E-02)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5448809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1716  2.1716  1.9863  1.6149  1.6149  1.3115  1.3115  1.0897  1.0897  0.9353
  0.9353  0.8734  0.7643  0.7470  0.7470  0.6346  0.6346  0.5717  0.5717  0.4983
  0.4983  0.2297  0.2297  0.5099  0.5099  0.4142  0.4142  0.3270  0.3270  0.3471
  0.3471  0.4232  0.4232  0.4683  0.3788

  free energy =  -0.143781792295E+04  energy without entropy=  -0.143774406342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0736: real time    0.1173
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4538: real time    3.4541
       DOS:  cpu time    0.0020: real time    0.1025
    CHARGE:  cpu time    0.0581: real time    0.0710
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6197: real time    3.7773

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2986426E-03  (-0.4124697E-03)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5450119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.1650  2.0412  2.0412  1.8258  1.6488  1.2608  1.2608  1.1809  1.0325  1.0325
  0.9216  0.9216  0.8052  0.8052  0.8077  0.6296  0.6296  0.4867  0.4867  0.2269
  0.2269  0.5485  0.5485  0.5386  0.5386  0.4812  0.4712  0.4120  0.4120  0.4249
  0.4249  0.3300  0.3300  0.3343  0.3654  0.3736

  free energy =  -0.143781822159E+04  energy without entropy=  -0.143774408212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3777(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1940: real time    2.1942
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2676: real time    2.2922

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1728601E-04  (-0.4637038E-04)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5450119 magnetization 

  free energy =  -0.143781823888E+04  energy without entropy=  -0.143774412100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5591: real time    0.5592
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0397: real time    0.0398
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.27144-17093.82906-17131.89264  -326.50548  -622.22335  -241.52658
  Hartree  2488.56191  2601.89523  2625.16283  -262.10576  -474.91653  -206.12603
  E(xc)   -3987.36682 -3990.39503 -3986.01108     0.62655    -0.08796    -1.72428
  Local    2499.65926  2199.39866  2206.88224   589.77653  1082.19372   456.78335
  n-local -2675.68781 -2675.68781 -2675.68781     0.00000     0.00000     0.00000
  augment  1408.18716  1408.18716  1408.18716     0.00000     0.00000     0.00000
  Kinetic 10499.07997 10486.94495 10490.86294    -4.79018    10.28803    -8.52161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.46927   -39.11740   -38.12785    -2.99834    -4.74609    -1.11515
  in kB     -24.48553   -27.78736   -27.08443    -2.12990    -3.37143    -0.79216
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -7.67 kB
  Total+kin.    -4.759     -10.045      -8.208      -4.348      -4.932      -0.920


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.81823888 eV

  energy  without entropy=    -1437.74412100  energy(sigma->0) =    -1437.79353292
 
 d Force = 0.4550181E+00[ 0.326E+00, 0.584E+00]  d Energy = 0.4546356E+00 0.382E-03
 d Force =-0.7235622E+01[-0.933E+01,-0.514E+01]  d Ewald  =-0.7237240E+01 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.818239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.419551 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5376: real time    0.6039
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.11 KBytes
  max/ min on nodes  :       4671.84       4560.47

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4306: real time   16.6233


--------------------------------------- Iteration   3778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0654
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8470: real time    3.8697

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4462161E+00  (-0.5320407E-02)
 number of electron     896.0000430 magnetization 
 augmentation part      199.5344323 magnetization 

  free energy =  -0.143826443768E+04  energy without entropy=  -0.143818540955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0781
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.5930: real time    3.5934
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7264: real time    3.7680

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7166881E-02  (-0.7786874E-02)
 number of electron     896.0000430 magnetization 
 augmentation part      199.5333457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.3040  1.9801  1.9801  1.8215  1.8215  1.4028  1.4028  1.1730  1.1730  1.2223
  0.8919  0.8919  0.8682  0.8081  0.8081  0.5397  0.5397  0.5354  0.5354  0.6344
  0.6344  0.2319  0.2319  0.5681  0.5681  0.5486  0.5486  0.3991  0.3991  0.3971
  0.3971  0.3358  0.3358  0.3462  0.3672  0.3672  0.4404  0.4404

  free energy =  -0.143827160457E+04  energy without entropy=  -0.143819295944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0659
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4865: real time    3.4870
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6191: real time    3.6494

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3055276E-03  (-0.4399560E-03)
 number of electron     896.0000430 magnetization 
 augmentation part      199.5326532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8140
  2.3359  1.9963  1.9963  1.8439  1.8439  1.4190  1.4190  1.3172  1.1698  1.1698
  0.9109  0.9109  0.8586  0.7929  0.7929  0.5811  0.5811  0.7098  0.7098  0.5558
  0.5558  0.5981  0.5981  0.2091  0.4902  0.4902  0.2439  0.4499  0.4499  0.3638
  0.3638  0.4053  0.4053  0.3213  0.3625  0.3625  0.3364  0.3690  0.4549

  free energy =  -0.143827191009E+04  energy without entropy=  -0.143819303051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3778(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0670
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2363: real time    2.2366
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3006: real time    2.3309

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2213009E-04  (-0.5029009E-04)
 number of electron     896.0000430 magnetization 
 augmentation part      199.5326532 magnetization 

  free energy =  -0.143827193222E+04  energy without entropy=  -0.143819313683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.49887-17088.17574-17133.60992  -325.54327  -614.79511  -234.71153
  Hartree  2488.74926  2611.15466  2623.87466  -261.08314  -470.47083  -199.94188
  E(xc)   -3987.20203 -3989.95288 -3985.74208     0.52658    -0.13643    -1.75139
  Local    2495.45884  2183.81657  2209.10926   588.10302  1070.83416   443.18913
  n-local -2675.22550 -2675.22550 -2675.22550     0.00000     0.00000     0.00000
  augment  1408.16498  1408.16498  1408.16498     0.00000     0.00000     0.00000
  Kinetic 10497.99858 10485.48768 10489.88875    -4.42960     9.86803    -8.23495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.18623   -40.36172   -39.17133    -2.42640    -4.70019    -1.45062
  in kB     -24.99482   -28.67128   -27.82568    -1.72361    -3.33882    -1.03046
  external pressure =      -27.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -8.38 kB
  Total+kin.    -5.035     -11.121      -8.991      -4.053      -4.823      -1.142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.27193222 eV

  energy  without entropy=    -1438.19313683  energy(sigma->0) =    -1438.24566709
 
 d Force = 0.4538899E+00[ 0.323E+00, 0.584E+00]  d Energy = 0.4536933E+00 0.197E-03
 d Force =-0.7706839E+01[-0.981E+01,-0.560E+01]  d Ewald  =-0.7708329E+01 0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.271932  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.873245 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5357: real time    0.5765
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4668.33       4567.22

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4541: real time   15.6831


--------------------------------------- Iteration   3779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0649
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6949: real time    3.6953
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8306: real time    3.8528

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4383243E+00  (-0.6538864E-02)
 number of electron     896.0000340 magnetization 
 augmentation part      199.5220279 magnetization 

  free energy =  -0.143871023440E+04  energy without entropy=  -0.143863068066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5490: real time    3.5494
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0619
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6838: real time    3.7175

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7885231E-02  (-0.8463620E-02)
 number of electron     896.0000340 magnetization 
 augmentation part      199.5187809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.0961  2.1085  2.1085  1.8151  1.7286  1.5097  1.5097  1.0415  1.0415  0.7954
  0.7954  0.8048  0.8048  0.8468  0.8468  0.6104  0.6104  0.6472  0.4663  0.4663
  0.4807  0.4807  0.5501  0.5501  0.5120  0.2554  0.2554  0.3494  0.3494  0.3670
  0.3670  0.3101  0.4066  0.4066  0.3470  0.3780

  free energy =  -0.143871811964E+04  energy without entropy=  -0.143863872599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0650
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4584: real time    3.4587
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5987: real time    3.6196

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2898676E-03  (-0.5055039E-03)
 number of electron     896.0000340 magnetization 
 augmentation part      199.5184744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.1119  2.1119  2.0947  1.7938  1.7311  1.5119  1.5119  1.0483  1.0483  1.0094
  0.7850  0.7850  0.8236  0.8236  0.8314  0.6530  0.6530  0.5417  0.5417  0.5119
  0.5119  0.5344  0.4934  0.4934  0.2799  0.2799  0.2831  0.4595  0.3813  0.3813
  0.3485  0.3485  0.3702  0.3702  0.3668  0.3672  0.3672

  free energy =  -0.143871840950E+04  energy without entropy=  -0.143863882975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3779(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0650
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2414: real time    2.2417
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3047: real time    2.3335

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2987454E-04  (-0.5474056E-04)
 number of electron     896.0000340 magnetization 
 augmentation part      199.5184744 magnetization 

  free energy =  -0.143871843938E+04  energy without entropy=  -0.143863884591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.1972: real time    0.1973
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.72308-17083.03495-17134.33236  -323.77043  -607.14836  -227.69075
  Hartree  2488.47441  2621.12067  2623.06715  -259.35375  -465.86840  -193.73634
  E(xc)   -3987.04251 -3989.50643 -3985.49115     0.45257    -0.18636    -1.79343
  Local    2491.70437  2168.04158  2209.81882   584.84050  1059.19697   429.35959
  n-local -2674.66648 -2674.66648 -2674.66648     0.00000     0.00000     0.00000
  augment  1408.13373  1408.13373  1408.13373     0.00000     0.00000     0.00000
  Kinetic 10496.86206 10483.95152 10488.93752    -4.01925     9.44379    -7.90649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.88899   -41.59183   -40.16424    -1.85036    -4.56236    -1.76742
  in kB     -25.49404   -29.54510   -28.53100    -1.31442    -3.24091    -1.25550
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -9.08 kB
  Total+kin.    -5.285     -12.200      -9.744      -3.738      -4.679      -1.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.71843938 eV

  energy  without entropy=    -1438.63884591  energy(sigma->0) =    -1438.69190822
 
 d Force = 0.4465995E+00[ 0.315E+00, 0.579E+00]  d Energy = 0.4465072E+00 0.924E-04
 d Force =-0.8192542E+01[-0.103E+02,-0.608E+01]  d Ewald  =-0.8193924E+01 0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.718439  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.319752 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5284: real time    0.5787
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4665.66       4568.06

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.3811: real time   15.5931


--------------------------------------- Iteration   3780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0657
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7025: real time    3.7029
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8357: real time    3.8601

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4259391E+00  (-0.4704952E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5096797 magnetization 

  free energy =  -0.143914434860E+04  energy without entropy=  -0.143906706211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0662
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6357: real time    3.6360
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.7997

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6055773E-02  (-0.6739036E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5052968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1766  2.1031  2.1031  1.7428  1.6802  1.5618  1.5618  1.1210  0.9994  0.9994
  0.9063  0.9063  0.9365  0.7916  0.7916  0.6952  0.6952  0.6057  0.6057  0.5506
  0.5506  0.4715  0.4715  0.4069  0.4069  0.2424  0.2424  0.4736  0.4695  0.4695
  0.3124  0.3124  0.3674  0.3674  0.3289  0.3852  0.3852  0.3735  0.3735

  free energy =  -0.143915040437E+04  energy without entropy=  -0.143907309425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0662
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3446: real time    3.3449
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4766: real time    3.5068

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2348678E-03  (-0.3980241E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5053185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1730  2.1730  1.9023  1.9023  1.5030  1.5030  1.3636  0.8901  0.8901  0.9579
  0.9579  0.8898  0.8898  0.6717  0.6717  0.5501  0.5501  0.5981  0.5259  0.5259
  0.1980  0.4750  0.4750  0.3832  0.3832  0.2745  0.2745  0.4607  0.4607  0.3966
  0.3966  0.3324  0.3324  0.3483  0.3792

  free energy =  -0.143915063924E+04  energy without entropy=  -0.143907375164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3780(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0646
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1519: real time    2.1521
       DOS:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.2184: real time    2.2464

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2188705E-04  (-0.4566414E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5053185 magnetization 

  free energy =  -0.143915066112E+04  energy without entropy=  -0.143907376661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17280.10111-17078.30553-17133.98782  -321.10826  -599.36148  -220.51277
  Hartree  2488.33624  2630.79935  2622.74744  -256.76782  -461.22986  -187.43656
  E(xc)   -3986.88809 -3989.05747 -3985.26101     0.40345    -0.23631    -1.84619
  Local    2487.93220  2152.97881  2208.95632   579.71694  1047.48345   415.30289
  n-local -2674.01930 -2674.01930 -2674.01930     0.00000     0.00000     0.00000
  augment  1408.10438  1408.10438  1408.10438     0.00000     0.00000     0.00000
  Kinetic 10495.68125 10482.36397 10488.04814    -3.55369     9.02089    -7.54596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.58591   -42.76726   -41.04331    -1.30938    -4.32331    -2.03859
  in kB     -25.98910   -30.38007   -29.15545    -0.93013    -3.07110    -1.44813
  external pressure =      -28.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -9.73 kB
  Total+kin.    -5.521     -13.251     -10.419      -3.429      -4.493      -1.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.15066112 eV

  energy  without entropy=    -1439.07376661  energy(sigma->0) =    -1439.12502962
 
 d Force = 0.4324872E+00[ 0.299E+00, 0.566E+00]  d Energy = 0.4322217E+00 0.265E-03
 d Force =-0.8694863E+01[-0.108E+02,-0.658E+01]  d Ewald  =-0.8696156E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.150661  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.751974 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5316: real time    0.5809
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4666.22       4566.80

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.2505: real time   15.4798


--------------------------------------- Iteration   3781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0793
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7154: real time    3.7158
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8511: real time    3.8874

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4039617E+00  (-0.4239306E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.4954359 magnetization 

  free energy =  -0.143955460097E+04  energy without entropy=  -0.143948217464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0667
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6399: real time    3.6405
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.8031

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6131522E-02  (-0.6734193E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.4888620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1440  2.1440  1.9395  1.9395  1.5977  1.5060  1.5060  1.0075  1.0075  0.9089
  0.9089  0.8330  0.8330  0.7743  0.7743  0.6326  0.6326  0.5940  0.5364  0.5364
  0.2074  0.3825  0.3825  0.4404  0.4404  0.2734  0.2734  0.4137  0.4137  0.4614
  0.4614  0.4349  0.4349  0.3369  0.3369  0.3368  0.3738

  free energy =  -0.143956073249E+04  energy without entropy=  -0.143948824556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3844: real time    3.3848
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5246: real time    3.5461

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2341126E-03  (-0.3517097E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.4909784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1412  2.1412  1.9419  1.9419  1.6226  1.5314  1.5314  1.0204  1.0204  0.9115
  0.9115  0.8599  0.8599  0.7699  0.7699  0.6373  0.6373  0.4068  0.4068  0.5935
  0.5516  0.5516  0.4878  0.4878  0.2199  0.2741  0.2741  0.3987  0.3987  0.4566
  0.4566  0.4698  0.3763  0.3763  0.3421  0.3421  0.3783  0.3672

  free energy =  -0.143956096660E+04  energy without entropy=  -0.143948853463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3781(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0650
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.0909: real time    2.0911
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1548: real time    2.1833

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1899698E-04  (-0.3483514E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.4909784 magnetization 

  free energy =  -0.143956098560E+04  energy without entropy=  -0.143948855238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5594: real time    0.5595
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.77549-17073.86916-17132.53787  -317.48475  -591.49193  -213.22087
  Hartree  2487.87746  2640.40056  2623.31930  -253.39116  -456.50429  -181.11112
  E(xc)   -3986.73661 -3988.61208 -3985.05433     0.37918    -0.29012    -1.90687
  Local    2484.76159  2138.29497  2206.08676   572.73443  1035.64145   401.14559
  n-local -2673.27624 -2673.27624 -2673.27624     0.00000     0.00000     0.00000
  augment  1408.08200  1408.08200  1408.08200     0.00000     0.00000     0.00000
  Kinetic 10494.49155 10480.79195 10487.27255    -3.04138     8.64518    -7.17350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.20722   -43.81947   -41.73931    -0.80368    -3.99973    -2.26678
  in kB     -26.43045   -31.12752   -29.64986    -0.57090    -2.84124    -1.61022
  external pressure =      -29.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -10.30 kB
  Total+kin.    -5.698     -14.225     -10.965      -3.126      -4.276      -1.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.56098560 eV

  energy  without entropy=    -1439.48855238  energy(sigma->0) =    -1439.53684120
 
 d Force = 0.4104986E+00[ 0.274E+00, 0.547E+00]  d Energy = 0.4103245E+00 0.174E-03
 d Force =-0.9210705E+01[-0.113E+02,-0.709E+01]  d Ewald  =-0.9211957E+01 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.560986  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.162298 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5400: real time    0.5915
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4666.92       4566.23

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.2664: real time   15.4961


--------------------------------------- Iteration   3782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0752
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7252: real time    3.7257
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8604: real time    3.8946

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3743681E+00  (-0.3910496E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.4812160 magnetization 

  free energy =  -0.143993533471E+04  energy without entropy=  -0.143986714218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0657
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6008: real time    3.6012
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7427: real time    3.7643

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6066298E-02  (-0.6654433E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.4793389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1354  2.1354  1.8008  1.8008  1.5410  1.3510  1.2271  1.2271  1.0029  0.8448
  0.8448  0.7360  0.7360  0.6388  0.6388  0.6908  0.6908  0.4475  0.4475  0.5295
  0.5295  0.2446  0.2909  0.2909  0.5041  0.5041  0.3332  0.3332  0.4668  0.4041
  0.4041  0.3188  0.3650  0.3650  0.3771

  free energy =  -0.143994140100E+04  energy without entropy=  -0.143987343979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0653
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4255: real time    3.4259
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0070: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5581: real time    3.5877

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2716118E-03  (-0.3574163E-03)
 number of electron     896.0000110 magnetization 
 augmentation part      199.4799334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.1312  2.1312  1.8059  1.8059  1.5772  1.3786  1.2428  1.2428  0.9692  0.8512
  0.8512  0.8100  0.8100  0.6508  0.6508  0.7130  0.7130  0.4236  0.4236  0.4643
  0.4643  0.5327  0.5327  0.2415  0.4935  0.4935  0.2966  0.2966  0.4462  0.3382
  0.3382  0.3796  0.3796  0.3169  0.3698  0.3698

  free energy =  -0.143994167261E+04  energy without entropy=  -0.143987352136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3782(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0667
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1494: real time    2.1498
       DOS:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2140: real time    2.2449

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1847733E-04  (-0.3444251E-04)
 number of electron     896.0000110 magnetization 
 augmentation part      199.4799334 magnetization 

  free energy =  -0.143994169109E+04  energy without entropy=  -0.143987362066E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.87798-17069.59137-17129.97951  -312.83864  -583.57733  -205.85192
  Hartree  2487.17799  2650.22668  2624.43978  -249.06509  -451.81037  -174.79042
  E(xc)   -3986.58346 -3988.16997 -3984.86182     0.37622    -0.34311    -1.97314
  Local    2482.32840  2123.60534  2201.65311   563.67524  1023.80439   386.98045
  n-local -2672.53582 -2672.53582 -2672.53582     0.00000     0.00000     0.00000
  augment  1408.09415  1408.09415  1408.09415     0.00000     0.00000     0.00000
  Kinetic 10493.34206 10479.29048 10486.58746    -2.45963     8.31489    -6.79428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.68613   -44.71199   -42.23413    -0.31190    -3.61153    -2.42932
  in kB     -26.77065   -31.76153   -30.00136    -0.22156    -2.56548    -1.72569
  external pressure =      -29.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -10.74 kB
  Total+kin.    -5.773     -15.092     -11.368      -2.811      -4.041      -1.969


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.94169109 eV

  energy  without entropy=    -1439.87362066  energy(sigma->0) =    -1439.91900095
 
 d Force = 0.3809003E+00[ 0.243E+00, 0.519E+00]  d Energy = 0.3807055E+00 0.195E-03
 d Force =-0.9732353E+01[-0.119E+02,-0.760E+01]  d Ewald  =-0.9733581E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.941691  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.543004 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5482: real time    0.5925
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4670.86       4569.89

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3537: real time   15.5681


--------------------------------------- Iteration   3783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7244: real time    3.7247
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8551: real time    3.8827

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3383689E+00  (-0.3301120E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4752306 magnetization 

  free energy =  -0.144028004154E+04  energy without entropy=  -0.144021464797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0909
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.6235: real time    3.6238
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7619: real time    3.8086

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6142270E-02  (-0.6755828E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4669341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1954  2.1954  1.7797  1.7797  1.7267  1.3904  1.3250  1.3250  0.9950  0.9950
  0.9130  0.8932  0.8932  0.7240  0.7240  0.5765  0.5765  0.6176  0.6176  0.5431
  0.5431  0.4315  0.4315  0.5216  0.2888  0.2888  0.2687  0.2687  0.4678  0.4678
  0.3448  0.3448  0.4081  0.4081  0.4425  0.3297  0.3693  0.3693

  free energy =  -0.144028618381E+04  energy without entropy=  -0.144022084130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0644
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4485: real time    3.4488
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5791: real time    3.6080

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2699074E-03  (-0.3596432E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4682071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.1861  2.1861  1.7914  1.7914  1.7921  1.3996  1.3324  1.3324  1.0776  1.0776
  0.9080  0.8751  0.8751  0.7786  0.7786  0.5841  0.5841  0.6562  0.6562  0.5854
  0.5854  0.4387  0.4387  0.4563  0.4563  0.2687  0.2687  0.3046  0.3046  0.3451
  0.3451  0.4649  0.4512  0.4512  0.4036  0.4036  0.3580  0.3580  0.3460

  free energy =  -0.144028645372E+04  energy without entropy=  -0.144022116138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3783(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0649
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1432: real time    2.1434
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2068: real time    2.2363

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1731099E-04  (-0.3852600E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4682071 magnetization 

  free energy =  -0.144028647103E+04  energy without entropy=  -0.144022104368E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.52722-17065.32404-17126.34529  -307.12283  -575.63627  -198.43370
  Hartree  2486.26928  2659.86222  2626.33056  -243.75786  -447.12647  -168.47695
  E(xc)   -3986.45177 -3987.75899 -3984.71168     0.39780    -0.39809    -2.04068
  Local    2480.61394  2109.10382  2195.39391   552.45567  1011.96216   372.85474
  n-local -2671.79786 -2671.79786 -2671.79786     0.00000     0.00000     0.00000
  augment  1408.08351  1408.08351  1408.08351     0.00000     0.00000     0.00000
  Kinetic 10492.23451 10477.88982 10486.00086    -1.82835     8.06775    -6.43113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.20710   -45.57299   -42.67747     0.14441    -3.13092    -2.52771
  in kB     -27.14073   -32.37315   -30.31629     0.10258    -2.22407    -1.79558
  external pressure =      -29.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -11.18 kB
  Total+kin.    -5.883     -15.941     -11.730      -2.501      -3.764      -2.116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.28647103 eV

  energy  without entropy=    -1440.22104368  energy(sigma->0) =    -1440.26466191
 
 d Force = 0.3451955E+00[ 0.206E+00, 0.484E+00]  d Energy = 0.3447799E+00 0.416E-03
 d Force =-0.1025117E+02[-0.124E+02,-0.812E+01]  d Ewald  =-0.1025238E+02 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.286471  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.887784 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5399: real time    0.5998
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4665.38       4575.52

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3682: real time   15.6473


--------------------------------------- Iteration   3784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6913: real time    3.6917
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8212: real time    3.8474

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2967280E+00  (-0.3616973E-02)
 number of electron     896.0000273 magnetization 
 augmentation part      199.4613642 magnetization 

  free energy =  -0.144058318174E+04  energy without entropy=  -0.144051755212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0684
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6432: real time    3.6435
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.8053

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7187122E-02  (-0.7749267E-02)
 number of electron     896.0000273 magnetization 
 augmentation part      199.4586114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.0744  2.0744  1.8014  1.8014  1.6638  1.4186  1.4186  1.0235  1.0235  0.9689
  0.9689  0.6077  0.6077  0.7062  0.7062  0.7714  0.6546  0.6546  0.4092  0.4092
  0.4667  0.4667  0.5179  0.5179  0.4174  0.4174  0.2690  0.3085  0.3085  0.4182
  0.4182  0.4279  0.3449  0.3449  0.3432  0.3432

  free energy =  -0.144059036887E+04  energy without entropy=  -0.144052477027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0853
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3123: real time    3.3126
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4446: real time    3.4955

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2711682E-03  (-0.4069544E-03)
 number of electron     896.0000273 magnetization 
 augmentation part      199.4584714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.0926  2.0926  1.8304  1.7124  1.7124  1.4607  1.4607  0.9859  0.9859  1.0452
  1.0452  0.7078  0.7078  0.6176  0.6176  0.7765  0.6643  0.6643  0.4042  0.4042
  0.5259  0.5259  0.4376  0.4376  0.5192  0.2676  0.4204  0.4204  0.4343  0.4343
  0.3105  0.3105  0.3439  0.3439  0.3418  0.3953  0.3743

  free energy =  -0.144059064003E+04  energy without entropy=  -0.144052537171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3784(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0667
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2425: real time    2.2429
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3153: real time    2.3370

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2640972E-04  (-0.4300572E-04)
 number of electron     896.0000273 magnetization 
 augmentation part      199.4584714 magnetization 

  free energy =  -0.144059066644E+04  energy without entropy=  -0.144052540119E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5695: real time    0.5697
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.82907-17060.91270-17121.69950  -300.30549  -567.66925  -190.98406
  Hartree  2485.13897  2669.82001  2628.90744  -237.37306  -442.47040  -162.30771
  E(xc)   -3986.33864 -3987.37721 -3984.59887     0.44303    -0.45602    -2.10997
  Local    2479.89759  2094.25586  2187.57922   538.96143  1000.06900   358.89887
  n-local -2671.13495 -2671.13495 -2671.13495     0.00000     0.00000     0.00000
  augment  1408.06602  1408.06602  1408.06602     0.00000     0.00000     0.00000
  Kinetic 10491.22953 10476.61317 10485.50902    -1.14104     7.90287    -6.09303
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.60203   -46.30127   -43.00309     0.58487    -2.62381    -2.59590
  in kB     -27.42127   -32.89049   -30.54760     0.41547    -1.86385    -1.84402
  external pressure =      -30.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -11.54 kB
  Total+kin.    -5.911     -16.695     -12.005      -2.183      -3.490      -2.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.59066644 eV

  energy  without entropy=    -1440.52540119  energy(sigma->0) =    -1440.56891136
 
 d Force = 0.3045940E+00[ 0.165E+00, 0.445E+00]  d Energy = 0.3041954E+00 0.399E-03
 d Force =-0.1075423E+02[-0.129E+02,-0.862E+01]  d Ewald  =-0.1075543E+02 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.590666  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.191979 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5378: real time    0.5853
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4662.42       4574.25

    ORTHCH:  cpu time    0.2517: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3171: real time   15.5612


--------------------------------------- Iteration   3785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6986: real time    3.6990
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8327: real time    3.8580

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2525956E+00  (-0.3862538E-02)
 number of electron     896.0000279 magnetization 
 augmentation part      199.4528750 magnetization 

  free energy =  -0.144084323564E+04  energy without entropy=  -0.144077572512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0683
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6305: real time    3.6308
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7632: real time    3.7947

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7411328E-02  (-0.7990354E-02)
 number of electron     896.0000279 magnetization 
 augmentation part      199.4485065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.1064  2.1064  1.8467  1.7343  1.5524  1.5524  1.5750  1.0985  1.0985  1.0617
  1.0617  0.7334  0.7334  0.7871  0.7339  0.7339  0.5730  0.5730  0.6610  0.6610
  0.4134  0.4134  0.4035  0.4035  0.4680  0.4680  0.4948  0.4948  0.2685  0.3008
  0.3008  0.3907  0.3907  0.3496  0.3496  0.3435  0.4102  0.3991  0.3991

  free energy =  -0.144085064697E+04  energy without entropy=  -0.144078313813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0689
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.2875: real time    3.2879
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4267: real time    3.4524

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2922364E-03  (-0.4048031E-03)
 number of electron     896.0000279 magnetization 
 augmentation part      199.4489476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1115  2.1115  1.8228  1.6252  1.5779  1.5779  1.1684  1.1684  0.9781  0.9781
  0.9543  0.8079  0.6534  0.6534  0.7309  0.7309  0.5232  0.5232  0.5109  0.5109
  0.4048  0.4048  0.2549  0.3381  0.3381  0.5138  0.3997  0.3997  0.3235  0.3235
  0.4182  0.4182  0.4634  0.4274  0.3508

  free energy =  -0.144085093921E+04  energy without entropy=  -0.144078324832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3785(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0669
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1813: real time    2.1815
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2457: real time    2.2765

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3051155E-04  (-0.4472793E-04)
 number of electron     896.0000279 magnetization 
 augmentation part      199.4489476 magnetization 

  free energy =  -0.144085096972E+04  energy without entropy=  -0.144078330061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.87837-17056.20072-17116.13265  -292.37419  -559.65962  -183.51093
  Hartree  2483.73173  2679.94054  2632.09747  -230.32065  -437.73545  -156.10137
  E(xc)   -3986.24681 -3987.02837 -3984.52382     0.50864    -0.51938    -2.17852
  Local    2480.24557  2078.98575  2178.32768   523.63112   987.99509   344.93142
  n-local -2670.62427 -2670.62427 -2670.62427     0.00000     0.00000     0.00000
  augment  1408.03492  1408.03492  1408.03492     0.00000     0.00000     0.00000
  Kinetic 10490.40673 10475.55029 10485.15844    -0.42307     7.84690    -5.77586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.96198   -46.97335   -43.29370     1.02185    -2.07245    -2.63527
  in kB     -27.67696   -33.36790   -30.75404     0.72588    -1.47218    -1.87199
  external pressure =      -30.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -11.86 kB
  Total+kin.    -5.926     -17.406     -12.249      -1.849      -3.202      -2.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.85096972 eV

  energy  without entropy=    -1440.78330061  energy(sigma->0) =    -1440.82841335
 
 d Force = 0.2607951E+00[ 0.121E+00, 0.401E+00]  d Energy = 0.2603033E+00 0.492E-03
 d Force =-0.1122837E+02[-0.134E+02,-0.910E+01]  d Ewald  =-0.1122957E+02 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.850970  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.452282 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5462: real time    0.5884
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4660.03       4572.98

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.2463: real time   15.4643


--------------------------------------- Iteration   3786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0644
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6396: real time    3.6400
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7737: real time    3.7956

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2084126E+00  (-0.3411820E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4452958 magnetization 

  free energy =  -0.144105935179E+04  energy without entropy=  -0.144098711380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6049: real time    3.6053
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7382: real time    3.7689

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6653774E-02  (-0.7244086E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4441678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1027  2.1027  1.9738  1.5900  1.5900  1.5278  1.2240  1.1475  1.1475  1.0768
  1.0768  0.7823  0.7823  0.7083  0.7083  0.7305  0.7305  0.4954  0.4954  0.5728
  0.4920  0.4920  0.4275  0.4275  0.2616  0.3882  0.3882  0.3524  0.3524  0.3229
  0.3229  0.4151  0.4151  0.4239  0.4239  0.3579  0.3758

  free energy =  -0.144106600556E+04  energy without entropy=  -0.144099400414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3540: real time    3.3544
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4956: real time    3.5183

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2595965E-03  (-0.3888196E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4437331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.1033  2.1033  1.9965  1.6791  1.6791  1.3702  1.3702  1.1980  1.1980  1.0631
  1.0631  0.8004  0.8004  0.7030  0.7030  0.7376  0.7376  0.5224  0.5224  0.5711
  0.3886  0.3886  0.5187  0.5187  0.2607  0.3950  0.3950  0.3572  0.3572  0.3180
  0.3180  0.4304  0.4304  0.4119  0.4119  0.3539  0.4477  0.4057

  free energy =  -0.144106626516E+04  energy without entropy=  -0.144099428294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3786(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0665
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.1578: real time    2.1580
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2313: real time    2.2526

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2474549E-04  (-0.4000339E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.4437331 magnetization 

  free energy =  -0.144106628991E+04  energy without entropy=  -0.144099425606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5671: real time    0.5675
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.75779-17051.03612-17109.75983  -283.33639  -551.57622  -176.01163
  Hartree  2481.89422  2690.08187  2635.88497  -222.19466  -433.00441  -149.99458
  E(xc)   -3986.16967 -3986.71623 -3984.47847     0.59627    -0.58440    -2.24126
  Local    2481.97374  2063.32109  2167.84264   506.05729   975.78096   331.11210
  n-local -2670.27591 -2670.27591 -2670.27591     0.00000     0.00000     0.00000
  augment  1408.01653  1408.01653  1408.01653     0.00000     0.00000     0.00000
  Kinetic 10489.78077 10474.73593 10484.94905     0.31301     7.87014    -5.48397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.16959   -47.50432   -43.45249     1.43552    -1.51393    -2.61935
  in kB     -27.82444   -33.74508   -30.86683     1.01973    -1.07544    -1.86068
  external pressure =      -30.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -12.08 kB
  Total+kin.    -5.849     -18.010     -12.392      -1.513      -2.924      -2.481


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.06628991 eV

  energy  without entropy=    -1440.99425606  energy(sigma->0) =    -1441.04227862
 
 d Force = 0.2157593E+00[ 0.760E-01, 0.356E+00]  d Energy = 0.2153202E+00 0.439E-03
 d Force =-0.1165715E+02[-0.138E+02,-0.953E+01]  d Ewald  =-0.1165831E+02 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0879: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.066290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.667602 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5482: real time    0.5919
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4655.81       4572.84

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2275: real time   15.4316


--------------------------------------- Iteration   3787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0673
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6891: real time    3.6894
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8205: real time    3.8483

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1625787E+00  (-0.4270723E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.4438508 magnetization 

  free energy =  -0.144122884389E+04  energy without entropy=  -0.144115091584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0700
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6109: real time    3.6113
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0618: real time    0.0621
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.7792

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7250784E-02  (-0.7819560E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.4382462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.1516  2.0642  1.8587  1.8587  1.4890  1.3647  1.3647  1.0559  0.9763  0.9763
  0.7887  0.7887  0.8510  0.6724  0.6724  0.7187  0.1912  0.4973  0.4973  0.5518
  0.5518  0.4391  0.4391  0.3388  0.3388  0.5022  0.3745  0.3745  0.4193  0.4193
  0.3594  0.3594  0.4124  0.4124  0.4164

  free energy =  -0.144123609467E+04  energy without entropy=  -0.144115844906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0663
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4109: real time    3.4111
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5404: real time    3.5713

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3298353E-03  (-0.4192834E-03)
 number of electron     896.0000080 magnetization 
 augmentation part      199.4391705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1831  2.0684  1.8683  1.8683  1.4963  1.3307  1.3307  1.0733  1.0733  1.0478
  0.7962  0.7962  0.6731  0.6731  0.7864  0.5350  0.5350  0.6723  0.1917  0.4332
  0.4332  0.5713  0.5713  0.3401  0.3401  0.4098  0.4098  0.3612  0.3612  0.3275
  0.4381  0.4381  0.3773  0.4025  0.4025  0.4160

  free energy =  -0.144123642451E+04  energy without entropy=  -0.144115861125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3787(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1366: real time    2.1368
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2085: real time    2.2333

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2135755E-04  (-0.4061706E-04)
 number of electron     896.0000080 magnetization 
 augmentation part      199.4391705 magnetization 

  free energy =  -0.144123644587E+04  energy without entropy=  -0.144115873389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.54325-17045.27509-17102.71108  -273.22012  -543.37561  -168.47494
  Hartree  2479.44140  2700.63419  2640.07489  -213.25614  -428.22025  -143.82581
  E(xc)   -3986.11897 -3986.45278 -3984.47417     0.70313    -0.65128    -2.29805
  Local    2485.29494  2046.66473  2156.38875   486.55366   963.32640   317.21405
  n-local -2670.09072 -2670.09072 -2670.09072     0.00000     0.00000     0.00000
  augment  1407.97940  1407.97940  1407.97940     0.00000     0.00000     0.00000
  Kinetic 10489.35128 10474.18491 10484.85951     1.05480     7.96375    -5.20161
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.31740   -47.98684   -43.60492     1.83533    -0.95699    -2.58636
  in kB     -27.92944   -34.08785   -30.97511     1.30374    -0.67981    -1.83724
  external pressure =      -31.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -12.28 kB
  Total+kin.    -5.748     -18.568     -12.523      -1.172      -2.659      -2.571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.23644587 eV

  energy  without entropy=    -1441.15873389  energy(sigma->0) =    -1441.21054187
 
 d Force = 0.1706459E+00[ 0.314E-01, 0.310E+00]  d Energy = 0.1701560E+00 0.490E-03
 d Force =-0.1202339E+02[-0.141E+02,-0.990E+01]  d Ewald  =-0.1202454E+02 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.236446  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.837758 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5443: real time    0.5943
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4653.28       4575.38

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2946: real time   15.5549


--------------------------------------- Iteration   3788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0643
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7175: real time    3.7177
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8482: real time    3.8725

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1188374E+00  (-0.4110764E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4380297 magnetization 

  free energy =  -0.144135526194E+04  energy without entropy=  -0.144127109527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0696
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6571: real time    3.6574
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8233

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6779281E-02  (-0.7344357E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4360263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1844  2.0127  1.8817  1.8817  1.5173  1.3542  1.3542  1.1102  1.1102  0.8602
  0.8602  0.9099  0.6616  0.6616  0.6891  0.6891  0.5054  0.5054  0.6713  0.6713
  0.5949  0.5949  0.1861  0.4059  0.4059  0.3322  0.3322  0.3995  0.3995  0.4808
  0.3977  0.3977  0.3671  0.3671  0.4241  0.4241  0.3984  0.3984

  free energy =  -0.144136204122E+04  energy without entropy=  -0.144127797060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0719
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3861: real time    3.3865
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5176: real time    3.5535

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2836684E-03  (-0.3831028E-03)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4364784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1879  2.0112  1.8804  1.8804  1.5183  1.3849  1.3849  1.1235  1.1235  0.9627
  0.9627  0.9263  0.5589  0.5589  0.7122  0.7122  0.6442  0.6442  0.7177  0.7177
  0.1582  0.4620  0.4620  0.3920  0.3920  0.3249  0.3249  0.3879  0.3879  0.4961
  0.4961  0.4670  0.4250  0.4250  0.3760  0.3956  0.3956  0.3888  0.3888

  free energy =  -0.144136232489E+04  energy without entropy=  -0.144127815387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3788(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0703
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1495: real time    2.1497
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2139: real time    2.2480

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2039157E-04  (-0.3708086E-04)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4364784 magnetization 

  free energy =  -0.144136234528E+04  energy without entropy=  -0.144127810244E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5707: real time    0.5709
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.30064-17038.79162-17095.12621  -262.07135  -535.00441  -160.88188
  Hartree  2476.72682  2711.25064  2644.92260  -203.48997  -423.40584  -137.55417
  E(xc)   -3986.08774 -3986.23572 -3984.49973     0.82712    -0.71831    -2.34760
  Local    2489.97145  2029.32244  2143.92293   465.14287   950.62388   303.16918
  n-local -2670.11386 -2670.11386 -2670.11386     0.00000     0.00000     0.00000
  augment  1407.94749  1407.94749  1407.94749     0.00000     0.00000     0.00000
  Kinetic 10489.11251 10473.91323 10484.86336     1.79163     8.09494    -4.93380
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.37544   -48.33888   -43.71490     2.20030    -0.40974    -2.54828
  in kB     -27.97067   -34.33792   -31.05324     1.56300    -0.29106    -1.81019
  external pressure =      -31.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -12.41 kB
  Total+kin.    -5.607     -19.018     -12.616      -0.842      -2.410      -2.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.36234528 eV

  energy  without entropy=    -1441.27810244  energy(sigma->0) =    -1441.33426433
 
 d Force = 0.1263604E+00[-0.120E-01, 0.265E+00]  d Energy = 0.1258994E+00 0.461E-03
 d Force =-0.1231009E+02[-0.144E+02,-0.102E+02]  d Ewald  =-0.1231119E+02 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.362345  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.963658 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5465: real time    0.6410
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4649.20       4575.38

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3524: real time   15.6448


--------------------------------------- Iteration   3789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0674
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7238: real time    3.7241
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8539: real time    3.8816

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7546218E-01  (-0.4619161E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4393065 magnetization 

  free energy =  -0.144143778707E+04  energy without entropy=  -0.144134632321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0707
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6472: real time    3.6475
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7762: real time    3.8115

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7504699E-02  (-0.8070559E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4370609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.0169  1.9515  1.9515  1.8205  1.4029  1.4029  1.2953  1.1173  1.1173  0.8143
  0.8143  0.8333  0.6987  0.6987  0.5223  0.5223  0.5891  0.5891  0.1984  0.5863
  0.4597  0.4597  0.4058  0.4058  0.3051  0.3051  0.4065  0.4065  0.4527  0.4527
  0.4658  0.3550  0.3550  0.3960  0.3960  0.3852

  free energy =  -0.144144529177E+04  energy without entropy=  -0.144135378131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4344: real time    3.4347
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5720: real time    3.5975

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3349011E-03  (-0.4191976E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4367357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  1.9719  1.9719  1.9634  1.8210  1.4087  1.4087  1.3026  1.1483  1.1483  0.9066
  0.9066  0.8518  0.7075  0.7075  0.6223  0.6223  0.1921  0.5084  0.5084  0.5867
  0.4528  0.4528  0.4940  0.4940  0.3927  0.3927  0.4618  0.4618  0.4223  0.4223
  0.3402  0.3402  0.3477  0.3477  0.3595  0.3595  0.3788

  free energy =  -0.144144562667E+04  energy without entropy=  -0.144135431173E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3789(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0669
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1343: real time    2.1345
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2058: real time    2.2295

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3095841E-04  (-0.3953403E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4367357 magnetization 

  free energy =  -0.144144565763E+04  energy without entropy=  -0.144135442518E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.08383-17031.48397-17087.14888  -249.95208  -526.40178  -153.20747
  Hartree  2473.61209  2722.13596  2649.92689  -193.02286  -418.42493  -131.24839
  E(xc)   -3986.07466 -3986.06792 -3984.55317     0.96762    -0.78277    -2.38808
  Local    2496.18157  2010.96589  2131.07542   442.04401   937.46127   289.01181
  n-local -2670.30395 -2670.30395 -2670.30395     0.00000     0.00000     0.00000
  augment  1407.91493  1407.91493  1407.91493     0.00000     0.00000     0.00000
  Kinetic 10489.04381 10473.92960 10484.96634     2.50933     8.24391    -4.65516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.34151   -48.54095   -43.75391     2.54602     0.09570    -2.48730
  in kB     -27.94657   -34.48146   -31.08095     1.80858     0.06798    -1.76687
  external pressure =      -31.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -12.47 kB
  Total+kin.    -5.427     -19.341     -12.651      -0.514      -2.197      -2.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.44565763 eV

  energy  without entropy=    -1441.35442518  energy(sigma->0) =    -1441.41524681
 
 d Force = 0.8385609E-01[-0.535E-01, 0.221E+00]  d Energy = 0.8331235E-01 0.544E-03
 d Force =-0.1250044E+02[-0.146E+02,-0.104E+02]  d Ewald  =-0.1250151E+02 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.445658  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.046970 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5222: real time    0.5873
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4646.95       4573.55

    ORTHCH:  cpu time    0.2559: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3417: real time   15.6172


--------------------------------------- Iteration   3790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7158: real time    3.7161
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8449: real time    3.8753

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3460755E-01  (-0.4763967E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.4418465 magnetization 

  free energy =  -0.144148023422E+04  energy without entropy=  -0.144138136524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0709
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6615: real time    3.6618
       DOS:  cpu time    0.0017: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8287

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7731194E-02  (-0.8279685E-02)
 number of electron     895.9999998 magnetization 
 augmentation part      199.4377780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.0075  2.0075  1.9152  1.8571  1.4290  1.4290  1.3260  1.2793  1.2793  1.0750
  1.0750  0.8401  0.6935  0.6935  0.5104  0.5104  0.6591  0.6591  0.6276  0.2034
  0.4590  0.4590  0.5098  0.5098  0.4153  0.4153  0.2582  0.4718  0.4718  0.4589
  0.4589  0.4063  0.4063  0.3801  0.3801  0.3356  0.3481  0.3481  0.3841

  free energy =  -0.144148796541E+04  energy without entropy=  -0.144138906752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0856
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3623: real time    3.3629
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4935: real time    3.5460

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3247075E-03  (-0.4365648E-03)
 number of electron     895.9999998 magnetization 
 augmentation part      199.4392798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7471
  1.9879  1.9879  1.9310  1.4013  1.4013  1.2809  1.2809  0.9978  0.9586  0.8940
  0.8940  0.7301  0.7301  0.5541  0.5541  0.5951  0.5951  0.2215  0.5902  0.4975
  0.4975  0.4307  0.4307  0.5185  0.5185  0.3630  0.3630  0.3348  0.3348  0.3883
  0.3883  0.3390  0.3390  0.4090  0.4090

  free energy =  -0.144148829012E+04  energy without entropy=  -0.144138937886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3790(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0674
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.1774: real time    2.1777
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2416: real time    2.2724

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3023593E-04  (-0.4523232E-04)
 number of electron     895.9999998 magnetization 
 augmentation part      199.4392798 magnetization 

  free energy =  -0.144148832036E+04  energy without entropy=  -0.144138937745E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5676: real time    0.5678
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0664: real time    0.0664
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17277.93421-17023.27948-17078.92328  -236.93860  -517.50261  -145.42481
  Hartree  2470.01343  2733.13622  2655.29559  -181.86237  -413.39947  -125.04336
  E(xc)   -3986.07453 -3985.94892 -3984.63087     1.12071    -0.84356    -2.41879
  Local    2504.02840  1991.64393  2117.73739   417.33434   923.93060   274.83836
  n-local -2670.62840 -2670.62840 -2670.62840     0.00000     0.00000     0.00000
  augment  1407.88763  1407.88763  1407.88763     0.00000     0.00000     0.00000
  Kinetic 10489.11229 10474.22884 10485.13952     3.19602     8.38668    -4.36599
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.22687   -48.59165   -43.75390     2.85009     0.57164    -2.41459
  in kB     -27.86513   -34.51748   -31.08094     2.02459     0.40607    -1.71523
  external pressure =      -31.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -12.47 kB
  Total+kin.    -5.220     -19.533     -12.650      -0.206      -2.009      -2.773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.48832036 eV

  energy  without entropy=    -1441.38937745  energy(sigma->0) =    -1441.45533939
 
 d Force = 0.4321641E-01[-0.935E-01, 0.180E+00]  d Energy = 0.4266273E-01 0.554E-03
 d Force =-0.1257862E+02[-0.147E+02,-0.105E+02]  d Ewald  =-0.1257962E+02 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0880: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.488320  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.089633 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5375: real time    0.5809
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4644.84       4572.98

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3626: real time   15.6115


--------------------------------------- Iteration   3791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0652
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6723: real time    3.6728
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8053: real time    3.8296

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3023505E-02  (-0.4325611E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.4446483 magnetization 

  free energy =  -0.144148526661E+04  energy without entropy=  -0.144137776862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0660
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6234: real time    3.6238
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0626
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    3.7877

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6829332E-02  (-0.7399906E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.4432155 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7451
  2.0431  2.0431  1.9191  1.4160  1.4160  1.3712  1.3712  0.9952  0.9952  1.0276
  0.7905  0.7905  0.7033  0.7033  0.4788  0.4788  0.7278  0.5276  0.5276  0.2256
  0.4536  0.4536  0.3859  0.3859  0.4867  0.4867  0.3268  0.3268  0.4797  0.4797
  0.4827  0.3344  0.3344  0.3969  0.3969  0.4230  0.3817

  free energy =  -0.144149209595E+04  energy without entropy=  -0.144138469011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3766: real time    3.3769
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0630: real time    0.0631
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5194: real time    3.5419

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2910727E-03  (-0.3648543E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.4432234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  2.0558  2.0558  1.9117  1.4375  1.4375  1.3919  1.3919  1.0204  0.9531  0.9531
  0.8589  0.8589  0.7617  0.7145  0.7145  0.4917  0.4917  0.5213  0.5213  0.5363
  0.5363  0.2224  0.4508  0.4508  0.3888  0.3888  0.4680  0.4680  0.4688  0.4688
  0.3352  0.3352  0.4412  0.3379  0.3379  0.3880  0.3880  0.3730

  free energy =  -0.144149238702E+04  energy without entropy=  -0.144138499636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3791(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0684
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.0894: real time    2.0896
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1624: real time    2.1856

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2826199E-04  (-0.3802998E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.4432234 magnetization 

  free energy =  -0.144149241528E+04  energy without entropy=  -0.144138509298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5701: real time    0.5703
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.88033-17014.13992-17070.58548  -223.11833  -508.24246  -137.50778
  Hartree  2466.03271  2744.50675  2660.88048  -170.08734  -408.20553  -118.72594
  E(xc)   -3986.08076 -3985.87167 -3984.72634     1.28082    -0.89805    -2.43698
  Local    2513.48037  1971.13837  2104.24643   391.16630   909.87570   260.40375
  n-local -2671.03144 -2671.03144 -2671.03144     0.00000     0.00000     0.00000
  augment  1407.88188  1407.88188  1407.88188     0.00000     0.00000     0.00000
  Kinetic 10489.27936 10474.74953 10485.35821     3.84056     8.49873    -4.06273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.94969   -48.39798   -43.60775     3.08202     1.02840    -2.32969
  in kB     -27.66823   -34.37990   -30.97712     2.18934     0.73053    -1.65491
  external pressure =      -31.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -12.33 kB
  Total+kin.    -4.930     -19.524     -12.538       0.059      -1.838      -2.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.49241528 eV

  energy  without entropy=    -1441.38509298  energy(sigma->0) =    -1441.45664118
 
 d Force = 0.4480483E-02[-0.132E+00, 0.141E+00]  d Energy = 0.4094925E-02 0.386E-03
 d Force =-0.1253015E+02[-0.146E+02,-0.105E+02]  d Ewald  =-0.1253111E+02 0.955E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.492415  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.093728 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5381: real time    0.5853
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4643.16       4576.22

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2370: real time   15.4429


--------------------------------------- Iteration   3792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0674
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7205: real time    3.7208
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.8777

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3951139E-01  (-0.4865862E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4525552 magnetization 

  free energy =  -0.144145287563E+04  energy without entropy=  -0.144133638423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0732
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6921: real time    3.6924
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.8628

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7555704E-02  (-0.8128808E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4511799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7456
  2.0202  2.0202  1.9480  1.3382  1.3382  1.2033  1.0802  1.0802  0.8500  0.8500
  0.9223  0.9223  0.7885  0.7885  0.4480  0.4480  0.5427  0.5427  0.5725  0.5725
  0.2140  0.4955  0.4955  0.4085  0.4085  0.3398  0.3398  0.4534  0.4534  0.3605
  0.3605  0.3312  0.3559  0.4013  0.4013

  free energy =  -0.144146043134E+04  energy without entropy=  -0.144134385807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3960: real time    3.3963
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5256: real time    3.5558

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3192206E-03  (-0.4336653E-03)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4494347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7464
  2.0297  2.0297  1.9660  1.3674  1.3674  1.1196  1.0863  1.0863  1.0141  1.0141
  0.9142  0.9142  0.7851  0.7851  0.4340  0.4340  0.5677  0.5677  0.2144  0.5444
  0.5444  0.4843  0.4843  0.3962  0.3962  0.4441  0.4441  0.4628  0.4628  0.3520
  0.3520  0.3323  0.3323  0.3630  0.3630  0.4149

  free energy =  -0.144146075056E+04  energy without entropy=  -0.144134427225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3792(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0683
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2360: real time    2.2363
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3093: real time    2.3330

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.8910487E-05  (-0.4884613E-04)
 number of electron     895.9999849 magnetization 
 augmentation part      199.4494347 magnetization 

  free energy =  -0.144146075947E+04  energy without entropy=  -0.144134413249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.93636-17004.06515-17062.26356  -208.58690  -498.55970  -129.43442
  Hartree  2461.34870  2755.87822  2666.56620  -157.82360  -402.83848  -112.31281
  E(xc)   -3986.09614 -3985.84231 -3984.83979     1.44873    -0.94581    -2.43942
  Local    2524.75960  1949.68592  2090.72435   363.79432   895.23771   245.70416
  n-local -2671.47589 -2671.47589 -2671.47589     0.00000     0.00000     0.00000
  augment  1407.86693  1407.86693  1407.86693     0.00000     0.00000     0.00000
  Kinetic 10489.52455 10475.48647 10485.61599     4.42670     8.56773    -3.74707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.64008   -48.09728   -43.43725     3.25925     1.46146    -2.22956
  in kB     -27.44830   -34.16630   -30.85600     2.31524     1.03816    -1.58379
  external pressure =      -30.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -12.15 kB
  Total+kin.    -4.653     -19.409     -12.402       0.291      -1.685      -2.810


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.46075947 eV

  energy  without entropy=    -1441.34413249  energy(sigma->0) =    -1441.42188381
 
 d Force =-0.3145856E-01[-0.166E+00, 0.104E+00]  d Energy =-0.3165581E-01 0.197E-03
 d Force =-0.1233977E+02[-0.144E+02,-0.103E+02]  d Ewald  =-0.1234068E+02 0.905E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.460759  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.062072 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5344: real time    0.5836
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4641.89       4579.31

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4814: real time   15.7116


--------------------------------------- Iteration   3793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0639
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7193: real time    3.7197
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.8739

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7365313E-01  (-0.5423408E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.4569572 magnetization 

  free energy =  -0.144138709742E+04  energy without entropy=  -0.144126044563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0704
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6175: real time    3.6178
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7489: real time    3.7831

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8416761E-02  (-0.8990364E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.4560116 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  2.0697  2.0697  1.8608  1.4238  1.4238  1.1877  1.1877  1.1694  1.1321  0.9155
  0.9155  0.9507  0.7998  0.7998  0.6960  0.6960  0.4295  0.4295  0.5322  0.5322
  0.4888  0.4888  0.3924  0.3924  0.2772  0.4587  0.4587  0.4836  0.4836  0.3311
  0.3311  0.3391  0.3391  0.3819  0.3819  0.4605  0.4075  0.4075

  free energy =  -0.144139551418E+04  energy without entropy=  -0.144126893618E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0691
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4610: real time    3.4613
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5925: real time    3.6264

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3855873E-03  (-0.4737623E-03)
 number of electron     895.9999874 magnetization 
 augmentation part      199.4556577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.0638  2.0638  1.8548  1.4405  1.4405  1.2339  1.2339  1.1971  1.1971  0.9939
  0.9939  0.8608  0.8608  0.7857  0.7857  0.8585  0.5429  0.5429  0.4493  0.4493
  0.4949  0.4949  0.5157  0.5157  0.4623  0.4623  0.3851  0.3851  0.3125  0.3125
  0.4540  0.4540  0.3130  0.3660  0.3660  0.3364  0.3956  0.3956  0.3666

  free energy =  -0.144139589977E+04  energy without entropy=  -0.144126936339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3793(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0689
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2592: real time    2.2595
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3236: real time    2.3563

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3031670E-04  (-0.5167514E-04)
 number of electron     895.9999874 magnetization 
 augmentation part      199.4556577 magnetization 

  free energy =  -0.144139593009E+04  energy without entropy=  -0.144126941927E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.09448-16993.09675-17054.07597  -193.44208  -488.39971  -121.18743
  Hartree  2456.21172  2767.11760  2672.42611  -145.12968  -397.18295  -105.77961
  E(xc)   -3986.12654 -3985.86448 -3984.97637     1.62180    -0.99085    -2.42369
  Local    2537.59623  1927.52725  2077.22312   335.38271   879.83404   230.71290
  n-local -2671.93798 -2671.93798 -2671.93798     0.00000     0.00000     0.00000
  augment  1407.83442  1407.83442  1407.83442     0.00000     0.00000     0.00000
  Kinetic 10489.79133 10476.37232 10485.90559     4.91770     8.61929    -3.40557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.35678   -47.67910   -43.23257     3.35044     1.87981    -2.08339
  in kB     -27.24705   -33.86924   -30.71061     2.38001     1.33534    -1.47995
  external pressure =      -30.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -11.95 kB
  Total+kin.    -4.433     -19.178     -12.234       0.467      -1.541      -2.767


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.39593009 eV

  energy  without entropy=    -1441.26941927  energy(sigma->0) =    -1441.35375982
 
 d Force =-0.6449830E-01[-0.199E+00, 0.700E-01]  d Energy =-0.6482938E-01 0.331E-03
 d Force =-0.1199685E+02[-0.140E+02,-0.999E+01]  d Ewald  =-0.1199772E+02 0.872E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.395930  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.997243 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5416: real time    0.5980
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4639.36       4578.47

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5258: real time   15.7916


--------------------------------------- Iteration   3794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0686
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7818: real time    3.7821
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9118: real time    3.9404

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1047850E+00  (-0.6480693E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.4621631 magnetization 

  free energy =  -0.144129111475E+04  energy without entropy=  -0.144115481918E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0762
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6224: real time    3.6227
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7533: real time    3.7938

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9400129E-02  (-0.1002606E-01)
 number of electron     895.9999911 magnetization 
 augmentation part      199.4596824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.1086  1.9867  1.9867  1.5367  1.3152  1.3152  1.1906  1.1906  1.0603  0.8748
  0.8748  0.9028  0.6884  0.6884  0.7107  0.7107  0.4449  0.4449  0.5079  0.5079
  0.5290  0.5290  0.4051  0.4051  0.2643  0.3364  0.3364  0.4269  0.4269  0.4121
  0.4121  0.3805  0.3805  0.3575  0.3575  0.4234

  free energy =  -0.144130051488E+04  energy without entropy=  -0.144116423168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0684
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3689: real time    3.3693
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5008: real time    3.5326

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3993459E-03  (-0.5822312E-03)
 number of electron     895.9999911 magnetization 
 augmentation part      199.4607180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.0940  1.9862  1.9862  1.5400  1.3037  1.3037  1.2057  1.2057  1.1053  0.8883
  0.8883  0.8746  0.7067  0.7067  0.7627  0.7627  0.4581  0.4581  0.5561  0.5561
  0.4118  0.4118  0.5426  0.2817  0.2817  0.4685  0.4685  0.3026  0.3577  0.3577
  0.3896  0.3896  0.4068  0.4068  0.3809  0.3944  0.3944

  free energy =  -0.144130091422E+04  energy without entropy=  -0.144116461669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3794(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3709: real time    2.3711
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4331: real time    2.4664

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3424371E-04  (-0.6566518E-04)
 number of electron     895.9999911 magnetization 
 augmentation part      199.4607180 magnetization 

  free energy =  -0.144130094847E+04  energy without entropy=  -0.144116466307E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.32530-16981.31740-17046.13139  -177.78463  -477.71691  -112.75785
  Hartree  2450.79307  2778.55847  2677.74109  -131.96864  -391.20031   -99.33619
  E(xc)   -3986.17275 -3985.93782 -3985.13787     1.79598    -1.03296    -2.39019
  Local    2551.72476  1904.37337  2064.51001   305.98065   863.56569   215.61559
  n-local -2672.40973 -2672.40973 -2672.40973     0.00000     0.00000     0.00000
  augment  1407.77594  1407.77594  1407.77594     0.00000     0.00000     0.00000
  Kinetic 10490.06667 10477.33945 10486.24053     5.30058     8.66535    -3.02519
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.17882   -47.24920   -43.04288     3.32394     2.28086    -1.89383
  in kB     -27.12064   -33.56385   -30.57586     2.36119     1.62023    -1.34530
  external pressure =      -30.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.77 kB
  Total+kin.    -4.327     -18.904     -12.069       0.561      -1.406      -2.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.30094847 eV

  energy  without entropy=    -1441.16466307  energy(sigma->0) =    -1441.25552000
 
 d Force =-0.9485089E-01[-0.229E+00, 0.391E-01]  d Energy =-0.9498162E-01 0.131E-03
 d Force =-0.1149205E+02[-0.135E+02,-0.951E+01]  d Ewald  =-0.1149290E+02 0.851E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.300948  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.902261 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5395: real time    0.5873
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4639.50       4580.16

    ORTHCH:  cpu time    0.2522: real time    0.2523
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5635: real time   15.8141


--------------------------------------- Iteration   3795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7218: real time    3.7221
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8545: real time    3.8812

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1309195E+00  (-0.5705085E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.4690908 magnetization 

  free energy =  -0.144116999472E+04  energy without entropy=  -0.144102510789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0696
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6117: real time    3.6121
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7467: real time    3.7797

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8210806E-02  (-0.8941638E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.4682819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  2.1773  1.9403  1.9403  1.6939  1.3276  1.3276  1.2202  1.2202  1.0145  1.0145
  0.8854  0.8854  0.6960  0.6960  0.7447  0.7447  0.7683  0.4685  0.4685  0.3919
  0.3919  0.5958  0.5958  0.2669  0.3870  0.3870  0.5285  0.5285  0.2964  0.3243
  0.3555  0.3555  0.4036  0.4036  0.4272  0.4272  0.4482  0.4482  0.4246

  free energy =  -0.144117820552E+04  energy without entropy=  -0.144103335123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0721
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3338: real time    3.3342
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4682: real time    3.5058

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3341012E-03  (-0.5182193E-03)
 number of electron     895.9999960 magnetization 
 augmentation part      199.4691288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.0607  2.0607  1.6228  1.5603  1.5603  1.2542  1.2542  1.1431  1.0971  1.0971
  0.8246  0.8246  0.6874  0.6874  0.7189  0.6402  0.6402  0.3905  0.3905  0.5326
  0.5326  0.4921  0.4921  0.3005  0.3005  0.3025  0.3025  0.4005  0.4005  0.3590
  0.4533  0.4367  0.4367  0.4096  0.4096

  free energy =  -0.144117853962E+04  energy without entropy=  -0.144103374417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3795(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0772
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2482: real time    2.2487
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3134: real time    2.3517

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3535902E-04  (-0.6336338E-04)
 number of electron     895.9999960 magnetization 
 augmentation part      199.4691288 magnetization 

  free energy =  -0.144117857498E+04  energy without entropy=  -0.144103394037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0631: real time    0.0631
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17313.57390-16968.85051-17038.52933  -161.71307  -466.47731  -104.14966
  Hartree  2444.83288  2789.57561  2683.21570  -118.84965  -384.88493   -92.77175
  E(xc)   -3986.20777 -3986.03692 -3985.30033     1.96688    -1.07487    -2.33842
  Local    2567.43753  1881.02867  2051.99744   276.26592   846.38716   200.20091
  n-local -2672.83133 -2672.83133 -2672.83133     0.00000     0.00000     0.00000
  augment  1407.73243  1407.73243  1407.73243     0.00000     0.00000     0.00000
  Kinetic 10490.37025 10478.37272 10486.60757     5.55381     8.72648    -2.62431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.87139   -46.64082   -42.73933     3.22388     2.67653    -1.68324
  in kB     -26.90225   -33.13169   -30.36024     2.29011     1.90129    -1.19571
  external pressure =      -30.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -11.48 kB
  Total+kin.    -4.169     -18.469     -11.816       0.605      -1.268      -2.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.17857498 eV

  energy  without entropy=    -1441.03394037  energy(sigma->0) =    -1441.13036345
 
 d Force =-0.1220505E+00[-0.255E+00, 0.113E-01]  d Energy =-0.1223735E+00 0.323E-03
 d Force =-0.1081938E+02[-0.128E+02,-0.887E+01]  d Ewald  =-0.1082021E+02 0.835E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.178575  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.779888 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5347: real time    0.6034
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4637.11       4582.69

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3439: real time   15.6071


--------------------------------------- Iteration   3796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0651
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.7661: real time    3.7666
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8983: real time    3.9222

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1551477E+00  (-0.6225649E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4794357 magnetization 

  free energy =  -0.144102339197E+04  energy without entropy=  -0.144087292453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0672
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6339: real time    3.6344
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7746: real time    3.7972

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8667171E-02  (-0.9312361E-02)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4761221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.0616  2.0616  1.7773  1.5132  1.5132  1.4489  1.1765  1.1765  1.2083  1.0533
  1.0533  0.8706  0.8706  0.7465  0.7465  0.6648  0.6648  0.6195  0.6195  0.3966
  0.3966  0.4623  0.4623  0.3092  0.3092  0.4028  0.4028  0.3108  0.3108  0.4089
  0.4089  0.4594  0.4594  0.4321  0.4321  0.3670  0.3670

  free energy =  -0.144103205914E+04  energy without entropy=  -0.144088172610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0669
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4841: real time    3.4845
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6165: real time    3.6473

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3606432E-03  (-0.5300947E-03)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4769979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.0836  2.0836  1.8738  1.6070  1.3929  1.3929  1.1825  1.1825  1.2096  1.0566
  1.0566  0.9434  0.9434  0.6657  0.6657  0.6739  0.6739  0.7379  0.7379  0.3966
  0.3966  0.4691  0.4691  0.2983  0.2983  0.4335  0.4335  0.5105  0.4028  0.4028
  0.3113  0.3113  0.3476  0.3950  0.3950  0.4511  0.4280  0.4280

  free energy =  -0.144103241979E+04  energy without entropy=  -0.144088182459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3796(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0654
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1588: real time    2.1590
       DOS:  cpu time    0.0020: real time    0.4308
    --------------------------------------------
      LOOP:  cpu time    2.2227: real time    2.6802

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2729706E-04  (-0.5602561E-04)
 number of electron     896.0000028 magnetization 
 augmentation part      199.4769979 magnetization 

  free energy =  -0.144103244708E+04  energy without entropy=  -0.144088195897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5593: real time    0.5597
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0634: real time    0.5530
    FORHAR:  cpu time    0.0392: real time    0.0393
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.76037-16955.85530-17031.36127  -145.32519  -454.65901   -95.38030
  Hartree  2438.66745  2800.56063  2688.28824  -105.58708  -378.26987   -86.32801
  E(xc)   -3986.24216 -3986.15650 -3985.46220     2.13333    -1.11206    -2.26641
  Local    2584.26278  1857.33864  2040.41530   246.12779   828.35950   184.75320
  n-local -2673.24492 -2673.24492 -2673.24492     0.00000     0.00000     0.00000
  augment  1407.71344  1407.71344  1407.71344     0.00000     0.00000     0.00000
  Kinetic 10490.70190 10479.37421 10487.02185     5.66828     8.79654    -2.19404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.53336   -45.90127   -42.26103     3.01713     3.11509    -1.41556
  in kB     -26.66213   -32.60635   -30.02047     2.14325     2.21283    -1.00556
  external pressure =      -29.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -11.12 kB
  Total+kin.    -4.030     -17.905     -11.432       0.571      -1.090      -2.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.03244708 eV

  energy  without entropy=    -1440.88195897  energy(sigma->0) =    -1440.98228438
 
 d Force =-0.1457310E+00[-0.279E+00,-0.129E-01]  d Energy =-0.1461279E+00 0.397E-03
 d Force =-0.9976066E+01[-0.119E+02,-0.805E+01]  d Ewald  =-0.9976890E+01 0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.032447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.633760 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5402: real time    0.6355
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4639.78       4585.50

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4792: real time   16.6556


--------------------------------------- Iteration   3797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0646
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.7229: real time    3.7233
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8568: real time    3.8798

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1746715E+00  (-0.6417370E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.4883757 magnetization 

  free energy =  -0.144085774831E+04  energy without entropy=  -0.144070454688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0688
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6200: real time    3.6204
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.7854

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8348949E-02  (-0.8941700E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.4852612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  1.9932  1.9932  1.9957  1.6472  1.4171  1.4171  1.0766  1.0766  1.0123  1.0123
  0.8255  0.8255  0.7399  0.7399  0.6059  0.6059  0.5822  0.5822  0.4604  0.4604
  0.4106  0.4106  0.2571  0.2571  0.5207  0.3263  0.3263  0.3991  0.3991  0.3614
  0.3614  0.4276  0.4276  0.3984  0.4425

  free energy =  -0.144086609726E+04  energy without entropy=  -0.144071293373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0641
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3962: real time    3.3965
       DOS:  cpu time    0.0021: real time    0.0083
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5250: real time    3.5604

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3398683E-03  (-0.5168232E-03)
 number of electron     896.0000038 magnetization 
 augmentation part      199.4864521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  2.0142  2.0142  1.9977  1.5683  1.4061  1.4061  1.0841  1.0841  1.0652  1.0652
  0.8661  0.8661  0.7458  0.7458  0.6198  0.6198  0.5836  0.5836  0.4604  0.4604
  0.5331  0.3960  0.3960  0.4202  0.4202  0.2571  0.2983  0.2983  0.3712  0.3712
  0.3373  0.3373  0.4173  0.4173  0.3992  0.4348

  free energy =  -0.144086643713E+04  energy without entropy=  -0.144071347564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3797(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0677
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2032: real time    2.2035
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2673: real time    2.2984

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4060080E-04  (-0.5743243E-04)
 number of electron     896.0000038 magnetization 
 augmentation part      199.4864521 magnetization 

  free energy =  -0.144086647773E+04  energy without entropy=  -0.144071350583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.77409-16942.52308-17024.71421  -128.71508  -442.25406   -86.48343
  Hartree  2432.05952  2810.96077  2693.14343   -92.19502  -371.09929   -80.07348
  E(xc)   -3986.27617 -3986.29945 -3985.62240     2.29070    -1.15318    -2.17939
  Local    2602.24196  1833.91221  2029.53601   215.69969   809.12931   169.36237
  n-local -2673.60225 -2673.60225 -2673.60225     0.00000     0.00000     0.00000
  augment  1407.69903  1407.69903  1407.69903     0.00000     0.00000     0.00000
  Kinetic 10491.07251 10480.32326 10487.43262     5.65567     8.90835    -1.73749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.21097   -45.16099   -41.75925     2.73596     3.53114    -1.11143
  in kB     -26.43312   -32.08048   -29.66403     1.94351     2.50837    -0.78951
  external pressure =      -29.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -10.76 kB
  Total+kin.    -3.941     -17.305     -11.024       0.481      -0.914      -2.133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.86647773 eV

  energy  without entropy=    -1440.71350583  energy(sigma->0) =    -1440.81548710
 
 d Force =-0.1654770E+00[-0.298E+00,-0.334E-01]  d Energy =-0.1659694E+00 0.492E-03
 d Force =-0.8964789E+01[-0.109E+02,-0.707E+01]  d Ewald  =-0.8965614E+01 0.825E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.866478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.467790 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5349: real time    0.5773
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4639.92       4584.94

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3810: real time   15.5966


--------------------------------------- Iteration   3798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0661
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6934: real time    3.6938
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8301: real time    3.8519

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1890413E+00  (-0.4971047E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.4956614 magnetization 

  free energy =  -0.144067739582E+04  energy without entropy=  -0.144052555067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0708
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6142: real time    3.6146
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0605: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7821

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7439696E-02  (-0.8041504E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.4950039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.1007  2.0086  1.9505  1.5116  1.5116  1.3233  1.3233  1.1853  1.1853  0.9654
  0.8793  0.8793  0.7507  0.7507  0.6979  0.6979  0.6324  0.6324  0.4664  0.4664
  0.5016  0.5016  0.4003  0.4003  0.5237  0.2597  0.2597  0.3024  0.3024  0.3563
  0.3563  0.4013  0.4013  0.3561  0.4356  0.4356  0.3998  0.4156

  free energy =  -0.144068483552E+04  energy without entropy=  -0.144053302714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0758
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3642: real time    3.3648
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5061: real time    3.5358

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3224146E-03  (-0.4565250E-03)
 number of electron     895.9999992 magnetization 
 augmentation part      199.4948035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.1290  2.0159  1.8826  1.5276  1.5276  1.3582  1.3582  1.2107  1.2107  0.9810
  0.8598  0.8598  0.8016  0.8016  0.7613  0.7613  0.6156  0.6156  0.4666  0.4666
  0.5397  0.5397  0.3901  0.3901  0.2420  0.2420  0.5118  0.4321  0.4321  0.3065
  0.3065  0.3640  0.3640  0.4358  0.4358  0.3530  0.3971  0.4317  0.4317

  free energy =  -0.144068515793E+04  energy without entropy=  -0.144053334925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3798(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0676
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1490: real time    2.1493
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2132: real time    2.2441

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2078130E-04  (-0.5145326E-04)
 number of electron     895.9999992 magnetization 
 augmentation part      199.4948035 magnetization 

  free energy =  -0.144068517871E+04  energy without entropy=  -0.144053343104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0406: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17346.47347-16929.07228-17018.67032  -111.97295  -429.26522   -77.50793
  Hartree  2425.41939  2820.67800  2697.67215   -79.02527  -363.54134   -73.70581
  E(xc)   -3986.30677 -3986.45447 -3985.78124     2.43746    -1.18789    -2.07083
  Local    2620.83425  1811.14571  2019.55778   185.43955   788.94255   153.79002
  n-local -2673.89854 -2673.89854 -2673.89854     0.00000     0.00000     0.00000
  augment  1407.68962  1407.68962  1407.68962     0.00000     0.00000     0.00000
  Kinetic 10491.48788 10481.17253 10487.87597     5.52816     9.01640    -1.29463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.87911   -44.37090   -41.18605     2.40695     3.96451    -0.78918
  in kB     -26.19738   -31.51923   -29.25685     1.70979     2.81622    -0.56060
  external pressure =      -28.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -10.36 kB
  Total+kin.    -3.883     -16.636     -10.559       0.350      -0.710      -1.873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.68517871 eV

  energy  without entropy=    -1440.53343104  energy(sigma->0) =    -1440.63459616
 
 d Force =-0.1809832E+00[-0.312E+00,-0.495E-01]  d Energy =-0.1812990E+00 0.316E-03
 d Force =-0.7794468E+01[-0.967E+01,-0.592E+01]  d Ewald  =-0.7795282E+01 0.814E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.685179  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.286491 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5502: real time    0.6213
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4640.77       4588.03

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2701: real time   15.5198


--------------------------------------- Iteration   3799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7161: real time    3.7165
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8482: real time    3.8723

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2009353E+00  (-0.4838595E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.5047303 magnetization 

  free energy =  -0.144048422263E+04  energy without entropy=  -0.144033693175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5995: real time    3.5999
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7329: real time    3.7649

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7821303E-02  (-0.8444814E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.5039077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.0816  1.8981  1.8981  1.7184  1.2981  1.2981  1.2313  1.2313  1.0090  0.8556
  0.8556  0.9228  0.6762  0.6762  0.7800  0.7327  0.4483  0.4483  0.2103  0.5429
  0.5429  0.5023  0.5023  0.2432  0.2893  0.2893  0.4310  0.4310  0.4362  0.4362
  0.3438  0.3438  0.4206  0.4206  0.3937  0.3937

  free energy =  -0.144049204393E+04  energy without entropy=  -0.144034498235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0648
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.3653: real time    3.3656
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4988: real time    3.5276

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3574760E-03  (-0.4411508E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.5036741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.0465  1.9264  1.9264  1.7656  1.3507  1.3507  1.2379  1.2379  1.0276  0.8872
  0.8872  0.8948  0.7574  0.7574  0.6635  0.6635  0.4684  0.4684  0.6062  0.6062
  0.4952  0.4952  0.2092  0.5214  0.5214  0.2365  0.4089  0.4089  0.2949  0.2949
  0.4193  0.4193  0.4006  0.4006  0.3535  0.3535  0.3709

  free energy =  -0.144049240141E+04  energy without entropy=  -0.144034519560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3799(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0890
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.1461: real time    2.1463
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2107: real time    2.2624

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3678679E-04  (-0.4633199E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.5036741 magnetization 

  free energy =  -0.144049243820E+04  energy without entropy=  -0.144034521937E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5605: real time    0.5606
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.68535-16915.73721-17013.31047   -95.18702  -415.70596   -68.51720
  Hartree  2418.50727  2829.69162  2701.45684   -66.03559  -355.55942   -67.74026
  E(xc)   -3986.33189 -3986.61713 -3985.93204     2.56913    -1.21976    -1.94365
  Local    2640.06638  1789.20688  2010.94826   155.39688   767.73631   138.66444
  n-local -2674.12424 -2674.12424 -2674.12424     0.00000     0.00000     0.00000
  augment  1407.69559  1407.69559  1407.69559     0.00000     0.00000     0.00000
  Kinetic 10491.95859 10481.89965 10488.30788     5.31550     9.11669    -0.87663
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.54511   -43.61630   -40.58966     2.05890     4.36786    -0.41330
  in kB     -25.96012   -30.98320   -28.83319     1.46255     3.10275    -0.29359
  external pressure =      -28.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -9.96 kB
  Total+kin.    -3.858     -15.961     -10.072       0.196      -0.505      -1.561


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.49243820 eV

  energy  without entropy=    -1440.34521937  energy(sigma->0) =    -1440.44336525
 
 d Force =-0.1923876E+00[-0.323E+00,-0.615E-01]  d Energy =-0.1927405E+00 0.353E-03
 d Force =-0.6482333E+01[-0.833E+01,-0.463E+01]  d Ewald  =-0.6483114E+01 0.781E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.492438  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.093751 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5298: real time    0.5756
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4640.06       4589.30

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2506: real time   15.4914


--------------------------------------- Iteration   3800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.6824: real time    3.6828
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8134: real time    3.8405

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2091028E+00  (-0.5337602E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.5135477 magnetization 

  free energy =  -0.144028329864E+04  energy without entropy=  -0.144014323993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0688
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6096: real time    3.6100
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7759

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8579907E-02  (-0.9214806E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.5143416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.0551  1.9497  1.9497  1.8435  1.4123  1.4123  1.2782  1.2782  0.9598  0.9598
  0.9656  0.9656  0.8270  0.8270  0.6785  0.6785  0.7051  0.5324  0.5324  0.1946
  0.4563  0.4563  0.5627  0.5627  0.3857  0.3857  0.2691  0.2691  0.5327  0.5327
  0.3486  0.3486  0.3422  0.3422  0.4290  0.4290  0.4169  0.4169  0.4308

  free energy =  -0.144029187855E+04  energy without entropy=  -0.144015175163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0658
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3989: real time    3.3994
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5324: real time    3.5767

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3892077E-03  (-0.4879556E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.5130933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.2241  1.9420  1.7014  1.7014  1.4954  1.4954  1.1397  1.1397  1.0486  1.0486
  0.8532  0.7347  0.7347  0.7256  0.6437  0.6437  0.5459  0.5459  0.1899  0.5442
  0.5442  0.4333  0.4333  0.2696  0.2696  0.3704  0.3704  0.4982  0.4097  0.4097
  0.4595  0.3471  0.3471  0.3986  0.3986

  free energy =  -0.144029226776E+04  energy without entropy=  -0.144015218094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3800(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0943
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.1833: real time    2.1835
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2620: real time    2.2903

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3407646E-04  (-0.4951275E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.5130933 magnetization 

  free energy =  -0.144029230183E+04  energy without entropy=  -0.144015212577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0627: real time    0.0628
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.20843-16902.76321-17008.71251   -78.44167  -401.59775   -59.58770
  Hartree  2411.82917  2837.91227  2704.59567   -53.37352  -347.09888   -61.97799
  E(xc)   -3986.35158 -3986.77361 -3986.06805     2.68089    -1.23525    -1.80195
  Local    2659.23190  1768.50384  2003.75329   125.83200   745.52288   123.83053
  n-local -2674.32635 -2674.32635 -2674.32635     0.00000     0.00000     0.00000
  augment  1407.73564  1407.73564  1407.73564     0.00000     0.00000     0.00000
  Kinetic 10492.51071 10482.48255 10488.73400     5.04351     9.15681    -0.48836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.21042   -42.86034   -39.91980     1.74121     4.74780    -0.02547
  in kB     -25.72237   -30.44620   -28.35735     1.23688     3.37264    -0.01809
  external pressure =      -28.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -9.55 kB
  Total+kin.    -3.863     -15.255      -9.527       0.051      -0.291      -1.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.29230183 eV

  energy  without entropy=    -1440.15212577  energy(sigma->0) =    -1440.24557648
 
 d Force =-0.2000263E+00[-0.331E+00,-0.695E-01]  d Energy =-0.2001364E+00 0.110E-03
 d Force =-0.5048192E+01[-0.688E+01,-0.322E+01]  d Ewald  =-0.5048915E+01 0.723E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.292302  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.893614 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5403: real time    0.5975
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4639.64       4591.27

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3299: real time   15.5690


--------------------------------------- Iteration   3801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0668
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.7127: real time    3.7132
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.8739

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2133697E+00  (-0.6180156E-02)
 number of electron     896.0000244 magnetization 
 augmentation part      199.5242484 magnetization 

  free energy =  -0.144007889808E+04  energy without entropy=  -0.143994725953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5759: real time    3.5763
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7092: real time    3.7388

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8765837E-02  (-0.9381279E-02)
 number of electron     896.0000244 magnetization 
 augmentation part      199.5200648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.2010  2.0602  1.6877  1.6877  1.3922  1.3922  1.2961  1.2961  1.2376  0.9163
  0.9163  0.7224  0.7224  0.7947  0.7947  0.7315  0.6009  0.6009  0.5256  0.5256
  0.1988  0.4571  0.4571  0.2326  0.5016  0.5016  0.3449  0.3449  0.4195  0.4195
  0.4702  0.3601  0.3601  0.3236  0.3698  0.3698  0.4063

  free energy =  -0.144008766392E+04  energy without entropy=  -0.143995585522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0786
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5024: real time    3.5028
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6391: real time    3.6807

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4084392E-03  (-0.5517397E-03)
 number of electron     896.0000244 magnetization 
 augmentation part      199.5215785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1872  2.0980  1.6911  1.6911  1.3951  1.3951  1.3259  1.3259  1.1698  1.0521
  0.8901  0.8329  0.8329  0.7332  0.7332  0.7286  0.6211  0.6211  0.5178  0.5178
  0.2089  0.2089  0.4510  0.4510  0.5015  0.5015  0.3489  0.3489  0.2917  0.3804
  0.3804  0.3436  0.3436  0.4613  0.4613  0.4682  0.4091  0.4091

  free energy =  -0.144008807236E+04  energy without entropy=  -0.143995678609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3801(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2191: real time    2.2194
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2835: real time    2.3134

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3124400E-04  (-0.6098335E-04)
 number of electron     896.0000244 magnetization 
 augmentation part      199.5215785 magnetization 

  free energy =  -0.144008810360E+04  energy without entropy=  -0.143995670635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0657: real time    0.0659
    FORHAR:  cpu time    0.0435: real time    0.0436
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.81162-16890.39689-17004.95426   -61.81953  -386.96693   -50.80643
  Hartree  2405.12915  2845.20321  2707.20189   -41.03529  -338.06872   -56.49784
  E(xc)   -3986.37356 -3986.93046 -3986.19683     2.77096    -1.23710    -1.64504
  Local    2678.35361  1749.34357  1997.87400    96.79881   722.19704   109.48697
  n-local -2674.48078 -2674.48078 -2674.48078     0.00000     0.00000     0.00000
  augment  1407.77918  1407.77918  1407.77918     0.00000     0.00000     0.00000
  Kinetic 10493.14971 10482.93539 10489.13961     4.74216     9.13431    -0.14963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.88576   -42.17825   -39.26866     1.45710     5.05861     0.38803
  in kB     -25.49175   -29.96167   -27.89482     1.03506     3.59342     0.27564
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -9.16 kB
  Total+kin.    -3.903     -14.578      -8.991      -0.086      -0.097      -0.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.08810360 eV

  energy  without entropy=    -1439.95670635  energy(sigma->0) =    -1440.04430452
 
 d Force =-0.2041126E+00[-0.334E+00,-0.743E-01]  d Energy =-0.2041982E+00 0.857E-04
 d Force =-0.3521083E+01[-0.534E+01,-0.170E+01]  d Ewald  =-0.3521706E+01 0.623E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.088104  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.689416 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5456: real time    0.6064
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4634.44       4592.39

    ORTHCH:  cpu time    0.2556: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4571: real time   15.7121


--------------------------------------- Iteration   3802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0662
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7950: real time    3.7953
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9278: real time    3.9514

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2137887E+00  (-0.5233540E-02)
 number of electron     896.0000315 magnetization 
 augmentation part      199.5295568 magnetization 

  free energy =  -0.143987428368E+04  energy without entropy=  -0.143975289730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6468: real time    3.6471
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7765: real time    3.8100

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7590506E-02  (-0.8179410E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.5282078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1290  2.0901  1.6300  1.6300  1.4692  1.2150  1.2150  1.0859  1.0859  1.0680
  0.9889  0.9889  0.6222  0.6222  0.4780  0.4780  0.6294  0.6294  0.5888  0.5888
  0.4606  0.4606  0.2818  0.2818  0.2453  0.4272  0.4272  0.2893  0.4430  0.4430
  0.3851  0.3851  0.3644  0.3644  0.4186

  free energy =  -0.143988187419E+04  energy without entropy=  -0.143976035198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3594: real time    3.3598
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4979: real time    3.5222

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3430471E-03  (-0.4741877E-03)
 number of electron     896.0000314 magnetization 
 augmentation part      199.5278827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.1393  2.0857  1.6271  1.6271  1.4780  1.2428  1.2428  1.2085  1.2085  1.0065
  1.0065  1.0207  0.6245  0.6245  0.6579  0.6579  0.5035  0.5035  0.5761  0.5761
  0.3521  0.3521  0.4227  0.4227  0.2435  0.2749  0.3135  0.3135  0.4489  0.4489
  0.4162  0.4162  0.4370  0.3472  0.3830  0.3830

  free energy =  -0.143988221723E+04  energy without entropy=  -0.143976090957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3802(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1427: real time    2.1429
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2064: real time    2.2377

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3031568E-04  (-0.5561666E-04)
 number of electron     896.0000314 magnetization 
 augmentation part      199.5278827 magnetization 

  free energy =  -0.143988224755E+04  energy without entropy=  -0.143976075943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17396.24200-16878.87397-17002.11083   -45.40076  -371.84178   -42.26786
  Hartree  2398.72023  2851.53276  2709.20714   -29.01992  -328.60427   -51.39280
  E(xc)   -3986.40178 -3987.09091 -3986.32451     2.83681    -1.21710    -1.47608
  Local    2696.89179  1731.97488  1993.41751    68.36830   697.95778    95.81304
  n-local -2674.57790 -2674.57790 -2674.57790     0.00000     0.00000     0.00000
  augment  1407.81764  1407.81764  1407.81764     0.00000     0.00000     0.00000
  Kinetic 10493.82811 10483.24116 10489.49097     4.42462     9.01086     0.14360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.59538   -41.60782   -38.71145     1.20905     5.30549     0.81990
  in kB     -25.28547   -29.55645   -27.49900     0.85886     3.76880     0.58242
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.82 kB
  Total+kin.    -3.988     -13.961      -8.516      -0.215       0.085      -0.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.88224755 eV

  energy  without entropy=    -1439.76075943  energy(sigma->0) =    -1439.84175151
 
 d Force =-0.2055649E+00[-0.335E+00,-0.757E-01]  d Energy =-0.2058560E+00 0.291E-03
 d Force =-0.1935393E+01[-0.375E+01,-0.118E+00]  d Ewald  =-0.1935906E+01 0.513E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.882248  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.483560 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5505: real time    0.6006
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4627.27       4591.55

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3839: real time   15.6223


--------------------------------------- Iteration   3803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0727
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7457: real time    3.7460
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8770: real time    3.9092

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2134808E+00  (-0.5166568E-02)
 number of electron     896.0000319 magnetization 
 augmentation part      199.5362294 magnetization 

  free energy =  -0.143966873645E+04  energy without entropy=  -0.143955853369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6580: real time    3.6584
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7972: real time    3.8241

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7170559E-02  (-0.7807152E-02)
 number of electron     896.0000319 magnetization 
 augmentation part      199.5339099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1614  2.1614  1.5682  1.5682  1.5903  1.4608  1.4204  1.4204  1.1402  1.1402
  0.9509  0.9509  0.7530  0.7530  0.6022  0.6022  0.6336  0.6336  0.4869  0.4869
  0.5128  0.5128  0.4564  0.4564  0.5269  0.2692  0.2692  0.2435  0.4083  0.4083
  0.4667  0.4294  0.4294  0.3689  0.3689  0.3355  0.3355  0.3330

  free energy =  -0.143967590701E+04  energy without entropy=  -0.143956534963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0693
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3623: real time    3.3626
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5033: real time    3.5274

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3209600E-03  (-0.4439282E-03)
 number of electron     896.0000319 magnetization 
 augmentation part      199.5335365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.2079  2.1386  1.6633  1.6633  1.5852  1.5852  1.3443  1.3443  1.1862  1.1862
  0.9178  0.9178  0.7853  0.7853  0.6466  0.6466  0.6489  0.6489  0.5098  0.5098
  0.4989  0.4989  0.4416  0.4416  0.2638  0.2638  0.5320  0.5320  0.4516  0.4516
  0.3901  0.3901  0.2637  0.4499  0.3213  0.3213  0.3832  0.3832  0.3742

  free energy =  -0.143967622797E+04  energy without entropy=  -0.143956580567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3803(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0664
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1221: real time    2.1223
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1866: real time    2.2168

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2083262E-04  (-0.4764892E-04)
 number of electron     896.0000319 magnetization 
 augmentation part      199.5335365 magnetization 

  free energy =  -0.143967624880E+04  energy without entropy=  -0.143956563438E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17408.23054-16868.41164-17000.25292   -29.26740  -356.25081   -34.06926
  Hartree  2392.55108  2856.54619  2710.33057   -17.70657  -318.50181   -46.69741
  E(xc)   -3986.43565 -3987.25008 -3986.44879     2.87708    -1.17473    -1.29674
  Local    2714.56600  1716.87215  1990.68828    41.04014   672.59953    82.96334
  n-local -2674.63925 -2674.63925 -2674.63925     0.00000     0.00000     0.00000
  augment  1407.84770  1407.84770  1407.84770     0.00000     0.00000     0.00000
  Kinetic 10494.56004 10483.45441 10489.81012     4.11514     8.79168     0.39288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.41209   -41.21199   -38.29577     1.05837     5.46386     1.29281
  in kB     -25.15527   -29.27527   -27.20371     0.75182     3.88130     0.91836
  external pressure =      -27.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.59 kB
  Total+kin.    -4.165     -13.456      -8.139      -0.294       0.239      -0.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.67624880 eV

  energy  without entropy=    -1439.56563438  energy(sigma->0) =    -1439.63937733
 
 d Force =-0.2057356E+00[-0.336E+00,-0.759E-01]  d Energy =-0.2059988E+00 0.263E-03
 d Force =-0.3315318E+00[-0.215E+01, 0.149E+01]  d Ewald  =-0.3318891E+00 0.357E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.676249  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.277561 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5223: real time    0.5702
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4624.59       4592.25

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.2877: real time   15.5201


--------------------------------------- Iteration   3804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0617
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7697: real time    3.7700
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8980: real time    3.9243

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2146757E+00  (-0.4960706E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.5414899 magnetization 

  free energy =  -0.143946155229E+04  energy without entropy=  -0.143936179275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0952
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6748: real time    3.6751
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8081: real time    3.8635

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8106921E-02  (-0.8730002E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.5384527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1061  2.1061  1.8151  1.8151  1.4432  1.4432  1.3283  1.3283  1.1525  1.1525
  0.8537  0.8537  0.7660  0.7660  0.8160  0.4863  0.4863  0.5774  0.5774  0.4610
  0.4610  0.4633  0.4633  0.2743  0.2743  0.3835  0.3835  0.4582  0.4263  0.4263
  0.2985  0.2985  0.3320  0.3320  0.3832  0.3832

  free energy =  -0.143946965921E+04  energy without entropy=  -0.143937019589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0668
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4081: real time    3.4084
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5452: real time    3.5700

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3468737E-03  (-0.4823414E-03)
 number of electron     896.0000186 magnetization 
 augmentation part      199.5389948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1618  2.1272  1.9884  1.5501  1.5272  1.5272  1.2897  1.2897  1.1878  1.1878
  0.8167  0.8167  0.8568  0.8568  0.8148  0.6209  0.6209  0.4758  0.4758  0.4587
  0.4587  0.4910  0.4910  0.2721  0.2721  0.2603  0.4180  0.4180  0.3812  0.3812
  0.4349  0.4349  0.2984  0.3278  0.3278  0.3953  0.3709

  free energy =  -0.143947000609E+04  energy without entropy=  -0.143937044524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3804(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    2.2066: real time    2.2068
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2689: real time    2.3031

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3126097E-04  (-0.5061873E-04)
 number of electron     896.0000186 magnetization 
 augmentation part      199.5389948 magnetization 

  free energy =  -0.143947003735E+04  energy without entropy=  -0.143937060188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.49859-16859.19851-16999.44806   -13.50251  -340.22050   -26.30541
  Hartree  2386.96840  2860.53981  2710.74402    -6.75619  -307.94000   -42.44869
  E(xc)   -3986.46961 -3987.40043 -3986.55680     2.89650    -1.11042    -1.11395
  Local    2730.89218  1704.02767  1989.70496    14.55778   646.32385    71.02126
  n-local -2674.68356 -2674.68356 -2674.68356     0.00000     0.00000     0.00000
  augment  1407.89720  1407.89720  1407.89720     0.00000     0.00000     0.00000
  Kinetic 10495.34517 10483.60728 10490.07277     3.80172     8.47256     0.61943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.18030   -40.84201   -37.90095     0.99729     5.52549     1.77264
  in kB     -24.99061   -29.01246   -26.92325     0.70844     3.92508     1.25921
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.35 kB
  Total+kin.    -4.317     -12.963      -7.772      -0.330       0.361       0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.47003735 eV

  energy  without entropy=    -1439.37060188  energy(sigma->0) =    -1439.43689219
 
 d Force =-0.2057434E+00[-0.336E+00,-0.754E-01]  d Energy =-0.2062115E+00 0.468E-03
 d Force = 0.1250147E+01[-0.582E+00, 0.308E+01]  d Ewald  = 0.1249944E+01 0.203E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.470037  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.071350 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5285: real time    0.5846
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36838.69 KBytes
  max/ min on nodes  :       4620.52       4591.41

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4622: real time   15.7225


--------------------------------------- Iteration   3805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7721: real time    3.7725
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8995: real time    3.9286

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2157914E+00  (-0.4795009E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.5470987 magnetization 

  free energy =  -0.143925421465E+04  energy without entropy=  -0.143916576135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0702
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6742: real time    3.6745
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8403

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8338766E-02  (-0.8934569E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.5430618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.2427  2.1185  1.9726  1.6085  1.6085  1.4011  1.3349  1.3349  1.2163  1.2163
  0.8802  0.8802  0.8691  0.8691  0.8683  0.7179  0.7179  0.4882  0.4882  0.4575
  0.4575  0.5382  0.5382  0.2457  0.2457  0.4524  0.4524  0.3847  0.3847  0.2782
  0.3076  0.3463  0.3463  0.4698  0.4050  0.4050  0.3997  0.3872  0.3872

  free energy =  -0.143926255342E+04  energy without entropy=  -0.143917396714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0655
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3490: real time    3.3494
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4883: real time    3.5101

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3690628E-03  (-0.4762697E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      199.5440771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.2180  2.0487  1.8894  1.5685  1.5685  1.4643  1.4643  1.1618  1.1618  0.7632
  0.7632  0.8634  0.8634  0.8116  0.8116  0.5908  0.5908  0.4754  0.4754  0.2153
  0.2153  0.4643  0.4643  0.4302  0.4302  0.3494  0.3494  0.2697  0.4824  0.4341
  0.4132  0.4132  0.3346  0.3346  0.3315

  free energy =  -0.143926292248E+04  energy without entropy=  -0.143917438775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3805(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0625
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1871: real time    2.1874
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2580: real time    2.2774

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3710960E-04  (-0.5555073E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      199.5440771 magnetization 

  free energy =  -0.143926295959E+04  energy without entropy=  -0.143917427523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17429.76514-16851.39019-16999.75900     1.81078  -323.77502   -19.06489
  Hartree  2381.80344  2863.15787  2710.32247     3.60741  -296.82204   -38.71175
  E(xc)   -3986.50475 -3987.54861 -3986.65788     2.89588    -1.02456    -0.92867
  Local    2745.77178  1693.88632  1990.56861   -10.79307   619.04473    60.14141
  n-local -2674.71709 -2674.71709 -2674.71709     0.00000     0.00000     0.00000
  augment  1407.96078  1407.96078  1407.96078     0.00000     0.00000     0.00000
  Kinetic 10496.13070 10483.74389 10490.29363     3.48703     8.08450     0.82795
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.95176   -40.53851   -37.61996     1.00803     5.50762     2.26404
  in kB     -24.82827   -28.79686   -26.72364     0.71606     3.91238     1.60828
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.16 kB
  Total+kin.    -4.473     -12.519      -7.482      -0.334       0.463       0.783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.26295959 eV

  energy  without entropy=    -1439.17427523  energy(sigma->0) =    -1439.23339813
 
 d Force =-0.2065257E+00[-0.337E+00,-0.759E-01]  d Energy =-0.2070778E+00 0.552E-03
 d Force = 0.2769243E+01[ 0.919E+00, 0.462E+01]  d Ewald  = 0.2769188E+01 0.556E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.262960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.864272 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5348: real time    0.5837
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36832.36 KBytes
  max/ min on nodes  :       4617.70       4590.84

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4015: real time   15.6201


--------------------------------------- Iteration   3806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0693
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7831: real time    3.7839
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9113: real time    3.9428

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2183231E+00  (-0.5003003E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5505813 magnetization 

  free energy =  -0.143904459939E+04  energy without entropy=  -0.143896536969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6279: real time    3.6283
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.7886

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7886920E-02  (-0.8475171E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5474329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2171  2.0391  1.8665  1.5931  1.5931  1.4665  1.4665  1.1541  1.1541  0.8646
  0.8646  0.9806  0.8669  0.8211  0.8211  0.6520  0.6520  0.5207  0.5207  0.3750
  0.3750  0.4232  0.4232  0.2497  0.2497  0.4509  0.4509  0.5088  0.3076  0.3076
  0.3872  0.3872  0.4418  0.4418  0.3788  0.3788  0.4407

  free energy =  -0.143905248631E+04  energy without entropy=  -0.143897346998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4030: real time    3.4033
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5330: real time    3.5596

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3781021E-03  (-0.4682735E-03)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5486006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.2221  2.0541  1.9049  1.6885  1.4619  1.4619  1.3630  1.2155  1.2155  0.8666
  0.8666  0.9565  0.9565  0.8162  0.8162  0.6832  0.6832  0.5395  0.5395  0.1861
  0.4534  0.4534  0.3558  0.3558  0.2562  0.2910  0.4387  0.4387  0.4546  0.4546
  0.4854  0.4854  0.3758  0.3758  0.4199  0.4199  0.3538  0.3538

  free energy =  -0.143905286441E+04  energy without entropy=  -0.143897383400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3806(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2113: real time    2.2115
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2826: real time    2.3036

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1262253E-04  (-0.5105674E-04)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5486006 magnetization 

  free energy =  -0.143905287703E+04  energy without entropy=  -0.143897391147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17438.76353-16845.10481-17001.23818    16.58885  -306.93698   -12.42573
  Hartree  2377.28911  2864.67699  2709.10972    13.20411  -285.26837   -35.55826
  E(xc)   -3986.53532 -3987.69789 -3986.74381     2.87863    -0.92149    -0.74442
  Local    2758.73777  1686.26228  1993.31472   -34.71951   590.90037    50.44410
  n-local -2674.70484 -2674.70484 -2674.70484     0.00000     0.00000     0.00000
  augment  1408.04619  1408.04619  1408.04619     0.00000     0.00000     0.00000
  Kinetic 10496.88749 10483.93658 10490.48039     3.16506     7.65992     1.02606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.67461   -40.21698   -37.36729     1.11713     5.43344     2.74175
  in kB     -24.63139   -28.56846   -26.54416     0.79356     3.85969     1.94763
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.96 kB
  Total+kin.    -4.590     -12.071      -7.210      -0.285       0.560       1.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.05287703 eV

  energy  without entropy=    -1438.97391147  energy(sigma->0) =    -1439.02655518
 
 d Force =-0.2093578E+00[-0.341E+00,-0.776E-01]  d Energy =-0.2100826E+00 0.725E-03
 d Force = 0.4192103E+01[ 0.232E+01, 0.607E+01]  d Ewald  = 0.4192173E+01-0.701E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.052877  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.654190 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5259: real time    0.5939
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36832.22 KBytes
  max/ min on nodes  :       4617.84       4590.42

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4372: real time   15.6919


--------------------------------------- Iteration   3807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0605
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7370: real time    3.7374
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8664: real time    3.8880

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2242356E+00  (-0.4992058E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.5558727 magnetization 

  free energy =  -0.143882862883E+04  energy without entropy=  -0.143875735120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0631
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6160: real time    3.6163
       DOS:  cpu time    0.0020: real time    0.0200
    CHARGE:  cpu time    0.0589: real time    0.0621
    MIXING:  cpu time    0.0079: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7537: real time    3.7963

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7797763E-02  (-0.8401184E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.5551677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.1709  2.0404  1.6948  1.6948  1.4877  1.4877  1.3673  1.2534  1.2534  0.8909
  0.8909  0.9434  0.9434  0.7990  0.5356  0.5356  0.6080  0.6080  0.4127  0.4127
  0.5278  0.5278  0.2431  0.2772  0.2772  0.4977  0.4977  0.4514  0.4514  0.3906
  0.3906  0.3967  0.3967  0.3902  0.3568

  free energy =  -0.143883642660E+04  energy without entropy=  -0.143876503850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0917
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.5489: real time    3.5492
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6863: real time    3.7361

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3489939E-03  (-0.5287865E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.5550341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.1685  2.0787  1.7836  1.7836  1.6411  1.6411  1.3688  1.1524  1.1524  0.9198
  0.9198  0.9283  0.9283  0.7995  0.7627  0.5702  0.5702  0.5126  0.5126  0.4454
  0.4454  0.5383  0.5063  0.5063  0.2473  0.2843  0.2843  0.4502  0.4502  0.4011
  0.4011  0.3777  0.3777  0.3460  0.3961  0.3961

  free energy =  -0.143883677559E+04  energy without entropy=  -0.143876528631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3807(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0689
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3829: real time    2.3831
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4547: real time    2.4800

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1072716E-04  (-0.7892645E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.5550341 magnetization 

  free energy =  -0.143883678632E+04  energy without entropy=  -0.143876505589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0627: real time    0.0628
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17446.24674-16840.41964-17003.92770    30.74847  -289.73014    -6.45332
  Hartree  2373.41771  2864.76510  2707.33783    22.14688  -273.41065   -33.10867
  E(xc)   -3986.55076 -3987.82911 -3986.79916     2.85187    -0.80561    -0.56210
  Local    2769.65906  1681.69042  1997.82971   -57.28818   562.06699    42.11983
  n-local -2674.69971 -2674.69971 -2674.69971     0.00000     0.00000     0.00000
  augment  1408.20669  1408.20669  1408.20669     0.00000     0.00000     0.00000
  Kinetic 10497.62110 10484.22068 10490.64544     2.80951     7.23936     1.21613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.22413   -39.69705   -37.03837     1.26855     5.35995     3.21186
  in kB     -24.31139   -28.19913   -26.31051     0.90112     3.80748     2.28157
  external pressure =      -26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.65 kB
  Total+kin.    -4.574     -11.498      -6.879      -0.220       0.691       1.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.83678632 eV

  energy  without entropy=    -1438.76505589  energy(sigma->0) =    -1438.81287617
 
 d Force =-0.2154513E+00[-0.348E+00,-0.828E-01]  d Energy =-0.2160907E+00 0.639E-03
 d Force = 0.5487595E+01[ 0.359E+01, 0.739E+01]  d Ewald  = 0.5487752E+01-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.836786  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.438099 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5331: real time    0.5829
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36831.66 KBytes
  max/ min on nodes  :       4616.58       4589.72

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7184: real time   15.9688


--------------------------------------- Iteration   3808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0626
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7709: real time    3.7712
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8985: real time    3.9239

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2329870E+00  (-0.5049716E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.5670398 magnetization 

  free energy =  -0.143860378857E+04  energy without entropy=  -0.143853655521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6489: real time    3.6492
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8068

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8032483E-02  (-0.8785661E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.5605976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.1617  2.0161  2.0161  1.5891  1.5891  1.5748  1.4300  1.1427  1.1427  0.9305
  0.9305  0.9635  0.9635  0.9202  0.8152  0.6387  0.6387  0.7074  0.4206  0.4206
  0.5597  0.5597  0.2281  0.5043  0.5043  0.4709  0.4709  0.5011  0.2660  0.4117
  0.4117  0.3187  0.3187  0.3589  0.3589  0.4124  0.4124  0.3708

  free energy =  -0.143861182105E+04  energy without entropy=  -0.143854474404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3998: real time    3.4002
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5394: real time    3.5625

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3349157E-03  (-0.5172342E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.5617523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.1591  1.9918  1.9918  1.6558  1.6558  1.3848  1.3848  1.3859  1.1516  1.1516
  1.0344  1.0344  0.8855  0.8855  0.6858  0.6858  0.7097  0.7097  0.4270  0.4270
  0.2108  0.5690  0.5690  0.4917  0.4917  0.2894  0.3024  0.3024  0.3592  0.3592
  0.3479  0.4272  0.4272  0.4929  0.4542  0.4542  0.4644  0.4644  0.4270

  free energy =  -0.143861215597E+04  energy without entropy=  -0.143854520076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3808(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0674
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2695: real time    2.2698
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3332: real time    2.3645

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3519366E-05  (-0.6896240E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.5617523 magnetization 

  free energy =  -0.143861215949E+04  energy without entropy=  -0.143854514104E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0606
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17451.99502-16837.37347-17007.86249    44.21029  -272.18449    -1.19759
  Hartree  2370.89181  2863.51853  2703.55804    30.32691  -261.26630   -31.05173
  E(xc)   -3986.57627 -3987.96711 -3986.85736     2.81627    -0.68798    -0.37790
  Local    2777.45294  1679.93622  2005.46043   -78.31114   532.50307    34.90351
  n-local -2674.65622 -2674.65622 -2674.65622     0.00000     0.00000     0.00000
  augment  1408.36277  1408.36277  1408.36277     0.00000     0.00000     0.00000
  Kinetic 10498.25286 10484.53756 10490.80406     2.44183     6.89530     1.37101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.89861   -39.27320   -36.82225     1.48416     5.25961     3.64729
  in kB     -24.08015   -27.89804   -26.15698     1.05429     3.73620     2.59088
  external pressure =      -26.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.42 kB
  Total+kin.    -4.631     -11.014      -6.626      -0.120       0.833       2.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.61215949 eV

  energy  without entropy=    -1438.54514104  energy(sigma->0) =    -1438.58982000
 
 d Force =-0.2241443E+00[-0.357E+00,-0.912E-01]  d Energy =-0.2246268E+00 0.483E-03
 d Force = 0.6636601E+01[ 0.470E+01, 0.857E+01]  d Ewald  = 0.6636817E+01-0.216E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.612159  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.213472 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5345: real time    0.5833
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36829.27 KBytes
  max/ min on nodes  :       4613.77       4589.16

    ORTHCH:  cpu time    0.2540: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4987: real time   15.7199


--------------------------------------- Iteration   3809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0638
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7794: real time    3.7797
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9063: real time    3.9328

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2440610E+00  (-0.5336818E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5675680 magnetization 

  free energy =  -0.143836809493E+04  energy without entropy=  -0.143830250683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0774
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6386: real time    3.6389
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7874: real time    3.8109

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8336571E-02  (-0.8990339E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.5597275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1103  2.1103  1.8981  1.6476  1.5663  1.5663  1.4752  1.1003  1.1003  0.9560
  0.9560  0.7575  0.7575  0.7393  0.7393  0.6224  0.6224  0.6698  0.5801  0.5801
  0.4176  0.4176  0.4779  0.4779  0.2393  0.4118  0.4118  0.2750  0.3440  0.3440
  0.3057  0.4531  0.4531  0.3783  0.3879  0.3912

  free energy =  -0.143837643150E+04  energy without entropy=  -0.143831097977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0687
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4410: real time    3.4413
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5716: real time    3.6047

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2847907E-03  (-0.5331501E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5614221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.0966  2.0342  2.0342  1.6966  1.6197  1.4417  1.4417  1.1835  1.1835  0.9574
  0.9574  0.7840  0.7840  0.7455  0.7455  0.6249  0.6249  0.6965  0.4191  0.4191
  0.5650  0.5650  0.4299  0.4299  0.4681  0.4681  0.2408  0.3559  0.3559  0.2830
  0.2976  0.3193  0.4145  0.4145  0.4036  0.4640  0.4444

  free energy =  -0.143837671629E+04  energy without entropy=  -0.143831095434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3809(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0643
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3031: real time    2.3033
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3672: real time    2.3959

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1135271E-04  (-0.6618834E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.5614221 magnetization 

  free energy =  -0.143837672764E+04  energy without entropy=  -0.143831111350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17455.82315-16835.96627-17013.06847    56.89961  -254.33913     3.30848
  Hartree  2369.40808  2861.25123  2700.01397    37.95134  -248.65185   -29.67561
  E(xc)   -3986.63221 -3988.13712 -3986.93347     2.77445    -0.55937    -0.19436
  Local    2782.38448  1680.82305  2014.11231   -97.97957   502.12961    29.05555
  n-local -2674.51638 -2674.51638 -2674.51638     0.00000     0.00000     0.00000
  augment  1408.44576  1408.44576  1408.44576     0.00000     0.00000     0.00000
  Kinetic 10498.69294 10484.86475 10490.86149     2.03800     6.59706     1.50705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.67196   -38.86646   -36.71627     1.68383     5.17632     4.00110
  in kB     -23.91915   -27.60911   -26.08170     1.19612     3.67704     2.84222
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.25 kB
  Total+kin.    -4.737     -10.567      -6.449      -0.037       1.010       2.358


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.37672764 eV

  energy  without entropy=    -1438.31111350  energy(sigma->0) =    -1438.35485626
 
 d Force =-0.2348367E+00[-0.368E+00,-0.102E+00]  d Energy =-0.2354318E+00 0.595E-03
 d Force = 0.7626546E+01[ 0.566E+01, 0.959E+01]  d Ewald  = 0.7626780E+01-0.234E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.376728  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.978040 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5375: real time    0.5918
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36834.61 KBytes
  max/ min on nodes  :       4616.44       4587.89

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6020: real time   15.8325


--------------------------------------- Iteration   3810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0654
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7790: real time    3.7794
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9086: real time    3.9348

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2575995E+00  (-0.6889870E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5661717 magnetization 

  free energy =  -0.143811911683E+04  energy without entropy=  -0.143805228679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0690
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6068: real time    3.6072
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7361: real time    3.7704

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9328707E-02  (-0.1010159E-01)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5693015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1090  2.0304  2.0304  1.9581  1.6644  1.6644  1.2828  1.2828  1.0007  1.0007
  0.9791  0.9791  0.7352  0.7352  0.7982  0.5989  0.5989  0.6656  0.6656  0.5901
  0.5901  0.4741  0.4741  0.4164  0.4164  0.2422  0.4563  0.4563  0.2800  0.3306
  0.3306  0.3890  0.3890  0.3155  0.3289  0.4605  0.4605  0.4096  0.4096

  free energy =  -0.143812844554E+04  energy without entropy=  -0.143806172114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0687
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4479: real time    3.4483
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5798: real time    3.6127

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4058358E-03  (-0.5576395E-03)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5677331 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.2736  2.0822  2.0822  1.6407  1.6407  1.2945  1.2945  1.1653  1.1653  1.0210
  0.8810  0.8810  0.6784  0.6784  0.7780  0.7780  0.5447  0.5447  0.4183  0.4183
  0.4294  0.4294  0.5364  0.5364  0.2518  0.2997  0.2997  0.4862  0.4862  0.3656
  0.3656  0.3391  0.4106  0.4106  0.4437

  free energy =  -0.143812885138E+04  energy without entropy=  -0.143806211782E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3810(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0655
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2738: real time    2.2740
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3380: real time    2.3675

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4343175E-04  (-0.6450181E-04)
 number of electron     895.9999935 magnetization 
 augmentation part      199.5677331 magnetization 

  free energy =  -0.143812889481E+04  energy without entropy=  -0.143806203596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.58470-16836.16214-17019.55735    68.75072  -236.24404     7.04644
  Hartree  2368.58568  2858.04202  2695.00338    44.85751  -235.67164   -28.75240
  E(xc)   -3986.68403 -3988.29982 -3986.99461     2.73275    -0.43641    -0.01064
  Local    2784.61319  1684.14717  2025.46748  -116.04637   471.05405    24.45577
  n-local -2674.33802 -2674.33802 -2674.33802     0.00000     0.00000     0.00000
  augment  1408.56612  1408.56612  1408.56612     0.00000     0.00000     0.00000
  Kinetic 10499.06912 10485.32872 10490.96721     1.59263     6.42170     1.58572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.40412   -38.34743   -36.51727     1.88724     5.12366     4.32490
  in kB     -23.72889   -27.24041   -25.94034     1.34062     3.63964     3.07223
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.02 kB
  Total+kin.    -4.788     -10.069      -6.204       0.048       1.229       2.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.12889481 eV

  energy  without entropy=    -1438.06203596  energy(sigma->0) =    -1438.10660852
 
 d Force =-0.2470126E+00[-0.380E+00,-0.114E+00]  d Energy =-0.2478328E+00 0.820E-03
 d Force = 0.8446117E+01[ 0.645E+01, 0.104E+02]  d Ewald  = 0.8446337E+01-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.128895  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.730207 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5331: real time    0.5855
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36833.48 KBytes
  max/ min on nodes  :       4617.70       4586.20

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5206: real time   15.7599


--------------------------------------- Iteration   3811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0653
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.8226: real time    3.8230
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9523: real time    3.9792

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2715717E+00  (-0.8220570E-02)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5777453 magnetization 

  free energy =  -0.143785727972E+04  energy without entropy=  -0.143778766394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0730
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5818: real time    3.5822
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7204: real time    3.7485

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1028006E-01  (-0.1087758E-01)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5710294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2289  2.0788  2.0788  1.6151  1.6151  1.3141  1.3141  1.3078  1.0971  1.0971
  0.9268  0.9268  0.8259  0.8259  0.6884  0.6884  0.5867  0.5867  0.6845  0.5006
  0.5006  0.4302  0.4302  0.5238  0.5238  0.2664  0.2963  0.2963  0.4566  0.4566
  0.3216  0.3708  0.3708  0.3956  0.3956  0.4401  0.4401

  free energy =  -0.143786755979E+04  energy without entropy=  -0.143779782980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0696
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4679: real time    3.4682
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5994: real time    3.6334

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4650990E-03  (-0.6097037E-03)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5724072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2036  2.0867  2.0867  1.5979  1.5979  1.3351  1.3351  1.3217  1.1251  1.1251
  0.9170  0.9170  0.8224  0.8224  0.6546  0.6546  0.6558  0.6558  0.6373  0.5001
  0.5001  0.2770  0.2770  0.2544  0.5335  0.5335  0.4224  0.4224  0.4780  0.4780
  0.3878  0.3878  0.3552  0.3685  0.3685  0.4526  0.4144  0.4144

  free energy =  -0.143786802489E+04  energy without entropy=  -0.143779857516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3811(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0688
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2985: real time    2.2988
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3611: real time    2.3946

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4162070E-04  (-0.6352203E-04)
 number of electron     895.9999899 magnetization 
 augmentation part      199.5724072 magnetization 

  free energy =  -0.143786806651E+04  energy without entropy=  -0.143779845349E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5641: real time    0.5644
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.17707-16837.89510-17027.33231    79.70705  -217.96617    10.01326
  Hartree  2369.21103  2853.59464  2689.51707    51.07192  -222.74728   -28.66060
  E(xc)   -3986.74278 -3988.46413 -3987.05872     2.69715    -0.31918     0.17098
  Local    2783.43012  1690.33428  2038.60941  -132.51044   439.79824    21.41246
  n-local -2674.12420 -2674.12420 -2674.12420     0.00000     0.00000     0.00000
  augment  1408.68966  1408.68966  1408.68966     0.00000     0.00000     0.00000
  Kinetic 10499.29670 10485.84082 10491.07263     1.09329     6.33820     1.63144
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.04803   -37.65551   -36.25794     2.05897     5.10380     4.56754
  in kB     -23.47594   -26.74890   -25.75613     1.46261     3.62553     3.24459
  external pressure =      -25.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -6.71 kB
  Total+kin.    -4.747      -9.478      -5.916       0.112       1.485       2.941


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.86806651 eV

  energy  without entropy=    -1437.79845349  energy(sigma->0) =    -1437.84486217
 
 d Force =-0.2600635E+00[-0.393E+00,-0.127E+00]  d Energy =-0.2608283E+00 0.765E-03
 d Force = 0.9099946E+01[ 0.708E+01, 0.111E+02]  d Ewald  = 0.9100151E+01-0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.868067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.469379 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5240: real time    0.6202
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4622.20       4588.31

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5946: real time   15.8978


--------------------------------------- Iteration   3812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8135: real time    3.8139
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9419: real time    3.9699

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2846653E+00  (-0.8091837E-02)
 number of electron     895.9999847 magnetization 
 augmentation part      199.5798525 magnetization 

  free energy =  -0.143758335963E+04  energy without entropy=  -0.143751030464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0711
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5728: real time    3.5743
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7118: real time    3.7397

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1068815E-01  (-0.1129318E-01)
 number of electron     895.9999847 magnetization 
 augmentation part      199.5766040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.1513  2.0822  2.0822  1.8531  1.4726  1.4726  1.4411  1.1064  0.9826  0.9826
  0.8443  0.8443  0.7419  0.7419  0.7300  0.7300  0.5012  0.5012  0.5123  0.5123
  0.5620  0.5620  0.2570  0.3202  0.3202  0.2834  0.3976  0.3976  0.4385  0.4385
  0.3718  0.3718  0.4634  0.4408  0.4408

  free energy =  -0.143759404777E+04  energy without entropy=  -0.143752105341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0753
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.4758: real time    3.4761
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6075: real time    3.6474

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5177654E-03  (-0.6373468E-03)
 number of electron     895.9999847 magnetization 
 augmentation part      199.5772851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.1264  2.1264  1.9647  1.9647  1.5110  1.5110  1.4797  1.0215  1.0215  1.0714
  0.8500  0.8500  0.7409  0.7409  0.7461  0.7461  0.5052  0.5052  0.5168  0.5168
  0.5994  0.5994  0.3179  0.3179  0.2546  0.2835  0.4047  0.4047  0.4576  0.4576
  0.3437  0.3679  0.3679  0.4442  0.4442  0.4633

  free energy =  -0.143759456554E+04  energy without entropy=  -0.143752195787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3812(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0787
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3965: real time    2.3968
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4684: real time    2.5031

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2905705E-04  (-0.7613029E-04)
 number of electron     895.9999847 magnetization 
 augmentation part      199.5772851 magnetization 

  free energy =  -0.143759459460E+04  energy without entropy=  -0.143752179893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5571: real time    0.5573
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17454.53948-16841.07253-17036.38500    89.72333  -199.59136    12.21603
  Hartree  2370.79349  2848.30671  2683.16016    56.44296  -209.69749   -29.05290
  E(xc)   -3986.81464 -3988.64628 -3987.13262     2.66625    -0.20660     0.35337
  Local    2779.07907  1698.69310  2053.84739  -147.17393   408.31479    19.62318
  n-local -2673.80108 -2673.80108 -2673.80108     0.00000     0.00000     0.00000
  augment  1408.80049  1408.80049  1408.80049     0.00000     0.00000     0.00000
  Kinetic 10499.37567 10486.44583 10491.18429     0.55701     6.34241     1.62884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.73795   -36.90523   -35.95785     2.21563     5.16175     4.76852
  in kB     -23.25567   -26.21593   -25.54295     1.57389     3.66669     3.38735
  external pressure =      -25.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -6.39 kB
  Total+kin.    -4.707      -8.875      -5.603       0.172       1.806       3.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.59459460 eV

  energy  without entropy=    -1437.52179893  energy(sigma->0) =    -1437.57032938
 
 d Force =-0.2728196E+00[-0.405E+00,-0.141E+00]  d Energy =-0.2734719E+00 0.652E-03
 d Force = 0.9592482E+01[ 0.754E+01, 0.116E+02]  d Ewald  = 0.9592657E+01-0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.594595  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.195907 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5260: real time    0.5814
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4624.88       4587.47

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6830: real time   15.9402


--------------------------------------- Iteration   3813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0670
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7607: real time    3.7610
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9180

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2934227E+00  (-0.5578278E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5842279 magnetization 

  free energy =  -0.143730114284E+04  energy without entropy=  -0.143722620563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6050: real time    3.6054
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7347: real time    3.7687

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8403219E-02  (-0.9013669E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5816649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.1677  2.1677  1.9651  1.9651  1.5435  1.5435  1.5175  1.1720  1.1720  1.1603
  0.7363  0.7363  0.8653  0.8653  0.7775  0.7775  0.4862  0.4862  0.6354  0.5503
  0.5503  0.2194  0.4699  0.4699  0.5408  0.5408  0.2989  0.2989  0.4046  0.4046
  0.4223  0.4223  0.3690  0.3690  0.3523  0.4425  0.4425  0.4332

  free energy =  -0.143730954606E+04  energy without entropy=  -0.143723455599E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0747
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4589: real time    3.4594
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5890: real time    3.6288

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3968117E-03  (-0.4878004E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5822642 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.1710  2.1710  1.9753  1.9753  1.5669  1.5669  1.5215  1.3107  1.3107  1.1104
  0.7233  0.7233  0.8669  0.8669  0.7959  0.7959  0.6634  0.6634  0.4964  0.4964
  0.6285  0.2108  0.4458  0.4458  0.5185  0.5185  0.5404  0.3012  0.3012  0.4319
  0.4319  0.3785  0.3785  0.3493  0.3493  0.4379  0.4379  0.4081  0.4081

  free energy =  -0.143730994287E+04  energy without entropy=  -0.143723501837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3813(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2047: real time    2.2050
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2671: real time    2.2981

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3023072E-04  (-0.5599273E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.5822642 magnetization 

  free energy =  -0.143730997310E+04  energy without entropy=  -0.143723513408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.2013: real time    0.2014
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17449.65522-16845.58268-17046.69619    98.76448  -181.22295    13.67123
  Hartree  2373.63206  2841.94558  2675.89626    61.26122  -196.68900   -30.00676
  E(xc)   -3986.90259 -3988.83882 -3987.21458     2.64208    -0.10288     0.53272
  Local    2771.31978  1709.49521  2071.29656  -160.32853   376.83080    19.12475
  n-local -2673.44699 -2673.44699 -2673.44699     0.00000     0.00000     0.00000
  augment  1408.91475  1408.91475  1408.91475     0.00000     0.00000     0.00000
  Kinetic 10499.36491 10487.14305 10491.31421    -0.01328     6.41558     1.61787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.40478   -36.00139   -35.56747     2.32595     5.23155     4.93981
  in kB     -23.01900   -25.57388   -25.26564     1.65226     3.71627     3.50903
  external pressure =      -24.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -6.01 kB
  Total+kin.    -4.614      -8.193      -5.231       0.209       2.137       3.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.30997310 eV

  energy  without entropy=    -1437.23513408  energy(sigma->0) =    -1437.28502676
 
 d Force =-0.2840201E+00[-0.415E+00,-0.153E+00]  d Energy =-0.2846215E+00 0.601E-03
 d Force = 0.9936408E+01[ 0.787E+01, 0.120E+02]  d Ewald  = 0.9936594E+01-0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.309973  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.911286 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5265: real time    0.5815
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4626.00       4589.30

    ORTHCH:  cpu time    0.2536: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4275: real time   15.6893


--------------------------------------- Iteration   3814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7690: real time    3.7693
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8962: real time    3.9238

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3029762E+00  (-0.5634594E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5895804 magnetization 

  free energy =  -0.143700696666E+04  energy without entropy=  -0.143693235674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0730
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6194: real time    3.6197
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7587: real time    3.7865

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8294854E-02  (-0.8918216E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5870511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.1889  1.9673  1.9673  1.8009  1.8009  1.7095  1.2982  1.2982  1.1677  0.9779
  0.8696  0.8696  0.8887  0.6677  0.6677  0.7332  0.7332  0.5283  0.5283  0.3994
  0.3994  0.5375  0.5375  0.2570  0.2570  0.3387  0.3387  0.3226  0.4022  0.4022
  0.4612  0.4612  0.3799  0.3799  0.4466  0.3836

  free energy =  -0.143701526152E+04  energy without entropy=  -0.143694061809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0835
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4293: real time    3.4297
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5665: real time    3.6073

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3441172E-03  (-0.4914857E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5865091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.2019  2.0267  2.0267  1.8042  1.8042  1.6861  1.3340  1.3340  1.1264  1.0563
  0.9063  0.9063  0.7054  0.7054  0.8449  0.7445  0.7445  0.5936  0.5936  0.3548
  0.3548  0.5357  0.5357  0.3960  0.3960  0.2576  0.2815  0.2815  0.3319  0.3319
  0.4086  0.4086  0.4590  0.4590  0.4454  0.4033  0.4089

  free energy =  -0.143701560563E+04  energy without entropy=  -0.143694102180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3814(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0770
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2772: real time    2.2774
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3513: real time    2.3828

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2095081E-04  (-0.5635315E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.5865091 magnetization 

  free energy =  -0.143701562658E+04  energy without entropy=  -0.143694094542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17442.54396-16851.30005-17058.23520   106.80883  -162.98465    14.40215
  Hartree  2377.73664  2834.88260  2667.78492    65.31868  -183.68914   -31.48664
  E(xc)   -3987.01130 -3989.04738 -3987.31684     2.62294    -0.00812     0.70613
  Local    2760.12850  1722.19795  2090.84521  -171.75155   345.46768    19.82278
  n-local -2673.07462 -2673.07462 -2673.07462     0.00000     0.00000     0.00000
  augment  1409.01331  1409.01331  1409.01331     0.00000     0.00000     0.00000
  Kinetic 10499.24907 10487.93279 10491.49852    -0.57630     6.51733     1.62499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.13385   -35.02689   -35.11618     2.42260     5.30310     5.06942
  in kB     -22.82654   -24.88164   -24.94506     1.72091     3.76710     3.60110
  external pressure =      -24.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -5.61 kB
  Total+kin.    -4.528      -7.487      -4.824       0.248       2.469       3.592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01562658 eV

  energy  without entropy=    -1436.94094542  energy(sigma->0) =    -1436.99073286
 
 d Force =-0.2937989E+00[-0.424E+00,-0.164E+00]  d Energy =-0.2943465E+00 0.548E-03
 d Force = 0.1014494E+02[ 0.806E+01, 0.122E+02]  d Ewald  = 0.1014512E+02-0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.015627  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.616939 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5311: real time    0.5799
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4635.00       4588.88

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5212: real time   15.7738


--------------------------------------- Iteration   3815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7852: real time    3.7856
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9164: real time    3.9433

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3102268E+00  (-0.4975460E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5954112 magnetization 

  free energy =  -0.143670537883E+04  energy without entropy=  -0.143663388677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0700
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6466: real time    3.6470
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7769: real time    3.8119

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7355763E-02  (-0.7993109E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5877256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.1906  2.0445  2.0445  1.8440  1.8440  1.6461  1.3396  1.3396  1.1381  1.1381
  1.0815  1.0815  0.7884  0.7884  0.6423  0.6423  0.7163  0.7163  0.6887  0.4110
  0.4110  0.5750  0.5750  0.4150  0.4150  0.2388  0.2388  0.4560  0.4560  0.2912
  0.3177  0.3892  0.3892  0.4794  0.4634  0.4087  0.4087  0.4063  0.4063

  free energy =  -0.143671273459E+04  energy without entropy=  -0.143664129489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4151: real time    3.4154
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.5555: real time    3.5789

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3094500E-03  (-0.4481709E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5898205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  2.2017  2.1152  2.1152  1.7401  1.7401  1.3014  1.3014  1.1039  1.1039  1.1652
  1.1652  0.7937  0.7937  0.7213  0.7213  0.6140  0.6140  0.3267  0.3267  0.4737
  0.4737  0.6161  0.5955  0.2549  0.2549  0.2972  0.2972  0.4588  0.4588  0.4114
  0.4114  0.3560  0.4201  0.3917  0.3917

  free energy =  -0.143671304404E+04  energy without entropy=  -0.143664166321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3815(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0886
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1568: real time    2.1570
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2215: real time    2.2734

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2276520E-04  (-0.5209651E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5898205 magnetization 

  free energy =  -0.143671306681E+04  energy without entropy=  -0.143664180731E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17433.26408-16858.08809-17070.96007   113.84704  -145.01632    14.43635
  Hartree  2383.21195  2827.36287  2659.28947    68.79386  -170.91435   -33.51840
  E(xc)   -3987.14924 -3989.28040 -3987.44370     2.60689     0.08589     0.87273
  Local    2745.50707  1736.48764  2112.01777  -181.65395   314.64534    21.71719
  n-local -2672.66566 -2672.66566 -2672.66566     0.00000     0.00000     0.00000
  augment  1409.06544  1409.06544  1409.06544     0.00000     0.00000     0.00000
  Kinetic 10499.03172 10488.81540 10491.70701    -1.10575     6.59512     1.69374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.89428   -33.93430   -34.62121     2.48808     5.39568     5.20161
  in kB     -22.65636   -24.10551   -24.59346     1.76743     3.83286     3.69501
  external pressure =      -23.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -5.18 kB
  Total+kin.    -4.426      -6.721      -4.400       0.280       2.809       3.787


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.71306681 eV

  energy  without entropy=    -1436.64180731  energy(sigma->0) =    -1436.68931364
 
 d Force =-0.3020680E+00[-0.431E+00,-0.173E+00]  d Energy =-0.3025598E+00 0.492E-03
 d Force = 0.1023254E+02[ 0.813E+01, 0.123E+02]  d Ewald  = 0.1023276E+02-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.713067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.314379 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5325: real time    0.5904
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4640.34       4588.88

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4364: real time   15.6980


--------------------------------------- Iteration   3816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0669
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.7592: real time    3.7596
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8902: real time    3.9185

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3173401E+00  (-0.4710296E-02)
 number of electron     896.0000296 magnetization 
 augmentation part      199.5940987 magnetization 

  free energy =  -0.143639570395E+04  energy without entropy=  -0.143633141523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6413: real time    3.6416
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7721: real time    3.8090

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7610356E-02  (-0.8288040E-02)
 number of electron     896.0000296 magnetization 
 augmentation part      199.5917949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.2176  2.1274  2.1274  1.7136  1.7136  1.3047  1.3047  1.2487  1.2487  1.1067
  1.1067  0.8737  0.8737  0.6910  0.6910  0.7730  0.7730  0.6350  0.6350  0.5189
  0.5189  0.3320  0.3320  0.4165  0.4165  0.2570  0.2570  0.4242  0.4242  0.2978
  0.3182  0.3182  0.4263  0.4263  0.3785  0.3785  0.4209

  free energy =  -0.143640331431E+04  energy without entropy=  -0.143633892148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0687
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4276: real time    3.4279
       DOS:  cpu time    0.0019: real time    0.2775
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5596: real time    3.8672

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3191919E-03  (-0.4709441E-03)
 number of electron     896.0000296 magnetization 
 augmentation part      199.5949150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8156
  2.1744  2.1260  2.1260  1.7481  1.7481  1.3696  1.3696  1.3018  1.3018  1.0961
  1.0961  0.8745  0.8745  0.8304  0.8304  0.6780  0.6780  0.4974  0.4974  0.6336
  0.6336  0.3425  0.3425  0.2434  0.2434  0.5312  0.5312  0.4502  0.4502  0.3897
  0.3897  0.3082  0.3082  0.3113  0.4180  0.4180  0.4173  0.4133

  free energy =  -0.143640363350E+04  energy without entropy=  -0.143633925127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3816(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0789
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2277: real time    2.2279
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2924: real time    2.3349

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1557442E-04  (-0.5535721E-04)
 number of electron     896.0000296 magnetization 
 augmentation part      199.5949150 magnetization 

  free energy =  -0.143640364907E+04  energy without entropy=  -0.143633915212E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5741: real time    0.5743
    STRESS:  cpu time    0.2057: real time    0.2057
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17421.90626-16865.80422-17084.81392   119.88281  -127.47082    13.80155
  Hartree  2389.66603  2819.09238  2649.94700    71.53304  -158.77112   -35.95214
  E(xc)   -3987.29677 -3989.52150 -3987.57978     2.59396     0.17549     1.02920
  Local    2727.97286  1752.49888  2135.21671  -189.86532   284.96741    24.64486
  n-local -2672.29833 -2672.29833 -2672.29833     0.00000     0.00000     0.00000
  augment  1409.13300  1409.13300  1409.13300     0.00000     0.00000     0.00000
  Kinetic 10498.78042 10489.87004 10492.03265    -1.59270     6.62738     1.85086
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.58052   -32.66121   -33.99416     2.55178     5.52833     5.37432
  in kB     -22.43348   -23.20116   -24.14803     1.81268     3.92710     3.81769
  external pressure =      -23.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -4.66 kB
  Total+kin.    -4.232      -5.849      -3.899       0.325       3.168       4.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.40364907 eV

  energy  without entropy=    -1436.33915212  energy(sigma->0) =    -1436.38215009
 
 d Force =-0.3090908E+00[-0.438E+00,-0.180E+00]  d Energy =-0.3094177E+00 0.327E-03
 d Force = 0.1021215E+02[ 0.811E+01, 0.123E+02]  d Ewald  = 0.1021239E+02-0.247E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.403649  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.004962 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5414: real time    0.5917
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4643.02       4589.58

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5098: real time   16.0383


--------------------------------------- Iteration   3817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0700
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7414: real time    3.7417
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time    3.9018

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3233775E+00  (-0.4785070E-02)
 number of electron     896.0000346 magnetization 
 augmentation part      199.6040518 magnetization 

  free energy =  -0.143608025597E+04  energy without entropy=  -0.143602545416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6195: real time    3.6198
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7572: real time    3.7815

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7846968E-02  (-0.8461373E-02)
 number of electron     896.0000346 magnetization 
 augmentation part      199.5987698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.1251  2.1251  2.0552  1.8355  1.4619  1.3133  1.3133  1.1027  1.1027  1.0395
  1.0395  1.0552  0.7798  0.7798  0.5943  0.5943  0.6579  0.6579  0.1964  0.4476
  0.4476  0.5826  0.3093  0.3093  0.3084  0.3084  0.4221  0.4221  0.4663  0.4663
  0.4505  0.4200  0.4200  0.3676  0.3676

  free energy =  -0.143608810294E+04  energy without entropy=  -0.143603318839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0704
    SETDIJ:  cpu time    0.0270: real time    0.0272
     EDDAV:  cpu time    3.5376: real time    3.5380
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6698: real time    3.7037

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3682601E-03  (-0.4766129E-03)
 number of electron     896.0000346 magnetization 
 augmentation part      199.6016031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.1382  2.1382  2.0582  1.8100  1.4462  1.3407  1.3407  1.2100  1.0718  1.0718
  1.0494  1.0494  0.7627  0.7627  0.5948  0.5948  0.7130  0.6976  0.5405  0.5405
  0.1981  0.4228  0.4228  0.5888  0.3099  0.3099  0.3182  0.3182  0.4278  0.4278
  0.4565  0.4368  0.4368  0.3841  0.3841  0.3639

  free energy =  -0.143608847120E+04  energy without entropy=  -0.143603378854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3817(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0716
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1987: real time    2.1990
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2639: real time    2.2992

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1417664E-04  (-0.5591048E-04)
 number of electron     896.0000346 magnetization 
 augmentation part      199.6016031 magnetization 

  free energy =  -0.143608848538E+04  energy without entropy=  -0.143603375158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5597: real time    0.5616
    STRESS:  cpu time    0.2008: real time    0.2009
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17408.59216-16874.30527-17099.72788   124.93216  -110.51204    12.52457
  Hartree  2397.33787  2810.51105  2639.99324    73.76752  -146.99073   -38.96481
  E(xc)   -3987.46002 -3989.77772 -3987.73187     2.57915     0.26628     1.17592
  Local    2707.40167  1769.63270  2160.10637  -196.67636   256.32414    28.74742
  n-local -2671.93317 -2671.93317 -2671.93317     0.00000     0.00000     0.00000
  augment  1409.20168  1409.20168  1409.20168     0.00000     0.00000     0.00000
  Kinetic 10498.48658 10491.05695 10492.44975    -2.00193     6.58203     2.10343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.18903   -31.24526   -33.27337     2.60055     5.66968     5.58654
  in kB     -22.15538   -22.19532   -23.63601     1.84732     4.02750     3.96845
  external pressure =      -22.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -4.06 kB
  Total+kin.    -3.943      -4.893      -3.353       0.375       3.518       4.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.08848538 eV

  energy  without entropy=    -1436.03375158  energy(sigma->0) =    -1436.07024078
 
 d Force =-0.3149084E+00[-0.444E+00,-0.186E+00]  d Energy =-0.3151637E+00 0.255E-03
 d Force = 0.1010101E+02[ 0.799E+01, 0.122E+02]  d Ewald  = 0.1010131E+02-0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.088485  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.689798 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5476: real time    0.5968
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4642.17       4586.91

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5428: real time   15.7910


--------------------------------------- Iteration   3818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0668
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7936: real time    3.7941
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9256: real time    3.9510

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3297833E+00  (-0.6584494E-02)
 number of electron     896.0000279 magnetization 
 augmentation part      199.6104337 magnetization 

  free energy =  -0.143575868793E+04  energy without entropy=  -0.143571524980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0647
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6224: real time    3.6245
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7531: real time    3.7840

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9767485E-02  (-0.1039454E-01)
 number of electron     896.0000279 magnetization 
 augmentation part      199.6057511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.1171  2.1171  2.0378  1.8217  1.4321  1.4321  1.2778  1.2778  1.2468  1.1464
  1.0242  1.0242  0.7561  0.7561  0.8394  0.8394  0.6313  0.6313  0.5962  0.5962
  0.4399  0.4399  0.6014  0.6014  0.2227  0.3019  0.3019  0.4243  0.4243  0.3103
  0.3103  0.4490  0.4490  0.3888  0.3888  0.3483  0.3610  0.3946

  free energy =  -0.143576845541E+04  energy without entropy=  -0.143572516425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0681
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4861: real time    3.4864
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0608
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6247: real time    3.6529

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4389893E-03  (-0.5889227E-03)
 number of electron     896.0000279 magnetization 
 augmentation part      199.6064677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.1101  2.1101  2.0066  1.9235  1.4535  1.4535  1.2821  1.2821  1.2513  1.2513
  1.0150  1.0150  0.8608  0.8608  0.8176  0.8176  0.6361  0.6361  0.6103  0.6103
  0.5979  0.5979  0.4417  0.4417  0.2172  0.4442  0.4442  0.3103  0.3103  0.3007
  0.3007  0.3728  0.3728  0.4408  0.4408  0.3438  0.3993  0.3750  0.3750

  free energy =  -0.143576889440E+04  energy without entropy=  -0.143572551402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3818(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0706
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3714: real time    2.3716
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4441: real time    2.4693

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2153977E-04  (-0.7050784E-04)
 number of electron     896.0000279 magnetization 
 augmentation part      199.6064677 magnetization 

  free energy =  -0.143576891594E+04  energy without entropy=  -0.143572576993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5683: real time    0.5686
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0669: real time    0.0671
    FORHAR:  cpu time    0.0430: real time    0.0432
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17393.47261-16883.45258-17115.61703   129.02199   -94.31087    10.62878
  Hartree  2405.86738  2801.63604  2629.52074    75.25934  -135.75914   -42.35353
  E(xc)   -3987.65365 -3990.06159 -3987.90841     2.56888     0.35753     1.30980
  Local    2684.25388  1787.72593  2186.53051  -201.78356   229.04790    33.75043
  n-local -2671.65910 -2671.65910 -2671.65910     0.00000     0.00000     0.00000
  augment  1409.22826  1409.22826  1409.22826     0.00000     0.00000     0.00000
  Kinetic 10498.17462 10492.42193 10492.97874    -2.36375     6.44420     2.45403
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.89270   -29.79260   -32.55778     2.70290     5.77962     5.78951
  in kB     -21.94488   -21.16342   -23.12768     1.92003     4.10560     4.11263
  external pressure =      -22.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -3.48 kB
  Total+kin.    -3.682      -3.924      -2.836       0.479       3.830       4.497


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.76891594 eV

  energy  without entropy=    -1435.72576993  energy(sigma->0) =    -1435.75453394
 
 d Force =-0.3193076E+00[-0.448E+00,-0.191E+00]  d Energy =-0.3195694E+00 0.262E-03
 d Force = 0.9916445E+01[ 0.781E+01, 0.120E+02]  d Ewald  = 0.9916813E+01-0.368E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.768916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.370229 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5299: real time    0.5899
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4642.03       4586.91

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7228: real time   15.9722


--------------------------------------- Iteration   3819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0685
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7696: real time    3.7700
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8970: real time    3.9275

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3311077E+00  (-0.5013706E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6144557 magnetization 

  free energy =  -0.143543778667E+04  energy without entropy=  -0.143540678259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0737
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6161: real time    3.6164
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7454: real time    3.7843

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7914045E-02  (-0.8556399E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6133432 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8097
  2.2294  2.0594  1.9641  1.7774  1.5472  1.5472  1.3441  1.2478  1.2478  1.1208
  0.9310  0.9310  0.8598  0.7981  0.7981  0.6526  0.6526  0.4619  0.4619  0.5010
  0.5010  0.2278  0.2883  0.2883  0.5082  0.4265  0.4265  0.2958  0.2958  0.3578
  0.3578  0.3359  0.4586  0.4166  0.4166  0.4144

  free energy =  -0.143544570071E+04  energy without entropy=  -0.143541463054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4562: real time    3.4566
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5867: real time    3.6197

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3677820E-03  (-0.5041523E-03)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6130423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8119
  2.2336  2.0422  1.9908  1.7742  1.5730  1.5730  1.3026  1.3026  1.2483  1.2483
  0.9108  0.9108  0.8493  0.8493  0.8660  0.6904  0.6904  0.4637  0.4637  0.5674
  0.5674  0.2209  0.2926  0.2926  0.4348  0.4348  0.2950  0.2950  0.4573  0.4573
  0.3534  0.3534  0.3358  0.4237  0.4237  0.4381  0.4144

  free energy =  -0.143544606849E+04  energy without entropy=  -0.143541497780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3819(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0708
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1722: real time    2.1724
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2445: real time    2.2711

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3328375E-04  (-0.5423039E-04)
 number of electron     896.0000016 magnetization 
 augmentation part      199.6130423 magnetization 

  free energy =  -0.143544610178E+04  energy without entropy=  -0.143541492676E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5683: real time    0.5686
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17376.72207-16893.11350-17132.38107   132.18651   -79.03885     8.13340
  Hartree  2415.53610  2792.34846  2618.43330    76.33346  -125.18541   -46.04066
  E(xc)   -3987.87238 -3990.37124 -3988.10855     2.55949     0.44737     1.43218
  Local    2658.43636  1806.76187  2214.45740  -205.57937   203.39571    39.58766
  n-local -2671.47454 -2671.47454 -2671.47454     0.00000     0.00000     0.00000
  augment  1409.23563  1409.23563  1409.23563     0.00000     0.00000     0.00000
  Kinetic 10497.89163 10493.96502 10493.63775    -2.67432     6.22886     2.87310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.60075   -28.27977   -31.83156     2.82577     5.84768     5.98568
  in kB     -21.73749   -20.08877   -22.61181     2.00731     4.15395     4.25198
  external pressure =      -21.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.88 kB
  Total+kin.    -3.386      -2.921      -2.339       0.613       4.093       4.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.44610178 eV

  energy  without entropy=    -1435.41492676  energy(sigma->0) =    -1435.43571010
 
 d Force =-0.3222603E+00[-0.451E+00,-0.194E+00]  d Energy =-0.3228142E+00 0.554E-03
 d Force = 0.9674643E+01[ 0.758E+01, 0.118E+02]  d Ewald  = 0.9675051E+01-0.409E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.446102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.047414 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5292: real time    0.6059
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4642.03       4587.75

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4344: real time   15.7268


--------------------------------------- Iteration   3820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0715
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7440: real time    3.7443
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8734: real time    3.9060

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3325636E+00  (-0.4836800E-02)
 number of electron     895.9999707 magnetization 
 augmentation part      199.6232509 magnetization 

  free energy =  -0.143511350488E+04  energy without entropy=  -0.143509278833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0714
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6331: real time    3.6334
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7640: real time    3.7995

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8216122E-02  (-0.8843203E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.6222627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.2325  2.0114  2.0114  1.7037  1.5355  1.5355  1.3945  1.3945  1.2371  1.2371
  1.1343  0.9619  0.9619  0.8337  0.8337  0.7711  0.7711  0.4633  0.4633  0.6015
  0.6015  0.5547  0.5547  0.2101  0.4419  0.4419  0.2816  0.2816  0.2805  0.3334
  0.3334  0.4224  0.4224  0.3474  0.3474  0.4296  0.3846  0.3846  0.4057

  free energy =  -0.143512172100E+04  energy without entropy=  -0.143510100312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0681
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5546: real time    3.5550
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6919: real time    3.7167

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3783507E-03  (-0.5224408E-03)
 number of electron     895.9999708 magnetization 
 augmentation part      199.6212236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1332  1.9210  1.9210  1.9068  1.5305  1.5305  1.2906  1.2906  1.1550  1.1550
  0.8536  0.8536  0.8101  0.8101  0.7504  0.7504  0.6075  0.5440  0.5440  0.4177
  0.4177  0.4494  0.4494  0.2759  0.2759  0.2446  0.4220  0.4220  0.3316  0.3316
  0.3120  0.4295  0.3535  0.3870  0.3870

  free energy =  -0.143512209935E+04  energy without entropy=  -0.143510159487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3820(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0683
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1942: real time    2.1946
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2674: real time    2.2908

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3179818E-04  (-0.5684745E-04)
 number of electron     895.9999708 magnetization 
 augmentation part      199.6212236 magnetization 

  free energy =  -0.143512213115E+04  energy without entropy=  -0.143510162960E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5700: real time    0.5703
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0062: real time    0.0062
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.53778-16903.16696-17149.90234   134.46786   -64.86503     5.05235
  Hartree  2426.13633  2783.05491  2607.03518    76.64859  -115.51699   -50.07124
  E(xc)   -3988.11465 -3990.70022 -3988.33122     2.55280     0.53866     1.54284
  Local    2630.47811  1826.32899  2243.53832  -207.73892   179.81341    46.27306
  n-local -2671.37865 -2671.37865 -2671.37865     0.00000     0.00000     0.00000
  augment  1409.23828  1409.23828  1409.23828     0.00000     0.00000     0.00000
  Kinetic 10497.61702 10495.62805 10494.39679    -2.96267     5.93200     3.33187
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.19282   -26.62709   -31.03511     2.96767     5.90206     6.12888
  in kB     -21.44772   -18.91477   -22.04604     2.10811     4.19258     4.35370
  external pressure =      -20.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.21 kB
  Total+kin.    -2.972      -1.823      -1.822       0.773       4.325       4.906


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.12213115 eV

  energy  without entropy=    -1435.10162960  energy(sigma->0) =    -1435.11529730
 
 d Force =-0.3234284E+00[-0.452E+00,-0.195E+00]  d Energy =-0.3239706E+00 0.542E-03
 d Force = 0.9389735E+01[ 0.730E+01, 0.115E+02]  d Ewald  = 0.9390234E+01-0.499E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.122131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.723444 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5298: real time    0.5874
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4642.03       4585.36

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5565: real time   15.8089


--------------------------------------- Iteration   3821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0665
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7362: real time    3.7365
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8653: real time    3.8926

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3307592E+00  (-0.4579530E-02)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6322661 magnetization 

  free energy =  -0.143479134015E+04  energy without entropy=  -0.143477827107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0701
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8183

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7617145E-02  (-0.8211392E-02)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6289093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.2941  1.9125  1.9125  1.9003  1.5467  1.5467  1.3366  1.3366  1.2060  1.2060
  0.8965  0.8965  0.9647  0.9647  0.7841  0.7841  0.4299  0.4299  0.5934  0.5609
  0.5609  0.4546  0.4546  0.4815  0.4815  0.4341  0.4341  0.2429  0.2937  0.2937
  0.2808  0.3330  0.3330  0.3210  0.3924  0.3924  0.3643

  free energy =  -0.143479895730E+04  energy without entropy=  -0.143478612927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0691
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time    3.4490: real time    3.4494
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5810: real time    3.6139

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3175245E-03  (-0.4632580E-03)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6290729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.2983  1.9155  1.9155  1.9007  1.5303  1.5303  1.3323  1.3323  1.2297  1.2297
  0.9946  0.9946  0.8342  0.8342  0.7874  0.7874  0.4359  0.4359  0.5799  0.5799
  0.5736  0.5736  0.3017  0.3017  0.2524  0.4559  0.4559  0.4576  0.4576  0.3903
  0.3903  0.3302  0.3302  0.3214  0.4101  0.3454  0.3904  0.3679

  free energy =  -0.143479927482E+04  energy without entropy=  -0.143478625694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3821(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0730
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1894: real time    2.1896
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2533: real time    2.2910

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3524910E-04  (-0.4870129E-04)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6290729 magnetization 

  free energy =  -0.143479931007E+04  energy without entropy=  -0.143478636259E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.13415-16913.50509-17168.04683   135.90981   -51.95332     1.39460
  Hartree  2437.04447  2773.47865  2595.48422    76.38523  -106.68249   -54.45825
  E(xc)   -3988.37638 -3991.04459 -3988.57334     2.55058     0.62556     1.64524
  Local    2601.07381  1846.48626  2273.37268  -208.43784   158.33368    53.82539
  n-local -2671.42748 -2671.42748 -2671.42748     0.00000     0.00000     0.00000
  augment  1409.23473  1409.23473  1409.23473     0.00000     0.00000     0.00000
  Kinetic 10497.46112 10497.48351 10495.33619    -3.25949     5.58449     3.79561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.75536   -24.92549   -30.25131     3.14829     5.90792     6.20258
  in kB     -21.13696   -17.70603   -21.48926     2.23642     4.19674     4.40605
  external pressure =      -20.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -1.51 kB
  Total+kin.    -2.503      -0.692      -1.346       0.974       4.499       5.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.79931007 eV

  energy  without entropy=    -1434.78636259  energy(sigma->0) =    -1434.79499424
 
 d Force =-0.3223296E+00[-0.450E+00,-0.194E+00]  d Energy =-0.3228211E+00 0.491E-03
 d Force = 0.9078444E+01[ 0.701E+01, 0.111E+02]  d Ewald  = 0.9079008E+01-0.565E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.799310  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.400623 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5396: real time    0.5886
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4641.19       4586.06

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4556: real time   15.7075


--------------------------------------- Iteration   3822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0716
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7443: real time    3.7447
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8764: real time    3.9075

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3275520E+00  (-0.5436170E-02)
 number of electron     895.9999589 magnetization 
 augmentation part      199.6402930 magnetization 

  free energy =  -0.143447172283E+04  energy without entropy=  -0.143446201075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0739
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6237: real time    3.6240
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.7924

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8592066E-02  (-0.9220166E-02)
 number of electron     895.9999589 magnetization 
 augmentation part      199.6414716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2676  1.9257  1.8123  1.6229  1.6229  1.3953  1.3953  1.1756  1.1756  1.0625
  0.8642  0.8642  0.7358  0.7358  0.8690  0.7115  0.4328  0.4328  0.2718  0.2718
  0.5493  0.5493  0.4341  0.4341  0.2830  0.2830  0.3646  0.3646  0.4523  0.4523
  0.4961  0.4961  0.3821  0.3821  0.3405

  free energy =  -0.143448031489E+04  energy without entropy=  -0.143447074740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0732
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4976: real time    3.4979
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6384: real time    3.6648

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4141799E-03  (-0.5238346E-03)
 number of electron     895.9999589 magnetization 
 augmentation part      199.6405610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.2601  1.9262  1.8091  1.6103  1.5508  1.5508  1.4313  1.2199  1.2199  1.0472
  0.7864  0.7864  0.8648  0.8170  0.8170  0.7522  0.5934  0.5934  0.4157  0.4157
  0.4431  0.4431  0.2605  0.2605  0.5225  0.5225  0.5138  0.3775  0.3775  0.2803
  0.2803  0.4122  0.4122  0.3371  0.3855  0.3855

  free energy =  -0.143448072907E+04  energy without entropy=  -0.143447116904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3822(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0636
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2215: real time    2.2217
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2933: real time    2.3135

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3814704E-04  (-0.5327109E-04)
 number of electron     895.9999589 magnetization 
 augmentation part      199.6405610 magnetization 

  free energy =  -0.143448076722E+04  energy without entropy=  -0.143447113588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.74303-16924.03818-17186.66232   136.55763   -40.45690    -2.83453
  Hartree  2448.86194  2764.09342  2583.74804    75.64980   -98.90695   -59.18279
  E(xc)   -3988.65411 -3991.39838 -3988.82971     2.55453     0.70945     1.73914
  Local    2569.99348  1866.78676  2303.97822  -207.85426   139.33969    62.23148
  n-local -2671.61617 -2671.61617 -2671.61617     0.00000     0.00000     0.00000
  augment  1409.24186  1409.24186  1409.24186     0.00000     0.00000     0.00000
  Kinetic 10497.40759 10499.43180 10496.37136    -3.57026     5.19232     4.23231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.13993   -23.13037   -29.40020     3.33744     5.87762     6.18561
  in kB     -20.69979   -16.43085   -20.88468     2.37078     4.17522     4.39400
  external pressure =      -19.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -0.74 kB
  Total+kin.    -1.877       0.509      -0.855       1.191       4.624       5.078


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.48076722 eV

  energy  without entropy=    -1434.47113588  energy(sigma->0) =    -1434.47755678
 
 d Force =-0.3181358E+00[-0.445E+00,-0.191E+00]  d Energy =-0.3185428E+00 0.407E-03
 d Force = 0.8756728E+01[ 0.670E+01, 0.108E+02]  d Ewald  = 0.8757382E+01-0.654E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0953


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.480767  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.082080 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5218: real time    0.5740
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4641.05       4585.22

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5125: real time   15.7363


--------------------------------------- Iteration   3823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0631
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7753: real time    3.7757
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    3.9296

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3192435E+00  (-0.4978870E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6551124 magnetization 

  free energy =  -0.143416148560E+04  energy without entropy=  -0.143415034423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0609
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6503: real time    3.6506
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    3.8059

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8159288E-02  (-0.8737005E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6529197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.2907  1.9227  1.8073  1.6453  1.6453  1.4880  1.4880  1.2139  1.2139  0.8858
  0.8858  0.9993  0.8787  0.8787  0.6327  0.6327  0.7367  0.7367  0.4335  0.4335
  0.6223  0.2547  0.2547  0.4576  0.4576  0.5566  0.4347  0.4347  0.3695  0.3695
  0.2836  0.3162  0.3162  0.3644  0.4035  0.4035  0.4700  0.4700

  free energy =  -0.143416964489E+04  energy without entropy=  -0.143415876369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0611
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3481: real time    3.3484
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4872: real time    3.5060

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3637560E-03  (-0.4730600E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6532160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.2920  1.9354  1.7940  1.6283  1.6283  1.4835  1.4835  1.2238  1.2238  0.9653
  0.9653  1.0537  0.8569  0.8569  0.6905  0.6905  0.7681  0.7354  0.4319  0.4319
  0.6193  0.2568  0.2568  0.4544  0.4544  0.2806  0.2806  0.5068  0.5068  0.3699
  0.3699  0.3955  0.3955  0.4415  0.4415  0.4667  0.3885  0.3530  0.3530

  free energy =  -0.143417000864E+04  energy without entropy=  -0.143415926419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3823(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0616
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2618: real time    2.2620
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3333: real time    2.3512

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3445560E-04  (-0.5266429E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.6532160 magnetization 

  free energy =  -0.143417004310E+04  energy without entropy=  -0.143415930542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5679: real time    0.5681
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.60919-16934.69134-17205.58005   136.45287   -30.51474    -7.63252
  Hartree  2461.13683  2754.83040  2571.67717    74.38807   -92.17040   -64.25250
  E(xc)   -3988.94779 -3991.75775 -3989.10544     2.56492     0.78568     1.82830
  Local    2537.83445  1887.16371  2335.26983  -205.94479   122.91370    71.51838
  n-local -2671.94219 -2671.94219 -2671.94219     0.00000     0.00000     0.00000
  augment  1409.25283  1409.25283  1409.25283     0.00000     0.00000     0.00000
  Kinetic 10497.49981 10501.43514 10497.55141    -3.90769     4.78895     4.61131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.40674   -21.34068   -28.50793     3.55339     5.80319     6.07296
  in kB     -20.17896   -15.15953   -20.25084     2.52418     4.12234     4.31398
  external pressure =      -18.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      0.07 kB
  Total+kin.    -1.138       1.713      -0.366       1.437       4.693       5.048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.17004310 eV

  energy  without entropy=    -1434.15930542  energy(sigma->0) =    -1434.16646387
 
 d Force =-0.3104735E+00[-0.437E+00,-0.184E+00]  d Energy =-0.3107241E+00 0.251E-03
 d Force = 0.8436448E+01[ 0.640E+01, 0.105E+02]  d Ewald  = 0.8437198E+01-0.751E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1250


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.170043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.771356 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5359: real time    0.5910
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4644.70       4584.80

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4662: real time   15.7004


--------------------------------------- Iteration   3824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0607
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7577: real time    3.7581
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8860: real time    3.9096

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3068803E+00  (-0.4454679E-02)
 number of electron     896.0000110 magnetization 
 augmentation part      199.6680319 magnetization 

  free energy =  -0.143386312839E+04  energy without entropy=  -0.143384700267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0664
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6550: real time    3.6554
       DOS:  cpu time    0.0022: real time    0.0116
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    3.8264

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7421871E-02  (-0.8064295E-02)
 number of electron     896.0000109 magnetization 
 augmentation part      199.6656973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1280  1.9651  1.7485  1.7485  1.6697  1.5265  1.2559  1.2559  1.0452  1.0452
  1.0974  0.7421  0.7421  0.8038  0.7162  0.6121  0.6121  0.4293  0.4293  0.5185
  0.5185  0.4983  0.4719  0.4719  0.4251  0.4251  0.2734  0.2734  0.2810  0.2810
  0.3520  0.3520  0.3377  0.4029  0.4029  0.4055

  free energy =  -0.143387055026E+04  energy without entropy=  -0.143385455794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0624
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.4118: real time    3.4121
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5446: real time    3.5708

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3188683E-03  (-0.4787764E-03)
 number of electron     896.0000109 magnetization 
 augmentation part      199.6659500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.1278  1.9748  1.7105  1.7105  1.7172  1.5772  1.1960  1.1960  1.2044  1.2044
  1.0263  0.7793  0.7793  0.6680  0.6680  0.7730  0.7730  0.4289  0.4289  0.5345
  0.5345  0.4429  0.4429  0.2780  0.2780  0.2764  0.2764  0.4750  0.4750  0.4655
  0.3478  0.3478  0.3369  0.3940  0.3940  0.4050  0.4050

  free energy =  -0.143387086913E+04  energy without entropy=  -0.143385475515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3824(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1730: real time    2.1732
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2472: real time    2.2694

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2188000E-04  (-0.5241310E-04)
 number of electron     896.0000109 magnetization 
 augmentation part      199.6659500 magnetization 

  free energy =  -0.143387089101E+04  energy without entropy=  -0.143385489063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.98710-16945.40637-17224.61553   135.63384   -22.25065   -12.99669
  Hartree  2473.45310  2745.67194  2559.86882    72.61762   -86.59603   -69.42595
  E(xc)   -3989.26625 -3992.12818 -3989.40455     2.58347     0.85099     1.91460
  Local    2505.18074  1907.50656  2366.39259  -202.75414   109.23656    81.40954
  n-local -2672.36339 -2672.36339 -2672.36339     0.00000     0.00000     0.00000
  augment  1409.24229  1409.24229  1409.24229     0.00000     0.00000     0.00000
  Kinetic 10497.79916 10503.46083 10498.81978    -4.28204     4.38074     4.89730
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.57292   -19.64780   -27.69147     3.79875     5.62162     5.79880
  in kB     -19.58665   -13.95697   -19.67086     2.69847     3.99337     4.11923
  external pressure =      -17.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      0.86 kB
  Total+kin.    -0.304       2.855       0.040       1.710       4.661       4.894


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.87089101 eV

  energy  without entropy=    -1433.85489063  energy(sigma->0) =    -1433.86555755
 
 d Force =-0.2989618E+00[-0.425E+00,-0.173E+00]  d Energy =-0.2991521E+00 0.190E-03
 d Force = 0.8127635E+01[ 0.611E+01, 0.101E+02]  d Ewald  = 0.8128514E+01-0.879E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.870891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.472204 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5308: real time    0.5829
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4646.95       4582.12

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4240: real time   15.6434


--------------------------------------- Iteration   3825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0664
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7041: real time    3.7044
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8321: real time    3.8611

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2906141E+00  (-0.4221665E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.6782324 magnetization 

  free energy =  -0.143358025499E+04  energy without entropy=  -0.143355632491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6328: real time    3.6331
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7638: real time    3.7946

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7051800E-02  (-0.7724253E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.6775344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.0685  1.9905  1.7927  1.7927  1.6531  1.6531  1.2341  1.2341  1.2037  1.2037
  1.0920  0.8669  0.8669  0.8419  0.8419  0.6794  0.6794  0.5890  0.5890  0.4437
  0.4437  0.2163  0.4712  0.4712  0.3392  0.3392  0.2921  0.2921  0.3404  0.3404
  0.4372  0.4372  0.4721  0.4721  0.4724  0.3909  0.3909  0.3565  0.3972

  free energy =  -0.143358730679E+04  energy without entropy=  -0.143356357425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0626
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4283: real time    3.4286
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5588: real time    3.5865

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3490105E-03  (-0.4458800E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.6777005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0790  1.9020  1.7316  1.7316  1.4846  1.3290  1.3290  1.2328  1.2328  1.0339
  0.8407  0.8407  0.6829  0.6829  0.6006  0.6006  0.5602  0.5602  0.5605  0.3940
  0.3940  0.4443  0.4443  0.2538  0.3119  0.3119  0.4843  0.4843  0.3773  0.3773
  0.3312  0.3312  0.3252  0.3829  0.3829

  free energy =  -0.143358765580E+04  energy without entropy=  -0.143356386350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3825(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0612
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.2126: real time    2.2129
       DOS:  cpu time    0.0021: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    2.2771: real time    2.3046

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3014861E-04  (-0.5060328E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.6777005 magnetization 

  free energy =  -0.143358768595E+04  energy without entropy=  -0.143356393655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1970: real time    0.1971
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.13712-16956.13824-17243.57168   134.13154   -15.76805   -18.92470
  Hartree  2486.24954  2736.30156  2547.99015    70.23110   -81.98084   -74.91817
  E(xc)   -3989.61393 -3992.50473 -3989.73502     2.60337     0.90369     1.99793
  Local    2471.77276  1928.12443  2397.49277  -198.23274    98.21141    92.15328
  n-local -2672.85755 -2672.85755 -2672.85755     0.00000     0.00000     0.00000
  augment  1409.20049  1409.20049  1409.20049     0.00000     0.00000     0.00000
  Kinetic 10498.25326 10505.35324 10500.17473    -4.66644     3.98738     5.11313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.76404   -18.15227   -26.93759     4.06683     5.35360     5.42146
  in kB     -19.01205   -12.89462   -19.13534     2.88890     3.80297     3.85118
  external pressure =      -17.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.59 kB
  Total+kin.     0.533       3.867       0.373       2.006       4.544       4.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.58768595 eV

  energy  without entropy=    -1433.56393655  energy(sigma->0) =    -1433.57976948
 
 d Force =-0.2831004E+00[-0.408E+00,-0.158E+00]  d Energy =-0.2832051E+00 0.105E-03
 d Force = 0.7837031E+01[ 0.584E+01, 0.983E+01]  d Ewald  = 0.7838059E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.587686  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.188999 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5305: real time    0.5835
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4648.92       4582.97

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3742: real time   15.6109


--------------------------------------- Iteration   3826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7596: real time    3.7599
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9113

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2709814E+00  (-0.4695283E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6895100 magnetization 

  free energy =  -0.143331667440E+04  energy without entropy=  -0.143328441664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0644
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6620: real time    3.6622
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8211

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7572537E-02  (-0.8256719E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6902066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.0462  1.7803  1.7803  1.7976  1.4985  1.3086  1.3086  1.3045  1.3045  1.1150
  0.8690  0.8690  0.8014  0.8014  0.6121  0.6121  0.5977  0.5977  0.5827  0.5827
  0.4533  0.4533  0.3807  0.3807  0.4457  0.4457  0.4801  0.3018  0.3018  0.3204
  0.3204  0.4151  0.4151  0.3386  0.3386  0.3906  0.3687

  free energy =  -0.143332424694E+04  energy without entropy=  -0.143329208651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0638
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3811: real time    3.3814
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5192: real time    3.5395

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3543671E-03  (-0.4896189E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6899411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0444  1.8402  1.8402  1.7190  1.7190  1.3235  1.3235  1.3119  1.3119  1.0768
  0.8760  0.8760  0.7826  0.7826  0.6032  0.6032  0.6102  0.6102  0.5972  0.5446
  0.5446  0.4431  0.4431  0.3779  0.3779  0.4720  0.4485  0.4485  0.4181  0.4181
  0.3013  0.3013  0.3232  0.3232  0.2941  0.3898  0.3465  0.3465

  free energy =  -0.143332460130E+04  energy without entropy=  -0.143329269456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3826(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0648
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2001: real time    2.2003
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2725: real time    2.2929

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2076237E-04  (-0.5536109E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6899411 magnetization 

  free energy =  -0.143332462206E+04  energy without entropy=  -0.143329266824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5678: real time    0.5680
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.32090-16966.85248-17262.24158   131.96571   -11.14712   -25.41177
  Hartree  2498.79635  2727.18512  2536.31028    67.26644   -78.80013   -80.73641
  E(xc)   -3989.97452 -3992.87158 -3990.07894     2.62927     0.94478     2.08315
  Local    2438.63906  1948.50210  2428.09735  -192.44457    90.44451   103.80152
  n-local -2673.46553 -2673.46553 -2673.46553     0.00000     0.00000     0.00000
  augment  1409.15967  1409.15967  1409.15967     0.00000     0.00000     0.00000
  Kinetic 10498.92020 10507.17251 10501.62080    -5.06341     3.61014     5.22542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.87716   -16.80168   -26.22943     4.35345     5.05218     4.96190
  in kB     -18.38206   -11.93521   -18.63229     3.09251     3.58886     3.52472
  external pressure =      -16.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.29 kB
  Total+kin.     1.442       4.787       0.650       2.320       4.381       4.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.32462206 eV

  energy  without entropy=    -1433.29266824  energy(sigma->0) =    -1433.31397079
 
 d Force =-0.2629448E+00[-0.387E+00,-0.139E+00]  d Energy =-0.2630639E+00 0.119E-03
 d Force = 0.7567283E+01[ 0.559E+01, 0.954E+01]  d Ewald  = 0.7568458E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.324622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.925935 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5314: real time    0.5792
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4647.52       4583.25

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4258: real time   15.6289


--------------------------------------- Iteration   3827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0611
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6953: real time    3.6957
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8230: real time    3.8466

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2468727E+00  (-0.4531626E-02)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7035884 magnetization 

  free energy =  -0.143307772857E+04  energy without entropy=  -0.143303915882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0660
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6742: real time    3.6746
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8057: real time    3.8349

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7292437E-02  (-0.7959706E-02)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7028132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7548
  2.0582  1.8644  1.8644  1.6954  1.3562  1.2907  1.2907  0.9110  0.9110  0.9599
  0.7169  0.7169  0.8717  0.8717  0.6788  0.6788  0.6972  0.5210  0.5210  0.3100
  0.3100  0.4839  0.3750  0.3750  0.4506  0.4506  0.4178  0.4178  0.4080  0.3539
  0.3539  0.3132  0.3132  0.3054  0.3054

  free energy =  -0.143308502100E+04  energy without entropy=  -0.143304663595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3479: real time    3.3482
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4867: real time    3.5058

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3228962E-03  (-0.4459881E-03)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7032486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  2.1097  1.8703  1.8703  1.6566  1.4652  1.2801  1.2801  0.9612  0.9612  0.9807
  0.8672  0.8672  0.6418  0.6418  0.7202  0.7202  0.6960  0.5799  0.5799  0.4716
  0.4716  0.4859  0.4859  0.3040  0.3040  0.3800  0.3800  0.4103  0.3873  0.3873
  0.2968  0.2968  0.3527  0.3527  0.3119  0.3119

  free energy =  -0.143308534390E+04  energy without entropy=  -0.143304682881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3827(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0638
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2435: real time    2.2438
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3078: real time    2.3352

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2609266E-04  (-0.4862972E-04)
 number of electron     895.9999965 magnetization 
 augmentation part      199.7032486 magnetization 

  free energy =  -0.143308536999E+04  energy without entropy=  -0.143304688963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0631: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.80025-16977.52034-17280.41340   129.14498    -8.44514   -32.45061
  Hartree  2511.19014  2718.27878  2524.83405    63.90449   -76.85397   -86.70789
  E(xc)   -3990.34370 -3993.22187 -3990.43517     2.65849     0.97569     2.16837
  Local    2405.94068  1968.66409  2458.00656  -185.63118    85.76166   116.15805
  n-local -2674.11744 -2674.11744 -2674.11744     0.00000     0.00000     0.00000
  augment  1409.13480  1409.13480  1409.13480     0.00000     0.00000     0.00000
  Kinetic 10499.76740 10508.80853 10503.13514    -5.44882     3.26175     5.26137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.85984   -15.60493   -25.48693     4.62796     4.69997     4.42929
  in kB     -17.65939   -11.08509   -18.10485     3.28751     3.33866     3.14638
  external pressure =      -15.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      3.00 kB
  Total+kin.     2.456       5.608       0.931       2.629       4.160       3.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.08536999 eV

  energy  without entropy=    -1433.04688963  energy(sigma->0) =    -1433.07254320
 
 d Force =-0.2390224E+00[-0.363E+00,-0.116E+00]  d Energy =-0.2392521E+00 0.230E-03
 d Force = 0.7317797E+01[ 0.536E+01, 0.927E+01]  d Ewald  = 0.7319153E+01-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1377


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.085370  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.686683 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5306: real time    0.7010
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4647.52       4582.55

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.3741: real time   15.7600


--------------------------------------- Iteration   3828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0688
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7702: real time    3.7711
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8987: real time    3.9307

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2212058E+00  (-0.5556522E-02)
 number of electron     895.9999758 magnetization 
 augmentation part      199.7184483 magnetization 

  free energy =  -0.143286413811E+04  energy without entropy=  -0.143282245992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5978: real time    3.5982
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7362: real time    3.7556

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8086235E-02  (-0.8738853E-02)
 number of electron     895.9999758 magnetization 
 augmentation part      199.7166609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  1.9711  1.9711  1.9371  1.9371  1.3432  1.3432  1.1824  1.0614  1.0614  0.7159
  0.7159  0.9652  0.8330  0.8330  0.9232  0.7691  0.7691  0.6171  0.6171  0.4671
  0.4671  0.4838  0.4838  0.4331  0.4331  0.3679  0.3679  0.2924  0.2924  0.4264
  0.4264  0.3909  0.3909  0.2739  0.3101  0.3101  0.3412  0.3541

  free energy =  -0.143287222434E+04  energy without entropy=  -0.143283071234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4577: real time    3.4580
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5902: real time    3.6243

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3691457E-03  (-0.4896084E-03)
 number of electron     895.9999758 magnetization 
 augmentation part      199.7167085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.0121  2.0121  1.9391  1.9391  1.3619  1.3619  1.1861  1.0588  1.0588  0.7362
  0.7362  0.9851  0.8402  0.8402  0.8432  0.8432  0.6523  0.6523  0.7117  0.4904
  0.4904  0.5690  0.4544  0.4544  0.3247  0.3247  0.2879  0.2879  0.4350  0.4350
  0.3805  0.3805  0.3830  0.3830  0.4068  0.3078  0.3078  0.3368  0.3368

  free energy =  -0.143287259349E+04  energy without entropy=  -0.143283113888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3828(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0671
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1859: real time    2.1861
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2504: real time    2.2814

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2516673E-04  (-0.5249328E-04)
 number of electron     895.9999758 magnetization 
 augmentation part      199.7167085 magnetization 

  free energy =  -0.143287261865E+04  energy without entropy=  -0.143283118591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1983: real time    0.1984
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.83150-16988.11376-17297.87587   125.66711    -7.69317   -40.02898
  Hartree  2523.38670  2709.64338  2513.60964    60.12717   -76.28853   -92.87150
  E(xc)   -3990.71615 -3993.55797 -3990.80022     2.69089     0.99694     2.25638
  Local    2373.96079  1988.51107  2486.96997  -177.79794    84.36674   129.29829
  n-local -2674.80360 -2674.80360 -2674.80360     0.00000     0.00000     0.00000
  augment  1409.11986  1409.11986  1409.11986     0.00000     0.00000     0.00000
  Kinetic 10500.77296 10510.27756 10504.70684    -5.79625     2.95544     5.21675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.74242   -14.55494   -24.70485     4.89099     4.33742     3.87095
  in kB     -16.86562   -10.33922   -17.54929     3.47435     3.08112     2.74976
  external pressure =      -14.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.70 kB
  Total+kin.     3.548       6.336       1.225       2.933       3.912       3.577


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.87261865 eV

  energy  without entropy=    -1432.83118591  energy(sigma->0) =    -1432.85880774
 
 d Force =-0.2124233E+00[-0.336E+00,-0.892E-01]  d Energy =-0.2127513E+00 0.328E-03
 d Force = 0.7085872E+01[ 0.515E+01, 0.903E+01]  d Ewald  = 0.7087388E+01-0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.872619  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.473931 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5252: real time    0.5787
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4646.67       4581.14

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4167: real time   15.6691


--------------------------------------- Iteration   3829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7619: real time    3.7623
       DOS:  cpu time    0.0020: real time    1.5439
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8917: real time    5.4589

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1925442E+00  (-0.5348711E-02)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7313966 magnetization 

  free energy =  -0.143268004928E+04  energy without entropy=  -0.143263991218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.6733
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6465: real time    3.6469
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7727: real time    4.4148

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7617774E-02  (-0.8321560E-02)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7312160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.0271  1.9667  1.9667  1.4929  1.4126  1.4126  0.9800  0.9800  1.0360  0.9657
  0.9657  0.7848  0.7848  0.7765  0.7765  0.7816  0.6071  0.6071  0.5216  0.5216
  0.2282  0.4585  0.4585  0.4931  0.4006  0.4006  0.4432  0.3430  0.3430  0.3537
  0.3537  0.3054  0.3054  0.3192  0.3192  0.4013

  free energy =  -0.143268766706E+04  energy without entropy=  -0.143264754655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0829
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.3591: real time    3.3594
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4996: real time    3.5353

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3693845E-03  (-0.4789569E-03)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7307593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.0328  2.0328  1.9680  1.5718  1.4491  1.4491  1.1436  0.9867  0.9867  0.8219
  0.8219  0.8605  0.8605  0.9040  0.8399  0.8399  0.5561  0.5561  0.5643  0.5643
  0.5123  0.4447  0.4447  0.4591  0.4591  0.2344  0.3319  0.3319  0.3540  0.3540
  0.3036  0.3036  0.3288  0.3288  0.4106  0.4106  0.4080

  free energy =  -0.143268803644E+04  energy without entropy=  -0.143264801906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3829(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0722
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1881: real time    2.1883
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2528: real time    2.2886

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3508743E-04  (-0.5369304E-04)
 number of electron     895.9999588 magnetization 
 augmentation part      199.7307593 magnetization 

  free energy =  -0.143268807153E+04  energy without entropy=  -0.143264793681E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.66364-16998.59986-17314.42452   121.51901    -8.89676   -48.12866
  Hartree  2535.04872  2701.17865  2503.12692    55.99147   -76.89792   -99.30211
  E(xc)   -3991.07933 -3993.87117 -3991.16418     2.72326     1.01037     2.34442
  Local    2343.31558  2008.13654  2514.32108  -169.03497    86.03975   143.27870
  n-local -2675.51001 -2675.51001 -2675.51001     0.00000     0.00000     0.00000
  augment  1409.14822  1409.14822  1409.14822     0.00000     0.00000     0.00000
  Kinetic 10501.87570 10511.56539 10506.31990    -6.07404     2.68453     5.11244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.49624   -13.58373   -23.81406     5.12474     3.93997     3.30478
  in kB     -15.98039    -9.64931   -16.91652     3.64040     2.79879     2.34758
  external pressure =      -14.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.45 kB
  Total+kin.     4.735       7.016       1.585       3.217       3.623       3.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.68807153 eV

  energy  without entropy=    -1432.64793681  energy(sigma->0) =    -1432.67469329
 
 d Force =-0.1843832E+00[-0.308E+00,-0.607E-01]  d Energy =-0.1845471E+00 0.164E-03
 d Force = 0.6865385E+01[ 0.494E+01, 0.879E+01]  d Ewald  = 0.6867043E+01-0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.688072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.289384 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5393: real time    0.5860
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4646.95       4580.02

    ORTHCH:  cpu time    0.2508: real time    0.2508
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3712: real time   17.7703


--------------------------------------- Iteration   3830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0646
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6571: real time    3.6576
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0625
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7922: real time    3.8161

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1653639E+00  (-0.6201177E-02)
 number of electron     895.9999485 magnetization 
 augmentation part      199.7472018 magnetization 

  free energy =  -0.143252267254E+04  energy without entropy=  -0.143248800101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0714
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.5723: real time    3.5727
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7146: real time    3.7416

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8396873E-02  (-0.9116274E-02)
 number of electron     895.9999485 magnetization 
 augmentation part      199.7429261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  2.0487  2.0487  1.9877  1.5572  1.5572  1.5730  0.9346  0.9346  1.1701  1.0835
  1.0835  0.8521  0.8521  0.7963  0.7963  0.7494  0.6119  0.6119  0.6768  0.6297
  0.5078  0.5078  0.2410  0.4388  0.4388  0.5194  0.4900  0.3559  0.3559  0.3138
  0.3138  0.3156  0.3156  0.3624  0.3624  0.3735  0.3735  0.4167  0.3749

  free energy =  -0.143253106942E+04  energy without entropy=  -0.143249635961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0665
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4778: real time    3.4782
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6195: real time    3.6419

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3937434E-03  (-0.5289213E-03)
 number of electron     895.9999485 magnetization 
 augmentation part      199.7444406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.1281  1.8901  1.8901  1.4649  1.4649  1.4728  1.1916  1.1916  1.0150  0.9254
  0.9254  0.8183  0.8183  0.7082  0.7082  0.6902  0.5693  0.5693  0.4930  0.4930
  0.5271  0.2807  0.2807  0.3238  0.3238  0.2874  0.4178  0.4178  0.3306  0.3306
  0.3930  0.3930  0.4340  0.4340  0.4051

  free energy =  -0.143253146316E+04  energy without entropy=  -0.143249690230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3830(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0642
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    2.2542: real time    2.2544
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3187: real time    2.3467

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2917946E-04  (-0.6695858E-04)
 number of electron     895.9999485 magnetization 
 augmentation part      199.7444406 magnetization 

  free energy =  -0.143253149234E+04  energy without entropy=  -0.143249695058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.53542-17008.93790-17329.86417   116.67690   -12.03065   -56.72508
  Hartree  2545.97744  2692.89661  2493.47362    51.35347   -78.76402  -105.89022
  E(xc)   -3991.45277 -3994.17701 -3991.54196     2.75765     1.01418     2.43334
  Local    2314.30208  2027.40831  2539.69549  -159.18773    90.82789   157.98542
  n-local -2676.19037 -2676.19037 -2676.19037     0.00000     0.00000     0.00000
  augment  1409.16070  1409.16070  1409.16070     0.00000     0.00000     0.00000
  Kinetic 10503.03784 10512.66583 10507.94836    -6.28736     2.45404     4.95387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.33198   -12.80530   -22.94980     5.31293     3.50145     2.75733
  in kB     -15.15334    -9.09635   -16.30258     3.77409     2.48729     1.95869
  external pressure =      -13.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.12 kB
  Total+kin.     5.862       7.568       1.921       3.468       3.290       2.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53149234 eV

  energy  without entropy=    -1432.49695058  energy(sigma->0) =    -1432.51997842
 
 d Force =-0.1566719E+00[-0.281E+00,-0.319E-01]  d Energy =-0.1565792E+00-0.927E-04
 d Force = 0.6647283E+01[ 0.473E+01, 0.857E+01]  d Ewald  = 0.6649061E+01-0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.531492  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.132805 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5426: real time    0.5840
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4647.52       4578.61

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4039: real time   15.6109


--------------------------------------- Iteration   3831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6957: real time    3.6961
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0624: real time    0.0624
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8328: real time    3.8591

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1365299E+00  (-0.4334904E-02)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7553035 magnetization 

  free energy =  -0.143239493330E+04  energy without entropy=  -0.143236863109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0694
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6397: real time    3.6402
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0631
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7828: real time    3.8072

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5837299E-02  (-0.6541530E-02)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7527652 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.0641  1.9987  1.9987  1.5650  1.5650  1.3531  1.2667  1.2667  1.1321  0.9805
  0.9805  0.9181  0.7471  0.7471  0.7494  0.7494  0.5943  0.5943  0.4854  0.4854
  0.5261  0.5261  0.4447  0.4447  0.2639  0.2862  0.2862  0.3359  0.3359  0.3251
  0.3251  0.3920  0.3920  0.4221  0.4221  0.4276  0.3629

  free energy =  -0.143240077060E+04  energy without entropy=  -0.143237452634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.3176: real time    3.3180
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4602: real time    3.4835

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2669859E-03  (-0.3988346E-03)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7541745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.1121  1.9901  1.9901  1.5605  1.5605  1.3600  1.3146  1.3146  1.1192  0.9892
  0.9892  0.9539  0.7529  0.7529  0.7367  0.7367  0.6728  0.6728  0.4976  0.4976
  0.4741  0.4741  0.2540  0.3051  0.3051  0.3524  0.3524  0.4756  0.4756  0.3678
  0.3678  0.4261  0.4261  0.3297  0.3297  0.3532  0.4501  0.4313

  free energy =  -0.143240103759E+04  energy without entropy=  -0.143237461732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3831(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0696
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.1956: real time    2.1960
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2600: real time    2.2928

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1253997E-04  (-0.5360059E-04)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7541745 magnetization 

  free energy =  -0.143240105013E+04  energy without entropy=  -0.143237475227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5692: real time    0.5694
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.67013-17019.07555-17344.01625   111.11215   -17.04077   -65.78593
  Hartree  2556.41902  2684.87544  2484.13917    46.23191   -82.08056  -112.62132
  E(xc)   -3991.82340 -3994.47948 -3991.92534     2.78574     1.00991     2.51912
  Local    2286.89109  2046.15431  2563.44392  -148.29340    98.92480   173.34537
  n-local -2676.88192 -2676.88192 -2676.88192     0.00000     0.00000     0.00000
  augment  1409.17179  1409.17179  1409.17179     0.00000     0.00000     0.00000
  Kinetic 10504.22301 10513.67706 10509.58300    -6.38401     2.27489     4.75937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.30202   -12.18982   -22.11711     5.45238     3.08827     2.21660
  in kB     -14.42171    -8.65914   -15.71107     3.87314     2.19377     1.57458
  external pressure =      -12.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.71 kB
  Total+kin.     6.888       8.008       2.234       3.684       2.964       2.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.40105013 eV

  energy  without entropy=    -1432.37475227  energy(sigma->0) =    -1432.39228418
 
 d Force =-0.1306076E+00[-0.257E+00,-0.459E-02]  d Energy =-0.1304422E+00-0.165E-03
 d Force = 0.6422728E+01[ 0.451E+01, 0.834E+01]  d Ewald  = 0.6424546E+01-0.182E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.401050  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.002363 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5423: real time    0.5839
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4646.81       4579.31

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3224: real time   15.5354


--------------------------------------- Iteration   3832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6785: real time    3.6789
       DOS:  cpu time    0.0020: real time    0.1612
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.9914

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1133401E+00  (-0.4258886E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7676893 magnetization 

  free energy =  -0.143228769749E+04  energy without entropy=  -0.143227073725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.1202
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6725: real time    3.6728
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8029: real time    3.8884

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6016073E-02  (-0.6728958E-02)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7664089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.0688  2.0688  1.7963  1.5663  1.4931  1.4931  1.2396  1.2396  1.0962  1.0962
  0.9653  0.7604  0.7604  0.7321  0.7321  0.5403  0.5403  0.4543  0.4543  0.5419
  0.5015  0.5015  0.4501  0.4501  0.3081  0.3081  0.2723  0.2723  0.3642  0.3642
  0.3005  0.3468  0.3940  0.3940  0.3791

  free energy =  -0.143229371356E+04  energy without entropy=  -0.143227653002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0718
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.2751: real time    3.2754
       DOS:  cpu time    0.0021: real time    0.0053
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.4048: real time    3.4439

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2464612E-03  (-0.3884681E-03)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7659883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.0319  2.0319  1.8329  1.6806  1.6806  1.5473  1.2585  1.2585  1.0766  1.0766
  0.9371  0.7923  0.7923  0.7335  0.7335  0.5430  0.5430  0.4376  0.4376  0.5251
  0.4984  0.4984  0.4494  0.4494  0.3098  0.3098  0.3697  0.3697  0.2771  0.2771
  0.2865  0.3987  0.3987  0.3454  0.3871  0.3871

  free energy =  -0.143229396003E+04  energy without entropy=  -0.143227698439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3832(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0784
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1122: real time    2.1124
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1908: real time    2.2197

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.2129695E-05  (-0.4537564E-04)
 number of electron     895.9999472 magnetization 
 augmentation part      199.7659883 magnetization 

  free energy =  -0.143229395790E+04  energy without entropy=  -0.143227686336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0380: real time    0.0381
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.27624-17028.94898-17356.72212   104.79336   -23.84296   -75.27317
  Hartree  2565.90117  2677.36886  2475.54759    40.85278   -86.39066  -119.74714
  E(xc)   -3992.18515 -3994.77467 -3992.30925     2.81455     1.00130     2.59698
  Local    2261.85499  2064.13037  2585.04349  -136.56524   109.75832   189.59319
  n-local -2677.56233 -2677.56233 -2677.56233     0.00000     0.00000     0.00000
  augment  1409.19101  1409.19101  1409.19101     0.00000     0.00000     0.00000
  Kinetic 10505.40144 10514.60185 10511.21281    -6.38884     2.12457     4.55766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.30660   -11.62536   -21.23027     5.50660     2.65058     1.72752
  in kB     -13.71460    -8.25817   -15.08110     3.91166     1.88286     1.22716
  external pressure =      -12.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.30 kB
  Total+kin.     7.880       8.417       2.589       3.836       2.612       1.922


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29395790 eV

  energy  without entropy=    -1432.27686336  energy(sigma->0) =    -1432.28825972
 
 d Force =-0.1071234E+00[-0.235E+00, 0.206E-01]  d Energy =-0.1070922E+00-0.312E-04
 d Force = 0.6183608E+01[ 0.427E+01, 0.809E+01]  d Ewald  = 0.6185422E+01-0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.293958  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.895270 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5282: real time    0.5922
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4645.55       4582.41

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.1583: real time   15.6620


--------------------------------------- Iteration   3833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7127: real time    3.7131
       DOS:  cpu time    0.0022: real time    0.0040
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8405: real time    3.8716

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.9461313E-01  (-0.4298801E-02)
 number of electron     895.9999540 magnetization 
 augmentation part      199.7805493 magnetization 

  free energy =  -0.143219934689E+04  energy without entropy=  -0.143219019525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.1030
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6727: real time    3.6730
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7997: real time    3.8694

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6562417E-02  (-0.7321019E-02)
 number of electron     895.9999540 magnetization 
 augmentation part      199.7778787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.0961  2.0961  1.8629  1.7166  1.7166  1.4524  1.3174  1.3174  1.0975  1.0975
  0.9459  0.8379  0.8379  0.7352  0.7352  0.6394  0.6394  0.4870  0.4870  0.4502
  0.4502  0.5400  0.5400  0.3117  0.3117  0.2705  0.2705  0.4656  0.4656  0.3719
  0.3719  0.2970  0.3920  0.3920  0.3298  0.3497  0.4041  0.4041

  free energy =  -0.143220590931E+04  energy without entropy=  -0.143219682414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0734
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4192: real time    3.4195
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5498: real time    3.5879

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2895703E-03  (-0.4596786E-03)
 number of electron     895.9999540 magnetization 
 augmentation part      199.7784375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1123  2.1123  1.9392  1.7444  1.7444  1.3391  1.3391  1.2973  1.1215  1.1215
  0.9036  0.9036  0.9523  0.7090  0.7090  0.7372  0.7372  0.5436  0.5436  0.4416
  0.4416  0.4954  0.4954  0.3131  0.3131  0.4106  0.4106  0.2750  0.2750  0.2866
  0.3616  0.3616  0.4488  0.4488  0.4500  0.4104  0.4104  0.3382  0.3482

  free energy =  -0.143220619888E+04  energy without entropy=  -0.143219734733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3833(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0699
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1776: real time    2.1779
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2490: real time    2.2751

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2263790E-04  (-0.5108701E-04)
 number of electron     895.9999540 magnetization 
 augmentation part      199.7784375 magnetization 

  free energy =  -0.143220622152E+04  energy without entropy=  -0.143219741216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.54437-17038.47907-17367.85075    97.69286   -32.32490   -85.14378
  Hartree  2574.67300  2670.02872  2467.81478    34.96776   -91.97870  -126.76462
  E(xc)   -3992.52754 -3995.05666 -3992.68401     2.84235     0.99072     2.66821
  Local    2239.17217  2081.61103  2604.28323  -123.72692   123.53835   206.17949
  n-local -2678.27720 -2678.27720 -2678.27720     0.00000     0.00000     0.00000
  augment  1409.23342  1409.23342  1409.23342     0.00000     0.00000     0.00000
  Kinetic 10506.57732 10515.49562 10512.85723    -6.28331     1.98834     4.33985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.32468   -11.07562   -20.25477     5.49274     2.21383     1.27916
  in kB     -13.01709    -7.86766   -14.38814     3.90181     1.57261     0.90866
  external pressure =      -11.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.89 kB
  Total+kin.     8.848       8.818       3.016       3.935       2.255       1.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20622152 eV

  energy  without entropy=    -1432.19741216  energy(sigma->0) =    -1432.20328507
 
 d Force =-0.8767288E-01[-0.218E+00, 0.425E-01]  d Energy =-0.8773638E-01 0.635E-04
 d Force = 0.5924398E+01[ 0.402E+01, 0.783E+01]  d Ewald  = 0.5926164E+01-0.177E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.206222  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.807534 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5252: real time    0.5816
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4642.31       4586.06

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3798: real time   15.6686


--------------------------------------- Iteration   3834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6836: real time    3.6839
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8443

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.7870709E-01  (-0.3836566E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7934681 magnetization 

  free energy =  -0.143212749179E+04  energy without entropy=  -0.143212409681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0735
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6730: real time    3.6733
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8409

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6236644E-02  (-0.6943835E-02)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7887534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.0813  2.0813  2.0731  1.9472  1.3815  1.3815  1.1950  1.1950  0.9534  0.9534
  0.9365  0.7581  0.7581  0.6620  0.6620  0.5121  0.5121  0.4421  0.4421  0.5371
  0.4396  0.4396  0.2831  0.2831  0.2814  0.3083  0.3083  0.4701  0.4701  0.4119
  0.4119  0.3253  0.4516  0.3581  0.4190  0.3945

  free energy =  -0.143213372844E+04  energy without entropy=  -0.143213014957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0779
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4663: real time    3.4666
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5978: real time    3.6393

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2597262E-03  (-0.4443164E-03)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7912461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.2012  2.0455  2.0455  1.9341  1.3491  1.3491  1.2319  1.2319  1.0279  0.9281
  0.9281  0.8208  0.8208  0.7457  0.7457  0.5199  0.5199  0.4403  0.4403  0.5469
  0.5469  0.2850  0.2850  0.2951  0.2951  0.2776  0.4204  0.4204  0.4022  0.4022
  0.4546  0.4546  0.3332  0.4281  0.4281  0.3943  0.3530

  free energy =  -0.143213398816E+04  energy without entropy=  -0.143213050648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3834(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0705
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1476: real time    2.1479
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2200: real time    2.2465

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2084831E-04  (-0.5136693E-04)
 number of electron     895.9999626 magnetization 
 augmentation part      199.7912461 magnetization 

  free energy =  -0.143213400901E+04  energy without entropy=  -0.143213046970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5720: real time    0.5725
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.64529-17047.57531-17377.29606    89.79024   -42.34838   -95.34933
  Hartree  2582.21418  2663.26614  2461.20631    28.71228   -98.49120  -134.05268
  E(xc)   -3992.85473 -3995.33668 -3993.05546     2.86298     0.97476     2.72840
  Local    2219.48266  2098.03019  2620.75109  -109.93761   139.75363   223.43762
  n-local -2679.02153 -2679.02153 -2679.02153     0.00000     0.00000     0.00000
  augment  1409.27736  1409.27736  1409.27736     0.00000     0.00000     0.00000
  Kinetic 10507.67779 10516.37693 10514.47829    -6.05202     1.88661     4.11482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.50103   -10.61437   -19.29147     5.37587     1.77543     0.87882
  in kB     -12.43200    -7.54000   -13.70385     3.81880     1.26119     0.62427
  external pressure =      -11.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.43 kB
  Total+kin.     9.686       9.158       3.448       3.952       1.893       1.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.13400901 eV

  energy  without entropy=    -1432.13046970  energy(sigma->0) =    -1432.13282924
 
 d Force =-0.7233725E-01[-0.204E+00, 0.596E-01]  d Energy =-0.7221250E-01-0.125E-03
 d Force = 0.5641210E+01[ 0.373E+01, 0.755E+01]  d Ewald  = 0.5642819E+01-0.161E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.134009  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.735322 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5466: real time    0.6012
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4642.88       4585.92

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4235: real time   15.6848


--------------------------------------- Iteration   3835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0665
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.7132: real time    3.7135
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8445: real time    3.8705

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6640532E-01  (-0.3577565E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.8036202 magnetization 

  free energy =  -0.143206758284E+04  energy without entropy=  -0.143206542893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0727
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6717: real time    3.6720
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8030: real time    3.8392

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6004493E-02  (-0.6705219E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.8010175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  2.0809  2.0809  2.0497  1.9709  1.3674  1.3674  1.2005  1.2005  1.2641  1.2641
  0.8458  0.8458  0.7640  0.7640  0.7042  0.5336  0.5336  0.5658  0.5658  0.4642
  0.4642  0.5297  0.4658  0.4658  0.4035  0.4035  0.2864  0.2864  0.4479  0.4479
  0.2964  0.2964  0.2763  0.4262  0.4262  0.3210  0.3524  0.3670  0.3670

  free energy =  -0.143207358733E+04  energy without entropy=  -0.143207151873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3785: real time    3.3788
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5153: real time    3.5342

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2959663E-03  (-0.3752660E-03)
 number of electron     895.9999699 magnetization 
 augmentation part      199.8006122 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7603
  2.0952  1.9797  1.9797  1.6913  1.3998  1.3457  1.3457  1.0756  1.0756  0.8915
  0.8011  0.8011  0.7741  0.6604  0.6604  0.5649  0.5649  0.3947  0.3947  0.4586
  0.4586  0.4811  0.4811  0.4278  0.4278  0.2492  0.3253  0.3253  0.3091  0.3091
  0.3557  0.3557  0.3231  0.3877  0.4391

  free energy =  -0.143207388330E+04  energy without entropy=  -0.143207182613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3835(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0733
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0620: real time    2.0622
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1350: real time    2.1631

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.2961357E-04  (-0.3762619E-04)
 number of electron     895.9999699 magnetization 
 augmentation part      199.8006122 magnetization 

  free energy =  -0.143207391291E+04  energy without entropy=  -0.143207188480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5664: real time    0.5668
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.72723-17056.13791-17384.98578    81.07379   -53.75145  -105.83771
  Hartree  2588.56739  2656.72894  2455.40084    22.04018  -106.00443  -141.23417
  E(xc)   -3993.16961 -3995.61865 -3993.42014     2.87826     0.95791     2.77778
  Local    2202.88852  2113.61312  2634.65772   -95.13890   158.34144   240.90570
  n-local -2679.74224 -2679.74224 -2679.74224     0.00000     0.00000     0.00000
  augment  1409.31617  1409.31617  1409.31617     0.00000     0.00000     0.00000
  Kinetic 10508.65633 10517.23653 10516.00254    -5.70718     1.79459     3.85565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.84216   -10.23552   -18.40237     5.14615     1.33806     0.46725
  in kB     -11.96396    -7.27088   -13.07227     3.65561     0.95051     0.33191
  external pressure =      -10.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.89 kB
  Total+kin.    10.385       9.441       3.844       3.880       1.531       0.809


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.07391291 eV

  energy  without entropy=    -1432.07188480  energy(sigma->0) =    -1432.07323688
 
 d Force =-0.6002829E-01[-0.193E+00, 0.734E-01]  d Energy =-0.6009610E-01 0.678E-04
 d Force = 0.5332868E+01[ 0.342E+01, 0.724E+01]  d Ewald  = 0.5334307E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.073913  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.675225 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5273: real time    0.5817
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4638.66       4585.22

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.2397: real time   15.4763


--------------------------------------- Iteration   3836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0628
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7102: real time    3.7105
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.8634

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.5689687E-01  (-0.4094434E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.8124521 magnetization 

  free energy =  -0.143201698643E+04  energy without entropy=  -0.143201264389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0644
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6398: real time    3.6401
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.7992

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6797408E-02  (-0.7433287E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.8124551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.1012  2.0232  2.0232  1.6734  1.6734  1.2781  1.2781  1.2378  1.2378  0.8785
  0.8785  0.9414  0.7425  0.7425  0.5950  0.5950  0.6827  0.4365  0.4365  0.4849
  0.4849  0.5032  0.5032  0.4987  0.4031  0.4031  0.2763  0.2999  0.2999  0.3408
  0.3408  0.4567  0.3311  0.3311  0.3942  0.3670  0.3670

  free energy =  -0.143202378384E+04  energy without entropy=  -0.143201934184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4199: real time    3.4203
       DOS:  cpu time    0.0019: real time    1.0407
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5502: real time    4.6164

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3123216E-03  (-0.4646337E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.8116316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.1084  2.0256  2.0256  1.6745  1.6745  1.2790  1.2790  1.2370  1.2370  0.8890
  0.8890  0.9467  0.7597  0.7597  0.7196  0.5749  0.5749  0.5265  0.5265  0.4506
  0.4506  0.5141  0.4905  0.4905  0.2769  0.2769  0.2635  0.3554  0.3554  0.3269
  0.3269  0.4125  0.4125  0.4310  0.4310  0.3731  0.3731  0.3481

  free energy =  -0.143202409616E+04  energy without entropy=  -0.143201957061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3836(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.3806
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1870: real time    2.1872
       DOS:  cpu time    0.0019: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.2570: real time    2.5974

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2117513E-04  (-0.5295931E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.8116316 magnetization 

  free energy =  -0.143202411734E+04  energy without entropy=  -0.143201959989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17068.91488-17064.06027-17390.87996    71.54436   -66.35418  -116.55222
  Hartree  2593.87190  2650.74294  2450.48988    14.98942  -114.36855  -148.59962
  E(xc)   -3993.46242 -3995.89129 -3993.77430     2.88592     0.93864     2.81478
  Local    2189.41868  2127.97516  2645.90283   -79.36017   178.97688   258.84176
  n-local -2680.45304 -2680.45304 -2680.45304     0.00000     0.00000     0.00000
  augment  1409.35577  1409.35577  1409.35577     0.00000     0.00000     0.00000
  Kinetic 10509.51652 10518.08703 10517.49078    -5.23911     1.72613     3.57347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.29893    -9.87517   -17.49950     4.82042     0.91892     0.07816
  in kB     -11.57808    -7.01491   -12.43091     3.42423     0.65276     0.05552
  external pressure =      -10.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.32 kB
  Total+kin.    10.979       9.713       4.269       3.725       1.181       0.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.02411734 eV

  energy  without entropy=    -1432.01959989  energy(sigma->0) =    -1432.02261152
 
 d Force =-0.4953742E-01[-0.184E+00, 0.849E-01]  d Energy =-0.4979558E-01 0.258E-03
 d Force = 0.5003352E+01[ 0.309E+01, 0.691E+01]  d Ewald  = 0.5004564E+01-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.024117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.625430 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5232: real time    0.5772
    FEWALD:  cpu time    0.0089: real time    0.0089

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4631.91       4584.66

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3686: real time   16.9441


--------------------------------------- Iteration   3837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0638
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7473: real time    3.7477
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0602
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    3.9032

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4592493E-01  (-0.3507837E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.8246778 magnetization 

  free energy =  -0.143197817123E+04  energy without entropy=  -0.143196790911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0635
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6350: real time    3.6354
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7737: real time    3.7937

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6136070E-02  (-0.6787792E-02)
 number of electron     895.9999794 magnetization 
 augmentation part      199.8216755 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  2.1688  1.8786  1.7868  1.7868  1.7153  1.3947  1.2123  1.2123  0.9976  0.8576
  0.8576  0.7243  0.7243  0.6549  0.6549  0.5526  0.5526  0.6120  0.4167  0.4167
  0.4822  0.4822  0.4119  0.4119  0.2825  0.2825  0.3390  0.3390  0.4067  0.4067
  0.4039  0.4039  0.3323  0.3323  0.3296

  free energy =  -0.143198430730E+04  energy without entropy=  -0.143197438062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0672
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4044: real time    3.4047
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5354: real time    3.5663

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3030106E-03  (-0.3967557E-03)
 number of electron     895.9999794 magnetization 
 augmentation part      199.8224193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.1652  1.8676  1.8676  1.8602  1.6311  1.2608  1.2608  1.1678  1.1678  0.8442
  0.8442  0.8275  0.8275  0.6461  0.6461  0.5554  0.5554  0.5141  0.5141  0.4144
  0.4144  0.5094  0.4269  0.4269  0.4110  0.4110  0.2822  0.2822  0.3301  0.3301
  0.3311  0.3311  0.3947  0.3947  0.3892  0.3892

  free energy =  -0.143198461031E+04  energy without entropy=  -0.143197462513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3837(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0653
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0932: real time    2.0934
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1664: real time    2.1871

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2723121E-04  (-0.4193935E-04)
 number of electron     895.9999794 magnetization 
 augmentation part      199.8224193 magnetization 

  free energy =  -0.143198463754E+04  energy without entropy=  -0.143197471044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17062.30458-17071.23313-17394.97426    61.21595   -79.96235  -127.43480
  Hartree  2597.87913  2645.17673  2446.78019     7.53169  -123.31297  -156.02619
  E(xc)   -3993.73183 -3996.14754 -3994.10634     2.88699     0.92086     2.84283
  Local    2179.42661  2141.13248  2654.15927   -62.56710   201.19311   277.06469
  n-local -2681.14621 -2681.14621 -2681.14621     0.00000     0.00000     0.00000
  augment  1409.41962  1409.41962  1409.41962     0.00000     0.00000     0.00000
  Kinetic 10510.29686 10518.93868 10518.90055    -4.66473     1.66362     3.23842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.79187    -9.49085   -16.59865     4.40280     0.50226    -0.31504
  in kB     -11.21789    -6.74190   -11.79099     3.12757     0.35678    -0.22379
  external pressure =       -9.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.75 kB
  Total+kin.    11.522      10.004       4.716       3.489       0.834       0.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.98463754 eV

  energy  without entropy=    -1431.97471044  energy(sigma->0) =    -1431.98132851
 
 d Force =-0.3909667E-01[-0.174E+00, 0.955E-01]  d Energy =-0.3947980E-01 0.383E-03
 d Force = 0.4655808E+01[ 0.275E+01, 0.657E+01]  d Ewald  = 0.4656798E+01-0.990E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.984638  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.585950 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5242: real time    0.5821
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4629.66       4584.66

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2899: real time   15.5117


--------------------------------------- Iteration   3838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0594
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7240: real time    3.7244
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8505: real time    3.8734

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3401515E-01  (-0.3624008E-02)
 number of electron     895.9999837 magnetization 
 augmentation part      199.8356484 magnetization 

  free energy =  -0.143195059516E+04  energy without entropy=  -0.143193412068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0624
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6647: real time    3.6650
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8024: real time    3.8223

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6281784E-02  (-0.6920699E-02)
 number of electron     895.9999837 magnetization 
 augmentation part      199.8345706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1650  1.8967  1.8967  1.8614  1.5929  1.4443  1.4443  1.1729  1.1729  0.9243
  0.8604  0.8604  0.7587  0.7587  0.8407  0.5368  0.5368  0.5954  0.5501  0.5501
  0.4748  0.4748  0.3960  0.3960  0.4423  0.4423  0.2701  0.2701  0.3913  0.3913
  0.3657  0.3657  0.4434  0.4102  0.4102  0.3216  0.3492  0.3406

  free energy =  -0.143195687694E+04  energy without entropy=  -0.143194036557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4110: real time    3.4113
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5489: real time    3.5716

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3120877E-03  (-0.3991362E-03)
 number of electron     895.9999837 magnetization 
 augmentation part      199.8339037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1282  1.9747  1.9747  1.9940  1.5784  1.4576  1.4576  1.1468  1.1468  0.9909
  0.9909  0.7649  0.7649  0.8261  0.8261  0.5520  0.5520  0.5856  0.5856  0.4723
  0.4723  0.5968  0.4076  0.4076  0.4451  0.4451  0.2694  0.2694  0.4007  0.4007
  0.3661  0.3661  0.4425  0.4425  0.3928  0.3928  0.3230  0.3459  0.3555

  free energy =  -0.143195718903E+04  energy without entropy=  -0.143194061514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3838(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0689
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.1327: real time    2.1329
       DOS:  cpu time    0.0022: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.2056: real time    2.2314

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3190347E-04  (-0.4404338E-04)
 number of electron     895.9999837 magnetization 
 augmentation part      199.8339037 magnetization 

  free energy =  -0.143195722093E+04  energy without entropy=  -0.143194059672E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17057.96178-17077.54808-17397.29474    50.11677   -94.37333  -138.42501
  Hartree  2600.50071  2640.33895  2444.10830    -0.27253  -132.92834  -163.44719
  E(xc)   -3993.97737 -3996.38650 -3994.41602     2.87912     0.89994     2.86136
  Local    2173.04799  2152.64655  2659.58283   -44.83875   224.88051   295.44172
  n-local -2681.76067 -2681.76067 -2681.76067     0.00000     0.00000     0.00000
  augment  1409.50386  1409.50386  1409.50386     0.00000     0.00000     0.00000
  Kinetic 10510.95993 10519.72904 10520.16971    -3.99453     1.63151     2.83708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.31881    -9.10831   -15.73821     3.89008     0.11030    -0.73203
  in kB     -10.88184    -6.47017   -11.17976     2.76335     0.07835    -0.52000
  external pressure =       -9.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.16 kB
  Total+kin.    12.014      10.298       5.157       3.164       0.505      -0.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.95722093 eV

  energy  without entropy=    -1431.94059672  energy(sigma->0) =    -1431.95167953
 
 d Force =-0.2710122E-01[-0.162E+00, 0.107E+00]  d Energy =-0.2741661E-01 0.315E-03
 d Force = 0.4292106E+01[ 0.238E+01, 0.620E+01]  d Ewald  = 0.4292852E+01-0.746E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.0938


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.957221  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.558534 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5280: real time    0.5755
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4627.12       4584.38

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3468: real time   15.5606


--------------------------------------- Iteration   3839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0610
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7394: real time    3.7397
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8668: real time    3.8912

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1932274E-01  (-0.4035260E-02)
 number of electron     895.9999910 magnetization 
 augmentation part      199.8474453 magnetization 

  free energy =  -0.143193786629E+04  energy without entropy=  -0.143191474363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0789
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6809: real time    3.6812
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8081: real time    3.8541

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6865164E-02  (-0.7466136E-02)
 number of electron     895.9999910 magnetization 
 augmentation part      199.8445045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.0701  2.0701  1.8218  1.8218  1.5128  1.5128  1.3404  1.0470  1.0470  0.9697
  0.9697  0.7009  0.7009  0.8032  0.8032  0.6502  0.6502  0.5082  0.5082  0.4629
  0.4629  0.4095  0.4095  0.4134  0.4134  0.3592  0.3592  0.4494  0.4494  0.3077
  0.3077  0.2995  0.4120  0.3453  0.3453  0.3406

  free energy =  -0.143194473146E+04  energy without entropy=  -0.143192172409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3415: real time    3.3418
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4785: real time    3.4990

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2916494E-03  (-0.4512823E-03)
 number of electron     895.9999910 magnetization 
 augmentation part      199.8447698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.1557  1.9539  1.9539  1.8543  1.5181  1.5181  1.2678  1.0802  1.0802  0.9947
  0.9947  0.6949  0.6949  0.7999  0.7999  0.6604  0.6604  0.5546  0.5028  0.5028
  0.4206  0.4206  0.4725  0.4725  0.3898  0.3898  0.3466  0.3466  0.3891  0.3891
  0.4210  0.4210  0.3061  0.3061  0.2873  0.3384  0.3384

  free energy =  -0.143194502310E+04  energy without entropy=  -0.143192208839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3839(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0628
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1910: real time    2.1913
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2565: real time    2.2820

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2279488E-04  (-0.5520386E-04)
 number of electron     895.9999910 magnetization 
 augmentation part      199.8447698 magnetization 

  free energy =  -0.143194504590E+04  energy without entropy=  -0.143192205635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.91803-17082.90176-17397.89981    38.28839  -109.38028  -149.45947
  Hartree  2601.92802  2636.34358  2442.08747    -8.52410  -143.05418  -170.85711
  E(xc)   -3994.19866 -3996.60362 -3994.70273     2.86548     0.88122     2.87536
  Local    2170.15686  2162.31247  2662.66169   -26.06471   249.68253   313.91311
  n-local -2682.31089 -2682.31089 -2682.31089     0.00000     0.00000     0.00000
  augment  1409.59621  1409.59621  1409.59621     0.00000     0.00000     0.00000
  Kinetic 10511.52836 10520.44092 10521.27854    -3.27042     1.61085     2.35224
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.84961    -8.75457   -14.92100     3.29465    -0.25985    -1.17586
  in kB     -10.54854    -6.21888   -10.59926     2.34038    -0.18459    -0.83528
  external pressure =       -9.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.55 kB
  Total+kin.    12.476      10.577       5.591       2.758       0.193      -0.755


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.94504590 eV

  energy  without entropy=    -1431.92205635  energy(sigma->0) =    -1431.93738272
 
 d Force =-0.1195039E-01[-0.145E+00, 0.121E+00]  d Energy =-0.1217503E-01 0.225E-03
 d Force = 0.3914693E+01[ 0.200E+01, 0.583E+01]  d Ewald  = 0.3915223E+01-0.529E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.945046  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.546358 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5244: real time    0.5730
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4623.33       4586.48

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3371: real time   15.5795


--------------------------------------- Iteration   3840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0655
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7968: real time    3.7971
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9239: real time    3.9525

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3426807E-03  (-0.4737436E-02)
 number of electron     896.0000004 magnetization 
 augmentation part      199.8573687 magnetization 

  free energy =  -0.143194468042E+04  energy without entropy=  -0.143191688188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0615
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6628: real time    3.6631
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8014: real time    3.8200

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7326549E-02  (-0.7967351E-02)
 number of electron     896.0000004 magnetization 
 augmentation part      199.8532140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1517  1.9442  1.9442  1.9383  1.5487  1.5487  1.2302  1.2302  1.2179  0.9904
  0.9904  0.6868  0.6868  0.8198  0.8198  0.7415  0.7415  0.6180  0.5905  0.5905
  0.5100  0.5100  0.4007  0.4007  0.3314  0.3314  0.2791  0.2946  0.2946  0.4493
  0.4493  0.3986  0.3986  0.3472  0.3472  0.4486  0.3917  0.4152  0.4032

  free energy =  -0.143195200697E+04  energy without entropy=  -0.143192403163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0687
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4476: real time    3.4479
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5898: real time    3.6110

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3287421E-03  (-0.4702843E-03)
 number of electron     896.0000004 magnetization 
 augmentation part      199.8530422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.2471  1.9497  1.9128  1.9128  1.4133  1.2808  1.2808  1.1906  0.9585  0.9585
  0.7165  0.7165  0.7839  0.7839  0.7694  0.7694  0.5268  0.5268  0.4564  0.4564
  0.4083  0.4083  0.3404  0.3404  0.2837  0.2837  0.4390  0.4390  0.3799  0.3799
  0.4370  0.4370  0.3397  0.3397  0.3875

  free energy =  -0.143195233571E+04  energy without entropy=  -0.143192454049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3840(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1774: real time    2.1777
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2486: real time    2.2685

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2801485E-04  (-0.5200806E-04)
 number of electron     896.0000004 magnetization 
 augmentation part      199.8530422 magnetization 

  free energy =  -0.143195236373E+04  energy without entropy=  -0.143192453075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.16787-17087.19838-17396.87738    25.78612  -124.78022  -160.47422
  Hartree  2602.11471  2633.05775  2441.46352   -16.93079  -153.32479  -178.14182
  E(xc)   -3994.40864 -3996.80230 -3994.96540     2.84649     0.86545     2.88587
  Local    2170.68929  2170.17770  2662.66064    -6.55551   275.03936   332.30205
  n-local -2682.73994 -2682.73994 -2682.73994     0.00000     0.00000     0.00000
  augment  1409.67147  1409.67147  1409.67147     0.00000     0.00000     0.00000
  Kinetic 10512.05738 10521.04323 10522.17271    -2.50361     1.60047     1.78734
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.41507    -8.42195   -14.24586     2.64270    -0.59973    -1.64077
  in kB     -10.23987    -5.98260   -10.11967     1.87727    -0.42602    -1.16554
  external pressure =       -8.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      9.89 kB
  Total+kin.    12.884      10.848       5.949       2.284      -0.097      -1.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.95236373 eV

  energy  without entropy=    -1431.92453075  energy(sigma->0) =    -1431.94308607
 
 d Force = 0.7402958E-02[-0.125E+00, 0.140E+00]  d Energy = 0.7317830E-02 0.851E-04
 d Force = 0.3523514E+01[ 0.161E+01, 0.544E+01]  d Ewald  = 0.3523869E+01-0.355E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.952364  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.553676 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5300: real time    0.5847
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4620.80       4583.67

    ORTHCH:  cpu time    0.2616: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5083: real time   15.7198


--------------------------------------- Iteration   3841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0604
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8322: real time    3.8326
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9589: real time    3.9843

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2131911E-01  (-0.6031857E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.8631625 magnetization 

  free energy =  -0.143197365482E+04  energy without entropy=  -0.143194271668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6370: real time    3.6373
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.7983

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8746719E-02  (-0.9436441E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.8626471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.2796  2.1084  1.8186  1.8186  1.3784  1.3784  1.2694  1.2694  1.0753  1.0753
  0.7106  0.7106  0.8441  0.8441  0.7828  0.7828  0.5593  0.5223  0.5223  0.5432
  0.5432  0.4317  0.4317  0.3926  0.3926  0.3436  0.3436  0.2749  0.2749  0.4511
  0.4511  0.4129  0.4129  0.4004  0.3271  0.3449  0.3449

  free energy =  -0.143198240154E+04  energy without entropy=  -0.143195155854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0627
    SETDIJ:  cpu time    0.0259: real time    0.0301
     EDDAV:  cpu time    3.4800: real time    3.4804
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0083: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6117: real time    3.6426

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3866527E-03  (-0.5950621E-03)
 number of electron     896.0000072 magnetization 
 augmentation part      199.8609694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.3054  2.1041  1.7828  1.7828  1.4675  1.4675  1.4752  1.0997  1.0997  0.9921
  0.9921  0.8168  0.8168  0.6936  0.6936  0.7185  0.7185  0.6236  0.4431  0.4431
  0.5002  0.5002  0.5306  0.3986  0.3986  0.2498  0.3508  0.3508  0.4218  0.4218
  0.3031  0.3218  0.3218  0.3626  0.3626  0.3988  0.4290  0.4203

  free energy =  -0.143198278819E+04  energy without entropy=  -0.143195200349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3841(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0643
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2809: real time    2.2811
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3533: real time    2.3739

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2899500E-04  (-0.7112672E-04)
 number of electron     896.0000072 magnetization 
 augmentation part      199.8609694 magnetization 

  free energy =  -0.143198281719E+04  energy without entropy=  -0.143195206584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17058.66199-17090.35715-17394.33612    12.67792  -140.37477  -171.40335
  Hartree  2600.89855  2630.50519  2441.52866   -25.98336  -163.87359  -185.36100
  E(xc)   -3994.60025 -3996.97730 -3995.20153     2.82262     0.85133     2.89544
  Local    2174.75595  2176.06321  2660.37430    14.17654   300.88795   350.57436
  n-local -2683.06964 -2683.06964 -2683.06964     0.00000     0.00000     0.00000
  augment  1409.73656  1409.73656  1409.73656     0.00000     0.00000     0.00000
  Kinetic 10512.55814 10521.49909 10522.85596    -1.75129     1.60525     1.15335
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.01416    -8.23150   -13.74328     1.94243    -0.90383    -2.14120
  in kB      -9.95507    -5.84732    -9.76265     1.37982    -0.64205    -1.52102
  external pressure =       -8.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     10.16 kB
  Total+kin.    13.241      11.026       6.207       1.746      -0.363      -1.643


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.98281719 eV

  energy  without entropy=    -1431.95206584  energy(sigma->0) =    -1431.97256674
 
 d Force = 0.3062720E-01[-0.101E+00, 0.162E+00]  d Energy = 0.3045346E-01 0.174E-03
 d Force = 0.3112045E+01[ 0.119E+01, 0.503E+01]  d Ewald  = 0.3112230E+01-0.185E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.982817  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.584130 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5305: real time    0.5772
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4619.25       4584.66

    ORTHCH:  cpu time    0.2505: real time    0.2505
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6301: real time   15.8584


--------------------------------------- Iteration   3842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0618
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7128: real time    3.7132
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0608: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8669

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4830316E-01  (-0.5315696E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8688758 magnetization 

  free energy =  -0.143203109135E+04  energy without entropy=  -0.143199887130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6198: real time    3.6202
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7616: real time    3.7832

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7843351E-02  (-0.8478914E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8676801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.4412  2.0620  1.8069  1.8069  1.4062  1.3436  1.3436  1.1942  1.0550  1.0550
  0.8379  0.8379  0.6326  0.6326  0.6600  0.6600  0.6485  0.5427  0.5427  0.2100
  0.4218  0.4218  0.4162  0.4162  0.3290  0.3290  0.4723  0.4723  0.4186  0.4186
  0.2710  0.2792  0.3823  0.3499  0.3499

  free energy =  -0.143203893470E+04  energy without entropy=  -0.143200679906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3909: real time    3.3913
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5323: real time    3.5575

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3961437E-03  (-0.4649695E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8670263 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.4285  2.0500  1.8245  1.8245  1.4230  1.4230  1.3735  1.3735  1.1242  1.1242
  0.8234  0.8234  0.7123  0.7123  0.6143  0.6143  0.4875  0.4875  0.6445  0.2071
  0.4701  0.4701  0.5254  0.5254  0.4023  0.4023  0.3415  0.3415  0.2661  0.3151
  0.3151  0.3937  0.3937  0.4173  0.3713  0.3751

  free energy =  -0.143203933084E+04  energy without entropy=  -0.143200705206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3842(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0626
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1853: real time    2.1855
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2499: real time    2.2763

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2808939E-04  (-0.5040419E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8670263 magnetization 

  free energy =  -0.143203935893E+04  energy without entropy=  -0.143200710376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0600
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2075: real time    0.2075
    FORCOR:  cpu time    0.0638: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.30678-17092.31593-17390.40449    -0.96058  -155.97746  -182.17826
  Hartree  2598.62950  2628.84320  2442.30511   -35.20393  -174.55104  -192.38319
  E(xc)   -3994.77212 -3997.12570 -3995.40613     2.80087     0.83797     2.90064
  Local    2181.95260  2179.77808  2655.91506    35.63203   326.88032   368.51241
  n-local -2683.31087 -2683.31087 -2683.31087     0.00000     0.00000     0.00000
  augment  1409.80274  1409.80274  1409.80274     0.00000     0.00000     0.00000
  Kinetic 10513.05515 10521.79474 10523.32107    -1.03215     1.62088     0.49033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.58125    -8.16522   -13.40898     1.23624    -1.18933    -2.65807
  in kB      -9.64755    -5.80023    -9.52518     0.87817    -0.84485    -1.88818
  external pressure =       -8.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     10.36 kB
  Total+kin.    13.592      11.124       6.367       1.174      -0.617      -2.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.03935893 eV

  energy  without entropy=    -1432.00710376  energy(sigma->0) =    -1432.02860721
 
 d Force = 0.5674736E-01[-0.738E-01, 0.187E+00]  d Energy = 0.5654175E-01 0.206E-03
 d Force = 0.2672128E+01[ 0.741E+00, 0.460E+01]  d Ewald  = 0.2672221E+01-0.923E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0936


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.039359  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.640672 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5142: real time    0.5706
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4622.34       4590.98

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3228: real time   15.5345


--------------------------------------- Iteration   3843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0615
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7519: real time    3.7625
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8829: real time    3.9176

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7506213E-01  (-0.5012082E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.8755651 magnetization 

  free energy =  -0.143211439298E+04  energy without entropy=  -0.143208069387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6324: real time    3.6329
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.7965

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7963430E-02  (-0.8601986E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.8707380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.4428  1.9181  1.9181  1.9198  1.4957  1.4957  1.3081  1.3081  1.1798  1.1798
  0.8688  0.8688  0.6640  0.6640  0.6878  0.6878  0.5548  0.5548  0.6285  0.5981
  0.5981  0.4099  0.4099  0.4577  0.4577  0.3407  0.3407  0.2466  0.2647  0.4805
  0.3347  0.3347  0.3919  0.3919  0.3674  0.4044  0.4044  0.4019

  free energy =  -0.143212235641E+04  energy without entropy=  -0.143208879300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0624
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3710: real time    3.3715
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5045: real time    3.5312

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3547968E-03  (-0.4937102E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.8717612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.4502  1.9777  1.8706  1.8706  1.5235  1.5235  1.3067  1.3067  1.1757  1.1757
  0.8552  0.8552  0.8332  0.8332  0.6814  0.6814  0.6980  0.5289  0.5289  0.5960
  0.5960  0.4124  0.4124  0.4944  0.4944  0.3808  0.3808  0.2616  0.2616  0.3085
  0.3085  0.3494  0.3494  0.3316  0.4327  0.4327  0.3738  0.4109  0.4109

  free energy =  -0.143212271120E+04  energy without entropy=  -0.143208913706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3843(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0683
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2341: real time    2.2344
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3081: real time    2.3301

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2547949E-04  (-0.5594856E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.8717612 magnetization 

  free energy =  -0.143212273668E+04  energy without entropy=  -0.143208925386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0635: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.96449-17093.03189-17385.22321   -15.04483  -171.41846  -192.72825
  Hartree  2595.05863  2628.00116  2443.98174   -44.77049  -185.18504  -199.13173
  E(xc)   -3994.92024 -3997.24058 -3995.57448     2.78428     0.82845     2.90245
  Local    2192.31165  2181.33066  2649.18006    57.95374   352.69605   385.92987
  n-local -2683.47791 -2683.47791 -2683.47791     0.00000     0.00000     0.00000
  augment  1409.87475  1409.87475  1409.87475     0.00000     0.00000     0.00000
  Kinetic 10513.60676 10521.95819 10523.61411    -0.38933     1.63127    -0.18131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.14231    -8.21710   -13.25642     0.53338    -1.44773    -3.20897
  in kB      -9.33575    -5.83708    -9.41681     0.37889    -1.02841    -2.27952
  external pressure =       -8.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     10.50 kB
  Total+kin.    13.921      11.147       6.418       0.572      -0.856      -2.581


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.12273668 eV

  energy  without entropy=    -1432.08925386  energy(sigma->0) =    -1432.11157574
 
 d Force = 0.8371416E-01[-0.471E-01, 0.215E+00]  d Energy = 0.8337775E-01 0.336E-03
 d Force = 0.2192286E+01[ 0.248E+00, 0.414E+01]  d Ewald  = 0.2192323E+01-0.365E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.122737  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.724049 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5399: real time    0.5864
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4616.30       4591.41

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4297: real time   15.6540


--------------------------------------- Iteration   3844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0670
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7617: real time    3.7621
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8912: real time    3.9208

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9990613E-01  (-0.5438467E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8789366 magnetization 

  free energy =  -0.143222261733E+04  energy without entropy=  -0.143218682637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0615
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6488: real time    3.6492
       DOS:  cpu time    0.0020: real time    0.0440
    CHARGE:  cpu time    0.0574: real time    0.0682
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7762: real time    3.8554

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8434750E-02  (-0.9069387E-02)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8752584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  2.1584  2.1584  1.7052  1.5816  1.3753  1.3193  1.3193  0.9933  0.9933  1.0392
  0.8698  0.8698  0.9007  0.7592  0.7592  0.6446  0.6446  0.6052  0.4076  0.4076
  0.4975  0.4975  0.3947  0.3947  0.2587  0.2587  0.4741  0.3301  0.3301  0.4180
  0.4180  0.3263  0.3263  0.3565  0.3565  0.3842

  free energy =  -0.143223105208E+04  energy without entropy=  -0.143219516219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0625
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3833: real time    3.3837
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5246: real time    3.5435

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4063992E-03  (-0.5012197E-03)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8756220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.1860  2.1860  1.7242  1.5319  1.5319  1.3700  1.3700  1.0919  1.0919  0.8769
  0.8769  0.6971  0.6971  0.8156  0.8156  0.7642  0.7642  0.6172  0.5268  0.5268
  0.4069  0.4069  0.3799  0.3799  0.2774  0.2774  0.3324  0.3324  0.3000  0.3000
  0.3544  0.3544  0.4271  0.4271  0.4498  0.4498  0.3892

  free energy =  -0.143223145848E+04  energy without entropy=  -0.143219564983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3844(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0613
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1851: real time    2.1853
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2568: real time    2.2742

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3686518E-04  (-0.5465816E-04)
 number of electron     896.0000111 magnetization 
 augmentation part      199.8756220 magnetization 

  free energy =  -0.143223149534E+04  energy without entropy=  -0.143219554799E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5628: real time    0.5629
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.45337-17092.48824-17378.93646   -29.48584  -186.54699  -202.98242
  Hartree  2590.45852  2628.19919  2446.45235   -54.59718  -195.56531  -205.70702
  E(xc)   -3995.03717 -3997.31872 -3995.70266     2.77333     0.82374     2.89762
  Local    2205.52501  2180.58825  2640.52351    81.02431   377.95621   402.84070
  n-local -2683.55543 -2683.55543 -2683.55543     0.00000     0.00000     0.00000
  augment  1409.96434  1409.96434  1409.96434     0.00000     0.00000     0.00000
  Kinetic 10514.13727 10521.94510 10523.72816     0.16052     1.62839    -0.78985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.59232    -8.29699   -13.15766    -0.12486    -1.70396    -3.74097
  in kB      -8.94505    -5.89384    -9.34665    -0.08869    -1.21042    -2.65743
  external pressure =       -8.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     10.64 kB
  Total+kin.    14.304      11.158       6.448      -0.030      -1.096      -3.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.23149534 eV

  energy  without entropy=    -1432.19554799  energy(sigma->0) =    -1432.21951289
 
 d Force = 0.1089965E+00[-0.226E-01, 0.241E+00]  d Energy = 0.1087587E+00 0.238E-03
 d Force = 0.1658846E+01[-0.301E+00, 0.362E+01]  d Ewald  = 0.1658828E+01 0.173E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0956


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.231495  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.832808 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5200: real time    0.5721
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4615.88       4591.83

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3864: real time   15.6466


--------------------------------------- Iteration   3845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0641
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6811: real time    3.6815
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8381

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1240006E+00  (-0.3985402E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.8835033 magnetization 

  free energy =  -0.143235545905E+04  energy without entropy=  -0.143231476244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0626
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6503: real time    3.6507
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8102

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6649354E-02  (-0.7259886E-02)
 number of electron     895.9999991 magnetization 
 augmentation part      199.8782434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.2500  2.0992  1.8065  1.4334  1.4334  1.5163  1.4758  1.1197  1.1197  0.9362
  0.9362  0.8922  0.8922  0.8030  0.8030  0.7513  0.7513  0.7024  0.5722  0.5722
  0.4037  0.4037  0.4000  0.4000  0.2656  0.2656  0.3131  0.3131  0.3437  0.3437
  0.4718  0.4718  0.4129  0.4129  0.3478  0.3478  0.4233  0.4233  0.3829

  free energy =  -0.143236210840E+04  energy without entropy=  -0.143232152148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0674
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3375: real time    3.3379
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4694: real time    3.5024

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2955977E-03  (-0.4151629E-03)
 number of electron     895.9999991 magnetization 
 augmentation part      199.8779283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.1675  2.0643  1.6601  1.6601  1.4799  1.1716  1.1716  1.0581  1.0581  0.9739
  0.9739  0.9509  0.9509  0.6423  0.6423  0.6246  0.6246  0.4094  0.4094  0.4900
  0.4900  0.2444  0.4716  0.4716  0.3626  0.3626  0.3968  0.3968  0.4479  0.3342
  0.3342  0.3240  0.3240  0.3230  0.3797

  free energy =  -0.143236240400E+04  energy without entropy=  -0.143232197150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3845(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0620
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2453: real time    2.2456
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3160: real time    2.3350

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2825922E-04  (-0.5422639E-04)
 number of electron     895.9999991 magnetization 
 augmentation part      199.8779283 magnetization 

  free energy =  -0.143236243226E+04  energy without entropy=  -0.143232201327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2062: real time    0.2062
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0063: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.55075-17090.69495-17371.69234   -44.19267  -201.23479  -212.87173
  Hartree  2585.11957  2629.06184  2449.51791   -64.54641  -205.66827  -211.84521
  E(xc)   -3995.12737 -3997.36239 -3995.79171     2.77327     0.82224     2.88752
  Local    2220.92283  2177.83173  2630.15429   104.63556   402.53346   418.88178
  n-local -2683.56961 -2683.56961 -2683.56961     0.00000     0.00000     0.00000
  augment  1410.06020  1410.06020  1410.06020     0.00000     0.00000     0.00000
  Kinetic 10514.68692 10521.80655 10523.74213     0.61832     1.60198    -1.30840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.08968    -8.49810   -13.21061    -0.71193    -1.94538    -4.25605
  in kB      -8.58800    -6.03669    -9.38426    -0.50573    -1.38191    -3.02332
  external pressure =       -8.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     10.70 kB
  Total+kin.    14.629      11.089       6.384      -0.609      -1.330      -3.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36243226 eV

  energy  without entropy=    -1432.32201327  energy(sigma->0) =    -1432.34895926
 
 d Force = 0.1309542E+00[-0.170E-02, 0.264E+00]  d Energy = 0.1309369E+00 0.172E-04
 d Force = 0.1059942E+01[-0.920E+00, 0.304E+01]  d Ewald  = 0.1059913E+01 0.294E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.362432  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.963745 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5163: real time    0.5704
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4623.89       4596.61

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3296: real time   15.5478


--------------------------------------- Iteration   3846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0680
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7482: real time    3.7486
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8774: real time    3.9088

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1400872E+00  (-0.4424545E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.8824060 magnetization 

  free energy =  -0.143250249124E+04  energy without entropy=  -0.143245529609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6339: real time    3.6344
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7702: real time    3.7900

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7280220E-02  (-0.8015891E-02)
 number of electron     895.9999860 magnetization 
 augmentation part      199.8780381 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.2027  2.0429  1.7983  1.7983  1.4593  1.2834  1.2834  1.1193  1.1193  0.9329
  0.9329  0.9190  0.9190  0.9246  0.6908  0.6908  0.6431  0.4649  0.4649  0.5243
  0.5243  0.4106  0.4106  0.4955  0.4955  0.2481  0.4577  0.3382  0.3382  0.2983
  0.2983  0.4014  0.4014  0.3244  0.3244  0.3668  0.3668

  free energy =  -0.143250977146E+04  energy without entropy=  -0.143246274651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3725: real time    3.3729
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5096: real time    3.5337

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3426506E-03  (-0.4695309E-03)
 number of electron     895.9999860 magnetization 
 augmentation part      199.8790303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.2615  2.0688  1.7927  1.7927  1.4222  1.4222  1.3675  1.1945  1.1945  0.9987
  0.9394  0.9394  0.8600  0.8600  0.7406  0.7406  0.5756  0.5756  0.6290  0.3989
  0.3989  0.5025  0.5025  0.2481  0.4170  0.4170  0.3196  0.3196  0.4800  0.4555
  0.4555  0.3163  0.3163  0.3227  0.3227  0.4001  0.4001  0.3588

  free energy =  -0.143251011411E+04  energy without entropy=  -0.143246312218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3846(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0661
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2189: real time    2.2193
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2942: real time    2.3129

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1993929E-04  (-0.5737248E-04)
 number of electron     895.9999860 magnetization 
 augmentation part      199.8790303 magnetization 

  free energy =  -0.143251013405E+04  energy without entropy=  -0.143246312415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.2002: real time    0.2003
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17099.99691-17087.69045-17363.63494   -59.07305  -215.37708  -222.33060
  Hartree  2579.03317  2631.29786  2453.11400   -74.76487  -215.42596  -217.70915
  E(xc)   -3995.19697 -3997.37949 -3995.85376     2.78870     0.82629     2.86319
  Local    2238.40241  2172.45877  2618.38346   128.88956   426.24499   434.12280
  n-local -2683.50149 -2683.50149 -2683.50149     0.00000     0.00000     0.00000
  augment  1410.14403  1410.14403  1410.14403     0.00000     0.00000     0.00000
  Kinetic 10515.17283 10521.48299 10523.67063     0.96219     1.51814    -1.67484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.57441    -8.81926   -13.30956    -1.19746    -2.21362    -4.72859
  in kB      -8.22197    -6.26484    -9.45455    -0.85063    -1.57246    -3.35899
  external pressure =       -7.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.73 kB
  Total+kin.    14.942      10.940       6.301      -1.141      -1.588      -3.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.51013405 eV

  energy  without entropy=    -1432.46312415  energy(sigma->0) =    -1432.49446408
 
 d Force = 0.1476942E+00[ 0.133E-01, 0.282E+00]  d Energy = 0.1477018E+00-0.762E-05
 d Force = 0.3840599E+00[-0.162E+01, 0.239E+01]  d Ewald  = 0.3840100E+00 0.499E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.510134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.111447 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5171: real time    0.5637
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4625.72       4598.86

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3750: real time   15.5907


--------------------------------------- Iteration   3847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0604
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.7202: real time    3.7206
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8494: real time    3.8736

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1506430E+00  (-0.4076428E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8810204 magnetization 

  free energy =  -0.143266075714E+04  energy without entropy=  -0.143260586682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6523: real time    3.6527
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7891: real time    3.8165

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6559330E-02  (-0.7215133E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8775470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.3071  2.0553  1.7263  1.7263  1.4496  1.3335  1.3335  1.3234  1.3234  0.8180
  0.8180  0.9178  0.9178  0.8356  0.6347  0.6347  0.4341  0.4341  0.5340  0.5340
  0.4044  0.4044  0.2805  0.2805  0.2744  0.3116  0.3116  0.5116  0.3529  0.3838
  0.3838  0.4046  0.4046  0.4710  0.4532

  free energy =  -0.143266731647E+04  energy without entropy=  -0.143261269823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0624
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.3865: real time    3.3869
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5266: real time    3.5455

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2801619E-03  (-0.4273656E-03)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8763657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1759  2.1759  1.7304  1.7304  1.4134  1.4134  1.4510  1.3424  1.3424  0.9336
  0.9336  0.8317  0.8317  0.7686  0.6277  0.6277  0.7125  0.4239  0.4239  0.5154
  0.5154  0.3743  0.3743  0.2803  0.2803  0.2734  0.3196  0.3196  0.4749  0.4749
  0.3875  0.3875  0.4156  0.4156  0.3551  0.4251

  free energy =  -0.143266759663E+04  energy without entropy=  -0.143261268246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3847(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2512: real time    2.2514
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3233: real time    2.3434

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1945841E-04  (-0.5013016E-04)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8763657 magnetization 

  free energy =  -0.143266761609E+04  energy without entropy=  -0.143261271878E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5594: real time    0.5596
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0640: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.50732-17083.53981-17354.89930   -74.03636  -228.89487  -231.29916
  Hartree  2572.42276  2634.16704  2457.03078   -85.05443  -224.97964  -223.12478
  E(xc)   -3995.24872 -3997.38055 -3995.89592     2.81462     0.83726     2.82782
  Local    2257.37770  2165.21438  2605.50572   153.44601   449.19748   448.31726
  n-local -2683.41573 -2683.41573 -2683.41573     0.00000     0.00000     0.00000
  augment  1410.18457  1410.18457  1410.18457     0.00000     0.00000     0.00000
  Kinetic 10515.58702 10521.05367 10523.53397     1.22947     1.36195    -1.88650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.23121    -9.34791   -13.58738    -1.60070    -2.47782    -5.16535
  in kB      -7.97818    -6.64036    -9.65191    -1.13707    -1.76014    -3.66925
  external pressure =       -8.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.62 kB
  Total+kin.    15.116      10.647       6.100      -1.635      -1.848      -4.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.66761609 eV

  energy  without entropy=    -1432.61271878  energy(sigma->0) =    -1432.64931698
 
 d Force = 0.1575427E+00[ 0.213E-01, 0.294E+00]  d Energy = 0.1574820E+00 0.606E-04
 d Force =-0.3755946E+00[-0.240E+01, 0.165E+01]  d Ewald  =-0.3756897E+00 0.950E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.667616  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.268929 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5176: real time    0.5684
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4629.94       4599.84

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4253: real time   15.6444


--------------------------------------- Iteration   3848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0615
    SETDIJ:  cpu time    0.0241: real time    0.0248
     EDDAV:  cpu time    3.7285: real time    3.7289
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8573: real time    3.8817

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1520789E+00  (-0.4491474E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8774186 magnetization 

  free energy =  -0.143281967549E+04  energy without entropy=  -0.143275629109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0626
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6409: real time    3.6414
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8006

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7080916E-02  (-0.7780974E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8744029 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1949  2.1817  1.7602  1.7602  1.4558  1.4558  1.5035  1.3372  1.3372  0.9817
  0.9817  0.8807  0.8807  0.7255  0.7255  0.6209  0.6209  0.6114  0.6114  0.4210
  0.4210  0.5012  0.5012  0.2604  0.2787  0.2787  0.3141  0.3141  0.3717  0.3717
  0.3542  0.3945  0.4156  0.4156  0.4679  0.4679  0.4763  0.4471

  free energy =  -0.143282675641E+04  energy without entropy=  -0.143276354077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0606
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4173: real time    3.4177
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5572: real time    3.5755

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3446709E-03  (-0.4402933E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8737098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.2840  2.1311  1.7777  1.7777  1.4528  1.4528  1.5032  1.3672  1.3672  1.0011
  1.0011  0.9013  0.9013  0.7448  0.7448  0.6411  0.6411  0.6286  0.6286  0.4296
  0.4296  0.2513  0.2819  0.2819  0.3851  0.3851  0.3080  0.3080  0.3541  0.3779
  0.3779  0.4260  0.4260  0.5180  0.5180  0.4530  0.4530  0.4709  0.4709

  free energy =  -0.143282710108E+04  energy without entropy=  -0.143276378281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3848(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1890: real time    2.1893
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2543: real time    2.2793

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1720727E-04  (-0.4817687E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.8737098 magnetization 

  free energy =  -0.143282711829E+04  energy without entropy=  -0.143276376826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.77649-17078.33628-17345.61285   -88.99412  -241.73613  -239.72467
  Hartree  2565.35503  2638.00007  2461.56356   -95.27247  -233.98752  -228.04140
  E(xc)   -3995.27883 -3997.34923 -3995.90743     2.85372     0.85195     2.78269
  Local    2277.51923  2155.95673  2591.38344   178.05869   470.97109   461.38335
  n-local -2683.30260 -2683.30260 -2683.30260     0.00000     0.00000     0.00000
  augment  1410.22414  1410.22414  1410.22414     0.00000     0.00000     0.00000
  Kinetic 10515.97550 10520.51831 10523.36836     1.44440     1.12940    -1.91858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.91551    -9.92034   -13.91486    -1.90978    -2.77120    -5.51861
  in kB      -7.75392    -7.04699    -9.88453    -1.35663    -1.96854    -3.92019
  external pressure =       -8.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.48 kB
  Total+kin.    15.257      10.325       5.870      -2.076      -2.131      -4.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.82711829 eV

  energy  without entropy=    -1432.76376826  energy(sigma->0) =    -1432.80600161
 
 d Force = 0.1596808E+00[ 0.214E-01, 0.298E+00]  d Energy = 0.1595022E+00 0.179E-03
 d Force =-0.1220390E+01[-0.328E+01, 0.835E+00]  d Ewald  =-0.1220537E+01 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0949


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.827118  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.428431 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5192: real time    0.5771
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4633.59       4601.67

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3738: real time   15.5843


--------------------------------------- Iteration   3849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0605
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7205: real time    3.7209
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.8733

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1462521E+00  (-0.4615943E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.8740248 magnetization 

  free energy =  -0.143297335323E+04  energy without entropy=  -0.143290173301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6243: real time    3.6246
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7647: real time    3.7887

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6976876E-02  (-0.7619819E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.8708531 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2467  2.0875  1.9469  1.6001  1.6001  1.2803  1.2803  1.0972  1.0972  0.9686
  0.9686  0.9447  0.8297  0.8297  0.6536  0.6536  0.6086  0.4414  0.4414  0.5414
  0.5414  0.2454  0.2770  0.2926  0.2926  0.3543  0.3543  0.4993  0.4993  0.3410
  0.4204  0.4204  0.3778  0.3778  0.4260  0.4163

  free energy =  -0.143298033011E+04  energy without entropy=  -0.143290892785E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3829: real time    3.3833
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5218: real time    3.5411

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2906639E-03  (-0.4262448E-03)
 number of electron     895.9999890 magnetization 
 augmentation part      199.8709567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1963  2.1387  1.9465  1.6250  1.6250  1.2974  1.2974  1.2517  1.1383  0.9722
  0.9722  0.9067  0.9067  0.6563  0.6563  0.7457  0.7457  0.4502  0.4502  0.5425
  0.5425  0.2464  0.3387  0.3387  0.2715  0.3092  0.3092  0.5158  0.4215  0.4215
  0.3895  0.3895  0.3412  0.4306  0.4306  0.4508  0.4066

  free energy =  -0.143298062077E+04  energy without entropy=  -0.143290920926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3849(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0609
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2221: real time    2.2224
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2877: real time    2.3106

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3139577E-04  (-0.4846874E-04)
 number of electron     895.9999890 magnetization 
 augmentation part      199.8709567 magnetization 

  free energy =  -0.143298065217E+04  energy without entropy=  -0.143290926032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0380: real time    0.0381
    FORNL :  cpu time    0.5671: real time    0.5673
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.48936-17072.19974-17335.88937  -103.86089  -253.87326  -247.56174
  Hartree  2558.15133  2642.36397  2466.45747  -105.43674  -242.61089  -232.64576
  E(xc)   -3995.28594 -3997.28439 -3995.88888     2.90594     0.86913     2.73020
  Local    2298.18761  2145.23369  2576.37233   202.61653   491.67805   473.48450
  n-local -2683.21252 -2683.21252 -2683.21252     0.00000     0.00000     0.00000
  augment  1410.27367  1410.27367  1410.27367     0.00000     0.00000     0.00000
  Kinetic 10516.36503 10519.91229 10523.20326     1.61846     0.80970    -1.78782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.64166   -10.54450   -14.31552    -2.15669    -3.12728    -5.78061
  in kB      -7.55939    -7.49037   -10.16914    -1.53203    -2.22149    -4.10630
  external pressure =       -8.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.31 kB
  Total+kin.    15.358       9.964       5.594      -2.483      -2.462      -4.756


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.98065217 eV

  energy  without entropy=    -1432.90926032  energy(sigma->0) =    -1432.95685488
 
 d Force = 0.1537930E+00[ 0.135E-01, 0.294E+00]  d Energy = 0.1535339E+00 0.259E-03
 d Force =-0.2146724E+01[-0.423E+01,-0.643E-01]  d Ewald  =-0.2146937E+01 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0924


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.980652  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.581965 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5268: real time    0.5714
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4635.98       4599.84

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3787: real time   15.5684


--------------------------------------- Iteration   3850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0606
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7871: real time    3.7875
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9167: real time    3.9403

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1328857E+00  (-0.5265568E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.8721980 magnetization 

  free energy =  -0.143311350647E+04  energy without entropy=  -0.143303490893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6078: real time    3.6083
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7470: real time    3.7686

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7482165E-02  (-0.8100027E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.8670992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.2525  2.1290  1.9270  1.5774  1.5774  1.4126  1.4126  1.0874  1.0874  1.0816
  1.0816  0.9322  0.9322  0.6807  0.6807  0.7842  0.7842  0.6081  0.4483  0.4483
  0.5576  0.5576  0.5149  0.5149  0.4678  0.4678  0.2625  0.2625  0.3571  0.3571
  0.3201  0.3201  0.4011  0.4011  0.3250  0.3455  0.4171  0.4171  0.3992

  free energy =  -0.143312098863E+04  energy without entropy=  -0.143304232240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0625
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.4714: real time    3.4719
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6034: real time    3.6308

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3579854E-03  (-0.4583573E-03)
 number of electron     895.9999843 magnetization 
 augmentation part      199.8671730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.2586  1.9038  1.9038  1.8453  1.2937  1.1635  1.1635  1.1822  1.1822  1.1068
  0.9314  0.9314  0.6236  0.6236  0.7160  0.7160  0.5593  0.4253  0.4253  0.2730
  0.2730  0.4655  0.4655  0.4961  0.4961  0.3221  0.3221  0.3977  0.3977  0.3748
  0.3748  0.4292  0.4292  0.3804  0.4065

  free energy =  -0.143312134662E+04  energy without entropy=  -0.143304288460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3850(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0605
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1738: real time    2.1741
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2444: real time    2.2620

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3411526E-04  (-0.4855026E-04)
 number of electron     895.9999843 magnetization 
 augmentation part      199.8671730 magnetization 

  free energy =  -0.143312138073E+04  energy without entropy=  -0.143304277733E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5701: real time    0.5703
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.33201-17065.27580-17325.82862  -118.55435  -265.30046  -254.77480
  Hartree  2551.11010  2647.52326  2471.62102  -115.47918  -250.83424  -236.72667
  E(xc)   -3995.28142 -3997.20142 -3995.84908     2.96871     0.88549     2.67014
  Local    2318.83468  2132.96920  2560.74870   226.93547   511.32051   484.39212
  n-local -2683.13975 -2683.13975 -2683.13975     0.00000     0.00000     0.00000
  augment  1410.31133  1410.31133  1410.31133     0.00000     0.00000     0.00000
  Kinetic 10516.70370 10519.25366 10522.97268     1.78519     0.38753    -1.51387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.42485   -11.19100   -14.79521    -2.34416    -3.54116    -5.95307
  in kB      -7.40538    -7.94962   -10.50990    -1.66519    -2.51549    -4.22881
  external pressure =       -8.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     10.09 kB
  Total+kin.    15.414       9.586       5.263      -2.851      -2.837      -4.921


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12138073 eV

  energy  without entropy=    -1433.04277733  energy(sigma->0) =    -1433.09517960
 
 d Force = 0.1408032E+00[-0.710E-03, 0.282E+00]  d Energy = 0.1407286E+00 0.746E-04
 d Force =-0.3142097E+01[-0.525E+01,-0.103E+01]  d Ewald  =-0.3142374E+01 0.277E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0921


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.121381  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.722693 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5182: real time    0.5685
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4640.77       4597.88

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4512: real time   15.6516


--------------------------------------- Iteration   3851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0667
    SETDIJ:  cpu time    0.0243: real time    0.0247
     EDDAV:  cpu time    3.7753: real time    3.7758
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9066: real time    3.9343

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1130042E+00  (-0.5603963E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8675576 magnetization 

  free energy =  -0.143323435080E+04  energy without entropy=  -0.143314954834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0614
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6069: real time    3.6073
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7447: real time    3.7643

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8084561E-02  (-0.8695443E-02)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8637094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.2535  1.9022  1.9022  1.8306  1.3826  1.2155  1.2155  1.1757  1.1757  1.0948
  0.9977  0.9977  0.7759  0.7759  0.6347  0.6347  0.4988  0.4988  0.5325  0.5325
  0.5455  0.5455  0.3879  0.3879  0.2831  0.2831  0.4433  0.4433  0.3095  0.3450
  0.3450  0.3876  0.3876  0.3990  0.3990  0.4172  0.4172

  free energy =  -0.143324243536E+04  energy without entropy=  -0.143315788852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4921: real time    3.4925
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6244: real time    3.6502

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3985667E-03  (-0.4767449E-03)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8638899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.2665  1.9062  1.9062  1.8216  1.4193  1.2263  1.2263  1.1990  1.1990  1.0095
  1.0095  1.1001  0.7926  0.7926  0.6747  0.6747  0.5359  0.5359  0.5303  0.5303
  0.5353  0.5353  0.4585  0.4585  0.3780  0.3780  0.2851  0.2851  0.4515  0.4515
  0.3501  0.3501  0.2995  0.4043  0.4043  0.3767  0.3767  0.3473

  free energy =  -0.143324283392E+04  energy without entropy=  -0.143315829374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3851(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0608
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2375: real time    2.2378
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3097: real time    2.3268

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3076991E-04  (-0.4931970E-04)
 number of electron     895.9999846 magnetization 
 augmentation part      199.8638899 magnetization 

  free energy =  -0.143324286469E+04  energy without entropy=  -0.143315839870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5629: real time    0.5630
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.99862-17057.73303-17315.51449  -132.99646  -276.03423  -261.33933
  Hartree  2543.90563  2653.45648  2477.07021  -125.34286  -258.74279  -240.45863
  E(xc)   -3995.26516 -3997.09219 -3995.78020     3.03629     0.90321     2.61027
  Local    2339.44872  2119.32918  2544.59086   250.81605   530.02419   494.29772
  n-local -2683.10443 -2683.10443 -2683.10443     0.00000     0.00000     0.00000
  augment  1410.34463  1410.34463  1410.34463     0.00000     0.00000     0.00000
  Kinetic 10517.08128 10518.59450 10522.69679     1.96728    -0.12923    -1.14128
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.21942   -11.83633   -15.32811    -2.51969    -3.97884    -6.03125
  in kB      -7.25945    -8.40803   -10.88845    -1.78988    -2.82640    -4.28435
  external pressure =       -8.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      9.85 kB
  Total+kin.    15.460       9.205       4.894      -3.206      -3.230      -5.020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.24286469 eV

  energy  without entropy=    -1433.15839870  energy(sigma->0) =    -1433.21470936
 
 d Force = 0.1216659E+00[-0.211E-01, 0.264E+00]  d Energy = 0.1214840E+00 0.182E-03
 d Force =-0.4190002E+01[-0.632E+01,-0.206E+01]  d Ewald  =-0.4190383E+01 0.381E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0927


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.242865  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.844177 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5268: real time    0.5741
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4640.91       4594.08

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5296: real time   15.7282


--------------------------------------- Iteration   3852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0595
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7542: real time    3.7548
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0623: real time    0.0623
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8838: real time    3.9062

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.8843595E-01  (-0.5882197E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.8640953 magnetization 

  free energy =  -0.143333126987E+04  energy without entropy=  -0.143324195964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6307: real time    3.6310
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7712: real time    3.7954

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8462012E-02  (-0.9052674E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.8603094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.1850  1.9008  1.8742  1.8742  1.4285  1.4285  1.3156  1.3156  0.9956  0.9956
  0.8091  0.8091  0.7307  0.7307  0.5943  0.5943  0.6875  0.5371  0.5371  0.5159
  0.5159  0.3923  0.3923  0.2483  0.4103  0.4103  0.4019  0.4019  0.4334  0.4175
  0.3426  0.3426  0.3428  0.3608  0.3608

  free energy =  -0.143333973188E+04  energy without entropy=  -0.143325055671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4233: real time    3.4236
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5533: real time    3.5857

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3785647E-03  (-0.4972143E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.8602444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1839  1.8850  1.8283  1.8283  1.4424  1.4424  1.3898  1.3898  1.0328  1.0328
  0.8610  0.8610  0.7676  0.7676  0.5983  0.5983  0.5408  0.5408  0.5864  0.5864
  0.3941  0.3941  0.2541  0.4933  0.4112  0.4112  0.4569  0.4569  0.3996  0.3996
  0.3417  0.3417  0.4122  0.3896  0.3415  0.3537

  free energy =  -0.143334011045E+04  energy without entropy=  -0.143325081912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3852(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0625
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3269: real time    2.3271
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3986: real time    2.4170

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3938559E-04  (-0.5784540E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.8602444 magnetization 

  free energy =  -0.143334014983E+04  energy without entropy=  -0.143325086945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17180.20169-17049.76123-17305.01486  -147.11190  -286.10974  -267.24193
  Hartree  2537.29258  2659.86762  2482.81831  -134.84921  -266.33529  -243.70896
  E(xc)   -3995.24745 -3996.96929 -3995.69080     3.10773     0.91907     2.55152
  Local    2359.04312  2104.85845  2528.02360   273.96247   547.81156   503.10031
  n-local -2683.14931 -2683.14931 -2683.14931     0.00000     0.00000     0.00000
  augment  1410.35029  1410.35029  1410.35029     0.00000     0.00000     0.00000
  Kinetic 10517.47116 10517.97297 10522.32088     2.18576    -0.74848    -0.69563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.07277   -12.46197   -15.97337    -2.70516    -4.46288    -5.99469
  in kB      -7.15527    -8.85246   -11.34681    -1.92163    -3.17024    -4.25838
  external pressure =       -9.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      9.58 kB
  Total+kin.    15.468       8.833       4.443      -3.560      -3.659      -5.040


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.34014983 eV

  energy  without entropy=    -1433.25086945  energy(sigma->0) =    -1433.31038970
 
 d Force = 0.9740419E-01[-0.460E-01, 0.241E+00]  d Energy = 0.9728514E-01 0.119E-03
 d Force =-0.5268146E+01[-0.742E+01,-0.312E+01]  d Ewald  =-0.5268625E+01 0.479E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1197


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.340150  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.941462 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5306: real time    0.5975
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4640.91       4597.17

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5617: real time   15.8201


--------------------------------------- Iteration   3853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7534: real time    3.7537
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8804: real time    3.9062

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.6289960E-01  (-0.3942767E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8590937 magnetization 

  free energy =  -0.143340301005E+04  energy without entropy=  -0.143331024818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0623
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6793: real time    3.6797
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8174: real time    3.8361

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6627305E-02  (-0.7239061E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8571868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.2159  1.8534  1.8534  1.8133  1.8133  1.4248  1.4248  1.3372  1.0326  1.0326
  0.9342  0.9342  0.8448  0.8448  0.6246  0.6246  0.5406  0.5406  0.5994  0.5994
  0.3847  0.3847  0.5389  0.5014  0.5014  0.2429  0.4392  0.4392  0.4480  0.4342
  0.4342  0.3269  0.3269  0.3796  0.3796  0.3201  0.3429  0.3878

  free energy =  -0.143340963735E+04  energy without entropy=  -0.143331677622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3831: real time    3.3834
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5218: real time    3.5407

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2912860E-03  (-0.4213561E-03)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8559373 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2096  1.9102  1.9102  1.8330  1.7752  1.4355  1.4355  1.3348  1.1013  1.1013
  0.9246  0.9246  0.8062  0.8062  0.6313  0.6313  0.7080  0.7080  0.5310  0.5310
  0.3813  0.3813  0.2340  0.4688  0.4688  0.5245  0.5245  0.5266  0.4388  0.4388
  0.3259  0.3259  0.3811  0.3811  0.4334  0.3978  0.3275  0.3453  0.3453

  free energy =  -0.143340992864E+04  energy without entropy=  -0.143331734268E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3853(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0611
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2503: real time    2.2505
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3209: real time    2.3396

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1748352E-04  (-0.5096619E-04)
 number of electron     896.0000077 magnetization 
 augmentation part      199.8559373 magnetization 

  free energy =  -0.143340994612E+04  energy without entropy=  -0.143331723175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.67771-17041.56818-17294.38195  -160.82844  -295.57613  -272.47978
  Hartree  2531.04182  2666.44739  2488.77592  -144.04627  -273.38208  -246.58720
  E(xc)   -3995.23187 -3996.83598 -3995.58646     3.18486     0.92838     2.49566
  Local    2377.52397  2090.01898  2511.10617   296.34358   564.49067   510.91357
  n-local -2683.23153 -2683.23153 -2683.23153     0.00000     0.00000     0.00000
  augment  1410.33427  1410.33427  1410.33427     0.00000     0.00000     0.00000
  Kinetic 10517.88430 10517.43086 10521.84574     2.44742    -1.45280    -0.21285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.98823   -13.03567   -16.76932    -2.89884    -4.99196    -5.87060
  in kB      -7.09522    -9.26000   -11.91222    -2.05922    -3.54608    -4.17023
  external pressure =       -9.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.27 kB
  Total+kin.    15.438       8.492       3.883      -3.906      -4.122      -5.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.40994612 eV

  energy  without entropy=    -1433.31723175  energy(sigma->0) =    -1433.37904133
 
 d Force = 0.7001050E-01[-0.734E-01, 0.213E+00]  d Energy = 0.6979629E-01 0.214E-03
 d Force =-0.6349617E+01[-0.851E+01,-0.419E+01]  d Ewald  =-0.6350202E+01 0.586E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.409946  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.011259 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5386: real time    0.5966
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4648.22       4596.61

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4999: real time   15.6994


--------------------------------------- Iteration   3854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0669
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7280: real time    3.7283
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time    3.8587: real time    3.9609

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3475216E-01  (-0.3543939E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8542448 magnetization 

  free energy =  -0.143344468080E+04  energy without entropy=  -0.143335022975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1141
    SETDIJ:  cpu time    0.0252: real time    0.0291
     EDDAV:  cpu time    3.6810: real time    3.7412
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8109: real time    3.9129

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6077687E-02  (-0.6717007E-02)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8526805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1977  2.1977  1.7724  1.7724  1.4798  1.4798  1.4394  0.9888  0.9009  0.9009
  0.9489  0.9489  0.7293  0.7293  0.6715  0.5761  0.5761  0.5358  0.5358  0.5694
  0.4237  0.4237  0.3448  0.3448  0.2939  0.2939  0.4596  0.4596  0.4844  0.4149
  0.4149  0.3339  0.3503  0.3503  0.3967  0.3967

  free energy =  -0.143345075849E+04  energy without entropy=  -0.143335660013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0677
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.2874: real time    3.2877
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0079: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.4317: real time    3.4566

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2762239E-03  (-0.3648574E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8523905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.1239  2.1239  1.9966  1.7298  1.4798  1.4798  1.4715  1.0190  1.0190  1.0075
  0.9342  0.9342  0.7707  0.7707  0.5690  0.5690  0.6924  0.5615  0.5615  0.4401
  0.4401  0.5368  0.5368  0.2981  0.2981  0.4563  0.4563  0.3723  0.3723  0.3373
  0.3373  0.3367  0.3557  0.3557  0.4600  0.4385  0.4020

  free energy =  -0.143345103471E+04  energy without entropy=  -0.143335682142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3854(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0697
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1604: real time    2.1606
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2260: real time    2.2584

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2489411E-04  (-0.4053987E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.8523905 magnetization 

  free energy =  -0.143345105960E+04  energy without entropy=  -0.143335687531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5742: real time    0.5744
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17204.19360-17033.37719-17283.65274  -174.07521  -304.49399  -277.05964
  Hartree  2525.67333  2673.08529  2494.83577  -152.81130  -280.47336  -249.05765
  E(xc)   -3995.21657 -3996.69150 -3995.46097     3.26180     0.93042     2.44547
  Local    2394.17204  2075.16625  2494.05353   317.75498   580.74247   517.74252
  n-local -2683.40629 -2683.40629 -2683.40629     0.00000     0.00000     0.00000
  augment  1410.31171  1410.31171  1410.31171     0.00000     0.00000     0.00000
  Kinetic 10518.35575 10517.00706 10521.25658     2.75538    -2.23137     0.28885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.93510   -13.53613   -17.69388    -3.11435    -5.52583    -5.64046
  in kB      -7.05748    -9.61550   -12.56899    -2.21230    -3.92532    -4.00675
  external pressure =       -9.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.94 kB
  Total+kin.    15.395       8.196       3.227      -4.248      -4.591      -4.893


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.45105960 eV

  energy  without entropy=    -1433.35687531  energy(sigma->0) =    -1433.41966484
 
 d Force = 0.4150191E-01[-0.101E+00, 0.184E+00]  d Energy = 0.4111348E-01 0.388E-03
 d Force =-0.7403737E+01[-0.958E+01,-0.523E+01]  d Ewald  =-0.7404433E+01 0.696E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.451060  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.052372 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5431: real time    0.5973
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4647.66       4594.22

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3146: real time   15.7085


--------------------------------------- Iteration   3855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7222: real time    3.7225
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8523: real time    3.8785

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.6889828E-02  (-0.3546462E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.8524198 magnetization 

  free energy =  -0.143345792454E+04  energy without entropy=  -0.143336476609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6725: real time    3.6728
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8027: real time    3.8330

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5832943E-02  (-0.6424991E-02)
 number of electron     896.0000167 magnetization 
 augmentation part      199.8495545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1489  2.0711  2.0711  1.7765  1.4977  1.4977  1.4630  1.1674  1.1674  1.1122
  0.9047  0.9047  0.7913  0.7913  0.6737  0.6737  0.5411  0.5411  0.5712  0.5712
  0.5782  0.3137  0.3137  0.4763  0.4763  0.3948  0.3948  0.4352  0.4352  0.3193
  0.3193  0.4848  0.3263  0.3909  0.3909  0.4452  0.3662  0.3662  0.3953

  free energy =  -0.143346375748E+04  energy without entropy=  -0.143337066902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.2935: real time    3.2939
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4239: real time    3.4517

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2518901E-03  (-0.3509785E-03)
 number of electron     896.0000167 magnetization 
 augmentation part      199.8500448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.2388  1.9877  1.9877  1.4755  1.4755  1.3579  1.3579  1.0491  1.0491  0.7843
  0.7843  0.8202  0.8202  0.8324  0.5728  0.5728  0.6377  0.6377  0.5125  0.5125
  0.3764  0.3764  0.3612  0.3612  0.3114  0.3114  0.3294  0.3294  0.3825  0.3825
  0.4541  0.4541  0.3516  0.4135  0.4135

  free energy =  -0.143346400937E+04  energy without entropy=  -0.143337088002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3855(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0637
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1367: real time    2.1375
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2097: real time    2.2285

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2580744E-04  (-0.4041900E-04)
 number of electron     896.0000167 magnetization 
 augmentation part      199.8500448 magnetization 

  free energy =  -0.143346403518E+04  energy without entropy=  -0.143337078083E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.54982-17025.42131-17272.85170  -186.78356  -312.93195  -280.99754
  Hartree  2520.99408  2680.02200  2501.16619  -161.17765  -287.19664  -251.13530
  E(xc)   -3995.20042 -3996.53866 -3995.31684     3.33399     0.92328     2.40285
  Local    2409.03756  2060.28924  2476.77458   338.13160   596.21120   523.62818
  n-local -2683.65517 -2683.65517 -2683.65517     0.00000     0.00000     0.00000
  augment  1410.28637  1410.28637  1410.28637     0.00000     0.00000     0.00000
  Kinetic 10518.85449 10516.73553 10520.55529     3.12697    -3.07222     0.77316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.86439   -13.91348   -18.67276    -3.36866    -6.06632    -5.32866
  in kB      -7.00725    -9.88355   -13.26435    -2.39296    -4.30926    -3.78526
  external pressure =      -10.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.63 kB
  Total+kin.    15.376       7.980       2.528      -4.595      -5.067      -4.731


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.46403518 eV

  energy  without entropy=    -1433.37078083  energy(sigma->0) =    -1433.43295039
 
 d Force = 0.1345417E-01[-0.129E+00, 0.155E+00]  d Energy = 0.1297557E-01 0.479E-03
 d Force =-0.8399941E+01[-0.106E+02,-0.622E+01]  d Ewald  =-0.8400735E+01 0.794E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.464035  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.065348 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5302: real time    0.5859
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36878.20 KBytes
  max/ min on nodes  :       4646.81       4590.42

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.2363: real time   15.4720


--------------------------------------- Iteration   3856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0622
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8041: real time    3.8045
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9372: real time    3.9572

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2052447E-01  (-0.4320337E-02)
 number of electron     896.0000268 magnetization 
 augmentation part      199.8510401 magnetization 

  free energy =  -0.143344348490E+04  energy without entropy=  -0.143335391564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6598: real time    3.6602
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8239

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6903765E-02  (-0.7487328E-02)
 number of electron     896.0000268 magnetization 
 augmentation part      199.8463003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1498  2.0032  2.0032  1.5264  1.5264  1.3133  1.3133  1.2566  1.0238  1.0238
  0.8455  0.8455  0.8074  0.8074  0.6030  0.6030  0.5543  0.5543  0.6221  0.6221
  0.4329  0.4329  0.4981  0.4981  0.3643  0.3643  0.3284  0.3284  0.3208  0.3208
  0.3268  0.3638  0.3638  0.4354  0.4078  0.4128  0.4128

  free energy =  -0.143345038867E+04  energy without entropy=  -0.143336087708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3466: real time    3.3469
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4785: real time    3.5095

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3112716E-03  (-0.4018910E-03)
 number of electron     896.0000268 magnetization 
 augmentation part      199.8474062 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.1693  2.0255  2.0255  1.5449  1.3936  1.3936  1.3158  1.2123  1.1194  1.1194
  0.8615  0.8615  0.6997  0.6997  0.7826  0.7826  0.5834  0.5834  0.5126  0.5126
  0.6023  0.6023  0.4195  0.4195  0.3712  0.3712  0.3177  0.3177  0.4470  0.4321
  0.4321  0.3306  0.3306  0.3831  0.3831  0.3810  0.3810  0.3693

  free energy =  -0.143345069994E+04  energy without entropy=  -0.143336119915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3856(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2042: real time    2.2044
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2749: real time    2.2941

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3340536E-04  (-0.4495431E-04)
 number of electron     896.0000268 magnetization 
 augmentation part      199.8474062 magnetization 

  free energy =  -0.143345073335E+04  energy without entropy=  -0.143336121592E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.58729-17017.93685-17261.99136  -198.88726  -320.95965  -284.31738
  Hartree  2516.72612  2686.76744  2507.85574  -169.03301  -293.87279  -252.80487
  E(xc)   -3995.18475 -3996.38069 -3995.16213     3.40281     0.90637     2.36426
  Local    2422.19829  2046.08020  2459.12096   357.32562   611.28761   528.55753
  n-local -2683.98035 -2683.98035 -2683.98035     0.00000     0.00000     0.00000
  augment  1410.24444  1410.24444  1410.24444     0.00000     0.00000     0.00000
  Kinetic 10519.36236 10516.60403 10519.77300     3.55264    -3.96416     1.23600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.85265   -14.23325   -19.77118    -3.63920    -6.60262    -4.96446
  in kB      -6.99891   -10.11071   -14.04462    -2.58513    -4.69023    -3.52654
  external pressure =      -10.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      8.29 kB
  Total+kin.    15.328       7.796       1.742      -4.927      -5.542      -4.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.45073335 eV

  energy  without entropy=    -1433.36121592  energy(sigma->0) =    -1433.42089421
 
 d Force =-0.1288671E-01[-0.154E+00, 0.128E+00]  d Energy =-0.1330183E-01 0.415E-03
 d Force =-0.9306308E+01[-0.115E+02,-0.713E+01]  d Ewald  =-0.9307191E+01 0.883E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.450733  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.052046 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5321: real time    0.5791
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4648.08       4584.80

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4469: real time   15.6517


--------------------------------------- Iteration   3857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6951: real time    3.6955
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8223: real time    3.8509

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4362372E-01  (-0.4239705E-02)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8463322 magnetization 

  free energy =  -0.143340707622E+04  energy without entropy=  -0.143332330274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0648
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6351: real time    3.6354
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.7943

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6745464E-02  (-0.7327253E-02)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8455681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1187  2.0668  2.0668  1.8276  1.2948  1.2948  1.2490  1.2490  1.2025  0.7741
  0.7741  0.7903  0.7903  0.7647  0.7647  0.5585  0.5585  0.5520  0.5520  0.4127
  0.4127  0.5317  0.3122  0.3122  0.3940  0.3940  0.3555  0.3555  0.3850  0.3850
  0.4557  0.4224  0.4014  0.3726  0.3726

  free energy =  -0.143341382169E+04  energy without entropy=  -0.143332998120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0616
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4111: real time    3.4114
       DOS:  cpu time    0.0019: real time    0.0341
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5402: real time    3.5985

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3296841E-03  (-0.4094343E-03)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8455723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1074  2.0647  2.0647  1.8465  1.5414  1.2522  1.2522  1.1907  1.1907  0.7936
  0.7936  0.8258  0.7852  0.7852  0.7451  0.6021  0.6021  0.5244  0.5244  0.4218
  0.4218  0.5279  0.2940  0.2940  0.4495  0.4495  0.3999  0.3999  0.3483  0.3483
  0.3836  0.3836  0.4486  0.4046  0.3894  0.3735

  free energy =  -0.143341415137E+04  energy without entropy=  -0.143333043683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3857(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.1737
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1480: real time    2.1482
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2083: real time    2.3501

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2845410E-04  (-0.4409311E-04)
 number of electron     896.0000399 magnetization 
 augmentation part      199.8455723 magnetization 

  free energy =  -0.143341417983E+04  energy without entropy=  -0.143333044327E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.18824-17011.15997-17251.07556  -210.32364  -328.64374  -287.04905
  Hartree  2513.78623  2693.31077  2514.52126  -176.43322  -300.34017  -254.16869
  E(xc)   -3995.16387 -3996.21464 -3994.99637     3.46363     0.87810     2.33061
  Local    2432.65803  2032.80765  2441.55705   375.33554   625.86272   532.68807
  n-local -2684.32142 -2684.32142 -2684.32142     0.00000     0.00000     0.00000
  augment  1410.19375  1410.19375  1410.19375     0.00000     0.00000     0.00000
  Kinetic 10519.81324 10516.59511 10518.92364     4.04144    -4.87193     1.65812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.85375   -14.42023   -20.82913    -3.91625    -7.11502    -4.54094
  in kB      -6.99969   -10.24353   -14.79615    -2.78194    -5.05421    -3.22570
  external pressure =      -10.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.99 kB
  Total+kin.    15.287       7.695       0.981      -5.234      -6.001      -4.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41417983 eV

  energy  without entropy=    -1433.33044327  energy(sigma->0) =    -1433.38626764
 
 d Force =-0.3629321E-01[-0.176E+00, 0.103E+00]  d Energy =-0.3655352E-01 0.260E-03
 d Force =-0.1009103E+02[-0.123E+02,-0.792E+01]  d Ewald  =-0.1009197E+02 0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.414180  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.015492 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5319: real time    0.5822
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4648.78       4581.28

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.2797: real time   15.6547


--------------------------------------- Iteration   3858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0613
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7324: real time    3.7326
       DOS:  cpu time    0.0019: real time    0.0324
    CHARGE:  cpu time    0.0589: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8600: real time    3.9161

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6304596E-01  (-0.4574472E-02)
 number of electron     896.0000529 magnetization 
 augmentation part      199.8445646 magnetization 

  free energy =  -0.143335110541E+04  energy without entropy=  -0.143327454190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0493
     EDDAV:  cpu time    3.6528: real time    3.6531
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7825: real time    3.8349

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6860204E-02  (-0.7476844E-02)
 number of electron     896.0000529 magnetization 
 augmentation part      199.8443517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1336  2.0762  2.0762  1.7397  1.7397  1.2904  1.2904  1.1033  1.1033  1.0861
  0.8391  0.8391  0.7447  0.7447  0.7859  0.7859  0.5699  0.5699  0.7023  0.4280
  0.4280  0.2536  0.2905  0.2905  0.4534  0.4534  0.5168  0.4516  0.4516  0.3686
  0.3686  0.3905  0.3905  0.4539  0.4539  0.3724  0.3724  0.3901

  free energy =  -0.143335796562E+04  energy without entropy=  -0.143328142729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0629
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3965: real time    3.3969
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5295: real time    3.5536

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3310617E-03  (-0.4214190E-03)
 number of electron     896.0000529 magnetization 
 augmentation part      199.8439255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.1024  2.1024  2.1467  1.7486  1.7486  1.3235  1.3235  1.1189  1.1189  1.0357
  0.9456  0.9456  0.7542  0.7542  0.7896  0.7896  0.5559  0.5559  0.6838  0.4833
  0.4833  0.4284  0.4284  0.2536  0.2854  0.2854  0.4253  0.4253  0.5094  0.4766
  0.4766  0.3629  0.3629  0.3685  0.3685  0.4294  0.3770  0.3770  0.3970

  free energy =  -0.143335829668E+04  energy without entropy=  -0.143328177444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3858(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1482: real time    2.1484
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2106: real time    2.2375

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2704610E-04  (-0.4481655E-04)
 number of electron     896.0000529 magnetization 
 augmentation part      199.8439255 magnetization 

  free energy =  -0.143335832373E+04  energy without entropy=  -0.143328175234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.27839-17005.31887-17240.10071  -221.03371  -336.04241  -289.22786
  Hartree  2511.63556  2699.24861  2521.22884  -183.35195  -306.74486  -255.16351
  E(xc)   -3995.14270 -3996.04902 -3994.83250     3.51881     0.83668     2.30104
  Local    2440.85159  2021.04165  2423.93969   392.12688   640.14099   535.95223
  n-local -2684.69085 -2684.69085 -2684.69085     0.00000     0.00000     0.00000
  augment  1410.12450  1410.12450  1410.12450     0.00000     0.00000     0.00000
  Kinetic 10520.18128 10516.68599 10518.04676     4.56885    -5.76401     2.03017
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.95048   -14.58946   -21.91575    -4.17112    -7.57361    -4.10793
  in kB      -7.06841   -10.36374   -15.56803    -2.96299    -5.37998    -2.91810
  external pressure =      -11.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.66 kB
  Total+kin.    15.192       7.597       0.198      -5.495      -6.424      -4.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.35832373 eV

  energy  without entropy=    -1433.28175234  energy(sigma->0) =    -1433.33279993
 
 d Force =-0.5554293E-01[-0.194E+00, 0.826E-01]  d Energy =-0.5585610E-01 0.313E-03
 d Force =-0.1072506E+02[-0.129E+02,-0.857E+01]  d Ewald  =-0.1072604E+02 0.974E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.358324  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.959636 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5392: real time    0.6272
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4650.75       4581.14

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3451: real time   15.6617


--------------------------------------- Iteration   3859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0637
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7117: real time    3.7120
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8662

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7613942E-01  (-0.3999037E-02)
 number of electron     896.0000635 magnetization 
 augmentation part      199.8425832 magnetization 

  free energy =  -0.143328215726E+04  energy without entropy=  -0.143321312811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0714
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6783: real time    3.6787
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8170: real time    3.8434

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5685853E-02  (-0.6297646E-02)
 number of electron     896.0000635 magnetization 
 augmentation part      199.8415816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.0816  2.0816  2.0254  1.7511  1.5104  1.5104  1.2718  1.1415  1.1415  0.9354
  0.9354  0.7818  0.7818  0.5862  0.5862  0.6338  0.6338  0.4614  0.4614  0.6008
  0.4705  0.4705  0.5013  0.5013  0.2470  0.4086  0.4086  0.3023  0.3023  0.2987
  0.3620  0.3620  0.3418  0.4182  0.3968  0.3968

  free energy =  -0.143328784312E+04  energy without entropy=  -0.143321900291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3208: real time    3.3211
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4510: real time    3.4847

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2900654E-03  (-0.3612003E-03)
 number of electron     896.0000635 magnetization 
 augmentation part      199.8416275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1086  2.1086  2.0518  1.7222  1.5470  1.5470  1.2803  1.1392  1.1392  0.9709
  0.9709  0.8057  0.8057  0.5983  0.5983  0.6577  0.6577  0.5100  0.5100  0.4082
  0.4082  0.5705  0.2464  0.5116  0.5116  0.4177  0.4177  0.2971  0.2971  0.4595
  0.4595  0.3736  0.3736  0.3141  0.3519  0.3777  0.3777

  free energy =  -0.143328813318E+04  energy without entropy=  -0.143321915535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3859(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0703
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1874: real time    2.1877
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2596: real time    2.2854

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2752689E-04  (-0.4267254E-04)
 number of electron     896.0000635 magnetization 
 augmentation part      199.8416275 magnetization 

  free energy =  -0.143328816071E+04  energy without entropy=  -0.143321923465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5678: real time    0.5681
    STRESS:  cpu time    0.1983: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.82957-17000.62634-17229.05923  -230.96403  -343.20158  -290.89138
  Hartree  2510.53015  2704.78695  2528.25576  -189.74982  -313.10180  -255.82524
  E(xc)   -3995.11442 -3995.88117 -3994.67190     3.56621     0.78104     2.27116
  Local    2446.52925  2010.82544  2406.02632   407.62294   654.17494   538.41163
  n-local -2685.03862 -2685.03862 -2685.03862     0.00000     0.00000     0.00000
  augment  1410.03576  1410.03576  1410.03576     0.00000     0.00000     0.00000
  Kinetic 10520.40170 10516.85517 10517.17242     5.12716    -6.62358     2.35306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.11725   -14.67430   -22.91097    -4.39755    -7.97097    -3.68078
  in kB      -7.18687   -10.42401   -16.27500    -3.12383    -5.66224    -2.61467
  external pressure =      -11.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.36 kB
  Total+kin.    15.062       7.546      -0.519      -5.704      -6.803      -3.856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.28816071 eV

  energy  without entropy=    -1433.21923465  energy(sigma->0) =    -1433.26518535
 
 d Force =-0.6979511E-01[-0.206E+00, 0.669E-01]  d Energy =-0.7016302E-01 0.368E-03
 d Force =-0.1118209E+02[-0.133E+02,-0.904E+01]  d Ewald  =-0.1118307E+02 0.981E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.288161  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.889473 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5226: real time    0.5820
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4649.06       4577.34

    ORTHCH:  cpu time    0.2609: real time    0.2610
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3222: real time   15.5837


--------------------------------------- Iteration   3860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7076: real time    3.7079
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8359: real time    3.8621

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8573793E-01  (-0.4075605E-02)
 number of electron     896.0000639 magnetization 
 augmentation part      199.8396666 magnetization 

  free energy =  -0.143320239525E+04  energy without entropy=  -0.143314105357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0704
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6899: real time    3.6902
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8194: real time    3.8544

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6580614E-02  (-0.7190606E-02)
 number of electron     896.0000639 magnetization 
 augmentation part      199.8414322 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1241  2.1020  2.1020  1.6979  1.6979  1.7124  1.3205  1.2097  1.2097  0.9992
  0.9992  0.8339  0.8339  0.6271  0.6271  0.5775  0.5775  0.6578  0.6578  0.4386
  0.4386  0.4919  0.4919  0.5555  0.5555  0.2490  0.2881  0.2881  0.2976  0.3303
  0.3303  0.3868  0.3868  0.3976  0.3976  0.4495  0.3950  0.4249  0.4249

  free energy =  -0.143320897586E+04  energy without entropy=  -0.143314758471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0638
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4540: real time    3.4543
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5849: real time    3.6124

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3110811E-03  (-0.4160003E-03)
 number of electron     896.0000639 magnetization 
 augmentation part      199.8400185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.0723  2.0723  1.9133  1.5387  1.5387  1.2408  1.2408  1.1530  1.0692  1.0692
  0.7990  0.7990  0.6992  0.6992  0.5394  0.5394  0.5583  0.5583  0.4993  0.4993
  0.5586  0.3901  0.3901  0.4230  0.4230  0.2949  0.2949  0.2688  0.2863  0.4667
  0.3942  0.3942  0.3502  0.4202  0.4202

  free energy =  -0.143320928694E+04  energy without entropy=  -0.143314783460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3860(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1646: real time    2.1649
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2370: real time    2.2623

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3085408E-04  (-0.4688988E-04)
 number of electron     896.0000639 magnetization 
 augmentation part      199.8400185 magnetization 

  free energy =  -0.143320931780E+04  energy without entropy=  -0.143314786003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17244.85369-16997.27519-17217.94205  -240.06753  -350.15224  -292.07628
  Hartree  2510.24409  2709.57486  2535.54347  -195.59777  -319.47631  -256.20718
  E(xc)   -3995.06636 -3995.70143 -3994.50431     3.60143     0.71160     2.24234
  Local    2449.90917  2002.68554  2387.83824   421.75308   668.07408   540.14270
  n-local -2685.38323 -2685.38323 -2685.38323     0.00000     0.00000     0.00000
  augment  1409.95840  1409.95840  1409.95840     0.00000     0.00000     0.00000
  Kinetic 10520.47698 10517.09041 10516.34936     5.70907    -7.42172     2.62015
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.34611   -14.68212   -23.77159    -4.60172    -8.26460    -3.27827
  in kB      -7.34944   -10.42957   -16.88634    -3.26887    -5.87083    -2.32875
  external pressure =      -11.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.10 kB
  Total+kin.    14.901       7.538      -1.137      -5.865      -7.106      -3.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.20931780 eV

  energy  without entropy=    -1433.14786003  energy(sigma->0) =    -1433.18883188
 
 d Force =-0.7854957E-01[-0.214E+00, 0.566E-01]  d Energy =-0.7884291E-01 0.293E-03
 d Force =-0.1144342E+02[-0.136E+02,-0.932E+01]  d Ewald  =-0.1144437E+02 0.952E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.209318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.810630 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5264: real time    0.5830
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36835.59 KBytes
  max/ min on nodes  :       4647.66       4574.11

    ORTHCH:  cpu time    0.2569: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4117: real time   15.6553


--------------------------------------- Iteration   3861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0712
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.6952: real time    3.6955
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8243: real time    3.8564

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8919802E-01  (-0.4271922E-02)
 number of electron     896.0000557 magnetization 
 augmentation part      199.8394994 magnetization 

  free energy =  -0.143312008893E+04  energy without entropy=  -0.143306589323E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0627
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6903: real time    3.6907
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8354: real time    3.8476

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6984500E-02  (-0.7602509E-02)
 number of electron     896.0000557 magnetization 
 augmentation part      199.8399574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.0549  2.0549  1.8692  1.5918  1.5918  1.1495  1.1495  1.1683  1.1683  1.1053
  0.8646  0.8646  0.9259  0.7393  0.5590  0.5590  0.5254  0.5254  0.5706  0.5706
  0.4400  0.4400  0.5557  0.2987  0.2987  0.2759  0.2759  0.5153  0.4661  0.4661
  0.3860  0.3860  0.3461  0.3461  0.4049  0.4049  0.4071

  free energy =  -0.143312707343E+04  energy without entropy=  -0.143307280607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0699
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3486: real time    3.3489
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4875: real time    3.5133

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3455083E-03  (-0.4493812E-03)
 number of electron     896.0000557 magnetization 
 augmentation part      199.8388176 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.0326  2.0326  1.9107  1.5915  1.5915  1.1540  1.1540  1.2054  1.1636  1.1636
  0.8776  0.8776  0.8654  0.8654  0.6640  0.6640  0.5513  0.5513  0.5881  0.4458
  0.4458  0.5036  0.5036  0.4477  0.4477  0.4673  0.4673  0.2910  0.2910  0.2776
  0.2776  0.3850  0.3850  0.3267  0.3581  0.4015  0.4015  0.4134

  free energy =  -0.143312741894E+04  energy without entropy=  -0.143307325819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3861(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0689
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2370: real time    2.2372
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3003: real time    2.3340

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4106232E-04  (-0.5449995E-04)
 number of electron     896.0000557 magnetization 
 augmentation part      199.8388176 magnetization 

  free energy =  -0.143312746000E+04  energy without entropy=  -0.143307322390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5596: real time    0.5655
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.40548-16995.43015-17206.74093  -248.30547  -356.90615  -292.81911
  Hartree  2510.68745  2713.25533  2542.87416  -200.83049  -325.70481  -256.23482
  E(xc)   -3995.00202 -3995.51752 -3994.33892     3.62420     0.63025     2.20807
  Local    2451.12374  1997.09047  2369.56546   434.43268   681.67675   541.07621
  n-local -2685.65383 -2685.65383 -2685.65383     0.00000     0.00000     0.00000
  augment  1409.88064  1409.88064  1409.88064     0.00000     0.00000     0.00000
  Kinetic 10520.37594 10517.35488 10515.54806     6.28210    -8.13149     2.85268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.62503   -14.65166   -24.49683    -4.79697    -8.43545    -2.91697
  in kB      -7.54758   -10.40793   -17.40153    -3.40757    -5.99219    -2.07210
  external pressure =      -11.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.87 kB
  Total+kin.    14.716       7.544      -1.652      -5.989      -7.318      -3.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.12746000 eV

  energy  without entropy=    -1433.07322390  energy(sigma->0) =    -1433.10938130
 
 d Force =-0.8157639E-01[-0.215E+00, 0.522E-01]  d Energy =-0.8185780E-01 0.281E-03
 d Force =-0.1149342E+02[-0.136E+02,-0.939E+01]  d Ewald  =-0.1149431E+02 0.885E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1193


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.127460  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.728773 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5256: real time    0.5948
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4648.78       4574.67

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.3900: real time   15.7642


--------------------------------------- Iteration   3862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0689
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7573: real time    3.7577
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8856: real time    3.9152

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8641434E-01  (-0.4340408E-02)
 number of electron     896.0000485 magnetization 
 augmentation part      199.8368914 magnetization 

  free energy =  -0.143304100459E+04  energy without entropy=  -0.143299383830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0753
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6507: real time    3.6511
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7809: real time    3.8202

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7309720E-02  (-0.7949689E-02)
 number of electron     896.0000485 magnetization 
 augmentation part      199.8376366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1259  1.9063  1.9063  1.8159  1.3240  1.3240  1.2318  1.2318  0.9688  0.9688
  0.8302  0.8302  0.5518  0.5518  0.5683  0.5683  0.4740  0.4740  0.5654  0.5654
  0.5753  0.5466  0.2435  0.4366  0.4366  0.3573  0.3573  0.3959  0.3959  0.2741
  0.3030  0.3231  0.4046  0.4046  0.4355

  free energy =  -0.143304831431E+04  energy without entropy=  -0.143300110767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0731
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4603: real time    3.4606
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5921: real time    3.6287

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3893147E-03  (-0.4665326E-03)
 number of electron     896.0000485 magnetization 
 augmentation part      199.8376948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.1280  1.9140  1.9140  1.8198  1.3399  1.3399  1.2339  1.2339  0.9813  0.9813
  0.8186  0.8186  0.5993  0.5993  0.6195  0.6195  0.5157  0.5157  0.5527  0.5527
  0.5453  0.2285  0.4447  0.4447  0.4570  0.4570  0.3506  0.3506  0.3743  0.3743
  0.2754  0.2874  0.3202  0.4186  0.4186  0.4320

  free energy =  -0.143304870363E+04  energy without entropy=  -0.143300157406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3862(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0841
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1327: real time    2.1329
       DOS:  cpu time    0.0019: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    2.2186: real time    2.2966

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3775769E-04  (-0.5282379E-04)
 number of electron     896.0000485 magnetization 
 augmentation part      199.8376948 magnetization 

  free energy =  -0.143304874139E+04  energy without entropy=  -0.143300163097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5589: real time    0.5603
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.57945-16995.21992-17195.45043  -255.64991  -363.45639  -293.15244
  Hartree  2511.98878  2715.85907  2550.37756  -205.52471  -332.05134  -255.89510
  E(xc)   -3994.91409 -3995.32983 -3994.17449     3.63684     0.53511     2.17063
  Local    2450.09872  1994.12120  2351.02395   445.75578   695.23314   541.20301
  n-local -2685.82653 -2685.82653 -2685.82653     0.00000     0.00000     0.00000
  augment  1409.80783  1409.80783  1409.80783     0.00000     0.00000     0.00000
  Kinetic 10520.08443 10517.63722 10514.80007     6.81298    -8.73517     3.04536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.97179   -14.58244   -25.07352    -4.96901    -8.47465    -2.62853
  in kB      -7.79390   -10.35876   -17.81118    -3.52978    -6.02004    -1.86720
  external pressure =      -11.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.67 kB
  Total+kin.    14.489       7.564      -2.052      -6.067      -7.431      -3.380


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.04874139 eV

  energy  without entropy=    -1433.00163097  energy(sigma->0) =    -1433.03303791
 
 d Force =-0.7849754E-01[-0.211E+00, 0.536E-01]  d Energy =-0.7871861E-01 0.221E-03
 d Force =-0.1132559E+02[-0.134E+02,-0.924E+01]  d Ewald  =-0.1132637E+02 0.778E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.048741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.650054 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5339: real time    0.5931
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4649.62       4579.03

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4272: real time   15.9085


--------------------------------------- Iteration   3863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.1212
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6941: real time    3.6944
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8215: real time    3.9039

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7591585E-01  (-0.4135525E-02)
 number of electron     896.0000418 magnetization 
 augmentation part      199.8355867 magnetization 

  free energy =  -0.143297278778E+04  energy without entropy=  -0.143293263343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0784
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6628: real time    3.6631
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8364

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6111702E-02  (-0.6748698E-02)
 number of electron     896.0000418 magnetization 
 augmentation part      199.8353734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.1122  1.9559  1.9559  1.7863  1.4434  1.4434  1.2541  1.2541  1.0204  1.0204
  0.7843  0.7843  0.8072  0.8072  0.5989  0.5989  0.5013  0.5013  0.5926  0.5926
  0.4850  0.4850  0.5304  0.4497  0.4497  0.3047  0.3047  0.3696  0.3696  0.2718
  0.4071  0.4071  0.2917  0.3189  0.4505  0.4505  0.3871  0.4400

  free energy =  -0.143297889948E+04  energy without entropy=  -0.143293878648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4728: real time    3.4730
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6391

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3136157E-03  (-0.4083167E-03)
 number of electron     896.0000418 magnetization 
 augmentation part      199.8349523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  2.1223  1.9475  1.9475  1.7159  1.4821  1.4821  1.2916  1.2916  1.1080  1.1080
  0.8224  0.8224  0.7943  0.7943  0.6221  0.6221  0.5116  0.5116  0.4765  0.4765
  0.2117  0.5864  0.5864  0.4191  0.4191  0.2790  0.2790  0.3453  0.3453  0.5282
  0.4407  0.4407  0.4014  0.4014  0.3294  0.4469  0.4469  0.3782  0.4452

  free energy =  -0.143297921310E+04  energy without entropy=  -0.143293910783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3863(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0664
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.0898: real time    2.0901
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1533: real time    2.1843

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2681992E-04  (-0.4396317E-04)
 number of electron     896.0000418 magnetization 
 augmentation part      199.8349523 magnetization 

  free energy =  -0.143297923992E+04  energy without entropy=  -0.143293911829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17245.50682-16996.73262-17184.06819  -262.08629  -369.77719  -293.10445
  Hartree  2513.98985  2717.48104  2557.93319  -209.69301  -338.24122  -255.24367
  E(xc)   -3994.81111 -3995.14661 -3994.01363     3.63652     0.42782     2.12801
  Local    2447.14085  1993.79866  2332.36550   455.71953   708.46748   540.61288
  n-local -2685.95411 -2685.95411 -2685.95411     0.00000     0.00000     0.00000
  augment  1409.71679  1409.71679  1409.71679     0.00000     0.00000     0.00000
  Kinetic 10519.61434 10517.90035 10514.06345     7.27613    -9.21312     3.20616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.44169   -14.56797   -25.58847    -5.14712    -8.33623    -2.40107
  in kB      -8.12770   -10.34847   -18.17698    -3.65630    -5.92171    -1.70562
  external pressure =      -12.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.44 kB
  Total+kin.    14.180       7.531      -2.395      -6.122      -7.410      -3.314


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.97923992 eV

  energy  without entropy=    -1432.93911829  energy(sigma->0) =    -1432.96586604
 
 d Force =-0.6927967E-01[-0.200E+00, 0.615E-01]  d Energy =-0.6950147E-01 0.222E-03
 d Force =-0.1094162E+02[-0.130E+02,-0.888E+01]  d Ewald  =-0.1094223E+02 0.612E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.979240  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.580552 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5281: real time    0.6129
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4649.48       4581.00

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.3237: real time   15.6765


--------------------------------------- Iteration   3864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0763
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7227: real time    3.7231
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8518: real time    3.8886

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6234155E-01  (-0.4511996E-02)
 number of electron     896.0000312 magnetization 
 augmentation part      199.8328445 magnetization 

  free energy =  -0.143291687155E+04  energy without entropy=  -0.143288376238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0667
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8185

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6824263E-02  (-0.7482527E-02)
 number of electron     896.0000311 magnetization 
 augmentation part      199.8323456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.0654  2.0654  1.6930  1.6930  1.5219  1.3812  1.3812  1.0029  1.0029  0.8721
  0.8721  0.9979  0.7783  0.6102  0.6102  0.4999  0.4999  0.4777  0.4777  0.2266
  0.5868  0.2715  0.2715  0.3540  0.3540  0.5066  0.5066  0.3519  0.3519  0.4151
  0.4151  0.3882  0.4986  0.4320  0.4559  0.4559

  free energy =  -0.143292369581E+04  energy without entropy=  -0.143289040762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0662
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4482: real time    3.4486
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5852: real time    3.6090

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3109787E-03  (-0.4536831E-03)
 number of electron     896.0000312 magnetization 
 augmentation part      199.8328363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7617
  2.0601  2.0601  1.8644  1.6382  1.6382  1.3712  1.3712  1.0173  1.0173  0.8906
  0.8906  0.9376  0.6750  0.6750  0.7695  0.5169  0.5169  0.4622  0.4622  0.5433
  0.5433  0.5811  0.2513  0.3079  0.3079  0.5226  0.3936  0.3936  0.3030  0.4609
  0.4609  0.3466  0.3466  0.3547  0.4291  0.4019  0.4019

  free energy =  -0.143292400679E+04  energy without entropy=  -0.143289083077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3864(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1855: real time    2.1858
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2488: real time    2.2805

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2004754E-04  (-0.5113189E-04)
 number of electron     896.0000312 magnetization 
 augmentation part      199.8328363 magnetization 

  free energy =  -0.143292402684E+04  energy without entropy=  -0.143289078661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5656: real time    0.5659
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.35117-17000.00794-17172.59875  -267.61372  -375.82582  -292.69660
  Hartree  2516.42920  2717.91853  2565.75611  -213.25239  -344.32826  -254.24430
  E(xc)   -3994.68426 -3994.96175 -3993.84808     3.62216     0.31338     2.08031
  Local    2442.64174  1996.36901  2313.34169   464.25117   721.39728   539.27434
  n-local -2686.00759 -2686.00759 -2686.00759     0.00000     0.00000     0.00000
  augment  1409.62461  1409.62461  1409.62461     0.00000     0.00000     0.00000
  Kinetic 10519.01296 10518.17671 10513.35337     7.64513    -9.56666     3.34370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.96599   -14.51990   -26.01012    -5.34765    -8.01009    -2.24256
  in kB      -8.50014   -10.31433   -18.47650    -3.79875    -5.69004    -1.59302
  external pressure =      -12.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.23 kB
  Total+kin.    13.833       7.510      -2.655      -6.171      -7.246      -3.296


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.92402684 eV

  energy  without entropy=    -1432.89078661  energy(sigma->0) =    -1432.91294676
 
 d Force =-0.5517229E-01[-0.185E+00, 0.750E-01]  d Energy =-0.5521308E-01 0.408E-04
 d Force =-0.1034943E+02[-0.124E+02,-0.830E+01]  d Ewald  =-0.1034986E+02 0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.924027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.525339 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5420: real time    0.5857
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4649.20       4579.59

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4406: real time   15.6794


--------------------------------------- Iteration   3865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0657
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6782: real time    3.6786
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8153: real time    3.8366

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4513094E-01  (-0.5483988E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.8290351 magnetization 

  free energy =  -0.143287887585E+04  energy without entropy=  -0.143285170922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0744
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6167: real time    3.6170
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7588: real time    3.7887

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7629024E-02  (-0.8320862E-02)
 number of electron     896.0000195 magnetization 
 augmentation part      199.8282416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.0694  2.0694  1.8813  1.6201  1.6201  1.3534  1.3534  1.0967  1.0967  0.9199
  0.9199  0.7895  0.7895  0.9298  0.7601  0.1605  0.5304  0.5304  0.6013  0.6013
  0.4662  0.4662  0.6183  0.5633  0.2576  0.3365  0.3365  0.2832  0.4323  0.4323
  0.4596  0.4596  0.3402  0.3655  0.3655  0.4315  0.4315  0.4106  0.4106

  free energy =  -0.143288650487E+04  energy without entropy=  -0.143285976660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0674
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3989: real time    3.3993
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5414: real time    3.5637

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3854732E-03  (-0.5189044E-03)
 number of electron     896.0000195 magnetization 
 augmentation part      199.8287201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.0032  2.0032  2.0224  1.5289  1.4344  1.4344  1.1712  1.1712  0.9640  0.9640
  0.7882  0.7882  0.6495  0.6495  0.7365  0.6621  0.4683  0.4683  0.5510  0.5510
  0.2227  0.2227  0.3029  0.3029  0.3894  0.3894  0.4627  0.4627  0.3305  0.3900
  0.3900  0.4359  0.4359  0.4460  0.4334

  free energy =  -0.143288689034E+04  energy without entropy=  -0.143286000710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3865(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0656
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2186: real time    2.2189
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2914: real time    2.3129

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3892228E-04  (-0.6597820E-04)
 number of electron     896.0000195 magnetization 
 augmentation part      199.8287201 magnetization 

  free energy =  -0.143288692927E+04  energy without entropy=  -0.143285999564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0569
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.30660-17005.03482-17161.05214  -272.24604  -381.54497  -291.94416
  Hartree  2519.25773  2716.98195  2573.60132  -216.15188  -350.14129  -253.01793
  E(xc)   -3994.53838 -3994.78182 -3993.68259     3.59127     0.19126     2.02720
  Local    2436.82317  2001.95930  2294.17307   471.31085   733.75693   537.31556
  n-local -2685.98857 -2685.98857 -2685.98857     0.00000     0.00000     0.00000
  augment  1409.53022  1409.53022  1409.53022     0.00000     0.00000     0.00000
  Kinetic 10518.25425 10518.41906 10512.62965     7.91756    -9.77601     3.43980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.59967   -14.54615   -26.42052    -5.57825    -7.51408    -2.17954
  in kB      -8.95028   -10.33298   -18.76803    -3.96256    -5.33769    -1.54825
  external pressure =      -12.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      5.98 kB
  Total+kin.    13.405       7.423      -2.889      -6.221      -6.948      -3.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88692927 eV

  energy  without entropy=    -1432.85999564  energy(sigma->0) =    -1432.87795139
 
 d Force =-0.3721829E-01[-0.167E+00, 0.925E-01]  d Energy =-0.3709757E-01-0.121E-03
 d Force =-0.9563932E+01[-0.116E+02,-0.753E+01]  d Ewald  =-0.9564171E+01 0.239E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.886929  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.488242 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5481: real time    0.5975
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4652.72       4578.89

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3764: real time   15.5877


--------------------------------------- Iteration   3866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0661
    SETDIJ:  cpu time    0.0241: real time    0.0241
     EDDAV:  cpu time    3.7112: real time    3.7117
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8417: real time    3.8694

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2524628E-01  (-0.6823550E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.8247848 magnetization 

  free energy =  -0.143286164406E+04  energy without entropy=  -0.143284064288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0783
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6226: real time    3.6231
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7540: real time    3.7955

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8796297E-02  (-0.9452267E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8247087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7583
  2.0277  1.9778  1.9778  1.5827  1.4289  1.4289  1.1857  1.1857  0.8628  0.8628
  0.9077  0.9077  0.7656  0.6489  0.6489  0.6849  0.6849  0.6569  0.6569  0.4792
  0.4792  0.2237  0.2602  0.2602  0.3905  0.3905  0.3752  0.3752  0.3413  0.3413
  0.4601  0.4601  0.4352  0.4352  0.3891  0.4514  0.4260

  free energy =  -0.143287044036E+04  energy without entropy=  -0.143284917342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0649
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4492: real time    3.4496
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5825: real time    3.6108

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4686192E-03  (-0.5835476E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8241616 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.0273  1.9870  1.9870  1.5878  1.4206  1.4206  1.1956  1.1956  0.9465  0.9465
  0.9118  0.9118  0.7617  0.7617  0.6314  0.6314  0.7646  0.6631  0.6631  0.4775
  0.4775  0.2027  0.2887  0.2887  0.3976  0.3976  0.3062  0.3062  0.4034  0.4034
  0.3910  0.3910  0.4446  0.4446  0.4608  0.4608  0.4168  0.4168

  free energy =  -0.143287090898E+04  energy without entropy=  -0.143284962704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3866(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0694
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2115: real time    2.2117
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2753: real time    2.3085

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.5093835E-04  (-0.6841963E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8241616 magnetization 

  free energy =  -0.143287095992E+04  energy without entropy=  -0.143284970807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0570
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.59195-17011.74909-17149.44611  -276.01239  -386.86613  -290.85674
  Hartree  2522.37436  2714.54120  2581.89462  -218.38122  -356.08904  -251.43692
  E(xc)   -3994.36951 -3994.61143 -3993.51034     3.54965     0.06185     1.97053
  Local    2430.00603  2010.68068  2274.48466   476.96682   745.91293   534.63587
  n-local -2685.90838 -2685.90838 -2685.90838     0.00000     0.00000     0.00000
  augment  1409.43091  1409.43091  1409.43091     0.00000     0.00000     0.00000
  Kinetic 10517.35340 10518.65396 10511.86151     8.06508    -9.84026     3.48778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.33661   -14.59364   -26.82460    -5.81207    -6.82065    -2.19948
  in kB      -9.47377   -10.36671   -19.05507    -4.12865    -4.84510    -1.56242
  external pressure =      -12.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.70 kB
  Total+kin.    12.896       7.310      -3.096      -6.258      -6.496      -3.446


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.87095992 eV

  energy  without entropy=    -1432.84970807  energy(sigma->0) =    -1432.86387597
 
 d Force =-0.1609679E-01[-0.146E+00, 0.113E+00]  d Energy =-0.1596935E-01-0.127E-03
 d Force =-0.8606350E+01[-0.106E+02,-0.659E+01]  d Ewald  =-0.8606389E+01 0.390E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.870960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.472272 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5383: real time    0.5926
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4649.62       4579.03

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4117: real time   15.6612


--------------------------------------- Iteration   3867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0653
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7365: real time    3.7369
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8693: real time    3.8943

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3368648E-03  (-0.5590483E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8189633 magnetization 

  free energy =  -0.143287057212E+04  energy without entropy=  -0.143285371866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0757
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.5949: real time    3.5953
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.7408: real time    3.7691

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7170364E-02  (-0.7827709E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8198257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7468
  1.9787  1.9787  1.7106  1.7106  1.2273  1.2273  1.2176  1.2176  1.0666  0.7942
  0.7942  0.6679  0.6679  0.7769  0.7769  0.5491  0.5491  0.4348  0.4348  0.2491
  0.2491  0.5219  0.5219  0.3566  0.3566  0.4395  0.4395  0.4988  0.4613  0.4613
  0.3699  0.3699  0.3297  0.3297  0.4007

  free energy =  -0.143287774248E+04  energy without entropy=  -0.143286118777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.0933
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4524: real time    3.4528
       DOS:  cpu time    0.0021: real time    0.0039
    CHARGE:  cpu time    0.0598: real time    0.0606
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6076: real time    3.6430

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3824604E-03  (-0.5052052E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8196772 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7479
  2.0156  2.0156  1.6998  1.6998  1.3065  1.3065  1.2095  1.2095  1.0293  0.8334
  0.8334  0.6336  0.6336  0.7928  0.7928  0.5935  0.5935  0.4510  0.4510  0.5867
  0.5867  0.2402  0.2402  0.4199  0.4199  0.3523  0.3523  0.4540  0.4540  0.4979
  0.3209  0.3776  0.3776  0.3616  0.3616  0.4213

  free energy =  -0.143287812494E+04  energy without entropy=  -0.143286156879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3867(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0817
    SETDIJ:  cpu time    0.0242: real time    0.0250
     EDDAV:  cpu time    2.2147: real time    2.2151
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2775: real time    2.3243

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2881279E-04  (-0.6166244E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8196772 magnetization 

  free energy =  -0.143287815375E+04  energy without entropy=  -0.143286158366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5538: real time    0.5540
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.44718-17020.03441-17137.80415  -278.95574  -391.71544  -289.43495
  Hartree  2525.66161  2711.01037  2590.14619  -220.08013  -361.64285  -249.60713
  E(xc)   -3994.16981 -3994.44383 -3993.33166     3.49026    -0.07093     1.90949
  Local    2422.59625  2022.03273  2254.81002   481.36431   757.20976   531.34258
  n-local -2685.77505 -2685.77505 -2685.77505     0.00000     0.00000     0.00000
  augment  1409.34595  1409.34595  1409.34595     0.00000     0.00000     0.00000
  Kinetic 10516.32542 10518.88313 10511.11262     8.12122    -9.78207     3.48068
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.09429   -14.61259   -27.12755    -6.06007    -6.00153    -2.30932
  in kB     -10.01200   -10.38017   -19.27028    -4.30482    -4.26324    -1.64045
  external pressure =      -13.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.45 kB
  Total+kin.    12.361       7.208      -3.211      -6.293      -5.938      -3.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.87815375 eV

  energy  without entropy=    -1432.86158366  energy(sigma->0) =    -1432.87263039
 
 d Force = 0.7146765E-02[-0.122E+00, 0.137E+00]  d Energy = 0.7193834E-02-0.471E-04
 d Force =-0.7501807E+01[-0.951E+01,-0.549E+01]  d Ewald  =-0.7501664E+01-0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.878154  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.479466 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5405: real time    0.5910
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4650.75       4578.19

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4437: real time   15.7070


--------------------------------------- Iteration   3868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0698
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7260: real time    3.7263
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.8836

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2487208E-01  (-0.4183742E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.8167215 magnetization 

  free energy =  -0.143290299702E+04  energy without entropy=  -0.143289067607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0724
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6650: real time    3.6653
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7965: real time    3.8331

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5839560E-02  (-0.6513999E-02)
 number of electron     896.0000316 magnetization 
 augmentation part      199.8140081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7519
  2.0643  2.0643  1.7684  1.7684  1.3263  1.3263  1.1620  1.1620  0.9646  0.9646
  0.7700  0.7700  0.8392  0.8392  0.6871  0.6871  0.7823  0.5189  0.5189  0.5494
  0.5494  0.4371  0.4371  0.2346  0.2346  0.3440  0.3440  0.3122  0.4395  0.4395
  0.3631  0.3631  0.4531  0.4531  0.4519  0.3855  0.3994  0.3994

  free energy =  -0.143290883658E+04  energy without entropy=  -0.143289646757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0680
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3999: real time    3.4002
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5396: real time    3.5627

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2778422E-03  (-0.3812108E-03)
 number of electron     896.0000316 magnetization 
 augmentation part      199.8150510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.0567  2.0567  1.7778  1.7778  1.3878  1.3878  1.1666  1.1666  0.9106  0.9106
  0.9950  0.9950  0.8313  0.8313  0.6698  0.6698  0.7804  0.5497  0.5497  0.6060
  0.6060  0.4430  0.4430  0.2402  0.2402  0.4496  0.4496  0.3533  0.3533  0.4315
  0.4315  0.3209  0.3544  0.3544  0.3682  0.3682  0.4641  0.4239  0.4239

  free energy =  -0.143290911442E+04  energy without entropy=  -0.143289675150E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3868(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0680
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1470: real time    2.1472
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2119: real time    2.2432

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2235593E-04  (-0.4890985E-04)
 number of electron     896.0000316 magnetization 
 augmentation part      199.8150510 magnetization 

  free energy =  -0.143290913678E+04  energy without entropy=  -0.143289680449E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.12797-17029.72358-17126.15437  -281.13127  -396.01767  -287.67306
  Hartree  2528.76922  2706.42906  2598.53245  -221.30714  -366.78855  -247.35746
  E(xc)   -3993.94233 -3994.28040 -3993.14348     3.41401    -0.20427     1.84510
  Local    2415.18420  2035.82066  2234.94499   484.62585   767.57811   527.27063
  n-local -2685.57691 -2685.57691 -2685.57691     0.00000     0.00000     0.00000
  augment  1409.27406  1409.27406  1409.27406     0.00000     0.00000     0.00000
  Kinetic 10515.19217 10519.09956 10510.35683     8.10118    -9.62652     3.41218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.85902   -14.58902   -27.39790    -6.29737    -5.05889    -2.50262
  in kB     -10.55523   -10.36343   -19.46233    -4.47339    -3.59362    -1.77776
  external pressure =      -13.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.22 kB
  Total+kin.    11.808       7.129      -3.280      -6.314      -5.272      -3.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.90913678 eV

  energy  without entropy=    -1432.89680449  energy(sigma->0) =    -1432.90502601
 
 d Force = 0.3111328E-01[-0.990E-01, 0.161E+00]  d Energy = 0.3098302E-01 0.130E-03
 d Force =-0.6279600E+01[-0.828E+01,-0.427E+01]  d Ewald  =-0.6279346E+01-0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0969


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.909137  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.510449 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5370: real time    0.8602
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4644.56       4581.28

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3565: real time   15.8676


--------------------------------------- Iteration   3869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0660
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6704: real time    3.6708
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7990: real time    3.8270

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4869335E-01  (-0.4344498E-02)
 number of electron     896.0000442 magnetization 
 augmentation part      199.8111983 magnetization 

  free energy =  -0.143295780777E+04  energy without entropy=  -0.143294916318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0726
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.6725: real time    3.6729
       DOS:  cpu time    0.0019: real time    0.0062
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8031: real time    3.8440

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5732057E-02  (-0.6424948E-02)
 number of electron     896.0000442 magnetization 
 augmentation part      199.8085869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  1.9778  1.9778  1.8479  1.8479  1.5174  1.2799  1.0520  1.0520  1.0037  0.8988
  0.8988  0.8317  0.8317  0.6570  0.6570  0.7539  0.5378  0.5378  0.6132  0.4718
  0.4718  0.2660  0.2660  0.3337  0.3337  0.2839  0.3778  0.3778  0.4214  0.4214
  0.4870  0.4652  0.4652  0.3685  0.3685  0.3862

  free energy =  -0.143296353983E+04  energy without entropy=  -0.143295473110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0844
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4702: real time    3.4706
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6115: real time    3.6487

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2810466E-03  (-0.4013797E-03)
 number of electron     896.0000442 magnetization 
 augmentation part      199.8100181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  2.0457  1.9138  1.8327  1.8327  1.6060  1.3581  1.0542  1.0542  1.0884  0.8487
  0.8487  0.8967  0.8967  0.6735  0.6735  0.7530  0.5367  0.5367  0.5877  0.5343
  0.5343  0.4867  0.4867  0.3249  0.3249  0.2757  0.2757  0.4061  0.4061  0.3773
  0.3773  0.2930  0.4455  0.4455  0.3399  0.3745  0.3916

  free energy =  -0.143296382088E+04  energy without entropy=  -0.143295517872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3869(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0740
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1389: real time    2.1391
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2026: real time    2.2409

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2853809E-04  (-0.4692105E-04)
 number of electron     896.0000442 magnetization 
 augmentation part      199.8100181 magnetization 

  free energy =  -0.143296384941E+04  energy without entropy=  -0.143295513388E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.90200-17040.60569-17114.52942  -282.60199  -399.69789  -285.55868
  Hartree  2531.42898  2700.63427  2607.17344  -221.77370  -371.42079  -244.97465
  E(xc)   -3993.68615 -3994.11993 -3992.94264     3.32407    -0.33111     1.77808
  Local    2408.29249  2051.96069  2214.83627   486.54182   776.80410   522.71672
  n-local -2685.33879 -2685.33879 -2685.33879     0.00000     0.00000     0.00000
  augment  1409.22018  1409.22018  1409.22018     0.00000     0.00000     0.00000
  Kinetic 10513.95169 10519.25435 10509.59031     8.02784    -9.40957     3.28541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.66508   -14.62640   -27.62212    -6.48197    -4.05526    -2.75312
  in kB     -11.12781   -10.38998   -19.62160    -4.60452    -2.88069    -1.95570
  external pressure =      -13.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.97 kB
  Total+kin.    11.210       7.003      -3.297      -6.294      -4.541      -4.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.96384941 eV

  energy  without entropy=    -1432.95513388  energy(sigma->0) =    -1432.96094424
 
 d Force = 0.5480656E-01[-0.759E-01, 0.186E+00]  d Energy = 0.5471264E-01 0.939E-04
 d Force =-0.4969260E+01[-0.697E+01,-0.296E+01]  d Ewald  =-0.4968911E+01-0.348E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1326


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.963849  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.565162 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5286: real time    0.5812
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4643.72       4581.00

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3763: real time   15.6710


--------------------------------------- Iteration   3870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0658
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6769: real time    3.6772
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8066: real time    3.8329

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7188306E-01  (-0.3911694E-02)
 number of electron     896.0000480 magnetization 
 augmentation part      199.8043459 magnetization 

  free energy =  -0.143303570394E+04  energy without entropy=  -0.143303024137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0740
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6293: real time    3.6297
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7697: real time    3.7974

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5137224E-02  (-0.5828281E-02)
 number of electron     896.0000480 magnetization 
 augmentation part      199.8022650 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.0106  2.0106  1.8016  1.8016  1.6716  1.4458  1.1115  1.0433  1.0433  0.9131
  0.9131  0.8709  0.8709  0.6825  0.6825  0.7622  0.7622  0.7350  0.5890  0.5890
  0.4915  0.4915  0.2522  0.2763  0.2763  0.3229  0.3229  0.5764  0.3888  0.3888
  0.4958  0.4958  0.4378  0.4378  0.3582  0.3582  0.4142  0.3860  0.3647

  free energy =  -0.143304084116E+04  energy without entropy=  -0.143303542613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0812
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3757: real time    3.3761
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5048: real time    3.5506

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2577906E-03  (-0.3792411E-03)
 number of electron     896.0000480 magnetization 
 augmentation part      199.8027144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1916  2.1916  1.6478  1.6478  1.2815  1.2815  1.1198  1.1198  1.0461  1.0461
  0.8534  0.8534  0.6963  0.6963  0.7301  0.7301  0.6336  0.5237  0.5237  0.4637
  0.4637  0.3451  0.3451  0.4455  0.4455  0.2863  0.2863  0.2888  0.3877  0.3877
  0.4408  0.3125  0.3681  0.3681  0.3619

  free energy =  -0.143304109895E+04  energy without entropy=  -0.143303578994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3870(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0653
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1749: real time    2.1752
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2465: real time    2.2680

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2445708E-04  (-0.5150607E-04)
 number of electron     896.0000480 magnetization 
 augmentation part      199.8027144 magnetization 

  free energy =  -0.143304112341E+04  energy without entropy=  -0.143303579587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.04185-17052.43591-17102.96156  -283.43412  -402.68667  -283.07440
  Hartree  2533.87199  2693.61498  2615.68905  -221.73942  -375.50579  -242.15253
  E(xc)   -3993.41173 -3993.96969 -3992.74433     3.21768    -0.45012     1.71262
  Local    2401.90387  2070.21091  2194.79371   487.37516   784.81153   517.36116
  n-local -2685.05214 -2685.05214 -2685.05214     0.00000     0.00000     0.00000
  augment  1409.14770  1409.14770  1409.14770     0.00000     0.00000     0.00000
  Kinetic 10512.62996 10519.30436 10508.82026     7.93005    -9.17045     3.09075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.58368   -14.81127   -27.93879    -6.65065    -3.00150    -3.06240
  in kB     -11.78036   -10.52130   -19.84655    -4.72435    -2.13214    -2.17540
  external pressure =      -14.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      4.64 kB
  Total+kin.    10.514       6.772      -3.362      -6.264      -3.749      -4.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.04112341 eV

  energy  without entropy=    -1433.03579587  energy(sigma->0) =    -1433.03934756
 
 d Force = 0.7716822E-01[-0.548E-01, 0.209E+00]  d Energy = 0.7727400E-01-0.106E-03
 d Force =-0.3597786E+01[-0.561E+01,-0.159E+01]  d Ewald  =-0.3597442E+01-0.344E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.041123  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.642436 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5389: real time    0.6491
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4640.77       4582.83

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2793: real time   15.5798


--------------------------------------- Iteration   3871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0685
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    3.7027: real time    3.7030
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0600: real time    0.0603
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8340: real time    3.8624

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9187261E-01  (-0.4001853E-02)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7960986 magnetization 

  free energy =  -0.143313297157E+04  energy without entropy=  -0.143313030228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0686
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6463: real time    3.6466
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8097

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5748704E-02  (-0.6477627E-02)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7963228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.1892  2.1892  1.7276  1.7276  1.3077  1.3077  1.1976  1.1976  1.0908  1.0908
  0.9737  0.9737  0.7613  0.7613  0.5848  0.5848  0.6769  0.6769  0.4684  0.4684
  0.5721  0.5721  0.4547  0.4547  0.3520  0.3520  0.3071  0.3071  0.2915  0.2915
  0.4301  0.4301  0.3634  0.3634  0.3595  0.3595  0.3837

  free energy =  -0.143313872027E+04  energy without entropy=  -0.143313614302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4669: real time    3.4673
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5970: real time    3.6292

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2911641E-03  (-0.4067899E-03)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7955554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1951  2.1951  1.7903  1.7903  1.3596  1.3596  1.0913  1.0913  1.1518  1.1518
  1.0691  1.0691  0.8288  0.8288  0.7507  0.7507  0.6428  0.6428  0.5912  0.4653
  0.4653  0.4082  0.4082  0.4947  0.4947  0.4403  0.4403  0.3524  0.3524  0.3047
  0.3047  0.2908  0.2908  0.3744  0.3744  0.3916  0.3628  0.3628

  free energy =  -0.143313901143E+04  energy without entropy=  -0.143313640414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3871(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0715
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1506: real time    2.1508
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2231: real time    2.2494

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2263569E-04  (-0.4811894E-04)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7955554 magnetization 

  free energy =  -0.143313903407E+04  energy without entropy=  -0.143313636988E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.81990-17064.94470-17091.48296  -283.69380  -404.92208  -280.19865
  Hartree  2535.68837  2686.00829  2624.43829  -221.18310  -379.04838  -239.21593
  E(xc)   -3993.12221 -3993.83201 -3992.54003     3.09665    -0.56301     1.64706
  Local    2396.77347  2089.70525  2174.61921   487.19335   791.47176   511.56494
  n-local -2684.74446 -2684.74446 -2684.74446     0.00000     0.00000     0.00000
  augment  1409.06707  1409.06707  1409.06707     0.00000     0.00000     0.00000
  Kinetic 10511.22563 10519.22223 10508.05937     7.84617    -8.92447     2.81902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.56352   -15.14982   -28.21499    -6.74072    -1.98618    -3.38356
  in kB     -12.47639   -10.76180   -20.04275    -4.78833    -1.41090    -2.40354
  external pressure =      -14.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.27 kB
  Total+kin.     9.755       6.435      -3.383      -6.182      -2.958      -4.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.13903407 eV

  energy  without entropy=    -1433.13636988  energy(sigma->0) =    -1433.13814601
 
 d Force = 0.9772518E-01[-0.350E-01, 0.230E+00]  d Energy = 0.9791066E-01-0.185E-03
 d Force =-0.2192201E+01[-0.421E+01,-0.179E+00]  d Ewald  =-0.2191904E+01-0.296E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.139034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.740347 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5413: real time    0.6252
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36887.20 KBytes
  max/ min on nodes  :       4642.03       4580.72

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4046: real time   15.6931


--------------------------------------- Iteration   3872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0940
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6963: real time    3.6967
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8278: real time    3.8829

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1094520E+00  (-0.4831938E-02)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7902410 magnetization 

  free energy =  -0.143324846347E+04  energy without entropy=  -0.143324784541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0863
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6392: real time    3.6396
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7710: real time    3.8219

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7060255E-02  (-0.7734976E-02)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7894161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1858  2.1858  1.7431  1.7431  1.3862  1.3862  1.2021  1.1110  1.1110  1.0085
  0.7654  0.7654  0.8213  0.8213  0.4641  0.4641  0.6315  0.6315  0.5617  0.5617
  0.5228  0.4356  0.4356  0.4223  0.4223  0.3797  0.3797  0.2740  0.2740  0.2885
  0.3646  0.3646  0.3671  0.3671  0.4114

  free energy =  -0.143325552372E+04  energy without entropy=  -0.143325502161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0680
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4506: real time    3.4510
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5828: real time    3.6148

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3317814E-03  (-0.4683882E-03)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7889241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.2059  2.2059  1.8042  1.8042  1.3788  1.3788  1.1182  1.1182  1.1513  1.1513
  0.7935  0.7935  0.8111  0.8111  0.4713  0.4713  0.6139  0.6139  0.6975  0.6357
  0.4409  0.4409  0.3798  0.3798  0.4413  0.4413  0.2645  0.2964  0.2964  0.3854
  0.3854  0.4331  0.4331  0.3386  0.3687  0.3687

  free energy =  -0.143325585551E+04  energy without entropy=  -0.143325505827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3872(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0711
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1456: real time    2.1458
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2216: real time    2.2451

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1005921E-04  (-0.5136240E-04)
 number of electron     896.0000120 magnetization 
 augmentation part      199.7889241 magnetization 

  free energy =  -0.143325586556E+04  energy without entropy=  -0.143325520863E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.49793-17077.84924-17080.12322  -283.44432  -406.35198  -276.90762
  Hartree  2536.75627  2677.72820  2633.04655  -220.13242  -381.93321  -236.06947
  E(xc)   -3992.81272 -3993.69406 -3992.32276     2.96280    -0.66172     1.57681
  Local    2393.23854  2110.30556  2154.72111   486.08714   796.63508   505.14309
  n-local -2684.39110 -2684.39110 -2684.39110     0.00000     0.00000     0.00000
  augment  1409.00542  1409.00542  1409.00542     0.00000     0.00000     0.00000
  Kinetic 10509.83176 10518.98883 10507.33448     7.78707    -8.69963     2.53696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.50123   -15.53788   -28.36100    -6.73973    -1.01146    -3.72022
  in kB     -13.14250   -11.03746   -20.14647    -4.78762    -0.71850    -2.64269
  external pressure =      -14.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.93 kB
  Total+kin.     9.004       6.069      -3.298      -6.045      -2.166      -4.851


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.25586556 eV

  energy  without entropy=    -1433.25520863  energy(sigma->0) =    -1433.25564659
 
 d Force = 0.1169732E+00[-0.161E-01, 0.250E+00]  d Energy = 0.1168315E+00 0.142E-03
 d Force =-0.7778351E+00[-0.280E+01, 0.124E+01]  d Ewald  =-0.7776634E+00-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.0994


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.255866  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.857178 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5297: real time    0.6126
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36885.94 KBytes
  max/ min on nodes  :       4643.02       4586.91

    ORTHCH:  cpu time    0.2548: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3661: real time   15.6720


--------------------------------------- Iteration   3873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0666
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7247: real time    3.7252
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8569: real time    3.8839

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1262635E+00  (-0.5663731E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.7859415 magnetization 

  free energy =  -0.143338211904E+04  energy without entropy=  -0.143338214257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0779
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.5893: real time    3.5897
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7338: real time    3.7622

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7639446E-02  (-0.8354086E-02)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7793253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2398  2.2398  1.8086  1.8086  1.4191  1.3391  1.2705  1.2705  1.1068  1.1068
  0.9200  0.8067  0.8067  0.8049  0.8049  0.6336  0.6336  0.5615  0.5615  0.6321
  0.4766  0.4766  0.2569  0.2569  0.3809  0.3809  0.4543  0.4543  0.2993  0.4315
  0.4315  0.4590  0.3734  0.3734  0.3864  0.3864  0.3683  0.3683

  free energy =  -0.143338975848E+04  energy without entropy=  -0.143339000592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0717
    SETDIJ:  cpu time    0.0242: real time    0.0251
     EDDAV:  cpu time    3.4096: real time    3.4099
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5410: real time    3.5777

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3745019E-03  (-0.5267545E-03)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7815441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2560  2.2560  1.8315  1.8315  1.4196  1.3507  1.2879  1.2879  1.1092  1.1092
  0.9261  0.8437  0.8437  0.7443  0.7443  0.8035  0.8035  0.4991  0.4991  0.5816
  0.5816  0.5872  0.4693  0.4693  0.2641  0.2641  0.3750  0.3750  0.3033  0.3899
  0.3899  0.3887  0.3887  0.4150  0.4150  0.3640  0.3640  0.3831  0.3831

  free energy =  -0.143339013298E+04  energy without entropy=  -0.143339040148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3873(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.1507
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    2.1490: real time    2.1493
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2264: real time    2.3275

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2385083E-04  (-0.5885382E-04)
 number of electron     895.9999887 magnetization 
 augmentation part      199.7815441 magnetization 

  free energy =  -0.143339015683E+04  energy without entropy=  -0.143339029358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5544: real time    0.5548
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.31780-17090.86514-17068.91119  -282.74308  -406.93396  -273.17851
  Hartree  2537.16288  2668.87232  2641.53867  -218.44137  -384.03960  -232.51436
  E(xc)   -3992.49487 -3993.56252 -3992.10378     2.81681    -0.74611     1.50463
  Local    2391.39841  2131.56886  2135.01036   483.92376   800.09764   497.90706
  n-local -2684.00512 -2684.00512 -2684.00512     0.00000     0.00000     0.00000
  augment  1408.93833  1408.93833  1408.93833     0.00000     0.00000     0.00000
  Kinetic 10508.46759 10518.57001 10506.63217     7.75296    -8.49032     2.23989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.48206   -16.11474   -28.53203    -6.69091    -0.11234    -4.04128
  in kB     -13.83924   -11.44724   -20.26796    -4.75294    -0.07980    -2.87076
  external pressure =      -15.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.52 kB
  Total+kin.     8.202       5.581      -3.223      -5.886      -1.396      -5.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39015683 eV

  energy  without entropy=    -1433.39029358  energy(sigma->0) =    -1433.39020242
 
 d Force = 0.1346676E+00[ 0.832E-03, 0.269E+00]  d Energy = 0.1342913E+00 0.376E-03
 d Force = 0.6239560E+00[-0.140E+01, 0.265E+01]  d Ewald  = 0.6239155E+00 0.406E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.390157  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.991469 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5431: real time    0.6019
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36882.00 KBytes
  max/ min on nodes  :       4644.84       4586.62

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3185: real time   15.6320


--------------------------------------- Iteration   3874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1259
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7134: real time    3.7139
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.9334

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1424299E+00  (-0.5528950E-02)
 number of electron     895.9999764 magnetization 
 augmentation part      199.7742414 magnetization 

  free energy =  -0.143353256289E+04  energy without entropy=  -0.143353197247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1287
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5860: real time    3.5865
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.8117

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7552523E-02  (-0.8182821E-02)
 number of electron     895.9999764 magnetization 
 augmentation part      199.7720350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2937  2.2937  1.7651  1.7651  1.5283  1.3716  1.3716  1.1058  1.1058  1.0152
  1.0152  0.7713  0.7713  0.7967  0.7147  0.6148  0.6148  0.5166  0.5166  0.2491
  0.2491  0.4457  0.4457  0.5308  0.2769  0.4564  0.4564  0.3876  0.3876  0.3290
  0.3290  0.3872  0.3872  0.3797  0.3797  0.4025

  free energy =  -0.143354011541E+04  energy without entropy=  -0.143353950107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0744
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.4401: real time    3.4404
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5812: real time    3.6117

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3462614E-03  (-0.5150143E-03)
 number of electron     895.9999764 magnetization 
 augmentation part      199.7733234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2930  2.2930  1.8120  1.8120  1.5647  1.3432  1.3432  1.0910  1.0910  1.0097
  1.0097  0.7823  0.7823  0.8988  0.7539  0.6180  0.6180  0.5150  0.5150  0.6047
  0.6047  0.2569  0.2569  0.4713  0.4713  0.3842  0.3842  0.3969  0.3969  0.2998
  0.3275  0.3275  0.3710  0.3710  0.4042  0.4042  0.3606

  free energy =  -0.143354046167E+04  energy without entropy=  -0.143354006975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3874(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2372: real time    2.2375
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3111: real time    2.3313

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3259600E-04  (-0.6226650E-04)
 number of electron     895.9999764 magnetization 
 augmentation part      199.7733234 magnetization 

  free energy =  -0.143354049427E+04  energy without entropy=  -0.143354014151E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5628: real time    0.5631
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.49524-17103.71923-17057.87468  -281.63769  -406.63653  -268.99288
  Hartree  2536.36874  2659.55886  2650.06717  -216.28048  -385.16740  -228.68478
  E(xc)   -3992.16732 -3993.43055 -3991.87971     2.65729    -0.81606     1.42857
  Local    2392.06869  2153.15017  2115.41369   480.91856   801.62795   489.97705
  n-local -2683.59126 -2683.59126 -2683.59126     0.00000     0.00000     0.00000
  augment  1408.89654  1408.89654  1408.89654     0.00000     0.00000     0.00000
  Kinetic 10507.16673 10517.92457 10505.92933     7.74380    -8.29975     1.95750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.38461   -16.84239   -28.67039    -6.59853     0.70822    -4.31454
  in kB     -14.48037   -11.96413   -20.36625    -4.68732     0.50309    -3.06487
  external pressure =      -15.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.11 kB
  Total+kin.     7.434       4.999      -3.118      -5.711      -0.650      -5.282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.54049427 eV

  energy  without entropy=    -1433.54014151  energy(sigma->0) =    -1433.54037668
 
 d Force = 0.1505829E+00[ 0.163E-01, 0.285E+00]  d Energy = 0.1503374E+00 0.246E-03
 d Force = 0.1995006E+01[-0.402E-01, 0.403E+01]  d Ewald  = 0.1994737E+01 0.269E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.540494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.141807 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5365: real time    0.5834
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4641.47       4587.61

    ORTHCH:  cpu time    0.2545: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4705: real time   15.7714


--------------------------------------- Iteration   3875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.6869: real time    3.6873
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8231: real time    3.8445

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1578182E+00  (-0.4723651E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7693738 magnetization 

  free energy =  -0.143369827988E+04  energy without entropy=  -0.143369570724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0728
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6189: real time    3.6194
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7623: real time    3.7878

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6800628E-02  (-0.7431045E-02)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7658882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.3078  2.3078  1.8810  1.8810  1.5674  1.3650  1.3650  1.0590  1.0590  1.0414
  1.0414  0.7296  0.7296  0.8249  0.8249  0.7208  0.7208  0.6836  0.6836  0.5193
  0.5193  0.2630  0.2630  0.4324  0.4324  0.3860  0.3860  0.2974  0.2974  0.3126
  0.4755  0.4755  0.3819  0.3819  0.4557  0.3931  0.3931  0.3925  0.3972

  free energy =  -0.143370508051E+04  energy without entropy=  -0.143370246124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0738
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3666: real time    3.3670
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5121: real time    3.5369

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3326165E-03  (-0.4337349E-03)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7659184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.2760  2.2760  1.8652  1.8652  1.4315  1.4315  1.1035  1.1035  0.9568  0.9568
  0.8056  0.8056  0.8700  0.8700  0.8970  0.5911  0.5911  0.4749  0.4749  0.2476
  0.2476  0.2781  0.2781  0.5179  0.5179  0.3894  0.3894  0.3211  0.4930  0.4159
  0.4159  0.4504  0.4504  0.3862  0.3862

  free energy =  -0.143370541313E+04  energy without entropy=  -0.143370272327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3875(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.1132: real time    2.1152
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.1779: real time    2.2141

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3232045E-04  (-0.4746059E-04)
 number of electron     895.9999859 magnetization 
 augmentation part      199.7659184 magnetization 

  free energy =  -0.143370544545E+04  energy without entropy=  -0.143370278738E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.21053-17116.16202-17047.03717  -280.16539  -405.43700  -264.33995
  Hartree  2534.41864  2649.58123  2658.58121  -213.91250  -385.34969  -224.65576
  E(xc)   -3991.83619 -3993.29706 -3991.64720     2.48875    -0.86860     1.34632
  Local    2395.26185  2174.99837  2095.95509   477.43487   801.19353   481.37725
  n-local -2683.16168 -2683.16168 -2683.16168     0.00000     0.00000     0.00000
  augment  1408.86479  1408.86479  1408.86479     0.00000     0.00000     0.00000
  Kinetic 10506.03389 10517.11122 10505.25876     7.71211    -8.10234     1.73228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.26069   -17.69662   -28.81768    -6.44217     1.43590    -4.53986
  in kB     -15.10271   -12.57094   -20.47087    -4.57625     1.02001    -3.22493
  external pressure =      -16.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      2.66 kB
  Total+kin.     6.663       4.345      -3.015      -5.509       0.064      -5.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.70544545 eV

  energy  without entropy=    -1433.70278738  energy(sigma->0) =    -1433.70455942
 
 d Force = 0.1649920E+00[ 0.302E-01, 0.300E+00]  d Energy = 0.1649512E+00 0.408E-04
 d Force = 0.3321295E+01[ 0.128E+01, 0.536E+01]  d Ewald  = 0.3320740E+01 0.555E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.705445  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.306758 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5377: real time    0.5944
    FEWALD:  cpu time    0.0090: real time    0.0094

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4639.50       4582.97

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2415: real time   15.4908


--------------------------------------- Iteration   3876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.2308
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.7128: real time    3.7131
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0574: real time    0.0575
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8403: real time    4.0330

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1713575E+00  (-0.4939273E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7605248 magnetization 

  free energy =  -0.143387677063E+04  energy without entropy=  -0.143386992083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0727
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6447: real time    3.6451
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7758: real time    3.8118

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6602427E-02  (-0.7261629E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7573114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.2728  2.2728  1.8926  1.8926  1.4435  1.4435  1.1513  1.1513  1.0327  1.0327
  0.9876  0.9876  0.8067  0.8067  0.8423  0.7809  0.7809  0.5251  0.5251  0.5666
  0.4694  0.4694  0.2786  0.2786  0.2530  0.2530  0.3945  0.3945  0.4137  0.4137
  0.3185  0.3439  0.3956  0.3956  0.4751  0.4344  0.4344

  free energy =  -0.143388337306E+04  energy without entropy=  -0.143387664975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0656
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4296: real time    3.4299
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5603: real time    3.5902

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2945705E-03  (-0.4256045E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7586186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.2637  2.2637  1.9286  1.9286  1.4278  1.4278  1.2408  1.2408  1.0404  1.0404
  1.0052  1.0052  0.8169  0.8169  0.8034  0.8034  0.8256  0.5352  0.5352  0.5228
  0.5228  0.5759  0.2806  0.2806  0.2483  0.2612  0.4454  0.4454  0.3724  0.3724
  0.4155  0.4155  0.3260  0.4740  0.3985  0.3985  0.3979  0.3979

  free energy =  -0.143388366763E+04  energy without entropy=  -0.143387703343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3876(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0719
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2014: real time    2.2017
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2753: real time    2.3018

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2785238E-04  (-0.5168603E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7586186 magnetization 

  free energy =  -0.143388369548E+04  energy without entropy=  -0.143387700297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.59920-17127.97710-17036.42131  -278.35552  -403.32275  -259.21815
  Hartree  2531.71349  2639.95152  2667.02138  -211.23030  -384.78971  -220.25541
  E(xc)   -3991.50717 -3993.16194 -3991.41211     2.30661    -0.90380     1.26107
  Local    2400.84212  2195.99344  2076.85004   473.34071   798.96719   471.99531
  n-local -2682.71232 -2682.71232 -2682.71232     0.00000     0.00000     0.00000
  augment  1408.85040  1408.85040  1408.85040     0.00000     0.00000     0.00000
  Kinetic 10504.98480 10516.07797 10504.57199     7.66984    -7.92398     1.55635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.05936   -18.60951   -28.88340    -6.26866     2.02695    -4.66082
  in kB     -15.67005   -13.21941   -20.51756    -4.45299     1.43986    -3.31085
  external pressure =      -16.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      2.25 kB
  Total+kin.     5.928       3.667      -2.855      -5.315       0.714      -5.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88369548 eV

  energy  without entropy=    -1433.87700297  energy(sigma->0) =    -1433.88146464
 
 d Force = 0.1782778E+00[ 0.435E-01, 0.313E+00]  d Energy = 0.1782500E+00 0.278E-04
 d Force = 0.4588559E+01[ 0.254E+01, 0.664E+01]  d Ewald  = 0.4587732E+01 0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.883695  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.485008 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5220: real time    0.5955
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4642.45       4582.97

    ORTHCH:  cpu time    0.2660: real time    0.2662
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4251: real time   15.8590


--------------------------------------- Iteration   3877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0673
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.7623: real time    3.7625
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8916: real time    3.9205

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1832053E+00  (-0.5019072E-02)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7535727 magnetization 

  free energy =  -0.143406687296E+04  energy without entropy=  -0.143405396230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0721
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6578: real time    3.6581
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7885: real time    3.8246

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6497035E-02  (-0.7198702E-02)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7475935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2505  2.2505  1.8198  1.8198  1.4474  1.4474  1.3272  1.3272  0.9593  0.9593
  0.9953  0.7719  0.7719  0.8482  0.5579  0.5579  0.6777  0.4196  0.4196  0.5688
  0.5688  0.5153  0.5153  0.2820  0.2820  0.2558  0.3804  0.3804  0.4570  0.4033
  0.4033  0.3214  0.3587  0.3658  0.3912

  free energy =  -0.143407336999E+04  energy without entropy=  -0.143406079510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0673
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4168: real time    3.4172
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5465: real time    3.5793

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3266664E-03  (-0.4369588E-03)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7482632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.2477  2.2477  1.8252  1.8252  1.4422  1.4422  1.3754  1.3754  1.0748  1.0748
  0.9775  0.8533  0.7621  0.7621  0.4581  0.4581  0.5573  0.5573  0.6362  0.6362
  0.5801  0.5160  0.5160  0.3889  0.3889  0.2726  0.2726  0.3178  0.3178  0.2819
  0.4321  0.3971  0.3971  0.3575  0.3750  0.3750

  free energy =  -0.143407369666E+04  energy without entropy=  -0.143406095667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3877(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0713
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2260: real time    2.2262
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2977: real time    2.3244

 eigenvalue-minimisations  :   912
 total energy-change (2. order) : 0.7061462E-06  (-0.5679636E-04)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7482632 magnetization 

  free energy =  -0.143407369595E+04  energy without entropy=  -0.143406107087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0427: real time    0.0429
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.74519-17138.98413-17026.04878  -276.22949  -400.29271  -253.63918
  Hartree  2527.32762  2630.56875  2675.19966  -208.10570  -383.14785  -215.79939
  E(xc)   -3991.18660 -3993.03276 -3991.18160     2.11443    -0.92877     1.16777
  Local    2409.66740  2215.86006  2058.13722   468.55371   794.55209   462.12794
  n-local -2682.21930 -2682.21930 -2682.21930     0.00000     0.00000     0.00000
  augment  1408.83187  1408.83187  1408.83187     0.00000     0.00000     0.00000
  Kinetic 10504.08269 10514.85207 10503.91384     7.58653    -7.74574     1.46146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.87298   -19.75491   -28.99857    -6.08052     2.43702    -4.68139
  in kB     -16.24801   -14.03306   -20.59937    -4.31935     1.73115    -3.32547
  external pressure =      -16.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.76 kB
  Total+kin.     5.163       2.843      -2.731      -5.132       1.268      -5.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.07369595 eV

  energy  without entropy=    -1434.06107087  energy(sigma->0) =    -1434.06948759
 
 d Force = 0.1905066E+00[ 0.554E-01, 0.326E+00]  d Energy = 0.1900005E+00 0.506E-03
 d Force = 0.5781263E+01[ 0.373E+01, 0.784E+01]  d Ewald  = 0.5780167E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.073696  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.675009 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5252: real time    0.5852
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4642.17       4581.00

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4910: real time   15.7499


--------------------------------------- Iteration   3878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0681
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7780: real time    3.7783
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9076: real time    3.9364

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1931654E+00  (-0.6004238E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7423800 magnetization 

  free energy =  -0.143426686205E+04  energy without entropy=  -0.143424694581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0679
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6432: real time    3.6435
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7749: real time    3.8086

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7602377E-02  (-0.8272043E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7376525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.2695  2.2695  1.8697  1.8697  1.5831  1.4880  1.4880  1.3860  1.0903  1.0903
  1.0341  0.7202  0.7202  0.7880  0.7880  0.5274  0.5274  0.7245  0.5250  0.5250
  0.5141  0.5141  0.2545  0.2545  0.4252  0.4252  0.2853  0.2853  0.3700  0.3700
  0.5063  0.4677  0.4677  0.3487  0.4094  0.3748  0.3748  0.3866

  free energy =  -0.143427446443E+04  energy without entropy=  -0.143425447562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0720
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4454: real time    3.4461
       DOS:  cpu time    0.0020: real time    0.0255
    CHARGE:  cpu time    0.0581: real time    0.0646
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5846: real time    3.6405

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3965088E-03  (-0.4833075E-03)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7389747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2828  2.2828  1.8668  1.8668  1.5063  1.5063  1.4846  1.4846  1.1348  1.1348
  1.0774  0.6725  0.6725  0.8052  0.8052  0.7281  0.7281  0.7088  0.5748  0.5748
  0.2561  0.2561  0.4444  0.4444  0.4772  0.4772  0.2484  0.2859  0.3646  0.3646
  0.5019  0.4084  0.4084  0.4384  0.4384  0.3586  0.4100  0.3841  0.3841

  free energy =  -0.143427486093E+04  energy without entropy=  -0.143425491084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3878(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0664
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.1646: real time    2.1796
       DOS:  cpu time    0.0019: real time    0.7055
    --------------------------------------------
      LOOP:  cpu time    2.2275: real time    2.9764

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3459226E-04  (-0.5338385E-04)
 number of electron     895.9999948 magnetization 
 augmentation part      199.7389747 magnetization 

  free energy =  -0.143427489553E+04  energy without entropy=  -0.143425483719E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5683: real time    0.5686
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0627: real time    0.0629
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.67882-17149.04713-17015.93725  -273.80307  -396.35659  -247.62955
  Hartree  2522.13931  2621.19575  2683.05017  -204.64420  -380.48144  -210.97838
  E(xc)   -3990.87165 -3992.90074 -3990.95184     1.91796    -0.93898     1.07060
  Local    2420.96587  2234.79851  2039.99395   463.21570   788.07641   451.52253
  n-local -2681.70628 -2681.70628 -2681.70628     0.00000     0.00000     0.00000
  augment  1408.82638  1408.82638  1408.82638     0.00000     0.00000     0.00000
  Kinetic 10503.32360 10513.44737 10503.25878     7.41224    -7.56741     1.40527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.63307   -21.01762   -29.09756    -5.90138     2.73199    -4.60953
  in kB     -16.78795   -14.93004   -20.66969    -4.19209     1.94069    -3.27442
  external pressure =      -17.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.26 kB
  Total+kin.     4.421       1.955      -2.600      -4.980       1.770      -5.388


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.27489553 eV

  energy  without entropy=    -1434.25483719  energy(sigma->0) =    -1434.26820941
 
 d Force = 0.2016233E+00[ 0.666E-01, 0.337E+00]  d Energy = 0.2011996E+00 0.424E-03
 d Force = 0.6886691E+01[ 0.483E+01, 0.895E+01]  d Ewald  = 0.6885328E+01 0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.274896  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.876208 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5288: real time    0.5932
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4638.52       4583.39

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4711: real time   16.7438


--------------------------------------- Iteration   3879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0681
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7783: real time    3.7787
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9075: real time    3.9367

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2028480E+00  (-0.7240617E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7322333 magnetization 

  free energy =  -0.143447770889E+04  energy without entropy=  -0.143444929980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0727
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6185: real time    3.6189
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7577: real time    3.7861

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8216466E-02  (-0.8840135E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7276024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.3494  2.1560  1.7932  1.7011  1.7011  1.5156  1.4053  1.4053  1.0814  1.0814
  0.9452  0.9452  0.9189  0.5874  0.5874  0.6558  0.6558  0.4513  0.4513  0.5235
  0.5235  0.2609  0.2609  0.5102  0.4202  0.4202  0.3679  0.3679  0.3363  0.3363
  0.3055  0.4405  0.4114  0.4114  0.3674  0.3674

  free energy =  -0.143448592536E+04  energy without entropy=  -0.143445769119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0847
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4762: real time    3.4765
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6221: real time    3.6559

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4127483E-03  (-0.5399253E-03)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7290738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.3942  2.1323  1.7817  1.7218  1.7218  1.4992  1.3791  1.3791  1.1038  1.1038
  0.9508  0.9508  0.9891  0.7292  0.5960  0.5960  0.5283  0.5283  0.4535  0.4535
  0.5732  0.5732  0.3383  0.3383  0.2550  0.2550  0.3514  0.3514  0.4882  0.4408
  0.4408  0.2943  0.4193  0.4193  0.3463  0.3738  0.3738

  free energy =  -0.143448633810E+04  energy without entropy=  -0.143445820254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3879(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0258
     EDDAV:  cpu time    2.1690: real time    2.1692
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2409: real time    2.2672

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3376964E-04  (-0.6081651E-04)
 number of electron     895.9999851 magnetization 
 augmentation part      199.7290738 magnetization 

  free energy =  -0.143448637187E+04  energy without entropy=  -0.143445828829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.37236-17158.07496-17006.10443  -271.08936  -391.53632  -241.23196
  Hartree  2515.93603  2612.17821  2690.84628  -201.05476  -376.97160  -206.09610
  E(xc)   -3990.55254 -3992.75760 -3990.71391     1.71691    -0.93524     0.96968
  Local    2434.93963  2252.37043  2022.16018   457.58044   779.73606   440.52372
  n-local -2681.16781 -2681.16781 -2681.16781     0.00000     0.00000     0.00000
  augment  1408.86465  1408.86465  1408.86465     0.00000     0.00000     0.00000
  Kinetic 10502.71581 10511.91124 10502.63393     7.13450    -7.39445     1.38300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.26807   -22.30731   -29.11259    -5.71228     2.89845    -4.45166
  in kB     -17.23902   -15.84618   -20.68037    -4.05776     2.05893    -3.16227
  external pressure =      -17.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.80 kB
  Total+kin.     3.754       1.066      -2.415      -4.844       2.208      -5.233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.48637187 eV

  energy  without entropy=    -1434.45828829  energy(sigma->0) =    -1434.47701068
 
 d Force = 0.2119855E+00[ 0.772E-01, 0.347E+00]  d Energy = 0.2114763E+00 0.509E-03
 d Force = 0.7890017E+01[ 0.582E+01, 0.996E+01]  d Ewald  = 0.7888445E+01 0.157E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.486372  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.087684 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5324: real time    0.6300
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4640.34       4581.84

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4920: real time   15.8165


--------------------------------------- Iteration   3880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0731
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7853: real time    3.7857
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9137: real time    3.9478

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2124052E+00  (-0.7121587E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7242877 magnetization 

  free energy =  -0.143469874334E+04  energy without entropy=  -0.143466249845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6363: real time    3.6366
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7706: real time    3.8033

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8368870E-02  (-0.9010787E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7185749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8009
  2.3956  2.1532  1.7738  1.7738  1.7744  1.5040  1.5040  1.4673  1.1410  1.1410
  0.9787  0.9787  0.9757  0.7378  0.7378  0.7063  0.5893  0.5893  0.4545  0.4545
  0.4792  0.4792  0.2542  0.2542  0.3537  0.3537  0.5283  0.3416  0.3416  0.3010
  0.4833  0.4247  0.4247  0.4472  0.4026  0.4026  0.4033  0.3811  0.3494

  free energy =  -0.143470711221E+04  energy without entropy=  -0.143467091858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0732
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4577: real time    3.4581
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5873: real time    3.6254

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4175463E-03  (-0.5308587E-03)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7189861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.4129  1.9237  1.9237  1.5297  1.5297  1.5197  1.3832  1.3832  0.9694  0.9694
  0.9489  0.8154  0.8154  0.7267  0.5091  0.5091  0.6115  0.5095  0.5095  0.5694
  0.3969  0.3969  0.2738  0.2738  0.3504  0.3504  0.4653  0.4653  0.2890  0.3976
  0.3976  0.3407  0.3407  0.4070  0.3639

  free energy =  -0.143470752976E+04  energy without entropy=  -0.143467138948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3880(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0737
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2262: real time    2.2265
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2879: real time    2.3276

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3958478E-04  (-0.6312832E-04)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7189861 magnetization 

  free energy =  -0.143470756934E+04  energy without entropy=  -0.143467130074E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.74237-17166.02013-16996.56485  -268.09995  -385.86696  -234.50619
  Hartree  2508.36291  2603.36984  2698.35944  -197.31632  -372.56346  -200.96557
  E(xc)   -3990.24274 -3992.60830 -3990.47981     1.51134    -0.91890     0.86357
  Local    2451.79248  2268.57681  2004.79242   451.62271   769.49936   429.00249
  n-local -2680.58606 -2680.58606 -2680.58606     0.00000     0.00000     0.00000
  augment  1408.91440  1408.91440  1408.91440     0.00000     0.00000     0.00000
  Kinetic 10502.21687 10510.22842 10502.02763     6.74715    -7.24718     1.38245
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.91598   -23.75649   -29.16830    -5.53507     2.90285    -4.22325
  in kB     -17.69927   -16.87562   -20.71994    -3.93188     2.06206    -3.00002
  external pressure =      -18.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.29 kB
  Total+kin.     3.069       0.080      -2.266      -4.740       2.553      -5.023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.70756934 eV

  energy  without entropy=    -1434.67130074  energy(sigma->0) =    -1434.69547981
 
 d Force = 0.2214985E+00[ 0.868E-01, 0.356E+00]  d Energy = 0.2211975E+00 0.301E-03
 d Force = 0.8777460E+01[ 0.670E+01, 0.109E+02]  d Ewald  = 0.8775706E+01 0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.707569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.308882 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5341: real time    0.5965
    FEWALD:  cpu time    0.0087: real time    0.0094

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4638.80       4580.58

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5061: real time   15.8400


--------------------------------------- Iteration   3881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0685
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7554: real time    3.7603
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8823: real time    3.9165

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2221897E+00  (-0.5838568E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7124420 magnetization 

  free energy =  -0.143492971949E+04  energy without entropy=  -0.143488587643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0709
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6551: real time    3.6554
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8215

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7287410E-02  (-0.7898642E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7076086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.4238  1.9573  1.9573  1.6589  1.6589  1.6130  1.3147  1.1592  1.1592  1.1763
  0.8815  0.8815  0.8019  0.5333  0.5333  0.6264  0.6264  0.7196  0.6650  0.5870
  0.3983  0.3983  0.2869  0.2869  0.2665  0.4871  0.3659  0.3659  0.3372  0.3372
  0.4300  0.4300  0.4023  0.4023  0.3267  0.3734  0.4101

  free energy =  -0.143493700689E+04  energy without entropy=  -0.143489338562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4309: real time    3.4312
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5615: real time    3.5963

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3473080E-03  (-0.4509797E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7087479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.4277  1.9270  1.9270  1.7020  1.7020  1.6934  1.2859  1.2859  1.2861  1.2861
  0.9017  0.9017  0.5250  0.5250  0.6327  0.6327  0.6919  0.6812  0.6282  0.6282
  0.4179  0.4179  0.4831  0.4831  0.4918  0.4079  0.4079  0.2776  0.2776  0.2678
  0.3510  0.3510  0.3313  0.3313  0.4287  0.3735  0.3896  0.3896

  free energy =  -0.143493735420E+04  energy without entropy=  -0.143489390334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3881(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0628
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1516: real time    2.1519
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2156: real time    2.2428

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2546073E-04  (-0.4966429E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.7087479 magnetization 

  free energy =  -0.143493737966E+04  energy without entropy=  -0.143489383653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0375
    FORNL :  cpu time    0.5685: real time    0.5686
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.65233-17172.87496-16987.33397  -264.84848  -379.39522  -227.52716
  Hartree  2500.19470  2595.42540  2705.64801  -193.50640  -367.44526  -195.86462
  E(xc)   -3989.93766 -3992.44754 -3990.24558     1.30641    -0.89329     0.75242
  Local    2470.77124  2282.93675  1988.00267   445.45334   757.64050   417.31491
  n-local -2679.99316 -2679.99316 -2679.99316     0.00000     0.00000     0.00000
  augment  1409.00216  1409.00216  1409.00216     0.00000     0.00000     0.00000
  Kinetic 10501.77872 10508.41484 10501.40506     6.22604    -7.11112     1.39809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.46780   -25.16800   -29.14630    -5.36909     2.79562    -3.92637
  in kB     -18.09126   -17.87829   -20.70431    -3.81398     1.98589    -2.78913
  external pressure =      -18.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.16 kB
  Total+kin.     2.446      -0.866      -2.069      -4.667       2.834      -4.760


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.93737966 eV

  energy  without entropy=    -1434.89383653  energy(sigma->0) =    -1434.92286529
 
 d Force = 0.2299472E+00[ 0.955E-01, 0.364E+00]  d Energy = 0.2298103E+00 0.137E-03
 d Force = 0.9535843E+01[ 0.746E+01, 0.116E+02]  d Ewald  = 0.9533958E+01 0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.937380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.538692 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5387: real time    0.5895
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4629.09       4584.38

    ORTHCH:  cpu time    0.2655: real time    0.2655
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4403: real time   15.7156


--------------------------------------- Iteration   3882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0705
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7479: real time    3.7490
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9089

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2293280E+00  (-0.4924679E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7035429 magnetization 

  free energy =  -0.143516668225E+04  energy without entropy=  -0.143511673586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6371: real time    3.6374
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7662: real time    3.8016

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6999487E-02  (-0.7605064E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6947245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.2950  2.1342  1.8563  1.8563  1.7569  1.5840  1.4230  1.4230  1.2052  1.0036
  1.0036  0.6395  0.6395  0.6619  0.6619  0.5362  0.5362  0.6364  0.5514  0.4304
  0.4304  0.4938  0.4938  0.2656  0.2656  0.4340  0.4340  0.3712  0.3712  0.3330
  0.3330  0.3698  0.3698  0.3821  0.3595

  free energy =  -0.143517368174E+04  energy without entropy=  -0.143512374552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0821
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5207: real time    3.5211
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6683: real time    3.6980

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3186359E-03  (-0.4715449E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6964130 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.3023  2.1292  1.9169  1.8334  1.8334  1.4840  1.4840  1.5513  1.2620  1.0248
  1.0248  0.6417  0.6417  0.6682  0.6682  0.5297  0.5297  0.6231  0.6231  0.6398
  0.4225  0.4225  0.2649  0.2649  0.4784  0.3886  0.3886  0.3602  0.3602  0.3339
  0.3339  0.4225  0.4225  0.3763  0.3763  0.3695

  free energy =  -0.143517400037E+04  energy without entropy=  -0.143512403414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3882(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0624: real time    0.0812
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2389: real time    2.2391
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3279: real time    2.3473

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.9811694E-05  (-0.5808662E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6964130 magnetization 

  free energy =  -0.143517401018E+04  energy without entropy=  -0.143512414340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.91509-17178.66660-16978.42785  -261.35263  -372.18021  -220.38430
  Hartree  2490.96920  2587.88423  2712.57854  -189.40421  -361.34599  -190.62851
  E(xc)   -3989.64384 -3992.28213 -3990.01726     1.10026    -0.85530     0.63978
  Local    2492.03329  2295.71675  1971.78888   438.81973   743.94587   405.39205
  n-local -2679.36930 -2679.36930 -2679.36930     0.00000     0.00000     0.00000
  augment  1409.09249  1409.09249  1409.09249     0.00000     0.00000     0.00000
  Kinetic 10501.39356 10506.51754 10500.80786     5.59731    -6.99370     1.42181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.07117   -26.73849   -29.17811    -5.23954     2.57068    -3.55917
  in kB     -18.51987   -18.99391   -20.72691    -3.72195     1.82610    -2.52828
  external pressure =      -19.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.68 kB
  Total+kin.     1.783      -1.914      -1.921      -4.640       3.041      -4.442


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.17401018 eV

  energy  without entropy=    -1435.12414340  energy(sigma->0) =    -1435.15738792
 
 d Force = 0.2369051E+00[ 0.102E+00, 0.371E+00]  d Energy = 0.2366305E+00 0.275E-03
 d Force = 0.1015007E+02[ 0.806E+01, 0.122E+02]  d Ewald  = 0.1014810E+02 0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.174010  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.775323 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5306: real time    0.5842
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4629.94       4583.81

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5920: real time   15.8329


--------------------------------------- Iteration   3883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0617
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7695: real time    3.7698
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8969: real time    3.9217

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2346277E+00  (-0.4407403E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6888725 magnetization 

  free energy =  -0.143540862808E+04  energy without entropy=  -0.143535288049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0643
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6165: real time    3.6169
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7762

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6588641E-02  (-0.7250192E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6819085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.3018  2.1526  1.8069  1.8069  1.6319  1.6319  1.6794  1.5627  1.2525  1.2525
  0.8742  0.8742  0.6455  0.6455  0.6650  0.6650  0.7014  0.5474  0.5474  0.6073
  0.4212  0.4212  0.5152  0.3687  0.3687  0.3019  0.3019  0.2739  0.4566  0.4566
  0.4137  0.4137  0.2959  0.3133  0.3864  0.3864  0.3742  0.3742

  free energy =  -0.143541521672E+04  energy without entropy=  -0.143535972576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0621
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3554: real time    3.3558
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4872: real time    3.5134

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2920540E-03  (-0.4196226E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6835587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.3246  2.0888  1.8332  1.8332  1.6790  1.6790  1.6453  1.5506  1.3143  1.3143
  0.9028  0.9028  0.6400  0.6400  0.7314  0.6607  0.6607  0.6775  0.6775  0.5322
  0.5322  0.5783  0.3780  0.3780  0.2447  0.2447  0.5239  0.3786  0.3786  0.4119
  0.4119  0.3148  0.3148  0.4309  0.3663  0.3663  0.3704  0.3700  0.3700

  free energy =  -0.143541550878E+04  energy without entropy=  -0.143535997927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3883(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0570
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1614: real time    2.1616
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2295: real time    2.2465

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2949101E-04  (-0.4858835E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6835587 magnetization 

  free energy =  -0.143541553827E+04  energy without entropy=  -0.143536001843E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0649: real time    0.0655
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17289.30253-17183.44971-16969.86584  -257.63446  -364.29282  -213.17719
  Hartree  2481.11253  2580.60721  2718.91080  -185.30854  -354.61477  -185.42246
  E(xc)   -3989.36939 -3992.11333 -3989.79978     0.89351    -0.80807     0.52422
  Local    2514.90286  2307.11053  1956.39251   432.03014   728.86289   393.46321
  n-local -2678.70531 -2678.70531 -2678.70531     0.00000     0.00000     0.00000
  augment  1409.17056  1409.17056  1409.17056     0.00000     0.00000     0.00000
  Kinetic 10501.03352 10504.57303 10500.20087     4.87973    -6.88566     1.43541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.78924   -28.43849   -29.32767    -5.13962     2.26157    -3.17680
  in kB     -19.02996   -20.20152   -20.83315    -3.65097     1.60653    -2.25667
  external pressure =      -20.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -1.29 kB
  Total+kin.     1.040      -3.045      -1.866      -4.652       3.190      -4.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.41553827 eV

  energy  without entropy=    -1435.36001843  energy(sigma->0) =    -1435.39703166
 
 d Force = 0.2417761E+00[ 0.107E+00, 0.376E+00]  d Energy = 0.2415281E+00 0.248E-03
 d Force = 0.1061060E+02[ 0.851E+01, 0.127E+02]  d Ewald  = 0.1060857E+02 0.203E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.415538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.016851 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5333: real time    0.5938
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4629.09       4584.38

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3213: real time   15.5404


--------------------------------------- Iteration   3884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0622
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6911: real time    3.6914
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8184: real time    3.8441

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2376237E+00  (-0.4440680E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.6744865 magnetization 

  free energy =  -0.143565313246E+04  energy without entropy=  -0.143559201993E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0632
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6398: real time    3.6402
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.7984

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6512783E-02  (-0.7162083E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.6685713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2919  1.9336  1.8079  1.8079  1.5532  1.5532  1.4601  1.3665  1.3665  1.0804
  0.8688  0.8688  0.6347  0.6347  0.7114  0.7114  0.7058  0.5298  0.5298  0.4030
  0.4030  0.2356  0.2874  0.2874  0.4341  0.4341  0.3723  0.3723  0.4600  0.4414
  0.4414  0.3086  0.3709  0.3709  0.3632  0.3982

  free energy =  -0.143565964524E+04  energy without entropy=  -0.143559884438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0665
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4098: real time    3.4101
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5486: real time    3.5719

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2738596E-03  (-0.4106146E-03)
 number of electron     895.9999793 magnetization 
 augmentation part      199.6696706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.2908  1.9460  1.8199  1.8199  1.5485  1.5485  1.4593  1.3682  1.3682  1.0803
  0.8693  0.8693  0.7756  0.7756  0.6112  0.6112  0.7100  0.4083  0.4083  0.5461
  0.5461  0.4924  0.4924  0.2199  0.2924  0.2924  0.3759  0.3759  0.4316  0.4316
  0.3636  0.3636  0.3191  0.3436  0.4378  0.4378  0.4130

  free energy =  -0.143565991910E+04  energy without entropy=  -0.143559895178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3884(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0643
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1142: real time    2.1144
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1777: real time    2.2069

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1721512E-04  (-0.4606467E-04)
 number of electron     895.9999793 magnetization 
 augmentation part      199.6696706 magnetization 

  free energy =  -0.143565993632E+04  energy without entropy=  -0.143559898528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.55352-17187.30179-16961.67029  -253.71807  -355.81717  -206.01473
  Hartree  2470.57482  2574.06487  2725.17659  -181.04676  -347.15460  -180.07019
  E(xc)   -3989.10679 -3991.92813 -3989.58420     0.68723    -0.75530     0.40493
  Local    2539.30038  2316.83590  1941.40058   424.89659   712.40713   381.44852
  n-local -2678.02996 -2678.02996 -2678.02996     0.00000     0.00000     0.00000
  augment  1409.26877  1409.26877  1409.26877     0.00000     0.00000     0.00000
  Kinetic 10500.70564 10502.60013 10499.60239     4.10762    -6.75997     1.44725
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.47213   -30.12169   -29.46760    -5.07338     1.92009    -2.78422
  in kB     -19.51505   -21.39719   -20.93255    -3.60392     1.36395    -1.97779
  external pressure =      -20.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -1.88 kB
  Total+kin.     0.326      -4.159      -1.816      -4.702       3.308      -3.759


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.65993632 eV

  energy  without entropy=    -1435.59898528  energy(sigma->0) =    -1435.63961930
 
 d Force = 0.2446801E+00[ 0.110E+00, 0.379E+00]  d Energy = 0.2443980E+00 0.282E-03
 d Force = 0.1090964E+02[ 0.880E+01, 0.130E+02]  d Ewald  = 0.1090758E+02 0.206E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.659936  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.261249 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5257: real time    0.6063
    FEWALD:  cpu time    0.0079: real time    0.0100

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4629.09       4587.33

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.2537: real time   15.5269


--------------------------------------- Iteration   3885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0621
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.7096: real time    3.7099
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0606
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8372: real time    3.8623

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2380182E+00  (-0.4613908E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6629651 magnetization 

  free energy =  -0.143589793726E+04  energy without entropy=  -0.143583107740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6230: real time    3.6234
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7553: real time    3.7854

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6795187E-02  (-0.7464863E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6560935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.2991  2.0492  1.8066  1.8066  1.5774  1.5774  1.4572  1.3824  1.3824  1.1473
  0.9048  0.9048  0.7085  0.7085  0.8210  0.8210  0.6726  0.6726  0.4823  0.4823
  0.4131  0.4131  0.5335  0.5335  0.2316  0.2925  0.2925  0.3650  0.3650  0.4280
  0.4280  0.4406  0.4406  0.3143  0.3485  0.3485  0.4231  0.3862  0.3862

  free energy =  -0.143590473245E+04  energy without entropy=  -0.143583802578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0617
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3234: real time    3.3239
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4551: real time    3.4818

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3083385E-03  (-0.4155595E-03)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6576180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.0416  1.8920  1.8920  1.5196  1.5196  1.4629  1.4629  1.1543  1.1543  0.7935
  0.7935  0.8707  0.8707  0.7870  0.7475  0.5297  0.5297  0.4137  0.4137  0.2366
  0.3956  0.3956  0.4986  0.4986  0.4633  0.4633  0.2846  0.2846  0.4700  0.3909
  0.3909  0.3645  0.3645  0.3792  0.3792

  free energy =  -0.143590504079E+04  energy without entropy=  -0.143583838496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3885(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0615
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.0998: real time    2.1001
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1695: real time    2.1885

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1807830E-04  (-0.4486103E-04)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6576180 magnetization 

  free energy =  -0.143590505886E+04  energy without entropy=  -0.143583835236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0645: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.38202-17190.31774-16953.86716  -249.63055  -346.84904  -199.00931
  Hartree  2459.71819  2568.14241  2731.06536  -176.78686  -339.21010  -174.93622
  E(xc)   -3988.85386 -3991.72722 -3989.37073     0.47759    -0.69415     0.28703
  Local    2564.61898  2325.08516  1927.16486   417.58641   694.92544   369.84014
  n-local -2677.33276 -2677.33276 -2677.33276     0.00000     0.00000     0.00000
  augment  1409.39051  1409.39051  1409.39051     0.00000     0.00000     0.00000
  Kinetic 10500.36304 10500.62634 10498.99657     3.33243    -6.63596     1.42929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.10939   -31.76477   -29.58483    -5.02097     1.53620    -2.38906
  in kB     -19.96774   -22.56437   -21.01583    -3.56669     1.09125    -1.69709
  external pressure =      -21.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.45 kB
  Total+kin.    -0.347      -5.241      -1.763      -4.773       3.380      -3.403


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.90505886 eV

  energy  without entropy=    -1435.83835236  energy(sigma->0) =    -1435.88282336
 
 d Force = 0.2455770E+00[ 0.111E+00, 0.380E+00]  d Energy = 0.2451225E+00 0.454E-03
 d Force = 0.1104325E+02[ 0.893E+01, 0.132E+02]  d Ewald  = 0.1104121E+02 0.204E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.905059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.506371 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5219: real time    0.7336
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4632.05       4587.05

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.1406: real time   15.5198


--------------------------------------- Iteration   3886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0611
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6860: real time    3.6864
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8140: real time    3.8389

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2359359E+00  (-0.5304093E-02)
 number of electron     895.9999464 magnetization 
 augmentation part      199.6516803 magnetization 

  free energy =  -0.143614097667E+04  energy without entropy=  -0.143606799578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0772
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6195: real time    3.6199
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7610: real time    3.7957

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7679974E-02  (-0.8367232E-02)
 number of electron     895.9999464 magnetization 
 augmentation part      199.6452360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.1350  1.8723  1.8723  1.5651  1.5651  1.4675  1.4675  1.0296  1.0296  1.1212
  1.1212  0.8263  0.8263  0.8265  0.8265  0.5112  0.5112  0.3990  0.3990  0.4954
  0.4954  0.5739  0.5739  0.2382  0.4608  0.4608  0.2912  0.2912  0.4119  0.4119
  0.4028  0.3645  0.3645  0.3793  0.3793  0.3749  0.3749

  free energy =  -0.143614865664E+04  energy without entropy=  -0.143607579974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0741
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3996: real time    3.3999
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5305: real time    3.5647

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3485989E-03  (-0.4596541E-03)
 number of electron     895.9999464 magnetization 
 augmentation part      199.6461743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1350  1.8877  1.8877  1.6175  1.6175  1.4496  1.4496  1.0482  1.0482  1.1049
  1.1049  0.7282  0.7282  0.7785  0.7785  0.7830  0.7830  0.5378  0.5378  0.3968
  0.3968  0.4083  0.4083  0.4834  0.4834  0.2458  0.2842  0.2842  0.4792  0.4292
  0.4292  0.4220  0.3959  0.3959  0.3670  0.3670  0.3656  0.3656

  free energy =  -0.143614900524E+04  energy without entropy=  -0.143607610606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3886(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0659
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1368: real time    2.1370
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2077: real time    2.2307

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3125951E-04  (-0.4610011E-04)
 number of electron     895.9999464 magnetization 
 augmentation part      199.6461743 magnetization 

  free energy =  -0.143614903650E+04  energy without entropy=  -0.143607620156E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5625: real time    0.5627
    STRESS:  cpu time    0.1947: real time    0.1947
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.48522-17192.60419-16946.48470  -245.39710  -337.49562  -192.27501
  Hartree  2448.82784  2562.94559  2736.54463  -172.40988  -330.93136  -169.99942
  E(xc)   -3988.60631 -3991.50216 -3989.15370     0.26693    -0.62500     0.16957
  Local    2590.31250  2331.90470  1913.78555   409.95849   676.73735   358.69897
  n-local -2676.67587 -2676.67587 -2676.67587     0.00000     0.00000     0.00000
  augment  1409.54763  1409.54763  1409.54763     0.00000     0.00000     0.00000
  Kinetic 10500.02952 10498.68951 10498.40719     2.58795    -6.50568     1.38659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.68139   -33.32628   -29.66074    -4.99360     1.17970    -2.01930
  in kB     -20.37406   -23.67360   -21.06975    -3.54725     0.83801    -1.43443
  external pressure =      -21.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -2.97 kB
  Total+kin.    -0.964      -6.264      -1.694      -4.869       3.449      -3.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.14903650 eV

  energy  without entropy=    -1436.07620156  energy(sigma->0) =    -1436.12475819
 
 d Force = 0.2445088E+00[ 0.111E+00, 0.378E+00]  d Energy = 0.2439776E+00 0.531E-03
 d Force = 0.1100919E+02[ 0.888E+01, 0.131E+02]  d Ewald  = 0.1100719E+02 0.201E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.149037  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.750349 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5271: real time    0.6512
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4630.78       4585.22

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2436: real time   15.5644


--------------------------------------- Iteration   3887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0604
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7343: real time    3.7347
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8620: real time    3.8856

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2335202E+00  (-0.4785684E-02)
 number of electron     895.9999477 magnetization 
 augmentation part      199.6417879 magnetization 

  free energy =  -0.143638252548E+04  energy without entropy=  -0.143630339994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0698
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6429: real time    3.6431
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.8067

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7286639E-02  (-0.7936777E-02)
 number of electron     895.9999477 magnetization 
 augmentation part      199.6352969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.0960  1.9339  1.7225  1.7225  1.4032  1.4032  1.3738  1.1560  1.1560  0.8168
  0.8168  0.8519  0.8519  0.7973  0.7973  0.5171  0.5171  0.4082  0.4082  0.2180
  0.5263  0.5263  0.2585  0.3649  0.3649  0.4445  0.4445  0.4763  0.4019  0.4019
  0.3391  0.3391  0.4373  0.3309  0.3817

  free energy =  -0.143638981212E+04  energy without entropy=  -0.143631068741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3564: real time    3.3568
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4953: real time    3.5175

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3122685E-03  (-0.4066899E-03)
 number of electron     895.9999477 magnetization 
 augmentation part      199.6355413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.0607  1.9764  1.7158  1.7158  1.5731  1.4002  1.4002  1.1380  1.1380  0.8026
  0.8026  0.9323  0.8325  0.8325  0.8016  0.5369  0.5369  0.5967  0.5967  0.4055
  0.4055  0.2316  0.4660  0.4660  0.3269  0.3269  0.4748  0.4013  0.4013  0.2815
  0.4177  0.4177  0.3777  0.3777  0.3697  0.3380

  free energy =  -0.143639012439E+04  energy without entropy=  -0.143631112284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3887(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0800
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1168: real time    2.1171
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1812: real time    2.2249

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2063367E-04  (-0.4213556E-04)
 number of electron     895.9999477 magnetization 
 augmentation part      199.6355413 magnetization 

  free energy =  -0.143639014503E+04  energy without entropy=  -0.143631105928E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5544: real time    0.5547
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.55237-17194.27451-16939.55525  -241.04162  -327.87536  -185.92304
  Hartree  2437.96294  2558.32761  2741.69827  -167.87584  -322.47578  -165.26667
  E(xc)   -3988.37650 -3991.26442 -3988.94656     0.05053    -0.55199     0.05627
  Local    2615.99377  2337.53783  1901.17474   401.93290   658.11200   348.13503
  n-local -2676.03886 -2676.03886 -2676.03886     0.00000     0.00000     0.00000
  augment  1409.70769  1409.70769  1409.70769     0.00000     0.00000     0.00000
  Kinetic 10499.66614 10496.79126 10497.82395     1.93908    -6.36441     1.29299
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.26865   -34.84487   -29.76750    -4.99495     0.84446    -1.70542
  in kB     -20.79122   -24.75234   -21.14559    -3.54820     0.59987    -1.21146
  external pressure =      -22.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.50 kB
  Total+kin.    -1.579      -7.256      -1.660      -4.990       3.503      -2.748


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.39014503 eV

  energy  without entropy=    -1436.31105928  energy(sigma->0) =    -1436.36378311
 
 d Force = 0.2416478E+00[ 0.108E+00, 0.375E+00]  d Energy = 0.2411085E+00 0.539E-03
 d Force = 0.1081039E+02[ 0.868E+01, 0.129E+02]  d Ewald  = 0.1080843E+02 0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.390145  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.991458 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5393: real time    0.5954
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4630.78       4583.53

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2701: real time   15.6277


--------------------------------------- Iteration   3888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.1576
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6772: real time    3.6776
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8086: real time    3.9254

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2280036E+00  (-0.5537927E-02)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6300684 magnetization 

  free energy =  -0.143661812797E+04  energy without entropy=  -0.143653348859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0735
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6323: real time    3.6326
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7621: real time    3.7996

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7994183E-02  (-0.8704155E-02)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6238450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.2616  1.8627  1.8302  1.8302  1.4965  1.3825  1.3825  1.1976  1.1976  1.0210
  1.0210  0.7898  0.7898  0.8947  0.8947  0.7191  0.7191  0.6064  0.4085  0.4085
  0.4686  0.4686  0.2440  0.2440  0.5146  0.5146  0.4641  0.4641  0.3785  0.3785
  0.3051  0.3924  0.3924  0.3383  0.4206  0.4206  0.3831  0.3831

  free energy =  -0.143662612215E+04  energy without entropy=  -0.143654141035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0684
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3169: real time    3.3171
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4475: real time    3.4816

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3145405E-03  (-0.4483994E-03)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6235917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2552  1.9422  1.8410  1.8410  1.4878  1.4878  1.4892  1.2774  1.2016  1.2016
  0.8058  0.8058  0.9289  0.9289  0.8582  0.7435  0.7435  0.5854  0.5854  0.4009
  0.4009  0.2442  0.2442  0.4967  0.4967  0.5449  0.4409  0.4409  0.3880  0.3880
  0.4079  0.4079  0.3258  0.3479  0.3479  0.4409  0.4140  0.4140  0.3824

  free energy =  -0.143662643669E+04  energy without entropy=  -0.143654208191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3888(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0711
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1832: real time    2.1835
       DOS:  cpu time    0.0021: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    2.2452: real time    2.3257

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2870223E-04  (-0.5384275E-04)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6235917 magnetization 

  free energy =  -0.143662646540E+04  energy without entropy=  -0.143654199858E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.27395-17195.44554-16933.11311  -236.58048  -318.11383  -180.05903
  Hartree  2427.19089  2553.98015  2746.31801  -163.44175  -313.60456  -160.66930
  E(xc)   -3988.18030 -3991.02138 -3988.75953    -0.16643    -0.48066    -0.05311
  Local    2641.19688  2342.31621  1889.48674   393.78087   638.92063   338.18821
  n-local -2675.41144 -2675.41144 -2675.41144     0.00000     0.00000     0.00000
  augment  1409.83411  1409.83411  1409.83411     0.00000     0.00000     0.00000
  Kinetic 10499.30851 10494.93075 10497.25635     1.40278    -6.18507     1.13796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.96677   -36.44860   -30.02034    -5.00501     0.53651    -1.45526
  in kB     -21.28714   -25.89156   -21.32519    -3.55535     0.38111    -1.03376
  external pressure =      -22.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.10 kB
  Total+kin.    -2.256      -8.310      -1.746      -5.120       3.539      -2.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.62646540 eV

  energy  without entropy=    -1436.54199858  energy(sigma->0) =    -1436.59830979
 
 d Force = 0.2366997E+00[ 0.103E+00, 0.370E+00]  d Energy = 0.2363204E+00 0.379E-03
 d Force = 0.1045245E+02[ 0.831E+01, 0.126E+02]  d Ewald  = 0.1045059E+02 0.186E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.626465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.227778 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5441: real time    0.6510
    FEWALD:  cpu time    0.0080: real time    1.0048

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4633.59       4584.38

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2357: real time   16.7488


--------------------------------------- Iteration   3889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0826
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7174: real time    3.7177
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8489: real time    3.8915

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2220822E+00  (-0.4711681E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6162366 magnetization 

  free energy =  -0.143684851894E+04  energy without entropy=  -0.143675945092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6684: real time    3.6687
       DOS:  cpu time    0.0020: real time    2.2928
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8070: real time    6.1242

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7025243E-02  (-0.7710854E-02)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6090588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.1127  1.8663  1.8663  1.5983  1.5983  1.4982  1.4982  1.2022  1.2022  0.9648
  0.8616  0.8616  0.7434  0.7434  0.8737  0.5758  0.5758  0.6745  0.2394  0.3703
  0.3703  0.4413  0.4413  0.5537  0.5537  0.2700  0.2953  0.4006  0.4006  0.3380
  0.3689  0.3689  0.4823  0.4823  0.4165  0.4165

  free energy =  -0.143685554418E+04  energy without entropy=  -0.143676686043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.2973: real time    3.2976
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4282: real time    3.4626

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2432328E-03  (-0.4234948E-03)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6108824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.1394  1.8467  1.8467  1.5989  1.5989  1.3725  1.3725  1.3713  1.0620  1.0620
  1.1536  1.0615  0.7044  0.7044  0.8129  0.7563  0.5554  0.5554  0.4275  0.4275
  0.2412  0.2412  0.3181  0.3181  0.4769  0.4769  0.5418  0.5418  0.2883  0.4799
  0.4799  0.3572  0.3572  0.3866  0.3866  0.4097  0.4097

  free energy =  -0.143685578741E+04  energy without entropy=  -0.143676702482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3889(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0688
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1302: real time    2.1305
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2028: real time    2.2275

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1759773E-04  (-0.4754256E-04)
 number of electron     895.9999620 magnetization 
 augmentation part      199.6108824 magnetization 

  free energy =  -0.143685580501E+04  energy without entropy=  -0.143676708766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.1996: real time    0.1997
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.34572-17196.23639-16927.19436  -232.02333  -308.33772  -174.78162
  Hartree  2416.92207  2550.33957  2750.39563  -158.67011  -304.50290  -156.30992
  E(xc)   -3988.01602 -3990.77990 -3988.58990    -0.38124    -0.41434    -0.15966
  Local    2665.30103  2345.97545  1878.82701   385.06025   619.48649   329.06937
  n-local -2674.81835 -2674.81835 -2674.81835     0.00000     0.00000     0.00000
  augment  1409.93017  1409.93017  1409.93017     0.00000     0.00000     0.00000
  Kinetic 10498.92707 10493.14120 10496.69682     0.98033    -5.96580     0.91747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.73122   -38.07973   -30.38445    -5.03410     0.26573    -1.26436
  in kB     -21.83018   -27.05025   -21.58384    -3.57601     0.18876    -0.89815
  external pressure =      -23.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.76 kB
  Total+kin.    -2.964      -9.387      -1.927      -5.262       3.560      -2.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.85580501 eV

  energy  without entropy=    -1436.76708766  energy(sigma->0) =    -1436.82623256
 
 d Force = 0.2295807E+00[ 0.965E-01, 0.363E+00]  d Energy = 0.2293396E+00 0.241E-03
 d Force = 0.9945778E+01[ 0.780E+01, 0.121E+02]  d Ewald  = 0.9944016E+01 0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.855805  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.457118 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5406: real time    0.6375
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4628.95       4582.41

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.2623: real time   18.7158


--------------------------------------- Iteration   3890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0665
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7351: real time    3.7354
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0677: real time    0.0679
    MIXING:  cpu time    0.0026: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8740: real time    3.8998

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2120586E+00  (-0.4299366E-02)
 number of electron     895.9999651 magnetization 
 augmentation part      199.6036134 magnetization 

  free energy =  -0.143706784604E+04  energy without entropy=  -0.143697677646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0699
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6544: real time    3.6547
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0086: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    3.7951: real time    3.8236

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7349974E-02  (-0.8065850E-02)
 number of electron     895.9999651 magnetization 
 augmentation part      199.5996078 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1181  1.9263  1.9263  1.6116  1.6116  1.5230  1.4678  1.3298  1.1357  1.1357
  1.0576  1.0557  0.8157  0.6797  0.6797  0.7410  0.6324  0.6324  0.5206  0.5206
  0.2141  0.2141  0.4144  0.4144  0.5786  0.5383  0.4452  0.4452  0.2825  0.4466
  0.4466  0.3448  0.3448  0.4256  0.4256  0.3811  0.3811  0.3878  0.4310

  free energy =  -0.143707519601E+04  energy without entropy=  -0.143698420883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0662
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3161: real time    3.3164
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4583: real time    3.4769

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3006408E-03  (-0.4541606E-03)
 number of electron     895.9999651 magnetization 
 augmentation part      199.5998950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0960  2.0960  1.8357  1.8357  1.2926  1.2926  1.1794  1.1794  1.0612  0.9025
  0.9025  0.7450  0.7450  0.7969  0.7969  0.6330  0.6330  0.1746  0.4842  0.4842
  0.5295  0.5295  0.2633  0.4036  0.4036  0.4654  0.4654  0.3783  0.3783  0.3521
  0.3521  0.3818  0.3818  0.4675  0.4261

  free energy =  -0.143707549665E+04  energy without entropy=  -0.143698422080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3890(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0735
    SETDIJ:  cpu time    0.0302: real time    0.0303
     EDDAV:  cpu time    2.1638: real time    2.1640
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2359: real time    2.2701

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1088620E-04  (-0.5049928E-04)
 number of electron     895.9999651 magnetization 
 augmentation part      199.5998950 magnetization 

  free energy =  -0.143707550754E+04  energy without entropy=  -0.143698431892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17397.47491-17196.76441-16921.83687  -227.36979  -298.67244  -170.17955
  Hartree  2407.22670  2546.94661  2754.20394  -153.92923  -295.40582  -152.40180
  E(xc)   -3987.87109 -3990.52960 -3988.43308    -0.59083    -0.35656    -0.25847
  Local    2688.03413  2349.15801  1868.97447   376.13874   600.16504   321.06594
  n-local -2674.30444 -2674.30444 -2674.30444     0.00000     0.00000     0.00000
  augment  1410.03041  1410.03041  1410.03041     0.00000     0.00000     0.00000
  Kinetic 10498.53618 10491.44868 10496.19247     0.67417    -5.68156     0.60098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.45450   -39.64621   -30.80457    -5.07694     0.04866    -1.17290
  in kB     -22.34396   -28.16301   -21.88228    -3.60645     0.03457    -0.83318
  external pressure =      -24.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.40 kB
  Total+kin.    -3.624     -10.421      -2.164      -5.412       3.576      -2.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.07550754 eV

  energy  without entropy=    -1436.98431892  energy(sigma->0) =    -1437.04511133
 
 d Force = 0.2201568E+00[ 0.872E-01, 0.353E+00]  d Energy = 0.2197025E+00 0.454E-03
 d Force = 0.9301296E+01[ 0.715E+01, 0.115E+02]  d Ewald  = 0.9299656E+01 0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1033


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.075508  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.676820 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5480: real time    0.6129
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4628.39       4577.77

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.3417: real time   15.5820


--------------------------------------- Iteration   3891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0758
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7245: real time    3.7248
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8552: real time    3.8926

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1999361E+00  (-0.3807184E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.5942175 magnetization 

  free energy =  -0.143727543279E+04  energy without entropy=  -0.143718326334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0724
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6737: real time    3.6741
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8370

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7192438E-02  (-0.7841687E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.5894746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1893  2.1893  1.7308  1.7308  1.5182  1.1934  1.1934  1.2139  0.9938  0.9938
  1.0776  1.0776  0.6662  0.6662  0.7326  0.7326  0.7545  0.4788  0.4788  0.1960
  0.5277  0.5277  0.2460  0.4096  0.4096  0.4865  0.4865  0.4445  0.4445  0.3361
  0.3361  0.3758  0.3758  0.4023  0.4023  0.4600  0.4237

  free energy =  -0.143728262523E+04  energy without entropy=  -0.143719069894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0694
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.3250: real time    3.3253
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4559: real time    3.4900

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2831779E-03  (-0.4202056E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.5898972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.1612  2.1612  1.7859  1.6506  1.6506  1.2073  1.2073  1.1840  1.0212  1.0212
  1.0790  1.0790  0.8800  0.8800  0.7662  0.6809  0.6809  0.6053  0.6053  0.1805
  0.4665  0.4665  0.2554  0.3879  0.3879  0.4614  0.4614  0.4116  0.4116  0.4469
  0.4469  0.3722  0.3722  0.3601  0.3601  0.3714  0.4220  0.4863

  free energy =  -0.143728290841E+04  energy without entropy=  -0.143719090579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3891(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0722
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1572: real time    2.1574
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2214: real time    2.2583

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.9223237E-05  (-0.4826782E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.5898972 magnetization 

  free energy =  -0.143728291763E+04  energy without entropy=  -0.143719093465E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0633: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0408
    MIXING:  cpu time    0.0085: real time    0.0085
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17410.38515-17197.14461-16917.07913  -222.61008  -289.23648  -166.33082
  Hartree  2398.15660  2544.30536  2757.77728  -149.10021  -286.55277  -148.94633
  E(xc)   -3987.74095 -3990.26586 -3988.28261    -0.79411    -0.30764    -0.35062
  Local    2709.13541  2351.51381  1860.05384   366.89647   581.31145   314.26968
  n-local -2673.87918 -2673.87918 -2673.87918     0.00000     0.00000     0.00000
  augment  1410.14657  1410.14657  1410.14657     0.00000     0.00000     0.00000
  Kinetic 10498.15405 10489.86288 10495.76971     0.46500    -5.31979     0.19724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.04413   -41.09251   -31.12499    -5.14294    -0.10524    -1.16084
  in kB     -22.76281   -29.19040   -22.10989    -3.65333    -0.07476    -0.82461
  external pressure =      -24.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -5.96 kB
  Total+kin.    -4.169     -11.375      -2.347      -5.573       3.590      -1.966


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.28291763 eV

  energy  without entropy=    -1437.19093465  energy(sigma->0) =    -1437.25225664
 
 d Force = 0.2079177E+00[ 0.748E-01, 0.341E+00]  d Energy = 0.2074101E+00 0.508E-03
 d Force = 0.8534084E+01[ 0.638E+01, 0.107E+02]  d Ewald  = 0.8532572E+01 0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.2122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.282918  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.884230 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5387: real time    0.7612
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4630.64       4576.92

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2933: real time   15.8461


--------------------------------------- Iteration   3892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0667
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.7051: real time    3.7055
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8368: real time    3.8640

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1831377E+00  (-0.4634516E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5883314 magnetization 

  free energy =  -0.143746604615E+04  energy without entropy=  -0.143737492965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0682
    SETDIJ:  cpu time    0.0245: real time    0.0255
     EDDAV:  cpu time    3.6438: real time    3.6448
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8098

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8292410E-02  (-0.8998450E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5832196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1435  2.1435  1.7875  1.7875  1.3819  1.3819  1.3637  1.1099  1.1099  1.0172
  1.0172  0.9396  0.6612  0.6612  0.6672  0.6672  0.4532  0.4532  0.2162  0.5795
  0.4380  0.4380  0.3208  0.3208  0.4675  0.4675  0.4166  0.4166  0.3674  0.3674
  0.4634  0.3536  0.3852  0.3852  0.4197

  free energy =  -0.143747433856E+04  energy without entropy=  -0.143738348891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3463: real time    3.3467
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0601
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.4778: real time    3.5074

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3633745E-03  (-0.4722785E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5836880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.1329  2.1329  1.7772  1.7772  1.4686  1.4686  1.3022  1.1980  1.1980  1.0833
  0.9680  0.9680  0.7381  0.7381  0.6691  0.6691  0.4727  0.4727  0.5558  0.5558
  0.2283  0.4341  0.4341  0.5150  0.3216  0.3216  0.4111  0.4111  0.4282  0.4282
  0.3626  0.3626  0.3590  0.4197  0.4035  0.4035

  free energy =  -0.143747470194E+04  energy without entropy=  -0.143738379524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3892(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.1417
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2539: real time    2.2555
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3266: real time    2.4251

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3160005E-04  (-0.6142802E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5836880 magnetization 

  free energy =  -0.143747473354E+04  energy without entropy=  -0.143738392176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17421.82319-17197.48495-16912.96249  -217.72474  -280.13930  -163.30412
  Hartree  2389.95220  2541.91840  2760.84630  -144.27656  -277.98872  -145.84422
  E(xc)   -3987.62229 -3989.99571 -3988.13958    -0.97860    -0.27137    -0.43487
  Local    2728.06408  2353.58263  1852.31377   357.47211   563.07821   308.65898
  n-local -2673.51618 -2673.51618 -2673.51618     0.00000     0.00000     0.00000
  augment  1410.26873  1410.26873  1410.26873     0.00000     0.00000     0.00000
  Kinetic 10497.79697 10488.46085 10495.48927     0.27617    -4.86221    -0.29654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.51116   -42.39770   -31.33165    -5.23162    -0.18338    -1.22077
  in kB     -23.09457   -30.11755   -22.25670    -3.71633    -0.13026    -0.86718
  external pressure =      -25.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.44 kB
  Total+kin.    -4.606     -12.236      -2.465      -5.743       3.613      -1.908


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.47473354 eV

  energy  without entropy=    -1437.38392176  energy(sigma->0) =    -1437.44446294
 
 d Force = 0.1924157E+00[ 0.589E-01, 0.326E+00]  d Energy = 0.1918159E+00 0.600E-03
 d Force = 0.7662683E+01[ 0.551E+01, 0.981E+01]  d Ewald  = 0.7661305E+01 0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1211


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.474734  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.076046 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5353: real time    0.6388
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4632.19       4576.08

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.3968: real time   15.7665


--------------------------------------- Iteration   3893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.6649: real time    3.6653
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7968: real time    3.8217

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1640622E+00  (-0.4429606E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.5815302 magnetization 

  free energy =  -0.143763876413E+04  energy without entropy=  -0.143755065294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6028: real time    3.6033
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7352: real time    3.7718

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8181379E-02  (-0.8868749E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.5765215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.1718  2.1718  1.8030  1.8030  1.5755  1.5755  1.2858  1.2858  1.2826  1.0348
  1.0348  1.0527  0.7019  0.7019  0.7056  0.7056  0.6815  0.6815  0.4917  0.4917
  0.4390  0.4390  0.2272  0.4362  0.4362  0.4876  0.4876  0.3378  0.3378  0.3266
  0.3266  0.3929  0.3929  0.4389  0.4389  0.3734  0.3734  0.4159

  free energy =  -0.143764694551E+04  energy without entropy=  -0.143755905256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0649
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3099: real time    3.3103
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4424: real time    3.4720

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3377808E-03  (-0.4707342E-03)
 number of electron     896.0000140 magnetization 
 augmentation part      199.5769079 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1736  2.1736  1.8107  1.7009  1.7009  1.6780  1.3315  1.3315  1.2867  1.0746
  1.0202  1.0202  0.7511  0.7511  0.7237  0.5264  0.5264  0.6419  0.6108  0.6108
  0.4040  0.4040  0.4671  0.4671  0.2274  0.3365  0.3365  0.5190  0.4629  0.4629
  0.3185  0.3185  0.3950  0.3950  0.4126  0.4126  0.3754  0.3754  0.4106

  free energy =  -0.143764728329E+04  energy without entropy=  -0.143755928984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3893(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0671
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2379: real time    2.2381
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3112: real time    2.3334

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2224269E-04  (-0.5691407E-04)
 number of electron     896.0000140 magnetization 
 augmentation part      199.5769079 magnetization 

  free energy =  -0.143764730553E+04  energy without entropy=  -0.143755931918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5635: real time    0.5636
    STRESS:  cpu time    0.1944: real time    0.1944
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17431.55719-17197.88437-16909.53390  -212.68953  -271.47587  -161.15522
  Hartree  2383.39029  2539.89845  2763.26010  -139.29933  -269.51569  -143.40618
  E(xc)   -3987.52406 -3989.73513 -3988.01495    -1.14107    -0.24722    -0.51149
  Local    2743.83365  2355.39444  1845.98048   347.70608   545.34515   304.60488
  n-local -2673.21930 -2673.21930 -2673.21930     0.00000     0.00000     0.00000
  augment  1410.38293  1410.38293  1410.38293     0.00000     0.00000     0.00000
  Kinetic 10497.39311 10487.19464 10495.23929     0.08430    -4.33059    -0.86988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.93206   -43.59983   -31.53684    -5.33954    -0.22421    -1.33789
  in kB     -23.39356   -30.97150   -22.40245    -3.79299    -0.15927    -0.95038
  external pressure =      -25.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.87 kB
  Total+kin.    -4.990     -13.032      -2.596      -5.919       3.619      -1.896


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.64730553 eV

  energy  without entropy=    -1437.55931918  energy(sigma->0) =    -1437.61797675
 
 d Force = 0.1731028E+00[ 0.389E-01, 0.307E+00]  d Energy = 0.1725720E+00 0.531E-03
 d Force = 0.6706057E+01[ 0.456E+01, 0.885E+01]  d Ewald  = 0.6704791E+01 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.647306  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.248618 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5359: real time    0.6183
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4630.22       4575.66

    ORTHCH:  cpu time    0.2520: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2532: real time   15.5298


--------------------------------------- Iteration   3894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0652
    SETDIJ:  cpu time    0.0239: real time    0.0244
     EDDAV:  cpu time    3.6907: real time    3.6911
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8249: real time    3.8476

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1398699E+00  (-0.4989550E-02)
 number of electron     896.0000175 magnetization 
 augmentation part      199.5748379 magnetization 

  free energy =  -0.143778715323E+04  energy without entropy=  -0.143770387962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0854
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6042: real time    3.6046
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0598
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7509: real time    3.7839

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9411852E-02  (-0.1011080E-01)
 number of electron     896.0000175 magnetization 
 augmentation part      199.5660388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.0299  2.0299  2.0142  1.6404  1.6404  1.4947  1.4947  1.2255  1.0198  1.0198
  1.0298  1.0298  0.6914  0.6914  0.4780  0.4780  0.6059  0.6059  0.5050  0.5050
  0.5733  0.5733  0.2531  0.3151  0.3151  0.4053  0.4053  0.2980  0.3919  0.3919
  0.4384  0.4384  0.3798  0.3798  0.3940  0.3509

  free energy =  -0.143779656508E+04  energy without entropy=  -0.143771335254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0664
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3913: real time    3.3917
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5234: real time    3.5533

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3705828E-03  (-0.5372971E-03)
 number of electron     896.0000175 magnetization 
 augmentation part      199.5679941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.0319  2.0319  2.0110  1.6279  1.6279  1.5387  1.5387  1.2717  1.0174  1.0174
  1.0277  1.0277  0.7376  0.7376  0.6593  0.6593  0.4801  0.4801  0.5785  0.5785
  0.5035  0.5035  0.2359  0.4658  0.4658  0.3219  0.3219  0.4030  0.4030  0.3045
  0.3045  0.3822  0.3822  0.3840  0.4199  0.4199  0.4268

  free energy =  -0.143779693566E+04  energy without entropy=  -0.143771377290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3894(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0657
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2661: real time    2.2663
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3307: real time    2.3599

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3489846E-04  (-0.5814353E-04)
 number of electron     896.0000175 magnetization 
 augmentation part      199.5679941 magnetization 

  free energy =  -0.143779697056E+04  energy without entropy=  -0.143771387429E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17439.38260-17198.43124-16906.84724  -207.47600  -263.32403  -159.92750
  Hartree  2377.61126  2537.91680  2765.12870  -134.11149  -261.25868  -141.25897
  E(xc)   -3987.47038 -3989.49844 -3987.93041    -1.28086    -0.23606    -0.58442
  Local    2756.91955  2357.24726  1840.82885   337.50320   528.33304   301.75102
  n-local -2673.00551 -2673.00551 -2673.00551     0.00000     0.00000     0.00000
  augment  1410.41277  1410.41277  1410.41277     0.00000     0.00000     0.00000
  Kinetic 10497.03695 10486.06329 10495.09412    -0.14669    -3.72126    -1.48346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.50944   -44.92655   -31.95019    -5.51184    -0.20699    -1.50332
  in kB     -23.80371   -31.91394   -22.69608    -3.91538    -0.14703    -1.06790
  external pressure =      -26.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.43 kB
  Total+kin.    -5.462     -13.928      -2.890      -6.130       3.625      -1.924


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.79697056 eV

  energy  without entropy=    -1437.71387429  energy(sigma->0) =    -1437.76927181
 
 d Force = 0.1499826E+00[ 0.151E-01, 0.285E+00]  d Energy = 0.1496650E+00 0.318E-03
 d Force = 0.5686730E+01[ 0.355E+01, 0.782E+01]  d Ewald  = 0.5685585E+01 0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.796971  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.398283 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5290: real time    0.5900
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4629.38       4573.97

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.3886: real time   15.6285


--------------------------------------- Iteration   3895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6691: real time    3.6695
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8289

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1132134E+00  (-0.5643539E-02)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5618186 magnetization 

  free energy =  -0.143791014905E+04  energy without entropy=  -0.143783305650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0783
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6083: real time    3.6087
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7427: real time    3.7834

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9551968E-02  (-0.1031785E-01)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5622996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.0445  2.0445  1.9882  1.7701  1.6752  1.6752  1.3930  1.3930  0.8940  0.8940
  0.9790  0.9790  1.0032  1.0032  0.6146  0.6146  0.4853  0.4853  0.6388  0.6388
  0.6498  0.4965  0.4965  0.2340  0.4789  0.4789  0.5036  0.3251  0.3251  0.4007
  0.4007  0.3714  0.3714  0.3075  0.3075  0.4624  0.3958  0.3815  0.3815

  free energy =  -0.143791970102E+04  energy without entropy=  -0.143784251271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0652
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.4417: real time    3.4421
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5747: real time    3.6038

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4179359E-03  (-0.5389973E-03)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5620387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.0320  2.0320  1.8479  1.7192  1.7192  1.4333  1.4333  1.1136  1.1136  1.0060
  1.0060  0.6285  0.6285  0.7030  0.7030  0.5846  0.5846  0.4694  0.4694  0.5162
  0.5162  0.2894  0.2894  0.2494  0.5052  0.5052  0.4100  0.4100  0.3220  0.3220
  0.3573  0.3573  0.3996  0.4225  0.4225

  free energy =  -0.143792011896E+04  energy without entropy=  -0.143784302415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3895(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0657
    SETDIJ:  cpu time    0.0241: real time    0.0241
     EDDAV:  cpu time    2.1724: real time    2.1726
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2354: real time    2.2648

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2554045E-04  (-0.5448248E-04)
 number of electron     896.0000147 magnetization 
 augmentation part      199.5620387 magnetization 

  free energy =  -0.143792014450E+04  energy without entropy=  -0.143784304832E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1991: real time    0.1992
    FORCOR:  cpu time    0.0638: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17445.12489-17199.20121-16904.96420  -202.05559  -255.74174  -159.64893
  Hartree  2373.33081  2536.21605  2766.61083  -128.93263  -253.51191  -139.83619
  E(xc)   -3987.42906 -3989.26642 -3987.85951    -1.39860    -0.23061    -0.65121
  Local    2766.66138  2359.14784  1836.99107   327.08844   512.41883   300.56940
  n-local -2672.89193 -2672.89193 -2672.89193     0.00000     0.00000     0.00000
  augment  1410.45800  1410.45800  1410.45800     0.00000     0.00000     0.00000
  Kinetic 10496.75704 10485.12261 10495.03962    -0.41833    -3.11036    -2.12933
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.87013   -46.04652   -32.24758    -5.71670    -0.17580    -1.69626
  in kB     -24.05992   -32.70953   -22.90733    -4.06091    -0.12488    -1.20495
  external pressure =      -26.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.85 kB
  Total+kin.    -5.757     -14.689      -3.115      -6.352       3.606      -1.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92014450 eV

  energy  without entropy=    -1437.84304832  energy(sigma->0) =    -1437.89444577
 
 d Force = 0.1234961E+00[-0.117E-01, 0.259E+00]  d Energy = 0.1231739E+00 0.322E-03
 d Force = 0.4629802E+01[ 0.250E+01, 0.676E+01]  d Ewald  = 0.4628779E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.920144  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.521457 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5339: real time    0.5905
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4629.38       4573.27

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3153: real time   15.5553


--------------------------------------- Iteration   3896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0640
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.7070: real time    3.7074
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8632

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8236063E-01  (-0.6436820E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5621529 magnetization 

  free energy =  -0.143800247958E+04  energy without entropy=  -0.143793147050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0692
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6034: real time    3.6037
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7372: real time    3.7692

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1049874E-01  (-0.1113043E-01)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5589559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0329  2.0329  1.7825  1.7825  1.8069  1.4720  1.4720  1.0206  1.0206  1.0776
  1.0776  0.8068  0.8068  0.7410  0.5485  0.5485  0.6554  0.6554  0.5843  0.5843
  0.4888  0.4888  0.2302  0.2820  0.2820  0.3872  0.3872  0.3636  0.3636  0.3421
  0.3421  0.3151  0.4692  0.4692  0.4066  0.4066  0.4026

  free energy =  -0.143801297832E+04  energy without entropy=  -0.143794198874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0648
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3666: real time    3.3669
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5008: real time    3.5304

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4715313E-03  (-0.5802552E-03)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5592214 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.0336  2.0336  1.8055  1.8055  1.7453  1.4471  1.4471  1.0877  1.0877  1.0373
  1.0373  0.8938  0.8938  0.7867  0.5781  0.5781  0.6651  0.6651  0.5670  0.5670
  0.4537  0.4537  0.4728  0.4728  0.2297  0.2840  0.2840  0.3036  0.3535  0.3535
  0.3499  0.3499  0.4494  0.4403  0.3818  0.3818  0.4070  0.4070

  free energy =  -0.143801344985E+04  energy without entropy=  -0.143794256658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3896(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0664
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2809: real time    2.2812
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3544: real time    2.3756

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4263482E-04  (-0.6137026E-04)
 number of electron     896.0000168 magnetization 
 augmentation part      199.5592214 magnetization 

  free energy =  -0.143801349249E+04  energy without entropy=  -0.143794255656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5606: real time    0.5607
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.64151-17200.25207-16903.95407  -196.40347  -248.76771  -160.33407
  Hartree  2370.46489  2535.02067  2767.67650  -123.52434  -246.15869  -139.05018
  E(xc)   -3987.40266 -3989.03821 -3987.80450    -1.48921    -0.23284    -0.71183
  Local    2773.00412  2361.00571  1834.59521   316.20464   497.50970   300.94522
  n-local -2672.88894 -2672.88894 -2672.88894     0.00000     0.00000     0.00000
  augment  1410.51070  1410.51070  1410.51070     0.00000     0.00000     0.00000
  Kinetic 10496.57847 10484.35300 10495.08363    -0.75270    -2.53315    -2.76142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.00641   -46.92062   -32.41295    -5.96508    -0.18270    -1.91228
  in kB     -24.15673   -33.33045   -23.02481    -4.23735    -0.12978    -1.35840
  external pressure =      -26.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -8.14 kB
  Total+kin.    -5.868     -15.290      -3.259      -6.593       3.528      -2.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.01349249 eV

  energy  without entropy=    -1437.94255656  energy(sigma->0) =    -1437.98984718
 
 d Force = 0.9362344E-01[-0.425E-01, 0.230E+00]  d Energy = 0.9334799E-01 0.275E-03
 d Force = 0.3558312E+01[ 0.145E+01, 0.567E+01]  d Ewald  = 0.3557375E+01 0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.013492  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.614805 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5331: real time    0.5937
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4627.55       4571.86

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4005: real time   15.6264


--------------------------------------- Iteration   3897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0669
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7158: real time    3.7162
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8504: real time    3.8744

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5085591E-01  (-0.5043260E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5611887 magnetization 

  free energy =  -0.143806430577E+04  energy without entropy=  -0.143799770331E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6143: real time    3.6147
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7479: real time    3.7847

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9272556E-02  (-0.9930220E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5560604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.0231  1.9542  1.9542  1.8722  1.8722  1.1398  1.1398  1.1826  1.1826  0.8598
  0.8598  0.6887  0.6887  0.7225  0.7225  0.7139  0.7139  0.4834  0.4834  0.2911
  0.2911  0.2325  0.3925  0.3925  0.4926  0.4926  0.5120  0.3323  0.3323  0.3194
  0.3841  0.3841  0.4812  0.4193  0.4193

  free energy =  -0.143807357832E+04  energy without entropy=  -0.143800711215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0688
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.3702: real time    3.3706
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5035: real time    3.5324

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3798276E-03  (-0.5155529E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5570031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0294  1.8802  1.8802  1.9189  1.9189  1.1668  1.1668  1.1921  1.1921  0.8082
  0.8082  0.8601  0.8601  0.7218  0.7218  0.6438  0.6438  0.5385  0.5385  0.4778
  0.4778  0.2882  0.2882  0.2366  0.5077  0.5077  0.3918  0.3918  0.3159  0.3159
  0.3181  0.4738  0.3967  0.3967  0.4198  0.4198

  free energy =  -0.143807395815E+04  energy without entropy=  -0.143800748679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3897(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1982: real time    2.1984
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2634: real time    2.2954

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3139436E-04  (-0.5919362E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.5570031 magnetization 

  free energy =  -0.143807398954E+04  energy without entropy=  -0.143800755721E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17449.82813-17201.62083-16903.89424  -190.50288  -242.42196  -161.98171
  Hartree  2369.02694  2533.73224  2767.98171  -118.14018  -239.45952  -138.64595
  E(xc)   -3987.40906 -3988.83081 -3987.78145    -1.55238    -0.23932    -0.76892
  Local    2775.67095  2363.34066  1833.94694   305.13547   483.92423   302.63650
  n-local -2672.97573 -2672.97573 -2672.97573     0.00000     0.00000     0.00000
  augment  1410.52803  1410.52803  1410.52803     0.00000     0.00000     0.00000
  Kinetic 10496.56167 10483.75762 10495.24060    -1.13454    -2.02945    -3.35879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.05679   -47.70030   -32.58562    -6.19452    -0.22602    -2.11887
  in kB     -24.19252   -33.88430   -23.14746    -4.40033    -0.16056    -1.50516
  external pressure =      -27.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.38 kB
  Total+kin.    -5.894     -15.841      -3.417      -6.806       3.398      -2.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07398954 eV

  energy  without entropy=    -1438.00755721  energy(sigma->0) =    -1438.05184543
 
 d Force = 0.6058865E-01[-0.760E-01, 0.197E+00]  d Energy = 0.6049706E-01 0.916E-04
 d Force = 0.2496492E+01[ 0.401E+00, 0.459E+01]  d Ewald  = 0.2495640E+01 0.852E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.073990  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.675302 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5352: real time    0.6289
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4627.55       4571.86

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3215: real time   15.6021


--------------------------------------- Iteration   3898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0708
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.6787: real time    3.6792
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8109: real time    3.8416

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1584573E-01  (-0.4912762E-02)
 number of electron     896.0000130 magnetization 
 augmentation part      199.5575498 magnetization 

  free energy =  -0.143808980388E+04  energy without entropy=  -0.143802462540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6272: real time    3.6276
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.7948

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9445106E-02  (-0.1016933E-01)
 number of electron     896.0000130 magnetization 
 augmentation part      199.5561073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.0478  1.9668  1.8666  1.8666  1.7793  1.4094  1.4094  1.0995  0.9847  0.9847
  0.9904  0.9904  0.7898  0.7898  0.7878  0.6025  0.6025  0.6680  0.6680  0.4615
  0.4615  0.6000  0.2916  0.2916  0.2572  0.4670  0.4670  0.3967  0.3967  0.4647
  0.4412  0.4412  0.3387  0.3387  0.3367  0.3367  0.3961  0.3961

  free energy =  -0.143809924898E+04  energy without entropy=  -0.143803407481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4365: real time    3.4372
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5687: real time    3.6038

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4187278E-03  (-0.5259239E-03)
 number of electron     896.0000130 magnetization 
 augmentation part      199.5555234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.0465  1.9687  1.8765  1.8765  1.7867  1.4376  1.4376  1.1063  1.1063  1.1285
  1.0060  1.0060  0.7784  0.7784  0.7854  0.6485  0.6485  0.6567  0.6567  0.4517
  0.4517  0.4879  0.4879  0.5975  0.2956  0.2956  0.2933  0.2933  0.3890  0.3890
  0.3568  0.3568  0.3414  0.4355  0.4355  0.4558  0.4428  0.4428  0.3870

  free energy =  -0.143809966771E+04  energy without entropy=  -0.143803453557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3898(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0653
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2243: real time    2.2247
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2894: real time    2.3184

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1779484E-04  (-0.5481337E-04)
 number of electron     896.0000130 magnetization 
 augmentation part      199.5555234 magnetization 

  free energy =  -0.143809968551E+04  energy without entropy=  -0.143803451362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5524: real time    0.5526
    STRESS:  cpu time    0.1960: real time    0.1961
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.61767-17203.32066-16904.87168  -184.34815  -236.70670  -164.57433
  Hartree  2369.14393  2532.66406  2767.98157  -112.66886  -233.17311  -138.99787
  E(xc)   -3987.44818 -3988.64598 -3987.79428    -1.59507    -0.24218    -0.82670
  Local    2774.49791  2365.90177  1834.73403   293.67773   471.48833   305.96211
  n-local -2673.16753 -2673.16753 -2673.16753     0.00000     0.00000     0.00000
  augment  1410.51080  1410.51080  1410.51080     0.00000     0.00000     0.00000
  Kinetic 10496.69471 10483.27978 10495.48287    -1.53243    -1.63820    -3.87259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.01750   -48.40925   -32.75570    -6.46678    -0.27186    -2.30938
  in kB     -24.16461   -34.38791   -23.26828    -4.59373    -0.19312    -1.64049
  external pressure =      -27.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.59 kB
  Total+kin.    -5.830     -16.360      -3.583      -7.036       3.245      -2.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.09968551 eV

  energy  without entropy=    -1438.03451362  energy(sigma->0) =    -1438.07796154
 
 d Force = 0.2605414E-01[-0.110E+00, 0.162E+00]  d Energy = 0.2569596E-01 0.358E-03
 d Force = 0.1467613E+01[-0.607E+00, 0.354E+01]  d Ewald  = 0.1466839E+01 0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.099686  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.700998 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5281: real time    0.5818
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36845.58 KBytes
  max/ min on nodes  :       4627.97       4569.89

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3766: real time   15.6161


--------------------------------------- Iteration   3899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0716
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7103: real time    3.7106
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8475: real time    3.8759

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1854858E-01  (-0.5064378E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.5554790 magnetization 

  free energy =  -0.143808111913E+04  energy without entropy=  -0.143801367036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6014: real time    3.6017
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7335: real time    3.7635

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9066629E-02  (-0.9724412E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.5523983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.0254  2.0254  1.9733  1.8025  1.8025  1.5121  1.5121  1.4607  0.9758  0.9758
  0.8613  0.8613  0.7539  0.7539  0.5528  0.5528  0.5759  0.5759  0.4583  0.4583
  0.4585  0.4585  0.3207  0.3207  0.5234  0.4951  0.4951  0.2773  0.4161  0.4161
  0.3112  0.3660  0.3660  0.3785  0.3944  0.4208

  free energy =  -0.143809018576E+04  energy without entropy=  -0.143802282890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4927: real time    3.4931
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6252: real time    3.6717

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2728459E-03  (-0.5524596E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.5536978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.0617  2.0617  1.9374  1.8061  1.8061  1.5377  1.5377  1.4723  1.0405  1.0405
  0.9193  0.9193  0.7724  0.7724  0.5936  0.5936  0.4293  0.4293  0.4765  0.4765
  0.5581  0.5581  0.5461  0.5461  0.3294  0.3294  0.4234  0.4234  0.2842  0.3573
  0.3573  0.3080  0.4759  0.4259  0.3811  0.3811  0.4053

  free energy =  -0.143809045861E+04  energy without entropy=  -0.143802316451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3899(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1559
    SETDIJ:  cpu time    0.0246: real time    0.0334
     EDDAV:  cpu time    2.1867: real time    2.2415
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2498: real time    2.4204

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1531913E-04  (-0.5592868E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.5536978 magnetization 

  free energy =  -0.143809047393E+04  energy without entropy=  -0.143802316363E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0377
    FORNL :  cpu time    0.5659: real time    0.5660
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0404: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17444.98538-17205.33877-16906.97765  -177.94620  -231.60628  -168.07982
  Hartree  2370.95469  2531.38409  2766.74123  -106.98581  -227.44596  -139.90586
  E(xc)   -3987.51761 -3988.48727 -3987.84708    -1.61448    -0.24790    -0.87976
  Local    2769.19437  2369.06228  1837.89498   281.72642   460.29184   310.70851
  n-local -2673.47838 -2673.47838 -2673.47838     0.00000     0.00000     0.00000
  augment  1410.43922  1410.43922  1410.43922     0.00000     0.00000     0.00000
  Kinetic 10496.97827 10482.95758 10495.88911    -1.92936    -1.34991    -4.30828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.04630   -49.09271   -32.97005    -6.74943    -0.35821    -2.46521
  in kB     -24.18507   -34.87341   -23.42055    -4.79451    -0.25446    -1.75118
  external pressure =      -27.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.82 kB
  Total+kin.    -5.790     -16.880      -3.786      -7.257       3.046      -2.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.09047393 eV

  energy  without entropy=    -1438.02316363  energy(sigma->0) =    -1438.06803716
 
 d Force =-0.8800766E-02[-0.145E+00, 0.127E+00]  d Energy =-0.9211581E-02 0.411E-03
 d Force = 0.4925723E+00[-0.156E+01, 0.254E+01]  d Ewald  = 0.4918642E+00 0.708E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.090474  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.691787 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5359: real time    0.7548
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4628.53       4570.73

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4191: real time   15.9811


--------------------------------------- Iteration   3900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0647
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    3.7121: real time    3.7125
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8492: real time    3.8704

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5267381E-01  (-0.5094909E-02)
 number of electron     895.9999889 magnetization 
 augmentation part      199.5549055 magnetization 

  free energy =  -0.143803778480E+04  energy without entropy=  -0.143796603202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0658
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6296: real time    3.6300
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7638: real time    3.7931

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8710734E-02  (-0.9377217E-02)
 number of electron     895.9999889 magnetization 
 augmentation part      199.5544203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.0619  2.0619  1.8850  1.8545  1.8545  1.5293  1.5293  1.4007  1.0824  1.0824
  0.9520  0.9520  0.7977  0.7977  0.5890  0.5890  0.5418  0.5418  0.5699  0.5699
  0.4510  0.4510  0.5214  0.5214  0.4532  0.4532  0.3179  0.3179  0.5082  0.5082
  0.2999  0.3117  0.4027  0.4027  0.3906  0.3906  0.3695  0.3695  0.4082

  free energy =  -0.143804649554E+04  energy without entropy=  -0.143797466727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4540: real time    3.4546
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5935: real time    3.6162

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3762132E-03  (-0.5443541E-03)
 number of electron     895.9999889 magnetization 
 augmentation part      199.5547010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.0975  2.0975  1.9424  1.9424  1.6008  1.6008  1.2445  1.2445  0.9849  0.9849
  0.8360  0.8360  0.6846  0.6846  0.6498  0.6498  0.4834  0.4834  0.5342  0.5342
  0.2993  0.2993  0.3838  0.3838  0.4387  0.4387  0.2955  0.2955  0.3374  0.4118
  0.4118  0.4749  0.4201  0.4201  0.3862

  free energy =  -0.143804687175E+04  energy without entropy=  -0.143797526797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3900(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0641
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1735: real time    2.1737
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2452: real time    2.2650

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1793994E-04  (-0.6049527E-04)
 number of electron     895.9999889 magnetization 
 augmentation part      199.5547010 magnetization 

  free energy =  -0.143804688969E+04  energy without entropy=  -0.143797523860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5637: real time    0.5638
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17438.94935-17207.63791-16910.30712  -171.31941  -227.09179  -172.45017
  Hartree  2374.32109  2530.16367  2765.15054  -101.27503  -222.22359  -141.24533
  E(xc)   -3987.61163 -3988.34783 -3987.92594    -1.61384    -0.25339    -0.93030
  Local    2760.07373  2372.65542  1842.75948   269.52159   450.27098   316.67396
  n-local -2673.85372 -2673.85372 -2673.85372     0.00000     0.00000     0.00000
  augment  1410.35752  1410.35752  1410.35752     0.00000     0.00000     0.00000
  Kinetic 10497.40350 10482.76513 10496.41705    -2.30584    -1.17929    -4.64057
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.89034   -49.52919   -33.03367    -6.99253    -0.47708    -2.59241
  in kB     -24.07428   -35.18347   -23.46574    -4.96720    -0.33890    -1.84154
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.91 kB
  Total+kin.    -5.594     -17.245      -3.887      -7.434       2.812      -2.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.04688969 eV

  energy  without entropy=    -1437.97523860  energy(sigma->0) =    -1438.02300599
 
 d Force =-0.4292455E-01[-0.178E+00, 0.921E-01]  d Energy =-0.4358424E-01 0.660E-03
 d Force =-0.4069548E+00[-0.243E+01, 0.162E+01]  d Ewald  =-0.4075945E+00 0.640E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.046890  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.648202 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5277: real time    0.5792
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4631.48       4572.00

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4038: real time   15.6156


--------------------------------------- Iteration   3901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0673
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6735: real time    3.6739
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8073: real time    3.8340

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8593679E-01  (-0.5644523E-02)
 number of electron     895.9999876 magnetization 
 augmentation part      199.5576681 magnetization 

  free energy =  -0.143796093496E+04  energy without entropy=  -0.143788499306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0699
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.6270: real time    3.6275
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7595: real time    3.7934

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9694791E-02  (-0.1039363E-01)
 number of electron     895.9999876 magnetization 
 augmentation part      199.5573023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.1249  2.1249  1.9315  1.9315  1.6851  1.6851  1.2564  1.2564  0.9698  0.9698
  0.8912  0.8912  0.8743  0.8743  0.6126  0.6126  0.4902  0.4902  0.5515  0.5515
  0.3843  0.3843  0.2990  0.2990  0.5096  0.5096  0.4255  0.4255  0.4123  0.4123
  0.3044  0.3044  0.3062  0.4303  0.4303  0.4246  0.3797

  free energy =  -0.143797062975E+04  energy without entropy=  -0.143789464075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0644
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5115: real time    3.5118
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6438: real time    3.6723

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4277823E-03  (-0.5606468E-03)
 number of electron     895.9999876 magnetization 
 augmentation part      199.5583927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1190  2.1190  1.9534  1.9534  1.6934  1.6934  1.2559  1.2559  0.9359  0.9359
  0.9841  0.9841  0.8891  0.8891  0.6169  0.6169  0.5636  0.5636  0.4618  0.4618
  0.5106  0.5106  0.3880  0.3880  0.2912  0.2912  0.4221  0.4221  0.3010  0.3010
  0.4978  0.4978  0.3348  0.3837  0.3837  0.4315  0.4315  0.4158

  free energy =  -0.143797105753E+04  energy without entropy=  -0.143789516832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3901(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0655
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2014: real time    2.2016
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2653: real time    2.2950

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2608099E-04  (-0.5687253E-04)
 number of electron     895.9999876 magnetization 
 augmentation part      199.5583927 magnetization 

  free energy =  -0.143797108361E+04  energy without entropy=  -0.143789516030E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5533: real time    0.5535
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17430.56964-17210.15428-16914.95438  -164.50444  -223.12505  -177.62210
  Hartree  2379.22499  2529.33850  2762.84118   -95.42633  -217.59644  -143.25281
  E(xc)   -3987.71800 -3988.22806 -3988.02755    -1.59907    -0.25769    -0.97471
  Local    2747.24329  2376.25576  1849.83035   256.92525   441.47758   324.04727
  n-local -2674.29967 -2674.29967 -2674.29967     0.00000     0.00000     0.00000
  augment  1410.28553  1410.28553  1410.28553     0.00000     0.00000     0.00000
  Kinetic 10497.89315 10482.70772 10497.08128    -2.61378    -1.09702    -4.86124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.57184   -49.72598   -32.87473    -7.21837    -0.59862    -2.66359
  in kB     -23.84803   -35.32326   -23.35283    -5.12763    -0.42524    -1.89211
  external pressure =      -27.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -8.85 kB
  Total+kin.    -5.259     -17.459      -3.832      -7.581       2.567      -2.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.97108361 eV

  energy  without entropy=    -1437.89516030  energy(sigma->0) =    -1437.94577584
 
 d Force =-0.7520206E-01[-0.209E+00, 0.590E-01]  d Energy =-0.7580607E-01 0.604E-03
 d Force =-0.1215887E+01[-0.321E+01, 0.782E+00]  d Ewald  =-0.1216460E+01 0.573E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.971084  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.572396 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.5725
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36878.20 KBytes
  max/ min on nodes  :       4632.19       4573.69

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4245: real time   15.6515


--------------------------------------- Iteration   3902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6920: real time    3.6924
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8265: real time    3.8484

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1155010E+00  (-0.5563225E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5638138 magnetization 

  free energy =  -0.143785555653E+04  energy without entropy=  -0.143777806099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0794
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.6217: real time    3.6221
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7743: real time    3.8001

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9500258E-02  (-0.1016648E-01)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5621883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.1092  2.1092  1.8429  1.7800  1.6770  1.3552  0.9939  0.9939  1.0999  1.0999
  0.9796  0.9796  0.8126  0.6728  0.5791  0.5791  0.5233  0.5233  0.5959  0.5959
  0.3745  0.3745  0.4679  0.4679  0.2644  0.3111  0.3111  0.4665  0.4665  0.4057
  0.4057  0.3485  0.3485  0.3826  0.3826

  free energy =  -0.143786505679E+04  energy without entropy=  -0.143778752424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0649
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.4195: real time    3.4199
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5595: real time    3.5804

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4416142E-03  (-0.5788588E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5624570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.0698  2.0698  2.0024  1.7092  1.5771  1.5771  0.9843  0.9843  1.1107  1.1107
  0.9807  0.9807  0.8582  0.6476  0.6476  0.5590  0.5590  0.3705  0.3705  0.5931
  0.5931  0.4932  0.4932  0.3012  0.3012  0.2531  0.5121  0.5121  0.5017  0.4071
  0.4071  0.4010  0.4010  0.3394  0.3682  0.3682

  free energy =  -0.143786549840E+04  energy without entropy=  -0.143778802466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3902(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.2850: real time    2.2852
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3496: real time    2.3800

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2218971E-04  (-0.6942096E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.5624570 magnetization 

  free energy =  -0.143786552059E+04  energy without entropy=  -0.143778806872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.94846-17212.79987-16921.00844  -157.55142  -219.66242  -183.51908
  Hartree  2385.48658  2528.47573  2759.57637   -89.83288  -213.69589  -145.58657
  E(xc)   -3987.83765 -3988.13160 -3988.15367    -1.56672    -0.26661    -1.01195
  Local    2730.87131  2380.12836  1859.32051   244.42753   433.97866   332.38687
  n-local -2674.79012 -2674.79012 -2674.79012     0.00000     0.00000     0.00000
  augment  1410.20556  1410.20556  1410.20556     0.00000     0.00000     0.00000
  Kinetic 10498.43016 10482.79255 10497.88983    -2.84991    -1.06751    -4.97427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.21410   -49.75087   -32.59143    -7.37340    -0.71377    -2.70499
  in kB     -23.59391   -35.34094   -23.15159    -5.23776    -0.50703    -1.92151
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -8.71 kB
  Total+kin.    -4.875     -17.571      -3.688      -7.659       2.321      -2.511


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.86552059 eV

  energy  without entropy=    -1437.78806872  energy(sigma->0) =    -1437.83970330
 
 d Force =-0.1050395E+00[-0.238E+00, 0.281E-01]  d Energy =-0.1055630E+00 0.523E-03
 d Force =-0.1920822E+01[-0.389E+01, 0.487E-01]  d Ewald  =-0.1921350E+01 0.528E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.865521  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.466833 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.5806
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4628.67       4572.70

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4715: real time   15.6907


--------------------------------------- Iteration   3903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0685
    SETDIJ:  cpu time    0.0264: real time    0.0266
     EDDAV:  cpu time    3.7782: real time    3.7786
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9094: real time    3.9382

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1427338E+00  (-0.6022540E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5678582 magnetization 

  free energy =  -0.143772276464E+04  energy without entropy=  -0.143764811535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6560: real time    3.6564
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7867: real time    3.8196

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9877641E-02  (-0.1052752E-01)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5703555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.1133  2.1133  2.0395  1.6185  1.6185  1.4374  1.4374  0.9527  0.9527  1.0608
  1.0608  0.9843  0.9442  0.9442  0.8184  0.6015  0.6015  0.3776  0.3776  0.5404
  0.5404  0.5263  0.5263  0.2654  0.3421  0.3421  0.4869  0.4869  0.3688  0.3688
  0.3956  0.3956  0.4511  0.4511  0.3503  0.3720  0.4429  0.4251

  free energy =  -0.143773264228E+04  energy without entropy=  -0.143765791049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4479: real time    3.4482
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5777: real time    3.6108

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4187628E-03  (-0.5808307E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5697039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.0847  2.1182  2.1182  1.7351  1.7351  1.4405  1.4405  0.9183  0.9183  1.0476
  1.0476  0.9314  0.9314  0.9672  0.9672  0.6383  0.6383  0.3700  0.3700  0.5259
  0.5259  0.5398  0.5398  0.4542  0.4542  0.3255  0.3255  0.2710  0.4068  0.4068
  0.5261  0.4642  0.4642  0.3742  0.3742  0.3452  0.3713  0.4309  0.4033

  free energy =  -0.143773306105E+04  energy without entropy=  -0.143765828508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3903(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0683
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.3321: real time    2.3323
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3976: real time    2.4292

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3032194E-04  (-0.6525418E-04)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5697039 magnetization 

  free energy =  -0.143773309137E+04  energy without entropy=  -0.143765841966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17407.23278-17215.46659-16928.54627  -150.52019  -216.65684  -190.05082
  Hartree  2393.45755  2527.87667  2755.43430   -84.05938  -210.44852  -148.40973
  E(xc)   -3987.96274 -3988.05354 -3988.29025    -1.52381    -0.27427    -1.04389
  Local    2710.86127  2383.99634  1871.35777   231.59054   427.69540   341.76942
  n-local -2675.32073 -2675.32073 -2675.32073     0.00000     0.00000     0.00000
  augment  1410.14963  1410.14963  1410.14963     0.00000     0.00000     0.00000
  Kinetic 10498.92795 10483.02245 10498.74687    -2.98695    -1.08178    -4.98305
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.75133   -49.42725   -32.10016    -7.49979    -0.76601    -2.71806
  in kB     -23.26517   -35.11105   -22.80261    -5.32753    -0.54414    -1.93079
  external pressure =      -27.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.42 kB
  Total+kin.    -4.398     -17.454      -3.395      -7.699       2.115      -2.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.73309137 eV

  energy  without entropy=    -1437.65841966  energy(sigma->0) =    -1437.70820080
 
 d Force =-0.1319109E+00[-0.264E+00, 0.407E-03]  d Energy =-0.1324292E+00 0.518E-03
 d Force =-0.2510578E+01[-0.445E+01,-0.570E+00]  d Ewald  =-0.2511031E+01 0.453E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.733091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.334404 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5436: real time    0.5975
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4635.00       4571.30

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6478: real time   15.9159


--------------------------------------- Iteration   3904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7906: real time    3.7910
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9203: real time    3.9504

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1664578E+00  (-0.7029618E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.5751112 magnetization 

  free energy =  -0.143756660320E+04  energy without entropy=  -0.143749947932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0814
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7913: real time    3.8280

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1050211E-01  (-0.1119865E-01)
 number of electron     895.9999896 magnetization 
 augmentation part      199.5765945 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1287  2.1287  1.9009  1.6469  1.6469  1.1616  1.1616  1.1394  1.1394  0.8880
  0.8880  0.9179  0.9179  0.8567  0.7250  0.5616  0.5616  0.5108  0.5108  0.3811
  0.3811  0.5845  0.5189  0.5189  0.4422  0.4422  0.3045  0.3045  0.4329  0.4329
  0.3167  0.3413  0.3413  0.3927  0.3927  0.4069

  free energy =  -0.143757710531E+04  energy without entropy=  -0.143750992254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0681
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3905: real time    3.3908
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5293: real time    3.5532

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4683428E-03  (-0.6169843E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.5754417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1144  2.1144  1.9227  1.6416  1.6416  1.3735  1.3735  0.8943  0.8943  1.0172
  1.0172  0.9602  0.9602  0.8807  0.7189  0.6202  0.6202  0.5244  0.5244  0.5279
  0.5279  0.5747  0.5747  0.3793  0.3793  0.3870  0.3870  0.4420  0.4420  0.3333
  0.3333  0.3228  0.3228  0.3149  0.4135  0.3756  0.3756

  free energy =  -0.143757757365E+04  energy without entropy=  -0.143751029096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3904(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0669
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4156: real time    2.4160
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4798: real time    2.5106

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2967366E-04  (-0.7813425E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.5754417 magnetization 

  free energy =  -0.143757760333E+04  energy without entropy=  -0.143751039773E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17392.60537-17218.02915-16937.63005  -143.47579  -214.06281  -197.11598
  Hartree  2402.20029  2527.33305  2750.31878   -78.59487  -207.63333  -151.54999
  E(xc)   -3988.10654 -3988.02013 -3988.45459    -1.46765    -0.28657    -1.06304
  Local    2688.13332  2387.67934  1885.86179   219.03768   422.33725   351.93647
  n-local -2675.82091 -2675.82091 -2675.82091     0.00000     0.00000     0.00000
  augment  1410.05340  1410.05340  1410.05340     0.00000     0.00000     0.00000
  Kinetic 10499.38283 10483.44268 10499.66276    -3.03838    -1.10891    -4.89157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.39446   -48.99320   -31.64029    -7.53902    -0.75437    -2.68411
  in kB     -23.01167   -34.80272   -22.47594    -5.35541    -0.53587    -1.90668
  external pressure =      -26.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.13 kB
  Total+kin.    -3.979     -17.276      -3.121      -7.657       1.953      -2.540


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.57760333 eV

  energy  without entropy=    -1437.51039773  energy(sigma->0) =    -1437.55520146
 
 d Force =-0.1552455E+00[-0.286E+00,-0.241E-01]  d Energy =-0.1554880E+00 0.243E-03
 d Force =-0.2980321E+01[-0.489E+01,-0.107E+01]  d Ewald  =-0.2980701E+01 0.380E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.577603  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.178916 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5512: real time    0.6125
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4631.62       4572.84

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.7022: real time   15.9635


--------------------------------------- Iteration   3905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0694
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7891: real time    3.7895
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9215: real time    3.9503

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1852345E+00  (-0.6498116E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5804167 magnetization 

  free energy =  -0.143739233917E+04  energy without entropy=  -0.143733575466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0740
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6580: real time    3.6583
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7900: real time    3.8278

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9976832E-02  (-0.1065863E-01)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5825834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1039  2.1039  1.9273  1.6397  1.6397  1.3830  1.3830  1.2435  1.2435  0.9938
  0.9938  0.8838  0.8838  0.7502  0.7502  0.8646  0.7576  0.5339  0.5339  0.6340
  0.5265  0.5265  0.3734  0.3734  0.4099  0.4099  0.3025  0.3159  0.3159  0.3457
  0.3457  0.4988  0.4988  0.4570  0.4570  0.4003  0.4003  0.3861  0.3861

  free energy =  -0.143740231600E+04  energy without entropy=  -0.143734602129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0749
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.4248: real time    3.4251
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5659: real time    3.5936

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4732272E-03  (-0.5831517E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5812703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.1090  1.9238  1.9238  1.7315  1.4982  1.4982  1.3733  1.3733  0.9516  0.9516
  0.7352  0.7352  0.7847  0.7847  0.6642  0.6642  0.4529  0.4529  0.3867  0.3867
  0.4833  0.4833  0.5339  0.5339  0.3722  0.3722  0.3220  0.3220  0.4985  0.4985
  0.3443  0.3752  0.4169  0.4169  0.4821

  free energy =  -0.143740278923E+04  energy without entropy=  -0.143734628627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3905(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0796
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2810: real time    2.2812
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3561: real time    2.3894

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3581884E-04  (-0.6751540E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5812703 magnetization 

  free energy =  -0.143740282504E+04  energy without entropy=  -0.143734631627E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5674: real time    0.5677
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17376.28581-17220.35254-16948.29999  -136.48555  -211.83469  -204.60449
  Hartree  2412.01834  2526.62276  2744.51942   -72.88081  -205.31071  -154.96944
  E(xc)   -3988.26992 -3988.02895 -3988.63866    -1.39686    -0.29857    -1.07023
  Local    2662.56138  2391.26324  1902.59800   206.25801   417.95192   362.73682
  n-local -2676.27268 -2676.27268 -2676.27268     0.00000     0.00000     0.00000
  augment  1409.90118  1409.90118  1409.90118     0.00000     0.00000     0.00000
  Kinetic 10499.79276 10484.04736 10500.53769    -3.00457    -1.14784    -4.71447
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.18624   -48.45110   -31.28652    -7.50977    -0.63991    -2.62181
  in kB     -22.86376   -34.41764   -22.22464    -5.33463    -0.45456    -1.86243
  external pressure =      -26.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.87 kB
  Total+kin.    -3.653     -17.037      -2.917      -7.547       1.863      -2.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.40282504 eV

  energy  without entropy=    -1437.34631627  energy(sigma->0) =    -1437.38398879
 
 d Force =-0.1743799E+00[-0.305E+00,-0.443E-01]  d Energy =-0.1747783E+00 0.398E-03
 d Force =-0.3326128E+01[-0.521E+01,-0.144E+01]  d Ewald  =-0.3326399E+01 0.271E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1191


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.402825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.004138 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5416: real time    0.7523
    FEWALD:  cpu time    0.0084: real time    0.0093

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4629.23       4578.05

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6141: real time   16.0373


--------------------------------------- Iteration   3906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0873
    SETDIJ:  cpu time    0.0254: real time    0.0277
     EDDAV:  cpu time    3.7734: real time    3.7741
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9029: real time    3.9534

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2014332E+00  (-0.7413538E-02)
 number of electron     896.0000042 magnetization 
 augmentation part      199.5852628 magnetization 

  free energy =  -0.143720135601E+04  energy without entropy=  -0.143715755314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0718
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6359: real time    3.6362
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7686: real time    3.8038

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1122940E-01  (-0.1196550E-01)
 number of electron     896.0000042 magnetization 
 augmentation part      199.5871139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.0986  1.9050  1.9050  1.6778  1.5923  1.5923  1.5000  1.5000  0.9784  0.9784
  0.8105  0.8105  0.7407  0.7407  0.7445  0.6954  0.6954  0.6833  0.4217  0.4217
  0.4993  0.4993  0.5418  0.5418  0.3963  0.3963  0.4831  0.4831  0.4648  0.3931
  0.3931  0.3273  0.3273  0.3969  0.3969  0.3564  0.3564

  free energy =  -0.143721258541E+04  energy without entropy=  -0.143716834119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0804
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5675: real time    3.5678
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7163: real time    3.7431

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4564967E-03  (-0.7249890E-03)
 number of electron     896.0000042 magnetization 
 augmentation part      199.5878778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.0436  1.9245  1.8768  1.8768  1.5803  1.5803  1.4921  1.4921  0.9774  0.9774
  0.7966  0.7966  0.7923  0.7923  0.7627  0.7627  0.6530  0.6530  0.5131  0.5131
  0.4587  0.4587  0.3902  0.3902  0.5268  0.5268  0.4838  0.4838  0.3043  0.3043
  0.4774  0.3838  0.3838  0.4093  0.4093  0.3500  0.3500  0.3567

  free energy =  -0.143721304191E+04  energy without entropy=  -0.143716903691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3906(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0747
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3003: real time    2.3113
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3756: real time    2.4141

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2928454E-04  (-0.7962619E-04)
 number of electron     896.0000042 magnetization 
 augmentation part      199.5878778 magnetization 

  free energy =  -0.143721307119E+04  energy without entropy=  -0.143716885991E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0589
    FORLOC:  cpu time    0.0391: real time    0.0391
    FORNL :  cpu time    0.5668: real time    0.5673
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.52403-17222.29436-16960.56884  -129.61316  -209.92788  -212.39879
  Hartree  2422.79186  2526.13625  2737.74862   -67.54633  -203.59110  -158.54633
  E(xc)   -3988.43522 -3988.06598 -3988.82950    -1.31060    -0.31371    -1.06356
  Local    2634.66172  2394.32460  1921.97265   193.96554   414.61889   373.90780
  n-local -2676.65966 -2676.65966 -2676.65966     0.00000     0.00000     0.00000
  augment  1409.76435  1409.76435  1409.76435     0.00000     0.00000     0.00000
  Kinetic 10500.12330 10484.82826 10501.37103    -2.89283    -1.20572    -4.46465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.90917   -47.59802   -30.83283    -7.39737    -0.41952    -2.56553
  in kB     -22.66694   -33.81164   -21.90235    -5.25479    -0.29801    -1.82245
  external pressure =      -26.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.50 kB
  Total+kin.    -3.267     -16.590      -2.635      -7.359       1.847      -2.503


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.21307119 eV

  energy  without entropy=    -1437.16885991  energy(sigma->0) =    -1437.19833410
 
 d Force =-0.1892335E+00[-0.318E+00,-0.600E-01]  d Energy =-0.1897539E+00 0.520E-03
 d Force =-0.3550754E+01[-0.541E+01,-0.169E+01]  d Ewald  =-0.3550931E+01 0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1221


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.213071  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.814384 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5459: real time    0.6521
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4623.89       4578.89

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.7574: real time   16.1235


--------------------------------------- Iteration   3907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8146: real time    3.8150
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9457: real time    3.9814

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2106931E+00  (-0.7199880E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5931104 magnetization 

  free energy =  -0.143700234876E+04  energy without entropy=  -0.143696927916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0708
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6484: real time    3.6487
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8146

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1040976E-01  (-0.1104045E-01)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5952754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  2.0498  1.9350  1.9350  1.4961  1.4961  1.3746  1.2105  1.2105  0.9162  0.9162
  0.9541  0.5865  0.5865  0.7075  0.7075  0.6050  0.6050  0.5791  0.5791  0.4824
  0.4824  0.5598  0.4356  0.4356  0.3741  0.3741  0.3143  0.3143  0.3239  0.3239
  0.3194  0.4485  0.4485  0.4055  0.4055

  free energy =  -0.143701275853E+04  energy without entropy=  -0.143698019440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0682
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5065: real time    3.5068
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6378: real time    3.6711

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4881832E-03  (-0.6217198E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5944152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1023  1.9673  1.9673  1.5560  1.5560  1.3756  1.1379  1.1379  1.0538  0.9841
  0.9841  0.7624  0.7624  0.5812  0.5812  0.5927  0.5927  0.5751  0.5751  0.4928
  0.4928  0.5556  0.4291  0.4291  0.4785  0.4785  0.3146  0.3146  0.3245  0.3245
  0.3900  0.3900  0.3153  0.3863  0.3863  0.4445

  free energy =  -0.143701324671E+04  energy without entropy=  -0.143698068223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3907(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0680
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2835: real time    2.2837
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3478: real time    2.3813

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5172398E-04  (-0.6754761E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5944152 magnetization 

  free energy =  -0.143701329843E+04  energy without entropy=  -0.143698064872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0652: real time    0.0661
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0022
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17339.59585-17223.71103-16974.42132  -122.91385  -208.30441  -220.37628
  Hartree  2434.26215  2526.31151  2729.92265   -62.32058  -202.66313  -162.27590
  E(xc)   -3988.59939 -3988.13556 -3989.01868    -1.21394    -0.33287    -1.03592
  Local    2605.00831  2396.21949  1944.06676   181.93271   412.46780   385.33695
  n-local -2676.95304 -2676.95304 -2676.95304     0.00000     0.00000     0.00000
  augment  1409.64237  1409.64237  1409.64237     0.00000     0.00000     0.00000
  Kinetic 10500.34103 10485.78090 10502.07431    -2.71378    -1.28863    -4.16575
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.52591   -46.47685   -30.31843    -7.22944    -0.12124    -2.51690
  in kB     -22.39469   -33.01521   -21.53694    -5.13549    -0.08612    -1.78790
  external pressure =      -25.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.02 kB
  Total+kin.    -2.800     -15.964      -2.303      -7.113       1.888      -2.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01329843 eV

  energy  without entropy=    -1436.98064872  energy(sigma->0) =    -1437.00241520
 
 d Force =-0.1994059E+00[-0.328E+00,-0.713E-01]  d Energy =-0.1997728E+00 0.367E-03
 d Force =-0.3658965E+01[-0.549E+01,-0.182E+01]  d Ewald  =-0.3659030E+01 0.652E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1378


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.013298  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.614611 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5484: real time    0.6393
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4623.33       4580.02

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7029: real time   16.0395


--------------------------------------- Iteration   3908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0735
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8307: real time    3.8310
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9620: real time    3.9952

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2141805E+00  (-0.6329968E-02)
 number of electron     895.9999938 magnetization 
 augmentation part      199.5992725 magnetization 

  free energy =  -0.143679906625E+04  energy without entropy=  -0.143677635988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0792
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.6952: real time    3.6955
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8407: real time    3.8706

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9423162E-02  (-0.9982627E-02)
 number of electron     895.9999938 magnetization 
 augmentation part      199.6024951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.0522  2.0522  1.7501  1.6170  1.6170  1.2961  1.1955  1.1955  1.2126  0.9994
  0.9994  0.8380  0.8380  0.5690  0.5690  0.5693  0.5693  0.6475  0.6475  0.5927
  0.5927  0.4731  0.4731  0.3132  0.3132  0.4297  0.4297  0.5185  0.5185  0.3080
  0.3080  0.3103  0.3980  0.3980  0.4132  0.4132  0.4438  0.4032

  free energy =  -0.143680848941E+04  energy without entropy=  -0.143678525864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1523: real time    0.1764
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3955: real time    3.3958
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6428: real time    3.6682

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3926942E-03  (-0.5459683E-03)
 number of electron     895.9999938 magnetization 
 augmentation part      199.6016678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.0805  2.0805  1.8074  1.5978  1.5978  1.3657  1.2028  1.2028  1.0358  1.0127
  1.0127  0.8390  0.8390  0.7280  0.7280  0.5641  0.5641  0.5767  0.5767  0.5795
  0.5795  0.4813  0.4813  0.4068  0.4068  0.2847  0.2847  0.3279  0.3279  0.5511
  0.3078  0.3582  0.3582  0.4389  0.4389  0.4650  0.4650  0.4304  0.4047

  free energy =  -0.143680888211E+04  energy without entropy=  -0.143678597322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3908(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0691
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2543: real time    2.2545
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3260: real time    2.3514

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2802336E-04  (-0.6189303E-04)
 number of electron     895.9999938 magnetization 
 augmentation part      199.6016678 magnetization 

  free energy =  -0.143680891013E+04  energy without entropy=  -0.143678586624E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.79350-17224.46217-16989.81279  -116.43108  -206.93324  -228.41169
  Hartree  2446.29071  2526.51036  2721.21184   -57.37006  -202.25915  -166.12314
  E(xc)   -3988.76981 -3988.23197 -3989.20884    -1.10027    -0.35544    -0.98956
  Local    2573.90665  2397.43027  1968.56824   170.42860   411.22306   396.86356
  n-local -2677.13309 -2677.13309 -2677.13309     0.00000     0.00000     0.00000
  augment  1409.51728  1409.51728  1409.51728     0.00000     0.00000     0.00000
  Kinetic 10500.49653 10486.85501 10502.63917    -2.49184    -1.39686    -3.81217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.11671   -45.14579   -29.84969    -6.96465     0.27836    -2.47300
  in kB     -22.10401   -32.06968   -21.20397    -4.94739     0.19774    -1.75671
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.50 kB
  Total+kin.    -2.312     -15.196      -1.994      -6.781       2.000      -2.458


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.80891013 eV

  energy  without entropy=    -1436.78586624  energy(sigma->0) =    -1436.80122883
 
 d Force =-0.2039003E+00[-0.330E+00,-0.774E-01]  d Energy =-0.2043883E+00 0.488E-03
 d Force =-0.3659661E+01[-0.548E+01,-0.184E+01]  d Ewald  =-0.3659621E+01-0.402E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.808910  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.410223 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5378: real time    0.6073
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4618.12       4579.88

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7328: real time   15.9921


--------------------------------------- Iteration   3909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0811
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7928: real time    3.7931
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9250: real time    3.9649

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2121809E+00  (-0.6470878E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6066580 magnetization 

  free energy =  -0.143659670125E+04  energy without entropy=  -0.143658039935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0737
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.6542: real time    3.6545
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8249

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9413233E-02  (-0.1002219E-01)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6084193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.1104  2.1104  1.8184  1.6366  1.6366  1.2762  1.2762  0.9717  0.9717  0.9201
  0.8599  0.8599  0.7531  0.7133  0.7133  0.5783  0.5783  0.5403  0.5403  0.5226
  0.5226  0.2146  0.4278  0.4278  0.2369  0.3277  0.3277  0.5282  0.4819  0.4819
  0.3092  0.3092  0.3701  0.3701  0.4142  0.3821

  free energy =  -0.143660611448E+04  energy without entropy=  -0.143658983645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0752
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3583: real time    3.3587
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4906: real time    3.5298

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4391946E-03  (-0.5246183E-03)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6084891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.1185  2.1185  1.9026  1.6019  1.6019  1.2798  1.2798  0.9808  0.9808  0.8683
  0.8683  0.8361  0.8361  0.7100  0.7100  0.6334  0.6334  0.5173  0.5173  0.2149
  0.2149  0.5274  0.5274  0.4458  0.4458  0.2671  0.3629  0.3629  0.3124  0.3124
  0.3635  0.4173  0.4173  0.4146  0.4849  0.4849  0.5259

  free energy =  -0.143660655367E+04  energy without entropy=  -0.143659053061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3909(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0716
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2507: real time    2.2509
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3149: real time    2.3508

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4015946E-04  (-0.5515772E-04)
 number of electron     895.9999810 magnetization 
 augmentation part      199.6084891 magnetization 

  free energy =  -0.143660659383E+04  energy without entropy=  -0.143659048480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17299.42021-17224.41759-17006.66779  -110.19225  -205.78868  -236.37965
  Hartree  2458.73361  2527.18776  2711.83272   -52.63550  -202.44671  -169.87028
  E(xc)   -3988.93909 -3988.35034 -3989.39132    -0.96907    -0.38270    -0.92438
  Local    2541.86296  2397.37798  1995.22343   159.42869   410.90809   408.11937
  n-local -2677.19495 -2677.19495 -2677.19495     0.00000     0.00000     0.00000
  augment  1409.39881  1409.39881  1409.39881     0.00000     0.00000     0.00000
  Kinetic 10500.61883 10488.04334 10503.01313    -2.24563    -1.52395    -3.39996
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.57152   -43.58646   -29.41745    -6.61376     0.76605    -2.45491
  in kB     -21.71673   -30.96200   -20.89693    -4.69814     0.54417    -1.74387
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -5.90 kB
  Total+kin.    -1.728     -14.270      -1.702      -6.373       2.175      -2.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.60659383 eV

  energy  without entropy=    -1436.59048480  energy(sigma->0) =    -1436.60122415
 
 d Force =-0.2019842E+00[-0.327E+00,-0.772E-01]  d Energy =-0.2023163E+00 0.332E-03
 d Force =-0.3563356E+01[-0.536E+01,-0.176E+01]  d Ewald  =-0.3563202E+01-0.154E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.606594  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.207906 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5388: real time    0.5910
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4620.38       4584.09

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4921: real time   15.7785


--------------------------------------- Iteration   3910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1108
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8310: real time    3.8314
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9582: real time    4.0321

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2044178E+00  (-0.6773702E-02)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6145575 magnetization 

  free energy =  -0.143640213592E+04  energy without entropy=  -0.143639095807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0882
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6063: real time    3.6066
       DOS:  cpu time    0.0020: real time    0.7779
    CHARGE:  cpu time    0.0585: real time    0.0653
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7477: real time    4.5714

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9652532E-02  (-0.1021176E-01)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6173257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.0707  2.0707  2.0737  1.5354  1.5354  1.3641  1.3641  1.0203  1.0203  0.8813
  0.8813  0.8759  0.8759  0.8374  0.8374  0.6821  0.6821  0.5366  0.5366  0.5403
  0.5403  0.2461  0.2461  0.4990  0.4990  0.2505  0.5514  0.4030  0.4030  0.4985
  0.4985  0.3656  0.3656  0.3185  0.3185  0.4113  0.4113  0.3881  0.3881

  free energy =  -0.143641178845E+04  energy without entropy=  -0.143640033940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.1073
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4533: real time    3.4536
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5992: real time    3.6565

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4439285E-03  (-0.5375234E-03)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6160990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.0043  2.0043  2.0018  1.4424  1.4424  1.3124  1.3124  0.9170  0.9170  0.9694
  0.8747  0.8747  0.8352  0.8352  0.5773  0.5773  0.1976  0.2861  0.2861  0.4858
  0.4858  0.4641  0.4641  0.4882  0.4882  0.4491  0.4491  0.4860  0.4860  0.3320
  0.3320  0.4060  0.4060  0.3450  0.3450

  free energy =  -0.143641223238E+04  energy without entropy=  -0.143640102766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3910(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.2846
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1856: real time    2.1858
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2478: real time    2.4984

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4037409E-04  (-0.5195535E-04)
 number of electron     895.9999722 magnetization 
 augmentation part      199.6160990 magnetization 

  free energy =  -0.143641227276E+04  energy without entropy=  -0.143640104153E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17278.78002-17223.46055-17024.87961  -104.20775  -204.85131  -244.15769
  Hartree  2471.10125  2528.30597  2701.45767   -48.28450  -203.09529  -173.40832
  E(xc)   -3989.10844 -3988.48573 -3989.56859    -0.82995    -0.41514    -0.83670
  Local    2509.58892  2395.91008  2024.16740   149.08099   411.34642   418.87545
  n-local -2677.13148 -2677.13148 -2677.13148     0.00000     0.00000     0.00000
  augment  1409.29209  1409.29209  1409.29209     0.00000     0.00000     0.00000
  Kinetic 10500.75101 10489.27313 10503.21322    -1.95417    -1.65329    -2.93480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.91815   -41.92797   -29.08077    -6.19537     1.33139    -2.46208
  in kB     -21.25260   -29.78388   -20.65777    -4.40093     0.94576    -1.74896
  external pressure =      -23.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -5.27 kB
  Total+kin.    -1.073     -13.274      -1.469      -5.904       2.405      -2.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.41227276 eV

  energy  without entropy=    -1436.40104153  energy(sigma->0) =    -1436.40852901
 
 d Force =-0.1938375E+00[-0.317E+00,-0.704E-01]  d Energy =-0.1943211E+00 0.484E-03
 d Force =-0.3385294E+01[-0.517E+01,-0.160E+01]  d Ewald  =-0.3385077E+01-0.217E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.412273  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.013585 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5382: real time    0.5970
    FEWALD:  cpu time    0.0094: real time    0.0094

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4620.09       4585.08

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5105: real time   16.8738


--------------------------------------- Iteration   3911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0621
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7318: real time    3.7322
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8597: real time    3.8844

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1892427E+00  (-0.6492270E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6217825 magnetization 

  free energy =  -0.143622298972E+04  energy without entropy=  -0.143621504977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0652
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6143: real time    3.6146
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7741

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8629274E-02  (-0.9229424E-02)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6213970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7632
  1.9876  1.9876  1.9823  1.5361  1.3753  1.3753  1.1741  1.1741  1.0627  1.0627
  0.9017  0.9017  0.7593  0.7593  0.6333  0.6333  0.6019  0.6019  0.5381  0.5381
  0.2069  0.5457  0.5056  0.5056  0.2923  0.2923  0.3966  0.3966  0.4310  0.4310
  0.4236  0.4236  0.3161  0.4161  0.3830  0.3435  0.3435

  free energy =  -0.143623161899E+04  energy without entropy=  -0.143622382776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0637
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4034: real time    3.4036
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5408: real time    3.5625

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3925158E-03  (-0.5158400E-03)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6229038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  2.0044  2.0044  1.9748  1.5345  1.3799  1.3799  1.2265  1.2265  1.0525  1.0525
  0.9266  0.9266  0.7844  0.7844  0.6438  0.6438  0.5324  0.5324  0.6068  0.6068
  0.5557  0.5557  0.2142  0.2672  0.2672  0.4203  0.4203  0.4489  0.4489  0.2734
  0.4689  0.4689  0.4089  0.4089  0.4087  0.3178  0.3388  0.3624

  free energy =  -0.143623201151E+04  energy without entropy=  -0.143622418256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3911(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0617
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2504: real time    2.2507
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3217: real time    2.3400

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3223887E-04  (-0.5566424E-04)
 number of electron     895.9999768 magnetization 
 augmentation part      199.6229038 magnetization 

  free energy =  -0.143623204375E+04  energy without entropy=  -0.143622425472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17258.17412-17221.49339-17044.31212   -98.46983  -204.10830  -251.62834
  Hartree  2483.52179  2529.83524  2690.50211   -44.23916  -204.27670  -176.68827
  E(xc)   -3989.27998 -3988.63750 -3989.73444    -0.67941    -0.45452    -0.73292
  Local    2477.25653  2393.00405  2054.88951   139.32814   412.58258   428.93593
  n-local -2676.94257 -2676.94257 -2676.94257     0.00000     0.00000     0.00000
  augment  1409.18720  1409.18720  1409.18720     0.00000     0.00000     0.00000
  Kinetic 10500.91489 10490.50328 10503.16924    -1.64571    -1.77797    -2.39640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.14773   -40.17518   -28.87255    -5.70597     1.96509    -2.51000
  in kB     -20.70533   -28.53877   -20.50985    -4.05328     1.39592    -1.78300
  external pressure =      -23.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.62 kB
  Total+kin.    -0.343     -12.205      -1.318      -5.373       2.683      -2.397


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.23204375 eV

  energy  without entropy=    -1436.22425472  energy(sigma->0) =    -1436.22944740
 
 d Force =-0.1799293E+00[-0.302E+00,-0.579E-01]  d Energy =-0.1802290E+00 0.300E-03
 d Force =-0.3141091E+01[-0.492E+01,-0.136E+01]  d Ewald  =-0.3140791E+01-0.300E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.232044  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.833356 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5236: real time    0.5790
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4621.08       4586.77

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4018: real time   15.6279


--------------------------------------- Iteration   3912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0999
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7673: real time    3.7706
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8949: real time    3.9605

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1696020E+00  (-0.6529827E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6262083 magnetization 

  free energy =  -0.143606240949E+04  energy without entropy=  -0.143605772337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0636
    SETDIJ:  cpu time    0.0257: real time    0.0263
     EDDAV:  cpu time    3.6290: real time    3.6388
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7670: real time    3.7974

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8471182E-02  (-0.9083493E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6265145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7695
  2.0181  2.0181  2.0171  1.3856  1.3595  1.3595  1.2564  1.2564  0.9685  0.9685
  0.8828  0.8828  0.6686  0.6686  0.7835  0.6216  0.6216  0.5300  0.5300  0.5575
  0.5575  0.2368  0.2368  0.5145  0.4370  0.4370  0.4803  0.3250  0.3250  0.2886
  0.3198  0.3360  0.3360  0.3745  0.3745

  free energy =  -0.143607088068E+04  energy without entropy=  -0.143606612016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0654
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5215: real time    3.5218
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6616: real time    3.6828

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4346938E-03  (-0.5368440E-03)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6268740 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.0323  1.9712  1.9712  1.5140  1.4511  1.4511  1.2568  1.2568  0.9832  0.9832
  0.8679  0.8679  0.7336  0.7336  0.6553  0.6553  0.7345  0.5305  0.5305  0.5869
  0.5869  0.2351  0.2351  0.3075  0.3075  0.3966  0.3966  0.4771  0.4771  0.2637
  0.4820  0.3228  0.3228  0.3776  0.4006  0.4006

  free energy =  -0.143607131537E+04  energy without entropy=  -0.143606652341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3912(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0650
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.3341: real time    2.3343
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4075: real time    2.4278

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6422721E-05  (-0.7296267E-04)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6268740 magnetization 

  free energy =  -0.143607132179E+04  energy without entropy=  -0.143606655665E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.89021-17218.44075-17064.80187   -92.95385  -203.55373  -258.68102
  Hartree  2495.87072  2531.78917  2678.79896   -40.56101  -206.02817  -179.73952
  E(xc)   -3989.45612 -3988.80644 -3989.89394    -0.52020    -0.50297    -0.61347
  Local    2445.24095  2388.55609  2087.37327   130.20674   414.61752   438.23185
  n-local -2676.68322 -2676.68322 -2676.68322     0.00000     0.00000     0.00000
  augment  1409.07729  1409.07729  1409.07729     0.00000     0.00000     0.00000
  Kinetic 10501.13443 10491.72095 10502.91062    -1.32189    -1.86969    -1.78148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.33763   -38.41839   -28.85037    -5.15020     2.66296    -2.58365
  in kB     -20.12987   -27.29082   -20.49410    -3.65849     1.89166    -1.83532
  external pressure =      -22.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -4.01 kB
  Total+kin.     0.401     -11.123      -1.293      -4.788       3.007      -2.376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07132179 eV

  energy  without entropy=    -1436.06655665  energy(sigma->0) =    -1436.06973341
 
 d Force =-0.1608154E+00[-0.282E+00,-0.398E-01]  d Energy =-0.1607220E+00-0.935E-04
 d Force =-0.2847396E+01[-0.463E+01,-0.107E+01]  d Ewald  =-0.2847051E+01-0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1344


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.071322  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.672634 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5322: real time    0.6345
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4621.22       4589.44

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6828: real time   16.0310


--------------------------------------- Iteration   3913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0616
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7077: real time    3.7080
       DOS:  cpu time    0.0022: real time    0.0082
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0024: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time    3.8358: real time    3.8762

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1449137E+00  (-0.5670644E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6303011 magnetization 

  free energy =  -0.143592640168E+04  energy without entropy=  -0.143592478376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0656
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6496: real time    3.6781
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8392

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6956112E-02  (-0.7631268E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6326499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1876  1.9338  1.9338  1.6224  1.5466  1.5466  1.2557  1.2557  0.9948  0.9948
  0.9157  0.9157  0.8832  0.8832  0.7017  0.7017  0.6597  0.6597  0.5564  0.5564
  0.5596  0.5116  0.5116  0.2373  0.2373  0.2992  0.2992  0.4121  0.4121  0.4653
  0.4653  0.2753  0.3806  0.3806  0.3258  0.3800  0.3533  0.3533

  free energy =  -0.143593335779E+04  energy without entropy=  -0.143593187732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0636
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3226: real time    3.3229
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.4619: real time    3.4815

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3235693E-03  (-0.4289616E-03)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6324172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2204  1.9585  1.9585  1.6194  1.6194  1.6223  1.3062  1.3062  1.0287  1.0287
  0.9851  0.9851  0.8456  0.8456  0.7480  0.7480  0.6324  0.6102  0.6102  0.5709
  0.5709  0.5122  0.5122  0.5046  0.5046  0.2380  0.2380  0.4032  0.4032  0.2941
  0.2941  0.4747  0.3413  0.3413  0.3161  0.3161  0.3719  0.3998  0.3998

  free energy =  -0.143593368136E+04  energy without entropy=  -0.143593210264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3913(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2398: real time    2.2400
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3030: real time    2.3314

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1171818E-04  (-0.5769478E-04)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6324172 magnetization 

  free energy =  -0.143593369308E+04  energy without entropy=  -0.143593218164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.19719-17214.25330-17086.16175   -87.61995  -203.18676  -265.21545
  Hartree  2507.55206  2534.53729  2666.40080   -36.84987  -208.13075  -182.47496
  E(xc)   -3989.63115 -3988.98780 -3990.04478    -0.36015    -0.56020    -0.47770
  Local    2414.49273  2382.17012  2121.45428   121.23817   417.19684   446.55707
  n-local -2676.41003 -2676.41003 -2676.41003     0.00000     0.00000     0.00000
  augment  1408.98513  1408.98513  1408.98513     0.00000     0.00000     0.00000
  Kinetic 10501.47983 10492.93800 10502.47220    -0.96593    -1.91673    -1.09903
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.36009   -36.65206   -28.93563    -4.55773     3.40239    -2.71005
  in kB     -19.43547   -26.03609   -20.55466    -3.23762     2.41692    -1.92511
  external pressure =      -22.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.37 kB
  Total+kin.     1.245     -10.018      -1.338      -4.171       3.361      -2.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93369308 eV

  energy  without entropy=    -1435.93218164  energy(sigma->0) =    -1435.93318927
 
 d Force =-0.1377367E+00[-0.258E+00,-0.171E-01]  d Energy =-0.1376287E+00-0.108E-03
 d Force =-0.2521208E+01[-0.430E+01,-0.740E+00]  d Ewald  =-0.2520842E+01-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.933693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.535006 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5252: real time    0.5912
    FEWALD:  cpu time    0.0095: real time    0.0096

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4621.22       4591.55

    ORTHCH:  cpu time    0.2633: real time    0.2633
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3369: real time   15.6199


--------------------------------------- Iteration   3914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0705
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7057: real time    3.7060
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8337: real time    3.8671

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1181711E+00  (-0.4941417E-02)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6397539 magnetization 

  free energy =  -0.143581551028E+04  energy without entropy=  -0.143581737497E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0762
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6195: real time    3.6198
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7577: real time    3.7900

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5970815E-02  (-0.6642858E-02)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6401389 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1212  2.1212  1.7889  1.7889  1.8102  1.1822  1.1822  1.0530  1.0530  1.0803
  0.8803  0.8803  0.7862  0.7862  0.7532  0.5935  0.5935  0.6057  0.5120  0.5120
  0.5080  0.5080  0.2359  0.2359  0.3902  0.3902  0.5122  0.4600  0.4600  0.2723
  0.3423  0.3423  0.3243  0.3243  0.3868  0.3868

  free energy =  -0.143582148110E+04  energy without entropy=  -0.143582356453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0746
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4713: real time    3.4717
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5996: real time    3.6410

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2582022E-03  (-0.4366374E-03)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6405102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.1548  2.1548  1.8167  1.8167  1.7450  1.2033  1.2033  1.1118  1.1118  1.0768
  0.8678  0.8678  0.7771  0.7771  0.7163  0.6500  0.6500  0.5327  0.5327  0.5598
  0.5598  0.2355  0.2355  0.4019  0.4019  0.5264  0.5264  0.2721  0.3339  0.3339
  0.4573  0.4573  0.4088  0.4088  0.3466  0.3466  0.3326

  free energy =  -0.143582173930E+04  energy without entropy=  -0.143582364748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3914(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0621
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1615: real time    2.1617
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2320: real time    2.2513

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1425918E-04  (-0.4819243E-04)
 number of electron     896.0000366 magnetization 
 augmentation part      199.6405102 magnetization 

  free energy =  -0.143582175356E+04  energy without entropy=  -0.143582376323E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5521: real time    0.5523
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.33800-17208.90964-17108.18529   -82.41608  -203.01158  -271.14358
  Hartree  2518.98329  2538.04125  2653.55089   -33.33792  -210.60813  -184.98319
  E(xc)   -3989.80354 -3989.17957 -3990.18020    -0.20365    -0.62158    -0.33095
  Local    2384.86738  2373.86224  2156.74118   112.63908   420.36070   453.92808
  n-local -2676.12953 -2676.12953 -2676.12953     0.00000     0.00000     0.00000
  augment  1408.91399  1408.91399  1408.91399     0.00000     0.00000     0.00000
  Kinetic 10501.95410 10494.16550 10501.84843    -0.59548    -1.93390    -0.33254
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.18380   -34.86724   -29.07200    -3.91403     4.18551    -2.86218
  in kB     -18.59988   -24.76823   -20.65153    -2.78037     2.97321    -2.03318
  external pressure =      -21.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.70 kB
  Total+kin.     2.208      -8.879      -1.416      -3.517       3.748      -2.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82175356 eV

  energy  without entropy=    -1435.82376323  energy(sigma->0) =    -1435.82242345
 
 d Force =-0.1117669E+00[-0.232E+00, 0.845E-02]  d Energy =-0.1119395E+00 0.173E-03
 d Force =-0.2179499E+01[-0.397E+01,-0.394E+00]  d Ewald  =-0.2179142E+01-0.357E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.821754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.423066 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5326: real time    0.5912
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4622.34       4591.97

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3987: real time   15.6714


--------------------------------------- Iteration   3915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0641
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7247: real time    3.7250
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8521: real time    3.8788

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9110475E-01  (-0.4635960E-02)
 number of electron     896.0000440 magnetization 
 augmentation part      199.6487591 magnetization 

  free energy =  -0.143573063455E+04  energy without entropy=  -0.143573569529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6652: real time    3.6656
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8045: real time    3.8281

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6058929E-02  (-0.6721448E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6444720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1901  2.0450  2.0450  1.7928  1.5382  1.5382  1.3126  1.1267  1.1267  1.0266
  0.8189  0.8189  0.8764  0.8764  0.8021  0.8021  0.7787  0.5499  0.5499  0.5240
  0.5240  0.2388  0.2388  0.5307  0.5307  0.4361  0.4361  0.2522  0.4800  0.4442
  0.4442  0.4122  0.4122  0.3205  0.3205  0.3482  0.3482  0.3620  0.3620

  free energy =  -0.143573669348E+04  energy without entropy=  -0.143574200654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0636
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4222: real time    3.4225
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5611: real time    3.5816

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2561559E-03  (-0.4290581E-03)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6458824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.0566  2.0566  2.0725  1.9057  1.5279  1.2001  1.2001  1.2371  1.2371  0.8235
  0.8235  0.8594  0.8594  0.6834  0.6834  0.6307  0.6307  0.5673  0.5673  0.4745
  0.4745  0.5215  0.2412  0.2412  0.2517  0.4017  0.4017  0.3964  0.3964  0.3245
  0.3245  0.4222  0.4222  0.3453  0.3798

  free energy =  -0.143573694964E+04  energy without entropy=  -0.143574195905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3915(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0614
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2986: real time    2.2989
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3618: real time    2.3883

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2720233E-05  (-0.6975346E-04)
 number of electron     896.0000441 magnetization 
 augmentation part      199.6458824 magnetization 

  free energy =  -0.143573695236E+04  energy without entropy=  -0.143574224004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1991: real time    0.1992
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17181.52512-17202.41744-17130.65074   -77.28173  -203.03659  -276.39308
  Hartree  2529.77528  2542.05585  2640.37194   -30.18701  -213.53587  -187.07306
  E(xc)   -3989.97774 -3989.38995 -3990.30925    -0.05260    -0.68941    -0.16707
  Local    2356.81557  2363.78042  2192.73162   104.46401   424.15847   460.10648
  n-local -2675.83612 -2675.83612 -2675.83612     0.00000     0.00000     0.00000
  augment  1408.82825  1408.82825  1408.82825     0.00000     0.00000     0.00000
  Kinetic 10502.53297 10495.37426 10501.09091    -0.20024    -1.91649     0.46169
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.01838   -33.23620   -29.40488    -3.25757     4.98011    -3.06504
  in kB     -17.77201   -23.60960   -20.88800    -2.31404     3.53766    -2.17728
  external pressure =      -20.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.11 kB
  Total+kin.     3.136      -7.821      -1.632      -2.853       4.146      -2.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73695236 eV

  energy  without entropy=    -1435.74224004  energy(sigma->0) =    -1435.73871492
 
 d Force =-0.8426544E-01[-0.205E+00, 0.364E-01]  d Energy =-0.8480120E-01 0.536E-03
 d Force =-0.1839800E+01[-0.363E+01,-0.452E-01]  d Ewald  =-0.1839457E+01-0.343E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.736952  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.338265 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5304: real time    0.5835
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4625.30       4592.53

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5157: real time   15.7433


--------------------------------------- Iteration   3916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0613
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7345: real time    3.7348
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8615: real time    3.8857

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6372202E-01  (-0.4513403E-02)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6496721 magnetization 

  free energy =  -0.143567322762E+04  energy without entropy=  -0.143568049016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0643
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7910: real time    3.8123

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6038162E-02  (-0.6690110E-02)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6506840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.1175  2.1001  2.1001  1.7582  1.6420  1.3423  1.3423  1.2366  1.2366  0.8912
  0.8912  0.8725  0.8725  0.6397  0.6397  0.7129  0.7129  0.5676  0.5676  0.5833
  0.4760  0.4760  0.4615  0.4615  0.5022  0.3940  0.3940  0.2333  0.2608  0.2608
  0.2869  0.3820  0.3820  0.3464  0.3464  0.4155  0.3810

  free energy =  -0.143567926578E+04  energy without entropy=  -0.143568650216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0633
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3931: real time    3.3935
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5324: real time    3.5521

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2453144E-03  (-0.4095507E-03)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6506509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1810  2.0662  2.0662  1.8168  1.6373  1.2675  1.2675  1.2932  1.2932  0.8911
  0.8911  0.9048  0.9048  0.6553  0.6553  0.7817  0.7817  0.5724  0.5724  0.5943
  0.4786  0.4786  0.2368  0.2368  0.2658  0.2658  0.5043  0.4666  0.4666  0.4030
  0.4030  0.3606  0.3606  0.4027  0.4027  0.4181  0.3935  0.3772

  free energy =  -0.143567951109E+04  energy without entropy=  -0.143568676679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3916(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1884: real time    2.1886
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2521: real time    2.2799

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2683941E-04  (-0.4868702E-04)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6506509 magnetization 

  free energy =  -0.143567953793E+04  energy without entropy=  -0.143568674493E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0374: real time    0.0375
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0643: real time    0.0967
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.93661-17194.81355-17153.32747   -72.15216  -203.27591  -280.90724
  Hartree  2539.98284  2546.36001  2627.27346   -27.28526  -216.89603  -188.53502
  E(xc)   -3990.14668 -3989.61194 -3990.42142     0.09591    -0.76301     0.00378
  Local    2330.54514  2352.30666  2228.93911    96.64778   428.61252   464.80103
  n-local -2675.61120 -2675.61120 -2675.61120     0.00000     0.00000     0.00000
  augment  1408.76326  1408.76326  1408.76326     0.00000     0.00000     0.00000
  Kinetic 10503.23704 10496.59073 10500.18974     0.15444    -1.87856     1.33286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.79770   -31.64751   -29.82600    -2.53928     5.79902    -3.30459
  in kB     -16.90489   -22.48107   -21.18714    -1.80380     4.11938    -2.34744
  external pressure =      -20.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.53 kB
  Total+kin.     4.073      -6.763      -1.911      -2.150       4.567      -2.330


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.67953793 eV

  energy  without entropy=    -1435.68674493  energy(sigma->0) =    -1435.68194027
 
 d Force =-0.5700144E-01[-0.179E+00, 0.646E-01]  d Energy =-0.5741443E-01 0.413E-03
 d Force =-0.1515745E+01[-0.332E+01, 0.291E+00]  d Ewald  =-0.1515422E+01-0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.679538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.280851 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5328: real time    0.5862
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36858.66 KBytes
  max/ min on nodes  :       4624.73       4593.09

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3934: real time   15.6621


--------------------------------------- Iteration   3917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0620
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7921: real time    3.7924
       DOS:  cpu time    0.0018: real time    0.0039
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9201: real time    3.9466

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3839192E-01  (-0.5201634E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6566237 magnetization 

  free energy =  -0.143564111918E+04  energy without entropy=  -0.143564812740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0907
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6690: real time    3.6693
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8543

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7599653E-02  (-0.8258524E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6551060 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.0786  2.0786  1.8427  1.8427  1.5241  1.2732  1.2732  1.1430  1.1430  1.0173
  1.0173  0.6934  0.6934  0.7341  0.7341  0.6668  0.6130  0.6130  0.5427  0.5427
  0.2247  0.2247  0.4229  0.4229  0.3518  0.3518  0.4852  0.4177  0.4177  0.3052
  0.3052  0.3105  0.4078  0.3527  0.3801

  free energy =  -0.143564871883E+04  energy without entropy=  -0.143565579045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0820
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4365: real time    3.4369
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5645: real time    3.6119

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3288543E-03  (-0.4712760E-03)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6557410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0537  2.0537  1.8570  1.8570  1.5539  1.2718  1.2718  1.1812  1.1812  0.9997
  0.9997  0.6851  0.6851  0.7384  0.7384  0.6735  0.6735  0.6686  0.5603  0.5603
  0.2262  0.2262  0.3837  0.3837  0.4205  0.4205  0.3020  0.3020  0.3082  0.4599
  0.4599  0.4229  0.4229  0.3506  0.3806  0.3806

  free energy =  -0.143564904769E+04  energy without entropy=  -0.143565621219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3917(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2440: real time    2.2442
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3076: real time    2.3338

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2609842E-04  (-0.5208503E-04)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6557410 magnetization 

  free energy =  -0.143564907378E+04  energy without entropy=  -0.143565623160E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.71331-17186.16591-17175.98134   -66.96103  -203.74995  -284.64597
  Hartree  2549.55681  2551.42077  2613.61238   -24.59211  -220.46801  -189.70654
  E(xc)   -3990.31031 -3989.84699 -3990.52240     0.23099    -0.84018     0.18726
  Local    2306.21293  2338.98728  2265.73030    88.96853   433.43304   468.37388
  n-local -2675.47151 -2675.47151 -2675.47151     0.00000     0.00000     0.00000
  augment  1408.71169  1408.71169  1408.71169     0.00000     0.00000     0.00000
  Kinetic 10504.06720 10497.83752 10499.22782     0.51582    -1.81212     2.21122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.57798   -30.15862   -30.32454    -1.83779     6.56278    -3.58015
  in kB     -16.03845   -21.42342   -21.54128    -1.30549     4.66193    -2.54319
  external pressure =      -19.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.00 kB
  Total+kin.     4.977      -5.740      -2.249      -1.463       4.957      -2.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64907378 eV

  energy  without entropy=    -1435.65623160  energy(sigma->0) =    -1435.65145972
 
 d Force =-0.3038143E-01[-0.153E+00, 0.918E-01]  d Energy =-0.3046415E-01 0.827E-04
 d Force =-0.1217759E+01[-0.304E+01, 0.603E+00]  d Ewald  =-0.1217436E+01-0.323E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.649074  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.250386 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5369: real time    0.5880
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4626.56       4596.89

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5560: real time   15.8184


--------------------------------------- Iteration   3918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0636
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7392: real time    3.7395
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8651: real time    3.8922

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1414169E-01  (-0.6654176E-02)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6628226 magnetization 

  free energy =  -0.143563490599E+04  energy without entropy=  -0.143563902589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6293: real time    3.6296
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    3.7915

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9372522E-02  (-0.9943362E-02)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6602638 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1000  2.1000  1.7935  1.7935  1.5435  1.3315  1.3315  1.1964  1.1964  1.0845
  1.0845  0.8469  0.8469  0.6760  0.6760  0.7132  0.7132  0.7022  0.6305  0.5700
  0.5700  0.2246  0.2246  0.4190  0.4190  0.3744  0.3744  0.4690  0.4690  0.3372
  0.3372  0.3048  0.3048  0.4269  0.4269  0.3807  0.3807  0.3543

  free energy =  -0.143564427852E+04  energy without entropy=  -0.143564872531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0614
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4730: real time    3.4734
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6026: real time    3.6295

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4318824E-03  (-0.5575224E-03)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6614626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.1136  2.1136  1.7810  1.7810  1.5941  1.3407  1.3407  1.2151  1.2151  1.1372
  1.1372  0.8578  0.8578  0.6463  0.6463  0.7122  0.7122  0.6829  0.6829  0.6785
  0.5267  0.5267  0.2019  0.4164  0.4164  0.3561  0.3561  0.2440  0.3346  0.3346
  0.2986  0.2986  0.4327  0.4327  0.4369  0.4369  0.3445  0.3818  0.3883

  free energy =  -0.143564471040E+04  energy without entropy=  -0.143564885359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3918(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0621
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2779: real time    2.2781
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3444: real time    2.3679

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3815468E-04  (-0.6084277E-04)
 number of electron     896.0000222 magnetization 
 augmentation part      199.6614626 magnetization 

  free energy =  -0.143564474855E+04  energy without entropy=  -0.143564899374E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.95613-17176.56728-17198.38121   -61.64658  -204.48268  -287.58649
  Hartree  2558.34403  2556.97440  2600.15164   -22.03757  -224.14468  -190.39340
  E(xc)   -3990.46730 -3990.09511 -3990.61401     0.35233    -0.91923     0.38202
  Local    2284.07310  2324.19644  2302.09966    81.35091   438.54450   470.63408
  n-local -2675.42922 -2675.42922 -2675.42922     0.00000     0.00000     0.00000
  augment  1408.66639  1408.66639  1408.66639     0.00000     0.00000     0.00000
  Kinetic 10504.99575 10499.10345 10498.21501     0.83579    -1.71066     3.07184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.40486   -28.78240   -30.92321    -1.14512     7.28726    -3.89195
  in kB     -15.20512   -20.44581   -21.96656    -0.81344     5.17656    -2.76468
  external pressure =      -19.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.54 kB
  Total+kin.     5.814      -4.758      -2.663      -0.791       5.329      -2.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64474855 eV

  energy  without entropy=    -1435.64899374  energy(sigma->0) =    -1435.64616361
 
 d Force =-0.4274750E-02[-0.127E+00, 0.118E+00]  d Energy =-0.4325232E-02 0.505E-04
 d Force =-0.9562875E+00[-0.279E+01, 0.880E+00]  d Ewald  =-0.9559870E+00-0.301E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.644749  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.246061 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5321: real time    0.5855
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4623.75       4596.33

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5346: real time   15.7704


--------------------------------------- Iteration   3919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0649
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7549: real time    3.7553
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9109

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1089855E-01  (-0.7040562E-02)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6694413 magnetization 

  free energy =  -0.143565560895E+04  energy without entropy=  -0.143565347318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0720
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6152: real time    3.6155
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7461: real time    3.7821

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9276325E-02  (-0.9842175E-02)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6655532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.2010  2.2010  1.9237  1.5955  1.3597  1.3597  1.3469  1.1316  0.9950  0.9950
  0.7495  0.7495  0.7351  0.7351  0.7629  0.7629  0.6132  0.6132  0.1945  0.4566
  0.4566  0.4989  0.4989  0.3607  0.3607  0.2574  0.4776  0.4776  0.4304  0.4304
  0.2937  0.3422  0.3526  0.3526  0.3677  0.3677

  free energy =  -0.143566488527E+04  energy without entropy=  -0.143566289665E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5224: real time    3.5227
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6591: real time    3.6821

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4447316E-03  (-0.5689170E-03)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6671812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.2029  2.2029  1.9232  1.6351  1.4410  1.4410  1.3408  1.0516  1.0023  1.0023
  0.7962  0.7962  0.8090  0.8090  0.7412  0.7412  0.5993  0.5993  0.1784  0.4755
  0.4755  0.5549  0.5549  0.2541  0.3555  0.3555  0.5092  0.2898  0.3996  0.3996
  0.3491  0.3491  0.3721  0.3721  0.3978  0.3978  0.3879

  free energy =  -0.143566533000E+04  energy without entropy=  -0.143566331499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3919(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2582: real time    2.2584
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3296: real time    2.3558

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3936475E-04  (-0.6304118E-04)
 number of electron     896.0000230 magnetization 
 augmentation part      199.6671812 magnetization 

  free energy =  -0.143566536937E+04  energy without entropy=  -0.143566329584E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.72696-17166.13222-17220.30696   -56.15250  -205.49974  -289.72358
  Hartree  2566.21378  2563.21865  2586.68955   -19.46139  -228.11169  -190.68745
  E(xc)   -3990.61537 -3990.35502 -3990.69332     0.46064    -0.99980     0.58350
  Local    2264.32058  2307.84053  2338.04133    73.59185   444.15139   471.69718
  n-local -2675.49343 -2675.49343 -2675.49343     0.00000     0.00000     0.00000
  augment  1408.62914  1408.62914  1408.62914     0.00000     0.00000     0.00000
  Kinetic 10506.00996 10500.37712 10497.18824     1.09404    -1.57297     3.89405
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.29378   -27.54670   -31.57693    -0.46737     7.96720    -4.23630
  in kB     -14.41585   -19.56803   -22.43093    -0.33200     5.65957    -3.00929
  external pressure =      -18.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.13 kB
  Total+kin.     6.572      -3.836      -3.122      -0.139       5.684      -2.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.66536937 eV

  energy  without entropy=    -1435.66329584  energy(sigma->0) =    -1435.66467819
 
 d Force = 0.2077909E-01[-0.103E+00, 0.144E+00]  d Energy = 0.2062082E-01 0.158E-03
 d Force =-0.7392104E+00[-0.259E+01, 0.112E+01]  d Ewald  =-0.7389012E+00-0.309E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.665369  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.266682 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5360: real time    0.5891
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4620.80       4596.61

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5758: real time   15.8191


--------------------------------------- Iteration   3920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7349: real time    3.7353
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    3.8893

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3609884E-01  (-0.5215117E-02)
 number of electron     896.0000238 magnetization 
 augmentation part      199.6744316 magnetization 

  free energy =  -0.143570142884E+04  energy without entropy=  -0.143568987047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0705
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6322: real time    3.6325
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7705: real time    3.7990

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7604206E-02  (-0.8157375E-02)
 number of electron     896.0000238 magnetization 
 augmentation part      199.6722595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1969  2.1969  1.9615  1.4757  1.4757  1.4125  1.4125  1.1295  1.1295  1.0131
  1.0131  0.7992  0.7992  0.6387  0.6387  0.7562  0.7562  0.7636  0.1928  0.5578
  0.5578  0.4567  0.4567  0.4500  0.4500  0.5107  0.3545  0.3545  0.2515  0.4376
  0.4376  0.2923  0.3118  0.3118  0.3925  0.3925  0.3613  0.3613  0.3599

  free energy =  -0.143570903305E+04  energy without entropy=  -0.143569763118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0830
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.4720: real time    3.4723
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6024: real time    3.6483

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3517701E-03  (-0.4548766E-03)
 number of electron     896.0000238 magnetization 
 augmentation part      199.6725339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7611
  2.1882  2.1882  1.9168  1.6908  1.4589  1.4589  1.0278  1.0278  0.9112  0.9112
  0.9766  0.7819  0.7819  0.6651  0.6651  0.4710  0.4710  0.5606  0.5606  0.3639
  0.3639  0.2694  0.2804  0.2804  0.3839  0.3839  0.4228  0.4228  0.4551  0.4199
  0.4199  0.3101  0.3775  0.3775  0.3930

  free energy =  -0.143570938482E+04  energy without entropy=  -0.143569796218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3920(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0919
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1762: real time    2.1765
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2639: real time    2.2957

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2694094E-04  (-0.4604015E-04)
 number of electron     896.0000238 magnetization 
 augmentation part      199.6725339 magnetization 

  free energy =  -0.143570941176E+04  energy without entropy=  -0.143569798344E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5637: real time    0.5639
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.04814-17154.99398-17241.55287   -50.43202  -206.83059  -291.06697
  Hartree  2573.40183  2569.71648  2573.36304   -17.07501  -232.26775  -190.52500
  E(xc)   -3990.74905 -3990.61892 -3990.76142     0.55496    -1.07979     0.79195
  Local    2246.72244  2290.51065  2373.15849    65.86289   450.14369   471.54816
  n-local -2675.66882 -2675.66882 -2675.66882     0.00000     0.00000     0.00000
  augment  1408.60382  1408.60382  1408.60382     0.00000     0.00000     0.00000
  Kinetic 10507.09248 10501.63056 10496.20611     1.28606    -1.40089     4.65530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.27691   -26.45168   -32.28313     0.19686     8.56467    -4.59656
  in kB     -13.69351   -18.79017   -22.93259     0.13984     6.08398    -3.26520
  external pressure =      -18.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.21 kB
  Total+kin.     7.230      -2.973      -3.627       0.491       5.997      -2.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.70941176 eV

  energy  without entropy=    -1435.69798344  energy(sigma->0) =    -1435.70560232
 
 d Force = 0.4441389E-01[-0.795E-01, 0.168E+00]  d Energy = 0.4404239E-01 0.371E-03
 d Force =-0.5714642E+00[-0.245E+01, 0.130E+01]  d Ewald  =-0.5711553E+00-0.309E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1754


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.709412  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.310724 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5426: real time    0.6421
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4621.50       4596.05

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4764: real time   15.8482


--------------------------------------- Iteration   3921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0680
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7464: real time    3.7467
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8755: real time    3.9039

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5798561E-01  (-0.5018255E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6801373 magnetization 

  free energy =  -0.143576737043E+04  energy without entropy=  -0.143574448793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0674
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6313: real time    3.6316
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7613: real time    3.7932

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7670807E-02  (-0.8191952E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6776449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7608
  2.1689  2.1689  1.9229  1.6467  1.5195  1.5195  1.1575  0.9916  0.9916  1.0051
  1.0051  0.5479  0.5479  0.7544  0.7544  0.7093  0.7093  0.5847  0.5847  0.4018
  0.4018  0.5265  0.2504  0.2504  0.3631  0.3631  0.3092  0.3419  0.3419  0.4263
  0.4263  0.4122  0.4122  0.4440  0.4440  0.3716  0.3716

  free energy =  -0.143577504124E+04  energy without entropy=  -0.143575217428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0650
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4475: real time    3.4478
       DOS:  cpu time    0.0020: real time    0.0238
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0104
    --------------------------------------------
      LOOP:  cpu time    3.5779: real time    3.6592

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3309112E-03  (-0.4635811E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6780959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.1659  2.1659  1.9425  1.6143  1.5350  1.5350  1.0847  1.0847  1.1700  1.0003
  1.0003  0.5640  0.5640  0.7604  0.7604  0.7145  0.7145  0.5920  0.5920  0.5089
  0.5089  0.3889  0.3889  0.2458  0.2458  0.3836  0.3836  0.4568  0.4568  0.4138
  0.4138  0.3901  0.3901  0.3499  0.3499  0.3066  0.3562  0.3686

  free energy =  -0.143577537215E+04  energy without entropy=  -0.143575248020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3921(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1107
    SETDIJ:  cpu time    0.0252: real time    0.0434
     EDDAV:  cpu time    2.2227: real time    2.2231
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2860: real time    2.3525

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2418643E-04  (-0.5085963E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6780959 magnetization 

  free energy =  -0.143577539634E+04  energy without entropy=  -0.143575245918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0637: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.90703-17143.29988-17261.92968   -44.45100  -208.50559  -291.64157
  Hartree  2579.71214  2576.71875  2560.55285   -14.85466  -236.43237  -190.09858
  E(xc)   -3990.86453 -3990.88312 -3990.81303     0.63499    -1.15979     1.00268
  Local    2231.47611  2272.12294  2406.89592    58.15363   456.34681   470.46175
  n-local -2675.90555 -2675.90555 -2675.90555     0.00000     0.00000     0.00000
  augment  1408.59998  1408.59998  1408.59998     0.00000     0.00000     0.00000
  Kinetic 10508.18747 10502.82905 10495.27627     1.37666    -1.17201     5.34480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.33289   -25.44931   -32.95472     0.85963     9.07705    -4.93092
  in kB     -13.02292   -18.07813   -23.40965     0.61064     6.44796    -3.50272
  external pressure =      -18.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.52 kB
  Total+kin.     7.805      -2.136      -4.118       1.105       6.271      -2.342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77539634 eV

  energy  without entropy=    -1435.75245918  energy(sigma->0) =    -1435.76775062
 
 d Force = 0.6648343E-01[-0.581E-01, 0.191E+00]  d Energy = 0.6598458E-01 0.499E-03
 d Force =-0.4581179E+00[-0.235E+01, 0.144E+01]  d Ewald  =-0.4578028E+00-0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.2016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.775396  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.376709 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5398: real time    0.6249
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4622.06       4596.47

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4731: real time   15.9654


--------------------------------------- Iteration   3922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0647
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7253: real time    3.7256
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8527: real time    3.8789

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7927068E-01  (-0.4796351E-02)
 number of electron     896.0000157 magnetization 
 augmentation part      199.6849574 magnetization 

  free energy =  -0.143585464283E+04  energy without entropy=  -0.143581900359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0669
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6154: real time    3.6157
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7514: real time    3.7760

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7044567E-02  (-0.7567380E-02)
 number of electron     896.0000157 magnetization 
 augmentation part      199.6816933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.1768  2.1768  1.8281  1.8281  1.5042  1.5042  1.1192  1.1192  0.6632  0.6632
  0.8332  0.8332  0.8394  0.8394  0.5175  0.5175  0.3749  0.3749  0.5520  0.5520
  0.4176  0.4176  0.5177  0.5177  0.2543  0.2543  0.4381  0.4381  0.3684  0.3684
  0.4339  0.3234  0.3359  0.3359  0.3649

  free energy =  -0.143586168739E+04  energy without entropy=  -0.143582620476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1100
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.4022: real time    3.4025
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5295: real time    3.6051

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3355303E-03  (-0.4203735E-03)
 number of electron     896.0000157 magnetization 
 augmentation part      199.6821689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7598
  2.1771  2.1771  1.8168  1.8168  1.5052  1.5052  1.1588  1.1588  0.6642  0.6642
  0.8271  0.8271  0.8243  0.8243  0.6477  0.6477  0.3927  0.3927  0.5597  0.5597
  0.5245  0.4169  0.4169  0.2518  0.2518  0.4855  0.4855  0.3557  0.3557  0.4299
  0.4299  0.4406  0.3100  0.3698  0.3409  0.3409

  free energy =  -0.143586202292E+04  energy without entropy=  -0.143582657441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3922(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1769: real time    2.1771
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2393: real time    2.2725

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3165332E-04  (-0.4860204E-04)
 number of electron     896.0000157 magnetization 
 augmentation part      199.6821689 magnetization 

  free energy =  -0.143586205458E+04  energy without entropy=  -0.143582664992E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0628: real time    0.0661
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0042
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.25878-17131.20768-17281.26776   -38.19128  -210.55467  -291.48698
  Hartree  2585.48039  2583.75828  2548.12376   -12.76256  -240.69227  -189.37163
  E(xc)   -3990.95914 -3991.14470 -3990.85506     0.69981    -1.23713     1.21040
  Local    2218.16718  2253.28203  2439.16374    50.39629   462.86503   468.46285
  n-local -2676.19181 -2676.19181 -2676.19181     0.00000     0.00000     0.00000
  augment  1408.60862  1408.60862  1408.60862     0.00000     0.00000     0.00000
  Kinetic 10509.24820 10503.90567 10494.43986     1.37972    -0.88541     5.97112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.53683   -24.62106   -33.61013     1.52198     9.49555    -5.21424
  in kB     -12.45743   -17.48978   -23.87523     1.08115     6.74524    -3.70398
  external pressure =      -17.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.75 kB
  Total+kin.     8.247      -1.385      -4.608       1.702       6.502      -2.303


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86205458 eV

  energy  without entropy=    -1435.82664992  energy(sigma->0) =    -1435.85025303
 
 d Force = 0.8690537E-01[-0.382E-01, 0.212E+00]  d Energy = 0.8665824E-01 0.247E-03
 d Force =-0.4025525E+00[-0.232E+01, 0.152E+01]  d Ewald  =-0.4021911E+00-0.361E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.862055  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.463367 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5263: real time    0.6944
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4618.41       4596.61

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3075: real time   15.7727


--------------------------------------- Iteration   3923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0642
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7588: real time    3.7591
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8870: real time    3.9140

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.9774216E-01  (-0.6144545E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6890261 magnetization 

  free energy =  -0.143595976508E+04  energy without entropy=  -0.143591218937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.1951
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6022: real time    3.6025
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7314: real time    3.8914

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8003532E-02  (-0.8650276E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6849460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.1924  2.0990  1.9212  1.9212  1.4651  1.4651  1.1649  1.1649  0.9985  0.9985
  0.7241  0.7241  0.8398  0.8398  0.7545  0.7545  0.5781  0.5781  0.3998  0.3998
  0.2369  0.2369  0.5511  0.4141  0.4141  0.3524  0.3524  0.4547  0.4547  0.4426
  0.4426  0.2956  0.3062  0.3368  0.4274  0.4274  0.4265  0.3752

  free energy =  -0.143596776861E+04  energy without entropy=  -0.143592016408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0759
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4741: real time    3.4745
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0086: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.6160: real time    3.6469

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3753382E-03  (-0.4829276E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6861140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1465  2.1465  1.8715  1.8715  1.5147  1.5147  1.1957  1.1957  1.0511  1.0511
  0.7694  0.7694  0.8943  0.8943  0.7618  0.7618  0.6100  0.6100  0.3609  0.3609
  0.5483  0.4823  0.4823  0.4158  0.4158  0.2439  0.2439  0.4644  0.4644  0.3448
  0.3448  0.4631  0.2941  0.4086  0.4086  0.3807  0.3807  0.3732  0.3133

  free energy =  -0.143596814395E+04  energy without entropy=  -0.143592058346E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3923(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0756
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    2.2287: real time    2.2289
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3020: real time    2.3322

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2249380E-04  (-0.5405617E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.6861140 magnetization 

  free energy =  -0.143596816645E+04  energy without entropy=  -0.143592064441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.2095: real time    0.2095
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.02853-17118.88173-17299.41834   -31.65369  -213.00558  -290.65636
  Hartree  2590.93369  2590.65377  2536.10705   -10.75600  -244.99485  -188.57050
  E(xc)   -3991.03130 -3991.40029 -3990.89090     0.74667    -1.31075     1.41318
  Local    2206.47920  2234.34862  2469.73152    42.55397   469.65135   465.91455
  n-local -2676.47868 -2676.47868 -2676.47868     0.00000     0.00000     0.00000
  augment  1408.62155  1408.62155  1408.62155     0.00000     0.00000     0.00000
  Kinetic 10510.19572 10504.83277 10493.70214     1.29214    -0.54398     6.51350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.93983   -23.93548   -34.25713     2.18309     9.79618    -5.38562
  in kB     -12.03335   -17.00276   -24.33484     1.55077     6.95880    -3.82572
  external pressure =      -17.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.91 kB
  Total+kin.     8.524      -0.699      -5.105       2.279       6.675      -2.197


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.96816645 eV

  energy  without entropy=    -1435.92064441  energy(sigma->0) =    -1435.95232577
 
 d Force = 0.1059999E+00[-0.193E-01, 0.231E+00]  d Energy = 0.1061119E+00-0.112E-03
 d Force =-0.4061744E+00[-0.235E+01, 0.153E+01]  d Ewald  =-0.4057602E+00-0.414E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.968166  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.569479 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5289: real time    0.5884
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4617.14       4595.77

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4890: real time   15.8695


--------------------------------------- Iteration   3924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0667
    SETDIJ:  cpu time    0.0249: real time    0.0256
     EDDAV:  cpu time    3.7792: real time    3.7796
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9066: real time    3.9350

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1149498E+00  (-0.6568681E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6924350 magnetization 

  free energy =  -0.143608309373E+04  energy without entropy=  -0.143602531808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0701
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5818: real time    3.5821
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7185: real time    3.7452

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8780191E-02  (-0.9400327E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6878682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1584  2.1584  1.9236  1.9236  1.5752  1.3475  1.3475  1.1476  1.1476  0.8943
  0.8943  0.8281  0.8281  0.7739  0.7739  0.5571  0.5571  0.3937  0.3937  0.5037
  0.5037  0.4116  0.4116  0.2881  0.2881  0.4390  0.4390  0.3844  0.3844  0.3371
  0.3371  0.3274  0.4217  0.4217  0.3809  0.3809

  free energy =  -0.143609187392E+04  energy without entropy=  -0.143603388908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0681
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5163: real time    3.5166
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6558: real time    3.6824

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3876352E-03  (-0.5572010E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6886446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2033  2.0126  2.0126  2.0129  1.4132  1.3803  1.3803  1.1503  1.1503  1.0667
  1.0667  0.8231  0.8231  0.7410  0.7410  0.4993  0.4993  0.4027  0.4027  0.5036
  0.5036  0.4476  0.4476  0.3842  0.3842  0.3014  0.3014  0.2875  0.2875  0.5018
  0.3164  0.3473  0.3886  0.3886  0.4197  0.4197  0.4074

  free energy =  -0.143609226155E+04  energy without entropy=  -0.143603445301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3924(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0657
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2001: real time    2.2003
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2692: real time    2.2924

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2273545E-04  (-0.5871112E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.6886446 magnetization 

  free energy =  -0.143609228429E+04  energy without entropy=  -0.143603436337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.11568-17106.48837-17316.25279   -24.85997  -215.88421  -289.21431
  Hartree  2595.44941  2598.22689  2524.90012    -8.78588  -249.39519  -187.54004
  E(xc)   -3991.07732 -3991.64655 -3990.91645     0.77105    -1.37685     1.59492
  Local    2196.98631  2214.70011  2498.12608    34.59954   476.82069   462.62300
  n-local -2676.74256 -2676.74256 -2676.74256     0.00000     0.00000     0.00000
  augment  1408.63325  1408.63325  1408.63325     0.00000     0.00000     0.00000
  Kinetic 10510.99560 10505.58523 10493.06776     1.12823    -0.14585     7.02828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.50247   -23.36348   -34.81607     2.85296    10.01859    -5.50815
  in kB     -11.72266   -16.59644   -24.73188     2.02663     7.11679    -3.91276
  external pressure =      -17.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.02 kB
  Total+kin.     8.668      -0.062      -5.553       2.841       6.821      -2.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09228429 eV

  energy  without entropy=    -1436.03436337  energy(sigma->0) =    -1436.07297732
 
 d Force = 0.1241359E+00[-0.117E-02, 0.249E+00]  d Energy = 0.1241178E+00 0.181E-04
 d Force =-0.4726114E+00[-0.244E+01, 0.149E+01]  d Ewald  =-0.4721456E+00-0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.092284  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.693597 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5214: real time    0.5833
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4617.42       4594.36

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4772: real time   15.7238


--------------------------------------- Iteration   3925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0612
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7218: real time    3.7221
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8494: real time    3.8742

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1322176E+00  (-0.5439556E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6940422 magnetization 

  free energy =  -0.143622447911E+04  energy without entropy=  -0.143615821751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6169: real time    3.6172
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7574: real time    3.7798

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8065172E-02  (-0.8726278E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6881898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2295  2.0388  2.0388  2.0543  1.4224  1.3769  1.3769  1.2483  1.2483  0.9837
  0.9837  0.8867  0.8867  0.7652  0.7652  0.7031  0.7031  0.6296  0.6296  0.3871
  0.3871  0.4329  0.4329  0.3823  0.3823  0.2597  0.3359  0.3359  0.4533  0.4533
  0.4226  0.4226  0.3229  0.3229  0.3514  0.4145  0.4145  0.3924  0.3924

  free energy =  -0.143623254428E+04  energy without entropy=  -0.143616670495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0717
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3723: real time    3.3726
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5111: real time    3.5384

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3462890E-03  (-0.4982918E-03)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6891265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.1700  1.9915  1.9915  1.8127  1.5891  1.5891  1.1625  1.1625  0.8773  0.8773
  1.0750  0.7156  0.7156  0.8157  0.8157  0.5893  0.3794  0.3794  0.4914  0.4914
  0.5420  0.4437  0.4437  0.2556  0.3700  0.3700  0.3095  0.3095  0.4161  0.4161
  0.3583  0.3583  0.4089  0.4008  0.4008

  free energy =  -0.143623289057E+04  energy without entropy=  -0.143616696841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3925(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0804
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    2.2172: real time    2.2175
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2808: real time    2.3262

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2686152E-04  (-0.5731841E-04)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6891265 magnetization 

  free energy =  -0.143623291743E+04  energy without entropy=  -0.143616702129E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5540: real time    0.5542
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.40025-17094.18911-17331.66138   -17.85443  -219.21103  -287.23681
  Hartree  2599.49279  2605.53777  2513.86136    -6.93520  -253.79283  -186.40535
  E(xc)   -3991.09699 -3991.87934 -3990.93938     0.77751    -1.43810     1.75965
  Local    2188.99451  2195.31914  2524.74091    26.64792   484.23377   458.89975
  n-local -2676.89707 -2676.89707 -2676.89707     0.00000     0.00000     0.00000
  augment  1408.64359  1408.64359  1408.64359     0.00000     0.00000     0.00000
  Kinetic 10511.62552 10506.10914 10492.59852     0.89145     0.31134     7.48708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.26938   -22.98736   -35.28493     3.52724    10.10315    -5.49567
  in kB     -11.55709   -16.32926   -25.06494     2.50561     7.17686    -3.90390
  external pressure =      -17.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.06 kB
  Total+kin.     8.654       0.462      -5.951       3.382       6.900      -1.881


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.23291743 eV

  energy  without entropy=    -1436.16702129  energy(sigma->0) =    -1436.21095205
 
 d Force = 0.1410649E+00[ 0.156E-01, 0.267E+00]  d Energy = 0.1406331E+00 0.432E-03
 d Force =-0.6064981E+00[-0.259E+01, 0.138E+01]  d Ewald  =-0.6060073E+00-0.491E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.232917  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.834230 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5253: real time    0.5916
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4614.89       4596.33

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3360: real time   15.6166


--------------------------------------- Iteration   3926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7462: real time    3.7465
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8743: real time    3.9060

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1470929E+00  (-0.5537873E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6914986 magnetization 

  free energy =  -0.143637998343E+04  energy without entropy=  -0.143630882089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0703
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6352: real time    3.6355
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7725: real time    3.7993

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8200513E-02  (-0.8867729E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6874868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.1910  1.9694  1.9694  1.7866  1.6559  1.6559  1.2041  1.2041  1.0658  1.0658
  0.9260  0.7847  0.7847  0.7911  0.7911  0.5759  0.5759  0.6752  0.3749  0.3749
  0.5347  0.5347  0.2985  0.2985  0.3824  0.3824  0.4305  0.4305  0.3218  0.3218
  0.4233  0.4233  0.4110  0.4101  0.4101  0.3514  0.3315

  free energy =  -0.143638818395E+04  energy without entropy=  -0.143631713327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0671
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    3.4572: real time    3.4575
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5960: real time    3.6192

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3523311E-03  (-0.5051913E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6890110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2099  1.9585  1.9585  1.7957  1.6686  1.6686  1.2202  1.2202  1.0596  1.0596
  0.9369  0.8586  0.8586  0.7474  0.7474  0.7599  0.6075  0.6075  0.3739  0.3739
  0.5295  0.4971  0.4971  0.3038  0.3038  0.4208  0.4208  0.3760  0.3760  0.4530
  0.4260  0.4260  0.3076  0.3076  0.4054  0.3504  0.3504  0.3525

  free energy =  -0.143638853628E+04  energy without entropy=  -0.143631724737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3926(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2302: real time    2.2305
       DOS:  cpu time    0.0020: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.2926: real time    2.3204

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2024992E-04  (-0.5425738E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6890110 magnetization 

  free energy =  -0.143638855653E+04  energy without entropy=  -0.143631725957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0369
    FORNL :  cpu time    0.5480: real time    0.5536
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.74603-17082.14263-17345.55411   -10.70418  -223.00167  -284.80730
  Hartree  2603.43472  2612.69689  2504.06117    -5.26759  -258.21484  -185.31993
  E(xc)   -3991.07606 -3992.08193 -3990.94666     0.76694    -1.48458     1.90194
  Local    2182.12013  2176.39249  2548.51034    18.89088   492.01695   454.99795
  n-local -2676.93253 -2676.93253 -2676.93253     0.00000     0.00000     0.00000
  augment  1408.68266  1408.68266  1408.68266     0.00000     0.00000     0.00000
  Kinetic 10512.01747 10506.34949 10492.22029     0.57182     0.77138     7.89950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.13111   -22.66705   -35.59031     4.25787    10.08724    -5.32784
  in kB     -11.45887   -16.10172   -25.28187     3.02461     7.16555    -3.78468
  external pressure =      -17.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.10 kB
  Total+kin.     8.564       0.969      -6.248       3.938       6.938      -1.609


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.38855653 eV

  energy  without entropy=    -1436.31725957  energy(sigma->0) =    -1436.36479088
 
 d Force = 0.1560418E+00[ 0.300E-01, 0.282E+00]  d Energy = 0.1556391E+00 0.403E-03
 d Force =-0.8086095E+00[-0.282E+01, 0.120E+01]  d Ewald  =-0.8080782E+00-0.531E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.388557  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.989869 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5303: real time    0.5928
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4616.16       4598.86

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4531: real time   15.7513


--------------------------------------- Iteration   3927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0632
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7211: real time    3.7214
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8486: real time    3.8745

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1593166E+00  (-0.6194351E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6922941 magnetization 

  free energy =  -0.143654785291E+04  energy without entropy=  -0.143647372514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0738
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6449: real time    3.6452
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7776: real time    3.8132

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8197277E-02  (-0.8781044E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6885943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.1640  1.9315  1.9315  1.7478  1.7478  1.1775  1.1775  1.1195  0.9734  0.9734
  0.9762  0.9762  0.7843  0.7843  0.6324  0.6324  0.7185  0.7185  0.3771  0.3771
  0.4974  0.4974  0.4285  0.4285  0.2784  0.4320  0.4320  0.3452  0.3452  0.3502
  0.3502  0.4088  0.3161  0.3426  0.3552

  free energy =  -0.143655605019E+04  energy without entropy=  -0.143648224299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0728
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4260: real time    3.4263
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5721: real time    3.5930

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3731236E-03  (-0.4965215E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6888696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1444  1.9116  1.9116  1.7773  1.7773  1.2498  1.2498  1.0909  1.0909  1.0306
  1.0306  0.7987  0.7987  0.8507  0.8507  0.6381  0.6381  0.6048  0.6048  0.5822
  0.3792  0.3792  0.4589  0.4589  0.3930  0.3930  0.2778  0.3247  0.3247  0.3602
  0.3602  0.3191  0.4088  0.3858  0.3858  0.3548

  free energy =  -0.143655642331E+04  energy without entropy=  -0.143648238882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3927(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2484: real time    2.2486
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3194: real time    2.3395

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2550159E-04  (-0.6038085E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6888696 magnetization 

  free energy =  -0.143655644881E+04  energy without entropy=  -0.143648255699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.00717-17070.49991-17357.85298    -3.50005  -227.26481  -282.01743
  Hartree  2606.83843  2619.81944  2494.79836    -3.75737  -262.45308  -184.35486
  E(xc)   -3991.01261 -3992.24884 -3990.93137     0.73982    -1.51957     2.01411
  Local    2176.61283  2157.91785  2570.02671    11.34458   499.91431   451.04636
  n-local -2676.81212 -2676.81212 -2676.81212     0.00000     0.00000     0.00000
  augment  1408.76038  1408.76038  1408.76038     0.00000     0.00000     0.00000
  Kinetic 10512.17278 10506.32340 10491.92049     0.19155     1.23992     8.25614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.07895   -22.37126   -35.72200     5.01854     9.91676    -5.05569
  in kB     -11.42182   -15.89161   -25.37542     3.56496     7.04445    -3.59135
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.15 kB
  Total+kin.     8.410       1.475      -6.437       4.490       6.897      -1.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.55644881 eV

  energy  without entropy=    -1436.48255699  energy(sigma->0) =    -1436.53181821
 
 d Force = 0.1679631E+00[ 0.409E-01, 0.295E+00]  d Energy = 0.1678923E+00 0.708E-04
 d Force =-0.1083028E+01[-0.312E+01, 0.954E+00]  d Ewald  =-0.1082484E+01-0.543E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.556449  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.157761 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5317: real time    0.5830
    FEWALD:  cpu time    0.0079: real time    0.0105

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4616.58       4602.09

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4806: real time   15.7230


--------------------------------------- Iteration   3928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0742
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7634: real time    3.7638
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8924: real time    3.9273

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1697212E+00  (-0.4833118E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6921434 magnetization 

  free energy =  -0.143672614453E+04  energy without entropy=  -0.143665265569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.6294: real time    3.6298
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7688: real time    3.7932

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6535697E-02  (-0.7214926E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6842374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.1331  1.8982  1.8982  1.7787  1.7787  1.3713  1.3713  1.1287  1.1287  1.0392
  1.0392  0.8562  0.8562  0.8472  0.8472  0.6807  0.6807  0.5980  0.5980  0.3876
  0.3876  0.5584  0.4276  0.4276  0.4680  0.4680  0.3401  0.3401  0.2634  0.2854
  0.3868  0.3868  0.4338  0.3962  0.3962  0.3443  0.3722  0.3793

  free energy =  -0.143673268023E+04  energy without entropy=  -0.143665924086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0662
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3385: real time    3.3388
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4685: real time    3.4995

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2630528E-03  (-0.3991687E-03)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6855715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7920
  2.1096  1.9020  1.9020  1.8160  1.8160  1.3792  1.3792  1.2237  1.2237  1.0096
  1.0096  0.8338  0.8338  0.9115  0.9115  0.7607  0.7607  0.5145  0.5145  0.5644
  0.5644  0.5581  0.3772  0.3772  0.2488  0.4209  0.4209  0.3511  0.3511  0.4563
  0.4563  0.3011  0.3977  0.3977  0.3589  0.3589  0.3461  0.3634  0.4046

  free energy =  -0.143673294328E+04  energy without entropy=  -0.143665949777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3928(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0991
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1554: real time    2.1557
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2276: real time    2.2820

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1621996E-04  (-0.4726800E-04)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6855715 magnetization 

  free energy =  -0.143673295950E+04  energy without entropy=  -0.143665944891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0581
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.03557-17059.40546-17368.49159     3.64552  -232.00065  -278.96491
  Hartree  2610.03618  2626.57244  2486.44203    -2.78032  -266.84801  -183.41217
  E(xc)   -3990.92492 -3992.39376 -3990.91543     0.69005    -1.53563     2.09203
  Local    2171.93196  2140.29659  2588.78441     4.49911   508.37706   447.04697
  n-local -2676.45366 -2676.45366 -2676.45366     0.00000     0.00000     0.00000
  augment  1408.82008  1408.82008  1408.82008     0.00000     0.00000     0.00000
  Kinetic 10512.06396 10505.98374 10491.66980    -0.22644     1.67093     8.54917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.19345   -22.21152   -35.77584     5.82793     9.66371    -4.68891
  in kB     -11.50315   -15.77814   -25.41366     4.13992     6.86470    -3.33081
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.15 kB
  Total+kin.     8.140       1.893      -6.584       5.050       6.827      -0.963


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.73295950 eV

  energy  without entropy=    -1436.65944891  energy(sigma->0) =    -1436.70845597
 
 d Force = 0.1763446E+00[ 0.484E-01, 0.304E+00]  d Energy = 0.1765107E+00-0.166E-03
 d Force =-0.1427803E+01[-0.349E+01, 0.632E+00]  d Ewald  =-0.1427250E+01-0.554E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.732960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.334272 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5276: real time    0.5942
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4615.03       4599.42

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.2980: real time   15.5962


--------------------------------------- Iteration   3929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0669
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7429: real time    3.7433
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0054
    --------------------------------------------
      LOOP:  cpu time    3.8715: real time    3.9026

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1738031E+00  (-0.4808355E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6844509 magnetization 

  free energy =  -0.143690674638E+04  energy without entropy=  -0.143683654144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0913
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7011: real time    3.7014
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0636: real time    0.0638
    MIXING:  cpu time    0.0074: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8353: real time    3.8938

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6925089E-02  (-0.7561298E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6773921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.1473  1.8238  1.8238  1.7580  1.7580  1.4152  1.4152  1.0662  0.9750  0.9750
  0.8242  0.8242  0.8028  0.8028  0.6953  0.6953  0.5873  0.5873  0.6293  0.3910
  0.3910  0.5339  0.2709  0.3273  0.3273  0.3436  0.3436  0.4207  0.4207  0.4385
  0.4385  0.4081  0.4081  0.3265  0.3669  0.3669

  free energy =  -0.143691367147E+04  energy without entropy=  -0.143684393242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0726
    SETDIJ:  cpu time    0.0281: real time    0.0282
     EDDAV:  cpu time    3.3382: real time    3.3384
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4704: real time    3.5070

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2717588E-03  (-0.4154840E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6794285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0892  2.0547  1.8352  1.8352  1.6405  1.4093  1.4093  1.0875  1.0178  1.0178
  0.8718  0.8718  0.6768  0.6768  0.7997  0.7997  0.5797  0.5797  0.3709  0.3709
  0.5934  0.5934  0.4697  0.4697  0.2721  0.3241  0.3241  0.3340  0.3340  0.4252
  0.4252  0.4514  0.4103  0.4103  0.3342  0.3655  0.3655

  free energy =  -0.143691394323E+04  energy without entropy=  -0.143684412194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3929(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1487: real time    2.1489
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2223: real time    2.2470

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2912289E-04  (-0.4483224E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6794285 magnetization 

  free energy =  -0.143691397235E+04  energy without entropy=  -0.143684423198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.68431-17048.99213-17377.41356    10.59917  -237.20395  -275.75177
  Hartree  2613.05839  2633.13119  2478.75647    -1.81811  -271.39933  -182.53027
  E(xc)   -3990.81590 -3992.52229 -3990.90111     0.61656    -1.53312     2.13509
  Local    2167.90842  2123.48143  2604.97723    -2.11895   517.38881   443.11707
  n-local -2675.88451 -2675.88451 -2675.88451     0.00000     0.00000     0.00000
  augment  1408.85374  1408.85374  1408.85374     0.00000     0.00000     0.00000
  Kinetic 10511.67756 10505.37089 10491.42536    -0.67415     2.04208     8.75549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.51808   -22.19316   -35.81786     6.60451     9.29449    -4.27439
  in kB     -11.73375   -15.76509   -25.44351     4.69156     6.60242    -3.03634
  external pressure =      -17.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.07 kB
  Total+kin.     7.727       2.214      -6.736       5.561       6.703      -0.635


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.91397235 eV

  energy  without entropy=    -1436.84423198  energy(sigma->0) =    -1436.89072556
 
 d Force = 0.1808750E+00[ 0.518E-01, 0.310E+00]  d Energy = 0.1810128E+00-0.138E-03
 d Force =-0.1843255E+01[-0.393E+01, 0.239E+00]  d Ewald  =-0.1842696E+01-0.558E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1669


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.913972  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.515285 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5359: real time    0.7992
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4614.75       4598.02

    ORTHCH:  cpu time    0.2639: real time    0.2639
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3636: real time   15.9246


--------------------------------------- Iteration   3930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0914
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7385: real time    3.7389
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8672: real time    3.9219

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1738967E+00  (-0.3831262E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6763489 magnetization 

  free energy =  -0.143708783995E+04  energy without entropy=  -0.143702517537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1505
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6751: real time    3.6817
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8065: real time    3.9258

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6166704E-02  (-0.6849512E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6723394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.0598  1.8383  1.8383  1.9484  1.8582  1.4205  1.4205  1.2038  1.2038  0.9211
  0.8752  0.8752  0.8482  0.8482  0.7002  0.7002  0.5870  0.5870  0.6658  0.5741
  0.5741  0.4021  0.4021  0.5535  0.3340  0.3340  0.4326  0.4326  0.4416  0.4416
  0.2920  0.3322  0.3322  0.4031  0.4031  0.3251  0.3828  0.3562  0.3562

  free energy =  -0.143709400666E+04  energy without entropy=  -0.143703100737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0716
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3675: real time    3.3677
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4984: real time    3.5340

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2570864E-03  (-0.3601423E-03)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6729498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.0118  1.9637  1.6951  1.6278  1.6278  1.2846  1.2526  1.2526  0.9992  0.9992
  0.8410  0.8410  0.5745  0.5745  0.7336  0.7336  0.5999  0.5999  0.4124  0.4124
  0.4796  0.4796  0.4352  0.4352  0.4497  0.2937  0.2937  0.3441  0.3441  0.3615
  0.3615  0.3530  0.3530  0.3855  0.4018

  free energy =  -0.143709426374E+04  energy without entropy=  -0.143703124704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3930(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0718
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1770: real time    2.1773
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2410: real time    2.2766

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1687988E-04  (-0.3763347E-04)
 number of electron     896.0000068 magnetization 
 augmentation part      199.6729498 magnetization 

  free energy =  -0.143709428062E+04  energy without entropy=  -0.143703121233E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.81120-17039.37976-17384.57469    17.21349  -242.86233  -272.47999
  Hartree  2616.03254  2639.29923  2472.00722    -1.25427  -275.95319  -181.93827
  E(xc)   -3990.67766 -3992.61860 -3990.87088     0.52554    -1.51341     2.14293
  Local    2164.34571  2107.85870  2618.39371    -7.95697   526.81214   439.61869
  n-local -2675.13677 -2675.13677 -2675.13677     0.00000     0.00000     0.00000
  augment  1408.90115  1408.90115  1408.90115     0.00000     0.00000     0.00000
  Kinetic 10511.08457 10504.53582 10491.17960    -1.13657     2.34655     8.85897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.89313   -22.17170   -35.73213     7.39122     8.82976    -3.79767
  in kB     -12.00017   -15.74985   -25.38261     5.25041     6.27229    -2.69771
  external pressure =      -17.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.01 kB
  Total+kin.     7.289       2.535      -6.807       6.054       6.535      -0.306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.09428062 eV

  energy  without entropy=    -1437.03121233  energy(sigma->0) =    -1437.07325786
 
 d Force = 0.1805065E+00[ 0.498E-01, 0.311E+00]  d Energy = 0.1803083E+00 0.198E-03
 d Force =-0.2324879E+01[-0.443E+01,-0.221E+00]  d Ewald  =-0.2324335E+01-0.544E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.094281  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.695593 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5293: real time    0.6605
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4616.02       4596.33

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3781: real time   15.8373


--------------------------------------- Iteration   3931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0667
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7280: real time    3.7282
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8582: real time    3.8845

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1666335E+00  (-0.4047515E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6715319 magnetization 

  free energy =  -0.143726089727E+04  energy without entropy=  -0.143720716430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0737
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6801: real time    3.6805
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8219: real time    3.8480

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7075525E-02  (-0.7698370E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6651950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  1.9907  1.9907  1.7460  1.7460  1.7762  1.3032  1.3032  1.1339  1.1339  1.0226
  1.0226  0.8192  0.8192  0.8465  0.5569  0.5569  0.5878  0.5878  0.4067  0.4067
  0.5967  0.5967  0.3154  0.3154  0.2870  0.2870  0.4835  0.4721  0.4379  0.4379
  0.3874  0.3874  0.3215  0.3646  0.3646  0.3892  0.3892

  free energy =  -0.143726797279E+04  energy without entropy=  -0.143721448620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0712
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.3130: real time    3.3134
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4416: real time    3.4776

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3053618E-03  (-0.3853555E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6661107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.0419  1.9870  1.7926  1.7233  1.7233  1.3133  1.3133  1.1278  1.1278  1.0688
  1.0688  0.8102  0.8102  0.8474  0.5713  0.5713  0.6049  0.6049  0.4034  0.4034
  0.5940  0.5940  0.4845  0.4845  0.2734  0.3067  0.3067  0.3204  0.3517  0.3517
  0.3837  0.3837  0.4131  0.4131  0.4366  0.4366  0.4069  0.4069

  free energy =  -0.143726827816E+04  energy without entropy=  -0.143721479840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3931(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0704
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.1492: real time    2.1497
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2122: real time    2.2468

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2721533E-04  (-0.4117800E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.6661107 magnetization 

  free energy =  -0.143726830537E+04  energy without entropy=  -0.143721481444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.28336-17030.67539-17389.93936    23.33070  -248.95577  -269.25115
  Hartree  2618.83931  2645.15208  2466.27138    -1.13091  -280.42548  -181.66359
  E(xc)   -3990.51157 -3992.67988 -3990.82683     0.41824    -1.47613     2.11357
  Local    2161.29557  2093.45606  2628.91966   -12.85505   536.56520   436.64444
  n-local -2674.21947 -2674.21947 -2674.21947     0.00000     0.00000     0.00000
  augment  1408.97542  1408.97542  1408.97542     0.00000     0.00000     0.00000
  Kinetic 10510.31266 10503.50207 10490.92595    -1.59661     2.56349     8.85384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.22292   -22.12060   -35.52474     8.16638     8.27131    -3.30289
  in kB     -12.23444   -15.71355   -25.23529     5.80105     5.87559    -2.34623
  external pressure =      -17.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.99 kB
  Total+kin.     6.897       2.865      -6.799       6.516       6.323      -0.008


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.26830537 eV

  energy  without entropy=    -1437.21481444  energy(sigma->0) =    -1437.25047506
 
 d Force = 0.1741467E+00[ 0.414E-01, 0.307E+00]  d Energy = 0.1740247E+00 0.122E-03
 d Force =-0.2868490E+01[-0.499E+01,-0.746E+00]  d Ewald  =-0.2867953E+01-0.536E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.268305  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.869618 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5305: real time    0.5864
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4620.09       4598.16

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3030: real time   15.5590


--------------------------------------- Iteration   3932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7540: real time    3.7543
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8828: real time    3.9101

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1534637E+00  (-0.4476167E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6651839 magnetization 

  free energy =  -0.143742174185E+04  energy without entropy=  -0.143737975308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0703
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6717: real time    3.6720
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8123: real time    3.8377

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7518901E-02  (-0.8105779E-02)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6597280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.0992  1.9939  1.7672  1.7672  1.2635  1.2635  1.1953  1.1953  1.1238  1.1238
  0.8043  0.8043  0.5894  0.5894  0.6544  0.6544  0.4239  0.4239  0.6139  0.5289
  0.5289  0.5273  0.5273  0.2950  0.2950  0.3390  0.3390  0.4535  0.4535  0.3031
  0.3822  0.3822  0.4042  0.3786  0.3786

  free energy =  -0.143742926075E+04  energy without entropy=  -0.143738732086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0670
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3119: real time    3.3122
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4493: real time    3.4731

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3415607E-03  (-0.3947435E-03)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6598187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.1003  1.9888  1.7764  1.7764  1.2993  1.2993  1.2560  1.2560  1.0552  1.0552
  0.8973  0.8973  0.6059  0.6059  0.6780  0.6780  0.5652  0.5652  0.6286  0.6286
  0.4266  0.4266  0.4362  0.4362  0.2896  0.2896  0.3484  0.3484  0.3023  0.4338
  0.4338  0.3727  0.3727  0.3929  0.3929  0.3732

  free energy =  -0.143742960231E+04  energy without entropy=  -0.143738769684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3932(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0707
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1440: real time    2.1444
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2073: real time    2.2423

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1927954E-04  (-0.3935212E-04)
 number of electron     896.0000197 magnetization 
 augmentation part      199.6598187 magnetization 

  free energy =  -0.143742962159E+04  energy without entropy=  -0.143738764562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.97979-17022.97118-17393.48288    28.78874  -255.45855  -266.16320
  Hartree  2621.70037  2650.61183  2461.47595    -1.41475  -285.07415  -181.66568
  E(xc)   -3990.32591 -3992.71015 -3990.77523     0.29389    -1.42258     2.04813
  Local    2158.40234  2080.45000  2636.63274   -16.73195   546.90462   434.24462
  n-local -2673.17846 -2673.17846 -2673.17846     0.00000     0.00000     0.00000
  augment  1409.06318  1409.06318  1409.06318     0.00000     0.00000     0.00000
  Kinetic 10509.40716 10502.29444 10490.65237    -2.02435     2.69405     8.73770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.54258   -22.07181   -35.24381     8.91158     7.64339    -2.79842
  in kB     -12.46152   -15.67889   -25.03573     6.33041     5.42955    -1.98788
  external pressure =      -17.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.99 kB
  Total+kin.     6.528       3.178      -6.742       6.936       6.078       0.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.42962159 eV

  energy  without entropy=    -1437.38764562  energy(sigma->0) =    -1437.41562960
 
 d Force = 0.1613886E+00[ 0.265E-01, 0.296E+00]  d Energy = 0.1613162E+00 0.724E-04
 d Force =-0.3464774E+01[-0.560E+01,-0.133E+01]  d Ewald  =-0.3464272E+01-0.502E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.429622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.030934 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5289: real time    0.5832
    FEWALD:  cpu time    0.0085: real time    0.0096

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4619.53       4597.73

    ORTHCH:  cpu time    0.2549: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.2931: real time   15.5373


--------------------------------------- Iteration   3933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0898
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7619: real time    3.7622
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8912: real time    3.9416

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1334739E+00  (-0.5523075E-02)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6591937 magnetization 

  free energy =  -0.143756307618E+04  energy without entropy=  -0.143753330808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.0860
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6026: real time    3.6029
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7555: real time    3.7841

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8573066E-02  (-0.9188349E-02)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6513932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.0773  1.9714  1.8226  1.8226  1.3131  1.3131  1.2461  1.2461  1.0922  1.0922
  0.9691  0.9691  0.7807  0.7807  0.5985  0.5985  0.4333  0.4333  0.5113  0.5113
  0.6557  0.6284  0.5856  0.4624  0.4624  0.3772  0.3772  0.2998  0.2998  0.2998
  0.2998  0.4393  0.4393  0.3704  0.3704  0.3926  0.3926  0.4149

  free energy =  -0.143757164924E+04  energy without entropy=  -0.143754177514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0740
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4647: real time    3.4650
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5939: real time    3.6334

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3958402E-03  (-0.4632133E-03)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6514252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.0413  2.0413  1.8248  1.8248  1.3823  1.3823  1.2329  1.2329  1.1783  1.1783
  0.9396  0.9396  0.8832  0.8832  0.6066  0.6066  0.3835  0.3835  0.6616  0.6114
  0.6114  0.6119  0.4655  0.4655  0.4198  0.4198  0.2952  0.2952  0.2942  0.2942
  0.4290  0.4290  0.4322  0.4322  0.3722  0.3722  0.3993  0.3993  0.3889

  free energy =  -0.143757204508E+04  energy without entropy=  -0.143754241688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3933(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2466: real time    2.2468
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3106: real time    2.3437

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2672416E-04  (-0.4545115E-04)
 number of electron     896.0000248 magnetization 
 augmentation part      199.6514252 magnetization 

  free energy =  -0.143757207181E+04  energy without entropy=  -0.143754227461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.79349-17016.34332-17395.19409    33.42795  -262.34072  -263.30654
  Hartree  2624.70718  2655.62909  2457.58013    -2.30553  -289.84306  -181.94041
  E(xc)   -3990.14319 -3992.72594 -3990.73615     0.15119    -1.35425     1.94916
  Local    2155.44323  2068.92139  2641.56646   -19.27863   557.77610   432.47207
  n-local -2671.99418 -2671.99418 -2671.99418     0.00000     0.00000     0.00000
  augment  1409.12179  1409.12179  1409.12179     0.00000     0.00000     0.00000
  Kinetic 10508.38482 10500.91999 10490.34567    -2.38223     2.73865     8.50902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.90532   -22.10267   -34.94184     9.61276     6.97673    -2.31670
  in kB     -12.71919   -15.70081   -24.82122     6.82850     4.95597    -1.64569
  external pressure =      -17.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.96 kB
  Total+kin.     6.146       3.412      -6.671       7.307       5.818       0.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.57207181 eV

  energy  without entropy=    -1437.54227461  energy(sigma->0) =    -1437.56213941
 
 d Force = 0.1422701E+00[ 0.532E-02, 0.279E+00]  d Energy = 0.1424502E+00-0.180E-03
 d Force =-0.4103439E+01[-0.626E+01,-0.195E+01]  d Ewald  =-0.4102950E+01-0.489E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.572072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.173384 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5319: real time    0.6026
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4621.64       4594.50

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5073: real time   15.8033


--------------------------------------- Iteration   3934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0679
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7897: real time    3.7901
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9198: real time    3.9477

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1078884E+00  (-0.6055935E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.6470448 magnetization 

  free energy =  -0.143767993349E+04  energy without entropy=  -0.143766148353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0687
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5874: real time    3.5877
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7183: real time    3.7517

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8797883E-02  (-0.9399076E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.6421390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  1.9795  1.9795  1.9545  1.4860  1.4860  1.3051  1.3051  1.2323  1.2323  1.0377
  0.9600  0.9600  0.6217  0.6217  0.7180  0.4258  0.4258  0.6219  0.6219  0.4633
  0.4633  0.5146  0.5146  0.4031  0.4031  0.3005  0.3005  0.3158  0.3158  0.4939
  0.4307  0.4307  0.3540  0.3968  0.3968  0.3828

  free energy =  -0.143768873137E+04  energy without entropy=  -0.143767038551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3709: real time    3.3712
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5000: real time    3.5362

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3863274E-03  (-0.4718361E-03)
 number of electron     896.0000217 magnetization 
 augmentation part      199.6427548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.0017  2.0017  1.8969  1.5332  1.4870  1.4870  1.2200  1.2200  1.2403  1.0180
  1.0180  0.9528  0.6477  0.6477  0.7070  0.6355  0.6355  0.4291  0.4291  0.5000
  0.5000  0.6142  0.4353  0.4353  0.3013  0.3013  0.4356  0.4356  0.4044  0.4044
  0.3173  0.3173  0.4540  0.3515  0.3937  0.3937  0.4003

  free energy =  -0.143768911770E+04  energy without entropy=  -0.143767084787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3934(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0672
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2292: real time    2.2294
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2914: real time    2.3235

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3325177E-04  (-0.5166761E-04)
 number of electron     896.0000217 magnetization 
 augmentation part      199.6427548 magnetization 

  free energy =  -0.143768915095E+04  energy without entropy=  -0.143767093539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5581: real time    0.5585
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.63192-17010.84906-17395.07867    37.09601  -269.56796  -260.76280
  Hartree  2627.90723  2660.03588  2454.71650    -3.69221  -294.81906  -182.52871
  E(xc)   -3989.96029 -3992.72099 -3990.70285    -0.00799    -1.27460     1.81946
  Local    2152.28993  2059.12842  2643.63193   -20.50507   569.23663   431.43939
  n-local -2670.75113 -2670.75113 -2670.75113     0.00000     0.00000     0.00000
  augment  1409.15908  1409.15908  1409.15908     0.00000     0.00000     0.00000
  Kinetic 10507.33905 10499.48093 10490.04702    -2.63525     2.71399     8.15435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.27953   -22.14835   -34.60960    10.25550     6.28899    -1.87832
  in kB     -12.98501   -15.73326   -24.58521     7.28508     4.46744    -1.33428
  external pressure =      -17.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.94 kB
  Total+kin.     5.774       3.609      -6.575       7.622       5.552       0.601


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.68915095 eV

  energy  without entropy=    -1437.67093539  energy(sigma->0) =    -1437.68307910
 
 d Force = 0.1170996E+00[-0.220E-01, 0.256E+00]  d Energy = 0.1170791E+00 0.205E-04
 d Force =-0.4771931E+01[-0.694E+01,-0.261E+01]  d Ewald  =-0.4771440E+01-0.491E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.689151  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.290464 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5344: real time    0.6079
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4622.62       4591.55

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3896: real time   15.6901


--------------------------------------- Iteration   3935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0663
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7549: real time    3.7552
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9111

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7826334E-01  (-0.4538462E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6396504 magnetization 

  free energy =  -0.143776738104E+04  energy without entropy=  -0.143775907769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6437: real time    3.6441
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7746: real time    3.8077

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7965112E-02  (-0.8588214E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6351498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.0253  2.0253  1.9037  1.6324  1.6324  1.3630  1.2752  1.2752  1.0996  1.0996
  1.0222  1.0222  0.7496  0.7496  0.6686  0.6686  0.6913  0.6913  0.5691  0.5691
  0.4056  0.4056  0.4534  0.4534  0.3891  0.3891  0.2819  0.2819  0.3233  0.3233
  0.4454  0.4454  0.4887  0.3358  0.3562  0.4126  0.4126  0.4049  0.4049

  free energy =  -0.143777534615E+04  energy without entropy=  -0.143776705384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0715
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4077: real time    3.4080
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5486: real time    3.5748

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3317385E-03  (-0.4390349E-03)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6355483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0413  2.0413  1.7293  1.7293  1.4917  1.4917  1.2354  1.2354  1.0453  0.8850
  0.8850  0.8425  0.8425  0.6417  0.6417  0.4309  0.4309  0.6157  0.6157  0.5355
  0.5355  0.4347  0.4347  0.3292  0.3292  0.2828  0.2988  0.3259  0.3682  0.3682
  0.4025  0.4025  0.3677  0.4199  0.4394

  free energy =  -0.143777567789E+04  energy without entropy=  -0.143776721284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3935(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0741
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2571: real time    2.2574
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3190: real time    2.3587

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2681844E-04  (-0.4566004E-04)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6355483 magnetization 

  free energy =  -0.143777570471E+04  energy without entropy=  -0.143776719555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.41715-17006.52584-17393.16153    39.65311  -277.10239  -258.60368
  Hartree  2630.88613  2664.31118  2452.82219    -5.56604  -299.87026  -183.50273
  E(xc)   -3989.77407 -3992.68867 -3990.67064    -0.17601    -1.18898     1.66459
  Local    2149.37971  2050.63653  2643.00681   -20.29583   581.12204   431.28895
  n-local -2669.53837 -2669.53837 -2669.53837     0.00000     0.00000     0.00000
  augment  1409.21275  1409.21275  1409.21275     0.00000     0.00000     0.00000
  Kinetic 10506.35095 10498.03275 10489.78440    -2.78543     2.64083     7.67938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.53152   -22.19115   -34.17586    10.82980     5.60124    -1.47349
  in kB     -13.16402   -15.76367   -24.27711     7.69304     3.97889    -1.04670
  external pressure =      -17.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.96 kB
  Total+kin.     5.509       3.776      -6.398       7.878       5.288       0.683


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.77570471 eV

  energy  without entropy=    -1437.76719555  energy(sigma->0) =    -1437.77286832
 
 d Force = 0.8669301E-01[-0.540E-01, 0.227E+00]  d Energy = 0.8655376E-01 0.139E-03
 d Force =-0.5455770E+01[-0.763E+01,-0.328E+01]  d Ewald  =-0.5455267E+01-0.503E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.775705  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.377017 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5371: real time    0.6135
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4624.73       4590.28

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4903: real time   15.7627


--------------------------------------- Iteration   3936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0657
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7572: real time    3.7576
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    3.9123

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4291349E-01  (-0.4526493E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6347243 magnetization 

  free energy =  -0.143781859138E+04  energy without entropy=  -0.143781718382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0663
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6857: real time    3.6860
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8221: real time    3.8475

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8813917E-02  (-0.9383498E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6290558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.0564  2.0564  1.7639  1.7639  1.3965  1.3965  1.2933  1.2933  1.0414  1.0414
  1.0149  0.7817  0.7817  0.8599  0.8599  0.4404  0.4404  0.4868  0.4868  0.5663
  0.5663  0.5686  0.5686  0.2325  0.3270  0.3270  0.5230  0.4138  0.4138  0.3337
  0.3337  0.4249  0.4249  0.3624  0.3624  0.3975  0.3461

  free energy =  -0.143782740529E+04  energy without entropy=  -0.143782605641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0661
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3658: real time    3.3664
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5049: real time    3.5271

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3502814E-03  (-0.4472305E-03)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6294873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.0596  2.0596  1.8104  1.8104  1.3833  1.3833  1.3354  1.3354  1.1044  1.1044
  1.0082  0.7827  0.7827  0.8722  0.8722  0.4339  0.4339  0.5937  0.5937  0.6609
  0.4865  0.4865  0.2195  0.3422  0.3422  0.5228  0.4279  0.4279  0.3281  0.3281
  0.4635  0.4635  0.4312  0.4312  0.3557  0.3557  0.3955  0.3759

  free energy =  -0.143782775558E+04  energy without entropy=  -0.143782654424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3936(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0741
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2204: real time    2.2207
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2969: real time    2.3232

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3280686E-04  (-0.4805401E-04)
 number of electron     895.9999870 magnetization 
 augmentation part      199.6294873 magnetization 

  free energy =  -0.143782778838E+04  energy without entropy=  -0.143782644708E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.08599-17003.38840-17389.48910    40.97952  -284.90123  -256.88710
  Hartree  2634.23155  2668.05427  2451.69110    -8.05408  -305.01559  -184.79894
  E(xc)   -3989.59310 -3992.63529 -3990.64499    -0.35186    -1.09612     1.49309
  Local    2146.03715  2043.84714  2639.94237   -18.43464   593.41620   432.01898
  n-local -2668.38813 -2668.38813 -2668.38813     0.00000     0.00000     0.00000
  augment  1409.27092  1409.27092  1409.27092     0.00000     0.00000     0.00000
  Kinetic 10505.44534 10496.62531 10489.56384    -2.80520     2.51176     7.06943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.71374   -22.24566   -33.68546    11.33374     4.91503    -1.10455
  in kB     -13.29346   -15.80238   -23.92874     8.05102     3.49143    -0.78463
  external pressure =      -17.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.01 kB
  Total+kin.     5.314       3.900      -6.170       8.076       5.025       0.710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.82778838 eV

  energy  without entropy=    -1437.82644708  energy(sigma->0) =    -1437.82734128
 
 d Force = 0.5226853E-01[-0.897E-01, 0.194E+00]  d Energy = 0.5208368E-01 0.185E-03
 d Force =-0.6141369E+01[-0.832E+01,-0.396E+01]  d Ewald  =-0.6140840E+01-0.529E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.827788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.429101 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5337: real time    0.5893
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4623.89       4590.84

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4853: real time   15.7041


--------------------------------------- Iteration   3937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0668
    SETDIJ:  cpu time    0.0252: real time    0.0347
     EDDAV:  cpu time    3.8046: real time    3.8077
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9339: real time    3.9733

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5135933E-02  (-0.5568673E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6288323 magnetization 

  free energy =  -0.143783289151E+04  energy without entropy=  -0.143783588359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6666: real time    3.6669
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7969: real time    3.8276

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9427092E-02  (-0.1001268E-01)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6247216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.0884  2.0884  1.9683  1.7028  1.3907  1.3907  1.2996  1.2091  1.2091  0.7744
  0.7744  0.8798  0.7811  0.7811  0.5350  0.5350  0.4630  0.4630  0.5798  0.5798
  0.2273  0.5505  0.5182  0.3929  0.3929  0.3382  0.3382  0.4612  0.4612  0.3110
  0.3443  0.3443  0.3866  0.3866  0.3813

  free energy =  -0.143784231860E+04  energy without entropy=  -0.143784524904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0691
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3969: real time    3.3973
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5311: real time    3.5642

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4087903E-03  (-0.4997614E-03)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6244185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.0885  2.0885  1.9543  1.7049  1.4036  1.4036  1.2949  1.2676  1.2676  0.7993
  0.7993  0.8652  0.8255  0.8255  0.5326  0.5326  0.5751  0.5751  0.4346  0.4346
  0.5433  0.5433  0.2281  0.4984  0.4480  0.4480  0.4059  0.4059  0.3404  0.3404
  0.3100  0.3487  0.3487  0.3881  0.3881  0.3809

  free energy =  -0.143784272739E+04  energy without entropy=  -0.143784581447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3937(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0765
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1956: real time    2.1958
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2597: real time    2.3001

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3400118E-04  (-0.5127174E-04)
 number of electron     895.9999775 magnetization 
 augmentation part      199.6244185 magnetization 

  free energy =  -0.143784276139E+04  energy without entropy=  -0.143784585753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0417: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.59062-17001.42975-17384.12987    40.97912  -292.91735  -255.65712
  Hartree  2637.52394  2671.43713  2451.66664   -11.24192  -310.44398  -186.49122
  E(xc)   -3989.42174 -3992.56496 -3990.63359    -0.53191    -1.00562     1.30850
  Local    2142.68120  2038.60471  2634.21123   -14.73446   606.28314   433.73401
  n-local -2667.33562 -2667.33562 -2667.33562     0.00000     0.00000     0.00000
  augment  1409.32953  1409.32953  1409.32953     0.00000     0.00000     0.00000
  Kinetic 10504.65774 10495.28738 10489.39182    -2.69672     2.36179     6.35233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.78705   -22.30307   -33.13134    11.77411     4.27796    -0.75351
  in kB     -13.34553   -15.84317   -23.53512     8.36384     3.03889    -0.53526
  external pressure =      -17.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.11 kB
  Total+kin.     5.216       3.985      -5.883       8.225       4.792       0.700


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84276139 eV

  energy  without entropy=    -1437.84585753  energy(sigma->0) =    -1437.84379344
 
 d Force = 0.1503691E-01[-0.128E+00, 0.158E+00]  d Energy = 0.1497301E-01 0.639E-04
 d Force =-0.6813790E+01[-0.900E+01,-0.463E+01]  d Ewald  =-0.6813197E+01-0.593E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.842761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.444074 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5228: real time    0.6413
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4625.30       4589.58

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4824: real time   15.8500


--------------------------------------- Iteration   3938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0702
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7384: real time    3.7388
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8697: real time    3.9000

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3325527E-01  (-0.5588534E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.6255024 magnetization 

  free energy =  -0.143780947212E+04  energy without entropy=  -0.143781459070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0758
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6288: real time    3.6291
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7605: real time    3.7997

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9478757E-02  (-0.1005261E-01)
 number of electron     895.9999850 magnetization 
 augmentation part      199.6196745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1194  2.1194  1.9774  1.7024  1.4470  1.4470  1.3466  1.3466  1.2806  0.9410
  0.9410  0.8771  0.7788  0.7788  0.6470  0.6470  0.4871  0.4871  0.5201  0.5201
  0.5490  0.5490  0.2319  0.2633  0.5249  0.5249  0.3409  0.3409  0.4067  0.4067
  0.4532  0.4532  0.3496  0.3496  0.3881  0.3881  0.3670  0.4009

  free energy =  -0.143781895088E+04  energy without entropy=  -0.143782406533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0734
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4529: real time    3.4531
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5937: real time    3.6223

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4025111E-03  (-0.5024018E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.6201196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.1404  2.1404  1.9868  1.6893  1.5031  1.5031  1.3628  1.3628  1.2678  0.9474
  0.9474  0.9449  0.7687  0.7687  0.6962  0.6962  0.5013  0.5013  0.5365  0.5365
  0.5681  0.5681  0.4482  0.4482  0.2331  0.2535  0.5377  0.3397  0.3397  0.4017
  0.4017  0.4625  0.4625  0.3562  0.3562  0.4161  0.3846  0.3846  0.3778

  free energy =  -0.143781935339E+04  energy without entropy=  -0.143782433037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3938(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0803
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2205: real time    2.2208
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2992: real time    2.3288

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2616648E-04  (-0.5050632E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.6201196 magnetization 

  free energy =  -0.143781937956E+04  energy without entropy=  -0.143782440014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5707: real time    0.5714
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.89740-17000.62005-17377.17537    39.58418  -301.10027  -254.94186
  Hartree  2641.10478  2674.34351  2452.46284   -15.11219  -316.00924  -188.43081
  E(xc)   -3989.27364 -3992.49120 -3990.65019    -0.70993    -0.91529     1.11936
  Local    2138.90271  2034.95719  2626.21222    -9.14471   619.54814   436.28189
  n-local -2666.44384 -2666.44384 -2666.44384     0.00000     0.00000     0.00000
  augment  1409.35370  1409.35370  1409.35370     0.00000     0.00000     0.00000
  Kinetic 10503.98571 10494.04829 10489.27859    -2.46352     2.18829     5.53525
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.89946   -22.48388   -32.59353    12.15382     3.71163    -0.43618
  in kB     -13.42538   -15.97161   -23.15308     8.63356     2.63659    -0.30984
  external pressure =      -17.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.16 kB
  Total+kin.     5.111       3.945      -5.590       8.332       4.599       0.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.81937956 eV

  energy  without entropy=    -1437.82440014  energy(sigma->0) =    -1437.82105308
 
 d Force =-0.2327422E-01[-0.166E+00, 0.120E+00]  d Energy =-0.2338184E-01 0.108E-03
 d Force =-0.7458050E+01[-0.965E+01,-0.527E+01]  d Ewald  =-0.7457376E+01-0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1145


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.819380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.420692 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5441: real time    0.6324
    FEWALD:  cpu time    0.0093: real time    0.0096

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4627.27       4585.22

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5109: real time   15.8169


--------------------------------------- Iteration   3939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0710
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7525: real time    3.7530
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8822: real time    3.9133

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7228424E-01  (-0.6670380E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6189933 magnetization 

  free energy =  -0.143774706914E+04  energy without entropy=  -0.143775257683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0714
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6611: real time    3.6614
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7918: real time    3.8270

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1039190E-01  (-0.1099226E-01)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6150368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.1687  2.1687  1.9743  1.6380  1.5478  1.3915  1.3915  1.1447  1.1447  0.8814
  0.8814  0.9641  0.9641  0.9265  0.5007  0.5007  0.5587  0.5587  0.5627  0.5627
  0.4293  0.4293  0.2501  0.2501  0.5561  0.4087  0.4087  0.3439  0.3439  0.4065
  0.4065  0.3401  0.4427  0.3842  0.4085  0.4085

  free energy =  -0.143775746105E+04  energy without entropy=  -0.143776253973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1466
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3814: real time    3.3817
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5130: real time    3.6247

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4492230E-03  (-0.5585146E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6167872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.1599  2.1599  1.8509  1.8509  1.5368  1.3627  1.3627  1.0332  1.0332  1.0273
  1.0273  1.0239  0.9259  0.9259  0.5910  0.5910  0.4901  0.4901  0.5879  0.5879
  0.4240  0.4240  0.2475  0.2475  0.5606  0.3970  0.3970  0.3377  0.3377  0.4141
  0.4141  0.4382  0.4382  0.3670  0.3842  0.3831  0.3831

  free energy =  -0.143775791027E+04  energy without entropy=  -0.143776337591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3939(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2472: real time    2.2475
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3094: real time    2.3477

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3779889E-04  (-0.5498870E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6167872 magnetization 

  free energy =  -0.143775794807E+04  energy without entropy=  -0.143776326723E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.98274-17000.90865-17368.73912    36.75523  -309.39517  -254.75163
  Hartree  2644.88694  2676.96990  2454.12214   -19.65807  -321.82441  -190.62879
  E(xc)   -3989.14347 -3992.40453 -3990.68626    -0.87988    -0.82767     0.92522
  Local    2134.76715  2032.69596  2616.04376    -1.62200   633.28777   439.60765
  n-local -2665.76233 -2665.76233 -2665.76233     0.00000     0.00000     0.00000
  augment  1409.35794  1409.35794  1409.35794     0.00000     0.00000     0.00000
  Kinetic 10503.53234 10492.99135 10489.29559    -2.13849     1.99798     4.64573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.97566   -22.69183   -31.99978    12.45679     3.23850    -0.20183
  in kB     -13.47952   -16.11933   -22.73130     8.84878     2.30050    -0.14337
  external pressure =      -17.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      1.22 kB
  Total+kin.     5.049       3.850      -5.241       8.387       4.459       0.516


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.75794807 eV

  energy  without entropy=    -1437.76326723  energy(sigma->0) =    -1437.75972112
 
 d Force =-0.6126916E-01[-0.205E+00, 0.821E-01]  d Energy =-0.6143149E-01 0.162E-03
 d Force =-0.8062961E+01[-0.103E+02,-0.587E+01]  d Ewald  =-0.8062185E+01-0.776E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.757948  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.359261 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5405: real time    0.6879
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4627.83       4587.19

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4926: real time   15.9809


--------------------------------------- Iteration   3940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1557
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7425: real time    3.7429
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8729: real time    3.9890

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1084327E+00  (-0.6027825E-02)
 number of electron     896.0000142 magnetization 
 augmentation part      199.6181672 magnetization 

  free energy =  -0.143764947752E+04  energy without entropy=  -0.143765401456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0723
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6449: real time    3.6452
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.8117

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9497983E-02  (-0.1013637E-01)
 number of electron     896.0000141 magnetization 
 augmentation part      199.6142463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.1169  2.1169  1.8316  1.8316  1.4436  1.4436  1.3791  1.1106  1.1106  1.1456
  1.1456  0.9265  0.9265  0.8435  0.7262  0.7262  0.5037  0.5037  0.2179  0.2179
  0.5768  0.5768  0.4882  0.4882  0.5711  0.5711  0.3841  0.3841  0.4082  0.4082
  0.3194  0.4838  0.3648  0.3648  0.4493  0.4063  0.4063  0.3525  0.3896

  free energy =  -0.143765897550E+04  energy without entropy=  -0.143766386206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4327: real time    3.4331
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5638: real time    3.6007

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3999905E-03  (-0.5177970E-03)
 number of electron     896.0000142 magnetization 
 augmentation part      199.6149874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.1113  2.1113  1.7513  1.7513  1.3776  1.1743  1.1743  1.0904  1.0904  0.7907
  0.7907  0.9161  0.8601  0.8601  0.5059  0.5059  0.6507  0.6507  0.6809  0.1870
  0.1870  0.4000  0.4000  0.4773  0.4773  0.4489  0.4489  0.3476  0.3476  0.3370
  0.3697  0.3697  0.4618  0.4618  0.4568

  free energy =  -0.143765937549E+04  energy without entropy=  -0.143766428131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3940(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0727
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2189: real time    2.2192
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2824: real time    2.3191

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3802698E-04  (-0.5199106E-04)
 number of electron     896.0000142 magnetization 
 augmentation part      199.6149874 magnetization 

  free energy =  -0.143765941352E+04  energy without entropy=  -0.143766435972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.2009: real time    0.2010
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.83346-17002.22386-17358.95628    32.48466  -317.74162  -255.07950
  Hartree  2648.62933  2679.21372  2456.62597   -24.91126  -327.64901  -193.05951
  E(xc)   -3989.03193 -3992.31075 -3990.74016    -1.03645    -0.74757     0.73302
  Local    2130.55331  2031.85407  2603.85718     7.89034   647.18566   443.68224
  n-local -2665.30793 -2665.30793 -2665.30793     0.00000     0.00000     0.00000
  augment  1409.35889  1409.35889  1409.35889     0.00000     0.00000     0.00000
  Kinetic 10503.27077 10492.13630 10489.41131    -1.73709     1.79785     3.71958
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.99249   -22.91104   -31.38249    12.69020     2.84530    -0.00417
  in kB     -13.49147   -16.27504   -22.29281     9.01458     2.02119    -0.00296
  external pressure =      -17.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.30 kB
  Total+kin.     5.048       3.711      -4.856       8.398       4.358       0.350


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.65941352 eV

  energy  without entropy=    -1437.66435972  energy(sigma->0) =    -1437.66106225
 
 d Force =-0.9812082E-01[-0.241E+00, 0.451E-01]  d Energy =-0.9853455E-01 0.414E-03
 d Force =-0.8617906E+01[-0.108E+02,-0.642E+01]  d Ewald  =-0.8617008E+01-0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.659414  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.260726 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5282: real time    0.5893
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4628.95       4587.89

    ORTHCH:  cpu time    0.2612: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4589: real time   15.8319


--------------------------------------- Iteration   3941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0699
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7341: real time    3.7344
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8639: real time    3.8948

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1441278E+00  (-0.6250692E-02)
 number of electron     896.0000054 magnetization 
 augmentation part      199.6180283 magnetization 

  free energy =  -0.143751524765E+04  energy without entropy=  -0.143752027767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0731
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6341: real time    3.6344
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8014

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1035708E-01  (-0.1094208E-01)
 number of electron     896.0000054 magnetization 
 augmentation part      199.6175388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.1234  2.1234  1.7668  1.7668  1.3704  1.1783  1.1783  1.2206  1.0848  1.0848
  0.8447  0.8447  0.8860  0.7887  0.7887  0.6886  0.6886  0.5135  0.5135  0.1894
  0.1894  0.4600  0.4600  0.4036  0.4036  0.5471  0.4530  0.4530  0.3185  0.3432
  0.3432  0.3702  0.3855  0.3855  0.4666  0.4666  0.4684

  free energy =  -0.143752560473E+04  energy without entropy=  -0.143753065880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0700
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3937: real time    3.3941
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5247: real time    3.5591

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4711943E-03  (-0.5553573E-03)
 number of electron     896.0000054 magnetization 
 augmentation part      199.6156965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.1129  2.1129  1.7723  1.7723  1.3462  1.3462  1.2085  1.2085  1.0745  1.0745
  0.8540  0.8540  0.8856  0.8050  0.8050  0.7433  0.7433  0.5002  0.5002  0.1595
  0.1988  0.5297  0.5297  0.4487  0.4487  0.3373  0.3373  0.3195  0.4131  0.4131
  0.4750  0.4750  0.3670  0.4070  0.4070  0.4228  0.4228  0.4520

  free energy =  -0.143752607592E+04  energy without entropy=  -0.143753097926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3941(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0687
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3230: real time    2.3235
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3954: real time    2.4208

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4557264E-04  (-0.5972429E-04)
 number of electron     896.0000054 magnetization 
 augmentation part      199.6156965 magnetization 

  free energy =  -0.143752612150E+04  energy without entropy=  -0.143753096177E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0649: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.44587-17004.47544-17347.98012    26.79609  -326.07434  -255.89976
  Hartree  2652.68026  2681.11844  2459.71319   -30.68394  -333.68409  -195.63442
  E(xc)   -3988.93990 -3992.20877 -3990.80762    -1.17196    -0.67503     0.54296
  Local    2125.86562  2032.32631  2590.07790    19.20477   661.40832   448.31550
  n-local -2665.12035 -2665.12035 -2665.12035     0.00000     0.00000     0.00000
  augment  1409.35416  1409.35416  1409.35416     0.00000     0.00000     0.00000
  Kinetic 10503.25440 10491.49308 10489.65210    -1.29775     1.59069     2.81147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98316   -23.14405   -30.74221    12.84721     2.56555     0.13575
  in kB     -13.48484   -16.44057   -21.83798     9.12612     1.82246     0.09643
  external pressure =      -17.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.39 kB
  Total+kin.     5.080       3.531      -4.437       8.364       4.318       0.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.52612150 eV

  energy  without entropy=    -1437.53096177  energy(sigma->0) =    -1437.52773492
 
 d Force =-0.1328578E+00[-0.276E+00, 0.999E-02]  d Energy =-0.1332920E+00 0.434E-03
 d Force =-0.9112898E+01[-0.113E+02,-0.691E+01]  d Ewald  =-0.9111891E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.526121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.127434 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5405: real time    0.5990
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4627.12       4591.55

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5339: real time   15.8025


--------------------------------------- Iteration   3942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0662
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7776: real time    3.7779
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9098: real time    3.9352

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1750857E+00  (-0.5926124E-02)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6211453 magnetization 

  free energy =  -0.143735099026E+04  energy without entropy=  -0.143735691460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0703
    SETDIJ:  cpu time    0.0260: real time    0.0294
     EDDAV:  cpu time    3.6379: real time    3.6382
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7699: real time    3.8088

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1010034E-01  (-0.1066344E-01)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6197529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7559
  2.0638  1.8804  1.7269  1.7269  1.2818  1.1689  1.1689  1.0818  1.0818  0.9800
  0.9800  0.8531  0.6508  0.6508  0.6657  0.6657  0.4944  0.4944  0.2114  0.2344
  0.5034  0.5034  0.4086  0.4086  0.5092  0.5092  0.4654  0.4654  0.3337  0.3337
  0.3481  0.3659  0.3659  0.4280  0.4472

  free energy =  -0.143736109060E+04  energy without entropy=  -0.143736694505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0689
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4689: real time    3.4693
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5992: real time    3.6323

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4672890E-03  (-0.5629650E-03)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6197100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7509
  2.0601  1.8774  1.7265  1.7265  1.2403  1.2403  1.2592  1.0384  1.0384  0.9782
  0.9782  0.7996  0.7996  0.6213  0.6213  0.7301  0.4935  0.4935  0.2026  0.2343
  0.5269  0.5269  0.4195  0.4195  0.5115  0.5115  0.4647  0.4647  0.3548  0.3548
  0.3746  0.3746  0.3595  0.3674  0.4060  0.4378

  free energy =  -0.143736155789E+04  energy without entropy=  -0.143736756437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3942(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0727
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2597: real time    2.2599
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3344: real time    2.3606

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3852629E-04  (-0.5757322E-04)
 number of electron     895.9999945 magnetization 
 augmentation part      199.6197100 magnetization 

  free energy =  -0.143736159641E+04  energy without entropy=  -0.143736751173E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0661: real time    0.0664
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.82352-17007.55537-17335.98137    19.74506  -334.32634  -257.16732
  Hartree  2656.85342  2682.93246  2463.54172   -37.09962  -339.73417  -198.29434
  E(xc)   -3988.86051 -3992.09960 -3990.88458    -1.28120    -0.61067     0.35834
  Local    2120.97821  2033.81392  2574.78955    32.43029   675.68513   453.36522
  n-local -2665.18695 -2665.18695 -2665.18695     0.00000     0.00000     0.00000
  augment  1409.36234  1409.36234  1409.36234     0.00000     0.00000     0.00000
  Kinetic 10503.44851 10491.08098 10490.01191    -0.85187     1.38977     1.94702
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.85998   -23.28370   -29.97887    12.94266     2.40372     0.20892
  in kB     -13.39734   -16.53977   -21.29574     9.19393     1.70750     0.14841
  external pressure =      -17.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.56 kB
  Total+kin.     5.207       3.388      -3.915       8.297       4.337      -0.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.36159641 eV

  energy  without entropy=    -1437.36751173  energy(sigma->0) =    -1437.36356819
 
 d Force =-0.1642033E+00[-0.306E+00,-0.223E-01]  d Energy =-0.1645251E+00 0.322E-03
 d Force =-0.9542079E+01[-0.117E+02,-0.734E+01]  d Ewald  =-0.9540954E+01-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.361596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.962909 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5451: real time    0.6052
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4630.22       4588.88

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5956: real time   15.8601


--------------------------------------- Iteration   3943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7466: real time    3.7469
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8792: real time    3.9046

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2026863E+00  (-0.5489715E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6272090 magnetization 

  free energy =  -0.143715887156E+04  energy without entropy=  -0.143716739135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0716
    SETDIJ:  cpu time    0.0261: real time    0.0267
     EDDAV:  cpu time    3.6843: real time    3.6847
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8163: real time    3.8522

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1015092E-01  (-0.1078685E-01)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6225019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7499
  2.0601  1.8691  1.7232  1.7232  1.2681  1.2681  1.1954  1.1121  1.1121  1.0378
  1.0378  0.9145  0.9145  0.6225  0.6225  0.4997  0.4997  0.5960  0.5960  0.6290
  0.2257  0.2257  0.5916  0.4599  0.4599  0.2697  0.5306  0.3517  0.3517  0.3524
  0.3524  0.4287  0.4287  0.4154  0.4154  0.4301  0.4536  0.4536

  free energy =  -0.143716902248E+04  energy without entropy=  -0.143717764253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0708
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5274: real time    3.5277
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6584: real time    3.6943

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4572168E-03  (-0.5676541E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6229881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7513
  2.0728  1.8743  1.7636  1.7636  1.3328  1.3328  1.2444  1.1144  1.1144  1.0136
  1.0136  0.8827  0.8827  0.8331  0.6450  0.6450  0.4904  0.4904  0.5962  0.5962
  0.2270  0.2270  0.2425  0.4713  0.4713  0.5255  0.5255  0.4003  0.4003  0.4916
  0.4916  0.4156  0.4156  0.3582  0.3582  0.3526  0.3526  0.4358  0.4358

  free energy =  -0.143716947970E+04  energy without entropy=  -0.143717785644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3943(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0796
    SETDIJ:  cpu time    0.0257: real time    0.0262
     EDDAV:  cpu time    2.2332: real time    2.2334
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2970: real time    2.3415

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3861154E-04  (-0.5758285E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.6229881 magnetization 

  free energy =  -0.143716951831E+04  energy without entropy=  -0.143717797013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5840: real time    0.5843
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.97557-17011.34112-17323.14294    11.41656  -342.42648  -258.81923
  Hartree  2661.05401  2684.27997  2467.70044   -44.14323  -345.79480  -201.02456
  E(xc)   -3988.81291 -3992.00198 -3990.98718    -1.35571    -0.55033     0.18117
  Local    2115.82950  2036.40992  2558.39456    47.51648   689.98128   458.69813
  n-local -2665.49561 -2665.49561 -2665.49561     0.00000     0.00000     0.00000
  augment  1409.32350  1409.32350  1409.32350     0.00000     0.00000     0.00000
  Kinetic 10503.83134 10490.86943 10490.45559    -0.44374     1.19087     1.17589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.87721   -23.58737   -29.38313    12.99035     2.40054     0.21139
  in kB     -13.40958   -16.75548   -20.87254     9.22780     1.70525     0.15016
  external pressure =      -17.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.62 kB
  Total+kin.     5.247       3.105      -3.496       8.209       4.444      -0.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.16951831 eV

  energy  without entropy=    -1437.17797013  energy(sigma->0) =    -1437.17233559
 
 d Force =-0.1916842E+00[-0.333E+00,-0.505E-01]  d Energy =-0.1920781E+00 0.394E-03
 d Force =-0.9901553E+01[-0.121E+02,-0.769E+01]  d Ewald  =-0.9900332E+01-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1507


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.169518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.770831 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5294: real time    0.6996
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4633.88       4589.58

    ORTHCH:  cpu time    0.2553: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6400: real time   16.0852


--------------------------------------- Iteration   3944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0677
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7803: real time    3.7806
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9091: real time    3.9377

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2255691E+00  (-0.4794814E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6259363 magnetization 

  free energy =  -0.143694391060E+04  energy without entropy=  -0.143695622536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0837
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6579: real time    3.6582
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7869: real time    3.8350

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9595028E-02  (-0.1020753E-01)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6257719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7488
  1.8237  1.8237  1.7916  1.7916  1.3045  1.3045  1.1865  1.0031  1.0031  0.9387
  0.9387  0.9456  0.9456  0.7516  0.7516  0.1919  0.1919  0.6117  0.4767  0.4767
  0.2973  0.2973  0.3781  0.3781  0.4172  0.4172  0.5395  0.5099  0.5099  0.4805
  0.4805  0.3369  0.3907  0.3907  0.4391  0.4391

  free energy =  -0.143695350563E+04  energy without entropy=  -0.143696614624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1001
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4802: real time    3.4805
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6112: real time    3.6754

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3993609E-03  (-0.5543153E-03)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6254969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  1.8742  1.8742  1.7365  1.7365  1.3729  1.3729  1.0387  1.0387  0.9619  0.9619
  1.0505  0.9614  0.9614  0.7425  0.7425  0.6872  0.1583  0.1969  0.5194  0.5194
  0.4635  0.4635  0.3803  0.3803  0.5357  0.4251  0.4251  0.5079  0.4494  0.4494
  0.2959  0.3088  0.3329  0.3867  0.3867  0.4424  0.4551

  free energy =  -0.143695390499E+04  energy without entropy=  -0.143696647703E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3944(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0752
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2318: real time    2.2330
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3075: real time    2.3359

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2915473E-04  (-0.5837969E-04)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6254969 magnetization 

  free energy =  -0.143695393414E+04  energy without entropy=  -0.143696647892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.91766-17015.69922-17309.65759     1.92089  -350.30327  -260.77578
  Hartree  2665.21252  2685.68877  2472.38227   -51.93005  -351.99180  -203.58941
  E(xc)   -3988.79710 -3991.91084 -3991.11080    -1.39912    -0.50001     0.01351
  Local    2110.53428  2039.51623  2540.90462    64.47764   704.32925   463.96503
  n-local -2665.98914 -2665.98914 -2665.98914     0.00000     0.00000     0.00000
  augment  1409.24001  1409.24001  1409.24001     0.00000     0.00000     0.00000
  Kinetic 10504.36307 10490.82347 10490.98688    -0.07602     1.01131     0.51554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98550   -23.96219   -28.87524    12.99334     2.54547     0.12888
  in kB     -13.48651   -17.02174   -20.51176     9.22993     1.80820     0.09155
  external pressure =      -17.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.62 kB
  Total+kin.     5.231       2.752      -3.127       8.104       4.629      -0.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.95393414 eV

  energy  without entropy=    -1436.96647892  energy(sigma->0) =    -1436.95811573
 
 d Force =-0.2152081E+00[-0.356E+00,-0.749E-01]  d Energy =-0.2155842E+00 0.376E-03
 d Force =-0.1018642E+02[-0.124E+02,-0.797E+01]  d Ewald  =-0.1018512E+02-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1359


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.953934  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.555247 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5463: real time    0.7704
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4631.77       4586.91

    ORTHCH:  cpu time    0.2617: real time    0.2618
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6022: real time   16.1444


--------------------------------------- Iteration   3945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.1132
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.7896: real time    3.7899
       DOS:  cpu time    0.0018: real time    0.0084
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9216: real time    4.0000

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2460401E+00  (-0.5477474E-02)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6303678 magnetization 

  free energy =  -0.143670786489E+04  energy without entropy=  -0.143672564654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.1242
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6448: real time    3.6451
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8639

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1005545E-01  (-0.1073696E-01)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6299110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7553
  1.9738  1.9738  1.7724  1.7724  1.4716  1.4716  1.1569  1.0645  1.0645  0.9617
  0.9617  0.8911  0.8911  0.7718  0.7718  0.6349  0.6349  0.6885  0.6885  0.2237
  0.2237  0.2256  0.5927  0.4350  0.4350  0.3656  0.3656  0.4299  0.4299  0.4730
  0.4730  0.3458  0.3458  0.3988  0.3988  0.4615  0.4336  0.4002  0.3812

  free energy =  -0.143671792034E+04  energy without entropy=  -0.143673570194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4807: real time    3.4809
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6113: real time    3.6428

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4802432E-03  (-0.6133136E-03)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6314518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7478
  1.9330  1.9330  1.9907  1.8964  1.2982  1.2982  1.0354  1.0354  0.9140  0.8548
  0.8548  0.7865  0.7865  0.6890  0.6890  0.4715  0.4715  0.5792  0.5792  0.2023
  0.5245  0.5245  0.3747  0.3747  0.2596  0.4390  0.4390  0.3062  0.3833  0.3833
  0.4190  0.3681  0.3681  0.3497  0.3596

  free energy =  -0.143671840058E+04  energy without entropy=  -0.143673627768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3945(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0714
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3456: real time    2.3459
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4097: real time    2.4452

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2485081E-04  (-0.7039936E-04)
 number of electron     896.0000404 magnetization 
 augmentation part      199.6314518 magnetization 

  free energy =  -0.143671842543E+04  energy without entropy=  -0.143673622498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.67099-17020.48352-17295.72424    -8.61008  -357.88803  -262.94005
  Hartree  2669.24643  2686.85430  2477.63724   -59.99810  -357.88050  -206.07996
  E(xc)   -3988.78396 -3991.81723 -3991.22965    -1.40669    -0.45628    -0.14049
  Local    2105.29919  2043.36496  2522.52576    82.71115   718.16082   469.13926
  n-local -2666.67387 -2666.67387 -2666.67387     0.00000     0.00000     0.00000
  augment  1409.18290  1409.18290  1409.18290     0.00000     0.00000     0.00000
  Kinetic 10504.99140 10490.99917 10491.59594     0.22702     0.85436    -0.00911
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.04037   -24.20475   -28.31739    12.92330     2.79038    -0.03035
  in kB     -13.52549   -17.19404   -20.11549     9.18017     1.98217    -0.02156
  external pressure =      -16.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.68 kB
  Total+kin.     5.262       2.477      -2.713       7.963       4.858      -1.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.71842543 eV

  energy  without entropy=    -1436.73622498  energy(sigma->0) =    -1436.72435862
 
 d Force =-0.2347577E+00[-0.374E+00,-0.952E-01]  d Energy =-0.2355087E+00 0.751E-03
 d Force =-0.1039686E+02[-0.126E+02,-0.817E+01]  d Ewald  =-0.1039553E+02-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.718425  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.319738 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5309: real time    0.6531
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4632.33       4585.36

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6894: real time   16.1308


--------------------------------------- Iteration   3946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0719
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8410: real time    3.8413
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9722: real time    4.0035

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2619615E+00  (-0.5668843E-02)
 number of electron     896.0000434 magnetization 
 augmentation part      199.6396892 magnetization 

  free energy =  -0.143645643908E+04  energy without entropy=  -0.143647918920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0711
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6607: real time    3.6610
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8264

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9900967E-02  (-0.1054091E-01)
 number of electron     896.0000434 magnetization 
 augmentation part      199.6373294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7449
  2.0343  2.0343  1.9089  1.9089  1.2375  1.2375  1.1244  1.0338  1.0338  0.7577
  0.7577  0.8303  0.8303  0.8405  0.8405  0.6015  0.6015  0.6373  0.4470  0.4470
  0.1894  0.3641  0.3641  0.4895  0.4895  0.2685  0.3291  0.3291  0.4815  0.4512
  0.4512  0.3169  0.3645  0.3645  0.3808  0.3808  0.4024

  free energy =  -0.143646634005E+04  energy without entropy=  -0.143648927857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0879
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3907: real time    3.3910
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5277: real time    3.5741

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4462273E-03  (-0.5751738E-03)
 number of electron     896.0000434 magnetization 
 augmentation part      199.6376300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7426
  2.0203  2.0203  1.9120  1.9120  1.2314  1.2314  1.1577  0.9756  0.9756  0.9118
  0.9118  0.9328  0.9328  0.7457  0.7457  0.5934  0.5934  0.5123  0.5123  0.5981
  0.1832  0.3560  0.3560  0.4657  0.4657  0.4734  0.4734  0.2775  0.2855  0.3384
  0.3384  0.4776  0.3574  0.3574  0.4240  0.4240  0.3872  0.3531

  free energy =  -0.143646678628E+04  energy without entropy=  -0.143648965371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3946(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0758
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3047: real time    2.3050
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3658: real time    2.4079

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4932279E-04  (-0.6375763E-04)
 number of electron     896.0000434 magnetization 
 augmentation part      199.6376300 magnetization 

  free energy =  -0.143646683560E+04  energy without entropy=  -0.143648972280E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.26123-17025.54449-17281.54304   -20.02502  -365.11420  -265.20166
  Hartree  2673.37404  2687.84226  2483.40600   -68.40060  -363.46770  -208.33587
  E(xc)   -3988.78322 -3991.72837 -3991.34791    -1.37580    -0.40893    -0.27505
  Local    2099.88698  2047.68880  2503.42412   102.17362   731.48070   473.94637
  n-local -2667.43788 -2667.43788 -2667.43788     0.00000     0.00000     0.00000
  augment  1409.12308  1409.12308  1409.12308     0.00000     0.00000     0.00000
  Kinetic 10505.65512 10491.33071 10492.26299     0.42164     0.68726    -0.41547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.07459   -24.35737   -27.74412    12.79385     3.17713    -0.28167
  in kB     -13.54979   -17.30246   -19.70826     9.08822     2.25690    -0.20009
  external pressure =      -16.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.76 kB
  Total+kin.     5.314       2.255      -2.281       7.796       5.161      -1.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46683560 eV

  energy  without entropy=    -1436.48972280  energy(sigma->0) =    -1436.47446467
 
 d Force =-0.2509209E+00[-0.390E+00,-0.112E+00]  d Energy =-0.2515898E+00 0.669E-03
 d Force =-0.1053120E+02[-0.128E+02,-0.830E+01]  d Ewald  =-0.1052989E+02-0.131E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.466836  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.068148 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5220: real time    0.5804
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4633.73       4585.50

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6094: real time   15.8845


--------------------------------------- Iteration   3947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0639
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7725: real time    3.7728
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9003: real time    3.9243

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2738959E+00  (-0.5365195E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6461325 magnetization 

  free energy =  -0.143619289035E+04  energy without entropy=  -0.143621937386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0685
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6491: real time    3.6495
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7858: real time    3.8126

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9673029E-02  (-0.1029962E-01)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6464962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7453
  1.8646  1.8646  2.0006  1.8949  1.4419  1.1151  1.1151  0.9954  0.9954  0.7088
  0.7088  0.7597  0.7597  0.7321  0.7058  0.7058  0.5783  0.5783  0.1985  0.3653
  0.3653  0.3212  0.3212  0.5009  0.5009  0.3299  0.3299  0.3614  0.3614  0.4341
  0.4341  0.4638  0.4638  0.3926  0.4155

  free energy =  -0.143620256338E+04  energy without entropy=  -0.143622906029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0710
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5154: real time    3.5158
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6450: real time    3.6808

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4390925E-03  (-0.5711033E-03)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6457465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7425
  1.9685  1.9685  1.8500  1.8500  1.4574  1.1034  1.1034  1.0210  1.0210  0.7551
  0.7551  0.7182  0.7182  0.7548  0.7548  0.7231  0.5785  0.5785  0.1977  0.3325
  0.3325  0.5171  0.5171  0.3666  0.3666  0.4431  0.4431  0.3570  0.3570  0.3372
  0.3372  0.3983  0.3983  0.4563  0.4563  0.4381

  free energy =  -0.143620300247E+04  energy without entropy=  -0.143622955812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3947(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0775
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2301: real time    2.2303
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3017: real time    2.3349

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3716844E-04  (-0.5958259E-04)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6457465 magnetization 

  free energy =  -0.143620303964E+04  energy without entropy=  -0.143622958690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5664: real time    0.5667
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.72187-17030.72989-17267.31134   -32.16166  -371.92046  -267.43933
  Hartree  2677.19469  2688.78215  2489.70726   -77.17270  -368.92874  -210.23264
  E(xc)   -3988.78734 -3991.64382 -3991.46052    -1.31159    -0.36411    -0.39071
  Local    2094.76701  2052.23425  2483.77483   122.73941   744.36052   478.14604
  n-local -2668.28395 -2668.28395 -2668.28395     0.00000     0.00000     0.00000
  augment  1409.07520  1409.07520  1409.07520     0.00000     0.00000     0.00000
  Kinetic 10506.31004 10491.81058 10492.99824     0.52318     0.52502    -0.67855
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.07770   -24.38694   -27.13174    12.61663     3.67223    -0.59519
  in kB     -13.55200   -17.32346   -19.27326     8.96233     2.60860    -0.42280
  external pressure =      -16.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.90 kB
  Total+kin.     5.392       2.115      -1.817       7.612       5.516      -2.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.20303964 eV

  energy  without entropy=    -1436.22958690  energy(sigma->0) =    -1436.21188873
 
 d Force =-0.2633157E+00[-0.401E+00,-0.125E+00]  d Energy =-0.2637960E+00 0.480E-03
 d Force =-0.1058733E+02[-0.128E+02,-0.835E+01]  d Ewald  =-0.1058608E+02-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.203040  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.804352 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5269: real time    0.6730
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4636.27       4585.36

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5861: real time   15.9311


--------------------------------------- Iteration   3948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0767
    SETDIJ:  cpu time    0.0251: real time    0.0258
     EDDAV:  cpu time    3.7266: real time    3.7271
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8532: real time    3.8934

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2808296E+00  (-0.4544890E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6543257 magnetization 

  free energy =  -0.143592217290E+04  energy without entropy=  -0.143594932546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0647
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6649: real time    3.6652
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8266

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8521699E-02  (-0.9189189E-02)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6521494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7405
  1.9997  1.9645  1.8259  1.8259  1.4780  1.1249  1.1249  1.1072  1.1072  0.8636
  0.8636  0.7752  0.7752  0.7493  0.7013  0.7013  0.6124  0.6124  0.5015  0.5015
  0.1976  0.3592  0.3592  0.5029  0.5029  0.2608  0.3312  0.3312  0.4838  0.4838
  0.3960  0.3960  0.3763  0.3763  0.4435  0.3547  0.3840  0.3840

  free energy =  -0.143593069460E+04  energy without entropy=  -0.143595794579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0775
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4066: real time    3.4069
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0087: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5350: real time    3.5789

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3627173E-03  (-0.5022585E-03)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6525586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7437
  2.0019  1.8950  1.8950  1.7845  1.4511  1.2154  1.2154  1.1558  1.1558  0.8594
  0.8594  0.7745  0.7745  0.7278  0.7278  0.7425  0.6924  0.6924  0.5270  0.5270
  0.3466  0.3466  0.1982  0.5215  0.5215  0.2744  0.3351  0.3351  0.4638  0.4638
  0.4153  0.4153  0.3408  0.4218  0.3723  0.3982  0.3982  0.3811  0.3811

  free energy =  -0.143593105732E+04  energy without entropy=  -0.143595842281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3948(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0733
    SETDIJ:  cpu time    0.0246: real time    0.0256
     EDDAV:  cpu time    2.2290: real time    2.2292
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3050: real time    2.3301

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3403729E-04  (-0.5530241E-04)
 number of electron     896.0000276 magnetization 
 augmentation part      199.6525586 magnetization 

  free energy =  -0.143593109136E+04  energy without entropy=  -0.143595841855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.09229-17035.88943-17253.21696   -44.85189  -378.25445  -269.52359
  Hartree  2680.86783  2689.49598  2495.79194   -86.19363  -373.98465  -211.81160
  E(xc)   -3988.80325 -3991.57966 -3991.57765    -1.20699    -0.31667    -0.47671
  Local    2089.72566  2056.91460  2464.38210   144.17197   756.44690   481.67844
  n-local -2669.14609 -2669.14609 -2669.14609     0.00000     0.00000     0.00000
  augment  1409.00269  1409.00269  1409.00269     0.00000     0.00000     0.00000
  Kinetic 10506.90491 10492.38530 10493.75826     0.48222     0.33965    -0.83364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.17201   -24.44809   -26.63719    12.40169     4.23078    -0.96709
  in kB     -13.61899   -17.36690   -18.92195     8.80964     3.00537    -0.68698
  external pressure =      -16.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.97 kB
  Total+kin.     5.410       1.949      -1.435       7.418       5.894      -2.532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93109136 eV

  energy  without entropy=    -1435.95841855  energy(sigma->0) =    -1435.94020042
 
 d Force =-0.2716110E+00[-0.409E+00,-0.135E+00]  d Energy =-0.2719483E+00 0.337E-03
 d Force =-0.1056520E+02[-0.128E+02,-0.832E+01]  d Ewald  =-0.1056410E+02-0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.931091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.532404 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5234: real time    0.5927
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4641.05       4587.19

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4181: real time   15.7120


--------------------------------------- Iteration   3949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0681
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7842: real time    3.7845
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9142: real time    3.9415

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2865150E+00  (-0.5381568E-02)
 number of electron     896.0000223 magnetization 
 augmentation part      199.6583433 magnetization 

  free energy =  -0.143564454235E+04  energy without entropy=  -0.143566872874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0854
    SETDIJ:  cpu time    0.0254: real time    0.0374
     EDDAV:  cpu time    3.6480: real time    3.6484
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8398

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9539590E-02  (-0.1017025E-01)
 number of electron     896.0000223 magnetization 
 augmentation part      199.6589640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  1.9548  1.9248  1.9248  1.7045  1.7045  1.2867  1.2867  1.0449  1.0449  0.8639
  0.8639  0.8297  0.7148  0.7148  0.6029  0.6029  0.5442  0.5442  0.2027  0.3278
  0.3278  0.5318  0.5318  0.4181  0.4181  0.4678  0.4678  0.4623  0.3468  0.3468
  0.3525  0.4036  0.3716  0.3716  0.3897  0.3897

  free energy =  -0.143565408194E+04  energy without entropy=  -0.143567834281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0717
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4787: real time    3.4790
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6153: real time    3.6448

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4409387E-03  (-0.5705195E-03)
 number of electron     896.0000223 magnetization 
 augmentation part      199.6589891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  1.9941  1.9237  1.9237  1.7186  1.7186  1.3255  1.1921  1.1196  1.1196  0.8963
  0.8963  0.8656  0.7685  0.7685  0.5583  0.5583  0.5985  0.5985  0.2083  0.3230
  0.3230  0.5328  0.5328  0.4300  0.4300  0.4791  0.4791  0.3321  0.3321  0.4707
  0.3483  0.3483  0.4111  0.3982  0.3982  0.3729  0.3729

  free energy =  -0.143565452287E+04  energy without entropy=  -0.143567874248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3949(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0857
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2842: real time    2.2845
       DOS:  cpu time    0.0021: real time    0.5820
    --------------------------------------------
      LOOP:  cpu time    2.3484: real time    2.9908

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2910418E-04  (-0.6475488E-04)
 number of electron     896.0000223 magnetization 
 augmentation part      199.6589891 magnetization 

  free energy =  -0.143565455198E+04  energy without entropy=  -0.143567882775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.42122-17040.88067-17239.43686   -57.92554  -384.07415  -271.32093
  Hartree  2684.36123  2690.42077  2501.87925   -95.54121  -378.67697  -212.95945
  E(xc)   -3988.82991 -3991.52880 -3991.69586    -1.07035    -0.26494    -0.53298
  Local    2084.90017  2061.23687  2445.21713   166.35646   767.72588   484.31454
  n-local -2669.98187 -2669.98187 -2669.98187     0.00000     0.00000     0.00000
  augment  1408.91000  1408.91000  1408.91000     0.00000     0.00000     0.00000
  Kinetic 10507.42452 10492.97917 10494.57101     0.32298     0.12036    -0.88608
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.26855   -24.47600   -26.16867    12.14235     4.83019    -1.38489
  in kB     -13.68757   -17.38673   -18.58913     8.62542     3.43116    -0.98377
  external pressure =      -16.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.05 kB
  Total+kin.     5.429       1.809      -1.073       7.210       6.283      -2.999


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.65455198 eV

  energy  without entropy=    -1435.67882775  energy(sigma->0) =    -1435.66264390
 
 d Force =-0.2761647E+00[-0.412E+00,-0.140E+00]  d Energy =-0.2765394E+00 0.375E-03
 d Force =-0.1046111E+02[-0.127E+02,-0.821E+01]  d Ewald  =-0.1046018E+02-0.930E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.654552  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.255865 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5405: real time    0.6710
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4645.41       4585.92

    ORTHCH:  cpu time    0.2567: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.6402: real time   17.3688


--------------------------------------- Iteration   3950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1084
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.8095: real time    3.8098
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9377: real time    4.0089

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2890090E+00  (-0.7273441E-02)
 number of electron     896.0000127 magnetization 
 augmentation part      199.6667231 magnetization 

  free energy =  -0.143536551391E+04  energy without entropy=  -0.143538221476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1120
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5889: real time    3.5892
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7188: real time    3.7950

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1066068E-01  (-0.1134573E-01)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6684306 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  1.9875  1.9875  2.0085  1.7263  1.7263  1.2980  1.2980  1.1126  1.1126  0.9617
  0.9617  0.9761  0.8390  0.8390  0.6626  0.6626  0.5417  0.5417  0.3274  0.3274
  0.2135  0.5051  0.5051  0.5536  0.5150  0.5150  0.4579  0.4579  0.2704  0.3433
  0.3433  0.3943  0.3943  0.3357  0.3856  0.3856  0.3778  0.4124  0.4213

  free energy =  -0.143537617458E+04  energy without entropy=  -0.143539332695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0728
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4761: real time    3.4764
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6134: real time    3.6433

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5113435E-03  (-0.6555407E-03)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6675980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.0198  2.0198  1.9834  1.6434  1.6434  1.2958  1.2958  1.0273  0.9893  0.9893
  0.8955  0.8955  0.7205  0.6111  0.6111  0.6135  0.5306  0.5306  0.3209  0.3209
  0.4253  0.4253  0.4662  0.4662  0.4062  0.4062  0.2555  0.2950  0.2950  0.3629
  0.3629  0.3754  0.3754  0.4348  0.4191

  free energy =  -0.143537668593E+04  energy without entropy=  -0.143539361508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3950(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0718
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3247: real time    2.3249
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3992: real time    2.4245

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4908269E-04  (-0.7881599E-04)
 number of electron     896.0000126 magnetization 
 augmentation part      199.6675980 magnetization 

  free energy =  -0.143537673501E+04  energy without entropy=  -0.143539375367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5536: real time    0.5538
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17068.76518-17045.57181-17226.12898   -71.21624  -389.34991  -272.69651
  Hartree  2687.44813  2691.46505  2508.55363  -104.89641  -382.77974  -213.55630
  E(xc)   -3988.86610 -3991.48759 -3991.79578    -0.90600    -0.20179    -0.55629
  Local    2080.62818  2065.22567  2425.93567   188.78697   777.91996   485.85056
  n-local -2670.80339 -2670.80339 -2670.80339     0.00000     0.00000     0.00000
  augment  1408.82715  1408.82715  1408.82715     0.00000     0.00000     0.00000
  Kinetic 10507.92357 10493.59859 10495.41141     0.05049    -0.15380    -0.84831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.23912   -24.37781   -25.63177    11.81882     5.43472    -1.80686
  in kB     -13.66667   -17.31698   -18.20774     8.39559     3.86060    -1.28352
  external pressure =      -16.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.21 kB
  Total+kin.     5.538       1.764      -0.668       6.972       6.661      -3.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.37673501 eV

  energy  without entropy=    -1435.39375367  energy(sigma->0) =    -1435.38240790
 
 d Force =-0.2774043E+00[-0.413E+00,-0.142E+00]  d Energy =-0.2778170E+00 0.413E-03
 d Force =-0.1027347E+02[-0.125E+02,-0.802E+01]  d Ewald  =-0.1027278E+02-0.686E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.376735  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.978048 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5451: real time    0.6198
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4645.12       4585.92

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6396: real time   16.0012


--------------------------------------- Iteration   3951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.1564
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8321: real time    3.8339
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9648: real time    4.0801

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2886169E+00  (-0.9080156E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.6748635 magnetization 

  free energy =  -0.143508806904E+04  energy without entropy=  -0.143509382088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0863
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6573: real time    3.6576
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8102: real time    3.8383

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1206427E-01  (-0.1279418E-01)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6732814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.0609  2.0609  1.9644  1.6500  1.6500  1.3773  1.3773  1.0653  0.9793  0.9793
  0.9270  0.9270  0.6807  0.6807  0.7202  0.5773  0.5773  0.6544  0.3003  0.3003
  0.4623  0.4623  0.4154  0.4154  0.4868  0.4868  0.5081  0.2702  0.3209  0.3209
  0.3063  0.3702  0.3702  0.3819  0.3819  0.4295  0.4362

  free energy =  -0.143510013331E+04  energy without entropy=  -0.143510581288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4497: real time    3.4500
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5797: real time    3.6144

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5713737E-03  (-0.7401395E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6732290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  2.0433  2.0433  1.9873  1.6588  1.6588  1.3666  1.3666  1.0818  1.0089  1.0089
  0.9247  0.9247  0.7755  0.7755  0.7414  0.5903  0.5903  0.6450  0.3030  0.3030
  0.5273  0.5273  0.4639  0.4639  0.4130  0.4130  0.3394  0.3394  0.2712  0.4832
  0.3931  0.3931  0.3230  0.3324  0.3637  0.3637  0.4334  0.4198

  free energy =  -0.143510070469E+04  energy without entropy=  -0.143510650796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3951(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0738
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4173: real time    2.4176
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4918: real time    2.5206

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4575949E-04  (-0.8839666E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.6732290 magnetization 

  free energy =  -0.143510075045E+04  energy without entropy=  -0.143510638769E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2009: real time    0.2010
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17067.18927-17049.84667-17213.43033   -84.56516  -394.06558  -273.52035
  Hartree  2689.92359  2692.20185  2515.48134  -114.21527  -386.22010  -213.56846
  E(xc)   -3988.91967 -3991.46766 -3991.88799    -0.71702    -0.12713    -0.54728
  Local    2077.05389  2069.05790  2406.83714   211.27007   786.91398   486.12824
  n-local -2671.57848 -2671.57848 -2671.57848     0.00000     0.00000     0.00000
  augment  1408.72154  1408.72154  1408.72154     0.00000     0.00000     0.00000
  Kinetic 10508.40185 10494.18398 10496.26460    -0.29845    -0.47476    -0.71350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.21802   -24.35901   -25.22366    11.47417     6.02641    -2.22135
  in kB     -13.65168   -17.30362   -17.91783     8.15077     4.28091    -1.57795
  external pressure =      -16.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.32 kB
  Total+kin.     5.642       1.671      -0.360       6.735       7.020      -3.827


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.10075045 eV

  energy  without entropy=    -1435.10638769  energy(sigma->0) =    -1435.10262953
 
 d Force =-0.2754783E+00[-0.410E+00,-0.141E+00]  d Energy =-0.2759846E+00 0.506E-03
 d Force =-0.9999610E+01[-0.122E+02,-0.775E+01]  d Ewald  =-0.9999218E+01-0.392E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.100750  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.702063 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5360: real time    0.6010
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4643.72       4584.66

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.8091: real time   16.1563


--------------------------------------- Iteration   3952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8242: real time    3.8246
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9515: real time    3.9796

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2818431E+00  (-0.7398487E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6797704 magnetization 

  free energy =  -0.143481886159E+04  energy without entropy=  -0.143480991068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.0865
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6137: real time    3.6140
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7643: real time    3.7937

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1028436E-01  (-0.1097720E-01)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6799687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.2531  2.0663  2.0663  1.4335  1.3751  1.3751  1.1471  1.1471  0.9723  0.9723
  1.0169  0.7933  0.6671  0.6671  0.6328  0.6328  0.5604  0.5604  0.2984  0.2984
  0.2487  0.4195  0.4195  0.4988  0.4988  0.3606  0.3606  0.3624  0.3624  0.4249
  0.4249  0.3552  0.3552  0.3877  0.3877

  free energy =  -0.143482914595E+04  energy without entropy=  -0.143482058647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0700
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4616: real time    3.4619
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5904: real time    3.6253

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4927679E-03  (-0.6574919E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6797216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7630
  2.2243  2.0831  2.0831  1.4398  1.3889  1.3889  1.1275  1.1275  1.0637  1.0637
  0.9394  0.9394  0.6728  0.6728  0.6257  0.6257  0.5482  0.5482  0.2974  0.2974
  0.5648  0.4295  0.4295  0.4545  0.4545  0.2536  0.3738  0.3738  0.3361  0.3361
  0.3409  0.3409  0.4243  0.4011  0.4011  0.3952

  free energy =  -0.143482963872E+04  energy without entropy=  -0.143482099236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3952(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0644
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    2.3404: real time    2.3407
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4109: real time    2.4331

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4725718E-04  (-0.7737662E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.6797216 magnetization 

  free energy =  -0.143482968598E+04  energy without entropy=  -0.143482116107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0637: real time    0.0645
    FORHAR:  cpu time    0.0400: real time    0.0444
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.76665-17053.61161-17201.45235   -97.82248  -398.21530  -273.67243
  Hartree  2692.15089  2693.16490  2521.92650  -123.38568  -389.04533  -213.14405
  E(xc)   -3988.99526 -3991.47096 -3991.96767    -0.51128    -0.04202    -0.50459
  Local    2073.91306  2072.17835  2388.84201   233.47993   794.71488   485.20648
  n-local -2672.27091 -2672.27091 -2672.27091     0.00000     0.00000     0.00000
  augment  1408.61221  1408.61221  1408.61221     0.00000     0.00000     0.00000
  Kinetic 10508.86533 10494.67191 10497.06229    -0.66105    -0.84615    -0.49840
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12280   -24.35758   -24.87940    11.09945     6.56609    -2.61299
  in kB     -13.58404   -17.30261   -17.67329     7.88458     4.66428    -1.85616
  external pressure =      -16.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.42 kB
  Total+kin.     5.796       1.578      -0.105       6.492       7.337      -4.166


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.82968598 eV

  energy  without entropy=    -1434.82116107  energy(sigma->0) =    -1434.82684434
 
 d Force =-0.2705459E+00[-0.404E+00,-0.137E+00]  d Energy =-0.2710645E+00 0.519E-03
 d Force =-0.9635921E+01[-0.119E+02,-0.739E+01]  d Ewald  =-0.9635818E+01-0.103E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1290


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0089

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.829686  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.430999 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5294: real time    0.6636
    FEWALD:  cpu time    0.0089: real time    0.0092

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4642.31       4586.20

    ORTHCH:  cpu time    0.2600: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6729: real time   16.0197


--------------------------------------- Iteration   3953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0638
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    3.7914: real time    3.7917
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9190: real time    3.9463

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2740112E+00  (-0.6552582E-02)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6852800 magnetization 

  free energy =  -0.143455562752E+04  energy without entropy=  -0.143453126824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6456: real time    3.6459
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8083

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9569933E-02  (-0.1029439E-01)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6861857 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  2.2752  2.0487  2.0487  1.4288  1.4288  1.3992  1.1822  1.1822  1.0457  1.0457
  1.0433  1.0433  0.7573  0.7573  0.6422  0.6422  0.6189  0.6189  0.5748  0.5748
  0.4265  0.4265  0.5010  0.5010  0.2686  0.2686  0.2654  0.3711  0.3711  0.3247
  0.3247  0.3303  0.3303  0.3870  0.3870  0.3890  0.4165  0.4165

  free energy =  -0.143456519745E+04  energy without entropy=  -0.143454102410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.3686: real time    3.3690
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5081: real time    3.5320

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4549238E-03  (-0.5815454E-03)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6868234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.2754  2.0519  2.0519  1.4657  1.4657  1.3983  1.2267  1.2267  1.0317  1.0317
  1.0218  1.0218  0.8015  0.8015  0.7217  0.7217  0.6020  0.6020  0.6219  0.6219
  0.4322  0.4322  0.5175  0.2604  0.2604  0.4471  0.4471  0.3461  0.3461  0.4728
  0.2655  0.3856  0.3856  0.3366  0.3366  0.3078  0.3528  0.3889  0.4094

  free energy =  -0.143456565237E+04  energy without entropy=  -0.143454119826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3953(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0632
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3237: real time    2.3239
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3873: real time    2.4152

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5109119E-04  (-0.6986617E-04)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6868234 magnetization 

  free energy =  -0.143456570346E+04  energy without entropy=  -0.143454132619E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.57573-17056.79491-17190.28095  -110.84831  -401.80628  -273.04699
  Hartree  2693.66859  2694.31265  2528.60927  -132.37819  -391.27883  -211.98008
  E(xc)   -3989.08789 -3991.48135 -3992.01533    -0.29799     0.05659    -0.43299
  Local    2071.78040  2074.57064  2371.37902   255.20869   801.34521   482.71417
  n-local -2672.90540 -2672.90540 -2672.90540     0.00000     0.00000     0.00000
  augment  1408.52799  1408.52799  1408.52799     0.00000     0.00000     0.00000
  Kinetic 10509.40434 10495.07818 10497.82557    -0.99059    -1.25018    -0.19940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.81917   -24.32367   -24.49130    10.69361     7.06651    -2.94528
  in kB     -13.36835   -17.27852   -17.39760     7.59630     5.01975    -2.09221
  external pressure =      -16.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.60 kB
  Total+kin.     6.094       1.523       0.171       6.241       7.626      -4.425


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.56570346 eV

  energy  without entropy=    -1434.54132619  energy(sigma->0) =    -1434.55757771
 
 d Force =-0.2634606E+00[-0.396E+00,-0.131E+00]  d Energy =-0.2639825E+00 0.522E-03
 d Force =-0.9178425E+01[-0.114E+02,-0.694E+01]  d Ewald  =-0.9178657E+01 0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.565703  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.167016 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5232: real time    0.5900
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4643.72       4583.67

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5422: real time   15.7984


--------------------------------------- Iteration   3954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0620
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7965: real time    3.7969
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9280: real time    3.9492

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2649917E+00  (-0.6798224E-02)
 number of electron     895.9999692 magnetization 
 augmentation part      199.6949112 magnetization 

  free energy =  -0.143430066068E+04  energy without entropy=  -0.143425986289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6185: real time    3.6189
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7482: real time    3.7797

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9164711E-02  (-0.9859816E-02)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6928085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.2200  2.0912  2.0912  1.5935  1.5935  1.2008  1.2008  1.0880  0.9312  0.9312
  0.9775  0.9775  0.7567  0.7567  0.6817  0.6817  0.3293  0.3293  0.5394  0.5394
  0.5626  0.5626  0.4505  0.4505  0.2552  0.2718  0.3232  0.3232  0.4362  0.4362
  0.3741  0.3741  0.3920  0.3287  0.3549  0.3425

  free energy =  -0.143430982539E+04  energy without entropy=  -0.143426936668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4198: real time    3.4202
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5587: real time    3.5775

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4820180E-03  (-0.5709175E-03)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6926697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  2.2280  2.0901  2.0901  1.6167  1.5325  1.2723  1.2723  1.0665  1.0113  1.0113
  0.9319  0.9319  0.7153  0.7153  0.7517  0.7517  0.5044  0.5044  0.5284  0.5284
  0.3253  0.3253  0.5253  0.5253  0.4919  0.2496  0.4261  0.4261  0.2738  0.3202
  0.3202  0.4346  0.3553  0.3553  0.3647  0.3479  0.3479

  free energy =  -0.143431030741E+04  energy without entropy=  -0.143426969421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3954(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0713
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2832: real time    2.2834
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3469: real time    2.3820

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4660625E-04  (-0.6943413E-04)
 number of electron     895.9999691 magnetization 
 augmentation part      199.6926697 magnetization 

  free energy =  -0.143431035401E+04  energy without entropy=  -0.143426983026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5554: real time    0.5558
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.70041-17059.35387-17179.97219  -123.51524  -404.85523  -271.55615
  Hartree  2694.41378  2695.65861  2535.40227  -140.99202  -392.67347  -210.08097
  E(xc)   -3989.21136 -3991.51211 -3992.04466    -0.07945     0.16651    -0.33282
  Local    2070.75960  2076.13640  2354.59595   276.10881   806.47604   478.57255
  n-local -2673.42987 -2673.42987 -2673.42987     0.00000     0.00000     0.00000
  augment  1408.42292  1408.42292  1408.42292     0.00000     0.00000     0.00000
  Kinetic 10509.99744 10495.35151 10498.50296    -1.24350    -1.65611     0.16184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.37938   -24.35790   -24.15411    10.27860     7.45774    -3.23555
  in kB     -13.05594   -17.30283   -17.15807     7.30149     5.29766    -2.29840
  external pressure =      -15.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.77 kB
  Total+kin.     6.483       1.436       0.403       5.998       7.843      -4.617


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.31035401 eV

  energy  without entropy=    -1434.26983026  energy(sigma->0) =    -1434.29684609
 
 d Force =-0.2547984E+00[-0.387E+00,-0.122E+00]  d Energy =-0.2553495E+00 0.551E-03
 d Force =-0.8624418E+01[-0.109E+02,-0.639E+01]  d Ewald  =-0.8624964E+01 0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.310354  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.911667 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5385: real time    0.6446
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4645.27       4581.70

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5379: real time   15.8347


--------------------------------------- Iteration   3955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8456: real time    3.8460
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9758: real time    4.0039

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2557915E+00  (-0.7481003E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6982399 magnetization 

  free energy =  -0.143405451588E+04  energy without entropy=  -0.143399785363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0693
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6137: real time    3.6141
       DOS:  cpu time    0.0022: real time    0.4177
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7467: real time    4.1952

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9264335E-02  (-0.9995549E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6975868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.3185  2.0797  2.0797  1.5379  1.5379  1.2506  1.2506  1.1228  1.1228  1.0755
  0.9371  0.9371  0.8059  0.8059  0.7913  0.7913  0.5775  0.5775  0.6275  0.6275
  0.3067  0.3067  0.4607  0.4607  0.4785  0.4785  0.4570  0.4570  0.2566  0.3229
  0.3229  0.3560  0.3560  0.2848  0.4369  0.4081  0.3118  0.3599  0.3432

  free energy =  -0.143406378022E+04  energy without entropy=  -0.143400747461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.5389
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4569: real time    3.4573
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5897: real time    4.0911

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4605584E-03  (-0.5763312E-03)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6988771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.2274  2.0138  1.9604  1.9604  1.5063  1.5063  1.1312  1.1312  0.8774  0.8774
  0.9073  0.9073  0.7154  0.7154  0.6655  0.6655  0.6063  0.4814  0.4814  0.2345
  0.3373  0.3373  0.4850  0.4850  0.4194  0.4194  0.3312  0.3312  0.4307  0.4307
  0.3002  0.3546  0.3546  0.3365  0.3899

  free energy =  -0.143406424078E+04  energy without entropy=  -0.143400782410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3955(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0689
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2132: real time    2.2135
       DOS:  cpu time    0.0022: real time    0.0653
    --------------------------------------------
      LOOP:  cpu time    2.2782: real time    2.3739

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3923484E-04  (-0.6863723E-04)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6988771 magnetization 

  free energy =  -0.143406428001E+04  energy without entropy=  -0.143400792813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5564: real time    0.5566
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.22705-17061.27215-17170.55365  -135.70734  -407.38537  -269.13282
  Hartree  2694.44506  2696.77946  2541.93104  -149.14526  -393.25914  -207.51977
  E(xc)   -3989.35275 -3991.55420 -3992.04257     0.14032     0.28602    -0.21218
  Local    2070.85593  2077.24860  2338.86611   295.97292   810.15315   472.77885
  n-local -2673.85373 -2673.85373 -2673.85373     0.00000     0.00000     0.00000
  augment  1408.33914  1408.33914  1408.33914     0.00000     0.00000     0.00000
  Kinetic 10510.69064 10495.54895 10499.14216    -1.38870    -2.03270     0.60184
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.73423   -24.39541   -23.80300     9.87194     7.76197    -3.48407
  in kB     -12.59766   -17.32948   -16.90865     7.01262     5.51378    -2.47494
  external pressure =      -15.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.00 kB
  Total+kin.     7.010       1.364       0.636       5.776       8.005      -4.743


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.06428001 eV

  energy  without entropy=    -1434.00792813  energy(sigma->0) =    -1434.04549605
 
 d Force =-0.2453532E+00[-0.378E+00,-0.113E+00]  d Energy =-0.2460740E+00 0.721E-03
 d Force =-0.7972893E+01[-0.102E+02,-0.575E+01]  d Ewald  =-0.7973735E+01 0.842E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0876: real time    0.2022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.064280  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.665593 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5488: real time    0.7865
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4642.45       4580.30

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5859: real time   18.5061


--------------------------------------- Iteration   3956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0695
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7956: real time    3.7959
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9234: real time    3.9555

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2461361E+00  (-0.6471709E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7047672 magnetization 

  free energy =  -0.143381810463E+04  energy without entropy=  -0.143374654003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0875
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6347: real time    3.6351
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8157

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8870725E-02  (-0.9584080E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7016998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.2447  2.0490  1.9977  1.9977  1.5162  1.5162  1.1643  1.0136  1.0136  0.8878
  0.8878  0.8066  0.8066  0.8824  0.7645  0.7645  0.5748  0.5748  0.6018  0.4623
  0.4623  0.3496  0.3496  0.4763  0.4763  0.5058  0.2487  0.2870  0.2870  0.3124
  0.3124  0.3622  0.3622  0.4200  0.4200  0.3877  0.4128

  free energy =  -0.143382697536E+04  energy without entropy=  -0.143375579991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0738
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4581: real time    3.4584
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5883: real time    3.6268

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4261697E-03  (-0.5862143E-03)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7036301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.2468  2.0511  1.9852  1.9852  1.5895  1.5895  1.1519  0.9981  0.9981  0.9277
  0.9277  0.8320  0.8320  0.8973  0.7938  0.7938  0.5675  0.5675  0.3415  0.3415
  0.2141  0.4518  0.4518  0.5384  0.5384  0.5002  0.5002  0.4049  0.4049  0.2750
  0.2750  0.3531  0.3531  0.3303  0.4178  0.4178  0.3959  0.4132

  free energy =  -0.143382740153E+04  energy without entropy=  -0.143375606158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3956(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0687
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3730: real time    2.3733
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4441: real time    2.4692

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5168680E-04  (-0.7241366E-04)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7036301 magnetization 

  free energy =  -0.143382745321E+04  energy without entropy=  -0.143375622778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.23942-17062.56514-17162.02545  -147.31968  -409.42423  -265.73222
  Hartree  2694.07621  2697.72398  2548.42980  -157.02494  -393.29488  -204.10529
  E(xc)   -3989.51566 -3991.61402 -3992.01703     0.35878     0.41240    -0.07202
  Local    2071.87493  2077.96504  2324.04350   314.90103   812.61182   465.10612
  n-local -2674.16332 -2674.16332 -2674.16332     0.00000     0.00000     0.00000
  augment  1408.26633  1408.26633  1408.26633     0.00000     0.00000     0.00000
  Kinetic 10511.41760 10495.62951 10499.69570    -1.41582    -2.32619     1.11102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.91480   -24.38909   -23.40195     9.49937     7.97892    -3.69239
  in kB     -12.01557   -17.32499   -16.62377     6.74795     5.66789    -2.62292
  external pressure =      -15.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.30 kB
  Total+kin.     7.650       1.342       0.896       5.594       8.117      -4.807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.82745321 eV

  energy  without entropy=    -1433.75622778  energy(sigma->0) =    -1433.80371140
 
 d Force =-0.2362707E+00[-0.369E+00,-0.103E+00]  d Energy =-0.2368268E+00 0.556E-03
 d Force =-0.7221607E+01[-0.943E+01,-0.501E+01]  d Ewald  =-0.7222728E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.827453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.428766 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5374: real time    0.6124
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4640.48       4577.91

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6978: real time   15.9748


--------------------------------------- Iteration   3957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8059: real time    3.8062
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9361: real time    3.9638

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2369610E+00  (-0.6007982E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.7090910 magnetization 

  free energy =  -0.143359044049E+04  energy without entropy=  -0.143350570163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0690
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6632: real time    3.6636
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8025: real time    3.8278

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8744834E-02  (-0.9482396E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.7072456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.2491  1.8004  1.8004  1.7410  1.5994  1.1948  1.1044  1.0573  1.0573  0.9187
  0.9187  0.8177  0.8177  0.7369  0.7369  0.5515  0.5515  0.5298  0.5298  0.1993
  0.3641  0.3641  0.5649  0.4926  0.4926  0.4402  0.4402  0.3029  0.3029  0.4035
  0.4035  0.4569  0.3386  0.3573  0.4190

  free energy =  -0.143359918533E+04  energy without entropy=  -0.143351443909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4494: real time    3.4497
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5804: real time    3.6141

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4077610E-03  (-0.6010573E-03)
 number of electron     896.0000211 magnetization 
 augmentation part      199.7085819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.2272  1.7967  1.7967  1.7425  1.5964  1.1042  1.1042  1.1901  1.1045  0.9408
  0.9408  0.9459  0.9459  0.7168  0.7168  0.5456  0.5456  0.1993  0.3741  0.3741
  0.6115  0.5069  0.5069  0.5538  0.2947  0.2947  0.4771  0.4771  0.3703  0.3703
  0.4466  0.4466  0.3899  0.3899  0.4385  0.3628

  free energy =  -0.143359959309E+04  energy without entropy=  -0.143351482424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3957(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0796
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3818: real time    2.3821
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4464: real time    2.4902

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1651057E-04  (-0.8383357E-04)
 number of electron     896.0000211 magnetization 
 augmentation part      199.7085819 magnetization 

  free energy =  -0.143359960960E+04  energy without entropy=  -0.143351480425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.81908-17063.27716-17154.36119  -158.25829  -411.00356  -261.33219
  Hartree  2692.75553  2699.11227  2554.54623  -164.47593  -392.56951  -200.01282
  E(xc)   -3989.71189 -3991.69993 -3991.97472     0.57491     0.54193     0.08749
  Local    2074.43484  2077.60439  2310.44279   332.61000   813.65444   455.72762
  n-local -2674.40365 -2674.40365 -2674.40365     0.00000     0.00000     0.00000
  augment  1408.18761  1408.18761  1408.18761     0.00000     0.00000     0.00000
  Kinetic 10512.20149 10495.63435 10500.18180    -1.33728    -2.52501     1.67563
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.98662   -24.47360   -23.01261     9.11340     8.09829    -3.85427
  in kB     -11.35623   -17.38502   -16.34719     6.47378     5.75269    -2.73791
  external pressure =      -15.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.59 kB
  Total+kin.     8.355       1.273       1.142       5.418       8.174      -4.808


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.59960960 eV

  energy  without entropy=    -1433.51480425  energy(sigma->0) =    -1433.57134115
 
 d Force =-0.2276494E+00[-0.361E+00,-0.946E-01]  d Energy =-0.2278436E+00 0.194E-03
 d Force =-0.6371263E+01[-0.857E+01,-0.418E+01]  d Ewald  =-0.6372610E+01 0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.599610  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.200922 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5452: real time    0.6270
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4641.47       4578.61

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7255: real time   16.0201


--------------------------------------- Iteration   3958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0672
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8392: real time    3.8395
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9688: real time    3.9970

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.2298813E+00  (-0.6088564E-02)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7139035 magnetization 

  free energy =  -0.143336971177E+04  energy without entropy=  -0.143327249536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0817
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6443: real time    3.6446
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7903: real time    3.8226

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9463447E-02  (-0.1022348E-01)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7109649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.1744  2.0100  1.6299  1.6299  1.5465  1.5465  1.4807  1.3088  0.9887  0.9887
  0.8940  0.8729  0.8729  0.7853  0.7853  0.6997  0.5550  0.5550  0.5824  0.5824
  0.5465  0.5465  0.4042  0.4042  0.2469  0.2469  0.4352  0.4352  0.3627  0.3627
  0.3014  0.4734  0.3976  0.3976  0.3318  0.4429  0.3794  0.4085

  free energy =  -0.143337917522E+04  energy without entropy=  -0.143328282860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0731
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5074: real time    3.5077
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6528: real time    3.6758

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3559124E-03  (-0.6726625E-03)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7120843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.2358  1.9805  1.6709  1.6709  1.5038  1.5038  1.5125  1.3095  1.0236  1.0236
  0.9149  0.8462  0.8462  0.7807  0.7807  0.7422  0.5589  0.5589  0.6223  0.6223
  0.5593  0.5593  0.2081  0.4026  0.4026  0.2816  0.2816  0.3468  0.3468  0.4876
  0.4876  0.4314  0.4314  0.3753  0.3753  0.3656  0.4098  0.3919  0.3919

  free energy =  -0.143337953113E+04  energy without entropy=  -0.143328259551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3958(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0657
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4756: real time    2.4759
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5398: real time    2.5697

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1612896E-04  (-0.8879849E-04)
 number of electron     896.0000251 magnetization 
 augmentation part      199.7120843 magnetization 

  free energy =  -0.143337954726E+04  energy without entropy=  -0.143328298398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5593: real time    0.5596
    STRESS:  cpu time    0.2105: real time    0.2105
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.04061-17063.47600-17147.51170  -168.44040  -412.15483  -255.93507
  Hartree  2690.02576  2700.88345  2560.98460  -171.09127  -390.88051  -195.13770
  E(xc)   -3989.94148 -3991.81328 -3991.91204     0.79239     0.67814     0.26360
  Local    2079.05822  2076.26502  2297.30396   348.64599   813.05255   444.57107
  n-local -2674.61180 -2674.61180 -2674.61180     0.00000     0.00000     0.00000
  augment  1408.09960  1408.09960  1408.09960     0.00000     0.00000     0.00000
  Kinetic 10513.09661 10495.65281 10500.63540    -1.19945    -2.62383     2.30652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.94516   -24.63168   -22.64346     8.70727     8.07152    -3.93158
  in kB     -10.61642   -17.49731   -16.08497     6.18528     5.73367    -2.79283
  external pressure =      -14.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      3.89 kB
  Total+kin.     9.127       1.169       1.370       5.244       8.142      -4.720


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.37954726 eV

  energy  without entropy=    -1433.28298398  energy(sigma->0) =    -1433.34735950
 
 d Force =-0.2198333E+00[-0.354E+00,-0.861E-01]  d Energy =-0.2200623E+00 0.229E-03
 d Force =-0.5427559E+01[-0.761E+01,-0.325E+01]  d Ewald  =-0.5429088E+01 0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1659


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.379547  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.980860 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5460: real time    0.7032
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4645.12       4578.61

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.9303: real time   16.3414


--------------------------------------- Iteration   3959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0671
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7740: real time    3.7744
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9037: real time    3.9308

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2225243E+00  (-0.5880454E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7197496 magnetization 

  free energy =  -0.143315700682E+04  energy without entropy=  -0.143305121117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0681
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6576: real time    3.6580
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8197

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8690361E-02  (-0.9568335E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7156231 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  1.9998  1.9998  1.7948  1.7948  1.6737  1.6737  1.2727  1.1209  1.1209  0.9877
  0.8778  0.8778  0.5031  0.5031  0.6946  0.6280  0.6280  0.5688  0.5688  0.6438
  0.2008  0.4235  0.4235  0.2729  0.2729  0.3214  0.3214  0.4847  0.4847  0.4212
  0.4212  0.3620  0.3963  0.3963  0.4722  0.4993

  free energy =  -0.143316569718E+04  energy without entropy=  -0.143305964576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0846
    SETDIJ:  cpu time    0.0262: real time    0.0269
     EDDAV:  cpu time    3.5596: real time    3.5599
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7061: real time    3.7405

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4040896E-03  (-0.6754624E-03)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7161065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.0744  2.0744  1.7985  1.7985  1.6719  1.6719  1.2709  1.0926  1.0926  0.9817
  0.9817  1.0178  0.7401  0.7401  0.6158  0.6158  0.5718  0.5718  0.4946  0.4946
  0.2017  0.5621  0.4096  0.4096  0.4719  0.4719  0.4882  0.2714  0.2714  0.3242
  0.3242  0.4080  0.4080  0.4079  0.4079  0.3658  0.3564

  free energy =  -0.143316610127E+04  energy without entropy=  -0.143305990907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3959(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0651
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3933: real time    2.3935
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4570: real time    2.4864

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2405114E-04  (-0.8863066E-04)
 number of electron     896.0000172 magnetization 
 augmentation part      199.7161065 magnetization 

  free energy =  -0.143316612532E+04  energy without entropy=  -0.143305993100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17066.96834-17063.24868-17141.40850  -177.79293  -412.90972  -249.56421
  Hartree  2686.63698  2702.16370  2567.04831  -177.25899  -388.53544  -189.54269
  E(xc)   -3990.19618 -3991.95629 -3991.84546     1.01036     0.81525     0.45122
  Local    2085.06811  2074.99591  2285.24317   363.36461   811.18919   431.71085
  n-local -2674.78581 -2674.78581 -2674.78581     0.00000     0.00000     0.00000
  augment  1408.00801  1408.00801  1408.00801     0.00000     0.00000     0.00000
  Kinetic 10514.02885 10495.67200 10501.12980    -1.02005    -2.58599     2.99954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.83986   -24.78264   -22.24196     8.30300     7.97328    -3.94530
  in kB      -9.83126   -17.60455   -15.79976     5.89811     5.66389    -2.80257
  external pressure =      -14.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      4.21 kB
  Total+kin.     9.929       1.088       1.617       5.089       8.076      -4.564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.16612532 eV

  energy  without entropy=    -1433.05993100  energy(sigma->0) =    -1433.13072721
 
 d Force =-0.2132031E+00[-0.347E+00,-0.792E-01]  d Energy =-0.2134219E+00 0.219E-03
 d Force =-0.4400973E+01[-0.657E+01,-0.224E+01]  d Ewald  =-0.4402637E+01 0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1319


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.166125  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.767438 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5457: real time    0.6164
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4641.75       4581.98

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.8413: real time   16.1289


--------------------------------------- Iteration   3960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0668
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7628: real time    3.7631
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8929: real time    3.9193

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2160705E+00  (-0.5673857E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7207577 magnetization 

  free energy =  -0.143295003076E+04  energy without entropy=  -0.143283720271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0715
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6328: real time    3.6331
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.8000

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7948782E-02  (-0.8756070E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7182735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1423  2.0639  1.8320  1.8320  1.7277  1.7277  1.2590  1.1252  1.1252  1.0585
  1.0585  0.9997  0.8202  0.5713  0.5713  0.7013  0.7013  0.6158  0.6158  0.5203
  0.5203  0.2012  0.4056  0.4056  0.5348  0.2702  0.2702  0.4069  0.4069  0.3157
  0.3157  0.4506  0.4506  0.3989  0.3989  0.4521  0.3691  0.3974  0.3974

  free energy =  -0.143295797954E+04  energy without entropy=  -0.143284497221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0762
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4240: real time    3.4244
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5679: real time    3.5952

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4065672E-03  (-0.5493402E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7197754 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7820
  2.0874  1.9824  1.9824  1.7135  1.5975  1.5975  1.2395  1.2395  1.0992  1.0992
  0.8070  0.8070  0.6045  0.6045  0.5754  0.5754  0.6693  0.6221  0.3974  0.3974
  0.2304  0.2304  0.4096  0.4096  0.4496  0.4496  0.3903  0.3903  0.4564  0.4564
  0.3267  0.3267  0.3577  0.3758  0.4119

  free energy =  -0.143295838611E+04  energy without entropy=  -0.143284599709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3960(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0671
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2192: real time    2.2194
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2822: real time    2.3145

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4868950E-04  (-0.6911278E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.7197754 magnetization 

  free energy =  -0.143295843480E+04  energy without entropy=  -0.143284587903E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.65479-17062.70161-17135.96755  -186.25450  -413.29797  -242.26454
  Hartree  2682.39376  2703.26634  2573.64306  -182.72417  -385.74966  -183.30378
  E(xc)   -3990.47460 -3992.12544 -3991.76824     1.22589     0.94806     0.64702
  Local    2092.72764  2073.60478  2273.30726   376.41261   808.30324   417.24673
  n-local -2674.93575 -2674.93575 -2674.93575     0.00000     0.00000     0.00000
  augment  1407.92036  1407.92036  1407.92036     0.00000     0.00000     0.00000
  Kinetic 10514.97400 10495.69058 10501.62069    -0.83430    -2.41599     3.74735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.68086   -24.91222   -21.81164     7.82553     7.78767    -3.92722
  in kB      -9.00795   -17.69660   -15.49408     5.55893     5.53204    -2.78973
  external pressure =      -14.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      4.56 kB
  Total+kin.    10.754       1.037       1.885       4.900       7.963      -4.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.95843480 eV

  energy  without entropy=    -1432.84587903  energy(sigma->0) =    -1432.92091621
 
 d Force =-0.2075298E+00[-0.342E+00,-0.730E-01]  d Energy =-0.2076905E+00 0.161E-03
 d Force =-0.3299962E+01[-0.545E+01,-0.115E+01]  d Ewald  =-0.3301692E+01 0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.958435  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.559747 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5326: real time    0.5941
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4641.05       4582.55

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4636: real time   15.7167


--------------------------------------- Iteration   3961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0660
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.8610: real time    3.8613
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9883: real time    4.0165

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2126039E+00  (-0.6602945E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7241086 magnetization 

  free energy =  -0.143274578217E+04  energy without entropy=  -0.143263066261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0694
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6292: real time    3.6296
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7579: real time    3.7926

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9210383E-02  (-0.9907542E-02)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7227668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1230  1.9888  1.9888  1.6702  1.6057  1.6057  1.2558  1.2558  1.1804  1.0059
  0.9440  0.9440  0.7348  0.7348  0.5959  0.5959  0.5535  0.5535  0.6320  0.2457
  0.2457  0.3853  0.3853  0.4462  0.4462  0.5257  0.4222  0.4222  0.4542  0.4542
  0.3413  0.3413  0.3607  0.3607  0.3357  0.4582  0.3932

  free energy =  -0.143275499255E+04  energy without entropy=  -0.143264002453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0677
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4395: real time    3.4399
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5792: real time    3.6034

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4725670E-03  (-0.6064759E-03)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7234666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.1907  1.9857  1.9857  1.6049  1.6049  1.6631  1.2545  1.2545  1.2551  0.9707
  0.9707  0.9502  0.7739  0.7739  0.5522  0.5522  0.5804  0.5804  0.6577  0.5010
  0.5010  0.2386  0.2386  0.4343  0.4343  0.4088  0.4088  0.4999  0.4999  0.3692
  0.3692  0.4448  0.4448  0.3432  0.3420  0.3420  0.3614  0.3614

  free energy =  -0.143275546512E+04  energy without entropy=  -0.143264070120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3961(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0772
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3411: real time    2.3413
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4178: real time    2.4465

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3356249E-04  (-0.7195531E-04)
 number of electron     895.9999838 magnetization 
 augmentation part      199.7234666 magnetization 

  free energy =  -0.143275549868E+04  energy without entropy=  -0.143264075158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0656: real time    0.0657
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.13670-17061.95392-17131.09242  -193.77575  -413.34869  -234.09803
  Hartree  2677.16986  2704.45116  2579.79877  -187.60450  -382.44722  -176.41456
  E(xc)   -3990.77033 -3992.31014 -3991.68019     1.44504     1.07887     0.84734
  Local    2102.19142  2071.95151  2262.40686   387.97358   804.37932   401.26802
  n-local -2675.10286 -2675.10286 -2675.10286     0.00000     0.00000     0.00000
  augment  1407.85076  1407.85076  1407.85076     0.00000     0.00000     0.00000
  Kinetic 10515.94042 10495.72622 10502.15008    -0.67140    -2.16410     4.54338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.48892   -25.01874   -21.30048     7.36697     7.49818    -3.85385
  in kB      -8.16125   -17.77227   -15.13097     5.23319     5.32639    -2.73762
  external pressure =      -13.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.94 kB
  Total+kin.    11.588       1.016       2.210       4.744       7.790      -4.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75549868 eV

  energy  without entropy=    -1432.64075158  energy(sigma->0) =    -1432.71724964
 
 d Force =-0.2025909E+00[-0.337E+00,-0.679E-01]  d Energy =-0.2029361E+00 0.345E-03
 d Force =-0.2139357E+01[-0.428E+01,-0.160E-02]  d Ewald  =-0.2141112E+01 0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.755499  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.356811 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5288: real time    0.5885
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4639.36       4586.62

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6899: real time   15.9785


--------------------------------------- Iteration   3962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0646
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8237: real time    3.8241
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0640: real time    0.0641
    MIXING:  cpu time    0.0023: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    3.9570: real time    3.9851

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2071599E+00  (-0.5728549E-02)
 number of electron     895.9999681 magnetization 
 augmentation part      199.7297781 magnetization 

  free energy =  -0.143254830526E+04  energy without entropy=  -0.143243636097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0574: real time    0.0860
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6294: real time    3.6298
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8101

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8309398E-02  (-0.8981683E-02)
 number of electron     895.9999681 magnetization 
 augmentation part      199.7252469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.0884  2.0174  2.0174  1.6634  1.5733  1.5733  1.1903  1.1903  0.9807  0.9807
  0.8704  0.8704  0.5778  0.5778  0.5852  0.5852  0.5897  0.5897  0.6068  0.4231
  0.4231  0.2588  0.2588  0.5214  0.4085  0.4085  0.4681  0.4681  0.2761  0.3440
  0.3440  0.4091  0.3756  0.3756  0.3654

  free energy =  -0.143255661465E+04  energy without entropy=  -0.143244432946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0707
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4292: real time    3.4296
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5585: real time    3.5948

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3921205E-03  (-0.5369468E-03)
 number of electron     895.9999681 magnetization 
 augmentation part      199.7259719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.0696  2.0696  1.8675  1.8675  1.5714  1.5714  1.2174  1.2174  0.9699  0.9699
  0.8492  0.8492  0.5949  0.5949  0.6852  0.6852  0.5731  0.5731  0.6280  0.2572
  0.2572  0.4212  0.4212  0.5288  0.5191  0.2655  0.4261  0.4261  0.3709  0.3709
  0.3180  0.3527  0.3527  0.4232  0.4232  0.4001

  free energy =  -0.143255700678E+04  energy without entropy=  -0.143244504106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3962(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0666
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    2.2779: real time    2.2781
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3487: real time    2.3727

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3602322E-04  (-0.6382157E-04)
 number of electron     895.9999681 magnetization 
 augmentation part      199.7259719 magnetization 

  free energy =  -0.143255704280E+04  energy without entropy=  -0.143244493306E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5611: real time    0.5615
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.43537-17061.13261-17126.68050  -200.32080  -413.09019  -225.14198
  Hartree  2671.12630  2705.35735  2585.48037  -191.57715  -378.16354  -169.00372
  E(xc)   -3991.07650 -3992.51145 -3991.59064     1.66413     1.20305     1.04925
  Local    2113.21496  2070.46706  2252.31657   397.66848   798.94392   383.96694
  n-local -2675.26497 -2675.26497 -2675.26497     0.00000     0.00000     0.00000
  augment  1407.79408  1407.79408  1407.79408     0.00000     0.00000     0.00000
  Kinetic 10516.92457 10495.80061 10502.73969    -0.53778    -1.84623     5.36153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.34840   -25.12142   -20.83688     6.89688     7.04700    -3.76798
  in kB      -7.35107   -17.84520   -14.80165     4.89925     5.00590    -2.67662
  external pressure =      -13.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.29 kB
  Total+kin.    12.370       1.011       2.502       4.598       7.514      -3.839


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.55704280 eV

  energy  without entropy=    -1432.44493306  energy(sigma->0) =    -1432.51967289
 
 d Force =-0.1981547E+00[-0.333E+00,-0.630E-01]  d Energy =-0.1984559E+00 0.301E-03
 d Force =-0.9332132E+00[-0.306E+01, 0.119E+01]  d Ewald  =-0.9349438E+00 0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.557043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.158355 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5347: real time    0.6233
    FEWALD:  cpu time    0.0084: real time    0.0099

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4640.34       4587.33

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5998: real time   15.8788


--------------------------------------- Iteration   3963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0898
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7142: real time    3.7146
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.8483: real time    3.8955

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2027789E+00  (-0.5437298E-02)
 number of electron     895.9999563 magnetization 
 augmentation part      199.7310843 magnetization 

  free energy =  -0.143235422786E+04  energy without entropy=  -0.143224975254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6459: real time    3.6463
       DOS:  cpu time    0.0022: real time    0.0039
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7761: real time    3.8130

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8001341E-02  (-0.8707715E-02)
 number of electron     895.9999563 magnetization 
 augmentation part      199.7311829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.0395  2.0395  1.9274  1.7618  1.6519  1.6519  1.2721  1.2721  0.9321  0.9321
  1.0282  0.7753  0.7753  0.9287  0.5000  0.5000  0.6433  0.5790  0.5790  0.6083
  0.6083  0.4875  0.4875  0.5125  0.5125  0.2477  0.2908  0.2908  0.2879  0.3985
  0.3985  0.4670  0.3671  0.3671  0.4032  0.4032  0.3636  0.3636

  free energy =  -0.143236222920E+04  energy without entropy=  -0.143225762147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0691
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4349: real time    3.4351
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5741: real time    3.5986

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3753971E-03  (-0.5416855E-03)
 number of electron     895.9999563 magnetization 
 augmentation part      199.7295054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.0912  2.0912  1.7353  1.7353  1.7376  1.7376  1.3306  1.3306  1.0711  1.0711
  0.8545  0.8545  0.9378  0.7743  0.5324  0.5324  0.7010  0.5872  0.5872  0.6443
  0.5481  0.5481  0.4590  0.4590  0.5061  0.5061  0.4688  0.2493  0.2980  0.2980
  0.3937  0.3937  0.2860  0.3391  0.3391  0.3984  0.3984  0.3719  0.3719

  free energy =  -0.143236260460E+04  energy without entropy=  -0.143225804337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3963(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0693
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2788: real time    2.2790
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3441: real time    2.3770

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3482787E-04  (-0.6521589E-04)
 number of electron     895.9999563 magnetization 
 augmentation part      199.7295054 magnetization 

  free energy =  -0.143236263943E+04  energy without entropy=  -0.143225813746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5615: real time    0.5621
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0712: real time    0.0713
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.55138-17060.36763-17122.62736  -205.86543  -412.54910  -215.48786
  Hartree  2663.85965  2706.11617  2591.51959  -194.81149  -373.45829  -160.93772
  E(xc)   -3991.38922 -3992.72369 -3991.49499     1.87685     1.32201     1.24826
  Local    2126.30191  2069.22609  2242.24680   405.62110   792.68052   365.34088
  n-local -2675.44856 -2675.44856 -2675.44856     0.00000     0.00000     0.00000
  augment  1407.76298  1407.76298  1407.76298     0.00000     0.00000     0.00000
  Kinetic 10517.89472 10495.90749 10503.36952    -0.43666    -1.51784     6.19321
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.20138   -25.15861   -20.30350     6.38439     6.47730    -3.64324
  in kB      -6.53628   -17.87163   -14.42276     4.53520     4.60120    -2.58801
  external pressure =      -12.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.68 kB
  Total+kin.    13.142       1.065       2.846       4.439       7.164      -3.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36263943 eV

  energy  without entropy=    -1432.25813746  energy(sigma->0) =    -1432.32780544
 
 d Force =-0.1941138E+00[-0.330E+00,-0.587E-01]  d Energy =-0.1944034E+00 0.290E-03
 d Force = 0.2994350E+00[-0.182E+01, 0.242E+01]  d Ewald  = 0.2977567E+00 0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.362639  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.963952 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5359: real time    0.6105
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4636.12       4587.33

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5125: real time   15.8176


--------------------------------------- Iteration   3964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0669
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.7820: real time    3.7823
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9115: real time    3.9392

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2000703E+00  (-0.6713607E-02)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7386593 magnetization 

  free energy =  -0.143216253430E+04  energy without entropy=  -0.143206963586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0673
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7095: real time    3.7098
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    3.8484: real time    3.8758

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9248053E-02  (-0.9959781E-02)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7350289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1070  2.0285  2.0285  1.9834  1.5338  1.5338  1.1426  1.1065  1.1065  1.0231
  1.0231  0.7499  0.7499  0.6519  0.6519  0.5241  0.5241  0.5246  0.5246  0.6131
  0.4704  0.4704  0.2953  0.2953  0.4000  0.4000  0.2638  0.2812  0.3056  0.3056
  0.3661  0.3661  0.4248  0.4248  0.4173  0.3937

  free energy =  -0.143217178236E+04  energy without entropy=  -0.143207920372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0761
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4670: real time    3.4673
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5951: real time    3.6366

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4673182E-03  (-0.6147772E-03)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7342105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1432  2.0251  2.0251  1.9611  1.5742  1.5742  1.1767  1.1610  1.1610  1.0451
  1.0451  0.8168  0.8168  0.5270  0.5270  0.6354  0.6354  0.5576  0.5576  0.6146
  0.2335  0.4022  0.4022  0.3139  0.3139  0.2932  0.2932  0.2850  0.4593  0.4593
  0.4974  0.3609  0.3609  0.3812  0.4177  0.4126  0.4126

  free energy =  -0.143217224967E+04  energy without entropy=  -0.143207950362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3964(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0794
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3082: real time    2.3085
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3728: real time    2.4166

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4605039E-04  (-0.7655268E-04)
 number of electron     895.9999533 magnetization 
 augmentation part      199.7342105 magnetization 

  free energy =  -0.143217229573E+04  energy without entropy=  -0.143207961847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.46698-17059.78819-17118.82788  -210.39856  -411.75319  -205.24022
  Hartree  2655.74677  2706.47988  2597.12953  -197.32218  -368.29677  -152.53768
  E(xc)   -3991.71235 -3992.94566 -3991.40187     2.08556     1.43357     1.44645
  Local    2140.93234  2068.54427  2232.80408   411.88630   785.63409   345.86081
  n-local -2675.64306 -2675.64306 -2675.64306     0.00000     0.00000     0.00000
  augment  1407.74059  1407.74059  1407.74059     0.00000     0.00000     0.00000
  Kinetic 10518.86994 10496.05438 10504.05182    -0.37341    -1.19321     6.99436
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.16423   -25.18926   -19.77826     5.87770     5.82449    -3.47628
  in kB      -5.79953   -17.89340   -14.04965     4.17527     4.13748    -2.46941
  external pressure =      -12.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.05 kB
  Total+kin.    13.824       1.134       3.186       4.301       6.760      -3.198


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.17229573 eV

  energy  without entropy=    -1432.07961847  energy(sigma->0) =    -1432.14140331
 
 d Force =-0.1900884E+00[-0.326E+00,-0.545E-01]  d Energy =-0.1903437E+00 0.255E-03
 d Force = 0.1537988E+01[-0.580E+00, 0.366E+01]  d Ewald  = 0.1536404E+01 0.158E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.172296  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.773608 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5351: real time    0.5901
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4636.27       4586.34

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6935: real time   15.9692


--------------------------------------- Iteration   3965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0901
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7547: real time    3.7551
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8855: real time    3.9354

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1951871E+00  (-0.5435179E-02)
 number of electron     895.9999608 magnetization 
 augmentation part      199.7416496 magnetization 

  free energy =  -0.143197706260E+04  energy without entropy=  -0.143189972754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0665
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6586: real time    3.6589
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8198

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8540812E-02  (-0.9201065E-02)
 number of electron     895.9999608 magnetization 
 augmentation part      199.7365516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1576  2.0614  2.0614  1.9605  1.6224  1.6224  1.2576  1.2576  1.1574  1.0800
  1.0800  0.8237  0.8237  0.8029  0.5317  0.5317  0.6572  0.6572  0.6867  0.5554
  0.5554  0.2274  0.4043  0.4043  0.3101  0.3101  0.2829  0.4176  0.4176  0.3691
  0.3691  0.3336  0.3336  0.4748  0.4748  0.4322  0.3849  0.3849  0.3723

  free energy =  -0.143198560342E+04  energy without entropy=  -0.143190834979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0682
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4564: real time    3.4567
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5882: real time    3.6211

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4309161E-03  (-0.5740591E-03)
 number of electron     895.9999608 magnetization 
 augmentation part      199.7384147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1374  2.0901  2.0901  1.8931  1.3165  1.3165  1.2774  1.1299  1.1299  1.0177
  0.8728  0.8728  0.6912  0.6912  0.5344  0.5344  0.5994  0.4608  0.4608  0.4331
  0.4331  0.2261  0.2446  0.3139  0.3139  0.3792  0.3792  0.3184  0.3184  0.4865
  0.4646  0.4646  0.4464  0.3962  0.3962

  free energy =  -0.143198603433E+04  energy without entropy=  -0.143190876822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3965(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0715
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2232: real time    2.2234
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2866: real time    2.3227

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4441832E-04  (-0.6976265E-04)
 number of electron     895.9999608 magnetization 
 augmentation part      199.7384147 magnetization 

  free energy =  -0.143198607875E+04  energy without entropy=  -0.143190875833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5674: real time    0.5676
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0426: real time    0.0428
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.14379-17059.51890-17115.17913  -213.92307  -410.73244  -194.51376
  Hartree  2646.93066  2706.16453  2603.21908  -199.20515  -363.09128  -143.72562
  E(xc)   -3992.04464 -3993.17622 -3991.31498     2.28429     1.53438     1.64165
  Local    2156.95849  2068.89893  2223.04922   416.57018   778.28916   325.56062
  n-local -2675.86665 -2675.86665 -2675.86665     0.00000     0.00000     0.00000
  augment  1407.72346  1407.72346  1407.72346     0.00000     0.00000     0.00000
  Kinetic 10519.83515 10496.24718 10504.74845    -0.33014    -0.88173     7.73665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.23878   -25.15914   -19.25202     5.39610     5.11809    -3.30047
  in kB      -5.14213   -17.87200   -13.67583     3.83317     3.63568    -2.34451
  external pressure =      -12.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.40 kB
  Total+kin.    14.415       1.256       3.529       4.192       6.320      -2.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.98607875 eV

  energy  without entropy=    -1431.90875833  energy(sigma->0) =    -1431.96030528
 
 d Force =-0.1860216E+00[-0.322E+00,-0.502E-01]  d Energy =-0.1862170E+00 0.195E-03
 d Force = 0.2760254E+01[ 0.643E+00, 0.488E+01]  d Ewald  = 0.2758785E+01 0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.986079  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.587391 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5260: real time    0.5916
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4632.47       4592.39

    ORTHCH:  cpu time    0.2611: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5145: real time   15.8030


--------------------------------------- Iteration   3966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.7465: real time    3.7473
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8742: real time    3.9070

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1910853E+00  (-0.5091554E-02)
 number of electron     895.9999787 magnetization 
 augmentation part      199.7447315 magnetization 

  free energy =  -0.143179494902E+04  energy without entropy=  -0.143173464379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0698
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6296: real time    3.6300
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.7928

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8348384E-02  (-0.9006230E-02)
 number of electron     895.9999787 magnetization 
 augmentation part      199.7416136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0923  2.0923  2.0373  1.9160  1.4844  1.4844  1.2487  1.2487  1.0457  1.0457
  0.9013  0.9013  0.7311  0.7311  0.6004  0.6004  0.5157  0.5157  0.5691  0.5691
  0.4558  0.4558  0.3953  0.3953  0.2698  0.2698  0.2720  0.3695  0.3695  0.3718
  0.3718  0.3334  0.3334  0.4759  0.4367  0.4367  0.3992

  free energy =  -0.143180329740E+04  energy without entropy=  -0.143174310072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4269: real time    3.4272
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5640: real time    3.5867

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3891425E-03  (-0.5588911E-03)
 number of electron     895.9999787 magnetization 
 augmentation part      199.7425142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.0814  2.0814  2.0550  1.9316  1.5268  1.5268  1.2412  1.2412  1.0541  1.0541
  0.9221  0.9221  0.7162  0.7162  0.6504  0.6504  0.5347  0.5347  0.5462  0.5462
  0.4137  0.4137  0.4616  0.4616  0.4951  0.3230  0.3230  0.3866  0.3866  0.2843
  0.2843  0.2748  0.4637  0.3719  0.3719  0.3561  0.3561  0.4098

  free energy =  -0.143180368654E+04  energy without entropy=  -0.143174342584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3966(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0670
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2324: real time    2.2327
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3044: real time    2.3279

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3567237E-04  (-0.6446043E-04)
 number of electron     895.9999787 magnetization 
 augmentation part      199.7425142 magnetization 

  free energy =  -0.143180372222E+04  energy without entropy=  -0.143174345397E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.52318-17059.67506-17111.58284  -216.45576  -409.51972  -183.43089
  Hartree  2637.59310  2705.65212  2608.82530  -200.22796  -357.39590  -134.77088
  E(xc)   -3992.37858 -3993.41427 -3991.23287     2.46979     1.62550     1.83118
  Local    2174.19998  2069.91263  2213.87640   419.42915   770.24266   304.85164
  n-local -2676.11634 -2676.11634 -2676.11634     0.00000     0.00000     0.00000
  augment  1407.72734  1407.72734  1407.72734     0.00000     0.00000     0.00000
  Kinetic 10520.77017 10496.50275 10505.43147    -0.30531    -0.61630     8.42443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.35899   -25.04230   -18.70302     4.90992     4.33625    -3.09452
  in kB      -4.51716   -17.78900   -13.28584     3.48780     3.08029    -2.19822
  external pressure =      -11.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      6.77 kB
  Total+kin.    14.966       1.446       3.889       4.090       5.824      -2.512


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.80372222 eV

  energy  without entropy=    -1431.74345397  energy(sigma->0) =    -1431.78363280
 
 d Force =-0.1820970E+00[-0.318E+00,-0.460E-01]  d Energy =-0.1823565E+00 0.260E-03
 d Force = 0.3940616E+01[ 0.182E+01, 0.606E+01]  d Ewald  = 0.3939286E+01 0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1102


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.803722  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.405035 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5254: real time    0.5809
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4632.75       4592.67

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4397: real time   15.6966


--------------------------------------- Iteration   3967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0643
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.8260: real time    3.8264
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9552: real time    3.9811

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1868198E+00  (-0.5022975E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7508061 magnetization 

  free energy =  -0.143161686670E+04  energy without entropy=  -0.143157367398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0701
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6772: real time    3.6776
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8152: real time    3.8424

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8174126E-02  (-0.8796510E-02)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7469684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.0986  2.0986  2.0669  1.5572  1.5572  1.3744  1.2115  1.2115  1.1081  1.1081
  0.8019  0.8019  0.7251  0.7251  0.4881  0.4881  0.1713  0.4740  0.4740  0.5566
  0.5566  0.5477  0.2493  0.3438  0.3438  0.3915  0.3915  0.3963  0.3963  0.3185
  0.3185  0.3427  0.4193  0.4168  0.4168

  free energy =  -0.143162504083E+04  energy without entropy=  -0.143158185885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0729
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4486: real time    3.4489
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5775: real time    3.6156

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4016746E-03  (-0.4988766E-03)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7470919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1026  2.1026  2.0702  1.5144  1.5144  1.4194  1.2426  1.2426  1.1176  1.1176
  0.8351  0.8351  0.8376  0.7088  0.7088  0.4956  0.4956  0.6569  0.1725  0.4282
  0.4282  0.2488  0.4106  0.4106  0.3556  0.3556  0.4811  0.4313  0.4313  0.3879
  0.3879  0.4119  0.4119  0.3224  0.3346  0.3547

  free energy =  -0.143162544251E+04  energy without entropy=  -0.143158227923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3967(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0773
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2070: real time    2.2072
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2713: real time    2.3129

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4953884E-04  (-0.5503263E-04)
 number of electron     896.0000045 magnetization 
 augmentation part      199.7470919 magnetization 

  free energy =  -0.143162549204E+04  energy without entropy=  -0.143158228112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5716: real time    0.5719
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.52958-17060.35898-17107.94900  -218.02678  -408.14954  -172.12122
  Hartree  2627.66022  2704.78914  2614.26213  -200.58756  -351.57657  -125.56941
  E(xc)   -3992.71308 -3993.65295 -3991.15950     2.63950     1.70296     2.01136
  Local    2192.54796  2071.78327  2204.81466   420.73707   761.89607   283.77544
  n-local -2676.39668 -2676.39668 -2676.39668     0.00000     0.00000     0.00000
  augment  1407.74087  1407.74087  1407.74087     0.00000     0.00000     0.00000
  Kinetic 10521.67970 10496.84179 10506.10990    -0.28083    -0.37735     9.04256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.64207   -24.88502   -18.20911     4.48139     3.49557    -2.86128
  in kB      -4.00789   -17.67728   -12.93499     3.18339     2.48311    -2.03253
  external pressure =      -11.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      7.09 kB
  Total+kin.    15.395       1.671       4.210       4.032       5.279      -2.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.62549204 eV

  energy  without entropy=    -1431.58228112  energy(sigma->0) =    -1431.61108840
 
 d Force =-0.1780465E+00[-0.314E+00,-0.419E-01]  d Energy =-0.1782302E+00 0.184E-03
 d Force = 0.5057361E+01[ 0.293E+01, 0.719E+01]  d Ewald  = 0.5056195E+01 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.625492  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.226805 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5229: real time    0.5784
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4633.45       4594.22

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5633: real time   15.8332


--------------------------------------- Iteration   3968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8018: real time    3.8021
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9282: real time    3.9584

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1821260E+00  (-0.4435513E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7545724 magnetization 

  free energy =  -0.143144331649E+04  energy without entropy=  -0.143141608657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0614
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6837: real time    3.6841
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8202: real time    3.8399

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7925092E-02  (-0.8515537E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7517065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1138  2.1135  2.1135  1.5695  1.5695  1.2593  1.2593  1.2127  1.2127  1.2410
  0.9683  0.9683  0.7461  0.7461  0.7554  0.7554  0.5188  0.5188  0.4409  0.4409
  0.1969  0.4898  0.4898  0.2388  0.3505  0.3505  0.3938  0.3938  0.4500  0.4500
  0.4456  0.4456  0.3926  0.3926  0.3149  0.3563  0.3447  0.3447

  free energy =  -0.143145124158E+04  energy without entropy=  -0.143142380885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0835
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.4688: real time    3.4692
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6152: real time    3.6488

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3931287E-03  (-0.4773347E-03)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7525024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.1111  2.1224  2.1224  1.6633  1.3737  1.3737  1.2907  1.2907  1.1939  1.1939
  1.0065  1.0065  0.7685  0.7685  0.7587  0.5946  0.5946  0.6739  0.4939  0.4939
  0.1912  0.4243  0.4243  0.4631  0.4631  0.2501  0.3464  0.3464  0.3895  0.3895
  0.4456  0.4292  0.4292  0.3849  0.3849  0.3111  0.4061  0.3296  0.3520

  free energy =  -0.143145163471E+04  energy without entropy=  -0.143142442631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3968(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0830
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1788: real time    2.1790
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2408: real time    2.2892

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3888024E-04  (-0.4990401E-04)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7525024 magnetization 

  free energy =  -0.143145167359E+04  energy without entropy=  -0.143142436062E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5723: real time    0.5725
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17119.07526-17061.65682-17104.19306  -218.67908  -406.65773  -160.71865
  Hartree  2616.86134  2703.45791  2619.85928  -200.11696  -345.68700  -116.46208
  E(xc)   -3993.03670 -3993.88434 -3991.08772     2.79159     1.76691     2.17772
  Local    2212.24749  2074.72909  2195.48124   420.36371   753.38286   262.81191
  n-local -2676.73710 -2676.73710 -2676.73710     0.00000     0.00000     0.00000
  augment  1407.77864  1407.77864  1407.77864     0.00000     0.00000     0.00000
  Kinetic 10522.56052 10497.29587 10506.78339    -0.25797    -0.16651     9.60706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.03254   -24.64822   -17.74681     4.10129     2.63853    -2.58404
  in kB      -3.57491   -17.50906   -12.60659     2.91339     1.87430    -1.83559
  external pressure =      -11.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      7.40 kB
  Total+kin.    15.746       1.955       4.508       4.007       4.712      -1.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.45167359 eV

  energy  without entropy=    -1431.42436062  energy(sigma->0) =    -1431.44256927
 
 d Force =-0.1735259E+00[-0.310E+00,-0.373E-01]  d Energy =-0.1738185E+00 0.293E-03
 d Force = 0.6088265E+01[ 0.395E+01, 0.823E+01]  d Ewald  = 0.6087263E+01 0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.451674  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.052986 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5332: real time    1.2780
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4630.22       4594.78

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5715: real time   16.5233


--------------------------------------- Iteration   3969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7874: real time    3.7877
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9448

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1776309E+00  (-0.4768546E-02)
 number of electron     896.0000373 magnetization 
 augmentation part      199.7621449 magnetization 

  free energy =  -0.143127400383E+04  energy without entropy=  -0.143126068277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0840
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6684: real time    3.6687
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8103: real time    3.8463

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8676153E-02  (-0.9318658E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.7568465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.0728  1.9950  1.9950  1.9414  1.3416  1.3416  1.2864  1.2864  1.0483  1.0483
  0.8470  0.8470  0.7673  0.7673  0.4710  0.4710  0.4562  0.4562  0.5428  0.5428
  0.5817  0.2660  0.2660  0.2799  0.2799  0.4776  0.3607  0.3607  0.4490  0.4275
  0.4275  0.4112  0.4112  0.3390  0.3390  0.3931

  free energy =  -0.143128267998E+04  energy without entropy=  -0.143126917493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0622
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4261: real time    3.4264
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5581: real time    3.5840

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4227609E-03  (-0.5692987E-03)
 number of electron     896.0000373 magnetization 
 augmentation part      199.7584972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  2.0784  2.0402  2.0402  1.9224  1.3483  1.3483  1.3314  1.3314  1.0739  1.0739
  0.8506  0.8506  0.7970  0.7970  0.5172  0.5172  0.5503  0.5503  0.4183  0.4183
  0.2573  0.2573  0.2284  0.5207  0.5207  0.4785  0.3913  0.3913  0.3101  0.3101
  0.4190  0.4190  0.4074  0.4074  0.3576  0.3576  0.3831

  free energy =  -0.143128310275E+04  energy without entropy=  -0.143126994778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3969(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0904
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2642: real time    2.2644
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3468: real time    2.3828

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4308979E-04  (-0.6723984E-04)
 number of electron     896.0000373 magnetization 
 augmentation part      199.7584972 magnetization 

  free energy =  -0.143128314584E+04  energy without entropy=  -0.143126994308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17128.06430-17063.63652-17100.23864  -218.46645  -405.07767  -149.35988
  Hartree  2606.02217  2701.58582  2625.29287  -199.16047  -339.80413  -107.43628
  E(xc)   -3993.35254 -3994.10857 -3991.01943     2.92198     1.81242     2.32935
  Local    2232.33270  2078.88070  2186.14066   418.72849   744.81331   242.10462
  n-local -2677.10204 -2677.10204 -2677.10204     0.00000     0.00000     0.00000
  augment  1407.83354  1407.83354  1407.83354     0.00000     0.00000     0.00000
  Kinetic 10523.40146 10497.84983 10507.41793    -0.23048     0.04427    10.10433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.56049   -24.32871   -17.30658     3.79307     1.78820    -2.25786
  in kB      -3.23958   -17.28210   -12.29387     2.69444     1.27026    -1.60389
  external pressure =      -10.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      7.70 kB
  Total+kin.    16.000       2.299       4.788       4.026       4.133      -1.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.28314584 eV

  energy  without entropy=    -1431.26994308  energy(sigma->0) =    -1431.27874492
 
 d Force =-0.1682400E+00[-0.304E+00,-0.322E-01]  d Energy =-0.1685278E+00 0.288E-03
 d Force = 0.7015374E+01[ 0.486E+01, 0.917E+01]  d Ewald  = 0.7014516E+01 0.857E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.283146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.884458 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5511: real time    0.7875
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4624.88       4593.23

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6127: real time   16.0644


--------------------------------------- Iteration   3970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1033
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7374: real time    3.7377
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.9296

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1723512E+00  (-0.5596195E-02)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7663424 magnetization 

  free energy =  -0.143111075159E+04  energy without entropy=  -0.143110983914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0716
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6709: real time    3.6713
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0674
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8106: real time    3.8468

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9949943E-02  (-0.1058244E-01)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7627259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.2070  1.9536  1.9536  1.9044  1.4076  1.4076  1.3585  1.3585  1.0524  1.0524
  0.9399  0.9399  0.8077  0.8077  0.7273  0.7273  0.4202  0.4202  0.5013  0.5013
  0.2981  0.2981  0.5443  0.5443  0.2735  0.2735  0.3499  0.3499  0.3267  0.3267
  0.4532  0.4532  0.4042  0.4042  0.4833  0.4395  0.4395  0.3842  0.4155

  free energy =  -0.143112070154E+04  energy without entropy=  -0.143111975085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.2541
    SETDIJ:  cpu time    0.0254: real time    0.0586
     EDDAV:  cpu time    3.4709: real time    3.4889
       DOS:  cpu time    0.0019: real time    0.0068
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6135: real time    3.8766

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4913311E-03  (-0.6019699E-03)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7632352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.0374  2.0374  1.6488  1.6488  1.6451  1.5115  1.1011  1.1011  0.9769  0.9769
  0.9316  0.8636  0.8636  0.6537  0.6537  0.5499  0.5499  0.4389  0.4389  0.3170
  0.3170  0.4802  0.4802  0.4945  0.2345  0.3066  0.3066  0.3040  0.3040  0.4084
  0.4084  0.4078  0.4078  0.4186  0.3501

  free energy =  -0.143112119287E+04  energy without entropy=  -0.143112022061E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3970(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0664
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2969: real time    2.2972
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3606: real time    2.3915

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4209856E-04  (-0.7093786E-04)
 number of electron     896.0000319 magnetization 
 augmentation part      199.7632352 magnetization 

  free energy =  -0.143112123497E+04  energy without entropy=  -0.143112021915E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.39579-17066.34438-17096.02119  -217.45318  -403.43875  -138.18262
  Hartree  2594.74151  2699.17454  2630.62711  -197.47351  -333.74648   -98.67799
  E(xc)   -3993.65661 -3994.32281 -3990.95876     3.02929     1.83974     2.45922
  Local    2253.12880  2084.27816  2176.64037   415.63618   736.05845   221.94196
  n-local -2677.51617 -2677.51617 -2677.51617     0.00000     0.00000     0.00000
  augment  1407.89935  1407.89935  1407.89935     0.00000     0.00000     0.00000
  Kinetic 10524.18340 10498.49573 10508.01093    -0.20140     0.26552    10.55278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.24699   -23.96705   -16.94984     3.53739     0.97849    -1.90665
  in kB      -3.01689   -17.02519   -12.04046     2.51281     0.69508    -1.35440
  external pressure =      -10.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      7.94 kB
  Total+kin.    16.148       2.672       5.005       4.070       3.564      -1.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.12123497 eV

  energy  without entropy=    -1431.12021915  energy(sigma->0) =    -1431.12089636
 
 d Force =-0.1615169E+00[-0.297E+00,-0.259E-01]  d Energy =-0.1619109E+00 0.394E-03
 d Force = 0.7822439E+01[ 0.566E+01, 0.999E+01]  d Ewald  = 0.7821747E+01 0.692E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.121235  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.722548 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5312: real time    0.5871
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36868.36 KBytes
  max/ min on nodes  :       4628.67       4587.89

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6196: real time   16.1425


--------------------------------------- Iteration   3971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0903
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7505: real time    3.7509
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8808: real time    3.9315

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1634077E+00  (-0.5909563E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7724607 magnetization 

  free energy =  -0.143095778517E+04  energy without entropy=  -0.143096752619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0713
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6880: real time    3.6883
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8269: real time    3.8540

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1018494E-01  (-0.1083630E-01)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7694068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.0134  2.0134  1.7890  1.7890  1.7399  1.3545  1.1333  1.1333  1.0694  1.0379
  1.0379  0.8718  0.8718  0.6671  0.6671  0.6189  0.6189  0.4938  0.4938  0.5854
  0.3633  0.3633  0.2303  0.3095  0.3095  0.4576  0.4576  0.4111  0.4111  0.3027
  0.3027  0.3547  0.3547  0.4556  0.4267  0.4267  0.3553

  free energy =  -0.143096797011E+04  energy without entropy=  -0.143097752349E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0704
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5508: real time    3.5511
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6903: real time    3.7169

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5098263E-03  (-0.6129306E-03)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7697177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  2.0918  1.8384  1.8384  1.9132  1.7581  1.2405  1.2405  1.1195  1.1195  1.0762
  1.0762  0.9102  0.9102  0.7107  0.7107  0.6277  0.6277  0.4914  0.4914  0.5669
  0.3458  0.3458  0.4605  0.4605  0.4649  0.4649  0.3998  0.3998  0.2813  0.2813
  0.3361  0.3361  0.3051  0.3365  0.3365  0.4227  0.4227  0.3659

  free energy =  -0.143096847994E+04  energy without entropy=  -0.143097830117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3971(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0690
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3163: real time    2.3166
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3811: real time    2.4134

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4016899E-04  (-0.6690388E-04)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7697177 magnetization 

  free energy =  -0.143096852011E+04  energy without entropy=  -0.143097810596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5707: real time    0.5710
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.97357-17069.80412-17091.48577  -215.70949  -401.76319  -127.32346
  Hartree  2583.24297  2696.63157  2635.90001  -195.30428  -327.75074   -90.25722
  E(xc)   -3993.94389 -3994.51597 -3990.89827     3.11201     1.84690     2.56730
  Local    2274.33525  2090.53189  2166.91234   411.44260   727.37940   202.55757
  n-local -2677.92250 -2677.92250 -2677.92250     0.00000     0.00000     0.00000
  augment  1407.98119  1407.98119  1407.98119     0.00000     0.00000     0.00000
  Kinetic 10524.93873 10499.21469 10508.53435    -0.18147     0.50694    10.95102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.97329   -23.51474   -16.61013     3.35937     0.21931    -1.50479
  in kB      -2.82246   -16.70389   -11.79914     2.38636     0.15579    -1.06894
  external pressure =      -10.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      8.20 kB
  Total+kin.    16.277       3.105       5.205       4.153       3.008      -0.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.96852011 eV

  energy  without entropy=    -1430.97810596  energy(sigma->0) =    -1430.97171539
 
 d Force =-0.1523616E+00[-0.287E+00,-0.177E-01]  d Energy =-0.1527149E+00 0.353E-03
 d Force = 0.8502331E+01[ 0.632E+01, 0.107E+02]  d Ewald  = 0.8501787E+01 0.544E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.968520  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.569833 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5316: real time    0.5861
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4622.91       4586.48

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7743: real time   16.0512


--------------------------------------- Iteration   3972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6960: real time    3.6964
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8260: real time    3.8522

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1502135E+00  (-0.5389978E-02)
 number of electron     896.0000093 magnetization 
 augmentation part      199.7780532 magnetization 

  free energy =  -0.143081826647E+04  energy without entropy=  -0.143083676944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0663
    SETDIJ:  cpu time    0.0296: real time    0.0297
     EDDAV:  cpu time    3.6767: real time    3.6770
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8188: real time    3.8420

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9546171E-02  (-0.1015216E-01)
 number of electron     896.0000093 magnetization 
 augmentation part      199.7741791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.2341  1.8979  1.8979  1.6357  1.6357  1.3515  1.0978  1.0978  1.0748  0.9828
  0.9828  0.7777  0.7777  0.7589  0.6457  0.6457  0.5197  0.5197  0.4977  0.4977
  0.3529  0.3529  0.2559  0.2784  0.2784  0.3209  0.3209  0.4225  0.4225  0.4237
  0.4237  0.3515  0.4465  0.4056  0.4141

  free energy =  -0.143082781264E+04  energy without entropy=  -0.143084661724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0694
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5442: real time    3.5444
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6749: real time    3.7084

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4389713E-03  (-0.5849725E-03)
 number of electron     896.0000093 magnetization 
 augmentation part      199.7746946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.2255  2.0965  1.8218  1.8218  1.4530  1.3667  1.2739  1.0871  1.0871  0.9870
  0.9870  0.8463  0.7609  0.7609  0.6574  0.6574  0.5078  0.5078  0.5374  0.5374
  0.3426  0.3426  0.2506  0.2801  0.2801  0.3206  0.3206  0.4175  0.4175  0.4423
  0.4423  0.4473  0.3999  0.3999  0.4097  0.3692

  free energy =  -0.143082825161E+04  energy without entropy=  -0.143084693151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3972(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0659
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3228: real time    2.3231
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3864: real time    2.4167

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2191709E-04  (-0.7159710E-04)
 number of electron     896.0000093 magnetization 
 augmentation part      199.7746946 magnetization 

  free energy =  -0.143082827353E+04  energy without entropy=  -0.143084737864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.70731-17074.01318-17086.59057  -213.31166  -400.06387  -116.91566
  Hartree  2571.80140  2693.71770  2641.12642  -192.73187  -322.05950   -82.09797
  E(xc)   -3994.21725 -3994.68797 -3990.84726     3.16582     1.83256     2.65280
  Local    2295.54346  2097.87899  2156.84570   406.28915   719.03758   184.00125
  n-local -2678.32469 -2678.32469 -2678.32469     0.00000     0.00000     0.00000
  augment  1408.06091  1408.06091  1408.06091     0.00000     0.00000     0.00000
  Kinetic 10525.61957 10499.93990 10508.94370    -0.16138     0.79460    11.28654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.85538   -23.05981   -16.41725     3.25007    -0.45862    -1.07304
  in kB      -2.73870   -16.38073   -11.66213     2.30871    -0.32579    -0.76224
  external pressure =      -10.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      8.38 kB
  Total+kin.    16.309       3.535       5.295       4.262       2.484      -0.281


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.82827353 eV

  energy  without entropy=    -1430.84737864  energy(sigma->0) =    -1430.83464190
 
 d Force =-0.1400800E+00[-0.274E+00,-0.657E-02]  d Energy =-0.1402466E+00 0.167E-03
 d Force = 0.9048361E+01[ 0.686E+01, 0.112E+02]  d Ewald  = 0.9047923E+01 0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.828274  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.429586 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5397: real time    0.5966
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4621.50       4588.17

    ORTHCH:  cpu time    0.2599: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6791: real time   15.9191


--------------------------------------- Iteration   3973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0689
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7846: real time    3.7849
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9153: real time    3.9446

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1357624E+00  (-0.6918267E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.7814773 magnetization 

  free energy =  -0.143069248922E+04  energy without entropy=  -0.143071962608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0702
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.6649: real time    3.6651
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7977: real time    3.8318

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1101193E-01  (-0.1165316E-01)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7763667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.2767  2.1313  1.8653  1.8653  1.4884  1.3585  1.2384  1.2384  1.0687  1.0687
  0.9662  0.9662  0.6789  0.6789  0.7659  0.7659  0.4941  0.4941  0.5974  0.5974
  0.2458  0.3982  0.3982  0.2918  0.2918  0.5053  0.3035  0.3325  0.3325  0.3839
  0.3839  0.4231  0.4231  0.4416  0.4416  0.4240  0.4240  0.3713

  free energy =  -0.143070350114E+04  energy without entropy=  -0.143073024437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0694
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4942: real time    3.4944
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6340: real time    3.6632

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5198671E-03  (-0.6686734E-03)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7768006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.3514  2.1316  1.8978  1.8978  1.5102  1.5102  1.3488  1.0818  1.0818  0.9643
  0.9643  0.9091  0.9091  0.6857  0.6857  0.7457  0.7457  0.6160  0.4995  0.4995
  0.4949  0.4949  0.3777  0.3777  0.2483  0.2853  0.2853  0.4923  0.3294  0.3294
  0.3030  0.4197  0.4197  0.4352  0.4352  0.3976  0.3976  0.3590  0.3992

  free energy =  -0.143070402101E+04  energy without entropy=  -0.143073080826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3973(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0657: real time    0.1165
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    2.3835: real time    2.3838
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4778: real time    2.5264

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4896049E-04  (-0.7724329E-04)
 number of electron     896.0000020 magnetization 
 augmentation part      199.7768006 magnetization 

  free energy =  -0.143070406997E+04  energy without entropy=  -0.143073085530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5765: real time    0.5767
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.51699-17078.94652-17081.30881  -210.33716  -398.34081  -107.08688
  Hartree  2560.43640  2689.74737  2646.27994  -189.64718  -316.65862   -74.59163
  E(xc)   -3994.47703 -3994.83875 -3990.80436     3.19373     1.79702     2.71920
  Local    2316.51444  2106.87904  2146.32968   400.17296   711.02557   166.81735
  n-local -2678.64618 -2678.64618 -2678.64618     0.00000     0.00000     0.00000
  augment  1408.12262  1408.12262  1408.12262     0.00000     0.00000     0.00000
  Kinetic 10526.26231 10500.69222 10509.23945    -0.16121     1.11395    11.53413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.93591   -22.62168   -16.41915     3.22114    -1.06289    -0.60783
  in kB      -2.79591   -16.06949   -11.66347     2.28816    -0.75503    -0.43178
  external pressure =      -10.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      8.47 kB
  Total+kin.    16.216       3.945       5.240       4.403       1.984       0.084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.70406997 eV

  energy  without entropy=    -1430.73085530  energy(sigma->0) =    -1430.71299841
 
 d Force =-0.1239514E+00[-0.256E+00, 0.802E-02]  d Energy =-0.1242036E+00 0.252E-03
 d Force = 0.9461089E+01[ 0.726E+01, 0.117E+02]  d Ewald  = 0.9460779E+01 0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.704070  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.305383 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5360: real time    0.6089
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36841.08 KBytes
  max/ min on nodes  :       4618.55       4586.48

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.8121: real time   16.0945


--------------------------------------- Iteration   3974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0797
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7510: real time    3.7522
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8799: real time    3.9213

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1160895E+00  (-0.7983989E-02)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7812981 magnetization 

  free energy =  -0.143058793156E+04  energy without entropy=  -0.143062063736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0911
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6501: real time    3.6504
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7813: real time    3.8363

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1151792E-01  (-0.1221365E-01)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7789840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.2398  1.9968  1.8254  1.7196  1.7196  1.5694  1.2344  1.2344  1.1152  1.1152
  0.7793  0.7793  0.8816  0.6960  0.6960  0.4390  0.4390  0.5710  0.5456  0.5456
  0.4358  0.4358  0.2445  0.5072  0.3292  0.3292  0.2969  0.3130  0.3470  0.3470
  0.3424  0.4185  0.4185  0.3962  0.3962  0.4340

  free energy =  -0.143059944948E+04  energy without entropy=  -0.143063227060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0703
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    3.5676: real time    3.5679
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7069: real time    3.7334

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5706925E-03  (-0.7099176E-03)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7790393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2393  1.9646  1.8240  1.7336  1.7336  1.5495  1.2352  1.2352  1.0896  1.0896
  1.0051  0.8689  0.8689  0.6414  0.6414  0.4962  0.4962  0.5466  0.5466  0.5418
  0.5418  0.4021  0.4021  0.2445  0.2833  0.2833  0.3293  0.3293  0.4998  0.3982
  0.3982  0.3261  0.3526  0.3526  0.4039  0.4039  0.4613

  free energy =  -0.143060002018E+04  energy without entropy=  -0.143063318693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3974(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0674
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3445: real time    2.3447
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4087: real time    2.4402

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4907470E-04  (-0.8237977E-04)
 number of electron     895.9999867 magnetization 
 augmentation part      199.7790393 magnetization 

  free energy =  -0.143060006925E+04  energy without entropy=  -0.143063327005E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0657: real time    0.0658
    FORHAR:  cpu time    0.0432: real time    0.0433
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.33408-17084.55505-17075.62933  -206.86286  -396.58020   -97.95972
  Hartree  2549.22698  2685.89835  2651.16048  -186.26267  -311.41097   -67.73775
  E(xc)   -3994.71636 -3994.95397 -3990.76255     3.19792     1.74028     2.75985
  Local    2337.29963  2116.43803  2135.72650   393.40404   703.18953   151.09803
  n-local -2678.90344 -2678.90344 -2678.90344     0.00000     0.00000     0.00000
  augment  1408.20054  1408.20054  1408.20054     0.00000     0.00000     0.00000
  Kinetic 10526.84194 10501.38441 10509.37841    -0.20445     1.48473    11.70536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.01628   -22.12260   -16.46087     3.27198    -1.57662    -0.13423
  in kB      -2.85299   -15.71497   -11.69311     2.32428    -1.11997    -0.09535
  external pressure =      -10.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.56 kB
  Total+kin.    16.141       4.390       5.151       4.572       1.520       0.422


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.60006925 eV

  energy  without entropy=    -1430.63327005  energy(sigma->0) =    -1430.61113618
 
 d Force =-0.1036195E+00[-0.234E+00, 0.268E-01]  d Energy =-0.1040007E+00 0.381E-03
 d Force = 0.9746584E+01[ 0.753E+01, 0.120E+02]  d Ewald  = 0.9746336E+01 0.248E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1537


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.600069  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.201382 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5463: real time    0.8366
    FEWALD:  cpu time    0.0086: real time    0.0090

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4621.36       4587.33

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7521: real time   16.3370


--------------------------------------- Iteration   3975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0824
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7603: real time    3.7607
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8896: real time    3.9321

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9168119E-01  (-0.7913364E-02)
 number of electron     895.9999638 magnetization 
 augmentation part      199.7846663 magnetization 

  free energy =  -0.143050833898E+04  energy without entropy=  -0.143054620869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6536: real time    3.6539
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7837: real time    3.8186

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1138173E-01  (-0.1208419E-01)
 number of electron     895.9999638 magnetization 
 augmentation part      199.7789020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.2464  1.9956  1.8847  1.7305  1.7305  1.6306  1.2728  1.2728  1.1213  1.1213
  0.9369  0.9369  1.0058  0.6724  0.6724  0.6483  0.6483  0.4886  0.4886  0.3962
  0.3962  0.2487  0.2487  0.2982  0.2982  0.5392  0.5392  0.5307  0.5307  0.4054
  0.4054  0.3126  0.4473  0.3434  0.3434  0.4043  0.4043  0.3725  0.3725

  free energy =  -0.143051972071E+04  energy without entropy=  -0.143055717485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4896: real time    3.4899
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6291: real time    3.6543

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5693389E-03  (-0.6866792E-03)
 number of electron     895.9999638 magnetization 
 augmentation part      199.7801034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.2767  1.9911  1.8282  1.8282  1.5001  1.5001  1.2226  0.9613  0.9613  0.9079
  0.9079  0.7472  0.7472  0.6956  0.6956  0.5886  0.5886  0.4918  0.4918  0.2483
  0.2483  0.3145  0.3145  0.4119  0.4119  0.4680  0.2983  0.3410  0.3410  0.3866
  0.3866  0.3407  0.4130  0.4130  0.4103

  free energy =  -0.143052029005E+04  energy without entropy=  -0.143055799638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3975(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.1017
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4225: real time    2.4229
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5016: real time    2.5507

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6238090E-04  (-0.8423179E-04)
 number of electron     895.9999638 magnetization 
 augmentation part      199.7801034 magnetization 

  free energy =  -0.143052035243E+04  energy without entropy=  -0.143055807329E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.10346-17090.76594-17069.56105  -202.96267  -394.75225   -89.65013
  Hartree  2538.13349  2681.82497  2655.95090  -182.57048  -306.29617   -61.58752
  E(xc)   -3994.93296 -3995.03461 -3990.72116     3.17323     1.66459     2.77704
  Local    2357.83004  2126.75178  2124.77472   385.97720   695.53810   136.99960
  n-local -2679.05027 -2679.05027 -2679.05027     0.00000     0.00000     0.00000
  augment  1408.27793  1408.27793  1408.27793     0.00000     0.00000     0.00000
  Kinetic 10527.36827 10502.00658 10509.33069    -0.27558     1.88503    11.78129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.10844   -21.62104   -16.62971     3.34170    -1.96070     0.32028
  in kB      -2.91846   -15.35868   -11.81305     2.37381    -1.39280     0.22751
  external pressure =      -10.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      8.62 kB
  Total+kin.    16.078       4.826       4.965       4.723       1.119       0.714


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.52035243 eV

  energy  without entropy=    -1430.55807329  energy(sigma->0) =    -1430.53292605
 
 d Force =-0.7920444E-01[-0.208E+00, 0.497E-01]  d Energy =-0.7971682E-01 0.512E-03
 d Force = 0.9912610E+01[ 0.769E+01, 0.121E+02]  d Ewald  = 0.9912416E+01 0.193E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.520352  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.121665 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5430: real time    0.6421
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4621.36       4588.73

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7673: real time   16.1051


--------------------------------------- Iteration   3976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0680
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8186: real time    3.8190
       DOS:  cpu time    0.0019: real time    0.0115
    CHARGE:  cpu time    0.0584: real time    0.0645
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9485: real time    3.9916

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6292239E-01  (-0.6573090E-02)
 number of electron     895.9999431 magnetization 
 augmentation part      199.7821190 magnetization 

  free energy =  -0.143045736766E+04  energy without entropy=  -0.143049684947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0745
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6370: real time    3.6382
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7664: real time    3.8071

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1073038E-01  (-0.1141352E-01)
 number of electron     895.9999431 magnetization 
 augmentation part      199.7792115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7586
  2.2834  2.0093  1.8036  1.8036  1.5618  1.5618  1.2095  0.9497  0.9497  0.9188
  0.9188  0.7408  0.7408  0.8324  0.8324  0.6007  0.6007  0.5998  0.4786  0.4786
  0.3038  0.3038  0.2370  0.2370  0.4408  0.4408  0.5134  0.3579  0.3579  0.2968
  0.3891  0.3891  0.3256  0.3480  0.4163  0.4163  0.4191

  free energy =  -0.143046809804E+04  energy without entropy=  -0.143050746465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0827
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4278: real time    3.4282
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5609: real time    3.6070

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5192789E-03  (-0.6226332E-03)
 number of electron     895.9999431 magnetization 
 augmentation part      199.7801864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.2318  2.0102  1.8052  1.8052  1.5571  1.5571  1.2098  0.9838  0.9838  0.9708
  0.9708  0.9117  0.9117  0.6767  0.6767  0.6346  0.6346  0.6019  0.6019  0.4789
  0.4789  0.2900  0.2900  0.2443  0.2443  0.4423  0.4423  0.3683  0.3683  0.2967
  0.3816  0.3816  0.3371  0.3462  0.3901  0.4401  0.4401  0.4379

  free energy =  -0.143046861732E+04  energy without entropy=  -0.143050808885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3976(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0818
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3197: real time    2.3200
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3826: real time    2.4300

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5119904E-04  (-0.6825235E-04)
 number of electron     895.9999431 magnetization 
 augmentation part      199.7801864 magnetization 

  free energy =  -0.143046866852E+04  energy without entropy=  -0.143050812973E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.78327-17097.48568-17063.13481  -198.70398  -392.81193   -82.26795
  Hartree  2527.39490  2677.65788  2660.60151  -178.66505  -301.47322   -56.53342
  E(xc)   -3995.12367 -3995.07056 -3990.67809     3.12672     1.57452     2.77130
  Local    2377.85249  2137.65005  2113.57857   378.11964   688.16423   125.07067
  n-local -2679.12806 -2679.12806 -2679.12806     0.00000     0.00000     0.00000
  augment  1408.36641  1408.36641  1408.36641     0.00000     0.00000     0.00000
  Kinetic 10527.86289 10502.54609 10509.14348    -0.41684     2.28469    11.75129
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.18979   -21.09535   -16.88246     3.46049    -2.26171     0.79189
  in kB      -2.97625   -14.98526   -11.99260     2.45819    -1.60662     0.56253
  external pressure =       -9.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.67 kB
  Total+kin.    16.044       5.267       4.713       4.877       0.749       0.983


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.46866852 eV

  energy  without entropy=    -1430.50812973  energy(sigma->0) =    -1430.48182225
 
 d Force =-0.5116089E-01[-0.179E+00, 0.766E-01]  d Energy =-0.5168391E-01 0.523E-03
 d Force = 0.9973877E+01[ 0.775E+01, 0.122E+02]  d Ewald  = 0.9973718E+01 0.159E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.468669  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.069981 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5410: real time    0.6198
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4618.83       4591.97

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6328: real time   15.9885


--------------------------------------- Iteration   3977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0645
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7728: real time    3.7732
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9013: real time    3.9265

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3099201E-01  (-0.5892921E-02)
 number of electron     895.9999336 magnetization 
 augmentation part      199.7825751 magnetization 

  free energy =  -0.143043762531E+04  energy without entropy=  -0.143047561872E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0911
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7020: real time    3.7024
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8561: real time    3.8877

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9991843E-02  (-0.1064055E-01)
 number of electron     895.9999336 magnetization 
 augmentation part      199.7795874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7452
  2.2096  1.9950  1.6522  1.6522  1.5060  1.1178  1.1178  1.0927  1.0927  0.9369
  0.9369  0.6392  0.6392  0.7809  0.7809  0.1822  0.4584  0.4584  0.5589  0.5589
  0.4871  0.4871  0.2792  0.2792  0.3571  0.3571  0.4836  0.4836  0.2689  0.3886
  0.3886  0.4121  0.3547  0.3547  0.3340

  free energy =  -0.143044761715E+04  energy without entropy=  -0.143048565192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0686
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4122: real time    3.4126
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5402: real time    3.5747

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4905101E-03  (-0.5619381E-03)
 number of electron     895.9999336 magnetization 
 augmentation part      199.7793102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  2.2007  1.9782  1.6458  1.6458  1.4979  1.1288  1.1288  1.1293  1.1293  0.9330
  0.9330  0.8700  0.8700  0.6423  0.6423  0.1341  0.6044  0.6044  0.4447  0.4447
  0.5050  0.5050  0.2729  0.2729  0.3587  0.3587  0.4550  0.4550  0.4846  0.3843
  0.3843  0.3519  0.3519  0.3453  0.3453  0.4143

  free energy =  -0.143044810766E+04  energy without entropy=  -0.143048608152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3977(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0670
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3128: real time    2.3131
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3751: real time    2.4081

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4602658E-04  (-0.6215986E-04)
 number of electron     895.9999336 magnetization 
 augmentation part      199.7793102 magnetization 

  free energy =  -0.143044815369E+04  energy without entropy=  -0.143048612134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.1948: real time    0.1948
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17205.34162-17104.59899-17056.40790  -194.14783  -390.69964   -75.91439
  Hartree  2516.84741  2673.33079  2665.24339  -174.56212  -296.93124   -52.28931
  E(xc)   -3995.29229 -3995.06383 -3990.63316     3.05458     1.46795     2.74355
  Local    2397.44898  2149.05404  2102.03051   369.84841   681.02771   115.09457
  n-local -2679.10131 -2679.10131 -2679.10131     0.00000     0.00000     0.00000
  augment  1408.45553  1408.45553  1408.45553     0.00000     0.00000     0.00000
  Kinetic 10528.33032 10502.99419 10508.80960    -0.60243     2.67000    11.62175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.28445   -20.56105   -17.23482     3.59061    -2.46522     1.25617
  in kB      -3.04349   -14.60571   -12.24289     2.55062    -1.75119     0.89233
  external pressure =       -9.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      8.70 kB
  Total+kin.    16.021       5.700       4.386       5.007       0.423       1.214


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.44815369 eV

  energy  without entropy=    -1430.48612134  energy(sigma->0) =    -1430.46080957
 
 d Force =-0.2009412E-01[-0.147E+00, 0.106E+00]  d Energy =-0.2051483E-01 0.421E-03
 d Force = 0.9944725E+01[ 0.772E+01, 0.122E+02]  d Ewald  = 0.9944599E+01 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1302


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.448154  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.049466 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5227: real time    0.5911
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4617.14       4592.67

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6009: real time   15.9017


--------------------------------------- Iteration   3978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0665
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7277: real time    3.7281
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8560: real time    3.8839

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3820177E-02  (-0.5651966E-02)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7804427 magnetization 

  free energy =  -0.143045192784E+04  energy without entropy=  -0.143048490661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0750
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6674: real time    3.6678
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7977: real time    3.8377

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9054900E-02  (-0.9740464E-02)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7773816 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7502
  2.1877  1.9729  1.6646  1.6646  1.4813  1.4018  1.4018  1.0948  1.0948  0.9044
  0.9044  0.8527  0.8527  0.7558  0.7558  0.6161  0.6161  0.1438  0.4812  0.4812
  0.5672  0.5672  0.2175  0.5249  0.4553  0.4553  0.3751  0.3751  0.3461  0.3461
  0.3171  0.3171  0.4152  0.4152  0.3882  0.3882  0.3609  0.3467

  free energy =  -0.143046098274E+04  energy without entropy=  -0.143049421094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0675
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4034: real time    3.4037
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5334: real time    3.5658

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4236070E-03  (-0.5351910E-03)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7780255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7492
  2.1084  2.0235  1.7549  1.6794  1.6794  1.4164  1.4164  1.0419  1.0419  0.9125
  0.9125  0.8151  0.8151  0.8417  0.8417  0.6033  0.6033  0.1414  0.5707  0.5707
  0.5041  0.5041  0.4607  0.4607  0.2121  0.5054  0.4163  0.4163  0.3103  0.3103
  0.3471  0.3471  0.4193  0.4193  0.3326  0.3326  0.3858  0.3858  0.3585

  free energy =  -0.143046140634E+04  energy without entropy=  -0.143049434708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3978(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0740
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2126: real time    2.2131
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2855: real time    2.3152

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4267217E-04  (-0.5809075E-04)
 number of electron     895.9999357 magnetization 
 augmentation part      199.7780255 magnetization 

  free energy =  -0.143046144902E+04  energy without entropy=  -0.143049449948E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0353: real time    0.0353
    FORNL :  cpu time    0.5645: real time    0.5648
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0396: real time    0.0398
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.75351-17111.97431-17049.46350  -189.34652  -388.34543   -70.68254
  Hartree  2506.82899  2669.04932  2669.44598  -170.30170  -292.56706   -49.20400
  E(xc)   -3995.43336 -3995.01792 -3990.58744     2.96129     1.35490     2.69184
  Local    2416.33414  2160.63197  2090.68772   361.24161   673.98241   107.49425
  n-local -2679.03403 -2679.03403 -2679.03403     0.00000     0.00000     0.00000
  augment  1408.55661  1408.55661  1408.55661     0.00000     0.00000     0.00000
  Kinetic 10528.71772 10503.37208 10508.35771    -0.84369     2.99699    11.39225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.41492   -20.04776   -17.66843     3.71100    -2.57820     1.69180
  in kB      -3.13617   -14.24109   -12.55091     2.63614    -1.83145     1.20178
  external pressure =       -9.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      8.70 kB
  Total+kin.    15.994       6.103       3.997       5.096       0.136       1.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.46144902 eV

  energy  without entropy=    -1430.49449948  energy(sigma->0) =    -1430.47246584
 
 d Force = 0.1377218E-01[-0.112E+00, 0.139E+00]  d Energy = 0.1329533E-01 0.477E-03
 d Force = 0.9842924E+01[ 0.762E+01, 0.121E+02]  d Ewald  = 0.9842792E+01 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.461449  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.062762 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5245: real time    0.5792
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4619.25       4594.08

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4225: real time   15.6847


--------------------------------------- Iteration   3979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0747
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7829: real time    3.7832
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9109: real time    3.9467

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3896840E-01  (-0.6395988E-02)
 number of electron     895.9999392 magnetization 
 augmentation part      199.7783407 magnetization 

  free energy =  -0.143050037474E+04  energy without entropy=  -0.143052574888E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0904
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7080: real time    3.7083
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.8381: real time    3.8919

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9589131E-02  (-0.1026968E-01)
 number of electron     895.9999392 magnetization 
 augmentation part      199.7732111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7404
  2.1344  1.9166  1.9166  1.4473  1.4473  1.3898  1.3898  0.8481  0.8481  0.9415
  0.9415  0.7751  0.7751  0.6127  0.6127  0.6135  0.6135  0.2163  0.2163  0.5443
  0.5443  0.4940  0.4940  0.4124  0.4124  0.5243  0.3341  0.3341  0.3548  0.3548
  0.4187  0.3993  0.3993  0.3047  0.3226  0.3507

  free energy =  -0.143050996387E+04  energy without entropy=  -0.143053518566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.3362: real time    3.3365
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4655: real time    3.4986

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4459704E-03  (-0.6081198E-03)
 number of electron     895.9999392 magnetization 
 augmentation part      199.7756476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7362
  2.1334  1.9082  1.9082  1.6109  1.4124  1.4124  1.3699  0.8821  0.8821  0.9317
  0.9317  0.7874  0.7874  0.6105  0.6105  0.6520  0.6520  0.2063  0.2063  0.5711
  0.5711  0.4673  0.4673  0.5181  0.3166  0.3166  0.4147  0.4147  0.3821  0.3821
  0.3041  0.3383  0.3383  0.3445  0.3445  0.4257  0.4257

  free energy =  -0.143051040984E+04  energy without entropy=  -0.143053568732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3979(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3688: real time    2.3691
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4315: real time    2.4658

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5146666E-04  (-0.7731578E-04)
 number of electron     895.9999392 magnetization 
 augmentation part      199.7756476 magnetization 

  free energy =  -0.143051046131E+04  energy without entropy=  -0.143053565091E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5637: real time    0.5640
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.00135-17119.46404-17042.41224  -184.34309  -385.66984   -66.65514
  Hartree  2497.38033  2665.01316  2673.27608  -165.96496  -288.55454   -47.28412
  E(xc)   -3995.54919 -3994.93596 -3990.54334     2.84718     1.23447     2.61924
  Local    2434.47801  2172.07914  2079.61536   352.42287   667.14415   102.34883
  n-local -2678.88550 -2678.88550 -2678.88550     0.00000     0.00000     0.00000
  augment  1408.66677  1408.66677  1408.66677     0.00000     0.00000     0.00000
  Kinetic 10528.99493 10503.66122 10507.80845    -1.12344     3.22630    11.06353
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.54747   -19.49669   -18.10589     3.83856    -2.61945     2.09234
  in kB      -3.23033   -13.84964   -12.86167     2.72675    -1.86075     1.48631
  external pressure =       -9.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      8.70 kB
  Total+kin.    15.985       6.518       3.603       5.158      -0.122       1.514


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.51046131 eV

  energy  without entropy=    -1430.53565091  energy(sigma->0) =    -1430.51885784
 
 d Force = 0.4928448E-01[-0.756E-01, 0.174E+00]  d Energy = 0.4901230E-01 0.272E-03
 d Force = 0.9686519E+01[ 0.747E+01, 0.119E+02]  d Ewald  = 0.9686364E+01 0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.510461  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.111774 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5363: real time    0.5882
    FEWALD:  cpu time    0.0087: real time    0.0092

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4620.09       4593.66

    ORTHCH:  cpu time    0.2632: real time    0.2633
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6086: real time   15.9064


--------------------------------------- Iteration   3980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0768
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7269: real time    3.7272
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8572: real time    3.8935

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.7513297E-01  (-0.6213769E-02)
 number of electron     895.9999440 magnetization 
 augmentation part      199.7745085 magnetization 

  free energy =  -0.143058554281E+04  energy without entropy=  -0.143060085422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0733
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6568: real time    3.6571
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8267

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9642444E-02  (-0.1033600E-01)
 number of electron     895.9999440 magnetization 
 augmentation part      199.7704952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7400
  2.1567  1.9031  1.9031  1.7486  1.3996  1.3996  1.3455  1.1029  0.9862  0.9862
  0.7749  0.7749  0.8064  0.8064  0.7606  0.5462  0.5462  0.6237  0.6237  0.5039
  0.5039  0.5912  0.2190  0.2190  0.2157  0.4357  0.4357  0.4524  0.4524  0.4774
  0.3471  0.3471  0.2996  0.3479  0.3479  0.4132  0.3714  0.3367  0.3489

  free energy =  -0.143059518526E+04  energy without entropy=  -0.143061089437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0786
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5670: real time    3.6087

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4733127E-03  (-0.5974166E-03)
 number of electron     895.9999440 magnetization 
 augmentation part      199.7717441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  2.1167  1.9492  1.9492  1.4030  1.4030  1.4068  1.1636  0.9483  0.9483  0.8584
  0.8584  0.6353  0.6353  0.7537  0.5845  0.5845  0.6424  0.6223  0.6223  0.2295
  0.2295  0.2160  0.4757  0.4757  0.4945  0.3021  0.3021  0.3836  0.3836  0.3534
  0.3534  0.3710  0.3710  0.3907  0.3907

  free energy =  -0.143059565857E+04  energy without entropy=  -0.143061129113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3980(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3144: real time    2.3147
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3886: real time    2.4154

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5859591E-04  (-0.7551520E-04)
 number of electron     895.9999440 magnetization 
 augmentation part      199.7717441 magnetization 

  free energy =  -0.143059571717E+04  energy without entropy=  -0.143061141918E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5565: real time    0.5568
    STRESS:  cpu time    0.1933: real time    0.1933
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0402: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.07083-17126.90639-17035.39370  -179.17086  -382.59043   -63.90506
  Hartree  2488.21737  2661.08897  2676.67015  -161.50338  -284.53125   -46.47190
  E(xc)   -3995.64365 -3994.82356 -3990.50520     2.71027     1.10768     2.52639
  Local    2452.10594  2183.27484  2068.92419   343.29523   660.05441    99.65893
  n-local -2678.68448 -2678.68448 -2678.68448     0.00000     0.00000     0.00000
  augment  1408.76466  1408.76466  1408.76466     0.00000     0.00000     0.00000
  Kinetic 10529.17270 10503.92247 10507.22168    -1.42391     3.33034    10.65355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.76976   -18.99496   -18.63419     3.90734    -2.62926     2.46191
  in kB      -3.38824   -13.49322   -13.23695     2.77561    -1.86771     1.74884
  external pressure =      -10.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      8.65 kB
  Total+kin.    15.930       6.882       3.142       5.147      -0.376       1.588


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.59571717 eV

  energy  without entropy=    -1430.61141918  energy(sigma->0) =    -1430.60095117
 
 d Force = 0.8531483E-01[-0.391E-01, 0.210E+00]  d Energy = 0.8525586E-01 0.590E-04
 d Force = 0.9493622E+01[ 0.729E+01, 0.117E+02]  d Ewald  = 0.9493435E+01 0.187E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.595717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.197030 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5345: real time    0.6127
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4620.66       4592.95

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5371: real time   15.8476


--------------------------------------- Iteration   3981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0630
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8414: real time    3.8418
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9692: real time    3.9952

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1093812E+00  (-0.7589210E-02)
 number of electron     895.9999581 magnetization 
 augmentation part      199.7710069 magnetization 

  free energy =  -0.143070503978E+04  energy without entropy=  -0.143071060644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6591: real time    3.6594
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8187

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1159427E-01  (-0.1228302E-01)
 number of electron     895.9999581 magnetization 
 augmentation part      199.7659862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7393
  2.1128  1.9525  1.9525  1.4119  1.4119  1.4177  1.1622  1.0231  1.0231  0.9256
  0.9256  0.6980  0.6980  0.7304  0.7304  0.6263  0.6263  0.6014  0.6014  0.4955
  0.4955  0.2613  0.2613  0.2300  0.4827  0.4827  0.2738  0.3073  0.3885  0.3885
  0.3578  0.3578  0.3502  0.3502  0.4468  0.3974  0.3974

  free energy =  -0.143071663405E+04  energy without entropy=  -0.143072215967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0609
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    3.4412: real time    3.4415
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5723: real time    3.5977

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5457942E-03  (-0.7109356E-03)
 number of electron     895.9999581 magnetization 
 augmentation part      199.7679532 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7419
  2.1143  1.9405  1.9405  1.4358  1.4358  1.3828  1.1682  1.1682  1.1699  0.8730
  0.8730  0.7364  0.7364  0.7892  0.6622  0.6622  0.5822  0.5822  0.6854  0.5532
  0.5532  0.2613  0.2613  0.2370  0.4551  0.4551  0.2821  0.3988  0.3988  0.4644
  0.3088  0.3577  0.3577  0.3507  0.3507  0.3965  0.3965  0.4141

  free energy =  -0.143071717985E+04  energy without entropy=  -0.143072260907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3981(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0700
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.4694: real time    2.4697
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5425: real time    2.5678

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4692249E-04  (-0.9448539E-04)
 number of electron     895.9999581 magnetization 
 augmentation part      199.7679532 magnetization 

  free energy =  -0.143071722677E+04  energy without entropy=  -0.143072263330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5511: real time    0.5513
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.94902-17134.13187-17028.57103  -173.85415  -379.02457   -62.49142
  Hartree  2479.69819  2657.13256  2679.87947  -156.98220  -280.83325   -46.79041
  E(xc)   -3995.70848 -3994.68252 -3990.47308     2.55619     0.98601     2.41726
  Local    2468.95945  2194.26070  2058.62363   333.96061   653.05301    99.48153
  n-local -2678.50334 -2678.50334 -2678.50334     0.00000     0.00000     0.00000
  augment  1408.85781  1408.85781  1408.85781     0.00000     0.00000     0.00000
  Kinetic 10529.20125 10504.15650 10506.63001    -1.74685     3.25502    10.16678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.07563   -18.54164   -19.18800     3.93361    -2.56378     2.78374
  in kB      -3.60551   -13.17121   -13.63035     2.79427    -1.82120     1.97745
  external pressure =      -10.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.56 kB
  Total+kin.    15.832       7.196       2.664       5.076      -0.591       1.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.71722677 eV

  energy  without entropy=    -1430.72263330  energy(sigma->0) =    -1430.71902895
 
 d Force = 0.1214215E+00[-0.264E-02, 0.245E+00]  d Energy = 0.1215096E+00-0.881E-04
 d Force = 0.9281199E+01[ 0.709E+01, 0.115E+02]  d Ewald  = 0.9280977E+01 0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.717227  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.318539 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5228: real time    0.5891
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4621.78       4588.17

    ORTHCH:  cpu time    0.2619: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.8045: real time   16.0431


--------------------------------------- Iteration   3982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0767
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7965: real time    3.7968
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9262: real time    3.9646

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1437835E+00  (-0.7941966E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7657050 magnetization 

  free energy =  -0.143086096330E+04  energy without entropy=  -0.143085634373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0641
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6069: real time    3.6072
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7443: real time    3.7652

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1207105E-01  (-0.1284722E-01)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7597897 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7518
  2.1363  1.9870  1.7868  1.7868  1.3082  1.3082  1.1721  0.9572  0.9572  1.0443
  1.0443  0.8591  0.6307  0.6307  0.6263  0.6263  0.4723  0.4723  0.5528  0.5528
  0.2557  0.2557  0.3868  0.3868  0.3211  0.3211  0.3201  0.3201  0.3976  0.3976
  0.4493  0.4493  0.4218  0.3795  0.3394

  free energy =  -0.143087303436E+04  energy without entropy=  -0.143086829996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0610
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5279: real time    3.5283
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6577: real time    3.6838

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.6030141E-03  (-0.7730148E-03)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7618046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7531
  2.1399  1.9899  1.8448  1.8448  1.3190  1.3190  1.3247  1.0471  1.0471  0.9407
  0.9407  0.6381  0.6381  0.7725  0.6368  0.6368  0.5755  0.5755  0.4687  0.4687
  0.2518  0.2641  0.2641  0.4937  0.4937  0.3200  0.3200  0.4599  0.3551  0.3551
  0.4116  0.4116  0.4223  0.3707  0.3707  0.3792

  free energy =  -0.143087363737E+04  energy without entropy=  -0.143086921956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3982(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0656
    SETDIJ:  cpu time    0.0263: real time    0.0267
     EDDAV:  cpu time    2.4688: real time    2.4690
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.6012: real time    2.6311

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1894814E-04  (-0.1013220E-03)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7616893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.1548  1.9779  1.8148  1.8148  1.4997  1.2457  1.2457  1.2307  1.2307  0.9074
  0.9074  0.9135  0.6414  0.6414  0.6787  0.6787  0.6454  0.6454  0.4717  0.4717
  0.2568  0.2568  0.2879  0.2879  0.4889  0.4889  0.3450  0.3450  0.4284  0.4284
  0.3864  0.3864  0.4588  0.4222  0.3726  0.3823  0.3823

  free energy =  -0.143087365632E+04  energy without entropy=  -0.143086897144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3982(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0739
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    1.9916: real time    1.9918
       DOS:  cpu time    0.0020: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.0552: real time    2.0950

 eigenvalue-minimisations  :   784
 total energy-change (2. order) : 0.5237882E-05  (-0.2644869E-04)
 number of electron     895.9999711 magnetization 
 augmentation part      199.7616893 magnetization 

  free energy =  -0.143087365108E+04  energy without entropy=  -0.143086909250E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.62105-17140.96461-17022.12919  -168.40866  -374.89598   -62.45833
  Hartree  2471.21080  2653.96774  2682.53097  -152.41767  -277.10138   -48.44204
  E(xc)   -3995.76484 -3994.53661 -3990.46902     2.38673     0.87050     2.28873
  Local    2485.56465  2203.87261  2049.12826   324.46048   645.67404   102.04127
  n-local -2678.29425 -2678.29425 -2678.29425     0.00000     0.00000     0.00000
  augment  1408.89097  1408.89097  1408.89097     0.00000     0.00000     0.00000
  Kinetic 10529.04536 10504.35953 10506.04790    -2.08991     2.99470     9.62046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.59984   -18.33611   -19.92584     3.93098    -2.45812     3.05009
  in kB      -3.97789   -13.02520   -14.15449     2.79240    -1.74614     2.16666
  external pressure =      -10.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      8.32 kB
  Total+kin.    15.592       7.320       2.055       4.956      -0.788       1.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.87365108 eV

  energy  without entropy=    -1430.86909250  energy(sigma->0) =    -1430.87213155
 
 d Force = 0.1564830E+00[ 0.322E-01, 0.281E+00]  d Energy = 0.1564243E+00 0.587E-04
 d Force = 0.9063213E+01[ 0.690E+01, 0.112E+02]  d Ewald  = 0.9062947E+01 0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1561


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0104

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.873651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.474964 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5289: real time    0.6687
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4622.34       4586.91

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   17.9382: real time   18.4189


--------------------------------------- Iteration   3983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0939
    SETDIJ:  cpu time    0.0254: real time    0.0261
     EDDAV:  cpu time    3.8435: real time    3.8438
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9707: real time    4.0280

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1783367E+00  (-0.6434397E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7546124 magnetization 

  free energy =  -0.143105199303E+04  energy without entropy=  -0.143103792055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0663
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6398: real time    3.6402
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8010

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1096238E-01  (-0.1177702E-01)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7511698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0312  2.0312  2.0255  1.8916  1.8916  1.2908  1.2908  1.1297  1.1297  0.9270
  0.9270  0.9921  0.8313  0.8313  0.6068  0.6068  0.7185  0.7185  0.4766  0.4766
  0.5214  0.5214  0.2451  0.2451  0.4912  0.4912  0.4088  0.4088  0.4272  0.4272
  0.2972  0.2972  0.3272  0.3272  0.4238  0.3774  0.3774  0.3949  0.3949

  free energy =  -0.143106295541E+04  energy without entropy=  -0.143104903765E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0874
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4121: real time    3.4124
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5566: real time    3.5949

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4821595E-03  (-0.7461329E-03)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7536223 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1082  2.0026  2.0026  1.7243  1.5227  1.2006  1.2006  1.0847  1.0847  0.9330
  0.9330  0.8073  0.8073  0.7323  0.5075  0.5075  0.5618  0.5618  0.6528  0.4587
  0.4587  0.2277  0.4486  0.4486  0.4630  0.3816  0.3816  0.2738  0.3011  0.3011
  0.3140  0.3526  0.3526  0.4003  0.3810

  free energy =  -0.143106343757E+04  energy without entropy=  -0.143104934933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3983(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0635
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.4594: real time    2.4596
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5244: real time    2.5518

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3846594E-04  (-0.9723645E-04)
 number of electron     895.9999806 magnetization 
 augmentation part      199.7536223 magnetization 

  free energy =  -0.143106347604E+04  energy without entropy=  -0.143104942601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.07176-17147.22565-17016.26887  -162.84205  -370.13993   -63.83206
  Hartree  2463.32439  2651.11403  2684.26904  -147.91119  -273.41233   -51.07933
  E(xc)   -3995.80711 -3994.37577 -3990.48234     2.20243     0.75182     2.14604
  Local    2501.39435  2212.53753  2041.10323   314.85444   637.84998   106.98566
  n-local -2678.08951 -2678.08951 -2678.08951     0.00000     0.00000     0.00000
  augment  1408.89577  1408.89577  1408.89577     0.00000     0.00000     0.00000
  Kinetic 10528.67466 10504.52392 10505.51643    -2.42345     2.59855     9.03888
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.31068   -18.25115   -20.68773     3.88018    -2.35191     3.25919
  in kB      -4.48284   -12.96486   -14.69570     2.75632    -1.67070     2.31519
  external pressure =      -10.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      8.00 kB
  Total+kin.    15.231       7.343       1.430       4.776      -0.992       1.455


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.06347604 eV

  energy  without entropy=    -1431.04942601  energy(sigma->0) =    -1431.05879269
 
 d Force = 0.1900402E+00[ 0.660E-01, 0.314E+00]  d Energy = 0.1898250E+00 0.215E-03
 d Force = 0.8852014E+01[ 0.671E+01, 0.110E+02]  d Ewald  = 0.8851695E+01 0.319E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.063476  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.664789 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5260: real time    0.5783
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4624.17       4583.53

    ORTHCH:  cpu time    0.2621: real time    0.2621
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7630: real time   16.0696


--------------------------------------- Iteration   3984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0630
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8088: real time    3.8092
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9362: real time    3.9617

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2102089E+00  (-0.6021058E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7498886 magnetization 

  free energy =  -0.143127364646E+04  energy without entropy=  -0.143125001470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6847: real time    3.6850
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0578
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8416

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1055876E-01  (-0.1137250E-01)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7454338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.1754  2.0705  2.0705  1.7303  1.5311  1.2075  1.2075  1.0848  1.0848  0.9130
  0.9130  0.9215  0.9215  0.8679  0.6108  0.6108  0.5936  0.5936  0.4691  0.4691
  0.5301  0.5301  0.2386  0.4622  0.4622  0.3850  0.3850  0.2846  0.2846  0.3459
  0.3459  0.3323  0.3323  0.3323  0.4346  0.4346  0.3932

  free energy =  -0.143128420522E+04  energy without entropy=  -0.143126062054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0704
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.5188: real time    3.5191
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6500: real time    3.6844

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3541635E-03  (-0.7325475E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7465739 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1500  2.1057  2.1057  1.7432  1.4758  1.2711  1.1744  1.1744  1.0622  1.0225
  1.0225  0.8446  0.8446  0.8337  0.7076  0.7076  0.6439  0.6439  0.4626  0.4626
  0.5161  0.5161  0.4691  0.4691  0.2377  0.3693  0.3693  0.2894  0.2894  0.2957
  0.4318  0.4318  0.3737  0.3737  0.3453  0.3698  0.3698  0.3947

  free energy =  -0.143128455938E+04  energy without entropy=  -0.143126122556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3984(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0629
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4353: real time    2.4355
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5063: real time    2.5257

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1822098E-04  (-0.8135223E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7465739 magnetization 

  free energy =  -0.143128457760E+04  energy without entropy=  -0.143126104778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.28631-17152.73948-17011.19995  -157.15595  -364.70698   -66.61722
  Hartree  2456.09654  2648.49390  2684.89312  -143.37096  -269.75011   -55.01124
  E(xc)   -3995.81704 -3994.19417 -3990.50243     2.01174     0.63334     1.99172
  Local    2516.34067  2220.12948  2034.96280   305.07276   629.54992   114.64378
  n-local -2677.92785 -2677.92785 -2677.92785     0.00000     0.00000     0.00000
  augment  1408.91132  1408.91132  1408.91132     0.00000     0.00000     0.00000
  Kinetic 10528.16907 10504.72072 10505.11342    -2.75277     2.08036     8.42740
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.14508   -18.23756   -21.38105     3.80482    -2.19347     3.43444
  in kB      -5.07556   -12.95520   -15.18820     2.70279    -1.55815     2.43968
  external pressure =      -11.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      7.65 kB
  Total+kin.    14.791       7.305       0.856       4.555      -1.161       1.318


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.28457760 eV

  energy  without entropy=    -1431.26104778  energy(sigma->0) =    -1431.27673433
 
 d Force = 0.2213683E+00[ 0.968E-01, 0.346E+00]  d Energy = 0.2211016E+00 0.267E-03
 d Force = 0.8660156E+01[ 0.654E+01, 0.108E+02]  d Ewald  = 0.8659797E+01 0.360E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.284578  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.885890 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5296: real time    0.7558
    FEWALD:  cpu time    0.0085: real time    0.0308

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4623.47       4582.12

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.8516: real time   16.2845


--------------------------------------- Iteration   3985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0621
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8153: real time    3.8156
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9429: real time    3.9678

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2397437E+00  (-0.4989193E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7422164 magnetization 

  free energy =  -0.143152430306E+04  energy without entropy=  -0.143149070833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0649
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6719: real time    3.6722
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8309

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9086176E-02  (-0.9758539E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7392388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.1278  1.8478  1.8478  1.7630  1.3054  1.3054  1.1566  1.0736  1.0736  0.8712
  0.8712  0.7987  0.7987  0.8053  0.6445  0.6445  0.4839  0.4839  0.6219  0.6219
  0.4752  0.4752  0.3939  0.3939  0.4032  0.4032  0.2515  0.2727  0.3003  0.3125
  0.3577  0.3577  0.3697  0.3697  0.3804

  free energy =  -0.143153338923E+04  energy without entropy=  -0.143149979746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0622
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4517: real time    3.4520
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5887: real time    3.6083

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4059582E-03  (-0.5878626E-03)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7416325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.1689  1.9659  1.8189  1.8189  1.3300  1.3300  1.1384  1.1010  1.1010  0.8784
  0.8784  0.8062  0.8062  0.7429  0.7429  0.7162  0.4868  0.4868  0.5890  0.5890
  0.4675  0.4675  0.4225  0.4225  0.4508  0.4508  0.3685  0.3685  0.2316  0.2738
  0.2738  0.3320  0.3320  0.3536  0.3536  0.3850

  free energy =  -0.143153379519E+04  energy without entropy=  -0.143150036429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3985(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0658
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3376: real time    2.3378
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4110: real time    2.4325

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1114092E-04  (-0.7017040E-04)
 number of electron     895.9999944 magnetization 
 augmentation part      199.7416325 magnetization 

  free energy =  -0.143153380633E+04  energy without entropy=  -0.143150023896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17275.24638-17157.33671-17007.13795  -151.34645  -358.56742   -70.79722
  Hartree  2449.04405  2647.26574  2685.17118  -138.88218  -266.19323   -59.96329
  E(xc)   -3995.79637 -3993.99097 -3990.52772     1.81334     0.51764     1.82358
  Local    2531.07353  2225.47992  2030.28974   295.18024   620.76083   124.67017
  n-local -2677.80590 -2677.80590 -2677.80590     0.00000     0.00000     0.00000
  augment  1408.96553  1408.96553  1408.96553     0.00000     0.00000     0.00000
  Kinetic 10527.46667 10504.86283 10504.76966    -3.05116     1.46092     7.82263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.93033   -18.19103   -21.90693     3.71379    -2.02127     3.55585
  in kB      -5.63338   -12.92215   -15.56177     2.63812    -1.43582     2.52593
  external pressure =      -11.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      7.36 kB
  Total+kin.    14.392       7.280       0.403       4.301      -1.318       1.137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.53380633 eV

  energy  without entropy=    -1431.50023896  energy(sigma->0) =    -1431.52261721
 
 d Force = 0.2496206E+00[ 0.125E+00, 0.375E+00]  d Energy = 0.2492287E+00 0.392E-03
 d Force = 0.8495306E+01[ 0.641E+01, 0.106E+02]  d Ewald  = 0.8494934E+01 0.372E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0967


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.533806  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.135119 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5275: real time    0.5784
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4623.47       4582.27

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6782: real time   15.9381


--------------------------------------- Iteration   3986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0606
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8100: real time    3.8104
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9379: real time    3.9613

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2658662E+00  (-0.4766565E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.7420050 magnetization 

  free energy =  -0.143179966136E+04  energy without entropy=  -0.143175482123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0947
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    3.6595: real time    3.6599
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8503

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8115421E-02  (-0.8803564E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.7332916 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.2120  2.0619  1.8125  1.8125  1.4409  1.4409  1.1477  1.1477  1.0968  0.9409
  0.9409  0.8016  0.8016  0.7357  0.7357  0.5742  0.5742  0.6765  0.6765  0.4815
  0.4815  0.5562  0.5562  0.4191  0.4191  0.3765  0.3765  0.4455  0.2543  0.2712
  0.2712  0.3801  0.3801  0.3411  0.3411  0.3201  0.3659  0.4014

  free energy =  -0.143180777678E+04  energy without entropy=  -0.143176302244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0833
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3004: real time    3.3008
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4310: real time    3.4785

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3472971E-03  (-0.4922692E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      199.7355038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.2227  2.0424  1.8018  1.8018  1.4506  1.4506  1.1558  1.1558  1.0837  0.9533
  0.9533  0.8756  0.8756  0.6850  0.6850  0.6829  0.6829  0.6898  0.6898  0.5023
  0.5023  0.5923  0.3629  0.3629  0.5148  0.3798  0.3798  0.4074  0.4074  0.2530
  0.2848  0.2848  0.2855  0.3715  0.3715  0.4091  0.4091  0.3587  0.3587

  free energy =  -0.143180812408E+04  energy without entropy=  -0.143176339515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3986(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0730
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    2.2743: real time    2.2745
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3489: real time    2.3751

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2430560E-04  (-0.5887554E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      199.7355038 magnetization 

  free energy =  -0.143180814839E+04  energy without entropy=  -0.143176341090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.93230-17160.85432-17004.29362  -145.40564  -351.71465   -76.33250
  Hartree  2442.77125  2646.30012  2684.30304  -134.26084  -262.58321   -65.97104
  E(xc)   -3995.76341 -3993.78338 -3990.55996     1.61323     0.39437     1.64686
  Local    2544.74083  2229.40149  2028.00441   284.99150   611.27275   137.05933
  n-local -2677.70519 -2677.70519 -2677.70519     0.00000     0.00000     0.00000
  augment  1409.00671  1409.00671  1409.00671     0.00000     0.00000     0.00000
  Kinetic 10526.62365 10505.02142 10504.50062    -3.32111     0.81842     7.22383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.88994   -18.24464   -22.37546     3.61714    -1.81231     3.62648
  in kB      -6.31504   -12.96023   -15.89459     2.56947    -1.28739     2.57610
  external pressure =      -11.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      7.01 kB
  Total+kin.    13.872       7.177      -0.008       4.024      -1.442       0.919


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.80814839 eV

  energy  without entropy=    -1431.76341090  energy(sigma->0) =    -1431.79323589
 
 d Force = 0.2746354E+00[ 0.149E+00, 0.400E+00]  d Energy = 0.2743421E+00 0.293E-03
 d Force = 0.8359328E+01[ 0.630E+01, 0.104E+02]  d Ewald  = 0.8358931E+01 0.398E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.808148  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.409461 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5176: real time    0.5713
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4624.31       4583.53

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4635: real time   15.7343


--------------------------------------- Iteration   3987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0656
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7938: real time    3.7941
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9201: real time    3.9486

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2877948E+00  (-0.4732083E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7332634 magnetization 

  free energy =  -0.143209591886E+04  energy without entropy=  -0.143203851376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0700
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6631: real time    3.6635
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7923: real time    3.8284

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7996585E-02  (-0.8738665E-02)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7316643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.2731  2.0056  2.0056  1.5426  1.5426  1.4639  1.1883  1.0789  1.0789  1.0783
  0.7786  0.7786  0.7512  0.7512  0.7417  0.5090  0.5090  0.6377  0.6377  0.3805
  0.3805  0.3320  0.3320  0.4615  0.4615  0.2857  0.3187  0.3187  0.3562  0.3562
  0.4834  0.4834  0.4325  0.4325  0.3706  0.3871

  free energy =  -0.143210391545E+04  energy without entropy=  -0.143204678508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0758
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5399: real time    3.5403
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6696: real time    3.7098

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2983528E-03  (-0.5851952E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7308177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.3284  1.9730  1.9730  1.5425  1.5425  1.4332  1.2485  1.0814  1.0814  1.0511
  0.7802  0.7802  0.7976  0.7976  0.8239  0.6262  0.6262  0.4892  0.4892  0.4765
  0.4765  0.4979  0.4979  0.4012  0.4012  0.3220  0.3220  0.2941  0.2941  0.3547
  0.3547  0.3213  0.4796  0.4184  0.4184  0.3716  0.4223

  free energy =  -0.143210421380E+04  energy without entropy=  -0.143204695162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3987(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0718
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3192: real time    2.3194
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3911: real time    2.4192

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3457616E-04  (-0.6873962E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.7308177 magnetization 

  free energy =  -0.143210424837E+04  energy without entropy=  -0.143204705643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.32403-17163.14286-17002.86754  -139.32345  -344.16606   -83.15951
  Hartree  2436.77706  2646.41925  2682.35493  -129.82870  -258.90453   -72.79745
  E(xc)   -3995.70143 -3993.56520 -3990.59184     1.41300     0.27228     1.45878
  Local    2557.92638  2230.96472  2028.26917   274.84049   601.06890   151.47844
  n-local -2677.62199 -2677.62199 -2677.62199     0.00000     0.00000     0.00000
  augment  1409.08063  1409.08063  1409.08063     0.00000     0.00000     0.00000
  Kinetic 10525.63719 10505.21342 10504.28891    -3.53721     0.17060     6.66356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.85766   -18.28350   -22.71921     3.56413    -1.55882     3.64382
  in kB      -7.00247   -12.98784   -16.13877     2.53181    -1.10732     2.58842
  external pressure =      -12.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.70 kB
  Total+kin.    13.346       7.081      -0.329       3.762      -1.521       0.667


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.10424837 eV

  energy  without entropy=    -1432.04705643  energy(sigma->0) =    -1432.08518439
 
 d Force = 0.2961986E+00[ 0.170E+00, 0.422E+00]  d Energy = 0.2961000E+00 0.986E-04
 d Force = 0.8254291E+01[ 0.622E+01, 0.103E+02]  d Ewald  = 0.8253889E+01 0.402E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.104248  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.705561 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5447: real time    0.6773
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4625.44       4580.02

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7448: real time   16.0964


--------------------------------------- Iteration   3988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0715
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7391: real time    3.7394
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    3.9007

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3072762E+00  (-0.4451900E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7314557 magnetization 

  free energy =  -0.143241149002E+04  energy without entropy=  -0.143234160981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0675
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6467: real time    3.6471
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7772: real time    3.8093

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7553338E-02  (-0.8312315E-02)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7260013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.2747  2.1739  1.9317  1.5712  1.5055  1.5055  1.1819  1.1819  1.1778  1.1017
  0.8862  0.8862  0.7379  0.7379  0.8162  0.5374  0.5374  0.6860  0.6860  0.5617
  0.5617  0.3737  0.3737  0.4743  0.4743  0.5350  0.3217  0.3217  0.4746  0.4746
  0.4722  0.2925  0.2925  0.2881  0.3450  0.3450  0.4062  0.3784  0.3784

  free energy =  -0.143241904336E+04  energy without entropy=  -0.143234902963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0590
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4021: real time    3.4024
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0610
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5414: real time    3.5580

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3223447E-03  (-0.5123927E-03)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7267582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1856  2.1856  1.7136  1.7136  1.4889  1.4889  1.2663  1.2663  1.0539  1.0539
  0.7801  0.7801  0.7892  0.7892  0.5632  0.5632  0.5540  0.5540  0.5801  0.5801
  0.3923  0.3923  0.2545  0.4440  0.4440  0.3006  0.3006  0.3520  0.3520  0.3928
  0.3928  0.4231  0.4231  0.3722  0.3722

  free energy =  -0.143241936571E+04  energy without entropy=  -0.143234934308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3988(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0569
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3195: real time    2.3197
       DOS:  cpu time    0.0017: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    2.3867: real time    2.4040

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5683964E-05  (-0.6638082E-04)
 number of electron     896.0000158 magnetization 
 augmentation part      199.7267582 magnetization 

  free energy =  -0.143241937139E+04  energy without entropy=  -0.143234932453E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17297.40212-17164.06808-17003.04014  -133.08788  -335.96708   -91.19113
  Hartree  2431.55015  2646.79054  2678.99296  -125.48081  -255.26338   -80.65502
  E(xc)   -3995.61968 -3993.35259 -3990.64225     1.21916     0.15138     1.26389
  Local    2570.08440  2230.83372  2031.54224   264.63644   590.27731   168.06053
  n-local -2677.55088 -2677.55088 -2677.55088     0.00000     0.00000     0.00000
  augment  1409.15205  1409.15205  1409.15205     0.00000     0.00000     0.00000
  Kinetic 10524.47593 10505.38915 10504.14682    -3.70221    -0.45658     6.13432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.94162   -18.43758   -23.03067     3.58470    -1.25835     3.61259
  in kB      -7.77247   -13.09728   -16.36002     2.54642    -0.89388     2.56624
  external pressure =      -12.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      6.34 kB
  Total+kin.    12.735       6.903      -0.628       3.539      -1.550       0.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41937139 eV

  energy  without entropy=    -1432.34932453  energy(sigma->0) =    -1432.39602244
 
 d Force = 0.3150923E+00[ 0.189E+00, 0.441E+00]  d Energy = 0.3151230E+00-0.308E-04
 d Force = 0.8176551E+01[ 0.617E+01, 0.102E+02]  d Ewald  = 0.8176140E+01 0.411E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.419371  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.020684 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5286: real time    0.5892
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4625.72       4579.17

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5155: real time   15.7459


--------------------------------------- Iteration   3989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0866
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7725: real time    3.7728
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9000: real time    3.9500

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3220311E+00  (-0.5686400E-02)
 number of electron     896.0000095 magnetization 
 augmentation part      199.7257184 magnetization 

  free energy =  -0.143274139684E+04  energy without entropy=  -0.143265958564E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0765
    SETDIJ:  cpu time    0.0241: real time    0.0248
     EDDAV:  cpu time    3.6431: real time    3.6434
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7721: real time    3.8129

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8959484E-02  (-0.9680363E-02)
 number of electron     896.0000096 magnetization 
 augmentation part      199.7214918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2032  2.1178  1.8493  1.6912  1.6089  1.6089  1.2449  1.2449  1.1731  1.1731
  0.7773  0.7773  0.8553  0.7856  0.7856  0.6864  0.6864  0.5510  0.5510  0.5094
  0.5094  0.3900  0.3900  0.2330  0.4743  0.4743  0.2852  0.3340  0.3340  0.4640
  0.4036  0.4036  0.3274  0.3527  0.3527  0.4024  0.4024

  free energy =  -0.143275035633E+04  energy without entropy=  -0.143266887335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0702
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4714: real time    3.4717
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6112: real time    3.6361

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4023323E-03  (-0.5949738E-03)
 number of electron     896.0000096 magnetization 
 augmentation part      199.7212081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.1006  2.0422  2.0422  1.9174  1.5142  1.5142  1.3028  1.3028  1.2529  1.2529
  0.7651  0.7651  0.8628  0.7885  0.7885  0.7224  0.7224  0.5147  0.5147  0.5176
  0.5176  0.2295  0.5154  0.5154  0.3947  0.3947  0.3279  0.3279  0.3058  0.3122
  0.3656  0.3656  0.4816  0.3519  0.4116  0.4116  0.3970  0.4311

  free energy =  -0.143275075866E+04  energy without entropy=  -0.143266906650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3989(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0633
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3184: real time    2.3187
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3891: real time    2.4093

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3158751E-04  (-0.7282993E-04)
 number of electron     896.0000096 magnetization 
 augmentation part      199.7212081 magnetization 

  free energy =  -0.143275079025E+04  energy without entropy=  -0.143266922664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5674: real time    0.5677
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.14904-17163.51635-17004.96503  -126.68696  -327.18943  -100.31942
  Hartree  2426.10660  2648.65212  2674.73733  -121.10463  -251.57448   -89.27814
  E(xc)   -3995.52575 -3993.15627 -3990.71232     1.03284     0.03341     1.06539
  Local    2582.19751  2227.62523  2037.42193   254.24705   578.85749   186.43685
  n-local -2677.45472 -2677.45472 -2677.45472     0.00000     0.00000     0.00000
  augment  1409.19240  1409.19240  1409.19240     0.00000     0.00000     0.00000
  Kinetic 10523.14330 10505.55227 10504.01785    -3.81092    -1.04448     5.65337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.12119   -18.73680   -23.39404     3.67739    -0.91749     3.55804
  in kB      -8.61038   -13.30984   -16.61815     2.61226    -0.65174     2.52748
  external pressure =      -12.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.90 kB
  Total+kin.    12.052       6.626      -0.963       3.356      -1.529       0.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75079025 eV

  energy  without entropy=    -1432.66922664  energy(sigma->0) =    -1432.72360238
 
 d Force = 0.3316140E+00[ 0.205E+00, 0.458E+00]  d Energy = 0.3314189E+00 0.195E-03
 d Force = 0.8120655E+01[ 0.614E+01, 0.101E+02]  d Ewald  = 0.8120270E+01 0.385E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.750790  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.352103 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5383: real time    0.5963
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4628.67       4579.73

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6262: real time   15.8934


--------------------------------------- Iteration   3990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0657
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7527: real time    3.7530
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8799: real time    3.9085

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3353972E+00  (-0.6296993E-02)
 number of electron     895.9999877 magnetization 
 augmentation part      199.7195216 magnetization 

  free energy =  -0.143308615585E+04  energy without entropy=  -0.143299644812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6649: real time    3.6652
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8031: real time    3.8282

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9410696E-02  (-0.1007344E-01)
 number of electron     895.9999877 magnetization 
 augmentation part      199.7157971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.3071  2.1443  2.1443  1.8519  1.5467  1.3585  1.3585  1.1772  0.9723  0.9723
  0.8016  0.8016  0.7842  0.7842  0.5354  0.5354  0.5904  0.5904  0.5950  0.4498
  0.4498  0.2439  0.3856  0.3856  0.3174  0.3174  0.3025  0.4648  0.4648  0.3495
  0.3958  0.3958  0.3799  0.3799  0.4166

  free energy =  -0.143309556655E+04  energy without entropy=  -0.143300577896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5449: real time    3.5454
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6849: real time    3.7091

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3891353E-03  (-0.6228428E-03)
 number of electron     895.9999877 magnetization 
 augmentation part      199.7152621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.3264  2.1360  2.1360  2.0779  1.5370  1.3749  1.3749  1.1615  0.9675  0.9675
  0.8436  0.8436  0.7962  0.7962  0.5721  0.5721  0.6477  0.6168  0.6168  0.2316
  0.4311  0.4311  0.4407  0.4407  0.3202  0.3202  0.4643  0.4260  0.4260  0.3833
  0.3833  0.3087  0.3704  0.3704  0.3579  0.3990

  free energy =  -0.143309595568E+04  energy without entropy=  -0.143300618681E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3990(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0904
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3219: real time    2.3222
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3820: real time    2.4399

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2208269E-04  (-0.7504840E-04)
 number of electron     895.9999877 magnetization 
 augmentation part      199.7152621 magnetization 

  free energy =  -0.143309597777E+04  energy without entropy=  -0.143300604555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5534: real time    0.5537
    STRESS:  cpu time    0.2054: real time    0.2054
    FORCOR:  cpu time    0.0669: real time    0.0670
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.55029-17161.39658-17008.75834  -120.11003  -317.93024  -110.41570
  Hartree  2420.99566  2650.91392  2669.48986  -116.66154  -247.75259   -98.51220
  E(xc)   -3995.42771 -3992.98466 -3990.79339     0.85766    -0.08030     0.86693
  Local    2593.60585  2222.35363  2046.12300   243.62090   566.78651   206.35247
  n-local -2677.32815 -2677.32815 -2677.32815     0.00000     0.00000     0.00000
  augment  1409.20575  1409.20575  1409.20575     0.00000     0.00000     0.00000
  Kinetic 10521.69952 10505.74392 10503.87853    -3.86351    -1.57462     5.21025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.43084   -19.12365   -23.81422     3.84347    -0.55124     3.50175
  in kB      -9.54071   -13.58464   -16.91663     2.73024    -0.39158     2.48750
  external pressure =      -13.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      5.41 kB
  Total+kin.    11.267       6.293      -1.340       3.219      -1.463      -0.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.09597777 eV

  energy  without entropy=    -1433.00604555  energy(sigma->0) =    -1433.06600036
 
 d Force = 0.3454546E+00[ 0.219E+00, 0.472E+00]  d Energy = 0.3451875E+00 0.267E-03
 d Force = 0.8075143E+01[ 0.611E+01, 0.100E+02]  d Ewald  = 0.8074800E+01 0.343E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0963


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.095978  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.697290 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5247: real time    0.5821
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4627.83       4579.59

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6950: real time   15.9576


--------------------------------------- Iteration   3991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0617
    SETDIJ:  cpu time    0.0245: real time    0.0389
     EDDAV:  cpu time    3.8194: real time    3.8418
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9454: real time    4.0067

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3455388E+00  (-0.6331766E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7127855 magnetization 

  free energy =  -0.143344149452E+04  energy without entropy=  -0.143334759381E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0646
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6207: real time    3.6210
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7587: real time    3.7803

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1004913E-01  (-0.1080636E-01)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7088737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.3262  2.1924  2.1924  2.0617  1.5239  1.4178  1.4178  1.1769  1.0006  1.0006
  0.9152  0.9152  0.7731  0.7731  0.6960  0.6960  0.5918  0.5918  0.6575  0.5623
  0.5623  0.4458  0.4458  0.4130  0.4130  0.2445  0.2631  0.4027  0.4027  0.4610
  0.3115  0.3238  0.3238  0.4031  0.4031  0.3470  0.3867  0.3867

  free energy =  -0.143345154365E+04  energy without entropy=  -0.143335778532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5333: real time    3.5336
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6731: real time    3.6937

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4465076E-03  (-0.6735907E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7091118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.3261  2.1360  2.1360  2.0737  1.5065  1.4285  1.4285  1.2656  1.0529  1.0529
  0.9097  0.9097  0.8114  0.8114  0.7204  0.7204  0.6294  0.6294  0.6463  0.5131
  0.5131  0.4941  0.4941  0.4185  0.4185  0.2366  0.4161  0.4161  0.2968  0.2968
  0.2995  0.3513  0.3513  0.4374  0.4121  0.4121  0.3590  0.3808  0.3808

  free energy =  -0.143345199015E+04  energy without entropy=  -0.143335844646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3991(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0624
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3317: real time    2.3319
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3945: real time    2.4212

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1440480E-05  (-0.8063832E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.7091118 magnetization 

  free energy =  -0.143345199159E+04  energy without entropy=  -0.143335846609E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.59473-17157.64545-17014.49270  -113.34477  -308.31198  -121.33557
  Hartree  2416.62330  2653.82941  2662.49311  -112.25156  -244.00216  -108.21839
  E(xc)   -3995.30797 -3992.82569 -3990.88124     0.69340    -0.18888     0.66822
  Local    2603.95981  2214.76247  2058.54273   232.88690   554.36223   227.41648
  n-local -2677.15860 -2677.15860 -2677.15860     0.00000     0.00000     0.00000
  augment  1409.23676  1409.23676  1409.23676     0.00000     0.00000     0.00000
  Kinetic 10520.12234 10505.92295 10503.73877    -3.90523    -2.00930     4.81156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.75056   -19.50961   -24.15265     4.07874    -0.15010     3.34230
  in kB     -10.47818   -13.85881   -17.15703     2.89737    -0.10662     2.37423
  external pressure =      -13.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.93 kB
  Total+kin.    10.465       5.971      -1.658       3.126      -1.342      -0.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.45199159 eV

  energy  without entropy=    -1433.35846609  energy(sigma->0) =    -1433.42081643
 
 d Force = 0.3563632E+00[ 0.230E+00, 0.483E+00]  d Energy = 0.3560138E+00 0.349E-03
 d Force = 0.8027971E+01[ 0.608E+01, 0.998E+01]  d Ewald  = 0.8027676E+01 0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.451992  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.053304 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5326: real time    0.5921
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4627.12       4580.72

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7306: real time   15.9976


--------------------------------------- Iteration   3992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0658
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7382: real time    3.7387
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8739: real time    3.8963

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3542696E+00  (-0.4926683E-02)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7062486 magnetization 

  free energy =  -0.143380625976E+04  energy without entropy=  -0.143371449970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0756
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6741: real time    3.6747
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8463

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8480201E-02  (-0.9220369E-02)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7045989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.3417  2.1735  2.1735  1.9718  1.6605  1.4187  1.0392  1.0392  0.9376  0.9376
  1.0063  0.8798  0.8504  0.8504  0.7635  0.7635  0.5656  0.5656  0.5774  0.5774
  0.4205  0.4205  0.2624  0.2624  0.3563  0.3563  0.5059  0.4877  0.4247  0.4247
  0.3801  0.3801  0.3485  0.3485  0.3495  0.3672

  free energy =  -0.143381473996E+04  energy without entropy=  -0.143372270193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0852
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.4391: real time    3.4395
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5859: real time    3.6216

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3917669E-03  (-0.5701540E-03)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7037404 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.3454  2.1657  2.1657  1.9284  1.7108  1.4352  1.1592  1.1592  0.9217  0.9217
  0.9692  0.8411  0.8411  0.8485  0.7683  0.7683  0.6777  0.6777  0.5594  0.5594
  0.4206  0.4206  0.4160  0.4160  0.3603  0.3603  0.4694  0.2850  0.2863  0.3225
  0.3225  0.3722  0.3722  0.4130  0.4130  0.3814  0.3540

  free energy =  -0.143381513172E+04  energy without entropy=  -0.143372334545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3992(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0657
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3051: real time    2.3054
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3702: real time    2.3996

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1142698E-04  (-0.7343323E-04)
 number of electron     895.9999544 magnetization 
 augmentation part      199.7037404 magnetization 

  free energy =  -0.143381514315E+04  energy without entropy=  -0.143372326652E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.27364-17152.22861-17022.19425  -106.38234  -298.47845  -132.91807
  Hartree  2412.96361  2658.01629  2654.15801  -107.84652  -240.43709  -118.16947
  E(xc)   -3995.16035 -3992.67410 -3990.96395     0.53673    -0.29200     0.47141
  Local    2613.30264  2204.23642  2074.33705   221.95038   541.80915   249.28650
  n-local -2676.95611 -2676.95611 -2676.95611     0.00000     0.00000     0.00000
  augment  1409.31591  1409.31591  1409.31591     0.00000     0.00000     0.00000
  Kinetic 10518.43327 10506.13275 10503.61229    -3.91671    -2.34959     4.47406
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.00615   -19.78894   -24.32253     4.34154     0.25204     3.14443
  in kB     -11.37010   -14.05724   -17.27771     3.08405     0.17904     2.23367
  external pressure =      -14.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.52 kB
  Total+kin.     9.693       5.737      -1.858       3.051      -1.187      -0.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.81514315 eV

  energy  without entropy=    -1433.72326652  energy(sigma->0) =    -1433.78451761
 
 d Force = 0.3635869E+00[ 0.236E+00, 0.491E+00]  d Energy = 0.3631516E+00 0.435E-03
 d Force = 0.7963795E+01[ 0.603E+01, 0.990E+01]  d Ewald  = 0.7963558E+01 0.237E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.815143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.416456 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5260: real time    0.5744
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4626.56       4580.58

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5823: real time   15.8282


--------------------------------------- Iteration   3993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0840
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7001: real time    3.7006
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8324: real time    3.8767

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3569693E+00  (-0.4888244E-02)
 number of electron     895.9999486 magnetization 
 augmentation part      199.7078512 magnetization 

  free energy =  -0.143417210102E+04  energy without entropy=  -0.143408659308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6072: real time    3.6077
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7490: real time    3.7732

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8575495E-02  (-0.9283836E-02)
 number of electron     895.9999486 magnetization 
 augmentation part      199.7018211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.3448  2.1567  2.1567  2.0356  1.7661  1.4911  1.2403  1.2403  0.9410  0.9410
  0.9612  0.8793  0.8793  0.8460  0.7923  0.7923  0.6786  0.6786  0.6834  0.6834
  0.2116  0.4861  0.4861  0.4253  0.4253  0.2427  0.3643  0.3643  0.4634  0.4634
  0.4126  0.4126  0.3241  0.3470  0.3470  0.3433  0.3923  0.3923  0.3836

  free energy =  -0.143418067652E+04  energy without entropy=  -0.143409515241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0650
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.4854: real time    3.4858
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0627
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6272: real time    3.6488

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4101915E-03  (-0.5452991E-03)
 number of electron     895.9999486 magnetization 
 augmentation part      199.7012157 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.1932  2.1932  2.1659  1.9939  1.9939  1.4143  1.1797  1.1797  0.9794  0.9794
  0.9573  0.8614  0.8614  0.6526  0.6526  0.6711  0.6099  0.6099  0.1785  0.4252
  0.4252  0.4674  0.4674  0.3846  0.3846  0.2644  0.2893  0.4638  0.4217  0.4217
  0.3553  0.3553  0.3523  0.3865  0.3865

  free energy =  -0.143418108671E+04  energy without entropy=  -0.143409576370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3993(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0675
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2282: real time    2.2285
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2910: real time    2.3264

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4429340E-04  (-0.5857337E-04)
 number of electron     895.9999486 magnetization 
 augmentation part      199.7012157 magnetization 

  free energy =  -0.143418113100E+04  energy without entropy=  -0.143409570578E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.58124-17145.14379-17031.83794   -99.21657  -288.59127  -144.99140
  Hartree  2409.21556  2662.71298  2644.91490  -103.46991  -236.91641  -128.31643
  E(xc)   -3995.00020 -3992.54300 -3991.05528     0.39547    -0.38884     0.28612
  Local    2622.34269  2191.46687  2092.89594   210.87097   529.08902   271.77407
  n-local -2676.70908 -2676.70908 -2676.70908     0.00000     0.00000     0.00000
  augment  1409.40557  1409.40557  1409.40557     0.00000     0.00000     0.00000
  Kinetic 10516.68160 10506.37351 10503.52434    -3.93726    -2.58550     4.19363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.27657   -20.06841   -24.49302     4.64271     0.60701     2.94599
  in kB     -12.27256   -14.25576   -17.39882     3.29799     0.43119     2.09271
  external pressure =      -14.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.12 kB
  Total+kin.     8.893       5.517      -2.056       3.007      -1.029      -1.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.18113100 eV

  energy  without entropy=    -1434.09570578  energy(sigma->0) =    -1434.15265593
 
 d Force = 0.3662203E+00[ 0.238E+00, 0.495E+00]  d Energy = 0.3659879E+00 0.232E-03
 d Force = 0.7866908E+01[ 0.594E+01, 0.980E+01]  d Ewald  = 0.7866720E+01 0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.181131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.782444 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5388: real time    0.6698
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36874.27 KBytes
  max/ min on nodes  :       4623.89       4580.16

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4508: real time   15.8052


--------------------------------------- Iteration   3994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0656
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7352: real time    3.7355
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8642: real time    3.8921

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3540689E+00  (-0.5235236E-02)
 number of electron     895.9999461 magnetization 
 augmentation part      199.7025950 magnetization 

  free energy =  -0.143453515563E+04  energy without entropy=  -0.143445960886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0867
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6400: real time    3.6403
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7676: real time    3.8203

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8695493E-02  (-0.9433037E-02)
 number of electron     895.9999461 magnetization 
 augmentation part      199.6964410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8247
  2.2140  2.1936  2.1936  1.9930  1.9930  1.4833  1.2208  1.2208  1.0477  0.9807
  0.9807  0.8299  0.8299  0.8371  0.8371  0.7850  0.6735  0.5944  0.5944  0.4490
  0.4490  0.2255  0.5203  0.5151  0.4515  0.4515  0.3869  0.3869  0.2763  0.2763
  0.4098  0.4098  0.3540  0.3540  0.3521  0.3521  0.3896

  free energy =  -0.143454385112E+04  energy without entropy=  -0.143446814140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0811
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4886: real time    3.4889
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6289: real time    3.6649

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3931497E-03  (-0.5794247E-03)
 number of electron     895.9999461 magnetization 
 augmentation part      199.6978669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.2483  2.2483  2.1872  2.0035  2.0035  1.5030  1.5030  1.0294  1.0294  1.0190
  0.9819  0.9819  0.8048  0.8048  0.8481  0.8481  0.7015  0.6435  0.6435  0.5978
  0.2249  0.4341  0.4341  0.4688  0.4688  0.2779  0.2779  0.3835  0.3835  0.3342
  0.3342  0.4400  0.4400  0.4010  0.4010  0.3497  0.4073  0.3718

  free energy =  -0.143454424427E+04  energy without entropy=  -0.143446859483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3994(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0650
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2357: real time    2.2359
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2995: real time    2.3285

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1955077E-04  (-0.6683878E-04)
 number of electron     895.9999461 magnetization 
 augmentation part      199.6978669 magnetization 

  free energy =  -0.143454426382E+04  energy without entropy=  -0.143446850218E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17332.51391-17136.42124-17043.34728   -91.84492  -278.82422  -157.37463
  Hartree  2406.00893  2668.49672  2634.78043   -99.06255  -233.59571  -138.54737
  E(xc)   -3994.83353 -3992.44105 -3991.15969     0.27078    -0.46912     0.11182
  Local    2630.57947  2176.04838  2114.29281   199.57593   516.57435   294.53538
  n-local -2676.47043 -2676.47043 -2676.47043     0.00000     0.00000     0.00000
  augment  1409.48934  1409.48934  1409.48934     0.00000     0.00000     0.00000
  Kinetic 10514.85813 10506.63040 10503.40036    -3.96775    -2.73259     3.98102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.51349   -20.29936   -24.64593     4.97148     0.95271     2.70622
  in kB     -13.15121   -14.41982   -17.50744     3.53153     0.67677     1.92239
  external pressure =      -15.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.73 kB
  Total+kin.     8.096       5.346      -2.241       2.990      -0.838      -1.407


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.54426382 eV

  energy  without entropy=    -1434.46850218  energy(sigma->0) =    -1434.51900994
 
 d Force = 0.3632006E+00[ 0.233E+00, 0.493E+00]  d Energy = 0.3631328E+00 0.678E-04
 d Force = 0.7719458E+01[ 0.579E+01, 0.965E+01]  d Ewald  = 0.7719338E+01 0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0314

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.544264  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.145576 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5421: real time    0.8999
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4623.47       4583.95

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5412: real time   16.1466


--------------------------------------- Iteration   3995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0661
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7984: real time    3.7988
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0030: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.9301: real time    3.9543

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3440872E+00  (-0.5850444E-02)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6986115 magnetization 

  free energy =  -0.143488833144E+04  energy without entropy=  -0.143482323309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0759
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6296: real time    3.6300
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0601
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7591: real time    3.8008

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9446368E-02  (-0.1011481E-01)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6905841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2353  2.2353  2.0080  2.0080  1.9109  1.0737  1.0737  1.1584  1.1584  1.0344
  1.0344  0.8767  0.8767  0.6671  0.6671  0.6992  0.6992  0.5151  0.5151  0.4357
  0.4357  0.2420  0.3732  0.3732  0.3020  0.3020  0.3017  0.4670  0.4195  0.4195
  0.3846  0.3846  0.4016  0.4016  0.3611

  free energy =  -0.143489777780E+04  energy without entropy=  -0.143483318480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0770
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4492: real time    3.4495
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5970: real time    3.6199

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4608496E-03  (-0.5534585E-03)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6928584 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.2253  2.2253  2.0406  2.0406  1.8022  1.4346  1.0837  1.0837  1.1392  0.9774
  0.9774  0.8759  0.8759  0.6708  0.6708  0.6936  0.6936  0.5518  0.5518  0.4511
  0.4511  0.5239  0.4184  0.4184  0.2456  0.3711  0.3711  0.2905  0.3035  0.3035
  0.4716  0.3867  0.3867  0.4200  0.3867  0.3614

  free energy =  -0.143489823865E+04  energy without entropy=  -0.143483342287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3995(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0635
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2542: real time    2.2545
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3254: real time    2.3457

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3518601E-04  (-0.6214704E-04)
 number of electron     895.9999486 magnetization 
 augmentation part      199.6928584 magnetization 

  free energy =  -0.143489827384E+04  energy without entropy=  -0.143483353871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.07256-17126.12201-17056.59329   -84.26986  -269.35908  -169.88348
  Hartree  2403.05337  2675.01673  2623.52316   -94.47755  -230.47993  -148.60481
  E(xc)   -3994.67801 -3992.37907 -3991.28706     0.16807    -0.53613    -0.04626
  Local    2638.14182  2158.25238  2138.51638   187.97178   504.37795   317.15665
  n-local -2676.20887 -2676.20887 -2676.20887     0.00000     0.00000     0.00000
  augment  1409.52820  1409.52820  1409.52820     0.00000     0.00000     0.00000
  Kinetic 10513.03203 10506.93195 10503.29163    -4.03175    -2.78653     3.85047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.83549   -20.61217   -24.86133     5.36068     1.21627     2.47257
  in kB     -14.09031   -14.64203   -17.66045     3.80800     0.86399     1.75641
  external pressure =      -15.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.29 kB
  Total+kin.     7.215       5.133      -2.466       3.026      -0.664      -1.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.89827384 eV

  energy  without entropy=    -1434.83353871  energy(sigma->0) =    -1434.87669546
 
 d Force = 0.3540017E+00[ 0.223E+00, 0.485E+00]  d Energy = 0.3540100E+00-0.835E-05
 d Force = 0.7505665E+01[ 0.557E+01, 0.944E+01]  d Ewald  = 0.7505586E+01 0.786E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1166


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.898274  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.499586 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5304: real time    0.6554
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4622.48       4584.52

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5638: real time   15.8965


--------------------------------------- Iteration   3996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6696: real time    3.6708
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7978: real time    3.8245

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3285268E+00  (-0.4913857E-02)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6902118 magnetization 

  free energy =  -0.143522676541E+04  energy without entropy=  -0.143517278892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0715
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6237: real time    3.6240
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.7894

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9030124E-02  (-0.9665991E-02)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6866589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8178
  2.2712  2.2712  2.0122  2.0346  2.0346  1.4241  1.0703  1.0703  1.0783  1.0783
  1.0176  1.0176  0.9158  0.8003  0.8003  0.6852  0.6852  0.6696  0.6696  0.4839
  0.4839  0.5454  0.2953  0.2953  0.3983  0.3983  0.4995  0.2845  0.2845  0.4245
  0.4245  0.3445  0.3445  0.3780  0.3780  0.4236  0.3917  0.3917

  free energy =  -0.143523579554E+04  energy without entropy=  -0.143518140340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0762
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4409: real time    3.4414
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5688: real time    3.6109

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4265748E-03  (-0.5567869E-03)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6882217 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.2666  2.2666  2.0454  2.0636  2.0636  1.4246  1.1360  1.1360  1.0613  1.0613
  0.9873  0.9873  0.9547  0.8081  0.8081  0.6836  0.6836  0.6667  0.6667  0.5327
  0.5327  0.5477  0.4687  0.4687  0.4993  0.3853  0.3853  0.3744  0.3744  0.2911
  0.2911  0.2716  0.2941  0.3931  0.3931  0.4182  0.3886  0.3516  0.3516

  free energy =  -0.143523622211E+04  energy without entropy=  -0.143518194088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3996(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0731
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2510: real time    2.2512
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3269: real time    2.3524

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2187369E-04  (-0.6030351E-04)
 number of electron     895.9999521 magnetization 
 augmentation part      199.6882217 magnetization 

  free energy =  -0.143523624399E+04  energy without entropy=  -0.143518188418E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.26272-17114.33965-17071.39875   -76.49577  -260.37942  -182.33161
  Hartree  2400.64323  2682.32481  2611.41063   -89.78891  -227.71775  -158.34449
  E(xc)   -3994.52270 -3992.34400 -3991.42875     0.08309    -0.58656    -0.18742
  Local    2644.81297  2138.28590  2165.18648   176.05413   492.85384   339.27089
  n-local -2675.95504 -2675.95504 -2675.95504     0.00000     0.00000     0.00000
  augment  1409.56752  1409.56752  1409.56752     0.00000     0.00000     0.00000
  Kinetic 10511.23863 10507.24112 10503.18340    -4.10695    -2.77149     3.79695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.10960   -20.85083   -25.06599     5.74558     1.39862     2.20432
  in kB     -14.99537   -14.81156   -17.80583     4.08142     0.99352     1.56586
  external pressure =      -15.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      2.88 kB
  Total+kin.     6.342       4.988      -2.677       3.075      -0.504      -1.935


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23624399 eV

  energy  without entropy=    -1435.18188418  energy(sigma->0) =    -1435.21812405
 
 d Force = 0.3380904E+00[ 0.205E+00, 0.471E+00]  d Energy = 0.3379701E+00 0.120E-03
 d Force = 0.7213439E+01[ 0.527E+01, 0.915E+01]  d Ewald  = 0.7213410E+01 0.296E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.236244  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.837557 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5156: real time    0.5794
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4624.31       4586.06

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3891: real time   15.6631


--------------------------------------- Iteration   3997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0840
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7035: real time    3.7041
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8315: real time    3.8833

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3068382E+00  (-0.4002225E-02)
 number of electron     895.9999668 magnetization 
 augmentation part      199.6902879 magnetization 

  free energy =  -0.143554306028E+04  energy without entropy=  -0.143549667019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.1134
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6364: real time    3.6368
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8398

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8251546E-02  (-0.8841999E-02)
 number of electron     895.9999668 magnetization 
 augmentation part      199.6873819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.3582  2.2427  1.9062  1.7738  1.7738  1.3171  1.3171  1.1658  1.1658  0.9791
  0.9791  0.7845  0.7845  0.8232  0.6898  0.6898  0.7461  0.5855  0.5855  0.4715
  0.4715  0.4941  0.4941  0.2507  0.3876  0.3876  0.3005  0.3005  0.4226  0.4226
  0.3532  0.3532  0.3754  0.3754  0.3077  0.3054

  free energy =  -0.143555131182E+04  energy without entropy=  -0.143550505141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0687
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4128: real time    3.4131
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5516: real time    3.5765

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3127946E-03  (-0.5070524E-03)
 number of electron     895.9999668 magnetization 
 augmentation part      199.6868194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.4058  2.2439  1.9272  1.8320  1.8320  1.3544  1.3544  1.1877  1.1877  0.9568
  0.9568  0.8606  0.7946  0.7946  0.7024  0.7024  0.6562  0.6562  0.6461  0.5220
  0.5220  0.4219  0.4219  0.2498  0.4163  0.4163  0.3002  0.3002  0.3332  0.3332
  0.3003  0.4353  0.4353  0.3479  0.3696  0.3696  0.4782

  free energy =  -0.143555162462E+04  energy without entropy=  -0.143550557636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3997(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0683
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2186: real time    2.2188
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2826: real time    2.3148

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1213605E-04  (-0.5748605E-04)
 number of electron     895.9999668 magnetization 
 augmentation part      199.6868194 magnetization 

  free energy =  -0.143555163675E+04  energy without entropy=  -0.143550577737E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.09482-17101.19551-17087.54528   -68.53201  -252.06570  -194.53551
  Hartree  2398.85780  2690.15027  2598.56433   -85.03173  -225.49745  -167.79670
  E(xc)   -3994.36235 -3992.32225 -3991.57730     0.01567    -0.61401    -0.31202
  Local    2650.54430  2116.56877  2193.97872   163.85574   482.39564   360.69967
  n-local -2675.74659 -2675.74659 -2675.74659     0.00000     0.00000     0.00000
  augment  1409.63452  1409.63452  1409.63452     0.00000     0.00000     0.00000
  Kinetic 10509.57224 10507.58214 10503.13548    -4.17415    -2.69211     3.84499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.22637   -20.96012   -25.18759     6.13352     1.52636     1.90043
  in kB     -15.78869   -14.88920   -17.89221     4.35700     1.08426     1.34999
  external pressure =      -16.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      2.56 kB
  Total+kin.     5.553       4.948      -2.819       3.146      -0.339      -2.188


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.55163675 eV

  energy  without entropy=    -1435.50577737  energy(sigma->0) =    -1435.53635029
 
 d Force = 0.3156420E+00[ 0.181E+00, 0.450E+00]  d Energy = 0.3153928E+00 0.249E-03
 d Force = 0.6834935E+01[ 0.488E+01, 0.879E+01]  d Ewald  = 0.6834932E+01 0.331E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.551637  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.152949 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5422: real time    0.6161
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4626.70       4587.75

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4110: real time   15.7277


--------------------------------------- Iteration   3998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0712
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7392: real time    3.7396
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8711: real time    3.9009

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2803168E+00  (-0.3036634E-02)
 number of electron     895.9999904 magnetization 
 augmentation part      199.6905162 magnetization 

  free energy =  -0.143583194141E+04  energy without entropy=  -0.143579231847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0720
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6720: real time    3.6723
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8038: real time    3.8396

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6844008E-02  (-0.7447703E-02)
 number of electron     895.9999904 magnetization 
 augmentation part      199.6832012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.4174  2.2075  1.9761  1.9761  1.5107  1.5107  1.5151  1.2029  1.2029  1.0474
  1.0474  0.8148  0.8148  0.8213  0.7732  0.7732  0.6708  0.6708  0.6528  0.5441
  0.5441  0.1943  0.4801  0.4801  0.2826  0.2826  0.2737  0.4788  0.4788  0.3384
  0.3384  0.4033  0.4033  0.4224  0.4224  0.3767  0.3767  0.3795  0.3795

  free energy =  -0.143583878542E+04  energy without entropy=  -0.143579899723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0714
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4180: real time    3.4183
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5574: real time    3.5837

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3001823E-03  (-0.3910322E-03)
 number of electron     895.9999904 magnetization 
 augmentation part      199.6842299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.4207  2.2067  1.9604  1.6765  1.3966  1.3966  1.3580  1.2686  1.2686  1.0089
  1.0089  0.8821  0.8821  0.7191  0.7191  0.6114  0.6114  0.5241  0.5241  0.1997
  0.5402  0.4830  0.4830  0.4094  0.4094  0.3049  0.3049  0.2643  0.3576  0.3576
  0.4065  0.4065  0.4114  0.3135  0.3506

  free energy =  -0.143583908560E+04  energy without entropy=  -0.143579938360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3998(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0732
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1378: real time    2.1381
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2026: real time    2.2392

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3669430E-04  (-0.4335728E-04)
 number of electron     895.9999904 magnetization 
 augmentation part      199.6842299 magnetization 

  free energy =  -0.143583912230E+04  energy without entropy=  -0.143579933346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2008: real time    0.2009
    FORCOR:  cpu time    0.0648: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.58240-17086.83805-17104.78049   -60.39077  -244.59155  -206.31881
  Hartree  2397.21077  2698.41449  2585.32430   -79.92226  -223.56100  -176.71771
  E(xc)   -3994.20951 -3992.31864 -3991.74529    -0.02967    -0.61674    -0.41389
  Local    2655.77144  2093.29500  2224.24173   151.09340   472.91385   381.07474
  n-local -2675.56324 -2675.56324 -2675.56324     0.00000     0.00000     0.00000
  augment  1409.69633  1409.69633  1409.69633     0.00000     0.00000     0.00000
  Kinetic 10508.06477 10507.88589 10503.15556    -4.22483    -2.57440     3.98413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.24331   -21.05970   -25.30258     6.52589     1.57016     1.60845
  in kB     -16.51108   -14.95993   -17.97390     4.63572     1.11537     1.14258
  external pressure =      -16.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.26 kB
  Total+kin.     4.806       4.928      -2.946       3.244      -0.191      -2.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.83912230 eV

  energy  without entropy=    -1435.79933346  energy(sigma->0) =    -1435.82585935
 
 d Force = 0.2875745E+00[ 0.151E+00, 0.424E+00]  d Energy = 0.2874855E+00 0.890E-04
 d Force = 0.6365256E+01[ 0.440E+01, 0.833E+01]  d Ewald  = 0.6365301E+01-0.450E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.839122  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.440435 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5417: real time    0.5987
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4628.11       4589.72

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4179: real time   15.6815


--------------------------------------- Iteration   3999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1451
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6827: real time    3.6834
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8099: real time    3.9179

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2480107E+00  (-0.2760605E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6866723 magnetization 

  free energy =  -0.143608709633E+04  energy without entropy=  -0.143605141933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0684
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6605: real time    3.6608
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0607
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7924: real time    3.8260

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6701799E-02  (-0.7268675E-02)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6819941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.4131  2.2093  2.0659  1.6986  1.5586  1.5586  1.2310  1.2310  1.1942  0.9513
  0.9513  1.0047  1.0047  0.6860  0.6860  0.7073  0.7073  0.5477  0.5477  0.5499
  0.5499  0.2484  0.2484  0.5398  0.4570  0.4570  0.3134  0.3134  0.3801  0.3801
  0.3282  0.4201  0.4201  0.3694  0.4051  0.4051  0.4011

  free energy =  -0.143609379813E+04  energy without entropy=  -0.143605819147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0683
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3568: real time    3.3571
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4949: real time    3.5188

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2701179E-03  (-0.3961947E-03)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6843185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  2.4082  2.2104  1.9813  1.9813  1.5562  1.5562  1.2118  1.2118  1.2403  0.9457
  0.9457  0.9926  0.9926  0.7313  0.7313  0.7431  0.7431  0.5632  0.5632  0.5700
  0.5700  0.5169  0.5169  0.2417  0.2417  0.4022  0.4022  0.3186  0.3186  0.3845
  0.3845  0.3329  0.4380  0.4380  0.4180  0.4180  0.3800  0.3716

  free energy =  -0.143609406825E+04  energy without entropy=  -0.143605847367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   3999(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0705
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1436: real time    2.1438
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2057: real time    2.2416

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2306588E-04  (-0.3954671E-04)
 number of electron     896.0000106 magnetization 
 augmentation part      199.6843185 magnetization 

  free energy =  -0.143609409131E+04  energy without entropy=  -0.143605853680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5529: real time    0.5532
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17351.74484-17071.43814-17122.82468   -52.08625  -238.11769  -217.51526
  Hartree  2395.98988  2707.07316  2571.61791   -74.61855  -222.26832  -184.90976
  E(xc)   -3994.06136 -3992.32937 -3991.92664    -0.05573    -0.59643    -0.49518
  Local    2660.22039  2068.71275  2255.78025   137.91286   464.92023   399.98014
  n-local -2675.42847 -2675.42847 -2675.42847     0.00000     0.00000     0.00000
  augment  1409.76903  1409.76903  1409.76903     0.00000     0.00000     0.00000
  Kinetic 10506.76018 10508.15883 10503.25119    -4.23279    -2.40124     4.23527
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.12668   -21.11369   -25.39288     6.91954     1.53655     1.29520
  in kB     -17.13858   -14.99828   -18.03804     4.91535     1.09150     0.92006
  external pressure =      -16.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      2.01 kB
  Total+kin.     4.125       4.951      -3.041       3.371      -0.056      -2.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.09409131 eV

  energy  without entropy=    -1436.05853680  energy(sigma->0) =    -1436.08223981
 
 d Force = 0.2552022E+00[ 0.118E+00, 0.392E+00]  d Energy = 0.2549690E+00 0.233E-03
 d Force = 0.5806879E+01[ 0.383E+01, 0.778E+01]  d Ewald  = 0.5806940E+01-0.609E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.094091  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.695404 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5378: real time    0.5931
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4629.23       4592.81

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.2562: real time   15.5868


--------------------------------------- Iteration   4000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0667
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    3.7302: real time    3.7306
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8618: real time    3.8891

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2135624E+00  (-0.2934487E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6886261 magnetization 

  free energy =  -0.143630763061E+04  energy without entropy=  -0.143627438956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6500: real time    3.6504
       DOS:  cpu time    0.0020: real time    1.4982
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    5.3135

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6211199E-02  (-0.6757296E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6841726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8332
  2.4260  2.2191  2.0259  2.0259  1.5189  1.5189  1.1021  1.1021  1.1548  1.0923
  1.0923  0.8561  0.8561  0.8234  0.7091  0.7091  0.6191  0.6191  0.5351  0.5351
  0.5327  0.4490  0.4490  0.2100  0.4486  0.4486  0.3729  0.3729  0.3882  0.3679
  0.3679  0.2992  0.2992  0.3074  0.3074

  free energy =  -0.143631384181E+04  energy without entropy=  -0.143628073028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.1338
    SETDIJ:  cpu time    0.0254: real time    0.0276
     EDDAV:  cpu time    3.3763: real time    3.3768
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5085: real time    3.6067

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2755344E-03  (-0.3465723E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6855240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8352
  2.4369  2.2184  2.0771  2.0771  1.5187  1.3698  1.3698  1.1287  1.1287  1.1467
  1.1467  0.9163  0.8199  0.8199  0.6769  0.6769  0.6095  0.6095  0.5125  0.5125
  0.5611  0.5611  0.5294  0.2561  0.3844  0.3844  0.3016  0.3016  0.4355  0.4355
  0.3739  0.3739  0.3160  0.3160  0.3974  0.3681

  free energy =  -0.143631411735E+04  energy without entropy=  -0.143628090009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4000(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0737
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.0924: real time    2.0926
       DOS:  cpu time    0.0019: real time    1.6702
    --------------------------------------------
      LOOP:  cpu time    2.1652: real time    3.8620

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1435819E-04  (-0.3742265E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6855240 magnetization 

  free energy =  -0.143631413170E+04  energy without entropy=  -0.143628100197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17354.60263-17055.18767-17141.38127   -43.63466  -232.78862  -227.97452
  Hartree  2395.20212  2716.14152  2557.83782   -68.98524  -221.51954  -192.37174
  E(xc)   -3993.91499 -3992.34598 -3992.11771    -0.06399    -0.54811    -0.55473
  Local    2663.92626  2043.03487  2287.93531   124.13996   458.48330   417.28999
  n-local -2675.35043 -2675.35043 -2675.35043     0.00000     0.00000     0.00000
  augment  1409.85210  1409.85210  1409.85210     0.00000     0.00000     0.00000
  Kinetic 10505.65286 10508.37777 10503.42778    -4.18607    -2.20355     4.59507
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.86620   -21.10930   -25.42789     7.27000     1.42348     0.98406
  in kB     -17.66391   -14.99517   -18.06291     5.16431     1.01118     0.69904
  external pressure =      -16.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      1.82 kB
  Total+kin.     3.518       5.025      -3.079       3.498       0.062      -2.744


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.31413170 eV

  energy  without entropy=    -1436.28100197  energy(sigma->0) =    -1436.30308846
 
 d Force = 0.2203774E+00[ 0.835E-01, 0.357E+00]  d Energy = 0.2200404E+00 0.337E-03
 d Force = 0.5163608E+01[ 0.317E+01, 0.716E+01]  d Ewald  = 0.5163705E+01-0.967E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1428


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.314132  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.915444 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5463: real time    0.7644
    FEWALD:  cpu time    0.0088: real time    0.0111

 real space projection operators:
  total allocation   :      36883.27 KBytes
  max/ min on nodes  :       4631.91       4593.23

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.2880: real time   19.1625


--------------------------------------- Iteration   4001(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0676
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7094: real time    3.7097
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8407: real time    3.8670

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1775843E+00  (-0.3245091E-02)
 number of electron     896.0000344 magnetization 
 augmentation part      199.6904717 magnetization 

  free energy =  -0.143649170162E+04  energy without entropy=  -0.143645912159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4001(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0698
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6560: real time    3.6563
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8205

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6495214E-02  (-0.7077370E-02)
 number of electron     896.0000344 magnetization 
 augmentation part      199.6868420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8336
  2.4325  2.1932  2.1692  2.1692  1.4787  1.4787  1.1817  1.1817  1.2774  1.2774
  1.1091  1.1091  0.6856  0.6856  0.7812  0.7812  0.6665  0.6665  0.6327  0.6327
  0.5419  0.5419  0.2450  0.2450  0.5418  0.3814  0.3814  0.4168  0.4168  0.3822
  0.3822  0.3194  0.3348  0.3348  0.3808  0.3808  0.4310  0.4310

  free energy =  -0.143649819683E+04  energy without entropy=  -0.143646574429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4001(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0865
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3764: real time    3.3768
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5169: real time    3.5579

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2003860E-03  (-0.3610940E-03)
 number of electron     896.0000344 magnetization 
 augmentation part      199.6870018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8370
  2.4104  2.2090  2.1831  2.1831  1.4675  1.4675  1.2703  1.2703  1.2889  1.2889
  1.1010  1.1010  0.8786  0.8786  0.7771  0.7771  0.7011  0.7011  0.6142  0.6142
  0.5289  0.5289  0.2437  0.2437  0.4606  0.4606  0.5108  0.3686  0.3686  0.3724
  0.3724  0.3046  0.3223  0.4168  0.4168  0.3437  0.3731  0.4110  0.4110

  free energy =  -0.143649839722E+04  energy without entropy=  -0.143646589471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4001(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0895
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1329: real time    2.1331
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1969: real time    2.2497

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1268607E-04  (-0.3959690E-04)
 number of electron     896.0000344 magnetization 
 augmentation part      199.6870018 magnetization 

  free energy =  -0.143649838453E+04  energy without entropy=  -0.143646587816E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0019
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.17589-17038.29756-17160.14175   -35.05202  -228.72923  -237.56480
  Hartree  2394.94902  2725.61864  2544.14251   -63.17562  -221.70244  -198.98936
  E(xc)   -3993.78413 -3992.37620 -3992.32361    -0.05187    -0.47212    -0.58595
  Local    2666.78136  2016.45542  2320.23390   109.97544   454.18151   432.81482
  n-local -2675.34001 -2675.34001 -2675.34001     0.00000     0.00000     0.00000
  augment  1409.91698  1409.91698  1409.91698     0.00000     0.00000     0.00000
  Kinetic 10504.75760 10508.53001 10503.65552    -4.05862    -1.99336     5.02963
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.52655   -21.12420   -25.48795     7.63730     1.28436     0.70434
  in kB     -18.13299   -15.00575   -18.10558     5.42522     0.91235     0.50034
  external pressure =      -17.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.64 kB
  Total+kin.     2.941       5.093      -3.117       3.671       0.199      -2.841


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.49838453 eV

  energy  without entropy=    -1436.46587816  energy(sigma->0) =    -1436.48754908
 
 d Force = 0.1844588E+00[ 0.477E-01, 0.321E+00]  d Energy = 0.1842528E+00 0.206E-03
 d Force = 0.4443499E+01[ 0.243E+01, 0.645E+01]  d Ewald  = 0.4443605E+01-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.498385  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.099697 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5334: real time    0.6327
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4628.11       4591.27

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3047: real time   15.6489


--------------------------------------- Iteration   4002(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0920
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7381: real time    3.7385
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8713: real time    3.9200

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1414671E+00  (-0.3337212E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.6900713 magnetization 

  free energy =  -0.143663986432E+04  energy without entropy=  -0.143660602840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4002(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0718
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6452: real time    3.6455
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7843: real time    3.8113

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7067090E-02  (-0.7711792E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.6858508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8313
  2.2885  2.2885  2.1449  1.7503  1.4502  1.4502  1.3935  1.3935  1.3048  0.9769
  0.9769  0.9643  0.9643  0.8156  0.5431  0.5431  0.6089  0.6089  0.5583  0.5583
  0.2161  0.5665  0.4297  0.4297  0.4503  0.4503  0.2541  0.4945  0.4395  0.4395
  0.3128  0.3523  0.3523  0.3902  0.3902  0.3764

  free energy =  -0.143664693141E+04  energy without entropy=  -0.143661319871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4002(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0692
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.4605: real time    3.4608
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5986: real time    3.6229

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2463809E-03  (-0.4404293E-03)
 number of electron     896.0000378 magnetization 
 augmentation part      199.6856172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8347
  2.4226  2.1537  2.1537  1.7454  1.4849  1.4849  1.4618  1.4618  1.2962  0.9929
  0.9929  0.9414  0.9414  0.8234  0.7060  0.7060  0.6471  0.6471  0.5090  0.5090
  0.2023  0.5525  0.5525  0.4385  0.4385  0.3991  0.3991  0.5185  0.2747  0.2982
  0.3461  0.3461  0.4256  0.4256  0.4300  0.3786  0.3786

  free energy =  -0.143664717780E+04  energy without entropy=  -0.143661354199E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4002(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0714
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2116: real time    2.2118
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2836: real time    2.3105

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1993024E-04  (-0.4918107E-04)
 number of electron     896.0000378 magnetization 
 augmentation part      199.6856172 magnetization 

  free energy =  -0.143664719773E+04  energy without entropy=  -0.143661349795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17359.48164-17020.99307-17178.79576   -26.35583  -226.04233  -246.17533
  Hartree  2394.89972  2735.27542  2530.44372   -56.97083  -222.40854  -205.05379
  E(xc)   -3993.68368 -3992.43582 -3992.55358    -0.01329    -0.37004    -0.58821
  Local    2669.06987  1989.29448  2352.42979    95.23364   451.66600   446.76213
  n-local -2675.38223 -2675.38223 -2675.38223     0.00000     0.00000     0.00000
  augment  1409.91162  1409.91162  1409.91162     0.00000     0.00000     0.00000
  Kinetic 10504.03506 10508.62764 10503.89094    -3.86676    -1.76893     5.52386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.26276   -21.33344   -25.68696     8.02693     1.07615     0.46867
  in kB     -18.65597   -15.15439   -18.24694     5.70199     0.76445     0.33293
  external pressure =      -17.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.36 kB
  Total+kin.     2.284       5.026      -3.233       3.896       0.319      -2.874


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.64719773 eV

  energy  without entropy=    -1436.61349795  energy(sigma->0) =    -1436.63596447
 
 d Force = 0.1490476E+00[ 0.133E-01, 0.285E+00]  d Energy = 0.1488132E+00 0.234E-03
 d Force = 0.3655153E+01[ 0.163E+01, 0.568E+01]  d Ewald  = 0.3655269E+01-0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.647198  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.248510 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5423: real time    0.5988
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36875.95 KBytes
  max/ min on nodes  :       4630.08       4592.67

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5079: real time   15.7762


--------------------------------------- Iteration   4003(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0970
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7853: real time    3.7857
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9147: real time    3.9717

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1075900E+00  (-0.3812405E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6881431 magnetization 

  free energy =  -0.143675476777E+04  energy without entropy=  -0.143671786462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4003(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0856
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6340: real time    3.6343
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8179

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7210820E-02  (-0.7903418E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6877545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8365
  2.4391  2.1508  2.1508  1.9015  1.5534  1.5534  1.4877  1.4877  1.2922  1.0779
  1.0779  0.9581  0.9581  0.8925  0.8925  0.8134  0.6273  0.6273  0.5267  0.5267
  0.5426  0.5426  0.1949  0.4152  0.4152  0.5059  0.4389  0.4389  0.2793  0.4554
  0.4554  0.3342  0.3342  0.3666  0.3666  0.4125  0.4125  0.3581  0.3581

  free energy =  -0.143676197859E+04  energy without entropy=  -0.143672492800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4003(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0774
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.4301: real time    3.4303
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5689: real time    3.5998

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2527803E-03  (-0.4306461E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6872383 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  2.3421  2.0494  2.0494  2.0681  1.4255  1.4255  1.2450  1.2450  1.1668  1.0289
  1.0289  0.8436  0.8436  0.7023  0.7023  0.6901  0.6068  0.6068  0.1537  0.5089
  0.5089  0.3918  0.3918  0.4937  0.4937  0.2865  0.4496  0.4496  0.3728  0.3728
  0.4275  0.3505  0.3505  0.3791  0.3791

  free energy =  -0.143676223137E+04  energy without entropy=  -0.143672534870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4003(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0661
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2741: real time    2.2744
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3374: real time    2.3681

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.8311465E-05  (-0.5364128E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.6872383 magnetization 

  free energy =  -0.143676223968E+04  energy without entropy=  -0.143672528655E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0408: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0064
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.53379-17003.51194-17197.03739   -17.56373  -224.80327  -253.71940
  Hartree  2394.95151  2745.11424  2517.44913   -50.30729  -223.70209  -210.17024
  E(xc)   -3993.58021 -3992.49561 -3992.78151     0.03816    -0.24142    -0.56413
  Local    2671.03616  1961.92729  2383.55389    79.74902   451.15395   458.64986
  n-local -2675.46104 -2675.46104 -2675.46104     0.00000     0.00000     0.00000
  augment  1409.92446  1409.92446  1409.92446     0.00000     0.00000     0.00000
  Kinetic 10503.49467 10508.77719 10504.16403    -3.57879    -1.58257     6.04559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.79971   -21.35688   -25.81990     8.33737     0.82460     0.24167
  in kB     -19.03739   -15.17103   -18.34138     5.92252     0.58576     0.17168
  external pressure =      -17.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.19 kB
  Total+kin.     1.747       5.092      -3.278       4.103       0.435      -2.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.76223968 eV

  energy  without entropy=    -1436.72528655  energy(sigma->0) =    -1436.74992197
 
 d Force = 0.1153230E+00[-0.196E-01, 0.250E+00]  d Energy = 0.1150420E+00 0.281E-03
 d Force = 0.2812607E+01[ 0.771E+00, 0.485E+01]  d Ewald  = 0.2812731E+01-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1299


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.762240  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.363552 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5409: real time    0.5921
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4628.81       4588.73

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5687: real time   15.9145


--------------------------------------- Iteration   4004(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0388
     EDDAV:  cpu time    3.7813: real time    3.7958
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9103: real time    3.9677

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7570326E-01  (-0.3799867E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6910154 magnetization 

  free energy =  -0.143683793462E+04  energy without entropy=  -0.143679551415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4004(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0716
    SETDIJ:  cpu time    0.0255: real time    0.0285
     EDDAV:  cpu time    3.6662: real time    3.6665
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8046: real time    3.8348

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7129310E-02  (-0.7768358E-02)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6868768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8209
  2.3841  2.0676  2.0676  2.0566  1.4189  1.4189  1.3056  1.3056  1.1262  1.0243
  1.0243  0.8925  0.8925  0.8061  0.8061  0.7206  0.4458  0.4458  0.6045  0.6045
  0.1833  0.4947  0.4947  0.5261  0.5261  0.3694  0.3694  0.5028  0.5028  0.2902
  0.4168  0.4168  0.3359  0.3880  0.3880  0.3748  0.3748

  free energy =  -0.143684506393E+04  energy without entropy=  -0.143680235380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4004(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0695
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3888: real time    3.3891
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5207: real time    3.5539

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2609836E-03  (-0.4016997E-03)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6878461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.3662  2.0735  2.0735  2.0663  1.4271  1.4271  1.3005  1.3005  1.2099  1.0206
  1.0206  0.9407  0.9407  0.8209  0.8209  0.7263  0.5127  0.5127  0.1674  0.5998
  0.5998  0.5707  0.5423  0.5423  0.4030  0.4030  0.4704  0.4704  0.4100  0.4100
  0.2997  0.3593  0.3593  0.3803  0.3613  0.3613  0.3784  0.3784

  free energy =  -0.143684532492E+04  energy without entropy=  -0.143680296594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4004(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0716
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.0663: real time    2.0665
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.1399: real time    2.1668

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1516860E-04  (-0.3708019E-04)
 number of electron     896.0000144 magnetization 
 augmentation part      199.6878461 magnetization 

  free energy =  -0.143684534009E+04  energy without entropy=  -0.143680285235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17363.34152-16986.10067-17214.57045    -8.69384  -225.05987  -260.13670
  Hartree  2395.40235  2754.74258  2505.07049   -43.36172  -226.17524  -214.27560
  E(xc)   -3993.48406 -3992.56479 -3993.01106     0.10896    -0.08775    -0.51304
  Local    2672.34585  1934.94189  2413.41730    63.78887   453.32816   468.40760
  n-local -2675.60765 -2675.60765 -2675.60765     0.00000     0.00000     0.00000
  augment  1409.92351  1409.92351  1409.92351     0.00000     0.00000     0.00000
  Kinetic 10503.09640 10508.98639 10504.41336    -3.21820    -1.44230     6.55544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.29659   -21.31021   -25.99598     8.62407     0.56300     0.03770
  in kB     -19.39036   -15.13788   -18.46646     6.12618     0.39993     0.02678
  external pressure =      -17.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.03 kB
  Total+kin.     1.219       5.205      -3.331       4.332       0.566      -2.818


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.84534009 eV

  energy  without entropy=    -1436.80285235  energy(sigma->0) =    -1436.83117751
 
 d Force = 0.8371008E-01[-0.502E-01, 0.218E+00]  d Energy = 0.8310041E-01 0.610E-03
 d Force = 0.1929725E+01[-0.127E+00, 0.399E+01]  d Ewald  = 0.1929843E+01-0.118E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.845340  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.446653 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5401: real time    0.5935
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4628.95       4587.61

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3570: real time   15.6256


--------------------------------------- Iteration   4005(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7414: real time    3.7417
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8725: real time    3.9022

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4695820E-01  (-0.3810549E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6901956 magnetization 

  free energy =  -0.143689228312E+04  energy without entropy=  -0.143684224446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4005(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0752
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7005: real time    3.7009
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8337: real time    3.8661

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6981693E-02  (-0.7580149E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6909186 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.3029  2.1582  1.7897  1.7897  1.5800  1.5800  1.2257  1.2257  1.0587  0.9185
  0.9185  0.8078  0.8078  0.6706  0.6706  0.7738  0.6395  0.6395  0.4489  0.4489
  0.2407  0.5288  0.5288  0.4775  0.4775  0.3986  0.3986  0.3627  0.3627  0.4190
  0.4190  0.3244  0.3555  0.3555  0.3797

  free energy =  -0.143689926481E+04  energy without entropy=  -0.143684934343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4005(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4391: real time    3.4394
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5765: real time    3.5974

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2400302E-03  (-0.3887655E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6903074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2355  2.2355  1.8366  1.8366  1.5402  1.5402  1.2573  1.2573  1.0271  1.0271
  1.0262  0.7436  0.7436  0.7968  0.7968  0.7401  0.6376  0.6376  0.5128  0.5128
  0.2455  0.4821  0.4821  0.4868  0.4868  0.3555  0.3555  0.4011  0.4011  0.3066
  0.3621  0.3621  0.4156  0.4156  0.3829  0.3829

  free energy =  -0.143689950484E+04  energy without entropy=  -0.143684964887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4005(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0627
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1449: real time    2.1451
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2139: real time    2.2359

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.5357382E-05  (-0.3796468E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.6903074 magnetization 

  free energy =  -0.143689951020E+04  energy without entropy=  -0.143684969800E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0640: real time    0.0640
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5667: real time    0.5679
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17364.90364-16969.01294-17231.11735     0.23357  -226.83157  -265.39276
  Hartree  2396.52710  2764.06268  2493.20293   -36.09962  -229.33290  -217.59158
  E(xc)   -3993.38051 -3992.63262 -3993.22813     0.19279     0.08433    -0.43650
  Local    2672.70694  1908.68203  2441.82294    47.28968   457.71260   476.24133
  n-local -2675.78887 -2675.78887 -2675.78887     0.00000     0.00000     0.00000
  augment  1409.94294  1409.94294  1409.94294     0.00000     0.00000     0.00000
  Kinetic 10502.79486 10509.31100 10504.59623    -2.76606    -1.35430     7.02557
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.73267   -21.06726   -26.20081     8.85037     0.27817    -0.15395
  in kB     -19.70013   -14.96530   -18.61196     6.28693     0.19760    -0.10936
  external pressure =      -17.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.93 kB
  Total+kin.     0.718       5.451      -3.381       4.557       0.696      -2.731


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.89951020 eV

  energy  without entropy=    -1436.84969800  energy(sigma->0) =    -1436.88290613
 
 d Force = 0.5483919E-01[-0.780E-01, 0.188E+00]  d Energy = 0.5417011E-01 0.669E-03
 d Force = 0.1021436E+01[-0.105E+01, 0.309E+01]  d Ewald  = 0.1021553E+01-0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.899510  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.500823 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5303: real time    0.6029
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4624.59       4585.78

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4557: real time   15.7277


--------------------------------------- Iteration   4006(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0829
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7622: real time    3.7625
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9356

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2171820E-01  (-0.3894860E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6974850 magnetization 

  free energy =  -0.143692122304E+04  energy without entropy=  -0.143686314574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4006(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0645
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6387: real time    3.6391
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7676: real time    3.7972

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6711521E-02  (-0.7291943E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6977007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  2.2766  2.2766  1.8992  1.8992  1.5130  1.5130  1.4901  1.2783  1.2783  0.8503
  0.8503  1.0348  0.9618  0.8183  0.8183  0.6148  0.6148  0.6995  0.6491  0.6491
  0.4328  0.4328  0.4906  0.4906  0.2639  0.2757  0.3484  0.3484  0.4025  0.4025
  0.4861  0.4861  0.4126  0.4126  0.3448  0.3806  0.3806  0.4109

  free energy =  -0.143692793456E+04  energy without entropy=  -0.143686976188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4006(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0667
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.3979: real time    3.3982
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5370: real time    3.5602

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2300844E-03  (-0.3721382E-03)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6965899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.2683  2.2683  1.9445  1.9445  1.5493  1.5493  1.4239  1.4239  1.0568  1.0568
  1.0452  0.8177  0.8177  0.8494  0.8494  0.6526  0.6526  0.7322  0.6582  0.6582
  0.4417  0.4417  0.4957  0.4957  0.5062  0.5062  0.2498  0.4167  0.4167  0.2870
  0.3802  0.3802  0.4145  0.4145  0.3692  0.3692  0.3865  0.3865  0.3449

  free energy =  -0.143692816465E+04  energy without entropy=  -0.143686997795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4006(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0673
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1078: real time    2.1080
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1716: real time    2.2033

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1093886E-04  (-0.3718524E-04)
 number of electron     895.9999830 magnetization 
 augmentation part      199.6965899 magnetization 

  free energy =  -0.143692817558E+04  energy without entropy=  -0.143686996720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.20914-16952.50149-17246.42454     9.19538  -230.10821  -269.47943
  Hartree  2397.76845  2773.13066  2482.59090   -28.55978  -233.36080  -220.05569
  E(xc)   -3993.26023 -3992.68354 -3993.42042     0.28777     0.27417    -0.34054
  Local    2672.78919  1883.43479  2467.88235    30.33832   464.53651   482.09700
  n-local -2676.05128 -2676.05128 -2676.05128     0.00000     0.00000     0.00000
  augment  1410.00219  1410.00219  1410.00219     0.00000     0.00000     0.00000
  Kinetic 10502.63585 10509.77327 10504.77726    -2.22743    -1.35057     7.45219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.95644   -20.52689   -26.27501     9.03427    -0.00891    -0.32646
  in kB     -19.85909   -14.58144   -18.66467     6.41757    -0.00633    -0.23191
  external pressure =      -17.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.98 kB
  Total+kin.     0.357       5.898      -3.314       4.791       0.832      -2.606


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92817558 eV

  energy  without entropy=    -1436.86996720  energy(sigma->0) =    -1436.90877279
 
 d Force = 0.2914083E-01[-0.103E+00, 0.161E+00]  d Energy = 0.2866539E-01 0.475E-03
 d Force = 0.1012637E+00[-0.198E+01, 0.218E+01]  d Ewald  = 0.1013708E+00-0.107E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.928176  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.529488 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5320: real time    0.6603
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4625.16       4581.98

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3323: real time   15.6544


--------------------------------------- Iteration   4007(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0702
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7266: real time    3.7269
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8544: real time    3.8882

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1439810E-02  (-0.4565865E-02)
 number of electron     895.9999773 magnetization 
 augmentation part      199.7052617 magnetization 

  free energy =  -0.143692672484E+04  energy without entropy=  -0.143686032677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4007(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0658
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6518: real time    3.6522
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8107

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8233370E-02  (-0.8868428E-02)
 number of electron     895.9999773 magnetization 
 augmentation part      199.6963219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  2.2311  2.2311  1.9058  1.9058  1.6556  1.6556  1.5423  1.0467  1.0467  0.9334
  0.9334  0.8231  0.8231  0.7805  0.7805  0.6980  0.6980  0.4743  0.4743  0.5377
  0.5377  0.4805  0.4805  0.3814  0.3814  0.4999  0.4355  0.4355  0.2760  0.3062
  0.3423  0.3609  0.3609  0.3920  0.3920  0.3812

  free energy =  -0.143693495821E+04  energy without entropy=  -0.143686857702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4007(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0732
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4314: real time    3.4318
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5650: real time    3.6003

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2785652E-03  (-0.4681417E-03)
 number of electron     895.9999773 magnetization 
 augmentation part      199.6990536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8212
  2.2423  2.2423  1.8935  1.8549  1.8549  1.5817  1.5817  1.1125  1.1125  0.9928
  0.9928  0.8340  0.7805  0.7805  0.6905  0.6905  0.4734  0.4734  0.6448  0.6448
  0.2729  0.3732  0.3732  0.4700  0.4700  0.4854  0.4854  0.5101  0.4373  0.4373
  0.3087  0.3532  0.3532  0.3722  0.3967  0.3967  0.4161

  free energy =  -0.143693523677E+04  energy without entropy=  -0.143686887984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4007(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0688
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2465: real time    2.2468
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3195: real time    2.3432

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1921153E-04  (-0.5280134E-04)
 number of electron     895.9999773 magnetization 
 augmentation part      199.6990536 magnetization 

  free energy =  -0.143693525598E+04  energy without entropy=  -0.143686890506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.23576-16936.81670-17260.26713    18.16399  -234.84874  -272.41357
  Hartree  2399.13744  2781.95796  2472.94303   -20.79680  -238.14109  -221.59844
  E(xc)   -3993.15492 -3992.75136 -3993.61674     0.39641     0.47967    -0.22192
  Local    2672.40255  1859.20853  2491.51473    13.08734   473.65073   485.91288
  n-local -2676.29530 -2676.29530 -2676.29530     0.00000     0.00000     0.00000
  augment  1410.00509  1410.00509  1410.00509     0.00000     0.00000     0.00000
  Kinetic 10502.47994 10510.25590 10504.85675    -1.64254    -1.44898     7.83272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.29244   -20.06735   -26.49105     9.20841    -0.30841    -0.48832
  in kB     -20.09777   -14.25501   -18.81813     6.54127    -0.21909    -0.34688
  external pressure =      -17.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.95 kB
  Total+kin.    -0.092       6.276      -3.325       5.056       0.962      -2.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.93525598 eV

  energy  without entropy=    -1436.86890506  energy(sigma->0) =    -1436.91313901
 
 d Force = 0.7342719E-02[-0.123E+00, 0.138E+00]  d Energy = 0.7080399E-02 0.262E-03
 d Force =-0.8159553E+00[-0.291E+01, 0.128E+01]  d Ewald  =-0.8158560E+00-0.993E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.935256  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.536569 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5273: real time    0.5978
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36868.92 KBytes
  max/ min on nodes  :       4624.88       4579.45

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4564: real time   15.7274


--------------------------------------- Iteration   4008(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1028
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7426: real time    3.7429
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9373

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1976778E-01  (-0.5126588E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.7000984 magnetization 

  free energy =  -0.143691546899E+04  energy without entropy=  -0.143684178058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4008(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0791
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6532: real time    3.6535
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7836: real time    3.8274

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8921627E-02  (-0.9556299E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.6990741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8240
  2.2575  2.2575  1.9216  1.9216  1.6856  1.5462  1.5462  1.3403  1.3403  1.0416
  1.0416  0.9597  0.8370  0.8370  0.6787  0.6787  0.7224  0.7224  0.4804  0.4804
  0.4828  0.4828  0.5456  0.5095  0.5095  0.2784  0.2784  0.4082  0.4082  0.3886
  0.3886  0.3276  0.3589  0.3589  0.4691  0.3727  0.4446  0.4139  0.4139

  free energy =  -0.143692439062E+04  energy without entropy=  -0.143685085394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4008(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3580: real time    3.3583
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4952: real time    3.5176

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3222444E-03  (-0.4639212E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.7001209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8162
  2.1072  2.1072  2.1054  1.6665  1.6665  1.5602  1.5602  1.1576  1.1576  1.0334
  1.0334  0.7240  0.7240  0.6496  0.6496  0.5619  0.5619  0.4617  0.4617  0.5619
  0.5619  0.4795  0.4795  0.4013  0.4013  0.2722  0.3879  0.3879  0.4448  0.4448
  0.3240  0.3240  0.3606  0.3606  0.4264

  free energy =  -0.143692471287E+04  energy without entropy=  -0.143685113921E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4008(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0670
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.1928: real time    2.1930
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2622: real time    2.2861

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2361648E-04  (-0.5118152E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.7001209 magnetization 

  free energy =  -0.143692473648E+04  energy without entropy=  -0.143685123945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0640: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.95208-16922.20075-17272.45162    27.10556  -240.98293  -274.23475
  Hartree  2401.01276  2790.26453  2464.39413   -12.80393  -243.82311  -222.65296
  E(xc)   -3993.05566 -3992.82615 -3993.80459     0.51847     0.69262    -0.08880
  Local    2671.14493  1836.54062  2512.37462    -4.43452   485.15263   488.18348
  n-local -2676.55929 -2676.55929 -2676.55929     0.00000     0.00000     0.00000
  augment  1409.97025  1409.97025  1409.97025     0.00000     0.00000     0.00000
  Kinetic 10502.35475 10510.76983 10504.87419    -1.03038    -1.62693     8.16549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.71580   -19.67243   -26.83379     9.35519    -0.58771    -0.62754
  in kB     -20.39850   -13.97447   -19.06160     6.64554    -0.41749    -0.44578
  external pressure =      -17.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.86 kB
  Total+kin.    -0.606       6.592      -3.404       5.338       1.101      -2.269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.92473648 eV

  energy  without entropy=    -1436.85123945  energy(sigma->0) =    -1436.90023747
 
 d Force =-0.1002631E-01[-0.139E+00, 0.119E+00]  d Energy =-0.1051950E-01 0.493E-03
 d Force =-0.1715258E+01[-0.382E+01, 0.389E+00]  d Ewald  =-0.1715194E+01-0.632E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.924736  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.526049 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5302: real time    0.6514
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4626.98       4578.19

    ORTHCH:  cpu time    0.2553: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3613: real time   15.7321


--------------------------------------- Iteration   4009(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0777
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7409: real time    3.7412
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8677: real time    3.9120

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3116712E-01  (-0.4317415E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7032576 magnetization 

  free energy =  -0.143689354574E+04  energy without entropy=  -0.143681459039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4009(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0703
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6599: real time    3.6602
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7971: real time    3.8201

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7187788E-02  (-0.7802190E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7061546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.2142  2.2142  2.0311  1.7524  1.7524  1.6016  1.6016  1.1724  1.1724  1.0718
  1.0718  0.7078  0.7078  0.7690  0.7690  0.4984  0.4984  0.6160  0.6160  0.5669
  0.5669  0.4482  0.4482  0.4332  0.4332  0.3544  0.3544  0.3156  0.3156  0.4792
  0.4792  0.3111  0.3380  0.3380  0.4235  0.4235  0.3853

  free energy =  -0.143690073353E+04  energy without entropy=  -0.143682166948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4009(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3292: real time    3.3295
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4565: real time    3.4841

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2381580E-03  (-0.3867132E-03)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7039431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.2169  2.2169  1.9517  1.7759  1.7759  1.6384  1.6384  1.1921  1.1921  1.1141
  1.1141  0.7841  0.7841  0.7649  0.7649  0.5226  0.5226  0.6675  0.6675  0.4454
  0.4454  0.3528  0.3528  0.3079  0.3079  0.4945  0.4945  0.5040  0.4440  0.4440
  0.4612  0.4612  0.3092  0.3980  0.3980  0.3366  0.3584  0.3854

  free energy =  -0.143690097169E+04  energy without entropy=  -0.143682201130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4009(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0627
    SETDIJ:  cpu time    0.0242: real time    0.0245
     EDDAV:  cpu time    2.1228: real time    2.1231
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1824: real time    2.2124

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.9571915E-05  (-0.3903044E-04)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7039431 magnetization 

  free energy =  -0.143690098126E+04  energy without entropy=  -0.143682194807E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.31508-16908.88246-17282.82210    35.97902  -248.41146  -275.00556
  Hartree  2403.10437  2797.89215  2457.12867    -4.75799  -250.35064  -222.87771
  E(xc)   -3992.94064 -3992.87509 -3993.96715     0.64581     0.90907     0.05160
  Local    2669.34872  1815.91853  2530.17983   -22.02119   498.91991   488.58330
  n-local -2676.86679 -2676.86679 -2676.86679     0.00000     0.00000     0.00000
  augment  1409.95482  1409.95482  1409.95482     0.00000     0.00000     0.00000
  Kinetic 10502.28768 10511.26590 10504.93143    -0.40866    -1.89052     8.49296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.05840   -19.22443   -27.09276     9.43699    -0.82365    -0.75540
  in kB     -20.64187   -13.65623   -19.24556     6.70365    -0.58508    -0.53661
  external pressure =      -17.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.82 kB
  Total+kin.    -1.062       6.928      -3.404       5.608       1.259      -2.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.90098126 eV

  energy  without entropy=    -1436.82194807  energy(sigma->0) =    -1436.87463686
 
 d Force =-0.2326536E-01[-0.151E+00, 0.104E+00]  d Energy =-0.2375522E-01 0.490E-03
 d Force =-0.2585032E+01[-0.470E+01,-0.473E+00]  d Ewald  =-0.2585002E+01-0.293E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.900981  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.502294 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5297: real time    0.7209
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4625.86       4577.06

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2425: real time   15.6473


--------------------------------------- Iteration   4010(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0945
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7155: real time    3.7158
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8429: real time    3.9005

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4083909E-01  (-0.4752076E-02)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7094669 magnetization 

  free energy =  -0.143686013260E+04  energy without entropy=  -0.143677744998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4010(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0655
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6742: real time    3.6745
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8121: real time    3.8344

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7759250E-02  (-0.8366188E-02)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7081028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.1853  2.1853  1.9635  1.5937  1.5937  1.4249  1.4249  1.3276  0.9731  0.9731
  1.0177  1.0177  0.6256  0.6256  0.6985  0.6985  0.6112  0.6112  0.4482  0.4482
  0.4989  0.4989  0.3595  0.3595  0.3987  0.3987  0.3039  0.3233  0.3233  0.4430
  0.4430  0.4338  0.4338  0.3724  0.3724

  free energy =  -0.143686789185E+04  energy without entropy=  -0.143678528783E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4010(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0679
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4043: real time    3.4047
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5449: real time    3.5677

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3252138E-03  (-0.4210647E-03)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7062451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.1850  2.1850  1.9593  1.7159  1.7159  1.4181  1.4181  1.2876  0.9561  0.9561
  0.9174  0.9174  0.8128  0.8128  0.7055  0.7055  0.6548  0.6307  0.5161  0.5161
  0.5166  0.5166  0.4129  0.4129  0.3594  0.3594  0.4061  0.4061  0.3031  0.3210
  0.4252  0.4252  0.4253  0.3642  0.3642  0.3690

  free energy =  -0.143686821707E+04  energy without entropy=  -0.143678551390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4010(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0669
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1659: real time    2.1660
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2422: real time    2.2610

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3326444E-05  (-0.4638343E-04)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7062451 magnetization 

  free energy =  -0.143686822039E+04  energy without entropy=  -0.143678555092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5549: real time    0.5550
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0435
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.27236-16897.07564-17291.26071    44.73598  -257.00984  -274.80647
  Hartree  2405.30356  2804.88065  2451.35526     3.44878  -257.45325  -222.39746
  E(xc)   -3992.81789 -3992.90353 -3994.10980     0.77974     1.12607     0.19845
  Local    2667.09706  1797.47722  2544.64158   -39.68521   514.56068   487.31720
  n-local -2677.17124 -2677.17124 -2677.17124     0.00000     0.00000     0.00000
  augment  1409.93729  1409.93729  1409.93729     0.00000     0.00000     0.00000
  Kinetic 10502.23413 10511.68797 10504.99171     0.20983    -2.23342     8.81713
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.32094   -18.79875   -27.24741     9.48911    -1.00974    -0.87115
  in kB     -20.82837   -13.35385   -19.35542     6.74067    -0.71728    -0.61883
  external pressure =      -17.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.82 kB
  Total+kin.    -1.457       7.229      -3.312       5.887       1.437      -1.846


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.86822039 eV

  energy  without entropy=    -1436.78555092  energy(sigma->0) =    -1436.84066390
 
 d Force =-0.3233125E-01[-0.159E+00, 0.942E-01]  d Energy =-0.3276087E-01 0.430E-03
 d Force =-0.3411357E+01[-0.553E+01,-0.129E+01]  d Ewald  =-0.3411366E+01 0.836E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1927


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.868220  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.469533 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5349: real time    0.7284
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4630.92       4573.12

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3936: real time   15.8717


--------------------------------------- Iteration   4011(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0769
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.7017: real time    3.7020
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8274: real time    3.8689

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4569871E-01  (-0.4813112E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7088648 magnetization 

  free energy =  -0.143682251835E+04  energy without entropy=  -0.143673696639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4011(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0524
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6400: real time    3.6403
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7755: real time    3.7868

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7722669E-02  (-0.8309154E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7092523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.2080  2.2080  1.9600  1.7101  1.7101  1.4304  1.4304  1.2409  1.2409  0.9434
  0.9434  0.9944  0.9944  0.9083  0.6831  0.6831  0.6321  0.6321  0.5610  0.5610
  0.5233  0.5233  0.4276  0.4276  0.3217  0.3217  0.2898  0.4291  0.4291  0.3309
  0.3566  0.3566  0.4374  0.4374  0.3702  0.4154  0.4154  0.4358

  free energy =  -0.143683024102E+04  energy without entropy=  -0.143674499071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4011(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0604
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4215: real time    3.4218
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5585: real time    3.5770

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2942295E-03  (-0.4439146E-03)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7097841 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8202
  2.2306  2.2306  1.9685  1.6591  1.6591  1.4864  1.4864  1.2884  1.2884  0.9670
  0.9670  1.0887  1.0887  0.9072  0.7218  0.7218  0.6425  0.6425  0.5363  0.5363
  0.5599  0.5599  0.5046  0.5046  0.4270  0.4270  0.3984  0.3984  0.3213  0.3213
  0.3216  0.3216  0.3527  0.3527  0.3742  0.4352  0.4352  0.4279  0.4279

  free energy =  -0.143683053525E+04  energy without entropy=  -0.143674511165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4011(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1655: real time    2.1657
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2367: real time    2.2546

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2127980E-04  (-0.4874100E-04)
 number of electron     895.9999963 magnetization 
 augmentation part      199.7097841 magnetization 

  free energy =  -0.143683055653E+04  energy without entropy=  -0.143674523112E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0636: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.76442-16886.96910-17297.69198    53.31936  -266.62754  -273.73315
  Hartree  2407.87165  2811.08810  2446.92309    11.63331  -265.07891  -221.23555
  E(xc)   -3992.68806 -3992.90661 -3994.22681     0.91788     1.33880     0.34747
  Local    2664.03123  1781.53382  2555.81949   -57.19888   531.89896   484.48550
  n-local -2677.40412 -2677.40412 -2677.40412     0.00000     0.00000     0.00000
  augment  1409.92143  1409.92143  1409.92143     0.00000     0.00000     0.00000
  Kinetic 10502.16099 10511.97606 10505.02449     0.80105    -2.63834     9.15327
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.50277   -18.39190   -27.26588     9.47271    -1.10704    -0.98247
  in kB     -20.95753   -13.06484   -19.36854     6.72902    -0.78639    -0.69790
  external pressure =      -17.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.87 kB
  Total+kin.    -1.786       7.496      -3.107       6.143       1.655      -1.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83055653 eV

  energy  without entropy=    -1436.74523112  energy(sigma->0) =    -1436.80211473
 
 d Force =-0.3733022E-01[-0.163E+00, 0.883E-01]  d Energy =-0.3766386E-01 0.334E-03
 d Force =-0.4183548E+01[-0.630E+01,-0.206E+01]  d Ewald  =-0.4183605E+01 0.569E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.830557  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.431869 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5145: real time    0.5750
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4632.19       4571.58

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3136: real time   15.5315


--------------------------------------- Iteration   4012(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0644
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6801: real time    3.6804
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0635: real time    0.0637
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8383

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4656429E-01  (-0.4912325E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7114764 magnetization 

  free energy =  -0.143678397096E+04  energy without entropy=  -0.143669549358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4012(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0598
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.5919: real time    3.5923
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0065: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    3.7301: real time    3.7480

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7829301E-02  (-0.8570408E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7094499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8270
  2.2904  2.2904  2.0027  1.9119  1.7446  1.7446  1.2675  1.2675  1.0582  1.0582
  0.9525  0.9525  0.7326  0.7326  0.7207  0.7207  0.4889  0.4889  0.6002  0.6002
  0.4420  0.4420  0.3136  0.3136  0.2929  0.2929  0.4106  0.4106  0.4585  0.4585
  0.3493  0.3493  0.4072  0.4072  0.4265  0.3722

  free energy =  -0.143679180027E+04  energy without entropy=  -0.143670325976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4012(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3695: real time    3.3705
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5074: real time    3.5263

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2934989E-03  (-0.4817516E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7099923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.2911  2.2911  1.9722  1.9518  1.6971  1.6971  1.3477  1.3477  1.0800  1.0800
  0.9629  0.9629  0.6832  0.6832  0.7535  0.7535  0.5130  0.5130  0.6242  0.4831
  0.4831  0.2888  0.2888  0.4087  0.4087  0.4133  0.4133  0.3159  0.3432  0.3432
  0.4579  0.4579  0.4306  0.4306  0.4436  0.3692  0.3692

  free energy =  -0.143679209376E+04  energy without entropy=  -0.143670337360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4012(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2152: real time    2.2155
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2844: real time    2.3033

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1569132E-04  (-0.5241072E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      199.7099923 magnetization 

  free energy =  -0.143679210946E+04  energy without entropy=  -0.143670337837E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0358: real time    0.0359
    FORNL :  cpu time    0.5538: real time    0.5541
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0641: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.72784-16878.72646-17302.08235    61.66259  -277.09318  -271.89112
  Hartree  2410.44024  2816.30496  2443.89003    19.85343  -273.44838  -219.62278
  E(xc)   -3992.55399 -3992.88191 -3994.32229     1.05917     1.53640     0.49587
  Local    2660.34355  1768.30591  2563.45222   -74.52870   550.97296   480.42150
  n-local -2677.56349 -2677.56349 -2677.56349     0.00000     0.00000     0.00000
  augment  1409.87051  1409.87051  1409.87051     0.00000     0.00000     0.00000
  Kinetic 10502.07095 10512.10637 10505.07340     1.34395    -3.07240     9.47959
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.75156   -18.21559   -27.31345     9.39043    -1.10460    -1.11695
  in kB     -21.13427   -12.93960   -19.40234     6.67057    -0.78466    -0.79343
  external pressure =      -17.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.84 kB
  Total+kin.    -2.150       7.577      -2.912       6.374       1.918      -1.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.79210946 eV

  energy  without entropy=    -1436.70337837  energy(sigma->0) =    -1436.76253243
 
 d Force =-0.3807004E-01[-0.162E+00, 0.862E-01]  d Energy =-0.3844707E-01 0.377E-03
 d Force =-0.4888648E+01[-0.701E+01,-0.277E+01]  d Ewald  =-0.4888762E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.792109  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.393422 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5140: real time    0.6048
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4629.66       4568.91

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2451: real time   15.4839


--------------------------------------- Iteration   4013(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0628
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6956: real time    3.6962
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8247: real time    3.8521

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4335232E-01  (-0.4705277E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.7102931 magnetization 

  free energy =  -0.143674874144E+04  energy without entropy=  -0.143665471289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4013(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0630
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6089: real time    3.6094
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0628: real time    0.0630
    MIXING:  cpu time    0.0076: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7414: real time    3.7713

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8125095E-02  (-0.8794544E-02)
 number of electron     895.9999891 magnetization 
 augmentation part      199.7105718 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.3122  2.3122  2.0855  1.8937  1.7458  1.7458  1.3473  1.3473  1.0404  1.0404
  1.0237  1.0237  0.8664  0.8664  0.6427  0.6427  0.6948  0.6948  0.4533  0.4533
  0.2239  0.5791  0.5791  0.2998  0.2998  0.4849  0.4849  0.4186  0.4186  0.4218
  0.4218  0.4486  0.4486  0.3077  0.3188  0.3620  0.3620  0.3832  0.3796

  free energy =  -0.143675686654E+04  energy without entropy=  -0.143666275534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4013(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0852
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.2872: real time    3.2875
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4372: real time    3.4689

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3099492E-03  (-0.4346444E-03)
 number of electron     895.9999891 magnetization 
 augmentation part      199.7095485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8226
  2.4546  2.2401  1.9952  1.9952  1.3776  1.3776  1.3696  1.3116  1.3116  0.9942
  0.9942  0.8935  0.8935  0.6866  0.6866  0.6310  0.4697  0.4697  0.4904  0.4904
  0.5245  0.4141  0.4141  0.2321  0.3775  0.3775  0.4445  0.4445  0.3904  0.3904
  0.2694  0.3489  0.3489  0.3213  0.3600

  free energy =  -0.143675717649E+04  energy without entropy=  -0.143666332925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4013(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0774
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.1594: real time    2.1601
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2324: real time    2.2641

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2583564E-04  (-0.4472364E-04)
 number of electron     895.9999891 magnetization 
 augmentation part      199.7095485 magnetization 

  free energy =  -0.143675720232E+04  energy without entropy=  -0.143666322460E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5585: real time    0.5586
    STRESS:  cpu time    0.1982: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17365.09919-16872.47976-17304.44133    69.68974  -288.21835  -269.39288
  Hartree  2413.26917  2820.76688  2442.29462    27.87454  -282.15428  -217.62640
  E(xc)   -3992.41973 -3992.83491 -3994.39804     1.20119     1.71756     0.64873
  Local    2655.78472  1757.75172  2567.57825   -91.38376   571.17658   475.32453
  n-local -2677.64267 -2677.64267 -2677.64267     0.00000     0.00000     0.00000
  augment  1409.78478  1409.78478  1409.78478     0.00000     0.00000     0.00000
  Kinetic 10501.91266 10512.05286 10505.04384     1.86478    -3.53134     9.76508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.04175   -18.23257   -27.41203     9.24649    -1.00982    -1.28095
  in kB     -21.34040   -12.95166   -19.47236     6.56832    -0.71734    -0.90993
  external pressure =      -17.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      0.74 kB
  Total+kin.    -2.528       7.500      -2.744       6.578       2.216      -1.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.75720232 eV

  energy  without entropy=    -1436.66322460  energy(sigma->0) =    -1436.72587642
 
 d Force =-0.3461337E-01[-0.158E+00, 0.888E-01]  d Energy =-0.3490713E-01 0.294E-03
 d Force =-0.5516442E+01[-0.764E+01,-0.340E+01]  d Ewald  =-0.5516581E+01 0.139E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.2056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.757202  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.358515 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5228: real time    0.6225
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4629.23       4566.80

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.1585: real time   15.5715


--------------------------------------- Iteration   4014(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0637
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6896: real time    3.6900
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8172: real time    3.8454

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3435613E-01  (-0.3647767E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.7082258 magnetization 

  free energy =  -0.143672282036E+04  energy without entropy=  -0.143662129376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4014(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0671
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6335: real time    3.6348
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7628: real time    3.7992

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6240051E-02  (-0.6970728E-02)
 number of electron     895.9999783 magnetization 
 augmentation part      199.7085767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.4320  2.1989  2.0296  2.0296  1.3918  1.3918  1.4169  1.4169  1.1280  1.1280
  0.9941  0.9642  0.9642  0.6505  0.6505  0.6388  0.6388  0.4885  0.4885  0.6215
  0.2195  0.5325  0.4234  0.4234  0.3708  0.3708  0.4500  0.4500  0.4684  0.3842
  0.3842  0.3132  0.3132  0.3854  0.3854  0.3425  0.3425

  free energy =  -0.143672906041E+04  energy without entropy=  -0.143662761507E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4014(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0699
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3096: real time    3.3100
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4470: real time    3.4754

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2467301E-03  (-0.3507044E-03)
 number of electron     895.9999783 magnetization 
 augmentation part      199.7095557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  2.3319  2.2683  2.0109  2.0109  1.4086  1.4086  1.4391  1.4391  1.0629  1.0629
  1.0032  1.0032  0.9939  0.8655  0.8655  0.6472  0.6472  0.4938  0.4938  0.6265
  0.5169  0.5169  0.2250  0.3739  0.3739  0.4395  0.4395  0.3947  0.3947  0.4633
  0.3684  0.3684  0.3241  0.3241  0.3889  0.3889  0.3366  0.3366

  free energy =  -0.143672930714E+04  energy without entropy=  -0.143662787818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4014(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0613
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1086: real time    2.1090
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1778: real time    2.1973

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1005478E-04  (-0.3820702E-04)
 number of electron     895.9999783 magnetization 
 augmentation part      199.7095557 magnetization 

  free energy =  -0.143672931719E+04  energy without entropy=  -0.143662797300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5521: real time    0.5524
    STRESS:  cpu time    0.1982: real time    0.1981
    FORCOR:  cpu time    0.0637: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.81655-16868.32691-17304.82017    77.31697  -299.80067  -266.35269
  Hartree  2416.55727  2823.94398  2441.95703    35.73902  -291.33639  -215.22524
  E(xc)   -3992.26484 -3992.73838 -3994.43075     1.33935     1.88081     0.80608
  Local    2650.16131  1750.52500  2568.52080  -107.69847   592.49723   469.34461
  n-local -2677.67584 -2677.67584 -2677.67584     0.00000     0.00000     0.00000
  augment  1409.72197  1409.72197  1409.72197     0.00000     0.00000     0.00000
  Kinetic 10501.73161 10511.84763 10504.96487     2.35383    -4.01674     9.99213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.21655   -18.33403   -27.39357     9.05069    -0.77575    -1.43511
  in kB     -21.46457   -13.02373   -19.45925     6.42923    -0.55106    -1.01944
  external pressure =      -17.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.68 kB
  Total+kin.    -2.805       7.342      -2.488       6.756       2.580      -1.049


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.72931719 eV

  energy  without entropy=    -1436.62797300  energy(sigma->0) =    -1436.69553580
 
 d Force =-0.2727665E-01[-0.150E+00, 0.950E-01]  d Energy =-0.2788513E-01 0.608E-03
 d Force =-0.6056711E+01[-0.817E+01,-0.394E+01]  d Ewald  =-0.6056869E+01 0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.729317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.330630 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5222: real time    0.6059
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4631.62       4566.23

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.1204: real time   15.3955


--------------------------------------- Iteration   4015(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0606
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.6384: real time    3.6389
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7657: real time    3.7907

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2288514E-01  (-0.3665335E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.7103772 magnetization 

  free energy =  -0.143670642200E+04  energy without entropy=  -0.143659557980E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4015(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0598
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6070: real time    3.6074
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7447: real time    3.7626

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5945391E-02  (-0.6604928E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.7090606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2301  2.2301  2.0246  1.5350  1.5350  1.4257  1.1569  1.1569  1.0389  1.0389
  1.1215  0.7808  0.7808  0.8062  0.8062  0.7976  0.4841  0.4841  0.5141  0.5141
  0.5784  0.4488  0.4488  0.2395  0.3710  0.3710  0.3150  0.3150  0.2871  0.4745
  0.4213  0.4213  0.4003  0.3663  0.3747

  free energy =  -0.143671236739E+04  energy without entropy=  -0.143660160025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4015(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0611
    SETDIJ:  cpu time    0.0248: real time    0.0253
     EDDAV:  cpu time    3.3160: real time    3.3163
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.4462: real time    3.4737

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2469872E-03  (-0.3743817E-03)
 number of electron     895.9999699 magnetization 
 augmentation part      199.7091235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2260  2.2260  2.0287  1.5552  1.5552  1.4876  1.1433  1.1433  1.0319  1.0319
  1.0519  1.0519  0.7996  0.7996  0.6892  0.6892  0.6279  0.6279  0.4842  0.4842
  0.2600  0.2600  0.3297  0.3297  0.3716  0.3716  0.4646  0.4646  0.4501  0.4501
  0.4786  0.4786  0.4594  0.3394  0.4040  0.3705

  free energy =  -0.143671261438E+04  energy without entropy=  -0.143660174960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4015(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0624
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.0883: real time    2.0886
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1495: real time    2.1784

 eigenvalue-minimisations  :   856
 total energy-change (2. order) : 0.1698980E-05  (-0.4501893E-04)
 number of electron     895.9999699 magnetization 
 augmentation part      199.7091235 magnetization 

  free energy =  -0.143671261268E+04  energy without entropy=  -0.143660175890E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0371: real time    0.0372
    FORNL :  cpu time    0.5543: real time    0.5543
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0402: real time    0.0584
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0048
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17359.82578-16866.32972-17303.30848    84.45144  -311.63191  -262.88165
  Hartree  2419.83282  2826.27704  2443.06176    43.05816  -300.44033  -212.35036
  E(xc)   -3992.09644 -3992.58996 -3994.42101     1.47275     2.02288     0.96805
  Local    2643.85368  1746.24324  2566.20564  -122.97742   614.08854   462.51052
  n-local -2677.60390 -2677.60390 -2677.60390     0.00000     0.00000     0.00000
  augment  1409.69268  1409.69268  1409.69268     0.00000     0.00000     0.00000
  Kinetic 10501.52030 10511.48389 10504.78785     2.81984    -4.50731    10.14181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.25812   -18.45822   -27.21693     8.82478    -0.46813    -1.61163
  in kB     -21.49410   -13.11195   -19.33377     6.26875    -0.33254    -1.14484
  external pressure =      -17.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.69 kB
  Total+kin.    -2.965       7.148      -2.119       6.918       2.961      -0.898


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.71261268 eV

  energy  without entropy=    -1436.60175890  energy(sigma->0) =    -1436.67566142
 
 d Force =-0.1626585E-01[-0.138E+00, 0.105E+00]  d Energy =-0.1670451E-01 0.439E-03
 d Force =-0.6499564E+01[-0.861E+01,-0.439E+01]  d Ewald  =-0.6499725E+01 0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.2848


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.712613  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.313925 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5214: real time    0.7580
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4630.64       4561.88

    ORTHCH:  cpu time    0.2496: real time    0.2496
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.0188: real time   15.6374


--------------------------------------- Iteration   4016(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0582
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6389: real time    3.6394
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0627
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7684: real time    3.7900

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7548113E-02  (-0.3943198E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7084585 magnetization 

  free energy =  -0.143670506627E+04  energy without entropy=  -0.143658435285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4016(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0599
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.6204: real time    3.6208
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7572: real time    3.7771

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5638214E-02  (-0.6345997E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7080657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.2402  2.2402  2.0553  1.6856  1.6856  1.5456  1.1316  1.1316  1.0483  1.0483
  1.1148  1.0744  0.7838  0.7838  0.7378  0.7378  0.7846  0.7846  0.4642  0.4642
  0.2184  0.5448  0.5448  0.4934  0.4934  0.2759  0.3234  0.3234  0.3657  0.3657
  0.4656  0.4656  0.3125  0.4883  0.4203  0.4203  0.3651  0.3879

  free energy =  -0.143671070448E+04  energy without entropy=  -0.143659006874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4016(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0639: real time    0.0991
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2997: real time    3.3002
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4603: real time    3.4969

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2240603E-03  (-0.3599524E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7069046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.3269  2.2077  1.8865  1.8865  1.6649  1.6649  1.2486  1.2486  1.1152  1.0484
  1.0484  0.9323  0.9323  0.8443  0.8443  0.7766  0.7766  0.6772  0.6772  0.4497
  0.4497  0.2208  0.4578  0.4578  0.2626  0.3139  0.3139  0.5613  0.3830  0.3830
  0.4471  0.4471  0.4805  0.4805  0.4367  0.4367  0.3514  0.3799  0.3799

  free energy =  -0.143671092854E+04  energy without entropy=  -0.143659017684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4016(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0663
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.0867: real time    2.0869
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1577: real time    2.1800

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1261697E-04  (-0.4270360E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.7069046 magnetization 

  free energy =  -0.143671094116E+04  energy without entropy=  -0.143659025932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17356.08557-16866.50959-17300.03279    90.99323  -323.49877  -259.08540
  Hartree  2423.36204  2827.68063  2445.60946    49.95701  -309.43299  -209.42420
  E(xc)   -3991.92681 -3992.40709 -3994.38301     1.59679     2.13209     1.14037
  Local    2636.54517  1744.94636  2560.66214  -137.28790   635.64497   455.39375
  n-local -2677.42149 -2677.42149 -2677.42149     0.00000     0.00000     0.00000
  augment  1409.63724  1409.63724  1409.63724     0.00000     0.00000     0.00000
  Kinetic 10501.24453 10510.94089 10504.47219     3.25208    -4.97164    10.17587
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.27635   -18.76453   -27.08774     8.51122    -0.12634    -1.79961
  in kB     -21.50706   -13.32954   -19.24200     6.04601    -0.08975    -1.27836
  external pressure =      -18.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      0.64 kB
  Total+kin.    -3.085       6.807      -1.788       7.018       3.329      -0.770


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.71094116 eV

  energy  without entropy=    -1436.59025932  energy(sigma->0) =    -1436.67071388
 
 d Force =-0.1719354E-02[-0.122E+00, 0.119E+00]  d Energy =-0.1671523E-02-0.478E-04
 d Force =-0.6835922E+01[-0.894E+01,-0.473E+01]  d Ewald  =-0.6836058E+01 0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.710941  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.312254 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5226: real time    0.5817
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4630.36       4566.09

    ORTHCH:  cpu time    0.2486: real time    0.2486
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.0529: real time   15.2797


--------------------------------------- Iteration   4017(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0589
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6586: real time    3.6592
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8101

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.9684885E-02  (-0.4933486E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7007585 magnetization 

  free energy =  -0.143672061343E+04  energy without entropy=  -0.143659172054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4017(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5911: real time    3.5915
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7210: real time    3.7573

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6444822E-02  (-0.7166997E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7038224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.3722  2.0171  2.0171  1.7307  1.7307  1.4166  1.2453  1.2453  1.2109  0.9909
  0.9909  0.8425  0.8425  0.7719  0.7719  0.6744  0.6744  0.5153  0.5153  0.5740
  0.4453  0.4453  0.3538  0.3538  0.2464  0.4591  0.4591  0.3753  0.3753  0.4315
  0.4315  0.3220  0.3220  0.3553  0.3553  0.3779

  free energy =  -0.143672705825E+04  energy without entropy=  -0.143659829067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4017(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0743
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3260: real time    3.3264
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0622
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4698: real time    3.4972

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2341644E-03  (-0.4184588E-03)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7036110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.3781  2.0816  2.0816  1.7182  1.7182  1.3545  1.3545  1.1595  1.1595  1.2098
  1.2098  0.8344  0.8344  0.7089  0.7089  0.7306  0.7306  0.5192  0.5192  0.3938
  0.3938  0.2475  0.4849  0.4849  0.3997  0.3997  0.3749  0.3749  0.4900  0.4376
  0.4376  0.4637  0.3233  0.3233  0.3563  0.3563  0.3961

  free energy =  -0.143672729241E+04  energy without entropy=  -0.143659853917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4017(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0611
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1156: real time    2.1158
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1767: real time    2.2044

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1607465E-04  (-0.4936774E-04)
 number of electron     895.9999832 magnetization 
 augmentation part      199.7036110 magnetization 

  free energy =  -0.143672730849E+04  energy without entropy=  -0.143659845414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0361: real time    0.0362
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1939: real time    0.1939
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17351.56993-16868.84545-17295.15118    96.83781  -335.19123  -255.06139
  Hartree  2427.20678  2827.66216  2449.05855    56.37374  -318.60416  -206.27486
  E(xc)   -3991.74786 -3992.18239 -3994.31058     1.71174     2.21242     1.31591
  Local    2628.07109  1747.05524  2552.54727  -150.43019   657.29002   447.91630
  n-local -2677.16179 -2677.16179 -2677.16179     0.00000     0.00000     0.00000
  augment  1409.56705  1409.56705  1409.56705     0.00000     0.00000     0.00000
  Kinetic 10500.89979 10510.23435 10504.04826     3.62313    -5.41109    10.12946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.36634   -19.30230   -27.03389     8.11623     0.29595    -1.97459
  in kB     -21.57098   -13.71155   -19.20374     5.76543     0.21023    -1.40266
  external pressure =      -18.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.51 kB
  Total+kin.    -3.229       6.287      -1.519       7.054       3.718      -0.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.72730849 eV

  energy  without entropy=    -1436.59845414  energy(sigma->0) =    -1436.68435704
 
 d Force = 0.1655815E-01[-0.103E+00, 0.136E+00]  d Energy = 0.1636733E-01 0.191E-03
 d Force =-0.7061326E+01[-0.916E+01,-0.497E+01]  d Ewald  =-0.7061409E+01 0.831E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.727308  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.328621 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5065: real time    0.5798
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4632.19       4563.84

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.0684: real time   15.3151


--------------------------------------- Iteration   4018(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.1432
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7065: real time    3.7069
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8316: real time    3.9396

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3147254E-01  (-0.4153342E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6990799 magnetization 

  free energy =  -0.143675876495E+04  energy without entropy=  -0.143662559482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4018(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0651
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6509: real time    3.6513
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7878: real time    3.8104

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5559848E-02  (-0.6159076E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6985711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8134
  2.2289  2.0668  2.0668  1.7107  1.7107  1.5469  1.5469  1.2187  1.2187  1.1866
  1.1866  0.8114  0.8114  0.8072  0.8072  0.7507  0.6145  0.6145  0.5335  0.5335
  0.6401  0.5909  0.5909  0.4153  0.4153  0.2511  0.3477  0.3477  0.4329  0.4329
  0.2937  0.3686  0.3686  0.3228  0.3331  0.4057  0.4057  0.4175  0.3678

  free energy =  -0.143676432480E+04  energy without entropy=  -0.143663108472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4018(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0606
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3582: real time    3.3585
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4942: real time    3.5127

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1874627E-03  (-0.3358861E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6986743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.2422  2.0185  1.9062  1.9062  1.4878  1.4878  1.2742  1.2742  1.0651  1.0651
  0.8764  0.8764  0.9113  0.7342  0.7342  0.5501  0.5501  0.6643  0.6643  0.4068
  0.4068  0.3396  0.3396  0.4810  0.4810  0.2672  0.4228  0.4228  0.4485  0.3461
  0.3461  0.3176  0.3482  0.3789  0.3789

  free energy =  -0.143676451226E+04  energy without entropy=  -0.143663130774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4018(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0628
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1276: real time    2.1279
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1993: real time    2.2182

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1216173E-04  (-0.3753546E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.6986743 magnetization 

  free energy =  -0.143676452442E+04  energy without entropy=  -0.143663144334E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5589: real time    0.5590
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17346.27114-16873.27580-17288.84659   101.88044  -346.50942  -250.89589
  Hartree  2431.09084  2826.63667  2453.80308    62.12895  -327.50070  -202.92797
  E(xc)   -3991.55708 -3991.91839 -3994.19708     1.81729     2.25929     1.49863
  Local    2618.79287  1752.14748  2541.68838  -162.05860   678.25789   440.17753
  n-local -2676.83428 -2676.83428 -2676.83428     0.00000     0.00000     0.00000
  augment  1409.50306  1409.50306  1409.50306     0.00000     0.00000     0.00000
  Kinetic 10500.49064 10509.40088 10503.49741     3.94425    -5.79455     9.97615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.41656   -19.97185   -27.01749     7.71233     0.71251    -2.17154
  in kB     -21.60665   -14.18717   -19.19210     5.47852     0.50614    -1.54257
  external pressure =      -18.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      0.35 kB
  Total+kin.    -3.317       5.660      -1.289       7.074       4.065      -0.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.76452442 eV

  energy  without entropy=    -1436.63144334  energy(sigma->0) =    -1436.72016406
 
 d Force = 0.3761655E-01[-0.819E-01, 0.157E+00]  d Energy = 0.3721594E-01 0.401E-03
 d Force =-0.7172853E+01[-0.926E+01,-0.509E+01]  d Ewald  =-0.7172860E+01 0.720E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.764524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.365837 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5261: real time    0.5998
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4630.64       4565.53

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.2526: real time   15.5522


--------------------------------------- Iteration   4019(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0579
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7407: real time    3.7411
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8672: real time    3.8896

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5349222E-01  (-0.4846508E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6929465 magnetization 

  free energy =  -0.143681800448E+04  energy without entropy=  -0.143668537965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4019(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0590
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6866: real time    3.6869
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8210: real time    3.8395

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6288401E-02  (-0.6894603E-02)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6947114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  2.2530  2.0639  1.9403  1.9403  1.4294  1.4294  1.2783  1.2783  1.1476  1.1476
  0.9795  0.9795  0.9562  0.7509  0.7509  0.5116  0.5116  0.5927  0.5927  0.6552
  0.6552  0.5285  0.5285  0.3442  0.3442  0.4561  0.4561  0.4714  0.3879  0.3879
  0.2677  0.3866  0.3866  0.3124  0.3124  0.3539  0.3539

  free energy =  -0.143682429288E+04  energy without entropy=  -0.143669176517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4019(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0620
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4436: real time    3.4439
       DOS:  cpu time    0.0022: real time    0.0115
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5719: real time    3.6095

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2769433E-03  (-0.4039904E-03)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6937865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.2755  2.1535  1.9286  1.9286  1.5252  1.3234  1.3234  1.2493  1.2493  1.0042
  1.0042  1.0224  1.0224  0.7285  0.7285  0.7330  0.7330  0.5250  0.5250  0.6598
  0.6598  0.4629  0.4629  0.3487  0.3487  0.4558  0.4558  0.2554  0.4018  0.4018
  0.3466  0.3466  0.3160  0.3160  0.3450  0.4594  0.4234  0.4234

  free energy =  -0.143682456983E+04  energy without entropy=  -0.143669205867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4019(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0796
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    2.1125: real time    2.1129
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1727: real time    2.2195

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1350045E-04  (-0.4296973E-04)
 number of electron     896.0000186 magnetization 
 augmentation part      199.6937865 magnetization 

  free energy =  -0.143682458333E+04  energy without entropy=  -0.143669199077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5535: real time    0.5538
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17340.20481-16879.70034-17281.31955   106.01776  -357.26613  -246.66396
  Hartree  2435.10122  2824.57661  2459.62635    67.13357  -335.75809  -199.59673
  E(xc)   -3991.35028 -3991.61528 -3994.04308     1.91005     2.27810     1.68721
  Local    2608.62894  1760.15193  2528.52957  -172.03053   697.98059   432.51603
  n-local -2676.47097 -2676.47097 -2676.47097     0.00000     0.00000     0.00000
  augment  1409.45535  1409.45535  1409.45535     0.00000     0.00000     0.00000
  Kinetic 10500.00355 10508.49089 10502.84952     4.21224    -6.13810     9.71423
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.46847   -20.74328   -27.00428     7.24309     1.09637    -2.34322
  in kB     -21.64353   -14.73516   -19.18272     5.14519     0.77882    -1.66453
  external pressure =      -18.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      0.16 kB
  Total+kin.    -3.380       4.953      -1.078       7.031       4.353      -0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.82458333 eV

  energy  without entropy=    -1436.69199077  energy(sigma->0) =    -1436.78038581
 
 d Force = 0.6036484E-01[-0.589E-01, 0.180E+00]  d Energy = 0.6005891E-01 0.306E-03
 d Force =-0.7168644E+01[-0.925E+01,-0.509E+01]  d Ewald  =-0.7168547E+01-0.976E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1158


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.824583  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.425896 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5235: real time    0.6290
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4635.98       4562.02

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3599: real time   15.6713


--------------------------------------- Iteration   4020(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0796
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7600: real time    3.7603
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8860: real time    3.9296

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7741435E-01  (-0.4720841E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6870115 magnetization 

  free energy =  -0.143690198417E+04  energy without entropy=  -0.143677508383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4020(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6790: real time    3.6793
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8212: real time    3.8458

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6297967E-02  (-0.6885984E-02)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6855600 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.0927  1.9918  1.8891  1.7146  1.7146  1.3074  1.3074  1.2968  1.0051  1.0051
  0.9021  0.9021  0.5579  0.5579  0.5568  0.5568  0.7057  0.7057  0.6371  0.6371
  0.3579  0.3579  0.5361  0.4800  0.4800  0.4614  0.4614  0.2618  0.3218  0.3218
  0.3662  0.3662  0.3038  0.3915  0.3287

  free energy =  -0.143690828214E+04  energy without entropy=  -0.143678145492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4020(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.1511
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3565: real time    3.3568
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4976: real time    3.5996

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2657742E-03  (-0.3713344E-03)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6865290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.0550  1.9151  1.9151  1.9335  1.6414  1.4240  1.3341  1.3341  1.0223  1.0223
  0.8938  0.8938  0.7598  0.7598  0.5563  0.5563  0.6234  0.6234  0.5917  0.5917
  0.5419  0.4840  0.4840  0.3695  0.3695  0.2691  0.3182  0.3182  0.4520  0.4520
  0.4380  0.3721  0.3721  0.3999  0.3050  0.3280

  free energy =  -0.143690854791E+04  energy without entropy=  -0.143678181660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4020(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0601
    SETDIJ:  cpu time    0.0255: real time    0.0276
     EDDAV:  cpu time    2.1185: real time    2.1187
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1804: real time    2.2080

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1071864E-04  (-0.3999187E-04)
 number of electron     896.0000374 magnetization 
 augmentation part      199.6865290 magnetization 

  free energy =  -0.143690855863E+04  energy without entropy=  -0.143678185483E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.41065-16887.98222-17272.77867   109.15337  -367.29323  -242.42619
  Hartree  2439.24057  2821.34500  2466.21150    71.12432  -343.52835  -196.30354
  E(xc)   -3991.13560 -3991.28394 -3993.85669     1.98957     2.26762     1.87815
  Local    2597.53180  1771.00568  2513.47984  -179.90184   716.40808   424.98010
  n-local -2676.07954 -2676.07954 -2676.07954     0.00000     0.00000     0.00000
  augment  1409.40190  1409.40190  1409.40190     0.00000     0.00000     0.00000
  Kinetic 10499.42861 10507.47901 10502.11030     4.41020    -6.42602     9.35441
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.65440   -21.74560   -27.14283     6.77562     1.42809    -2.51707
  in kB     -21.77561   -15.44716   -19.28113     4.81312     1.01445    -1.78802
  external pressure =      -18.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.14 kB
  Total+kin.    -3.512       4.077      -0.996       6.968       4.569      -0.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.90855863 eV

  energy  without entropy=    -1436.78185483  energy(sigma->0) =    -1436.86632403
 
 d Force = 0.8408466E-01[-0.354E-01, 0.204E+00]  d Energy = 0.8397530E-01 0.109E-03
 d Force =-0.7053183E+01[-0.912E+01,-0.498E+01]  d Ewald  =-0.7052954E+01-0.229E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1591


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.908559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.509871 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5373: real time    0.6604
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36836.30 KBytes
  max/ min on nodes  :       4631.20       4559.77

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3424: real time   15.7913


--------------------------------------- Iteration   4021(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1001
    SETDIJ:  cpu time    0.0243: real time    0.0248
     EDDAV:  cpu time    3.6977: real time    3.6982
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8222: real time    3.8881

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1026519E+00  (-0.4275447E-02)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6774719 magnetization 

  free energy =  -0.143701119982E+04  energy without entropy=  -0.143689483404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4021(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0937
    SETDIJ:  cpu time    0.0252: real time    0.0262
     EDDAV:  cpu time    3.6756: real time    4.7670
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8224: real time    4.9547

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5545004E-02  (-0.6171854E-02)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6790477 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.0927  1.8838  1.8838  1.8281  1.8281  1.4620  1.3612  1.3612  0.9056  0.9056
  0.9897  0.9897  0.9087  0.9087  0.6744  0.6744  0.5854  0.5854  0.6009  0.6009
  0.4623  0.4623  0.5771  0.3473  0.3473  0.4851  0.4851  0.4566  0.4566  0.2829
  0.2829  0.4580  0.3085  0.3252  0.3252  0.3930  0.3930  0.3937

  free energy =  -0.143701674482E+04  energy without entropy=  -0.143690059899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4021(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0619
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3879: real time    3.3882
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5159: real time    3.5440

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2087542E-03  (-0.3390935E-03)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6782113 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1687  1.9462  1.8353  1.8353  1.8062  1.4975  1.3580  1.3580  1.0378  1.0378
  0.8617  0.8617  0.9017  0.9017  0.8354  0.8354  0.5696  0.5696  0.6498  0.6498
  0.5438  0.5438  0.3390  0.3390  0.4194  0.4194  0.4529  0.4529  0.4930  0.4930
  0.4827  0.2873  0.2873  0.3943  0.3943  0.3111  0.3264  0.3264  0.3939

  free energy =  -0.143701695358E+04  energy without entropy=  -0.143690051073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4021(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.0855: real time    2.0858
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1555: real time    2.1797

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.6803355E-05  (-0.3502995E-04)
 number of electron     896.0000479 magnetization 
 augmentation part      199.6782113 magnetization 

  free energy =  -0.143701696038E+04  energy without entropy=  -0.143690051504E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17325.95219-16897.95238-17263.43480   111.19968  -376.44420  -238.23025
  Hartree  2443.43340  2817.15080  2473.73901    74.35939  -350.64045  -192.96135
  E(xc)   -3990.90676 -3990.92714 -3993.63599     2.05198     2.22929     2.06905
  Local    2585.66583  1784.38797  2496.58086  -185.89061   733.19824   417.53578
  n-local -2675.64436 -2675.64436 -2675.64436     0.00000     0.00000     0.00000
  augment  1409.34216  1409.34216  1409.34216     0.00000     0.00000     0.00000
  Kinetic 10498.78359 10506.38627 10501.30485     4.52565    -6.65948     8.90037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.90981   -22.88817   -27.37974     6.24609     1.68338    -2.68641
  in kB     -21.95704   -16.25880   -19.44942     4.43696     1.19581    -1.90832
  external pressure =      -19.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.53 kB
  Total+kin.    -3.670       3.103      -1.009       6.836       4.697      -0.461


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01696038 eV

  energy  without entropy=    -1436.90051504  energy(sigma->0) =    -1436.97814526
 
 d Force = 0.1083923E+00[-0.111E-01, 0.228E+00]  d Energy = 0.1084017E+00-0.948E-05
 d Force =-0.6832457E+01[-0.890E+01,-0.477E+01]  d Ewald  =-0.6832079E+01-0.378E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.016960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.618273 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5230: real time    0.6126
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36839.81 KBytes
  max/ min on nodes  :       4631.48       4562.86

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.2439: real time   16.7173


--------------------------------------- Iteration   4022(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0698
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6377: real time    3.6381
       DOS:  cpu time    0.0022: real time    0.0209
    CHARGE:  cpu time    0.0590: real time    0.0608
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7642: real time    3.8181

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1261297E+00  (-0.4493785E-02)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6683645 magnetization 

  free energy =  -0.143714308331E+04  energy without entropy=  -0.143704038408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4022(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6818: real time    3.6821
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8209: real time    3.8480

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6044168E-02  (-0.6640049E-02)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6717489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2718  2.0339  2.0339  1.5953  1.5655  1.5655  1.2130  1.2130  0.9511  0.9511
  0.9318  0.9072  0.9072  0.7324  0.7324  0.5670  0.5670  0.4863  0.4863  0.6032
  0.6032  0.4362  0.4362  0.4442  0.4442  0.4893  0.4893  0.3351  0.3351  0.2884
  0.3116  0.3116  0.3543  0.3543  0.3740  0.4074

  free energy =  -0.143714912747E+04  energy without entropy=  -0.143704632403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4022(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0611
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.4415: real time    3.4418
       DOS:  cpu time    0.0021: real time    0.0367
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5786: real time    3.6313

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2211296E-03  (-0.3708081E-03)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6705972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.2525  2.0296  2.0296  1.6239  1.5554  1.5554  1.2444  1.2444  1.0600  0.9274
  0.9274  0.8941  0.8941  0.7335  0.7335  0.6842  0.6842  0.5574  0.5574  0.5007
  0.5007  0.3114  0.3114  0.2494  0.4128  0.4128  0.4673  0.4673  0.4269  0.4269
  0.4633  0.4633  0.3013  0.3164  0.3254  0.3790  0.4093

  free energy =  -0.143714934860E+04  energy without entropy=  -0.143704634423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4022(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1019: real time    0.1225
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0939: real time    2.1016
       DOS:  cpu time    0.0021: real time    0.0164
    --------------------------------------------
      LOOP:  cpu time    2.2228: real time    2.3175

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.9781841E-05  (-0.3672420E-04)
 number of electron     896.0000511 magnetization 
 augmentation part      199.6705972 magnetization 

  free energy =  -0.143714935839E+04  energy without entropy=  -0.143704642304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5648: real time    0.5649
    STRESS:  cpu time    0.1984: real time    0.1985
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.91689-16909.41558-17253.48821   112.08535  -384.59850  -234.11357
  Hartree  2447.75146  2812.08350  2481.86303    76.55311  -357.14131  -189.71422
  E(xc)   -3990.66090 -3990.54744 -3993.38237     2.09761     2.16615     2.25581
  Local    2573.13951  1800.08500  2478.49427  -189.57151   748.26504   410.33718
  n-local -2675.19087 -2675.19087 -2675.19087     0.00000     0.00000     0.00000
  augment  1409.29422  1409.29422  1409.29422     0.00000     0.00000     0.00000
  Kinetic 10498.05149 10505.21307 10500.42683     4.55077    -6.85311     8.36112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.16347   -24.10958   -27.61458     5.71534     1.83829    -2.87368
  in kB     -22.13722   -17.12644   -19.61624     4.05994     1.30584    -2.04134
  external pressure =      -19.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.92 kB
  Total+kin.    -3.805       2.079      -1.047       6.673       4.723      -0.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.14935839 eV

  energy  without entropy=    -1437.04642304  energy(sigma->0) =    -1437.11504660
 
 d Force = 0.1326233E+00[ 0.128E-01, 0.252E+00]  d Energy = 0.1323980E+00 0.225E-03
 d Force =-0.6519589E+01[-0.858E+01,-0.446E+01]  d Ewald  =-0.6519048E+01-0.541E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.149358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.750671 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5349: real time    0.6031
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36839.53 KBytes
  max/ min on nodes  :       4632.61       4560.19

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3366: real time   15.7230


--------------------------------------- Iteration   4023(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0596
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7368: real time    3.7372
       DOS:  cpu time    0.0020: real time    1.5936
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    3.8643: real time    5.4806

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1483173E+00  (-0.4615940E-02)
 number of electron     896.0000447 magnetization 
 augmentation part      199.6607707 magnetization 

  free energy =  -0.143729766586E+04  energy without entropy=  -0.143720963518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4023(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0671
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6775: real time    3.6779
       DOS:  cpu time    0.0021: real time    0.0149
    CHARGE:  cpu time    0.0577: real time    0.0617
    MIXING:  cpu time    0.0079: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8059: real time    3.8553

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6330798E-02  (-0.6887367E-02)
 number of electron     896.0000447 magnetization 
 augmentation part      199.6582453 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.1551  2.1551  2.0086  1.7254  1.7254  1.3749  1.3749  1.2791  1.2791  0.9268
  0.9268  0.8566  0.8566  0.8187  0.8187  0.7307  0.7307  0.5649  0.5649  0.5222
  0.5222  0.3963  0.3963  0.5147  0.5147  0.5518  0.3698  0.3698  0.4345  0.4345
  0.2935  0.3089  0.3089  0.4505  0.3246  0.4169  0.4059  0.3772  0.3772

  free energy =  -0.143730399666E+04  energy without entropy=  -0.143721635078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4023(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.1058
    SETDIJ:  cpu time    0.0246: real time    0.0271
     EDDAV:  cpu time    3.3848: real time    3.3953
       DOS:  cpu time    0.0019: real time    0.0602
    CHARGE:  cpu time    0.0571: real time    0.0700
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5092: real time    3.6656

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2732576E-03  (-0.3736066E-03)
 number of electron     896.0000447 magnetization 
 augmentation part      199.6595439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2669  2.2044  1.6584  1.6584  1.6205  1.3881  1.3881  0.9514  0.9514  0.9236
  0.9236  0.8809  0.8470  0.8470  0.6132  0.6132  0.5870  0.5870  0.2970  0.2970
  0.4147  0.4147  0.5650  0.4516  0.4516  0.4825  0.4825  0.3163  0.3163  0.3782
  0.3782  0.3270  0.3270  0.4103  0.4103

  free energy =  -0.143730426992E+04  energy without entropy=  -0.143721653605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4023(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.1152
    SETDIJ:  cpu time    0.0259: real time    0.0289
     EDDAV:  cpu time    2.1364: real time    2.1380
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1965: real time    2.2841

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2003906E-04  (-0.4524259E-04)
 number of electron     896.0000447 magnetization 
 augmentation part      199.6595439 magnetization 

  free energy =  -0.143730428996E+04  energy without entropy=  -0.143721667032E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17309.41032-16922.15875-17243.12240   111.75654  -391.66400  -230.10480
  Hartree  2451.89856  2805.77796  2490.85192    77.60816  -362.55665  -186.61421
  E(xc)   -3990.41195 -3990.16347 -3993.10532     2.12451     2.08406     2.44174
  Local    2560.26255  1818.24040  2458.98687  -190.78727   761.02300   403.52308
  n-local -2674.71312 -2674.71312 -2674.71312     0.00000     0.00000     0.00000
  augment  1409.24761  1409.24761  1409.24761     0.00000     0.00000     0.00000
  Kinetic 10497.25077 10503.94345 10499.44149     4.48828    -7.01863     7.74106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.50737   -25.45740   -28.04444     5.19023     1.86778    -3.01313
  in kB     -22.38152   -18.08387   -19.92160     3.68692     1.32679    -2.14040
  external pressure =      -20.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.42 kB
  Total+kin.    -3.988       0.977      -1.253       6.481       4.631      -0.547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.30428996 eV

  energy  without entropy=    -1437.21667032  energy(sigma->0) =    -1437.27508341
 
 d Force = 0.1553338E+00[ 0.346E-01, 0.276E+00]  d Energy = 0.1549316E+00 0.402E-03
 d Force =-0.6130132E+01[-0.819E+01,-0.407E+01]  d Ewald  =-0.6129448E+01-0.683E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.304290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.905603 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5325: real time    0.5938
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36834.61 KBytes
  max/ min on nodes  :       4632.89       4565.39

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3223: real time   17.4162


--------------------------------------- Iteration   4024(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7298: real time    3.7302
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8555: real time    3.8804

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1683007E+00  (-0.4253208E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.6476434 magnetization 

  free energy =  -0.143747257065E+04  energy without entropy=  -0.143740096616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4024(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6580: real time    3.6583
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7032413E-02  (-0.7592903E-02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.6497075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.3285  2.2461  1.7001  1.7001  1.6210  1.3766  1.3766  1.1976  0.9826  0.9826
  0.7710  0.7710  0.8597  0.8597  0.8456  0.8456  0.5907  0.5907  0.6519  0.3590
  0.3590  0.4865  0.4865  0.4170  0.4170  0.4714  0.4714  0.3015  0.3015  0.4527
  0.4527  0.3207  0.3207  0.3519  0.3519  0.4066  0.4066

  free energy =  -0.143747960307E+04  energy without entropy=  -0.143740790241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4024(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0610
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4707: real time    3.4710
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6077: real time    3.6269

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3056632E-03  (-0.4300889E-03)
 number of electron     896.0000305 magnetization 
 augmentation part      199.6485093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.3199  2.2570  1.7305  1.7305  1.6003  1.3914  1.3914  1.2907  0.9884  0.9884
  0.8051  0.8051  0.8785  0.8785  0.8571  0.8571  0.5880  0.5880  0.6332  0.4430
  0.4430  0.4649  0.4649  0.4466  0.4466  0.4734  0.4734  0.2997  0.2997  0.3603
  0.3603  0.3086  0.3086  0.4876  0.3694  0.3694  0.4158  0.4158

  free energy =  -0.143747990873E+04  energy without entropy=  -0.143740830405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4024(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0923: real time    2.0926
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1666: real time    2.1865

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2886933E-04  (-0.4266440E-04)
 number of electron     896.0000305 magnetization 
 augmentation part      199.6485093 magnetization 

  free energy =  -0.143747993760E+04  energy without entropy=  -0.143740822936E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.56058-16935.96147-17232.49419   110.17944  -397.57348  -226.22322
  Hartree  2456.25388  2798.98307  2499.99377    77.39863  -367.20243  -183.61641
  E(xc)   -3990.14695 -3989.76687 -3992.79192     2.13329     1.99047     2.61994
  Local    2546.77907  1837.87785  2438.97582  -189.35013   771.76118   397.02506
  n-local -2674.22172 -2674.22172 -2674.22172     0.00000     0.00000     0.00000
  augment  1409.22499  1409.22499  1409.22499     0.00000     0.00000     0.00000
  Kinetic 10496.47920 10502.63486 10498.41214     4.32918    -7.16629     7.07386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.82358   -26.86078   -28.53258     4.69041     1.80945    -3.12077
  in kB     -22.60614   -19.08077   -20.26836     3.33187     1.28536    -2.21687
  external pressure =      -20.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.94 kB
  Total+kin.    -4.137      -0.148      -1.531       6.271       4.450      -0.609


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.47993760 eV

  energy  without entropy=    -1437.40822936  energy(sigma->0) =    -1437.45603485
 
 d Force = 0.1759532E+00[ 0.545E-01, 0.297E+00]  d Energy = 0.1756476E+00 0.306E-03
 d Force =-0.5676526E+01[-0.774E+01,-0.361E+01]  d Ewald  =-0.5675700E+01-0.825E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.479938  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.081250 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5225: real time    0.5851
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36840.80 KBytes
  max/ min on nodes  :       4634.72       4565.67

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3477: real time   15.5974


--------------------------------------- Iteration   4025(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0575
    SETDIJ:  cpu time    0.0242: real time    0.0246
     EDDAV:  cpu time    3.7549: real time    3.7552
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8805: real time    3.9037

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1858707E+00  (-0.4745995E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6390627 magnetization 

  free energy =  -0.143766577942E+04  energy without entropy=  -0.143760985642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4025(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0709
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6707: real time    3.6711
       DOS:  cpu time    0.0022: real time    0.0407
    CHARGE:  cpu time    0.0586: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8099: real time    3.8774

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7687772E-02  (-0.8267730E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6381543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.2453  1.9904  1.9562  1.5758  1.5758  1.3162  1.1736  1.1736  1.0595  1.0595
  0.8788  0.8788  0.7951  0.7951  0.6293  0.6293  0.6729  0.6729  0.6836  0.4462
  0.4462  0.4688  0.4688  0.2542  0.4034  0.4034  0.2759  0.3236  0.3236  0.3625
  0.4049  0.4049  0.4538  0.4116  0.4116

  free energy =  -0.143767346719E+04  energy without entropy=  -0.143761747398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4025(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.1440
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4257: real time    3.4260
       DOS:  cpu time    0.0019: real time    0.0227
    CHARGE:  cpu time    0.0578: real time    0.0719
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5523: real time    3.7494

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3082437E-03  (-0.4695017E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6375853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.2297  1.9869  1.9869  1.6086  1.6086  1.3468  1.1699  1.1699  1.0919  1.0919
  0.8494  0.8494  0.8383  0.8383  0.7886  0.7886  0.6907  0.5681  0.5681  0.4700
  0.4700  0.5288  0.5288  0.4293  0.4293  0.2662  0.2742  0.3240  0.3240  0.3910
  0.3910  0.4446  0.4184  0.4184  0.3820  0.3820

  free energy =  -0.143767377543E+04  energy without entropy=  -0.143761799504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4025(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.1497
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1670: real time    2.1695
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2407: real time    2.2945

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1427629E-04  (-0.5423343E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6375853 magnetization 

  free energy =  -0.143767378971E+04  energy without entropy=  -0.143761795489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5654: real time    0.5658
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.51134-16950.60001-17221.72782   107.34212  -402.28771  -222.48237
  Hartree  2460.38884  2791.10247  2509.48873    76.00465  -370.94456  -180.73808
  E(xc)   -3989.87580 -3989.37197 -3992.45721     2.12591     1.88721     2.78723
  Local    2533.28760  1859.41006  2418.36298  -185.29772   780.32384   390.87172
  n-local -2673.72178 -2673.72178 -2673.72178     0.00000     0.00000     0.00000
  augment  1409.21275  1409.21275  1409.21275     0.00000     0.00000     0.00000
  Kinetic 10495.74035 10501.25960 10497.35094     4.04855    -7.32432     6.38522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.11086   -28.34035   -29.12289     4.22351     1.65447    -3.17628
  in kB     -22.81021   -20.13180   -20.68769     3.00020     1.17526    -2.25630
  external pressure =      -21.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -2.49 kB
  Total+kin.    -4.258      -1.305      -1.914       6.047       4.176      -0.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.67378971 eV

  energy  without entropy=    -1437.61795489  energy(sigma->0) =    -1437.65517811
 
 d Force = 0.1939935E+00[ 0.716E-01, 0.316E+00]  d Energy = 0.1938521E+00 0.141E-03
 d Force =-0.5178081E+01[-0.725E+01,-0.311E+01]  d Ewald  =-0.5177156E+01-0.925E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.673790  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.275102 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5278: real time    0.5908
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36843.19 KBytes
  max/ min on nodes  :       4638.09       4564.55

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4444: real time   15.9278


--------------------------------------- Iteration   4026(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0593
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7213: real time    3.7216
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8487: real time    3.8735

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2008653E+00  (-0.4520133E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6267225 magnetization 

  free energy =  -0.143787464073E+04  energy without entropy=  -0.143783356552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4026(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0617
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6545: real time    3.6547
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8115

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7689093E-02  (-0.8267809E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6262849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.2442  2.0364  1.8810  1.6611  1.4973  1.4430  1.1922  1.1922  1.1792  1.1792
  0.8081  0.8081  0.9900  0.9900  0.8443  0.8443  0.6894  0.6894  0.5819  0.5819
  0.4800  0.4800  0.4833  0.4833  0.4350  0.4350  0.2634  0.2801  0.3734  0.3734
  0.3454  0.3454  0.4481  0.4481  0.4003  0.4003  0.3740  0.3740

  free energy =  -0.143788232983E+04  energy without entropy=  -0.143784108249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4026(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0655
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4761: real time    3.4764
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6137: real time    3.6364

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3413931E-03  (-0.4652780E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6271216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.1557  2.0399  1.9675  1.6267  1.5582  1.4223  1.2398  1.2398  1.2103  1.2103
  1.0635  1.0635  0.7336  0.7336  0.8543  0.8543  0.6210  0.6210  0.6873  0.6873
  0.4755  0.4755  0.5775  0.4284  0.4284  0.4448  0.4448  0.3872  0.3872  0.2739
  0.2769  0.3305  0.3305  0.4323  0.4323  0.4437  0.3628  0.3974  0.3974

  free energy =  -0.143788267122E+04  energy without entropy=  -0.143784173839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4026(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0638
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1111: real time    2.1114
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1792: real time    2.2028

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2549121E-04  (-0.4989333E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6271216 magnetization 

  free energy =  -0.143788269671E+04  energy without entropy=  -0.143784150625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5572: real time    0.5576
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.42066-16965.85895-17210.91037   103.25771  -405.79346  -218.89180
  Hartree  2464.51936  2782.53708  2519.55494    73.87286  -374.00484  -178.11204
  E(xc)   -3989.60298 -3988.98391 -3992.10694     2.10003     1.78132     2.93717
  Local    2519.70650  1882.27306  2397.00522  -179.13231   786.96307   385.14667
  n-local -2673.25100 -2673.25100 -2673.25100     0.00000     0.00000     0.00000
  augment  1409.20666  1409.20666  1409.20666     0.00000     0.00000     0.00000
  Kinetic 10495.05867 10499.81403 10496.25403     3.66934    -7.52100     5.72433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.41493   -29.89451   -29.87893     3.76764     1.42510    -3.19566
  in kB     -23.02621   -21.23581   -21.22475     2.67637     1.01233    -2.27007
  external pressure =      -21.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.11 kB
  Total+kin.    -4.386      -2.490      -2.446       5.790       3.829      -0.757


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.88269671 eV

  energy  without entropy=    -1437.84150625  energy(sigma->0) =    -1437.86896656
 
 d Force = 0.2090551E+00[ 0.860E-01, 0.332E+00]  d Energy = 0.2089070E+00 0.148E-03
 d Force =-0.4650265E+01[-0.673E+01,-0.257E+01]  d Ewald  =-0.4649256E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1941


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.882697  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.484009 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5250: real time    0.8340
    FEWALD:  cpu time    0.0087: real time    0.0100

 real space projection operators:
  total allocation   :      36838.97 KBytes
  max/ min on nodes  :       4630.08       4565.39

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3674: real time   15.9371


--------------------------------------- Iteration   4027(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0938
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7379: real time    3.7382
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8638: real time    3.9268

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2122484E+00  (-0.4211094E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.6166469 magnetization 

  free energy =  -0.143809491963E+04  energy without entropy=  -0.143806620601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4027(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0816
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6930: real time    3.6933
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8299: real time    3.8687

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7195640E-02  (-0.7833152E-02)
 number of electron     895.9999963 magnetization 
 augmentation part      199.6128089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.1660  2.1660  1.7971  1.6206  1.6206  1.5314  1.3496  1.3496  1.1018  0.9715
  0.9715  0.9580  0.6878  0.6878  0.7235  0.5708  0.5708  0.6203  0.6203  0.5134
  0.5134  0.5601  0.5400  0.2509  0.4417  0.4417  0.3869  0.3869  0.2970  0.2970
  0.4491  0.4491  0.3794  0.3794  0.3742  0.3742

  free energy =  -0.143810211527E+04  energy without entropy=  -0.143807336961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4027(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0625
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4298: real time    3.4301
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0599
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5587: real time    3.5883

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3344402E-03  (-0.4499157E-03)
 number of electron     895.9999963 magnetization 
 augmentation part      199.6145399 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.1422  2.1422  1.7835  1.6999  1.6999  1.5392  1.3578  1.3578  1.2010  0.9424
  0.9424  0.9468  0.6888  0.6888  0.8147  0.5731  0.5731  0.6383  0.6383  0.6440
  0.4833  0.4833  0.2555  0.3585  0.3585  0.2902  0.2902  0.4437  0.4437  0.5127
  0.5127  0.4614  0.4614  0.3912  0.3912  0.3549  0.3549

  free energy =  -0.143810244971E+04  energy without entropy=  -0.143807376214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4027(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0906
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1516: real time    2.1519
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2235: real time    2.2688

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2823828E-04  (-0.4894268E-04)
 number of electron     895.9999963 magnetization 
 augmentation part      199.6145399 magnetization 

  free energy =  -0.143810247795E+04  energy without entropy=  -0.143807379567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5658: real time    0.5661
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.45624-16981.53501-17200.08725    97.96330  -408.10380  -215.45862
  Hartree  2468.22395  2773.34600  2529.93291    70.20436  -375.87366  -175.70966
  E(xc)   -3989.33553 -3988.61113 -3991.74719     2.05414     1.67452     3.07136
  Local    2506.64264  1906.24681  2375.22033  -170.03531   791.16700   379.86360
  n-local -2672.79270 -2672.79270 -2672.79270     0.00000     0.00000     0.00000
  augment  1409.20744  1409.20744  1409.20744     0.00000     0.00000     0.00000
  Kinetic 10494.41785 10498.31165 10495.13121     3.20901    -7.77246     5.11030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.72407   -31.45841   -30.76673     3.39549     1.09160    -3.12303
  in kB     -23.24581   -22.34674   -21.85540     2.41201     0.77542    -2.21847
  external pressure =      -22.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.76 kB
  Total+kin.    -4.519      -3.652      -3.103       5.552       3.391      -0.813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.10247795 eV

  energy  without entropy=    -1438.07379567  energy(sigma->0) =    -1438.09291719
 
 d Force = 0.2202456E+00[ 0.958E-01, 0.345E+00]  d Energy = 0.2197812E+00 0.464E-03
 d Force =-0.4112597E+01[-0.620E+01,-0.203E+01]  d Ewald  =-0.4111537E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.102478  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.703791 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5292: real time    0.6002
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4632.05       4566.94

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4235: real time   15.7506


--------------------------------------- Iteration   4028(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0583
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6905: real time    3.6909
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8156: real time    3.8377

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2191872E+00  (-0.4314985E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6043281 magnetization 

  free energy =  -0.143832163690E+04  energy without entropy=  -0.143830252950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4028(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0614
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6578: real time    3.6583
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7881: real time    3.8159

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7139357E-02  (-0.7746270E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6046195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.1647  2.1647  1.8598  1.7898  1.7898  1.3793  1.2878  1.2878  1.2729  1.0083
  1.0083  0.6942  0.6942  0.9685  0.8805  0.8805  0.7353  0.7353  0.5802  0.5802
  0.4862  0.4862  0.5433  0.4624  0.4624  0.4181  0.4181  0.2566  0.4847  0.4847
  0.3292  0.3292  0.4368  0.4368  0.2954  0.3172  0.3675  0.3675  0.4060

  free energy =  -0.143832877626E+04  energy without entropy=  -0.143830973155E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4028(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0722
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4100: real time    3.4103
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5542: real time    3.5816

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3316475E-03  (-0.4379016E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6043564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.0646  2.0646  2.0172  1.6991  1.6991  1.5663  1.1328  1.1328  1.1143  0.9935
  0.9935  0.7606  0.7606  0.8429  0.8429  0.5285  0.5285  0.4327  0.4327  0.5494
  0.5494  0.5070  0.5070  0.3660  0.3660  0.2859  0.2859  0.2885  0.4999  0.4000
  0.4000  0.4236  0.3821  0.3836  0.3836

  free energy =  -0.143832910790E+04  energy without entropy=  -0.143830993091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4028(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0689
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1661: real time    2.1663
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2287: real time    2.2595

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2611782E-04  (-0.4989457E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6043564 magnetization 

  free energy =  -0.143832913402E+04  energy without entropy=  -0.143830990932E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5626: real time    0.5630
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.79279-16997.44405-17189.26500    91.51714  -409.25111  -212.18678
  Hartree  2471.84386  2763.67830  2540.44097    65.47697  -376.98032  -173.51374
  E(xc)   -3989.06674 -3988.25149 -3991.37301     1.99488     1.56857     3.18763
  Local    2493.96033  1931.00324  2353.25467  -158.53670   793.43863   374.97376
  n-local -2672.37580 -2672.37580 -2672.37580     0.00000     0.00000     0.00000
  augment  1409.22358  1409.22358  1409.22358     0.00000     0.00000     0.00000
  Kinetic 10493.84518 10496.77829 10494.03556     2.64279    -8.07963     4.58125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.99386   -33.01941   -31.69050     3.09508     0.69615    -2.95788
  in kB     -23.43746   -23.45561   -22.51161     2.19862     0.49451    -2.10115
  external pressure =      -23.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -4.41 kB
  Total+kin.    -4.629      -4.781      -3.815       5.326       2.894      -0.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.32913402 eV

  energy  without entropy=    -1438.30990932  energy(sigma->0) =    -1438.32272579
 
 d Force = 0.2272419E+00[ 0.102E+00, 0.353E+00]  d Energy = 0.2266561E+00 0.586E-03
 d Force =-0.3577646E+01[-0.567E+01,-0.148E+01]  d Ewald  =-0.3576571E+01-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.329134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.930447 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5318: real time    0.5978
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4632.89       4566.38

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.3335: real time   15.6220


--------------------------------------- Iteration   4029(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0630
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7435: real time    3.7438
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8703: real time    3.8963

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2214715E+00  (-0.4455464E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5951672 magnetization 

  free energy =  -0.143855057942E+04  energy without entropy=  -0.143853712961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4029(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0694
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6626: real time    3.6630
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7916: real time    3.8274

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7459058E-02  (-0.7977490E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5921552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.0343  2.0046  2.0046  1.8708  1.8708  1.4288  1.1971  1.1971  0.9290  0.9290
  0.8564  0.8564  1.0413  0.9451  0.9451  0.6112  0.6112  0.5367  0.5367  0.5946
  0.2647  0.2647  0.4245  0.4245  0.5453  0.5061  0.5061  0.3004  0.3603  0.3603
  0.4174  0.4174  0.4827  0.3873  0.3873  0.3760  0.4144

  free energy =  -0.143855803848E+04  energy without entropy=  -0.143854479817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4029(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0596
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4315: real time    3.4318
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5641: real time    3.5894

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3460666E-03  (-0.4433236E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5924053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.0471  1.9618  1.9618  1.9072  1.9072  1.4288  1.1983  1.1983  0.9333  0.9333
  1.0665  1.0665  1.0275  0.7203  0.7203  0.7857  0.7857  0.5517  0.5517  0.4294
  0.4294  0.5982  0.2692  0.2692  0.5273  0.5273  0.3545  0.3545  0.4207  0.4207
  0.5180  0.3623  0.3623  0.4713  0.4147  0.4147  0.4289  0.4289

  free energy =  -0.143855838455E+04  energy without entropy=  -0.143854502826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4029(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0686
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1211: real time    2.1216
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1984: real time    2.2181

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3410444E-04  (-0.4787141E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5924053 magnetization 

  free energy =  -0.143855841865E+04  energy without entropy=  -0.143854520829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5570: real time    0.5571
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.60923-17013.42337-17178.41144    83.99680  -409.28845  -209.07805
  Hartree  2475.02661  2753.61584  2551.12297    59.85180  -377.34262  -171.55142
  E(xc)   -3988.80475 -3987.91788 -3990.99475     1.92038     1.46231     3.28494
  Local    2482.10940  1956.19236  2330.95082  -144.89109   793.84831   370.53434
  n-local -2671.94699 -2671.94699 -2671.94699     0.00000     0.00000     0.00000
  augment  1409.23614  1409.23614  1409.23614     0.00000     0.00000     0.00000
  Kinetic 10493.33017 10495.23852 10492.99313     1.97865    -8.45184     4.15651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.29014   -34.63687   -32.68160     2.85655     0.22771    -2.65367
  in kB     -23.64792   -24.60458   -23.21564     2.02917     0.16175    -1.88506
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.10 kB
  Total+kin.    -4.765      -5.918      -4.602       5.106       2.334      -0.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.55841865 eV

  energy  without entropy=    -1438.54520829  energy(sigma->0) =    -1438.55401520
 
 d Force = 0.2297259E+00[ 0.103E+00, 0.357E+00]  d Energy = 0.2292846E+00 0.441E-03
 d Force =-0.3059068E+01[-0.516E+01,-0.955E+00]  d Ewald  =-0.3058000E+01-0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.558419  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.159731 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5275: real time    0.6047
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36843.19 KBytes
  max/ min on nodes  :       4633.88       4562.72

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3593: real time   15.6165


--------------------------------------- Iteration   4030(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0766
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7422: real time    3.7426
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8749: real time    3.9093

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2201488E+00  (-0.4760757E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.5818324 magnetization 

  free energy =  -0.143877853340E+04  energy without entropy=  -0.143876698154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4030(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6686: real time    3.6689
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8061: real time    3.8243

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7596526E-02  (-0.8313295E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.5792519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  1.8946  1.8946  1.9046  1.9046  1.5584  1.1786  1.1786  1.2256  1.2256  1.1908
  1.1908  0.7578  0.7578  0.9099  0.7462  0.6507  0.6507  0.5227  0.5227  0.4126
  0.4126  0.5263  0.5263  0.5530  0.3463  0.3463  0.3030  0.3030  0.4450  0.4450
  0.4369  0.3645  0.3645  0.4086  0.3635

  free energy =  -0.143878612993E+04  energy without entropy=  -0.143877475983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4030(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0608
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6885: real time    3.6888
       DOS:  cpu time    0.0022: real time    0.0145
    CHARGE:  cpu time    0.0587: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8261: real time    3.8579

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4085821E-03  (-0.5778421E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.5817343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  1.9267  1.9267  1.8685  1.8685  1.5294  1.3844  1.3844  1.1342  1.1342  1.1963
  1.1963  0.7540  0.7540  0.8994  0.7755  0.6544  0.6544  0.5986  0.5986  0.5351
  0.5351  0.4105  0.4105  0.4492  0.4492  0.3352  0.3352  0.3060  0.3060  0.4514
  0.4514  0.4737  0.4036  0.3652  0.3652  0.3663

  free energy =  -0.143878653851E+04  energy without entropy=  -0.143877503083E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4030(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0678
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3886: real time    2.3889
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4596: real time    2.4834

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.3405672E-04  (-0.8740062E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.5817343 magnetization 

  free energy =  -0.143878650445E+04  energy without entropy=  -0.143877501063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5654: real time    0.5655
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0645: real time    0.0663
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.08484-17029.33175-17167.46355    75.49677  -408.28562  -206.13319
  Hartree  2478.00474  2742.96852  2562.05842    53.16951  -376.92798  -169.92364
  E(xc)   -3988.54929 -3987.61000 -3990.61314     1.83135     1.36215     3.35956
  Local    2471.15042  1982.04993  2308.32646  -129.04899   792.48917   366.58570
  n-local -2671.53924 -2671.53924 -2671.53924     0.00000     0.00000     0.00000
  augment  1409.26422  1409.26422  1409.26422     0.00000     0.00000     0.00000
  Kinetic 10492.80873 10493.70174 10491.99481     1.23604    -8.91319     3.84892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.57675   -36.12807   -33.60351     2.68469    -0.27549    -2.26265
  in kB     -23.85152   -25.66387   -23.87053     1.90709    -0.19569    -1.60729
  external pressure =      -24.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.73 kB
  Total+kin.    -4.908      -6.932      -5.364       4.899       1.741      -0.764


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.78650445 eV

  energy  without entropy=    -1438.77501063  energy(sigma->0) =    -1438.78267318
 
 d Force = 0.2281844E+00[ 0.101E+00, 0.355E+00]  d Energy = 0.2280858E+00 0.986E-04
 d Force =-0.2565142E+01[-0.468E+01,-0.452E+00]  d Ewald  =-0.2564118E+01-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1432


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.786504  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.387817 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5377: real time    0.6704
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4640.34       4559.34

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.9251: real time   16.3883


--------------------------------------- Iteration   4031(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0619
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7367: real time    3.7370
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8636: real time    3.8890

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2143184E+00  (-0.5423031E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5747076 magnetization 

  free energy =  -0.143900085686E+04  energy without entropy=  -0.143898702202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4031(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0600
    SETDIJ:  cpu time    0.0257: real time    0.0277
     EDDAV:  cpu time    3.6451: real time    3.6454
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7832: real time    3.8020

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8750819E-02  (-0.9477728E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5706245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8070
  1.9174  1.9174  1.9316  1.8847  1.6906  1.5316  1.5316  1.1996  1.1140  1.0341
  1.0341  0.7762  0.7762  0.8819  0.8819  0.7471  0.7471  0.6599  0.6599  0.4657
  0.4657  0.5035  0.5035  0.4213  0.4213  0.4541  0.4541  0.3506  0.3506  0.3222
  0.3222  0.2908  0.4639  0.3476  0.3869  0.3869  0.4287  0.4100

  free energy =  -0.143900960768E+04  energy without entropy=  -0.143899561770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4031(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0743
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4932: real time    3.4935
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6225: real time    3.6621

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3539498E-03  (-0.5429041E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5712735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  1.9829  1.9454  1.8835  1.8835  1.6409  1.5754  1.5754  1.2647  1.0669  1.0489
  1.0489  0.8176  0.8176  0.8966  0.8966  0.7422  0.7422  0.6290  0.6290  0.4675
  0.4675  0.5230  0.5230  0.3455  0.3455  0.4205  0.4205  0.3689  0.3689  0.4576
  0.4576  0.3262  0.3262  0.4659  0.3314  0.4105  0.3809  0.3809  0.3830

  free energy =  -0.143900996163E+04  energy without entropy=  -0.143899624105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4031(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0596
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2913: real time    2.2916
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3616: real time    2.3790

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3433661E-04  (-0.5952338E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.5712735 magnetization 

  free energy =  -0.143900999596E+04  energy without entropy=  -0.143899623690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5681: real time    0.5685
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.39556-17045.04972-17156.33395    66.12387  -406.32565  -203.35205
  Hartree  2480.46031  2732.18836  2573.49069    45.49220  -375.89145  -168.44070
  E(xc)   -3988.30923 -3987.33576 -3990.23937     1.73332     1.27068     3.41068
  Local    2461.63010  2007.97545  2284.99466  -111.13092   789.64548   362.91851
  n-local -2671.14752 -2671.14752 -2671.14752     0.00000     0.00000     0.00000
  augment  1409.28832  1409.28832  1409.28832     0.00000     0.00000     0.00000
  Kinetic 10492.27460 10492.16805 10491.02837     0.37497    -9.43953     3.67843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.83046   -37.54430   -34.55028     2.59344    -0.74047    -1.78513
  in kB     -24.03175   -26.66990   -24.54307     1.84227    -0.52600    -1.26808
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.35 kB
  Total+kin.    -5.041      -7.860      -6.164       4.717       1.170      -0.684


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.00999596 eV

  energy  without entropy=    -1438.99623690  energy(sigma->0) =    -1439.00540961
 
 d Force = 0.2237703E+00[ 0.963E-01, 0.351E+00]  d Energy = 0.2234915E+00 0.279E-03
 d Force =-0.2101572E+01[-0.422E+01, 0.187E-01]  d Ewald  =-0.2100630E+01-0.941E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.009996  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.611309 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5332: real time    0.5918
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4640.34       4560.05

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5858: real time   15.8490


--------------------------------------- Iteration   4032(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0586
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7368: real time    3.7371
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8635: real time    3.8848

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2075421E+00  (-0.5248562E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.5634781 magnetization 

  free energy =  -0.143921750377E+04  energy without entropy=  -0.143919743558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4032(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0635
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6488: real time    3.6491
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8082

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8425454E-02  (-0.9160661E-02)
 number of electron     895.9999886 magnetization 
 augmentation part      199.5626582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.0167  2.0167  1.8308  1.6541  1.6541  1.4486  1.4486  1.2618  1.1364  1.1364
  0.9303  0.8069  0.8069  0.7925  0.7059  0.5788  0.5788  0.6372  0.4889  0.4889
  0.4234  0.4234  0.3777  0.3777  0.3613  0.3613  0.3148  0.3258  0.5114  0.4169
  0.4169  0.4654  0.4432  0.4432  0.3976  0.3976

  free energy =  -0.143922592923E+04  energy without entropy=  -0.143920612028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4032(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.1548
    SETDIJ:  cpu time    0.0255: real time    0.0291
     EDDAV:  cpu time    3.4737: real time    3.4746
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6188: real time    3.7273

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3349700E-03  (-0.5836210E-03)
 number of electron     895.9999886 magnetization 
 augmentation part      199.5608707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.0161  2.0161  1.8812  1.7971  1.5970  1.4402  1.4402  1.2765  1.1371  1.1371
  0.9467  0.8143  0.8143  0.7696  0.6135  0.6135  0.6647  0.6647  0.5178  0.5178
  0.4362  0.4362  0.3823  0.3823  0.3001  0.3607  0.3607  0.3228  0.4224  0.4224
  0.3570  0.4043  0.4043  0.4697  0.4697  0.4893  0.4681

  free energy =  -0.143922626420E+04  energy without entropy=  -0.143920651006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4032(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0906
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2525: real time    2.2528
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3259: real time    2.3705

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1081909E-04  (-0.6534091E-04)
 number of electron     895.9999886 magnetization 
 augmentation part      199.5608707 magnetization 

  free energy =  -0.143922627501E+04  energy without entropy=  -0.143920649902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0030
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.70958-17060.48077-17144.91752    55.99145  -403.50298  -200.73229
  Hartree  2482.48175  2720.89785  2585.02788    36.99845  -374.05528  -167.26082
  E(xc)   -3988.07705 -3987.10273 -3989.87345     1.61955     1.17960     3.44092
  Local    2453.49580  2034.12616  2261.22664   -91.52287   785.13503   359.70047
  n-local -2670.72071 -2670.72071 -2670.72071     0.00000     0.00000     0.00000
  augment  1409.30366  1409.30366  1409.30366     0.00000     0.00000     0.00000
  Kinetic 10491.67041 10490.75272 10490.11861    -0.54274   -10.03174     3.60816
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.18719   -38.85529   -35.46636     2.54383    -1.27537    -1.24356
  in kB     -24.28515   -27.60117   -25.19382     1.80703    -0.90597    -0.88337
  external pressure =      -25.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.97 kB
  Total+kin.    -5.266      -8.682      -6.957       4.539       0.548      -0.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.22627501 eV

  energy  without entropy=    -1439.20649902  energy(sigma->0) =    -1439.21968302
 
 d Force = 0.2169655E+00[ 0.895E-01, 0.344E+00]  d Energy = 0.2162791E+00 0.686E-03
 d Force =-0.1671473E+01[-0.380E+01, 0.454E+00]  d Ewald  =-0.1670627E+01-0.846E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1317


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0100

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.226275  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.827588 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5327: real time    0.7382
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4642.59       4565.95

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5528: real time   16.0704


--------------------------------------- Iteration   4033(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0611
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7445: real time    3.7449
       DOS:  cpu time    0.0019: real time    0.0074
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8709: real time    3.9006

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1984047E+00  (-0.5808059E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.5536182 magnetization 

  free energy =  -0.143942466887E+04  energy without entropy=  -0.143939627226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4033(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0632
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6705: real time    3.6708
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8083: real time    3.8319

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8451190E-02  (-0.9176765E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.5529245 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.0132  2.0132  1.9193  1.6687  1.6687  1.4480  1.4480  1.4471  1.1411  1.1411
  0.9477  0.9477  0.8728  0.8728  0.6710  0.6710  0.5818  0.5818  0.6120  0.6120
  0.4739  0.4739  0.5927  0.4149  0.4149  0.4014  0.4014  0.3050  0.3050  0.3550
  0.3550  0.4862  0.4230  0.4230  0.4428  0.4047  0.4047  0.3473  0.3700

  free energy =  -0.143943312006E+04  energy without entropy=  -0.143940506205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4033(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0802
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3923: real time    3.3927
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5203: real time    3.5687

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3961056E-03  (-0.5255700E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.5532016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.0456  2.0456  1.8854  1.7051  1.7051  1.4680  1.2207  1.2207  1.2204  0.9272
  0.9272  0.6813  0.6813  0.7264  0.7264  0.6986  0.5379  0.5379  0.6172  0.6172
  0.4262  0.4262  0.3068  0.3068  0.4069  0.4069  0.2953  0.4195  0.4195  0.4569
  0.4569  0.3965  0.3965  0.3925  0.3469

  free energy =  -0.143943351616E+04  energy without entropy=  -0.143940538386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4033(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2712: real time    2.2715
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3421: real time    2.3698

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2316496E-04  (-0.6072590E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.5532016 magnetization 

  free energy =  -0.143943353933E+04  energy without entropy=  -0.143940542599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5625: real time    0.5626
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.18145-17075.55104-17133.10244    45.21758  -399.91694  -198.27055
  Hartree  2483.94479  2709.48613  2596.63378    27.83389  -371.79013  -166.22894
  E(xc)   -3987.84958 -3986.90343 -3989.50915     1.49666     1.09095     3.44933
  Local    2447.10679  2060.05288  2237.06454   -70.48465   779.47404   356.77573
  n-local -2670.28120 -2670.28120 -2670.28120     0.00000     0.00000     0.00000
  augment  1409.33988  1409.33988  1409.33988     0.00000     0.00000     0.00000
  Kinetic 10491.02167 10489.47335 10489.26442    -1.54256   -10.65675     3.65701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.53058   -40.01490   -36.22164     2.52092    -1.79883    -0.61742
  in kB     -24.52908   -28.42491   -25.73034     1.79076    -1.27781    -0.43859
  external pressure =      -26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.50 kB
  Total+kin.    -5.500      -9.367      -7.647       4.358      -0.066      -0.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.43353933 eV

  energy  without entropy=    -1439.40542599  energy(sigma->0) =    -1439.42416822
 
 d Force = 0.2080249E+00[ 0.804E-01, 0.336E+00]  d Energy = 0.2072643E+00 0.761E-03
 d Force =-0.1273700E+01[-0.340E+01, 0.853E+00]  d Ewald  =-0.1272926E+01-0.773E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.433539  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.034852 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5253: real time    0.5996
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4642.45       4568.20

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4841: real time   15.7666


--------------------------------------- Iteration   4034(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0586
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.7191: real time    3.7194
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8467: real time    3.8691

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1878893E+00  (-0.5501625E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.5481825 magnetization 

  free energy =  -0.143962140542E+04  energy without entropy=  -0.143958385727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4034(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0650
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6361: real time    3.6364
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0436
    --------------------------------------------
      LOOP:  cpu time    3.7725: real time    3.8477

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7805797E-02  (-0.8410527E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.5443970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.0444  2.0444  1.8558  1.7355  1.7355  1.4853  1.2180  1.2180  1.1594  0.9883
  0.9883  0.9144  0.9144  0.6907  0.6907  0.7087  0.5127  0.5127  0.5811  0.5811
  0.4255  0.4255  0.4909  0.4909  0.3835  0.3835  0.4951  0.4951  0.3243  0.3243
  0.3258  0.4169  0.4169  0.3660  0.4119  0.3960  0.3960

  free energy =  -0.143962921122E+04  energy without entropy=  -0.143959189215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4034(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0801
    SETDIJ:  cpu time    0.0249: real time    0.0359
     EDDAV:  cpu time    3.4262: real time    3.4359
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5532: real time    3.6049

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3504517E-03  (-0.4773006E-03)
 number of electron     895.9999725 magnetization 
 augmentation part      199.5448705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.0455  2.0455  1.8963  1.7310  1.7310  1.4446  1.2319  1.2319  1.0457  1.0457
  1.1685  0.9087  0.9087  0.7907  0.6436  0.6436  0.6201  0.6201  0.4842  0.4842
  0.5416  0.5416  0.4153  0.4153  0.3849  0.3849  0.3240  0.3240  0.4783  0.4783
  0.5190  0.3826  0.3826  0.4313  0.4237  0.3342  0.3445  0.3847

  free energy =  -0.143962956167E+04  energy without entropy=  -0.143959202638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4034(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0644
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2459: real time    2.2461
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3083: real time    2.3386

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2959828E-04  (-0.5413989E-04)
 number of electron     895.9999725 magnetization 
 augmentation part      199.5448705 magnetization 

  free energy =  -0.143962959127E+04  energy without entropy=  -0.143959213645E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5648: real time    0.5652
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.94792-17090.20290-17120.78037    33.92197  -395.67089  -195.96488
  Hartree  2484.75672  2698.48628  2608.61327    18.12991  -369.13901  -165.74122
  E(xc)   -3987.63449 -3986.74625 -3989.15373     1.36262     1.00527     3.43907
  Local    2442.76059  2085.25855  2212.18256   -48.31520   772.84575   354.56073
  n-local -2669.82743 -2669.82743 -2669.82743     0.00000     0.00000     0.00000
  augment  1409.38677  1409.38677  1409.38677     0.00000     0.00000     0.00000
  Kinetic 10490.27574 10488.33562 10488.37144    -2.57126   -11.30889     3.78138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.86150   -40.94084   -36.83896     2.52804    -2.26777     0.07510
  in kB     -24.76415   -29.08266   -26.16886     1.79581    -1.61093     0.05334
  external pressure =      -26.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.95 kB
  Total+kin.    -5.746      -9.861      -8.246       4.180      -0.636      -0.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.62959127 eV

  energy  without entropy=    -1439.59213645  energy(sigma->0) =    -1439.61710633
 
 d Force = 0.1966052E+00[ 0.685E-01, 0.325E+00]  d Energy = 0.1960519E+00 0.553E-03
 d Force =-0.9045221E+00[-0.303E+01, 0.122E+01]  d Ewald  =-0.9038444E+00-0.678E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.629591  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.230904 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5294: real time    0.6184
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4642.73       4565.95

    ORTHCH:  cpu time    0.2570: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4204: real time   15.7723


--------------------------------------- Iteration   4035(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1104
    SETDIJ:  cpu time    0.0246: real time    0.0252
     EDDAV:  cpu time    3.7023: real time    3.7028
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8307: real time    3.9047

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1741655E+00  (-0.6609718E-02)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5410872 magnetization 

  free energy =  -0.143980372713E+04  energy without entropy=  -0.143975782971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4035(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0620
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6452: real time    3.6456
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8044

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8735113E-02  (-0.9348399E-02)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5369341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.0274  2.0274  2.0081  2.0081  1.3484  1.3170  1.3170  1.1111  1.1111  0.9362
  0.9362  0.9583  0.7059  0.7059  0.6858  0.6858  0.4627  0.4627  0.5322  0.5322
  0.5411  0.5250  0.5250  0.3711  0.3711  0.4060  0.4060  0.3381  0.3381  0.3075
  0.4261  0.4261  0.4402  0.3421  0.3555

  free energy =  -0.143981246225E+04  energy without entropy=  -0.143976674205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4035(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0607
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3993: real time    3.3998
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5361: real time    3.5550

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3959008E-03  (-0.5099854E-03)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5358992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.0359  2.0359  1.9857  1.9857  1.4338  1.4338  1.2987  1.1222  1.1222  0.9736
  0.9736  0.9596  0.7477  0.7477  0.6881  0.6881  0.4588  0.4588  0.5730  0.5730
  0.5275  0.5275  0.5249  0.3611  0.3611  0.4124  0.4124  0.3320  0.3320  0.3110
  0.3941  0.3941  0.4577  0.4058  0.4058  0.3552

  free energy =  -0.143981285815E+04  energy without entropy=  -0.143976704369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4035(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0614
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2552: real time    2.2555
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3282: real time    2.3442

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2624042E-04  (-0.5885896E-04)
 number of electron     895.9999635 magnetization 
 augmentation part      199.5358992 magnetization 

  free energy =  -0.143981288439E+04  energy without entropy=  -0.143976712096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5607: real time    0.5611
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.11951-17104.39390-17107.85877    22.22079  -390.86874  -193.81314
  Hartree  2485.04747  2687.02760  2620.61030     7.79101  -366.22258  -165.08046
  E(xc)   -3987.44411 -3986.64325 -3988.82168     1.22111     0.92007     3.41357
  Local    2440.27302  2110.37821  2186.68627   -25.04414   765.43815   352.29488
  n-local -2669.34900 -2669.34900 -2669.34900     0.00000     0.00000     0.00000
  augment  1409.40220  1409.40220  1409.40220     0.00000     0.00000     0.00000
  Kinetic 10489.48782 10487.37909 10487.48153    -3.62846   -11.95140     3.95629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.33358   -41.83053   -37.48062     2.56031    -2.68451     0.77113
  in kB     -25.09950   -29.71466   -26.62466     1.81874    -1.90696     0.54778
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -8.43 kB
  Total+kin.    -6.114     -10.306      -8.866       4.009      -1.163      -0.179


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.81288439 eV

  energy  without entropy=    -1439.76712096  energy(sigma->0) =    -1439.79762991
 
 d Force = 0.1832944E+00[ 0.553E-01, 0.311E+00]  d Energy = 0.1832931E+00 0.125E-05
 d Force =-0.5600275E+00[-0.268E+01, 0.156E+01]  d Ewald  =-0.5594434E+00-0.584E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.812884  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.414197 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5178: real time    0.5866
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4641.33       4565.25

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4221: real time   15.7308


--------------------------------------- Iteration   4036(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0618
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7207: real time    3.7210
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8469: real time    3.8733

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1583812E+00  (-0.7470068E-02)
 number of electron     895.9999561 magnetization 
 augmentation part      199.5305539 magnetization 

  free energy =  -0.143997123930E+04  energy without entropy=  -0.143991982929E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4036(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6743: real time    3.6746
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8061: real time    3.8388

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9567212E-02  (-0.1016685E-01)
 number of electron     895.9999561 magnetization 
 augmentation part      199.5283104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1046  2.1046  1.9701  1.9701  1.5013  1.5013  1.2779  1.2182  1.2182  1.0197
  0.9159  0.9159  0.7716  0.7716  0.7264  0.7264  0.6993  0.4867  0.4867  0.5777
  0.5777  0.5601  0.5601  0.3764  0.3764  0.2883  0.3400  0.3400  0.3894  0.3894
  0.4242  0.4242  0.3421  0.4280  0.4280  0.4591  0.4241  0.4007

  free energy =  -0.143998080651E+04  energy without entropy=  -0.143992955218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4036(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0843
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4034: real time    3.4043
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5321: real time    3.5827

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4210714E-03  (-0.5473230E-03)
 number of electron     895.9999561 magnetization 
 augmentation part      199.5284341 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.1017  2.1017  1.9727  1.9727  1.5797  1.5797  1.2869  1.1975  1.1975  0.9478
  0.9478  1.0401  1.0401  0.7894  0.7894  0.5946  0.5946  0.4985  0.4985  0.6252
  0.6252  0.4071  0.4071  0.5404  0.5404  0.4436  0.4436  0.2904  0.2904  0.3516
  0.3516  0.3599  0.3599  0.4163  0.4163  0.4706  0.4343  0.3969  0.3969

  free energy =  -0.143998122759E+04  energy without entropy=  -0.143993012252E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4036(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2904: real time    2.2906
       DOS:  cpu time    0.0021: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    2.3635: real time    2.4151

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4585374E-04  (-0.5978728E-04)
 number of electron     895.9999561 magnetization 
 augmentation part      199.5284341 magnetization 

  free energy =  -0.143998127344E+04  energy without entropy=  -0.143993010414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5626: real time    0.5630
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.77366-17118.09664-17094.26650    10.22365  -385.61169  -191.81258
  Hartree  2484.85178  2675.42084  2633.00647    -2.80557  -362.67382  -164.78949
  E(xc)   -3987.27564 -3986.58632 -3988.51622     1.06979     0.83449     3.36745
  Local    2439.79099  2135.24744  2160.24218    -1.21487   756.95438   350.47838
  n-local -2668.87715 -2668.87715 -2668.87715     0.00000     0.00000     0.00000
  augment  1409.40625  1409.40625  1409.40625     0.00000     0.00000     0.00000
  Kinetic 10488.68499 10486.57234 10486.56901    -4.67231   -12.54768     4.17397
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.82391   -42.54472   -38.06744     2.60070    -3.04431     1.41772
  in kB     -25.44781   -30.22199   -27.04152     1.84743    -2.16255     1.00709
  external pressure =      -27.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -8.86 kB
  Total+kin.    -6.516     -10.608      -9.445       3.835      -1.639      -0.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.98127344 eV

  energy  without entropy=    -1439.93010414  energy(sigma->0) =    -1439.96421701
 
 d Force = 0.1685902E+00[ 0.405E-01, 0.297E+00]  d Energy = 0.1683891E+00 0.201E-03
 d Force =-0.2360894E+00[-0.235E+01, 0.188E+01]  d Ewald  =-0.2356091E+00-0.480E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.981273  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.582586 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5340: real time    0.6324
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4639.22       4568.48

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5045: real time   15.8998


--------------------------------------- Iteration   4037(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0649
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7007: real time    3.7011
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8272: real time    3.8564

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1421445E+00  (-0.6499471E-02)
 number of electron     895.9999532 magnetization 
 augmentation part      199.5262781 magnetization 

  free energy =  -0.144012337206E+04  energy without entropy=  -0.144007103902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4037(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0862
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6578: real time    3.6582
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7972: real time    3.8402

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8852383E-02  (-0.9488583E-02)
 number of electron     895.9999532 magnetization 
 augmentation part      199.5200838 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.1616  2.1616  1.9934  1.9934  1.6714  1.4042  1.1402  1.1402  1.1502  0.9741
  0.9741  0.9039  0.9039  0.7329  0.5666  0.5666  0.6075  0.6075  0.4596  0.4596
  0.5534  0.5534  0.4253  0.4253  0.2805  0.4679  0.4679  0.3584  0.3584  0.4054
  0.4054  0.3403  0.3403  0.3800  0.3800  0.3700

  free energy =  -0.144013222445E+04  energy without entropy=  -0.144008013724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4037(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0606
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3998: real time    3.4000
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5366: real time    3.5546

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3561167E-03  (-0.5204669E-03)
 number of electron     895.9999532 magnetization 
 augmentation part      199.5221511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.1645  2.1645  2.0025  2.0025  1.6815  1.3936  1.1819  1.1819  1.1533  1.0178
  1.0178  0.9094  0.9094  0.5151  0.5151  0.7120  0.6092  0.6092  0.5490  0.5490
  0.5623  0.5484  0.5484  0.3739  0.3739  0.2801  0.4556  0.4556  0.4076  0.4076
  0.3352  0.3352  0.3606  0.3606  0.3783  0.3783  0.3999

  free energy =  -0.144013258056E+04  energy without entropy=  -0.144008039986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4037(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0767
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2845: real time    2.2847
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3590: real time    2.3901

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2773175E-04  (-0.5564870E-04)
 number of electron     895.9999532 magnetization 
 augmentation part      199.5221511 magnetization 

  free energy =  -0.144013260830E+04  energy without entropy=  -0.144008058378E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.1996: real time    0.1997
    FORCOR:  cpu time    0.0649: real time    0.0654
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.94958-17131.29702-17079.96098    -1.96742  -379.99484  -189.96160
  Hartree  2483.95663  2663.84320  2645.58102   -13.82542  -359.13474  -164.46065
  E(xc)   -3987.12875 -3986.56679 -3988.23579     0.91393     0.75057     3.31361
  Local    2441.54163  2159.60920  2133.02936    23.22751   748.14370   348.75765
  n-local -2668.42729 -2668.42729 -2668.42729     0.00000     0.00000     0.00000
  augment  1409.40947  1409.40947  1409.40947     0.00000     0.00000     0.00000
  Kinetic 10487.95034 10485.92536 10485.70169    -5.69284   -13.09979     4.35853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.27903   -43.13535   -38.53401     2.65577    -3.33510     2.00754
  in kB     -25.77111   -30.64155   -27.37295     1.88655    -2.36911     1.42607
  external pressure =      -27.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -9.22 kB
  Total+kin.    -6.913     -10.806      -9.935       3.669      -2.054      -0.055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.13260830 eV

  energy  without entropy=    -1440.08058378  energy(sigma->0) =    -1440.11526679
 
 d Force = 0.1516045E+00[ 0.226E-01, 0.281E+00]  d Energy = 0.1513349E+00 0.270E-03
 d Force = 0.7038767E-01[-0.204E+01, 0.218E+01]  d Ewald  = 0.7076949E-01-0.382E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.132608  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.733921 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5408: real time    0.6086
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4641.61       4568.48

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4769: real time   15.7645


--------------------------------------- Iteration   4038(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0586
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6970: real time    3.6973
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8241: real time    3.8521

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1228335E+00  (-0.5033879E-02)
 number of electron     895.9999574 magnetization 
 augmentation part      199.5200474 magnetization 

  free energy =  -0.144025541409E+04  energy without entropy=  -0.144020723123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4038(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0740
    SETDIJ:  cpu time    0.0254: real time    0.0292
     EDDAV:  cpu time    3.6572: real time    3.6575
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7969: real time    3.8248

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7662066E-02  (-0.8291703E-02)
 number of electron     895.9999574 magnetization 
 augmentation part      199.5161849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.1542  2.1542  1.9718  1.9718  1.8276  1.4349  1.1545  1.1545  1.2027  1.2027
  0.9509  0.9509  0.9239  0.6602  0.6602  0.7098  0.5861  0.5861  0.6220  0.6220
  0.4298  0.4298  0.5382  0.5127  0.5127  0.2599  0.5130  0.3501  0.3501  0.3905
  0.3905  0.3084  0.4259  0.4259  0.3603  0.3603  0.3902  0.3902  0.3927

  free energy =  -0.144026307616E+04  energy without entropy=  -0.144021488097E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4038(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4132: real time    3.4134
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5415: real time    3.5686

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3203344E-03  (-0.4561225E-03)
 number of electron     895.9999574 magnetization 
 augmentation part      199.5170688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.1535  2.1535  1.8744  1.8744  1.8972  1.1902  1.1902  1.0840  1.0840  0.9289
  0.7812  0.7812  0.6753  0.6753  0.7463  0.7463  0.4487  0.4487  0.6074  0.5501
  0.5501  0.4195  0.4195  0.4513  0.4513  0.2649  0.2963  0.2963  0.4392  0.4232
  0.4232  0.3528  0.3528  0.3414  0.3414

  free energy =  -0.144026339649E+04  energy without entropy=  -0.144021510028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4038(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0624
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2479: real time    2.2481
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3188: real time    2.3384

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3192258E-04  (-0.4931778E-04)
 number of electron     895.9999574 magnetization 
 augmentation part      199.5170688 magnetization 

  free energy =  -0.144026342841E+04  energy without entropy=  -0.144021508078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.64440-17143.99146-17064.93412   -14.26106  -374.10818  -188.25711
  Hartree  2482.44297  2652.41501  2658.21188   -24.98780  -355.32029  -164.41380
  E(xc)   -3987.00759 -3986.58069 -3987.98846     0.74943     0.66298     3.25110
  Local    2445.44983  2183.41559  2105.23142    47.84643   738.77693   347.45099
  n-local -2668.01658 -2668.01658 -2668.01658     0.00000     0.00000     0.00000
  augment  1409.42842  1409.42842  1409.42842     0.00000     0.00000     0.00000
  Kinetic 10487.31784 10485.37768 10484.89154    -6.63065   -13.55346     4.49656
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.66099   -43.58351   -38.80737     2.71635    -3.54202     2.52774
  in kB     -26.04243   -30.95990   -27.56713     1.92958    -2.51611     1.79560
  external pressure =      -28.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -9.48 kB
  Total+kin.    -7.278     -10.894     -10.280       3.508      -2.393      -0.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.26342841 eV

  energy  without entropy=    -1440.21508078  energy(sigma->0) =    -1440.24731253
 
 d Force = 0.1312127E+00[ 0.692E-03, 0.262E+00]  d Energy = 0.1308201E+00 0.393E-03
 d Force = 0.3621903E+00[-0.173E+01, 0.246E+01]  d Ewald  = 0.3624816E+00-0.291E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1567


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.263428  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.864741 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5377: real time    0.6642
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.48 KBytes
  max/ min on nodes  :       4642.31       4569.75

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4460: real time   15.7868


--------------------------------------- Iteration   4039(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0786
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7356: real time    3.7358
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8629: real time    3.9047

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9844524E-01  (-0.5444243E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.5186659 magnetization 

  free energy =  -0.144036184173E+04  energy without entropy=  -0.144032085654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4039(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0646
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6511: real time    3.6515
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0578: real time    0.0610
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7868: real time    3.8132

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8228900E-02  (-0.8793040E-02)
 number of electron     895.9999704 magnetization 
 augmentation part      199.5134898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.1579  2.1579  2.0360  1.8575  1.8575  1.2613  1.2613  1.0786  1.0786  0.9235
  0.9235  0.8710  0.8100  0.8100  0.6849  0.6849  0.5966  0.5966  0.4659  0.4659
  0.5464  0.5464  0.4675  0.4675  0.4589  0.4589  0.3917  0.3917  0.2698  0.3131
  0.3131  0.3054  0.3961  0.3961  0.3716  0.3687  0.3687

  free energy =  -0.144037007063E+04  energy without entropy=  -0.144032892291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4039(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0627
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4703: real time    3.4714
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6117: real time    3.6298

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3667477E-03  (-0.4718376E-03)
 number of electron     895.9999704 magnetization 
 augmentation part      199.5139520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1658  2.1658  2.0314  1.8220  1.8220  1.4182  1.1055  1.1055  1.1087  0.9095
  0.9095  0.9388  0.8318  0.8318  0.7162  0.7162  0.5813  0.5813  0.4636  0.4636
  0.5555  0.5555  0.5315  0.4425  0.4425  0.2822  0.2822  0.2704  0.4470  0.4470
  0.3914  0.3914  0.4544  0.4090  0.3673  0.3673  0.3592  0.3592

  free energy =  -0.144037043738E+04  energy without entropy=  -0.144032966329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4039(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0730
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2093: real time    2.2095
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2764: real time    2.3104

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3039902E-04  (-0.4768822E-04)
 number of electron     895.9999704 magnetization 
 augmentation part      199.5139520 magnetization 

  free energy =  -0.144037046778E+04  energy without entropy=  -0.144032960432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5541: real time    0.5545
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17234.80993-17156.18782-17049.21436   -26.57609  -368.03219  -186.69608
  Hartree  2480.55614  2641.19879  2670.72129   -36.35081  -351.44046  -164.39799
  E(xc)   -3986.91847 -3986.62303 -3987.78078     0.58054     0.57613     3.18134
  Local    2451.21028  2206.63274  2077.03228    72.65928   729.14522   346.28590
  n-local -2667.69029 -2667.69029 -2667.69029     0.00000     0.00000     0.00000
  augment  1409.45101  1409.45101  1409.45101     0.00000     0.00000     0.00000
  Kinetic 10486.86345 10484.90563 10484.18600    -7.48694   -13.90514     4.55975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.96928   -43.94446   -38.92632     2.82598    -3.65643     2.93292
  in kB     -26.26143   -31.21630   -27.65163     2.00746    -2.59738     2.08342
  external pressure =      -28.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -9.68 kB
  Total+kin.    -7.607     -10.915     -10.506       3.384      -2.648      -0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.37046778 eV

  energy  without entropy=    -1440.32960432  energy(sigma->0) =    -1440.35684662
 
 d Force = 0.1071258E+00[-0.248E-01, 0.239E+00]  d Energy = 0.1070394E+00 0.864E-04
 d Force = 0.6419023E+00[-0.144E+01, 0.272E+01]  d Ewald  = 0.6421227E+00-0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1356


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.370468  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.971780 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5390: real time    0.6351
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4641.61       4570.17

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4882: real time   15.8448


--------------------------------------- Iteration   4040(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0603
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6884: real time    3.6888
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8145: real time    3.8387

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7237983E-01  (-0.4779296E-02)
 number of electron     895.9999916 magnetization 
 augmentation part      199.5160078 magnetization 

  free energy =  -0.144044281721E+04  energy without entropy=  -0.144041156209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4040(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0744
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6442: real time    3.6446
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8137

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7380072E-02  (-0.7936034E-02)
 number of electron     895.9999916 magnetization 
 augmentation part      199.5095990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.2603  2.1093  1.8945  1.6668  1.6668  1.4788  1.1051  0.9561  0.9561  0.9121
  0.8192  0.8192  0.8442  0.5022  0.5022  0.5976  0.5976  0.6159  0.6159  0.6469
  0.4746  0.4746  0.2290  0.3983  0.3983  0.2891  0.2891  0.2937  0.4869  0.4869
  0.3696  0.3696  0.3805  0.3805  0.4182

  free energy =  -0.144045019728E+04  energy without entropy=  -0.144041876992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4040(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3919: real time    3.3923
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5187: real time    3.5476

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3268764E-03  (-0.4308848E-03)
 number of electron     895.9999916 magnetization 
 augmentation part      199.5119393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.2209  2.1505  1.8614  1.6922  1.6922  1.2953  1.2953  0.9486  0.9486  0.9115
  0.9115  0.8252  0.8252  0.6077  0.6077  0.5136  0.5136  0.6298  0.6298  0.6444
  0.5063  0.5063  0.3796  0.3796  0.2906  0.2906  0.2735  0.2735  0.5057  0.4185
  0.4185  0.3540  0.3760  0.3760  0.4239  0.4105

  free energy =  -0.144045052416E+04  energy without entropy=  -0.144041930026E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4040(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0696
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1927: real time    2.1930
       DOS:  cpu time    0.0020: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.2651: real time    2.2912

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2704382E-04  (-0.4482542E-04)
 number of electron     895.9999916 magnetization 
 augmentation part      199.5119393 magnetization 

  free energy =  -0.144045055120E+04  energy without entropy=  -0.144041924725E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0736: real time    0.0736
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5605: real time    0.5614
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.35358-17167.90533-17032.86527   -38.84313  -361.83769  -185.27024
  Hartree  2477.92313  2629.87273  2683.72015   -47.67001  -347.45607  -164.33403
  E(xc)   -3986.86656 -3986.69590 -3987.62263     0.41221     0.49489     3.10847
  Local    2459.06304  2229.58135  2047.79929    97.29659   719.30594   345.15739
  n-local -2667.44419 -2667.44419 -2667.44419     0.00000     0.00000     0.00000
  augment  1409.47122  1409.47122  1409.47122     0.00000     0.00000     0.00000
  Kinetic 10486.61712 10484.50681 10483.62262    -8.26799   -14.15865     4.52938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.22128   -44.24479   -38.95029     2.92767    -3.65157     3.19098
  in kB     -26.44044   -31.42965   -27.66866     2.07969    -2.59392     2.26674
  external pressure =      -28.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -9.82 kB
  Total+kin.    -7.910     -10.891     -10.655       3.261      -2.796      -0.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.45055120 eV

  energy  without entropy=    -1440.41924725  energy(sigma->0) =    -1440.44011655
 
 d Force = 0.8005563E-01[-0.531E-01, 0.213E+00]  d Energy = 0.8008342E-01-0.278E-04
 d Force = 0.9118462E+00[-0.116E+01, 0.298E+01]  d Ewald  = 0.9120068E+00-0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.450551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.051864 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5336: real time    0.6230
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4638.38       4572.56

    ORTHCH:  cpu time    0.2625: real time    0.2625
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3387: real time   15.6383


--------------------------------------- Iteration   4041(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0763
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.8131: real time    3.8134
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9387: real time    3.9787

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4192138E-01  (-0.5269307E-02)
 number of electron     896.0000130 magnetization 
 augmentation part      199.5158463 magnetization 

  free energy =  -0.144049244554E+04  energy without entropy=  -0.144047101134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4041(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6201: real time    3.6205
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7491: real time    3.7780

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8027379E-02  (-0.8590616E-02)
 number of electron     896.0000129 magnetization 
 augmentation part      199.5089858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.2800  2.1072  1.8554  1.7427  1.7427  1.4532  1.4532  0.9771  0.9771  0.8850
  0.8850  0.8516  0.8516  0.7802  0.6593  0.6593  0.5946  0.5946  0.4519  0.4519
  0.6383  0.5720  0.5720  0.4417  0.4417  0.4004  0.4004  0.2924  0.2924  0.2829
  0.2829  0.4337  0.4337  0.4102  0.4102  0.3680  0.3680  0.3626

  free energy =  -0.144050047292E+04  energy without entropy=  -0.144047907867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4041(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0646
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4305: real time    3.4308
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5682: real time    3.5927

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3691551E-03  (-0.4503516E-03)
 number of electron     896.0000129 magnetization 
 augmentation part      199.5098406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.2789  2.0873  1.8551  1.7335  1.7335  1.4617  1.4617  1.1630  0.9752  0.9752
  0.9281  0.8708  0.8708  0.7670  0.6342  0.6342  0.4268  0.4268  0.6176  0.6176
  0.6663  0.6140  0.6140  0.4461  0.4461  0.4421  0.4421  0.4014  0.4014  0.2923
  0.2923  0.2865  0.2865  0.3249  0.4227  0.4095  0.4095  0.3714  0.3714

  free energy =  -0.144050084207E+04  energy without entropy=  -0.144047948233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4041(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2176: real time    2.2180
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2772: real time    2.3068

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3624105E-04  (-0.4487673E-04)
 number of electron     896.0000129 magnetization 
 augmentation part      199.5098406 magnetization 

  free energy =  -0.144050087831E+04  energy without entropy=  -0.144047948613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0391: real time    0.0391
    FORNL :  cpu time    0.5553: real time    0.5554
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0399: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.14015-17179.17374-17015.98180   -51.00276  -355.58497  -183.96828
  Hartree  2474.98359  2618.58805  2696.66175   -59.05018  -343.44325  -164.31053
  E(xc)   -3986.86340 -3986.80389 -3987.52454     0.24602     0.41960     3.03519
  Local    2468.41640  2252.12307  2018.16754   121.84280   709.36092   344.16512
  n-local -2667.28443 -2667.28443 -2667.28443     0.00000     0.00000     0.00000
  augment  1409.46805  1409.46805  1409.46805     0.00000     0.00000     0.00000
  Kinetic 10486.57290 10484.14828 10483.22713    -8.98158   -14.30808     4.39662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.47852   -44.56609   -38.89777     3.05431    -3.55578     3.31812
  in kB     -26.62317   -31.65789   -27.63135     2.16965    -2.52588     2.35705
  external pressure =      -28.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -9.95 kB
  Total+kin.    -8.227     -10.885     -10.737       3.164      -2.855      -0.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.50087831 eV

  energy  without entropy=    -1440.47948613  energy(sigma->0) =    -1440.49374759
 
 d Force = 0.5034544E-01[-0.842E-01, 0.185E+00]  d Energy = 0.5032711E-01 0.183E-04
 d Force = 0.1171207E+01[-0.886E+00, 0.323E+01]  d Ewald  = 0.1171326E+01-0.119E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.500878  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.102191 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5319: real time    0.6413
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4641.61       4572.70

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4766: real time   15.7742


--------------------------------------- Iteration   4042(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0585
    SETDIJ:  cpu time    0.0264: real time    0.0264
     EDDAV:  cpu time    3.7569: real time    3.7572
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8841: real time    3.9056

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1171139E-01  (-0.4169715E-02)
 number of electron     896.0000246 magnetization 
 augmentation part      199.5129974 magnetization 

  free energy =  -0.144051255346E+04  energy without entropy=  -0.144050008909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4042(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0595
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6636: real time    3.6639
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8163

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6812956E-02  (-0.7385489E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5117613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.3362  2.2693  1.7112  1.7112  1.5895  1.4074  1.4074  1.0647  1.0647  0.9839
  0.9839  0.7431  0.7431  0.7546  0.7546  0.4743  0.4743  0.5976  0.5976  0.4853
  0.4853  0.4884  0.4884  0.4171  0.4171  0.3247  0.3247  0.2756  0.2756  0.4778
  0.4149  0.3880  0.3880  0.3277  0.3503  0.3755

  free energy =  -0.144051936642E+04  energy without entropy=  -0.144050679583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4042(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0619
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4824: real time    3.4828
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6131: real time    3.6414

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3134505E-03  (-0.3963281E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5106892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.3015  2.3015  1.7798  1.7043  1.7043  1.3909  1.3909  1.0563  1.0563  0.9880
  0.9880  0.7267  0.7267  0.7445  0.7445  0.7509  0.7509  0.4811  0.4811  0.5461
  0.5461  0.4748  0.4748  0.4102  0.4102  0.3232  0.3232  0.4093  0.4093  0.4736
  0.2767  0.2767  0.4115  0.3399  0.3399  0.3670  0.3670

  free energy =  -0.144051967987E+04  energy without entropy=  -0.144050711661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4042(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0679
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1355: real time    2.1362
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2105: real time    2.2323

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2485065E-04  (-0.3664880E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5106892 magnetization 

  free energy =  -0.144051970472E+04  energy without entropy=  -0.144050714359E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5668: real time    0.5672
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.99338-17190.03308-16998.68827   -63.00490  -349.32474  -182.77564
  Hartree  2471.65794  2607.45876  2709.33778   -70.38794  -339.31435  -164.26778
  E(xc)   -3986.89886 -3986.93618 -3987.47826     0.08248     0.35028     2.96121
  Local    2479.24739  2274.25404  1988.53314   146.10191   699.24565   343.21780
  n-local -2667.25927 -2667.25927 -2667.25927     0.00000     0.00000     0.00000
  augment  1409.47417  1409.47417  1409.47417     0.00000     0.00000     0.00000
  Kinetic 10486.76239 10483.91003 10483.01620    -9.63540   -14.33342     4.17106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.64110   -44.76300   -38.69599     3.15615    -3.37659     3.30664
  in kB     -26.73866   -31.79776   -27.48801     2.24200    -2.39858     2.34890
  external pressure =      -28.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.99 kB
  Total+kin.    -8.484     -10.797     -10.701       3.058      -2.828      -0.952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.51970472 eV

  energy  without entropy=    -1440.50714359  energy(sigma->0) =    -1440.51551768
 
 d Force = 0.1903116E-01[-0.116E+00, 0.154E+00]  d Energy = 0.1882641E-01 0.205E-03
 d Force = 0.1418671E+01[-0.626E+00, 0.346E+01]  d Ewald  = 0.1418764E+01-0.935E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.519705  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.121017 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5391: real time    0.6502
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4643.30       4576.08

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4556: real time   15.7522


--------------------------------------- Iteration   4043(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7892: real time    3.7895
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9146: real time    3.9505

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1964748E-01  (-0.3831436E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5173034 magnetization 

  free energy =  -0.144050003238E+04  energy without entropy=  -0.144049447438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4043(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0733
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6277: real time    3.6281
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7567: real time    3.7962

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6869231E-02  (-0.7409954E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5108501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.3218  2.3218  1.7498  1.7154  1.7154  1.4595  1.4595  1.0819  1.0819  0.9978
  0.9978  1.0123  1.0123  0.7672  0.7672  0.7309  0.4305  0.4305  0.6059  0.6059
  0.6105  0.4735  0.4735  0.4914  0.4914  0.5333  0.3522  0.3522  0.4158  0.4158
  0.2982  0.2982  0.2840  0.3926  0.3926  0.3520  0.3715  0.4072  0.4072

  free energy =  -0.144050690161E+04  energy without entropy=  -0.144050132033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4043(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4535: real time    3.4538
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5905: real time    3.6088

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2848966E-03  (-0.3885610E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5118206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.3972  1.9518  1.9518  1.6358  1.6358  1.3671  1.0471  1.0471  1.1769  1.0116
  1.0116  1.0064  0.8886  0.6958  0.6958  0.4501  0.4501  0.5617  0.5617  0.4665
  0.4665  0.5365  0.5365  0.3496  0.3496  0.3062  0.3062  0.4468  0.4468  0.3748
  0.3748  0.3173  0.3173  0.3525  0.4035

  free energy =  -0.144050718651E+04  energy without entropy=  -0.144050159181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4043(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0616: real time    0.0953
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1504: real time    2.1507
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2392: real time    2.2738

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2411289E-04  (-0.4293945E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.5118206 magnetization 

  free energy =  -0.144050721062E+04  energy without entropy=  -0.144050157868E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0634: real time    0.0634
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5673: real time    0.5677
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.70125-17200.53178-16981.13195   -74.80965  -343.09709  -181.67276
  Hartree  2468.08361  2596.45295  2722.00464   -81.65655  -335.13061  -164.09666
  E(xc)   -3986.97566 -3987.09637 -3987.48779    -0.07435     0.29209     2.88589
  Local    2491.21458  2296.02530  1958.72936   170.02274   689.08351   342.16521
  n-local -2667.37602 -2667.37602 -2667.37602     0.00000     0.00000     0.00000
  augment  1409.48067  1409.48067  1409.48067     0.00000     0.00000     0.00000
  Kinetic 10487.17582 10483.81705 10483.00098   -10.26310   -14.24903     3.87197
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.72973   -44.85969   -38.41158     3.21910    -3.10115     3.15364
  in kB     -26.80162   -31.86645   -27.28598     2.28671    -2.20293     2.24021
  external pressure =      -28.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -9.98 kB
  Total+kin.    -8.691     -10.650     -10.593       2.935      -2.701      -1.372


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.50721062 eV

  energy  without entropy=    -1440.50157868  energy(sigma->0) =    -1440.50533331
 
 d Force =-0.1211948E-01[-0.147E+00, 0.123E+00]  d Energy =-0.1249409E-01 0.375E-03
 d Force = 0.1650159E+01[-0.385E+00, 0.369E+01]  d Ewald  = 0.1650236E+01-0.771E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.507211  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.108523 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5291: real time    0.6085
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4642.17       4576.08

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4565: real time   15.7594


--------------------------------------- Iteration   4044(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1515
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7765: real time    3.7768
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9025: real time    4.0183

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4999941E-01  (-0.3906908E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.5203769 magnetization 

  free energy =  -0.144045718710E+04  energy without entropy=  -0.144045642907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4044(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6374: real time    3.6377
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7748: real time    3.7997

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6919916E-02  (-0.7475653E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.5172139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.4096  1.9890  1.9890  1.6530  1.6530  1.4288  1.0341  1.0341  1.1006  1.1006
  1.1169  0.9933  0.9933  0.5438  0.5438  0.6942  0.6942  0.5843  0.5843  0.4813
  0.4813  0.4985  0.4985  0.4587  0.4587  0.3655  0.3655  0.3197  0.3197  0.2901
  0.4387  0.4387  0.3280  0.3744  0.3744  0.3864  0.3864

  free energy =  -0.144046410701E+04  energy without entropy=  -0.144046341570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4044(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0622
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4446: real time    3.4449
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5807: real time    3.6020

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3087022E-03  (-0.3956602E-03)
 number of electron     896.0000108 magnetization 
 augmentation part      199.5164868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.4035  1.9923  1.9923  1.6472  1.6472  1.4399  1.0281  1.0281  1.1531  1.0947
  1.0947  0.9732  0.9732  0.6998  0.6998  0.7125  0.7125  0.4673  0.4673  0.5205
  0.5205  0.5805  0.5805  0.4514  0.4514  0.3680  0.3680  0.2646  0.3177  0.3177
  0.3827  0.3827  0.3388  0.3388  0.4350  0.4350  0.4037  0.4037

  free energy =  -0.144046441572E+04  energy without entropy=  -0.144046379254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4044(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0641
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1070: real time    2.1072
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1697: real time    2.1998

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2106988E-04  (-0.3735042E-04)
 number of electron     896.0000108 magnetization 
 augmentation part      199.5164868 magnetization 

  free energy =  -0.144046443679E+04  energy without entropy=  -0.144046379224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5604: real time    0.5608
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.02442-17210.72578-16963.47342   -86.38494  -336.93309  -180.63301
  Hartree  2464.32230  2585.47235  2734.55449   -92.66186  -330.98515  -163.94126
  E(xc)   -3987.08855 -3987.28589 -3987.54979    -0.21959     0.24617     2.81046
  Local    2503.99620  2317.59621  1929.02457   193.37728   678.97378   341.12590
  n-local -2667.60203 -2667.60203 -2667.60203     0.00000     0.00000     0.00000
  augment  1409.49566  1409.49566  1409.49566     0.00000     0.00000     0.00000
  Kinetic 10487.77129 10483.89862 10483.14779   -10.88158   -14.05849     3.52378
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.76102   -44.78234   -38.03421     3.22930    -2.75678     2.88587
  in kB     -26.82385   -31.81150   -27.01792     2.29396    -1.95830     2.05000
  external pressure =      -28.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -9.89 kB
  Total+kin.    -8.856     -10.394     -10.406       2.784      -2.493      -1.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.46443679 eV

  energy  without entropy=    -1440.46379224  energy(sigma->0) =    -1440.46422194
 
 d Force =-0.4224994E-01[-0.177E+00, 0.929E-01]  d Energy =-0.4277384E-01 0.524E-03
 d Force = 0.1858764E+01[-0.169E+00, 0.389E+01]  d Ewald  = 0.1858843E+01-0.790E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1451


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.464437  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.065749 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5333: real time    0.6386
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4640.91       4579.59

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3733: real time   15.7926


--------------------------------------- Iteration   4045(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0623
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8018: real time    3.8022
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9280: real time    3.9542

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7935659E-01  (-0.4683524E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5262410 magnetization 

  free energy =  -0.144038505913E+04  energy without entropy=  -0.144038793441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4045(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6271: real time    3.6280
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0624
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.7898

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8164997E-02  (-0.8695008E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.5210067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.3082  1.9323  1.9323  1.6871  1.6871  1.2112  1.2112  1.0561  1.0561  0.9353
  0.9353  0.8921  0.8921  0.7947  0.7947  0.4512  0.4512  0.6277  0.4992  0.4992
  0.2887  0.2887  0.4193  0.4193  0.3411  0.3411  0.4741  0.4741  0.4428  0.4428
  0.3582  0.3582  0.3968  0.3968  0.4122

  free energy =  -0.144039322413E+04  energy without entropy=  -0.144039615111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4045(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0625
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5206: real time    3.5210
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0589: real time    0.0601
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6470: real time    3.6782

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3845255E-03  (-0.4632451E-03)
 number of electron     895.9999851 magnetization 
 augmentation part      199.5221102 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.3105  1.9339  1.9339  1.6959  1.6959  1.2211  1.2211  1.0535  1.0535  0.9615
  0.9615  0.9034  0.9034  0.7735  0.7735  0.4679  0.4679  0.6487  0.5705  0.5705
  0.4334  0.4334  0.4531  0.4531  0.2914  0.2914  0.3412  0.3412  0.4668  0.4668
  0.4291  0.4291  0.3652  0.3652  0.3853  0.3853

  free energy =  -0.144039360865E+04  energy without entropy=  -0.144039637101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4045(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1970: real time    2.1974
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.2668: real time    2.2877

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3477556E-04  (-0.4663880E-04)
 number of electron     895.9999851 magnetization 
 augmentation part      199.5221102 magnetization 

  free energy =  -0.144039364343E+04  energy without entropy=  -0.144039647801E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.70321-17220.67555-16945.88009   -97.70260  -330.85769  -179.62511
  Hartree  2460.67758  2574.39090  2746.78988  -103.44178  -326.82702  -163.44573
  E(xc)   -3987.23318 -3987.49476 -3987.65463    -0.35267     0.21165     2.73549
  Local    2517.06023  2339.14032  1899.76716   216.17211   668.86052   339.71822
  n-local -2667.92849 -2667.92849 -2667.92849     0.00000     0.00000     0.00000
  augment  1409.54250  1409.54250  1409.54250     0.00000     0.00000     0.00000
  Kinetic 10488.57295 10484.19584 10483.46440   -11.50351   -13.75178     3.15849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.64310   -44.46072   -37.53074     3.17156    -2.36432     2.54136
  in kB     -26.74008   -31.58303   -26.66027     2.25294    -1.67951     1.80528
  external pressure =      -28.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.67 kB
  Total+kin.    -8.909      -9.983     -10.115       2.596      -2.216      -2.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.39364343 eV

  energy  without entropy=    -1440.39647801  energy(sigma->0) =    -1440.39458829
 
 d Force =-0.7046362E-01[-0.205E+00, 0.639E-01]  d Energy =-0.7079336E-01 0.330E-03
 d Force = 0.2035228E+01[ 0.112E-01, 0.406E+01]  d Ewald  = 0.2035342E+01-0.113E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.393643  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.994956 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5198: real time    0.6197
    FEWALD:  cpu time    0.0086: real time    0.0095

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4643.16       4581.84

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5366: real time   15.8284


--------------------------------------- Iteration   4046(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0606
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6864: real time    3.6867
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8122: real time    3.8369

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1050626E+00  (-0.4751877E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5345447 magnetization 

  free energy =  -0.144028854609E+04  energy without entropy=  -0.144029364857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4046(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0924
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6408: real time    3.6412
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7878: real time    3.8298

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8700797E-02  (-0.9287344E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5290147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.3084  1.9740  1.9740  1.6464  1.6464  1.3724  1.1665  1.1665  0.9964  0.9964
  0.9585  0.9585  0.8383  0.8383  0.8835  0.4238  0.4238  0.6474  0.6474  0.5158
  0.5158  0.6129  0.6129  0.4955  0.4955  0.2745  0.2745  0.4415  0.4415  0.4155
  0.4155  0.3496  0.3496  0.3575  0.3575  0.3511  0.3926  0.3926

  free energy =  -0.144029724689E+04  energy without entropy=  -0.144030245917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4046(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3008: real time    3.3011
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4440: real time    3.4651

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3893848E-03  (-0.4803403E-03)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5298648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.3075  1.9785  1.9785  1.6128  1.6128  1.4036  1.2025  1.2025  0.9962  0.9962
  0.9593  0.9593  0.8973  0.8358  0.8358  0.4303  0.4303  0.6882  0.6882  0.6796
  0.5191  0.5191  0.4690  0.4690  0.5174  0.4961  0.4961  0.4464  0.4464  0.2750
  0.2750  0.3371  0.3371  0.3269  0.3611  0.3611  0.4400  0.3853  0.3853

  free energy =  -0.144029763627E+04  energy without entropy=  -0.144030275799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4046(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0714: real time    0.0972
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2598: real time    2.2600
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3586: real time    2.3848

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3902861E-04  (-0.5032889E-04)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5298648 magnetization 

  free energy =  -0.144029767530E+04  energy without entropy=  -0.144030281587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1948: real time    0.1948
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.46534-17230.44495-16928.51613  -108.73755  -324.89119  -178.61204
  Hartree  2457.01175  2563.58983  2758.92618  -114.00698  -322.60880  -162.96796
  E(xc)   -3987.40870 -3987.73571 -3987.80634    -0.47015     0.18957     2.65697
  Local    2530.31522  2360.32818  1870.86150   238.37158   658.69726   338.23215
  n-local -2668.30626 -2668.30626 -2668.30626     0.00000     0.00000     0.00000
  augment  1409.60579  1409.60579  1409.60579     0.00000     0.00000     0.00000
  Kinetic 10489.49233 10484.69787 10483.89406   -12.12905   -13.31770     2.79451
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.38668   -43.89672   -36.97267     3.02786    -1.93085     2.10363
  in kB     -26.55793   -31.18240   -26.26384     2.15086    -1.37160     1.49433
  external pressure =      -28.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -9.35 kB
  Total+kin.    -8.852      -9.421      -9.773       2.357      -1.873      -2.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.29767530 eV

  energy  without entropy=    -1440.30281587  energy(sigma->0) =    -1440.29938883
 
 d Force =-0.9565408E-01[-0.229E+00, 0.377E-01]  d Energy =-0.9596813E-01 0.314E-03
 d Force = 0.2167397E+01[ 0.143E+00, 0.419E+01]  d Ewald  = 0.2167559E+01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.297675  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.898988 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5334: real time    0.6476
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4647.52       4582.69

    ORTHCH:  cpu time    0.2538: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3363: real time   15.6319


--------------------------------------- Iteration   4047(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0581
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.7336: real time    3.7339
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8597: real time    3.8810

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1263194E+00  (-0.3948681E-02)
 number of electron     895.9999456 magnetization 
 augmentation part      199.5427505 magnetization 

  free energy =  -0.144017131689E+04  energy without entropy=  -0.144017800123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4047(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0853
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6378: real time    3.6381
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8175

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7926555E-02  (-0.8491749E-02)
 number of electron     895.9999456 magnetization 
 augmentation part      199.5355246 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.2056  2.0115  2.0115  1.8452  1.3424  1.3424  1.0151  1.0151  0.9930  0.9930
  0.8572  0.8572  0.8807  0.8807  0.6008  0.6008  0.4793  0.4793  0.5927  0.5927
  0.5464  0.5464  0.4348  0.4348  0.3912  0.3912  0.2805  0.2805  0.2954  0.3309
  0.3309  0.4201  0.4201  0.3606  0.4061  0.4415

  free energy =  -0.144017924345E+04  energy without entropy=  -0.144018581989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4047(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0615
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3959: real time    3.3963
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5245: real time    3.5525

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3210407E-03  (-0.4483377E-03)
 number of electron     895.9999456 magnetization 
 augmentation part      199.5374496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.2137  1.9948  1.9948  1.8426  1.3407  1.3407  1.1042  1.1042  1.0110  1.0110
  0.9304  0.8700  0.8700  0.7462  0.7462  0.5833  0.5833  0.6582  0.6582  0.5134
  0.5134  0.4392  0.4392  0.5161  0.2909  0.2909  0.4346  0.4346  0.3750  0.3750
  0.3237  0.3237  0.4216  0.4216  0.4317  0.3618  0.3174

  free energy =  -0.144017956449E+04  energy without entropy=  -0.144018623809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4047(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0332: real time    0.9988
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.2172: real time    2.2175
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2767: real time    3.2431

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1218013E-04  (-0.4740954E-04)
 number of electron     895.9999456 magnetization 
 augmentation part      199.5374496 magnetization 

  free energy =  -0.144017957667E+04  energy without entropy=  -0.144018619898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5515: real time    0.5518
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0399: real time    0.0401
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.03481-17240.09942-16911.53103  -119.46549  -319.04889  -177.55423
  Hartree  2453.20717  2552.92562  2770.62913  -124.38402  -318.36366  -162.31282
  E(xc)   -3987.62137 -3988.01710 -3988.00710    -0.56605     0.18467     2.57331
  Local    2543.52027  2381.23994  1842.71432   260.01513   648.55817   336.44393
  n-local -2668.72915 -2668.72915 -2668.72915     0.00000     0.00000     0.00000
  augment  1409.66488  1409.66488  1409.66488     0.00000     0.00000     0.00000
  Kinetic 10490.53610 10485.42359 10484.41784   -12.75686   -12.76042     2.46532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.08840   -43.22312   -36.47259     2.84271    -1.43013     1.61552
  in kB     -26.34605   -30.70390   -25.90860     2.01934    -1.01590     1.14760
  external pressure =      -27.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -9.01 kB
  Total+kin.    -8.753      -8.807      -9.457       2.099      -1.446      -3.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.17957667 eV

  energy  without entropy=    -1440.18619898  energy(sigma->0) =    -1440.18178410
 
 d Force =-0.1179701E+00[-0.251E+00, 0.146E-01]  d Energy =-0.1180986E+00 0.129E-03
 d Force = 0.2238830E+01[ 0.209E+00, 0.427E+01]  d Ewald  = 0.2239049E+01-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1245


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.179577  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.780889 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5303: real time    0.6596
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4643.72       4584.09

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3846: real time   16.6526


--------------------------------------- Iteration   4048(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7619: real time    3.7622
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8919: real time    3.9177

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1466176E+00  (-0.3765851E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5500547 magnetization 

  free energy =  -0.144003294688E+04  energy without entropy=  -0.144003985985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4048(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0626
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6592: real time    3.6596
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7973: real time    3.8188

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7777315E-02  (-0.8470205E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5436981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.1797  2.0124  2.0124  1.7861  1.3661  1.3661  1.3404  1.3404  0.9540  0.9540
  0.9628  0.9033  0.9033  0.7719  0.7719  0.6930  0.6930  0.7600  0.6336  0.6336
  0.4590  0.4590  0.4907  0.4907  0.4291  0.4291  0.3593  0.3593  0.2865  0.2865
  0.3325  0.3325  0.4161  0.4161  0.3285  0.4948  0.4420  0.3955  0.4069

  free energy =  -0.144004072419E+04  energy without entropy=  -0.144004797706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4048(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0644
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3957: real time    3.3960
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5255: real time    3.5558

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3504471E-03  (-0.4354537E-03)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5457076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.0873  2.0873  1.8837  1.6467  1.4341  1.4341  1.3616  0.9942  0.9942  0.8127
  0.8127  0.8786  0.8786  0.8160  0.8160  0.6213  0.6213  0.4977  0.4977  0.4660
  0.4660  0.4554  0.4554  0.5184  0.2907  0.2907  0.4555  0.4555  0.3676  0.3676
  0.3222  0.3222  0.4076  0.3965  0.3965

  free energy =  -0.144004107464E+04  energy without entropy=  -0.144004824096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4048(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2510: real time    2.2512
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3137: real time    2.3405

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3587671E-04  (-0.5295329E-04)
 number of electron     895.9999564 magnetization 
 augmentation part      199.5457076 magnetization 

  free energy =  -0.144004111052E+04  energy without entropy=  -0.144004843874E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.13963-17249.70114-16895.05723  -129.86308  -313.34441  -176.41105
  Hartree  2450.10722  2542.00942  2781.85736  -134.26408  -314.04229  -161.40520
  E(xc)   -3987.87529 -3988.33640 -3988.25578    -0.64425     0.18608     2.49253
  Local    2555.63338  2402.40501  1815.55239   280.72546   638.30363   334.28303
  n-local -2669.14217 -2669.14217 -2669.14217     0.00000     0.00000     0.00000
  augment  1409.70079  1409.70079  1409.70079     0.00000     0.00000     0.00000
  Kinetic 10491.64820 10486.30712 10484.98987   -13.35230   -12.05283     2.18747
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.69898   -42.38886   -35.98627     2.60176    -0.94983     1.14679
  in kB     -26.06942   -30.11127   -25.56314     1.84818    -0.67472     0.81463
  external pressure =      -27.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.61 kB
  Total+kin.    -8.573      -8.106      -9.138       1.812      -0.997      -3.916


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.04111052 eV

  energy  without entropy=    -1440.04843874  energy(sigma->0) =    -1440.04355326
 
 d Force =-0.1382857E+00[-0.270E+00,-0.618E-02]  d Energy =-0.1384661E+00 0.180E-03
 d Force = 0.2232539E+01[ 0.192E+00, 0.427E+01]  d Ewald  = 0.2232832E+01-0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1943


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.041111  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.642423 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5282: real time    0.7298
    FEWALD:  cpu time    0.0087: real time    0.0135

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4640.91       4587.19

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4693: real time   15.9623


--------------------------------------- Iteration   4049(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0852
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7531: real time    3.7534
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8814: real time    3.9291

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1674559E+00  (-0.5403550E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.5591303 magnetization 

  free energy =  -0.143987361878E+04  energy without entropy=  -0.143988011509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4049(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0621
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6475: real time    3.6478
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7743: real time    3.8027

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9039977E-02  (-0.9702467E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.5514296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2831  1.9402  1.9402  1.6463  1.5142  1.5142  1.2736  1.0806  1.0806  0.9788
  0.9788  0.8508  0.8508  0.7566  0.7566  0.6405  0.6405  0.6834  0.6049  0.2422
  0.4499  0.4499  0.4704  0.4704  0.3582  0.3582  0.4909  0.4909  0.4508  0.4508
  0.3412  0.3513  0.3628  0.3628  0.3915  0.3915  0.4239

  free energy =  -0.143988265876E+04  energy without entropy=  -0.143988945053E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4049(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0620
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3623: real time    3.3626
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4910: real time    3.5192

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3940366E-03  (-0.5073892E-03)
 number of electron     895.9999790 magnetization 
 augmentation part      199.5534308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2426  1.9636  1.9636  1.5870  1.5870  1.5357  1.2987  1.0805  1.0805  1.0025
  1.0025  0.8417  0.8417  0.7065  0.7065  0.7149  0.7149  0.6631  0.6631  0.4380
  0.4380  0.2313  0.4667  0.4667  0.5359  0.4272  0.4272  0.4763  0.4763  0.3685
  0.3685  0.3101  0.3101  0.3544  0.3600  0.3600  0.4229  0.4229

  free energy =  -0.143988305280E+04  energy without entropy=  -0.143988947420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4049(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0609
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1879: real time    2.1881
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2504: real time    2.2772

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2765443E-04  (-0.5233347E-04)
 number of electron     895.9999790 magnetization 
 augmentation part      199.5534308 magnetization 

  free energy =  -0.143988308045E+04  energy without entropy=  -0.143988957696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.52064-17259.30788-16879.20171  -139.90237  -307.79090  -175.14308
  Hartree  2446.98259  2531.37703  2792.76535  -143.93773  -309.54093  -160.28134
  E(xc)   -3988.16833 -3988.70413 -3988.54826    -0.70325     0.19388     2.40631
  Local    2567.05308  2423.17820  1789.22691   300.76658   627.82414   331.77789
  n-local -2669.48486 -2669.48486 -2669.48486     0.00000     0.00000     0.00000
  augment  1409.71742  1409.71742  1409.71742     0.00000     0.00000     0.00000
  Kinetic 10492.84013 10487.39116 10485.61798   -13.88566   -11.20873     1.96920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.21210   -41.46454   -35.53865     2.33757    -0.52254     0.72898
  in kB     -25.72356   -29.45468   -25.24517     1.66051    -0.37119     0.51784
  external pressure =      -26.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.17 kB
  Total+kin.    -8.306      -7.373      -8.832       1.519      -0.551      -4.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.88308045 eV

  energy  without entropy=    -1439.88957696  energy(sigma->0) =    -1439.88524595
 
 d Force =-0.1578626E+00[-0.290E+00,-0.258E-01]  d Energy =-0.1580301E+00 0.167E-03
 d Force = 0.2131820E+01[ 0.765E-01, 0.419E+01]  d Ewald  = 0.2132189E+01-0.369E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.883080  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.484393 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5229: real time    0.6030
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4638.52       4585.64

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3523: real time   15.6529


--------------------------------------- Iteration   4050(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0732
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7998: real time    3.8001
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9280: real time    3.9638

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1900838E+00  (-0.7603880E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5644583 magnetization 

  free energy =  -0.143969296899E+04  energy without entropy=  -0.143969662184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4050(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.1095
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6375: real time    3.6379
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7761: real time    3.8436

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1089387E-01  (-0.1154216E-01)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5595431 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  1.9493  1.9493  1.5940  1.5940  1.5778  1.2965  1.2965  1.1712  1.1712  1.1311
  0.8085  0.8085  0.7579  0.7579  0.6852  0.6852  0.6451  0.6451  0.4611  0.4611
  0.5488  0.2521  0.4399  0.4399  0.4729  0.4729  0.3871  0.3871  0.3541  0.3541
  0.3082  0.3549  0.4109  0.4109  0.5048

  free energy =  -0.143970386287E+04  energy without entropy=  -0.143970754057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4050(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0608
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4552: real time    3.4555
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5855: real time    3.6124

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4581027E-03  (-0.6234780E-03)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5605098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  1.9557  1.9557  1.5896  1.5896  1.4511  1.4511  1.3484  1.1709  1.1709  1.1365
  0.8358  0.8358  0.7692  0.7692  0.8126  0.6428  0.6428  0.4612  0.4612  0.6049
  0.6049  0.4791  0.4791  0.2511  0.4432  0.4432  0.3545  0.3545  0.3759  0.3759
  0.4671  0.4486  0.4486  0.3240  0.3512  0.3984

  free energy =  -0.143970432097E+04  energy without entropy=  -0.143970769639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4050(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0587
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3597: real time    2.3599
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4308: real time    2.4471

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1768332E-04  (-0.6812191E-04)
 number of electron     896.0000044 magnetization 
 augmentation part      199.5605098 magnetization 

  free energy =  -0.143970433865E+04  energy without entropy=  -0.143970803802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0392: real time    0.0392
    FORNL :  cpu time    0.5586: real time    0.5587
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17326.93985-17268.96724-16864.04159  -149.55140  -302.40103  -173.71465
  Hartree  2444.62819  2520.71663  2803.01002  -153.02794  -304.90823  -158.96516
  E(xc)   -3988.49919 -3989.10940 -3988.87752    -0.73853     0.21038     2.31513
  Local    2576.76477  2444.01379  1764.16803   319.72444   617.25488   328.85952
  n-local -2669.76455 -2669.76455 -2669.76455     0.00000     0.00000     0.00000
  augment  1409.72407  1409.72407  1409.72407     0.00000     0.00000     0.00000
  Kinetic 10494.12358 10488.61003 10486.29368   -14.34143   -10.23460     1.81985
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.59446   -40.40815   -35.11935     2.06513    -0.07861     0.31470
  in kB     -25.28482   -28.70426   -24.94732     1.46699    -0.05584     0.22355
  external pressure =      -26.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.68 kB
  Total+kin.    -7.927      -6.579      -8.531       1.231      -0.062      -4.751


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.70433865 eV

  energy  without entropy=    -1439.70803802  energy(sigma->0) =    -1439.70557177
 
 d Force =-0.1784321E+00[-0.311E+00,-0.456E-01]  d Energy =-0.1787418E+00 0.310E-03
 d Force = 0.1917869E+01[-0.157E+00, 0.399E+01]  d Ewald  = 0.1918307E+01-0.438E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1425


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.704339  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.305651 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5268: real time    0.6221
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4640.77       4582.12

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6604: real time   16.0139


--------------------------------------- Iteration   4051(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0577
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7491: real time    3.7495
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8754: real time    3.8964

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2120690E+00  (-0.6185704E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5744642 magnetization 

  free energy =  -0.143949225193E+04  energy without entropy=  -0.143949005166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4051(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6316: real time    3.6319
       DOS:  cpu time    0.0019: real time    0.0057
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7667: real time    3.7893

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9741341E-02  (-0.1041261E-01)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5697577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  1.9925  1.9925  1.6673  1.6673  1.5206  1.5206  1.2572  1.1592  1.1592  1.0185
  1.0185  0.9555  0.9555  0.5844  0.5844  0.7107  0.7107  0.6632  0.6632  0.7188
  0.4658  0.4658  0.4510  0.4510  0.2619  0.2852  0.3858  0.3858  0.3616  0.3616
  0.3432  0.3953  0.3953  0.4137  0.4848  0.4848  0.4730  0.4883

  free energy =  -0.143950199327E+04  energy without entropy=  -0.143950038192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4051(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.1010
    SETDIJ:  cpu time    0.0253: real time    0.0297
     EDDAV:  cpu time    3.3884: real time    3.3891
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5310: real time    3.5889

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3984918E-03  (-0.5403136E-03)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5700827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.0088  2.0088  1.6976  1.6976  1.5136  1.5136  1.1847  1.1847  1.2555  1.0634
  1.0634  1.0042  1.0042  0.6732  0.6732  0.7285  0.7285  0.7283  0.4908  0.4908
  0.5632  0.5632  0.4358  0.4358  0.2573  0.3208  0.3208  0.4241  0.4241  0.5306
  0.4806  0.4806  0.4876  0.3921  0.3921  0.3086  0.4353  0.3796  0.3420

  free energy =  -0.143950239176E+04  energy without entropy=  -0.143950048500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4051(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0574: real time    0.0975
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3793: real time    2.3796
       DOS:  cpu time    0.0018: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.4631: real time    2.5062

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3076912E-04  (-0.6221485E-04)
 number of electron     896.0000257 magnetization 
 augmentation part      199.5700827 magnetization 

  free energy =  -0.143950242253E+04  energy without entropy=  -0.143950057195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5611: real time    0.5612
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.18366-17278.71570-16849.62487  -158.77385  -297.18763  -172.09704
  Hartree  2442.68069  2510.45082  2812.85837  -161.79990  -300.24077  -157.50095
  E(xc)   -3988.85440 -3989.53293 -3989.23296    -0.75678     0.23058     2.22207
  Local    2585.02958  2464.64430  1740.22072   337.79393   606.66116   325.60781
  n-local -2670.01406 -2670.01406 -2670.01406     0.00000     0.00000     0.00000
  augment  1409.75852  1409.75852  1409.75852     0.00000     0.00000     0.00000
  Kinetic 10495.50242 10489.96579 10487.07492   -14.68650    -9.15703     1.71472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.71239   -39.07472   -34.59084     1.77690     0.30630    -0.05340
  in kB     -24.65823   -27.75705   -24.57189     1.26224     0.21758    -0.03793
  external pressure =      -25.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.03 kB
  Total+kin.    -7.342      -5.624      -8.139       0.943       0.413      -5.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.50242253 eV

  energy  without entropy=    -1439.50057195  energy(sigma->0) =    -1439.50180567
 
 d Force =-0.2016554E+00[-0.336E+00,-0.678E-01]  d Energy =-0.2019161E+00 0.261E-03
 d Force = 0.1574499E+01[-0.525E+00, 0.367E+01]  d Ewald  = 0.1574999E+01-0.500E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.502423  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.103735 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5341: real time    0.5922
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4640.20       4582.97

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5868: real time   15.8652


--------------------------------------- Iteration   4052(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0619
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7405: real time    3.7409
       DOS:  cpu time    0.0018: real time    0.0039
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.8952

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2390407E+00  (-0.5966353E-02)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5863105 magnetization 

  free energy =  -0.143926335107E+04  energy without entropy=  -0.143925360912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4052(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0638
    SETDIJ:  cpu time    0.0258: real time    0.0272
     EDDAV:  cpu time    3.6638: real time    3.6640
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7920: real time    3.8233

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1004090E-01  (-0.1068480E-01)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5852578 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  1.7880  1.7880  1.9202  1.8087  1.8087  1.2851  1.2851  1.0690  1.0690  1.0967
  0.9304  0.9304  0.8009  0.8009  0.5421  0.5421  0.7753  0.4668  0.4668  0.4983
  0.4983  0.5531  0.5531  0.2603  0.3646  0.3646  0.3902  0.3902  0.3178  0.3178
  0.4405  0.4405  0.3657  0.3950  0.4151  0.4819

  free energy =  -0.143927339197E+04  energy without entropy=  -0.143926381006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4052(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1159
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3434: real time    3.3437
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4736: real time    3.5550

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3873088E-03  (-0.5643765E-03)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5841156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  1.7946  1.7946  1.8826  1.8826  1.7870  1.3107  1.3107  1.0765  1.0765  1.0407
  0.9404  0.9404  0.8044  0.8044  0.5533  0.5533  0.8006  0.4625  0.4625  0.6174
  0.5381  0.5381  0.4903  0.4903  0.3821  0.3821  0.2546  0.3783  0.3783  0.3206
  0.3206  0.4824  0.4329  0.4329  0.4125  0.4125  0.3649

  free energy =  -0.143927377927E+04  energy without entropy=  -0.143926409714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4052(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0791
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3010: real time    2.3013
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3748: real time    2.4077

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3893414E-04  (-0.6116625E-04)
 number of electron     896.0000316 magnetization 
 augmentation part      199.5841156 magnetization 

  free energy =  -0.143927381821E+04  energy without entropy=  -0.143926410684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0407
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.07258-17288.57183-16835.96961  -167.53141  -292.16614  -170.27018
  Hartree  2441.64718  2500.22722  2822.65028  -170.12892  -295.66595  -156.01675
  E(xc)   -3989.22672 -3989.96615 -3989.60308    -0.75092     0.25229     2.12705
  Local    2591.29267  2485.58301  1717.19089   354.84871   596.20411   322.16407
  n-local -2670.23399 -2670.23399 -2670.23399     0.00000     0.00000     0.00000
  augment  1409.87090  1409.87090  1409.87090     0.00000     0.00000     0.00000
  Kinetic 10496.99586 10491.41601 10487.96729   -14.91904    -8.01373     1.63710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.35815   -37.30631   -33.75879     1.51843     0.61058    -0.35871
  in kB     -23.69624   -26.50084   -23.98084     1.07863     0.43373    -0.25481
  external pressure =      -24.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -6.10 kB
  Total+kin.    -6.402      -4.395      -7.516       0.688       0.852      -5.375


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.27381821 eV

  energy  without entropy=    -1439.26410684  energy(sigma->0) =    -1439.27058109
 
 d Force =-0.2286217E+00[-0.364E+00,-0.933E-01]  d Energy =-0.2286043E+00-0.174E-04
 d Force = 0.1089274E+01[-0.104E+01, 0.322E+01]  d Ewald  = 0.1089786E+01-0.513E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.273818  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.875131 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5228: real time    0.5882
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4636.83       4579.59

    ORTHCH:  cpu time    0.2502: real time    0.2503
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4258: real time   15.7334


--------------------------------------- Iteration   4053(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7380: real time    3.7384
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8672: real time    3.8986

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2705187E+00  (-0.6728218E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.6072145 magnetization 

  free energy =  -0.143900326060E+04  energy without entropy=  -0.143898314096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4053(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0622
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6235: real time    3.6240
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7638: real time    3.7836

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1009387E-01  (-0.1076707E-01)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5957333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  1.8772  1.8788  1.8788  1.8004  1.8004  1.3337  1.3337  1.0905  1.0905  1.0128
  1.0128  0.9440  0.7123  0.7123  0.8159  0.8159  0.5434  0.5434  0.7507  0.7195
  0.4654  0.4654  0.5032  0.5032  0.4038  0.4038  0.2663  0.3622  0.3622  0.4929
  0.4929  0.3242  0.3242  0.4656  0.4656  0.3592  0.3773  0.3998  0.3998

  free energy =  -0.143901335447E+04  energy without entropy=  -0.143899362700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4053(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0611
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4003: real time    3.4007
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5388: real time    3.5578

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4554401E-03  (-0.5680617E-03)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5977376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.0525  1.7712  1.7712  1.7680  1.4913  1.1879  1.1879  1.1439  0.9508  0.9508
  0.7278  0.7278  0.7895  0.7895  0.6281  0.6281  0.5322  0.5322  0.6740  0.6296
  0.6296  0.4573  0.4573  0.4841  0.4841  0.2643  0.3644  0.3644  0.3307  0.3307
  0.3332  0.4401  0.4401  0.3925  0.3925

  free energy =  -0.143901380991E+04  energy without entropy=  -0.143899408022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4053(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0629
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2873: real time    2.2875
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3508: real time    2.3791

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4907657E-04  (-0.6425952E-04)
 number of electron     896.0000178 magnetization 
 augmentation part      199.5977376 magnetization 

  free energy =  -0.143901385899E+04  energy without entropy=  -0.143899417266E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0348: real time    0.0348
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0636: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0062: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.46305-17298.53838-16823.06958  -175.78364  -287.35562  -168.22588
  Hartree  2441.24311  2490.17891  2831.95719  -177.99229  -290.98828  -154.31217
  E(xc)   -3989.64329 -3990.43254 -3990.01365    -0.72705     0.28118     2.03551
  Local    2595.47865  2506.47446  1695.28541   370.79511   585.75692   318.33972
  n-local -2670.42643 -2670.42643 -2670.42643     0.00000     0.00000     0.00000
  augment  1409.95614  1409.95614  1409.95614     0.00000     0.00000     0.00000
  Kinetic 10498.57969 10492.92342 10488.99605   -15.01067    -6.84709     1.55091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.90666   -35.49589   -32.94635     1.28146     0.84711    -0.61191
  in kB     -22.66516   -25.21480   -23.40371     0.91030     0.60175    -0.43467
  external pressure =      -23.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -5.15 kB
  Total+kin.    -5.375      -3.173      -6.891       0.461       1.258      -5.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.01385899 eV

  energy  without entropy=    -1438.99417266  energy(sigma->0) =    -1439.00729688
 
 d Force =-0.2601627E+00[-0.397E+00,-0.123E+00]  d Energy =-0.2599592E+00-0.204E-03
 d Force = 0.4566635E+00[-0.170E+01, 0.261E+01]  d Ewald  = 0.4571710E+00-0.508E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.013859  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.615172 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5341: real time    0.6100
    FEWALD:  cpu time    0.0080: real time    0.0102

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4634.30       4577.34

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4869: real time   15.7931


--------------------------------------- Iteration   4054(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0938
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.8021: real time    3.8024
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9304: real time    3.9870

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.3085939E+00  (-0.8904676E-02)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6161296 magnetization 

  free energy =  -0.143870521604E+04  energy without entropy=  -0.143867479417E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4054(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0632
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5587: real time    3.5592
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0607
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6889: real time    3.7175

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1161418E-01  (-0.1226777E-01)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6104706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.0695  1.8251  1.7906  1.7906  1.5198  1.2415  1.2415  1.1613  1.0451  1.0451
  0.9065  0.9065  0.7160  0.7160  0.7710  0.7710  0.6888  0.6267  0.6267  0.5112
  0.5112  0.4602  0.4602  0.4849  0.4849  0.4846  0.4846  0.3656  0.3656  0.2642
  0.3771  0.3771  0.3474  0.3474  0.3336  0.3336  0.4062

  free energy =  -0.143871683022E+04  energy without entropy=  -0.143868642926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4054(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0600
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4039: real time    3.4043
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0624
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5358: real time    3.5614

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4887951E-03  (-0.6439241E-03)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6117780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.0601  1.8372  1.8372  1.5805  1.4439  1.4439  1.2846  1.2846  1.0715  1.0715
  0.8650  0.8650  0.7918  0.7918  0.7865  0.7865  0.5347  0.5347  0.6926  0.6247
  0.6247  0.4868  0.4868  0.4326  0.4326  0.3525  0.3525  0.4903  0.4903  0.2801
  0.2801  0.4473  0.4258  0.3884  0.3884  0.3316  0.3592  0.3592

  free energy =  -0.143871731901E+04  energy without entropy=  -0.143868694907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4054(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0796
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3782: real time    2.3788
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4507: real time    2.4869

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4380506E-04  (-0.7005357E-04)
 number of electron     895.9999975 magnetization 
 augmentation part      199.6117780 magnetization 

  free energy =  -0.143871736282E+04  energy without entropy=  -0.143868687853E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0646: real time    0.0661
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.25075-17308.59817-16810.89793  -183.49097  -282.77488  -165.96816
  Hartree  2441.72912  2480.41865  2840.79060  -185.36103  -286.31682  -152.56753
  E(xc)   -3990.11038 -3990.94086 -3990.46867    -0.68658     0.30450     1.95231
  Local    2597.26673  2527.23155  1674.55718   385.55206   575.44077   314.41187
  n-local -2670.59433 -2670.59433 -2670.59433     0.00000     0.00000     0.00000
  augment  1410.00458  1410.00458  1410.00458     0.00000     0.00000     0.00000
  Kinetic 10500.23376 10494.44800 10490.17110   -14.95799    -5.67038     1.41654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.35275   -33.66206   -32.06896     1.05550     0.98319    -0.75497
  in kB     -21.56132   -23.91212   -22.78045     0.74978     0.69842    -0.53630
  external pressure =      -22.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.14 kB
  Total+kin.    -4.259      -1.969      -6.206       0.254       1.602      -5.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.71736282 eV

  energy  without entropy=    -1438.68687853  energy(sigma->0) =    -1438.70720139
 
 d Force =-0.2963990E+00[-0.435E+00,-0.158E+00]  d Energy =-0.2964962E+00 0.971E-04
 d Force =-0.3245776E+00[-0.251E+01, 0.186E+01]  d Ewald  =-0.3240995E+00-0.478E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.717363  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.318675 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5210: real time    0.6152
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4633.03       4576.78

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5311: real time   15.8682


--------------------------------------- Iteration   4055(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0599
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8028: real time    3.8032
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0610
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9312: real time    3.9547

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.3506827E+00  (-0.8283001E-02)
 number of electron     895.9999771 magnetization 
 augmentation part      199.6292246 magnetization 

  free energy =  -0.143836663629E+04  energy without entropy=  -0.143832567257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4055(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0913
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6127: real time    3.6131
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7519: real time    3.8018

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1140584E-01  (-0.1200549E-01)
 number of electron     895.9999771 magnetization 
 augmentation part      199.6228741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.0565  1.9631  1.9631  1.6564  1.4603  1.4603  1.1153  1.1153  0.9951  0.9951
  0.8559  0.8559  0.7467  0.7467  0.6934  0.6934  0.6676  0.6481  0.5071  0.5071
  0.4267  0.4267  0.2550  0.3003  0.3003  0.4889  0.4889  0.3517  0.3517  0.3550
  0.3550  0.4411  0.4180  0.4180  0.4085

  free energy =  -0.143837804213E+04  energy without entropy=  -0.143833711648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4055(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0807
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3613: real time    3.3617
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4893: real time    3.5363

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4744036E-03  (-0.6069346E-03)
 number of electron     895.9999771 magnetization 
 augmentation part      199.6244152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.0717  1.9601  1.9601  1.6527  1.4600  1.4600  1.1082  1.1082  1.1083  1.1083
  0.8871  0.8871  0.7554  0.7554  0.7019  0.7019  0.7032  0.7032  0.5000  0.5000
  0.4138  0.4138  0.4715  0.4715  0.2811  0.2811  0.2544  0.3469  0.3469  0.4456
  0.4456  0.4233  0.4233  0.3558  0.4072  0.3768

  free energy =  -0.143837851654E+04  energy without entropy=  -0.143833787627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4055(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0700
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3243: real time    2.3245
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3970: real time    2.4224

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3313024E-04  (-0.6915862E-04)
 number of electron     895.9999771 magnetization 
 augmentation part      199.6244152 magnetization 

  free energy =  -0.143837854967E+04  energy without entropy=  -0.143833784959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5707: real time    0.5710
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.37181-17318.71176-16799.41476  -190.61519  -278.44519  -163.51540
  Hartree  2443.03565  2470.97452  2849.28957  -192.21029  -281.65329  -150.70345
  E(xc)   -3990.62130 -3991.48188 -3990.96829    -0.62812     0.32577     1.87884
  Local    2596.64647  2547.78163  1654.73765   399.08502   565.34753   310.28672
  n-local -2670.81212 -2670.81212 -2670.81212     0.00000     0.00000     0.00000
  augment  1410.01479  1410.01479  1410.01479     0.00000     0.00000     0.00000
  Kinetic 10502.02480 10496.04997 10491.59948   -14.77961    -4.51232     1.19050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.71500   -31.81633   -31.18516     0.85182     1.06251    -0.86278
  in kB     -20.39793   -22.60099   -22.15263     0.60510     0.75476    -0.61288
  external pressure =      -21.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -3.12 kB
  Total+kin.    -3.067      -0.792      -5.500       0.076       1.906      -5.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.37854967 eV

  energy  without entropy=    -1438.33784959  energy(sigma->0) =    -1438.36498297
 
 d Force =-0.3384176E+00[-0.480E+00,-0.197E+00]  d Energy =-0.3388131E+00 0.396E-03
 d Force =-0.1248857E+01[-0.346E+01, 0.962E+00]  d Ewald  =-0.1248448E+01-0.409E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.378550  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.979862 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5311: real time    0.7479
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4630.22       4579.45

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5218: real time   15.9870


--------------------------------------- Iteration   4056(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1001
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.7717: real time    3.7720
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9619

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3974232E+00  (-0.6830756E-02)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6431970 magnetization 

  free energy =  -0.143798109331E+04  energy without entropy=  -0.143793174030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4056(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0608
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6719: real time    3.6722
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8281

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1028362E-01  (-0.1088196E-01)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6391188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  1.9076  1.8880  1.8880  1.7403  1.7403  1.5100  1.1908  1.1908  1.1067  1.1067
  0.8974  0.8974  0.8358  0.8358  0.6859  0.6859  0.5948  0.5948  0.7615  0.6682
  0.4551  0.4551  0.5417  0.4840  0.4840  0.3214  0.3214  0.3860  0.3860  0.2537
  0.2950  0.2950  0.4486  0.4486  0.3911  0.3911  0.4011  0.3704

  free energy =  -0.143799137693E+04  energy without entropy=  -0.143794192694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4056(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.0789
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4011: real time    3.4013
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5542: real time    3.5765

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4114305E-03  (-0.5682775E-03)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6401027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  1.9364  1.9384  1.9384  1.7426  1.7426  1.4073  1.2275  1.2275  1.1031  1.1031
  0.9030  0.9030  0.8402  0.8402  0.7793  0.7793  0.6251  0.6251  0.6851  0.6851
  0.4685  0.4685  0.3192  0.3192  0.4029  0.4029  0.2671  0.2671  0.4849  0.4849
  0.4994  0.4994  0.3617  0.3617  0.4132  0.4132  0.3482  0.4000  0.3679

  free energy =  -0.143799178836E+04  energy without entropy=  -0.143794260342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4056(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0656
    SETDIJ:  cpu time    0.0255: real time    0.0261
     EDDAV:  cpu time    2.3272: real time    2.3274
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3934: real time    2.4217

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3134661E-04  (-0.6063932E-04)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6401027 magnetization 

  free energy =  -0.143799181970E+04  energy without entropy=  -0.143794258441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.80464-17328.81761-16788.57373  -197.12021  -274.39160  -160.89889
  Hartree  2445.01293  2462.20840  2857.47263  -198.48611  -277.04253  -148.73354
  E(xc)   -3991.16642 -3992.04272 -3991.50066    -0.54960     0.34498     1.81587
  Local    2593.83781  2567.79692  1635.90861   411.31581   555.58376   306.02845
  n-local -2671.12400 -2671.12400 -2671.12400     0.00000     0.00000     0.00000
  augment  1410.02515  1410.02515  1410.02515     0.00000     0.00000     0.00000
  Kinetic 10503.98043 10497.71398 10493.28938   -14.48556    -3.40829     0.85253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.87024   -29.87136   -30.13411     0.67433     1.08632    -0.93559
  in kB     -19.08749   -21.21937   -21.40601     0.47902     0.77168    -0.66460
  external pressure =      -20.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -1.98 kB
  Total+kin.    -1.714       0.423      -4.661      -0.069       2.166      -5.848


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.99181970 eV

  energy  without entropy=    -1437.94258441  energy(sigma->0) =    -1437.97540794
 
 d Force =-0.3865319E+00[-0.530E+00,-0.243E+00]  d Energy =-0.3867300E+00 0.198E-03
 d Force =-0.2302527E+01[-0.454E+01,-0.669E-01]  d Ewald  =-0.2302219E+01-0.308E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.991820  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.593132 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5292: real time    0.6112
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4631.48       4578.89

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5976: real time   15.9063


--------------------------------------- Iteration   4057(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0603
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8075: real time    3.8079
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9344: real time    3.9577

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.4483730E+00  (-0.5323639E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6635761 magnetization 

  free energy =  -0.143754341539E+04  energy without entropy=  -0.143748801071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4057(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0826
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6621: real time    3.6625
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7937: real time    3.8394

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8627048E-02  (-0.9248294E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6603141 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.2286  1.9531  1.9531  1.8569  1.5821  1.5821  0.9143  0.9143  1.1011  1.1011
  1.0182  1.0182  0.7658  0.7658  0.5686  0.5686  0.5817  0.5817  0.5980  0.5079
  0.5079  0.4470  0.4470  0.3138  0.3138  0.4219  0.4219  0.5177  0.5177  0.2958
  0.4530  0.3334  0.3334  0.3469  0.4165  0.3868

  free energy =  -0.143755204244E+04  energy without entropy=  -0.143749660797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4057(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0707
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.3292: real time    3.3295
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4744: real time    3.4957

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3476362E-03  (-0.4857206E-03)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6604234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.2224  1.9536  1.9536  1.9268  1.5752  1.5752  0.8943  0.8943  1.0410  1.0410
  1.0835  1.0835  0.8914  0.8914  0.5819  0.5819  0.6835  0.6835  0.6584  0.4545
  0.4545  0.5286  0.5286  0.3033  0.3033  0.3511  0.3511  0.5258  0.5258  0.2866
  0.4237  0.4237  0.3379  0.3610  0.3610  0.4352  0.4240

  free energy =  -0.143755239007E+04  energy without entropy=  -0.143749696902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4057(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0926
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2249: real time    2.2252
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3101: real time    2.3460

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2573695E-04  (-0.5330204E-04)
 number of electron     895.9999594 magnetization 
 augmentation part      199.6604234 magnetization 

  free energy =  -0.143755241581E+04  energy without entropy=  -0.143749702835E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0693: real time    0.0693
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.56350-17338.83346-16778.33158  -202.97730  -270.64083  -158.16150
  Hartree  2448.16522  2453.77363  2865.57072  -204.27508  -272.71214  -146.83907
  E(xc)   -3991.72783 -3992.60299 -3992.04556    -0.45679     0.35624     1.76018
  Local    2588.52248  2587.77235  1617.94898   422.30932   546.43634   301.80859
  n-local -2671.61113 -2671.61113 -2671.61113     0.00000     0.00000     0.00000
  augment  1410.10385  1410.10385  1410.10385     0.00000     0.00000     0.00000
  Kinetic 10506.14305 10499.48027 10495.28754   -14.10989    -2.38505     0.42163
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.59935   -27.54895   -28.70866     0.49026     1.05455    -1.01018
  in kB     -17.47435   -19.56962   -20.39343     0.34826     0.74911    -0.71759
  external pressure =      -19.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     -0.57 kB
  Total+kin.    -0.046       1.874      -3.542      -0.207       2.373      -5.880


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.55241581 eV

  energy  without entropy=    -1437.49702835  energy(sigma->0) =    -1437.53395332
 
 d Force =-0.4393630E+00[-0.584E+00,-0.294E+00]  d Energy =-0.4394039E+00 0.409E-04
 d Force =-0.3467749E+01[-0.572E+01,-0.121E+01]  d Ewald  =-0.3467567E+01-0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1556


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0056
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.552416  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.153728 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5358: real time    0.6039
    FEWALD:  cpu time    0.0075: real time    0.0077

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4629.23       4577.91

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4660: real time   15.8164


--------------------------------------- Iteration   4058(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0792
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7663: real time    3.7667
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8928: real time    3.9368

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5040939E+00  (-0.5514862E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6916916 magnetization 

  free energy =  -0.143704829619E+04  energy without entropy=  -0.143698864803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4058(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0668
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6361: real time    3.6365
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7703: real time    3.7974

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8195686E-02  (-0.8930438E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6853142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2216  1.9846  1.9356  1.9356  1.5250  1.5250  1.4302  0.9333  0.9333  1.0921
  1.0921  0.9834  0.9834  0.9492  0.7724  0.5967  0.5967  0.6953  0.4540  0.4540
  0.5910  0.5910  0.5494  0.5494  0.3710  0.3710  0.2972  0.2972  0.5236  0.4938
  0.4433  0.4214  0.4214  0.3213  0.3213  0.3786  0.3786  0.3477  0.3742

  free energy =  -0.143705649188E+04  energy without entropy=  -0.143699715136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4058(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0736
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3092: real time    3.3097
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4374: real time    3.4784

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3114217E-03  (-0.4544009E-03)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6847268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.2278  2.0715  1.9041  1.9041  1.6751  1.3016  1.3016  0.9390  0.9390  1.0724
  1.0724  0.8203  0.8203  0.6445  0.6445  0.6695  0.6695  0.5003  0.5003  0.4970
  0.4970  0.5655  0.5248  0.5248  0.3095  0.3095  0.4376  0.4376  0.3465  0.3465
  0.3227  0.3227  0.3770  0.3770  0.3945

  free energy =  -0.143705680330E+04  energy without entropy=  -0.143699739966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4058(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2173: real time    2.2175
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2809: real time    2.3178

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3333799E-04  (-0.5852836E-04)
 number of electron     895.9999690 magnetization 
 augmentation part      199.6847268 magnetization 

  free energy =  -0.143705683664E+04  energy without entropy=  -0.143699751484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5624: real time    0.5625
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.69867-17348.65827-16768.65293  -208.16738  -267.22292  -155.35715
  Hartree  2452.06081  2445.89555  2873.23407  -209.58744  -268.47046  -144.76137
  E(xc)   -3992.32583 -3993.19106 -3992.62426    -0.35046     0.35808     1.71850
  Local    2580.97871  2607.13583  1601.06662   432.06529   537.78707   297.43625
  n-local -2672.29349 -2672.29349 -2672.29349     0.00000     0.00000     0.00000
  augment  1410.15662  1410.15662  1410.15662     0.00000     0.00000     0.00000
  Kinetic 10508.49933 10501.33922 10497.52746   -13.67108    -1.47129    -0.07505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.25401   -25.24708   -27.21739     0.28893     0.98048    -1.03882
  in kB     -15.80832   -17.93447   -19.33409     0.20524     0.69649    -0.73793
  external pressure =      -17.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.56 kB
  total pressure  =      0.87 kB
  Total+kin.     1.686       3.283      -2.360      -0.344       2.531      -5.865


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.05683664 eV

  energy  without entropy=    -1436.99751484  energy(sigma->0) =    -1437.03706271
 
 d Force =-0.4957283E+00[-0.642E+00,-0.349E+00]  d Energy =-0.4955792E+00-0.149E-03
 d Force =-0.4718500E+01[-0.699E+01,-0.245E+01]  d Ewald  =-0.4718480E+01-0.200E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0063
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.056837  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.658149 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5326: real time    0.5997
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36838.12 KBytes
  max/ min on nodes  :       4623.47       4579.59

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3329: real time   15.6577


--------------------------------------- Iteration   4059(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.7867: real time    3.7870
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9120: real time    3.9469

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5631190E+00  (-0.6142515E-02)
 number of electron     895.9999813 magnetization 
 augmentation part      199.7095975 magnetization 

  free energy =  -0.143649368426E+04  energy without entropy=  -0.143643195029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4059(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0712
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6163: real time    3.6165
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7552: real time    3.7863

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9065580E-02  (-0.9671354E-02)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7041715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  2.2407  2.0134  1.8897  1.8897  1.8253  1.2720  1.2720  1.1367  1.1367  1.0864
  1.0864  0.7016  0.7016  0.7915  0.7915  0.7690  0.7690  0.5809  0.5809  0.4905
  0.4905  0.6074  0.5391  0.5391  0.3024  0.3024  0.4816  0.4198  0.4198  0.3834
  0.3834  0.4156  0.4156  0.3277  0.3277  0.3519  0.3519

  free energy =  -0.143650274984E+04  energy without entropy=  -0.143644087766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4059(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0852
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4829: real time    3.4833
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6335: real time    3.6617

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3545190E-03  (-0.5230243E-03)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7056167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.2509  2.0024  1.8987  1.8987  1.8467  1.2931  1.2931  1.2204  1.2204  1.0832
  1.0832  0.6973  0.6973  0.8018  0.8018  0.7708  0.7708  0.5730  0.5730  0.4809
  0.4809  0.6074  0.5644  0.5644  0.3082  0.3082  0.4991  0.4249  0.4249  0.4554
  0.3863  0.3863  0.3109  0.3942  0.3942  0.3374  0.3721  0.3721

  free energy =  -0.143650310436E+04  energy without entropy=  -0.143644138245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4059(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0770
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2492: real time    2.2494
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3260: real time    2.3543

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1224878E-04  (-0.5517669E-04)
 number of electron     895.9999812 magnetization 
 augmentation part      199.7056167 magnetization 

  free energy =  -0.143650311661E+04  energy without entropy=  -0.143644121911E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5588: real time    0.5589
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0398: real time    0.0400
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.29319-17358.17409-16759.51818  -212.67969  -264.16992  -152.54606
  Hartree  2456.57751  2438.90583  2880.52296  -214.45840  -264.47183  -142.72393
  E(xc)   -3992.96741 -3993.82384 -3993.24372    -0.23382     0.34821     1.68494
  Local    2571.33907  2625.35264  1585.08973   440.62051   529.84471   293.12632
  n-local -2673.15070 -2673.15070 -2673.15070     0.00000     0.00000     0.00000
  augment  1410.13819  1410.13819  1410.13819     0.00000     0.00000     0.00000
  Kinetic 10511.03843 10503.29172 10499.98730   -13.19047    -0.67369    -0.59621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.94960   -23.09173   -25.80591     0.05813     0.87748    -1.05494
  in kB     -14.17136   -16.40340   -18.33144     0.04129     0.62332    -0.74939
  external pressure =      -16.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.55 kB
  total pressure  =      2.25 kB
  Total+kin.     3.399       4.561      -1.221      -0.491       2.642      -5.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.50311661 eV

  energy  without entropy=    -1436.44121911  energy(sigma->0) =    -1436.48248411
 
 d Force =-0.5539391E+00[-0.702E+00,-0.406E+00]  d Energy =-0.5537200E+00-0.219E-03
 d Force =-0.6024514E+01[-0.831E+01,-0.374E+01]  d Ewald  =-0.6024655E+01 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0071
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.503117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.104429 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5392: real time    0.6709
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36836.58 KBytes
  max/ min on nodes  :       4626.70       4577.48

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5842: real time   15.9442


--------------------------------------- Iteration   4060(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0661
    SETDIJ:  cpu time    0.0247: real time    0.0253
     EDDAV:  cpu time    3.7252: real time    3.7255
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8595: real time    3.8837

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6197855E+00  (-0.4375848E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7293060 magnetization 

  free energy =  -0.143588331891E+04  energy without entropy=  -0.143581955549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4060(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0662
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6852: real time    3.6856
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8188: real time    3.8497

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7590229E-02  (-0.8224062E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7269012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.2072  2.0581  2.0581  1.9581  1.5347  1.5347  1.2349  1.2349  0.7632  0.7632
  0.9668  0.9668  0.8661  0.8661  0.5883  0.5883  0.7084  0.7084  0.4910  0.4910
  0.5780  0.5780  0.2555  0.2555  0.4633  0.4186  0.4186  0.3707  0.3707  0.3476
  0.3476  0.3706  0.3706  0.3823  0.4008

  free energy =  -0.143589090914E+04  energy without entropy=  -0.143582730209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4060(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0660
    SETDIJ:  cpu time    0.0244: real time    0.0255
     EDDAV:  cpu time    3.4110: real time    3.4115
       DOS:  cpu time    0.0022: real time    0.0051
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5397: real time    3.5746

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2410922E-03  (-0.4434376E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7285651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.1944  2.0676  2.0676  1.9344  1.5176  1.5176  1.2694  1.2694  1.0506  0.9800
  0.9800  0.7837  0.7837  0.7547  0.7547  0.5766  0.5766  0.6973  0.4909  0.4909
  0.5741  0.5741  0.2568  0.2568  0.4103  0.4103  0.4810  0.4810  0.3529  0.3529
  0.3855  0.3855  0.3369  0.4176  0.3915  0.3628

  free energy =  -0.143589115023E+04  energy without entropy=  -0.143582763835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4060(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0800
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1442: real time    2.1448
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2075: real time    2.2498

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4683650E-05  (-0.4399749E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7285651 magnetization 

  free energy =  -0.143589115491E+04  energy without entropy=  -0.143582762348E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0641: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.45780-17367.24696-16750.92641  -216.51447  -261.51369  -149.79400
  Hartree  2462.09360  2432.42655  2887.80970  -218.66824  -260.76912  -140.62764
  E(xc)   -3993.63520 -3994.48589 -3993.88258    -0.10882     0.32647     1.65757
  Local    2559.41587  2642.76278  1569.80385   447.76892   522.72366   288.80210
  n-local -2674.19445 -2674.19445 -2674.19445     0.00000     0.00000     0.00000
  augment  1410.09032  1410.09032  1410.09032     0.00000     0.00000     0.00000
  Kinetic 10513.78357 10505.39853 10502.60399   -12.71085    -0.01058    -1.07977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.53557   -20.88061   -24.32705    -0.23345     0.75675    -1.04173
  in kB     -12.45654   -14.83271   -17.28092    -0.16584     0.53756    -0.74000
  external pressure =      -14.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =      3.68 kB
  Total+kin.     5.199       5.856      -0.020      -0.672       2.711      -5.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.89115491 eV

  energy  without entropy=    -1435.82762348  energy(sigma->0) =    -1435.86997777
 
 d Force =-0.6119268E+00[-0.761E+00,-0.463E+00]  d Energy =-0.6119617E+00 0.349E-04
 d Force =-0.7353285E+01[-0.964E+01,-0.507E+01]  d Ewald  =-0.7353633E+01 0.348E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0078
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.891155  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.492467 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5349: real time    0.6121
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4625.30       4580.44

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3717: real time   15.6674


--------------------------------------- Iteration   4061(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0758
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6396: real time    3.6401
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7727: real time    3.8081

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.6771406E+00  (-0.4382482E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7556949 magnetization 

  free energy =  -0.143521400963E+04  energy without entropy=  -0.143514817250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4061(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0788
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6274: real time    3.6278
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.8034

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8399409E-02  (-0.8947454E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7559317 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.2648  2.0825  2.0825  1.8992  1.5843  1.5843  1.2756  1.2756  1.0880  1.0880
  0.9590  0.8123  0.8123  0.7595  0.7595  0.6904  0.6904  0.5377  0.5377  0.6565
  0.4548  0.4548  0.2524  0.2524  0.5307  0.5307  0.5378  0.4225  0.4225  0.3655
  0.3655  0.3085  0.3461  0.3461  0.4224  0.3976  0.3976  0.3769

  free energy =  -0.143522240904E+04  energy without entropy=  -0.143515669880E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4061(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0641
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.4571: real time    3.4639
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5977: real time    3.6253

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2910492E-03  (-0.4492564E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7549898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2693  2.0768  2.0768  1.7722  1.7722  1.6520  1.2840  1.2840  0.9968  0.9968
  0.9720  0.8836  0.8836  0.8418  0.8418  0.6804  0.6804  0.5804  0.5804  0.6574
  0.4104  0.4104  0.4678  0.4678  0.2580  0.2580  0.5386  0.5386  0.4653  0.4653
  0.3679  0.3679  0.3068  0.3431  0.3431  0.4484  0.3952  0.3952  0.3790

  free energy =  -0.143522270009E+04  energy without entropy=  -0.143515685531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4061(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0596: real time    0.0926
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.0647: real time    2.0649
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1524: real time    2.1858

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1543468E-04  (-0.3822813E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.7549898 magnetization 

  free energy =  -0.143522271552E+04  energy without entropy=  -0.143515689450E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5602: real time    0.5603
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0662: real time    0.0662
    FORHAR:  cpu time    0.0424: real time    0.0428
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.32914-17375.73387-16742.89808  -219.68248  -259.28778  -147.17037
  Hartree  2468.40368  2426.75524  2894.66291  -222.43405  -257.39325  -138.51173
  E(xc)   -3994.31221 -3995.16294 -3994.52653     0.02329     0.29297     1.62684
  Local    2545.60545  2658.99117  1555.71657   453.77037   516.52777   284.46004
  n-local -2675.46263 -2675.46263 -2675.46263     0.00000     0.00000     0.00000
  augment  1410.03658  1410.03658  1410.03658     0.00000     0.00000     0.00000
  Kinetic 10516.71728 10507.66353 10505.36217   -12.25550     0.49610    -1.44625
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.97247   -18.54439   -22.74049    -0.57837     0.63581    -1.04148
  in kB     -10.63582   -13.17316   -16.15389    -0.41085     0.45165    -0.73982
  external pressure =      -13.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.52 kB
  total pressure  =      5.20 kB
  Total+kin.     7.112       7.220       1.270      -0.884       2.744      -5.690


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.22271552 eV

  energy  without entropy=    -1435.15689450  energy(sigma->0) =    -1435.20077518
 
 d Force =-0.6678830E+00[-0.817E+00,-0.519E+00]  d Energy =-0.6684394E+00 0.556E-03
 d Force =-0.8669573E+01[-0.110E+02,-0.639E+01]  d Ewald  =-0.8670081E+01 0.508E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1319


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0085
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.222716  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.824028 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5509: real time    0.6336
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4626.14       4582.41

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.2648: real time   15.6006


--------------------------------------- Iteration   4062(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1458
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6573: real time    3.6578
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8953

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.7290790E+00  (-0.4473353E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7854910 magnetization 

  free energy =  -0.143449362108E+04  energy without entropy=  -0.143442405043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4062(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0682
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6807: real time    3.6816
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.8190: real time    3.8448

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8925772E-02  (-0.9425418E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7821177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.1050  2.1050  2.0735  1.9130  1.4689  1.4689  1.1898  1.1898  1.1294  1.1294
  1.1597  0.6773  0.6773  0.8591  0.8591  0.6799  0.6799  0.3890  0.3890  0.5162
  0.5162  0.5610  0.4732  0.4732  0.2656  0.2995  0.2995  0.4759  0.4759  0.3198
  0.3198  0.4000  0.4000  0.4024  0.4024  0.3719

  free energy =  -0.143450254685E+04  energy without entropy=  -0.143443326044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4062(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4114: real time    3.4117
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0073: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5552: real time    3.5794

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2631888E-03  (-0.5000344E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7836050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.1158  2.1158  2.0656  1.9089  1.5002  1.5002  1.1819  1.1819  1.1223  1.1223
  1.1696  0.7127  0.7127  0.8568  0.8568  0.6606  0.6606  0.4444  0.4444  0.5002
  0.5002  0.2713  0.2713  0.5533  0.4637  0.4637  0.5009  0.5009  0.3176  0.3176
  0.3010  0.3962  0.3962  0.3923  0.3923  0.3781  0.3293

  free energy =  -0.143450281004E+04  energy without entropy=  -0.143443335639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4062(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0783
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2413: real time    2.2417
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3058: real time    2.3477

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1956997E-04  (-0.5228624E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7836050 magnetization 

  free energy =  -0.143450282961E+04  energy without entropy=  -0.143443342216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0004: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17300.06318-17383.48056-16735.47996  -222.20531  -257.52527  -144.74474
  Hartree  2475.11150  2422.27779  2901.26559  -225.52518  -254.41528  -136.28763
  E(xc)   -3994.98087 -3995.84151 -3995.16006     0.15838     0.24972     1.59554
  Local    2530.43160  2673.40749  1542.65231   458.40776   511.37549   280.07888
  n-local -2676.91258 -2676.91258 -2676.91258     0.00000     0.00000     0.00000
  augment  1410.00733  1410.00733  1410.00733     0.00000     0.00000     0.00000
  Kinetic 10519.81022 10510.10860 10508.21982   -11.84162     0.86049    -1.66455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.22746   -16.06492   -21.03903    -1.00596     0.54514    -1.02249
  in kB      -8.68587   -11.41185   -14.94525    -0.71460     0.38724    -0.72634
  external pressure =      -11.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =      6.83 kB
  Total+kin.     9.162       8.669       2.655      -1.150       2.761      -5.592


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.50282961 eV

  energy  without entropy=    -1434.43342216  energy(sigma->0) =    -1434.47969379
 
 d Force =-0.7194323E+00[-0.868E+00,-0.571E+00]  d Energy =-0.7198859E+00 0.454E-03
 d Force =-0.9936371E+01[-0.122E+02,-0.766E+01]  d Ewald  =-0.9937057E+01 0.686E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0092
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.502830  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.104142 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5370: real time    0.6084
    FEWALD:  cpu time    0.0081: real time    0.0081

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4626.42       4582.27

    ORTHCH:  cpu time    0.2502: real time    0.2503
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.4214: real time   15.7836


--------------------------------------- Iteration   4063(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0656
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6543: real time    3.6546
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8130

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.7709026E+00  (-0.3639744E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8145174 magnetization 

  free energy =  -0.143373190745E+04  energy without entropy=  -0.143365729359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4063(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0716
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7066: real time    3.7070
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8376: real time    3.8731

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7552552E-02  (-0.8157211E-02)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8123440 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.1103  2.1103  2.0376  2.0227  1.5064  1.5064  1.2340  1.1812  1.1812  1.1064
  1.1064  0.9245  0.7774  0.7774  0.6694  0.6694  0.8122  0.6580  0.6580  0.4201
  0.4201  0.5631  0.5299  0.5299  0.4752  0.4752  0.2193  0.3728  0.3728  0.2550
  0.3154  0.3154  0.4447  0.4447  0.3954  0.3954  0.3072  0.3290  0.3559

  free energy =  -0.143373946000E+04  energy without entropy=  -0.143366511712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4063(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0734
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3511: real time    3.3514
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4920: real time    3.5199

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2757282E-03  (-0.3918091E-03)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8138903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0563  1.9323  1.9323  1.6409  1.6409  1.3986  1.3040  1.0010  0.8296  0.8296
  0.7526  0.7526  0.8949  0.8949  0.7482  0.7482  0.6221  0.6221  0.6881  0.4324
  0.4324  0.2179  0.2877  0.2877  0.2864  0.4144  0.4144  0.4695  0.4695  0.4330
  0.4330  0.3645  0.3645  0.3874  0.3724

  free energy =  -0.143373973573E+04  energy without entropy=  -0.143366538242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4063(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0729
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1844: real time    2.1846
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2596: real time    2.2856

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2426519E-04  (-0.4521915E-04)
 number of electron     895.9999931 magnetization 
 augmentation part      199.8138903 magnetization 

  free energy =  -0.143373976000E+04  energy without entropy=  -0.143366529976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5677: real time    0.5679
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.83320-17390.32606-16728.74661  -224.11400  -256.25697  -142.58496
  Hartree  2482.51466  2418.64486  2907.57088  -228.42278  -251.95704  -134.05823
  E(xc)   -3995.63885 -3996.52501 -3995.77760     0.28986     0.19287     1.56270
  Local    2513.73872  2686.18188  1530.77033   462.25150   507.38968   275.79129
  n-local -2678.48444 -2678.48444 -2678.48444     0.00000     0.00000     0.00000
  augment  1409.97259  1409.97259  1409.97259     0.00000     0.00000     0.00000
  Kinetic 10522.95469 10512.67883 10511.09325   -11.46732     1.08988    -1.70009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.40730   -13.48882   -19.23308    -1.46274     0.45843    -0.98930
  in kB      -6.68256    -9.58190   -13.66238    -1.03907     0.32565    -0.70276
  external pressure =       -9.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.50 kB
  total pressure  =      8.52 kB
  Total+kin.    11.272      10.174       4.123      -1.435       2.742      -5.470


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.73976000 eV

  energy  without entropy=    -1433.66529976  energy(sigma->0) =    -1433.71493992
 
 d Force =-0.7628189E+00[-0.909E+00,-0.616E+00]  d Energy =-0.7630696E+00 0.251E-03
 d Force =-0.1111659E+02[-0.134E+02,-0.886E+01]  d Ewald  =-0.1111743E+02 0.838E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0098
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.739760  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.341073 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.5785
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4628.95       4581.00

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.012
     LOOP+:  cpu time   15.3311: real time   15.5830


--------------------------------------- Iteration   4064(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6865: real time    3.6868
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8159: real time    3.8450

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.8037875E+00  (-0.4078468E-02)
 number of electron     896.0000013 magnetization 
 augmentation part      199.8451885 magnetization 

  free energy =  -0.143293594818E+04  energy without entropy=  -0.143285542441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4064(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0770
    SETDIJ:  cpu time    0.0298: real time    0.0299
     EDDAV:  cpu time    3.7038: real time    3.7042
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8418: real time    3.8799

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8115100E-02  (-0.8704463E-02)
 number of electron     896.0000013 magnetization 
 augmentation part      199.8432485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1863  1.8937  1.8937  1.6599  1.6599  1.6594  1.2612  1.1204  1.1204  0.7872
  0.7872  0.9140  0.9140  0.7405  0.7405  0.7295  0.7295  0.5956  0.5956  0.4557
  0.4557  0.2362  0.4929  0.4929  0.2652  0.3163  0.3163  0.5300  0.5109  0.4186
  0.4186  0.3500  0.3814  0.3814  0.4259  0.4259  0.3879

  free energy =  -0.143294406328E+04  energy without entropy=  -0.143286359235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4064(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0822
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4377: real time    3.4401
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5663: real time    3.6160

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3156870E-03  (-0.4794192E-03)
 number of electron     896.0000013 magnetization 
 augmentation part      199.8438628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.1883  1.9090  1.9090  1.7266  1.7266  1.3998  1.3998  1.2115  1.2115  0.7749
  0.7749  0.8163  0.8163  0.8909  0.8437  0.8437  0.6419  0.6419  0.4590  0.4590
  0.2338  0.5226  0.5226  0.5717  0.2790  0.3102  0.3102  0.4198  0.4198  0.4527
  0.4527  0.4815  0.4815  0.3748  0.3748  0.3459  0.3911  0.3999

  free energy =  -0.143294437897E+04  energy without entropy=  -0.143286385309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4064(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0734
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2470: real time    2.2472
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3104: real time    2.3480

 eigenvalue-minimisations  :   928
 total energy-change (2. order) : 0.1284585E-05  (-0.5867980E-04)
 number of electron     896.0000013 magnetization 
 augmentation part      199.8438628 magnetization 

  free energy =  -0.143294437769E+04  energy without entropy=  -0.143286387002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.82494-17396.10527-16722.79786  -225.45072  -255.51124  -140.75230
  Hartree  2490.62524  2415.97633  2913.10230  -230.72316  -249.93176  -131.80671
  E(xc)   -3996.27806 -3997.20882 -3996.37414     0.41727     0.12326     1.52242
  Local    2495.57021  2696.88346  1520.52178   464.92581   504.53352   271.58273
  n-local -2680.15691 -2680.15691 -2680.15691     0.00000     0.00000     0.00000
  augment  1409.90802  1409.90802  1409.90802     0.00000     0.00000     0.00000
  Kinetic 10526.11330 10515.32443 10513.94687   -11.14057     1.20478    -1.52779
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.67463   -11.01023   -17.48143    -1.97135     0.41857    -0.98165
  in kB      -4.74138    -7.82121   -12.41808    -1.40037     0.29733    -0.69732
  external pressure =       -8.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.49 kB
  total pressure  =     10.16 kB
  Total+kin.    13.326      11.602       5.561      -1.759       2.714      -5.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.94437769 eV

  energy  without entropy=    -1432.86387002  energy(sigma->0) =    -1432.91754180
 
 d Force =-0.7951453E+00[-0.939E+00,-0.651E+00]  d Energy =-0.7953823E+00 0.237E-03
 d Force =-0.1217694E+02[-0.144E+02,-0.994E+01]  d Ewald  =-0.1217789E+02 0.946E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0102
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.944378  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.545690 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5303: real time    0.6411
    FEWALD:  cpu time    0.0088: real time    0.0107

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4628.95       4581.14

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.014
     LOOP+:  cpu time   15.4909: real time   15.8414


--------------------------------------- Iteration   4065(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1947
    SETDIJ:  cpu time    0.0254: real time    0.0272
     EDDAV:  cpu time    3.7011: real time    3.7014
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8278: real time    3.9887

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.8236633E+00  (-0.4817154E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8707799 magnetization 

  free energy =  -0.143212071566E+04  energy without entropy=  -0.143203363606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4065(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0847
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6501: real time    3.6504
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7951: real time    3.8295

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8958849E-02  (-0.9602312E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8716666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.1850  2.1850  1.8712  1.8712  1.4324  1.3653  1.3653  1.2390  1.2390  0.9079
  0.9079  0.7318  0.7318  0.8241  0.6846  0.6846  0.4642  0.4642  0.4950  0.4950
  0.5727  0.4852  0.4852  0.5277  0.2781  0.2911  0.2911  0.3420  0.3420  0.4287
  0.4287  0.4007  0.4007  0.4391  0.4076

  free energy =  -0.143212967451E+04  energy without entropy=  -0.143204282528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4065(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0704
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4147: real time    3.4150
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5454: real time    3.5796

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3550268E-03  (-0.5298831E-03)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8705160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.1753  2.1753  1.8070  1.8070  1.5174  1.4454  1.4454  1.2333  1.2333  0.9282
  0.9282  0.7068  0.7068  0.8444  0.7503  0.7503  0.5587  0.5587  0.4592  0.4592
  0.5005  0.5005  0.5417  0.5417  0.4205  0.4205  0.2572  0.2949  0.2949  0.3407
  0.3407  0.4395  0.4395  0.3960  0.3960  0.4091

  free energy =  -0.143213002953E+04  energy without entropy=  -0.143204329781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4065(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.1027
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.2441: real time    2.2444
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3205: real time    2.3750

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2507734E-04  (-0.6095809E-04)
 number of electron     896.0000201 magnetization 
 augmentation part      199.8705160 magnetization 

  free energy =  -0.143213005461E+04  energy without entropy=  -0.143204335034E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0647: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.23174-17400.65274-16717.75630  -226.26460  -255.31278  -139.30009
  Hartree  2498.83514  2414.66463  2918.16127  -232.50171  -248.34236  -129.59987
  E(xc)   -3996.90735 -3997.90285 -3996.95674     0.53406     0.04768     1.47869
  Local    2476.63259  2704.82565  1511.63667   466.59221   502.84213   267.64358
  n-local -2681.77633 -2681.77633 -2681.77633     0.00000     0.00000     0.00000
  augment  1409.75330  1409.75330  1409.75330     0.00000     0.00000     0.00000
  Kinetic 10529.14368 10517.95568 10516.69642   -10.84101     1.19438    -1.17211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.18219    -8.76415   -15.87319    -2.48105     0.42905    -0.94981
  in kB      -2.97085    -6.22568   -11.27565    -1.76244     0.30478    -0.67471
  external pressure =       -6.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.48 kB
  total pressure  =     11.66 kB
  Total+kin.    15.216      12.862       6.903      -2.089       2.681      -5.204


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.13005461 eV

  energy  without entropy=    -1432.04335034  energy(sigma->0) =    -1432.10115319
 
 d Force =-0.8140870E+00[-0.955E+00,-0.673E+00]  d Energy =-0.8143231E+00 0.236E-03
 d Force =-0.1308616E+02[-0.153E+02,-0.109E+02]  d Ewald  =-0.1308720E+02 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0104
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.130055  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.731367 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5333: real time    0.6554
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4626.56       4583.39

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
     LOOP+:  cpu time   15.4445: real time   15.9278


--------------------------------------- Iteration   4066(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0639
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7325: real time    3.7329
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8657: real time    3.8889

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8271608E+00  (-0.4957965E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.8931379 magnetization 

  free energy =  -0.143130286870E+04  energy without entropy=  -0.143121110160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4066(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0653
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.6234: real time    3.6238
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7622: real time    3.7842

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8406789E-02  (-0.9093483E-02)
 number of electron     896.0000356 magnetization 
 augmentation part      199.8995200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.2045  2.2045  1.8430  1.8430  1.4520  1.4520  1.4522  1.2976  1.2976  0.9819
  0.9819  0.9345  0.7360  0.7360  0.7904  0.7904  0.5779  0.5779  0.4615  0.4615
  0.4861  0.4861  0.5283  0.5283  0.4856  0.4856  0.4176  0.4176  0.2807  0.2807
  0.3049  0.3544  0.3544  0.4681  0.4094  0.4094  0.3926  0.3926

  free energy =  -0.143131127549E+04  energy without entropy=  -0.143121969512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4066(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0661
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3246: real time    3.3249
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4653: real time    3.4868

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3088549E-03  (-0.4736397E-03)
 number of electron     896.0000356 magnetization 
 augmentation part      199.8976795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.1946  2.1946  1.8351  1.8351  1.4352  1.4352  1.3424  1.3424  1.3782  1.1750
  0.9839  0.9839  0.7697  0.7697  0.7771  0.7771  0.6161  0.6161  0.4693  0.4693
  0.4997  0.4997  0.4246  0.4246  0.2833  0.2833  0.2839  0.4877  0.4877  0.4576
  0.4576  0.3483  0.3483  0.4897  0.4897  0.3873  0.3873  0.4084  0.4084

  free energy =  -0.143131158434E+04  energy without entropy=  -0.143121998052E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4066(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1414: real time    2.1416
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2147: real time    2.2362

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1509863E-04  (-0.4993202E-04)
 number of electron     896.0000356 magnetization 
 augmentation part      199.8976795 magnetization 

  free energy =  -0.143131159944E+04  energy without entropy=  -0.143122002033E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5623: real time    0.5624
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.25106-17403.80620-16713.76379  -226.60939  -255.67898  -138.26969
  Hartree  2507.09387  2414.69443  2922.40228  -233.79364  -247.36924  -127.37956
  E(xc)   -3997.49335 -3998.56334 -3997.49289     0.63807    -0.03715     1.43282
  Local    2457.32916  2710.05005  1504.77397   467.33966   502.46886   263.94178
  n-local -2683.38880 -2683.38880 -2683.38880     0.00000     0.00000     0.00000
  augment  1409.60189  1409.60189  1409.60189     0.00000     0.00000     0.00000
  Kinetic 10532.04997 10520.48792 10519.33651   -10.57363     1.08402    -0.64688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.68981    -6.55553   -14.16230    -2.99893     0.46752    -0.92154
  in kB      -1.20037    -4.65678   -10.06031    -2.13032     0.33211    -0.65462
  external pressure =       -5.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.48 kB
  total pressure  =     13.18 kB
  Total+kin.    17.110      14.100       8.319      -2.433       2.627      -5.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.31159944 eV

  energy  without entropy=    -1431.22002033  energy(sigma->0) =    -1431.28107307
 
 d Force =-0.8177546E+00[-0.955E+00,-0.680E+00]  d Energy =-0.8184552E+00 0.701E-03
 d Force =-0.1381901E+02[-0.160E+02,-0.116E+02]  d Ewald  =-0.1382008E+02 0.107E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0105
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.311599  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.912912 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5334: real time    0.7363
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4626.70       4584.66

    ORTHCH:  cpu time    0.2532: real time    0.2532
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
     LOOP+:  cpu time   15.2824: real time   15.6517


--------------------------------------- Iteration   4067(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0795
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7411: real time    3.7415
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.9105

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8162474E+00  (-0.5092275E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.9233336 magnetization 

  free energy =  -0.143049533696E+04  energy without entropy=  -0.143040091121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4067(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6536: real time    3.6539
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8191

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9158023E-02  (-0.9771336E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.9223295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.3244  2.0788  2.0788  1.7384  1.7384  1.3785  1.3785  1.2141  1.2141  0.8807
  0.8807  0.8642  0.8194  0.8194  0.4752  0.4752  0.5734  0.5734  0.6040  0.6040
  0.4159  0.4159  0.2339  0.5362  0.3055  0.3055  0.4482  0.4482  0.3540  0.3540
  0.4019  0.4019  0.3705  0.4758  0.4406  0.4181

  free energy =  -0.143050449498E+04  energy without entropy=  -0.143040992484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4067(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0675
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4775: real time    3.4778
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6083: real time    3.6398

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3954927E-03  (-0.5673477E-03)
 number of electron     896.0000396 magnetization 
 augmentation part      199.9222444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.3492  2.0843  2.0843  1.7878  1.7878  1.3259  1.3259  1.1950  1.1950  0.9437
  0.9437  0.9891  0.7975  0.7975  0.6074  0.6074  0.6081  0.6081  0.4669  0.4669
  0.2362  0.4726  0.4726  0.2674  0.2674  0.3520  0.3520  0.5195  0.4353  0.4353
  0.4744  0.4744  0.3596  0.4032  0.4032  0.4082  0.4315

  free energy =  -0.143050489048E+04  energy without entropy=  -0.143041038820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4067(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0849
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    2.3748: real time    2.3750
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4397: real time    2.4887

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.7167466E-05  (-0.6883677E-04)
 number of electron     896.0000396 magnetization 
 augmentation part      199.9222444 magnetization 

  free energy =  -0.143050488331E+04  energy without entropy=  -0.143041032087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.07818-17405.40777-16710.97687  -226.54123  -256.62168  -137.69140
  Hartree  2515.48301  2416.03975  2925.80065  -234.64214  -247.00045  -125.22673
  E(xc)   -3998.02732 -3999.17646 -3997.97059     0.72650    -0.12655     1.38585
  Local    2437.63995  2712.28223  1499.97992   467.28378   503.41769   260.61546
  n-local -2684.91224 -2684.91224 -2684.91224     0.00000     0.00000     0.00000
  augment  1409.44235  1409.44235  1409.44235     0.00000     0.00000     0.00000
  Kinetic 10534.81101 10522.89542 10521.84231   -10.32800     0.88372     0.01132
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.72711    -4.46820   -12.42593    -3.50109     0.55273    -0.90551
  in kB       0.51651    -3.17402    -8.82686    -2.48703     0.39263    -0.64323
  external pressure =       -3.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.48 kB
  total pressure  =     14.66 kB
  Total+kin.    18.954      15.262       9.751      -2.778       2.569      -4.874


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.50488331 eV

  energy  without entropy=    -1430.41032087  energy(sigma->0) =    -1430.47336250
 
 d Force =-0.8058918E+00[-0.941E+00,-0.671E+00]  d Energy =-0.8067161E+00 0.824E-03
 d Force =-0.1435725E+02[-0.165E+02,-0.122E+02]  d Ewald  =-0.1435834E+02 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0103
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.504883  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.106196 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6067
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4624.59       4586.48

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.013 BETA=-1.016
     LOOP+:  cpu time   15.6480: real time   15.9865


--------------------------------------- Iteration   4068(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0956: real time    0.1170
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7650: real time    3.7653
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9491: real time    3.9717

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7893005E+00  (-0.5922638E-02)
 number of electron     896.0000283 magnetization 
 augmentation part      199.9447278 magnetization 

  free energy =  -0.142971558997E+04  energy without entropy=  -0.142961961239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4068(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0708
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6722: real time    3.6725
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8032: real time    3.8387

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9964465E-02  (-0.1058626E-01)
 number of electron     896.0000284 magnetization 
 augmentation part      199.9473377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.3423  2.0776  2.0776  1.7716  1.7716  1.4730  1.4730  1.1911  1.1911  1.0610
  1.0610  0.9400  0.8420  0.8420  0.6373  0.6373  0.5740  0.5740  0.4642  0.4642
  0.6226  0.6226  0.5575  0.5575  0.2163  0.2367  0.4520  0.4520  0.3414  0.3414
  0.3227  0.3227  0.4303  0.4303  0.3850  0.3850  0.3717  0.4100  0.4472

  free energy =  -0.142972555444E+04  energy without entropy=  -0.142963004500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4068(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0715
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3380: real time    3.3383
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4686: real time    3.5042

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4207050E-03  (-0.5504404E-03)
 number of electron     896.0000284 magnetization 
 augmentation part      199.9470888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.1620  2.0683  2.0683  1.6875  1.6005  1.6005  1.2065  1.0968  1.0968  1.0074
  1.0074  0.7162  0.7162  0.7511  0.6378  0.6378  0.4591  0.4591  0.5565  0.5565
  0.2321  0.2825  0.2825  0.3575  0.3575  0.4618  0.4618  0.4214  0.4214  0.3751
  0.3751  0.3710  0.4251  0.4917  0.4796

  free energy =  -0.142972597514E+04  energy without entropy=  -0.142963056048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4068(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0865
    SETDIJ:  cpu time    0.0255: real time    0.0263
     EDDAV:  cpu time    2.3058: real time    2.3066
       DOS:  cpu time    0.0018: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time    2.3704: real time    2.4326

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5595596E-04  (-0.6908573E-04)
 number of electron     896.0000284 magnetization 
 augmentation part      199.9470888 magnetization 

  free energy =  -0.142972603110E+04  energy without entropy=  -0.142963058404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5689: real time    0.5692
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0657: real time    0.0659
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.90315-17405.31060-16709.55675  -226.11588  -258.14565  -137.57864
  Hartree  2523.82199  2418.83545  2928.61344  -235.20711  -247.02381  -123.14174
  E(xc)   -3998.49525 -3999.71813 -3998.37954     0.80109    -0.21877     1.33848
  Local    2417.97153  2711.32326  1497.13909   466.70762   505.45333   257.67731
  n-local -2686.28831 -2686.28831 -2686.28831     0.00000     0.00000     0.00000
  augment  1409.31120  1409.31120  1409.31120     0.00000     0.00000     0.00000
  Kinetic 10537.39188 10525.04651 10524.18615   -10.13271     0.61281     0.75428
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       3.17842    -2.43209   -10.60620    -3.94699     0.67791    -0.95030
  in kB       2.25781    -1.72765    -7.53420    -2.80377     0.48156    -0.67506
  external pressure =       -2.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.49 kB
  total pressure  =     16.15 kB
  Total+kin.    20.823      16.407      11.233      -3.098       2.504      -4.734


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.72603110 eV

  energy  without entropy=    -1429.63058404  energy(sigma->0) =    -1429.69421541
 
 d Force =-0.7782260E+00[-0.910E+00,-0.647E+00]  d Energy =-0.7788522E+00 0.626E-03
 d Force =-0.1469153E+02[-0.168E+02,-0.126E+02]  d Ewald  =-0.1469258E+02 0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0100
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.726031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.327344 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5455: real time    0.5986
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4622.77       4588.45

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.012 BETA=-1.016
     LOOP+:  cpu time   15.5828: real time   16.0126


--------------------------------------- Iteration   4069(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0768
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7586: real time    3.7589
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9274

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.7462619E+00  (-0.6662439E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9655316 magnetization 

  free energy =  -0.142897971326E+04  energy without entropy=  -0.142888507502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4069(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0807
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6048: real time    3.6051
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7448: real time    3.7789

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1055007E-01  (-0.1129308E-01)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9680183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.2484  2.0648  2.0648  1.7162  1.7162  1.4972  1.3342  1.3342  1.1685  1.0464
  1.0464  0.7667  0.7667  0.7667  0.6494  0.6494  0.4979  0.4979  0.6117  0.5282
  0.5282  0.2348  0.4350  0.4350  0.3880  0.3880  0.2987  0.2987  0.3333  0.3333
  0.4910  0.4910  0.4183  0.4183  0.4477  0.3970  0.3970

  free energy =  -0.142899026333E+04  energy without entropy=  -0.142889556090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4069(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0719
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4683: real time    3.4688
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6098: real time    3.6365

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4890976E-03  (-0.6371032E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9664256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.2653  2.0850  2.0850  1.7201  1.7201  1.6065  1.3453  1.3453  1.1108  1.0536
  1.0536  0.7755  0.7755  0.7608  0.5989  0.5989  0.7002  0.7002  0.4754  0.4754
  0.2344  0.4526  0.4526  0.3642  0.3642  0.2833  0.2833  0.4860  0.4860  0.5174
  0.3682  0.3682  0.3460  0.4194  0.4194  0.4562  0.4562  0.4049

  free energy =  -0.142899075243E+04  energy without entropy=  -0.142889607537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4069(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0702
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3643: real time    2.3645
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4371: real time    2.4629

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4686589E-04  (-0.7317398E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9664256 magnetization 

  free energy =  -0.142899079930E+04  energy without entropy=  -0.142889614356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5718: real time    0.5721
    STRESS:  cpu time    0.2345: real time    0.2345
    FORCOR:  cpu time    0.0701: real time    0.0702
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.90416-17403.38264-16709.66398  -225.38383  -260.24827  -137.92739
  Hartree  2532.38801  2422.54102  2930.26493  -235.19070  -247.76516  -121.13176
  E(xc)   -3998.90316 -4000.20296 -3998.72156     0.85800    -0.31373     1.29544
  Local    2398.03539  2707.34269  1496.91245   465.32556   508.88678   255.21282
  n-local -2687.46878 -2687.46878 -2687.46878     0.00000     0.00000     0.00000
  augment  1409.14765  1409.14765  1409.14765     0.00000     0.00000     0.00000
  Kinetic 10539.70470 10526.89561 10526.24278    -9.95977     0.27183     1.55294
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       5.36816    -0.75889    -8.91799    -4.35073     0.83144    -0.99794
  in kB       3.81332    -0.53908    -6.33497    -3.09058     0.59062    -0.70890
  external pressure =       -1.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.50 kB
  total pressure  =     17.48 kB
  Total+kin.    22.507      17.319      12.607      -3.404       2.428      -4.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.99079930 eV

  energy  without entropy=    -1428.89614356  energy(sigma->0) =    -1428.95924738
 
 d Force =-0.7348740E+00[-0.863E+00,-0.606E+00]  d Energy =-0.7352318E+00 0.358E-03
 d Force =-0.1481890E+02[-0.169E+02,-0.127E+02]  d Ewald  =-0.1481989E+02 0.987E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0886: real time    0.1258


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0094
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.990799  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.592112 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5236: real time    0.6443
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4618.97       4590.56

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.011 BETA=-1.015
     LOOP+:  cpu time   15.6963: real time   16.0346


--------------------------------------- Iteration   4070(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0678
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7885: real time    3.7889
       DOS:  cpu time    0.0020: real time    0.0058
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9201: real time    3.9507

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6858538E+00  (-0.5030942E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.9800228 magnetization 

  free energy =  -0.142830489862E+04  energy without entropy=  -0.142821206240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4070(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0601: real time    0.1214
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6030: real time    3.6033
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7568: real time    3.8193

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8478401E-02  (-0.9077591E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.9841018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.1622  2.0581  2.0581  1.7292  1.7292  1.3522  1.2595  1.2595  0.9611  0.9611
  0.9179  0.9179  0.7037  0.7037  0.6824  0.6824  0.6820  0.4516  0.4516  0.2511
  0.3503  0.3503  0.4353  0.4353  0.2778  0.2778  0.5181  0.5181  0.3259  0.4732
  0.4732  0.3995  0.3995  0.4717  0.4019

  free energy =  -0.142831337702E+04  energy without entropy=  -0.142822069671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4070(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0748
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.4735: real time    3.4739
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6138: real time    3.6432

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3232445E-03  (-0.5074128E-03)
 number of electron     896.0000159 magnetization 
 augmentation part      199.9828110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.1657  2.0590  2.0590  1.8006  1.6224  1.6224  1.2484  1.2484  0.9786  0.9786
  0.9335  0.9335  0.7005  0.7005  0.6646  0.6646  0.4596  0.4596  0.6043  0.3432
  0.3432  0.4381  0.4381  0.5273  0.5273  0.2555  0.2681  0.3039  0.3039  0.4943
  0.4943  0.5124  0.4028  0.4028  0.4072  0.4072

  free energy =  -0.142831370027E+04  energy without entropy=  -0.142822088006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4070(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0892
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2064: real time    2.2066
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2855: real time    2.3246

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1895725E-04  (-0.5639346E-04)
 number of electron     896.0000159 magnetization 
 augmentation part      199.9828110 magnetization 

  free energy =  -0.142831371922E+04  energy without entropy=  -0.142822094338E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5643: real time    0.5646
    STRESS:  cpu time    0.2051: real time    0.2051
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0418: real time    0.0420
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.24402-17399.51173-16711.44920  -224.38377  -262.91900  -138.71478
  Hartree  2540.55243  2428.10381  2930.73143  -234.87305  -249.15953  -119.25810
  E(xc)   -3999.23520 -4000.61401 -3998.98696     0.90130    -0.40913     1.25942
  Local    2378.66770  2699.35606  1499.49116   463.50150   513.60725   253.28658
  n-local -2688.40184 -2688.40184 -2688.40184     0.00000     0.00000     0.00000
  augment  1408.96701  1408.96701  1408.96701     0.00000     0.00000     0.00000
  Kinetic 10541.70653 10528.40883 10527.98659    -9.84247    -0.12815     2.36058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       7.38114     0.67666    -7.29329    -4.69648     0.99143    -1.06631
  in kB       5.24325     0.48067    -5.18085    -3.33618     0.70427    -0.75746
  external pressure =        0.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.51 kB
  total pressure  =     18.69 kB
  Total+kin.    24.063      18.097      13.914      -3.688       2.332      -4.433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.31371922 eV

  energy  without entropy=    -1428.22094338  energy(sigma->0) =    -1428.28279394
 
 d Force =-0.6767176E+00[-0.802E+00,-0.551E+00]  d Energy =-0.6770801E+00 0.362E-03
 d Force =-0.1474498E+02[-0.168E+02,-0.127E+02]  d Ewald  =-0.1474588E+02 0.896E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1431


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0086
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.313719  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.915032 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5511: real time    0.7812
    FEWALD:  cpu time    0.0089: real time    0.0099

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4621.36       4590.70

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.5701: real time   16.1015


--------------------------------------- Iteration   4071(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0881
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.8032: real time    3.8039
       DOS:  cpu time    0.0020: real time    0.0594
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9342: real time    4.0396

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.6138615E+00  (-0.4635216E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.9930247 magnetization 

  free energy =  -0.142769983879E+04  energy without entropy=  -0.142760978992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4071(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0739
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6637: real time    3.6641
       DOS:  cpu time    0.0019: real time    0.0215
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8551

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8013346E-02  (-0.8669545E-02)
 number of electron     896.0000360 magnetization 
 augmentation part      199.9934939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.1749  2.0808  2.0808  1.7417  1.7417  1.5739  1.2215  1.2215  1.0432  1.0432
  0.9637  0.9637  0.7084  0.7084  0.7280  0.7280  0.7236  0.7236  0.6024  0.6024
  0.4562  0.4562  0.2539  0.2675  0.2675  0.3688  0.3688  0.4309  0.4309  0.4899
  0.4899  0.3968  0.3968  0.3350  0.3350  0.4313  0.4313  0.4017

  free energy =  -0.142770785214E+04  energy without entropy=  -0.142761801797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4071(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.1442
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.2961: real time    3.2964
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4247: real time    3.5315

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3527633E-03  (-0.4805139E-03)
 number of electron     896.0000360 magnetization 
 augmentation part      199.9941707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.0988  2.0988  2.1233  1.7263  1.7263  1.3215  1.3215  1.1636  1.1636  1.2614
  0.9107  0.9107  0.9283  0.9283  0.7126  0.7126  0.7373  0.7373  0.5886  0.5886
  0.4597  0.4597  0.4205  0.4205  0.2500  0.2889  0.2889  0.3377  0.3377  0.4096
  0.4096  0.4860  0.4860  0.4668  0.3214  0.3584  0.3584  0.3959  0.3959

  free energy =  -0.142770820490E+04  energy without entropy=  -0.142761826356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4071(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.2916
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2661: real time    2.2663
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3374: real time    2.5865

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3383347E-04  (-0.5966098E-04)
 number of electron     896.0000360 magnetization 
 augmentation part      199.9941707 magnetization 

  free energy =  -0.142770823874E+04  energy without entropy=  -0.142761850758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5623: real time    0.5627
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17187.06798-17393.60900-16715.04364  -223.14319  -266.13910  -139.89954
  Hartree  2548.38617  2434.99212  2930.07390  -234.05709  -250.97262  -117.47876
  E(xc)   -3999.48251 -4000.94520 -3999.17335     0.93468    -0.50616     1.22711
  Local    2359.85714  2687.73313  1504.84396   461.10459   519.33157   251.80107
  n-local -2689.03501 -2689.03501 -2689.03501     0.00000     0.00000     0.00000
  augment  1408.78809  1408.78809  1408.78809     0.00000     0.00000     0.00000
  Kinetic 10543.33268 10529.56331 10529.37779    -9.81165    -0.57184     3.16448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.14712     1.85597    -5.79974    -4.97267     1.14185    -1.18565
  in kB       6.49773     1.31840    -4.11989    -3.53237     0.81113    -0.84223
  external pressure =        1.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.53 kB
  total pressure  =     19.76 kB
  Total+kin.    25.440      18.733      15.102      -3.941       2.208      -4.309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.70823874 eV

  energy  without entropy=    -1427.61850758  energy(sigma->0) =    -1427.67832835
 
 d Force =-0.6051402E+00[-0.729E+00,-0.482E+00]  d Energy =-0.6054805E+00 0.340E-03
 d Force =-0.1448334E+02[-0.165E+02,-0.124E+02]  d Ewald  =-0.1448412E+02 0.789E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0077
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.708239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.309551 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5420: real time    0.6173
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36838.69 KBytes
  max/ min on nodes  :       4622.62       4589.72

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.4724: real time   16.1687


--------------------------------------- Iteration   4072(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.1091
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7882: real time    3.7885
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9204: real time    3.9897

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5312236E+00  (-0.4646233E-02)
 number of electron     896.0000558 magnetization 
 augmentation part      200.0001937 magnetization 

  free energy =  -0.142717698126E+04  energy without entropy=  -0.142709146963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4072(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.1601
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6662: real time    3.6746
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8126: real time    3.9275

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8491254E-02  (-0.9078515E-02)
 number of electron     896.0000558 magnetization 
 augmentation part      199.9986972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1826  2.0093  2.0093  1.8215  1.5189  1.5189  1.2687  1.2687  1.0045  1.0045
  0.9532  0.9532  0.6729  0.6729  0.6182  0.6182  0.5937  0.5937  0.5910  0.5910
  0.4164  0.4164  0.2405  0.2528  0.3573  0.3573  0.4373  0.4373  0.4924  0.3217
  0.3217  0.4238  0.4238  0.3674  0.3674  0.3786

  free energy =  -0.142718547252E+04  energy without entropy=  -0.142710009690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4072(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3663: real time    3.3666
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4967: real time    3.5310

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4162974E-03  (-0.5060566E-03)
 number of electron     896.0000558 magnetization 
 augmentation part      199.9998954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.0778  2.0778  1.9734  1.9734  1.6323  1.4001  1.2663  1.2663  1.0092  1.0092
  0.9245  0.9245  0.8034  0.8034  0.6784  0.6784  0.5206  0.5206  0.5969  0.5937
  0.3813  0.3813  0.2428  0.2504  0.3556  0.3556  0.4613  0.4613  0.5116  0.4804
  0.4368  0.4368  0.3219  0.3219  0.3667  0.3667  0.3901

  free energy =  -0.142718588882E+04  energy without entropy=  -0.142710035988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4072(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0831
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2605: real time    2.2607
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3238: real time    2.3717

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3257280E-04  (-0.5959683E-04)
 number of electron     896.0000558 magnetization 
 augmentation part      199.9998954 magnetization 

  free energy =  -0.142718592139E+04  energy without entropy=  -0.142710058736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0424: real time    0.0426
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.50067-17385.61416-16720.55019  -221.67154  -269.88316  -141.42439
  Hartree  2555.61147  2443.26215  2928.16300  -232.83292  -253.37369  -115.65121
  E(xc)   -3999.64282 -4001.19718 -3999.27896     0.95989    -0.59937     1.20362
  Local    2341.96183  2672.25780  1513.16351   458.23922   526.22912   250.59626
  n-local -2689.36386 -2689.36386 -2689.36386     0.00000     0.00000     0.00000
  augment  1408.59235  1408.59235  1408.59235     0.00000     0.00000     0.00000
  Kinetic 10544.55747 10530.37101 10530.38081    -9.87182    -1.06047     3.93973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      10.58428     2.67664    -4.52483    -5.17718     1.31242    -1.33599
  in kB       7.51863     1.90137    -3.21425    -3.67765     0.93229    -0.94903
  external pressure =        2.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.54 kB
  total pressure  =     20.61 kB
  Total+kin.    26.577      19.162      16.100      -4.161       2.087      -4.202


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.18592139 eV

  energy  without entropy=    -1427.10058736  energy(sigma->0) =    -1427.15747671
 
 d Force =-0.5221926E+00[-0.644E+00,-0.401E+00]  d Energy =-0.5223173E+00 0.125E-03
 d Force =-0.1405454E+02[-0.161E+02,-0.120E+02]  d Ewald  =-0.1405522E+02 0.673E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1496


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0067
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.185921  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.787234 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5391: real time    0.6021
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36832.92 KBytes
  max/ min on nodes  :       4623.33       4589.72

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5250: real time   15.9836


--------------------------------------- Iteration   4073(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0668
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7919: real time    3.7922
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9221: real time    3.9488

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4396216E+00  (-0.6139407E-02)
 number of electron     896.0000620 magnetization 
 augmentation part      199.9992866 magnetization 

  free energy =  -0.142674626718E+04  energy without entropy=  -0.142666722387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4073(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0753
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6446: real time    3.6451
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7750: real time    3.8155

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9318762E-02  (-0.1001849E-01)
 number of electron     896.0000620 magnetization 
 augmentation part      200.0039438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.0779  2.0194  2.0194  1.9338  1.9338  1.3936  1.2030  1.2030  1.0353  1.0353
  1.0331  1.0331  0.9041  0.9041  0.6963  0.6963  0.5627  0.5627  0.6318  0.6318
  0.5984  0.5984  0.3915  0.3915  0.3749  0.3749  0.4526  0.4526  0.2563  0.2563
  0.3069  0.3069  0.3335  0.3335  0.4497  0.4416  0.3761  0.4023  0.4023

  free energy =  -0.142675558594E+04  energy without entropy=  -0.142667646690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4073(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0674
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3854: real time    3.3857
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5173: real time    3.5491

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4481055E-03  (-0.5715922E-03)
 number of electron     896.0000620 magnetization 
 augmentation part      200.0034209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.1093  2.1093  1.9046  1.9046  1.5803  1.4133  1.4133  1.0503  1.0503  0.9714
  0.9714  0.6311  0.6311  0.7080  0.7080  0.5603  0.5603  0.6218  0.6161  0.5470
  0.3932  0.3932  0.2480  0.2509  0.3805  0.3805  0.4298  0.4298  0.3202  0.3202
  0.4346  0.4346  0.3649  0.3313  0.3313

  free energy =  -0.142675603404E+04  energy without entropy=  -0.142667687724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4073(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2632: real time    2.2634
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3273: real time    2.3600

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4743189E-04  (-0.6621467E-04)
 number of electron     896.0000620 magnetization 
 augmentation part      200.0034209 magnetization 

  free energy =  -0.142675608147E+04  energy without entropy=  -0.142667685508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.64386-17375.49836-16728.03823  -219.96049  -274.11908  -143.21643
  Hartree  2562.35949  2453.49983  2924.73873  -231.20216  -256.26298  -114.05127
  E(xc)   -3999.69378 -4001.35067 -3999.28639     0.98303    -0.69067     1.18536
  Local    2325.08038  2652.53999  1524.96454   454.91958   534.08589   249.88856
  n-local -2689.45266 -2689.45266 -2689.45266     0.00000     0.00000     0.00000
  augment  1408.42998  1408.42998  1408.42998     0.00000     0.00000     0.00000
  Kinetic 10545.36138 10530.82665 10530.98950   -10.06325    -1.58121     4.70032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.80945     3.36329    -3.28602    -5.32330     1.43195    -1.49345
  in kB       8.38894     2.38914    -2.33425    -3.78145     1.01720    -1.06089
  external pressure =        2.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.57 kB
  total pressure  =     21.38 kB
  Total+kin.    27.556      19.550      17.034      -4.355       1.923      -4.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.75608147 eV

  energy  without entropy=    -1426.67685508  energy(sigma->0) =    -1426.72967268
 
 d Force =-0.4295506E+00[-0.549E+00,-0.310E+00]  d Energy =-0.4298399E+00 0.289E-03
 d Force =-0.1348372E+02[-0.155E+02,-0.115E+02]  d Ewald  =-0.1348427E+02 0.550E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1542


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0055
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.756081  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.357394 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5411: real time    0.6851
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36828.98 KBytes
  max/ min on nodes  :       4622.48       4588.59

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   15.5141: real time   15.9239


--------------------------------------- Iteration   4074(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0859
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8584: real time    3.8587
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9891: real time    4.0339

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3391623E+00  (-0.5939847E-02)
 number of electron     896.0000537 magnetization 
 augmentation part      200.0051685 magnetization 

  free energy =  -0.142641687179E+04  energy without entropy=  -0.142634543477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4074(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0884
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6794: real time    3.6804
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8273: real time    3.8634

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8809819E-02  (-0.9482525E-02)
 number of electron     896.0000537 magnetization 
 augmentation part      200.0031509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2133  2.0526  1.9743  1.9743  1.6878  1.3810  1.1973  1.1973  1.0402  1.0402
  0.8864  0.8864  0.9297  0.5631  0.5631  0.5965  0.5965  0.6673  0.6673  0.5663
  0.5105  0.5105  0.4065  0.4065  0.2515  0.2515  0.3861  0.3861  0.4179  0.4179
  0.3301  0.3301  0.4104  0.4104  0.3426  0.3426  0.3608

  free energy =  -0.142642568161E+04  energy without entropy=  -0.142635442675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4074(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4443: real time    3.4446
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.5755: real time    3.6142

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4079569E-03  (-0.5488927E-03)
 number of electron     896.0000537 magnetization 
 augmentation part      200.0021951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.2291  2.1149  1.9821  1.9821  1.7538  1.3897  1.1125  1.1125  1.0605  1.0605
  0.9074  0.9074  0.9632  0.9632  0.5652  0.5652  0.6349  0.6349  0.6341  0.4691
  0.4691  0.5461  0.5461  0.2190  0.3868  0.3868  0.2607  0.3092  0.3092  0.3936
  0.3936  0.4187  0.4187  0.4236  0.4236  0.3297  0.3297  0.3745

  free energy =  -0.142642608956E+04  energy without entropy=  -0.142635482594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4074(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1326
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2018: real time    2.2020
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2658: real time    2.3574

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3725389E-04  (-0.6078908E-04)
 number of electron     896.0000537 magnetization 
 augmentation part      200.0021951 magnetization 

  free energy =  -0.142642612682E+04  energy without entropy=  -0.142635480013E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0415: real time    0.0424
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.57438-17363.26697-16737.53792  -217.98677  -278.81375  -145.19046
  Hartree  2568.96805  2464.42880  2920.03201  -229.12404  -259.74369  -112.44366
  E(xc)   -3999.65528 -4001.42496 -3999.21591     1.00420    -0.77894     1.17384
  Local    2308.73687  2629.65402  1539.79758   451.06082   543.00138   249.37159
  n-local -2689.27561 -2689.27561 -2689.27561     0.00000     0.00000     0.00000
  augment  1408.24957  1408.24957  1408.24957     0.00000     0.00000     0.00000
  Kinetic 10545.74160 10530.96751 10531.23179   -10.34909    -2.12479     5.42410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.55934     3.70089    -2.34998    -5.39488     1.54020    -1.66459
  in kB       8.92163     2.62896    -1.66933    -3.83230     1.09409    -1.18245
  external pressure =        3.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     21.88 kB
  Total+kin.    28.189      19.747      17.710      -4.509       1.753      -4.002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.42612682 eV

  energy  without entropy=    -1426.35480013  energy(sigma->0) =    -1426.40235125
 
 d Force =-0.3295144E+00[-0.448E+00,-0.211E+00]  d Energy =-0.3299547E+00 0.440E-03
 d Force =-0.1280080E+02[-0.148E+02,-0.108E+02]  d Ewald  =-0.1280123E+02 0.433E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1418


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.426127  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.027439 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5390: real time    0.6090
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36831.94 KBytes
  max/ min on nodes  :       4621.22       4586.77

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.6251: real time   16.0554


--------------------------------------- Iteration   4075(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0665
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.8444: real time    3.8447
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9745: real time    4.0008

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2352955E+00  (-0.6158845E-02)
 number of electron     896.0000388 magnetization 
 augmentation part      199.9951429 magnetization 

  free energy =  -0.142619079404E+04  energy without entropy=  -0.142612850002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4075(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0796
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6366: real time    3.6369
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7662: real time    3.8108

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8920523E-02  (-0.9530120E-02)
 number of electron     896.0000388 magnetization 
 augmentation part      199.9972420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.1493  2.1493  1.9933  1.9933  1.9045  1.2663  1.2663  1.1391  0.9906  0.9906
  0.8370  0.8370  0.8067  0.6219  0.6219  0.6474  0.6474  0.4396  0.4396  0.6809
  0.3672  0.3672  0.5314  0.4147  0.4147  0.2543  0.4472  0.4472  0.3074  0.3074
  0.4063  0.4063  0.3875  0.3534  0.3534

  free energy =  -0.142619971456E+04  energy without entropy=  -0.142613736916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4075(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0863
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4729: real time    3.4732
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6026: real time    3.6535

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4679930E-03  (-0.5769224E-03)
 number of electron     896.0000388 magnetization 
 augmentation part      199.9960552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.1737  2.1737  2.0345  2.0345  1.8188  1.2711  1.2711  1.1536  0.9732  0.9732
  0.9220  0.9220  0.8271  0.6357  0.6357  0.7139  0.4557  0.4557  0.6349  0.6349
  0.5380  0.5380  0.3531  0.3531  0.4067  0.4067  0.2364  0.3347  0.3347  0.3039
  0.4273  0.4273  0.4213  0.4213  0.3611  0.3611

  free energy =  -0.142620018256E+04  energy without entropy=  -0.142613775876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4075(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0694
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2048: real time    2.2051
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2684: real time    2.3024

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2315818E-04  (-0.6992310E-04)
 number of electron     896.0000388 magnetization 
 augmentation part      199.9960552 magnetization 

  free energy =  -0.142620020571E+04  energy without entropy=  -0.142613789258E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5543: real time    0.5548
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0637: real time    0.0642
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17145.34387-17348.96185-16749.03452  -215.71334  -283.93133  -147.25414
  Hartree  2574.93576  2476.40674  2914.13389  -226.42026  -263.48633  -110.89315
  E(xc)   -3999.52402 -4001.41668 -3999.06531     1.02818    -0.86250     1.16152
  Local    2293.61205  2603.38923  1557.64863   446.47501   552.55905   248.99687
  n-local -2688.86653 -2688.86653 -2688.86653     0.00000     0.00000     0.00000
  augment  1408.08743  1408.08743  1408.08743     0.00000     0.00000     0.00000
  Kinetic 10545.70154 10530.79846 10531.12103   -10.74921    -2.67382     6.15121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.97088     3.80533    -1.60686    -5.37962     1.60507    -1.83768
  in kB       9.21397     2.70315    -1.14144    -3.82146     1.14018    -1.30541
  external pressure =        3.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     22.20 kB
  Total+kin.    28.572      19.839      18.203      -4.611       1.563      -3.916


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.20020571 eV

  energy  without entropy=    -1426.13789258  energy(sigma->0) =    -1426.17943467
 
 d Force =-0.2252617E+00[-0.344E+00,-0.107E+00]  d Energy =-0.2259211E+00 0.659E-03
 d Force =-0.1203843E+02[-0.141E+02,-0.100E+02]  d Ewald  =-0.1203879E+02 0.353E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.200206  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.801518 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5433: real time    0.6236
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4625.44       4589.30

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.5923: real time   15.9317


--------------------------------------- Iteration   4076(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7810: real time    3.7814
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9156: real time    3.9427

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1298858E+00  (-0.6208285E-02)
 number of electron     896.0000272 magnetization 
 augmentation part      199.9888539 magnetization 

  free energy =  -0.142607029672E+04  energy without entropy=  -0.142601743394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4076(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0666
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6027: real time    3.6031
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7345: real time    3.7655

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8938419E-02  (-0.9610394E-02)
 number of electron     896.0000272 magnetization 
 augmentation part      199.9895777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.0157  2.0157  2.1505  2.0300  2.0300  1.1755  1.1755  1.1631  1.1631  1.0539
  1.0539  0.8936  0.8936  0.6901  0.6901  0.5040  0.5040  0.5589  0.5589  0.6995
  0.6535  0.6535  0.3217  0.3217  0.4699  0.4699  0.2723  0.2723  0.3828  0.3828
  0.4402  0.4402  0.4237  0.3883  0.3883  0.3484  0.3484  0.3475

  free energy =  -0.142607923514E+04  energy without entropy=  -0.142602646981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4076(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0813
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4780: real time    3.4783
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6195: real time    3.6548

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4337265E-03  (-0.6096297E-03)
 number of electron     896.0000272 magnetization 
 augmentation part      199.9890123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.0129  2.0129  2.1455  2.0036  2.0036  1.2520  1.2520  1.1830  1.1830  1.0370
  1.0370  0.8744  0.8744  0.4793  0.4793  0.7356  0.7356  0.6305  0.6305  0.7336
  0.6560  0.6560  0.3200  0.3200  0.4649  0.4649  0.3903  0.3903  0.2737  0.2737
  0.4218  0.4218  0.4308  0.4150  0.3940  0.3940  0.3414  0.3414  0.3599

  free energy =  -0.142607966887E+04  energy without entropy=  -0.142602698013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4076(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0681
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3217: real time    2.3220
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3949: real time    2.4184

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4906085E-04  (-0.7631111E-04)
 number of electron     896.0000272 magnetization 
 augmentation part      199.9890123 magnetization 

  free energy =  -0.142607971793E+04  energy without entropy=  -0.142602693243E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5650: real time    0.5653
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.97925-17332.66378-16762.46928  -213.09422  -289.43245  -149.31204
  Hartree  2580.53226  2490.02113  2906.56315  -223.28492  -267.80217  -109.28561
  E(xc)   -3999.31140 -4001.33052 -3998.84064     1.05185    -0.94135     1.15719
  Local    2279.50216  2573.32097  1579.00820   441.24404   563.03527   248.61041
  n-local -2688.31762 -2688.31762 -2688.31762     0.00000     0.00000     0.00000
  augment  1407.94580  1407.94580  1407.94580     0.00000     0.00000     0.00000
  Kinetic 10545.28649 10530.32512 10530.69182   -11.22536    -3.21048     6.84712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.02696     3.66961    -1.05005    -5.30862     1.64883    -1.98293
  in kB       9.25381     2.60674    -0.74591    -3.77102     1.17126    -1.40859
  external pressure =        3.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     22.34 kB
  Total+kin.    28.691      19.819      18.517      -4.676       1.375      -3.820


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.07971793 eV

  energy  without entropy=    -1426.02693243  energy(sigma->0) =    -1426.06212276
 
 d Force =-0.1199734E+00[-0.239E+00,-0.115E-02]  d Energy =-0.1204878E+00 0.514E-03
 d Force =-0.1122772E+02[-0.133E+02,-0.919E+01]  d Ewald  =-0.1122800E+02 0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1404


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0096

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.079718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.681031 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5252: real time    0.6490
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36843.05 KBytes
  max/ min on nodes  :       4625.30       4592.53

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6058: real time   15.9962


--------------------------------------- Iteration   4077(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0646
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8219: real time    3.8223
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9498: real time    3.9764

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2732634E-01  (-0.6907750E-02)
 number of electron     896.0000201 magnetization 
 augmentation part      199.9784116 magnetization 

  free energy =  -0.142605234253E+04  energy without entropy=  -0.142600958080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4077(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6089: real time    3.6106
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7493: real time    3.7824

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9895734E-02  (-0.1052761E-01)
 number of electron     896.0000201 magnetization 
 augmentation part      199.9781823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.3856  1.9871  1.9871  1.7668  1.7668  1.3941  1.3941  1.0777  1.0777  1.1015
  0.7449  0.7449  0.7409  0.7409  0.5486  0.5486  0.6870  0.5431  0.5431  0.2808
  0.2808  0.2489  0.4305  0.4305  0.3825  0.3825  0.5250  0.5250  0.4396  0.4396
  0.4739  0.2944  0.3714  0.3714  0.3732  0.3738

  free energy =  -0.142606223826E+04  energy without entropy=  -0.142601942056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4077(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0843
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4645: real time    3.4648
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6016: real time    3.6439

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5195076E-03  (-0.6610224E-03)
 number of electron     896.0000201 magnetization 
 augmentation part      199.9780285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.3951  2.0069  2.0069  1.7538  1.5203  1.4578  1.4578  1.2036  1.0895  1.0895
  0.8011  0.8011  0.7192  0.7192  0.7554  0.5032  0.5032  0.6625  0.5743  0.5743
  0.2825  0.2825  0.2453  0.4368  0.4368  0.4925  0.4925  0.2920  0.3894  0.3894
  0.4779  0.4118  0.4118  0.3720  0.3720  0.3680  0.3680

  free energy =  -0.142606275777E+04  energy without entropy=  -0.142602010533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4077(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0746
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    2.4334: real time    2.4336
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5053: real time    2.5338

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.6230556E-04  (-0.8414347E-04)
 number of electron     896.0000201 magnetization 
 augmentation part      199.9780285 magnetization 

  free energy =  -0.142606282007E+04  energy without entropy=  -0.142602012827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5565: real time    0.5572
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.48174-17314.48921-16777.74180  -210.08067  -295.27880  -151.27081
  Hartree  2585.66539  2504.74317  2897.83845  -219.40545  -272.43126  -107.76092
  E(xc)   -3999.02080 -4001.17027 -3998.54536     1.07696    -1.01651     1.15476
  Local    2266.50276  2540.04796  1603.20971   434.98321   574.09163   248.24993
  n-local -2687.69959 -2687.69959 -2687.69959     0.00000     0.00000     0.00000
  augment  1407.82949  1407.82949  1407.82949     0.00000     0.00000     0.00000
  Kinetic 10544.57051 10529.62192 10529.97873   -11.75676    -3.71468     7.53945
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.73454     3.25199    -0.76185    -5.18271     1.65039    -2.08760
  in kB       9.04609     2.31008    -0.54119    -3.68158     1.17236    -1.48295
  external pressure =        3.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     22.27 kB
  Total+kin.    28.550      19.657      18.595      -4.700       1.183      -3.710


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.06282007 eV

  energy  without entropy=    -1426.02012827  energy(sigma->0) =    -1426.04858947
 
 d Force =-0.1655955E-01[-0.136E+00, 0.103E+00]  d Energy =-0.1689785E-01 0.338E-03
 d Force =-0.1039893E+02[-0.124E+02,-0.835E+01]  d Ewald  =-0.1039917E+02 0.240E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1095


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.062820  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.664133 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5310: real time    0.6475
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4626.00       4592.81

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.996
     LOOP+:  cpu time   15.7514: real time   16.1043


--------------------------------------- Iteration   4078(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0802
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.8359: real time    3.8362
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9626: real time    4.0053

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.7014198E-01  (-0.8132649E-02)
 number of electron     896.0000140 magnetization 
 augmentation part      199.9671968 magnetization 

  free energy =  -0.142613289975E+04  energy without entropy=  -0.142610034227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4078(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0680
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5811: real time    3.5814
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7173: real time    3.7427

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1093964E-01  (-0.1158414E-01)
 number of electron     896.0000140 magnetization 
 augmentation part      199.9648319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.3926  2.0123  2.0123  1.8855  1.5718  1.5718  1.2481  1.2481  1.1089  1.1089
  0.9796  0.9796  0.7473  0.7473  0.5287  0.5287  0.7982  0.7537  0.5877  0.5877
  0.2667  0.2667  0.2379  0.4154  0.4154  0.4942  0.4942  0.4493  0.4493  0.4790
  0.3944  0.3944  0.2972  0.3981  0.3981  0.3583  0.3583  0.3745  0.3745

  free energy =  -0.142614383939E+04  energy without entropy=  -0.142611160825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4078(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0695
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5182: real time    3.5186
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6476: real time    3.6822

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5700953E-03  (-0.7206959E-03)
 number of electron     896.0000140 magnetization 
 augmentation part      199.9650003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.2827  2.0203  1.9044  1.5570  1.5570  1.4505  1.3273  1.0604  1.0604  0.8841
  0.8841  0.8224  0.8224  0.6020  0.6020  0.6833  0.6833  0.4313  0.4313  0.5144
  0.5144  0.2278  0.2278  0.4240  0.4240  0.3894  0.3894  0.2982  0.2982  0.3514
  0.3514  0.4178  0.3800  0.3800  0.3785

  free energy =  -0.142614440949E+04  energy without entropy=  -0.142611208776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4078(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0670
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4085: real time    2.4088
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4709: real time    2.5038

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.6336562E-04  (-0.9434280E-04)
 number of electron     896.0000140 magnetization 
 augmentation part      199.9650003 magnetization 

  free energy =  -0.142614447285E+04  energy without entropy=  -0.142611212010E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5543: real time    0.5550
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0639: real time    0.0660
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.83166-17294.58898-16794.71208  -206.62661  -301.43161  -153.04311
  Hartree  2590.15712  2520.40101  2887.86289  -214.96027  -277.43527  -106.16301
  E(xc)   -3998.66400 -4000.94380 -3998.19298     1.10349    -1.08522     1.15588
  Local    2254.74452  2503.88706  1630.15682   427.81421   585.77419   247.70579
  n-local -2687.00408 -2687.00408 -2687.00408     0.00000     0.00000     0.00000
  augment  1407.72467  1407.72467  1407.72467     0.00000     0.00000     0.00000
  Kinetic 10543.55767 10528.70987 10529.00727   -12.30093    -4.17926     8.21134
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.05277     2.55427    -0.78896    -4.97012     1.64283    -2.13310
  in kB       8.56178     1.81445    -0.56045    -3.53056     1.16700    -1.51527
  external pressure =        3.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     21.96 kB
  Total+kin.    28.120      19.350      18.405      -4.653       1.014      -3.576


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.14447285 eV

  energy  without entropy=    -1426.11212010  energy(sigma->0) =    -1426.13368860
 
 d Force = 0.8195319E-01[-0.393E-01, 0.203E+00]  d Energy = 0.8165278E-01 0.300E-03
 d Force =-0.9579526E+01[-0.116E+02,-0.751E+01]  d Ewald  =-0.9579737E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1717


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.144473  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.745785 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5330: real time    0.7629
    FEWALD:  cpu time    0.0085: real time    0.0090

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4626.70       4593.23

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7375: real time   16.2754


--------------------------------------- Iteration   4079(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0813
    SETDIJ:  cpu time    0.0251: real time    0.0260
     EDDAV:  cpu time    3.8205: real time    3.8209
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9495: real time    3.9933

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1633837E+00  (-0.6284974E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9526983 magnetization 

  free energy =  -0.142630779315E+04  energy without entropy=  -0.142628617356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4079(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0867
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6296: real time    3.6299
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7572: real time    3.8102

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9126586E-02  (-0.9781453E-02)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9496592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.3323  1.8908  1.8507  1.5739  1.5739  1.5609  1.1804  1.1316  1.1316  1.0044
  1.0044  0.8959  0.8959  0.6212  0.6212  0.7605  0.7605  0.5269  0.5269  0.2070
  0.4929  0.4929  0.4407  0.4407  0.3973  0.3973  0.2553  0.4834  0.3111  0.3111
  0.2973  0.3551  0.3551  0.4120  0.3721  0.3813  0.3813

  free energy =  -0.142631691973E+04  energy without entropy=  -0.142629525301E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4079(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0806
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4099: real time    3.4102
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5377: real time    3.5851

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4555154E-03  (-0.6437635E-03)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9508476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.3344  1.8743  1.8743  1.5710  1.5710  1.6259  1.2720  1.2720  1.1021  1.1021
  0.9944  0.8950  0.8950  0.9185  0.6317  0.6317  0.7336  0.5475  0.5475  0.2006
  0.4223  0.4223  0.2332  0.4581  0.4581  0.5000  0.5000  0.3056  0.3056  0.4517
  0.3527  0.3527  0.3850  0.3850  0.3323  0.3632  0.3853  0.3853

  free energy =  -0.142631737525E+04  energy without entropy=  -0.142629579247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4079(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0828
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4023: real time    2.4029
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4806: real time    2.5130

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4422699E-04  (-0.9179359E-04)
 number of electron     896.0000101 magnetization 
 augmentation part      199.9508476 magnetization 

  free energy =  -0.142631741948E+04  energy without entropy=  -0.142629557854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.98958-17273.14557-16813.20701  -202.69668  -307.85224  -154.55133
  Hartree  2594.48008  2536.65813  2876.58076  -209.84930  -282.69317  -104.49066
  E(xc)   -3998.25796 -4000.65330 -3997.79714     1.13213    -1.14973     1.15460
  Local    2243.76641  2465.48574  1659.80108   419.56317   597.88541   246.87651
  n-local -2686.27505 -2686.27505 -2686.27505     0.00000     0.00000     0.00000
  augment  1407.63111  1407.63111  1407.63111     0.00000     0.00000     0.00000
  Kinetic 10542.29574 10527.61276 10527.82360   -12.84040    -4.57367     8.88485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.01928     1.68233    -1.07413    -4.69108     1.61659    -2.12602
  in kB       7.82764     1.19506    -0.76302    -3.33235     1.14836    -1.51024
  external pressure =        2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     21.46 kB
  Total+kin.    27.427      18.966      17.992      -4.543       0.868      -3.425


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.31741948 eV

  energy  without entropy=    -1426.29557854  energy(sigma->0) =    -1426.31013917
 
 d Force = 0.1730105E+00[ 0.500E-01, 0.296E+00]  d Energy = 0.1729466E+00 0.639E-04
 d Force =-0.8790337E+01[-0.109E+02,-0.670E+01]  d Ewald  =-0.8790525E+01 0.188E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1199


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.317419  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1386.918732 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5284: real time    0.5976
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4627.41       4591.69

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6792: real time   16.0447


--------------------------------------- Iteration   4080(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.1163
    SETDIJ:  cpu time    0.0253: real time    0.0266
     EDDAV:  cpu time    3.8243: real time    3.8246
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9540: real time    4.0321

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2446951E+00  (-0.6209753E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9360501 magnetization 

  free energy =  -0.142656207037E+04  energy without entropy=  -0.142655082111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4080(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0919
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6592: real time    3.6595
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8454

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9075961E-02  (-0.9790474E-02)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9319080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.3078  1.8822  1.8822  1.5887  1.5887  1.3156  1.3156  1.1972  1.1972  1.0852
  0.8874  0.8874  0.6945  0.6945  0.6640  0.6640  0.1902  0.5313  0.5313  0.5740
  0.4679  0.4679  0.3610  0.3610  0.4568  0.4568  0.3742  0.3742  0.3772  0.3772
  0.3289  0.3289  0.3203  0.3866  0.3866

  free energy =  -0.142657114633E+04  energy without entropy=  -0.142655996671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4080(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0733
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.5309: real time    3.5312
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6620: real time    3.6997

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4381136E-03  (-0.6567617E-03)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9344143 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.2936  1.8950  1.8950  1.5854  1.5854  1.3519  1.3519  1.2107  1.2107  1.1498
  0.8471  0.8471  0.7926  0.7926  0.6672  0.6672  0.1776  0.5752  0.5752  0.5167
  0.5167  0.3899  0.3899  0.5233  0.4156  0.4156  0.2946  0.4213  0.4213  0.3661
  0.3661  0.3889  0.3889  0.3181  0.3884  0.3438

  free energy =  -0.142657158445E+04  energy without entropy=  -0.142656073368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4080(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0780
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4167: real time    2.4169
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4812: real time    2.5226

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4649007E-04  (-0.9234725E-04)
 number of electron     896.0000136 magnetization 
 augmentation part      199.9344143 magnetization 

  free energy =  -0.142657163094E+04  energy without entropy=  -0.142656065787E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5587: real time    0.5633
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0637: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.90054-17250.36640-16833.02613  -198.27091  -314.50182  -155.73263
  Hartree  2597.90929  2554.10340  2865.03007  -204.21844  -288.20868  -102.86342
  E(xc)   -3997.81055 -4000.30488 -3997.36942     1.16216    -1.20581     1.15084
  Local    2234.32602  2424.45331  1690.84719   410.31049   610.42587   245.84554
  n-local -2685.50131 -2685.50131 -2685.50131     0.00000     0.00000     0.00000
  augment  1407.55649  1407.55649  1407.55649     0.00000     0.00000     0.00000
  Kinetic 10540.80233 10526.34980 10526.46268   -13.36474    -4.90603     9.53085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       9.75026     0.65893    -1.63189    -4.38143     1.60354    -2.06882
  in kB       6.92618     0.46808    -1.15923    -3.11238     1.13909    -1.46960
  external pressure =        2.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     20.81 kB
  Total+kin.    26.554      18.515      17.353      -4.389       0.771      -3.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.57163094 eV

  energy  without entropy=    -1426.56065787  energy(sigma->0) =    -1426.56797325
 
 d Force = 0.2543446E+00[ 0.129E+00, 0.380E+00]  d Energy = 0.2542115E+00 0.133E-03
 d Force =-0.8048683E+01[-0.102E+02,-0.594E+01]  d Ewald  =-0.8048872E+01 0.189E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1765


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.571631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.172944 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5487: real time    0.6854
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4628.11       4593.23

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.8888: real time   16.4364


--------------------------------------- Iteration   4081(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0754
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7999: real time    3.8002
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9293: real time    3.9647

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3134138E+00  (-0.7866200E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.9181106 magnetization 

  free energy =  -0.142688499826E+04  energy without entropy=  -0.142688425035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4081(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0945
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6314: real time    3.6317
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.8202

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1001359E-01  (-0.1071767E-01)
 number of electron     896.0000207 magnetization 
 augmentation part      199.9154737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.2925  1.8979  1.8979  1.5877  1.5877  1.5377  1.3358  1.2259  1.2259  1.1493
  1.0093  1.0093  0.8769  0.8769  0.6865  0.6865  0.6209  0.6209  0.1972  0.5301
  0.5301  0.4538  0.4538  0.3856  0.3856  0.4915  0.4915  0.3961  0.3961  0.2834
  0.4257  0.4257  0.3558  0.3558  0.3215  0.3215  0.3854  0.3649

  free energy =  -0.142689501185E+04  energy without entropy=  -0.142689439164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4081(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0743
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4710: real time    3.4713
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.6008: real time    3.6404

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5231799E-03  (-0.7329221E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.9160316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.2871  1.8890  1.8890  1.5947  1.5947  1.5446  1.3987  1.2859  1.2859  1.1472
  0.9635  0.9635  0.7207  0.7207  0.8814  0.8814  0.6432  0.6432  0.1752  0.5327
  0.5327  0.3994  0.3994  0.4715  0.4715  0.2544  0.4025  0.4025  0.4706  0.4706
  0.3642  0.3642  0.4120  0.4120  0.3135  0.3291  0.3891  0.3891  0.3621

  free energy =  -0.142689553503E+04  energy without entropy=  -0.142689487755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4081(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0741
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4030: real time    2.4032
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4768: real time    2.5045

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.6635161E-04  (-0.9756476E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.9160316 magnetization 

  free energy =  -0.142689560138E+04  energy without entropy=  -0.142689492530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0373: real time    0.0374
    FORNL :  cpu time    0.5515: real time    0.5517
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17107.49862-17226.48158-16853.94625  -193.35009  -321.34327  -156.54005
  Hartree  2601.90712  2571.73033  2851.83612  -198.17361  -293.85722  -101.03565
  E(xc)   -3997.32843 -3999.91164 -3996.91830     1.19642    -1.25633     1.15108
  Local    2224.93154  2382.10214  1724.60346   400.11822   623.20174   244.32093
  n-local -2684.68870 -2684.68870 -2684.68870     0.00000     0.00000     0.00000
  augment  1407.50398  1407.50398  1407.50398     0.00000     0.00000     0.00000
  Kinetic 10539.03774 10524.96841 10524.89150   -13.84845    -5.17543    10.14534
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       8.23316    -0.40854    -2.34967    -4.05752     1.56949    -1.95835
  in kB       5.84849    -0.29021    -1.66911    -2.88229     1.11490    -1.39113
  external pressure =        1.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     20.04 kB
  Total+kin.    25.491      18.065      16.573      -4.197       0.699      -3.077


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1426.89560138 eV

  energy  without entropy=    -1426.89492530  energy(sigma->0) =    -1426.89537602
 
 d Force = 0.3241465E+00[ 0.196E+00, 0.452E+00]  d Energy = 0.3239704E+00 0.176E-03
 d Force =-0.7366831E+01[-0.950E+01,-0.523E+01]  d Ewald  =-0.7366997E+01 0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1426.895601  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.496914 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5319: real time    0.5858
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36851.34 KBytes
  max/ min on nodes  :       4628.67       4593.09

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.7103: real time   16.0287


--------------------------------------- Iteration   4082(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0667
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8127: real time    3.8130
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9406: real time    3.9690

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3706906E+00  (-0.8831543E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.9024394 magnetization 

  free energy =  -0.142726622564E+04  energy without entropy=  -0.142727463224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4082(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0707
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5923: real time    3.5927
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7213: real time    3.7970

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1018655E-01  (-0.1095028E-01)
 number of electron     896.0000368 magnetization 
 augmentation part      199.8993645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.3012  1.8683  1.7666  1.7666  1.4744  1.3948  1.3948  1.2050  0.9764  0.9764
  1.0598  0.8654  0.8654  0.7601  0.5863  0.5863  0.1408  0.5000  0.5000  0.4992
  0.4992  0.5322  0.3390  0.3390  0.3235  0.3235  0.2971  0.3573  0.3573  0.4507
  0.4507  0.4640  0.4151  0.4151  0.3578  0.3690

  free energy =  -0.142727641219E+04  energy without entropy=  -0.142728483471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4082(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.1522
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6315: real time    3.6928
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7677: real time    3.8988

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5629252E-03  (-0.7301614E-03)
 number of electron     896.0000368 magnetization 
 augmentation part      199.8984684 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.2952  1.9225  1.7949  1.7949  1.4395  1.4395  1.3009  1.1939  1.1939  0.9944
  0.9944  0.8562  0.8562  0.6684  0.6684  0.7599  0.5179  0.5179  0.1379  0.5152
  0.5152  0.5267  0.5267  0.3317  0.3317  0.4498  0.4498  0.4427  0.3948  0.3948
  0.3385  0.3385  0.2952  0.3370  0.3370  0.3571  0.3571

  free energy =  -0.142727697511E+04  energy without entropy=  -0.142728553647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4082(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1035
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3358: real time    2.3361
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4013: real time    2.4671

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3117381E-04  (-0.9248546E-04)
 number of electron     896.0000368 magnetization 
 augmentation part      199.8984684 magnetization 

  free energy =  -0.142727700629E+04  energy without entropy=  -0.142728558157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.70820-17201.73594-16875.73237  -187.95599  -328.34006  -156.94450
  Hartree  2605.06958  2589.93630  2838.55264  -191.30112  -299.85207   -99.25336
  E(xc)   -3996.81677 -3999.47057 -3996.45077     1.23362    -1.30054     1.15241
  Local    2216.87004  2338.18138  1759.07882   388.53635   636.42808   242.55436
  n-local -2683.81463 -2683.81463 -2683.81463     0.00000     0.00000     0.00000
  augment  1407.46754  1407.46754  1407.46754     0.00000     0.00000     0.00000
  Kinetic 10537.09842 10523.49067 10523.23164   -14.27107    -5.38535    10.72112
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.53449    -1.57674    -3.29861    -3.75820     1.55006    -1.76997
  in kB       4.64183    -1.12005    -2.34320    -2.66967     1.10110    -1.25731
  external pressure =        0.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     19.15 kB
  Total+kin.    24.285      17.568      15.609      -3.991       0.679      -2.861


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.27700629 eV

  energy  without entropy=    -1427.28558157  energy(sigma->0) =    -1427.27986472
 
 d Force = 0.3818028E+00[ 0.251E+00, 0.513E+00]  d Energy = 0.3814049E+00 0.398E-03
 d Force =-0.6749854E+01[-0.890E+01,-0.460E+01]  d Ewald  =-0.6750019E+01 0.165E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1435


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.277006  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1387.878319 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5372: real time    0.6143
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4630.50       4591.41

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.988
     LOOP+:  cpu time   15.7825: real time   16.3637


--------------------------------------- Iteration   4083(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0693
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8065: real time    3.8069
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9373: real time    3.9669

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4155263E+00  (-0.7553061E-02)
 number of electron     896.0000589 magnetization 
 augmentation part      199.8818003 magnetization 

  free energy =  -0.142769250143E+04  energy without entropy=  -0.142770835126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4083(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0730
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5625: real time    3.5629
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7017: real time    3.7308

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9747814E-02  (-0.1041963E-01)
 number of electron     896.0000589 magnetization 
 augmentation part      199.8810527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.3080  2.0002  1.7123  1.7123  1.4646  1.4646  1.4072  1.4072  1.3125  0.9795
  0.9795  0.9230  0.8307  0.8307  0.7349  0.7349  0.6933  0.5204  0.5204  0.1653
  0.5127  0.5127  0.5580  0.4687  0.4687  0.4807  0.3114  0.3114  0.3670  0.3670
  0.4024  0.4024  0.2971  0.3313  0.3313  0.4252  0.3481  0.3721  0.3721

  free energy =  -0.142770224924E+04  energy without entropy=  -0.142771800180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4083(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0783
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4709: real time    3.4712
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6005: real time    3.6430

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5281258E-03  (-0.6794688E-03)
 number of electron     896.0000589 magnetization 
 augmentation part      199.8810415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.1806  1.7757  1.7757  1.7966  1.7966  1.2029  1.2029  1.2059  0.9701  0.9701
  0.6876  0.6876  0.8522  0.7631  0.7631  0.5157  0.5157  0.1763  0.5760  0.5760
  0.4420  0.4420  0.3775  0.3775  0.4723  0.4723  0.2818  0.4230  0.4230  0.3560
  0.3560  0.3194  0.3649  0.3649  0.3419

  free energy =  -0.142770277737E+04  energy without entropy=  -0.142771852286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4083(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0693
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3339: real time    2.3341
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3979: real time    2.4317

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5723756E-04  (-0.8907189E-04)
 number of electron     896.0000589 magnetization 
 augmentation part      199.8810415 magnetization 

  free energy =  -0.142770283461E+04  energy without entropy=  -0.142771859368E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.45178-17176.38438-16898.14216  -182.13135  -335.45897  -156.93342
  Hartree  2608.03065  2608.45196  2824.26714  -183.80502  -305.94497   -97.18864
  E(xc)   -3996.27128 -3998.98568 -3995.96365     1.27740    -1.33811     1.15407
  Local    2209.46668  2293.23570  1795.03394   375.77819   649.82820   240.18130
  n-local -2682.91872 -2682.91872 -2682.91872     0.00000     0.00000     0.00000
  augment  1407.47025  1407.47025  1407.47025     0.00000     0.00000     0.00000
  Kinetic 10535.00418 10521.97610 10521.50713   -14.62552    -5.55561    11.24901
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       4.69851    -2.78626    -4.37754    -3.50630     1.53055    -1.53768
  in kB       3.33763    -1.97924    -3.10962    -2.49073     1.08724    -1.09230
  external pressure =       -0.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     18.19 kB
  Total+kin.    22.968      17.058      14.541      -3.785       0.699      -2.632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1427.70283461 eV

  energy  without entropy=    -1427.71859368  energy(sigma->0) =    -1427.70808763
 
 d Force = 0.4264618E+00[ 0.293E+00, 0.560E+00]  d Energy = 0.4258283E+00 0.633E-03
 d Force =-0.6198138E+01[-0.837E+01,-0.402E+01]  d Ewald  =-0.6198286E+01 0.148E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1243


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1427.702835  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.304147 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5434: real time    0.6092
    FEWALD:  cpu time    0.0088: real time    0.0093

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4631.34       4590.28

    ORTHCH:  cpu time    0.2535: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.6029: real time   15.8986


--------------------------------------- Iteration   4084(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.1555
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7739: real time    3.7742
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    4.0195

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4486499E+00  (-0.6045877E-02)
 number of electron     896.0000723 magnetization 
 augmentation part      199.8660107 magnetization 

  free energy =  -0.142815142726E+04  energy without entropy=  -0.142817183177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4084(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0709
    SETDIJ:  cpu time    0.0306: real time    0.0307
     EDDAV:  cpu time    3.6570: real time    3.6574
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8268

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8681267E-02  (-0.9430567E-02)
 number of electron     896.0000723 magnetization 
 augmentation part      199.8612095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.1082  1.8933  1.8933  1.8039  1.8039  1.3511  1.3511  1.1762  0.9559  0.9559
  0.9636  0.7933  0.7933  0.6183  0.6183  0.6575  0.6575  0.6114  0.6114  0.1842
  0.4026  0.4026  0.2471  0.4206  0.4206  0.4901  0.4901  0.5032  0.4591  0.4591
  0.4327  0.4327  0.3050  0.3050  0.3921  0.3515  0.3515

  free energy =  -0.142816010853E+04  energy without entropy=  -0.142818062225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4084(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0657
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5043: real time    3.5046
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6350: real time    3.6645

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4688209E-03  (-0.6259723E-03)
 number of electron     896.0000723 magnetization 
 augmentation part      199.8614873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1094  1.9862  1.9862  1.7922  1.7922  1.3201  1.3201  1.1671  1.0427  0.9648
  0.9648  0.6823  0.6823  0.8013  0.8013  0.5665  0.5665  0.6514  0.6514  0.1922
  0.5793  0.5793  0.2397  0.4387  0.4387  0.4866  0.4866  0.3841  0.3841  0.4825
  0.3245  0.3245  0.4109  0.4109  0.3700  0.3700  0.3726  0.4110

  free energy =  -0.142816057735E+04  energy without entropy=  -0.142818117876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4084(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0694
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2638: real time    2.2641
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3279: real time    2.3614

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4608004E-04  (-0.8393539E-04)
 number of electron     896.0000723 magnetization 
 augmentation part      199.8614873 magnetization 

  free energy =  -0.142816062343E+04  energy without entropy=  -0.142818118423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.65320-17150.68621-16920.93350  -175.93730  -342.66967  -156.51126
  Hartree  2610.83595  2627.39965  2809.47199  -175.73613  -312.11865   -95.27873
  E(xc)   -3995.71445 -3998.47172 -3995.48122     1.33110    -1.36567     1.15607
  Local    2202.63119  2247.44440  1831.76700   361.93649   663.37363   237.67432
  n-local -2681.94615 -2681.94615 -2681.94615     0.00000     0.00000     0.00000
  augment  1407.48118  1407.48118  1407.48118     0.00000     0.00000     0.00000
  Kinetic 10532.74431 10520.35858 10519.71407   -14.90506    -5.70081    11.73385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       2.74736    -4.05175    -5.55811    -3.31090     1.51883    -1.22575
  in kB       1.95161    -2.87820    -3.94825    -2.35193     1.07891    -0.87072
  external pressure =       -1.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     17.16 kB
  Total+kin.    21.556      16.518      13.396      -3.580       0.763      -2.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.16062343 eV

  energy  without entropy=    -1428.18118423  energy(sigma->0) =    -1428.16747703
 
 d Force = 0.4581103E+00[ 0.322E+00, 0.594E+00]  d Energy = 0.4577888E+00 0.321E-03
 d Force =-0.5705499E+01[-0.790E+01,-0.351E+01]  d Ewald  =-0.5705614E+01 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.160623  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.761936 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5338: real time    0.5927
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4633.17       4590.70

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.6244: real time   15.9730


--------------------------------------- Iteration   4085(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0652
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7607: real time    3.7612
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9169

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4688086E+00  (-0.5749204E-02)
 number of electron     896.0000679 magnetization 
 augmentation part      199.8436078 magnetization 

  free energy =  -0.142862938594E+04  energy without entropy=  -0.142865194655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4085(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0818
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6378: real time    3.6389
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.8159

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8397747E-02  (-0.9125073E-02)
 number of electron     896.0000679 magnetization 
 augmentation part      199.8402278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.0778  2.0778  1.8265  1.8265  1.6959  1.2463  1.2463  1.2280  0.9179  0.9179
  0.7344  0.7344  0.8925  0.8925  0.7310  0.7310  0.5028  0.5028  0.5935  0.5935
  0.2088  0.4361  0.4361  0.2635  0.3825  0.3825  0.3073  0.3508  0.3508  0.4464
  0.4464  0.4118  0.4118  0.3579  0.3898

  free energy =  -0.142863778369E+04  energy without entropy=  -0.142866058900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4085(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0728
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5466: real time    3.5472
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6767: real time    3.7155

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4331702E-03  (-0.6276483E-03)
 number of electron     896.0000679 magnetization 
 augmentation part      199.8396262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.0288  2.0288  1.8978  1.8978  1.6969  1.2463  1.2463  1.2399  1.1091  1.0794
  0.8175  0.8175  0.6720  0.6720  0.7090  0.7090  0.7373  0.7373  0.4987  0.4987
  0.2089  0.4289  0.4289  0.2584  0.4831  0.4831  0.3721  0.3721  0.3050  0.3609
  0.3609  0.4189  0.4189  0.3482  0.3972  0.3972

  free energy =  -0.142863821686E+04  energy without entropy=  -0.142866084861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4085(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0856
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3778: real time    2.3783
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4410: real time    2.4919

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2114078E-04  (-0.9044995E-04)
 number of electron     896.0000679 magnetization 
 augmentation part      199.8396262 magnetization 

  free energy =  -0.142863823800E+04  energy without entropy=  -0.142866101974E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5702: real time    0.5704
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.23632-17124.90020-16943.87052  -169.44974  -349.94510  -155.70003
  Hartree  2613.59148  2645.89612  2794.47451  -167.49473  -318.53395   -93.39178
  E(xc)   -3995.16137 -3997.94560 -3995.02323     1.39279    -1.38405     1.15741
  Local    2196.13491  2201.99666  1868.71701   347.46785   677.23738   234.86704
  n-local -2680.90841 -2680.90841 -2680.90841     0.00000     0.00000     0.00000
  augment  1407.48156  1407.48156  1407.48156     0.00000     0.00000     0.00000
  Kinetic 10530.34952 10518.63884 10517.88750   -15.09330    -5.82227    12.17146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.61989    -5.37251    -6.87306    -3.17713     1.55199    -0.89590
  in kB       0.44034    -3.81641    -4.88234    -2.25690     1.10247    -0.63641
  external pressure =       -2.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     16.03 kB
  Total+kin.    20.004      15.940      12.160      -3.382       0.894      -2.102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.63823800 eV

  energy  without entropy=    -1428.66101974  energy(sigma->0) =    -1428.64583191
 
 d Force = 0.4777172E+00[ 0.339E+00, 0.616E+00]  d Energy = 0.4776146E+00 0.103E-03
 d Force =-0.5265738E+01[-0.747E+01,-0.306E+01]  d Ewald  =-0.5265820E+01 0.819E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1205


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.638238  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.239551 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5274: real time    0.5897
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4630.08       4588.73

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.7316: real time   16.1801


--------------------------------------- Iteration   4086(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0958
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7679: real time    3.7682
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8933: real time    3.9527

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4776820E+00  (-0.5061134E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.8208864 magnetization 

  free energy =  -0.142911589891E+04  energy without entropy=  -0.142913854022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4086(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0864
    SETDIJ:  cpu time    0.0242: real time    0.0281
     EDDAV:  cpu time    3.6653: real time    3.6701
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8063: real time    3.8533

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7795382E-02  (-0.8488903E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.8173158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.0216  2.0216  1.8562  1.8562  1.7315  1.5923  1.3181  1.1956  1.1956  0.9826
  0.9826  0.9773  0.6156  0.6156  0.7917  0.7917  0.6948  0.6948  0.5013  0.5013
  0.2064  0.5401  0.5209  0.5209  0.4119  0.4119  0.3800  0.3800  0.2921  0.3329
  0.3329  0.3213  0.3720  0.3720  0.4167  0.4167  0.4089  0.4089

  free energy =  -0.142912369429E+04  energy without entropy=  -0.142914636009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4086(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0663
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4664: real time    3.4667
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5982: real time    3.6287

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3685206E-03  (-0.5765518E-03)
 number of electron     896.0000486 magnetization 
 augmentation part      199.8188719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.0362  2.0362  1.8665  1.8665  1.7034  1.6427  1.2565  1.2143  1.2143  1.1021
  1.1021  0.9893  0.9893  0.6413  0.6413  0.7320  0.7320  0.4803  0.4803  0.2003
  0.5983  0.5130  0.5130  0.3861  0.3861  0.5277  0.5277  0.4290  0.4290  0.3529
  0.3529  0.3325  0.3325  0.2957  0.3184  0.4310  0.4310  0.3657  0.3914

  free energy =  -0.142912406281E+04  energy without entropy=  -0.142914651001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4086(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0641: real time    0.0996
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2457: real time    2.2460
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3375: real time    2.3738

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3535467E-04  (-0.7339301E-04)
 number of electron     896.0000486 magnetization 
 augmentation part      199.8188719 magnetization 

  free energy =  -0.142912409817E+04  energy without entropy=  -0.142914656408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1991: real time    0.1992
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.12918-17099.28184-16966.72685  -162.75860  -357.26285  -154.53745
  Hartree  2616.31063  2664.44059  2779.23154  -158.97562  -324.87632   -91.22018
  E(xc)   -3994.60875 -3997.40185 -3994.58222     1.47387    -1.39080     1.16001
  Local    2190.01705  2156.66200  1905.76650   332.36656   691.07238   231.50189
  n-local -2679.87341 -2679.87341 -2679.87341     0.00000     0.00000     0.00000
  augment  1407.49433  1407.49433  1407.49433     0.00000     0.00000     0.00000
  Kinetic 10527.94107 10516.87771 10516.10057   -15.22599    -5.95520    12.53674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.47973    -6.71395    -8.22103    -3.11978     1.58723    -0.55899
  in kB      -1.05114    -4.76931    -5.83988    -2.21616     1.12750    -0.39708
  external pressure =       -3.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     14.90 kB
  Total+kin.    18.458      15.342      10.910      -3.199       1.058      -1.847


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.12409817 eV

  energy  without entropy=    -1429.14656408  energy(sigma->0) =    -1429.13158680
 
 d Force = 0.4861933E+00[ 0.346E+00, 0.626E+00]  d Energy = 0.4858602E+00 0.333E-03
 d Force =-0.4869123E+01[-0.709E+01,-0.265E+01]  d Ewald  =-0.4869157E+01 0.343E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0961


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.124098  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.725411 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5317: real time    0.7125
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4627.97       4586.06

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.5778: real time   16.0242


--------------------------------------- Iteration   4087(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0648
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7796: real time    3.7799
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9044: real time    3.9330

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4757745E+00  (-0.4714994E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.8022862 magnetization 

  free energy =  -0.142959983728E+04  energy without entropy=  -0.142961922354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4087(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.0848
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6404: real time    3.6407
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7898: real time    3.8181

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7595400E-02  (-0.8317413E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.7960715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.0073  1.9196  1.9196  1.8158  1.8158  1.3514  1.3514  1.1534  1.1534  1.0111
  1.0111  0.9066  0.7038  0.7038  0.7395  0.7395  0.5773  0.5773  0.4143  0.4143
  0.5006  0.5006  0.1957  0.5066  0.5066  0.2525  0.3606  0.3606  0.3341  0.3341
  0.3320  0.3620  0.3620  0.4367  0.4367  0.4154

  free energy =  -0.142960743268E+04  energy without entropy=  -0.142962703716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4087(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1175: real time    0.2600
    SETDIJ:  cpu time    0.0265: real time    0.0297
     EDDAV:  cpu time    3.5210: real time    3.5213
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7324: real time    3.8820

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4121968E-03  (-0.5532344E-03)
 number of electron     896.0000295 magnetization 
 augmentation part      199.7982866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.0176  1.9285  1.9285  1.8279  1.8279  1.3637  1.3637  1.1076  1.1076  0.8603
  0.8603  0.9475  0.9475  1.0071  0.7337  0.7337  0.5886  0.5886  0.5526  0.5526
  0.4372  0.4372  0.1960  0.4991  0.4991  0.2525  0.3702  0.3702  0.3345  0.3345
  0.3417  0.3417  0.4349  0.4043  0.4043  0.3411  0.3803

  free energy =  -0.142960784488E+04  energy without entropy=  -0.142962741365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4087(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0699
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1918: real time    2.1921
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2622: real time    2.2874

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2771636E-04  (-0.6348441E-04)
 number of electron     896.0000295 magnetization 
 augmentation part      199.7982866 magnetization 

  free energy =  -0.142960787259E+04  energy without entropy=  -0.142962739783E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0636: real time    0.0666
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.26357-17074.07912-16989.28763  -155.95987  -364.60342  -153.07438
  Hartree  2619.19895  2682.57284  2763.60095  -149.94599  -331.18890   -89.33818
  E(xc)   -3994.05833 -3996.84656 -3994.16223     1.56630    -1.39041     1.16459
  Local    2183.95824  2112.16043  1942.84852   316.40422   704.90743   228.24766
  n-local -2678.79689 -2678.79689 -2678.79689     0.00000     0.00000     0.00000
  augment  1407.52490  1407.52490  1407.52490     0.00000     0.00000     0.00000
  Kinetic 10525.54301 10515.11276 10514.41458   -15.26115    -6.10036    12.83147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.52517    -7.98312    -9.48929    -3.19648     1.62435    -0.16884
  in kB      -2.50413    -5.67088    -6.74079    -2.27065     1.15387    -0.11994
  external pressure =       -4.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     13.82 kB
  Total+kin.    16.937      14.784       9.734      -3.075       1.249      -1.565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.60787259 eV

  energy  without entropy=    -1429.62739783  energy(sigma->0) =    -1429.61438101
 
 d Force = 0.4844047E+00[ 0.343E+00, 0.626E+00]  d Energy = 0.4837744E+00 0.630E-03
 d Force =-0.4508312E+01[-0.674E+01,-0.228E+01]  d Ewald  =-0.4508274E+01-0.385E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1434


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.607873  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.209185 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5370: real time    0.6710
    FEWALD:  cpu time    0.0078: real time    0.0084

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4629.23       4585.50

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.6444: real time   16.1524


--------------------------------------- Iteration   4088(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0716
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8105: real time    3.8108
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9392: real time    3.9721

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4638023E+00  (-0.5310817E-02)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7827138 magnetization 

  free energy =  -0.143007164713E+04  energy without entropy=  -0.143008555764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4088(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0665
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6699: real time    3.6702
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0085: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8709

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8227607E-02  (-0.8930331E-02)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7783597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.0526  1.9682  1.9682  1.8212  1.8212  1.4388  1.4388  1.2007  1.2007  1.0809
  1.0809  0.9240  0.9240  0.9935  0.7572  0.7572  0.5949  0.5949  0.6033  0.6033
  0.1957  0.4694  0.4694  0.3911  0.3911  0.2993  0.2993  0.2719  0.4219  0.4219
  0.5013  0.5013  0.3377  0.3377  0.3620  0.3620  0.4382  0.4382  0.4072

  free energy =  -0.143007987474E+04  energy without entropy=  -0.143009371810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4088(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1620
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3785: real time    3.3958
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5096: real time    3.6138

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4079838E-03  (-0.5513282E-03)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7788436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.0965  2.0423  2.0423  1.6253  1.6253  1.4906  1.2680  1.1316  1.1316  0.8691
  0.8691  0.8668  0.8668  0.7237  0.7237  0.5574  0.5574  0.5838  0.5838  0.1862
  0.5440  0.4859  0.4859  0.3844  0.3844  0.4395  0.4395  0.2987  0.2987  0.3515
  0.3515  0.3559  0.3559  0.3987  0.3743

  free energy =  -0.143008028272E+04  energy without entropy=  -0.143009426537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4088(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0677
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3023: real time    2.3026
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3661: real time    2.3978

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5185304E-04  (-0.7718092E-04)
 number of electron     896.0000218 magnetization 
 augmentation part      199.7788436 magnetization 

  free energy =  -0.143008033458E+04  energy without entropy=  -0.143009430404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17089.57788-17049.52543-17011.35427  -149.15131  -371.95240  -151.37654
  Hartree  2622.10033  2700.68123  2748.10427  -140.90469  -337.63931   -87.41370
  E(xc)   -3993.51719 -3996.28995 -3993.76702     1.67232    -1.38048     1.17157
  Local    2178.12794  2068.34173  1979.28870   300.22817   718.94230   224.81429
  n-local -2677.73884 -2677.73884 -2677.73884     0.00000     0.00000     0.00000
  augment  1407.57738  1407.57738  1407.57738     0.00000     0.00000     0.00000
  Kinetic 10523.15616 10513.31266 10512.81210   -15.20584    -6.27590    13.06953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.50358    -9.27270   -10.70917    -3.36135     1.69421     0.26515
  in kB      -3.90951    -6.58694    -7.60735    -2.38777     1.20350     0.18835
  external pressure =       -6.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     12.75 kB
  Total+kin.    15.451      14.195       8.616      -2.979       1.484      -1.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.08033458 eV

  energy  without entropy=    -1430.09430404  energy(sigma->0) =    -1430.08499106
 
 d Force = 0.4732036E+00[ 0.331E+00, 0.616E+00]  d Energy = 0.4724620E+00 0.742E-03
 d Force =-0.4172574E+01[-0.641E+01,-0.193E+01]  d Ewald  =-0.4172519E+01-0.555E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1556


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.080335  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.681647 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5468: real time    0.6838
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4632.75       4581.42

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.5964: real time   16.0951


--------------------------------------- Iteration   4089(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8132: real time    3.8136
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9431: real time    3.9709

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4445428E+00  (-0.5583420E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7630036 magnetization 

  free energy =  -0.143052482556E+04  energy without entropy=  -0.143053043522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4089(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0740
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6721: real time    3.6725
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8106: real time    3.8395

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8468138E-02  (-0.9136023E-02)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7578181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.0858  2.0749  2.0749  1.7227  1.7227  1.6042  1.1974  1.1974  1.2103  0.8372
  0.8372  0.9209  0.9209  0.7785  0.7785  0.6491  0.6491  0.5605  0.5605  0.1846
  0.5801  0.5801  0.3863  0.3863  0.3001  0.3001  0.3435  0.3435  0.4522  0.4522
  0.4452  0.4452  0.3626  0.3626  0.4285  0.3773  0.3773

  free energy =  -0.143053329370E+04  energy without entropy=  -0.143053903119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4089(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0939
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5552: real time    3.5566
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6873: real time    3.7443

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4341452E-03  (-0.5830911E-03)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7589896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.0833  2.0345  2.0345  1.7927  1.7927  1.6174  1.2215  1.2215  1.1548  0.8296
  0.8296  0.9559  0.9559  0.7762  0.7762  0.7289  0.7289  0.5624  0.5624  0.1943
  0.5886  0.4055  0.4055  0.4504  0.4504  0.4946  0.4946  0.2820  0.2820  0.3683
  0.3683  0.4205  0.4205  0.3611  0.3611  0.4217  0.3744  0.3744

  free energy =  -0.143053372784E+04  energy without entropy=  -0.143053967843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4089(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1286
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2314: real time    2.2316
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2950: real time    2.3873

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.5006999E-04  (-0.6853223E-04)
 number of electron     896.0000261 magnetization 
 augmentation part      199.7589896 magnetization 

  free energy =  -0.143053377791E+04  energy without entropy=  -0.143053972983E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.02288-17025.83602-17032.74964  -142.42758  -379.29883  -149.52022
  Hartree  2624.71265  2718.03042  2732.77687  -131.70395  -344.00519   -85.59974
  E(xc)   -3992.99289 -3995.74763 -3993.39889     1.79040    -1.36462     1.17858
  Local    2172.68041  2026.07384  2014.85417   283.74989   732.88489   221.40398
  n-local -2676.72231 -2676.72231 -2676.72231     0.00000     0.00000     0.00000
  augment  1407.63531  1407.63531  1407.63531     0.00000     0.00000     0.00000
  Kinetic 10520.85648 10511.60351 10511.31971   -15.06266    -6.48494    13.24668
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.48470   -10.59434   -11.91626    -3.65390     1.73131     0.70929
  in kB      -5.31681    -7.52578    -8.46481    -2.59558     1.22985     0.50385
  external pressure =       -7.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     11.68 kB
  Total+kin.    13.951      13.561       7.534      -2.942       1.711      -0.959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.53377791 eV

  energy  without entropy=    -1430.53972983  energy(sigma->0) =    -1430.53576189
 
 d Force = 0.4538857E+00[ 0.311E+00, 0.597E+00]  d Energy = 0.4534433E+00 0.442E-03
 d Force =-0.3849304E+01[-0.610E+01,-0.160E+01]  d Ewald  =-0.3849202E+01-0.102E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1249


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.533778  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.135090 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5340: real time    0.6358
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4631.48       4579.31

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.7015: real time   16.1443


--------------------------------------- Iteration   4090(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1026
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8119: real time    3.8122
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9395: real time    4.0038

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4179638E+00  (-0.6776884E-02)
 number of electron     896.0000333 magnetization 
 augmentation part      199.7427149 magnetization 

  free energy =  -0.143095169163E+04  energy without entropy=  -0.143094779325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4090(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0719
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6928: real time    3.6932
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8219: real time    3.8584

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9277099E-02  (-0.9950112E-02)
 number of electron     896.0000333 magnetization 
 augmentation part      199.7393423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.1946  2.0246  2.0246  1.9416  1.6201  1.6201  0.9917  0.9917  1.0794  0.9245
  0.9245  0.9067  0.9067  0.6613  0.6613  0.6940  0.5770  0.5770  0.5792  0.5792
  0.4048  0.4048  0.4969  0.4969  0.2741  0.2741  0.3379  0.3379  0.3919  0.3919
  0.3130  0.3130  0.4399  0.3930  0.3620

  free energy =  -0.143096096873E+04  energy without entropy=  -0.143095705831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4090(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0829
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4051: real time    3.4054
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5483: real time    3.5821

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5034944E-03  (-0.6246487E-03)
 number of electron     896.0000333 magnetization 
 augmentation part      199.7391282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1782  2.0360  2.0360  1.9564  1.6192  1.6192  1.0190  1.0190  1.0673  0.9373
  0.9373  0.8864  0.8864  0.7372  0.7372  0.7097  0.6069  0.6069  0.5450  0.5450
  0.3993  0.3993  0.4966  0.4966  0.2717  0.2717  0.3682  0.3682  0.4331  0.4331
  0.3544  0.3544  0.3113  0.3286  0.3604  0.3984

  free energy =  -0.143096147222E+04  energy without entropy=  -0.143095759272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4090(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0871
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3083: real time    2.3085
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3700: real time    2.4236

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4528379E-04  (-0.7787931E-04)
 number of electron     896.0000333 magnetization 
 augmentation part      199.7391282 magnetization 

  free energy =  -0.143096151751E+04  energy without entropy=  -0.143095765500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0422: real time    0.0422
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.55769-17003.20720-17053.31822  -135.87644  -386.63421  -147.59127
  Hartree  2627.65975  2734.44399  2717.91266  -122.81354  -350.40073   -84.00170
  E(xc)   -3992.49273 -3995.21696 -3993.06186     1.91600    -1.34103     1.18267
  Local    2167.02003  1985.85762  2049.14646   267.53356   746.89419   218.19529
  n-local -2675.74226 -2675.74226 -2675.74226     0.00000     0.00000     0.00000
  augment  1407.70465  1407.70465  1407.70465     0.00000     0.00000     0.00000
  Kinetic 10518.64743 10509.93832 10509.91339   -14.82398    -6.72473    13.40610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.39230   -11.85332   -13.07667    -4.06440     1.79349     1.19108
  in kB      -6.67190    -8.42010    -9.28912    -2.88718     1.27402     0.84610
  external pressure =       -8.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     10.65 kB
  Total+kin.    12.491      12.944       6.519      -2.961       1.965      -0.634


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.96151751 eV

  energy  without entropy=    -1430.95765500  energy(sigma->0) =    -1430.96023001
 
 d Force = 0.4282646E+00[ 0.285E+00, 0.572E+00]  d Energy = 0.4277396E+00 0.525E-03
 d Force =-0.3525566E+01[-0.578E+01,-0.128E+01]  d Ewald  =-0.3525446E+01-0.121E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1198


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.961518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.562830 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5358: real time    0.5918
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4633.88       4577.20

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.6537: real time   15.9953


--------------------------------------- Iteration   4091(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0660
    SETDIJ:  cpu time    0.0246: real time    0.0260
     EDDAV:  cpu time    3.8198: real time    3.8202
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9471: real time    3.9762

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3864104E+00  (-0.8731151E-02)
 number of electron     896.0000316 magnetization 
 augmentation part      199.7256598 magnetization 

  free energy =  -0.143134788266E+04  energy without entropy=  -0.143133371134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4091(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0998
    SETDIJ:  cpu time    0.0252: real time    0.0261
     EDDAV:  cpu time    3.6374: real time    3.6377
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8318

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1040976E-01  (-0.1104105E-01)
 number of electron     896.0000316 magnetization 
 augmentation part      199.7242357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1521  2.0800  2.0800  2.0060  1.6241  1.6241  1.1235  1.1235  1.0698  0.9638
  0.9638  0.8085  0.8085  0.8440  0.8440  0.6855  0.6855  0.5600  0.5600  0.5463
  0.5463  0.5389  0.4845  0.4845  0.3959  0.3959  0.2587  0.2587  0.3624  0.3624
  0.3789  0.3789  0.2909  0.4434  0.3942  0.3155  0.3602  0.3374

  free energy =  -0.143135829241E+04  energy without entropy=  -0.143134442367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4091(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0715
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4917: real time    3.4921
       DOS:  cpu time    0.0019: real time    1.6974
    CHARGE:  cpu time    0.0590: real time    0.0613
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6218: real time    5.3560

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5513967E-03  (-0.6744058E-03)
 number of electron     896.0000316 magnetization 
 augmentation part      199.7226152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1850  2.0917  2.0917  2.0020  1.6455  1.6455  1.1678  1.1678  1.0454  1.0454
  0.9209  0.9209  0.8179  0.8179  0.7398  0.7398  0.7573  0.5883  0.5883  0.5029
  0.5029  0.5577  0.5402  0.5402  0.3918  0.3918  0.2520  0.2520  0.3998  0.3998
  0.3542  0.3542  0.3006  0.3006  0.4150  0.3880  0.3471  0.3471  0.3356

  free energy =  -0.143135884381E+04  energy without entropy=  -0.143134489444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4091(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.1683
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2959: real time    2.2962
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3675: real time    2.4931

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.6092950E-04  (-0.8173767E-04)
 number of electron     896.0000316 magnetization 
 augmentation part      199.7226152 magnetization 

  free energy =  -0.143135890474E+04  energy without entropy=  -0.143134491997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5533: real time    0.5536
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.15209-16981.81385-17072.92580  -129.57667  -393.95244  -145.68352
  Hartree  2630.60957  2750.33291  2702.95689  -113.87465  -356.68514   -82.61879
  E(xc)   -3992.02327 -3994.70361 -3992.75393     2.04953    -1.31006     1.18193
  Local    2161.46464  1947.41521  2082.62246   251.30557   760.79316   215.26558
  n-local -2674.81171 -2674.81171 -2674.81171     0.00000     0.00000     0.00000
  augment  1407.78415  1407.78415  1407.78415     0.00000     0.00000     0.00000
  Kinetic 10516.58331 10508.37433 10508.58139   -14.50914    -7.00265    13.57272
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.17688   -13.05405   -14.17803    -4.60535     1.84286     1.71792
  in kB      -7.93959    -9.27305   -10.07148    -3.27145     1.30909     1.22034
  external pressure =       -9.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      9.68 kB
  Total+kin.    11.110      12.338       5.582      -3.048       2.213      -0.280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.35890474 eV

  energy  without entropy=    -1431.34491997  energy(sigma->0) =    -1431.35424315
 
 d Force = 0.3979835E+00[ 0.255E+00, 0.541E+00]  d Energy = 0.3973872E+00 0.596E-03
 d Force =-0.3191503E+01[-0.544E+01,-0.939E+00]  d Ewald  =-0.3191380E+01-0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1368


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.358905  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.960217 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5369: real time    0.6440
    FEWALD:  cpu time    0.0087: real time    0.0099

 real space projection operators:
  total allocation   :      36845.02 KBytes
  max/ min on nodes  :       4631.20       4578.33

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6628: real time   17.8408


--------------------------------------- Iteration   4092(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1015
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8545: real time    3.8548
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9818: real time    4.0460

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3532751E+00  (-0.8979124E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7100716 magnetization 

  free energy =  -0.143171211890E+04  energy without entropy=  -0.143168838443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4092(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0763
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6578: real time    3.6582
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8279

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1026317E-01  (-0.1092684E-01)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7060810 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.2163  2.2163  1.9506  1.9506  1.7998  1.1999  1.1999  1.2069  1.0249  1.0249
  0.8951  0.8951  0.8845  0.7221  0.7221  0.6691  0.5366  0.5366  0.5277  0.5277
  0.4149  0.4149  0.2743  0.2743  0.3309  0.3309  0.4470  0.4470  0.2991  0.2991
  0.3693  0.3693  0.4533  0.3984  0.3984  0.3566

  free energy =  -0.143172238207E+04  energy without entropy=  -0.143169896889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4092(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0717
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4634: real time    3.4638
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6031: real time    3.6291

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5299335E-03  (-0.6649447E-03)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7070555 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2136  2.2136  1.9493  1.9493  1.8008  1.3158  1.2032  1.2032  0.9405  0.9405
  1.0030  1.0030  0.8949  0.7113  0.7113  0.5427  0.5427  0.6750  0.5500  0.5178
  0.5178  0.4294  0.4294  0.2683  0.2683  0.3184  0.3184  0.3214  0.3214  0.4488
  0.4488  0.3244  0.3244  0.4183  0.4183  0.4157  0.3568

  free energy =  -0.143172291200E+04  energy without entropy=  -0.143169956259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4092(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.1895
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2898: real time    2.2900
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3638: real time    2.5087

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5671533E-04  (-0.8374092E-04)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7070555 magnetization 

  free energy =  -0.143172296872E+04  energy without entropy=  -0.143169963224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.78741-16961.80528-17091.46250  -123.59412  -401.24705  -143.89907
  Hartree  2633.67411  2765.15704  2688.66754  -105.32475  -362.83831   -81.57221
  E(xc)   -3991.58127 -3994.21337 -3992.47465     2.18514    -1.27624     1.17608
  Local    2155.90285  1911.46995  2114.49761   235.60616   774.55615   212.81853
  n-local -2673.94756 -2673.94756 -2673.94756     0.00000     0.00000     0.00000
  augment  1407.87393  1407.87393  1407.87393     0.00000     0.00000     0.00000
  Kinetic 10514.64483 10506.95986 10507.30783   -14.11037    -7.29109    13.76770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.85200   -14.13689   -15.16928    -5.23794     1.90346     2.29105
  in kB      -9.12952   -10.04226   -10.77562    -3.72081     1.35214     1.62746
  external pressure =       -9.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      8.78 kB
  Total+kin.     9.798      11.782       4.764      -3.182       2.468       0.106


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.72296872 eV

  energy  without entropy=    -1431.69963224  energy(sigma->0) =    -1431.71518989
 
 d Force = 0.3645602E+00[ 0.222E+00, 0.507E+00]  d Energy = 0.3640640E+00 0.496E-03
 d Force =-0.2836743E+01[-0.509E+01,-0.585E+00]  d Ewald  =-0.2836629E+01-0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.722969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.324281 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5472: real time    0.6180
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4633.17       4575.94

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.7260: real time   18.6163


--------------------------------------- Iteration   4093(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.1191
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.8308: real time    3.8311
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    3.9794: real time    4.0440

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3203527E+00  (-0.7009444E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6951725 magnetization 

  free energy =  -0.143204326469E+04  energy without entropy=  -0.143201272311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4093(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.1099
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6733: real time    3.6736
       DOS:  cpu time    0.0019: real time    0.0078
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8033: real time    3.8842

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8517986E-02  (-0.9212082E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6911302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2107  2.2107  1.9479  1.9479  1.7308  1.3317  1.2162  1.2162  1.2328  0.9746
  0.9746  0.9590  0.6956  0.6956  0.7340  0.7340  0.7299  0.7299  0.5771  0.5771
  0.5205  0.5205  0.4248  0.4248  0.2922  0.2922  0.4732  0.4169  0.4169  0.3436
  0.3436  0.4137  0.4137  0.2778  0.3077  0.3077  0.3281  0.3448  0.3448

  free energy =  -0.143205178267E+04  energy without entropy=  -0.143202095454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4093(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.4664
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4787: real time    3.4830
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6560: real time    4.0439

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4551478E-03  (-0.5692836E-03)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6913012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.1340  2.1340  2.1939  1.6427  1.6427  1.0844  1.0844  1.0990  1.0990  1.0485
  0.9118  0.9118  0.7723  0.7723  0.6121  0.6121  0.5113  0.5113  0.5290  0.4474
  0.4474  0.3755  0.3755  0.2781  0.3228  0.3228  0.3427  0.3427  0.4517  0.3210
  0.3691  0.3691  0.3857  0.3857  0.3995

  free energy =  -0.143205223782E+04  energy without entropy=  -0.143202165594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4093(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3042: real time    2.3044
       DOS:  cpu time    0.0020: real time    2.6478
    --------------------------------------------
      LOOP:  cpu time    2.3682: real time    5.0703

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4775655E-04  (-0.6632039E-04)
 number of electron     896.0000059 magnetization 
 augmentation part      199.6913012 magnetization 

  free energy =  -0.143205228558E+04  energy without entropy=  -0.143202162469E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0644: real time    0.0656
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.45507-16943.30527-17108.84247  -117.98099  -408.51039  -142.34664
  Hartree  2636.84572  2779.19992  2674.70761   -97.18173  -368.85336   -80.87927
  E(xc)   -3991.17389 -3993.74609 -3992.22259     2.31850    -1.23604     1.16740
  Local    2150.29857  1877.84240  2144.94866   220.52964   788.17585   210.97291
  n-local -2673.16525 -2673.16525 -2673.16525     0.00000     0.00000     0.00000
  augment  1407.96631  1407.96631  1407.96631     0.00000     0.00000     0.00000
  Kinetic 10512.87756 10505.70209 10506.07557   -13.64299    -7.59289    14.00049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.43753   -15.13736   -16.16362    -5.95757     1.98318     2.91489
  in kB     -10.25582   -10.75295   -11.48196    -4.23201     1.40877     2.07062
  external pressure =      -10.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      7.93 kB
  Total+kin.     8.542      11.249       3.984      -3.363       2.731       0.530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.05228558 eV

  energy  without entropy=    -1432.02162469  energy(sigma->0) =    -1432.04206528
 
 d Force = 0.3297388E+00[ 0.188E+00, 0.471E+00]  d Energy = 0.3293169E+00 0.422E-03
 d Force =-0.2452562E+01[-0.470E+01,-0.203E+00]  d Ewald  =-0.2452474E+01-0.875E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1455


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0088

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.052286  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.653598 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5452: real time    0.7245
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4632.47       4574.81

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7837: real time   19.3283


--------------------------------------- Iteration   4094(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0744
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.8346: real time    3.8350
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9663: real time    3.9998

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2859058E+00  (-0.6779757E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6815378 magnetization 

  free energy =  -0.143233814358E+04  energy without entropy=  -0.143230291229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4094(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0951
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6525: real time    3.6529
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7839: real time    3.8420

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8307998E-02  (-0.8948095E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6796048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1662  2.1077  2.1077  1.7552  1.7552  1.2878  1.2878  1.1190  1.1190  0.9230
  0.9230  0.9338  0.8124  0.8124  0.6004  0.6004  0.6170  0.5577  0.5577  0.4495
  0.4495  0.2984  0.2984  0.4758  0.4758  0.3896  0.3896  0.3300  0.3300  0.3141
  0.3740  0.3740  0.4108  0.4108  0.3720  0.3720  0.3559

  free energy =  -0.143234645158E+04  energy without entropy=  -0.143231124899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4094(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5051: real time    3.5054
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6353: real time    3.6718

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4525741E-03  (-0.5430547E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6786347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1712  2.1146  2.1146  1.7286  1.7286  1.2981  1.2981  1.1144  1.1144  1.0856
  0.9105  0.9105  0.8019  0.8019  0.6234  0.6234  0.6144  0.5589  0.5589  0.5104
  0.5104  0.3018  0.3018  0.4314  0.4314  0.4882  0.3896  0.3896  0.2852  0.3329
  0.3329  0.4120  0.4120  0.3295  0.3773  0.3773  0.3724  0.3724

  free energy =  -0.143234690415E+04  energy without entropy=  -0.143231181236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4094(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0726
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.1520: real time    2.1522
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2170: real time    2.2532

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.5091203E-04  (-0.6112425E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.6786347 magnetization 

  free energy =  -0.143234695507E+04  energy without entropy=  -0.143231185627E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.15880-16926.40984-17125.00471  -112.77448  -415.73324  -141.13928
  Hartree  2640.01699  2791.99920  2661.21889   -89.39719  -374.52205   -80.53068
  E(xc)   -3990.79837 -3993.30238 -3991.99705     2.44762    -1.19561     1.15354
  Local    2144.80068  1847.10255  2173.79848   206.08933   801.39065   209.81500
  n-local -2672.41892 -2672.41892 -2672.41892     0.00000     0.00000     0.00000
  augment  1408.06884  1408.06884  1408.06884     0.00000     0.00000     0.00000
  Kinetic 10511.24154 10504.58744 10504.86937   -13.10984    -7.87458    14.26934
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.87953   -16.00459   -17.09658    -6.74458     2.06516     3.56793
  in kB     -11.28015   -11.36899   -12.14470    -4.79107     1.46700     2.53451
  external pressure =      -11.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      7.15 kB
  Total+kin.     7.384      10.771       3.292      -3.583       2.987       0.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.34695507 eV

  energy  without entropy=    -1432.31185627  energy(sigma->0) =    -1432.33525547
 
 d Force = 0.2949957E+00[ 0.155E+00, 0.435E+00]  d Energy = 0.2946695E+00 0.326E-03
 d Force =-0.2029420E+01[-0.428E+01, 0.217E+00]  d Ewald  =-0.2029375E+01-0.453E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1257


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.346955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.948268 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5413: real time    0.6140
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4633.45       4573.83

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5876: real time   15.9429


--------------------------------------- Iteration   4095(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0896
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8052: real time    3.8055
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9389: real time    3.9852

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2508548E+00  (-0.7944807E-02)
 number of electron     896.0000191 magnetization 
 augmentation part      199.6698192 magnetization 

  free energy =  -0.143259775897E+04  energy without entropy=  -0.143256071523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4095(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.2934
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6795: real time    3.6799
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8086: real time    4.0680

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9827424E-02  (-0.1045141E-01)
 number of electron     896.0000190 magnetization 
 augmentation part      199.6650490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.2067  2.2067  1.8446  1.8446  1.5433  1.5433  1.0735  1.0735  0.9467  0.9467
  0.7575  0.7575  0.8287  0.5108  0.5108  0.6277  0.6277  0.6199  0.6199  0.4392
  0.4392  0.3033  0.3033  0.5078  0.3707  0.3707  0.3195  0.3195  0.3250  0.3250
  0.4560  0.3844  0.3844  0.3701  0.4225

  free energy =  -0.143260758640E+04  energy without entropy=  -0.143257048647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4095(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0738
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.5469: real time    3.5472
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6889: real time    3.7154

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5286554E-03  (-0.6216388E-03)
 number of electron     896.0000190 magnetization 
 augmentation part      199.6661849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.2018  2.2018  1.8391  1.8391  1.5525  1.5525  1.0875  1.0875  0.9451  0.9451
  0.8536  0.7851  0.7851  0.7105  0.7105  0.5909  0.5909  0.2939  0.2939  0.4345
  0.4345  0.4862  0.4862  0.5164  0.4879  0.4879  0.3097  0.3097  0.3689  0.3689
  0.4124  0.4124  0.3209  0.3324  0.4002  0.3730

  free energy =  -0.143260811505E+04  energy without entropy=  -0.143257105468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4095(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1033
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3214: real time    2.3216
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3854: real time    2.4524

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4712554E-04  (-0.7477228E-04)
 number of electron     896.0000190 magnetization 
 augmentation part      199.6661849 magnetization 

  free energy =  -0.143260816218E+04  energy without entropy=  -0.143257107021E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0646: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.91400-16911.18838-17139.91065  -107.99776  -422.90158  -140.39277
  Hartree  2642.99461  2804.15259  2648.06949   -82.28795  -379.93656   -80.72357
  E(xc)   -3990.46344 -3992.88765 -3991.80456     2.56764    -1.15581     1.13633
  Local    2139.60712  1818.72479  2201.12763   192.68507   814.28137   209.61820
  n-local -2671.71009 -2671.71009 -2671.71009     0.00000     0.00000     0.00000
  augment  1408.16114  1408.16114  1408.16114     0.00000     0.00000     0.00000
  Kinetic 10509.73247 10503.60620 10503.66977   -12.52257    -8.13372    14.56382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.22366   -16.77287   -18.02875    -7.55558     2.15369     4.20201
  in kB     -12.23497   -11.91475   -12.80687    -5.36717     1.52989     2.98493
  external pressure =      -12.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      6.42 kB
  Total+kin.     6.291      10.325       2.644      -3.817       3.236       1.414


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.60816218 eV

  energy  without entropy=    -1432.57107021  energy(sigma->0) =    -1432.59579819
 
 d Force = 0.2615465E+00[ 0.123E+00, 0.400E+00]  d Energy = 0.2612071E+00 0.339E-03
 d Force =-0.1560182E+01[-0.380E+01, 0.680E+00]  d Ewald  =-0.1560179E+01-0.236E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1211


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.608162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.209475 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5312: real time    0.5979
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4635.28       4571.86

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7757: real time   16.4403


--------------------------------------- Iteration   4096(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0879
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8144: real time    3.8146
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9440: real time    3.9927

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2204986E+00  (-0.6371121E-02)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6564772 magnetization 

  free energy =  -0.143282861369E+04  energy without entropy=  -0.143279163568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4096(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0713
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    3.6847: real time    3.6851
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8241: real time    3.8517

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9040512E-02  (-0.9675591E-02)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6535252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.2039  2.2039  1.8139  1.8139  1.5686  1.5686  1.1437  1.1437  1.0646  1.0646
  1.0025  0.8024  0.8024  0.8496  0.8496  0.6449  0.6449  0.4902  0.4902  0.2827
  0.2827  0.5461  0.4718  0.4718  0.4289  0.4289  0.4640  0.4640  0.3558  0.3558
  0.3031  0.3031  0.3900  0.3900  0.3659  0.3659  0.3569  0.3695

  free energy =  -0.143283765421E+04  energy without entropy=  -0.143280073477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4096(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4064: real time    3.4067
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5449: real time    3.5712

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4253625E-03  (-0.5220486E-03)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6536682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.2087  2.2087  1.8801  1.6481  1.5727  1.5727  1.2532  1.2532  1.0946  1.0946
  1.0939  0.8767  0.8767  0.8133  0.8133  0.6446  0.6446  0.4858  0.4858  0.6117
  0.5007  0.5007  0.3960  0.3960  0.2926  0.2926  0.4741  0.4741  0.2963  0.2963
  0.3545  0.3545  0.3594  0.3594  0.3920  0.3920  0.4005  0.4005  0.3600

  free energy =  -0.143283807957E+04  energy without entropy=  -0.143280107724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4096(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0887
    SETDIJ:  cpu time    0.0248: real time    0.0264
     EDDAV:  cpu time    2.2127: real time    2.2129
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2748: real time    2.3285

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3634555E-04  (-0.5826103E-04)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6536682 magnetization 

  free energy =  -0.143283811592E+04  energy without entropy=  -0.143280111523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.74565-16897.68037-17153.54610  -103.66006  -429.99831  -140.22286
  Hartree  2645.92950  2814.99088  2636.02463   -75.68485  -385.18859   -81.42813
  E(xc)   -3990.16635 -3992.49658 -3991.64590     2.67372    -1.11687     1.12196
  Local    2134.55039  1793.42006  2226.09495   180.17845   826.93168   210.49652
  n-local -2671.03732 -2671.03732 -2671.03732     0.00000     0.00000     0.00000
  augment  1408.24010  1408.24010  1408.24010     0.00000     0.00000     0.00000
  Kinetic 10508.34008 10502.73663 10502.48930   -11.86798    -8.35293    14.86829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.52073   -17.45807   -19.01183    -8.36073     2.27498     4.83578
  in kB     -13.15635   -12.40148   -13.50521    -5.93911     1.61605     3.43514
  external pressure =      -13.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.71 kB
  Total+kin.     5.228       9.898       2.003      -4.049       3.495       1.856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.83811592 eV

  energy  without entropy=    -1432.80111523  energy(sigma->0) =    -1432.82578235
 
 d Force = 0.2304013E+00[ 0.932E-01, 0.368E+00]  d Energy = 0.2299537E+00 0.448E-03
 d Force =-0.1040887E+01[-0.327E+01, 0.119E+01]  d Ewald  =-0.1040920E+01 0.322E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1205


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.838116  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.439428 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5236: real time    0.5933
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4639.22       4570.88

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5379: real time   15.8638


--------------------------------------- Iteration   4097(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7917: real time    3.7920
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9189: real time    3.9506

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1931705E+00  (-0.5025611E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6459330 magnetization 

  free energy =  -0.143303125012E+04  energy without entropy=  -0.143299495631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4097(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0731
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.6857: real time    3.6873
       DOS:  cpu time    0.0018: real time    0.0037
    CHARGE:  cpu time    0.0591: real time    0.0599
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8149: real time    3.8574

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8157598E-02  (-0.8779078E-02)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6433998 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.1839  2.1839  2.1677  1.4719  1.4428  1.4428  1.2239  1.2239  1.0445  1.0445
  0.8042  0.7126  0.7126  0.6060  0.6060  0.6703  0.6382  0.6382  0.5215  0.5215
  0.2787  0.2787  0.3853  0.3853  0.2640  0.4751  0.4751  0.3686  0.3686  0.4041
  0.4041  0.3553  0.3553  0.3625  0.3662  0.3662

  free energy =  -0.143303940772E+04  energy without entropy=  -0.143300353414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4097(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0859
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    3.3244: real time    3.3247
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4550: real time    3.5028

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3562634E-03  (-0.5213313E-03)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6435980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1727  2.1681  2.1681  1.4873  1.4400  1.4400  1.2316  1.2316  1.0601  1.0601
  0.7635  0.7635  0.8031  0.6992  0.6992  0.5711  0.5711  0.6588  0.5825  0.5825
  0.4185  0.4185  0.2286  0.3383  0.3383  0.2745  0.2745  0.3829  0.3829  0.4609
  0.4609  0.3561  0.3561  0.4056  0.4056  0.3799  0.3799

  free energy =  -0.143303976398E+04  energy without entropy=  -0.143300378934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4097(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2682: real time    2.2684
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3308: real time    2.3656

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3151101E-04  (-0.6404354E-04)
 number of electron     896.0000363 magnetization 
 augmentation part      199.6435980 magnetization 

  free energy =  -0.143303979549E+04  energy without entropy=  -0.143300389443E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.68503-16885.90144-17165.91603   -99.75867  -437.00161  -140.74144
  Hartree  2649.45298  2824.20807  2624.03963   -69.90034  -390.11775   -82.61322
  E(xc)   -3989.90028 -3992.12882 -3991.51671     2.76479    -1.08222     1.11339
  Local    2129.04479  1771.53683  2249.82843   168.95500   839.12229   212.52944
  n-local -2670.35585 -2670.35585 -2670.35585     0.00000     0.00000     0.00000
  augment  1408.31307  1408.31307  1408.31307     0.00000     0.00000     0.00000
  Kinetic 10507.05400 10502.01301 10501.32410   -11.16512    -8.50489    15.16664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.70779   -17.94660   -19.91483    -9.10433     2.41582     5.45480
  in kB     -13.99959   -12.74852   -14.14666    -6.46733     1.71610     3.87486
  external pressure =      -13.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      5.09 kB
  Total+kin.     4.243       9.572       1.461      -4.247       3.756       2.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.03979549 eV

  energy  without entropy=    -1433.00389443  energy(sigma->0) =    -1433.02782847
 
 d Force = 0.2022813E+00[ 0.666E-01, 0.338E+00]  d Energy = 0.2016796E+00 0.602E-03
 d Force =-0.4697203E+00[-0.270E+01, 0.176E+01]  d Ewald  =-0.4697767E+00 0.564E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.039795  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.641108 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5398: real time    0.6242
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4638.38       4571.44

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4857: real time   15.8298


--------------------------------------- Iteration   4098(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0953
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.8084: real time    3.8088
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9330: real time    3.9930

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1673429E+00  (-0.5493467E-02)
 number of electron     896.0000272 magnetization 
 augmentation part      199.6363268 magnetization 

  free energy =  -0.143320710689E+04  energy without entropy=  -0.143317263595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4098(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0672
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6770: real time    3.6774
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8078: real time    3.8391

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9178871E-02  (-0.9865483E-02)
 number of electron     896.0000272 magnetization 
 augmentation part      199.6331316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.1650  2.1650  2.1446  1.4659  1.4659  1.3856  1.2079  1.2079  1.1192  1.1192
  0.9586  0.9586  0.8595  0.7352  0.7352  0.5813  0.5813  0.6062  0.6062  0.5365
  0.5365  0.2348  0.2684  0.2684  0.3848  0.3848  0.5265  0.5265  0.3738  0.3738
  0.4578  0.4578  0.3495  0.3495  0.4074  0.4074  0.3722  0.3722  0.3868

  free energy =  -0.143321628576E+04  energy without entropy=  -0.143318175922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4098(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0731
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4956: real time    3.4959
       DOS:  cpu time    0.0020: real time    0.0054
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6263: real time    3.6672

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4520598E-03  (-0.5829172E-03)
 number of electron     896.0000272 magnetization 
 augmentation part      199.6349380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.0316  2.0316  1.8792  1.5782  1.5782  1.1734  1.1734  1.0965  1.0965  0.9196
  0.9196  0.8270  0.6430  0.6430  0.6610  0.6610  0.5058  0.5058  0.5385  0.5385
  0.4373  0.4373  0.4651  0.4651  0.2321  0.4652  0.3684  0.3684  0.3914  0.3914
  0.2936  0.2936  0.3846  0.3260  0.3260

  free energy =  -0.143321673782E+04  energy without entropy=  -0.143318202449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4098(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2686: real time    2.2689
       DOS:  cpu time    0.0021: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.3360: real time    2.3710

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5019085E-04  (-0.6472953E-04)
 number of electron     896.0000272 magnetization 
 augmentation part      199.6349380 magnetization 

  free energy =  -0.143321678801E+04  energy without entropy=  -0.143318215346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.77049-16875.84097-17177.04461   -96.27840  -443.88493  -142.05235
  Hartree  2652.31384  2832.60518  2613.05111   -64.90425  -394.69487   -84.46074
  E(xc)   -3989.65061 -3991.77317 -3991.40438     2.83544    -1.05166     1.11148
  Local    2124.50259  1752.29305  2271.39370   159.01266   850.80329   216.02590
  n-local -2669.73035 -2669.73035 -2669.73035     0.00000     0.00000     0.00000
  augment  1408.41227  1408.41227  1408.41227     0.00000     0.00000     0.00000
  Kinetic 10505.88157 10501.45512 10500.20575   -10.41164    -8.59170    15.43411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.67266   -18.21034   -20.74799    -9.74619     2.58013     6.05839
  in kB     -14.68499   -12.93587   -14.73850    -6.92329     1.83281     4.30362
  external pressure =      -14.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      4.60 kB
  Total+kin.     3.416       9.368       1.010      -4.387       4.022       2.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.21678801 eV

  energy  without entropy=    -1433.18215346  energy(sigma->0) =    -1433.20524316
 
 d Force = 0.1778021E+00[ 0.439E-01, 0.312E+00]  d Energy = 0.1769925E+00 0.810E-03
 d Force = 0.1537620E+00[-0.206E+01, 0.237E+01]  d Ewald  = 0.1536819E+00 0.802E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1325


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.216788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.818101 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5279: real time    0.6484
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4637.81       4571.30

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6527: real time   16.1246


--------------------------------------- Iteration   4099(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0746
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7510: real time    3.7536
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8772: real time    3.9186

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1485955E+00  (-0.4424662E-02)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6316867 magnetization 

  free energy =  -0.143336533328E+04  energy without entropy=  -0.143333145357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4099(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0598: real time    0.0996
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6542: real time    3.6546
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8060: real time    3.8459

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8009295E-02  (-0.8625904E-02)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6279682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.0726  2.0726  1.9533  1.6180  1.4558  1.4558  1.2449  1.1269  1.1269  0.8748
  0.8748  0.9094  0.7671  0.7671  0.6626  0.6626  0.6540  0.5323  0.5323  0.4499
  0.4499  0.2412  0.5393  0.4681  0.4681  0.3763  0.3763  0.2943  0.2943  0.3289
  0.3289  0.4598  0.3943  0.3943  0.4318  0.4318  0.3999

  free energy =  -0.143337334257E+04  energy without entropy=  -0.143333943102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4099(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0813
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4234: real time    3.4238
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5651: real time    3.5998

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4014072E-03  (-0.5077349E-03)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6283629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1137  2.1137  1.9363  1.6231  1.4914  1.4914  1.1308  1.1308  1.0222  0.7836
  0.7836  0.9306  0.8608  0.8608  0.7507  0.6614  0.6614  0.5252  0.5252  0.4810
  0.4810  0.5549  0.5549  0.2361  0.4641  0.4641  0.3601  0.3601  0.2955  0.2955
  0.4093  0.4093  0.3322  0.3322  0.3968  0.3968  0.4208  0.4084

  free energy =  -0.143337374398E+04  energy without entropy=  -0.143333999760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4099(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2506: real time    2.2508
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3137: real time    2.3459

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4106152E-04  (-0.5946136E-04)
 number of electron     896.0000100 magnetization 
 augmentation part      199.6283629 magnetization 

  free energy =  -0.143337378504E+04  energy without entropy=  -0.143333994164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.04826-16867.46348-17186.97124   -93.19555  -450.61637  -144.24741
  Hartree  2654.79483  2839.98974  2602.55863   -60.57311  -398.96930   -87.03352
  E(xc)   -3989.42237 -3991.43300 -3991.31217     2.88183    -1.02431     1.11972
  Local    2120.61980  1735.79059  2291.28384   150.21894   861.97783   221.12567
  n-local -2669.13289 -2669.13289 -2669.13289     0.00000     0.00000     0.00000
  augment  1408.53173  1408.53173  1408.53173     0.00000     0.00000     0.00000
  Kinetic 10504.78728 10501.03128 10499.11333    -9.60871    -8.61019    15.67343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.50136   -18.31750   -21.56025   -10.27660     2.75767     6.63789
  in kB     -15.27366   -13.01199   -15.31550    -7.30007     1.95893     4.71528
  external pressure =      -14.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.18 kB
  Total+kin.     2.687       9.238       0.610      -4.470       4.285       3.144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.37378504 eV

  energy  without entropy=    -1433.33994164  energy(sigma->0) =    -1433.36250391
 
 d Force = 0.1576150E+00[ 0.256E-01, 0.290E+00]  d Energy = 0.1569970E+00 0.618E-03
 d Force = 0.8271043E+00[-0.138E+01, 0.304E+01]  d Ewald  = 0.8270273E+00 0.770E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.373785  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.975098 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5287: real time    0.6751
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4636.83       4567.50

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5279: real time   15.9895


--------------------------------------- Iteration   4100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0879
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7949: real time    3.7952
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9220: real time    3.9729

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1332105E+00  (-0.4796549E-02)
 number of electron     895.9999948 magnetization 
 augmentation part      199.6250024 magnetization 

  free energy =  -0.143350695446E+04  energy without entropy=  -0.143347299846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0720
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6766: real time    3.6769
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8198: real time    3.8424

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8456265E-02  (-0.9086313E-02)
 number of electron     895.9999947 magnetization 
 augmentation part      199.6204299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.1256  2.1256  1.7715  1.6768  1.6151  1.6151  1.0362  1.0362  0.7824  0.7824
  0.8925  0.8925  0.7415  0.7415  0.5780  0.5780  0.6149  0.6149  0.5250  0.5250
  0.3972  0.3972  0.2525  0.2525  0.4513  0.4513  0.4061  0.4061  0.3634  0.3634
  0.2726  0.4453  0.3832  0.3635  0.3389

  free energy =  -0.143351541073E+04  energy without entropy=  -0.143348143910E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4667: real time    3.4671
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5994: real time    3.6272

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4175481E-03  (-0.5189431E-03)
 number of electron     895.9999947 magnetization 
 augmentation part      199.6223893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7656
  2.1454  2.1454  1.6908  1.6908  1.6227  1.6227  1.0760  1.0760  0.9295  0.9295
  0.7529  0.7529  0.8015  0.6800  0.6800  0.7440  0.5077  0.5077  0.5637  0.5637
  0.5971  0.2552  0.2552  0.3981  0.3981  0.2643  0.3405  0.3405  0.4158  0.4158
  0.4202  0.4202  0.4283  0.3590  0.3842  0.3842

  free energy =  -0.143351582828E+04  energy without entropy=  -0.143348200941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0650
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2389: real time    2.2391
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3102: real time    2.3319

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3699721E-04  (-0.6214790E-04)
 number of electron     895.9999947 magnetization 
 augmentation part      199.6223893 magnetization 

  free energy =  -0.143351586527E+04  energy without entropy=  -0.143348207168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2072: real time    0.2072
    FORCOR:  cpu time    0.0671: real time    0.0673
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.56798-16860.71012-17195.74960   -90.47639  -457.16015  -147.40265
  Hartree  2657.33892  2845.62823  2592.70556   -56.95308  -402.84139   -90.23915
  E(xc)   -3989.21547 -3991.11359 -3991.24385     2.90013    -1.00419     1.14028
  Local    2116.97177  1722.72750  2309.41633   142.63247   872.47614   227.80364
  n-local -2668.57412 -2668.57412 -2668.57412     0.00000     0.00000     0.00000
  augment  1408.65130  1408.65130  1408.65130     0.00000     0.00000     0.00000
  Kinetic 10503.79050 10500.77649 10498.08457    -8.75260    -8.54065    15.87324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.23656   -18.24580   -22.34130   -10.64947     2.92976     7.17536
  in kB     -15.79592   -12.96105   -15.87033    -7.56494     2.08118     5.09708
  external pressure =      -14.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.83 kB
  Total+kin.     2.028       9.202       0.267      -4.468       4.536       3.538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.51586527 eV

  energy  without entropy=    -1433.48207168  energy(sigma->0) =    -1433.50460074
 
 d Force = 0.1422846E+00[ 0.124E-01, 0.272E+00]  d Energy = 0.1420802E+00 0.204E-03
 d Force = 0.1544175E+01[-0.659E+00, 0.375E+01]  d Ewald  = 0.1544143E+01 0.321E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.515865  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.117178 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5205: real time    0.5888
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4635.14       4567.22

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5962: real time   15.8688


--------------------------------------- Iteration   4101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0615
    SETDIJ:  cpu time    0.0236: real time    0.0238
     EDDAV:  cpu time    3.7897: real time    3.7901
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9146: real time    3.9422

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1210849E+00  (-0.6452232E-02)
 number of electron     895.9999877 magnetization 
 augmentation part      199.6200825 magnetization 

  free energy =  -0.143363691317E+04  energy without entropy=  -0.143360263545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0799
    SETDIJ:  cpu time    0.0250: real time    0.0258
     EDDAV:  cpu time    3.6564: real time    3.6571
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0606
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8315

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1028950E-01  (-0.1091123E-01)
 number of electron     895.9999877 magnetization 
 augmentation part      199.6149087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.1516  2.1516  1.8083  1.8083  1.6099  1.6099  1.0396  1.0396  0.8727  0.8727
  0.9188  0.9188  0.7424  0.7424  0.8288  0.8288  0.6025  0.6025  0.6368  0.5311
  0.5311  0.4110  0.4110  0.2697  0.2697  0.2663  0.3108  0.3877  0.3877  0.3805
  0.3805  0.4318  0.4318  0.3681  0.4156  0.4156  0.4342  0.4092

  free energy =  -0.143364720267E+04  energy without entropy=  -0.143361297213E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0810
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3879: real time    3.3882
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5175: real time    3.5642

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4888972E-03  (-0.6192365E-03)
 number of electron     895.9999877 magnetization 
 augmentation part      199.6161265 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.1942  2.1942  1.7437  1.7437  1.5991  1.5991  1.0282  1.0282  1.0990  1.0751
  0.9371  0.9371  0.8207  0.8207  0.7331  0.7331  0.5812  0.5812  0.6219  0.5166
  0.5166  0.4123  0.4123  0.2462  0.2462  0.4844  0.4844  0.3048  0.3048  0.3524
  0.3524  0.4117  0.4117  0.4346  0.4346  0.4339  0.4339  0.3976  0.3561

  free energy =  -0.143364769156E+04  energy without entropy=  -0.143361345579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0660
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3334: real time    2.3337
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4023: real time    2.4275

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4941860E-04  (-0.7332990E-04)
 number of electron     895.9999877 magnetization 
 augmentation part      199.6161265 magnetization 

  free energy =  -0.143364774098E+04  energy without entropy=  -0.143361338279E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.38366-16855.50095-17203.44067   -88.08170  -463.47596  -151.57429
  Hartree  2659.45098  2850.48463  2583.71704   -54.46485  -406.21498   -94.14118
  E(xc)   -3989.03950 -3990.83049 -3991.20934     2.88806    -0.99115     1.16995
  Local    2114.12486  1712.01680  2325.64291   136.71316   882.15179   236.15001
  n-local -2668.06546 -2668.06546 -2668.06546     0.00000     0.00000     0.00000
  augment  1408.73643  1408.73643  1408.73643     0.00000     0.00000     0.00000
  Kinetic 10502.83075 10500.66189 10497.09452    -7.86248    -8.39075    16.04686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.97709   -18.12862   -23.15604   -10.80781     3.07895     7.65135
  in kB     -16.32196   -12.87781   -16.44909    -7.67742     2.18716     5.43520
  external pressure =      -15.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      3.49 kB
  Total+kin.     1.370       9.167      -0.071      -4.347       4.763       3.891


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.64774098 eV

  energy  without entropy=    -1433.61338279  energy(sigma->0) =    -1433.63628825
 
 d Force = 0.1321371E+00[ 0.444E-02, 0.260E+00]  d Energy = 0.1318757E+00 0.261E-03
 d Force = 0.2297675E+01[ 0.101E+00, 0.449E+01]  d Ewald  = 0.2297674E+01 0.171E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.647741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.249054 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5329: real time    0.7393
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4640.34       4564.12

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5943: real time   16.0518


--------------------------------------- Iteration   4102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1080
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8087: real time    3.8091
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9345: real time    4.0064

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1152811E+00  (-0.7149071E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6125922 magnetization 

  free energy =  -0.143376297268E+04  energy without entropy=  -0.143372774695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6240: real time    3.6243
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7834

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1072815E-01  (-0.1142963E-01)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6114212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7634
  2.1554  2.1554  1.6980  1.6980  1.5298  1.2276  1.2276  1.2753  0.8869  0.8869
  0.8819  0.8819  0.6322  0.6322  0.7832  0.6365  0.6365  0.6630  0.5025  0.5025
  0.3752  0.3752  0.5134  0.2645  0.2912  0.2912  0.4157  0.4157  0.3403  0.3403
  0.3334  0.3644  0.4304  0.4182  0.4182  0.4026

  free energy =  -0.143377370083E+04  energy without entropy=  -0.143373850239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0655
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3722: real time    3.3725
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5100: real time    3.5325

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5016953E-03  (-0.6574217E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6109779 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.1552  2.1552  1.6995  1.6995  1.5314  1.2391  1.2391  1.2776  0.9769  0.9769
  0.9183  0.9183  0.7011  0.7011  0.5924  0.5924  0.7385  0.6601  0.4693  0.4693
  0.5605  0.3195  0.3195  0.3909  0.3909  0.4624  0.4624  0.2617  0.2617  0.3019
  0.3708  0.3708  0.4318  0.4216  0.4216  0.3645  0.3759

  free energy =  -0.143377420253E+04  energy without entropy=  -0.143373922148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0642
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.3632: real time    2.3634
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4365: real time    2.4571

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5182596E-04  (-0.7612298E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6109779 magnetization 

  free energy =  -0.143377425435E+04  energy without entropy=  -0.143373913575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5553: real time    0.5565
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.55172-16851.73803-17210.11070   -85.96735  -469.51746  -156.79233
  Hartree  2661.58370  2854.27043  2575.26076   -52.65252  -409.19924   -98.76421
  E(xc)   -3988.88624 -3990.57460 -3991.19794     2.84368    -0.98214     1.20983
  Local    2111.74803  1703.91811  2340.43614   131.95562   891.08632   246.22601
  n-local -2667.64901 -2667.64901 -2667.64901     0.00000     0.00000     0.00000
  augment  1408.80883  1408.80883  1408.80883     0.00000     0.00000     0.00000
  Kinetic 10501.94727 10500.67954 10496.19140    -6.95882    -8.17016    16.20837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.63061   -17.91622   -23.89201   -10.77940     3.21733     8.08767
  in kB     -16.78620   -12.72693   -16.97188    -7.65724     2.28546     5.74514
  external pressure =      -15.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.21 kB
  Total+kin.     0.780       9.171      -0.326      -4.131       4.976       4.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.77425435 eV

  energy  without entropy=    -1433.73913575  energy(sigma->0) =    -1433.76254815
 
 d Force = 0.1268655E+00[ 0.120E-02, 0.253E+00]  d Energy = 0.1265134E+00 0.352E-03
 d Force = 0.3074954E+01[ 0.884E+00, 0.527E+01]  d Ewald  = 0.3075028E+01-0.734E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.2532


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.774254  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.375567 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5308: real time    0.6252
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4644.70       4563.14

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5873: real time   16.0595


--------------------------------------- Iteration   4103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0725
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7792: real time    3.7810
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9054: real time    3.9430

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1124709E+00  (-0.7958530E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6111835 magnetization 

  free energy =  -0.143388667343E+04  energy without entropy=  -0.143385044514E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0972
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6460: real time    3.6464
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    3.8391

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1218374E-01  (-0.1287051E-01)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6068418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.1660  2.1660  1.7244  1.7244  1.5275  1.3345  1.3345  1.3219  1.0801  1.0801
  0.8990  0.7978  0.7978  0.8063  0.8063  0.5704  0.5704  0.6383  0.5968  0.5968
  0.4841  0.4841  0.3988  0.3988  0.2453  0.2666  0.3311  0.3311  0.4819  0.4819
  0.4376  0.4376  0.3977  0.3977  0.4419  0.3259  0.3259  0.3834  0.3566

  free energy =  -0.143389885717E+04  energy without entropy=  -0.143386269188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0819
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4518: real time    3.4521
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6000: real time    3.6291

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5874951E-03  (-0.7346208E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6078497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7594
  2.1596  2.1596  1.5295  1.4991  1.4991  1.2669  1.2669  1.1118  1.1118  0.7792
  0.7792  0.8865  0.8865  0.5627  0.5627  0.7315  0.6443  0.5809  0.5809  0.4603
  0.4603  0.3712  0.3712  0.2331  0.2734  0.2815  0.3796  0.3796  0.3432  0.3432
  0.4366  0.4366  0.3916  0.3916  0.4281

  free energy =  -0.143389944467E+04  energy without entropy=  -0.143386332048E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0673
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3114: real time    2.3116
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3819: real time    2.4060

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.7071989E-04  (-0.8196327E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.6078497 magnetization 

  free energy =  -0.143389951539E+04  energy without entropy=  -0.143386337554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5671: real time    0.5673
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0667: real time    0.0669
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.13011-16849.30890-17215.82604   -84.08530  -475.23496  -163.05841
  Hartree  2662.79005  2857.15380  2567.35536   -51.56647  -411.70894  -104.16057
  E(xc)   -3988.75455 -3990.34193 -3991.20462     2.76998    -0.97978     1.25785
  Local    2110.77771  1698.04854  2353.75901   128.39606   899.12929   258.09882
  n-local -2667.33274 -2667.33274 -2667.33274     0.00000     0.00000     0.00000
  augment  1408.86841  1408.86841  1408.86841     0.00000     0.00000     0.00000
  Kinetic 10501.17694 10500.85934 10495.40992    -6.05246    -7.88633    16.35484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.23577   -17.68497   -24.60217   -10.53820     3.31928     8.49253
  in kB     -17.21608   -12.56266   -17.47636    -7.48590     2.35788     6.03274
  external pressure =      -15.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.95 kB
  Total+kin.     0.234       9.161      -0.542      -3.806       5.159       4.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.89951539 eV

  energy  without entropy=    -1433.86337554  energy(sigma->0) =    -1433.88746877
 
 d Force = 0.1257131E+00[ 0.168E-02, 0.250E+00]  d Energy = 0.1252610E+00 0.452E-03
 d Force = 0.3864310E+01[ 0.168E+01, 0.605E+01]  d Ewald  = 0.3864476E+01-0.166E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1240


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.899515  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.500828 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5256: real time    0.6314
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4640.06       4558.22

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6471: real time   16.0097


--------------------------------------- Iteration   4104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0608
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7792: real time    3.7796
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9056: real time    3.9298

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1189207E+00  (-0.4627982E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6080465 magnetization 

  free energy =  -0.143401836534E+04  energy without entropy=  -0.143398118068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0657
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6661: real time    3.6665
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8046: real time    3.8268

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8049677E-02  (-0.8715431E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6026354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1469  2.1469  1.6102  1.4962  1.4962  1.3048  1.3048  1.1637  1.1637  0.9316
  0.9316  0.9060  0.9060  0.8923  0.5534  0.5534  0.6106  0.6106  0.6164  0.4632
  0.4632  0.2135  0.4680  0.4680  0.4098  0.4098  0.2605  0.4138  0.4138  0.3104
  0.3395  0.3395  0.4309  0.3719  0.3719  0.4004  0.4004

  free energy =  -0.143402641502E+04  energy without entropy=  -0.143398927229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0635
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2789: real time    3.2792
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4166: real time    3.4372

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4135450E-03  (-0.4934319E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6036699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7610
  2.1607  2.1607  1.6366  1.4979  1.4979  1.3399  1.3399  1.1591  1.1591  0.9197
  0.9197  0.9066  0.9066  0.9098  0.5385  0.5385  0.6325  0.6325  0.1699  0.6000
  0.6000  0.4283  0.4283  0.4618  0.4618  0.4044  0.4044  0.2627  0.3013  0.3221
  0.3221  0.4325  0.4325  0.3856  0.3856  0.4302  0.4302  0.3970

  free energy =  -0.143402682857E+04  energy without entropy=  -0.143398968524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0860
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2470: real time    2.2472
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3118: real time    2.3612

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4926159E-04  (-0.6062674E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6036699 magnetization 

  free energy =  -0.143402687783E+04  energy without entropy=  -0.143398974714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17077.17937-16848.08878-17220.65029   -82.38475  -480.57819  -170.34062
  Hartree  2663.92077  2859.08460  2559.92066   -51.24594  -413.89918  -110.21795
  E(xc)   -3988.65456 -3990.14696 -3991.23800     2.66548    -0.98227     1.31280
  Local    2110.42003  1694.35381  2365.79660   126.06011   906.38201   271.58498
  n-local -2667.13800 -2667.13800 -2667.13800     0.00000     0.00000     0.00000
  augment  1408.89107  1408.89107  1408.89107     0.00000     0.00000     0.00000
  Kinetic 10500.49400 10501.14333 10494.73197    -5.17887    -7.56716    16.48470
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.87753   -17.53241   -25.31747   -10.08396     3.35521     8.82392
  in kB     -17.67196   -12.45429   -17.98447    -7.16323     2.38340     6.26814
  external pressure =      -16.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.67 kB
  Total+kin.    -0.328       9.072      -0.746      -3.375       5.292       4.766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.02687783 eV

  energy  without entropy=    -1433.98974714  energy(sigma->0) =    -1434.01450093
 
 d Force = 0.1276740E+00[ 0.497E-02, 0.250E+00]  d Energy = 0.1273624E+00 0.312E-03
 d Force = 0.4653161E+01[ 0.247E+01, 0.684E+01]  d Ewald  = 0.4653429E+01-0.268E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1244


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.026878  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.628190 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5180: real time    0.6213
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4642.03       4554.14

    ORTHCH:  cpu time    0.2636: real time    0.2636
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3802: real time   15.7018


--------------------------------------- Iteration   4105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0622
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7145: real time    3.7149
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0575: real time    0.0576
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8408: real time    3.8663

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1211008E+00  (-0.5573762E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6038968 magnetization 

  free energy =  -0.143414792933E+04  energy without entropy=  -0.143410992002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0690
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6567: real time    3.6570
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8202

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9223462E-02  (-0.9933348E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5994258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1306  2.1306  1.6811  1.5058  1.5058  1.1335  1.1335  1.1281  1.1281  0.9755
  0.9755  1.0727  0.8577  0.8577  0.6041  0.6041  0.7589  0.5138  0.5138  0.2357
  0.3527  0.3527  0.3921  0.3921  0.4435  0.4435  0.5054  0.2912  0.3234  0.4588
  0.4229  0.4229  0.3769  0.3769  0.3793

  free energy =  -0.143415715280E+04  energy without entropy=  -0.143411947781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0610
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4497: real time    3.4500
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5784: real time    3.6045

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4834588E-03  (-0.5942729E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6015937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.1335  2.1335  1.6689  1.5169  1.5169  1.1341  1.1341  1.1366  1.1366  1.1556
  0.9885  0.9885  0.8452  0.8452  0.5923  0.5923  0.7564  0.5569  0.5569  0.4125
  0.4125  0.2358  0.5105  0.5105  0.4978  0.4175  0.4175  0.3433  0.3433  0.2845
  0.2845  0.4247  0.4247  0.3675  0.3675  0.3461

  free energy =  -0.143415763626E+04  energy without entropy=  -0.143411982095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0866
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2666: real time    2.2669
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3551: real time    2.3819

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5315989E-05  (-0.7333564E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6015937 magnetization 

  free energy =  -0.143415764157E+04  energy without entropy=  -0.143411989967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5616: real time    0.5623
    STRESS:  cpu time    0.2043: real time    0.2044
    FORCOR:  cpu time    0.0636: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.75808-16847.94333-17224.64231   -80.81265  -485.49557  -178.57250
  Hartree  2664.55357  2859.83473  2553.28187   -51.64791  -415.35771  -116.88817
  E(xc)   -3988.57837 -3989.97779 -3991.28899     2.53498    -0.98867     1.37156
  Local    2111.18816  1692.96814  2376.29322   124.88464   912.39015   286.58022
  n-local -2667.03832 -2667.03832 -2667.03832     0.00000     0.00000     0.00000
  augment  1408.91022  1408.91022  1408.91022     0.00000     0.00000     0.00000
  Kinetic 10499.93771 10501.54881 10494.20343    -4.36142    -7.23874    16.58023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.41660   -17.32901   -25.91236    -9.40236     3.30946     9.07134
  in kB     -18.05489   -12.30981   -18.40706    -6.67904     2.35090     6.44390
  external pressure =      -16.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.45 kB
  Total+kin.    -0.806       8.999      -0.854      -2.830       5.365       4.947


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.15764157 eV

  energy  without entropy=    -1434.11989967  energy(sigma->0) =    -1434.14506094
 
 d Force = 0.1311370E+00[ 0.896E-02, 0.253E+00]  d Energy = 0.1307637E+00 0.373E-03
 d Force = 0.5424771E+01[ 0.324E+01, 0.761E+01]  d Ewald  = 0.5425166E+01-0.395E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1362


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.157642  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.758954 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5247: real time    0.6337
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4644.00       4553.02

    ORTHCH:  cpu time    0.2626: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5264: real time   15.8420


--------------------------------------- Iteration   4106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0638
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7490: real time    3.7494
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8768: real time    3.9049

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1243280E+00  (-0.5727514E-02)
 number of electron     896.0000018 magnetization 
 augmentation part      199.6036457 magnetization 

  free energy =  -0.143428196430E+04  energy without entropy=  -0.143424411808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0707
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6694: real time    3.6697
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8079: real time    3.8317

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8964890E-02  (-0.9654388E-02)
 number of electron     896.0000018 magnetization 
 augmentation part      199.6002539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.0869  2.0869  1.7375  1.5213  1.5213  1.1793  1.1793  1.3137  1.2331  0.9714
  0.9714  1.0152  1.0152  0.7099  0.7099  0.7530  0.7530  0.5774  0.5774  0.4367
  0.4367  0.3290  0.3290  0.5187  0.5187  0.2469  0.4215  0.4215  0.4972  0.4591
  0.4400  0.4400  0.3043  0.3717  0.3717  0.3465  0.3465  0.3404

  free energy =  -0.143429092919E+04  energy without entropy=  -0.143425304022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0665
    SETDIJ:  cpu time    0.0249: real time    0.0269
     EDDAV:  cpu time    3.3491: real time    3.3494
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4881: real time    3.5126

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4236586E-03  (-0.5639760E-03)
 number of electron     896.0000018 magnetization 
 augmentation part      199.6010999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.1228  2.1228  1.6546  1.5249  1.5249  1.3225  1.1854  1.1854  1.2412  1.0807
  1.0807  0.9244  0.9244  0.8177  0.8177  0.7535  0.7535  0.5760  0.5760  0.4832
  0.4832  0.2909  0.2909  0.5318  0.5318  0.2549  0.2549  0.4093  0.4093  0.4603
  0.4603  0.3575  0.3575  0.3886  0.3886  0.4441  0.4441  0.3129  0.3315

  free energy =  -0.143429135285E+04  energy without entropy=  -0.143425357095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0797
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2635: real time    2.2638
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3395: real time    2.3709

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2713138E-04  (-0.6792508E-04)
 number of electron     896.0000018 magnetization 
 augmentation part      199.6010999 magnetization 

  free energy =  -0.143429137998E+04  energy without entropy=  -0.143425364567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.92530-16848.73313-17227.84979   -79.31427  -489.93496  -187.65214
  Hartree  2664.29892  2860.08515  2547.50743   -52.61700  -416.43260  -124.10750
  E(xc)   -3988.51913 -3989.82458 -3991.33827     2.38534    -0.99157     1.43690
  Local    2113.60615  1693.11446  2385.28197   124.67005   917.52441   302.98410
  n-local -2667.05780 -2667.05780 -2667.05780     0.00000     0.00000     0.00000
  augment  1408.95757  1408.95757  1408.95757     0.00000     0.00000     0.00000
  Kinetic 10499.54389 10502.07759 10493.78016    -3.63622    -6.95412    16.61123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.72718   -17.01221   -26.35021    -8.51212     3.21118     9.27259
  in kB     -18.27551   -12.08476   -18.71809    -6.04665     2.28109     6.58686
  external pressure =      -16.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.34 kB
  Total+kin.    -1.110       8.989      -0.845      -2.186       5.399       5.087


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.29137998 eV

  energy  without entropy=    -1434.25364567  energy(sigma->0) =    -1434.27880188
 
 d Force = 0.1339535E+00[ 0.114E-01, 0.257E+00]  d Energy = 0.1337384E+00 0.215E-03
 d Force = 0.6164359E+01[ 0.398E+01, 0.835E+01]  d Ewald  = 0.6164868E+01-0.509E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1341


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.291380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.892693 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5299: real time    0.6182
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4644.56       4552.59

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.4585: real time   15.7669


--------------------------------------- Iteration   4107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0587
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7307: real time    3.7310
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8566: real time    3.9027

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1264917E+00  (-0.5088276E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6069366 magnetization 

  free energy =  -0.143441784455E+04  energy without entropy=  -0.143438087852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1598
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6926: real time    3.6929
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8235: real time    3.9240

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7634906E-02  (-0.8304594E-02)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6010045 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0569  2.0569  1.6475  1.6475  1.6285  1.6285  1.1362  1.1362  1.1154  1.0229
  1.0229  0.9286  0.9286  0.7402  0.5524  0.5524  0.5447  0.5447  0.5986  0.5180
  0.5180  0.3613  0.3613  0.2211  0.2729  0.2729  0.3554  0.3554  0.5037  0.4376
  0.4144  0.4144  0.3684  0.3684  0.3941  0.3941

  free energy =  -0.143442547945E+04  energy without entropy=  -0.143438843930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0597: real time    0.1310
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4060: real time    3.4063
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5586: real time    3.6308

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3604420E-03  (-0.4986633E-03)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6023526 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.0349  2.0349  1.7269  1.7269  1.7175  1.4679  1.1610  1.1610  1.0295  1.0295
  1.0799  0.9314  0.9314  0.6021  0.6021  0.7365  0.5757  0.5757  0.4961  0.4961
  0.5927  0.3386  0.3386  0.2184  0.5047  0.4385  0.4385  0.2733  0.2919  0.3704
  0.3704  0.4104  0.4104  0.4102  0.3687  0.3687  0.3429

  free energy =  -0.143442583989E+04  energy without entropy=  -0.143438908493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.1183
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1642: real time    2.1644
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2415: real time    2.3109

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3039776E-04  (-0.5485394E-04)
 number of electron     896.0000063 magnetization 
 augmentation part      199.6023526 magnetization 

  free energy =  -0.143442587029E+04  energy without entropy=  -0.143438910373E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17083.74005-16850.31727-17230.31283   -77.83490  -493.84632  -197.44116
  Hartree  2663.56400  2859.50354  2542.12868   -54.16209  -417.09556  -131.95638
  E(xc)   -3988.48932 -3989.69926 -3991.40079     2.21503    -0.99576     1.50521
  Local    2117.26816  1694.95892  2393.22861   125.36358   921.68800   320.71325
  n-local -2667.19243 -2667.19243 -2667.19243     0.00000     0.00000     0.00000
  augment  1409.00278  1409.00278  1409.00278     0.00000     0.00000     0.00000
  Kinetic 10499.26749 10502.64422 10493.45423    -3.01247    -6.71126    16.56211
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.95086   -16.73097   -26.72323    -7.43084     3.03910     9.38303
  in kB     -18.43441   -11.88498   -18.98307    -5.27856     2.15885     6.66531
  external pressure =      -16.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.27 kB
  Total+kin.    -1.339       8.940      -0.790      -1.456       5.378       5.152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.42587029 eV

  energy  without entropy=    -1434.38910373  energy(sigma->0) =    -1434.41361477
 
 d Force = 0.1345548E+00[ 0.113E-01, 0.258E+00]  d Energy = 0.1344903E+00 0.645E-04
 d Force = 0.6861089E+01[ 0.468E+01, 0.904E+01]  d Ewald  = 0.6861743E+01-0.654E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.425870  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.027183 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5263: real time    0.5943
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4643.44       4550.62

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4110: real time   15.8503


--------------------------------------- Iteration   4108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0616
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.7613: real time    3.7617
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8895: real time    3.9145

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1233085E+00  (-0.5252417E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6076507 magnetization 

  free energy =  -0.143454914842E+04  energy without entropy=  -0.143451513165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0655
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6865: real time    3.6869
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8259: real time    3.8459

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8356286E-02  (-0.9018937E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6041005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0442  2.0442  1.7600  1.7600  1.7145  1.4537  1.2472  1.2472  1.0451  1.0451
  0.9634  0.9634  0.9556  0.8409  0.8409  0.7124  0.7124  0.4750  0.4750  0.5648
  0.5648  0.3703  0.3703  0.2213  0.4650  0.4650  0.2654  0.2654  0.4959  0.4959
  0.3783  0.3783  0.3394  0.3521  0.3521  0.4152  0.4152  0.3858  0.3858

  free energy =  -0.143455750470E+04  energy without entropy=  -0.143452317907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0670
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3890: real time    3.3938
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5265: real time    3.5557

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3820386E-03  (-0.5150050E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6037888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  1.9837  1.9837  1.8357  1.8357  1.5143  1.5143  1.1644  1.1644  1.0604  1.0604
  0.8988  0.8988  0.7416  0.7416  0.5266  0.5266  0.6443  0.3477  0.3477  0.4802
  0.4802  0.5303  0.5303  0.2393  0.2636  0.3831  0.3831  0.3071  0.4286  0.4286
  0.4490  0.4490  0.3574  0.3574  0.4019

  free energy =  -0.143455788674E+04  energy without entropy=  -0.143452366365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0882
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2708: real time    2.2710
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3354: real time    2.3855

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3580332E-04  (-0.6708289E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.6037888 magnetization 

  free energy =  -0.143455792254E+04  energy without entropy=  -0.143452372912E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.25960-16852.55524-17232.06217   -76.31896  -497.18572  -207.76795
  Hartree  2662.25105  2858.19051  2537.68774   -56.17425  -417.41712  -140.11817
  E(xc)   -3988.48879 -3989.60282 -3991.47135     2.02526    -1.00139     1.57891
  Local    2122.35291  1698.25703  2399.64489   126.79454   924.88706   339.29713
  n-local -2667.42842 -2667.42842 -2667.42842     0.00000     0.00000     0.00000
  augment  1409.04006  1409.04006  1409.04006     0.00000     0.00000     0.00000
  Kinetic 10499.13320 10503.27642 10493.24637    -2.49148    -6.53386    16.38822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.03107   -16.45393   -26.97436    -6.16489     2.74897     9.37814
  in kB     -18.49138   -11.68818   -19.16146    -4.37928     1.95275     6.66184
  external pressure =      -16.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.26 kB
  Total+kin.    -1.453       8.878      -0.653      -0.642       5.269       5.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.55792254 eV

  energy  without entropy=    -1434.52372912  energy(sigma->0) =    -1434.54652474
 
 d Force = 0.1318597E+00[ 0.738E-02, 0.256E+00]  d Energy = 0.1320523E+00-0.193E-03
 d Force = 0.7506061E+01[ 0.532E+01, 0.969E+01]  d Ewald  = 0.7506834E+01-0.773E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1294


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.557923  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.159235 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6358
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4644.14       4549.92

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5190: real time   15.8551


--------------------------------------- Iteration   4109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1001
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.7210: real time    3.7213
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.9103

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1152769E+00  (-0.5398647E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6116348 magnetization 

  free energy =  -0.143467316362E+04  energy without entropy=  -0.143464316324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0666
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7055: real time    3.7058
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8436: real time    3.8672

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9293815E-02  (-0.9999427E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6077925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  1.9995  1.9995  1.8381  1.8381  1.5740  1.5740  1.2270  1.2270  1.0843  1.0843
  0.9715  0.9715  0.7733  0.7733  0.5798  0.5798  0.6576  0.6576  0.6441  0.3442
  0.3442  0.5659  0.4521  0.4521  0.2455  0.2639  0.3849  0.3849  0.4943  0.3037
  0.4189  0.4189  0.4668  0.3372  0.3870  0.3870  0.3907

  free energy =  -0.143468245744E+04  energy without entropy=  -0.143465270498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0624
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4403: real time    3.4406
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5779: real time    3.5977

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4172490E-03  (-0.5624845E-03)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6073104 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  1.9827  1.9827  1.8897  1.8897  1.6515  1.6515  1.2560  1.2560  1.1315  1.1315
  0.9492  0.9492  0.7795  0.7795  0.7247  0.7247  0.6164  0.6164  0.6450  0.5097
  0.5097  0.3335  0.3335  0.2417  0.5072  0.5072  0.2661  0.3984  0.3984  0.4383
  0.4383  0.4535  0.3811  0.3811  0.3993  0.3993  0.3193  0.3478

  free energy =  -0.143468287469E+04  energy without entropy=  -0.143465324412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0594: real time    0.0868
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3364: real time    2.3366
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4236: real time    2.4516

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4737058E-04  (-0.7657455E-04)
 number of electron     896.0000044 magnetization 
 augmentation part      199.6073104 magnetization 

  free energy =  -0.143468292206E+04  energy without entropy=  -0.143465321975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5634: real time    0.5637
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.53771-16855.30808-17233.12166   -74.71319  -499.91584  -218.43140
  Hartree  2660.38481  2856.37591  2533.28139   -58.51274  -416.99315  -148.49066
  E(xc)   -3988.52551 -3989.54253 -3991.56007     1.81559    -1.00581     1.65885
  Local    2128.80732  1702.59551  2405.46742   128.72235   926.72724   358.47300
  n-local -2667.75060 -2667.75060 -2667.75060     0.00000     0.00000     0.00000
  augment  1409.03824  1409.03824  1409.03824     0.00000     0.00000     0.00000
  Kinetic 10499.10834 10503.92775 10493.15147    -2.07839    -6.42170    16.08357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.10659   -16.29529   -27.12528    -4.76638     2.39075     9.29335
  in kB     -18.54503   -11.57549   -19.26867    -3.38584     1.69829     6.60161
  external pressure =      -16.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.24 kB
  Total+kin.    -1.552       8.725      -0.453       0.221       5.107       5.025


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.68292206 eV

  energy  without entropy=    -1434.65321975  energy(sigma->0) =    -1434.67302129
 
 d Force = 0.1246307E+00[-0.155E-02, 0.251E+00]  d Energy = 0.1249995E+00-0.369E-03
 d Force = 0.8090289E+01[ 0.590E+01, 0.103E+02]  d Ewald  = 0.8091151E+01-0.862E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1336


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.682922  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.284235 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5213: real time    0.6069
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4643.44       4548.80

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6444: real time   15.9778


--------------------------------------- Iteration   4110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0893
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7411: real time    3.7414
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8674: real time    3.9210

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1029601E+00  (-0.4971713E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6134056 magnetization 

  free energy =  -0.143478583482E+04  energy without entropy=  -0.143476249911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0810
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6549: real time    3.6553
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    3.8298

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8986461E-02  (-0.9652779E-02)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6086109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1063  1.9021  1.9021  1.6590  1.6590  1.2954  1.2954  1.2065  1.2065  1.1522
  0.8486  0.8486  0.8215  0.8215  0.6513  0.6513  0.5715  0.5715  0.6571  0.4438
  0.4438  0.3440  0.3440  0.3631  0.3631  0.5167  0.4928  0.4928  0.2723  0.3196
  0.3196  0.3180  0.4280  0.4128  0.3811

  free energy =  -0.143479482128E+04  energy without entropy=  -0.143477156295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4628: real time    3.4643
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6018: real time    3.6279

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4142352E-03  (-0.5514417E-03)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6093613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.1003  1.8866  1.8866  1.6837  1.6837  1.2846  1.2846  1.2757  1.1419  1.1419
  0.8513  0.8513  0.9173  0.9173  0.7252  0.7252  0.5900  0.5900  0.6504  0.4717
  0.4717  0.5342  0.4479  0.4479  0.2686  0.2868  0.2868  0.3475  0.3475  0.3587
  0.3587  0.4651  0.4651  0.4176  0.3580  0.3580

  free energy =  -0.143479523551E+04  energy without entropy=  -0.143477204407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3490: real time    2.3492
       DOS:  cpu time    0.0018: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.4204: real time    2.4415

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1611617E-04  (-0.6963593E-04)
 number of electron     896.0000026 magnetization 
 augmentation part      199.6093613 magnetization 

  free energy =  -0.143479525163E+04  energy without entropy=  -0.143477193255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0617: real time    0.0617
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0014
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.62710-16858.44110-17233.51108   -72.96469  -502.00427  -229.20776
  Hartree  2657.58310  2854.19858  2529.89168   -61.02133  -416.25357  -157.31951
  E(xc)   -3988.59938 -3989.51906 -3991.66256     1.59266    -1.01831     1.74963
  Local    2137.08558  1707.73230  2409.64029   130.93828   927.56125   378.32960
  n-local -2668.14888 -2668.14888 -2668.14888     0.00000     0.00000     0.00000
  augment  1408.98440  1408.98440  1408.98440     0.00000     0.00000     0.00000
  Kinetic 10499.21148 10504.59083 10493.18295    -1.75828    -6.33813    15.59628
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.14227   -16.23441   -27.25468    -3.21336     1.94697     9.14823
  in kB     -18.57038   -11.53225   -19.36058    -2.28264     1.38305     6.49852
  external pressure =      -16.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.21 kB
  Total+kin.    -1.611       8.499      -0.250       1.153       4.877       4.870


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.79525163 eV

  energy  without entropy=    -1434.77193255  energy(sigma->0) =    -1434.78747860
 
 d Force = 0.1121202E+00[-0.159E-01, 0.240E+00]  d Energy = 0.1123296E+00-0.209E-03
 d Force = 0.8611016E+01[ 0.642E+01, 0.108E+02]  d Ewald  = 0.8611988E+01-0.972E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1555


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.795252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.396564 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5374: real time    0.6285
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36884.11 KBytes
  max/ min on nodes  :       4643.44       4550.62

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6491: real time   16.0349


--------------------------------------- Iteration   4111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0803
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7265: real time    3.7269
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8567: real time    3.8965

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.8383480E-01  (-0.5312868E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6145896 magnetization 

  free energy =  -0.143487907032E+04  energy without entropy=  -0.143486375741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0747
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6723: real time    3.6726
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0576: real time    0.0579
    MIXING:  cpu time    0.0076: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8410

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9268230E-02  (-0.9996790E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6087285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.0972  1.9103  1.9103  1.6617  1.6617  1.6843  1.3626  1.3626  1.1886  1.1886
  0.8617  0.8617  0.9131  0.9131  0.7699  0.7699  0.6700  0.6027  0.6027  0.4965
  0.4965  0.3785  0.3785  0.5216  0.4193  0.4193  0.4860  0.4788  0.4253  0.4253
  0.2663  0.2898  0.3192  0.3192  0.3538  0.3538  0.3722  0.3722

  free energy =  -0.143488833855E+04  energy without entropy=  -0.143487266379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0813
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3946: real time    3.3952
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5420: real time    3.5712

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4141631E-03  (-0.5515391E-03)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6107160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.1075  1.9196  1.9196  1.7295  1.6626  1.6626  1.3521  1.3521  1.1756  1.1756
  0.9067  0.9067  0.8799  0.8799  0.7127  0.7127  0.7262  0.6561  0.6561  0.5892
  0.5892  0.4246  0.4246  0.5360  0.4616  0.4616  0.4706  0.2793  0.2793  0.3040
  0.3040  0.3377  0.3377  0.4215  0.4215  0.4149  0.3656  0.3656  0.3510

  free energy =  -0.143488875271E+04  energy without entropy=  -0.143487329201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0916
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2814: real time    2.2816
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3462: real time    2.4015

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4345221E-04  (-0.6117763E-04)
 number of electron     896.0000020 magnetization 
 augmentation part      199.6107160 magnetization 

  free energy =  -0.143488879616E+04  energy without entropy=  -0.143487332541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0636: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.57409-16861.82347-17233.24973   -71.02297  -503.42732  -239.85679
  Hartree  2653.88408  2851.80035  2527.28657   -63.56152  -415.17044  -166.19404
  E(xc)   -3988.71392 -3989.53562 -3991.78085     1.35447    -1.03798     1.84685
  Local    2147.15069  1713.33852  2412.38328   133.19179   927.35149   398.18127
  n-local -2668.59812 -2668.59812 -2668.59812     0.00000     0.00000     0.00000
  augment  1408.88093  1408.88093  1408.88093     0.00000     0.00000     0.00000
  Kinetic 10499.40085 10505.25340 10493.33302    -1.51491    -6.28693    14.95603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.20105   -16.31549   -27.37638    -1.55314     1.42882     8.93332
  in kB     -18.61213   -11.58984   -19.44704    -1.10328     1.01497     6.34586
  external pressure =      -16.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.15 kB
  Total+kin.    -1.675       8.172      -0.056       2.126       4.585       4.651


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.88879616 eV

  energy  without entropy=    -1434.87332541  energy(sigma->0) =    -1434.88363924
 
 d Force = 0.9361565E-01[-0.370E-01, 0.224E+00]  d Energy = 0.9354453E-01 0.711E-04
 d Force = 0.9066782E+01[ 0.688E+01, 0.113E+02]  d Ewald  = 0.9067831E+01-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.888796  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.490109 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5411: real time    0.7336
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4642.17       4550.77

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5157: real time   16.0643


--------------------------------------- Iteration   4112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0982
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7477: real time    3.7483
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.9359

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5908234E-01  (-0.5148651E-02)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6178460 magnetization 

  free energy =  -0.143494783505E+04  energy without entropy=  -0.143494019270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0724
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6651: real time    3.6655
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7953: real time    3.8326

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9247560E-02  (-0.1007144E-01)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6165724 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.1066  2.1066  1.7900  1.7900  1.7862  1.5104  1.1652  1.1652  1.0666  1.0666
  0.8740  0.8740  0.9705  0.9705  0.7458  0.7458  0.6471  0.4657  0.4657  0.5606
  0.5606  0.4089  0.4089  0.2551  0.5052  0.2939  0.2939  0.4575  0.4575  0.3090
  0.3505  0.3505  0.3862  0.3862  0.4111  0.3982

  free energy =  -0.143495708261E+04  energy without entropy=  -0.143494984840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0906
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4631: real time    3.4635
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5945: real time    3.6493

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4095896E-03  (-0.6040530E-03)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6173534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.1258  2.1258  1.8405  1.8405  1.8262  1.5017  1.1768  1.1768  1.0828  1.0828
  1.0389  0.8607  0.8607  0.9676  0.7201  0.7201  0.6957  0.6957  0.4408  0.4408
  0.5506  0.5506  0.2570  0.2888  0.2888  0.4190  0.4190  0.4697  0.4697  0.3177
  0.3177  0.3653  0.3653  0.4334  0.4334  0.4349  0.4067

  free energy =  -0.143495749220E+04  energy without entropy=  -0.143495037707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0748
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3103: real time    2.3105
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3780: real time    2.4122

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1664179E-04  (-0.7035971E-04)
 number of electron     895.9999946 magnetization 
 augmentation part      199.6173534 magnetization 

  free energy =  -0.143495750884E+04  energy without entropy=  -0.143495039613E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.42077-16865.33534-17232.35450   -68.84023  -504.16939  -250.13052
  Hartree  2649.35732  2848.93194  2524.94208   -66.09892  -413.81286  -174.97159
  E(xc)   -3988.85078 -3989.55533 -3991.88408     1.11496    -1.05988     1.94367
  Local    2159.14981  1719.75085  2414.45478   135.40600   926.19993   417.65946
  n-local -2669.15655 -2669.15655 -2669.15655     0.00000     0.00000     0.00000
  augment  1408.83342  1408.83342  1408.83342     0.00000     0.00000     0.00000
  Kinetic 10499.77177 10505.89783 10493.64950    -1.38161    -6.24914    14.18179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.94725   -16.26465   -27.14682     0.20019     0.90867     8.68281
  in kB     -18.43184   -11.55373   -19.28396     0.14221     0.64548     6.16790
  external pressure =      -16.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.27 kB
  Total+kin.    -1.507       7.942       0.371       3.136       4.280       4.392


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95750884 eV

  energy  without entropy=    -1434.95039613  energy(sigma->0) =    -1434.95513794
 
 d Force = 0.6885885E-01[-0.642E-01, 0.202E+00]  d Energy = 0.6871268E-01 0.146E-03
 d Force = 0.9461975E+01[ 0.727E+01, 0.117E+02]  d Ewald  = 0.9463058E+01-0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1031


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.957509  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.558821 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5398: real time    0.5906
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4643.72       4548.52

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6121: real time   15.9457


--------------------------------------- Iteration   4113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0712
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7545: real time    3.7548
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8843: real time    3.9155

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2921185E-01  (-0.5037941E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6285537 magnetization 

  free energy =  -0.143498670405E+04  energy without entropy=  -0.143498763615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0754
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7005: real time    3.7009
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8410: real time    3.8740

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9528712E-02  (-0.1024283E-01)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6230509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.1316  2.1316  2.0609  1.8326  1.8326  1.5123  1.1620  1.1620  1.1978  1.1978
  0.9232  0.9232  0.9860  0.9860  0.8052  0.8052  0.7125  0.7125  0.4408  0.4408
  0.5287  0.5287  0.5248  0.5248  0.3920  0.3920  0.2639  0.4461  0.4461  0.2788
  0.3700  0.3700  0.4554  0.3172  0.3381  0.3745  0.3745  0.3874  0.3874

  free energy =  -0.143499623276E+04  energy without entropy=  -0.143499694966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0737
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4792: real time    3.4796
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6099: real time    3.6473

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4151079E-03  (-0.5923522E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6233345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8182
  2.2354  2.0676  2.0302  1.8352  1.8352  1.5401  1.1553  1.1553  0.9884  0.9884
  0.8912  0.8912  0.9270  0.7914  0.7177  0.5934  0.5934  0.5153  0.5153  0.6068
  0.4123  0.4123  0.5637  0.2636  0.2801  0.2801  0.3478  0.3478  0.4150  0.4150
  0.3465  0.4210  0.4210  0.4004  0.4363

  free energy =  -0.143499664787E+04  energy without entropy=  -0.143499744926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0275
     EDDAV:  cpu time    2.2798: real time    2.2800
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3444: real time    2.3793

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5200921E-04  (-0.7446446E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.6233345 magnetization 

  free energy =  -0.143499669988E+04  energy without entropy=  -0.143499748207E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.20554-16868.86786-17230.84602   -66.37454  -504.22407  -259.78156
  Hartree  2644.24389  2845.96786  2523.19809   -68.78951  -412.09154  -183.38258
  E(xc)   -3989.02119 -3989.60090 -3991.99243     0.86679    -1.09063     2.04572
  Local    2172.76942  1726.38184  2415.44659   137.62179   923.97721   436.23917
  n-local -2669.78812 -2669.78812 -2669.78812     0.00000     0.00000     0.00000
  augment  1408.77804  1408.77804  1408.77804     0.00000     0.00000     0.00000
  Kinetic 10500.25894 10506.50258 10494.11991    -1.30283    -6.20959    13.28026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.59604   -16.25804   -26.71542     2.02169     0.36138     8.40100
  in kB     -18.18235   -11.54903   -18.97752     1.43613     0.25671     5.96772
  external pressure =      -16.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.45 kB
  Total+kin.    -1.261       7.685       0.922       4.171       3.941       4.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99669988 eV

  energy  without entropy=    -1434.99748207  energy(sigma->0) =    -1434.99696061
 
 d Force = 0.3902920E-01[-0.960E-01, 0.174E+00]  d Energy = 0.3919104E-01-0.162E-03
 d Force = 0.9807329E+01[ 0.762E+01, 0.120E+02]  d Ewald  = 0.9808417E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1628


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.996700  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.598012 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5431: real time    0.6414
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4643.72       4547.11

    ORTHCH:  cpu time    0.2652: real time    0.2652
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6596: real time   16.0276


--------------------------------------- Iteration   4114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.1465
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7395: real time    3.7398
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8689: real time    3.9768

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4554566E-02  (-0.5408437E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6327452 magnetization 

  free energy =  -0.143499209330E+04  energy without entropy=  -0.143499917127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0740
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6866: real time    3.6870
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8177: real time    3.8559

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9856016E-02  (-0.1050282E-01)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6311957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.2083  2.1044  2.1044  1.7668  1.7090  1.7090  1.2420  1.2420  1.1075  1.1075
  0.8450  0.8450  0.9951  0.7680  0.7680  0.6177  0.6177  0.6881  0.6881  0.4679
  0.4679  0.5512  0.4115  0.4115  0.2520  0.2847  0.2847  0.4758  0.4758  0.3465
  0.3465  0.3312  0.4651  0.4262  0.4262  0.3853  0.3853

  free energy =  -0.143500194932E+04  energy without entropy=  -0.143500905456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    3.3725: real time    3.3729
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5096: real time    3.5365

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4374180E-03  (-0.5822005E-03)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6304303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.2061  2.1123  2.1123  1.8749  1.6616  1.6616  1.2356  1.2356  1.1629  1.1629
  0.8408  0.8408  1.0152  0.7602  0.7602  0.7125  0.7125  0.6513  0.6513  0.4718
  0.4718  0.6057  0.4066  0.4066  0.5067  0.5067  0.2610  0.2755  0.2755  0.3297
  0.3297  0.3864  0.3864  0.4452  0.4283  0.4283  0.3787  0.3787

  free energy =  -0.143500238674E+04  energy without entropy=  -0.143500957668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2507: real time    2.2509
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3113: real time    2.3499

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3035367E-04  (-0.6605897E-04)
 number of electron     895.9999725 magnetization 
 augmentation part      199.6304303 magnetization 

  free energy =  -0.143500241709E+04  energy without entropy=  -0.143500956664E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.96125-16872.32549-17228.74915   -63.58994  -503.59156  -268.56954
  Hartree  2638.08331  2842.69516  2522.52157   -71.10279  -409.81953  -191.58163
  E(xc)   -3989.23565 -3989.66389 -3992.11093     0.61921    -1.13523     2.14578
  Local    2188.48729  1733.39854  2414.85733   139.22023   920.46020   453.84175
  n-local -2670.45505 -2670.45505 -2670.45505     0.00000     0.00000     0.00000
  augment  1408.71768  1408.71768  1408.71768     0.00000     0.00000     0.00000
  Kinetic 10500.88222 10506.99613 10494.76178    -1.29097    -6.12811    12.28549
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.11292   -16.26841   -26.08825     3.85573    -0.21423     8.12185
  in kB     -17.83917   -11.55640   -18.53200     2.73895    -0.15218     5.76942
  external pressure =      -15.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.70 kB
  Total+kin.    -0.912       7.425       1.593       5.198       3.567       3.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.00241709 eV

  energy  without entropy=    -1435.00956664  energy(sigma->0) =    -1435.00480027
 
 d Force = 0.5561827E-02[-0.131E+00, 0.142E+00]  d Energy = 0.5717212E-02-0.155E-03
 d Force = 0.1011543E+02[ 0.793E+01, 0.123E+02]  d Ewald  = 0.1011646E+02-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.002417  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.603730 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5459: real time    0.5968
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4643.30       4546.27

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4811: real time   15.8320


--------------------------------------- Iteration   4115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0945
    SETDIJ:  cpu time    0.0257: real time    0.0270
     EDDAV:  cpu time    3.7985: real time    3.7989
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9284: real time    3.9865

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4099313E-01  (-0.6142855E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.6425570 magnetization 

  free energy =  -0.143496139361E+04  energy without entropy=  -0.143497232603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.1025
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6815: real time    3.6818
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8114: real time    3.8779

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1098606E-01  (-0.1160864E-01)
 number of electron     895.9999762 magnetization 
 augmentation part      199.6385451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.2485  2.0864  2.0666  2.0666  1.6335  1.4992  1.2443  1.2443  1.0529  0.9901
  0.9901  0.6000  0.6000  0.7519  0.7088  0.7088  0.6381  0.6381  0.5255  0.5255
  0.2647  0.2791  0.2791  0.4091  0.4091  0.5104  0.5104  0.3496  0.3496  0.4163
  0.4163  0.3933  0.3933  0.4133  0.4355

  free energy =  -0.143497237967E+04  energy without entropy=  -0.143498354087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0677
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4977: real time    3.4983
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6277: real time    3.6606

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4831829E-03  (-0.6277256E-03)
 number of electron     895.9999762 magnetization 
 augmentation part      199.6403118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8148
  2.2278  2.0972  2.0483  2.0483  1.6411  1.6411  1.2483  1.2483  1.0682  0.9926
  0.9926  0.6379  0.6379  0.7496  0.7496  0.7802  0.6241  0.6241  0.5484  0.5484
  0.5765  0.2247  0.4092  0.4092  0.2740  0.2740  0.3835  0.3835  0.4224  0.4224
  0.3556  0.3556  0.4394  0.4394  0.4149  0.3926

  free energy =  -0.143497286286E+04  energy without entropy=  -0.143498394790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0679
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3475: real time    2.3477
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4120: real time    2.4433

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3068199E-04  (-0.7168754E-04)
 number of electron     895.9999762 magnetization 
 augmentation part      199.6403118 magnetization 

  free energy =  -0.143497289354E+04  energy without entropy=  -0.143498406596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0703: real time    0.0703
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.71356-16875.63042-17226.09463   -60.45757  -502.27764  -276.27127
  Hartree  2631.01952  2839.20738  2522.24838   -73.04139  -407.47267  -199.33397
  E(xc)   -3989.49009 -3989.74602 -3992.23353     0.36769    -1.18680     2.24913
  Local    2206.13200  1740.60796  2413.40397   140.06401   916.22481   470.01496
  n-local -2671.27106 -2671.27106 -2671.27106     0.00000     0.00000     0.00000
  augment  1408.64019  1408.64019  1408.64019     0.00000     0.00000     0.00000
  Kinetic 10501.70376 10507.42249 10495.61181    -1.29220    -6.03680    11.21706
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.61070   -16.40095   -25.32633     5.64054    -0.74910     7.87591
  in kB     -17.48241   -11.65055   -17.99077     4.00680    -0.53213     5.59471
  external pressure =      -15.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.96 kB
  Total+kin.    -0.541       7.087       2.339       6.183       3.204       3.502


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97289354 eV

  energy  without entropy=    -1434.98406596  energy(sigma->0) =    -1434.97661768
 
 d Force =-0.2981132E-01[-0.168E+00, 0.108E+00]  d Energy =-0.2952355E-01-0.288E-03
 d Force = 0.1040211E+02[ 0.822E+01, 0.126E+02]  d Ewald  = 0.1040304E+02-0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.972894  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.574206 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5286: real time    0.5811
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4641.89       4547.11

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.7393: real time   16.4402


--------------------------------------- Iteration   4116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0687
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7542: real time    3.7545
       DOS:  cpu time    0.0021: real time    0.9646
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8824: real time    4.8738

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7600032E-01  (-0.6732321E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6511315 magnetization 

  free energy =  -0.143489686254E+04  energy without entropy=  -0.143490888551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0753: real time    0.1643
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    3.6655: real time    3.6707
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8353: real time    3.9316

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1107682E-01  (-0.1179024E-01)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6476673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.2335  2.1072  2.0391  2.0391  1.8251  1.4800  1.4800  1.1484  1.1484  1.0244
  1.0244  0.9367  0.9367  0.6091  0.6091  0.6718  0.6718  0.6346  0.6346  0.5526
  0.5526  0.4340  0.4340  0.4824  0.4824  0.2369  0.2622  0.2622  0.4183  0.4183
  0.4610  0.4610  0.3760  0.3760  0.3612  0.4184  0.4284  0.3320

  free energy =  -0.143490793936E+04  energy without entropy=  -0.143491995791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0852
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.3494: real time    3.3497
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4974: real time    3.5290

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4786967E-03  (-0.6283019E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6487854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8167
  2.2293  2.1277  2.0380  2.0380  1.8917  1.5679  1.5679  1.1256  1.1256  1.0875
  1.0875  0.9006  0.9006  0.6405  0.6405  0.6969  0.6969  0.6334  0.6334  0.6220
  0.6220  0.4454  0.4454  0.2505  0.2674  0.2674  0.4530  0.4530  0.4386  0.4386
  0.3747  0.3747  0.3353  0.3549  0.3549  0.4224  0.4224  0.4498  0.4287

  free energy =  -0.143490841805E+04  energy without entropy=  -0.143492044632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0923
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4076: real time    2.4078
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4714: real time    2.5276

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.4995645E-04  (-0.7281531E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6487854 magnetization 

  free energy =  -0.143490846801E+04  energy without entropy=  -0.143492047412E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17146.47960-16878.72418-17222.92047   -56.95762  -500.29471  -282.68965
  Hartree  2622.89607  2836.10965  2522.48986   -74.73288  -404.47221  -206.30776
  E(xc)   -3989.78297 -3989.84503 -3992.35927     0.12151    -1.24938     2.35165
  Local    2225.94508  1747.35824  2410.97672   140.27388   910.65298   484.17935
  n-local -2672.17775 -2672.17775 -2672.17775     0.00000     0.00000     0.00000
  augment  1408.55507  1408.55507  1408.55507     0.00000     0.00000     0.00000
  Kinetic 10502.71881 10507.76595 10496.63957    -1.32467    -5.90550    10.11521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.95677   -16.58952   -24.42774     7.38023    -1.26881     7.64880
  in kB     -17.01789   -11.78450   -17.35245     5.24261    -0.90131     5.43339
  external pressure =      -15.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      3.28 kB
  Total+kin.    -0.055       6.724       3.160       7.137       2.832       3.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90846801 eV

  energy  without entropy=    -1434.92047412  energy(sigma->0) =    -1434.91247005
 
 d Force =-0.6462423E-01[-0.203E+00, 0.737E-01]  d Energy =-0.6442553E-01-0.199E-03
 d Force = 0.1068479E+02[ 0.852E+01, 0.129E+02]  d Ewald  = 0.1068562E+02-0.825E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.908468  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.509781 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5486: real time    0.7360
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4645.69       4546.83

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.6578: real time   17.0884


--------------------------------------- Iteration   4117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0635
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.7743: real time    3.7747
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9067: real time    3.9323

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1089528E+00  (-0.7758477E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6611207 magnetization 

  free energy =  -0.143479946523E+04  energy without entropy=  -0.143480898077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0775
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6229: real time    3.6239
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7568: real time    3.7957

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1187454E-01  (-0.1251744E-01)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6615100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.2533  2.0867  2.0867  2.0784  1.6362  1.6362  1.1980  1.1980  1.0900  1.0900
  0.7929  0.7929  0.6006  0.6006  0.7714  0.7714  0.7764  0.6716  0.5066  0.5066
  0.4415  0.4415  0.2537  0.2537  0.3016  0.3016  0.3229  0.4682  0.4682  0.3884
  0.3884  0.3914  0.3914  0.4437  0.4437  0.4500

  free energy =  -0.143481133977E+04  energy without entropy=  -0.143482089161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4764: real time    3.4767
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6074: real time    3.6397

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4747722E-03  (-0.7424413E-03)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6595602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.0891  2.0891  2.1836  2.1068  1.7141  1.7141  1.1689  1.1689  1.0974  1.0974
  0.7861  0.7861  0.8280  0.7919  0.7919  0.5916  0.5916  0.6217  0.5799  0.5799
  0.5031  0.5031  0.4443  0.4443  0.2991  0.2991  0.2695  0.2695  0.3307  0.3307
  0.3536  0.3879  0.3879  0.4427  0.4427  0.4031  0.4390

  free energy =  -0.143481181454E+04  energy without entropy=  -0.143482144371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0759
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4391: real time    2.4394
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5157: real time    2.5434

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5726369E-04  (-0.8909763E-04)
 number of electron     896.0000285 magnetization 
 augmentation part      199.6595602 magnetization 

  free energy =  -0.143481187180E+04  energy without entropy=  -0.143482149538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17158.26476-16881.57077-17219.27242   -53.08125  -497.65632  -287.65724
  Hartree  2614.29146  2832.74664  2523.35004   -75.85456  -401.39431  -212.54375
  E(xc)   -3990.11211 -3989.95536 -3992.48695    -0.12001    -1.32448     2.45351
  Local    2247.34176  1754.29328  2407.56924   139.40187   904.34549   496.22451
  n-local -2673.25570 -2673.25570 -2673.25570     0.00000     0.00000     0.00000
  augment  1408.44826  1408.44826  1408.44826     0.00000     0.00000     0.00000
  Kinetic 10503.92972 10507.97729 10497.88553    -1.33616    -5.73528     9.01291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.25285   -16.94784   -23.39348     9.00990    -1.76490     7.48994
  in kB     -16.51785   -12.03904   -16.61775     6.40026    -1.25371     5.32054
  external pressure =      -15.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.60 kB
  Total+kin.     0.474       6.254       4.058       8.020       2.458       2.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.81187180 eV

  energy  without entropy=    -1434.82149538  energy(sigma->0) =    -1434.81507966
 
 d Force =-0.9657881E-01[-0.235E+00, 0.416E-01]  d Energy =-0.9659621E-01 0.174E-04
 d Force = 0.1098316E+02[ 0.883E+01, 0.131E+02]  d Ewald  = 0.1098382E+02-0.667E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0874: real time    0.1209


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.811872  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.413184 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5335: real time    0.6833
    FEWALD:  cpu time    0.0079: real time    0.0109

 real space projection operators:
  total allocation   :      36875.95 KBytes
  max/ min on nodes  :       4641.33       4551.33

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7512: real time   16.1143


--------------------------------------- Iteration   4118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0667
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7512: real time    3.7516
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8873: real time    3.9123

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1357178E+00  (-0.7814732E-02)
 number of electron     896.0000491 magnetization 
 augmentation part      199.6726392 magnetization 

  free energy =  -0.143467609670E+04  energy without entropy=  -0.143468048186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0671
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6337: real time    3.6341
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0581: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.7983

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1140708E-01  (-0.1217077E-01)
 number of electron     896.0000491 magnetization 
 augmentation part      199.6720378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2470  2.1094  2.1094  1.9918  1.7247  1.7247  1.2254  1.2254  1.0786  1.0786
  0.8708  0.8708  0.8024  0.8024  0.5707  0.5707  0.7982  0.6907  0.6907  0.6385
  0.2180  0.4834  0.4834  0.2507  0.4790  0.4790  0.5599  0.3137  0.3137  0.3230
  0.3230  0.4048  0.4048  0.4501  0.4501  0.3979  0.3979  0.4400  0.4400

  free energy =  -0.143468750377E+04  energy without entropy=  -0.143469190877E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0799
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4140: real time    3.4143
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5592: real time    3.5914

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5177267E-03  (-0.6787785E-03)
 number of electron     896.0000491 magnetization 
 augmentation part      199.6712152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.2433  2.1278  1.8981  1.8981  1.7187  1.7187  1.3825  1.0870  1.0870  0.8010
  0.8010  0.6127  0.6127  0.7785  0.7785  0.7540  0.7540  0.4654  0.4654  0.2175
  0.5695  0.5064  0.5064  0.2871  0.3248  0.3248  0.4014  0.4014  0.3719  0.3719
  0.4617  0.4617  0.4405  0.4405  0.3839

  free energy =  -0.143468802150E+04  energy without entropy=  -0.143469265208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0713
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3504: real time    2.3546
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4226: real time    2.4537

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5636126E-04  (-0.8454653E-04)
 number of electron     896.0000491 magnetization 
 augmentation part      199.6712152 magnetization 

  free energy =  -0.143468807786E+04  energy without entropy=  -0.143469259241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5591: real time    0.5593
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.05773-16884.16036-17215.20392   -48.83266  -494.37857  -291.04225
  Hartree  2604.41665  2829.65519  2524.45351   -76.37856  -398.08451  -217.98060
  E(xc)   -3990.47763 -3990.07424 -3992.60986    -0.35284    -1.40290     2.55222
  Local    2271.00671  1760.81314  2403.45447   137.37065   897.20939   505.90293
  n-local -2674.52372 -2674.52372 -2674.52372     0.00000     0.00000     0.00000
  augment  1408.32785  1408.32785  1408.32785     0.00000     0.00000     0.00000
  Kinetic 10505.38062 10508.09560 10499.30962    -1.31575    -5.53766     7.94396
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.55873   -17.49801   -22.42352    10.49084    -2.19426     7.37624
  in kB     -16.02478   -12.42985   -15.92873     7.45226    -1.55871     5.23977
  external pressure =      -14.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      3.85 kB
  Total+kin.     1.005       5.664       4.888       8.814       2.112       2.777


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.68807786 eV

  energy  without entropy=    -1434.69259241  energy(sigma->0) =    -1434.68958271
 
 d Force =-0.1237292E+00[-0.261E+00, 0.137E-01]  d Energy =-0.1237939E+00 0.647E-04
 d Force = 0.1131380E+02[ 0.918E+01, 0.134E+02]  d Ewald  = 0.1131429E+02-0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.688078  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.289390 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5420: real time    0.6410
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36878.20 KBytes
  max/ min on nodes  :       4641.47       4553.72

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.6119: real time   15.9101


--------------------------------------- Iteration   4119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0639
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7972: real time    3.7977
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9307: real time    3.9536

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1553245E+00  (-0.6369955E-02)
 number of electron     896.0000542 magnetization 
 augmentation part      199.6849913 magnetization 

  free energy =  -0.143453269700E+04  energy without entropy=  -0.143453036179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0702
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6441: real time    3.6445
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7776: real time    3.8110

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1088495E-01  (-0.1151190E-01)
 number of electron     896.0000542 magnetization 
 augmentation part      199.6814860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.2753  2.1406  1.8752  1.8752  1.7487  1.7487  1.4970  1.1714  1.1714  0.8043
  0.8043  0.8392  0.8392  0.7821  0.7821  0.6713  0.6713  0.4815  0.4815  0.5321
  0.5321  0.2209  0.5774  0.5774  0.2790  0.4580  0.4580  0.3324  0.3324  0.3709
  0.3709  0.4088  0.4088  0.4387  0.4387  0.3787  0.4279

  free energy =  -0.143454358195E+04  energy without entropy=  -0.143454128754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0656
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3616: real time    3.3619
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5025: real time    3.5246

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4366374E-03  (-0.6151992E-03)
 number of electron     896.0000542 magnetization 
 augmentation part      199.6823435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2738  2.1410  1.8684  1.8684  1.7640  1.7640  1.5104  1.1726  1.1726  0.8091
  0.8091  0.8722  0.8722  0.7757  0.7757  0.5197  0.5197  0.6627  0.6627  0.5347
  0.5347  0.5893  0.5416  0.2315  0.4668  0.4668  0.2903  0.2903  0.2937  0.4206
  0.4206  0.4345  0.4345  0.3751  0.3837  0.3837  0.4020  0.4020

  free energy =  -0.143454401859E+04  energy without entropy=  -0.143454165425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0661
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2838: real time    2.2845
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3576: real time    2.3781

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3965854E-04  (-0.6366048E-04)
 number of electron     896.0000542 magnetization 
 augmentation part      199.6823435 magnetization 

  free energy =  -0.143454405825E+04  energy without entropy=  -0.143454171147E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5542: real time    0.5543
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0645: real time    0.0645
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17184.83396-16886.51052-17210.77172   -44.23134  -490.47840  -292.75521
  Hartree  2593.75118  2825.90486  2526.14887   -76.35748  -394.50156  -222.38601
  E(xc)   -3990.87553 -3990.20320 -3992.72995    -0.57475    -1.48781     2.64526
  Local    2296.38983  1767.85547  2398.29515   134.23363   889.16936   512.84977
  n-local -2675.94959 -2675.94959 -2675.94959     0.00000     0.00000     0.00000
  augment  1408.18738  1408.18738  1408.18738     0.00000     0.00000     0.00000
  Kinetic 10507.03829 10508.10917 10500.90261    -1.22339    -5.29632     6.94111
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.92388   -18.23791   -21.54872    11.84667    -2.59473     7.29491
  in kB     -15.57381   -12.95545   -15.30731     8.41538    -1.84319     5.18200
  external pressure =      -14.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.03 kB
  Total+kin.     1.501       4.957       5.630       9.544       1.766       2.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.54405825 eV

  energy  without entropy=    -1434.54171147  energy(sigma->0) =    -1434.54327599
 
 d Force =-0.1437824E+00[-0.280E+00,-0.787E-02]  d Energy =-0.1440196E+00 0.237E-03
 d Force = 0.1169348E+02[ 0.958E+01, 0.138E+02]  d Ewald  = 0.1169381E+02-0.330E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0019: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.544058  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.145371 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5418: real time    0.5932
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36873.56 KBytes
  max/ min on nodes  :       4639.92       4555.12

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.5274: real time   15.7446


--------------------------------------- Iteration   4120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0931
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7231: real time    3.7235
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0621: real time    0.0624
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8569: real time    3.9127

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1663399E+00  (-0.6256455E-02)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6946003 magnetization 

  free energy =  -0.143437767873E+04  energy without entropy=  -0.143436706311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0890
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6708: real time    3.6713
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8576

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1049502E-01  (-0.1117361E-01)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6948876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2307  2.1452  1.8895  1.8069  1.8069  1.6416  1.0347  1.0347  0.9121  0.9121
  0.9200  0.9200  0.6755  0.6755  0.7692  0.7692  0.6371  0.6371  0.4798  0.4798
  0.2403  0.4485  0.4485  0.5125  0.3699  0.3699  0.4139  0.4139  0.3246  0.3246
  0.3622  0.3622  0.4516  0.3872  0.4009

  free energy =  -0.143438817375E+04  energy without entropy=  -0.143437762759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0921
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4137: real time    3.4140
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5715: real time    3.6023

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4436584E-03  (-0.5896035E-03)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6946146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8056
  2.2301  2.1440  1.8945  1.7935  1.7935  1.6377  1.0572  1.0491  1.0491  1.0008
  1.0008  0.6704  0.6704  0.8173  0.7408  0.7408  0.6402  0.6402  0.4804  0.4804
  0.5509  0.5357  0.5357  0.2372  0.4467  0.4467  0.3700  0.3700  0.4038  0.4038
  0.3256  0.3256  0.3551  0.3551  0.4224  0.3847

  free energy =  -0.143438861741E+04  energy without entropy=  -0.143437809866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0711
    SETDIJ:  cpu time    0.0240: real time    0.0254
     EDDAV:  cpu time    2.3029: real time    2.3033
       DOS:  cpu time    0.0023: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    2.3735: real time    2.4044

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2461514E-04  (-0.6454022E-04)
 number of electron     896.0000454 magnetization 
 augmentation part      199.6946146 magnetization 

  free energy =  -0.143438864203E+04  energy without entropy=  -0.143437803879E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.2017: real time    0.2018
    FORCOR:  cpu time    0.0638: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.54895-16888.66879-17206.03387   -39.31222  -485.97275  -292.74976
  Hartree  2582.23498  2822.55238  2528.68197   -75.69271  -390.68553  -225.86553
  E(xc)   -3991.28081 -3990.32489 -3992.82585    -0.78068    -1.57389     2.73221
  Local    2323.69476  1774.48331  2392.02387   129.88203   880.34175   517.11065
  n-local -2677.51561 -2677.51561 -2677.51561     0.00000     0.00000     0.00000
  augment  1408.07353  1408.07353  1408.07353     0.00000     0.00000     0.00000
  Kinetic 10508.83472 10508.00149 10502.62883    -1.05821    -5.02734     6.03408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.13886   -19.03005   -20.59861    13.03820    -2.91776     7.26165
  in kB     -15.01616   -13.51815   -14.63239     9.26179    -2.07266     5.15837
  external pressure =      -14.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.25 kB
  Total+kin.     2.111       4.231       6.405      10.190       1.457       2.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.38864203 eV

  energy  without entropy=    -1434.37803879  energy(sigma->0) =    -1434.38510761
 
 d Force =-0.1551569E+00[-0.289E+00,-0.209E-01]  d Energy =-0.1554162E+00 0.259E-03
 d Force = 0.1213489E+02[ 0.100E+02, 0.142E+02]  d Ewald  = 0.1213505E+02-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.388642  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.989955 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5317: real time    0.5721
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4639.92       4554.56

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.5752: real time   15.8645


--------------------------------------- Iteration   4121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0754
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.7906: real time    3.7910
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9228: real time    3.9584

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1680320E+00  (-0.6673085E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7105394 magnetization 

  free energy =  -0.143422058546E+04  energy without entropy=  -0.143420085144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0641
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6638: real time    3.6641
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8247

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1027902E-01  (-0.1085501E-01)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7096329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2365  2.1438  1.8931  1.8185  1.8185  1.6522  1.1042  1.1042  1.0471  1.0471
  1.0714  0.7331  0.7331  0.9221  0.7266  0.7266  0.6793  0.6793  0.5905  0.5905
  0.5564  0.2474  0.4785  0.4785  0.4514  0.4514  0.3421  0.3421  0.4979  0.3933
  0.3933  0.3306  0.3489  0.3489  0.3682  0.3682  0.4267  0.3951

  free energy =  -0.143423086448E+04  energy without entropy=  -0.143421110643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1090
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3353: real time    3.3357
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4679: real time    3.5413

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4589807E-03  (-0.5524503E-03)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7093807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.2266  2.1444  1.8853  1.8853  1.7023  1.7023  1.2156  1.2156  1.0796  1.0796
  1.1133  0.7405  0.7405  0.8036  0.8036  0.8055  0.7148  0.7148  0.6327  0.6327
  0.4700  0.4700  0.3423  0.3423  0.2409  0.4640  0.4640  0.5256  0.4103  0.4103
  0.3279  0.3933  0.3933  0.3498  0.3498  0.3839  0.3839  0.4527  0.4392

  free energy =  -0.143423132346E+04  energy without entropy=  -0.143421176239E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2596: real time    2.2598
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3247: real time    2.3549

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4466765E-04  (-0.5948379E-04)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7093807 magnetization 

  free energy =  -0.143423136813E+04  energy without entropy=  -0.143421173535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17215.13677-16890.71011-17201.04808   -34.12631  -480.87770  -291.02440
  Hartree  2570.06125  2819.12888  2531.28848   -74.49200  -386.61792  -228.01959
  E(xc)   -3991.67650 -3990.42443 -3992.88126    -0.96950    -1.65799     2.81127
  Local    2352.61744  1781.20652  2385.46480   124.44562   870.75922   518.25950
  n-local -2679.19179 -2679.19179 -2679.19179     0.00000     0.00000     0.00000
  augment  1408.02239  1408.02239  1408.02239     0.00000     0.00000     0.00000
  Kinetic 10510.72791 10507.78504 10504.46618    -0.80246    -4.70769     5.23722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.20754   -19.81498   -19.51077    14.05535    -3.10207     7.26400
  in kB     -14.35459   -14.07573   -13.85963     9.98433    -2.20358     5.16004
  external pressure =      -14.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.54 kB
  Total+kin.     2.833       3.529       7.259      10.749       1.229       2.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.23136813 eV

  energy  without entropy=    -1434.21173535  energy(sigma->0) =    -1434.22482387
 
 d Force =-0.1569822E+00[-0.289E+00,-0.247E-01]  d Energy =-0.1572739E+00 0.292E-03
 d Force = 0.1264341E+02[ 0.106E+02, 0.147E+02]  d Ewald  = 0.1264341E+02-0.299E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.231368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.832681 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5311: real time    0.5779
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4637.81       4556.11

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.011
     LOOP+:  cpu time   15.4724: real time   15.7533


--------------------------------------- Iteration   4122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0670
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8226: real time    3.8229
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9534: real time    3.9803

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1603719E+00  (-0.7839578E-02)
 number of electron     896.0000294 magnetization 
 augmentation part      199.7266978 magnetization 

  free energy =  -0.143407095156E+04  energy without entropy=  -0.143404145275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0693
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6546: real time    3.6550
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7856: real time    3.8199

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1092252E-01  (-0.1166317E-01)
 number of electron     896.0000293 magnetization 
 augmentation part      199.7212892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.0225  2.0225  2.0124  2.0124  1.9126  1.4975  1.3543  1.3543  0.8131  0.8131
  0.9388  0.9388  0.7659  0.7659  0.8425  0.6153  0.6153  0.5778  0.5778  0.5882
  0.2307  0.4256  0.4256  0.4905  0.4905  0.3351  0.3351  0.4244  0.4244  0.3571
  0.3571  0.4260  0.3788  0.3788  0.3964  0.3964

  free energy =  -0.143408187408E+04  energy without entropy=  -0.143405263193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0849
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4949: real time    3.4953
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6248: real time    3.6742

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4911881E-03  (-0.6462988E-03)
 number of electron     896.0000293 magnetization 
 augmentation part      199.7248325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.1174  2.0501  2.0501  1.9304  1.9304  1.6095  1.3567  1.3567  0.9926  0.9926
  0.8900  0.8900  0.8170  0.7208  0.7208  0.5854  0.5854  0.6466  0.6466  0.2418
  0.5365  0.5365  0.4331  0.4331  0.3388  0.3388  0.4483  0.4483  0.4496  0.4496
  0.3596  0.3596  0.4222  0.3597  0.3597  0.3840  0.3840

  free energy =  -0.143408236527E+04  energy without entropy=  -0.143405290374E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0818
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4271: real time    2.4273
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.5005: real time    2.5372

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.1897890E-05  (-0.8394151E-04)
 number of electron     896.0000293 magnetization 
 augmentation part      199.7248325 magnetization 

  free energy =  -0.143408236717E+04  energy without entropy=  -0.143405310630E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5551: real time    0.5552
    STRESS:  cpu time    0.1951: real time    0.1951
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.50742-16892.73597-17195.87116   -28.74042  -475.20622  -287.62084
  Hartree  2557.07279  2815.63715  2534.00305   -72.64049  -382.31661  -229.16092
  E(xc)   -3992.06590 -3990.52173 -3992.91503    -1.13220    -1.73689     2.88218
  Local    2383.06789  1787.94395  2378.35811   117.90355   860.41667   516.60556
  n-local -2680.92298 -2680.92298 -2680.92298     0.00000     0.00000     0.00000
  augment  1407.97099  1407.97099  1407.97099     0.00000     0.00000     0.00000
  Kinetic 10512.58553 10507.46024 10506.34431    -0.47166    -4.35160     4.56289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43057   -20.79982   -18.66417    14.91879    -3.19465     7.26887
  in kB     -13.80267   -14.77532   -13.25825    10.59769    -2.26935     5.16350
  external pressure =      -13.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.69 kB
  Total+kin.     3.451       2.704       7.922      11.244       1.050       2.323


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.08236717 eV

  energy  without entropy=    -1434.05310630  energy(sigma->0) =    -1434.07261355
 
 d Force =-0.1490267E+00[-0.280E+00,-0.184E-01]  d Energy =-0.1490010E+00-0.258E-04
 d Force = 0.1321992E+02[ 0.112E+02, 0.152E+02]  d Ewald  = 0.1321981E+02 0.110E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1226


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.082367  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.683680 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5243: real time    0.6570
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4635.14       4556.81

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.8459: real time   16.2463


--------------------------------------- Iteration   4123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0775
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.7421: real time    3.7423
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8707: real time    3.9120

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1425706E+00  (-0.8015876E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7355488 magnetization 

  free energy =  -0.143393979468E+04  energy without entropy=  -0.143390006098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0745
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6284: real time    3.6287
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.7971

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1094946E-01  (-0.1157787E-01)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7318710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.1725  2.1725  1.9990  1.9990  1.7192  1.7192  1.4160  1.4160  0.8723  0.8723
  0.9508  0.9508  0.9698  0.9124  0.7799  0.7799  0.7959  0.5839  0.5839  0.5981
  0.5260  0.5260  0.2795  0.2795  0.5173  0.5173  0.4058  0.4058  0.4329  0.4329
  0.3095  0.3763  0.3763  0.3506  0.3506  0.4009  0.4009  0.4088  0.3610

  free energy =  -0.143395074413E+04  energy without entropy=  -0.143391120746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1031
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.3753: real time    3.3757
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5503: real time    3.5758

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4547679E-03  (-0.5874527E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7332428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8225
  2.0989  2.0989  1.8677  1.8677  1.5266  1.5266  1.5286  1.1370  1.1370  1.1123
  0.9472  0.9472  0.9034  0.7542  0.6640  0.6640  0.6258  0.6258  0.2742  0.2742
  0.4107  0.4107  0.4668  0.4668  0.3467  0.3467  0.4928  0.4928  0.3619  0.3619
  0.3737  0.3737  0.4300  0.4300  0.4395

  free energy =  -0.143395119890E+04  energy without entropy=  -0.143391154319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    2.4121: real time    2.4123
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4859: real time    2.5053

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.4029976E-04  (-0.8077737E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7332428 magnetization 

  free energy =  -0.143395123920E+04  energy without entropy=  -0.143391151891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0563
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.54703-16894.86998-17190.55708   -23.23619  -468.97255  -282.62324
  Hartree  2543.33019  2811.78316  2537.11455   -70.15746  -377.93954  -229.03093
  E(xc)   -3992.45144 -3990.61798 -3992.92369    -1.26645    -1.80966     2.94295
  Local    2414.75842  1795.02631  2370.37354   110.30340   849.48142   511.94559
  n-local -2682.65357 -2682.65357 -2682.65357     0.00000     0.00000     0.00000
  augment  1407.86521  1407.86521  1407.86521     0.00000     0.00000     0.00000
  Kinetic 10514.34279 10507.00933 10508.19591    -0.06795    -3.94996     4.01093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98691   -22.08900   -18.21661    15.57534    -3.19029     7.24530
  in kB     -13.48750   -15.69110   -12.94032    11.06407    -2.26625     5.14676
  external pressure =      -14.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.60 kB
  Total+kin.     3.839       1.681       8.284      11.642       0.926       2.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.95123920 eV

  energy  without entropy=    -1433.91151891  energy(sigma->0) =    -1433.93799910
 
 d Force =-0.1311734E+00[-0.260E+00,-0.259E-02]  d Energy =-0.1311280E+00-0.454E-04
 d Force = 0.1386006E+02[ 0.119E+02, 0.159E+02]  d Ewald  = 0.1385988E+02 0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.951239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.552552 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5253: real time    0.5763
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4633.45       4561.88

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.6134: real time   15.8505


--------------------------------------- Iteration   4124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0691
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7606: real time    3.7610
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8942: real time    3.9220

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1138689E+00  (-0.6026746E-02)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7426239 magnetization 

  free energy =  -0.143383732996E+04  energy without entropy=  -0.143378756468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0668
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6290: real time    3.6294
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7686: real time    3.7925

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1004279E-01  (-0.1083677E-01)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7430434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8250
  2.0907  2.0494  2.0494  1.8603  1.8603  1.5703  1.3307  1.3307  1.2069  1.0963
  0.9280  0.9280  0.8837  0.7736  0.7736  0.6452  0.6452  0.6813  0.5924  0.5924
  0.2722  0.2722  0.4256  0.4256  0.5236  0.4732  0.4732  0.3924  0.3924  0.3378
  0.3378  0.3744  0.3744  0.3731  0.3731  0.3988  0.4157

  free energy =  -0.143384737275E+04  energy without entropy=  -0.143379717937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0755
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4586: real time    3.4590
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5913: real time    3.6310

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3305073E-03  (-0.6027403E-03)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7432482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.0412  2.0412  2.0381  1.7900  1.7900  1.7545  1.3346  1.3346  1.1512  1.1512
  0.9313  0.9313  0.6899  0.6899  0.8360  0.8360  0.7649  0.7649  0.6070  0.6070
  0.2586  0.2586  0.4104  0.4104  0.4949  0.4949  0.3942  0.3942  0.3617  0.3617
  0.3459  0.3459  0.4455  0.4455  0.3744  0.3744  0.3896  0.4193

  free energy =  -0.143384770326E+04  energy without entropy=  -0.143379776615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0724
    SETDIJ:  cpu time    0.0244: real time    0.0248
     EDDAV:  cpu time    2.2715: real time    2.2717
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3354: real time    2.3713

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1441162E-04  (-0.6090232E-04)
 number of electron     896.0000265 magnetization 
 augmentation part      199.7432482 magnetization 

  free energy =  -0.143384771767E+04  energy without entropy=  -0.143379776896E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0410: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.12095-16897.25333-17185.15316   -17.70720  -462.19382  -276.15270
  Hartree  2528.88222  2807.80413  2540.40345   -67.01654  -372.93217  -228.05985
  E(xc)   -3992.80211 -3990.68442 -3992.88442    -1.37591    -1.87585     2.99092
  Local    2447.66590  1802.44887  2361.96925   101.67217   837.39465   504.84998
  n-local -2684.29017 -2684.29017 -2684.29017     0.00000     0.00000     0.00000
  augment  1407.78404  1407.78404  1407.78404     0.00000     0.00000     0.00000
  Kinetic 10515.95490 10506.42558 10510.02123     0.42295    -3.49520     3.58413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.55765   -23.39680   -17.78128    15.99547    -3.10239     7.21248
  in kB     -13.18258   -16.62011   -12.63108    11.36251    -2.20381     5.12345
  external pressure =      -14.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.50 kB
  Total+kin.     4.222       0.663       8.621      11.923       0.848       2.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.84771767 eV

  energy  without entropy=    -1433.79776896  energy(sigma->0) =    -1433.83106810
 
 d Force =-0.1033154E+00[-0.230E+00, 0.232E-01]  d Energy =-0.1035215E+00 0.206E-03
 d Force = 0.1455323E+02[ 0.126E+02, 0.165E+02]  d Ewald  = 0.1455306E+02 0.173E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1796


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.847718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.449030 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5350: real time    0.6255
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4635.84       4565.53

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5387: real time   15.9446


--------------------------------------- Iteration   4125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0796
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7402: real time    3.7406
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8726: real time    3.9124

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7752629E-01  (-0.5635540E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7537229 magnetization 

  free energy =  -0.143377017697E+04  energy without entropy=  -0.143371002482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0894
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6278: real time    3.6282
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7645: real time    3.8130

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9878748E-02  (-0.1058270E-01)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7493479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.0450  2.0450  1.9238  1.7760  1.7760  1.5183  1.2447  1.2447  1.0110  1.0110
  0.8215  0.8215  0.8849  0.7345  0.7345  0.6327  0.6327  0.6417  0.6417  0.2126
  0.4280  0.4280  0.3483  0.3483  0.2913  0.2913  0.4029  0.4029  0.4820  0.4820
  0.4428  0.4428  0.3631  0.3631  0.3799

  free energy =  -0.143378005571E+04  energy without entropy=  -0.143372017372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0810
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3591: real time    3.3596
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5021: real time    3.5353

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4219823E-03  (-0.5881889E-03)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7522279 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.0451  2.0451  1.8753  1.8753  1.6430  1.6430  1.2529  1.2529  1.0283  1.0283
  0.8359  0.8359  0.8967  0.6596  0.6596  0.7350  0.7350  0.6063  0.6063  0.2188
  0.5250  0.5250  0.5338  0.2737  0.3450  0.3450  0.4197  0.4197  0.3983  0.3983
  0.3136  0.4414  0.4414  0.3678  0.3678  0.3907

  free energy =  -0.143378047770E+04  energy without entropy=  -0.143372061450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0688
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3446: real time    2.3448
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4161: real time    2.4411

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2446499E-04  (-0.6653195E-04)
 number of electron     896.0000320 magnetization 
 augmentation part      199.7522279 magnetization 

  free energy =  -0.143378050216E+04  energy without entropy=  -0.143372069100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.07200-16900.03543-17179.70156   -12.25557  -454.88980  -268.36363
  Hartree  2513.92088  2803.47614  2543.97208   -63.46659  -367.92256  -226.01011
  E(xc)   -3993.09387 -3990.71764 -3992.79802    -1.44975    -1.92758     3.02671
  Local    2481.42630  1810.56162  2353.00077    92.48595   824.83529   495.21861
  n-local -2685.86118 -2685.86118 -2685.86118     0.00000     0.00000     0.00000
  augment  1407.75959  1407.75959  1407.75959     0.00000     0.00000     0.00000
  Kinetic 10517.27596 10505.74060 10511.76972     0.95622    -2.99754     3.27542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.27580   -24.70778   -17.49008    16.27026    -2.90220     7.14700
  in kB     -12.98236   -17.55137   -12.42422    11.55771    -2.06160     5.07693
  external pressure =      -14.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.34 kB
  Total+kin.     4.505      -0.340       8.842      12.155       0.840       2.182


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.78050216 eV

  energy  without entropy=    -1433.72069100  energy(sigma->0) =    -1433.76056511
 
 d Force =-0.6687184E-01[-0.192E+00, 0.583E-01]  d Energy =-0.6721551E-01 0.344E-03
 d Force = 0.1528202E+02[ 0.133E+02, 0.172E+02]  d Ewald  = 0.1528185E+02 0.169E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.780502  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.381815 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5335: real time    0.5978
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4635.98       4566.23

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5289: real time   15.9591


--------------------------------------- Iteration   4126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0679
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7812: real time    3.7816
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    3.9177: real time    3.9450

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3425504E-01  (-0.6846477E-02)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7603679 magnetization 

  free energy =  -0.143374622265E+04  energy without entropy=  -0.143367790676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0719
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5903: real time    3.5913
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7217: real time    3.7574

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1065044E-01  (-0.1124371E-01)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7595189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8091
  2.0514  2.0514  1.9034  1.9034  1.8141  1.4881  1.2776  1.2776  1.0809  1.0809
  0.9029  0.9029  0.7861  0.7861  0.8878  0.7466  0.7466  0.6243  0.6243  0.6787
  0.2228  0.2671  0.3498  0.3498  0.4032  0.4032  0.5270  0.5068  0.5068  0.4480
  0.4480  0.4115  0.4115  0.3293  0.4185  0.3803  0.3803  0.3662

  free energy =  -0.143375687309E+04  energy without entropy=  -0.143368839774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0767
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4057: real time    3.4062
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5391: real time    3.5794

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4766818E-03  (-0.6074963E-03)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7597565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.0740  2.0740  1.8410  1.8410  1.7832  1.7832  1.2843  1.2843  1.0746  1.0746
  0.7880  0.7880  0.9042  0.9042  0.8863  0.7407  0.7407  0.6575  0.6575  0.6699
  0.2009  0.4759  0.4759  0.2775  0.3518  0.3518  0.5279  0.5063  0.5063  0.4078
  0.4078  0.4205  0.4205  0.3361  0.4147  0.4147  0.3681  0.3681  0.3764

  free energy =  -0.143375734978E+04  energy without entropy=  -0.143368898845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0758
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.3984: real time    2.3987
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4618: real time    2.5022

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5127259E-04  (-0.7015898E-04)
 number of electron     896.0000355 magnetization 
 augmentation part      199.7597565 magnetization 

  free energy =  -0.143375740105E+04  energy without entropy=  -0.143368900354E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.22181-16903.37003-17174.24122    -6.98982  -447.08772  -259.43627
  Hartree  2499.01756  2798.86613  2547.59868   -59.57895  -362.73823  -223.21331
  E(xc)   -3993.32204 -3990.70902 -3992.65435    -1.49233    -1.96897     3.04991
  Local    2515.27952  1819.43017  2343.76901    82.87525   811.62173   483.59416
  n-local -2687.30012 -2687.30012 -2687.30012     0.00000     0.00000     0.00000
  augment  1407.79373  1407.79373  1407.79373     0.00000     0.00000     0.00000
  Kinetic 10518.25871 10504.94002 10513.36056     1.52738    -2.44350     3.07516
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.12593   -25.98059   -17.30518    16.34154    -2.61669     7.06966
  in kB     -12.87590   -18.45553   -12.29288    11.60835    -1.85879     5.02199
  external pressure =      -14.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.12 kB
  Total+kin.     4.697      -1.302       8.974      12.296       0.884       2.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.75740105 eV

  energy  without entropy=    -1433.68900354  energy(sigma->0) =    -1433.73460188
 
 d Force =-0.2289656E-01[-0.146E+00, 0.101E+00]  d Energy =-0.2310111E-01 0.205E-03
 d Force = 0.1602397E+02[ 0.141E+02, 0.180E+02]  d Ewald  = 0.1602387E+02 0.999E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.757401  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.358714 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5374: real time    0.6286
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4632.47       4567.78

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6165: real time   15.9275


--------------------------------------- Iteration   4127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0940
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.7413: real time    3.7418
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8734: real time    3.9278

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1599930E-01  (-0.6819064E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7679820 magnetization 

  free energy =  -0.143377334908E+04  energy without entropy=  -0.143369855907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0703
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6063: real time    3.6067
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7385: real time    3.7736

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1107898E-01  (-0.1177222E-01)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7645579 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.2554  1.9355  1.8887  1.6927  1.5264  1.3678  1.3678  1.2850  0.8127  0.8127
  0.9522  0.9522  0.8561  0.8561  0.8181  0.7322  0.7322  0.7523  0.5480  0.5480
  0.2380  0.2380  0.5275  0.5275  0.4574  0.4574  0.4873  0.4873  0.3653  0.3653
  0.3309  0.3309  0.3318  0.4047  0.4047  0.3634

  free energy =  -0.143378442806E+04  energy without entropy=  -0.143370938133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0714
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.4929: real time    3.4933
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6287: real time    3.6633

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4643288E-03  (-0.6365868E-03)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7632493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.2563  2.0577  1.8200  1.6043  1.6043  1.4572  1.4572  1.3143  0.9892  0.9892
  0.8337  0.8337  0.8803  0.8803  0.8419  0.7212  0.7212  0.6787  0.6787  0.6030
  0.5779  0.4360  0.4360  0.2276  0.2482  0.4835  0.4835  0.4287  0.4287  0.3686
  0.3686  0.3288  0.3288  0.3328  0.4328  0.4075  0.3680

  free energy =  -0.143378489239E+04  energy without entropy=  -0.143371027714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0753
    SETDIJ:  cpu time    0.0243: real time    0.0252
     EDDAV:  cpu time    2.3601: real time    2.3603
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4241: real time    2.4635

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.2555612E-04  (-0.7589761E-04)
 number of electron     896.0000285 magnetization 
 augmentation part      199.7632493 magnetization 

  free energy =  -0.143378491794E+04  energy without entropy=  -0.143371006132E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.37455-16907.40696-17168.80820    -2.02017  -438.82314  -249.57123
  Hartree  2483.67653  2793.73454  2551.04150   -55.25285  -357.17312  -219.46208
  E(xc)   -3993.49616 -3990.67775 -3992.47078    -1.49634    -1.99889     3.06098
  Local    2549.28388  1829.18457  2334.35193    72.88858   797.56153   469.96535
  n-local -2688.51880 -2688.51880 -2688.51880     0.00000     0.00000     0.00000
  augment  1407.79613  1407.79613  1407.79613     0.00000     0.00000     0.00000
  Kinetic 10518.82893 10504.07515 10514.75594     2.09169    -1.84373     2.94026
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.43552   -27.44461   -17.48377    16.21090    -2.27736     6.93329
  in kB     -13.09582   -19.49550   -12.41974    11.51555    -1.61774     4.92512
  external pressure =      -15.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.67 kB
  Total+kin.     4.565      -2.387       8.839      12.345       0.959       2.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.78491794 eV

  energy  without entropy=    -1433.71006132  energy(sigma->0) =    -1433.75996573
 
 d Force = 0.2766641E-01[-0.947E-01, 0.150E+00]  d Energy = 0.2751689E-01 0.150E-03
 d Force = 0.1675620E+02[ 0.148E+02, 0.187E+02]  d Ewald  = 0.1675617E+02 0.293E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1137


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.784918  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.386231 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5362: real time    0.5805
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4634.58       4570.88

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6174: real time   15.9254


--------------------------------------- Iteration   4128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0654
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.7428: real time    3.7433
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8775: real time    3.8997

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.7337388E-01  (-0.4252355E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7644506 magnetization 

  free energy =  -0.143385826627E+04  energy without entropy=  -0.143377941854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0690
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6393: real time    3.6397
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8052

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9031303E-02  (-0.9670334E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7632357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.2431  2.0854  1.8323  1.6323  1.6323  1.6784  1.3435  1.3435  1.1127  1.1127
  0.9659  0.9659  0.9081  0.9081  0.7231  0.7231  0.6978  0.6978  0.6999  0.6999
  0.5103  0.5103  0.2206  0.2723  0.3007  0.3007  0.5542  0.5134  0.4708  0.4708
  0.3706  0.3706  0.4258  0.4258  0.3462  0.3462  0.3875  0.4001  0.4734

  free energy =  -0.143386729757E+04  energy without entropy=  -0.143378848220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3288: real time    3.3293
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4710: real time    3.4948

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3370539E-03  (-0.4963724E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7635318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8208
  2.1837  2.1837  1.7651  1.7651  1.7702  1.4696  1.2032  1.2032  1.1391  1.0439
  1.0439  0.8583  0.8583  0.7167  0.7167  0.7184  0.7184  0.5458  0.5458  0.4418
  0.4418  0.2654  0.2937  0.2937  0.3968  0.3968  0.4456  0.4456  0.4994  0.3179
  0.3692  0.3692  0.4351  0.4351  0.4306

  free energy =  -0.143386763462E+04  energy without entropy=  -0.143378904058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0772
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2620: real time    2.2623
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3354: real time    2.3634

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1616313E-04  (-0.5551161E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7635318 magnetization 

  free energy =  -0.143386765079E+04  energy without entropy=  -0.143378906217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0647: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.31626-16912.28156-17163.44178     2.54571  -430.14246  -238.98009
  Hartree  2468.46018  2788.09308  2554.11969   -50.60257  -351.53838  -214.97624
  E(xc)   -3993.59638 -3990.61668 -3992.24699    -1.46438    -2.01319     3.06137
  Local    2582.80097  1840.03903  2325.08157    62.74844   783.05435   454.81936
  n-local -2689.47815 -2689.47815 -2689.47815     0.00000     0.00000     0.00000
  augment  1407.80161  1407.80161  1407.80161     0.00000     0.00000     0.00000
  Kinetic 10518.89390 10503.14420 10515.89498     2.62883    -1.23316     2.84770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.06559   -28.92993   -17.90055    15.85603    -1.87284     6.77210
  in kB     -13.54340   -20.55062   -12.71580    11.26346    -1.33039     4.81062
  external pressure =      -15.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.09 kB
  Total+kin.     4.205      -3.477       8.529      12.282       1.077       2.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.86765079 eV

  energy  without entropy=    -1433.78906217  energy(sigma->0) =    -1433.84145458
 
 d Force = 0.8292269E-01[-0.385E-01, 0.204E+00]  d Energy = 0.8273285E-01 0.190E-03
 d Force = 0.1744993E+02[ 0.155E+02, 0.194E+02]  d Ewald  = 0.1744995E+02-0.176E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.867651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.468963 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5518: real time    0.6270
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4635.14       4573.97

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4391: real time   15.6933


--------------------------------------- Iteration   4129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0721
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7088: real time    3.7092
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8429: real time    3.8735

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1307156E+00  (-0.4855497E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7618168 magnetization 

  free energy =  -0.143399835018E+04  energy without entropy=  -0.143391841205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6207: real time    3.6211
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7619: real time    3.7870

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9142593E-02  (-0.9762454E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7601076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8192
  2.2193  2.0872  1.8449  1.8449  1.7708  1.3816  1.3507  1.2157  1.2157  1.0702
  0.9940  0.9940  0.9187  0.7773  0.7773  0.7328  0.7328  0.4577  0.4577  0.5274
  0.5274  0.5572  0.5572  0.3512  0.3512  0.3033  0.3033  0.2946  0.3204  0.3204
  0.4292  0.4292  0.4624  0.4624  0.4560  0.3867  0.4291

  free energy =  -0.143400749278E+04  energy without entropy=  -0.143392773529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0724
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2958: real time    3.2962
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4267: real time    3.4639

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3635675E-03  (-0.5324438E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7603054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  2.2367  2.0445  1.8695  1.8695  1.5972  1.5972  1.3006  1.3006  1.1063  1.1063
  0.8994  0.8994  0.9839  0.9839  0.7350  0.7350  0.7900  0.5022  0.5022  0.5547
  0.5547  0.3417  0.3417  0.5732  0.5554  0.4328  0.4328  0.4889  0.4889  0.3232
  0.3232  0.2997  0.2997  0.3537  0.3537  0.3419  0.4311  0.4311

  free energy =  -0.143400785635E+04  energy without entropy=  -0.143392809559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0643
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    2.2502: real time    2.2505
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3155: real time    2.3433

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1991417E-04  (-0.5928288E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.7603054 magnetization 

  free energy =  -0.143400787626E+04  energy without entropy=  -0.143392807072E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5663: real time    0.5665
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.81984-16918.10837-17158.18771     6.60526  -421.10516  -227.87956
  Hartree  2453.36977  2781.81902  2557.51272   -45.94694  -345.58614  -210.04621
  E(xc)   -3993.61405 -3990.50480 -3991.96474    -1.40015    -2.01215     3.04968
  Local    2615.57183  1852.25525  2315.37879    52.91937   767.84320   438.67242
  n-local -2690.20956 -2690.20956 -2690.20956     0.00000     0.00000     0.00000
  augment  1407.85486  1407.85486  1407.85486     0.00000     0.00000     0.00000
  Kinetic 10518.53329 10502.18546 10516.72642     3.10701    -0.62616     2.78432
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.94517   -30.33961   -18.52070    15.28456    -1.48641     6.58065
  in kB     -14.16821   -21.55199   -13.15633    10.85751    -1.05588     4.67462
  external pressure =      -16.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.41 kB
  Total+kin.     3.668      -4.508       8.070      12.107       1.180       2.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.00787626 eV

  energy  without entropy=    -1433.92807072  energy(sigma->0) =    -1433.98127441
 
 d Force = 0.1407515E+00[ 0.198E-01, 0.262E+00]  d Energy = 0.1402255E+00 0.526E-03
 d Force = 0.1807640E+02[ 0.162E+02, 0.200E+02]  d Ewald  = 0.1807646E+02-0.649E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.007876  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.609189 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5268: real time    0.5834
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4631.48       4575.94

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3062: real time   15.6150


--------------------------------------- Iteration   4130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0837
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7792: real time    3.7796
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9088: real time    3.9536

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1867660E+00  (-0.7263855E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7571965 magnetization 

  free energy =  -0.143419462233E+04  energy without entropy=  -0.143411584120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.0942
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6456: real time    3.6459
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8009: real time    3.8346

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1073871E-01  (-0.1129876E-01)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7575900 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8254
  2.2821  2.1111  1.7520  1.7520  1.6948  1.3139  1.3139  1.3154  1.0952  1.0952
  0.9865  0.9865  0.7937  0.7937  0.8139  0.7024  0.7024  0.6657  0.2082  0.4018
  0.4018  0.4981  0.4981  0.4785  0.4785  0.3432  0.3432  0.3062  0.3463  0.3463
  0.3524  0.4196  0.4196  0.4493  0.4282

  free energy =  -0.143420536104E+04  energy without entropy=  -0.143412677405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0710
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4077: real time    3.4080
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5474: real time    3.5748

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5026009E-03  (-0.6563342E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7566995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8228
  2.2900  2.0674  1.7534  1.7534  1.6350  1.4582  1.3719  1.3719  0.9968  0.9968
  1.0578  1.0578  0.8065  0.8065  0.8538  0.6895  0.6895  0.4310  0.4310  0.6259
  0.6259  0.2115  0.4992  0.4992  0.3492  0.3492  0.4628  0.4628  0.3042  0.3409
  0.3409  0.3581  0.4233  0.4233  0.4322  0.3941

  free energy =  -0.143420586364E+04  energy without entropy=  -0.143412726287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0670
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3773: real time    2.3775
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4417: real time    2.4751

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5077868E-04  (-0.8192237E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.7566995 magnetization 

  free energy =  -0.143420591442E+04  energy without entropy=  -0.143412730544E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0650: real time    0.0650
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5617: real time    0.5619
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0421
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17372.65112-16924.97557-17153.09618    10.06561  -411.78218  -216.48671
  Hartree  2438.90479  2775.11702  2560.33559   -41.19597  -339.46529  -204.70300
  E(xc)   -3993.54024 -3990.33735 -3991.62340    -1.30469    -2.00063     3.02546
  Local    2646.88092  1865.73998  2306.28180    43.41448   752.15769   421.80059
  n-local -2690.67205 -2690.67205 -2690.67205     0.00000     0.00000     0.00000
  augment  1407.96716  1407.96716  1407.96716     0.00000     0.00000     0.00000
  Kinetic 10517.72799 10501.19952 10517.22587     3.50966    -0.02602     2.73804
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.01404   -31.59278   -19.21269    14.48910    -1.11643     6.37438
  in kB     -14.92750   -22.44219   -13.64789    10.29245    -0.79307     4.52809
  external pressure =      -17.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      1.71 kB
  Total+kin.     2.996      -5.424       7.559      11.806       1.272       1.999


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.20591442 eV

  energy  without entropy=    -1434.12730544  energy(sigma->0) =    -1434.17971142
 
 d Force = 0.1985529E+00[ 0.772E-01, 0.320E+00]  d Energy = 0.1980382E+00 0.515E-03
 d Force = 0.1860696E+02[ 0.167E+02, 0.205E+02]  d Ewald  = 0.1860705E+02-0.907E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.205914  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.807227 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5285: real time    0.6108
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4628.81       4573.83

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6738: real time   16.0124


--------------------------------------- Iteration   4131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0826
    SETDIJ:  cpu time    0.0259: real time    0.0265
     EDDAV:  cpu time    3.8028: real time    3.8031
       DOS:  cpu time    0.0018: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9297: real time    3.9776

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2423471E+00  (-0.7905851E-02)
 number of electron     896.0000174 magnetization 
 augmentation part      199.7528557 magnetization 

  free energy =  -0.143444821075E+04  energy without entropy=  -0.143437253027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0646
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6524: real time    3.6527
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8113

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1119524E-01  (-0.1185804E-01)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7493829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8232
  2.2927  2.0721  1.7558  1.7558  1.7617  1.6874  1.2524  1.2524  1.2009  1.2009
  0.9712  0.9712  0.9198  0.8289  0.8289  0.7168  0.7168  0.7193  0.7193  0.2129
  0.4168  0.4168  0.5266  0.5266  0.3373  0.3373  0.3096  0.3096  0.4629  0.4629
  0.3540  0.3691  0.3691  0.4233  0.4233  0.4743  0.4743  0.4506

  free energy =  -0.143445940599E+04  energy without entropy=  -0.143438366532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0683
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3711: real time    3.3714
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5102: real time    3.5346

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4691383E-03  (-0.6482812E-03)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7475268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.2998  2.0268  1.7270  1.7270  1.7805  1.7433  1.3375  1.3375  1.1815  0.9419
  0.9419  1.0467  1.0467  0.8291  0.8291  0.7634  0.7634  0.7559  0.7559  0.4278
  0.4278  0.2118  0.5602  0.5602  0.2770  0.2770  0.3411  0.3411  0.4451  0.4451
  0.4659  0.4659  0.4748  0.4525  0.4525  0.4088  0.4088  0.3447  0.3714

  free energy =  -0.143445987513E+04  energy without entropy=  -0.143438426874E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0841
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3491: real time    2.3493
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4112: real time    2.4612

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4945816E-04  (-0.8424608E-04)
 number of electron     896.0000173 magnetization 
 augmentation part      199.7475268 magnetization 

  free energy =  -0.143445992459E+04  energy without entropy=  -0.143438420404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0615: real time    0.0615
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5615: real time    0.5616
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17388.57118-16932.94171-17148.23006    12.84452  -402.25351  -205.01158
  Hartree  2424.92001  2767.78643  2562.93140   -36.76801  -333.29186  -199.26292
  E(xc)   -3993.39811 -3990.14118 -3991.24754    -1.17939    -1.96874     2.99142
  Local    2676.50958  1880.59414  2297.36825    34.82461   736.23531   404.78808
  n-local -2690.84078 -2690.84078 -2690.84078     0.00000     0.00000     0.00000
  augment  1408.06958  1408.06958  1408.06958     0.00000     0.00000     0.00000
  Kinetic 10516.44923 10500.12730 10517.26396     3.81446     0.51910     2.66178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.49314   -32.97770   -20.31667    13.53618    -0.75969     6.16678
  in kB     -15.97819   -23.42598   -14.43211     9.61554    -0.53965     4.38062
  external pressure =      -17.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      0.78 kB
  Total+kin.     2.030      -6.433       6.756      11.420       1.355       1.962


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.45992459 eV

  energy  without entropy=    -1434.38420404  energy(sigma->0) =    -1434.43468440
 
 d Force = 0.2540991E+00[ 0.132E+00, 0.376E+00]  d Energy = 0.2540102E+00 0.889E-04
 d Force = 0.1901974E+02[ 0.171E+02, 0.209E+02]  d Ewald  = 0.1901984E+02-0.968E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.459925  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.061237 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5306: real time    0.6043
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4628.81       4578.61

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5809: real time   15.9019


--------------------------------------- Iteration   4132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0643
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.8609: real time    3.8613
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9891: real time    4.0163

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2946101E+00  (-0.6986593E-02)
 number of electron     896.0000383 magnetization 
 augmentation part      199.7383978 magnetization 

  free energy =  -0.143475448526E+04  energy without entropy=  -0.143468285433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0664
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6726: real time    3.6729
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8119: real time    3.8350

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1060188E-01  (-0.1123063E-01)
 number of electron     896.0000382 magnetization 
 augmentation part      199.7375709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.3139  2.0571  1.7353  1.7353  1.6314  1.6314  1.2749  1.2749  0.9572  0.9572
  1.0280  1.0280  0.7440  0.7440  0.8221  0.6055  0.6055  0.6858  0.6858  0.1940
  0.5851  0.4253  0.4253  0.2508  0.4681  0.4681  0.4103  0.4103  0.3286  0.3286
  0.4308  0.4308  0.4656  0.3661  0.3787  0.4043

  free energy =  -0.143476508714E+04  energy without entropy=  -0.143469340902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0743
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3949: real time    3.3952
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5388: real time    3.5636

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3836066E-03  (-0.6024834E-03)
 number of electron     896.0000382 magnetization 
 augmentation part      199.7356353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.3212  2.0599  1.7500  1.7500  1.5901  1.5901  1.3712  1.3712  1.0134  1.0134
  0.9997  0.9997  0.6921  0.6921  0.8338  0.6806  0.6806  0.6822  0.6822  0.4278
  0.4278  0.2053  0.5144  0.4921  0.4921  0.4067  0.4067  0.4416  0.4416  0.2682
  0.2682  0.4659  0.3891  0.3891  0.3460  0.3460  0.3858

  free energy =  -0.143476547075E+04  energy without entropy=  -0.143469401728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0659
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3618: real time    2.3620
       DOS:  cpu time    0.0021: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    2.4254: real time    2.4618

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3210608E-04  (-0.6697850E-04)
 number of electron     896.0000382 magnetization 
 augmentation part      199.7356353 magnetization 

  free energy =  -0.143476550286E+04  energy without entropy=  -0.143469397326E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5625: real time    0.5635
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.34342-16942.03316-17143.65843    14.87211  -392.60763  -193.65251
  Hartree  2411.81064  2759.50990  2565.18594   -32.24100  -326.99693  -193.60333
  E(xc)   -3993.18858 -3989.90561 -3990.83123    -1.02704    -1.91900     2.94835
  Local    2703.84696  1897.24716  2288.93800    26.74246   720.11873   387.72507
  n-local -2690.66334 -2690.66334 -2690.66334     0.00000     0.00000     0.00000
  augment  1408.17403  1408.17403  1408.17403     0.00000     0.00000     0.00000
  Kinetic 10514.81991 10498.98793 10516.87254     3.99255     1.00074     2.55921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.17528   -34.31457   -21.61397    12.33909    -0.40408     5.97679
  in kB     -17.17311   -24.37564   -15.35366     8.76517    -0.28704     4.24566
  external pressure =      -18.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.23 kB
  Total+kin.     0.917      -7.412       5.820      10.877       1.442       1.938


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76550286 eV

  energy  without entropy=    -1434.69397326  energy(sigma->0) =    -1434.74165966
 
 d Force = 0.3057805E+00[ 0.183E+00, 0.428E+00]  d Energy = 0.3055783E+00 0.202E-03
 d Force = 0.1929173E+02[ 0.174E+02, 0.212E+02]  d Ewald  = 0.1929180E+02-0.740E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0113

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.765503  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.366815 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5274: real time    0.6468
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4631.62       4577.77

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7223: real time   16.0777


--------------------------------------- Iteration   4133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7777: real time    3.7780
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9048: real time    3.9391

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3392803E+00  (-0.8429345E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7237088 magnetization 

  free energy =  -0.143510475107E+04  energy without entropy=  -0.143503738828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0703
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6114: real time    3.6117
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.7774

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1164788E-01  (-0.1221124E-01)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7205649 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.3136  1.9533  1.7298  1.7298  1.7384  1.7384  1.3920  1.3920  1.0656  1.0656
  1.0587  1.0587  0.7006  0.7006  0.8313  0.7266  0.7266  0.7130  0.5578  0.5578
  0.2124  0.4836  0.4836  0.2521  0.4053  0.4053  0.4746  0.4746  0.5680  0.5217
  0.3078  0.3298  0.3298  0.4250  0.4250  0.3765  0.3765  0.4345  0.4345

  free energy =  -0.143511639895E+04  energy without entropy=  -0.143504927648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0741
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4459: real time    3.4462
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0094: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6258

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4908994E-03  (-0.6621024E-03)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7222552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1089  1.9983  1.6927  1.6927  1.6472  1.6472  1.3344  1.3344  1.0926  1.0926
  0.7291  0.7291  0.8483  0.7050  0.7050  0.5659  0.5659  0.5826  0.4978  0.4978
  0.5311  0.5311  0.4169  0.4169  0.2273  0.3797  0.3797  0.2802  0.2802  0.3297
  0.3297  0.3164  0.4235  0.4235  0.4173

  free energy =  -0.143511688985E+04  energy without entropy=  -0.143504981924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0723
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3732: real time    2.3734
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4372: real time    2.4649

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4841127E-04  (-0.7573189E-04)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7222552 magnetization 

  free energy =  -0.143511693826E+04  energy without entropy=  -0.143504994089E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.74075-16952.24110-17139.45807    16.08996  -382.93520  -182.59255
  Hartree  2399.90543  2750.99046  2566.98233   -28.16423  -320.72068  -188.08808
  E(xc)   -3992.90953 -3989.62109 -3990.36930    -0.85393    -1.85358     2.89606
  Local    2728.41406  1915.10700  2281.32862    19.88384   704.01082   371.18170
  n-local -2690.20763 -2690.20763 -2690.20763     0.00000     0.00000     0.00000
  augment  1408.31484  1408.31484  1408.31484     0.00000     0.00000     0.00000
  Kinetic 10512.91380 10497.73278 10516.04048     4.03697     1.41507     2.42126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.94127   -35.55623   -23.00020    10.99261    -0.08358     5.81839
  in kB     -18.42759   -25.25766   -16.33838     7.80869    -0.05937     4.13314
  external pressure =      -20.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.25 kB
  Total+kin.    -0.257      -8.329       4.824      10.236       1.509       1.934


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.11693826 eV

  energy  without entropy=    -1435.04994089  energy(sigma->0) =    -1435.09460580
 
 d Force = 0.3519207E+00[ 0.228E+00, 0.476E+00]  d Energy = 0.3514354E+00 0.485E-03
 d Force = 0.1940501E+02[ 0.175E+02, 0.213E+02]  d Ewald  = 0.1940503E+02-0.193E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.116938  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.718251 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5381: real time    0.7026
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4626.56       4582.12

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6212: real time   16.0620


--------------------------------------- Iteration   4134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0740
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7887: real time    3.7891
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9157: real time    3.9533

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3772913E+00  (-0.1070983E-01)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7089248 magnetization 

  free energy =  -0.143549418113E+04  energy without entropy=  -0.143543163466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5938: real time    3.5941
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7231: real time    3.7576

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1285555E-01  (-0.1339861E-01)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7029459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.1340  1.9681  1.7611  1.7611  1.6251  1.6251  1.3845  1.3845  0.9995  0.9995
  0.9744  0.8305  0.8305  0.7164  0.7164  0.5487  0.5487  0.5883  0.5883  0.4750
  0.4750  0.5692  0.5044  0.5044  0.2335  0.5130  0.3879  0.3879  0.2730  0.2730
  0.4199  0.4199  0.4662  0.3353  0.3353  0.3290  0.3985

  free energy =  -0.143550703669E+04  energy without entropy=  -0.143544439489E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0678
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4737: real time    3.4744
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.6154: real time    3.6385

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6553894E-03  (-0.7594030E-03)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7048757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.1405  1.9012  1.9012  1.7986  1.6289  1.6289  1.3825  1.3825  1.0143  1.0143
  0.9615  0.8724  0.8724  0.7515  0.6486  0.6486  0.5456  0.5456  0.6810  0.4469
  0.4469  0.5229  0.5229  0.5580  0.2307  0.3959  0.3959  0.2850  0.2850  0.4505
  0.4505  0.3021  0.3298  0.3298  0.4682  0.4066  0.4066  0.4046

  free energy =  -0.143550769207E+04  energy without entropy=  -0.143544512777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0608
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3706: real time    2.3709
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4400: real time    2.4603

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5735336E-04  (-0.9357724E-04)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7048757 magnetization 

  free energy =  -0.143550774943E+04  energy without entropy=  -0.143544507089E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0714: real time    0.0714
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0432: real time    0.0434
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17428.54902-16963.52756-17135.71003    16.45274  -373.32537  -171.99452
  Hartree  2389.06178  2741.57975  2568.16940   -24.42978  -314.34105  -182.62606
  E(xc)   -3992.57261 -3989.30117 -3989.88046    -0.66213    -1.77042     2.83502
  Local    2750.03653  1934.63708  2274.60945    14.21565   687.89577   355.24220
  n-local -2689.47064 -2689.47064 -2689.47064     0.00000     0.00000     0.00000
  augment  1408.45293  1408.45293  1408.45293     0.00000     0.00000     0.00000
  Kinetic 10510.78452 10496.36859 10514.80344     3.94454     1.76300     2.26467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.88800   -36.89250   -24.65739     9.52101     0.22193     5.72131
  in kB     -19.81047   -26.20689   -17.51558     6.76333     0.15765     4.06418
  external pressure =      -21.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.41 kB
  Total+kin.    -1.562      -9.320       3.640       9.505       1.571       1.967


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.50774943 eV

  energy  without entropy=    -1435.44507089  energy(sigma->0) =    -1435.48685658
 
 d Force = 0.3914796E+00[ 0.267E+00, 0.516E+00]  d Energy = 0.3908112E+00 0.668E-03
 d Force = 0.1934689E+02[ 0.174E+02, 0.213E+02]  d Ewald  = 0.1934685E+02 0.359E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.507749  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.109062 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5329: real time    0.5883
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4629.09       4582.12

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.6724: real time   15.9162


--------------------------------------- Iteration   4135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0873
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8321: real time    3.8324
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9632: real time    4.0096

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.4119455E+00  (-0.7856675E-02)
 number of electron     896.0000095 magnetization 
 augmentation part      199.6879195 magnetization 

  free energy =  -0.143591963761E+04  energy without entropy=  -0.143586088123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0714
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6295: real time    3.6298
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7614: real time    3.7964

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1073673E-01  (-0.1128373E-01)
 number of electron     896.0000095 magnetization 
 augmentation part      199.6857932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1791  1.9490  1.8734  1.8734  1.3867  1.3867  1.1771  0.9472  0.9472  0.8920
  0.8920  0.7304  0.7304  0.5941  0.5941  0.6866  0.6866  0.6887  0.4406  0.4406
  0.5929  0.5154  0.5154  0.2258  0.3914  0.3914  0.2838  0.4672  0.3175  0.3175
  0.3388  0.4198  0.4198  0.3863  0.3863

  free energy =  -0.143593037434E+04  energy without entropy=  -0.143587186096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0698
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3264: real time    3.3267
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4673: real time    3.4910

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4772455E-03  (-0.5943131E-03)
 number of electron     896.0000095 magnetization 
 augmentation part      199.6854702 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.1727  1.9493  1.8787  1.8787  1.3833  1.3833  1.1379  1.0309  1.0309  0.8820
  0.8820  0.6450  0.6450  0.7436  0.7436  0.6915  0.6915  0.7165  0.5962  0.5962
  0.4476  0.4476  0.2270  0.3706  0.3706  0.4672  0.4672  0.4738  0.3033  0.3033
  0.4232  0.4232  0.3840  0.3840  0.3300  0.3429

  free energy =  -0.143593085159E+04  energy without entropy=  -0.143587232186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3628: real time    2.3631
       DOS:  cpu time    0.0019: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    2.4267: real time    2.4627

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5514364E-04  (-0.7203586E-04)
 number of electron     896.0000095 magnetization 
 augmentation part      199.6854702 magnetization 

  free energy =  -0.143593090673E+04  energy without entropy=  -0.143587243242E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17438.57714-16975.82599-17132.49309    15.92776  -363.86021  -161.99795
  Hartree  2379.37927  2731.73733  2569.28054   -21.35098  -308.10548  -177.59209
  E(xc)   -3992.18267 -3988.94224 -3989.36473    -0.45542    -1.66867     2.76216
  Local    2768.53095  1955.49388  2268.48241    10.16286   672.08602   340.42057
  n-local -2688.47734 -2688.47734 -2688.47734     0.00000     0.00000     0.00000
  augment  1408.61267  1408.61267  1408.61267     0.00000     0.00000     0.00000
  Kinetic 10508.48207 10494.84862 10513.15615     3.69962     2.03531     2.10605
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.86368   -38.18455   -26.43487     7.98385     0.48697     5.69874
  in kB     -21.21391   -27.12471   -18.77823     5.67139     0.34593     4.04815
  external pressure =      -22.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.60 kB
  Total+kin.    -2.889     -10.289       2.377       8.717       1.613       2.044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93090673 eV

  energy  without entropy=    -1435.87243242  energy(sigma->0) =    -1435.91141529
 
 d Force = 0.4236419E+00[ 0.298E+00, 0.549E+00]  d Energy = 0.4231573E+00 0.485E-03
 d Force = 0.1910983E+02[ 0.171E+02, 0.211E+02]  d Ewald  = 0.1910975E+02 0.823E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.930907  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.532219 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5461: real time    0.6420
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4631.06       4586.48

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5902: real time   15.9619


--------------------------------------- Iteration   4136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0925
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7652: real time    3.7656
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8950: real time    3.9472

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4377945E+00  (-0.7115580E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6684313 magnetization 

  free energy =  -0.143636864611E+04  energy without entropy=  -0.143631407327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0987
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6398: real time    3.6402
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7711: real time    3.8335

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9914856E-02  (-0.1054673E-01)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6664620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1884  1.9201  1.8562  1.8562  1.4594  1.4594  1.3660  1.0964  1.0964  0.6467
  0.6467  0.8178  0.8178  0.8836  0.8836  0.7080  0.7080  0.7014  0.7014  0.4457
  0.4457  0.2639  0.2639  0.3797  0.3797  0.4987  0.4987  0.5241  0.5241  0.3076
  0.3076  0.3431  0.3805  0.3805  0.3721  0.4324  0.4324  0.4621

  free energy =  -0.143637856097E+04  energy without entropy=  -0.143632421845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0873
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4272: real time    3.4274
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5747: real time    3.6092

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4518757E-03  (-0.5565637E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6662082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.1886  1.9368  1.8429  1.8429  1.5047  1.5047  1.3599  1.1175  1.1175  0.8532
  0.8532  0.9066  0.9066  0.6371  0.6371  0.7005  0.7005  0.7106  0.7106  0.5788
  0.5788  0.4196  0.4196  0.5282  0.5282  0.2821  0.2821  0.3761  0.3761  0.3027
  0.3027  0.4362  0.4362  0.3432  0.3737  0.3737  0.4482  0.4254  0.4254

  free energy =  -0.143637901284E+04  energy without entropy=  -0.143632451267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0990
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2733: real time    2.2735
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3375: real time    2.4023

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4122441E-04  (-0.6078536E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6662082 magnetization 

  free energy =  -0.143637905407E+04  energy without entropy=  -0.143632456092E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17446.66281-16989.04416-17129.87893    14.49070  -354.61197  -152.71877
  Hartree  2371.08029  2721.47878  2569.74514   -19.11483  -301.82905  -172.71393
  E(xc)   -3991.75073 -3988.54671 -3988.82986    -0.24229    -1.55242     2.67575
  Local    2783.49714  1977.54094  2263.57469     7.94476   656.45076   326.50445
  n-local -2687.23835 -2687.23835 -2687.23835     0.00000     0.00000     0.00000
  augment  1408.77985  1408.77985  1408.77985     0.00000     0.00000     0.00000
  Kinetic 10506.13136 10493.19910 10511.17955     3.32742     2.27133     1.99234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.79473   -39.46203   -28.29940     6.40577     0.72864     5.73984
  in kB     -22.58565   -28.03218   -20.10271     4.55039     0.51760     4.07734
  external pressure =      -23.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -4.80 kB
  Total+kin.    -4.185     -11.257       1.056       7.883       1.646       2.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.37905407 eV

  energy  without entropy=    -1436.32456092  energy(sigma->0) =    -1436.36088968
 
 d Force = 0.4482221E+00[ 0.322E+00, 0.575E+00]  d Energy = 0.4481473E+00 0.747E-04
 d Force = 0.1869013E+02[ 0.167E+02, 0.207E+02]  d Ewald  = 0.1869000E+02 0.129E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1097


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.379054  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.980367 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5413: real time    0.6119
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4629.94       4588.88

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.5473: real time   15.9145


--------------------------------------- Iteration   4137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0720
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7743: real time    3.7746
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9067: real time    3.9394

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4545023E+00  (-0.8169665E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6466369 magnetization 

  free energy =  -0.143683351510E+04  energy without entropy=  -0.143678372051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0853
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6308: real time    3.6315
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7734: real time    3.8085

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1032492E-01  (-0.1086852E-01)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6413791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.2220  1.9347  1.9347  1.6859  1.6859  1.3355  1.3355  1.1070  1.1070  0.8046
  0.8046  0.8084  0.8084  0.6499  0.6499  0.6443  0.6143  0.6143  0.4733  0.4733
  0.5143  0.5143  0.3466  0.3466  0.2670  0.3910  0.3910  0.3095  0.3158  0.4550
  0.4550  0.3819  0.4299  0.4299  0.4931  0.4498

  free energy =  -0.143684384002E+04  energy without entropy=  -0.143679411264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0909
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4323: real time    3.4326
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5626: real time    3.6175

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4991197E-03  (-0.6263038E-03)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6426037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.2112  1.9396  1.9396  1.6987  1.6987  1.3315  1.3315  1.0864  1.0864  0.8379
  0.8379  0.8748  0.8748  0.6636  0.6636  0.7445  0.5081  0.5081  0.5906  0.5906
  0.2716  0.2716  0.3533  0.3533  0.4933  0.4933  0.4048  0.4048  0.4837  0.4837
  0.3111  0.3947  0.3947  0.4919  0.4539  0.3941  0.3674

  free energy =  -0.143684433914E+04  energy without entropy=  -0.143679473630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0844
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3904: real time    2.3907
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4643: real time    2.5027

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4787771E-04  (-0.7838418E-04)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6426037 magnetization 

  free energy =  -0.143684438702E+04  energy without entropy=  -0.143679466855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5688: real time    0.5690
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17452.67707-17003.06962-17127.92572    12.12843  -345.64030  -144.24722
  Hartree  2364.39841  2710.72367  2569.64868   -17.33619  -295.80675  -168.26048
  E(xc)   -3991.29838 -3988.14023 -3988.29778    -0.02537    -1.42291     2.57803
  Local    2794.57297  2000.74311  2259.84953     7.19678   641.36595   313.84739
  n-local -2685.81473 -2685.81473 -2685.81473     0.00000     0.00000     0.00000
  augment  1408.91789  1408.91789  1408.91789     0.00000     0.00000     0.00000
  Kinetic 10503.72303 10491.40513 10508.87436     2.83355     2.45525     1.93038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.80935   -40.86626   -30.37925     4.79721     0.95123     5.84811
  in kB     -24.01675   -29.02968   -21.58015     3.40774     0.67572     4.15426
  external pressure =      -24.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -6.09 kB
  Total+kin.    -5.541     -12.324      -0.413       7.003       1.675       2.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.84438702 eV

  energy  without entropy=    -1436.79466855  energy(sigma->0) =    -1436.82781420
 
 d Force = 0.4656331E+00[ 0.339E+00, 0.592E+00]  d Energy = 0.4653330E+00 0.300E-03
 d Force = 0.1808716E+02[ 0.161E+02, 0.201E+02]  d Ewald  = 0.1808700E+02 0.158E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.844387  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.445700 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5297: real time    0.6712
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4631.20       4591.12

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.6676: real time   16.0888


--------------------------------------- Iteration   4138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0569: real time    0.0610
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7936: real time    3.7939
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9403: real time    3.9456

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4630554E+00  (-0.9641414E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6220871 magnetization 

  free energy =  -0.143730739459E+04  energy without entropy=  -0.143726399298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0664
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6131: real time    3.6134
       DOS:  cpu time    0.0018: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7507: real time    3.7742

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1126231E-01  (-0.1186489E-01)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6202445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.2092  1.9660  1.9660  1.6911  1.6911  1.2517  1.2517  1.2754  1.2754  1.1249
  1.1249  0.7605  0.7605  0.7498  0.7498  0.7339  0.5425  0.5425  0.5823  0.5823
  0.4246  0.4246  0.4990  0.4990  0.4653  0.4653  0.3161  0.3161  0.2679  0.2897
  0.2897  0.4908  0.4241  0.4241  0.3724  0.3724  0.3611  0.3851  0.3851

  free energy =  -0.143731865690E+04  energy without entropy=  -0.143727500952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4049: real time    3.4052
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5441: real time    3.5700

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5354625E-03  (-0.6491048E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6200547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.1912  2.1912  1.8178  1.8178  1.5261  1.5261  1.1650  1.1650  0.9417  0.9417
  0.7624  0.7624  0.6345  0.6345  0.7526  0.4910  0.4910  0.6119  0.6119  0.2520
  0.2520  0.4855  0.4855  0.5200  0.2884  0.2884  0.4459  0.4459  0.3980  0.3980
  0.3512  0.3512  0.4086  0.4086  0.3740

  free energy =  -0.143731919236E+04  energy without entropy=  -0.143727577208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3307: real time    2.3310
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3947: real time    2.4219

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5414405E-04  (-0.7633975E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6200547 magnetization 

  free energy =  -0.143731924650E+04  energy without entropy=  -0.143727580567E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17456.52937-17017.77368-17126.67468     8.83845  -336.98855  -136.64562
  Hartree  2359.35763  2699.88019  2568.82349   -16.53842  -289.92979  -164.18922
  E(xc)   -3990.82302 -3987.71370 -3987.76741     0.19064    -1.28397     2.47239
  Local    2801.75538  2024.66872  2257.63834     8.52364   626.72412   302.47521
  n-local -2684.25667 -2684.25667 -2684.25667     0.00000     0.00000     0.00000
  augment  1409.05956  1409.05956  1409.05956     0.00000     0.00000     0.00000
  Kinetic 10501.35304 10489.50604 10506.34322     2.23657     2.60422     1.92591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.71493   -42.26102   -32.46562     3.25088     1.12603     6.03868
  in kB     -25.37039   -30.02046   -23.06222     2.30929     0.79989     4.28963
  external pressure =      -26.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -7.37 kB
  Total+kin.    -6.821     -13.393      -1.882       6.137       1.680       2.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.31924650 eV

  energy  without entropy=    -1437.27580567  energy(sigma->0) =    -1437.30476623
 
 d Force = 0.4754067E+00[ 0.348E+00, 0.603E+00]  d Energy = 0.4748595E+00 0.547E-03
 d Force = 0.1730517E+02[ 0.153E+02, 0.193E+02]  d Ewald  = 0.1730503E+02 0.132E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1428


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.319247  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.920559 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5424: real time    0.7079
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4630.50       4592.39

    ORTHCH:  cpu time    0.2511: real time    0.2511
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.5822: real time   15.9767


--------------------------------------- Iteration   4139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.1816
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8417: real time    3.8421
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9719: real time    4.1151

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.4647610E+00  (-0.9593841E-02)
 number of electron     895.9999852 magnetization 
 augmentation part      199.5981862 magnetization 

  free energy =  -0.143778395334E+04  energy without entropy=  -0.143774877314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0667
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5884: real time    3.5887
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7247: real time    3.7543

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1112562E-01  (-0.1169886E-01)
 number of electron     895.9999852 magnetization 
 augmentation part      199.5949076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.2055  2.2055  1.8265  1.8265  1.5912  1.5912  1.1465  1.1465  0.9903  0.9903
  0.8599  0.8599  0.7324  0.7324  0.7303  0.4975  0.4975  0.6228  0.6228  0.5077
  0.5077  0.4744  0.4744  0.2640  0.2748  0.2748  0.4138  0.4138  0.3116  0.3116
  0.3554  0.3554  0.5122  0.4673  0.4673  0.4047  0.4047

  free energy =  -0.143779507896E+04  energy without entropy=  -0.143775988427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0767
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.3908: real time    3.3914
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5355: real time    3.5646

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5454952E-03  (-0.6214024E-03)
 number of electron     895.9999852 magnetization 
 augmentation part      199.5959647 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.2164  2.2164  1.8317  1.8317  1.6253  1.6253  1.1440  1.1440  0.9824  0.9824
  0.8993  0.8993  0.7412  0.7412  0.7423  0.6469  0.6469  0.5887  0.5887  0.4824
  0.4824  0.4909  0.4909  0.5057  0.2746  0.2746  0.2600  0.2778  0.4036  0.4036
  0.3594  0.3594  0.3477  0.3477  0.4332  0.4332  0.4126  0.4126

  free energy =  -0.143779562445E+04  energy without entropy=  -0.143776044834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0675
    SETDIJ:  cpu time    0.0248: real time    0.0253
     EDDAV:  cpu time    2.2462: real time    2.2464
       DOS:  cpu time    0.0022: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3213: real time    2.3428

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4974044E-04  (-0.6912815E-04)
 number of electron     895.9999852 magnetization 
 augmentation part      199.5959647 magnetization 

  free energy =  -0.143779567419E+04  energy without entropy=  -0.143776050276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17458.16849-17033.01445-17126.14706     4.62663  -328.68484  -129.94780
  Hartree  2356.10598  2688.72043  2567.67254   -16.47163  -284.24813  -160.46391
  E(xc)   -3990.33066 -3987.27876 -3987.24734     0.39976    -1.13281     2.35938
  Local    2804.85846  2049.42057  2256.53040    11.66120   612.61007   292.34225
  n-local -2682.61783 -2682.61783 -2682.61783     0.00000     0.00000     0.00000
  augment  1409.20234  1409.20234  1409.20234     0.00000     0.00000     0.00000
  Kinetic 10499.03333 10487.57283 10503.61984     1.57003     2.68038     1.98897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.54835   -43.62633   -34.61859     1.78599     1.22466     6.27889
  in kB     -26.67278   -30.99032   -24.59160     1.26869     0.86995     4.46026
  external pressure =      -27.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -8.63 kB
  Total+kin.    -8.050     -14.449      -3.395       5.295       1.641       2.704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.79567419 eV

  energy  without entropy=    -1437.76050276  energy(sigma->0) =    -1437.78395038
 
 d Force = 0.4770045E+00[ 0.348E+00, 0.606E+00]  d Energy = 0.4764277E+00 0.577E-03
 d Force = 0.1635217E+02[ 0.143E+02, 0.184E+02]  d Ewald  = 0.1635206E+02 0.116E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.795674  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.396987 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5341: real time    0.6182
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36879.61 KBytes
  max/ min on nodes  :       4631.34       4596.89

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.5026: real time   15.9234


--------------------------------------- Iteration   4140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0648
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7767: real time    3.7771
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9058: real time    3.9346

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4582280E+00  (-0.7628703E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5749895 magnetization 

  free energy =  -0.143825385244E+04  energy without entropy=  -0.143822893196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0573: real time    0.1027
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6142: real time    3.6147
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.8133

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1114959E-01  (-0.1171898E-01)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5715959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.1586  2.1586  1.7546  1.7546  1.6898  1.2400  1.2400  0.7637  0.7637  0.8168
  0.8168  0.8821  0.8821  0.8093  0.6960  0.5891  0.5891  0.6353  0.4784  0.4784
  0.5042  0.5042  0.2642  0.2690  0.3863  0.3863  0.4187  0.4187  0.3315  0.3315
  0.3649  0.3649  0.4399  0.4399  0.4156

  free energy =  -0.143826500203E+04  energy without entropy=  -0.143824017524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0650
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4334: real time    3.4338
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0069: real time    0.0243
    --------------------------------------------
      LOOP:  cpu time    3.5713: real time    3.6128

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5338362E-03  (-0.6509056E-03)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5722188 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.1577  2.1577  1.7695  1.7695  1.6149  1.2746  1.2746  0.7762  0.7762  0.8219
  0.8219  0.8942  0.8942  0.8190  0.6022  0.6022  0.6892  0.4345  0.4345  0.5115
  0.5115  0.6035  0.2530  0.3832  0.3832  0.5081  0.4482  0.4482  0.2969  0.3248
  0.3511  0.3876  0.3876  0.4167  0.4167  0.4166

  free energy =  -0.143826553586E+04  energy without entropy=  -0.143824067438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0816
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    2.2527: real time    2.2529
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3291: real time    2.3629

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4776070E-04  (-0.7398735E-04)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5722188 magnetization 

  free energy =  -0.143826558363E+04  energy without entropy=  -0.143824069690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17457.58347-17048.64470-17126.34117    -0.49122  -320.74169  -124.16020
  Hartree  2354.24495  2677.28802  2566.21155   -17.44857  -278.66972  -157.26648
  E(xc)   -3989.82935 -3986.83813 -3986.74375     0.59653    -0.96876     2.24299
  Local    2804.32128  2074.85675  2256.52006    16.93781   598.93702   283.64937
  n-local -2680.94619 -2680.94619 -2680.94619     0.00000     0.00000     0.00000
  augment  1409.35633  1409.35633  1409.35633     0.00000     0.00000     0.00000
  Kinetic 10496.82092 10485.65358 10500.81242     0.85588     2.66278     2.12084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.24702   -44.90582   -36.76222     0.45043     1.21963     6.58651
  in kB     -27.87944   -31.89922   -26.11434     0.31996     0.86637     4.67878
  external pressure =      -28.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -9.85 kB
  Total+kin.    -9.185     -15.451      -4.900       4.507       1.540       2.952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.26558363 eV

  energy  without entropy=    -1438.24069690  energy(sigma->0) =    -1438.25728805
 
 d Force = 0.4704036E+00[ 0.341E+00, 0.600E+00]  d Energy = 0.4699094E+00 0.494E-03
 d Force = 0.1523930E+02[ 0.132E+02, 0.173E+02]  d Ewald  = 0.1523922E+02 0.816E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.265584  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.866896 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5227: real time    0.6058
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4630.78       4594.50

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time   15.5138: real time   15.8359


--------------------------------------- Iteration   4141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7813: real time    3.7817
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0593: real time    0.0604
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9092: real time    3.9490

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4459480E+00  (-0.5935431E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5538317 magnetization 

  free energy =  -0.143871148386E+04  energy without entropy=  -0.143869835580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0850
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6535: real time    3.6539
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0226
    --------------------------------------------
      LOOP:  cpu time    3.7929: real time    3.8394

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8953351E-02  (-0.9533091E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5503808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1784  2.1784  1.8029  1.8029  1.5889  1.5889  1.0139  1.0139  0.7908  0.7908
  0.9372  0.8284  0.8284  0.8402  0.6495  0.6495  0.4409  0.4409  0.6658  0.6404
  0.6404  0.5170  0.5170  0.2451  0.2523  0.3984  0.3984  0.4514  0.4514  0.3242
  0.3489  0.3489  0.3834  0.3834  0.4348  0.4348  0.4458  0.4078

  free energy =  -0.143872043721E+04  energy without entropy=  -0.143870741099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0733
    SETDIJ:  cpu time    0.0259: real time    0.0285
     EDDAV:  cpu time    3.4230: real time    3.4233
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5605: real time    3.5943

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4438949E-03  (-0.5289247E-03)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5503670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.2012  2.1240  1.8475  1.8475  1.5935  1.5935  1.0643  1.0643  0.9882  0.7589
  0.7589  0.9086  0.9086  0.8003  0.8003  0.8266  0.4357  0.4357  0.6508  0.6508
  0.5617  0.5617  0.5181  0.5181  0.2544  0.2544  0.3989  0.3989  0.3724  0.3724
  0.4303  0.4303  0.3934  0.3934  0.4549  0.4209  0.3258  0.3594  0.3515

  free energy =  -0.143872088111E+04  energy without entropy=  -0.143870781593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1128
    SETDIJ:  cpu time    0.0243: real time    0.0246
     EDDAV:  cpu time    2.1872: real time    2.1874
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2916: real time    2.3269

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.5101332E-04  (-0.6037549E-04)
 number of electron     895.9999934 magnetization 
 augmentation part      199.5503670 magnetization 

  free energy =  -0.143872093212E+04  energy without entropy=  -0.143870796575E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5623: real time    0.5634
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17454.80644-17064.51327-17127.23266    -6.48783  -313.15708  -119.26251
  Hartree  2353.84393  2665.96471  2564.20238   -19.31413  -273.17041  -154.45460
  E(xc)   -3989.33418 -3986.40824 -3986.26963     0.77306    -0.79792     2.12622
  Local    2800.12662  2100.41007  2257.83766    24.13920   585.68607   276.20055
  n-local -2679.25122 -2679.25122 -2679.25122     0.00000     0.00000     0.00000
  augment  1409.49989  1409.49989  1409.49989     0.00000     0.00000     0.00000
  Kinetic 10494.72091 10483.80139 10497.98838     0.12207     2.53981     2.30783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.83198   -46.12814   -38.85666    -0.76762     1.10049     6.91749
  in kB     -29.00533   -32.76750   -27.60215    -0.54529     0.78174     4.91390
  external pressure =      -29.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -11.01 kB
  Total+kin.   -10.242     -16.416      -6.368       3.763       1.369       3.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.72093212 eV

  energy  without entropy=    -1438.70796575  energy(sigma->0) =    -1438.71661000
 
 d Force = 0.4555845E+00[ 0.325E+00, 0.586E+00]  d Energy = 0.4553485E+00 0.236E-03
 d Force = 0.1398313E+02[ 0.119E+02, 0.161E+02]  d Ewald  = 0.1398309E+02 0.391E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0100

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.720932  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.322245 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5408: real time    0.7131
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4627.83       4594.36

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
     LOOP+:  cpu time   15.5241: real time   15.9631


--------------------------------------- Iteration   4142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0689
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8198: real time    3.8202
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9512: real time    3.9792

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4246712E+00  (-0.5521242E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5302520 magnetization 

  free energy =  -0.143914555228E+04  energy without entropy=  -0.143914493157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0571: real time    0.1267
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6443: real time    3.6447
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7949: real time    3.8658

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8027970E-02  (-0.8603937E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5292187 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1847  1.8838  1.7949  1.7949  1.4074  1.4074  1.1398  1.1398  0.9428  0.9428
  0.7794  0.7794  0.9063  0.6721  0.6721  0.6908  0.4795  0.4795  0.5909  0.5909
  0.5476  0.2696  0.2696  0.4521  0.4521  0.3508  0.3508  0.4103  0.4103  0.4651
  0.4191  0.4191  0.3301  0.4146  0.3677  0.3677

  free energy =  -0.143915358025E+04  energy without entropy=  -0.143915308940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.0892
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.4211: real time    3.4214
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5729: real time    3.6061

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3554524E-03  (-0.4595350E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5294058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1861  1.8640  1.8640  1.8070  1.4232  1.4232  1.1134  1.1134  0.8473  0.8473
  0.9591  0.9591  0.9218  0.7364  0.7364  0.7735  0.6266  0.6266  0.4443  0.4443
  0.5269  0.5269  0.4565  0.4565  0.2694  0.2694  0.4003  0.4003  0.3647  0.3647
  0.4304  0.4304  0.4418  0.4018  0.3294  0.3520  0.3520

  free energy =  -0.143915393570E+04  energy without entropy=  -0.143915318572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0935
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    2.1459: real time    2.1460
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2084: real time    2.2654

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2450749E-04  (-0.5041372E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.5294058 magnetization 

  free energy =  -0.143915396021E+04  energy without entropy=  -0.143915327564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5651: real time    0.5654
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17449.90954-17080.46913-17128.77550   -13.32526  -305.91705  -115.21118
  Hartree  2355.37691  2655.10793  2561.73761   -22.16360  -267.88840  -151.96661
  E(xc)   -3988.84735 -3985.99518 -3985.83000     0.92233    -0.61931     2.01060
  Local    2792.03352  2125.67299  2260.47233    33.29641   573.00419   269.86200
  n-local -2677.61988 -2677.61988 -2677.61988     0.00000     0.00000     0.00000
  augment  1409.64176  1409.64176  1409.64176     0.00000     0.00000     0.00000
  Kinetic 10492.69556 10482.05408 10495.18917    -0.57810     2.29743     2.54064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.26050   -47.23890   -40.81600    -1.84822     0.87687     7.23544
  in kB     -30.02009   -33.55654   -28.99398    -1.31290     0.62290     5.13975
  external pressure =      -30.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -12.08 kB
  Total+kin.   -11.192     -17.305      -7.738       3.077       1.136       3.440


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.15396021 eV

  energy  without entropy=    -1439.15327564  energy(sigma->0) =    -1439.15373202
 
 d Force = 0.4329877E+00[ 0.301E+00, 0.565E+00]  d Energy = 0.4330281E+00-0.403E-04
 d Force = 0.1260198E+02[ 0.105E+02, 0.147E+02]  d Ewald  = 0.1260198E+02-0.923E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1347


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.153960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.755273 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5446: real time    0.7051
    FEWALD:  cpu time    0.0094: real time    0.0095

 real space projection operators:
  total allocation   :      36875.95 KBytes
  max/ min on nodes  :       4626.56       4591.83

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.989
     LOOP+:  cpu time   15.5009: real time   15.9764


--------------------------------------- Iteration   4143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0704
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8481: real time    3.8484
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9769: real time    4.0076

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3928771E+00  (-0.7483779E-02)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5128687 magnetization 

  free energy =  -0.143954681277E+04  energy without entropy=  -0.143955752275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0853
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6435: real time    3.6439
       DOS:  cpu time    0.0019: real time    0.0059
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8274

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1002810E-01  (-0.1065469E-01)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5088568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.0999  2.0138  1.8776  1.8776  1.4315  1.4315  1.1427  1.1427  1.2233  0.8144
  0.8144  0.8991  0.8991  0.8991  0.8991  0.6948  0.6948  0.6539  0.6539  0.4418
  0.4418  0.4028  0.4028  0.4729  0.4729  0.5129  0.5129  0.2775  0.2775  0.3660
  0.3660  0.4317  0.4317  0.4556  0.3302  0.3302  0.3713  0.3713  0.4158

  free energy =  -0.143955684087E+04  energy without entropy=  -0.143956775091E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0715
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4598: real time    3.4601
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0095: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    3.5923: real time    3.6367

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4422582E-03  (-0.5902802E-03)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5083240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.0960  2.0960  1.7287  1.7287  1.6976  1.4043  1.4043  0.9391  0.9391  0.9533
  0.9533  0.9103  0.9103  0.8758  0.6123  0.6123  0.6358  0.5031  0.5031  0.4326
  0.4326  0.2332  0.2953  0.2953  0.4264  0.4264  0.4637  0.4637  0.4359  0.4359
  0.3881  0.3881  0.3319  0.3634  0.4012

  free energy =  -0.143955728313E+04  energy without entropy=  -0.143956804180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0675
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3378: real time    2.3380
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4021: real time    2.4335

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4092561E-04  (-0.6991268E-04)
 number of electron     895.9999832 magnetization 
 augmentation part      199.5083240 magnetization 

  free energy =  -0.143955732405E+04  energy without entropy=  -0.143956826938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1984: real time    0.1985
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17443.00345-17096.36538-17130.90354   -20.95091  -298.99658  -111.94066
  Hartree  2358.09793  2644.25432  2559.31643   -25.84626  -262.90844  -149.68190
  E(xc)   -3988.39086 -3985.62655 -3985.44906     1.04062    -0.42966     1.89977
  Local    2780.77526  2150.86007  2263.71892    44.23458   560.98148   264.46598
  n-local -2676.01159 -2676.01159 -2676.01159     0.00000     0.00000     0.00000
  augment  1409.72599  1409.72599  1409.72599     0.00000     0.00000     0.00000
  Kinetic 10490.73525 10480.45947 10492.49778    -1.24133     1.92048     2.82096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.70294   -48.33515   -42.73654    -2.76329     0.56727     7.56416
  in kB     -31.04474   -34.33527   -30.35825    -1.96293     0.40297     5.37326
  external pressure =      -31.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -13.14 kB
  Total+kin.   -12.159     -18.185      -9.080       2.468       0.856       3.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.55732405 eV

  energy  without entropy=    -1439.56826938  energy(sigma->0) =    -1439.56097249
 
 d Force = 0.4035742E+00[ 0.271E+00, 0.536E+00]  d Energy = 0.4033638E+00 0.210E-03
 d Force = 0.1111766E+02[ 0.902E+01, 0.132E+02]  d Ewald  = 0.1111773E+02-0.717E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.557324  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.158637 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5423: real time    0.6282
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4626.14       4594.36

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.7351: real time   16.0487


--------------------------------------- Iteration   4144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1161
    SETDIJ:  cpu time    0.0250: real time    0.0511
     EDDAV:  cpu time    3.7634: real time    3.7638
       DOS:  cpu time    0.0019: real time    0.0059
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8935: real time    3.9989

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3585439E+00  (-0.7066254E-02)
 number of electron     895.9999848 magnetization 
 augmentation part      199.4892708 magnetization 

  free energy =  -0.143991582701E+04  energy without entropy=  -0.143993627469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1255
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    3.6408: real time    3.6412
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8174: real time    3.8615

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8928602E-02  (-0.9734380E-02)
 number of electron     895.9999848 magnetization 
 augmentation part      199.4872201 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.0407  2.0407  1.9395  1.7620  1.7620  1.4365  1.4365  1.0773  1.0773  0.8860
  0.8860  0.9633  0.9633  0.8948  0.6346  0.6346  0.7018  0.4805  0.4805  0.4501
  0.4501  0.5313  0.2514  0.4133  0.4133  0.4792  0.4792  0.4838  0.4216  0.4216
  0.2861  0.3346  0.3346  0.3225  0.3501  0.3798  0.4378

  free energy =  -0.143992475561E+04  energy without entropy=  -0.143994550543E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0769
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4004: real time    3.4007
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5302: real time    3.5716

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4049356E-03  (-0.5514813E-03)
 number of electron     895.9999847 magnetization 
 augmentation part      199.4883066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.0466  2.0466  1.9432  1.7846  1.7846  1.4623  1.4623  1.0948  1.0948  0.8946
  0.8946  0.9611  0.9611  0.9234  0.6579  0.6579  0.7539  0.5161  0.5161  0.4567
  0.4567  0.2510  0.3698  0.3698  0.2765  0.4907  0.4907  0.4927  0.4927  0.4201
  0.4201  0.3424  0.3424  0.3210  0.4001  0.4001  0.4212  0.3941

  free energy =  -0.143992516054E+04  energy without entropy=  -0.143994578836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0689
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2946: real time    2.2948
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3661: real time    2.3914

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2439853E-04  (-0.6133182E-04)
 number of electron     895.9999847 magnetization 
 augmentation part      199.4883066 magnetization 

  free energy =  -0.143992518494E+04  energy without entropy=  -0.143994577758E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0432: real time    0.0433
    MIXING:  cpu time    0.0084: real time    0.0085
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17434.23277-17112.05904-17133.53479   -29.29962  -292.36338  -109.36529
  Hartree  2362.42184  2633.65837  2556.41121   -30.45492  -258.30960  -147.58892
  E(xc)   -3987.95641 -3985.29075 -3985.12111     1.12625    -0.23531     1.79692
  Local    2766.15528  2175.61885  2268.03750    56.93970   549.66268   259.86790
  n-local -2674.48138 -2674.48138 -2674.48138     0.00000     0.00000     0.00000
  augment  1409.79187  1409.79187  1409.79187     0.00000     0.00000     0.00000
  Kinetic 10488.84353 10479.05357 10490.02875    -1.82921     1.42874     3.12907
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.08952   -49.33999   -44.49943    -3.51780     0.18314     7.83969
  in kB     -32.02971   -35.04906   -31.61054    -2.49890     0.13010     5.56899
  external pressure =      -32.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -14.13 kB
  Total+kin.   -13.093     -18.998     -10.307       1.934       0.537       3.866


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.92518494 eV

  energy  without entropy=    -1439.94577758  energy(sigma->0) =    -1439.93204915
 
 d Force = 0.3682051E+00[ 0.235E+00, 0.502E+00]  d Energy = 0.3678609E+00 0.344E-03
 d Force = 0.9554477E+01[ 0.746E+01, 0.117E+02]  d Ewald  = 0.9554557E+01-0.795E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.925185  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.526498 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5435: real time    0.6290
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4622.06       4596.05

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.6103: real time   15.9836


--------------------------------------- Iteration   4145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0728
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7498: real time    3.7501
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8813: real time    3.9138

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3192472E+00  (-0.4448293E-02)
 number of electron     895.9999924 magnetization 
 augmentation part      199.4718641 magnetization 

  free energy =  -0.144024440772E+04  energy without entropy=  -0.144027227858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.1055
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6561: real time    3.6565
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8563

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7547531E-02  (-0.8192057E-02)
 number of electron     895.9999924 magnetization 
 augmentation part      199.4712717 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1455  2.1455  1.8754  1.5431  1.5431  1.3937  1.1134  1.1134  1.1155  1.1155
  0.8854  0.8854  0.6833  0.6833  0.5441  0.5441  0.6275  0.6275  0.3477  0.3477
  0.2566  0.5153  0.5153  0.4369  0.4369  0.3769  0.3769  0.4610  0.4610  0.3312
  0.3312  0.4764  0.4557  0.3639  0.4113

  free energy =  -0.144025195525E+04  energy without entropy=  -0.144027988847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0809
    SETDIJ:  cpu time    0.0243: real time    0.0280
     EDDAV:  cpu time    3.5168: real time    3.5173
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6464: real time    3.6948

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3323410E-03  (-0.4857033E-03)
 number of electron     895.9999924 magnetization 
 augmentation part      199.4712343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7819
  2.1733  2.0232  2.0232  1.5004  1.5004  1.3877  1.1696  1.1696  1.1087  1.1087
  0.8974  0.8974  0.7536  0.7536  0.5443  0.5443  0.6823  0.5981  0.3485  0.3485
  0.2395  0.5212  0.5212  0.5022  0.4894  0.4894  0.4264  0.4264  0.4185  0.4185
  0.3080  0.3660  0.3660  0.3918  0.3650  0.3650

  free energy =  -0.144025228760E+04  energy without entropy=  -0.144028022460E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0806
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1459: real time    2.1461
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2086: real time    2.2549

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2692112E-05  (-0.4975110E-04)
 number of electron     895.9999924 magnetization 
 augmentation part      199.4712343 magnetization 

  free energy =  -0.144025229029E+04  energy without entropy=  -0.144028006304E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17423.77215-17127.41353-17136.57953   -38.29139  -285.97965  -107.38452
  Hartree  2367.98811  2623.61071  2553.46943   -35.75855  -253.62776  -145.68726
  E(xc)   -3987.53835 -3984.98759 -3984.83670     1.17903    -0.03985     1.70289
  Local    2748.84762  2199.63784  2273.01367    71.10186   538.48472   255.98361
  n-local -2673.05769 -2673.05769 -2673.05769     0.00000     0.00000     0.00000
  augment  1409.87297  1409.87297  1409.87297     0.00000     0.00000     0.00000
  Kinetic 10487.04012 10477.89027 10487.79849    -2.35268     0.84603     3.48692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.25085   -50.07850   -45.95084    -4.12172    -0.31651     8.10164
  in kB     -32.85467   -35.57367   -32.64156    -2.92790    -0.22484     5.75507
  external pressure =      -33.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -14.94 kB
  Total+kin.   -13.878     -19.619     -11.310       1.470       0.151       4.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.25229029 eV

  energy  without entropy=    -1440.28006304  energy(sigma->0) =    -1440.26154787
 
 d Force = 0.3275077E+00[ 0.193E+00, 0.462E+00]  d Energy = 0.3271053E+00 0.402E-03
 d Force = 0.7938809E+01[ 0.584E+01, 0.100E+02]  d Ewald  = 0.7938895E+01-0.857E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.2587


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.252290  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.853603 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5367: real time    0.5933
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4627.55       4594.36

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4919: real time   16.0898


--------------------------------------- Iteration   4146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.1771
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7428: real time    3.7431
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8749: real time    4.0105

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2763507E+00  (-0.3395254E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4587807 magnetization 

  free energy =  -0.144052863831E+04  energy without entropy=  -0.144056052935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0749
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6763: real time    3.6766
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8469

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6161680E-02  (-0.6760366E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4574732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1181  2.1181  1.9275  1.5202  1.5202  1.3173  1.3173  1.3479  0.9995  0.9995
  1.0464  1.0464  0.8532  0.8532  0.7502  0.5447  0.5447  0.6217  0.6217  0.5207
  0.5207  0.3486  0.3486  0.3183  0.3183  0.2694  0.4144  0.4144  0.2942  0.4122
  0.4122  0.4553  0.4553  0.4755  0.4590  0.3536  0.3797  0.4060

  free energy =  -0.144053479999E+04  energy without entropy=  -0.144056652555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1062
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3851: real time    3.3854
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5173: real time    3.5870

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2217344E-03  (-0.3614533E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4569182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.1191  2.1191  1.9298  1.5496  1.5496  1.3168  1.2703  1.2703  1.1245  1.1245
  1.0297  1.0297  0.8461  0.8461  0.7876  0.6772  0.6772  0.5215  0.5215  0.5219
  0.5219  0.4517  0.4517  0.3236  0.3236  0.2672  0.3466  0.3466  0.2991  0.4529
  0.4529  0.4049  0.4049  0.4696  0.3535  0.3890  0.3890  0.4261  0.4261

  free energy =  -0.144053502173E+04  energy without entropy=  -0.144056695389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0690
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1153: real time    2.1156
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1795: real time    2.2127

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2434724E-04  (-0.3490715E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4569182 magnetization 

  free energy =  -0.144053504607E+04  energy without entropy=  -0.144056701699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17411.82327-17142.29868-17139.94386   -47.83077  -279.80426  -105.88745
  Hartree  2374.83034  2614.00707  2550.49602   -41.99903  -249.07548  -143.96267
  E(xc)   -3987.14628 -3984.73246 -3984.60990     1.19612     0.16118     1.62183
  Local    2728.95963  2222.83346  2278.49880    86.87100   527.68330   252.71057
  n-local -2671.72033 -2671.72033 -2671.72033     0.00000     0.00000     0.00000
  augment  1409.93855  1409.93855  1409.93855     0.00000     0.00000     0.00000
  Kinetic 10485.26716 10476.94895 10485.79767    -2.79721     0.18433     3.86367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.32566   -50.65493   -47.17452    -4.55989    -0.85092     8.34594
  in kB     -33.61817   -35.98314   -33.51081    -3.23915    -0.60446     5.92861
  external pressure =      -34.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -15.63 kB
  Total+kin.   -14.613     -20.119     -12.148       1.091      -0.244       4.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.53504607 eV

  energy  without entropy=    -1440.56701699  energy(sigma->0) =    -1440.54570305
 
 d Force = 0.2830305E+00[ 0.149E+00, 0.417E+00]  d Energy = 0.2827558E+00 0.275E-03
 d Force = 0.6300043E+01[ 0.421E+01, 0.839E+01]  d Ewald  = 0.6300130E+01-0.872E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.535046  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.136359 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5461: real time    0.6049
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4627.97       4592.39

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3758: real time   15.8217


--------------------------------------- Iteration   4147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0765
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7199: real time    3.7202
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8502: real time    3.8870

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2294103E+00  (-0.3823336E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4453674 magnetization 

  free energy =  -0.144076443200E+04  energy without entropy=  -0.144079772188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0813
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8022: real time    3.8338

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6105045E-02  (-0.6696273E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4437934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.3454  1.8485  1.8485  1.8328  1.4114  1.3338  1.3338  1.2195  1.2195  0.9743
  0.9743  0.8615  0.5260  0.5260  0.6997  0.6997  0.6771  0.6771  0.5977  0.5977
  0.2974  0.2974  0.3319  0.3319  0.4804  0.4138  0.4138  0.4104  0.4104  0.3192
  0.3638  0.3638  0.4006  0.4006  0.3922  0.3667

  free energy =  -0.144077053705E+04  energy without entropy=  -0.144080391909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3900: real time    3.3903
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5206: real time    3.5532

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2535265E-03  (-0.3582988E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4437333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.3510  1.8770  1.8770  1.7793  1.3911  1.3309  1.3309  1.2273  1.2273  1.0059
  1.0059  0.8862  0.5262  0.5262  0.6858  0.6858  0.6544  0.6544  0.6829  0.6829
  0.3052  0.3052  0.2715  0.2715  0.4114  0.4114  0.4464  0.4464  0.3977  0.3977
  0.3754  0.3754  0.3963  0.3963  0.4099  0.4099  0.3696

  free energy =  -0.144077079057E+04  energy without entropy=  -0.144080413506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.0753: real time    2.0755
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1385: real time    2.1705

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2104523E-04  (-0.3665227E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4437333 magnetization 

  free energy =  -0.144077081162E+04  energy without entropy=  -0.144080407813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5656: real time    0.5666
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17398.60527-17156.59087-17143.53498   -57.80942  -273.79709  -104.75862
  Hartree  2382.47870  2604.87719  2547.56586   -48.80359  -244.82144  -142.19014
  E(xc)   -3986.78492 -3984.52616 -3984.44363     1.18253     0.36176     1.55029
  Local    2707.20082  2245.04325  2284.28035   103.76563   517.35990   249.63694
  n-local -2670.43596 -2670.43596 -2670.43596     0.00000     0.00000     0.00000
  augment  1409.98893  1409.98893  1409.98893     0.00000     0.00000     0.00000
  Kinetic 10483.58689 10476.26279 10484.07680    -3.19682    -0.52591     4.28544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.20229   -51.01232   -48.13410    -4.86167    -1.42278     8.52391
  in kB     -34.24089   -36.23702   -34.19245    -3.45353    -1.01069     6.05503
  external pressure =      -34.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -16.16 kB
  Total+kin.   -15.221     -20.456     -12.794       0.777      -0.649       4.334


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.77081162 eV

  energy  without entropy=    -1440.80407813  energy(sigma->0) =    -1440.78190046
 
 d Force = 0.2362065E+00[ 0.102E+00, 0.371E+00]  d Energy = 0.2357655E+00 0.441E-03
 d Force = 0.4666005E+01[ 0.258E+01, 0.675E+01]  d Ewald  = 0.4666013E+01-0.814E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.770812  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.372124 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5411: real time    0.6162
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4625.44       4592.25

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2982: real time   15.6010


--------------------------------------- Iteration   4148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0697
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6990: real time    3.6993
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8294: real time    3.8586

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1815848E+00  (-0.4227942E-02)
 number of electron     896.0000281 magnetization 
 augmentation part      199.4328209 magnetization 

  free energy =  -0.144095237535E+04  energy without entropy=  -0.144098449638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0861
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6767: real time    3.6775
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8186: real time    3.8594

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6017456E-02  (-0.6548871E-02)
 number of electron     896.0000281 magnetization 
 augmentation part      199.4323097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.3579  1.9273  1.9273  1.7261  1.4039  1.4039  1.2465  1.2465  1.1080  1.1080
  1.1234  0.9877  0.7861  0.7861  0.7314  0.7314  0.5180  0.5180  0.6696  0.6696
  0.2929  0.2929  0.5186  0.5186  0.2650  0.2650  0.4261  0.4261  0.4096  0.4096
  0.4087  0.4087  0.3608  0.3608  0.4151  0.4011  0.4011  0.3435  0.3638

  free energy =  -0.144095839281E+04  energy without entropy=  -0.144099064485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0940
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3788: real time    3.3798
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5081: real time    3.5675

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2605606E-03  (-0.3404791E-03)
 number of electron     896.0000281 magnetization 
 augmentation part      199.4325464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.3097  1.9941  1.7574  1.7574  1.4322  1.4322  1.1983  1.0981  1.0981  0.8857
  0.8857  0.9603  0.7747  0.7747  0.7256  0.5221  0.5221  0.5254  0.5254  0.5446
  0.5446  0.3229  0.3229  0.2528  0.2528  0.3868  0.3868  0.3215  0.3215  0.4359
  0.4359  0.3936  0.3936  0.3679  0.3934

  free energy =  -0.144095865337E+04  energy without entropy=  -0.144099086274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1000: real time    2.1003
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1720: real time    2.1973

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1906599E-04  (-0.3506787E-04)
 number of electron     896.0000281 magnetization 
 augmentation part      199.4325464 magnetization 

  free energy =  -0.144095867244E+04  energy without entropy=  -0.144099093468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17384.35633-17170.17331-17147.26732   -68.10635  -267.92088  -103.88037
  Hartree  2391.17389  2596.58341  2544.46371   -56.27801  -240.74132  -140.25167
  E(xc)   -3986.45823 -3984.37788 -3984.33944     1.13755     0.55728     1.48941
  Local    2683.55445  2265.77559  2290.52944   121.76764   507.34392   246.54796
  n-local -2669.24816 -2669.24816 -2669.24816     0.00000     0.00000     0.00000
  augment  1410.02405  1410.02405  1410.02405     0.00000     0.00000     0.00000
  Kinetic 10481.96855 10475.81993 10482.57115    -3.55057    -1.25713     4.74499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.97327   -51.22785   -48.89805    -5.02974    -2.01814     8.65032
  in kB     -34.78856   -36.39012   -34.73513    -3.57292    -1.43360     6.14483
  external pressure =      -35.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -16.58 kB
  Total+kin.   -15.770     -20.683     -13.296       0.532      -1.053       4.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.95867244 eV

  energy  without entropy=    -1440.99093468  energy(sigma->0) =    -1440.96942652
 
 d Force = 0.1881815E+00[ 0.541E-01, 0.322E+00]  d Energy = 0.1878608E+00 0.321E-03
 d Force = 0.3065689E+01[ 0.997E+00, 0.513E+01]  d Ewald  = 0.3065654E+01 0.351E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.958672  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.559985 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5308: real time    0.6060
    FEWALD:  cpu time    0.0088: real time    0.0095

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4624.73       4590.84

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2937: real time   15.6345


--------------------------------------- Iteration   4149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.1224
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7725: real time    3.7728
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9037: real time    3.9849

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1332121E+00  (-0.4906179E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.4238079 magnetization 

  free energy =  -0.144109186545E+04  energy without entropy=  -0.144112116137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0819
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6831: real time    3.6840
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time    3.8109: real time    3.8657

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6408978E-02  (-0.6953288E-02)
 number of electron     896.0000345 magnetization 
 augmentation part      199.4243133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.3051  2.0233  1.7802  1.7802  1.4295  1.4295  1.0838  1.0838  1.1239  1.1239
  1.1279  1.1279  0.7590  0.7590  0.7239  0.5225  0.5225  0.5773  0.5773  0.5389
  0.5389  0.3117  0.3117  0.2828  0.2828  0.2856  0.4414  0.4414  0.3841  0.3841
  0.4693  0.3178  0.3806  0.3806  0.3714  0.4091  0.4091

  free energy =  -0.144109827443E+04  energy without entropy=  -0.144112753879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0682
    SETDIJ:  cpu time    0.0247: real time    0.0595
     EDDAV:  cpu time    3.3078: real time    3.3081
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4463: real time    3.5047

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2521999E-03  (-0.3584136E-03)
 number of electron     896.0000345 magnetization 
 augmentation part      199.4241801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.2362  2.0551  1.7994  1.7994  1.4427  1.4427  1.1398  1.1398  1.0671  1.0671
  1.1426  1.1426  0.7664  0.7664  0.7240  0.5466  0.5466  0.5787  0.5787  0.5814
  0.5814  0.4931  0.4931  0.3099  0.3099  0.2837  0.2837  0.3673  0.3673  0.4212
  0.4212  0.3043  0.3127  0.3472  0.4292  0.4292  0.3798  0.3986

  free energy =  -0.144109852663E+04  energy without entropy=  -0.144112778187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0733
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1732: real time    2.1734
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2369: real time    2.2738

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2696643E-04  (-0.3859554E-04)
 number of electron     896.0000345 magnetization 
 augmentation part      199.4241801 magnetization 

  free energy =  -0.144109855359E+04  energy without entropy=  -0.144112783241E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5507: real time    0.5509
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0044
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17369.32289-17182.93346-17151.06676   -78.58945  -262.14352  -103.13854
  Hartree  2400.48949  2588.64723  2541.48534   -64.05343  -236.88218  -138.18679
  E(xc)   -3986.16419 -3984.28094 -3984.28540     1.06502     0.75082     1.43645
  Local    2658.68183  2285.40803  2296.85786   140.34734   497.68575   243.33637
  n-local -2668.14553 -2668.14553 -2668.14553     0.00000     0.00000     0.00000
  augment  1410.05014  1410.05014  1410.05014     0.00000     0.00000     0.00000
  Kinetic 10480.51230 10475.65224 10481.25179    -3.86352    -2.01422     5.26566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.53033   -51.23377   -49.48406    -5.09403    -2.60335     8.71315
  in kB     -35.18428   -36.39433   -35.15141    -3.61859    -1.84931     6.18946
  external pressure =      -35.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -16.87 kB
  Total+kin.   -16.186     -20.750     -13.665       0.337      -1.434       4.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.09855359 eV

  energy  without entropy=    -1441.12783241  energy(sigma->0) =    -1441.10831320
 
 d Force = 0.1400989E+00[ 0.656E-02, 0.274E+00]  d Energy = 0.1398812E+00 0.218E-03
 d Force = 0.1526109E+01[-0.523E+00, 0.358E+01]  d Ewald  = 0.1525995E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1947


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.098554  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.699866 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5339: real time    0.6593
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4624.59       4593.94

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3501: real time   15.8954


--------------------------------------- Iteration   4150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0889
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7473: real time    3.7506
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8762: real time    3.9288

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.8479945E-01  (-0.5828978E-02)
 number of electron     896.0000402 magnetization 
 augmentation part      199.4178540 magnetization 

  free energy =  -0.144118332608E+04  energy without entropy=  -0.144120784894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0815
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6717: real time    3.6721
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8483

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8019697E-02  (-0.8605482E-02)
 number of electron     896.0000402 magnetization 
 augmentation part      199.4171244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.2627  1.9987  1.7675  1.3910  1.3910  1.4416  1.3913  1.1951  1.1951  0.9712
  0.9712  0.8800  0.7506  0.7506  0.6794  0.5177  0.5177  0.5551  0.5551  0.3024
  0.3024  0.4776  0.4776  0.4977  0.2901  0.2901  0.4200  0.4200  0.3794  0.3794
  0.3270  0.3909  0.3909  0.3927  0.3656

  free energy =  -0.144119134578E+04  energy without entropy=  -0.144121585984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0708
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3978: real time    3.3980
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5378: real time    3.5647

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3381128E-03  (-0.4480331E-03)
 number of electron     896.0000402 magnetization 
 augmentation part      199.4171140 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7788
  2.2646  2.0262  1.6863  1.6863  1.3451  1.3451  1.3303  1.2446  1.2446  0.9679
  0.9679  0.9569  0.7005  0.7005  0.6374  0.6374  0.6830  0.4977  0.4977  0.3064
  0.3064  0.4780  0.4780  0.4979  0.4979  0.2872  0.2872  0.4162  0.4162  0.3706
  0.3706  0.3259  0.4163  0.4163  0.3930  0.3538

  free energy =  -0.144119168389E+04  energy without entropy=  -0.144121612707E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1875: real time    2.1878
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2511: real time    2.2831

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1560053E-04  (-0.4421869E-04)
 number of electron     896.0000402 magnetization 
 augmentation part      199.4171140 magnetization 

  free energy =  -0.144119169949E+04  energy without entropy=  -0.144121623625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17353.75824-17194.76365-17154.87547   -89.11647  -256.44043  -102.42770
  Hartree  2410.33013  2581.63837  2538.68524   -72.31939  -233.13311  -135.98731
  E(xc)   -3985.90558 -3984.23992 -3984.28177     0.97019     0.93733     1.39749
  Local    2632.92613  2303.29807  2303.20000   159.59035   488.20831   239.94419
  n-local -2667.12865 -2667.12865 -2667.12865     0.00000     0.00000     0.00000
  augment  1410.06408  1410.06408  1410.06408     0.00000     0.00000     0.00000
  Kinetic 10479.21847 10475.75771 10480.07945    -4.15867    -2.76958     5.82438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.88515   -51.00548   -49.88861    -5.03399    -3.19747     8.75105
  in kB     -35.43632   -36.23216   -35.43878    -3.57593    -2.27135     6.21638
  external pressure =      -35.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -17.00 kB
  Total+kin.   -16.478     -20.636     -13.897       0.212      -1.805       4.518


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.19169949 eV

  energy  without entropy=    -1441.21623625  energy(sigma->0) =    -1441.19987841
 
 d Force = 0.9338350E-01[-0.390E-01, 0.226E+00]  d Energy = 0.9314590E-01 0.238E-03
 d Force = 0.7467583E-01[-0.195E+01, 0.210E+01]  d Ewald  = 0.7446518E-01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.191699  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.793012 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5293: real time    0.5980
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4621.92       4594.78

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4276: real time   15.7642


--------------------------------------- Iteration   4151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1013
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7296: real time    3.7300
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8585: real time    3.9212

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4183301E-01  (-0.4194194E-02)
 number of electron     896.0000366 magnetization 
 augmentation part      199.4128333 magnetization 

  free energy =  -0.144123351690E+04  energy without entropy=  -0.144125163797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0684
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6826: real time    3.6830
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8470

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6763170E-02  (-0.7307214E-02)
 number of electron     896.0000366 magnetization 
 augmentation part      199.4128911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.2697  1.9906  1.7735  1.7735  1.4225  1.4225  1.3066  1.2068  1.2068  1.1447
  0.8655  0.8655  0.9307  0.9307  0.6834  0.6125  0.6125  0.5147  0.5147  0.5865
  0.5865  0.3081  0.3081  0.4875  0.4875  0.2886  0.2886  0.4393  0.4393  0.3894
  0.3894  0.3675  0.3675  0.3303  0.4218  0.4218  0.4115  0.3540

  free energy =  -0.144124028007E+04  energy without entropy=  -0.144125822047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4245: real time    3.4248
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5547: real time    3.5923

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2629767E-03  (-0.3948555E-03)
 number of electron     896.0000366 magnetization 
 augmentation part      199.4118250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.2762  1.9928  1.8085  1.8085  1.3787  1.3787  1.3048  1.2206  1.2206  1.1705
  0.9619  0.9619  0.9363  0.9363  0.6892  0.6892  0.5190  0.5190  0.5761  0.5477
  0.5477  0.5013  0.5013  0.3174  0.3174  0.4129  0.4129  0.2918  0.2918  0.4256
  0.4256  0.3877  0.3877  0.3370  0.3787  0.3787  0.4193  0.4193  0.3957

  free energy =  -0.144124054305E+04  energy without entropy=  -0.144125857651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0722
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1161: real time    2.1163
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1796: real time    2.2161

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1679600E-04  (-0.3883583E-04)
 number of electron     896.0000366 magnetization 
 augmentation part      199.4118250 magnetization 

  free energy =  -0.144124055984E+04  energy without entropy=  -0.144125855394E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5679: real time    0.5681
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.91099-17205.56189-17158.65624   -99.54240  -250.79498  -101.65606
  Hartree  2420.82078  2575.24410  2536.00028   -80.80403  -229.64483  -133.53792
  E(xc)   -3985.69248 -3984.26600 -3984.33458     0.85622     1.11575     1.36685
  Local    2606.36108  2319.60977  2309.55363   179.05591   479.05630   236.15176
  n-local -2666.20066 -2666.20066 -2666.20066     0.00000     0.00000     0.00000
  augment  1410.05788  1410.05788  1410.05788     0.00000     0.00000     0.00000
  Kinetic 10478.08812 10476.10069 10479.00332    -4.43230    -3.51267     6.43240
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.10773   -50.64758   -50.20784    -4.86659    -3.78043     8.75703
  in kB     -35.59443   -35.97792   -35.66555    -3.45702    -2.68546     6.22063
  external pressure =      -35.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -17.06 kB
  Total+kin.   -16.699     -20.414     -14.061       0.148      -2.152       4.547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.24055984 eV

  energy  without entropy=    -1441.25855394  energy(sigma->0) =    -1441.24655788
 
 d Force = 0.4918064E-01[-0.820E-01, 0.180E+00]  d Energy = 0.4886035E-01 0.320E-03
 d Force =-0.1267972E+01[-0.326E+01, 0.728E+00]  d Ewald  =-0.1268246E+01 0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.240560  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.841872 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5420: real time    0.6284
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4620.52       4593.52

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.3794: real time   15.7858


--------------------------------------- Iteration   4152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0724
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7114: real time    3.7117
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8418: real time    3.8755

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2457157E-02  (-0.3115457E-02)
 number of electron     896.0000264 magnetization 
 augmentation part      199.4092020 magnetization 

  free energy =  -0.144124300020E+04  energy without entropy=  -0.144125291181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6753: real time    3.6756
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8039: real time    3.8398

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5011304E-02  (-0.5560769E-02)
 number of electron     896.0000264 magnetization 
 augmentation part      199.4098211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.3261  1.9563  1.8957  1.8957  1.4625  1.4625  1.1924  1.1924  1.1808  1.1808
  0.8618  0.8618  0.8164  0.6486  0.6486  0.5360  0.5360  0.5439  0.5439  0.4925
  0.4925  0.2645  0.2645  0.5078  0.3497  0.3497  0.2797  0.4040  0.4040  0.3515
  0.3515  0.3367  0.4015  0.4015  0.3777  0.4057

  free energy =  -0.144124801151E+04  energy without entropy=  -0.144125804741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0659
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3528: real time    3.3531
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4902: real time    3.5137

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1923756E-03  (-0.3222669E-03)
 number of electron     896.0000264 magnetization 
 augmentation part      199.4092993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.3246  2.0025  1.8707  1.8707  1.4646  1.4646  1.3069  1.3069  1.2023  1.2023
  0.8318  0.8318  0.6939  0.6939  0.7757  0.6500  0.6500  0.5443  0.5443  0.4667
  0.4667  0.2297  0.3836  0.3836  0.2681  0.3322  0.3322  0.4140  0.4140  0.4392
  0.4392  0.3483  0.3483  0.3873  0.3873  0.3521  0.3909

  free energy =  -0.144124820388E+04  energy without entropy=  -0.144125825177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0913
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    2.1009: real time    2.1011
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1660: real time    2.2213

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1123143E-04  (-0.3309883E-04)
 number of electron     896.0000264 magnetization 
 augmentation part      199.4092993 magnetization 

  free energy =  -0.144124821511E+04  energy without entropy=  -0.144125828422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.02056-17215.23059-17162.39226  -109.72390  -245.19906  -100.74813
  Hartree  2431.29966  2569.75173  2533.61490   -89.45921  -226.36941  -130.67483
  E(xc)   -3985.51774 -3984.34437 -3984.42717     0.72339     1.28983     1.34577
  Local    2579.95480  2334.04007  2315.77641   198.52728   470.22802   231.71202
  n-local -2665.40960 -2665.40960 -2665.40960     0.00000     0.00000     0.00000
  augment  1410.05059  1410.05059  1410.05059     0.00000     0.00000     0.00000
  Kinetic 10477.20151 10476.68783 10478.03398    -4.70052    -4.25001     7.06198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.07282   -50.08582   -50.38462    -4.63295    -4.30063     8.69682
  in kB     -35.56964   -35.57887   -35.79113    -3.29106    -3.05499     6.17786
  external pressure =      -35.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -16.97 kB
  Total+kin.   -16.761     -20.029     -14.116       0.119      -2.440       4.539


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.24821511 eV

  energy  without entropy=    -1441.25828422  energy(sigma->0) =    -1441.25157148
 
 d Force = 0.8227745E-02[-0.122E+00, 0.138E+00]  d Energy = 0.7655272E-02 0.572E-03
 d Force =-0.2485409E+01[-0.445E+01,-0.521E+00]  d Ewald  =-0.2485725E+01 0.315E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1338


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.248215  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.849528 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5357: real time    0.6437
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4624.88       4592.39

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2547: real time   15.6149


--------------------------------------- Iteration   4153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0823
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7716: real time    3.7719
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9050: real time    3.9445

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3475266E-01  (-0.2956718E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.4097108 magnetization 

  free energy =  -0.144121345122E+04  energy without entropy=  -0.144121445420E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0818
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6770: real time    3.6773
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8165: real time    3.8540

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5032828E-02  (-0.5578906E-02)
 number of electron     896.0000182 magnetization 
 augmentation part      199.4081457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2603  2.2603  1.9077  1.9077  1.9297  1.3591  1.3591  1.1986  1.1986  1.1978
  0.8844  0.8844  0.8775  0.8775  0.7073  0.7073  0.5345  0.5345  0.4992  0.4992
  0.5195  0.5195  0.5244  0.2762  0.2762  0.4728  0.4728  0.4048  0.4048  0.3549
  0.3549  0.3661  0.3661  0.3142  0.3142  0.3895  0.3895  0.3605  0.3344

  free energy =  -0.144121848405E+04  energy without entropy=  -0.144121925898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0770
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3459: real time    3.3462
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4772: real time    3.5188

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2058706E-03  (-0.3228461E-03)
 number of electron     896.0000182 magnetization 
 augmentation part      199.4084414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2768  2.2768  1.9075  1.9075  1.7568  1.2146  1.2146  1.1609  0.9192  0.9192
  0.9117  0.7681  0.7681  0.6772  0.6772  0.5286  0.5286  0.5076  0.5076  0.5639
  0.2648  0.2648  0.4492  0.4492  0.3734  0.3734  0.3330  0.3330  0.4323  0.4323
  0.4460  0.3822  0.3822  0.3601  0.3601

  free energy =  -0.144121868992E+04  energy without entropy=  -0.144121965568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0994
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1310: real time    2.1312
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1950: real time    2.2578

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1287701E-04  (-0.3595105E-04)
 number of electron     896.0000182 magnetization 
 augmentation part      199.4084414 magnetization 

  free energy =  -0.144121870279E+04  energy without entropy=  -0.144121958071E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5546: real time    0.5549
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.30955-17223.67698-17166.09128  -119.52451  -239.65308   -99.64818
  Hartree  2442.13197  2565.06162  2531.08772   -98.09204  -223.34868  -127.54648
  E(xc)   -3985.38514 -3984.47874 -3984.55988     0.57756     1.45085     1.33567
  Local    2553.41401  2346.52780  2322.24611   217.71033   461.70511   226.78345
  n-local -2664.68674 -2664.68674 -2664.68674     0.00000     0.00000     0.00000
  augment  1410.03260  1410.03260  1410.03260     0.00000     0.00000     0.00000
  Kinetic 10476.54784 10477.47867 10477.14357    -4.95508    -4.92574     7.70796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.88649   -49.37326   -50.45938    -4.28373    -4.77152     8.63242
  in kB     -35.43728   -35.07270   -35.84423    -3.04299    -3.38949     6.13211
  external pressure =      -35.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -16.78 kB
  Total+kin.   -16.740     -19.516     -14.092       0.163      -2.679       4.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.21870279 eV

  energy  without entropy=    -1441.21958071  energy(sigma->0) =    -1441.21899543
 
 d Force =-0.2877520E-01[-0.157E+00, 0.995E-01]  d Energy =-0.2951232E-01 0.737E-03
 d Force =-0.3565093E+01[-0.550E+01,-0.163E+01]  d Ewald  =-0.3565420E+01 0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1119


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.218703  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.820015 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5275: real time    0.5816
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4623.05       4594.50

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3359: real time   15.6576


--------------------------------------- Iteration   4154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0816
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.6935: real time    3.6939
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8222: real time    3.8661

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.6740540E-01  (-0.2614401E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.4097342 magnetization 

  free energy =  -0.144115128452E+04  energy without entropy=  -0.144114247732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0677
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7066: real time    3.7070
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8449: real time    3.8700

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4652830E-02  (-0.5149066E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.4080729 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2780  2.2780  1.8920  1.8920  1.7456  1.2622  1.2622  1.1608  0.9353  0.9353
  0.9552  0.8135  0.8135  0.8272  0.8272  0.5192  0.5192  0.5042  0.5042  0.5324
  0.5324  0.2694  0.2694  0.4963  0.4963  0.5029  0.3689  0.3689  0.2835  0.4119
  0.4119  0.3298  0.3298  0.3928  0.3928  0.3534  0.3956

  free energy =  -0.144115593735E+04  energy without entropy=  -0.144114704361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.1166
    SETDIJ:  cpu time    0.0251: real time    0.0261
     EDDAV:  cpu time    3.3606: real time    3.3617
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.4960: real time    3.5753

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1593963E-03  (-0.2917597E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.4094661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.2332  2.2332  1.8676  1.8676  1.7814  1.2380  1.2380  1.0558  1.0558  1.0912
  0.9283  0.7891  0.7891  0.8253  0.8253  0.5466  0.5466  0.6107  0.6107  0.4850
  0.4850  0.4288  0.4288  0.5698  0.2698  0.2698  0.3706  0.3706  0.4345  0.4345
  0.3027  0.3262  0.3262  0.3814  0.3814  0.4417  0.4082  0.3582

  free energy =  -0.144115609675E+04  energy without entropy=  -0.144114736060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0875
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0365: real time    2.0367
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0991: real time    2.1510

 eigenvalue-minimisations  :   808
 total energy-change (2. order) :-0.3095258E-05  (-0.2998635E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.4094661 magnetization 

  free energy =  -0.144115609984E+04  energy without entropy=  -0.144114738531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.97699-17230.81463-17169.78251  -128.82061  -234.16867   -98.32085
  Hartree  2452.82178  2561.12095  2528.88452  -106.55270  -220.45735  -124.18241
  E(xc)   -3985.28805 -3984.65899 -3984.72296     0.42263     1.60256     1.33395
  Local    2527.46344  2357.08137  2328.51655   236.31413   453.39627   221.36415
  n-local -2664.06120 -2664.06120 -2664.06120     0.00000     0.00000     0.00000
  augment  1410.02199  1410.02199  1410.02199     0.00000     0.00000     0.00000
  Kinetic 10476.13161 10478.42342 10476.33380    -5.21202    -5.54600     8.34867
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.51889   -48.51855   -50.44129    -3.84856    -5.17318     8.54351
  in kB     -35.17615   -34.46555   -35.83138    -2.73386    -3.67481     6.06895
  external pressure =      -35.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -16.50 kB
  Total+kin.   -16.617     -18.878     -13.997       0.261      -2.858       4.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.15609984 eV

  energy  without entropy=    -1441.14738531  energy(sigma->0) =    -1441.15319500
 
 d Force =-0.6200069E-01[-0.189E+00, 0.653E-01]  d Energy =-0.6260295E-01 0.602E-03
 d Force =-0.4503049E+01[-0.640E+01,-0.260E+01]  d Ewald  =-0.4503338E+01 0.289E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.156100  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.757412 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5329: real time    0.6623
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4621.78       4595.77

    ORTHCH:  cpu time    0.2534: real time    0.2535
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2015: real time   15.6517


--------------------------------------- Iteration   4155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0756
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7235: real time    3.7240
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8903

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9722830E-01  (-0.2853860E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4126315 magnetization 

  free energy =  -0.144105886845E+04  energy without entropy=  -0.144104103493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0626
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6507: real time    3.6512
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8100

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5537096E-02  (-0.6033683E-02)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4142239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.1809  2.0232  2.0232  1.7921  1.2879  1.2879  1.2917  1.2917  1.2533  0.9162
  0.9162  0.7957  0.7957  0.5896  0.5896  0.6494  0.6494  0.4421  0.4421  0.4596
  0.4596  0.2199  0.4990  0.4990  0.4562  0.3623  0.3623  0.3976  0.3976  0.3469
  0.3469  0.3298  0.3298  0.3761  0.3761

  free energy =  -0.144106440554E+04  energy without entropy=  -0.144104653017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0654: real time    0.0853
    SETDIJ:  cpu time    0.0243: real time    0.0246
     EDDAV:  cpu time    3.3419: real time    3.3424
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5012: real time    3.5222

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2316249E-03  (-0.3316984E-03)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4129258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.2155  1.9764  1.9764  1.7824  1.3203  1.3203  1.2905  1.2905  1.2539  0.8912
  0.8912  0.8103  0.8103  0.5957  0.5957  0.6550  0.6550  0.4560  0.4560  0.2144
  0.4317  0.4317  0.4785  0.4785  0.4982  0.4982  0.4788  0.2916  0.3729  0.3729
  0.3496  0.3496  0.3545  0.3545  0.3876  0.3876

  free energy =  -0.144106463717E+04  energy without entropy=  -0.144104670615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0793
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1023: real time    2.1026
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1750: real time    2.2097

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2183293E-04  (-0.3301922E-04)
 number of electron     895.9999985 magnetization 
 augmentation part      199.4129258 magnetization 

  free energy =  -0.144106465900E+04  energy without entropy=  -0.144104668663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.19298-17236.56277-17173.51838  -137.50569  -228.76634   -96.75432
  Hartree  2463.43820  2558.10561  2526.49248  -114.76562  -217.86927  -120.47996
  E(xc)   -3985.22209 -3984.87367 -3984.90736     0.25601     1.74442     1.34007
  Local    2502.16192  2365.44769  2335.15616   254.11590   445.53308   215.35774
  n-local -2663.52825 -2663.52825 -2663.52825     0.00000     0.00000     0.00000
  augment  1410.03532  1410.03532  1410.03532     0.00000     0.00000     0.00000
  Kinetic 10476.00288 10479.48603 10475.64414    -5.44894    -6.08567     8.97185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.93648   -47.52151   -50.25737    -3.34834    -5.44378     8.43538
  in kB     -34.76243   -33.75729   -35.70074    -2.37852    -3.86703     5.99214
  external pressure =      -34.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -16.09 kB
  Total+kin.   -16.366     -18.115     -13.780       0.401      -2.935       4.532


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.06465900 eV

  energy  without entropy=    -1441.04668663  energy(sigma->0) =    -1441.05866821
 
 d Force =-0.9102757E-01[-0.217E+00, 0.347E-01]  d Energy =-0.9144084E-01 0.413E-03
 d Force =-0.5299927E+01[-0.717E+01,-0.343E+01]  d Ewald  =-0.5300105E+01 0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.064659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.665972 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5273: real time    0.6519
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36840.23 KBytes
  max/ min on nodes  :       4621.50       4593.23

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2582: real time   15.5767


--------------------------------------- Iteration   4156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0684
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6761: real time    3.6765
       DOS:  cpu time    0.0022: real time    0.0034
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0023: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    3.8045: real time    3.8436

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1231670E+00  (-0.3253149E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4191621 magnetization 

  free energy =  -0.144094147018E+04  energy without entropy=  -0.144091513105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1279
    SETDIJ:  cpu time    0.0247: real time    0.0253
     EDDAV:  cpu time    3.6456: real time    3.6466
       DOS:  cpu time    0.0020: real time    0.0057
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8182: real time    3.8692

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6642944E-02  (-0.7215675E-02)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4173283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1620  1.9777  1.9777  1.7147  1.3538  1.3538  1.3002  1.3002  1.2458  0.9259
  0.9259  0.8318  0.8318  0.7192  0.7192  0.5496  0.5496  0.6500  0.6500  0.4521
  0.4521  0.4781  0.4781  0.2208  0.2208  0.4910  0.4910  0.4518  0.4518  0.3762
  0.3762  0.3422  0.3472  0.3472  0.3550  0.3550  0.3971  0.3971

  free energy =  -0.144094811312E+04  energy without entropy=  -0.144092185798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.1013
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3762: real time    3.3808
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5192: real time    3.5792

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2734615E-03  (-0.3768689E-03)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4171055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  2.1714  1.9815  1.9815  1.7754  1.3740  1.3740  1.3076  1.3076  1.2349  0.9333
  0.9333  0.8173  0.8173  0.6990  0.6990  0.7113  0.7113  0.5638  0.5638  0.4535
  0.4535  0.4850  0.4850  0.2329  0.2329  0.4399  0.4399  0.4924  0.4477  0.4477
  0.3938  0.3938  0.3476  0.3476  0.3633  0.3605  0.3605  0.3988  0.3988

  free energy =  -0.144094838659E+04  energy without entropy=  -0.144092224094E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0629
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.0882: real time    2.0885
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1605: real time    2.1788

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2320345E-04  (-0.3541699E-04)
 number of electron     895.9999845 magnetization 
 augmentation part      199.4171055 magnetization 

  free energy =  -0.144094840979E+04  energy without entropy=  -0.144092233482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5576: real time    0.5586
    STRESS:  cpu time    0.1984: real time    0.1985
    FORCOR:  cpu time    0.0664: real time    0.0665
    FORHAR:  cpu time    0.0425: real time    0.0425
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.09252-17240.84857-17177.36939  -145.49434  -223.47824   -94.95767
  Hartree  2473.63907  2555.80237  2524.24822  -122.61276  -215.53860  -116.47051
  E(xc)   -3985.19287 -3985.12602 -3985.11786     0.08188     1.87527     1.35608
  Local    2477.97461  2371.77243  2341.82439   270.91508   438.08069   208.82848
  n-local -2663.08609 -2663.08609 -2663.08609     0.00000     0.00000     0.00000
  augment  1410.03818  1410.03818  1410.03818     0.00000     0.00000     0.00000
  Kinetic 10476.11930 10480.57403 10475.06291    -5.68147    -6.52775     9.55267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.23180   -46.50516   -50.03114    -2.79160    -5.58864     8.30905
  in kB     -34.26185   -33.03532   -35.54003    -1.98304    -3.96994     5.90240
  external pressure =      -34.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -15.63 kB
  Total+kin.   -16.053     -17.311     -13.532       0.580      -2.913       4.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.94840979 eV

  energy  without entropy=    -1440.92233482  energy(sigma->0) =    -1440.93971813
 
 d Force =-0.1159322E+00[-0.241E+00, 0.887E-02]  d Energy =-0.1162492E+00 0.317E-03
 d Force =-0.5963535E+01[-0.781E+01,-0.412E+01]  d Ewald  =-0.5963574E+01 0.397E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0937


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.948410  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.549722 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5296: real time    0.5983
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4621.64       4592.53

    ORTHCH:  cpu time    0.2518: real time    0.2518
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2463: real time   15.5877


--------------------------------------- Iteration   4157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0890
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7058: real time    3.7064
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0602: real time    0.0605
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8349: real time    3.8877

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1459758E+00  (-0.4449847E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.4229142 magnetization 

  free energy =  -0.144080241082E+04  energy without entropy=  -0.144076966750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0776
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6175: real time    3.6179
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7664: real time    3.7912

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7892623E-02  (-0.8412963E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.4229801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.2280  1.8737  1.7992  1.7299  1.3339  1.3339  1.0411  1.0411  1.0388  0.9359
  0.9359  0.9308  0.8085  0.7042  0.7042  0.6952  0.5396  0.5396  0.5705  0.5705
  0.4720  0.4720  0.4257  0.4257  0.3330  0.3330  0.2814  0.2814  0.3569  0.3569
  0.4266  0.4266  0.3594  0.3594  0.3250  0.3675

  free energy =  -0.144081030345E+04  energy without entropy=  -0.144077761311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0689
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3550: real time    3.3554
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4964: real time    3.5208

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3327016E-03  (-0.4670404E-03)
 number of electron     895.9999633 magnetization 
 augmentation part      199.4230215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  2.2387  1.8564  1.8564  1.7313  1.3268  1.3268  1.0751  1.0751  1.0913  0.9421
  0.9421  0.8009  0.8009  0.7604  0.6998  0.6998  0.5914  0.5914  0.5440  0.5440
  0.4818  0.4818  0.3946  0.3946  0.2479  0.2479  0.4371  0.4371  0.3528  0.3528
  0.3129  0.4256  0.3581  0.3581  0.3980  0.3980  0.3660

  free energy =  -0.144081063615E+04  energy without entropy=  -0.144077796814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0611
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1308: real time    2.1310
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1946: real time    2.2194

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2191737E-04  (-0.4763543E-04)
 number of electron     895.9999633 magnetization 
 augmentation part      199.4230215 magnetization 

  free energy =  -0.144081065807E+04  energy without entropy=  -0.144077793075E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5671: real time    0.5674
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0737: real time    0.0738
    FORHAR:  cpu time    0.0511: real time    0.0512
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.77541-17243.60982-17181.41875  -152.72858  -218.34701   -92.96021
  Hartree  2483.44134  2554.30607  2522.04894  -130.09471  -213.64213  -112.13925
  E(xc)   -3985.19350 -3985.40807 -3985.34671    -0.09936     1.99677     1.37868
  Local    2454.98305  2375.90871  2348.72988   286.61546   431.29620   201.79380
  n-local -2662.71861 -2662.71861 -2662.71861     0.00000     0.00000     0.00000
  augment  1410.04584  1410.04584  1410.04584     0.00000     0.00000     0.00000
  Kinetic 10476.47812 10481.67500 10474.60058    -5.90785    -6.86712    10.08499
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.37065   -45.43236   -49.69031    -2.21504    -5.56328     8.15801
  in kB     -33.65013   -32.27325   -35.29792    -1.57347    -3.95193     5.79511
  external pressure =      -33.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -15.10 kB
  Total+kin.   -15.652     -16.439     -13.205       0.771      -2.766       4.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.81065807 eV

  energy  without entropy=    -1440.77793075  energy(sigma->0) =    -1440.79974896
 
 d Force =-0.1375594E+00[-0.262E+00,-0.134E-01]  d Energy =-0.1377517E+00 0.192E-03
 d Force =-0.6506386E+01[-0.833E+01,-0.469E+01]  d Ewald  =-0.6506246E+01-0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0942


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.810658  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.411971 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5511: real time    0.5941
    FEWALD:  cpu time    0.0079: real time    0.0084

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4625.44       4591.83

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2900: real time   15.5269


--------------------------------------- Iteration   4158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7056: real time    3.7060
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8354: real time    3.8637

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1662109E+00  (-0.5853417E-02)
 number of electron     895.9999450 magnetization 
 augmentation part      199.4310028 magnetization 

  free energy =  -0.144064442521E+04  energy without entropy=  -0.144060623464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6343: real time    3.6347
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7814: real time    3.8051

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9086261E-02  (-0.9641981E-02)
 number of electron     895.9999450 magnetization 
 augmentation part      199.4285812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  2.2494  1.8595  1.8595  1.5973  1.5973  1.3151  1.3151  1.0838  1.0838  0.9369
  0.9369  0.8035  0.8035  0.8222  0.8222  0.7171  0.7171  0.6686  0.5609  0.5609
  0.4272  0.4272  0.5068  0.5068  0.4428  0.4428  0.3141  0.3141  0.3734  0.3734
  0.4951  0.3202  0.3202  0.3133  0.4128  0.4128  0.3536  0.3536  0.3698

  free energy =  -0.144065351147E+04  energy without entropy=  -0.144061527407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0558: real time    0.0920
    SETDIJ:  cpu time    0.0242: real time    0.0257
     EDDAV:  cpu time    3.4294: real time    3.4298
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5797: real time    3.6186

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4205699E-03  (-0.5429346E-03)
 number of electron     895.9999450 magnetization 
 augmentation part      199.4290604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.3245  1.9742  1.5593  1.5593  1.4135  1.4135  1.2185  1.2185  0.9930  0.9930
  0.7847  0.7847  0.6028  0.6028  0.7327  0.6775  0.6775  0.5699  0.5699  0.4867
  0.4867  0.2797  0.2797  0.3385  0.3385  0.4651  0.4651  0.4422  0.4135  0.4135
  0.3711  0.3711  0.2965  0.3447  0.3226

  free energy =  -0.144065393204E+04  energy without entropy=  -0.144061588256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0612
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2047: real time    2.2049
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2753: real time    2.2931

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3362544E-04  (-0.6201517E-04)
 number of electron     895.9999450 magnetization 
 augmentation part      199.4290604 magnetization 

  free energy =  -0.144065396567E+04  energy without entropy=  -0.144061587454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5598: real time    0.5611
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0431: real time    0.0434
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.30331-17244.79656-17185.75806  -159.17784  -213.42455   -90.80775
  Hartree  2493.09367  2553.66417  2519.78304  -137.02175  -212.05231  -107.64743
  E(xc)   -3985.22771 -3985.71660 -3985.59831    -0.28406     2.10681     1.40473
  Local    2432.97511  2377.80237  2356.04018   301.02479   425.07190   194.49064
  n-local -2662.42277 -2662.42277 -2662.42277     0.00000     0.00000     0.00000
  augment  1410.04411  1410.04411  1410.04411     0.00000     0.00000     0.00000
  Kinetic 10477.06350 10482.68595 10474.26251    -6.13583    -7.10108    10.58297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.40887   -44.37081   -49.28079    -1.59469    -5.39923     8.02316
  in kB     -32.96692   -31.51917   -35.00701    -1.13280    -3.83539     5.69931
  external pressure =      -33.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -14.53 kB
  Total+kin.   -15.200     -15.548     -12.835       0.996      -2.516       4.521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.65396567 eV

  energy  without entropy=    -1440.61587454  energy(sigma->0) =    -1440.64126862
 
 d Force =-0.1566499E+00[-0.281E+00,-0.328E-01]  d Energy =-0.1566924E+00 0.425E-04
 d Force =-0.6946771E+01[-0.875E+01,-0.514E+01]  d Ewald  =-0.6946404E+01-0.367E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.2293


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.653966  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.255278 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5315: real time    0.6362
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4625.44       4590.56

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4331: real time   15.8878


--------------------------------------- Iteration   4159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1016
    SETDIJ:  cpu time    0.0245: real time    0.0245
     EDDAV:  cpu time    3.7524: real time    3.7529
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8803: real time    3.9462

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1822565E+00  (-0.4824590E-02)
 number of electron     895.9999397 magnetization 
 augmentation part      199.4374811 magnetization 

  free energy =  -0.144047167551E+04  energy without entropy=  -0.144042869512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1073
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    3.6120: real time    3.6124
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7455: real time    3.8165

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8247991E-02  (-0.8814667E-02)
 number of electron     895.9999397 magnetization 
 augmentation part      199.4351905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.3094  1.9844  1.7157  1.7157  1.3948  1.3948  1.3545  1.3545  1.0118  1.0118
  0.8568  0.8568  0.6599  0.6599  0.7109  0.7109  0.7281  0.6231  0.6231  0.4668
  0.4668  0.4920  0.4920  0.4310  0.4310  0.3609  0.3609  0.3256  0.3256  0.2987
  0.3111  0.3111  0.3620  0.3620  0.4404  0.4404  0.3848

  free energy =  -0.144047992351E+04  energy without entropy=  -0.144043707113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0954
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.4504: real time    3.4509
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5835: real time    3.6435

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3152472E-03  (-0.5318951E-03)
 number of electron     895.9999397 magnetization 
 augmentation part      199.4359978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7756
  2.3062  1.9529  1.7289  1.7289  1.4240  1.4240  1.3758  1.3758  1.0426  1.0426
  0.8438  0.8438  0.6590  0.6590  0.7913  0.7913  0.7747  0.4241  0.4241  0.4926
  0.4926  0.5513  0.5513  0.5096  0.5096  0.3492  0.3492  0.2775  0.3213  0.3213
  0.3117  0.3653  0.3653  0.4723  0.4371  0.4371  0.3413  0.4053

  free energy =  -0.144048023875E+04  energy without entropy=  -0.144043745206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0617
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2691: real time    2.2693
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3350: real time    2.3592

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2114182E-04  (-0.6341069E-04)
 number of electron     895.9999397 magnetization 
 augmentation part      199.4359978 magnetization 

  free energy =  -0.144048025989E+04  energy without entropy=  -0.144043742748E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.69682-17244.37357-17190.48106  -164.84083  -208.77369   -88.55897
  Hartree  2502.30647  2553.95207  2517.43350  -143.66577  -210.80448  -103.06667
  E(xc)   -3985.28790 -3986.04907 -3985.86629    -0.47225     2.20744     1.43745
  Local    2412.24662  2377.30703  2363.83202   314.38811   419.50084   187.09732
  n-local -2662.19152 -2662.19152 -2662.19152     0.00000     0.00000     0.00000
  augment  1410.03603  1410.03603  1410.03603     0.00000     0.00000     0.00000
  Kinetic 10477.83839 10483.64456 10474.06923    -6.37564    -7.23673    11.00370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.38021   -43.30595   -48.79958    -0.96638    -5.10662     7.91282
  in kB     -32.23620   -30.76274   -34.66518    -0.68647    -3.62753     5.62094
  external pressure =      -32.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -13.92 kB
  Total+kin.   -14.718     -14.626     -12.421       1.228      -2.174       4.554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.48025989 eV

  energy  without entropy=    -1440.43742748  energy(sigma->0) =    -1440.46598242
 
 d Force =-0.1737149E+00[-0.297E+00,-0.500E-01]  d Energy =-0.1737058E+00-0.915E-05
 d Force =-0.7306755E+01[-0.910E+01,-0.552E+01]  d Ewald  =-0.7306195E+01-0.560E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.0941


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.480260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.081572 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5313: real time    0.5826
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4625.72       4586.77

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4816: real time   15.8316


--------------------------------------- Iteration   4160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0607
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7336: real time    3.7340
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.8861

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1977771E+00  (-0.3919837E-02)
 number of electron     895.9999446 magnetization 
 augmentation part      199.4456800 magnetization 

  free energy =  -0.144028246162E+04  energy without entropy=  -0.144023516634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0726
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6830: real time    3.6834
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8212: real time    3.8503

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7693198E-02  (-0.8280812E-02)
 number of electron     895.9999446 magnetization 
 augmentation part      199.4422160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.2876  1.8657  1.7188  1.5602  1.5602  1.3776  1.1400  1.1400  0.9114  0.9114
  0.7660  0.7660  0.7071  0.7071  0.5669  0.5669  0.7002  0.5567  0.5567  0.2497
  0.4169  0.4169  0.3214  0.3214  0.3984  0.3984  0.4986  0.4715  0.4715  0.3268
  0.3268  0.4311  0.4311  0.4187  0.3824

  free energy =  -0.144029015481E+04  energy without entropy=  -0.144024279047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0641
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4978: real time    3.4981
       DOS:  cpu time    0.0020: real time    0.0031
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6289: real time    3.6592

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3256596E-03  (-0.4637688E-03)
 number of electron     895.9999446 magnetization 
 augmentation part      199.4441659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.2985  1.9475  1.7092  1.7092  1.4328  1.4328  1.1942  1.1942  0.9278  0.9278
  0.7801  0.7801  0.7144  0.7144  0.5979  0.5979  0.6936  0.5903  0.5903  0.2515
  0.3309  0.3309  0.4308  0.4308  0.4286  0.4286  0.5202  0.3174  0.3626  0.3626
  0.4341  0.4341  0.4278  0.4278  0.3495  0.3784

  free energy =  -0.144029048047E+04  energy without entropy=  -0.144024313031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.1025
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1495: real time    2.1498
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2250: real time    2.2803

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2078888E-04  (-0.4575339E-04)
 number of electron     895.9999446 magnetization 
 augmentation part      199.4441659 magnetization 

  free energy =  -0.144029050126E+04  energy without entropy=  -0.144024312945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5571: real time    0.5580
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17213.94288-17242.32472-17195.67506  -169.74515  -204.46478   -86.28184
  Hartree  2511.11129  2555.01426  2514.85405  -149.63164  -210.08484   -98.28615
  E(xc)   -3985.36806 -3986.39625 -3986.14264    -0.65795     2.29698     1.46865
  Local    2392.72045  2374.52109  2372.29217   326.30752   414.88797   179.54636
  n-local -2662.04411 -2662.04411 -2662.04411     0.00000     0.00000     0.00000
  augment  1410.02123  1410.02123  1410.02123     0.00000     0.00000     0.00000
  Kinetic 10478.84621 10484.56322 10474.05666    -6.62918    -7.28817    11.38346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.28734   -42.27677   -48.26918    -0.35640    -4.65286     7.83048
  in kB     -31.45988   -30.03165   -34.28841    -0.25317    -3.30519     5.56244
  external pressure =      -31.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -13.30 kB
  Total+kin.   -14.204     -13.705     -11.984       1.453      -1.717       4.613


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.29050126 eV

  energy  without entropy=    -1440.24312945  energy(sigma->0) =    -1440.27471066
 
 d Force =-0.1894237E+00[-0.313E+00,-0.656E-01]  d Energy =-0.1897586E+00 0.335E-03
 d Force =-0.7609063E+01[-0.940E+01,-0.582E+01]  d Ewald  =-0.7608315E+01-0.748E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.290501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.891814 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5303: real time    0.6242
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4623.61       4584.94

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4982: real time   15.8174


--------------------------------------- Iteration   4161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0992
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7443: real time    3.7447
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8721: real time    3.9363

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2130513E+00  (-0.3988161E-02)
 number of electron     895.9999555 magnetization 
 augmentation part      199.4546532 magnetization 

  free energy =  -0.144007742921E+04  energy without entropy=  -0.144002480128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0820
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6800: real time    3.6803
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0615
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8082: real time    3.8587

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7530571E-02  (-0.8099063E-02)
 number of electron     895.9999555 magnetization 
 augmentation part      199.4519443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.2969  2.0990  1.7568  1.7568  1.4603  1.4603  1.1971  1.1971  0.9872  0.9872
  0.7615  0.7615  0.6132  0.6132  0.7565  0.7565  0.5920  0.5920  0.4450  0.4450
  0.6253  0.5230  0.5230  0.4122  0.4122  0.4958  0.3809  0.3809  0.2963  0.2963
  0.2870  0.4416  0.4085  0.4085  0.3342  0.3679  0.3679  0.3576

  free energy =  -0.144008495978E+04  energy without entropy=  -0.144003245801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0667
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4555: real time    3.4559
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0607
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5921: real time    3.6186

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3123183E-03  (-0.4497136E-03)
 number of electron     895.9999555 magnetization 
 augmentation part      199.4523243 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.2754  2.1227  1.7691  1.7691  1.4538  1.4538  1.2189  1.2189  0.9995  0.9995
  0.8526  0.8526  0.6346  0.6346  0.7332  0.7332  0.6108  0.6108  0.4820  0.4820
  0.5841  0.5841  0.5779  0.3955  0.3955  0.4350  0.4350  0.2781  0.2781  0.3982
  0.3982  0.2874  0.4335  0.4335  0.3345  0.3685  0.3685  0.3518  0.4116

  free energy =  -0.144008527210E+04  energy without entropy=  -0.144003279193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0553: real time    0.0767
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    2.1482: real time    2.1484
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2316: real time    2.2608

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1889729E-04  (-0.4750148E-04)
 number of electron     895.9999555 magnetization 
 augmentation part      199.4523243 magnetization 

  free energy =  -0.144008529100E+04  energy without entropy=  -0.144003278187E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5642: real time    0.5701
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.99816-17238.65240-17201.41644  -173.94318  -200.57719   -84.04713
  Hartree  2519.37970  2556.95419  2512.22518  -154.85988  -209.79788   -93.50438
  E(xc)   -3985.46459 -3986.75412 -3986.42260    -0.84064     2.37428     1.49666
  Local    2374.60282  2369.45834  2381.39361   336.73494   411.17393   172.07550
  n-local -2662.03760 -2662.03760 -2662.03760     0.00000     0.00000     0.00000
  augment  1410.01602  1410.01602  1410.01602     0.00000     0.00000     0.00000
  Kinetic 10480.04070 10485.42518 10474.19280    -6.90465    -7.25814    11.70727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.09257   -41.22187   -47.68052     0.18659    -4.08500     7.72793
  in kB     -30.61116   -29.28229   -33.87025     0.13254    -2.90181     5.48960
  external pressure =      -31.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -12.63 kB
  Total+kin.   -13.627     -12.740     -11.520       1.636      -1.181       4.660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.08529100 eV

  energy  without entropy=    -1440.03278187  energy(sigma->0) =    -1440.06778795
 
 d Force =-0.2049395E+00[-0.330E+00,-0.803E-01]  d Energy =-0.2052103E+00 0.271E-03
 d Force =-0.7876477E+01[-0.966E+01,-0.609E+01]  d Ewald  =-0.7875562E+01-0.914E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.085291  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.686604 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5351: real time    0.6983
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36840.94 KBytes
  max/ min on nodes  :       4625.30       4585.64

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4739: real time   15.9412


--------------------------------------- Iteration   4162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0950
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6656: real time    3.6701
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8010: real time    3.8581

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2282663E+00  (-0.3995344E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4656054 magnetization 

  free energy =  -0.143985700583E+04  energy without entropy=  -0.143979844470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0642
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6777: real time    3.6781
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8385

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7538804E-02  (-0.8115629E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4614901 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7547
  2.2140  2.0370  1.7722  1.7722  1.5043  1.5043  1.1243  1.1243  0.8056  0.8056
  0.6562  0.6562  0.7892  0.7892  0.5923  0.5923  0.6181  0.6181  0.4064  0.4064
  0.2602  0.2602  0.4160  0.4160  0.4932  0.4932  0.5284  0.4893  0.4893  0.2888
  0.4340  0.3818  0.3818  0.3245  0.3420  0.3832

  free energy =  -0.143986454463E+04  energy without entropy=  -0.143980614448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3959: real time    3.3962
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5333: real time    3.5552

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3245147E-03  (-0.4298311E-03)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4620913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  2.2145  2.0411  1.7952  1.7952  1.5241  1.5241  1.1297  1.1297  0.7928  0.7928
  0.6387  0.6387  0.7954  0.7954  0.7963  0.7963  0.5819  0.5819  0.4202  0.4202
  0.2667  0.2667  0.4107  0.4107  0.4616  0.4616  0.5405  0.2874  0.4381  0.4381
  0.3248  0.3567  0.3567  0.4618  0.4618  0.4112  0.4112

  free energy =  -0.143986486915E+04  energy without entropy=  -0.143980640438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1908: real time    2.1910
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2578: real time    2.2826

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2200315E-04  (-0.4402987E-04)
 number of electron     895.9999690 magnetization 
 augmentation part      199.4620913 magnetization 

  free energy =  -0.143986489115E+04  energy without entropy=  -0.143980657869E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.79850-17233.38188-17207.76280  -177.50724  -197.19746   -81.92747
  Hartree  2527.17061  2559.77687  2509.39426  -159.52818  -209.98998   -88.71341
  E(xc)   -3985.57316 -3987.12192 -3986.70620    -1.01889     2.44007     1.51894
  Local    2357.71823  2362.06167  2391.26647   345.87027   408.50656   164.75522
  n-local -2662.10703 -2662.10703 -2662.10703     0.00000     0.00000     0.00000
  augment  1410.01956  1410.01956  1410.01956     0.00000     0.00000     0.00000
  Kinetic 10481.37088 10486.24319 10474.51479    -7.18452    -7.15890    11.97244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.83088   -40.14100   -47.01242     0.63144    -3.39971     7.60572
  in kB     -29.71491   -28.51449   -33.39566     0.44855    -2.41502     5.40278
  external pressure =      -30.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -11.92 kB
  Total+kin.   -13.006     -11.737     -11.017       1.757      -0.565       4.694


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.86489115 eV

  energy  without entropy=    -1439.80657869  energy(sigma->0) =    -1439.84545366
 
 d Force =-0.2203602E+00[-0.345E+00,-0.954E-01]  d Energy =-0.2203998E+00 0.396E-04
 d Force =-0.8125275E+01[-0.992E+01,-0.633E+01]  d Ewald  =-0.8124241E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.864891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.466204 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5329: real time    0.6050
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36844.17 KBytes
  max/ min on nodes  :       4626.84       4585.92

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3702: real time   15.6866


--------------------------------------- Iteration   4163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0873
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7311: real time    3.7315
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8591: real time    3.9092

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2443357E+00  (-0.4884582E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.4741136 magnetization 

  free energy =  -0.143962053346E+04  energy without entropy=  -0.143955581008E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6834: real time    3.6838
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8259: real time    3.8486

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8408787E-02  (-0.8992824E-02)
 number of electron     895.9999814 magnetization 
 augmentation part      199.4700862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.2171  1.9803  1.8191  1.6752  1.6752  1.2916  1.2916  1.0844  1.0844  0.9228
  0.8361  0.8361  0.6929  0.6929  0.7856  0.7856  0.6025  0.6025  0.5166  0.5166
  0.2334  0.4270  0.4270  0.3255  0.3255  0.4325  0.4325  0.2902  0.4562  0.4562
  0.3196  0.3522  0.3522  0.5335  0.4872  0.4872  0.4606  0.3850  0.4119

  free energy =  -0.143962894224E+04  energy without entropy=  -0.143956426496E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0629
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3719: real time    3.3722
       DOS:  cpu time    0.0019: real time    0.0087
    CHARGE:  cpu time    0.0584: real time    0.0698
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5098: real time    3.5478

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3576057E-03  (-0.4629216E-03)
 number of electron     895.9999814 magnetization 
 augmentation part      199.4711221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.2023  2.0613  1.7675  1.7675  1.3664  1.3664  1.1069  1.1069  1.0334  1.0334
  0.9668  0.7562  0.7562  0.5995  0.5995  0.7778  0.4958  0.4958  0.4465  0.4465
  0.5709  0.2483  0.4836  0.4836  0.3935  0.3935  0.3251  0.3251  0.4441  0.4441
  0.3160  0.3635  0.3635  0.4503  0.4503

  free energy =  -0.143962929985E+04  energy without entropy=  -0.143956465144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    1.1415
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2196: real time    2.2198
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2913: real time    3.3910

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3141174E-04  (-0.5250325E-04)
 number of electron     895.9999814 magnetization 
 augmentation part      199.4711221 magnetization 

  free energy =  -0.143962933126E+04  energy without entropy=  -0.143956465817E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5663: real time    0.5684
    STRESS:  cpu time    0.2073: real time    0.2073
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.26440-17226.56219-17214.74687  -180.52415  -194.41773   -79.99365
  Hartree  2534.87067  2563.51523  2506.31993  -163.51203  -210.76882   -84.09827
  E(xc)   -3985.68974 -3987.49458 -3986.98767    -1.18830     2.49102     1.52860
  Local    2341.68815  2352.40474  2402.06211   353.68961   407.04162   157.82125
  n-local -2662.29038 -2662.29038 -2662.29038     0.00000     0.00000     0.00000
  augment  1410.03776  1410.03776  1410.03776     0.00000     0.00000     0.00000
  Kinetic 10482.81406 10486.99699 10474.97547    -7.46608    -6.99733    12.20836
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.46536   -39.02389   -46.26111     0.99904    -2.65123     7.46629
  in kB     -28.74490   -27.72094   -32.86196     0.70968    -1.88332     5.30374
  external pressure =      -29.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -11.16 kB
  Total+kin.   -12.311     -10.690     -10.472       1.835       0.092       4.713


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.62933126 eV

  energy  without entropy=    -1439.56465817  energy(sigma->0) =    -1439.60777356
 
 d Force =-0.2356383E+00[-0.361E+00,-0.110E+00]  d Energy =-0.2355599E+00-0.784E-04
 d Force =-0.8370805E+01[-0.102E+02,-0.657E+01]  d Ewald  =-0.8369748E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1351


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0048

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.629331  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.230644 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5400: real time    0.7988
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4626.70       4588.45

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4586: real time   17.0622


--------------------------------------- Iteration   4164(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0964
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7487: real time    3.7490
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8753: real time    3.9349

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2593814E+00  (-0.5060565E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4852240 magnetization 

  free energy =  -0.143936991849E+04  energy without entropy=  -0.143929945281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4164(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0678
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6721: real time    3.6724
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8025: real time    3.8346

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8272408E-02  (-0.9040105E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4784268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.2063  2.0465  1.9175  1.7030  1.5093  1.5093  1.1085  1.1085  1.1172  1.1172
  0.9481  0.7999  0.7999  0.8173  0.6259  0.6259  0.6823  0.6105  0.6105  0.4793
  0.4793  0.5503  0.4706  0.4706  0.4117  0.4117  0.3527  0.3527  0.2620  0.4376
  0.4376  0.2981  0.3376  0.3376  0.3603  0.3828  0.3828

  free energy =  -0.143937819090E+04  energy without entropy=  -0.143930758734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4164(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1091
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4373: real time    3.4377
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6112: real time    3.6424

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3973077E-03  (-0.5154086E-03)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4809189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2360  2.0739  1.8803  1.6910  1.5086  1.5086  1.1457  1.1457  1.1056  1.1056
  0.8975  0.8975  0.9325  0.6179  0.6179  0.8132  0.6826  0.6290  0.6290  0.5110
  0.5110  0.4198  0.4198  0.4846  0.4846  0.2423  0.5161  0.3599  0.3599  0.4434
  0.4434  0.3339  0.3339  0.3312  0.3810  0.3810  0.3733  0.3733

  free energy =  -0.143937858821E+04  energy without entropy=  -0.143930804673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4164(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0819
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2742: real time    2.2744
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3352: real time    2.3840

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1234277E-04  (-0.6246144E-04)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4809189 magnetization 

  free energy =  -0.143937860055E+04  energy without entropy=  -0.143930801615E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.31009-17218.26882-17222.37263  -183.09237  -192.33368   -78.31126
  Hartree  2541.70914  2567.76005  2502.85600  -167.00732  -211.94457   -79.53232
  E(xc)   -3985.82375 -3987.87714 -3987.27605    -1.34427     2.52310     1.52434
  Local    2327.04053  2340.77572  2413.73805   360.46840   406.65938   151.22311
  n-local -2662.59769 -2662.59769 -2662.59769     0.00000     0.00000     0.00000
  augment  1410.01646  1410.01646  1410.01646     0.00000     0.00000     0.00000
  Kinetic 10484.42555 10487.71827 10475.66330    -7.74893    -6.75588    12.39218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.17132   -38.10462   -45.60404     1.27550    -1.85164     7.29603
  in kB     -27.82567   -27.06793   -32.39520     0.90606    -1.31533     5.18280
  external pressure =      -29.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -10.48 kB
  Total+kin.   -11.661      -9.771     -10.012       1.860       0.780       4.706


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.37860055 eV

  energy  without entropy=    -1439.30801615  energy(sigma->0) =    -1439.35507242
 
 d Force =-0.2508591E+00[-0.377E+00,-0.125E+00]  d Energy =-0.2507307E+00-0.128E-03
 d Force =-0.8622236E+01[-0.104E+02,-0.681E+01]  d Ewald  =-0.8621229E+01-0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1296


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.378601  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.979913 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5341: real time    0.6349
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4624.45       4589.86

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5830: real time   16.0007


--------------------------------------- Iteration   4165(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0636
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8083: real time    3.8087
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9354: real time    3.9618

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2749160E+00  (-0.5454369E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4909648 magnetization 

  free energy =  -0.143910367224E+04  energy without entropy=  -0.143902759546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4165(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0753
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6667: real time    3.6673
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8169: real time    3.8382

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9122943E-02  (-0.9847486E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4885264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1469  2.1469  1.8706  1.6132  1.4813  1.4813  1.3174  1.3174  0.8744  0.8744
  0.8860  0.8860  0.6242  0.6242  0.7552  0.7552  0.4872  0.4872  0.2854  0.2854
  0.6100  0.5872  0.4634  0.4634  0.3630  0.3630  0.4239  0.4239  0.3165  0.4674
  0.3661  0.3793  0.3793  0.4317  0.4317

  free energy =  -0.143911279518E+04  energy without entropy=  -0.143903680043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4165(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0806
    SETDIJ:  cpu time    0.0257: real time    0.0317
     EDDAV:  cpu time    3.4745: real time    3.4749
       DOS:  cpu time    0.0019: real time    0.6109
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6103: real time    4.2646

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3482354E-03  (-0.6028575E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4890043 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1346  2.1346  1.8600  1.6524  1.5155  1.5155  1.3257  1.3257  0.8858  0.8858
  0.8705  0.8705  0.6274  0.6274  0.7505  0.7505  0.5025  0.5025  0.6222  0.6222
  0.2736  0.2736  0.4228  0.4228  0.4530  0.4530  0.3575  0.3575  0.4942  0.4417
  0.4417  0.3252  0.3910  0.3910  0.3808  0.3656

  free energy =  -0.143911314342E+04  energy without entropy=  -0.143903725527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4165(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.5267
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3066: real time    2.3070
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3875: real time    2.8605

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.9932519E-05  (-0.7147285E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      199.4890043 magnetization 

  free energy =  -0.143911315335E+04  energy without entropy=  -0.143903735880E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.85270-17208.60671-17230.61539  -185.31435  -191.04098   -76.93967
  Hartree  2548.31238  2572.99657  2499.49918  -169.85454  -213.99907   -75.44124
  E(xc)   -3985.97753 -3988.26715 -3987.56378    -1.48332     2.53871     1.50491
  Local    2313.21381  2326.92807  2425.96992   366.14112   407.89861   145.47144
  n-local -2663.04138 -2663.04138 -2663.04138     0.00000     0.00000     0.00000
  augment  1409.96485  1409.96485  1409.96485     0.00000     0.00000     0.00000
  Kinetic 10486.09394 10488.33593 10476.47972    -8.00356    -6.44077    12.54966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.91812   -37.32130   -44.93837     1.48535    -1.04350     7.14510
  in kB     -26.93544   -26.51149   -31.92234     1.05513    -0.74126     5.07558
  external pressure =      -28.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -9.85 kB
  Total+kin.   -11.030      -8.941      -9.565       1.853       1.470       4.706


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.11315335 eV

  energy  without entropy=    -1439.03735880  energy(sigma->0) =    -1439.08788850
 
 d Force =-0.2654728E+00[-0.392E+00,-0.139E+00]  d Energy =-0.2654472E+00-0.256E-04
 d Force =-0.8878303E+01[-0.107E+02,-0.705E+01]  d Ewald  =-0.8877350E+01-0.953E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0935


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.113153  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.714466 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5359: real time    0.5857
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4626.00       4588.88

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6913: real time   16.9852


--------------------------------------- Iteration   4166(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0952
    SETDIJ:  cpu time    0.0249: real time    0.0257
     EDDAV:  cpu time    3.7350: real time    3.7354
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8608: real time    3.9202

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2875949E+00  (-0.4735025E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5040296 magnetization 

  free energy =  -0.143882554851E+04  energy without entropy=  -0.143874610769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4166(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0634
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6772: real time    3.6776
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8145: real time    3.8350

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7932579E-02  (-0.8763060E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.4989004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.0941  2.0941  1.8799  1.6229  1.5629  1.5629  1.3812  1.3812  0.8596  0.8596
  0.7781  0.7781  0.8704  0.8340  0.8340  0.5530  0.5530  0.4863  0.4863  0.6510
  0.6510  0.6313  0.2698  0.2698  0.5066  0.5066  0.3739  0.3739  0.4268  0.4268
  0.3087  0.3944  0.3944  0.3670  0.3670  0.4314  0.4010  0.4010

  free energy =  -0.143883348109E+04  energy without entropy=  -0.143875420190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4166(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0684: real time    0.0978
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5003: real time    3.5006
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6638: real time    3.6943

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2982973E-03  (-0.4923040E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.4995304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0942  2.0942  1.8804  1.6629  1.6096  1.6096  1.3533  1.3533  0.9252  0.9252
  0.9009  0.7888  0.7888  0.7892  0.7892  0.6131  0.6131  0.6698  0.6698  0.4883
  0.4883  0.6176  0.2630  0.2630  0.4927  0.4927  0.3668  0.3668  0.4267  0.4267
  0.3045  0.3973  0.3973  0.4240  0.4240  0.3664  0.3664  0.3965  0.4222

  free energy =  -0.143883377939E+04  energy without entropy=  -0.143875426390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4166(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0637
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1805: real time    2.1807
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2522: real time    2.2728

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.5548478E-05  (-0.5037738E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.4995304 magnetization 

  free energy =  -0.143883378493E+04  energy without entropy=  -0.143875442774E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0403: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.81502-17197.70610-17239.41636  -187.29256  -190.63261   -75.93240
  Hartree  2554.80001  2579.17508  2495.76063  -171.97575  -216.46469   -71.57408
  E(xc)   -3986.12886 -3988.64033 -3987.83169    -1.60591     2.53279     1.46764
  Local    2300.04676  2311.05396  2439.16777   370.66607   410.38793   140.27941
  n-local -2663.62372 -2663.62372 -2663.62372     0.00000     0.00000     0.00000
  augment  1409.92793  1409.92793  1409.92793     0.00000     0.00000     0.00000
  Kinetic 10487.88628 10488.91471 10477.56104    -8.21745    -6.04520    12.68000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.53810   -36.52995   -44.08588     1.57440    -0.22178     6.92058
  in kB     -25.95514   -25.94935   -31.31677     1.11839    -0.15754     4.91609
  external pressure =      -27.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -9.13 kB
  Total+kin.   -10.294      -8.102      -9.001       1.778       2.165       4.646


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.83378493 eV

  energy  without entropy=    -1438.75442774  energy(sigma->0) =    -1438.80733254
 
 d Force =-0.2790010E+00[-0.406E+00,-0.152E+00]  d Energy =-0.2793684E+00 0.367E-03
 d Force =-0.9138362E+01[-0.110E+02,-0.730E+01]  d Ewald  =-0.9137561E+01-0.801E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1442


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.833785  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.435098 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5295: real time    0.6464
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4627.41       4586.91

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5360: real time   15.9106


--------------------------------------- Iteration   4167(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6795: real time    3.6798
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8065: real time    3.8344

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2985453E+00  (-0.3798184E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.5130759 magnetization 

  free energy =  -0.143853523412E+04  energy without entropy=  -0.143845421592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4167(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0756
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6928: real time    3.6931
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8221: real time    3.8625

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6984977E-02  (-0.7652748E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.5094541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.0933  2.0933  1.7045  1.5726  1.5726  1.3770  1.0979  1.0979  0.9114  0.9114
  0.9890  0.9890  0.7170  0.7170  0.6493  0.6493  0.6553  0.4671  0.4671  0.4879
  0.4879  0.5137  0.5137  0.4474  0.4474  0.2945  0.2945  0.4384  0.4384  0.2854
  0.3055  0.3702  0.3702  0.3775  0.3775  0.3887

  free energy =  -0.143854221910E+04  energy without entropy=  -0.143846128098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4167(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0643
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3415: real time    3.3418
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4794: real time    3.5003

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2401208E-03  (-0.4197101E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.5103581 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.1033  2.1033  1.6903  1.6171  1.6171  1.4376  1.0838  1.0838  0.9234  0.9234
  0.9889  0.9889  0.7087  0.7087  0.7327  0.7327  0.6299  0.5257  0.5257  0.4632
  0.4632  0.5272  0.5272  0.3030  0.3030  0.5001  0.5001  0.4252  0.4252  0.2834
  0.3723  0.3723  0.3474  0.3474  0.3989  0.3796  0.3796

  free energy =  -0.143854245922E+04  energy without entropy=  -0.143846141017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4167(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0671
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1197: real time    2.1200
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1962: real time    2.2158

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.7340859E-05  (-0.4380763E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.5103581 magnetization 

  free energy =  -0.143854246656E+04  energy without entropy=  -0.143846143618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.13238-17185.72467-17248.68783  -189.12500  -191.19447   -75.33644
  Hartree  2561.06619  2586.17153  2491.81341  -174.00284  -219.61694   -67.93624
  E(xc)   -3986.28361 -3988.99600 -3988.08841    -1.71075     2.51037     1.40902
  Local    2287.53446  2293.38620  2453.03461   374.80383   414.49542   135.72149
  n-local -2664.33726 -2664.33726 -2664.33726     0.00000     0.00000     0.00000
  augment  1409.89734  1409.89734  1409.89734     0.00000     0.00000     0.00000
  Kinetic 10489.72567 10489.38578 10478.86860    -8.37868    -5.57201    12.79866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.16108   -35.84856   -43.13102     1.58656     0.62237     6.65650
  in kB     -24.97696   -25.46532   -30.63847     1.12703     0.44211     4.72850
  external pressure =      -27.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -8.42 kB
  Total+kin.    -9.541      -7.344      -8.380       1.669       2.873       4.549


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.54246656 eV

  energy  without entropy=    -1438.46143618  energy(sigma->0) =    -1438.51545643
 
 d Force =-0.2909296E+00[-0.418E+00,-0.163E+00]  d Energy =-0.2913184E+00 0.389E-03
 d Force =-0.9392854E+01[-0.112E+02,-0.754E+01]  d Ewald  =-0.9392250E+01-0.604E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0953


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.542467  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.143779 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5206: real time    0.5747
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4628.53       4587.33

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.2303: real time   15.4695


--------------------------------------- Iteration   4168(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0872
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7467: real time    3.7470
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8738: real time    3.9248

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3071785E+00  (-0.3379881E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5255858 magnetization 

  free energy =  -0.143823528072E+04  energy without entropy=  -0.143815427638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4168(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0550: real time    0.0879
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6962: real time    3.7013
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8461: real time    3.8848

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6715245E-02  (-0.7363047E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5196150 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1023  2.1023  1.9448  1.6014  1.6014  1.1289  1.1289  1.1291  1.1291  1.0636
  0.9862  0.9862  0.7902  0.7902  0.8269  0.7004  0.7004  0.5762  0.5762  0.4610
  0.4610  0.5648  0.5648  0.5592  0.5592  0.4136  0.4136  0.3186  0.3186  0.3400
  0.3400  0.2830  0.3154  0.3960  0.3960  0.3684  0.3684  0.4419  0.4419

  free energy =  -0.143824199597E+04  energy without entropy=  -0.143816098886E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4168(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0668
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3959: real time    3.3962
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5265: real time    3.5582

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.1934763E-03  (-0.4199065E-03)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5203759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.0532  2.0532  1.9507  1.7425  1.4614  1.4614  1.1299  1.1299  0.8337  0.8337
  0.8807  0.8807  0.8698  0.6593  0.6593  0.4895  0.4895  0.6501  0.5785  0.5785
  0.5571  0.5571  0.2978  0.2978  0.4634  0.4634  0.3803  0.3803  0.2801  0.3716
  0.3716  0.3004  0.3817  0.3817  0.3588

  free energy =  -0.143824218944E+04  energy without entropy=  -0.143816132951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4168(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0864
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.1412: real time    2.1426
       DOS:  cpu time    0.0019: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2123: real time    2.2567

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1465326E-04  (-0.4903816E-04)
 number of electron     895.9999893 magnetization 
 augmentation part      199.5203759 magnetization 

  free energy =  -0.143824220410E+04  energy without entropy=  -0.143816130190E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5680: real time    0.5683
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.75398-17172.84874-17258.31648  -190.90176  -192.80310   -75.19128
  Hartree  2566.80096  2593.51224  2487.85343  -175.40916  -223.41695   -64.83029
  E(xc)   -3986.45013 -3989.34189 -3988.33534    -1.79711     2.46920     1.33103
  Local    2275.89685  2274.51533  2467.21914   378.07030   420.19570   132.15335
  n-local -2665.14271 -2665.14271 -2665.14271     0.00000     0.00000     0.00000
  augment  1409.85010  1409.85010  1409.85010     0.00000     0.00000     0.00000
  Kinetic 10491.57377 10489.74480 10480.33587    -8.48154    -5.03778    12.89698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.85661   -35.34234   -42.16747     1.48074     1.40707     6.35981
  in kB     -24.05032   -25.10572   -29.95400     1.05185     0.99952     4.51774
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -7.77 kB
  Total+kin.    -8.817      -6.719      -7.766       1.498       3.537       4.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.24220410 eV

  energy  without entropy=    -1438.16130190  energy(sigma->0) =    -1438.21523670
 
 d Force =-0.2999819E+00[-0.427E+00,-0.173E+00]  d Energy =-0.3002625E+00 0.281E-03
 d Force =-0.9626464E+01[-0.115E+02,-0.777E+01]  d Ewald  =-0.9626035E+01-0.429E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1155


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.242204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.843517 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5298: real time    0.6234
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4629.38       4589.44

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4101: real time   15.7985


--------------------------------------- Iteration   4169(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0643
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7218: real time    3.7227
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8493: real time    3.8776

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3118495E+00  (-0.3806308E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5328431 magnetization 

  free energy =  -0.143793033993E+04  energy without entropy=  -0.143785110200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4169(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0805
    SETDIJ:  cpu time    0.0254: real time    0.0264
     EDDAV:  cpu time    3.6481: real time    3.6484
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7780: real time    3.8239

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6799863E-02  (-0.7363591E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5295058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.0161  2.0161  1.9598  1.7872  1.5003  1.5003  1.1704  1.1704  0.9589  0.9589
  0.8550  0.8550  0.8086  0.8086  0.6858  0.6858  0.4789  0.4789  0.5860  0.5860
  0.6011  0.6011  0.3901  0.3901  0.2991  0.2991  0.2829  0.2829  0.5081  0.4469
  0.4469  0.3489  0.3489  0.4503  0.3907  0.3806  0.3498

  free energy =  -0.143793713980E+04  energy without entropy=  -0.143785778455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4169(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0635
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3248: real time    3.3252
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4631: real time    3.4903

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2367696E-03  (-0.3863820E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5300930 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1048  2.1048  1.9565  1.8198  1.5359  1.5359  1.1414  1.1414  0.9912  0.9912
  0.8701  0.8701  0.8005  0.8005  0.7171  0.7171  0.4709  0.4709  0.6956  0.6141
  0.6141  0.4287  0.4287  0.5197  0.5197  0.5288  0.2234  0.4197  0.4197  0.2735
  0.3208  0.3208  0.4442  0.3527  0.3527  0.3752  0.3555  0.3555

  free energy =  -0.143793737657E+04  energy without entropy=  -0.143785820443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4169(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0748
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1056: real time    2.1059
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1711: real time    2.2021

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2118760E-04  (-0.4387698E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5300930 magnetization 

  free energy =  -0.143793739775E+04  energy without entropy=  -0.143785817213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0041
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.64386-17159.28674-17268.16619  -192.70420  -195.52133   -75.53172
  Hartree  2572.04099  2601.61617  2483.86604  -176.36679  -227.91084   -62.26025
  E(xc)   -3986.62758 -3989.66572 -3988.57145    -1.86177     2.40550     1.23149
  Local    2265.04122  2254.16600  2481.58926   380.76959   427.59718   129.60270
  n-local -2666.01071 -2666.01071 -2666.01071     0.00000     0.00000     0.00000
  augment  1409.77658  1409.77658  1409.77658     0.00000     0.00000     0.00000
  Kinetic 10493.41699 10489.97016 10481.97443    -8.53205    -4.44231    12.98369
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.63784   -35.06573   -41.17350     1.30479     2.12820     6.02591
  in kB     -23.18455   -24.90923   -29.24793     0.92687     1.51178     4.28056
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -7.18 kB
  Total+kin.    -8.128      -6.270      -7.140       1.303       4.155       4.255


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.93739775 eV

  energy  without entropy=    -1437.85817213  energy(sigma->0) =    -1437.91098921
 
 d Force =-0.3047139E+00[-0.431E+00,-0.179E+00]  d Energy =-0.3048063E+00 0.924E-04
 d Force =-0.9823031E+01[-0.117E+02,-0.796E+01]  d Ewald  =-0.9822789E+01-0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.937398  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.538710 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5226: real time    0.6166
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4627.12       4593.66

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.1889: real time   15.5405


--------------------------------------- Iteration   4170(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0627
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7188: real time    3.7192
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8443: real time    3.8702

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3130634E+00  (-0.4343982E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.5416330 magnetization 

  free energy =  -0.143762431319E+04  energy without entropy=  -0.143754753567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4170(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6707: real time    3.6720
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8010: real time    3.8302

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7818079E-02  (-0.8396485E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.5393609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1466  2.0946  1.7624  1.7624  1.4142  1.4142  1.1845  1.0898  1.0898  0.9581
  0.9581  0.8220  0.8220  0.5972  0.5972  0.4236  0.4236  0.6187  0.6187  0.5773
  0.5773  0.2458  0.2458  0.4245  0.4245  0.4894  0.4894  0.3595  0.3595  0.3724
  0.3724  0.3340  0.3487  0.4210  0.4210

  free energy =  -0.143763213127E+04  energy without entropy=  -0.143755567373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4170(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0661
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4124: real time    3.4127
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5489: real time    3.5719

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3050660E-03  (-0.4457401E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.5389298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1535  2.0950  1.7602  1.7602  1.4445  1.4445  1.2084  1.0584  1.0584  0.9021
  0.9021  0.9392  0.9392  0.6051  0.6051  0.6889  0.6889  0.4304  0.4304  0.5621
  0.5621  0.5147  0.5147  0.4031  0.4031  0.2504  0.2504  0.3038  0.3716  0.3716
  0.3599  0.3599  0.4054  0.4054  0.4114  0.4114

  free energy =  -0.143763243634E+04  energy without entropy=  -0.143755580852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4170(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0636
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1496: real time    2.1498
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2209: real time    2.2411

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1873752E-04  (-0.4519804E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.5389298 magnetization 

  free energy =  -0.143763245507E+04  energy without entropy=  -0.143755586806E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0670: real time    0.0672
    FORHAR:  cpu time    0.0427: real time    0.0434
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.78212-17145.26546-17278.08334  -194.60189  -199.39191   -76.38751
  Hartree  2577.08367  2610.28917  2479.79354  -176.88961  -232.85948   -60.26326
  E(xc)   -3986.80694 -3989.96052 -3988.78975    -1.90481     2.32864     1.11248
  Local    2254.71872  2232.84607  2496.12429   382.95876   436.51559   128.14234
  n-local -2666.95341 -2666.95341 -2666.95341     0.00000     0.00000     0.00000
  augment  1409.69580  1409.69580  1409.69580     0.00000     0.00000     0.00000
  Kinetic 10495.21881 10490.11479 10483.73534    -8.53812    -3.81319    13.06178
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.45694   -34.86504   -40.10900     1.02432     2.77965     5.66583
  in kB     -22.34570   -24.76667   -28.49175     0.72764     1.97455     4.02477
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.60 kB
  Total+kin.    -7.437      -5.895      -6.469       1.060       4.725       4.063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.63245507 eV

  energy  without entropy=    -1437.55586806  energy(sigma->0) =    -1437.60692607
 
 d Force =-0.3046439E+00[-0.430E+00,-0.179E+00]  d Energy =-0.3049427E+00 0.299E-03
 d Force =-0.9966031E+01[-0.118E+02,-0.810E+01]  d Ewald  =-0.9965968E+01-0.630E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.632455  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.233768 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5358: real time    0.6729
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4626.42       4592.95

    ORTHCH:  cpu time    0.2560: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3761: real time   15.7020


--------------------------------------- Iteration   4171(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1332
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    3.7127: real time    3.7131
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8391: real time    3.9366

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3099388E+00  (-0.5404239E-02)
 number of electron     895.9999637 magnetization 
 augmentation part      199.5513275 magnetization 

  free energy =  -0.143732249755E+04  energy without entropy=  -0.143724911251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4171(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.1081
    SETDIJ:  cpu time    0.0258: real time    0.0272
     EDDAV:  cpu time    3.6382: real time    3.6385
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7844: real time    3.8424

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9270125E-02  (-0.9867430E-02)
 number of electron     895.9999637 magnetization 
 augmentation part      199.5468036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.2841  2.0352  1.7323  1.7323  1.4667  1.4667  1.4510  1.0555  1.0555  0.9947
  0.9947  0.8599  0.8599  0.7570  0.7570  0.5680  0.5680  0.4342  0.4342  0.5882
  0.5882  0.2301  0.5757  0.4815  0.4815  0.5245  0.5245  0.2574  0.3276  0.3276
  0.4056  0.4056  0.4179  0.4179  0.3242  0.4157  0.3655  0.3655

  free energy =  -0.143733176767E+04  energy without entropy=  -0.143725820398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4171(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0833
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.5198: real time    3.5201
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6489: real time    3.6965

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3653987E-03  (-0.5515206E-03)
 number of electron     895.9999637 magnetization 
 augmentation part      199.5474942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7725
  2.2739  2.0662  1.7504  1.7504  1.6073  1.4663  1.4663  1.0542  1.0542  1.0188
  1.0188  0.8345  0.8345  0.7473  0.7473  0.5660  0.5660  0.4465  0.4465  0.6096
  0.6096  0.6027  0.6027  0.4730  0.4730  0.2233  0.4001  0.4001  0.4549  0.4549
  0.2581  0.3260  0.3260  0.3155  0.3155  0.4378  0.3988  0.3580  0.3731

  free energy =  -0.143733213307E+04  energy without entropy=  -0.143725874951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4171(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0667
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2551: real time    2.2554
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3257: real time    2.3497

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2244624E-04  (-0.5613800E-04)
 number of electron     895.9999637 magnetization 
 augmentation part      199.5474942 magnetization 

  free energy =  -0.143733215552E+04  energy without entropy=  -0.143725871247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5537: real time    0.5541
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17133.16391-17131.02339-17287.90460  -196.65195  -204.43780   -77.78364
  Hartree  2581.84259  2619.23604  2475.82151  -177.24620  -238.61871   -58.67148
  E(xc)   -3986.99039 -3990.22772 -3988.99191    -1.93151     2.24526     0.97848
  Local    2244.94775  2210.99174  2510.42258   384.97649   447.37398   127.62482
  n-local -2667.88204 -2667.88204 -2667.88204     0.00000     0.00000     0.00000
  augment  1409.59284  1409.59284  1409.59284     0.00000     0.00000     0.00000
  Kinetic 10496.92765 10490.17299 10485.54090    -8.48681    -3.19160    13.11638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.35698   -34.77103   -39.03220     0.66002     3.37113     5.26457
  in kB     -21.56433   -24.69988   -27.72684     0.46885     2.39471     3.73973
  external pressure =      -24.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.06 kB
  Total+kin.    -6.773      -5.620      -5.793       0.786       5.255       3.832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.33215552 eV

  energy  without entropy=    -1437.25871247  energy(sigma->0) =    -1437.30767450
 
 d Force =-0.2995973E+00[-0.424E+00,-0.175E+00]  d Energy =-0.3002996E+00 0.702E-03
 d Force =-0.1003874E+02[-0.119E+02,-0.817E+01]  d Ewald  =-0.1003882E+02 0.791E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.332156  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.933468 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5340: real time    0.7299
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4625.02       4592.11

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5464: real time   16.1008


--------------------------------------- Iteration   4172(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1189
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7960: real time    3.7965
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9234: real time    4.0056

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2989480E+00  (-0.5115372E-02)
 number of electron     895.9999563 magnetization 
 augmentation part      199.5585014 magnetization 

  free energy =  -0.143703318511E+04  energy without entropy=  -0.143696285462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4172(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0824
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6372: real time    3.6375
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0070: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7861: real time    3.8142

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8452180E-02  (-0.8994697E-02)
 number of electron     895.9999563 magnetization 
 augmentation part      199.5560620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.3315  2.1438  1.7950  1.5593  1.5593  1.3238  1.1215  1.1215  0.9014  0.9014
  0.8626  0.8626  0.6359  0.6359  0.5556  0.5556  0.4867  0.4867  0.6748  0.6146
  0.6146  0.4250  0.4250  0.2241  0.2509  0.2884  0.2884  0.3650  0.3650  0.4568
  0.4568  0.3571  0.3571  0.4206  0.4206  0.3902

  free energy =  -0.143704163729E+04  energy without entropy=  -0.143697144533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4172(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.1307
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4440: real time    3.4443
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5776: real time    3.6697

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3722906E-03  (-0.5016927E-03)
 number of electron     895.9999563 magnetization 
 augmentation part      199.5568685 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  2.3183  2.1416  1.7580  1.5956  1.5956  1.3237  1.1307  1.1307  0.9142  0.9142
  0.8892  0.8892  0.7004  0.7004  0.6224  0.6224  0.4950  0.4950  0.5605  0.5605
  0.6639  0.4485  0.4485  0.2285  0.2540  0.2540  0.4316  0.4316  0.4524  0.4524
  0.2889  0.3386  0.3386  0.3796  0.3796  0.3908  0.3908

  free energy =  -0.143704200958E+04  energy without entropy=  -0.143697192774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4172(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.0846
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2031: real time    2.2033
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2857: real time    2.3172

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4303309E-04  (-0.5610383E-04)
 number of electron     895.9999563 magnetization 
 augmentation part      199.5568685 magnetization 

  free energy =  -0.143704205262E+04  energy without entropy=  -0.143697190945E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17127.79589-17116.80560-17297.46276  -198.90077  -210.65819   -79.73831
  Hartree  2586.26903  2628.54214  2471.89035  -177.30418  -244.89022   -57.67561
  E(xc)   -3987.16176 -3990.44989 -3989.16312    -1.93867     2.15133     0.82738
  Local    2235.85087  2188.77330  2524.43394   386.71534   459.84546   128.27435
  n-local -2668.84493 -2668.84493 -2668.84493     0.00000     0.00000     0.00000
  augment  1409.52175  1409.52175  1409.52175     0.00000     0.00000     0.00000
  Kinetic 10498.55710 10490.20718 10487.36995    -8.38569    -2.57487    13.15812
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.23531   -34.68753   -37.88629     0.18603     3.87350     4.84593
  in kB     -20.76754   -24.64057   -26.91283     0.13215     2.75157     3.44234
  external pressure =      -24.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -5.50 kB
  Total+kin.    -6.060      -5.382      -5.068       0.462       5.726       3.581


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.04205262 eV

  energy  without entropy=    -1436.97190945  energy(sigma->0) =    -1437.01867156
 
 d Force =-0.2895110E+00[-0.413E+00,-0.166E+00]  d Energy =-0.2901029E+00 0.592E-03
 d Force =-0.1002725E+02[-0.119E+02,-0.816E+01]  d Ewald  =-0.1002742E+02 0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1385


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.042053  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.643365 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5300: real time    0.6177
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4620.94       4593.66

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5184: real time   15.9864


--------------------------------------- Iteration   4173(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0633
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7036: real time    3.7040
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8299: real time    3.8595

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2830239E+00  (-0.4057318E-02)
 number of electron     895.9999580 magnetization 
 augmentation part      199.5687850 magnetization 

  free energy =  -0.143675898564E+04  energy without entropy=  -0.143669250274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4173(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0917
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6626: real time    3.6629
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0628
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7937: real time    3.8535

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7388704E-02  (-0.7953126E-02)
 number of electron     895.9999579 magnetization 
 augmentation part      199.5652687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  2.3177  2.0973  1.8055  1.5693  1.5693  1.2728  1.1681  1.1681  1.0385  1.0385
  0.9612  0.9612  0.7983  0.7983  0.6085  0.6085  0.5817  0.5817  0.6621  0.5847
  0.5847  0.4594  0.4594  0.4201  0.4201  0.2505  0.2505  0.2488  0.4641  0.4641
  0.2877  0.3884  0.3884  0.3458  0.3458  0.3723  0.3992  0.3992  0.4085

  free energy =  -0.143676637434E+04  energy without entropy=  -0.143669994615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4173(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0797
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.2921: real time    3.2924
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4400: real time    3.4679

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3270931E-03  (-0.4179571E-03)
 number of electron     895.9999579 magnetization 
 augmentation part      199.5654878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.3559  1.9008  1.8435  1.8435  1.2519  1.2057  1.2057  1.1398  1.1398  0.9095
  0.9095  0.7073  0.7073  0.6491  0.6491  0.7241  0.5115  0.5115  0.5295  0.5295
  0.4209  0.4209  0.2572  0.2572  0.4470  0.4470  0.3122  0.3321  0.3321  0.3849
  0.3849  0.4662  0.4399  0.4399  0.4032

  free energy =  -0.143676670143E+04  energy without entropy=  -0.143670024812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4173(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0841
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.1474: real time    2.1476
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2261: real time    2.2595

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3947903E-04  (-0.4949928E-04)
 number of electron     895.9999579 magnetization 
 augmentation part      199.5654878 magnetization 

  free energy =  -0.143676674091E+04  energy without entropy=  -0.143670027037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5549: real time    0.5559
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.69648-17102.85338-17306.59102  -201.38238  -218.02685   -82.26303
  Hartree  2590.20275  2637.89377  2468.24091  -177.28765  -251.77237   -57.23989
  E(xc)   -3987.32822 -3990.63442 -3989.31079    -1.93147     2.05087     0.66112
  Local    2227.55153  2166.70810  2537.72102   388.43334   474.03439   130.05357
  n-local -2669.75662 -2669.75662 -2669.75662     0.00000     0.00000     0.00000
  augment  1409.45662  1409.45662  1409.45662     0.00000     0.00000     0.00000
  Kinetic 10500.02053 10490.22473 10489.14334    -8.21266    -1.99420    13.18588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.18136   -34.59269   -36.72802    -0.38082     4.29183     4.39765
  in kB     -20.01886   -24.57320   -26.09005    -0.27052     3.04874     3.12391
  external pressure =      -23.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.95 kB
  Total+kin.    -5.358      -5.171      -4.333       0.101       6.142       3.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.76674091 eV

  energy  without entropy=    -1436.70027037  energy(sigma->0) =    -1436.74458406
 
 d Force =-0.2748229E+00[-0.398E+00,-0.152E+00]  d Energy =-0.2753117E+00 0.489E-03
 d Force =-0.9922989E+01[-0.118E+02,-0.806E+01]  d Ewald  =-0.9923197E+01 0.209E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.766741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.368053 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5375: real time    0.5999
    FEWALD:  cpu time    0.0085: real time    0.0088

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4619.67       4595.91

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2363: real time   15.5396


--------------------------------------- Iteration   4174(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7411: real time    3.7414
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8676: real time    3.8928

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2639619E+00  (-0.4063437E-02)
 number of electron     895.9999695 magnetization 
 augmentation part      199.5770970 magnetization 

  free energy =  -0.143650273956E+04  energy without entropy=  -0.143644094539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4174(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0896
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6759: real time    3.6763
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8600

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6793884E-02  (-0.7458814E-02)
 number of electron     895.9999695 magnetization 
 augmentation part      199.5719565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.3717  1.9221  1.8373  1.8373  1.3114  1.2019  1.2019  1.1946  1.1946  1.0154
  1.0154  0.7811  0.7811  0.6852  0.6852  0.5463  0.5463  0.7134  0.5068  0.5068
  0.2567  0.2567  0.4371  0.4371  0.5769  0.4525  0.4525  0.3236  0.3469  0.3469
  0.3427  0.3427  0.4503  0.4503  0.3904  0.4364  0.4921

  free energy =  -0.143650953344E+04  energy without entropy=  -0.143644772791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4174(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0762
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.2930: real time    3.2934
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4241: real time    3.4634

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2870870E-03  (-0.3882612E-03)
 number of electron     895.9999695 magnetization 
 augmentation part      199.5725614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.3661  1.9078  1.8684  1.8684  1.3115  1.2705  1.2705  1.1908  1.1908  1.0434
  1.0434  0.7622  0.7622  0.5931  0.5931  0.7497  0.7497  0.7129  0.4599  0.4599
  0.5106  0.5106  0.5176  0.5176  0.4122  0.4122  0.2882  0.2882  0.2519  0.3452
  0.3452  0.3274  0.3274  0.5046  0.4635  0.4558  0.3869  0.4098

  free energy =  -0.143650982053E+04  energy without entropy=  -0.143644800712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4174(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0633
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0811: real time    2.0813
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1435: real time    2.1717

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2681378E-04  (-0.3913525E-04)
 number of electron     895.9999695 magnetization 
 augmentation part      199.5725614 magnetization 

  free energy =  -0.143650984735E+04  energy without entropy=  -0.143644800502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0417: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.89380-17089.39799-17315.12858  -204.12025  -226.49203   -85.36286
  Hartree  2593.63186  2647.26708  2464.79013  -177.21061  -259.13009   -57.50738
  E(xc)   -3987.49946 -3990.78972 -3989.44478    -1.91447     1.94856     0.48668
  Local    2219.96071  2144.89972  2550.07913   390.22621   489.75908   133.17776
  n-local -2670.59878 -2670.59878 -2670.59878     0.00000     0.00000     0.00000
  augment  1409.35885  1409.35885  1409.35885     0.00000     0.00000     0.00000
  Kinetic 10501.31064 10490.26085 10490.79467    -7.96058    -1.45459    13.18140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.36145   -34.63146   -35.78083    -0.97971     4.63093     3.97561
  in kB     -19.43643   -24.60074   -25.41721    -0.69594     3.28962     2.82411
  external pressure =      -23.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.54 kB
  Total+kin.    -4.785      -5.092      -3.744      -0.255       6.507       3.029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.50984735 eV

  energy  without entropy=    -1436.44800502  energy(sigma->0) =    -1436.48923324
 
 d Force =-0.2564106E+00[-0.379E+00,-0.134E+00]  d Energy =-0.2568936E+00 0.483E-03
 d Force =-0.9720340E+01[-0.116E+02,-0.786E+01]  d Ewald  =-0.9720534E+01 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.509847  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.111160 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5237: real time    0.6030
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4621.64       4593.23

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.1726: real time   15.4786


--------------------------------------- Iteration   4175(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0939
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6951: real time    3.6955
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8215: real time    3.8799

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2430193E+00  (-0.4243637E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.5796732 magnetization 

  free energy =  -0.143626680127E+04  energy without entropy=  -0.143621127821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4175(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0706
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6382: real time    3.6453
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7697: real time    3.8131

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6695977E-02  (-0.7274101E-02)
 number of electron     895.9999870 magnetization 
 augmentation part      199.5781862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1932  1.9486  1.8472  1.8472  1.4001  1.4001  1.2845  1.1451  0.8709  0.8709
  0.9116  0.9116  0.6250  0.6250  0.6762  0.6762  0.4730  0.4730  0.6473  0.6473
  0.4106  0.4106  0.5901  0.2621  0.2621  0.3838  0.3838  0.2961  0.3624  0.3624
  0.3655  0.4607  0.4607  0.4212  0.4558

  free energy =  -0.143627349725E+04  energy without entropy=  -0.143621815394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4175(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0732: real time    0.1054
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3333: real time    3.3337
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5006: real time    3.5325

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2796605E-03  (-0.3991381E-03)
 number of electron     895.9999870 magnetization 
 augmentation part      199.5780484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.1968  1.9542  1.9542  1.8011  1.4290  1.4290  1.2032  1.1404  0.8979  0.8979
  0.9297  0.9297  0.6576  0.6576  0.5037  0.5037  0.7206  0.6742  0.5423  0.5423
  0.4117  0.4117  0.2366  0.5895  0.3586  0.3586  0.2983  0.3300  0.3300  0.4242
  0.4242  0.5000  0.5000  0.4266  0.4266  0.3587

  free energy =  -0.143627377691E+04  energy without entropy=  -0.143621830379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4175(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0683
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    2.1074: real time    2.1078
       DOS:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.1855: real time    2.2035

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1428214E-04  (-0.4246604E-04)
 number of electron     895.9999870 magnetization 
 augmentation part      199.5780484 magnetization 

  free energy =  -0.143627379119E+04  energy without entropy=  -0.143621840648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1946: real time    0.1946
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.42143-17076.64926-17322.92745  -207.12748  -235.97777   -89.03506
  Hartree  2596.88025  2656.61369  2461.63504  -176.94011  -267.07630   -58.31265
  E(xc)   -3987.66790 -3990.91312 -3989.55943    -1.89294     1.84343     0.29959
  Local    2212.91645  2123.73617  2561.44744   391.91273   507.06956   137.40089
  n-local -2671.37506 -2671.37506 -2671.37506     0.00000     0.00000     0.00000
  augment  1409.26128  1409.26128  1409.26128     0.00000     0.00000     0.00000
  Kinetic 10502.40165 10490.32930 10492.27266    -7.59230    -0.98105    13.16179
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.63624   -34.62849   -34.87700    -1.64011     4.87787     3.51456
  in kB     -18.92127   -24.59863   -24.77516    -1.16506     3.46504     2.49660
  external pressure =      -22.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -4.15 kB
  Total+kin.    -4.240      -5.025      -3.183      -0.630       6.812       2.723


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.27379119 eV

  energy  without entropy=    -1436.21840648  energy(sigma->0) =    -1436.25532962
 
 d Force =-0.2354669E+00[-0.358E+00,-0.113E+00]  d Energy =-0.2360562E+00 0.589E-03
 d Force =-0.9422392E+01[-0.113E+02,-0.756E+01]  d Ewald  =-0.9422528E+01 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.0921


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.273791  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.875104 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5246: real time    0.6179
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4620.52       4591.83

    ORTHCH:  cpu time    0.2474: real time    0.2475
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2047: real time   15.5305


--------------------------------------- Iteration   4176(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0654
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6689: real time    3.6693
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7979: real time    3.8265

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2218222E+00  (-0.4930254E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5856594 magnetization 

  free energy =  -0.143605195469E+04  energy without entropy=  -0.143600553635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4176(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0656
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6596: real time    3.6601
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7914: real time    3.8193

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7652278E-02  (-0.8263540E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5831544 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.2217  1.9839  1.9839  1.8773  1.5038  1.5038  1.1875  1.1875  0.9800  0.9800
  0.8910  0.8910  0.7235  0.7235  0.6370  0.6370  0.7447  0.7447  0.4912  0.4912
  0.6213  0.5966  0.2279  0.4051  0.4051  0.4989  0.4989  0.3622  0.3622  0.2821
  0.3215  0.3215  0.3548  0.4138  0.4138  0.3934  0.4172  0.4463

  free energy =  -0.143605960697E+04  energy without entropy=  -0.143601323275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4176(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0623
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3527: real time    3.3536
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4896: real time    3.5101

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3198835E-03  (-0.4586468E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5836421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.2572  2.0297  2.0297  1.8690  1.5074  1.5074  1.2020  1.2020  0.9389  0.9389
  1.0234  1.0234  0.7585  0.7585  0.6490  0.6490  0.7465  0.7465  0.5912  0.5912
  0.4638  0.4638  0.5286  0.5286  0.4781  0.4781  0.2369  0.4098  0.4098  0.3656
  0.3656  0.2914  0.2914  0.3677  0.3677  0.4474  0.3615  0.4183  0.3836

  free energy =  -0.143605992685E+04  energy without entropy=  -0.143601355063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4176(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0893
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1431: real time    2.1433
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2097: real time    2.2606

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2624335E-04  (-0.5032832E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.5836421 magnetization 

  free energy =  -0.143605995310E+04  energy without entropy=  -0.143601353661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0408: real time    0.0422
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.31683-17064.78924-17329.85597  -210.40961  -246.38505   -93.26734
  Hartree  2599.62013  2665.76241  2458.62829  -176.77248  -275.50184   -59.68780
  E(xc)   -3987.83134 -3990.99798 -3989.64590    -1.86665     1.73469     0.10421
  Local    2206.69847  2103.46092  2571.78773   393.82630   525.76561   142.79800
  n-local -2672.11120 -2672.11120 -2672.11120     0.00000     0.00000     0.00000
  augment  1409.17906  1409.17906  1409.17906     0.00000     0.00000     0.00000
  Kinetic 10503.36923 10490.48081 10493.59170    -7.10015    -0.56787    13.10800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.02395   -34.64670   -34.05776    -2.32259     5.04555     3.05508
  in kB     -18.48633   -24.61156   -24.19321    -1.64987     3.58415     2.17020
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.81 kB
  Total+kin.    -3.733      -5.016      -2.679      -0.997       7.064       2.409


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05995310 eV

  energy  without entropy=    -1436.01353661  energy(sigma->0) =    -1436.04448094
 
 d Force =-0.2133778E+00[-0.336E+00,-0.907E-01]  d Energy =-0.2138381E+00 0.460E-03
 d Force =-0.9036422E+01[-0.109E+02,-0.718E+01]  d Ewald  =-0.9036475E+01 0.532E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.059953  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.661266 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5381: real time    0.6501
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4618.41       4592.81

    ORTHCH:  cpu time    0.2576: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2400: real time   15.5544


--------------------------------------- Iteration   4177(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0626
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7336: real time    3.7339
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8608: real time    3.8863

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1984988E+00  (-0.3586249E-02)
 number of electron     896.0000379 magnetization 
 augmentation part      199.5923120 magnetization 

  free energy =  -0.143586142806E+04  energy without entropy=  -0.143582669544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4177(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0730
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6684: real time    3.6687
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0602
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8130: real time    3.8364

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6645757E-02  (-0.7254128E-02)
 number of electron     896.0000379 magnetization 
 augmentation part      199.5887522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.2954  2.0028  2.0028  1.4424  1.4424  1.4536  1.2043  1.0682  1.0682  0.9295
  0.8454  0.8454  0.7118  0.7118  0.5623  0.5623  0.6237  0.6237  0.6330  0.4499
  0.4499  0.5450  0.5450  0.2552  0.2552  0.3949  0.3949  0.2931  0.3248  0.3248
  0.4790  0.3885  0.3885  0.3877  0.3877  0.4429

  free energy =  -0.143586807382E+04  energy without entropy=  -0.143583326995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4177(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0838
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3939: real time    3.3942
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5420: real time    3.5714

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3064929E-03  (-0.3940057E-03)
 number of electron     896.0000379 magnetization 
 augmentation part      199.5893942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7757
  2.2983  2.0066  2.0066  1.4628  1.4628  1.4469  1.2073  1.0906  1.0906  1.0203
  0.8898  0.8898  0.7186  0.7186  0.5686  0.5686  0.6883  0.6883  0.5658  0.5658
  0.6382  0.4470  0.4470  0.2355  0.2355  0.3978  0.3978  0.3223  0.3223  0.3168
  0.4803  0.4803  0.4099  0.4099  0.4282  0.3895  0.3895

  free energy =  -0.143586838031E+04  energy without entropy=  -0.143583362865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4177(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0535: real time    0.0881
    SETDIJ:  cpu time    0.0251: real time    0.0274
     EDDAV:  cpu time    2.0762: real time    2.0765
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1564: real time    2.1938

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.3098678E-04  (-0.4189979E-04)
 number of electron     896.0000379 magnetization 
 augmentation part      199.5893942 magnetization 

  free energy =  -0.143586841130E+04  energy without entropy=  -0.143583368837E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5545: real time    0.5548
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.62178-17053.96490-17335.80226  -213.96512  -257.59391   -98.03697
  Hartree  2601.68688  2674.47142  2456.27369  -176.61421  -284.04029   -61.77993
  E(xc)   -3987.98838 -3991.04585 -3989.70488    -1.84233     1.62360    -0.09664
  Local    2201.57966  2084.54019  2580.50059   395.86567   545.37764   149.51966
  n-local -2672.78806 -2672.78806 -2672.78806     0.00000     0.00000     0.00000
  augment  1409.12043  1409.12043  1409.12043     0.00000     0.00000     0.00000
  Kinetic 10504.22472 10490.70469 10494.71411    -6.45999    -0.22468    13.01120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.41800   -34.59357   -33.31785    -3.01598     5.14236     2.61732
  in kB     -18.05589   -24.57382   -23.66761    -2.14243     3.65292     1.85923
  external pressure =      -22.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.47 kB
  Total+kin.    -3.190      -5.000      -2.229      -1.352       7.268       2.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.86841130 eV

  energy  without entropy=    -1435.83368837  energy(sigma->0) =    -1435.85683699
 
 d Force =-0.1914141E+00[-0.315E+00,-0.680E-01]  d Energy =-0.1915418E+00 0.128E-03
 d Force =-0.8573282E+01[-0.104E+02,-0.671E+01]  d Ewald  =-0.8573239E+01-0.423E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0767: real time    0.0928


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.868411  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.469724 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5237: real time    0.6279
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4619.81       4598.58

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3034: real time   15.5924


--------------------------------------- Iteration   4178(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0601
    SETDIJ:  cpu time    0.0250: real time    0.0262
     EDDAV:  cpu time    3.7776: real time    3.7780
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9057: real time    3.9286

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1779245E+00  (-0.3195845E-02)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5976083 magnetization 

  free energy =  -0.143569045585E+04  energy without entropy=  -0.143566940418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4178(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0685
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6771: real time    3.6773
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.8166: real time    3.8423

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6308337E-02  (-0.6894609E-02)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5942233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.2986  2.0019  2.0019  1.4567  1.4567  1.4752  1.4167  0.9652  0.9652  1.0437
  1.0254  1.0254  0.7592  0.7592  0.6406  0.6406  0.7048  0.7048  0.5784  0.5784
  0.4437  0.4437  0.6297  0.6297  0.2562  0.2562  0.4058  0.4058  0.4842  0.4842
  0.3176  0.3176  0.3332  0.4530  0.3848  0.3848  0.4163  0.3862  0.4007

  free energy =  -0.143569676418E+04  energy without entropy=  -0.143567556849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4178(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0696
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3525: real time    3.3529
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4908: real time    3.5175

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2714768E-03  (-0.3787013E-03)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5952065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.0396  2.0396  1.7644  1.7644  1.6711  1.2428  1.1306  1.1306  0.8804  0.8804
  0.8935  0.8935  0.7015  0.7015  0.6227  0.6227  0.7771  0.4052  0.4052  0.2474
  0.2474  0.4552  0.4552  0.6212  0.3498  0.3498  0.4181  0.4181  0.5473  0.3603
  0.4418  0.4418  0.4104  0.4361  0.4868

  free energy =  -0.143569703566E+04  energy without entropy=  -0.143567596798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4178(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1338: real time    2.1340
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2061: real time    2.2248

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.4080575E-04  (-0.4707024E-04)
 number of electron     896.0000406 magnetization 
 augmentation part      199.5952065 magnetization 

  free energy =  -0.143569707647E+04  energy without entropy=  -0.143567593617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.38226-17044.28484-17340.67395  -217.78691  -269.46792  -103.31158
  Hartree  2603.35733  2682.85264  2454.37423  -176.68414  -293.05956   -64.30359
  E(xc)   -3988.13954 -3991.06811 -3989.74988    -1.82165     1.51412    -0.30241
  Local    2197.31916  2066.93588  2587.69620   398.27314   566.20652   157.22637
  n-local -2673.38939 -2673.38939 -2673.38939     0.00000     0.00000     0.00000
  augment  1409.07863  1409.07863  1409.07863     0.00000     0.00000     0.00000
  Kinetic 10504.93386 10490.96262 10495.66751    -5.68167     0.03677    12.87310
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.85369   -34.54405   -32.62813    -3.70122     5.22994     2.18189
  in kB     -17.65502   -24.53865   -23.17766    -2.62920     3.71513     1.54993
  external pressure =      -21.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.16 kB
  Total+kin.    -2.634      -5.029      -1.815      -1.684       7.464       1.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.69707647 eV

  energy  without entropy=    -1435.67593617  energy(sigma->0) =    -1435.69002970
 
 d Force =-0.1712809E+00[-0.296E+00,-0.465E-01]  d Energy =-0.1713348E+00 0.540E-04
 d Force =-0.8048022E+01[-0.992E+01,-0.618E+01]  d Ewald  =-0.8047875E+01-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0932


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.697076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.298389 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5253: real time    0.5722
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4624.73       4595.91

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3472: real time   15.5710


--------------------------------------- Iteration   4179(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7810: real time    3.7814
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9073: real time    3.9325

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1598944E+00  (-0.3119217E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.6023620 magnetization 

  free energy =  -0.143553714125E+04  energy without entropy=  -0.143553042797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4179(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0686
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6368: real time    3.6371
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8012

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5764647E-02  (-0.6410669E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.5983107 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.0331  2.0331  1.8754  1.7261  1.7261  1.4044  1.4044  0.9420  0.9420  0.9917
  0.9917  0.6787  0.6787  0.8105  0.8105  0.6865  0.6865  0.6940  0.4395  0.4395
  0.5144  0.5144  0.2485  0.2485  0.5503  0.2913  0.3431  0.3431  0.5020  0.5020
  0.4535  0.4535  0.4133  0.4133  0.3918  0.3918  0.4361

  free energy =  -0.143554290590E+04  energy without entropy=  -0.143553609927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4179(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0698
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3752: real time    3.3754
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5037: real time    3.5395

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2454709E-03  (-0.3557647E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.5994239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.0866  2.0866  1.8152  1.7308  1.7308  1.4576  1.4576  0.9510  0.9510  0.9939
  0.9939  0.6884  0.6884  0.7118  0.7118  0.7957  0.7957  0.4505  0.4505  0.6938
  0.4857  0.4857  0.4375  0.4375  0.2512  0.2512  0.5725  0.3418  0.3418  0.3121
  0.5174  0.4349  0.4349  0.4129  0.4129  0.3812  0.4404  0.4235

  free energy =  -0.143554315137E+04  energy without entropy=  -0.143553634941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4179(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0816
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1084: real time    2.1086
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1729: real time    2.2179

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2261233E-04  (-0.3716685E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.5994239 magnetization 

  free energy =  -0.143554317398E+04  energy without entropy=  -0.143553644554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17099.64549-17035.81698-17344.40188  -221.86312  -281.86014  -109.04594
  Hartree  2604.36653  2690.60381  2452.96231  -176.79062  -302.11966   -67.48280
  E(xc)   -3988.29878 -3991.06309 -3989.77804    -1.80267     1.39820    -0.51201
  Local    2194.12573  2051.03219  2593.22970   400.91170   587.60236   166.14083
  n-local -2673.95565 -2673.95565 -2673.95565     0.00000     0.00000     0.00000
  augment  1409.03772  1409.03772  1409.03772     0.00000     0.00000     0.00000
  Kinetic 10505.59913 10491.22328 10496.48195    -4.76629     0.22684    12.69098
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.40228   -34.57020   -32.05538    -4.31100     5.24761     1.79106
  in kB     -17.33436   -24.55722   -22.77080    -3.06236     3.72768     1.27229
  external pressure =      -21.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.92 kB
  Total+kin.    -2.118      -5.153      -1.484      -1.951       7.606       1.500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.54317398 eV

  energy  without entropy=    -1435.53644554  energy(sigma->0) =    -1435.54093117
 
 d Force =-0.1536639E+00[-0.279E+00,-0.279E-01]  d Energy =-0.1539025E+00 0.239E-03
 d Force =-0.7477192E+01[-0.936E+01,-0.560E+01]  d Ewald  =-0.7476935E+01-0.257E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1360


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0106

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.543174  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.144487 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5358: real time    0.6721
    FEWALD:  cpu time    0.0087: real time    0.0093

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4626.14       4594.92

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3146: real time   15.7247


--------------------------------------- Iteration   4180(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0779
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7473: real time    3.7476
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8768: real time    3.9151

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1463798E+00  (-0.3347202E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6063715 magnetization 

  free energy =  -0.143539677160E+04  energy without entropy=  -0.143540375820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4180(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0754
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6534: real time    3.6538
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    3.8246

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6229785E-02  (-0.6930292E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6026203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1630  2.0239  1.7394  1.6273  1.6273  1.2438  1.2438  0.9521  0.9521  0.9432
  0.9432  0.9393  0.7020  0.7020  0.5818  0.5818  0.6384  0.6384  0.6078  0.4052
  0.4052  0.2501  0.2501  0.4751  0.4751  0.4069  0.4069  0.3303  0.3303  0.3340
  0.4688  0.4688  0.4072  0.4072  0.4409

  free energy =  -0.143540300138E+04  energy without entropy=  -0.143541021087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4180(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0749
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3946: real time    3.3949
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5349: real time    3.5629

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3003611E-03  (-0.3849375E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6037196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.1685  1.9981  1.6965  1.6610  1.6610  1.2888  1.2888  1.0174  1.0174  0.9200
  0.9200  0.8805  0.7241  0.7241  0.6632  0.6632  0.5927  0.5927  0.4191  0.4191
  0.4690  0.4690  0.6058  0.2618  0.2618  0.4864  0.4864  0.3191  0.3461  0.3461
  0.4137  0.4137  0.3909  0.3909  0.4139  0.4398

  free energy =  -0.143540330174E+04  energy without entropy=  -0.143541034979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4180(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0697
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    2.1478: real time    2.1480
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2109: real time    2.2444

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2621035E-04  (-0.4397453E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.6037196 magnetization 

  free energy =  -0.143540332795E+04  energy without entropy=  -0.143541040227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5529: real time    0.5531
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17097.45936-17028.58668-17346.93944  -226.17898  -294.61627  -115.18353
  Hartree  2604.92324  2697.85559  2452.02933  -177.21868  -311.35750   -70.96100
  E(xc)   -3988.47278 -3991.03564 -3989.80390    -1.78729     1.27461    -0.72796
  Local    2191.88840  2036.73621  2597.08962   404.05112   609.55561   175.80982
  n-local -2674.43895 -2674.43895 -2674.43895     0.00000     0.00000     0.00000
  augment  1408.99795  1408.99795  1408.99795     0.00000     0.00000     0.00000
  Kinetic 10506.20625 10491.43229 10497.21807    -3.73270     0.35192    12.45512
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.98672   -34.67070   -31.47879    -4.86652     5.20836     1.39245
  in kB     -17.03916   -24.62862   -22.36122    -3.45697     3.69980     0.98914
  external pressure =      -21.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.70 kB
  Total+kin.    -1.588      -5.369      -1.154      -2.172       7.701       1.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.40332795 eV

  energy  without entropy=    -1435.41040227  energy(sigma->0) =    -1435.40568606
 
 d Force =-0.1391687E+00[-0.266E+00,-0.119E-01]  d Energy =-0.1398460E+00 0.677E-03
 d Force =-0.6878890E+01[-0.877E+01,-0.498E+01]  d Ewald  =-0.6878557E+01-0.333E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1897


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.403328  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.004641 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5348: real time    0.6032
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4621.22       4595.62

    ORTHCH:  cpu time    0.2532: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3456: real time   15.7508


--------------------------------------- Iteration   4181(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0654
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7201: real time    3.7204
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8491: real time    3.8757

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1376201E+00  (-0.3820751E-02)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6103544 magnetization 

  free energy =  -0.143526568166E+04  energy without entropy=  -0.143528459969E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4181(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0711
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6251: real time    3.6254
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7634: real time    3.7905

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7646087E-02  (-0.8263595E-02)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6078824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1626  2.0062  1.8453  1.8453  1.2605  1.2605  1.2657  1.2657  1.2734  0.9447
  0.9447  0.8420  0.8420  0.8807  0.6971  0.6971  0.5730  0.5730  0.6211  0.6211
  0.5446  0.5446  0.4067  0.4067  0.2666  0.2666  0.2686  0.4462  0.4462  0.3232
  0.3699  0.3699  0.4904  0.4576  0.4576  0.3932  0.4225  0.4225

  free energy =  -0.143527332775E+04  energy without entropy=  -0.143529204397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4181(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0798
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3318: real time    3.3321
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4704: real time    3.5080

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2663175E-03  (-0.4463882E-03)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6079305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.1922  1.9888  1.8582  1.8582  1.2711  1.2711  1.3054  1.3054  1.2740  0.8994
  0.8994  0.9105  0.9105  0.8542  0.6102  0.6102  0.6774  0.6774  0.5743  0.5743
  0.4057  0.4057  0.4710  0.4710  0.2654  0.2654  0.5675  0.5675  0.2667  0.4251
  0.4251  0.4841  0.4448  0.4448  0.3425  0.3762  0.3762  0.3934  0.3934

  free energy =  -0.143527359407E+04  energy without entropy=  -0.143529241832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4181(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0762
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1925: real time    2.1927
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2547: real time    2.2991

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1150463E-04  (-0.5035872E-04)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6079305 magnetization 

  free energy =  -0.143527360557E+04  energy without entropy=  -0.143529240593E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5540: real time    0.5543
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.87236-17022.57796-17348.26362  -230.71776  -307.58125  -121.65644
  Hartree  2604.99839  2704.46600  2451.67996  -177.79220  -320.60190   -74.94891
  E(xc)   -3988.65464 -3990.98255 -3989.82449    -1.77276     1.14788    -0.94767
  Local    2190.70223  2024.26417  2599.13314   407.57750   631.79724   186.41431
  n-local -2674.87081 -2674.87081 -2674.87081     0.00000     0.00000     0.00000
  augment  1408.97665  1408.97665  1408.97665     0.00000     0.00000     0.00000
  Kinetic 10506.76400 10491.57431 10497.90403    -2.60194     0.39836    12.16333
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.58801   -34.78167   -30.89661    -5.30715     5.16033     1.02462
  in kB     -16.75594   -24.70744   -21.94766    -3.76998     3.66568     0.72785
  external pressure =      -21.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.49 kB
  Total+kin.    -1.033      -5.627      -0.824      -2.307       7.779       0.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.27360557 eV

  energy  without entropy=    -1435.29240593  energy(sigma->0) =    -1435.27987236
 
 d Force =-0.1292282E+00[-0.258E+00,-0.182E-04]  d Energy =-0.1297224E+00 0.494E-03
 d Force =-0.6271700E+01[-0.818E+01,-0.436E+01]  d Ewald  =-0.6271295E+01-0.405E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.2437


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.273606  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.874918 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5340: real time    0.6258
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4626.70       4596.19

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3007: real time   15.7609


--------------------------------------- Iteration   4182(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0995
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7399: real time    3.7402
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    3.9302

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1341031E+00  (-0.4718561E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6150297 magnetization 

  free energy =  -0.143513949093E+04  energy without entropy=  -0.143516709624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4182(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0711: real time    0.1093
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6606: real time    3.6609
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8249: real time    3.8659

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9347658E-02  (-0.9997528E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6138435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.2346  2.1114  1.6730  1.5867  1.5867  1.1140  1.1140  0.9730  0.9730  0.9935
  0.9935  0.6347  0.6347  0.6873  0.6873  0.7485  0.6921  0.6921  0.6088  0.6088
  0.4573  0.4573  0.5116  0.5116  0.2836  0.2836  0.3329  0.3329  0.4415  0.4415
  0.3111  0.4301  0.4301  0.3966  0.3966  0.3620

  free energy =  -0.143514883859E+04  energy without entropy=  -0.143517642192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4182(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.1020
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3939: real time    3.3942
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5454: real time    3.5896

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3899017E-03  (-0.5345030E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6130009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.2183  2.2183  1.6586  1.6586  1.6438  1.1316  1.1316  1.0208  1.0208  0.9936
  0.9936  0.7622  0.7622  0.6737  0.6737  0.7459  0.5446  0.5446  0.5885  0.5885
  0.5031  0.5031  0.4267  0.4267  0.3477  0.3477  0.5216  0.5216  0.2952  0.2952
  0.3092  0.3945  0.3945  0.4227  0.4227  0.3630  0.4075

  free energy =  -0.143514922849E+04  energy without entropy=  -0.143517695552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4182(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0789
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    2.2781: real time    2.2783
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3437: real time    2.3863

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3019997E-04  (-0.5535484E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.6130009 magnetization 

  free energy =  -0.143514925869E+04  energy without entropy=  -0.143517697461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.93299-17017.73788-17348.37184  -235.45928  -320.60403  -128.38711
  Hartree  2604.23390  2710.46674  2452.01217  -178.85640  -329.91084   -79.26232
  E(xc)   -3988.83941 -3990.90296 -3989.84118    -1.75607     1.01761    -1.16881
  Local    2190.96889  2013.39448  2599.21755   411.82728   654.26834   197.71364
  n-local -2675.22615 -2675.22615 -2675.22615     0.00000     0.00000     0.00000
  augment  1408.98095  1408.98095  1408.98095     0.00000     0.00000     0.00000
  Kinetic 10507.29244 10491.65241 10498.60906    -1.42037     0.38171    11.79540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.15384   -35.00388   -30.25091    -5.66484     5.15279     0.69079
  in kB     -16.44752   -24.86529   -21.48898    -4.02407     3.66033     0.49071
  external pressure =      -20.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.29 kB
  Total+kin.    -0.421      -5.996      -0.453      -2.383       7.872       0.621


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.14925869 eV

  energy  without entropy=    -1435.17697461  energy(sigma->0) =    -1435.15849733
 
 d Force =-0.1240951E+00[-0.255E+00, 0.671E-02]  d Energy =-0.1243469E+00 0.252E-03
 d Force =-0.5671973E+01[-0.760E+01,-0.374E+01]  d Ewald  =-0.5671505E+01-0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.149259  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.750571 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5376: real time    0.5921
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4628.67       4594.64

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5433: real time   15.8593


--------------------------------------- Iteration   4183(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0871
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7665: real time    3.7669
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9434

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1300411E+00  (-0.3228258E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6209524 magnetization 

  free energy =  -0.143501918739E+04  energy without entropy=  -0.143505231602E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4183(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0701
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6484: real time    3.6495
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time    3.7790: real time    3.8211

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6138158E-02  (-0.6894007E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6174091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.1947  2.1947  1.7874  1.6193  1.6193  1.2887  1.2887  1.0415  1.0415  0.9922
  0.9922  0.7804  0.7804  0.7132  0.7132  0.5954  0.5954  0.7558  0.6322  0.6322
  0.6184  0.4659  0.4659  0.4498  0.4498  0.2780  0.2780  0.3367  0.3367  0.4705
  0.4705  0.4849  0.3805  0.3805  0.4231  0.4231  0.4094  0.3677  0.3763

  free energy =  -0.143502532555E+04  energy without entropy=  -0.143505833228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4183(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0889
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4280: real time    3.4283
       DOS:  cpu time    0.0021: real time    0.0070
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5550: real time    3.6188

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2608610E-03  (-0.3743452E-03)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6178259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1798  2.1204  1.7118  1.3829  1.3829  1.4170  1.4170  1.0293  1.0293  0.9819
  0.9819  0.8179  0.8179  0.6164  0.6164  0.5709  0.5709  0.5990  0.5990  0.4606
  0.4606  0.5242  0.5242  0.3323  0.3323  0.2958  0.4469  0.4469  0.3786  0.3786
  0.4071  0.4071  0.3431  0.3797  0.3797

  free energy =  -0.143502558641E+04  energy without entropy=  -0.143505863473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4183(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0965
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1334: real time    2.1336
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2148: real time    2.2558

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2796222E-04  (-0.3981674E-04)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6178259 magnetization 

  free energy =  -0.143502561437E+04  energy without entropy=  -0.143505861197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5670: real time    0.5672
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.69015-17013.97816-17347.28021  -240.38334  -333.54219  -135.29068
  Hartree  2602.95455  2715.94408  2453.05421  -180.00817  -338.94273   -83.92028
  E(xc)   -3989.03973 -3990.81008 -3989.86225    -1.73542     0.87754    -1.39228
  Local    2192.46369  2004.16008  2597.39012   416.44016   676.41999   209.62653
  n-local -2675.51401 -2675.51401 -2675.51401     0.00000     0.00000     0.00000
  augment  1408.99801  1408.99801  1408.99801     0.00000     0.00000     0.00000
  Kinetic 10507.73971 10491.64246 10499.27038    -0.21557     0.30403    11.37997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.71941   -35.18908   -29.57520    -5.90235     5.11664     0.40327
  in kB     -16.13892   -24.99685   -21.00899    -4.19278     3.63465     0.28646
  external pressure =      -20.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.07 kB
  Total+kin.     0.220      -6.364      -0.067      -2.377       7.928       0.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02561437 eV

  energy  without entropy=    -1435.05861197  energy(sigma->0) =    -1435.03661357
 
 d Force =-0.1233053E+00[-0.255E+00, 0.884E-02]  d Energy =-0.1236443E+00 0.339E-03
 d Force =-0.5094830E+01[-0.704E+01,-0.315E+01]  d Ewald  =-0.5094344E+01-0.486E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0132

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.025614  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.626927 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5378: real time    0.7286
    FEWALD:  cpu time    0.0086: real time    0.0130

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4630.08       4594.92

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4165: real time   15.9115


--------------------------------------- Iteration   4184(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0689
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7499: real time    3.7503
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8795: real time    3.9093

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1348513E+00  (-0.3648270E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6243541 magnetization 

  free energy =  -0.143489073512E+04  energy without entropy=  -0.143492568923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4184(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0705
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6645: real time    3.6649
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    3.8296

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7034160E-02  (-0.7676575E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6206864 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.1791  2.0673  1.8336  1.6809  1.4196  1.4196  1.1467  1.1467  1.0398  1.0398
  0.9876  0.6857  0.6857  0.8418  0.8418  0.5463  0.5463  0.6172  0.6172  0.6269
  0.6269  0.2427  0.4557  0.4557  0.5149  0.5149  0.3440  0.3440  0.3962  0.3962
  0.3546  0.3746  0.3746  0.3986  0.3986  0.4148  0.4148

  free energy =  -0.143489776928E+04  energy without entropy=  -0.143493283126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4184(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0704
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3999: real time    3.4002
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5421: real time    3.5660

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2804491E-03  (-0.4113902E-03)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6209699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1833  2.0730  1.8343  1.6798  1.4215  1.4215  1.1650  1.1650  1.0271  1.0271
  1.0756  0.8443  0.8443  0.6802  0.6802  0.6484  0.6484  0.6265  0.6265  0.5462
  0.5462  0.2350  0.4455  0.4455  0.5010  0.5010  0.4501  0.4501  0.3615  0.3615
  0.3343  0.3753  0.3753  0.3977  0.3977  0.4355  0.4269  0.3956

  free energy =  -0.143489804973E+04  energy without entropy=  -0.143493317533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4184(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0789
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1358: real time    2.1362
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2089: real time    2.2423

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2584428E-04  (-0.4141896E-04)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6209699 magnetization 

  free energy =  -0.143489807557E+04  energy without entropy=  -0.143493316480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0391: real time    0.0391
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.19074-17011.18208-17345.02320  -245.46625  -346.26546  -142.27576
  Hartree  2601.00113  2720.59661  2454.63348  -181.61557  -347.79206   -88.65814
  E(xc)   -3989.25950 -3990.70926 -3989.89362    -1.71106     0.73187    -1.61415
  Local    2195.30304  1996.58215  2593.74255   421.78287   698.25970   221.79461
  n-local -2675.68986 -2675.68986 -2675.68986     0.00000     0.00000     0.00000
  augment  1409.00784  1409.00784  1409.00784     0.00000     0.00000     0.00000
  Kinetic 10508.13745 10491.58349 10499.94315     0.96031     0.18555    10.90079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.32212   -35.44259   -28.91115    -6.04970     5.11959     0.14735
  in kB     -15.85670   -25.17693   -20.53727    -4.29745     3.63674     0.10467
  external pressure =      -20.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.88 kB
  Total+kin.     0.857      -6.802       0.307      -2.314       7.994       0.120


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.89807557 eV

  energy  without entropy=    -1434.93316480  energy(sigma->0) =    -1434.90977198
 
 d Force =-0.1272356E+00[-0.261E+00, 0.685E-02]  d Energy =-0.1275388E+00 0.303E-03
 d Force =-0.4552584E+01[-0.652E+01,-0.258E+01]  d Ewald  =-0.4552114E+01-0.471E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.898076  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.499388 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5305: real time    0.5827
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4629.09       4593.09

    ORTHCH:  cpu time    0.2571: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3873: real time   15.6295


--------------------------------------- Iteration   4185(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0605
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7281: real time    3.7284
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8559: real time    3.8802

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1410671E+00  (-0.2998544E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.6271270 magnetization 

  free energy =  -0.143475698266E+04  energy without entropy=  -0.143479082789E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4185(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    2.3835
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6781: real time    3.6784
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8181: real time    6.1563

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5133334E-02  (-0.5723332E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6262689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7875
  2.2793  2.0414  2.0414  1.6212  1.4305  1.4305  1.0887  1.0887  0.9612  0.9612
  0.8494  0.8494  0.6873  0.6873  0.6803  0.6803  0.6169  0.6169  0.4883  0.4883
  0.4666  0.4666  0.3547  0.3547  0.2859  0.4715  0.4715  0.4862  0.3074  0.3268
  0.3729  0.3729  0.4189  0.4189  0.3992

  free energy =  -0.143476211599E+04  energy without entropy=  -0.143479585760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4185(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0732
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.2604: real time    3.2607
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4013: real time    3.4279

 eigenvalue-minimisations  :  1504
 total energy-change (2. order) :-0.2232587E-03  (-0.3164979E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6261791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.2689  2.0536  2.0536  1.5203  1.4132  1.4132  0.9612  0.9612  1.0131  1.0131
  1.0220  1.0220  0.6772  0.6772  0.8066  0.8066  0.5948  0.5948  0.4803  0.4803
  0.5226  0.5226  0.2211  0.5100  0.5100  0.4128  0.4128  0.3452  0.3452  0.3974
  0.3974  0.3333  0.3333  0.4420  0.4019  0.4019

  free energy =  -0.143476233925E+04  energy without entropy=  -0.143479605258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4185(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0869
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0795: real time    2.0797
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1474: real time    2.1940

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1533196E-04  (-0.4014243E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      199.6261791 magnetization 

  free energy =  -0.143476235458E+04  energy without entropy=  -0.143479611468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5540: real time    0.5543
    STRESS:  cpu time    0.1956: real time    0.1956
    FORCOR:  cpu time    0.0640: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.48145-17009.21169-17341.65039  -250.68200  -358.65744  -149.24676
  Hartree  2598.30752  2724.78050  2456.97250  -183.45448  -356.38486   -93.52920
  E(xc)   -3989.49063 -3990.59693 -3989.92992    -1.67593     0.58150    -1.83665
  Local    2199.68371  1990.29135  2588.20279   427.64984   719.59755   234.16377
  n-local -2675.80564 -2675.80564 -2675.80564     0.00000     0.00000     0.00000
  augment  1409.03265  1409.03265  1409.03265     0.00000     0.00000     0.00000
  Kinetic 10508.48841 10491.52193 10500.64178     2.05391     0.03207    10.38472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.89692   -35.61930   -28.16772    -6.10866     5.16881    -0.06411
  in kB     -15.55465   -25.30246   -20.00917    -4.33933     3.67171    -0.04554
  external pressure =      -20.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.65 kB
  Total+kin.     1.529      -7.202       0.734      -2.197       8.072      -0.103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.76235458 eV

  energy  without entropy=    -1434.79611468  energy(sigma->0) =    -1434.77360795
 
 d Force =-0.1356009E+00[-0.271E+00,-0.435E-03]  d Energy =-0.1357210E+00 0.120E-03
 d Force =-0.4052714E+01[-0.604E+01,-0.206E+01]  d Ewald  =-0.4052261E+01-0.454E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1579


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0073

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.762355  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.363667 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5206: real time    0.7000
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4629.66       4590.56

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.1517: real time   17.9159


--------------------------------------- Iteration   4186(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6996: real time    3.6999
       DOS:  cpu time    0.0022: real time    0.0049
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8273: real time    3.8536

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1537105E+00  (-0.3595494E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6329167 magnetization 

  free energy =  -0.143460862878E+04  energy without entropy=  -0.143463835677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4186(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0672
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6526: real time    3.6529
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8156

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5743872E-02  (-0.6316809E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6307681 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.2467  2.0260  2.0260  1.5495  1.4640  1.4640  1.2945  1.0206  1.0206  1.0743
  0.9748  0.9748  0.6869  0.6869  0.8362  0.8362  0.5619  0.5619  0.4659  0.4659
  0.5722  0.5722  0.5947  0.2359  0.5044  0.5044  0.3329  0.3329  0.2931  0.3964
  0.3964  0.4573  0.4573  0.3914  0.3914  0.3963  0.3963  0.3793

  free energy =  -0.143461437266E+04  energy without entropy=  -0.143464406891E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4186(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.1033
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.2876: real time    3.2880
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4602: real time    3.4882

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2624874E-03  (-0.3383796E-03)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6305191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.2454  2.0132  2.0132  1.5289  1.5289  1.4740  1.4740  1.0253  1.0253  1.1147
  0.9513  0.9513  0.6937  0.6937  0.8593  0.8593  0.5715  0.5715  0.6342  0.6342
  0.4187  0.4187  0.5154  0.5154  0.5090  0.5090  0.3407  0.3407  0.2759  0.3276
  0.3276  0.4155  0.4155  0.4542  0.4542  0.3205  0.3893  0.3893  0.3624

  free energy =  -0.143461463514E+04  energy without entropy=  -0.143464435010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4186(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0643
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.0933: real time    2.0935
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1638: real time    2.1854

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2565070E-04  (-0.3424545E-04)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6305191 magnetization 

  free energy =  -0.143461466079E+04  energy without entropy=  -0.143464438184E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.60621-17007.91271-17337.22209  -256.00127  -370.61887  -156.10740
  Hartree  2595.07539  2728.40314  2460.00785  -185.57993  -364.67258   -98.46045
  E(xc)   -3989.73939 -3990.48461 -3989.97454    -1.63115     0.42226    -2.05742
  Local    2205.46741  1985.24965  2580.90604   434.07128   740.26826   246.57288
  n-local -2675.87030 -2675.87030 -2675.87030     0.00000     0.00000     0.00000
  augment  1409.06824  1409.06824  1409.06824     0.00000     0.00000     0.00000
  Kinetic 10508.78527 10491.50439 10501.35608     3.04066    -0.11483     9.83889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.45106   -35.67368   -27.36020    -6.10040     5.28423    -0.21350
  in kB     -15.23793   -25.34109   -19.43554    -4.33347     3.75370    -0.15166
  external pressure =      -20.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.36 kB
  Total+kin.     2.226      -7.524       1.204      -2.042       8.176      -0.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.61466079 eV

  energy  without entropy=    -1434.64438184  energy(sigma->0) =    -1434.62456781
 
 d Force =-0.1474734E+00[-0.284E+00,-0.112E-01]  d Energy =-0.1476938E+00 0.220E-03
 d Force =-0.3602860E+01[-0.561E+01,-0.159E+01]  d Ewald  =-0.3602439E+01-0.421E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.614661  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.215973 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5234: real time    0.6685
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4625.72       4586.06

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.1949: real time   15.5829


--------------------------------------- Iteration   4187(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0817
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7180: real time    3.7183
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8475: real time    3.8895

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1696291E+00  (-0.4077986E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6383504 magnetization 

  free energy =  -0.143444500608E+04  energy without entropy=  -0.143446860456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4187(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0770
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6792: real time    3.6796
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8201: real time    3.8502

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6479838E-02  (-0.7055805E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6368667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1897  2.1897  1.8514  1.8514  1.6280  1.6280  1.0942  1.0942  0.9070  0.9070
  0.7312  0.7312  0.7707  0.7707  0.1606  0.6045  0.6045  0.7106  0.4959  0.4959
  0.3911  0.3911  0.5757  0.4948  0.4948  0.3342  0.3342  0.3283  0.3283  0.4815
  0.4815  0.4664  0.4664  0.3971  0.4246  0.4246

  free energy =  -0.143445148592E+04  energy without entropy=  -0.143447503443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4187(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3707: real time    3.3710
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5082: real time    3.5337

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2791553E-03  (-0.3739635E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6369472 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.2085  2.1886  1.8487  1.8487  1.6172  1.6172  1.2117  1.2117  0.9144  0.9144
  0.7466  0.7466  0.7469  0.7469  0.1435  0.6990  0.5404  0.5404  0.5718  0.5718
  0.3866  0.3866  0.5504  0.5504  0.5203  0.5203  0.4455  0.4455  0.3207  0.3207
  0.3648  0.3648  0.3869  0.3869  0.4432  0.4432  0.3900

  free energy =  -0.143445176508E+04  energy without entropy=  -0.143447549218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4187(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0891
    SETDIJ:  cpu time    0.0252: real time    0.0273
     EDDAV:  cpu time    2.0920: real time    2.0922
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1667: real time    2.2120

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2231317E-04  (-0.3811324E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6369472 magnetization 

  free energy =  -0.143445178739E+04  energy without entropy=  -0.143447546670E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.60498-17007.12206-17331.80932  -261.39093  -382.07009  -162.76147
  Hartree  2591.25209  2731.54362  2463.76471  -187.99775  -372.60692  -103.30722
  E(xc)   -3990.00360 -3990.37409 -3990.02589    -1.57412     0.25770    -2.27575
  Local    2212.74513  1981.20759  2571.89645   441.03961   760.12473   258.74124
  n-local -2675.89236 -2675.89236 -2675.89236     0.00000     0.00000     0.00000
  augment  1409.12327  1409.12327  1409.12327     0.00000     0.00000     0.00000
  Kinetic 10509.05637 10491.57083 10502.08887     3.88410    -0.24886     9.29513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.95557   -35.57467   -26.48576    -6.03909     5.45656    -0.30805
  in kB     -14.88596   -25.27076   -18.81438    -4.28992     3.87611    -0.21883
  external pressure =      -19.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.02 kB
  Total+kin.     2.960      -7.743       1.722      -1.862       8.300      -0.452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.45178739 eV

  energy  without entropy=    -1434.47546670  energy(sigma->0) =    -1434.45968049
 
 d Force =-0.1625638E+00[-0.300E+00,-0.253E-01]  d Energy =-0.1628734E+00 0.310E-03
 d Force =-0.3205233E+01[-0.524E+01,-0.117E+01]  d Ewald  =-0.3204858E+01-0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1363


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.451787  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.053100 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5439: real time    0.6376
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4626.56       4586.06

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3165: real time   15.6812


--------------------------------------- Iteration   4188(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0699
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7012: real time    3.7015
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8315: real time    3.8614

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1884978E+00  (-0.4980885E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6456017 magnetization 

  free energy =  -0.143426326732E+04  energy without entropy=  -0.143428021530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4188(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0778
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6908: real time    3.6918
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8233: real time    3.8650

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7235697E-02  (-0.7808392E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6431129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.2200  2.2025  1.8247  1.8247  1.6442  1.6442  1.1881  1.1881  1.0357  1.0357
  0.8457  0.8457  0.6428  0.6428  0.6721  0.6721  0.1632  0.4885  0.4885  0.6569
  0.6569  0.5981  0.5981  0.4693  0.4693  0.4107  0.4107  0.5365  0.3321  0.3321
  0.3163  0.4852  0.4852  0.4288  0.4288  0.3731  0.3731  0.3998  0.3998

  free energy =  -0.143427050301E+04  energy without entropy=  -0.143428734528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4188(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0753
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4171: real time    3.4174
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5486: real time    3.5870

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3119276E-03  (-0.4092279E-03)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6434698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  2.2029  1.9810  1.7601  1.7601  1.4470  1.4470  1.1619  1.1619  0.7718  0.7718
  0.7904  0.7904  0.6128  0.6128  0.7348  0.4342  0.4342  0.1827  0.4168  0.4168
  0.5359  0.5359  0.4851  0.4851  0.5727  0.5419  0.5419  0.2956  0.3280  0.3280
  0.4846  0.3816  0.3816  0.4140  0.4140

  free energy =  -0.143427081494E+04  energy without entropy=  -0.143428777968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4188(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0718
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    2.1923: real time    2.1925
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2654: real time    2.2924

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2746464E-04  (-0.4166739E-04)
 number of electron     895.9999895 magnetization 
 augmentation part      199.6434698 magnetization 

  free energy =  -0.143427084241E+04  energy without entropy=  -0.143428780685E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.51268-17006.67575-17325.48769  -266.81512  -392.94977  -169.11542
  Hartree  2586.64465  2734.17489  2468.30261  -190.65658  -379.95180  -108.03249
  E(xc)   -3990.28912 -3990.27925 -3990.08940    -1.50914     0.08569    -2.49160
  Local    2221.76319  1978.05753  2561.18596   448.47788   778.85833   270.53220
  n-local -2675.91390 -2675.91390 -2675.91390     0.00000     0.00000     0.00000
  augment  1409.18938  1409.18938  1409.18938     0.00000     0.00000     0.00000
  Kinetic 10509.31794 10491.77380 10502.86104     4.59232    -0.31988     8.75811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.43202   -35.30479   -25.58347    -5.91063     5.72257    -0.34920
  in kB     -14.51406   -25.07904   -18.17343    -4.19867     4.06507    -0.24806
  external pressure =      -19.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.62 kB
  Total+kin.     3.710      -7.840       2.262      -1.647       8.469      -0.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.27084241 eV

  energy  without entropy=    -1434.28780685  energy(sigma->0) =    -1434.27649722
 
 d Force =-0.1805658E+00[-0.319E+00,-0.423E-01]  d Energy =-0.1809450E+00 0.379E-03
 d Force =-0.2860409E+01[-0.491E+01,-0.811E+00]  d Ewald  =-0.2860110E+01-0.299E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1305


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.270842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.872155 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5460: real time    0.6534
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.62 KBytes
  max/ min on nodes  :       4627.69       4584.94

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4521: real time   15.7950


--------------------------------------- Iteration   4189(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0889
    SETDIJ:  cpu time    0.0261: real time    0.0266
     EDDAV:  cpu time    3.7404: real time    3.7407
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8720: real time    3.9200

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2095058E+00  (-0.6063093E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6525326 magnetization 

  free energy =  -0.143406130918E+04  energy without entropy=  -0.143407231153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4189(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0694
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6581: real time    3.6584
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8225

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8166970E-02  (-0.8746493E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6484610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.0880  1.9789  1.9789  1.7397  1.4083  1.2153  1.2153  1.0704  1.0704  0.8940
  0.7798  0.7798  0.7389  0.7389  0.6340  0.6340  0.4474  0.4474  0.6859  0.6859
  0.1734  0.4832  0.4832  0.5813  0.5033  0.5033  0.4404  0.4404  0.2857  0.3105
  0.3105  0.3999  0.3999  0.3955  0.3955  0.4247  0.4247

  free energy =  -0.143406947615E+04  energy without entropy=  -0.143408045019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4189(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0703
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4297: real time    3.4301
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5691: real time    3.5980

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3848375E-03  (-0.4625253E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6496329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.0877  1.9680  1.9680  1.7384  1.4142  1.2293  1.2293  1.0938  1.0938  0.8952
  0.7782  0.7782  0.8080  0.8080  0.7095  0.5639  0.5639  0.1637  0.6097  0.6097
  0.4507  0.4507  0.6149  0.5923  0.4829  0.4829  0.2838  0.3085  0.3085  0.4356
  0.4356  0.3716  0.3716  0.4638  0.4638  0.4103  0.4339  0.4339

  free energy =  -0.143406986098E+04  energy without entropy=  -0.143408094477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4189(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0718
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1903: real time    2.1905
       DOS:  cpu time    0.0019: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    2.2538: real time    2.2898

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3286942E-04  (-0.5001590E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6496329 magnetization 

  free energy =  -0.143406989385E+04  energy without entropy=  -0.143408092930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5540: real time    0.5560
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0638: real time    0.0653
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.36018-17006.41623-17318.33547  -272.23452  -403.21331  -175.08171
  Hartree  2581.30201  2736.45437  2473.53907  -193.55846  -386.92239  -112.50551
  E(xc)   -3990.60130 -3990.20834 -3990.17024    -1.43813    -0.09289    -2.70376
  Local    2232.46281  1975.45986  2548.93257   456.31992   796.61888   281.70314
  n-local -2675.94537 -2675.94537 -2675.94537     0.00000     0.00000     0.00000
  augment  1409.23867  1409.23867  1409.23867     0.00000     0.00000     0.00000
  Kinetic 10509.60128 10492.13189 10503.67251     5.15535    -0.32361     8.23800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.93355   -34.91662   -24.69974    -5.75584     6.06669    -0.34985
  in kB     -14.15996   -24.80331   -17.54566    -4.08871     4.30952    -0.24852
  external pressure =      -18.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.21 kB
  Total+kin.     4.430      -7.848       2.794      -1.426       8.674      -0.691


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.06989385 eV

  energy  without entropy=    -1434.08092930  energy(sigma->0) =    -1434.07357234
 
 d Force =-0.2007194E+00[-0.340E+00,-0.619E-01]  d Energy =-0.2009486E+00 0.229E-03
 d Force =-0.2564339E+01[-0.463E+01,-0.498E+00]  d Ewald  =-0.2564119E+01-0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1248


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0089

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.069894  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.671206 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5373: real time    0.6658
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4628.67       4585.64

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4559: real time   15.9184


--------------------------------------- Iteration   4190(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0782
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7308: real time    3.7311
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8617: real time    3.8999

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2301343E+00  (-0.5891440E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6577465 magnetization 

  free energy =  -0.143383972665E+04  energy without entropy=  -0.143384721137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4190(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0802
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6711: real time    3.6714
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8029: real time    3.8465

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7648980E-02  (-0.8229597E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6564848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.0823  2.0823  1.8016  1.8016  1.5804  1.2283  1.2283  1.0331  0.9924  0.9924
  0.8137  0.8137  0.6054  0.6054  0.1685  0.6413  0.6413  0.6198  0.6198  0.4144
  0.4144  0.5296  0.5296  0.5354  0.3618  0.3618  0.4849  0.4098  0.4098  0.4087
  0.4087  0.3439  0.3439  0.3841  0.3676

  free energy =  -0.143384737563E+04  energy without entropy=  -0.143385494043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4190(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0665
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4315: real time    3.4318
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0582: real time    0.0598
    MIXING:  cpu time    0.0067: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5679: real time    3.5945

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3368069E-03  (-0.4509250E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6560822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.0845  2.0845  1.8465  1.8465  1.5593  1.2083  1.2083  1.1511  1.1511  0.9738
  0.8366  0.8366  0.6863  0.6863  0.5972  0.5972  0.6920  0.1964  0.4130  0.4130
  0.6394  0.4689  0.4689  0.5442  0.5442  0.2965  0.3430  0.3430  0.3937  0.3937
  0.4231  0.4231  0.3669  0.4239  0.4172  0.4172

  free energy =  -0.143384771244E+04  energy without entropy=  -0.143385511425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4190(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.1050
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    2.2433: real time    2.2435
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3240: real time    2.3762

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3121839E-04  (-0.5279337E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.6560822 magnetization 

  free energy =  -0.143384774366E+04  energy without entropy=  -0.143385528289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5654: real time    0.5661
    STRESS:  cpu time    0.2017: real time    0.2017
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.17120-17006.19747-17310.43270  -277.60755  -412.83307  -180.57965
  Hartree  2575.55618  2738.15795  2479.53229  -196.70315  -393.19548  -116.56188
  E(xc)   -3990.93783 -3990.16515 -3990.27084    -1.36189    -0.27594    -2.91151
  Local    2244.56534  1973.55509  2535.18312   464.54020   813.04083   291.98850
  n-local -2676.05046 -2676.05046 -2676.05046     0.00000     0.00000     0.00000
  augment  1409.27464  1409.27464  1409.27464     0.00000     0.00000     0.00000
  Kinetic 10509.89718 10492.62851 10504.55536     5.58818    -0.25947     7.73677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.49762   -34.42836   -23.84007    -5.54421     6.47688    -0.32777
  in kB     -13.85030   -24.45647   -16.93499    -3.93838     4.60091    -0.23284
  external pressure =      -18.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.21 kB
  Total+kin.     5.088      -7.775       3.316      -1.177       8.906      -0.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.84774366 eV

  energy  without entropy=    -1433.85528289  energy(sigma->0) =    -1433.85025673
 
 d Force =-0.2220124E+00[-0.361E+00,-0.828E-01]  d Energy =-0.2221502E+00 0.138E-03
 d Force =-0.2310718E+01[-0.439E+01,-0.231E+00]  d Ewald  =-0.2310580E+01-0.138E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.847744  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.449056 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5178: real time    0.6254
    FEWALD:  cpu time    0.0089: real time    0.0096

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4626.00       4583.53

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5086: real time   15.8820


--------------------------------------- Iteration   4191(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0821
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.7383: real time    3.7386
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8650: real time    3.9093

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2523769E+00  (-0.5901964E-02)
 number of electron     896.0000472 magnetization 
 augmentation part      199.6631527 magnetization 

  free energy =  -0.143359533558E+04  energy without entropy=  -0.143360255842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4191(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0916
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6493: real time    3.6505
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7905: real time    3.8364

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8073554E-02  (-0.8712664E-02)
 number of electron     896.0000472 magnetization 
 augmentation part      199.6639615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.0873  2.0873  1.9015  1.9015  1.5351  1.2452  1.2452  1.1553  1.1553  1.0796
  0.8030  0.8030  0.7385  0.7385  0.7308  0.7308  0.5887  0.5887  0.5479  0.5479
  0.4285  0.4285  0.2194  0.5559  0.5559  0.3274  0.3274  0.3865  0.3865  0.3963
  0.3963  0.3280  0.4690  0.4690  0.4629  0.4027  0.4027  0.3880

  free energy =  -0.143360340913E+04  energy without entropy=  -0.143361091196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4191(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.1178
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    3.4556: real time    3.4560
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5990: real time    3.6686

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3932318E-03  (-0.5112583E-03)
 number of electron     896.0000472 magnetization 
 augmentation part      199.6632459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7711
  2.0884  2.0884  1.9325  1.9325  1.5834  1.2347  1.2347  1.1704  1.1704  1.0915
  0.7850  0.7850  0.7905  0.7905  0.6361  0.6361  0.7161  0.7161  0.5289  0.5289
  0.4147  0.4147  0.2144  0.2754  0.2754  0.5504  0.5504  0.3701  0.3701  0.4137
  0.4137  0.4725  0.4725  0.3441  0.3565  0.3944  0.3944  0.4804  0.4564

  free energy =  -0.143360380237E+04  energy without entropy=  -0.143361112727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4191(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0696
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1641: real time    2.1643
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2266: real time    2.2616

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2575151E-04  (-0.5754082E-04)
 number of electron     896.0000472 magnetization 
 augmentation part      199.6632459 magnetization 

  free energy =  -0.143360382812E+04  energy without entropy=  -0.143361119028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5640: real time    0.5643
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.96175-17005.89221-17301.85450  -282.88929  -421.79747  -185.53658
  Hartree  2569.01743  2739.80058  2486.10129  -199.98626  -398.99091  -120.32343
  E(xc)   -3991.29646 -3990.15390 -3990.38635    -1.28578    -0.46136    -3.11063
  Local    2258.50031  1971.66651  2520.22305   472.94326   828.31969   301.44581
  n-local -2676.22560 -2676.22560 -2676.22560     0.00000     0.00000     0.00000
  augment  1409.30488  1409.30488  1409.30488     0.00000     0.00000     0.00000
  Kinetic 10510.26099 10493.29007 10505.51018     5.90707    -0.12152     7.21032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.03167   -33.84114   -22.95853    -5.31100     6.94843    -0.31451
  in kB     -13.51931   -24.03933   -16.30878    -3.77272     4.93587    -0.22341
  external pressure =      -17.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      0.66 kB
  Total+kin.     5.742      -7.618       3.864      -0.926       9.164      -0.901


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60382812 eV

  energy  without entropy=    -1433.61119028  energy(sigma->0) =    -1433.60628217
 
 d Force =-0.2437285E+00[-0.383E+00,-0.104E+00]  d Energy =-0.2439155E+00 0.187E-03
 d Force =-0.2093028E+01[-0.418E+01,-0.123E-02]  d Ewald  =-0.2092986E+01-0.420E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1190


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0130

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.603828  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.205141 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5292: real time    0.7313
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4629.66       4580.58

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4229: real time   15.9758


--------------------------------------- Iteration   4192(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7246: real time    3.7250
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8521: real time    3.8823

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2731150E+00  (-0.5362864E-02)
 number of electron     896.0000583 magnetization 
 augmentation part      199.6726726 magnetization 

  free energy =  -0.143333068740E+04  energy without entropy=  -0.143334159211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4192(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0776
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7029: real time    3.7033
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8439: real time    3.8747

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7885569E-02  (-0.8580943E-02)
 number of electron     896.0000583 magnetization 
 augmentation part      199.6705791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.1073  2.1073  1.7660  1.7660  1.4537  1.4537  1.1364  1.1364  1.0103  1.0103
  0.7241  0.7241  0.7044  0.6858  0.6858  0.6151  0.6151  0.2061  0.4003  0.4003
  0.5322  0.5322  0.4626  0.4626  0.5502  0.5502  0.2913  0.2913  0.4128  0.4128
  0.4308  0.4039  0.4039  0.3700  0.3700  0.3419

  free energy =  -0.143333857297E+04  energy without entropy=  -0.143334944721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4192(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0581: real time    0.1194
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3693: real time    3.3697
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5208: real time    3.5830

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4028916E-03  (-0.5020956E-03)
 number of electron     896.0000583 magnetization 
 augmentation part      199.6712229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  2.1476  2.1476  1.7761  1.7761  1.4365  1.4365  1.1573  1.1573  1.0187  1.0187
  0.7432  0.7432  0.6822  0.6822  0.7099  0.7099  0.7217  0.5622  0.5622  0.2117
  0.3979  0.3979  0.4616  0.4616  0.2896  0.2896  0.4643  0.4643  0.4772  0.4772
  0.4130  0.4130  0.3542  0.3542  0.4031  0.4031  0.3482

  free energy =  -0.143333897586E+04  energy without entropy=  -0.143334997991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4192(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0794
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2000: real time    2.2004
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2625: real time    2.3067

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4073726E-04  (-0.5780596E-04)
 number of electron     896.0000583 magnetization 
 augmentation part      199.6712229 magnetization 

  free energy =  -0.143333901660E+04  energy without entropy=  -0.143334999746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.73849-17005.39678-17292.67150  -288.03394  -430.10651  -189.89125
  Hartree  2562.05011  2740.93875  2493.39270  -203.32327  -404.18055  -123.80230
  E(xc)   -3991.67331 -3990.17793 -3990.52050    -1.21125    -0.64042    -3.30056
  Local    2273.88401  1970.17933  2503.95128   481.41389   842.34165   310.01526
  n-local -2676.44496 -2676.44496 -2676.44496     0.00000     0.00000     0.00000
  augment  1409.32008  1409.32008  1409.32008     0.00000     0.00000     0.00000
  Kinetic 10510.69140 10494.07943 10506.57691     6.12224     0.03371     6.66790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.54263   -33.13355   -22.02747    -5.03233     7.44789    -0.31095
  in kB     -13.17191   -23.53669   -15.64740    -3.57476     5.29067    -0.22089
  external pressure =      -17.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.16 kB
  Total+kin.     6.382      -7.360       4.461      -0.653       9.425      -1.022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.33901660 eV

  energy  without entropy=    -1433.34999746  energy(sigma->0) =    -1433.34267689
 
 d Force =-0.2646694E+00[-0.404E+00,-0.126E+00]  d Energy =-0.2648115E+00 0.142E-03
 d Force =-0.1901806E+01[-0.400E+01, 0.199E+00]  d Ewald  =-0.1901863E+01 0.570E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.339017  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.940329 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5271: real time    0.6076
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4636.12       4580.72

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4150: real time   15.7764


--------------------------------------- Iteration   4193(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1583
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    3.7435: real time    3.7438
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    3.9914

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2923517E+00  (-0.4795631E-02)
 number of electron     896.0000538 magnetization 
 augmentation part      199.6796698 magnetization 

  free energy =  -0.143304662420E+04  energy without entropy=  -0.143306462070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4193(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0785
    SETDIJ:  cpu time    0.0247: real time    0.0262
     EDDAV:  cpu time    3.6631: real time    3.6635
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8381

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7772187E-02  (-0.8403601E-02)
 number of electron     896.0000538 magnetization 
 augmentation part      199.6791646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1469  2.1469  1.7392  1.7183  1.7183  1.3693  1.1399  1.1399  1.0627  1.0627
  0.8926  0.8926  0.7651  0.7651  0.7585  0.7585  0.6869  0.4598  0.4598  0.5662
  0.5662  0.2133  0.5596  0.4738  0.4738  0.5208  0.5208  0.3634  0.3634  0.3409
  0.3409  0.3186  0.3186  0.4066  0.4066  0.4220  0.4220  0.4033  0.3479

  free energy =  -0.143305439638E+04  energy without entropy=  -0.143307246558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4193(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0720
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4633: real time    3.4637
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5920: real time    3.6309

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3702997E-03  (-0.4913967E-03)
 number of electron     896.0000538 magnetization 
 augmentation part      199.6790686 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7667
  2.1693  2.1693  1.8515  1.4527  1.2754  1.2754  1.3038  1.3038  0.7965  0.7965
  0.8782  0.8782  0.7572  0.6524  0.6524  0.6535  0.5350  0.5350  0.5396  0.5396
  0.2203  0.3889  0.3889  0.3294  0.3294  0.4596  0.4596  0.4866  0.4721  0.4404
  0.4404  0.3094  0.3583  0.3583  0.3762

  free energy =  -0.143305476668E+04  energy without entropy=  -0.143307278467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4193(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0641
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1919: real time    2.1922
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2614: real time    2.2836

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3067707E-04  (-0.5579374E-04)
 number of electron     896.0000538 magnetization 
 augmentation part      199.6790686 magnetization 

  free energy =  -0.143305479736E+04  energy without entropy=  -0.143307285157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.49738-17004.63458-17282.94702  -292.99564  -437.77260  -193.59361
  Hartree  2554.43098  2742.03754  2501.47705  -206.78060  -408.78017  -126.69403
  E(xc)   -3992.06867 -3990.24247 -3990.67726    -1.14374    -0.81274    -3.47854
  Local    2291.01133  1968.62710  2486.39397   489.95127   855.11523   317.31899
  n-local -2676.72260 -2676.72260 -2676.72260     0.00000     0.00000     0.00000
  augment  1409.31741  1409.31741  1409.31741     0.00000     0.00000     0.00000
  Kinetic 10511.17401 10494.96255 10507.74364     6.25363     0.19398     6.07613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.98640   -32.28654   -21.04629    -4.71508     7.94370    -0.37107
  in kB     -12.77679   -22.93501   -14.95040    -3.34940     5.64287    -0.26359
  external pressure =      -16.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      1.72 kB
  Total+kin.     7.035      -6.983       5.111      -0.363       9.667      -1.191


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.05479736 eV

  energy  without entropy=    -1433.07285157  energy(sigma->0) =    -1433.06081543
 
 d Force =-0.2839334E+00[-0.423E+00,-0.145E+00]  d Energy =-0.2842192E+00 0.286E-03
 d Force =-0.1728068E+01[-0.383E+01, 0.378E+00]  d Ewald  =-0.1728218E+01 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1760


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.054797  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.656110 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5474: real time    0.7469
    FEWALD:  cpu time    0.0088: real time    0.0093

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4638.80       4578.19

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.5310: real time   16.1674


--------------------------------------- Iteration   4194(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.1523
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6993: real time    3.6998
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8315: real time    3.9426

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.3089551E+00  (-0.4233895E-02)
 number of electron     896.0000376 magnetization 
 augmentation part      199.6893172 magnetization 

  free energy =  -0.143274581161E+04  energy without entropy=  -0.143277277162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4194(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0777
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6918: real time    3.6922
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8233: real time    3.8645

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6972903E-02  (-0.7649379E-02)
 number of electron     896.0000376 magnetization 
 augmentation part      199.6893101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.1886  2.1886  1.8720  1.4245  1.3350  1.3350  1.3273  1.3273  0.9973  0.9973
  0.7319  0.7319  0.8333  0.8333  0.7244  0.7244  0.6042  0.6042  0.5012  0.5012
  0.2299  0.4424  0.4424  0.3804  0.3804  0.4867  0.4867  0.4441  0.4441  0.4012
  0.4012  0.3084  0.3474  0.3474  0.3600  0.3600  0.3922

  free energy =  -0.143275278451E+04  energy without entropy=  -0.143278018957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4194(   3)  ---------------------------------------


    POTLOK:  cpu time    0.1145: real time    0.1899
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3982: real time    3.3991
       DOS:  cpu time    0.0019: real time    0.0068
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6063: real time    3.6881

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3516610E-03  (-0.4429854E-03)
 number of electron     896.0000376 magnetization 
 augmentation part      199.6888127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7699
  2.1607  2.1607  1.8380  1.4595  1.4595  1.4518  1.2153  1.2153  1.1421  1.1421
  0.7331  0.7331  0.8428  0.8428  0.7273  0.7273  0.5831  0.5831  0.4822  0.4822
  0.4566  0.4566  0.5215  0.5215  0.3660  0.3660  0.4692  0.4692  0.3983  0.3983
  0.2603  0.2802  0.3638  0.3638  0.3494  0.3494  0.4425  0.4425

  free energy =  -0.143275313618E+04  energy without entropy=  -0.143278040697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4194(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0973
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2064: real time    2.2066
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2879: real time    2.3318

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3167384E-04  (-0.5100074E-04)
 number of electron     896.0000376 magnetization 
 augmentation part      199.6888127 magnetization 

  free energy =  -0.143275316785E+04  energy without entropy=  -0.143278056962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5637: real time    0.5655
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0436
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.22316-17003.55806-17272.73621  -297.72932  -444.81573  -196.60738
  Hartree  2546.53980  2742.53451  2510.14065  -210.35564  -412.79100  -129.24325
  E(xc)   -3992.46796 -3990.33716 -3990.84682    -1.08786    -0.96548    -3.64528
  Local    2309.42475  1967.48663  2467.76170   498.46686   866.69475   323.54696
  n-local -2677.06847 -2677.06847 -2677.06847     0.00000     0.00000     0.00000
  augment  1409.31753  1409.31753  1409.31753     0.00000     0.00000     0.00000
  Kinetic 10511.73560 10495.92840 10509.04676     6.32370     0.30072     5.44707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.37339   -31.32810   -20.01633    -4.38225     8.42326    -0.50187
  in kB     -12.34133   -22.25417   -14.21877    -3.11297     5.98353    -0.35651
  external pressure =      -16.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      2.33 kB
  Total+kin.     7.689      -6.506       5.816      -0.070       9.883      -1.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75316785 eV

  energy  without entropy=    -1432.78056962  energy(sigma->0) =    -1432.76230177
 
 d Force =-0.3012602E+00[-0.440E+00,-0.163E+00]  d Energy =-0.3016295E+00 0.369E-03
 d Force =-0.1561436E+01[-0.367E+01, 0.548E+00]  d Ewald  =-0.1561696E+01 0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1372


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.753168  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.354480 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5399: real time    0.6391
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4637.53       4577.62

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5183: real time   16.0201


--------------------------------------- Iteration   4195(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0755
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6560: real time    3.6563
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8258

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3237348E+00  (-0.4176768E-02)
 number of electron     896.0000189 magnetization 
 augmentation part      199.7004729 magnetization 

  free energy =  -0.143242940142E+04  energy without entropy=  -0.143246629748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4195(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5800: real time    3.5804
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7203: real time    3.7450

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7125479E-02  (-0.7805363E-02)
 number of electron     896.0000189 magnetization 
 augmentation part      199.6981006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.1291  2.1291  1.7627  1.6093  1.4205  1.4205  1.1668  1.1668  0.9346  0.9346
  0.8268  0.8268  0.6695  0.6695  0.6289  0.6289  0.5634  0.5634  0.4863  0.4863
  0.2382  0.3259  0.3259  0.3651  0.3651  0.4147  0.4147  0.4977  0.4977  0.3431
  0.4862  0.4233  0.4233  0.4096  0.4096

  free energy =  -0.143243652690E+04  energy without entropy=  -0.143247370539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4195(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0739
    SETDIJ:  cpu time    0.0241: real time    0.0241
     EDDAV:  cpu time    3.4028: real time    3.4032
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5473: real time    3.5719

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3366091E-03  (-0.4728683E-03)
 number of electron     896.0000189 magnetization 
 augmentation part      199.6996634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.1531  2.1531  1.8359  1.6010  1.4533  1.4533  1.1507  1.1507  0.9934  0.9934
  0.8542  0.8542  0.6674  0.6674  0.6389  0.6389  0.4541  0.4541  0.5330  0.5330
  0.2442  0.3467  0.3467  0.3196  0.3196  0.4844  0.4844  0.5194  0.5194  0.4893
  0.4893  0.3931  0.3931  0.3569  0.3802  0.4189

  free energy =  -0.143243686351E+04  energy without entropy=  -0.143247389756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4195(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0886
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.1576: real time    2.1578
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2203: real time    2.2740

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2824062E-04  (-0.5375933E-04)
 number of electron     896.0000189 magnetization 
 augmentation part      199.6996634 magnetization 

  free energy =  -0.143243689175E+04  energy without entropy=  -0.143247388215E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.2034: real time    0.2034
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0400
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.88764-17002.15192-17262.08662  -302.19168  -451.26491  -198.90913
  Hartree  2538.01833  2742.77476  2519.47486  -214.00901  -416.19068  -131.19608
  E(xc)   -3992.87304 -3990.46820 -3991.03414    -1.04329    -1.09779    -3.79748
  Local    2329.47454  1966.39262  2448.04961   506.90374   877.06212   328.43078
  n-local -2677.45026 -2677.45026 -2677.45026     0.00000     0.00000     0.00000
  augment  1409.31926  1409.31926  1409.31926     0.00000     0.00000     0.00000
  Kinetic 10512.36712 10496.97015 10510.47611     6.31453     0.31452     4.78323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.66316   -30.24506   -18.88266    -4.02571     8.82324    -0.68869
  in kB     -11.83682   -21.48483   -13.41345    -2.85970     6.26766    -0.48922
  external pressure =      -15.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.02 kB
  Total+kin.     8.368      -5.920       6.618       0.231      10.030      -1.672


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.43689175 eV

  energy  without entropy=    -1432.47388215  energy(sigma->0) =    -1432.44922189
 
 d Force =-0.3159697E+00[-0.454E+00,-0.178E+00]  d Energy =-0.3162761E+00 0.306E-03
 d Force =-0.1391357E+01[-0.350E+01, 0.717E+00]  d Ewald  =-0.1391695E+01 0.338E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.436892  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.038204 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5310: real time    0.6150
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4639.64       4576.92

    ORTHCH:  cpu time    0.2520: real time    0.2521
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2202: real time   15.5522


--------------------------------------- Iteration   4196(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1261
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7289: real time    3.7302
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8577: real time    3.9486

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3358462E+00  (-0.4724271E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.7123809 magnetization 

  free energy =  -0.143210101732E+04  energy without entropy=  -0.143214551358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4196(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0752
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.6525: real time    3.6528
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8238

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7925287E-02  (-0.8655328E-02)
 number of electron     896.0000069 magnetization 
 augmentation part      199.7098693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1364  2.1364  1.9325  1.6380  1.4106  1.4106  1.2756  1.1241  1.0337  1.0337
  0.8204  0.8204  0.7181  0.7181  0.7334  0.7334  0.6119  0.6119  0.4729  0.4729
  0.5739  0.3022  0.3022  0.5259  0.5259  0.4667  0.4667  0.4855  0.4855  0.2740
  0.3340  0.3340  0.3376  0.3376  0.3461  0.4007  0.4007  0.4129

  free energy =  -0.143210894261E+04  energy without entropy=  -0.143215339697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4196(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0867
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3809: real time    3.3812
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5127: real time    3.5635

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3939563E-03  (-0.5005685E-03)
 number of electron     896.0000069 magnetization 
 augmentation part      199.7101626 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7680
  2.1479  2.1479  1.9185  1.6469  1.3979  1.3979  1.3730  1.1100  1.0699  1.0699
  0.8807  0.8807  0.8071  0.8071  0.6842  0.6842  0.6137  0.6137  0.4815  0.4815
  0.2954  0.2954  0.5854  0.3693  0.3693  0.4836  0.4836  0.2687  0.3220  0.3220
  0.5084  0.5084  0.3429  0.4517  0.4517  0.4253  0.4253  0.4466  0.3829

  free energy =  -0.143210933656E+04  energy without entropy=  -0.143215402088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4196(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0683
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2521: real time    2.2523
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3164: real time    2.3486

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4079294E-04  (-0.5769963E-04)
 number of electron     896.0000069 magnetization 
 augmentation part      199.7101626 magnetization 

  free energy =  -0.143210937736E+04  energy without entropy=  -0.143215399137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0631: real time    0.0631
    FORLOC:  cpu time    0.0372: real time    0.0371
    FORNL :  cpu time    0.5536: real time    0.5538
    STRESS:  cpu time    0.2039: real time    0.2040
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.44951-17000.42765-17251.03944  -306.34106  -457.15395  -200.49068
  Hartree  2529.15089  2742.68844  2529.32353  -217.55626  -419.06288  -132.75578
  E(xc)   -3993.28283 -3990.63472 -3991.23742    -1.01251    -1.21093    -3.92999
  Local    2350.80802  1965.43313  2427.41081   514.99824   886.31946   332.18484
  n-local -2677.87947 -2677.87947 -2677.87947     0.00000     0.00000     0.00000
  augment  1409.30840  1409.30840  1409.30840     0.00000     0.00000     0.00000
  Kinetic 10513.05940 10498.08850 10511.98019     6.22826     0.23213     4.08925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.91658   -29.05484   -17.76488    -3.68334     9.12383    -0.90237
  in kB     -11.30647   -20.63934   -12.61943    -2.61649     6.48119    -0.64100
  external pressure =      -14.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.74 kB
  Total+kin.     9.028      -5.235       7.435       0.513      10.093      -1.952


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.10937736 eV

  energy  without entropy=    -1432.15399137  energy(sigma->0) =    -1432.12424869
 
 d Force =-0.3273450E+00[-0.465E+00,-0.190E+00]  d Energy =-0.3275144E+00 0.169E-03
 d Force =-0.1209020E+01[-0.331E+01, 0.896E+00]  d Ewald  =-0.1209451E+01 0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1053


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.109377  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.710690 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5422: real time    0.5994
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4641.19       4570.88

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4515: real time   15.8091


--------------------------------------- Iteration   4197(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.1167
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7112: real time    3.7116
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8416: real time    3.9185

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3432568E+00  (-0.5440390E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7230505 magnetization 

  free energy =  -0.143176607972E+04  energy without entropy=  -0.143181377758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4197(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.1267
    SETDIJ:  cpu time    0.0252: real time    0.0260
     EDDAV:  cpu time    3.6571: real time    3.6574
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.8789

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7946180E-02  (-0.8651770E-02)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7222232 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  2.1408  1.9116  1.9116  1.6781  1.5880  1.1354  1.1354  0.9806  0.9806  0.9765
  0.7998  0.7998  0.6935  0.6935  0.6523  0.6523  0.2950  0.2950  0.5406  0.5406
  0.4841  0.4841  0.2412  0.4321  0.4321  0.5288  0.3124  0.3124  0.3292  0.3764
  0.3764  0.4185  0.4185  0.4795  0.4528  0.4233

  free energy =  -0.143177402590E+04  energy without entropy=  -0.143182218068E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4197(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4305: real time    3.4308
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5670: real time    3.5906

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4114274E-03  (-0.5038717E-03)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7223443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7523
  2.1721  1.8990  1.8990  1.8162  1.5026  1.2806  1.1015  1.1015  0.9975  0.9975
  0.8000  0.8000  0.6607  0.6607  0.6547  0.6547  0.5966  0.5966  0.4828  0.4828
  0.3630  0.3630  0.5539  0.5539  0.2374  0.2886  0.2886  0.3508  0.3508  0.4378
  0.4378  0.3824  0.3824  0.3929  0.3929  0.4612  0.4398

  free energy =  -0.143177443733E+04  energy without entropy=  -0.143182235395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4197(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0787
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2485: real time    2.2487
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3117: real time    2.3542

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4128525E-04  (-0.6038524E-04)
 number of electron     895.9999983 magnetization 
 augmentation part      199.7223443 magnetization 

  free energy =  -0.143177447861E+04  energy without entropy=  -0.143182245746E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.85707-16998.42636-17239.62819  -310.13710  -462.51933  -201.35957
  Hartree  2519.77255  2742.27997  2539.72077  -221.12510  -421.17962  -133.84974
  E(xc)   -3993.69227 -3990.83629 -3991.45611    -0.99438    -1.29793    -4.04688
  Local    2373.56642  1964.64003  2405.87997   522.87302   894.29146   334.68189
  n-local -2678.38223 -2678.38223 -2678.38223     0.00000     0.00000     0.00000
  augment  1409.28987  1409.28987  1409.28987     0.00000     0.00000     0.00000
  Kinetic 10513.81018 10499.30071 10513.55589     6.04186     0.01163     3.39162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.12403   -27.76578   -16.65151    -3.34170     9.30621    -1.18268
  in kB     -10.74348   -19.72365   -11.82854    -2.37381     6.61074    -0.84012
  external pressure =      -14.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      4.50 kB
  Total+kin.     9.674      -4.460       8.277       0.788      10.063      -2.277


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.77447861 eV

  energy  without entropy=    -1431.82245746  energy(sigma->0) =    -1431.79047156
 
 d Force =-0.3347476E+00[-0.471E+00,-0.198E+00]  d Energy =-0.3348987E+00 0.151E-03
 d Force =-0.1004485E+01[-0.310E+01, 0.109E+01]  d Ewald  =-0.1004970E+01 0.485E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.774479  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.375791 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5377: real time    0.5964
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4644.70       4572.00

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4782: real time   15.8590


--------------------------------------- Iteration   4198(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0905
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7755: real time    3.7758
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9052: real time    3.9565

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3465100E+00  (-0.5291715E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.7356404 magnetization 

  free energy =  -0.143142792728E+04  energy without entropy=  -0.143147347129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4198(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8170

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7947741E-02  (-0.8685737E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.7343147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  2.1735  1.8927  1.8927  1.7838  1.4529  1.4529  1.1474  1.1474  1.0145  1.0145
  0.8788  0.8788  0.8227  0.8227  0.6443  0.6443  0.6205  0.6205  0.4730  0.4730
  0.5161  0.5161  0.2161  0.3802  0.3802  0.3389  0.3389  0.2894  0.2894  0.5133
  0.4421  0.4421  0.4589  0.4589  0.4206  0.4206  0.3731  0.3731  0.3862

  free energy =  -0.143143587503E+04  energy without entropy=  -0.143148171846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4198(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3843: real time    3.3847
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5232: real time    3.5487

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3747393E-03  (-0.4830433E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.7348967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.2282  1.9818  1.7655  1.7655  1.4947  1.2199  1.2199  1.0627  1.0627  0.9053
  0.9053  0.8072  0.8072  0.5269  0.5269  0.4555  0.4555  0.5192  0.5192  0.5449
  0.5449  0.4220  0.4220  0.2699  0.2699  0.3284  0.3284  0.3674  0.3674  0.4582
  0.4582  0.3936  0.3936  0.4167  0.4660

  free energy =  -0.143143624976E+04  energy without entropy=  -0.143148204271E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4198(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0710
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2910: real time    2.2912
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3548: real time    2.3898

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4950112E-04  (-0.6116061E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.7348967 magnetization 

  free energy =  -0.143143629927E+04  energy without entropy=  -0.143148201583E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5539: real time    0.5542
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.04760-16996.21251-17227.87991  -313.54137  -467.39833  -201.53917
  Hartree  2509.91392  2741.54889  2550.42632  -224.54349  -422.82340  -134.68563
  E(xc)   -3994.08945 -3991.07801 -3991.68951    -0.98720    -1.35291    -4.14714
  Local    2397.61542  1963.96706  2383.72796   530.29560   901.31062   336.21073
  n-local -2678.95926 -2678.95926 -2678.95926     0.00000     0.00000     0.00000
  augment  1409.27195  1409.27195  1409.27195     0.00000     0.00000     0.00000
  Kinetic 10514.60597 10500.67856 10515.17344     5.74799    -0.35171     2.69790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.32052   -26.41479   -15.56048    -3.02847     9.38426    -1.46331
  in kB     -10.17270   -18.76396   -11.05351    -2.15130     6.66619    -1.03948
  external pressure =      -13.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.26 kB
  Total+kin.    10.281      -3.620       9.133       1.033       9.951      -2.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.43629927 eV

  energy  without entropy=    -1431.48201583  energy(sigma->0) =    -1431.45153812
 
 d Force =-0.3380189E+00[-0.474E+00,-0.202E+00]  d Energy =-0.3381793E+00 0.160E-03
 d Force =-0.7709420E+00[-0.286E+01, 0.132E+01]  d Ewald  =-0.7714658E+00 0.524E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.436299  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.037612 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5370: real time    0.6148
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.12 KBytes
  max/ min on nodes  :       4646.25       4574.11

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5162: real time   15.8454


--------------------------------------- Iteration   4199(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0643
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7671: real time    3.7674
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8974: real time    3.9223

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3456830E+00  (-0.5390385E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7489581 magnetization 

  free energy =  -0.143109056678E+04  energy without entropy=  -0.143112781890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4199(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1050
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.7082: real time    3.7085
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8390: real time    3.9082

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8111138E-02  (-0.8880418E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7459967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.2209  1.9616  1.8463  1.6903  1.6903  1.3840  1.3840  1.1554  1.1554  0.8263
  0.8263  0.7853  0.7853  0.6108  0.6108  0.4511  0.4511  0.6653  0.6074  0.6074
  0.4964  0.4964  0.3976  0.3976  0.2589  0.2589  0.4820  0.4820  0.3630  0.3630
  0.4148  0.4148  0.3982  0.3982  0.3543  0.3543  0.3853

  free energy =  -0.143109867792E+04  energy without entropy=  -0.143113577245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4199(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0653
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4275: real time    3.4278
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5653: real time    3.5878

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3819914E-03  (-0.5333175E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7467613 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  2.2111  1.9663  1.7392  1.6917  1.6917  1.4590  1.4590  1.1577  1.1577  0.8852
  0.8852  0.8277  0.8277  0.7068  0.7068  0.4514  0.4514  0.6186  0.5394  0.5394
  0.4723  0.4723  0.3324  0.3324  0.2170  0.4986  0.4986  0.3976  0.3976  0.3068
  0.3068  0.4179  0.4179  0.3753  0.3753  0.4021  0.4020  0.4020

  free energy =  -0.143109905991E+04  energy without entropy=  -0.143113663111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4199(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0728
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2775: real time    2.2777
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3402: real time    2.3788

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4286029E-04  (-0.6525107E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.7467613 magnetization 

  free energy =  -0.143109910277E+04  energy without entropy=  -0.143113651009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0675: real time    0.0675
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.94913-16993.87168-17215.81575  -316.51689  -471.82674  -201.06945
  Hartree  2500.17327  2740.48617  2561.32842  -227.75846  -424.08196  -135.14627
  E(xc)   -3994.48659 -3991.36043 -3991.95052    -0.98725    -1.38159    -4.22634
  Local    2422.31318  1963.61605  2361.07616   537.18442   907.48621   336.68790
  n-local -2679.52689 -2679.52689 -2679.52689     0.00000     0.00000     0.00000
  augment  1409.22393  1409.22393  1409.22393     0.00000     0.00000     0.00000
  Kinetic 10515.36270 10502.10885 10516.73895     5.31320    -0.85370     1.98465
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.52102   -24.95549   -14.55718    -2.76498     9.34223    -1.76951
  in kB      -9.60477   -17.72734   -10.34081    -1.96412     6.63633    -1.25699
  external pressure =      -12.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      6.04 kB
  Total+kin.    10.840      -2.687       9.958       1.232       9.749      -2.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.09910277 eV

  energy  without entropy=    -1431.13651009  energy(sigma->0) =    -1431.11157188
 
 d Force =-0.3369348E+00[-0.472E+00,-0.202E+00]  d Energy =-0.3371965E+00 0.262E-03
 d Force =-0.5025459E+00[-0.258E+01, 0.158E+01]  d Ewald  =-0.5030897E+00 0.544E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.099103  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.700415 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5198: real time    0.6035
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.22 KBytes
  max/ min on nodes  :       4646.25       4574.11

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6179: real time   15.9909


--------------------------------------- Iteration   4200(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0799
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7124: real time    3.7127
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8402: real time    3.8827

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3401602E+00  (-0.5373478E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7591917 magnetization 

  free energy =  -0.143075889968E+04  energy without entropy=  -0.143078249424E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4200(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0882
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6646: real time    3.6650
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8083: real time    3.8469

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8300688E-02  (-0.9120700E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7597942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1346  2.1346  1.8167  1.8167  1.5537  1.5537  0.9996  0.9996  1.0017  1.0017
  0.8597  0.8597  0.7363  0.7363  0.8238  0.4984  0.4984  0.4159  0.4159  0.6067
  0.4197  0.4197  0.4993  0.4993  0.3010  0.3010  0.3490  0.3490  0.4242  0.4242
  0.3286  0.3286  0.3767  0.3767  0.4189

  free energy =  -0.143076720037E+04  energy without entropy=  -0.143079123080E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4200(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0650
    SETDIJ:  cpu time    0.0241: real time    0.0245
     EDDAV:  cpu time    3.4308: real time    3.4311
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5688: real time    3.5916

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3960453E-03  (-0.5813735E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7592040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.1010  2.1010  1.8344  1.8344  1.5186  1.5186  1.1877  1.0839  1.0839  0.8439
  0.8439  0.8832  0.8832  0.7528  0.7528  0.4968  0.4968  0.3970  0.3970  0.6001
  0.4330  0.4330  0.2812  0.2812  0.4886  0.4886  0.4622  0.4622  0.3245  0.3537
  0.3537  0.3698  0.3698  0.4181  0.3707  0.3707

  free energy =  -0.143076759642E+04  energy without entropy=  -0.143079149503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4200(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0830
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3555: real time    2.3557
       DOS:  cpu time    0.0018: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.4189: real time    2.4666

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2282272E-04  (-0.7406442E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.7592040 magnetization 

  free energy =  -0.143076761924E+04  energy without entropy=  -0.143079157440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5577: real time    0.5620
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17225.48222-16991.50023-17203.45615  -319.02622  -475.83806  -200.00564
  Hartree  2490.20840  2738.98816  2572.95029  -230.99045  -424.53760  -135.32419
  E(xc)   -3994.86633 -3991.66655 -3992.22930    -0.99663    -1.38343    -4.28461
  Local    2447.88506  1963.77774  2337.46365   543.72646   912.38238   336.27400
  n-local -2680.18022 -2680.18022 -2680.18022     0.00000     0.00000     0.00000
  augment  1409.16921  1409.16921  1409.16921     0.00000     0.00000     0.00000
  Kinetic 10516.13959 10503.68808 10518.32490     4.73424    -1.48855     1.24780
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.75799   -23.35530   -13.58910    -2.55259     9.13475    -2.09265
  in kB      -9.06274   -16.59063    -9.65313    -1.81325     6.48894    -1.48653
  external pressure =      -11.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      6.83 kB
  Total+kin.    11.329      -1.637      10.788       1.385       9.427      -3.302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.76761924 eV

  energy  without entropy=    -1430.79157440  energy(sigma->0) =    -1430.77560429
 
 d Force =-0.3311550E+00[-0.466E+00,-0.197E+00]  d Energy =-0.3314835E+00 0.329E-03
 d Force =-0.1973040E+00[-0.227E+01, 0.187E+01]  d Ewald  =-0.1978300E+00 0.526E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0091

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.767619  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.368932 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5256: real time    0.5849
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4644.42       4572.56

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5679: real time   15.9320


--------------------------------------- Iteration   4201(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0663
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7806: real time    3.7810
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9078: real time    3.9360

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3302041E+00  (-0.5345466E-02)
 number of electron     895.9999773 magnetization 
 augmentation part      199.7751458 magnetization 

  free energy =  -0.143043739230E+04  energy without entropy=  -0.143044453593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4201(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0696
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6222: real time    3.6225
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7599: real time    3.7862

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8330462E-02  (-0.9241977E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7717080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1471  2.0674  2.0674  1.6791  1.5631  1.5631  1.2469  1.1377  1.1377  1.0134
  0.8267  0.8267  0.8224  0.8224  0.7729  0.5022  0.5022  0.6354  0.6354  0.5186
  0.5186  0.4660  0.4660  0.3925  0.3925  0.2546  0.4861  0.4861  0.2893  0.3644
  0.3644  0.3454  0.3454  0.3984  0.3984  0.4122  0.3673  0.3673

  free energy =  -0.143044572277E+04  energy without entropy=  -0.143045338550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4201(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0786
    SETDIJ:  cpu time    0.0256: real time    0.0296
     EDDAV:  cpu time    3.4348: real time    3.4351
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5634: real time    3.6119

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4118682E-03  (-0.5815281E-03)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7726690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.1685  2.0919  2.0919  1.6574  1.5618  1.5618  1.2599  1.1780  1.1780  0.9373
  0.8512  0.8512  0.8119  0.8119  0.7453  0.7060  0.7060  0.6020  0.6020  0.4831
  0.4831  0.4545  0.4545  0.3926  0.3926  0.2434  0.4929  0.4929  0.2730  0.4676
  0.3727  0.3727  0.3519  0.3519  0.3896  0.3896  0.3707  0.3707  0.3874

  free energy =  -0.143044613463E+04  energy without entropy=  -0.143045349541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4201(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0653
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2827: real time    2.2829
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3536: real time    2.3757

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2702740E-04  (-0.6960797E-04)
 number of electron     895.9999774 magnetization 
 augmentation part      199.7726690 magnetization 

  free energy =  -0.143044616166E+04  energy without entropy=  -0.143045370463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0667: real time    0.0667
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17240.55917-16989.20266-17190.81917  -321.03363  -479.46080  -198.41905
  Hartree  2480.02051  2737.05179  2584.28500  -233.95871  -424.60572  -135.34084
  E(xc)   -3995.21824 -3991.99557 -3992.52868    -1.01366    -1.35334    -4.32577
  Local    2474.19774  1964.39606  2313.83896   549.59622   916.47492   335.15066
  n-local -2680.86009 -2680.86009 -2680.86009     0.00000     0.00000     0.00000
  augment  1409.11544  1409.11544  1409.11544     0.00000     0.00000     0.00000
  Kinetic 10516.88954 10505.37718 10519.90247     4.03875    -2.24283     0.49925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.04574   -21.74933   -12.69755    -2.37103     8.81223    -2.43575
  in kB      -8.55679   -15.44981    -9.01981    -1.68428     6.25984    -1.73026
  external pressure =      -11.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      7.59 kB
  Total+kin.    11.741      -0.570      11.596       1.503       9.025      -3.673


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.44616166 eV

  energy  without entropy=    -1430.45370463  energy(sigma->0) =    -1430.44867599
 
 d Force =-0.3211891E+00[-0.455E+00,-0.187E+00]  d Energy =-0.3214576E+00 0.268E-03
 d Force = 0.1426462E+00[-0.191E+01, 0.220E+01]  d Ewald  = 0.1421606E+00 0.486E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1730


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.446162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.047474 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5253: real time    0.7627
    FEWALD:  cpu time    0.0081: real time    0.0086

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4644.14       4568.77

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5319: real time   16.1369


--------------------------------------- Iteration   4202(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1055
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6991: real time    3.6996
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8286: real time    3.8969

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3160573E+00  (-0.5087876E-02)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7867525 magnetization 

  free energy =  -0.143013007736E+04  energy without entropy=  -0.143011995418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4202(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0626
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5648: real time    3.5651
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0658: real time    0.0659
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7088: real time    3.7284

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7518617E-02  (-0.8316445E-02)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7839324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1584  2.0688  2.0688  1.6986  1.5400  1.5400  1.0731  1.0731  0.9960  0.8962
  0.8962  0.8468  0.8468  0.5871  0.5871  0.6546  0.6546  0.4325  0.4325  0.4260
  0.4260  0.5049  0.5049  0.2539  0.3074  0.3074  0.2848  0.3688  0.3688  0.3464
  0.4669  0.4669  0.4025  0.4025  0.4498  0.4423

  free energy =  -0.143013759597E+04  energy without entropy=  -0.143012782752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4202(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0638
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4459: real time    3.4462
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5844: real time    3.6059

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3536669E-03  (-0.5444955E-03)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7850330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1615  2.1179  2.1179  1.7225  1.5490  1.5490  1.0988  1.0988  1.0712  0.8986
  0.8986  0.8480  0.8480  0.6675  0.6675  0.4601  0.4601  0.6212  0.6212  0.5163
  0.5163  0.3845  0.3845  0.5169  0.2762  0.2762  0.4502  0.4502  0.3133  0.3133
  0.3643  0.3643  0.4145  0.4145  0.4416  0.3710  0.3710

  free energy =  -0.143013794964E+04  energy without entropy=  -0.143012803998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4202(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0692
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.2363: real time    2.2366
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3092: real time    2.3337

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2366682E-04  (-0.6563155E-04)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7850330 magnetization 

  free energy =  -0.143013797331E+04  energy without entropy=  -0.143012807891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.08416-16987.08346-17177.92580  -322.50229  -482.71941  -196.39425
  Hartree  2469.61644  2734.95456  2595.82456  -236.60066  -424.23439  -135.33409
  E(xc)   -3995.54035 -3992.32207 -3992.83717    -1.03595    -1.30211    -4.34529
  Local    2501.18168  1965.34615  2289.79843   554.67673   919.66688   333.60240
  n-local -2681.55150 -2681.55150 -2681.55150     0.00000     0.00000     0.00000
  augment  1409.09400  1409.09400  1409.09400     0.00000     0.00000     0.00000
  Kinetic 10517.64453 10507.11785 10521.42628     3.24325    -3.04831    -0.27545
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.27084   -20.07597   -11.80268    -2.21892     8.36266    -2.74669
  in kB      -8.00634   -14.26113    -8.38413    -1.57623     5.94049    -1.95113
  external pressure =      -10.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      8.38 kB
  Total+kin.    12.160       0.556      12.435       1.586       8.538      -4.021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.13797331 eV

  energy  without entropy=    -1430.12807891  energy(sigma->0) =    -1430.13467518
 
 d Force =-0.3080099E+00[-0.442E+00,-0.174E+00]  d Energy =-0.3081884E+00 0.178E-03
 d Force = 0.5130514E+00[-0.153E+01, 0.256E+01]  d Ewald  = 0.5125976E+00 0.454E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.137973  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.739286 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5259: real time    0.5941
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4642.88       4570.59

    ORTHCH:  cpu time    0.2543: real time    0.2544
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3659: real time   15.7364


--------------------------------------- Iteration   4203(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0714
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7656: real time    3.7660
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8942: real time    3.9284

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2995667E+00  (-0.4549654E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.8005514 magnetization 

  free energy =  -0.142983838293E+04  energy without entropy=  -0.142981240394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4203(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0622
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5534: real time    3.5538
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6829: real time    3.7129

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6965240E-02  (-0.7733380E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7984512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1362  2.0693  2.0693  1.8442  1.5170  1.5170  1.2233  1.2233  1.0984  0.9557
  0.9557  0.8586  0.8586  0.7457  0.7457  0.6507  0.6507  0.5089  0.5089  0.3969
  0.3969  0.4912  0.4912  0.4046  0.4046  0.2715  0.3028  0.3028  0.4654  0.4654
  0.2969  0.4824  0.4377  0.4377  0.4350  0.3898  0.3898  0.3494  0.3810

  free energy =  -0.142984534817E+04  energy without entropy=  -0.142981929799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4203(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0789
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4607: real time    3.4611
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0599: real time    0.0624
    MIXING:  cpu time    0.0078: real time    0.0102
    --------------------------------------------
      LOOP:  cpu time    3.5998: real time    3.6399

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3495912E-03  (-0.4945194E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7989556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1509  2.1262  2.1262  1.6142  1.6142  1.5184  1.2258  1.2258  0.9444  0.9444
  0.7675  0.7675  0.7936  0.7007  0.5653  0.5653  0.4367  0.4367  0.6012  0.6012
  0.3899  0.3899  0.4231  0.4231  0.2997  0.2997  0.3188  0.3637  0.3637  0.4573
  0.4573  0.3964  0.3964  0.4112  0.4366

  free energy =  -0.142984569776E+04  energy without entropy=  -0.142981996138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4203(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2213: real time    2.2215
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2992: real time    2.3198

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3433714E-04  (-0.6302342E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.7989556 magnetization 

  free energy =  -0.142984573210E+04  energy without entropy=  -0.142981992671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0641: real time    0.0641
    FORLOC:  cpu time    0.0365: real time    0.0366
    FORNL :  cpu time    0.5599: real time    0.5601
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17271.95562-16985.24564-17164.79964  -323.39540  -485.63433  -194.02787
  Hartree  2459.52743  2732.15408  2607.21814  -239.06524  -423.43458  -135.34036
  E(xc)   -3995.82923 -3992.64815 -3993.16393    -1.07452    -1.23003    -4.33987
  Local    2528.15962  1967.27484  2265.69455   559.01705   921.93848   331.77972
  n-local -2682.18837 -2682.18837 -2682.18837     0.00000     0.00000     0.00000
  augment  1409.09126  1409.09126  1409.09126     0.00000     0.00000     0.00000
  Kinetic 10518.35435 10508.84900 10522.84765     2.41961    -3.87708    -1.08774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.47204   -18.34446   -10.93183    -2.09851     7.76246    -3.01612
  in kB      -7.43890   -13.03114    -7.76552    -1.49069     5.51413    -2.14253
  external pressure =       -9.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      9.19 kB
  Total+kin.    12.562       1.732      13.283       1.632       7.953      -4.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.84573210 eV

  energy  without entropy=    -1429.81992671  energy(sigma->0) =    -1429.83713030
 
 d Force =-0.2922038E+00[-0.426E+00,-0.158E+00]  d Energy =-0.2922412E+00 0.374E-04
 d Force = 0.9078184E+00[-0.113E+01, 0.294E+01]  d Ewald  = 0.9074279E+00 0.391E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.845732  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.447045 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5247: real time    0.5775
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4640.77       4568.77

    ORTHCH:  cpu time    0.2523: real time    0.2523
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4114: real time   15.6823


--------------------------------------- Iteration   4204(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0915
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7353: real time    3.7357
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8622: real time    3.9176

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2809900E+00  (-0.3866240E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8144846 magnetization 

  free energy =  -0.142956470773E+04  energy without entropy=  -0.142952478455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4204(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5953: real time    3.5958
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7343: real time    3.7543

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.5991058E-02  (-0.6757930E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8096351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.1289  2.1289  2.1529  1.6409  1.6409  1.5526  1.3396  1.3396  0.9736  0.9736
  0.7908  0.7908  0.7803  0.7190  0.7190  0.7059  0.4324  0.4324  0.5921  0.5921
  0.3785  0.3785  0.4607  0.4607  0.4674  0.4674  0.3284  0.3284  0.2961  0.3258
  0.3258  0.4586  0.4586  0.3583  0.4437  0.4032  0.4032

  free energy =  -0.142957069879E+04  energy without entropy=  -0.142953138647E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4204(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0678: real time    0.0955
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.3647: real time    3.3650
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5280: real time    3.5562

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2925256E-03  (-0.4449110E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8116207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.1325  2.1325  2.1664  1.7187  1.7187  1.6076  1.3547  1.3547  0.9915  0.9915
  0.8153  0.8153  0.7619  0.7619  0.7529  0.4800  0.4800  0.6861  0.5395  0.5395
  0.5889  0.5889  0.3835  0.3835  0.4186  0.4186  0.3446  0.3446  0.3011  0.3164
  0.3164  0.4465  0.4465  0.3716  0.3716  0.4441  0.4181  0.4181

  free energy =  -0.142957099131E+04  energy without entropy=  -0.142953143356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4204(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0775
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.2461: real time    2.2464
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3191: real time    2.3511

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.4014059E-05  (-0.6279279E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8116207 magnetization 

  free energy =  -0.142957098730E+04  energy without entropy=  -0.142953171125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5544: real time    0.5546
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.06314-16983.78546-17151.47052  -323.67738  -488.22048  -191.42610
  Hartree  2449.26641  2729.18423  2618.69182  -241.15356  -422.24276  -135.34556
  E(xc)   -3996.08851 -3992.97540 -3993.51168    -1.12573    -1.13540    -4.31216
  Local    2555.49731  1969.67537  2241.35436   562.40012   923.35837   329.76073
  n-local -2682.78743 -2682.78743 -2682.78743     0.00000     0.00000     0.00000
  augment  1409.07856  1409.07856  1409.07856     0.00000     0.00000     0.00000
  Kinetic 10519.01827 10510.53092 10524.10880     1.59565    -4.69060    -1.90988
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.71001   -16.71067   -10.16756    -1.96089     7.06914    -3.23297
  in kB      -6.89759   -11.87056    -7.22261    -1.39293     5.02162    -2.29657
  external pressure =       -8.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      9.94 kB
  Total+kin.    12.909       2.845      14.079       1.676       7.315      -4.619


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.57098730 eV

  energy  without entropy=    -1429.53171125  energy(sigma->0) =    -1429.55789528
 
 d Force =-0.2746986E+00[-0.409E+00,-0.140E+00]  d Energy =-0.2747448E+00 0.462E-04
 d Force = 0.1318608E+01[-0.704E+00, 0.334E+01]  d Ewald  = 0.1318272E+01 0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0770: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.570987  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.172300 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5376: real time    0.7100
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4640.77       4565.67

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3963: real time   15.8073


--------------------------------------- Iteration   4205(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7194: real time    3.7199
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0607: real time    0.0609
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8480: real time    3.8730

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2633381E+00  (-0.4287596E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8247320 magnetization 

  free energy =  -0.142930765319E+04  energy without entropy=  -0.142925722516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4205(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.0778
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5939: real time    3.5943
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7455: real time    3.7687

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6613002E-02  (-0.7433799E-02)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8207516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.1365  2.1365  2.0558  1.7681  1.7681  1.3545  1.3545  1.0735  1.0735  0.8365
  0.8365  0.8059  0.8059  0.7333  0.6201  0.6201  0.4344  0.4344  0.5137  0.5137
  0.2631  0.3029  0.3029  0.3724  0.3724  0.5447  0.4299  0.4299  0.4777  0.4777
  0.3196  0.4464  0.3875  0.3875  0.3938

  free energy =  -0.142931426619E+04  energy without entropy=  -0.142926375959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4205(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0728
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4795: real time    3.4808
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0615: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6178: real time    3.6500

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3305712E-03  (-0.5087451E-03)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8212732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1013  2.1013  2.0881  1.8799  1.7467  1.3406  1.3406  1.1410  1.1410  0.8995
  0.8995  0.9172  0.6707  0.6707  0.6921  0.6921  0.5200  0.5200  0.4505  0.4505
  0.5367  0.5367  0.3534  0.3534  0.2711  0.2711  0.3066  0.3066  0.4436  0.4436
  0.3814  0.3814  0.3701  0.4756  0.4115  0.4499

  free energy =  -0.142931459676E+04  energy without entropy=  -0.142926400898E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4205(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0802
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.3059: real time    2.3065
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3794: real time    2.4139

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.7331473E-05  (-0.6924938E-04)
 number of electron     895.9999743 magnetization 
 augmentation part      199.8212732 magnetization 

  free energy =  -0.142931460409E+04  energy without entropy=  -0.142926401683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.28619-16982.79145-17137.97692  -323.31403  -490.48775  -188.70137
  Hartree  2439.43787  2725.39256  2630.04334  -243.02214  -420.28186  -135.78800
  E(xc)   -3996.32255 -3993.29248 -3993.87812    -1.19012    -1.02623    -4.26030
  Local    2582.37489  1973.29680  2216.96985   564.91439   923.51016   328.15744
  n-local -2683.36415 -2683.36415 -2683.36415     0.00000     0.00000     0.00000
  augment  1409.03871  1409.03871  1409.03871     0.00000     0.00000     0.00000
  Kinetic 10519.69925 10512.17070 10525.22140     0.81127    -5.42832    -2.76382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.05365   -15.18079    -9.57736    -1.80062     6.28600    -3.35604
  in kB      -6.43133   -10.78380    -6.80336    -1.27909     4.46531    -2.38399
  external pressure =       -8.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.61 kB
  Total+kin.    13.157       3.891      14.771       1.722       6.631      -4.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.31460409 eV

  energy  without entropy=    -1429.26401683  energy(sigma->0) =    -1429.29774167
 
 d Force =-0.2562906E+00[-0.391E+00,-0.121E+00]  d Energy =-0.2563832E+00 0.926E-04
 d Force = 0.1736107E+01[-0.276E+00, 0.375E+01]  d Ewald  = 0.1735821E+01 0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.0959


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.314604  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.915917 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5249: real time    0.6097
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4640.48       4565.95

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5303: real time   15.8165


--------------------------------------- Iteration   4206(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8008: real time    3.8011
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9309: real time    3.9594

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2450508E+00  (-0.4127035E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.8346168 magnetization 

  free energy =  -0.142906954594E+04  energy without entropy=  -0.142900876653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4206(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0720
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.5654: real time    3.5658
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6998: real time    3.7292

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.7063953E-02  (-0.8049788E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.8307844 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.1643  2.1643  2.0415  1.8699  1.6445  1.3374  1.3374  1.1581  1.1581  1.1321
  0.9806  0.9806  0.7759  0.7759  0.7896  0.6704  0.4436  0.4436  0.5120  0.5120
  0.5400  0.5400  0.5087  0.5087  0.3645  0.3645  0.3257  0.3257  0.2663  0.2803
  0.4041  0.4041  0.3531  0.4244  0.4244  0.3887  0.4601  0.4507

  free energy =  -0.142907660990E+04  energy without entropy=  -0.142901641115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4206(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0573: real time    0.0781
    SETDIJ:  cpu time    0.0245: real time    0.0260
     EDDAV:  cpu time    3.4930: real time    3.4934
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6432: real time    3.6668

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3333249E-03  (-0.5630960E-03)
 number of electron     895.9999702 magnetization 
 augmentation part      199.8316824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.1809  2.1809  2.0443  1.9548  1.7210  1.4404  1.4404  1.1867  1.1867  1.0239
  1.0239  0.9519  0.7890  0.7890  0.8023  0.6689  0.5828  0.5828  0.4728  0.4728
  0.4117  0.4117  0.3858  0.3858  0.4909  0.4909  0.5323  0.2731  0.2731  0.3258
  0.3258  0.4143  0.4143  0.3618  0.3618  0.3943  0.4509  0.4275  0.4275

  free energy =  -0.142907694322E+04  energy without entropy=  -0.142901668113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4206(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0849
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2505: real time    2.2507
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3140: real time    2.3637

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3339564E-04  (-0.6183961E-04)
 number of electron     895.9999702 magnetization 
 augmentation part      199.8316824 magnetization 

  free energy =  -0.142907697662E+04  energy without entropy=  -0.142901671353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0640: real time    0.0656
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.49094-16982.34351-17124.36843  -322.27315  -492.43949  -185.96845
  Hartree  2429.82527  2721.50457  2640.84201  -244.32619  -417.96049  -136.24472
  E(xc)   -3996.52291 -3993.59762 -3994.25756    -1.27194    -0.89985    -4.18724
  Local    2608.88053  1977.44451  2193.12253   566.17772   922.83523   326.60340
  n-local -2683.86904 -2683.86904 -2683.86904     0.00000     0.00000     0.00000
  augment  1408.99363  1408.99363  1408.99363     0.00000     0.00000     0.00000
  Kinetic 10520.36120 10513.74858 10526.12923     0.09706    -6.08300    -3.61392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.45372   -13.75036    -9.03909    -1.59650     5.45241    -3.41093
  in kB      -6.00517    -9.76768    -6.42099    -1.13409     3.87316    -2.42298
  external pressure =       -7.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.22 kB
  Total+kin.    13.346       4.872      15.440       1.783       5.930      -4.986


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.07697662 eV

  energy  without entropy=    -1429.01671353  energy(sigma->0) =    -1429.05688892
 
 d Force =-0.2373440E+00[-0.373E+00,-0.102E+00]  d Energy =-0.2376275E+00 0.283E-03
 d Force = 0.2148548E+01[ 0.145E+00, 0.415E+01]  d Ewald  = 0.2148326E+01 0.222E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.076977  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.678289 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5354: real time    0.6208
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4641.89       4564.12

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5294: real time   15.8985


--------------------------------------- Iteration   4207(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0707
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8116: real time    3.8119
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9380: real time    3.9718

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2252447E+00  (-0.3987230E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.8437681 magnetization 

  free energy =  -0.142885169853E+04  energy without entropy=  -0.142878234445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4207(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0771
    SETDIJ:  cpu time    0.0258: real time    0.0274
     EDDAV:  cpu time    3.6135: real time    3.6137
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7425: real time    3.7876

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6952027E-02  (-0.7809209E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.8403994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.1312  2.1312  2.0414  1.7015  1.7015  1.5139  1.5139  1.0936  1.0324  1.0324
  0.8849  0.8133  0.8133  0.7619  0.7619  0.5091  0.5091  0.4221  0.4221  0.5799
  0.4982  0.4982  0.4820  0.4820  0.3956  0.3956  0.4747  0.4160  0.4160  0.2698
  0.2908  0.2908  0.3019  0.3594  0.3792  0.3792

  free energy =  -0.142885865056E+04  energy without entropy=  -0.142878899796E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4207(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.0829
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5120: real time    3.5124
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6684: real time    3.6892

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3222072E-03  (-0.5321711E-03)
 number of electron     895.9999657 magnetization 
 augmentation part      199.8402893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.1230  2.1230  2.0441  1.8107  1.8107  1.5007  1.5007  1.0855  1.0724  1.0724
  0.8340  0.8340  0.8089  0.8089  0.7696  0.5495  0.5495  0.4850  0.4850  0.5972
  0.4384  0.4384  0.4765  0.4765  0.3850  0.3850  0.5115  0.2694  0.2694  0.2899
  0.2899  0.4566  0.3983  0.3983  0.3438  0.4073  0.3719

  free energy =  -0.142885897277E+04  energy without entropy=  -0.142878947774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4207(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0623
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2730: real time    2.2732
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3438: real time    2.3631

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.2008514E-05  (-0.6272919E-04)
 number of electron     895.9999657 magnetization 
 augmentation part      199.8402893 magnetization 

  free energy =  -0.142885897076E+04  energy without entropy=  -0.142878941076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5527: real time    0.5529
    STRESS:  cpu time    0.1949: real time    0.1950
    FORCOR:  cpu time    0.0642: real time    1.5161
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.53359-16982.50757-17110.70761  -320.52560  -494.07677  -183.34169
  Hartree  2420.40436  2717.17474  2651.27699  -245.19879  -415.51965  -137.21270
  E(xc)   -3996.69282 -3993.87969 -3994.64422    -1.36432    -0.76741    -4.09421
  Local    2634.88952  1982.56224  2169.61506   566.28572   921.52490   325.75132
  n-local -2684.32207 -2684.32207 -2684.32207     0.00000     0.00000     0.00000
  augment  1408.95423  1408.95423  1408.95423     0.00000     0.00000     0.00000
  Kinetic 10521.03147 10515.24402 10526.82276    -0.56531    -6.61268    -4.46386
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.90038   -12.40558    -8.63634    -1.36829     4.54839    -3.36114
  in kB      -5.61210    -8.81241    -6.13490    -0.97198     3.23099    -2.38762
  external pressure =       -6.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.77 kB
  Total+kin.    13.488       5.796      16.021       1.847       5.203      -5.061


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.85897076 eV

  energy  without entropy=    -1428.78941076  energy(sigma->0) =    -1428.83578409
 
 d Force =-0.2177307E+00[-0.354E+00,-0.818E-01]  d Energy =-0.2180059E+00 0.275E-03
 d Force = 0.2545837E+01[ 0.550E+00, 0.454E+01]  d Ewald  = 0.2545663E+01 0.174E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0966


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.858971  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.460283 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5297: real time    0.6109
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4641.75       4565.81

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6186: real time   17.3546


--------------------------------------- Iteration   4208(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0684
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7495: real time    3.7498
       DOS:  cpu time    0.0019: real time    0.0044
    CHARGE:  cpu time    0.0585: real time    0.0593
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8756: real time    3.9105

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2055956E+00  (-0.4890478E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8520677 magnetization 

  free energy =  -0.142865337714E+04  energy without entropy=  -0.142857368019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4208(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.1026
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6192: real time    3.6197
       DOS:  cpu time    0.0019: real time    0.4609
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0086: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7546: real time    4.2747

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7933849E-02  (-0.8610331E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8489621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.1480  2.1480  2.0135  1.8672  1.8672  1.3755  1.3755  1.3645  1.1008  1.1008
  0.9000  0.9000  0.8252  0.8068  0.8068  0.6173  0.6173  0.5696  0.5696  0.4899
  0.4899  0.5370  0.5370  0.4472  0.4472  0.4865  0.4055  0.4055  0.2835  0.2835
  0.2773  0.4216  0.4216  0.3049  0.3773  0.3773  0.3487  0.4028  0.3811

  free energy =  -0.142866131099E+04  energy without entropy=  -0.142858204800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4208(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1396
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5266: real time    3.5269
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6585: real time    3.7611

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3752448E-03  (-0.5093680E-03)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8493599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.1356  2.1356  2.0539  1.8345  1.6911  1.4065  1.4065  1.1280  0.9834  0.9834
  0.8002  0.8002  0.6440  0.6440  0.6190  0.6190  0.4814  0.4814  0.5610  0.5610
  0.5169  0.5169  0.4107  0.4107  0.2669  0.2837  0.2837  0.4300  0.4154  0.4154
  0.3536  0.3536  0.3295  0.3573  0.3573

  free energy =  -0.142866168624E+04  energy without entropy=  -0.142858231748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4208(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0714
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2397: real time    2.2402
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3149: real time    2.3455

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3131591E-04  (-0.6209502E-04)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8493599 magnetization 

  free energy =  -0.142866171755E+04  energy without entropy=  -0.142858240821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5598: real time    0.5602
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0635: real time    0.0638
    FORHAR:  cpu time    0.0393: real time    0.0394
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.25654-16983.34055-17097.06953  -318.04903  -495.39925  -180.93187
  Hartree  2411.23925  2712.71234  2661.16212  -245.68922  -412.65089  -138.40116
  E(xc)   -3996.81706 -3994.12625 -3995.02355    -1.46877    -0.62583    -3.98606
  Local    2660.18538  1988.37993  2146.75229   565.28041   919.30467   325.35144
  n-local -2684.76253 -2684.76253 -2684.76253     0.00000     0.00000     0.00000
  augment  1408.94182  1408.94182  1408.94182     0.00000     0.00000     0.00000
  Kinetic 10521.72402 10516.71088 10527.38921    -1.16533    -7.02560    -5.29763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.37714   -11.11584    -8.24165    -1.09194     3.60311    -3.26528
  in kB      -5.24041    -7.89623    -5.85452    -0.77567     2.55950    -2.31952
  external pressure =       -6.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     12.30 kB
  Total+kin.    13.601       6.686      16.602       1.930       4.472      -5.093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.66171755 eV

  energy  without entropy=    -1428.58240821  energy(sigma->0) =    -1428.63528111
 
 d Force =-0.1969640E+00[-0.333E+00,-0.612E-01]  d Energy =-0.1972532E+00 0.289E-03
 d Force = 0.2918341E+01[ 0.929E+00, 0.491E+01]  d Ewald  = 0.2918180E+01 0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.661718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.263030 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5247: real time    0.6175
    FEWALD:  cpu time    0.0088: real time    0.0095

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4644.56       4566.09

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5434: real time   16.4248


--------------------------------------- Iteration   4209(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8044: real time    3.8048
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9304: real time    3.9638

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1841521E+00  (-0.6147517E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.8617305 magnetization 

  free energy =  -0.142847753410E+04  energy without entropy=  -0.142838758364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4209(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0739
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5893: real time    3.5896
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7293: real time    3.7589

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9085071E-02  (-0.9800052E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.8560355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1732  2.1732  2.1131  1.7516  1.7516  1.4081  1.4081  1.2210  1.0630  0.9444
  0.9444  0.8150  0.8150  0.4678  0.4678  0.5963  0.5963  0.6367  0.6367  0.5843
  0.5843  0.5854  0.4828  0.4828  0.4262  0.4262  0.4811  0.4254  0.3069  0.3069
  0.3897  0.3503  0.3503  0.2674  0.2976  0.2976  0.3238

  free energy =  -0.142848661917E+04  energy without entropy=  -0.142839693476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4209(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0707
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4950: real time    3.4953
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6367: real time    3.6606

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4143844E-03  (-0.6034149E-03)
 number of electron     895.9999776 magnetization 
 augmentation part      199.8577563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.1754  2.1754  2.1435  1.8016  1.6381  1.4239  1.4239  1.3079  1.1993  0.9425
  0.9425  0.8161  0.8161  0.4758  0.4758  0.6334  0.6334  0.6738  0.6738  0.6427
  0.5646  0.5646  0.4428  0.4428  0.5557  0.2428  0.2428  0.4197  0.4197  0.3382
  0.3382  0.4230  0.4230  0.3162  0.3162  0.3921  0.3528  0.3528

  free energy =  -0.142848703356E+04  energy without entropy=  -0.142839728455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4209(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0678
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3243: real time    2.3245
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3955: real time    2.4200

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2820335E-04  (-0.7393948E-04)
 number of electron     895.9999776 magnetization 
 augmentation part      199.8577563 magnetization 

  free energy =  -0.142848706176E+04  energy without entropy=  -0.142839727162E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.49098-16984.89063-17083.54265  -314.82802  -496.40268  -178.84281
  Hartree  2402.92386  2707.54389  2670.88631  -245.72194  -409.61678  -140.00595
  E(xc)   -3996.90279 -3994.34778 -3995.39790    -1.57801    -0.48276    -3.86530
  Local    2684.04650  1995.62047  2124.26380   563.09777   916.46183   325.68864
  n-local -2685.13881 -2685.13881 -2685.13881     0.00000     0.00000     0.00000
  augment  1408.94498  1408.94498  1408.94498     0.00000     0.00000     0.00000
  Kinetic 10522.34086 10518.12033 10527.74944    -1.74524    -7.28941    -6.10991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.90786    -9.77903    -7.86631    -0.77544     2.67020    -3.13533
  in kB      -4.90705    -6.94661    -5.58790    -0.55084     1.89680    -2.22721
  external pressure =       -5.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     12.82 kB
  Total+kin.    13.672       7.613      17.168       2.027       3.775      -5.089


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.48706176 eV

  energy  without entropy=    -1428.39727162  energy(sigma->0) =    -1428.45713171
 
 d Force =-0.1744739E+00[-0.310E+00,-0.389E-01]  d Energy =-0.1746558E+00 0.182E-03
 d Force = 0.3258111E+01[ 0.127E+01, 0.524E+01]  d Ewald  = 0.3257963E+01 0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0129

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.487062  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.088374 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5243: real time    0.6065
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4644.00       4560.05

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.6216: real time   15.9072


--------------------------------------- Iteration   4210(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0599
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7719: real time    3.7723
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9009: real time    3.9241

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1588269E+00  (-0.5686465E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8691525 magnetization 

  free energy =  -0.142832820664E+04  energy without entropy=  -0.142822807554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4210(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0650
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5598: real time    3.5602
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0637: real time    0.0638
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6940: real time    3.7240

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8277905E-02  (-0.8985505E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8633789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.1223  2.1223  2.0887  1.7938  1.7644  1.4184  1.2711  1.2711  1.0678  1.0678
  0.7234  0.7234  0.6255  0.6255  0.6948  0.6948  0.7071  0.4850  0.4850  0.6395
  0.5290  0.4576  0.4576  0.2378  0.4042  0.4042  0.3105  0.3105  0.3256  0.3256
  0.3568  0.3568  0.3935  0.3935  0.4269

  free energy =  -0.142833648455E+04  energy without entropy=  -0.142823656488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4210(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0801
    SETDIJ:  cpu time    0.0300: real time    0.0301
     EDDAV:  cpu time    3.5058: real time    3.5061
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6548: real time    3.6863

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4324852E-03  (-0.5444642E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8642880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.0971  2.0971  2.0168  2.0168  1.7113  1.6342  1.3325  1.3325  1.0883  1.0883
  0.7710  0.7710  0.7894  0.6176  0.6176  0.6896  0.6896  0.4461  0.4461  0.5945
  0.2371  0.4594  0.4594  0.4384  0.4384  0.5224  0.3167  0.3167  0.3076  0.3076
  0.3499  0.3499  0.3855  0.3855  0.4273  0.4273

  free energy =  -0.142833691703E+04  energy without entropy=  -0.142823680295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4210(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0629
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2913: real time    2.2915
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3544: real time    2.3811

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1983740E-04  (-0.7435019E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.8642880 magnetization 

  free energy =  -0.142833693687E+04  energy without entropy=  -0.142823695565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5667: real time    0.5669
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17382.05862-16987.19727-17070.22699  -310.85506  -497.08284  -177.16799
  Hartree  2395.23922  2702.10498  2679.87390  -245.29045  -406.48671  -142.14036
  E(xc)   -3996.95482 -3994.54187 -3995.76706    -1.69358    -0.34254    -3.72953
  Local    2706.42922  2003.80893  2102.75550   559.71167   913.08065   326.98747
  n-local -2685.51617 -2685.51617 -2685.51617     0.00000     0.00000     0.00000
  augment  1408.95287  1408.95287  1408.95287     0.00000     0.00000     0.00000
  Kinetic 10522.88482 10519.46367 10527.96963    -2.28367    -7.42260    -6.90399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.65494    -8.55633    -7.58979    -0.41110     1.74596    -2.95440
  in kB      -4.72739    -6.07806    -5.39147    -0.29203     1.24025    -2.09868
  external pressure =       -5.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     13.24 kB
  Total+kin.    13.592       8.464      17.659       2.143       3.109      -5.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.33693687 eV

  energy  without entropy=    -1428.23695565  energy(sigma->0) =    -1428.30360980
 
 d Force =-0.1497903E+00[-0.285E+00,-0.146E-01]  d Energy =-0.1501249E+00 0.335E-03
 d Force = 0.3558757E+01[ 0.158E+01, 0.554E+01]  d Ewald  = 0.3558621E+01 0.136E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1126


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.336937  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.938249 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5279: real time    0.5895
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4640.91       4564.41

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.5441: real time   15.8150


--------------------------------------- Iteration   4211(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0790
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7811: real time    3.7817
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9084: real time    3.9507

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1304535E+00  (-0.4685034E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.8755123 magnetization 

  free energy =  -0.142820646352E+04  energy without entropy=  -0.142809686550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4211(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0719
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5963: real time    3.5966
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7348: real time    3.7618

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.6985365E-02  (-0.7729250E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.8710418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.1626  2.0725  2.0725  1.9933  1.7026  1.7026  1.3511  1.3511  1.1746  1.1746
  0.9183  0.9183  0.8152  0.6301  0.6301  0.7301  0.7301  0.5108  0.5108  0.5875
  0.5875  0.5462  0.4128  0.4128  0.4623  0.4623  0.2360  0.4666  0.4249  0.4249
  0.2856  0.2856  0.3218  0.3218  0.3800  0.3642  0.3461  0.3461

  free energy =  -0.142821344888E+04  energy without entropy=  -0.142810415255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4211(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0651
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4624: real time    3.4627
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6007: real time    3.6227

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3114208E-03  (-0.4901841E-03)
 number of electron     896.0000098 magnetization 
 augmentation part      199.8702336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  2.1570  2.0526  2.0526  2.0235  1.7709  1.7709  1.3859  1.3859  1.2369  1.2369
  0.9328  0.9328  0.8156  0.6145  0.6145  0.7114  0.7114  0.7346  0.7346  0.5032
  0.5032  0.3922  0.3922  0.4750  0.4750  0.5188  0.4121  0.4121  0.2696  0.2696
  0.2493  0.4629  0.4629  0.4027  0.3687  0.3687  0.3171  0.3171  0.3394

  free energy =  -0.142821376030E+04  energy without entropy=  -0.142810438732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4211(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0633
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2095: real time    2.2097
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2732: real time    2.3005

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2752518E-04  (-0.6550720E-04)
 number of electron     896.0000098 magnetization 
 augmentation part      199.8702336 magnetization 

  free energy =  -0.142821378783E+04  energy without entropy=  -0.142810455280E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0384: real time    0.0384
    FORNL :  cpu time    0.5515: real time    0.5517
    STRESS:  cpu time    0.1972: real time    0.1973
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.77584-16990.28938-17057.23342  -306.13307  -497.43578  -175.98638
  Hartree  2388.38086  2696.21422  2688.52039  -244.37956  -403.24538  -144.69767
  E(xc)   -3996.98064 -3994.72097 -3996.12993    -1.80663    -0.20553    -3.58526
  Local    2727.03381  2013.15992  2081.94027   555.11366   909.15628   329.18899
  n-local -2685.87183 -2685.87183 -2685.87183     0.00000     0.00000     0.00000
  augment  1408.94488  1408.94488  1408.94488     0.00000     0.00000     0.00000
  Kinetic 10523.32224 10520.76110 10528.02713    -2.81050    -7.46519    -7.65894
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.57800    -7.43355    -7.43400    -0.01610     0.80439    -2.73926
  in kB      -4.67274    -5.28048    -5.28080    -0.01144     0.57140    -1.94585
  external pressure =       -5.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     13.57 kB
  Total+kin.    13.393       9.247      18.056       2.267       2.456      -4.939


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.21378783 eV

  energy  without entropy=    -1428.10455280  energy(sigma->0) =    -1428.17737615
 
 d Force =-0.1227481E+00[-0.257E+00, 0.120E-01]  d Energy =-0.1231490E+00 0.401E-03
 d Force = 0.3815853E+01[ 0.184E+01, 0.579E+01]  d Ewald  = 0.3815703E+01 0.150E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.213788  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.815100 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5294: real time    0.5824
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4642.73       4565.81

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.4482: real time   15.7013


--------------------------------------- Iteration   4212(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.7795: real time    3.7800
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9105: real time    3.9374

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1003626E+00  (-0.4301301E-02)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8791597 magnetization 

  free energy =  -0.142811339772E+04  energy without entropy=  -0.142799645895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4212(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0774
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6125: real time    3.6128
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.7852

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.6314648E-02  (-0.7135620E-02)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8757485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.1671  2.1671  2.1561  1.7916  1.7916  1.4398  1.4398  1.2458  1.2458  0.9184
  0.9184  0.8493  0.8493  0.6481  0.6481  0.4854  0.4854  0.4969  0.4969  0.2548
  0.2548  0.4230  0.4230  0.5121  0.5121  0.3101  0.3101  0.3479  0.3479  0.4068
  0.4068  0.5300  0.5092  0.3974  0.4525  0.4525

  free energy =  -0.142811971237E+04  energy without entropy=  -0.142800300345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4212(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0838
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4734: real time    3.4738
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6057: real time    3.6548

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2681622E-03  (-0.4804161E-03)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8760732 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.1812  2.1812  2.1067  1.8340  1.8340  1.5227  1.5227  1.2027  1.2027  0.9906
  0.9906  0.7442  0.7442  0.7567  0.7567  0.5772  0.5772  0.4820  0.4820  0.4179
  0.4179  0.5177  0.5177  0.2650  0.3135  0.3135  0.3033  0.3033  0.3045  0.3839
  0.3839  0.5123  0.5123  0.4035  0.4391  0.4391  0.4557

  free energy =  -0.142811998053E+04  energy without entropy=  -0.142800334977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4212(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0752
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.1786: real time    2.1788
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2415: real time    2.2809

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2543784E-04  (-0.5866149E-04)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8760732 magnetization 

  free energy =  -0.142812000597E+04  energy without entropy=  -0.142800347420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17408.45416-16994.18869-17044.67960  -300.67857  -497.45947  -175.35986
  Hartree  2382.26365  2690.08908  2696.40073  -243.15388  -399.87866  -147.77224
  E(xc)   -3996.97389 -3994.87239 -3996.47049    -1.91720    -0.08058    -3.43448
  Local    2745.73388  2023.50453  2062.41349   549.49948   904.69833   332.45344
  n-local -2686.20761 -2686.20761 -2686.20761     0.00000     0.00000     0.00000
  augment  1408.94139  1408.94139  1408.94139     0.00000     0.00000     0.00000
  Kinetic 10523.65770 10522.01402 10527.95288    -3.31424    -7.39511    -8.37075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.67051    -6.35116    -7.28069     0.43559    -0.11549    -2.48390
  in kB      -4.73845    -4.51160    -5.17190     0.30942    -0.08204    -1.76446
  external pressure =       -4.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     13.84 kB
  Total+kin.    13.085      10.005      18.439       2.419       1.839      -4.798


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.12000597 eV

  energy  without entropy=    -1428.00347420  energy(sigma->0) =    -1428.08116204
 
 d Force =-0.9365169E-01[-0.228E+00, 0.409E-01]  d Energy =-0.9378186E-01 0.130E-03
 d Force = 0.4024020E+01[ 0.205E+01, 0.600E+01]  d Ewald  = 0.4023842E+01 0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.120006  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.721319 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5302: real time    0.5820
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4641.61       4567.22

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4533: real time   15.7525


--------------------------------------- Iteration   4213(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0688
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7306: real time    3.7309
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8604: real time    3.8896

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6836175E-01  (-0.4282661E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8876685 magnetization 

  free energy =  -0.142805161877E+04  energy without entropy=  -0.142793050952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4213(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0872
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5871: real time    3.5875
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7321: real time    3.7691

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6031439E-02  (-0.6815104E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8794199 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8146
  2.2038  2.1831  2.1831  1.9877  1.6932  1.6932  1.3699  1.3699  1.1947  1.1947
  0.8655  0.8655  0.9714  0.6336  0.6336  0.7786  0.7786  0.5283  0.5283  0.4437
  0.4437  0.5588  0.5588  0.4061  0.4061  0.4879  0.4879  0.4752  0.4752  0.4222
  0.4222  0.3454  0.3454  0.3989  0.2601  0.2601  0.3024  0.3024  0.3105

  free energy =  -0.142805765021E+04  energy without entropy=  -0.142793655090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4213(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0755
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4606: real time    3.4610
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6032: real time    3.6315

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2861831E-03  (-0.4816952E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8820757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.1711  2.1711  2.1689  1.9775  1.6724  1.1047  1.1047  1.1457  1.1457  0.9735
  0.9735  0.5752  0.5752  0.8463  0.7414  0.7414  0.5143  0.5143  0.4002  0.4002
  0.3170  0.3170  0.2669  0.2930  0.2930  0.3128  0.3531  0.3531  0.5346  0.5346
  0.4981  0.4646  0.4646  0.3915  0.4291

  free energy =  -0.142805793640E+04  energy without entropy=  -0.142793689503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4213(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0723
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2932: real time    2.2934
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3691: real time    2.3940

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1306080E-04  (-0.6949502E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8820757 magnetization 

  free energy =  -0.142805794946E+04  energy without entropy=  -0.142793713255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.90846-16998.90688-17032.68797  -294.52137  -497.15567  -175.33215
  Hartree  2377.05379  2683.51590  2703.47643  -241.18942  -396.57184  -151.35622
  E(xc)   -3996.94062 -3994.99555 -3996.77925    -2.02269     0.03153    -3.27291
  Local    2762.13117  2034.97132  2044.26199   542.42490   899.96854   336.77248
  n-local -2686.57518 -2686.57518 -2686.57518     0.00000     0.00000     0.00000
  augment  1408.93443  1408.93443  1408.93443     0.00000     0.00000     0.00000
  Kinetic 10523.94933 10523.27520 10527.76058    -3.78552    -7.25342    -9.03743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.98702    -5.41225    -7.24045     0.90590    -0.98086    -2.22624
  in kB      -4.96329    -3.84464    -5.14332     0.64352    -0.69676    -1.58143
  external pressure =       -4.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     14.01 kB
  Total+kin.    12.632      10.663      18.726       2.572       1.278      -4.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.05794946 eV

  energy  without entropy=    -1427.93713255  energy(sigma->0) =    -1428.01767715
 
 d Force =-0.6200029E-01[-0.196E+00, 0.717E-01]  d Energy =-0.6205651E-01 0.562E-04
 d Force = 0.4181592E+01[ 0.221E+01, 0.616E+01]  d Ewald  = 0.4181366E+01 0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1229


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.057949  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.659262 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5382: real time    0.6755
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4644.14       4569.33

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5249: real time   15.9038


--------------------------------------- Iteration   4214(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0760
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8677: real time    3.8681
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9984: real time    4.0499

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3503064E-01  (-0.4986332E-02)
 number of electron     896.0000156 magnetization 
 augmentation part      199.8898090 magnetization 

  free energy =  -0.142802290575E+04  energy without entropy=  -0.142790083203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4214(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0998
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6422: real time    3.6426
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.7869: real time    3.8247

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.6827412E-02  (-0.7562800E-02)
 number of electron     896.0000156 magnetization 
 augmentation part      199.8849767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1947  2.1321  2.1321  1.9813  1.6658  1.3149  1.3149  1.1185  1.1185  0.9845
  0.9845  0.5838  0.5838  0.8685  0.7548  0.7548  0.4869  0.4869  0.6318  0.6318
  0.4187  0.4187  0.3099  0.3099  0.4793  0.4793  0.5104  0.5104  0.2885  0.2885
  0.2972  0.2972  0.3480  0.3480  0.3949  0.4256  0.4256

  free energy =  -0.142802973316E+04  energy without entropy=  -0.142790745903E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4214(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0814
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4635: real time    3.4638
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6081: real time    3.6402

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3592403E-03  (-0.4520191E-03)
 number of electron     896.0000156 magnetization 
 augmentation part      199.8862643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2041  2.1357  2.1357  1.9981  1.6740  1.4159  1.4159  1.1656  1.1656  1.0164
  0.9384  0.9384  0.8813  0.5773  0.5773  0.7336  0.7336  0.4880  0.4880  0.2946
  0.2946  0.4245  0.4245  0.5813  0.5426  0.5426  0.3453  0.3453  0.2889  0.2889
  0.2941  0.4450  0.4450  0.3791  0.3791  0.4341  0.4341  0.4195

  free energy =  -0.142803009241E+04  energy without entropy=  -0.142790783046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4214(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0768
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1683: real time    2.1685
       DOS:  cpu time    0.0018: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    2.2343: real time    2.2760

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3585698E-04  (-0.5230736E-04)
 number of electron     896.0000156 magnetization 
 augmentation part      199.8862643 magnetization 

  free energy =  -0.142803012826E+04  energy without entropy=  -0.142790783827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0645: real time    0.0662
    FORHAR:  cpu time    0.0410: real time    0.0424
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0038
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17429.96265-17004.44831-17021.37903  -287.70351  -496.53452  -175.92815
  Hartree  2372.63635  2676.97706  2709.84146  -238.70161  -393.49688  -155.25814
  E(xc)   -3996.88950 -3995.09885 -3997.05666    -2.11947     0.12652    -3.10415
  Local    2776.25126  2047.16597  2027.56431   534.16039   895.16875   341.97348
  n-local -2686.99739 -2686.99739 -2686.99739     0.00000     0.00000     0.00000
  augment  1408.92699  1408.92699  1408.92699     0.00000     0.00000     0.00000
  Kinetic 10524.18501 10524.47435 10527.42361    -4.21872    -7.06697    -9.62636
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.48141    -4.63166    -7.30818     1.41709    -1.80310    -1.94332
  in kB      -5.31448    -3.29014    -5.19143     1.00664    -1.28085    -1.38045
  external pressure =       -4.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     14.07 kB
  Total+kin.    12.070      11.212      18.918       2.746       0.760      -4.437


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.03012826 eV

  energy  without entropy=    -1427.90783827  energy(sigma->0) =    -1427.98936493
 
 d Force =-0.2761213E-01[-0.161E+00, 0.106E+00]  d Energy =-0.2782120E-01 0.209E-03
 d Force = 0.4286892E+01[ 0.231E+01, 0.626E+01]  d Ewald  = 0.4286650E+01 0.242E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1443


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.030128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.631441 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5458: real time    0.6399
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4641.47       4566.52

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5937: real time   15.9934


--------------------------------------- Iteration   4215(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0657
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7592: real time    3.7595
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8896: real time    3.9164

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8149104E-03  (-0.5331001E-02)
 number of electron     896.0000169 magnetization 
 augmentation part      199.8941111 magnetization 

  free energy =  -0.142803090732E+04  energy without entropy=  -0.142790992727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4215(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0791
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6188: real time    3.6191
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.7952

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6950671E-02  (-0.7684107E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8890053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.3397  2.1462  1.9576  1.9576  1.5144  1.5144  1.3986  1.3986  0.9844  0.9844
  0.7969  0.6874  0.6874  0.7427  0.5112  0.5112  0.5382  0.5382  0.5094  0.5094
  0.5718  0.2938  0.2938  0.4004  0.4004  0.2580  0.5035  0.5035  0.2829  0.3067
  0.4541  0.4541  0.3640  0.3640  0.3864

  free energy =  -0.142803785799E+04  energy without entropy=  -0.142791697705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4215(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0889
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5265: real time    3.5268
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6553: real time    3.7080

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3134941E-03  (-0.4893743E-03)
 number of electron     896.0000169 magnetization 
 augmentation part      199.8901354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.3490  2.1368  1.9260  1.7979  1.7979  1.5818  1.3260  1.3260  1.0015  1.0015
  0.8259  0.7513  0.6833  0.6833  0.5019  0.5019  0.5397  0.5397  0.5749  0.5749
  0.3043  0.3043  0.5215  0.5215  0.4782  0.4782  0.2400  0.3922  0.3922  0.2838
  0.4704  0.3195  0.3867  0.3867  0.3821  0.3567

  free energy =  -0.142803817148E+04  energy without entropy=  -0.142791738386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4215(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0689
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.1875: real time    2.1877
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2616: real time    2.2850

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1685842E-04  (-0.5794502E-04)
 number of electron     896.0000169 magnetization 
 augmentation part      199.8901354 magnetization 

  free energy =  -0.142803818834E+04  energy without entropy=  -0.142791741919E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17438.45559-17010.80522-17010.86978  -280.27983  -495.61485  -177.15144
  Hartree  2369.19943  2670.16648  2715.74126  -235.75246  -390.53121  -159.72640
  E(xc)   -3996.82223 -3995.17760 -3997.29280    -2.20838     0.19778    -2.92840
  Local    2787.77502  2060.36235  2012.15986   524.78582   890.23821   348.34598
  n-local -2687.46595 -2687.46595 -2687.46595     0.00000     0.00000     0.00000
  augment  1408.91559  1408.91559  1408.91559     0.00000     0.00000     0.00000
  Kinetic 10524.38151 10525.61801 10526.97487    -4.58988    -6.86348   -10.14041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.10368    -4.01782    -7.46841     1.95527    -2.57355    -1.60067
  in kB      -5.75652    -2.85409    -5.30525     1.38894    -1.82814    -1.13705
  external pressure =       -4.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     14.04 kB
  Total+kin.    11.438      11.644      19.024       2.935       0.284      -4.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.03818834 eV

  energy  without entropy=    -1427.91741919  energy(sigma->0) =    -1427.99793196
 
 d Force = 0.8405005E-02[-0.125E+00, 0.142E+00]  d Energy = 0.8060077E-02 0.345E-03
 d Force = 0.4340785E+01[ 0.237E+01, 0.631E+01]  d Ewald  = 0.4340513E+01 0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.038188  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.639501 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5371: real time    0.8279
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4641.05       4568.20

    ORTHCH:  cpu time    0.2510: real time    0.2511
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.5342: real time   16.0433


--------------------------------------- Iteration   4216(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0862
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7253: real time    3.7258
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8592: real time    3.9048

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3705096E-01  (-0.5829749E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.8965477 magnetization 

  free energy =  -0.142807522244E+04  energy without entropy=  -0.142795818635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4216(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0703
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5828: real time    3.5832
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0594: real time    0.0600
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7146: real time    3.7493

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7361810E-02  (-0.8119386E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.8960549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.3284  2.1326  1.8869  1.8869  1.8197  1.5068  1.5068  1.4056  1.1662  1.0172
  0.7751  0.7751  0.6153  0.6153  0.8245  0.7988  0.6644  0.6644  0.4591  0.4591
  0.1823  0.4902  0.4902  0.3034  0.3034  0.3890  0.3890  0.4646  0.4646  0.4702
  0.4702  0.2948  0.3060  0.3672  0.3672  0.3453  0.4366  0.4005

  free energy =  -0.142808258425E+04  energy without entropy=  -0.142796549666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4216(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0762
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4592: real time    3.4596
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6022: real time    3.6324

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3473458E-03  (-0.4898491E-03)
 number of electron     896.0000209 magnetization 
 augmentation part      199.8938252 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.3005  2.0862  2.0393  1.9744  1.7369  1.5362  1.5362  1.3185  1.3185  0.8509
  0.8509  0.9101  0.8228  0.7381  0.7381  0.6115  0.6115  0.4957  0.4957  0.6519
  0.1837  0.5219  0.5219  0.5340  0.5340  0.3826  0.3826  0.4039  0.4039  0.2855
  0.2855  0.4490  0.4490  0.3087  0.3087  0.3649  0.3649  0.3453  0.4059

  free energy =  -0.142808293159E+04  energy without entropy=  -0.142796596111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4216(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.2094: real time    2.2096
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2821: real time    2.3047

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3959315E-04  (-0.5675047E-04)
 number of electron     896.0000209 magnetization 
 augmentation part      199.8938252 magnetization 

  free energy =  -0.142808297119E+04  energy without entropy=  -0.142796596588E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5544: real time    0.5569
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17445.24824-17017.95949-17001.26630  -272.31712  -494.42549  -178.98604
  Hartree  2366.70123  2663.36732  2720.61130  -232.30071  -387.77172  -164.56564
  E(xc)   -3996.73795 -3995.22377 -3997.47686    -2.28713     0.24662    -2.74746
  Local    2796.59327  2074.27547  1998.71189   514.31110   885.38520   355.60528
  n-local -2688.00540 -2688.00540 -2688.00540     0.00000     0.00000     0.00000
  augment  1408.91176  1408.91176  1408.91176     0.00000     0.00000     0.00000
  Kinetic 10524.57315 10526.68153 10526.43225    -4.87868    -6.66776   -10.54770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.84365    -3.58406    -7.71283     2.52747    -3.23315    -1.24155
  in kB      -6.28216    -2.54597    -5.47887     1.79541    -2.29670    -0.88195
  external pressure =       -4.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     13.91 kB
  Total+kin.    10.745      11.950      19.046       3.146      -0.113      -3.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.08297119 eV

  energy  without entropy=    -1427.96596588  energy(sigma->0) =    -1428.04396942
 
 d Force = 0.4495226E-01[-0.888E-01, 0.179E+00]  d Energy = 0.4478285E-01 0.169E-03
 d Force = 0.4343700E+01[ 0.237E+01, 0.632E+01]  d Ewald  = 0.4343403E+01 0.297E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1086


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.082971  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.684284 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5371: real time    0.6640
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36838.83 KBytes
  max/ min on nodes  :       4639.50       4565.95

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4088: real time   15.7977


--------------------------------------- Iteration   4217(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0911
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6878: real time    3.6881
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8191: real time    3.8702

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.7424239E-01  (-0.5534567E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.9022830 magnetization 

  free energy =  -0.142815717398E+04  energy without entropy=  -0.142804535885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4217(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0689
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6172: real time    3.6182
       DOS:  cpu time    0.0020: real time    0.0065
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0069: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7520: real time    3.7849

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6921447E-02  (-0.7704306E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.8993565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2982  2.1903  1.7840  1.7282  1.7282  1.4950  1.4950  1.2757  1.2757  0.9486
  0.9486  0.8596  0.8596  0.5877  0.5877  0.6758  0.6758  0.4687  0.4687  0.5757
  0.5757  0.2175  0.2175  0.3918  0.3918  0.3650  0.3650  0.4184  0.4184  0.4365
  0.4062  0.2967  0.3315  0.3315  0.3238  0.3740

  free energy =  -0.142816409543E+04  energy without entropy=  -0.142805236244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4217(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0787
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3967: real time    3.3971
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0609
    MIXING:  cpu time    0.0073: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.5295: real time    3.5750

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3691800E-03  (-0.4697390E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.8978048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.3320  2.2098  1.7794  1.7414  1.7414  1.5351  1.5351  1.2292  1.2292  1.1347
  0.8657  0.8657  0.8912  0.7696  0.7696  0.6082  0.6082  0.4559  0.4559  0.1680
  0.5101  0.5101  0.5359  0.3919  0.3919  0.2593  0.2593  0.3662  0.3662  0.3182
  0.3182  0.4194  0.4194  0.4396  0.3480  0.4125  0.3868

  free energy =  -0.142816446461E+04  energy without entropy=  -0.142805290529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4217(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0845
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1183: real time    2.1185
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1820: real time    2.2297

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1860420E-04  (-0.5730206E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.8978048 magnetization 

  free energy =  -0.142816448321E+04  energy without entropy=  -0.142805285680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5547: real time    0.5550
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0633: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0122
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17450.22778-17025.88109-16992.66201  -263.89157  -493.00539  -181.39830
  Hartree  2365.42893  2656.16906  2724.90497  -228.40411  -385.45544  -169.72395
  E(xc)   -3996.64475 -3995.24200 -3997.61392    -2.35482     0.26776    -2.56349
  Local    2802.33424  2089.26512  1986.78608   502.84662   880.90108   363.66932
  n-local -2688.57947 -2688.57947 -2688.57947     0.00000     0.00000     0.00000
  augment  1408.89816  1408.89816  1408.89816     0.00000     0.00000     0.00000
  Kinetic 10524.72058 10527.60076 10525.78479    -5.06558    -6.49576   -10.82796
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.70157    -3.40093    -8.11289     3.13054    -3.78775    -0.84438
  in kB      -6.89159    -2.41588    -5.76306     2.22381    -2.69066    -0.59981
  external pressure =       -5.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     13.67 kB
  Total+kin.     9.991      12.081      18.931       3.383      -0.443      -3.550


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.16448321 eV

  energy  without entropy=    -1428.05285680  energy(sigma->0) =    -1428.12727441
 
 d Force = 0.8156748E-01[-0.524E-01, 0.216E+00]  d Energy = 0.8151203E-01 0.555E-04
 d Force = 0.4297110E+01[ 0.232E+01, 0.627E+01]  d Ewald  = 0.4296804E+01 0.306E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0172

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.164483  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.765796 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5474: real time    0.6982
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4637.25       4569.47

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2524: real time   15.6752


--------------------------------------- Iteration   4218(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0725
    SETDIJ:  cpu time    0.0241: real time    0.0241
     EDDAV:  cpu time    3.7196: real time    3.7200
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8514: real time    3.8824

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1094904E+00  (-0.5438661E-02)
 number of electron     896.0000228 magnetization 
 augmentation part      199.9018009 magnetization 

  free energy =  -0.142827395505E+04  energy without entropy=  -0.142816842793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4218(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0886
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6036: real time    3.6040
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7362: real time    3.7896

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7571325E-02  (-0.8305172E-02)
 number of electron     896.0000228 magnetization 
 augmentation part      199.8992269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.3202  2.2147  1.8356  1.7052  1.7052  1.5597  1.5597  1.3150  1.3150  1.1362
  1.1362  0.9368  0.7975  0.7975  0.7559  0.6172  0.6172  0.4669  0.4669  0.1656
  0.5483  0.5483  0.5480  0.2436  0.4118  0.4118  0.2733  0.3151  0.3151  0.3906
  0.3906  0.4779  0.4344  0.4344  0.3444  0.3444  0.4101  0.4101  0.3820

  free energy =  -0.142828152637E+04  energy without entropy=  -0.142817580244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4218(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0762
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4507: real time    3.4511
       DOS:  cpu time    0.0023: real time    0.0034
    CHARGE:  cpu time    0.0573: real time    0.0629
    MIXING:  cpu time    0.0076: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5802: real time    3.6307

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3726358E-03  (-0.4819174E-03)
 number of electron     896.0000228 magnetization 
 augmentation part      199.8992883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.3084  2.0417  1.7334  1.7334  1.6271  1.4648  1.4648  1.4873  0.9396  0.9396
  0.8454  0.8204  0.8204  0.6537  0.6537  0.5395  0.5395  0.6443  0.1652  0.5083
  0.5083  0.2646  0.2646  0.4497  0.4497  0.3323  0.3323  0.3894  0.3894  0.4283
  0.3755  0.3755  0.3581  0.3581  0.3971

  free energy =  -0.142828189901E+04  energy without entropy=  -0.142817630344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4218(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0697: real time    0.1089
    SETDIJ:  cpu time    0.0240: real time    0.0250
     EDDAV:  cpu time    2.2170: real time    2.2173
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3128: real time    2.3498

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4393660E-04  (-0.5625081E-04)
 number of electron     896.0000228 magnetization 
 augmentation part      199.8992883 magnetization 

  free energy =  -0.142828194294E+04  energy without entropy=  -0.142817635095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0635: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17453.31382-17034.52515-16985.13270  -255.08676  -491.40400  -184.33610
  Hartree  2364.89716  2649.15581  2728.48740  -224.05748  -383.42996  -175.04531
  E(xc)   -3996.54477 -3995.23112 -3997.70024    -2.41068     0.25951    -2.38007
  Local    2805.37590  2104.67300  1976.59601   490.46826   876.69871   372.29686
  n-local -2689.13890 -2689.13890 -2689.13890     0.00000     0.00000     0.00000
  augment  1408.87511  1408.87511  1408.87511     0.00000     0.00000     0.00000
  Kinetic 10524.80835 10528.35387 10525.07572    -5.14183    -6.36396   -10.94910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.67245    -3.46887    -8.56909     3.77151    -4.23969    -0.41373
  in kB      -7.58126    -2.46414    -6.08712     2.67912    -3.01170    -0.29389
  external pressure =       -5.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     13.32 kB
  Total+kin.     9.182      12.038      18.747       3.656      -0.714      -3.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.28194294 eV

  energy  without entropy=    -1428.17635095  energy(sigma->0) =    -1428.24674561
 
 d Force = 0.1174842E+00[-0.174E-01, 0.252E+00]  d Energy = 0.1174597E+00 0.244E-04
 d Force = 0.4201157E+01[ 0.223E+01, 0.618E+01]  d Ewald  = 0.4200852E+01 0.305E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.281943  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1388.883256 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5432: real time    0.7004
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4635.70       4572.70

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.4505: real time   15.8559


--------------------------------------- Iteration   4219(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0998
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7400: real time    3.7404
       DOS:  cpu time    0.0019: real time    0.0041
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8703: real time    3.9328

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1440471E+00  (-0.5052220E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.9023325 magnetization 

  free energy =  -0.142842594608E+04  energy without entropy=  -0.142832669957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4219(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0734
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6132: real time    3.6135
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.7440: real time    3.7824

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.7809041E-02  (-0.8528769E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8986117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.3334  2.0676  1.7348  1.7348  1.7494  1.4455  1.4455  1.4569  1.0816  1.0816
  0.9295  0.9295  0.8440  0.7562  0.7562  0.7163  0.5274  0.5274  0.1727  0.3107
  0.3107  0.4577  0.4577  0.3996  0.3996  0.4765  0.4765  0.2748  0.2748  0.4739
  0.4739  0.4035  0.4035  0.3360  0.3980  0.3608  0.3608

  free energy =  -0.142843375512E+04  energy without entropy=  -0.142833460324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4219(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0895
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4623: real time    3.4627
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5942: real time    3.6459

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3847202E-03  (-0.4721504E-03)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8997628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.3485  2.0680  1.7423  1.7423  1.7356  1.4432  1.4432  1.4671  1.1484  1.1484
  0.9477  0.9477  0.8363  0.7668  0.7668  0.7127  0.5100  0.5100  0.5788  0.5788
  0.1683  0.4526  0.4526  0.3065  0.3065  0.2708  0.2708  0.4038  0.4038  0.4305
  0.4305  0.4798  0.3373  0.3720  0.3720  0.4142  0.3890  0.3890

  free energy =  -0.142843413984E+04  energy without entropy=  -0.142833502001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4219(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0833
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1667: real time    2.1669
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2369: real time    2.2776

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3326044E-04  (-0.5247042E-04)
 number of electron     896.0000168 magnetization 
 augmentation part      199.8997628 magnetization 

  free energy =  -0.142843417310E+04  energy without entropy=  -0.142833506195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0624: real time    0.0624
    FORLOC:  cpu time    0.0360: real time    0.0361
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17454.46164-17043.83176-16978.73445  -245.98930  -489.67892  -187.73186
  Hartree  2365.46315  2641.93294  2731.22013  -219.12698  -381.94598  -180.50697
  E(xc)   -3996.42644 -3995.18316 -3997.73060    -2.45417     0.22232    -2.19588
  Local    2805.35955  2120.83480  1968.25199   477.05320   873.12724   381.41226
  n-local -2689.68300 -2689.68300 -2689.68300     0.00000     0.00000     0.00000
  augment  1408.85321  1408.85321  1408.85321     0.00000     0.00000     0.00000
  Kinetic 10524.80909 10528.90286 10524.33236    -5.09559    -6.27228   -10.92485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.71756    -3.80558    -9.12183     4.38716    -4.54762     0.05269
  in kB      -8.32366    -2.70333    -6.47977     3.11646    -3.23044     0.03743
  external pressure =       -5.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     12.87 kB
  Total+kin.     8.345      11.810      18.463       3.924      -0.901      -2.756


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.43417310 eV

  energy  without entropy=    -1428.33506195  energy(sigma->0) =    -1428.40113605
 
 d Force = 0.1522116E+00[ 0.168E-01, 0.288E+00]  d Energy = 0.1522302E+00-0.186E-04
 d Force = 0.4056406E+01[ 0.208E+01, 0.603E+01]  d Ewald  = 0.4056123E+01 0.283E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1388


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.434173  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.035486 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5288: real time    0.6432
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36835.59 KBytes
  max/ min on nodes  :       4637.95       4573.12

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4076: real time   15.8869


--------------------------------------- Iteration   4220(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1202
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7419: real time    3.7433
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8697: real time    3.9529

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1767623E+00  (-0.5712535E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9015955 magnetization 

  free energy =  -0.142861090217E+04  energy without entropy=  -0.142851866832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4220(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0678
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6138: real time    3.6141
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7432: real time    3.7758

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8236612E-02  (-0.8928582E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9003903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.2840  1.9188  1.9188  1.6941  1.6941  1.3499  1.3499  1.2302  1.2302  0.9926
  0.9926  0.7793  0.7793  0.6558  0.6558  0.6367  0.6367  0.5855  0.5262  0.5262
  0.2432  0.2432  0.4328  0.4328  0.3788  0.3788  0.2838  0.3639  0.3639  0.4366
  0.4135  0.4135  0.3460  0.3460  0.3357

  free energy =  -0.142861913878E+04  energy without entropy=  -0.142852690115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4220(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0706
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3950: real time    3.3953
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0579: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5351: real time    3.5621

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3965056E-03  (-0.4989403E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9014379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.2840  1.9464  1.9464  1.8474  1.6486  1.4000  1.4000  1.2524  1.0635  0.9882
  0.9882  0.8193  0.8193  0.6696  0.6696  0.6935  0.6935  0.5226  0.5226  0.5819
  0.5819  0.2457  0.2457  0.4290  0.4290  0.3826  0.3826  0.2749  0.4346  0.4169
  0.3519  0.3519  0.3587  0.3587  0.3575  0.3575

  free energy =  -0.142861953529E+04  energy without entropy=  -0.142852732818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4220(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2196: real time    2.2198
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2911: real time    2.3144

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2301392E-04  (-0.5993149E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.9014379 magnetization 

  free energy =  -0.142861955830E+04  energy without entropy=  -0.142852732165E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0364
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0399: real time    0.0401
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17453.66311-17053.72723-16973.50005  -236.68586  -487.89487  -191.50406
  Hartree  2366.79167  2634.96099  2733.43391  -213.83818  -380.89218  -186.07121
  E(xc)   -3996.27614 -3995.08670 -3997.69171    -2.48491     0.15692    -2.01470
  Local    2802.72172  2137.28044  1961.51500   462.91257   870.13949   390.86764
  n-local -2690.19119 -2690.19119 -2690.19119     0.00000     0.00000     0.00000
  augment  1408.87648  1408.87648  1408.87648     0.00000     0.00000     0.00000
  Kinetic 10524.70397 10529.24032 10523.59117    -4.92700    -6.22058   -10.76205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.66806    -4.27837    -9.59787     4.97663    -4.71122     0.51562
  in kB      -8.99886    -3.03918    -6.81792     3.53519    -3.34665     0.36627
  external pressure =       -6.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     12.43 kB
  Total+kin.     7.600      11.493      18.200       4.192      -1.009      -2.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.61955830 eV

  energy  without entropy=    -1428.52732165  energy(sigma->0) =    -1428.58881275
 
 d Force = 0.1857054E+00[ 0.497E-01, 0.322E+00]  d Energy = 0.1853852E+00 0.320E-03
 d Force = 0.3863125E+01[ 0.188E+01, 0.584E+01]  d Ewald  = 0.3862861E+01 0.263E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.619558  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.220871 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5206: real time    0.6181
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4639.78       4573.97

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3790: real time   15.7532


--------------------------------------- Iteration   4221(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0889
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7186: real time    3.7189
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8461: real time    3.8973

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2092752E+00  (-0.5158073E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9050082 magnetization 

  free energy =  -0.142882881044E+04  energy without entropy=  -0.142874447327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4221(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6290: real time    3.6293
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0594
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7666: real time    3.7942

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7573631E-02  (-0.8264403E-02)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9025394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2962  1.9603  1.9603  1.9506  1.6377  1.3987  1.3987  1.2845  0.9959  0.9959
  0.8875  0.8875  0.9588  0.9182  0.9182  0.6514  0.6514  0.5823  0.5823  0.5781
  0.5781  0.5390  0.4301  0.4301  0.2502  0.2502  0.3831  0.3831  0.3491  0.3491
  0.2931  0.3163  0.3163  0.4116  0.4116  0.3809  0.3809  0.3915

  free energy =  -0.142883638407E+04  energy without entropy=  -0.142875234591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4221(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0830
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3959: real time    3.3963
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5382: real time    3.5754

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3274221E-03  (-0.4878806E-03)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9019948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2960  1.9443  1.9443  1.9882  1.6563  1.4087  1.4087  1.4601  1.0218  1.0218
  0.9453  0.9453  0.9547  0.9547  0.9182  0.6575  0.6575  0.6232  0.6232  0.4531
  0.4531  0.2448  0.2448  0.4829  0.4829  0.4041  0.4041  0.3521  0.3521  0.5020
  0.5020  0.2841  0.3376  0.3376  0.4193  0.4193  0.3800  0.3800  0.3918

  free energy =  -0.142883671149E+04  energy without entropy=  -0.142875241861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4221(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0845
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2117: real time    2.2120
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2814: real time    2.3239

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3424543E-04  (-0.6194636E-04)
 number of electron     896.0000108 magnetization 
 augmentation part      199.9019948 magnetization 

  free energy =  -0.142883674573E+04  energy without entropy=  -0.142875257555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.2048: real time    0.2048
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17450.94852-17064.12153-16969.44186  -227.26001  -486.11806  -195.56069
  Hartree  2369.14137  2627.89608  2735.19353  -208.18090  -380.28743  -191.47253
  E(xc)   -3996.09833 -3994.94970 -3997.59499    -2.49874     0.06384    -1.83198
  Local    2797.23452  2154.25955  1956.24326   448.13142   867.82960   400.31156
  n-local -2690.55316 -2690.55316 -2690.55316     0.00000     0.00000     0.00000
  augment  1408.93485  1408.93485  1408.93485     0.00000     0.00000     0.00000
  Kinetic 10524.42249 10529.30077 10522.81058    -4.65104    -6.21176   -10.47505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.49826    -4.86462   -10.03926     5.54074    -4.72381     0.97132
  in kB      -9.58860    -3.45562    -7.13147     3.93591    -3.35560     0.68999
  external pressure =       -6.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     12.00 kB
  Total+kin.     6.962      11.105      17.929       4.464      -1.037      -1.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1428.83674573 eV

  energy  without entropy=    -1428.75257555  energy(sigma->0) =    -1428.80868901
 
 d Force = 0.2175360E+00[ 0.808E-01, 0.354E+00]  d Energy = 0.2171874E+00 0.349E-03
 d Force = 0.3621844E+01[ 0.164E+01, 0.561E+01]  d Ewald  = 0.3621624E+01 0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1428.836746  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.438058 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5333: real time    0.6182
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4639.22       4574.67

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.3962: real time   15.7611


--------------------------------------- Iteration   4222(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0874
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7157: real time    3.7160
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8479: real time    3.8967

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2388020E+00  (-0.5376527E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.9051307 magnetization 

  free energy =  -0.142907551353E+04  energy without entropy=  -0.142900083414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4222(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0725
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5938: real time    3.5942
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7340: real time    3.7627

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8067508E-02  (-0.8872333E-02)
 number of electron     896.0000090 magnetization 
 augmentation part      199.9012161 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.1883  2.1883  1.7852  1.7852  1.6864  1.4782  1.4782  1.1330  1.1330  1.0183
  1.0183  1.0578  0.7571  0.6198  0.6198  0.6800  0.6800  0.5499  0.5499  0.5423
  0.5423  0.2394  0.5505  0.2910  0.2910  0.3654  0.3654  0.4968  0.4125  0.4125
  0.3239  0.3479  0.3479  0.3593  0.4466  0.4188

  free energy =  -0.142908358104E+04  energy without entropy=  -0.142900890221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4222(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0656: real time    0.0982
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.4721: real time    3.4725
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6349: real time    3.6693

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3607963E-03  (-0.5924802E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.9015709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.1573  2.1573  1.8493  1.8493  1.6596  1.6315  1.6315  1.1575  1.1575  1.0978
  1.0978  0.8292  0.8292  0.8326  0.5953  0.5953  0.7477  0.4967  0.4967  0.5999
  0.5999  0.2418  0.3513  0.3513  0.2973  0.2973  0.4133  0.4133  0.5147  0.5147
  0.3387  0.3387  0.3608  0.3608  0.4516  0.4516  0.4465

  free energy =  -0.142908394184E+04  energy without entropy=  -0.142900911483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4222(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0825
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.9815: real time    2.9819
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.1135: real time    3.1599

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.3236202E-04  (-0.1408799E-03)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8997947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8330
  2.1968  2.1968  1.9228  1.9228  1.7975  1.7975  1.6306  1.1928  1.1928  1.0780
  1.0780  0.9722  0.9722  0.8782  0.7483  0.6026  0.6026  0.6245  0.6245  0.5166
  0.5166  0.2403  0.2801  0.2801  0.3820  0.3820  0.5162  0.5162  0.2907  0.4277
  0.4277  0.4726  0.4726  0.3470  0.3470  0.4262  0.3910  0.3910

  free energy =  -0.142908390948E+04  energy without entropy=  -0.142900905207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4222(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0728
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.2997: real time    2.2999
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3784: real time    2.4022

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1180897E-04  (-0.5714321E-04)
 number of electron     896.0000090 magnetization 
 augmentation part      199.8997947 magnetization 

  free energy =  -0.142908389767E+04  energy without entropy=  -0.142900898182E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0356: real time    0.0357
    FORNL :  cpu time    0.5534: real time    0.5536
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0641: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17446.38597-17074.91167-16966.54928  -217.78835  -484.41222  -199.80076
  Hartree  2372.06927  2621.30883  2735.71938  -202.13528  -380.13542  -196.96955
  E(xc)   -3995.91584 -3994.79258 -3997.46845    -2.48845    -0.05696    -1.65357
  Local    2789.20464  2170.98583  1953.07083   432.73870   866.18218   409.90489
  n-local -2690.85164 -2690.85164 -2690.85164     0.00000     0.00000     0.00000
  augment  1408.91378  1408.91378  1408.91378     0.00000     0.00000     0.00000
  Kinetic 10523.94523 10529.02489 10522.04609    -4.31355    -6.24001   -10.05177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.65201    -5.95404   -10.75076     6.01306    -4.66244     1.42923
  in kB     -10.40818    -4.22950    -7.63689     4.27143    -3.31200     1.01527
  external pressure =       -7.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     11.31 kB
  Total+kin.     6.115      10.372      17.432       4.696      -1.040      -1.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.08389767 eV

  energy  without entropy=    -1429.00898182  energy(sigma->0) =    -1429.05892572
 
 d Force = 0.2471501E+00[ 0.109E+00, 0.385E+00]  d Energy = 0.2471519E+00-0.182E-05
 d Force = 0.3335249E+01[ 0.134E+01, 0.533E+01]  d Ewald  = 0.3335066E+01 0.183E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.083898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.685210 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5417: real time    0.5954
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4640.91       4574.67

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   18.6630: real time   19.0014


--------------------------------------- Iteration   4223(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0660
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7216: real time    3.7220
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0639: real time    0.0640
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8601: real time    3.8831

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2662762E+00  (-0.5537774E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.8948102 magnetization 

  free energy =  -0.142935018572E+04  energy without entropy=  -0.142928617441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4223(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0665
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6171: real time    3.6176
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7569: real time    3.7799

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8662754E-02  (-0.9784975E-02)
 number of electron     896.0000020 magnetization 
 augmentation part      199.8889302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8238
  2.2323  1.8802  1.8802  1.8622  1.7077  1.7077  1.5363  1.1850  1.1850  1.0447
  1.0447  0.8487  0.7803  0.5894  0.5894  0.6300  0.6300  0.5687  0.5378  0.5378
  0.5058  0.5058  0.2902  0.2902  0.3472  0.3472  0.4842  0.4461  0.4461  0.2962
  0.3565  0.3565  0.4098  0.4098  0.3648

  free energy =  -0.142935884847E+04  energy without entropy=  -0.142929521853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4223(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0675
    SETDIJ:  cpu time    0.0245: real time    0.0266
     EDDAV:  cpu time    3.5378: real time    3.5382
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.6690: real time    3.7031

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3350432E-03  (-0.6634331E-03)
 number of electron     896.0000019 magnetization 
 augmentation part      199.8935200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.1899  1.8912  1.8912  1.8433  1.7687  1.7687  1.5090  1.1850  1.1850  1.0571
  1.0571  0.9020  0.7789  0.5845  0.5845  0.6334  0.6334  0.5410  0.5410  0.5725
  0.5059  0.5059  0.2629  0.2629  0.3464  0.3464  0.4354  0.4354  0.4846  0.4555
  0.4555  0.3368  0.3368  0.3750  0.3750  0.3438

  free energy =  -0.142935918351E+04  energy without entropy=  -0.142929564530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4223(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0867
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.3027: real time    2.3029
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3806: real time    2.4170

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3666964E-04  (-0.7435857E-04)
 number of electron     896.0000019 magnetization 
 augmentation part      199.8935200 magnetization 

  free energy =  -0.142935922018E+04  energy without entropy=  -0.142929566510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17440.08411-17085.97836-16964.78896  -208.34000  -482.83184  -204.11690
  Hartree  2376.45813  2614.36586  2736.51055  -195.89205  -380.36145  -202.20117
  E(xc)   -3995.71602 -3994.61360 -3997.29532    -2.45794    -0.19765    -1.47192
  Local    2778.00434  2188.27499  1950.58111   417.02096   865.23506   419.20393
  n-local -2690.94610 -2690.94610 -2690.94610     0.00000     0.00000     0.00000
  augment  1408.87608  1408.87608  1408.87608     0.00000     0.00000     0.00000
  Kinetic 10523.24566 10528.42138 10521.20932    -3.88810    -6.29811    -9.51475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.79350    -7.23122   -11.48480     6.44287    -4.45399     1.89920
  in kB     -11.21905    -5.13676    -8.15832     4.57674    -3.16393     1.34911
  external pressure =       -8.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     10.57 kB
  Total+kin.     5.296       9.520      16.884       4.927      -0.966      -0.957


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.35922018 eV

  energy  without entropy=    -1429.29566510  energy(sigma->0) =    -1429.33803516
 
 d Force = 0.2752997E+00[ 0.138E+00, 0.413E+00]  d Energy = 0.2753225E+00-0.228E-04
 d Force = 0.3004732E+01[ 0.101E+01, 0.500E+01]  d Ewald  = 0.3004575E+01 0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.359220  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.960533 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5367: real time    0.5945
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4639.36       4577.20

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6198: real time   15.8911


--------------------------------------- Iteration   4224(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0707
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7961: real time    3.7975
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    3.9591

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2905576E+00  (-0.6576204E-02)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8870195 magnetization 

  free energy =  -0.142964974116E+04  energy without entropy=  -0.142960009605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4224(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0741: real time    0.0985
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6545: real time    3.6548
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8221: real time    3.8474

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1096851E-01  (-0.1175788E-01)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8869379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.2984  1.8889  1.8889  1.8664  1.8664  1.6352  1.6352  1.1095  1.1095  1.0501
  1.0501  0.9222  0.9222  0.6531  0.6531  0.6278  0.6278  0.5246  0.5246  0.5870
  0.5870  0.3371  0.3371  0.2767  0.2767  0.2624  0.5406  0.5406  0.4250  0.4250
  0.5063  0.4818  0.3781  0.3781  0.3529  0.3618  0.4365  0.3938

  free energy =  -0.142966070967E+04  energy without entropy=  -0.142961088422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4224(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0613: real time    0.1022
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4554: real time    3.4557
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6093: real time    3.6528

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4624002E-03  (-0.6770825E-03)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8866736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.3232  1.9313  1.9313  1.8671  1.7664  1.6995  1.6995  1.1217  1.1217  1.0934
  1.0934  0.7255  0.7255  0.9110  0.9110  0.6368  0.6368  0.6486  0.6486  0.4890
  0.4890  0.4290  0.4290  0.3495  0.3495  0.2754  0.2754  0.5269  0.5269  0.2892
  0.4309  0.4309  0.4767  0.3608  0.3608  0.4304  0.3428  0.3682  0.3940

  free energy =  -0.142966117207E+04  energy without entropy=  -0.142961129787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4224(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0990
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    2.3171: real time    2.3174
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3978: real time    2.4418

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3312517E-04  (-0.7420029E-04)
 number of electron     895.9999896 magnetization 
 augmentation part      199.8866736 magnetization 

  free energy =  -0.142966120519E+04  energy without entropy=  -0.142961132228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17432.18275-17097.19336-16964.10688  -198.97649  -481.41974  -208.39694
  Hartree  2380.97697  2607.97422  2736.27936  -189.22762  -380.83321  -207.06596
  E(xc)   -3995.47949 -3994.39557 -3997.07638    -2.40291    -0.34760    -1.28442
  Local    2765.11813  2205.06314  1949.93666   400.77047   864.83970   427.94860
  n-local -2690.92936 -2690.92936 -2690.92936     0.00000     0.00000     0.00000
  augment  1408.86820  1408.86820  1408.86820     0.00000     0.00000     0.00000
  Kinetic 10522.37652 10527.54692 10520.43737    -3.42055    -6.42898    -8.90075
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.88327    -8.69730   -12.22250     6.74291    -4.18983     2.30052
  in kB     -11.99317    -6.17819    -8.68236     4.78988    -2.97628     1.63420
  external pressure =       -8.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      9.79 kB
  Total+kin.     4.529       8.550      16.301       5.095      -0.879      -0.513


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.66120519 eV

  energy  without entropy=    -1429.61132228  energy(sigma->0) =    -1429.64457755
 
 d Force = 0.3023392E+00[ 0.164E+00, 0.440E+00]  d Energy = 0.3019850E+00 0.354E-03
 d Force = 0.2631721E+01[ 0.628E+00, 0.464E+01]  d Ewald  = 0.2631580E+01 0.141E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.661205  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.262518 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5385: real time    0.6426
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4640.62       4575.38

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7182: real time   16.0930


--------------------------------------- Iteration   4225(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0739
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7219: real time    3.7222
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0577: real time    0.0600
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8500: real time    3.8863

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3175427E+00  (-0.4512015E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.8835663 magnetization 

  free energy =  -0.142997871475E+04  energy without entropy=  -0.142994433924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4225(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0822
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6781: real time    3.6789
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8073: real time    3.8546

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9253555E-02  (-0.9879609E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.8812948 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2061  2.2061  1.8254  1.6695  1.6695  1.5698  1.4973  1.4973  1.1311  0.7882
  0.7882  0.9134  0.8095  0.4850  0.4850  0.7098  0.6433  0.6433  0.6062  0.6062
  0.4743  0.4743  0.3841  0.3841  0.2955  0.2955  0.4744  0.4744  0.4904  0.3005
  0.3583  0.3583  0.3492  0.3492  0.3510  0.3751

  free energy =  -0.142998796831E+04  energy without entropy=  -0.142995345110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4225(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0845
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4255: real time    3.4258
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5544: real time    3.6063

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3507867E-03  (-0.6047843E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.8809088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2081  2.2081  1.7324  1.7324  1.7701  1.7089  1.3889  1.3889  0.8765  0.8765
  0.9440  0.9440  0.8498  0.5973  0.5973  0.6119  0.6119  0.7292  0.6513  0.6513
  0.5236  0.5236  0.4512  0.4512  0.3840  0.3840  0.2844  0.2844  0.3801  0.3801
  0.4451  0.3053  0.3553  0.3553  0.3851  0.3551  0.3551

  free energy =  -0.142998831909E+04  energy without entropy=  -0.142995373700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4225(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0748
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3969: real time    2.3972
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4609: real time    2.4988

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1715343E-04  (-0.8674043E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.8809088 magnetization 

  free energy =  -0.142998833625E+04  energy without entropy=  -0.142995383700E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5607: real time    0.5610
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0630: real time    0.0657
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17422.85446-17108.41921-16964.43440  -189.75036  -480.20398  -212.52569
  Hartree  2386.16388  2601.88616  2735.67181  -182.42274  -381.75111  -211.51036
  E(xc)   -3995.21075 -3994.14554 -3996.81040    -2.32276    -0.50319    -1.09315
  Local    2750.14946  2221.49918  1950.49457   384.36501   865.19009   435.95377
  n-local -2690.81553 -2690.81553 -2690.81553     0.00000     0.00000     0.00000
  augment  1408.87188  1408.87188  1408.87188     0.00000     0.00000     0.00000
  Kinetic 10521.32236 10526.40753 10519.67908    -2.91105    -6.62743    -8.18225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.00463   -10.34701   -12.97446     6.95809    -3.89561     2.64231
  in kB     -12.78974    -7.35008    -9.21652     4.94274    -2.76728     1.87699
  external pressure =       -9.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      8.97 kB
  Total+kin.     3.754       7.465      15.677       5.234      -0.791      -0.096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.98833625 eV

  energy  without entropy=    -1429.95383700  energy(sigma->0) =    -1429.97683650
 
 d Force = 0.3274076E+00[ 0.189E+00, 0.466E+00]  d Energy = 0.3271311E+00 0.277E-03
 d Force = 0.2224602E+01[ 0.215E+00, 0.423E+01]  d Ewald  = 0.2224471E+01 0.131E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1331


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.988336  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.589649 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5489: real time    0.6284
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4638.94       4578.89

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6504: real time   16.0514


--------------------------------------- Iteration   4226(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.1268
    SETDIJ:  cpu time    0.0244: real time    0.0279
     EDDAV:  cpu time    3.7390: real time    3.7393
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8696: real time    3.9615

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3419069E+00  (-0.4482417E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8736930 magnetization 

  free energy =  -0.143033022603E+04  energy without entropy=  -0.143031149295E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4226(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.1043
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6464: real time    3.6467
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0089: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7869: real time    3.8441

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8312954E-02  (-0.9085487E-02)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8704992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2096  2.2096  1.8780  1.7991  1.7991  1.5309  1.3905  1.3905  1.1469  1.1469
  0.9116  0.9116  0.7576  0.7576  0.8476  0.7057  0.6775  0.6775  0.5569  0.5569
  0.2052  0.5160  0.5160  0.4045  0.4045  0.4544  0.4544  0.3643  0.3643  0.3019
  0.3019  0.3399  0.3399  0.4481  0.3445  0.3445  0.4149  0.4088  0.3680

  free energy =  -0.143033853898E+04  energy without entropy=  -0.143032007670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4226(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0712
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.4592: real time    3.4595
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5971: real time    3.6238

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3724300E-03  (-0.4906817E-03)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8719662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.3269  1.9518  1.9518  1.7182  1.7182  1.4399  1.4399  1.2400  1.2400  0.8846
  0.7664  0.7664  0.6747  0.6747  0.5402  0.5402  0.5967  0.5967  0.6071  0.2223
  0.3026  0.3026  0.5261  0.4572  0.4572  0.4466  0.4466  0.3031  0.3031  0.3960
  0.3960  0.4150  0.4150  0.3543  0.3543

  free energy =  -0.143033891141E+04  energy without entropy=  -0.143032038821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4226(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0771
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1974: real time    2.1977
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2623: real time    2.3030

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2752071E-04  (-0.5313673E-04)
 number of electron     895.9999710 magnetization 
 augmentation part      199.8719662 magnetization 

  free energy =  -0.143033893893E+04  energy without entropy=  -0.143032055405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5636: real time    0.5639
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17412.29661-17119.51179-16965.69103  -180.70565  -479.19546  -216.38554
  Hartree  2391.67818  2596.39230  2734.76739  -175.25996  -383.00793  -215.22374
  E(xc)   -3994.90133 -3993.86363 -3996.49623    -2.21665    -0.65718    -0.89268
  Local    2733.72598  2237.17341  1952.15161   367.62445   866.18113   442.86649
  n-local -2690.56508 -2690.56508 -2690.56508     0.00000     0.00000     0.00000
  augment  1408.92132  1408.92132  1408.92132     0.00000     0.00000     0.00000
  Kinetic 10520.08728 10525.06822 10518.93379    -2.37791    -6.88748    -7.37842
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98175   -12.01674   -13.60970     7.06428    -3.56692     2.98611
  in kB     -13.48384    -8.53619    -9.66776     5.01817    -2.53379     2.12121
  external pressure =      -10.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      8.19 kB
  Total+kin.     3.092       6.383      15.107       5.326      -0.696       0.340


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.33893893 eV

  energy  without entropy=    -1430.32055405  energy(sigma->0) =    -1430.33281064
 
 d Force = 0.3510232E+00[ 0.212E+00, 0.490E+00]  d Energy = 0.3506027E+00 0.421E-03
 d Force = 0.1791501E+01[-0.223E+00, 0.381E+01]  d Ewald  = 0.1791326E+01 0.175E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1020


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.338939  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.940252 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5403: real time    0.5883
    FEWALD:  cpu time    0.0087: real time    0.0095

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4642.31       4578.19

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4867: real time   15.8469


--------------------------------------- Iteration   4227(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0788
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7628: real time    3.7634
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8924: real time    3.9324

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3628838E+00  (-0.5059375E-02)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8664554 magnetization 

  free energy =  -0.143070179522E+04  energy without entropy=  -0.143069922338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4227(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0584: real time    0.0860
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6201: real time    3.6204
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7717: real time    3.8020

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9751047E-02  (-0.1058431E-01)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8642084 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.3188  1.9536  1.9536  1.7078  1.7078  1.3916  1.3916  1.3079  1.3079  1.0432
  1.0432  0.8108  0.7567  0.7567  0.5965  0.5965  0.6098  0.6098  0.6703  0.4657
  0.4657  0.3347  0.3347  0.4976  0.4976  0.4305  0.4305  0.2491  0.4453  0.4453
  0.2903  0.3477  0.3477  0.3107  0.3439  0.3781  0.4029

  free energy =  -0.143071154627E+04  energy without entropy=  -0.143070914566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4227(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0746
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5353: real time    3.5356
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6769: real time    3.7022

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4042321E-03  (-0.6431355E-03)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8633108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.3296  1.9227  1.9227  1.7242  1.7242  1.4061  1.4061  1.4096  1.4096  1.0588
  1.0588  0.7878  0.7878  0.6151  0.6151  0.7311  0.6091  0.6091  0.6715  0.4765
  0.4765  0.3286  0.3286  0.5006  0.5006  0.2659  0.2659  0.4286  0.4286  0.3511
  0.3511  0.4681  0.4343  0.4343  0.3247  0.3364  0.3845  0.3756

  free energy =  -0.143071195050E+04  energy without entropy=  -0.143070915530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4227(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0848
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3927: real time    2.3929
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4675: real time    2.5063

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2676803E-04  (-0.7881090E-04)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8633108 magnetization 

  free energy =  -0.143071197727E+04  energy without entropy=  -0.143070919788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17400.72485-17130.32656-16967.79118  -171.88134  -478.38649  -219.85483
  Hartree  2398.19146  2590.83232  2733.46987  -168.04827  -384.34390  -218.37247
  E(xc)   -3994.56606 -3993.56903 -3996.15553    -2.08653    -0.80392    -0.68068
  Local    2715.27561  2252.59373  1954.86975   350.92683   867.47195   448.68032
  n-local -2690.16987 -2690.16987 -2690.16987     0.00000     0.00000     0.00000
  augment  1408.95406  1408.95406  1408.95406     0.00000     0.00000     0.00000
  Kinetic 10518.57987 10523.48980 10518.14825    -1.82722    -7.21203    -6.48722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.09126   -13.82704   -14.30614     7.08346    -3.27439     3.28511
  in kB     -14.27199    -9.82215   -10.16248     5.03180    -2.32599     2.33360
  external pressure =      -11.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      7.34 kB
  Total+kin.     2.343       5.217      14.469       5.388      -0.636       0.763


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.71197727 eV

  energy  without entropy=    -1430.70919788  energy(sigma->0) =    -1430.71105080
 
 d Force = 0.3731370E+00[ 0.234E+00, 0.512E+00]  d Energy = 0.3730383E+00 0.986E-04
 d Force = 0.1343015E+01[-0.676E+00, 0.336E+01]  d Ewald  = 0.1342802E+01 0.213E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1174


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.711977  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.313290 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5355: real time    0.6209
    FEWALD:  cpu time    0.0088: real time    0.0108

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4638.80       4579.17

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7617: real time   16.1324


--------------------------------------- Iteration   4228(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.1141
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7972: real time    3.7976
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9262: real time    4.0016

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3832479E+00  (-0.5836904E-02)
 number of electron     895.9999719 magnetization 
 augmentation part      199.8538423 magnetization 

  free energy =  -0.143109519836E+04  energy without entropy=  -0.143110668844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4228(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0693
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6632: real time    3.6636
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8008: real time    3.8262

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1080295E-01  (-0.1149182E-01)
 number of electron     895.9999719 magnetization 
 augmentation part      199.8504009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.3333  1.8845  1.7584  1.7584  1.6064  1.5598  1.5598  1.1158  1.1158  0.8656
  0.8656  0.9425  0.8923  0.8923  0.6906  0.6906  0.5447  0.5447  0.2450  0.4411
  0.4411  0.3300  0.3300  0.4048  0.4048  0.3022  0.3022  0.5063  0.4377  0.4377
  0.3421  0.3755  0.4718  0.4451  0.4242

  free energy =  -0.143110600131E+04  energy without entropy=  -0.143111743462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4228(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0654
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4349: real time    3.4351
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5628: real time    3.5929

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4505592E-03  (-0.6508122E-03)
 number of electron     895.9999719 magnetization 
 augmentation part      199.8513237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.3384  1.8464  1.8464  1.6810  1.6810  1.4954  1.4954  1.5242  1.1607  0.8977
  0.8977  0.9409  0.8588  0.8588  0.6937  0.6937  0.5495  0.5495  0.4222  0.4222
  0.3109  0.3109  0.2788  0.2788  0.3982  0.3982  0.3340  0.3340  0.4579  0.4579
  0.4809  0.4809  0.3657  0.4361  0.4091  0.4091

  free energy =  -0.143110645187E+04  energy without entropy=  -0.143111792191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4228(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0692
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3685: real time    2.3687
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4330: real time    2.4665

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5265506E-04  (-0.7673172E-04)
 number of electron     895.9999719 magnetization 
 augmentation part      199.8513237 magnetization 

  free energy =  -0.143110650453E+04  energy without entropy=  -0.143111787626E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5664: real time    0.5667
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17388.36738-17140.71994-16970.64660  -163.31115  -477.75334  -222.81190
  Hartree  2404.38576  2586.31711  2731.71656  -160.86106  -385.76784  -220.78456
  E(xc)   -3994.20410 -3993.26889 -3995.79344    -1.92914    -0.93578    -0.46040
  Local    2696.31119  2266.44271  1958.58457   334.43843   869.04923   453.11393
  n-local -2689.66374 -2689.66374 -2689.66374     0.00000     0.00000     0.00000
  augment  1408.95850  1408.95850  1408.95850     0.00000     0.00000     0.00000
  Kinetic 10516.88601 10521.77997 10517.28926    -1.29703    -7.59389    -5.49331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.32524   -15.78576   -15.18638     7.04006    -3.00163     3.56376
  in kB     -15.14856   -11.21355   -10.78777     5.00096    -2.13223     2.53154
  external pressure =      -12.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      6.38 kB
  Total+kin.     1.511       3.960      13.680       5.434      -0.594       1.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.10650453 eV

  energy  without entropy=    -1431.11787626  energy(sigma->0) =    -1431.11029511
 
 d Force = 0.3944319E+00[ 0.256E+00, 0.533E+00]  d Energy = 0.3945273E+00-0.953E-04
 d Force = 0.8914845E+00[-0.113E+01, 0.291E+01]  d Ewald  = 0.8912020E+00 0.283E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1178


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.106505  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.707817 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5408: real time    0.6842
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4638.52       4584.52

    ORTHCH:  cpu time    0.2663: real time    0.2663
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6914: real time   16.2575


--------------------------------------- Iteration   4229(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0914
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7707: real time    3.7711
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9003: real time    3.9517

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4036574E+00  (-0.7159234E-02)
 number of electron     895.9999758 magnetization 
 augmentation part      199.8388577 magnetization 

  free energy =  -0.143151010928E+04  energy without entropy=  -0.143153251180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4229(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0723
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6497: real time    3.6500
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7890: real time    3.8164

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1157010E-01  (-0.1221482E-01)
 number of electron     895.9999758 magnetization 
 augmentation part      199.8386380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.3138  1.9949  1.8334  1.8334  1.6612  1.6612  1.6193  1.6193  1.1271  1.0357
  1.0357  0.7493  0.7493  0.8361  0.8361  0.6782  0.6782  0.5617  0.5617  0.4615
  0.4615  0.5565  0.4040  0.4040  0.2599  0.2599  0.3462  0.3462  0.4726  0.4726
  0.4663  0.4663  0.3382  0.3382  0.3319  0.3715  0.4011  0.4011

  free energy =  -0.143152167938E+04  energy without entropy=  -0.143154433244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4229(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4958: real time    3.4962
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6255: real time    3.6580

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4864703E-03  (-0.7065952E-03)
 number of electron     895.9999758 magnetization 
 augmentation part      199.8380938 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.3014  1.9947  1.8389  1.8389  1.6812  1.6812  1.6191  1.6191  1.1268  1.0626
  1.0626  0.7489  0.7489  0.8454  0.8235  0.6961  0.6961  0.5820  0.5820  0.4915
  0.4915  0.5774  0.2388  0.4112  0.4112  0.3217  0.3217  0.4817  0.4533  0.4533
  0.4625  0.3670  0.3670  0.3179  0.3179  0.3435  0.3435  0.3741  0.4203

  free energy =  -0.143152216585E+04  energy without entropy=  -0.143154469892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4229(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0739
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.4545: real time    2.4548
       DOS:  cpu time    0.0018: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.5259: real time    2.5569

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.4822302E-04  (-0.7964524E-04)
 number of electron     895.9999758 magnetization 
 augmentation part      199.8380938 magnetization 

  free energy =  -0.143152221407E+04  energy without entropy=  -0.143154484699E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17375.45852-17150.55172-16974.17266  -155.02561  -477.25378  -225.13653
  Hartree  2411.22880  2581.77827  2729.55507  -153.45486  -386.97571  -222.35858
  E(xc)   -3993.81218 -3992.95855 -3995.40298    -1.74516    -1.05250    -0.22906
  Local    2676.08806  2279.69029  1963.21987   317.95359   870.44456   455.94747
  n-local -2689.03911 -2689.03911 -2689.03911     0.00000     0.00000     0.00000
  augment  1408.96602  1408.96602  1408.96602     0.00000     0.00000     0.00000
  Kinetic 10515.02924 10519.96765 10516.33899    -0.80032    -8.00066    -4.41367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.62917   -17.77862   -16.16629     6.92764    -2.83809     3.80963
  in kB     -16.07481   -12.62919   -11.48386     4.92111    -2.01606     2.70620
  external pressure =      -13.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      5.38 kB
  Total+kin.     0.632       2.691      12.805       5.460      -0.626       1.613


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.52221407 eV

  energy  without entropy=    -1431.54484699  energy(sigma->0) =    -1431.52975838
 
 d Force = 0.4158460E+00[ 0.278E+00, 0.554E+00]  d Energy = 0.4157095E+00 0.136E-03
 d Force = 0.4487612E+00[-0.157E+01, 0.247E+01]  d Ewald  = 0.4484162E+00 0.345E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0950


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.522214  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.123527 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5316: real time    0.5827
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4640.20       4582.69

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7756: real time   16.0551


--------------------------------------- Iteration   4230(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0616
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.8231: real time    3.8234
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9496: real time    3.9740

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4242468E+00  (-0.7979941E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8254782 magnetization 

  free energy =  -0.143194641265E+04  energy without entropy=  -0.143197653144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4230(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0817
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.6271: real time    3.6274
       DOS:  cpu time    0.0022: real time    0.0079
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7598: real time    3.8095

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1156120E-01  (-0.1227057E-01)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8240671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.3649  1.8259  1.8259  1.6782  1.6782  1.6405  1.6405  1.2858  1.0747  1.0747
  0.8957  0.8957  0.8180  0.6491  0.6491  0.6840  0.5767  0.5767  0.5210  0.5210
  0.4486  0.4486  0.5661  0.2407  0.2407  0.5214  0.3719  0.3719  0.4784  0.3815
  0.3815  0.3681  0.3681  0.3907  0.3268  0.3172

  free energy =  -0.143195797385E+04  energy without entropy=  -0.143198853640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4230(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0677
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4804: real time    3.4807
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6085: real time    3.6426

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5564170E-03  (-0.7501109E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8246698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.3640  1.8961  1.8961  1.7018  1.7018  1.5699  1.5699  1.2383  1.0712  1.0712
  0.9153  0.9153  0.7143  0.7143  0.8138  0.5729  0.5729  0.5319  0.5319  0.6745
  0.4528  0.4528  0.5901  0.5593  0.2398  0.2398  0.2969  0.2969  0.3735  0.3735
  0.4891  0.4201  0.4201  0.3220  0.3220  0.3792  0.3344

  free energy =  -0.143195853027E+04  energy without entropy=  -0.143198868379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4230(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0679
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3932: real time    2.3934
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4657: real time    2.4891

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5449611E-04  (-0.8969873E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.8246698 magnetization 

  free energy =  -0.143195858476E+04  energy without entropy=  -0.143198879189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5502: real time    0.5504
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17362.22862-17159.69077-16978.29213  -147.05162  -476.83502  -226.71190
  Hartree  2417.75790  2578.22781  2727.43501  -146.14168  -388.16338  -223.12877
  E(xc)   -3993.38303 -3992.63369 -3994.97792    -1.53795    -1.14737     0.01521
  Local    2655.89009  2291.25971  1968.33776   301.85256   871.84812   457.14995
  n-local -2688.30692 -2688.30692 -2688.30692     0.00000     0.00000     0.00000
  augment  1408.99145  1408.99145  1408.99145     0.00000     0.00000     0.00000
  Kinetic 10513.05379 10518.08702 10515.24542    -0.36833    -8.42448    -3.27151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.85682   -19.69688   -17.19881     6.75299    -2.72213     4.05297
  in kB     -16.94689   -13.99184   -12.21732     4.79704    -1.93369     2.87906
  external pressure =      -14.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      4.39 kB
  Total+kin.    -0.192       1.485      11.882       5.467      -0.681       2.053


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.95858476 eV

  energy  without entropy=    -1431.98879189  energy(sigma->0) =    -1431.96865381
 
 d Force = 0.4368039E+00[ 0.299E+00, 0.575E+00]  d Energy = 0.4363707E+00 0.433E-03
 d Force = 0.2856653E-01[-0.199E+01, 0.204E+01]  d Ewald  = 0.2814392E-01 0.423E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.958585  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.559897 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5342: real time    0.5946
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4644.14       4585.08

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7172: real time   16.0147


--------------------------------------- Iteration   4231(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.2012
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7519: real time    3.7522
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8772: real time    4.0434

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4452773E+00  (-0.6761474E-02)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8107234 magnetization 

  free energy =  -0.143240380753E+04  energy without entropy=  -0.143243777157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4231(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6335: real time    3.6339
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7699: real time    3.7998

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1119427E-01  (-0.1182773E-01)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8101778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.3825  1.9353  1.9353  1.7788  1.7788  1.5263  1.5263  1.2070  1.0344  1.0344
  0.8293  0.8293  0.9103  0.9103  0.8715  0.5536  0.5536  0.7062  0.7062  0.6647
  0.5220  0.5220  0.4247  0.4247  0.5341  0.2482  0.2482  0.4901  0.4210  0.4210
  0.3772  0.3772  0.4369  0.2980  0.2980  0.3766  0.3766  0.3361  0.3361

  free energy =  -0.143241500180E+04  energy without entropy=  -0.143244911892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4231(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0646
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4856: real time    3.4860
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6230: real time    3.6454

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5333136E-03  (-0.6992245E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8096236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.3841  2.0275  1.8327  1.8327  1.4240  1.4240  1.1354  1.1354  0.8968  0.8968
  0.9598  0.9598  0.8603  0.6095  0.6095  0.6149  0.6149  0.5341  0.5341  0.5009
  0.4518  0.4518  0.2659  0.2659  0.3225  0.3225  0.3715  0.3715  0.4377  0.4377
  0.3925  0.3925  0.3132  0.3649  0.3649

  free energy =  -0.143241553511E+04  energy without entropy=  -0.143244954683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4231(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0652
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3976: real time    2.3978
       DOS:  cpu time    0.0020: real time    1.1131
    --------------------------------------------
      LOOP:  cpu time    2.4641: real time    3.6016

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5826096E-04  (-0.8501430E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.8096236 magnetization 

  free energy =  -0.143241559337E+04  energy without entropy=  -0.143244957680E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.90115-17168.01597-16982.93695  -139.41542  -476.43546  -227.42595
  Hartree  2424.54073  2574.99404  2725.13769  -138.90379  -389.09439  -222.86499
  E(xc)   -3992.92086 -3992.29629 -3994.51865    -1.30715    -1.21625     0.26895
  Local    2635.31049  2301.70193  1974.11032   286.18649   872.91613   456.37921
  n-local -2687.46294 -2687.46294 -2687.46294     0.00000     0.00000     0.00000
  augment  1409.03617  1409.03617  1409.03617     0.00000     0.00000     0.00000
  Kinetic 10510.99506 10516.14818 10513.99623    -0.01708    -8.84260    -2.06786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.03398   -21.52637   -18.26962     6.54305    -2.67257     4.28935
  in kB     -17.78309   -15.29143   -12.97797     4.64791    -1.89848     3.04697
  external pressure =      -15.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      3.43 kB
  Total+kin.    -0.980       0.348      10.925       5.471      -0.768       2.503


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41559337 eV

  energy  without entropy=    -1432.44957680  energy(sigma->0) =    -1432.42692118
 
 d Force = 0.4574175E+00[ 0.320E+00, 0.595E+00]  d Energy = 0.4570086E+00 0.409E-03
 d Force =-0.3569664E+00[-0.237E+01, 0.165E+01]  d Ewald  =-0.3574729E+00 0.506E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.415593  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.016906 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5275: real time    0.5997
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4642.59       4584.66

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.6804: real time   17.8026


--------------------------------------- Iteration   4232(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0991
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7872: real time    3.7876
       DOS:  cpu time    0.0022: real time    0.0389
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9147: real time    4.0129

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4682168E+00  (-0.5149928E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.7971158 magnetization 

  free energy =  -0.143288375187E+04  energy without entropy=  -0.143291756264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4232(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.8472
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6697: real time    3.6700
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7989: real time    4.6136

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9430038E-02  (-0.1007119E-01)
 number of electron     895.9999893 magnetization 
 augmentation part      199.7930928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.3772  1.9026  1.9026  1.8418  1.3870  1.3870  1.3434  1.3434  1.0051  1.0051
  0.9444  0.9444  0.8283  0.6703  0.6703  0.5470  0.5470  0.6172  0.6172  0.4573
  0.4573  0.5311  0.5124  0.5124  0.3633  0.3633  0.2668  0.2668  0.3326  0.3326
  0.4256  0.3792  0.3792  0.3154  0.3361  0.3794  0.3794

  free energy =  -0.143289318191E+04  energy without entropy=  -0.143292698363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4232(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0670
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3605: real time    3.3608
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5011: real time    3.5236

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4508368E-03  (-0.5975223E-03)
 number of electron     895.9999893 magnetization 
 augmentation part      199.7945094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.3875  1.8588  1.8588  1.8402  1.5666  1.3988  1.3716  1.3716  1.0778  1.0778
  0.9311  0.9311  0.8129  0.6984  0.6984  0.6006  0.6006  0.5939  0.5939  0.5751
  0.4681  0.4681  0.3672  0.3672  0.5066  0.5066  0.5083  0.2753  0.2753  0.3508
  0.3508  0.4409  0.3685  0.3685  0.3120  0.3120  0.3445  0.3780

  free energy =  -0.143289363275E+04  energy without entropy=  -0.143292767852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4232(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2980: real time    2.2983
       DOS:  cpu time    0.0020: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3584: real time    2.3970

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.6055772E-04  (-0.7283125E-04)
 number of electron     895.9999893 magnetization 
 augmentation part      199.7945094 magnetization 

  free energy =  -0.143289369331E+04  energy without entropy=  -0.143292764274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5593: real time    0.5595
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.68195-17175.42115-16988.05370  -132.14141  -475.98924  -227.17384
  Hartree  2431.10425  2572.63737  2722.21321  -131.77814  -389.67361  -221.79976
  E(xc)   -3992.42189 -3991.94918 -3994.02798    -1.05359    -1.26140     0.52748
  Local    2615.00698  2310.30098  1980.92347   271.02192   873.41625   453.79914
  n-local -2686.53854 -2686.53854 -2686.53854     0.00000     0.00000     0.00000
  augment  1409.09898  1409.09898  1409.09898     0.00000     0.00000     0.00000
  Kinetic 10508.84922 10514.16557 10512.57474     0.23771    -9.22756    -0.82409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.21444   -23.33744   -19.44131     6.28649    -2.73556     4.52893
  in kB     -18.62164   -16.57794   -13.81029     4.46566    -1.94323     3.21716
  external pressure =      -16.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      2.45 kB
  Total+kin.    -1.771      -0.773       9.895       5.462      -0.915       2.968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.89369331 eV

  energy  without entropy=    -1432.92764274  energy(sigma->0) =    -1432.90500978
 
 d Force = 0.4781708E+00[ 0.341E+00, 0.615E+00]  d Energy = 0.4780999E+00 0.709E-04
 d Force =-0.6966062E+00[-0.270E+01, 0.130E+01]  d Ewald  =-0.6971770E+00 0.571E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1107


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.893693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.495006 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5303: real time    0.5959
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4643.44       4585.50

    ORTHCH:  cpu time    0.2607: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5276: real time   16.6881


--------------------------------------- Iteration   4233(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0773
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7642: real time    3.7646
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8929: real time    3.9320

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4898163E+00  (-0.5284736E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7782057 magnetization 

  free energy =  -0.143338344907E+04  energy without entropy=  -0.143341460262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4233(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0668
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6701: real time    3.6704
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0599
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8093: real time    3.8332

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8979848E-02  (-0.9681013E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7757726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.2951  2.0027  2.0027  1.6901  1.6901  1.4864  1.2812  1.2812  1.0283  1.0283
  0.7678  0.7678  0.7516  0.7516  0.6274  0.6274  0.5666  0.5666  0.4872  0.4872
  0.4634  0.4634  0.2152  0.4491  0.4491  0.4030  0.4030  0.2909  0.2909  0.3411
  0.3411  0.3330  0.3404  0.3851  0.3851

  free energy =  -0.143339242891E+04  energy without entropy=  -0.143342351768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4233(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0722
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.3350: real time    3.3353
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4630: real time    3.5011

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4632282E-03  (-0.5761616E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7759014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2947  2.0064  2.0064  1.7094  1.7094  1.4525  1.3195  1.3195  1.0660  1.0660
  0.8578  0.8578  0.7672  0.7672  0.5758  0.5758  0.5166  0.5166  0.5739  0.5739
  0.2087  0.4540  0.4540  0.4886  0.4886  0.2868  0.2868  0.3549  0.3549  0.3364
  0.3364  0.3290  0.4178  0.4178  0.3873  0.3873

  free energy =  -0.143339289214E+04  energy without entropy=  -0.143342430836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4233(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0698
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3869: real time    2.3872
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4483: real time    2.4842

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4134832E-04  (-0.7770190E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7759014 magnetization 

  free energy =  -0.143339293349E+04  energy without entropy=  -0.143342421734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1971: real time    0.1972
    FORCOR:  cpu time    0.0633: real time    0.0637
    FORHAR:  cpu time    0.0412: real time    0.0476
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.75653-17181.81680-16993.60355  -125.25108  -475.43255  -225.86285
  Hartree  2437.77620  2570.68680  2719.15700  -124.78047  -389.80336  -219.57592
  E(xc)   -3991.89549 -3991.60674 -3993.52213    -0.78695    -1.28602     0.78991
  Local    2594.81546  2317.45148  1988.18898   256.40277   873.16443   448.95716
  n-local -2685.51572 -2685.51572 -2685.51572     0.00000     0.00000     0.00000
  augment  1409.13820  1409.13820  1409.13820     0.00000     0.00000     0.00000
  Kinetic 10506.59716 10512.13793 10510.91885     0.42697    -9.54958     0.43544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.47219   -25.15633   -20.86984     6.01124    -2.90708     4.74375
  in kB     -19.51509   -17.87001   -14.82506     4.27013    -2.06507     3.36976
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      1.39 kB
  Total+kin.    -2.619      -1.900       8.684       5.457      -1.116       3.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39293349 eV

  energy  without entropy=    -1433.42421734  energy(sigma->0) =    -1433.40336144
 
 d Force = 0.4992326E+00[ 0.363E+00, 0.635E+00]  d Energy = 0.4992402E+00-0.757E-05
 d Force =-0.9796293E+00[-0.297E+01, 0.101E+01]  d Ewald  =-0.9802321E+00 0.603E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9937
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.392933  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.994246 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5287: real time    0.6187
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4641.89       4582.55

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5647: real time   15.8904


--------------------------------------- Iteration   4234(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1080
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.7660: real time    3.7663
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8930: real time    3.9652

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5107885E+00  (-0.5566639E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7595405 magnetization 

  free energy =  -0.143390368066E+04  energy without entropy=  -0.143393069560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4234(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0554: real time    0.0800
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6594: real time    3.6597
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8080: real time    3.8339

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9142788E-02  (-0.9803090E-02)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7557872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.2929  1.9525  1.9525  1.7064  1.7064  1.4804  1.3479  1.3479  1.2393  1.2393
  0.8919  0.8919  0.7023  0.7023  0.6967  0.6967  0.6200  0.6200  0.5142  0.5142
  0.5677  0.5677  0.4482  0.4482  0.2073  0.3270  0.3270  0.2889  0.3064  0.3064
  0.4818  0.3551  0.3723  0.3723  0.4221  0.4221  0.4107  0.4107

  free energy =  -0.143391282345E+04  energy without entropy=  -0.143393983160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4234(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0616
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3730: real time    3.3732
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5046: real time    3.5293

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4340112E-03  (-0.5552510E-03)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7567123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2834  2.0131  2.0131  1.6895  1.6895  1.4838  1.4838  1.2562  1.2562  1.3572
  0.8943  0.8943  0.8211  0.8211  0.7309  0.7309  0.5112  0.5112  0.5938  0.5938
  0.5643  0.5643  0.1976  0.4654  0.4654  0.5052  0.4349  0.4349  0.2904  0.2904
  0.3770  0.3770  0.3378  0.3378  0.3301  0.3854  0.3854  0.3827  0.4036

  free energy =  -0.143391325746E+04  energy without entropy=  -0.143394041973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4234(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0640
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3088: real time    2.3091
       DOS:  cpu time    0.0018: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    2.3716: real time    2.4307

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5225607E-04  (-0.6768818E-04)
 number of electron     895.9999790 magnetization 
 augmentation part      199.7567123 magnetization 

  free energy =  -0.143391330971E+04  energy without entropy=  -0.143394044734E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5691: real time    0.5695
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.28150-17187.13385-16999.56041  -118.76245  -474.70505  -223.41597
  Hartree  2444.16876  2569.42398  2715.93351  -118.03655  -389.61993  -216.43455
  E(xc)   -3991.35013 -3991.26627 -3992.99900    -0.51011    -1.28384     1.05543
  Local    2575.20024  2322.71896  1995.87485   242.47068   872.29078   442.11200
  n-local -2684.40506 -2684.40506 -2684.40506     0.00000     0.00000     0.00000
  augment  1409.12938  1409.12938  1409.12938     0.00000     0.00000     0.00000
  Kinetic 10504.30242 10510.08778 10509.08908     0.55826    -9.79851     1.66260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.86737   -27.07656   -22.56912     5.71982    -3.11656     4.97952
  in kB     -20.50617   -19.23406   -16.03216     4.06312    -2.21387     3.53724
  external pressure =      -18.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      0.21 kB
  Total+kin.    -3.565      -3.101       7.284       5.453      -1.319       3.899


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.91330971 eV

  energy  without entropy=    -1433.94044734  energy(sigma->0) =    -1433.92235559
 
 d Force = 0.5203759E+00[ 0.385E+00, 0.656E+00]  d Energy = 0.5203762E+00-0.275E-06
 d Force =-0.1200667E+01[-0.317E+01, 0.773E+00]  d Ewald  =-0.1201298E+01 0.631E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1884


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9934
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.913310  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.514622 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5296: real time    0.6917
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4641.33       4582.41

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.5402: real time   16.1967


--------------------------------------- Iteration   4235(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0651
    SETDIJ:  cpu time    0.0254: real time    0.1122
     EDDAV:  cpu time    3.7335: real time    3.7338
       DOS:  cpu time    0.0020: real time    0.0084
    CHARGE:  cpu time    0.0567: real time    0.0811
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8584: real time    4.0037

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5300218E+00  (-0.7098420E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7345807 magnetization 

  free energy =  -0.143444327929E+04  energy without entropy=  -0.143446578038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4235(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0825
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6287: real time    3.6290
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8060

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1020397E-01  (-0.1092340E-01)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7336135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.0059  1.9431  1.9431  1.6715  1.6715  1.4792  1.2994  1.2994  1.1345  0.9967
  0.9967  0.8660  0.8660  0.6672  0.6672  0.5475  0.5475  0.4867  0.4867  0.2090
  0.5172  0.5172  0.4812  0.4812  0.2630  0.4021  0.4021  0.3147  0.3322  0.3322
  0.3913  0.3913  0.4816  0.3979  0.3979  0.4111

  free energy =  -0.143445348326E+04  energy without entropy=  -0.143447624359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4235(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5092: real time    3.5095
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6436: real time    3.6703

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4984536E-03  (-0.6486087E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7353635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  1.9043  1.9043  1.9028  1.7665  1.7665  1.4931  1.2997  1.2997  1.2045  1.0460
  1.0460  0.8608  0.8608  0.6321  0.6321  0.6510  0.6510  0.5632  0.5632  0.4534
  0.4534  0.2029  0.4549  0.4549  0.2616  0.4003  0.4003  0.4814  0.3004  0.3240
  0.3240  0.4023  0.4023  0.3730  0.3961  0.3961  0.4167

  free energy =  -0.143445398171E+04  energy without entropy=  -0.143447681372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4235(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0768
    SETDIJ:  cpu time    0.0250: real time    0.0268
     EDDAV:  cpu time    2.3613: real time    2.3615
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4335: real time    2.4674

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4386372E-04  (-0.7682010E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7353635 magnetization 

  free energy =  -0.143445402558E+04  energy without entropy=  -0.143447678851E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17298.38188-17191.32788-17005.90842  -112.68798  -473.75476  -219.77497
  Hartree  2450.27809  2569.03251  2712.16251  -111.56663  -388.99704  -212.28506
  E(xc)   -3990.76764 -3990.91105 -3992.44603    -0.22994    -1.25720     1.32032
  Local    2556.49011  2326.06363  2004.53109   229.26438   870.58666   433.10700
  n-local -2683.26906 -2683.26906 -2683.26906     0.00000     0.00000     0.00000
  augment  1409.15363  1409.15363  1409.15363     0.00000     0.00000     0.00000
  Kinetic 10501.97404 10508.03103 10507.13325     0.63658    -9.97531     2.83726
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.15420   -28.85867   -24.27451     5.41640    -3.39764     5.20455
  in kB     -21.42028   -20.49999   -17.24360     3.84758    -2.41354     3.69709
  external pressure =      -19.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -0.92 kB
  Total+kin.    -4.434      -4.210       5.885       5.450      -1.549       4.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.45402558 eV

  energy  without entropy=    -1434.47678851  energy(sigma->0) =    -1434.46161322
 
 d Force = 0.5410096E+00[ 0.406E+00, 0.676E+00]  d Energy = 0.5407159E+00 0.294E-03
 d Force =-0.1357112E+01[-0.332E+01, 0.601E+00]  d Ewald  =-0.1357751E+01 0.639E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9932
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.454026  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.055338 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5219: real time    0.5942
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.69 KBytes
  max/ min on nodes  :       4642.73       4579.03

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6476: real time   16.0879


--------------------------------------- Iteration   4236(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0628
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7688: real time    3.7692
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8965: real time    3.9208

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5481663E+00  (-0.7868396E-02)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7178188 magnetization 

  free energy =  -0.143500214805E+04  energy without entropy=  -0.143502120409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4236(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0666
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6435: real time    3.6438
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7776: real time    3.8075

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1081227E-01  (-0.1143996E-01)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7118860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  1.9664  1.9664  1.9252  1.8019  1.8019  1.4268  1.3025  1.3025  1.2658  1.0762
  1.0762  0.8716  0.8716  0.7607  0.7607  0.6847  0.6847  0.5832  0.5832  0.4777
  0.4777  0.4690  0.4690  0.2480  0.2480  0.2335  0.5066  0.3783  0.3783  0.4214
  0.4214  0.3151  0.3151  0.4726  0.3609  0.3609  0.3971  0.3971  0.4090

  free energy =  -0.143501296031E+04  energy without entropy=  -0.143503221376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4236(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0693
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4905: real time    3.4908
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6286: real time    3.6537

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5375981E-03  (-0.6685515E-03)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7132430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.0982  2.0982  2.0084  1.5071  1.5071  1.3468  1.3468  1.0816  1.0816  1.0417
  0.7722  0.7722  0.6754  0.6754  0.7204  0.4984  0.4984  0.2453  0.2453  0.2293
  0.5146  0.5146  0.5998  0.4365  0.4365  0.5335  0.3898  0.3898  0.3176  0.3329
  0.4088  0.4088  0.3950  0.3950  0.4196

  free energy =  -0.143501349791E+04  energy without entropy=  -0.143503276956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4236(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0813
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3411: real time    2.3414
       DOS:  cpu time    0.0018: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.4044: real time    2.4511

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5820453E-04  (-0.7758368E-04)
 number of electron     895.9999829 magnetization 
 augmentation part      199.7132430 magnetization 

  free energy =  -0.143501355612E+04  energy without entropy=  -0.143503283214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5543: real time    0.5558
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17287.14733-17194.38158-17012.64238  -107.03538  -472.54002  -214.90375
  Hartree  2456.25376  2569.00150  2708.22631  -105.20975  -387.81357  -207.27341
  E(xc)   -3990.16297 -3990.55113 -3991.87693     0.04813    -1.21060     1.58572
  Local    2538.48008  2327.88280  2013.63411   216.63136   867.86286   422.10636
  n-local -2682.10263 -2682.10263 -2682.10263     0.00000     0.00000     0.00000
  augment  1409.17399  1409.17399  1409.17399     0.00000     0.00000     0.00000
  Kinetic 10499.61110 10505.94218 10505.07216     0.65580   -10.06281     3.92654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.52548   -30.66634   -26.14686     5.09016    -3.76414     5.44147
  in kB     -22.39438   -21.78409   -18.57363     3.61584    -2.67389     3.86539
  external pressure =      -20.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -2.11 kB
  Total+kin.    -5.362      -5.344       4.373       5.438      -1.816       4.831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.01355612 eV

  energy  without entropy=    -1435.03283214  energy(sigma->0) =    -1435.01998146
 
 d Force = 0.5600494E+00[ 0.426E+00, 0.694E+00]  d Energy = 0.5595305E+00 0.519E-03
 d Force =-0.1446135E+01[-0.339E+01, 0.496E+00]  d Ewald  =-0.1446770E+01 0.635E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1042


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.013556  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.614869 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5315: real time    0.6133
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4643.44       4576.50

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6387: real time   16.1021


--------------------------------------- Iteration   4237(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0768
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7516: real time    3.7547
       DOS:  cpu time    0.0019: real time    0.0242
    CHARGE:  cpu time    0.0581: real time    0.0729
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8766: real time    3.9567

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5644891E+00  (-0.7947389E-02)
 number of electron     895.9999982 magnetization 
 augmentation part      199.6920379 magnetization 

  free energy =  -0.143557798697E+04  energy without entropy=  -0.143559545550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4237(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1514
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6342: real time    3.6345
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7671: real time    3.8813

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1115659E-01  (-0.1179506E-01)
 number of electron     895.9999982 magnetization 
 augmentation part      199.6919039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.0997  2.0997  1.9981  1.4760  1.4760  1.3775  1.3775  1.2001  1.2001  0.9338
  0.9338  0.9301  0.7501  0.7122  0.7122  0.6640  0.6640  0.5121  0.5121  0.4958
  0.4958  0.5335  0.2118  0.2617  0.2617  0.4404  0.4404  0.2903  0.3954  0.3954
  0.3772  0.3772  0.3469  0.3999  0.3999  0.3945  0.4153

  free energy =  -0.143558914356E+04  energy without entropy=  -0.143560675335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4237(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0732
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4543: real time    3.4577
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5833: real time    3.6262

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5806803E-03  (-0.7000060E-03)
 number of electron     895.9999982 magnetization 
 augmentation part      199.6916180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.1072  2.1072  1.9935  1.5279  1.5279  1.3733  1.3733  1.2006  1.2006  0.9729
  0.9729  0.9255  0.7957  0.7021  0.7021  0.6468  0.6468  0.5752  0.5752  0.4662
  0.4662  0.2600  0.2600  0.3493  0.3493  0.4790  0.4790  0.4358  0.4358  0.2712
  0.3236  0.3236  0.4058  0.4058  0.4178  0.3825  0.3825  0.3891

  free energy =  -0.143558972424E+04  energy without entropy=  -0.143560745140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4237(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0726
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3227: real time    2.3229
       DOS:  cpu time    0.0018: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.3840: real time    2.4267

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6264888E-04  (-0.8369272E-04)
 number of electron     895.9999982 magnetization 
 augmentation part      199.6916180 magnetization 

  free energy =  -0.143558978689E+04  energy without entropy=  -0.143560735794E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0710
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.63250-17196.30755-17019.76246  -101.80510  -471.02918  -208.79064
  Hartree  2461.74443  2569.74028  2703.84269   -99.32218  -386.01342  -201.31753
  E(xc)   -3989.53411 -3990.17392 -3991.28461     0.31921    -1.14321     1.84464
  Local    2521.66124  2327.85000  2023.56897   204.96919   864.06026   409.01777
  n-local -2680.95532 -2680.95532 -2680.95532     0.00000     0.00000     0.00000
  augment  1409.21633  1409.21633  1409.21633     0.00000     0.00000     0.00000
  Kinetic 10497.27532 10503.81995 10502.97579     0.61956   -10.06396     4.92794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.85609   -32.44171   -28.03008     4.78068    -4.18950     5.68218
  in kB     -23.33959   -23.04524   -19.91140     3.39599    -2.97605     4.03639
  external pressure =      -22.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -3.29 kB
  Total+kin.    -6.260      -6.466       2.860       5.440      -2.104       5.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.58978689 eV

  energy  without entropy=    -1435.60735794  energy(sigma->0) =    -1435.59564390
 
 d Force = 0.5766268E+00[ 0.442E+00, 0.711E+00]  d Energy = 0.5762308E+00 0.396E-03
 d Force =-0.1468504E+01[-0.339E+01, 0.458E+00]  d Ewald  =-0.1469094E+01 0.590E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9927
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.589787  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.191099 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5364: real time    0.7256
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36878.48 KBytes
  max/ min on nodes  :       4642.03       4582.12

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5564: real time   16.1419


--------------------------------------- Iteration   4238(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1110
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.7424: real time    3.7584
       DOS:  cpu time    0.0020: real time    0.6947
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8695: real time    4.6517

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5797927E+00  (-0.4980186E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6733131 magnetization 

  free energy =  -0.143616951698E+04  energy without entropy=  -0.143618719802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4238(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.6519
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.6763: real time    3.6777
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    4.4246

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9108688E-02  (-0.9758086E-02)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6678955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  1.9543  1.9543  1.9545  1.9545  1.5086  1.2302  1.2302  1.1754  0.8405  0.8405
  0.8875  0.7975  0.7975  0.7329  0.6861  0.6861  0.4893  0.4893  0.5103  0.5103
  0.5106  0.5106  0.3725  0.3725  0.2681  0.2681  0.2907  0.2907  0.3139  0.3940
  0.3940  0.4515  0.3681  0.3681  0.4017

  free energy =  -0.143617862567E+04  energy without entropy=  -0.143619638044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4238(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0703
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4188: real time    3.4191
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5573: real time    3.5844

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4595866E-03  (-0.5568664E-03)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6685890 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  1.9896  1.9896  1.9555  1.9555  1.6548  1.2561  1.2561  1.0789  0.9954  0.8460
  0.8460  0.8141  0.8141  0.7005  0.7005  0.4943  0.4943  0.6034  0.6034  0.5102
  0.5102  0.5270  0.4757  0.4757  0.3703  0.3703  0.2688  0.2688  0.2885  0.2885
  0.3977  0.3977  0.3240  0.3639  0.3639  0.3968

  free energy =  -0.143617908525E+04  energy without entropy=  -0.143619711644E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4238(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0706
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2688: real time    2.2690
       DOS:  cpu time    0.0021: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    2.3392: real time    2.3739

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4858544E-04  (-0.6427266E-04)
 number of electron     896.0000203 magnetization 
 augmentation part      199.6685890 magnetization 

  free energy =  -0.143617913384E+04  energy without entropy=  -0.143619711539E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.85380-17197.14617-17027.27297   -96.99110  -469.20280  -201.45202
  Hartree  2467.12927  2571.05485  2699.49888   -93.83194  -383.87783  -194.57537
  E(xc)   -3988.89460 -3989.79088 -3990.68989     0.57473    -1.06222     2.09103
  Local    2505.62502  2326.19105  2033.79193   194.15203   859.46079   394.01825
  n-local -2679.80522 -2679.80522 -2679.80522     0.00000     0.00000     0.00000
  augment  1409.25149  1409.25149  1409.25149     0.00000     0.00000     0.00000
  Kinetic 10494.93066 10501.60897 10500.84218     0.53604    -9.95573     5.82998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.24866   -34.26739   -30.01507     4.43977    -4.63779     5.91186
  in kB     -24.32881   -24.34212   -21.32145     3.15382    -3.29449     4.19954
  external pressure =      -23.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -4.52 kB
  Total+kin.    -7.197      -7.634       1.280       5.418      -2.390       5.720


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.17913384 eV

  energy  without entropy=    -1436.19711539  energy(sigma->0) =    -1436.18512769
 
 d Force = 0.5896197E+00[ 0.455E+00, 0.724E+00]  d Energy = 0.5893470E+00 0.273E-03
 d Force =-0.1428571E+01[-0.334E+01, 0.482E+00]  d Ewald  =-0.1429137E+01 0.566E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1100


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9926
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.179134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.780446 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5273: real time    0.6945
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4640.77       4581.56

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5294: real time   17.2339


--------------------------------------- Iteration   4239(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0696
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7505: real time    3.7509
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8771: real time    3.9107

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5885831E+00  (-0.4768287E-02)
 number of electron     896.0000395 magnetization 
 augmentation part      199.6472610 magnetization 

  free energy =  -0.143676766835E+04  energy without entropy=  -0.143678783677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4239(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0810
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6958: real time    3.6978
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8736

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8805714E-02  (-0.9446275E-02)
 number of electron     896.0000395 magnetization 
 augmentation part      199.6434024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7663
  2.0021  2.0021  1.8807  1.8615  1.8615  1.3187  1.3187  1.0437  1.0437  0.9113
  0.9113  0.8561  0.8561  0.7505  0.7505  0.4494  0.4494  0.5682  0.5682  0.6160
  0.6160  0.4985  0.4985  0.3665  0.3665  0.2653  0.2653  0.2927  0.3197  0.3197
  0.4787  0.4787  0.3959  0.3959  0.3948  0.3948  0.3836  0.3669

  free energy =  -0.143677647406E+04  energy without entropy=  -0.143679666552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4239(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0739
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4054: real time    3.4057
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5479: real time    3.5737

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4084435E-03  (-0.5335035E-03)
 number of electron     896.0000395 magnetization 
 augmentation part      199.6447017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.0044  2.0044  1.8627  1.8442  1.8442  1.3292  1.3292  1.0498  1.0498  0.9845
  0.9455  0.8512  0.8512  0.7892  0.7892  0.6788  0.6788  0.4807  0.4807  0.5606
  0.5606  0.5007  0.5007  0.5299  0.5090  0.3756  0.3756  0.2645  0.2645  0.2963
  0.2963  0.4219  0.4219  0.3637  0.3637  0.3865  0.3865  0.3558  0.3969

  free energy =  -0.143677688251E+04  energy without entropy=  -0.143679718211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4239(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0816
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    2.1840: real time    2.1842
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2663: real time    2.2936

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.4401321E-04  (-0.6376983E-04)
 number of electron     896.0000395 magnetization 
 augmentation part      199.6447017 magnetization 

  free energy =  -0.143677692652E+04  energy without entropy=  -0.143679716172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5601: real time    0.5604
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.79315-17196.96797-17035.17773   -92.57934  -467.05238  -192.93232
  Hartree  2472.28633  2572.80578  2694.46100   -88.63740  -381.27306  -187.05572
  E(xc)   -3988.25060 -3989.39891 -3990.08805     0.81296    -0.96790     2.32268
  Local    2490.47330  2323.10850  2045.10041   184.07044   853.96558   377.17190
  n-local -2678.66639 -2678.66639 -2678.66639     0.00000     0.00000     0.00000
  augment  1409.29093  1409.29093  1409.29093     0.00000     0.00000     0.00000
  Kinetic 10492.64940 10499.34390 10498.70361     0.39675    -9.76820     6.63559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.64166   -36.11565   -32.00770     4.06341    -5.09597     6.14214
  in kB     -25.31834   -25.65505   -22.73693     2.88648    -3.61997     4.36312
  external pressure =      -24.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -5.75 kB
  Total+kin.    -8.130      -8.833      -0.299       5.367      -2.670       6.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.77692652 eV

  energy  without entropy=    -1436.79716172  energy(sigma->0) =    -1436.78367159
 
 d Force = 0.5977156E+00[ 0.462E+00, 0.733E+00]  d Energy = 0.5977927E+00-0.771E-04
 d Force =-0.1333820E+01[-0.323E+01, 0.563E+00]  d Ewald  =-0.1334304E+01 0.484E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9925
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.776927  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.378239 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5227: real time    0.7052
    FEWALD:  cpu time    0.0076: real time    0.0080

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4638.09       4582.97

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4531: real time   15.9363


--------------------------------------- Iteration   4240(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6290: real time    3.6294
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7575: real time    3.7868

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5929116E+00  (-0.4486657E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6241006 magnetization 

  free energy =  -0.143736979406E+04  energy without entropy=  -0.143739359694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4240(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0953
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6936: real time    3.6938
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8826

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7482699E-02  (-0.8173626E-02)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6182936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.0872  2.0872  1.7337  1.7337  1.6375  1.6375  1.1966  1.1966  1.0169  1.0169
  0.8232  0.8232  0.8106  0.7433  0.7433  0.6526  0.6526  0.4864  0.4864  0.4660
  0.4660  0.4185  0.4185  0.2628  0.2628  0.3038  0.3038  0.2712  0.4974  0.3746
  0.3746  0.4477  0.4015  0.4015  0.3796  0.3796

  free energy =  -0.143737727676E+04  energy without entropy=  -0.143740112409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4240(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0615: real time    0.1037
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4678: real time    3.4681
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6226: real time    3.6668

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3515321E-03  (-0.4944001E-03)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6205012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.0836  2.0836  1.7405  1.7405  1.6587  1.6587  1.2445  1.2445  1.0706  0.9764
  0.8263  0.8263  0.7471  0.7471  0.7921  0.6365  0.6365  0.4839  0.4839  0.5896
  0.4603  0.4603  0.2816  0.2816  0.4192  0.4192  0.2651  0.2651  0.4837  0.4046
  0.4046  0.3000  0.3297  0.3752  0.3752  0.3996  0.3996

  free energy =  -0.143737762829E+04  energy without entropy=  -0.143740178482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4240(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0777
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2181: real time    2.2183
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2793: real time    2.3243

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2856695E-04  (-0.5755226E-04)
 number of electron     896.0000451 magnetization 
 augmentation part      199.6205012 magnetization 

  free energy =  -0.143737765686E+04  energy without entropy=  -0.143740160149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0632: real time    0.1128
    FORHAR:  cpu time    0.0403: real time    0.0446
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0445
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.40106-17195.86732-17043.48117   -88.55032  -464.57850  -183.30216
  Hartree  2477.32402  2575.07690  2688.86847   -83.90223  -378.38412  -178.70243
  E(xc)   -3987.60923 -3989.00172 -3989.49350     1.02950    -0.86666     2.53616
  Local    2476.01875  2318.59589  2057.30119   174.90600   847.77658   358.48287
  n-local -2677.53343 -2677.53343 -2677.53343     0.00000     0.00000     0.00000
  augment  1409.30177  1409.30177  1409.30177     0.00000     0.00000     0.00000
  Kinetic 10490.42232 10496.98098 10496.59088     0.21274    -9.49155     7.33069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.10834   -38.07840   -34.07726     3.69569    -5.54425     6.34513
  in kB     -26.36022   -27.04931   -24.20706     2.62526    -3.93840     4.50731
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -7.05 kB
  Total+kin.    -9.110     -10.127      -1.928       5.315      -2.934       6.492


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.37765686 eV

  energy  without entropy=    -1437.40160149  energy(sigma->0) =    -1437.38563840
 
 d Force = 0.6006981E+00[ 0.464E+00, 0.737E+00]  d Energy = 0.6007303E+00-0.322E-04
 d Force =-0.1189002E+01[-0.307E+01, 0.695E+00]  d Ewald  =-0.1189419E+01 0.417E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.2647


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9924
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0347

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.377657  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.978969 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5422: real time    0.6300
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36865.97 KBytes
  max/ min on nodes  :       4635.28       4581.70

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4748: real time   16.1669


--------------------------------------- Iteration   4241(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.1022
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7369: real time    3.7372
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    3.9306

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5890824E+00  (-0.5466351E-02)
 number of electron     896.0000384 magnetization 
 augmentation part      199.5975315 magnetization 

  free energy =  -0.143796671066E+04  energy without entropy=  -0.143799497746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4241(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0821
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6244: real time    3.6253
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.8007

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8489752E-02  (-0.9208544E-02)
 number of electron     896.0000385 magnetization 
 augmentation part      199.5939957 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.0798  2.0798  1.7165  1.7165  1.6822  1.6822  1.3349  1.3349  1.1225  0.8722
  0.8722  0.9421  0.9421  0.7901  0.7901  0.7030  0.4767  0.4767  0.6137  0.6137
  0.5400  0.5400  0.4501  0.4501  0.2424  0.2424  0.2510  0.4092  0.4092  0.3235
  0.3235  0.4687  0.4617  0.3656  0.3656  0.4049  0.4049  0.3623  0.3623

  free energy =  -0.143797520041E+04  energy without entropy=  -0.143800358585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4241(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0717
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5047: real time    3.5050
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6342: real time    3.6706

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4175588E-03  (-0.5456555E-03)
 number of electron     896.0000385 magnetization 
 augmentation part      199.5942823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.0943  1.8436  1.8436  1.7530  1.7530  1.3617  1.3617  0.9151  0.9151  1.0408
  0.9435  0.9435  0.7131  0.7131  0.7413  0.4907  0.4907  0.5234  0.5234  0.5132
  0.5132  0.5155  0.3948  0.3948  0.3581  0.3581  0.2828  0.3083  0.3083  0.3920
  0.3920  0.4072  0.3045  0.3409  0.3607

  free energy =  -0.143797561797E+04  energy without entropy=  -0.143800393152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4241(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0713
    SETDIJ:  cpu time    0.0255: real time    0.0267
     EDDAV:  cpu time    2.2469: real time    2.2472
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3108: real time    2.3471

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3343879E-04  (-0.6439367E-04)
 number of electron     896.0000385 magnetization 
 augmentation part      199.5942823 magnetization 

  free energy =  -0.143797565141E+04  energy without entropy=  -0.143800414861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.59932-17193.95903-17052.18553   -84.87706  -461.78837  -172.65612
  Hartree  2482.31618  2577.69726  2683.01114   -79.61001  -375.04575  -169.76054
  E(xc)   -3986.97528 -3988.59939 -3988.90564     1.21971    -0.75891     2.72524
  Local    2462.11159  2312.94299  2070.13074   166.57634   840.79599   338.27004
  n-local -2676.37625 -2676.37625 -2676.37625     0.00000     0.00000     0.00000
  augment  1409.30609  1409.30609  1409.30609     0.00000     0.00000     0.00000
  Kinetic 10488.28314 10494.55011 10494.49096    -0.01878    -9.14986     7.91189
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.56533   -40.06971   -36.15997     3.29019    -5.94690     6.49050
  in kB     -27.39520   -28.46385   -25.68653     2.33722    -4.22443     4.61058
  external pressure =      -27.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -8.36 kB
  Total+kin.   -10.077     -11.458      -3.559       5.224      -3.160       6.784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.97565141 eV

  energy  without entropy=    -1438.00414861  energy(sigma->0) =    -1437.98515048
 
 d Force = 0.5983454E+00[ 0.461E+00, 0.735E+00]  d Energy = 0.5979946E+00 0.351E-03
 d Force =-0.1005403E+01[-0.288E+01, 0.870E+00]  d Ewald  =-0.1005739E+01 0.336E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9925
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.975651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.576964 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5421: real time    0.7711
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4634.58       4583.95

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5427: real time   16.0417


--------------------------------------- Iteration   4242(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0667
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.8189: real time    3.8192
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    3.9504: real time    4.0091

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5810683E+00  (-0.6228846E-02)
 number of electron     896.0000328 magnetization 
 augmentation part      199.5720155 magnetization 

  free energy =  -0.143855668627E+04  energy without entropy=  -0.143858984133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4242(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0907
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6267: real time    3.6271
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7662: real time    3.7927

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8610615E-02  (-0.9288474E-02)
 number of electron     896.0000328 magnetization 
 augmentation part      199.5692516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7758
  2.1226  1.9509  1.9509  1.7140  1.7140  1.3250  1.3250  1.2806  0.9840  0.9840
  0.9249  0.9249  0.7716  0.7716  0.8374  0.6018  0.6018  0.4135  0.4135  0.5206
  0.5206  0.5350  0.4400  0.4400  0.3587  0.3587  0.3142  0.3142  0.2801  0.3005
  0.4295  0.4295  0.3245  0.3382  0.4087  0.4087  0.3719

  free energy =  -0.143856529688E+04  energy without entropy=  -0.143859856638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4242(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0632
    SETDIJ:  cpu time    0.0258: real time    0.0263
     EDDAV:  cpu time    3.4413: real time    3.4416
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5708: real time    3.6000

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4463512E-03  (-0.5456848E-03)
 number of electron     896.0000328 magnetization 
 augmentation part      199.5693625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7661
  2.1281  1.9810  1.9810  1.6940  1.6940  1.3483  1.2736  1.2736  0.9977  0.9977
  0.9172  0.9172  0.7991  0.7991  0.8501  0.6259  0.6259  0.5115  0.5115  0.4118
  0.4118  0.5359  0.4054  0.4054  0.2535  0.2535  0.4234  0.4234  0.3221  0.3221
  0.4109  0.4109  0.3295  0.3295  0.3403  0.3403  0.4385  0.4178

  free energy =  -0.143856574323E+04  energy without entropy=  -0.143859881824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4242(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0622
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2806: real time    2.2809
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3428: real time    2.3700

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3389052E-04  (-0.6106277E-04)
 number of electron     896.0000328 magnetization 
 augmentation part      199.5693625 magnetization 

  free energy =  -0.143856577713E+04  energy without entropy=  -0.143859887234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5566: real time    0.5576
    STRESS:  cpu time    0.1962: real time    0.1963
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17234.28647-17191.37199-17061.29027   -81.52838  -458.69401  -161.10981
  Hartree  2487.33746  2580.41523  2676.43264   -75.65356  -371.53758  -160.44765
  E(xc)   -3986.35468 -3988.19281 -3988.32263     1.38739    -0.65044     2.88986
  Local    2448.58296  2306.54902  2084.12312   158.98826   833.33206   316.91178
  n-local -2675.20128 -2675.20128 -2675.20128     0.00000     0.00000     0.00000
  augment  1409.31199  1409.31199  1409.31199     0.00000     0.00000     0.00000
  Kinetic 10486.24758 10492.07223 10492.40128    -0.30908    -8.74075     8.37280
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.99391   -42.04910   -38.17663     2.88463    -6.29072     6.61698
  in kB     -28.41000   -29.86992   -27.11908     2.04912    -4.46867     4.70042
  external pressure =      -28.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.82 kB
  total pressure  =     -9.65 kB
  Total+kin.   -11.017     -12.798      -5.138       5.118      -3.344       7.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.56577713 eV

  energy  without entropy=    -1438.59887234  energy(sigma->0) =    -1438.57680886
 
 d Force = 0.5904427E+00[ 0.453E+00, 0.728E+00]  d Energy = 0.5901257E+00 0.317E-03
 d Force =-0.7947859E+00[-0.266E+01, 0.107E+01]  d Ewald  =-0.7950404E+00 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9926
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.565777  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.167090 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5290: real time    0.6237
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36867.94 KBytes
  max/ min on nodes  :       4638.94       4588.31

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5598: real time   15.8937


--------------------------------------- Iteration   4243(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0729
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7952: real time    3.7957
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9222: real time    3.9600

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.5666973E+00  (-0.7213837E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5477724 magnetization 

  free energy =  -0.143913244052E+04  energy without entropy=  -0.143917026787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4243(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1068
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6133: real time    3.6136
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time    3.7480: real time    3.8168

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9686197E-02  (-0.1034176E-01)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5432848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.1384  1.9460  1.9460  1.9386  1.4023  1.4023  1.1139  1.1139  0.8806  0.8806
  0.9169  0.9169  0.7305  0.7305  0.5847  0.5847  0.4287  0.4287  0.5186  0.5186
  0.2171  0.3880  0.3880  0.4293  0.4293  0.4893  0.2970  0.2970  0.3522  0.3522
  0.4026  0.4026  0.4311  0.3754  0.3754

  free energy =  -0.143914212672E+04  energy without entropy=  -0.143918023780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4243(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.4492: real time    3.4495
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5910: real time    3.6145

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4611010E-03  (-0.6148756E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5451922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7574
  2.1756  1.9190  1.9190  1.9364  1.3939  1.3939  1.1236  1.1236  0.8609  0.8609
  0.9177  0.9177  0.7925  0.7925  0.5925  0.5925  0.4539  0.4539  0.5227  0.5227
  0.2117  0.5185  0.3944  0.3944  0.4273  0.4273  0.3001  0.3001  0.3465  0.3465
  0.3541  0.4102  0.4027  0.4027  0.3824  0.3824

  free energy =  -0.143914258782E+04  energy without entropy=  -0.143918052740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4243(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2862: real time    2.2864
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3491: real time    2.3758

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3610926E-04  (-0.6977633E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.5451922 magnetization 

  free energy =  -0.143914262393E+04  energy without entropy=  -0.143918071487E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.34427-17188.24428-17070.78976   -78.47005  -455.30890  -148.79571
  Hartree  2492.52154  2583.56988  2669.66568   -72.16893  -367.87075  -150.65493
  E(xc)   -3985.73737 -3987.77368 -3987.74053     1.53123    -0.54153     3.03167
  Local    2435.28647  2299.27118  2098.77741   152.26115   825.46252   294.44920
  n-local -2674.03266 -2674.03266 -2674.03266     0.00000     0.00000     0.00000
  augment  1409.34269  1409.34269  1409.34269     0.00000     0.00000     0.00000
  Kinetic 10484.33266 10489.58701 10490.34233    -0.67086    -8.28335     8.68302
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.26242   -43.91134   -40.06632     2.48253    -6.54201     6.71325
  in kB     -29.31110   -31.19278   -28.46144     1.76349    -4.64717     4.76881
  external pressure =      -29.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =    -10.84 kB
  Total+kin.   -11.837     -14.071      -6.619       4.997      -3.464       7.219


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.14262393 eV

  energy  without entropy=    -1439.18071487  energy(sigma->0) =    -1439.15532091
 
 d Force = 0.5772773E+00[ 0.439E+00, 0.716E+00]  d Energy = 0.5768468E+00 0.430E-03
 d Force =-0.5702520E+00[-0.244E+01, 0.130E+01]  d Ewald  =-0.5704151E+00 0.163E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9927
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.142624  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.743937 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5238: real time    0.6258
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4641.47       4589.72

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5310: real time   15.9033


--------------------------------------- Iteration   4244(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0707
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7045: real time    3.7048
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0608
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8315: real time    3.8675

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5494958E+00  (-0.5175483E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5253892 magnetization 

  free energy =  -0.143969208366E+04  energy without entropy=  -0.143973506240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4244(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0733
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6502: real time    3.6505
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7785: real time    3.8169

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8598179E-02  (-0.9252389E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5204842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.2074  1.9488  1.9488  1.9495  1.3821  1.3821  1.1046  1.1046  0.9185  0.9185
  0.9266  0.9266  0.7303  0.7303  0.8070  0.8070  0.4429  0.4429  0.5083  0.5083
  0.5294  0.5294  0.3654  0.3654  0.4843  0.4843  0.2386  0.4051  0.4051  0.2916
  0.2916  0.4618  0.3373  0.3373  0.3724  0.3724  0.3929  0.3929

  free energy =  -0.143970068184E+04  energy without entropy=  -0.143974347447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4244(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0780
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.4697: real time    3.4700
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6001: real time    3.6448

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4045185E-03  (-0.5147403E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5213495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7612
  2.2109  1.9584  1.9584  1.9606  1.4327  1.4327  1.1375  1.1375  1.0209  1.0209
  0.7742  0.7742  0.9048  0.9048  0.8159  0.8159  0.5554  0.5554  0.4277  0.4277
  0.5120  0.5120  0.3504  0.3504  0.5135  0.5135  0.2444  0.2444  0.4090  0.4090
  0.4616  0.3197  0.3197  0.4146  0.4146  0.3585  0.3585  0.3764  0.3764

  free energy =  -0.143970108635E+04  energy without entropy=  -0.143974400850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4244(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0660
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2037: real time    2.2039
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2761: real time    2.2954

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3073895E-04  (-0.5817618E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.5213495 magnetization 

  free energy =  -0.143970111709E+04  energy without entropy=  -0.143974397842E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5545: real time    0.5546
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0630: real time    0.0630
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17220.64311-17184.71429-17080.67247   -75.66393  -451.64699  -135.85763
  Hartree  2497.59124  2586.78360  2662.15758   -69.10372  -364.06303  -140.60998
  E(xc)   -3985.13684 -3987.35391 -3987.16771     1.65136    -0.43709     3.14932
  Local    2422.27672  2291.52142  2114.57248   146.30118   817.24240   271.26083
  n-local -2672.85116 -2672.85116 -2672.85116     0.00000     0.00000     0.00000
  augment  1409.38528  1409.38528  1409.38528     0.00000     0.00000     0.00000
  Kinetic 10482.54390 10487.11478 10488.28690    -1.09209    -7.78232     8.83089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.46545   -45.74576   -41.92057     2.09279    -6.68703     6.77344
  in kB     -30.16568   -32.49587   -29.77862     1.48663    -4.75019     4.81157
  external pressure =      -30.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =    -12.00 kB
  Total+kin.   -12.605     -15.341      -8.068       4.865      -3.514       7.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.70111709 eV

  energy  without entropy=    -1439.74397842  energy(sigma->0) =    -1439.71540420
 
 d Force = 0.5589913E+00[ 0.420E+00, 0.698E+00]  d Energy = 0.5584932E+00 0.498E-03
 d Force =-0.3482663E+00[-0.222E+01, 0.152E+01]  d Ewald  =-0.3483510E+00 0.847E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1617


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9930
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.701117  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.302430 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5195: real time    0.6337
    FEWALD:  cpu time    0.0076: real time    0.0081

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4638.52       4591.27

    ORTHCH:  cpu time    0.2484: real time    0.2484
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4045: real time   15.8016


--------------------------------------- Iteration   4245(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0831
    SETDIJ:  cpu time    0.0244: real time    0.0280
     EDDAV:  cpu time    3.6394: real time    3.6397
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.7681: real time    3.8174

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5285778E+00  (-0.3879958E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.5023311 magnetization 

  free energy =  -0.144022966414E+04  energy without entropy=  -0.144027718769E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4245(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6620: real time    3.6623
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8230

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6608240E-02  (-0.7228401E-02)
 number of electron     895.9999842 magnetization 
 augmentation part      199.4986218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  2.2097  1.9617  1.9617  1.7381  1.3312  1.3312  1.2965  1.0924  1.0924  0.9216
  0.9216  0.7869  0.7869  0.5838  0.5838  0.6598  0.6598  0.5621  0.5621  0.4376
  0.4376  0.2287  0.4435  0.4435  0.3824  0.3824  0.3198  0.3198  0.2839  0.3055
  0.3353  0.4243  0.4243  0.3857  0.3857  0.3993

  free energy =  -0.144023627238E+04  energy without entropy=  -0.144028384499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4245(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0736
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3444: real time    3.3448
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4783: real time    3.5132

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2889376E-03  (-0.4169861E-03)
 number of electron     895.9999842 magnetization 
 augmentation part      199.4983941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.1981  1.9518  1.9518  1.7381  1.5168  1.2134  1.2134  1.1493  1.1493  1.0099
  1.0099  0.8026  0.8026  0.5707  0.5707  0.7167  0.6608  0.6201  0.6201  0.4371
  0.4371  0.2301  0.3908  0.3908  0.4484  0.4484  0.2817  0.3147  0.3147  0.3178
  0.3908  0.3908  0.3900  0.3900  0.4097  0.4097  0.3834

  free energy =  -0.144023656132E+04  energy without entropy=  -0.144028426459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4245(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0817
    SETDIJ:  cpu time    0.0259: real time    0.0267
     EDDAV:  cpu time    2.1883: real time    2.1885
       DOS:  cpu time    0.0018: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    2.2625: real time    2.3027

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2728059E-04  (-0.4739893E-04)
 number of electron     895.9999842 magnetization 
 augmentation part      199.4983941 magnetization 

  free energy =  -0.144023658860E+04  energy without entropy=  -0.144028425508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5682: real time    0.5684
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.05263-17180.91337-17090.92029   -73.07181  -447.72037  -122.44605
  Hartree  2502.73607  2589.98159  2654.25184   -66.49396  -360.00630  -130.43763
  E(xc)   -3984.55613 -3986.93159 -3986.60642     1.74388    -0.33850     3.24571
  Local    2409.24737  2283.49805  2131.14468   141.07877   808.56449   247.66263
  n-local -2671.65822 -2671.65822 -2671.65822     0.00000     0.00000     0.00000
  augment  1409.44745  1409.44745  1409.44745     0.00000     0.00000     0.00000
  Kinetic 10480.90908 10484.71285 10486.30192    -1.54166    -7.24259     8.79501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.55850   -47.49472   -43.67051     1.71521    -6.74326     6.81967
  in kB     -30.94213   -33.73826   -31.02171     1.21842    -4.79013     4.84441
  external pressure =      -31.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =    -13.10 kB
  Total+kin.   -13.290     -16.566      -9.434       4.718      -3.509       7.427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.23658860 eV

  energy  without entropy=    -1440.28425508  energy(sigma->0) =    -1440.25247743
 
 d Force = 0.5357341E+00[ 0.396E+00, 0.675E+00]  d Energy = 0.5354715E+00 0.263E-03
 d Force =-0.1431691E+00[-0.202E+01, 0.174E+01]  d Ewald  =-0.1431888E+00 0.197E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1160


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9933
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.236589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.837901 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5302: real time    0.6036
    FEWALD:  cpu time    0.0086: real time    0.0096

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4635.00       4593.09

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.2465: real time   15.6006


--------------------------------------- Iteration   4246(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7120: real time    3.7124
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0021: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8393: real time    3.8685

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5012731E+00  (-0.3724037E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.4805706 magnetization 

  free energy =  -0.144073783441E+04  energy without entropy=  -0.144078962450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4246(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0761
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6745: real time    3.6748
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8050: real time    3.8457

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6221415E-02  (-0.6973002E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.4768129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.2084  1.9905  1.9905  1.7571  1.4428  1.4428  1.4592  1.2528  1.2528  1.0219
  1.0219  0.8712  0.8712  0.7524  0.7524  0.7689  0.5620  0.5620  0.6936  0.4501
  0.4501  0.2317  0.3832  0.3832  0.4769  0.4769  0.4459  0.4459  0.4253  0.4253
  0.2791  0.3173  0.3173  0.3343  0.3343  0.3805  0.3805  0.3949  0.3949

  free energy =  -0.144074405582E+04  energy without entropy=  -0.144079579291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4246(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0760
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4015: real time    3.4038
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5315: real time    3.5738

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2898246E-03  (-0.4115731E-03)
 number of electron     895.9999698 magnetization 
 augmentation part      199.4763940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.1466  1.9741  1.6255  1.6255  1.5573  1.5573  1.1930  1.1930  1.0008  1.0008
  0.9854  0.8232  0.6832  0.6832  0.6629  0.6629  0.5141  0.5141  0.5400  0.5400
  0.2449  0.4511  0.4511  0.3701  0.3701  0.2757  0.2976  0.4353  0.4353  0.3930
  0.3930  0.3550  0.3550  0.3885  0.3885

  free energy =  -0.144074434565E+04  energy without entropy=  -0.144079598108E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4246(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0788
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4025: real time    2.4027
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4652: real time    2.5090

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2984861E-04  (-0.7225421E-04)
 number of electron     895.9999698 magnetization 
 augmentation part      199.4763940 magnetization 

  free energy =  -0.144074437549E+04  energy without entropy=  -0.144079615876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5589: real time    0.5593
    STRESS:  cpu time    0.1959: real time    0.1959
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17207.44503-17176.96119-17101.50666   -70.65570  -443.53875  -108.71294
  Hartree  2508.53534  2593.13866  2646.17380   -64.17449  -356.07592  -120.26808
  E(xc)   -3984.02646 -3986.53439 -3986.07628     1.80621    -0.24819     3.31916
  Local    2395.57881  2275.46969  2148.37758   136.35875   799.87768   223.88863
  n-local -2670.43567 -2670.43567 -2670.43567     0.00000     0.00000     0.00000
  augment  1409.48256  1409.48256  1409.48256     0.00000     0.00000     0.00000
  Kinetic 10479.40083 10482.32382 10484.27064    -1.98614    -6.66576     8.58069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.54110   -49.14800   -45.34551     1.34864    -6.65093     6.80747
  in kB     -31.64014   -34.91268   -32.21155     0.95801    -4.72454     4.83574
  external pressure =      -32.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =    -14.12 kB
  Total+kin.   -13.894     -17.740     -10.738       4.555      -3.407       7.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.74437549 eV

  energy  without entropy=    -1440.79615876  energy(sigma->0) =    -1440.76163658
 
 d Force = 0.5079729E+00[ 0.368E+00, 0.648E+00]  d Energy = 0.5077869E+00 0.186E-03
 d Force = 0.2687787E-01[-0.186E+01, 0.192E+01]  d Ewald  = 0.2691950E-01-0.416E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9936
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.744375  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.345688 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5310: real time    0.6569
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4630.36       4596.19

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5840: real time   15.9600


--------------------------------------- Iteration   4247(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0804
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7364: real time    3.7370
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8638: real time    3.9080

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4684636E+00  (-0.4032899E-02)
 number of electron     895.9999703 magnetization 
 augmentation part      199.4579836 magnetization 

  free energy =  -0.144121280920E+04  energy without entropy=  -0.144126704866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4247(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0813
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6773: real time    3.6776
       DOS:  cpu time    0.0019: real time    0.0051
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8527

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6794133E-02  (-0.7528578E-02)
 number of electron     895.9999703 magnetization 
 augmentation part      199.4507878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.2419  2.0688  1.6739  1.6739  1.6759  1.3119  1.3119  1.3541  0.9877  0.9877
  1.0529  0.9168  0.9168  0.8517  0.6326  0.6326  0.6218  0.4907  0.4907  0.5196
  0.2462  0.4227  0.4227  0.4006  0.4006  0.2896  0.2896  0.4336  0.4336  0.3957
  0.3957  0.3632  0.3632  0.3336  0.4251  0.3666  0.3906

  free energy =  -0.144121960334E+04  energy without entropy=  -0.144127404491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4247(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4340: real time    3.4485
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0701: real time    0.0703
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5730: real time    3.6322

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2732028E-03  (-0.4432767E-03)
 number of electron     895.9999703 magnetization 
 augmentation part      199.4525757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.2093  1.9885  1.7078  1.7078  1.7035  1.4114  1.3306  1.3306  0.9671  0.9671
  1.0529  0.9489  0.9489  0.8480  0.6275  0.6275  0.5325  0.5325  0.6175  0.4538
  0.4538  0.2453  0.3514  0.3514  0.5241  0.4340  0.4340  0.2895  0.2895  0.4511
  0.3436  0.3436  0.4069  0.4069  0.3891  0.3891  0.4087  0.4087

  free energy =  -0.144121987654E+04  energy without entropy=  -0.144127428520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4247(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0968
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.1627: real time    2.1630
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2352: real time    2.2768

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1080828E-04  (-0.4712371E-04)
 number of electron     895.9999703 magnetization 
 augmentation part      199.4525757 magnetization 

  free energy =  -0.144121988735E+04  energy without entropy=  -0.144127430776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17200.69980-17172.96045-17112.39689   -68.38065  -439.10978   -94.80736
  Hartree  2514.61880  2596.36082  2637.27688   -62.36343  -352.33337  -110.10584
  E(xc)   -3983.54785 -3986.16034 -3985.58266     1.83794    -0.16556     3.37064
  Local    2381.47025  2267.32391  2166.79215   132.29468   791.31656   200.10199
  n-local -2669.23655 -2669.23655 -2669.23655     0.00000     0.00000     0.00000
  augment  1409.48095  1409.48095  1409.48095     0.00000     0.00000     0.00000
  Kinetic 10478.05944 10480.02327 10482.32517    -2.39099    -6.08434     8.19133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.48625   -50.79987   -46.97243     0.99755    -6.37650     6.75077
  in kB     -32.31153   -36.08610   -33.36725     0.70862    -4.52960     4.79546
  external pressure =      -33.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =    -15.13 kB
  Total+kin.   -14.470     -18.927     -11.998       4.377      -3.185       7.364


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.21988735 eV

  energy  without entropy=    -1441.27430776  energy(sigma->0) =    -1441.23802749
 
 d Force = 0.4759195E+00[ 0.336E+00, 0.616E+00]  d Energy = 0.4755119E+00 0.408E-03
 d Force = 0.1440416E+00[-0.176E+01, 0.205E+01]  d Ewald  = 0.1441363E+00-0.947E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.219887  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.821200 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5278: real time    0.5994
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4626.98       4592.67

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4250: real time   15.8795


--------------------------------------- Iteration   4248(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1395
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7534: real time    3.7538
       DOS:  cpu time    0.0019: real time    0.0381
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8844: real time    4.0205

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4308772E+00  (-0.4032158E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4323862 magnetization 

  free energy =  -0.144165075371E+04  energy without entropy=  -0.144170602825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4248(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1697
    SETDIJ:  cpu time    0.0251: real time    0.0263
     EDDAV:  cpu time    3.6881: real time    3.6885
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8157: real time    3.9530

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6977826E-02  (-0.7728020E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4317082 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1172  2.1172  2.0929  1.7305  1.2286  1.2286  1.1359  1.1359  1.0501  1.0501
  0.7706  0.7706  0.8368  0.8368  0.5077  0.5077  0.6443  0.6443  0.6501  0.2967
  0.2967  0.3997  0.3997  0.4264  0.4264  0.4505  0.4505  0.4484  0.4484  0.2673
  0.3668  0.3668  0.3120  0.3381  0.3292

  free energy =  -0.144165773153E+04  energy without entropy=  -0.144171311095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4248(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0792
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4172: real time    3.4175
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5528: real time    3.5897

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2991235E-03  (-0.4564472E-03)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4320037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7780
  2.1547  2.1547  2.0713  1.7751  1.2632  1.2632  1.0722  1.0722  1.1247  1.1247
  0.9823  0.9823  0.7123  0.7123  0.8449  0.4957  0.4957  0.6493  0.6493  0.3017
  0.3017  0.3998  0.3998  0.4549  0.4549  0.4267  0.4267  0.4667  0.2664  0.4023
  0.4023  0.3359  0.3359  0.3243  0.3279  0.3789

  free energy =  -0.144165803066E+04  energy without entropy=  -0.144171322722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4248(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0799
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1825: real time    2.1827
       DOS:  cpu time    0.0019: real time    0.2943
    --------------------------------------------
      LOOP:  cpu time    2.2447: real time    2.5827

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.9543808E-05  (-0.5159146E-04)
 number of electron     895.9999802 magnetization 
 augmentation part      199.4320037 magnetization 

  free energy =  -0.144165804020E+04  energy without entropy=  -0.144171338461E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.70794-17168.99263-17123.54783   -66.21534  -434.43982   -80.87025
  Hartree  2520.79844  2599.79341  2628.24124   -60.84229  -348.45433  -100.26054
  E(xc)   -3983.09493 -3985.78863 -3985.09739     1.83974    -0.08993     3.40551
  Local    2367.09258  2259.08002  2185.71020   128.68116   782.48963   176.83020
  n-local -2668.12508 -2668.12508 -2668.12508     0.00000     0.00000     0.00000
  augment  1409.53307  1409.53307  1409.53307     0.00000     0.00000     0.00000
  Kinetic 10476.95159 10477.86278 10480.51770    -2.71463    -5.50720     7.62536
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.18376   -52.26855   -48.39957     0.74864    -6.00165     6.73028
  in kB     -32.80701   -37.12939   -34.38103     0.53180    -4.26332     4.78091
  external pressure =      -34.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -15.99 kB
  Total+kin.   -14.870     -19.997     -13.105       4.245      -2.901       7.290


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.65804020 eV

  energy  without entropy=    -1441.71338461  energy(sigma->0) =    -1441.67648834
 
 d Force = 0.4388543E+00[ 0.298E+00, 0.580E+00]  d Energy = 0.4381529E+00 0.701E-03
 d Force = 0.1911648E+00[-0.174E+01, 0.212E+01]  d Ewald  = 0.1912706E+00-0.106E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.658040  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.259353 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5309: real time    0.5889
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4621.92       4595.06

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4445: real time   16.4055


--------------------------------------- Iteration   4249(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.1175
    SETDIJ:  cpu time    0.0254: real time    0.0266
     EDDAV:  cpu time    3.7212: real time    3.7215
       DOS:  cpu time    0.0021: real time    0.0153
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8484: real time    3.9474

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3877320E+00  (-0.4450251E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4204400 magnetization 

  free energy =  -0.144204576266E+04  energy without entropy=  -0.144209962776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4249(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0942
    SETDIJ:  cpu time    0.0254: real time    0.0388
     EDDAV:  cpu time    3.6896: real time    3.7132
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8189: real time    3.9154

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7875152E-02  (-0.8527147E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4164302 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.2088  2.2088  2.0848  1.9008  1.2099  1.2099  1.1851  1.1851  1.1368  1.1368
  0.9743  0.9743  0.9116  0.7254  0.7254  0.7526  0.5305  0.5305  0.5743  0.3160
  0.3160  0.4779  0.4779  0.5036  0.5036  0.3768  0.3768  0.4265  0.4265  0.2648
  0.4259  0.4259  0.3490  0.3490  0.3168  0.3314  0.3576  0.3739

  free energy =  -0.144205363781E+04  energy without entropy=  -0.144210749225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4249(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0786
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4486: real time    3.4494
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5937: real time    3.6228

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3361453E-03  (-0.4712277E-03)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4155215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.1973  2.1973  2.0083  2.0083  1.3932  1.2876  1.2876  1.1130  1.1130  1.0501
  0.9803  0.9803  0.9197  0.6534  0.6534  0.6881  0.6881  0.7082  0.6511  0.5000
  0.5000  0.3137  0.3137  0.3675  0.3675  0.4181  0.4181  0.4985  0.2737  0.4279
  0.4279  0.4180  0.4180  0.3054  0.3567  0.3567  0.4125  0.3307  0.3810

  free energy =  -0.144205397395E+04  energy without entropy=  -0.144210777522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4249(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0973
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1804: real time    2.1806
       DOS:  cpu time    0.0018: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    2.2445: real time    2.3082

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3449517E-04  (-0.4971734E-04)
 number of electron     895.9999920 magnetization 
 augmentation part      199.4155215 magnetization 

  free energy =  -0.144205400845E+04  energy without entropy=  -0.144210774891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5692: real time    0.5695
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0642: real time    0.0646
    FORHAR:  cpu time    0.0393: real time    0.0433
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17186.38122-17165.11684-17134.90693   -64.13616  -429.53207   -67.03344
  Hartree  2527.23235  2603.25584  2618.83441   -59.44784  -344.98435   -90.59083
  E(xc)   -3982.69125 -3985.44098 -3984.64093     1.81023    -0.02032     3.42375
  Local    2352.21519  2250.97046  2205.32203   125.28819   773.98673   154.00675
  n-local -2667.07027 -2667.07027 -2667.07027     0.00000     0.00000     0.00000
  augment  1409.59484  1409.59484  1409.59484     0.00000     0.00000     0.00000
  Kinetic 10476.04924 10475.81337 10478.82964    -2.93912    -4.97203     6.92606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.68260   -53.62506   -49.66867     0.57530    -5.52204     6.73229
  in kB     -33.16137   -38.09300   -35.28255     0.40867    -3.92262     4.78234
  external pressure =      -35.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -16.74 kB
  Total+kin.   -15.133     -20.999     -14.089       4.141      -2.551       7.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.05400845 eV

  energy  without entropy=    -1442.10774891  energy(sigma->0) =    -1442.07192193
 
 d Force = 0.3963770E+00[ 0.254E+00, 0.538E+00]  d Energy = 0.3959682E+00 0.409E-03
 d Force = 0.1569147E+00[-0.179E+01, 0.211E+01]  d Ewald  = 0.1570015E+00-0.868E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1398


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.5960

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.054008  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.655321 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5369: real time    1.1467
    FEWALD:  cpu time    0.0087: real time    0.0097

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4618.41       4596.19

    ORTHCH:  cpu time    0.2541: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4691: real time   18.2359


--------------------------------------- Iteration   4250(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0671
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7446: real time    3.7450
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8727: real time    3.9015

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3407118E+00  (-0.4735301E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.4044874 magnetization 

  free energy =  -0.144239468578E+04  energy without entropy=  -0.144244381044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4250(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0738
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6390: real time    3.6393
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.8083

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7933780E-02  (-0.8594562E-02)
 number of electron     896.0000000 magnetization 
 augmentation part      199.3973806 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2562  2.2562  2.0796  1.7303  1.3737  1.3737  1.3077  1.3077  1.1288  1.1288
  0.7538  0.7538  0.7941  0.7941  0.7470  0.7470  0.5136  0.5136  0.2381  0.4677
  0.4677  0.5338  0.3260  0.3260  0.4046  0.4046  0.4342  0.4342  0.4507  0.3475
  0.3475  0.3271  0.3271  0.3938  0.3544  0.3544

  free energy =  -0.144240261956E+04  energy without entropy=  -0.144245175760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4250(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0716
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5460: real time    3.5464
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0603
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6757: real time    3.7128

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3515964E-03  (-0.4989175E-03)
 number of electron     896.0000000 magnetization 
 augmentation part      199.3986305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.2403  2.2403  2.0858  1.7313  1.4492  1.4492  1.3377  1.3377  1.1781  1.1781
  0.7470  0.7470  0.7978  0.7978  0.7561  0.7561  0.5339  0.5339  0.5523  0.5081
  0.5081  0.2309  0.4598  0.4068  0.4068  0.3565  0.3565  0.4108  0.4108  0.3192
  0.3192  0.4184  0.3290  0.3290  0.3488  0.3488  0.3634

  free energy =  -0.144240297115E+04  energy without entropy=  -0.144245224553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4250(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0861
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1660: real time    2.1662
       DOS:  cpu time    0.0019: real time    0.2036
    --------------------------------------------
      LOOP:  cpu time    2.2293: real time    2.4897

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2936694E-04  (-0.4903993E-04)
 number of electron     896.0000000 magnetization 
 augmentation part      199.3986305 magnetization 

  free energy =  -0.144240300052E+04  energy without entropy=  -0.144245230103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0588
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5709: real time    0.5711
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17178.65464-17161.37118-17146.41458   -62.12617  -424.39126   -53.41676
  Hartree  2534.36326  2606.29270  2609.11124   -58.48228  -341.30180   -81.36859
  E(xc)   -3982.34635 -3985.13305 -3984.23134     1.74700     0.03989     3.42160
  Local    2336.30523  2243.50279  2225.50803   122.35170   765.18955   131.96702
  n-local -2666.07267 -2666.07267 -2666.07267     0.00000     0.00000     0.00000
  augment  1409.63835  1409.63835  1409.63835     0.00000     0.00000     0.00000
  Kinetic 10475.28813 10473.90108 10477.30712    -3.04782    -4.48369     6.14623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.11016   -54.87344   -50.78533     0.44242    -4.94731     6.74950
  in kB     -33.46509   -38.97980   -36.07577     0.31428    -3.51436     4.79456
  external pressure =      -36.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -17.41 kB
  Total+kin.   -15.350     -21.935     -14.954       4.040      -2.141       7.088


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.40300052 eV

  energy  without entropy=    -1442.45230103  energy(sigma->0) =    -1442.41943402
 
 d Force = 0.3492748E+00[ 0.207E+00, 0.492E+00]  d Energy = 0.3489921E+00 0.283E-03
 d Force = 0.3508262E-01[-0.194E+01, 0.201E+01]  d Ewald  = 0.3515672E-01-0.741E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.403001  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.004313 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5325: real time    0.6816
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4617.84       4593.09

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5078: real time   16.2248


--------------------------------------- Iteration   4251(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0881
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7261: real time    3.7264
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8544: real time    3.9049

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2899921E+00  (-0.4434202E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.3859421 magnetization 

  free energy =  -0.144269296321E+04  energy without entropy=  -0.144273474354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4251(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0696
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    3.6990: real time    3.6993
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8376: real time    3.8677

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7466171E-02  (-0.8099745E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.3829127 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.2289  2.2289  2.0568  1.7983  1.5520  1.5520  1.3243  1.3243  1.1687  1.1687
  0.8725  0.8725  0.7049  0.7049  0.7545  0.7545  0.6691  0.6691  0.5173  0.5173
  0.5092  0.5092  0.2370  0.5133  0.4376  0.4376  0.3523  0.3523  0.4220  0.4220
  0.3302  0.3302  0.4238  0.3513  0.3513  0.3241  0.3241  0.3926  0.3646

  free energy =  -0.144270042938E+04  energy without entropy=  -0.144274228852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4251(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0810
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4446: real time    3.4450
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6174

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3141710E-03  (-0.4098349E-03)
 number of electron     896.0000073 magnetization 
 augmentation part      199.3824528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2991  2.1381  1.8606  1.8606  1.5587  1.5587  1.5139  0.9872  0.9872  0.9001
  0.9001  0.8391  0.8391  0.6492  0.6492  0.5078  0.5078  0.5886  0.5097  0.5097
  0.4362  0.4362  0.3487  0.3487  0.3176  0.3176  0.2697  0.2697  0.2995  0.4785
  0.3927  0.3927  0.3795  0.3795  0.4080

  free energy =  -0.144270074355E+04  energy without entropy=  -0.144274247062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4251(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0679: real time    0.0950
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2092: real time    2.2095
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3044: real time    2.3321

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3142898E-04  (-0.4485534E-04)
 number of electron     896.0000073 magnetization 
 augmentation part      199.3824528 magnetization 

  free energy =  -0.144270077498E+04  energy without entropy=  -0.144274264762E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0372: real time    0.0371
    FORNL :  cpu time    0.5689: real time    0.5692
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.48606-17157.77004-17158.00530   -60.17862  -419.02171   -40.12527
  Hartree  2541.80217  2609.46025  2599.19967   -57.81847  -337.93422   -72.25757
  E(xc)   -3982.05646 -3984.86026 -3983.86200     1.65504     0.09300     3.39701
  Local    2319.72785  2236.11654  2246.07075   119.76970   756.63715   110.43677
  n-local -2665.12337 -2665.12337 -2665.12337     0.00000     0.00000     0.00000
  augment  1409.66215  1409.66215  1409.66215     0.00000     0.00000     0.00000
  Kinetic 10474.69178 10472.13193 10475.97371    -3.06838    -4.06209     5.33287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.41343   -56.01429   -51.71586     0.35927    -4.28787     6.78382
  in kB     -33.68052   -39.79021   -36.73679     0.25521    -3.04592     4.81894
  external pressure =      -36.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -17.99 kB
  Total+kin.   -15.486     -22.801     -15.674       3.949      -1.675       6.960


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.70077498 eV

  energy  without entropy=    -1442.74264762  energy(sigma->0) =    -1442.71473253
 
 d Force = 0.2983169E+00[ 0.156E+00, 0.441E+00]  d Energy = 0.2977745E+00 0.542E-03
 d Force =-0.1794645E+00[-0.218E+01, 0.182E+01]  d Ewald  =-0.1794416E+00-0.228E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1165


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.700775  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.302088 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5374: real time    0.6013
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4619.95       4593.66

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5517: real time   15.9004


--------------------------------------- Iteration   4252(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0903
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7674: real time    3.7677
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8965: real time    3.9492

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2340283E+00  (-0.5432433E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.3736078 magnetization 

  free energy =  -0.144293477190E+04  energy without entropy=  -0.144296600979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4252(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0937
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6838: real time    3.6841
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8138: real time    3.8725

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8441369E-02  (-0.9073390E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.3703042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.3193  2.1110  1.8836  1.8836  1.6496  1.6496  1.4955  0.9932  0.9932  1.0222
  1.0222  0.8430  0.8430  0.7319  0.7319  0.5192  0.5192  0.6314  0.5416  0.5416
  0.5549  0.3241  0.3241  0.4062  0.4062  0.4307  0.4307  0.2691  0.3085  0.3085
  0.3181  0.4422  0.3897  0.3897  0.3852  0.3986  0.3986

  free energy =  -0.144294321326E+04  energy without entropy=  -0.144297500652E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4252(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0720
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4545: real time    3.4548
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time    3.5963: real time    3.6307

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3650254E-03  (-0.4902702E-03)
 number of electron     896.0000159 magnetization 
 augmentation part      199.3709115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.3047  2.1486  1.9061  1.9061  1.6567  1.6567  1.3104  1.1141  1.1141  0.9688
  0.9688  0.8728  0.8728  0.7886  0.7886  0.5741  0.5741  0.4883  0.4883  0.6240
  0.5481  0.5481  0.4068  0.4068  0.3131  0.3131  0.2695  0.4350  0.4350  0.3080
  0.3080  0.3197  0.3863  0.3863  0.4108  0.4108  0.3848  0.3848

  free energy =  -0.144294357829E+04  energy without entropy=  -0.144297496128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4252(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0918
    SETDIJ:  cpu time    0.0250: real time    0.0462
     EDDAV:  cpu time    2.2200: real time    2.2226
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3016: real time    2.3613

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3099116E-04  (-0.4806027E-04)
 number of electron     896.0000159 magnetization 
 augmentation part      199.3709115 magnetization 

  free energy =  -0.144294360928E+04  energy without entropy=  -0.144297509352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.85741-17154.30867-17169.60819   -58.29798  -413.43035   -27.24740
  Hartree  2549.93511  2612.37794  2589.42045   -57.24590  -334.83727   -63.72284
  E(xc)   -3981.81796 -3984.62504 -3983.53398     1.53711     0.13957     3.35202
  Local    2302.18782  2229.31516  2266.69970   117.32782   748.29487    89.95456
  n-local -2664.26308 -2664.26308 -2664.26308     0.00000     0.00000     0.00000
  augment  1409.69485  1409.69485  1409.69485     0.00000     0.00000     0.00000
  Kinetic 10474.19498 10470.51202 10474.86060    -3.01514    -3.71849     4.54908
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.55717   -56.92830   -52.36114     0.30591    -3.55166     6.88543
  in kB     -33.78263   -40.43948   -37.19516     0.21730    -2.52295     4.89112
  external pressure =      -37.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -18.40 kB
  Total+kin.   -15.517     -23.511     -16.181       3.857      -1.157       6.855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.94360928 eV

  energy  without entropy=    -1442.97509352  energy(sigma->0) =    -1442.95410403
 
 d Force = 0.2434612E+00[ 0.100E+00, 0.387E+00]  d Energy = 0.2428343E+00 0.627E-03
 d Force =-0.4873024E+00[-0.251E+01, 0.154E+01]  d Ewald  =-0.4873585E+00 0.561E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1455


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.943609  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.544922 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5312: real time    0.6060
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4620.80       4594.36

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5640: real time   15.9628


--------------------------------------- Iteration   4253(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0709
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7481: real time    3.7484
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8777: real time    3.9095

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1765675E+00  (-0.4764805E-02)
 number of electron     896.0000247 magnetization 
 augmentation part      199.3646892 magnetization 

  free energy =  -0.144312014579E+04  energy without entropy=  -0.144313907449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4253(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6767: real time    3.6771
       DOS:  cpu time    0.0018: real time    0.0040
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8065: real time    3.8437

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7746360E-02  (-0.8336696E-02)
 number of electron     896.0000247 magnetization 
 augmentation part      199.3590794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2523  2.2523  1.7205  1.7205  1.5392  1.5392  1.2094  1.2094  0.7960  0.7960
  0.9103  0.9103  0.8817  0.8817  0.6294  0.6294  0.6270  0.6270  0.1829  0.4356
  0.4356  0.4314  0.4314  0.4539  0.4539  0.4611  0.3001  0.3001  0.3227  0.3227
  0.3712  0.3712  0.4067  0.3637  0.3637

  free energy =  -0.144312789215E+04  energy without entropy=  -0.144314697049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4253(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0765
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3536: real time    3.3539
       DOS:  cpu time    0.0021: real time    1.8948
    CHARGE:  cpu time    0.0567: real time    0.0781
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4823: real time    5.4370

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3554921E-03  (-0.4470693E-03)
 number of electron     896.0000247 magnetization 
 augmentation part      199.3598640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.2473  2.2473  1.7855  1.7855  1.5388  1.3996  1.3996  1.1968  1.1968  0.9638
  0.8596  0.8596  0.8168  0.8168  0.5356  0.5356  0.5661  0.5661  0.6134  0.6134
  0.1790  0.4224  0.4224  0.4627  0.4627  0.3183  0.3183  0.3722  0.3722  0.2935
  0.3068  0.4184  0.4184  0.3688  0.3688  0.4035

  free energy =  -0.144312824764E+04  energy without entropy=  -0.144314715002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4253(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1344
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2066: real time    2.2068
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2701: real time    2.3687

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2935911E-04  (-0.5047637E-04)
 number of electron     896.0000247 magnetization 
 augmentation part      199.3598640 magnetization 

  free energy =  -0.144312827700E+04  energy without entropy=  -0.144314726597E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5567: real time    0.5570
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.77678-17150.96499-17181.14913   -56.49933  -407.62769   -14.85752
  Hartree  2558.30742  2615.35520  2579.47496   -56.88971  -331.82246   -55.53587
  E(xc)   -3981.63565 -3984.43423 -3983.25645     1.39844     0.17814     3.28430
  Local    2284.05029  2222.64872  2287.51525   115.17726   739.94860    70.32079
  n-local -2663.46142 -2663.46142 -2663.46142     0.00000     0.00000     0.00000
  augment  1409.72129  1409.72129  1409.72129     0.00000     0.00000     0.00000
  Kinetic 10473.82041 10469.06211 10473.99951    -2.94538    -3.44678     3.83616
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.60592   -57.70479   -52.78746     0.24128    -2.77018     7.04786
  in kB     -33.81726   -40.99107   -37.49801     0.17140    -1.96782     5.00650
  external pressure =      -37.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -18.71 kB
  Total+kin.   -15.490     -24.126     -16.523       3.734      -0.606       6.771


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.12827700 eV

  energy  without entropy=    -1443.14726597  energy(sigma->0) =    -1443.13460666
 
 d Force = 0.1850905E+00[ 0.416E-01, 0.329E+00]  d Energy = 0.1846677E+00 0.423E-03
 d Force =-0.8827660E+00[-0.293E+01, 0.117E+01]  d Ewald  =-0.8829358E+00 0.170E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.128277  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.729590 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5433: real time    0.6165
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4621.50       4596.33

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4004: real time   17.7243


--------------------------------------- Iteration   4254(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0872
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7144: real time    3.7147
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0599
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8522: real time    3.8934

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1146717E+00  (-0.5012955E-02)
 number of electron     896.0000344 magnetization 
 augmentation part      199.3554928 magnetization 

  free energy =  -0.144324291936E+04  energy without entropy=  -0.144324786866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4254(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0960
    SETDIJ:  cpu time    0.0252: real time    0.0266
     EDDAV:  cpu time    3.6859: real time    3.6862
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8325: real time    3.8776

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8367385E-02  (-0.8940417E-02)
 number of electron     896.0000344 magnetization 
 augmentation part      199.3522881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.2645  2.2645  1.9882  1.7045  1.7045  1.4741  1.4741  1.1909  1.1909  0.9830
  0.9420  0.8153  0.8153  0.6756  0.6756  0.7425  0.7425  0.6737  0.6737  0.1457
  0.5325  0.5325  0.4179  0.4179  0.4452  0.4452  0.3108  0.3108  0.4002  0.4002
  0.3607  0.3607  0.2982  0.3939  0.3939  0.3727  0.3727  0.3963

  free energy =  -0.144325128674E+04  energy without entropy=  -0.144325630262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4254(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0713
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4086: real time    3.4088
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5413: real time    3.5781

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3751200E-03  (-0.4694778E-03)
 number of electron     896.0000344 magnetization 
 augmentation part      199.3523335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.2942  2.2942  1.9648  1.7011  1.7011  1.5369  1.5369  1.1966  1.1966  1.1171
  0.8164  0.8164  0.8157  0.8157  0.7260  0.7260  0.6594  0.6594  0.1436  0.6798
  0.4621  0.4621  0.4432  0.4432  0.5110  0.5110  0.2957  0.2957  0.2819  0.4407
  0.4407  0.3778  0.3778  0.4400  0.4400  0.3307  0.3783  0.3783  0.3928

  free energy =  -0.144325166186E+04  energy without entropy=  -0.144325670233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4254(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0750
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2286: real time    2.2288
       DOS:  cpu time    0.0022: real time    0.0436
    --------------------------------------------
      LOOP:  cpu time    2.3020: real time    2.3735

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3276669E-04  (-0.4894494E-04)
 number of electron     896.0000344 magnetization 
 augmentation part      199.3523335 magnetization 

  free energy =  -0.144325169463E+04  energy without entropy=  -0.144325670214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0638: real time    0.0710
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.27763-17147.70231-17192.55455   -54.80892  -401.63101    -3.01609
  Hartree  2567.01128  2618.41989  2569.05384   -56.67611  -328.97661   -47.82366
  E(xc)   -3981.50059 -3984.28279 -3983.02407     1.24511     0.20607     3.19317
  Local    2265.30459  2216.08352  2308.80907   113.29110   731.66892    51.67967
  n-local -2662.76702 -2662.76702 -2662.76702     0.00000     0.00000     0.00000
  augment  1409.75013  1409.75013  1409.75013     0.00000     0.00000     0.00000
  Kinetic 10473.55939 10467.80630 10473.43494    -2.88483    -3.23504     3.24119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.55131   -58.32375   -52.92913     0.16635    -1.96766     7.27429
  in kB     -33.77846   -41.43075   -37.59865     0.11817    -1.39775     5.16735
  external pressure =      -37.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -18.89 kB
  Total+kin.   -15.401     -24.630     -16.653       3.585      -0.036       6.715


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.25169463 eV

  energy  without entropy=    -1443.25670214  energy(sigma->0) =    -1443.25336380
 
 d Force = 0.1238788E+00[-0.200E-01, 0.268E+00]  d Energy = 0.1234176E+00 0.461E-03
 d Force =-0.1356067E+01[-0.343E+01, 0.715E+00]  d Ewald  =-0.1356326E+01 0.259E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1794


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0180

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.251695  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.853007 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5309: real time    0.6494
    FEWALD:  cpu time    0.0080: real time    0.0095

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4620.94       4596.19

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5832: real time   16.1329


--------------------------------------- Iteration   4255(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0672
    SETDIJ:  cpu time    0.0251: real time    0.0462
     EDDAV:  cpu time    3.7340: real time    3.7869
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8623: real time    3.9673

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5136468E-01  (-0.5711553E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.3510992 magnetization 

  free energy =  -0.144330302654E+04  energy without entropy=  -0.144329358368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4255(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0853
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6223: real time    3.6227
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7656: real time    3.8001

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8555402E-02  (-0.9152798E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.3481770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.3468  2.0898  2.0898  1.5790  1.5790  1.3558  1.3558  1.2648  0.9587  0.9587
  0.8918  0.8918  0.7758  0.7758  0.6452  0.6452  0.6746  0.5369  0.5369  0.2195
  0.4476  0.4476  0.5380  0.5380  0.2713  0.3245  0.3245  0.3523  0.3523  0.4329
  0.4329  0.4233  0.3971  0.3971  0.3813  0.3813

  free energy =  -0.144331158194E+04  energy without entropy=  -0.144330220262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4255(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0748
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3850: real time    3.3853
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5260: real time    3.5562

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3829581E-03  (-0.5055203E-03)
 number of electron     896.0000401 magnetization 
 augmentation part      199.3487120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.3437  2.0886  2.0886  1.7053  1.5085  1.3370  1.3370  1.2781  0.9565  0.9565
  0.8868  0.8868  0.7746  0.7746  0.7231  0.7231  0.6242  0.6242  0.1915  0.5305
  0.5305  0.4464  0.4464  0.3479  0.3479  0.2886  0.3085  0.4834  0.4834  0.3733
  0.3733  0.3955  0.3955  0.4160  0.4160  0.3984  0.4163

  free energy =  -0.144331196490E+04  energy without entropy=  -0.144330269822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4255(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.1271
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2044: real time    2.2046
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2678: real time    2.3609

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3253037E-04  (-0.5643326E-04)
 number of electron     896.0000401 magnetization 
 augmentation part      199.3487120 magnetization 

  free energy =  -0.144331199743E+04  energy without entropy=  -0.144330262200E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0653: real time    0.0665
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17133.41818-17144.47099-17203.75125   -53.26263  -395.46479     8.22775
  Hartree  2575.95935  2621.64636  2559.22323   -56.67881  -326.39463   -40.58659
  E(xc)   -3981.41511 -3984.17079 -3982.83708     1.08224     0.22393     3.07594
  Local    2246.16862  2209.59924  2329.51559   111.81146   723.54088    34.03610
  n-local -2662.13941 -2662.13941 -2662.13941     0.00000     0.00000     0.00000
  augment  1409.78468  1409.78468  1409.78468     0.00000     0.00000     0.00000
  Kinetic 10473.42421 10466.73494 10473.14170    -2.87749    -3.07353     2.80409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.26732   -58.64746   -52.69402     0.07477    -1.16815     7.55728
  in kB     -33.57673   -41.66070   -37.43163     0.05311    -0.82980     5.36837
  external pressure =      -37.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -18.86 kB
  Total+kin.   -15.159     -24.922     -16.507       3.407       0.538       6.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.31199743 eV

  energy  without entropy=    -1443.30262200  energy(sigma->0) =    -1443.30887229
 
 d Force = 0.6053344E-01[-0.837E-01, 0.205E+00]  d Energy = 0.6030280E-01 0.231E-03
 d Force =-0.1893115E+01[-0.398E+01, 0.196E+00]  d Ewald  =-0.1893489E+01 0.374E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0137

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.311997  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.913310 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5488: real time    0.6289
    FEWALD:  cpu time    0.0082: real time    0.0085

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4622.20       4595.34

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4037: real time   16.0607


--------------------------------------- Iteration   4256(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1622
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7472: real time    3.7476
       DOS:  cpu time    0.0021: real time    0.0044
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0025: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.8770: real time    4.0066

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1164670E-01  (-0.5195702E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.3512341 magnetization 

  free energy =  -0.144330031820E+04  energy without entropy=  -0.144327733576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4256(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0745
    SETDIJ:  cpu time    0.0247: real time    0.0272
     EDDAV:  cpu time    3.6289: real time    3.6311
       DOS:  cpu time    0.0020: real time    0.0078
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7566: real time    3.8078

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8186581E-02  (-0.8780645E-02)
 number of electron     896.0000378 magnetization 
 augmentation part      199.3457221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.3429  2.1420  2.0277  1.6994  1.6101  1.3566  1.3566  1.3080  0.9555  0.9555
  0.9681  0.9681  0.8553  0.8553  0.8108  0.8108  0.6598  0.6598  0.5667  0.5667
  0.1825  0.4670  0.4670  0.2259  0.4971  0.4971  0.4626  0.4626  0.3217  0.3217
  0.3142  0.3699  0.3699  0.3991  0.3991  0.4100  0.4100  0.3860  0.3860

  free energy =  -0.144330850478E+04  energy without entropy=  -0.144328560435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4256(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.3678
    SETDIJ:  cpu time    0.0245: real time    0.0746
     EDDAV:  cpu time    3.3271: real time    3.3353
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4568: real time    3.8469

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3680453E-03  (-0.4654661E-03)
 number of electron     896.0000378 magnetization 
 augmentation part      199.3465554 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2276  2.2276  2.0653  1.7966  1.5703  1.5703  1.0635  1.0635  0.9297  0.9297
  0.8202  0.8202  0.7393  0.7393  0.5810  0.5810  0.6130  0.6130  0.4976  0.4976
  0.2505  0.2505  0.4346  0.4346  0.5308  0.3136  0.3136  0.4739  0.4739  0.3774
  0.3774  0.3716  0.3716  0.4043  0.4043

  free energy =  -0.144330887282E+04  energy without entropy=  -0.144328584174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4256(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0669
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1734: real time    2.1736
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2472: real time    2.2682

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2274646E-04  (-0.5375433E-04)
 number of electron     896.0000378 magnetization 
 augmentation part      199.3465554 magnetization 

  free energy =  -0.144330889557E+04  energy without entropy=  -0.144328580085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2027: real time    0.2028
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.28201-17141.21273-17214.66800   -51.90491  -389.16278    18.83518
  Hartree  2585.25055  2624.67910  2549.41889   -56.85134  -323.95363   -33.74694
  E(xc)   -3981.39467 -3984.11224 -3982.71190     0.91322     0.23101     2.93665
  Local    2226.48369  2203.39356  2350.02510   110.72850   715.43899    17.30397
  n-local -2661.61018 -2661.61018 -2661.61018     0.00000     0.00000     0.00000
  augment  1409.80042  1409.80042  1409.80042     0.00000     0.00000     0.00000
  Kinetic 10473.42053 10465.81968 10473.10825    -2.94908    -2.95255     2.54138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.96315   -58.87387   -52.26890    -0.06362    -0.39896     7.87025
  in kB     -33.36066   -41.82153   -37.12964    -0.04519    -0.28340     5.59069
  external pressure =      -37.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -18.76 kB
  Total+kin.   -14.915     -25.142     -16.221       3.182       1.101       6.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.30889557 eV

  energy  without entropy=    -1443.28580085  energy(sigma->0) =    -1443.30119733
 
 d Force =-0.3116764E-02[-0.147E+00, 0.141E+00]  d Energy =-0.3101859E-02-0.149E-04
 d Force =-0.2477248E+01[-0.458E+01,-0.375E+00]  d Ewald  =-0.2477705E+01 0.457E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.308896  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.910208 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5382: real time    0.5861
    FEWALD:  cpu time    0.0079: real time    0.0125

 real space projection operators:
  total allocation   :      36860.48 KBytes
  max/ min on nodes  :       4624.45       4591.55

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3154: real time   16.0392


--------------------------------------- Iteration   4257(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0777
    SETDIJ:  cpu time    0.0244: real time    0.0263
     EDDAV:  cpu time    3.7155: real time    3.7160
       DOS:  cpu time    0.0023: real time    0.0037
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8463: real time    3.8885

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7494722E-01  (-0.5441254E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.3479328 magnetization 

  free energy =  -0.144323392560E+04  energy without entropy=  -0.144319861963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4257(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6006: real time    3.6010
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0619
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7443: real time    3.7767

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8864662E-02  (-0.9456860E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.3448573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.2019  2.1773  2.1773  1.8949  1.5897  1.5897  1.0706  1.0706  1.0183  1.0183
  0.9192  0.9192  0.7367  0.7367  0.6653  0.6653  0.5935  0.5935  0.4953  0.4953
  0.5653  0.5653  0.2486  0.4724  0.4724  0.4113  0.4113  0.2764  0.3094  0.3094
  0.3777  0.3777  0.4153  0.4153  0.3754  0.3754  0.3762

  free energy =  -0.144324279026E+04  energy without entropy=  -0.144320782004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4257(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0763
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4011: real time    3.4015
       DOS:  cpu time    0.0021: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time    3.5324: real time    3.5804

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3401810E-03  (-0.5248251E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.3452803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2116  2.1793  2.1793  1.8633  1.5992  1.5992  1.1602  1.1602  0.9906  0.9906
  0.9608  0.9608  0.7739  0.7739  0.6603  0.6603  0.6270  0.6270  0.4647  0.4647
  0.4928  0.4928  0.3961  0.3961  0.2517  0.2517  0.5290  0.3110  0.3110  0.3808
  0.3808  0.4285  0.4285  0.4537  0.4537  0.3602  0.3833  0.3833

  free energy =  -0.144324313044E+04  energy without entropy=  -0.144320801396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4257(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.1124
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2309: real time    2.2311
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3062: real time    2.3710

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3358666E-04  (-0.5743051E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.3452803 magnetization 

  free energy =  -0.144324316403E+04  energy without entropy=  -0.144320807340E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0667: real time    0.0669
    FORHAR:  cpu time    0.0421: real time    0.0424
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.97207-17137.86263-17225.23844   -50.78471  -382.77067    28.77779
  Hartree  2594.98264  2628.00655  2539.44773   -57.30102  -321.69025   -27.20318
  E(xc)   -3981.43698 -3984.10831 -3982.64925     0.74395     0.23011     2.78009
  Local    2206.32768  2196.96399  2370.50440   110.18677   707.44469     1.41586
  n-local -2661.16312 -2661.16312 -2661.16312     0.00000     0.00000     0.00000
  augment  1409.78568  1409.78568  1409.78568     0.00000     0.00000     0.00000
  Kinetic 10473.54863 10465.08408 10473.33238    -3.10694    -2.86745     2.42414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.55901   -58.92524   -51.61211    -0.26195     0.34644     8.19470
  in kB     -33.07358   -41.85803   -36.66309    -0.18608     0.24610     5.82117
  external pressure =      -37.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -18.53 kB
  Total+kin.   -14.608     -25.232     -15.765       2.901       1.659       6.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.24316403 eV

  energy  without entropy=    -1443.20807340  energy(sigma->0) =    -1443.23146715
 
 d Force =-0.6556679E-01[-0.209E+00, 0.777E-01]  d Energy =-0.6573154E-01 0.165E-03
 d Force =-0.3089463E+01[-0.520E+01,-0.978E+00]  d Ewald  =-0.3089995E+01 0.532E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1733


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.243164  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.844477 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5305: real time    0.6943
    FEWALD:  cpu time    0.0092: real time    0.0095

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4627.12       4584.09

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4044: real time   16.1010


--------------------------------------- Iteration   4258(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0713
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7341: real time    3.7346
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8609: real time    3.8960

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1357869E+00  (-0.5846732E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.3489423 magnetization 

  free energy =  -0.144310734353E+04  energy without entropy=  -0.144306312396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4258(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0754
    SETDIJ:  cpu time    0.0254: real time    0.0265
     EDDAV:  cpu time    3.6752: real time    3.6766
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8164: real time    3.8489

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9332052E-02  (-0.9917875E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.3457070 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2281  2.2281  2.0613  1.6505  1.6505  1.3045  1.0012  1.0012  1.0684  1.0684
  0.9323  0.9323  0.7852  0.7852  0.6384  0.6384  0.6468  0.5114  0.5114  0.2038
  0.5101  0.5101  0.2694  0.3998  0.3998  0.3138  0.3138  0.4361  0.4361  0.4525
  0.4257  0.4257  0.3990  0.3710  0.3710

  free energy =  -0.144311667558E+04  energy without entropy=  -0.144307205456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4258(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0772
    SETDIJ:  cpu time    0.0257: real time    0.0263
     EDDAV:  cpu time    3.4143: real time    3.4146
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5532: real time    3.5874

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4085818E-03  (-0.5575655E-03)
 number of electron     896.0000162 magnetization 
 augmentation part      199.3465253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7931
  2.2279  2.2279  2.0378  1.7030  1.7030  1.2551  1.0991  1.0991  1.0062  1.0062
  0.9789  0.9789  0.8158  0.8158  0.6673  0.6673  0.1830  0.6295  0.5385  0.5385
  0.5236  0.5236  0.3943  0.3943  0.2755  0.3062  0.3062  0.4266  0.4266  0.4341
  0.4341  0.3957  0.3957  0.3569  0.3970  0.3835

  free energy =  -0.144311708416E+04  energy without entropy=  -0.144307274549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4258(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0646
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2804: real time    2.2806
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.3722

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3756075E-04  (-0.6094436E-04)
 number of electron     896.0000162 magnetization 
 augmentation part      199.3465253 magnetization 

  free energy =  -0.144311712172E+04  energy without entropy=  -0.144307268078E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.61036-17134.35176-17235.40289   -49.95370  -376.34499    38.03367
  Hartree  2604.90761  2631.58053  2529.71111   -57.79365  -319.64334   -21.26685
  E(xc)   -3981.54330 -3984.15281 -3982.64642     0.57562     0.21784     2.60976
  Local    2186.03350  2190.27826  2390.50860   110.02058   699.59625   -13.29993
  n-local -2660.85691 -2660.85691 -2660.85691     0.00000     0.00000     0.00000
  augment  1409.75169  1409.75169  1409.75169     0.00000     0.00000     0.00000
  Kinetic 10473.90912 10464.55019 10473.80452    -3.35075    -2.80257     2.45629
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.04011   -58.83228   -50.76178    -0.50190     1.02317     8.53295
  in kB     -32.70497   -41.79200   -36.05904    -0.35653     0.72682     6.06145
  external pressure =      -36.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -18.20 kB
  Total+kin.   -14.228     -25.212     -15.169       2.582       2.184       6.661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1443.11712172 eV

  energy  without entropy=    -1443.07268078  energy(sigma->0) =    -1443.10230807
 
 d Force =-0.1257966E+00[-0.268E+00, 0.167E-01]  d Energy =-0.1260423E+00 0.246E-03
 d Force =-0.3707138E+01[-0.582E+01,-0.159E+01]  d Ewald  =-0.3707763E+01 0.625E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1292


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1443.117122  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.718434 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5403: real time    0.6139
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4629.38       4582.83

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.5351: real time   15.8537


--------------------------------------- Iteration   4259(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0740
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8008: real time    3.8011
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9310: real time    3.9641

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1914776E+00  (-0.5866097E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.3520784 magnetization 

  free energy =  -0.144292560653E+04  energy without entropy=  -0.144287527669E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4259(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0752
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6908: real time    3.6911
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8612

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8766536E-02  (-0.9398998E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.3512398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2464  2.2464  2.1088  1.6737  1.6737  1.5816  1.0357  1.0357  1.0338  1.0338
  0.9959  0.9959  0.8885  0.8885  0.6335  0.6335  0.6271  0.6271  0.5145  0.5145
  0.1956  0.5471  0.5471  0.2522  0.5187  0.5187  0.3807  0.3807  0.3114  0.3114
  0.4160  0.4160  0.3916  0.3916  0.3644  0.4154  0.4154  0.3984

  free energy =  -0.144293437307E+04  energy without entropy=  -0.144288405198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4259(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0700
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3835: real time    3.3838
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5137: real time    3.5487

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4162489E-03  (-0.5352262E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.3497678 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7923
  2.2564  2.2564  2.0856  1.7632  1.7632  1.4273  1.0819  1.0819  1.0418  1.0418
  0.9258  0.9258  0.9185  0.9185  0.7713  0.7713  0.6391  0.6391  0.5821  0.5821
  0.5265  0.5265  0.1737  0.5630  0.3818  0.3818  0.2557  0.4141  0.4141  0.4359
  0.4359  0.3318  0.3318  0.3268  0.3917  0.3917  0.3957  0.3658  0.3805

  free energy =  -0.144293478931E+04  energy without entropy=  -0.144288453821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4259(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0819
    SETDIJ:  cpu time    0.0250: real time    0.0257
     EDDAV:  cpu time    2.2624: real time    2.2628
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3329: real time    2.3731

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2999765E-04  (-0.5795353E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.3497678 magnetization 

  free energy =  -0.144293481931E+04  energy without entropy=  -0.144288453578E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17092.33592-17130.60921-17245.10999   -49.46103  -369.95543    46.58515
  Hartree  2614.87009  2635.32731  2520.16963   -58.55271  -317.81724   -15.49295
  E(xc)   -3981.71363 -3984.24631 -3982.69976     0.40984     0.19830     2.43130
  Local    2165.88691  2183.32905  2409.99292   110.51121   691.96496   -27.29748
  n-local -2660.68840 -2660.68840 -2660.68840     0.00000     0.00000     0.00000
  augment  1409.70281  1409.70281  1409.70281     0.00000     0.00000     0.00000
  Kinetic 10474.48666 10464.22066 10474.49566    -3.66993    -2.74956     2.60866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.42297   -58.59557   -49.76861    -0.76263     1.64103     8.83467
  in kB     -32.26658   -41.62385   -35.35354    -0.54174     1.16572     6.27578
  external pressure =      -36.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -17.78 kB
  Total+kin.   -13.784     -25.082     -14.473       2.241       2.685       6.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.93481931 eV

  energy  without entropy=    -1442.88453578  energy(sigma->0) =    -1442.91805814
 
 d Force =-0.1820139E+00[-0.323E+00,-0.409E-01]  d Energy =-0.1823024E+00 0.289E-03
 d Force =-0.4309102E+01[-0.642E+01,-0.219E+01]  d Ewald  =-0.4309763E+01 0.661E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.934819  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.536132 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5394: real time    0.5881
    FEWALD:  cpu time    0.0089: real time    0.0092

 real space projection operators:
  total allocation   :      36878.34 KBytes
  max/ min on nodes  :       4628.95       4579.17

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5533: real time   15.8445


--------------------------------------- Iteration   4260(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0769
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7746: real time    3.7749
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9130: real time    3.9409

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2419162E+00  (-0.5125861E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.3577135 magnetization 

  free energy =  -0.144269287312E+04  energy without entropy=  -0.144264076384E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4260(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0735
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6424: real time    3.6427
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8094

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7931467E-02  (-0.8529297E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.3570733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.1973  2.1973  1.8699  1.8454  1.5148  1.3217  1.0737  1.0737  1.0695  1.0695
  0.8358  0.8358  0.8142  0.8142  0.5919  0.5919  0.7136  0.5301  0.5301  0.1939
  0.4907  0.4907  0.3817  0.3817  0.2828  0.2828  0.4478  0.4478  0.4556  0.4556
  0.3934  0.3934  0.3673  0.3673  0.3948  0.3551

  free energy =  -0.144270080459E+04  energy without entropy=  -0.144264860330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4260(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0838
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3705: real time    3.3708
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4999: real time    3.5504

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3297169E-03  (-0.4610248E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.3566056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.1804  2.1804  1.8904  1.8904  1.5099  1.3727  1.1363  1.1363  1.0780  1.0780
  0.9404  0.9404  0.7825  0.7825  0.6398  0.6398  0.1523  0.5259  0.5259  0.4756
  0.4756  0.5627  0.5627  0.3680  0.3680  0.2928  0.2928  0.4854  0.3769  0.3769
  0.4096  0.4096  0.4483  0.4483  0.3513  0.4299  0.3972

  free energy =  -0.144270113431E+04  energy without entropy=  -0.144264900659E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4260(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0751
    SETDIJ:  cpu time    0.0254: real time    0.0267
     EDDAV:  cpu time    2.2396: real time    2.2422
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3156: real time    2.3456

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3121346E-04  (-0.5244274E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.3566056 magnetization 

  free energy =  -0.144270116552E+04  energy without entropy=  -0.144264900767E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5555: real time    0.5558
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.30306-17126.56387-17254.31432   -49.35208  -363.68405    54.41931
  Hartree  2624.23777  2639.24936  2511.38944   -59.54307  -316.11362   -10.19696
  E(xc)   -3981.93431 -3984.37514 -3982.79729     0.24671     0.17122     2.24688
  Local    2146.73741  2176.07713  2428.37122   111.64635   684.54172   -40.21439
  n-local -2660.70709 -2660.70709 -2660.70709     0.00000     0.00000     0.00000
  augment  1409.66377  1409.66377  1409.66377     0.00000     0.00000     0.00000
  Kinetic 10475.33651 10464.14915 10475.43986    -4.03544    -2.69022     2.85260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.60048   -58.13817   -48.58589    -1.03753     2.22505     9.10745
  in kB     -31.68232   -41.29893   -34.51338    -0.73702     1.58058     6.46955
  external pressure =      -35.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -17.21 kB
  Total+kin.   -13.197     -24.786     -13.645       1.884       3.178       6.621


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.70116552 eV

  energy  without entropy=    -1442.64900767  energy(sigma->0) =    -1442.68377957
 
 d Force =-0.2332508E+00[-0.373E+00,-0.931E-01]  d Energy =-0.2336538E+00 0.403E-03
 d Force =-0.4873217E+01[-0.698E+01,-0.276E+01]  d Ewald  =-0.4873892E+01 0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1112


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.701166  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.302478 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5392: real time    0.6263
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.17 KBytes
  max/ min on nodes  :       4628.95       4575.09

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4758: real time   15.7821


--------------------------------------- Iteration   4261(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.1297
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7599: real time    3.7603
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8957: real time    3.9798

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2879992E+00  (-0.4913499E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      199.3688920 magnetization 

  free energy =  -0.144241313514E+04  energy without entropy=  -0.144236286549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4261(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0802
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6234: real time    3.6238
       DOS:  cpu time    0.0019: real time    0.0085
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7523: real time    3.8039

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8214181E-02  (-0.8807672E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      199.3653319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.1939  2.1939  1.8357  1.8357  1.6227  1.3629  1.1795  1.0662  1.0662  1.0346
  1.0346  1.0590  0.7723  0.7723  0.7210  0.7210  0.7096  0.6243  0.6243  0.5186
  0.5186  0.4904  0.4904  0.2163  0.2163  0.3656  0.3656  0.3008  0.3008  0.4380
  0.4380  0.4446  0.4446  0.3846  0.3846  0.3660  0.3923  0.3923  0.4332

  free energy =  -0.144242134932E+04  energy without entropy=  -0.144237102477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4261(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0866
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4218: real time    3.4220
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0083: real time    0.0365
    --------------------------------------------
      LOOP:  cpu time    3.5543: real time    3.6413

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3628198E-03  (-0.4704560E-03)
 number of electron     896.0000260 magnetization 
 augmentation part      199.3668160 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1632  2.1632  1.7206  1.6858  1.4680  1.1708  1.1708  1.0037  1.0037  0.9774
  0.9774  0.9273  0.7886  0.7886  0.5559  0.5559  0.5977  0.5977  0.1880  0.5362
  0.5362  0.3971  0.3971  0.2572  0.2750  0.4261  0.4261  0.3303  0.4816  0.3879
  0.3879  0.3627  0.4455  0.4455  0.4125

  free energy =  -0.144242171214E+04  energy without entropy=  -0.144237150441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4261(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0906
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2556: real time    2.2558
       DOS:  cpu time    0.0018: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    2.3188: real time    2.3877

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3536938E-04  (-0.4985909E-04)
 number of electron     896.0000260 magnetization 
 augmentation part      199.3668160 magnetization 

  free energy =  -0.144242174751E+04  energy without entropy=  -0.144237148286E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5570: real time    0.5574
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.67482-17122.14971-17262.97674   -49.66566  -357.62263    61.52572
  Hartree  2633.58300  2643.50686  2502.82964   -60.71696  -314.73852    -5.17168
  E(xc)   -3982.19735 -3984.53455 -3982.93161     0.08757     0.14250     2.06299
  Local    2128.15578  2168.29864  2446.17435   113.41902   677.62978   -52.27234
  n-local -2660.95607 -2660.95607 -2660.95607     0.00000     0.00000     0.00000
  augment  1409.64337  1409.64337  1409.64337     0.00000     0.00000     0.00000
  Kinetic 10476.43632 10464.37038 10476.62065    -4.42266    -2.62203     3.16528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.64125   -57.45255   -47.22788    -1.29869     2.78909     9.30996
  in kB     -31.00092   -40.81189   -33.54871    -0.92254     1.98126     6.61341
  external pressure =      -35.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -16.51 kB
  Total+kin.   -12.512     -24.317     -12.699       1.535       3.675       6.564


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.42174751 eV

  energy  without entropy=    -1442.37148286  energy(sigma->0) =    -1442.40499263
 
 d Force =-0.2791542E+00[-0.418E+00,-0.140E+00]  d Energy =-0.2794180E+00 0.264E-03
 d Force =-0.5379208E+01[-0.748E+01,-0.328E+01]  d Ewald  =-0.5379876E+01 0.668E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.2642


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.421748  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.023060 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5396: real time    0.7743
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4627.69       4574.25

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.4667: real time   16.3508


--------------------------------------- Iteration   4262(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1931
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7381: real time    3.7384
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8679: real time    4.0211

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3278719E+00  (-0.4800315E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.3810303 magnetization 

  free energy =  -0.144209384022E+04  energy without entropy=  -0.144204874763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4262(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0759
    SETDIJ:  cpu time    0.0238: real time    0.0240
     EDDAV:  cpu time    3.6403: real time    3.6406
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7689: real time    3.8102

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8617009E-02  (-0.9248371E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.3775529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.1503  2.1503  1.7208  1.7208  1.4182  1.3677  1.1676  1.1676  1.0030  1.0030
  1.0033  0.8975  0.8975  0.9270  0.6725  0.6725  0.1612  0.5302  0.5302  0.2628
  0.2628  0.5332  0.5332  0.3946  0.3946  0.3020  0.5146  0.4838  0.4838  0.4759
  0.4759  0.3827  0.3827  0.3816  0.3816  0.4459  0.4360

  free energy =  -0.144210245723E+04  energy without entropy=  -0.144205754366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4262(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0800
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4025: real time    3.4028
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5470: real time    3.5765

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3977470E-03  (-0.4895757E-03)
 number of electron     896.0000368 magnetization 
 augmentation part      199.3779345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1482  2.1482  1.7384  1.7384  1.3932  1.3932  1.2349  1.2349  1.0570  1.0570
  1.0175  0.8913  0.8913  0.9251  0.6831  0.6831  0.1232  0.6219  0.6219  0.4890
  0.4890  0.5344  0.5344  0.4378  0.4378  0.2730  0.2730  0.2906  0.4365  0.4365
  0.3766  0.3766  0.3907  0.3907  0.4632  0.4478  0.4252  0.4252

  free energy =  -0.144210285497E+04  energy without entropy=  -0.144205774963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4262(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0787
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2773: real time    2.2776
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3393: real time    2.3903

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3566243E-04  (-0.5611448E-04)
 number of electron     896.0000368 magnetization 
 augmentation part      199.3779345 magnetization 

  free energy =  -0.144210289063E+04  energy without entropy=  -0.144205782318E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0369: real time    0.0370
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1955: real time    0.1956
    FORCOR:  cpu time    0.0625: real time    0.0626
    FORHAR:  cpu time    0.0422: real time    0.0423
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.62083-17117.30526-17271.06638   -50.43203  -351.87119    67.89576
  Hartree  2642.98424  2648.07145  2494.40298   -62.06838  -313.51371    -0.68522
  E(xc)   -3982.51263 -3984.73928 -3983.11645    -0.07011     0.11221     1.88591
  Local    2110.20388  2159.92548  2463.42494   115.79972   671.13464   -63.15686
  n-local -2661.36565 -2661.36565 -2661.36565     0.00000     0.00000     0.00000
  augment  1409.60677  1409.60677  1409.60677     0.00000     0.00000     0.00000
  Kinetic 10477.68825 10464.82993 10477.96246    -4.78675    -2.53653     3.50518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.64746   -56.60805   -45.78281    -1.55756     3.32541     9.44477
  in kB     -30.29497   -40.21199   -32.52219    -1.10642     2.36223     6.70917
  external pressure =      -34.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -15.74 kB
  Total+kin.   -11.799     -23.725     -11.701       1.186       4.169       6.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.10289063 eV

  energy  without entropy=    -1442.05782318  energy(sigma->0) =    -1442.08786815
 
 d Force =-0.3187035E+00[-0.456E+00,-0.181E+00]  d Energy =-0.3188569E+00 0.153E-03
 d Force =-0.5808158E+01[-0.790E+01,-0.372E+01]  d Ewald  =-0.5808781E+01 0.623E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.102891  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.704203 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5378: real time    0.6558
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4627.41       4572.28

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4775: real time   15.9757


--------------------------------------- Iteration   4263(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0839
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7562: real time    3.7565
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8856: real time    3.9295

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3616210E+00  (-0.5935114E-02)
 number of electron     896.0000383 magnetization 
 augmentation part      199.3912983 magnetization 

  free energy =  -0.144174123396E+04  energy without entropy=  -0.144170384146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4263(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0869
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6358: real time    3.6360
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7649: real time    3.8163

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1001185E-01  (-0.1060251E-01)
 number of electron     896.0000383 magnetization 
 augmentation part      199.3874771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.0874  2.0874  1.7610  1.7610  1.4502  1.4502  1.3760  0.9157  0.9157  0.9492
  0.9492  0.9562  0.9562  0.7537  0.7537  0.6392  0.6392  0.4935  0.4935  0.2360
  0.2360  0.2338  0.4851  0.4851  0.4220  0.4220  0.3377  0.3684  0.3684  0.4315
  0.4315  0.4552  0.4046  0.4046  0.4064

  free energy =  -0.144175124581E+04  energy without entropy=  -0.144171397425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4263(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0859
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4272: real time    3.4275
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5567: real time    3.6065

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4513289E-03  (-0.5542114E-03)
 number of electron     896.0000383 magnetization 
 augmentation part      199.3890966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.0910  2.0910  1.8008  1.8008  1.4792  1.4792  1.3384  1.0114  1.0114  0.9040
  0.9040  0.9550  0.9550  0.8110  0.8110  0.6154  0.6154  0.4797  0.4797  0.5355
  0.5355  0.2368  0.2368  0.2270  0.4245  0.4245  0.4100  0.4100  0.3658  0.3658
  0.3367  0.4563  0.4563  0.4084  0.4084  0.4147

  free energy =  -0.144175169714E+04  energy without entropy=  -0.144171432436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4263(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0701
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3733: real time    2.3735
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4386: real time    2.4725

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4019958E-04  (-0.5984734E-04)
 number of electron     896.0000383 magnetization 
 augmentation part      199.3890966 magnetization 

  free energy =  -0.144175173734E+04  energy without entropy=  -0.144171436829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0373: real time    0.0374
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1964: real time    0.1965
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.30991-17111.97900-17278.55871   -51.67041  -346.53409    73.52309
  Hartree  2651.69086  2653.19480  2486.43971   -63.53465  -312.68171     3.64513
  E(xc)   -3982.87352 -3984.99231 -3983.34693    -0.22492     0.08196     1.71812
  Local    2093.77805  2150.55156  2479.67595   118.73942   665.40107   -73.28088
  n-local -2661.93763 -2661.93763 -2661.93763     0.00000     0.00000     0.00000
  augment  1409.53230  1409.53230  1409.53230     0.00000     0.00000     0.00000
  Kinetic 10479.07113 10465.59756 10479.46791    -5.11145    -2.43148     3.85472
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.68019   -55.66419   -44.35887    -1.80202     3.83575     9.46018
  in kB     -29.60786   -39.54152   -31.51069    -1.28008     2.72476     6.72011
  external pressure =      -33.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -14.96 kB
  Total+kin.   -11.097     -23.053     -10.731       0.849       4.659       6.335


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.75173734 eV

  energy  without entropy=    -1441.71436829  energy(sigma->0) =    -1441.73928099
 
 d Force =-0.3510748E+00[-0.487E+00,-0.215E+00]  d Energy =-0.3511533E+00 0.785E-04
 d Force =-0.6144584E+01[-0.822E+01,-0.407E+01]  d Ewald  =-0.6145126E+01 0.542E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.751737  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.353050 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5426: real time    0.5948
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4624.88       4572.28

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.6070: real time   15.9470


--------------------------------------- Iteration   4264(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0977
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8044: real time    3.8050
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9319: real time    3.9932

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3859204E+00  (-0.5245036E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.4023469 magnetization 

  free energy =  -0.144136577672E+04  energy without entropy=  -0.144133765666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4264(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0828
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6526: real time    3.6528
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8302

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8859560E-02  (-0.9452150E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.4028448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7871
  2.0931  2.0931  1.8149  1.8149  1.5339  1.5339  1.4179  1.1586  1.1586  0.9320
  0.9320  0.8826  0.8826  0.8277  0.8277  0.6004  0.6004  0.6775  0.6775  0.4825
  0.4825  0.1732  0.2503  0.2503  0.5255  0.4119  0.4119  0.4762  0.4762  0.4742
  0.3820  0.3820  0.3435  0.3435  0.3557  0.3915  0.4065  0.4297

  free energy =  -0.144137463628E+04  energy without entropy=  -0.144134645764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4264(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0712
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3674: real time    3.3678
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4964: real time    3.5331

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3713200E-03  (-0.4791906E-03)
 number of electron     896.0000262 magnetization 
 augmentation part      199.4026767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7869
  2.1041  2.1041  1.8104  1.8104  1.5797  1.5285  1.5285  1.1848  1.1848  0.9371
  0.9371  0.8938  0.8938  0.8252  0.8252  0.6274  0.6274  0.7037  0.7037  0.4737
  0.4737  0.2373  0.2373  0.5443  0.5443  0.2451  0.4039  0.4039  0.3877  0.3877
  0.3354  0.3354  0.3359  0.4608  0.4608  0.3680  0.3927  0.4135  0.4363

  free energy =  -0.144137500760E+04  energy without entropy=  -0.144134695232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4264(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0907
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2755: real time    2.2757
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3394: real time    2.3947

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3261199E-04  (-0.5559114E-04)
 number of electron     896.0000262 magnetization 
 augmentation part      199.4026767 magnetization 

  free energy =  -0.144137504021E+04  energy without entropy=  -0.144134699245E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17047.90983-17106.12838-17285.43364   -53.38961  -341.71561    78.40392
  Hartree  2659.84452  2658.52892  2479.10809   -65.33696  -312.10762     7.61923
  E(xc)   -3983.26113 -3985.27539 -3983.60434    -0.37822     0.05643     1.56004
  Local    2078.94001  2140.53508  2494.79763   122.46217   660.41283   -82.42576
  n-local -2662.68067 -2662.68067 -2662.68067     0.00000     0.00000     0.00000
  augment  1409.46663  1409.46663  1409.46663     0.00000     0.00000     0.00000
  Kinetic 10480.55193 10466.67860 10481.11937    -5.36062    -2.30689     4.20127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.68003   -54.50670   -42.85841    -2.00324     4.33915     9.35870
  in kB     -28.89739   -38.71928   -30.44482    -1.42302     3.08235     6.64803
  external pressure =      -32.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -14.10 kB
  Total+kin.   -10.360     -22.219      -9.723       0.544       5.155       6.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.37504021 eV

  energy  without entropy=    -1441.34699245  energy(sigma->0) =    -1441.36569096
 
 d Force =-0.3763951E+00[-0.511E+00,-0.241E+00]  d Energy =-0.3766971E+00 0.302E-03
 d Force =-0.6375367E+01[-0.843E+01,-0.432E+01]  d Ewald  =-0.6375821E+01 0.454E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.375040  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.976353 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5329: real time    0.5984
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4627.12       4569.47

    ORTHCH:  cpu time    0.2522: real time    0.2522
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.5009: real time   15.9096


--------------------------------------- Iteration   4265(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0990
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7884: real time    3.7888
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9198: real time    3.9772

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4051161E+00  (-0.5713922E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.4191750 magnetization 

  free energy =  -0.144096989145E+04  energy without entropy=  -0.144095179788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4265(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0775
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6513: real time    3.6518
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7801: real time    3.8232

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9320373E-02  (-0.9888557E-02)
 number of electron     896.0000050 magnetization 
 augmentation part      199.4168353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  1.9935  1.9326  1.9326  1.7942  1.7942  1.3175  1.3175  1.1165  1.1165  1.1651
  0.7042  0.7042  0.6372  0.6372  0.6979  0.6979  0.4595  0.4595  0.5670  0.5670
  0.6118  0.2615  0.2615  0.5401  0.4775  0.4775  0.2724  0.4070  0.4070  0.3230
  0.3489  0.3489  0.4285  0.3983  0.3983  0.3726

  free energy =  -0.144097921183E+04  energy without entropy=  -0.144096113799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4265(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3231: real time    3.3234
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4535: real time    3.4844

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3838856E-03  (-0.5177114E-03)
 number of electron     896.0000050 magnetization 
 augmentation part      199.4179319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.0190  2.0190  1.9185  1.9185  1.7455  1.3257  1.3257  1.1879  1.1207  1.1207
  0.7458  0.7458  0.6642  0.6642  0.7020  0.7020  0.6863  0.4586  0.4586  0.5799
  0.5799  0.2569  0.2569  0.4105  0.4105  0.5484  0.4785  0.4785  0.2743  0.3487
  0.3487  0.3322  0.3777  0.3777  0.3912  0.4329  0.4169

  free energy =  -0.144097959571E+04  energy without entropy=  -0.144096160449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4265(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0659
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2426: real time    2.2428
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3133: real time    2.3360

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2629293E-04  (-0.5841662E-04)
 number of electron     896.0000050 magnetization 
 augmentation part      199.4179319 magnetization 

  free energy =  -0.144097962200E+04  energy without entropy=  -0.144096170440E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17041.58211-17099.72499-17291.67331   -55.58951  -337.51365    82.53566
  Hartree  2666.97435  2663.95082  2472.28002   -67.17868  -311.82848    11.24859
  E(xc)   -3983.67070 -3985.58631 -3983.88924    -0.53258     0.03499     1.41145
  Local    2066.28229  2129.90778  2508.79187   126.62199   656.29179   -90.59555
  n-local -2663.58029 -2663.58029 -2663.58029     0.00000     0.00000     0.00000
  augment  1409.39815  1409.39815  1409.39815     0.00000     0.00000     0.00000
  Kinetic 10482.06458 10468.07790 10482.89659    -5.52717    -2.14529     4.51710
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.74521   -53.18842   -41.40768    -2.20596     4.83937     9.11725
  in kB     -28.23334   -37.78283   -29.41429    -1.56702     3.43769     6.47652
  external pressure =      -31.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -13.23 kB
  Total+kin.    -9.653     -21.263      -8.769       0.243       5.655       5.856


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.97962200 eV

  energy  without entropy=    -1440.96170440  energy(sigma->0) =    -1440.97364947
 
 d Force =-0.3951155E+00[-0.529E+00,-0.261E+00]  d Energy =-0.3954182E+00 0.303E-03
 d Force =-0.6491006E+01[-0.853E+01,-0.446E+01]  d Ewald  =-0.6491348E+01 0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1272


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.979622  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.580935 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5351: real time    0.6252
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.69 KBytes
  max/ min on nodes  :       4626.70       4566.66

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.4173: real time   15.7943


--------------------------------------- Iteration   4266(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1401
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.8170: real time    3.8173
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9462: real time    4.0465

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4169141E+00  (-0.6087705E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4342740 magnetization 

  free energy =  -0.144056268165E+04  energy without entropy=  -0.144055491740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4266(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0725
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6220: real time    3.6223
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7541: real time    3.7900

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9241726E-02  (-0.9839637E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4307098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.0658  2.0023  2.0023  1.8055  1.8055  1.3521  1.3521  1.1406  1.1406  1.0464
  0.9472  0.9472  0.8082  0.8082  0.6645  0.6645  0.6133  0.6133  0.4755  0.4755
  0.6251  0.2646  0.2646  0.4475  0.4475  0.4646  0.4646  0.2778  0.5035  0.4759
  0.4759  0.3635  0.3635  0.3339  0.3416  0.3416  0.4310  0.4135  0.3899

  free energy =  -0.144057192337E+04  energy without entropy=  -0.144056403501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4266(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0887
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.3179: real time    3.3182
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4478: real time    3.5006

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3722360E-03  (-0.5118785E-03)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4318693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7624
  2.0047  2.0047  1.8249  1.8249  1.5675  1.2360  1.2360  1.0938  0.9699  0.9699
  0.6961  0.6961  0.7436  0.7274  0.7274  0.5663  0.5663  0.5810  0.5810  0.4594
  0.4594  0.2457  0.2457  0.5358  0.3948  0.3948  0.3006  0.3006  0.4214  0.4214
  0.3563  0.3563  0.3612  0.4059  0.4059

  free energy =  -0.144057229561E+04  energy without entropy=  -0.144056450037E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4266(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0901
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3056: real time    2.3058
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3689: real time    2.4236

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3647071E-04  (-0.6306145E-04)
 number of electron     895.9999934 magnetization 
 augmentation part      199.4318693 magnetization 

  free energy =  -0.144057233208E+04  energy without entropy=  -0.144056453793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5514: real time    0.5517
    STRESS:  cpu time    0.1958: real time    0.1958
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0027
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17036.47963-17092.75224-17297.26421   -58.26153  -334.01434    85.91607
  Hartree  2673.14398  2669.93698  2466.22598   -69.35377  -311.74770    14.70622
  E(xc)   -3984.09781 -3985.92257 -3984.19445    -0.68588     0.02306     1.27558
  Local    2055.96677  2118.22152  2521.43484   131.53336   653.04527   -97.93106
  n-local -2664.56489 -2664.56489 -2664.56489     0.00000     0.00000     0.00000
  augment  1409.32757  1409.32757  1409.32757     0.00000     0.00000     0.00000
  Kinetic 10483.49586 10469.72779 10484.72585    -5.61398    -1.96472     4.77876
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.83964   -51.65732   -39.94078    -2.38180     5.34156     8.74557
  in kB     -27.59005   -36.69520   -28.37226    -1.69193     3.79442     6.21249
  external pressure =      -30.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -12.31 kB
  Total+kin.    -8.949     -20.149      -7.824      -0.034       6.158       5.515


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.57233208 eV

  energy  without entropy=    -1440.56453793  energy(sigma->0) =    -1440.56973403
 
 d Force =-0.4073378E+00[-0.540E+00,-0.275E+00]  d Energy =-0.4072899E+00-0.479E-04
 d Force =-0.6484214E+01[-0.850E+01,-0.447E+01]  d Ewald  =-0.6484420E+01 0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.2778


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.572332  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.173645 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5497: real time    0.6692
    FEWALD:  cpu time    0.0099: real time    0.0133

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4623.89       4567.50

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.4905: real time   16.1153


--------------------------------------- Iteration   4267(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0976
    SETDIJ:  cpu time    0.0254: real time    0.0301
     EDDAV:  cpu time    3.7991: real time    3.8415
       DOS:  cpu time    0.0019: real time    0.0802
    CHARGE:  cpu time    0.0562: real time    0.1217
    MIXING:  cpu time    0.0020: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    3.9293: real time    4.1967

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4229675E+00  (-0.6167446E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.4486220 magnetization 

  free energy =  -0.144014932808E+04  energy without entropy=  -0.144015068139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4267(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0978
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.6185: real time    3.6357
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0579
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7446: real time    3.8228

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9320253E-02  (-0.9991445E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.4460495 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7685
  1.9893  1.9893  1.8432  1.8432  1.6487  1.2522  1.2522  1.1009  1.1009  1.1184
  0.7650  0.7650  0.7997  0.7997  0.6110  0.6110  0.6548  0.6548  0.4956  0.4956
  0.6269  0.2499  0.2499  0.4036  0.4036  0.4810  0.4641  0.4641  0.4372  0.4372
  0.2876  0.3673  0.3673  0.3180  0.3427  0.3427  0.3996

  free energy =  -0.144015864833E+04  energy without entropy=  -0.144016014629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4267(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0711
    SETDIJ:  cpu time    0.0249: real time    0.0259
     EDDAV:  cpu time    3.4915: real time    3.4918
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6237: real time    3.6601

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3367492E-03  (-0.5466145E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.4475931 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  1.9752  1.9752  1.8845  1.8845  1.6639  1.2898  1.2898  1.1366  1.1366  1.1480
  0.7792  0.7792  0.7834  0.7834  0.7080  0.7080  0.5814  0.5814  0.5650  0.5650
  0.2476  0.2476  0.4996  0.4996  0.4040  0.4040  0.5184  0.4846  0.4846  0.3944
  0.3944  0.3709  0.3709  0.3994  0.2916  0.3380  0.3380  0.3220

  free energy =  -0.144015898508E+04  energy without entropy=  -0.144016041063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4267(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0813
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2748: real time    2.2751
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3383: real time    2.3829

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2334257E-04  (-0.6033340E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.4475931 magnetization 

  free energy =  -0.144015900842E+04  energy without entropy=  -0.144016054797E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17032.74189-17085.20932-17302.19310   -61.39134  -331.28703    88.54291
  Hartree  2678.38120  2676.13371  2460.45247   -71.52618  -312.11158    17.84722
  E(xc)   -3984.53721 -3986.28972 -3984.51036    -0.82975     0.01608     1.16288
  Local    2047.95924  2105.59971  2533.10739   136.89214   650.93087  -104.23869
  n-local -2665.61295 -2665.61295 -2665.61295     0.00000     0.00000     0.00000
  augment  1409.24015  1409.24015  1409.24015     0.00000     0.00000     0.00000
  Kinetic 10484.83909 10471.65075 10486.56636    -5.65184    -1.75003     4.95949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.10384   -50.11915   -38.58152    -2.50696     5.79830     8.27381
  in kB     -27.06737   -35.60255   -27.40670    -1.78084     4.11887     5.87737
  external pressure =      -30.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -11.45 kB
  Total+kin.    -8.344     -19.025      -6.978      -0.268       6.625       5.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.15900842 eV

  energy  without entropy=    -1440.16054797  energy(sigma->0) =    -1440.15952160
 
 d Force =-0.4134564E+00[-0.545E+00,-0.282E+00]  d Energy =-0.4133237E+00-0.133E-03
 d Force =-0.6351878E+01[-0.834E+01,-0.436E+01]  d Ewald  =-0.6351949E+01 0.710E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1296


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0099

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.159008  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.760321 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5430: real time    0.6327
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36837.98 KBytes
  max/ min on nodes  :       4620.38       4565.53

    ORTHCH:  cpu time    0.2516: real time    0.2516
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5927: real time   16.2352


--------------------------------------- Iteration   4268(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0770
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7577: real time    3.7580
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8870: real time    3.9248

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4221948E+00  (-0.3986590E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4646222 magnetization 

  free energy =  -0.143973679031E+04  energy without entropy=  -0.143974577139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4268(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0729
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7967: real time    3.8248

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7176108E-02  (-0.7875361E-02)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4596297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  1.9121  1.9121  1.8477  1.8477  1.5240  1.5240  1.1851  1.1851  0.8929  0.8929
  0.8065  0.8065  0.8575  0.6167  0.6167  0.7136  0.5334  0.5334  0.2239  0.4768
  0.4768  0.3045  0.3045  0.5106  0.5106  0.4547  0.4547  0.3987  0.3987  0.3598
  0.3598  0.3451  0.3451  0.4267  0.4267

  free energy =  -0.143974396641E+04  energy without entropy=  -0.143975317924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4268(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0805
    SETDIJ:  cpu time    0.0251: real time    0.0264
     EDDAV:  cpu time    3.3677: real time    3.3680
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4981: real time    3.5440

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2639978E-03  (-0.4092963E-03)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4611738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0257  1.9710  1.9710  1.6111  1.6111  1.4847  1.2423  1.2423  0.9007  0.9007
  0.8696  0.8696  0.8822  0.6195  0.6195  0.6043  0.6043  0.5135  0.5135  0.6189
  0.2270  0.2993  0.2993  0.3673  0.3673  0.4284  0.4284  0.5138  0.5138  0.3673
  0.3673  0.3233  0.3698  0.4207  0.4207  0.4495

  free energy =  -0.143974423041E+04  energy without entropy=  -0.143975309469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4268(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2147: real time    2.2149
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2780: real time    2.3131

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1085697E-04  (-0.5027910E-04)
 number of electron     896.0000048 magnetization 
 augmentation part      199.4611738 magnetization 

  free energy =  -0.143974424127E+04  energy without entropy=  -0.143975329432E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5562: real time    0.5567
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.49282-17077.11010-17306.44833   -64.96194  -329.37940    90.41503
  Hartree  2682.09551  2682.58417  2455.51188   -74.01980  -312.75386    20.68160
  E(xc)   -3984.98783 -3986.67959 -3984.84246    -0.96531     0.01546     1.06391
  Local    2043.00754  2092.09346  2543.18750   143.01385   649.83949  -109.56449
  n-local -2666.71697 -2666.71697 -2666.71697     0.00000     0.00000     0.00000
  augment  1409.11056  1409.11056  1409.11056     0.00000     0.00000     0.00000
  Kinetic 10486.07183 10473.79888 10488.44886    -5.65728    -1.50599     5.07463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.54365   -48.55107   -37.38042    -2.59048     6.21571     7.67067
  in kB     -26.66944   -34.48865   -26.55349    -1.84017     4.41538     5.44892
  external pressure =      -29.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -10.66 kB
  Total+kin.    -7.841     -17.876      -6.267      -0.466       7.054       4.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.74424127 eV

  energy  without entropy=    -1439.75329432  energy(sigma->0) =    -1439.74725895
 
 d Force =-0.4146832E+00[-0.546E+00,-0.283E+00]  d Energy =-0.4147672E+00 0.840E-04
 d Force =-0.6093417E+01[-0.807E+01,-0.412E+01]  d Ewald  =-0.6093349E+01-0.681E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.744241  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.345554 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5394: real time    0.6156
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36832.78 KBytes
  max/ min on nodes  :       4618.83       4565.81

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4170: real time   15.8210


--------------------------------------- Iteration   4269(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.1187
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.7386: real time    3.7390
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8726: real time    3.9466

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.4200358E+00  (-0.3740899E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4766765 magnetization 

  free energy =  -0.143932419465E+04  energy without entropy=  -0.143933807917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4269(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0862
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6411: real time    3.6415
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.8241

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6942211E-02  (-0.7629662E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4760442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  1.9763  1.9763  1.9686  1.7307  1.4804  1.4804  1.3540  1.3540  0.9278  0.9278
  0.8992  0.8468  0.8468  0.6253  0.6253  0.7373  0.6213  0.6213  0.5267  0.5267
  0.2261  0.4722  0.4722  0.4439  0.4439  0.3072  0.3072  0.5313  0.5313  0.3230
  0.3230  0.3731  0.3731  0.4554  0.4224  0.4224  0.4016  0.3562

  free energy =  -0.143933113686E+04  energy without entropy=  -0.143934496326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4269(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0782
    SETDIJ:  cpu time    0.0244: real time    0.0247
     EDDAV:  cpu time    3.3090: real time    3.3094
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4389: real time    3.4819

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2701057E-03  (-0.3945185E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4764106 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.0513  1.9406  1.9406  1.7768  1.4960  1.4960  1.3198  1.3198  0.9233  0.9233
  0.8900  0.8378  0.8378  0.7052  0.7052  0.6055  0.6055  0.7244  0.6221  0.6221
  0.5191  0.5191  0.2282  0.4314  0.4314  0.3105  0.3105  0.5332  0.5332  0.3154
  0.3154  0.3663  0.3663  0.4160  0.4160  0.3717  0.4655  0.4358  0.4358

  free energy =  -0.143933140697E+04  energy without entropy=  -0.143934516344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4269(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0768
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    2.1453: real time    2.1456
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2158: real time    2.2486

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.8286464E-05  (-0.4344489E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.4764106 magnetization 

  free energy =  -0.143933141526E+04  energy without entropy=  -0.143934512690E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0418: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17029.83830-17068.48274-17310.01749   -68.95236  -328.31227    91.52989
  Hartree  2684.59145  2689.70636  2451.26929   -76.58807  -313.58240    23.13632
  E(xc)   -3985.43258 -3987.07134 -3985.17251    -1.09150     0.02266     0.98477
  Local    2040.99400  2077.41770  2551.91979   149.66327   649.68125  -113.74061
  n-local -2667.82484 -2667.82484 -2667.82484     0.00000     0.00000     0.00000
  augment  1409.00018  1409.00018  1409.00018     0.00000     0.00000     0.00000
  Kinetic 10487.14832 10476.09278 10490.34928    -5.65029    -1.22599     5.07744
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.99325   -46.79339   -36.10778    -2.61894     6.58325     6.98781
  in kB     -26.27846   -33.24007   -25.64946    -1.86039     4.67646     4.96385
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -9.81 kB
  Total+kin.    -7.321     -16.592      -5.527      -0.617       7.429       4.187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.33141526 eV

  energy  without entropy=    -1439.34512690  energy(sigma->0) =    -1439.33598580
 
 d Force =-0.4123982E+00[-0.544E+00,-0.281E+00]  d Energy =-0.4128260E+00 0.428E-03
 d Force =-0.5712645E+01[-0.766E+01,-0.376E+01]  d Ewald  =-0.5712467E+01-0.177E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.2093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.331415  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.932728 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5349: real time    0.6598
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36840.94 KBytes
  max/ min on nodes  :       4620.23       4571.72

    ORTHCH:  cpu time    0.2555: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.2612: real time   15.7884


--------------------------------------- Iteration   4270(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1138
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7312: real time    3.7316
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8597: real time    3.9347

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4149470E+00  (-0.3193361E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.4955437 magnetization 

  free energy =  -0.143891645997E+04  energy without entropy=  -0.143893122917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4270(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0672
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6646: real time    3.6650
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8252

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6301959E-02  (-0.6927485E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.4886973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.1446  1.8732  1.8732  1.7671  1.7671  1.2520  1.1563  1.1563  1.0861  1.0861
  0.8083  0.7927  0.7927  0.6175  0.6175  0.6596  0.6596  0.5089  0.5089  0.4236
  0.4236  0.3171  0.3171  0.2861  0.2861  0.5021  0.5021  0.4321  0.4321  0.4536
  0.4536  0.3647  0.3647  0.4024  0.4024  0.3701

  free energy =  -0.143892276193E+04  energy without entropy=  -0.143893746219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4270(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0862
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.2788: real time    3.2791
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4222: real time    3.4596

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2384546E-03  (-0.3688657E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.4923209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.2581  1.8742  1.8742  1.7457  1.7457  1.2503  1.1047  1.1047  1.1767  1.1767
  0.7792  0.7792  0.8037  0.6132  0.6132  0.5196  0.5196  0.6692  0.5806  0.5806
  0.5549  0.4291  0.4291  0.2850  0.2850  0.3008  0.3008  0.3548  0.3548  0.4827
  0.4827  0.4064  0.4064  0.3885  0.3885  0.4657  0.4341

  free energy =  -0.143892300038E+04  energy without entropy=  -0.143893796110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4270(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.1292
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.0959: real time    2.0963
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1737: real time    2.2536

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2711865E-04  (-0.4022089E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.4923209 magnetization 

  free energy =  -0.143892302750E+04  energy without entropy=  -0.143893792191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1976: real time    0.1977
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17030.86415-17059.37017-17312.88950   -73.34392  -328.07682    91.88310
  Hartree  2686.11402  2696.57319  2447.21994   -79.52706  -314.76409    25.23364
  E(xc)   -3985.86662 -3987.45896 -3985.49639    -1.21147     0.03492     0.92162
  Local    2041.68408  2062.49378  2559.77538   157.10290   650.63479  -116.81535
  n-local -2668.95748 -2668.95748 -2668.95748     0.00000     0.00000     0.00000
  augment  1408.91542  1408.91542  1408.91542     0.00000     0.00000     0.00000
  Kinetic 10488.08143 10478.51865 10492.27369    -5.62111    -0.92198     4.99484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.52479   -44.91704   -34.79041    -2.60066     6.90683     6.21785
  in kB     -25.94568   -31.90719   -24.71366    -1.84740     4.90633     4.41690
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -8.94 kB
  Total+kin.    -6.834     -15.224      -4.777      -0.727       7.751       3.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.92302750 eV

  energy  without entropy=    -1438.93792191  energy(sigma->0) =    -1438.92799230
 
 d Force =-0.4078086E+00[-0.540E+00,-0.276E+00]  d Energy =-0.4083878E+00 0.579E-03
 d Force =-0.5214861E+01[-0.715E+01,-0.328E+01]  d Ewald  =-0.5214566E+01-0.295E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1143


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.923028  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.524340 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5210: real time    0.6210
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4624.59       4570.88

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.1741: real time   15.6084


--------------------------------------- Iteration   4271(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0894
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6839: real time    3.6843
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8121: real time    3.8636

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4090821E+00  (-0.3906334E-02)
 number of electron     895.9999746 magnetization 
 augmentation part      199.5101694 magnetization 

  free energy =  -0.143851391832E+04  energy without entropy=  -0.143852639739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4271(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0791
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6776: real time    3.6779
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8059: real time    3.8513

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7068213E-02  (-0.7699261E-02)
 number of electron     895.9999746 magnetization 
 augmentation part      199.5065296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1674  2.0373  1.7871  1.7871  1.7439  1.2399  1.2060  1.2060  1.1627  1.1627
  0.9738  0.9738  0.7972  0.7972  0.5994  0.5994  0.7470  0.6687  0.6687  0.5451
  0.5451  0.4201  0.4201  0.2696  0.2961  0.3088  0.3088  0.3558  0.3558  0.4875
  0.4875  0.3833  0.3833  0.4390  0.4390  0.4510  0.4510  0.4398  0.4003

  free energy =  -0.143852098654E+04  energy without entropy=  -0.143853318469E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4271(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0835
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3779: real time    3.3781
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5245: real time    3.5569

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2490849E-03  (-0.4066673E-03)
 number of electron     895.9999746 magnetization 
 augmentation part      199.5079960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.2728  1.8634  1.8634  1.8539  1.3632  1.3632  1.1083  1.1083  0.9810  0.9810
  0.9348  0.8256  0.8256  0.6922  0.5683  0.5683  0.2143  0.5792  0.5792  0.4727
  0.4727  0.5706  0.2754  0.4016  0.4016  0.5093  0.3215  0.4104  0.4104  0.3678
  0.3678  0.4175  0.4175  0.4290  0.4290

  free energy =  -0.143852123562E+04  energy without entropy=  -0.143853367126E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4271(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0872
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.1970: real time    2.1977
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2803: real time    2.3104

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1278728E-04  (-0.5443246E-04)
 number of electron     895.9999746 magnetization 
 augmentation part      199.5079960 magnetization 

  free energy =  -0.143852124841E+04  energy without entropy=  -0.143853351526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17033.63223-17049.83527-17315.05344   -78.12278  -328.63442    91.46828
  Hartree  2686.08037  2703.70718  2444.15491   -82.58439  -316.10848    26.90892
  E(xc)   -3986.28428 -3987.83509 -3985.81162    -1.32367     0.04905     0.87744
  Local    2045.77281  2046.91197  2565.94993   165.07546   652.42959  -118.68773
  n-local -2670.09488 -2670.09488 -2670.09488     0.00000     0.00000     0.00000
  augment  1408.85927  1408.85927  1408.85927     0.00000     0.00000     0.00000
  Kinetic 10488.88014 10481.00679 10494.22607    -5.57775    -0.59174     4.81610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.05028   -42.91151   -33.40124    -2.53313     7.14399     5.38301
  in kB     -25.60861   -30.48254   -23.72685    -1.79943     5.07479     3.82386
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -8.03 kB
  Total+kin.    -6.321     -13.766      -3.995      -0.792       7.982       3.100


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.52124841 eV

  energy  without entropy=    -1438.53351526  energy(sigma->0) =    -1438.52533736
 
 d Force =-0.4016262E+00[-0.534E+00,-0.269E+00]  d Energy =-0.4017791E+00 0.153E-03
 d Force =-0.4603447E+01[-0.652E+01,-0.269E+01]  d Ewald  =-0.4603049E+01-0.398E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0051
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.521248  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.122561 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5355: real time    0.6482
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4625.58       4576.92

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4011: real time   15.8075


--------------------------------------- Iteration   4272(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0990
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6822: real time    3.6825
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8133: real time    3.8710

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4019800E+00  (-0.4843641E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.5265984 magnetization 

  free energy =  -0.143811925559E+04  energy without entropy=  -0.143812548595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4272(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0713
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6651: real time    3.6654
       DOS:  cpu time    0.0017: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    3.8315

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7786223E-02  (-0.8528469E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.5224039 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  1.9667  1.9013  1.9013  1.7576  1.7576  1.2611  1.2611  1.0216  1.0216  0.8953
  0.8953  0.8621  0.8621  0.8292  0.6646  0.6646  0.6715  0.4557  0.4557  0.5410
  0.5410  0.2514  0.2514  0.4957  0.4957  0.3978  0.3978  0.5260  0.3500  0.3500
  0.3966  0.3966  0.3392  0.4716  0.3848  0.3848  0.4262

  free energy =  -0.143812704182E+04  energy without entropy=  -0.143813364447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4272(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0755
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3636: real time    3.3639
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5042: real time    3.5327

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2845363E-03  (-0.4568838E-03)
 number of electron     895.9999600 magnetization 
 augmentation part      199.5215501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  1.9276  1.8743  1.8743  1.6602  1.6602  1.4270  1.4270  1.0922  1.0922  0.8795
  0.8795  0.9151  0.7729  0.7729  0.7757  0.7757  0.5934  0.5934  0.4617  0.4617
  0.5123  0.5123  0.5222  0.5222  0.2532  0.2532  0.4005  0.4005  0.4754  0.4276
  0.4276  0.3537  0.3537  0.3417  0.4249  0.3787  0.3732  0.3732

  free energy =  -0.143812732635E+04  energy without entropy=  -0.143813392760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4272(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0832
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    2.2159: real time    2.2185
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2781: real time    2.3279

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1893612E-04  (-0.5564510E-04)
 number of electron     895.9999600 magnetization 
 augmentation part      199.5215501 magnetization 

  free energy =  -0.143812734529E+04  energy without entropy=  -0.143813399274E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5599: real time    0.5602
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17038.17961-17039.95665-17316.49872   -83.27900  -329.91647    90.27814
  Hartree  2684.18819  2711.10126  2441.93324   -85.86282  -317.80190    28.25961
  E(xc)   -3986.70360 -3988.21527 -3986.13696    -1.42185     0.06080     0.85290
  Local    2053.45545  2030.59813  2570.40420   173.71276   655.20290  -119.40681
  n-local -2671.22542 -2671.22542 -2671.22542     0.00000     0.00000     0.00000
  augment  1408.76026  1408.76026  1408.76026     0.00000     0.00000     0.00000
  Kinetic 10489.56076 10483.48337 10496.18968    -5.54302    -0.24939     4.57803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.77545   -41.08580   -32.20519    -2.39393     7.29594     4.56187
  in kB     -25.41338   -29.18564   -22.87722    -1.70055     5.18273     3.24056
  external pressure =      -25.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -7.25 kB
  Total+kin.    -5.929     -12.438      -3.367      -0.797       8.119       2.567


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.12734529 eV

  energy  without entropy=    -1438.13399274  energy(sigma->0) =    -1438.12956111
 
 d Force =-0.3939581E+00[-0.527E+00,-0.261E+00]  d Energy =-0.3939031E+00-0.550E-04
 d Force =-0.3886252E+01[-0.578E+01,-0.199E+01]  d Ewald  =-0.3885792E+01-0.460E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1318


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.127345  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.728658 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5360: real time    0.6592
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4629.52       4576.50

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3490: real time   15.7866


--------------------------------------- Iteration   4273(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0795
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.6911: real time    3.6915
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8213: real time    3.8616

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3944378E+00  (-0.5550291E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5393448 magnetization 

  free energy =  -0.143773288852E+04  energy without entropy=  -0.143773151062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4273(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0876
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.6714: real time    3.6719
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7986: real time    3.8533

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9260591E-02  (-0.9919171E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5391066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1011  1.9482  1.9482  1.6191  1.6191  1.4481  1.4284  0.9793  0.9793  0.9508
  0.9508  0.7666  0.6333  0.6333  0.6800  0.6800  0.4668  0.4668  0.6012  0.6012
  0.2255  0.2360  0.4805  0.4805  0.4454  0.4454  0.4114  0.4114  0.3408  0.3408
  0.4536  0.4536  0.3369  0.3625  0.3586

  free energy =  -0.143774214911E+04  energy without entropy=  -0.143774072002E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4273(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1062
    SETDIJ:  cpu time    0.0244: real time    0.0258
     EDDAV:  cpu time    3.3798: real time    3.3801
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5090: real time    3.5801

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3176204E-03  (-0.5016760E-03)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5382789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.1710  1.9151  1.9151  1.6347  1.6347  1.4413  1.4413  1.0043  1.0043  0.9605
  0.9605  0.7018  0.7018  0.6591  0.6591  0.7370  0.4493  0.4493  0.5921  0.5921
  0.4118  0.4118  0.2274  0.2515  0.4716  0.4716  0.3948  0.3948  0.3481  0.3481
  0.4371  0.4371  0.3530  0.3970  0.4499  0.4499

  free energy =  -0.143774246673E+04  energy without entropy=  -0.143774102421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4273(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0793
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    2.2575: real time    2.2578
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3202: real time    2.3655

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2439785E-04  (-0.5227560E-04)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5382789 magnetization 

  free energy =  -0.143774249113E+04  energy without entropy=  -0.143774104566E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0014
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17044.51874-17029.82730-17317.21777   -88.80771  -331.82811    88.30549
  Hartree  2681.20706  2718.48966  2439.85434   -89.44823  -319.35199    29.13260
  E(xc)   -3987.10586 -3988.58122 -3986.45178    -1.51341     0.07544     0.84671
  Local    2064.02479  2014.03136  2573.99725   183.06089   658.37601  -118.79610
  n-local -2672.40328 -2672.40328 -2672.40328     0.00000     0.00000     0.00000
  augment  1408.68096  1408.68096  1408.68096     0.00000     0.00000     0.00000
  Kinetic 10490.17904 10485.97941 10498.16946    -5.50145     0.06449     4.28547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.56750   -39.26189   -31.00231    -2.20991     7.33584     3.77416
  in kB     -25.26566   -27.89001   -22.02275    -1.56983     5.21107     2.68100
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -6.48 kB
  Total+kin.    -5.567     -11.116      -2.748      -0.761       8.139       2.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.74249113 eV

  energy  without entropy=    -1437.74104566  energy(sigma->0) =    -1437.74200930
 
 d Force =-0.3845773E+00[-0.517E+00,-0.252E+00]  d Energy =-0.3848542E+00 0.277E-03
 d Force =-0.3071894E+01[-0.495E+01,-0.119E+01]  d Ewald  =-0.3071374E+01-0.520E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0049
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.742491  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.343804 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5299: real time    0.6361
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4630.08       4578.75

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4192: real time   15.8411


--------------------------------------- Iteration   4274(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.2509
    SETDIJ:  cpu time    0.0250: real time    0.0730
     EDDAV:  cpu time    3.7054: real time    3.7057
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8338: real time    4.0945

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3865801E+00  (-0.6919182E-02)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5585503 magnetization 

  free energy =  -0.143735588666E+04  energy without entropy=  -0.143734479262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4274(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.1119
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6219: real time    3.6222
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7716: real time    3.8282

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1143267E-01  (-0.1209990E-01)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5506430 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2031  1.9417  1.9417  1.6408  1.6408  1.6335  1.1902  1.1025  1.1025  0.9366
  0.9366  0.7808  0.7808  0.7360  0.6409  0.6409  0.5627  0.5627  0.6207  0.6207
  0.4648  0.4648  0.2466  0.2466  0.4313  0.4313  0.4786  0.4786  0.4839  0.4678
  0.4678  0.2973  0.3738  0.3738  0.3508  0.3508  0.3881  0.3881

  free energy =  -0.143736731933E+04  energy without entropy=  -0.143735650726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4274(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0712
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4754: real time    3.4757
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6074: real time    3.6424

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4202984E-03  (-0.6491908E-03)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5533197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.2001  1.9390  1.9390  1.6547  1.6547  1.6736  1.1002  1.1002  1.1210  1.1210
  0.8271  0.8271  0.9124  0.5825  0.5825  0.6650  0.6650  0.7206  0.4819  0.4819
  0.6072  0.4420  0.4420  0.5241  0.5241  0.2446  0.2446  0.4597  0.4597  0.4687
  0.4687  0.2964  0.3798  0.3798  0.3482  0.3482  0.4519  0.3882  0.3882

  free energy =  -0.143736773963E+04  energy without entropy=  -0.143735689102E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4274(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0845
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3599: real time    2.3601
       DOS:  cpu time    0.0019: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    2.4366: real time    2.4815

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3071900E-04  (-0.6960506E-04)
 number of electron     895.9999565 magnetization 
 augmentation part      199.5533197 magnetization 

  free energy =  -0.143736777034E+04  energy without entropy=  -0.143735699017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5669: real time    0.5672
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0632: real time    0.0694
    FORHAR:  cpu time    0.0408: real time    0.0433
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17052.63323-17019.55412-17317.20611   -94.71037  -334.25245    85.54449
  Hartree  2676.47085  2726.05985  2438.86796   -93.00751  -321.16365    29.50917
  E(xc)   -3987.49733 -3988.93397 -3986.76653    -1.59564     0.08639     0.85613
  Local    2078.19127  1997.16205  2575.78624   192.77030   662.26400  -116.84084
  n-local -2673.58579 -2673.58579 -2673.58579     0.00000     0.00000     0.00000
  augment  1408.60098  1408.60098  1408.60098     0.00000     0.00000     0.00000
  Kinetic 10490.74434 10488.38115 10500.08915    -5.45384     0.36626     3.98416
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.34038   -37.50133   -29.84558    -1.99706     7.30056     3.05311
  in kB     -25.10433   -26.63938   -21.20106    -1.41863     5.18601     2.16880
  external pressure =      -24.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =     -5.73 kB
  Total+kin.    -5.178      -9.842      -2.171      -0.696       8.066       1.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.36777034 eV

  energy  without entropy=    -1437.35699017  energy(sigma->0) =    -1437.36417695
 
 d Force =-0.3741244E+00[-0.507E+00,-0.241E+00]  d Energy =-0.3747208E+00 0.596E-03
 d Force =-0.2170716E+01[-0.404E+01,-0.302E+00]  d Ewald  =-0.2170176E+01-0.539E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1369


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.367770  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.969083 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5452: real time    0.6542
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4630.36       4579.59

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6269: real time   16.2595


--------------------------------------- Iteration   4275(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0773
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7032: real time    3.7036
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8342: real time    3.8702

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.3748090E+00  (-0.5914862E-02)
 number of electron     895.9999461 magnetization 
 augmentation part      199.5701667 magnetization 

  free energy =  -0.143699293062E+04  energy without entropy=  -0.143697218131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4275(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0674
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6464: real time    3.6467
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7852: real time    3.8092

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1069251E-01  (-0.1133024E-01)
 number of electron     895.9999462 magnetization 
 augmentation part      199.5662040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.2544  2.0312  1.7082  1.7082  1.5787  1.2471  1.2471  1.1528  1.1528  0.9016
  0.9016  0.8622  0.6175  0.6175  0.6849  0.6849  0.6682  0.5472  0.5472  0.4742
  0.4742  0.2305  0.2305  0.4447  0.4447  0.4500  0.4500  0.3815  0.3815  0.3380
  0.3380  0.4290  0.3603  0.3708  0.3764  0.3764

  free energy =  -0.143700362313E+04  energy without entropy=  -0.143698288797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4275(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0768
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3953: real time    3.3956
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5249: real time    3.5659

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4667998E-03  (-0.6087548E-03)
 number of electron     895.9999462 magnetization 
 augmentation part      199.5680489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.2517  2.0496  1.7058  1.7058  1.5715  1.2649  1.2649  1.1924  1.1924  0.9628
  0.9628  0.9035  0.6442  0.6442  0.6900  0.6900  0.7092  0.7092  0.4682  0.4682
  0.5063  0.5063  0.2399  0.2399  0.3743  0.3743  0.4819  0.4095  0.4095  0.4303
  0.3587  0.3587  0.3546  0.3546  0.3853  0.3853  0.3533

  free energy =  -0.143700408993E+04  energy without entropy=  -0.143698340649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4275(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0787
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4117: real time    2.4119
       DOS:  cpu time    0.0019: real time    0.3087
    --------------------------------------------
      LOOP:  cpu time    2.4755: real time    2.8243

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4560443E-04  (-0.7400766E-04)
 number of electron     895.9999462 magnetization 
 augmentation part      199.5680489 magnetization 

  free energy =  -0.143700413553E+04  energy without entropy=  -0.143698339565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17062.48118-17009.25467-17316.46373  -100.99301  -337.05344    81.99052
  Hartree  2670.49932  2733.46712  2438.26858   -97.04480  -322.81335    29.34606
  E(xc)   -3987.87006 -3989.26889 -3987.07636    -1.67072     0.09717     0.87621
  Local    2095.23968  1980.36780  2576.41136   203.35184   666.31329  -113.50567
  n-local -2674.75143 -2674.75143 -2674.75143     0.00000     0.00000     0.00000
  augment  1408.52962  1408.52962  1408.52962     0.00000     0.00000     0.00000
  Kinetic 10491.30201 10490.71942 10501.94907    -5.40273     0.62343     3.71707
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.16353   -35.82251   -28.76437    -1.75942     7.16711     2.42420
  in kB     -24.97870   -25.44681   -20.43301    -1.24982     5.09121     1.72205
  external pressure =      -23.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -5.03 kB
  Total+kin.    -4.814      -8.629      -1.652      -0.605       7.883       1.249


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.00413553 eV

  energy  without entropy=    -1436.98339565  energy(sigma->0) =    -1436.99722224
 
 d Force =-0.3631850E+00[-0.497E+00,-0.230E+00]  d Energy =-0.3636348E+00 0.450E-03
 d Force =-0.1194418E+01[-0.305E+01, 0.663E+00]  d Ewald  =-0.1193865E+01-0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.004136  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.605448 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5292: real time    0.6078
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4630.92       4584.94

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5531: real time   16.2677


--------------------------------------- Iteration   4276(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0777
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7929: real time    3.7933
       DOS:  cpu time    0.0020: real time    1.3620
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9209: real time    5.3215

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3634918E+00  (-0.6319215E-02)
 number of electron     895.9999350 magnetization 
 augmentation part      199.5849996 magnetization 

  free energy =  -0.143664059811E+04  energy without entropy=  -0.143660968845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4276(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.3161
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5948: real time    3.5951
       DOS:  cpu time    0.0018: real time    0.0033
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7319: real time    4.0055

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1113165E-01  (-0.1175407E-01)
 number of electron     895.9999350 magnetization 
 augmentation part      199.5826811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.2552  2.0485  1.8011  1.8011  1.5707  1.2842  1.2842  1.2807  1.2807  1.0415
  1.0415  0.6986  0.6986  0.8026  0.7425  0.7425  0.6893  0.6893  0.4822  0.4822
  0.5659  0.4712  0.4712  0.4335  0.4335  0.2367  0.2585  0.3105  0.3105  0.3865
  0.3865  0.4325  0.4325  0.4521  0.4521  0.4217  0.3529  0.3529  0.3529

  free energy =  -0.143665172976E+04  energy without entropy=  -0.143662125024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4276(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4203: real time    3.4206
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5489: real time    3.5848

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5036780E-03  (-0.6067133E-03)
 number of electron     895.9999350 magnetization 
 augmentation part      199.5829828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7571
  2.2412  2.0245  1.7436  1.7436  1.3810  1.3810  1.1913  1.0334  1.0334  0.8205
  0.8205  0.6692  0.6692  0.7021  0.7021  0.5114  0.5114  0.5710  0.5710  0.5116
  0.5116  0.4405  0.4405  0.2339  0.2396  0.3743  0.3743  0.4143  0.4143  0.3514
  0.3514  0.3894  0.3894  0.3711  0.3711

  free energy =  -0.143665223344E+04  energy without entropy=  -0.143662179985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4276(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0624
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2997: real time    2.3000
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3649: real time    2.3899

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5048145E-04  (-0.7040302E-04)
 number of electron     895.9999350 magnetization 
 augmentation part      199.5829828 magnetization 

  free energy =  -0.143665228392E+04  energy without entropy=  -0.143662190949E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5519: real time    0.5525
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.99025-16999.05547-17314.99805  -107.66562  -340.08348    77.63999
  Hartree  2662.46570  2740.42228  2438.63928  -101.33200  -324.44386    28.80643
  E(xc)   -3988.21998 -3989.58294 -3987.37789    -1.73439     0.10961     0.90427
  Local    2115.93643  1964.05888  2575.27575   214.56995   670.56616  -108.92573
  n-local -2675.96722 -2675.96722 -2675.96722     0.00000     0.00000     0.00000
  augment  1408.46736  1408.46736  1408.46736     0.00000     0.00000     0.00000
  Kinetic 10491.89960 10493.02200 10503.74269    -5.36165     0.81056     3.50182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.03984   -34.26659   -27.84955    -1.52371     6.95899     1.92676
  in kB     -24.89084   -24.34155   -19.78316    -1.08238     4.94338     1.36869
  external pressure =      -23.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -4.41 kB
  Total+kin.    -4.483      -7.509      -1.253      -0.506       7.607       0.964


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.65228392 eV

  energy  without entropy=    -1436.62190949  energy(sigma->0) =    -1436.64215911
 
 d Force =-0.3516950E+00[-0.485E+00,-0.218E+00]  d Energy =-0.3518516E+00 0.157E-03
 d Force =-0.1563251E+00[-0.200E+01, 0.169E+01]  d Ewald  =-0.1557747E+00-0.550E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1645


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.652284  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.253596 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5300: real time    0.7200
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36868.08 KBytes
  max/ min on nodes  :       4628.81       4589.16

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5045: real time   17.5982


--------------------------------------- Iteration   4277(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0831
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    3.7395: real time    3.7399
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8662: real time    3.9130

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3504340E+00  (-0.6066700E-02)
 number of electron     895.9999338 magnetization 
 augmentation part      199.6012114 magnetization 

  free energy =  -0.143630179948E+04  energy without entropy=  -0.143626233219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4277(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6348: real time    3.6351
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7659: real time    3.7966

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1027688E-01  (-0.1096187E-01)
 number of electron     895.9999338 magnetization 
 augmentation part      199.5990986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7545
  2.2607  1.9769  1.7247  1.7247  1.4253  1.4253  1.2619  1.1273  1.1273  0.7805
  0.7805  0.7788  0.7788  0.7172  0.7172  0.6014  0.6014  0.6255  0.1958  0.4507
  0.4507  0.4701  0.4701  0.2415  0.4964  0.4964  0.4015  0.4015  0.3640  0.3640
  0.3466  0.3466  0.4058  0.4058  0.3486  0.4123  0.4123

  free energy =  -0.143631207636E+04  energy without entropy=  -0.143627240732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4277(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0684
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4230: real time    3.4233
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5571: real time    3.5878

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4598552E-03  (-0.5948904E-03)
 number of electron     895.9999338 magnetization 
 augmentation part      199.5984799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7579
  2.2617  1.9811  1.7326  1.7326  1.4222  1.4222  1.2582  1.1765  1.1765  0.9462
  0.9462  0.8299  0.8299  0.6982  0.6982  0.5675  0.5675  0.5937  0.5937  0.1978
  0.4721  0.4721  0.4769  0.4769  0.2365  0.3976  0.3976  0.4095  0.4095  0.3818
  0.3818  0.3680  0.3680  0.3500  0.3783  0.3783  0.4068  0.4068

  free energy =  -0.143631253622E+04  energy without entropy=  -0.143627289077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4277(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3337: real time    2.3339
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4052: real time    2.4284

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4618074E-04  (-0.6711580E-04)
 number of electron     895.9999338 magnetization 
 augmentation part      199.5984799 magnetization 

  free energy =  -0.143631258240E+04  energy without entropy=  -0.143627281775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5568: real time    0.5576
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.06215-16989.08710-17312.82497  -114.73862  -343.19053    72.49317
  Hartree  2653.44701  2747.18345  2439.26060  -105.71021  -325.88279    27.62416
  E(xc)   -3988.55692 -3989.88361 -3987.67303    -1.78695     0.12268     0.93791
  Local    2139.11637  1948.13625  2573.23233   226.27814   674.71106  -102.85597
  n-local -2677.14313 -2677.14313 -2677.14313     0.00000     0.00000     0.00000
  augment  1408.40373  1408.40373  1408.40373     0.00000     0.00000     0.00000
  Kinetic 10492.51086 10495.22336 10505.37007    -5.33039     0.92790     3.38339
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.91570   -32.79852   -27.00588    -1.28802     6.68833     1.58266
  in kB     -24.80266   -23.29870   -19.18385    -0.91496     4.75111     1.12426
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -3.84 kB
  Total+kin.    -4.151      -6.455      -0.900      -0.401       7.249       0.783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.31258240 eV

  energy  without entropy=    -1436.27281775  energy(sigma->0) =    -1436.29932751
 
 d Force =-0.3395795E+00[-0.473E+00,-0.206E+00]  d Energy =-0.3397015E+00 0.122E-03
 d Force = 0.9295582E+00[-0.913E+00, 0.277E+01]  d Ewald  = 0.9301113E+00-0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1378


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.312582  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.913895 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5353: real time    0.7520
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4627.83       4590.28

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5558: real time   16.0455


--------------------------------------- Iteration   4278(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0734
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7769: real time    3.7773
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    3.9406

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3385839E+00  (-0.6200280E-02)
 number of electron     895.9999383 magnetization 
 augmentation part      199.6149269 magnetization 

  free energy =  -0.143597395234E+04  energy without entropy=  -0.143592516364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4278(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6616: real time    3.6620
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0631
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8307

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1013709E-01  (-0.1074291E-01)
 number of electron     895.9999383 magnetization 
 augmentation part      199.6127562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7599
  2.1771  2.1771  1.6477  1.5673  1.5673  1.2410  1.2410  1.1366  1.1366  0.8722
  0.8722  0.7697  0.6677  0.6677  0.5274  0.5274  0.6469  0.5502  0.5502  0.4441
  0.4441  0.4245  0.4245  0.2233  0.2595  0.3617  0.3617  0.3039  0.4268  0.4268
  0.4338  0.4338  0.3400  0.3604  0.3828

  free energy =  -0.143598408943E+04  energy without entropy=  -0.143593536800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4278(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0737
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.4078: real time    3.4081
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0069: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5398: real time    3.5760

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4642275E-03  (-0.5803511E-03)
 number of electron     895.9999383 magnetization 
 augmentation part      199.6125162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  2.2022  2.2022  1.6394  1.5791  1.5791  1.4216  1.1397  1.1397  1.0270  0.9289
  0.9289  0.7503  0.7503  0.7655  0.6445  0.5397  0.5397  0.4535  0.4535  0.5396
  0.5396  0.4210  0.4210  0.2049  0.2196  0.3426  0.3426  0.4649  0.4649  0.2992
  0.4204  0.4204  0.3450  0.3995  0.3751  0.3837

  free energy =  -0.143598455366E+04  energy without entropy=  -0.143593585324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4278(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0695: real time    0.1060
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2954: real time    2.2957
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3910: real time    2.4279

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4208489E-04  (-0.6241157E-04)
 number of electron     895.9999383 magnetization 
 augmentation part      199.6125162 magnetization 

  free energy =  -0.143598459574E+04  energy without entropy=  -0.143593595084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5571: real time    0.5576
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17101.57050-16979.47658-17309.97382  -122.21944  -346.22520    66.55454
  Hartree  2643.29989  2753.79896  2440.38818  -110.25937  -327.14327    25.89298
  E(xc)   -3988.87827 -3990.17233 -3987.96289    -1.82756     0.13903     0.97440
  Local    2164.78196  1932.66551  2570.01552   238.55448   678.64845   -95.41105
  n-local -2678.33994 -2678.33994 -2678.33994     0.00000     0.00000     0.00000
  augment  1408.33947  1408.33947  1408.33947     0.00000     0.00000     0.00000
  Kinetic 10493.14263 10497.34252 10506.83238    -5.31146     0.96369     3.36654
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.85624   -31.47388   -26.33259    -1.06335     6.38269     1.37741
  in kB     -24.76041   -22.35773   -18.70557    -0.75536     4.53400     0.97846
  external pressure =      -21.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -3.35 kB
  Total+kin.    -3.867      -5.508      -0.661      -0.297       6.831       0.692


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.98459574 eV

  energy  without entropy=    -1435.93595084  energy(sigma->0) =    -1435.96838077
 
 d Force =-0.3274690E+00[-0.462E+00,-0.193E+00]  d Energy =-0.3279867E+00 0.518E-03
 d Force = 0.2046098E+01[ 0.207E+00, 0.389E+01]  d Ewald  = 0.2046635E+01-0.537E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1049


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.984596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.585908 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5285: real time    0.5882
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4628.25       4592.53

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5759: real time   15.9024


--------------------------------------- Iteration   4279(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1086
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7759: real time    3.7763
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9025: real time    3.9752

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3280415E+00  (-0.6815678E-02)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6293756 magnetization 

  free energy =  -0.143565651219E+04  energy without entropy=  -0.143559872724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4279(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.6348: real time    3.6352
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7662: real time    3.7971

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1058035E-01  (-0.1118569E-01)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6262573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.2042  2.2042  1.6612  1.6271  1.6271  1.4325  1.2169  1.2169  0.8737  0.8737
  0.8807  0.8807  0.8887  0.8887  0.4785  0.4785  0.5937  0.5937  0.6406  0.6406
  0.2067  0.4123  0.4123  0.5024  0.5024  0.2873  0.2873  0.4231  0.4231  0.3514
  0.3514  0.4363  0.4363  0.3251  0.4290  0.3890  0.3890  0.3693

  free energy =  -0.143566709254E+04  energy without entropy=  -0.143560945151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4279(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3684: real time    3.3687
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4977: real time    3.5304

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4972365E-03  (-0.5836029E-03)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6273293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.1974  2.1974  1.6911  1.6404  1.6404  1.4300  1.2412  1.2412  0.9133  0.9133
  0.9228  0.9228  0.8657  0.8657  0.6509  0.6509  0.6639  0.4951  0.4951  0.5961
  0.5961  0.4606  0.4606  0.4277  0.4277  0.1987  0.4174  0.4174  0.4337  0.4337
  0.3636  0.3636  0.2889  0.2889  0.4293  0.4012  0.3250  0.3497  0.3497

  free energy =  -0.143566758978E+04  energy without entropy=  -0.143560996129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4279(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0758
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2909: real time    2.2912
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3545: real time    2.3944

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4984911E-04  (-0.6488009E-04)
 number of electron     895.9999468 magnetization 
 augmentation part      199.6273293 magnetization 

  free energy =  -0.143566763963E+04  energy without entropy=  -0.143561002541E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.36450-16970.34497-17306.48486  -130.10812  -349.04994    59.83256
  Hartree  2631.91654  2760.01104  2441.92192  -115.04882  -328.15221    23.46102
  E(xc)   -3989.16887 -3990.43697 -3988.23869    -1.85304     0.16194     1.01044
  Local    2192.91349  1918.02940  2565.79620   251.47645   682.18249   -86.45282
  n-local -2679.56099 -2679.56099 -2679.56099     0.00000     0.00000     0.00000
  augment  1408.30472  1408.30472  1408.30472     0.00000     0.00000     0.00000
  Kinetic 10493.82323 10499.41301 10508.16478    -5.30071     0.91059     3.46597
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.76786   -30.21624   -25.72841    -0.83424     6.05287     1.31716
  in kB     -24.69764   -21.46435   -18.27638    -0.59261     4.29970     0.93565
  external pressure =      -21.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.88 kB
  Total+kin.    -3.571      -4.613      -0.459      -0.184       6.365       0.690


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.66763963 eV

  energy  without entropy=    -1435.61002541  energy(sigma->0) =    -1435.64843489
 
 d Force =-0.3165240E+00[-0.452E+00,-0.181E+00]  d Energy =-0.3169561E+00 0.432E-03
 d Force = 0.3173422E+01[ 0.133E+01, 0.501E+01]  d Ewald  = 0.3173937E+01-0.515E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1087


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.667640  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.268952 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5170: real time    0.5760
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4631.20       4589.72

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4520: real time   15.7731


--------------------------------------- Iteration   4280(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0904
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7056: real time    3.7059
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8369: real time    3.8855

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3184433E+00  (-0.7317624E-02)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6456376 magnetization 

  free energy =  -0.143534914645E+04  energy without entropy=  -0.143528246794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4280(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0575: real time    0.0916
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6664: real time    3.6667
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8171: real time    3.8521

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1119831E-01  (-0.1177574E-01)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6423110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  2.1894  2.1894  1.6176  1.6176  1.3954  1.3954  1.1265  1.0242  1.0242  0.9867
  0.8805  0.8805  0.8181  0.8181  0.6912  0.5655  0.5655  0.1776  0.4821  0.4821
  0.4270  0.4270  0.5292  0.5292  0.3003  0.3003  0.4363  0.4363  0.3039  0.3295
  0.4470  0.3864  0.3864  0.3841  0.3841  0.4057

  free energy =  -0.143536034476E+04  energy without entropy=  -0.143529384058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4280(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.0987
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4125: real time    3.4128
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5394: real time    3.6059

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5471520E-03  (-0.6233534E-03)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6435528 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.1879  2.1879  1.6469  1.6469  1.4035  1.4035  1.0916  1.0916  1.0696  0.8993
  0.8993  0.9036  0.8116  0.8116  0.7237  0.1888  0.5603  0.5603  0.5700  0.5700
  0.4896  0.4896  0.4535  0.4535  0.2981  0.2981  0.4236  0.4236  0.3043  0.3287
  0.4548  0.3989  0.3989  0.3903  0.3903  0.4069  0.4069

  free energy =  -0.143536089191E+04  energy without entropy=  -0.143529428955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4280(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0529: real time    0.0752
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3094: real time    2.3097
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3900: real time    2.4131

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.6246116E-04  (-0.7202959E-04)
 number of electron     895.9999581 magnetization 
 augmentation part      199.6435528 magnetization 

  free energy =  -0.143536095438E+04  energy without entropy=  -0.143529446967E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5574: real time    0.5576
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.27230-16961.80227-17302.41333  -138.39558  -351.54186    52.33980
  Hartree  2619.31772  2765.59072  2444.18513  -120.20789  -328.90351    20.52696
  E(xc)   -3989.43265 -3990.67844 -3988.50117    -1.86399     0.19462     1.04718
  Local    2223.33759  1904.62563  2560.31165   265.14367   685.21270   -76.20575
  n-local -2680.77555 -2680.77555 -2680.77555     0.00000     0.00000     0.00000
  augment  1408.30676  1408.30676  1408.30676     0.00000     0.00000     0.00000
  Kinetic 10494.58475 10501.43269 10509.38107    -5.28003     0.75633     3.66753
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.56515   -28.93193   -25.13692    -0.60381     5.71827     1.37572
  in kB     -24.55364   -20.55203   -17.85621    -0.42892     4.06202     0.97725
  external pressure =      -20.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -2.39 kB
  Total+kin.    -3.203      -3.704      -0.251      -0.063       5.872       0.758


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.36095438 eV

  energy  without entropy=    -1435.29446967  energy(sigma->0) =    -1435.33879281
 
 d Force =-0.3064437E+00[-0.443E+00,-0.170E+00]  d Energy =-0.3066853E+00 0.242E-03
 d Force = 0.4293022E+01[ 0.245E+01, 0.614E+01]  d Ewald  = 0.4293560E+01-0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.360954  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.962267 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5356: real time    0.6198
    FEWALD:  cpu time    0.0086: real time    0.0098

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4630.22       4592.39

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5442: real time   15.9011


--------------------------------------- Iteration   4281(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0784
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8004: real time    3.8007
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9290: real time    3.9694

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3070589E+00  (-0.6699211E-02)
 number of electron     895.9999627 magnetization 
 augmentation part      199.6615425 magnetization 

  free energy =  -0.143505383306E+04  energy without entropy=  -0.143497892054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4281(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.1386
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6344: real time    3.6347
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8692

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9882518E-02  (-0.1047683E-01)
 number of electron     895.9999627 magnetization 
 augmentation part      199.6583825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7642
  2.1791  2.1791  1.6761  1.6761  1.3907  1.3907  1.2540  1.2540  1.0598  0.9522
  0.9522  0.8688  0.8688  0.7785  0.7785  0.5512  0.5512  0.6745  0.6745  0.2166
  0.5484  0.5484  0.3022  0.3022  0.4315  0.4315  0.4740  0.4740  0.4915  0.3065
  0.3200  0.3657  0.3657  0.4195  0.4195  0.4409  0.4409  0.3761  0.4177

  free energy =  -0.143506371558E+04  energy without entropy=  -0.143498889547E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4281(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.1164
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5365: real time    3.5376
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0603
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6638: real time    3.7499

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4849601E-03  (-0.6118470E-03)
 number of electron     895.9999627 magnetization 
 augmentation part      199.6591436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.1451  2.1451  1.5194  1.5194  1.4674  1.3510  1.3510  0.9987  0.9647  0.9647
  0.8156  0.8156  0.7053  0.7053  0.6737  0.6737  0.5464  0.5464  0.5906  0.2061
  0.4339  0.4339  0.4627  0.4627  0.3934  0.3934  0.2953  0.2953  0.3569  0.3569
  0.3284  0.4370  0.3867  0.3867  0.3888

  free energy =  -0.143506420054E+04  energy without entropy=  -0.143498918006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4281(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0670
    SETDIJ:  cpu time    0.0255: real time    0.0259
     EDDAV:  cpu time    2.3088: real time    2.3091
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3743: real time    2.4042

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2827986E-04  (-0.7906295E-04)
 number of electron     895.9999627 magnetization 
 augmentation part      199.6591436 magnetization 

  free energy =  -0.143506422882E+04  energy without entropy=  -0.143498920872E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17152.10528-16953.94049-17297.82792  -147.05882  -353.60056    44.09478
  Hartree  2605.73215  2770.64059  2446.88056  -125.52047  -329.29430    16.89938
  E(xc)   -3989.67674 -3990.90253 -3988.75627    -1.85691     0.23553     1.08427
  Local    2255.58655  1892.36596  2553.86859   279.33751   687.51791   -64.50128
  n-local -2682.00330 -2682.00330 -2682.00330     0.00000     0.00000     0.00000
  augment  1408.32681  1408.32681  1408.32681     0.00000     0.00000     0.00000
  Kinetic 10495.39441 10503.35411 10510.44811    -5.26605     0.52666     3.95800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.37688   -27.79032   -24.69489    -0.36474     5.38524     1.53515
  in kB     -24.41990   -19.74108   -17.54221    -0.25910     3.82545     1.09050
  external pressure =      -20.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -1.96 kB
  Total+kin.    -2.859      -2.903      -0.130       0.069       5.360       0.880


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06422882 eV

  energy  without entropy=    -1434.98920872  energy(sigma->0) =    -1435.03922212
 
 d Force =-0.2965974E+00[-0.433E+00,-0.160E+00]  d Energy =-0.2967256E+00 0.128E-03
 d Force = 0.5385411E+01[ 0.354E+01, 0.723E+01]  d Ewald  = 0.5385957E+01-0.546E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.064229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.665541 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5279: real time    0.6279
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4631.20       4595.06

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6905: real time   16.1272


--------------------------------------- Iteration   4282(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0884
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7528: real time    3.7531
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8806: real time    3.9304

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2960981E+00  (-0.4667530E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6761250 magnetization 

  free energy =  -0.143476810248E+04  energy without entropy=  -0.143468535761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4282(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0716
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.6506: real time    3.6510
       DOS:  cpu time    0.0019: real time    0.0042
    CHARGE:  cpu time    0.0587: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8263

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8609318E-02  (-0.9257249E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6735449 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7651
  2.1377  2.1377  1.5747  1.5747  1.4533  1.4533  1.1723  1.1723  1.2298  1.1894
  0.8394  0.8394  0.7494  0.7494  0.6911  0.6911  0.6289  0.5299  0.5299  0.4465
  0.4465  0.5191  0.5191  0.2321  0.4199  0.4199  0.2882  0.2882  0.4753  0.3681
  0.3681  0.3327  0.3327  0.3355  0.4008  0.3852  0.3852

  free energy =  -0.143477671180E+04  energy without entropy=  -0.143469407846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4282(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1245
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.3431: real time    3.3435
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4736: real time    3.5611

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3953420E-03  (-0.5160937E-03)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6741258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.1351  2.1351  1.6978  1.6978  1.5513  1.5513  1.1904  1.1904  1.1929  1.1929
  0.8527  0.8527  0.7653  0.7653  0.6828  0.6828  0.6828  0.6828  0.5340  0.5340
  0.5883  0.4479  0.4479  0.4623  0.4623  0.3925  0.3925  0.2737  0.2737  0.3454
  0.3454  0.2956  0.3427  0.3427  0.3377  0.3902  0.3902  0.3906

  free energy =  -0.143477710714E+04  energy without entropy=  -0.143469461550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4282(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0974
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2914: real time    2.2917
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3527: real time    2.4159

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2743499E-04  (-0.6602258E-04)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6741258 magnetization 

  free energy =  -0.143477713458E+04  energy without entropy=  -0.143469460254E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0423: real time    0.0425
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0125
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17170.66003-16946.83034-17292.81308  -156.05875  -355.15239    35.12052
  Hartree  2591.82450  2775.03156  2449.74812  -130.85737  -329.36188    12.75288
  E(xc)   -3989.90629 -3991.11914 -3989.00909    -1.83276     0.28605     1.12172
  Local    2288.76250  1881.44402  2546.84063   293.87179   689.08143   -51.53201
  n-local -2683.23257 -2683.23257 -2683.23257     0.00000     0.00000     0.00000
  augment  1408.33599  1408.33599  1408.33599     0.00000     0.00000     0.00000
  Kinetic 10496.23178 10505.18315 10511.36210    -5.24017     0.23381     4.32012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.27560   -26.81881   -24.39936    -0.11726     5.08702     1.78322
  in kB     -24.34796   -19.05096   -17.33229    -0.08330     3.61361     1.26673
  external pressure =      -20.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.64 kB
  Total+kin.    -2.593      -2.228      -0.092       0.214       4.861       1.046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.77713458 eV

  energy  without entropy=    -1434.69460254  energy(sigma->0) =    -1434.74962390
 
 d Force =-0.2871497E+00[-0.425E+00,-0.150E+00]  d Energy =-0.2870942E+00-0.555E-04
 d Force = 0.6429423E+01[ 0.457E+01, 0.829E+01]  d Ewald  = 0.6429991E+01-0.568E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1189


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.777135  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.378447 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5324: real time    0.6258
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4630.92       4596.05

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4571: real time   15.9348


--------------------------------------- Iteration   4283(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0783
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7622: real time    3.7626
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0028: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8936: real time    3.9310

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2854297E+00  (-0.4218538E-02)
 number of electron     896.0000093 magnetization 
 augmentation part      199.6894213 magnetization 

  free energy =  -0.143449167742E+04  energy without entropy=  -0.143440236329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4283(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0764
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6831: real time    3.6835
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8532

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7337584E-02  (-0.7939042E-02)
 number of electron     896.0000093 magnetization 
 augmentation part      199.6859599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  1.9847  1.9847  1.7465  1.7465  1.6733  1.4844  1.4844  1.2577  1.2577  1.1022
  0.7686  0.7686  0.7591  0.7591  0.6043  0.6043  0.6405  0.6405  0.5086  0.5086
  0.4142  0.4142  0.5448  0.3648  0.3648  0.3970  0.3970  0.2946  0.2946  0.3405
  0.3405  0.3207  0.4138  0.4138  0.3946

  free energy =  -0.143449901500E+04  energy without entropy=  -0.143440963316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4283(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0781
    SETDIJ:  cpu time    0.0258: real time    0.0264
     EDDAV:  cpu time    3.3608: real time    3.3611
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4907: real time    3.5337

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2890941E-03  (-0.4644714E-03)
 number of electron     896.0000092 magnetization 
 augmentation part      199.6862700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.0291  2.0291  1.8215  1.7002  1.7002  1.4745  1.4745  1.2409  1.2409  0.9309
  0.9309  0.8005  0.8005  0.7470  0.6789  0.6789  0.6139  0.6139  0.4922  0.4922
  0.5497  0.4121  0.4121  0.5125  0.3326  0.3326  0.4062  0.4062  0.3114  0.3114
  0.3046  0.3870  0.3870  0.3475  0.3475  0.3977

  free energy =  -0.143449930409E+04  energy without entropy=  -0.143441021154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4283(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0805
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2074: real time    2.2077
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2713: real time    2.3157

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1186549E-04  (-0.5534562E-04)
 number of electron     896.0000092 magnetization 
 augmentation part      199.6862700 magnetization 

  free energy =  -0.143449931596E+04  energy without entropy=  -0.143441020221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.72130-16940.51864-17287.46838  -165.33786  -356.15287    25.44639
  Hartree  2577.08953  2778.82240  2452.82951  -136.21566  -328.88568     7.99822
  E(xc)   -3990.13055 -3991.33056 -3989.26519    -1.78958     0.34487     1.16318
  Local    2323.10352  1871.77174  2539.18710   308.68478   689.57389   -37.21951
  n-local -2684.44233 -2684.44233 -2684.44233     0.00000     0.00000     0.00000
  augment  1408.33427  1408.33427  1408.33427     0.00000     0.00000     0.00000
  Kinetic 10497.15833 10506.92461 10512.15349    -5.19843    -0.11731     4.69839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.24002   -26.07000   -24.30301     0.14325     4.76290     2.08668
  in kB     -24.32268   -18.51904   -17.26384     0.10176     3.38336     1.48229
  external pressure =      -20.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.43 kB
  Total+kin.    -2.391      -1.718      -0.172       0.375       4.338       1.234


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.49931596 eV

  energy  without entropy=    -1434.41020221  energy(sigma->0) =    -1434.46961138
 
 d Force =-0.2776862E+00[-0.415E+00,-0.140E+00]  d Energy =-0.2778186E+00 0.132E-03
 d Force = 0.7404213E+01[ 0.553E+01, 0.928E+01]  d Ewald  = 0.7404815E+01-0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1600


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.499316  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.100629 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5368: real time    0.6364
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4635.84       4592.95

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4602: real time   15.8907


--------------------------------------- Iteration   4284(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0832
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7361: real time    3.7365
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8633: real time    3.9083

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2766628E+00  (-0.4646179E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.7002853 magnetization 

  free energy =  -0.143422264132E+04  energy without entropy=  -0.143412867911E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4284(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0890
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6430: real time    3.6435
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7736: real time    3.8281

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7608110E-02  (-0.8293195E-02)
 number of electron     896.0000304 magnetization 
 augmentation part      199.7004282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7988
  2.0833  2.0833  1.9575  1.7147  1.7147  1.4924  1.4924  1.2786  1.2786  0.9842
  0.9842  0.8349  0.8349  0.7645  0.7000  0.7000  0.6451  0.6451  0.6017  0.6017
  0.4043  0.4043  0.4996  0.4996  0.4321  0.4321  0.3764  0.3764  0.4025  0.4025
  0.2688  0.3022  0.3022  0.3420  0.3420  0.3391  0.4313  0.4049

  free energy =  -0.143423024943E+04  energy without entropy=  -0.143413591415E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4284(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0675
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4194: real time    3.4197
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5563: real time    3.5818

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3279608E-03  (-0.4774429E-03)
 number of electron     896.0000304 magnetization 
 augmentation part      199.6993573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.0673  2.0673  1.9872  1.7290  1.7290  1.4904  1.4904  1.2894  1.2894  0.9311
  0.9311  0.9639  0.9639  0.6889  0.6889  0.7530  0.6749  0.6749  0.5730  0.5730
  0.5256  0.5256  0.4173  0.4173  0.3038  0.3038  0.3426  0.3426  0.4713  0.4713
  0.4033  0.4033  0.3067  0.3067  0.3212  0.3710  0.3710  0.4023  0.4023

  free energy =  -0.143423057739E+04  energy without entropy=  -0.143413627170E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4284(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0823
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1982: real time    2.1984
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2605: real time    2.3084

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2562717E-04  (-0.5464859E-04)
 number of electron     896.0000304 magnetization 
 augmentation part      199.6993573 magnetization 

  free energy =  -0.143423060302E+04  energy without entropy=  -0.143413622197E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5559: real time    0.5560
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.06685-16935.02767-17281.90288  -174.81838  -356.58651    15.10910
  Hartree  2561.81185  2782.12151  2456.24251  -141.93360  -328.17341     2.55647
  E(xc)   -3990.33482 -3991.52300 -3989.51236    -1.73004     0.41628     1.20866
  Local    2358.23199  1863.42337  2531.00252   324.05936   689.32586   -21.54899
  n-local -2685.61672 -2685.61672 -2685.61672     0.00000     0.00000     0.00000
  augment  1408.35614  1408.35614  1408.35614     0.00000     0.00000     0.00000
  Kinetic 10498.14480 10508.56256 10512.78246    -5.13397    -0.51304     5.07444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.10509   -25.33528   -24.27980     0.44336     4.46917     2.39968
  in kB     -24.22683   -17.99712   -17.24735     0.31495     3.17471     1.70463
  external pressure =      -19.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.21 kB
  Total+kin.    -2.139      -1.224      -0.277       0.570       3.838       1.410


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.23060302 eV

  energy  without entropy=    -1434.13622197  energy(sigma->0) =    -1434.19914267
 
 d Force =-0.2683425E+00[-0.407E+00,-0.130E+00]  d Energy =-0.2687129E+00 0.370E-03
 d Force = 0.8288452E+01[ 0.640E+01, 0.102E+02]  d Ewald  = 0.8289078E+01-0.626E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.230603  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.831916 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5419: real time    0.6436
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4635.56       4594.08

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3983: real time   16.0100


--------------------------------------- Iteration   4285(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0668
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7647: real time    3.7651
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8957: real time    3.9225

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2685402E+00  (-0.5154357E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7138412 magnetization 

  free energy =  -0.143396203716E+04  energy without entropy=  -0.143386348754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4285(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0757
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6635: real time    3.6639
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.8004: real time    3.8333

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8800707E-02  (-0.9453689E-02)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7129367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  1.9645  1.9645  1.9298  1.9298  1.4552  1.4552  1.1914  1.1914  1.2331  1.2331
  0.9274  0.9274  0.6055  0.6055  0.6671  0.6671  0.6661  0.6661  0.4523  0.4523
  0.5177  0.5177  0.3673  0.3673  0.4588  0.4588  0.2622  0.3900  0.3900  0.3405
  0.3405  0.2981  0.3277  0.3277  0.3808  0.3596

  free energy =  -0.143397083786E+04  energy without entropy=  -0.143387255262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4285(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0760
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4777: real time    3.4780
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6091: real time    3.6495

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3525275E-03  (-0.5716284E-03)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7130099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.0863  2.0863  1.8152  1.8152  1.4781  1.4781  1.1760  1.1760  1.2196  1.2196
  0.9674  0.9674  0.6352  0.6352  0.6740  0.6740  0.7039  0.7039  0.6272  0.4521
  0.4521  0.2384  0.3609  0.3609  0.4649  0.4649  0.4373  0.4373  0.3772  0.3772
  0.3018  0.3018  0.3544  0.3544  0.3799  0.3799  0.3465

  free energy =  -0.143397119039E+04  energy without entropy=  -0.143387308826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4285(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0747
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2619: real time    2.2622
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3256: real time    2.3641

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3995874E-04  (-0.6732027E-04)
 number of electron     896.0000339 magnetization 
 augmentation part      199.7130099 magnetization 

  free energy =  -0.143397123035E+04  energy without entropy=  -0.143387299688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.47083-16930.35390-17276.23843  -184.40360  -356.46725     4.15164
  Hartree  2546.64311  2784.35668  2459.73066  -147.60831  -327.12623    -3.41886
  E(xc)   -3990.51023 -3991.68501 -3989.74192    -1.65597     0.50040     1.25515
  Local    2393.20577  1856.93291  2522.61380   339.44285   688.20038    -4.72114
  n-local -2686.80757 -2686.80757 -2686.80757     0.00000     0.00000     0.00000
  augment  1408.42093  1408.42093  1408.42093     0.00000     0.00000     0.00000
  Kinetic 10499.23284 10510.10883 10513.31260    -5.03393    -0.93589     5.44256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.91746   -24.65861   -24.34141     0.74105     4.17141     2.70935
  in kB     -24.09355   -17.51644   -17.29112     0.52641     2.96320     1.92461
  external pressure =      -19.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.02 kB
  Total+kin.    -1.870      -0.779      -0.413       0.770       3.342       1.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.97123035 eV

  energy  without entropy=    -1433.87299688  energy(sigma->0) =    -1433.93848586
 
 d Force =-0.2590354E+00[-0.398E+00,-0.120E+00]  d Energy =-0.2593727E+00 0.337E-03
 d Force = 0.9064640E+01[ 0.715E+01, 0.110E+02]  d Ewald  = 0.9065299E+01-0.659E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.2185


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.971230  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.572543 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5458: real time    0.7909
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4638.52       4595.06

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6076: real time   16.1962


--------------------------------------- Iteration   4286(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1549
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7428: real time    3.7432
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8706: real time    3.9874

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2580378E+00  (-0.5030089E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7292015 magnetization 

  free energy =  -0.143371315263E+04  energy without entropy=  -0.143361297148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4286(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6384: real time    3.6387
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    3.8055

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8904572E-02  (-0.9507621E-02)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7272620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.0529  2.0529  1.7741  1.7741  1.6094  1.4859  1.4859  1.2292  1.1345  1.1345
  1.0599  1.0599  0.7931  0.7931  0.7042  0.7042  0.6282  0.6282  0.6500  0.4469
  0.4469  0.5492  0.2576  0.2576  0.4732  0.4732  0.3921  0.3921  0.4469  0.4469
  0.3774  0.3774  0.3314  0.3314  0.4033  0.3192  0.3655  0.3655  0.3516

  free energy =  -0.143372205720E+04  energy without entropy=  -0.143362162996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4286(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0691
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4158: real time    3.4161
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5520: real time    3.5774

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4105213E-03  (-0.5291925E-03)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7268936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.0164  2.0164  1.7722  1.7722  1.5161  1.5161  1.1670  1.1670  1.0496  1.0496
  0.9401  0.7377  0.7377  0.6734  0.6734  0.4609  0.4609  0.6031  0.6031  0.4153
  0.4153  0.5072  0.5072  0.4714  0.2615  0.3079  0.3079  0.3684  0.3684  0.4419
  0.4102  0.4102  0.3376  0.3376  0.3280

  free energy =  -0.143372246772E+04  energy without entropy=  -0.143362211539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4286(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0657
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.1836: real time    2.1840
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2543: real time    2.2768

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3502583E-04  (-0.5812713E-04)
 number of electron     896.0000314 magnetization 
 augmentation part      199.7268936 magnetization 

  free energy =  -0.143372250275E+04  energy without entropy=  -0.143362211595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5623: real time    0.5626
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0646: real time    0.0659
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.70763-16926.47222-17270.60373  -193.98094  -355.83666    -7.37559
  Hartree  2530.99062  2785.88334  2463.75302  -153.21805  -325.64091    -9.81304
  E(xc)   -3990.67081 -3991.83160 -3989.95786    -1.56732     0.59333     1.30698
  Local    2428.43790  1851.90104  2513.72018   354.72856   686.08773    13.10124
  n-local -2687.98637 -2687.98637 -2687.98637     0.00000     0.00000     0.00000
  augment  1408.50367  1408.50367  1408.50367     0.00000     0.00000     0.00000
  Kinetic 10500.42349 10511.54834 10513.67076    -4.89468    -1.35674     5.76383
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.64062   -24.08527   -24.53183     1.06757     3.84675     2.98342
  in kB     -23.89689   -17.10917   -17.42638     0.75835     2.73257     2.11930
  external pressure =      -19.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.86 kB
  Total+kin.    -1.560      -0.415      -0.612       0.998       2.842       1.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.72250275 eV

  energy  without entropy=    -1433.62211595  energy(sigma->0) =    -1433.68904048
 
 d Force =-0.2483952E+00[-0.387E+00,-0.110E+00]  d Energy =-0.2487276E+00 0.332E-03
 d Force = 0.9719604E+01[ 0.779E+01, 0.117E+02]  d Ewald  = 0.9720260E+01-0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.722503  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.323815 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5271: real time    0.6090
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4640.62       4591.41

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3849: real time   15.7936


--------------------------------------- Iteration   4287(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0821
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7652: real time    3.7656
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8923: real time    3.9359

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2449726E+00  (-0.4764325E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7414000 magnetization 

  free energy =  -0.143347749516E+04  energy without entropy=  -0.143337632651E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4287(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0688
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6285: real time    3.6288
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7579: real time    3.7918

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8393215E-02  (-0.8997446E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7383688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.0145  2.0145  1.8150  1.7314  1.5240  1.5240  1.2367  1.2367  1.0896  0.9819
  0.9819  0.8066  0.8066  0.8754  0.8754  0.5429  0.5429  0.6750  0.6750  0.4900
  0.4900  0.4389  0.4389  0.4879  0.4549  0.4549  0.3584  0.3584  0.2900  0.2900
  0.2742  0.3407  0.3407  0.3245  0.3245  0.3782  0.3690

  free energy =  -0.143348588837E+04  energy without entropy=  -0.143338490039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4287(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0695
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4020: real time    3.4024
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5316: real time    3.5667

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3822401E-03  (-0.5011678E-03)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7378797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.0179  2.0179  1.8704  1.7397  1.5242  1.5242  1.2383  1.2383  1.0755  1.0241
  1.0241  0.8023  0.8023  0.8873  0.8873  0.5549  0.5549  0.6767  0.6767  0.4910
  0.4910  0.5367  0.4317  0.4317  0.4675  0.4675  0.3405  0.3405  0.3516  0.3516
  0.2860  0.2860  0.3786  0.3541  0.3541  0.2928  0.3165  0.3165

  free energy =  -0.143348627061E+04  energy without entropy=  -0.143338522353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4287(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0779
    SETDIJ:  cpu time    0.0249: real time    0.0267
     EDDAV:  cpu time    2.1822: real time    2.1828
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2554: real time    2.2903

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3158963E-04  (-0.5505626E-04)
 number of electron     896.0000253 magnetization 
 augmentation part      199.7378797 magnetization 

  free energy =  -0.143348630220E+04  energy without entropy=  -0.143338530487E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5542: real time    0.5545
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.55635-16923.33602-17265.13185  -203.42354  -354.76037   -19.41726
  Hartree  2515.87643  2786.81615  2467.19652  -158.48656  -323.87501   -16.79774
  E(xc)   -3990.82691 -3991.96952 -3990.17408    -1.46365     0.69165     1.36178
  Local    2462.54789  1848.08417  2505.46813   369.47880   683.18542    32.06212
  n-local -2689.09076 -2689.09076 -2689.09076     0.00000     0.00000     0.00000
  augment  1408.58012  1408.58012  1408.58012     0.00000     0.00000     0.00000
  Kinetic 10501.64417 10512.81376 10513.86405    -4.71043    -1.74809     6.03495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.45688   -23.73357   -24.91934     1.39463     3.49359     3.24385
  in kB     -23.76637   -16.85933   -17.70165     0.99068     2.48170     2.30430
  external pressure =      -19.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.82 kB
  Total+kin.    -1.337      -0.217      -0.919       1.234       2.340       1.781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48630220 eV

  energy  without entropy=    -1433.38530487  energy(sigma->0) =    -1433.45263643
 
 d Force =-0.2355607E+00[-0.373E+00,-0.979E-01]  d Energy =-0.2362005E+00 0.640E-03
 d Force = 0.1023974E+02[ 0.828E+01, 0.122E+02]  d Ewald  = 0.1024039E+02-0.653E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.486302  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.087615 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5284: real time    0.5943
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4642.03       4589.02

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3723: real time   15.7002


--------------------------------------- Iteration   4288(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0695
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7207: real time    3.7210
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8499: real time    3.8808

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2293737E+00  (-0.4593481E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7497908 magnetization 

  free energy =  -0.143325689692E+04  energy without entropy=  -0.143315698700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4288(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0689
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6594: real time    3.6597
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0626
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7886: real time    3.8268

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8246885E-02  (-0.8995230E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7503239 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.1047  2.1047  1.5765  1.5765  1.6405  1.5167  1.5167  1.2321  1.2321  0.9397
  0.8748  0.8748  0.7591  0.7591  0.5727  0.5727  0.6102  0.6102  0.1831  0.5309
  0.5309  0.5143  0.3348  0.3348  0.4534  0.4534  0.4053  0.4053  0.2768  0.3188
  0.3188  0.3025  0.4159  0.3669  0.3571

  free energy =  -0.143326514381E+04  energy without entropy=  -0.143316514448E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4288(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0760
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4331: real time    3.4334
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0066: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5691: real time    3.6021

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3882029E-03  (-0.4871128E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7500873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1173  2.1173  1.5773  1.5773  1.6345  1.5029  1.5029  1.3035  1.3035  0.9539
  0.8867  0.8867  0.7523  0.7523  0.5866  0.5866  0.6079  0.6079  0.1771  0.4863
  0.4863  0.5121  0.5121  0.3379  0.3379  0.2660  0.4704  0.4704  0.4045  0.4045
  0.4329  0.3010  0.3317  0.3317  0.3660  0.3554

  free energy =  -0.143326553201E+04  energy without entropy=  -0.143316566480E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4288(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0756
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2083: real time    2.2085
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2689: real time    2.3175

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3442396E-04  (-0.5862714E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7500873 magnetization 

  free energy =  -0.143326556644E+04  energy without entropy=  -0.143316569970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5593: real time    0.5598
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17284.80304-16920.88467-17259.95538  -212.59420  -353.32489   -31.91253
  Hartree  2501.05885  2787.27228  2470.79844  -163.85559  -322.02448   -24.40548
  E(xc)   -3990.96498 -3992.08222 -3990.37002    -1.34757     0.79763     1.41660
  Local    2495.75782  1845.49180  2497.36108   384.03750   679.77236    52.11560
  n-local -2690.14881 -2690.14881 -2690.14881     0.00000     0.00000     0.00000
  augment  1408.68953  1408.68953  1408.68953     0.00000     0.00000     0.00000
  Kinetic 10502.94189 10513.93549 10513.91390    -4.46322    -2.08977     6.24313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.10023   -23.35807   -25.34274     1.77692     3.13086     3.45731
  in kB     -23.51302   -16.59260   -18.00242     1.26225     2.22403     2.45593
  external pressure =      -19.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.75 kB
  Total+kin.    -1.014      -0.009      -1.222       1.518       1.854       1.833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.26556644 eV

  energy  without entropy=    -1433.16569970  energy(sigma->0) =    -1433.23227752
 
 d Force =-0.2198276E+00[-0.357E+00,-0.830E-01]  d Energy =-0.2207358E+00 0.908E-03
 d Force = 0.1061896E+02[ 0.864E+01, 0.126E+02]  d Ewald  = 0.1061956E+02-0.602E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0882: real time    0.1595


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.265566  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.866879 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5497: real time    0.6648
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4638.52       4588.45

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4477: real time   15.8788


--------------------------------------- Iteration   4289(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.1003
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7533: real time    3.7536
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8832: real time    3.9437

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2101247E+00  (-0.5096739E-02)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7637041 magnetization 

  free energy =  -0.143305540728E+04  energy without entropy=  -0.143295853130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4289(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0777
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6581: real time    3.6588
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8318

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8785631E-02  (-0.9411994E-02)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7613594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.1220  2.1220  1.6250  1.6250  1.6487  1.5057  1.5057  1.4479  1.4479  1.0228
  0.8970  0.8970  0.7645  0.7645  0.5858  0.5858  0.6666  0.6666  0.6266  0.6266
  0.1793  0.5098  0.5098  0.4592  0.4592  0.3118  0.3118  0.4750  0.4750  0.2949
  0.2949  0.4165  0.4165  0.3147  0.3868  0.3655  0.3506  0.3449

  free energy =  -0.143306419291E+04  energy without entropy=  -0.143296726767E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4289(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0823
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4842: real time    3.4846
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6146: real time    3.6609

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4078523E-03  (-0.5220275E-03)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7610423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.1210  2.1210  1.6348  1.6348  1.5791  1.5791  1.5856  1.4181  1.4181  1.0156
  0.9516  0.9516  0.7847  0.7847  0.5450  0.5450  0.6806  0.6806  0.6493  0.6493
  0.1942  0.5209  0.5209  0.2877  0.2877  0.4997  0.4997  0.4151  0.4151  0.4508
  0.4384  0.4384  0.2905  0.2905  0.3178  0.3178  0.3473  0.3639  0.3903

  free energy =  -0.143306460076E+04  energy without entropy=  -0.143296768063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4289(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0754
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2082: real time    2.2087
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2724: real time    2.3115

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3466275E-04  (-0.5610120E-04)
 number of electron     895.9999969 magnetization 
 augmentation part      199.7610423 magnetization 

  free energy =  -0.143306463542E+04  energy without entropy=  -0.143296768594E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0395: real time    0.0396
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.24882-16919.04698-17255.20120  -221.35255  -351.63144   -44.79785
  Hartree  2486.58124  2787.11433  2474.08825  -168.86482  -319.97567   -32.47877
  E(xc)   -3991.08564 -3992.17542 -3990.55126    -1.22219     0.90419     1.46972
  Local    2527.69551  1844.02997  2489.83541   397.74220   675.77197    73.03596
  n-local -2691.16030 -2691.16030 -2691.16030     0.00000     0.00000     0.00000
  augment  1408.81475  1408.81475  1408.81475     0.00000     0.00000     0.00000
  Kinetic 10504.29457 10514.92464 10513.85755    -4.13456    -2.33499     6.38602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.74017   -23.13049   -25.94828     2.16808     2.73405     3.61508
  in kB     -23.25725   -16.43093   -18.43257     1.54011     1.94216     2.56800
  external pressure =      -19.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.75 kB
  Total+kin.    -0.709       0.087      -1.622       1.817       1.372       1.837


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.06463542 eV

  energy  without entropy=    -1432.96768594  energy(sigma->0) =    -1433.03231893
 
 d Force =-0.2001687E+00[-0.336E+00,-0.646E-01]  d Energy =-0.2009310E+00 0.762E-03
 d Force = 0.1085302E+02[ 0.884E+01, 0.129E+02]  d Ewald  = 0.1085361E+02-0.591E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1868


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.064635  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.665948 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5487: real time    0.6600
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4636.41       4590.56

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5514: real time   16.0587


--------------------------------------- Iteration   4290(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0920
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7770: real time    3.7774
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9070: real time    3.9600

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1866412E+00  (-0.6967617E-02)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7737429 magnetization 

  free energy =  -0.143287795960E+04  energy without entropy=  -0.143278573356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4290(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6078: real time    3.6081
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7458: real time    3.7688

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9866963E-02  (-0.1045983E-01)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7718874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.2559  1.7521  1.7521  1.5984  1.4999  1.4999  1.4467  1.0582  1.0582  0.8545
  0.8545  0.9048  0.9048  0.7725  0.7725  0.5474  0.5474  0.5963  0.5515  0.5515
  0.5321  0.4727  0.4727  0.4468  0.4468  0.2346  0.2520  0.3369  0.3369  0.3956
  0.3956  0.4054  0.3119  0.3119  0.3517  0.3517

  free energy =  -0.143288782656E+04  energy without entropy=  -0.143279570232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4290(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0696
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5242: real time    3.5245
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6658: real time    3.6891

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4950430E-03  (-0.6044992E-03)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7724238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7731
  2.2469  1.7385  1.7385  1.7210  1.4759  1.4759  1.3828  1.1185  1.0265  1.0265
  0.8589  0.8589  0.9053  0.5673  0.5673  0.7522  0.7522  0.6884  0.6884  0.2434
  0.2434  0.5082  0.5082  0.3478  0.3478  0.4896  0.4896  0.4316  0.4316  0.4697
  0.3983  0.3983  0.3998  0.3029  0.3314  0.3314  0.3422

  free energy =  -0.143288832160E+04  energy without entropy=  -0.143279620732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4290(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0704
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2490: real time    2.2493
       DOS:  cpu time    0.0020: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3214: real time    2.3475

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.5800812E-04  (-0.7128938E-04)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7724238 magnetization 

  free energy =  -0.143288837961E+04  energy without entropy=  -0.143279626689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.70754-16917.74495-17250.98625  -229.55734  -349.79125   -58.00741
  Hartree  2472.94070  2786.27829  2477.08805  -173.45514  -317.81294   -40.92261
  E(xc)   -3991.18853 -3992.25189 -3990.71646    -1.08820     1.01109     1.52103
  Local    2557.73578  1843.70826  2483.05802   410.41303   671.34830    94.67019
  n-local -2692.11071 -2692.11071 -2692.11071     0.00000     0.00000     0.00000
  augment  1408.95744  1408.95744  1408.95744     0.00000     0.00000     0.00000
  Kinetic 10505.63463 10515.74470 10513.66451    -3.70710    -2.44676     6.46520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.36972   -23.05034   -26.67688     2.60525     2.30845     3.72640
  in kB     -22.99409   -16.37400   -18.95014     1.85066     1.63983     2.64708
  external pressure =      -19.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.81 kB
  Total+kin.    -0.419       0.072      -2.078       2.157       0.898       1.804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88837961 eV

  energy  without entropy=    -1432.79626689  energy(sigma->0) =    -1432.85767537
 
 d Force =-0.1756472E+00[-0.310E+00,-0.417E-01]  d Energy =-0.1762558E+00 0.609E-03
 d Force = 0.1094135E+02[ 0.891E+01, 0.130E+02]  d Ewald  = 0.1094188E+02-0.530E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.888380  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.489692 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5323: real time    0.6019
    FEWALD:  cpu time    0.0079: real time    0.0085

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4636.83       4589.58

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5888: real time   15.8815


--------------------------------------- Iteration   4291(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0915
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7678: real time    3.7681
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8965: real time    3.9489

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1578134E+00  (-0.1036187E-01)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7832222 magnetization 

  free energy =  -0.143273050816E+04  energy without entropy=  -0.143264507842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4291(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0813
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5570: real time    3.5573
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7013: real time    3.7350

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1127567E-01  (-0.1195148E-01)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7802489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.2429  1.8017  1.8017  1.7416  1.4383  1.4383  1.3770  1.2257  1.2257  1.0978
  1.0978  0.7899  0.7899  0.7952  0.7952  0.5887  0.5887  0.7145  0.7145  0.5361
  0.5361  0.5650  0.4939  0.4939  0.3470  0.3470  0.2360  0.2613  0.4690  0.4690
  0.4344  0.4344  0.3766  0.3766  0.3134  0.3134  0.3443  0.3443  0.3974

  free energy =  -0.143274178383E+04  energy without entropy=  -0.143265604979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4291(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0877
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5395: real time    3.5398
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6687: real time    3.7211

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.5729584E-03  (-0.6916153E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7816028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7705
  2.1854  1.7901  1.7901  1.6293  1.5078  1.5078  1.1758  1.1758  1.1763  0.7634
  0.7634  0.5940  0.5940  0.7893  0.7212  0.7212  0.6468  0.6468  0.5990  0.2220
  0.5418  0.5074  0.5074  0.2739  0.2739  0.4178  0.4178  0.3478  0.3478  0.3345
  0.3547  0.3547  0.4280  0.4280  0.4325

  free energy =  -0.143274235679E+04  energy without entropy=  -0.143265696881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4291(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0853
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3861: real time    2.3864
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4623: real time    2.4997

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6159810E-04  (-0.8277949E-04)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7816028 magnetization 

  free energy =  -0.143274241839E+04  energy without entropy=  -0.143265691183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0604: real time    0.0604
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5590: real time    0.5597
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.01302-16916.89963-17247.41275  -237.07260  -347.92168   -71.47272
  Hartree  2459.88562  2784.95480  2480.18085  -177.76271  -315.75352   -49.72375
  E(xc)   -3991.26880 -3992.30380 -3990.85286    -0.95194     1.11867     1.56973
  Local    2586.05628  1844.34367  2476.77309   422.00845   666.89741   116.95361
  n-local -2693.00598 -2693.00598 -2693.00598     0.00000     0.00000     0.00000
  augment  1409.12443  1409.12443  1409.12443     0.00000     0.00000     0.00000
  Kinetic 10506.95963 10516.43687 10513.36329    -3.14057    -2.43628     6.46213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.89332   -22.98112   -27.46141     3.08063     1.90460     3.78900
  in kB     -22.65568   -16.32483   -19.50744     2.18835     1.35295     2.69155
  external pressure =      -19.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.86 kB
  Total+kin.    -0.075       0.043      -2.544       2.534       0.470       1.733


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.74241839 eV

  energy  without entropy=    -1432.65691183  energy(sigma->0) =    -1432.71391620
 
 d Force =-0.1454467E+00[-0.277E+00,-0.135E-01]  d Energy =-0.1459612E+00 0.514E-03
 d Force = 0.1088652E+02[ 0.883E+01, 0.129E+02]  d Ewald  = 0.1088699E+02-0.468E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.742418  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.343731 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5289: real time    0.6326
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4635.00       4587.89

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6794: real time   16.0455


--------------------------------------- Iteration   4292(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0811
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8063: real time    3.8066
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9328: real time    3.9769

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1210392E+00  (-0.8470611E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7929537 magnetization 

  free energy =  -0.143262131761E+04  energy without entropy=  -0.143254386319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4292(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6018: real time    3.6021
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7416: real time    3.7661

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1055497E-01  (-0.1127046E-01)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7891648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.1982  1.7755  1.7755  1.6770  1.5754  1.5754  1.1772  1.1772  1.1763  0.8597
  0.8597  0.8429  0.8429  0.6874  0.6874  0.5665  0.5665  0.7001  0.5474  0.5474
  0.2337  0.2337  0.5413  0.5413  0.4727  0.4727  0.2754  0.4627  0.4341  0.4341
  0.3638  0.3638  0.3852  0.3852  0.3509  0.3509  0.3216

  free energy =  -0.143263187257E+04  energy without entropy=  -0.143255456668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4292(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0655
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4591: real time    3.4594
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5893: real time    3.6200

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5305699E-03  (-0.6406424E-03)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7898466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1913  1.7413  1.7413  1.7317  1.6048  1.6048  1.2139  1.2139  1.1929  0.8983
  0.8983  0.8552  0.8552  0.6963  0.6963  0.5882  0.5882  0.6211  0.6211  0.6516
  0.4324  0.4324  0.5845  0.5572  0.2399  0.2399  0.4790  0.4790  0.4183  0.4183
  0.4254  0.3631  0.3631  0.3333  0.3333  0.3226  0.3511  0.3511

  free energy =  -0.143263240314E+04  energy without entropy=  -0.143255515779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4292(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0662
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3368: real time    2.3370
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3997: real time    2.4301

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4130675E-04  (-0.8175704E-04)
 number of electron     896.0000154 magnetization 
 augmentation part      199.7898466 magnetization 

  free energy =  -0.143263244445E+04  energy without entropy=  -0.143255535833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5563: real time    0.5566
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.02285-16916.43151-17244.56347  -243.77396  -346.13817   -85.12525
  Hartree  2447.67833  2783.39744  2482.97153  -181.62746  -313.65908   -59.06106
  E(xc)   -3991.33596 -3992.34119 -3990.98210    -0.81280     1.22278     1.60750
  Local    2612.15783  1845.52443  2471.34427   432.25271   662.34846   139.98595
  n-local -2693.78559 -2693.78559 -2693.78559     0.00000     0.00000     0.00000
  augment  1409.27337  1409.27337  1409.27337     0.00000     0.00000     0.00000
  Kinetic 10508.16066 10516.94520 10512.97525    -2.43688    -2.28606     6.38488
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.50568   -23.04933   -28.39821     3.60162     1.48793     3.79203
  in kB     -22.38032   -16.37328   -20.17290     2.55844     1.05697     2.69370
  external pressure =      -19.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.00 kB
  Total+kin.     0.186      -0.087      -3.089       2.954       0.065       1.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63244445 eV

  energy  without entropy=    -1432.55535833  energy(sigma->0) =    -1432.60674908
 
 d Force =-0.1096934E+00[-0.240E+00, 0.208E-01]  d Energy =-0.1099739E+00 0.280E-03
 d Force = 0.1069210E+02[ 0.861E+01, 0.128E+02]  d Ewald  = 0.1069253E+02-0.425E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.632444  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.233757 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5360: real time    0.6620
    FEWALD:  cpu time    0.0089: real time    0.0094

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4633.03       4591.41

    ORTHCH:  cpu time    0.2599: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6067: real time   15.9752


--------------------------------------- Iteration   4293(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0924
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7321: real time    3.7324
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8597: real time    3.9149

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7823193E-01  (-0.5719450E-02)
 number of electron     896.0000348 magnetization 
 augmentation part      199.7973640 magnetization 

  free energy =  -0.143255417121E+04  energy without entropy=  -0.143248690109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4293(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0794
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.6173: real time    3.6176
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.7927

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8259917E-02  (-0.9088992E-02)
 number of electron     896.0000348 magnetization 
 augmentation part      199.7947716 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.2045  1.8553  1.8553  1.6102  1.6102  1.3733  1.3733  1.1915  1.0578  1.0578
  0.8743  0.7360  0.7360  0.5618  0.5618  0.6742  0.6742  0.5595  0.5595  0.4945
  0.4945  0.2320  0.4177  0.4177  0.2865  0.2865  0.3219  0.3219  0.3634  0.3634
  0.4847  0.4358  0.4358  0.3748  0.3748

  free energy =  -0.143256243113E+04  energy without entropy=  -0.143249509218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4293(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0658
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4825: real time    3.4829
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6136: real time    3.6434

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4303887E-03  (-0.5611673E-03)
 number of electron     896.0000348 magnetization 
 augmentation part      199.7950496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7748
  2.2054  1.8873  1.8873  1.6194  1.6194  1.3800  1.3800  1.1003  1.1003  1.1707
  0.8973  0.7992  0.7992  0.5206  0.5206  0.6626  0.6626  0.5159  0.5159  0.5443
  0.5443  0.5067  0.5067  0.4021  0.4021  0.2446  0.3930  0.3930  0.2862  0.2862
  0.3239  0.3239  0.3762  0.3762  0.3962  0.3446

  free energy =  -0.143256286152E+04  energy without entropy=  -0.143249548843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4293(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0956
    SETDIJ:  cpu time    0.0251: real time    0.0258
     EDDAV:  cpu time    2.1524: real time    2.1531
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2231: real time    2.2768

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3321731E-04  (-0.6133221E-04)
 number of electron     896.0000348 magnetization 
 augmentation part      199.7950496 magnetization 

  free energy =  -0.143256289474E+04  energy without entropy=  -0.143249544046E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5534: real time    0.5537
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17360.61648-16916.26359-17242.50002  -249.55164  -344.55331   -98.89653
  Hartree  2436.95560  2781.55702  2484.80582  -184.82327  -311.78407   -68.52130
  E(xc)   -3991.39042 -3992.37209 -3991.09877    -0.67069     1.32774     1.63673
  Local    2635.19941  1847.09623  2467.45657   440.78131   658.11984   163.27241
  n-local -2694.44673 -2694.44673 -2694.44673     0.00000     0.00000     0.00000
  augment  1409.38844  1409.38844  1409.38844     0.00000     0.00000     0.00000
  Kinetic 10509.23422 10517.33003 10512.50848    -1.60981    -2.01444     6.22640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.30744   -23.34216   -29.51769     4.12590     1.09575     3.71771
  in kB     -22.23949   -16.58130   -20.96814     2.93087     0.77838     2.64091
  external pressure =      -19.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.28 kB
  Total+kin.     0.291      -0.380      -3.737       3.385      -0.292       1.454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56289474 eV

  energy  without entropy=    -1432.49544046  energy(sigma->0) =    -1432.54040998
 
 d Force =-0.6911858E-01[-0.198E+00, 0.598E-01]  d Energy =-0.6954971E-01 0.431E-03
 d Force = 0.1036165E+02[ 0.826E+01, 0.125E+02]  d Ewald  = 0.1036205E+02-0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1314


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.562895  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.164207 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5337: real time    0.7315
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4632.19       4592.67

    ORTHCH:  cpu time    0.2624: real time    0.2624
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3970: real time   15.9515


--------------------------------------- Iteration   4294(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.1778
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8512: real time    3.8515
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9794: real time    4.1205

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3419515E-01  (-0.6054350E-02)
 number of electron     896.0000439 magnetization 
 augmentation part      199.7996307 magnetization 

  free energy =  -0.143252866637E+04  energy without entropy=  -0.143247188576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4294(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0840
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6203: real time    3.6207
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7653: real time    3.7984

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8451868E-02  (-0.9348290E-02)
 number of electron     896.0000439 magnetization 
 augmentation part      199.7979437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7743
  2.2010  1.8762  1.8762  1.6480  1.6480  1.4018  1.4018  1.1510  1.1510  1.0706
  1.0706  0.8267  0.8267  0.6908  0.6908  0.5461  0.5461  0.5760  0.5760  0.4639
  0.4639  0.5514  0.5514  0.5326  0.2436  0.4159  0.4159  0.2848  0.2848  0.3624
  0.3624  0.3318  0.3318  0.4797  0.4529  0.3497  0.3754  0.3924

  free energy =  -0.143253711824E+04  energy without entropy=  -0.143248043619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4294(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0689
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4306: real time    3.4311
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5742: real time    3.5947

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3908466E-03  (-0.5924296E-03)
 number of electron     896.0000439 magnetization 
 augmentation part      199.7984185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.2023  1.9141  1.9141  1.6451  1.6451  1.3831  1.3831  1.2345  1.2345  1.0594
  1.0594  0.8578  0.8578  0.6777  0.6777  0.5627  0.5627  0.6390  0.6390  0.5525
  0.5525  0.4669  0.4669  0.2312  0.5164  0.2877  0.2877  0.4031  0.4031  0.4793
  0.4240  0.4240  0.3222  0.3222  0.3559  0.3559  0.4304  0.3692  0.3692

  free energy =  -0.143253750908E+04  energy without entropy=  -0.143248081878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4294(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0783
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2322: real time    2.2324
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2966: real time    2.3379

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2276010E-04  (-0.6831859E-04)
 number of electron     896.0000439 magnetization 
 augmentation part      199.7984185 magnetization 

  free energy =  -0.143253753184E+04  energy without entropy=  -0.143248093488E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.69780-16916.32286-17241.25862  -254.31597  -343.27241  -112.71929
  Hartree  2427.15748  2779.14458  2486.55938  -187.44462  -310.14518   -78.34966
  E(xc)   -3991.41114 -3992.37989 -3991.19246    -0.52401     1.43339     1.65813
  Local    2655.81565  1849.41079  2464.34234   447.65791   654.38021   187.02049
  n-local -2694.96507 -2694.96507 -2694.96507     0.00000     0.00000     0.00000
  augment  1409.50660  1409.50660  1409.50660     0.00000     0.00000     0.00000
  Kinetic 10510.11279 10517.54757 10511.98956    -0.69913    -1.69284     5.96408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.11297   -23.68976   -30.64975     4.67418     0.70317     3.57375
  in kB     -22.10135   -16.82821   -21.77230     3.32034     0.49950     2.53865
  external pressure =      -20.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.57 kB
  Total+kin.     0.374      -0.712      -4.370       3.843      -0.619       1.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53753184 eV

  energy  without entropy=    -1432.48093488  energy(sigma->0) =    -1432.51866619
 
 d Force =-0.2482677E-01[-0.153E+00, 0.103E+00]  d Energy =-0.2536289E-01 0.536E-03
 d Force = 0.9898748E+01[ 0.778E+01, 0.120E+02]  d Ewald  = 0.9899127E+01-0.380E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.537532  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.138844 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5262: real time    0.5775
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4630.36       4591.69

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5534: real time   15.9461


--------------------------------------- Iteration   4295(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0613
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8352: real time    3.8355
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9629: real time    3.9863

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1218610E-01  (-0.6071451E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8024437 magnetization 

  free energy =  -0.143254969518E+04  energy without entropy=  -0.143250422846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4295(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0685
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6621: real time    3.6625
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7982: real time    3.8238

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8121681E-02  (-0.8832104E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8009502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  1.9871  1.9871  1.7938  1.7938  1.3597  1.3597  1.2531  1.2531  1.1431  1.0028
  1.0028  0.8165  0.8165  0.5991  0.5991  0.6177  0.6177  0.4855  0.4855  0.6193
  0.2262  0.5189  0.5189  0.2857  0.3364  0.3364  0.3722  0.3722  0.4474  0.4474
  0.4264  0.4264  0.3343  0.3652  0.3652  0.3616

  free energy =  -0.143255781686E+04  energy without entropy=  -0.143251245746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4295(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0956
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    3.4521: real time    3.4524
       DOS:  cpu time    0.0020: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5995: real time    3.6446

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3648760E-03  (-0.5126066E-03)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8013036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  1.9991  1.9991  1.8512  1.8512  1.3881  1.3881  1.2579  1.2579  1.0788  1.0788
  1.0062  1.0062  0.6011  0.6011  0.7882  0.6153  0.6153  0.4647  0.4647  0.6040
  0.6040  0.2275  0.4031  0.4031  0.2791  0.3552  0.3552  0.3875  0.3875  0.4925
  0.4925  0.4462  0.4462  0.3532  0.3532  0.3614  0.3798

  free energy =  -0.143255818174E+04  energy without entropy=  -0.143251264589E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4295(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0854
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1950: real time    2.1952
       DOS:  cpu time    0.0018: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2592: real time    2.3156

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2722670E-04  (-0.5774845E-04)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8013036 magnetization 

  free energy =  -0.143255820896E+04  energy without entropy=  -0.143251280276E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17381.19532-16916.54264-17240.85076  -257.99943  -342.38971  -126.52993
  Hartree  2418.63971  2776.81050  2487.81256  -189.58594  -308.95035   -88.29090
  E(xc)   -3991.39109 -3992.35273 -3991.25853    -0.37548     1.54274     1.67028
  Local    2673.56474  1851.72468  2462.39342   452.93316   651.48978   210.91071
  n-local -2695.30943 -2695.30943 -2695.30943     0.00000     0.00000     0.00000
  augment  1409.64432  1409.64432  1409.64432     0.00000     0.00000     0.00000
  Kinetic 10510.77131 10517.60112 10511.44020     0.25615    -1.38550     5.57756
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.90723   -24.05565   -31.75970     5.22846     0.30696     3.33772
  in kB     -21.95521   -17.08813   -22.56076     3.71408     0.21805     2.37098
  external pressure =      -20.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.86 kB
  Total+kin.     0.444      -1.056      -4.966       4.314      -0.920       0.975


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.55820896 eV

  energy  without entropy=    -1432.51280276  energy(sigma->0) =    -1432.54307356
 
 d Force = 0.2113893E-01[-0.107E+00, 0.149E+00]  d Energy = 0.2067712E-01 0.462E-03
 d Force = 0.9309170E+01[ 0.717E+01, 0.114E+02]  d Ewald  = 0.9309556E+01-0.386E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.558209  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.159522 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5303: real time    0.6066
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4630.92       4590.14

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5694: real time   15.9043


--------------------------------------- Iteration   4296(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0848
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8216: real time    3.8219
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9485: real time    3.9970

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.5675599E-01  (-0.6267683E-02)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8047873 magnetization 

  free energy =  -0.143261493772E+04  energy without entropy=  -0.143258018802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4296(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1117
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6362: real time    3.6379
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8445

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8778310E-02  (-0.9530428E-02)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8007311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  1.9568  1.9568  1.9211  1.8424  1.4925  1.4925  1.2736  1.2736  1.1098  1.1098
  0.9648  0.9648  1.0132  0.6037  0.6037  0.6594  0.6594  0.5835  0.5835  0.4931
  0.4931  0.5855  0.4408  0.4408  0.5092  0.5092  0.2418  0.4746  0.4595  0.3715
  0.3715  0.3217  0.3217  0.3055  0.3792  0.3792  0.3546  0.3546  0.3607

  free energy =  -0.143262371603E+04  energy without entropy=  -0.143258913098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4296(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0846
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3729: real time    3.3733
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5126: real time    3.5516

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4231120E-03  (-0.5565460E-03)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8006479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.0088  1.9414  1.9414  1.5000  1.5000  1.4661  1.1799  1.1799  0.9514  0.9514
  0.9144  0.6543  0.6543  0.5916  0.5916  0.2260  0.2260  0.6261  0.5916  0.5916
  0.4125  0.4125  0.5364  0.5364  0.4870  0.4870  0.3819  0.3819  0.3083  0.3083
  0.4196  0.4196  0.3659  0.3659  0.3691

  free energy =  -0.143262413915E+04  energy without entropy=  -0.143258939757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4296(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0790
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3549: real time    2.3551
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4359: real time    2.4622

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4341594E-04  (-0.6767055E-04)
 number of electron     896.0000117 magnetization 
 augmentation part      199.8006479 magnetization 

  free energy =  -0.143262418256E+04  energy without entropy=  -0.143258952674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0601: real time    0.0601
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5638: real time    0.5641
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0636: real time    0.0640
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17389.06393-16916.85998-17241.26462  -260.56084  -341.98569  -140.27091
  Hartree  2411.66415  2774.38423  2488.73536  -191.03376  -308.37523   -98.32815
  E(xc)   -3991.33345 -3992.29694 -3991.30195    -0.21632     1.65720     1.67162
  Local    2688.13268  1854.16498  2461.49400   456.43023   649.78091   234.86672
  n-local -2695.43472 -2695.43472 -2695.43472     0.00000     0.00000     0.00000
  augment  1409.78182  1409.78182  1409.78182     0.00000     0.00000     0.00000
  Kinetic 10511.15009 10517.44158 10510.87704     1.17702    -1.15829     5.08438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.73485   -24.45050   -32.74456     5.79634    -0.08111     3.02366
  in kB     -21.83275   -17.36862   -23.26037     4.11748    -0.05762     2.14788
  external pressure =      -20.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -2.13 kB
  Total+kin.     0.472      -1.417      -5.457       4.804      -1.190       0.661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.62418256 eV

  energy  without entropy=    -1432.58952674  energy(sigma->0) =    -1432.61263062
 
 d Force = 0.6626902E-01[-0.624E-01, 0.195E+00]  d Energy = 0.6597360E-01 0.295E-03
 d Force = 0.8599562E+01[ 0.645E+01, 0.108E+02]  d Ewald  = 0.8599992E+01-0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.624183  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.225495 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5270: real time    0.5986
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4634.16       4588.03

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6548: real time   15.9704


--------------------------------------- Iteration   4297(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0768
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8173: real time    3.8176
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9447: real time    3.9849

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.9971624E-01  (-0.6106796E-02)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8023736 magnetization 

  free energy =  -0.143272385538E+04  energy without entropy=  -0.143269861393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4297(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0682
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6253: real time    3.6256
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7631: real time    3.7892

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8797062E-02  (-0.9481590E-02)
 number of electron     895.9999730 magnetization 
 augmentation part      199.7972048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.0105  1.9075  1.9075  1.5268  1.5268  1.5243  1.1951  1.1951  1.0061  1.0061
  0.9253  0.8337  0.8337  0.6294  0.6294  0.4891  0.4891  0.5991  0.5991  0.6288
  0.4019  0.4019  0.5272  0.5272  0.5334  0.4383  0.4383  0.3107  0.3107  0.2887
  0.3154  0.3154  0.3568  0.3568  0.3717  0.4053  0.4053

  free energy =  -0.143273265244E+04  energy without entropy=  -0.143270761550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4297(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0714
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4064: real time    3.4067
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5389: real time    3.5739

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4130282E-03  (-0.5541108E-03)
 number of electron     895.9999730 magnetization 
 augmentation part      199.7979382 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.0421  1.9164  1.9164  1.5474  1.5474  1.5249  1.2054  1.2054  1.0330  1.0330
  0.9054  0.9054  0.9708  0.6375  0.6375  0.5895  0.5895  0.4178  0.4178  0.4877
  0.4877  0.6022  0.6022  0.4996  0.4996  0.4301  0.4301  0.4378  0.4378  0.3291
  0.3291  0.3433  0.3433  0.3035  0.3035  0.3033  0.3750  0.3750

  free energy =  -0.143273306547E+04  energy without entropy=  -0.143270791367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4297(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0735
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2475: real time    2.2477
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3206: real time    2.3477

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4615806E-04  (-0.6333625E-04)
 number of electron     895.9999730 magnetization 
 augmentation part      199.7979382 magnetization 

  free energy =  -0.143273311163E+04  energy without entropy=  -0.143270801650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17395.28151-16917.22206-17242.46404  -261.98440  -342.12406  -153.88944
  Hartree  2405.85211  2771.79646  2489.19467  -191.99112  -308.19917  -108.60185
  E(xc)   -3991.25305 -3992.22197 -3991.33557    -0.05248     1.78127     1.66496
  Local    2699.81031  1856.69740  2461.63877   458.30073   649.17922   258.97772
  n-local -2695.28350 -2695.28350 -2695.28350     0.00000     0.00000     0.00000
  augment  1409.89252  1409.89252  1409.89252     0.00000     0.00000     0.00000
  Kinetic 10511.21400 10517.01375 10510.27959     2.03752    -1.08221     4.47088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.68060   -24.95888   -33.70904     6.31025    -0.44494     2.62227
  in kB     -21.79421   -17.72975   -23.94549     4.48254    -0.31607     1.86275
  external pressure =      -21.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -2.46 kB
  Total+kin.     0.397      -1.852      -5.923       5.265      -1.419       0.299


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.73311163 eV

  energy  without entropy=    -1432.70801650  energy(sigma->0) =    -1432.72474659
 
 d Force = 0.1089339E+00[-0.206E-01, 0.238E+00]  d Energy = 0.1089291E+00 0.487E-05
 d Force = 0.7778424E+01[ 0.561E+01, 0.995E+01]  d Ewald  = 0.7778939E+01-0.514E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.733112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.334424 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5279: real time    0.5845
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.73 KBytes
  max/ min on nodes  :       4631.34       4585.64

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5052: real time   15.7732


--------------------------------------- Iteration   4298(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0712
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7679: real time    3.7687
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8950: real time    3.9299

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1385765E+00  (-0.5867316E-02)
 number of electron     895.9999482 magnetization 
 augmentation part      199.7950040 magnetization 

  free energy =  -0.143287164193E+04  energy without entropy=  -0.143285435709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4298(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0641
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6508: real time    3.6511
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7898: real time    3.8092

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8437053E-02  (-0.9130976E-02)
 number of electron     895.9999483 magnetization 
 augmentation part      199.7895033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  1.9744  1.9744  1.9754  1.6070  1.6070  1.3517  1.3517  1.1011  1.1011  0.9120
  0.9120  0.7664  0.7664  0.6113  0.6113  0.6719  0.4374  0.4374  0.6144  0.3099
  0.3099  0.4962  0.4962  0.2770  0.2770  0.3660  0.3660  0.4030  0.4030  0.3457
  0.3866  0.3866  0.3692  0.4704  0.4704

  free energy =  -0.143288007899E+04  energy without entropy=  -0.143286293411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4298(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0798
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3715: real time    3.3718
       DOS:  cpu time    0.0019: real time    0.3727
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5080: real time    3.9155

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3934184E-03  (-0.4986615E-03)
 number of electron     895.9999483 magnetization 
 augmentation part      199.7922571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  1.9592  1.9592  1.9872  1.6090  1.6090  1.3734  1.3734  1.1037  1.1037  0.8672
  0.8672  0.8240  0.8240  0.6400  0.6400  0.6517  0.4408  0.4408  0.5874  0.5874
  0.2949  0.2949  0.2859  0.2859  0.3569  0.3569  0.4191  0.4191  0.3967  0.3967
  0.4887  0.3416  0.3957  0.3957  0.3758  0.4625

  free energy =  -0.143288047240E+04  energy without entropy=  -0.143286327287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4298(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.1273
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1958: real time    2.1960
       DOS:  cpu time    0.0018: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2570: real time    2.3510

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3754419E-04  (-0.5204852E-04)
 number of electron     895.9999483 magnetization 
 augmentation part      199.7922571 magnetization 

  free energy =  -0.143288050995E+04  energy without entropy=  -0.143286328399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5665: real time    0.5672
    STRESS:  cpu time    0.1979: real time    0.1980
    FORCOR:  cpu time    0.0635: real time    0.0649
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17399.84595-16917.58778-17244.39265  -262.28086  -342.85020  -167.34086
  Hartree  2401.34749  2769.18558  2489.39400  -192.34975  -308.74381  -118.86307
  E(xc)   -3991.13818 -3992.11906 -3991.35483     0.11799     1.91584     1.64486
  Local    2708.44353  1859.12609  2462.59214   458.48359   650.05317   282.92575
  n-local -2694.83852 -2694.83852 -2694.83852     0.00000     0.00000     0.00000
  augment  1409.98803  1409.98803  1409.98803     0.00000     0.00000     0.00000
  Kinetic 10510.99458 10516.36467 10509.70278     2.78580    -1.19677     3.77620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.68050   -25.51246   -34.54052     6.75677    -0.82177     2.14288
  in kB     -21.79414   -18.12299   -24.53614     4.79973    -0.58375     1.52221
  external pressure =      -21.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -2.78 kB
  Total+kin.     0.266      -2.311      -6.289       5.686      -1.638      -0.105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88050995 eV

  energy  without entropy=    -1432.86328399  energy(sigma->0) =    -1432.87476796
 
 d Force = 0.1475130E+00[ 0.165E-01, 0.278E+00]  d Energy = 0.1473983E+00 0.115E-03
 d Force = 0.6858191E+01[ 0.468E+01, 0.904E+01]  d Ewald  = 0.6858797E+01-0.606E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.880510  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.481823 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5249: real time    0.5998
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36842.20 KBytes
  max/ min on nodes  :       4631.20       4586.20

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4019: real time   16.1307


--------------------------------------- Iteration   4299(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0681
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7213: real time    3.7216
       DOS:  cpu time    0.0019: real time    0.6062
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8492: real time    4.4841

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1710386E+00  (-0.5457015E-02)
 number of electron     895.9999493 magnetization 
 augmentation part      199.7877976 magnetization 

  free energy =  -0.143305151098E+04  energy without entropy=  -0.143303985208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4299(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0317: real time    0.3114
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6699: real time    3.6703
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7962: real time    4.0770

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8292994E-02  (-0.9004017E-02)
 number of electron     895.9999493 magnetization 
 augmentation part      199.7833665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  1.9586  1.9586  1.9820  1.6236  1.6236  1.3957  1.3957  1.1056  1.1056  0.9140
  0.9140  0.8225  0.8225  0.7686  0.7686  0.5889  0.5889  0.6462  0.6462  0.4395
  0.4395  0.2926  0.2926  0.5364  0.5364  0.3815  0.3815  0.2822  0.3196  0.3196
  0.3921  0.3921  0.3767  0.3767  0.4031  0.4031  0.4274  0.4274

  free energy =  -0.143305980397E+04  energy without entropy=  -0.143304853863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4299(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0633
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3846: real time    3.3849
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5155: real time    3.5431

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3445870E-03  (-0.4978451E-03)
 number of electron     895.9999493 magnetization 
 augmentation part      199.7843715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.0087  1.9549  1.9549  1.6358  1.6358  1.3819  1.3819  1.0267  1.0267  1.0777
  1.0777  0.8293  0.8293  0.8217  0.8217  0.5624  0.5624  0.6573  0.6573  0.4448
  0.4448  0.3034  0.3034  0.5558  0.4883  0.4883  0.3770  0.3770  0.2846  0.3161
  0.3161  0.3958  0.3958  0.3650  0.3650  0.4395  0.4395  0.4153  0.4153

  free energy =  -0.143306014856E+04  energy without entropy=  -0.143304881074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4299(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0727
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2233: real time    2.2235
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2856: real time    2.3235

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2765816E-04  (-0.4955716E-04)
 number of electron     895.9999493 magnetization 
 augmentation part      199.7843715 magnetization 

  free energy =  -0.143306017621E+04  energy without entropy=  -0.143304898642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5679: real time    0.5681
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17402.77165-16917.92722-17246.98022  -261.48380  -344.19128  -180.58738
  Hartree  2398.52570  2766.68968  2488.89652  -192.05292  -309.78868  -128.94490
  E(xc)   -3990.98450 -3991.98240 -3991.35860     0.29631     2.05198     1.61086
  Local    2713.71625  1861.34446  2464.78448   456.97872   652.18171   306.46809
  n-local -2694.12644 -2694.12644 -2694.12644     0.00000     0.00000     0.00000
  augment  1410.09171  1410.09171  1410.09171     0.00000     0.00000     0.00000
  Kinetic 10510.50383 10515.47148 10509.17211     3.41133    -1.50398     3.04006
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.67657   -26.07021   -35.15193     7.14965    -1.25025     1.58673
  in kB     -21.79135   -18.51918   -24.97046     5.07881    -0.88812     1.12715
  external pressure =      -21.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.05 kB
  Total+kin.     0.123      -2.763      -6.497       6.078      -1.877      -0.547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.06017621 eV

  energy  without entropy=    -1433.04898642  energy(sigma->0) =    -1433.05644628
 
 d Force = 0.1798292E+00[ 0.467E-01, 0.313E+00]  d Energy = 0.1796663E+00 0.163E-03
 d Force = 0.5851790E+01[ 0.366E+01, 0.804E+01]  d Ewald  = 0.5852513E+01-0.723E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.060176  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.661489 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5287: real time    0.5969
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36842.34 KBytes
  max/ min on nodes  :       4631.48       4585.78

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4037: real time   16.5331


--------------------------------------- Iteration   4300(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0785
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7681: real time    3.7686
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8952: real time    3.9368

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1970865E+00  (-0.4327937E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7795564 magnetization 

  free energy =  -0.143325723509E+04  energy without entropy=  -0.143324971163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4300(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.1080
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6602: real time    3.6604
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7963: real time    3.8622

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7045531E-02  (-0.7753718E-02)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7757784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7582
  2.1893  2.0074  1.8307  1.8307  1.4273  1.2729  1.2729  0.8977  0.8977  0.9196
  0.9196  0.8849  0.8849  0.7716  0.5914  0.5914  0.4763  0.4763  0.6195  0.5232
  0.5232  0.2927  0.2927  0.4896  0.4896  0.3198  0.3198  0.4052  0.4052  0.3813
  0.3813  0.2970  0.3883  0.3509  0.3509  0.3232

  free energy =  -0.143326428062E+04  energy without entropy=  -0.143325693567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4300(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0705
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4035: real time    3.4038
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5332: real time    3.5683

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3148885E-03  (-0.4209063E-03)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7761059 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  2.1260  2.1260  1.8757  1.8757  1.4234  1.2295  1.2295  0.9598  0.9598  1.0485
  0.8975  0.8975  0.7828  0.7828  0.6941  0.6941  0.6295  0.6295  0.4783  0.4783
  0.3440  0.3440  0.2959  0.2959  0.4929  0.4929  0.4502  0.4502  0.4043  0.4043
  0.3786  0.3786  0.2872  0.3398  0.3398  0.3203  0.3972

  free energy =  -0.143326459551E+04  energy without entropy=  -0.143325718311E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4300(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1347: real time    2.1349
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2066: real time    2.2339

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2203783E-04  (-0.4681451E-04)
 number of electron     895.9999777 magnetization 
 augmentation part      199.7761059 magnetization 

  free energy =  -0.143326461754E+04  energy without entropy=  -0.143325721980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17404.08398-16918.22700-17250.14648  -259.64766  -346.15466  -193.59621
  Hartree  2397.04352  2764.12896  2488.17157  -191.13860  -311.48422  -139.02837
  E(xc)   -3990.79700 -3991.81513 -3991.34658     0.47654     2.18885     1.56443
  Local    2716.00128  1863.54441  2467.68767   453.86810   655.75888   329.78208
  n-local -2693.14994 -2693.14994 -2693.14994     0.00000     0.00000     0.00000
  augment  1410.20178  1410.20178  1410.20178     0.00000     0.00000     0.00000
  Kinetic 10509.78143 10514.35336 10508.68640     3.91748    -1.99243     2.28242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.63439   -26.59504   -35.52705     7.47586    -1.68358     1.00435
  in kB     -21.76139   -18.89200   -25.23693     5.31054    -1.19595     0.71345
  external pressure =      -21.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.24 kB
  Total+kin.    -0.005      -3.180      -6.542       6.431      -2.108      -0.991


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.26461754 eV

  energy  without entropy=    -1433.25721980  energy(sigma->0) =    -1433.26215163
 
 d Force = 0.2044659E+00[ 0.690E-01, 0.340E+00]  d Energy = 0.2044413E+00 0.246E-04
 d Force = 0.4777613E+01[ 0.258E+01, 0.697E+01]  d Ewald  = 0.4778436E+01-0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.264618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.865930 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5320: real time    0.6367
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4631.34       4586.62

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4147: real time   15.8066


--------------------------------------- Iteration   4301(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0660
    SETDIJ:  cpu time    0.0263: real time    0.0282
     EDDAV:  cpu time    3.7592: real time    3.7603
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8866: real time    3.9181

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2131857E+00  (-0.4129585E-02)
 number of electron     896.0000134 magnetization 
 augmentation part      199.7704120 magnetization 

  free energy =  -0.143347778122E+04  energy without entropy=  -0.143347169413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4301(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0661
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6623: real time    3.6626
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7992: real time    3.8252

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7248544E-02  (-0.7982159E-02)
 number of electron     896.0000133 magnetization 
 augmentation part      199.7640175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7629
  2.2164  2.0182  1.8318  1.8318  1.3755  1.2640  1.2640  1.1609  1.1609  0.9817
  0.9817  0.8680  0.8680  0.8281  0.8281  0.6160  0.6160  0.7222  0.4742  0.4742
  0.4000  0.4000  0.2703  0.2703  0.5582  0.3435  0.3435  0.3908  0.3908  0.4633
  0.4633  0.3145  0.3145  0.4548  0.4548  0.4438  0.3737  0.3737  0.3474

  free energy =  -0.143348502976E+04  energy without entropy=  -0.143347933700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4301(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0871
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4105: real time    3.4108
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0675
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5649: real time    3.6038

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3306217E-03  (-0.4721375E-03)
 number of electron     896.0000133 magnetization 
 augmentation part      199.7653988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7550
  2.1585  2.1585  1.7121  1.4876  1.3053  1.3053  1.2622  1.1010  0.9850  0.9850
  0.8586  0.8586  0.7176  0.7176  0.5268  0.5268  0.4507  0.4507  0.6189  0.5689
  0.3083  0.3083  0.3077  0.3077  0.4162  0.4162  0.3129  0.3784  0.3784  0.3676
  0.3676  0.3958  0.4727  0.4727  0.4580

  free energy =  -0.143348536038E+04  energy without entropy=  -0.143347945936E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4301(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0759
    SETDIJ:  cpu time    0.0252: real time    0.0275
     EDDAV:  cpu time    2.2053: real time    2.2070
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2813: real time    2.3097

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2599478E-04  (-0.6059082E-04)
 number of electron     896.0000133 magnetization 
 augmentation part      199.7653988 magnetization 

  free energy =  -0.143348538638E+04  energy without entropy=  -0.143347964341E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0607: real time    0.0607
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17403.81775-16918.48865-17253.80870  -256.84542  -348.72871  -206.33988
  Hartree  2396.79161  2761.70993  2487.30190  -189.59110  -313.71822  -148.86783
  E(xc)   -3990.59716 -3991.63891 -3991.34056     0.65907     2.32624     1.50182
  Local    2715.40174  1865.48208  2471.10159   449.19420   660.66063   352.55484
  n-local -2691.90703 -2691.90703 -2691.90703     0.00000     0.00000     0.00000
  augment  1410.27670  1410.27670  1410.27670     0.00000     0.00000     0.00000
  Kinetic 10508.82299 10512.99532 10508.22994     4.29472    -2.64017     1.55538
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.66038   -27.20203   -35.77764     7.71148    -2.10023     0.40433
  in kB     -21.77985   -19.32319   -25.41494     5.47791    -1.49191     0.28722
  external pressure =      -22.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.45 kB
  Total+kin.    -0.191      -3.643      -6.506       6.728      -2.318      -1.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.48538638 eV

  energy  without entropy=    -1433.47964341  energy(sigma->0) =    -1433.48347205
 
 d Force = 0.2206945E+00[ 0.827E-01, 0.359E+00]  d Energy = 0.2207688E+00-0.743E-04
 d Force = 0.3656685E+01[ 0.146E+01, 0.585E+01]  d Ewald  = 0.3657607E+01-0.922E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1645


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.485386  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.086699 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5191: real time    0.6530
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4632.33       4588.73

    ORTHCH:  cpu time    0.2502: real time    0.2503
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5007: real time   15.9520


--------------------------------------- Iteration   4302(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0751
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6552: real time    3.6555
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0640: real time    0.0642
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7873: real time    3.8248

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2203694E+00  (-0.4396846E-02)
 number of electron     896.0000395 magnetization 
 augmentation part      199.7543749 magnetization 

  free energy =  -0.143370572974E+04  energy without entropy=  -0.143369936700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4302(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0638
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5907: real time    3.5912
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0630: real time    0.0631
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7304: real time    3.7530

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7591587E-02  (-0.8293559E-02)
 number of electron     896.0000395 magnetization 
 augmentation part      199.7503787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7596
  2.1220  2.1220  1.7787  1.5988  1.3024  1.3024  1.2673  1.1221  1.1221  0.9906
  0.9906  1.0155  0.7227  0.7227  0.6670  0.4503  0.4503  0.5015  0.5015  0.5933
  0.5933  0.3005  0.3005  0.4041  0.4041  0.2923  0.3445  0.3445  0.4332  0.4332
  0.4911  0.4496  0.4496  0.3673  0.3673  0.3927  0.3927

  free energy =  -0.143371332133E+04  energy without entropy=  -0.143370688525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4302(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0724
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4238: real time    3.4242
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0640: real time    0.0641
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5754: real time    3.5973

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3441427E-03  (-0.4977803E-03)
 number of electron     896.0000395 magnetization 
 augmentation part      199.7509884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.1514  2.1514  1.8032  1.7670  1.3294  1.3294  1.2471  1.2471  1.2465  1.0085
  1.0085  0.8873  0.7317  0.7317  0.6993  0.4563  0.4563  0.5871  0.5871  0.4684
  0.4684  0.3016  0.3016  0.4709  0.4709  0.3754  0.3754  0.2908  0.3408  0.3408
  0.4486  0.4486  0.4923  0.4720  0.4487  0.3707  0.3707  0.3965

  free energy =  -0.143371366547E+04  energy without entropy=  -0.143370732897E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4302(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0746: real time    0.1324
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1557: real time    2.1560
       DOS:  cpu time    0.0019: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2572: real time    2.3155

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1678193E-04  (-0.6155670E-04)
 number of electron     896.0000395 magnetization 
 augmentation part      199.7509884 magnetization 

  free energy =  -0.143371368225E+04  energy without entropy=  -0.143370709284E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0666: real time    0.0666
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17402.01280-16918.72922-17257.88680  -253.16605  -351.88098  -218.79445
  Hartree  2398.22026  2759.32099  2486.01308  -187.81006  -316.88167  -158.67292
  E(xc)   -3990.38980 -3991.44769 -3991.34325     0.83395     2.45979     1.42113
  Local    2711.54973  1867.41225  2475.30423   443.41845   667.27061   374.99031
  n-local -2690.47426 -2690.47426 -2690.47426     0.00000     0.00000     0.00000
  augment  1410.32497  1410.32497  1410.32497     0.00000     0.00000     0.00000
  Kinetic 10507.69707 10511.38829 10507.82838     4.57072    -3.41969     0.89398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.71632   -27.83615   -35.86512     7.84700    -2.45195    -0.16196
  in kB     -21.81959   -19.77364   -25.47708     5.57418    -1.74176    -0.11505
  external pressure =      -22.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.63 kB
  Total+kin.    -0.405      -4.113      -6.367       6.962      -2.479      -1.828


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.71368225 eV

  energy  without entropy=    -1433.70709284  energy(sigma->0) =    -1433.71148578
 
 d Force = 0.2283924E+00[ 0.881E-01, 0.369E+00]  d Energy = 0.2282959E+00 0.965E-04
 d Force = 0.2512933E+01[ 0.317E+00, 0.471E+01]  d Ewald  = 0.2513916E+01-0.984E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0940


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.713682  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.314995 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5188: real time    0.5895
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4634.30       4589.44

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2875: real time   15.6736


--------------------------------------- Iteration   4303(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1102
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6672: real time    3.6681
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7961: real time    3.8709

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2196231E+00  (-0.4497306E-02)
 number of electron     896.0000527 magnetization 
 augmentation part      199.7418727 magnetization 

  free energy =  -0.143393328853E+04  energy without entropy=  -0.143392332040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4303(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0674
    SETDIJ:  cpu time    0.0245: real time    0.0245
     EDDAV:  cpu time    3.6113: real time    3.6120
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0621: real time    0.0621
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7759

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7927819E-02  (-0.8721950E-02)
 number of electron     896.0000527 magnetization 
 augmentation part      199.7368137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1414  2.1414  1.8700  1.8700  1.2010  1.2010  1.2333  1.2333  0.9726  0.9726
  0.9196  0.9196  0.7289  0.5974  0.5974  0.5016  0.5016  0.6041  0.6041  0.4397
  0.4397  0.3033  0.3033  0.2726  0.4944  0.4063  0.4063  0.4398  0.4398  0.4039
  0.4039  0.3380  0.3380  0.3801  0.3652

  free energy =  -0.143394121635E+04  energy without entropy=  -0.143393185403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4303(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0802
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3728: real time    3.3732
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0069: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5104: real time    3.5484

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3288817E-03  (-0.4849343E-03)
 number of electron     896.0000527 magnetization 
 augmentation part      199.7370229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1493  2.1493  1.8831  1.8831  1.2202  1.2202  1.2590  1.2198  1.0895  1.0895
  0.9113  0.9113  0.6390  0.6390  0.6820  0.6225  0.6225  0.5420  0.5420  0.4531
  0.4531  0.4188  0.4188  0.4965  0.4426  0.4426  0.2969  0.2969  0.3630  0.3630
  0.2772  0.3085  0.4168  0.4168  0.3651  0.3498

  free energy =  -0.143394154523E+04  energy without entropy=  -0.143393230556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4303(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.1111
    SETDIJ:  cpu time    0.0245: real time    0.0245
     EDDAV:  cpu time    2.1454: real time    2.1456
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2233: real time    2.2832

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1454209E-04  (-0.5219318E-04)
 number of electron     896.0000527 magnetization 
 augmentation part      199.7370229 magnetization 

  free energy =  -0.143394155977E+04  energy without entropy=  -0.143393237771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0593
    FORLOC:  cpu time    0.0361: real time    0.0362
    FORNL :  cpu time    0.5537: real time    0.5539
    STRESS:  cpu time    0.2019: real time    0.2020
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17398.71183-16918.98384-17262.30889  -248.70936  -355.56114  -230.93847
  Hartree  2400.76497  2756.98910  2484.60495  -185.38769  -320.25279  -168.01074
  E(xc)   -3990.17338 -3991.24337 -3991.34058     1.00346     2.58429     1.32374
  Local    2705.04185  1869.27642  2479.94604   436.23420   674.69946   396.59545
  n-local -2688.90939 -2688.90939 -2688.90939     0.00000     0.00000     0.00000
  augment  1410.34329  1410.34329  1410.34329     0.00000     0.00000     0.00000
  Kinetic 10506.53665 10509.66544 10507.47858     4.73493    -4.27686     0.30000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.73933   -28.49383   -35.81748     7.87554    -2.80704    -0.73003
  in kB     -21.83593   -20.24083   -25.44324     5.59446    -1.99401    -0.51858
  external pressure =      -22.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.78 kB
  Total+kin.    -0.598      -4.587      -6.147       7.127      -2.643      -2.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.94155977 eV

  energy  without entropy=    -1433.93237771  energy(sigma->0) =    -1433.93849909
 
 d Force = 0.2278877E+00[ 0.854E-01, 0.370E+00]  d Energy = 0.2278775E+00 0.102E-04
 d Force = 0.1374281E+01[-0.817E+00, 0.357E+01]  d Ewald  = 0.1375313E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.941560  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.542872 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5261: real time    0.6255
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4636.27       4589.58

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.2135: real time   15.6323


--------------------------------------- Iteration   4304(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0720
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.6797: real time    3.6801
       DOS:  cpu time    0.0019: real time    0.0020
    CHARGE:  cpu time    0.0643: real time    0.0644
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8123: real time    3.8473

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2117086E+00  (-0.4573305E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.7257945 magnetization 

  free energy =  -0.143415325380E+04  energy without entropy=  -0.143414000932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4304(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0702
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5914: real time    3.5917
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7395: real time    3.7594

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7182441E-02  (-0.7945624E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.7227443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.2002  2.2002  1.8967  1.8967  1.4276  1.2376  1.2376  1.2284  1.2284  1.0254
  1.0254  0.8443  0.6631  0.6631  0.7582  0.6332  0.6332  0.4637  0.4637  0.6058
  0.4329  0.4329  0.5390  0.5390  0.2678  0.2950  0.2950  0.3579  0.3579  0.5182
  0.4500  0.4500  0.3352  0.3352  0.4205  0.4205  0.3720  0.3583

  free energy =  -0.143416043624E+04  energy without entropy=  -0.143414683205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4304(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0811
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4381: real time    3.4384
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5802: real time    3.6162

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2424957E-03  (-0.4909942E-03)
 number of electron     896.0000389 magnetization 
 augmentation part      199.7229219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.2126  2.2126  1.9589  1.7784  1.5881  1.3177  1.3177  1.2175  1.2175  1.0367
  1.0367  0.7593  0.7593  0.8197  0.7640  0.6584  0.6584  0.6050  0.4951  0.4951
  0.4477  0.4477  0.4026  0.4026  0.3527  0.3527  0.2721  0.2982  0.2982  0.4558
  0.4558  0.4954  0.4954  0.4797  0.3630  0.3630  0.4200  0.3449  0.3723

  free energy =  -0.143416067874E+04  energy without entropy=  -0.143414722182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4304(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.1575: real time    2.1578
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2329: real time    2.2632

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2508999E-04  (-0.5671643E-04)
 number of electron     896.0000389 magnetization 
 augmentation part      199.7229219 magnetization 

  free energy =  -0.143416070383E+04  energy without entropy=  -0.143414688986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0352: real time    0.0353
    FORNL :  cpu time    0.5543: real time    0.5544
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17393.95816-16919.30237-17267.01193  -243.58162  -359.70094  -242.74846
  Hartree  2405.10899  2754.71565  2482.64265  -182.45207  -324.30127  -177.06083
  E(xc)   -3989.95243 -3991.03099 -3991.33905     1.16572     2.69551     1.20830
  Local    2695.29160  1871.22597  2485.49415   427.88849   683.36906   417.53903
  n-local -2687.22886 -2687.22886 -2687.22886     0.00000     0.00000     0.00000
  augment  1410.36015  1410.36015  1410.36015     0.00000     0.00000     0.00000
  Kinetic 10505.35158 10507.80406 10507.14172     4.79097    -5.17798    -0.18689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.65861   -29.08787   -35.57265     7.81148    -3.11563    -1.24884
  in kB     -21.77859   -20.66280   -25.26933     5.54895    -2.21321    -0.88712
  external pressure =      -22.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -3.84 kB
  Total+kin.    -0.717      -5.005      -5.805       7.232      -2.776      -2.544


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.16070383 eV

  energy  without entropy=    -1434.14688986  energy(sigma->0) =    -1434.15609917
 
 d Force = 0.2192344E+00[ 0.743E-01, 0.364E+00]  d Energy = 0.2191441E+00 0.904E-04
 d Force = 0.2672172E+00[-0.192E+01, 0.245E+01]  d Ewald  = 0.2682110E+00-0.994E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.1407


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.160704  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.762016 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5207: real time    0.6264
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4636.97       4590.98

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.2815: real time   15.6360


--------------------------------------- Iteration   4305(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0638
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7197: real time    3.7200
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8504: real time    3.8765

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1959608E+00  (-0.4613055E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7147459 magnetization 

  free energy =  -0.143435663957E+04  energy without entropy=  -0.143433720793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4305(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0712
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5831: real time    3.5843
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7241: real time    3.7522

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7767671E-02  (-0.8474222E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7096342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.2343  2.2343  1.8844  1.6300  1.3183  1.3183  1.2162  1.2162  1.1476  1.1476
  0.8132  0.8132  0.8002  0.8002  0.5485  0.5485  0.6135  0.6135  0.4470  0.4470
  0.3506  0.3506  0.2869  0.2869  0.5194  0.4756  0.4756  0.4398  0.4398  0.3244
  0.4117  0.4117  0.3659  0.3659  0.3883  0.3883

  free energy =  -0.143436440724E+04  energy without entropy=  -0.143434504755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4305(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5242: real time    3.5246
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6665: real time    3.6920

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3163737E-03  (-0.5011185E-03)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7100888 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.2309  2.2309  1.8498  1.6692  1.4162  1.2170  1.2170  1.2162  1.2162  1.0939
  0.7915  0.7915  0.8279  0.8279  0.6855  0.6855  0.5526  0.5526  0.4662  0.4662
  0.5535  0.3384  0.3384  0.2772  0.2772  0.4126  0.4126  0.4712  0.4712  0.4254
  0.4254  0.4479  0.3469  0.3469  0.3618  0.3851  0.3851

  free energy =  -0.143436472361E+04  energy without entropy=  -0.143434581045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4305(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0620
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1301: real time    2.1304
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2008: real time    2.2195

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1917448E-04  (-0.5191368E-04)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7100888 magnetization 

  free energy =  -0.143436474279E+04  energy without entropy=  -0.143434581411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0627: real time    0.0628
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17387.79243-16919.75234-17271.94866  -237.89476  -364.21937  -254.19851
  Hartree  2410.56665  2752.47505  2480.55747  -179.12887  -328.71037  -185.99213
  E(xc)   -3989.73104 -3990.81290 -3991.33691     1.31525     2.79149     1.07695
  Local    2683.03112  1873.33095  2491.48075   418.60998   692.87103   437.99559
  n-local -2685.49401 -2685.49401 -2685.49401     0.00000     0.00000     0.00000
  augment  1410.37694  1410.37694  1410.37694     0.00000     0.00000     0.00000
  Kinetic 10504.22095 10505.88703 10506.79811     4.76737    -6.08714    -0.57162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.45329   -29.62075   -35.19778     7.66897    -3.35436    -1.68972
  in kB     -21.63274   -21.04134   -25.00303     5.44771    -2.38280    -1.20031
  external pressure =      -22.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.83 kB
  Total+kin.    -0.744      -5.368      -5.391       7.287      -2.865      -2.808


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.36474279 eV

  energy  without entropy=    -1434.34581411  energy(sigma->0) =    -1434.35843323
 
 d Force = 0.2040182E+00[ 0.579E-01, 0.350E+00]  d Energy = 0.2040390E+00-0.207E-04
 d Force =-0.7799128E+00[-0.295E+01, 0.139E+01]  d Ewald  =-0.7789757E+00-0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1290


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.364743  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.966055 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5180: real time    0.5707
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36859.78 KBytes
  max/ min on nodes  :       4635.98       4588.88

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3553: real time   15.6315


--------------------------------------- Iteration   4306(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0674
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7025: real time    3.7030
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8326: real time    3.8632

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1755042E+00  (-0.4864704E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.7011039 magnetization 

  free energy =  -0.143454022781E+04  energy without entropy=  -0.143451617542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4306(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0654
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5885: real time    3.5892
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0651: real time    0.0652
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7331: real time    3.7550

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8143854E-02  (-0.8924823E-02)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6978559 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.2439  2.2439  1.8808  1.7504  1.3916  1.3916  1.2095  1.2095  1.0575  1.0575
  1.0563  0.8688  0.8688  0.7772  0.7772  0.7843  0.5440  0.5440  0.5305  0.5305
  0.4198  0.4198  0.3673  0.3673  0.2693  0.2693  0.5424  0.3111  0.3111  0.4303
  0.4303  0.4436  0.4436  0.4749  0.3448  0.4021  0.3611  0.3806  0.4542

  free energy =  -0.143454837166E+04  energy without entropy=  -0.143452415456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4306(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0719
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3834: real time    3.3838
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0071: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5318: real time    3.5547

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3743886E-03  (-0.5131983E-03)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6975551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1844  2.1844  1.7990  1.7990  1.4923  1.1078  1.1078  1.0497  1.0497  1.0293
  1.0293  0.7909  0.7909  0.6894  0.5461  0.5461  0.6006  0.5383  0.5383  0.4244
  0.4244  0.2710  0.2710  0.3812  0.3812  0.4633  0.4633  0.3066  0.3435  0.3879
  0.3879  0.4221  0.4221  0.4121  0.4121

  free energy =  -0.143454874605E+04  energy without entropy=  -0.143452437729E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4306(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0728
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    2.2507: real time    2.2510
       DOS:  cpu time    0.0019: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.3248: real time    2.3612

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3861728E-04  (-0.6400142E-04)
 number of electron     895.9999817 magnetization 
 augmentation part      199.6975551 magnetization 

  free energy =  -0.143454878467E+04  energy without entropy=  -0.143452432633E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5487: real time    0.5489
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17380.25333-16920.41634-17277.08633  -231.76000  -369.02462  -265.26077
  Hartree  2417.27969  2750.11988  2478.11390  -175.40145  -333.48933  -194.53700
  E(xc)   -3989.52577 -3990.59897 -3991.33853     1.44923     2.86931     0.92434
  Local    2668.10469  1875.82781  2498.10848   408.42826   703.07685   457.63183
  n-local -2683.78484 -2683.78484 -2683.78484     0.00000     0.00000     0.00000
  augment  1410.38365  1410.38365  1410.38365     0.00000     0.00000     0.00000
  Kinetic 10503.23197 10503.96813 10506.47217     4.67253    -6.98551    -0.82253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.19541   -30.13216   -34.76298     7.38857    -3.55330    -2.06413
  in kB     -21.44956   -21.40463   -24.69417     5.24853    -2.52412    -1.46628
  external pressure =      -22.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.80 kB
  Total+kin.    -0.727      -5.705      -4.954       7.248      -2.934      -3.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.54878467 eV

  energy  without entropy=    -1434.52432633  energy(sigma->0) =    -1434.54063189
 
 d Force = 0.1842031E+00[ 0.370E-01, 0.331E+00]  d Energy = 0.1840419E+00 0.161E-03
 d Force =-0.1738694E+01[-0.389E+01, 0.416E+00]  d Ewald  =-0.1737849E+01-0.846E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.548785  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.150097 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5259: real time    0.6282
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4635.28       4591.12

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3424: real time   15.6716


--------------------------------------- Iteration   4307(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0852
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8042: real time    3.8046
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9356: real time    3.9820

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1506778E+00  (-0.5893653E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6886037 magnetization 

  free energy =  -0.143469942385E+04  energy without entropy=  -0.143466999781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4307(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6018: real time    3.6022
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7451: real time    3.7702

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9407888E-02  (-0.1011354E-01)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6873387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1742  2.1742  1.7850  1.7850  1.5297  1.1607  1.1607  1.1702  1.1702  1.0737
  1.0737  0.8520  0.8520  0.6731  0.6731  0.5460  0.5460  0.3991  0.3991  0.2505
  0.2590  0.2590  0.5516  0.5516  0.4558  0.4558  0.4924  0.4924  0.3051  0.3854
  0.3854  0.5026  0.3584  0.4170  0.4170  0.4134  0.4625

  free energy =  -0.143470883174E+04  energy without entropy=  -0.143467955684E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4307(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4884: real time    3.4887
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0626: real time    0.0626
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6368: real time    3.6557

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4440081E-03  (-0.5923103E-03)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6866464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.1766  2.1766  1.7802  1.7802  1.4872  1.2542  1.2542  1.2134  1.2134  1.0647
  1.0647  0.8956  0.8956  0.6912  0.6912  0.5171  0.5171  0.5370  0.5370  0.5722
  0.5722  0.4094  0.4094  0.2433  0.2433  0.3919  0.3919  0.3044  0.3044  0.4950
  0.4950  0.3531  0.3531  0.4348  0.4348  0.4536  0.3997  0.3997

  free energy =  -0.143470927575E+04  energy without entropy=  -0.143468012786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4307(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0646
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2394: real time    2.2398
       DOS:  cpu time    0.0018: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3121: real time    2.3319

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3859221E-04  (-0.6686677E-04)
 number of electron     895.9999742 magnetization 
 augmentation part      199.6866464 magnetization 

  free energy =  -0.143470931434E+04  energy without entropy=  -0.143468014247E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5624: real time    0.5625
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0639: real time    0.0664
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.37624-16921.38920-17282.40596  -225.28518  -374.01727  -275.90151
  Hartree  2424.85739  2747.62733  2475.62209  -171.48258  -338.49407  -202.58943
  E(xc)   -3989.34533 -3990.39949 -3991.35040     1.56542     2.92892     0.75403
  Local    2650.99660  1878.85733  2505.08639   397.67891   713.70543   476.31085
  n-local -2682.11053 -2682.11053 -2682.11053     0.00000     0.00000     0.00000
  augment  1410.36629  1410.36629  1410.36629     0.00000     0.00000     0.00000
  Kinetic 10502.40356 10502.09025 10506.09271     4.55637    -7.81956    -0.94123
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.83974   -30.58949   -34.33088     7.03293    -3.69655    -2.36728
  in kB     -21.19690   -21.72950   -24.38722     4.99590    -2.62588    -1.68162
  external pressure =      -22.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.72 kB
  Total+kin.    -0.630      -5.995      -4.543       7.158      -2.972      -3.157


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.70931434 eV

  energy  without entropy=    -1434.68014247  energy(sigma->0) =    -1434.69959038
 
 d Force = 0.1608213E+00[ 0.128E-01, 0.309E+00]  d Energy = 0.1605297E+00 0.292E-03
 d Force =-0.2585210E+01[-0.472E+01,-0.450E+00]  d Ewald  =-0.2584521E+01-0.689E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1816


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0105

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.709314  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.310627 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5220: real time    0.7028
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4632.89       4593.66

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5819: real time   16.0630


--------------------------------------- Iteration   4308(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0688
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7856: real time    3.7860
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9165: real time    3.9462

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1247401E+00  (-0.6350514E-02)
 number of electron     895.9999823 magnetization 
 augmentation part      199.6784116 magnetization 

  free energy =  -0.143483401583E+04  energy without entropy=  -0.143480089028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4308(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0645
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5986: real time    3.5990
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7310: real time    3.7596

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1012344E-01  (-0.1091292E-01)
 number of electron     895.9999823 magnetization 
 augmentation part      199.6762057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2057  2.0735  2.0735  1.5611  1.3707  1.3707  1.2878  1.2878  1.0674  1.0674
  0.7113  0.7113  0.6385  0.6385  0.5647  0.5647  0.7024  0.6772  0.2152  0.3710
  0.3710  0.4374  0.4374  0.4050  0.4050  0.2960  0.3295  0.3295  0.4250  0.4250
  0.4942  0.4942  0.4804  0.3969  0.4097

  free energy =  -0.143484413927E+04  energy without entropy=  -0.143481071135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4308(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0690
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.3737: real time    3.3741
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5142: real time    3.5394

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4948954E-03  (-0.6317910E-03)
 number of electron     895.9999823 magnetization 
 augmentation part      199.6761837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.2215  2.0677  2.0677  1.6923  1.3878  1.3878  1.3413  1.2290  1.2290  0.9116
  0.7448  0.7448  0.6841  0.6841  0.7040  0.7040  0.5576  0.5576  0.2142  0.4023
  0.4023  0.3690  0.3690  0.4439  0.4439  0.5110  0.5110  0.2895  0.4775  0.4775
  0.3312  0.3589  0.3589  0.4080  0.4080  0.4369

  free energy =  -0.143484463416E+04  energy without entropy=  -0.143481132748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4308(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0729
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3348: real time    2.3352
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4086: real time    2.4363

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4416796E-04  (-0.7582883E-04)
 number of electron     895.9999823 magnetization 
 augmentation part      199.6761837 magnetization 

  free energy =  -0.143484467833E+04  energy without entropy=  -0.143481130546E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5594: real time    0.5598
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.19749-16922.77775-17287.89829  -218.57221  -379.09203  -286.07982
  Hartree  2433.71580  2744.91536  2473.13254  -167.22611  -343.61648  -210.35566
  E(xc)   -3989.18822 -3990.21362 -3991.36793     1.66548     2.97102     0.56421
  Local    2631.38379  1882.67459  2512.41385   386.29149   724.56328   494.21467
  n-local -2680.54193 -2680.54193 -2680.54193     0.00000     0.00000     0.00000
  augment  1410.33504  1410.33504  1410.33504     0.00000     0.00000     0.00000
  Kinetic 10501.74138 10500.27070 10505.69617     4.42968    -8.59592    -0.93902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.38312   -30.96909   -33.86202     6.58832    -3.77013    -2.59561
  in kB     -20.87254   -21.99914   -24.05416     4.68007    -2.67814    -1.84381
  external pressure =      -22.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -3.60 kB
  Total+kin.    -0.448      -6.221      -4.129       7.005      -2.970      -3.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84467833 eV

  energy  without entropy=    -1434.81130546  energy(sigma->0) =    -1434.83355404
 
 d Force = 0.1354373E+00[-0.128E-01, 0.284E+00]  d Energy = 0.1353640E+00 0.733E-04
 d Force =-0.3298712E+01[-0.541E+01,-0.119E+01]  d Ewald  =-0.3298176E+01-0.536E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.844678  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.445991 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5367: real time    0.6458
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4635.42       4595.06

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5150: real time   15.8324


--------------------------------------- Iteration   4309(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0654
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8824: real time    3.8827
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    4.0107: real time    4.0383

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.9976811E-01  (-0.6019768E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6693714 magnetization 

  free energy =  -0.143494440227E+04  energy without entropy=  -0.143490704661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4309(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0746
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6241: real time    3.6244
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7663: real time    3.7919

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9843135E-02  (-0.1059259E-01)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6649591 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.2461  2.0814  2.0814  1.7200  1.4683  1.4683  1.1690  1.1690  1.2159  1.1956
  1.1956  0.6619  0.6619  0.7532  0.5901  0.5901  0.7014  0.7014  0.4146  0.4146
  0.5795  0.5795  0.2322  0.5810  0.4273  0.4273  0.3593  0.3593  0.2948  0.4676
  0.4676  0.4300  0.4300  0.3382  0.3382  0.3708  0.4028  0.4028

  free energy =  -0.143495424540E+04  energy without entropy=  -0.143491688901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4309(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0708
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4479: real time    3.4482
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5893: real time    3.6141

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4825549E-03  (-0.6421012E-03)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6661794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2259  2.0565  1.9693  1.7347  1.7347  1.3670  1.2518  1.2518  1.2289  1.2289
  1.1324  0.8561  0.6406  0.6406  0.7265  0.7265  0.7325  0.5490  0.5490  0.4108
  0.4108  0.5094  0.5094  0.2310  0.5434  0.5434  0.3474  0.3474  0.3688  0.3688
  0.2909  0.4848  0.4264  0.4264  0.3447  0.3447  0.3705  0.4102  0.4102

  free energy =  -0.143495472796E+04  energy without entropy=  -0.143491730364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4309(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0965
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3358: real time    2.3360
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4068: real time    2.4603

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3317857E-04  (-0.7853083E-04)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6661794 magnetization 

  free energy =  -0.143495476114E+04  energy without entropy=  -0.143491739749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.75086-16924.69651-17293.56212  -211.71225  -384.14320  -295.74751
  Hartree  2443.73379  2742.09086  2470.06927  -162.54994  -348.83269  -217.71630
  E(xc)   -3989.06524 -3990.05121 -3991.39747     1.74568     2.98842     0.35682
  Local    2609.30797  1887.18266  2520.56412   374.24860   735.46656   511.19095
  n-local -2679.07563 -2679.07563 -2679.07563     0.00000     0.00000     0.00000
  augment  1410.28045  1410.28045  1410.28045     0.00000     0.00000     0.00000
  Kinetic 10501.24553 10498.54621 10505.30765     4.34481    -9.24327    -0.80938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.95548   -31.35465   -33.44521     6.07690    -3.76418    -2.72541
  in kB     -20.56876   -22.27303   -23.75808     4.31678    -2.67391    -1.93602
  external pressure =      -22.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.50 kB
  Total+kin.    -0.269      -6.443      -3.778       6.804      -2.921      -3.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95476114 eV

  energy  without entropy=    -1434.91739749  energy(sigma->0) =    -1434.94230659
 
 d Force = 0.1102238E+00[-0.373E-01, 0.258E+00]  d Energy = 0.1100828E+00 0.141E-03
 d Force =-0.3863767E+01[-0.595E+01,-0.177E+01]  d Ewald  =-0.3863429E+01-0.338E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1210


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.954761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.556074 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5215: real time    0.8177
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4639.92       4596.05

    ORTHCH:  cpu time    0.2513: real time    0.2513
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6971: real time   16.2630


--------------------------------------- Iteration   4310(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.1720
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7829: real time    3.7833
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9160: real time    4.0494

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.7547135E-01  (-0.6717053E-02)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6588320 magnetization 

  free energy =  -0.143503019930E+04  energy without entropy=  -0.143498763614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4310(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0674
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5828: real time    3.5833
       DOS:  cpu time    0.0020: real time    0.0053
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7203: real time    3.7455

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1043374E-01  (-0.1113178E-01)
 number of electron     896.0000085 magnetization 
 augmentation part      199.6575571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1513  2.1513  1.9761  1.6971  1.6971  1.2638  1.2638  1.1692  1.1692  1.1981
  0.8018  0.8018  0.6478  0.6478  0.6601  0.6601  0.5530  0.5530  0.3928  0.3928
  0.4190  0.4190  0.2258  0.5174  0.5174  0.2801  0.4611  0.4611  0.3661  0.3661
  0.3077  0.3300  0.4020  0.4020  0.4335  0.3825

  free energy =  -0.143504063305E+04  energy without entropy=  -0.143499806363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4310(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0894
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5339: real time    3.5342
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6804: real time    3.7194

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5450186E-03  (-0.6772569E-03)
 number of electron     896.0000084 magnetization 
 augmentation part      199.6574364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.1693  2.1693  1.9873  1.6864  1.6864  1.3191  1.3191  1.1596  1.1596  1.1419
  0.8992  0.8992  0.6279  0.6279  0.6137  0.6137  0.6561  0.6561  0.4367  0.4367
  0.2253  0.4247  0.4247  0.5247  0.5247  0.3992  0.3992  0.2820  0.4196  0.4196
  0.3570  0.3570  0.3144  0.3282  0.4600  0.4469  0.3816

  free energy =  -0.143504117807E+04  energy without entropy=  -0.143499868930E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4310(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0791
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2617: real time    2.2620
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3446: real time    2.3698

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5052379E-04  (-0.7746418E-04)
 number of electron     896.0000084 magnetization 
 augmentation part      199.6574364 magnetization 

  free energy =  -0.143504122859E+04  energy without entropy=  -0.143499873036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5606: real time    0.5608
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17337.07005-16927.26617-17299.40203  -204.78490  -389.06509  -304.84731
  Hartree  2454.60060  2738.98319  2466.84981  -157.72862  -354.07754  -224.64611
  E(xc)   -3988.97626 -3989.90885 -3991.43631     1.80721     2.98389     0.13457
  Local    2585.21567  1892.70267  2529.18972   361.91737   746.20133   527.15141
  n-local -2677.74690 -2677.74690 -2677.74690     0.00000     0.00000     0.00000
  augment  1410.22674  1410.22674  1410.22674     0.00000     0.00000     0.00000
  Kinetic 10500.91165 10496.91167 10504.94453     4.31524    -9.76109    -0.60438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.47004   -31.72914   -33.00592     5.52630    -3.71851    -2.81183
  in kB     -20.22392   -22.53905   -23.44603     3.92566    -2.64147    -1.99741
  external pressure =      -22.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -3.37 kB
  Total+kin.    -0.028      -6.651      -3.437       6.572      -2.852      -3.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.04122859 eV

  energy  without entropy=    -1434.99873036  energy(sigma->0) =    -1435.02706251
 
 d Force = 0.8671322E-01[-0.602E-01, 0.234E+00]  d Energy = 0.8646745E-01 0.246E-03
 d Force =-0.4272079E+01[-0.634E+01,-0.221E+01]  d Ewald  =-0.4271867E+01-0.212E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.041229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.642541 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5219: real time    0.5813
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4640.62       4592.67

    ORTHCH:  cpu time    0.2505: real time    0.2505
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5887: real time   15.9908


--------------------------------------- Iteration   4311(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1035
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8330: real time    3.8334
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9609: real time    4.0283

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.5486172E-01  (-0.6684322E-02)
 number of electron     896.0000168 magnetization 
 augmentation part      199.6540561 magnetization 

  free energy =  -0.143509603979E+04  energy without entropy=  -0.143504656294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4311(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0953
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6143: real time    3.6147
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0622
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7523: real time    3.8073

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1030560E-01  (-0.1099240E-01)
 number of electron     896.0000168 magnetization 
 augmentation part      199.6514342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1312  2.1312  2.0947  1.7027  1.7027  1.4975  1.2182  1.2182  1.1507  1.1507
  0.9663  0.9663  0.6641  0.6641  0.7750  0.7017  0.7017  0.5224  0.5224  0.4246
  0.4246  0.5538  0.5538  0.3522  0.3522  0.5183  0.4928  0.4928  0.2605  0.2605
  0.4308  0.4308  0.3686  0.3686  0.3106  0.3333  0.3333  0.3700  0.3700

  free energy =  -0.143510634539E+04  energy without entropy=  -0.143505670537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4311(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0803
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4720: real time    3.4723
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6035: real time    3.6489

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5208605E-03  (-0.6400021E-03)
 number of electron     896.0000168 magnetization 
 augmentation part      199.6519498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.1526  2.1526  2.1104  1.9307  1.6303  1.6303  1.1130  1.1130  0.9102  0.9102
  0.9838  0.6515  0.6515  0.7327  0.7327  0.5889  0.5889  0.6147  0.4303  0.4303
  0.4062  0.4062  0.2433  0.5214  0.3873  0.3873  0.4673  0.4673  0.2992  0.3531
  0.3531  0.3730  0.3730  0.3402  0.3472

  free energy =  -0.143510686625E+04  energy without entropy=  -0.143505720933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4311(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0724
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2932: real time    2.2935
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3574: real time    2.3928

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4896737E-04  (-0.7595809E-04)
 number of electron     896.0000168 magnetization 
 augmentation part      199.6519498 magnetization 

  free energy =  -0.143510691522E+04  energy without entropy=  -0.143505738231E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5509: real time    0.5517
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.19094-16930.60626-17305.41927  -197.85604  -393.75661  -313.31294
  Hartree  2466.06503  2735.34159  2463.61770  -152.83546  -358.99999  -230.96251
  E(xc)   -3988.91572 -3989.78743 -3991.47986     1.85338     2.95666    -0.10195
  Local    2559.41389  1899.61743  2538.16402   349.43491   756.30227   541.85184
  n-local -2676.61737 -2676.61737 -2676.61737     0.00000     0.00000     0.00000
  augment  1410.17767  1410.17767  1410.17767     0.00000     0.00000     0.00000
  Kinetic 10500.71837 10495.45001 10504.67790     4.35606   -10.13874    -0.33407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.98055   -32.05585   -32.51069     4.95285    -3.63642    -2.85963
  in kB     -19.87622   -22.77113   -23.09424     3.51830    -2.58316    -2.03136
  external pressure =      -21.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.22 kB
  Total+kin.     0.237      -6.820      -3.083       6.318      -2.766      -3.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.10691522 eV

  energy  without entropy=    -1435.05738231  energy(sigma->0) =    -1435.09040425
 
 d Force = 0.6600664E-01[-0.796E-01, 0.212E+00]  d Energy = 0.6568663E-01 0.320E-03
 d Force =-0.4521688E+01[-0.656E+01,-0.248E+01]  d Ewald  =-0.4521638E+01-0.501E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.106915  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.708228 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5430: real time    0.6582
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4637.11       4597.45

    ORTHCH:  cpu time    0.2525: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6261: real time   16.0602


--------------------------------------- Iteration   4312(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0637
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7640: real time    3.7644
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0024: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    3.8980: real time    3.9256

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3816392E-01  (-0.6688500E-02)
 number of electron     896.0000274 magnetization 
 augmentation part      199.6492949 magnetization 

  free energy =  -0.143514503017E+04  energy without entropy=  -0.143508538754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4312(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0883
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5908: real time    3.5912
       DOS:  cpu time    0.0024: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0609
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7236: real time    3.7743

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1015841E-01  (-0.1087674E-01)
 number of electron     896.0000274 magnetization 
 augmentation part      199.6464961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.1743  2.1743  2.1109  1.9427  1.6580  1.6580  1.1575  1.1575  0.9424  0.9424
  0.9981  0.8517  0.8517  0.6491  0.6491  0.6425  0.6425  0.5488  0.5488  0.6262
  0.4664  0.4664  0.2475  0.4949  0.4949  0.3891  0.3891  0.4678  0.3035  0.3322
  0.3322  0.3799  0.3799  0.3613  0.3613  0.3441  0.3796

  free energy =  -0.143515518858E+04  energy without entropy=  -0.143509602449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4312(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0698
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3968: real time    3.3972
       DOS:  cpu time    0.0020: real time    0.4628
    CHARGE:  cpu time    0.0575: real time    0.0656
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5354: real time    4.0289

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4980556E-03  (-0.6357979E-03)
 number of electron     896.0000274 magnetization 
 augmentation part      199.6475460 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2119  2.2119  2.1119  1.9487  1.6426  1.6426  1.1783  1.1783  1.0213  1.0213
  0.9985  0.8426  0.8426  0.6369  0.6369  0.7209  0.7209  0.5708  0.5708  0.4779
  0.4779  0.6039  0.4334  0.4334  0.5033  0.4853  0.3181  0.3181  0.3512  0.3512
  0.4264  0.3800  0.3800  0.3179  0.3179  0.3300  0.3300  0.3745

  free energy =  -0.143515568663E+04  energy without entropy=  -0.143509622646E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4312(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.1172
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3667: real time    2.3672
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4268: real time    2.5166

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5388668E-04  (-0.7659584E-04)
 number of electron     896.0000274 magnetization 
 augmentation part      199.6475460 magnetization 

  free energy =  -0.143515574052E+04  energy without entropy=  -0.143509640193E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5586: real time    0.5592
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0638: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.15646-16934.83351-17311.60838  -190.97834  -398.12189  -321.07007
  Hartree  2478.34581  2731.48343  2459.89458  -147.87998  -363.69400  -236.76699
  E(xc)   -3988.87768 -3989.67800 -3991.52415     1.88400     2.90960    -0.34738
  Local    2531.75931  1907.69981  2547.89941   336.89167   765.74695   555.32711
  n-local -2675.64598 -2675.64598 -2675.64598     0.00000     0.00000     0.00000
  augment  1410.14774  1410.14774  1410.14774     0.00000     0.00000     0.00000
  Kinetic 10500.62294 10494.14321 10504.55777     4.47767   -10.35478    -0.04600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.43580   -32.31478   -31.91049     4.39502    -3.51412    -2.90333
  in kB     -19.48924   -22.95507   -22.66788     3.12204    -2.49629    -2.06240
  external pressure =      -21.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.02 kB
  Total+kin.     0.567      -6.935      -2.681       6.068      -2.657      -3.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.15574052 eV

  energy  without entropy=    -1435.09640193  energy(sigma->0) =    -1435.13596099
 
 d Force = 0.4911463E-01[-0.951E-01, 0.193E+00]  d Energy = 0.4882530E-01 0.289E-03
 d Force =-0.4618434E+01[-0.664E+01,-0.260E+01]  d Ewald  =-0.4618470E+01 0.369E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1351


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.155741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.757053 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5437: real time    0.6653
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4636.41       4595.62

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5524: real time   16.4518


--------------------------------------- Iteration   4313(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0879
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.7380: real time    3.7383
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.9169

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2677529E-01  (-0.5841681E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6478182 magnetization 

  free energy =  -0.143518246192E+04  energy without entropy=  -0.143511070386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4313(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0779
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5988: real time    3.5992
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7327: real time    3.7752

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9124657E-02  (-0.9819435E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6444333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.2065  2.2065  2.0497  1.8201  1.8201  1.3361  1.1818  1.0126  1.0126  1.0771
  1.0771  0.7911  0.7911  0.6881  0.6881  0.6015  0.6015  0.4574  0.4574  0.4317
  0.4317  0.3049  0.3049  0.3408  0.3408  0.5094  0.4738  0.4738  0.3049  0.3049
  0.4134  0.4134  0.3813  0.3813  0.3718

  free energy =  -0.143519158658E+04  energy without entropy=  -0.143512009394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4313(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4007: real time    3.4011
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0629: real time    0.0630
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5436: real time    3.5696

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4485158E-03  (-0.5972541E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6448304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8051
  2.1942  2.1942  2.0321  1.9898  1.7869  1.3857  1.1866  1.1503  1.1503  1.0293
  1.0293  0.7866  0.7866  0.6443  0.6443  0.6791  0.6791  0.4800  0.4800  0.4855
  0.4855  0.3578  0.3578  0.5108  0.5108  0.2510  0.4273  0.4273  0.3634  0.3634
  0.3163  0.3163  0.3428  0.3761  0.3761  0.4053

  free energy =  -0.143519203510E+04  energy without entropy=  -0.143512051672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4313(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0701
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.2958: real time    2.2960
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3598: real time    2.3935

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3848846E-04  (-0.7429989E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.6448304 magnetization 

  free energy =  -0.143519207359E+04  energy without entropy=  -0.143512050865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17292.01620-16940.05387-17317.95352  -184.18970  -402.07183  -328.03876
  Hartree  2491.12320  2727.22866  2456.24387  -142.72575  -368.01611  -242.23656
  E(xc)   -3988.87055 -3989.58215 -3991.57061     1.90167     2.84364    -0.59521
  Local    2502.65496  1917.25251  2557.81921   324.20700   774.30910   567.70168
  n-local -2674.80880 -2674.80880 -2674.80880     0.00000     0.00000     0.00000
  augment  1410.13257  1410.13257  1410.13257     0.00000     0.00000     0.00000
  Kinetic 10500.56183 10492.96102 10504.56377     4.68591   -10.43147     0.22829
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.85449   -32.50154   -31.20500     3.87913    -3.36667    -2.94056
  in kB     -19.07630   -23.08774   -22.16672     2.75557    -2.39154    -2.08885
  external pressure =      -21.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.76 kB
  Total+kin.     0.948      -6.995      -2.231       5.839      -2.535      -3.009


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.19207359 eV

  energy  without entropy=    -1435.12050865  energy(sigma->0) =    -1435.16821861
 
 d Force = 0.3676113E-01[-0.106E+00, 0.179E+00]  d Energy = 0.3633307E-01 0.428E-03
 d Force =-0.4574605E+01[-0.657E+01,-0.257E+01]  d Ewald  =-0.4574714E+01 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1114


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.192074  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.793386 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5385: real time    0.6558
    FEWALD:  cpu time    0.0087: real time    0.0087

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4633.88       4595.20

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4683: real time   15.8480


--------------------------------------- Iteration   4314(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.1037
    SETDIJ:  cpu time    0.0247: real time    0.0258
     EDDAV:  cpu time    3.7567: real time    3.7578
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8884: real time    3.9531

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1901051E-01  (-0.6049032E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6461532 magnetization 

  free energy =  -0.143521104560E+04  energy without entropy=  -0.143512603425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4314(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0789
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.5726: real time    3.5729
       DOS:  cpu time    0.0023: real time    0.0036
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7026: real time    3.7479

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9048393E-02  (-0.9806585E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6419456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2014  2.2014  2.0923  2.0923  1.6051  1.6051  1.1909  1.1909  1.2018  1.0286
  1.0286  0.8756  0.8756  0.7309  0.7309  0.7263  0.6590  0.5457  0.5457  0.4636
  0.4636  0.5498  0.5498  0.4683  0.4683  0.2734  0.2734  0.3495  0.3495  0.3773
  0.3773  0.3253  0.3471  0.3471  0.4314  0.4314  0.4041  0.3751

  free energy =  -0.143522009400E+04  energy without entropy=  -0.143513474220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4314(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0863
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    3.4918: real time    3.4922
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6243: real time    3.6747

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4861236E-03  (-0.6062053E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6433037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.1692  2.1692  2.1142  2.1142  1.6239  1.6239  1.3502  1.3502  1.3647  1.0096
  1.0096  0.9273  0.9273  0.7601  0.7601  0.6808  0.6808  0.5281  0.5281  0.5966
  0.5966  0.4602  0.4602  0.5175  0.5175  0.3664  0.3664  0.4094  0.4094  0.2781
  0.2781  0.3247  0.3247  0.3833  0.3833  0.3302  0.4104  0.3818  0.3711

  free energy =  -0.143522058012E+04  energy without entropy=  -0.143513541979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4314(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0848
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3854: real time    2.3857
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4679: real time    2.4981

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3793064E-04  (-0.8760790E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6433037 magnetization 

  free energy =  -0.143522061805E+04  energy without entropy=  -0.143513509146E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17274.83504-16946.35821-17324.42284  -177.51527  -405.52619  -334.13680
  Hartree  2504.11630  2722.29248  2452.58378  -137.56308  -371.94540  -246.91813
  E(xc)   -3988.90144 -3989.50805 -3991.61892     1.90064     2.75922    -0.84191
  Local    2472.32499  1928.54415  2567.91952   311.53862   781.88132   578.46535
  n-local -2674.10151 -2674.10151 -2674.10151     0.00000     0.00000     0.00000
  augment  1410.10684  1410.10684  1410.10684     0.00000     0.00000     0.00000
  Kinetic 10500.50818 10491.94394 10504.66470     5.00167   -10.39665     0.46904
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.41316   -32.71184   -30.49992     3.36258    -3.22770    -2.96246
  in kB     -18.76280   -23.23713   -21.66587     2.38864    -2.29282    -2.10441
  external pressure =      -21.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.54 kB
  Total+kin.     1.257      -7.069      -1.807       5.598      -2.425      -2.918


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.22061805 eV

  energy  without entropy=    -1435.13509146  energy(sigma->0) =    -1435.19210919
 
 d Force = 0.2874951E-01[-0.113E+00, 0.170E+00]  d Energy = 0.2854447E-01 0.205E-03
 d Force =-0.4407735E+01[-0.639E+01,-0.242E+01]  d Ewald  =-0.4407852E+01 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.220618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.821931 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5464: real time    0.6054
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4630.78       4594.64

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.6590: real time   16.0038


--------------------------------------- Iteration   4315(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0725
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7678: real time    3.7681
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8965: real time    3.9321

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1402081E-01  (-0.6839856E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6440053 magnetization 

  free energy =  -0.143523460093E+04  energy without entropy=  -0.143513441550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4315(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0768
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6172: real time    3.6180
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7604: real time    3.7877

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1014477E-01  (-0.1091880E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6393734 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.2371  2.2371  1.9080  1.6044  1.6044  1.5824  1.2698  1.2698  1.1202  0.9580
  0.9580  0.8463  0.8463  0.5854  0.5854  0.6409  0.6409  0.6094  0.6094  0.4836
  0.4836  0.4025  0.4025  0.4874  0.4874  0.2789  0.2789  0.3571  0.3571  0.3175
  0.3621  0.3621  0.4102  0.4102  0.4192  0.3911

  free energy =  -0.143524474570E+04  energy without entropy=  -0.143514493572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4315(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0693
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4832: real time    3.4835
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6145: real time    3.6481

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4686055E-03  (-0.6854075E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6406114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.2535  2.2535  1.9326  1.5966  1.5966  1.6403  1.2859  1.2859  1.0449  1.0449
  0.8805  0.8805  0.9689  0.5576  0.5576  0.6687  0.6687  0.6259  0.6259  0.5106
  0.5106  0.4579  0.4579  0.2641  0.2641  0.3930  0.3930  0.3456  0.3456  0.4175
  0.4175  0.3404  0.3404  0.4115  0.4115  0.3919  0.4015

  free energy =  -0.143524521431E+04  energy without entropy=  -0.143514586298E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4315(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0767
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3451: real time    2.3454
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4084: real time    2.4496

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4791444E-04  (-0.8429020E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.6406114 magnetization 

  free energy =  -0.143524526222E+04  energy without entropy=  -0.143514588997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0635: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.69403-16953.81757-17330.96386  -170.96926  -408.41454  -339.28380
  Hartree  2517.82870  2716.55357  2448.77079  -132.48862  -375.66238  -250.97283
  E(xc)   -3988.97731 -3989.45592 -3991.67463     1.88205     2.65940    -1.08692
  Local    2440.34284  1941.77840  2578.26078   299.02508   788.60820   587.66927
  n-local -2673.54353 -2673.54353 -2673.54353     0.00000     0.00000     0.00000
  augment  1410.04752  1410.04752  1410.04752     0.00000     0.00000     0.00000
  Kinetic 10500.45813 10491.05739 10504.87339     5.41561   -10.29053     0.65688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.16916   -33.01161   -29.86102     2.86486    -3.09984    -3.01741
  in kB     -18.58948   -23.45007   -21.21202     2.03508    -2.20200    -2.14344
  external pressure =      -21.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.40 kB
  Total+kin.     1.450      -7.203      -1.457       5.356      -2.326      -2.847


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24526222 eV

  energy  without entropy=    -1435.14588997  energy(sigma->0) =    -1435.21213814
 
 d Force = 0.2485238E-01[-0.115E+00, 0.164E+00]  d Energy = 0.2464417E-01 0.208E-03
 d Force =-0.4140261E+01[-0.612E+01,-0.216E+01]  d Ewald  =-0.4140376E+01 0.114E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1435


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.245262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.846575 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5428: real time    0.6454
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4629.94       4597.17

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6511: real time   16.0398


--------------------------------------- Iteration   4316(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0674
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7502: real time    3.7506
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0613
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8807: real time    3.9105

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1312019E-01  (-0.6962499E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6424939 magnetization 

  free energy =  -0.143525833450E+04  energy without entropy=  -0.143514617296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4316(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0736
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6515: real time    3.6519
       DOS:  cpu time    0.0020: real time    0.0044
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8230

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1075261E-01  (-0.1154840E-01)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6377803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.2699  2.2699  1.9763  1.6543  1.5622  1.5622  1.2964  1.2964  1.0726  1.0726
  0.8439  0.8439  0.9799  0.8840  0.8840  0.6834  0.6834  0.5574  0.5574  0.4826
  0.4826  0.3932  0.3932  0.4773  0.4773  0.5257  0.2767  0.2767  0.3314  0.3314
  0.3367  0.3367  0.4842  0.4048  0.4048  0.4266  0.4266  0.3938  0.4067

  free energy =  -0.143526908711E+04  energy without entropy=  -0.143515645705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4316(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.1276
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4894: real time    3.4897
       DOS:  cpu time    0.0023: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6199: real time    3.7124

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4489921E-03  (-0.7160044E-03)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6399266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.3027  2.3027  1.9351  1.5484  1.5484  1.3527  1.3527  1.0939  1.0225  1.0225
  0.8585  0.8585  0.6952  0.6952  0.6644  0.6458  0.5148  0.5148  0.5398  0.5398
  0.4487  0.4487  0.2551  0.2551  0.4117  0.4117  0.2860  0.3578  0.3578  0.3865
  0.3865  0.4001  0.3765  0.3765  0.3403

  free energy =  -0.143526953610E+04  energy without entropy=  -0.143515718490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4316(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1499
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3989: real time    2.3991
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4617: real time    2.5770

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5366476E-04  (-0.7862737E-04)
 number of electron     895.9999972 magnetization 
 augmentation part      199.6399266 magnetization 

  free energy =  -0.143526958977E+04  energy without entropy=  -0.143515718376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17237.69593-16962.47787-17337.50340  -164.55793  -410.67641  -343.40675
  Hartree  2531.51587  2710.65331  2444.55495  -127.33069  -378.54654  -254.37569
  E(xc)   -3989.08712 -3989.41684 -3991.72638     1.84731     2.54773    -1.32469
  Local    2407.60475  1956.31039  2589.04010   286.53880   793.80602   595.26514
  n-local -2673.11626 -2673.11626 -2673.11626     0.00000     0.00000     0.00000
  augment  1409.98687  1409.98687  1409.98687     0.00000     0.00000     0.00000
  Kinetic 10500.43970 10490.36596 10505.20950     5.91672   -10.14156     0.80288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.98358   -33.32591   -29.18609     2.41421    -3.01075    -3.03909
  in kB     -18.45765   -23.67333   -20.73258     1.71495    -2.13871    -2.15884
  external pressure =      -20.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.27 kB
  Total+kin.     1.626      -7.344      -1.105       5.134      -2.259      -2.751


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26958977 eV

  energy  without entropy=    -1435.15718376  energy(sigma->0) =    -1435.23212110
 
 d Force = 0.2477743E-01[-0.114E+00, 0.163E+00]  d Energy = 0.2432754E-01 0.450E-03
 d Force =-0.3797829E+01[-0.577E+01,-0.183E+01]  d Ewald  =-0.3797902E+01 0.726E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1388


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.269590  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.870902 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5458: real time    0.6735
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4632.05       4596.61

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7400: real time   16.2910


--------------------------------------- Iteration   4317(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.1007
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7326: real time    3.7330
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8615: real time    3.9220

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1585024E-01  (-0.6067051E-02)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6421023 magnetization 

  free energy =  -0.143528538634E+04  energy without entropy=  -0.143516172892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4317(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0748
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6543: real time    3.6546
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7829: real time    3.8239

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1002538E-01  (-0.1079667E-01)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6394987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.2978  2.2978  1.8859  1.8039  1.5297  1.2937  1.2937  1.1633  1.1330  1.1330
  0.8609  0.8609  0.7762  0.7762  0.7314  0.5552  0.5552  0.6575  0.6575  0.6422
  0.4931  0.4931  0.4012  0.4012  0.2622  0.2622  0.2608  0.3318  0.3318  0.4292
  0.4292  0.3639  0.3639  0.3822  0.3822  0.3960  0.3960

  free energy =  -0.143529541172E+04  energy without entropy=  -0.143517186813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4317(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0977
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4135: real time    3.4139
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0603
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5436: real time    3.6070

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4681985E-03  (-0.6499706E-03)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6408546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2985  2.2985  1.8320  1.8320  1.5174  1.2673  1.2673  1.2149  1.1576  1.1576
  0.9031  0.9031  0.7799  0.7799  0.6228  0.6228  0.7317  0.6920  0.6346  0.6346
  0.4883  0.4883  0.4049  0.4049  0.2450  0.2450  0.3251  0.3251  0.3840  0.3840
  0.4149  0.4149  0.3442  0.3442  0.3897  0.3897  0.3901  0.3901

  free energy =  -0.143529587992E+04  energy without entropy=  -0.143517258740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4317(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0941
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2494: real time    2.2496
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3138: real time    2.3714

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3304573E-04  (-0.7541726E-04)
 number of electron     895.9999922 magnetization 
 augmentation part      199.6408546 magnetization 

  free energy =  -0.143529591296E+04  energy without entropy=  -0.143517259263E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5661: real time    0.5663
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.96871-16972.35440-17343.94682  -158.28289  -412.26408  -346.44612
  Hartree  2545.42555  2704.08489  2440.61775  -122.37864  -381.05304  -257.15539
  E(xc)   -3989.22360 -3989.37980 -3991.76296     1.80018     2.42632    -1.55486
  Local    2374.08423  1972.83975  2599.57704   274.42359   797.91421   601.20312
  n-local -2672.87309 -2672.87309 -2672.87309     0.00000     0.00000     0.00000
  augment  1409.96420  1409.96420  1409.96420     0.00000     0.00000     0.00000
  Kinetic 10500.46928 10489.87702 10505.62590     6.43974   -10.00558     0.92043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.75363   -33.47292   -28.42945     2.00198    -2.98217    -3.03284
  in kB     -18.29430   -23.77776   -20.19509     1.42212    -2.11841    -2.15440
  external pressure =      -20.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.08 kB
  Total+kin.     1.855      -7.364      -0.717       4.922      -2.239      -2.633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.29591296 eV

  energy  without entropy=    -1435.17259263  energy(sigma->0) =    -1435.25480619
 
 d Force = 0.2680290E-01[-0.111E+00, 0.165E+00]  d Energy = 0.2632320E-01 0.480E-03
 d Force =-0.3407394E+01[-0.538E+01,-0.143E+01]  d Ewald  =-0.3407393E+01-0.987E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1336


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.295913  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.897226 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5329: real time    0.6124
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4628.11       4595.91

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4627: real time   15.9327


--------------------------------------- Iteration   4318(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0730
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7248: real time    3.7252
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8551: real time    3.8875

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1943434E-01  (-0.5468228E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6478579 magnetization 

  free energy =  -0.143531531426E+04  energy without entropy=  -0.143518324339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4318(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0849
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6437: real time    3.6440
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7878: real time    3.8236

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8986756E-02  (-0.9692283E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6408124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.3492  2.3492  1.9412  1.9412  1.2697  1.1817  1.1817  1.1248  1.1248  0.9860
  0.9860  0.8249  0.8249  0.7777  0.7576  0.6095  0.6095  0.4749  0.4749  0.5447
  0.5447  0.3942  0.3942  0.2446  0.3006  0.3006  0.3119  0.4192  0.4192  0.4344
  0.3537  0.3537  0.3670  0.3691  0.3691

  free energy =  -0.143532430101E+04  energy without entropy=  -0.143519235836E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4318(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0794
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.4866: real time    3.4869
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6160: real time    3.6603

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4122639E-03  (-0.5798841E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6424228 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.3274  2.3274  1.9737  1.9737  1.4259  1.4259  1.1746  1.1746  1.0939  1.0939
  0.8604  0.8604  0.8309  0.8309  0.7854  0.6045  0.6045  0.5624  0.4656  0.4656
  0.5186  0.5186  0.3878  0.3878  0.2433  0.4366  0.4366  0.2977  0.2977  0.3089
  0.3518  0.3518  0.3826  0.3826  0.4196  0.4196

  free energy =  -0.143532471328E+04  energy without entropy=  -0.143519273578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4318(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2925: real time    2.2927
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3529: real time    2.3907

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3930101E-04  (-0.7180009E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.6424228 magnetization 

  free energy =  -0.143532475258E+04  energy without entropy=  -0.143519276526E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0352: real time    0.0352
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.66599-16983.43321-17350.17645  -152.14300  -413.14377  -348.36100
  Hartree  2559.63532  2697.11740  2436.79927  -117.52316  -383.05934  -259.35684
  E(xc)   -3989.38778 -3989.35646 -3991.79229     1.73792     2.30526    -1.77565
  Local    2339.82463  1990.98081  2609.90543   262.55690   800.83283   605.47929
  n-local -2672.78983 -2672.78983 -2672.78983     0.00000     0.00000     0.00000
  augment  1409.96889  1409.96889  1409.96889     0.00000     0.00000     0.00000
  Kinetic 10500.53052 10489.58537 10506.06191     6.97110    -9.91378     1.01990
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.51571   -33.55851   -27.65457     1.59975    -2.97880    -2.99430
  in kB     -18.12530   -23.83856   -19.64465     1.13640    -2.11601    -2.12703
  external pressure =      -20.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.85 kB
  Total+kin.     2.108      -7.337      -0.335       4.698      -2.243      -2.491


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.32475258 eV

  energy  without entropy=    -1435.19276526  energy(sigma->0) =    -1435.28075681
 
 d Force = 0.2926718E-01[-0.109E+00, 0.167E+00]  d Energy = 0.2883962E-01 0.428E-03
 d Force =-0.2994249E+01[-0.498E+01,-0.101E+01]  d Ewald  =-0.2994205E+01-0.435E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1359


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.324753  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.926065 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5226: real time    0.6294
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4626.14       4592.53

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5538: real time   15.9377


--------------------------------------- Iteration   4319(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1264
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7395: real time    3.7398
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0589: real time    0.0601
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8678: real time    3.9586

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1891273E-01  (-0.6928045E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6497059 magnetization 

  free energy =  -0.143534362601E+04  energy without entropy=  -0.143520503452E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4319(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0875
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6207: real time    3.6210
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7470: real time    3.8010

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1165468E-01  (-0.1244416E-01)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6449240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.2875  2.2875  2.0771  1.9852  1.5531  1.5531  1.1448  1.1448  1.1604  1.1604
  0.8947  0.8947  0.8698  0.8698  0.8949  0.6873  0.6148  0.6148  0.4865  0.4865
  0.4895  0.4895  0.3843  0.3843  0.5066  0.5066  0.2695  0.2695  0.3286  0.3286
  0.4570  0.4570  0.3349  0.3349  0.4024  0.4024  0.3723  0.3723

  free energy =  -0.143535528070E+04  energy without entropy=  -0.143521645935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4319(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0676
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.5155: real time    3.5158
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0605
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6543: real time    3.6793

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5078490E-03  (-0.7110181E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6458003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.2885  2.2885  2.0794  1.9384  1.6035  1.6035  1.1613  1.1613  1.1187  1.1187
  0.9702  0.9702  0.9173  0.9173  0.8922  0.6809  0.6809  0.6334  0.6334  0.5550
  0.5071  0.5071  0.4331  0.4331  0.4000  0.4000  0.2549  0.4597  0.4597  0.2875
  0.2875  0.3366  0.3366  0.4540  0.3446  0.3675  0.3675  0.4137  0.4137

  free energy =  -0.143535578854E+04  energy without entropy=  -0.143521710242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4319(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0983
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3808: real time    2.3813
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4630: real time    2.5077

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3358413E-04  (-0.8809041E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6458003 magnetization 

  free energy =  -0.143535582213E+04  energy without entropy=  -0.143521697415E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0365
    FORNL :  cpu time    0.5604: real time    0.5608
    STRESS:  cpu time    0.1987: real time    0.1986
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0407: real time    0.0419
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17176.97015-16995.66969-17356.05455  -146.14023  -413.29591  -349.13426
  Hartree  2573.50211  2689.54471  2433.14425  -112.86042  -384.41250  -260.88384
  E(xc)   -3989.58970 -3989.35344 -3991.82617     1.66320     2.18152    -1.98956
  Local    2305.56331  2010.83856  2619.74310   251.09582   802.39866   607.93762
  n-local -2672.90068 -2672.90068 -2672.90068     0.00000     0.00000     0.00000
  augment  1409.95706  1409.95706  1409.95706     0.00000     0.00000     0.00000
  Kinetic 10500.66869 10489.54850 10506.52774     7.46276    -9.87440     1.12711
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.40084   -33.66645   -27.04072     1.22113    -3.00263    -2.94293
  in kB     -18.04370   -23.91524   -19.20860     0.86744    -2.13294    -2.09053
  external pressure =      -20.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.71 kB
  Total+kin.     2.285      -7.322      -0.085       4.471      -2.272      -2.341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.35582213 eV

  energy  without entropy=    -1435.21697415  energy(sigma->0) =    -1435.30953947
 
 d Force = 0.3117958E-01[-0.107E+00, 0.169E+00]  d Energy = 0.3106955E-01 0.110E-03
 d Force =-0.2581292E+01[-0.458E+01,-0.587E+00]  d Ewald  =-0.2581222E+01-0.700E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.2200


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.355822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.957135 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5186: real time    0.6399
    FEWALD:  cpu time    0.0079: real time    0.0110

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4628.39       4589.02

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6795: real time   16.2164


--------------------------------------- Iteration   4320(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.1163
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7380: real time    3.7389
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8653: real time    3.9443

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1877792E-01  (-0.7282471E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6524165 magnetization 

  free energy =  -0.143537456647E+04  energy without entropy=  -0.143523033691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4320(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0851
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6262: real time    3.6265
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7558: real time    3.8063

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1225154E-01  (-0.1295331E-01)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6450878 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.3733  2.1440  2.1440  1.6545  1.6296  1.6296  1.2007  1.2007  1.0932  0.9521
  0.9521  0.6855  0.6855  0.7872  0.7872  0.7465  0.7465  0.6971  0.4269  0.4269
  0.2319  0.4130  0.4130  0.5099  0.5099  0.4505  0.4505  0.2764  0.4301  0.3666
  0.3666  0.3860  0.3860  0.3302  0.3302  0.3543

  free energy =  -0.143538681801E+04  energy without entropy=  -0.143524260695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4320(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0700
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    3.4749: real time    3.4753
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6061: real time    3.6402

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5583830E-03  (-0.7453311E-03)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6473260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.3606  2.1063  2.1063  1.7641  1.7641  1.4596  1.3279  1.3279  1.1177  0.8709
  0.8709  0.8592  0.8592  0.6759  0.6759  0.7522  0.7522  0.6987  0.2173  0.5541
  0.4981  0.4981  0.4281  0.4281  0.3411  0.3411  0.2758  0.4319  0.4319  0.3853
  0.3853  0.4202  0.3926  0.3926  0.3288  0.3288  0.3416

  free energy =  -0.143538737639E+04  energy without entropy=  -0.143524335443E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4320(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0901
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3709: real time    2.3712
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4326: real time    2.4900

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.5366075E-04  (-0.8803831E-04)
 number of electron     895.9999864 magnetization 
 augmentation part      199.6473260 magnetization 

  free energy =  -0.143538743005E+04  energy without entropy=  -0.143524330820E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.09165-17008.98765-17361.42677  -140.28190  -412.71697  -348.77454
  Hartree  2587.37327  2681.24061  2429.63339  -108.49701  -385.30020  -261.50580
  E(xc)   -3989.83232 -3989.38055 -3991.87306     1.57127     2.05233    -2.19432
  Local    2271.13211  2032.40570  2628.93531   240.17157   802.76422   608.36268
  n-local -2673.22057 -2673.22057 -2673.22057     0.00000     0.00000     0.00000
  augment  1409.88716  1409.88716  1409.88716     0.00000     0.00000     0.00000
  Kinetic 10500.90644 10489.78862 10507.01376     7.89837    -9.86611     1.24218
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.47704   -33.89815   -26.68226     0.86230    -3.06673    -2.86980
  in kB     -18.09783   -24.07983   -18.95396     0.61255    -2.17848    -2.03858
  external pressure =      -20.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.70 kB
  Total+kin.     2.334      -7.391      -0.029       4.237      -2.337      -2.177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.38743005 eV

  energy  without entropy=    -1435.24330820  energy(sigma->0) =    -1435.33938944
 
 d Force = 0.3203986E-01[-0.106E+00, 0.170E+00]  d Energy = 0.3160792E-01 0.432E-03
 d Force =-0.2188459E+01[-0.420E+01,-0.179E+00]  d Ewald  =-0.2188401E+01-0.586E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.387430  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.988743 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5373: real time    0.6313
    FEWALD:  cpu time    0.0088: real time    0.0093

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4623.19       4591.27

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.6251: real time   16.1078


--------------------------------------- Iteration   4321(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0934
    SETDIJ:  cpu time    0.0256: real time    0.0263
     EDDAV:  cpu time    3.7804: real time    3.7807
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9073: real time    3.9646

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1715004E-01  (-0.7967787E-02)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6543637 magnetization 

  free energy =  -0.143540452643E+04  energy without entropy=  -0.143525646201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4321(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0715
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6395: real time    3.6398
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7810: real time    3.8054

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1236146E-01  (-0.1319167E-01)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6506595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8119
  2.3541  2.1616  2.1616  1.8254  1.7389  1.4507  1.4507  1.2731  1.0282  1.0282
  1.1154  0.8658  0.8658  0.7437  0.7437  0.7480  0.7480  0.6142  0.6142  0.7369
  0.4043  0.4043  0.4389  0.4389  0.5423  0.2545  0.2672  0.3497  0.3497  0.4247
  0.4247  0.3160  0.3444  0.3444  0.4620  0.4357  0.4013  0.4013  0.3911

  free energy =  -0.143541688789E+04  energy without entropy=  -0.143526884050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4321(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0743
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4420: real time    3.4423
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5783: real time    3.6121

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5389711E-03  (-0.7387577E-03)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6514208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.2155  2.2155  2.1424  1.7182  1.4565  1.3556  1.3556  1.2118  1.0378  1.0378
  0.8854  0.8854  0.7042  0.7042  0.7895  0.6571  0.6571  0.4680  0.4680  0.5351
  0.5351  0.3911  0.3911  0.4656  0.4198  0.4198  0.2796  0.2796  0.3644  0.3644
  0.3221  0.3221  0.3828  0.3785  0.3760

  free energy =  -0.143541742687E+04  energy without entropy=  -0.143526946141E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4321(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1117
    SETDIJ:  cpu time    0.0252: real time    0.0269
     EDDAV:  cpu time    2.3913: real time    2.3915
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4563: real time    2.5315

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3537738E-04  (-0.8899222E-04)
 number of electron     895.9999898 magnetization 
 augmentation part      199.6514208 magnetization 

  free energy =  -0.143541746224E+04  energy without entropy=  -0.143526953316E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0622
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5661: real time    0.5667
    STRESS:  cpu time    0.2057: real time    0.2057
    FORCOR:  cpu time    0.0664: real time    0.0666
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17135.26009-17023.28206-17366.13003  -134.58491  -411.42271  -347.31817
  Hartree  2601.11010  2672.91783  2426.63891  -104.38622  -385.52064  -261.90958
  E(xc)   -3990.08611 -3989.42271 -3991.92240     1.46726     1.91959    -2.38939
  Local    2237.12271  2055.08683  2637.15661   229.78928   801.76547   607.48435
  n-local -2673.79121 -2673.79121 -2673.79121     0.00000     0.00000     0.00000
  augment  1409.84397  1409.84397  1409.84397     0.00000     0.00000     0.00000
  Kinetic 10501.24618 10490.34262 10507.51360     8.25419    -9.87634     1.36477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.44593   -33.93621   -26.32204     0.53960    -3.13463    -2.76802
  in kB     -18.07572   -24.10686   -18.69807     0.38331    -2.22671    -1.96629
  external pressure =      -20.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.61 kB
  Total+kin.     2.461      -7.318       0.022       4.004      -2.412      -1.998


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.41746224 eV

  energy  without entropy=    -1435.26953316  energy(sigma->0) =    -1435.36815255
 
 d Force = 0.3076257E-01[-0.108E+00, 0.170E+00]  d Energy = 0.3003219E-01 0.730E-03
 d Force =-0.1833737E+01[-0.386E+01, 0.192E+00]  d Ewald  =-0.1833755E+01 0.172E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1664


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.417462  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.018775 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5321: real time    0.6457
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4622.77       4591.12

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6920: real time   16.1765


--------------------------------------- Iteration   4322(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0652
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7237: real time    3.7240
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8552: real time    3.8798

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1285387E-01  (-0.7725122E-02)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6631846 magnetization 

  free energy =  -0.143543028073E+04  energy without entropy=  -0.143528009211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4322(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0914
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6243: real time    3.6246
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7807: real time    3.8105

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1231859E-01  (-0.1308829E-01)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6578958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2930  2.2930  2.0435  1.6120  1.6120  1.2222  1.2222  1.2735  1.2735  1.2505
  0.8445  0.8445  0.8705  0.8705  0.7938  0.6722  0.6722  0.5090  0.5090  0.4274
  0.4274  0.4918  0.4918  0.5289  0.5289  0.2632  0.3015  0.3015  0.3415  0.3415
  0.4137  0.4137  0.4363  0.3992  0.3601  0.3601  0.3718

  free energy =  -0.143544259932E+04  energy without entropy=  -0.143529251356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4322(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0623
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4307: real time    3.4311
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5605: real time    3.5879

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5854964E-03  (-0.7233516E-03)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6575955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.2867  2.2867  2.0672  1.7018  1.7018  1.2602  1.2602  1.2554  1.2214  1.2214
  0.8274  0.8274  0.8580  0.8580  0.7929  0.6939  0.6939  0.6687  0.6687  0.4898
  0.4898  0.4225  0.4225  0.5121  0.5121  0.2901  0.2901  0.3646  0.3646  0.3861
  0.3861  0.4375  0.4201  0.4004  0.3124  0.3402  0.3402  0.3601

  free energy =  -0.143544318482E+04  energy without entropy=  -0.143529302960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4322(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0778
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.3908: real time    2.3910
       DOS:  cpu time    0.0019: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.4529: real time    2.4963

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4326873E-04  (-0.8535526E-04)
 number of electron     895.9999968 magnetization 
 augmentation part      199.6575955 magnetization 

  free energy =  -0.143544322809E+04  energy without entropy=  -0.143529309468E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5621: real time    0.5638
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17114.72598-17038.42405-17369.99512  -129.07852  -409.44668  -344.83093
  Hartree  2614.30711  2664.04905  2423.89106  -100.60306  -385.30467  -261.40630
  E(xc)   -3990.35035 -3989.48035 -3991.97297     1.35190     1.78825    -2.56984
  Local    2204.03265  2079.10050  2644.32964   220.09373   799.68899   604.65127
  n-local -2674.58114 -2674.58114 -2674.58114     0.00000     0.00000     0.00000
  augment  1409.82487  1409.82487  1409.82487     0.00000     0.00000     0.00000
  Kinetic 10501.69055 10491.22454 10508.00073     8.50032    -9.89909     1.47005
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.43378   -33.91806   -26.13440     0.26438    -3.17320    -2.68575
  in kB     -18.06709   -24.09397   -18.56478     0.18780    -2.25411    -1.90784
  external pressure =      -20.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.56 kB
  Total+kin.     2.571      -7.199      -0.053       3.781      -2.474      -1.840


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.44322809 eV

  energy  without entropy=    -1435.29309468  energy(sigma->0) =    -1435.39318362
 
 d Force = 0.2640817E-01[-0.113E+00, 0.166E+00]  d Energy = 0.2576585E-01 0.642E-03
 d Force =-0.1526753E+01[-0.357E+01, 0.517E+00]  d Ewald  =-0.1526896E+01 0.143E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1479


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.443228  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.044541 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5452: real time    0.6356
    FEWALD:  cpu time    0.0077: real time    0.0086

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4626.14       4593.38

    ORTHCH:  cpu time    0.2541: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6222: real time   15.9716


--------------------------------------- Iteration   4323(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.1325
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7327: real time    3.7330
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8647: real time    3.9564

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5867983E-02  (-0.7479270E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.6693808 magnetization 

  free energy =  -0.143544905280E+04  energy without entropy=  -0.143529867224E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4323(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6642: real time    3.6645
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8058: real time    3.8350

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1221374E-01  (-0.1287427E-01)
 number of electron     895.9999932 magnetization 
 augmentation part      199.6677966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.2849  2.2849  1.9338  1.9338  1.5981  1.1910  1.1151  1.1151  0.8498  0.8498
  0.9216  0.9216  0.7548  0.7548  0.7553  0.7318  0.7318  0.4777  0.4777  0.5504
  0.5504  0.4442  0.4442  0.2800  0.2800  0.3076  0.3076  0.4165  0.4165  0.3404
  0.3404  0.3834  0.3834  0.4589  0.4304

  free energy =  -0.143546126654E+04  energy without entropy=  -0.143531108280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4323(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0699
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5184: real time    3.5188
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6493: real time    3.6836

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5309835E-03  (-0.7242872E-03)
 number of electron     895.9999932 magnetization 
 augmentation part      199.6653960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2768  2.2768  1.9650  1.9650  1.5871  1.2779  1.1951  1.1951  0.8446  0.8446
  0.9567  0.9567  0.8176  0.7721  0.7721  0.7020  0.7020  0.4815  0.4815  0.5523
  0.5523  0.4503  0.4503  0.2779  0.2779  0.3130  0.3130  0.2997  0.4136  0.4136
  0.4442  0.4442  0.3911  0.3911  0.3668  0.3987

  free energy =  -0.143546179753E+04  energy without entropy=  -0.143531134754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4323(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0734
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.4619: real time    2.4621
       DOS:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.5333: real time    2.5625

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2436421E-04  (-0.8534201E-04)
 number of electron     895.9999932 magnetization 
 augmentation part      199.6653960 magnetization 

  free energy =  -0.143546182189E+04  energy without entropy=  -0.143531157337E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5489: real time    0.5491
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.75272-17054.26694-17372.85476  -123.80448  -406.84119  -341.40462
  Hartree  2627.10828  2655.03888  2421.74862   -97.23052  -384.45120  -260.46267
  E(xc)   -3990.61429 -3989.54811 -3992.02575     1.22694     1.65437    -2.73720
  Local    2172.06045  2104.04594  2650.04735   211.20654   796.33229   600.43350
  n-local -2675.58045 -2675.58045 -2675.58045     0.00000     0.00000     0.00000
  augment  1409.83958  1409.83958  1409.83958     0.00000     0.00000     0.00000
  Kinetic 10502.24607 10492.42318 10508.47186     8.64043    -9.89733     1.55937
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.32457   -33.67939   -25.98502     0.03891    -3.20305    -2.61162
  in kB     -17.98952   -23.92443   -18.45867     0.02764    -2.27531    -1.85518
  external pressure =      -20.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.44 kB
  Total+kin.     2.739      -6.919      -0.153       3.568      -2.538      -1.699


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46182189 eV

  energy  without entropy=    -1435.31157337  energy(sigma->0) =    -1435.41173905
 
 d Force = 0.1897803E-01[-0.121E+00, 0.159E+00]  d Energy = 0.1859380E-01 0.384E-03
 d Force =-0.1270306E+01[-0.333E+01, 0.789E+00]  d Ewald  =-0.1270629E+01 0.322E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1529


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.461822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.063134 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5427: real time    0.6026
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4627.41       4593.94

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.8360: real time   16.2069


--------------------------------------- Iteration   4324(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0911
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7706: real time    3.7710
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9015: real time    3.9522

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2841967E-02  (-0.6998072E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6802378 magnetization 

  free energy =  -0.143545895556E+04  energy without entropy=  -0.143531108226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4324(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0807
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6165: real time    3.6168
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    1.2820
    --------------------------------------------
      LOOP:  cpu time    3.7467: real time    5.1294

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1128044E-01  (-0.1205758E-01)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6726784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.2431  2.2309  2.0397  2.0397  1.6193  1.3723  1.3723  1.2759  1.0540  1.0540
  0.8901  0.8901  0.7390  0.7390  0.7446  0.7446  0.4748  0.4748  0.6013  0.6013
  0.6360  0.5409  0.5409  0.2928  0.2928  0.4248  0.4248  0.2854  0.2854  0.3002
  0.4972  0.4701  0.3775  0.3775  0.3641  0.4107  0.4107  0.3851

  free energy =  -0.143547023600E+04  energy without entropy=  -0.143532216236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4324(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    1.1078
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.3977: real time    3.3980
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5328: real time    4.5353

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5133198E-03  (-0.6694048E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6741327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.2558  2.1359  2.1359  2.1281  1.6058  1.3268  1.3268  1.3366  1.3366  1.1151
  0.8005  0.8005  0.8171  0.8171  0.7187  0.7187  0.6697  0.6697  0.5027  0.5027
  0.5688  0.5688  0.6018  0.4287  0.4287  0.3043  0.3043  0.3063  0.3063  0.2989
  0.4263  0.4263  0.3482  0.3482  0.4287  0.4287  0.3989  0.4009  0.4009

  free energy =  -0.143547074932E+04  energy without entropy=  -0.143532280951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4324(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0726
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3898: real time    2.3901
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4537: real time    2.4909

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5768705E-04  (-0.7970814E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6741327 magnetization 

  free energy =  -0.143547080700E+04  energy without entropy=  -0.143532272003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17075.60754-17070.65301-17374.55066  -118.81640  -403.67436  -337.15452
  Hartree  2639.34043  2645.40177  2420.17206   -94.20277  -383.26774  -259.16539
  E(xc)   -3990.88739 -3989.65665 -3992.10137     1.08973     1.51721    -2.88772
  Local    2141.43706  2130.02662  2654.04965   203.12912   792.09924   595.02717
  n-local -2676.72203 -2676.72203 -2676.72203     0.00000     0.00000     0.00000
  augment  1409.80736  1409.80736  1409.80736     0.00000     0.00000     0.00000
  Kinetic 10502.83955 10493.92259 10508.87773     8.68405    -9.86233     1.60505
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.42405   -33.50483   -26.09875    -0.11627    -3.18798    -2.57541
  in kB     -18.06018   -23.80043   -18.53946    -0.08259    -2.26461    -1.82946
  external pressure =      -20.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.46 kB
  Total+kin.     2.744      -6.679      -0.433       3.380      -2.576      -1.598


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.47080700 eV

  energy  without entropy=    -1435.32272003  energy(sigma->0) =    -1435.42144468
 
 d Force = 0.9284533E-02[-0.131E+00, 0.149E+00]  d Energy = 0.8985111E-02 0.299E-03
 d Force =-0.1062637E+01[-0.314E+01, 0.101E+01]  d Ewald  =-0.1063185E+01 0.548E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.470807  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.072120 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5400: real time    0.6629
    FEWALD:  cpu time    0.0077: real time    0.0086

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4625.30       4588.59

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6008: real time   18.3363


--------------------------------------- Iteration   4325(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0754
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7963: real time    3.7966
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9244: real time    3.9616

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1509086E-01  (-0.7220779E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6831339 magnetization 

  free energy =  -0.143545565846E+04  energy without entropy=  -0.143531231092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4325(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0719
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6497: real time    3.6501
       DOS:  cpu time    0.0020: real time    0.0041
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7786: real time    3.8182

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1173287E-01  (-0.1238110E-01)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6788126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.1959  2.1959  2.0758  2.0758  1.5086  1.5086  1.3161  1.3161  1.1721  0.8658
  0.8658  0.8474  0.6673  0.6673  0.7419  0.7419  0.7274  0.5539  0.5539  0.4429
  0.4429  0.2991  0.2991  0.2680  0.5108  0.5108  0.4580  0.4580  0.3038  0.3614
  0.3614  0.3910  0.3910  0.3796  0.4087  0.4138

  free energy =  -0.143546739133E+04  energy without entropy=  -0.143532402850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4325(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0780
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4058: real time    3.4128
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0600: real time    0.0604
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5477: real time    3.5867

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4796844E-03  (-0.6787570E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6788951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.1985  2.1985  2.0862  2.0862  1.6076  1.3655  1.3655  1.3938  1.1389  0.9350
  0.9350  0.6414  0.6414  0.8303  0.7596  0.7596  0.7351  0.5983  0.5983  0.2945
  0.2945  0.4233  0.4233  0.4942  0.4942  0.2714  0.4758  0.4758  0.3055  0.3525
  0.3525  0.3955  0.3955  0.4591  0.3794  0.4083  0.4083

  free energy =  -0.143546787101E+04  energy without entropy=  -0.143532484205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4325(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0845
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3931: real time    2.3933
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4573: real time    2.5059

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4021695E-04  (-0.7994337E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.6788951 magnetization 

  free energy =  -0.143546791123E+04  energy without entropy=  -0.143532484405E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17057.55033-17087.41856-17374.94054  -114.17842  -400.03444  -332.21644
  Hartree  2651.04816  2635.97402  2418.95010   -91.60978  -381.70098  -257.35986
  E(xc)   -3991.16603 -3989.80227 -3992.20086     0.94384     1.38387    -3.02378
  Local    2112.42834  2156.08218  2656.40192   196.01673   787.04405   588.40648
  n-local -2677.91564 -2677.91564 -2677.91564     0.00000     0.00000     0.00000
  augment  1409.73060  1409.73060  1409.73060     0.00000     0.00000     0.00000
  Kinetic 10503.41507 10495.60915 10509.18586     8.62335    -9.79909     1.63456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.64131   -33.37200   -26.42005    -0.20428    -3.10659    -2.55905
  in kB     -18.21451   -23.70607   -18.76770    -0.14511    -2.20679    -1.81784
  external pressure =      -20.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.55 kB
  Total+kin.     2.647      -6.463      -0.847       3.215      -2.572      -1.526


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46791123 eV

  energy  without entropy=    -1435.32484405  energy(sigma->0) =    -1435.42022217
 
 d Force =-0.2414616E-02[-0.143E+00, 0.138E+00]  d Energy =-0.2895772E-02 0.481E-03
 d Force =-0.9011725E+00[-0.298E+01, 0.118E+01]  d Ewald  =-0.9019778E+00 0.805E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.467911  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.069224 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5398: real time    0.6237
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4621.92       4590.00

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6577: real time   16.1124


--------------------------------------- Iteration   4326(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0848
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8066: real time    3.8069
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0585: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9332: real time    3.9830

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3233992E-01  (-0.1002224E-01)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6892985 magnetization 

  free energy =  -0.143543553109E+04  energy without entropy=  -0.143529948545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4326(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0759
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6428: real time    3.6432
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.8127

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1530425E-01  (-0.1598326E-01)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6890966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.2239  2.2239  2.0739  2.0739  1.7112  1.4825  1.4825  1.2354  1.2354  1.0221
  1.0221  0.7600  0.7600  0.8955  0.7673  0.7210  0.7210  0.6092  0.6092  0.5011
  0.5011  0.4508  0.4508  0.2660  0.2660  0.3225  0.3225  0.4664  0.4664  0.4728
  0.4728  0.3639  0.3639  0.3372  0.4056  0.4056  0.3833  0.3994  0.4117

  free energy =  -0.143545083534E+04  energy without entropy=  -0.143531482050E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4326(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0670
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4341: real time    3.4344
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5722: real time    3.5952

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6637571E-03  (-0.8396068E-03)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6880094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.1103  2.1103  2.0699  1.8098  1.8098  1.4082  1.4082  1.0527  0.9448  0.9448
  0.7739  0.7739  0.8052  0.8052  0.7310  0.7310  0.6119  0.4958  0.4958  0.4614
  0.4614  0.5031  0.5031  0.2651  0.2907  0.3271  0.3271  0.3251  0.3537  0.3537
  0.3833  0.3833  0.4479  0.4479  0.3975

  free energy =  -0.143545149909E+04  energy without entropy=  -0.143531549225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4326(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0701
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.5080: real time    2.5082
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5729: real time    2.6067

 eigenvalue-minimisations  :  1072
 total energy-change (2. order) :-0.5756458E-04  (-0.9270266E-04)
 number of electron     895.9999987 magnetization 
 augmentation part      199.6880094 magnetization 

  free energy =  -0.143545155666E+04  energy without entropy=  -0.143531548916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5643: real time    0.5646
    STRESS:  cpu time    0.1937: real time    0.1937
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17040.82936-17104.39957-17373.90437  -109.96199  -396.02228  -326.74130
  Hartree  2661.80824  2626.27712  2418.73239   -89.49442  -379.65332  -255.27665
  E(xc)   -3991.41659 -3989.95153 -3992.29166     0.79061     1.25186    -3.14385
  Local    2085.81192  2182.71502  2656.47134   189.97317   781.16517   580.96171
  n-local -2679.16954 -2679.16954 -2679.16954     0.00000     0.00000     0.00000
  augment  1409.69785  1409.69785  1409.69785     0.00000     0.00000     0.00000
  Kinetic 10504.03558 10497.50695 10509.44053     8.46343    -9.70316     1.64853
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.69337   -32.95518   -26.65494    -0.22919    -2.96172    -2.55156
  in kB     -18.25150   -23.40998   -18.93455    -0.16281    -2.10389    -1.81252
  external pressure =      -20.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.53 kB
  Total+kin.     2.645      -6.041      -1.184       3.070      -2.528      -1.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.45155666 eV

  energy  without entropy=    -1435.31548916  energy(sigma->0) =    -1435.40620082
 
 d Force =-0.1553739E-01[-0.156E+00, 0.125E+00]  d Energy =-0.1635457E-01 0.817E-03
 d Force =-0.7747937E+00[-0.286E+01, 0.131E+01]  d Ewald  =-0.7758842E+00 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1447


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0149

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.451557  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.052869 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5336: real time    0.6830
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36839.95 KBytes
  max/ min on nodes  :       4618.27       4591.41

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.8022: real time   16.2566


--------------------------------------- Iteration   4327(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0913
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.8194: real time    3.8200
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9475: real time    4.0011

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.4594289E-01  (-0.1032223E-01)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7020768 magnetization 

  free energy =  -0.143540555621E+04  energy without entropy=  -0.143527779606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4327(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0871
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6472: real time    3.6475
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7762: real time    3.8280

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1463100E-01  (-0.1526172E-01)
 number of electron     896.0000123 magnetization 
 augmentation part      199.6965569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2470  2.2470  2.0619  1.8451  1.8451  1.3926  1.3926  0.9435  0.9435  1.0170
  1.0170  0.8420  0.8420  0.8390  0.7284  0.7284  0.5418  0.5418  0.6251  0.5466
  0.5466  0.4798  0.4798  0.3050  0.3050  0.2843  0.2911  0.3337  0.3544  0.3544
  0.4983  0.4791  0.3875  0.3875  0.4356  0.4166  0.4166

  free energy =  -0.143542018721E+04  energy without entropy=  -0.143529238111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4327(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0762
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4314: real time    3.4318
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0083: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.6051

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.6712385E-03  (-0.8260716E-03)
 number of electron     896.0000123 magnetization 
 augmentation part      199.6981936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1993  2.1993  2.0133  2.0133  1.5627  1.5627  1.2854  1.1366  1.1366  0.9188
  0.9188  0.8521  0.8521  0.7169  0.7169  0.7849  0.5928  0.5928  0.6947  0.4836
  0.4836  0.5208  0.5208  0.5272  0.3225  0.3225  0.2781  0.2781  0.4845  0.3983
  0.3983  0.4436  0.3702  0.3702  0.4084  0.4084  0.3400  0.3445

  free energy =  -0.143542085844E+04  energy without entropy=  -0.143529323587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4327(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0822
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.5314: real time    2.5317
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.6132: real time    2.6412

 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.7892253E-04  (-0.9693606E-04)
 number of electron     896.0000123 magnetization 
 augmentation part      199.6981936 magnetization 

  free energy =  -0.143542093737E+04  energy without entropy=  -0.143529316151E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5502: real time    0.5504
    STRESS:  cpu time    0.2024: real time    0.2025
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17025.67100-17121.43988-17371.35065  -106.24218  -391.75190  -320.88888
  Hartree  2671.88640  2616.60600  2419.50717   -87.97249  -377.36700  -252.81206
  E(xc)   -3991.63451 -3990.11056 -3992.37677     0.63369     1.12419    -3.24663
  Local    2061.52561  2209.45042  2654.17342   185.20233   774.81891   572.75975
  n-local -2680.44796 -2680.44796 -2680.44796     0.00000     0.00000     0.00000
  augment  1409.71083  1409.71083  1409.71083     0.00000     0.00000     0.00000
  Kinetic 10504.65660 10499.53621 10509.62719     8.20394    -9.57573     1.65811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.60551   -32.32642   -26.78824    -0.17470    -2.75152    -2.52971
  in kB     -18.18908   -22.96334   -19.02925    -0.12410    -1.95456    -1.79700
  external pressure =      -20.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.39 kB
  Total+kin.     2.718      -5.465      -1.429       2.959      -2.440      -1.434


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.42093737 eV

  energy  without entropy=    -1435.29316151  energy(sigma->0) =    -1435.37834542
 
 d Force =-0.2987682E-01[-0.170E+00, 0.110E+00]  d Energy =-0.3061929E-01 0.742E-03
 d Force =-0.6700854E+00[-0.276E+01, 0.142E+01]  d Ewald  =-0.6714414E+00 0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1393


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.420937  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.022250 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5392: real time    0.6576
    FEWALD:  cpu time    0.0088: real time    0.0092

 real space projection operators:
  total allocation   :      36843.19 KBytes
  max/ min on nodes  :       4620.38       4588.03

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.8493: real time   16.2864


--------------------------------------- Iteration   4328(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0968
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7519: real time    3.7530
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9410

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5797818E-01  (-0.7242755E-02)
 number of electron     896.0000260 magnetization 
 augmentation part      199.7126146 magnetization 

  free energy =  -0.143536288026E+04  energy without entropy=  -0.143524325945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4328(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0882
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6324: real time    3.6331
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.8156

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1206553E-01  (-0.1274538E-01)
 number of electron     896.0000260 magnetization 
 augmentation part      199.7075522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7998
  2.1618  2.1618  2.0284  1.8746  1.4391  1.4391  1.2403  1.2403  1.0005  1.0005
  0.7771  0.7771  0.7266  0.7266  0.5856  0.5856  0.6411  0.6411  0.6109  0.6109
  0.4359  0.4359  0.4683  0.4683  0.2619  0.3294  0.3294  0.3110  0.3110  0.3935
  0.3935  0.4242  0.3938  0.3938  0.3734

  free energy =  -0.143537494579E+04  energy without entropy=  -0.143525557078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4328(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0795
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4514: real time    3.4516
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5943: real time    3.6266

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5538600E-03  (-0.6813491E-03)
 number of electron     896.0000260 magnetization 
 augmentation part      199.7073747 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.1412  2.1412  2.0641  1.8837  1.4582  1.4582  1.2331  1.2331  1.0245  1.0245
  0.7913  0.7913  0.7621  0.7621  0.5472  0.5472  0.6450  0.6450  0.6251  0.6251
  0.5910  0.4264  0.4264  0.2675  0.3391  0.3391  0.3166  0.3166  0.4546  0.4546
  0.3904  0.3904  0.3443  0.3443  0.4467  0.4252

  free energy =  -0.143537549965E+04  energy without entropy=  -0.143525586146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4328(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0880
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3778: real time    2.3780
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4426: real time    2.4943

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4091904E-04  (-0.7828566E-04)
 number of electron     896.0000260 magnetization 
 augmentation part      199.7073747 magnetization 

  free energy =  -0.143537554057E+04  energy without entropy=  -0.143525599671E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5665: real time    0.5668
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0650: real time    0.0660
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17012.26939-17138.39564-17367.21982  -103.09403  -387.34797  -314.82169
  Hartree  2681.00096  2607.04738  2420.77827   -86.77691  -374.89371  -250.37252
  E(xc)   -3991.83458 -3990.29516 -3992.47326     0.47508     1.00448    -3.33053
  Local    2039.89020  2235.96891  2649.81051   181.48437   768.22188   564.38190
  n-local -2681.64592 -2681.64592 -2681.64592     0.00000     0.00000     0.00000
  augment  1409.71472  1409.71472  1409.71472     0.00000     0.00000     0.00000
  Kinetic 10505.22778 10501.59679 10509.74584     7.85897    -9.44595     1.66248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.54771   -31.64041   -26.92115    -0.05251    -2.46126    -2.48036
  in kB     -18.14803   -22.47602   -19.12366    -0.03730    -1.74838    -1.76194
  external pressure =      -19.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.25 kB
  Total+kin.     2.744      -4.845      -1.653       2.875      -2.296      -1.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.37554057 eV

  energy  without entropy=    -1435.25599671  energy(sigma->0) =    -1435.33569261
 
 d Force =-0.4508885E-01[-0.185E+00, 0.951E-01]  d Energy =-0.4539680E-01 0.308E-03
 d Force =-0.5748684E+00[-0.266E+01, 0.151E+01]  d Ewald  =-0.5764545E+00 0.159E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.375541  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.976853 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5398: real time    0.8692
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4622.62       4590.70

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6516: real time   16.2672


--------------------------------------- Iteration   4329(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0652
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7824: real time    3.7827
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9113: real time    3.9388

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7218884E-01  (-0.7328933E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.7185141 magnetization 

  free energy =  -0.143530331081E+04  energy without entropy=  -0.143519078033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4329(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.1202
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6401: real time    3.6404
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7909: real time    3.8554

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1231388E-01  (-0.1297890E-01)
 number of electron     896.0000322 magnetization 
 augmentation part      199.7151506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.1467  2.1467  1.9952  1.8866  1.3703  1.3703  1.4123  1.4123  1.1167  1.1167
  0.7832  0.7832  0.8499  0.8499  0.7502  0.7502  0.6701  0.6062  0.6062  0.5556
  0.5556  0.3262  0.3262  0.2730  0.4860  0.4860  0.4382  0.4382  0.4120  0.4120
  0.4532  0.3343  0.3343  0.3560  0.3560  0.3911  0.3911  0.3731

  free energy =  -0.143531562469E+04  energy without entropy=  -0.143520299253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4329(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0808
    SETDIJ:  cpu time    0.0253: real time    0.0277
     EDDAV:  cpu time    3.4115: real time    3.4118
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.5512: real time    3.5907

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5651544E-03  (-0.7011839E-03)
 number of electron     896.0000322 magnetization 
 augmentation part      199.7153456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.1327  2.1327  2.0685  1.8919  1.4826  1.4826  1.3880  1.3880  1.1126  1.1126
  0.8015  0.8015  0.8783  0.8783  0.7649  0.7649  0.6653  0.6114  0.6114  0.5666
  0.5666  0.5348  0.5062  0.5062  0.3383  0.3383  0.4152  0.4152  0.2726  0.4097
  0.4097  0.3172  0.3172  0.4329  0.4006  0.4006  0.3542  0.3542  0.3521

  free energy =  -0.143531618984E+04  energy without entropy=  -0.143520377326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4329(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0893
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.3695: real time    2.3698
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4311: real time    2.4857

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4674665E-04  (-0.8489018E-04)
 number of electron     896.0000322 magnetization 
 augmentation part      199.7153456 magnetization 

  free energy =  -0.143531623659E+04  energy without entropy=  -0.143520377814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17000.78355-17155.13653-17361.48662  -100.58780  -382.94497  -308.70188
  Hartree  2688.81631  2597.36892  2422.81103   -86.17361  -372.25660  -247.80994
  E(xc)   -3992.01943 -3990.50250 -3992.58174     0.31392     0.89597    -3.39715
  Local    2021.27005  2262.26912  2642.97948   179.15863   761.54209   555.83060
  n-local -2682.74645 -2682.74645 -2682.74645     0.00000     0.00000     0.00000
  augment  1409.68184  1409.68184  1409.68184     0.00000     0.00000     0.00000
  Kinetic 10505.79669 10503.62028 10509.82763     7.44377    -9.33190     1.66591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.61601   -31.07679   -27.14631     0.15492    -2.09540    -2.41245
  in kB     -18.19654   -22.07565   -19.28360     0.11005    -1.48849    -1.71371
  external pressure =      -19.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.19 kB
  Total+kin.     2.654      -4.309      -1.917       2.835      -2.096      -1.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.31623659 eV

  energy  without entropy=    -1435.20377814  energy(sigma->0) =    -1435.27875044
 
 d Force =-0.5928097E-01[-0.198E+00, 0.796E-01]  d Energy =-0.5930398E-01 0.230E-04
 d Force =-0.4761026E+00[-0.255E+01, 0.160E+01]  d Ewald  =-0.4778599E+00 0.176E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.316237  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.917549 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5331: real time    0.6111
    FEWALD:  cpu time    0.0086: real time    0.0094

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4621.78       4592.39

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6546: real time   16.0207


--------------------------------------- Iteration   4330(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8343: real time    3.8346
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9637: real time    3.9944

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.8379849E-01  (-0.7631044E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.7231988 magnetization 

  free energy =  -0.143523239135E+04  energy without entropy=  -0.143512515655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4330(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0725
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6385: real time    3.6388
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7756: real time    3.8040

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1185370E-01  (-0.1250642E-01)
 number of electron     896.0000343 magnetization 
 augmentation part      199.7210881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.2149  2.1273  1.8558  1.7802  1.6862  1.6862  1.1854  1.0111  1.0111  1.0660
  1.0660  0.8380  0.8380  0.6474  0.6474  0.6723  0.6723  0.4735  0.4735  0.5612
  0.5612  0.2672  0.2672  0.4691  0.4691  0.4290  0.4290  0.3641  0.3641  0.3240
  0.3240  0.3799  0.3799  0.3401  0.4074  0.4074

  free energy =  -0.143524424505E+04  energy without entropy=  -0.143513720953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4330(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0702
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3965: real time    3.3968
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5360: real time    3.5602

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5374386E-03  (-0.6642181E-03)
 number of electron     896.0000343 magnetization 
 augmentation part      199.7207606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2197  2.1307  1.7182  1.7182  1.7937  1.7937  1.1448  1.1448  1.1864  1.0367
  1.0367  0.8595  0.8595  0.7043  0.7043  0.6531  0.6531  0.5707  0.5707  0.4503
  0.4503  0.4951  0.4951  0.2460  0.3812  0.3812  0.2910  0.2910  0.3504  0.3504
  0.4130  0.4130  0.4261  0.3824  0.3824  0.3276  0.3729

  free energy =  -0.143524478249E+04  energy without entropy=  -0.143513771207E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4330(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0682
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3461: real time    2.3463
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4079: real time    2.4414

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5521770E-04  (-0.7790275E-04)
 number of electron     896.0000343 magnetization 
 augmentation part      199.7207606 magnetization 

  free energy =  -0.143524483771E+04  energy without entropy=  -0.143513791073E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0562: real time    0.0562
    FORLOC:  cpu time    0.0389: real time    0.0389
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16991.32521-17171.55134-17354.16350   -98.78367  -378.68290  -302.68477
  Hartree  2695.95063  2587.64762  2425.64644   -86.15125  -369.71139  -245.24799
  E(xc)   -3992.18856 -3990.73211 -3992.70427     0.15576     0.80601    -3.44505
  Local    2005.24372  2288.29805  2633.72699   178.26854   755.17711   547.42465
  n-local -2683.77802 -2683.77802 -2683.77802     0.00000     0.00000     0.00000
  augment  1409.61209  1409.61209  1409.61209     0.00000     0.00000     0.00000
  Kinetic 10506.36496 10505.52909 10509.89940     6.96156    -9.25621     1.66309
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.75188   -30.60610   -27.39237     0.45094    -1.66738    -2.29007
  in kB     -18.29306   -21.74129   -19.45839     0.32033    -1.18444    -1.62677
  external pressure =      -19.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.17 kB
  Total+kin.     2.489      -3.838      -2.169       2.843      -1.847      -1.275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24483771 eV

  energy  without entropy=    -1435.13791073  energy(sigma->0) =    -1435.20919538
 
 d Force =-0.7103670E-01[-0.209E+00, 0.665E-01]  d Energy =-0.7139888E-01 0.362E-03
 d Force =-0.3649116E+00[-0.243E+01, 0.170E+01]  d Ewald  =-0.3667509E+00 0.184E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.244838  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.846150 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5380: real time    0.6280
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4617.28       4596.89

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6399: real time   15.9564


--------------------------------------- Iteration   4331(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7618: real time    3.7621
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.8905: real time    3.9231

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.9449251E-01  (-0.8167389E-02)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7300866 magnetization 

  free energy =  -0.143515028998E+04  energy without entropy=  -0.143504758794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4331(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0950
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6624: real time    3.6628
       DOS:  cpu time    0.0021: real time    0.0060
    CHARGE:  cpu time    0.0586: real time    0.0619
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8080: real time    3.8601

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1247138E-01  (-0.1316835E-01)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7287105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2256  2.1445  1.8010  1.7776  1.6943  1.6943  1.3571  1.3571  1.2060  1.0511
  1.0511  0.9018  0.9018  0.7424  0.7424  0.6918  0.6918  0.5477  0.5477  0.5606
  0.5606  0.4436  0.4436  0.2473  0.5073  0.5073  0.4709  0.4709  0.2806  0.3263
  0.3263  0.3562  0.3562  0.3462  0.3763  0.3763  0.4131  0.3879  0.3879

  free energy =  -0.143516276137E+04  energy without entropy=  -0.143506005679E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4331(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0691: real time    0.1171
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4366: real time    3.4369
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5998: real time    3.6471

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5687872E-03  (-0.7035088E-03)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7286115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  2.2679  2.1274  1.7018  1.7018  1.8244  1.6699  1.2519  1.2519  0.9566  0.9566
  0.9396  0.9396  0.7097  0.7097  0.6698  0.5667  0.5667  0.6164  0.4435  0.4435
  0.4644  0.4644  0.2794  0.2794  0.3896  0.3896  0.4652  0.4652  0.2937  0.4097
  0.4097  0.3160  0.3345  0.4253  0.3892

  free energy =  -0.143516333015E+04  energy without entropy=  -0.143506061809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4331(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0892
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    2.3950: real time    2.3953
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4568: real time    2.5121

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2628106E-04  (-0.8221188E-04)
 number of electron     896.0000321 magnetization 
 augmentation part      199.7286115 magnetization 

  free energy =  -0.143516335643E+04  energy without entropy=  -0.143506044364E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0651: real time    0.0663
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16983.95606-17187.54590-17345.30053   -97.72715  -374.70718  -296.91489
  Hartree  2701.78164  2577.89942  2429.52458   -86.64154  -367.13109  -242.66590
  E(xc)   -3992.31821 -3990.95551 -3992.81569     0.00648     0.73128    -3.47619
  Local    1992.57942  2314.04767  2621.90553   178.78482   749.13256   539.26382
  n-local -2684.74742 -2684.74742 -2684.74742     0.00000     0.00000     0.00000
  augment  1409.58136  1409.58136  1409.58136     0.00000     0.00000     0.00000
  Kinetic 10506.97696 10507.31249 10510.04165     6.41389    -9.21775     1.64845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.73380   -30.03938   -27.44200     0.83650    -1.19218    -2.14471
  in kB     -18.28022   -21.33872   -19.49365     0.59422    -0.84688    -1.52351
  external pressure =      -19.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.05 kB
  Total+kin.     2.408      -3.298      -2.255       2.905      -1.558      -1.199


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.16335643 eV

  energy  without entropy=    -1435.06044364  energy(sigma->0) =    -1435.12905217
 
 d Force =-0.8052708E-01[-0.217E+00, 0.560E-01]  d Energy =-0.8148128E-01 0.954E-03
 d Force =-0.2356895E+00[-0.229E+01, 0.182E+01]  d Ewald  =-0.2375340E+00 0.184E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1777


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.163356  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.764669 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5280: real time    0.6872
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4620.38       4597.59

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7000: real time   16.2328


--------------------------------------- Iteration   4332(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0717
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7880: real time    3.7884
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9178: real time    3.9506

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1036287E+00  (-0.9543547E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7414164 magnetization 

  free energy =  -0.143505970143E+04  energy without entropy=  -0.143496055275E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4332(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0910
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6400: real time    3.6411
       DOS:  cpu time    0.0019: real time    0.0114
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7679: real time    3.8344

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1408465E-01  (-0.1474400E-01)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7365247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.1789  2.1789  1.7918  1.7918  1.8404  1.6874  1.2973  1.2973  1.1418  1.1418
  0.9140  0.9140  0.7775  0.7775  0.6683  0.6683  0.6584  0.4659  0.4659  0.6072
  0.4569  0.4569  0.5408  0.5042  0.5042  0.3936  0.3936  0.2724  0.3050  0.3050
  0.2989  0.4383  0.4383  0.3589  0.3976  0.3976  0.3985

  free energy =  -0.143507378608E+04  energy without entropy=  -0.143497417727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4332(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0780
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4020: real time    3.4023
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5303: real time    3.5743

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.6088921E-03  (-0.8207483E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7381487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1727  2.1727  1.7762  1.7762  1.8064  1.7007  1.3528  1.3528  1.1171  1.1171
  0.8314  0.8314  0.9099  0.9099  0.6571  0.6571  0.2035  0.6642  0.4608  0.4608
  0.2939  0.2939  0.3944  0.3944  0.4702  0.4702  0.4994  0.4994  0.5789  0.5599
  0.3080  0.3587  0.3587  0.3939  0.3939  0.4616  0.3986  0.4329

  free energy =  -0.143507439497E+04  energy without entropy=  -0.143497531838E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4332(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0686
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.4607: real time    2.4609
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5338: real time    2.5578

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.7005174E-04  (-0.9544058E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7381487 magnetization 

  free energy =  -0.143507446503E+04  energy without entropy=  -0.143497541164E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0084: real time    0.0084
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16978.68869-17203.04273-17334.98446   -97.44649  -371.16453  -291.52157
  Hartree  2706.56463  2568.56694  2434.23944   -87.69226  -364.72346  -240.16497
  E(xc)   -3992.40891 -3991.16172 -3992.90995    -0.13837     0.67141    -3.48784
  Local    1983.01254  2339.05511  2607.87152   180.71610   743.74698   531.61304
  n-local -2685.67334 -2685.67334 -2685.67334     0.00000     0.00000     0.00000
  augment  1409.59891  1409.59891  1409.59891     0.00000     0.00000     0.00000
  Kinetic 10507.64662 10508.89025 10510.26093     5.82997    -9.21097     1.60135
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.57972   -29.39806   -27.22842     1.26894    -0.68058    -1.95999
  in kB     -18.17076   -20.88315   -19.34193     0.90140    -0.48345    -1.39229
  external pressure =      -19.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.81 kB
  Total+kin.     2.400      -2.708      -2.127       2.994      -1.232      -1.104


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.07446503 eV

  energy  without entropy=    -1434.97541164  energy(sigma->0) =    -1435.04144723
 
 d Force =-0.8799739E-01[-0.224E+00, 0.477E-01]  d Energy =-0.8889141E-01 0.894E-03
 d Force =-0.8476387E-01[-0.212E+01, 0.195E+01]  d Ewald  =-0.8651514E-01 0.175E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1430


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.074465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.675778 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5315: real time    0.6746
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4620.38       4594.08

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7011: real time   16.1322


--------------------------------------- Iteration   4333(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0823
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8325: real time    3.8329
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9612: real time    4.0046

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1077482E+00  (-0.8076270E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.7488250 magnetization 

  free energy =  -0.143496664679E+04  energy without entropy=  -0.143487144845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4333(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1027
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6147: real time    3.6150
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7457: real time    3.8123

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1333385E-01  (-0.1406319E-01)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7413105 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.0963  2.0963  1.7818  1.7818  1.5339  1.5339  1.3986  1.3986  0.8744  0.8744
  0.9615  0.9615  0.7877  0.6959  0.6959  0.7377  0.7377  0.4322  0.4322  0.4829
  0.4829  0.2477  0.5039  0.5039  0.4189  0.4189  0.3037  0.3037  0.3227  0.3227
  0.4470  0.4470  0.3443  0.3988  0.4083

  free energy =  -0.143497998064E+04  energy without entropy=  -0.143488476019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4333(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0851
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4561: real time    3.4564
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6025: real time    3.6385

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.6309216E-03  (-0.7679963E-03)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7439227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.0999  2.0999  1.8707  1.6611  1.6611  1.5460  1.5460  1.3236  0.9427  0.9427
  0.9256  0.9256  0.7923  0.7923  0.8347  0.6524  0.6524  0.5425  0.5425  0.4299
  0.4299  0.2520  0.4122  0.4122  0.4374  0.4374  0.4914  0.4914  0.3011  0.3011
  0.3253  0.3253  0.3454  0.4120  0.4120  0.3989

  free energy =  -0.143498061156E+04  energy without entropy=  -0.143488543105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4333(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0780
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    2.3874: real time    2.3876
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4591: real time    2.4921

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5905894E-04  (-0.8923205E-04)
 number of electron     896.0000052 magnetization 
 augmentation part      199.7439227 magnetization 

  free energy =  -0.143498067062E+04  energy without entropy=  -0.143488556892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0558: real time    0.0558
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16975.48450-17217.97853-17323.33606   -97.94829  -368.20051  -286.61712
  Hartree  2710.25616  2559.35465  2439.58576   -89.12959  -362.43321  -237.88558
  E(xc)   -3992.48628 -3991.37965 -3993.02547    -0.27350     0.63199    -3.47799
  Local    1976.41173  2363.39659  2591.77276   183.92197   739.10501   524.72027
  n-local -2686.46336 -2686.46336 -2686.46336     0.00000     0.00000     0.00000
  augment  1409.56760  1409.56760  1409.56760     0.00000     0.00000     0.00000
  Kinetic 10508.28475 10510.15128 10510.55819     5.19537    -9.23932     1.52325
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.54538   -28.98290   -26.97206     1.76595    -0.13605    -1.73717
  in kB     -18.14637   -20.58824   -19.15982     1.25446    -0.09664    -1.23401
  external pressure =      -19.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.65 kB
  Total+kin.     2.285      -2.283      -1.940       3.128      -0.871      -0.987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.98067062 eV

  energy  without entropy=    -1434.88556892  energy(sigma->0) =    -1434.94897005
 
 d Force =-0.9314376E-01[-0.227E+00, 0.412E-01]  d Energy =-0.9379441E-01 0.651E-03
 d Force = 0.8458415E-01[-0.194E+01, 0.211E+01]  d Ewald  = 0.8303883E-01 0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.980671  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.581983 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5431: real time    0.7426
    FEWALD:  cpu time    0.0088: real time    0.0093

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4617.98       4596.89

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7270: real time   16.3076


--------------------------------------- Iteration   4334(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1449
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7826: real time    3.7852
       DOS:  cpu time    0.0018: real time    0.0048
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9108: real time    4.0207

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1092717E+00  (-0.7061255E-02)
 number of electron     895.9999852 magnetization 
 augmentation part      199.7488849 magnetization 

  free energy =  -0.143487133983E+04  energy without entropy=  -0.143478142333E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4334(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0800
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6476: real time    3.6479
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.8211

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1189609E-01  (-0.1256265E-01)
 number of electron     895.9999852 magnetization 
 augmentation part      199.7491518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.1602  2.1602  1.8016  1.7522  1.7522  1.5325  1.5325  1.4134  1.1052  1.1052
  0.9924  0.8963  0.8963  0.7793  0.7793  0.6223  0.6223  0.6151  0.6151  0.4269
  0.4269  0.4305  0.4305  0.4941  0.4941  0.4856  0.4856  0.2623  0.3927  0.3927
  0.2934  0.2934  0.4172  0.4172  0.3541  0.3541  0.3580  0.3580

  free energy =  -0.143488323592E+04  energy without entropy=  -0.143479333402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4334(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0830
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4392: real time    3.4396
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time    3.5846: real time    3.6198

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5330407E-03  (-0.6528273E-03)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7486929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.1769  2.1769  1.8928  1.7546  1.7546  1.5442  1.4550  1.4550  1.1239  1.1239
  1.0737  0.8087  0.8087  0.8834  0.8834  0.6462  0.6462  0.6546  0.6546  0.4431
  0.4431  0.4151  0.4151  0.4371  0.4371  0.5171  0.4557  0.4557  0.2581  0.4569
  0.4569  0.3873  0.3873  0.3098  0.3098  0.3291  0.3291  0.3597  0.3597

  free energy =  -0.143488376896E+04  energy without entropy=  -0.143479395440E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4334(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0851
    SETDIJ:  cpu time    0.0249: real time    0.0462
     EDDAV:  cpu time    2.3574: real time    2.3577
       DOS:  cpu time    0.0018: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.4298: real time    2.4920

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5330302E-04  (-0.7272737E-04)
 number of electron     895.9999853 magnetization 
 augmentation part      199.7486929 magnetization 

  free energy =  -0.143488382226E+04  energy without entropy=  -0.143479394221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16974.25741-17232.29928-17310.50896   -99.21583  -365.95369  -282.29234
  Hartree  2713.02286  2550.23744  2445.60352   -91.02067  -360.65107  -235.75406
  E(xc)   -3992.53116 -3991.58262 -3993.13676    -0.39614     0.60503    -3.44798
  Local    1972.60611  2387.10574  2573.78057   188.43044   735.67438   518.57573
  n-local -2687.15463 -2687.15463 -2687.15463     0.00000     0.00000     0.00000
  augment  1409.54180  1409.54180  1409.54180     0.00000     0.00000     0.00000
  Kinetic 10508.92704 10511.11977 10510.98505     4.50212    -9.25210     1.40074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.47687   -28.66328   -26.52089     2.29992     0.42255    -1.51792
  in kB     -18.09770   -20.36119   -18.83933     1.63377     0.30016    -1.07827
  external pressure =      -19.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.45 kB
  Total+kin.     2.175      -1.933      -1.587       3.291      -0.483      -0.875


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.88382226 eV

  energy  without entropy=    -1434.79394221  energy(sigma->0) =    -1434.85386225
 
 d Force =-0.9631064E-01[-0.230E+00, 0.375E-01]  d Energy =-0.9684836E-01 0.538E-03
 d Force = 0.2678978E+00[-0.175E+01, 0.228E+01]  d Ewald  = 0.2666293E+00 0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.883822  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.485135 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5344: real time    0.6163
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4619.67       4595.48

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6539: real time   16.1043


--------------------------------------- Iteration   4335(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0758
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8010: real time    3.8034
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9316: real time    3.9691

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1108096E+00  (-0.7854525E-02)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7563048 magnetization 

  free energy =  -0.143477295932E+04  energy without entropy=  -0.143468971031E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4335(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0715
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6384: real time    3.6387
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8054

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1177289E-01  (-0.1241799E-01)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7546903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.0262  2.0262  1.8709  1.8709  1.8825  1.3881  1.3881  1.3444  1.1077  1.1077
  0.9154  0.9154  0.7223  0.7223  0.8064  0.5534  0.5534  0.6014  0.4429  0.4429
  0.5411  0.5411  0.4080  0.4080  0.2963  0.2963  0.2743  0.2983  0.3113  0.4205
  0.4205  0.4380  0.4380  0.3490  0.3874  0.3874

  free energy =  -0.143478473221E+04  energy without entropy=  -0.143470091797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4335(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0780
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4123: real time    3.4126
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5495: real time    3.5843

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5330776E-03  (-0.6606004E-03)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7540854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.0597  2.0597  1.9150  1.8680  1.8680  1.3799  1.3799  1.3061  1.1189  1.1189
  0.9262  0.9262  0.8062  0.7379  0.7379  0.6452  0.6452  0.5946  0.4628  0.4628
  0.5342  0.5342  0.4053  0.4053  0.3031  0.3031  0.4068  0.4068  0.2745  0.2975
  0.3161  0.3676  0.3676  0.4255  0.4255  0.4228  0.4228

  free energy =  -0.143478526529E+04  energy without entropy=  -0.143470188819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4335(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0919
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3315: real time    2.3318
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3944: real time    2.4518

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5577498E-04  (-0.7171225E-04)
 number of electron     895.9999716 magnetization 
 augmentation part      199.7540854 magnetization 

  free energy =  -0.143478532106E+04  energy without entropy=  -0.143470175515E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5554: real time    0.5558
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0413: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16974.88045-17245.95689-17296.68529  -101.20734  -364.55253  -278.61418
  Hartree  2714.67409  2541.32935  2452.14398   -93.40537  -359.09164  -233.84455
  E(xc)   -3992.55194 -3991.77298 -3993.25071    -0.50615     0.58664    -3.39684
  Local    1971.59986  2409.97903  2554.16283   194.17055   733.23291   513.30905
  n-local -2687.74800 -2687.74800 -2687.74800     0.00000     0.00000     0.00000
  augment  1409.50339  1409.50339  1409.50339     0.00000     0.00000     0.00000
  Kinetic 10509.56372 10511.78752 10511.55611     3.75852    -9.21567     1.23048
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.47080   -28.51006   -25.94917     2.81021     0.95971    -1.31604
  in kB     -18.09339   -20.25235   -18.43320     1.99626     0.68174    -0.93486
  external pressure =      -18.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.28 kB
  Total+kin.     2.006      -1.710      -1.122       3.446      -0.091      -0.775


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.78532106 eV

  energy  without entropy=    -1434.70175515  energy(sigma->0) =    -1434.75746576
 
 d Force =-0.9823847E-01[-0.231E+00, 0.349E-01]  d Energy =-0.9850120E-01 0.263E-03
 d Force = 0.4576027E+00[-0.155E+01, 0.247E+01]  d Ewald  = 0.4567009E+00 0.902E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1221


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0213

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.785321  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.386634 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5359: real time    0.6505
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4618.83       4590.28

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6019: real time   16.0235


--------------------------------------- Iteration   4336(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.2448
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7665: real time    3.7669
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.8954: real time    4.1038

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1115100E+00  (-0.7034648E-02)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7611782 magnetization 

  free energy =  -0.143467375530E+04  energy without entropy=  -0.143459673892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4336(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0884
    SETDIJ:  cpu time    0.0252: real time    0.0312
     EDDAV:  cpu time    3.6243: real time    3.6246
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.8121

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1122592E-01  (-0.1189980E-01)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7556493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.0614  2.0614  1.9065  1.9065  1.9159  1.4185  1.4185  1.3314  1.0952  1.0952
  0.8914  0.8914  0.9169  0.9169  0.7544  0.7544  0.8061  0.5613  0.5613  0.5879
  0.4236  0.4236  0.4458  0.4458  0.3745  0.3745  0.2377  0.3518  0.3518  0.2943
  0.3120  0.4348  0.4348  0.4422  0.4422  0.3469  0.3777  0.3777  0.3990

  free energy =  -0.143468498122E+04  energy without entropy=  -0.143460863027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4336(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0711
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4511: real time    3.4514
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5932: real time    3.6178

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5022458E-03  (-0.6387675E-03)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7565492 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.1808  1.9783  1.9783  1.7591  1.7591  1.4561  1.4561  1.0564  1.0564  0.9499
  0.9499  0.8171  0.8171  0.6601  0.6601  0.7041  0.4465  0.4465  0.4680  0.4680
  0.2416  0.5211  0.4753  0.4753  0.3244  0.3244  0.3350  0.3350  0.3249  0.3594
  0.3594  0.4424  0.4424  0.4171  0.3788

  free energy =  -0.143468548347E+04  energy without entropy=  -0.143460872786E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4336(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0784
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2780: real time    2.2783
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3572: real time    2.3848

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5060495E-04  (-0.6903868E-04)
 number of electron     895.9999524 magnetization 
 augmentation part      199.7565492 magnetization 

  free energy =  -0.143468553407E+04  energy without entropy=  -0.143460904056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16977.19252-17258.90261-17282.06745  -103.85693  -364.11221  -275.62654
  Hartree  2715.48426  2532.76652  2459.03946   -96.00432  -357.94122  -232.09583
  E(xc)   -3992.54700 -3991.95513 -3993.37035    -0.60240     0.57870    -3.32141
  Local    1973.03828  2431.85548  2533.36000   200.78559   732.07120   508.90423
  n-local -2688.24513 -2688.24513 -2688.24513     0.00000     0.00000     0.00000
  augment  1409.45605  1409.45605  1409.45605     0.00000     0.00000     0.00000
  Kinetic 10510.15876 10512.18515 10512.27997     2.96405    -9.10779     1.02182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.47877   -28.47116   -25.17892     3.28598     1.48868    -1.11772
  in kB     -18.09905   -20.22472   -17.88606     2.33422     1.05750    -0.79398
  external pressure =      -18.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.09 kB
  Total+kin.     1.815      -1.582      -0.492       3.587       0.315      -0.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.68553407 eV

  energy  without entropy=    -1434.60904056  energy(sigma->0) =    -1434.66003624
 
 d Force =-0.9931920E-01[-0.232E+00, 0.335E-01]  d Energy =-0.9978699E-01 0.468E-03
 d Force = 0.6407381E+00[-0.136E+01, 0.265E+01]  d Ewald  = 0.6402268E+00 0.511E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.685534  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.286847 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5302: real time    0.6815
    FEWALD:  cpu time    0.0087: real time    0.0109

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4622.06       4593.23

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5441: real time   16.1381


--------------------------------------- Iteration   4337(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7707: real time    3.7711
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8976: real time    3.9330

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1119241E+00  (-0.6189258E-02)
 number of electron     895.9999412 magnetization 
 augmentation part      199.7618732 magnetization 

  free energy =  -0.143457355939E+04  energy without entropy=  -0.143450387730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4337(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0734
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6414: real time    3.6417
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7815: real time    3.8097

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1053202E-01  (-0.1114857E-01)
 number of electron     895.9999412 magnetization 
 augmentation part      199.7598982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.2104  1.9884  1.9884  1.7164  1.7164  1.4855  1.4855  1.1070  1.1070  0.9835
  0.9835  0.8183  0.8183  0.6676  0.6676  0.6307  0.6307  0.6633  0.6633  0.4641
  0.4641  0.2765  0.2765  0.2438  0.4536  0.4536  0.3050  0.3390  0.3390  0.4444
  0.4444  0.4604  0.3466  0.3847  0.3847  0.4034  0.4034

  free energy =  -0.143458409142E+04  energy without entropy=  -0.143451451699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4337(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0767
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.3912: real time    3.3915
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5330: real time    3.5636

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4670989E-03  (-0.5786139E-03)
 number of electron     895.9999412 magnetization 
 augmentation part      199.7601347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.2561  1.9858  1.9858  1.7212  1.7212  1.4813  1.4813  1.1356  1.1356  1.0119
  1.0119  0.8582  0.8582  0.6707  0.6707  0.7236  0.7236  0.4713  0.4713  0.2332
  0.2731  0.2731  0.5795  0.4977  0.4977  0.4354  0.4354  0.5243  0.3048  0.3510
  0.3510  0.4374  0.4374  0.3426  0.4318  0.3907  0.3907  0.3831

  free energy =  -0.143458455852E+04  energy without entropy=  -0.143451476917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4337(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2864: real time    2.2867
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3592: real time    2.3840

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4389209E-04  (-0.6158980E-04)
 number of electron     895.9999412 magnetization 
 augmentation part      199.7601347 magnetization 

  free energy =  -0.143458460241E+04  energy without entropy=  -0.143451480135E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5624: real time    0.5628
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16981.01087-17271.08185-17266.87383  -107.07788  -364.72820  -273.34990
  Hartree  2715.35214  2524.37822  2466.67928   -98.85360  -357.24071  -230.63917
  E(xc)   -3992.52228 -3992.12626 -3993.49213    -0.68226     0.57074    -3.21873
  Local    1976.84068  2452.85992  2511.17409   208.21852   732.23298   505.49678
  n-local -2688.60287 -2688.60287 -2688.60287     0.00000     0.00000     0.00000
  augment  1409.40493  1409.40493  1409.40493     0.00000     0.00000     0.00000
  Kinetic 10510.69649 10512.29588 10513.07948     2.09783    -8.86486     0.76914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.47325   -28.50351   -24.26252     3.70261     1.96996    -0.94188
  in kB     -18.09513   -20.24770   -17.23508     2.63018     1.39937    -0.66907
  external pressure =      -18.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.12 kB
  Total+kin.     1.626      -1.518       0.265       3.702       0.709      -0.591


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.58460241 eV

  energy  without entropy=    -1434.51480135  energy(sigma->0) =    -1434.56133539
 
 d Force =-0.1005195E+00[-0.234E+00, 0.325E-01]  d Energy =-0.1009317E+00 0.412E-03
 d Force = 0.8036534E+00[-0.120E+01, 0.281E+01]  d Ewald  = 0.8035871E+00 0.663E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1491


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.584602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.185915 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5406: real time    0.7057
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4622.62       4598.02

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5484: real time   16.0038


--------------------------------------- Iteration   4338(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1131
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7210: real time    3.7213
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8501: real time    3.9295

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1143415E+00  (-0.6402348E-02)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7638491 magnetization 

  free energy =  -0.143447021700E+04  energy without entropy=  -0.143440671698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4338(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0862
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6511: real time    3.6515
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8303

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1100883E-01  (-0.1160717E-01)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7609949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.2379  2.0073  2.0073  1.7369  1.7369  1.2275  1.2275  1.1418  1.1418  1.0326
  1.0326  0.9283  0.7156  0.7156  0.6104  0.6104  0.5199  0.5199  0.4112  0.4112
  0.4815  0.4815  0.5348  0.2960  0.2960  0.2779  0.3155  0.3155  0.3885  0.3885
  0.4382  0.4382  0.3541  0.4128  0.4020

  free energy =  -0.143448122583E+04  energy without entropy=  -0.143441767784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4338(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0759
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4209: real time    3.4213
       DOS:  cpu time    0.0020: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time    3.5488: real time    3.6002

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4885613E-03  (-0.5942167E-03)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7612109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2207  2.0066  2.0066  1.7264  1.7264  1.2848  1.2848  1.1532  1.1532  1.0401
  1.0401  0.9050  0.7372  0.7372  0.6438  0.6438  0.5202  0.5202  0.4324  0.4324
  0.4704  0.4704  0.5320  0.2635  0.2886  0.2886  0.3357  0.3357  0.3869  0.3869
  0.4266  0.4266  0.3557  0.4238  0.4238  0.4053

  free energy =  -0.143448171439E+04  energy without entropy=  -0.143441854046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4338(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0638: real time    0.0995
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2305: real time    2.2312
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3215: real time    2.3567

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4694564E-04  (-0.6143888E-04)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7612109 magnetization 

  free energy =  -0.143448176133E+04  energy without entropy=  -0.143441846976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5635: real time    0.5638
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0401: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16986.14062-17282.42856-17251.33046  -110.76679  -366.47346  -271.78213
  Hartree  2714.42985  2516.50724  2474.41041  -101.74275  -356.84636  -229.21799
  E(xc)   -3992.48100 -3992.28634 -3993.61616    -0.74602     0.56513    -3.09191
  Local    1982.69215  2472.58211  2488.52188   216.09696   733.63389   502.79784
  n-local -2688.88722 -2688.88722 -2688.88722     0.00000     0.00000     0.00000
  augment  1409.34705  1409.34705  1409.34705     0.00000     0.00000     0.00000
  Kinetic 10511.20547 10512.21614 10513.97829     1.17296    -8.47264     0.48770
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.46580   -28.58106   -23.20770     4.01437     2.40657    -0.80649
  in kB     -18.08984   -20.30279   -16.48578     2.85164     1.70953    -0.57290
  external pressure =      -18.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.36 kB
  Total+kin.     1.436      -1.505       1.140       3.760       1.094      -0.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.48176133 eV

  energy  without entropy=    -1434.41846976  energy(sigma->0) =    -1434.46066414
 
 d Force =-0.1024156E+00[-0.236E+00, 0.308E-01]  d Energy =-0.1028411E+00 0.425E-03
 d Force = 0.9329300E+00[-0.108E+01, 0.295E+01]  d Ewald  = 0.9332700E+00-0.340E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.481761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.083074 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5388: real time    0.7488
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4622.06       4595.62

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4731: real time   16.0253


--------------------------------------- Iteration   4339(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0801
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7675: real time    3.7678
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8963: real time    3.9365

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1170488E+00  (-0.6446055E-02)
 number of electron     895.9999323 magnetization 
 augmentation part      199.7650335 magnetization 

  free energy =  -0.143436466556E+04  energy without entropy=  -0.143430739159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4339(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0817
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6584: real time    3.6588
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7878: real time    3.8376

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1090983E-01  (-0.1151669E-01)
 number of electron     895.9999323 magnetization 
 augmentation part      199.7649570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.2248  2.0325  2.0325  1.7535  1.7535  1.2269  1.2269  1.2548  1.2548  1.0326
  1.0326  0.8015  0.7830  0.7830  0.6811  0.6811  0.5918  0.5918  0.5204  0.5204
  0.3843  0.3843  0.5128  0.5128  0.5350  0.2510  0.4822  0.3106  0.3106  0.3336
  0.3336  0.4187  0.4187  0.3963  0.3963  0.3301  0.4218  0.3586

  free energy =  -0.143437557539E+04  energy without entropy=  -0.143431811016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4339(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0964
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3710: real time    3.3715
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5126: real time    3.5624

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5212163E-03  (-0.5896036E-03)
 number of electron     895.9999323 magnetization 
 augmentation part      199.7644682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.2051  2.0319  2.0319  1.7524  1.7524  1.2293  1.2293  1.2601  1.2601  1.0331
  1.0331  0.7847  0.7847  0.8122  0.7858  0.7858  0.5170  0.5170  0.5820  0.5820
  0.4478  0.4478  0.5446  0.5446  0.3605  0.3605  0.5272  0.3057  0.3057  0.2906
  0.2906  0.3431  0.3431  0.4007  0.4007  0.4267  0.4176  0.4176  0.3601

  free energy =  -0.143437609661E+04  energy without entropy=  -0.143431873611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4339(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0949
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2722: real time    2.2725
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3355: real time    2.3917

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5370357E-04  (-0.6652140E-04)
 number of electron     895.9999323 magnetization 
 augmentation part      199.7644682 magnetization 

  free energy =  -0.143437615031E+04  energy without entropy=  -0.143431877367E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16992.38678-17292.86173-17235.66653  -114.80803  -369.39509  -270.89883
  Hartree  2712.85418  2509.00549  2482.29938  -104.81590  -357.15634  -228.00656
  E(xc)   -3992.42322 -3992.43381 -3993.73622    -0.79507     0.56179    -2.94247
  Local    1990.26086  2491.04247  2465.53271   224.48434   736.70145   500.93365
  n-local -2689.08776 -2689.08776 -2689.08776     0.00000     0.00000     0.00000
  augment  1409.28997  1409.28997  1409.28997     0.00000     0.00000     0.00000
  Kinetic 10511.71182 10512.00088 10514.92643     0.17877    -7.91333     0.19341
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.41241   -28.67597   -22.07350     4.24411     2.79847    -0.72081
  in kB     -18.05191   -20.37021   -15.68009     3.01483     1.98792    -0.51203
  external pressure =      -18.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.62 kB
  Total+kin.     1.280      -1.522       2.088       3.778       1.471      -0.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.37615031 eV

  energy  without entropy=    -1434.31877367  energy(sigma->0) =    -1434.35702476
 
 d Force =-0.1052731E+00[-0.239E+00, 0.284E-01]  d Energy =-0.1056110E+00 0.338E-03
 d Force = 0.1014588E+01[-0.101E+01, 0.304E+01]  d Ewald  = 0.1015327E+01-0.739E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1325


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.376150  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.977463 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5386: real time    0.6819
    FEWALD:  cpu time    0.0087: real time    0.0094

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4624.17       4597.88

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5048: real time   15.9750


--------------------------------------- Iteration   4340(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.1085
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.7288: real time    3.7293
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8590: real time    3.9296

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1197919E+00  (-0.5907158E-02)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7688516 magnetization 

  free energy =  -0.143425630473E+04  energy without entropy=  -0.143420382363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4340(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0892
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6557: real time    3.6564
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7905: real time    3.8361

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9940521E-02  (-0.1059071E-01)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7655673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.2472  2.0080  2.0080  1.5085  1.5085  1.4159  1.1813  1.0920  1.0920  1.0223
  1.0223  0.8208  0.8208  0.6706  0.6706  0.5327  0.5327  0.6511  0.4266  0.4266
  0.5711  0.5711  0.5299  0.5299  0.2347  0.4339  0.4339  0.3309  0.3309  0.3118
  0.3118  0.3252  0.3879  0.3879  0.3977  0.3977

  free energy =  -0.143426624525E+04  energy without entropy=  -0.143421401018E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4340(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0594: real time    0.0847
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3625: real time    3.3631
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5137: real time    3.5403

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4562383E-03  (-0.5551257E-03)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7656914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7777
  2.2360  2.0396  1.9533  1.5109  1.5109  1.4051  1.2227  1.0816  1.0816  1.0545
  1.0545  0.8532  0.8532  0.6736  0.6736  0.5350  0.5350  0.6291  0.6291  0.6457
  0.4041  0.4041  0.5035  0.5035  0.5221  0.2419  0.3925  0.3925  0.3263  0.3263
  0.3069  0.3069  0.4118  0.4118  0.3891  0.3891  0.3660

  free energy =  -0.143426670149E+04  energy without entropy=  -0.143421449686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4340(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0698: real time    0.1098
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2375: real time    2.2378
       DOS:  cpu time    0.0018: real time    0.0197
    --------------------------------------------
      LOOP:  cpu time    2.3348: real time    2.4180

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4565879E-04  (-0.5901091E-04)
 number of electron     895.9999438 magnetization 
 augmentation part      199.7656914 magnetization 

  free energy =  -0.143426674715E+04  energy without entropy=  -0.143421458889E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0632: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0512
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16999.56174-17302.28356-17220.10720  -119.07945  -373.51322  -270.65479
  Hartree  2710.50329  2502.05354  2490.48012  -107.86108  -357.81232  -226.94399
  E(xc)   -3992.36065 -3992.57223 -3993.85533    -0.82640     0.55787    -2.77120
  Local    1999.55496  2508.03169  2442.39028   233.01004   741.07594   499.81350
  n-local -2689.26991 -2689.26991 -2689.26991     0.00000     0.00000     0.00000
  augment  1409.23217  1409.23217  1409.23217     0.00000     0.00000     0.00000
  Kinetic 10512.24679 10511.69667 10515.86827    -0.87820    -7.16595    -0.11018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.28657   -28.74311   -20.89307     4.36492     3.14232    -0.66666
  in kB     -17.96252   -20.41790   -14.84157     3.10065     2.23218    -0.47357
  external pressure =      -17.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.91 kB
  Total+kin.     1.181      -1.540       3.082       3.740       1.836      -0.484


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.26674715 eV

  energy  without entropy=    -1434.21458889  energy(sigma->0) =    -1434.24936107
 
 d Force =-0.1091880E+00[-0.243E+00, 0.247E-01]  d Energy =-0.1094032E+00 0.215E-03
 d Force = 0.1036084E+01[-0.101E+01, 0.308E+01]  d Ewald  = 0.1037170E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1777


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0255

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.266747  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.868060 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5419: real time    0.7020
    FEWALD:  cpu time    0.0079: real time    0.0103

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4619.25       4596.47

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4607: real time   18.2680


--------------------------------------- Iteration   4341(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0914
    SETDIJ:  cpu time    0.0246: real time    0.0330
     EDDAV:  cpu time    3.7956: real time    3.7960
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9264: real time    3.9860

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1265506E+00  (-0.7539426E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7687903 magnetization 

  free energy =  -0.143414015088E+04  energy without entropy=  -0.143409209200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4341(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0796
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6430: real time    3.6434
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8180

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1129706E-01  (-0.1192514E-01)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7668225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2400  2.0630  1.9249  1.5258  1.5258  1.5325  1.1527  1.0856  1.0856  1.0815
  1.0330  1.0330  0.8483  0.7569  0.7569  0.6622  0.6622  0.1772  0.4188  0.4188
  0.5743  0.5743  0.5847  0.5847  0.4860  0.4860  0.4269  0.4269  0.2947  0.2947
  0.3471  0.3471  0.4750  0.4182  0.4182  0.3278  0.3404  0.3920  0.3920

  free energy =  -0.143415144793E+04  energy without entropy=  -0.143410360619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4341(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0817
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5328: real time    3.5331
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6629: real time    3.7090

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5263073E-03  (-0.6425686E-03)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7685882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7597
  2.2637  2.0730  1.8378  1.4412  1.4412  1.1696  1.1696  1.0759  1.0759  0.8308
  0.8308  0.8713  0.8713  0.6856  0.6856  0.6367  0.6367  0.5652  0.5652  0.1734
  0.4214  0.4214  0.3805  0.3805  0.2865  0.3139  0.3139  0.3555  0.3555  0.4172
  0.4172  0.4289  0.4019  0.4019  0.3918

  free energy =  -0.143415197424E+04  energy without entropy=  -0.143410378467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4341(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0931
    SETDIJ:  cpu time    0.0241: real time    0.0380
     EDDAV:  cpu time    2.3154: real time    2.3164
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3776: real time    2.4502

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4302905E-04  (-0.7483510E-04)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7685882 magnetization 

  free energy =  -0.143415201727E+04  energy without entropy=  -0.143410388606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0711: real time    0.0711
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0638: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0423
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17007.49698-17310.57968-17204.86576  -123.46090  -378.81734  -270.98668
  Hartree  2707.58951  2495.83929  2498.77348  -110.94057  -359.03879  -225.91120
  E(xc)   -3992.29674 -3992.70586 -3993.96489    -0.84148     0.55396    -2.58015
  Local    2010.18658  2523.21695  2419.47319   241.63088   746.95909   499.21842
  n-local -2689.44237 -2689.44237 -2689.44237     0.00000     0.00000     0.00000
  augment  1409.17653  1409.17653  1409.17653     0.00000     0.00000     0.00000
  Kinetic 10512.83911 10511.40617 10516.76158    -1.99807    -6.25099    -0.40096
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.07583   -28.72043   -19.71971     4.38986     3.40594    -0.66057
  in kB     -17.81282   -20.40179   -14.00805     3.11838     2.41944    -0.46924
  external pressure =      -17.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.24 kB
  Total+kin.     1.152      -1.513       4.080       3.655       2.165      -0.500


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.15201727 eV

  energy  without entropy=    -1434.10388606  energy(sigma->0) =    -1434.13597353
 
 d Force =-0.1145726E+00[-0.249E+00, 0.203E-01]  d Energy =-0.1147299E+00 0.157E-03
 d Force = 0.9884784E+00[-0.107E+01, 0.305E+01]  d Ewald  = 0.9898285E+00-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1565


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0049

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.152017  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.753330 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5402: real time    0.6940
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4620.52       4597.03

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7199: real time   16.3038


--------------------------------------- Iteration   4342(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7728: real time    3.7731
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    3.9032: real time    3.9358

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1347190E+00  (-0.9039105E-02)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7736013 magnetization 

  free energy =  -0.143401725519E+04  energy without entropy=  -0.143397146081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4342(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0763
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6191: real time    3.6197
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7489: real time    3.7895

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1254818E-01  (-0.1310913E-01)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7724722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.2933  2.0760  1.8799  1.4272  1.4272  1.2214  1.2214  1.0621  1.0621  1.1432
  0.8847  0.8847  0.9138  0.6169  0.6169  0.7178  0.7178  0.6304  0.6304  0.4206
  0.4206  0.2120  0.4237  0.4237  0.2956  0.2956  0.3990  0.3990  0.3485  0.3485
  0.4373  0.4373  0.3360  0.4157  0.3881  0.3881  0.3742

  free energy =  -0.143402980338E+04  energy without entropy=  -0.143398435817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4342(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0737
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4543: real time    3.4547
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5965: real time    3.6232

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5769509E-03  (-0.7136629E-03)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7720751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.3042  1.9878  1.9878  1.4044  1.4044  1.2519  1.2519  1.0775  1.0775  1.1015
  0.9310  0.9310  0.9136  0.6274  0.6274  0.7051  0.7051  0.6786  0.6786  0.4788
  0.4788  0.2116  0.2457  0.4623  0.4623  0.3879  0.3879  0.3203  0.3203  0.2965
  0.3720  0.3720  0.3613  0.3743  0.3743  0.4304  0.4064  0.4064

  free energy =  -0.143403038033E+04  energy without entropy=  -0.143398479588E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4342(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0820
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3418: real time    2.3420
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4058: real time    2.4536

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5700320E-04  (-0.8150201E-04)
 number of electron     895.9999935 magnetization 
 augmentation part      199.7720751 magnetization 

  free energy =  -0.143403043733E+04  energy without entropy=  -0.143398481031E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5665: real time    0.5682
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17016.04802-17317.62136-17190.14135  -127.83998  -385.26860  -271.81558
  Hartree  2703.57867  2490.37621  2506.76111  -113.76190  -360.51312  -225.11302
  E(xc)   -3992.24414 -3992.84449 -3994.06816    -0.83838     0.55405    -2.37090
  Local    2022.48831  2536.32295  2397.33965   249.91025   754.01480   499.28625
  n-local -2689.60870 -2689.60870 -2689.60870     0.00000     0.00000     0.00000
  augment  1409.11292  1409.11292  1409.11292     0.00000     0.00000     0.00000
  Kinetic 10513.52023 10511.19973 10517.56942    -3.17982    -5.21183    -0.67695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.83220   -28.69422   -18.66660     4.29018     3.57531    -0.69020
  in kB     -17.63976   -20.38318   -13.25997     3.04757     2.53975    -0.49029
  external pressure =      -17.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      1.55 kB
  Total+kin.     1.159      -1.502       4.998       3.502       2.447      -0.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.03043733 eV

  energy  without entropy=    -1433.98481031  energy(sigma->0) =    -1434.01522832
 
 d Force =-0.1214041E+00[-0.257E+00, 0.139E-01]  d Energy =-0.1215799E+00 0.176E-03
 d Force = 0.8663782E+00[-0.122E+01, 0.295E+01]  d Ewald  = 0.8679330E+00-0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1320


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.030437  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.631750 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5357: real time    0.6884
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4619.39       4597.17

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6317: real time   16.0524


--------------------------------------- Iteration   4343(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1151
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7903: real time    3.7906
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9200: real time    3.9953

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1410431E+00  (-0.7589506E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7771923 magnetization 

  free energy =  -0.143388933724E+04  energy without entropy=  -0.143384442999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4343(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0675
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6210: real time    3.6213
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7523: real time    3.7852

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1123462E-01  (-0.1184859E-01)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7725543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7562
  2.0664  1.9113  1.7119  1.7119  1.2640  1.2640  1.1939  1.1939  1.0338  1.0338
  0.8682  0.8682  0.7162  0.7162  0.5780  0.5780  0.6407  0.6407  0.5046  0.5046
  0.4169  0.4169  0.3077  0.3077  0.2419  0.2760  0.3989  0.3989  0.3635  0.3635
  0.3336  0.4440  0.4203  0.3886  0.3886

  free energy =  -0.143390057186E+04  energy without entropy=  -0.143385550437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4343(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0784
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4618: real time    3.4622
       DOS:  cpu time    0.0022: real time    0.0195
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6040: real time    3.6511

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5264547E-03  (-0.6661518E-03)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7739038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  2.0525  1.9156  1.7562  1.7562  1.2056  1.2056  1.2725  1.2725  1.0909  1.0909
  0.8744  0.8744  0.7190  0.7190  0.5723  0.5723  0.6584  0.6584  0.4111  0.4111
  0.5085  0.5085  0.2984  0.2984  0.2387  0.2739  0.3949  0.3949  0.4556  0.4306
  0.4306  0.3530  0.3530  0.3504  0.3727  0.3727

  free energy =  -0.143390109831E+04  energy without entropy=  -0.143385619427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4343(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0870
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    2.3782: real time    2.3785
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4429: real time    2.4942

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4694914E-04  (-0.7427775E-04)
 number of electron     896.0000123 magnetization 
 augmentation part      199.7739038 magnetization 

  free energy =  -0.143390114526E+04  energy without entropy=  -0.143385618784E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.2009: real time    0.2010
    FORCOR:  cpu time    0.0646: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0426
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17025.09939-17323.26694-17176.11328  -132.11631  -392.79991  -273.04997
  Hartree  2699.60858  2485.92619  2514.68976  -116.41370  -362.55790  -224.18964
  E(xc)   -3992.21564 -3992.99473 -3994.17441    -0.81780     0.55729    -2.14841
  Local    2035.30396  2547.12763  2376.05448   257.83760   762.53644   499.56774
  n-local -2689.77968 -2689.77968 -2689.77968     0.00000     0.00000     0.00000
  augment  1409.02171  1409.02171  1409.02171     0.00000     0.00000     0.00000
  Kinetic 10514.23680 10511.08393 10518.25059    -4.40811    -4.06850    -0.90537
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.55514   -28.51336   -17.68229     4.08168     3.66742    -0.72564
  in kB     -17.44294   -20.25470   -12.56076     2.89945     2.60518    -0.51546
  external pressure =      -16.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.89 kB
  Total+kin.     1.204      -1.396       5.866       3.292       2.690      -0.575


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.90114526 eV

  energy  without entropy=    -1433.85618784  energy(sigma->0) =    -1433.88615945
 
 d Force =-0.1289740E+00[-0.265E+00, 0.675E-02]  d Energy =-0.1292921E+00 0.318E-03
 d Force = 0.6670546E+00[-0.144E+01, 0.277E+01]  d Ewald  = 0.6687183E+00-0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1327


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.901145  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.502458 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5498: real time    0.7453
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4622.91       4594.22

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7066: real time   16.2486


--------------------------------------- Iteration   4344(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.1098
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7954: real time    3.7958
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9281: real time    3.9966

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1480855E+00  (-0.6465166E-02)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7766353 magnetization 

  free energy =  -0.143375301284E+04  energy without entropy=  -0.143370690574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4344(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.1037
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6255: real time    3.6258
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7677: real time    3.8223

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9925312E-02  (-0.1060495E-01)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7759972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7461
  2.0727  1.7931  1.7931  1.7872  1.2854  1.2854  1.2630  1.2630  1.1075  1.1075
  0.8976  0.8976  0.6317  0.6317  0.6756  0.6756  0.6797  0.6797  0.5506  0.5506
  0.4662  0.4662  0.3085  0.3085  0.4072  0.4072  0.2549  0.3450  0.3450  0.2950
  0.4120  0.4120  0.4529  0.3292  0.3292  0.4306  0.3780  0.3780

  free energy =  -0.143376293815E+04  energy without entropy=  -0.143371687197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4344(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0736
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4454: real time    3.4457
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5734: real time    3.6170

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4709682E-03  (-0.6241782E-03)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7773222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7447
  2.0684  1.8629  1.7568  1.7568  1.3398  1.3398  1.2511  1.2511  1.1191  1.1191
  0.8712  0.8712  0.7947  0.7947  0.6231  0.6231  0.6698  0.6698  0.5441  0.5441
  0.4169  0.4169  0.3048  0.3048  0.4920  0.4920  0.2537  0.2779  0.3217  0.3217
  0.3718  0.3718  0.4642  0.4642  0.3386  0.3674  0.3674  0.4118  0.4118

  free energy =  -0.143376340912E+04  energy without entropy=  -0.143371754521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4344(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0845
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2932: real time    2.2935
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3706: real time    2.4026

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4221203E-04  (-0.7294294E-04)
 number of electron     896.0000191 magnetization 
 augmentation part      199.7773222 magnetization 

  free energy =  -0.143376345133E+04  energy without entropy=  -0.143371753855E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17034.56654-17327.36741-17162.93797  -136.20538  -401.31782  -274.58902
  Hartree  2694.74718  2482.22271  2522.50599  -118.93613  -364.80555  -223.35627
  E(xc)   -3992.20031 -3993.14398 -3994.27104    -0.78331     0.57110    -1.91917
  Local    2049.46069  2555.66139  2355.73593   265.35355   772.11804   500.15301
  n-local -2689.98530 -2689.98530 -2689.98530     0.00000     0.00000     0.00000
  augment  1408.93765  1408.93765  1408.93765     0.00000     0.00000     0.00000
  Kinetic 10515.03503 10511.10820 10518.85975    -5.67141    -2.89220    -1.06746
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.20308   -28.19823   -16.78648     3.75732     3.67357    -0.77891
  in kB     -17.19286   -20.03084   -11.92441     2.66904     2.60955    -0.55331
  external pressure =      -16.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.26 kB
  Total+kin.     1.320      -1.208       6.667       3.021       2.886      -0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76345133 eV

  energy  without entropy=    -1433.71753855  energy(sigma->0) =    -1433.74814707
 
 d Force =-0.1372027E+00[-0.273E+00,-0.934E-03]  d Energy =-0.1376939E+00 0.491E-03
 d Force = 0.3904187E+00[-0.174E+01, 0.252E+01]  d Ewald  = 0.3921137E+00-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1237


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.763451  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.364764 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5409: real time    0.6822
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.38 KBytes
  max/ min on nodes  :       4619.25       4594.92

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6138: real time   16.0840


--------------------------------------- Iteration   4345(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0926
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7740: real time    3.7743
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9042: real time    3.9596

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1553383E+00  (-0.5459399E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7832177 magnetization 

  free energy =  -0.143360807087E+04  energy without entropy=  -0.143356047474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4345(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0594: real time    0.1098
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6484: real time    3.6506
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0605
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8523

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8975530E-02  (-0.9570578E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7800832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7374
  2.1638  1.7069  1.7069  1.7487  1.4696  1.4696  1.0207  1.0207  1.0606  1.0606
  0.8349  0.8349  0.5873  0.5873  0.6778  0.6778  0.5491  0.5491  0.2786  0.2786
  0.5329  0.5170  0.5170  0.4546  0.4546  0.2726  0.2726  0.3104  0.3104  0.3437
  0.3437  0.4517  0.3627  0.3627  0.3945  0.3632

  free energy =  -0.143361704640E+04  energy without entropy=  -0.143356936226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4345(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0965
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4885: real time    3.4888
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6187: real time    3.6794

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4355691E-03  (-0.5541296E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7815168 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7373
  2.1644  1.7543  1.6836  1.6836  1.4894  1.4894  1.1166  1.1166  1.0123  1.0123
  0.8803  0.8803  0.5876  0.5876  0.7545  0.6727  0.6727  0.5413  0.5413  0.4517
  0.4517  0.2778  0.2778  0.5011  0.5011  0.2637  0.2637  0.3101  0.3101  0.3565
  0.3565  0.4457  0.3574  0.3574  0.3615  0.4092  0.3880

  free energy =  -0.143361748197E+04  energy without entropy=  -0.143356988803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4345(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0720
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2773: real time    2.2776
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3415: real time    2.3771

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4027093E-04  (-0.6439457E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.7815168 magnetization 

  free energy =  -0.143361752224E+04  energy without entropy=  -0.143356985648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5589: real time    0.5592
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17044.39716-17329.77597-17150.74465  -140.04289  -410.70290  -276.32422
  Hartree  2689.49267  2479.79413  2530.11624  -121.19469  -367.53239  -222.55390
  E(xc)   -3992.20238 -3993.29577 -3994.35786    -0.74220     0.59216    -1.68988
  Local    2064.42422  2561.30211  2336.68524   272.21556   782.96537   500.85224
  n-local -2690.23646 -2690.23646 -2690.23646     0.00000     0.00000     0.00000
  augment  1408.85335  1408.85335  1408.85335     0.00000     0.00000     0.00000
  Kinetic 10515.87354 10511.26039 10519.39075    -6.93599    -1.71519    -1.13503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.82370   -27.72970   -15.92487     3.29979     3.60704    -0.85079
  in kB     -16.92336   -19.69802   -11.31236     2.34403     2.56229    -0.60436
  external pressure =      -15.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.66 kB
  Total+kin.     1.472      -0.920       7.436       2.675       3.040      -0.688


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.61752224 eV

  energy  without entropy=    -1433.56985648  energy(sigma->0) =    -1433.60163365
 
 d Force =-0.1455893E+00[-0.282E+00,-0.892E-02]  d Energy =-0.1459291E+00 0.340E-03
 d Force = 0.4426820E-01[-0.210E+01, 0.219E+01]  d Ewald  = 0.4591359E-01-0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.1077: real time    1.9537


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.617522  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.218835 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5720: real time    1.7695
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.45 KBytes
  max/ min on nodes  :       4615.17       4592.95

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7154: real time   19.0476


--------------------------------------- Iteration   4346(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.1251
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    3.7396: real time    3.7399
       DOS:  cpu time    0.0020: real time    0.0129
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9677

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1619546E+00  (-0.5405566E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7873430 magnetization 

  free energy =  -0.143345552741E+04  energy without entropy=  -0.143340638960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4346(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.1438
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6896: real time    3.6900
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8335: real time    3.9288

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8664479E-02  (-0.9307926E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7861251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7397
  2.1644  1.8208  1.8208  1.7540  1.7540  1.3101  1.1233  1.1233  1.0347  1.0347
  0.9629  0.6272  0.6272  0.7707  0.7707  0.7045  0.7045  0.5601  0.5601  0.6388
  0.6388  0.4700  0.4700  0.2664  0.2664  0.2224  0.2370  0.4370  0.4370  0.3458
  0.3458  0.3033  0.3033  0.4437  0.3426  0.3426  0.3966  0.3556  0.3556

  free energy =  -0.143346419189E+04  energy without entropy=  -0.143341524912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4346(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1274
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3485: real time    3.3488
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4774: real time    3.5708

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3953331E-03  (-0.5120067E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7870548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7119
  1.8946  1.8551  1.8551  1.6604  1.0504  1.0504  1.1146  1.0184  1.0184  1.0131
  0.6356  0.6356  0.7293  0.7293  0.7712  0.6916  0.6916  0.1522  0.5125  0.5125
  0.3029  0.3029  0.2274  0.3977  0.3977  0.3903  0.3903  0.4300  0.4300  0.2811
  0.3022  0.3835  0.3835  0.3346  0.3716

  free energy =  -0.143346458722E+04  energy without entropy=  -0.143341557062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4346(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0764
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.2486: real time    2.2488
       DOS:  cpu time    0.0018: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3111: real time    2.3526

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4364995E-04  (-0.5820820E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7870548 magnetization 

  free energy =  -0.143346463087E+04  energy without entropy=  -0.143341573150E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.57205-17330.35275-17139.63329  -143.58341  -420.81427  -278.14486
  Hartree  2683.57565  2478.57491  2537.56923  -123.11935  -370.37621  -221.78436
  E(xc)   -3992.21983 -3993.44896 -3994.43349    -0.68843     0.62270    -1.45471
  Local    2080.47734  2563.94776  2318.89104   278.33079   794.57651   501.62713
  n-local -2690.51328 -2690.51328 -2690.51328     0.00000     0.00000     0.00000
  augment  1408.77334  1408.77334  1408.77334     0.00000     0.00000     0.00000
  Kinetic 10516.72186 10511.51951 10519.89330    -8.20186    -0.59120    -1.12154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.38846   -27.13095   -15.08463     2.73774     3.41753    -0.87834
  in kB     -16.61418   -19.27269   -10.71549     1.94478     2.42767    -0.62394
  external pressure =      -15.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.10 kB
  Total+kin.     1.680      -0.544       8.177       2.273       3.112      -0.721


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.46463087 eV

  energy  without entropy=    -1433.41573150  energy(sigma->0) =    -1433.44833108
 
 d Force =-0.1528384E+00[-0.289E+00,-0.164E-01]  d Energy =-0.1528914E+00 0.530E-04
 d Force =-0.3610724E+00[-0.253E+01, 0.181E+01]  d Ewald  =-0.3595420E+00-0.153E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1812


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.464631  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.065943 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5506: real time    0.9799
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36840.94 KBytes
  max/ min on nodes  :       4619.11       4591.83

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4857: real time   16.4208


--------------------------------------- Iteration   4347(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0795
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7342: real time    3.7345
       DOS:  cpu time    0.0020: real time    0.0073
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    3.8647: real time    3.9120

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1671196E+00  (-0.5956157E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7954476 magnetization 

  free energy =  -0.143329746767E+04  energy without entropy=  -0.143324897210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4347(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.1013
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6367: real time    3.6371
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.8351

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8973705E-02  (-0.9562820E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7916321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7190
  1.9043  1.8697  1.8697  1.6653  1.1813  1.1275  1.1275  1.0464  1.0464  0.8339
  0.8339  0.6811  0.6811  0.8034  0.8034  0.7629  0.7629  0.5484  0.5484  0.4865
  0.4865  0.2060  0.2060  0.5147  0.3335  0.3335  0.3554  0.3554  0.2704  0.2704
  0.4307  0.3902  0.3902  0.3385  0.3773  0.3773  0.3837

  free energy =  -0.143330644137E+04  energy without entropy=  -0.143325797354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4347(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0829
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4503: real time    3.4506
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5793: real time    3.6280

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4264620E-03  (-0.5410129E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7925027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7158
  1.9434  1.8628  1.8628  1.6675  1.1328  1.1328  1.0984  1.0367  1.0367  0.9319
  0.9319  0.7222  0.7222  0.7995  0.7995  0.7365  0.7365  0.5446  0.5446  0.5005
  0.5005  0.2035  0.2035  0.4914  0.4914  0.3437  0.3437  0.3197  0.3197  0.4137
  0.3985  0.3985  0.3739  0.3739  0.3547  0.3204  0.3204  0.2845

  free energy =  -0.143330686784E+04  energy without entropy=  -0.143325844624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4347(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.1030
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2221: real time    2.2224
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2842: real time    2.3574

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3031005E-04  (-0.5797855E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7925027 magnetization 

  free energy =  -0.143330689815E+04  energy without entropy=  -0.143325850899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5665: real time    0.5668
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0034
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.10006-17328.97088-17129.67608  -146.80117  -431.49163  -279.94093
  Hartree  2677.01573  2478.71774  2544.72434  -124.76628  -373.51322  -220.82448
  E(xc)   -3992.25584 -3993.60125 -3994.50362    -0.63334     0.66438    -1.22529
  Local    2097.55905  2563.30264  2302.56849   283.65960   807.06074   502.07880
  n-local -2690.78141 -2690.78141 -2690.78141     0.00000     0.00000     0.00000
  augment  1408.69425  1408.69425  1408.69425     0.00000     0.00000     0.00000
  Kinetic 10517.54090 10511.82502 10520.35555    -9.42214     0.45212    -1.00818
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.95886   -26.44536   -14.24996     2.03667     3.17237    -0.92008
  in kB     -16.30901   -18.78568   -10.12257     1.44677     2.25352    -0.65358
  external pressure =      -15.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.56 kB
  Total+kin.     1.901      -0.105       8.898       1.792       3.146      -0.766


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.30689815 eV

  energy  without entropy=    -1433.25850899  energy(sigma->0) =    -1433.29076843
 
 d Force =-0.1576773E+00[-0.294E+00,-0.216E-01]  d Energy =-0.1577327E+00 0.554E-04
 d Force =-0.8125753E+00[-0.299E+01, 0.137E+01]  d Ewald  =-0.8112097E+00-0.137E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1627


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.306898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.908211 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5298: real time    0.7614
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4619.39       4593.94

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4604: real time   16.1003


--------------------------------------- Iteration   4348(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.1078
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7420: real time    3.7423
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8694: real time    3.9397

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1697480E+00  (-0.6622004E-02)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7998585 magnetization 

  free energy =  -0.143313711987E+04  energy without entropy=  -0.143309183051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4348(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0904
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6232: real time    3.6235
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7667: real time    3.8109

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9507584E-02  (-0.1009325E-01)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7997114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7127
  1.8749  1.8749  1.7285  1.7285  1.2569  1.1510  0.9468  0.9468  0.9803  0.9803
  0.7930  0.7930  0.7657  0.4825  0.4825  0.6032  0.6032  0.6039  0.5418  0.5418
  0.5202  0.2008  0.3552  0.3552  0.2397  0.2992  0.2992  0.4143  0.4143  0.3242
  0.3242  0.3545  0.3545  0.4202  0.3889

  free energy =  -0.143314662745E+04  energy without entropy=  -0.143310147661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4348(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0888
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4282: real time    3.4285
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5688: real time    3.6114

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4710474E-03  (-0.5751060E-03)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7985442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7177
  1.8407  1.8407  1.8047  1.8047  1.2596  1.2596  1.0657  1.0657  0.8761  0.8761
  0.7484  0.7484  0.7690  0.6908  0.6908  0.4859  0.4859  0.5689  0.5689  0.5767
  0.5428  0.5428  0.2041  0.3047  0.3047  0.3620  0.3620  0.2338  0.3876  0.3876
  0.3616  0.3616  0.3237  0.3434  0.3990  0.3880

  free energy =  -0.143314709850E+04  energy without entropy=  -0.143310189147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4348(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0804
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3173: real time    2.3175
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3921: real time    2.4255

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3892955E-04  (-0.7070874E-04)
 number of electron     895.9999754 magnetization 
 augmentation part      199.7985442 magnetization 

  free energy =  -0.143314713743E+04  energy without entropy=  -0.143310195943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.01503-17325.52546-17120.91374  -149.69036  -442.55993  -281.60723
  Hartree  2670.12462  2479.88014  2551.51167  -126.06443  -376.87616  -219.68666
  E(xc)   -3992.31657 -3993.74784 -3994.57022    -0.58259     0.71592    -1.00232
  Local    2115.35045  2559.60094  2287.75206   288.11441   820.19562   502.12345
  n-local -2691.03953 -2691.03953 -2691.03953     0.00000     0.00000     0.00000
  augment  1408.61381  1408.61381  1408.61381     0.00000     0.00000     0.00000
  Kinetic 10518.35459 10512.11267 10520.79269   -10.57896     1.39199    -0.79917
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.55915   -25.73675   -13.48475     1.19807     2.86743    -0.97194
  in kB     -16.02507   -18.28231    -9.57900     0.85106     2.03690    -0.69042
  external pressure =      -14.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.01 kB
  Total+kin.     2.115       0.357       9.551       1.231       3.135      -0.821


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.14713743 eV

  energy  without entropy=    -1433.10195943  energy(sigma->0) =    -1433.13207809
 
 d Force =-0.1597593E+00[-0.296E+00,-0.238E-01]  d Energy =-0.1597607E+00 0.138E-05
 d Force =-0.1293579E+01[-0.348E+01, 0.897E+00]  d Ewald  =-0.1292451E+01-0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1531


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.147137  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.748450 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5468: real time    0.9323
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4622.06       4590.42

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5823: real time   16.3184


--------------------------------------- Iteration   4349(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0881
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7833: real time    3.7837
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0601
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9128: real time    3.9618

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1687618E+00  (-0.7277768E-02)
 number of electron     895.9999617 magnetization 
 augmentation part      199.8042303 magnetization 

  free energy =  -0.143297833671E+04  energy without entropy=  -0.143293951771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4349(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1142: real time    0.3819
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6040: real time    3.6044
       DOS:  cpu time    0.0019: real time    0.0041
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8123: real time    4.0830

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9643928E-02  (-0.1022763E-01)
 number of electron     895.9999616 magnetization 
 augmentation part      199.8048942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7310
  1.9413  1.9038  1.9038  1.6867  1.4230  1.4230  1.1320  1.1320  0.8643  0.8643
  0.7791  0.7791  0.8085  0.8085  0.7891  0.4671  0.4671  0.6037  0.6037  0.5682
  0.4899  0.4899  0.5261  0.5261  0.2089  0.2457  0.2960  0.2960  0.3561  0.3561
  0.3895  0.3895  0.3205  0.4242  0.3863  0.3863  0.3716  0.3716

  free energy =  -0.143298798064E+04  energy without entropy=  -0.143294918672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4349(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0905
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5615: real time    3.5626
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6881: real time    3.7482

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4959443E-03  (-0.5985014E-03)
 number of electron     895.9999616 magnetization 
 augmentation part      199.8044572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7290
  1.9519  1.9140  1.9140  1.7185  1.3939  1.3939  1.1236  1.1236  0.8834  0.8834
  0.8190  0.8190  0.8955  0.8955  0.7900  0.4974  0.4974  0.6222  0.6222  0.5817
  0.5817  0.1972  0.2141  0.4631  0.4631  0.3989  0.3989  0.2784  0.3572  0.3572
  0.3283  0.3283  0.4657  0.3898  0.3898  0.3370  0.3892  0.3892  0.3654

  free energy =  -0.143298847659E+04  energy without entropy=  -0.143294976246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4349(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1059
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2600: real time    2.2602
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3249: real time    2.3930

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4341580E-04  (-0.6800299E-04)
 number of electron     895.9999616 magnetization 
 augmentation part      199.8044572 magnetization 

  free energy =  -0.143298852000E+04  energy without entropy=  -0.143294979502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5610: real time    0.5613
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.37166-17319.94054-17113.35605  -152.26178  -453.83406  -283.04682
  Hartree  2662.35516  2482.74565  2558.01520  -127.36947  -380.29808  -218.61996
  E(xc)   -3992.39790 -3993.88723 -3994.63158    -0.53902     0.77346    -0.78699
  Local    2134.49494  2552.08011  2274.37811   292.08185   833.60514   501.93879
  n-local -2691.27561 -2691.27561 -2691.27561     0.00000     0.00000     0.00000
  augment  1408.53271  1408.53271  1408.53271     0.00000     0.00000     0.00000
  Kinetic 10519.15270 10512.36044 10521.20602   -11.65107     2.22113    -0.50548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.14114   -25.01594   -12.76267     0.26051     2.46759    -1.02046
  in kB     -15.72814   -17.77028    -9.06607     0.18506     1.75287    -0.72489
  external pressure =      -14.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.45 kB
  Total+kin.     2.355       0.841      10.149       0.616       3.048      -0.878


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.98852000 eV

  energy  without entropy=    -1432.94979502  energy(sigma->0) =    -1432.97561167
 
 d Force =-0.1585839E+00[-0.294E+00,-0.230E-01]  d Energy =-0.1586174E+00 0.335E-04
 d Force =-0.1786732E+01[-0.398E+01, 0.409E+00]  d Ewald  =-0.1785863E+01-0.869E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1300


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.988520  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.589833 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5489: real time    4.3393
    FEWALD:  cpu time    0.0083: real time    0.0089

 real space projection operators:
  total allocation   :      36848.39 KBytes
  max/ min on nodes  :       4624.17       4586.48

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.7113: real time   20.1051


--------------------------------------- Iteration   4350(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0820
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7984: real time    3.7988
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9294: real time    3.9713

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1634668E+00  (-0.7605224E-02)
 number of electron     895.9999545 magnetization 
 augmentation part      199.8117454 magnetization 

  free energy =  -0.143282500977E+04  energy without entropy=  -0.143279520371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4350(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.1025
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6615: real time    3.6618
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8579

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9455981E-02  (-0.1007178E-01)
 number of electron     895.9999545 magnetization 
 augmentation part      199.8123953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7267
  2.0593  1.7652  1.7652  1.6372  1.6372  1.2028  1.2028  0.9417  0.9417  0.8757
  0.8757  0.8006  0.8006  0.6957  0.6957  0.5717  0.5717  0.4899  0.4899  0.1863
  0.2480  0.2480  0.3925  0.3925  0.3633  0.3633  0.4440  0.4440  0.4789  0.2957
  0.3126  0.3858  0.3858  0.3923  0.3923  0.4157

  free energy =  -0.143283446575E+04  energy without entropy=  -0.143280532611E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4350(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.1134
    SETDIJ:  cpu time    0.0256: real time    0.0265
     EDDAV:  cpu time    3.4618: real time    3.4621
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0600
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6145: real time    3.6714

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4392370E-03  (-0.6156975E-03)
 number of electron     895.9999545 magnetization 
 augmentation part      199.8118788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7274
  2.0756  1.7864  1.7864  1.7225  1.7225  1.1961  1.1961  0.9385  0.9385  0.8791
  0.8791  0.7210  0.7210  0.7987  0.7987  0.6079  0.6079  0.4827  0.4827  0.3830
  0.3830  0.2098  0.2322  0.2322  0.4431  0.4431  0.3812  0.3812  0.2968  0.3175
  0.3112  0.4639  0.4639  0.4524  0.3635  0.4076  0.4076

  free energy =  -0.143283490499E+04  energy without entropy=  -0.143280564843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4350(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.1026
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3374: real time    2.3376
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4026: real time    2.4683

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3717430E-04  (-0.7556029E-04)
 number of electron     895.9999545 magnetization 
 augmentation part      199.8118788 magnetization 

  free energy =  -0.143283494216E+04  energy without entropy=  -0.143280573847E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5628: real time    0.5630
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17099.23829-17312.17359-17106.98112  -154.54388  -465.12281  -284.17407
  Hartree  2653.83368  2486.92135  2564.11870  -128.42362  -383.61155  -217.26018
  E(xc)   -3992.49848 -3994.01226 -3994.67970    -0.50531     0.83202    -0.57842
  Local    2154.87114  2541.02477  2262.47338   295.31447   846.94569   501.08696
  n-local -2691.47534 -2691.47534 -2691.47534     0.00000     0.00000     0.00000
  augment  1408.45850  1408.45850  1408.45850     0.00000     0.00000     0.00000
  Kinetic 10519.97781 10512.51445 10521.59814   -12.62188     2.94324    -0.14175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.70247   -24.37361   -12.11893    -0.78022     1.98658    -1.06746
  in kB     -15.41653   -17.31399    -8.60878    -0.55423     1.41119    -0.75828
  external pressure =      -13.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      4.86 kB
  Total+kin.     2.621       1.286      10.666      -0.056       2.891      -0.937


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.83494216 eV

  energy  without entropy=    -1432.80573847  energy(sigma->0) =    -1432.82520760
 
 d Force =-0.1534814E+00[-0.289E+00,-0.182E-01]  d Energy =-0.1535778E+00 0.964E-04
 d Force =-0.2275722E+01[-0.447E+01,-0.799E-01]  d Ewald  =-0.2275151E+01-0.571E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1559


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.834942  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.436255 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5543: real time    2.9358
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4629.38       4585.08

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7164: real time   18.5154


--------------------------------------- Iteration   4351(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0725
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7610: real time    3.7613
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0609
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8928: real time    3.9254

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1540760E+00  (-0.7889362E-02)
 number of electron     895.9999585 magnetization 
 augmentation part      199.8203017 magnetization 

  free energy =  -0.143268082895E+04  energy without entropy=  -0.143266397414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4351(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0964
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6372: real time    3.6375
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7659: real time    3.8286

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9801110E-02  (-0.1056615E-01)
 number of electron     895.9999585 magnetization 
 augmentation part      199.8184654 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7347
  2.0947  1.8212  1.8212  1.7039  1.7039  1.2759  1.2759  0.9641  0.9641  0.9125
  0.9125  0.8714  0.8714  0.6971  0.6971  0.7583  0.7583  0.6540  0.1712  0.4432
  0.4432  0.4806  0.4806  0.3655  0.3655  0.2394  0.2394  0.3906  0.3906  0.3084
  0.3084  0.3240  0.4124  0.4124  0.4539  0.4539  0.3803  0.4169  0.4169

  free energy =  -0.143269063006E+04  energy without entropy=  -0.143267348907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4351(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0863
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4721: real time    3.4725
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6171: real time    3.6529

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4643985E-03  (-0.6403847E-03)
 number of electron     895.9999585 magnetization 
 augmentation part      199.8164191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7360
  2.0854  1.8470  1.8470  1.8000  1.8000  1.2623  0.9617  0.9617  0.9599  0.9599
  0.8699  0.6639  0.6639  0.7176  0.7176  0.4766  0.4766  0.1719  0.5364  0.5364
  0.2299  0.2485  0.2869  0.2869  0.4957  0.4786  0.3584  0.3584  0.3970  0.3970
  0.4160  0.3848  0.3848  0.3613  0.3613

  free energy =  -0.143269109446E+04  energy without entropy=  -0.143267379121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4351(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0724
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3448: real time    2.3450
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4179: real time    2.4450

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3771922E-04  (-0.8208790E-04)
 number of electron     895.9999585 magnetization 
 augmentation part      199.8164191 magnetization 

  free energy =  -0.143269113218E+04  energy without entropy=  -0.143267379346E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0397: real time    0.0399
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.69276-17302.21913-17101.74011  -156.58138  -476.23321  -284.91582
  Hartree  2644.55058  2492.70788  2570.32656  -129.18207  -386.81993  -215.75566
  E(xc)   -3992.62725 -3994.12176 -3994.72085    -0.48649     0.88956    -0.38625
  Local    2176.64414  2526.24165  2251.59695   297.75526   860.08981   499.61934
  n-local -2691.59583 -2691.59583 -2691.59583     0.00000     0.00000     0.00000
  augment  1408.36076  1408.36076  1408.36076     0.00000     0.00000     0.00000
  Kinetic 10520.81238 10512.48437 10521.86174   -13.45155     3.55599     0.28153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.17945   -23.77353   -11.54226    -1.94623     1.48222    -1.15686
  in kB     -15.04500   -16.88772    -8.19914    -1.38252     1.05291    -0.82178
  external pressure =      -13.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.26 kB
  Total+kin.     2.955       1.725      11.106      -0.802       2.700      -1.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.69113218 eV

  energy  without entropy=    -1432.67379346  energy(sigma->0) =    -1432.68535261
 
 d Force =-0.1436420E+00[-0.278E+00,-0.921E-02]  d Energy =-0.1438100E+00 0.168E-03
 d Force =-0.2741421E+01[-0.493E+01,-0.551E+00]  d Ewald  =-0.2741160E+01-0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1646


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0076

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.691132  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.292445 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5240: real time    0.9083
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4630.78       4586.77

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6203: real time   18.1242


--------------------------------------- Iteration   4352(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0880
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7627: real time    3.7630
       DOS:  cpu time    0.0020: real time    0.7224
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8913: real time    4.6608

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1365778E+00  (-0.5385857E-02)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8182385 magnetization 

  free energy =  -0.143255451662E+04  energy without entropy=  -0.143254968916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4352(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0756
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6231: real time    3.6235
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7521: real time    3.7928

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7291482E-02  (-0.8202330E-02)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8217990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7389
  2.1029  1.9087  1.8121  1.8121  1.5475  1.4025  1.0933  1.0933  0.9525  0.9525
  0.7418  0.7418  0.8005  0.8005  0.7994  0.5689  0.5689  0.6065  0.4818  0.4818
  0.1961  0.1961  0.5435  0.2514  0.2952  0.2952  0.3942  0.3942  0.3826  0.3826
  0.3368  0.3661  0.3661  0.4544  0.4159  0.4159  0.3827

  free energy =  -0.143256180810E+04  energy without entropy=  -0.143255748383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4352(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0835
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4750: real time    3.4753
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6207: real time    3.6525

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3678126E-03  (-0.5210480E-03)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8210624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7406
  2.0223  1.8872  1.8038  1.8038  1.6544  1.4812  1.1352  1.1352  0.9502  0.9502
  0.8923  0.8923  0.7244  0.7244  0.7687  0.7687  0.5831  0.5831  0.4936  0.4936
  0.1891  0.1891  0.4287  0.4287  0.3354  0.3354  0.3989  0.3989  0.4525  0.4525
  0.4164  0.4164  0.2468  0.2991  0.2991  0.3319  0.3778  0.3992

  free energy =  -0.143256217592E+04  energy without entropy=  -0.143255805534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4352(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0334: real time    0.0833
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2321: real time    2.2324
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2936: real time    2.3441

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1297242E-04  (-0.6288391E-04)
 number of electron     895.9999730 magnetization 
 augmentation part      199.8210624 magnetization 

  free energy =  -0.143256218889E+04  energy without entropy=  -0.143255795700E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5543: real time    0.5546
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17124.82059-17290.11391-17097.55222  -158.43171  -486.97562  -285.21269
  Hartree  2634.26178  2499.77055  2576.36458  -129.85330  -389.79618  -213.92531
  E(xc)   -3992.76365 -3994.20468 -3994.74316    -0.47855     0.93960    -0.20500
  Local    2200.08888  2508.00586  2241.79979   299.78065   872.65849   497.35265
  n-local -2691.70127 -2691.70127 -2691.70127     0.00000     0.00000     0.00000
  augment  1408.28864  1408.28864  1408.28864     0.00000     0.00000     0.00000
  Kinetic 10521.66911 10512.29013 10522.08806   -14.17641     4.07543     0.75074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.60858   -23.29618   -11.08706    -3.15932     0.90173    -1.23961
  in kB     -14.63947   -16.54863    -7.87579    -2.24425     0.64055    -0.88057
  external pressure =      -13.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.62 kB
  Total+kin.     3.331       2.104      11.429      -1.569       2.434      -1.122


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56218889 eV

  energy  without entropy=    -1432.55795700  energy(sigma->0) =    -1432.56077826
 
 d Force =-0.1284861E+00[-0.262E+00, 0.525E-02]  d Energy =-0.1289433E+00 0.457E-03
 d Force =-0.3165447E+01[-0.535E+01,-0.985E+00]  d Ewald  =-0.3165514E+01 0.673E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1242


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.562189  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.163501 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5227: real time    0.6371
    FEWALD:  cpu time    0.0078: real time    0.0092

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4627.83       4584.38

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4802: real time   16.5998


--------------------------------------- Iteration   4353(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0805
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8042: real time    3.8045
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9302: real time    3.9742

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1165519E+00  (-0.5144785E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.8280717 magnetization 

  free energy =  -0.143244562406E+04  energy without entropy=  -0.143245444597E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4353(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0765
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6809: real time    3.6812
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8556

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7571998E-02  (-0.8221560E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.8264446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7561
  2.0534  1.9731  1.8460  1.8460  1.5675  1.5675  1.1596  1.1596  0.8992  0.8992
  0.7832  0.7832  0.7903  0.7177  0.1155  0.6401  0.6401  0.4555  0.4555  0.4950
  0.4950  0.2379  0.2379  0.4412  0.4412  0.3351  0.3351  0.4146  0.4146  0.4402
  0.4253  0.3740  0.3740  0.3103  0.3394

  free energy =  -0.143245319605E+04  energy without entropy=  -0.143246240944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4353(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0586: real time    0.1330
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.4498: real time    3.4502
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6015: real time    3.6738

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3616436E-03  (-0.5187848E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.8271393 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.0840  1.9673  1.8283  1.8283  1.6350  1.6350  1.1730  1.1730  0.9056  0.9056
  0.8373  0.8373  0.8628  0.7202  0.0958  0.5928  0.5928  0.5414  0.5414  0.4551
  0.4551  0.4507  0.4507  0.2388  0.2388  0.3511  0.3511  0.3486  0.3486  0.4396
  0.4396  0.4393  0.4254  0.3155  0.3402  0.3907

  free energy =  -0.143245355770E+04  energy without entropy=  -0.143246241994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4353(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0671
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    2.2214: real time    2.2216
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2939: real time    2.3153

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1869853E-04  (-0.6109877E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.8271393 magnetization 

  free energy =  -0.143245357639E+04  energy without entropy=  -0.143246266124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1931: real time    0.1931
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.70513-17275.93772-17094.31060  -160.16366  -497.16897  -285.01875
  Hartree  2623.26955  2508.43238  2581.70346  -130.62254  -392.45099  -211.90324
  E(xc)   -3992.91042 -3994.25843 -3994.74459    -0.48475     0.98145    -0.03560
  Local    2224.92396  2486.02598  2233.52485   301.66068   884.45152   494.38473
  n-local -2691.76835 -2691.76835 -2691.76835     0.00000     0.00000     0.00000
  augment  1408.23669  1408.23669  1408.23669     0.00000     0.00000     0.00000
  Kinetic 10522.56241 10511.93080 10522.25742   -14.76213     4.47385     1.21561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.02276   -22.97012   -10.73259    -4.37241     0.28685    -1.35725
  in kB     -14.22333   -16.31702    -7.62398    -3.10598     0.20377    -0.96413
  external pressure =      -12.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      5.93 kB
  Total+kin.     3.723       2.407      11.647      -2.325       2.120      -1.241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.45357639 eV

  energy  without entropy=    -1432.46266124  energy(sigma->0) =    -1432.45660468
 
 d Force =-0.1082720E+00[-0.242E+00, 0.250E-01]  d Energy =-0.1086125E+00 0.340E-03
 d Force =-0.3532317E+01[-0.570E+01,-0.137E+01]  d Ewald  =-0.3532732E+01 0.415E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1420


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.453576  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.054889 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5331: real time    0.6533
    FEWALD:  cpu time    0.0086: real time    0.0159

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4629.09       4587.75

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5958: real time   16.0114


--------------------------------------- Iteration   4354(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0745
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7291: real time    3.7295
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8555: real time    3.8937

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9132987E-01  (-0.5545007E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8330873 magnetization 

  free energy =  -0.143236222783E+04  energy without entropy=  -0.143238307479E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4354(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0835
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6249: real time    3.6252
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time    3.7546: real time    3.8058

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7799413E-02  (-0.8522971E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8311005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  2.0700  1.9555  1.8326  1.8326  1.5755  1.5755  1.2668  1.2668  0.9669  0.9669
  0.8718  0.8718  0.9331  0.7262  0.6513  0.6513  0.1129  0.6146  0.5457  0.5457
  0.4592  0.4592  0.2360  0.2360  0.3728  0.3728  0.3319  0.3319  0.4360  0.4360
  0.4190  0.4190  0.4324  0.4324  0.3139  0.3508  0.3508  0.3411

  free energy =  -0.143237002724E+04  energy without entropy=  -0.143239129876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4354(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0929
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4249: real time    3.4257
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5536: real time    3.6151

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3701877E-03  (-0.5135059E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8304631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7534
  2.1133  1.9949  1.8112  1.8112  1.6285  1.6285  1.2345  1.2345  1.0891  0.9495
  0.9495  0.8740  0.8740  0.7033  0.7033  0.7305  0.1127  0.6117  0.6117  0.4833
  0.4833  0.4616  0.4616  0.4595  0.4595  0.3344  0.3344  0.2313  0.2492  0.3553
  0.3553  0.4094  0.4094  0.3210  0.3210  0.3444  0.4070  0.4070  0.4289

  free energy =  -0.143237039743E+04  energy without entropy=  -0.143239110668E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4354(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0567: real time    0.1015
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2235: real time    2.2237
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3072: real time    2.3528

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2635890E-04  (-0.6106180E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      199.8304631 magnetization 

  free energy =  -0.143237042379E+04  energy without entropy=  -0.143239124814E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0632: real time    0.0632
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.42522-17259.81301-17091.88508  -161.85849  -506.64425  -284.30216
  Hartree  2611.38262  2518.21160  2587.54490  -131.43571  -394.90840  -209.75782
  E(xc)   -3993.06444 -3994.28445 -3994.72080    -0.49693     1.00915     0.12172
  Local    2251.51267  2461.01155  2225.49128   303.45675   895.42531   490.75969
  n-local -2691.76079 -2691.76079 -2691.76079     0.00000     0.00000     0.00000
  augment  1408.19803  1408.19803  1408.19803     0.00000     0.00000     0.00000
  Kinetic 10523.41801 10511.36341 10522.29139   -15.24949     4.78245     1.64941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.37060   -22.70513   -10.47254    -5.58388    -0.33574    -1.52916
  in kB     -13.76006   -16.12877    -7.43926    -3.96655    -0.23850    -1.08625
  external pressure =      -12.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.21 kB
  Total+kin.     4.166       2.700      11.764      -3.071       1.772      -1.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.37042379 eV

  energy  without entropy=    -1432.39124814  energy(sigma->0) =    -1432.37736524
 
 d Force =-0.8286798E-01[-0.215E+00, 0.495E-01]  d Energy =-0.8315261E-01 0.285E-03
 d Force =-0.3829300E+01[-0.598E+01,-0.168E+01]  d Ewald  =-0.3830010E+01 0.711E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.370424  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.971736 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5308: real time    0.6563
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4628.67       4587.61

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4127: real time   15.8526


--------------------------------------- Iteration   4355(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0911
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8485: real time    3.8489
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9742: real time    4.0301

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.6102392E-01  (-0.5465244E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8349528 magnetization 

  free energy =  -0.143230937351E+04  energy without entropy=  -0.143233858889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4355(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0957
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6327: real time    3.6332
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7594: real time    3.8237

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8275577E-02  (-0.8997039E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8338144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0362  2.0362  1.9104  1.9104  1.7402  1.7402  1.3236  1.3236  0.8653  0.8653
  0.9145  0.8966  0.8966  0.7013  0.5936  0.5936  0.1740  0.5019  0.5019  0.3378
  0.3378  0.5505  0.2467  0.2855  0.2855  0.3310  0.3310  0.3267  0.4049  0.4049
  0.4308  0.4308  0.4780  0.4602  0.4388  0.3818

  free energy =  -0.143231764909E+04  energy without entropy=  -0.143234753009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4355(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0653: real time    0.0886
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5001: real time    3.5004
       DOS:  cpu time    0.0018: real time    0.0037
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6582: real time    3.6842

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3748957E-03  (-0.5867559E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8337874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.0812  1.9955  1.9955  1.9521  1.7267  1.7267  1.3517  1.3517  0.9023  0.9023
  0.9171  0.9171  0.8243  0.8243  0.5940  0.5940  0.1995  0.1995  0.5828  0.5090
  0.5090  0.3718  0.3718  0.4063  0.4063  0.2475  0.2731  0.3340  0.3340  0.3339
  0.4691  0.4455  0.4455  0.4149  0.4149  0.4325  0.3802

  free energy =  -0.143231802398E+04  energy without entropy=  -0.143234766261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4355(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0715
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3364: real time    2.3366
       DOS:  cpu time    0.0018: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3980: real time    2.4375

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2578993E-04  (-0.7132948E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8337874 magnetization 

  free energy =  -0.143231804977E+04  energy without entropy=  -0.143234779398E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0658: real time    0.0658
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17169.05060-17241.90690-17090.12017  -163.60599  -515.24761  -283.04324
  Hartree  2598.64730  2529.10260  2592.94272  -132.28591  -396.82691  -207.51711
  E(xc)   -3993.21137 -3994.27837 -3994.66418    -0.51646     1.02003     0.27008
  Local    2279.79022  2433.00771  2218.39442   305.28907   905.07621   486.54770
  n-local -2691.67064 -2691.67064 -2691.67064     0.00000     0.00000     0.00000
  augment  1408.18215  1408.18215  1408.18215     0.00000     0.00000     0.00000
  Kinetic 10524.22266 10510.64695 10522.22033   -15.63968     5.00157     1.99837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.72175   -22.54798   -10.34685    -6.75897    -0.97672    -1.74420
  in kB     -13.29915   -16.01714    -7.34997    -4.80129    -0.69382    -1.23901
  external pressure =      -12.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      6.44 kB
  Total+kin.     4.611       2.950      11.751      -3.787       1.381      -1.587


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.31804977 eV

  energy  without entropy=    -1432.34779398  energy(sigma->0) =    -1432.32796451
 
 d Force =-0.5240885E-01[-0.184E+00, 0.794E-01]  d Energy =-0.5237401E-01-0.348E-04
 d Force =-0.4044946E+01[-0.617E+01,-0.192E+01]  d Ewald  =-0.4045920E+01 0.974E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1304


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.318050  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.919362 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5306: real time    0.6578
    FEWALD:  cpu time    0.0087: real time    0.0099

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4626.42       4585.08

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.7373: real time   16.1828


--------------------------------------- Iteration   4356(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0866
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.7786: real time    3.7815
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    3.9591

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2540535E-01  (-0.4730505E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8398163 magnetization 

  free energy =  -0.143229261863E+04  energy without entropy=  -0.143232786370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4356(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0728
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    3.6531: real time    3.6534
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7846: real time    3.8219

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7840552E-02  (-0.8592469E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8366828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.0925  1.9806  1.9806  1.9269  1.7337  1.7337  1.3623  1.3623  1.0353  0.9446
  0.9446  0.8462  0.8462  0.8270  0.8270  0.1905  0.1905  0.5526  0.5526  0.4947
  0.4947  0.5680  0.5680  0.3847  0.3847  0.2437  0.5197  0.3063  0.3063  0.3180
  0.4549  0.4410  0.4410  0.3613  0.3613  0.4014  0.4014  0.3902  0.4044

  free energy =  -0.143230045918E+04  energy without entropy=  -0.143233550500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4356(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0916
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5119: real time    3.5122
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6423: real time    3.6985

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3565409E-03  (-0.5590852E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8382903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.1854  2.1237  1.9406  1.6711  1.6711  1.3098  1.3098  1.0602  1.0602  0.9042
  0.9042  0.8808  0.7778  0.7778  0.6111  0.6111  0.2017  0.2017  0.5027  0.5027
  0.3884  0.3884  0.3300  0.3300  0.2720  0.5060  0.3235  0.3235  0.4559  0.4559
  0.4282  0.4171  0.4171  0.3708  0.3708

  free energy =  -0.143230081573E+04  energy without entropy=  -0.143233573917E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4356(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0843
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2513: real time    2.2515
       DOS:  cpu time    0.0020: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3256: real time    2.3643

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1625669E-04  (-0.6870529E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8382903 magnetization 

  free energy =  -0.143230083198E+04  energy without entropy=  -0.143233579067E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.63326-17222.42910-17088.84054  -165.50055  -522.84427  -281.23585
  Hartree  2584.99762  2541.01368  2598.61940  -133.40547  -398.56528  -204.79569
  E(xc)   -3993.34056 -3994.24060 -3994.56583    -0.53977     1.01072     0.41075
  Local    2309.92617  2402.30944  2211.35165   307.54489   913.65297   481.38467
  n-local -2691.55434 -2691.55434 -2691.55434     0.00000     0.00000     0.00000
  augment  1408.19520  1408.19520  1408.19520     0.00000     0.00000     0.00000
  Kinetic 10524.92902 10509.84573 10522.04084   -15.93278     5.13139     2.26468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.11163   -22.49146   -10.38509    -7.83368    -1.61447    -1.97143
  in kB     -12.86575   -15.97699    -7.37713    -5.56472    -1.14685    -1.40042
  external pressure =      -12.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      6.59 kB
  Total+kin.     5.030       3.162      11.590      -4.429       0.962      -1.780


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.30083198 eV

  energy  without entropy=    -1432.33579067  energy(sigma->0) =    -1432.31248488
 
 d Force =-0.1741382E-01[-0.149E+00, 0.114E+00]  d Energy =-0.1721779E-01-0.196E-03
 d Force =-0.4173801E+01[-0.627E+01,-0.208E+01]  d Ewald  =-0.4175009E+01 0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1179


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.300832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.902145 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5230: real time    0.6606
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.59 KBytes
  max/ min on nodes  :       4628.67       4581.84

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6027: real time   16.0629


--------------------------------------- Iteration   4357(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0667
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7581: real time    3.7585
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9146

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1319039E-01  (-0.4868242E-02)
 number of electron     896.0000097 magnetization 
 augmentation part      199.8424405 magnetization 

  free energy =  -0.143231400611E+04  energy without entropy=  -0.143234995038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4357(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0718
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6881: real time    3.6888
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8553

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8001418E-02  (-0.8722889E-02)
 number of electron     896.0000097 magnetization 
 augmentation part      199.8379500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1937  2.1937  1.9090  1.6343  1.6343  1.3649  1.3649  1.1749  1.1749  0.9491
  0.9491  0.8978  0.8050  0.8050  0.6800  0.6800  0.5991  0.5991  0.4944  0.4944
  0.4036  0.4036  0.2278  0.2278  0.3593  0.3593  0.2699  0.4778  0.4207  0.4207
  0.4292  0.4292  0.3905  0.3905  0.3187  0.3457  0.3457

  free energy =  -0.143232200753E+04  energy without entropy=  -0.143235835481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4357(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0663
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4862: real time    3.4868
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6248: real time    3.6488

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3766567E-03  (-0.5165255E-03)
 number of electron     896.0000097 magnetization 
 augmentation part      199.8391588 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1436  2.1436  2.0806  1.6105  1.5893  1.5893  1.4369  1.1705  1.0927  1.0927
  0.8378  0.8378  0.8859  0.7405  0.7405  0.8067  0.5952  0.5952  0.4817  0.4817
  0.5187  0.5187  0.3989  0.3989  0.2334  0.2334  0.3546  0.3546  0.5003  0.2845
  0.4131  0.4131  0.4350  0.3123  0.3901  0.3901  0.3472  0.3472

  free energy =  -0.143232238418E+04  energy without entropy=  -0.143235889830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4357(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.1109
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2807: real time    2.2809
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3503: real time    2.4177

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.1562279E-05  (-0.7433604E-04)
 number of electron     896.0000097 magnetization 
 augmentation part      199.8391588 magnetization 

  free energy =  -0.143232238262E+04  energy without entropy=  -0.143235873498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5544: real time    0.5547
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.20885-17201.62782-17087.85226  -167.64013  -529.32121  -278.88151
  Hartree  2570.43573  2553.56102  2604.31180  -134.68748  -399.83273  -201.78372
  E(xc)   -3993.45301 -3994.18243 -3994.43860    -0.57681     0.97965     0.54579
  Local    2341.89376  2369.49741  2204.35480   310.17301   920.73554   475.46573
  n-local -2691.32884 -2691.32884 -2691.32884     0.00000     0.00000     0.00000
  augment  1408.20961  1408.20961  1408.20961     0.00000     0.00000     0.00000
  Kinetic 10525.49122 10508.98171 10521.69957   -16.11157     5.18416     2.41481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.59186   -22.52082   -10.67541    -8.84298    -2.25460    -2.23889
  in kB     -12.49652   -15.99785    -7.58336    -6.28168    -1.60157    -1.59041
  external pressure =      -12.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      6.65 kB
  Total+kin.     5.387       3.344      11.220      -5.028       0.509      -1.996


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.32238262 eV

  energy  without entropy=    -1432.35873498  energy(sigma->0) =    -1432.33450008
 
 d Force = 0.2132781E-01[-0.109E+00, 0.152E+00]  d Energy = 0.2155064E-01-0.223E-03
 d Force =-0.4212435E+01[-0.628E+01,-0.214E+01]  d Ewald  =-0.4213830E+01 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1205


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.322383  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.923695 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5214: real time    0.6170
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4630.08       4579.73

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6203: real time   15.9983


--------------------------------------- Iteration   4358(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0907
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7304: real time    3.7316
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0027: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8586: real time    3.9134

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5377746E-01  (-0.5114640E-02)
 number of electron     896.0000153 magnetization 
 augmentation part      199.8395804 magnetization 

  free energy =  -0.143237616164E+04  energy without entropy=  -0.143241061121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4358(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0689: real time    0.0986
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.6027: real time    3.6031
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0588: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7643: real time    3.7970

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8338591E-02  (-0.9153064E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      199.8338657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.2976  2.1333  2.1333  1.8780  1.5431  1.5431  1.2202  1.2202  0.9728  0.9728
  0.8316  0.8316  0.8756  0.7866  0.7866  0.5783  0.5783  0.5951  0.4186  0.4186
  0.2257  0.5167  0.3441  0.3441  0.4597  0.4597  0.2850  0.2850  0.3873  0.3873
  0.4158  0.3663  0.3663  0.3613  0.3613

  free energy =  -0.143238450023E+04  energy without entropy=  -0.143241918670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4358(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0926
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5047: real time    3.5051
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.6359: real time    3.6934

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3810981E-03  (-0.6249787E-03)
 number of electron     896.0000154 magnetization 
 augmentation part      199.8372764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2913  2.1097  2.1097  1.8830  1.5476  1.5476  1.2718  1.2718  0.8865  0.8865
  0.9465  0.9465  0.8923  0.8262  0.8262  0.6731  0.5817  0.5817  0.2130  0.3152
  0.3152  0.4078  0.4078  0.4431  0.4431  0.5036  0.4404  0.4404  0.3431  0.3431
  0.3273  0.3532  0.3532  0.3888  0.3888  0.4349

  free energy =  -0.143238488133E+04  energy without entropy=  -0.143241953379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4358(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0882
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.3676: real time    2.3680
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4443: real time    2.4841

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.1627402E-04  (-0.9289453E-04)
 number of electron     896.0000154 magnetization 
 augmentation part      199.8372764 magnetization 

  free energy =  -0.143238489761E+04  energy without entropy=  -0.143241980910E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5589: real time    0.5591
    STRESS:  cpu time    0.1985: real time    0.1986
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0406: real time    0.0406
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.78642-17179.78736-17086.95086  -170.12229  -534.58818  -275.99030
  Hartree  2554.88774  2567.65650  2609.91972  -136.26435  -400.46546  -198.73642
  E(xc)   -3993.55374 -3994.11290 -3994.29415    -0.62153     0.93202     0.68058
  Local    2375.84290  2333.92307  2197.39692   313.50296   926.14629   469.11101
  n-local -2690.94714 -2690.94714 -2690.94714     0.00000     0.00000     0.00000
  augment  1408.19194  1408.19194  1408.19194     0.00000     0.00000     0.00000
  Kinetic 10525.78691 10507.97906 10521.12708   -16.20095     5.15079     2.42899
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.20929   -22.72830   -11.18797    -9.70616    -2.82453    -2.50614
  in kB     -12.22476   -16.14524    -7.94747    -6.89485    -2.00643    -1.78026
  external pressure =      -12.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      6.58 kB
  Total+kin.     5.647       3.426      10.668      -5.529       0.075      -2.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.38489761 eV

  energy  without entropy=    -1432.41980910  energy(sigma->0) =    -1432.39653477
 
 d Force = 0.6270965E-01[-0.678E-01, 0.193E+00]  d Energy = 0.6251498E-01 0.195E-03
 d Force =-0.4162761E+01[-0.621E+01,-0.212E+01]  d Ewald  =-0.4164266E+01 0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.384898  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.986210 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5399: real time    0.6451
    FEWALD:  cpu time    0.0078: real time    0.0103

 real space projection operators:
  total allocation   :      36831.52 KBytes
  max/ min on nodes  :       4629.94       4572.98

    ORTHCH:  cpu time    0.2526: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6697: real time   16.0634


--------------------------------------- Iteration   4359(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0864
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7427: real time    3.7432
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8740: real time    3.9215

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9627461E-01  (-0.5211464E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8346367 magnetization 

  free energy =  -0.143248115594E+04  energy without entropy=  -0.143251266445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4359(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0693
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6072: real time    3.6075
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7384: real time    3.7718

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8465966E-02  (-0.9279070E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8308748 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.3201  2.0550  2.0213  2.0213  1.7936  1.4644  1.2873  1.2873  1.0254  0.9802
  0.9802  0.8997  0.8997  0.8204  0.8204  0.6586  0.6586  0.4161  0.4161  0.6142
  0.2186  0.2278  0.5247  0.5247  0.5172  0.5172  0.3589  0.3589  0.4453  0.4453
  0.3463  0.3463  0.4496  0.3893  0.3893  0.3314  0.3644  0.3644

  free energy =  -0.143248962191E+04  energy without entropy=  -0.143252101502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4359(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0755
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4992: real time    3.4996
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6331: real time    3.6758

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3439605E-03  (-0.6513665E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8312257 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.3271  1.9843  1.9843  1.9668  1.9668  1.7119  1.2729  1.2729  0.9686  0.9686
  1.0409  0.9865  0.9865  0.7548  0.7548  0.5939  0.5939  0.6393  0.5988  0.5988
  0.5303  0.5303  0.4413  0.4413  0.1963  0.2265  0.4590  0.4590  0.3655  0.3655
  0.4489  0.3338  0.3338  0.3412  0.3412  0.3944  0.3944  0.3262  0.3581

  free energy =  -0.143248996587E+04  energy without entropy=  -0.143252124536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4359(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0746
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    2.3061: real time    2.3063
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3799: real time    2.4045

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1158354E-04  (-0.8016642E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.8312257 magnetization 

  free energy =  -0.143248997745E+04  energy without entropy=  -0.143252128629E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5604: real time    0.5605
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.34994-17157.21693-17085.92461  -173.04078  -538.57790  -272.57940
  Hartree  2538.07110  2581.95863  2616.16034  -138.23596  -400.60866  -195.06460
  E(xc)   -3993.62270 -3994.02300 -3994.11189    -0.67193     0.86682     0.80974
  Local    2411.92190  2297.15507  2189.44308   317.69279   929.94529   461.65441
  n-local -2690.45971 -2690.45971 -2690.45971     0.00000     0.00000     0.00000
  augment  1408.16421  1408.16421  1408.16421     0.00000     0.00000     0.00000
  Kinetic 10525.87129 10507.00096 10520.37059   -16.18988     5.03462     2.36365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.03532   -23.05226   -11.98947   -10.44576    -3.33983    -2.81621
  in kB     -12.10118   -16.37536    -8.51682    -7.42023    -2.37248    -2.00052
  external pressure =      -12.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      6.36 kB
  Total+kin.     5.757       3.446       9.891      -5.952      -0.350      -2.435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.48997745 eV

  energy  without entropy=    -1432.52128629  energy(sigma->0) =    -1432.50041373
 
 d Force = 0.1055730E+00[-0.250E-01, 0.236E+00]  d Energy = 0.1050798E+00 0.493E-03
 d Force =-0.4031469E+01[-0.605E+01,-0.201E+01]  d Ewald  =-0.4033022E+01 0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1462


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.489977  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.091290 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5371: real time    0.7427
    FEWALD:  cpu time    0.0077: real time    0.0084

 real space projection operators:
  total allocation   :      36841.36 KBytes
  max/ min on nodes  :       4632.89       4571.30

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5978: real time   16.0717


--------------------------------------- Iteration   4360(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.2496
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.6807: real time    3.6812
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8152: real time    4.0244

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1385325E+00  (-0.6093175E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8262887 magnetization 

  free energy =  -0.143262849833E+04  energy without entropy=  -0.143265478107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4360(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0563: real time    0.0850
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6262: real time    3.6266
       DOS:  cpu time    0.0022: real time    0.0046
    CHARGE:  cpu time    0.0583: real time    0.0652
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7744: real time    3.8130

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9063415E-02  (-0.9858506E-02)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8275565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.3277  2.1032  1.9772  1.9772  1.9486  1.5862  1.1732  1.1732  1.0159  1.0159
  0.8951  0.8951  0.8167  0.8167  0.6031  0.6031  0.1866  0.5905  0.5905  0.4937
  0.4937  0.5391  0.4314  0.4314  0.3677  0.3677  0.2851  0.2851  0.3895  0.3895
  0.4179  0.3335  0.3677  0.3677  0.3555  0.3555

  free energy =  -0.143263756174E+04  energy without entropy=  -0.143266413661E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4360(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0805
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.5746: real time    3.5749
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0600
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7057: real time    3.7503

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3223821E-03  (-0.6780536E-03)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8259697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2981  2.1159  2.0061  1.9767  1.9767  1.5962  1.2248  1.2248  1.0303  1.0303
  0.9388  0.9388  0.8153  0.8153  0.5910  0.5910  0.5566  0.5566  0.5882  0.5882
  0.1886  0.4279  0.4279  0.4814  0.4814  0.3730  0.3730  0.4429  0.3840  0.3840
  0.3049  0.3049  0.3973  0.2978  0.3225  0.3460  0.3460

  free energy =  -0.143263788413E+04  energy without entropy=  -0.143266458561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4360(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0885
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4326: real time    2.4330
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4949: real time    2.5521

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1283927E-04  (-0.8816305E-04)
 number of electron     896.0000021 magnetization 
 augmentation part      199.8259697 magnetization 

  free energy =  -0.143263789697E+04  energy without entropy=  -0.143266462770E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5563: real time    0.5565
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0640: real time    0.0646
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.85204-17134.24686-17084.56181  -176.48070  -541.25019  -268.66998
  Hartree  2520.86634  2596.29594  2622.34586  -140.73246  -400.30258  -191.28899
  E(xc)   -3993.63672 -3993.88994 -3993.87526    -0.72023     0.78014     0.93479
  Local    2449.26621  2259.86665  2181.11448   323.00788   932.12108   453.69907
  n-local -2689.85414 -2689.85414 -2689.85414     0.00000     0.00000     0.00000
  augment  1408.20059  1408.20059  1408.20059     0.00000     0.00000     0.00000
  Kinetic 10525.68463 10505.99345 10519.39589   -16.10097     4.85617     2.21334
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.95661   -23.26578   -12.86586   -11.02648    -3.79539    -3.11176
  in kB     -12.04527   -16.52704    -9.13937    -7.83275    -2.69608    -2.21047
  external pressure =      -12.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      6.14 kB
  Total+kin.     5.798       3.560       9.049      -6.277      -0.759      -2.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63789697 eV

  energy  without entropy=    -1432.66462770  energy(sigma->0) =    -1432.64680721
 
 d Force = 0.1483139E+00[ 0.172E-01, 0.279E+00]  d Energy = 0.1479195E+00 0.394E-03
 d Force =-0.3829415E+01[-0.583E+01,-0.183E+01]  d Ewald  =-0.3830936E+01 0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1941


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.637897  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.239210 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5332: real time    0.8022
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36841.08 KBytes
  max/ min on nodes  :       4637.81       4570.31

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7427: real time   16.5791


--------------------------------------- Iteration   4361(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1084
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    3.7587: real time    3.7594
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9591

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1811981E+00  (-0.5367012E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8256812 magnetization 

  free energy =  -0.143281908225E+04  energy without entropy=  -0.143284105698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4361(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.0929
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6244: real time    3.6247
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8129

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8464971E-02  (-0.9310868E-02)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8171203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.4676  2.1911  2.0005  2.0005  1.8916  1.5684  1.5684  1.0984  1.0984  1.0173
  1.0173  0.7864  0.7864  0.8124  0.8124  0.7015  0.7015  0.7539  0.5151  0.5151
  0.5680  0.5680  0.2015  0.5025  0.3154  0.3154  0.2564  0.4058  0.4058  0.4375
  0.4375  0.3180  0.3180  0.3742  0.3742  0.3915  0.3915  0.3109  0.3459

  free energy =  -0.143282754722E+04  energy without entropy=  -0.143284952407E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4361(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0810
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4450: real time    3.4454
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5774: real time    3.6231

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3975700E-03  (-0.5815725E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8191961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8079
  2.2875  2.2875  1.9616  1.9616  1.5971  1.5971  1.4365  1.2304  0.9605  0.9605
  0.9460  0.7914  0.7914  0.7214  0.7214  0.5057  0.5057  0.5419  0.5419  0.5415
  0.3702  0.3702  0.4946  0.2459  0.2853  0.2853  0.4037  0.4037  0.3427  0.3427
  0.3993  0.3993  0.3113  0.3480  0.3850

  free energy =  -0.143282794479E+04  energy without entropy=  -0.143284985923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4361(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0773
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2885: real time    2.2887
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3533: real time    2.3938

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2835989E-04  (-0.7219125E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.8191961 magnetization 

  free energy =  -0.143282797315E+04  energy without entropy=  -0.143284985462E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5455: real time    0.5485
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0630: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.21732-17111.21480-17082.66031  -180.51321  -542.59211  -264.28578
  Hartree  2502.88311  2611.09636  2629.23438  -143.59859  -399.60159  -187.22501
  E(xc)   -3993.60782 -3993.72176 -3993.60260    -0.76953     0.67591     1.05622
  Local    2488.21015  2221.91306  2171.47129   329.37110   932.71933   445.04547
  n-local -2689.12324 -2689.12324 -2689.12324     0.00000     0.00000     0.00000
  augment  1408.24091  1408.24091  1408.24091     0.00000     0.00000     0.00000
  Kinetic 10525.22343 10504.96510 10518.21258   -15.92050     4.64289     1.99954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.02226   -23.47585   -13.85848   -11.43073    -4.15556    -3.40956
  in kB     -12.09190   -16.67626    -9.84448    -8.11991    -2.95194    -2.42201
  external pressure =      -12.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      5.85 kB
  Total+kin.     5.735       3.683       8.118      -6.493      -1.125      -2.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.82797315 eV

  energy  without entropy=    -1432.84985462  energy(sigma->0) =    -1432.83526697
 
 d Force = 0.1902013E+00[ 0.589E-01, 0.321E+00]  d Energy = 0.1900762E+00 0.125E-03
 d Force =-0.3567119E+01[-0.554E+01,-0.159E+01]  d Ewald  =-0.3568551E+01 0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.827973  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.429286 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5395: real time    0.6746
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36838.41 KBytes
  max/ min on nodes  :       4640.91       4570.88

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5485: real time   15.9946


--------------------------------------- Iteration   4362(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0764
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.6818: real time    3.6823
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8125: real time    3.8500

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2210373E+00  (-0.5155346E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.8116927 magnetization 

  free energy =  -0.143304898211E+04  energy without entropy=  -0.143306623100E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4362(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0861
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6313: real time    3.6317
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0613
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7633: real time    3.8141

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8777104E-02  (-0.9456664E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.8089877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8077
  2.3048  2.1695  2.0604  1.9000  1.5984  1.5984  1.4850  1.3222  1.0601  1.0601
  0.8863  0.8863  0.7266  0.7266  0.8302  0.5560  0.5560  0.6058  0.6058  0.4991
  0.4991  0.3711  0.3711  0.5467  0.2414  0.4798  0.4798  0.2984  0.2984  0.3886
  0.3886  0.3000  0.3151  0.3541  0.3541  0.3607  0.4003

  free energy =  -0.143305775921E+04  energy without entropy=  -0.143307481233E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4362(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0610: real time    0.1113
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4262: real time    3.4267
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6365

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3692282E-03  (-0.5979736E-03)
 number of electron     895.9999917 magnetization 
 augmentation part      199.8099133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.3038  2.1866  2.0138  1.8999  1.6641  1.6641  1.4778  1.3918  1.0943  1.0943
  0.9308  0.9308  0.7396  0.7396  0.7526  0.6430  0.6430  0.5929  0.5929  0.4877
  0.4877  0.5362  0.3564  0.3564  0.4677  0.4677  0.2393  0.3139  0.3139  0.2907
  0.3150  0.3897  0.3897  0.3580  0.3580  0.4227  0.3865  0.3865

  free energy =  -0.143305812844E+04  energy without entropy=  -0.143307561807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4362(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0717
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    2.2280: real time    2.2283
       DOS:  cpu time    0.0021: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.3003: real time    2.3287

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3523917E-04  (-0.7094208E-04)
 number of electron     895.9999917 magnetization 
 augmentation part      199.8099133 magnetization 

  free energy =  -0.143305816368E+04  energy without entropy=  -0.143307544955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5549: real time    0.5551
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17305.33935-17088.45404-17080.03427  -185.19158  -542.61982  -259.45158
  Hartree  2484.39304  2625.90620  2636.31056  -146.88562  -398.34779  -182.76660
  E(xc)   -3993.52569 -3993.51273 -3993.29502    -0.82433     0.55621     1.17189
  Local    2528.34757  2184.04274  2160.78304   336.83593   931.56045   435.58451
  n-local -2688.29995 -2688.29995 -2688.29995     0.00000     0.00000     0.00000
  augment  1408.30647  1408.30647  1408.30647     0.00000     0.00000     0.00000
  Kinetic 10524.48590 10503.92793 10516.91047   -15.63650     4.39739     1.74244
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.26349   -23.71486   -14.95018   -11.70210    -4.45357    -3.71934
  in kB     -12.26326   -16.84604   -10.61998    -8.31268    -3.16363    -2.64207
  external pressure =      -13.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.48 kB
  Total+kin.     5.546       3.784       7.119      -6.634      -1.467      -3.043


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.05816368 eV

  energy  without entropy=    -1433.07544955  energy(sigma->0) =    -1433.06392564
 
 d Force = 0.2301667E+00[ 0.982E-01, 0.362E+00]  d Energy = 0.2301905E+00-0.239E-04
 d Force =-0.3263594E+01[-0.523E+01,-0.130E+01]  d Ewald  =-0.3264886E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.2003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.058164  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.659476 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5303: real time    0.7114
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36836.58 KBytes
  max/ min on nodes  :       4642.03       4571.58

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3934: real time   15.9748


--------------------------------------- Iteration   4363(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0820
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7185: real time    3.7189
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8442: real time    3.8918

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2583242E+00  (-0.4868952E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.8042834 magnetization 

  free energy =  -0.143331645267E+04  energy without entropy=  -0.143332959025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4363(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0832
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6654: real time    3.6660
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time    3.8055: real time    3.8461

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8385201E-02  (-0.9115648E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7978567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.2869  2.0916  1.9175  1.9175  1.6414  1.4205  1.4205  1.2277  1.2277  0.9867
  0.9867  0.7314  0.7314  0.6072  0.6072  0.7468  0.6030  0.6030  0.6281  0.4837
  0.4837  0.5101  0.4343  0.4343  0.2532  0.2926  0.2926  0.3658  0.3658  0.3250
  0.3250  0.3369  0.3369  0.3675  0.4023

  free energy =  -0.143332483787E+04  energy without entropy=  -0.143333818637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4363(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0758
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4356: real time    3.4360
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5776: real time    3.6070

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3642625E-03  (-0.5496840E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7991525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.2513  2.2513  1.9832  1.9832  1.8540  1.4101  1.4101  1.1395  1.1395  1.0874
  0.9933  0.8061  0.8061  0.6078  0.6078  0.6804  0.6804  0.6281  0.5685  0.5685
  0.4932  0.4932  0.2499  0.2972  0.2972  0.4338  0.4338  0.3881  0.3881  0.3305
  0.3305  0.3352  0.3352  0.3999  0.3477  0.3608

  free energy =  -0.143332520213E+04  energy without entropy=  -0.143333859006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4363(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0757
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2960: real time    2.2962
       DOS:  cpu time    0.0021: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    2.3672: real time    2.4031

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3584861E-04  (-0.6428485E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.7991525 magnetization 

  free energy =  -0.143332523798E+04  energy without entropy=  -0.143333859998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.2074: real time    0.2074
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17328.08314-17066.28063-17076.52529  -190.54534  -541.37851  -254.19243
  Hartree  2465.32861  2640.55565  2643.64697  -150.58446  -396.72489  -178.16827
  E(xc)   -3993.40120 -3993.27267 -3992.96824    -0.88194     0.41781     1.28035
  Local    2569.57397  2146.69085  2148.80155   345.44660   928.85129   425.60250
  n-local -2687.38204 -2687.38204 -2687.38204     0.00000     0.00000     0.00000
  augment  1408.36465  1408.36465  1408.36465     0.00000     0.00000     0.00000
  Kinetic 10523.47166 10502.85872 10515.48481   -15.26569     4.16235     1.46284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.75896   -24.09694   -16.20906   -11.83083    -4.67195    -4.01500
  in kB     -12.61522   -17.11746   -11.51424    -8.40413    -3.31876    -2.85209
  external pressure =      -13.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.99 kB
  Total+kin.     5.174       3.772       6.012      -6.695      -1.767      -3.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.32523798 eV

  energy  without entropy=    -1433.33859998  energy(sigma->0) =    -1433.32969198
 
 d Force = 0.2670238E+00[ 0.134E+00, 0.400E+00]  d Energy = 0.2670743E+00-0.505E-04
 d Force =-0.2937800E+01[-0.489E+01,-0.985E+00]  d Ewald  =-0.2938900E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1316


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.325238  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.926551 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5473: real time    0.6532
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4642.59       4574.81

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5929: real time   15.9848


--------------------------------------- Iteration   4364(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1213
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7286: real time    3.7290
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8585: real time    3.9409

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2907643E+00  (-0.5052978E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7900858 magnetization 

  free energy =  -0.143361596648E+04  energy without entropy=  -0.143362675040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4364(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0873
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6744: real time    3.6748
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8050: real time    3.8571

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8384158E-02  (-0.9109921E-02)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7836632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8231
  2.2276  2.2276  2.0193  2.0193  1.7345  1.5308  1.5308  1.1816  1.1816  1.1139
  1.1139  0.9605  0.9605  0.6446  0.6446  0.7116  0.7116  0.6282  0.6282  0.5153
  0.5153  0.5325  0.5325  0.4359  0.4359  0.2540  0.4327  0.4327  0.2915  0.2915
  0.3509  0.3509  0.3485  0.3485  0.3365  0.3365  0.3820  0.3820

  free energy =  -0.143362435064E+04  energy without entropy=  -0.143363524120E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4364(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0894
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.3482: real time    3.3485
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.4931: real time    3.5329

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3743234E-03  (-0.5285107E-03)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7857135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8182
  2.2606  2.2606  1.9603  1.9603  1.8303  1.5584  1.5584  1.3158  1.3158  1.0252
  1.0252  0.9688  0.9688  0.6527  0.6527  0.7354  0.7354  0.6610  0.6610  0.5113
  0.5113  0.5346  0.5346  0.4563  0.4563  0.2411  0.2411  0.4247  0.4247  0.3415
  0.3415  0.3156  0.3156  0.3238  0.3475  0.3475  0.3750  0.3750  0.3849

  free energy =  -0.143362472496E+04  energy without entropy=  -0.143363555056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4364(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0853
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2291: real time    2.2294
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3069: real time    2.3425

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3626891E-04  (-0.5577491E-04)
 number of electron     896.0000205 magnetization 
 augmentation part      199.7857135 magnetization 

  free energy =  -0.143362476123E+04  energy without entropy=  -0.143363558107E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5592: real time    0.5599
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17351.29113-17044.98048-17072.00679  -196.57866  -538.94163  -248.53253
  Hartree  2445.89777  2654.62358  2651.60415  -154.82559  -394.63859  -173.03202
  E(xc)   -3993.23508 -3993.00163 -3992.62873    -0.93869     0.26326     1.38732
  Local    2611.59258  2110.62059  2135.08969   355.36506   924.56492   414.72389
  n-local -2686.36830 -2686.36830 -2686.36830     0.00000     0.00000     0.00000
  augment  1408.40545  1408.40545  1408.40545     0.00000     0.00000     0.00000
  Kinetic 10522.14700 10501.73656 10513.98491   -14.82504     3.96804     1.16155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.48318   -24.59571   -17.55110   -11.80292    -4.78401    -4.29179
  in kB     -13.12968   -17.47176   -12.46757    -8.38430    -3.39836    -3.04871
  external pressure =      -14.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.39 kB
  Total+kin.     4.637       3.659       4.864      -6.666      -2.002      -3.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.62476123 eV

  energy  without entropy=    -1433.63558107  energy(sigma->0) =    -1433.62836784
 
 d Force = 0.2996961E+00[ 0.166E+00, 0.433E+00]  d Energy = 0.2995232E+00 0.173E-03
 d Force =-0.2609639E+01[-0.456E+01,-0.661E+00]  d Ewald  =-0.2610533E+01 0.894E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1174


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.624761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.226074 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5487: real time    0.6460
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4643.30       4571.30

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4540: real time   15.8669


--------------------------------------- Iteration   4365(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0873
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7559: real time    3.7563
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8881: real time    3.9340

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3172572E+00  (-0.5388955E-02)
 number of electron     896.0000307 magnetization 
 augmentation part      199.7768744 magnetization 

  free energy =  -0.143394198213E+04  energy without entropy=  -0.143395207310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4365(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6545: real time    3.6549
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    3.8284

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9326481E-02  (-0.1003451E-01)
 number of electron     896.0000307 magnetization 
 augmentation part      199.7691570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8116
  2.3389  2.2713  1.9754  1.8083  1.8083  1.5238  1.2096  1.2096  1.1928  1.0690
  0.9356  0.9356  0.7274  0.7274  0.6198  0.6198  0.6943  0.6142  0.5116  0.5116
  0.4809  0.4809  0.2730  0.2730  0.4512  0.4512  0.4619  0.2691  0.2691  0.3557
  0.3557  0.3793  0.3793  0.3452  0.3452  0.3439

  free energy =  -0.143395130861E+04  energy without entropy=  -0.143396172222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4365(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.1004
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3776: real time    3.3779
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5150: real time    3.5732

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4249037E-03  (-0.5855771E-03)
 number of electron     896.0000307 magnetization 
 augmentation part      199.7708066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.3670  2.2424  2.0285  1.8545  1.8545  1.5487  1.2139  1.2139  1.2399  0.9368
  0.9368  0.9586  0.7443  0.7443  0.6036  0.6036  0.6988  0.6988  0.5053  0.5053
  0.5328  0.5328  0.2789  0.2789  0.4030  0.4030  0.4479  0.4479  0.2713  0.2713
  0.3445  0.3445  0.3806  0.3806  0.3457  0.3457  0.3461

  free energy =  -0.143395173351E+04  energy without entropy=  -0.143396187595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4365(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0716
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2903: real time    2.2905
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3643: real time    2.3901

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2707710E-04  (-0.6805532E-04)
 number of electron     896.0000307 magnetization 
 augmentation part      199.7708066 magnetization 

  free energy =  -0.143395176059E+04  energy without entropy=  -0.143396210728E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5681: real time    0.5699
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17374.78551-17024.79842-17066.39504  -203.26636  -535.41082  -242.49457
  Hartree  2426.14000  2668.49637  2660.02368  -159.35898  -392.16093  -167.71782
  E(xc)   -3993.03272 -3992.69211 -3992.28075    -0.99394     0.09705     1.48738
  Local    2654.17100  2075.70275  2119.75632   366.28270   918.85043   403.33715
  n-local -2685.34013 -2685.34013 -2685.34013     0.00000     0.00000     0.00000
  augment  1408.42814  1408.42814  1408.42814     0.00000     0.00000     0.00000
  Kinetic 10520.59856 10500.54682 10512.46435   -14.32507     3.81738     0.87219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.45215   -25.28805   -18.97491   -11.66164    -4.80690    -4.51567
  in kB     -13.81800   -17.96358   -13.47898    -8.28394    -3.41462    -3.20775
  external pressure =      -15.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      3.66 kB
  Total+kin.     3.925       3.383       3.683      -6.577      -2.179      -3.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.95176059 eV

  energy  without entropy=    -1433.96210728  energy(sigma->0) =    -1433.95520949
 
 d Force = 0.3271543E+00[ 0.192E+00, 0.462E+00]  d Energy = 0.3269994E+00 0.155E-03
 d Force =-0.2298440E+01[-0.425E+01,-0.349E+00]  d Ewald  =-0.2299103E+01 0.663E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1681


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.951761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.553073 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5383: real time    0.7349
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4647.38       4573.41

    ORTHCH:  cpu time    0.2615: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5384: real time   16.0606


--------------------------------------- Iteration   4366(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0983
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7614: real time    3.7618
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8912: real time    3.9527

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3402041E+00  (-0.4337460E-02)
 number of electron     896.0000229 magnetization 
 augmentation part      199.7570624 magnetization 

  free energy =  -0.143429193760E+04  energy without entropy=  -0.143430433752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4366(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0798
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6862: real time    3.6866
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8154: real time    3.8606

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8010225E-02  (-0.8664725E-02)
 number of electron     896.0000229 magnetization 
 augmentation part      199.7549573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.3530  2.2576  2.0441  1.8378  1.8378  1.6007  1.3373  1.2414  1.2414  0.9745
  0.9745  0.9617  0.9617  0.8324  0.6443  0.6443  0.6956  0.6499  0.6499  0.5247
  0.5247  0.5457  0.4220  0.4220  0.2678  0.2678  0.2672  0.2672  0.4536  0.4252
  0.4252  0.3497  0.3497  0.3225  0.3225  0.3778  0.3778  0.3468  0.3468

  free energy =  -0.143429994783E+04  energy without entropy=  -0.143431233831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4366(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0792
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3470: real time    3.3473
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4790: real time    3.5210

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3393325E-03  (-0.4507888E-03)
 number of electron     896.0000229 magnetization 
 augmentation part      199.7548979 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.3296  2.1316  2.1316  1.7113  1.7113  1.6369  1.2397  1.2397  0.8966  0.8966
  0.8352  0.8352  0.7879  0.6737  0.6737  0.5622  0.5622  0.5439  0.5439  0.5310
  0.5310  0.5282  0.3131  0.3131  0.2533  0.2533  0.3843  0.3843  0.3597  0.3597
  0.4170  0.3862  0.3087  0.3389  0.3389

  free energy =  -0.143430028716E+04  energy without entropy=  -0.143431264863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4366(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0916
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1844: real time    2.1850
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2624: real time    2.3036

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2530986E-04  (-0.5127125E-04)
 number of electron     896.0000229 magnetization 
 augmentation part      199.7548979 magnetization 

  free energy =  -0.143430031247E+04  energy without entropy=  -0.143431266636E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17398.37336-17005.92973-17059.64957  -210.55484  -530.91395  -236.09978
  Hartree  2406.38223  2681.93717  2669.05493  -164.24863  -389.43219  -162.08190
  E(xc)   -3992.79270 -3992.33998 -3991.91917    -1.04387    -0.07829     1.57817
  Local    2696.85827  2042.48340  2102.73104   378.22850   911.95682   391.28814
  n-local -2684.29373 -2684.29373 -2684.29373     0.00000     0.00000     0.00000
  augment  1408.45853  1408.45853  1408.45853     0.00000     0.00000     0.00000
  Kinetic 10518.86425 10499.28337 10510.92367   -13.79110     3.73164     0.62273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.52799   -26.03245   -20.32577   -11.40994    -4.73596    -4.69263
  in kB     -14.58222   -18.49236   -14.43858    -8.10515    -3.36423    -3.33345
  external pressure =      -15.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      2.92 kB
  Total+kin.     3.134       3.037       2.583      -6.427      -2.288      -3.561


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.30031247 eV

  energy  without entropy=    -1434.31266636  energy(sigma->0) =    -1434.30443043
 
 d Force = 0.3488670E+00[ 0.213E+00, 0.485E+00]  d Energy = 0.3485519E+00 0.315E-03
 d Force =-0.2025692E+01[-0.398E+01,-0.698E-01]  d Ewald  =-0.2026112E+01 0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1471


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.300312  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.901625 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5425: real time    0.6692
    FEWALD:  cpu time    0.0104: real time    0.0195

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4649.91       4567.36

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4207: real time   15.9159


--------------------------------------- Iteration   4367(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0734
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7106: real time    3.7110
       DOS:  cpu time    0.0021: real time    0.0059
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8394: real time    3.8767

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3554159E+00  (-0.4401437E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7440916 magnetization 

  free energy =  -0.143465570306E+04  energy without entropy=  -0.143467278019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4367(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0753
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6454: real time    3.6458
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7784: real time    3.8175

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8019981E-02  (-0.8666250E-02)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7379728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.3305  2.1640  2.1640  1.7382  1.6628  1.6628  1.2383  1.2383  1.0561  1.0007
  1.0007  0.8082  0.8082  0.7961  0.6084  0.6084  0.6320  0.6320  0.5528  0.5528
  0.4861  0.4861  0.3120  0.3120  0.4701  0.3947  0.3947  0.2417  0.2610  0.3620
  0.3620  0.2943  0.4413  0.3800  0.3800  0.3338  0.3439

  free energy =  -0.143466372304E+04  energy without entropy=  -0.143468095995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4367(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0819
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3450: real time    3.3453
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4921: real time    3.5229

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3204473E-03  (-0.4661230E-03)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7390004 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.3363  2.1746  2.1746  1.7210  1.6297  1.6297  1.2434  1.2434  1.0376  1.0376
  1.0012  0.8180  0.8180  0.7960  0.7509  0.7509  0.6171  0.6171  0.5424  0.5424
  0.4933  0.4933  0.4136  0.4136  0.2392  0.2392  0.3149  0.3149  0.4029  0.4029
  0.3547  0.3547  0.3181  0.3332  0.3332  0.3731  0.4383  0.4383

  free energy =  -0.143466404349E+04  energy without entropy=  -0.143468119007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4367(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0740
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1642: real time    2.1646
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2344: real time    2.2657

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3008640E-04  (-0.4759448E-04)
 number of electron     896.0000087 magnetization 
 augmentation part      199.7390004 magnetization 

  free energy =  -0.143466407357E+04  energy without entropy=  -0.143468128881E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5474: real time    0.5476
    STRESS:  cpu time    0.1974: real time    0.1975
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0398: real time    0.0399
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17421.85175-16988.51524-17051.77617  -218.35993  -525.60437  -229.36617
  Hartree  2386.77838  2694.50067  2678.20731  -169.41222  -386.51638  -156.27125
  E(xc)   -3992.51466 -3991.95328 -3991.54929    -1.07978    -0.26083     1.65811
  Local    2739.28028  2011.47903  2084.47802   391.06790   904.08105   378.74601
  n-local -2683.29169 -2683.29169 -2683.29169     0.00000     0.00000     0.00000
  augment  1408.49085  1408.49085  1408.49085     0.00000     0.00000     0.00000
  Kinetic 10517.02825 10498.04632 10509.43370   -13.27361     3.71639     0.43345
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.71181   -26.87481   -21.63875   -11.05763    -4.58413    -4.79985
  in kB     -15.42316   -19.09074   -15.37127    -7.85488    -3.25637    -3.40961
  external pressure =      -16.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      2.13 kB
  Total+kin.     2.265       2.585       1.545      -6.221      -2.335      -3.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.66407357 eV

  energy  without entropy=    -1434.68128881  energy(sigma->0) =    -1434.66981199
 
 d Force = 0.3641118E+00[ 0.227E+00, 0.502E+00]  d Energy = 0.3637611E+00 0.351E-03
 d Force =-0.1809312E+01[-0.378E+01, 0.158E+00]  d Ewald  =-0.1809494E+01 0.182E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0763: real time    0.1066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.664074  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.265386 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5207: real time    0.6223
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4649.91       4571.72

    ORTHCH:  cpu time    0.2529: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.2511: real time   15.5745


--------------------------------------- Iteration   4368(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1012
    SETDIJ:  cpu time    0.0244: real time    0.0293
     EDDAV:  cpu time    3.6561: real time    3.6566
       DOS:  cpu time    0.0021: real time    0.0041
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7828: real time    3.8541

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3638235E+00  (-0.4154044E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7274703 magnetization 

  free energy =  -0.143502786702E+04  energy without entropy=  -0.143505183966E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4368(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0849
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.5971: real time    3.5975
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7304: real time    3.7795

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7879575E-02  (-0.8510922E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7233851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2907  2.1273  2.1273  1.5835  1.5193  1.5193  1.3020  1.0937  1.0937  0.9106
  0.9106  0.7828  0.7828  0.5942  0.5942  0.6435  0.6435  0.6553  0.5251  0.5251
  0.5028  0.5028  0.4813  0.3981  0.3981  0.3712  0.3712  0.2764  0.2980  0.2980
  0.4007  0.3591  0.3591  0.3594  0.3302

  free energy =  -0.143503574660E+04  energy without entropy=  -0.143505986086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4368(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.0755
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.3651: real time    3.3658
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5160: real time    3.5371

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3081309E-03  (-0.4672700E-03)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7240503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2900  2.1133  2.1133  1.6398  1.5545  1.5545  1.2130  1.2130  1.1708  0.8988
  0.8988  0.8025  0.8025  0.5867  0.5867  0.6848  0.6848  0.6421  0.5410  0.5410
  0.5308  0.5308  0.4119  0.4119  0.3641  0.3641  0.2607  0.2748  0.4625  0.4195
  0.4195  0.3216  0.3216  0.3648  0.3660  0.3660

  free energy =  -0.143503605473E+04  energy without entropy=  -0.143505994270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4368(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0700
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2426: real time    2.2429
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3169: real time    2.3412

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1189523E-04  (-0.5333976E-04)
 number of electron     896.0000072 magnetization 
 augmentation part      199.7240503 magnetization 

  free energy =  -0.143503606662E+04  energy without entropy=  -0.143506004821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5683: real time    0.5686
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17445.01075-16972.63955-17042.82880  -226.57182  -519.65704  -222.31060
  Hartree  2367.71338  2706.38857  2688.01615  -174.73441  -383.54030  -150.43026
  E(xc)   -3992.20255 -3991.53471 -3991.17458    -1.10255    -0.44768     1.72519
  Local    2780.94201  1982.70965  2064.63537   404.53884   895.52848   365.88040
  n-local -2682.34250 -2682.34250 -2682.34250     0.00000     0.00000     0.00000
  augment  1408.54270  1408.54270  1408.54270     0.00000     0.00000     0.00000
  Kinetic 10515.10417 10496.81136 10507.91494   -12.76788     3.76806     0.32645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.88501   -27.69596   -22.86819   -10.63783    -4.34847    -4.80882
  in kB     -16.25655   -19.67405   -16.24461    -7.55667    -3.08897    -3.41599
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      1.37 kB
  Total+kin.     1.402       2.107       0.604      -5.980      -2.313      -3.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.03606662 eV

  energy  without entropy=    -1435.06004821  energy(sigma->0) =    -1435.04406049
 
 d Force = 0.3721303E+00[ 0.233E+00, 0.511E+00]  d Energy = 0.3719931E+00 0.137E-03
 d Force =-0.1664180E+01[-0.365E+01, 0.317E+00]  d Ewald  =-0.1664148E+01-0.318E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1622


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.036067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.637379 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5293: real time    0.6928
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4652.16       4576.64

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.3258: real time   15.8065


--------------------------------------- Iteration   4369(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0723
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7612: real time    3.7616
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8868: real time    3.9226

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3641869E+00  (-0.4324107E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7145936 magnetization 

  free energy =  -0.143540024167E+04  energy without entropy=  -0.143543101222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4369(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0872
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6301: real time    3.6308
       DOS:  cpu time    0.0018: real time    0.0030
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7679: real time    3.8141

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8640266E-02  (-0.9333641E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7088971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.2254  2.1303  2.1303  1.7362  1.5954  1.5954  1.2990  1.2990  1.1307  0.9224
  0.9224  0.9009  0.9009  0.7312  0.7312  0.5857  0.5857  0.5878  0.5878  0.6568
  0.6319  0.5227  0.5227  0.4264  0.4264  0.3595  0.3595  0.2696  0.2696  0.2988
  0.2988  0.4649  0.4074  0.4074  0.3716  0.3716  0.3939  0.3686

  free energy =  -0.143540888193E+04  energy without entropy=  -0.143544002236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4369(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0871
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3687: real time    3.3691
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5128: real time    3.5527

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3532101E-03  (-0.4717198E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7090627 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.2177  2.1504  2.1504  1.7706  1.5836  1.5836  1.4875  1.4875  1.1589  0.9673
  0.9673  0.9006  0.9006  0.6085  0.6085  0.7466  0.7027  0.6361  0.6361  0.5376
  0.5376  0.5825  0.5825  0.4542  0.4542  0.3589  0.3589  0.3765  0.3765  0.2767
  0.2767  0.2972  0.2972  0.4277  0.4277  0.4632  0.3571  0.3571  0.3730

  free energy =  -0.143540923514E+04  energy without entropy=  -0.143544036860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4369(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0739
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2154: real time    2.2157
       DOS:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2886: real time    2.3169

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3677022E-04  (-0.5595883E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7090627 magnetization 

  free energy =  -0.143540927191E+04  energy without entropy=  -0.143544044063E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17467.64065-16958.33199-17032.90556  -235.05551  -513.26555  -214.94822
  Hartree  2348.76987  2717.84595  2698.08585  -180.20819  -380.53277  -144.24545
  E(xc)   -3991.87159 -3991.10018 -3990.80448    -1.10877    -0.63214     1.77654
  Local    2821.94559  1955.79152  2043.59625   418.49097   886.49688   352.38107
  n-local -2681.51711 -2681.51711 -2681.51711     0.00000     0.00000     0.00000
  augment  1408.57204  1408.57204  1408.57204     0.00000     0.00000     0.00000
  Kinetic 10513.17325 10495.66403 10506.39924   -12.29307     3.88163     0.32606
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.20008   -28.70722   -24.20524   -10.17457    -4.05195    -4.71000
  in kB     -17.19072   -20.39241   -17.19439    -7.22759    -2.87834    -3.34579
  external pressure =      -18.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      0.50 kB
  Total+kin.     0.434       1.454      -0.376      -5.715      -2.235      -3.405


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.40927191 eV

  energy  without entropy=    -1435.44044063  energy(sigma->0) =    -1435.41966149
 
 d Force = 0.3732303E+00[ 0.233E+00, 0.513E+00]  d Energy = 0.3732053E+00 0.251E-04
 d Force =-0.1601167E+01[-0.360E+01, 0.398E+00]  d Ewald  =-0.1600960E+01-0.207E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.409272  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.010584 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5479: real time    0.7023
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4655.39       4577.62

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4327: real time   15.8921


--------------------------------------- Iteration   4370(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.1075
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6974: real time    3.6977
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0606
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8304: real time    3.8961

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3579105E+00  (-0.4594083E-02)
 number of electron     896.0000070 magnetization 
 augmentation part      199.6963115 magnetization 

  free energy =  -0.143576714566E+04  energy without entropy=  -0.143580378169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4370(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0984
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6015: real time    3.6019
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.7964

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9479121E-02  (-0.1011975E-01)
 number of electron     896.0000070 magnetization 
 augmentation part      199.6904827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2744  1.9265  1.9265  1.7938  1.7938  1.4269  1.2649  1.2649  1.0710  1.0710
  0.8835  0.8835  0.6850  0.6850  0.7448  0.6157  0.6157  0.6772  0.4958  0.4958
  0.5275  0.5275  0.3555  0.3555  0.4695  0.4695  0.4361  0.4361  0.3175  0.3175
  0.2995  0.2995  0.4233  0.3499  0.3499  0.3522

  free energy =  -0.143577662479E+04  energy without entropy=  -0.143581335580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4370(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0514: real time    0.0860
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3494: real time    3.3499
       DOS:  cpu time    0.0021: real time    0.0060
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4938: real time    3.5332

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3696596E-03  (-0.5600141E-03)
 number of electron     896.0000070 magnetization 
 augmentation part      199.6904856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.3023  1.9623  1.9623  1.7913  1.7913  1.3829  1.3829  1.4170  1.0705  1.0705
  0.9895  0.8955  0.8955  0.7108  0.7108  0.5802  0.5802  0.6573  0.5349  0.5349
  0.3632  0.3632  0.2664  0.2664  0.3641  0.3641  0.4604  0.4604  0.3175  0.3175
  0.3413  0.3948  0.3948  0.4621  0.4621  0.4369  0.4758

  free energy =  -0.143577699445E+04  energy without entropy=  -0.143581371178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4370(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0788
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    2.3137: real time    2.3140
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3871: real time    2.4201

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.8352676E-05  (-0.6590309E-04)
 number of electron     896.0000070 magnetization 
 augmentation part      199.6904856 magnetization 

  free energy =  -0.143577700280E+04  energy without entropy=  -0.143581368995E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17489.53386-16945.56982-17022.14721  -243.65735  -506.63570  -207.29319
  Hartree  2330.70091  2728.15125  2708.22214  -185.57232  -377.43234  -138.17999
  E(xc)   -3991.53544 -3990.67406 -3990.45043    -1.09729    -0.81236     1.81403
  Local    2861.29758  1931.42682  2021.74773   432.49815   877.07413   338.74478
  n-local -2680.76208 -2680.76208 -2680.76208     0.00000     0.00000     0.00000
  augment  1408.54665  1408.54665  1408.54665     0.00000     0.00000     0.00000
  Kinetic 10511.24806 10494.64276 10504.83819   -11.85954     4.04900     0.43771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.66965   -29.86995   -25.63649    -9.68834    -3.75726    -4.47665
  in kB     -18.23465   -21.21837   -18.21109    -6.88219    -2.66900    -3.18003
  external pressure =      -19.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.46 kB
  Total+kin.    -0.645       0.653      -1.384      -5.438      -2.143      -3.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.77700280 eV

  energy  without entropy=    -1435.81368995  energy(sigma->0) =    -1435.78923185
 
 d Force = 0.3678582E+00[ 0.227E+00, 0.509E+00]  d Energy = 0.3677309E+00 0.127E-03
 d Force =-0.1627649E+01[-0.365E+01, 0.390E+00]  d Ewald  =-0.1627307E+01-0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1466


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.777003  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.378315 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5487: real time    0.6729
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4655.67       4578.05

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4386: real time   15.8804


--------------------------------------- Iteration   4371(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0884
    SETDIJ:  cpu time    0.0245: real time    0.0251
     EDDAV:  cpu time    3.6768: real time    3.6777
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0610: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8071: real time    3.8577

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3450108E+00  (-0.5011557E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6779014 magnetization 

  free energy =  -0.143612200529E+04  energy without entropy=  -0.143616029753E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4371(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0885
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6147: real time    3.6151
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.7994

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1012950E-01  (-0.1083066E-01)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6754995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8023
  2.2938  1.9950  1.9950  1.7357  1.7357  1.5418  1.5418  1.4068  1.0760  1.0760
  0.9055  0.9055  0.9097  0.8042  0.8042  0.6041  0.6041  0.6508  0.4685  0.4685
  0.5698  0.5698  0.5798  0.5798  0.2810  0.2810  0.4464  0.4464  0.2893  0.2893
  0.3758  0.3758  0.3002  0.3361  0.3779  0.3779  0.4445  0.4445  0.4025

  free energy =  -0.143613213480E+04  energy without entropy=  -0.143617027474E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4371(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0740
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3334: real time    3.3339
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4808: real time    3.5051

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3840132E-03  (-0.5516937E-03)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6747379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.1191  1.8666  1.8666  1.8528  1.7446  1.5827  1.3312  1.3312  1.0507  1.0507
  0.9401  0.8011  0.8011  0.6513  0.6513  0.6698  0.6698  0.5453  0.5453  0.5473
  0.5473  0.4355  0.4355  0.3420  0.3420  0.3212  0.3212  0.2960  0.2960  0.4121
  0.4121  0.4023  0.4023  0.3848  0.4212

  free energy =  -0.143613251881E+04  energy without entropy=  -0.143617103316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4371(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0782
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3331: real time    2.3333
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3986: real time    2.4395

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2441690E-04  (-0.6642791E-04)
 number of electron     895.9999903 magnetization 
 augmentation part      199.6747379 magnetization 

  free energy =  -0.143613254323E+04  energy without entropy=  -0.143617105065E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0340: real time    0.0340
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17510.48883-16934.28754-17010.73216  -252.20961  -499.98195  -199.35904
  Hartree  2313.21225  2737.97622  2718.46262  -190.84758  -374.64053  -132.03846
  E(xc)   -3991.18413 -3990.24896 -3990.10720    -1.06924    -0.98681     1.83321
  Local    2899.25132  1908.99117  1999.29636   446.40117   867.90672   324.75207
  n-local -2680.10272 -2680.10272 -2680.10272     0.00000     0.00000     0.00000
  augment  1408.50597  1408.50597  1408.50597     0.00000     0.00000     0.00000
  Kinetic 10509.33142 10493.79943 10503.23932   -11.44411     4.29043     0.68839
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.10619   -30.99791   -27.06927    -9.16937    -3.41214    -4.12382
  in kB     -19.25511   -22.01962   -19.22888    -6.51354    -2.42384    -2.92939
  external pressure =      -20.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.41 kB
  Total+kin.    -1.704      -0.162      -2.356      -5.136      -1.997      -2.885


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.13254323 eV

  energy  without entropy=    -1436.17105065  energy(sigma->0) =    -1436.14537904
 
 d Force = 0.3561942E+00[ 0.214E+00, 0.498E+00]  d Energy = 0.3555404E+00 0.654E-03
 d Force =-0.1743005E+01[-0.378E+01, 0.294E+00]  d Ewald  =-0.1742566E+01-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.132543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.733856 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5342: real time    0.6881
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4655.11       4579.88

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.3797: real time   15.8591


--------------------------------------- Iteration   4372(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0835
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6700: real time    3.6704
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8024: real time    3.8448

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.3292026E+00  (-0.3955150E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6638473 magnetization 

  free energy =  -0.143646172143E+04  energy without entropy=  -0.143649704816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4372(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0759
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6234: real time    3.6239
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7669: real time    3.7961

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8011655E-02  (-0.8697987E-02)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6598821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.1298  2.0119  1.8471  1.8471  1.6456  1.6456  1.2983  1.2983  1.0569  1.0569
  0.8648  0.8648  0.8634  0.8634  0.8346  0.7160  0.7160  0.5991  0.5991  0.4633
  0.4633  0.4803  0.4803  0.3439  0.3439  0.5232  0.3211  0.3211  0.2993  0.2993
  0.4050  0.4050  0.4199  0.4199  0.3910  0.3910  0.4225

  free energy =  -0.143646973309E+04  energy without entropy=  -0.143650526299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4372(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0659
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.3861: real time    3.3864
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5276: real time    3.5493

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3037891E-03  (-0.4804323E-03)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6607636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8106
  2.1198  2.0633  1.8649  1.8649  1.6508  1.6508  1.3248  1.3248  1.0523  1.0523
  0.9917  0.9917  0.8814  0.8526  0.8526  0.7142  0.7142  0.5847  0.5847  0.4813
  0.4813  0.4863  0.4863  0.3537  0.3537  0.4030  0.4030  0.3210  0.3210  0.3021
  0.3021  0.4360  0.4360  0.4814  0.3544  0.4226  0.4196  0.4196

  free energy =  -0.143647003688E+04  energy without entropy=  -0.143650551658E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4372(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0637
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1643: real time    2.1647
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2364: real time    2.2563

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2550322E-04  (-0.4804324E-04)
 number of electron     895.9999776 magnetization 
 augmentation part      199.6607636 magnetization 

  free energy =  -0.143647006238E+04  energy without entropy=  -0.143650547724E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0622: real time    0.0622
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1995: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0405: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17530.31530-16924.37910-16998.86975  -260.53593  -493.52277  -191.16027
  Hartree  2296.97007  2747.17959  2728.82575  -195.74684  -372.19532  -125.98738
  E(xc)   -3990.80915 -3989.81522 -3989.76981    -1.02551    -1.14793     1.84010
  Local    2935.00416  1888.63218  1976.51824   459.66493   859.25158   310.67079
  n-local -2679.59281 -2679.59281 -2679.59281     0.00000     0.00000     0.00000
  augment  1408.49044  1408.49044  1408.49044     0.00000     0.00000     0.00000
  Kinetic 10507.48585 10493.16109 10501.68089   -11.03084     4.57378     1.02659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.39822   -31.95531   -28.34852    -8.67419    -3.04067    -3.61017
  in kB     -20.17291   -22.69972   -20.13761    -6.16178    -2.15996    -2.56451
  external pressure =      -21.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.25 kB
  Total+kin.    -2.663      -0.891      -3.186      -4.845      -1.814      -2.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47006238 eV

  energy  without entropy=    -1436.50547724  energy(sigma->0) =    -1436.48186734
 
 d Force = 0.3382013E+00[ 0.195E+00, 0.482E+00]  d Energy = 0.3375192E+00 0.682E-03
 d Force =-0.1945037E+01[-0.400E+01, 0.111E+00]  d Ewald  =-0.1944556E+01-0.481E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.470062  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.071375 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5301: real time    0.6755
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36875.81 KBytes
  max/ min on nodes  :       4653.98       4579.03

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.2967: real time   15.6728


--------------------------------------- Iteration   4373(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0954
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7037: real time    3.7041
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8338: real time    3.8921

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3064141E+00  (-0.3868531E-02)
 number of electron     895.9999763 magnetization 
 augmentation part      199.6527245 magnetization 

  free energy =  -0.143677645097E+04  energy without entropy=  -0.143680417328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4373(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0732
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6272: real time    3.6276
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0622: real time    0.0626
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.7993

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8071284E-02  (-0.8716676E-02)
 number of electron     895.9999763 magnetization 
 augmentation part      199.6459392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1802  2.1077  1.8954  1.8954  1.4192  1.3454  1.2471  1.1431  1.0351  1.0351
  0.8313  0.8313  0.8565  0.8565  0.6107  0.6107  0.5930  0.5930  0.5481  0.5481
  0.3638  0.3638  0.3468  0.3468  0.4884  0.4884  0.3004  0.3004  0.4144  0.4144
  0.3756  0.3756  0.3773  0.4454  0.4312

  free energy =  -0.143678452226E+04  energy without entropy=  -0.143681240500E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4373(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0740
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.3784: real time    3.3787
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0621
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5251: real time    3.5487

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2759068E-03  (-0.4614129E-03)
 number of electron     895.9999763 magnetization 
 augmentation part      199.6472447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.1243  2.1243  1.9223  1.9223  1.4157  1.3379  1.3379  1.1810  1.0668  1.0668
  0.9155  0.9155  0.8673  0.8673  0.6009  0.6009  0.6004  0.6004  0.5240  0.5240
  0.3632  0.3632  0.3894  0.3894  0.3654  0.3654  0.3117  0.3117  0.4684  0.4684
  0.4861  0.4861  0.3840  0.3840  0.4260  0.4260

  free energy =  -0.143678479816E+04  energy without entropy=  -0.143681279741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4373(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0752
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2266: real time    2.2269
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2986: real time    2.3301

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2880791E-04  (-0.4755162E-04)
 number of electron     895.9999763 magnetization 
 augmentation part      199.6472447 magnetization 

  free energy =  -0.143678482697E+04  energy without entropy=  -0.143681279917E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5620: real time    0.5621
    STRESS:  cpu time    0.2040: real time    0.2039
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17548.83511-16915.71113-16986.79276  -268.45673  -487.47218  -182.71351
  Hartree  2281.78792  2755.55551  2738.62195  -200.43704  -370.02898  -120.14573
  E(xc)   -3990.43160 -3989.40184 -3989.45537    -0.96359    -1.29711     1.82885
  Local    2968.44155  1870.28084  1954.20605   472.32595   851.21883   296.57398
  n-local -2679.15972 -2679.15972 -2679.15972     0.00000     0.00000     0.00000
  augment  1408.45472  1408.45472  1408.45472     0.00000     0.00000     0.00000
  Kinetic 10505.64173 10492.68293 10500.11076   -10.63720     4.91248     1.46968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.73198   -32.93017   -29.64584    -8.16861    -2.66696    -2.98673
  in kB     -21.12035   -23.39221   -21.05917    -5.80264    -1.89449    -2.12165
  external pressure =      -21.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -3.11 kB
  Total+kin.    -3.655      -1.665      -3.997      -4.539      -1.610      -1.999


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.78482697 eV

  energy  without entropy=    -1436.81279917  energy(sigma->0) =    -1436.79415104
 
 d Force = 0.3150928E+00[ 0.172E+00, 0.459E+00]  d Energy = 0.3147646E+00 0.328E-03
 d Force =-0.2225235E+01[-0.430E+01,-0.152E+00]  d Ewald  =-0.2224772E+01-0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.784827  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.386140 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5297: real time    0.6360
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36881.44 KBytes
  max/ min on nodes  :       4654.69       4581.14

    ORTHCH:  cpu time    0.2524: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3869: real time   15.7362


--------------------------------------- Iteration   4374(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0691
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7438: real time    3.7442
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.9060

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2778791E+00  (-0.5367444E-02)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6375596 magnetization 

  free energy =  -0.143706267725E+04  energy without entropy=  -0.143708025200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4374(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0760
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6174: real time    3.6177
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0609
    MIXING:  cpu time    0.0072: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    3.7633: real time    3.8034

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9693837E-02  (-0.1032603E-01)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6314547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.1964  2.1579  1.9603  1.9603  1.4466  1.4466  1.4292  1.1605  1.1224  1.1224
  0.8989  0.8989  0.8695  0.7131  0.7131  0.8011  0.5545  0.5545  0.5467  0.5467
  0.5640  0.5640  0.5609  0.3793  0.3793  0.4126  0.4126  0.3517  0.3517  0.3078
  0.3078  0.4087  0.4087  0.3659  0.4423  0.4423  0.4024  0.4024

  free energy =  -0.143707237109E+04  energy without entropy=  -0.143709018337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4374(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0671
    SETDIJ:  cpu time    0.0245: real time    0.0276
     EDDAV:  cpu time    3.3921: real time    3.3925
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5376: real time    3.5603

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3937482E-03  (-0.5367946E-03)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6340066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2204  2.1282  1.9201  1.9201  1.4612  1.4612  1.4770  1.1625  1.1625  1.1013
  0.9183  0.9183  0.8208  0.8208  0.8890  0.7329  0.5522  0.5522  0.6401  0.6401
  0.5531  0.5531  0.3710  0.3710  0.4160  0.4160  0.3115  0.3115  0.3977  0.3977
  0.3773  0.3773  0.4268  0.4268  0.3478  0.4403  0.4403  0.4071  0.4071

  free energy =  -0.143707276484E+04  energy without entropy=  -0.143709027012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4374(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0732
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3451: real time    2.3467
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4197: real time    2.4488

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1388993E-04  (-0.5797282E-04)
 number of electron     895.9999750 magnetization 
 augmentation part      199.6340066 magnetization 

  free energy =  -0.143707277873E+04  energy without entropy=  -0.143709043916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0374: real time    0.0375
    FORNL :  cpu time    0.5631: real time    0.5632
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17565.88731-16908.13126-16974.75095  -275.79790  -482.03406  -174.03669
  Hartree  2267.67843  2763.37028  2748.32347  -204.41163  -368.17669  -114.40363
  E(xc)   -3990.05564 -3989.01347 -3989.17156    -0.88975    -1.42853     1.80705
  Local    2999.42699  1853.55478  1932.10912   483.61015   844.03154   282.43136
  n-local -2678.82762 -2678.82762 -2678.82762     0.00000     0.00000     0.00000
  augment  1408.37819  1408.37819  1408.37819     0.00000     0.00000     0.00000
  Kinetic 10503.83293 10492.38594 10498.63211   -10.23621     5.28215     1.96942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.08552   -33.91462   -30.93872    -7.72534    -2.32559    -2.23249
  in kB     -22.08185   -24.09153   -21.97757    -5.48776    -1.65200    -1.58587
  external pressure =      -22.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -3.97 kB
  Total+kin.    -4.664      -2.472      -4.779      -4.264      -1.411      -1.438


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.07277873 eV

  energy  without entropy=    -1437.09043916  energy(sigma->0) =    -1437.07866554
 
 d Force = 0.2882433E+00[ 0.144E+00, 0.432E+00]  d Energy = 0.2879518E+00 0.291E-03
 d Force =-0.2569715E+01[-0.466E+01,-0.483E+00]  d Ewald  =-0.2569289E+01-0.426E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1147


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.072779  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.674091 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5345: real time    0.6376
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36889.45 KBytes
  max/ min on nodes  :       4652.02       4582.69

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5536: real time   15.8880


--------------------------------------- Iteration   4375(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1201
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7544: real time    3.7548
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8806: real time    3.9654

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2469171E+00  (-0.7010480E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.6228631 magnetization 

  free energy =  -0.143731968198E+04  energy without entropy=  -0.143732568690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4375(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0836
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6496: real time    3.6499
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7923: real time    3.8272

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1089251E-01  (-0.1159648E-01)
 number of electron     895.9999708 magnetization 
 augmentation part      199.6228530 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.3067  2.0038  2.0038  1.9529  1.4145  1.4145  1.1969  1.0510  1.0510  1.0325
  1.0325  0.8550  0.8550  0.7266  0.7266  0.6217  0.6217  0.7214  0.4723  0.4723
  0.3130  0.3130  0.2720  0.3790  0.3790  0.3547  0.3547  0.4930  0.4930  0.4518
  0.4518  0.3362  0.4778  0.3925  0.4164  0.4252

  free energy =  -0.143733057449E+04  energy without entropy=  -0.143733673322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4375(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0710
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4482: real time    3.4489
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5931: real time    3.6154

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4431963E-03  (-0.6023749E-03)
 number of electron     895.9999708 magnetization 
 augmentation part      199.6205831 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7986
  2.3062  2.0029  2.0029  1.9592  1.4067  1.4067  1.1840  1.1840  1.0816  1.0816
  0.9398  0.9398  0.8621  0.8156  0.8156  0.7078  0.4834  0.4834  0.5641  0.5641
  0.5649  0.3252  0.3252  0.2920  0.3142  0.3142  0.4172  0.4172  0.3248  0.4029
  0.4029  0.4490  0.4490  0.4586  0.4586  0.3917  0.4486

  free energy =  -0.143733101769E+04  energy without entropy=  -0.143733715529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4375(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0674
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3693: real time    2.3720
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4424: real time    2.4675

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3869236E-04  (-0.6106452E-04)
 number of electron     895.9999708 magnetization 
 augmentation part      199.6205831 magnetization 

  free energy =  -0.143733105638E+04  energy without entropy=  -0.143733721411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17581.33359-16901.47153-16963.00252  -282.39269  -477.39297  -165.15087
  Hartree  2254.84974  2770.82147  2757.78363  -208.08884  -367.00657  -108.79724
  E(xc)   -3989.68071 -3988.64733 -3988.91150    -0.80443    -1.53939     1.77151
  Local    3027.67876  1838.23544  1910.72215   493.83548   838.28235   268.29971
  n-local -2678.60351 -2678.60351 -2678.60351     0.00000     0.00000     0.00000
  augment  1408.28534  1408.28534  1408.28534     0.00000     0.00000     0.00000
  Kinetic 10502.08597 10492.27170 10497.26632    -9.83491     5.67044     2.50749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.34948   -34.73989   -32.09157    -7.28541    -1.98615    -1.36941
  in kB     -22.97972   -24.67777   -22.79651    -5.17525    -1.41088    -0.97277
  external pressure =      -23.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -4.75 kB
  Total+kin.    -5.612      -3.189      -5.438      -3.977      -1.195      -0.810


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.33105638 eV

  energy  without entropy=    -1437.33721411  energy(sigma->0) =    -1437.33310896
 
 d Force = 0.2586273E+00[ 0.115E+00, 0.402E+00]  d Energy = 0.2582777E+00 0.350E-03
 d Force =-0.2962430E+01[-0.506E+01,-0.864E+00]  d Ewald  =-0.2962064E+01-0.366E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1382


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.331056  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.932369 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5323: real time    0.9874
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36884.81 KBytes
  max/ min on nodes  :       4649.06       4583.53

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6731: real time   16.4320


--------------------------------------- Iteration   4376(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7116: real time    3.7122
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8445: real time    3.8778

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2162817E+00  (-0.6617930E-02)
 number of electron     895.9999679 magnetization 
 augmentation part      199.6131367 magnetization 

  free energy =  -0.143754729941E+04  energy without entropy=  -0.143754252902E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4376(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0791
    SETDIJ:  cpu time    0.0246: real time    0.0257
     EDDAV:  cpu time    3.6103: real time    3.6107
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7563: real time    3.7867

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1005415E-01  (-0.1071472E-01)
 number of electron     895.9999679 magnetization 
 augmentation part      199.6112442 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7982
  2.3187  1.9951  1.9951  1.9938  1.4369  1.4369  1.4108  1.1575  1.1575  1.0221
  1.0221  0.8967  0.8967  0.8484  0.8484  0.7496  0.5557  0.5557  0.3210  0.3210
  0.5792  0.5792  0.4384  0.4384  0.5647  0.5647  0.2799  0.4164  0.4164  0.3379
  0.3379  0.3477  0.3477  0.4283  0.4283  0.3810  0.4401  0.4401  0.4260

  free energy =  -0.143755735357E+04  energy without entropy=  -0.143755245214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4376(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0697
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.3652: real time    3.3656
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0587: real time    0.0669
    MIXING:  cpu time    0.0071: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4923: real time    3.5376

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4283603E-03  (-0.5531401E-03)
 number of electron     895.9999679 magnetization 
 augmentation part      199.6108837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.3129  2.0030  2.0030  1.3945  1.3945  1.3402  1.1280  1.1280  1.1316  1.1316
  0.9468  0.9468  0.6629  0.6629  0.6402  0.6402  0.6063  0.6063  0.4683  0.4683
  0.3927  0.3927  0.2885  0.2885  0.3799  0.3799  0.5122  0.5122  0.2889  0.4318
  0.4318  0.3409  0.3540  0.3726  0.4321

  free energy =  -0.143755778193E+04  energy without entropy=  -0.143755315932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4376(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0647: real time    0.0975
    SETDIJ:  cpu time    0.0244: real time    0.0261
     EDDAV:  cpu time    2.2483: real time    2.2485
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3397: real time    2.3744

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2866399E-04  (-0.5801916E-04)
 number of electron     895.9999679 magnetization 
 augmentation part      199.6108837 magnetization 

  free energy =  -0.143755781059E+04  energy without entropy=  -0.143755319076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5570: real time    0.5572
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17595.05699-16895.55515-16951.80675  -288.08838  -473.71023  -156.08140
  Hartree  2243.67242  2777.79980  2766.67378  -210.99721  -366.36215  -103.65304
  E(xc)   -3989.31366 -3988.31215 -3988.67876    -0.70638    -1.62707     1.72443
  Local    3052.66205  1824.25305  1890.60506   502.34850   833.98893   254.56601
  n-local -2678.48837 -2678.48837 -2678.48837     0.00000     0.00000     0.00000
  augment  1408.18408  1408.18408  1408.18408     0.00000     0.00000     0.00000
  Kinetic 10500.39509 10492.28875 10496.03086    -9.43951     6.04337     3.03476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.57685   -35.46147   -33.11158    -6.88299    -1.66715    -0.40924
  in kB     -23.85159   -25.19034   -23.52108    -4.88939    -1.18427    -0.29071
  external pressure =      -24.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.46 kB
  Total+kin.    -6.534      -3.851      -5.985      -3.700      -0.980      -0.126


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.55781059 eV

  energy  without entropy=    -1437.55319076  energy(sigma->0) =    -1437.55627065
 
 d Force = 0.2274868E+00[ 0.842E-01, 0.371E+00]  d Energy = 0.2267542E+00 0.733E-03
 d Force =-0.3388864E+01[-0.549E+01,-0.128E+01]  d Ewald  =-0.3388598E+01-0.265E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1750


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.557811  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.159123 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5345: real time    0.6757
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36875.95 KBytes
  max/ min on nodes  :       4645.27       4583.95

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.3739: real time   15.8456


--------------------------------------- Iteration   4377(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0990
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7514: real time    3.7517
       DOS:  cpu time    0.0021: real time    0.0075
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0025: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.8782: real time    3.9487

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1846056E+00  (-0.5734926E-02)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6038553 magnetization 

  free energy =  -0.143774238755E+04  energy without entropy=  -0.143772817273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4377(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0801
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6476: real time    3.6581
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8328

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9245287E-02  (-0.9872682E-02)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6005326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.3194  1.9977  1.9977  1.6588  1.3206  1.3206  1.1312  1.1312  1.1698  1.1698
  0.9909  0.9909  0.7985  0.7985  0.6778  0.6778  0.5054  0.5054  0.5865  0.5865
  0.3727  0.3727  0.4766  0.4766  0.3148  0.3148  0.3842  0.3842  0.3008  0.4970
  0.4970  0.3261  0.3515  0.3778  0.4273  0.4273  0.4475

  free energy =  -0.143775163284E+04  energy without entropy=  -0.143773732291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4377(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0614: real time    0.0909
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.2935: real time    3.2938
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4489: real time    3.4795

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.3653624E-03  (-0.4967140E-03)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6014539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.3443  2.0209  2.0209  1.6281  1.3170  1.3170  1.2711  1.1250  1.1250  1.1285
  1.0387  1.0387  0.8267  0.8267  0.6931  0.6931  0.5327  0.5327  0.4963  0.4963
  0.3781  0.3781  0.5890  0.5890  0.4630  0.4630  0.4044  0.4044  0.3122  0.3122
  0.3146  0.3146  0.3272  0.4305  0.4305  0.4463  0.4463  0.3845

  free energy =  -0.143775199820E+04  energy without entropy=  -0.143773784975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4377(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0588: real time    0.0827
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    2.2739: real time    2.2741
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3607: real time    2.3854

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2905637E-04  (-0.5293847E-04)
 number of electron     895.9999613 magnetization 
 augmentation part      199.6014539 magnetization 

  free energy =  -0.143775202726E+04  energy without entropy=  -0.143773786743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0648: real time    0.0651
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17606.96520-16890.20332-16941.41730  -292.74829  -471.11663  -146.86113
  Hartree  2233.78762  2784.52552  2774.83153  -213.21393  -366.28702   -98.86183
  E(xc)   -3988.95720 -3988.00701 -3988.46607    -0.59394    -1.69109     1.66715
  Local    3074.63050  1811.18422  1872.14473   509.12455   831.30468   241.17325
  n-local -2678.49615 -2678.49615 -2678.49615     0.00000     0.00000     0.00000
  augment  1408.08764  1408.08764  1408.08764     0.00000     0.00000     0.00000
  Kinetic 10498.84615 10492.44714 10494.94014    -9.06193     6.36619     3.53120
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.69812   -36.09344   -34.00695    -6.49356    -1.42387     0.64864
  in kB     -24.64809   -25.63927   -24.15712    -4.61275    -1.01146     0.46077
  external pressure =      -24.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.09 kB
  Total+kin.    -7.381      -4.464      -6.430      -3.413      -0.807       0.614


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.75202726 eV

  energy  without entropy=    -1437.73786743  energy(sigma->0) =    -1437.74730732
 
 d Force = 0.1950391E+00[ 0.516E-01, 0.338E+00]  d Energy = 0.1942167E+00 0.822E-03
 d Force =-0.3833493E+01[-0.594E+01,-0.172E+01]  d Ewald  =-0.3833317E+01-0.176E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1285


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.752027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.353340 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5381: real time    0.6821
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4643.72       4584.09

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4619: real time   15.8946


--------------------------------------- Iteration   4378(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1008
    SETDIJ:  cpu time    0.0252: real time    0.0264
     EDDAV:  cpu time    3.7556: real time    3.7559
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8831: real time    3.9482

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1536505E+00  (-0.4823516E-02)
 number of electron     895.9999540 magnetization 
 augmentation part      199.5964526 magnetization 

  free energy =  -0.143790564872E+04  energy without entropy=  -0.143788288965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4378(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0804
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6715: real time    3.6718
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8131: real time    3.8469

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7704095E-02  (-0.8347384E-02)
 number of electron     895.9999540 magnetization 
 augmentation part      199.5933091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.3448  1.9460  1.9460  1.5826  1.3217  1.1433  1.1433  1.1329  0.9132  0.9132
  0.9073  0.8637  0.8637  0.6509  0.6509  0.6723  0.6723  0.4462  0.4462  0.3716
  0.3716  0.2849  0.2849  0.4554  0.4554  0.3393  0.3393  0.5477  0.4847  0.4847
  0.3906  0.3906  0.3659  0.3730  0.4514

  free energy =  -0.143791335282E+04  energy without entropy=  -0.143789082924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4378(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0965
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.3686: real time    3.3689
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5109: real time    3.5595

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2895593E-03  (-0.4268993E-03)
 number of electron     895.9999540 magnetization 
 augmentation part      199.5942170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7691
  2.3432  1.9635  1.9635  1.5690  1.3286  1.1326  1.1326  1.1460  0.9209  0.9209
  0.9423  0.9423  0.9509  0.6299  0.6299  0.6838  0.6838  0.5276  0.5276  0.4070
  0.4070  0.3586  0.3586  0.2776  0.2776  0.4225  0.4225  0.4833  0.4833  0.5100
  0.4455  0.3784  0.3784  0.3867  0.3867  0.3657

  free energy =  -0.143791364237E+04  energy without entropy=  -0.143789099513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4378(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.1082
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1462: real time    2.1465
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2090: real time    2.2835

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2501909E-04  (-0.4487228E-04)
 number of electron     895.9999540 magnetization 
 augmentation part      199.5942170 magnetization 

  free energy =  -0.143791366739E+04  energy without entropy=  -0.143789104204E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5616: real time    0.5619
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17616.99072-16885.23928-16932.07676  -296.25641  -469.70628  -137.53133
  Hartree  2225.72904  2790.57840  2781.69394  -214.60004  -366.96479   -94.49762
  E(xc)   -3988.60956 -3987.72676 -3988.27339    -0.47164    -1.73143     1.59923
  Local    3092.94701  1799.32341  1856.11008   513.89322   830.53188   228.22802
  n-local -2678.61510 -2678.61510 -2678.61510     0.00000     0.00000     0.00000
  augment  1408.00946  1408.00946  1408.00946     0.00000     0.00000     0.00000
  Kinetic 10497.43270 10492.72846 10494.01825    -8.67987     6.62494     3.97234
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.72865   -36.57288   -34.76500    -6.11474    -1.24568     1.77064
  in kB     -25.38014   -25.97984   -24.69560    -4.34366    -0.88488     1.25779
  external pressure =      -25.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.64 kB
  Total+kin.    -8.163      -4.978      -6.768      -3.114      -0.670       1.383


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.91366739 eV

  energy  without entropy=    -1437.89104204  energy(sigma->0) =    -1437.90612561
 
 d Force = 0.1619290E+00[ 0.188E-01, 0.305E+00]  d Energy = 0.1616401E+00 0.289E-03
 d Force =-0.4279106E+01[-0.639E+01,-0.217E+01]  d Ewald  =-0.4279034E+01-0.713E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.1498


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.913667  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.514980 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5312: real time    0.6318
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4643.58       4583.95

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3578: real time   15.8483


--------------------------------------- Iteration   4379(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.1119
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7175: real time    3.7179
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8462: real time    3.9194

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1222688E+00  (-0.4747405E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5910032 magnetization 

  free energy =  -0.143803591116E+04  energy without entropy=  -0.143800481568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4379(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0766
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6799: real time    3.6803
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8532

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7414429E-02  (-0.8140206E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5900074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.3479  1.9552  1.9552  1.6668  1.1690  1.1690  1.2541  1.2078  1.1229  1.1229
  1.0168  1.0168  0.9359  0.7181  0.7181  0.6024  0.6024  0.6419  0.6419  0.3721
  0.3721  0.4522  0.4522  0.3023  0.3023  0.3491  0.3491  0.5196  0.5196  0.4631
  0.4631  0.3752  0.3752  0.4499  0.4499  0.3598  0.3929  0.3929

  free energy =  -0.143804332559E+04  energy without entropy=  -0.143801214541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4379(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1063
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4355: real time    3.4360
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5655: real time    3.6364

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2601098E-03  (-0.4373586E-03)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5902959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.3538  1.9893  1.9893  1.5543  1.3710  1.1603  1.1603  1.2182  1.2182  1.0485
  1.0485  1.0815  1.0815  0.6763  0.6763  0.7317  0.7317  0.6466  0.6466  0.4465
  0.4465  0.4588  0.4588  0.5049  0.5049  0.2886  0.2886  0.3688  0.3688  0.4156
  0.4156  0.3556  0.3556  0.4543  0.4543  0.4403  0.3664  0.3664  0.3888

  free energy =  -0.143804358570E+04  energy without entropy=  -0.143801254035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4379(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0780
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3104: real time    2.3106
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3834: real time    2.4171

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1009959E-04  (-0.5328537E-04)
 number of electron     895.9999587 magnetization 
 augmentation part      199.5902959 magnetization 

  free energy =  -0.143804359580E+04  energy without entropy=  -0.143801238589E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17625.09174-16880.49029-16924.01251  -298.51791  -469.53502  -128.14230
  Hartree  2219.23830  2796.51309  2787.78241  -215.32128  -368.33281   -90.44157
  E(xc)   -3988.28375 -3987.47980 -3988.09944    -0.34025    -1.73878     1.52011
  Local    3107.82662  1787.97210  1842.19724   516.72923   831.74206   215.65646
  n-local -2678.83392 -2678.83392 -2678.83392     0.00000     0.00000     0.00000
  augment  1407.94011  1407.94011  1407.94011     0.00000     0.00000     0.00000
  Kinetic 10496.21711 10493.10817 10493.21869    -8.29428     6.76585     4.36099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.61874   -36.90202   -35.43890    -5.74449    -1.09869     2.95369
  in kB     -26.01242   -26.21365   -25.17431    -4.08065    -0.78046     2.09818
  external pressure =      -25.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.09 kB
  Total+kin.    -8.842      -5.392      -7.043      -2.800      -0.550       2.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.04359580 eV

  energy  without entropy=    -1438.01238589  energy(sigma->0) =    -1438.03319250
 
 d Force = 0.1300414E+00[-0.120E-01, 0.272E+00]  d Energy = 0.1299284E+00 0.113E-03
 d Force =-0.4712098E+01[-0.682E+01,-0.260E+01]  d Ewald  =-0.4712113E+01 0.145E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1670


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.043596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.644908 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5357: real time    0.6817
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4643.30       4582.83

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5708: real time   16.0859


--------------------------------------- Iteration   4380(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0689
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7567: real time    3.7571
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8830: real time    3.9152

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9129606E-01  (-0.5229589E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5871430 magnetization 

  free energy =  -0.143813488176E+04  energy without entropy=  -0.143809471545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4380(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0759
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6331: real time    3.6334
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7669: real time    3.8029

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8399388E-02  (-0.9074412E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5806804 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.2699  2.2699  1.8677  1.6305  1.3205  1.3205  1.2307  1.2307  1.1639  1.0556
  1.0556  0.7445  0.7445  0.7788  0.7039  0.6295  0.6295  0.5175  0.5175  0.4479
  0.4479  0.5322  0.5322  0.2785  0.3354  0.3354  0.3946  0.3946  0.4569  0.4569
  0.3395  0.3395  0.3931  0.3931  0.3849  0.3849

  free energy =  -0.143814328115E+04  energy without entropy=  -0.143810295269E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4380(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0737
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4217: real time    3.4222
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5668: real time    3.5921

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2766155E-03  (-0.5244141E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5810828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2698  2.2698  1.8933  1.5803  1.3088  1.3088  1.3390  1.3390  1.1660  1.0459
  1.0459  0.7386  0.7386  0.7811  0.7811  0.5958  0.5958  0.4394  0.4394  0.5256
  0.5256  0.5628  0.5628  0.3044  0.3044  0.3168  0.3168  0.4000  0.4000  0.4773
  0.4773  0.4600  0.3857  0.3857  0.3778  0.3778  0.4017

  free energy =  -0.143814355776E+04  energy without entropy=  -0.143810345040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4380(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0673
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2647: real time    2.2649
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3309: real time    2.3600

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.6272589E-05  (-0.6129763E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.5810828 magnetization 

  free energy =  -0.143814356404E+04  energy without entropy=  -0.143810331158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5641: real time    0.5644
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17631.25258-16875.79239-16917.42810  -299.45996  -470.61743  -118.75390
  Hartree  2213.85095  2802.50728  2792.91662  -214.97991  -370.26225   -86.89257
  E(xc)   -3988.01922 -3987.30716 -3987.97919    -0.20279    -1.72499     1.42819
  Local    3119.56795  1776.63002  1830.66069   517.13665   834.79989   203.68570
  n-local -2679.02614 -2679.02614 -2679.02614     0.00000     0.00000     0.00000
  augment  1407.77141  1407.77141  1407.77141     0.00000     0.00000     0.00000
  Kinetic 10495.11190 10493.53148 10492.47889    -7.88988     6.81459     4.67250
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.62721   -37.31697   -36.23730    -5.39590    -0.99019     4.13992
  in kB     -26.72879   -26.50842   -25.74146    -3.83302    -0.70339     2.94083
  external pressure =      -26.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.63 kB
  Total+kin.    -9.601      -5.869      -7.407      -2.481      -0.455       2.959


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.14356404 eV

  energy  without entropy=    -1438.10331158  energy(sigma->0) =    -1438.13014655
 
 d Force = 0.1003450E+00[-0.408E-01, 0.242E+00]  d Energy = 0.9996823E-01 0.377E-03
 d Force =-0.5121357E+01[-0.723E+01,-0.301E+01]  d Ewald  =-0.5121437E+01 0.795E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1376


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0061

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.143564  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.744877 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5338: real time    0.6581
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4642.88       4586.34

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4944: real time   15.8973


--------------------------------------- Iteration   4381(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0916
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6840: real time    3.6843
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8676

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6265728E-01  (-0.6237533E-02)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5714295 magnetization 

  free energy =  -0.143820621505E+04  energy without entropy=  -0.143815525352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4381(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0786
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.6071: real time    3.6075
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7506: real time    3.7848

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9476318E-02  (-0.1032686E-01)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5759144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.3009  2.3009  1.9483  1.9483  1.5065  1.5065  1.1839  1.1839  1.0910  1.0158
  1.0158  0.8347  0.8347  0.7106  0.7106  0.8690  0.6577  0.6577  0.6590  0.5187
  0.5187  0.4355  0.4355  0.2603  0.2603  0.5255  0.5255  0.3551  0.3551  0.3555
  0.3555  0.3975  0.3975  0.4539  0.4336  0.4336  0.3777  0.3993  0.3943

  free energy =  -0.143821569137E+04  energy without entropy=  -0.143816489524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4381(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0893
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4268: real time    3.4272
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5841: real time    3.6134

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3631773E-03  (-0.5846792E-03)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5760213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.2042  2.2042  2.2213  1.8823  1.4442  1.4442  1.2361  1.2361  0.9702  0.9702
  0.7471  0.7471  0.7289  0.7289  0.6610  0.6610  0.6034  0.6034  0.4580  0.4580
  0.2111  0.4869  0.4869  0.5287  0.2758  0.3322  0.3322  0.3822  0.3822  0.3960
  0.3960  0.4152  0.4152  0.3664  0.3664

  free energy =  -0.143821605454E+04  energy without entropy=  -0.143816549214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4381(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0706
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2361: real time    2.2364
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3123: real time    2.3350

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1862601E-04  (-0.6153699E-04)
 number of electron     895.9999825 magnetization 
 augmentation part      199.5760213 magnetization 

  free energy =  -0.143821607317E+04  energy without entropy=  -0.143816548926E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5598: real time    0.5600
    STRESS:  cpu time    0.2016: real time    0.2016
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17635.48366-16870.98949-16912.50157  -299.03203  -472.92812  -109.43788
  Hartree  2210.69126  2808.18546  2796.54410  -213.96863  -372.89111   -83.69999
  E(xc)   -3987.77581 -3987.15475 -3987.86710    -0.06271    -1.68609     1.32630
  Local    3127.17382  1765.74158  1822.37597   515.46985   839.84957   192.24064
  n-local -2679.28328 -2679.28328 -2679.28328     0.00000     0.00000     0.00000
  augment  1407.63971  1407.63971  1407.63971     0.00000     0.00000     0.00000
  Kinetic 10494.26891 10494.02969 10491.87676    -7.44242     6.76519     4.91052
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.40054   -37.46256   -36.84690    -5.03593    -0.89055     5.33959
  in kB     -27.27814   -26.61184   -26.17450    -3.57731    -0.63261     3.79302
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.99 kB
  Total+kin.   -10.187      -6.154      -7.642      -2.133      -0.368       3.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.21607317 eV

  energy  without entropy=    -1438.16548926  energy(sigma->0) =    -1438.19921187
 
 d Force = 0.7296805E-01[-0.674E-01, 0.213E+00]  d Energy = 0.7250913E-01 0.459E-03
 d Force =-0.5498544E+01[-0.760E+01,-0.339E+01]  d Ewald  =-0.5498661E+01 0.117E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1661


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.216073  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.817386 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5267: real time    0.6635
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4636.97       4586.48

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4153: real time   15.8876


--------------------------------------- Iteration   4382(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0700
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7480: real time    3.7485
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8793: real time    3.9119

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3758613E-01  (-0.6755198E-02)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5752673 magnetization 

  free energy =  -0.143825364068E+04  energy without entropy=  -0.143819195708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4382(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0898
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6132: real time    3.6136
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7590: real time    3.7998

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9925568E-02  (-0.1058226E-01)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5726538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2253  2.2253  2.2051  1.8147  1.5664  1.3169  1.3169  1.3143  1.0597  1.0597
  0.8041  0.8041  0.7817  0.7817  0.5451  0.5451  0.3756  0.3756  0.6097  0.6097
  0.2091  0.5237  0.5237  0.5787  0.5787  0.5236  0.3222  0.3222  0.2893  0.4357
  0.4357  0.3618  0.3618  0.4030  0.4030  0.4141  0.3734

  free energy =  -0.143826356625E+04  energy without entropy=  -0.143820183664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4382(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0749
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4629: real time    3.4634
       DOS:  cpu time    0.0020: real time    2.0414
    CHARGE:  cpu time    0.0590: real time    0.0631
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6093: real time    5.6757

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4043431E-03  (-0.6050674E-03)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5734551 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.2311  2.2311  2.2118  1.8226  1.5685  1.3083  1.3083  1.3245  1.1466  1.1466
  0.9245  0.9245  0.7517  0.7517  0.5892  0.5892  0.6370  0.6370  0.4130  0.4130
  0.5923  0.5376  0.5376  0.2149  0.4363  0.4363  0.3100  0.3100  0.2835  0.4709
  0.4709  0.3567  0.3567  0.3986  0.3986  0.3703  0.4224  0.4107

  free energy =  -0.143826397059E+04  energy without entropy=  -0.143820233529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4382(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0759
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3166: real time    2.3169
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3923: real time    2.4206

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3473500E-04  (-0.6923272E-04)
 number of electron     895.9999917 magnetization 
 augmentation part      199.5734551 magnetization 

  free energy =  -0.143826400532E+04  energy without entropy=  -0.143820220962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5530: real time    0.5533
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0636: real time    0.0636
    FORHAR:  cpu time    0.0402: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17637.81454-16865.93720-16909.38409  -297.20581  -476.40171  -100.27667
  Hartree  2208.82687  2814.10979  2799.00355  -212.05045  -376.28326   -81.06324
  E(xc)   -3987.55919 -3987.03361 -3987.76866     0.07928    -1.62922     1.21560
  Local    3131.61404  1754.52913  1817.09638   511.45734   846.86447   181.60859
  n-local -2679.61645 -2679.61645 -2679.61645     0.00000     0.00000     0.00000
  augment  1407.53235  1407.53235  1407.53235     0.00000     0.00000     0.00000
  Kinetic 10493.63326 10494.60707 10491.36680    -6.94616     6.65314     5.07133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.01513   -37.44040   -37.40159    -4.66580    -0.79658     6.55561
  in kB     -27.71472   -26.59610   -26.56852    -3.31439    -0.56586     4.65683
  external pressure =      -26.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.27 kB
  Total+kin.   -10.655      -6.314      -7.848      -1.761      -0.287       4.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.26400532 eV

  energy  without entropy=    -1438.20220962  energy(sigma->0) =    -1438.24340676
 
 d Force = 0.4849204E-01[-0.907E-01, 0.188E+00]  d Energy = 0.4793215E-01 0.560E-03
 d Force =-0.5838980E+01[-0.794E+01,-0.374E+01]  d Ewald  =-0.5839124E+01 0.144E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1722


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.264005  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.865318 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5364: real time    0.6876
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4632.19       4588.17

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5782: real time   19.9939


--------------------------------------- Iteration   4383(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0820
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7322: real time    3.7326
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0026: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    3.8705: real time    3.9136

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1593437E-01  (-0.7019708E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5739227 magnetization 

  free energy =  -0.143827990496E+04  energy without entropy=  -0.143820681414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4383(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0758: real time    0.1156
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6079: real time    3.6084
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0679: real time    0.0680
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8258

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9804753E-02  (-0.1045650E-01)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5700587 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2525  2.0179  1.8786  1.8786  1.5871  1.5871  1.2038  1.2038  1.2045  0.8716
  0.8716  0.7905  0.7905  0.5431  0.5431  0.6002  0.6002  0.1594  0.5090  0.5090
  0.3483  0.3483  0.5524  0.4869  0.4869  0.3006  0.3006  0.3620  0.3620  0.3904
  0.3904  0.4440  0.4440  0.3603  0.3433

  free energy =  -0.143828970971E+04  energy without entropy=  -0.143821699182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4383(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0885
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.5184: real time    3.5200
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0626
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6611: real time    3.7074

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4620386E-03  (-0.5966659E-03)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5700016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.2421  2.0574  1.8528  1.8528  1.5697  1.5697  1.2218  1.2218  1.1676  1.1676
  0.8153  0.8153  0.7841  0.5698  0.5698  0.5478  0.5478  0.6047  0.6047  0.1517
  0.3317  0.3317  0.5515  0.4721  0.4721  0.4167  0.4167  0.3068  0.3068  0.3574
  0.3574  0.4572  0.3758  0.3758  0.3601  0.3882

  free energy =  -0.143829017175E+04  energy without entropy=  -0.143821743666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4383(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.0907
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3396: real time    2.3401
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4235: real time    2.4571

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2332407E-04  (-0.7031351E-04)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5700016 magnetization 

  free energy =  -0.143829019507E+04  energy without entropy=  -0.143821741834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.2013: real time    0.2014
    FORCOR:  cpu time    0.0635: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17638.29494-16860.50434-16908.19693  -293.97253  -480.93605   -91.36341
  Hartree  2208.38322  2820.08558  2800.10836  -209.18091  -380.15696   -78.99358
  E(xc)   -3987.37521 -3986.95244 -3987.69113     0.22399    -1.56607     1.09987
  Local    3132.72727  1742.97271  1815.09735   505.06872   855.40203   171.85941
  n-local -2679.92839 -2679.92839 -2679.92839     0.00000     0.00000     0.00000
  augment  1407.43220  1407.43220  1407.43220     0.00000     0.00000     0.00000
  Kinetic 10493.18722 10495.23206 10490.93195    -6.40953     6.53378     5.13954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.50012   -37.29411   -37.87807    -4.27025    -0.72326     7.74183
  in kB     -28.05923   -26.49217   -26.90700    -3.03341    -0.51378     5.49947
  external pressure =      -27.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.47 kB
  Total+kin.   -11.024      -6.376      -8.013      -1.353      -0.228       5.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.29019507 eV

  energy  without entropy=    -1438.21741834  energy(sigma->0) =    -1438.26593616
 
 d Force = 0.2677756E-01[-0.112E+00, 0.165E+00]  d Energy = 0.2618975E-01 0.588E-03
 d Force =-0.6139732E+01[-0.824E+01,-0.404E+01]  d Ewald  =-0.6139880E+01 0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.2030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.290195  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.891508 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5350: real time    0.6771
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4629.52       4587.05

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7042: real time   16.1861


--------------------------------------- Iteration   4384(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8289: real time    3.8293
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9543: real time    3.9847

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.5078257E-02  (-0.9836155E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.5696458 magnetization 

  free energy =  -0.143828509349E+04  energy without entropy=  -0.143820263986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4384(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0945
    SETDIJ:  cpu time    0.0240: real time    0.0242
     EDDAV:  cpu time    3.6260: real time    3.6263
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7716: real time    3.8144

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1134778E-01  (-0.1195520E-01)
 number of electron     895.9999839 magnetization 
 augmentation part      199.5694862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.3238  2.1047  1.8923  1.8923  1.5143  1.5143  1.4948  1.2169  1.2169  1.0253
  1.0253  0.8016  0.8016  0.5999  0.5999  0.5331  0.5331  0.6140  0.6140  0.3431
  0.3431  0.4337  0.4337  0.1878  0.5618  0.4911  0.4911  0.3613  0.3613  0.4699
  0.4699  0.3069  0.3069  0.3141  0.3670  0.3670  0.3808  0.4395

  free energy =  -0.143829644127E+04  energy without entropy=  -0.143821397265E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4384(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0736
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5443: real time    3.5446
       DOS:  cpu time    0.0019: real time    0.0061
    CHARGE:  cpu time    0.0586: real time    0.0600
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.6729: real time    3.7160

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5440828E-03  (-0.6587625E-03)
 number of electron     895.9999839 magnetization 
 augmentation part      199.5698976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7761
  2.3258  2.0647  1.9018  1.9018  1.5109  1.5109  1.5004  1.2224  1.2224  1.0240
  1.0240  0.8026  0.8026  0.6786  0.6786  0.4727  0.4727  0.6197  0.6197  0.3124
  0.3124  0.4966  0.4966  0.2167  0.5616  0.4495  0.4495  0.4721  0.4721  0.3611
  0.3611  0.3107  0.3107  0.3182  0.3664  0.3664  0.3795  0.4617  0.4369

  free energy =  -0.143829698535E+04  energy without entropy=  -0.143821457201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4384(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0802
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3215: real time    2.3217
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3992: real time    2.4299

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5475562E-04  (-0.7357738E-04)
 number of electron     895.9999839 magnetization 
 augmentation part      199.5698976 magnetization 

  free energy =  -0.143829704011E+04  energy without entropy=  -0.143821458224E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17636.98760-16854.57588-16909.03384  -289.34288  -486.39313   -82.80108
  Hartree  2209.35423  2826.26213  2799.58144  -205.43936  -384.48026   -77.34515
  E(xc)   -3987.22130 -3986.89839 -3987.62760     0.36541    -1.49334     0.98336
  Local    3130.63755  1730.86743  1816.80478   496.38902   865.35089   162.92986
  n-local -2680.25880 -2680.25880 -2680.25880     0.00000     0.00000     0.00000
  augment  1407.36530  1407.36530  1407.36530     0.00000     0.00000     0.00000
  Kinetic 10492.96258 10495.87468 10490.57996    -5.81900     6.40642     5.10811
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.77952   -36.99500   -38.22023    -3.84681    -0.60942     8.87510
  in kB     -28.25771   -26.27970   -27.15006    -2.73261    -0.43291     6.30450
  external pressure =      -27.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.55 kB
  Total+kin.   -11.241      -6.315      -8.100      -0.913      -0.149       5.897


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.29704011 eV

  energy  without entropy=    -1438.21458224  energy(sigma->0) =    -1438.26955415
 
 d Force = 0.7249555E-02[-0.131E+00, 0.146E+00]  d Energy = 0.6845035E-02 0.405E-03
 d Force =-0.6398792E+01[-0.849E+01,-0.430E+01]  d Ewald  =-0.6398938E+01 0.146E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1595


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.297040  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.898353 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5337: real time    0.7180
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36843.47 KBytes
  max/ min on nodes  :       4627.69       4581.70

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7473: real time   16.2397


--------------------------------------- Iteration   4385(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.1069
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8305: real time    3.8317
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.9610: real time    4.0299

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2151812E-01  (-0.9228845E-02)
 number of electron     895.9999727 magnetization 
 augmentation part      199.5724077 magnetization 

  free energy =  -0.143827546723E+04  energy without entropy=  -0.143818585396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4385(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0758
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    3.5806: real time    3.5809
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7107: real time    3.7505

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1080009E-01  (-0.1142915E-01)
 number of electron     895.9999727 magnetization 
 augmentation part      199.5685583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.2887  2.1893  1.8830  1.6286  1.6286  1.3121  1.3121  1.1858  1.1858  0.8865
  0.8865  0.8095  0.8095  0.5493  0.5493  0.5562  0.5562  0.3918  0.3918  0.5873
  0.2465  0.2465  0.4930  0.4930  0.4476  0.4476  0.3542  0.3542  0.3136  0.3136
  0.5186  0.3663  0.3663  0.4348  0.4348  0.4782

  free energy =  -0.143828626733E+04  energy without entropy=  -0.143819676306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4385(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0902
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5233: real time    3.5236
       DOS:  cpu time    0.0021: real time    0.0044
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6522: real time    3.7108

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5216736E-03  (-0.6809936E-03)
 number of electron     895.9999727 magnetization 
 augmentation part      199.5694256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.2886  2.1607  1.8600  1.6390  1.6390  1.3461  1.3461  1.2100  1.2100  0.9704
  0.9704  0.8179  0.8179  0.5589  0.5589  0.5758  0.5758  0.3845  0.3845  0.4981
  0.4981  0.5836  0.2664  0.2664  0.3581  0.3581  0.3051  0.3051  0.4479  0.4479
  0.5083  0.5083  0.5125  0.3677  0.3677  0.4421  0.4364

  free energy =  -0.143828678900E+04  energy without entropy=  -0.143819730522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4385(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0803
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3925: real time    2.3928
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4665: real time    2.5010

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3954827E-04  (-0.9041311E-04)
 number of electron     895.9999727 magnetization 
 augmentation part      199.5694256 magnetization 

  free energy =  -0.143828682855E+04  energy without entropy=  -0.143819733743E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2040: real time    0.2041
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17633.96758-16848.05247-16911.95936  -283.34437  -492.60465   -74.69921
  Hartree  2211.57752  2832.80377  2797.56688  -200.84754  -389.25756   -76.15023
  E(xc)   -3987.09958 -3986.87339 -3987.58270     0.49843    -1.42258     0.87089
  Local    3125.52622  1717.86377  1822.04649   485.43112   876.48884   154.93001
  n-local -2680.60772 -2680.60772 -2680.60772     0.00000     0.00000     0.00000
  augment  1407.31459  1407.31459  1407.31459     0.00000     0.00000     0.00000
  Kinetic 10492.94811 10496.52955 10490.28184    -5.18226     6.31322     4.95080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.93992   -36.65339   -38.57146    -3.44462    -0.48273     9.90226
  in kB     -28.37165   -26.03703   -27.39955    -2.44692    -0.34291     7.03415
  external pressure =      -27.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.60 kB
  Total+kin.   -11.369      -6.205      -8.215      -0.478      -0.069       6.486


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.28682855 eV

  energy  without entropy=    -1438.19733743  energy(sigma->0) =    -1438.25699818
 
 d Force =-0.1010558E-01[-0.148E+00, 0.128E+00]  d Energy =-0.1021156E-01 0.106E-03
 d Force =-0.6617753E+01[-0.871E+01,-0.453E+01]  d Ewald  =-0.6617879E+01 0.126E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1348


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.286829  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.888141 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5376: real time    0.6637
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36847.12 KBytes
  max/ min on nodes  :       4629.66       4582.97

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7544: real time   16.2516


--------------------------------------- Iteration   4386(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0849
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7527: real time    3.7531
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8836: real time    3.9272

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3668715E-01  (-0.8259213E-02)
 number of electron     895.9999584 magnetization 
 augmentation part      199.5724723 magnetization 

  free energy =  -0.143825010185E+04  energy without entropy=  -0.143815694751E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4386(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6110: real time    3.6114
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7487: real time    3.7786

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1036595E-01  (-0.1101563E-01)
 number of electron     895.9999584 magnetization 
 augmentation part      199.5707455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.3317  2.1249  1.8137  1.8137  1.4872  1.4872  1.3702  1.3702  1.1096  1.0477
  1.0477  0.5682  0.5682  0.8364  0.8364  0.7534  0.7534  0.5877  0.5877  0.4066
  0.4066  0.5835  0.5285  0.5285  0.2533  0.2533  0.3656  0.3656  0.3071  0.3071
  0.4638  0.4638  0.4150  0.4150  0.3536  0.3736  0.4388  0.4278  0.4278

  free energy =  -0.143826046780E+04  energy without entropy=  -0.143816728757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4386(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0841
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4691: real time    3.4695
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6134: real time    3.6490

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4979782E-03  (-0.6578580E-03)
 number of electron     895.9999584 magnetization 
 augmentation part      199.5706100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.1943  2.1943  1.7533  1.6961  1.6961  1.3555  1.1589  1.1589  1.0199  0.9559
  0.9559  0.7477  0.7477  0.5592  0.5592  0.5682  0.5682  0.4182  0.4182  0.5762
  0.5762  0.5667  0.2584  0.2584  0.4169  0.4169  0.3051  0.3051  0.3542  0.3542
  0.4589  0.4274  0.4274  0.3966  0.3681

  free energy =  -0.143826096578E+04  energy without entropy=  -0.143816779248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4386(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3504: real time    2.3507
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4254: real time    2.4512

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4102236E-04  (-0.8543921E-04)
 number of electron     895.9999584 magnetization 
 augmentation part      199.5706100 magnetization 

  free energy =  -0.143826100680E+04  energy without entropy=  -0.143816785642E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0605: real time    0.0605
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17629.31497-16840.85788-16917.00982  -276.02076  -499.37797   -67.17058
  Hartree  2215.23041  2839.83402  2794.10927  -195.73267  -394.30893   -75.35627
  E(xc)   -3987.02854 -3986.88588 -3987.56870     0.62367    -1.35336     0.76433
  Local    3117.28652  1703.78535  1830.82743   472.59583   888.51782   147.82807
  n-local -2680.88524 -2680.88524 -2680.88524     0.00000     0.00000     0.00000
  augment  1407.23771  1407.23771  1407.23771     0.00000     0.00000     0.00000
  Kinetic 10493.10145 10497.11878 10489.98919    -4.49424     6.24348     4.71247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.00415   -36.28463   -38.93164    -3.02818    -0.27896    10.77803
  in kB     -28.41728   -25.77509   -27.65541    -2.15109    -0.19816     7.65626
  external pressure =      -27.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.61 kB
  Total+kin.   -11.426      -6.053      -8.361      -0.028       0.054       6.960


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.26100680 eV

  energy  without entropy=    -1438.16785642  energy(sigma->0) =    -1438.22995668
 
 d Force =-0.2562205E-01[-0.163E+00, 0.112E+00]  d Energy =-0.2582175E-01 0.200E-03
 d Force =-0.6796957E+01[-0.889E+01,-0.471E+01]  d Ewald  =-0.6797044E+01 0.867E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1394


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.261007  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.862319 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5273: real time    0.6610
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4631.62       4583.25

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6216: real time   16.0334


--------------------------------------- Iteration   4387(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0824
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7904: real time    3.7907
       DOS:  cpu time    0.0022: real time    0.0031
    CHARGE:  cpu time    0.0581: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9164: real time    3.9628

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5099288E-01  (-0.8392225E-02)
 number of electron     895.9999460 magnetization 
 augmentation part      199.5730365 magnetization 

  free energy =  -0.143820997290E+04  energy without entropy=  -0.143811681869E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4387(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0979
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6382: real time    3.6385
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7739: real time    3.8313

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1023546E-01  (-0.1098235E-01)
 number of electron     895.9999459 magnetization 
 augmentation part      199.5689100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.1832  2.1832  1.7592  1.7592  1.5617  1.5617  1.3117  1.3117  1.1021  0.9804
  0.9804  0.7701  0.7701  0.5586  0.5586  0.5808  0.5808  0.6455  0.4029  0.4029
  0.5635  0.5635  0.5833  0.5300  0.4504  0.4504  0.2592  0.2592  0.2791  0.4368
  0.4368  0.3491  0.3491  0.3298  0.3779  0.3779  0.3644

  free energy =  -0.143822020837E+04  energy without entropy=  -0.143812727771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4387(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0736
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.5534: real time    3.5538
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6922: real time    3.7246

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.5062550E-03  (-0.6630435E-03)
 number of electron     895.9999459 magnetization 
 augmentation part      199.5704491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.1971  2.1971  1.7930  1.7930  1.5850  1.5850  1.3180  1.3180  1.1114  1.0018
  1.0018  0.7827  0.7827  0.4888  0.4888  0.6677  0.6677  0.5922  0.5922  0.5467
  0.5467  0.3993  0.3993  0.5713  0.4463  0.4463  0.2591  0.2591  0.4692  0.4692
  0.2775  0.4295  0.3128  0.3857  0.3857  0.3502  0.3502  0.3773

  free energy =  -0.143822071462E+04  energy without entropy=  -0.143812783152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4387(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0726
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2859: real time    2.2861
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3647: real time    2.3860

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5206222E-04  (-0.7735736E-04)
 number of electron     895.9999459 magnetization 
 augmentation part      199.5704491 magnetization 

  free energy =  -0.143822076668E+04  energy without entropy=  -0.143812795145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5587: real time    0.5591
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17623.10917-16832.93949-16924.19426  -267.43127  -506.50329   -60.32726
  Hartree  2220.26655  2847.11658  2789.20771  -189.62103  -399.64284   -75.05629
  E(xc)   -3986.99841 -3986.93383 -3987.58453     0.73912    -1.28999     0.67273
  Local    3106.07789  1688.84064  1843.22602   457.45982   901.19395   141.88527
  n-local -2681.06717 -2681.06717 -2681.06717     0.00000     0.00000     0.00000
  augment  1407.15774  1407.15774  1407.15774     0.00000     0.00000     0.00000
  Kinetic 10493.40814 10497.59043 10489.68717    -3.76599     6.19659     4.36847
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.89591   -35.86657   -39.19880    -2.61935    -0.04558    11.54292
  in kB     -28.34039   -25.47811   -27.84519    -1.86068    -0.03238     8.19961
  external pressure =      -27.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.56 kB
  Total+kin.   -11.361      -5.837      -8.469       0.418       0.187       7.353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.22076668 eV

  energy  without entropy=    -1438.12795145  energy(sigma->0) =    -1438.18982827
 
 d Force =-0.4000947E-01[-0.178E+00, 0.977E-01]  d Energy =-0.4024012E-01 0.231E-03
 d Force =-0.6939217E+01[-0.903E+01,-0.485E+01]  d Ewald  =-0.6939295E+01 0.781E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.220767  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.822079 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5212: real time    0.6460
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4629.23       4583.11

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6820: real time   16.1211


--------------------------------------- Iteration   4388(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0754
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8240: real time    3.8243
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9504: real time    3.9892

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6388486E-01  (-0.8226931E-02)
 number of electron     895.9999412 magnetization 
 augmentation part      199.5709166 magnetization 

  free energy =  -0.143815682976E+04  energy without entropy=  -0.143806802117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4388(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0673
    SETDIJ:  cpu time    0.0255: real time    0.0264
     EDDAV:  cpu time    3.6397: real time    3.6400
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.8033

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9587649E-02  (-0.1029321E-01)
 number of electron     895.9999412 magnetization 
 augmentation part      199.5703521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7781
  2.1565  2.1565  1.7999  1.7052  1.7052  1.4280  1.4280  0.9917  0.9917  0.8446
  0.8446  0.8550  0.8550  0.5266  0.5266  0.5734  0.5734  0.5266  0.5266  0.4323
  0.4323  0.2368  0.4199  0.4199  0.2888  0.2888  0.5355  0.5119  0.3801  0.3801
  0.3415  0.3659  0.3659  0.3865  0.4306

  free energy =  -0.143816641741E+04  energy without entropy=  -0.143807773607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4388(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0773
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5607: real time    3.5610
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7077: real time    3.7349

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.5128804E-03  (-0.6584045E-03)
 number of electron     895.9999412 magnetization 
 augmentation part      199.5703704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.1775  2.1775  1.8407  1.6962  1.6962  1.4393  1.4393  1.0395  1.0395  0.9064
  0.9064  0.8617  0.8617  0.5121  0.5121  0.6070  0.6070  0.5259  0.5259  0.4295
  0.4295  0.5824  0.2185  0.5218  0.4140  0.4140  0.2812  0.2812  0.4350  0.4350
  0.3858  0.3858  0.3297  0.3526  0.3845  0.3769

  free energy =  -0.143816693029E+04  energy without entropy=  -0.143807816574E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4388(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0789
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.3131: real time    2.3133
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3885: real time    2.4207

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4410090E-04  (-0.8187775E-04)
 number of electron     895.9999412 magnetization 
 augmentation part      199.5703704 magnetization 

  free energy =  -0.143816697439E+04  energy without entropy=  -0.143807824105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0703: real time    0.0703
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5662: real time    0.5684
    STRESS:  cpu time    0.2048: real time    0.2048
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17615.42412-16824.27467-16933.49725  -257.64739  -513.75742   -54.27660
  Hartree  2226.21912  2854.90350  2782.88196  -182.93771  -405.12585   -75.11486
  E(xc)   -3987.00302 -3987.00286 -3987.62064     0.84619    -1.23524     0.59748
  Local    3092.40305  1672.64632  1859.13853   440.56290   914.16004   136.98085
  n-local -2681.15842 -2681.15842 -2681.15842     0.00000     0.00000     0.00000
  augment  1407.09629  1407.09629  1407.09629     0.00000     0.00000     0.00000
  Kinetic 10493.88185 10497.95373 10489.39280    -3.02657     6.15629     3.94296
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.61672   -35.46759   -39.39820    -2.20258     0.19781    12.12984
  in kB     -28.14207   -25.19470   -27.98683    -1.56462     0.14052     8.61653
  external pressure =      -27.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -8.45 kB
  Total+kin.   -11.176      -5.601      -8.559       0.864       0.316       7.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.16697439 eV

  energy  without entropy=    -1438.07824105  energy(sigma->0) =    -1438.13739661
 
 d Force =-0.5356198E-01[-0.191E+00, 0.842E-01]  d Energy =-0.5379229E-01 0.230E-03
 d Force =-0.7047379E+01[-0.914E+01,-0.495E+01]  d Ewald  =-0.7047389E+01 0.100E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1562


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.166974  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.768287 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5176: real time    0.6369
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4626.98       4583.81

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7826: real time   16.1735


--------------------------------------- Iteration   4389(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0864
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7898: real time    3.7908
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9139: real time    3.9650

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7560943E-01  (-0.6973533E-02)
 number of electron     895.9999418 magnetization 
 augmentation part      199.5742928 magnetization 

  free energy =  -0.143809132086E+04  energy without entropy=  -0.143801050535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4389(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0735
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6420: real time    3.6423
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7730: real time    3.8109

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8736828E-02  (-0.9386747E-02)
 number of electron     895.9999418 magnetization 
 augmentation part      199.5723851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1879  2.1879  1.8684  1.7582  1.7582  1.4882  1.1025  1.1025  1.1323  0.9904
  0.9904  0.8785  0.8785  0.5464  0.5464  0.7104  0.7104  0.5691  0.5691  0.5874
  0.5874  0.4311  0.4311  0.2202  0.5571  0.4305  0.4305  0.3226  0.3226  0.2945
  0.2945  0.3460  0.3945  0.3945  0.3836  0.3836  0.4357  0.4357

  free energy =  -0.143810005769E+04  energy without entropy=  -0.143801902698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4389(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0829
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4625: real time    3.4633
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.6149: real time    3.6439

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4382625E-03  (-0.5658614E-03)
 number of electron     895.9999418 magnetization 
 augmentation part      199.5728241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.1870  2.1870  1.8805  1.7688  1.7688  1.5811  1.1402  1.1402  1.1518  1.1027
  1.1027  0.8622  0.8622  0.7719  0.7719  0.5739  0.5739  0.5627  0.5627  0.5579
  0.5579  0.2010  0.5669  0.4159  0.4159  0.3179  0.3179  0.4355  0.4355  0.4678
  0.4678  0.2945  0.2945  0.3790  0.3790  0.3406  0.3831  0.3872  0.4177

  free energy =  -0.143810049595E+04  energy without entropy=  -0.143801967339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4389(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0858
    SETDIJ:  cpu time    0.0260: real time    0.0273
     EDDAV:  cpu time    2.2647: real time    2.2649
       DOS:  cpu time    0.0018: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3340: real time    2.3778

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2115643E-04  (-0.6831196E-04)
 number of electron     895.9999418 magnetization 
 augmentation part      199.5728241 magnetization 

  free energy =  -0.143810051710E+04  energy without entropy=  -0.143801962993E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17606.32392-16814.87085-16944.87930  -246.75160  -520.91131   -49.11790
  Hartree  2233.19617  2863.08165  2774.66382  -175.83211  -410.49039   -75.47198
  E(xc)   -3987.03116 -3987.07847 -3987.66435     0.94122    -1.18770     0.54205
  Local    3076.20166  1655.32824  1878.98119   422.17379   926.92756   133.11432
  n-local -2681.15334 -2681.15334 -2681.15334     0.00000     0.00000     0.00000
  augment  1407.07208  1407.07208  1407.07208     0.00000     0.00000     0.00000
  Kinetic 10494.54235 10498.21615 10489.13320    -2.27845     6.10986     3.47478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.12765   -35.03602   -39.47819    -1.74716     0.44803    12.54126
  in kB     -27.79464   -24.88813   -28.04366    -1.24111     0.31826     8.90879
  external pressure =      -26.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -8.25 kB
  Total+kin.   -10.846      -5.305      -8.596       1.329       0.440       7.781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.10051710 eV

  energy  without entropy=    -1438.01962993  energy(sigma->0) =    -1438.07355471
 
 d Force =-0.6600929E-01[-0.204E+00, 0.717E-01]  d Energy =-0.6645729E-01 0.448E-03
 d Force =-0.7122052E+01[-0.922E+01,-0.503E+01]  d Ewald  =-0.7122039E+01-0.132E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.100517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.701830 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5385: real time    0.6728
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4629.94       4581.98

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5920: real time   15.9967


--------------------------------------- Iteration   4390(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0767
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7847: real time    3.7850
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9162: real time    3.9552

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8618919E-01  (-0.6437458E-02)
 number of electron     895.9999458 magnetization 
 augmentation part      199.5784439 magnetization 

  free energy =  -0.143801430676E+04  energy without entropy=  -0.143794423197E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4390(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0868
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6251: real time    3.6254
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8065

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8153335E-02  (-0.8799726E-02)
 number of electron     895.9999458 magnetization 
 augmentation part      199.5782669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.2090  1.9945  1.9411  1.9411  1.6265  1.2626  1.2626  1.1335  1.1335  1.0174
  0.8375  0.8375  0.7358  0.7358  0.7071  0.7071  0.5932  0.5932  0.4681  0.4681
  0.5475  0.4159  0.4159  0.2464  0.3487  0.3487  0.2877  0.4512  0.4171  0.4171
  0.3186  0.3703  0.3703  0.3464  0.3955  0.3955

  free energy =  -0.143802246009E+04  energy without entropy=  -0.143795223726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4390(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0789
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    3.5102: real time    3.5105
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6388: real time    3.6829

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3489038E-03  (-0.5374861E-03)
 number of electron     895.9999458 magnetization 
 augmentation part      199.5788946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.2785  2.0471  2.0471  1.9053  1.5758  1.2409  1.2409  1.2478  1.2478  1.0783
  0.8390  0.8390  0.7457  0.7457  0.7082  0.7082  0.6041  0.6041  0.4658  0.4658
  0.4143  0.4143  0.2337  0.5110  0.4861  0.4861  0.3773  0.3773  0.3471  0.3471
  0.3165  0.4099  0.3616  0.3616  0.3748  0.3748  0.3867

  free energy =  -0.143802280900E+04  energy without entropy=  -0.143795283121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4390(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0800
    SETDIJ:  cpu time    0.0250: real time    0.0270
     EDDAV:  cpu time    2.2197: real time    2.2199
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2825: real time    2.3289

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3249374E-04  (-0.6165517E-04)
 number of electron     895.9999458 magnetization 
 augmentation part      199.5788946 magnetization 

  free energy =  -0.143802284149E+04  energy without entropy=  -0.143795287771E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0400: real time    0.0452
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17595.85895-16804.77225-16958.28046  -234.83582  -527.73785   -44.94092
  Hartree  2241.32868  2871.52674  2764.94404  -168.09142  -415.67889   -76.24097
  E(xc)   -3987.06043 -3987.14599 -3987.69762     1.02724    -1.14157     0.50832
  Local    3057.49790  1637.11795  1902.33854   402.17737   939.25295   130.48839
  n-local -2681.12875 -2681.12875 -2681.12875     0.00000     0.00000     0.00000
  augment  1407.13328  1407.13328  1407.13328     0.00000     0.00000     0.00000
  Kinetic 10495.36398 10498.40863 10488.92895    -1.55182     6.01826     2.99277
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.35577   -34.49187   -39.39350    -1.27445     0.71290    12.80758
  in kB     -27.24634   -24.50158   -27.98349    -0.90532     0.50642     9.09797
  external pressure =      -26.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.92 kB
  Total+kin.   -10.322      -4.888      -8.551       1.792       0.562       7.850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.02284149 eV

  energy  without entropy=    -1437.95287771  energy(sigma->0) =    -1437.99952023
 
 d Force =-0.7723638E-01[-0.215E+00, 0.606E-01]  d Energy =-0.7767562E-01 0.439E-03
 d Force =-0.7162639E+01[-0.926E+01,-0.507E+01]  d Ewald  =-0.7162584E+01-0.549E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1430


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.022841  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.624154 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5353: real time    0.6741
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4632.61       4585.08

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5625: real time   16.1115


--------------------------------------- Iteration   4391(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.1365
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7938: real time    3.7941
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9255: real time    4.0228

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.9573833E-01  (-0.7170835E-02)
 number of electron     895.9999507 magnetization 
 augmentation part      199.5884209 magnetization 

  free energy =  -0.143792707066E+04  energy without entropy=  -0.143787024128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4391(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0918
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5999: real time    3.6021
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7399: real time    3.7880

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8686144E-02  (-0.9661909E-02)
 number of electron     895.9999507 magnetization 
 augmentation part      199.5827192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.2452  2.0608  2.0608  1.8966  1.6150  1.6150  1.2701  1.2701  1.1540  1.1540
  0.9279  0.9279  0.6897  0.6897  0.7621  0.7621  0.7222  0.6484  0.6484  0.6069
  0.4583  0.4583  0.5542  0.5542  0.2336  0.4179  0.4179  0.3376  0.3376  0.3091
  0.3091  0.3995  0.3995  0.3584  0.3584  0.4113  0.4000  0.4000  0.3884

  free energy =  -0.143793575681E+04  energy without entropy=  -0.143787917365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4391(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0704
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    3.5979: real time    3.5982
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7387: real time    3.7637

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.4637941E-03  (-0.6565551E-03)
 number of electron     895.9999507 magnetization 
 augmentation part      199.5826047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.1683  2.0513  2.0513  1.8840  1.8840  1.2591  1.2591  1.2708  1.2360  0.9554
  0.9554  0.7175  0.7175  0.7897  0.7897  0.6178  0.6178  0.6274  0.5642  0.5642
  0.3265  0.3265  0.4501  0.4501  0.4097  0.4097  0.2707  0.3065  0.4202  0.4202
  0.3695  0.3695  0.3324  0.3700  0.3700

  free energy =  -0.143793622060E+04  energy without entropy=  -0.143787930853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4391(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0826
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.5300: real time    2.5303
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    2.6620: real time    2.7087

 eigenvalue-minimisations  :  1080
 total energy-change (2. order) :-0.1690634E-04  (-0.1047822E-03)
 number of electron     895.9999507 magnetization 
 augmentation part      199.5822206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.0488  2.0488  2.1098  1.8806  1.8806  1.3947  1.2715  1.2715  1.0994  1.0994
  1.0077  0.7694  0.7694  0.7657  0.7657  0.6025  0.6025  0.6395  0.6395  0.5610
  0.5610  0.4123  0.4123  0.4908  0.3238  0.3238  0.4352  0.4352  0.2707  0.3619
  0.3619  0.3076  0.3320  0.3769  0.3769  0.3644

  free energy =  -0.143793623751E+04  energy without entropy=  -0.143787940086E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4391(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.1147
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.0277: real time    2.0279
       DOS:  cpu time    0.0018: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    2.0923: real time    2.1710

 eigenvalue-minimisations  :   800
 total energy-change (2. order) : 0.2324828E-04  (-0.2761589E-04)
 number of electron     895.9999507 magnetization 
 augmentation part      199.5822206 magnetization 

  free energy =  -0.143793621426E+04  energy without entropy=  -0.143787946527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17584.06537-16794.05991-16973.61917  -222.00122  -534.01629   -41.82243
  Hartree  2249.77312  2880.75309  2754.36861  -160.11266  -420.63353   -77.28384
  E(xc)   -3987.13964 -3987.25086 -3987.77184     1.09881    -1.10596     0.49753
  Local    3037.08365  1617.45022  1928.40671   381.09427   950.85362   129.01272
  n-local -2680.95275 -2680.95275 -2680.95275     0.00000     0.00000     0.00000
  augment  1407.15180  1407.15180  1407.15180     0.00000     0.00000     0.00000
  Kinetic 10496.24824 10498.44414 10488.66574    -0.86092     5.88881     2.51783
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.53243   -34.09574   -39.38238    -0.78172     0.98664    12.92181
  in kB     -26.66147   -24.22019   -27.97560    -0.55530     0.70087     9.17912
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.63 kB
  Total+kin.    -9.769      -4.532      -8.593       2.250       0.679       7.834


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.93621426 eV

  energy  without entropy=    -1437.87946527  energy(sigma->0) =    -1437.91729793
 
 d Force =-0.8679406E-01[-0.224E+00, 0.507E-01]  d Energy =-0.8662723E-01-0.167E-03
 d Force =-0.7167558E+01[-0.927E+01,-0.507E+01]  d Ewald  =-0.7167463E+01-0.956E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1208


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0068

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.936214  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.537527 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5455: real time    0.6840
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4632.05       4584.94

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   18.1568: real time   18.7286


--------------------------------------- Iteration   4392(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8272: real time    3.8276
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0026: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.9571: real time    3.9885

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1034323E+00  (-0.7734186E-02)
 number of electron     895.9999596 magnetization 
 augmentation part      199.5857717 magnetization 

  free energy =  -0.143783280516E+04  energy without entropy=  -0.143779045246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4392(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5797: real time    3.5800
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7109: real time    3.7511

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9473918E-02  (-0.1012997E-01)
 number of electron     895.9999596 magnetization 
 augmentation part      199.5853823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8199
  2.0419  2.0419  2.0064  2.0064  1.9026  1.9026  1.1670  1.1670  1.1752  1.1752
  1.0635  0.7984  0.7984  0.8172  0.8172  0.7883  0.7883  0.6096  0.6096  0.5592
  0.5592  0.4290  0.4290  0.3227  0.3227  0.4618  0.4618  0.3795  0.3795  0.2912
  0.2912  0.3246  0.3246  0.3362  0.4207  0.4207  0.3824  0.3824

  free energy =  -0.143784227908E+04  energy without entropy=  -0.143779994516E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4392(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0832
    SETDIJ:  cpu time    0.0247: real time    0.0252
     EDDAV:  cpu time    3.4743: real time    3.4746
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6032: real time    3.6528

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4515142E-03  (-0.6095647E-03)
 number of electron     895.9999596 magnetization 
 augmentation part      199.5862098 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  2.0422  2.0422  2.0033  2.0033  1.9429  1.9429  1.1721  1.1721  1.1268  1.1268
  1.0774  0.7982  0.7982  0.8746  0.8746  0.8451  0.7459  0.5941  0.5941  0.4816
  0.4816  0.5601  0.5601  0.5235  0.3237  0.3237  0.4182  0.4182  0.3766  0.3766
  0.3057  0.3057  0.3385  0.3385  0.4079  0.4079  0.3932  0.3320  0.3401

  free energy =  -0.143784273059E+04  energy without entropy=  -0.143780031608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4392(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0905
    SETDIJ:  cpu time    0.0253: real time    0.0259
     EDDAV:  cpu time    2.3030: real time    2.3033
       DOS:  cpu time    0.0019: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    2.3667: real time    2.4246

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3864124E-04  (-0.7456823E-04)
 number of electron     895.9999596 magnetization 
 augmentation part      199.5862098 magnetization 

  free energy =  -0.143784276923E+04  energy without entropy=  -0.143780033599E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0644: real time    0.0652
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17570.96098-16782.85615-16990.79198  -208.35600  -539.54012   -39.82356
  Hartree  2259.56724  2890.16900  2742.12727  -151.71489  -425.43135   -78.54250
  E(xc)   -3987.25678 -3987.37297 -3987.87003     1.15607    -1.07522     0.51386
  Local    3014.01443  1597.15837  1958.00270   358.85243   961.65871   128.66277
  n-local -2680.73528 -2680.73528 -2680.73528     0.00000     0.00000     0.00000
  augment  1407.17985  1407.17985  1407.17985     0.00000     0.00000     0.00000
  Kinetic 10497.23050 10498.38417 10488.44188    -0.21971     5.68467     2.06727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.59251   -33.70448   -39.27706    -0.28210     1.29669    12.87783
  in kB     -25.99379   -23.94226   -27.90078    -0.20039     0.92111     9.14787
  external pressure =      -25.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.29 kB
  Total+kin.    -9.142      -4.134      -8.603       2.692       0.811       7.731


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.84276923 eV

  energy  without entropy=    -1437.80033599  energy(sigma->0) =    -1437.82862482
 
 d Force =-0.9352195E-01[-0.230E+00, 0.430E-01]  d Energy =-0.9344503E-01-0.769E-04
 d Force =-0.7135208E+01[-0.924E+01,-0.503E+01]  d Ewald  =-0.7135089E+01-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1343


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.842769  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.444082 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5423: real time    0.6497
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4628.81       4585.08

    ORTHCH:  cpu time    0.2617: real time    0.2617
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6119: real time   16.0441


--------------------------------------- Iteration   4393(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0927
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8681: real time    3.8684
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9974: real time    4.0515

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.1078678E+00  (-0.7712912E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.5921551 magnetization 

  free energy =  -0.143773486280E+04  energy without entropy=  -0.143770585988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4393(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.0768
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5678: real time    3.5681
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6955: real time    3.7397

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9180482E-02  (-0.9844874E-02)
 number of electron     895.9999685 magnetization 
 augmentation part      199.5906722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.1342  1.9543  1.9543  1.8298  1.8298  1.4437  1.4437  1.1621  1.1621  0.7529
  0.7529  0.8506  0.8506  0.8070  0.7331  0.7331  0.5237  0.5237  0.6297  0.5794
  0.5794  0.2424  0.4240  0.4240  0.3467  0.3467  0.4496  0.4496  0.3016  0.3395
  0.3395  0.4409  0.4338  0.3844  0.3844  0.3673

  free energy =  -0.143774404328E+04  energy without entropy=  -0.143771517949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4393(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0694: real time    0.1351
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5118: real time    3.5122
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6747: real time    3.7413

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4309103E-03  (-0.5601037E-03)
 number of electron     895.9999685 magnetization 
 augmentation part      199.5912525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1551  1.9370  1.9370  1.8326  1.8326  1.4548  1.4548  1.1636  1.1636  0.7792
  0.7792  0.8276  0.8276  0.8281  0.8281  0.7415  0.6935  0.6385  0.6385  0.5286
  0.5286  0.4359  0.4359  0.2967  0.2967  0.2459  0.2806  0.4343  0.4343  0.3412
  0.3412  0.3803  0.3803  0.4376  0.4255  0.4255  0.4023

  free energy =  -0.143774447419E+04  energy without entropy=  -0.143771549240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4393(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0765
    SETDIJ:  cpu time    0.0248: real time    0.0300
     EDDAV:  cpu time    2.2570: real time    2.2573
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3248: real time    2.3660

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3182139E-04  (-0.5928519E-04)
 number of electron     895.9999685 magnetization 
 augmentation part      199.5912525 magnetization 

  free energy =  -0.143774450601E+04  energy without entropy=  -0.143771563191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0699: real time    0.0699
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17556.55089-16771.31964-17009.67239  -194.01216  -544.12433   -38.98968
  Hartree  2270.02445  2899.87423  2729.01662  -143.26925  -429.65335   -80.14161
  E(xc)   -3987.40114 -3987.50949 -3987.98259     1.20060    -1.04362     0.55437
  Local    2989.01436  1576.27170  1990.15133   336.00053   971.08443   129.59657
  n-local -2680.53956 -2680.53956 -2680.53956     0.00000     0.00000     0.00000
  augment  1407.22763  1407.22763  1407.22763     0.00000     0.00000     0.00000
  Kinetic 10498.31359 10498.33078 10488.30269     0.33466     5.36831     1.66966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.54303   -33.29582   -39.12774     0.25439     1.63144    12.68931
  in kB     -25.24828   -23.65196   -27.79471     0.18071     1.15891     9.01395
  external pressure =      -25.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.91 kB
  Total+kin.    -8.447      -3.678      -8.616       3.134       0.949       7.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.74450601 eV

  energy  without entropy=    -1437.71563191  energy(sigma->0) =    -1437.73488131
 
 d Force =-0.9785924E-01[-0.234E+00, 0.386E-01]  d Energy =-0.9826322E-01 0.404E-03
 d Force =-0.7066284E+01[-0.918E+01,-0.496E+01]  d Ewald  =-0.7066122E+01-0.161E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1873


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.744506  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.345819 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5303: real time    0.7820
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4630.36       4586.06

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6431: real time   16.3861


--------------------------------------- Iteration   4394(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0843
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7552: real time    3.7555
       DOS:  cpu time    0.0022: real time    0.0040
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8817: real time    3.9308

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1102931E+00  (-0.5897040E-02)
 number of electron     895.9999758 magnetization 
 augmentation part      199.6001077 magnetization 

  free energy =  -0.143763418107E+04  energy without entropy=  -0.143761679112E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4394(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0650: real time    0.0981
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6603: real time    3.6617
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8204: real time    3.8555

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8365713E-02  (-0.8991951E-02)
 number of electron     895.9999758 magnetization 
 augmentation part      199.5972329 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8057
  2.1742  1.9452  1.9452  1.9454  1.8211  1.4924  1.4924  1.1714  1.1714  0.8205
  0.8205  0.9287  0.9287  0.9857  0.9857  0.7395  0.7395  0.5612  0.5612  0.4913
  0.4913  0.4159  0.4159  0.5715  0.5715  0.2724  0.2724  0.2999  0.2999  0.3646
  0.3646  0.4188  0.4188  0.3978  0.3978  0.4698  0.4369  0.4369  0.3846

  free energy =  -0.143764254679E+04  energy without entropy=  -0.143762484685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4394(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0659
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4718: real time    3.4721
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6341

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3918070E-03  (-0.5192313E-03)
 number of electron     895.9999758 magnetization 
 augmentation part      199.5978064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.1412  2.0027  2.0027  1.8083  1.8083  1.4438  1.4438  0.9580  0.9580  0.7742
  0.7742  0.9603  0.9081  0.9081  0.7950  0.5660  0.5660  0.6083  0.6083  0.4444
  0.4444  0.2307  0.4027  0.4027  0.2944  0.2944  0.4716  0.4716  0.4333  0.4333
  0.3842  0.3842  0.3733  0.3733  0.3474

  free energy =  -0.143764293859E+04  energy without entropy=  -0.143762539771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4394(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2580: real time    2.2582
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3273: real time    2.3540

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3559996E-04  (-0.6010970E-04)
 number of electron     895.9999758 magnetization 
 augmentation part      199.5978064 magnetization 

  free energy =  -0.143764297419E+04  energy without entropy=  -0.143762542694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0013
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17540.82757-16759.64460-17030.11013  -179.08635  -547.60869   -39.35078
  Hartree  2281.19635  2909.70299  2714.63867  -134.70866  -433.22700   -81.98007
  E(xc)   -3987.56875 -3987.65927 -3988.10697     1.23077    -1.01404     0.61850
  Local    2962.01314  1555.10898  2025.11131   312.60260   978.86161   131.75350
  n-local -2680.38390 -2680.38390 -2680.38390     0.00000     0.00000     0.00000
  augment  1407.29186  1407.29186  1407.29186     0.00000     0.00000     0.00000
  Kinetic 10499.45560 10498.35827 10488.28958     0.78045     4.93945     1.32954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.45475   -32.85715   -38.90106     0.81881     1.95133    12.37069
  in kB     -24.47521   -23.34035   -27.63369     0.58165     1.38614     8.78762
  external pressure =      -25.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.50 kB
  Total+kin.    -7.732      -3.157      -8.608       3.569       1.065       7.326


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.64297419 eV

  energy  without entropy=    -1437.62542694  energy(sigma->0) =    -1437.63712511
 
 d Force =-0.1010569E+00[-0.238E+00, 0.355E-01]  d Energy =-0.1015318E+00 0.475E-03
 d Force =-0.6960508E+01[-0.907E+01,-0.485E+01]  d Ewald  =-0.6960317E+01-0.191E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1578


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.642974  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.244287 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5335: real time    0.6443
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4627.83       4585.08

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6236: real time   16.0134


--------------------------------------- Iteration   4395(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0796
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7287: real time    3.7290
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8558: real time    3.8979

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1111531E+00  (-0.4718252E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6068397 magnetization 

  free energy =  -0.143753178546E+04  energy without entropy=  -0.143752173159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4395(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0948
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5999: real time    3.6002
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7381: real time    3.7894

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.6941714E-02  (-0.7619889E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6051665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.1407  2.0697  2.0697  1.7992  1.7992  1.4693  1.4693  1.0930  1.0930  1.0787
  0.7637  0.7637  0.8065  0.8065  0.8129  0.8129  0.7283  0.6073  0.6073  0.5250
  0.5250  0.4037  0.4037  0.2316  0.4224  0.4224  0.2986  0.2986  0.4526  0.4526
  0.4136  0.4136  0.3430  0.3950  0.3950  0.3957  0.3675

  free energy =  -0.143753872717E+04  energy without entropy=  -0.143752878778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4395(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4793: real time    3.4796
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6146: real time    3.6390

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3335728E-03  (-0.4833838E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6049594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.1580  2.0669  2.0669  1.8240  1.8240  1.5372  1.5372  1.1254  1.1254  1.0371
  0.7631  0.7631  0.8369  0.8369  0.8106  0.7552  0.7552  0.6221  0.6221  0.5340
  0.5340  0.4025  0.4025  0.2310  0.4996  0.4996  0.4188  0.4188  0.2906  0.2906
  0.3675  0.3675  0.4683  0.3763  0.4028  0.4028  0.3934  0.4054

  free energy =  -0.143753906074E+04  energy without entropy=  -0.143752931010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4395(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0708
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1786: real time    2.1788
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2444: real time    2.2771

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2591992E-04  (-0.5565387E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6049594 magnetization 

  free energy =  -0.143753908666E+04  energy without entropy=  -0.143752930666E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0462
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17523.77419-16748.06110-17051.93238  -163.69569  -549.86454   -40.92228
  Hartree  2293.54653  2919.17287  2699.28857  -126.20422  -436.21771   -84.15624
  E(xc)   -3987.76061 -3987.82780 -3988.25059     1.24945    -0.98260     0.70206
  Local    2932.58069  1534.38243  2062.39063   288.96863   984.97741   135.23524
  n-local -2680.29786 -2680.29786 -2680.29786     0.00000     0.00000     0.00000
  augment  1407.37143  1407.37143  1407.37143     0.00000     0.00000     0.00000
  Kinetic 10500.56823 10498.44465 10488.38320     1.10233     4.36827     1.07329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.39726   -32.44686   -38.67848     1.42049     2.28082    11.93207
  in kB     -23.72402   -23.04889   -27.47558     1.00906     1.62020     8.47605
  external pressure =      -24.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.10 kB
  Total+kin.    -7.046      -2.617      -8.635       4.002       1.175       7.045


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.53908666 eV

  energy  without entropy=    -1437.52930666  energy(sigma->0) =    -1437.53582666
 
 d Force =-0.1034444E+00[-0.240E+00, 0.332E-01]  d Energy =-0.1038875E+00 0.443E-03
 d Force =-0.6814586E+01[-0.893E+01,-0.470E+01]  d Ewald  =-0.6814361E+01-0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.539087  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.140399 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5210: real time    0.5991
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4624.59       4582.97

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3853: real time   15.7038


--------------------------------------- Iteration   4396(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0782
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7704: real time    3.7708
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0592
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8973: real time    3.9389

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1133906E+00  (-0.4425059E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.6152839 magnetization 

  free energy =  -0.143742567019E+04  energy without entropy=  -0.143741981544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4396(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0745
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5885: real time    3.5889
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7280: real time    3.7576

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6887356E-02  (-0.7573771E-02)
 number of electron     895.9999752 magnetization 
 augmentation part      199.6124110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8211
  2.2081  1.9680  1.9680  1.9345  1.6076  1.6076  1.3109  1.3109  1.0158  1.0158
  0.9098  0.9098  0.7605  0.7605  0.7781  0.6586  0.6586  0.4050  0.4050  0.5254
  0.5254  0.2351  0.4593  0.4593  0.5215  0.3031  0.3031  0.4713  0.4713  0.3895
  0.3895  0.3798  0.3798  0.3705  0.3630

  free energy =  -0.143743255755E+04  energy without entropy=  -0.143742653338E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4396(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0724
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5385: real time    3.5387
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6685: real time    3.7054

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3209631E-03  (-0.4627908E-03)
 number of electron     895.9999752 magnetization 
 augmentation part      199.6130708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8185
  2.2127  1.9639  1.9639  1.9379  1.6710  1.6710  1.2999  1.2999  1.0116  1.0116
  0.9603  0.9603  0.8054  0.8054  0.6761  0.6761  0.7648  0.3914  0.3914  0.5544
  0.5544  0.2381  0.4750  0.4750  0.5140  0.4272  0.4272  0.3098  0.3098  0.4586
  0.3797  0.3797  0.3851  0.3851  0.3468  0.3704

  free energy =  -0.143743287851E+04  energy without entropy=  -0.143742697906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4396(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0734
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.2271: real time    2.2273
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3014: real time    2.3328

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2645278E-04  (-0.5118925E-04)
 number of electron     895.9999752 magnetization 
 augmentation part      199.6130708 magnetization 

  free energy =  -0.143743290497E+04  energy without entropy=  -0.143742699521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5657: real time    0.5670
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17505.36974-16736.82738-17074.94140  -147.95677  -550.79748   -43.70578
  Hartree  2306.38582  2928.68291  2683.24778  -117.66694  -438.54506   -86.46166
  E(xc)   -3987.97056 -3988.01034 -3988.40716     1.25681    -0.95168     0.80675
  Local    2901.43705  1513.94672  2101.54174   265.13766   989.18906   139.85827
  n-local -2680.35006 -2680.35006 -2680.35006     0.00000     0.00000     0.00000
  augment  1407.46951  1407.46951  1407.46951     0.00000     0.00000     0.00000
  Kinetic 10501.67277 10498.67846 10488.66627     1.29527     3.68477     0.89485
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.35668   -32.04165   -38.40480     2.06603     2.57961    11.39244
  in kB     -22.98483   -22.76105   -27.28116     1.46762     1.83244     8.09271
  external pressure =      -24.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.69 kB
  Total+kin.    -6.378      -2.047      -8.653       4.436       1.254       6.731


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.43290497 eV

  energy  without entropy=    -1437.42699521  energy(sigma->0) =    -1437.43093505
 
 d Force =-0.1059776E+00[-0.243E+00, 0.313E-01]  d Energy =-0.1061817E+00 0.204E-03
 d Force =-0.6629792E+01[-0.875E+01,-0.451E+01]  d Ewald  =-0.6629520E+01-0.272E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1553


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.432905  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.034218 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5351: real time    0.6910
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4624.88       4586.48

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5445: real time   16.0434


--------------------------------------- Iteration   4397(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1026
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7485: real time    3.7488
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8765: real time    3.9422

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1162463E+00  (-0.3527190E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6238113 magnetization 

  free energy =  -0.143731663220E+04  energy without entropy=  -0.143731077345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4397(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0735
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6092: real time    3.6096
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7412: real time    3.7799

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.6256658E-02  (-0.6869062E-02)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6197409 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.2069  1.9971  1.9971  1.9025  1.7188  1.7188  1.2911  1.2911  1.0698  1.0698
  1.0287  1.0287  0.8604  0.8604  0.6536  0.6536  0.7623  0.6342  0.6342  0.4146
  0.4146  0.4573  0.4573  0.4993  0.4993  0.5198  0.5198  0.2431  0.3073  0.3073
  0.3815  0.3815  0.3028  0.3986  0.3986  0.3775  0.3936  0.3936

  free energy =  -0.143732288885E+04  energy without entropy=  -0.143731740697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4397(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4093: real time    3.4096
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5500: real time    3.5735

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2742720E-03  (-0.3986332E-03)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6206216 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8155
  2.2009  2.0512  2.0512  1.9080  1.7267  1.7267  1.3002  1.3002  1.0834  1.0834
  1.0290  1.0290  0.8735  0.8735  0.6403  0.6403  0.7445  0.6926  0.6926  0.4301
  0.4301  0.5364  0.5364  0.4579  0.4579  0.2462  0.5205  0.3040  0.3040  0.4487
  0.4487  0.3993  0.3993  0.3622  0.3622  0.3276  0.3767  0.4039  0.4039

  free energy =  -0.143732316313E+04  energy without entropy=  -0.143731748517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4397(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0930
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1477: real time    2.1479
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2268: real time    2.2692

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2078244E-04  (-0.4329301E-04)
 number of electron     895.9999800 magnetization 
 augmentation part      199.6206216 magnetization 

  free energy =  -0.143732318391E+04  energy without entropy=  -0.143731761555E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17485.59765-16726.21888-17098.91624  -131.98162  -550.34866   -47.69029
  Hartree  2319.83681  2937.93514  2666.57014  -109.31673  -439.99011   -89.00462
  E(xc)   -3988.20203 -3988.20686 -3988.58477     1.25356    -0.91637     0.92578
  Local    2868.43677  1494.36310  2142.26227   241.43692   991.24588   145.70251
  n-local -2680.46738 -2680.46738 -2680.46738     0.00000     0.00000     0.00000
  augment  1407.56895  1407.56895  1407.56895     0.00000     0.00000     0.00000
  Kinetic 10502.71589 10499.03430 10489.14895     1.35959     2.87918     0.81287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.34014   -31.62311   -38.04956     2.75172     2.86992    10.74623
  in kB     -22.26272   -22.46374   -27.02882     1.95471     2.03867     7.63367
  external pressure =      -23.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -5.27 kB
  Total+kin.    -5.731      -1.442      -8.636       4.870       1.316       6.377


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.32318391 eV

  energy  without entropy=    -1437.31761555  energy(sigma->0) =    -1437.32132779
 
 d Force =-0.1096346E+00[-0.248E+00, 0.284E-01]  d Energy =-0.1097211E+00 0.864E-04
 d Force =-0.6405691E+01[-0.853E+01,-0.428E+01]  d Ewald  =-0.6405417E+01-0.274E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1096


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.323184  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.924496 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5216: real time    0.5966
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4628.53       4585.22

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3318: real time   15.6941


--------------------------------------- Iteration   4398(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0965
    SETDIJ:  cpu time    0.0243: real time    0.0251
     EDDAV:  cpu time    3.7682: real time    3.7685
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8939: real time    3.9547

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1224718E+00  (-0.4286999E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6329780 magnetization 

  free energy =  -0.143720069130E+04  energy without entropy=  -0.143719251375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4398(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0712
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5799: real time    3.5986
       DOS:  cpu time    0.0020: real time    0.0036
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7204: real time    3.7650

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.6912660E-02  (-0.7543141E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6307490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.1975  1.9440  1.9440  1.6747  1.6747  1.6705  1.3790  1.3790  1.2364  0.8928
  0.8928  0.9262  0.9262  0.6300  0.6300  0.7281  0.6417  0.6417  0.5565  0.5565
  0.3888  0.3888  0.4655  0.4655  0.2617  0.2617  0.3438  0.3438  0.4375  0.4375
  0.4384  0.4041  0.4041  0.3585  0.3585  0.3674

  free energy =  -0.143720760396E+04  energy without entropy=  -0.143719941946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4398(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0787
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.5915: real time    3.5918
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7216: real time    3.7650

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.3120030E-03  (-0.4329394E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6311208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2180  1.9996  1.9122  1.6760  1.6760  1.5622  1.3927  1.3927  1.2530  0.9645
  0.9645  0.8987  0.8987  0.8848  0.6402  0.6402  0.6552  0.5709  0.5709  0.5943
  0.4436  0.4436  0.3815  0.3815  0.4650  0.4650  0.4799  0.2741  0.2741  0.3354
  0.3354  0.3873  0.3873  0.3686  0.3686  0.4115  0.3819

  free energy =  -0.143720791597E+04  energy without entropy=  -0.143719970355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4398(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0685
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1819: real time    2.1821
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2449: real time    2.2779

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3056634E-04  (-0.4201735E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.6311208 magnetization 

  free energy =  -0.143720794653E+04  energy without entropy=  -0.143719974114E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1983: real time    0.1984
    FORCOR:  cpu time    0.0636: real time    0.0641
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17464.44930-16716.52477-17123.61675  -115.87735  -548.49518   -52.85248
  Hartree  2333.81135  2946.55036  2649.23084  -101.23461  -440.45692   -91.96394
  E(xc)   -3988.44960 -3988.40756 -3988.77969     1.24170    -0.88021     1.05655
  Local    2833.61671  1476.27680  2184.27494   218.05795   990.97526   152.98250
  n-local -2680.66475 -2680.66475 -2680.66475     0.00000     0.00000     0.00000
  augment  1407.68137  1407.68137  1407.68137     0.00000     0.00000     0.00000
  Kinetic 10503.67916 10499.50493 10489.85291     1.28452     1.98262     0.81426
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.40652   -31.21509   -37.65259     3.47222     3.12557    10.03689
  in kB     -21.59952   -22.17390   -26.74682     2.46652     2.22027     7.12979
  external pressure =      -23.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.86 kB
  Total+kin.    -5.142      -0.828      -8.607       5.301       1.346       6.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.20794653 eV

  energy  without entropy=    -1437.19974114  energy(sigma->0) =    -1437.20521140
 
 d Force =-0.1150292E+00[-0.254E+00, 0.239E-01]  d Energy =-0.1152374E+00 0.208E-03
 d Force =-0.6141807E+01[-0.827E+01,-0.402E+01]  d Ewald  =-0.6141524E+01-0.283E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.207947  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.809259 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5438: real time    0.7697
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36885.66 KBytes
  max/ min on nodes  :       4627.69       4583.67

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5384: real time   16.0472


--------------------------------------- Iteration   4399(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0768
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7507: real time    3.7510
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8828: real time    3.9181

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1310625E+00  (-0.5114946E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6445200 magnetization 

  free energy =  -0.143707685346E+04  energy without entropy=  -0.143706354986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4399(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0724
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5999: real time    3.6002
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7314: real time    3.7679

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.7413232E-02  (-0.8025097E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6421384 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.1746  2.0406  1.9306  1.7827  1.6495  1.6495  1.3581  1.3581  1.2088  1.1089
  1.1089  0.9546  0.9546  0.8186  0.6197  0.6197  0.7043  0.7043  0.6679  0.5450
  0.5450  0.6038  0.3986  0.3986  0.4789  0.4789  0.3364  0.3364  0.2777  0.2777
  0.4911  0.4154  0.4154  0.4390  0.4390  0.3345  0.3710  0.3710  0.3855

  free energy =  -0.143708426669E+04  energy without entropy=  -0.143707107926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4399(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1015
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6379: real time    3.6382
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7678: real time    3.8337

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3931390E-03  (-0.4746592E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6423969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.3032  2.0854  1.7496  1.7496  1.4473  1.4473  1.2055  1.2055  1.2332  1.1108
  1.1108  0.7522  0.7522  0.6517  0.6517  0.5613  0.5613  0.6102  0.3994  0.3994
  0.4856  0.4856  0.5193  0.2661  0.2798  0.3536  0.3536  0.4488  0.4488  0.4426
  0.4426  0.3530  0.3530  0.3840  0.3840

  free energy =  -0.143708465983E+04  energy without entropy=  -0.143707157330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4399(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0745
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2155: real time    2.2158
       DOS:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2801: real time    2.3186

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2806611E-04  (-0.5365849E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.6423969 magnetization 

  free energy =  -0.143708468790E+04  energy without entropy=  -0.143707152225E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17441.92727-16708.03794-17148.78871   -99.74503  -545.24998   -59.15903
  Hartree  2348.87848  2954.22519  2631.71973   -93.41745  -440.22727   -95.09388
  E(xc)   -3988.70336 -3988.60697 -3988.98515     1.21978    -0.83585     1.19282
  Local    2796.51630  1460.38765  2226.96122   195.05076   988.67624   161.38333
  n-local -2680.99629 -2680.99629 -2680.99629     0.00000     0.00000     0.00000
  augment  1407.81748  1407.81748  1407.81748     0.00000     0.00000     0.00000
  Kinetic 10504.56016 10500.05049 10490.74389     1.08956     1.00114     0.90666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.48598   -30.79186   -37.15931     4.19763     3.36427     9.22991
  in kB     -20.94561   -21.87325   -26.39642     2.98182     2.38984     6.55654
  external pressure =      -23.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -4.43 kB
  Total+kin.    -4.559      -0.196      -8.522       5.711       1.358       5.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.08468790 eV

  energy  without entropy=    -1437.07152225  energy(sigma->0) =    -1437.08029935
 
 d Force =-0.1230562E+00[-0.263E+00, 0.173E-01]  d Energy =-0.1232586E+00 0.202E-03
 d Force =-0.5837100E+01[-0.797E+01,-0.371E+01]  d Ewald  =-0.5836806E+01-0.294E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1287


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.084688  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.686000 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5354: real time    0.6350
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36882.98 KBytes
  max/ min on nodes  :       4627.41       4587.33

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6210: real time   16.0293


--------------------------------------- Iteration   4400(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.1135
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6910: real time    3.6914
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8246: real time    3.8985

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1423070E+00  (-0.5438452E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6568523 magnetization 

  free energy =  -0.143694235282E+04  energy without entropy=  -0.143692182650E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4400(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1176
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.5371: real time    3.5375
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6677: real time    3.7501

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8125959E-02  (-0.8745485E-02)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6525909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8065
  2.3156  2.1067  1.8181  1.8181  1.5028  1.5028  1.3898  1.3898  1.1174  1.1174
  1.1304  0.8024  0.8024  0.6173  0.6173  0.6982  0.5231  0.5231  0.6294  0.5595
  0.5595  0.4049  0.4049  0.5093  0.5093  0.2722  0.2778  0.3568  0.3568  0.5207
  0.3190  0.3660  0.3660  0.4276  0.4099  0.4099  0.3884

  free energy =  -0.143695047878E+04  energy without entropy=  -0.143693001154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4400(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0777
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.4898: real time    3.4902
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6327: real time    3.6621

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4057650E-03  (-0.5262752E-03)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6533088 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.3092  2.0619  1.8691  1.8691  1.5461  1.5461  1.4206  1.4206  1.0951  1.0951
  1.1157  0.8014  0.8014  0.7639  0.7639  0.6410  0.6410  0.5355  0.5355  0.5476
  0.5476  0.4102  0.4102  0.2360  0.4666  0.4666  0.3595  0.3595  0.5123  0.2817
  0.2990  0.4251  0.4251  0.3704  0.3704  0.4345  0.4088  0.4088

  free energy =  -0.143695088455E+04  energy without entropy=  -0.143693058790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4400(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0717
    SETDIJ:  cpu time    0.0264: real time    0.0270
     EDDAV:  cpu time    2.2176: real time    2.2179
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.2901: real time    2.3198

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2438414E-04  (-0.6101018E-04)
 number of electron     896.0000146 magnetization 
 augmentation part      199.6533088 magnetization 

  free energy =  -0.143695090893E+04  energy without entropy=  -0.143693050623E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17418.05230-16701.04408-17174.16910   -83.67636  -540.65822   -66.56760
  Hartree  2364.70148  2961.26981  2613.75535   -85.86938  -439.02885   -98.57708
  E(xc)   -3988.96853 -3988.80854 -3989.21655     1.19430    -0.78282     1.32982
  Local    2757.46903  1446.62681  2270.30581   172.54385   984.10337   171.10338
  n-local -2681.39007 -2681.39007 -2681.39007     0.00000     0.00000     0.00000
  augment  1407.94428  1407.94428  1407.94428     0.00000     0.00000     0.00000
  Kinetic 10505.32060 10500.59737 10491.80751     0.74630    -0.05149     1.10094
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.60699   -30.43590   -36.59426     4.93871     3.58198     8.38945
  in kB     -20.32121   -21.62039   -25.99503     3.50825     2.54449     5.95952
  external pressure =      -22.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.00 kB
  Total+kin.    -3.999       0.384      -8.390       6.110       1.353       5.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.95090893 eV

  energy  without entropy=    -1436.93050623  energy(sigma->0) =    -1436.94410803
 
 d Force =-0.1335659E+00[-0.275E+00, 0.755E-02]  d Energy =-0.1337790E+00 0.213E-03
 d Force =-0.5489108E+01[-0.762E+01,-0.336E+01]  d Ewald  =-0.5488811E+01-0.298E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1160


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.950909  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.552222 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5397: real time    0.6565
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4624.59       4586.77

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3737: real time   15.8081


--------------------------------------- Iteration   4401(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0649
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7693: real time    3.7700
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8989: real time    3.9253

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1543669E+00  (-0.5142591E-02)
 number of electron     896.0000244 magnetization 
 augmentation part      199.6669715 magnetization 

  free energy =  -0.143679651762E+04  energy without entropy=  -0.143676672127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4401(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0838
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.5557: real time    3.5560
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6988: real time    3.7341

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.8087023E-02  (-0.8690156E-02)
 number of electron     896.0000244 magnetization 
 augmentation part      199.6628622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8006
  2.2501  2.0794  1.8596  1.8596  1.4066  1.4066  1.3304  1.3304  1.0307  1.0307
  0.8393  0.8393  0.8436  0.6527  0.6527  0.5505  0.5505  0.5801  0.5801  0.4828
  0.4828  0.4294  0.4294  0.2873  0.3117  0.3117  0.4421  0.4421  0.3880  0.3880
  0.3633  0.3633  0.4295  0.3918  0.4042

  free energy =  -0.143680460464E+04  energy without entropy=  -0.143677485326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4401(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0803
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.5892: real time    3.5909
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7157: real time    3.7623

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4020736E-03  (-0.5247782E-03)
 number of electron     896.0000244 magnetization 
 augmentation part      199.6635778 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.2525  2.0902  1.8725  1.8725  1.4978  1.4978  1.3295  1.3295  1.1078  0.8672
  0.8672  0.9058  0.9058  0.6970  0.6970  0.5649  0.5649  0.5470  0.5470  0.5195
  0.5195  0.4697  0.4697  0.3980  0.3980  0.2888  0.3133  0.3133  0.4306  0.4306
  0.3819  0.3819  0.3602  0.3602  0.3901  0.3901

  free energy =  -0.143680500671E+04  energy without entropy=  -0.143677528894E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4401(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0689
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1888: real time    2.1891
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2509: real time    2.2850

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1705118E-04  (-0.6178785E-04)
 number of electron     896.0000244 magnetization 
 augmentation part      199.6635778 magnetization 

  free energy =  -0.143680502376E+04  energy without entropy=  -0.143677529353E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17392.86448-16695.81342-17199.49240   -67.75357  -534.79453   -75.02628
  Hartree  2381.32884  2967.25504  2595.75522   -78.59744  -437.03579  -102.40186
  E(xc)   -3989.25243 -3989.00590 -3989.47357     1.15969    -0.72314     1.46517
  Local    2716.32773  1435.62883  2313.55763   150.52635   977.47822   182.10067
  n-local -2681.81224 -2681.81224 -2681.81224     0.00000     0.00000     0.00000
  augment  1408.04634  1408.04634  1408.04634     0.00000     0.00000     0.00000
  Kinetic 10506.02451 10501.13981 10493.05073     0.31972    -1.14774     1.40750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.83321   -30.19302   -35.99977     5.65475     3.77702     7.54520
  in kB     -19.77155   -21.44786   -25.57273     4.01690     2.68303     5.35980
  external pressure =      -22.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.62 kB
  Total+kin.    -3.502       0.870      -8.237       6.473       1.334       4.831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.80502376 eV

  energy  without entropy=    -1436.77529353  energy(sigma->0) =    -1436.79511368
 
 d Force =-0.1455270E+00[-0.287E+00,-0.401E-02]  d Energy =-0.1458852E+00 0.358E-03
 d Force =-0.5095335E+01[-0.722E+01,-0.297E+01]  d Ewald  =-0.5095076E+01-0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.805024  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.406336 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5276: real time    0.6011
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4625.44       4588.03

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5324: real time   15.8449


--------------------------------------- Iteration   4402(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0732
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7595: real time    3.7599
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9225

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1666644E+00  (-0.4966917E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6763386 magnetization 

  free energy =  -0.143663834227E+04  energy without entropy=  -0.143659683245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4402(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5696: real time    3.5699
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7062: real time    3.7315

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.7958157E-02  (-0.8587131E-02)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6750701 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.2652  2.1056  1.8744  1.8744  1.5914  1.5914  1.3602  1.3602  1.1436  0.9672
  0.9672  0.8701  0.8701  0.7074  0.7074  0.6309  0.6309  0.5626  0.5626  0.4997
  0.4997  0.5294  0.5294  0.4136  0.4136  0.5475  0.2927  0.3051  0.3051  0.3386
  0.3386  0.3633  0.3633  0.4277  0.4277  0.3961  0.3961  0.3997

  free energy =  -0.143664630042E+04  energy without entropy=  -0.143660499321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4402(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0750
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5443: real time    3.5446
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0614
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6730: real time    3.7168

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3989191E-03  (-0.4961454E-03)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6738261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8021
  2.2650  2.1060  1.9119  1.9119  1.4471  1.4471  1.4824  1.4824  1.2128  0.9655
  0.9655  0.9834  0.9834  0.6210  0.6210  0.7240  0.7240  0.5540  0.5540  0.5985
  0.5985  0.5412  0.5412  0.4504  0.4504  0.3832  0.3832  0.4334  0.4334  0.2952
  0.3077  0.3077  0.3421  0.3421  0.3341  0.4020  0.4020  0.3740  0.3984

  free energy =  -0.143664669934E+04  energy without entropy=  -0.143660542393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4402(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2492: real time    2.2539
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3168: real time    2.3613

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2257069E-04  (-0.5287878E-04)
 number of electron     896.0000250 magnetization 
 augmentation part      199.6738261 magnetization 

  free energy =  -0.143664672191E+04  energy without entropy=  -0.143660540295E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5569: real time    0.5571
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0641: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17366.42765-16692.59170-17224.49766   -52.04952  -527.75709   -84.47524
  Hartree  2398.64079  2972.12953  2577.91416   -71.66976  -434.13073  -106.72854
  E(xc)   -3989.54638 -3989.19209 -3989.75156     1.12166    -0.65374     1.59360
  Local    2673.33081  1427.75135  2356.32977   129.14742   968.76507   194.50412
  n-local -2682.24879 -2682.24879 -2682.24879     0.00000     0.00000     0.00000
  augment  1408.12938  1408.12938  1408.12938     0.00000     0.00000     0.00000
  Kinetic 10506.63155 10501.61410 10494.39848    -0.19156    -2.27071     1.82596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.12176   -30.03970   -35.35770     6.35824     3.95280     6.71990
  in kB     -19.26616   -21.33894   -25.11663     4.51662     2.80791     4.77353
  external pressure =      -21.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.27 kB
  Total+kin.    -3.033       1.268      -8.042       6.812       1.308       4.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.64672191 eV

  energy  without entropy=    -1436.60540295  energy(sigma->0) =    -1436.63294892
 
 d Force =-0.1577435E+00[-0.299E+00,-0.166E-01]  d Energy =-0.1583018E+00 0.558E-03
 d Force =-0.4653819E+01[-0.678E+01,-0.253E+01]  d Ewald  =-0.4653578E+01-0.241E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1653


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.646722  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.248034 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5303: real time    0.6078
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.28 KBytes
  max/ min on nodes  :       4629.09       4588.73

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5325: real time   16.0526


--------------------------------------- Iteration   4403(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1724
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7292: real time    3.7295
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8559: real time    3.9926

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1782961E+00  (-0.5254881E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.6882093 magnetization 

  free energy =  -0.143646840320E+04  energy without entropy=  -0.143641405949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4403(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0767
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5386: real time    3.5390
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6765: real time    3.7113

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8149211E-02  (-0.8840481E-02)
 number of electron     896.0000178 magnetization 
 augmentation part      199.6872247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8150
  2.2556  2.0025  2.0025  1.8810  1.7441  1.7441  1.3220  1.1446  1.1446  0.9865
  0.9865  0.8067  0.8067  0.6796  0.6796  0.6051  0.6051  0.6340  0.6340  0.4697
  0.4697  0.4321  0.4321  0.4244  0.4244  0.2635  0.4382  0.4382  0.3046  0.3046
  0.3663  0.3663  0.3726  0.3726  0.3976  0.3976

  free energy =  -0.143647655241E+04  energy without entropy=  -0.143642222209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4403(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.4668: real time    3.4672
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5978: real time    3.6248

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3390530E-03  (-0.5466800E-03)
 number of electron     896.0000178 magnetization 
 augmentation part      199.6872884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8135
  2.2246  2.0028  2.0028  1.8161  1.8161  1.7666  1.3216  1.1454  1.1454  1.0015
  1.0015  0.8534  0.8534  0.7619  0.7619  0.6555  0.6555  0.5655  0.5655  0.4820
  0.4820  0.4022  0.4022  0.4566  0.4566  0.5237  0.2619  0.3380  0.3380  0.4363
  0.4363  0.2961  0.3094  0.3675  0.3675  0.4123  0.4123

  free energy =  -0.143647689146E+04  energy without entropy=  -0.143642257245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4403(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2743: real time    2.2746
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3378: real time    2.3695

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3251918E-04  (-0.5970617E-04)
 number of electron     896.0000178 magnetization 
 augmentation part      199.6872884 magnetization 

  free energy =  -0.143647692398E+04  energy without entropy=  -0.143642257720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5608: real time    0.5609
    STRESS:  cpu time    0.2049: real time    0.2050
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17338.82929-16691.59055-17248.93704   -36.62676  -519.66343   -94.84682
  Hartree  2416.38793  2975.25953  2560.09731   -65.03643  -430.46208  -111.43651
  E(xc)   -3989.83109 -3989.34751 -3990.02778     1.08274    -0.57380     1.71626
  Local    2628.77810  1423.84079  2398.50874   108.42386   958.18546   208.16017
  n-local -2682.69764 -2682.69764 -2682.69764     0.00000     0.00000     0.00000
  augment  1408.24975  1408.24975  1408.24975     0.00000     0.00000     0.00000
  Kinetic 10507.20771 10502.08401 10495.85067    -0.78114    -3.36252     2.32084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.36600   -29.83309   -34.58747     7.06227     4.12363     5.91392
  in kB     -18.72931   -21.19218   -24.56950     5.01674     2.92925     4.20100
  external pressure =      -21.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.86 kB
  Total+kin.    -2.513       1.671      -7.743       7.141       1.291       4.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.47692398 eV

  energy  without entropy=    -1436.42257720  energy(sigma->0) =    -1436.45880839
 
 d Force =-0.1690175E+00[-0.310E+00,-0.284E-01]  d Energy =-0.1697979E+00 0.780E-03
 d Force =-0.4160286E+01[-0.628E+01,-0.204E+01]  d Ewald  =-0.4160092E+01-0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1071


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.476924  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.078237 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5230: real time    0.6296
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4633.73       4589.86

    ORTHCH:  cpu time    0.2514: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4033: real time   15.8369


--------------------------------------- Iteration   4404(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0250
     EDDAV:  cpu time    3.7519: real time    3.7524
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9123

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1872089E+00  (-0.5971581E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.7037402 magnetization 

  free energy =  -0.143628968257E+04  energy without entropy=  -0.143622212502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4404(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0614
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5533: real time    3.5537
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6869: real time    3.7132

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.8487230E-02  (-0.9140091E-02)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6967981 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.2268  2.0286  1.9663  1.9663  1.8298  1.8298  1.3247  1.3247  1.0654  1.0654
  0.9438  0.9438  0.7990  0.7990  0.7955  0.7955  0.6041  0.6041  0.7249  0.4635
  0.4635  0.3707  0.3707  0.4390  0.4390  0.5466  0.4768  0.4768  0.2629  0.2928
  0.2928  0.4413  0.4413  0.3721  0.3721  0.4189  0.4189  0.3662  0.3662

  free energy =  -0.143629816980E+04  energy without entropy=  -0.143623068601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4404(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0908
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5177: real time    3.5181
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6611: real time    3.7058

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3853876E-03  (-0.5212009E-03)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6991046 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2137  2.0645  2.0645  1.8134  1.3876  1.3080  1.3080  1.2835  1.0515  1.0515
  0.8987  0.8424  0.8424  0.7632  0.6484  0.6484  0.4926  0.4926  0.3900  0.3900
  0.2424  0.5045  0.5045  0.4157  0.4157  0.5061  0.4877  0.3939  0.3939  0.4444
  0.4136  0.3015  0.3377  0.3377  0.3459

  free energy =  -0.143629855519E+04  energy without entropy=  -0.143623118493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4404(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0759
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1759: real time    2.1762
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2526: real time    2.2804

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3520930E-04  (-0.5199009E-04)
 number of electron     896.0000038 magnetization 
 augmentation part      199.6991046 magnetization 

  free energy =  -0.143629859040E+04  energy without entropy=  -0.143623109564E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5649: real time    0.5651
    STRESS:  cpu time    0.2071: real time    0.2071
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.18555-16692.98109-17272.58129   -21.53704  -510.64647  -106.06573
  Hartree  2435.11970  2977.09811  2542.35300   -58.60358  -425.97293  -116.47444
  E(xc)   -3990.12218 -3989.48224 -3990.32094     1.04162    -0.48482     1.82821
  Local    2582.23851  1423.63422  2439.88296    88.25024   945.78452   222.97010
  n-local -2683.12808 -2683.12808 -2683.12808     0.00000     0.00000     0.00000
  augment  1408.36060  1408.36060  1408.36060     0.00000     0.00000     0.00000
  Kinetic 10507.71194 10502.47342 10497.31590    -1.39822    -4.39132     2.90216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.63653   -29.65653   -33.74934     7.75302     4.28897     5.16030
  in kB     -18.21112   -21.06676   -23.97412     5.50742     3.04671     3.66566
  external pressure =      -21.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -2.45 kB
  Total+kin.    -1.988       2.013      -7.378       7.454       1.288       3.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.29859040 eV

  energy  without entropy=    -1436.23109564  energy(sigma->0) =    -1436.27609215
 
 d Force =-0.1778111E+00[-0.317E+00,-0.388E-01]  d Energy =-0.1783336E+00 0.522E-03
 d Force =-0.3608795E+01[-0.572E+01,-0.149E+01]  d Ewald  =-0.3608647E+01-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.298590  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.899903 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5202: real time    0.6209
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4635.00       4582.55

    ORTHCH:  cpu time    0.2509: real time    0.2509
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4273: real time   15.7442


--------------------------------------- Iteration   4405(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0870
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.7469: real time    3.7473
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0619
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8771: real time    3.9269

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1940057E+00  (-0.7497448E-02)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7120322 magnetization 

  free energy =  -0.143610454948E+04  energy without entropy=  -0.143602467710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4405(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0677
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5727: real time    3.5731
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7123: real time    3.7370

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9892013E-02  (-0.1049526E-01)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7111629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.1715  2.0578  2.0578  1.7496  1.3822  1.3337  1.3337  1.2749  1.2749  1.0907
  0.9681  0.8890  0.8890  0.7089  0.7089  0.5475  0.5475  0.6207  0.6207  0.3858
  0.3858  0.5428  0.5428  0.2535  0.4334  0.4334  0.5123  0.2960  0.3958  0.3958
  0.3344  0.3635  0.3635  0.4421  0.4421  0.4118  0.3975

  free energy =  -0.143611444149E+04  energy without entropy=  -0.143603481293E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4405(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0776
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5123: real time    3.5127
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6673: real time    3.6869

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4707474E-03  (-0.5907180E-03)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7105443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.1694  2.0509  2.0509  1.7529  1.5068  1.3378  1.3378  1.2152  1.2152  1.1763
  0.9283  0.9283  0.9976  0.7513  0.7513  0.5348  0.5348  0.5659  0.5659  0.3697
  0.3697  0.5792  0.5792  0.2490  0.3901  0.3901  0.2939  0.3378  0.3629  0.3629
  0.3916  0.3916  0.4870  0.4870  0.5086  0.4659  0.4193  0.3751

  free energy =  -0.143611491224E+04  energy without entropy=  -0.143603527095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4405(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0791
    SETDIJ:  cpu time    0.0246: real time    0.0278
     EDDAV:  cpu time    2.2738: real time    2.2741
       DOS:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.3555: real time    2.3838

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3559389E-04  (-0.6559500E-04)
 number of electron     895.9999820 magnetization 
 augmentation part      199.7105443 magnetization 

  free energy =  -0.143611494783E+04  energy without entropy=  -0.143603529696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5608: real time    0.5615
    STRESS:  cpu time    0.2056: real time    0.2056
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17280.63736-16696.88891-17295.22582    -6.82013  -500.84807  -118.05009
  Hartree  2454.17157  2977.34364  2525.19386   -52.56836  -420.84190  -122.08086
  E(xc)   -3990.40856 -3989.58987 -3990.62329     0.99809    -0.38218     1.92896
  Local    2534.44033  1427.51739  2479.65341    68.84444   931.85944   239.12200
  n-local -2683.56503 -2683.56503 -2683.56503     0.00000     0.00000     0.00000
  augment  1408.47316  1408.47316  1408.47316     0.00000     0.00000     0.00000
  Kinetic 10508.14203 10502.82365 10498.76878    -2.02494    -5.30247     3.56235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.01535   -29.51745   -32.95642     8.42910     4.48482     4.48235
  in kB     -17.76986   -20.96796   -23.41086     5.98768     3.18583     3.18407
  external pressure =      -20.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -2.08 kB
  Total+kin.    -1.513       2.281      -7.022       7.755       1.329       3.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.11494783 eV

  energy  without entropy=    -1436.03529696  energy(sigma->0) =    -1436.08839754
 
 d Force =-0.1831482E+00[-0.321E+00,-0.454E-01]  d Energy =-0.1836426E+00 0.494E-03
 d Force =-0.2996035E+01[-0.511E+01,-0.887E+00]  d Ewald  =-0.2995911E+01-0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.1143


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.114948  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.716260 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5299: real time    0.6253
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4634.30       4584.23

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5669: real time   15.8790


--------------------------------------- Iteration   4406(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0906
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7937: real time    3.7940
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9218: real time    3.9744

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1966599E+00  (-0.8233527E-02)
 number of electron     895.9999619 magnetization 
 augmentation part      199.7243540 magnetization 

  free energy =  -0.143591825237E+04  energy without entropy=  -0.143582882517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4406(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0620: real time    0.1131
    SETDIJ:  cpu time    0.0271: real time    0.0272
     EDDAV:  cpu time    3.6155: real time    3.6158
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7729: real time    3.8256

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1064440E-01  (-0.1125820E-01)
 number of electron     895.9999619 magnetization 
 augmentation part      199.7221849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.0582  2.0582  1.9466  1.6673  1.6673  1.2386  1.2386  1.1865  1.1865  0.9499
  0.9499  0.6384  0.6384  0.5748  0.5748  0.7067  0.7067  0.7099  0.4486  0.4486
  0.2639  0.2639  0.3874  0.3874  0.2855  0.3381  0.3793  0.3793  0.4207  0.4207
  0.4556  0.4556  0.4819  0.4084  0.4201

  free energy =  -0.143592889676E+04  energy without entropy=  -0.143583934994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4406(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0734
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4702: real time    3.4705
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6023: real time    3.6382

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5254229E-03  (-0.6230921E-03)
 number of electron     895.9999619 magnetization 
 augmentation part      199.7214707 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0749  2.0749  1.9557  1.6621  1.6621  1.2894  1.2894  1.2801  1.2801  0.8066
  0.8066  0.8004  0.7837  0.7837  0.6200  0.6200  0.5551  0.5551  0.6218  0.4514
  0.4514  0.3938  0.3938  0.2637  0.2637  0.2852  0.3392  0.3838  0.3838  0.4121
  0.4121  0.4325  0.4325  0.4455  0.4455  0.4264

  free energy =  -0.143592942219E+04  energy without entropy=  -0.143584006519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4406(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2990: real time    2.2992
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3735: real time    2.3974

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5657454E-04  (-0.7213821E-04)
 number of electron     895.9999619 magnetization 
 augmentation part      199.7214707 magnetization 

  free energy =  -0.143592947876E+04  energy without entropy=  -0.143584007652E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.35327-16703.38578-17316.69282     7.49455  -490.41511  -130.71175
  Hartree  2474.13637  2975.81583  2508.48312   -46.72229  -415.04690  -128.07108
  E(xc)   -3990.68923 -3989.67129 -3990.92986     0.95552    -0.26601     2.01725
  Local    2484.97457  1435.77180  2517.85243    49.99699   916.45583   256.37962
  n-local -2683.96235 -2683.96235 -2683.96235     0.00000     0.00000     0.00000
  augment  1408.57687  1408.57687  1408.57687     0.00000     0.00000     0.00000
  Kinetic 10508.49868 10503.16990 10500.18661    -2.63580    -6.03694     4.28689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.44985   -29.31651   -32.11747     9.08897     4.69088     3.90093
  in kB     -17.36815   -20.82523   -22.81491     6.45642     3.33220     2.77106
  external pressure =      -20.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.71 kB
  Total+kin.    -1.050       2.541      -6.607       8.046       1.405       3.464


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.92947876 eV

  energy  without entropy=    -1435.84007652  energy(sigma->0) =    -1435.89967802
 
 d Force =-0.1850208E+00[-0.321E+00,-0.487E-01]  d Energy =-0.1854691E+00 0.448E-03
 d Force =-0.2320269E+01[-0.442E+01,-0.218E+00]  d Ewald  =-0.2320176E+01-0.934E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1593


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.929479  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.530791 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5361: real time    0.6325
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4633.45       4585.36

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6291: real time   16.0370


--------------------------------------- Iteration   4407(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0849
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7709: real time    3.7713
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    3.9490

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1939789E+00  (-0.7696426E-02)
 number of electron     895.9999571 magnetization 
 augmentation part      199.7345497 magnetization 

  free energy =  -0.143573544333E+04  energy without entropy=  -0.143563901511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4407(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0708
    SETDIJ:  cpu time    0.0244: real time    0.0251
     EDDAV:  cpu time    3.5702: real time    3.5706
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7034: real time    3.7385

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9828251E-02  (-0.1041733E-01)
 number of electron     895.9999571 magnetization 
 augmentation part      199.7323813 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.0933  2.0933  1.9751  1.6594  1.6594  1.3729  1.3729  1.2906  1.2906  0.9090
  0.9090  0.8297  0.8297  0.6672  0.6672  0.7001  0.7001  0.5756  0.5756  0.4405
  0.4405  0.3818  0.3818  0.2857  0.2963  0.2963  0.3775  0.3775  0.5066  0.4426
  0.4426  0.4268  0.4268  0.4606  0.3455  0.4117  0.4117  0.3860

  free energy =  -0.143574527158E+04  energy without entropy=  -0.143564916555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4407(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0601: real time    0.0935
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.4002: real time    3.4007
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5562: real time    3.5904

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4626681E-03  (-0.5691882E-03)
 number of electron     895.9999571 magnetization 
 augmentation part      199.7315035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.0703  2.0703  1.9868  1.6582  1.6582  1.3839  1.3839  1.2877  1.2877  0.8947
  0.8947  0.9347  0.9347  0.6496  0.6496  0.5827  0.5827  0.6919  0.6919  0.4337
  0.4337  0.4039  0.4039  0.5406  0.2495  0.3057  0.3057  0.4859  0.4859  0.4426
  0.4426  0.3660  0.3660  0.3064  0.3302  0.4694  0.3880  0.4089  0.4089

  free energy =  -0.143574573425E+04  energy without entropy=  -0.143564952720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4407(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0742
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3064: real time    2.3067
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3714: real time    2.4084

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4583821E-04  (-0.6374063E-04)
 number of electron     895.9999571 magnetization 
 augmentation part      199.7315035 magnetization 

  free energy =  -0.143574578009E+04  energy without entropy=  -0.143564971622E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5566: real time    0.5570
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0633: real time    0.0657
    FORHAR:  cpu time    0.0412: real time    0.0423
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.52370-16712.48785-17336.83487    21.38864  -479.49479  -143.95645
  Hartree  2494.76476  2972.45708  2492.21046   -41.02375  -408.70284  -134.54399
  E(xc)   -3990.96572 -3989.73028 -3991.23974     0.91787    -0.13512     2.09218
  Local    2434.21417  1448.41231  2554.31029    31.67466   899.81616   274.78423
  n-local -2684.30424 -2684.30424 -2684.30424     0.00000     0.00000     0.00000
  augment  1408.67051  1408.67051  1408.67051     0.00000     0.00000     0.00000
  Kinetic 10508.75020 10503.53360 10501.51979    -3.22829    -6.55283     5.05980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.02549   -29.08034   -31.29928     9.72914     4.93058     3.43577
  in kB     -17.06671   -20.65746   -22.23370     6.91117     3.50248     2.44063
  external pressure =      -19.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.36 kB
  Total+kin.    -0.660       2.772      -6.178       8.330       1.537       3.361


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.74578009 eV

  energy  without entropy=    -1435.64971622  energy(sigma->0) =    -1435.71375880
 
 d Force =-0.1834482E+00[-0.319E+00,-0.483E-01]  d Energy =-0.1836987E+00 0.250E-03
 d Force =-0.1585342E+01[-0.368E+01, 0.510E+00]  d Ewald  =-0.1585271E+01-0.710E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1416


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.745780  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.347093 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5335: real time    0.6050
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4627.69       4582.69

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5052: real time   15.8798


--------------------------------------- Iteration   4408(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1955
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7206: real time    3.7210
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8468: real time    4.0060

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1882669E+00  (-0.6052457E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7423687 magnetization 

  free energy =  -0.143555746739E+04  energy without entropy=  -0.143545824064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4408(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0731
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6308: real time    3.6311
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7599: real time    3.7996

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8548578E-02  (-0.9181338E-02)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7404884 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.0546  2.0546  1.8589  1.4798  1.4798  1.5285  1.3968  1.3968  1.1016  1.1016
  0.6350  0.6350  0.7979  0.7592  0.7592  0.5257  0.5257  0.6104  0.6104  0.3830
  0.3830  0.5508  0.5508  0.2279  0.2886  0.2886  0.2768  0.3356  0.3825  0.3825
  0.4137  0.4137  0.4452  0.4452  0.4143  0.4143

  free energy =  -0.143556601597E+04  energy without entropy=  -0.143546674689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4408(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0817
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4324: real time    3.4327
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5719: real time    3.6064

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3793582E-03  (-0.5057146E-03)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7407326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  1.9980  1.9980  1.9853  1.4507  1.4507  1.4992  1.4437  1.4437  1.1601  1.1601
  0.8010  0.8010  0.6101  0.6101  0.7871  0.7117  0.7117  0.5197  0.5197  0.5525
  0.5525  0.3772  0.3772  0.2191  0.4092  0.4092  0.2689  0.3009  0.3009  0.3323
  0.3985  0.3985  0.4072  0.4072  0.4484  0.4484  0.4681

  free energy =  -0.143556639533E+04  energy without entropy=  -0.143546716317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4408(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2371: real time    2.2383
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2995: real time    2.3344

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3296238E-04  (-0.5291596E-04)
 number of electron     895.9999636 magnetization 
 augmentation part      199.7407326 magnetization 

  free energy =  -0.143556642829E+04  energy without entropy=  -0.143546710668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5692: real time    0.5694
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17188.35956-16724.15716-17355.53469    34.85362  -468.23030  -157.68451
  Hartree  2515.72213  2967.16025  2476.42571   -35.64055  -401.74236  -141.46122
  E(xc)   -3991.23332 -3989.76472 -3991.54963     0.88394     0.01165     2.15629
  Local    2382.71808  1465.49314  2588.83523    14.04968   881.94384   294.22343
  n-local -2684.62105 -2684.62105 -2684.62105     0.00000     0.00000     0.00000
  augment  1408.75548  1408.75548  1408.75548     0.00000     0.00000     0.00000
  Kinetic 10508.89425 10503.93640 10502.78417    -3.77799    -6.82275     5.83604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.75547   -28.82914   -30.53626    10.36871     5.16009     3.07004
  in kB     -16.87490   -20.47902   -21.69169     7.36550     3.66551     2.18083
  external pressure =      -19.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.05 kB
  Total+kin.    -0.352       2.958      -5.757       8.623       1.697       3.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.56642829 eV

  energy  without entropy=    -1435.46710668  energy(sigma->0) =    -1435.53332109
 
 d Force =-0.1789659E+00[-0.313E+00,-0.448E-01]  d Energy =-0.1793518E+00 0.386E-03
 d Force =-0.7948564E+00[-0.288E+01, 0.129E+01]  d Ewald  =-0.7947918E+00-0.646E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.566428  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.167741 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5304: real time    0.5866
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4626.56       4586.06

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4271: real time   15.8866


--------------------------------------- Iteration   4409(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0805
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6737: real time    3.6743
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8004: real time    3.8443

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1814373E+00  (-0.5628124E-02)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7509538 magnetization 

  free energy =  -0.143538495807E+04  energy without entropy=  -0.143528595366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4409(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0962
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6194: real time    3.6198
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7503: real time    3.8108

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8076438E-02  (-0.8694768E-02)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7483879 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7793
  2.0411  2.0411  1.9395  1.5865  1.5865  1.4385  1.4385  1.4585  1.1510  1.1510
  0.8772  0.8772  0.8764  0.6262  0.6262  0.7264  0.7264  0.5325  0.5325  0.5557
  0.5557  0.5653  0.5653  0.3843  0.3843  0.2328  0.2659  0.3006  0.3006  0.4139
  0.4139  0.3874  0.3874  0.4575  0.4575  0.4445  0.3384  0.3746  0.3746

  free energy =  -0.143539303451E+04  energy without entropy=  -0.143529431999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4409(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0695
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4429: real time    3.4432
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5767: real time    3.6083

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3473737E-03  (-0.4671951E-03)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7491794 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.0371  1.8733  1.8733  1.7151  1.4654  1.4654  1.3422  1.3422  1.0572  1.0572
  0.8192  0.8192  0.6935  0.6935  0.5054  0.5054  0.6487  0.6487  0.4675  0.4675
  0.2493  0.2493  0.4234  0.4234  0.3492  0.3492  0.2880  0.3000  0.4969  0.4613
  0.4613  0.4167  0.4167  0.3752  0.3752

  free energy =  -0.143539338189E+04  energy without entropy=  -0.143529471732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4409(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0732
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2035: real time    2.2058
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2776: real time    2.3064

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2401133E-04  (-0.5140092E-04)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7491794 magnetization 

  free energy =  -0.143539340590E+04  energy without entropy=  -0.143529476678E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.08679-16738.30467-17372.70450    47.89142  -456.75537  -171.79253
  Hartree  2536.36842  2960.49557  2461.46116   -30.38443  -394.33999  -148.95236
  E(xc)   -3991.48368 -3989.77293 -3991.85683     0.85428     0.17678     2.20954
  Local    2331.40717  1486.37443  2621.00271    -3.07868   863.15178   314.77051
  n-local -2684.88404 -2684.88404 -2684.88404     0.00000     0.00000     0.00000
  augment  1408.85101  1408.85101  1408.85101     0.00000     0.00000     0.00000
  Kinetic 10508.92349 10504.36170 10503.98640    -4.28575    -6.83670     6.59475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.53590   -28.51041   -29.77557    10.99685     5.39650     2.82992
  in kB     -16.71892   -20.25261   -21.15132     7.81170     3.83345     2.01026
  external pressure =      -19.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.74 kB
  Total+kin.    -0.056       3.137      -5.306       8.923       1.899       3.321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.39340590 eV

  energy  without entropy=    -1435.29476678  energy(sigma->0) =    -1435.36052619
 
 d Force =-0.1726969E+00[-0.307E+00,-0.388E-01]  d Energy =-0.1730224E+00 0.325E-03
 d Force = 0.4480720E-01[-0.204E+01, 0.213E+01]  d Ewald  = 0.4486923E-01-0.620E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.393406  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.994718 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5363: real time    0.6748
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4624.73       4583.53

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3620: real time   15.7889


--------------------------------------- Iteration   4410(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0652
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6995: real time    3.6999
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8323: real time    3.8591

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1745024E+00  (-0.6365565E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7593932 magnetization 

  free energy =  -0.143521887946E+04  energy without entropy=  -0.143512481698E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4410(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0737
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5361: real time    3.5369
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6703: real time    3.7058

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8202554E-02  (-0.8800655E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7550487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1861  1.9218  1.9218  1.6740  1.4422  1.4422  1.3512  1.3512  1.1525  1.1525
  0.7783  0.7783  0.7836  0.7836  0.5387  0.5387  0.7018  0.7018  0.5200  0.5200
  0.4120  0.4120  0.2560  0.2560  0.2710  0.3812  0.3812  0.3146  0.3146  0.4537
  0.4537  0.4129  0.4129  0.4984  0.3935  0.4478  0.4262

  free energy =  -0.143522708202E+04  energy without entropy=  -0.143513279288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4410(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0683
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3995: real time    3.4002
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5375: real time    3.5640

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3679487E-03  (-0.4853695E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7561156 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.1849  1.9051  1.9051  1.7918  1.4496  1.4496  1.3476  1.3476  1.1478  1.0243
  1.0243  0.8791  0.7894  0.7894  0.5612  0.5612  0.7243  0.7243  0.5079  0.5079
  0.4355  0.4355  0.2545  0.2545  0.5076  0.2673  0.4036  0.4036  0.3724  0.3724
  0.3169  0.3169  0.4524  0.4524  0.4192  0.4192  0.4270  0.4140

  free energy =  -0.143522744997E+04  energy without entropy=  -0.143513339711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4410(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0764
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2741: real time    2.2743
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3381: real time    2.3787

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3618861E-04  (-0.5333538E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7561156 magnetization 

  free energy =  -0.143522748616E+04  energy without entropy=  -0.143513330857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5595: real time    0.5598
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.94205-16754.79294-17388.28660    60.51088  -445.19248  -186.17352
  Hartree  2557.55937  2951.82814  2447.30594   -25.27544  -386.54271  -156.69287
  E(xc)   -3991.71844 -3989.76397 -3992.16040     0.83105     0.35630     2.25425
  Local    2279.60453  1511.58250  2650.79299   -19.73917   843.59277   335.98706
  n-local -2685.12653 -2685.12653 -2685.12653     0.00000     0.00000     0.00000
  augment  1408.93211  1408.93211  1408.93211     0.00000     0.00000     0.00000
  Kinetic 10508.84696 10504.85771 10505.14811    -4.74967    -6.59510     7.29914
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.47553   -28.11446   -29.02586    11.57765     5.61878     2.67405
  in kB     -16.67603   -19.97134   -20.61876     8.22428     3.99135     1.89954
  external pressure =      -19.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.45 kB
  Total+kin.     0.149       3.318      -4.829       9.207       2.129       3.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.22748616 eV

  energy  without entropy=    -1435.13330857  energy(sigma->0) =    -1435.19609363
 
 d Force =-0.1655618E+00[-0.299E+00,-0.318E-01]  d Energy =-0.1659197E+00 0.358E-03
 d Force = 0.9256540E+00[-0.115E+01, 0.300E+01]  d Ewald  = 0.9257243E+00-0.702E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0865: real time    0.1322


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.227486  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.828799 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5364: real time    0.7037
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36847.83 KBytes
  max/ min on nodes  :       4624.31       4583.95

    ORTHCH:  cpu time    0.2517: real time    0.2518
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3348: real time   15.7674


--------------------------------------- Iteration   4411(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0742
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6736: real time    3.6742
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0619: real time    0.0621
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8066: real time    3.8421

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1673155E+00  (-0.6547254E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7652355 magnetization 

  free energy =  -0.143506013445E+04  energy without entropy=  -0.143497363711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4411(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0889
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.5520: real time    3.5524
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0631: real time    0.0634
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6849: real time    3.7392

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8401757E-02  (-0.9023549E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7612802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.1328  1.8962  1.8962  1.5831  1.3954  1.3954  1.3020  1.3020  1.1159  1.1159
  0.7850  0.7850  0.6933  0.6933  0.6837  0.6837  0.4933  0.4933  0.4933  0.4933
  0.4268  0.4268  0.2482  0.2482  0.2907  0.2907  0.4965  0.4002  0.4002  0.4174
  0.4174  0.3476  0.4088  0.3857  0.3857

  free energy =  -0.143506853620E+04  energy without entropy=  -0.143498252089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4411(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0818
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4325: real time    3.4329
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0640: real time    0.0641
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5663: real time    3.6138

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4194477E-03  (-0.5159339E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7619068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.0638  1.9250  1.9250  1.5938  1.4335  1.4335  1.3611  1.3611  1.1284  1.1284
  0.7822  0.7822  0.7761  0.7761  0.6706  0.6706  0.5079  0.5079  0.5810  0.4143
  0.4143  0.2493  0.2493  0.4555  0.4555  0.2903  0.2903  0.4034  0.4034  0.4613
  0.4613  0.3919  0.3919  0.4072  0.3437  0.3566

  free energy =  -0.143506895565E+04  energy without entropy=  -0.143498284274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4411(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0801
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3315: real time    2.3318
       DOS:  cpu time    0.0019: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    2.4071: real time    2.4467

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.7432245E-06  (-0.6406920E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7619068 magnetization 

  free energy =  -0.143506895491E+04  energy without entropy=  -0.143498297924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.16606-16773.44269-17402.25002    72.72554  -433.65085  -200.71646
  Hartree  2579.02530  2941.29373  2433.90004   -20.30969  -378.56892  -164.89957
  E(xc)   -3991.94400 -3989.74444 -3992.46385     0.81365     0.55633     2.28684
  Local    2227.79436  1540.73131  2678.17632   -35.94785   823.62839   357.97023
  n-local -2685.36224 -2685.36224 -2685.36224     0.00000     0.00000     0.00000
  augment  1408.98400  1408.98400  1408.98400     0.00000     0.00000     0.00000
  Kinetic 10508.69191 10505.38127 10506.28827    -5.15560    -6.14792     7.94784
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.60821   -27.79054   -28.35896    12.12603     5.81702     2.58888
  in kB     -16.77029   -19.74124   -20.14502     8.61383     4.13217     1.83903
  external pressure =      -18.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.25 kB
  Total+kin.     0.233       3.399      -4.380       9.489       2.381       3.429


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.06895491 eV

  energy  without entropy=    -1434.98297924  energy(sigma->0) =    -1435.04029635
 
 d Force =-0.1581283E+00[-0.292E+00,-0.244E-01]  d Energy =-0.1585312E+00 0.403E-03
 d Force = 0.1837421E+01[-0.235E+00, 0.391E+01]  d Ewald  = 0.1837487E+01-0.660E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1549


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.068955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.670267 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5452: real time    0.6467
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4625.58       4585.36

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4434: real time   15.8827


--------------------------------------- Iteration   4412(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.1377
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7485: real time    3.7488
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8786: real time    3.9761

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1610668E+00  (-0.6394865E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7680772 magnetization 

  free energy =  -0.143490788886E+04  energy without entropy=  -0.143483309556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4412(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0756
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6267: real time    3.6270
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7585: real time    3.7983

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8775882E-02  (-0.9453714E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7655076 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.1164  2.1164  1.9188  1.5032  1.5032  1.4491  1.4491  1.4256  1.1441  1.1441
  0.8418  0.7916  0.7916  0.7876  0.6475  0.6475  0.6846  0.4917  0.4917  0.5192
  0.5192  0.2182  0.2789  0.2789  0.4149  0.4149  0.4330  0.4330  0.5081  0.3049
  0.3960  0.3960  0.3496  0.3496  0.3875  0.3875  0.4424  0.4136

  free energy =  -0.143491666475E+04  energy without entropy=  -0.143484173884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4412(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0879
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4984: real time    3.4989
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time    3.6352: real time    3.6843

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3984994E-03  (-0.5238664E-03)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7662365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1084  2.1084  1.9567  1.5607  1.5607  1.4512  1.4512  1.5093  1.1661  1.1661
  0.8223  0.8223  0.7827  0.7827  0.7145  0.6048  0.6048  0.5117  0.5117  0.5973
  0.5973  0.2167  0.2697  0.2697  0.4130  0.4130  0.4440  0.4440  0.3042  0.3913
  0.3913  0.3587  0.3587  0.4632  0.4632  0.4127  0.4030  0.4030  0.3602

  free energy =  -0.143491706325E+04  energy without entropy=  -0.143484206909E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4412(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0871
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2869: real time    2.2871
       DOS:  cpu time    0.0018: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    2.3506: real time    2.4076

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2952637E-04  (-0.5554611E-04)
 number of electron     895.9999864 magnetization 
 augmentation part      199.7662365 magnetization 

  free energy =  -0.143491709277E+04  energy without entropy=  -0.143484204473E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.99869-16794.03606-17414.59021    84.55083  -422.22235  -215.30729
  Hartree  2600.01498  2929.55533  2421.22755   -15.47910  -370.08744  -173.47491
  E(xc)   -3992.15083 -3989.70736 -3992.76061     0.80463     0.77283     2.31203
  Local    2177.01494  1572.99621  2703.20528   -51.69882   803.02613   380.54703
  n-local -2685.56409 -2685.56409 -2685.56409     0.00000     0.00000     0.00000
  augment  1409.03928  1409.03928  1409.03928     0.00000     0.00000     0.00000
  Kinetic 10508.50459 10505.93418 10507.45255    -5.50870    -5.50574     8.51371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.77129   -27.41397   -27.62171    12.66883     5.98343     2.59057
  in kB     -16.88613   -19.47374   -19.62131     8.99941     4.25038     1.84023
  external pressure =      -18.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -0.02 kB
  Total+kin.     0.308       3.474      -3.850       9.789       2.648       3.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.91709277 eV

  energy  without entropy=    -1434.84204473  energy(sigma->0) =    -1434.89207676
 
 d Force =-0.1515282E+00[-0.286E+00,-0.172E-01]  d Energy =-0.1518621E+00 0.334E-03
 d Force = 0.2766054E+01[ 0.695E+00, 0.484E+01]  d Ewald  = 0.2766121E+01-0.670E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.917093  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.518405 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5335: real time    0.6163
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4623.75       4583.39

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5834: real time   16.0076


--------------------------------------- Iteration   4413(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0982
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7498: real time    3.7501
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8767: real time    3.9384

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1560276E+00  (-0.6829246E-02)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7746651 magnetization 

  free energy =  -0.143476103563E+04  energy without entropy=  -0.143469868945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4413(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0800
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6145: real time    3.6148
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7568: real time    3.7896

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8666718E-02  (-0.9349353E-02)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7705610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7637
  2.2013  1.8912  1.8912  1.5268  1.5268  1.4648  1.4648  1.0715  1.0715  1.0902
  0.8103  0.8103  0.8014  0.7089  0.7089  0.4602  0.4602  0.5072  0.5072  0.2247
  0.2247  0.2607  0.2607  0.4704  0.4704  0.5376  0.5258  0.3935  0.3935  0.3523
  0.3523  0.4395  0.4261  0.4261  0.3968  0.3632

  free energy =  -0.143476970235E+04  energy without entropy=  -0.143470756952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4413(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0667
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4643: real time    3.4646
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5994: real time    3.6249

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3976433E-03  (-0.5485482E-03)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7710625 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7604
  2.2048  1.8837  1.8837  1.6000  1.6000  1.4078  1.4078  1.0814  1.0814  1.1171
  0.7764  0.7764  0.8620  0.7490  0.7490  0.2236  0.2236  0.2516  0.2516  0.4691
  0.4691  0.4908  0.4908  0.5549  0.5549  0.5303  0.5283  0.4253  0.4253  0.3407
  0.3407  0.3978  0.3978  0.3641  0.4213  0.4021  0.4021

  free energy =  -0.143477009999E+04  energy without entropy=  -0.143470810397E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4413(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0696
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.3011: real time    2.3014
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3620: real time    2.3979

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2234639E-04  (-0.6373672E-04)
 number of electron     895.9999737 magnetization 
 augmentation part      199.7710625 magnetization 

  free energy =  -0.143477012234E+04  energy without entropy=  -0.143470815216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17035.67514-16816.32449-17425.32483    96.00178  -410.97981  -229.82753
  Hartree  2621.01082  2916.11205  2409.63818   -10.67151  -361.85163  -182.23355
  E(xc)   -3992.33753 -3989.65504 -3993.04984     0.80548     0.99999     2.32755
  Local    2127.11130  1608.73116  2725.58097   -67.16459   782.66926   403.36579
  n-local -2685.80408 -2685.80408 -2685.80408     0.00000     0.00000     0.00000
  augment  1409.10538  1409.10538  1409.10538     0.00000     0.00000     0.00000
  Kinetic 10508.28274 10506.45785 10508.60830    -5.79769    -4.71890     8.98921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.93799   -27.00865   -26.87739    13.17346     6.11890     2.62147
  in kB     -17.00455   -19.18582   -19.09258     9.35788     4.34661     1.86218
  external pressure =      -18.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.21 kB
  Total+kin.     0.389       3.532      -3.287      10.087       2.928       3.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.77012234 eV

  energy  without entropy=    -1434.70815216  energy(sigma->0) =    -1434.74946561
 
 d Force =-0.1466968E+00[-0.282E+00,-0.118E-01]  d Energy =-0.1469704E+00 0.274E-03
 d Force = 0.3699546E+01[ 0.163E+01, 0.577E+01]  d Ewald  = 0.3699584E+01-0.378E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1176


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.770122  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.371435 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5302: real time    0.6024
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4623.75       4587.05

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5507: real time   15.8888


--------------------------------------- Iteration   4414(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0926
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7271: real time    3.7274
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8542: real time    3.9097

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1534103E+00  (-0.6305866E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7762897 magnetization 

  free energy =  -0.143461668968E+04  energy without entropy=  -0.143456874013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4414(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0936
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.6466: real time    3.6495
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0607
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8396

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8486980E-02  (-0.9102263E-02)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7728966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.2393  2.0163  1.8111  1.8111  1.6959  1.4256  1.4256  1.1116  1.1116  1.0674
  0.8579  0.8579  0.8425  0.7771  0.7771  0.6118  0.6118  0.2006  0.2006  0.4589
  0.4589  0.4983  0.4983  0.6032  0.6032  0.2704  0.2704  0.5179  0.3739  0.3739
  0.3976  0.3976  0.3613  0.3613  0.4220  0.4220  0.4043  0.3763  0.3820

  free energy =  -0.143462517666E+04  energy without entropy=  -0.143457723823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4414(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0883
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4167: real time    3.4170
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5517: real time    3.5987

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3840535E-03  (-0.4786322E-03)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7738169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7460
  2.0968  2.0968  1.5250  1.5250  1.4937  1.2535  1.1929  1.1929  0.8422  0.8422
  0.9354  0.9354  0.8203  0.7375  0.7375  0.4701  0.4701  0.5539  0.5539  0.2424
  0.2424  0.2681  0.2681  0.3658  0.3658  0.4766  0.4766  0.3951  0.3951  0.3481
  0.3481  0.4413  0.4176  0.4176  0.3660

  free energy =  -0.143462556071E+04  energy without entropy=  -0.143457769104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4414(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0748
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2247: real time    2.2250
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3043: real time    2.3267

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3691646E-04  (-0.4879310E-04)
 number of electron     895.9999610 magnetization 
 augmentation part      199.7738169 magnetization 

  free energy =  -0.143462559763E+04  energy without entropy=  -0.143457767226E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5531: real time    0.5533
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17007.41933-16840.03732-17434.48967   107.08907  -399.97937  -244.15636
  Hartree  2641.47145  2901.35884  2398.88374    -5.99843  -353.44591  -191.14798
  E(xc)   -3992.50998 -3989.59464 -3993.33029     0.81505     1.23679     2.33216
  Local    2078.71494  1647.14798  2745.50347   -82.25348   762.23798   426.28576
  n-local -2686.02011 -2686.02011 -2686.02011     0.00000     0.00000     0.00000
  augment  1409.16349  1409.16349  1409.16349     0.00000     0.00000     0.00000
  Kinetic 10508.09405 10506.95300 10509.75636    -6.01856    -3.83349     9.38127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.13698   -26.66025   -26.16451    13.63366     6.21601     2.69486
  in kB     -17.14590   -18.93833   -18.58617     9.68478     4.41559     1.91432
  external pressure =      -18.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.42 kB
  Total+kin.     0.451       3.520      -2.721      10.377       3.211       3.660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.62559763 eV

  energy  without entropy=    -1434.57767226  energy(sigma->0) =    -1434.60962251
 
 d Force =-0.1442155E+00[-0.280E+00,-0.846E-02]  d Energy =-0.1445247E+00 0.309E-03
 d Force = 0.4622243E+01[ 0.255E+01, 0.669E+01]  d Ewald  = 0.4622224E+01 0.184E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.625598  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.226910 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5316: real time    0.6301
    FEWALD:  cpu time    0.0093: real time    0.0094

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4622.06       4586.06

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4553: real time   15.8043


--------------------------------------- Iteration   4415(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0815
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7444: real time    3.7447
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8705: real time    3.9161

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1539626E+00  (-0.6759638E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.7783823 magnetization 

  free energy =  -0.143447159815E+04  energy without entropy=  -0.143443768852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4415(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0787
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6148: real time    3.6151
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7509: real time    3.7872

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9069079E-02  (-0.9665467E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.7771793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7434
  2.0858  2.0858  1.5591  1.5591  1.5234  1.2825  1.2233  1.1227  1.1227  0.8720
  0.8720  0.8752  0.8752  0.7983  0.7983  0.6097  0.6097  0.4581  0.4581  0.3799
  0.3799  0.2404  0.2404  0.2675  0.2675  0.4961  0.4961  0.3124  0.3469  0.3469
  0.4150  0.4150  0.4555  0.4530  0.4171  0.4171  0.3686

  free energy =  -0.143448066723E+04  energy without entropy=  -0.143444679270E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4415(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0710
    SETDIJ:  cpu time    0.0252: real time    0.0264
     EDDAV:  cpu time    3.4310: real time    3.4313
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5733: real time    3.5984

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3950482E-03  (-0.5119216E-03)
 number of electron     895.9999564 magnetization 
 augmentation part      199.7763065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7429
  2.0891  2.0891  1.5526  1.5526  1.5244  1.1213  1.1213  1.2167  1.1494  0.8698
  0.8698  0.9987  0.9138  0.9138  0.7286  0.6633  0.6633  0.4609  0.4609  0.1937
  0.5240  0.5240  0.2670  0.2670  0.3732  0.3732  0.2797  0.3418  0.3418  0.4822
  0.4534  0.4534  0.3997  0.3997  0.3804  0.3804  0.4337  0.4009

  free energy =  -0.143448106228E+04  energy without entropy=  -0.143444721186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4415(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2654: real time    2.2657
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3286: real time    2.3566

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4032185E-04  (-0.5284616E-04)
 number of electron     895.9999564 magnetization 
 augmentation part      199.7763065 magnetization 

  free energy =  -0.143448110260E+04  energy without entropy=  -0.143444730433E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.44344-16864.88868-17442.13980   117.81704  -389.26005  -258.17112
  Hartree  2661.40783  2885.49203  2389.04011    -1.27501  -345.04167  -200.17119
  E(xc)   -3992.66465 -3989.52365 -3993.59762     0.83487     1.47894     2.32762
  Local    2032.11309  1687.83007  2763.01272   -97.16207   741.98532   449.14020
  n-local -2686.27324 -2686.27324 -2686.27324     0.00000     0.00000     0.00000
  augment  1409.22259  1409.22259  1409.22259     0.00000     0.00000     0.00000
  Kinetic 10507.97470 10507.41067 10510.92874    -6.14962    -2.87736     9.69553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.29459   -26.36168   -25.43797    14.06521     6.28517     2.82103
  in kB     -17.25786   -18.72624   -18.07007     9.99134     4.46472     2.00394
  external pressure =      -18.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.62 kB
  Total+kin.     0.541       3.448      -2.123      10.673       3.499       3.726


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.48110260 eV

  energy  without entropy=    -1434.44730433  energy(sigma->0) =    -1434.46983651
 
 d Force =-0.1442262E+00[-0.281E+00,-0.788E-02]  d Energy =-0.1444950E+00 0.269E-03
 d Force = 0.5525732E+01[ 0.345E+01, 0.760E+01]  d Ewald  = 0.5525655E+01 0.766E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.481103  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.082415 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5276: real time    0.5959
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4621.64       4589.72

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4525: real time   15.7557


--------------------------------------- Iteration   4416(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0809
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7806: real time    3.7810
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9073: real time    3.9517

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1569029E+00  (-0.7073543E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.7818754 magnetization 

  free energy =  -0.143432415937E+04  energy without entropy=  -0.143430323726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4416(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6063: real time    3.6066
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7420: real time    3.7726

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9037627E-02  (-0.9603537E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.7770354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7452
  2.0596  2.0596  1.5959  1.5959  1.2933  1.2933  1.2119  1.2119  1.0650  0.8482
  0.8482  0.7283  0.7283  0.8153  0.7167  0.7167  0.1707  0.4586  0.4586  0.2795
  0.2795  0.3858  0.3858  0.5127  0.5127  0.2859  0.4413  0.4413  0.3695  0.3695
  0.4654  0.3456  0.3456  0.3935  0.3935

  free energy =  -0.143433319700E+04  energy without entropy=  -0.143431229347E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4416(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.1313
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4444: real time    3.4447
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5828: real time    3.6686

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4267712E-03  (-0.5034703E-03)
 number of electron     895.9999600 magnetization 
 augmentation part      199.7780319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7507
  2.0707  2.0707  1.6242  1.6242  1.3279  1.3279  1.2858  1.2858  1.0599  0.8958
  0.8958  0.7502  0.7502  0.7808  0.7321  0.7321  0.5936  0.1856  0.4608  0.4608
  0.4054  0.4054  0.2914  0.2914  0.4751  0.4751  0.2712  0.3786  0.3786  0.3034
  0.4655  0.4295  0.4295  0.3448  0.3820  0.3820

  free energy =  -0.143433362377E+04  energy without entropy=  -0.143431259541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4416(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0752
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2633: real time    2.2635
       DOS:  cpu time    0.0019: real time    2.1584
    --------------------------------------------
      LOOP:  cpu time    2.3339: real time    4.5224

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3759205E-04  (-0.5703968E-04)
 number of electron     895.9999600 magnetization 
 augmentation part      199.7780319 magnetization 

  free energy =  -0.143433366136E+04  energy without entropy=  -0.143431267977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16954.94406-16890.58510-17448.34100   128.18087  -378.84580  -271.74893
  Hartree  2680.22600  2868.44458  2380.31964     3.47554  -336.71206  -209.11289
  E(xc)   -3992.81096 -3989.45679 -3993.85650     0.86859     1.72237     2.31308
  Local    1988.04004  1730.51414  2777.87735  -111.85166   722.07055   471.60197
  n-local -2686.50473 -2686.50473 -2686.50473     0.00000     0.00000     0.00000
  augment  1409.26764  1409.26764  1409.26764     0.00000     0.00000     0.00000
  Kinetic 10507.92691 10507.79920 10512.07485    -6.20643    -1.87740     9.93304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.43063   -26.15254   -24.79423    14.46690     6.35766     2.98628
  in kB     -17.35450   -18.57767   -17.61278    10.27668     4.51622     2.12133
  external pressure =      -17.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.79 kB
  Total+kin.     0.643       3.298      -1.566      10.971       3.810       3.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.33366136 eV

  energy  without entropy=    -1434.31267977  energy(sigma->0) =    -1434.32666750
 
 d Force =-0.1472147E+00[-0.285E+00,-0.966E-02]  d Energy =-0.1474412E+00 0.227E-03
 d Force = 0.6398215E+01[ 0.432E+01, 0.848E+01]  d Ewald  = 0.6398059E+01 0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.333661  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.934974 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5320: real time    0.6102
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4620.94       4591.12

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5593: real time   18.1523


--------------------------------------- Iteration   4417(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0973
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7340: real time    3.7343
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8611: real time    3.9232

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1618691E+00  (-0.5159929E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7809155 magnetization 

  free energy =  -0.143417175470E+04  energy without entropy=  -0.143416074586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4417(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0675
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6123: real time    3.6126
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.7746

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8115693E-02  (-0.8728290E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7769704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  2.0750  1.9218  1.7010  1.7010  1.3640  1.3640  1.3662  1.3662  1.0066  1.0066
  1.0620  0.7792  0.7792  0.7875  0.7875  0.7930  0.5625  0.5625  0.4758  0.4758
  0.5699  0.2199  0.3922  0.3922  0.2923  0.2923  0.2769  0.2769  0.4524  0.4524
  0.4767  0.4767  0.3333  0.3473  0.4351  0.4351  0.4002  0.4002

  free energy =  -0.143417987039E+04  energy without entropy=  -0.143416905609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4417(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0779
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4316: real time    3.4320
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.5615: real time    3.6048

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3624083E-03  (-0.4730193E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7786234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  2.0665  1.9424  1.6888  1.6888  1.4498  1.4498  1.2507  1.2507  1.0627  1.0627
  1.1301  0.8277  0.8277  0.8296  0.7473  0.7473  0.6153  0.6153  0.4826  0.4826
  0.2187  0.2683  0.2683  0.3586  0.3586  0.5468  0.4984  0.4984  0.4256  0.4256
  0.3164  0.3164  0.4820  0.4416  0.4416  0.3533  0.3533  0.3982  0.4156

  free energy =  -0.143418023280E+04  energy without entropy=  -0.143416932394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4417(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0781
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    2.1859: real time    2.1862
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2487: real time    2.2914

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2498342E-04  (-0.5149811E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7786234 magnetization 

  free energy =  -0.143418025778E+04  energy without entropy=  -0.143416945054E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16931.10130-16916.83082-17453.17006   138.16517  -368.74734  -284.76611
  Hartree  2698.43244  2850.51025  2372.52664     8.01286  -328.48642  -217.91608
  E(xc)   -3992.94195 -3989.38926 -3994.10346     0.91512     1.96015     2.28483
  Local    1946.22818  1774.64765  2790.42723  -126.05330   702.53703   493.45070
  n-local -2686.76696 -2686.76696 -2686.76696     0.00000     0.00000     0.00000
  augment  1409.30596  1409.30596  1409.30596     0.00000     0.00000     0.00000
  Kinetic 10507.95731 10508.13147 10513.23871    -6.17273    -0.85119    10.11954
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.51781   -26.02319   -24.17342    14.86713     6.41224     3.17287
  in kB     -17.41643   -18.48579   -17.17179    10.56099     4.55499     2.25388
  external pressure =      -17.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.95 kB
  Total+kin.     0.771       3.084      -1.013      11.291       4.120       3.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.18025778 eV

  energy  without entropy=    -1434.16945054  energy(sigma->0) =    -1434.17665537
 
 d Force =-0.1532145E+00[-0.291E+00,-0.150E-01]  d Energy =-0.1534036E+00 0.189E-03
 d Force = 0.7232042E+01[ 0.515E+01, 0.932E+01]  d Ewald  = 0.7231780E+01 0.261E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.180258  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.781570 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5280: real time    0.5986
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4619.25       4591.12

    ORTHCH:  cpu time    0.2585: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.3658: real time   15.6867


--------------------------------------- Iteration   4418(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0886
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7511: real time    3.7515
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8776: real time    3.9294

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1707306E+00  (-0.5564147E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7825184 magnetization 

  free energy =  -0.143400950220E+04  energy without entropy=  -0.143400483284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4418(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0841
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6237: real time    3.6241
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7721: real time    3.8018

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8822785E-02  (-0.9484355E-02)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7793286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.1123  1.9016  1.7576  1.6466  1.6466  1.4152  1.3177  1.3177  1.0190  1.0190
  0.9333  0.9333  0.8505  0.7995  0.7995  0.5695  0.5695  0.5991  0.4993  0.4993
  0.4480  0.4480  0.2588  0.2588  0.2204  0.4502  0.4502  0.3986  0.3986  0.3106
  0.3106  0.4015  0.4015  0.3328  0.3642  0.3642

  free energy =  -0.143401832499E+04  energy without entropy=  -0.143401390060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4418(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0820
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5064: real time    3.5067
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6450: real time    3.6827

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3617439E-03  (-0.5260730E-03)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7796898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.0969  1.9105  1.6458  1.6458  1.6680  1.4086  1.3383  1.3383  1.1397  1.1397
  0.8927  0.8927  0.8914  0.8291  0.8291  0.5600  0.5600  0.6290  0.2400  0.2400
  0.4394  0.4394  0.5092  0.5092  0.2475  0.3440  0.3440  0.4333  0.4333  0.4539
  0.4539  0.3805  0.3805  0.3487  0.3487  0.3858  0.3858

  free energy =  -0.143401868673E+04  energy without entropy=  -0.143401366104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4418(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0790
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2802: real time    2.2804
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3541: real time    2.3867

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.9791940E-05  (-0.6421527E-04)
 number of electron     896.0000036 magnetization 
 augmentation part      199.7796898 magnetization 

  free energy =  -0.143401869652E+04  energy without entropy=  -0.143401390480E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0606: real time    0.0606
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16909.07743-16943.33314-17456.71070   147.74409  -358.96770  -297.10194
  Hartree  2715.27974  2831.83533  2366.18734    12.52756  -320.68981  -226.50744
  E(xc)   -3993.06758 -3989.33200 -3994.33645     0.97376     2.18823     2.24942
  Local    1907.60275  1819.82624  2800.23703  -139.97377   683.78383   514.51823
  n-local -2687.01688 -2687.01688 -2687.01688     0.00000     0.00000     0.00000
  augment  1409.32885  1409.32885  1409.32885     0.00000     0.00000     0.00000
  Kinetic 10508.06193 10508.38792 10514.35140    -6.06417     0.18089    10.20878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.52010   -25.93516   -23.59089    15.20747     6.49544     3.36705
  in kB     -17.41806   -18.42325   -16.75798    10.80275     4.61409     2.39181
  external pressure =      -17.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.10 kB
  Total+kin.     0.948       2.839      -0.476      11.589       4.456       3.825


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.01869652 eV

  energy  without entropy=    -1434.01390480  energy(sigma->0) =    -1434.01709928
 
 d Force =-0.1615103E+00[-0.300E+00,-0.227E-01]  d Energy =-0.1615613E+00 0.510E-04
 d Force = 0.8019172E+01[ 0.593E+01, 0.101E+02]  d Ewald  = 0.8018804E+01 0.368E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0959


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.018697  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.620009 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5305: real time    0.5804
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4621.64       4592.53

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5836: real time   15.8754


--------------------------------------- Iteration   4419(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0890
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6868: real time    3.6871
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8151: real time    3.8668

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1792113E+00  (-0.4567116E-02)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7813925 magnetization 

  free energy =  -0.143383947539E+04  energy without entropy=  -0.143383556154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4419(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0753
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6461: real time    3.6464
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7887: real time    3.8172

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7641072E-02  (-0.8310013E-02)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7782023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.1582  1.9252  1.7784  1.7784  1.5395  1.5395  1.3205  1.3205  1.1213  1.1213
  0.9605  0.9605  0.8715  0.8715  0.7681  0.7333  0.7333  0.5425  0.5425  0.4566
  0.4566  0.2447  0.2447  0.4736  0.4736  0.2563  0.3452  0.3452  0.4745  0.4745
  0.4214  0.4214  0.3962  0.3962  0.3319  0.3319  0.3416  0.4320  0.3931

  free energy =  -0.143384711646E+04  energy without entropy=  -0.143384364003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4419(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0698
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4076: real time    3.4080
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5384: real time    3.5733

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2884735E-03  (-0.4526909E-03)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7789374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.1161  1.8930  1.7122  1.7122  1.5870  1.5870  1.1935  1.1935  1.1385  1.1385
  0.9647  0.8629  0.8629  0.8494  0.6206  0.6206  0.5863  0.4375  0.4375  0.4543
  0.4543  0.2408  0.3664  0.3664  0.3160  0.3160  0.4467  0.4251  0.4251  0.3593
  0.3593  0.3877  0.3877  0.3611  0.3335

  free energy =  -0.143384740493E+04  energy without entropy=  -0.143384367288E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4419(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0641
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1654: real time    2.1657
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2318: real time    2.2596

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1700319E-04  (-0.5238311E-04)
 number of electron     896.0000270 magnetization 
 augmentation part      199.7789374 magnetization 

  free energy =  -0.143384742194E+04  energy without entropy=  -0.143384369813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5566: real time    0.5568
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16889.01612-16969.80754-17459.04983   156.87980  -349.50480  -308.63836
  Hartree  2731.64024  2812.88793  2359.94302    17.09919  -313.07444  -234.87210
  E(xc)   -3993.18544 -3989.29122 -3994.56018     1.05082     2.39524     2.19820
  Local    1871.37627  1865.20253  2808.74961  -153.59523   665.54033   534.64900
  n-local -2687.35020 -2687.35020 -2687.35020     0.00000     0.00000     0.00000
  augment  1409.32326  1409.32326  1409.32326     0.00000     0.00000     0.00000
  Kinetic 10508.21835 10508.63867 10515.49177    -5.90614     1.22203    10.24602
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.62511   -26.02803   -23.08403    15.52844     6.57836     3.58276
  in kB     -17.49265   -18.48923   -16.39793    11.03076     4.67299     2.54504
  external pressure =      -17.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.17 kB
  Total+kin.     1.039       2.473       0.012      11.893       4.790       3.818


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.84742194 eV

  energy  without entropy=    -1433.84369813  energy(sigma->0) =    -1433.84618067
 
 d Force =-0.1710597E+00[-0.310E+00,-0.325E-01]  d Energy =-0.1712746E+00 0.215E-03
 d Force = 0.8752227E+01[ 0.666E+01, 0.108E+02]  d Ewald  = 0.8751755E+01 0.472E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1344


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.847422  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.448735 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5387: real time    0.6564
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4624.31       4592.25

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3226: real time   15.7211


--------------------------------------- Iteration   4420(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0643
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7476: real time    3.7479
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.9038

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1892536E+00  (-0.4521744E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7802849 magnetization 

  free energy =  -0.143365815137E+04  energy without entropy=  -0.143365079135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4420(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0787
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6578: real time    3.6581
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7850: real time    3.8273

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7870971E-02  (-0.8552670E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.7780912 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1251  1.8429  1.8429  1.8381  1.5995  1.5995  1.2532  1.2532  1.2104  1.2104
  1.0119  0.8543  0.8543  0.7476  0.6596  0.6596  0.6241  0.4238  0.4238  0.4904
  0.4904  0.2485  0.2485  0.3526  0.3526  0.3068  0.3068  0.4625  0.4625  0.4450
  0.4450  0.3735  0.3735  0.4249  0.4249  0.3889  0.3963

  free energy =  -0.143366602234E+04  energy without entropy=  -0.143365853332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4420(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0744
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4023: real time    3.4026
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5392: real time    3.5712

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3320338E-03  (-0.4393554E-03)
 number of electron     896.0000356 magnetization 
 augmentation part      199.7776158 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.1215  1.8771  1.8215  1.8215  1.5979  1.5979  1.2600  1.2600  1.1899  1.1774
  1.1774  0.8561  0.8561  0.7797  0.6862  0.6862  0.5035  0.5035  0.5733  0.4161
  0.4161  0.4949  0.4949  0.4255  0.4255  0.2481  0.2616  0.2981  0.2981  0.3420
  0.3420  0.4748  0.4414  0.4414  0.3756  0.3756  0.4134  0.3900

  free energy =  -0.143366635438E+04  energy without entropy=  -0.143365899202E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4420(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0639
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2273: real time    2.2275
       DOS:  cpu time    0.0021: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.3006: real time    2.3199

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2203583E-04  (-0.4385439E-04)
 number of electron     896.0000356 magnetization 
 augmentation part      199.7776158 magnetization 

  free energy =  -0.143366637641E+04  energy without entropy=  -0.143365903844E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0587
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16871.04208-16995.98352-17460.27846   165.52594  -340.35319  -319.26425
  Hartree  2746.25148  2793.63013  2354.96067    21.74352  -305.76057  -242.94637
  E(xc)   -3993.29629 -3989.26567 -3994.76982     1.14034     2.58142     2.13826
  Local    1839.00861  1910.59561  2814.86964  -166.91634   647.97890   553.68293
  n-local -2687.72276 -2687.72276 -2687.72276     0.00000     0.00000     0.00000
  augment  1409.29817  1409.29817  1409.29817     0.00000     0.00000     0.00000
  Kinetic 10508.46263 10508.88961 10516.66519    -5.68538     2.22899    10.19279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.67172   -26.18991   -22.60884    15.80808     6.67555     3.80337
  in kB     -17.52576   -18.60422   -16.06038    11.22940     4.74203     2.70175
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.24 kB
  Total+kin.     1.154       2.071       0.481      12.182       5.124       3.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.66637641 eV

  energy  without entropy=    -1433.65903844  energy(sigma->0) =    -1433.66393042
 
 d Force =-0.1805237E+00[-0.319E+00,-0.424E-01]  d Energy =-0.1810455E+00 0.522E-03
 d Force = 0.9431263E+01[ 0.733E+01, 0.115E+02]  d Ewald  = 0.9430680E+01 0.583E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1249


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0144

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.666376  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.267689 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5262: real time    0.6192
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4624.17       4597.17

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4303: real time   15.7819


--------------------------------------- Iteration   4421(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1142
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7948: real time    3.7952
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.9233: real time    4.0010

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1986812E+00  (-0.5135472E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7802527 magnetization 

  free energy =  -0.143346767322E+04  energy without entropy=  -0.143345292204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4421(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0809
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6387: real time    3.6395
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0605
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7755: real time    3.8188

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8362267E-02  (-0.8994579E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7766763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.1461  1.9875  1.7160  1.7160  1.4789  1.3980  1.3980  1.1994  0.8926  0.8926
  0.9551  0.8140  0.7559  0.7559  0.5720  0.5720  0.5644  0.5644  0.3501  0.3501
  0.5560  0.5560  0.2722  0.2722  0.4584  0.4584  0.3813  0.3813  0.3251  0.3251
  0.4006  0.4006  0.3562  0.3845  0.3845

  free energy =  -0.143347603549E+04  energy without entropy=  -0.143346130016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4421(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0847
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4374: real time    3.4377
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5821: real time    3.6146

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4094883E-03  (-0.4935886E-03)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7771568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1865  1.9855  1.7182  1.7182  1.6229  1.3993  1.3993  1.2502  0.9203  0.9203
  0.9090  0.9090  0.6541  0.6541  0.8013  0.6530  0.6530  0.5569  0.5569  0.3805
  0.3805  0.2682  0.2682  0.3865  0.3865  0.5361  0.4873  0.4873  0.2838  0.4136
  0.4136  0.3338  0.3338  0.3395  0.3876  0.3876

  free energy =  -0.143347644498E+04  energy without entropy=  -0.143346193994E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4421(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0672
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3549: real time    2.3551
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.4219: real time    2.4539

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1987354E-04  (-0.5963359E-04)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7771568 magnetization 

  free energy =  -0.143347646485E+04  energy without entropy=  -0.143346186621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5508: real time    0.5551
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16855.26179-17021.60856-17460.48837   173.62868  -331.50755  -328.87729
  Hartree  2759.49369  2774.31713  2350.83261    26.21795  -298.74741  -250.29193
  E(xc)   -3993.39493 -3989.25309 -3994.96339     1.24251     2.74595     2.07091
  Local    1810.24109  1955.50112  2819.11910  -179.61779   631.13162   571.03977
  n-local -2688.12454 -2688.12454 -2688.12454     0.00000     0.00000     0.00000
  augment  1409.26384  1409.26384  1409.26384     0.00000     0.00000     0.00000
  Kinetic 10508.74911 10509.16278 10517.83966    -5.42002     3.16449    10.04142
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.66502   -26.37281   -22.15257    16.05132     6.78710     3.98288
  in kB     -17.52100   -18.73414   -15.73626    11.40219     4.82127     2.82927
  external pressure =      -17.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.30 kB
  Total+kin.     1.290       1.670       0.939      12.459       5.452       3.712


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.47646485 eV

  energy  without entropy=    -1433.46186621  energy(sigma->0) =    -1433.47159864
 
 d Force =-0.1890866E+00[-0.326E+00,-0.517E-01]  d Energy =-0.1899116E+00 0.825E-03
 d Force = 0.1005498E+02[ 0.795E+01, 0.122E+02]  d Ewald  = 0.1005433E+02 0.643E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.476465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.077777 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5261: real time    0.5954
    FEWALD:  cpu time    0.0087: real time    0.0188

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4627.41       4599.42

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6392: real time   16.0384


--------------------------------------- Iteration   4422(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0626
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7918: real time    3.7945
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9176: real time    3.9466

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2055861E+00  (-0.4856262E-02)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7789560 magnetization 

  free energy =  -0.143327085885E+04  energy without entropy=  -0.143324744713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4422(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0752
    SETDIJ:  cpu time    0.0240: real time    0.0255
     EDDAV:  cpu time    3.6428: real time    3.6431
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.7819: real time    3.8137

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8434975E-02  (-0.9152191E-02)
 number of electron     896.0000244 magnetization 
 augmentation part      199.7784003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.2015  2.0383  1.7103  1.7103  1.6032  1.4703  1.4703  1.2502  1.0591  1.0591
  0.8942  0.8942  0.8235  0.8235  0.7639  0.7639  0.7344  0.5128  0.5128  0.3586
  0.3586  0.4887  0.4887  0.2592  0.2592  0.5562  0.3878  0.3878  0.2958  0.3162
  0.3593  0.3593  0.4819  0.4618  0.4618  0.3682  0.3969  0.3969

  free energy =  -0.143327929383E+04  energy without entropy=  -0.143325611509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4422(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0773
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3217: real time    3.3230
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4561: real time    3.4952

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3870366E-03  (-0.4864539E-03)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7786991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.1932  2.0369  1.6778  1.6778  1.6910  1.5519  1.5519  1.1787  1.0464  1.0464
  0.9287  0.9287  0.8685  0.8685  0.7979  0.7072  0.7072  0.5902  0.5902  0.4829
  0.4829  0.3593  0.3593  0.4990  0.4990  0.2740  0.2740  0.5022  0.4014  0.4014
  0.2903  0.3102  0.3432  0.3432  0.3399  0.3938  0.3938  0.4592  0.4164

  free energy =  -0.143327968086E+04  energy without entropy=  -0.143325643780E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4422(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0651
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2678: real time    2.2682
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3397: real time    2.3611

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4302752E-04  (-0.5829978E-04)
 number of electron     896.0000245 magnetization 
 augmentation part      199.7786991 magnetization 

  free energy =  -0.143327972389E+04  energy without entropy=  -0.143325654278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16841.76442-17046.44710-17459.76955   181.12695  -322.96438  -337.38306
  Hartree  2770.97079  2754.94095  2348.30933    30.24648  -292.24688  -256.77411
  E(xc)   -3993.46721 -3989.24001 -3995.12160     1.35317     2.88783     2.00027
  Local    1785.68114  1999.87491  2820.91097  -191.35383   615.25801   586.51028
  n-local -2688.54907 -2688.54907 -2688.54907     0.00000     0.00000     0.00000
  augment  1409.27754  1409.27754  1409.27754     0.00000     0.00000     0.00000
  Kinetic 10509.06363 10509.48969 10518.97160    -5.11107     3.98204     9.76317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.41908   -26.28455   -21.60225    16.26171     6.91661     4.11655
  in kB     -17.34629   -18.67145   -15.34534    11.55164     4.91327     2.92422
  external pressure =      -17.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.51 kB
  Total+kin.     1.575       1.483       1.463      12.721       5.771       3.589


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.27972389 eV

  energy  without entropy=    -1433.25654278  energy(sigma->0) =    -1433.27199685
 
 d Force =-0.1959943E+00[-0.333E+00,-0.594E-01]  d Energy =-0.1967410E+00 0.747E-03
 d Force = 0.1062309E+02[ 0.851E+01, 0.127E+02]  d Ewald  = 0.1062240E+02 0.697E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1468


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.279724  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.881036 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5277: real time    0.6343
    FEWALD:  cpu time    0.0077: real time    0.0084

 real space projection operators:
  total allocation   :      36885.09 KBytes
  max/ min on nodes  :       4626.70       4599.84

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4405: real time   15.8994


--------------------------------------- Iteration   4423(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0811
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7926: real time    3.7929
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9191: real time    3.9629

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2102058E+00  (-0.5366128E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7838030 magnetization 

  free energy =  -0.143306947508E+04  energy without entropy=  -0.143303837131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4423(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0920
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6456: real time    3.6466
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7947: real time    3.8319

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9115106E-02  (-0.9920887E-02)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7798134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.2253  1.9143  1.7202  1.7202  1.6981  1.5614  1.1718  0.9611  0.9611  1.0196
  1.0196  0.9159  0.7961  0.7961  0.8295  0.8295  0.4842  0.4842  0.3548  0.3548
  0.5284  0.4821  0.4821  0.4969  0.2478  0.4560  0.4560  0.3638  0.3638  0.2926
  0.2926  0.3886  0.3886  0.3443  0.3443  0.3722

  free energy =  -0.143307859018E+04  energy without entropy=  -0.143304764539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4423(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4590: real time    3.4593
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5884: real time    3.6243

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4246213E-03  (-0.5498710E-03)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7797922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.2285  1.9677  1.7174  1.7174  1.6908  1.5019  1.3529  1.0927  1.0927  1.0153
  0.8477  0.8477  0.8733  0.8733  0.7496  0.7496  0.5232  0.5232  0.3475  0.3475
  0.5290  0.5290  0.2370  0.4563  0.4563  0.2890  0.2890  0.5052  0.3703  0.3703
  0.3477  0.3477  0.3984  0.3984  0.4138  0.4138  0.4537

  free energy =  -0.143307901481E+04  energy without entropy=  -0.143304787577E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4423(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0687
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3214: real time    2.3283
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3844: real time    2.4246

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.6186878E-05  (-0.6283384E-04)
 number of electron     896.0000193 magnetization 
 augmentation part      199.7797922 magnetization 

  free energy =  -0.143307902099E+04  energy without entropy=  -0.143304786455E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16830.62005-17070.29152-17458.20535   187.95568  -314.72401  -344.69736
  Hartree  2780.97071  2735.79815  2346.42054    34.18808  -286.04630  -262.77275
  E(xc)   -3993.53100 -3989.24838 -3995.26608     1.47159     3.00099     1.92543
  Local    1764.93576  2042.96557  2821.21176  -202.44279   600.12318   600.36371
  n-local -2689.00723 -2689.00723 -2689.00723     0.00000     0.00000     0.00000
  augment  1409.27743  1409.27743  1409.27743     0.00000     0.00000     0.00000
  Kinetic 10509.40932 10509.83796 10520.04273    -4.73437     4.69477     9.38306
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.19653   -26.29951   -21.15769    16.43818     7.04862     4.20209
  in kB     -17.18821   -18.68207   -15.02954    11.67700     5.00705     2.98499
  external pressure =      -16.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.66 kB
  Total+kin.     1.823       1.245       1.912      12.966       6.065       3.424


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.07902099 eV

  energy  without entropy=    -1433.04786455  energy(sigma->0) =    -1433.06863551
 
 d Force =-0.2001663E+00[-0.335E+00,-0.651E-01]  d Energy =-0.2007029E+00 0.537E-03
 d Force = 0.1113707E+02[ 0.902E+01, 0.133E+02]  d Ewald  = 0.1113635E+02 0.717E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0914: real time    0.1425


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.079021  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.680334 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5416: real time    0.7124
    FEWALD:  cpu time    0.0087: real time    0.0096

 real space projection operators:
  total allocation   :      36870.61 KBytes
  max/ min on nodes  :       4621.08       4601.53

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6515: real time   16.1045


--------------------------------------- Iteration   4424(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0827
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8278: real time    3.8282
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9582: real time    3.9998

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2116239E+00  (-0.6235912E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7820483 magnetization 

  free energy =  -0.143286739087E+04  energy without entropy=  -0.143283059885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4424(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6425: real time    3.6428
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.8054

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9709342E-02  (-0.1037222E-01)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7763720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.2039  1.9802  1.7188  1.7188  1.7378  1.5833  1.3184  1.2679  1.2679  1.0283
  0.7723  0.7723  0.8642  0.8642  0.8294  0.8294  0.7150  0.7150  0.3489  0.3489
  0.2101  0.4820  0.4820  0.5108  0.5108  0.2902  0.2902  0.5037  0.3497  0.3497
  0.4234  0.4234  0.4567  0.4288  0.4288  0.3790  0.3790  0.3600  0.3433

  free energy =  -0.143287710021E+04  energy without entropy=  -0.143284050013E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4424(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0895
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4662: real time    3.4665
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.5962: real time    3.6634

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3925779E-03  (-0.5478797E-03)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7785478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.1636  2.0059  1.7897  1.5761  1.5761  1.3307  1.3307  1.2221  1.1241  0.8893
  0.8893  0.9691  0.9691  0.7326  0.6008  0.6008  0.6147  0.6147  0.1987  0.4493
  0.4493  0.3692  0.3692  0.2761  0.2761  0.4401  0.4401  0.3433  0.3433  0.4544
  0.4544  0.3476  0.3973  0.3973  0.4253

  free energy =  -0.143287749279E+04  energy without entropy=  -0.143284110515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4424(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0918
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.3286: real time    2.3288
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4030: real time    2.4357

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2041939E-04  (-0.6576513E-04)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7785478 magnetization 

  free energy =  -0.143287751321E+04  energy without entropy=  -0.143284097495E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5651: real time    0.5654
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0635: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16821.87889-17092.95519-17455.87775   194.04732  -306.79008  -350.75075
  Hartree  2789.18582  2717.22576  2345.00326    38.04693  -280.17290  -267.89262
  E(xc)   -3993.59109 -3989.29056 -3995.40189     1.59704     3.09076     1.85014
  Local    1748.34113  2084.22798  2820.24433  -212.83231   585.82149   612.09362
  n-local -2689.45782 -2689.45782 -2689.45782     0.00000     0.00000     0.00000
  augment  1409.23443  1409.23443  1409.23443     0.00000     0.00000     0.00000
  Kinetic 10509.77813 10510.19351 10521.00043    -4.29524     5.26037     8.87729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.01977   -26.45337   -20.88649    16.56373     7.20963     4.17767
  in kB     -17.06264   -18.79137   -14.83689    11.76618     5.12142     2.96764
  external pressure =      -16.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.73 kB
  Total+kin.     2.017       0.933       2.238      13.178       6.348       3.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.87751321 eV

  energy  without entropy=    -1432.84097495  energy(sigma->0) =    -1432.86533379
 
 d Force =-0.2008309E+00[-0.334E+00,-0.672E-01]  d Energy =-0.2015078E+00 0.677E-03
 d Force = 0.1159541E+02[ 0.947E+01, 0.137E+02]  d Ewald  = 0.1159475E+02 0.666E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.877513  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.478826 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5340: real time    0.6229
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36879.75 KBytes
  max/ min on nodes  :       4623.33       4602.80

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7022: real time   16.0652


--------------------------------------- Iteration   4425(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0957
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7221: real time    3.7225
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8527: real time    3.9095

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2105192E+00  (-0.7439094E-02)
 number of electron     896.0000152 magnetization 
 augmentation part      199.7790063 magnetization 

  free energy =  -0.143266697364E+04  energy without entropy=  -0.143262863637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4425(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0683: real time    0.1341
    SETDIJ:  cpu time    0.0255: real time    0.0273
     EDDAV:  cpu time    3.6245: real time    3.6264
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8552

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1069955E-01  (-0.1134396E-01)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7763906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.0991  1.9954  1.9954  1.6305  1.6305  1.5044  1.5044  1.2215  1.1514  0.9706
  0.9706  0.9217  0.9217  0.7458  0.6600  0.5926  0.5926  0.5898  0.5898  0.4858
  0.4858  0.1999  0.3611  0.3611  0.4567  0.4567  0.2643  0.4881  0.4357  0.4357
  0.3410  0.3410  0.3258  0.3258  0.4421  0.4212  0.3367

  free energy =  -0.143267767319E+04  energy without entropy=  -0.143263919446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4425(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0703
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5245: real time    3.5248
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6639: real time    3.6885

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4526084E-03  (-0.6482490E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7783202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7838
  2.0965  1.9889  1.9889  1.5775  1.5775  1.4947  1.4947  1.4098  1.2110  0.9693
  0.9693  0.9235  0.9235  0.7682  0.6283  0.6283  0.6433  0.5832  0.5832  0.4889
  0.4889  0.2034  0.4692  0.4692  0.3575  0.3575  0.2473  0.4130  0.4130  0.3125
  0.3125  0.3495  0.3495  0.3883  0.3883  0.4455  0.4455  0.4260

  free energy =  -0.143267812580E+04  energy without entropy=  -0.143263983020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4425(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0699
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2718: real time    2.2720
       DOS:  cpu time    0.0018: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3434: real time    2.3699

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3312602E-04  (-0.6993996E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.7783202 magnetization 

  free energy =  -0.143267815893E+04  energy without entropy=  -0.143263985677E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0787: real time    0.0787
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5654: real time    0.5657
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16815.56873-17114.27290-17452.86573   199.33570  -299.16806  -355.48736
  Hartree  2795.49881  2699.35788  2344.83097    41.59589  -274.68205  -271.98534
  E(xc)   -3993.63541 -3989.34439 -3995.51180     1.73098     3.15455     1.77781
  Local    1736.08662  2123.44437  2817.33827  -222.19211   572.42082   621.47117
  n-local -2689.87780 -2689.87780 -2689.87780     0.00000     0.00000     0.00000
  augment  1409.19244  1409.19244  1409.19244     0.00000     0.00000     0.00000
  Kinetic 10510.26197 10510.56509 10521.83971    -3.79217     5.66136     8.25521
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.67359   -26.56679   -20.68542    16.67828     7.38662     4.03149
  in kB     -16.81673   -18.87193   -14.69406    11.84755     5.24714     2.86380
  external pressure =      -16.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.83 kB
  Total+kin.     2.310       0.674       2.513      13.382       6.607       2.855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.67815893 eV

  energy  without entropy=    -1432.63985677  energy(sigma->0) =    -1432.66539154
 
 d Force =-0.1986347E+00[-0.331E+00,-0.659E-01]  d Energy =-0.1993543E+00 0.720E-03
 d Force = 0.1199603E+02[ 0.986E+01, 0.141E+02]  d Ewald  = 0.1199543E+02 0.598E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.678159  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.279472 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5409: real time    0.6762
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36881.72 KBytes
  max/ min on nodes  :       4620.80       4603.36

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6295: real time   16.1308


--------------------------------------- Iteration   4426(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1333
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7462: real time    3.7466
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8766: real time    3.9701

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2064764E+00  (-0.6996332E-02)
 number of electron     896.0000142 magnetization 
 augmentation part      199.7801278 magnetization 

  free energy =  -0.143247164944E+04  energy without entropy=  -0.143243459712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4426(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0584: real time    0.0942
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6218: real time    3.6222
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7745: real time    3.8113

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1099964E-01  (-0.1172762E-01)
 number of electron     896.0000142 magnetization 
 augmentation part      199.7813501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1424  2.1424  1.9135  1.6798  1.6798  1.3688  1.3688  1.0858  1.0858  0.9505
  0.9505  0.8965  0.7668  0.6748  0.6748  0.4766  0.4766  0.5291  0.5291  0.2064
  0.5223  0.3784  0.3784  0.4188  0.4188  0.2691  0.3226  0.3226  0.4537  0.4537
  0.3503  0.3746  0.3746  0.4086  0.4086

  free energy =  -0.143248264908E+04  energy without entropy=  -0.143244592049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4426(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0766
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5097: real time    3.5103
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6392: real time    3.6819

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4441634E-03  (-0.6916843E-03)
 number of electron     896.0000142 magnetization 
 augmentation part      199.7787952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1272  2.1272  1.9164  1.7420  1.7420  1.3929  1.3929  1.0781  1.0781  0.9922
  0.9479  0.9479  0.6807  0.6807  0.7505  0.4791  0.4791  0.5251  0.5251  0.1920
  0.3741  0.3741  0.5072  0.5072  0.4514  0.4514  0.2657  0.4886  0.3560  0.3560
  0.4195  0.4195  0.3704  0.3704  0.3375  0.3375

  free energy =  -0.143248309324E+04  energy without entropy=  -0.143244613781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4426(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0835
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3128: real time    2.3132
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.3760: real time    2.4254

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5339005E-04  (-0.7750871E-04)
 number of electron     896.0000142 magnetization 
 augmentation part      199.7787952 magnetization 

  free energy =  -0.143248314663E+04  energy without entropy=  -0.143244627924E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0026
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16811.69562-17134.09916-17449.24521   203.75822  -291.86443  -358.86750
  Hartree  2800.13920  2681.95635  2345.42531    44.71939  -269.69606  -275.06902
  E(xc)   -3993.66783 -3989.39819 -3995.60097     1.86559     3.19525     1.71370
  Local    1727.94490  2160.81342  2813.10268  -230.37534   560.03955   628.45601
  n-local -2690.25864 -2690.25864 -2690.25864     0.00000     0.00000     0.00000
  augment  1409.17132  1409.17132  1409.17132     0.00000     0.00000     0.00000
  Kinetic 10510.84913 10510.85013 10522.53819    -3.20244     5.89648     7.53644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.14902   -26.59625   -20.49879    16.76542     7.57080     3.76963
  in kB     -16.44409   -18.89287   -14.56148    11.90945     5.37798     2.67778
  external pressure =      -16.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      1.99 kB
  Total+kin.     2.707       0.499       2.778      13.565       6.836       2.459


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.48314663 eV

  energy  without entropy=    -1432.44627924  energy(sigma->0) =    -1432.47085750
 
 d Force =-0.1944007E+00[-0.326E+00,-0.624E-01]  d Energy =-0.1950123E+00 0.612E-03
 d Force = 0.1233310E+02[ 0.102E+02, 0.145E+02]  d Ewald  = 0.1233260E+02 0.499E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1269


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.483147  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.084459 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5430: real time    0.6232
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4618.55       4598.86

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6294: real time   16.0491


--------------------------------------- Iteration   4427(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0904
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8005: real time    3.8009
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9299: real time    3.9828

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2005929E+00  (-0.7288967E-02)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7824321 magnetization 

  free energy =  -0.143228250032E+04  energy without entropy=  -0.143224908499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4427(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1119
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6406: real time    3.6410
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8482

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1110863E-01  (-0.1185421E-01)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7772251 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1175  2.1175  1.9566  1.7692  1.7692  1.3731  1.3731  1.1855  1.1855  1.0078
  0.9557  0.9557  0.7777  0.7777  0.7512  0.6296  0.6296  0.4654  0.4654  0.5171
  0.5171  0.2114  0.5210  0.5210  0.3832  0.3832  0.3557  0.3557  0.2847  0.4249
  0.4249  0.4438  0.4350  0.4350  0.3746  0.3746  0.3456  0.3456

  free energy =  -0.143229360895E+04  energy without entropy=  -0.143226105687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4427(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0738
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4473: real time    3.4477
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5781: real time    3.6157

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4960128E-03  (-0.6525390E-03)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7774911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1458  2.0576  1.9389  1.7953  1.7953  1.3412  1.3412  1.2423  1.2423  1.0390
  0.9572  0.9572  0.7760  0.7760  0.7507  0.6942  0.6942  0.5146  0.5146  0.4483
  0.4483  0.5153  0.5153  0.2174  0.3736  0.3736  0.4957  0.4957  0.3546  0.3546
  0.4195  0.4195  0.4363  0.4363  0.2833  0.3696  0.3696  0.3482  0.3482

  free energy =  -0.143229410496E+04  energy without entropy=  -0.143226100939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4427(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0820
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.4057: real time    2.4059
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4706: real time    2.5162

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.5271276E-04  (-0.7534034E-04)
 number of electron     896.0000098 magnetization 
 augmentation part      199.7774911 magnetization 

  free energy =  -0.143229415767E+04  energy without entropy=  -0.143226131007E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16810.24115-17152.31010-17445.09154   207.25659  -284.88534  -360.86647
  Hartree  2802.78800  2665.50871  2346.62216    47.58097  -265.15078  -277.04944
  E(xc)   -3993.70393 -3989.46964 -3995.67687     2.00600     3.21151     1.65486
  Local    1724.09245  2195.60644  2807.72477  -237.45439   548.63772   632.88815
  n-local -2690.61198 -2690.61198 -2690.61198     0.00000     0.00000     0.00000
  augment  1409.12364  1409.12364  1409.12364     0.00000     0.00000     0.00000
  Kinetic 10511.58400 10511.05507 10523.05354    -2.55229     5.96843     6.75967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.60044   -26.72933   -20.48775    16.83688     7.78155     3.38677
  in kB     -16.05441   -18.98740   -14.55364    11.96022     5.52769     2.40582
  external pressure =      -16.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.10 kB
  Total+kin.     3.099       0.275       2.917      13.734       7.047       1.994


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29415767 eV

  energy  without entropy=    -1432.26131007  energy(sigma->0) =    -1432.28320847
 
 d Force =-0.1886346E+00[-0.320E+00,-0.571E-01]  d Energy =-0.1889890E+00 0.354E-03
 d Force = 0.1260291E+02[ 0.105E+02, 0.148E+02]  d Ewald  = 0.1260254E+02 0.364E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.294158  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.895470 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5410: real time    0.6248
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4619.67       4591.97

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7586: real time   16.0943


--------------------------------------- Iteration   4428(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7511: real time    3.7515
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8818: real time    3.9101

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1931669E+00  (-0.7283284E-02)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7777678 magnetization 

  free energy =  -0.143210093809E+04  energy without entropy=  -0.143207314557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4428(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0729
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6567: real time    3.6575
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7884: real time    3.8258

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1054939E-01  (-0.1127063E-01)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7774518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.2001  2.0031  2.0031  1.7705  1.4801  1.3227  1.3227  1.2385  1.0843  1.0036
  1.0036  0.8283  0.8283  0.6663  0.6663  0.7281  0.5024  0.5024  0.5460  0.5460
  0.4552  0.4552  0.2154  0.5203  0.2472  0.3491  0.3491  0.4755  0.3773  0.3773
  0.3211  0.3211  0.4226  0.3893  0.3893  0.3555

  free energy =  -0.143211148748E+04  energy without entropy=  -0.143208349403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4428(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0888
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4543: real time    3.4547
       DOS:  cpu time    0.0022: real time    1.5760
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5854: real time    5.2118

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4784540E-03  (-0.6411539E-03)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7763121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.1802  2.0280  2.0280  1.7611  1.4661  1.3531  1.3531  1.2596  1.0246  1.0246
  1.0425  0.8255  0.8255  0.6656  0.6656  0.6691  0.5604  0.5604  0.4813  0.4813
  0.1950  0.2330  0.5271  0.4406  0.4406  0.3588  0.3588  0.4607  0.4607  0.4652
  0.4652  0.3171  0.3171  0.3564  0.3564  0.3808  0.3808

  free energy =  -0.143211196593E+04  energy without entropy=  -0.143208408557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4428(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0641: real time    0.1016
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3456: real time    2.3459
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4369: real time    2.4750

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5206853E-04  (-0.7360998E-04)
 number of electron     895.9999957 magnetization 
 augmentation part      199.7763121 magnetization 

  free energy =  -0.143211201800E+04  energy without entropy=  -0.143208412955E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5534: real time    0.5536
    STRESS:  cpu time    0.1988: real time    0.1989
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16811.16519-17168.80065-17440.47693   209.77898  -278.23430  -361.47606
  Hartree  2803.73122  2649.89347  2348.48457    49.87215  -260.82524  -277.97555
  E(xc)   -3993.73648 -3989.55448 -3995.73965     2.14965     3.20793     1.60607
  Local    1724.26311  2227.84356  2801.22560  -243.05335   537.96905   634.76019
  n-local -2690.93186 -2690.93186 -2690.93186     0.00000     0.00000     0.00000
  augment  1409.07396  1409.07396  1409.07396     0.00000     0.00000     0.00000
  Kinetic 10512.45586 10511.14773 10523.43088    -1.83877     5.89921     5.95036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.94086   -26.95974   -20.56490    16.90867     8.01665     2.86501
  in kB     -15.58587   -19.15107   -14.60844    12.01121     5.69469     2.03519
  external pressure =      -16.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.18 kB
  Total+kin.     3.547       0.005       2.994      13.897       7.239       1.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.11201800 eV

  energy  without entropy=    -1432.08412955  energy(sigma->0) =    -1432.10272185
 
 d Force =-0.1818533E+00[-0.313E+00,-0.508E-01]  d Energy =-0.1821397E+00 0.286E-03
 d Force = 0.1280014E+02[ 0.106E+02, 0.150E+02]  d Ewald  = 0.1279991E+02 0.230E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1378


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.112018  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.713331 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5372: real time    0.6368
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4621.78       4589.30

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6522: real time   17.6369


--------------------------------------- Iteration   4429(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0741
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7563: real time    3.7567
       DOS:  cpu time    0.0019: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8871: real time    3.9217

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1855393E+00  (-0.6966881E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.7790039 magnetization 

  free energy =  -0.143192642660E+04  energy without entropy=  -0.143190281926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4429(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0974
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6873: real time    3.6877
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    3.8377: real time    3.8821

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9573952E-02  (-0.1022149E-01)
 number of electron     895.9999767 magnetization 
 augmentation part      199.7742411 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.2456  2.0072  2.0072  1.7228  1.6058  1.3576  1.3576  1.1547  1.1547  1.0184
  1.0184  0.8665  0.8665  0.7741  0.7741  0.6478  0.6478  0.4914  0.4914  0.6130
  0.6130  0.5866  0.4274  0.4274  0.2217  0.2403  0.4865  0.4865  0.3367  0.3367
  0.2926  0.3654  0.3654  0.3357  0.4075  0.4075  0.3876  0.3876  0.4192

  free energy =  -0.143193600056E+04  energy without entropy=  -0.143191246342E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4429(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0923
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4415: real time    3.4429
       DOS:  cpu time    0.0020: real time    0.0044
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5772: real time    3.6312

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4538708E-03  (-0.5624146E-03)
 number of electron     895.9999767 magnetization 
 augmentation part      199.7761135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.0984  2.0984  1.8421  1.7609  1.3063  1.3063  1.1786  1.1786  0.9554  0.9554
  0.8996  0.8996  0.7850  0.7850  0.7654  0.7654  0.4894  0.4894  0.2604  0.2604
  0.4123  0.4123  0.5036  0.5036  0.4509  0.4509  0.3651  0.3651  0.2801  0.2943
  0.4492  0.4492  0.3904  0.3651  0.3651

  free energy =  -0.143193645443E+04  energy without entropy=  -0.143191312763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4429(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0768
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2818: real time    2.2821
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3563: real time    2.3871

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4592666E-04  (-0.6378679E-04)
 number of electron     895.9999767 magnetization 
 augmentation part      199.7761135 magnetization 

  free energy =  -0.143193650035E+04  energy without entropy=  -0.143191311423E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16814.40418-17183.48581-17435.47156   211.28073  -271.90957  -360.70230
  Hartree  2802.80572  2635.60228  2350.75619    51.64279  -256.85931  -277.68940
  E(xc)   -3993.76516 -3989.64413 -3995.78556     2.29836     3.18637     1.56763
  Local    1728.53940  2256.94367  2793.95795  -247.14939   528.16906   633.91048
  n-local -2691.18469 -2691.18469 -2691.18469     0.00000     0.00000     0.00000
  augment  1409.02633  1409.02633  1409.02633     0.00000     0.00000     0.00000
  Kinetic 10513.48129 10511.16306 10523.68982    -1.08303     5.70348     5.15482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.13276   -27.21076   -20.64300    16.98946     8.29002     2.24124
  in kB     -15.01183   -19.32939   -14.66392    12.06860     5.88888     1.59208
  external pressure =      -16.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.30 kB
  Total+kin.     4.078      -0.257       3.069      14.060       7.425       0.865


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.93650035 eV

  energy  without entropy=    -1431.91311423  energy(sigma->0) =    -1431.92870498
 
 d Force =-0.1750394E+00[-0.306E+00,-0.438E-01]  d Energy =-0.1755176E+00 0.478E-03
 d Force = 0.1291881E+02[ 0.107E+02, 0.151E+02]  d Ewald  = 0.1291872E+02 0.912E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1561


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.936500  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.537813 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5381: real time    0.6715
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4620.23       4592.81

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6236: real time   16.0466


--------------------------------------- Iteration   4430(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0713
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7463: real time    3.7466
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8780: real time    3.9090

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1808989E+00  (-0.7813079E-02)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7778076 magnetization 

  free energy =  -0.143175555551E+04  energy without entropy=  -0.143173467601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4430(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0760
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6105: real time    3.6108
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7418: real time    3.7812

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1036037E-01  (-0.1100567E-01)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7764991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1076  2.1076  1.8291  1.7811  1.3755  1.3755  1.1772  1.1772  1.0369  1.0369
  0.8783  0.8783  0.9053  0.9053  0.7620  0.7620  0.5110  0.5110  0.5048  0.5048
  0.2411  0.2717  0.2717  0.4306  0.4306  0.3665  0.3665  0.5073  0.5073  0.2850
  0.5174  0.3327  0.4476  0.4476  0.3962  0.3962  0.3773

  free energy =  -0.143176591588E+04  energy without entropy=  -0.143174497678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4430(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0814
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4481: real time    3.4484
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6260

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5062392E-03  (-0.5914121E-03)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7762117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.1233  2.1233  1.7946  1.7946  1.4556  1.4556  1.1640  1.1640  1.0368  1.0368
  0.9785  0.9785  0.8504  0.8504  0.7551  0.7551  0.6489  0.6489  0.4944  0.4944
  0.4507  0.4507  0.5456  0.5456  0.2404  0.2404  0.3572  0.3572  0.2893  0.2893
  0.4400  0.4400  0.3377  0.4063  0.4063  0.3865  0.3998  0.3998

  free energy =  -0.143176642212E+04  energy without entropy=  -0.143174566090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4430(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0830
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2970: real time    2.2973
       DOS:  cpu time    0.0019: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    2.3599: real time    2.4106

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4182194E-04  (-0.6420284E-04)
 number of electron     895.9999597 magnetization 
 augmentation part      199.7762117 magnetization 

  free energy =  -0.143176646394E+04  energy without entropy=  -0.143174569608E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5543: real time    0.5547
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16819.87091-17196.30048-17430.14431   211.72456  -265.90199  -358.56584
  Hartree  2800.16869  2622.63569  2353.63770    53.03994  -253.20717  -276.21709
  E(xc)   -3993.78788 -3989.73321 -3995.81705     2.45314     3.14359     1.53922
  Local    1736.75253  2282.89209  2785.83915  -249.85472   519.12645   630.33630
  n-local -2691.41895 -2691.41895 -2691.41895     0.00000     0.00000     0.00000
  augment  1409.00093  1409.00093  1409.00093     0.00000     0.00000     0.00000
  Kinetic 10514.60654 10511.09725 10523.86666    -0.29604     5.42314     4.39782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.18053   -27.45815   -20.66735    17.06687     8.58401     1.49041
  in kB     -14.33540   -19.50512   -14.68122    12.12359     6.09773     1.05872
  external pressure =      -16.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.46 kB
  Total+kin.     4.691      -0.493       3.180      14.212       7.596       0.217


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.76646394 eV

  energy  without entropy=    -1431.74569608  energy(sigma->0) =    -1431.75954132
 
 d Force =-0.1694862E+00[-0.301E+00,-0.376E-01]  d Energy =-0.1700364E+00 0.550E-03
 d Force = 0.1295411E+02[ 0.108E+02, 0.151E+02]  d Ewald  = 0.1295414E+02-0.329E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.766464  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.367777 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5415: real time    0.6086
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.95 KBytes
  max/ min on nodes  :       4626.14       4588.45

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5205: real time   15.8964


--------------------------------------- Iteration   4431(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0668
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7510: real time    3.7513
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8805: real time    3.9077

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1770167E+00  (-0.7773241E-02)
 number of electron     895.9999522 magnetization 
 augmentation part      199.7812719 magnetization 

  free energy =  -0.143158940541E+04  energy without entropy=  -0.143156813676E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4431(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0870
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6799: real time    3.6802
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8614

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1048911E-01  (-0.1111742E-01)
 number of electron     895.9999522 magnetization 
 augmentation part      199.7760502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7633
  2.0990  2.0990  1.5778  1.5778  1.4464  1.4464  1.1355  1.1355  1.0205  1.0205
  0.9694  0.7842  0.7449  0.7449  0.6450  0.6450  0.4874  0.4874  0.5199  0.5199
  0.2377  0.2650  0.2650  0.3704  0.3704  0.4599  0.4599  0.5065  0.4088  0.4088
  0.3052  0.4252  0.4252  0.3508  0.3508

  free energy =  -0.143159989451E+04  energy without entropy=  -0.143157880330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4431(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0789
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4436: real time    3.4439
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5706: real time    3.6175

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5259394E-03  (-0.5937017E-03)
 number of electron     895.9999522 magnetization 
 augmentation part      199.7770992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7591
  2.1026  2.1026  1.5894  1.5894  1.4027  1.4027  1.2020  1.2020  1.0319  1.0319
  0.9844  0.6791  0.6791  0.7892  0.7508  0.7508  0.4401  0.4401  0.4551  0.4551
  0.4965  0.4965  0.2639  0.2639  0.2516  0.4854  0.4854  0.3773  0.3773  0.4920
  0.3059  0.3207  0.4089  0.4089  0.4166  0.3971

  free energy =  -0.143160042045E+04  energy without entropy=  -0.143157927777E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4431(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0703
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3807: real time    2.3809
       DOS:  cpu time    0.0018: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4448: real time    2.4788

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4858891E-04  (-0.6944578E-04)
 number of electron     895.9999522 magnetization 
 augmentation part      199.7770992 magnetization 

  free energy =  -0.143160046904E+04  energy without entropy=  -0.143157930055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0661: real time    0.0665
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16827.46034-17207.20195-17424.55919   211.08001  -260.19690  -355.09930
  Hartree  2795.32117  2610.65932  2357.25082    53.82898  -249.83015  -273.62130
  E(xc)   -3993.81465 -3989.82831 -3995.84127     2.61098     3.07980     1.52357
  Local    1749.21924  2305.92108  2776.76296  -250.88288   510.73111   624.16102
  n-local -2691.60920 -2691.60920 -2691.60920     0.00000     0.00000     0.00000
  augment  1408.98060  1408.98060  1408.98060     0.00000     0.00000     0.00000
  Kinetic 10515.81327 10510.97707 10523.95039     0.50218     5.10496     3.68669
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.18138   -27.73288   -20.69637    17.13927     8.88882     0.65068
  in kB     -13.62565   -19.70028   -14.70183    12.17502     6.31424     0.46222
  external pressure =      -16.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      2.63 kB
  Total+kin.     5.316      -0.727       3.286      14.352       7.747      -0.463


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.60046904 eV

  energy  without entropy=    -1431.57930055  energy(sigma->0) =    -1431.59341288
 
 d Force =-0.1655288E+00[-0.298E+00,-0.332E-01]  d Energy =-0.1659949E+00 0.466E-03
 d Force = 0.1290557E+02[ 0.107E+02, 0.151E+02]  d Ewald  = 0.1290571E+02-0.137E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.600469  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.201782 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5425: real time    0.6092
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4627.83       4582.97

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6851: real time   15.9861


--------------------------------------- Iteration   4432(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0881
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7756: real time    3.7765
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9065: real time    3.9547

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1718557E+00  (-0.4897858E-02)
 number of electron     895.9999582 magnetization 
 augmentation part      199.7780754 magnetization 

  free energy =  -0.143142856473E+04  energy without entropy=  -0.143140333714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4432(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0566: real time    0.0882
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6474: real time    3.6477
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time    3.7965: real time    3.8362

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8564213E-02  (-0.9268506E-02)
 number of electron     895.9999582 magnetization 
 augmentation part      199.7763146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1130  2.1130  1.5585  1.5585  1.4700  1.4700  1.2984  1.2430  1.0188  1.0188
  1.0371  0.7410  0.7410  0.7762  0.7762  0.7734  0.5253  0.5253  0.5524  0.5524
  0.5858  0.2233  0.2678  0.2678  0.4747  0.4747  0.4918  0.4918  0.3933  0.3933
  0.3068  0.3068  0.4058  0.4058  0.4128  0.3878  0.4043  0.4043

  free energy =  -0.143143712894E+04  energy without entropy=  -0.143141182834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4432(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1017
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4286: real time    3.4289
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0080: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time    3.5580: real time    3.6261

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3981477E-03  (-0.5484032E-03)
 number of electron     895.9999582 magnetization 
 augmentation part      199.7773189 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.1105  2.1105  1.6582  1.6582  1.5391  1.5391  1.2504  1.2504  1.0349  1.0349
  0.9673  0.8645  0.8645  0.7526  0.7526  0.7666  0.6206  0.6206  0.5051  0.5051
  0.5373  0.5373  0.2222  0.3302  0.3302  0.2554  0.2554  0.5673  0.4153  0.4153
  0.4881  0.4881  0.3425  0.3425  0.3505  0.4079  0.4079  0.4389  0.3996

  free energy =  -0.143143752709E+04  energy without entropy=  -0.143141231327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4432(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1110
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2403: real time    2.2405
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3039: real time    2.3792

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2631159E-04  (-0.6310832E-04)
 number of electron     895.9999582 magnetization 
 augmentation part      199.7773189 magnetization 

  free energy =  -0.143143755340E+04  energy without entropy=  -0.143141221933E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16837.05244-17216.17133-17418.77331   209.32253  -254.77201  -350.34783
  Hartree  2788.97501  2600.34703  2360.99676    53.93035  -246.73323  -269.76321
  E(xc)   -3993.84035 -3989.93278 -3995.85522     2.77323     2.99920     1.52164
  Local    1765.18326  2325.35200  2767.44952  -250.09361   502.97037   615.26823
  n-local -2691.79629 -2691.79629 -2691.79629     0.00000     0.00000     0.00000
  augment  1408.97861  1408.97861  1408.97861     0.00000     0.00000     0.00000
  Kinetic 10517.07187 10510.87571 10523.96993     1.29123     4.76730     3.03530
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.11181   -27.97854   -20.66149    17.22373     9.23163    -0.28587
  in kB     -12.86587   -19.87478   -14.67706    12.23502     6.55776    -0.20307
  external pressure =      -15.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.83 kB
  Total+kin.     5.973      -0.919       3.433      14.491       7.902      -1.178


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.43755340 eV

  energy  without entropy=    -1431.41221933  energy(sigma->0) =    -1431.42910871
 
 d Force =-0.1625877E+00[-0.295E+00,-0.300E-01]  d Energy =-0.1629156E+00 0.328E-03
 d Force = 0.1277530E+02[ 0.106E+02, 0.150E+02]  d Ewald  = 0.1277550E+02-0.200E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1209


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.437553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.038866 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5348: real time    0.6293
    FEWALD:  cpu time    0.0079: real time    0.0112

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4626.98       4584.23

    ORTHCH:  cpu time    0.2550: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5025: real time   15.9334


--------------------------------------- Iteration   4433(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0667
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7756: real time    3.7760
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9036: real time    3.9311

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1686278E+00  (-0.5030487E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7823607 magnetization 

  free energy =  -0.143126889927E+04  energy without entropy=  -0.143123550034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4433(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0676
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6479: real time    3.6482
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0572: real time    0.0618
    MIXING:  cpu time    0.0076: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7754: real time    3.8142

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8128738E-02  (-0.8789984E-02)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7796093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.1137  2.0669  1.8120  1.8120  1.3684  1.3684  1.1066  1.1066  1.0573  0.9711
  0.9711  0.9047  0.5699  0.5699  0.7196  0.7196  0.6715  0.6715  0.5447  0.5447
  0.4914  0.4914  0.4055  0.4055  0.2477  0.2477  0.3273  0.3273  0.3873  0.3873
  0.4470  0.4470  0.4274  0.3540  0.3540  0.3876

  free energy =  -0.143127702800E+04  energy without entropy=  -0.143124363245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4433(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.1710
    SETDIJ:  cpu time    0.0255: real time    0.0278
     EDDAV:  cpu time    3.5098: real time    3.5109
       DOS:  cpu time    0.0021: real time    0.0708
    CHARGE:  cpu time    0.0566: real time    0.0878
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6354: real time    3.8792

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3690995E-03  (-0.5184556E-03)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7799636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  2.1524  2.1524  1.7640  1.7640  1.3961  1.3961  1.1529  1.1030  1.1030  0.9891
  0.9891  0.8667  0.7976  0.7976  0.5741  0.5741  0.7225  0.7225  0.5137  0.5137
  0.5433  0.5433  0.3980  0.3980  0.2469  0.2469  0.3968  0.3968  0.3277  0.3277
  0.4528  0.4528  0.4310  0.3771  0.3771  0.3865  0.3372

  free energy =  -0.143127739710E+04  energy without entropy=  -0.143124428524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4433(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.2481
    SETDIJ:  cpu time    0.0254: real time    0.0289
     EDDAV:  cpu time    2.2649: real time    2.2722
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3261: real time    2.5481

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.6400587E-05  (-0.6448774E-04)
 number of electron     895.9999765 magnetization 
 augmentation part      199.7799636 magnetization 

  free energy =  -0.143127740350E+04  energy without entropy=  -0.143124408481E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0405: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16848.50981-17223.21785-17412.83651   206.43088  -249.59919  -344.36751
  Hartree  2781.27561  2591.24885  2365.11520    53.15108  -243.70692  -264.86305
  E(xc)   -3993.87093 -3990.04621 -3995.86266     2.93641     2.89871     1.53783
  Local    1784.32048  2341.63065  2757.69568  -247.27198   495.55082   603.97507
  n-local -2691.97482 -2691.97482 -2691.97482     0.00000     0.00000     0.00000
  augment  1408.98414  1408.98414  1408.98414     0.00000     0.00000     0.00000
  Kinetic 10518.34233 10510.81121 10523.92281     2.05129     4.44709     2.41413
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.06447   -28.19551   -20.58763    17.29767     9.59051    -1.30353
  in kB     -12.12189   -20.02891   -14.62459    12.28754     6.81270    -0.92597
  external pressure =      -15.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.04 kB
  Total+kin.     6.598      -1.069       3.603      14.612       8.051      -1.918


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.27740350 eV

  energy  without entropy=    -1431.24408481  energy(sigma->0) =    -1431.26629727
 
 d Force =-0.1599972E+00[-0.293E+00,-0.274E-01]  d Energy =-0.1601499E+00 0.153E-03
 d Force = 0.1256638E+02[ 0.103E+02, 0.148E+02]  d Ewald  = 0.1256660E+02-0.226E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.277404  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.878716 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5431: real time    0.6323
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4626.84       4582.55

    ORTHCH:  cpu time    0.2547: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6012: real time   16.3309


--------------------------------------- Iteration   4434(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0785
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7846: real time    3.7850
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9138: real time    3.9526

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1663323E+00  (-0.6371438E-02)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7842143 magnetization 

  free energy =  -0.143111106477E+04  energy without entropy=  -0.143106655358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4434(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0712
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6754: real time    3.6758
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8073: real time    3.8462

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9324300E-02  (-0.1010113E-01)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7805420 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.1134  1.9926  1.9926  1.9562  1.6462  1.3401  1.1239  1.1239  1.1224  1.1224
  0.8835  0.8835  0.9484  0.9484  0.7519  0.7519  0.5984  0.5984  0.5874  0.5874
  0.5175  0.5175  0.2390  0.2390  0.2384  0.3840  0.3840  0.3983  0.3983  0.5408
  0.4686  0.4686  0.2793  0.3398  0.3398  0.4180  0.4061  0.4017  0.4017

  free energy =  -0.143112038907E+04  energy without entropy=  -0.143107582833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4434(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0969
    SETDIJ:  cpu time    0.0253: real time    0.0272
     EDDAV:  cpu time    3.4879: real time    3.4883
       DOS:  cpu time    0.0019: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6221: real time    3.6780

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4536131E-03  (-0.5829474E-03)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7814145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  1.9929  1.9929  1.8335  1.8335  1.5405  1.1548  1.1548  0.9312  0.9312  1.0459
  0.9353  0.9353  0.9462  0.6513  0.6513  0.6067  0.6067  0.5207  0.5207  0.5857
  0.4077  0.4077  0.4777  0.4777  0.4072  0.4072  0.2335  0.3435  0.3435  0.2801
  0.2801  0.3305  0.4029  0.3780  0.3558

  free energy =  -0.143112084268E+04  energy without entropy=  -0.143107666546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4434(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0878
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3048: real time    2.3050
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3778: real time    2.4204

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5045060E-04  (-0.6997518E-04)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7814145 magnetization 

  free energy =  -0.143112089313E+04  energy without entropy=  -0.143107648454E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5576: real time    0.5588
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16861.68169-17228.37748-17406.78835   202.38789  -244.64638  -337.22502
  Hartree  2772.03755  2583.40331  2369.67517    51.74144  -240.92166  -258.96854
  E(xc)   -3993.91709 -3990.17670 -3995.87105     3.09972     2.78493     1.56872
  Local    1806.61517  2354.70710  2747.41298  -242.66130   488.60532   590.39937
  n-local -2692.10662 -2692.10662 -2692.10662     0.00000     0.00000     0.00000
  augment  1408.97547  1408.97547  1408.97547     0.00000     0.00000     0.00000
  Kinetic 10519.61971 10510.80332 10523.78074     2.75089     4.14214     1.83593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.08898   -28.40307   -20.55314    17.31865     9.96435    -2.38954
  in kB     -11.42894   -20.17636   -14.60009    12.30245     7.07826    -1.69743
  external pressure =      -15.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.23 kB
  Total+kin.     7.157      -1.193       3.739      14.686       8.195      -2.674


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.12089313 eV

  energy  without entropy=    -1431.07648454  energy(sigma->0) =    -1431.10609027
 
 d Force =-0.1564101E+00[-0.288E+00,-0.246E-01]  d Energy =-0.1565104E+00 0.100E-03
 d Force = 0.1228301E+02[ 0.101E+02, 0.145E+02]  d Ewald  = 0.1228318E+02-0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1444


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.120893  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.722206 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5439: real time    0.6018
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4627.41       4577.91

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6836: real time   16.0934


--------------------------------------- Iteration   4435(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.1310
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7849: real time    3.7853
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9240: real time    4.0057

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1615501E+00  (-0.7147530E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.7841791 magnetization 

  free energy =  -0.143095929262E+04  energy without entropy=  -0.143090186839E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4435(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.1161
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6730: real time    3.6734
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8252: real time    3.8836

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1031252E-01  (-0.1105971E-01)
 number of electron     896.0000049 magnetization 
 augmentation part      199.7815296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0214  2.0214  1.9104  1.9104  1.4719  1.1864  1.1864  1.1555  1.1555  0.9593
  0.9593  0.9940  0.9599  0.7003  0.7003  0.6179  0.6179  0.5026  0.5026  0.5786
  0.5786  0.5741  0.3354  0.3354  0.4896  0.4896  0.2483  0.2756  0.2756  0.4327
  0.4327  0.3628  0.3628  0.4001  0.4001  0.3571  0.3771

  free energy =  -0.143096960514E+04  energy without entropy=  -0.143091206278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4435(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0725: real time    0.1028
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5189: real time    3.5192
       DOS:  cpu time    0.0022: real time    0.0040
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6852: real time    3.7181

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4787002E-03  (-0.6287709E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      199.7826178 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.0588  2.0588  1.9121  1.9121  1.3915  1.2157  1.2157  1.1621  1.1621  1.0390
  0.9731  0.9731  0.9478  0.7239  0.7239  0.6060  0.6060  0.6994  0.6075  0.5803
  0.5803  0.4477  0.4477  0.4856  0.4856  0.3380  0.3380  0.2631  0.2631  0.2760
  0.4344  0.4344  0.3583  0.3583  0.3891  0.3891  0.3872  0.3872

  free energy =  -0.143097008384E+04  energy without entropy=  -0.143091277913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4435(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0676
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2810: real time    2.2811
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3448: real time    2.3762

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4384694E-04  (-0.6998897E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      199.7826178 magnetization 

  free energy =  -0.143097012769E+04  energy without entropy=  -0.143091272098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5641: real time    0.5732
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0411: real time    0.0613
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0015
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16876.40885-17231.71861-17400.65460   197.17975  -239.87897  -328.99966
  Hartree  2761.11615  2576.93482  2374.83876    49.71912  -238.03118  -252.18813
  E(xc)   -3993.98383 -3990.32694 -3995.88142     3.25953     2.65574     1.61854
  Local    1832.08699  2364.59125  2736.52626  -236.27871   481.71823   574.78012
  n-local -2692.20927 -2692.20927 -2692.20927     0.00000     0.00000     0.00000
  augment  1408.94538  1408.94538  1408.94538     0.00000     0.00000     0.00000
  Kinetic 10520.85832 10510.88445 10523.53029     3.38146     3.87086     1.28852
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.22659   -28.53040   -20.53607    17.26115    10.33468    -3.50061
  in kB     -10.81633   -20.26680   -14.58797    12.26160     7.34132    -2.48668
  external pressure =      -15.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.41 kB
  Total+kin.     7.625      -1.239       3.855      14.694       8.327      -3.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.97012769 eV

  energy  without entropy=    -1430.91272098  energy(sigma->0) =    -1430.95099212
 
 d Force =-0.1501888E+00[-0.281E+00,-0.196E-01]  d Energy =-0.1507654E+00 0.577E-03
 d Force = 0.1193424E+02[ 0.970E+01, 0.142E+02]  d Ewald  = 0.1193434E+02-0.965E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.2365


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.970128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.571440 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5420: real time    0.6100
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4625.58       4579.45

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7566: real time   16.3655


--------------------------------------- Iteration   4436(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.2214
    SETDIJ:  cpu time    0.0250: real time    0.0348
     EDDAV:  cpu time    3.8067: real time    3.8222
       DOS:  cpu time    0.0022: real time    0.0051
    CHARGE:  cpu time    0.0577: real time    0.0676
    MIXING:  cpu time    0.0024: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.9359: real time    4.1573

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1507988E+00  (-0.6495553E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.7844966 magnetization 

  free energy =  -0.143081928499E+04  energy without entropy=  -0.143074779111E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4436(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0988
    SETDIJ:  cpu time    0.0242: real time    0.0271
     EDDAV:  cpu time    3.6746: real time    3.6769
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8721

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8897285E-02  (-0.9742059E-02)
 number of electron     896.0000035 magnetization 
 augmentation part      199.7838468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.0438  2.0438  2.0280  1.4524  1.2358  1.2358  1.2711  1.2711  0.9108  0.9108
  0.8406  0.8406  0.8580  0.8580  0.6589  0.6589  0.5185  0.5185  0.5972  0.3210
  0.3210  0.4686  0.4686  0.5035  0.5035  0.4497  0.4497  0.2723  0.3322  0.3322
  0.3036  0.3263  0.3921  0.3921  0.3920

  free energy =  -0.143082818228E+04  energy without entropy=  -0.143075698997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4436(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0742: real time    0.1182
    SETDIJ:  cpu time    0.0249: real time    0.0268
     EDDAV:  cpu time    3.5307: real time    3.5311
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6978: real time    3.7483

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4621900E-03  (-0.6142857E-03)
 number of electron     896.0000035 magnetization 
 augmentation part      199.7846970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.0590  2.0590  2.0121  1.4701  1.2441  1.2441  1.2705  1.2705  1.0207  1.0207
  0.9162  0.9162  0.8522  0.8522  0.6616  0.6616  0.4991  0.4991  0.5783  0.5783
  0.5922  0.2304  0.3113  0.3113  0.4091  0.4091  0.3223  0.3223  0.4404  0.4404
  0.3417  0.3417  0.3921  0.3921  0.3967  0.4360

  free energy =  -0.143082864447E+04  energy without entropy=  -0.143075733525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4436(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0972
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.3119: real time    2.3123
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3764: real time    2.4348

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1404197E-04  (-0.7331556E-04)
 number of electron     896.0000035 magnetization 
 augmentation part      199.7846970 magnetization 

  free energy =  -0.143082865851E+04  energy without entropy=  -0.143075733236E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5624: real time    0.5626
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0633: real time    0.0636
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16892.52502-17233.34203-17394.44430   190.79447  -235.26096  -319.78275
  Hartree  2749.18629  2571.60376  2380.08985    46.79857  -235.33655  -244.47475
  E(xc)   -3994.04963 -3990.48254 -3995.87926     3.41711     2.51504     1.68372
  Local    1859.93011  2371.60068  2725.51868  -227.79321   475.13300   557.17744
  n-local -2692.30767 -2692.30767 -2692.30767     0.00000     0.00000     0.00000
  augment  1408.94379  1408.94379  1408.94379     0.00000     0.00000     0.00000
  Kinetic 10522.06717 10511.09110 10523.19842     3.94182     3.62827     0.79093
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.38644   -28.52438   -20.51197    17.15877    10.67880    -4.60542
  in kB     -10.21952   -20.26253   -14.57085    12.18887     7.58577    -3.27150
  external pressure =      -15.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.62 kB
  Total+kin.     8.069      -1.170       3.967      14.661       8.433      -4.129


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.82865851 eV

  energy  without entropy=    -1430.75733236  energy(sigma->0) =    -1430.80488313
 
 d Force =-0.1405671E+00[-0.270E+00,-0.111E-01]  d Energy =-0.1414692E+00 0.902E-03
 d Force = 0.1152950E+02[ 0.929E+01, 0.138E+02]  d Ewald  = 0.1152946E+02 0.444E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0869: real time    0.1685


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.828659  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.429971 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5509: real time    0.6551
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4626.42       4580.16

    ORTHCH:  cpu time    0.2562: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.8024: real time   16.5330


--------------------------------------- Iteration   4437(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0813
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7712: real time    3.7716
       DOS:  cpu time    0.0020: real time    0.0055
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9017: real time    3.9462

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1364979E+00  (-0.5308347E-02)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7890479 magnetization 

  free energy =  -0.143069214657E+04  energy without entropy=  -0.143060775688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4437(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0744
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6711: real time    3.6715
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8106: real time    3.8406

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7988186E-02  (-0.8694404E-02)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7873148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.0907  2.0907  2.0901  1.4044  1.3754  1.3754  1.2238  1.2238  1.1145  0.9273
  0.9273  0.8982  0.8982  0.7765  0.7765  0.7672  0.6791  0.6791  0.5228  0.5228
  0.3223  0.3223  0.2395  0.4069  0.4069  0.5425  0.5425  0.4549  0.4549  0.3197
  0.3197  0.3184  0.4050  0.4050  0.3559  0.3559  0.4273  0.4273

  free energy =  -0.143070013476E+04  energy without entropy=  -0.143061544272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4437(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0788
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4674: real time    3.4677
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6148: real time    3.6423

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3493089E-03  (-0.5367069E-03)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7870283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.0912  2.0912  1.9878  1.5463  1.5463  1.4016  1.2133  1.2133  1.0845  1.0845
  0.9706  0.9706  0.8255  0.8255  0.7474  0.7474  0.6811  0.6811  0.5137  0.5137
  0.5896  0.3193  0.3193  0.2395  0.4835  0.4835  0.3902  0.3902  0.2954  0.2954
  0.4418  0.4418  0.4040  0.4040  0.4471  0.4471  0.3547  0.3547  0.3963

  free energy =  -0.143070048407E+04  energy without entropy=  -0.143061600721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4437(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0879
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2091: real time    2.2093
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2743: real time    2.3256

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3415826E-04  (-0.6126731E-04)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7870283 magnetization 

  free energy =  -0.143070051823E+04  energy without entropy=  -0.143061600448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16909.85807-17233.38259-17388.14888   183.22372  -230.76119  -309.67831
  Hartree  2736.23810  2567.66372  2385.35209    43.24864  -232.68534  -235.96348
  E(xc)   -3994.12113 -3990.65281 -3995.86507     3.56525     2.36748     1.76328
  Local    1890.00262  2375.58859  2714.50663  -217.52155   468.68539   537.82297
  n-local -2692.34065 -2692.34065 -2692.34065     0.00000     0.00000     0.00000
  augment  1408.95654  1408.95654  1408.95654     0.00000     0.00000     0.00000
  Kinetic 10523.20059 10511.41576 10522.70488     4.45398     3.41185     0.35363
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.55347   -28.38291   -20.46594    16.97003    11.01820    -5.70191
  in kB      -9.62782   -20.16203   -14.53815    12.05480     7.82687    -4.05040
  external pressure =      -14.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      3.87 kB
  Total+kin.     8.504      -0.988       4.083      14.557       8.533      -4.809


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.70051823 eV

  energy  without entropy=    -1430.61600448  energy(sigma->0) =    -1430.67234698
 
 d Force =-0.1272412E+00[-0.256E+00, 0.109E-02]  d Energy =-0.1281403E+00 0.899E-03
 d Force = 0.1107847E+02[ 0.883E+01, 0.133E+02]  d Ewald  = 0.1107826E+02 0.204E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.700518  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.301831 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5449: real time    0.7285
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4627.27       4578.05

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5796: real time   16.0094


--------------------------------------- Iteration   4438(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0995
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8280: real time    3.8283
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9603: real time    4.0173

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1181020E+00  (-0.4843183E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7910650 magnetization 

  free energy =  -0.143058238203E+04  energy without entropy=  -0.143048608657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4438(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0792
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6842: real time    3.6846
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8253: real time    3.8576

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7574138E-02  (-0.8375828E-02)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7883209 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.1465  1.8968  1.8968  1.6770  1.6770  1.1373  1.1373  1.0633  1.0633  0.9341
  0.9341  0.9341  0.9341  0.6578  0.6578  0.5304  0.5304  0.5812  0.5812  0.2212
  0.5441  0.5441  0.2598  0.3356  0.3356  0.3084  0.4273  0.4273  0.4117  0.4117
  0.4894  0.4578  0.4578  0.3770  0.3770  0.3952

  free energy =  -0.143058995617E+04  energy without entropy=  -0.143049405704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4438(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0685: real time    0.1011
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4819: real time    3.4822
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6440: real time    3.6775

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3268765E-03  (-0.5507319E-03)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7896179 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.1011  1.9376  1.9376  1.7005  1.7005  1.1235  1.1235  1.0813  1.0813  0.9397
  0.9397  0.9317  0.9317  0.6874  0.6874  0.5343  0.5343  0.6039  0.6039  0.5816
  0.2307  0.2559  0.4327  0.4327  0.3389  0.3389  0.5097  0.5097  0.4810  0.4810
  0.4021  0.4021  0.3089  0.3762  0.3762  0.3547  0.3943

  free energy =  -0.143059028304E+04  energy without entropy=  -0.143049428314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4438(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0714
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2179: real time    2.2181
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2911: real time    2.3179

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2810390E-04  (-0.6365398E-04)
 number of electron     895.9999930 magnetization 
 augmentation part      199.7896179 magnetization 

  free energy =  -0.143059031115E+04  energy without entropy=  -0.143049441198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16928.23450-17232.00453-17381.74066   174.46433  -226.35591  -298.80262
  Hartree  2722.37528  2564.74885  2391.32331    38.98010  -230.13024  -226.78749
  E(xc)   -3994.19794 -3990.82945 -3995.84080     3.70347     2.21215     1.85545
  Local    1922.02901  2377.18363  2702.74481  -205.38769   462.34598   517.03874
  n-local -2692.34700 -2692.34700 -2692.34700     0.00000     0.00000     0.00000
  augment  1408.98042  1408.98042  1408.98042     0.00000     0.00000     0.00000
  Kinetic 10524.22279 10511.87946 10522.06143     4.93310     3.23159    -0.02106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.80342   -28.02008   -20.44996    16.69331    11.30356    -6.71699
  in kB      -9.09501   -19.90430   -14.52680    11.85823     8.02958    -4.77147
  external pressure =      -14.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.14 kB
  Total+kin.     8.877      -0.631       4.165      14.382       8.592      -5.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.59031115 eV

  energy  without entropy=    -1430.49441198  energy(sigma->0) =    -1430.55834476
 
 d Force =-0.1098070E+00[-0.237E+00, 0.174E-01]  d Energy =-0.1102071E+00 0.400E-03
 d Force = 0.1059069E+02[ 0.834E+01, 0.128E+02]  d Ewald  = 0.1059030E+02 0.391E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.590311  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.191624 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5379: real time    0.7536
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4631.06       4579.31

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6918: real time   16.1871


--------------------------------------- Iteration   4439(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0789
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8294: real time    3.8299
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9611: real time    3.9984

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.9442981E-01  (-0.4635484E-02)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7937788 magnetization 

  free energy =  -0.143049585323E+04  energy without entropy=  -0.143039169997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4439(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0759
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6782: real time    3.6785
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8095: real time    3.8490

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6625928E-02  (-0.7337511E-02)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7907080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.1223  1.9945  1.8735  1.7188  1.7188  1.1369  1.1369  1.0679  1.0679  0.9551
  0.9551  0.9891  0.9891  0.7870  0.7870  0.7102  0.7102  0.5027  0.5027  0.5480
  0.5480  0.5705  0.5492  0.4610  0.4610  0.2369  0.3624  0.3624  0.2883  0.2883
  0.3382  0.3382  0.4171  0.4171  0.4342  0.4342  0.4039  0.3505  0.3455

  free energy =  -0.143050247916E+04  energy without entropy=  -0.143039823040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4439(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0705
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4104: real time    3.4112
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5523: real time    3.5773

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3116938E-03  (-0.4326766E-03)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7921034 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.1299  2.1299  1.8201  1.8201  1.5370  1.1812  1.1812  1.1257  1.1257  0.9269
  0.9269  0.8898  0.7337  0.7337  0.6102  0.6102  0.4857  0.4857  0.5547  0.5547
  0.2370  0.3583  0.3583  0.4755  0.4755  0.2952  0.2952  0.3780  0.3780  0.4235
  0.4235  0.4004  0.4004  0.3361  0.3608

  free energy =  -0.143050279085E+04  energy without entropy=  -0.143039849070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4439(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0903
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1492: real time    2.1495
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2262: real time    2.2668

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3583328E-04  (-0.4922540E-04)
 number of electron     896.0000025 magnetization 
 augmentation part      199.7921034 magnetization 

  free energy =  -0.143050282668E+04  energy without entropy=  -0.143039848360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5678: real time    0.5680
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0412: real time    0.0459
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16947.48164-17229.40103-17375.17127   164.51675  -222.03053  -287.28596
  Hartree  2707.56867  2562.76233  2397.68191    33.83873  -227.56776  -217.26217
  E(xc)   -3994.28105 -3991.01139 -3995.81276     3.82809     2.05260     1.95994
  Local    1955.81669  2376.57546  2690.37612  -191.19467   455.99684   495.29839
  n-local -2692.25838 -2692.25838 -2692.25838     0.00000     0.00000     0.00000
  augment  1409.00494  1409.00494  1409.00494     0.00000     0.00000     0.00000
  Kinetic 10525.08396 10512.44232 10521.30215     5.39605     3.07962    -0.33920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.17830   -27.51723   -20.50876    16.38495    11.53077    -7.62901
  in kB      -8.65096   -19.54709   -14.56857    11.63918     8.19098    -5.41933
  external pressure =      -14.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.40 kB
  Total+kin.     9.164      -0.159       4.181      14.177       8.613      -5.925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.50282668 eV

  energy  without entropy=    -1430.39848360  energy(sigma->0) =    -1430.46804565
 
 d Force =-0.8738968E-01[-0.213E+00, 0.381E-01]  d Energy =-0.8748446E-01 0.948E-04
 d Force = 0.1007476E+02[ 0.783E+01, 0.123E+02]  d Ewald  = 0.1007418E+02 0.571E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.502827  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.104139 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5404: real time    0.6634
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4630.36       4578.33

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5209: real time   15.9484


--------------------------------------- Iteration   4440(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0780
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7552: real time    3.7555
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8852: real time    3.9229

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6737459E-01  (-0.4226969E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7945999 magnetization 

  free energy =  -0.143043541626E+04  energy without entropy=  -0.143032616308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4440(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0577: real time    0.1142
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6844: real time    3.6847
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8361: real time    3.8935

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6528437E-02  (-0.7191064E-02)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7934505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.1663  2.1663  1.8356  1.8356  1.5297  1.2562  1.2562  1.1561  1.1561  0.9496
  0.9496  0.9297  0.7490  0.7490  0.6439  0.6439  0.4907  0.4907  0.6067  0.6067
  0.3422  0.3422  0.2420  0.4138  0.4138  0.2906  0.2906  0.5201  0.4536  0.4536
  0.3992  0.3992  0.3428  0.4253  0.4253  0.4284  0.3800

  free energy =  -0.143044194470E+04  energy without entropy=  -0.143033286292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4440(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0659
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4138: real time    3.4141
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5451: real time    3.5764

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3253302E-03  (-0.4162388E-03)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7927885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1858  2.1858  1.8717  1.8717  1.5394  1.3630  1.3630  1.1477  1.1477  0.9550
  0.9550  0.9254  0.7443  0.7443  0.6449  0.6449  0.5551  0.5551  0.6521  0.6521
  0.4390  0.4390  0.2411  0.2754  0.2754  0.3590  0.3590  0.4668  0.4668  0.4338
  0.4338  0.3647  0.3647  0.3353  0.4283  0.4283  0.4312  0.3804

  free energy =  -0.143044227003E+04  energy without entropy=  -0.143033326716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4440(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0753
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1418: real time    2.1420
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2058: real time    2.2452

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3056382E-04  (-0.4544582E-04)
 number of electron     896.0000125 magnetization 
 augmentation part      199.7927885 magnetization 

  free energy =  -0.143044230059E+04  energy without entropy=  -0.143033323479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16967.43087-17225.78626-17368.37345   153.38963  -217.78095  -275.27167
  Hartree  2692.24020  2561.58909  2404.44959    27.97608  -224.96238  -207.22188
  E(xc)   -3994.36274 -3991.19328 -3995.77446     3.93243     1.89327     2.07745
  Local    1990.83503  2374.09938  2677.31883  -175.16148   449.58982   472.62868
  n-local -2692.13617 -2692.13617 -2692.13617     0.00000     0.00000     0.00000
  augment  1409.04342  1409.04342  1409.04342     0.00000     0.00000     0.00000
  Kinetic 10525.75855 10513.10182 10520.45246     5.87624     2.94464    -0.61893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.68404   -26.91347   -20.65124    16.01291    11.68439    -8.40635
  in kB      -8.29986   -19.11820   -14.66978    11.37490     8.30011    -5.97152
  external pressure =      -14.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.63 kB
  Total+kin.     9.361       0.398       4.124      13.920       8.585      -6.333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.44230059 eV

  energy  without entropy=    -1430.33323479  energy(sigma->0) =    -1430.40594532
 
 d Force =-0.6029246E-01[-0.185E+00, 0.643E-01]  d Energy =-0.6052609E-01 0.234E-03
 d Force = 0.9537729E+01[ 0.730E+01, 0.118E+02]  d Ewald  = 0.9536968E+01 0.761E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1495


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.442301  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.043613 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5326: real time    0.6022
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4625.16       4583.11

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4257: real time   15.8181


--------------------------------------- Iteration   4441(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.1129
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7353: real time    3.7356
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.9418

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3690267E-01  (-0.4546065E-02)
 number of electron     896.0000180 magnetization 
 augmentation part      199.7973388 magnetization 

  free energy =  -0.143040536735E+04  energy without entropy=  -0.143029515007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4441(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0946
    SETDIJ:  cpu time    0.0254: real time    0.0307
     EDDAV:  cpu time    3.6752: real time    3.6757
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8061: real time    3.8671

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7158672E-02  (-0.7814456E-02)
 number of electron     896.0000180 magnetization 
 augmentation part      199.7954802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7760
  2.1648  2.1648  1.7296  1.5498  1.5498  1.4415  1.2630  1.2630  1.0158  1.0158
  0.7720  0.7720  0.7117  0.7117  0.7301  0.7301  0.6337  0.4170  0.4170  0.4809
  0.4809  0.2195  0.5066  0.4432  0.4432  0.3727  0.3727  0.2858  0.2858  0.4436
  0.3317  0.3317  0.3869  0.3869  0.3350

  free energy =  -0.143041252603E+04  energy without entropy=  -0.143030224970E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4441(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0908
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4316: real time    3.4319
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5786: real time    3.6171

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3466099E-03  (-0.4567398E-03)
 number of electron     896.0000180 magnetization 
 augmentation part      199.7945657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.1284  2.1284  1.8220  1.5725  1.5725  1.4321  1.2068  1.2068  1.0717  1.0717
  0.7944  0.7944  0.8366  0.8366  0.7155  0.7155  0.6530  0.5054  0.5054  0.4474
  0.4474  0.2195  0.2700  0.2700  0.3930  0.3930  0.4592  0.4235  0.4235  0.3994
  0.3994  0.3338  0.3338  0.3282  0.3877  0.3877

  free energy =  -0.143041287264E+04  energy without entropy=  -0.143030271524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4441(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1899: real time    2.1901
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2519: real time    2.2874

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1896916E-04  (-0.5281913E-04)
 number of electron     896.0000180 magnetization 
 augmentation part      199.7945657 magnetization 

  free energy =  -0.143041289161E+04  energy without entropy=  -0.143030271763E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16987.91890-17221.39318-17361.26289   141.10177  -213.61311  -262.91537
  Hartree  2676.24664  2560.96190  2411.41493    21.39938  -222.30579  -197.03303
  E(xc)   -3994.45178 -3991.38121 -3995.73653     4.01448     1.73502     2.20447
  Local    2027.00263  2370.17359  2663.60322  -157.28625   443.10483   449.55499
  n-local -2691.87373 -2691.87373 -2691.87373     0.00000     0.00000     0.00000
  augment  1409.07299  1409.07299  1409.07299     0.00000     0.00000     0.00000
  Kinetic 10526.21504 10513.82555 10519.53144     6.37906     2.83553    -0.86282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.33859   -26.24556   -20.88205    15.60844    11.75648    -9.05176
  in kB      -8.05446   -18.64375   -14.83373    11.08758     8.35131    -6.43000
  external pressure =      -13.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.82 kB
  Total+kin.     9.458       1.012       3.990      13.633       8.505      -6.642


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.41289161 eV

  energy  without entropy=    -1430.30271763  energy(sigma->0) =    -1430.37616695
 
 d Force =-0.2913009E-01[-0.153E+00, 0.944E-01]  d Energy =-0.2940899E-01 0.279E-03
 d Force = 0.8985552E+01[ 0.675E+01, 0.112E+02]  d Ewald  = 0.8984637E+01 0.915E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0834: real time    0.1061


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.412892  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.014204 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5372: real time    0.6230
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4626.42       4585.08

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4842: real time   15.8802


--------------------------------------- Iteration   4442(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0960
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7407: real time    3.7410
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9267

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3434883E-02  (-0.5173566E-02)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7970864 magnetization 

  free energy =  -0.143040943775E+04  energy without entropy=  -0.143030129944E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4442(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0743
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6422: real time    3.6426
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8122

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8517149E-02  (-0.9131698E-02)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7935202 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1617  2.1617  1.9120  1.5751  1.5751  1.4051  1.2249  1.2249  1.0901  1.0901
  0.8943  0.8943  0.8660  0.8660  0.7152  0.7152  0.5638  0.5638  0.4715  0.4715
  0.5866  0.5465  0.2243  0.3894  0.3894  0.4632  0.4632  0.2544  0.4043  0.4043
  0.3194  0.3194  0.4418  0.3900  0.3900  0.3321  0.3621  0.3621

  free energy =  -0.143041795490E+04  energy without entropy=  -0.143030986576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4442(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0780
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4690: real time    3.4694
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5991: real time    3.6427

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4148473E-03  (-0.5288446E-03)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7945219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.1314  2.1314  1.6082  1.6082  1.7482  1.6872  1.2174  1.2174  1.0844  1.0844
  0.8892  0.8892  0.8784  0.8784  0.7073  0.7073  0.6157  0.6157  0.5943  0.1995
  0.4617  0.4617  0.4797  0.4797  0.2576  0.3823  0.3823  0.4695  0.4695  0.3376
  0.3376  0.4015  0.4015  0.4515  0.4129  0.4129  0.3318  0.3580  0.3580

  free energy =  -0.143041836975E+04  energy without entropy=  -0.143031028928E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4442(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0787
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    2.1587: real time    2.1590
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2204: real time    2.2642

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3162446E-04  (-0.5608773E-04)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7945219 magnetization 

  free energy =  -0.143041840137E+04  energy without entropy=  -0.143031029330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17008.78773-17216.46715-17353.74052   127.68581  -209.54360  -250.38313
  Hartree  2659.87528  2560.90895  2419.10080    14.27467  -219.67543  -186.71908
  E(xc)   -3994.53746 -3991.56173 -3995.69758     4.07245     1.58045     2.34008
  Local    2063.95612  2365.13183  2648.65713  -137.78400   436.65120   426.28778
  n-local -2691.52926 -2691.52926 -2691.52926     0.00000     0.00000     0.00000
  augment  1409.11205  1409.11205  1409.11205     0.00000     0.00000     0.00000
  Kinetic 10526.39840 10514.57529 10518.59527     6.91147     2.76037    -1.08099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.14408   -25.46150   -21.13358    15.16040    11.77300    -9.55535
  in kB      -7.91629   -18.08679   -15.01241    10.76931     8.36305    -6.78772
  external pressure =      -13.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      5.00 kB
  Total+kin.     9.457       1.717       3.827      13.309       8.394      -6.851


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.41840137 eV

  energy  without entropy=    -1430.31029330  energy(sigma->0) =    -1430.38236535
 
 d Force = 0.5783463E-02[-0.117E+00, 0.129E+00]  d Energy = 0.5509768E-02 0.274E-03
 d Force = 0.8421578E+01[ 0.619E+01, 0.106E+02]  d Ewald  = 0.8420542E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1222


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.418401  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.019714 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5286: real time    0.6637
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4630.22       4582.69

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4245: real time   15.8559


--------------------------------------- Iteration   4443(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0832
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7303: real time    3.7307
       DOS:  cpu time    0.0019: real time    0.0076
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8598: real time    3.9091

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3422656E-01  (-0.5580821E-02)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7961952 magnetization 

  free energy =  -0.143045259631E+04  energy without entropy=  -0.143034883058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4443(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6506: real time    3.6509
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7803: real time    3.8172

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8714516E-02  (-0.9397538E-02)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7943517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7806
  2.1930  2.1430  1.8749  1.8196  1.5064  1.5064  1.0171  1.0171  1.0159  0.8175
  0.8175  0.9377  0.9160  0.9160  0.6911  0.6911  0.6459  0.5109  0.5109  0.5606
  0.2218  0.4257  0.4257  0.4458  0.4458  0.3097  0.3097  0.4592  0.3823  0.3823
  0.3151  0.3998  0.3998  0.3620  0.3620  0.3481

  free energy =  -0.143046131083E+04  energy without entropy=  -0.143035775146E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4443(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0670
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4139: real time    3.4143
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5443: real time    3.5758

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3337255E-03  (-0.5707673E-03)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7942496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1709  2.1709  1.8703  1.7723  1.5650  1.5650  1.0716  1.0716  1.0368  0.9316
  0.9316  0.8221  0.8221  0.8056  0.8056  0.6902  0.6902  0.5147  0.5147  0.4028
  0.4028  0.5346  0.5346  0.2200  0.2956  0.2956  0.4335  0.4335  0.2967  0.3798
  0.3798  0.4169  0.4169  0.3752  0.3752  0.3484  0.3935

  free energy =  -0.143046164455E+04  energy without entropy=  -0.143035797989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4443(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0882
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2720: real time    2.2722
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3525: real time    2.3880

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3038967E-04  (-0.6734391E-04)
 number of electron     896.0000214 magnetization 
 augmentation part      199.7942496 magnetization 

  free energy =  -0.143046167494E+04  energy without entropy=  -0.143035812887E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5667: real time    0.5669
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0650: real time    0.0668
    FORHAR:  cpu time    0.0413: real time    0.0421
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17029.88808-17211.25696-17345.69654   113.18869  -205.59777  -237.84872
  Hartree  2643.16451  2561.08320  2427.21182     6.36688  -217.11636  -176.41040
  E(xc)   -3994.61072 -3991.72154 -3995.65137     4.10905     1.43141     2.48313
  Local    2101.45464  2359.47246  2632.55956  -116.41363   430.25494   403.15405
  n-local -2691.09257 -2691.09257 -2691.09257     0.00000     0.00000     0.00000
  augment  1409.17294  1409.17294  1409.17294     0.00000     0.00000     0.00000
  Kinetic 10526.31144 10515.31732 10517.70984     7.46883     2.72842    -1.26168
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.11932   -24.65664   -21.41779    14.71982    11.70063    -9.88362
  in kB      -7.89870   -17.51504   -15.21431    10.45634     8.31164    -7.02091
  external pressure =      -13.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      5.14 kB
  Total+kin.     9.345       2.442       3.628      12.984       8.229      -6.941


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.46167494 eV

  energy  without entropy=    -1430.35812887  energy(sigma->0) =    -1430.42715958
 
 d Force = 0.4367202E-01[-0.785E-01, 0.166E+00]  d Energy = 0.4327357E-01 0.398E-03
 d Force = 0.7847541E+01[ 0.563E+01, 0.101E+02]  d Ewald  = 0.7846412E+01 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1588


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.461675  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.062988 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5350: real time    0.6445
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4633.59       4579.73

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5131: real time   15.9329


--------------------------------------- Iteration   4444(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0702
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.7513: real time    3.7524
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8811: real time    3.9131

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.7471751E-01  (-0.5111900E-02)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7964640 magnetization 

  free energy =  -0.143053636206E+04  energy without entropy=  -0.143043876757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4444(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0701
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6430: real time    3.6433
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7723: real time    3.8077

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8206674E-02  (-0.8872341E-02)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7931909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.2095  2.1468  2.0343  1.6377  1.6377  1.5694  1.1393  1.1393  1.1131  0.9965
  0.7686  0.7686  0.8883  0.8883  0.6446  0.6446  0.7486  0.7274  0.7274  0.5112
  0.5112  0.4202  0.4202  0.2887  0.2887  0.2652  0.2652  0.4970  0.4352  0.4352
  0.4021  0.4021  0.4409  0.4409  0.3591  0.3591  0.3802  0.3802  0.3715

  free energy =  -0.143054456873E+04  energy without entropy=  -0.143044673182E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4444(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0751
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4240: real time    3.4243
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0598: real time    0.0616
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5546: real time    3.5972

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3779061E-03  (-0.5310553E-03)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7937788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.1658  2.1658  1.8056  1.7602  1.7602  1.2349  1.2349  0.9536  0.9536  0.8131
  0.8131  0.7803  0.6116  0.6116  0.6934  0.6934  0.7120  0.5001  0.5001  0.4671
  0.4671  0.2673  0.2673  0.2516  0.3583  0.3583  0.4909  0.4909  0.4138  0.4138
  0.4637  0.3617  0.3617  0.3902  0.3902

  free energy =  -0.143054494664E+04  energy without entropy=  -0.143044721317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4444(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0589: real time    0.0980
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2538: real time    2.2541
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3396: real time    2.3790

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4337363E-04  (-0.6322079E-04)
 number of electron     896.0000200 magnetization 
 augmentation part      199.7937788 magnetization 

  free energy =  -0.143054499001E+04  energy without entropy=  -0.143044731595E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5542: real time    0.5544
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17051.07897-17206.00762-17337.01740    97.67561  -201.80962  -225.48944
  Hartree  2626.38516  2561.52210  2436.06420    -2.16141  -214.49971  -166.41208
  E(xc)   -3994.67134 -3991.86052 -3995.59892     4.12006     1.28873     2.62929
  Local    2139.20687  2353.50828  2614.99363   -93.41515   423.83518   380.62801
  n-local -2690.55962 -2690.55962 -2690.55962     0.00000     0.00000     0.00000
  augment  1409.25938  1409.25938  1409.25938     0.00000     0.00000     0.00000
  Kinetic 10525.90251 10515.99496 10516.84520     8.05214     2.75828    -1.40045
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.18750   -23.77451   -21.64502    14.27126    11.57286   -10.04467
  in kB      -7.94713   -16.88842   -15.37572    10.13770     8.22088    -7.13531
  external pressure =      -13.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      5.29 kB
  Total+kin.     9.178       3.225       3.456      12.648       8.035      -6.923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.54499001 eV

  energy  without entropy=    -1430.44731595  energy(sigma->0) =    -1430.51243199
 
 d Force = 0.8359741E-01[-0.384E-01, 0.206E+00]  d Energy = 0.8331507E-01 0.282E-03
 d Force = 0.7263853E+01[ 0.505E+01, 0.947E+01]  d Ewald  = 0.7262669E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1134


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0114

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.544990  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.146303 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5382: real time    0.6474
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4633.88       4579.59

    ORTHCH:  cpu time    0.2629: real time    0.2630
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5217: real time   15.8870


--------------------------------------- Iteration   4445(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0895
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7017: real time    3.7020
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8311: real time    3.8804

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1176008E+00  (-0.4149163E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7953498 magnetization 

  free energy =  -0.143066254742E+04  energy without entropy=  -0.143057138441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4445(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0782
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6856: real time    3.6859
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8298: real time    3.8584

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6665993E-02  (-0.7335625E-02)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7907876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7732
  2.1498  2.1498  1.8663  1.8663  1.7631  1.2966  1.2966  0.9968  0.9968  0.7816
  0.7816  0.8004  0.8004  0.7950  0.6965  0.6965  0.6784  0.5787  0.5787  0.5007
  0.5007  0.4678  0.4678  0.2329  0.2830  0.2830  0.3362  0.3362  0.4108  0.4108
  0.4452  0.4452  0.3597  0.3597  0.3574  0.4119  0.4308

  free energy =  -0.143066921341E+04  energy without entropy=  -0.143057785755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4445(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0748
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4278: real time    3.4282
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    3.5587: real time    3.6023

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2873312E-03  (-0.4347561E-03)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7930662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.1449  2.1449  1.8874  1.8874  1.7967  1.2650  1.2650  1.0953  1.0953  0.6920
  0.6920  0.8129  0.8129  0.7954  0.7325  0.7325  0.6323  0.6323  0.6713  0.4873
  0.4873  0.5170  0.5170  0.5580  0.2427  0.2922  0.2922  0.4157  0.4157  0.3062
  0.3678  0.3678  0.3522  0.3522  0.4306  0.3909  0.4235  0.4235

  free energy =  -0.143066950074E+04  energy without entropy=  -0.143057843463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4445(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0926
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1809: real time    2.1811
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2549: real time    2.2983

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2500023E-04  (-0.5039614E-04)
 number of electron     896.0000300 magnetization 
 augmentation part      199.7930662 magnetization 

  free energy =  -0.143066952574E+04  energy without entropy=  -0.143057842603E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.1945: real time    0.1945
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17072.22757-17200.95239-17327.59118    81.22975  -198.21820  -213.48033
  Hartree  2609.65453  2561.85662  2445.26680   -11.12305  -211.92430  -156.52778
  E(xc)   -3994.71329 -3991.97579 -3995.53841     4.11052     1.15397     2.77798
  Local    2176.84702  2347.74147  2596.13279   -69.01402   417.53754   358.66223
  n-local -2689.95824 -2689.95824 -2689.95824     0.00000     0.00000     0.00000
  augment  1409.37032  1409.37032  1409.37032     0.00000     0.00000     0.00000
  Kinetic 10525.21537 10516.65291 10516.08902     8.63252     2.85204    -1.48435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.44333   -22.89657   -21.86037    13.83573    11.40105   -10.05225
  in kB      -8.12887   -16.26477   -15.52870     9.82832     8.09883    -7.14070
  external pressure =      -13.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      5.39 kB
  Total+kin.     8.890       4.005       3.282      12.317       7.822      -6.810


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.66952574 eV

  energy  without entropy=    -1430.57842603  energy(sigma->0) =    -1430.63915917
 
 d Force = 0.1246419E+00[ 0.284E-02, 0.246E+00]  d Energy = 0.1245357E+00 0.106E-03
 d Force = 0.6667954E+01[ 0.447E+01, 0.887E+01]  d Ewald  = 0.6666767E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.2059


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.669526  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.270838 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5374: real time    0.6934
    FEWALD:  cpu time    0.0079: real time    0.0096

 real space projection operators:
  total allocation   :      36865.27 KBytes
  max/ min on nodes  :       4631.91       4580.44

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4362: real time   15.9541


--------------------------------------- Iteration   4446(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0838
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7449: real time    3.7453
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8760: real time    3.9195

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1587821E+00  (-0.4244079E-02)
 number of electron     896.0000516 magnetization 
 augmentation part      199.7956369 magnetization 

  free energy =  -0.143082828284E+04  energy without entropy=  -0.143074429845E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4446(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0781
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6445: real time    3.6447
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8180

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6731032E-02  (-0.7414440E-02)
 number of electron     896.0000516 magnetization 
 augmentation part      199.7908288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1216  1.9494  1.9109  1.9109  1.4599  1.3775  1.3775  0.9971  0.9971  0.7266
  0.7266  0.8387  0.8387  0.8691  0.5989  0.5989  0.5890  0.5890  0.4669  0.4669
  0.4701  0.4701  0.5192  0.2649  0.2649  0.2677  0.3999  0.3999  0.4091  0.4091
  0.3518  0.3518  0.3554  0.4184  0.4184

  free energy =  -0.143083501387E+04  energy without entropy=  -0.143075092996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4446(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0836
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4713: real time    3.4716
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5999: real time    3.6500

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3064289E-03  (-0.4283899E-03)
 number of electron     896.0000516 magnetization 
 augmentation part      199.7915994 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.0894  2.0894  1.8987  1.8987  1.4383  1.3709  1.3709  1.1277  1.1277  0.7179
  0.7179  0.8312  0.8312  0.7930  0.7383  0.6194  0.6194  0.6005  0.6005  0.4380
  0.4380  0.4674  0.4674  0.2746  0.2746  0.2679  0.3853  0.3853  0.4707  0.3567
  0.3567  0.4336  0.3984  0.3984  0.3758  0.4088

  free energy =  -0.143083532030E+04  energy without entropy=  -0.143075140816E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4446(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1881: real time    2.1883
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2515: real time    2.2851

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1773595E-04  (-0.5278098E-04)
 number of electron     896.0000516 magnetization 
 augmentation part      199.7915994 magnetization 

  free energy =  -0.143083533803E+04  energy without entropy=  -0.143075131752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.20798-17196.30754-17317.31263    63.95391  -194.86533  -201.98891
  Hartree  2592.89549  2562.16063  2455.26001   -20.56901  -209.70027  -147.24442
  E(xc)   -3994.73856 -3992.06662 -3995.47246     4.07736     1.03095     2.92241
  Local    2214.38835  2342.31332  2575.43252   -43.25041   411.72809   337.88544
  n-local -2689.30336 -2689.30336 -2689.30336     0.00000     0.00000     0.00000
  augment  1409.49173  1409.49173  1409.49173     0.00000     0.00000     0.00000
  Kinetic 10524.24442 10517.25362 10515.42534     9.20272     3.00405    -1.48637
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.86139   -22.08970   -22.11032    13.41457    11.19750    -9.91185
  in kB      -8.42583   -15.69160   -15.70625     9.52915     7.95424    -7.04097
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      5.43 kB
  Total+kin.     8.499       4.732       3.074      11.991       7.600      -6.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.83533803 eV

  energy  without entropy=    -1430.75131752  energy(sigma->0) =    -1430.80733119
 
 d Force = 0.1657516E+00[ 0.436E-01, 0.288E+00]  d Energy = 0.1658123E+00-0.607E-04
 d Force = 0.6058310E+01[ 0.386E+01, 0.825E+01]  d Ewald  = 0.6057113E+01 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.835338  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.436651 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5339: real time    0.6107
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4629.23       4580.44

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4531: real time   15.8026


--------------------------------------- Iteration   4447(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0875
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7647: real time    3.7651
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8953: real time    3.9429

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1994650E+00  (-0.3198313E-02)
 number of electron     896.0000698 magnetization 
 augmentation part      199.7928865 magnetization 

  free energy =  -0.143103478532E+04  energy without entropy=  -0.143095818135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4447(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0817
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6641: real time    3.6645
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8404

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5963469E-02  (-0.6699628E-02)
 number of electron     896.0000698 magnetization 
 augmentation part      199.7869817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1405  2.0884  1.9084  1.9084  1.4454  1.3582  1.3582  1.2940  1.2940  0.7412
  0.7412  0.9259  0.8187  0.8187  0.8206  0.6527  0.6527  0.5798  0.5798  0.4624
  0.4624  0.4842  0.4842  0.2593  0.2593  0.4290  0.4290  0.2876  0.4766  0.4766
  0.3935  0.3935  0.3542  0.3542  0.3330  0.4262  0.3988  0.3942

  free energy =  -0.143104074879E+04  energy without entropy=  -0.143096418732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4447(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0683
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4594: real time    3.4597
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5895: real time    3.6233

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2427641E-03  (-0.4226093E-03)
 number of electron     896.0000698 magnetization 
 augmentation part      199.7887541 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1520  2.1520  1.8678  1.8678  1.4435  1.3603  1.3603  1.3173  1.3173  0.7372
  0.7372  0.8564  0.8564  0.8862  0.8862  0.7467  0.7467  0.5550  0.5550  0.5076
  0.5076  0.4544  0.4544  0.2525  0.2525  0.4822  0.4822  0.5127  0.3905  0.3905
  0.2939  0.3502  0.3502  0.3326  0.4285  0.4285  0.4174  0.4009  0.3921

  free energy =  -0.143104099155E+04  energy without entropy=  -0.143096429982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4447(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0920
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1639: real time    2.1641
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2275: real time    2.2830

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1263079E-04  (-0.5372043E-04)
 number of electron     896.0000698 magnetization 
 augmentation part      199.7887541 magnetization 

  free energy =  -0.143104100418E+04  energy without entropy=  -0.143096448916E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5563: real time    0.5573
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0638: real time    0.0646
    FORHAR:  cpu time    0.0404: real time    0.0409
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.90107-17192.26538-17306.09053    45.97035  -191.79318  -191.17053
  Hartree  2576.64908  2562.35021  2465.79046   -30.55066  -207.17252  -138.18198
  E(xc)   -3994.75838 -3992.13865 -3995.39720     4.02425     0.91926     3.06219
  Local    2251.11536  2337.52026  2553.14094   -16.14067   405.76956   318.04732
  n-local -2688.55727 -2688.55727 -2688.55727     0.00000     0.00000     0.00000
  augment  1409.60920  1409.60920  1409.60920     0.00000     0.00000     0.00000
  Kinetic 10523.02760 10517.74147 10514.76624     9.72055     3.21938    -1.43307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.44697   -21.37165   -22.36964    13.02382    10.94250    -9.67606
  in kB      -8.84180   -15.18153   -15.89046     9.25158     7.77309    -6.87347
  external pressure =      -13.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      5.41 kB
  Total+kin.     8.003       5.389       2.851      11.683       7.353      -6.362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.04100418 eV

  energy  without entropy=    -1430.96448916  energy(sigma->0) =    -1431.01549918
 
 d Force = 0.2055785E+00[ 0.828E-01, 0.328E+00]  d Energy = 0.2056661E+00-0.877E-04
 d Force = 0.5429829E+01[ 0.324E+01, 0.762E+01]  d Ewald  = 0.5428667E+01 0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1081


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9974
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.041004  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.642317 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5351: real time    0.6286
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4629.09       4582.12

    ORTHCH:  cpu time    0.2551: real time    0.2551
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4772: real time   15.8293


--------------------------------------- Iteration   4448(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0803
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7138: real time    3.7142
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8413: real time    3.8836

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2369203E+00  (-0.3321636E-02)
 number of electron     896.0000707 magnetization 
 augmentation part      199.7883357 magnetization 

  free energy =  -0.143127791183E+04  energy without entropy=  -0.143120962953E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4448(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0766
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6547: real time    3.6564
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7921: real time    3.8265

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6060335E-02  (-0.6756452E-02)
 number of electron     896.0000707 magnetization 
 augmentation part      199.7833165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.2114  2.2114  1.9495  1.9495  1.4582  1.4582  1.2746  1.2048  1.2048  0.9272
  0.6980  0.6980  0.7923  0.7176  0.7176  0.5191  0.5191  0.5555  0.5555  0.2529
  0.2529  0.2522  0.5493  0.5493  0.4060  0.4060  0.5136  0.5136  0.3512  0.3512
  0.3308  0.4626  0.4205  0.4205  0.4225  0.3702

  free energy =  -0.143128397217E+04  energy without entropy=  -0.143121536817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4448(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0701
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    3.3610: real time    3.3613
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4977: real time    3.5247

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2627354E-03  (-0.4126074E-03)
 number of electron     896.0000707 magnetization 
 augmentation part      199.7842427 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1881  2.1881  2.0499  2.0499  1.4607  1.4607  1.3002  1.2519  1.2519  0.9510
  0.6841  0.6841  0.7319  0.7319  0.6709  0.5109  0.5109  0.5751  0.5751  0.5252
  0.5252  0.5481  0.5481  0.4111  0.4111  0.4730  0.4730  0.2595  0.2595  0.2740
  0.3027  0.3456  0.3456  0.3477  0.4529  0.3850  0.4103

  free energy =  -0.143128423490E+04  energy without entropy=  -0.143121572114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4448(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0754
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1080: real time    2.1082
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1706: real time    2.2108

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2595066E-04  (-0.4862353E-04)
 number of electron     896.0000707 magnetization 
 augmentation part      199.7842427 magnetization 

  free energy =  -0.143128426085E+04  energy without entropy=  -0.143121560892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5544: real time    0.5546
    STRESS:  cpu time    0.1963: real time    0.1964
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.19395-17188.98705-17293.85640    27.41694  -189.04183  -181.16016
  Hartree  2560.64481  2561.98513  2477.02297   -40.81850  -205.02701  -129.89613
  E(xc)   -3994.76876 -3992.19045 -3995.31496     3.95171     0.82296     3.19626
  Local    2287.13819  2333.89385  2528.95669    11.95341   400.44613   299.85545
  n-local -2687.76275 -2687.76275 -2687.76275     0.00000     0.00000     0.00000
  augment  1409.71192  1409.71192  1409.71192     0.00000     0.00000     0.00000
  Kinetic 10521.61326 10518.12301 10514.12910    10.16008     3.45997    -1.33946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.24877   -20.85783   -22.74491    12.66365    10.66021    -9.34403
  in kB      -9.41137   -14.81653   -16.15703     8.99572     7.57257    -6.63761
  external pressure =      -13.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =      5.27 kB
  Total+kin.     7.367       5.893       2.540      11.393       7.100      -6.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.28426085 eV

  energy  without entropy=    -1431.21560892  energy(sigma->0) =    -1431.26137688
 
 d Force = 0.2432142E+00[ 0.120E+00, 0.367E+00]  d Energy = 0.2432567E+00-0.425E-04
 d Force = 0.4781301E+01[ 0.260E+01, 0.696E+01]  d Ewald  = 0.4780177E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.284261  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.885573 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5203: real time    0.5985
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4629.38       4582.97

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2275: real time   15.5547


--------------------------------------- Iteration   4449(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0680
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7232: real time    3.7236
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.8802

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.2713734E+00  (-0.3279873E-02)
 number of electron     896.0000555 magnetization 
 augmentation part      199.7830608 magnetization 

  free energy =  -0.143155560826E+04  energy without entropy=  -0.143149542178E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4449(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0823
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.6411: real time    3.6419
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.8201

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5742810E-02  (-0.6504381E-02)
 number of electron     896.0000555 magnetization 
 augmentation part      199.7802125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.2327  2.2327  1.9910  1.9910  1.5523  1.5523  1.2873  1.2873  1.1913  0.9663
  0.8984  0.7991  0.7991  0.6248  0.6248  0.7481  0.7481  0.6151  0.6151  0.5145
  0.5145  0.2558  0.2558  0.5090  0.5090  0.2559  0.4104  0.4104  0.5018  0.5018
  0.3249  0.3249  0.4493  0.4493  0.3468  0.4063  0.4063  0.3697  0.3962

  free energy =  -0.143156135107E+04  energy without entropy=  -0.143150147964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4449(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0975
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4168: real time    3.4171
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5486: real time    3.6095

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2379283E-03  (-0.3967415E-03)
 number of electron     896.0000555 magnetization 
 augmentation part      199.7797182 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.1943  2.0122  1.8220  1.8220  1.3470  1.3470  1.3059  1.3059  1.0662  1.0662
  0.6932  0.6932  0.8044  0.8044  0.7051  0.5328  0.5328  0.4683  0.4683  0.2327
  0.4066  0.4066  0.4969  0.4969  0.3196  0.3196  0.3100  0.3100  0.5159  0.4708
  0.4708  0.4458  0.3790  0.3790  0.3764

  free energy =  -0.143156158900E+04  energy without entropy=  -0.143150161960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4449(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1029
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1443: real time    2.1557
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2074: real time    2.2860

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1326307E-04  (-0.4307550E-04)
 number of electron     896.0000555 magnetization 
 augmentation part      199.7797182 magnetization 

  free energy =  -0.143156160226E+04  energy without entropy=  -0.143150173658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5552: real time    0.5554
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.97704-17186.60152-17280.56861     8.44867  -186.64822  -172.06986
  Hartree  2545.16331  2561.46948  2488.87223   -51.34040  -202.90860  -122.16428
  E(xc)   -3994.76353 -3992.21297 -3995.20911     3.86539     0.74648     3.32103
  Local    2322.14230  2331.27519  2503.04019    40.87738   395.43004   283.14770
  n-local -2686.92009 -2686.92009 -2686.92009     0.00000     0.00000     0.00000
  augment  1409.82755  1409.82755  1409.82755     0.00000     0.00000     0.00000
  Kinetic 10520.06352 10518.37658 10513.46390    10.47933     3.70956    -1.24099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.09545   -20.41725   -23.12541    12.33038    10.32927    -9.00640
  in kB     -10.01282   -14.50356   -16.42732     8.75898     7.33748    -6.39777
  external pressure =      -13.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      5.09 kB
  Total+kin.     6.713       6.332       2.221      11.119       6.826      -5.796


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.56160226 eV

  energy  without entropy=    -1431.50173658  energy(sigma->0) =    -1431.54164703
 
 d Force = 0.2776229E+00[ 0.153E+00, 0.402E+00]  d Energy = 0.2773414E+00 0.281E-03
 d Force = 0.4110958E+01[ 0.193E+01, 0.629E+01]  d Ewald  = 0.4109873E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1527


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.561602  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.162915 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5436: real time    0.6100
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4626.42       4582.27

    ORTHCH:  cpu time    0.2588: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3359: real time   15.7767


--------------------------------------- Iteration   4450(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0916
    SETDIJ:  cpu time    0.0253: real time    0.0257
     EDDAV:  cpu time    3.7215: real time    3.7218
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8535: real time    3.9044

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3021466E+00  (-0.3170868E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7777373 magnetization 

  free energy =  -0.143186373557E+04  energy without entropy=  -0.143181385610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4450(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0772
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6682: real time    3.6685
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8081: real time    3.8403

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5443713E-02  (-0.6134965E-02)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7744661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1927  2.0077  1.8389  1.8389  1.3988  1.3988  1.2506  1.2506  1.1477  1.1477
  0.7137  0.7137  0.8867  0.6999  0.6999  0.7673  0.5230  0.5230  0.6609  0.4996
  0.4996  0.2623  0.2623  0.4154  0.4154  0.2747  0.5277  0.5277  0.3520  0.3520
  0.3387  0.3387  0.3569  0.4380  0.4380  0.4693  0.4503

  free energy =  -0.143186917928E+04  energy without entropy=  -0.143181910972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4450(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0676
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4147: real time    3.4151
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.5536: real time    3.5787

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2026027E-03  (-0.3805961E-03)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7739705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.2001  2.0145  1.8707  1.8707  1.4373  1.4373  1.3715  1.1980  1.1980  0.9904
  0.9904  0.7964  0.7964  0.7583  0.7583  0.7824  0.5426  0.5426  0.5320  0.5320
  0.6122  0.2699  0.2699  0.2627  0.3580  0.3580  0.5008  0.5008  0.4264  0.4264
  0.4799  0.4799  0.4256  0.4256  0.3131  0.3437  0.3437  0.3554

  free energy =  -0.143186938188E+04  energy without entropy=  -0.143181934720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4450(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0770
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.0761: real time    2.0763
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1405: real time    2.1804

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.3131863E-05  (-0.4063283E-04)
 number of electron     896.0000375 magnetization 
 augmentation part      199.7739705 magnetization 

  free energy =  -0.143186938502E+04  energy without entropy=  -0.143181924289E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5547: real time    0.5552
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17173.14509-17185.20188-17266.21936   -10.76740  -184.64432  -163.98392
  Hartree  2530.27198  2560.30277  2501.21067   -62.08164  -200.98548  -115.17578
  E(xc)   -3994.73764 -3992.19874 -3995.07546     3.76144     0.68901     3.43819
  Local    2355.89097  2330.21089  2475.51533    70.42568   390.93458   268.21261
  n-local -2686.06890 -2686.06890 -2686.06890     0.00000     0.00000     0.00000
  augment  1409.95639  1409.95639  1409.95639     0.00000     0.00000     0.00000
  Kinetic 10518.45705 10518.50433 10512.79844    10.67385     3.94026    -1.17771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.00671   -20.12661   -23.51437    12.01193     9.93405    -8.68661
  in kB     -10.66014   -14.29711   -16.70362     8.53277     7.05673    -6.17061
  external pressure =      -13.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =      4.86 kB
  Total+kin.     6.028       6.651       1.893      10.853       6.521      -5.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.86938502 eV

  energy  without entropy=    -1431.81924289  energy(sigma->0) =    -1431.85267098
 
 d Force = 0.3078773E+00[ 0.182E+00, 0.434E+00]  d Energy = 0.3077828E+00 0.945E-04
 d Force = 0.3419978E+01[ 0.125E+01, 0.559E+01]  d Ewald  = 0.3418950E+01 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1547


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.869385  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.470698 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5443: real time    0.8329
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4627.41       4584.94

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3302: real time   15.8995


--------------------------------------- Iteration   4451(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0808
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    3.7096: real time    3.7102
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8425: real time    3.8817

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3272979E+00  (-0.3494988E-02)
 number of electron     896.0000268 magnetization 
 augmentation part      199.7717123 magnetization 

  free energy =  -0.143219667982E+04  energy without entropy=  -0.143215784655E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4451(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.1019
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6633: real time    3.6637
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8132: real time    3.8601

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5972172E-02  (-0.6699349E-02)
 number of electron     896.0000268 magnetization 
 augmentation part      199.7701032 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.1229  2.1229  1.7941  1.5733  1.3052  1.3052  1.1386  1.1386  1.1790  1.1790
  0.7393  0.7393  0.8788  0.7948  0.6565  0.6565  0.4842  0.4842  0.5512  0.5512
  0.4874  0.4874  0.4036  0.4036  0.2530  0.2530  0.2989  0.2989  0.4135  0.4135
  0.3647  0.3647  0.3698  0.4423  0.4915

  free energy =  -0.143220265199E+04  energy without entropy=  -0.143216380409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4451(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0953
    SETDIJ:  cpu time    0.0254: real time    0.0262
     EDDAV:  cpu time    3.4441: real time    3.4445
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5739: real time    3.6371

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3062149E-03  (-0.4217774E-03)
 number of electron     896.0000268 magnetization 
 augmentation part      199.7702768 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.1065  2.1065  1.8211  1.8211  1.3218  1.3218  1.4115  1.0531  1.0531  1.0940
  1.0940  0.8657  0.8657  0.8082  0.6735  0.6735  0.5948  0.5948  0.4908  0.4908
  0.2453  0.2453  0.4067  0.4067  0.4443  0.4443  0.3136  0.3136  0.4764  0.4764
  0.4165  0.4165  0.3602  0.3602  0.4324  0.3955

  free energy =  -0.143220295821E+04  energy without entropy=  -0.143216443704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4451(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0766: real time    0.1135
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4795: real time    2.4797
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5838: real time    2.6189

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.3087636E-04  (-0.8656099E-04)
 number of electron     896.0000268 magnetization 
 augmentation part      199.7702768 magnetization 

  free energy =  -0.143220298908E+04  energy without entropy=  -0.143216420320E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.59908-17184.84431-17250.83293   -30.05485  -183.05613  -156.95621
  Hartree  2516.06556  2558.82766  2514.34637   -73.03129  -199.07746  -108.86684
  E(xc)   -3994.69465 -3992.15013 -3994.91589     3.64323     0.65224     3.54589
  Local    2388.26303  2330.50972  2446.15895   100.45551   386.79105   255.02356
  n-local -2685.20081 -2685.20081 -2685.20081     0.00000     0.00000     0.00000
  augment  1410.10182  1410.10182  1410.10182     0.00000     0.00000     0.00000
  Kinetic 10516.79947 10518.43138 10512.07442    10.72491     4.12952    -1.18484
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.89613   -19.95614   -23.89955    11.73751     9.43923    -8.43844
  in kB     -11.29195   -14.17601   -16.97724     8.33784     6.70523    -5.99432
  external pressure =      -14.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      4.60 kB
  Total+kin.     5.373       6.869       1.566      10.618       6.158      -5.398


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.20298908 eV

  energy  without entropy=    -1432.16420320  energy(sigma->0) =    -1432.19006045
 
 d Force = 0.3335236E+00[ 0.206E+00, 0.461E+00]  d Energy = 0.3336041E+00-0.804E-04
 d Force = 0.2711010E+01[ 0.545E+00, 0.488E+01]  d Ewald  = 0.2710024E+01 0.986E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.202989  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.804302 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5426: real time    0.6204
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36878.91 KBytes
  max/ min on nodes  :       4631.34       4586.34

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7707: real time   16.1967


--------------------------------------- Iteration   4452(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0889
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7229: real time    3.7232
       DOS:  cpu time    0.0021: real time    0.0042
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8528: real time    3.9040

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3482809E+00  (-0.3675384E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7674999 magnetization 

  free energy =  -0.143255123907E+04  energy without entropy=  -0.143252534867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4452(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0929
    SETDIJ:  cpu time    0.0254: real time    0.0299
     EDDAV:  cpu time    3.6615: real time    3.6618
       DOS:  cpu time    0.0019: real time    0.0066
    CHARGE:  cpu time    0.0587: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7911: real time    3.8586

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6015510E-02  (-0.6764012E-02)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7608219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1419  2.1419  2.0433  1.9222  1.5580  1.3467  1.3467  1.1315  1.1315  1.1741
  1.1741  0.8546  0.8546  0.7820  0.7820  0.6211  0.6211  0.6226  0.5006  0.5006
  0.5223  0.5223  0.5302  0.4191  0.4191  0.2397  0.2397  0.3944  0.3944  0.3454
  0.3454  0.3252  0.3252  0.3815  0.3815  0.3709  0.4139  0.4139

  free energy =  -0.143255725458E+04  energy without entropy=  -0.143253103680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4452(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0802
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5227: real time    3.5231
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6519: real time    3.6974

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.2057541E-03  (-0.4476958E-03)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7625195 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.1488  2.1488  2.0255  1.9298  1.6212  1.3499  1.3499  1.2078  1.2078  1.1143
  1.1143  0.8915  0.8915  0.7815  0.7815  0.6031  0.6031  0.6171  0.4860  0.4860
  0.2196  0.5555  0.5156  0.5156  0.4404  0.4404  0.4033  0.4033  0.3313  0.3313
  0.2510  0.3183  0.3183  0.4582  0.4146  0.4146  0.3776  0.3861  0.3861

  free energy =  -0.143255746033E+04  energy without entropy=  -0.143253136744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4452(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0782
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1376: real time    2.1402
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2159: real time    2.2460

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1573020E-04  (-0.4911649E-04)
 number of electron     896.0000207 magnetization 
 augmentation part      199.7625195 magnetization 

  free energy =  -0.143255747606E+04  energy without entropy=  -0.143253148064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0574
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.1978: real time    0.1977
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.24559-17185.54862-17234.46859   -49.23312  -181.90437  -151.00826
  Hartree  2502.90963  2556.78868  2527.65187   -83.64688  -197.72943  -103.48325
  E(xc)   -3994.64761 -3992.07879 -3994.74177     3.50325     0.64379     3.63915
  Local    2418.67542  2332.31304  2415.56211   130.16330   383.67530   243.83212
  n-local -2684.29521 -2684.29521 -2684.29521     0.00000     0.00000     0.00000
  augment  1410.21995  1410.21995  1410.21995     0.00000     0.00000     0.00000
  Kinetic 10515.11262 10518.14024 10511.27795    10.66329     4.22725    -1.29025
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.90227   -20.09217   -24.42517    11.44985     8.91254    -8.31049
  in kB     -12.00666   -14.27264   -17.35062     8.13349     6.33109    -5.90343
  external pressure =      -14.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      4.21 kB
  Total+kin.     4.652       6.851       1.137      10.371       5.788      -5.346


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.55747606 eV

  energy  without entropy=    -1432.53148064  energy(sigma->0) =    -1432.54881092
 
 d Force = 0.3544805E+00[ 0.225E+00, 0.484E+00]  d Energy = 0.3544870E+00-0.645E-05
 d Force = 0.1987562E+01[-0.173E+00, 0.415E+01]  d Ewald  = 0.1986617E+01 0.945E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1322


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0079

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.557476  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.158789 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5424: real time    0.7514
    FEWALD:  cpu time    0.0092: real time    0.0094

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4628.67       4584.94

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4693: real time   16.0238


--------------------------------------- Iteration   4453(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1400
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7096: real time    3.7099
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.9422

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3632980E+00  (-0.4220296E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7566994 magnetization 

  free energy =  -0.143292075834E+04  energy without entropy=  -0.143290856759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4453(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0744
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6804: real time    3.6807
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8112: real time    3.8487

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7143516E-02  (-0.8005924E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7537934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1121  2.0816  2.0816  1.7941  1.4049  1.4049  1.2404  1.2404  0.9988  0.9988
  1.0141  1.0141  0.9045  0.6322  0.6322  0.6607  0.6607  0.4701  0.4701  0.1909
  0.4896  0.4896  0.5417  0.2484  0.3530  0.3530  0.2895  0.3470  0.3470  0.4112
  0.4112  0.4446  0.4083  0.4083  0.3487  0.3879

  free energy =  -0.143292790185E+04  energy without entropy=  -0.143291575630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4453(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0707
    SETDIJ:  cpu time    0.0263: real time    0.0288
     EDDAV:  cpu time    3.4994: real time    3.5003
       DOS:  cpu time    0.0023: real time    0.0027
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6371: real time    3.6685

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2711705E-03  (-0.4928516E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7533465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1494  2.0579  2.0579  1.7844  1.4375  1.4375  1.2214  1.2214  1.1147  1.1147
  1.0635  0.9627  0.8770  0.6586  0.6586  0.6825  0.6825  0.4767  0.4767  0.1896
  0.4239  0.4239  0.4719  0.4719  0.2343  0.3610  0.3610  0.4652  0.4652  0.3660
  0.3660  0.3145  0.3145  0.4122  0.4122  0.3394  0.3867

  free energy =  -0.143292817302E+04  energy without entropy=  -0.143291594226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4453(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0598: real time    0.0819
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1500: real time    2.1519
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2382: real time    2.2626

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1456001E-04  (-0.5103379E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7533465 magnetization 

  free energy =  -0.143292818758E+04  energy without entropy=  -0.143291595831E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0374: real time    0.0375
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.00012-17187.30006-17217.21821   -68.11887  -181.20328  -146.13117
  Hartree  2490.42427  2554.21110  2541.34612   -94.17951  -196.46991   -98.68672
  E(xc)   -3994.59186 -3991.97640 -3994.54645     3.34526     0.66137     3.72031
  Local    2447.42055  2335.62291  2383.65462   159.64568   381.09144   234.30697
  n-local -2683.43389 -2683.43389 -2683.43389     0.00000     0.00000     0.00000
  augment  1410.31329  1410.31329  1410.31329     0.00000     0.00000     0.00000
  Kinetic 10513.48728 10517.66479 10510.44883    10.47411     4.23487    -1.50877
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.01196   -20.52973   -25.06716    11.16667     8.31448    -8.29938
  in kB     -12.79494   -14.58347   -17.80666     7.93233     5.90626    -5.89553
  external pressure =      -15.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.70 kB
  Total+kin.     3.874       6.600       0.623      10.127       5.382      -5.400


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.92818758 eV

  energy  without entropy=    -1432.91595831  energy(sigma->0) =    -1432.92411116
 
 d Force = 0.3706819E+00[ 0.240E+00, 0.501E+00]  d Energy = 0.3707115E+00-0.296E-04
 d Force = 0.1256434E+01[-0.898E+00, 0.341E+01]  d Ewald  = 0.1255529E+01 0.905E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0958


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.928188  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.529500 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5256: real time    0.5761
    FEWALD:  cpu time    0.0082: real time    0.0110

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4628.53       4585.08

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4953: real time   15.8249


--------------------------------------- Iteration   4454(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0762
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7328: real time    3.7331
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8637: real time    3.8994

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3748332E+00  (-0.4092463E-02)
 number of electron     896.0000189 magnetization 
 augmentation part      199.7494062 magnetization 

  free energy =  -0.143330300627E+04  energy without entropy=  -0.143330519481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4454(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0806
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6556: real time    3.6560
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8045: real time    3.8321

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6896782E-02  (-0.7630981E-02)
 number of electron     896.0000189 magnetization 
 augmentation part      199.7463737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.2053  2.0303  2.0303  1.7243  1.5019  1.5019  1.2543  1.2543  1.2831  1.2128
  1.2128  0.9565  0.7698  0.7698  0.7604  0.5611  0.5611  0.6976  0.4727  0.4727
  0.2030  0.2030  0.6097  0.5147  0.5147  0.3466  0.3466  0.4537  0.4537  0.3035
  0.3300  0.3300  0.3619  0.3619  0.3841  0.3841  0.3955  0.4326  0.4326

  free energy =  -0.143330990305E+04  energy without entropy=  -0.143331212109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4454(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0713
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3898: real time    3.3901
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5201: real time    3.5562

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2854733E-03  (-0.4176906E-03)
 number of electron     896.0000189 magnetization 
 augmentation part      199.7472200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.2528  1.8539  1.8828  1.8828  1.2305  1.2305  1.3312  1.3312  1.0942  0.9030
  0.9030  0.9662  0.9662  0.6389  0.6389  0.6479  0.4371  0.4371  0.5355  0.5355
  0.2272  0.2272  0.3358  0.3358  0.4690  0.4690  0.2821  0.3690  0.3690  0.3270
  0.3718  0.3718  0.3702  0.4357  0.4357

  free energy =  -0.143331018853E+04  energy without entropy=  -0.143331254696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4454(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2429: real time    2.2431
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3069: real time    2.3389

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1259781E-05  (-0.5468342E-04)
 number of electron     896.0000189 magnetization 
 augmentation part      199.7472200 magnetization 

  free energy =  -0.143331018979E+04  energy without entropy=  -0.143331248864E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0636: real time    0.0647
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17241.78802-17190.04834-17199.20667   -86.53105  -180.95937  -142.28531
  Hartree  2478.76909  2551.21938  2555.50795  -104.69152  -195.25988   -94.71225
  E(xc)   -3994.51145 -3991.83109 -3994.31203     3.16368     0.70136     3.78820
  Local    2474.40888  2340.40469  2350.61861   188.77796   378.98693   226.62527
  n-local -2682.55890 -2682.55890 -2682.55890     0.00000     0.00000     0.00000
  augment  1410.44107  1410.44107  1410.44107     0.00000     0.00000     0.00000
  Kinetic 10511.93238 10517.03648 10509.57272    10.21039     4.16171    -1.81612
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.93844   -20.96820   -25.56874    10.92946     7.63074    -8.40019
  in kB     -13.45308   -14.89493   -18.16296     7.76384     5.42056    -5.96715
  external pressure =      -15.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      3.26 kB
  Total+kin.     3.244       6.330       0.207       9.915       4.930      -5.554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.31018979 eV

  energy  without entropy=    -1433.31248864  energy(sigma->0) =    -1433.31095607
 
 d Force = 0.3822188E+00[ 0.250E+00, 0.514E+00]  d Energy = 0.3820022E+00 0.217E-03
 d Force = 0.5254868E+00[-0.162E+01, 0.267E+01]  d Ewald  = 0.5246035E+00 0.883E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1131


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.310190  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.911502 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5338: real time    0.6502
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4627.55       4586.77

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4650: real time   15.8214


--------------------------------------- Iteration   4455(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0768
    SETDIJ:  cpu time    0.0257: real time    0.0287
     EDDAV:  cpu time    3.7368: real time    3.7372
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8650: real time    3.9063

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3802079E+00  (-0.4735299E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7435451 magnetization 

  free energy =  -0.143369039645E+04  energy without entropy=  -0.143370699572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4455(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0781
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6585: real time    3.6588
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7862: real time    3.8294

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7847500E-02  (-0.8529512E-02)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7381163 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7682
  2.1989  1.8906  1.8906  1.6152  1.6152  1.2917  1.2917  1.2757  1.2757  0.9732
  0.9732  0.8688  0.8688  0.7277  0.7277  0.6454  0.5759  0.5759  0.4494  0.4494
  0.1893  0.3962  0.3962  0.2277  0.2864  0.2864  0.4782  0.4782  0.3145  0.3453
  0.3453  0.3712  0.3712  0.4394  0.4394  0.4388  0.4388

  free energy =  -0.143369824395E+04  energy without entropy=  -0.143371469115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4455(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4733: real time    3.4737
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6025: real time    3.6367

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3234006E-03  (-0.4726476E-03)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7399595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1914  1.8831  1.8831  1.6196  1.6196  1.3579  1.3579  1.3254  1.3254  0.8213
  0.8213  0.8674  0.8674  0.9368  0.9368  0.6823  0.6823  0.6598  0.4505  0.4505
  0.3866  0.3866  0.2161  0.2401  0.2401  0.3185  0.3185  0.3581  0.3581  0.3412
  0.3412  0.4760  0.4760  0.4356  0.4356  0.4744  0.4744  0.4310

  free energy =  -0.143369856735E+04  energy without entropy=  -0.143371518388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4455(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0803
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2203: real time    2.2208
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2830: real time    2.3289

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2107842E-04  (-0.5589766E-04)
 number of electron     896.0000217 magnetization 
 augmentation part      199.7399595 magnetization 

  free energy =  -0.143369858843E+04  energy without entropy=  -0.143371514768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5653: real time    0.5656
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.54757-17193.70946-17180.58663  -104.29706  -181.16952  -139.40379
  Hartree  2468.33783  2547.62097  2569.84398  -114.84721  -194.44655   -91.29172
  E(xc)   -3994.40718 -3991.64331 -3994.04859     2.95688     0.76394     3.83969
  Local    2499.11040  2346.70316  2316.78859   216.98629   377.76233   220.43471
  n-local -2681.71501 -2681.71501 -2681.71501     0.00000     0.00000     0.00000
  augment  1410.59051  1410.59051  1410.59051     0.00000     0.00000     0.00000
  Kinetic 10510.45289 10516.24659 10508.68730     9.89191     3.99483    -2.18463
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.80960   -21.53802   -26.07133    10.69082     6.90503    -8.60575
  in kB     -14.07191   -15.29971   -18.51998     7.59431     4.90505    -6.11317
  external pressure =      -15.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      2.80 kB
  Total+kin.     2.672       5.949      -0.214       9.700       4.466      -5.801


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.69858843 eV

  energy  without entropy=    -1433.71514768  energy(sigma->0) =    -1433.70410818
 
 d Force = 0.3886864E+00[ 0.255E+00, 0.523E+00]  d Energy = 0.3883986E+00 0.288E-03
 d Force =-0.1980453E+00[-0.234E+01, 0.194E+01]  d Ewald  =-0.1989363E+00 0.891E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.698588  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.299901 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5199: real time    0.6106
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4626.14       4585.50

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4973: real time   15.8872


--------------------------------------- Iteration   4456(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1087
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7461: real time    3.7465
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.9448

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3818994E+00  (-0.4612251E-02)
 number of electron     896.0000137 magnetization 
 augmentation part      199.7366605 magnetization 

  free energy =  -0.143408046671E+04  energy without entropy=  -0.143411020933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4456(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0894
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.6586: real time    3.6591
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7913: real time    3.8442

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8359404E-02  (-0.9095878E-02)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7319463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1692  1.9424  1.9424  1.5947  1.5335  1.5335  1.2357  1.2357  0.9343  0.8506
  0.8506  0.8113  0.8113  0.7911  0.6651  0.6651  0.5250  0.5250  0.4333  0.4333
  0.2292  0.2615  0.3070  0.3070  0.3859  0.3859  0.4706  0.4706  0.4888  0.4888
  0.3502  0.3502  0.3544  0.3946  0.3946

  free energy =  -0.143408882612E+04  energy without entropy=  -0.143411837619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4456(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0854
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6514: real time    3.6517
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8296

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3424563E-03  (-0.6071481E-03)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7340213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7794
  2.1674  1.9563  1.9563  1.5631  1.5631  1.5618  1.2396  1.2396  0.8346  0.8346
  0.8583  0.8583  0.9288  0.8327  0.8327  0.6869  0.6869  0.4760  0.4760  0.4490
  0.4490  0.2870  0.2870  0.2337  0.2583  0.3856  0.3856  0.4649  0.4649  0.4856
  0.4856  0.3567  0.3567  0.3500  0.3877  0.4191

  free energy =  -0.143408916857E+04  energy without entropy=  -0.143411875336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4456(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0912
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3448: real time    2.3451
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4180: real time    2.4635

 eigenvalue-minimisations  :   984
 total energy-change (2. order) : 0.2042614E-04  (-0.8156774E-04)
 number of electron     896.0000138 magnetization 
 augmentation part      199.7340213 magnetization 

  free energy =  -0.143408914815E+04  energy without entropy=  -0.143411873435E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.2020: real time    0.2020
    FORCOR:  cpu time    0.0627: real time    0.0634
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.23187-17198.17216-17161.53551  -121.25535  -181.82228  -137.39487
  Hartree  2458.56109  2544.01309  2584.30312  -124.51001  -194.02053   -88.63595
  E(xc)   -3994.28568 -3991.42875 -3993.76388     2.72134     0.84697     3.87065
  Local    2522.09140  2353.77409  2282.46101   243.94353   377.38040   215.84656
  n-local -2680.87332 -2680.87332 -2680.87332     0.00000     0.00000     0.00000
  augment  1410.72088  1410.72088  1410.72088     0.00000     0.00000     0.00000
  Kinetic 10509.02327 10515.28508 10507.68359     9.54462     3.76635    -2.56337
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.62571   -22.31257   -26.63560    10.44413     6.15092    -8.87699
  in kB     -14.65164   -15.84992   -18.92081     7.41907     4.36936    -6.30584
  external pressure =      -16.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      2.29 kB
  Total+kin.     2.157       5.407      -0.686       9.479       3.998      -6.111


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.08914815 eV

  energy  without entropy=    -1434.11873435  energy(sigma->0) =    -1434.09901021
 
 d Force = 0.3901125E+00[ 0.254E+00, 0.526E+00]  d Energy = 0.3905597E+00-0.447E-03
 d Force =-0.9029711E+00[-0.303E+01, 0.123E+01]  d Ewald  =-0.9038690E+00 0.898E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.089148  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.690461 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5258: real time    0.6159
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4627.27       4580.86

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.8225: real time   16.2700


--------------------------------------- Iteration   4457(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.1277
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.7718: real time    3.7722
       DOS:  cpu time    0.0018: real time    0.0035
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8988: real time    3.9904

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3787485E+00  (-0.5156113E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7279861 magnetization 

  free energy =  -0.143446791709E+04  energy without entropy=  -0.143450789853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4457(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0745
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6412: real time    3.6417
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8097

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9780441E-02  (-0.1060720E-01)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7214880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1594  1.9888  1.9888  1.6315  1.6315  1.5663  1.2177  1.2177  1.1727  1.1727
  0.9009  0.9009  0.8244  0.8244  0.7720  0.7720  0.7859  0.4629  0.4629  0.4898
  0.4898  0.4644  0.4644  0.2286  0.3034  0.3034  0.4865  0.4865  0.3833  0.3833
  0.3080  0.3080  0.3044  0.4529  0.4529  0.4313  0.3723  0.3648

  free energy =  -0.143447769753E+04  energy without entropy=  -0.143451792185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4457(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0700
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6223: real time    3.6226
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7516: real time    3.7893

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.4275108E-03  (-0.6354425E-03)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7220267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.1246  2.1246  1.9000  1.7123  1.7123  1.5974  1.3215  1.3215  1.2231  1.1274
  1.0310  0.8157  0.8157  0.7565  0.7565  0.7848  0.7848  0.4525  0.4525  0.5365
  0.5365  0.2263  0.4508  0.4508  0.5303  0.4738  0.4738  0.2963  0.2963  0.3765
  0.3765  0.2979  0.2979  0.4566  0.4366  0.4366  0.3567  0.3567  0.3809

  free energy =  -0.143447812505E+04  energy without entropy=  -0.143451823434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4457(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0713
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3575: real time    2.3577
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4296: real time    2.4563

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1822013E-04  (-0.8281418E-04)
 number of electron     895.9999921 magnetization 
 augmentation part      199.7220267 magnetization 

  free energy =  -0.143447814327E+04  energy without entropy=  -0.143451833937E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5521: real time    0.5523
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0635: real time    0.0671
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17282.81217-17203.29906-17142.24944  -137.25975  -182.89869  -136.14604
  Hartree  2449.91627  2540.20950  2598.61970  -133.66168  -193.63261   -86.61891
  E(xc)   -3994.17415 -3991.21139 -3993.48090     2.45395     0.94732     3.88048
  Local    2542.72887  2361.59326  2248.01340   269.44112   377.49959   212.67796
  n-local -2680.00098 -2680.00098 -2680.00098     0.00000     0.00000     0.00000
  augment  1410.77167  1410.77167  1410.77167     0.00000     0.00000     0.00000
  Kinetic 10507.59458 10514.08055 10506.53713     9.20355     3.48306    -2.93848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.60738   -23.48793   -27.42089    10.17719     5.39866    -9.14499
  in kB     -15.34898   -16.68484   -19.47865     7.22945     3.83498    -6.49622
  external pressure =      -17.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      1.60 kB
  Total+kin.     1.542       4.568      -1.322       9.240       3.549      -6.431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.47814327 eV

  energy  without entropy=    -1434.51833937  energy(sigma->0) =    -1434.49154197
 
 d Force = 0.3885321E+00[ 0.252E+00, 0.525E+00]  d Energy = 0.3889951E+00-0.463E-03
 d Force =-0.1577837E+01[-0.370E+01, 0.542E+00]  d Ewald  =-0.1578760E+01 0.923E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.478143  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.079456 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5378: real time    0.6167
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4624.59       4582.27

    ORTHCH:  cpu time    0.2601: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.8261: real time   17.9496


--------------------------------------- Iteration   4458(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0830
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.7533: real time    3.7536
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0028: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8847: real time    3.9268

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3758096E+00  (-0.4654655E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7109693 magnetization 

  free energy =  -0.143485393461E+04  energy without entropy=  -0.143490178946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4458(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0619: real time    0.0909
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6369: real time    3.6372
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7918: real time    3.8217

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9225726E-02  (-0.1012895E-01)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7116054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.1229  2.1229  1.9576  1.9576  1.6528  1.5226  1.2383  1.2383  1.0706  1.0706
  0.8246  0.8246  0.7733  0.7733  0.5850  0.5850  0.6784  0.4456  0.4456  0.5673
  0.5673  0.4254  0.4254  0.2384  0.2520  0.3609  0.3609  0.3244  0.3244  0.4843
  0.4459  0.3475  0.3475  0.4034  0.4034  0.3868

  free energy =  -0.143486316033E+04  energy without entropy=  -0.143491099600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4458(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0694
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4622: real time    3.4625
       DOS:  cpu time    0.0021: real time    0.0118
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5914: real time    3.6350

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3989029E-03  (-0.5882255E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7114606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.1129  2.1129  2.0003  2.0003  1.6451  1.4098  1.4098  1.3321  1.3321  0.9598
  0.9598  0.8160  0.8160  0.6099  0.6099  0.7174  0.7174  0.5598  0.4369  0.4369
  0.4807  0.4807  0.2389  0.2389  0.4573  0.4573  0.3141  0.3141  0.3476  0.3476
  0.3506  0.3506  0.4608  0.4466  0.4158  0.4158  0.4071

  free energy =  -0.143486355924E+04  energy without entropy=  -0.143491129610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4458(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0764
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2452: real time    2.2454
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3188: real time    2.3502

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1471554E-04  (-0.6872292E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.7114606 magnetization 

  free energy =  -0.143486357395E+04  energy without entropy=  -0.143491134214E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5541: real time    0.5561
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17294.27956-17208.93421-17122.93544  -152.18170  -184.37006  -135.52720
  Hartree  2442.36862  2536.00732  2612.58126  -142.24100  -193.61298   -85.00989
  E(xc)   -3994.04047 -3990.96252 -3993.17773     2.16166     1.06230     3.87219
  Local    2561.12174  2370.35972  2213.92521   293.33764   378.44206   210.53149
  n-local -2679.12312 -2679.12312 -2679.12312     0.00000     0.00000     0.00000
  augment  1410.81549  1410.81549  1410.81549     0.00000     0.00000     0.00000
  Kinetic 10506.26268 10512.73953 10505.35656     8.85897     3.13481    -3.23506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.50610   -24.72925   -28.18926     9.93556     4.65613    -9.36847
  in kB     -15.98739   -17.56663   -20.02447     7.05781     3.30752    -6.65497
  external pressure =      -17.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      0.91 kB
  Total+kin.     1.004       3.672      -1.956       9.017       3.125      -6.728


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.86357395 eV

  energy  without entropy=    -1434.91134214  energy(sigma->0) =    -1434.87949668
 
 d Force = 0.3854138E+00[ 0.249E+00, 0.522E+00]  d Energy = 0.3854307E+00-0.169E-04
 d Force =-0.2210498E+01[-0.432E+01,-0.103E+00]  d Ewald  =-0.2211465E+01 0.967E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0208

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.863574  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.464887 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5439: real time    0.7133
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36839.95 KBytes
  max/ min on nodes  :       4624.73       4579.73

    ORTHCH:  cpu time    0.2640: real time    0.2640
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.5596: real time   16.3818


--------------------------------------- Iteration   4459(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0978
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6985: real time    3.6988
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8421: real time    3.8871

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3700317E+00  (-0.5154594E-02)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7051710 magnetization 

  free energy =  -0.143523359094E+04  energy without entropy=  -0.143528558485E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4459(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7088: real time    3.7091
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0610
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8404: real time    3.8742

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1024045E-01  (-0.1099163E-01)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7009735 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.1233  2.1233  2.0187  2.0187  1.6502  1.6502  1.3629  1.3629  1.2015  1.0510
  1.0510  0.8511  0.8511  0.5200  0.5200  0.7779  0.7296  0.6126  0.6126  0.4584
  0.4584  0.5922  0.5788  0.3830  0.3830  0.2490  0.2591  0.3115  0.3115  0.4300
  0.4300  0.4272  0.4272  0.4400  0.3543  0.3543  0.3534  0.3854  0.3854

  free energy =  -0.143524383139E+04  energy without entropy=  -0.143529596586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4459(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0805
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5075: real time    3.5078
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6364: real time    3.6837

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4225689E-03  (-0.6109056E-03)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7019823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2172  2.2172  1.8845  1.8845  1.6069  1.4269  1.4269  1.1024  1.1024  0.9662
  0.9662  0.8399  0.5442  0.5442  0.7287  0.7287  0.5964  0.5964  0.4430  0.4430
  0.4579  0.4579  0.5205  0.5205  0.2769  0.2769  0.2790  0.3499  0.3499  0.3804
  0.3804  0.4377  0.3713  0.3713  0.3717

  free energy =  -0.143524425396E+04  energy without entropy=  -0.143529627965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4459(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0693
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3592: real time    2.3595
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4314: real time    2.4565

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.4629830E-05  (-0.8152804E-04)
 number of electron     895.9999552 magnetization 
 augmentation part      199.7019823 magnetization 

  free energy =  -0.143524424933E+04  energy without entropy=  -0.143529640004E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.64243-17214.91007-17103.80757  -165.91296  -186.19938  -135.39712
  Hartree  2436.07351  2531.77012  2626.12170  -150.02653  -193.81100   -83.94580
  E(xc)   -3993.87950 -3990.68315 -3992.85016     1.84610     1.18583     3.84331
  Local    2577.15981  2379.60494  2180.49864   315.29446   379.98432   209.38804
  n-local -2678.26969 -2678.26969 -2678.26969     0.00000     0.00000     0.00000
  augment  1410.87372  1410.87372  1410.87372     0.00000     0.00000     0.00000
  Kinetic 10505.00904 10511.20596 10504.10579     8.51173     2.75089    -3.45635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.30703   -26.03964   -28.95906     9.71279     3.91066    -9.56792
  in kB     -16.55634   -18.49748   -20.57131     6.89956     2.77797    -6.79665
  external pressure =      -18.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      0.22 kB
  Total+kin.     0.550       2.722      -2.602       8.803       2.715      -7.016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24424933 eV

  energy  without entropy=    -1435.29640004  energy(sigma->0) =    -1435.26163290
 
 d Force = 0.3810392E+00[ 0.244E+00, 0.518E+00]  d Energy = 0.3806754E+00 0.364E-03
 d Force =-0.2788135E+01[-0.488E+01,-0.694E+00]  d Ewald  =-0.2789157E+01 0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.244249  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.845562 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5363: real time    0.5848
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4626.84       4579.31

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7045: real time   16.0513


--------------------------------------- Iteration   4460(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.0952
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7401: real time    3.7405
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8809: real time    3.9267

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3668539E+00  (-0.4502566E-02)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6979353 magnetization 

  free energy =  -0.143561110784E+04  energy without entropy=  -0.143566478575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4460(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.1078
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6574: real time    3.6578
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8594

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8805222E-02  (-0.9530337E-02)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6944260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.2815  2.2815  1.9022  1.9022  1.6963  1.4431  1.4431  1.2017  1.2017  1.0023
  1.0023  0.8669  0.5841  0.5841  0.7642  0.7642  0.6011  0.6011  0.4726  0.4726
  0.3844  0.3844  0.5341  0.5341  0.4518  0.4518  0.2699  0.2699  0.2809  0.3710
  0.3710  0.4523  0.4149  0.4149  0.3711  0.3711  0.3592

  free energy =  -0.143561991306E+04  energy without entropy=  -0.143567348558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4460(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0773
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4951: real time    3.4954
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.6251: real time    3.6660

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3408954E-03  (-0.5412482E-03)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6954220 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.2859  2.2859  1.9905  1.8784  1.6927  1.4421  1.4421  1.1607  1.1607  1.0531
  1.0531  0.8742  0.6023  0.6023  0.7479  0.7479  0.5699  0.5699  0.5971  0.5971
  0.3831  0.3831  0.5574  0.4285  0.4285  0.2667  0.2667  0.2823  0.5260  0.4165
  0.4165  0.3813  0.3813  0.4588  0.4173  0.3477  0.3736  0.3736

  free energy =  -0.143562025395E+04  energy without entropy=  -0.143567401203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4460(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0930
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2107: real time    2.2110
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2754: real time    2.3323

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3410264E-04  (-0.6069209E-04)
 number of electron     895.9999559 magnetization 
 augmentation part      199.6954220 magnetization 

  free energy =  -0.143562028806E+04  energy without entropy=  -0.143567398158E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5558: real time    0.5560
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17313.92474-17221.05516-17085.07805  -178.36905  -188.34339  -135.60658
  Hartree  2430.57064  2527.55609  2639.35565  -157.31982  -194.33045   -83.27062
  E(xc)   -3993.68035 -3990.36553 -3992.49032     1.50415     1.31200     3.79019
  Local    2591.37464  2389.07237  2147.83064   335.52606   382.19089   208.95049
  n-local -2677.38875 -2677.38875 -2677.38875     0.00000     0.00000     0.00000
  augment  1410.97266  1410.97266  1410.97266     0.00000     0.00000     0.00000
  Kinetic 10503.90232 10509.54650 10502.85437     8.17129     2.36626    -3.55928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.80506   -27.29330   -29.57529     9.51263     3.19530    -9.69580
  in kB     -16.91012   -19.38802   -21.00905     6.75737     2.26981    -6.88749
  external pressure =      -19.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -0.34 kB
  Total+kin.     0.325       1.810      -3.150       8.599       2.344      -7.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62028806 eV

  energy  without entropy=    -1435.67398158  energy(sigma->0) =    -1435.63818590
 
 d Force = 0.3763307E+00[ 0.240E+00, 0.513E+00]  d Energy = 0.3760387E+00 0.292E-03
 d Force =-0.3301084E+01[-0.538E+01,-0.122E+01]  d Ewald  =-0.3302172E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1067


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.620288  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.221601 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5399: real time    0.6387
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4624.31       4585.64

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5504: real time   15.9218


--------------------------------------- Iteration   4461(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0917
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7541: real time    3.7565
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8847: real time    3.9391

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3625399E+00  (-0.5225109E-02)
 number of electron     895.9999640 magnetization 
 augmentation part      199.6911750 magnetization 

  free energy =  -0.143598279385E+04  energy without entropy=  -0.143603552977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4461(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0878
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6756: real time    3.6760
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8281: real time    3.8576

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9375804E-02  (-0.1022934E-01)
 number of electron     895.9999640 magnetization 
 augmentation part      199.6834947 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2391  2.2391  2.0260  1.7926  1.4528  1.4528  1.2942  1.0177  1.0177  1.0356
  1.0124  1.0124  0.6481  0.6481  0.6939  0.6939  0.6045  0.6045  0.4214  0.4214
  0.3289  0.3289  0.2692  0.2692  0.3979  0.3979  0.4535  0.4535  0.4765  0.4765
  0.3161  0.3839  0.3839  0.3739  0.4092

  free energy =  -0.143599216965E+04  energy without entropy=  -0.143604484973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4461(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0785
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4749: real time    3.4752
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6047: real time    3.6466

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3809824E-03  (-0.6377125E-03)
 number of electron     895.9999640 magnetization 
 augmentation part      199.6852192 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.2378  2.2378  2.0068  1.8587  1.4246  1.4246  1.3535  1.1085  1.1085  0.9680
  0.9680  1.0275  0.6202  0.6202  0.6756  0.6756  0.6662  0.6662  0.2310  0.4493
  0.4493  0.2882  0.2882  0.3709  0.3709  0.5169  0.4589  0.4589  0.3789  0.3789
  0.3136  0.3804  0.3804  0.3738  0.4562  0.4562

  free energy =  -0.143599255063E+04  energy without entropy=  -0.143604530076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4461(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.1044
    SETDIJ:  cpu time    0.0247: real time    0.0265
     EDDAV:  cpu time    2.3305: real time    2.3308
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3916: real time    2.4642

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2817519E-04  (-0.7802203E-04)
 number of electron     895.9999640 magnetization 
 augmentation part      199.6852192 magnetization 

  free energy =  -0.143599257881E+04  energy without entropy=  -0.143604545709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0687: real time    0.0687
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5554: real time    0.5564
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17322.16718-17227.19978-17066.95040  -189.48989  -190.75193  -136.00517
  Hartree  2425.92425  2523.36558  2652.14084  -164.02617  -195.07829   -82.77490
  E(xc)   -3993.47690 -3990.03786 -3992.13157     1.14549     1.44058     3.72041
  Local    2603.63067  2398.57654  2116.16045   353.92287   384.92065   208.88159
  n-local -2676.51232 -2676.51232 -2676.51232     0.00000     0.00000     0.00000
  augment  1411.02407  1411.02407  1411.02407     0.00000     0.00000     0.00000
  Kinetic 10502.84345 10507.63132 10501.55899     7.77677     1.99193    -3.57580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.36544   -28.78392   -30.34142     9.32908     2.52294    -9.75387
  in kB     -17.30819   -20.44689   -21.55328     6.62699     1.79219    -6.92874
  external pressure =      -19.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.01 kB
  Total+kin.     0.065       0.731      -3.816       8.402       2.018      -7.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.99257881 eV

  energy  without entropy=    -1436.04545709  energy(sigma->0) =    -1436.01020490
 
 d Force = 0.3723983E+00[ 0.236E+00, 0.508E+00]  d Energy = 0.3722908E+00 0.108E-03
 d Force =-0.3739654E+01[-0.580E+01,-0.167E+01]  d Ewald  =-0.3740795E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.2157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.992579  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.593891 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5399: real time    0.6997
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4627.83       4585.36

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6796: real time   16.3119


--------------------------------------- Iteration   4462(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0515: real time    0.1732
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7635: real time    3.7639
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9041: real time    4.0282

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3601056E+00  (-0.4942886E-02)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6748728 magnetization 

  free energy =  -0.143635265624E+04  energy without entropy=  -0.143640240077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4462(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0743
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6426: real time    3.6430
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8123

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9044410E-02  (-0.9807889E-02)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6745196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.2237  2.2237  2.0037  1.7844  1.7844  1.4132  1.4132  1.1562  1.1562  1.0344
  1.0344  0.8063  0.8063  0.5660  0.5660  0.7731  0.6751  0.6751  0.6512  0.6512
  0.2236  0.4022  0.4022  0.4566  0.4566  0.3047  0.3047  0.4947  0.2902  0.3986
  0.3986  0.3826  0.3826  0.3420  0.4521  0.3849  0.3849  0.4083

  free energy =  -0.143636170065E+04  energy without entropy=  -0.143641170007E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4462(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0760
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4372: real time    3.4382
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5669: real time    3.6087

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4065577E-03  (-0.5622986E-03)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6745459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.2518  2.2518  1.9946  1.9946  1.6357  1.4129  1.4129  1.0935  1.0935  1.1759
  1.1759  0.8706  0.7903  0.7903  0.5728  0.5728  0.6709  0.6709  0.6200  0.6200
  0.4061  0.4061  0.2894  0.2894  0.3506  0.3506  0.5407  0.4326  0.4326  0.2857
  0.2857  0.4031  0.4031  0.4559  0.4559  0.3379  0.4115  0.4115  0.3914

  free energy =  -0.143636210720E+04  energy without entropy=  -0.143641208465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4462(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0694
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2076: real time    2.2078
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2722: real time    2.3053

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3636460E-04  (-0.6356177E-04)
 number of electron     895.9999645 magnetization 
 augmentation part      199.6745459 magnetization 

  free energy =  -0.143636214357E+04  energy without entropy=  -0.143641206749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.2065: real time    0.2065
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0418: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17329.42332-17233.18247-17049.61271  -199.24103  -193.37194  -136.44373
  Hartree  2422.36365  2519.32621  2664.00139  -169.70161  -196.20700   -82.52511
  E(xc)   -3993.25724 -3989.70203 -3991.77307     0.77397     1.56973     3.63486
  Local    2613.69807  2407.77666  2086.11582   369.93998   388.30605   209.15937
  n-local -2675.61249 -2675.61249 -2675.61249     0.00000     0.00000     0.00000
  augment  1411.03987  1411.03987  1411.03987     0.00000     0.00000     0.00000
  Kinetic 10501.80835 10505.51764 10500.25476     7.33937     1.62385    -3.52235
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.01458   -30.46809   -31.21790     9.11067     1.92069    -9.69695
  in kB     -17.76931   -21.64326   -22.17589     6.47184     1.36438    -6.88831
  external pressure =      -20.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.77 kB
  Total+kin.    -0.250      -0.481      -4.571       8.172       1.756      -7.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.36214357 eV

  energy  without entropy=    -1436.41206749  energy(sigma->0) =    -1436.37878488
 
 d Force = 0.3698179E+00[ 0.234E+00, 0.505E+00]  d Energy = 0.3695648E+00 0.253E-03
 d Force =-0.4097514E+01[-0.615E+01,-0.205E+01]  d Ewald  =-0.4098713E+01 0.120E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1217


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.362144  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.963456 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5469: real time    0.6476
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4627.97       4584.94

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5069: real time   15.9341


--------------------------------------- Iteration   4463(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1181
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7508: real time    3.7648
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8795: real time    3.9733

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3576537E+00  (-0.5511144E-02)
 number of electron     895.9999557 magnetization 
 augmentation part      199.6654640 magnetization 

  free energy =  -0.143671976089E+04  energy without entropy=  -0.143676502758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4463(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1230
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6857: real time    3.6860
       DOS:  cpu time    0.0019: real time    0.0044
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8151: real time    3.9033

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1016782E-01  (-0.1085622E-01)
 number of electron     895.9999557 magnetization 
 augmentation part      199.6647312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.2505  2.2505  1.9499  1.7849  1.7849  1.4068  1.3805  1.3805  1.1337  0.9846
  0.9846  0.6457  0.6457  0.4748  0.4748  0.7079  0.7079  0.5971  0.5971  0.4835
  0.4835  0.2989  0.2989  0.2971  0.2971  0.3659  0.3659  0.4368  0.4368  0.4710
  0.4710  0.4443  0.4079  0.4079  0.3402  0.3616

  free energy =  -0.143672992871E+04  energy without entropy=  -0.143677512949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4463(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5160: real time    3.5163
       DOS:  cpu time    0.0020: real time    0.0090
    CHARGE:  cpu time    0.0592: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6579: real time    3.6914

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4611060E-03  (-0.6247799E-03)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6636462 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.2287  2.2287  1.9887  1.7984  1.7984  1.4296  1.3840  1.3840  1.1336  0.9970
  0.9970  0.7001  0.7001  0.7138  0.7138  0.4600  0.4600  0.4918  0.4918  0.5865
  0.5865  0.4564  0.4564  0.4620  0.4620  0.2655  0.3599  0.3599  0.3133  0.3133
  0.4351  0.4351  0.3955  0.3955  0.3228  0.3474  0.3474

  free energy =  -0.143673038982E+04  energy without entropy=  -0.143677547318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4463(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0256
     EDDAV:  cpu time    2.2900: real time    2.2902
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3534: real time    2.3880

 eigenvalue-minimisations  :   952
 total energy-change (2. order) : 0.6054193E-05  (-0.6949541E-04)
 number of electron     895.9999558 magnetization 
 augmentation part      199.6636462 magnetization 

  free energy =  -0.143673038377E+04  energy without entropy=  -0.143677556064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5606: real time    0.5611
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.75178-17238.85707-17033.23515  -207.61295  -196.14895  -136.77957
  Hartree  2419.52751  2515.47145  2675.19174  -174.68054  -197.43011   -82.51891
  E(xc)   -3993.01059 -3989.34857 -3991.40020     0.39643     1.69028     3.53460
  Local    2622.11809  2416.59333  2057.69565   383.99878   391.94919   209.58365
  n-local -2674.78069 -2674.78069 -2674.78069     0.00000     0.00000     0.00000
  augment  1411.04863  1411.04863  1411.04863     0.00000     0.00000     0.00000
  Kinetic 10500.83295 10503.27828 10499.00235     6.83197     1.31549    -3.42475
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.64736   -32.22611   -32.10914     8.93369     1.37590    -9.60500
  in kB     -18.21881   -22.89208   -22.80899     6.34612     0.97738    -6.82299
  external pressure =      -21.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -2.54 kB
  Total+kin.    -0.551      -1.738      -5.346       7.964       1.545      -7.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.73038377 eV

  energy  without entropy=    -1436.77556064  energy(sigma->0) =    -1436.74544272
 
 d Force = 0.3687170E+00[ 0.234E+00, 0.503E+00]  d Energy = 0.3682402E+00 0.477E-03
 d Force =-0.4373444E+01[-0.641E+01,-0.234E+01]  d Ewald  =-0.4374660E+01 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1401


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.730384  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.331696 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5436: real time    0.6315
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4626.14       4587.19

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6785: real time   16.1721


--------------------------------------- Iteration   4464(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0954
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7394: real time    3.7397
       DOS:  cpu time    0.0022: real time    0.0039
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0048
    --------------------------------------------
      LOOP:  cpu time    3.8689: real time    3.9285

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3559639E+00  (-0.6256083E-02)
 number of electron     895.9999437 magnetization 
 augmentation part      199.6543498 magnetization 

  free energy =  -0.143708635370E+04  energy without entropy=  -0.143712428568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4464(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0832
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6528: real time    3.6532
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8317

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1152096E-01  (-0.1213803E-01)
 number of electron     895.9999437 magnetization 
 augmentation part      199.6541720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.2071  2.2071  1.9634  1.8191  1.8191  1.4910  1.4539  1.4539  1.1656  0.9518
  0.9518  0.9875  0.9875  0.7430  0.7430  0.5847  0.5847  0.4259  0.4259  0.5286
  0.5286  0.1954  0.6226  0.2341  0.5426  0.4283  0.4283  0.3178  0.3178  0.4503
  0.4503  0.3648  0.3648  0.3383  0.3499  0.4524  0.4257  0.4257  0.3944

  free energy =  -0.143709787466E+04  energy without entropy=  -0.143713599502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4464(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0709
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5134: real time    3.5137
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6551: real time    3.6789

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5230872E-03  (-0.6699393E-03)
 number of electron     895.9999437 magnetization 
 augmentation part      199.6541203 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2205  2.0494  1.8558  1.8558  1.5217  1.5217  1.2040  1.2040  1.2136  0.9369
  0.9369  0.8653  0.6593  0.6593  0.5658  0.5658  0.2157  0.2157  0.5784  0.5784
  0.4787  0.4787  0.4049  0.4049  0.3435  0.3435  0.3567  0.3567  0.4288  0.4288
  0.3790  0.4079  0.4079  0.4586  0.4506

  free energy =  -0.143709839774E+04  energy without entropy=  -0.143713643138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4464(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0749
    SETDIJ:  cpu time    0.0272: real time    0.0273
     EDDAV:  cpu time    2.2987: real time    2.2989
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3649: real time    2.4033

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3790993E-04  (-0.6961955E-04)
 number of electron     895.9999437 magnetization 
 augmentation part      199.6541203 magnetization 

  free energy =  -0.143709843565E+04  energy without entropy=  -0.143713655159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.2374: real time    0.2374
    FORCOR:  cpu time    0.0791: real time    0.0792
    FORHAR:  cpu time    0.0521: real time    0.0522
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17341.21616-17244.09492-17017.96438  -214.62045  -199.02921  -136.88172
  Hartree  2417.76490  2511.87037  2685.64062  -178.90114  -198.97068   -82.45959
  E(xc)   -3992.73140 -3988.97901 -3991.01185     0.01921     1.79997     3.42279
  Local    2628.61900  2424.86649  2031.15803   396.05086   396.04502   209.74078
  n-local -2673.96492 -2673.96492 -2673.96492     0.00000     0.00000     0.00000
  augment  1411.07296  1411.07296  1411.07296     0.00000     0.00000     0.00000
  Kinetic 10499.87030 10500.97252 10497.81257     6.24106     1.05786    -3.31643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.21679   -33.88798   -32.88844     8.78954     0.90296    -9.49418
  in kB     -18.62331   -24.07260   -23.36258     6.24372     0.64143    -6.74427
  external pressure =      -22.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.26 kB
  Total+kin.    -0.808      -2.919      -6.047       7.770       1.393      -7.696


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.09843565 eV

  energy  without entropy=    -1437.13655159  energy(sigma->0) =    -1437.11114097
 
 d Force = 0.3686410E+00[ 0.234E+00, 0.503E+00]  d Energy = 0.3680519E+00 0.589E-03
 d Force =-0.4567363E+01[-0.659E+01,-0.255E+01]  d Ewald  =-0.4568579E+01 0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1376


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.098436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.699748 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.6361
    FEWALD:  cpu time    0.0076: real time    0.0083

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4624.59       4592.95

    ORTHCH:  cpu time    0.2533: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.6966: real time   16.0965


--------------------------------------- Iteration   4465(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0722
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7367: real time    3.7370
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8640: real time    3.8989

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3574846E+00  (-0.5907144E-02)
 number of electron     895.9999359 magnetization 
 augmentation part      199.6477718 magnetization 

  free energy =  -0.143745588239E+04  energy without entropy=  -0.143748417081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4465(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0718
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6493: real time    3.6505
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7879: real time    3.8159

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1082434E-01  (-0.1145555E-01)
 number of electron     895.9999360 magnetization 
 augmentation part      199.6446027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.2858  2.0047  2.0047  1.9983  1.4232  1.4232  1.2542  1.1770  1.1770  1.0550
  1.0550  0.8726  0.8726  0.8730  0.5867  0.5867  0.5095  0.5095  0.4034  0.4034
  0.2462  0.2462  0.5413  0.5413  0.4997  0.4997  0.3088  0.3521  0.3521  0.3391
  0.3391  0.4113  0.4113  0.4391  0.4391  0.4481  0.3962

  free energy =  -0.143746670673E+04  energy without entropy=  -0.143749505546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4465(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0800
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4484: real time    3.4489
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5783: real time    3.6242

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4828119E-03  (-0.5915399E-03)
 number of electron     895.9999360 magnetization 
 augmentation part      199.6450250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2772  2.1130  1.9914  1.9914  1.4172  1.4172  1.2130  1.2130  1.2520  1.0922
  1.0922  0.8761  0.8761  0.8570  0.6122  0.6122  0.4680  0.4680  0.5051  0.5051
  0.6217  0.6217  0.4363  0.4363  0.2481  0.2481  0.3527  0.3527  0.3277  0.3277
  0.3828  0.3828  0.3759  0.4355  0.4355  0.4274  0.4274  0.4513

  free energy =  -0.143746718954E+04  energy without entropy=  -0.143749558076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4465(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0822
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3017: real time    2.3019
       DOS:  cpu time    0.0019: real time    0.0053
    --------------------------------------------
      LOOP:  cpu time    2.3660: real time    2.4138

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4972063E-04  (-0.6476447E-04)
 number of electron     895.9999360 magnetization 
 augmentation part      199.6450250 magnetization 

  free energy =  -0.143746723926E+04  energy without entropy=  -0.143749566000E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17345.87720-17248.79037-17003.92174  -220.30330  -201.96313  -136.63331
  Hartree  2416.44890  2508.85504  2695.01531  -182.44419  -200.55685   -82.43839
  E(xc)   -3992.41469 -3988.59869 -3990.61132    -0.35257     1.89804     3.30391
  Local    2633.93392  2432.14230  2006.99190   406.21462   400.24166   209.61259
  n-local -2673.22277 -2673.22277 -2673.22277     0.00000     0.00000     0.00000
  augment  1411.12231  1411.12231  1411.12231     0.00000     0.00000     0.00000
  Kinetic 10498.85371 10498.63857 10496.65581     5.57756     0.84784    -3.19890
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.78730   -35.48509   -33.60197     8.69211     0.46756    -9.35410
  in kB     -19.02858   -25.20712   -23.86944     6.17451     0.33214    -6.64476
  external pressure =      -22.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.94 kB
  Total+kin.    -1.072      -4.044      -6.704       7.601       1.273      -7.726


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.46723926 eV

  energy  without entropy=    -1437.49566000  energy(sigma->0) =    -1437.47671284
 
 d Force = 0.3691945E+00[ 0.235E+00, 0.503E+00]  d Energy = 0.3688036E+00 0.391E-03
 d Force =-0.4684995E+01[-0.670E+01,-0.267E+01]  d Ewald  =-0.4686183E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0885: real time    0.2638


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.467239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.068552 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5418: real time    0.7790
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4625.86       4590.56

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5702: real time   16.2264


--------------------------------------- Iteration   4466(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0822
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7659: real time    3.7662
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8964: real time    3.9379

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3592006E+00  (-0.6006968E-02)
 number of electron     895.9999429 magnetization 
 augmentation part      199.6394033 magnetization 

  free energy =  -0.143782639018E+04  energy without entropy=  -0.143784244198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4466(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0852
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6564: real time    3.6593
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0604
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7864: real time    3.8405

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1045935E-01  (-0.1108484E-01)
 number of electron     895.9999429 magnetization 
 augmentation part      199.6348063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.1787  2.0875  1.9876  1.9876  1.4571  1.3518  1.3518  1.1151  1.1151  0.9371
  0.9371  0.7970  0.7970  0.6874  0.6874  0.5846  0.5846  0.4429  0.4429  0.6045
  0.2545  0.3535  0.3535  0.3172  0.3172  0.4438  0.4438  0.4527  0.4527  0.3863
  0.3863  0.3684  0.3684  0.4184  0.4120

  free energy =  -0.143783684953E+04  energy without entropy=  -0.143785301745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4466(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5046: real time    3.5049
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6434: real time    3.6674

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5017050E-03  (-0.6277600E-03)
 number of electron     895.9999429 magnetization 
 augmentation part      199.6350936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.0375  2.0375  2.1633  2.0753  1.4828  1.4090  1.4090  1.1185  1.1185  0.9252
  0.9252  0.7980  0.7980  0.7129  0.7129  0.5935  0.5935  0.4524  0.4524  0.5857
  0.5026  0.5026  0.2493  0.2975  0.2975  0.3734  0.3734  0.4445  0.4445  0.3618
  0.3618  0.3288  0.4110  0.4110  0.4259  0.3881

  free energy =  -0.143783735124E+04  energy without entropy=  -0.143785366318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4466(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0769
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3293: real time    2.3295
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3926: real time    2.4340

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2808646E-04  (-0.7517003E-04)
 number of electron     895.9999429 magnetization 
 augmentation part      199.6350936 magnetization 

  free energy =  -0.143783737933E+04  energy without entropy=  -0.143785355914E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0621: real time    0.0621
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5610: real time    0.5615
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17349.78923-17252.86384-16991.20308  -224.72447  -204.90598  -135.93576
  Hartree  2415.89521  2506.32464  2703.17066  -185.23256  -202.33506   -82.40251
  E(xc)   -3992.07146 -3988.22901 -3990.21126    -0.71824     1.98440     3.17967
  Local    2637.67331  2438.31113  1985.29594   414.40438   404.68513   209.07263
  n-local -2672.49979 -2672.49979 -2672.49979     0.00000     0.00000     0.00000
  augment  1411.14260  1411.14260  1411.14260     0.00000     0.00000     0.00000
  Kinetic 10497.73951 10496.33673 10495.49381     4.87302     0.67099    -3.07556
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.54133   -37.10902   -34.44258     8.60212     0.09948    -9.16152
  in kB     -19.56421   -26.36069   -24.46657     6.11058     0.07067    -6.50796
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -4.70 kB
  Total+kin.    -1.477      -5.179      -7.450       7.430       1.200      -7.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.83737933 eV

  energy  without entropy=    -1437.85355914  energy(sigma->0) =    -1437.84277260
 
 d Force = 0.3702685E+00[ 0.237E+00, 0.504E+00]  d Energy = 0.3701401E+00 0.128E-03
 d Force =-0.4731984E+01[-0.674E+01,-0.273E+01]  d Ewald  =-0.4733112E+01 0.113E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1314


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.837379  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.438692 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5386: real time    0.6250
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.42 KBytes
  max/ min on nodes  :       4626.98       4585.78

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6843: real time   16.0875


--------------------------------------- Iteration   4467(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0866
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7602: real time    3.7605
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8891: real time    3.9368

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3610152E+00  (-0.5386370E-02)
 number of electron     895.9999587 magnetization 
 augmentation part      199.6263793 magnetization 

  free energy =  -0.143819836645E+04  energy without entropy=  -0.143820021889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4467(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.0831
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6448: real time    3.6468
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8252

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9658821E-02  (-0.1032536E-01)
 number of electron     895.9999587 magnetization 
 augmentation part      199.6239135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8092
  2.2782  2.1064  2.0653  2.0653  1.5269  1.5269  1.5440  1.1452  1.1452  1.0420
  1.0420  0.7966  0.7966  0.9060  0.9060  0.6259  0.6259  0.6047  0.6047  0.4362
  0.4362  0.4590  0.4590  0.5233  0.2905  0.2905  0.4042  0.4042  0.2911  0.3406
  0.3406  0.3088  0.4108  0.4108  0.4088  0.4088  0.4146  0.3578

  free energy =  -0.143820802527E+04  energy without entropy=  -0.143820998274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4467(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0958
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5115: real time    3.5118
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6415: real time    3.7030

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4170700E-03  (-0.5926427E-03)
 number of electron     895.9999587 magnetization 
 augmentation part      199.6236447 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.2441  2.1098  2.0491  2.0491  1.6516  1.5667  1.5667  1.1951  1.1951  1.0691
  1.0691  0.8190  0.8190  0.9161  0.9161  0.5914  0.5914  0.6301  0.6301  0.4228
  0.4228  0.4225  0.4225  0.2995  0.2995  0.5291  0.4962  0.4962  0.2736  0.3526
  0.3526  0.3911  0.3911  0.3317  0.3573  0.4075  0.4075  0.4292  0.4024

  free energy =  -0.143820844234E+04  energy without entropy=  -0.143821049900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4467(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0867
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3054: real time    2.3056
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3703: real time    2.4204

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2318273E-04  (-0.7126010E-04)
 number of electron     895.9999587 magnetization 
 augmentation part      199.6236447 magnetization 

  free energy =  -0.143820846552E+04  energy without entropy=  -0.143821057123E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5669: real time    0.5674
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.99463-17256.26128-16979.87867  -227.96666  -207.81946  -134.71220
  Hartree  2416.30092  2504.16313  2710.42262  -187.13361  -204.55640   -82.18455
  E(xc)   -3991.70664 -3987.87809 -3989.81844    -1.07502     2.05551     3.04442
  Local    2639.63620  2443.38298  1965.81543   420.57037   409.59198   207.81925
  n-local -2671.83979 -2671.83979 -2671.83979     0.00000     0.00000     0.00000
  augment  1411.10546  1411.10546  1411.10546     0.00000     0.00000     0.00000
  Kinetic 10496.51614 10494.11168 10494.35339     4.15900     0.52511    -2.90490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.61382   -38.84739   -35.47146     8.55409    -0.20326    -8.93798
  in kB     -20.32606   -27.59556   -25.19744     6.07647    -0.14439    -6.34917
  external pressure =      -24.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.61 kB
  Total+kin.    -2.124      -6.385      -8.324       7.282       1.172      -7.658


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.20846552 eV

  energy  without entropy=    -1438.21057123  energy(sigma->0) =    -1438.20916742
 
 d Force = 0.3712746E+00[ 0.238E+00, 0.504E+00]  d Energy = 0.3710862E+00 0.188E-03
 d Force =-0.4720437E+01[-0.672E+01,-0.272E+01]  d Ewald  =-0.4721480E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1235


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.208466  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.809778 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5399: real time    0.6648
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4625.72       4587.05

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6704: real time   16.0981


--------------------------------------- Iteration   4468(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.1038
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7211: real time    3.7215
       DOS:  cpu time    0.0018: real time    0.0034
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    3.8499: real time    3.9179

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3607505E+00  (-0.6039882E-02)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6125839 magnetization 

  free energy =  -0.143856919281E+04  energy without entropy=  -0.143855604712E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4468(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0914
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6543: real time    3.6546
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7842: real time    3.8396

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1039292E-01  (-0.1107934E-01)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6125648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.2547  2.2547  2.0137  2.0137  1.6639  1.6639  1.5591  1.0703  1.0703  0.9351
  0.9351  0.8512  0.8512  0.6339  0.6339  0.6800  0.6800  0.4421  0.4421  0.3991
  0.3991  0.2191  0.5143  0.5143  0.2947  0.2947  0.4629  0.4629  0.3464  0.3464
  0.4293  0.4293  0.3900  0.3900  0.3781  0.4012

  free energy =  -0.143857958573E+04  energy without entropy=  -0.143856652296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4468(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0670
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4959: real time    3.4962
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6334: real time    3.6576

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4469303E-03  (-0.6094799E-03)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6124877 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8161
  2.2782  2.2782  2.0251  2.0251  1.6469  1.6469  1.3507  1.3507  1.0714  0.9676
  0.9676  0.8741  0.8741  0.7121  0.7121  0.6558  0.6254  0.6254  0.5549  0.5549
  0.2040  0.4319  0.4319  0.3040  0.3040  0.4457  0.4457  0.3914  0.3914  0.3361
  0.3361  0.3823  0.3823  0.3635  0.4219  0.4140  0.4140

  free energy =  -0.143858003266E+04  energy without entropy=  -0.143856688693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4468(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0718
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3218: real time    2.3221
       DOS:  cpu time    0.0020: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    2.3956: real time    2.4243

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3918353E-04  (-0.7026419E-04)
 number of electron     895.9999714 magnetization 
 augmentation part      199.6124877 magnetization 

  free energy =  -0.143858007184E+04  energy without entropy=  -0.143856692356E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.51836-17258.95640-16969.99248  -230.12912  -210.67634  -132.90682
  Hartree  2417.15653  2502.46086  2716.55884  -188.51420  -206.82995   -81.78137
  E(xc)   -3991.30464 -3987.53230 -3989.41766    -1.41858     2.11056     2.90321
  Local    2640.47250  2447.34443  1948.96021   425.17420   414.54581   205.80452
  n-local -2671.23303 -2671.23303 -2671.23303     0.00000     0.00000     0.00000
  augment  1411.07896  1411.07896  1411.07896     0.00000     0.00000     0.00000
  Kinetic 10495.17934 10491.99786 10493.22652     3.45015     0.40090    -2.67902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.80018   -40.47109   -36.45011     8.56245    -0.44903    -8.65948
  in kB     -21.16880   -28.74897   -25.89264     6.08241    -0.31897    -6.15134
  external pressure =      -25.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -6.51 kB
  Total+kin.    -2.871      -7.500      -9.153       7.168       1.177      -7.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.58007184 eV

  energy  without entropy=    -1438.56692356  energy(sigma->0) =    -1438.57568908
 
 d Force = 0.3720068E+00[ 0.240E+00, 0.504E+00]  d Energy = 0.3716063E+00 0.400E-03
 d Force =-0.4666351E+01[-0.666E+01,-0.267E+01]  d Ewald  =-0.4667287E+01 0.936E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.580072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.181384 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5249: real time    0.5845
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36848.81 KBytes
  max/ min on nodes  :       4626.14       4582.12

    ORTHCH:  cpu time    0.2521: real time    0.2522
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6138: real time   15.9699


--------------------------------------- Iteration   4469(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1481
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7230: real time    3.7234
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8539: real time    3.9617

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3596927E+00  (-0.6709424E-02)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6025639 magnetization 

  free energy =  -0.143893972531E+04  energy without entropy=  -0.143891112098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4469(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0776
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6593: real time    3.6596
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8035: real time    3.8329

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1110523E-01  (-0.1173018E-01)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6001853 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.3088  2.3088  2.1847  2.0622  1.7258  1.7258  1.3399  1.3399  1.0609  1.0609
  1.0303  0.9445  0.9445  0.7182  0.7182  0.6211  0.6211  0.6970  0.6248  0.5997
  0.5997  0.1989  0.4452  0.4452  0.3984  0.3984  0.4096  0.4096  0.3460  0.3460
  0.3567  0.3567  0.3332  0.4255  0.3755  0.3755  0.4012  0.4012  0.3763

  free energy =  -0.143895083054E+04  energy without entropy=  -0.143892263924E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4469(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0755
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4662: real time    3.4665
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5955: real time    3.6390

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4793950E-03  (-0.6131259E-03)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6010593 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.2521  2.2521  1.8895  1.7133  1.6476  1.6476  1.2072  1.0676  1.0676  1.0561
  0.8596  0.8596  0.7832  0.7832  0.5903  0.5903  0.6395  0.6001  0.5196  0.5196
  0.4088  0.4088  0.3390  0.3390  0.4312  0.4312  0.4530  0.4530  0.2770  0.3608
  0.3608  0.3677  0.3447  0.3429  0.3429

  free energy =  -0.143895130993E+04  energy without entropy=  -0.143892315908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4469(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0765
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3421: real time    2.3424
       DOS:  cpu time    0.0022: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    2.4069: real time    2.4565

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5374730E-04  (-0.7637587E-04)
 number of electron     895.9999751 magnetization 
 augmentation part      199.6010593 magnetization 

  free energy =  -0.143895136368E+04  energy without entropy=  -0.143892325482E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0647: real time    0.0704
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.36805-17260.94828-16961.56483  -231.32542  -213.45945  -130.48879
  Hartree  2418.64962  2500.99310  2721.70509  -189.19630  -209.03594   -81.20721
  E(xc)   -3990.86883 -3987.20522 -3989.00970    -1.74473     2.15294     2.75300
  Local    2639.99399  2450.39445  1934.61599   428.11931   419.41130   202.96697
  n-local -2670.67432 -2670.67432 -2670.67432     0.00000     0.00000     0.00000
  augment  1411.05072  1411.05072  1411.05072     0.00000     0.00000     0.00000
  Kinetic 10493.71244 10490.02672 10492.09412     2.76805     0.28842    -2.37399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.13591   -41.99432   -37.41442     8.62091    -0.64273    -8.35001
  in kB     -22.11765   -29.83101   -26.57764     6.12393    -0.45657    -5.93150
  external pressure =      -26.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -7.41 kB
  Total+kin.    -3.747      -8.537      -9.956       7.085       1.210      -7.415


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.95136368 eV

  energy  without entropy=    -1438.92325482  energy(sigma->0) =    -1438.94199406
 
 d Force = 0.3717633E+00[ 0.239E+00, 0.504E+00]  d Energy = 0.3712918E+00 0.471E-03
 d Force =-0.4585188E+01[-0.659E+01,-0.258E+01]  d Ewald  =-0.4586010E+01 0.822E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1178


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.951364  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.552676 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5358: real time    0.5996
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36849.09 KBytes
  max/ min on nodes  :       4629.52       4580.72

    ORTHCH:  cpu time    0.2599: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6230: real time   16.0643


--------------------------------------- Iteration   4470(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0922
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7368: real time    3.7371
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8743: real time    3.9195

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3575833E+00  (-0.6876274E-02)
 number of electron     895.9999650 magnetization 
 augmentation part      199.5910599 magnetization 

  free energy =  -0.143930889327E+04  energy without entropy=  -0.143926719508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4470(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0737
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6593: real time    3.6595
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7899: real time    3.8280

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1113908E-01  (-0.1175935E-01)
 number of electron     895.9999650 magnetization 
 augmentation part      199.5874493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.2664  2.2664  1.8852  1.8243  1.6075  1.6075  1.2800  1.0913  1.0913  1.0781
  0.9009  0.9009  0.7982  0.7982  0.6182  0.6182  0.5976  0.5976  0.6343  0.6343
  0.4448  0.4448  0.4274  0.4274  0.3509  0.3509  0.4754  0.4754  0.2793  0.3161
  0.3161  0.3898  0.3898  0.4010  0.4010  0.3640  0.3640

  free energy =  -0.143932003235E+04  energy without entropy=  -0.143927845281E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4470(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4850: real time    3.4854
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6216: real time    3.6479

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4604529E-03  (-0.6685716E-03)
 number of electron     895.9999650 magnetization 
 augmentation part      199.5890870 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2711  2.2711  1.9515  1.7751  1.6272  1.6272  1.2814  1.1096  1.1096  1.0793
  0.9463  0.9463  0.6402  0.6402  0.7977  0.7977  0.6419  0.6419  0.6659  0.5615
  0.4402  0.4402  0.5015  0.5015  0.4131  0.4131  0.2607  0.3486  0.3486  0.3822
  0.3822  0.3301  0.3301  0.4155  0.4155  0.4077  0.3653  0.3653

  free energy =  -0.143932049280E+04  energy without entropy=  -0.143927904148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4470(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0667
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.3747: real time    2.3750
       DOS:  cpu time    0.0019: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    2.4457: real time    2.4900

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4385906E-04  (-0.7364525E-04)
 number of electron     895.9999650 magnetization 
 augmentation part      199.5890870 magnetization 

  free energy =  -0.143932053666E+04  energy without entropy=  -0.143927911540E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.53063-17262.26072-16954.59484  -231.67873  -216.16006  -127.45304
  Hartree  2420.81650  2500.38892  2725.58167  -189.20566  -211.62642   -80.46336
  E(xc)   -3990.40069 -3986.88983 -3988.59453    -2.05430     2.17956     2.59697
  Local    2638.13771  2451.91194  1923.08501   429.49864   424.65209   199.32215
  n-local -2670.11969 -2670.11969 -2670.11969     0.00000     0.00000     0.00000
  augment  1411.03890  1411.03890  1411.03890     0.00000     0.00000     0.00000
  Kinetic 10492.14061 10488.20046 10490.93210     2.14528     0.18611    -1.97792
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.54877   -43.36150   -38.30285     8.70523    -0.76872    -7.97521
  in kB     -23.12128   -30.80220   -27.20875     6.18383    -0.54607    -5.66526
  external pressure =      -27.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -8.28 kB
  Total+kin.    -4.702      -9.457     -10.687       7.019       1.279      -7.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.32053666 eV

  energy  without entropy=    -1439.27911540  energy(sigma->0) =    -1439.30672957
 
 d Force = 0.3696590E+00[ 0.237E+00, 0.502E+00]  d Energy = 0.3691730E+00 0.486E-03
 d Force =-0.4493841E+01[-0.650E+01,-0.248E+01]  d Ewald  =-0.4494561E+01 0.720E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1187


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.320537  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.921849 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5356: real time    0.6730
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36846.14 KBytes
  max/ min on nodes  :       4628.39       4578.33

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.6950: real time   16.1433


--------------------------------------- Iteration   4471(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0821
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7428: real time    3.7432
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8714: real time    3.9148

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3532802E+00  (-0.6825719E-02)
 number of electron     895.9999522 magnetization 
 augmentation part      199.5794921 magnetization 

  free energy =  -0.143967377298E+04  energy without entropy=  -0.143962143774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4471(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0748
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6855: real time    3.6859
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    3.8543

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1114573E-01  (-0.1176569E-01)
 number of electron     895.9999522 magnetization 
 augmentation part      199.5783830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1839  2.1839  1.7808  1.7808  1.4842  1.3377  1.3377  1.0837  1.0151  1.0151
  0.8319  0.8319  0.7405  0.7405  0.6151  0.6151  0.6204  0.6204  0.3941  0.3941
  0.4845  0.4845  0.3241  0.3241  0.2794  0.3291  0.3291  0.3938  0.3938  0.3630
  0.3630  0.4821  0.4469  0.4469  0.4177

  free energy =  -0.143968491870E+04  energy without entropy=  -0.143963265876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4471(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0776
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4638: real time    3.4641
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6077: real time    3.6369

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5098084E-03  (-0.6874658E-03)
 number of electron     895.9999522 magnetization 
 augmentation part      199.5764737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.1767  2.1767  1.8195  1.8195  1.5865  1.3519  1.3519  1.0886  1.0886  0.9726
  0.8451  0.8451  0.7481  0.7481  0.6103  0.6103  0.6220  0.6220  0.3914  0.3914
  0.3212  0.3212  0.4884  0.4884  0.2921  0.3268  0.3268  0.4798  0.3394  0.4468
  0.4468  0.3918  0.3918  0.4055  0.4055  0.4173

  free energy =  -0.143968542851E+04  energy without entropy=  -0.143963333386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4471(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0819
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3891: real time    2.3900
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4525: real time    2.4998

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3871784E-04  (-0.8307010E-04)
 number of electron     895.9999522 magnetization 
 augmentation part      199.5764737 magnetization 

  free energy =  -0.143968546723E+04  energy without entropy=  -0.143963335170E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.97308-17262.93854-16949.06437  -231.31882  -218.78009  -123.81916
  Hartree  2423.41159  2500.26354  2728.13393  -188.76397  -214.29316   -79.40812
  E(xc)   -3989.90684 -3986.59163 -3988.18266    -2.34379     2.19011     2.43356
  Local    2635.05095  2452.25390  1914.36533   429.67322   429.98004   194.70554
  n-local -2669.62189 -2669.62189 -2669.62189     0.00000     0.00000     0.00000
  augment  1411.02437  1411.02437  1411.02437     0.00000     0.00000     0.00000
  Kinetic 10490.48667 10486.53331 10489.78514     1.58630     0.10027    -1.49109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.15971   -44.70842   -39.19163     8.83292    -0.80283    -7.57927
  in kB     -24.26563   -31.75899   -27.84010     6.27454    -0.57030    -5.38399
  external pressure =      -27.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -9.19 kB
  Total+kin.    -5.826     -10.359     -11.397       6.984       1.397      -6.980


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.68546723 eV

  energy  without entropy=    -1439.63335170  energy(sigma->0) =    -1439.66809538
 
 d Force = 0.3652346E+00[ 0.232E+00, 0.498E+00]  d Energy = 0.3649306E+00 0.304E-03
 d Force =-0.4409426E+01[-0.643E+01,-0.239E+01]  d Ewald  =-0.4410035E+01 0.609E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.685467  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.286780 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5403: real time    0.6745
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36842.77 KBytes
  max/ min on nodes  :       4631.20       4575.66

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6993: real time   16.0961


--------------------------------------- Iteration   4472(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1783
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7757: real time    3.7761
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    4.0440

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3456916E+00  (-0.7565132E-02)
 number of electron     895.9999466 magnetization 
 augmentation part      199.5675482 magnetization 

  free energy =  -0.144003112016E+04  energy without entropy=  -0.143997113433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4472(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6343: real time    3.6346
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7653: real time    3.8002

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1141001E-01  (-0.1208788E-01)
 number of electron     895.9999466 magnetization 
 augmentation part      199.5659767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2040  2.2040  1.8349  1.8349  1.5333  1.3922  1.3922  1.1946  1.1946  0.9814
  0.9213  0.9213  0.6204  0.6204  0.7259  0.7259  0.7149  0.7149  0.5571  0.5571
  0.4162  0.4162  0.5389  0.5389  0.3360  0.3360  0.2621  0.4570  0.4570  0.3185
  0.3185  0.4033  0.4033  0.3768  0.3768  0.3834  0.3834  0.4261

  free energy =  -0.144004253017E+04  energy without entropy=  -0.143998276253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4472(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0678
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.5092: real time    3.5095
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0595: real time    0.0629
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6409: real time    3.6787

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.5513393E-03  (-0.6550165E-03)
 number of electron     895.9999466 magnetization 
 augmentation part      199.5653946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.1989  2.1989  1.8391  1.8391  1.5040  1.3821  1.3821  1.2767  1.2767  1.0528
  0.9322  0.9322  0.6637  0.6637  0.7473  0.7473  0.7583  0.7583  0.5993  0.5993
  0.5111  0.5111  0.4149  0.4149  0.3334  0.3334  0.2729  0.5093  0.3171  0.3171
  0.3988  0.3988  0.3686  0.3686  0.4801  0.3837  0.3837  0.4302  0.4277

  free energy =  -0.144004308151E+04  energy without entropy=  -0.143998342355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4472(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0789
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3128: real time    2.3130
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3760: real time    2.4192

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4717881E-04  (-0.7683969E-04)
 number of electron     895.9999466 magnetization 
 augmentation part      199.5653946 magnetization 

  free energy =  -0.144004312869E+04  energy without entropy=  -0.143998348563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.64345-17263.04135-16944.94283  -230.37859  -221.33017  -119.63074
  Hartree  2426.61463  2500.73036  2729.41757  -187.80169  -217.23255   -78.15391
  E(xc)   -3989.38924 -3986.31575 -3987.77698    -2.61239     2.18137     2.26687
  Local    2630.54896  2451.38008  1908.35774   428.64624   435.58566   189.34315
  n-local -2669.14338 -2669.14338 -2669.14338     0.00000     0.00000     0.00000
  augment  1411.01432  1411.01432  1411.01432     0.00000     0.00000     0.00000
  Kinetic 10488.76141 10485.01837 10488.65094     1.10279     0.03922    -0.95431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.86824   -45.98881   -40.05409     8.95636    -0.75646    -7.12893
  in kB     -25.47930   -32.66853   -28.45275     6.36222    -0.53736    -5.06409
  external pressure =      -28.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -10.11 kB
  Total+kin.    -7.045     -11.213     -12.064       6.949       1.555      -6.693


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.04312869 eV

  energy  without entropy=    -1439.98348563  energy(sigma->0) =    -1440.02324767
 
 d Force = 0.3576199E+00[ 0.224E+00, 0.491E+00]  d Energy = 0.3576615E+00-0.415E-04
 d Force =-0.4348110E+01[-0.639E+01,-0.231E+01]  d Ewald  =-0.4348622E+01 0.513E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1092


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0066

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.043129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.644441 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5454: real time    0.6702
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4630.64       4575.23

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6675: real time   16.1394


--------------------------------------- Iteration   4473(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0877
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7366: real time    3.7372
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8671: real time    3.9154

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3345434E+00  (-0.7669533E-02)
 number of electron     895.9999528 magnetization 
 augmentation part      199.5564065 magnetization 

  free energy =  -0.144037762495E+04  energy without entropy=  -0.144031355371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4473(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1040
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6447: real time    3.6451
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7747: real time    3.8426

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1115978E-01  (-0.1181261E-01)
 number of electron     895.9999528 magnetization 
 augmentation part      199.5507387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2080  2.2080  1.7998  1.7998  1.7194  1.3919  1.3919  1.2481  1.0627  1.0627
  0.8983  0.8983  0.6504  0.6504  0.7053  0.7053  0.6154  0.6154  0.6165  0.4167
  0.4167  0.3283  0.3283  0.2759  0.2759  0.5262  0.4293  0.4293  0.3654  0.3654
  0.4211  0.4211  0.4360  0.3650  0.3650  0.3754

  free energy =  -0.144038878473E+04  energy without entropy=  -0.144032480172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4473(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0799
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5052: real time    3.5055
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6348: real time    3.6812

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4819917E-03  (-0.6397829E-03)
 number of electron     895.9999528 magnetization 
 augmentation part      199.5528917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.1731  2.1731  1.8308  1.8308  1.7312  1.3895  1.3895  1.2959  1.0578  1.0578
  0.9324  0.9324  0.7545  0.7545  0.7012  0.7012  0.6004  0.6004  0.6400  0.3972
  0.3972  0.5190  0.3278  0.3278  0.2741  0.2741  0.4152  0.4152  0.4227  0.4227
  0.3902  0.3902  0.4143  0.4143  0.3447  0.3880  0.3880

  free energy =  -0.144038926672E+04  energy without entropy=  -0.144032509446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4473(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0943
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    2.3869: real time    2.3871
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4522: real time    2.5100

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2861216E-04  (-0.7228378E-04)
 number of electron     895.9999528 magnetization 
 augmentation part      199.5528917 magnetization 

  free energy =  -0.144038929533E+04  energy without entropy=  -0.144032519898E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.47268-17262.63900-16942.18810  -228.99049  -223.82971  -114.95395
  Hartree  2430.60808  2501.55676  2729.92410  -186.20578  -220.36314   -76.88802
  E(xc)   -3988.86890 -3986.07621 -3987.40048    -2.85080     2.15220     2.10599
  Local    2624.42472  2449.68556  1904.60388   426.44916   441.37198   183.53460
  n-local -2668.63263 -2668.63263 -2668.63263     0.00000     0.00000     0.00000
  augment  1410.95950  1410.95950  1410.95950     0.00000     0.00000     0.00000
  Kinetic 10486.94440 10483.59106 10487.48158     0.67014     0.01552    -0.42651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.66899   -47.18643   -40.88363     9.07223    -0.65315    -6.62790
  in kB     -26.75848   -33.51927   -29.04202     6.44454    -0.46397    -4.70818
  external pressure =      -29.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -11.02 kB
  Total+kin.    -8.356     -12.011     -12.682       6.914       1.732      -6.355


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.38929533 eV

  energy  without entropy=    -1440.32519898  energy(sigma->0) =    -1440.36792988
 
 d Force = 0.3461646E+00[ 0.212E+00, 0.480E+00]  d Energy = 0.3461666E+00-0.208E-05
 d Force =-0.4327462E+01[-0.639E+01,-0.227E+01]  d Ewald  =-0.4327920E+01 0.458E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.389295  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.990608 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5285: real time    0.6069
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4633.73       4574.53

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.6951: real time   16.0959


--------------------------------------- Iteration   4474(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0737
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7434: real time    3.7437
       DOS:  cpu time    0.0021: real time    0.0044
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8706: real time    3.9092

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3163863E+00  (-0.9160848E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5396165 magnetization 

  free energy =  -0.144070565304E+04  energy without entropy=  -0.144063931551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4474(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0801
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6532: real time    3.6536
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7984: real time    3.8290

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1319169E-01  (-0.1389684E-01)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5364185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.2408  2.2408  1.7852  1.7852  1.7086  1.5373  1.3898  1.3898  1.1021  1.1021
  1.0675  1.0675  0.8296  0.8296  0.6777  0.6777  0.7352  0.5667  0.5667  0.6573
  0.2440  0.3999  0.3999  0.3370  0.3370  0.4894  0.4894  0.4260  0.4260  0.4990
  0.3094  0.3094  0.4042  0.4042  0.4033  0.4033  0.3519  0.3726  0.3955

  free energy =  -0.144071884474E+04  energy without entropy=  -0.144065285791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4474(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0754
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4972: real time    3.4975
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6391: real time    3.6673

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6113300E-03  (-0.7396917E-03)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5374120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.2070  2.2070  1.7973  1.7973  1.8040  1.5026  1.2192  1.2192  0.9776  0.9776
  0.9706  0.8975  0.8975  0.7122  0.7122  0.6295  0.6295  0.4980  0.4980  0.3891
  0.3891  0.2525  0.2525  0.3575  0.3575  0.4358  0.4358  0.3542  0.3542  0.4081
  0.4081  0.3686  0.4309  0.4309  0.4038

  free energy =  -0.144071945607E+04  energy without entropy=  -0.144065345248E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4474(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0873
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3364: real time    2.3366
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4132: real time    2.4512

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4541980E-04  (-0.8193255E-04)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5374120 magnetization 

  free energy =  -0.144071950149E+04  energy without entropy=  -0.144065355458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5677: real time    0.5680
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17355.37718-17261.80949-16940.75298  -227.28454  -226.30366  -109.87481
  Hartree  2435.44810  2502.90691  2729.19971  -184.43109  -223.72194   -75.32680
  E(xc)   -3988.35062 -3985.86688 -3987.05660    -3.06066     2.10316     1.95146
  Local    2616.47728  2447.05431  1903.48123   423.65364   447.46379   177.04712
  n-local -2668.14277 -2668.14277 -2668.14277     0.00000     0.00000     0.00000
  augment  1410.87722  1410.87722  1410.87722     0.00000     0.00000     0.00000
  Kinetic 10485.09665 10482.30012 10486.35101     0.28079     0.01487     0.06635
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.60279   -48.31205   -41.67467     9.15815    -0.44378    -6.13669
  in kB     -28.13217   -34.31886   -29.60394     6.50556    -0.31525    -4.35925
  external pressure =      -30.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -11.93 kB
  Total+kin.    -9.785     -12.762     -13.246       6.867       1.963      -6.010


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.71950149 eV

  energy  without entropy=    -1440.65355458  energy(sigma->0) =    -1440.69751918
 
 d Force = 0.3302864E+00[ 0.195E+00, 0.465E+00]  d Energy = 0.3302062E+00 0.802E-04
 d Force =-0.4359963E+01[-0.644E+01,-0.228E+01]  d Ewald  =-0.4360383E+01 0.420E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0870: real time    0.1314


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.719501  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.320814 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5421: real time    0.6541
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4635.98       4579.03

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6949: real time   16.0474


--------------------------------------- Iteration   4475(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0865
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7178: real time    3.7181
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8482: real time    3.8941

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2972058E+00  (-0.7849391E-02)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5268542 magnetization 

  free energy =  -0.144101666191E+04  energy without entropy=  -0.144095033860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4475(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0719
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6391: real time    3.6395
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.8053

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1157177E-01  (-0.1227816E-01)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5256733 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.2531  2.2531  1.7934  1.7934  1.7905  1.4403  1.2348  1.2348  1.0077  1.0077
  1.0127  1.0127  0.9291  0.7946  0.7946  0.5234  0.5234  0.5518  0.5518  0.5851
  0.5851  0.3995  0.3995  0.4347  0.4347  0.2560  0.2560  0.3966  0.3966  0.3220
  0.3220  0.4483  0.4242  0.4242  0.3919  0.3919  0.3721

  free energy =  -0.144102823368E+04  energy without entropy=  -0.144096208071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4475(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0901
    SETDIJ:  cpu time    0.0246: real time    0.0252
     EDDAV:  cpu time    3.4379: real time    3.4382
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    3.5836: real time    3.6248

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5408455E-03  (-0.6964396E-03)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5246961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.2644  2.2644  1.7893  1.7893  1.7720  1.4013  1.2242  1.2242  1.1824  1.0115
  1.0115  1.0418  0.6582  0.6582  0.8640  0.8640  0.9258  0.5908  0.5908  0.5182
  0.5182  0.4476  0.4476  0.3774  0.3774  0.2396  0.2519  0.3530  0.3530  0.3993
  0.3993  0.4393  0.4393  0.4361  0.4361  0.3497  0.3626  0.3999

  free energy =  -0.144102877453E+04  energy without entropy=  -0.144096265996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4475(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0639: real time    0.0942
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.4065: real time    2.4067
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4979: real time    2.5287

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1592447E-04  (-0.8385281E-04)
 number of electron     895.9999936 magnetization 
 augmentation part      199.5246961 magnetization 

  free energy =  -0.144102879045E+04  energy without entropy=  -0.144096261586E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17352.26711-17260.63073-16940.58877  -225.38565  -228.78014  -104.49712
  Hartree  2440.37991  2504.82098  2727.18861  -182.28111  -227.21948   -73.72447
  E(xc)   -3987.83247 -3985.67584 -3986.74519    -3.23540     2.03291     1.80780
  Local    2607.39366  2443.45153  1904.93349   420.22387   453.74293   170.32509
  n-local -2667.68461 -2667.68461 -2667.68461     0.00000     0.00000     0.00000
  augment  1410.79915  1410.79915  1410.79915     0.00000     0.00000     0.00000
  Kinetic 10483.30809 10481.16603 10485.35887    -0.10056     0.05148     0.49221
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.53485   -49.38497   -42.36992     9.22115    -0.17231    -5.59649
  in kB     -29.50462   -35.08102   -30.09782     6.55032    -0.12240    -3.97551
  external pressure =      -31.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -12.81 kB
  Total+kin.   -11.235     -13.484     -13.717       6.814       2.215      -5.618


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.02879045 eV

  energy  without entropy=    -1440.96261586  energy(sigma->0) =    -1441.00673225
 
 d Force = 0.3096936E+00[ 0.174E+00, 0.446E+00]  d Energy = 0.3092890E+00 0.405E-03
 d Force =-0.4452538E+01[-0.656E+01,-0.235E+01]  d Ewald  =-0.4452962E+01 0.424E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1128


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0054

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.028790  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.630103 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5442: real time    0.6831
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4637.95       4580.16

    ORTHCH:  cpu time    0.2605: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6726: real time   16.1173


--------------------------------------- Iteration   4476(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0770
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8385: real time    3.8388
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9705: real time    4.0058

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2726414E+00  (-0.6237189E-02)
 number of electron     896.0000077 magnetization 
 augmentation part      199.5152382 magnetization 

  free energy =  -0.144130141592E+04  energy without entropy=  -0.144123573218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4476(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0874
    SETDIJ:  cpu time    0.0256: real time    0.0260
     EDDAV:  cpu time    3.6358: real time    3.6361
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7664: real time    3.8174

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1055347E-01  (-0.1118029E-01)
 number of electron     896.0000077 magnetization 
 augmentation part      199.5161338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8108
  2.1335  2.1335  1.9603  1.8005  1.5026  1.5026  1.4848  1.1970  1.1970  0.9144
  0.9144  1.0138  1.0138  0.6975  0.5799  0.5799  0.3608  0.3608  0.4462  0.4462
  0.2795  0.2795  0.3112  0.3112  0.4152  0.4152  0.4763  0.4763  0.5444  0.5234
  0.5234  0.4008  0.4008  0.3646  0.4146

  free energy =  -0.144131196938E+04  energy without entropy=  -0.144124617572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4476(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0855
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.5363: real time    3.5366
       DOS:  cpu time    0.0018: real time    0.0031
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6837: real time    3.7157

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4688881E-03  (-0.6583774E-03)
 number of electron     896.0000077 magnetization 
 augmentation part      199.5141103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8110
  2.1228  2.1228  2.0427  1.7684  1.5354  1.5354  1.5674  1.2069  1.2069  0.9284
  0.9284  1.0371  1.0371  0.7464  0.6274  0.6274  0.5781  0.4993  0.4993  0.3613
  0.3613  0.4056  0.4056  0.2719  0.2719  0.2963  0.2963  0.4720  0.4720  0.4873
  0.4873  0.4033  0.4033  0.3539  0.4155  0.4155

  free energy =  -0.144131243827E+04  energy without entropy=  -0.144124669745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4476(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0650
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3928: real time    2.3931
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4560: real time    2.4852

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2946949E-04  (-0.8071803E-04)
 number of electron     896.0000077 magnetization 
 augmentation part      199.5141103 magnetization 

  free energy =  -0.144131246774E+04  energy without entropy=  -0.144124674779E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.2000: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.05118-17259.17689-16941.64868  -223.41038  -231.29150   -98.93997
  Hartree  2446.38052  2507.45537  2724.01622  -179.76414  -230.87086   -72.21402
  E(xc)   -3987.31200 -3985.49326 -3986.45303    -3.37336     1.94481     1.67786
  Local    2596.29918  2438.99951  1909.00572   416.26989   460.26982   163.61142
  n-local -2667.31754 -2667.31754 -2667.31754     0.00000     0.00000     0.00000
  augment  1410.77913  1410.77913  1410.77913     0.00000     0.00000     0.00000
  Kinetic 10481.62458 10480.19666 10484.48900    -0.48107     0.10059     0.81442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.22879   -50.18850   -42.76066     9.24094     0.15285    -5.05029
  in kB     -30.70792   -35.65181   -30.37539     6.56438     0.10858    -3.58752
  external pressure =      -32.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -13.50 kB
  Total+kin.   -12.534     -14.024     -13.947       6.745       2.481      -5.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.31246774 eV

  energy  without entropy=    -1441.24674779  energy(sigma->0) =    -1441.29056109
 
 d Force = 0.2843917E+00[ 0.147E+00, 0.421E+00]  d Energy = 0.2836773E+00 0.714E-03
 d Force =-0.4609520E+01[-0.674E+01,-0.248E+01]  d Ewald  =-0.4609955E+01 0.435E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1177


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.312468  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.913780 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5332: real time    0.5963
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4639.92       4581.14

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.8308: real time   16.1446


--------------------------------------- Iteration   4477(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0923
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7144: real time    3.7147
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0621
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8433: real time    3.8994

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2441370E+00  (-0.6002973E-02)
 number of electron     896.0000123 magnetization 
 augmentation part      199.5102427 magnetization 

  free energy =  -0.144155657530E+04  energy without entropy=  -0.144149055906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4477(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0745
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6436: real time    3.6439
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7742: real time    3.8131

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9591475E-02  (-0.1036539E-01)
 number of electron     896.0000123 magnetization 
 augmentation part      199.5057726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.1845  2.1845  1.9250  1.9250  1.6711  1.6711  1.3023  1.3023  1.1585  1.1585
  0.9856  0.9856  0.9528  0.9528  0.8451  0.6142  0.6142  0.5506  0.5506  0.3589
  0.3589  0.3989  0.3989  0.5218  0.4580  0.4580  0.4764  0.4764  0.2712  0.3046
  0.3046  0.3163  0.3529  0.3529  0.3972  0.3972  0.4309  0.4309

  free energy =  -0.144156616678E+04  energy without entropy=  -0.144150041979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4477(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0650
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4124: real time    3.4127
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5425: real time    3.5724

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3905615E-03  (-0.5800885E-03)
 number of electron     896.0000123 magnetization 
 augmentation part      199.5051861 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  2.2286  2.2286  1.8841  1.8841  1.6983  1.6983  1.6433  1.2356  1.2356  1.0114
  1.0114  1.1259  0.9495  0.9495  0.8012  0.6441  0.6441  0.5325  0.5325  0.3605
  0.3605  0.3937  0.3937  0.4297  0.4297  0.3043  0.3043  0.2787  0.2730  0.4612
  0.4612  0.5379  0.5157  0.3641  0.3641  0.4107  0.4107  0.3893  0.4146

  free energy =  -0.144156655734E+04  energy without entropy=  -0.144150074246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4477(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0657
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3019: real time    2.3021
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3745: real time    2.3965

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1923380E-04  (-0.6685647E-04)
 number of electron     896.0000123 magnetization 
 augmentation part      199.5051861 magnetization 

  free energy =  -0.144156657657E+04  energy without entropy=  -0.144150077382E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0738: real time    0.0739
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.64091-17257.51669-16943.89059  -221.46650  -233.87376   -93.33537
  Hartree  2452.87199  2510.19298  2720.15782  -177.37383  -234.58948   -70.64916
  E(xc)   -3986.82149 -3985.33743 -3986.20789    -3.47563     1.83769     1.56259
  Local    2583.59033  2434.37542  1915.05566   412.40059   467.00208   156.89509
  n-local -2667.00666 -2667.00666 -2667.00666     0.00000     0.00000     0.00000
  augment  1410.74890  1410.74890  1410.74890     0.00000     0.00000     0.00000
  Kinetic 10480.06472 10479.32462 10483.74206    -0.86505     0.16535     1.03275
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.82460   -50.85033   -43.03219     9.21958     0.54187    -4.49410
  in kB     -31.84152   -36.12195   -30.56827     6.54921     0.38492    -3.19242
  external pressure =      -32.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -14.11 kB
  Total+kin.   -13.778     -14.474     -14.069       6.662       2.769      -4.788


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.56657657 eV

  energy  without entropy=    -1441.50077382  energy(sigma->0) =    -1441.54464232
 
 d Force = 0.2543025E+00[ 0.116E+00, 0.393E+00]  d Energy = 0.2541088E+00 0.194E-03
 d Force =-0.4828186E+01[-0.698E+01,-0.267E+01]  d Ewald  =-0.4828656E+01 0.469E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.566577  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.167889 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5431: real time    0.6351
    FEWALD:  cpu time    0.0085: real time    0.0093

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4640.34       4576.64

    ORTHCH:  cpu time    0.2610: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5069: real time   15.8917


--------------------------------------- Iteration   4478(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1916
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8088: real time    3.8091
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9365: real time    4.0912

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2106792E+00  (-0.6752100E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.4986653 magnetization 

  free energy =  -0.144177723654E+04  energy without entropy=  -0.144171023139E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4478(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0860
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6594: real time    3.6597
       DOS:  cpu time    0.0019: real time    0.0050
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7879: real time    3.8415

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9637084E-02  (-0.1039342E-01)
 number of electron     896.0000076 magnetization 
 augmentation part      199.4936058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8247
  2.1970  2.1970  2.0038  1.8239  1.8239  1.7707  1.2596  1.2596  1.1326  1.1326
  1.0394  1.0394  0.8105  0.7572  0.7572  0.5525  0.5525  0.4691  0.4691  0.3917
  0.3917  0.3230  0.3230  0.2426  0.5649  0.4810  0.4810  0.2890  0.3262  0.3262
  0.4065  0.4065  0.4642  0.4642  0.3927  0.3673

  free energy =  -0.144178687362E+04  energy without entropy=  -0.144171996161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4478(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0331: real time    0.0813
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4841: real time    3.4844
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time    3.6109: real time    3.6661

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4154190E-03  (-0.6170101E-03)
 number of electron     896.0000076 magnetization 
 augmentation part      199.4956346 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.1959  2.1959  2.0601  1.8361  1.8361  1.8137  1.3475  1.3475  1.1264  1.1264
  1.0312  1.0312  0.7806  0.7806  0.8187  0.6171  0.6171  0.4646  0.4646  0.5284
  0.5284  0.3214  0.3214  0.2399  0.3920  0.3920  0.5151  0.4783  0.4783  0.2801
  0.4025  0.4025  0.3360  0.3360  0.3392  0.4007  0.4134

  free energy =  -0.144178728904E+04  energy without entropy=  -0.144172038946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4478(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0911
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.3926: real time    2.3928
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4566: real time    2.5122

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.3803094E-04  (-0.8094852E-04)
 number of electron     896.0000076 magnetization 
 augmentation part      199.4956346 magnetization 

  free energy =  -0.144178732707E+04  energy without entropy=  -0.144172047688E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.1976: real time    0.1977
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.95807-17255.71128-16947.27712  -219.65239  -236.56366   -87.82420
  Hartree  2460.33259  2513.40542  2715.31779  -174.70157  -238.74241   -69.28697
  E(xc)   -3986.37336 -3985.21277 -3986.02821    -3.53218     1.70451     1.46582
  Local    2568.62236  2429.18246  1923.22440   408.28397   474.31292   150.61065
  n-local -2666.74484 -2666.74484 -2666.74484     0.00000     0.00000     0.00000
  augment  1410.66951  1410.66951  1410.66951     0.00000     0.00000     0.00000
  Kinetic 10478.68234 10478.52510 10483.18052    -1.26667     0.25592     1.17207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.40094   -51.51789   -43.28943     9.13115     0.96728    -3.86263
  in kB     -32.96129   -36.59616   -30.75100     6.48639     0.68712    -2.74385
  external pressure =      -33.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =    -14.71 kB
  Total+kin.   -15.021     -14.941     -14.160       6.549       3.061      -4.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.78732707 eV

  energy  without entropy=    -1441.72047688  energy(sigma->0) =    -1441.76504367
 
 d Force = 0.2206806E+00[ 0.824E-01, 0.359E+00]  d Energy = 0.2207505E+00-0.699E-04
 d Force =-0.5101034E+01[-0.728E+01,-0.292E+01]  d Ewald  =-0.5101559E+01 0.525E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1233


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.787327  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.388640 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5382: real time    0.6611
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4640.77       4576.78

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.7622: real time   16.3089


--------------------------------------- Iteration   4479(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0721
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8148: real time    3.8201
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9433: real time    3.9815

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1728958E+00  (-0.7981899E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4897157 magnetization 

  free energy =  -0.144196018485E+04  energy without entropy=  -0.144189098706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4479(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0755
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6786: real time    3.6789
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8158: real time    3.8488

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1099319E-01  (-0.1166695E-01)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4851837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8318
  2.1993  2.1993  2.1964  1.8724  1.8724  1.7541  1.4456  1.4456  1.2209  1.2209
  1.0275  1.0275  0.8342  0.8342  0.8199  0.7327  0.7327  0.4949  0.4949  0.5160
  0.5160  0.3854  0.3854  0.3015  0.3015  0.2389  0.5208  0.4674  0.4674  0.4901
  0.4901  0.4097  0.4097  0.3006  0.3591  0.3591  0.3394  0.3394  0.4172

  free energy =  -0.144197117804E+04  energy without entropy=  -0.144190174670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4479(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0569: real time    0.0820
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4436: real time    3.4439
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5934: real time    3.6191

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4967842E-03  (-0.6358725E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4860644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.1918  2.1330  2.1330  1.6771  1.6771  1.4192  1.3626  1.3626  1.2005  1.2005
  1.0191  0.8667  0.8667  0.7579  0.7579  0.5155  0.5155  0.5624  0.5624  0.4155
  0.4155  0.2364  0.3861  0.3861  0.2993  0.2993  0.4691  0.4374  0.4374  0.3929
  0.3929  0.2978  0.3723  0.3474  0.3474

  free energy =  -0.144197167483E+04  energy without entropy=  -0.144190226601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4479(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0670
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.2767: real time    2.2770
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3489: real time    2.3715

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4204249E-04  (-0.6853611E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.4860644 magnetization 

  free energy =  -0.144197171687E+04  energy without entropy=  -0.144190241191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5517: real time    0.5538
    STRESS:  cpu time    0.2005: real time    0.2006
    FORCOR:  cpu time    0.0637: real time    0.0646
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.93609-17253.80891-16951.77906  -218.05376  -239.39906   -82.55206
  Hartree  2468.50071  2517.17206  2709.23034  -171.62729  -243.14737   -68.10179
  E(xc)   -3985.97847 -3985.11846 -3985.91347    -3.55340     1.54960     1.38184
  Local    2551.67285  2423.45371  1933.86053   403.84378   482.06538   144.83536
  n-local -2666.56485 -2666.56485 -2666.56485     0.00000     0.00000     0.00000
  augment  1410.55149  1410.55149  1410.55149     0.00000     0.00000     0.00000
  Kinetic 10477.52056 10477.76625 10482.79806    -1.66827     0.36362     1.26642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.86528   -52.18018   -43.44845     8.94107     1.43216    -3.17023
  in kB     -34.00150   -37.06662   -30.86396     6.35136     1.01735    -2.25200
  external pressure =      -33.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -15.26 kB
  Total+kin.   -16.192     -15.417     -14.162       6.382       3.360      -3.772


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.97171687 eV

  energy  without entropy=    -1441.90241191  energy(sigma->0) =    -1441.94861521
 
 d Force = 0.1846918E+00[ 0.461E-01, 0.323E+00]  d Energy = 0.1843898E+00 0.302E-03
 d Force =-0.5421760E+01[-0.762E+01,-0.322E+01]  d Ewald  =-0.5422335E+01 0.576E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1866


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.971717  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.573029 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5415: real time    0.8099
    FEWALD:  cpu time    0.0084: real time    0.0100

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4641.47       4574.25

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6569: real time   16.2547


--------------------------------------- Iteration   4480(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0740
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.8085: real time    3.8089
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9371: real time    3.9715

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1333534E+00  (-0.8092513E-02)
 number of electron     896.0000102 magnetization 
 augmentation part      199.4805370 magnetization 

  free energy =  -0.144210502818E+04  energy without entropy=  -0.144203184742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4480(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0886
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6361: real time    3.6364
       DOS:  cpu time    0.0024: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7755: real time    3.8199

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1157008E-01  (-0.1227207E-01)
 number of electron     896.0000102 magnetization 
 augmentation part      199.4799665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8178
  2.1779  2.1040  2.1040  1.8403  1.4748  1.4748  1.4785  1.3119  1.3119  1.1420
  1.1420  0.9527  0.9527  0.7162  0.7162  0.6674  0.6674  0.5554  0.5554  0.4466
  0.4466  0.2958  0.2958  0.2485  0.2672  0.3885  0.3885  0.4938  0.4938  0.4275
  0.4275  0.3700  0.3700  0.3736  0.3736  0.4161  0.3913

  free energy =  -0.144211659826E+04  energy without entropy=  -0.144204383010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4480(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0739
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4890: real time    3.4893
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6191: real time    3.6572

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5353735E-03  (-0.7171847E-03)
 number of electron     896.0000102 magnetization 
 augmentation part      199.4805545 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.1162  2.1162  2.0750  1.8683  1.5131  1.5131  1.4950  1.2783  1.2783  1.0640
  1.0640  1.0643  1.0643  0.7683  0.7683  0.7007  0.7007  0.4207  0.4207  0.5304
  0.5304  0.5348  0.5348  0.2286  0.3173  0.3173  0.4234  0.4234  0.2740  0.4477
  0.4477  0.4065  0.4065  0.3351  0.3711  0.3711  0.3711  0.3989

  free energy =  -0.144211713363E+04  energy without entropy=  -0.144204420937E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4480(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3787: real time    2.3789
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4503: real time    2.4739

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.6344164E-04  (-0.8295412E-04)
 number of electron     896.0000102 magnetization 
 augmentation part      199.4805545 magnetization 

  free energy =  -0.144211719708E+04  energy without entropy=  -0.144204432942E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5542: real time    0.5544
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17318.52612-17251.84448-16957.37443  -216.74202  -242.41883   -77.66686
  Hartree  2477.26492  2521.29454  2702.60326  -168.76959  -247.67719   -67.14718
  E(xc)   -3985.62325 -3985.03679 -3985.84954    -3.53860     1.37994     1.30581
  Local    2532.94165  2417.51443  1946.27402   399.83740   490.18195   139.70199
  n-local -2666.47272 -2666.47272 -2666.47272     0.00000     0.00000     0.00000
  augment  1410.46745  1410.46745  1410.46745     0.00000     0.00000     0.00000
  Kinetic 10476.63851 10477.07504 10482.61393    -2.05826     0.48718     1.35395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.94105   -52.63401   -43.36951     8.72893     1.95306    -2.45229
  in kB     -34.76567   -37.38900   -30.80788     6.20067     1.38737    -1.74200
  external pressure =      -34.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -15.61 kB
  Total+kin.   -17.093     -15.758     -13.978       6.219       3.681      -3.218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.11719708 eV

  energy  without entropy=    -1442.04432942  energy(sigma->0) =    -1442.09290786
 
 d Force = 0.1457127E+00[ 0.624E-02, 0.285E+00]  d Energy = 0.1454802E+00 0.233E-03
 d Force =-0.5778156E+01[-0.799E+01,-0.356E+01]  d Ewald  =-0.5778789E+01 0.633E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.2331


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.117197  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.718510 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5360: real time    0.7659
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4641.47       4572.00

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.7391: real time   16.3303


--------------------------------------- Iteration   4481(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0735
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7485: real time    3.7488
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8779: real time    3.9126

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.9413275E-01  (-0.5788676E-02)
 number of electron     896.0000165 magnetization 
 augmentation part      199.4810397 magnetization 

  free energy =  -0.144221126638E+04  energy without entropy=  -0.144213487023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4481(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time 4331.8708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5988: real time    3.5992
       DOS:  cpu time    0.0020: real time    0.5577
    CHARGE:  cpu time    0.0568: real time    1.1193
    MIXING:  cpu time    0.0081: real time    1.3650
    --------------------------------------------
      LOOP:  cpu time    3.7406: real time 4339.2037

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9533269E-02  (-0.1016321E-01)
 number of electron     896.0000165 magnetization 
 augmentation part      199.4763256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.3377  2.1366  1.8266  1.6195  1.6195  1.2876  1.2876  1.3407  1.3407  1.1083
  1.1083  0.8488  0.8488  0.7113  0.7113  0.6248  0.6248  0.4766  0.4766  0.5733
  0.4109  0.4109  0.3195  0.3195  0.2778  0.2778  0.4462  0.4462  0.2952  0.4597
  0.4057  0.4057  0.4368  0.3216  0.3647

  free energy =  -0.144222079965E+04  energy without entropy=  -0.144214437809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4481(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    3.6821
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4466: real time    3.4469
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5764: real time    6.5583

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4527223E-03  (-0.5484507E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.4769953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8096
  2.3283  2.0970  1.8312  1.6924  1.6924  1.4010  1.4010  1.2752  1.2752  1.2352
  1.0144  0.8351  0.8351  0.7335  0.7335  0.6389  0.6389  0.4173  0.4173  0.4758
  0.4758  0.5258  0.5258  0.3256  0.3256  0.2689  0.2689  0.4244  0.4244  0.3084
  0.3084  0.3517  0.3951  0.3951  0.4267  0.4267

  free energy =  -0.144222125238E+04  energy without entropy=  -0.144214471369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4481(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.3758
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2397: real time    2.2399
       DOS:  cpu time    0.0019: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3541: real time    2.6434

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4002116E-04  (-0.5899512E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.4769953 magnetization 

  free energy =  -0.144222129240E+04  energy without entropy=  -0.144214474938E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17307.70127-17249.84007-16964.04863  -215.77677  -245.66366   -73.31524
  Hartree  2486.74436  2525.97798  2694.80441  -165.95277  -252.46440   -66.53352
  E(xc)   -3985.32579 -3984.98036 -3985.85140    -3.48900     1.19220     1.23968
  Local    2512.16485  2411.08263  1960.99485   396.10630   498.81464   135.45989
  n-local -2666.49503 -2666.49503 -2666.49503     0.00000     0.00000     0.00000
  augment  1410.36589  1410.36589  1410.36589     0.00000     0.00000     0.00000
  Kinetic 10476.05952 10476.43450 10482.64544    -2.43705     0.62822     1.44961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.81895   -53.08593   -43.21596     8.45071     2.50701    -1.69958
  in kB     -35.38930   -37.71003   -30.69881     6.00303     1.78087    -1.20731
  external pressure =      -34.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -15.90 kB
  Total+kin.   -17.855     -16.111     -13.726       6.028       4.010      -2.637


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.22129240 eV

  energy  without entropy=    -1442.14474938  energy(sigma->0) =    -1442.19577806
 
 d Force = 0.1041856E+00[-0.356E-01, 0.244E+00]  d Energy = 0.1040953E+00 0.902E-04
 d Force =-0.6153990E+01[-0.839E+01,-0.392E+01]  d Ewald  =-0.6154674E+01 0.683E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.0951


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.221292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.822605 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5254: real time    0.5611
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4640.34       4569.61

    ORTHCH:  cpu time    0.2521: real time    0.2521
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4785: real time 4789.5141


--------------------------------------- Iteration   4482(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0635
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7030: real time    3.7035
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8379: real time    3.8590

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5047958E-01  (-0.6399981E-02)
 number of electron     896.0000228 magnetization 
 augmentation part      199.4762923 magnetization 

  free energy =  -0.144227173196E+04  energy without entropy=  -0.144219237615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4482(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0645
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5920: real time    3.5925
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7259: real time    3.7552

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9726827E-02  (-0.1031412E-01)
 number of electron     896.0000227 magnetization 
 augmentation part      199.4729534 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8099
  2.3146  2.1255  1.7518  1.7518  1.6248  1.6248  1.3566  1.3566  1.3739  1.1353
  1.1353  0.8815  0.8815  0.7247  0.7247  0.6447  0.6447  0.6900  0.6900  0.4800
  0.4800  0.4043  0.4043  0.3186  0.3186  0.4937  0.4937  0.4395  0.4395  0.2572
  0.3387  0.3387  0.2984  0.2984  0.3341  0.4324  0.3872  0.3872

  free energy =  -0.144228145878E+04  energy without entropy=  -0.144220227482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4482(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0663
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.3361: real time    3.3365
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0628: real time    0.0629
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4710: real time    3.5025

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4343126E-03  (-0.5433263E-03)
 number of electron     896.0000227 magnetization 
 augmentation part      199.4739673 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.3616  2.1119  1.6888  1.6888  1.6612  1.6612  1.4700  1.3076  1.3076  1.2770
  1.1209  0.8687  0.8687  0.8216  0.8216  0.7151  0.7151  0.6094  0.6094  0.4606
  0.4606  0.3437  0.3437  0.4285  0.4285  0.2509  0.2951  0.2951  0.4744  0.4744
  0.4932  0.3171  0.3171  0.4061  0.4061  0.3372  0.4429  0.3796  0.3997

  free energy =  -0.144228189310E+04  energy without entropy=  -0.144220261309E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4482(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0848
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    2.1904: real time    2.1908
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2640: real time    2.3002

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3872544E-04  (-0.5565627E-04)
 number of electron     896.0000227 magnetization 
 augmentation part      199.4739673 magnetization 

  free energy =  -0.144228193182E+04  energy without entropy=  -0.144220270966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1961: real time    0.1962
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.45594-17247.80522-16971.79397  -215.20350  -249.17696   -69.63922
  Hartree  2496.86525  2531.03577  2686.13224  -163.09643  -257.38843   -66.29394
  E(xc)   -3985.09223 -3984.94888 -3985.91768    -3.41007     0.98717     1.17892
  Local    2489.38784  2404.38111  1977.72253   392.59881   507.85825   132.23651
  n-local -2666.61682 -2666.61682 -2666.61682     0.00000     0.00000     0.00000
  augment  1410.25048  1410.25048  1410.25048     0.00000     0.00000     0.00000
  Kinetic 10475.76541 10475.84850 10482.88518    -2.79516     0.80267     1.56399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.52749   -53.48654   -42.96952     8.09365     3.08271    -0.95374
  in kB     -35.89261   -37.99460   -30.52375     5.74939     2.18983    -0.67750
  external pressure =      -34.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =    -16.11 kB
  Total+kin.   -18.497     -16.443     -13.396       5.800       4.343      -2.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.28193182 eV

  energy  without entropy=    -1442.20270966  energy(sigma->0) =    -1442.25552443
 
 d Force = 0.6080069E-01[-0.795E-01, 0.201E+00]  d Energy = 0.6063942E-01 0.161E-03
 d Force =-0.6533993E+01[-0.878E+01,-0.429E+01]  d Ewald  =-0.6534706E+01 0.713E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1036


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.281932  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.883244 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5328: real time    0.5905
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4639.64       4569.89

    ORTHCH:  cpu time    0.2515: real time    0.2516
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.2336: real time   15.5000


--------------------------------------- Iteration   4483(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0630
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.7368: real time    3.7372
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0596: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8695: real time    3.8901

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4964312E-02  (-0.7441279E-02)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4740032 magnetization 

  free energy =  -0.144228685741E+04  energy without entropy=  -0.144220661262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4483(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0645
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.5821: real time    3.5825
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0068: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7147: real time    3.7442

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1019996E-01  (-0.1076091E-01)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4731238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2311  1.9645  1.8943  1.8943  1.5721  1.5721  1.3102  1.3102  1.1277  1.1277
  0.9949  0.9949  0.9433  0.7136  0.7136  0.5184  0.5184  0.2043  0.3998  0.3998
  0.5717  0.4735  0.4735  0.4893  0.4893  0.4105  0.4105  0.3342  0.3342  0.3733
  0.3733  0.2947  0.3232  0.3232  0.3839  0.3839

  free energy =  -0.144229705737E+04  energy without entropy=  -0.144221695137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4483(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0777
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.3809: real time    3.3814
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0069: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5231: real time    3.5550

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4553316E-03  (-0.5836192E-03)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4727770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.2308  1.9666  1.9120  1.9120  1.5793  1.5793  1.3156  1.3156  1.1259  1.1259
  1.0153  1.0153  0.9172  0.7149  0.7149  0.6780  0.6780  0.4739  0.4739  0.2109
  0.3808  0.3808  0.5679  0.4251  0.4251  0.5131  0.3272  0.3272  0.3080  0.3080
  0.3359  0.3359  0.3793  0.3793  0.4373  0.4373  0.3958

  free energy =  -0.144229751270E+04  energy without entropy=  -0.144221717322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4483(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0804
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    2.2600: real time    2.2603
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3243: real time    2.3682

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3280990E-04  (-0.6302990E-04)
 number of electron     896.0000212 magnetization 
 augmentation part      199.4727770 magnetization 

  free energy =  -0.144229754551E+04  energy without entropy=  -0.144221740109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17281.80925-17245.73667-16980.60899  -215.05250  -253.00592   -66.77214
  Hartree  2507.83452  2536.36476  2676.76632  -160.33572  -262.57866   -66.49493
  E(xc)   -3984.91726 -3984.93951 -3986.04266    -3.30694     0.77534     1.12269
  Local    2464.58059  2397.57169  1996.32760   389.47475   517.52302   130.21990
  n-local -2666.84652 -2666.84652 -2666.84652     0.00000     0.00000     0.00000
  augment  1410.13728  1410.13728  1410.13728     0.00000     0.00000     0.00000
  Kinetic 10475.73626 10475.35249 10483.30819    -3.11012     0.98632     1.69454
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.91586   -53.72795   -42.59025     7.66946     3.70011    -0.22994
  in kB     -36.16850   -38.16609   -30.25434     5.44806     2.62840    -0.16334
  external pressure =      -34.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -16.18 kB
  Total+kin.   -18.909     -16.674     -12.963       5.541       4.698      -1.495


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.29754551 eV

  energy  without entropy=    -1442.21740109  energy(sigma->0) =    -1442.27083070
 
 d Force = 0.1600407E-01[-0.125E+00, 0.157E+00]  d Energy = 0.1561369E-01 0.390E-03
 d Force =-0.6899890E+01[-0.915E+01,-0.465E+01]  d Ewald  =-0.6900610E+01 0.720E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.297546  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.898858 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5341: real time    0.5691
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4639.78       4569.05

    ORTHCH:  cpu time    0.2514: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3896: real time   15.6075


--------------------------------------- Iteration   4484(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0913
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7366: real time    3.7371
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0608
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8659: real time    3.9201

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3959931E-01  (-0.6388295E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4773335 magnetization 

  free energy =  -0.144225791340E+04  energy without entropy=  -0.144217892708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4484(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0690
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5759: real time    3.5765
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7095: real time    3.7428

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9350316E-02  (-0.9898842E-02)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4756174 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2506  1.9687  1.9687  1.9248  1.5937  1.5937  1.5645  1.1677  1.1677  1.1170
  1.0213  1.0213  0.8829  0.8829  0.9173  0.6798  0.6798  0.1794  0.4711  0.4711
  0.5759  0.5759  0.3916  0.3916  0.5384  0.3920  0.3920  0.4346  0.4346  0.2699
  0.3720  0.3720  0.3258  0.3258  0.4350  0.3822  0.3822  0.3272  0.3461

  free energy =  -0.144226726371E+04  energy without entropy=  -0.144218835761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4484(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0651
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3795: real time    3.3800
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0629: real time    0.0632
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5215: real time    3.5440

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4185468E-03  (-0.5123389E-03)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4756097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.1847  2.1076  1.8214  1.8214  1.5746  1.3341  1.3341  1.1408  1.1408  0.8903
  0.8903  0.8137  0.8137  0.7161  0.7161  0.6761  0.1439  0.4418  0.4418  0.5479
  0.5479  0.3851  0.3851  0.4568  0.4568  0.3546  0.3546  0.2826  0.4741  0.3298
  0.3298  0.3703  0.3703  0.4111  0.4111

  free energy =  -0.144226768226E+04  energy without entropy=  -0.144218876557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4484(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0679
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1924: real time    2.1928
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2626: real time    2.2882

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4049002E-04  (-0.5316639E-04)
 number of electron     896.0000145 magnetization 
 augmentation part      199.4756097 magnetization 

  free energy =  -0.144226772275E+04  energy without entropy=  -0.144218871012E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17266.80199-17243.62269-16990.49512  -215.34095  -257.20140   -64.83638
  Hartree  2519.41284  2542.20206  2666.52062  -157.88073  -267.95071   -67.19896
  E(xc)   -3984.79793 -3984.95072 -3986.22354    -3.18450     0.56193     1.07039
  Local    2437.96297  2390.31374  2016.96914   386.99373   527.76653   129.54046
  n-local -2667.17626 -2667.17626 -2667.17626     0.00000     0.00000     0.00000
  augment  1410.03230  1410.03230  1410.03230     0.00000     0.00000     0.00000
  Kinetic 10475.96964 10474.99854 10483.93323    -3.37972     1.17135     1.83429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -51.02992   -53.83450   -42.07111     7.20783     4.34769     0.40980
  in kB     -36.24952   -38.24178   -29.88556     5.12014     3.08842     0.29111
  external pressure =      -34.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -16.12 kB
  Total+kin.   -19.121     -16.823     -12.422       5.271       5.070      -0.990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.26772275 eV

  energy  without entropy=    -1442.18871012  energy(sigma->0) =    -1442.24138521
 
 d Force =-0.2921610E-01[-0.170E+00, 0.112E+00]  d Energy =-0.2982276E-01 0.607E-03
 d Force =-0.7234346E+01[-0.949E+01,-0.498E+01]  d Ewald  =-0.7235086E+01 0.740E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.0950


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.267723  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.869035 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5225: real time    0.5578
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4640.77       4572.56

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.2962: real time   15.5244


--------------------------------------- Iteration   4485(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0646
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7129: real time    3.7134
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0619
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8459: real time    3.8725

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8411901E-01  (-0.6435998E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.4827314 magnetization 

  free energy =  -0.144218356325E+04  energy without entropy=  -0.144210735794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4485(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0860
    SETDIJ:  cpu time    0.0245: real time    0.0248
     EDDAV:  cpu time    3.6086: real time    3.6092
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7410: real time    3.7896

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8876213E-02  (-0.9437796E-02)
 number of electron     896.0000115 magnetization 
 augmentation part      199.4793125 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2256  2.0850  1.8463  1.8463  1.5209  1.3996  1.3996  1.2357  1.2357  0.8110
  0.8110  0.9277  0.9277  0.8003  0.8003  0.7113  0.4841  0.4841  0.1745  0.3850
  0.3850  0.5867  0.5099  0.5099  0.5417  0.3949  0.3949  0.2960  0.2960  0.3263
  0.3263  0.3516  0.3682  0.3682  0.4446  0.4446  0.4531

  free energy =  -0.144219243946E+04  energy without entropy=  -0.144211614472E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4485(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3903: real time    3.3908
       DOS:  cpu time    0.0024: real time    0.0029
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5304: real time    3.5543

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3762863E-03  (-0.4877098E-03)
 number of electron     896.0000115 magnetization 
 augmentation part      199.4800556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2216  2.0879  1.8208  1.8208  1.5731  1.4314  1.4314  1.2740  1.2740  0.8547
  0.8547  0.9349  0.9349  0.8365  0.8365  0.4983  0.4983  0.6737  0.1728  0.5792
  0.5792  0.4870  0.4870  0.3981  0.3981  0.3888  0.3888  0.2900  0.2900  0.3257
  0.3257  0.3954  0.3954  0.3402  0.4099  0.4099  0.4652  0.4652

  free energy =  -0.144219281575E+04  energy without entropy=  -0.144211671584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4485(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0650
    SETDIJ:  cpu time    0.0246: real time    0.0249
     EDDAV:  cpu time    2.2567: real time    2.2573
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3199: real time    2.3489

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3425237E-04  (-0.5054260E-04)
 number of electron     896.0000115 magnetization 
 augmentation part      199.4800556 magnetization 

  free energy =  -0.144219285000E+04  energy without entropy=  -0.144211679732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0354: real time    0.0354
    FORNL :  cpu time    0.5549: real time    0.5553
    STRESS:  cpu time    0.2055: real time    0.2055
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.49830-17241.44438-17001.45387  -216.07188  -261.82103   -63.94175
  Hartree  2531.71462  2548.35639  2655.61509  -155.53465  -273.59605   -68.34526
  E(xc)   -3984.73920 -3984.98373 -3986.45610    -3.04652     0.34747     1.02451
  Local    2409.52890  2382.83901  2039.45755   384.92707   538.70670   130.28711
  n-local -2667.57484 -2667.57484 -2667.57484     0.00000     0.00000     0.00000
  augment  1409.93786  1409.93786  1409.93786     0.00000     0.00000     0.00000
  Kinetic 10476.42549 10474.80208 10484.71731    -3.58776     1.34615     1.95502
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.83694   -53.69909   -41.38848     6.68626     4.98325     0.97963
  in kB     -36.11244   -38.14559   -29.40065     4.74964     3.53989     0.69589
  external pressure =      -34.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -15.89 kB
  Total+kin.   -19.109     -16.811     -11.760       4.973       5.433      -0.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.19285000 eV

  energy  without entropy=    -1442.11679732  energy(sigma->0) =    -1442.16749911
 
 d Force =-0.7412342E-01[-0.215E+00, 0.667E-01]  d Energy =-0.7487275E-01 0.749E-03
 d Force =-0.7522312E+01[-0.978E+01,-0.526E+01]  d Ewald  =-0.7523048E+01 0.736E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.192850  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.794163 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5384: real time    1.6208
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36843.33 KBytes
  max/ min on nodes  :       4640.62       4569.89

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   16.3817: real time 1604.6365


--------------------------------------- Iteration   4486(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0627
    SETDIJ:  cpu time    0.0238: real time    0.0240
     EDDAV:  cpu time    3.7776: real time    3.7780
       DOS:  cpu time    0.0020: real time    0.0058
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    3.9453

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1271202E+00  (-0.5709486E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.4881676 magnetization 

  free energy =  -0.144206569555E+04  energy without entropy=  -0.144199323689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4486(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0816
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6377: real time    3.6382
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0647: real time    0.0648
    MIXING:  cpu time    0.0075: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8123

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8925881E-02  (-0.9492523E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.4858612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.1865  2.0420  1.7972  1.7972  1.3405  1.3405  1.1390  1.1390  1.1283  0.8895
  0.8895  0.8765  0.8765  0.6689  0.6689  0.1323  0.5176  0.5176  0.5707  0.5707
  0.5876  0.3904  0.3904  0.4147  0.4147  0.5420  0.2883  0.2883  0.4906  0.3158
  0.3158  0.4183  0.3798  0.3798  0.3842

  free energy =  -0.144207462143E+04  energy without entropy=  -0.144200224841E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4486(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0666
    SETDIJ:  cpu time    0.0257: real time    0.0263
     EDDAV:  cpu time    3.4069: real time    3.4072
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5339: real time    3.5689

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3794865E-03  (-0.4984521E-03)
 number of electron     896.0000116 magnetization 
 augmentation part      199.4860461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1848  2.0285  1.8050  1.8050  1.3224  1.3224  1.1770  1.1770  1.1076  0.8922
  0.8922  0.8708  0.8708  0.7024  0.7024  0.5303  0.5303  0.1764  0.5668  0.5668
  0.5926  0.2831  0.2831  0.5428  0.4718  0.4718  0.3929  0.3929  0.4171  0.4171
  0.4873  0.3296  0.3296  0.3329  0.3562  0.3866

  free energy =  -0.144207500092E+04  energy without entropy=  -0.144200253653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4486(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0594
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1815: real time    2.1818
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2429: real time    2.2682

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2023226E-04  (-0.5042677E-04)
 number of electron     896.0000116 magnetization 
 augmentation part      199.4860461 magnetization 

  free energy =  -0.144207502115E+04  energy without entropy=  -0.144200246235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5568: real time    0.5572
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.98338-17239.17904-17013.48447  -217.23340  -266.92829   -64.18498
  Hartree  2544.43094  2554.59490  2643.97408  -153.31394  -279.32895   -70.16769
  E(xc)   -3984.73493 -3985.04082 -3986.73397    -2.89980     0.13966     0.98896
  Local    2379.61575  2375.27148  2063.82116   383.28751   550.19970   132.78276
  n-local -2668.06946 -2668.06946 -2668.06946     0.00000     0.00000     0.00000
  augment  1409.86639  1409.86639  1409.86639     0.00000     0.00000     0.00000
  Kinetic 10477.09005 10474.81354 10485.63220    -3.72744     1.49910     2.02845
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -50.41611   -53.37448   -40.62555     6.11294     5.58122     1.44751
  in kB     -35.81350   -37.91500   -28.85869     4.34238     3.96467     1.02825
  external pressure =      -34.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =    -15.55 kB
  Total+kin.   -18.927     -16.675     -11.037       4.650       5.772      -0.147


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.07502115 eV

  energy  without entropy=    -1442.00246235  energy(sigma->0) =    -1442.05083489
 
 d Force =-0.1176137E+00[-0.258E+00, 0.229E-01]  d Energy =-0.1178288E+00 0.215E-03
 d Force =-0.7749093E+01[-0.100E+02,-0.549E+01]  d Ewald  =-0.7749794E+01 0.701E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.075021  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.676334 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5264: real time    0.5777
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4639.92       4570.17

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3872: real time   15.6626


--------------------------------------- Iteration   4487(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0671
    SETDIJ:  cpu time    0.0255: real time    0.0295
     EDDAV:  cpu time    3.7652: real time    3.7656
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8916: real time    3.9265

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1678366E+00  (-0.6425291E-02)
 number of electron     896.0000067 magnetization 
 augmentation part      199.4965865 magnetization 

  free energy =  -0.144190716436E+04  energy without entropy=  -0.144183754579E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4487(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0636
    SETDIJ:  cpu time    0.0296: real time    0.0298
     EDDAV:  cpu time    3.6413: real time    3.6416
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.8036

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9698530E-02  (-0.1040000E-01)
 number of electron     896.0000067 magnetization 
 augmentation part      199.4950108 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.1812  2.0797  1.8066  1.8066  1.3473  1.3473  1.2342  1.2342  1.0993  1.0993
  1.0964  0.8777  0.8777  0.7653  0.7653  0.6592  0.6592  0.1779  0.5072  0.5072
  0.5970  0.5970  0.4285  0.4285  0.3906  0.3906  0.5041  0.5041  0.4847  0.3118
  0.3118  0.2909  0.4288  0.4288  0.3733  0.3733  0.3366  0.3630

  free energy =  -0.144191686289E+04  energy without entropy=  -0.144184711399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4487(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0594
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4553: real time    3.4556
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5913: real time    3.6101

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4235967E-03  (-0.5594115E-03)
 number of electron     896.0000067 magnetization 
 augmentation part      199.4952929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.1626  2.0575  1.7882  1.7882  1.6089  1.2655  1.2655  1.2619  1.2619  1.0781
  1.0781  0.9152  0.9152  0.7605  0.7605  0.7599  0.7599  0.5985  0.5985  0.5123
  0.5123  0.4286  0.4286  0.4380  0.4380  0.3614  0.3614  0.5188  0.5188  0.2304
  0.4855  0.3153  0.3153  0.2864  0.3811  0.3811  0.3348  0.3857  0.3857

  free energy =  -0.144191728649E+04  energy without entropy=  -0.144184778038E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4487(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0617
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3637: real time    2.3640
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4276: real time    2.4534

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.6560767E-05  (-0.7162649E-04)
 number of electron     896.0000067 magnetization 
 augmentation part      199.4952929 magnetization 

  free energy =  -0.144191727993E+04  energy without entropy=  -0.144184751456E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5691: real time    0.5696
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.36060-17236.80527-17026.58040  -218.79949  -272.59074   -65.64756
  Hartree  2557.18571  2561.39134  2631.48086  -151.35040  -285.11035   -72.66141
  E(xc)   -3984.78888 -3985.13191 -3987.06728    -2.74529    -0.05827     0.96340
  Local    2348.62429  2366.98144  2090.09144   382.23101   562.26715   137.10452
  n-local -2668.62416 -2668.62416 -2668.62416     0.00000     0.00000     0.00000
  augment  1409.78179  1409.78179  1409.78179     0.00000     0.00000     0.00000
  Kinetic 10477.91899 10475.03053 10486.68301    -3.80934     1.64669     2.04032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.89433   -53.00772   -39.86621     5.52650     6.15449     1.79926
  in kB     -35.44285   -37.65447   -28.31929     3.92579     4.37189     1.27812
  external pressure =      -33.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -15.17 kB
  Total+kin.   -18.664     -16.520     -10.314       4.329       6.099       0.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.91727993 eV

  energy  without entropy=    -1441.84751456  energy(sigma->0) =    -1441.89402481
 
 d Force =-0.1578939E+00[-0.297E+00,-0.184E-01]  d Energy =-0.1577412E+00-0.153E-03
 d Force =-0.7900154E+01[-0.102E+02,-0.565E+01]  d Ewald  =-0.7900811E+01 0.657E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.917280  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.518593 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5155: real time    0.5681
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36840.66 KBytes
  max/ min on nodes  :       4632.33       4572.00

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6261: real time   15.8462


--------------------------------------- Iteration   4488(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0629
    SETDIJ:  cpu time    0.0252: real time    0.0269
     EDDAV:  cpu time    3.7968: real time    3.7972
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9232: real time    3.9529

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2035609E+00  (-0.5718750E-02)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5055281 magnetization 

  free energy =  -0.144171372559E+04  energy without entropy=  -0.144164546971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4488(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0744
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6563: real time    3.6567
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7943: real time    3.8255

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9744073E-02  (-0.1042215E-01)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5009075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.0551  2.0551  1.9221  1.6301  1.6301  1.4404  1.2173  1.2173  1.1092  1.1092
  1.0780  1.0780  0.7851  0.7851  0.6205  0.6205  0.5461  0.5461  0.5870  0.5616
  0.2226  0.4591  0.4591  0.4037  0.4037  0.4275  0.4275  0.3117  0.3117  0.2932
  0.4202  0.4202  0.3602  0.3602  0.4110  0.4076

  free energy =  -0.144172346966E+04  energy without entropy=  -0.144165514422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4488(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0662
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6325: real time    3.6328
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7708: real time    3.7928

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.3918537E-03  (-0.6802511E-03)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5029690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.0621  2.0621  1.9161  1.6429  1.6429  1.3622  1.3622  1.4355  1.2677  1.0502
  1.0502  1.0541  0.7884  0.7884  0.6700  0.6700  0.5722  0.5722  0.2226  0.5455
  0.4086  0.4086  0.4353  0.4353  0.4617  0.4617  0.3006  0.3006  0.3707  0.3707
  0.2953  0.4909  0.4909  0.3628  0.3628  0.4243  0.4107

  free energy =  -0.144172386151E+04  energy without entropy=  -0.144165580190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4488(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.4350: real time    2.4353
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5057: real time    2.5238

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1683578E-04  (-0.8613170E-04)
 number of electron     895.9999850 magnetization 
 augmentation part      199.5029690 magnetization 

  free energy =  -0.144172387835E+04  energy without entropy=  -0.144165567860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0677: real time    0.0678
    FORHAR:  cpu time    0.0417: real time    0.0442
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.75095-17234.30096-17040.72589  -220.72957  -278.87785   -68.39450
  Hartree  2571.03708  2569.01249  2618.20702  -149.79814  -291.26074   -75.89178
  E(xc)   -3984.91332 -3985.25700 -3987.45145    -2.58384    -0.24205     0.94725
  Local    2315.70479  2357.82226  2118.31514   381.88461   575.30083   143.32562
  n-local -2669.25567 -2669.25567 -2669.25567     0.00000     0.00000     0.00000
  augment  1409.65060  1409.65060  1409.65060     0.00000     0.00000     0.00000
  Kinetic 10478.93000 10475.46982 10487.78219    -3.82832     1.78573     1.96137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.22894   -52.48994   -39.10952     4.94475     6.70593     1.94798
  in kB     -34.97018   -37.28666   -27.78177     3.51254     4.76362     1.38376
  external pressure =      -33.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -14.72 kB
  Total+kin.   -18.287     -16.266      -9.593       4.021       6.419       0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.72387835 eV

  energy  without entropy=    -1441.65567860  energy(sigma->0) =    -1441.70114510
 
 d Force =-0.1933627E+00[-0.331E+00,-0.553E-01]  d Energy =-0.1934016E+00 0.389E-04
 d Force =-0.7968174E+01[-0.102E+02,-0.572E+01]  d Ewald  =-0.7968772E+01 0.598E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.2429


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0981

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.723878  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.325191 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5300: real time    0.9218
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36835.17 KBytes
  max/ min on nodes  :       4630.22       4573.12

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.9636: real time   16.7906


--------------------------------------- Iteration   4489(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0588
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7970: real time    3.7973
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9232: real time    3.9446

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2320875E+00  (-0.5429305E-02)
 number of electron     895.9999584 magnetization 
 augmentation part      199.5121176 magnetization 

  free energy =  -0.144149177406E+04  energy without entropy=  -0.144142324297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4489(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0638
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6781: real time    3.6784
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8155: real time    3.8372

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9035477E-02  (-0.9943954E-02)
 number of electron     895.9999585 magnetization 
 augmentation part      199.5115498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.1052  2.1052  1.9560  1.7831  1.7831  1.4166  1.4166  1.4600  1.2436  1.0724
  1.0142  1.0142  0.8388  0.8388  0.7680  0.7680  0.5847  0.5847  0.5800  0.5800
  0.2180  0.2625  0.2625  0.5439  0.4368  0.4368  0.4156  0.4156  0.4485  0.4485
  0.3011  0.4570  0.4570  0.4200  0.4200  0.3421  0.4050  0.3781  0.3781

  free energy =  -0.144150080954E+04  energy without entropy=  -0.144143239973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4489(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0602
    SETDIJ:  cpu time    0.0263: real time    0.0265
     EDDAV:  cpu time    3.4620: real time    3.4623
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6226

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2957264E-03  (-0.6288343E-03)
 number of electron     895.9999585 magnetization 
 augmentation part      199.5115643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.1459  2.1459  1.9039  1.8652  1.8652  1.3565  1.3565  1.1945  0.8566  0.8566
  0.9967  0.9967  0.8040  0.7434  0.7434  0.2693  0.2693  0.5543  0.5543  0.4772
  0.4772  0.3996  0.3996  0.5377  0.5377  0.2908  0.2908  0.4172  0.4172  0.3361
  0.3622  0.4236  0.4236  0.4043  0.4043

  free energy =  -0.144150110526E+04  energy without entropy=  -0.144143255934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4489(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0621
    SETDIJ:  cpu time    0.0266: real time    0.0268
     EDDAV:  cpu time    2.5538: real time    2.5541
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.6265: real time    2.6452

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.6594426E-05  (-0.8923485E-04)
 number of electron     895.9999585 magnetization 
 augmentation part      199.5115643 magnetization 

  free energy =  -0.144150111186E+04  energy without entropy=  -0.144143252512E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1976: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.28605-17231.64854-17055.89049  -222.96847  -285.85733   -72.47464
  Hartree  2584.81545  2576.24576  2604.92487  -148.55552  -297.53626   -79.83609
  E(xc)   -3985.08712 -3985.40890 -3987.87012    -2.42286    -0.41550     0.94178
  Local    2282.13599  2348.93931  2147.61766   382.08583   589.03152   151.54264
  n-local -2669.94068 -2669.94068 -2669.94068     0.00000     0.00000     0.00000
  augment  1409.52775  1409.52775  1409.52775     0.00000     0.00000     0.00000
  Kinetic 10480.09205 10476.12829 10488.94588    -3.77696     1.94755     1.79953
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.37410   -51.78849   -38.31662     4.36203     7.16998     1.97322
  in kB     -34.36294   -36.78838   -27.21852     3.09860     5.09326     1.40169
  external pressure =      -32.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -14.17 kB
  Total+kin.   -17.765     -15.889      -8.847       3.719       6.688       0.404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.50111186 eV

  energy  without entropy=    -1441.43252512  energy(sigma->0) =    -1441.47824961
 
 d Force =-0.2222286E+00[-0.358E+00,-0.866E-01]  d Energy =-0.2227665E+00 0.538E-03
 d Force =-0.7951713E+01[-0.102E+02,-0.571E+01]  d Ewald  =-0.7952269E+01 0.555E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.501112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.102424 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5306: real time    0.5872
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4630.50       4574.25

    ORTHCH:  cpu time    0.2554: real time    0.2555
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.9214: real time   16.1137


--------------------------------------- Iteration   4490(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0746
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8560: real time    3.8569
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9819: real time    4.0214

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2554409E+00  (-0.6485243E-02)
 number of electron     895.9999419 magnetization 
 augmentation part      199.5255657 magnetization 

  free energy =  -0.144124566434E+04  energy without entropy=  -0.144117484702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4490(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0628
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6354: real time    3.6356
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7642: real time    3.7930

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9840556E-02  (-0.1063651E-01)
 number of electron     895.9999419 magnetization 
 augmentation part      199.5234137 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.1332  2.1332  1.9564  1.8337  1.8337  1.3658  1.3658  1.2010  1.0300  1.0300
  0.9901  0.8959  0.8959  0.7562  0.7562  0.7365  0.7365  0.4504  0.4504  0.5620
  0.2668  0.2668  0.3930  0.3930  0.4708  0.4708  0.2853  0.2853  0.4327  0.4327
  0.4088  0.4088  0.4427  0.4427  0.3632  0.3632  0.3566

  free energy =  -0.144125550489E+04  energy without entropy=  -0.144118462297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4490(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0640
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4830: real time    3.4833
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6125: real time    3.6408

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4244962E-03  (-0.6638570E-03)
 number of electron     895.9999419 magnetization 
 augmentation part      199.5230661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1812  2.1321  2.1321  1.7967  1.7967  1.4505  1.1867  1.1867  1.1935  1.1935
  0.9843  0.8744  0.8744  0.7376  0.7376  0.7278  0.7278  0.5500  0.5500  0.4927
  0.4927  0.5446  0.2723  0.2723  0.3806  0.3806  0.3945  0.3945  0.2808  0.2808
  0.4200  0.4200  0.4593  0.4255  0.4255  0.3538  0.3538  0.3564

  free energy =  -0.144125592939E+04  energy without entropy=  -0.144118536314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4490(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3059: real time    2.3062
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3749: real time    2.3951

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4115413E-04  (-0.7774675E-04)
 number of electron     895.9999419 magnetization 
 augmentation part      199.5230661 magnetization 

  free energy =  -0.144125597054E+04  energy without entropy=  -0.144118531345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5671: real time    0.5675
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0043
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.10884-17228.83673-17072.02794  -225.44597  -293.59407   -77.91941
  Hartree  2598.85445  2583.96052  2590.28136  -147.60367  -303.81672   -84.45470
  E(xc)   -3985.30259 -3985.58519 -3988.30986    -2.26602    -0.56721     0.94863
  Local    2247.55858  2339.21671  2179.20580   382.78653   603.40243   161.76722
  n-local -2670.63077 -2670.63077 -2670.63077     0.00000     0.00000     0.00000
  augment  1409.42810  1409.42810  1409.42810     0.00000     0.00000     0.00000
  Kinetic 10481.42970 10477.05234 10490.12743    -3.65664     2.11644     1.55269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.40286   -51.02650   -37.55736     3.81423     7.54087     1.89443
  in kB     -33.67301   -36.24709   -26.67918     2.70947     5.35672     1.34573
  external pressure =      -32.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -13.58 kB
  Total+kin.   -17.147     -15.475      -8.125       3.447       6.903       0.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.25597054 eV

  energy  without entropy=    -1441.18531345  energy(sigma->0) =    -1441.23241818
 
 d Force =-0.2441788E+00[-0.378E+00,-0.110E+00]  d Energy =-0.2451413E+00 0.963E-03
 d Force =-0.7851530E+01[-0.101E+02,-0.561E+01]  d Ewald  =-0.7851983E+01 0.453E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1793


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0799

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.255971  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.857283 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5409: real time    1.2980
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4629.66       4574.53

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.6945: real time   16.8735


--------------------------------------- Iteration   4491(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0621
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8075: real time    3.8078
       DOS:  cpu time    0.0019: real time    0.0043
    CHARGE:  cpu time    0.0584: real time    0.0634
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9352: real time    3.9685

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2719315E+00  (-0.6912069E-02)
 number of electron     895.9999325 magnetization 
 augmentation part      199.5360638 magnetization 

  free energy =  -0.144098399793E+04  energy without entropy=  -0.144090995243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4491(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6337: real time    3.6371
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7679: real time    3.7993

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1064124E-01  (-0.1129742E-01)
 number of electron     895.9999325 magnetization 
 augmentation part      199.5365469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.0247  2.0247  1.6785  1.6785  1.5450  1.3043  1.3043  1.1917  0.8976  0.8976
  0.9548  0.8834  0.8834  0.6384  0.6384  0.6801  0.6801  0.4086  0.4086  0.4481
  0.4481  0.5262  0.5262  0.4658  0.4658  0.3418  0.3418  0.2736  0.2736  0.4063
  0.3844  0.3524  0.3524  0.3067  0.3067

  free energy =  -0.144099463917E+04  energy without entropy=  -0.144092048771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4491(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0325: real time    0.0740
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4069: real time    3.4072
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5340: real time    3.5744

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5019967E-03  (-0.6434729E-03)
 number of electron     895.9999325 magnetization 
 augmentation part      199.5350603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  2.0169  2.0169  1.6600  1.6600  1.6354  1.3133  1.3133  1.2211  0.9194  0.9194
  0.8909  0.8909  0.9017  0.6223  0.6223  0.6747  0.6747  0.4436  0.4436  0.5180
  0.5180  0.2478  0.2478  0.4267  0.4267  0.4894  0.4894  0.3608  0.3608  0.2808
  0.3805  0.3805  0.3891  0.3891  0.3521  0.3521

  free energy =  -0.144099514117E+04  energy without entropy=  -0.144092110211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4491(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0824
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2723: real time    2.2725
       DOS:  cpu time    0.0019: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3438: real time    2.3832

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5125792E-04  (-0.7404314E-04)
 number of electron     895.9999325 magnetization 
 augmentation part      199.5350603 magnetization 

  free energy =  -0.144099519242E+04  energy without entropy=  -0.144092109144E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0360: real time    0.0361
    FORNL :  cpu time    0.5672: real time    0.5675
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0435
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17131.37131-17225.85738-17089.07302  -228.07947  -302.14378   -84.74593
  Hartree  2613.09874  2591.82059  2575.65219  -146.83480  -310.27089   -89.91174
  E(xc)   -3985.55668 -3985.78359 -3988.76933    -2.11619    -0.69787     0.96365
  Local    2212.39167  2329.26558  2211.83653   383.78209   618.62699   174.17458
  n-local -2671.38637 -2671.38637 -2671.38637     0.00000     0.00000     0.00000
  augment  1409.34568  1409.34568  1409.34568     0.00000     0.00000     0.00000
  Kinetic 10482.89487 10478.17375 10491.31719    -3.46948     2.29333     1.22009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.21488   -50.05322   -36.70860     3.28216     7.80777     1.70064
  in kB     -32.82912   -35.55571   -26.07625     2.33151     5.54632     1.20806
  external pressure =      -31.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -12.87 kB
  Total+kin.   -16.362     -14.918      -7.342       3.190       7.059       0.339


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.99519242 eV

  energy  without entropy=    -1440.92109144  energy(sigma->0) =    -1440.97049210
 
 d Force =-0.2599156E+00[-0.392E+00,-0.127E+00]  d Energy =-0.2607781E+00 0.863E-03
 d Force =-0.7671425E+01[-0.990E+01,-0.544E+01]  d Ewald  =-0.7671814E+01 0.389E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.995192  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.596505 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5310: real time    0.6045
    FEWALD:  cpu time    0.0088: real time    0.0210

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4630.08       4576.08

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.5205: real time   16.0072


--------------------------------------- Iteration   4492(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0653
    SETDIJ:  cpu time    0.0247: real time    0.0305
     EDDAV:  cpu time    3.7701: real time    3.8148
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8954: real time    3.9750

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2794420E+00  (-0.5787107E-02)
 number of electron     895.9999316 magnetization 
 augmentation part      199.5499835 magnetization 

  free energy =  -0.144071569915E+04  energy without entropy=  -0.144063722194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4492(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7877: real time    3.8085

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9547971E-02  (-0.1016297E-01)
 number of electron     895.9999317 magnetization 
 augmentation part      199.5492925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.0642  2.0642  1.8911  1.6507  1.3732  1.3732  1.3001  1.1166  1.1166  1.0227
  1.0227  0.7774  0.7774  0.5808  0.5808  0.7536  0.6678  0.6678  0.6636  0.6636
  0.2422  0.2422  0.4360  0.4360  0.4004  0.4004  0.4689  0.4689  0.2658  0.2875
  0.3573  0.3573  0.4206  0.4206  0.3441  0.4025  0.3770  0.3770

  free energy =  -0.144072524712E+04  energy without entropy=  -0.144064671359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4492(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3967: real time    3.3971
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5258: real time    3.5560

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4263466E-03  (-0.5595483E-03)
 number of electron     895.9999316 magnetization 
 augmentation part      199.5482508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7567
  2.0689  2.0689  1.9367  1.6315  1.3668  1.3668  1.2788  1.0441  1.0441  1.0846
  1.0846  0.6101  0.6101  0.7961  0.7961  0.7741  0.6607  0.6607  0.6951  0.6951
  0.4692  0.4692  0.2501  0.2501  0.3773  0.3773  0.2589  0.4921  0.4921  0.2900
  0.3632  0.3632  0.4440  0.4440  0.3561  0.3561  0.4149  0.4015  0.3676

  free energy =  -0.144072567347E+04  energy without entropy=  -0.144064731492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4492(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0780
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2333: real time    2.2335
       DOS:  cpu time    0.0019: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    2.2966: real time    2.3439

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3382983E-04  (-0.6038740E-04)
 number of electron     895.9999316 magnetization 
 augmentation part      199.5482508 magnetization 

  free energy =  -0.144072570730E+04  energy without entropy=  -0.144064734761E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5526: real time    0.5653
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0634: real time    0.0721
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.23226-17222.71035-17106.93967  -230.77221  -311.55083   -92.95484
  Hartree  2627.40936  2599.62737  2560.63858  -146.27438  -316.98641   -96.10983
  E(xc)   -3985.84509 -3986.00663 -3989.24194    -1.97676    -0.80888     0.98361
  Local    2176.79927  2319.12702  2245.70764   385.01846   634.84021   188.66253
  n-local -2672.15640 -2672.15640 -2672.15640     0.00000     0.00000     0.00000
  augment  1409.27690  1409.27690  1409.27690     0.00000     0.00000     0.00000
  Kinetic 10484.46563 10479.49209 10492.50126    -3.20541     2.49607     0.83054
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.91407   -48.98148   -35.84510     2.78970     7.99015     1.41202
  in kB     -31.90508   -34.79440   -25.46286     1.98169     5.67587     1.00304
  external pressure =      -30.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -12.11 kB
  Total+kin.   -15.484     -14.295      -6.552       2.962       7.169       0.200


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.72570730 eV

  energy  without entropy=    -1440.64734761  energy(sigma->0) =    -1440.69958740
 
 d Force =-0.2687426E+00[-0.399E+00,-0.139E+00]  d Energy =-0.2694851E+00 0.743E-03
 d Force =-0.7419188E+01[-0.965E+01,-0.519E+01]  d Ewald  =-0.7419505E+01 0.317E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1720


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0418

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.725707  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.327020 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5336: real time    1.0101
    FEWALD:  cpu time    0.0077: real time    0.0080

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4631.20       4575.23

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4408: real time   16.3937


--------------------------------------- Iteration   4493(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.1623
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7073: real time    3.7081
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8325: real time    3.9609

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2822996E+00  (-0.5946266E-02)
 number of electron     895.9999464 magnetization 
 augmentation part      199.5629799 magnetization 

  free energy =  -0.144044337384E+04  energy without entropy=  -0.144036017243E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4493(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0543: real time    0.0853
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6188: real time    3.6192
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0624
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7677: real time    3.8012

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9906258E-02  (-0.1051967E-01)
 number of electron     895.9999464 magnetization 
 augmentation part      199.5609785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7541
  2.0708  2.0708  2.0507  1.4888  1.4888  1.3097  1.1066  0.9717  0.9717  0.9856
  0.9856  0.9329  0.8248  0.8248  0.6693  0.6693  0.5025  0.5025  0.1866  0.4679
  0.4679  0.3462  0.3462  0.4768  0.4768  0.2728  0.2728  0.4105  0.4105  0.2993
  0.3874  0.3874  0.3509  0.3509  0.3849  0.4245

  free energy =  -0.144045328009E+04  energy without entropy=  -0.144037012095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4493(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0616
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4311: real time    3.4315
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5681: real time    3.5939

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4451003E-03  (-0.5584812E-03)
 number of electron     895.9999464 magnetization 
 augmentation part      199.5610303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7505
  2.0727  2.0727  2.0559  1.4941  1.4941  1.3297  0.9773  0.9773  1.0360  1.0360
  1.0654  0.9517  0.7146  0.7146  0.8098  0.8098  0.5045  0.5045  0.5039  0.5039
  0.2045  0.2442  0.2684  0.2684  0.3304  0.3304  0.4277  0.4277  0.4782  0.4782
  0.4380  0.4380  0.3002  0.3622  0.3622  0.3805  0.4004

  free energy =  -0.144045372519E+04  energy without entropy=  -0.144037080790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4493(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0969
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.2166: real time    2.2169
       DOS:  cpu time    0.0019: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time    2.2951: real time    2.3554

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4263793E-04  (-0.5796296E-04)
 number of electron     895.9999464 magnetization 
 augmentation part      199.5610303 magnetization 

  free energy =  -0.144045376783E+04  energy without entropy=  -0.144037071111E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17086.85361-17219.39970-17125.51863  -233.41686  -321.84626  -102.53148
  Hartree  2641.81315  2607.28954  2545.76065  -145.94976  -323.94423  -102.91931
  E(xc)   -3986.15982 -3986.25342 -3989.72067    -1.84751    -0.89926     1.00543
  Local    2141.00980  2308.96843  2280.20674   386.47529   652.03589   205.08951
  n-local -2672.94374 -2672.94374 -2672.94374     0.00000     0.00000     0.00000
  augment  1409.22885  1409.22885  1409.22885     0.00000     0.00000     0.00000
  Kinetic 10486.07371 10480.97248 10493.66235    -2.87361     2.69581     0.42757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.46314   -47.76904   -34.95593     2.38754     8.04196     1.07171
  in kB     -30.87440   -33.93313   -24.83123     1.69601     5.71267     0.76130
  external pressure =      -29.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -11.27 kB
  Total+kin.   -14.487     -13.577      -5.747       2.797       7.202       0.023


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.45376783 eV

  energy  without entropy=    -1440.37071111  energy(sigma->0) =    -1440.42608226
 
 d Force =-0.2713438E+00[-0.400E+00,-0.142E+00]  d Energy =-0.2719395E+00 0.596E-03
 d Force =-0.7109630E+01[-0.933E+01,-0.489E+01]  d Ewald  =-0.7109897E+01 0.267E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.3380


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0402

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.453768  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.055080 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5364: real time    0.9415
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4634.58       4577.20

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4176: real time   16.5300


--------------------------------------- Iteration   4494(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1350
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7413: real time    3.7418
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8698: real time    3.9681

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2790965E+00  (-0.5435330E-02)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5752597 magnetization 

  free energy =  -0.144017462873E+04  energy without entropy=  -0.144008671638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4494(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0692
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6110: real time    3.6114
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7512: real time    3.7777

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9361867E-02  (-0.1002597E-01)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5728665 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7583
  2.1189  2.1189  2.0625  1.5041  1.5041  1.3194  1.1264  1.1264  1.0495  1.0495
  0.9689  0.9689  0.8689  0.8689  0.7960  0.7960  0.6040  0.6040  0.5117  0.5117
  0.5477  0.3337  0.3337  0.4752  0.4752  0.4241  0.4241  0.4298  0.4298  0.2716
  0.2716  0.2419  0.2419  0.4064  0.4064  0.3073  0.3305  0.3718  0.3718

  free energy =  -0.144018399060E+04  energy without entropy=  -0.144009617569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4494(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.1326
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4285: real time    3.4288
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0618
    MIXING:  cpu time    0.0074: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5679: real time    3.6597

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4442058E-03  (-0.5343485E-03)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5740443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7564
  2.1116  2.1116  1.7073  1.4121  1.4121  1.2701  1.2701  1.1583  1.1583  0.9252
  0.9252  0.8492  0.8492  0.5625  0.5625  0.5891  0.5891  0.3951  0.3951  0.5184
  0.5184  0.5503  0.4372  0.4372  0.2350  0.2350  0.3004  0.3004  0.4018  0.4018
  0.3083  0.4223  0.4007  0.3759  0.3759

  free energy =  -0.144018443480E+04  energy without entropy=  -0.144009668047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4494(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0820
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2747: real time    2.2749
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3379: real time    2.3842

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2143042E-04  (-0.6170279E-04)
 number of electron     895.9999690 magnetization 
 augmentation part      199.5740443 magnetization 

  free energy =  -0.144018445623E+04  energy without entropy=  -0.144009672079E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5598: real time    0.5602
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0399: real time    0.0496
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.40408-17215.93427-17144.67692  -235.89768  -333.03966  -113.44469
  Hartree  2655.84186  2614.95617  2530.62454  -145.84059  -330.98274  -110.57106
  E(xc)   -3986.49915 -3986.52641 -3990.20916    -1.73469    -0.96434     1.02638
  Local    2105.48561  2298.50349  2315.50402   387.99316   670.11477   223.66044
  n-local -2673.73319 -2673.73319 -2673.73319     0.00000     0.00000     0.00000
  augment  1409.17580  1409.17580  1409.17580     0.00000     0.00000     0.00000
  Kinetic 10487.71234 10482.62099 10494.86048    -2.47285     2.88242     0.05286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.05229   -46.56890   -34.08591     2.04735     8.01043     0.72394
  in kB     -29.87219   -33.08060   -24.21321     1.45435     5.69028     0.51425
  external pressure =      -29.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -10.45 kB
  Total+kin.   -13.506     -12.870      -4.961       2.673       7.191      -0.161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.18445623 eV

  energy  without entropy=    -1440.09672079  energy(sigma->0) =    -1440.15521108
 
 d Force =-0.2691778E+00[-0.397E+00,-0.142E+00]  d Energy =-0.2693116E+00 0.134E-03
 d Force =-0.6756727E+01[-0.898E+01,-0.454E+01]  d Ewald  =-0.6756928E+01 0.201E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1952


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0274

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.184456  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.785769 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5336: real time    0.7714
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4635.98       4577.06

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4769: real time   16.1730


--------------------------------------- Iteration   4495(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0629
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7703: real time    3.7917
       DOS:  cpu time    0.0019: real time    0.0040
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8961: real time    3.9463

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2727930E+00  (-0.5338117E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5873359 magnetization 

  free energy =  -0.143991164175E+04  energy without entropy=  -0.143981909776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4495(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0673
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6670: real time    3.6673
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7954: real time    3.8285

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8940828E-02  (-0.9551272E-02)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5862365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.1735  2.0410  1.5587  1.5587  1.5803  1.3130  1.3130  1.1499  1.1499  0.9032
  0.9032  1.0132  1.0132  0.6906  0.6906  0.5427  0.5427  0.5540  0.5540  0.6139
  0.3955  0.3955  0.5364  0.2085  0.4083  0.4083  0.4365  0.4365  0.2763  0.2763
  0.2953  0.3241  0.4301  0.3651  0.3651  0.4083  0.3933

  free energy =  -0.143992058258E+04  energy without entropy=  -0.143982829151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4495(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0636
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4078: real time    3.4081
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0612
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5456: real time    3.5689

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4194671E-03  (-0.5095704E-03)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5862061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.1880  1.9793  1.7589  1.7589  1.4230  1.3444  1.3444  1.1710  1.1710  1.0393
  1.0393  0.9095  0.9095  0.6941  0.6941  0.5243  0.5243  0.6073  0.6073  0.3922
  0.3922  0.5197  0.5197  0.4688  0.4688  0.2355  0.2530  0.3917  0.3917  0.3355
  0.3355  0.4360  0.4360  0.4444  0.3147  0.3571  0.3571  0.3899

  free energy =  -0.143992100205E+04  energy without entropy=  -0.143982839296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4495(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1324
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2021: real time    2.2151
       DOS:  cpu time    0.0020: real time    0.0568
    --------------------------------------------
      LOOP:  cpu time    2.2648: real time    2.4296

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3169502E-04  (-0.5437134E-04)
 number of electron     895.9999818 magnetization 
 augmentation part      199.5862061 magnetization 

  free energy =  -0.143992103374E+04  energy without entropy=  -0.143982849458E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5626: real time    0.5630
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0079: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17042.05454-17212.32370-17164.25930  -238.09516  -345.11984  -125.64798
  Hartree  2669.73021  2622.70602  2515.29274  -145.91174  -338.12989  -119.05021
  E(xc)   -3986.85382 -3986.82772 -3990.69834    -1.64288    -1.00501     1.03942
  Local    2070.18656  2287.69047  2351.39399   389.44443   689.10123   244.26504
  n-local -2674.53192 -2674.53192 -2674.53192     0.00000     0.00000     0.00000
  augment  1409.11489  1409.11489  1409.11489     0.00000     0.00000     0.00000
  Kinetic 10489.28508 10484.39283 10496.08268    -2.00432     3.03789    -0.25346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.75501   -45.41061   -33.23674     1.79033     7.88439     0.35282
  in kB     -28.95065   -32.25780   -23.60999     1.27177     5.60074     0.25063
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -9.66 kB
  Total+kin.   -12.596     -12.195      -4.196       2.602       7.127      -0.366


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.92103374 eV

  energy  without entropy=    -1439.82849458  energy(sigma->0) =    -1439.89018735
 
 d Force =-0.2634113E+00[-0.390E+00,-0.137E+00]  d Energy =-0.2634225E+00 0.111E-04
 d Force =-0.6377081E+01[-0.859E+01,-0.416E+01]  d Ewald  =-0.6377279E+01 0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.3270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.921034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.522346 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5348: real time    1.1407
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4636.83       4575.38

    ORTHCH:  cpu time    0.2552: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4440: real time   16.7125


--------------------------------------- Iteration   4496(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1477
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7092: real time    3.7096
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.9480

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2660869E+00  (-0.5530359E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6003528 magnetization 

  free energy =  -0.143965491510E+04  energy without entropy=  -0.143955747649E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4496(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0649
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6680: real time    3.6684
       DOS:  cpu time    0.0021: real time    0.0117
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0082: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.7978: real time    3.8377

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9207154E-02  (-0.9847891E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.5992356 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.2233  2.2233  1.9906  1.5361  1.2307  1.2307  1.0418  1.0418  1.1889  1.1055
  0.9859  0.9859  0.8076  0.8076  0.5292  0.5292  0.5455  0.5455  0.5351  0.5351
  0.3890  0.3890  0.4443  0.4443  0.2551  0.2551  0.2766  0.3592  0.3592  0.3087
  0.3842  0.3842  0.3619  0.4164  0.4010

  free energy =  -0.143966412225E+04  energy without entropy=  -0.143956670999E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4496(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0907
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4090: real time    3.4093
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time    3.5377: real time    3.6202

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4397847E-03  (-0.5531703E-03)
 number of electron     895.9999784 magnetization 
 augmentation part      199.5998365 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.2068  2.2068  1.9651  1.6793  1.2268  1.2268  1.0988  1.0988  1.1512  1.1512
  0.9170  0.9170  0.8422  0.8422  0.5229  0.5229  0.5575  0.5575  0.5566  0.5566
  0.2630  0.2630  0.3816  0.3816  0.5075  0.4539  0.4539  0.2801  0.3901  0.3901
  0.3215  0.4202  0.3677  0.3677  0.3690  0.3690

  free energy =  -0.143966456204E+04  energy without entropy=  -0.143956721306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4496(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.2104
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2954: real time    2.2957
       DOS:  cpu time    0.0018: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.3684: real time    2.5177

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2136000E-04  (-0.6572955E-04)
 number of electron     895.9999784 magnetization 
 augmentation part      199.5998365 magnetization 

  free energy =  -0.143966458340E+04  energy without entropy=  -0.143956711568E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5578: real time    0.5582
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0618: real time    0.0703
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17019.97841-17208.57687-17184.09270  -239.88850  -358.05066  -139.07881
  Hartree  2683.35727  2630.23554  2500.23867  -145.95405  -345.53365  -128.29594
  E(xc)   -3987.21255 -3987.14831 -3991.17941    -1.57291    -1.01904     1.03910
  Local    2035.47791  2276.91800  2387.25914   390.50545   709.15930   266.80616
  n-local -2675.32768 -2675.32768 -2675.32768     0.00000     0.00000     0.00000
  augment  1409.05650  1409.05650  1409.05650     0.00000     0.00000     0.00000
  Kinetic 10490.78620 10486.28981 10497.38695    -1.46813     3.14563    -0.46024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.47225   -44.18450   -32.29002     1.62187     7.70158     0.01026
  in kB     -28.03944   -31.38682   -22.93748     1.15211     5.47088     0.00729
  external pressure =      -27.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -8.84 kB
  Total+kin.   -11.687     -11.471      -3.369       2.588       7.035      -0.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.66458340 eV

  energy  without entropy=    -1439.56711568  energy(sigma->0) =    -1439.63209416
 
 d Force =-0.2560537E+00[-0.383E+00,-0.129E+00]  d Energy =-0.2564503E+00 0.397E-03
 d Force =-0.5989266E+01[-0.820E+01,-0.377E+01]  d Ewald  =-0.5989460E+01 0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1849


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0737

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.664583  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.265896 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5330: real time    0.7215
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36873.98 KBytes
  max/ min on nodes  :       4637.39       4572.56

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4812: real time   16.3316


--------------------------------------- Iteration   4497(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0616
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    3.7719: real time    3.7735
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8993: real time    3.9259

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2586607E+00  (-0.4756313E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.6150846 magnetization 

  free energy =  -0.143940590129E+04  energy without entropy=  -0.143930318158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4497(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0697
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6637: real time    3.6640
       DOS:  cpu time    0.0018: real time    0.0530
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0592
    --------------------------------------------
      LOOP:  cpu time    3.8057: real time    3.9304

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8627805E-02  (-0.9249444E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.6108589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.2220  2.2220  1.9976  1.6033  1.4177  1.2591  1.2591  1.1604  1.1604  0.9707
  0.9707  0.8666  0.8666  0.7428  0.7428  0.7252  0.5736  0.5736  0.5460  0.5460
  0.4068  0.4068  0.5189  0.5189  0.4306  0.4306  0.2877  0.2877  0.2716  0.3975
  0.3975  0.3129  0.3129  0.3524  0.3524  0.4378  0.3478  0.3783

  free energy =  -0.143941452909E+04  energy without entropy=  -0.143931214495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4497(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0719
    SETDIJ:  cpu time    0.0240: real time    0.0283
     EDDAV:  cpu time    3.3801: real time    3.3807
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5073: real time    3.5507

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3531136E-03  (-0.5013760E-03)
 number of electron     895.9999712 magnetization 
 augmentation part      199.6113712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.2163  2.2163  1.9676  1.6493  1.4548  1.2639  1.2639  1.1639  1.1639  0.9763
  0.9763  0.8370  0.8370  0.7368  0.7368  0.6685  0.6685  0.6115  0.6115  0.4216
  0.4216  0.5189  0.5189  0.2479  0.2479  0.4791  0.4791  0.3400  0.3400  0.4065
  0.4065  0.2789  0.2789  0.4775  0.3466  0.3663  0.3663  0.4280  0.4280

  free energy =  -0.143941488221E+04  energy without entropy=  -0.143931246641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4497(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2278: real time    2.2281
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3037: real time    2.3252

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3681680E-04  (-0.5336432E-04)
 number of electron     895.9999712 magnetization 
 augmentation part      199.6113712 magnetization 

  free energy =  -0.143941491903E+04  energy without entropy=  -0.143931252361E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0599: real time    0.0599
    FORLOC:  cpu time    0.0368: real time    0.0367
    FORNL :  cpu time    0.5663: real time    0.5666
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16998.35294-17204.69876-17203.98604  -241.15788  -371.77190  -153.66103
  Hartree  2696.20404  2637.28626  2485.69092  -146.08326  -353.03781  -137.97048
  E(xc)   -3987.57678 -3987.48813 -3991.65888    -1.52640    -1.00662     1.02378
  Local    2001.99329  2266.43211  2422.56159   391.18648   730.10664   290.85161
  n-local -2676.07429 -2676.07429 -2676.07429     0.00000     0.00000     0.00000
  augment  1409.00459  1409.00459  1409.00459     0.00000     0.00000     0.00000
  Kinetic 10492.16005 10488.22021 10498.77205    -0.88738     3.18196    -0.55943
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.27351   -42.94948   -31.32153     1.53155     7.47227    -0.31556
  in kB     -27.18790   -30.50952   -22.24950     1.08795     5.30799    -0.22416
  external pressure =      -26.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -8.04 kB
  Total+kin.   -10.830     -10.740      -2.536       2.620       6.921      -0.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.41491903 eV

  energy  without entropy=    -1439.31252361  energy(sigma->0) =    -1439.38078722
 
 d Force =-0.2492880E+00[-0.377E+00,-0.122E+00]  d Energy =-0.2496644E+00 0.376E-03
 d Force =-0.5609769E+01[-0.782E+01,-0.340E+01]  d Ewald  =-0.5610006E+01 0.237E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1047


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.414919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.016232 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5346: real time    0.6553
    FEWALD:  cpu time    0.0076: real time    0.0100

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4638.23       4565.95

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5014: real time   15.9391


--------------------------------------- Iteration   4498(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0789
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7279: real time    3.7282
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8551: real time    3.8992

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2540239E+00  (-0.4660909E-02)
 number of electron     895.9999738 magnetization 
 augmentation part      199.6261979 magnetization 

  free energy =  -0.143916085833E+04  energy without entropy=  -0.143905395605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4498(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0656
    SETDIJ:  cpu time    0.0255: real time    0.0294
     EDDAV:  cpu time    3.6479: real time    3.6635
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7856: real time    3.8252

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8832312E-02  (-0.9411836E-02)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6249790 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.3393  1.9840  1.9840  1.9712  1.3124  1.3124  1.1297  1.0299  1.0299  0.9256
  0.9256  0.8342  0.8342  0.8158  0.7180  0.7180  0.5950  0.5122  0.5122  0.4433
  0.4433  0.2658  0.2658  0.4208  0.4208  0.4478  0.4478  0.3580  0.3580  0.2913
  0.2913  0.3068  0.3068  0.3987  0.3987  0.3468

  free energy =  -0.143916969065E+04  energy without entropy=  -0.143906281614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4498(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0576: real time    0.0962
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3612: real time    3.3616
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5128: real time    3.5524

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3753416E-03  (-0.4808118E-03)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6254639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.3662  2.0581  2.0581  2.0190  1.2751  1.2016  1.2016  1.0509  1.0509  0.9227
  0.9227  1.0077  0.8489  0.8489  0.7271  0.7271  0.5642  0.5642  0.4902  0.4902
  0.3966  0.3966  0.2671  0.2671  0.4262  0.4262  0.4422  0.4422  0.4129  0.4129
  0.3513  0.3513  0.3187  0.3187  0.2975  0.2975  0.3270

  free energy =  -0.143917006599E+04  energy without entropy=  -0.143906323571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4498(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0637
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1730: real time    2.1732
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2370: real time    2.2647

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3374383E-04  (-0.5463092E-04)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6254639 magnetization 

  free energy =  -0.143917009973E+04  energy without entropy=  -0.143906317827E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5548: real time    0.5552
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16977.35958-17200.69075-17223.73753  -241.78696  -386.19887  -169.30064
  Hartree  2708.67866  2644.07988  2471.75923  -146.15629  -360.71596  -148.32544
  E(xc)   -3987.93353 -3987.83278 -3992.12445    -1.50543    -0.97471     0.99498
  Local    1969.61542  2256.16133  2457.09408   391.24612   751.90863   316.61032
  n-local -2676.78852 -2676.78852 -2676.78852     0.00000     0.00000     0.00000
  augment  1408.98994  1408.98994  1408.98994     0.00000     0.00000     0.00000
  Kinetic 10493.39731 10490.12526 10500.25114    -0.25714     3.16339    -0.57016
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.03178   -41.58712   -30.18759     1.54030     7.18247    -0.59095
  in kB     -26.30583   -29.54175   -21.44400     1.09416     5.10213    -0.41978
  external pressure =      -25.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.15 kB
  Total+kin.    -9.936      -9.914      -1.596       2.712       6.773      -0.911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.17009973 eV

  energy  without entropy=    -1439.06317827  energy(sigma->0) =    -1439.13445925
 
 d Force =-0.2447443E+00[-0.373E+00,-0.116E+00]  d Energy =-0.2448193E+00 0.750E-04
 d Force =-0.5250254E+01[-0.746E+01,-0.304E+01]  d Ewald  =-0.5250541E+01 0.287E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.170100  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.771412 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5265: real time    0.5983
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4637.25       4565.53

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3253: real time   15.6250


--------------------------------------- Iteration   4499(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0633
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7501: real time    3.7504
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8771: real time    3.9055

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2522892E+00  (-0.5149832E-02)
 number of electron     895.9999852 magnetization 
 augmentation part      199.6416430 magnetization 

  free energy =  -0.143891777683E+04  energy without entropy=  -0.143880743623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4499(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0766
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6609: real time    3.6624
       DOS:  cpu time    0.0022: real time    0.0434
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8039: real time    3.8718

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8739372E-02  (-0.9367559E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.6365193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.2984  2.1094  2.1094  1.8883  1.3037  1.2749  1.1968  1.1968  0.9558  0.9558
  0.9225  0.9225  0.9458  0.9458  0.7565  0.7565  0.7016  0.7016  0.5478  0.5478
  0.4527  0.4527  0.2733  0.2733  0.4687  0.4687  0.4378  0.4378  0.4037  0.4037
  0.4037  0.4037  0.3259  0.3259  0.3220  0.3220  0.2962  0.2962  0.2996

  free energy =  -0.143892651620E+04  energy without entropy=  -0.143881604006E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4499(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0321: real time    0.0831
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4327: real time    3.4330
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time    3.5579: real time    3.6300

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3509518E-03  (-0.4706633E-03)
 number of electron     895.9999851 magnetization 
 augmentation part      199.6374895 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.2803  2.0381  1.9222  1.7452  1.7452  1.6151  1.0047  1.0047  0.9796  0.9796
  1.0446  0.9904  0.7153  0.7153  0.7433  0.7433  0.2497  0.2497  0.4788  0.4788
  0.4877  0.4877  0.4344  0.4344  0.3989  0.3989  0.4620  0.4620  0.3008  0.3008
  0.4188  0.4098  0.3362  0.3548  0.3548

  free energy =  -0.143892686715E+04  energy without entropy=  -0.143881655418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4499(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0898
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2023: real time    2.2051
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2721: real time    2.3092

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2318637E-04  (-0.5625609E-04)
 number of electron     895.9999851 magnetization 
 augmentation part      199.6374895 magnetization 

  free energy =  -0.143892689034E+04  energy without entropy=  -0.143881642102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5558: real time    0.5562
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0630: real time    0.0700
    FORHAR:  cpu time    0.0408: real time    0.0477
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16957.18011-17196.54708-17243.13874  -241.66496  -401.22366  -185.88808
  Hartree  2720.15955  2650.47607  2458.73086  -146.08317  -368.54581  -159.39997
  E(xc)   -3988.29069 -3988.19472 -3992.58673    -1.51019    -0.92333     0.94927
  Local    1939.01260  2246.12838  2490.24227   390.45447   774.51218   344.00037
  n-local -2677.44881 -2677.44881 -2677.44881     0.00000     0.00000     0.00000
  augment  1408.96368  1408.96368  1408.96368     0.00000     0.00000     0.00000
  Kinetic 10494.51329 10491.95554 10501.85730     0.40203     3.10271    -0.50676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.90196   -40.29842   -29.01165     1.59819     6.92210    -0.84517
  in kB     -25.50325   -28.62631   -20.60866     1.13529     4.91717    -0.60037
  external pressure =      -24.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -6.30 kB
  Total+kin.    -9.117      -9.134      -0.640       2.829       6.653      -1.075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.92689034 eV

  energy  without entropy=    -1438.81642102  energy(sigma->0) =    -1438.89006723
 
 d Force =-0.2431842E+00[-0.373E+00,-0.114E+00]  d Energy =-0.2432094E+00 0.252E-04
 d Force =-0.4921570E+01[-0.713E+01,-0.271E+01]  d Ewald  =-0.4921986E+01 0.416E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1544


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.926890  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.528203 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5359: real time    0.6521
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4636.83       4572.70

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6138: real time   16.1197


--------------------------------------- Iteration   4500(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0633
    SETDIJ:  cpu time    0.0252: real time    0.0639
     EDDAV:  cpu time    3.7641: real time    3.7644
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8898: real time    3.9555

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2548444E+00  (-0.5394194E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.6510200 magnetization 

  free energy =  -0.143867202272E+04  energy without entropy=  -0.143855961772E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4500(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0649
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6554: real time    3.6564
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7840: real time    3.8159

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8700280E-02  (-0.9332209E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.6473197 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2689  2.2023  1.8343  1.7838  1.7838  1.3815  1.3277  1.3277  0.9901  0.9901
  0.9402  0.9402  0.7356  0.7356  0.7599  0.7599  0.5639  0.5639  0.5882  0.5293
  0.5293  0.2341  0.2341  0.3981  0.3981  0.4695  0.4695  0.4062  0.4062  0.4188
  0.4188  0.3132  0.3132  0.2949  0.3848  0.3502  0.3502

  free energy =  -0.143868072300E+04  energy without entropy=  -0.143856831315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4500(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0621
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3640: real time    3.3644
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5017: real time    3.5213

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3407943E-03  (-0.4886049E-03)
 number of electron     895.9999914 magnetization 
 augmentation part      199.6482743 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7951
  2.3237  2.3237  1.8165  1.8165  1.8027  1.3423  1.3423  1.3661  0.9427  0.9427
  0.9659  0.9659  0.9354  0.7523  0.7523  0.6165  0.6165  0.6802  0.5290  0.5290
  0.4035  0.4035  0.2372  0.2372  0.5532  0.3844  0.3844  0.4828  0.4609  0.4609
  0.4139  0.4139  0.2955  0.3148  0.3148  0.3839  0.3541  0.3541

  free energy =  -0.143868106380E+04  energy without entropy=  -0.143856885503E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4500(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0598
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1582: real time    2.1584
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2247: real time    2.2456

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3601810E-04  (-0.4908285E-04)
 number of electron     895.9999914 magnetization 
 augmentation part      199.6482743 magnetization 

  free energy =  -0.143868109981E+04  energy without entropy=  -0.143856884220E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5605: real time    0.5610
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16937.99948-17192.25516-17261.98253  -240.68874  -416.71839  -203.29767
  Hartree  2731.28800  2656.22609  2446.58591  -145.89989  -376.61378  -170.55818
  E(xc)   -3988.65784 -3988.57375 -3993.04232    -1.53885    -0.85576     0.88687
  Local    1909.75579  2236.66810  2521.91894   388.77988   797.85209   372.24552
  n-local -2678.11120 -2678.11120 -2678.11120     0.00000     0.00000     0.00000
  augment  1408.89695  1408.89695  1408.89695     0.00000     0.00000     0.00000
  Kinetic 10495.61780 10493.66428 10503.55457     1.08232     3.01007    -0.39717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.84146   -39.11617   -27.81115     1.73472     6.67423    -1.12062
  in kB     -24.74992   -27.78649   -19.75588     1.23227     4.74110    -0.79604
  external pressure =      -24.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -5.48 kB
  Total+kin.    -8.343      -8.420       0.318       2.990       6.545      -1.272


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.68109981 eV

  energy  without entropy=    -1438.56884220  energy(sigma->0) =    -1438.64368061
 
 d Force =-0.2455373E+00[-0.376E+00,-0.115E+00]  d Energy =-0.2457905E+00 0.253E-03
 d Force =-0.4627872E+01[-0.683E+01,-0.243E+01]  d Ewald  =-0.4628437E+01 0.565E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.681100  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.282412 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5308: real time    0.6188
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36886.08 KBytes
  max/ min on nodes  :       4641.33       4571.58

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3477: real time   15.6743


--------------------------------------- Iteration   4501(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0836
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7378: real time    3.7382
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8657: real time    3.9103

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2619687E+00  (-0.5915174E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6619304 magnetization 

  free energy =  -0.143841909510E+04  energy without entropy=  -0.143830760629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4501(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0644
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6499: real time    3.6502
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7893: real time    3.8106

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9279241E-02  (-0.9894400E-02)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6591221 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7739
  2.0923  1.9280  1.9280  1.8371  1.8371  1.1977  1.1977  1.1192  1.1192  1.0407
  0.7400  0.7400  0.5731  0.5731  0.5794  0.5794  0.6629  0.6629  0.4091  0.4091
  0.2600  0.2600  0.5445  0.5445  0.5328  0.2745  0.3151  0.3321  0.3321  0.4273
  0.4273  0.3669  0.3893  0.4270  0.4270

  free energy =  -0.143842837434E+04  energy without entropy=  -0.143831704296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4501(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1030
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4260: real time    3.4263
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5564: real time    3.6239

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3971430E-03  (-0.5261258E-03)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6600450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7764
  2.0697  1.9758  1.9758  1.8869  1.5952  1.3221  1.3221  1.1731  1.1731  1.0518
  0.7452  0.7452  0.8056  0.6115  0.6115  0.6106  0.6106  0.4690  0.4690  0.4092
  0.4092  0.2723  0.2723  0.5503  0.5503  0.5551  0.2721  0.3166  0.3360  0.3360
  0.4323  0.4323  0.3606  0.4035  0.4035  0.4156

  free energy =  -0.143842877148E+04  energy without entropy=  -0.143831729808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4501(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0631
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2046: real time    2.2049
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2678: real time    2.2960

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1071810E-04  (-0.5522619E-04)
 number of electron     895.9999844 magnetization 
 augmentation part      199.6600450 magnetization 

  free energy =  -0.143842878220E+04  energy without entropy=  -0.143831745871E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5620: real time    0.5624
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16920.00278-17187.79491-17280.07005  -238.76499  -432.53938  -221.38320
  Hartree  2741.20707  2661.84137  2435.46803  -145.34382  -384.63941  -182.37940
  E(xc)   -3989.02116 -3988.95473 -3993.48144    -1.58842    -0.78004     0.81338
  Local    1882.86991  2227.25212  2551.71915   385.85021   821.50087   401.85479
  n-local -2678.73823 -2678.73823 -2678.73823     0.00000     0.00000     0.00000
  augment  1408.83959  1408.83959  1408.83959     0.00000     0.00000     0.00000
  Kinetic 10496.75486 10495.21814 10505.34533     1.76620     2.90945    -0.28167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.72220   -37.96811   -26.54909     1.91918     6.45149    -1.37611
  in kB     -23.95484   -26.97096   -18.85936     1.36331     4.58287    -0.97753
  external pressure =      -23.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.65 kB
  Total+kin.    -7.525      -7.718       1.301       3.173       6.458      -1.474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.42878220 eV

  energy  without entropy=    -1438.31745871  energy(sigma->0) =    -1438.39167437
 
 d Force =-0.2519893E+00[-0.384E+00,-0.120E+00]  d Energy =-0.2523176E+00 0.328E-03
 d Force =-0.4369285E+01[-0.656E+01,-0.218E+01]  d Ewald  =-0.4369987E+01 0.701E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.428782  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.030095 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5236: real time    0.5950
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36882.14 KBytes
  max/ min on nodes  :       4637.39       4572.28

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4301: real time   15.7382


--------------------------------------- Iteration   4502(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7635: real time    3.7638
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    3.8897: real time    3.9162

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2723823E+00  (-0.5953056E-02)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6764916 magnetization 

  free energy =  -0.143815638920E+04  energy without entropy=  -0.143804939640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4502(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6235: real time    3.6238
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7623: real time    3.7836

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9426510E-02  (-0.1001273E-01)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6727624 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7755
  2.0832  1.9829  1.9829  1.9185  1.6273  1.6273  1.2154  1.2154  1.0390  1.0390
  0.7806  0.7806  0.7974  0.7974  0.8153  0.5875  0.5875  0.1653  0.6012  0.6012
  0.4849  0.4849  0.4120  0.4120  0.2725  0.2725  0.4955  0.4955  0.3556  0.3556
  0.4314  0.4314  0.3294  0.3294  0.4329  0.4329  0.3931  0.4005

  free energy =  -0.143816581571E+04  energy without entropy=  -0.143805872998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4502(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0812
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3521: real time    3.3524
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4849: real time    3.5313

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4234934E-03  (-0.5233353E-03)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6735445 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.0957  1.9885  1.9885  1.8347  1.6654  1.6654  1.2624  1.1566  1.1566  0.9120
  0.9120  0.7586  0.7586  0.8774  0.8491  0.6143  0.6143  0.5295  0.5295  0.6611
  0.6611  0.1841  0.4454  0.4454  0.3772  0.3772  0.2344  0.5217  0.5217  0.2944
  0.2944  0.4301  0.4301  0.3268  0.3268  0.3972  0.3972  0.3916  0.4059

  free energy =  -0.143816623920E+04  energy without entropy=  -0.143805922363E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4502(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0633
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.1895: real time    2.1897
       DOS:  cpu time    0.0019: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time    2.2602: real time    2.2872

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3705704E-04  (-0.5513388E-04)
 number of electron     895.9999669 magnetization 
 augmentation part      199.6735445 magnetization 

  free energy =  -0.143816627626E+04  energy without entropy=  -0.143805919543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5589: real time    0.5593
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16903.37671-17183.13649-17297.21266  -235.81054  -448.52800  -239.98251
  Hartree  2750.10211  2666.66302  2425.50914  -144.62449  -392.48938  -194.36396
  E(xc)   -3989.38210 -3989.33454 -3993.89936    -1.65718    -0.70023     0.72852
  Local    1858.36720  2218.57050  2579.33125   381.81287   845.15423   432.15036
  n-local -2679.39080 -2679.39080 -2679.39080     0.00000     0.00000     0.00000
  augment  1408.80157  1408.80157  1408.80157     0.00000     0.00000     0.00000
  Kinetic 10498.00872 10496.62027 10507.20215     2.43867     2.81354    -0.17043
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.50148   -36.83795   -25.29019     2.15933     6.25016    -1.63802
  in kB     -23.08769   -26.16814   -17.96509     1.53390     4.43985    -1.16358
  external pressure =      -22.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -3.79 kB
  Total+kin.    -6.633      -7.012       2.263       3.384       6.386      -1.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.16627626 eV

  energy  without entropy=    -1438.05919543  energy(sigma->0) =    -1438.13058265
 
 d Force =-0.2619250E+00[-0.395E+00,-0.129E+00]  d Energy =-0.2625059E+00 0.581E-03
 d Force =-0.4141307E+01[-0.632E+01,-0.196E+01]  d Ewald  =-0.4142182E+01 0.875E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1476


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.166276  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.767589 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5354: real time    0.6392
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36881.30 KBytes
  max/ min on nodes  :       4640.48       4567.78

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3426: real time   15.7278


--------------------------------------- Iteration   4503(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0628
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7566: real time    3.7569
       DOS:  cpu time    0.0020: real time    0.0033
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8834: real time    3.9108

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2852400E+00  (-0.5975010E-02)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6905059 magnetization 

  free energy =  -0.143788099918E+04  energy without entropy=  -0.143778170726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4503(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0682
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6511: real time    3.6514
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7915: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9551115E-02  (-0.1012748E-01)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6852828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.1893  2.1893  1.8062  1.8062  1.3411  1.1178  1.1178  1.1145  1.1145  0.9230
  0.9230  0.8596  0.6732  0.6732  0.1598  0.7049  0.7049  0.4818  0.4818  0.5921
  0.5921  0.4326  0.4326  0.2669  0.2669  0.2862  0.4181  0.4181  0.3567  0.3567
  0.3718  0.4686  0.4686  0.4424  0.4424  0.4331

  free energy =  -0.143789055030E+04  energy without entropy=  -0.143779096731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4503(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0642
    SETDIJ:  cpu time    0.0252: real time    0.0285
     EDDAV:  cpu time    3.3475: real time    3.3478
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4773: real time    3.5104

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.4161715E-03  (-0.5642356E-03)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6869592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  2.1607  2.1607  1.7795  1.7795  1.3782  1.1110  1.1110  1.1385  1.1385  0.9889
  0.9889  0.8698  0.6524  0.6524  0.1446  0.7158  0.4956  0.4956  0.6303  0.6303
  0.4394  0.4394  0.2591  0.2591  0.5563  0.5563  0.3960  0.3960  0.2874  0.3352
  0.3352  0.4804  0.4804  0.3752  0.4230  0.4230  0.4164

  free energy =  -0.143789096647E+04  energy without entropy=  -0.143779180352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4503(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0816
    SETDIJ:  cpu time    0.0257: real time    0.0260
     EDDAV:  cpu time    2.2734: real time    2.2737
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3618: real time    2.3835

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3613555E-04  (-0.6485717E-04)
 number of electron     895.9999608 magnetization 
 augmentation part      199.6869592 magnetization 

  free energy =  -0.143789100260E+04  energy without entropy=  -0.143779183059E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16888.30965-17178.24265-17313.23872  -231.75607  -464.51526  -258.91578
  Hartree  2758.10760  2671.35920  2416.60129  -143.50508  -400.38975  -206.48247
  E(xc)   -3989.74043 -3989.71366 -3994.29587    -1.74084    -0.61606     0.63586
  Local    1836.34190  2209.94407  2604.81341   376.34631   868.90032   462.93444
  n-local -2680.09889 -2680.09889 -2680.09889     0.00000     0.00000     0.00000
  augment  1408.78162  1408.78162  1408.78162     0.00000     0.00000     0.00000
  Kinetic 10499.42710 10497.86538 10509.07342     3.07620     2.71765    -0.09743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.12223   -35.73641   -23.99523     2.42051     6.09689    -1.92538
  in kB     -22.10793   -25.38565   -17.04521     1.71943     4.33098    -1.36771
  external pressure =      -21.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.90 kB
  Total+kin.    -5.628      -6.307       3.226       3.599       6.346      -1.968


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.89100260 eV

  energy  without entropy=    -1437.79183059  energy(sigma->0) =    -1437.85794527
 
 d Force =-0.2748448E+00[-0.409E+00,-0.141E+00]  d Energy =-0.2752737E+00 0.429E-03
 d Force =-0.3933798E+01[-0.610E+01,-0.177E+01]  d Ewald  =-0.3934843E+01 0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1100


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.891003  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.492315 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5410: real time    0.6640
    FEWALD:  cpu time    0.0076: real time    0.0079

 real space projection operators:
  total allocation   :      36885.23 KBytes
  max/ min on nodes  :       4641.19       4566.52

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4730: real time   15.7925


--------------------------------------- Iteration   4504(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0814
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7765: real time    3.7769
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9040: real time    3.9497

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2998607E+00  (-0.6155911E-02)
 number of electron     895.9999810 magnetization 
 augmentation part      199.7033450 magnetization 

  free energy =  -0.143759110572E+04  energy without entropy=  -0.143750234382E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4504(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0647
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6884: real time    3.6887
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8192: real time    3.8488

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9622784E-02  (-0.1027033E-01)
 number of electron     895.9999809 magnetization 
 augmentation part      199.7003128 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7570
  2.1970  2.1970  1.7977  1.7977  1.2390  1.2390  1.2098  1.1638  1.1638  1.0879
  1.0879  0.8791  0.8223  0.6486  0.6486  0.6725  0.6725  0.6496  0.5904  0.5904
  0.1971  0.1971  0.4188  0.4188  0.4410  0.4410  0.2795  0.2795  0.2706  0.4398
  0.4398  0.4600  0.4600  0.4151  0.4151  0.3539  0.3766  0.3766  0.4866

  free energy =  -0.143760072850E+04  energy without entropy=  -0.143751224834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4504(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0628
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3417: real time    3.3420
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4789: real time    3.4997

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4197640E-03  (-0.5478364E-03)
 number of electron     895.9999809 magnetization 
 augmentation part      199.6994012 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.1543  2.1543  1.7145  1.7145  1.4598  1.4039  1.2438  1.2438  1.0212  1.0212
  0.8415  0.7051  0.7051  0.7425  0.1310  0.5855  0.5855  0.1688  0.4545  0.4545
  0.6102  0.5328  0.5328  0.4415  0.4415  0.2935  0.3398  0.3398  0.4418  0.4418
  0.4064  0.4064  0.4238  0.3555  0.3555

  free energy =  -0.143760114827E+04  energy without entropy=  -0.143751259552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4504(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0737
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3060: real time    2.3063
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3682: real time    2.4072

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3079684E-04  (-0.7188437E-04)
 number of electron     895.9999809 magnetization 
 augmentation part      199.6994012 magnetization 

  free energy =  -0.143760117907E+04  energy without entropy=  -0.143751271994E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5630: real time    0.5634
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16874.98811-17173.06981-17327.99684  -226.54601  -480.32798  -277.98752
  Hartree  2764.83271  2675.14778  2409.36422  -141.86757  -408.08507  -218.63719
  E(xc)   -3990.10802 -3990.10292 -3994.67923    -1.83418    -0.53611     0.54634
  Local    1817.29016  2202.07857  2627.33789   369.29067   892.24454   494.01025
  n-local -2680.80932 -2680.80932 -2680.80932     0.00000     0.00000     0.00000
  augment  1408.73989  1408.73989  1408.73989     0.00000     0.00000     0.00000
  Kinetic 10500.97701 10498.94956 10510.90824     3.66373     2.63821    -0.11794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.69716   -34.69773   -22.76662     2.70665     5.93358    -2.18606
  in kB     -21.09562   -24.64782   -16.17245     1.92269     4.21497    -1.55288
  external pressure =      -20.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -2.03 kB
  Total+kin.    -4.589      -5.625       4.118       3.821       6.297      -2.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.60117907 eV

  energy  without entropy=    -1437.51271994  energy(sigma->0) =    -1437.57169269
 
 d Force =-0.2896841E+00[-0.424E+00,-0.155E+00]  d Energy =-0.2898235E+00 0.139E-03
 d Force =-0.3735108E+01[-0.589E+01,-0.158E+01]  d Ewald  =-0.3736283E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.601179  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.202492 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5385: real time    0.6203
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4637.81       4568.34

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5422: real time   15.8432


--------------------------------------- Iteration   4505(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0637
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7763: real time    3.7766
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9033: real time    3.9304

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3166614E+00  (-0.7455735E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7136060 magnetization 

  free energy =  -0.143728448689E+04  energy without entropy=  -0.143720795629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4505(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0634
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6702: real time    3.6705
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8081: real time    3.8284

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1059563E-01  (-0.1130939E-01)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7129949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.1680  2.1680  1.7232  1.7232  1.6774  1.3044  1.3044  1.2505  1.0106  1.0106
  0.9349  0.9349  0.8347  0.1224  0.5855  0.5855  0.6896  0.6778  0.1679  0.4622
  0.4622  0.4343  0.4343  0.5134  0.5134  0.5045  0.4699  0.4699  0.4234  0.4234
  0.3106  0.3106  0.3237  0.3460  0.3460  0.4351  0.4186

  free energy =  -0.143729508252E+04  energy without entropy=  -0.143721874568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4505(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0753
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4346: real time    3.4348
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5688: real time    3.6045

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5097136E-03  (-0.6267192E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7113968 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.1670  2.1670  1.7393  1.7393  1.6911  1.3061  1.3061  1.2678  1.1054  1.1054
  0.9814  0.9814  0.8360  0.1218  0.6235  0.6235  0.1714  0.7023  0.6771  0.4664
  0.4664  0.4234  0.4234  0.5079  0.5079  0.5112  0.5112  0.2949  0.3363  0.3363
  0.3736  0.3736  0.3884  0.3884  0.4377  0.4377  0.4150  0.4334

  free energy =  -0.143729559223E+04  energy without entropy=  -0.143721886373E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4505(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0696
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3100: real time    2.3102
       DOS:  cpu time    0.0022: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3857: real time    2.4081

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2864258E-04  (-0.7725609E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.7113968 magnetization 

  free energy =  -0.143729562088E+04  energy without entropy=  -0.143721922376E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16863.59743-17167.57188-17341.35553  -220.14084  -495.79197  -296.98810
  Hartree  2770.29595  2678.85866  2403.40406  -139.92451  -415.54227  -230.65781
  E(xc)   -3990.47496 -3990.50634 -3995.03800    -1.93597    -0.45974     0.45217
  Local    1801.38350  2194.05124  2647.20997   360.81784   915.03578   524.92671
  n-local -2681.59678 -2681.59678 -2681.59678     0.00000     0.00000     0.00000
  augment  1408.67218  1408.67218  1408.67218     0.00000     0.00000     0.00000
  Kinetic 10502.70866 10499.96360 10512.69595     4.18540     2.56966    -0.22037
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.24036   -33.76080   -21.63964     3.00192     5.81145    -2.48740
  in kB     -20.06077   -23.98226   -15.37190     2.13244     4.12821    -1.76695
  external pressure =      -19.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -1.20 kB
  Total+kin.    -3.527      -4.989       4.910       4.039       6.274      -2.556


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.29562088 eV

  energy  without entropy=    -1437.21922376  energy(sigma->0) =    -1437.27015517
 
 d Force =-0.3056079E+00[-0.441E+00,-0.171E+00]  d Energy =-0.3055582E+00-0.498E-04
 d Force =-0.3528851E+01[-0.566E+01,-0.140E+01]  d Ewald  =-0.3530109E+01 0.126E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.295621  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.896933 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5346: real time    0.6160
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36880.45 KBytes
  max/ min on nodes  :       4638.09       4569.61

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6210: real time   15.9015


--------------------------------------- Iteration   4506(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0719
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.7782: real time    3.7785
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9091: real time    3.9395

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3330203E+00  (-0.7210063E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.7273223 magnetization 

  free energy =  -0.143696257195E+04  energy without entropy=  -0.143689763215E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4506(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.1257
    SETDIJ:  cpu time    0.0265: real time    0.0267
     EDDAV:  cpu time    3.6632: real time    3.6636
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8126: real time    3.8847

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1105721E-01  (-0.1171533E-01)
 number of electron     896.0000342 magnetization 
 augmentation part      199.7245871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1631  2.1631  1.8351  1.7371  1.6017  1.6017  1.1930  1.1930  1.0512  1.0512
  0.9625  0.8043  0.8043  0.6801  0.6801  0.1520  0.6639  0.5311  0.5311  0.1996
  0.4586  0.4586  0.5766  0.5766  0.4353  0.4353  0.4815  0.3429  0.3429  0.3133
  0.3408  0.3408  0.4247  0.3768  0.3945

  free energy =  -0.143697362916E+04  energy without entropy=  -0.143690900864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4506(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0654
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5348: real time    3.5351
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6633: real time    3.6954

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4495154E-03  (-0.6871900E-03)
 number of electron     896.0000342 magnetization 
 augmentation part      199.7265300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1600  2.1600  1.8099  1.8099  1.5994  1.5994  1.1878  1.1878  1.0474  1.0474
  0.9642  0.8388  0.8388  0.6878  0.6878  0.1764  0.1764  0.5422  0.5422  0.6651
  0.6093  0.6093  0.4291  0.4291  0.4759  0.4759  0.4715  0.4715  0.3337  0.3337
  0.3205  0.3521  0.3521  0.3671  0.4025  0.4025

  free energy =  -0.143697407868E+04  energy without entropy=  -0.143690939971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4506(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0600
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3385: real time    2.3387
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4088: real time    2.4267

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2193882E-04  (-0.8260210E-04)
 number of electron     896.0000342 magnetization 
 augmentation part      199.7265300 magnetization 

  free energy =  -0.143697410062E+04  energy without entropy=  -0.143690939255E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5688: real time    0.5692
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16854.31578-17161.69786-17353.20579  -212.51970  -510.73611  -315.69833
  Hartree  2774.32958  2682.59964  2399.25462  -137.45801  -422.71696  -242.73187
  E(xc)   -3990.83016 -3990.91301 -3995.36901    -2.04243    -0.38824     0.36032
  Local    1789.06179  2185.80092  2663.87197   350.68860   937.05311   555.71222
  n-local -2682.42728 -2682.42728 -2682.42728     0.00000     0.00000     0.00000
  augment  1408.60324  1408.60324  1408.60324     0.00000     0.00000     0.00000
  Kinetic 10504.56635 10500.92140 10514.41404     4.63103     2.50992    -0.41872
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.64375   -32.74444   -20.48969     3.29949     5.72172    -2.77638
  in kB     -18.92660   -23.26028   -14.55502     2.34382     4.06447    -1.97222
  external pressure =      -18.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -0.31 kB
  Total+kin.    -2.367      -4.268       5.690       4.251       6.270      -2.884


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.97410062 eV

  energy  without entropy=    -1436.90939255  energy(sigma->0) =    -1436.95253126
 
 d Force =-0.3212644E+00[-0.456E+00,-0.187E+00]  d Energy =-0.3215203E+00 0.256E-03
 d Force =-0.3303929E+01[-0.541E+01,-0.120E+01]  d Ewald  =-0.3305226E+01 0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0785: real time    0.1123


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.974101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.575413 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5327: real time    0.6049
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36884.67 KBytes
  max/ min on nodes  :       4636.97       4570.73

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7646: real time   16.0983


--------------------------------------- Iteration   4507(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0645
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7906: real time    3.7909
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9167: real time    3.9457

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3471949E+00  (-0.6611772E-02)
 number of electron     896.0000506 magnetization 
 augmentation part      199.7427636 magnetization 

  free energy =  -0.143662688381E+04  energy without entropy=  -0.143657243527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4507(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0600: real time    0.1058
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6406: real time    3.6409
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7951: real time    3.8420

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1092321E-01  (-0.1165255E-01)
 number of electron     896.0000506 magnetization 
 augmentation part      199.7364571 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7902
  2.1379  2.1379  1.9936  1.8115  1.6196  1.6196  1.1980  1.1980  1.0729  1.0729
  0.8492  0.8492  0.8621  0.8621  0.7476  0.7476  0.5531  0.5531  0.1901  0.1901
  0.4698  0.4698  0.5722  0.5722  0.6108  0.5712  0.2540  0.4139  0.4139  0.4801
  0.3777  0.3777  0.3186  0.3430  0.3430  0.3680  0.3958  0.4108

  free energy =  -0.143663780702E+04  energy without entropy=  -0.143658322513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4507(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0507: real time    0.0695
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4922: real time    3.4926
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6378: real time    3.6577

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3941824E-03  (-0.6802781E-03)
 number of electron     896.0000506 magnetization 
 augmentation part      199.7382266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.1493  2.1493  1.9623  1.8351  1.6723  1.6723  1.2282  1.2282  1.0588  1.0588
  0.8755  0.8755  0.8441  0.8441  0.7857  0.7857  0.1913  0.1913  0.5520  0.5520
  0.4716  0.4716  0.5948  0.5948  0.6082  0.4426  0.4426  0.2851  0.3790  0.3790
  0.3248  0.3248  0.3186  0.4796  0.4709  0.4140  0.4140  0.3697  0.3883

  free energy =  -0.143663820120E+04  energy without entropy=  -0.143658371191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4507(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0617
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3489: real time    2.3491
       DOS:  cpu time    0.0017: real time    0.0063
    --------------------------------------------
      LOOP:  cpu time    2.4195: real time    2.4429

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3561030E-04  (-0.7979201E-04)
 number of electron     896.0000506 magnetization 
 augmentation part      199.7382266 magnetization 

  free energy =  -0.143663823681E+04  energy without entropy=  -0.143658382899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5687: real time    0.5691
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0470
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16847.31124-17155.39633-17363.46079  -203.68388  -524.99943  -333.89542
  Hartree  2776.80203  2685.35899  2396.42001  -134.67645  -429.41734  -254.17901
  E(xc)   -3991.17025 -3991.32702 -3995.67296    -2.14974    -0.32999     0.28113
  Local    1780.47391  2178.10851  2677.58207   339.12440   957.83430   585.46898
  n-local -2683.30704 -2683.30704 -2683.30704     0.00000     0.00000     0.00000
  augment  1408.52645  1408.52645  1408.52645     0.00000     0.00000     0.00000
  Kinetic 10506.50309 10501.87996 10516.05466     5.00247     2.47929    -0.73236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.11453   -31.78797   -19.48907     3.61680     5.56683    -3.05667
  in kB     -17.84031   -22.58085   -13.84422     2.56922     3.95444    -2.17133
  external pressure =      -18.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      0.51 kB
  Total+kin.    -1.253      -3.560       6.335       4.468       6.216      -3.221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.63823681 eV

  energy  without entropy=    -1436.58382899  energy(sigma->0) =    -1436.62010087
 
 d Force =-0.3357521E+00[-0.471E+00,-0.201E+00]  d Energy =-0.3358638E+00 0.112E-03
 d Force =-0.3050106E+01[-0.513E+01,-0.967E+00]  d Ewald  =-0.3051341E+01 0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.2438


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.638237  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.239549 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5325: real time    0.6122
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36879.47 KBytes
  max/ min on nodes  :       4635.70       4572.84

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.7364: real time   16.1606


--------------------------------------- Iteration   4508(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0848
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7549: real time    3.7553
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0630: real time    0.0632
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8845: real time    3.9336

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3579530E+00  (-0.5839256E-02)
 number of electron     896.0000583 magnetization 
 augmentation part      199.7531001 magnetization 

  free energy =  -0.143628024821E+04  energy without entropy=  -0.143623350833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4508(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0619
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6390: real time    3.6394
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.7967

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1006805E-01  (-0.1076948E-01)
 number of electron     896.0000583 magnetization 
 augmentation part      199.7507190 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.0995  1.9686  1.9686  1.9265  1.3960  1.2182  1.2182  1.0258  1.0258  1.0496
  1.0496  0.8533  0.8533  0.7199  0.4679  0.4679  0.6349  0.6349  0.5485  0.5485
  0.2024  0.2024  0.5875  0.5875  0.3759  0.3759  0.2866  0.3364  0.3364  0.4674
  0.4674  0.4441  0.3896  0.3896  0.3686  0.3073

  free energy =  -0.143629031626E+04  energy without entropy=  -0.143624367702E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4508(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0610
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.3980: real time    3.3984
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5303: real time    3.5553

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3882092E-03  (-0.5851520E-03)
 number of electron     896.0000583 magnetization 
 augmentation part      199.7516470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1042  1.9719  1.9719  1.9017  1.4554  1.1782  1.1782  1.2238  1.2238  1.0076
  1.0076  0.8468  0.8468  0.7437  0.6300  0.6300  0.4676  0.4676  0.5504  0.5504
  0.2027  0.2027  0.5796  0.5796  0.5231  0.3826  0.3826  0.2863  0.3332  0.3332
  0.3226  0.4445  0.4445  0.3591  0.4235  0.4235  0.4030

  free energy =  -0.143629070447E+04  energy without entropy=  -0.143624404802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4508(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0676: real time    0.1003
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3070: real time    2.3073
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4023: real time    2.4356

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2014347E-04  (-0.6498280E-04)
 number of electron     896.0000583 magnetization 
 augmentation part      199.7516470 magnetization 

  free energy =  -0.143629072461E+04  energy without entropy=  -0.143624419136E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16842.74013-17148.61681-17372.05733  -193.66106  -538.43207  -351.35576
  Hartree  2777.98324  2688.23211  2394.85670  -131.24202  -435.67287  -265.13803
  E(xc)   -3991.49207 -3991.75040 -3995.94486    -2.25588    -0.28361     0.20411
  Local    1775.56804  2169.86968  2688.43370   325.80036   977.34877   614.04684
  n-local -2684.22342 -2684.22342 -2684.22342     0.00000     0.00000     0.00000
  augment  1408.43054  1408.43054  1408.43054     0.00000     0.00000     0.00000
  Kinetic 10508.48422 10502.84792 10517.57875     5.29653     2.47777    -1.13895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.62104   -30.84184   -18.55739     3.93793     5.43800    -3.38179
  in kB     -16.77940   -21.90876   -13.18239     2.79734     3.86293    -2.40228
  external pressure =      -17.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      1.30 kB
  Total+kin.    -0.165      -2.829       6.901       4.682       6.175      -3.603


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.29072461 eV

  energy  without entropy=    -1436.24419136  energy(sigma->0) =    -1436.27521353
 
 d Force =-0.3475380E+00[-0.481E+00,-0.214E+00]  d Energy =-0.3475122E+00-0.258E-04
 d Force =-0.2752982E+01[-0.481E+01,-0.694E+00]  d Ewald  =-0.2754093E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1209


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.290725  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.892037 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5416: real time    0.6188
    FEWALD:  cpu time    0.0080: real time    0.0095

 real space projection operators:
  total allocation   :      36878.20 KBytes
  max/ min on nodes  :       4635.42       4573.27

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5436: real time   15.8454


--------------------------------------- Iteration   4509(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0748
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7849: real time    3.7853
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9142: real time    3.9518

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3647263E+00  (-0.5932558E-02)
 number of electron     896.0000551 magnetization 
 augmentation part      199.7666193 magnetization 

  free energy =  -0.143592597817E+04  energy without entropy=  -0.143588472123E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4509(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0659
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6375: real time    3.6379
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0622
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7798: real time    3.8023

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9446793E-02  (-0.1013544E-01)
 number of electron     896.0000551 magnetization 
 augmentation part      199.7605561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.0316  2.0316  1.9652  1.9652  1.3752  1.3752  1.3831  1.3085  1.3085  1.0462
  1.0462  0.8295  0.8295  0.8337  0.7271  0.7271  0.6378  0.6378  0.4680  0.4680
  0.5771  0.5771  0.5204  0.5204  0.2057  0.2057  0.5058  0.3824  0.3824  0.4528
  0.3665  0.3665  0.2884  0.3178  0.3178  0.4121  0.3950  0.3576  0.3576

  free energy =  -0.143593542496E+04  energy without entropy=  -0.143589445168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4509(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0920
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2796: real time    3.2800
       DOS:  cpu time    0.0019: real time    0.0044
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4316: real time    3.4682

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3678712E-03  (-0.5204000E-03)
 number of electron     896.0000551 magnetization 
 augmentation part      199.7627764 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7845
  2.1239  1.9581  1.9581  1.9136  1.5066  1.5066  1.2802  1.0353  1.0210  1.0210
  0.8810  0.8810  0.6447  0.6447  0.6767  0.6767  0.6684  0.5872  0.5872  0.4779
  0.4779  0.2141  0.2141  0.4100  0.4100  0.3683  0.3683  0.3321  0.3321  0.2913
  0.4412  0.4412  0.3323  0.3716  0.4032

  free energy =  -0.143593579284E+04  energy without entropy=  -0.143589480551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4509(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0924
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    2.2482: real time    2.2489
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3319: real time    2.3685

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3462307E-04  (-0.5492353E-04)
 number of electron     896.0000551 magnetization 
 augmentation part      199.7627764 magnetization 

  free energy =  -0.143593582746E+04  energy without entropy=  -0.143589492124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5649: real time    0.5653
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16840.73831-17141.31257-17378.95441  -182.50602  -550.90050  -367.86202
  Hartree  2777.40278  2690.70477  2394.76555  -127.39260  -441.65111  -275.56341
  E(xc)   -3991.78359 -3992.18582 -3996.19223    -2.36170    -0.25061     0.13915
  Local    1774.94418  2161.48951  2696.10463   310.98440   995.58671   641.25943
  n-local -2685.19039 -2685.19039 -2685.19039     0.00000     0.00000     0.00000
  augment  1408.29623  1408.29623  1408.29623     0.00000     0.00000     0.00000
  Kinetic 10510.39953 10503.88304 10519.02576     5.54528     2.50313    -1.65360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.30105   -29.94671   -17.77634     4.26935     5.28762    -3.68046
  in kB     -15.84173   -21.27289   -12.62757     3.03277     3.75611    -2.61444
  external pressure =      -16.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.01 kB
  Total+kin.     0.801      -2.103       7.331       4.897       6.114      -3.974


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93582746 eV

  energy  without entropy=    -1435.89492124  energy(sigma->0) =    -1435.92219205
 
 d Force =-0.3545911E+00[-0.487E+00,-0.222E+00]  d Energy =-0.3548972E+00 0.306E-03
 d Force =-0.2407909E+01[-0.444E+01,-0.372E+00]  d Ewald  =-0.2408807E+01 0.897E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.935827  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.537140 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5344: real time    0.6144
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36878.20 KBytes
  max/ min on nodes  :       4637.67       4570.88

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4367: real time   15.7677


--------------------------------------- Iteration   4510(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0960
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.8056: real time    3.8059
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9321: real time    3.9918

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3675544E+00  (-0.6379184E-02)
 number of electron     896.0000475 magnetization 
 augmentation part      199.7742259 magnetization 

  free energy =  -0.143556823846E+04  energy without entropy=  -0.143553169292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4510(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6574: real time    3.6577
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8222

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9711282E-02  (-0.1039785E-01)
 number of electron     896.0000475 magnetization 
 augmentation part      199.7724428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1421  1.9588  1.9588  1.8639  1.5635  1.5635  1.2677  1.0844  1.0844  0.9673
  0.9673  1.0226  0.7218  0.7218  0.6621  0.6621  0.6757  0.5822  0.5822  0.4742
  0.4742  0.2092  0.2092  0.5288  0.4461  0.4461  0.3373  0.3373  0.3879  0.3879
  0.3378  0.3378  0.3214  0.3587  0.4328  0.4328  0.4043

  free energy =  -0.143557794975E+04  energy without entropy=  -0.143554130457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4510(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0900
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4435: real time    3.4438
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5919: real time    3.6287

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3901603E-03  (-0.5431105E-03)
 number of electron     896.0000475 magnetization 
 augmentation part      199.7728422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.0826  1.9934  1.9934  1.8725  1.5939  1.5939  1.2294  1.1014  1.1014  1.0448
  0.9567  0.9567  0.8205  0.8205  0.6888  0.6532  0.6532  0.5864  0.5864  0.1902
  0.1902  0.4742  0.4742  0.3595  0.3595  0.5028  0.5028  0.4544  0.4544  0.3806
  0.3806  0.3315  0.3315  0.4217  0.4217  0.3242  0.3575  0.4020

  free energy =  -0.143557833991E+04  energy without entropy=  -0.143554145156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4510(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0726
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2237: real time    2.2241
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3012: real time    2.3245

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3147456E-04  (-0.5269846E-04)
 number of electron     896.0000475 magnetization 
 augmentation part      199.7728422 magnetization 

  free energy =  -0.143557837138E+04  energy without entropy=  -0.143554157751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0417
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16841.41655-17133.44694-17384.12847  -170.30449  -562.29414  -383.20811
  Hartree  2775.15306  2693.09070  2396.22399  -123.15066  -446.75919  -285.05742
  E(xc)   -3992.03535 -3992.62182 -3996.40904    -2.46044    -0.23391     0.08579
  Local    1778.62592  2152.58085  2700.47863   294.79834  1011.81964   666.43399
  n-local -2686.15344 -2686.15344 -2686.15344     0.00000     0.00000     0.00000
  augment  1408.16172  1408.16172  1408.16172     0.00000     0.00000     0.00000
  Kinetic 10512.19051 10504.94458 10520.37228     5.71246     2.55086    -2.25831
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.10562   -29.07583   -17.08581     4.59521     5.08326    -4.00407
  in kB     -14.99255   -20.65425   -12.13705     3.26425     3.61094    -2.84432
  external pressure =      -15.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.66 kB
  Total+kin.     1.678      -1.363       7.669       5.103       6.011      -4.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.57837138 eV

  energy  without entropy=    -1435.54157751  energy(sigma->0) =    -1435.56610676
 
 d Force =-0.3568705E+00[-0.489E+00,-0.225E+00]  d Energy =-0.3574561E+00 0.586E-03
 d Force =-0.2012713E+01[-0.403E+01, 0.238E-02]  d Ewald  =-0.2013306E+01 0.593E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1516


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.578371  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.179684 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5351: real time    0.7345
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36872.86 KBytes
  max/ min on nodes  :       4636.55       4570.31

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5584: real time   16.0504


--------------------------------------- Iteration   4511(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.1033
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.8085: real time    3.8101
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9349: real time    4.0015

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3642659E+00  (-0.5447024E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7849545 magnetization 

  free energy =  -0.143521407401E+04  energy without entropy=  -0.143518103330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4511(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0905
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6413: real time    3.6417
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8267

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9251834E-02  (-0.9912542E-02)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7831909 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.2583  1.9345  1.9345  1.6157  1.6157  1.4159  1.4159  1.1593  1.1593  0.8825
  0.8825  0.8319  0.6689  0.6689  0.6681  0.5978  0.5978  0.4992  0.4992  0.5211
  0.5211  0.2308  0.2308  0.4618  0.4618  0.5099  0.2771  0.2771  0.3806  0.3806
  0.3551  0.3551  0.3321  0.4128  0.3951

  free energy =  -0.143522332585E+04  energy without entropy=  -0.143519037809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4511(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0623
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5180: real time    3.5183
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6470: real time    3.6752

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4270487E-03  (-0.5119151E-03)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7830005 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7843
  2.2653  1.9408  1.9408  1.5229  1.5229  1.4993  1.4993  1.2121  1.2121  0.9337
  0.9337  0.8577  0.6191  0.6191  0.6762  0.6762  0.6122  0.6122  0.5033  0.5033
  0.1952  0.5143  0.5143  0.4330  0.4330  0.2803  0.2803  0.3122  0.3122  0.3828
  0.3828  0.4815  0.3505  0.3797  0.4099  0.4099

  free energy =  -0.143522375290E+04  energy without entropy=  -0.143519101890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4511(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0661
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2371: real time    2.2374
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3107: real time    2.3317

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1372102E-04  (-0.5475494E-04)
 number of electron     896.0000317 magnetization 
 augmentation part      199.7830005 magnetization 

  free energy =  -0.143522376662E+04  energy without entropy=  -0.143519078278E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5554: real time    0.5579
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16844.85290-17124.99447-17387.57351  -157.17253  -572.52349  -397.20502
  Hartree  2771.31447  2695.24291  2399.16398  -118.53900  -451.23212  -293.55807
  E(xc)   -3992.23714 -3993.04781 -3996.58262    -2.55172    -0.23237     0.04236
  Local    1786.69973  2143.36242  2701.71676   277.37828  1026.19215   689.30747
  n-local -2687.12749 -2687.12749 -2687.12749     0.00000     0.00000     0.00000
  augment  1408.04398  1408.04398  1408.04398     0.00000     0.00000     0.00000
  Kinetic 10513.82719 10506.04974 10521.62388     5.80868     2.62145    -2.92125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.96364   -28.10220   -16.36650     4.92371     4.82563    -4.33451
  in kB     -14.18134   -19.96263   -11.62608     3.49760     3.42793    -3.07905
  external pressure =      -15.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      3.33 kB
  Total+kin.     2.517      -0.520       8.002       5.307       5.866      -4.762


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.22376662 eV

  energy  without entropy=    -1435.19078278  energy(sigma->0) =    -1435.21277200
 
 d Force =-0.3542761E+00[-0.485E+00,-0.224E+00]  d Energy =-0.3546048E+00 0.329E-03
 d Force =-0.1571038E+01[-0.357E+01, 0.428E+00]  d Ewald  =-0.1571252E+01 0.214E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1732


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.223767  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.825079 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5348: real time    0.7435
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.77 KBytes
  max/ min on nodes  :       4636.41       4571.16

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6136: real time   16.1698


--------------------------------------- Iteration   4512(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0752
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7013: real time    3.7017
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8268: real time    3.8677

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3561948E+00  (-0.5062515E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.7949873 magnetization 

  free energy =  -0.143486755807E+04  energy without entropy=  -0.143483876029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4512(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1106
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6619: real time    3.6623
       DOS:  cpu time    0.0019: real time    0.0031
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7960: real time    3.8683

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8735611E-02  (-0.9451072E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.7943567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.2171  1.9476  1.9476  1.7325  1.7325  1.4934  1.3229  1.3229  1.1770  0.9465
  0.9465  0.9080  0.9080  0.6167  0.6167  0.6369  0.6369  0.6625  0.1936  0.5911
  0.4780  0.4780  0.4821  0.4821  0.4969  0.4969  0.2938  0.2938  0.2869  0.2869
  0.4053  0.4053  0.4618  0.3423  0.3611  0.4209  0.4209  0.4028

  free energy =  -0.143487629368E+04  energy without entropy=  -0.143484753062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4512(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0719
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4466: real time    3.4469
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5925: real time    3.6136

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3874807E-03  (-0.4846885E-03)
 number of electron     896.0000132 magnetization 
 augmentation part      199.7941519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2317  1.9518  1.9518  1.7321  1.7321  1.5102  1.3238  1.3238  1.0867  0.9648
  0.9648  0.9277  0.9277  0.6959  0.6959  0.6551  0.6551  0.6608  0.1976  0.4708
  0.4708  0.5594  0.4999  0.4999  0.4486  0.4486  0.2768  0.2768  0.2751  0.4149
  0.4149  0.3235  0.3235  0.4771  0.4771  0.3629  0.4278  0.3801  0.3965

  free energy =  -0.143487668116E+04  energy without entropy=  -0.143484824717E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4512(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0672
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1675: real time    2.1677
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2331: real time    2.2624

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2215279E-04  (-0.4591157E-04)
 number of electron     896.0000132 magnetization 
 augmentation part      199.7941519 magnetization 

  free energy =  -0.143487670331E+04  energy without entropy=  -0.143484825020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0635: real time    0.0635
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16851.08778-17115.94803-17389.29547  -143.25761  -581.52553  -409.68637
  Hartree  2765.62203  2697.70151  2403.42592  -113.63786  -454.95871  -301.22576
  E(xc)   -3992.37497 -3993.45113 -3996.70854    -2.63765    -0.24190     0.00988
  Local    1799.41589  2133.22970  2699.91273   258.90638  1038.57967   709.83877
  n-local -2688.12637 -2688.12637 -2688.12637     0.00000     0.00000     0.00000
  augment  1407.97543  1407.97543  1407.97543     0.00000     0.00000     0.00000
  Kinetic 10515.29377 10507.21400 10522.78660     5.84193     2.70150    -3.63524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.91348   -27.03637   -15.66118     5.21520     4.55503    -4.69872
  in kB     -13.43535   -19.20551   -11.12505     3.70466     3.23570    -3.33778
  external pressure =      -14.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.00 kB
  Total+kin.     3.290       0.417       8.300       5.482       5.708      -5.174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.87670331 eV

  energy  without entropy=    -1434.84825020  energy(sigma->0) =    -1434.86721894
 
 d Force =-0.3466190E+00[-0.477E+00,-0.217E+00]  d Energy =-0.3470633E+00 0.444E-03
 d Force =-0.1089940E+01[-0.308E+01, 0.898E+00]  d Ewald  =-0.1089732E+01-0.208E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.876703  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.478016 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5364: real time    0.6017
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4636.97       4572.56

    ORTHCH:  cpu time    0.2510: real time    0.2510
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.3912: real time   15.6953


--------------------------------------- Iteration   4513(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0599
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7190: real time    3.7194
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8496: real time    3.8721

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3436519E+00  (-0.5421288E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8076355 magnetization 

  free energy =  -0.143453302927E+04  energy without entropy=  -0.143451045011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4513(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0671
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6202: real time    3.6207
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7537: real time    3.7838

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8766735E-02  (-0.9396631E-02)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8044785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7832
  2.1520  2.1520  1.8735  1.7310  1.7310  1.4157  0.9544  0.9544  1.0487  1.0487
  1.0079  1.0079  0.9109  0.6992  0.6992  0.5380  0.5380  0.6312  0.6312  0.4257
  0.4257  0.2484  0.2484  0.4572  0.4572  0.2732  0.5003  0.3620  0.3620  0.3229
  0.3229  0.4019  0.4019  0.3876  0.4218  0.4503

  free energy =  -0.143454179600E+04  energy without entropy=  -0.143451915601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4513(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0710
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.4030: real time    3.4051
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5364: real time    3.5712

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2856573E-03  (-0.5092990E-03)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8046491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.1531  2.1531  1.8785  1.7590  1.7590  1.4224  1.0872  1.0872  0.9612  0.9612
  1.0170  1.0170  0.9076  0.7589  0.7589  0.6376  0.6376  0.2013  0.5191  0.5191
  0.4000  0.4000  0.4725  0.4725  0.2597  0.2907  0.3713  0.3713  0.4195  0.4195
  0.4463  0.4463  0.4806  0.4438  0.3532  0.3532  0.3744

  free energy =  -0.143454208166E+04  energy without entropy=  -0.143451913542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4513(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.1080
    SETDIJ:  cpu time    0.0265: real time    0.0268
     EDDAV:  cpu time    2.3174: real time    2.3177
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4048: real time    2.4546

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1926740E-04  (-0.5503634E-04)
 number of electron     896.0000116 magnetization 
 augmentation part      199.8046491 magnetization 

  free energy =  -0.143454210093E+04  energy without entropy=  -0.143451930407E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5615: real time    0.5617
    STRESS:  cpu time    0.2018: real time    0.2019
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16860.11721-17106.32034-17389.30982  -128.73714  -589.26340  -420.51596
  Hartree  2758.22412  2699.99898  2408.98951  -108.54842  -457.94734  -307.72132
  E(xc)   -3992.45059 -3993.82903 -3996.78904    -2.71525    -0.26256    -0.01220
  Local    1816.55846  2122.62035  2695.07967   239.67872  1048.93474   727.51277
  n-local -2689.10286 -2689.10286 -2689.10286     0.00000     0.00000     0.00000
  augment  1407.94815  1407.94815  1407.94815     0.00000     0.00000     0.00000
  Kinetic 10516.56528 10508.40168 10523.84887     5.80587     2.79792    -4.35553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.00614   -25.91455   -14.96702     5.48378     4.25936    -5.09225
  in kB     -12.79081   -18.40861   -10.63194     3.89545     3.02567    -3.61732
  external pressure =      -13.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.65 kB
  Total+kin.     3.960       1.420       8.570       5.639       5.530      -5.595


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.54210093 eV

  energy  without entropy=    -1434.51930407  energy(sigma->0) =    -1434.53450197
 
 d Force =-0.3344009E+00[-0.464E+00,-0.205E+00]  d Energy =-0.3346024E+00 0.201E-03
 d Force =-0.5845907E+00[-0.257E+01, 0.140E+01]  d Ewald  =-0.5839270E+00-0.664E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1013


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0043
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.542101  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.143414 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5335: real time    0.5959
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36863.44 KBytes
  max/ min on nodes  :       4637.53       4571.44

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.4869: real time   15.7686


--------------------------------------- Iteration   4514(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0585
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.7565: real time    3.7569
       DOS:  cpu time    0.0020: real time    0.0047
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8831: real time    3.9078

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3279980E+00  (-0.6113765E-02)
 number of electron     896.0000272 magnetization 
 augmentation part      199.8159142 magnetization 

  free energy =  -0.143421408364E+04  energy without entropy=  -0.143419814907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4514(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0609: real time    0.0993
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6432: real time    3.6438
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8008: real time    3.8402

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9403414E-02  (-0.1027855E-01)
 number of electron     896.0000272 magnetization 
 augmentation part      199.8111599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.1635  2.1635  1.8577  1.8577  1.8660  1.3561  1.2101  1.2101  1.0809  1.0809
  0.9804  0.9804  0.8220  0.8220  0.8968  0.8386  0.7365  0.5690  0.5690  0.6363
  0.2061  0.4629  0.4629  0.4580  0.4580  0.5262  0.5262  0.2610  0.3208  0.3208
  0.3713  0.3713  0.4472  0.3956  0.3956  0.4037  0.4037  0.3406  0.3563

  free energy =  -0.143422348706E+04  energy without entropy=  -0.143420750172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4514(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0658
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.5169: real time    3.5173
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6585: real time    3.6787

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4635662E-03  (-0.6020837E-03)
 number of electron     896.0000272 magnetization 
 augmentation part      199.8127547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8004
  2.1381  2.1381  1.8952  1.6442  1.6442  1.2134  1.2134  1.1911  1.0205  1.0205
  1.0279  0.8764  0.8764  0.7547  0.7547  0.7624  0.4719  0.4719  0.5719  0.5719
  0.5389  0.5389  0.2115  0.2555  0.4625  0.3645  0.3645  0.3296  0.3296  0.4286
  0.4286  0.3849  0.3849  0.3664  0.3664

  free energy =  -0.143422395062E+04  energy without entropy=  -0.143420811366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4514(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.8427: real time    2.8430
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    2.9817: real time    3.0003

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) : 0.4506617E-04  (-0.1214488E-03)
 number of electron     896.0000272 magnetization 
 augmentation part      199.8112630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.0963  2.0963  2.0857  1.7379  1.7379  1.1953  1.1953  1.1913  1.1081  1.1081
  1.0206  0.8765  0.8765  0.7998  0.7998  0.7860  0.4733  0.4733  0.2078  0.5850
  0.5850  0.5266  0.5266  0.5575  0.2538  0.3539  0.3539  0.3260  0.3474  0.3474
  0.3968  0.3968  0.4607  0.3844  0.3844  0.4164

  free energy =  -0.143422390556E+04  energy without entropy=  -0.143420760040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4514(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0617
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.0615: real time    2.0618
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1327: real time    2.1509

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.4050906E-04  (-0.3896316E-04)
 number of electron     896.0000272 magnetization 
 augmentation part      199.8112630 magnetization 

  free energy =  -0.143422386505E+04  energy without entropy=  -0.143420765736E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16871.89066-17096.14683-17387.64072  -113.81341  -595.72692  -429.58887
  Hartree  2748.99156  2702.25543  2416.07338  -103.15304  -460.42630  -312.88963
  E(xc)   -3992.49049 -3994.20561 -3996.84901    -2.77344    -0.29607    -0.01797
  Local    1838.13849  2111.36335  2686.89798   219.75028  1057.42712   742.09744
  n-local -2690.05477 -2690.05477 -2690.05477     0.00000     0.00000     0.00000
  augment  1407.82672  1407.82672  1407.82672     0.00000     0.00000     0.00000
  Kinetic 10517.60201 10509.56548 10524.72105     5.68714     2.90924    -5.06041
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.50862   -25.02772   -14.65686     5.69753     3.88709    -5.45944
  in kB     -12.43739   -17.77864   -10.41162     4.04729     2.76123    -3.87816
  external pressure =      -13.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      5.05 kB
  Total+kin.     4.337       2.277       8.550       5.755       5.295      -5.980


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.22386505 eV

  energy  without entropy=    -1434.20765736  energy(sigma->0) =    -1434.21846249
 
 d Force =-0.3184369E+00[-0.448E+00,-0.189E+00]  d Energy =-0.3182359E+00-0.201E-03
 d Force =-0.7058582E-01[-0.206E+01, 0.192E+01]  d Ewald  =-0.6945015E-01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1035


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.223865  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.825178 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5280: real time    0.5932
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4636.69       4573.27

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   18.3898: real time   18.7048


--------------------------------------- Iteration   4515(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1279
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7694: real time    3.7698
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8965: real time    3.9925

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3107297E+00  (-0.7320344E-02)
 number of electron     896.0000355 magnetization 
 augmentation part      199.8158766 magnetization 

  free energy =  -0.143391317585E+04  energy without entropy=  -0.143390412473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4515(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0827
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6214: real time    3.6218
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7975

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1116248E-01  (-0.1200203E-01)
 number of electron     896.0000355 magnetization 
 augmentation part      199.8151326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8074
  2.1589  2.1068  2.1068  1.8675  1.8675  1.2511  1.2511  1.0891  1.0891  1.0986
  0.9158  0.9158  0.9059  0.9059  0.9222  0.7145  0.5664  0.5664  0.4783  0.4783
  0.6030  0.6030  0.2075  0.6114  0.2627  0.5345  0.3010  0.3317  0.3317  0.3670
  0.3670  0.3981  0.3981  0.3708  0.3708  0.4557  0.4557  0.4542

  free energy =  -0.143392433833E+04  energy without entropy=  -0.143391511105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4515(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0706
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4595: real time    3.4600
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6019: real time    3.6269

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4699580E-03  (-0.6608615E-03)
 number of electron     896.0000355 magnetization 
 augmentation part      199.8157536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2650  2.1046  2.1046  1.8712  1.8712  1.2502  1.2502  1.1011  1.0836  1.0836
  0.9087  0.9087  0.9754  0.9754  0.8828  0.5622  0.5622  0.1963  0.6374  0.6374
  0.6027  0.6027  0.4715  0.4715  0.3515  0.3515  0.5678  0.2727  0.2999  0.3931
  0.3931  0.3637  0.3637  0.4556  0.4556  0.3564  0.3980  0.3980  0.4506

  free energy =  -0.143392480828E+04  energy without entropy=  -0.143391586160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4515(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0608
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3429: real time    2.3431
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4065: real time    2.4314

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3567283E-04  (-0.7239206E-04)
 number of electron     896.0000355 magnetization 
 augmentation part      199.8157536 magnetization 

  free energy =  -0.143392484396E+04  energy without entropy=  -0.143391578205E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16886.30373-17085.49161-17384.31585   -98.70983  -600.93185  -436.83549
  Hartree  2738.65292  2704.09089  2423.65534   -97.77596  -461.91541  -316.49348
  E(xc)   -3992.47708 -3994.55533 -3996.86337    -2.81963    -0.34086    -0.01496
  Local    1863.29120  2099.90842  2676.49175   199.65874  1063.59124   753.19216
  n-local -2690.97114 -2690.97114 -2690.97114     0.00000     0.00000     0.00000
  augment  1407.71485  1407.71485  1407.71485     0.00000     0.00000     0.00000
  Kinetic 10518.48135 10510.77278 10525.43328     5.50339     3.03743    -5.68289
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.24311   -24.16262   -14.48662     5.85671     3.44056    -5.83466
  in kB     -12.24878   -17.16411   -10.29069     4.16036     2.44403    -4.14470
  external pressure =      -13.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      5.37 kB
  Total+kin.     4.545       3.138       8.418       5.832       5.006      -6.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.92484396 eV

  energy  without entropy=    -1433.91578205  energy(sigma->0) =    -1433.92182332
 
 d Force =-0.2990213E+00[-0.428E+00,-0.170E+00]  d Energy =-0.2990211E+00-0.181E-06
 d Force = 0.4313960E+00[-0.156E+01, 0.243E+01]  d Ewald  = 0.4329667E+00-0.157E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1143


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.924844  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.526157 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5393: real time    0.6839
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4635.56       4573.83

    ORTHCH:  cpu time    0.2576: real time    0.2577
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6355: real time   16.0855


--------------------------------------- Iteration   4516(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1254
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8256: real time    3.8260
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9538: real time    4.0433

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2869866E+00  (-0.5257933E-02)
 number of electron     896.0000322 magnetization 
 augmentation part      199.8197388 magnetization 

  free energy =  -0.143363782166E+04  energy without entropy=  -0.143363517238E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4516(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0642: real time    0.0955
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6064: real time    3.6090
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0635: real time    0.0636
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7685: real time    3.8030

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9394160E-02  (-0.1023031E-01)
 number of electron     896.0000322 magnetization 
 augmentation part      199.8195769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  2.3196  2.1593  2.1593  1.9455  1.7752  1.2361  1.2361  0.9748  0.9748  0.9209
  0.9209  0.9579  0.7585  0.7585  0.8243  0.8243  0.5809  0.5809  0.4772  0.4772
  0.5331  0.5331  0.5380  0.3772  0.3772  0.4160  0.4160  0.3081  0.3081  0.3768
  0.3768  0.3379  0.3556  0.3556  0.4030  0.3962

  free energy =  -0.143364721582E+04  energy without entropy=  -0.143364468308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4516(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4640: real time    3.4645
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0608: real time    0.0610
    MIXING:  cpu time    0.0070: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6028: real time    3.6234

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3002560E-03  (-0.5703685E-03)
 number of electron     896.0000322 magnetization 
 augmentation part      199.8191379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.2777  2.1819  2.1819  1.9801  1.7304  1.2306  0.8307  0.8307  1.0330  1.0330
  1.0204  1.0001  1.0001  0.9195  0.9195  0.8309  0.5931  0.5931  0.4808  0.4808
  0.3853  0.3853  0.5293  0.5143  0.5143  0.3796  0.3796  0.4207  0.4207  0.3010
  0.3145  0.3595  0.3595  0.3735  0.3735  0.3614  0.4012

  free energy =  -0.143364751607E+04  energy without entropy=  -0.143364496184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4516(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0508: real time    0.0733
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2727: real time    2.2731
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3506: real time    2.3736

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2522674E-04  (-0.6167519E-04)
 number of electron     896.0000322 magnetization 
 augmentation part      199.8191379 magnetization 

  free energy =  -0.143364754130E+04  energy without entropy=  -0.143364507627E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5571: real time    0.5574
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16903.19912-17074.45043-17379.36527   -83.66328  -604.91633  -442.21943
  Hartree  2726.45887  2706.23862  2432.71629   -92.46804  -462.66756  -318.92894
  E(xc)   -3992.41451 -3994.86019 -3996.83415    -2.84217    -0.39443    -0.00383
  Local    1892.71940  2087.68308  2662.90705   179.73834  1067.75815   761.15321
  n-local -2691.86034 -2691.86034 -2691.86034     0.00000     0.00000     0.00000
  augment  1407.61990  1407.61990  1407.61990     0.00000     0.00000     0.00000
  Kinetic 10519.17210 10511.90171 10525.91152     5.24400     3.17988    -6.19491
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.13518   -23.35911   -14.53648     6.00884     2.95971    -6.19391
  in kB     -12.17212   -16.59334   -10.32611     4.26843     2.10246    -4.39990
  external pressure =      -13.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      5.58 kB
  Total+kin.     4.637       3.971       8.121       5.904       4.692      -6.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.64754130 eV

  energy  without entropy=    -1433.64507627  energy(sigma->0) =    -1433.64671962
 
 d Force =-0.2768076E+00[-0.406E+00,-0.148E+00]  d Energy =-0.2773027E+00 0.495E-03
 d Force = 0.9019220E+00[-0.111E+01, 0.291E+01]  d Ewald  = 0.9038860E+00-0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.647541  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.248854 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5275: real time    0.6252
    FEWALD:  cpu time    0.0081: real time    0.0084

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4631.62       4576.22

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6121: real time   15.9700


--------------------------------------- Iteration   4517(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0770
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7025: real time    3.7031
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8725

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2611693E+00  (-0.3592494E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8247485 magnetization 

  free energy =  -0.143338634679E+04  energy without entropy=  -0.143338934228E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4517(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0775
    SETDIJ:  cpu time    0.0239: real time    0.0242
     EDDAV:  cpu time    3.6425: real time    3.6429
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7864: real time    3.8163

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7275850E-02  (-0.7975448E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8220515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.3280  2.2154  2.2154  2.0064  1.7145  1.3025  1.1777  1.1777  1.1128  1.1128
  0.8649  0.8649  0.9817  0.9817  0.6613  0.6613  0.7235  0.7235  0.4511  0.4511
  0.6127  0.6127  0.4884  0.4884  0.4446  0.4446  0.3838  0.3838  0.3545  0.3545
  0.4407  0.4103  0.4103  0.3129  0.3257  0.3873  0.3873  0.3542  0.3542

  free energy =  -0.143339362264E+04  energy without entropy=  -0.143339650776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4517(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4380: real time    3.4384
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5676: real time    3.5957

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2418016E-03  (-0.4587061E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8214783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2517  2.1741  2.1741  1.6418  1.4464  1.4464  1.2056  1.2056  1.0077  1.0077
  0.7770  0.7770  0.7737  0.7737  0.7789  0.6737  0.5048  0.5048  0.4678  0.4678
  0.2781  0.3547  0.3547  0.5097  0.3397  0.3858  0.3858  0.4144  0.4144  0.4646
  0.4646  0.4334  0.4334  0.3759  0.3759

  free energy =  -0.143339386444E+04  energy without entropy=  -0.143339680823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4517(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0656
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2570: real time    2.2572
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3189: real time    2.3504

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1610281E-04  (-0.5013410E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8214783 magnetization 

  free energy =  -0.143339388055E+04  energy without entropy=  -0.143339670285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0609: real time    0.0609
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5598: real time    0.5602
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16922.37266-17063.14651-17372.82107   -68.91617  -607.73566  -445.74022
  Hartree  2712.80878  2708.19987  2442.71212   -87.47423  -462.49220  -319.87166
  E(xc)   -3992.30347 -3995.12222 -3996.75715    -2.84118    -0.45488     0.01365
  Local    1925.74658  2075.23934  2646.73530   160.45636  1069.77123   765.59588
  n-local -2692.68116 -2692.68116 -2692.68116     0.00000     0.00000     0.00000
  augment  1407.53320  1407.53320  1407.53320     0.00000     0.00000     0.00000
  Kinetic 10519.70040 10512.98659 10526.13029     4.91293     3.34699    -6.55263
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.19980   -22.62236   -14.77994     6.13771     2.43549    -6.55498
  in kB     -12.21802   -16.06998   -10.49905     4.35997     1.73007    -4.65638
  external pressure =      -12.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      5.68 kB
  Total+kin.     4.600       4.768       7.682       5.960       4.345      -6.977


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.39388055 eV

  energy  without entropy=    -1433.39670285  energy(sigma->0) =    -1433.39482131
 
 d Force =-0.2531120E+00[-0.383E+00,-0.123E+00]  d Energy =-0.2536608E+00 0.549E-03
 d Force = 0.1323229E+01[-0.712E+00, 0.336E+01]  d Ewald  = 0.1325529E+01-0.230E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.393881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.995193 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5223: real time    0.6892
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4634.44       4576.36

    ORTHCH:  cpu time    0.2629: real time    0.2629
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4490: real time   15.8533


--------------------------------------- Iteration   4518(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0686
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6900: real time    3.6904
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8158: real time    3.8491

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2355221E+00  (-0.3479670E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.8242293 magnetization 

  free energy =  -0.143315834236E+04  energy without entropy=  -0.143316465318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4518(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0637
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6958: real time    3.6962
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8239: real time    3.8531

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6556071E-02  (-0.7138023E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.8218527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.3436  2.1842  2.1842  1.7723  1.5155  1.5155  1.4905  1.0958  1.0287  1.0287
  0.7935  0.7935  0.7485  0.7485  0.8215  0.7694  0.4936  0.4936  0.5637  0.5637
  0.4177  0.4177  0.5572  0.2991  0.3761  0.3761  0.4304  0.4304  0.3635  0.3635
  0.3576  0.3576  0.4521  0.4521  0.4077  0.4077  0.3815

  free energy =  -0.143316489843E+04  energy without entropy=  -0.143317135682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4518(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0634
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3810: real time    3.3813
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5089: real time    3.5391

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2197574E-03  (-0.3764633E-03)
 number of electron     895.9999933 magnetization 
 augmentation part      199.8220782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8001
  2.3324  2.2711  2.1061  1.7859  1.6767  1.5021  1.5021  1.0162  1.0162  0.9932
  0.9932  0.8208  0.8208  0.7170  0.7170  0.7299  0.4547  0.4547  0.5344  0.5344
  0.5561  0.5561  0.5733  0.2629  0.3018  0.3952  0.3952  0.3586  0.3586  0.3744
  0.3744  0.4108  0.4108  0.4524  0.4524  0.4313  0.4313  0.3280

  free energy =  -0.143316511819E+04  energy without entropy=  -0.143317143905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4518(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0722
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1805: real time    2.1808
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2426: real time    2.2825

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1315706E-04  (-0.3649439E-04)
 number of electron     895.9999933 magnetization 
 augmentation part      199.8220782 magnetization 

  free energy =  -0.143316513135E+04  energy without entropy=  -0.143317155999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0409
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16943.57434-17051.73230-17364.71491   -54.71188  -609.45816  -447.42954
  Hartree  2698.15120  2710.29646  2453.63891   -82.76470  -461.89930  -319.34554
  E(xc)   -3992.14006 -3995.33096 -3996.63144    -2.81794    -0.52098     0.03464
  Local    1961.73550  2062.42384  2628.04079   141.97757  1070.25123   766.52724
  n-local -2693.41607 -2693.41607 -2693.41607     0.00000     0.00000     0.00000
  augment  1407.46211  1407.46211  1407.46211     0.00000     0.00000     0.00000
  Kinetic 10520.05808 10513.99800 10526.11273     4.52962     3.53964    -6.71229
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.35506   -21.93040   -15.13937     6.21267     1.91243    -6.92549
  in kB     -12.32831   -15.57844   -10.75437     4.41322     1.35851    -4.91958
  external pressure =      -12.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.73 kB
  Total+kin.     4.492       5.539       7.162       5.977       3.997      -7.250


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.16513135 eV

  energy  without entropy=    -1433.17155999  energy(sigma->0) =    -1433.16727423
 
 d Force =-0.2283667E+00[-0.359E+00,-0.980E-01]  d Energy =-0.2287492E+00 0.382E-03
 d Force = 0.1678637E+01[-0.385E+00, 0.374E+01]  d Ewald  = 0.1681195E+01-0.256E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1414


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0094

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.165131  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.766444 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5267: real time    0.6890
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4634.58       4574.25

    ORTHCH:  cpu time    0.2622: real time    0.2622
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3433: real time   15.7603


--------------------------------------- Iteration   4519(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0815
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7271: real time    3.7274
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8604: real time    3.9001

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2102237E+00  (-0.4034589E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.8243322 magnetization 

  free energy =  -0.143295489453E+04  energy without entropy=  -0.143296244416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4519(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0646
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6691: real time    3.6694
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8282

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7444444E-02  (-0.8113207E-02)
 number of electron     895.9999725 magnetization 
 augmentation part      199.8226845 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8201
  2.4272  2.2732  2.0055  1.6836  1.5744  1.5744  1.3086  1.3086  1.1001  0.8792
  0.8792  0.6572  0.6572  0.8352  0.7020  0.7020  0.5299  0.5299  0.5221  0.5221
  0.2611  0.4520  0.4520  0.5114  0.4882  0.4882  0.3690  0.3690  0.3268  0.3268
  0.3977  0.3977  0.3858  0.3858  0.4213

  free energy =  -0.143296233897E+04  energy without entropy=  -0.143297017180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4519(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0607
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3580: real time    3.3583
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4857: real time    3.5129

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3041888E-03  (-0.4465707E-03)
 number of electron     895.9999725 magnetization 
 augmentation part      199.8233030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.4209  2.1624  2.1624  1.6849  1.5425  1.5425  1.4394  1.2001  1.2001  0.8994
  0.8994  0.6523  0.6523  0.8111  0.7202  0.7202  0.5437  0.5437  0.5777  0.5777
  0.2575  0.4370  0.4370  0.5153  0.4934  0.4934  0.4231  0.4231  0.3249  0.3249
  0.3705  0.3705  0.3794  0.3794  0.4125  0.4125

  free energy =  -0.143296264316E+04  energy without entropy=  -0.143297029218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4519(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0671
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2864: real time    2.2867
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3588: real time    2.3837

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.6691465E-05  (-0.5587968E-04)
 number of electron     895.9999725 magnetization 
 augmentation part      199.8233030 magnetization 

  free energy =  -0.143296264985E+04  energy without entropy=  -0.143297037826E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0613: real time    0.0613
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5506: real time    0.5509
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16966.51488-17040.38392-17355.08153   -41.28534  -610.16394  -447.34809
  Hartree  2682.27585  2712.34804  2465.71741   -78.37404  -460.63686  -317.63711
  E(xc)   -3991.93597 -3995.47869 -3996.45603    -2.76536    -0.59707     0.05644
  Local    2000.58574  2049.63993  2606.62551   124.58115  1069.04410   764.29809
  n-local -2694.04635 -2694.04635 -2694.04635     0.00000     0.00000     0.00000
  augment  1407.41711  1407.41711  1407.41711     0.00000     0.00000     0.00000
  Kinetic 10520.25675 10514.89196 10525.79345     4.07815     3.76850    -6.65775
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.59323   -21.24340   -15.66192     6.23457     1.41473    -7.28842
  in kB     -12.49749   -15.09042   -11.12557     4.42878     1.00496    -5.17739
  external pressure =      -12.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.72 kB
  Total+kin.     4.318       6.310       6.532       5.955       3.663      -7.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.96264985 eV

  energy  without entropy=    -1432.97037826  energy(sigma->0) =    -1432.96522599
 
 d Force =-0.2020983E+00[-0.332E+00,-0.719E-01]  d Energy =-0.2024815E+00 0.383E-03
 d Force = 0.1956114E+01[-0.140E+00, 0.405E+01]  d Ewald  = 0.1958823E+01-0.271E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.962650  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.563962 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5256: real time    0.6014
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4635.42       4572.70

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4442: real time   15.7248


--------------------------------------- Iteration   4520(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0747
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7788: real time    3.7792
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9039: real time    3.9457

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1839630E+00  (-0.5479711E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8252510 magnetization 

  free energy =  -0.143277868019E+04  energy without entropy=  -0.143278588072E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4520(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0600: real time    0.0835
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6112: real time    3.6127
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7646: real time    3.7903

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8973053E-02  (-0.9763897E-02)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8176067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8195
  2.4248  2.2225  2.1412  1.7027  1.7027  1.6308  1.3081  1.3081  1.2282  0.9778
  0.8963  0.8963  0.8622  0.6581  0.6581  0.6894  0.6894  0.5111  0.5111  0.6344
  0.6344  0.4374  0.4374  0.2802  0.5022  0.5022  0.5030  0.3327  0.3327  0.3567
  0.3567  0.3876  0.3876  0.3945  0.3945  0.3969  0.4252  0.4252

  free energy =  -0.143278765324E+04  energy without entropy=  -0.143279448249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4520(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0667
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4464: real time    3.4467
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5798: real time    3.6076

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3246066E-03  (-0.5656696E-03)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8198443 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.4208  2.2117  2.2117  1.7693  1.7693  1.4345  1.3573  1.3573  1.2057  0.9462
  0.9462  0.9548  0.8924  0.6769  0.6769  0.6608  0.6608  0.4792  0.4792  0.6728
  0.6728  0.3900  0.3900  0.4345  0.4345  0.2811  0.5272  0.5272  0.5105  0.4930
  0.3918  0.3918  0.3431  0.3431  0.3324  0.4181  0.4181  0.3822  0.3822

  free energy =  -0.143278797785E+04  energy without entropy=  -0.143279515732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4520(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0603
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3307: real time    2.3309
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4009: real time    2.4190

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3396447E-04  (-0.6359110E-04)
 number of electron     895.9999661 magnetization 
 augmentation part      199.8198443 magnetization 

  free energy =  -0.143278801181E+04  energy without entropy=  -0.143279502753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5668: real time    0.5672
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16990.87562-17029.29939-17343.95588   -28.85563  -609.93842  -445.58146
  Hartree  2665.63158  2714.37093  2478.19374   -74.40564  -458.84824  -314.48023
  E(xc)   -3991.70120 -3995.56752 -3996.23724    -2.68037    -0.68032     0.07926
  Local    2041.46852  2036.95640  2583.23897   108.60184  1066.36587   758.69318
  n-local -2694.58904 -2694.58904 -2694.58904     0.00000     0.00000     0.00000
  augment  1407.36251  1407.36251  1407.36251     0.00000     0.00000     0.00000
  Kinetic 10520.31945 10515.68751 10525.25258     3.54924     4.02129    -6.36323
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.01528   -20.71008   -16.36585     6.20944     0.92018    -7.65248
  in kB     -12.79730   -14.71157   -11.62561     4.41092     0.65366    -5.43600
  external pressure =      -13.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.59 kB
  Total+kin.     4.006       6.969       5.784       5.901       3.325      -7.679


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.78801181 eV

  energy  without entropy=    -1432.79502753  energy(sigma->0) =    -1432.79035038
 
 d Force =-0.1742231E+00[-0.305E+00,-0.438E-01]  d Energy =-0.1746380E+00 0.415E-03
 d Force = 0.2147749E+01[ 0.170E-01, 0.428E+01]  d Ewald  = 0.2150513E+01-0.276E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1271


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.788012  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.389324 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5248: real time    0.6018
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4633.03       4573.12

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5963: real time   15.8855


--------------------------------------- Iteration   4521(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0822
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8324: real time    3.8327
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9593: real time    4.0057

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1564482E+00  (-0.6832109E-02)
 number of electron     895.9999651 magnetization 
 augmentation part      199.8181680 magnetization 

  free energy =  -0.143263152962E+04  energy without entropy=  -0.143263631198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4521(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.1584
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5944: real time    3.5948
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7476: real time    3.8474

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1071051E-01  (-0.1144400E-01)
 number of electron     895.9999651 magnetization 
 augmentation part      199.8163943 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8054
  2.2949  2.2949  1.7579  1.7579  1.6535  1.6535  1.3029  1.3029  0.9885  0.9885
  0.8078  0.8078  0.6274  0.6274  0.8246  0.7970  0.4539  0.4539  0.5806  0.5806
  0.5426  0.5003  0.5003  0.4148  0.4148  0.3881  0.3881  0.3184  0.3184  0.3939
  0.3939  0.4144  0.3352  0.3770  0.3770  0.3612

  free energy =  -0.143264224012E+04  energy without entropy=  -0.143264722253E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4521(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0576: real time    0.0816
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4472: real time    3.4475
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5986: real time    3.6235

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4117343E-03  (-0.6470962E-03)
 number of electron     895.9999651 magnetization 
 augmentation part      199.8162550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.2936  2.2936  1.8539  1.7513  1.6509  1.6509  1.3043  1.3043  1.0276  1.0276
  0.8713  0.8713  0.6348  0.6348  0.7645  0.7645  0.7908  0.4461  0.4461  0.3693
  0.3693  0.5305  0.5305  0.4954  0.4954  0.4844  0.4141  0.4141  0.3168  0.3168
  0.4011  0.4011  0.3363  0.3609  0.3976  0.3827  0.3827

  free energy =  -0.143264265186E+04  energy without entropy=  -0.143264771130E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4521(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1623
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3791: real time    2.3794
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4918: real time    2.5692

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4415891E-04  (-0.7331636E-04)
 number of electron     895.9999651 magnetization 
 augmentation part      199.8162550 magnetization 

  free energy =  -0.143264269601E+04  energy without entropy=  -0.143264777899E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0571
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1935: real time    0.1935
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17016.31429-17018.69148-17331.37796   -17.62377  -608.86734  -442.23441
  Hartree  2648.25808  2716.48018  2491.55939   -71.07500  -456.61985  -310.10774
  E(xc)   -3991.43917 -3995.59472 -3995.98420    -2.56166    -0.77319     0.10249
  Local    2084.09570  2024.52974  2557.44390    94.45501  1062.43023   750.05089
  n-local -2694.97995 -2694.97995 -2694.97995     0.00000     0.00000     0.00000
  augment  1407.31916  1407.31916  1407.31916     0.00000     0.00000     0.00000
  Kinetic 10520.14380 10516.28151 10524.43209     2.92873     4.30104    -5.85843
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.54815   -20.28704   -17.21905     6.12331     0.47090    -8.04720
  in kB     -13.17583   -14.41106   -12.23169     4.34974     0.33451    -5.71639
  external pressure =      -13.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.36 kB
  Total+kin.     3.607       7.542       4.945       5.803       3.009      -7.862


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.64269601 eV

  energy  without entropy=    -1432.64777899  energy(sigma->0) =    -1432.64439034
 
 d Force =-0.1449184E+00[-0.275E+00,-0.147E-01]  d Energy =-0.1453158E+00 0.397E-03
 d Force = 0.2250046E+01[ 0.832E-01, 0.442E+01]  d Ewald  = 0.2252774E+01-0.273E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1404


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.642696  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.244009 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5387: real time    0.6523
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4632.33       4568.48

    ORTHCH:  cpu time    0.2641: real time    0.2641
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.7447: real time   16.2256


--------------------------------------- Iteration   4522(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0857
    SETDIJ:  cpu time    0.0255: real time    0.0271
     EDDAV:  cpu time    3.7911: real time    3.7914
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9166: real time    3.9699

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1260317E+00  (-0.6821098E-02)
 number of electron     895.9999642 magnetization 
 augmentation part      199.8154616 magnetization 

  free energy =  -0.143251662011E+04  energy without entropy=  -0.143251952019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4522(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.0854
    SETDIJ:  cpu time    0.0260: real time    0.0269
     EDDAV:  cpu time    3.6140: real time    3.6143
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7657: real time    3.7965

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1166472E-01  (-0.1228226E-01)
 number of electron     895.9999642 magnetization 
 augmentation part      199.8107193 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.3633  2.1881  1.9237  1.6811  1.6811  1.6273  1.3124  1.3124  1.0180  1.0180
  1.0546  0.8560  0.8560  0.5940  0.5940  0.7135  0.7135  0.4507  0.4507  0.6920
  0.6920  0.4177  0.4177  0.4679  0.4679  0.5171  0.5171  0.3214  0.3214  0.4487
  0.4487  0.3879  0.3879  0.3265  0.3424  0.3862  0.3862  0.4033  0.4033

  free energy =  -0.143252828483E+04  energy without entropy=  -0.143253125277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4522(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0574: real time    0.0782
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4006: real time    3.4009
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5517: real time    3.5735

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4750414E-03  (-0.6397796E-03)
 number of electron     895.9999642 magnetization 
 augmentation part      199.8122299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.2851  2.0246  2.0097  1.7394  1.7394  1.2973  1.2973  1.2059  1.2059  0.8814
  0.8814  0.9377  0.6964  0.6964  0.8086  0.4177  0.4177  0.5281  0.5281  0.5813
  0.4992  0.4992  0.4076  0.4076  0.3901  0.3901  0.3117  0.3117  0.3174  0.4459
  0.4459  0.3661  0.3661  0.3965  0.3965

  free energy =  -0.143252875987E+04  energy without entropy=  -0.143253160379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4522(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0699
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.4582: real time    2.4585
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5272: real time    2.5557

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5117142E-04  (-0.7768751E-04)
 number of electron     895.9999642 magnetization 
 augmentation part      199.8122299 magnetization 

  free energy =  -0.143252881104E+04  energy without entropy=  -0.143253169803E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5559: real time    0.5570
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17042.47413-17008.77924-17317.39428    -7.76616  -607.03227  -437.42682
  Hartree  2630.34765  2717.85762  2505.78006   -68.22327  -453.75864  -304.57676
  E(xc)   -3991.14836 -3995.55590 -3995.69258    -2.41055    -0.87548     0.12728
  Local    2127.86515  2013.37383  2529.28512    82.11144  1057.13286   738.56800
  n-local -2695.26378 -2695.26378 -2695.26378     0.00000     0.00000     0.00000
  augment  1407.28316  1407.28316  1407.28316     0.00000     0.00000     0.00000
  Kinetic 10519.77758 10516.75946 10523.44053     2.21111     4.57330    -5.16461
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.24420   -19.95633   -18.19325     5.92258     0.03976    -8.47292
  in kB     -13.67028   -14.17614   -12.92373     4.20715     0.02825    -6.01881
  external pressure =      -13.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.05 kB
  Total+kin.     3.086       8.038       4.039       5.624       2.693      -8.034


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.52881104 eV

  energy  without entropy=    -1432.53169803  energy(sigma->0) =    -1432.52977337
 
 d Force =-0.1136184E+00[-0.243E+00, 0.161E-01]  d Energy =-0.1138850E+00 0.267E-03
 d Force = 0.2260938E+01[ 0.578E-01, 0.446E+01]  d Ewald  = 0.2263548E+01-0.261E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.528811  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.130124 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5309: real time    0.6088
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4631.77       4565.39

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7028: real time   16.0099


--------------------------------------- Iteration   4523(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1220
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7573: real time    3.7576
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8824: real time    3.9703

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8954828E-01  (-0.4616080E-02)
 number of electron     895.9999681 magnetization 
 augmentation part      199.8089130 magnetization 

  free energy =  -0.143243921160E+04  energy without entropy=  -0.143244052811E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4523(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0651
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7760: real time    3.8069

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8689221E-02  (-0.9305438E-02)
 number of electron     895.9999681 magnetization 
 augmentation part      199.8021169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2546  2.0901  1.8933  1.7876  1.7876  1.3642  1.3642  1.2466  1.2466  1.0187
  1.0187  0.8830  0.8830  0.7441  0.7441  0.6930  0.5738  0.5738  0.3971  0.3971
  0.4832  0.4832  0.5279  0.5279  0.3795  0.3795  0.2961  0.3235  0.3235  0.3402
  0.3402  0.3831  0.3831  0.4463  0.4463  0.4474  0.4275

  free energy =  -0.143244790082E+04  energy without entropy=  -0.143244935358E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4523(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0632
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4164: real time    3.4167
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5453: real time    3.5743

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3809948E-03  (-0.5459692E-03)
 number of electron     895.9999681 magnetization 
 augmentation part      199.8054871 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.2583  2.0821  1.9791  1.7548  1.7548  1.4339  1.4339  1.1881  1.1881  1.0559
  1.0559  0.9519  0.7409  0.7409  0.7347  0.7347  0.6492  0.6492  0.3917  0.3917
  0.5233  0.5233  0.3579  0.3579  0.4676  0.4676  0.3027  0.3027  0.3360  0.3360
  0.3862  0.3862  0.4842  0.3852  0.3852  0.4476  0.4182  0.4182

  free energy =  -0.143244828181E+04  energy without entropy=  -0.143244963934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4523(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0614
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2865: real time    2.2868
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3568: real time    2.3754

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1043457E-04  (-0.6186942E-04)
 number of electron     895.9999681 magnetization 
 augmentation part      199.8054871 magnetization 

  free energy =  -0.143244829225E+04  energy without entropy=  -0.143244960056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0660: real time    0.0660
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5709: real time    0.5712
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17068.99267-16999.78175-17302.05730     0.57055  -604.50785  -431.28681
  Hartree  2612.25219  2719.32066  2520.69607   -66.22209  -450.63832  -298.14060
  E(xc)   -3990.84501 -3995.45956 -3995.37545    -2.23149    -0.98508     0.15660
  Local    2172.08755  2002.91015  2498.98267    72.14551  1050.98676   724.66642
  n-local -2695.39912 -2695.39912 -2695.39912     0.00000     0.00000     0.00000
  augment  1407.23423  1407.23423  1407.23423     0.00000     0.00000     0.00000
  Kinetic 10519.19658 10517.07033 10522.21997     1.40951     4.79977    -4.34122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.09774   -19.73654   -19.33041     5.67199    -0.34472    -8.94562
  in kB     -14.27659   -14.02001   -13.73152     4.02914    -0.24487    -6.35459
  external pressure =      -14.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      4.64 kB
  Total+kin.     2.449       8.440       3.041       5.410       2.393      -8.207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.44829225 eV

  energy  without entropy=    -1432.44960056  energy(sigma->0) =    -1432.44872835
 
 d Force =-0.8012114E-01[-0.209E+00, 0.488E-01]  d Energy =-0.8051880E-01 0.398E-03
 d Force = 0.2181318E+01[-0.574E-01, 0.442E+01]  d Ewald  = 0.2183731E+01-0.241E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0776: real time    0.0970


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.448292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.049605 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5325: real time    0.6086
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4631.20       4561.17

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5347: real time   15.8499


--------------------------------------- Iteration   4524(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0641
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8159: real time    3.8173
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9409: real time    3.9709

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.5377012E-01  (-0.4495808E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7987335 magnetization 

  free energy =  -0.143239451170E+04  energy without entropy=  -0.143239585567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4524(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0619
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6475: real time    3.6478
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7759: real time    3.8040

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8067211E-02  (-0.8726151E-02)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7938303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8083
  2.2179  2.2179  1.7994  1.7994  1.6872  1.5150  1.5150  1.2881  0.9365  0.9365
  0.9937  0.7442  0.7442  0.6077  0.6077  0.7069  0.7069  0.3887  0.3887  0.4547
  0.4547  0.4855  0.4855  0.5116  0.4861  0.4861  0.3394  0.3394  0.2901  0.2901
  0.3040  0.4034  0.4034  0.3648  0.3892

  free energy =  -0.143240257891E+04  energy without entropy=  -0.143240364106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4524(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0611
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4532: real time    3.4535
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5875: real time    3.6077

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3416467E-03  (-0.4760146E-03)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7946237 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.1886  2.1886  1.9367  1.7275  1.7275  1.6086  1.6086  0.9400  0.9400  1.0290
  0.9414  0.9414  0.7357  0.7357  0.5598  0.5598  0.6834  0.3866  0.3866  0.5256
  0.5256  0.5643  0.5643  0.4293  0.4293  0.3273  0.3273  0.2848  0.2848  0.3060
  0.4882  0.4200  0.4200  0.4133  0.3800  0.3809

  free energy =  -0.143240292055E+04  energy without entropy=  -0.143240441567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4524(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0898
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1801: real time    2.1811
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2613: real time    2.2998

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2848085E-04  (-0.4774784E-04)
 number of electron     895.9999808 magnetization 
 augmentation part      199.7946237 magnetization 

  free energy =  -0.143240294903E+04  energy without entropy=  -0.143240427285E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.50905-16991.90593-17285.42898     7.27274  -601.36044  -423.94733
  Hartree  2593.94008  2720.40077  2536.13834   -64.81451  -447.38726  -290.58522
  E(xc)   -3990.53146 -3995.31349 -3995.04605    -2.02364    -1.10076     0.19276
  Local    2216.43177  1993.70526  2466.71785    64.36699  1044.24729   708.31264
  n-local -2695.36711 -2695.36711 -2695.36711     0.00000     0.00000     0.00000
  augment  1407.16320  1407.16320  1407.16320     0.00000     0.00000     0.00000
  Kinetic 10518.38979 10517.21728 10520.84962     0.52636     4.95288    -3.44019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.11427   -19.73150   -20.60460     5.32795    -0.64829    -9.46733
  in kB     -14.99869   -14.01643   -14.63665     3.78475    -0.46052    -6.72520
  external pressure =      -14.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      4.11 kB
  Total+kin.     1.691       8.669       1.970       5.131       2.131      -8.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.40294903 eV

  energy  without entropy=    -1432.40427285  energy(sigma->0) =    -1432.40339031
 
 d Force =-0.4481177E-01[-0.173E+00, 0.835E-01]  d Energy =-0.4534321E-01 0.531E-03
 d Force = 0.2010201E+01[-0.263E+00, 0.428E+01]  d Ewald  = 0.2012363E+01-0.216E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.1024


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.402949  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.004262 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5314: real time    0.6540
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4632.89       4563.70

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5141: real time   15.8400


--------------------------------------- Iteration   4525(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0790
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7543: real time    3.7546
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8792: real time    3.9231

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1816630E-01  (-0.5191973E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7873775 magnetization 

  free energy =  -0.143238475426E+04  energy without entropy=  -0.143238786274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4525(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0622
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6424: real time    3.6427
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7786: real time    3.7982

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8607017E-02  (-0.9287140E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7855757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8063
  2.2135  2.2135  1.9049  1.7510  1.7510  1.6186  1.6186  1.1312  0.9608  0.9608
  0.8364  0.8364  0.8990  0.8990  0.7245  0.7245  0.7648  0.5436  0.5436  0.3874
  0.3874  0.5971  0.5780  0.5780  0.4631  0.4631  0.2531  0.2646  0.3117  0.3117
  0.3473  0.3473  0.4117  0.4117  0.4316  0.4316  0.3842  0.3842

  free energy =  -0.143239336127E+04  energy without entropy=  -0.143239643692E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4525(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0320: real time    0.1372
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4029: real time    3.4033
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5299: real time    3.6360

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4018645E-03  (-0.5154225E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7855876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8075
  2.2152  2.2152  1.8598  1.8165  1.8165  1.5561  1.5561  1.1893  1.1893  1.0639
  0.8562  0.8562  0.6940  0.6940  0.8269  0.8269  0.7217  0.7217  0.7661  0.5170
  0.5170  0.3851  0.3851  0.5700  0.5323  0.2572  0.3671  0.3671  0.2919  0.2919
  0.3096  0.3690  0.3690  0.4544  0.4544  0.4264  0.4264  0.3804  0.3804

  free energy =  -0.143239376314E+04  energy without entropy=  -0.143239707573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4525(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0618: real time    0.0867
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3057: real time    2.3059
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3946: real time    2.4201

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3395753E-04  (-0.6126572E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.7855876 magnetization 

  free energy =  -0.143239379710E+04  energy without entropy=  -0.143239702035E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5602: real time    0.5606
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17121.67218-16985.34019-17267.58123    12.26172  -597.64690  -415.54173
  Hartree  2576.06026  2720.99619  2551.79591   -64.04799  -444.04604  -282.37617
  E(xc)   -3990.20436 -3995.10969 -3994.69479    -1.79691    -1.22509     0.23692
  Local    2259.97041  1986.20447  2432.98939    58.84098  1037.00432   690.14719
  n-local -2695.22490 -2695.22490 -2695.22490     0.00000     0.00000     0.00000
  augment  1407.11484  1407.11484  1407.11484     0.00000     0.00000     0.00000
  Kinetic 10517.39406 10517.22190 10519.33082    -0.36407     5.01937    -2.51284
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.19334   -19.76886   -21.90144     4.89373    -0.89434   -10.04663
  in kB     -15.76522   -14.04297   -15.55787     3.47630    -0.63530    -7.13671
  external pressure =      -15.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.55 kB
  Total+kin.     0.886       8.844       0.911       4.791       1.887      -8.590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.39379710 eV

  energy  without entropy=    -1432.39702035  energy(sigma->0) =    -1432.39487151
 
 d Force =-0.8856380E-02[-0.137E+00, 0.119E+00]  d Energy =-0.9151938E-02 0.296E-03
 d Force = 0.1747849E+01[-0.558E+00, 0.405E+01]  d Ewald  = 0.1749752E+01-0.190E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.393797  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.995110 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5360: real time    0.6616
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4634.58       4563.28

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5327: real time   15.9951


--------------------------------------- Iteration   4526(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.1055
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7943: real time    3.7946
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9190: real time    3.9896

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1630607E-01  (-0.6179539E-02)
 number of electron     896.0000044 magnetization 
 augmentation part      199.7790916 magnetization 

  free energy =  -0.143241006921E+04  energy without entropy=  -0.143241694147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4526(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0615
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5856: real time    3.5859
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7136: real time    3.7413

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.9569488E-02  (-0.1023341E-01)
 number of electron     896.0000044 magnetization 
 augmentation part      199.7757899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8142
  2.3627  2.0976  1.8815  1.7673  1.7673  1.3932  1.3932  1.2350  1.2350  0.8627
  0.8627  0.9233  0.9233  0.7773  0.7773  0.6344  0.6344  0.5514  0.5514  0.5647
  0.5647  0.3896  0.3896  0.2252  0.2936  0.2936  0.2807  0.4657  0.4657  0.3736
  0.3736  0.4346  0.4346  0.3872  0.3872  0.3568

  free energy =  -0.143241963870E+04  energy without entropy=  -0.143242661442E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4526(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0666
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4019: real time    3.4022
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5384: real time    3.5627

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4200943E-03  (-0.5857148E-03)
 number of electron     896.0000044 magnetization 
 augmentation part      199.7757632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2811  2.2811  1.8418  1.7595  1.7595  1.4164  1.4164  1.2248  1.2248  0.8608
  0.8608  0.8910  0.8910  0.7585  0.7585  0.6992  0.6992  0.5879  0.5879  0.5689
  0.5689  0.4031  0.4031  0.2354  0.2784  0.3043  0.3043  0.3923  0.3923  0.3853
  0.3853  0.4546  0.4546  0.4085  0.4085  0.3569  0.4061

  free energy =  -0.143242005879E+04  energy without entropy=  -0.143242680721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4526(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0589
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3051: real time    2.3053
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3744: real time    2.3912

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3753783E-04  (-0.6960373E-04)
 number of electron     896.0000044 magnetization 
 augmentation part      199.7757632 magnetization 

  free energy =  -0.143242009633E+04  energy without entropy=  -0.143242704753E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5603: real time    0.5607
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17147.14548-16980.24508-17248.59458    15.49375  -593.41516  -406.20252
  Hartree  2558.51454  2721.39705  2568.26831   -64.08490  -440.32498  -273.80667
  E(xc)   -3989.86910 -3994.84952 -3994.33260    -1.55238    -1.35805     0.29341
  Local    2302.52041  1980.28591  2397.28214    55.81298  1029.03597   670.72256
  n-local -2694.93285 -2694.93285 -2694.93285     0.00000     0.00000     0.00000
  augment  1407.09561  1407.09561  1407.09561     0.00000     0.00000     0.00000
  Kinetic 10516.21383 10517.05284 10517.66588    -1.23830     5.00500    -1.62466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.23452   -19.82752   -23.17957     4.43115    -1.05723   -10.61789
  in kB     -16.50483   -14.08464   -16.46580     3.14770    -0.75101    -7.54250
  external pressure =      -15.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.99 kB
  Total+kin.     0.107       8.977      -0.107       4.433       1.676      -8.770


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.42009633 eV

  energy  without entropy=    -1432.42704753  energy(sigma->0) =    -1432.42241340
 
 d Force = 0.2647615E-01[-0.102E+00, 0.154E+00]  d Energy = 0.2629923E-01 0.177E-03
 d Force = 0.1389575E+01[-0.949E+00, 0.373E+01]  d Ewald  = 0.1391242E+01-0.167E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1072


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.420096  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.021409 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5152: real time    0.5821
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4635.14       4564.69

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4747: real time   15.8331


--------------------------------------- Iteration   4527(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0633
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7942: real time    3.7947
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9184: real time    3.9467

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4881645E-01  (-0.7225643E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7702272 magnetization 

  free energy =  -0.143246887524E+04  energy without entropy=  -0.143248042263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4527(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0773
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5745: real time    3.5748
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7020: real time    3.7465

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1025159E-01  (-0.1093164E-01)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7631574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.3791  2.1300  1.8709  1.7936  1.7936  1.6102  1.3693  1.2372  1.2372  1.0300
  1.0300  0.8604  0.8604  0.8631  0.8631  0.7441  0.7441  0.5383  0.5383  0.5614
  0.5614  0.5982  0.5982  0.1890  0.5245  0.3645  0.3645  0.2740  0.3647  0.3647
  0.3122  0.3122  0.4368  0.4368  0.3998  0.3998  0.3490  0.3773  0.3887

  free energy =  -0.143247912682E+04  energy without entropy=  -0.143249088642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4527(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0855
    SETDIJ:  cpu time    0.0259: real time    0.0266
     EDDAV:  cpu time    3.4528: real time    3.4532
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5848: real time    3.6343

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5081691E-03  (-0.5952491E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7644919 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  1.9923  1.9923  1.7459  1.7459  1.3311  1.3311  1.2732  1.2732  1.0185  1.0185
  0.9900  0.9900  0.7585  0.7585  0.6417  0.6417  0.6464  0.6164  0.6164  0.4563
  0.4563  0.1964  0.5227  0.4711  0.4711  0.2716  0.2975  0.2975  0.4175  0.4175
  0.3352  0.3787  0.3787  0.3979  0.3818

  free energy =  -0.143247963499E+04  energy without entropy=  -0.143249112110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4527(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0904
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3159: real time    2.3161
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3996: real time    2.4340

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4623154E-04  (-0.6602893E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.7644919 magnetization 

  free energy =  -0.143247968122E+04  energy without entropy=  -0.143249123100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0593: real time    0.0593
    FORLOC:  cpu time    0.0367: real time    0.0368
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2028: real time    0.2028
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0400: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17171.61560-16976.74363-17228.55528    16.96135  -588.70300  -396.05937
  Hartree  2541.47553  2721.22049  2584.80397   -64.76752  -436.84500  -264.64865
  E(xc)   -3989.54004 -3994.54702 -3993.96782    -1.30174    -1.50104     0.36090
  Local    2343.49325  1976.31147  2360.33262    55.03828  1021.01832   649.92168
  n-local -2694.50172 -2694.50172 -2694.50172     0.00000     0.00000     0.00000
  augment  1407.08197  1407.08197  1407.08197     0.00000     0.00000     0.00000
  Kinetic 10514.95720 10516.79534 10515.92996    -2.02808     4.91761    -0.78248
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.28089   -20.01459   -24.50777     3.90230    -1.11311   -11.20791
  in kB     -17.24813   -14.21753   -17.40929     2.77203    -0.79071    -7.96163
  external pressure =      -16.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.39 kB
  Total+kin.    -0.677       8.988      -1.129       4.032       1.514      -8.954


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.47968122 eV

  energy  without entropy=    -1432.49123100  energy(sigma->0) =    -1432.48353115
 
 d Force = 0.5987687E-01[-0.685E-01, 0.188E+00]  d Energy = 0.5958490E-01 0.292E-03
 d Force = 0.9278924E+00[-0.144E+01, 0.330E+01]  d Ewald  = 0.9293251E+00-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1818


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.479681  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.080994 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5329: real time    0.7325
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4634.58       4567.92

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5583: real time   16.0851


--------------------------------------- Iteration   4528(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0766
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7677: real time    3.7680
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8944: real time    3.9350

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.7815980E-01  (-0.5800132E-02)
 number of electron     896.0000283 magnetization 
 augmentation part      199.7569512 magnetization 

  free energy =  -0.143255779479E+04  energy without entropy=  -0.143257377192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4528(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.1234
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5742: real time    3.5745
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0095
    --------------------------------------------
      LOOP:  cpu time    3.7025: real time    3.7945

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9800539E-02  (-0.1043330E-01)
 number of electron     896.0000282 magnetization 
 augmentation part      199.7542421 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  1.9758  1.9758  1.7415  1.7415  1.3501  1.3501  1.3049  1.3049  1.1326  1.1326
  0.8843  0.8843  0.8645  0.8645  0.7419  0.7419  0.6815  0.6405  0.6405  0.5290
  0.5290  0.2203  0.4210  0.4210  0.5396  0.5396  0.2551  0.3081  0.3081  0.3294
  0.3597  0.3597  0.4144  0.4144  0.4045  0.4110  0.4110

  free energy =  -0.143256759533E+04  energy without entropy=  -0.143258352791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4528(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0575: real time    0.0931
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.5109: real time    3.5117
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6624: real time    3.7003

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4493201E-03  (-0.5660095E-03)
 number of electron     896.0000282 magnetization 
 augmentation part      199.7532229 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.0390  1.9301  1.7438  1.7438  1.5722  1.3789  1.2287  1.2287  1.0996  1.0996
  1.0018  1.0018  0.8322  0.8322  0.7593  0.7593  0.5703  0.5703  0.6826  0.6464
  0.6464  0.1970  0.4187  0.4187  0.4842  0.4842  0.4907  0.2854  0.3203  0.3203
  0.3181  0.3965  0.3965  0.4138  0.4138  0.4005  0.3594  0.3594

  free energy =  -0.143256804465E+04  energy without entropy=  -0.143258423764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4528(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0651
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2567: real time    2.2581
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3192: real time    2.3500

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3261479E-04  (-0.6039394E-04)
 number of electron     896.0000282 magnetization 
 augmentation part      199.7532229 magnetization 

  free energy =  -0.143256807727E+04  energy without entropy=  -0.143258408180E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0603: real time    0.0603
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0644: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0003: real time    0.0010
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.79847-16974.91598-17207.55695    16.69067  -583.54018  -385.23706
  Hartree  2525.14156  2720.73867  2601.91868   -65.96902  -433.19589  -255.38815
  E(xc)   -3989.22192 -3994.20342 -3993.60624    -1.04717    -1.65439     0.44048
  Local    2382.52181  1974.19431  2321.82262    56.37855  1012.53576   628.45835
  n-local -2693.98925 -2693.98925 -2693.98925     0.00000     0.00000     0.00000
  augment  1407.09174  1407.09174  1407.09174     0.00000     0.00000     0.00000
  Kinetic 10513.64877 10516.45376 10514.13027    -2.70809     4.79899    -0.03147
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.23723   -20.26166   -25.82061     3.34495    -1.05571   -11.75785
  in kB     -17.92747   -14.39304   -18.34188     2.37611    -0.74994    -8.35228
  external pressure =      -16.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.81 kB
  Total+kin.    -1.397       8.924      -2.111       3.615       1.408      -9.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56807727 eV

  energy  without entropy=    -1432.58408180  energy(sigma->0) =    -1432.57341211
 
 d Force = 0.8889094E-01[-0.410E-01, 0.219E+00]  d Energy = 0.8839604E-01 0.495E-03
 d Force = 0.3556317E+00[-0.205E+01, 0.276E+01]  d Ewald  = 0.3568798E+00-0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1511


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.568077  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.169390 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5465: real time    0.6898
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36856.27 KBytes
  max/ min on nodes  :       4629.09       4569.75

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5492: real time   16.1147


--------------------------------------- Iteration   4529(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0913
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7931: real time    3.7934
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9199: real time    3.9841

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1018701E+00  (-0.5235445E-02)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7488445 magnetization 

  free energy =  -0.143266991471E+04  energy without entropy=  -0.143268907216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4529(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0867
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.6252: real time    3.6255
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7611: real time    3.7977

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9134798E-02  (-0.9734450E-02)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7449808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7753
  1.9407  1.9407  1.7416  1.7416  1.6119  1.1670  1.1670  1.1955  1.1955  0.9384
  0.9384  0.7746  0.7746  0.6780  0.6780  0.7678  0.7678  0.0828  0.5703  0.5346
  0.5346  0.4968  0.4968  0.3851  0.3851  0.4289  0.4289  0.4312  0.2981  0.3207
  0.3207  0.3578  0.3578  0.3356  0.3516

  free energy =  -0.143267904951E+04  energy without entropy=  -0.143269799854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4529(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0688
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4381: real time    3.4385
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5684: real time    3.6020

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4136053E-03  (-0.5315133E-03)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7428071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.2162  1.8331  1.7058  1.7058  1.5997  1.1846  1.1846  1.1915  1.1915  0.9756
  0.9756  0.7781  0.7781  0.8271  0.8271  0.6850  0.6850  0.1356  0.6052  0.5164
  0.5164  0.4966  0.4966  0.3807  0.3807  0.4659  0.4204  0.4204  0.2982  0.3296
  0.3296  0.3376  0.3376  0.3438  0.4217  0.3816

  free energy =  -0.143267946312E+04  energy without entropy=  -0.143269870284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4529(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0329: real time    0.1587
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    2.3253: real time    2.3255
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3852: real time    2.5121

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2369103E-04  (-0.6653497E-04)
 number of electron     896.0000323 magnetization 
 augmentation part      199.7428071 magnetization 

  free energy =  -0.143267948681E+04  energy without entropy=  -0.143269860775E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17216.44118-16974.79559-17185.69915    14.74150  -577.95127  -373.85626
  Hartree  2509.64252  2719.94381  2619.40438   -67.86355  -429.87372  -245.79922
  E(xc)   -3988.92049 -3993.82638 -3993.25789    -0.79148    -1.82093     0.53009
  Local    2419.24288  1974.00650  2282.06819    59.93343  1004.11463   606.21901
  n-local -2693.41168 -2693.41168 -2693.41168     0.00000     0.00000     0.00000
  augment  1407.11229  1407.11229  1407.11229     0.00000     0.00000     0.00000
  Kinetic 10512.33700 10516.05625 10512.32610    -3.26883     4.67730     0.62156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.07015   -20.54628   -27.08924     2.75107    -0.85399   -12.28483
  in kB     -18.51915   -14.59522   -19.24306     1.95425    -0.60664    -8.72663
  external pressure =      -17.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      1.25 kB
  Total+kin.    -2.028       8.798      -3.031       3.175       1.379      -9.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.67948681 eV

  energy  without entropy=    -1432.69860775  energy(sigma->0) =    -1432.68586046
 
 d Force = 0.1116376E+00[-0.198E-01, 0.243E+00]  d Energy = 0.1114095E+00 0.228E-03
 d Force =-0.3365928E+00[-0.277E+01, 0.210E+01]  d Ewald  =-0.3354822E+00-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1625


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.679487  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.280799 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5413: real time    0.6578
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4628.53       4571.16

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.6060: real time   16.1150


--------------------------------------- Iteration   4530(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0832
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8035: real time    3.8041
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9287: real time    3.9764

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1173041E+00  (-0.6006944E-02)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7382530 magnetization 

  free energy =  -0.143279676723E+04  energy without entropy=  -0.143281649394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4530(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0649
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.6221: real time    3.6226
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7609: real time    3.7815

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9742935E-02  (-0.1049901E-01)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7318315 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.1945  1.8668  1.7557  1.7557  1.6553  1.2502  1.2502  1.1666  1.1666  1.0152
  1.0152  0.9947  0.9947  0.7428  0.7428  0.7019  0.7019  0.6954  0.6954  0.1853
  0.4933  0.4933  0.5285  0.5285  0.4392  0.4392  0.4819  0.3267  0.3267  0.3099
  0.3099  0.4334  0.4334  0.3830  0.3830  0.3461  0.3461  0.3949

  free energy =  -0.143280651017E+04  energy without entropy=  -0.143282671028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4530(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0642
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6158: real time    3.6161
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7533: real time    3.7746

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3741442E-03  (-0.7205461E-03)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7328805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1807  1.8125  1.8125  1.8344  1.6554  1.2722  1.2722  1.1628  1.1628  1.1026
  1.1026  0.9946  0.9946  0.7142  0.7142  0.7450  0.7450  0.7525  0.7525  0.4827
  0.4827  0.5407  0.5407  0.2250  0.4387  0.4387  0.4790  0.4392  0.4392  0.3874
  0.3874  0.3255  0.3255  0.3098  0.3098  0.3394  0.3394  0.3746  0.4136

  free energy =  -0.143280688431E+04  energy without entropy=  -0.143282681737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4530(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0658
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.0946: real time    3.0949
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.2354: real time    3.2552

 eigenvalue-minimisations  :  1408
 total energy-change (2. order) : 0.1204548E-03  (-0.1605206E-03)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7326234 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  1.9346  1.9346  1.7471  1.7471  1.5125  1.5125  1.2731  1.1536  1.1536  1.0067
  0.7891  0.7891  0.8572  0.8572  0.7729  0.7729  0.7510  0.5330  0.5330  0.5409
  0.4806  0.4806  0.4388  0.4388  0.3193  0.3193  0.4044  0.4044  0.2802  0.3685
  0.3685  0.3051  0.3206  0.3748  0.3748

  free energy =  -0.143280676386E+04  energy without entropy=  -0.143282696626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4530(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0626
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.7774: real time    2.7776
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.8489: real time    2.8680

 eigenvalue-minimisations  :  1224
 total energy-change (2. order) : 0.7800671E-04  (-0.9291478E-04)
 number of electron     896.0000350 magnetization 
 augmentation part      199.7326234 magnetization 

  free energy =  -0.143280668585E+04  energy without entropy=  -0.143282699766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5586: real time    0.5589
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.32639-16976.36862-17163.08444    11.20296  -571.95303  -362.03331
  Hartree  2495.48543  2718.02012  2636.83826   -70.32116  -426.27435  -236.30414
  E(xc)   -3988.66707 -3993.44827 -3992.95355    -0.54448    -2.00461     0.63123
  Local    2452.80486  1976.46797  2241.48750    65.49862   995.10721   583.83492
  n-local -2692.68835 -2692.68835 -2692.68835     0.00000     0.00000     0.00000
  augment  1407.10738  1407.10738  1407.10738     0.00000     0.00000     0.00000
  Kinetic 10511.04473 10515.63447 10510.49484    -3.67954     4.61223     1.16292
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.87089   -20.90679   -28.42985     2.15641    -0.51256   -12.70839
  in kB     -19.08796   -14.85131   -20.19537     1.53183    -0.36410    -9.02751
  external pressure =      -18.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.66 kB
  Total+kin.    -2.633       8.581      -3.973       2.738       1.430      -9.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.80668585 eV

  energy  without entropy=    -1432.82699766  energy(sigma->0) =    -1432.81345645
 
 d Force = 0.1275767E+00[-0.549E-02, 0.261E+00]  d Energy = 0.1271990E+00 0.378E-03
 d Force =-0.1157176E+01[-0.363E+01, 0.131E+01]  d Ewald  =-0.1156173E+01-0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1228


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.806686  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.407998 eV

  maximum distance moved by ions :      0.30E-02

    WAVPRE:  cpu time    0.5275: real time    0.6154
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4631.34       4573.41

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   19.4604: real time   19.7857


--------------------------------------- Iteration   4531(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0845
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7898: real time    3.7901
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9155: real time    3.9648

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1227200E+00  (-0.7167872E-02)
 number of electron     896.0000396 magnetization 
 augmentation part      199.7236049 magnetization 

  free energy =  -0.143292948389E+04  energy without entropy=  -0.143294806958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4531(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1096: real time    0.1287
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5887: real time    3.5891
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7926: real time    3.8128

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1119035E-01  (-0.1191070E-01)
 number of electron     896.0000396 magnetization 
 augmentation part      199.7172325 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.3550  1.7542  1.7542  1.7530  1.6271  1.5168  1.5168  1.1547  1.1547  0.9481
  0.9481  0.7763  0.7763  0.7442  0.7442  0.8124  0.7620  0.5820  0.5820  0.5452
  0.4786  0.4786  0.4841  0.4841  0.4356  0.4356  0.4615  0.4083  0.4083  0.3428
  0.3428  0.2921  0.3286  0.3286  0.3247  0.3654  0.3654

  free energy =  -0.143294067424E+04  energy without entropy=  -0.143295923885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4531(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0620
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6181: real time    3.6185
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7556: real time    3.7759

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.3987019E-03  (-0.8371188E-03)
 number of electron     896.0000396 magnetization 
 augmentation part      199.7188605 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.3118  1.8537  1.7619  1.7619  1.6298  1.4950  1.4950  1.1362  1.1362  0.9731
  0.9731  0.8022  0.8022  0.6650  0.6650  0.8318  0.7955  0.6931  0.6931  0.4706
  0.4706  0.5266  0.5266  0.4879  0.4879  0.4529  0.4529  0.3231  0.3231  0.2817
  0.3936  0.3936  0.3063  0.3116  0.3689  0.3689  0.3789  0.3789

  free energy =  -0.143294107295E+04  energy without entropy=  -0.143295958739E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4531(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0626
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.7230: real time    2.7233
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    2.8606: real time    2.8811

 eigenvalue-minimisations  :  1192
 total energy-change (2. order) :-0.3412015E-04  (-0.1138204E-03)
 number of electron     896.0000396 magnetization 
 augmentation part      199.7188401 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.3072  1.8892  1.8060  1.8060  1.6820  1.4622  1.4622  1.2334  1.1345  1.1345
  0.8832  0.8832  0.8666  0.8666  0.7134  0.7134  0.8003  0.6954  0.6218  0.5718
  0.5718  0.4898  0.4898  0.5443  0.4581  0.4581  0.2845  0.2845  0.3755  0.3755
  0.3300  0.3300  0.4138  0.4138  0.3543  0.3543  0.3695  0.3695  0.3843

  free energy =  -0.143294110707E+04  energy without entropy=  -0.143295949531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4531(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0668
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    1.9825: real time    1.9827
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.0445: real time    2.0775

 eigenvalue-minimisations  :   776
 total energy-change (2. order) : 0.5161724E-05  (-0.2641951E-04)
 number of electron     896.0000396 magnetization 
 augmentation part      199.7188401 magnetization 

  free energy =  -0.143294110190E+04  energy without entropy=  -0.143295962183E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5698: real time    0.5702
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.27635-16979.57549-17139.81543     6.19303  -565.56240  -349.87976
  Hartree  2482.28325  2716.50007  2654.63313   -73.08918  -422.87403  -226.94650
  E(xc)   -3988.46621 -3993.06736 -3992.70469    -0.29992    -2.19861     0.74001
  Local    2483.61552  1980.16551  2199.82992    72.72228   986.02394   561.41285
  n-local -2691.95040 -2691.95040 -2691.95040     0.00000     0.00000     0.00000
  augment  1407.06338  1407.06338  1407.06338     0.00000     0.00000     0.00000
  Kinetic 10509.80783 10515.16124 10508.72120    -3.99534     4.55965     1.57822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.55445   -21.33451   -29.85435     1.53087    -0.05145   -13.09519
  in kB     -19.57353   -15.15515   -21.20728     1.08747    -0.03655    -9.30227
  external pressure =      -18.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.06 kB
  Total+kin.    -3.152       8.281      -4.947       2.282       1.547      -9.384


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.94110190 eV

  energy  without entropy=    -1432.95962183  energy(sigma->0) =    -1432.94727521
 
 d Force = 0.1350599E+00[-0.590E-03, 0.271E+00]  d Energy = 0.1344161E+00 0.644E-03
 d Force =-0.2113054E+01[-0.462E+01, 0.394E+00]  d Ewald  =-0.2112112E+01-0.942E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.941102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.542414 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5241: real time    0.5886
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36870.47 KBytes
  max/ min on nodes  :       4629.09       4574.11

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   18.3337: real time   18.6487


--------------------------------------- Iteration   4532(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0603
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8691: real time    3.8694
       DOS:  cpu time    0.0018: real time    0.0036
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9951: real time    4.0207

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.1231414E+00  (-0.5663861E-02)
 number of electron     896.0000429 magnetization 
 augmentation part      199.7112328 magnetization 

  free energy =  -0.143306424852E+04  energy without entropy=  -0.143307817375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4532(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0718: real time    0.1151
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.5412: real time    3.5415
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7056: real time    3.7500

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.9545817E-02  (-0.1043207E-01)
 number of electron     896.0000428 magnetization 
 augmentation part      199.7090915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.1130  2.1130  1.8865  1.7755  1.5184  1.5184  1.2373  1.2373  1.1451  1.1451
  0.8419  0.8419  0.7879  0.7879  0.6903  0.6903  0.7214  0.7214  0.5707  0.4723
  0.4723  0.4756  0.4756  0.3621  0.3621  0.2656  0.2864  0.3107  0.3107  0.3993
  0.3993  0.4395  0.3593  0.3593  0.3746  0.4012

  free energy =  -0.143307379433E+04  energy without entropy=  -0.143308838711E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4532(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.1057
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6417: real time    3.6420
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7949: real time    3.8412

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3684684E-03  (-0.6997949E-03)
 number of electron     896.0000429 magnetization 
 augmentation part      199.7081502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.0926  2.0926  1.8425  1.8425  1.5465  1.5465  1.2165  1.2165  1.1879  1.1879
  0.8958  0.8958  0.7829  0.7829  0.6823  0.6823  0.7274  0.7274  0.6018  0.4841
  0.4841  0.4925  0.4925  0.2495  0.2495  0.3617  0.3617  0.3830  0.3830  0.3157
  0.3157  0.3335  0.3873  0.3873  0.3717  0.4255  0.4175

  free energy =  -0.143307416280E+04  energy without entropy=  -0.143308807934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4532(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0773
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.4013: real time    2.4025
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4644: real time    2.5084

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.3653368E-04  (-0.7778296E-04)
 number of electron     896.0000429 magnetization 
 augmentation part      199.7081502 magnetization 

  free energy =  -0.143307419933E+04  energy without entropy=  -0.143308815997E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0602: real time    0.0602
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17270.15208-16984.30903-17115.99452    -0.14702  -558.79292  -337.50666
  Hartree  2470.92689  2713.90799  2672.41772   -76.18449  -419.32435  -217.79564
  E(xc)   -3988.31662 -3992.68508 -3992.49915    -0.05998    -2.40187     0.85692
  Local    2510.56736  1986.45049  2157.71242    81.49508   976.46789   539.17214
  n-local -2691.19356 -2691.19356 -2691.19356     0.00000     0.00000     0.00000
  augment  1407.03171  1407.03171  1407.03171     0.00000     0.00000     0.00000
  Kinetic 10508.72737 10514.78326 10507.02154    -4.22002     4.54265     1.89535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.04041   -21.64570   -31.13532     0.88357     0.49140   -13.37789
  in kB     -19.91874   -15.37620   -22.11723     0.62765     0.34907    -9.50309
  external pressure =      -19.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.43 kB
  Total+kin.    -3.528       8.028      -5.794       1.811       1.712      -9.391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.07419933 eV

  energy  without entropy=    -1433.08815997  energy(sigma->0) =    -1433.07885288
 
 d Force = 0.1332865E+00[-0.440E-02, 0.271E+00]  d Energy = 0.1330974E+00 0.189E-03
 d Force =-0.3212608E+01[-0.576E+01,-0.669E+00]  d Ewald  =-0.3211717E+01-0.891E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0981


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.074199  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.675512 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5266: real time    0.5883
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36887.48 KBytes
  max/ min on nodes  :       4634.16       4578.75

    ORTHCH:  cpu time    0.2527: real time    0.2527
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.9324: real time   16.2207


--------------------------------------- Iteration   4533(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7962: real time    3.7965
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9246: real time    3.9507

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1132925E+00  (-0.5433489E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.7041199 magnetization 

  free energy =  -0.143318745534E+04  energy without entropy=  -0.143319449044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4533(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0670
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.5419: real time    3.5422
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6852: real time    3.7086

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.8823591E-02  (-0.9514063E-02)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6982914 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7956
  2.2810  2.0174  1.7581  1.7581  1.6575  1.6575  1.2781  1.2781  1.1629  1.1629
  0.9368  0.9368  0.7925  0.7925  0.8233  0.8233  0.5806  0.5806  0.7082  0.6136
  0.4638  0.4638  0.5138  0.5138  0.2701  0.2701  0.4514  0.4514  0.2842  0.3885
  0.3885  0.3638  0.3638  0.4497  0.3233  0.3448  0.3448  0.4108  0.3689

  free energy =  -0.143319627893E+04  energy without entropy=  -0.143320332230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4533(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0750
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4440: real time    3.4444
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5886: real time    3.6156

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4149602E-03  (-0.5378594E-03)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6992027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.3059  1.9189  1.7223  1.7223  1.7130  1.4721  1.0999  1.0999  1.0886  1.0886
  0.8616  0.8616  0.9189  0.6634  0.6634  0.6930  0.6930  0.5578  0.5578  0.4605
  0.4605  0.5176  0.5176  0.3567  0.3567  0.2928  0.2928  0.2853  0.3317  0.3317
  0.3346  0.3346  0.3794  0.4447  0.4447

  free energy =  -0.143319669389E+04  energy without entropy=  -0.143320391117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4533(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0663
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    2.3442: real time    2.3445
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4184: real time    2.4383

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1333075E-04  (-0.6736413E-04)
 number of electron     896.0000486 magnetization 
 augmentation part      199.6992027 magnetization 

  free energy =  -0.143319670723E+04  energy without entropy=  -0.143320382870E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.85598-16990.42141-17091.72330    -7.65583  -551.65871  -325.02391
  Hartree  2460.46583  2711.46796  2690.61417   -79.86896  -415.96574  -208.83317
  E(xc)   -3988.21915 -3992.30987 -3992.33715     0.16971    -2.61010     0.98139
  Local    2534.55987  1993.89758  2114.78599    91.96145   966.80709   517.19854
  n-local -2690.45960 -2690.45960 -2690.45960     0.00000     0.00000     0.00000
  augment  1407.02533  1407.02533  1407.02533     0.00000     0.00000     0.00000
  Kinetic 10507.87259 10514.53029 10505.40276    -4.36972     4.54793     2.13742
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.24261   -21.90120   -32.32329     0.23665     1.12048   -13.53973
  in kB     -20.06237   -15.55770   -22.96111     0.16810     0.79594    -9.61806
  external pressure =      -19.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.82 kB
  Total+kin.    -3.697       7.780      -6.551       1.340       1.933      -9.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.19670723 eV

  energy  without entropy=    -1433.20382870  energy(sigma->0) =    -1433.19908105
 
 d Force = 0.1226103E+00[-0.172E-01, 0.262E+00]  d Energy = 0.1225079E+00 0.102E-03
 d Force =-0.4455968E+01[-0.704E+01,-0.188E+01]  d Ewald  =-0.4455137E+01-0.831E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.196707  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.798020 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5272: real time    0.5833
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36882.98 KBytes
  max/ min on nodes  :       4629.80       4575.66

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.5653: real time   15.8509


--------------------------------------- Iteration   4534(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0641
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7418: real time    3.7423
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0629
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8735: real time    3.9024

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9357210E-01  (-0.5348680E-02)
 number of electron     896.0000562 magnetization 
 augmentation part      199.6974149 magnetization 

  free energy =  -0.143329026600E+04  energy without entropy=  -0.143328938875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4534(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0574: real time    0.1032
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5638: real time    3.5643
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7162: real time    3.7631

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.8833554E-02  (-0.9470665E-02)
 number of electron     896.0000562 magnetization 
 augmentation part      199.6923391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.2881  2.0866  1.8177  1.8177  1.5431  1.3818  1.3818  1.1934  1.1934  0.7697
  0.7697  0.9314  0.8965  0.8128  0.8128  0.7750  0.7750  0.6381  0.5413  0.5413
  0.4677  0.4677  0.5189  0.5189  0.3425  0.3425  0.2926  0.2926  0.2841  0.4645
  0.4645  0.4022  0.4022  0.3452  0.3452  0.3706  0.3706

  free energy =  -0.143329909955E+04  energy without entropy=  -0.143329835716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4534(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0601: real time    0.0995
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4607: real time    3.4612
       DOS:  cpu time    0.0021: real time    0.0057
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6139: real time    3.6578

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4182129E-03  (-0.5660018E-03)
 number of electron     896.0000562 magnetization 
 augmentation part      199.6938811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.3237  2.0933  1.8415  1.8415  1.4356  1.3801  1.3801  1.2142  1.2142  0.8221
  0.8221  1.0244  0.8885  0.8885  0.9250  0.7185  0.7185  0.6479  0.6163  0.6163
  0.5056  0.5056  0.4313  0.4313  0.3474  0.3474  0.2912  0.2912  0.2860  0.4747
  0.4747  0.4284  0.4284  0.3498  0.3498  0.3380  0.3879  0.3879

  free energy =  -0.143329951776E+04  energy without entropy=  -0.143329867162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4534(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.1183
    SETDIJ:  cpu time    0.0253: real time    0.0256
     EDDAV:  cpu time    2.2891: real time    2.2893
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3656: real time    2.4343

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2334404E-04  (-0.6954929E-04)
 number of electron     896.0000562 magnetization 
 augmentation part      199.6938811 magnetization 

  free energy =  -0.143329954111E+04  energy without entropy=  -0.143329878448E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.2069: real time    0.2069
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0406
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.33425-16997.72471-17067.10553   -16.16034  -544.17880  -312.53874
  Hartree  2451.55787  2708.73318  2708.34959   -83.60184  -412.50477  -200.25307
  E(xc)   -3988.16277 -3991.93329 -3992.21040     0.39485    -2.81306     1.10670
  Local    2554.88628  2002.88466  2072.12345   103.38628   956.79638   495.71031
  n-local -2689.85323 -2689.85323 -2689.85323     0.00000     0.00000     0.00000
  augment  1407.06174  1407.06174  1407.06174     0.00000     0.00000     0.00000
  Kinetic 10507.32582 10514.50498 10503.96415    -4.45822     4.51665     2.34256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.15002   -21.95815   -33.30170    -0.43927     1.81640   -13.63225
  in kB     -19.99660   -15.59815   -23.65614    -0.31204     1.29030    -9.68378
  external pressure =      -19.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.05 kB
  Total+kin.    -3.651       7.639      -7.137       0.846       2.201      -9.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29954111 eV

  energy  without entropy=    -1433.29878448  energy(sigma->0) =    -1433.29928890
 
 d Force = 0.1028218E+00[-0.393E-01, 0.245E+00]  d Energy = 0.1028339E+00-0.121E-04
 d Force =-0.5836956E+01[-0.845E+01,-0.322E+01]  d Ewald  =-0.5836217E+01-0.739E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1228


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.299541  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.900854 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5398: real time    0.6772
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36884.11 KBytes
  max/ min on nodes  :       4631.91       4576.22

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.5465: real time   15.9899


--------------------------------------- Iteration   4535(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0671
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6857: real time    3.6861
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8150: real time    3.8463

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6524623E-01  (-0.4990808E-02)
 number of electron     896.0000652 magnetization 
 augmentation part      199.6981401 magnetization 

  free energy =  -0.143336476399E+04  energy without entropy=  -0.143335612555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4535(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0761
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6365: real time    3.6369
       DOS:  cpu time    0.0022: real time    0.0035
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7673: real time    3.8232

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8926564E-02  (-0.9621914E-02)
 number of electron     896.0000652 magnetization 
 augmentation part      199.6921699 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8138
  2.2103  1.9650  1.9650  1.8425  1.5306  1.5306  1.1879  1.1879  1.1600  1.1600
  0.7946  0.7946  0.9408  0.7327  0.7327  0.6300  0.6300  0.4497  0.4497  0.6254
  0.5799  0.5799  0.4710  0.4710  0.2991  0.2991  0.3688  0.3688  0.2929  0.3361
  0.3878  0.3878  0.3763  0.3763  0.3673

  free energy =  -0.143337369056E+04  energy without entropy=  -0.143336515235E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4535(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.0911
    SETDIJ:  cpu time    0.0247: real time    0.0264
     EDDAV:  cpu time    3.4876: real time    3.4880
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6338: real time    3.6614

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3451740E-03  (-0.6000921E-03)
 number of electron     896.0000652 magnetization 
 augmentation part      199.6922653 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.2371  1.9887  1.9887  1.7342  1.5760  1.5760  1.1982  1.1982  1.1865  1.1865
  0.9270  0.7054  0.7054  0.7179  0.7179  0.7762  0.7762  0.4502  0.4502  0.6099
  0.5647  0.5647  0.5544  0.4996  0.2416  0.3021  0.3021  0.3743  0.3743  0.4205
  0.3151  0.3151  0.3910  0.3584  0.3584  0.3542

  free energy =  -0.143337403573E+04  energy without entropy=  -0.143336533125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4535(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0629
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3164: real time    2.3166
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3798: real time    2.4074

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3187038E-04  (-0.7291975E-04)
 number of electron     896.0000652 magnetization 
 augmentation part      199.6922653 magnetization 

  free energy =  -0.143337406760E+04  energy without entropy=  -0.143336538328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0394: real time    0.0396
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.57296-17005.99782-17042.25187   -25.47600  -536.37304  -300.15656
  Hartree  2444.29202  2706.20959  2726.58249   -87.66494  -408.95907  -192.12231
  E(xc)   -3988.17227 -3991.58265 -3992.14175     0.61184    -3.00656     1.23214
  Local    2571.58347  2012.74441  2028.99646   115.97101   946.36661   474.90140
  n-local -2689.26186 -2689.26186 -2689.26186     0.00000     0.00000     0.00000
  augment  1407.09634  1407.09634  1407.09634     0.00000     0.00000     0.00000
  Kinetic 10506.95283 10514.57219 10502.56700    -4.51671     4.46849     2.50757
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.71392   -21.85129   -34.04466    -1.07481     2.49641   -13.63776
  in kB     -19.68681   -15.52225   -24.18391    -0.76350     1.77335    -9.68769
  external pressure =      -19.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.10 kB
  Total+kin.    -3.355       7.584      -7.538       0.378       2.465      -9.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.37406760 eV

  energy  without entropy=    -1433.36538328  energy(sigma->0) =    -1433.37117283
 
 d Force = 0.7463286E-01[-0.692E-01, 0.219E+00]  d Energy = 0.7452649E-01 0.106E-03
 d Force =-0.7342207E+01[-0.999E+01,-0.469E+01]  d Ewald  =-0.7341593E+01-0.614E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1195


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.374068  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.975380 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5322: real time    0.6076
    FEWALD:  cpu time    0.0086: real time    0.0086

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4633.31       4575.23

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5620: real time   15.8965


--------------------------------------- Iteration   4536(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0613
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.7814: real time    3.7819
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9114: real time    3.9356

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2813632E-01  (-0.5534848E-02)
 number of electron     896.0000663 magnetization 
 augmentation part      199.6948395 magnetization 

  free energy =  -0.143340217205E+04  energy without entropy=  -0.143338640710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4536(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0624
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.5921: real time    3.5926
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7325: real time    3.7531

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9364081E-02  (-0.1008500E-01)
 number of electron     896.0000663 magnetization 
 augmentation part      199.6851206 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2910  2.1324  1.8317  1.7479  1.7479  1.6124  1.1701  1.1701  1.1708  1.1708
  1.0460  1.0460  0.7221  0.7221  0.8374  0.7059  0.7059  0.7199  0.6413  0.6413
  0.4525  0.4525  0.5515  0.4796  0.4796  0.2749  0.2749  0.3790  0.3790  0.2942
  0.3316  0.3316  0.3369  0.4203  0.4203  0.4475  0.3838  0.3691

  free energy =  -0.143341153613E+04  energy without entropy=  -0.143339576719E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4536(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0799
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4721: real time    3.4745
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6154: real time    3.6502

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3856694E-03  (-0.5947579E-03)
 number of electron     896.0000663 magnetization 
 augmentation part      199.6879672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8154
  2.2686  2.1194  1.8542  1.7802  1.7802  1.6346  1.1917  1.1917  1.1620  1.1620
  1.1029  1.1029  0.7741  0.7741  0.8370  0.7688  0.7688  0.7747  0.6087  0.6087
  0.4410  0.4410  0.5092  0.5092  0.5065  0.5065  0.2902  0.2902  0.3766  0.3766
  0.2935  0.3320  0.3320  0.4312  0.4136  0.3905  0.3905  0.3436  0.3601

  free energy =  -0.143341192180E+04  energy without entropy=  -0.143339611077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4536(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0602
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3055: real time    2.3058
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3760: real time    2.3940

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3797970E-04  (-0.6753763E-04)
 number of electron     896.0000663 magnetization 
 augmentation part      199.6879672 magnetization 

  free energy =  -0.143341195978E+04  energy without entropy=  -0.143339628026E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5625: real time    0.5639
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17311.60066-17014.99247-17017.27785   -35.41249  -528.26540  -287.98237
  Hartree  2438.71428  2703.19053  2744.23543   -91.68603  -405.37316  -184.31369
  E(xc)   -3988.25928 -3991.27911 -3992.14899     0.81411    -3.18362     1.35665
  Local    2584.31717  2023.73597  1986.36745   129.10040   935.65088   454.63109
  n-local -2688.76896 -2688.76896 -2688.76896     0.00000     0.00000     0.00000
  augment  1407.07254  1407.07254  1407.07254     0.00000     0.00000     0.00000
  Kinetic 10506.84502 10514.84679 10501.32724    -4.53507     4.34825     2.68596
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.31139   -21.82620   -34.82463    -1.71909     3.17695   -13.62236
  in kB     -19.40087   -15.50442   -24.73796    -1.22117     2.25677    -9.67675
  external pressure =      -19.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.19 kB
  Total+kin.    -3.075       7.441      -7.949      -0.103       2.742      -9.015


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41195978 eV

  energy  without entropy=    -1433.39628026  energy(sigma->0) =    -1433.40673327
 
 d Force = 0.3797471E-01[-0.109E+00, 0.185E+00]  d Energy = 0.3789218E-01 0.825E-04
 d Force =-0.8952204E+01[-0.116E+02,-0.628E+01]  d Ewald  =-0.8951739E+01-0.465E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.411960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.013272 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5357: real time    0.6076
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36885.80 KBytes
  max/ min on nodes  :       4634.16       4576.64

    ORTHCH:  cpu time    0.2520: real time    0.2520
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5793: real time   15.8269


--------------------------------------- Iteration   4537(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0764
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7267: real time    3.7271
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8553: real time    3.8958

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1704425E-01  (-0.6841748E-02)
 number of electron     896.0000568 magnetization 
 augmentation part      199.6879735 magnetization 

  free energy =  -0.143339487755E+04  energy without entropy=  -0.143337355706E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4537(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0599
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6568: real time    3.6572
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7867: real time    3.8134

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1047470E-01  (-0.1122163E-01)
 number of electron     896.0000568 magnetization 
 augmentation part      199.6898789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8175
  2.1815  2.1815  1.9767  1.6465  1.6465  1.4919  1.3476  1.1773  1.1773  1.0518
  1.0518  0.7047  0.7047  0.9103  0.8065  0.8065  0.6199  0.6199  0.5872  0.4993
  0.4993  0.5076  0.4404  0.4404  0.2489  0.4343  0.4343  0.3351  0.3351  0.2908
  0.4141  0.4141  0.3369  0.3624  0.3624  0.3829

  free energy =  -0.143340535226E+04  energy without entropy=  -0.143338452101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4537(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0793
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3566: real time    3.3570
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5050: real time    3.5330

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4412374E-03  (-0.6151208E-03)
 number of electron     896.0000568 magnetization 
 augmentation part      199.6893868 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.1882  2.1882  1.9909  1.6641  1.6641  1.4341  1.4341  1.1885  1.1885  1.0522
  1.0522  0.7670  0.7670  0.9081  0.8051  0.8051  0.5942  0.5942  0.4440  0.4440
  0.5850  0.5850  0.2404  0.4339  0.4339  0.4957  0.4565  0.4565  0.3435  0.3435
  0.2963  0.3266  0.4069  0.4069  0.3629  0.3629  0.3952

  free energy =  -0.143340579349E+04  energy without entropy=  -0.143338486501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4537(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0652
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3390: real time    2.3394
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4104: real time    2.4318

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5326289E-04  (-0.7423732E-04)
 number of electron     896.0000568 magnetization 
 augmentation part      199.6893868 magnetization 

  free energy =  -0.143340584676E+04  energy without entropy=  -0.143338490314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1978: real time    0.1979
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.48252-17024.44272-16992.30908   -45.77462  -519.88375  -276.12023
  Hartree  2434.67305  2700.51969  2762.12878   -95.80852  -401.75942  -177.18007
  E(xc)   -3988.40158 -3991.00125 -3992.20724     1.00678    -3.34243     1.48152
  Local    2593.61003  2035.03385  1943.84192   142.79362   924.65854   435.44745
  n-local -2688.37751 -2688.37751 -2688.37751     0.00000     0.00000     0.00000
  augment  1407.07975  1407.07975  1407.07975     0.00000     0.00000     0.00000
  Kinetic 10506.99156 10515.34337 10500.24329    -4.51713     4.17157     2.87686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.53870   -21.47630   -35.23157    -2.29987     3.84451   -13.49447
  in kB     -18.85198   -15.25587   -25.02703    -1.63373     2.73098    -9.58591
  external pressure =      -19.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.03 kB
  Total+kin.    -2.526       7.503      -8.082      -0.546       3.030      -8.849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.40584676 eV

  energy  without entropy=    -1433.38490314  energy(sigma->0) =    -1433.39886555
 
 d Force =-0.6036870E-02[-0.154E+00, 0.142E+00]  d Energy =-0.6113020E-02 0.762E-04
 d Force =-0.1063699E+02[-0.133E+02,-0.794E+01]  d Ewald  =-0.1063671E+02-0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.405847  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.007159 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5318: real time    0.5926
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4629.66       4577.20

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5016: real time   15.7464


--------------------------------------- Iteration   4538(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0926
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7690: real time    3.7695
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8985: real time    3.9553

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6617744E-01  (-0.6332485E-02)
 number of electron     896.0000452 magnetization 
 augmentation part      199.7000272 magnetization 

  free energy =  -0.143333961605E+04  energy without entropy=  -0.143331553355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4538(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0693
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6094: real time    3.6097
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0619
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7485: real time    3.7746

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9755999E-02  (-0.1045435E-01)
 number of electron     896.0000452 magnetization 
 augmentation part      199.6935711 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.1561  2.1561  2.0068  1.7771  1.7771  1.4596  1.4596  1.2115  1.2115  1.0608
  1.0608  0.9070  0.9070  0.6046  0.6046  0.8633  0.8633  0.7971  0.5960  0.5960
  0.4849  0.4849  0.5432  0.5432  0.5633  0.2542  0.2542  0.4727  0.4727  0.3570
  0.3570  0.3881  0.3881  0.3109  0.4057  0.3632  0.3632  0.3799  0.3560

  free energy =  -0.143334937205E+04  energy without entropy=  -0.143332502418E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4538(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0608
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5191: real time    3.5195
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0074: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6501: real time    3.6781

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4675746E-03  (-0.6085342E-03)
 number of electron     896.0000452 magnetization 
 augmentation part      199.6925512 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8237
  2.3355  2.1287  1.8701  1.7370  1.7370  1.4177  1.4177  1.1415  1.1415  0.9044
  0.9044  1.0793  1.0303  0.6103  0.6103  0.5170  0.5170  0.5835  0.5835  0.6174
  0.6174  0.4677  0.4677  0.2411  0.4580  0.4580  0.3118  0.3279  0.3279  0.3756
  0.3756  0.3583  0.3583  0.4108  0.3896

  free energy =  -0.143334983963E+04  energy without entropy=  -0.143332564843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4538(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0611: real time    0.1275
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.3170: real time    2.3174
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4051: real time    2.4731

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5695290E-04  (-0.7484367E-04)
 number of electron     896.0000452 magnetization 
 augmentation part      199.6925512 magnetization 

  free energy =  -0.143334989658E+04  energy without entropy=  -0.143332559202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5602: real time    0.5605
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.32179-17034.07108-16967.48330   -56.36795  -511.26254  -264.66976
  Hartree  2432.10597  2697.98066  2779.06809   -99.90593  -398.06591  -170.30059
  E(xc)   -3988.61428 -3990.77326 -3992.32913     1.18301    -3.47028     1.60080
  Local    2599.43859  2046.38064  1902.62767   156.70501   913.36044   416.89487
  n-local -2688.08768 -2688.08768 -2688.08768     0.00000     0.00000     0.00000
  augment  1407.05758  1407.05758  1407.05758     0.00000     0.00000     0.00000
  Kinetic 10507.31027 10516.00927 10499.34007    -4.45666     3.90627     3.09803
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.74282   -21.13535   -35.43819    -2.84252     4.46798   -13.37665
  in kB     -18.28662   -15.01367   -25.17381    -2.01921     3.17386    -9.50221
  external pressure =      -19.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.83 kB
  Total+kin.    -1.952       7.536      -8.062      -0.972       3.310      -8.712


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.34989658 eV

  energy  without entropy=    -1433.32559202  energy(sigma->0) =    -1433.34179506
 
 d Force =-0.5560964E-01[-0.205E+00, 0.942E-01]  d Energy =-0.5595018E-01 0.341E-03
 d Force =-0.1235824E+02[-0.151E+02,-0.965E+01]  d Ewald  =-0.1235817E+02-0.753E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1508


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.349897  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.951209 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5303: real time    0.6289
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4631.06       4580.30

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6579: real time   16.0864


--------------------------------------- Iteration   4539(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1431
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7344: real time    3.7348
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0600: real time    0.0602
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8614: real time    3.9692

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1206796E+00  (-0.6303886E-02)
 number of electron     896.0000398 magnetization 
 augmentation part      199.7001054 magnetization 

  free energy =  -0.143322916001E+04  energy without entropy=  -0.143320303763E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4539(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0634
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.5885: real time    3.5889
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7193: real time    3.7483

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1055826E-01  (-0.1123135E-01)
 number of electron     896.0000398 magnetization 
 augmentation part      199.6994771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.3193  2.1473  1.8577  1.7447  1.7447  1.4430  1.4430  1.2575  1.1178  1.1178
  1.0349  1.0349  0.9367  0.6760  0.6760  0.6820  0.6820  0.6311  0.6311  0.5455
  0.5455  0.5333  0.5333  0.4907  0.4907  0.2821  0.3161  0.3161  0.3992  0.3992
  0.3693  0.3693  0.4027  0.4027  0.3531  0.3531  0.3168

  free energy =  -0.143323971827E+04  energy without entropy=  -0.143321381794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4539(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0751
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.4272: real time    3.4276
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5686: real time    3.5981

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4857348E-03  (-0.6403991E-03)
 number of electron     896.0000398 magnetization 
 augmentation part      199.6986784 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8241
  2.3237  2.1406  1.8472  1.7058  1.7058  1.5116  1.5116  1.3026  1.1367  1.1367
  1.0048  1.0048  0.9757  0.7076  0.7076  0.7680  0.7680  0.5744  0.5744  0.6260
  0.6260  0.4321  0.4321  0.5329  0.5329  0.4001  0.4001  0.3219  0.3219  0.2925
  0.3932  0.3932  0.4074  0.3905  0.3905  0.3164  0.3464  0.3504

  free energy =  -0.143324020400E+04  energy without entropy=  -0.143321425775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4539(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1106
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.4020: real time    2.4023
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5124: real time    2.5417

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4406293E-04  (-0.7920534E-04)
 number of electron     896.0000398 magnetization 
 augmentation part      199.6986784 magnetization 

  free energy =  -0.143324024806E+04  energy without entropy=  -0.143321440261E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5661: real time    0.5665
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0417: real time    0.0429
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.25724-17043.59348-16942.95557   -66.99925  -502.44012  -253.72608
  Hartree  2431.23242  2695.96765  2796.46798  -103.77069  -394.02602  -164.01173
  E(xc)   -3988.88844 -3990.59205 -3992.51383     1.34400    -3.56619     1.71287
  Local    2601.85712  2057.29672  1861.58973   170.44678   901.48551   399.38836
  n-local -2687.87000 -2687.87000 -2687.87000     0.00000     0.00000     0.00000
  augment  1407.02735  1407.02735  1407.02735     0.00000     0.00000     0.00000
  Kinetic 10507.75100 10516.83755 10498.63205    -4.36121     3.55672     3.34739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.77928   -20.55773   -35.25377    -3.34037     5.00990   -13.28919
  in kB     -17.60217   -14.60335   -25.04281    -2.37286     3.55882    -9.44009
  external pressure =      -19.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.43 kB
  Total+kin.    -1.251       7.718      -7.755      -1.377       3.561      -8.620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.24024806 eV

  energy  without entropy=    -1433.21440261  energy(sigma->0) =    -1433.23163291
 
 d Force =-0.1094108E+00[-0.260E+00, 0.415E-01]  d Energy =-0.1096485E+00 0.238E-03
 d Force =-0.1407013E+02[-0.168E+02,-0.114E+02]  d Ewald  =-0.1407025E+02 0.115E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.240248  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.841561 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5261: real time    0.6772
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36870.89 KBytes
  max/ min on nodes  :       4632.33       4583.67

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6131: real time   16.0576


--------------------------------------- Iteration   4540(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0948
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8060: real time    3.8064
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9307: real time    3.9903

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1754179E+00  (-0.5999416E-02)
 number of electron     896.0000407 magnetization 
 augmentation part      199.7091564 magnetization 

  free energy =  -0.143306478606E+04  energy without entropy=  -0.143303798216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4540(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6251: real time    3.6254
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7549: real time    3.7905

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1030314E-01  (-0.1099976E-01)
 number of electron     896.0000407 magnetization 
 augmentation part      199.7054932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8264
  2.3230  2.1994  1.8388  1.7532  1.7532  1.6316  1.2370  1.2370  1.1712  1.1712
  0.8914  0.8914  0.8801  0.7836  0.7836  0.5418  0.5418  0.4935  0.4935  0.5576
  0.5576  0.2285  0.4454  0.4454  0.4005  0.4005  0.3287  0.3287  0.2990  0.4316
  0.4316  0.3284  0.3549  0.3905  0.3789

  free energy =  -0.143307508920E+04  energy without entropy=  -0.143304847359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4540(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0615
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5071: real time    3.5074
       DOS:  cpu time    0.0019: real time    0.0048
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6431: real time    3.6661

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4724743E-03  (-0.6065895E-03)
 number of electron     896.0000407 magnetization 
 augmentation part      199.7063063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8269
  2.3194  2.2076  1.8228  1.7662  1.7662  1.6445  1.2714  1.2714  1.1910  1.1910
  0.9177  0.9177  0.8814  0.8814  0.6270  0.6270  0.6924  0.5536  0.5536  0.5201
  0.5201  0.4486  0.4486  0.2292  0.4470  0.4470  0.4218  0.4218  0.3293  0.3293
  0.3089  0.3089  0.3704  0.3704  0.3539  0.3907

  free energy =  -0.143307556168E+04  energy without entropy=  -0.143304896434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4540(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0697
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    2.3921: real time    2.3927
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4537: real time    2.4907

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.2385141E-04  (-0.7336091E-04)
 number of electron     896.0000407 magnetization 
 augmentation part      199.7063063 magnetization 

  free energy =  -0.143307558553E+04  energy without entropy=  -0.143304888837E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5574: real time    0.5580
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0652
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17319.45511-17052.72795-16918.89789   -77.47968  -493.46027  -243.37872
  Hartree  2431.46758  2694.17138  2813.27912  -107.55204  -389.87664  -158.27767
  E(xc)   -3989.21912 -3990.45547 -3992.75581     1.48665    -3.62770     1.81821
  Local    2601.50551  2067.65291  1821.80909   184.01926   889.30855   383.02807
  n-local -2687.77309 -2687.77309 -2687.77309     0.00000     0.00000     0.00000
  augment  1406.98281  1406.98281  1406.98281     0.00000     0.00000     0.00000
  Kinetic 10508.36375 10517.86717 10498.21616    -4.19838     3.11519     3.62603
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.75915   -19.91373   -34.77109    -3.72418     5.45914   -13.18409
  in kB     -16.87751   -14.14588   -24.69993    -2.64550     3.87795    -9.36542
  external pressure =      -18.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      0.07 kB
  Total+kin.    -0.502       7.931      -7.231      -1.714       3.778      -8.537


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.07558553 eV

  energy  without entropy=    -1433.04888837  energy(sigma->0) =    -1433.06668647
 
 d Force =-0.1646343E+00[-0.316E+00,-0.134E-01]  d Energy =-0.1646625E+00 0.282E-04
 d Force =-0.1572433E+02[-0.184E+02,-0.130E+02]  d Ewald  =-0.1572467E+02 0.338E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.075586  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.676898 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5309: real time    0.7794
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4627.12       4590.00

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.7450: real time   16.2892


--------------------------------------- Iteration   4541(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1244
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8144: real time    3.8159
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9403: real time    4.0305

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2291555E+00  (-0.5846027E-02)
 number of electron     896.0000351 magnetization 
 augmentation part      199.7194076 magnetization 

  free energy =  -0.143284640620E+04  energy without entropy=  -0.143281902962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4541(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0716
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5773: real time    3.5777
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7187: real time    3.7511

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1018017E-01  (-0.1081340E-01)
 number of electron     896.0000351 magnetization 
 augmentation part      199.7189288 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8296
  2.3211  2.2247  1.8531  1.8531  1.8420  1.4699  1.4699  1.2323  1.1270  1.1270
  1.1254  1.1254  0.9286  0.8366  0.8366  0.6373  0.6373  0.6961  0.5443  0.5443
  0.5203  0.5203  0.4125  0.4125  0.4684  0.4684  0.2725  0.3044  0.3044  0.3147
  0.4219  0.4219  0.3777  0.3777  0.3528  0.3528  0.3944  0.3944

  free energy =  -0.143285658637E+04  energy without entropy=  -0.143282926098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4541(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0982
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5504: real time    3.5507
       DOS:  cpu time    0.0019: real time    0.0037
    CHARGE:  cpu time    0.0597: real time    0.0622
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6792: real time    3.7418

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4514495E-03  (-0.6272171E-03)
 number of electron     896.0000351 magnetization 
 augmentation part      199.7180955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8265
  2.3387  2.2153  1.8631  1.8631  1.8437  1.6155  1.3817  1.3817  1.1268  1.1268
  1.1017  1.1017  0.8586  0.8586  0.9172  0.7075  0.6128  0.6128  0.5412  0.5412
  0.5022  0.5022  0.4101  0.4101  0.5201  0.4970  0.4970  0.2814  0.3024  0.3024
  0.3808  0.3808  0.4203  0.4203  0.3415  0.3415  0.3374  0.3895  0.3870

  free energy =  -0.143285703782E+04  energy without entropy=  -0.143282980963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4541(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.1400
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    2.3324: real time    2.3326
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4066: real time    2.5004

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2941631E-04  (-0.7069228E-04)
 number of electron     896.0000351 magnetization 
 augmentation part      199.7180955 magnetization 

  free energy =  -0.143285706724E+04  energy without entropy=  -0.143282984291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0715: real time    0.0715
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5628: real time    0.5632
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17317.10900-17061.20326-16895.50319   -87.62744  -484.37196  -233.70749
  Hartree  2433.23722  2692.98922  2829.34933  -110.91629  -385.49872  -153.22904
  E(xc)   -3989.60538 -3990.36327 -3993.04618     1.61169    -3.64722     1.91443
  Local    2598.17337  2076.90022  1783.69149   196.84674   876.77621   367.99282
  n-local -2687.78683 -2687.78683 -2687.78683     0.00000     0.00000     0.00000
  augment  1406.92568  1406.92568  1406.92568     0.00000     0.00000     0.00000
  Kinetic 10509.12093 10519.06684 10498.06968    -3.96894     2.54488     3.93139
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.67549   -19.10286   -33.93150    -4.05424     5.80319   -13.09789
  in kB     -16.10772   -13.56988   -24.10352    -2.87996     4.12234    -9.30419
  external pressure =      -17.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.70 kB
  Total+kin.     0.300       8.251      -6.449      -2.027       3.956      -8.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.85706724 eV

  energy  without entropy=    -1432.82984291  energy(sigma->0) =    -1432.84799246
 
 d Force =-0.2185442E+00[-0.369E+00,-0.677E-01]  d Energy =-0.2185183E+00-0.259E-04
 d Force =-0.1726501E+02[-0.200E+02,-0.146E+02]  d Ewald  =-0.1726548E+02 0.474E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.857067  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.458380 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5372: real time    0.5987
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4629.23       4591.12

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.7246: real time   16.1949


--------------------------------------- Iteration   4542(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0650
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8308: real time    3.8311
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9559: real time    3.9852

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2792713E+00  (-0.6972530E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7319625 magnetization 

  free energy =  -0.143257776656E+04  energy without entropy=  -0.143254884552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4542(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6011: real time    3.6015
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7266: real time    3.7656

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1051023E-01  (-0.1116968E-01)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7323075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8410
  2.2851  2.1180  2.1180  1.9265  1.7411  1.7411  1.6250  1.1791  1.1791  1.0471
  1.0471  0.8827  0.8827  0.7104  0.7104  0.5908  0.5908  0.6245  0.6245  0.5481
  0.4667  0.4667  0.4060  0.4060  0.4824  0.4824  0.2979  0.2979  0.4067  0.4067
  0.2760  0.2921  0.3129  0.3369  0.3827  0.3827

  free energy =  -0.143258827679E+04  energy without entropy=  -0.143255951505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4542(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5038: real time    3.5042
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6426: real time    3.6677

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4780717E-03  (-0.6359618E-03)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7319833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8421
  2.2293  2.2293  2.2140  1.9209  1.8192  1.8192  1.6148  1.1837  1.1837  1.0568
  1.0568  0.7763  0.7763  0.8213  0.8213  0.7596  0.5897  0.5897  0.5076  0.5076
  0.5696  0.5696  0.4202  0.4202  0.4966  0.2582  0.3967  0.3967  0.2798  0.3118
  0.3118  0.3132  0.4084  0.4084  0.4169  0.3512  0.3512

  free energy =  -0.143258875487E+04  energy without entropy=  -0.143255984039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4542(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0621
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3498: real time    2.3500
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4112: real time    2.4402

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4760156E-04  (-0.6921395E-04)
 number of electron     896.0000166 magnetization 
 augmentation part      199.7319833 magnetization 

  free energy =  -0.143258880247E+04  energy without entropy=  -0.143255991536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5624: real time    0.5627
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17313.43094-17068.76056-16872.98386   -97.26998  -475.22866  -224.77926
  Hartree  2436.06190  2692.46951  2845.12459  -113.97981  -381.09948  -148.60433
  E(xc)   -3990.03915 -3990.31106 -3993.37862     1.71859    -3.63054     1.99944
  Local    2592.58628  2084.75530  1746.99410   208.92066   864.11509   354.10254
  n-local -2687.89588 -2687.89588 -2687.89588     0.00000     0.00000     0.00000
  augment  1406.86624  1406.86624  1406.86624     0.00000     0.00000     0.00000
  Kinetic 10509.99676 10520.38928 10498.18815    -3.66900     1.86748     4.25049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.48627   -18.11865   -32.71675    -4.27955     6.02388   -13.03112
  in kB     -15.26295   -12.87073   -23.24061    -3.04001     4.27911    -9.25676
  external pressure =      -17.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.49 kB
  Total+kin.     1.183       8.687      -5.399      -2.280       4.082      -8.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.58880247 eV

  energy  without entropy=    -1432.55991536  energy(sigma->0) =    -1432.57917343
 
 d Force =-0.2681590E+00[-0.418E+00,-0.119E+00]  d Energy =-0.2682648E+00 0.106E-03
 d Force =-0.1863931E+02[-0.213E+02,-0.160E+02]  d Ewald  =-0.1863990E+02 0.595E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1259


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.588802  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.190115 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5383: real time    0.6324
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36879.61 KBytes
  max/ min on nodes  :       4630.78       4593.80

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6899: real time   16.0040


--------------------------------------- Iteration   4543(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0641
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8263: real time    3.8267
       DOS:  cpu time    0.0021: real time    0.0594
    CHARGE:  cpu time    0.0594: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0046
    --------------------------------------------
      LOOP:  cpu time    3.9539: real time    4.0416

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3231371E+00  (-0.7784109E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7486521 magnetization 

  free energy =  -0.143226561773E+04  energy without entropy=  -0.143223314089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4543(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0664
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6136: real time    3.6140
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7522: real time    3.7755

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1163546E-01  (-0.1234577E-01)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7484366 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8445
  2.2450  2.2450  2.2375  1.9141  1.8200  1.8200  1.6296  1.1685  1.1685  1.1312
  1.1312  0.9399  0.9399  0.9551  0.7608  0.7015  0.7015  0.6216  0.6216  0.5776
  0.5776  0.5516  0.4460  0.4460  0.5083  0.5083  0.3987  0.3987  0.2694  0.3016
  0.3016  0.4146  0.3890  0.3890  0.3087  0.3618  0.3618  0.3308  0.3409

  free energy =  -0.143227725319E+04  energy without entropy=  -0.143224514039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4543(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1270
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4653: real time    3.4656
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5970: real time    3.6873

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5460928E-03  (-0.6978234E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7480837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8261
  2.2743  2.0804  2.0804  2.0114  1.9214  1.6027  1.2304  1.0962  1.0962  0.9044
  0.8380  0.8118  0.8118  0.6684  0.6684  0.6797  0.6797  0.5754  0.5754  0.6070
  0.3878  0.3878  0.5128  0.5128  0.4174  0.4174  0.3086  0.3086  0.3086  0.3086
  0.3494  0.3494  0.3564  0.3876  0.3876

  free energy =  -0.143227779928E+04  energy without entropy=  -0.143224559075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4543(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0501: real time    0.0897
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4347: real time    2.4349
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5124: real time    2.5516

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.5609167E-04  (-0.8462699E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.7480837 magnetization 

  free energy =  -0.143227785537E+04  energy without entropy=  -0.143224564239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5556: real time    0.5560
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0645: real time    0.0650
    FORHAR:  cpu time    0.0408: real time    0.0425
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.64860-17075.16155-16851.57110  -106.24785  -466.08893  -216.64625
  Hartree  2440.39576  2692.37326  2859.96324  -116.69207  -376.37671  -144.58593
  E(xc)   -3990.51278 -3990.30164 -3993.74716     1.80730    -3.57272     2.07019
  Local    2584.46071  2091.24650  1712.53830   220.01132   851.03312   341.60237
  n-local -2688.12021 -2688.12021 -2688.12021     0.00000     0.00000     0.00000
  augment  1406.79386  1406.79386  1406.79386     0.00000     0.00000     0.00000
  Kinetic 10510.97849 10521.82138 10498.57211    -3.31221     1.07156     4.57838
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.28425   -16.97988   -31.20244    -4.43350     6.06631   -12.98124
  in kB     -14.40909   -12.06180   -22.16491    -3.14937     4.30925    -9.22133
  external pressure =      -16.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      2.39 kB
  Total+kin.     2.082       9.232      -4.136      -2.495       4.118      -8.496


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.27785537 eV

  energy  without entropy=    -1432.24564239  energy(sigma->0) =    -1432.26711771
 
 d Force =-0.3107433E+00[-0.459E+00,-0.163E+00]  d Energy =-0.3109471E+00 0.204E-03
 d Force =-0.1979324E+02[-0.224E+02,-0.172E+02]  d Ewald  =-0.1979390E+02 0.660E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1644


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0040
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0010: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.277855  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.879168 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5355: real time    0.6485
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36875.53 KBytes
  max/ min on nodes  :       4630.36       4591.55

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.7654: real time   16.2487


--------------------------------------- Iteration   4544(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0599
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8384: real time    3.8387
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9652: real time    3.9886

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.3548353E+00  (-0.5988321E-02)
 number of electron     895.9999576 magnetization 
 augmentation part      199.7650042 magnetization 

  free energy =  -0.143192296395E+04  energy without entropy=  -0.143188546885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4544(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0641
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6124: real time    3.6127
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7470: real time    3.7707

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1035726E-01  (-0.1103088E-01)
 number of electron     895.9999576 magnetization 
 augmentation part      199.7666814 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8246
  2.2690  2.0831  2.0831  2.0119  1.9364  1.6352  1.3116  1.1137  1.1137  1.0434
  1.0434  0.8233  0.8233  0.6342  0.6342  0.7702  0.7351  0.5779  0.5779  0.6267
  0.3982  0.3982  0.4580  0.4580  0.5012  0.5012  0.3741  0.3741  0.4198  0.4198
  0.3968  0.3427  0.3427  0.3051  0.3051  0.3283  0.3389

  free energy =  -0.143193332121E+04  energy without entropy=  -0.143189564718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4544(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0668
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.5038: real time    3.5042
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6427: real time    3.6656

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4588752E-03  (-0.6237950E-03)
 number of electron     895.9999576 magnetization 
 augmentation part      199.7647124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8170
  2.2649  2.1268  2.1268  1.9721  1.9721  1.5937  1.3129  1.1257  1.1257  1.0702
  1.0702  0.8455  0.8455  0.7769  0.7769  0.6335  0.6335  0.5740  0.5740  0.6379
  0.4766  0.4766  0.5752  0.2103  0.4280  0.4280  0.4850  0.3380  0.3380  0.3771
  0.3771  0.3083  0.3083  0.3253  0.4139  0.3967  0.3628  0.3628

  free energy =  -0.143193378009E+04  energy without entropy=  -0.143189631144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4544(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3678: real time    2.3680
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4309: real time    2.4572

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3874896E-04  (-0.7013856E-04)
 number of electron     895.9999576 magnetization 
 augmentation part      199.7647124 magnetization 

  free energy =  -0.143193381884E+04  energy without entropy=  -0.143189638149E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0658: real time    0.0660
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17302.99629-17080.19547-16831.51042  -114.41733  -457.01796  -209.34323
  Hartree  2445.12370  2693.37128  2873.82983  -118.84442  -371.55657  -141.34967
  E(xc)   -3991.03562 -3990.33682 -3994.15126     1.88022    -3.47630     2.12243
  Local    2575.05744  2095.39137  1680.48142   229.80554   837.80869   330.72115
  n-local -2688.41895 -2688.41895 -2688.41895     0.00000     0.00000     0.00000
  augment  1406.68545  1406.68545  1406.68545     0.00000     0.00000     0.00000
  Kinetic 10512.08755 10523.31362 10499.19117    -2.93557     0.20213     4.91532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.12819   -15.82101   -29.52423    -4.51155     5.96000   -12.93400
  in kB     -13.58787   -11.23858   -20.97278    -3.20482     4.23373    -9.18777
  external pressure =      -15.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.33 kB
  Total+kin.     2.953       9.795      -2.759      -2.667       4.085      -8.541


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.93381884 eV

  energy  without entropy=    -1431.89638149  energy(sigma->0) =    -1431.92133972
 
 d Force =-0.3438013E+00[-0.489E+00,-0.198E+00]  d Energy =-0.3440365E+00 0.235E-03
 d Force =-0.2067806E+02[-0.233E+02,-0.181E+02]  d Ewald  =-0.2067874E+02 0.675E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.933819  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.535131 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5290: real time    0.6626
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36883.12 KBytes
  max/ min on nodes  :       4629.09       4592.81

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.011
     LOOP+:  cpu time   15.7228: real time   16.0965


--------------------------------------- Iteration   4545(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0602
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7977: real time    3.7981
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9241: real time    3.9477

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3764128E+00  (-0.5359751E-02)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7824918 magnetization 

  free energy =  -0.143155736726E+04  energy without entropy=  -0.143151285675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4545(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5993: real time    3.5996
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7354: real time    3.7558

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9823545E-02  (-0.1049128E-01)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7815856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8206
  2.1369  2.1369  2.1140  2.0497  1.6607  1.4931  1.2017  1.2017  1.0400  1.0400
  0.9102  0.9102  0.6571  0.6571  0.6906  0.6906  0.7403  0.4975  0.4975  0.5819
  0.4341  0.4341  0.2443  0.4030  0.4030  0.3002  0.3002  0.4692  0.4692  0.3420
  0.3609  0.4096  0.4096  0.4177  0.4177

  free energy =  -0.143156719080E+04  energy without entropy=  -0.143152271380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4545(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0628
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5013: real time    3.5016
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6371: real time    3.6570

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4343735E-03  (-0.5936772E-03)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7826357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.1463  2.1463  2.1121  2.0545  1.5669  1.4832  1.1800  1.1800  1.1024  1.1024
  1.0289  1.0289  0.6147  0.6147  0.6819  0.6819  0.7369  0.5145  0.5145  0.5805
  0.4320  0.4320  0.2654  0.2654  0.4390  0.4390  0.3970  0.3970  0.3266  0.3400
  0.3400  0.4698  0.4698  0.3774  0.4218  0.4151

  free energy =  -0.143156762518E+04  energy without entropy=  -0.143152331575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4545(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2385: real time    2.2387
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3003: real time    2.3267

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3814060E-04  (-0.6326154E-04)
 number of electron     895.9999355 magnetization 
 augmentation part      199.7826357 magnetization 

  free energy =  -0.143156766332E+04  energy without entropy=  -0.143152335002E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0397: real time    0.0398
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17296.70809-17083.68788-16813.05326  -121.65422  -448.08589  -202.88583
  Hartree  2450.80415  2694.66877  2887.15060  -120.42121  -366.51883  -138.40685
  E(xc)   -3991.59137 -3990.41412 -3994.57642     1.94087    -3.34511     2.15775
  Local    2564.10396  2097.90335  1650.67018   238.18017   824.35351   320.96256
  n-local -2688.77440 -2688.77440 -2688.77440     0.00000     0.00000     0.00000
  augment  1406.55898  1406.55898  1406.55898     0.00000     0.00000     0.00000
  Kinetic 10513.27552 10524.83048 10499.98550    -2.58795    -0.69856     5.25087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.96272   -14.54629   -27.67031    -4.54235     5.70511   -12.92151
  in kB     -12.75997   -10.33308   -19.65583    -3.22669     4.05267    -9.17890
  external pressure =      -14.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      4.34 kB
  Total+kin.     3.833      10.451      -1.263      -2.814       3.982      -8.636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.56766332 eV

  energy  without entropy=    -1431.52335002  energy(sigma->0) =    -1431.55289222
 
 d Force =-0.3657165E+00[-0.509E+00,-0.223E+00]  d Energy =-0.3661555E+00 0.439E-03
 d Force =-0.2125229E+02[-0.238E+02,-0.187E+02]  d Ewald  =-0.2125292E+02 0.623E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.567663  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.168976 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5299: real time    0.6286
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4629.66       4592.39

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.5376: real time   15.8119


--------------------------------------- Iteration   4546(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0666
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8170: real time    3.8173
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9457: real time    3.9733

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3863583E+00  (-0.5708538E-02)
 number of electron     895.9999267 magnetization 
 augmentation part      199.7983409 magnetization 

  free energy =  -0.143118126692E+04  energy without entropy=  -0.143112956851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4546(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0621
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6042: real time    3.6045
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7317: real time    3.7600

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1030164E-01  (-0.1099300E-01)
 number of electron     895.9999267 magnetization 
 augmentation part      199.7985368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.1544  2.1544  2.0991  2.0578  1.5441  1.5441  1.2065  1.2065  1.2200  1.2200
  1.0274  1.0274  0.8135  0.5753  0.5753  0.6713  0.6713  0.6763  0.6763  0.6415
  0.4466  0.4466  0.4975  0.4975  0.2405  0.3956  0.3956  0.3006  0.4972  0.3359
  0.3359  0.3669  0.3669  0.4502  0.4502  0.4441  0.3771  0.4004

  free energy =  -0.143119156856E+04  energy without entropy=  -0.143114000502E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4546(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0597
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5311: real time    3.5314
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6677: real time    3.6856

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4809488E-03  (-0.6066695E-03)
 number of electron     895.9999267 magnetization 
 augmentation part      199.8003456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8162
  2.1614  2.0605  2.0605  1.9684  1.6339  1.6339  1.2349  1.2349  1.1965  1.1965
  1.1103  1.1103  0.8368  0.7751  0.7751  0.5807  0.5807  0.6797  0.6797  0.5943
  0.5943  0.4716  0.4716  0.2266  0.4060  0.4060  0.2828  0.4100  0.4100  0.5226
  0.3347  0.3705  0.3705  0.3531  0.3738  0.4431  0.4431  0.4359  0.4004

  free energy =  -0.143119204951E+04  energy without entropy=  -0.143114051128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4546(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.1531
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3182: real time    2.3187
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3803: real time    2.4993

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3740517E-04  (-0.6608970E-04)
 number of electron     895.9999267 magnetization 
 augmentation part      199.8003456 magnetization 

  free energy =  -0.143119208691E+04  energy without entropy=  -0.143114056430E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17290.01393-17085.50719-16796.44468  -127.85625  -439.36710  -197.26734
  Hartree  2457.04516  2696.84452  2899.23885  -121.28145  -361.39419  -136.10605
  E(xc)   -3992.16906 -3990.52295 -3995.00478     1.99261    -3.18383     2.17602
  Local    2552.18369  2098.05137  1623.95565   244.88572   810.83766   312.78305
  n-local -2689.13268 -2689.13268 -2689.13268     0.00000     0.00000     0.00000
  augment  1406.43196  1406.43196  1406.43196     0.00000     0.00000     0.00000
  Kinetic 10514.54279 10526.35257 10500.92475    -2.31136    -1.57886     5.56893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.74354   -13.11388   -25.66241    -4.57072     5.31366   -12.84538
  in kB     -11.89391    -9.31556   -18.22950    -3.24685     3.77460    -9.12482
  external pressure =      -13.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      5.44 kB
  Total+kin.     4.752      11.235       0.334      -2.964       3.815      -8.711


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.19208691 eV

  energy  without entropy=    -1431.14056430  energy(sigma->0) =    -1431.17491271
 
 d Force =-0.3753329E+00[-0.516E+00,-0.235E+00]  d Energy =-0.3755764E+00 0.243E-03
 d Force =-0.2148285E+02[-0.240E+02,-0.190E+02]  d Ewald  =-0.2148338E+02 0.526E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1533


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0048
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.192087  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.793399 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5203: real time    0.6355
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36881.86 KBytes
  max/ min on nodes  :       4626.98       4592.11

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.6601: real time   16.0918


--------------------------------------- Iteration   4547(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0858
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7966: real time    3.7971
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9253: real time    3.9721

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3840459E+00  (-0.6242215E-02)
 number of electron     895.9999419 magnetization 
 augmentation part      199.8169099 magnetization 

  free energy =  -0.143080800362E+04  energy without entropy=  -0.143074938862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4547(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0694: real time    0.0915
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6109: real time    3.6120
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7732: real time    3.7974

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1091766E-01  (-0.1158300E-01)
 number of electron     895.9999419 magnetization 
 augmentation part      199.8196976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8100
  2.0977  2.0977  1.9282  1.9282  1.7298  1.7298  1.2183  1.2183  1.0498  0.8754
  0.8754  0.8947  0.8947  0.8929  0.5268  0.5268  0.6169  0.6169  0.6472  0.5156
  0.5156  0.2403  0.3992  0.3992  0.4350  0.4350  0.2859  0.4652  0.4652  0.3391
  0.3391  0.3348  0.4330  0.4330  0.3732  0.3859

  free energy =  -0.143081892129E+04  energy without entropy=  -0.143076051247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4547(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0812
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4864: real time    3.4867
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6222: real time    3.6618

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4851541E-03  (-0.6319086E-03)
 number of electron     895.9999419 magnetization 
 augmentation part      199.8184491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8031
  2.0754  2.0754  1.8786  1.8786  1.7825  1.7825  1.2441  1.2441  1.0685  0.9358
  0.9358  0.9009  0.9009  0.9255  0.6229  0.6229  0.5212  0.5212  0.4866  0.4866
  0.6314  0.4586  0.4586  0.2252  0.4174  0.4174  0.2819  0.4727  0.4727  0.3971
  0.3971  0.3360  0.3360  0.4087  0.4087  0.3441  0.3621

  free energy =  -0.143081940644E+04  energy without entropy=  -0.143076096952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4547(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0769
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3035: real time    2.3037
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3759: real time    2.4076

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4594130E-04  (-0.7380891E-04)
 number of electron     895.9999419 magnetization 
 augmentation part      199.8184491 magnetization 

  free energy =  -0.143081945238E+04  energy without entropy=  -0.143076110216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0612: real time    0.0612
    FORLOC:  cpu time    0.0377: real time    0.0378
    FORNL :  cpu time    0.5652: real time    0.5654
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0405: real time    0.0407
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17283.13092-17085.57152-16781.91611  -132.94594  -430.94031  -192.45744
  Hartree  2463.43065  2699.85914  2909.97298  -121.75423  -356.22837  -134.42034
  E(xc)   -3992.75615 -3990.65512 -3995.41769     2.04150    -2.99663     2.17485
  Local    2539.88428  2095.73646  1600.57166   250.25622   797.38610   306.15212
  n-local -2689.51885 -2689.51885 -2689.51885     0.00000     0.00000     0.00000
  augment  1406.30959  1406.30959  1406.30959     0.00000     0.00000     0.00000
  Kinetic 10515.90745 10527.87261 10501.95351    -2.14759    -2.38830     5.87152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.50543   -11.59916   -23.67640    -4.55004     4.83250   -12.67929
  in kB     -11.01441    -8.23956   -16.81872    -3.23216     3.43280    -9.00684
  external pressure =      -12.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      6.56 kB
  Total+kin.     5.682      12.100       1.903      -3.079       3.615      -8.748


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.81945238 eV

  energy  without entropy=    -1430.76110216  energy(sigma->0) =    -1430.80000231
 
 d Force =-0.3724179E+00[-0.511E+00,-0.234E+00]  d Energy =-0.3726345E+00 0.217E-03
 d Force =-0.2134695E+02[-0.238E+02,-0.189E+02]  d Ewald  =-0.2134733E+02 0.375E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1045


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0047
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.819452  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.420765 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5286: real time    0.6352
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36882.14 KBytes
  max/ min on nodes  :       4629.09       4595.20

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.6739: real time   16.0310


--------------------------------------- Iteration   4548(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8177: real time    3.8179
       DOS:  cpu time    0.0019: real time    0.0046
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9429: real time    3.9803

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3698075E+00  (-0.7154275E-02)
 number of electron     895.9999724 magnetization 
 augmentation part      199.8356900 magnetization 

  free energy =  -0.143044959894E+04  energy without entropy=  -0.143038562584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4548(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0890: real time    0.1107
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6601: real time    3.6603
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0701: real time    0.0703
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8550: real time    3.8766

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1170329E-01  (-0.1236954E-01)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8367494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.1393  2.0070  2.0070  1.9318  1.7664  1.7664  1.2369  1.2369  1.2731  0.9740
  0.9740  0.9949  0.9083  0.9083  0.5751  0.5751  0.6697  0.6697  0.5690  0.5690
  0.6330  0.4589  0.4589  0.4021  0.4021  0.2531  0.4901  0.4675  0.4675  0.4020
  0.4020  0.2896  0.4214  0.4214  0.3410  0.3410  0.3379  0.3379  0.3772

  free energy =  -0.143046130223E+04  energy without entropy=  -0.143039721192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4548(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.0855
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4243: real time    3.4246
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5762: real time    3.6046

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5590814E-03  (-0.6657894E-03)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8365466 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.1212  2.0156  2.0156  1.8372  1.6160  1.5119  1.5119  1.2498  0.9161  0.9161
  0.8843  0.8843  0.7227  0.7227  0.7213  0.5843  0.5843  0.6084  0.4231  0.4231
  0.4814  0.4814  0.3189  0.3189  0.2732  0.4269  0.4269  0.3305  0.3305  0.3984
  0.3984  0.4616  0.3718  0.4194  0.4194

  free energy =  -0.143046186131E+04  energy without entropy=  -0.143039789843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4548(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.0753
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3371: real time    2.3373
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4176: real time    2.4401

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5855405E-04  (-0.7936125E-04)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8365466 magnetization 

  free energy =  -0.143046191987E+04  energy without entropy=  -0.143039782179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5598: real time    0.5599
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0023
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.25921-17083.85410-16769.67173  -136.87572  -422.88415  -188.40521
  Hartree  2470.13655  2703.26293  2919.67816  -121.53561  -350.96560  -133.11203
  E(xc)   -3993.34778 -3990.81271 -3995.80635     2.08672    -2.78409     2.15466
  Local    2527.19102  2091.35526  1580.40322   253.91745   783.96137   300.71950
  n-local -2689.88958 -2689.88958 -2689.88958     0.00000     0.00000     0.00000
  augment  1406.17822  1406.17822  1406.17822     0.00000     0.00000     0.00000
  Kinetic 10517.31804 10529.32950 10503.02746    -2.11259    -3.09303     6.14774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.30422   -10.06197   -21.71209    -4.51975     4.23450   -12.49534
  in kB     -10.16112    -7.14760   -15.42336    -3.21064     3.00801    -8.87617
  external pressure =      -10.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      7.68 kB
  Total+kin.     6.582      13.012       3.440      -3.184       3.358      -8.800


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.46191987 eV

  energy  without entropy=    -1430.39782179  energy(sigma->0) =    -1430.44055384
 
 d Force =-0.3574983E+00[-0.494E+00,-0.221E+00]  d Energy =-0.3575325E+00 0.342E-04
 d Force =-0.2083323E+02[-0.232E+02,-0.185E+02]  d Ewald  =-0.2083341E+02 0.186E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1124


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.461920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.063232 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5318: real time    0.6362
    FEWALD:  cpu time    0.0088: real time    0.0093

 real space projection operators:
  total allocation   :      36872.58 KBytes
  max/ min on nodes  :       4625.58       4595.20

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.7284: real time   16.0340


--------------------------------------- Iteration   4549(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0569
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7963: real time    3.7966
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9228: real time    3.9442

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.3436326E+00  (-0.7138482E-02)
 number of electron     895.9999990 magnetization 
 augmentation part      199.8514504 magnetization 

  free energy =  -0.143011822874E+04  energy without entropy=  -0.143004999686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4549(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0781
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6401: real time    3.6405
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7687: real time    3.8123

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1175195E-01  (-0.1244376E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.8515110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.1466  2.0477  2.0477  1.7945  1.7945  1.5752  1.5752  1.1180  0.9321  0.9321
  0.9072  0.9072  0.7796  0.7796  0.7242  0.7242  0.5908  0.5908  0.6135  0.5283
  0.5283  0.3208  0.3208  0.4075  0.4075  0.3070  0.3070  0.3182  0.4288  0.4288
  0.3903  0.3903  0.4312  0.4312  0.4026  0.4251  0.4504

  free energy =  -0.143012998069E+04  energy without entropy=  -0.143006201762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4549(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5170: real time    3.5174
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6437: real time    3.6792

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5778324E-03  (-0.7130552E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.8524353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.1459  2.0431  2.0431  1.7937  1.7937  1.6063  1.6063  1.0927  0.9264  0.9264
  0.8556  0.8556  0.8827  0.8827  0.6590  0.6590  0.6661  0.5788  0.5788  0.4930
  0.4930  0.3662  0.3662  0.2967  0.2967  0.5247  0.5247  0.2984  0.3299  0.4051
  0.4051  0.3948  0.3948  0.3876  0.3876  0.4613  0.4613  0.4341

  free energy =  -0.143013055852E+04  energy without entropy=  -0.143006265631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4549(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0757
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3203: real time    2.3205
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3972: real time    2.4238

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5643179E-04  (-0.8358015E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.8524353 magnetization 

  free energy =  -0.143013061496E+04  energy without entropy=  -0.143006266739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.2027: real time    0.2027
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17269.57528-17080.39135-16759.87394  -139.62560  -415.27269  -185.03773
  Hartree  2476.89801  2707.50650  2928.00930  -120.70142  -345.82746  -132.32685
  E(xc)   -3993.93618 -3990.99065 -3996.15885     2.12954    -2.54965     2.11956
  Local    2514.61819  2084.54439  1563.89199   255.90638   770.90790   296.67979
  n-local -2690.25349 -2690.25349 -2690.25349     0.00000     0.00000     0.00000
  augment  1406.05651  1406.05651  1406.05651     0.00000     0.00000     0.00000
  Kinetic 10518.73934 10530.69803 10504.07715    -2.19782    -3.68859     6.37021
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.08437    -8.46155   -19.88281    -4.48892     3.56950   -12.19503
  in kB      -9.29459    -6.01073   -14.12392    -3.18874     2.53562    -8.66284
  external pressure =       -9.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      8.78 kB
  Total+kin.     7.488      14.005       4.861      -3.279       3.077      -8.795


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.13061496 eV

  energy  without entropy=    -1430.06266739  energy(sigma->0) =    -1430.10796577
 
 d Force =-0.3311148E+00[-0.466E+00,-0.197E+00]  d Energy =-0.3313049E+00 0.190E-03
 d Force =-0.1994445E+02[-0.223E+02,-0.176E+02]  d Ewald  =-0.1994440E+02-0.473E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1133


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.130615  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.731928 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5306: real time    0.6252
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4622.34       4597.59

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.7004: real time   16.0680


--------------------------------------- Iteration   4550(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0766
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8521: real time    3.8525
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9771: real time    4.0187

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3080225E+00  (-0.8292267E-02)
 number of electron     896.0000093 magnetization 
 augmentation part      199.8665267 magnetization 

  free energy =  -0.142982253605E+04  energy without entropy=  -0.142975271541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4550(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0582
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6263: real time    3.6266
       DOS:  cpu time    0.0019: real time    0.0045
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    3.7559: real time    3.7972

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1265474E-01  (-0.1329011E-01)
 number of electron     896.0000093 magnetization 
 augmentation part      199.8665068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.1641  1.9459  1.9459  1.9665  1.8405  1.4038  1.4038  0.9367  0.9367  0.8849
  0.8849  0.8852  0.6855  0.6855  0.6075  0.6075  0.5937  0.5937  0.6059  0.2992
  0.2992  0.4162  0.4162  0.4557  0.4557  0.2831  0.4730  0.4093  0.4093  0.3527
  0.3527  0.3885  0.3885  0.3615  0.3615

  free energy =  -0.142983519079E+04  energy without entropy=  -0.142976549732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4550(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0683
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4756: real time    3.4758
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6130: real time    3.6386

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.6151434E-03  (-0.7333335E-03)
 number of electron     896.0000093 magnetization 
 augmentation part      199.8666746 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7886
  2.1461  1.9437  1.9437  1.9802  1.8411  1.4100  1.4100  0.9438  0.9438  0.9230
  0.9230  0.8843  0.6372  0.6372  0.6649  0.6649  0.6586  0.6586  0.6091  0.2984
  0.2984  0.4607  0.4607  0.5218  0.2819  0.4043  0.4043  0.4314  0.4314  0.3724
  0.3724  0.3483  0.3483  0.3982  0.3671  0.3671

  free energy =  -0.142983580593E+04  energy without entropy=  -0.142976584410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4550(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0965
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3520: real time    2.3523
       DOS:  cpu time    0.0019: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.4132: real time    2.4775

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6616183E-04  (-0.8173959E-04)
 number of electron     896.0000093 magnetization 
 augmentation part      199.8666746 magnetization 

  free energy =  -0.142983587209E+04  energy without entropy=  -0.142976601099E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5618: real time    0.5622
    STRESS:  cpu time    0.2019: real time    0.2020
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.22753-17075.28286-16752.63603  -141.20486  -408.17122  -182.26556
  Hartree  2483.21500  2712.19524  2934.39865  -119.22423  -340.38949  -131.88314
  E(xc)   -3994.51258 -3991.18579 -3996.46417     2.17404    -2.29576     2.07058
  Local    2502.70623  2075.66167  1551.64095   256.19763   757.81801   293.71991
  n-local -2690.57438 -2690.57438 -2690.57438     0.00000     0.00000     0.00000
  augment  1405.94395  1405.94395  1405.94395     0.00000     0.00000     0.00000
  Kinetic 10520.18620 10531.94955 10505.08961    -2.39037    -4.16143     6.53968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.89458    -6.92410   -18.23289    -4.44779     2.80012   -11.81853
  in kB      -8.44941    -4.91859   -12.95189    -3.15952     1.98909    -8.39539
  external pressure =       -8.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      9.83 kB
  Total+kin.     8.364      14.993       6.129      -3.353       2.739      -8.759


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.83587209 eV

  energy  without entropy=    -1429.76601099  energy(sigma->0) =    -1429.81258506
 
 d Force =-0.2946243E+00[-0.428E+00,-0.161E+00]  d Energy =-0.2947429E+00 0.119E-03
 d Force =-0.1869473E+02[-0.210E+02,-0.164E+02]  d Ewald  =-0.1869440E+02-0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.2027


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.835872  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.437185 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.7176
    FEWALD:  cpu time    0.0081: real time    0.0259

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4619.67       4597.03

    ORTHCH:  cpu time    0.2618: real time    0.2618
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.011
     LOOP+:  cpu time   15.7260: real time   16.3038


--------------------------------------- Iteration   4551(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0802
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.8626: real time    3.8630
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9902: real time    4.0346

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2615223E+00  (-0.6273381E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.8770670 magnetization 

  free energy =  -0.142957428359E+04  energy without entropy=  -0.142950436939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4551(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1658: real time    0.1864
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6408: real time    3.6411
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0391
    --------------------------------------------
      LOOP:  cpu time    3.9015: real time    3.9725

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1112225E-01  (-0.1179806E-01)
 number of electron     896.0000078 magnetization 
 augmentation part      199.8793352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.1404  1.9498  1.9498  1.9550  1.9320  1.4202  1.4202  1.0381  1.0381  0.9379
  0.9379  0.8691  0.7199  0.7199  0.6930  0.6930  0.6889  0.6102  0.6102  0.4530
  0.4530  0.2774  0.2774  0.5488  0.5488  0.4116  0.4116  0.4538  0.4538  0.2862
  0.4001  0.4001  0.3512  0.3512  0.3207  0.3927  0.3684  0.3684

  free energy =  -0.142958540584E+04  energy without entropy=  -0.142951571376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4551(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0804
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4863: real time    3.4866
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.6234: real time    3.6439

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5258568E-03  (-0.6514869E-03)
 number of electron     896.0000078 magnetization 
 augmentation part      199.8788966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1426  1.9502  1.9502  1.9716  1.9309  1.4360  1.4360  1.0716  1.0716  0.9927
  0.9927  0.8509  0.7443  0.7443  0.7059  0.7059  0.6813  0.5858  0.5858  0.5702
  0.5702  0.4558  0.4558  0.2805  0.2805  0.4994  0.4603  0.4603  0.2894  0.2894
  0.3885  0.3885  0.3933  0.3933  0.3800  0.3800  0.3376  0.3929  0.3755

  free energy =  -0.142958593170E+04  energy without entropy=  -0.142951624348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4551(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.3340: real time    2.3342
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3949: real time    2.4255

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3739390E-04  (-0.7587459E-04)
 number of electron     896.0000078 magnetization 
 augmentation part      199.8788966 magnetization 

  free energy =  -0.142958596909E+04  energy without entropy=  -0.142951616755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5620: real time    0.5624
    STRESS:  cpu time    0.2049: real time    0.2049
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.33381-17068.69228-16748.01357  -141.65061  -401.63013  -179.98631
  Hartree  2489.39397  2717.16149  2939.58206  -117.25217  -335.20694  -131.61069
  E(xc)   -3995.06772 -3991.39035 -3996.71492     2.21527    -2.02357     2.01451
  Local    2491.32483  2065.07231  1542.92365   254.96270   745.37766   291.62685
  n-local -2690.86251 -2690.86251 -2690.86251     0.00000     0.00000     0.00000
  augment  1405.84681  1405.84681  1405.84681     0.00000     0.00000     0.00000
  Kinetic 10521.62184 10533.05742 10506.06484    -2.63067    -4.52640     6.60384
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.70807    -5.43858   -16.80512    -4.35549     1.99062   -11.35180
  in kB      -7.60657    -3.86334   -11.93766    -3.09396     1.41406    -8.06384
  external pressure =       -7.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     10.81 kB
  Total+kin.     9.227      15.990       7.213      -3.373       2.385      -8.679


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.58596909 eV

  energy  without entropy=    -1429.51616755  energy(sigma->0) =    -1429.56270191
 
 d Force =-0.2499052E+00[-0.383E+00,-0.117E+00]  d Energy =-0.2499030E+00-0.225E-05
 d Force =-0.1710772E+02[-0.193E+02,-0.149E+02]  d Ewald  =-0.1710711E+02-0.615E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.585969  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.187282 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5213: real time    0.5905
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4617.56       4595.20

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.009
     LOOP+:  cpu time   15.8638: real time   16.1801


--------------------------------------- Iteration   4552(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0730
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.8108: real time    3.8111
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9385: real time    3.9729

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2108094E+00  (-0.6075935E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8885743 magnetization 

  free energy =  -0.142937512225E+04  energy without entropy=  -0.142930730923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4552(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0590: real time    0.0796
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    3.6427: real time    3.6430
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7965: real time    3.8181

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1139229E-01  (-0.1201730E-01)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8903987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.0550  2.0038  2.0038  1.6114  1.6114  1.4344  1.1488  1.1488  1.0674  1.0674
  0.9913  0.8097  0.8097  0.6259  0.6259  0.4919  0.4919  0.6095  0.5524  0.5524
  0.2690  0.2690  0.2925  0.2925  0.4458  0.4458  0.3726  0.3726  0.4757  0.4757
  0.4739  0.3557  0.3557  0.3747  0.3905  0.3905

  free energy =  -0.142938651454E+04  energy without entropy=  -0.142931859475E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4552(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0673
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5209: real time    3.5213
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.6581: real time    3.6847

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.5107677E-03  (-0.6907409E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8892808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.0475  2.0127  2.0127  1.6191  1.6191  1.4413  1.1243  1.1243  1.1261  1.1261
  1.0501  0.8079  0.8079  0.6766  0.6766  0.6094  0.6094  0.5203  0.5203  0.4990
  0.4990  0.2516  0.2516  0.3347  0.3347  0.4316  0.4316  0.3048  0.3048  0.4832
  0.4832  0.3650  0.3650  0.4478  0.3927  0.3927  0.3897

  free energy =  -0.142938702531E+04  energy without entropy=  -0.142931953887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4552(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0617
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    2.2636: real time    2.2641
       DOS:  cpu time    0.0018: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3352: real time    2.3550

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4827544E-04  (-0.8209084E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8892808 magnetization 

  free energy =  -0.142938707359E+04  energy without entropy=  -0.142931953892E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5578: real time    0.5582
    STRESS:  cpu time    0.1945: real time    0.1945
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.98286-17060.83602-16746.00147  -141.02688  -395.68050  -178.08957
  Hartree  2494.85403  2722.69785  2943.05205  -114.59273  -330.16317  -131.67936
  E(xc)   -3995.59605 -3991.60094 -3996.90347     2.25419    -1.73572     1.95228
  Local    2481.14697  2052.64329  1538.24542   252.02926   733.47905   290.48945
  n-local -2691.14359 -2691.14359 -2691.14359     0.00000     0.00000     0.00000
  augment  1405.76437  1405.76437  1405.76437     0.00000     0.00000     0.00000
  Kinetic 10523.01342 10534.05015 10506.98071    -2.87955    -4.79672     6.55317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.57519    -4.05636   -15.63747    -4.21571     1.10294   -10.77404
  in kB      -6.80182    -2.88147   -11.10821    -2.99466     0.78348    -7.65343
  external pressure =       -6.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     11.69 kB
  Total+kin.    10.040      16.960       8.080      -3.339       1.983      -8.534


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.38707359 eV

  energy  without entropy=    -1429.31953892  energy(sigma->0) =    -1429.36456203
 
 d Force =-0.1989567E+00[-0.332E+00,-0.663E-01]  d Energy =-0.1988955E+00-0.612E-04
 d Force =-0.1522019E+02[-0.174E+02,-0.130E+02]  d Ewald  =-0.1521929E+02-0.900E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.387074  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.988386 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5279: real time    0.6139
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4615.73       4592.39

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6576: real time   15.9500


--------------------------------------- Iteration   4553(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0609
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7382: real time    3.7386
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8638: real time    3.8892

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1539020E+00  (-0.5752090E-02)
 number of electron     896.0000019 magnetization 
 augmentation part      199.8988639 magnetization 

  free energy =  -0.142923312328E+04  energy without entropy=  -0.142916990978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4553(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0617
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6275: real time    3.6278
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7559: real time    3.7843

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9842517E-02  (-0.1049551E-01)
 number of electron     896.0000019 magnetization 
 augmentation part      199.8972869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7689
  2.1160  1.9809  1.9809  1.5816  1.5816  1.3917  1.3199  1.3199  1.1058  1.1058
  1.1572  0.8190  0.8190  0.7282  0.7282  0.6535  0.6535  0.5697  0.5697  0.4830
  0.4830  0.3987  0.3987  0.2485  0.2485  0.5076  0.3059  0.3059  0.4646  0.4646
  0.3188  0.3918  0.3918  0.3818  0.3818  0.4483  0.3816  0.3991  0.3991

  free energy =  -0.142924296580E+04  energy without entropy=  -0.142917989009E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4553(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0619
    SETDIJ:  cpu time    0.0259: real time    0.0300
     EDDAV:  cpu time    3.4972: real time    3.5003
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6254: real time    3.6608

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4806803E-03  (-0.6044056E-03)
 number of electron     896.0000019 magnetization 
 augmentation part      199.8973990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7584
  2.1819  1.7369  1.7369  1.5344  1.5344  1.3577  1.3577  0.9838  0.9838  0.9640
  0.7699  0.7699  0.7765  0.6709  0.6709  0.5943  0.5624  0.5624  0.3962  0.3962
  0.5256  0.5256  0.4669  0.4669  0.2562  0.5096  0.3381  0.3381  0.2951  0.4609
  0.3458  0.3458  0.3671  0.3671  0.3956

  free energy =  -0.142924344648E+04  energy without entropy=  -0.142918044735E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4553(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.1341
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3286: real time    2.3289
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4040: real time    2.4904

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5321458E-04  (-0.7330828E-04)
 number of electron     896.0000019 magnetization 
 augmentation part      199.8973990 magnetization 

  free energy =  -0.142924349969E+04  energy without entropy=  -0.142918042168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17247.23199-17051.97599-16746.53488  -139.41950  -390.33431  -176.46219
  Hartree  2499.42307  2728.41209  2945.02573  -111.60515  -325.26498  -131.80778
  E(xc)   -3996.09921 -3991.81665 -3997.03597     2.28473    -1.43579     1.88775
  Local    2472.34839  2038.99273  1537.20159   247.78903   722.17565   289.89518
  n-local -2691.39982 -2691.39982 -2691.39982     0.00000     0.00000     0.00000
  augment  1405.68461  1405.68461  1405.68461     0.00000     0.00000     0.00000
  Kinetic 10524.31916 10534.87958 10507.86654    -3.07450    -4.97307     6.35936
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.58728    -2.85492   -14.82368    -4.02539     0.16750   -10.12769
  in kB      -6.10004    -2.02802   -10.53012    -2.85947     0.11898    -7.19429
  external pressure =       -6.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     12.42 kB
  Total+kin.    10.741      17.849       8.662      -3.247       1.548      -8.348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.24349969 eV

  energy  without entropy=    -1429.18042168  energy(sigma->0) =    -1429.22247369
 
 d Force =-0.1436136E+00[-0.276E+00,-0.108E-01]  d Energy =-0.1435739E+00-0.398E-04
 d Force =-0.1307823E+02[-0.153E+02,-0.109E+02]  d Ewald  =-0.1307707E+02-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.1010


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0206

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.243500  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.844812 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5342: real time    0.6452
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4617.14       4590.00

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.5885: real time   16.0070


--------------------------------------- Iteration   4554(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7883: real time    3.7886
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9155: real time    3.9391

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9704311E-01  (-0.5971510E-02)
 number of electron     896.0000012 magnetization 
 augmentation part      199.9030487 magnetization 

  free energy =  -0.142914640337E+04  energy without entropy=  -0.142908964788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4554(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0275
     EDDAV:  cpu time    3.6337: real time    3.6403
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7682: real time    3.8019

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1002028E-01  (-0.1065899E-01)
 number of electron     896.0000012 magnetization 
 augmentation part      199.9023517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  2.1499  1.7323  1.6509  1.6509  1.5578  1.4143  1.4143  1.1075  1.1075  1.0435
  0.7261  0.7261  0.8167  0.7430  0.7430  0.6035  0.6035  0.4003  0.4003  0.5129
  0.5129  0.2311  0.5496  0.5496  0.5478  0.5478  0.3049  0.3049  0.4251  0.4251
  0.4589  0.3457  0.3457  0.4138  0.3422  0.3547  0.3547

  free energy =  -0.142915642365E+04  energy without entropy=  -0.142909992359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4554(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0580
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.4303: real time    3.4306
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.5603: real time    3.5867

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4849270E-03  (-0.6041632E-03)
 number of electron     896.0000012 magnetization 
 augmentation part      199.9029525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7588
  2.0195  2.0195  1.6098  1.6098  1.5626  1.4673  1.4673  1.1172  1.1172  1.0056
  0.9020  0.7463  0.7463  0.7392  0.7392  0.5855  0.5855  0.5705  0.5705  0.5677
  0.5677  0.3931  0.3931  0.2352  0.4575  0.4575  0.2964  0.2964  0.4851  0.4851
  0.4216  0.4216  0.4259  0.3212  0.3593  0.3593  0.3549  0.3549

  free energy =  -0.142915690857E+04  energy without entropy=  -0.142910036283E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4554(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.0897
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2666: real time    2.2673
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3751: real time    2.3827

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5607200E-04  (-0.6901637E-04)
 number of electron     896.0000012 magnetization 
 augmentation part      199.9029525 magnetization 

  free energy =  -0.142915696464E+04  energy without entropy=  -0.142910045314E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0368
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.10905-17042.40485-16749.49242  -136.93479  -385.58237  -174.99487
  Hartree  2503.57394  2734.26166  2945.39790  -108.07323  -320.51358  -132.12374
  E(xc)   -3996.56253 -3992.02183 -3997.09853     2.31027    -1.12666     1.82122
  Local    2464.57641  2024.48803  1539.89140   242.12877   711.47826   289.87470
  n-local -2691.69503 -2691.69503 -2691.69503     0.00000     0.00000     0.00000
  augment  1405.63336  1405.63336  1405.63336     0.00000     0.00000     0.00000
  Kinetic 10525.50164 10535.55154 10508.71396    -3.20777    -5.07598     6.01972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.71276    -1.81862   -14.28084    -3.77674    -0.82033    -9.40296
  in kB      -5.47882    -1.29187   -10.14451    -2.68284    -0.58273    -6.67947
  external pressure =       -5.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     13.01 kB
  Total+kin.    11.352      18.667       9.016      -3.093       1.072      -8.107


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.15696464 eV

  energy  without entropy=    -1429.10045314  energy(sigma->0) =    -1429.13812748
 
 d Force =-0.8655280E-01[-0.220E+00, 0.472E-01]  d Energy =-0.8653505E-01-0.178E-04
 d Force =-0.1073809E+02[-0.129E+02,-0.856E+01]  d Ewald  =-0.1073666E+02-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1008


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.156965  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.758277 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5288: real time    0.5903
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.61 KBytes
  max/ min on nodes  :       4621.50       4584.80

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5568: real time   15.7769


--------------------------------------- Iteration   4555(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0709
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7764: real time    3.7768
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9029: real time    3.9377

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4097210E-01  (-0.5746053E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9088554 magnetization 

  free energy =  -0.142911593647E+04  energy without entropy=  -0.142906756437E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4555(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0896
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6314: real time    3.6319
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7616: real time    3.8166

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1006395E-01  (-0.1068246E-01)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9068456 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  1.9783  1.8840  1.7151  1.7151  1.4223  1.4223  1.1793  1.1793  1.1170  1.1170
  0.7929  0.7929  0.6546  0.6546  0.5637  0.5637  0.5848  0.5848  0.4774  0.4774
  0.3993  0.3993  0.2987  0.2987  0.5424  0.2684  0.2864  0.4762  0.4114  0.4114
  0.4255  0.3657  0.3657  0.3998  0.3507

  free energy =  -0.142912600042E+04  energy without entropy=  -0.142907773156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4555(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4906: real time    3.4909
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6306: real time    3.6517

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5081582E-03  (-0.6297969E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9069240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  1.9708  1.8676  1.7216  1.7216  1.4672  1.4672  1.1318  1.1318  1.1555  1.1555
  0.8495  0.8495  0.6827  0.6827  0.5809  0.5809  0.5105  0.5105  0.2098  0.4078
  0.4078  0.5527  0.5527  0.5516  0.4014  0.4014  0.2514  0.4692  0.4692  0.3086
  0.3086  0.3875  0.3875  0.3635  0.3635  0.3513

  free energy =  -0.142912650858E+04  energy without entropy=  -0.142907825800E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4555(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0876
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2500: real time    2.2503
       DOS:  cpu time    0.0019: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3258: real time    2.3654

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3522517E-04  (-0.7435483E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.9069240 magnetization 

  free energy =  -0.142912654381E+04  energy without entropy=  -0.142907804617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5514: real time    0.5517
    STRESS:  cpu time    0.1966: real time    0.1967
    FORCOR:  cpu time    0.0645: real time    0.0650
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.61535-17032.43355-16754.70218  -133.69217  -381.39695  -173.58942
  Hartree  2506.51553  2740.19229  2944.30157  -104.26780  -316.00952  -132.42941
  E(xc)   -3996.98357 -3992.21322 -3997.10170     2.32620    -0.81189     1.75799
  Local    2458.59569  2009.42139  1545.92569   235.40721   701.49217   290.09003
  n-local -2691.95785 -2691.95785 -2691.95785     0.00000     0.00000     0.00000
  augment  1405.60180  1405.60180  1405.60180     0.00000     0.00000     0.00000
  Kinetic 10526.47151 10536.01951 10509.55206    -3.24533    -5.12006     5.53203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.00372    -1.00110   -14.01209    -3.47188    -1.84625    -8.63879
  in kB      -4.97515    -0.71114    -9.95360    -2.46628    -1.31150    -6.13664
  external pressure =       -5.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     13.45 kB
  Total+kin.    11.838      19.373       9.141      -2.878       0.561      -7.830


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.12654381 eV

  energy  without entropy=    -1429.07804617  energy(sigma->0) =    -1429.11037793
 
 d Force =-0.3033402E-01[-0.165E+00, 0.105E+00]  d Energy =-0.3042084E-01 0.868E-04
 d Force =-0.8256914E+01[-0.104E+02,-0.608E+01]  d Ewald  =-0.8255275E+01-0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0990


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.126544  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.727856 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5412: real time    0.6891
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4621.08       4582.41

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.5563: real time   15.9366


--------------------------------------- Iteration   4556(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0559
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.8267: real time    3.8270
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    3.9532: real time    3.9779

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1342869E-01  (-0.5127944E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.9108561 magnetization 

  free energy =  -0.142913993727E+04  energy without entropy=  -0.142910003208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4556(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.1372
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6447: real time    3.6451
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7720: real time    3.8756

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8940268E-02  (-0.9555425E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.9089856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  1.9590  1.8949  1.7212  1.7212  1.4837  1.4837  1.2081  1.2081  1.1172  1.1172
  0.9533  0.9533  0.6654  0.6654  0.6666  0.6666  0.5704  0.5704  0.6520  0.4613
  0.4613  0.3974  0.3974  0.3138  0.3138  0.2475  0.2475  0.5051  0.5051  0.5318
  0.4025  0.4025  0.4316  0.3905  0.3905  0.3542  0.3542  0.3423

  free energy =  -0.142914887754E+04  energy without entropy=  -0.142910918020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4556(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0526: real time    0.0721
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4061: real time    3.4064
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5526: real time    3.5731

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4566456E-03  (-0.5412517E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.9095763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7539
  1.9395  1.9187  1.6938  1.6938  1.5319  1.5319  1.2149  1.2149  1.1365  1.0399
  1.0399  0.9347  0.6789  0.6789  0.7460  0.7460  0.5361  0.5361  0.5699  0.5699
  0.5365  0.5365  0.2043  0.4233  0.4233  0.3130  0.3130  0.5171  0.5171  0.4101
  0.4101  0.2636  0.3970  0.3970  0.3712  0.3712  0.3293  0.3590  0.3590

  free energy =  -0.142914933419E+04  energy without entropy=  -0.142910961456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4556(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2760: real time    2.2763
       DOS:  cpu time    0.0020: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    2.3516: real time    2.3777

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5067995E-04  (-0.6662060E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.9095763 magnetization 

  free energy =  -0.142914938487E+04  energy without entropy=  -0.142910969464E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.2080: real time    0.2080
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17236.73149-17022.37645-16761.95298  -129.82167  -377.73584  -172.16215
  Hartree  2508.88666  2745.50569  2941.52311  -100.21060  -311.90136  -132.48480
  E(xc)   -3997.35116 -3992.38053 -3997.04331     2.33241    -0.49740     1.69878
  Local    2453.72572  1994.77223  1555.31310   227.79795   692.36499   290.15217
  n-local -2692.15243 -2692.15243 -2692.15243     0.00000     0.00000     0.00000
  augment  1405.60722  1405.60722  1405.60722     0.00000     0.00000     0.00000
  Kinetic 10527.19393 10536.27156 10510.39415    -3.20651    -5.12358     4.92571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.45302    -0.38419   -13.94262    -3.10843    -2.89319    -7.87028
  in kB      -4.58396    -0.27291    -9.90425    -2.20810    -2.05520    -5.59072
  external pressure =       -4.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     13.76 kB
  Total+kin.    12.205      19.976       9.088      -2.604       0.021      -7.535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.14938487 eV

  energy  without entropy=    -1429.10969464  energy(sigma->0) =    -1429.13615479
 
 d Force = 0.2301814E-01[-0.114E+00, 0.160E+00]  d Energy = 0.2284106E-01 0.177E-03
 d Force =-0.5691594E+01[-0.788E+01,-0.351E+01]  d Ewald  =-0.5689816E+01-0.178E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.149385  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.750697 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5404: real time    0.6062
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4620.09       4580.86

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.997
     LOOP+:  cpu time   15.5978: real time   15.9320


--------------------------------------- Iteration   4557(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0580
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8221: real time    3.8226
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9512: real time    3.9709

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.6188781E-01  (-0.5918607E-02)
 number of electron     895.9999848 magnetization 
 augmentation part      199.9126172 magnetization 

  free energy =  -0.142921122199E+04  energy without entropy=  -0.142917908362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4557(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0597
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5990: real time    3.5993
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7348: real time    3.7531

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1012574E-01  (-0.1079338E-01)
 number of electron     895.9999848 magnetization 
 augmentation part      199.9091769 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7552
  2.1084  1.8480  1.6449  1.6449  1.3444  1.3444  1.2329  1.2329  0.8943  0.8943
  0.9319  0.6767  0.6767  0.8103  0.7813  0.7813  0.4976  0.4976  0.5137  0.5137
  0.5612  0.5612  0.4102  0.4102  0.2485  0.2485  0.4557  0.4557  0.3549  0.3549
  0.3440  0.3505  0.3704  0.3704  0.4175  0.4041

  free energy =  -0.142922134773E+04  energy without entropy=  -0.142918968582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4557(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0713
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.5348: real time    3.5351
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6672: real time    3.6999

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4515861E-03  (-0.6946326E-03)
 number of electron     895.9999848 magnetization 
 augmentation part      199.9096993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7593
  2.1080  1.8505  1.6117  1.6117  1.6048  1.3313  1.3313  0.9440  0.9440  1.0336
  1.0336  0.7531  0.7531  0.7989  0.7989  0.8036  0.5686  0.5686  0.4578  0.4578
  0.2442  0.2442  0.4439  0.4439  0.4233  0.4233  0.5536  0.5095  0.5095  0.3463
  0.3463  0.3693  0.3693  0.3434  0.3434  0.4147  0.3999

  free energy =  -0.142922179931E+04  energy without entropy=  -0.142918990916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4557(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.1215
    SETDIJ:  cpu time    0.0258: real time    0.0263
     EDDAV:  cpu time    2.3742: real time    2.3745
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4463: real time    2.5234

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4268589E-04  (-0.8536108E-04)
 number of electron     895.9999848 magnetization 
 augmentation part      199.9096993 magnetization 

  free energy =  -0.142922184200E+04  energy without entropy=  -0.142919002905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1985: real time    0.1986
    FORCOR:  cpu time    0.0641: real time    0.0656
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17234.42311-17012.53711-16771.00716  -125.45761  -374.54934  -170.64774
  Hartree  2510.39371  2751.16063  2937.53939   -95.97775  -308.03306  -132.46711
  E(xc)   -3997.67032 -3992.51958 -3996.92271     2.33095    -0.18538     1.63588
  Local    2450.32308  1979.93306  1567.48579   219.51065   683.93877   290.10927
  n-local -2692.22357 -2692.22357 -2692.22357     0.00000     0.00000     0.00000
  augment  1405.65054  1405.65054  1405.65054     0.00000     0.00000     0.00000
  Kinetic 10527.63694 10536.26059 10511.19114    -3.11000    -5.10220     4.24880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.94422     0.09307   -13.91807    -2.70377    -3.93122    -7.12090
  in kB      -4.22252     0.06611    -9.88682    -1.92064    -2.79257    -5.05839
  external pressure =       -4.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     14.01 kB
  Total+kin.    12.537      20.516       8.971      -2.287      -0.530      -7.231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.22184200 eV

  energy  without entropy=    -1429.19002905  energy(sigma->0) =    -1429.21123768
 
 d Force = 0.7249076E-01[-0.655E-01, 0.210E+00]  d Energy = 0.7245713E-01 0.336E-04
 d Force =-0.3095255E+01[-0.530E+01,-0.892E+00]  d Ewald  =-0.3093380E+01-0.187E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0072

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.221842  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.823155 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5288: real time    0.6736
    FEWALD:  cpu time    0.0090: real time    0.0090

 real space projection operators:
  total allocation   :      36840.66 KBytes
  max/ min on nodes  :       4621.78       4581.00

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.7414: real time   16.1130


--------------------------------------- Iteration   4558(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0560
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7927: real time    3.7930
       DOS:  cpu time    0.0018: real time    0.0038
    CHARGE:  cpu time    0.0584: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9182: real time    3.9407

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1047292E+00  (-0.7317357E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.9094123 magnetization 

  free energy =  -0.142932652853E+04  energy without entropy=  -0.142930049302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4558(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0867
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6389: real time    3.6393
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7959: real time    3.8215

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1181814E-01  (-0.1247660E-01)
 number of electron     895.9999791 magnetization 
 augmentation part      199.9063527 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7614
  2.0798  2.0798  1.7720  1.5565  1.5565  1.3431  1.3431  1.0829  1.0829  0.9259
  0.9259  0.7463  0.7463  0.8335  0.8335  0.8129  0.6700  0.6700  0.5582  0.5582
  0.4765  0.4765  0.4057  0.4057  0.2490  0.2490  0.4702  0.4702  0.5036  0.4807
  0.3018  0.3829  0.3829  0.3707  0.3707  0.4136  0.4002  0.3477  0.3608

  free energy =  -0.142933834667E+04  energy without entropy=  -0.142931243232E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4558(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0601
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4043: real time    3.4045
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5427: real time    3.5599

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5598788E-03  (-0.7451617E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.9061854 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7665
  2.1163  2.0560  1.6908  1.6014  1.6014  1.3611  1.3611  0.9630  0.9630  0.8050
  0.8050  0.9289  0.7227  0.7227  0.6999  0.5699  0.5699  0.5094  0.5094  0.4580
  0.4580  0.5215  0.4091  0.4091  0.2659  0.3743  0.3743  0.2998  0.3237  0.3237
  0.3392  0.3739  0.4526  0.4440  0.4440

  free energy =  -0.142933890655E+04  energy without entropy=  -0.142931302341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4558(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0646
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3651: real time    2.3653
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.4269: real time    2.4594

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5557472E-04  (-0.9398324E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.9061854 magnetization 

  free energy =  -0.142933896212E+04  energy without entropy=  -0.142931301484E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1983: real time    0.1984
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.64036-17003.19481-16781.61240  -120.73473  -371.78508  -169.00483
  Hartree  2511.36846  2756.01407  2931.76561   -91.48795  -304.38534  -131.97235
  E(xc)   -3997.94303 -3992.62856 -3996.74867     2.32005     0.12168     1.57669
  Local    2447.81691  1966.19852  1582.62240   210.56130   676.19349   289.45644
  n-local -2692.13172 -2692.13172 -2692.13172     0.00000     0.00000     0.00000
  augment  1405.71084  1405.71084  1405.71084     0.00000     0.00000     0.00000
  Kinetic 10527.77946 10535.93968 10511.93261    -2.97094    -5.09595     3.54576
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.67092     0.27654   -14.09282    -2.31227    -4.95121    -6.39829
  in kB      -4.02838     0.19644   -10.01095    -1.64254    -3.51713    -4.54508
  external pressure =       -4.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     14.09 kB
  Total+kin.    12.699      20.876       8.682      -1.970      -1.089      -6.915


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.33896212 eV

  energy  without entropy=    -1429.31301484  energy(sigma->0) =    -1429.33031303
 
 d Force = 0.1172389E+00[-0.223E-01, 0.257E+00]  d Energy = 0.1171201E+00 0.119E-03
 d Force =-0.5213735E+00[-0.275E+01, 0.171E+01]  d Ewald  =-0.5194712E+00-0.190E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.2007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9985
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.338962  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1389.940275 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5283: real time    0.7093
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36843.05 KBytes
  max/ min on nodes  :       4622.91       4579.45

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6244: real time   16.1174


--------------------------------------- Iteration   4559(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.1072
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8120: real time    3.8123
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9407: real time    4.0089

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1450012E+00  (-0.7166827E-02)
 number of electron     895.9999890 magnetization 
 augmentation part      199.9043339 magnetization 

  free energy =  -0.142948390779E+04  energy without entropy=  -0.142946066932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4559(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0686
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6443: real time    3.6453
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7732: real time    3.8120

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1092169E-01  (-0.1167543E-01)
 number of electron     895.9999890 magnetization 
 augmentation part      199.9018564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.1186  2.1186  1.6903  1.6194  1.6194  1.3606  1.3606  1.0593  1.0593  0.9378
  0.9378  0.7260  0.7260  0.8177  0.8177  0.5803  0.5803  0.6669  0.5532  0.5532
  0.4853  0.4853  0.4159  0.4159  0.4782  0.4782  0.2672  0.3816  0.3816  0.2891
  0.4248  0.4248  0.3289  0.3289  0.3468  0.3748  0.3748

  free energy =  -0.142949482948E+04  energy without entropy=  -0.142947166432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4559(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0741
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4560: real time    3.4564
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0681: real time    0.0682
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5931: real time    3.6320

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5206489E-03  (-0.7278260E-03)
 number of electron     895.9999890 magnetization 
 augmentation part      199.9023414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.1061  2.1061  1.7383  1.5957  1.5957  1.3436  1.3436  1.0659  1.0659  0.9907
  0.9156  0.9156  0.6988  0.6988  0.7552  0.7552  0.5835  0.5835  0.4993  0.4993
  0.5934  0.5934  0.5154  0.5154  0.2524  0.3935  0.3935  0.2895  0.4764  0.4764
  0.3328  0.3328  0.4234  0.4234  0.3445  0.3711  0.3711  0.3932

  free energy =  -0.142949535013E+04  energy without entropy=  -0.142947229801E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4559(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0939
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.4210: real time    2.4213
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5028: real time    2.5434

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5948403E-04  (-0.9936473E-04)
 number of electron     895.9999890 magnetization 
 augmentation part      199.9023414 magnetization 

  free energy =  -0.142949540961E+04  energy without entropy=  -0.142947236548E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5541: real time    0.5544
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17231.32731-16994.59652-16793.51511  -115.78444  -369.39537  -167.21543
  Hartree  2511.55933  2760.33192  2924.93439   -87.23008  -301.51509  -131.45145
  E(xc)   -3998.16604 -3992.70358 -3996.52622     2.30160     0.42095     1.52026
  Local    2446.52185  1953.61368  1599.90267   201.70959   669.73386   288.64510
  n-local -2691.85007 -2691.85007 -2691.85007     0.00000     0.00000     0.00000
  augment  1405.79566  1405.79566  1405.79566     0.00000     0.00000     0.00000
  Kinetic 10527.61805 10535.35664 10512.55497    -2.83276    -5.12381     2.85642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.48001     0.31625   -14.33519    -1.83609    -5.87946    -5.64511
  in kB      -3.89277     0.22465   -10.18312    -1.30428    -4.17652    -4.01005
  external pressure =       -4.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     14.09 kB
  Total+kin.    12.800      21.160       8.318      -1.586      -1.607      -6.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.49540961 eV

  energy  without entropy=    -1429.47236548  energy(sigma->0) =    -1429.48772823
 
 d Force = 0.1567456E+00[ 0.159E-01, 0.298E+00]  d Energy = 0.1564475E+00 0.298E-03
 d Force = 0.1989395E+01[-0.272E+00, 0.425E+01]  d Ewald  = 0.1991286E+01-0.189E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1380


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.495410  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.096722 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5237: real time    0.6167
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4623.75       4578.19

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.7469: real time   16.1360


--------------------------------------- Iteration   4560(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0612
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8673: real time    3.8704
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9937: real time    4.0213

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1787792E+00  (-0.8452854E-02)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8996474 magnetization 

  free energy =  -0.142967412933E+04  energy without entropy=  -0.142964985812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4560(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0663: real time    0.1354
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6384: real time    3.6388
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8694

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1110608E-01  (-0.1172962E-01)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8959757 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0249  2.0249  1.5681  1.5681  1.5947  1.5947  1.2941  1.0840  1.0840  0.7242
  0.7242  0.7945  0.7945  0.8319  0.8319  0.5439  0.5439  0.5026  0.5026  0.5544
  0.5544  0.5870  0.3885  0.3885  0.2619  0.2909  0.2909  0.3504  0.3504  0.4231
  0.4231  0.4171  0.4171  0.3802  0.3802

  free energy =  -0.142968523541E+04  energy without entropy=  -0.142966106641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4560(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0324: real time    0.0786
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4368: real time    3.4372
       DOS:  cpu time    0.0020: real time    0.0056
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5625: real time    3.6246

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5347889E-03  (-0.7120002E-03)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8973848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.0161  2.0161  1.5914  1.5914  1.6016  1.6016  1.2471  1.2471  0.9963  0.8634
  0.8634  0.7321  0.7321  0.8344  0.8344  0.5577  0.5577  0.4711  0.4711  0.5833
  0.5502  0.5502  0.4587  0.4587  0.2599  0.4281  0.4281  0.3712  0.3712  0.3034
  0.3149  0.3149  0.4173  0.4173  0.3774  0.3774

  free energy =  -0.142968577019E+04  energy without entropy=  -0.142966175098E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4560(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0765
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3452: real time    2.3456
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4075: real time    2.4400

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.6138986E-04  (-0.8894317E-04)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8973848 magnetization 

  free energy =  -0.142968583158E+04  energy without entropy=  -0.142966174120E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5688: real time    0.5693
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.42266-16986.94830-16806.46930  -110.73325  -367.34191  -165.28473
  Hartree  2511.00546  2764.06538  2917.17609   -83.08569  -298.75074  -130.64895
  E(xc)   -3998.32881 -3992.74132 -3996.24555     2.27856     0.71124     1.46546
  Local    2446.26233  1942.36252  1618.98767   192.91385   663.85454   287.33260
  n-local -2691.46194 -2691.46194 -2691.46194     0.00000     0.00000     0.00000
  augment  1405.91395  1405.91395  1405.91395     0.00000     0.00000     0.00000
  Kinetic 10527.24925 10534.64104 10513.09563    -2.71984    -5.19580     2.24692
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.41389     0.19984   -14.63492    -1.34637    -6.72267    -4.88870
  in kB      -3.84580     0.14196   -10.39604    -0.95640    -4.77550    -3.47273
  external pressure =       -4.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     14.02 kB
  Total+kin.    12.811      21.351       7.893      -1.192      -2.091      -6.127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.68583158 eV

  energy  without entropy=    -1429.66174120  energy(sigma->0) =    -1429.67780146
 
 d Force = 0.1906864E+00[ 0.484E-01, 0.333E+00]  d Energy = 0.1904220E+00 0.264E-03
 d Force = 0.4399829E+01[ 0.210E+01, 0.670E+01]  d Ewald  = 0.4401637E+01-0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0769: real time    0.0974


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.685832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.287144 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5301: real time    0.5881
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4626.70       4577.62

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.7035: real time   16.0328


--------------------------------------- Iteration   4561(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0692
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8983: real time    3.8987
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    4.0228: real time    4.0572

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2049439E+00  (-0.1210763E-01)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8958455 magnetization 

  free energy =  -0.142989071414E+04  energy without entropy=  -0.142986118982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4561(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0694
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5736: real time    3.5739
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0597: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7131: real time    3.7394

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1346794E-01  (-0.1418057E-01)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8873601 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.0055  2.0055  1.6814  1.6814  1.5588  1.5588  1.2840  1.2840  0.9916  0.9916
  0.9897  0.6755  0.6755  0.8579  0.8579  0.6949  0.6949  0.5334  0.5334  0.6744
  0.5029  0.5029  0.5380  0.5380  0.5573  0.2578  0.4044  0.4044  0.3747  0.3747
  0.3027  0.3027  0.4198  0.4198  0.3639  0.3639  0.3693  0.3423

  free energy =  -0.142990418207E+04  energy without entropy=  -0.142987460030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4561(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5308: real time    3.5312
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6672: real time    3.6988

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6574528E-03  (-0.8688243E-03)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8899438 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  1.9991  1.9991  1.6962  1.6962  1.6297  1.6297  1.2825  1.2825  1.0259  1.0259
  0.9400  0.8038  0.8038  0.8484  0.8484  0.6567  0.6567  0.5739  0.5739  0.6386
  0.5151  0.5151  0.5717  0.5175  0.5175  0.2541  0.3973  0.3973  0.3310  0.3310
  0.3055  0.3759  0.3759  0.3348  0.3348  0.3866  0.3866  0.4047  0.4260

  free energy =  -0.142990483953E+04  energy without entropy=  -0.142987562510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4561(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.1120
    SETDIJ:  cpu time    0.0259: real time    0.0274
     EDDAV:  cpu time    2.5543: real time    2.5546
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    2.7006: real time    2.7610

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.6219763E-04  (-0.1107433E-03)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8892786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  1.9873  1.9873  1.9871  1.8220  1.3112  1.3112  1.3207  1.1473  1.1473  0.9266
  0.8562  0.8562  0.6387  0.6387  0.7759  0.6242  0.6242  0.5029  0.5029  0.6333
  0.5951  0.2629  0.2629  0.4193  0.4193  0.4781  0.3460  0.3460  0.4300  0.4300
  0.4063  0.3566  0.3566  0.3799  0.3799

  free energy =  -0.142990490172E+04  energy without entropy=  -0.142987555887E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4561(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0654
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0230: real time    2.0232
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0861: real time    2.1160

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1452876E-04  (-0.2732953E-04)
 number of electron     896.0000175 magnetization 
 augmentation part      199.8892786 magnetization 

  free energy =  -0.142990491625E+04  energy without entropy=  -0.142987565545E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.86306-16980.41228-16820.24702  -105.70042  -365.59843  -163.24076
  Hartree  2510.11943  2767.46601  2907.85302   -79.15496  -296.90216  -129.38739
  E(xc)   -3998.44955 -3992.75845 -3995.93324     2.24559     0.98542     1.41473
  Local    2446.62575  1932.36295  1640.42222   184.38020   659.34403   285.29800
  n-local -2690.88617 -2690.88617 -2690.88617     0.00000     0.00000     0.00000
  augment  1406.04644  1406.04644  1406.04644     0.00000     0.00000     0.00000
  Kinetic 10526.60711 10533.71879 10513.39530    -2.62395    -5.31406     1.72522
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.43153    -0.09418   -14.98092    -0.85353    -7.48519    -4.19020
  in kB      -3.85833    -0.06690   -10.64182    -0.60631    -5.31716    -2.97654
  external pressure =       -4.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     13.87 kB
  Total+kin.    12.761      21.428       7.420      -0.797      -2.545      -5.708


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1429.90491625 eV

  energy  without entropy=    -1429.87565545  energy(sigma->0) =    -1429.89516265
 
 d Force = 0.2191870E+00[ 0.760E-01, 0.362E+00]  d Energy = 0.2190847E+00 0.102E-03
 d Force = 0.6680249E+01[ 0.434E+01, 0.902E+01]  d Ewald  = 0.6681959E+01-0.171E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1429.904916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.506229 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5372: real time    0.6169
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36839.53 KBytes
  max/ min on nodes  :       4629.94       4573.69

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   18.1508: real time   18.4981


--------------------------------------- Iteration   4562(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0565
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8717: real time    3.8719
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9985: real time    4.0177

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2288538E+00  (-0.1185103E-01)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8831478 magnetization 

  free energy =  -0.143013375548E+04  energy without entropy=  -0.143009530357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4562(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0583
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6317: real time    3.6321
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7671: real time    3.7842

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1348687E-01  (-0.1424320E-01)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8794607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.0100  2.0100  2.0250  1.8726  1.4685  1.2989  1.2989  1.2431  1.2431  0.9106
  0.9106  0.6170  0.6170  0.8414  0.8414  0.6401  0.6401  0.6759  0.6759  0.5033
  0.5033  0.5426  0.2384  0.2542  0.4484  0.4484  0.3339  0.3339  0.4313  0.4313
  0.3999  0.3999  0.3472  0.3761  0.3761  0.4023  0.4023

  free energy =  -0.143014724235E+04  energy without entropy=  -0.143010880315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4562(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0660
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4958: real time    3.4962
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6336: real time    3.6563

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.6593745E-03  (-0.8541150E-03)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8799211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.0218  2.0218  2.0257  1.8090  1.3860  1.3860  1.3011  1.3011  1.2021  0.9475
  0.9475  0.6038  0.6038  0.8908  0.6377  0.6377  0.7521  0.7183  0.7183  0.4963
  0.4963  0.5644  0.2275  0.4600  0.4600  0.2686  0.4475  0.4475  0.4139  0.4139
  0.3649  0.3649  0.3372  0.3372  0.4156  0.3737  0.3737  0.3635

  free energy =  -0.143014790173E+04  energy without entropy=  -0.143010952461E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4562(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0612
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.4461: real time    2.4464
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0601
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    2.5832: real time    2.6035

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.7681683E-04  (-0.1057521E-03)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8799121 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.0441  2.0441  2.0184  1.7534  1.6142  1.2894  1.2894  1.2775  1.2775  0.9589
  0.9589  0.9018  0.5939  0.5939  0.7410  0.7410  0.7271  0.5979  0.5979  0.6544
  0.6544  0.5124  0.5124  0.2248  0.5511  0.2571  0.2881  0.4349  0.4349  0.3353
  0.3353  0.3685  0.3685  0.4136  0.4136  0.3927  0.3927  0.4078  0.3641

  free energy =  -0.143014797854E+04  energy without entropy=  -0.143010956595E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4562(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0708
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    1.9907: real time    1.9909
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.0610: real time    2.0893

 eigenvalue-minimisations  :   784
 total energy-change (2. order) :-0.1666528E-04  (-0.2103844E-04)
 number of electron     896.0000177 magnetization 
 augmentation part      199.8799121 magnetization 

  free energy =  -0.143014799521E+04  energy without entropy=  -0.143010957228E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0717: real time    0.0717
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5608: real time    0.5612
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.58290-16975.10549-16834.64901  -100.79454  -364.15469  -161.12888
  Hartree  2508.98034  2770.02944  2897.70802   -75.48018  -295.40283  -127.98522
  E(xc)   -3998.53323 -3992.74730 -3995.58878     2.20283     1.24434     1.36463
  Local    2447.38993  1924.20456  1663.25121   176.27954   655.71001   282.92217
  n-local -2690.14453 -2690.14453 -2690.14453     0.00000     0.00000     0.00000
  augment  1406.17753  1406.17753  1406.17753     0.00000     0.00000     0.00000
  Kinetic 10525.78872 10532.65770 10513.44779    -2.56550    -5.47829     1.34696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.55562    -0.55956   -15.42924    -0.35785    -8.08146    -3.48035
  in kB      -3.94648    -0.39749   -10.96029    -0.25420    -5.74073    -2.47230
  external pressure =       -5.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     13.63 kB
  Total+kin.    12.635      21.391       6.865      -0.407      -2.911      -5.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.14799521 eV

  energy  without entropy=    -1430.10957228  energy(sigma->0) =    -1430.13518756
 
 d Force = 0.2432850E+00[ 0.997E-01, 0.387E+00]  d Energy = 0.2430790E+00 0.206E-03
 d Force = 0.8814012E+01[ 0.644E+01, 0.112E+02]  d Ewald  = 0.8815556E+01-0.154E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.147995  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.749308 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5335: real time    0.5907
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4632.75       4574.53

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.993
     LOOP+:  cpu time   17.9982: real time   18.2716


--------------------------------------- Iteration   4563(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0586
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8995: real time    3.8998
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    4.0267: real time    4.0538

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2520893E+00  (-0.8224681E-02)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8726190 magnetization 

  free energy =  -0.143040006788E+04  energy without entropy=  -0.143034958131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4563(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1241: real time    0.1678
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6223: real time    3.6226
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8401: real time    3.8799

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1138853E-01  (-0.1206525E-01)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8703368 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.1333  2.1333  2.0820  1.5409  1.3780  1.3780  1.2125  1.2125  1.0994  1.0638
  0.9095  0.9095  0.8009  0.5704  0.5704  0.6636  0.6636  0.2263  0.4644  0.4644
  0.5060  0.5060  0.5493  0.4329  0.4329  0.4923  0.4923  0.2832  0.2832  0.3536
  0.3508  0.3508  0.3687  0.3687  0.4137  0.4137

  free energy =  -0.143041145641E+04  energy without entropy=  -0.143036132491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4563(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1496
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4873: real time    3.4876
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6197: real time    3.7315

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5184168E-03  (-0.6736309E-03)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8697318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1016  2.1016  2.0814  1.5307  1.3782  1.2487  1.2487  1.2942  1.2942  1.0750
  0.8594  0.8594  0.5918  0.5918  0.7264  0.7264  0.7630  0.5033  0.5033  0.5709
  0.5709  0.1908  0.5624  0.5624  0.2759  0.4269  0.4269  0.3078  0.3724  0.3724
  0.3495  0.3495  0.3644  0.3644  0.3517  0.4572  0.4572

  free energy =  -0.143041197483E+04  energy without entropy=  -0.143036168957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4563(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0605: real time    0.0794
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2795: real time    2.2797
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3670: real time    2.3868

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5655881E-04  (-0.7489724E-04)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8697318 magnetization 

  free energy =  -0.143041203139E+04  energy without entropy=  -0.143036187245E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5557: real time    0.5561
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.51961-16971.10268-16849.50734   -96.11407  -363.01512  -159.01072
  Hartree  2507.63882  2771.86041  2886.26399   -72.07370  -294.55391  -126.31548
  E(xc)   -3998.57199 -3992.71557 -3995.21514     2.14744     1.48309     1.31620
  Local    2448.46810  1917.85102  1687.88618   168.68708   653.21687   280.09905
  n-local -2689.31714 -2689.31714 -2689.31714     0.00000     0.00000     0.00000
  augment  1406.32349  1406.32349  1406.32349     0.00000     0.00000     0.00000
  Kinetic 10524.84693 10531.58995 10513.26859    -2.51663    -5.67644     1.11232
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.76286    -1.14200   -15.92884     0.13012    -8.54551    -2.79864
  in kB      -4.09370    -0.81123   -11.31518     0.09243    -6.07037    -1.98804
  external pressure =       -5.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     13.33 kB
  Total+kin.    12.447      21.272       6.271      -0.031      -3.215      -4.739


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.41203139 eV

  energy  without entropy=    -1430.36187245  energy(sigma->0) =    -1430.39531174
 
 d Force = 0.2645152E+00[ 0.121E+00, 0.408E+00]  d Energy = 0.2640362E+00 0.479E-03
 d Force = 0.1079129E+02[ 0.838E+01, 0.132E+02]  d Ewald  = 0.1079265E+02-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1469


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.412031  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.013344 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5292: real time    0.5982
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36844.31 KBytes
  max/ min on nodes  :       4634.86       4573.69

    ORTHCH:  cpu time    0.2636: real time    0.2636
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.8030: real time   16.1815


--------------------------------------- Iteration   4564(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0565
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8299: real time    3.8302
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9553: real time    3.9761

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2726832E+00  (-0.6965599E-02)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8634315 magnetization 

  free energy =  -0.143068465801E+04  energy without entropy=  -0.143062186137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4564(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6626: real time    3.6630
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7993: real time    3.8197

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9976537E-02  (-0.1062165E-01)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8565511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.1035  2.1035  2.0953  1.5951  1.3638  1.3638  1.2912  1.2912  1.2513  1.0565
  0.8322  0.8322  0.8327  0.8327  0.7787  0.5252  0.5252  0.6652  0.6652  0.1951
  0.5831  0.5831  0.4967  0.4967  0.2566  0.4536  0.4536  0.3704  0.3704  0.3696
  0.3696  0.4566  0.4458  0.4362  0.3457  0.3457  0.3434  0.3670  0.3670

  free energy =  -0.143069463455E+04  energy without entropy=  -0.143063226400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4564(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0584
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.4027: real time    3.4030
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5326: real time    3.5571

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4455971E-03  (-0.5409421E-03)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8585081 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.0923  2.0923  1.8015  1.8015  1.2810  1.2810  1.2544  1.2544  0.9826  0.8198
  0.8198  0.6157  0.6157  0.8058  0.8058  0.5060  0.5060  0.6618  0.5626  0.5626
  0.5302  0.5302  0.4494  0.4494  0.2957  0.2957  0.3912  0.3912  0.2881  0.3175
  0.3175  0.3265  0.4294  0.4294  0.3905

  free energy =  -0.143069508014E+04  energy without entropy=  -0.143063247341E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4564(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0714
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1924: real time    2.1927
       DOS:  cpu time    0.0020: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2712: real time    2.2925

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3908283E-04  (-0.5971178E-04)
 number of electron     896.0000049 magnetization 
 augmentation part      199.8585081 magnetization 

  free energy =  -0.143069511923E+04  energy without entropy=  -0.143063265523E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1994: real time    0.1995
    FORCOR:  cpu time    0.0644: real time    0.0656
    FORHAR:  cpu time    0.0416: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.61267-16968.43897-16864.68883   -91.74447  -362.19645  -156.96010
  Hartree  2505.87455  2772.95481  2874.30090   -69.00898  -294.24686  -124.40506
  E(xc)   -3998.57266 -3992.66422 -3994.82696     2.07992     1.70209     1.26841
  Local    2450.01550  1913.34876  1713.37332   161.72943   651.79206   276.90706
  n-local -2688.39944 -2688.39944 -2688.39944     0.00000     0.00000     0.00000
  augment  1406.47229  1406.47229  1406.47229     0.00000     0.00000     0.00000
  Kinetic 10523.78036 10530.50348 10512.85071    -2.47385    -5.91676     1.01698
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.07355    -1.85476   -16.54947     0.58206    -8.86591    -2.17272
  in kB      -4.31439    -1.31754   -11.75605     0.41347    -6.29797    -1.54341
  external pressure =       -5.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     12.95 kB
  Total+kin.    12.186      21.056       5.595       0.309      -3.449      -4.235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.69511923 eV

  energy  without entropy=    -1430.63265523  energy(sigma->0) =    -1430.67429789
 
 d Force = 0.2838883E+00[ 0.141E+00, 0.427E+00]  d Energy = 0.2830878E+00 0.800E-03
 d Force = 0.1260922E+02[ 0.102E+02, 0.151E+02]  d Ewald  = 0.1261040E+02-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.695119  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.296432 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5265: real time    0.7318
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4638.80       4574.25

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.5011: real time   15.9157


--------------------------------------- Iteration   4565(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0632
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8422: real time    3.8425
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9685: real time    3.9954

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.2906910E+00  (-0.7408380E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8492663 magnetization 

  free energy =  -0.143098577111E+04  energy without entropy=  -0.143091326756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4565(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0620
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6685: real time    3.6687
       DOS:  cpu time    0.0017: real time    0.0018
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7964: real time    3.8238

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9936727E-02  (-0.1056241E-01)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8463611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0882  2.0882  1.7923  1.7646  1.3673  1.3673  1.2712  1.2392  1.2392  0.8569
  0.8569  0.6191  0.6191  0.7503  0.7503  0.5106  0.5106  0.7050  0.7050  0.7107
  0.4986  0.4986  0.5669  0.5669  0.2314  0.4181  0.4181  0.2960  0.3088  0.3088
  0.3461  0.3461  0.3819  0.3819  0.4257  0.4257  0.3810

  free energy =  -0.143099570784E+04  energy without entropy=  -0.143092342339E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4565(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0592
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4483: real time    3.4485
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5853: real time    3.6028

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4500033E-03  (-0.5667256E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8466109 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.0490  2.0490  1.9575  1.6662  1.4311  1.4311  1.2631  1.2401  1.2401  0.7644
  0.7644  0.8616  0.8616  0.8007  0.8007  0.7287  0.7287  0.5126  0.5126  0.5175
  0.5175  0.5871  0.5768  0.5768  0.2290  0.4623  0.4623  0.3553  0.3553  0.2922
  0.3114  0.3114  0.3821  0.3821  0.4256  0.4256  0.3528  0.3851

  free energy =  -0.143099615784E+04  energy without entropy=  -0.143092368113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4565(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0964
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2788: real time    2.2790
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3554: real time    2.4029

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3948993E-04  (-0.7028654E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.8466109 magnetization 

  free energy =  -0.143099619733E+04  energy without entropy=  -0.143092375694E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5683: real time    0.5687
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.80261-16967.11473-16880.09389   -87.76036  -361.72483  -155.05786
  Hartree  2504.36095  2773.08585  2861.33426   -66.40714  -294.51060  -122.46641
  E(xc)   -3998.51488 -3992.58011 -3994.41600     2.00001     1.90137     1.22446
  Local    2451.36205  1911.02291  1740.18972   155.60574   651.50098   273.69553
  n-local -2687.44099 -2687.44099 -2687.44099     0.00000     0.00000     0.00000
  augment  1406.66367  1406.66367  1406.66367     0.00000     0.00000     0.00000
  Kinetic 10522.61902 10529.46046 10512.26012    -2.41889    -6.18130     1.03642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.38425    -2.53443   -17.13460     1.01935    -9.01438    -1.56787
  in kB      -4.53510    -1.80035   -12.17170     0.72411    -6.40344    -1.11375
  external pressure =       -6.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     12.58 kB
  Total+kin.    11.922      20.854       4.954       0.625      -3.595      -3.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.99619733 eV

  energy  without entropy=    -1430.92375694  energy(sigma->0) =    -1430.97205054
 
 d Force = 0.3019109E+00[ 0.160E+00, 0.444E+00]  d Energy = 0.3010781E+00 0.833E-03
 d Force = 0.1426990E+02[ 0.118E+02, 0.167E+02]  d Ewald  = 0.1427082E+02-0.928E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.996197  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.597510 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5337: real time    0.6257
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.70 KBytes
  max/ min on nodes  :       4643.02       4577.77

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6789: real time   16.0394


--------------------------------------- Iteration   4566(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0814
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8517: real time    3.8520
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    3.9783: real time    4.0243

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.3089597E+00  (-0.7335497E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.8405887 magnetization 

  free energy =  -0.143130511757E+04  energy without entropy=  -0.143122780370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4566(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0709
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6463: real time    3.6466
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7873: real time    3.8113

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9254983E-02  (-0.9965575E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.8392323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7751
  2.1257  2.1257  1.7736  1.5933  1.5933  1.2878  1.2878  0.8799  0.8799  0.9233
  0.9233  0.8215  0.8215  0.7221  0.7221  0.6187  0.6187  0.6365  0.4519  0.4519
  0.5009  0.5009  0.5540  0.2442  0.4731  0.4393  0.4393  0.3157  0.3157  0.2883
  0.3040  0.3998  0.3738  0.3738  0.3479

  free energy =  -0.143131437255E+04  energy without entropy=  -0.143123669151E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4566(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0664
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5081: real time    3.5084
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6407: real time    3.6693

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4258981E-03  (-0.5869089E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.8372660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7817
  2.1384  2.1384  1.7730  1.6270  1.6270  1.2815  1.2815  1.0690  1.0690  0.8674
  0.8674  0.7434  0.7434  0.8208  0.8208  0.7040  0.6224  0.6224  0.6196  0.6196
  0.4593  0.4593  0.5515  0.2395  0.4129  0.4129  0.3490  0.3490  0.2930  0.3005
  0.3432  0.3432  0.4305  0.3938  0.3938  0.3534

  free energy =  -0.143131479845E+04  energy without entropy=  -0.143123733156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4566(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0648
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4814: real time    2.4816
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5529: real time    2.5742

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.1032942E-04  (-0.9391683E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.8372660 magnetization 

  free energy =  -0.143131480878E+04  energy without entropy=  -0.143123718760E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5662: real time    0.5665
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.03459-16967.10306-16895.65704   -84.22234  -361.63156  -153.39086
  Hartree  2502.64211  2772.74410  2847.74060   -64.07154  -295.44487  -120.62272
  E(xc)   -3998.40823 -3992.47097 -3993.99912     1.90564     2.07513     1.18363
  Local    2452.92050  1910.34792  1767.93996   150.10519   652.43217   270.69172
  n-local -2686.43849 -2686.43849 -2686.43849     0.00000     0.00000     0.00000
  augment  1406.87864  1406.87864  1406.87864     0.00000     0.00000     0.00000
  Kinetic 10521.34644 10528.43782 10511.50511    -2.31512    -6.44415     1.14769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.72511    -3.23552   -17.66181     1.40182    -9.01329    -0.99054
  in kB      -4.77724    -2.29838   -12.54621     0.99580    -6.40266    -0.70364
  external pressure =       -6.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     12.21 kB
  Total+kin.    11.636      20.622       4.370       0.888      -3.669      -3.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.31480878 eV

  energy  without entropy=    -1431.23718760  energy(sigma->0) =    -1431.28893505
 
 d Force = 0.3190922E+00[ 0.177E+00, 0.461E+00]  d Energy = 0.3186114E+00 0.481E-03
 d Force = 0.1578266E+02[ 0.133E+02, 0.183E+02]  d Ewald  = 0.1578334E+02-0.682E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1111


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.314809  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.916121 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5355: real time    0.6635
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4646.39       4577.48

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.9178: real time   16.2716


--------------------------------------- Iteration   4567(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0699
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7934: real time    3.7938
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9187: real time    3.9530

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3252666E+00  (-0.6063275E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8290698 magnetization 

  free energy =  -0.143164006505E+04  energy without entropy=  -0.143156364758E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4567(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0787
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6298: real time    3.6302
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0624: real time    0.0625
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7809: real time    3.8059

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9590874E-02  (-0.1044358E-01)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8269170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7836
  2.1325  2.1325  1.7652  1.6332  1.6332  1.3099  1.3099  1.3013  1.3013  0.8752
  0.8752  0.8465  0.8465  0.7141  0.7141  0.6865  0.6865  0.6979  0.5362  0.5362
  0.2145  0.5818  0.5651  0.5651  0.4606  0.4606  0.2859  0.2859  0.3503  0.3503
  0.3022  0.4325  0.4325  0.3593  0.3593  0.4070  0.4070  0.4212

  free energy =  -0.143164965592E+04  energy without entropy=  -0.143157347517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4567(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0710
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3603: real time    3.3608
       DOS:  cpu time    0.0021: real time    0.0021
    CHARGE:  cpu time    0.0636: real time    0.0636
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5058: real time    3.5319

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4294096E-03  (-0.6409589E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8258151 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.1229  2.1229  1.7383  1.5438  1.5438  1.5009  1.5009  1.2923  1.2923  0.8929
  0.8929  0.7969  0.7969  0.8516  0.8516  0.6444  0.6444  0.7078  0.6245  0.6245
  0.2134  0.5138  0.5138  0.6098  0.4180  0.4180  0.2836  0.2836  0.5082  0.3116
  0.3542  0.3542  0.4549  0.4356  0.4356  0.4059  0.4059  0.3609  0.3713

  free energy =  -0.143165008533E+04  energy without entropy=  -0.143157389368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4567(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0602
    SETDIJ:  cpu time    0.0246: real time    0.0254
     EDDAV:  cpu time    2.3691: real time    2.3693
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4302: real time    2.4569

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4377267E-04  (-0.8553968E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.8258151 magnetization 

  free energy =  -0.143165012910E+04  energy without entropy=  -0.143157390561E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.25802-16968.35092-16911.34307   -81.17720  -361.94762  -152.04672
  Hartree  2501.91046  2771.91860  2833.11982   -62.29801  -297.11539  -118.81893
  E(xc)   -3998.26858 -3992.35044 -3993.59550     1.80130     2.21910     1.14496
  Local    2453.44128  1911.39141  1797.01014   145.61078   654.62972   267.91465
  n-local -2685.42030 -2685.42030 -2685.42030     0.00000     0.00000     0.00000
  augment  1407.07861  1407.07861  1407.07861     0.00000     0.00000     0.00000
  Kinetic 10519.94444 10527.33659 10510.58644    -2.18755    -6.67429     1.30544
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.20357    -4.02791   -18.19532     1.74931    -8.88847    -0.50060
  in kB      -5.11712    -2.86126   -12.92520     1.24264    -6.31400    -0.35561
  external pressure =       -6.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     11.79 kB
  Total+kin.    11.251      20.305       3.801       1.114      -3.690      -2.632


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.65012910 eV

  energy  without entropy=    -1431.57390561  energy(sigma->0) =    -1431.62472127
 
 d Force = 0.3354237E+00[ 0.194E+00, 0.477E+00]  d Energy = 0.3353203E+00 0.103E-03
 d Force = 0.1715639E+02[ 0.146E+02, 0.197E+02]  d Ewald  = 0.1715682E+02-0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1236


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.650129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.251442 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5299: real time    0.6511
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4644.84       4576.08

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5798: real time   15.9239


--------------------------------------- Iteration   4568(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0590
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.8171: real time    3.8175
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9467: real time    3.9684

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3418430E+00  (-0.5486195E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8167887 magnetization 

  free energy =  -0.143199192834E+04  energy without entropy=  -0.143192324159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4568(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.1059
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6408: real time    3.6411
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7687: real time    3.8412

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8925597E-02  (-0.9770728E-02)
 number of electron     896.0000220 magnetization 
 augmentation part      199.8108606 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.2735  1.9455  1.6541  1.6541  1.5665  1.5665  1.4533  1.4533  1.1094  0.9345
  0.9345  0.8424  0.8424  0.6854  0.6854  0.8183  0.7938  0.5917  0.5917  0.4563
  0.4563  0.5440  0.2610  0.2610  0.4037  0.4037  0.3327  0.3327  0.3263  0.3704
  0.3704  0.4366  0.4366  0.4512  0.4116  0.4116

  free energy =  -0.143200085394E+04  energy without entropy=  -0.143193233908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4568(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0674
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4324: real time    3.4328
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0072: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5699: real time    3.5967

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3100931E-03  (-0.6398576E-03)
 number of electron     896.0000219 magnetization 
 augmentation part      199.8110185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8062
  2.2690  1.9601  1.6789  1.6789  1.5850  1.5850  1.4743  1.4743  1.1017  0.9535
  0.9535  0.8698  0.8698  0.7464  0.7464  0.8264  0.7410  0.5885  0.5885  0.5910
  0.4738  0.4738  0.2598  0.2598  0.3293  0.3293  0.3900  0.3900  0.3213  0.4365
  0.4365  0.3776  0.3776  0.4318  0.4318  0.4143  0.4143

  free energy =  -0.143200116403E+04  energy without entropy=  -0.143193240498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4568(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    2.2902: real time    2.2904
       DOS:  cpu time    0.0019: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3625: real time    2.3811

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1122065E-04  (-0.8173863E-04)
 number of electron     896.0000219 magnetization 
 augmentation part      199.8110185 magnetization 

  free energy =  -0.143200117525E+04  energy without entropy=  -0.143193258566E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0364
    FORNL :  cpu time    0.5648: real time    0.5651
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0643: real time    0.0656
    FORHAR:  cpu time    0.0404: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.42416-16970.79104-16927.13963   -78.65520  -362.69731  -151.11036
  Hartree  2500.98124  2769.63183  2817.88144   -60.72196  -299.23120  -117.42148
  E(xc)   -3998.09721 -3992.21810 -3993.21265     1.68451     2.34329     1.11008
  Local    2453.88668  1914.84639  1826.73242   141.73928   657.89082   265.84388
  n-local -2684.41320 -2684.41320 -2684.41320     0.00000     0.00000     0.00000
  augment  1407.24016  1407.24016  1407.24016     0.00000     0.00000     0.00000
  Kinetic 10518.47878 10526.21346 10509.61182    -1.98994    -6.89091     1.49715
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.97918    -5.12197   -18.93112     2.05669    -8.58530    -0.08073
  in kB      -5.66808    -3.63844   -13.44788     1.46099    -6.09864    -0.05734
  external pressure =       -7.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     11.17 kB
  Total+kin.    10.656      19.751       3.111       1.298      -3.618      -2.132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.00117525 eV

  energy  without entropy=    -1431.93258566  energy(sigma->0) =    -1431.97831205
 
 d Force = 0.3511957E+00[ 0.211E+00, 0.492E+00]  d Energy = 0.3510461E+00 0.150E-03
 d Force = 0.1840266E+02[ 0.159E+02, 0.209E+02]  d Ewald  = 0.1840282E+02-0.157E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1610


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.001175  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.602488 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5321: real time    0.7191
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36867.52 KBytes
  max/ min on nodes  :       4642.88       4574.81

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6022: real time   16.0734


--------------------------------------- Iteration   4569(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0843
    SETDIJ:  cpu time    0.0244: real time    0.0251
     EDDAV:  cpu time    3.7777: real time    3.7780
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9020: real time    3.9514

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3551442E+00  (-0.7401177E-02)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7993825 magnetization 

  free energy =  -0.143235630820E+04  energy without entropy=  -0.143230085606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4569(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0626: real time    0.0997
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6712: real time    3.6715
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8280: real time    3.8662

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9949046E-02  (-0.1076133E-01)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7988991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  2.2619  1.9270  1.5974  1.5974  1.6583  1.6583  1.5633  1.5633  0.9612  0.9612
  1.0332  0.9538  0.9538  0.7714  0.7714  0.8008  0.6936  0.6936  0.5426  0.5426
  0.6693  0.6107  0.2368  0.4475  0.4475  0.2890  0.3139  0.3139  0.3848  0.3848
  0.4829  0.3213  0.3647  0.3647  0.4268  0.4268  0.4327  0.4180  0.3566

  free energy =  -0.143236625725E+04  energy without entropy=  -0.143231050899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4569(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0640
    SETDIJ:  cpu time    0.0252: real time    0.0271
     EDDAV:  cpu time    3.5234: real time    3.5237
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6510: real time    3.6834

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4505580E-03  (-0.6513110E-03)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7988535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7978
  2.1781  1.9990  1.9990  1.8637  1.4372  1.4372  1.3757  1.0579  1.0579  0.9601
  0.9601  0.9488  0.7012  0.7012  0.6549  0.6549  0.5810  0.5810  0.6546  0.5346
  0.4472  0.4472  0.3845  0.3845  0.4696  0.3515  0.3515  0.3047  0.3047  0.2832
  0.4095  0.4095  0.3705  0.3416  0.3249

  free energy =  -0.143236670781E+04  energy without entropy=  -0.143231108428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4569(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0793
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2545: real time    2.2546
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3167: real time    2.3612

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3510023E-04  (-0.7778615E-04)
 number of electron     896.0000213 magnetization 
 augmentation part      199.7988535 magnetization 

  free energy =  -0.143236674291E+04  energy without entropy=  -0.143231115610E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.49145-16974.34606-16943.05455   -76.67307  -363.89199  -150.66244
  Hartree  2500.25346  2766.96058  2801.94778   -59.58060  -301.93214  -116.21531
  E(xc)   -3997.87396 -3992.05256 -3992.84495     1.56206     2.43351     1.07516
  Local    2453.97025  1919.79038  1857.36120   138.72852   662.27621   264.33869
  n-local -2683.39524 -2683.39524 -2683.39524     0.00000     0.00000     0.00000
  augment  1407.42114  1407.42114  1407.42114     0.00000     0.00000     0.00000
  Kinetic 10516.93542 10525.00285 10508.59751    -1.72449    -7.04674     1.71859
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.81186    -6.25038   -19.59858     2.31241    -8.16116     0.25468
  in kB      -6.25958    -4.44001   -13.92202     1.64264    -5.79735     0.18092
  external pressure =       -8.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     10.55 kB
  Total+kin.    10.021      19.144       2.496       1.434      -3.491      -1.671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36674291 eV

  energy  without entropy=    -1432.31115610  energy(sigma->0) =    -1432.34821397
 
 d Force = 0.3661734E+00[ 0.226E+00, 0.507E+00]  d Energy = 0.3655677E+00 0.606E-03
 d Force = 0.1953765E+02[ 0.170E+02, 0.221E+02]  d Ewald  = 0.1953756E+02 0.885E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1208


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0058

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.366743  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.968055 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5253: real time    0.6076
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4644.84       4573.69

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6480: real time   15.9975


--------------------------------------- Iteration   4570(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0836
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.8248: real time    3.8254
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0022: real time    0.0049
    --------------------------------------------
      LOOP:  cpu time    3.9511: real time    4.0007

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3677388E+00  (-0.8095522E-02)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7904241 magnetization 

  free energy =  -0.143273444660E+04  energy without entropy=  -0.143269458768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4570(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0654
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6337: real time    3.6340
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7651: real time    3.7938

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1069333E-01  (-0.1131267E-01)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7884235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.1596  2.0573  2.0573  1.9309  1.5404  1.5404  1.3628  1.1249  1.1249  0.9674
  0.9674  0.9638  0.7587  0.7587  0.6708  0.6708  0.5555  0.5555  0.6587  0.5116
  0.5116  0.5221  0.5221  0.5032  0.3934  0.3934  0.2645  0.3781  0.3781  0.4058
  0.4058  0.4067  0.3235  0.3235  0.3530  0.3530  0.3267

  free energy =  -0.143274513994E+04  energy without entropy=  -0.143270563350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4570(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0807
    SETDIJ:  cpu time    0.0256: real time    0.0289
     EDDAV:  cpu time    3.4469: real time    3.4472
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0083: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5941: real time    3.6265

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5166156E-03  (-0.6414282E-03)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7875180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8024
  2.1681  2.0601  2.0601  2.0452  1.5381  1.5381  1.3540  1.1611  1.1611  0.9313
  0.9313  0.9463  0.7594  0.7594  0.7640  0.7640  0.6503  0.6503  0.5396  0.5396
  0.6155  0.4595  0.4595  0.5082  0.4248  0.4248  0.3973  0.3973  0.2675  0.3667
  0.3667  0.3040  0.3040  0.4132  0.4132  0.3826  0.3366  0.3271

  free energy =  -0.143274565655E+04  energy without entropy=  -0.143270601793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4570(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0750
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.3414: real time    2.3417
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4053: real time    2.4450

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.5521875E-04  (-0.7922952E-04)
 number of electron     896.0000210 magnetization 
 augmentation part      199.7875180 magnetization 

  free energy =  -0.143274571177E+04  energy without entropy=  -0.143270610256E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0371: real time    0.0372
    FORNL :  cpu time    0.5691: real time    0.5700
    STRESS:  cpu time    0.2079: real time    0.2079
    FORCOR:  cpu time    0.0632: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.42568-16978.93072-16959.10798   -75.23182  -365.52822  -150.77483
  Hartree  2500.06952  2763.19294  2785.66165   -58.72112  -305.14160  -115.44475
  E(xc)   -3997.60331 -3991.85695 -3992.48934     1.43664     2.49519     1.03859
  Local    2453.27749  1926.86438  1888.52926   136.41545   667.71398   263.73986
  n-local -2682.40027 -2682.40027 -2682.40027     0.00000     0.00000     0.00000
  augment  1407.62404  1407.62404  1407.62404     0.00000     0.00000     0.00000
  Kinetic 10515.37209 10523.71282 10507.56944    -1.39226    -7.13940     1.95942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.71760    -7.42523   -20.24467     2.50688    -7.60005     0.51829
  in kB      -6.90298    -5.27458   -14.38097     1.78078    -5.39876     0.36817
  external pressure =       -8.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      9.91 kB
  Total+kin.     9.337      18.473       1.924       1.518      -3.297      -1.247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.74571177 eV

  energy  without entropy=    -1432.70610256  energy(sigma->0) =    -1432.73250870
 
 d Force = 0.3794617E+00[ 0.239E+00, 0.520E+00]  d Energy = 0.3789689E+00 0.493E-03
 d Force = 0.2057263E+02[ 0.180E+02, 0.231E+02]  d Ewald  = 0.2057235E+02 0.286E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1892


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.745712  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.347024 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5356: real time    0.7123
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4642.88       4573.41

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7250: real time   16.2349


--------------------------------------- Iteration   4571(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0593
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8099: real time    3.8101
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9362: real time    3.9594

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3802204E+00  (-0.7859888E-02)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7778997 magnetization 

  free energy =  -0.143312587697E+04  energy without entropy=  -0.143310341087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4571(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0728
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6307: real time    3.6310
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7589: real time    3.7977

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1056288E-01  (-0.1117619E-01)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7746639 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.2522  2.1293  1.7422  1.7422  1.5272  1.5272  1.2857  1.2857  1.2048  0.8871
  0.8871  0.8742  0.8742  0.6721  0.6721  0.5856  0.5856  0.6546  0.4285  0.4285
  0.5084  0.4406  0.4406  0.3780  0.3780  0.2808  0.2808  0.3921  0.3921  0.3968
  0.3968  0.3413  0.3413  0.3431  0.3431

  free energy =  -0.143313643985E+04  energy without entropy=  -0.143311407079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4571(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0673
    SETDIJ:  cpu time    0.0268: real time    0.0271
     EDDAV:  cpu time    3.4888: real time    3.4890
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6175: real time    3.6522

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5052290E-03  (-0.6559417E-03)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7747922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.2248  2.2248  1.7361  1.7361  1.5652  1.5652  1.3248  1.3248  1.2147  0.9553
  0.9553  0.7875  0.7875  0.6995  0.6995  0.5854  0.5854  0.6419  0.4794  0.4794
  0.4199  0.4199  0.4817  0.4613  0.4613  0.3768  0.3768  0.2676  0.2676  0.3813
  0.3813  0.3959  0.3367  0.3367  0.3393  0.3393

  free energy =  -0.143313694508E+04  energy without entropy=  -0.143311457820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4571(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0606
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3316: real time    2.3320
       DOS:  cpu time    0.0019: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3942: real time    2.4210

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4582531E-04  (-0.8379551E-04)
 number of electron     896.0000183 magnetization 
 augmentation part      199.7747922 magnetization 

  free energy =  -0.143313699090E+04  energy without entropy=  -0.143311446472E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0373: real time    0.0372
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0660: real time    0.0662
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.20037-16984.46088-16975.32297   -74.31805  -367.58500  -151.50623
  Hartree  2500.48449  2758.69127  2768.44249   -58.14996  -308.90425  -115.12400
  E(xc)   -3997.29886 -3991.64682 -3992.16433     1.30972     2.52477     1.00063
  Local    2451.72101  1935.59316  1920.79272   134.80248   674.22444   264.10603
  n-local -2681.39561 -2681.39561 -2681.39561     0.00000     0.00000     0.00000
  augment  1407.81250  1407.81250  1407.81250     0.00000     0.00000     0.00000
  Kinetic 10513.73012 10522.28872 10506.48821    -0.98855    -7.16890     2.21774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.77821    -8.74913   -20.97846     2.65563    -6.90894     0.69417
  in kB      -7.65639    -6.21501   -14.90222     1.88645    -4.90783     0.49311
  external pressure =       -9.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      9.18 kB
  Total+kin.     8.546      17.663       1.319       1.564      -3.037      -0.879


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.13699090 eV

  energy  without entropy=    -1433.11446472  energy(sigma->0) =    -1433.12948218
 
 d Force = 0.3916610E+00[ 0.251E+00, 0.532E+00]  d Energy = 0.3912791E+00 0.382E-03
 d Force = 0.2152021E+02[ 0.190E+02, 0.241E+02]  d Ewald  = 0.2151977E+02 0.436E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.136991  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.738303 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5253: real time    0.5894
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4639.08       4573.12

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6571: real time   15.9145


--------------------------------------- Iteration   4572(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0795
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7445: real time    3.7449
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0609
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9162

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3942982E+00  (-0.5162184E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7628393 magnetization 

  free energy =  -0.143353124329E+04  energy without entropy=  -0.143352510663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4572(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0756
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6537: real time    3.6540
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8239

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8388729E-02  (-0.8959734E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7607952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2403  2.2403  1.7648  1.7648  1.6044  1.6044  1.3601  1.3601  1.2340  1.0242
  1.0242  0.8022  0.8022  0.7277  0.7277  0.5974  0.5974  0.6327  0.5855  0.5855
  0.2542  0.2542  0.4170  0.4170  0.4423  0.4423  0.4123  0.4123  0.4246  0.4246
  0.3733  0.3733  0.4098  0.3061  0.3164  0.3371  0.3371  0.3642

  free energy =  -0.143353963202E+04  energy without entropy=  -0.143353342905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4572(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.3978: real time    3.3981
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5385: real time    3.5557

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3904521E-03  (-0.5074540E-03)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7614811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.2343  2.2343  1.8757  1.7082  1.6389  1.3979  1.3979  1.4073  1.4073  1.0519
  1.0519  0.8569  0.8569  0.7505  0.7505  0.6694  0.6694  0.6472  0.5332  0.5332
  0.2740  0.2740  0.4231  0.4231  0.4585  0.4585  0.3533  0.3533  0.4760  0.3792
  0.3792  0.4161  0.4161  0.3202  0.3202  0.3454  0.3454  0.3598  0.3598

  free energy =  -0.143354002247E+04  energy without entropy=  -0.143353383795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4572(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0771
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2385: real time    2.2388
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3010: real time    2.3444

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3228316E-04  (-0.5720633E-04)
 number of electron     896.0000139 magnetization 
 augmentation part      199.7614811 magnetization 

  free energy =  -0.143354005476E+04  energy without entropy=  -0.143353395829E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0652: real time    0.0654
    FORHAR:  cpu time    0.0429: real time    0.0434
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.79677-16990.85250-16991.72281   -73.90646  -370.02307  -152.89904
  Hartree  2501.32512  2753.33212  2750.79277   -57.89507  -313.21037  -115.36203
  E(xc)   -3996.96232 -3991.41604 -3991.85842     1.18726     2.52084     0.96052
  Local    2449.43386  1946.03982  1953.66507   133.91648   681.75155   265.61531
  n-local -2680.38788 -2680.38788 -2680.38788     0.00000     0.00000     0.00000
  augment  1408.00022  1408.00022  1408.00022     0.00000     0.00000     0.00000
  Kinetic 10512.09971 10520.76028 10505.37586    -0.52788    -7.12862     2.50251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.91954   -10.15546   -21.76665     2.77433    -6.08966     0.81728
  in kB      -8.46714    -7.21402   -15.46212     1.97077    -4.32584     0.58056
  external pressure =      -10.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      8.39 kB
  Total+kin.     7.703      16.758       0.705       1.585      -2.707      -0.549


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.54005476 eV

  energy  without entropy=    -1433.53395829  energy(sigma->0) =    -1433.53802260
 
 d Force = 0.4034832E+00[ 0.264E+00, 0.543E+00]  d Energy = 0.4030639E+00 0.419E-03
 d Force = 0.2238789E+02[ 0.199E+02, 0.249E+02]  d Ewald  = 0.2238737E+02 0.521E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1345


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.540055  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.141367 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5319: real time    0.6466
    FEWALD:  cpu time    0.0081: real time    0.0083

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4641.19       4573.55

    ORTHCH:  cpu time    0.2611: real time    0.2611
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4443: real time   15.8469


--------------------------------------- Iteration   4573(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0588
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7401: real time    3.7404
       DOS:  cpu time    0.0022: real time    0.0036
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8673: real time    3.8905

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4057914E+00  (-0.4559684E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7496798 magnetization 

  free energy =  -0.143394581384E+04  energy without entropy=  -0.143395354011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4573(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0730
    SETDIJ:  cpu time    0.0254: real time    0.0260
     EDDAV:  cpu time    3.6636: real time    3.6639
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8018: real time    3.8316

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8227996E-02  (-0.8753766E-02)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7478988 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7852
  2.0854  1.8839  1.8839  1.8434  1.5700  1.5700  1.2840  1.2840  1.1520  1.1520
  0.8926  0.8926  0.5769  0.5769  0.6918  0.6918  0.5805  0.5805  0.5742  0.5742
  0.4118  0.4118  0.2561  0.2561  0.3974  0.3974  0.3739  0.3739  0.3145  0.3145
  0.4466  0.4466  0.3385  0.4076  0.4076  0.3712

  free energy =  -0.143395404183E+04  energy without entropy=  -0.143396198991E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4573(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0651
    SETDIJ:  cpu time    0.0250: real time    0.0262
     EDDAV:  cpu time    3.4264: real time    3.4267
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5541: real time    3.5866

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3773289E-03  (-0.5035982E-03)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7481869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.1134  1.8528  1.8528  1.8558  1.5644  1.5644  1.5102  1.1742  1.1742  1.1484
  0.9398  0.9398  0.6210  0.6210  0.6911  0.6911  0.5750  0.5750  0.5632  0.5632
  0.5541  0.4098  0.4098  0.2646  0.2646  0.3851  0.3851  0.4074  0.4074  0.4357
  0.4357  0.3117  0.3796  0.3796  0.3389  0.3389  0.3731

  free energy =  -0.143395441916E+04  energy without entropy=  -0.143396238581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4573(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0582
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2265: real time    2.2268
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2965: real time    2.3130

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3848804E-04  (-0.5836737E-04)
 number of electron     896.0000068 magnetization 
 augmentation part      199.7481869 magnetization 

  free energy =  -0.143395445765E+04  energy without entropy=  -0.143396239704E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.2001: real time    0.2002
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0030
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.20376-16998.02497-17008.32119   -73.96204  -372.78647  -154.97925
  Hartree  2502.46247  2747.17179  2732.93597   -57.93735  -317.66013  -116.35700
  E(xc)   -3996.59419 -3991.16647 -3991.57070     1.06990     2.48601     0.91699
  Local    2446.56138  1958.04627  1986.90022   133.71532   689.82489   268.51908
  n-local -2679.35391 -2679.35391 -2679.35391     0.00000     0.00000     0.00000
  augment  1408.19467  1408.19467  1408.19467     0.00000     0.00000     0.00000
  Kinetic 10510.42700 10519.12549 10504.23778    -0.00935    -7.03214     2.83750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.13781   -11.63861   -22.60864     2.87648    -5.16784     0.93733
  in kB      -9.33255    -8.26758   -16.06023     2.04333    -3.67102     0.66584
  external pressure =      -11.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      7.55 kB
  Total+kin.     6.813      15.762       0.081       1.595      -2.322      -0.228


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.95445765 eV

  energy  without entropy=    -1433.96239704  energy(sigma->0) =    -1433.95710411
 
 d Force = 0.4148428E+00[ 0.276E+00, 0.554E+00]  d Energy = 0.4144029E+00 0.440E-03
 d Force = 0.2317876E+02[ 0.207E+02, 0.257E+02]  d Ewald  = 0.2317818E+02 0.580E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1225


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9948
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.954458  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.555770 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5293: real time    0.6938
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4641.89       4571.58

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4727: real time   15.8542


--------------------------------------- Iteration   4574(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7769: real time    3.7772
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.9021: real time    3.9319

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4153609E+00  (-0.6118291E-02)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7364246 magnetization 

  free energy =  -0.143436978006E+04  energy without entropy=  -0.143438873682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4574(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0738
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6600: real time    3.6603
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0088: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.8020: real time    3.8308

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9482369E-02  (-0.1003519E-01)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7350632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1709  1.9278  1.9278  1.6601  1.6601  1.5241  1.5241  1.2559  1.2559  1.1488
  0.9834  0.9834  0.7381  0.7381  0.7171  0.7171  0.5177  0.5177  0.5925  0.5925
  0.5729  0.4366  0.4366  0.3939  0.3939  0.2606  0.2606  0.4706  0.4706  0.3709
  0.3709  0.3080  0.3080  0.4183  0.4183  0.3451  0.3451  0.3893  0.3893

  free energy =  -0.143437926243E+04  energy without entropy=  -0.143439832383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4574(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0717
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3720: real time    3.3723
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5016: real time    3.5386

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4471690E-03  (-0.5604742E-03)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7353537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1798  1.9643  1.9643  1.6684  1.5042  1.5042  1.3733  1.1053  1.1053  1.0248
  1.0248  0.7169  0.7169  0.5468  0.5468  0.6573  0.5980  0.5980  0.5576  0.4243
  0.4243  0.3103  0.3103  0.4470  0.4470  0.2497  0.4561  0.4561  0.3957  0.3957
  0.2833  0.3585  0.3585  0.3397  0.3786

  free energy =  -0.143437970960E+04  energy without entropy=  -0.143439879090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4574(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0588
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3227: real time    2.3230
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3932: real time    2.4093

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5160668E-04  (-0.6666700E-04)
 number of electron     895.9999954 magnetization 
 augmentation part      199.7353537 magnetization 

  free energy =  -0.143437976120E+04  energy without entropy=  -0.143439886617E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.41606-17005.90334-17025.12059   -74.44239  -375.80431  -157.75284
  Hartree  2504.20878  2740.36502  2714.43008   -58.18927  -322.63219  -117.97570
  E(xc)   -3996.19509 -3990.89669 -3991.29216     0.95964     2.41721     0.87431
  Local    2442.81524  1971.45473  2021.00258   134.08145   698.75543   272.73181
  n-local -2678.26282 -2678.26282 -2678.26282     0.00000     0.00000     0.00000
  augment  1408.41005  1408.41005  1408.41005     0.00000     0.00000     0.00000
  Kinetic 10508.72355 10517.38404 10503.02451     0.53061    -6.86378     3.19539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.34782   -13.08048   -23.43983     2.94003    -4.12764     1.07297
  in kB     -10.19209    -9.29183   -16.65067     2.08847    -2.93210     0.76220
  external pressure =      -12.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      6.73 kB
  Total+kin.     5.937      14.758      -0.505       1.580      -1.864       0.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.37976120 eV

  energy  without entropy=    -1434.39886617  energy(sigma->0) =    -1434.38612953
 
 d Force = 0.4260103E+00[ 0.288E+00, 0.564E+00]  d Energy = 0.4253036E+00 0.707E-03
 d Force = 0.2389058E+02[ 0.214E+02, 0.264E+02]  d Ewald  = 0.2389004E+02 0.543E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.379761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.981074 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5290: real time    0.7076
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4639.50       4575.09

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5731: real time   15.9576


--------------------------------------- Iteration   4575(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0588
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8017: real time    3.8021
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9286: real time    3.9507

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4255995E+00  (-0.6869150E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7258844 magnetization 

  free energy =  -0.143480530909E+04  energy without entropy=  -0.143483165413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4575(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0596
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6775: real time    3.6779
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8313

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1036062E-01  (-0.1087557E-01)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7202566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1162  1.9584  1.9584  1.6765  1.6765  1.4251  1.4251  1.2303  1.2303  0.9633
  0.9633  0.8049  0.8049  0.5597  0.5597  0.7329  0.6644  0.6644  0.4861  0.4861
  0.5684  0.5684  0.4030  0.4030  0.4368  0.4368  0.3149  0.3149  0.2822  0.2822
  0.2909  0.3556  0.3556  0.4311  0.3962  0.3773  0.4708

  free energy =  -0.143481566971E+04  energy without entropy=  -0.143484211319E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4575(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0596
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5337: real time    3.5340
       DOS:  cpu time    0.0021: real time    0.0279
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6723: real time    3.7144

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4863021E-03  (-0.6144603E-03)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7220480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1148  1.9546  1.9546  1.8433  1.4934  1.4934  1.5310  1.1503  1.1503  0.9798
  0.9798  0.8685  0.8685  0.8191  0.5636  0.5636  0.6263  0.6263  0.6074  0.6074
  0.4981  0.4981  0.3915  0.3915  0.4372  0.4372  0.2761  0.2761  0.3108  0.3108
  0.3031  0.3255  0.3544  0.3544  0.4681  0.4681  0.4359  0.3967

  free energy =  -0.143481615601E+04  energy without entropy=  -0.143484253231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4575(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0602
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3105: real time    2.3109
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3724: real time    2.3991

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4697046E-04  (-0.7033511E-04)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7220480 magnetization 

  free energy =  -0.143481620298E+04  energy without entropy=  -0.143484258281E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0439
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17227.43097-17014.41692-17042.10929   -75.29894  -378.99559  -161.20551
  Hartree  2506.11159  2732.85163  2695.74560   -58.63125  -327.69445  -120.35329
  E(xc)   -3995.77604 -3990.61781 -3991.02793     0.85683     2.31897     0.82939
  Local    2438.55935  1986.12529  2055.32087   134.96060   708.00987   278.40934
  n-local -2677.13038 -2677.13038 -2677.13038     0.00000     0.00000     0.00000
  augment  1408.61597  1408.61597  1408.61597     0.00000     0.00000     0.00000
  Kinetic 10506.99808 10515.56871 10501.78682     1.08814    -6.63889     3.59127
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.68389   -14.63499   -24.42983     2.97539    -3.00009     1.27119
  in kB     -11.14118   -10.39608   -17.35393     2.11359    -2.13114     0.90300
  external pressure =      -12.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      5.81 kB
  Total+kin.     4.981      13.636      -1.176       1.550      -1.351       0.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.81620298 eV

  energy  without entropy=    -1434.84258281  energy(sigma->0) =    -1434.82499626
 
 d Force = 0.4369113E+00[ 0.299E+00, 0.574E+00]  d Energy = 0.4364418E+00 0.470E-03
 d Force = 0.2451740E+02[ 0.220E+02, 0.270E+02]  d Ewald  = 0.2451695E+02 0.456E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1003


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.816203  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.417516 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5284: real time    0.5842
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4638.80       4574.11

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7338: real time   16.0403


--------------------------------------- Iteration   4576(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1140
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7744: real time    3.7817
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9014: real time    3.9862

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4377913E+00  (-0.5065819E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.7069961 magnetization 

  free energy =  -0.143525394727E+04  energy without entropy=  -0.143528350740E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4576(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0629
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6714: real time    3.6718
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8097: real time    3.8294

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9019716E-02  (-0.9548405E-02)
 number of electron     895.9999759 magnetization 
 augmentation part      199.7049542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.2397  1.9290  1.8800  1.8800  1.4858  1.3396  1.3396  1.1363  1.1363  1.1390
  0.7937  0.7937  0.6354  0.6354  0.6459  0.6459  0.6367  0.6057  0.5736  0.4574
  0.4574  0.4579  0.4579  0.4249  0.4249  0.2648  0.2648  0.2832  0.2832  0.3691
  0.3691  0.4045  0.4045  0.3845  0.4045

  free energy =  -0.143526296699E+04  energy without entropy=  -0.143529266513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4576(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0609
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3749: real time    3.3752
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5042: real time    3.5317

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3979047E-03  (-0.5176650E-03)
 number of electron     895.9999759 magnetization 
 augmentation part      199.7059899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2376  1.9356  1.8715  1.8715  1.4134  1.4134  1.3182  1.3182  1.1639  1.1639
  0.6437  0.6437  0.7847  0.7847  0.6799  0.6799  0.6499  0.5985  0.5985  0.4583
  0.4583  0.2676  0.2676  0.2823  0.2823  0.3941  0.3941  0.4593  0.4593  0.4583
  0.4583  0.3672  0.4249  0.4249  0.3873  0.3980

  free energy =  -0.143526336489E+04  energy without entropy=  -0.143529309926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4576(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0811
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2495: real time    2.2497
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3094: real time    2.3575

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3244293E-04  (-0.6015092E-04)
 number of electron     895.9999759 magnetization 
 augmentation part      199.7059899 magnetization 

  free energy =  -0.143526339733E+04  energy without entropy=  -0.143529303659E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0653: real time    0.0655
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17226.24974-17023.49649-17059.25833   -76.47912  -382.27132  -165.30269
  Hartree  2508.34579  2724.68081  2676.85205   -59.37325  -332.91809  -123.52146
  E(xc)   -3995.34039 -3990.33647 -3990.77526     0.76532     2.19332     0.78239
  Local    2433.72683  2002.02581  2089.96072   136.45087   717.57786   285.53498
  n-local -2675.93799 -2675.93799 -2675.93799     0.00000     0.00000     0.00000
  augment  1408.83149  1408.83149  1408.83149     0.00000     0.00000     0.00000
  Kinetic 10505.18862 10513.68853 10500.49177     1.63539    -6.36935     4.02146
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.06687   -16.17579   -25.46703     2.99922    -1.78759     1.51467
  in kB     -12.12359   -11.49060   -18.09071     2.13052    -1.26983     1.07596
  external pressure =      -13.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      4.88 kB
  Total+kin.     4.001      12.487      -1.853       1.519      -0.778       0.791


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26339733 eV

  energy  without entropy=    -1435.29303659  energy(sigma->0) =    -1435.27327708
 
 d Force = 0.4474706E+00[ 0.311E+00, 0.584E+00]  d Energy = 0.4471943E+00 0.276E-03
 d Force = 0.2504764E+02[ 0.226E+02, 0.275E+02]  d Ewald  = 0.2504730E+02 0.341E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1214


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.263397  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.864710 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5221: real time    0.6210
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4638.38       4573.69

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4617: real time   15.8407


--------------------------------------- Iteration   4577(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0991
    SETDIJ:  cpu time    0.0249: real time    0.0261
     EDDAV:  cpu time    3.7804: real time    3.7810
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9057: real time    3.9701

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4470832E+00  (-0.6248770E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6944333 magnetization 

  free energy =  -0.143571044814E+04  energy without entropy=  -0.143573952542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4577(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0616
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6318: real time    3.6322
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.7885

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9355364E-02  (-0.9873994E-02)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6905247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.2525  2.0026  1.7721  1.7721  1.7436  1.7436  1.3554  1.3554  1.0897  1.0897
  0.8872  0.8872  0.6354  0.6354  0.7474  0.7474  0.7592  0.4571  0.4571  0.5698
  0.5380  0.5380  0.5385  0.5385  0.2338  0.2338  0.4085  0.4085  0.3976  0.3976
  0.2971  0.3322  0.3322  0.3595  0.3723  0.3723  0.4151  0.4151

  free energy =  -0.143571980350E+04  energy without entropy=  -0.143574911096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4577(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0670
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4910: real time    3.4912
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6205: real time    3.6521

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4001553E-03  (-0.5567674E-03)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6911350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2048  1.9031  1.9031  1.8086  1.7526  1.7526  1.3623  1.3623  1.1174  1.1174
  0.9387  0.9387  0.7960  0.7960  0.7590  0.6722  0.6722  0.5536  0.5536  0.5931
  0.5394  0.5394  0.2378  0.2378  0.3743  0.3743  0.4442  0.4442  0.5054  0.3864
  0.3864  0.2954  0.3288  0.3288  0.3713  0.3713  0.4122  0.4122  0.3704

  free energy =  -0.143572020365E+04  energy without entropy=  -0.143574943553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4577(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0598
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2745: real time    2.2748
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3376: real time    2.3624

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4880162E-04  (-0.5936320E-04)
 number of electron     895.9999659 magnetization 
 augmentation part      199.6911350 magnetization 

  free energy =  -0.143572025246E+04  energy without entropy=  -0.143574949263E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2017: real time    0.2018
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17224.87325-17033.07403-17076.52327   -77.93053  -385.54215  -169.99203
  Hartree  2511.42411  2715.62817  2657.96950   -60.25685  -338.18983  -127.27638
  E(xc)   -3994.90199 -3990.06027 -3990.53885     0.68636     2.04350     0.73276
  Local    2427.80872  2019.30810  2124.67491   138.35062   727.22441   293.89338
  n-local -2674.66134 -2674.66134 -2674.66134     0.00000     0.00000     0.00000
  augment  1409.03117  1409.03117  1409.03117     0.00000     0.00000     0.00000
  Kinetic 10503.28138 10511.73338 10499.11174     2.13597    -6.05304     4.47371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.52269   -17.72631   -26.56763     2.98558    -0.51711     1.83144
  in kB     -13.15774   -12.59203   -18.87253     2.12083    -0.36733     1.30098
  external pressure =      -14.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      3.91 kB
  Total+kin.     2.979      11.295      -2.549       1.471      -0.159       1.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.72025246 eV

  energy  without entropy=    -1435.74949263  energy(sigma->0) =    -1435.72999918
 
 d Force = 0.4572278E+00[ 0.322E+00, 0.593E+00]  d Energy = 0.4568551E+00 0.373E-03
 d Force = 0.2546641E+02[ 0.230E+02, 0.279E+02]  d Ewald  = 0.2546621E+02 0.202E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.720252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.321565 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5339: real time    0.5935
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4643.44       4573.97

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5823: real time   15.8517


--------------------------------------- Iteration   4578(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1055
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8071: real time    3.8075
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9340: real time    4.0028

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4549608E+00  (-0.7683712E-02)
 number of electron     895.9999553 magnetization 
 augmentation part      199.6766747 magnetization 

  free energy =  -0.143617516444E+04  energy without entropy=  -0.143620110967E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4578(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0828
    SETDIJ:  cpu time    0.0255: real time    0.0277
     EDDAV:  cpu time    3.6064: real time    3.6067
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7527: real time    3.7867

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9558357E-02  (-0.1009119E-01)
 number of electron     895.9999553 magnetization 
 augmentation part      199.6753660 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.2381  1.9764  1.9764  1.7346  1.7346  1.5530  1.3866  1.3866  0.9105  0.9105
  0.8482  0.8482  0.7786  0.7786  0.5523  0.5523  0.6191  0.4083  0.4083  0.5496
  0.5496  0.2280  0.2280  0.4664  0.4664  0.4501  0.4501  0.3884  0.3884  0.2974
  0.4304  0.3696  0.3696  0.3991  0.3423  0.3423

  free energy =  -0.143618472280E+04  energy without entropy=  -0.143621084977E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4578(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0730
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4548: real time    3.4551
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5944: real time    3.6209

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4409169E-03  (-0.5647500E-03)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6747321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7818
  2.2380  1.9715  1.9715  1.7804  1.7804  1.5806  1.4006  1.4006  0.9112  0.9112
  0.7924  0.7924  0.8314  0.8314  0.4520  0.4520  0.5889  0.5889  0.5575  0.5575
  0.1968  0.5232  0.5232  0.2404  0.2921  0.3875  0.3875  0.4666  0.4372  0.4372
  0.3230  0.3723  0.3723  0.3953  0.3953  0.3992  0.3855

  free energy =  -0.143618516371E+04  energy without entropy=  -0.143621115430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4578(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0914
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.2516: real time    2.2519
       DOS:  cpu time    0.0018: real time    0.0443
    --------------------------------------------
      LOOP:  cpu time    2.3380: real time    2.4203

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4355702E-04  (-0.6005519E-04)
 number of electron     895.9999552 magnetization 
 augmentation part      199.6747321 magnetization 

  free energy =  -0.143618520727E+04  energy without entropy=  -0.143621120788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0645: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.30144-17043.07920-17093.84675   -79.60093  -388.72201  -175.20537
  Hartree  2514.55300  2706.10135  2638.96792   -61.37205  -343.63100  -131.58134
  E(xc)   -3994.45391 -3989.78314 -3990.30860     0.62028     1.87216     0.67991
  Local    2421.56539  2037.44552  2159.45344   140.70375   736.98847   303.35253
  n-local -2673.34955 -2673.34955 -2673.34955     0.00000     0.00000     0.00000
  augment  1409.24463  1409.24463  1409.24463     0.00000     0.00000     0.00000
  Kinetic 10501.34397 10509.81676 10497.72438     2.59412    -5.71168     4.94370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.02937   -19.23510   -27.74601     2.94517     0.79594     2.18943
  in kB     -14.22803   -13.66381   -19.70960     2.09213     0.56540     1.55528
  external pressure =      -15.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      2.92 kB
  Total+kin.     1.930      10.099      -3.278       1.412       0.501       1.557


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.18520727 eV

  energy  without entropy=    -1436.21120788  energy(sigma->0) =    -1436.19387414
 
 d Force = 0.4654945E+00[ 0.331E+00, 0.600E+00]  d Energy = 0.4649548E+00 0.540E-03
 d Force = 0.2575631E+02[ 0.233E+02, 0.282E+02]  d Ewald  = 0.2575629E+02 0.233E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1247


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.185207  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.786520 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5317: real time    0.6221
    FEWALD:  cpu time    0.0082: real time    0.0084

 real space projection operators:
  total allocation   :      36846.42 KBytes
  max/ min on nodes  :       4642.73       4572.84

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5529: real time   16.1354


--------------------------------------- Iteration   4579(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0683
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7965: real time    3.7968
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9224: real time    3.9549

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4592156E+00  (-0.1024955E-01)
 number of electron     895.9999560 magnetization 
 augmentation part      199.6626800 magnetization 

  free energy =  -0.143664437929E+04  energy without entropy=  -0.143666555482E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4579(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0608
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6246: real time    3.6250
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.7814

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1079348E-01  (-0.1131396E-01)
 number of electron     895.9999560 magnetization 
 augmentation part      199.6603797 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.2167  2.0402  2.0402  1.6613  1.6613  1.5947  1.4743  1.4743  0.9439  0.9439
  0.8296  0.8296  0.6004  0.6004  0.8237  0.8237  0.7212  0.7212  0.5794  0.5537
  0.5537  0.3970  0.3970  0.2375  0.2375  0.4925  0.4925  0.4423  0.4423  0.3066
  0.3066  0.3736  0.3736  0.3557  0.3557  0.4035  0.4035  0.3928  0.3729

  free energy =  -0.143665517277E+04  energy without entropy=  -0.143667661731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4579(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0581
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4645: real time    3.4648
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5924: real time    3.6167

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5294536E-03  (-0.6134193E-03)
 number of electron     895.9999560 magnetization 
 augmentation part      199.6599976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0725  2.0470  2.0470  1.6782  1.6782  1.6311  1.3035  0.9556  0.9556  0.8554
  0.8554  0.8387  0.8387  0.6069  0.6069  0.4163  0.4163  0.5740  0.5740  0.5530
  0.5530  0.5580  0.1945  0.4296  0.4296  0.3330  0.3330  0.2696  0.2952  0.4064
  0.4064  0.3660  0.3660  0.3711  0.3711

  free energy =  -0.143665570222E+04  energy without entropy=  -0.143667713549E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4579(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0653
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2807: real time    2.2809
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3423: real time    2.3738

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.5226427E-04  (-0.6716703E-04)
 number of electron     895.9999560 magnetization 
 augmentation part      199.6599976 magnetization 

  free energy =  -0.143665575449E+04  energy without entropy=  -0.143667725713E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5571: real time    0.5572
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0429: real time    0.0430
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.53089-17053.43930-17111.15992   -81.44317  -391.73322  -180.85992
  Hartree  2517.88576  2696.22699  2620.07378   -62.50292  -348.98566  -136.58592
  E(xc)   -3993.99973 -3989.51041 -3990.08480     0.56805     1.68300     0.62218
  Local    2414.94434  2056.28367  2194.11112   143.25655   746.49776   314.01574
  n-local -2671.98522 -2671.98522 -2671.98522     0.00000     0.00000     0.00000
  augment  1409.47091  1409.47091  1409.47091     0.00000     0.00000     0.00000
  Kinetic 10499.31163 10507.93193 10496.26539     2.98787    -5.34530     5.42201
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.53467   -20.65290   -28.94022     2.86638     2.11659     2.61409
  in kB     -15.29733   -14.67096   -20.55792     2.03616     1.50353     1.85694
  external pressure =      -16.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      1.94 kB
  Total+kin.     0.890       8.938      -3.997       1.337       1.181       1.961


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.65575449 eV

  energy  without entropy=    -1436.67725713  energy(sigma->0) =    -1436.66292204
 
 d Force = 0.4712258E+00[ 0.337E+00, 0.605E+00]  d Energy = 0.4705472E+00 0.679E-03
 d Force = 0.2590280E+02[ 0.234E+02, 0.284E+02]  d Ewald  = 0.2590290E+02-0.101E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.655754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.257067 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5212: real time    0.5829
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36847.55 KBytes
  max/ min on nodes  :       4644.56       4574.25

    ORTHCH:  cpu time    0.2626: real time    0.2626
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5580: real time   15.8061


--------------------------------------- Iteration   4580(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0577
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8122: real time    3.8125
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    3.9393: real time    3.9790

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4602829E+00  (-0.1180484E-01)
 number of electron     895.9999740 magnetization 
 augmentation part      199.6482508 magnetization 

  free energy =  -0.143711598510E+04  energy without entropy=  -0.143713260695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4580(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0323: real time    0.1332
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6548: real time    3.6551
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7803: real time    3.8656

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1163290E-01  (-0.1216670E-01)
 number of electron     895.9999739 magnetization 
 augmentation part      199.6438318 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.1496  2.0035  2.0035  1.6933  1.6933  1.5014  1.3960  0.9426  0.9426  0.9431
  0.9431  0.7390  0.7390  0.8394  0.8394  0.6161  0.6161  0.1829  0.4380  0.4380
  0.5641  0.5641  0.4953  0.4953  0.5443  0.2642  0.4884  0.3503  0.3503  0.2949
  0.4020  0.4020  0.3333  0.3669  0.3669  0.3942  0.3942

  free energy =  -0.143712761800E+04  energy without entropy=  -0.143714423468E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4580(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0730
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4497: real time    3.4500
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5991: real time    3.6174

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5280176E-03  (-0.6678271E-03)
 number of electron     895.9999740 magnetization 
 augmentation part      199.6451907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.1454  2.0394  2.0394  1.7440  1.7440  1.4272  1.4272  0.9938  0.9938  0.9536
  0.9536  0.7154  0.7154  0.8238  0.8238  0.6922  0.6922  0.1886  0.4143  0.4143
  0.5446  0.5446  0.5709  0.4520  0.4520  0.4664  0.4664  0.4902  0.2672  0.2886
  0.3378  0.3378  0.3934  0.3934  0.3328  0.3651  0.3651  0.3964

  free energy =  -0.143712814602E+04  energy without entropy=  -0.143714474683E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4580(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0610
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3849: real time    2.3852
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4552: real time    2.4742

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5380908E-04  (-0.7398911E-04)
 number of electron     895.9999740 magnetization 
 augmentation part      199.6451907 magnetization 

  free energy =  -0.143712819983E+04  energy without entropy=  -0.143714481309E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5545: real time    0.5547
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.55816-17064.08039-17128.38532   -83.41457  -394.51063  -186.86453
  Hartree  2521.26766  2685.74605  2601.50153   -63.84527  -354.04986  -142.18443
  E(xc)   -3993.54335 -3989.24252 -3989.86377     0.52854     1.48225     0.56404
  Local    2408.02817  2075.96875  2228.26260   146.20594   755.48691   325.69076
  n-local -2670.58703 -2670.58703 -2670.58703     0.00000     0.00000     0.00000
  augment  1409.71745  1409.71745  1409.71745     0.00000     0.00000     0.00000
  Kinetic 10497.25744 10506.16689 10494.75272     3.32278    -4.98400     5.87124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.04929   -21.94227   -30.23330     2.79743     3.42467     3.07708
  in kB     -16.37326   -15.58687   -21.47647     1.98718     2.43274     2.18583
  external pressure =      -17.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      0.97 kB
  Total+kin.    -0.149       7.840      -4.769       1.280       1.873       2.363


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.12819983 eV

  energy  without entropy=    -1437.14481309  energy(sigma->0) =    -1437.13373758
 
 d Force = 0.4728862E+00[ 0.339E+00, 0.607E+00]  d Energy = 0.4724453E+00 0.441E-03
 d Force = 0.2589351E+02[ 0.234E+02, 0.284E+02]  d Ewald  = 0.2589374E+02-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1093


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9940
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.128200  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.729512 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5352: real time    0.6099
    FEWALD:  cpu time    0.0086: real time    0.0093

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4648.92       4573.97

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.7172: real time   16.0269


--------------------------------------- Iteration   4581(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0751
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7876: real time    3.7879
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9145: real time    3.9531

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.4586229E+00  (-0.9682744E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6326373 magnetization 

  free energy =  -0.143758676896E+04  energy without entropy=  -0.143759873656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4581(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6268: real time    3.6273
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7825

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1061634E-01  (-0.1122998E-01)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6295817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.0207  2.0207  1.7416  1.7416  1.5822  1.2074  1.2074  1.2590  0.6575  0.6575
  0.9171  0.9171  0.8527  0.8527  0.7672  0.7672  0.3986  0.3986  0.4954  0.4954
  0.5281  0.5281  0.2285  0.2500  0.4955  0.4955  0.3237  0.3237  0.4288  0.4288
  0.4282  0.3675  0.3675  0.3546  0.3502

  free energy =  -0.143759738530E+04  energy without entropy=  -0.143760918071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4581(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0610
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4817: real time    3.4820
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6099: real time    3.6370

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4970050E-03  (-0.6379599E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6306258 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7658
  2.0466  2.0466  1.8009  1.8009  1.2302  1.2302  1.2824  1.2824  1.2652  0.6451
  0.6451  0.8773  0.8773  0.7821  0.7821  0.8014  0.5848  0.5848  0.2166  0.4023
  0.4023  0.2594  0.4900  0.4900  0.3975  0.3975  0.3237  0.3237  0.4794  0.4794
  0.3719  0.3719  0.3513  0.4426  0.4024  0.4024

  free energy =  -0.143759788230E+04  energy without entropy=  -0.143760992092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4581(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0688
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3638: real time    2.3640
       DOS:  cpu time    0.0021: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.4391: real time    2.4634

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3421152E-04  (-0.7570583E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6306258 magnetization 

  free energy =  -0.143759791652E+04  energy without entropy=  -0.143760983598E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5585: real time    0.5598
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.37860-17074.92739-17145.43853   -85.47867  -397.00205  -193.12268
  Hartree  2525.03946  2675.11193  2583.11365   -65.27706  -358.94590  -148.13480
  E(xc)   -3993.09256 -3988.98811 -3989.65114     0.50686     1.27285     0.50105
  Local    2400.53967  2096.03515  2262.10117   149.37959   763.98756   337.99562
  n-local -2669.17243 -2669.17243 -2669.17243     0.00000     0.00000     0.00000
  augment  1409.96363  1409.96363  1409.96363     0.00000     0.00000     0.00000
  Kinetic 10495.12869 10504.48002 10493.14608     3.57769    -4.62764     6.29050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.60362   -23.12869   -31.56905     2.70841     4.68481     3.52968
  in kB     -17.47738   -16.42965   -22.42534     1.92394     3.32790     2.50734
  external pressure =      -18.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      0.01 kB
  Total+kin.    -1.212       6.793      -5.556       1.221       2.555       2.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.59791652 eV

  energy  without entropy=    -1437.60983598  energy(sigma->0) =    -1437.60188967
 
 d Force = 0.4698223E+00[ 0.336E+00, 0.604E+00]  d Energy = 0.4697167E+00 0.106E-03
 d Force = 0.2572029E+02[ 0.233E+02, 0.282E+02]  d Ewald  = 0.2572063E+02-0.334E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.597917  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.199229 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5274: real time    0.6189
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4648.92       4573.69

    ORTHCH:  cpu time    0.2557: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.6737: real time   15.9876


--------------------------------------- Iteration   4582(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0578
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8122: real time    3.8125
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9389: real time    3.9600

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4501662E+00  (-0.9550837E-02)
 number of electron     896.0000278 magnetization 
 augmentation part      199.6198646 magnetization 

  free energy =  -0.143804804850E+04  energy without entropy=  -0.143805502076E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4582(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0581
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6475: real time    3.6478
       DOS:  cpu time    0.0020: real time    0.0082
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8061

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1052953E-01  (-0.1116941E-01)
 number of electron     896.0000278 magnetization 
 augmentation part      199.6141923 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7728
  2.0706  2.0706  1.7442  1.7442  1.6627  1.3092  1.3092  1.1904  1.1904  1.0470
  1.0470  0.6467  0.6467  0.8386  0.8386  0.7817  0.6902  0.6902  0.1996  0.5281
  0.5281  0.5517  0.3843  0.3843  0.4347  0.4347  0.2669  0.3205  0.3205  0.4445
  0.4445  0.3184  0.3657  0.3657  0.3634  0.3634  0.4153  0.4153

  free energy =  -0.143805857803E+04  energy without entropy=  -0.143806566832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4582(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0905
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4749: real time    3.4753
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6048: real time    3.6606

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5300546E-03  (-0.6208664E-03)
 number of electron     896.0000278 magnetization 
 augmentation part      199.6144891 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7716
  2.0682  2.0682  1.7632  1.7398  1.7398  1.3145  1.3145  1.1379  1.1379  1.1616
  1.1616  0.8179  0.8179  0.7797  0.7797  0.7796  0.6255  0.6255  0.1936  0.4443
  0.4443  0.5534  0.5141  0.5141  0.2614  0.3313  0.3313  0.4079  0.4079  0.4235
  0.4235  0.3294  0.3294  0.3321  0.4039  0.4039  0.4175  0.4175  0.3747

  free energy =  -0.143805910808E+04  energy without entropy=  -0.143806626671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4582(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0571: real time    0.0856
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2993: real time    2.2995
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3834: real time    2.4128

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5717169E-04  (-0.7100022E-04)
 number of electron     896.0000278 magnetization 
 augmentation part      199.6144891 magnetization 

  free energy =  -0.143805916526E+04  energy without entropy=  -0.143806628963E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17214.98610-17085.90415-17162.23257   -87.60463  -399.17021  -199.53670
  Hartree  2529.16323  2663.80822  2565.19298   -66.76578  -363.53331  -154.41396
  E(xc)   -3992.66587 -3988.76707 -3989.45645     0.50289     1.06415     0.43493
  Local    2392.45773  2116.82469  2295.18112   152.74090   771.81822   350.80780
  n-local -2667.71146 -2667.71146 -2667.71146     0.00000     0.00000     0.00000
  augment  1410.16984  1410.16984  1410.16984     0.00000     0.00000     0.00000
  Kinetic 10492.97763 10502.90255 10491.41245     3.74687    -4.29423     6.64504
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.22648   -24.30886   -33.07557     2.62026     5.88461     3.93711
  in kB     -18.63019   -17.26800   -23.49550     1.86132     4.18018     2.79676
  external pressure =      -19.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -1.01 kB
  Total+kin.    -2.321       5.733      -6.453       1.174       3.221       3.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.05916526 eV

  energy  without entropy=    -1438.06628963  energy(sigma->0) =    -1438.06154005
 
 d Force = 0.4614932E+00[ 0.327E+00, 0.596E+00]  d Energy = 0.4612487E+00 0.244E-03
 d Force = 0.2537790E+02[ 0.229E+02, 0.278E+02]  d Ewald  = 0.2537830E+02-0.396E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1069


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.059165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.660478 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5289: real time    0.6105
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4651.31       4573.83

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.6483: real time   15.9949


--------------------------------------- Iteration   4583(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0773
    SETDIJ:  cpu time    0.0257: real time    0.0266
     EDDAV:  cpu time    3.7878: real time    3.7881
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9136: real time    3.9563

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4364288E+00  (-0.8457339E-02)
 number of electron     896.0000507 magnetization 
 augmentation part      199.5998800 magnetization 

  free energy =  -0.143849553691E+04  energy without entropy=  -0.143849700167E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4583(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0893
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6436: real time    3.6439
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8262

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9888967E-02  (-0.1047758E-01)
 number of electron     896.0000507 magnetization 
 augmentation part      199.5966609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.2601  1.9767  1.6932  1.6932  1.4955  1.3181  1.3181  1.2316  1.2316  0.9448
  0.9448  0.8079  0.8079  0.7016  0.7016  0.6016  0.6016  0.1923  0.6295  0.6295
  0.3800  0.3800  0.2846  0.2846  0.3819  0.3819  0.3369  0.3369  0.4593  0.4593
  0.4749  0.4522  0.4522  0.4098  0.4098  0.3790

  free energy =  -0.143850542588E+04  energy without entropy=  -0.143850699379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4583(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0600
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.5369: real time    3.5372
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6734: real time    3.6934

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.4340229E-03  (-0.6392111E-03)
 number of electron     896.0000507 magnetization 
 augmentation part      199.5983730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.2946  1.9770  1.6994  1.6994  1.5620  1.3630  1.3630  1.2024  1.2024  0.9955
  0.9955  0.7591  0.7591  0.7934  0.7934  0.6076  0.6076  0.6205  0.6205  0.1970
  0.4000  0.4000  0.3051  0.3051  0.2870  0.2870  0.4088  0.4088  0.4715  0.4715
  0.4667  0.4486  0.4486  0.4187  0.3780  0.3780  0.3688

  free energy =  -0.143850585990E+04  energy without entropy=  -0.143850733943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4583(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.0830
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3594: real time    2.3614
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4451: real time    2.4710

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.4009024E-05  (-0.7965695E-04)
 number of electron     896.0000507 magnetization 
 augmentation part      199.5983730 magnetization 

  free energy =  -0.143850585589E+04  energy without entropy=  -0.143850735989E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5613: real time    0.5616
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0022
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17212.37218-17096.93718-17178.68050   -89.76725  -400.99016  -206.00917
  Hartree  2533.16970  2652.93717  2547.54787   -68.22527  -367.86087  -161.03485
  E(xc)   -3992.26004 -3988.56351 -3989.27703     0.51077     0.85924     0.36510
  Local    2384.35803  2137.32609  2327.72104   156.15616   778.99319   364.03205
  n-local -2666.23882 -2666.23882 -2666.23882     0.00000     0.00000     0.00000
  augment  1410.37650  1410.37650  1410.37650     0.00000     0.00000     0.00000
  Kinetic 10490.87106 10501.43486 10489.60107     3.84582    -4.00797     6.93014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.72723   -25.29637   -34.58135     2.52024     6.99343     4.28327
  in kB     -19.69627   -17.96949   -24.56515     1.79027     4.96784     3.04266
  external pressure =      -20.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -1.96 kB
  Total+kin.    -3.343       4.796      -7.340       1.133       3.853       3.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.50585589 eV

  energy  without entropy=    -1438.50735989  energy(sigma->0) =    -1438.50635722
 
 d Force = 0.4471455E+00[ 0.312E+00, 0.583E+00]  d Energy = 0.4466906E+00 0.455E-03
 d Force = 0.2486643E+02[ 0.224E+02, 0.273E+02]  d Ewald  = 0.2486686E+02-0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1600


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9944
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.505856  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.107168 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5294: real time    0.7687
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4654.97       4573.55

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.7762: real time   16.2559


--------------------------------------- Iteration   4584(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0583
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7925: real time    3.7932
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9192: real time    3.9415

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.4166486E+00  (-0.7115120E-02)
 number of electron     896.0000696 magnetization 
 augmentation part      199.5872636 magnetization 

  free energy =  -0.143892250848E+04  energy without entropy=  -0.143891681645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4584(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0857
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6635: real time    3.6644
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8082: real time    3.8459

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9089052E-02  (-0.9910977E-02)
 number of electron     896.0000696 magnetization 
 augmentation part      199.5833622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.3650  1.9707  1.8027  1.8027  1.5561  1.3152  1.3152  1.2280  1.2280  1.0732
  1.0732  0.8633  0.8633  0.8171  0.8171  0.6415  0.6415  0.6847  0.5829  0.5829
  0.5654  0.2056  0.4822  0.4822  0.3431  0.3431  0.3935  0.3935  0.2638  0.2995
  0.2995  0.4706  0.4706  0.3524  0.3524  0.4332  0.4332  0.3633  0.4059

  free energy =  -0.143893159753E+04  energy without entropy=  -0.143892642561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4584(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0672
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5378: real time    3.5381
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6764: real time    3.6998

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3766256E-03  (-0.6140435E-03)
 number of electron     896.0000696 magnetization 
 augmentation part      199.5849285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1303  2.1303  1.8281  1.8281  1.5754  1.1636  1.1636  1.0667  1.0667  1.0719
  0.8888  0.8888  0.7292  0.7292  0.5787  0.5787  0.6529  0.3694  0.3694  0.5044
  0.5044  0.5309  0.4689  0.4689  0.2802  0.2802  0.4584  0.4584  0.2994  0.3839
  0.3839  0.3349  0.3349  0.3511  0.3511

  free energy =  -0.143893197415E+04  energy without entropy=  -0.143892637622E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4584(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0611
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2845: real time    2.2848
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.3538: real time    2.3742

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2784580E-04  (-0.6975964E-04)
 number of electron     896.0000696 magnetization 
 augmentation part      199.5849285 magnetization 

  free energy =  -0.143893200200E+04  energy without entropy=  -0.143892639751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5537: real time    0.5539
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.52920-17107.95538-17194.69740   -91.94571  -402.44828  -212.44693
  Hartree  2537.28823  2641.72440  2530.56012   -69.79352  -371.58368  -167.91982
  E(xc)   -3991.85910 -3988.36737 -3989.09518     0.53451     0.66629     0.29916
  Local    2375.91424  2158.15831  2359.24945   159.77252   785.13442   377.55508
  n-local -2664.78280 -2664.78280 -2664.78280     0.00000     0.00000     0.00000
  augment  1410.60411  1410.60411  1410.60411     0.00000     0.00000     0.00000
  Kinetic 10488.82828 10500.10981 10487.73592     3.86046    -3.80662     7.11394
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.16772   -26.14039   -36.05726     2.42826     7.96212     4.60143
  in kB     -20.71953   -18.56904   -25.61357     1.72493     5.65596     3.26866
  external pressure =      -21.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =     -2.86 kB
  Total+kin.    -4.325       3.953      -8.199       1.110       4.418       3.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.93200200 eV

  energy  without entropy=    -1438.92639751  energy(sigma->0) =    -1438.93013384
 
 d Force = 0.4267596E+00[ 0.291E+00, 0.563E+00]  d Energy = 0.4261461E+00 0.614E-03
 d Force = 0.2419180E+02[ 0.217E+02, 0.267E+02]  d Ewald  = 0.2419222E+02-0.421E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1212


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.932002  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.533315 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5188: real time    0.5917
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4654.69       4570.03

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.7292: real time   16.0360


--------------------------------------- Iteration   4585(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1716
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7767: real time    3.7770
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9055: real time    4.0393

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3908047E+00  (-0.7260286E-02)
 number of electron     896.0000772 magnetization 
 augmentation part      199.5770707 magnetization 

  free energy =  -0.143932277890E+04  energy without entropy=  -0.143930879158E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4585(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0798
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6360: real time    3.6364
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7741: real time    3.8110

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9395277E-02  (-0.1017241E-01)
 number of electron     896.0000772 magnetization 
 augmentation part      199.5727774 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.2940  2.1491  1.9962  1.6121  1.6121  1.2143  1.2143  1.1039  1.1039  1.1291
  0.9214  0.9214  0.8109  0.8109  0.6820  0.6820  0.5624  0.5624  0.5255  0.5255
  0.3794  0.3794  0.5443  0.4969  0.4604  0.4604  0.4271  0.4271  0.4504  0.2888
  0.2888  0.3194  0.3194  0.3252  0.3252  0.3613  0.3613

  free energy =  -0.143933217417E+04  energy without entropy=  -0.143931800431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4585(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0668
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.4787: real time    3.4789
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6068: real time    3.6412

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4274171E-03  (-0.5887197E-03)
 number of electron     896.0000772 magnetization 
 augmentation part      199.5730361 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.2589  2.2589  1.9369  1.6086  1.6086  1.2372  1.2251  1.2251  1.1493  1.1493
  0.8265  0.8265  0.9261  0.9261  0.7094  0.7094  0.6564  0.5718  0.5718  0.3593
  0.3593  0.5035  0.5035  0.5044  0.5044  0.4411  0.4411  0.4239  0.4239  0.2930
  0.2930  0.3180  0.3180  0.3296  0.3296  0.3584  0.3584  0.4455

  free energy =  -0.143933260159E+04  energy without entropy=  -0.143931876390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4585(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0626
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3452: real time    2.3455
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4164: real time    2.4351

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3394835E-04  (-0.7248741E-04)
 number of electron     896.0000772 magnetization 
 augmentation part      199.5730361 magnetization 

  free energy =  -0.143933263554E+04  energy without entropy=  -0.143931860087E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5551: real time    0.5555
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.45040-17118.89639-17210.20069   -94.12427  -403.54101  -218.76071
  Hartree  2541.28069  2630.61080  2514.51394   -71.59606  -374.87941  -174.83001
  E(xc)   -3991.47726 -3988.18275 -3988.92192     0.56973     0.49569     0.23920
  Local    2367.45382  2178.94519  2389.44769   163.74369   790.42279   391.03603
  n-local -2663.37998 -2663.37998 -2663.37998     0.00000     0.00000     0.00000
  augment  1410.83646  1410.83646  1410.83646     0.00000     0.00000     0.00000
  Kinetic 10486.89936 10498.88042 10485.85881     3.80973    -3.70765     7.18160
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.46879   -26.81773   -37.47718     2.40283     8.79041     4.86611
  in kB     -21.64376   -19.05020   -26.62222     1.70687     6.24434     3.45668
  external pressure =      -22.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -3.67 kB
  Total+kin.    -5.212       3.225      -9.015       1.148       4.917       3.610


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.33263554 eV

  energy  without entropy=    -1439.31860087  energy(sigma->0) =    -1439.32795732
 
 d Force = 0.4009114E+00[ 0.264E+00, 0.538E+00]  d Energy = 0.4006335E+00 0.278E-03
 d Force = 0.2336500E+02[ 0.209E+02, 0.258E+02]  d Ewald  = 0.2336540E+02-0.401E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1202


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9949
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.332636  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.933948 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5261: real time    0.6002
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4659.61       4567.64

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6323: real time   16.0377


--------------------------------------- Iteration   4586(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0680
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.8226: real time    3.8229
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9521: real time    3.9823

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3603947E+00  (-0.7538205E-02)
 number of electron     896.0000718 magnetization 
 augmentation part      199.5655448 magnetization 

  free energy =  -0.143969299630E+04  energy without entropy=  -0.143967006779E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4586(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0545: real time    0.0955
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6562: real time    3.6567
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8043: real time    3.8490

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9978695E-02  (-0.1060189E-01)
 number of electron     896.0000718 magnetization 
 augmentation part      199.5589441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.2939  2.2939  1.9107  1.9107  1.2395  1.2395  1.2447  1.1258  1.1258  0.8696
  0.8696  0.8288  0.8288  0.8670  0.6854  0.6139  0.6139  0.5842  0.5842  0.3930
  0.3930  0.5149  0.4604  0.4604  0.2686  0.2686  0.4026  0.4026  0.3355  0.3355
  0.3181  0.3181  0.4333  0.3910  0.3769

  free energy =  -0.143970297499E+04  energy without entropy=  -0.143968033603E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4586(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0798
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6368: real time    3.6371
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0598
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7755: real time    3.8091

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.4563175E-03  (-0.6580277E-03)
 number of electron     896.0000718 magnetization 
 augmentation part      199.5600710 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2872  2.2872  1.9122  1.9122  1.2856  1.2533  1.2533  1.1423  1.1423  0.8644
  0.8644  0.9683  0.8765  0.8765  0.7642  0.6720  0.5893  0.5893  0.4991  0.4991
  0.3774  0.3774  0.4908  0.4908  0.5015  0.4031  0.4031  0.2704  0.2704  0.3401
  0.3401  0.3122  0.3122  0.4087  0.4087  0.3731

  free energy =  -0.143970343131E+04  energy without entropy=  -0.143968072477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4586(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1051
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2799: real time    2.2806
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3424: real time    2.4129

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2715712E-04  (-0.8486409E-04)
 number of electron     896.0000718 magnetization 
 augmentation part      199.5600710 magnetization 

  free energy =  -0.143970345847E+04  energy without entropy=  -0.143968081755E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17203.12932-17129.70657-17225.11108   -96.29296  -404.27126  -224.86710
  Hartree  2545.63449  2619.48175  2499.09564   -73.32652  -377.86601  -181.56840
  E(xc)   -3991.13228 -3988.02150 -3988.77393     0.61963     0.35335     0.18153
  Local    2358.37726  2199.66272  2418.49451   167.69278   795.01671   404.12831
  n-local -2661.98879 -2661.98879 -2661.98879     0.00000     0.00000     0.00000
  augment  1411.03484  1411.03484  1411.03484     0.00000     0.00000     0.00000
  Kinetic 10485.09305 10497.70075 10483.98590     3.70636    -3.73149     7.15480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.74223   -27.46828   -38.89438     2.39930     9.50129     5.02915
  in kB     -22.54835   -19.51232   -27.62894     1.70436     6.74932     3.57250
  external pressure =      -23.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -4.47 kB
  Total+kin.    -6.086       2.516      -9.827       1.215       5.366       3.659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.70345847 eV

  energy  without entropy=    -1439.68081755  energy(sigma->0) =    -1439.69591149
 
 d Force = 0.3710487E+00[ 0.235E+00, 0.507E+00]  d Energy = 0.3708229E+00 0.226E-03
 d Force = 0.2239931E+02[ 0.199E+02, 0.249E+02]  d Ewald  = 0.2239966E+02-0.352E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9953
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0384

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.703458  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.304771 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5352: real time    0.6141
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36845.72 KBytes
  max/ min on nodes  :       4656.52       4565.11

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.8446: real time   16.3340


--------------------------------------- Iteration   4587(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0670
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7956: real time    3.7959
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9244: real time    3.9522

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3270208E+00  (-0.7694891E-02)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5525871 magnetization 

  free energy =  -0.144003045206E+04  energy without entropy=  -0.144000042499E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4587(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0741
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6463: real time    3.6466
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7764: real time    3.8153

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1016032E-01  (-0.1073029E-01)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5473147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.2711  2.2711  2.0593  1.8764  1.3860  1.2607  1.2607  1.1989  1.1989  0.8784
  0.8784  1.0351  0.8829  0.8829  0.7863  0.5760  0.5760  0.6785  0.5801  0.5801
  0.5978  0.3996  0.3996  0.2399  0.2980  0.2980  0.2804  0.3879  0.3879  0.4237
  0.4237  0.4898  0.4601  0.3255  0.3752  0.3752  0.4129  0.3713

  free energy =  -0.144004061238E+04  energy without entropy=  -0.144001066908E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4587(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0800
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4735: real time    3.4738
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6171: real time    3.6489

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4951623E-03  (-0.6032601E-03)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5479016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7894
  2.2880  2.2880  2.0371  1.8649  1.3789  1.2574  1.2574  1.1745  1.1745  1.1389
  0.8986  0.8986  0.8743  0.8743  0.8463  0.6514  0.6514  0.6706  0.4430  0.4430
  0.5693  0.5693  0.5804  0.4189  0.4189  0.2390  0.4819  0.4819  0.3008  0.3008
  0.2863  0.3760  0.3760  0.3952  0.3952  0.3164  0.3988  0.3988  0.3703

  free energy =  -0.144004110754E+04  energy without entropy=  -0.144001106200E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4587(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0677
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2917: real time    2.2920
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3562: real time    2.3875

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5730266E-04  (-0.6677058E-04)
 number of electron     896.0000597 magnetization 
 augmentation part      199.5479016 magnetization 

  free energy =  -0.144004116484E+04  energy without entropy=  -0.144001111999E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5658: real time    0.5660
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17199.55945-17140.34356-17239.35390   -98.44325  -404.64647  -230.69033
  Hartree  2550.11357  2608.60707  2484.36101   -75.03115  -380.43662  -188.45684
  E(xc)   -3990.82430 -3987.88881 -3988.66166     0.67992     0.24162     0.13364
  Local    2348.95374  2220.02593  2446.30241   171.64636   798.76100   417.14216
  n-local -2660.63994 -2660.63994 -2660.63994     0.00000     0.00000     0.00000
  augment  1411.19502  1411.19502  1411.19502     0.00000     0.00000     0.00000
  Kinetic 10483.38846 10496.56285 10482.18500     3.55766    -3.86668     7.01797
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.00436   -28.11291   -40.24354     2.40955    10.05286     5.14660
  in kB     -23.44492   -19.97024   -28.58733     1.71164     7.14113     3.65593
  external pressure =      -24.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.24 kB
  Total+kin.    -6.959       1.818     -10.592       1.303       5.737       3.660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.04116484 eV

  energy  without entropy=    -1440.01111999  energy(sigma->0) =    -1440.03114989
 
 d Force = 0.3380450E+00[ 0.202E+00, 0.475E+00]  d Energy = 0.3377064E+00 0.339E-03
 d Force = 0.2130963E+02[ 0.188E+02, 0.238E+02]  d Ewald  = 0.2130994E+02-0.310E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.041165  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.642477 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5406: real time    0.6362
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4655.67       4569.61

    ORTHCH:  cpu time    0.2594: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.6552: real time   15.9728


--------------------------------------- Iteration   4588(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0677
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8137: real time    3.8140
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9445: real time    3.9724

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2907299E+00  (-0.8359838E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.5400425 magnetization 

  free energy =  -0.144033183744E+04  energy without entropy=  -0.144029661518E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4588(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0858
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6622: real time    3.6627
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8038: real time    3.8423

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1051753E-01  (-0.1111614E-01)
 number of electron     896.0000441 magnetization 
 augmentation part      199.5369370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.3789  2.1506  1.9615  1.6553  1.4323  1.4323  1.0890  1.0890  1.1828  0.7422
  0.7422  0.9072  0.9072  0.8077  0.7356  0.7356  0.5698  0.5698  0.6399  0.5570
  0.5570  0.4295  0.4295  0.2214  0.4917  0.4262  0.4262  0.2798  0.2798  0.3708
  0.3708  0.3371  0.3371  0.4040  0.3864  0.3408

  free energy =  -0.144034235498E+04  energy without entropy=  -0.144030697997E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4588(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0698
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4795: real time    3.4798
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6193: real time    3.6444

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4736299E-03  (-0.6295779E-03)
 number of electron     896.0000441 magnetization 
 augmentation part      199.5379978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.3988  2.1471  1.9243  1.6650  1.4298  1.4298  1.2342  1.1026  1.1026  0.7722
  0.7722  0.9252  0.9252  0.8054  0.7363  0.7363  0.6051  0.6051  0.6719  0.5169
  0.5169  0.4780  0.4780  0.4204  0.4204  0.2202  0.4961  0.2699  0.2699  0.3747
  0.3747  0.3398  0.3398  0.3382  0.3999  0.3999  0.3812

  free energy =  -0.144034282861E+04  energy without entropy=  -0.144030767790E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4588(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0664
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3178: real time    2.3180
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3811: real time    2.4121

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3765983E-04  (-0.7090768E-04)
 number of electron     896.0000441 magnetization 
 augmentation part      199.5379978 magnetization 

  free energy =  -0.144034286627E+04  energy without entropy=  -0.144030768038E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5580: real time    0.5583
    STRESS:  cpu time    0.2025: real time    0.2025
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17195.73546-17150.77603-17252.85911  -100.56968  -404.67711  -236.16280
  Hartree  2554.10454  2598.22178  2470.43379   -76.78410  -382.34739  -195.05988
  E(xc)   -3990.54223 -3987.76388 -3988.56523     0.74961     0.16917     0.09652
  Local    2339.84045  2239.79436  2472.69223   175.67804   801.43608   429.54463
  n-local -2659.35949 -2659.35949 -2659.35949     0.00000     0.00000     0.00000
  augment  1411.36207  1411.36207  1411.36207     0.00000     0.00000     0.00000
  Kinetic 10481.88768 10495.49515 10480.55980     3.39029    -4.12531     6.79014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.07393   -28.65752   -41.36742     2.46416    10.45544     5.20862
  in kB     -24.20470   -20.35710   -29.38569     1.75044     7.42711     3.69998
  external pressure =      -24.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -5.90 kB
  Total+kin.    -7.704       1.200     -11.199       1.435       6.037       3.612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.34286627 eV

  energy  without entropy=    -1440.30768038  energy(sigma->0) =    -1440.33113764
 
 d Force = 0.3020747E+00[ 0.166E+00, 0.439E+00]  d Energy = 0.3017014E+00 0.373E-03
 d Force = 0.2011354E+02[ 0.176E+02, 0.226E+02]  d Ewald  = 0.2011380E+02-0.260E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1132


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.342866  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.944179 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5315: real time    0.6485
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4655.11       4568.20

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.7021: real time   16.0476


--------------------------------------- Iteration   4589(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0771
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8237: real time    3.8243
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9532: real time    3.9909

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.2527309E+00  (-0.8535343E-02)
 number of electron     896.0000305 magnetization 
 augmentation part      199.5350037 magnetization 

  free energy =  -0.144059555948E+04  energy without entropy=  -0.144055737824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4589(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0892
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6217: real time    3.6221
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7643: real time    3.8078

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1020721E-01  (-0.1080712E-01)
 number of electron     896.0000305 magnetization 
 augmentation part      199.5283791 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.3968  2.1898  1.9474  1.6185  1.5590  1.5590  1.1223  1.1223  1.2229  0.8754
  0.8754  0.9665  0.9665  0.6676  0.6676  0.7318  0.7318  0.8115  0.7371  0.5651
  0.5651  0.4253  0.4253  0.2228  0.5185  0.4587  0.4587  0.4245  0.4245  0.4381
  0.4381  0.4273  0.2723  0.3249  0.3249  0.3022  0.3325  0.3325  0.3290

  free energy =  -0.144060576670E+04  energy without entropy=  -0.144056767129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4589(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0774
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.5019: real time    3.5022
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0649
    --------------------------------------------
      LOOP:  cpu time    3.6448: real time    3.7299

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4887123E-03  (-0.6018490E-03)
 number of electron     896.0000305 magnetization 
 augmentation part      199.5303708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.3903  2.1232  1.8087  1.8087  1.7726  1.2963  1.2963  1.0187  1.0187  0.8728
  0.8728  0.7506  0.7506  0.7691  0.7691  0.6740  0.6740  0.4932  0.4932  0.1980
  0.4863  0.4863  0.4142  0.4142  0.2538  0.5022  0.3003  0.3003  0.3417  0.3417
  0.3837  0.3837  0.3808  0.4121  0.4121

  free energy =  -0.144060625541E+04  energy without entropy=  -0.144056817833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4589(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0711
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3185: real time    2.3187
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3814: real time    2.4171

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3929450E-04  (-0.7319145E-04)
 number of electron     896.0000305 magnetization 
 augmentation part      199.5303708 magnetization 

  free energy =  -0.144060629470E+04  energy without entropy=  -0.144056824457E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.2032: real time    0.2032
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17191.65394-17160.98554-17265.56152  -102.67054  -404.37350  -241.22435
  Hartree  2558.11523  2587.79291  2457.66901   -78.63192  -383.58408  -201.42491
  E(xc)   -3990.28270 -3987.64595 -3988.49207     0.82770     0.13501     0.07239
  Local    2330.51199  2259.54266  2497.25689   179.85246   802.98902   441.34902
  n-local -2658.18102 -2658.18102 -2658.18102     0.00000     0.00000     0.00000
  augment  1411.53392  1411.53392  1411.53392     0.00000     0.00000     0.00000
  Kinetic 10480.54926 10494.48436 10479.15529     3.21493    -4.46339     6.45864
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.03874   -29.09014   -42.25097     2.59262    10.70306     5.23079
  in kB     -24.89006   -20.66442   -30.01333     1.84169     7.60301     3.71574
  external pressure =      -25.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -6.45 kB
  Total+kin.    -8.384       0.675     -11.641       1.629       6.260       3.529


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.60629470 eV

  energy  without entropy=    -1440.56824457  energy(sigma->0) =    -1440.59361132
 
 d Force = 0.2636229E+00[ 0.127E+00, 0.400E+00]  d Energy = 0.2634284E+00 0.194E-03
 d Force = 0.1882987E+02[ 0.164E+02, 0.213E+02]  d Ewald  = 0.1883010E+02-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1016


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.606295  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.207607 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5306: real time    0.6067
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4655.95       4571.86

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.7004: real time   16.0487


--------------------------------------- Iteration   4590(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.1811
    SETDIJ:  cpu time    0.0254: real time    0.0775
     EDDAV:  cpu time    3.8521: real time    3.8589
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9793: real time    4.1813

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.2122942E+00  (-0.7986824E-02)
 number of electron     896.0000251 magnetization 
 augmentation part      199.5271916 magnetization 

  free energy =  -0.144081854962E+04  energy without entropy=  -0.144077887410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4590(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0702
    SETDIJ:  cpu time    0.0243: real time    0.0381
     EDDAV:  cpu time    3.6191: real time    3.6555
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7601: real time    3.8341

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1011025E-01  (-0.1078182E-01)
 number of electron     896.0000250 magnetization 
 augmentation part      199.5222561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.3906  2.0090  1.8818  1.8818  1.8432  1.5828  1.1348  1.0182  1.0182  1.0084
  1.0084  0.7773  0.7773  0.8161  0.8161  0.6253  0.6253  0.6162  0.6162  0.6023
  0.4803  0.4803  0.2063  0.4123  0.4123  0.2446  0.4009  0.4009  0.3013  0.3013
  0.4652  0.3324  0.3324  0.4227  0.4227  0.3839  0.4162

  free energy =  -0.144082865987E+04  energy without entropy=  -0.144078892890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4590(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0885
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4809: real time    3.4812
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6103: real time    3.6644

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.5014537E-03  (-0.6278688E-03)
 number of electron     896.0000250 magnetization 
 augmentation part      199.5229812 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.3474  2.0991  1.9200  1.9200  1.8440  1.5225  1.0690  1.0690  1.1382  1.0188
  1.0188  0.8765  0.7914  0.7914  0.6687  0.6687  0.7180  0.5363  0.5363  0.5962
  0.5962  0.6084  0.4070  0.4070  0.2017  0.2406  0.4026  0.4026  0.4307  0.4307
  0.4310  0.4310  0.3058  0.3058  0.3213  0.3765  0.3590  0.3513

  free energy =  -0.144082916133E+04  energy without entropy=  -0.144078943606E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4590(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0907
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2650: real time    2.2652
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3518: real time    2.3839

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4590988E-04  (-0.7432249E-04)
 number of electron     896.0000250 magnetization 
 augmentation part      199.5229812 magnetization 

  free energy =  -0.144082920724E+04  energy without entropy=  -0.144078946100E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0421
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17187.31452-17170.96600-17277.39762  -104.74776  -403.74433  -245.82432
  Hartree  2562.10049  2578.13638  2445.98506   -80.44650  -384.28467  -207.44227
  E(xc)   -3990.05769 -3987.54762 -3988.45036     0.91325     0.14200     0.06095
  Local    2321.11914  2278.48504  2520.07708   183.98529   803.57537   452.35398
  n-local -2657.10475 -2657.10475 -2657.10475     0.00000     0.00000     0.00000
  augment  1411.68460  1411.68460  1411.68460     0.00000     0.00000     0.00000
  Kinetic 10479.34875 10493.48852 10477.94719     3.04110    -4.83460     6.04622
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.85547   -29.45531   -42.89029     2.74538    10.85377     5.19456
  in kB     -25.47023   -20.92382   -30.46747     1.95020     7.71007     3.69000
  external pressure =      -25.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -6.89 kB
  Total+kin.    -8.967       0.211     -11.916       1.848       6.447       3.399


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.82920724 eV

  energy  without entropy=    -1440.78946100  energy(sigma->0) =    -1440.81595849
 
 d Force = 0.2229397E+00[ 0.858E-01, 0.360E+00]  d Energy = 0.2229125E+00 0.272E-04
 d Force = 0.1747719E+02[ 0.150E+02, 0.199E+02]  d Ewald  = 0.1747737E+02-0.178E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.829207  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.430520 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5396: real time    0.6661
    FEWALD:  cpu time    0.0086: real time    0.0103

 real space projection operators:
  total allocation   :      36865.41 KBytes
  max/ min on nodes  :       4656.66       4572.56

    ORTHCH:  cpu time    0.2565: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6627: real time   16.3400


--------------------------------------- Iteration   4591(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.8208: real time    3.8211
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0620
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9522: real time    3.9813

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1703125E+00  (-0.7352183E-02)
 number of electron     896.0000232 magnetization 
 augmentation part      199.5194213 magnetization 

  free energy =  -0.144099947384E+04  energy without entropy=  -0.144095816377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4591(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0704
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6336: real time    3.6339
       DOS:  cpu time    0.0021: real time    0.0045
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8008

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1045674E-01  (-0.1113430E-01)
 number of electron     896.0000232 magnetization 
 augmentation part      199.5167667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2729  2.2152  1.9184  1.9184  1.4547  1.4547  1.1545  1.1545  1.0139  1.0139
  0.9098  0.9098  0.7802  0.7802  0.7198  0.6426  0.5870  0.5870  0.5257  0.5257
  0.4282  0.4282  0.2171  0.2171  0.4012  0.4012  0.4649  0.2884  0.4243  0.3504
  0.3504  0.3387  0.3387  0.3839  0.3839

  free energy =  -0.144100993058E+04  energy without entropy=  -0.144096860733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4591(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0751
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4494: real time    3.4497
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6185

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4565585E-03  (-0.6252988E-03)
 number of electron     896.0000232 magnetization 
 augmentation part      199.5159360 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7953
  2.2836  2.2189  1.9591  1.9591  1.4373  1.4373  1.1589  1.1589  1.0800  1.0800
  0.7855  0.7855  0.8344  0.8344  0.7897  0.7428  0.6601  0.6601  0.4888  0.4888
  0.4282  0.4282  0.2182  0.2182  0.3155  0.3155  0.4696  0.4350  0.4350  0.2835
  0.4177  0.4177  0.3297  0.3470  0.3470  0.3805

  free energy =  -0.144101038714E+04  energy without entropy=  -0.144096920889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4591(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0798
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3479: real time    2.3482
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4120: real time    2.4554

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4603532E-04  (-0.7098212E-04)
 number of electron     896.0000232 magnetization 
 augmentation part      199.5159360 magnetization 

  free energy =  -0.144101043317E+04  energy without entropy=  -0.144096920986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5668: real time    0.5675
    STRESS:  cpu time    0.1984: real time    0.1985
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17182.71991-17180.72524-17288.30817  -106.80932  -402.79561  -249.92272
  Hartree  2566.08973  2568.71010  2435.37568   -82.21151  -384.57707  -213.13331
  E(xc)   -3989.87425 -3987.47306 -3988.45110     0.99766     0.19184     0.06738
  Local    2311.53956  2297.08836  2540.98793   188.01259   803.31939   462.55041
  n-local -2656.14100 -2656.14100 -2656.14100     0.00000     0.00000     0.00000
  augment  1411.79161  1411.79161  1411.79161     0.00000     0.00000     0.00000
  Kinetic 10478.30280 10492.52410 10476.96458     2.89490    -5.20367     5.55666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.64293   -29.85660   -43.41195     2.88433    10.93487     5.11842
  in kB     -26.02960   -21.20888   -30.83803     2.04891     7.76767     3.63591
  external pressure =      -26.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.31 kB
  Total+kin.    -9.539      -0.261     -12.118       2.065       6.617       3.240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.01043317 eV

  energy  without entropy=    -1440.96920986  energy(sigma->0) =    -1440.99669207
 
 d Force = 0.1810505E+00[ 0.442E-01, 0.318E+00]  d Energy = 0.1812259E+00-0.175E-03
 d Force = 0.1607504E+02[ 0.136E+02, 0.185E+02]  d Ewald  = 0.1607520E+02-0.155E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.010433  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.611746 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5392: real time    0.6115
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36870.19 KBytes
  max/ min on nodes  :       4656.80       4572.98

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.6900: real time   16.0119


--------------------------------------- Iteration   4592(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8083: real time    3.8087
       DOS:  cpu time    0.0020: real time    0.0044
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9382: real time    3.9719

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1298395E+00  (-0.5064018E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.5126714 magnetization 

  free energy =  -0.144114022664E+04  energy without entropy=  -0.144109672594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4592(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.1008
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6710: real time    3.6723
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8665

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8866967E-02  (-0.9446185E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.5105402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.3072  2.2752  1.9826  1.9826  1.4128  1.4128  1.3065  1.3065  1.0774  1.0774
  0.8988  0.8988  0.9789  0.7277  0.7277  0.7365  0.6476  0.6476  0.6503  0.4843
  0.4843  0.4695  0.4695  0.2104  0.3786  0.3786  0.2375  0.4641  0.4641  0.2894
  0.3207  0.3335  0.3335  0.3747  0.3747  0.4124  0.4124  0.4255

  free energy =  -0.144114909361E+04  energy without entropy=  -0.144110553764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4592(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4016: real time    3.4019
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5385: real time    3.5618

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3972149E-03  (-0.5012619E-03)
 number of electron     896.0000172 magnetization 
 augmentation part      199.5092053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.3097  2.2702  1.9722  1.9722  1.4662  1.3978  1.3240  1.3240  1.1021  1.1021
  0.9460  0.9460  0.9349  0.7491  0.7491  0.7594  0.5394  0.5394  0.6602  0.6289
  0.6289  0.4471  0.4471  0.3729  0.3729  0.2253  0.2378  0.4928  0.4373  0.4373
  0.2821  0.3209  0.3209  0.3216  0.3867  0.3867  0.4405  0.4083  0.4083

  free energy =  -0.144114949083E+04  energy without entropy=  -0.144110593396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4592(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0947
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2488: real time    2.2490
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3123: real time    2.3715

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3714504E-04  (-0.5485813E-04)
 number of electron     896.0000172 magnetization 
 augmentation part      199.5092053 magnetization 

  free energy =  -0.144114952797E+04  energy without entropy=  -0.144110590802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.87514-17190.28230-17298.23702  -108.86811  -401.53210  -253.48968
  Hartree  2569.68275  2559.73296  2425.68046   -84.05247  -384.07682  -218.44163
  E(xc)   -3989.72936 -3987.41642 -3988.48549     1.08735     0.28269     0.08697
  Local    2302.15769  2315.13288  2560.10320   192.12901   801.79752   471.83957
  n-local -2655.29653 -2655.29653 -2655.29653     0.00000     0.00000     0.00000
  augment  1411.86406  1411.86406  1411.86406     0.00000     0.00000     0.00000
  Kinetic 10477.46231 10491.63626 10476.24232     2.73909    -5.53321     5.02533
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.36570   -30.26057   -43.76048     3.03487    10.93807     5.02055
  in kB     -26.54303   -21.49584   -31.08562     2.15585     7.76995     3.56639
  external pressure =      -26.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.67 kB
  Total+kin.   -10.072      -0.717     -12.206       2.295       6.761       3.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.14952797 eV

  energy  without entropy=    -1441.10590802  energy(sigma->0) =    -1441.13498799
 
 d Force = 0.1391866E+00[ 0.264E-02, 0.276E+00]  d Energy = 0.1390948E+00 0.918E-04
 d Force = 0.1464096E+02[ 0.122E+02, 0.171E+02]  d Ewald  = 0.1464109E+02-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1262


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.149528  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.750841 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5367: real time    0.6350
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4655.81       4572.84

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5591: real time   15.9655


--------------------------------------- Iteration   4593(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0644
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7799: real time    3.7802
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9099: real time    3.9354

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8916033E-01  (-0.4757308E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5085812 magnetization 

  free energy =  -0.144123865116E+04  energy without entropy=  -0.144119159352E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4593(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0686
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7020: real time    3.7023
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0579: real time    0.0603
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8386: real time    3.8666

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8264429E-02  (-0.8827560E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5053720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2944  2.2167  1.9784  1.9784  1.4193  1.4193  1.3360  1.3360  0.9729  0.9729
  0.9132  0.9132  0.7595  0.7595  0.7103  0.7103  0.6733  0.4315  0.4315  0.4703
  0.4703  0.5165  0.5165  0.2483  0.2534  0.3354  0.3354  0.3839  0.3839  0.3026
  0.4421  0.3478  0.3478  0.3641  0.3641  0.4044

  free energy =  -0.144124691559E+04  energy without entropy=  -0.144119996955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4593(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1370
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3781: real time    3.3784
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5091: real time    3.6108

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3675372E-03  (-0.4718842E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5057300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7943
  2.2970  2.2164  1.9852  1.9852  1.4147  1.4147  1.3635  1.3635  1.0310  1.0310
  0.9183  0.9183  0.7417  0.7417  0.7417  0.7417  0.6549  0.5831  0.5831  0.4329
  0.4329  0.4236  0.4236  0.3271  0.3271  0.2456  0.2504  0.3522  0.3522  0.3064
  0.4622  0.3953  0.3953  0.4184  0.4184  0.3497  0.3497

  free energy =  -0.144124728313E+04  energy without entropy=  -0.144120031369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4593(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0959
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1854: real time    2.1856
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2603: real time    2.3096

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3370077E-04  (-0.4931980E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.5057300 magnetization 

  free energy =  -0.144124731683E+04  energy without entropy=  -0.144120035653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0569
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.78568-17199.66682-17307.13363  -110.94562  -399.95650  -256.50826
  Hartree  2573.19456  2551.29403  2417.22360   -85.94771  -383.10061  -223.09218
  E(xc)   -3989.61899 -3987.37447 -3988.54259     1.17881     0.41304     0.11834
  Local    2292.77196  2332.66025  2577.17902   196.32287   799.34896   479.88344
  n-local -2654.62922 -2654.62922 -2654.62922     0.00000     0.00000     0.00000
  augment  1411.91980  1411.91980  1411.91980     0.00000     0.00000     0.00000
  Kinetic 10476.85915 10490.83933 10475.74805     2.58005    -5.81066     4.48100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.91990   -30.58857   -43.86644     3.18839    10.89423     4.88234
  in kB     -26.93671   -21.72884   -31.16089     2.26490     7.73880     3.46821
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.91 kB
  Total+kin.   -10.490      -1.102     -12.135       2.530       6.900       2.867


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.24731683 eV

  energy  without entropy=    -1441.20035653  energy(sigma->0) =    -1441.23166340
 
 d Force = 0.9813163E-01[-0.380E-01, 0.234E+00]  d Energy = 0.9778886E-01 0.343E-03
 d Force = 0.1319188E+02[ 0.108E+02, 0.156E+02]  d Ewald  = 0.1319198E+02-0.966E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1153


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.247317  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.848629 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5430: real time    0.5934
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4658.62       4572.56

    ORTHCH:  cpu time    0.2515: real time    0.2515
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4924: real time   15.8311


--------------------------------------- Iteration   4594(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0649
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7787: real time    3.7791
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9121: real time    3.9454

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.4882326E-01  (-0.6270063E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5062518 magnetization 

  free energy =  -0.144129610639E+04  energy without entropy=  -0.144124551919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4594(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0817
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6391: real time    3.6395
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7735: real time    3.8077

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9407174E-02  (-0.9967587E-02)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5024599 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.2615  2.2615  1.9491  1.9491  1.4507  1.4507  1.4172  1.4172  1.0502  1.0502
  0.9845  0.9845  0.7781  0.7781  0.8858  0.8858  0.7120  0.6463  0.6463  0.4542
  0.4542  0.4272  0.4272  0.5213  0.2432  0.2432  0.2484  0.3669  0.3669  0.3357
  0.3357  0.3498  0.3498  0.3442  0.4514  0.4329  0.4184  0.3857  0.3751

  free energy =  -0.144130551356E+04  energy without entropy=  -0.144125486591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4594(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0878
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3516: real time    3.3519
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4852: real time    3.5358

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3950837E-03  (-0.5067262E-03)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5036933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7928
  2.0992  2.0992  1.9646  1.9646  1.6296  1.6296  1.1872  1.0670  1.0670  0.9689
  0.9689  0.8546  0.8546  0.6841  0.6841  0.6990  0.4101  0.4101  0.2755  0.2755
  0.2585  0.3567  0.3567  0.4952  0.4952  0.4543  0.4543  0.3352  0.3352  0.3630
  0.3630  0.3810  0.4137  0.4489  0.4421

  free energy =  -0.144130590864E+04  energy without entropy=  -0.144125531134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4594(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0810
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2933: real time    2.2979
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3573: real time    2.4060

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4136444E-04  (-0.5622056E-04)
 number of electron     895.9999909 magnetization 
 augmentation part      199.5036933 magnetization 

  free energy =  -0.144130595001E+04  energy without entropy=  -0.144125532689E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5547: real time    0.5549
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17167.45849-17208.91828-17314.95288  -113.07127  -398.07182  -258.97227
  Hartree  2576.59593  2543.22280  2410.08302   -87.85937  -381.42237  -227.16212
  E(xc)   -3989.54145 -3987.34623 -3988.61677     1.27018     0.57631     0.15893
  Local    2283.44312  2349.89389  2592.07287   200.57112   795.70753   486.73031
  n-local -2654.12554 -2654.12554 -2654.12554     0.00000     0.00000     0.00000
  augment  1411.97378  1411.97378  1411.97378     0.00000     0.00000     0.00000
  Kinetic 10476.51756 10490.14571 10475.45327     2.39325    -5.99826     3.94374
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.22657   -30.78535   -43.74373     3.30391    10.79139     4.69859
  in kB     -27.15456   -21.86863   -31.07372     2.34696     7.66575     3.33768
  external pressure =      -26.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.01 kB
  Total+kin.   -10.736      -1.376     -11.914       2.740       7.023       2.641


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.30595001 eV

  energy  without entropy=    -1441.25532689  energy(sigma->0) =    -1441.28907563
 
 d Force = 0.5883822E-01[-0.768E-01, 0.194E+00]  d Energy = 0.5863318E-01 0.205E-03
 d Force = 0.1174345E+02[ 0.934E+01, 0.141E+02]  d Ewald  = 0.1174353E+02-0.737E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1355


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.305950  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.907263 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5385: real time    0.6638
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4660.88       4574.81

    ORTHCH:  cpu time    0.2534: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4802: real time   15.8822


--------------------------------------- Iteration   4595(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7273: real time    3.7277
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8579: real time    3.8884

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1348498E-01  (-0.5630471E-02)
 number of electron     895.9999822 magnetization 
 augmentation part      199.5073479 magnetization 

  free energy =  -0.144131939362E+04  energy without entropy=  -0.144126589979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4595(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0780
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6182: real time    3.6186
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7625: real time    3.7931

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8884622E-02  (-0.9485884E-02)
 number of electron     895.9999822 magnetization 
 augmentation part      199.5037569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.0774  2.0623  1.9691  1.9691  1.6808  1.6808  1.1926  1.1926  1.1476  1.0221
  1.0221  0.8572  0.8572  0.8317  0.6883  0.6883  0.5577  0.5577  0.5681  0.4301
  0.4301  0.2904  0.2904  0.2622  0.3510  0.3510  0.4507  0.4507  0.4134  0.4134
  0.3672  0.3672  0.3171  0.3438  0.3438  0.4148  0.4077

  free energy =  -0.144132827824E+04  energy without entropy=  -0.144127504043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4595(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0923
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3924: real time    3.3928
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5270: real time    3.5820

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3759578E-03  (-0.4844886E-03)
 number of electron     895.9999822 magnetization 
 augmentation part      199.5040753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1092  2.0618  2.0050  2.0050  1.6688  1.6688  1.1760  1.1760  1.1160  1.0432
  1.0432  0.8749  0.8749  0.8663  0.7388  0.7388  0.6266  0.6266  0.4576  0.4576
  0.5225  0.5225  0.2896  0.2896  0.4136  0.4136  0.2664  0.3390  0.3390  0.4484
  0.3604  0.3604  0.3346  0.3506  0.3506  0.4009  0.4009  0.4110

  free energy =  -0.144132865420E+04  energy without entropy=  -0.144127517262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4595(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0826
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1809: real time    2.1812
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2467: real time    2.2917

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3494357E-04  (-0.5248455E-04)
 number of electron     895.9999822 magnetization 
 augmentation part      199.5040753 magnetization 

  free energy =  -0.144132868914E+04  energy without entropy=  -0.144127530930E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5668: real time    0.5670
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0630: real time    0.0630
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.90018-17218.08334-17321.65713  -115.28263  -395.88251  -260.88930
  Hartree  2579.78739  2535.69994  2403.93001   -89.88143  -379.18401  -230.85006
  E(xc)   -3989.50990 -3987.34142 -3988.71166     1.36276     0.77332     0.20732
  Local    2274.19087  2366.59780  2605.03324   205.01183   791.05351   492.59736
  n-local -2653.79539 -2653.79539 -2653.79539     0.00000     0.00000     0.00000
  augment  1411.99704  1411.99704  1411.99704     0.00000     0.00000     0.00000
  Kinetic 10476.45339 10489.57621 10475.28151     2.17377    -6.09896     3.43638
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.40825   -30.98064   -43.55385     3.38430    10.66135     4.50170
  in kB     -27.28362   -22.00735   -30.93884     2.40406     7.57337     3.19782
  external pressure =      -26.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.06 kB
  Total+kin.   -10.893      -1.633     -11.659       2.926       7.150       2.411


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.32868914 eV

  energy  without entropy=    -1441.27530930  energy(sigma->0) =    -1441.31089586
 
 d Force = 0.2267912E-01[-0.112E+00, 0.157E+00]  d Energy = 0.2273914E-01-0.600E-04
 d Force = 0.1031115E+02[ 0.793E+01, 0.127E+02]  d Ewald  = 0.1031117E+02-0.218E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1120


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.328689  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.930002 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5364: real time    0.6346
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4657.50       4579.03

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.3744: real time   15.7143


--------------------------------------- Iteration   4596(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0682
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7661: real time    3.7664
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8990: real time    3.9248

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1637634E-01  (-0.4117629E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5060432 magnetization 

  free energy =  -0.144131227787E+04  energy without entropy=  -0.144125866303E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4596(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0710
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6716: real time    3.6719
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8380

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6859039E-02  (-0.7448947E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5045508 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.0100  2.0100  1.9620  1.9620  1.4930  1.4617  1.4617  1.0759  1.0759  0.9314
  0.9314  0.8240  0.8240  0.7063  0.6048  0.6048  0.4775  0.4775  0.5652  0.5652
  0.2786  0.2786  0.4223  0.4223  0.3653  0.3653  0.3249  0.3249  0.4375  0.4061
  0.4061  0.3451  0.3451  0.3799  0.3799

  free energy =  -0.144131913690E+04  energy without entropy=  -0.144126552208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4596(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0795
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3464: real time    3.3467
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0634: real time    0.0636
    MIXING:  cpu time    0.0075: real time    0.0106
    --------------------------------------------
      LOOP:  cpu time    3.4873: real time    3.5281

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3157380E-03  (-0.3932634E-03)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5048266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  1.9864  1.9864  1.9614  1.9614  1.5405  1.5405  1.4935  1.0621  1.0621  0.9403
  0.9403  0.8310  0.8310  0.7337  0.7337  0.4975  0.4975  0.4972  0.4972  0.5491
  0.5095  0.5095  0.4174  0.4174  0.3231  0.3231  0.2875  0.2875  0.3994  0.3994
  0.3369  0.3369  0.3719  0.3719  0.4021  0.4021

  free energy =  -0.144131945264E+04  energy without entropy=  -0.144126576861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4596(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0709
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    2.1376: real time    2.1378
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.2076: real time    2.2384

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1782305E-04  (-0.4550451E-04)
 number of electron     895.9999928 magnetization 
 augmentation part      199.5048266 magnetization 

  free energy =  -0.144131947047E+04  energy without entropy=  -0.144126571134E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5700: real time    0.5702
    STRESS:  cpu time    0.2060: real time    0.2060
    FORCOR:  cpu time    0.0665: real time    0.0666
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.11679-17227.21098-17327.22058  -117.62537  -393.39788  -262.28108
  Hartree  2582.65954  2528.54170  2399.10337   -92.00964  -376.52490  -233.88199
  E(xc)   -3989.52096 -3987.35974 -3988.82563     1.45836     0.99757     0.26013
  Local    2265.12499  2383.02773  2615.66101   209.67152   785.53077   497.18331
  n-local -2653.70942 -2653.70942 -2653.70942     0.00000     0.00000     0.00000
  augment  1411.99077  1411.99077  1411.99077     0.00000     0.00000     0.00000
  Kinetic 10476.68959 10489.16467 10475.22698     1.89076    -6.09875     2.98228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.51377   -31.18675   -43.40497     3.38563    10.50680     4.26265
  in kB     -27.35857   -22.15376   -30.83308     2.40501     7.46359     3.02801
  external pressure =      -26.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.11 kB
  Total+kin.   -10.993      -1.884     -11.447       3.054       7.281       2.159


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.31947047 eV

  energy  without entropy=    -1441.26571134  energy(sigma->0) =    -1441.30155076
 
 d Force =-0.9109526E-02[-0.142E+00, 0.124E+00]  d Energy =-0.9218679E-02 0.109E-03
 d Force = 0.8907822E+01[ 0.654E+01, 0.113E+02]  d Ewald  = 0.8907783E+01 0.392E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.319470  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.920783 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5390: real time    0.5988
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4654.41       4579.17

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3806: real time   15.6515


--------------------------------------- Iteration   4597(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.1197
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7610: real time    3.7614
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8911: real time    3.9714

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4447053E-01  (-0.4653831E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.5086427 magnetization 

  free energy =  -0.144127498212E+04  energy without entropy=  -0.144122414044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4597(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.1291
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6482: real time    3.6486
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8068: real time    3.8723

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7179913E-02  (-0.7811308E-02)
 number of electron     896.0000169 magnetization 
 augmentation part      199.5069280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7798
  2.0208  2.0208  1.9708  1.9708  1.6120  1.6120  1.3514  1.1469  1.0875  1.0875
  0.9146  0.9146  0.7160  0.7160  0.7037  0.7037  0.5781  0.5781  0.4782  0.4782
  0.5667  0.5667  0.4413  0.4413  0.2913  0.2913  0.2943  0.2943  0.3896  0.3896
  0.3387  0.3387  0.4294  0.4294  0.3393  0.3780  0.3780  0.3729

  free energy =  -0.144128216203E+04  energy without entropy=  -0.144123124832E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4597(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0627
    SETDIJ:  cpu time    0.0267: real time    0.0268
     EDDAV:  cpu time    3.3856: real time    3.3859
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0082: real time    0.0349
    --------------------------------------------
      LOOP:  cpu time    3.5242: real time    3.6174

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3241645E-03  (-0.4203901E-03)
 number of electron     896.0000169 magnetization 
 augmentation part      199.5068135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.0027  2.0027  1.9477  1.9477  1.6732  1.6732  1.3561  1.0960  1.0960  1.0582
  1.0582  0.7570  0.7570  0.8098  0.8098  0.8000  0.6073  0.6073  0.4357  0.4357
  0.5728  0.5490  0.4485  0.4485  0.2929  0.2929  0.3105  0.3105  0.4006  0.4006
  0.3066  0.3066  0.4670  0.4249  0.4249  0.3360  0.3778  0.3778  0.3767

  free energy =  -0.144128248619E+04  energy without entropy=  -0.144123174950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4597(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1139
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.1709: real time    2.1712
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2357: real time    2.2664

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2783192E-04  (-0.4460099E-04)
 number of electron     896.0000169 magnetization 
 augmentation part      199.5068135 magnetization 

  free energy =  -0.144128251403E+04  energy without entropy=  -0.144123171239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5686: real time    0.5688
    STRESS:  cpu time    0.2016: real time    0.2017
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.11237-17236.34915-17331.63096  -120.15091  -390.63293  -263.18170
  Hartree  2585.14150  2521.99655  2395.21789   -94.22423  -373.28647  -236.34593
  E(xc)   -3989.57550 -3987.40347 -3988.95265     1.55425     1.24016     0.31823
  Local    2256.36539  2399.00444  2624.38786   214.59075   778.97687   500.62901
  n-local -2653.80518 -2653.80518 -2653.80518     0.00000     0.00000     0.00000
  augment  1411.95978  1411.95978  1411.95978     0.00000     0.00000     0.00000
  Kinetic 10477.22922 10488.94499 10475.21559     1.57621    -5.98064     2.57014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.42863   -31.28351   -43.23914     3.34608    10.31699     3.98975
  in kB     -27.29809   -22.22250   -30.71528     2.37691     7.32876     2.83415
  external pressure =      -26.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -8.08 kB
  Total+kin.   -10.951      -2.047     -11.238       3.151       7.406       1.892


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.28251403 eV

  energy  without entropy=    -1441.23171239  energy(sigma->0) =    -1441.26558015
 
 d Force =-0.3675576E-01[-0.170E+00, 0.962E-01]  d Energy =-0.3695644E-01 0.201E-03
 d Force = 0.7544399E+01[ 0.520E+01, 0.989E+01]  d Ewald  = 0.7544277E+01 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1084


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.282514  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.883827 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5283: real time    0.5916
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4655.25       4578.89

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.4264: real time   15.8383


--------------------------------------- Iteration   4598(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0668
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7026: real time    3.7029
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8311: real time    3.8613

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6756332E-01  (-0.4427679E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.5128924 magnetization 

  free energy =  -0.144121492288E+04  energy without entropy=  -0.144117066115E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4598(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0713
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6700: real time    3.6703
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8133: real time    3.8363

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6480101E-02  (-0.7086240E-02)
 number of electron     896.0000320 magnetization 
 augmentation part      199.5112295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  1.9384  1.9384  1.9001  1.7135  1.6860  1.6860  1.0971  1.0971  0.9933  0.8486
  0.8486  0.8430  0.8430  0.7152  0.7152  0.6739  0.5890  0.5890  0.4438  0.4438
  0.2309  0.3364  0.3364  0.3979  0.3979  0.2704  0.4628  0.4628  0.3288  0.3288
  0.3757  0.3757  0.4499  0.3844  0.3978  0.4101

  free energy =  -0.144122140298E+04  energy without entropy=  -0.144117710022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4598(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0710
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3837: real time    3.3840
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5202: real time    3.5496

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2956273E-03  (-0.3887672E-03)
 number of electron     896.0000320 magnetization 
 augmentation part      199.5121773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.0338  2.0338  1.9998  1.7560  1.5663  1.5663  1.0996  1.0996  0.8868  0.8868
  0.9873  0.8169  0.8169  0.7950  0.7704  0.7704  0.4602  0.4602  0.5116  0.5116
  0.5662  0.5662  0.3778  0.3778  0.2429  0.2583  0.3351  0.3351  0.3312  0.3312
  0.4431  0.4431  0.3933  0.3933  0.3626  0.3859  0.4106

  free energy =  -0.144122169861E+04  energy without entropy=  -0.144117741632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4598(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0631
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.0793: real time    2.0795
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1425: real time    2.1702

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.2596092E-04  (-0.3981008E-04)
 number of electron     896.0000320 magnetization 
 augmentation part      199.5121773 magnetization 

  free energy =  -0.144122172457E+04  energy without entropy=  -0.144117745620E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5693: real time    0.5696
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.89081-17245.54008-17334.89154  -122.91449  -387.61194  -263.63740
  Hartree  2587.68689  2515.72175  2392.64827   -96.66465  -369.54429  -238.19234
  E(xc)   -3989.66094 -3987.46240 -3989.07940     1.65130     1.49615     0.37624
  Local    2247.49290  2414.92935  2630.85393   219.97508   771.51370   502.92693
  n-local -2654.10862 -2654.10862 -2654.10862     0.00000     0.00000     0.00000
  augment  1411.93027  1411.93027  1411.93027     0.00000     0.00000     0.00000
  Kinetic 10478.05984 10488.91957 10475.21534     1.25044    -5.74380     2.22360
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.12193   -31.24163   -43.06323     3.29768    10.10982     3.69702
  in kB     -27.08023   -22.19275   -30.59032     2.34254     7.18159     2.62621
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.96 kB
  Total+kin.   -10.741      -2.103     -11.036       3.236       7.532       1.619


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.22172457 eV

  energy  without entropy=    -1441.17745620  energy(sigma->0) =    -1441.20696844
 
 d Force =-0.6067534E-01[-0.193E+00, 0.721E-01]  d Energy =-0.6078946E-01 0.114E-03
 d Force = 0.6230355E+01[ 0.391E+01, 0.855E+01]  d Ewald  = 0.6230130E+01 0.225E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.221725  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.823037 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5405: real time    0.6064
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4656.38       4575.52

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.2738: real time   15.5213


--------------------------------------- Iteration   4599(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0624
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7424: real time    3.7427
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8691: real time    3.8947

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8736702E-01  (-0.4073442E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5208426 magnetization 

  free energy =  -0.144113433159E+04  energy without entropy=  -0.144109966256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4599(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0620
    SETDIJ:  cpu time    0.0269: real time    0.0270
     EDDAV:  cpu time    3.6919: real time    3.6923
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8225: real time    3.8498

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6292796E-02  (-0.6883997E-02)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5180975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7676
  2.0602  2.0602  2.0472  1.7527  1.5761  1.5761  1.1251  1.1251  0.9691  0.9691
  0.9471  0.9471  0.7994  0.7994  0.8101  0.7742  0.7742  0.5322  0.5322  0.4465
  0.4465  0.5505  0.4170  0.4170  0.2672  0.2672  0.3624  0.3624  0.4706  0.4367
  0.4367  0.3590  0.3590  0.3246  0.3246  0.3762  0.3762  0.3805  0.3805

  free energy =  -0.144114062439E+04  energy without entropy=  -0.144110607896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4599(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0915
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3021: real time    3.3024
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4443: real time    3.4883

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2627071E-03  (-0.3578328E-03)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5185822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.0896  2.0896  1.8658  1.5327  1.5327  1.2640  1.2640  1.0421  1.0421  0.9812
  0.9812  0.9285  0.8191  0.8191  0.5100  0.5100  0.6152  0.5666  0.5666  0.4015
  0.4015  0.3081  0.3081  0.2573  0.3416  0.3416  0.4008  0.4008  0.4139  0.4139
  0.3614  0.3614  0.4231  0.4076  0.3815

  free energy =  -0.144114088710E+04  energy without entropy=  -0.144110623082E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4599(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0619
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2020: real time    2.2022
       DOS:  cpu time    0.0020: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2649: real time    2.2919

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3296584E-04  (-0.4483322E-04)
 number of electron     896.0000285 magnetization 
 augmentation part      199.5185822 magnetization 

  free energy =  -0.144114092006E+04  energy without entropy=  -0.144110619987E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17137.45489-17254.81411-17337.02556  -125.97354  -384.36945  -263.70567
  Hartree  2589.70730  2510.04636  2391.03449   -99.29470  -365.48889  -239.46196
  E(xc)   -3989.77407 -3987.53394 -3989.20627     1.75029     1.75671     0.43222
  Local    2239.05349  2430.45763  2635.37795   225.81329   763.36004   504.15608
  n-local -2654.61584 -2654.61584 -2654.61584     0.00000     0.00000     0.00000
  augment  1411.90349  1411.90349  1411.90349     0.00000     0.00000     0.00000
  Kinetic 10479.15659 10489.10280 10475.21346     0.93747    -5.37317     1.93991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.65541   -31.08509   -42.94976     3.23282     9.88523     3.36058
  in kB     -26.74883   -22.08155   -30.50972     2.29646     7.02205     2.38722
  external pressure =      -26.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -7.79 kB
  Total+kin.   -10.404      -2.073     -10.895       3.304       7.657       1.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.14092006 eV

  energy  without entropy=    -1441.10619987  energy(sigma->0) =    -1441.12934666
 
 d Force =-0.8099760E-01[-0.214E+00, 0.520E-01]  d Energy =-0.8080451E-01-0.193E-03
 d Force = 0.4972185E+01[ 0.267E+01, 0.727E+01]  d Ewald  = 0.4971864E+01 0.321E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.140920  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.742233 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5224: real time    0.5728
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36861.33 KBytes
  max/ min on nodes  :       4656.09       4574.25

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.3364: real time   15.6212


--------------------------------------- Iteration   4600(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0868
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7251: real time    3.7257
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8549: real time    3.9054

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1042025E+00  (-0.4151595E-02)
 number of electron     896.0000081 magnetization 
 augmentation part      199.5284963 magnetization 

  free energy =  -0.144103668464E+04  energy without entropy=  -0.144101394073E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4600(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0682
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6384: real time    3.6388
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7803: real time    3.8040

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6682998E-02  (-0.7363679E-02)
 number of electron     896.0000081 magnetization 
 augmentation part      199.5265904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.0890  2.0890  1.8657  1.5742  1.5086  1.5086  1.1848  1.1848  1.0936  1.0936
  0.9358  0.9358  0.7585  0.7585  0.7152  0.7152  0.5475  0.5475  0.4489  0.4489
  0.5848  0.3147  0.3147  0.2551  0.4311  0.4311  0.4965  0.2894  0.4119  0.4119
  0.3598  0.3598  0.4386  0.3530  0.3773  0.3773  0.4151

  free energy =  -0.144104336764E+04  energy without entropy=  -0.144102056550E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4600(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0630
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3573: real time    3.3576
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4985: real time    3.5183

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2818133E-03  (-0.4043292E-03)
 number of electron     896.0000081 magnetization 
 augmentation part      199.5260996 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.0844  2.0844  1.8656  1.6179  1.5588  1.5588  1.1864  1.1864  1.0979  1.0979
  0.9157  0.9157  0.7440  0.7440  0.8076  0.6874  0.6874  0.4849  0.4849  0.5551
  0.5551  0.2955  0.2955  0.2541  0.3961  0.3961  0.2911  0.4351  0.4351  0.3604
  0.3604  0.3447  0.4644  0.4325  0.4325  0.3919  0.3919  0.4353

  free energy =  -0.144104364945E+04  energy without entropy=  -0.144102088823E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4600(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0639
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.0768: real time    2.0771
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1482: real time    2.1682

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1095107E-04  (-0.4041538E-04)
 number of electron     896.0000081 magnetization 
 augmentation part      199.5260996 magnetization 

  free energy =  -0.144104366040E+04  energy without entropy=  -0.144102089791E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5628: real time    0.5629
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.80982-17264.18857-17338.07339  -129.38403  -380.95125  -263.45441
  Hartree  2591.57046  2504.51469  2390.56012  -102.21338  -360.89222  -240.28901
  E(xc)   -3989.92323 -3987.62837 -3989.34299     1.84450     2.01304     0.48876
  Local    2230.64959  2446.02193  2637.75699   232.19206   754.33725   504.55432
  n-local -2655.26570 -2655.26570 -2655.26570     0.00000     0.00000     0.00000
  augment  1411.83866  1411.83866  1411.83866     0.00000     0.00000     0.00000
  Kinetic 10480.45909 10489.44537 10475.16813     0.67016    -4.88126     1.70414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -37.11244   -30.89347   -42.98965     3.10931     9.62556     3.00380
  in kB     -26.36313   -21.94543   -30.53805     2.20872     6.83760     2.13377
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.63 kB
  Total+kin.    -9.995      -2.016     -10.880       3.321       7.763       1.026


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.04366040 eV

  energy  without entropy=    -1441.02089791  energy(sigma->0) =    -1441.03607291
 
 d Force =-0.9757052E-01[-0.231E+00, 0.356E-01]  d Energy =-0.9725966E-01-0.311E-03
 d Force = 0.3777724E+01[ 0.150E+01, 0.606E+01]  d Ewald  = 0.3777272E+01 0.451E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.043660  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.644973 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5237: real time    0.5748
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36858.23 KBytes
  max/ min on nodes  :       4655.67       4575.94

    ORTHCH:  cpu time    0.2511: real time    0.2512
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.2221: real time   15.4587


--------------------------------------- Iteration   4601(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0649
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    3.6775: real time    3.6779
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0604
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8073: real time    3.8347

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1205841E+00  (-0.5837503E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.5352512 magnetization 

  free energy =  -0.144092306532E+04  energy without entropy=  -0.144091295022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4601(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0686
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6195: real time    3.6199
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7597: real time    3.7849

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9597491E-02  (-0.1020102E-01)
 number of electron     895.9999837 magnetization 
 augmentation part      199.5324604 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.1131  2.1131  1.7868  1.5930  1.5930  1.3969  1.3969  1.0587  1.0587  0.8518
  0.8518  0.7946  0.7946  0.7553  0.6551  0.6551  0.6392  0.5169  0.5169  0.3858
  0.3858  0.2488  0.3428  0.3428  0.4077  0.4077  0.4634  0.4634  0.3269  0.3269
  0.3727  0.3727  0.3816  0.4145  0.4145

  free energy =  -0.144093266281E+04  energy without entropy=  -0.144092280242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4601(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0742
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3964: real time    3.3978
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5374: real time    3.5671

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4113146E-03  (-0.5293837E-03)
 number of electron     895.9999837 magnetization 
 augmentation part      199.5329651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7772
  2.1088  2.1088  1.9801  1.5216  1.5216  1.4453  1.4453  1.0515  1.0515  0.9389
  0.9389  0.8219  0.8219  0.7724  0.6459  0.6459  0.5999  0.4656  0.4656  0.5037
  0.5037  0.2403  0.3958  0.3958  0.4049  0.4049  0.3254  0.3254  0.4153  0.4153
  0.3317  0.3317  0.4396  0.3750  0.4093  0.4093

  free energy =  -0.144093307413E+04  energy without entropy=  -0.144092302355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4601(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0649
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2233: real time    2.2235
       DOS:  cpu time    0.0018: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time    2.2946: real time    2.3284

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2806011E-04  (-0.5194309E-04)
 number of electron     895.9999837 magnetization 
 augmentation part      199.5329651 magnetization 

  free energy =  -0.144093310219E+04  energy without entropy=  -0.144092309179E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5523: real time    0.5525
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.96619-17273.66201-17338.09474  -133.19723  -377.41355  -262.95901
  Hartree  2593.10494  2499.62119  2390.95874  -105.29663  -356.09395  -240.75925
  E(xc)   -3990.10252 -3987.74404 -3989.48422     1.93676     2.25961     0.54595
  Local    2222.46369  2461.07012  2638.30541   239.05649   744.86777   504.30954
  n-local -2656.03512 -2656.03512 -2656.03512     0.00000     0.00000     0.00000
  augment  1411.73595  1411.73595  1411.73595     0.00000     0.00000     0.00000
  Kinetic 10481.93723 10489.93282 10475.08871     0.44679    -4.28149     1.51241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.49348   -30.71258   -43.15674     2.94618     9.33839     2.64964
  in kB     -25.92345   -21.81693   -30.65675     2.09284     6.63360     1.88220
  external pressure =      -26.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.48 kB
  Total+kin.    -9.511      -1.968     -10.972       3.299       7.852       0.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.93310219 eV

  energy  without entropy=    -1440.92309179  energy(sigma->0) =    -1440.92976539
 
 d Force =-0.1105930E+00[-0.244E+00, 0.232E-01]  d Energy =-0.1105582E+00-0.348E-04
 d Force = 0.2651510E+01[ 0.395E+00, 0.491E+01]  d Ewald  = 0.2650953E+01 0.557E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.933102  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.534415 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5351: real time    0.5888
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36860.20 KBytes
  max/ min on nodes  :       4652.02       4574.39

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.3562: real time   15.6056


--------------------------------------- Iteration   4602(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7505: real time    3.7509
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8776: real time    3.9045

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1314809E+00  (-0.5936663E-02)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5417559 magnetization 

  free energy =  -0.144080159320E+04  energy without entropy=  -0.144080377387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4602(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0918
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6021: real time    3.6025
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7518: real time    3.7906

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1045559E-01  (-0.1106328E-01)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5425865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.1239  2.1239  1.9666  1.5290  1.5290  1.4037  1.4037  1.2047  1.2047  0.8262
  0.8262  0.8853  0.8853  0.8469  0.8469  0.7722  0.5860  0.5860  0.5213  0.5213
  0.6044  0.2351  0.3781  0.3781  0.3273  0.3273  0.3734  0.3734  0.3226  0.4199
  0.4199  0.3717  0.3717  0.4657  0.3760  0.4186  0.4186  0.4355

  free energy =  -0.144081204878E+04  energy without entropy=  -0.144081427429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4602(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0720
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4756: real time    3.4759
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6268: real time    3.6435

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4576578E-03  (-0.5899764E-03)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5414363 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1571  2.1571  1.8588  1.5398  1.5398  1.3857  1.3857  1.2320  1.2320  0.9017
  0.9017  0.8849  0.8849  0.8444  0.8444  0.7718  0.6318  0.6318  0.5386  0.5386
  0.5803  0.2235  0.4506  0.4506  0.3765  0.3765  0.3121  0.3121  0.3811  0.3811
  0.4171  0.4171  0.3603  0.3603  0.4439  0.4154  0.4154  0.3479  0.3761

  free energy =  -0.144081250644E+04  energy without entropy=  -0.144081472344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4602(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0622
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3511: real time    2.3513
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4222: real time    2.4412

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3424274E-04  (-0.5952662E-04)
 number of electron     895.9999632 magnetization 
 augmentation part      199.5414363 magnetization 

  free energy =  -0.144081254068E+04  energy without entropy=  -0.144081477789E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5697: real time    0.5699
    STRESS:  cpu time    0.2058: real time    0.2058
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17116.94402-17283.20893-17337.16636  -137.45668  -373.82281  -262.30024
  Hartree  2594.40651  2494.84456  2392.39181  -108.65703  -351.21929  -240.74962
  E(xc)   -3990.30025 -3987.86563 -3989.62117     2.02535     2.49312     0.60558
  Local    2214.43300  2476.12658  2636.94172   246.55301   735.21197   503.37093
  n-local -2656.94128 -2656.94128 -2656.94128     0.00000     0.00000     0.00000
  augment  1411.63455  1411.63455  1411.63455     0.00000     0.00000     0.00000
  Kinetic 10483.57741 10490.55311 10475.03556     0.28136    -3.60008     1.33767
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.76556   -30.48851   -43.35664     2.74602     9.06291     2.26432
  in kB     -25.40636   -21.65777   -30.79875     1.95066     6.43791     1.60848
  external pressure =      -25.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.31 kB
  Total+kin.    -8.926      -1.892     -11.107       3.237       7.946       0.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.81254068 eV

  energy  without entropy=    -1440.81477789  energy(sigma->0) =    -1440.81328642
 
 d Force =-0.1205194E+00[-0.255E+00, 0.140E-01]  d Energy =-0.1205615E+00 0.421E-04
 d Force = 0.1596308E+01[-0.638E+00, 0.383E+01]  d Ewald  = 0.1595661E+01 0.646E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.2066


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.812541  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.413853 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5398: real time    0.6513
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4650.75       4577.62

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.6562: real time   16.0394


--------------------------------------- Iteration   4603(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0604
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7029: real time    3.7032
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8529

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1357153E+00  (-0.4364121E-02)
 number of electron     895.9999513 magnetization 
 augmentation part      199.5539325 magnetization 

  free energy =  -0.144067679118E+04  energy without entropy=  -0.144068849017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4603(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0608
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6345: real time    3.6348
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7718: real time    3.7907

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8223190E-02  (-0.8832346E-02)
 number of electron     895.9999513 magnetization 
 augmentation part      199.5509262 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.1710  2.1710  1.6523  1.6523  1.5040  1.5040  1.0710  1.0710  0.8886  0.8886
  0.9366  0.9108  0.9108  0.7250  0.7250  0.6635  0.6635  0.5160  0.5160  0.2266
  0.3643  0.3643  0.5206  0.3555  0.3555  0.4112  0.4112  0.3861  0.3861  0.4121
  0.4016  0.4016  0.3536  0.3571  0.3571  0.3189

  free energy =  -0.144068501437E+04  energy without entropy=  -0.144069704364E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4603(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0636
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4119: real time    3.4122
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5424: real time    3.5711

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3381819E-03  (-0.4639402E-03)
 number of electron     895.9999513 magnetization 
 augmentation part      199.5525367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.1751  2.1751  1.7059  1.7059  1.4889  1.4889  1.1074  1.1074  0.8821  0.8821
  0.9300  0.9300  0.9015  0.7788  0.7788  0.7014  0.7014  0.5135  0.5135  0.4284
  0.4284  0.2206  0.3556  0.3556  0.3435  0.3435  0.4779  0.4779  0.3998  0.3998
  0.3271  0.3535  0.3535  0.4014  0.4014  0.3677  0.4091

  free energy =  -0.144068535256E+04  energy without entropy=  -0.144069722032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4603(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0808
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2642: real time    2.2645
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3439: real time    2.3732

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2261048E-04  (-0.4924142E-04)
 number of electron     895.9999513 magnetization 
 augmentation part      199.5525367 magnetization 

  free energy =  -0.144068537517E+04  energy without entropy=  -0.144069732714E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.2049: real time    0.2049
    FORCOR:  cpu time    0.0661: real time    0.0668
    FORHAR:  cpu time    0.0426: real time    0.0428
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.77315-17292.78093-17335.37940  -142.19840  -370.25366  -261.55932
  Hartree  2595.49058  2490.71650  2394.48287  -112.49586  -346.16811  -240.18373
  E(xc)   -3990.50622 -3987.97979 -3989.74571     2.11247     2.71170     0.66496
  Local    2206.64591  2490.64386  2634.16690   254.98169   725.39103   501.74182
  n-local -2657.99641 -2657.99641 -2657.99641     0.00000     0.00000     0.00000
  augment  1411.56671  1411.56671  1411.56671     0.00000     0.00000     0.00000
  Kinetic 10485.36018 10491.23889 10475.04422     0.16780    -2.88636     1.17215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.84388   -30.22265   -43.49231     2.56770     8.79460     1.83588
  in kB     -24.75163   -21.46891   -30.89512     1.82399     6.24731     1.30414
  external pressure =      -25.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.06 kB
  Total+kin.    -8.176      -1.792     -11.215       3.175       8.039       0.130


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.68537517 eV

  energy  without entropy=    -1440.69732714  energy(sigma->0) =    -1440.68935916
 
 d Force =-0.1271025E+00[-0.262E+00, 0.801E-02]  d Energy =-0.1271655E+00 0.630E-04
 d Force = 0.6152740E+00[-0.160E+01, 0.283E+01]  d Ewald  = 0.6145167E+00 0.757E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1113


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.685375  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.286688 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5325: real time    0.6374
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4644.84       4578.19

    ORTHCH:  cpu time    0.2588: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.4436: real time   15.7822


--------------------------------------- Iteration   4604(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0901
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7306: real time    3.7310
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8577: real time    3.9113

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1403342E+00  (-0.4782775E-02)
 number of electron     895.9999467 magnetization 
 augmentation part      199.5662999 magnetization 

  free energy =  -0.144054501833E+04  energy without entropy=  -0.144056270134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4604(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0649
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6394: real time    3.6397
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.8010

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9625216E-02  (-0.1020798E-01)
 number of electron     895.9999467 magnetization 
 augmentation part      199.5622753 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7636
  2.1689  2.1689  1.7267  1.7267  1.4174  1.4174  1.1186  1.1186  0.8738  0.8738
  1.0910  0.8763  0.8763  0.9210  0.9210  0.7450  0.7450  0.5798  0.5798  0.4864
  0.4864  0.2316  0.3866  0.3866  0.2872  0.3450  0.3450  0.4008  0.4008  0.4374
  0.4374  0.4426  0.4426  0.3559  0.3559  0.4063  0.4063  0.3963  0.3963

  free energy =  -0.144055464355E+04  energy without entropy=  -0.144057227134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4604(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0672
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.5052: real time    3.5055
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6443: real time    3.6696

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3935688E-03  (-0.5246862E-03)
 number of electron     895.9999467 magnetization 
 augmentation part      199.5638763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7718
  2.1066  2.1066  1.7499  1.7499  1.4759  0.9955  0.9955  1.1540  1.1540  0.9619
  0.9619  0.9901  0.9901  0.6906  0.6906  0.7037  0.5108  0.5108  0.3756  0.3756
  0.4053  0.4053  0.2649  0.2649  0.3593  0.3593  0.4488  0.4488  0.4216  0.4216
  0.4415  0.3754  0.3754  0.3950  0.3761

  free energy =  -0.144055503712E+04  energy without entropy=  -0.144057270700E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4604(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0777
    SETDIJ:  cpu time    0.0258: real time    0.0258
     EDDAV:  cpu time    2.2592: real time    2.2594
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3220: real time    2.3645

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3583134E-04  (-0.5717368E-04)
 number of electron     895.9999467 magnetization 
 augmentation part      199.5638763 magnetization 

  free energy =  -0.144055507295E+04  energy without entropy=  -0.144057270635E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5627: real time    0.5629
    STRESS:  cpu time    0.2046: real time    0.2046
    FORCOR:  cpu time    0.0671: real time    0.0673
    FORHAR:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17102.50183-17302.30372-17332.83747  -147.44846  -366.78644  -260.81620
  Hartree  2596.43465  2486.73756  2397.55753  -116.56405  -341.07505  -239.42755
  E(xc)   -3990.72113 -3988.08740 -3989.86040     2.19790     2.91124     0.72687
  Local    2199.03446  2505.01392  2629.69883   264.07761   715.63606   499.88370
  n-local -2659.17498 -2659.17498 -2659.17498     0.00000     0.00000     0.00000
  augment  1411.51915  1411.51915  1411.51915     0.00000     0.00000     0.00000
  Kinetic 10487.21852 10491.92548 10475.12915     0.08215    -2.15763     0.98477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.82264   -30.00147   -43.59968     2.34514     8.52819     1.35159
  in kB     -24.02619   -21.31179   -30.97139     1.66589     6.05807     0.96011
  external pressure =      -25.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.79 kB
  Total+kin.    -7.327      -1.729     -11.323       3.062       8.123      -0.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.55507295 eV

  energy  without entropy=    -1440.57270635  energy(sigma->0) =    -1440.56095075
 
 d Force =-0.1304427E+00[-0.266E+00, 0.556E-02]  d Energy =-0.1303022E+00-0.140E-03
 d Force =-0.2898109E+00[-0.248E+01, 0.190E+01]  d Ewald  =-0.2906002E+00 0.789E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1051


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.555073  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.156386 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5326: real time    0.6651
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4643.16       4583.95

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.5706: real time   15.9366


--------------------------------------- Iteration   4605(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0587
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7460: real time    3.7463
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8719: real time    3.8941

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1403578E+00  (-0.5618578E-02)
 number of electron     895.9999483 magnetization 
 augmentation part      199.5777702 magnetization 

  free energy =  -0.144041467930E+04  energy without entropy=  -0.144043314466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4605(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0661
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6591: real time    3.6595
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7975: real time    3.8232

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1013375E-01  (-0.1081538E-01)
 number of electron     895.9999483 magnetization 
 augmentation part      199.5752967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.1400  2.1400  1.8466  1.8466  1.3993  1.2646  1.2646  1.0380  1.0380  0.9525
  0.9525  1.0053  1.0053  0.8177  0.8177  0.4925  0.4925  0.3781  0.3781  0.6157
  0.2506  0.2772  0.3603  0.3603  0.4156  0.4156  0.5245  0.5245  0.4229  0.4229
  0.3601  0.3601  0.3800  0.4378  0.4378  0.4714  0.4714

  free energy =  -0.144042481304E+04  energy without entropy=  -0.144044352324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4605(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0718
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4283: real time    3.4287
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5713: real time    3.5931

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4678415E-03  (-0.5665735E-03)
 number of electron     895.9999483 magnetization 
 augmentation part      199.5742416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.1558  2.1558  1.8479  1.8479  1.3768  1.2843  1.2843  1.0614  1.0614  1.0965
  1.0965  0.9109  0.9109  0.8375  0.8375  0.6837  0.4934  0.4934  0.3817  0.3817
  0.5563  0.5563  0.2574  0.2574  0.3626  0.3626  0.3996  0.3996  0.4305  0.4305
  0.4585  0.4519  0.4519  0.4178  0.4178  0.3603  0.3603  0.3819

  free energy =  -0.144042528089E+04  energy without entropy=  -0.144044399189E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4605(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0754
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3202: real time    2.3204
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3939: real time    2.4234

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1951414E-04  (-0.6075050E-04)
 number of electron     895.9999483 magnetization 
 augmentation part      199.5742416 magnetization 

  free energy =  -0.144042530040E+04  energy without entropy=  -0.144044403317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5627: real time    0.5633
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0420
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17095.20074-17311.67554-17329.64729  -153.22213  -363.50452  -260.14505
  Hartree  2596.96121  2483.32232  2401.08619  -120.98553  -336.15274  -238.32014
  E(xc)   -3990.94491 -3988.19219 -3989.96865     2.27906     3.08532     0.79794
  Local    2191.83440  2518.58148  2624.07298   273.97556   706.27536   497.75724
  n-local -2660.45945 -2660.45945 -2660.45945     0.00000     0.00000     0.00000
  augment  1411.45194  1411.45194  1411.45194     0.00000     0.00000     0.00000
  Kinetic 10489.17194 10492.64594 10475.30880     0.01952    -1.42070     0.74490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.81708   -29.95698   -43.78695     2.06648     8.28272     0.83489
  in kB     -23.31189   -21.28019   -31.10442     1.46794     5.88370     0.59307
  external pressure =      -25.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.59 kB
  Total+kin.    -6.459      -1.797     -11.509       2.887       8.207      -0.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.42530040 eV

  energy  without entropy=    -1440.44403317  energy(sigma->0) =    -1440.43154465
 
 d Force =-0.1299711E+00[-0.266E+00, 0.600E-02]  d Energy =-0.1297725E+00-0.199E-03
 d Force =-0.1118429E+01[-0.329E+01, 0.106E+01]  d Ewald  =-0.1119238E+01 0.808E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1590


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.425300  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.026613 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5220: real time    0.5787
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4636.12       4585.78

    ORTHCH:  cpu time    0.2644: real time    0.2644
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6044: real time   15.9715


--------------------------------------- Iteration   4606(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0617
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7618: real time    3.7621
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0609
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8877: real time    3.9167

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1370344E+00  (-0.6667565E-02)
 number of electron     895.9999505 magnetization 
 augmentation part      199.5860632 magnetization 

  free energy =  -0.144028824646E+04  energy without entropy=  -0.144030391261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4606(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0722
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5947: real time    3.5951
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7235: real time    3.7598

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1057844E-01  (-0.1120570E-01)
 number of electron     895.9999505 magnetization 
 augmentation part      199.5853525 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1507  2.1507  1.9658  1.9658  1.4104  1.4104  1.3197  1.0344  1.0344  0.8769
  0.8769  0.8570  0.7446  0.7446  0.7637  0.6386  0.5595  0.5595  0.3706  0.3706
  0.4272  0.4272  0.2610  0.3669  0.3669  0.4992  0.4992  0.4134  0.4134  0.3448
  0.3448  0.4086  0.4086  0.3906  0.3906

  free energy =  -0.144029882490E+04  energy without entropy=  -0.144031446369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4606(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0625
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4066: real time    3.4069
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5456: real time    3.5655

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4697081E-03  (-0.5863464E-03)
 number of electron     895.9999505 magnetization 
 augmentation part      199.5838889 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.1517  2.1517  1.9713  1.9713  1.4400  1.4400  1.3148  1.0008  1.0008  1.0472
  1.0472  0.9241  0.7393  0.7393  0.7976  0.6136  0.6136  0.3757  0.3757  0.3999
  0.3999  0.5518  0.5518  0.2678  0.3701  0.3701  0.4640  0.4640  0.4257  0.4257
  0.3597  0.3597  0.3611  0.4353  0.4353  0.3886

  free energy =  -0.144029929461E+04  energy without entropy=  -0.144031517731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4606(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0494: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3067: real time    2.3079
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3829: real time    2.4041

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1921751E-04  (-0.6801320E-04)
 number of electron     895.9999505 magnetization 
 augmentation part      199.5838889 magnetization 

  free energy =  -0.144029931382E+04  energy without entropy=  -0.144031507990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0416
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.96425-17320.76897-17325.91537  -159.52189  -360.49264  -259.61066
  Hartree  2597.14578  2480.32861  2405.44968  -125.90425  -331.45347  -237.09960
  E(xc)   -3991.18657 -3988.29838 -3990.07934     2.35353     3.23081     0.87701
  Local    2185.08808  2531.41950  2617.00511   284.83822   697.47278   495.65388
  n-local -2661.79682 -2661.79682 -2661.79682     0.00000     0.00000     0.00000
  augment  1411.35253  1411.35253  1411.35253     0.00000     0.00000     0.00000
  Kinetic 10491.10031 10493.27099 10475.55204    -0.02584    -0.69512     0.46981
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.89243   -30.12402   -44.06364     1.73975     8.06236     0.29044
  in kB     -22.65505   -21.39884   -31.30097     1.23585     5.72716     0.20632
  external pressure =      -25.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.47 kB
  Total+kin.    -5.621      -2.021     -11.780       2.655       8.291      -0.903


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.29931382 eV

  energy  without entropy=    -1440.31507990  energy(sigma->0) =    -1440.30456918
 
 d Force =-0.1257320E+00[-0.262E+00, 0.108E-01]  d Energy =-0.1259866E+00 0.255E-03
 d Force =-0.1874151E+01[-0.403E+01, 0.286E+00]  d Ewald  =-0.1874919E+01 0.767E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1259


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.299314  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.900626 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5394: real time    0.6199
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4635.28       4583.53

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5016: real time   15.7764


--------------------------------------- Iteration   4607(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0744
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7952: real time    3.7956
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9305: real time    3.9618

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1288280E+00  (-0.6156815E-02)
 number of electron     895.9999460 magnetization 
 augmentation part      199.5964179 magnetization 

  free energy =  -0.144017046659E+04  energy without entropy=  -0.144018020412E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4607(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0882
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5840: real time    3.5844
       DOS:  cpu time    0.0024: real time    0.0026
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7370: real time    3.7692

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9827157E-02  (-0.1063616E-01)
 number of electron     895.9999460 magnetization 
 augmentation part      199.5955573 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8039
  2.1712  2.1712  1.9774  1.9774  1.4840  1.4840  1.3071  1.3071  1.0591  1.0591
  0.9932  0.9932  0.7972  0.7972  0.8328  0.7080  0.7080  0.5853  0.5853  0.3696
  0.3696  0.3950  0.3950  0.3738  0.3738  0.5241  0.5241  0.2907  0.2907  0.4478
  0.4478  0.3415  0.4004  0.4004  0.3937  0.3937  0.4310  0.3865

  free energy =  -0.144018029375E+04  energy without entropy=  -0.144019030565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4607(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0903
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4818: real time    3.4822
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0602
    MIXING:  cpu time    0.0075: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6238: real time    3.6687

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3210615E-03  (-0.6105496E-03)
 number of electron     895.9999460 magnetization 
 augmentation part      199.5958236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.1871  2.1871  1.9716  1.9716  1.4683  1.4683  1.3155  1.3155  1.0530  1.0530
  0.9893  0.9893  0.8497  0.8497  0.8343  0.7051  0.7051  0.5872  0.5872  0.3666
  0.3666  0.5103  0.5103  0.3576  0.3576  0.4029  0.4029  0.2855  0.2855  0.4851
  0.4851  0.3883  0.3883  0.3284  0.4050  0.4050  0.3687  0.4371  0.4111

  free energy =  -0.144018061481E+04  energy without entropy=  -0.144019066746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4607(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0565: real time    0.0868
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2626: real time    2.2628
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3468: real time    2.3773

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3032908E-04  (-0.6040501E-04)
 number of electron     895.9999460 magnetization 
 augmentation part      199.5958236 magnetization 

  free energy =  -0.144018064514E+04  energy without entropy=  -0.144019077172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0582
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0410: real time    0.0450
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.91441-17329.43360-17321.73643  -166.34018  -357.83125  -259.26320
  Hartree  2596.74331  2477.84841  2410.27510  -131.23907  -326.88402  -235.60693
  E(xc)   -3991.41808 -3988.37970 -3990.16131     2.42369     3.34054     0.96534
  Local    2179.28081  2543.29477  2609.02512   296.58918   689.17257   493.43765
  n-local -2663.25781 -2663.25781 -2663.25781     0.00000     0.00000     0.00000
  augment  1411.29073  1411.29073  1411.29073     0.00000     0.00000     0.00000
  Kinetic 10493.12752 10493.91947 10475.95285    -0.04592     0.03387     0.13318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.77940   -30.34922   -44.24323     1.38770     7.83171    -0.33396
  in kB     -21.86440   -21.55882   -31.42854     0.98576     5.56332    -0.23723
  external pressure =      -24.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.30 kB
  Total+kin.    -4.622      -2.290     -12.003       2.379       8.345      -1.289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.18064514 eV

  energy  without entropy=    -1440.19077172  energy(sigma->0) =    -1440.18402067
 
 d Force =-0.1185484E+00[-0.256E+00, 0.184E-01]  d Energy =-0.1186687E+00 0.120E-03
 d Force =-0.2563116E+01[-0.471E+01,-0.416E+00]  d Ewald  =-0.2563810E+01 0.695E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1572


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.180645  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.781958 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5452: real time    0.6720
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4635.42       4583.11

    ORTHCH:  cpu time    0.2529: real time    0.2529
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6041: real time   16.0115


--------------------------------------- Iteration   4608(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0681
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6843: real time    3.6847
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8197: real time    3.8465

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1180910E+00  (-0.5425378E-02)
 number of electron     895.9999366 magnetization 
 augmentation part      199.6117821 magnetization 

  free energy =  -0.144006252382E+04  energy without entropy=  -0.144006639582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4608(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0798
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.6279: real time    3.6282
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0603: real time    0.0605
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7591: real time    3.8002

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9241101E-02  (-0.1019667E-01)
 number of electron     895.9999366 magnetization 
 augmentation part      199.6042169 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2076  2.1888  1.8134  1.8134  1.5146  1.5146  1.0961  1.0961  1.1393  1.1393
  0.8799  0.8799  0.7396  0.7396  0.7654  0.7654  0.7593  0.4207  0.4207  0.1969
  0.2158  0.3729  0.3729  0.5810  0.3265  0.3265  0.4000  0.4000  0.3865  0.3865
  0.4633  0.4633  0.4805  0.4636  0.3888  0.4067

  free energy =  -0.144007176492E+04  energy without entropy=  -0.144007548245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4608(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0671
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.4255: real time    3.4259
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5655: real time    3.5884

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3480636E-03  (-0.5671004E-03)
 number of electron     895.9999366 magnetization 
 augmentation part      199.6059439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.2475  2.1436  1.8762  1.8762  1.5095  1.5095  1.1371  1.1371  1.0951  1.0951
  0.8773  0.8773  0.7655  0.7655  0.7662  0.7662  0.7641  0.1602  0.4016  0.4016
  0.4497  0.4497  0.2457  0.3442  0.3442  0.5355  0.4159  0.4159  0.3546  0.3546
  0.4273  0.4273  0.4559  0.4559  0.3902  0.4424  0.4212

  free energy =  -0.144007211299E+04  energy without entropy=  -0.144007585757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4608(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0794
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2050: real time    2.2053
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2686: real time    2.3113

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1992525E-04  (-0.5661339E-04)
 number of electron     895.9999366 magnetization 
 augmentation part      199.6059439 magnetization 

  free energy =  -0.144007213291E+04  energy without entropy=  -0.144007573137E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0630: real time    0.0630
    FORHAR:  cpu time    0.0409: real time    0.0935
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.20382-17337.49995-17317.18860  -173.65751  -355.59390  -259.13708
  Hartree  2596.24849  2475.81555  2415.67103  -136.96445  -322.71027  -233.98753
  E(xc)   -3991.65364 -3988.45060 -3990.23483     2.48380     3.41845     1.06115
  Local    2173.88509  2554.05679  2599.96502   309.20772   681.78313   491.28611
  n-local -2664.71245 -2664.71245 -2664.71245     0.00000     0.00000     0.00000
  augment  1411.22545  1411.22545  1411.22545     0.00000     0.00000     0.00000
  Kinetic 10495.11268 10494.43969 10476.37550    -0.05886     0.71726    -0.21944
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.72969   -30.75700   -44.53037     1.01071     7.61468    -0.99679
  in kB     -21.11873   -21.84849   -31.63252     0.71796     5.40915    -0.70808
  external pressure =      -24.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.22 kB
  Total+kin.    -3.646      -2.688     -12.322       2.059       8.384      -1.682


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.07213291 eV

  energy  without entropy=    -1440.07573137  energy(sigma->0) =    -1440.07333240
 
 d Force =-0.1084674E+00[-0.246E+00, 0.287E-01]  d Energy =-0.1085122E+00 0.448E-04
 d Force =-0.3191706E+01[-0.533E+01,-0.105E+01]  d Ewald  =-0.3192261E+01 0.555E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.072133  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.673445 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5415: real time    0.5961
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36852.89 KBytes
  max/ min on nodes  :       4631.34       4587.05

    ORTHCH:  cpu time    0.2528: real time    0.2528
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3587: real time   15.7986


--------------------------------------- Iteration   4609(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0757
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7191: real time    3.7195
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0610
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8507: real time    3.8874

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1058301E+00  (-0.5457326E-02)
 number of electron     895.9999257 magnetization 
 augmentation part      199.6167108 magnetization 

  free energy =  -0.143996628286E+04  energy without entropy=  -0.143996364321E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4609(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0667
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6040: real time    3.6044
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0622
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7453: real time    3.7683

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8866855E-02  (-0.9604402E-02)
 number of electron     895.9999257 magnetization 
 augmentation part      199.6135340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2303  2.1703  1.8854  1.8854  1.7169  1.4007  1.2912  1.2912  1.1182  1.1182
  0.9769  0.9769  0.8183  0.8183  0.8730  0.6499  0.6499  0.6844  0.6571  0.1818
  0.4076  0.4076  0.3979  0.3979  0.2460  0.5479  0.3224  0.3224  0.4006  0.4006
  0.4886  0.4886  0.4431  0.4431  0.3750  0.3750  0.4547  0.4135  0.3955

  free energy =  -0.143997514972E+04  energy without entropy=  -0.143997255708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4609(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0709
    SETDIJ:  cpu time    0.0250: real time    0.0258
     EDDAV:  cpu time    3.4363: real time    3.4367
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0643
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5667: real time    3.6082

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3461179E-03  (-0.5037461E-03)
 number of electron     895.9999257 magnetization 
 augmentation part      199.6156177 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.2322  2.0768  1.8086  1.8086  1.3717  1.2592  1.2592  1.1118  1.1118  1.1394
  0.9154  0.9154  0.8335  0.6916  0.6916  0.6322  0.6322  0.5121  0.5121  0.4329
  0.4329  0.2459  0.2459  0.3902  0.3902  0.4660  0.4660  0.4712  0.3873  0.3873
  0.3323  0.3323  0.4159  0.3698  0.3698

  free energy =  -0.143997549583E+04  energy without entropy=  -0.143997306827E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4609(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0817
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3065: real time    2.3068
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3703: real time    2.4164

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3300336E-04  (-0.6077486E-04)
 number of electron     895.9999257 magnetization 
 augmentation part      199.6156177 magnetization 

  free energy =  -0.143997552884E+04  energy without entropy=  -0.143997306084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5575: real time    0.5578
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17068.01019-17344.78483-17312.32577  -181.44484  -353.84257  -259.24949
  Hartree  2595.34679  2474.48064  2421.43255  -143.11950  -319.05863  -232.01711
  E(xc)   -3991.88517 -3988.50264 -3990.28334     2.53720     3.45652     1.16594
  Local    2169.48508  2563.31150  2590.21924   322.69025   675.45094   488.94267
  n-local -2666.20023 -2666.20023 -2666.20023     0.00000     0.00000     0.00000
  augment  1411.17901  1411.17901  1411.17901     0.00000     0.00000     0.00000
  Kinetic 10497.06379 10494.89499 10476.83627    -0.06387     1.37702    -0.59571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.65239   -31.25304   -44.77374     0.59924     7.38327    -1.75370
  in kB     -20.35346   -22.20086   -31.80540     0.42568     5.24477    -1.24576
  external pressure =      -24.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.14 kB
  Total+kin.    -2.634      -3.145     -12.628       1.688       8.383      -2.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.97552884 eV

  energy  without entropy=    -1439.97306084  energy(sigma->0) =    -1439.97470617
 
 d Force =-0.9654200E-01[-0.234E+00, 0.414E-01]  d Energy =-0.9660407E-01 0.621E-04
 d Force =-0.3771446E+01[-0.590E+01,-0.164E+01]  d Ewald  =-0.3771847E+01 0.401E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1377


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.975529  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.576841 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5359: real time    0.6774
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4632.75       4587.05

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4994: real time   15.9267


--------------------------------------- Iteration   4610(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0891
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7557: real time    3.7561
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8866: real time    3.9373

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9194448E-01  (-0.4699068E-02)
 number of electron     895.9999342 magnetization 
 augmentation part      199.6281124 magnetization 

  free energy =  -0.143988355135E+04  energy without entropy=  -0.143987590103E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4610(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0833
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6260: real time    3.6264
       DOS:  cpu time    0.0020: real time    0.0069
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7708: real time    3.8083

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7790364E-02  (-0.8431324E-02)
 number of electron     895.9999342 magnetization 
 augmentation part      199.6231009 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.2642  2.0771  1.8778  1.8778  1.3985  1.3985  1.2826  1.2826  1.0874  1.0874
  0.8850  0.8850  0.7999  0.7532  0.7532  0.6448  0.6448  0.5934  0.5934  0.3958
  0.3958  0.2271  0.2569  0.4585  0.4585  0.5006  0.5006  0.3445  0.3445  0.3705
  0.3705  0.4121  0.4121  0.4215  0.4215  0.3551  0.3696

  free energy =  -0.143989134171E+04  energy without entropy=  -0.143988395142E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4610(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0943
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3931: real time    3.3934
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0606
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5246: real time    3.5839

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3034348E-03  (-0.4225383E-03)
 number of electron     895.9999342 magnetization 
 augmentation part      199.6239929 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7919
  2.2739  2.0523  1.9127  1.9127  1.4161  1.4161  1.3103  1.3103  1.0806  1.0806
  0.9582  0.9582  0.7990  0.7990  0.8117  0.6800  0.6800  0.6045  0.6045  0.3917
  0.3917  0.2114  0.4895  0.4895  0.4161  0.4161  0.3644  0.3644  0.2975  0.4925
  0.3358  0.3358  0.4372  0.4372  0.3715  0.3715  0.4092  0.4092

  free energy =  -0.143989164515E+04  energy without entropy=  -0.143988414176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4610(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0820
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1628: real time    2.1631
       DOS:  cpu time    0.0019: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    2.2262: real time    2.2743

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.6313370E-05  (-0.4273033E-04)
 number of electron     895.9999342 magnetization 
 augmentation part      199.6239929 magnetization 

  free energy =  -0.143989165146E+04  energy without entropy=  -0.143988426094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0635: real time    0.0641
    FORHAR:  cpu time    0.0418: real time    0.0421
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17062.53737-17351.09708-17307.17333  -189.66409  -352.62595  -259.59434
  Hartree  2593.69702  2473.45412  2427.72909  -149.78790  -315.75285  -229.99469
  E(xc)   -3992.10974 -3988.54079 -3990.31460     2.57936     3.44942     1.27584
  Local    2166.47010  2571.14220  2579.44758   337.10589   670.02955   486.69732
  n-local -2667.68563 -2667.68563 -2667.68563     0.00000     0.00000     0.00000
  augment  1411.11771  1411.11771  1411.11771     0.00000     0.00000     0.00000
  Kinetic 10498.96911 10495.28765 10477.32943    -0.07839     2.04528    -0.93528
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.71029   -31.95331   -45.18124     0.15488     7.14546    -2.55116
  in kB     -19.68423   -22.69829   -32.09486     0.11002     5.07584    -1.81224
  external pressure =      -24.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -6.17 kB
  Total+kin.    -1.709      -3.740     -13.067       1.268       8.347      -2.568


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.89165146 eV

  energy  without entropy=    -1439.88426094  energy(sigma->0) =    -1439.88918796
 
 d Force =-0.8381630E-01[-0.222E+00, 0.547E-01]  d Energy =-0.8387738E-01 0.611E-04
 d Force =-0.4312550E+01[-0.644E+01,-0.218E+01]  d Ewald  =-0.4312797E+01 0.248E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.891651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.492964 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5275: real time    0.6202
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4627.41       4588.03

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3647: real time   15.7674


--------------------------------------- Iteration   4611(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0862
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7329: real time    3.7332
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8651: real time    3.9091

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8124172E-01  (-0.4529381E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6350490 magnetization 

  free energy =  -0.143981040343E+04  energy without entropy=  -0.143979925161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4611(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0719
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6353: real time    3.6365
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7651: real time    3.8028

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8730476E-02  (-0.9317798E-02)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6330094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.2547  2.0639  1.9519  1.9519  1.2935  1.2935  1.2153  1.2153  1.0541  1.0541
  0.8609  0.6232  0.6232  0.7161  0.7161  0.7010  0.7010  0.6723  0.5376  0.5376
  0.2191  0.4476  0.4476  0.3568  0.3568  0.3523  0.3523  0.3938  0.3938  0.4637
  0.4429  0.3306  0.3518  0.3744  0.3744

  free energy =  -0.143981913390E+04  energy without entropy=  -0.143980776732E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4611(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0661
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3793: real time    3.3796
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5165: real time    3.5390

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3303742E-03  (-0.4571241E-03)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6335435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.3052  2.0661  1.9550  1.9550  1.3129  1.3129  1.2078  1.2078  1.0604  1.0604
  0.6932  0.6932  0.8743  0.8218  0.8218  0.7367  0.7367  0.4258  0.4258  0.2117
  0.5035  0.5035  0.4589  0.4589  0.4936  0.4936  0.3681  0.3681  0.3516  0.3516
  0.4303  0.4303  0.3502  0.3502  0.3720  0.3488

  free energy =  -0.143981946428E+04  energy without entropy=  -0.143980817755E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4611(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0719
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2207: real time    2.2209
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2937: real time    2.3201

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1885085E-04  (-0.4673692E-04)
 number of electron     895.9999675 magnetization 
 augmentation part      199.6335435 magnetization 

  free energy =  -0.143981948313E+04  energy without entropy=  -0.143980810621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0362: real time    0.0363
    FORNL :  cpu time    0.5673: real time    0.5676
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17058.00948-17356.24515-17301.72643  -198.26979  -351.97419  -260.14305
  Hartree  2591.66656  2473.32731  2434.66019  -156.79005  -312.88020  -228.01442
  E(xc)   -3992.31416 -3988.55804 -3990.31981     2.61162     3.39969     1.38971
  Local    2164.82253  2576.95183  2567.74866   352.22176   665.63383   484.62557
  n-local -2669.17612 -2669.17612 -2669.17612     0.00000     0.00000     0.00000
  augment  1411.08988  1411.08988  1411.08988     0.00000     0.00000     0.00000
  Kinetic 10500.78489 10495.64195 10477.83581    -0.11095     2.72579    -1.22624
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.76737   -32.59981   -45.51929    -0.33741     6.90492    -3.36843
  in kB     -19.01442   -23.15754   -32.33500    -0.23968     4.90497    -2.39279
  external pressure =      -24.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.18 kB
  Total+kin.    -0.783      -4.284     -13.469       0.790       8.275      -3.007


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.81948313 eV

  energy  without entropy=    -1439.80810621  energy(sigma->0) =    -1439.81569082
 
 d Force =-0.7182430E-01[-0.212E+00, 0.682E-01]  d Energy =-0.7216833E-01 0.344E-03
 d Force =-0.4826318E+01[-0.696E+01,-0.270E+01]  d Ewald  =-0.4826401E+01 0.834E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.819483  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.420796 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5386: real time    0.6006
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4628.53       4589.30

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4181: real time   15.7031


--------------------------------------- Iteration   4612(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1021
    SETDIJ:  cpu time    0.0257: real time    0.0275
     EDDAV:  cpu time    3.7044: real time    3.7103
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8355: real time    3.9053

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7250358E-01  (-0.5204900E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6475958 magnetization 

  free energy =  -0.143974696070E+04  energy without entropy=  -0.143973180029E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4612(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0838
    SETDIJ:  cpu time    0.0251: real time    0.0259
     EDDAV:  cpu time    3.6243: real time    3.6246
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7543: real time    3.8038

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9047843E-02  (-0.9654213E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6417688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.3101  2.0807  1.9570  1.9570  1.3316  1.3316  1.1557  1.1557  1.1225  1.1225
  0.7765  0.7765  0.8260  0.8260  0.8521  0.8521  0.8166  0.5509  0.5509  0.2053
  0.5285  0.5285  0.5484  0.4532  0.4532  0.4837  0.4837  0.3418  0.3418  0.3754
  0.3754  0.3588  0.3588  0.4363  0.3298  0.3298  0.3737  0.3737

  free energy =  -0.143975600854E+04  energy without entropy=  -0.143974101576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4612(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1115
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3969: real time    3.3972
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5285: real time    3.6045

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3559473E-03  (-0.4754338E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6422514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.3147  2.0559  1.9500  1.9500  1.3993  1.3993  1.3279  1.1624  1.1624  0.9747
  0.9747  0.7907  0.7907  0.8406  0.8406  0.8069  0.8069  0.6577  0.6577  0.5186
  0.5186  0.2049  0.5019  0.5019  0.5225  0.5225  0.3371  0.3371  0.3865  0.3865
  0.3821  0.3821  0.3419  0.3419  0.4303  0.4035  0.3812  0.3474  0.3227

  free energy =  -0.143975636449E+04  energy without entropy=  -0.143974147750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4612(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0791
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2397: real time    2.2399
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3028: real time    2.3464

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3045324E-04  (-0.4940190E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6422514 magnetization 

  free energy =  -0.143975639494E+04  energy without entropy=  -0.143974149330E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5591: real time    0.5594
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0626: real time    0.0627
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.66073-17360.04323-17295.95329  -207.20968  -351.89499  -260.84292
  Hartree  2589.12423  2473.96158  2441.57450  -164.10430  -310.58108  -225.82755
  E(xc)   -3992.49877 -3988.56173 -3990.30377     2.63685     3.30572     1.50593
  Local    2164.84085  2580.59257  2555.62442   368.02912   662.40233   482.38577
  n-local -2670.62044 -2670.62044 -2670.62044     0.00000     0.00000     0.00000
  augment  1411.07716  1411.07716  1411.07716     0.00000     0.00000     0.00000
  Kinetic 10502.51437 10495.98134 10478.35596    -0.18426     3.44204    -1.44583
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.85481   -33.24423   -45.87693    -0.83228     6.67401    -4.22460
  in kB     -18.36618   -23.61531   -32.58905    -0.59121     4.74094    -3.00098
  external pressure =      -24.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.20 kB
  Total+kin.     0.114      -4.811     -13.895       0.290       8.174      -3.456


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.75639494 eV

  energy  without entropy=    -1439.74149330  energy(sigma->0) =    -1439.75142773
 
 d Force =-0.6282356E-01[-0.205E+00, 0.792E-01]  d Energy =-0.6308819E-01 0.265E-03
 d Force =-0.5324076E+01[-0.746E+01,-0.319E+01]  d Ewald  =-0.5324007E+01-0.694E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.756395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.357708 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5416: real time    0.5970
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4626.00       4589.30

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3798: real time   15.7763


--------------------------------------- Iteration   4613(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0780
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7011: real time    3.7014
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8313: real time    3.8700

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6772905E-01  (-0.5786380E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6558692 magnetization 

  free energy =  -0.143968863543E+04  energy without entropy=  -0.143966964124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4613(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0724
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6474: real time    3.6479
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7865: real time    3.8133

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9912775E-02  (-0.1048432E-01)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6516680 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7903
  2.3601  2.1393  1.6645  1.6645  1.6001  1.2018  1.2018  1.1370  0.9304  0.9304
  1.0172  1.0172  0.8918  0.8918  0.7544  0.5847  0.5847  0.5025  0.5025  0.5576
  0.5576  0.4936  0.4936  0.2354  0.3505  0.3505  0.5062  0.2734  0.3930  0.3930
  0.3197  0.4244  0.3845  0.3845  0.3662  0.3899

  free energy =  -0.143969854821E+04  energy without entropy=  -0.143967939055E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4613(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0978
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5007: real time    3.5010
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6425: real time    3.6939

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3886769E-03  (-0.5021656E-03)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6521136 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.3533  2.1384  1.7454  1.7454  1.5667  1.2298  1.2298  1.1676  1.0734  1.0734
  0.9228  0.9228  0.8603  0.8603  0.7718  0.5885  0.5885  0.5915  0.5915  0.5038
  0.5038  0.6158  0.2312  0.4693  0.4693  0.3571  0.3571  0.5083  0.3972  0.3972
  0.2917  0.3200  0.4250  0.3848  0.3848  0.3640  0.3919

  free energy =  -0.143969893689E+04  energy without entropy=  -0.143967988799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4613(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0682
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2602: real time    2.2604
       DOS:  cpu time    0.0019: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    2.3323: real time    2.3636

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2614592E-04  (-0.5281659E-04)
 number of electron     896.0000034 magnetization 
 augmentation part      199.6521136 magnetization 

  free energy =  -0.143969896303E+04  energy without entropy=  -0.143967980498E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5659: real time    0.5661
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0407: real time    0.0456
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17052.72735-17362.31954-17289.79871  -216.42690  -352.37276  -261.61556
  Hartree  2586.14781  2475.30655  2449.23585  -171.82479  -308.87815  -223.33452
  E(xc)   -3992.65526 -3988.55463 -3990.26902     2.65156     3.17023     1.62032
  Local    2166.73154  2582.04034  2542.33127   384.55245   660.35574   479.80072
  n-local -2672.00509 -2672.00509 -2672.00509     0.00000     0.00000     0.00000
  augment  1411.08578  1411.08578  1411.08578     0.00000     0.00000     0.00000
  Kinetic 10504.07807 10496.31187 10478.86235    -0.28888     4.19991    -1.56749
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.97598   -33.76620   -46.18905    -1.33656     6.47497    -5.09653
  in kB     -17.74189   -23.98610   -32.81077    -0.94944     4.59955    -3.62036
  external pressure =      -24.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.18 kB
  Total+kin.     0.970      -5.233     -14.292      -0.234       8.060      -3.900


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.69896303 eV

  energy  without entropy=    -1439.67980498  energy(sigma->0) =    -1439.69257702
 
 d Force =-0.5741567E-01[-0.201E+00, 0.861E-01]  d Energy =-0.5743191E-01 0.162E-04
 d Force =-0.5812003E+01[-0.795E+01,-0.367E+01]  d Ewald  =-0.5811841E+01-0.162E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.698963  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.300276 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5338: real time    0.5990
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4622.34       4589.58

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5529: real time   15.9063


--------------------------------------- Iteration   4614(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0748
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7070: real time    3.7073
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8350: real time    3.8714

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.6608476E-01  (-0.5553297E-02)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6650809 magnetization 

  free energy =  -0.143963285212E+04  energy without entropy=  -0.143960805462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4614(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1228
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6301: real time    3.6304
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8094: real time    3.8475

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1028257E-01  (-0.1096088E-01)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6538094 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.3598  2.1098  2.0218  1.6620  1.6620  1.3207  1.3207  1.1370  1.1370  1.0639
  1.0639  0.8735  0.8735  0.8651  0.8651  0.8293  0.7469  0.7469  0.5864  0.5864
  0.4644  0.4644  0.2302  0.4540  0.4540  0.3763  0.3763  0.4952  0.3962  0.3962
  0.4595  0.4595  0.3417  0.3501  0.3501  0.3794  0.3794  0.4090  0.4090

  free energy =  -0.143964313469E+04  energy without entropy=  -0.143961838975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4614(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0495: real time    0.0828
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.5146: real time    3.5149
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6566: real time    3.6909

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3819678E-03  (-0.5395418E-03)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6574694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2982  2.1893  1.8734  1.8734  1.4046  1.4046  1.2509  0.9863  0.9863  1.0163
  1.0163  0.7655  0.7655  0.8162  0.8162  0.6993  0.4762  0.4762  0.5419  0.5419
  0.5316  0.5316  0.3773  0.3773  0.4519  0.4519  0.2906  0.3157  0.3157  0.4504
  0.4504  0.4015  0.4015  0.3897  0.3475

  free energy =  -0.143964351666E+04  energy without entropy=  -0.143961875861E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4614(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0862
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3329: real time    2.3331
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4147: real time    2.4467

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2164929E-04  (-0.6679363E-04)
 number of electron     895.9999960 magnetization 
 augmentation part      199.6574694 magnetization 

  free energy =  -0.143964353831E+04  energy without entropy=  -0.143961863390E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5552: real time    0.5555
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17052.43781-17362.92015-17283.19428  -225.85892  -353.36719  -262.35856
  Hartree  2582.04132  2477.64847  2457.09337  -179.65759  -307.61600  -220.90536
  E(xc)   -3992.80120 -3988.55970 -3990.24328     2.65763     2.99536     1.73438
  Local    2171.21986  2580.66070  2528.20740   401.46827   659.30764   477.18362
  n-local -2673.33374 -2673.33374 -2673.33374     0.00000     0.00000     0.00000
  augment  1411.02319  1411.02319  1411.02319     0.00000     0.00000     0.00000
  Kinetic 10505.41063 10496.63532 10479.37887    -0.42941     4.98869    -1.62255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.50922   -34.47739   -46.69995    -1.82001     6.30850    -5.96846
  in kB     -17.41033   -24.49130   -33.17369    -1.29286     4.48129    -4.23974
  external pressure =      -25.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.36 kB
  Total+kin.     1.509      -5.767     -14.831      -0.757       7.932      -4.331


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.64353831 eV

  energy  without entropy=    -1439.61863390  energy(sigma->0) =    -1439.63523684
 
 d Force =-0.5551952E-01[-0.200E+00, 0.894E-01]  d Energy =-0.5542472E-01-0.948E-04
 d Force =-0.6293758E+01[-0.844E+01,-0.414E+01]  d Ewald  =-0.6293564E+01-0.194E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.643538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.244851 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5316: real time    0.5882
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36857.39 KBytes
  max/ min on nodes  :       4623.33       4591.41

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6539: real time   15.9316


--------------------------------------- Iteration   4615(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1018
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7524: real time    3.7528
       DOS:  cpu time    0.0019: real time    0.0059
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8801: real time    3.9476

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6912683E-01  (-0.6942497E-02)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6647747 magnetization 

  free energy =  -0.143957438983E+04  energy without entropy=  -0.143954199380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4615(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0573: real time    0.0914
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6311: real time    3.6314
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7808: real time    3.8156

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1108478E-01  (-0.1173682E-01)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6590728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8125
  2.3178  2.1092  1.8844  1.8844  1.4463  1.4463  1.4407  1.1362  1.1362  1.0840
  0.9797  0.7427  0.7427  0.8102  0.8102  0.6470  0.6470  0.4698  0.4698  0.6644
  0.5313  0.5313  0.3604  0.3604  0.5449  0.5126  0.5126  0.2990  0.2990  0.4013
  0.4013  0.4527  0.4527  0.3666  0.3666  0.4002  0.4002

  free energy =  -0.143958547461E+04  energy without entropy=  -0.143955327950E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4615(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4526: real time    3.4529
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5920: real time    3.6173

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4150943E-03  (-0.5947736E-03)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6608728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.3206  2.1299  1.8822  1.8822  1.4535  1.4535  1.4618  1.1594  1.1594  1.0779
  0.9773  0.7726  0.7726  0.8073  0.8073  0.6621  0.6621  0.4851  0.4851  0.5228
  0.5228  0.6604  0.6147  0.6147  0.3408  0.3408  0.2728  0.3921  0.3921  0.3121
  0.3695  0.3695  0.4009  0.4009  0.4162  0.4162  0.4146  0.4677

  free energy =  -0.143958588970E+04  energy without entropy=  -0.143955348537E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4615(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0737
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2904: real time    2.2906
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3546: real time    2.3926

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1770865E-04  (-0.5965965E-04)
 number of electron     895.9999940 magnetization 
 augmentation part      199.6608728 magnetization 

  free energy =  -0.143958590741E+04  energy without entropy=  -0.143955356097E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5654: real time    0.5659
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.00199-17361.71389-17276.06761  -235.43841  -354.81222  -262.95019
  Hartree  2577.39931  2480.62170  2465.59466  -188.05484  -306.70832  -218.17568
  E(xc)   -3992.92275 -3988.57210 -3990.22372     2.64886     2.79089     1.84640
  Local    2178.03623  2576.82675  2512.82037   419.15810   659.13700   474.07430
  n-local -2674.58209 -2674.58209 -2674.58209     0.00000     0.00000     0.00000
  augment  1410.92618  1410.92618  1410.92618     0.00000     0.00000     0.00000
  Kinetic 10506.50338 10496.99727 10479.95726    -0.58679     5.76578    -1.61151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.27321   -35.12765   -47.20643    -2.27307     6.17313    -6.81669
  in kB     -17.24267   -24.95322   -33.53348    -1.61469     4.38513    -4.84229
  external pressure =      -25.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.58 kB
  Total+kin.     1.853      -6.236     -15.361      -1.265       7.791      -4.736


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.58590741 eV

  energy  without entropy=    -1439.55356097  energy(sigma->0) =    -1439.57512526
 
 d Force =-0.5718554E-01[-0.203E+00, 0.888E-01]  d Energy =-0.5763090E-01 0.445E-03
 d Force =-0.6768525E+01[-0.893E+01,-0.461E+01]  d Ewald  =-0.6768383E+01-0.142E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1190


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.585907  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.187220 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5428: real time    0.6189
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4622.91       4594.36

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6096: real time   15.9616


--------------------------------------- Iteration   4616(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0698
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7183: real time    3.7186
       DOS:  cpu time    0.0021: real time    0.0056
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8497: real time    3.8844

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7321058E-01  (-0.5851438E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6700925 magnetization 

  free energy =  -0.143951267913E+04  energy without entropy=  -0.143947121744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4616(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0784
    SETDIJ:  cpu time    0.0241: real time    0.0247
     EDDAV:  cpu time    3.6302: real time    3.6305
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0600: real time    0.0606
    MIXING:  cpu time    0.0078: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7743: real time    3.8040

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9694296E-02  (-0.1036765E-01)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6675824 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.2872  2.2872  1.7195  1.7195  1.4609  1.4609  1.2657  1.2657  1.0729  1.0729
  1.0086  0.8087  0.8087  0.7087  0.7087  0.6889  0.6889  0.5560  0.5560  0.4636
  0.4636  0.4529  0.4529  0.4656  0.4656  0.3575  0.3575  0.4527  0.3240  0.3240
  0.3173  0.3892  0.3892  0.3746  0.3746

  free energy =  -0.143952237342E+04  energy without entropy=  -0.143948109325E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4616(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0505: real time    0.0840
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.4602: real time    3.4619
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6037: real time    3.6388

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3703983E-03  (-0.5513993E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6685101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.2894  2.2894  1.7466  1.7466  1.4354  1.4354  1.2824  1.2824  1.1502  1.1502
  1.0132  0.7920  0.7920  0.7088  0.7088  0.6945  0.6945  0.6073  0.6073  0.4712
  0.4712  0.3921  0.3921  0.4474  0.4474  0.4656  0.4656  0.3065  0.3065  0.3695
  0.3695  0.3903  0.3903  0.3645  0.3751  0.3751

  free energy =  -0.143952274382E+04  energy without entropy=  -0.143948124893E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4616(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0700
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2747: real time    2.2750
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3384: real time    2.3728

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1727384E-04  (-0.5556153E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6685101 magnetization 

  free energy =  -0.143952276110E+04  energy without entropy=  -0.143948135857E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0571
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0479: real time    0.0480
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17057.59818-17358.60116-17268.35015  -245.09309  -356.62118  -263.25139
  Hartree  2572.20493  2484.61862  2474.33765  -196.32736  -306.43207  -215.37282
  E(xc)   -3992.99061 -3988.57316 -3990.19199     2.63362     2.56420     1.95062
  Local    2187.45140  2570.15571  2496.59325   436.87146   660.11187   470.58757
  n-local -2675.81993 -2675.81993 -2675.81993     0.00000     0.00000     0.00000
  augment  1410.88164  1410.88164  1410.88164     0.00000     0.00000     0.00000
  Kinetic 10507.37538 10497.47063 10480.65381    -0.77999     6.47924    -1.52101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.12685   -35.49914   -47.52720    -2.69536     6.10206    -7.60704
  in kB     -17.13870   -25.21710   -33.76134    -1.91467     4.33465    -5.40372
  external pressure =      -25.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.71 kB
  Total+kin.     2.095      -6.481     -15.748      -1.756       7.660      -5.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.52276110 eV

  energy  without entropy=    -1439.48135857  energy(sigma->0) =    -1439.50896025
 
 d Force =-0.6241269E-01[-0.210E+00, 0.847E-01]  d Energy =-0.6314632E-01 0.734E-03
 d Force =-0.7233530E+01[-0.940E+01,-0.507E+01]  d Ewald  =-0.7233489E+01-0.408E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1089


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.522761  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.124074 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5383: real time    0.6418
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36879.05 KBytes
  max/ min on nodes  :       4626.98       4595.20

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5266: real time   15.8892


--------------------------------------- Iteration   4617(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0691
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7777: real time    3.7781
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9079: real time    3.9361

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8153739E-01  (-0.5849536E-02)
 number of electron     895.9999923 magnetization 
 augmentation part      199.6809460 magnetization 

  free energy =  -0.143944120643E+04  energy without entropy=  -0.143939029540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4617(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0748
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6462: real time    3.6466
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7847: real time    3.8160

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9680088E-02  (-0.1028396E-01)
 number of electron     895.9999923 magnetization 
 augmentation part      199.6730715 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.2901  2.2901  1.7690  1.7690  1.3376  1.3376  1.4238  1.3158  1.3158  1.2491
  1.0068  1.0068  0.9931  0.6877  0.6877  0.6932  0.6932  0.7149  0.7149  0.4408
  0.4408  0.5431  0.5431  0.5572  0.4556  0.4556  0.3023  0.3023  0.3669  0.3669
  0.4464  0.4464  0.3895  0.3895  0.3370  0.3760  0.3760  0.3834

  free energy =  -0.143945088652E+04  energy without entropy=  -0.143939994664E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4617(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0732
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4453: real time    3.4456
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5759: real time    3.6131

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3924214E-03  (-0.5327095E-03)
 number of electron     895.9999923 magnetization 
 augmentation part      199.6748244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8248
  2.2553  2.2553  1.7965  1.7965  1.3492  1.3492  1.4883  1.4883  1.2749  1.2749
  1.0024  1.0024  0.9858  0.7340  0.7340  0.7613  0.7613  0.7109  0.7109  0.6187
  0.6187  0.4866  0.4866  0.3838  0.3838  0.3009  0.3009  0.3630  0.3630  0.3946
  0.3946  0.4655  0.4655  0.3968  0.3968  0.4356  0.4356  0.3642  0.3789

  free energy =  -0.143945127894E+04  energy without entropy=  -0.143940032693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4617(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0837
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2614: real time    2.2616
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3259: real time    2.3732

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3190710E-04  (-0.5722039E-04)
 number of electron     895.9999923 magnetization 
 augmentation part      199.6748244 magnetization 

  free energy =  -0.143945131084E+04  energy without entropy=  -0.143940035108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1981: real time    0.1982
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17063.36252-17353.51479-17259.99286  -254.74252  -358.68682  -263.11312
  Hartree  2566.23467  2489.70528  2483.53978  -204.65168  -306.63138  -212.48789
  E(xc)   -3993.00332 -3988.56372 -3990.15579     2.60792     2.32002     2.04047
  Local    2199.90369  2560.52256  2479.30983   454.71154   661.95283   466.58517
  n-local -2677.04772 -2677.04772 -2677.04772     0.00000     0.00000     0.00000
  augment  1410.87873  1410.87873  1410.87873     0.00000     0.00000     0.00000
  Kinetic 10508.00190 10498.04955 10481.50454    -0.97285     7.07902    -1.36541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.02604   -35.60159   -47.59496    -3.04758     6.03368    -8.34078
  in kB     -17.06710   -25.28988   -33.80947    -2.16487     4.28607    -5.92494
  external pressure =      -25.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.73 kB
  Total+kin.     2.263      -6.512     -15.940      -2.197       7.499      -5.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.45131084 eV

  energy  without entropy=    -1439.40035108  energy(sigma->0) =    -1439.43432426
 
 d Force =-0.7089432E-01[-0.219E+00, 0.769E-01]  d Energy =-0.7145025E-01 0.556E-03
 d Force =-0.7678981E+01[-0.985E+01,-0.551E+01]  d Ewald  =-0.7679076E+01 0.950E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1142


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.451311  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.052623 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5445: real time    0.6027
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4627.55       4599.00

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5726: real time   15.8932


--------------------------------------- Iteration   4618(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7510: real time    3.7514
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8809: real time    3.9085

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9163319E-01  (-0.6044320E-02)
 number of electron     895.9999784 magnetization 
 augmentation part      199.6878598 magnetization 

  free energy =  -0.143935964575E+04  energy without entropy=  -0.143929971635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4618(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0695
    SETDIJ:  cpu time    0.0241: real time    0.0245
     EDDAV:  cpu time    3.6263: real time    3.6266
       DOS:  cpu time    0.0021: real time    0.0029
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7639: real time    3.7895

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9659452E-02  (-0.1036310E-01)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6834055 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8309
  2.3906  2.3906  1.7028  1.7028  1.5850  1.4415  1.3087  1.3087  1.1625  1.1625
  0.8515  0.8515  0.8198  0.8198  0.8555  0.8555  0.5142  0.5142  0.4172  0.4172
  0.6001  0.5520  0.5520  0.3428  0.3428  0.5410  0.3821  0.3821  0.3262  0.3262
  0.4779  0.4473  0.4473  0.3623  0.3623  0.3958

  free energy =  -0.143936930520E+04  energy without entropy=  -0.143930957422E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4618(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0536: real time    0.0733
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4656: real time    3.4659
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6122: real time    3.6326

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3605466E-03  (-0.5738610E-03)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6823139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8280
  2.3842  2.3842  1.7530  1.7530  1.6193  1.4786  1.3324  1.3324  1.1582  1.1582
  0.8792  0.8792  0.7801  0.7801  0.8146  0.8146  0.6649  0.5033  0.5033  0.4308
  0.4308  0.3128  0.3128  0.5573  0.5573  0.5281  0.5281  0.4949  0.4949  0.3904
  0.3904  0.4490  0.3402  0.3402  0.3682  0.3682  0.3682

  free energy =  -0.143936966574E+04  energy without entropy=  -0.143930986466E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4618(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0748
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.4483: real time    2.4486
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5213: real time    2.5510

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.1538661E-05  (-0.7966939E-04)
 number of electron     895.9999785 magnetization 
 augmentation part      199.6823139 magnetization 

  free energy =  -0.143936966728E+04  energy without entropy=  -0.143930999163E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17071.38344-17346.42101-17250.97330  -264.29748  -360.88804  -262.38393
  Hartree  2559.21335  2495.67142  2492.95486  -213.01303  -306.97301  -209.29538
  E(xc)   -3992.98811 -3988.57282 -3990.14319     2.56398     2.06997     2.12332
  Local    2215.54790  2547.92446  2461.06694   472.56711   664.23683   461.75981
  n-local -2678.21873 -2678.21873 -2678.21873     0.00000     0.00000     0.00000
  augment  1410.82586  1410.82586  1410.82586     0.00000     0.00000     0.00000
  Kinetic 10508.33024 10498.70451 10482.44276    -1.14128     7.52157    -1.19072
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.30440   -35.71779   -47.67628    -3.32068     5.96732    -8.98689
  in kB     -17.26483   -25.37243   -33.86724    -2.35888     4.23893    -6.38391
  external pressure =      -25.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.84 kB
  Total+kin.     2.116      -6.527     -16.122      -2.578       7.310      -5.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.36966728 eV

  energy  without entropy=    -1439.30999163  energy(sigma->0) =    -1439.34977540
 
 d Force =-0.8142240E-01[-0.229E+00, 0.664E-01]  d Energy =-0.8164356E-01 0.221E-03
 d Force =-0.8092203E+01[-0.103E+02,-0.592E+01]  d Ewald  =-0.8092458E+01 0.255E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.369667  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.970980 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5296: real time    0.6262
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4626.84       4601.11

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7187: real time   15.9916


--------------------------------------- Iteration   4619(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0613
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7782: real time    3.7786
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9050: real time    3.9295

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1047389E+00  (-0.6456462E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6887748 magnetization 

  free energy =  -0.143926492683E+04  energy without entropy=  -0.143919808133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4619(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0664
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6040: real time    3.6044
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7430: real time    3.7667

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1048557E-01  (-0.1121486E-01)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6846171 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8291
  2.3669  2.3669  1.8102  1.8102  1.4117  1.4117  1.4859  1.4859  1.1924  1.0805
  1.0805  0.9675  0.9675  0.8487  0.8487  0.6898  0.6898  0.7201  0.6686  0.6686
  0.5068  0.5068  0.4239  0.4239  0.3148  0.3148  0.3892  0.3892  0.4490  0.4490
  0.3097  0.3537  0.3537  0.3515  0.5047  0.4742  0.3929  0.4268  0.4268

  free energy =  -0.143927541240E+04  energy without entropy=  -0.143920865227E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4619(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0717
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4765: real time    3.4768
       DOS:  cpu time    0.0019: real time    0.0632
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6190: real time    3.7043

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3999306E-03  (-0.5974073E-03)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6836736 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8160
  2.1188  2.1188  1.7510  1.7510  1.4538  1.3240  1.3240  1.2545  1.2545  1.0236
  1.0236  0.8967  0.8967  0.8773  0.6603  0.6603  0.5169  0.5169  0.5919  0.5919
  0.5130  0.4565  0.4565  0.3992  0.3992  0.2989  0.2989  0.4258  0.4258  0.3735
  0.3735  0.4340  0.3743  0.3743  0.3509

  free energy =  -0.143927581233E+04  energy without entropy=  -0.143920899634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4619(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1420: real time    0.1632
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2624: real time    2.2651
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4318: real time    2.4561

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3055239E-04  (-0.6533642E-04)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6836736 magnetization 

  free energy =  -0.143927584289E+04  energy without entropy=  -0.143920887230E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5667: real time    0.5670
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17081.69031-17337.32337-17241.30263  -273.65996  -363.09516  -260.91891
  Hartree  2551.31618  2502.58514  2502.93754  -221.57233  -307.52856  -205.80584
  E(xc)   -3992.94340 -3988.60160 -3990.16428     2.50490     1.81787     2.18703
  Local    2234.30115  2532.34053  2441.50167   490.52139   666.95623   455.96666
  n-local -2679.30847 -2679.30847 -2679.30847     0.00000     0.00000     0.00000
  augment  1410.69924  1410.69924  1410.69924     0.00000     0.00000     0.00000
  Kinetic 10508.34193 10499.39285 10483.48704    -1.27361     7.78835    -1.00520
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.91515   -35.84716   -47.78138    -3.47961     5.93874    -9.57627
  in kB     -17.69868   -25.46432   -33.94189    -2.47177     4.21863    -6.80258
  external pressure =      -25.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.05 kB
  Total+kin.     1.685      -6.528     -16.299      -2.871       7.122      -5.932


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.27584289 eV

  energy  without entropy=    -1439.20887230  energy(sigma->0) =    -1439.25351936
 
 d Force =-0.9335607E-01[-0.241E+00, 0.543E-01]  d Energy =-0.9382440E-01 0.468E-03
 d Force =-0.8461335E+01[-0.106E+02,-0.629E+01]  d Ewald  =-0.8461748E+01 0.413E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1212


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0118

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.275843  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.877155 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5219: real time    0.5881
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36875.25 KBytes
  max/ min on nodes  :       4620.80       4598.72

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6417: real time   15.9700


--------------------------------------- Iteration   4620(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8193: real time    3.8197
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9463: real time    3.9716

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1187648E+00  (-0.6976612E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6871452 magnetization 

  free energy =  -0.143915704756E+04  energy without entropy=  -0.143908544185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4620(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0764: real time    0.1054
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6461: real time    3.6464
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8154: real time    3.8459

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1095748E-01  (-0.1169557E-01)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6867444 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8172
  2.2047  1.9518  1.7870  1.7870  1.5877  1.5877  1.2482  1.2482  1.2695  1.0356
  1.0356  0.9426  0.9426  0.9006  0.7399  0.7399  0.5827  0.5827  0.5722  0.5722
  0.4116  0.4116  0.3047  0.3047  0.4253  0.4253  0.4768  0.4768  0.3929  0.3929
  0.3389  0.3846  0.3846  0.3798  0.4701  0.4701  0.4686

  free energy =  -0.143916800503E+04  energy without entropy=  -0.143909625794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4620(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0807
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4506: real time    3.4509
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5988: real time    3.6274

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3779729E-03  (-0.6297058E-03)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6865577 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8177
  2.1979  1.9956  1.8977  1.8977  1.6220  1.4118  1.4118  1.2985  1.2985  1.0492
  1.0492  0.9369  0.9369  0.8709  0.7420  0.7420  0.6112  0.6112  0.5683  0.5683
  0.5029  0.5029  0.4090  0.4090  0.4447  0.4447  0.3107  0.3107  0.4388  0.4388
  0.4894  0.4689  0.3964  0.3964  0.3291  0.3291  0.3540  0.3807

  free energy =  -0.143916838301E+04  energy without entropy=  -0.143909679641E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4620(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.1363
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3839: real time    2.3844
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4608: real time    2.5499

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5358597E-06  (-0.7047845E-04)
 number of electron     895.9999698 magnetization 
 augmentation part      199.6865577 magnetization 

  free energy =  -0.143916838354E+04  energy without entropy=  -0.143909670191E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.25262-17326.26301-17231.02732  -282.72241  -365.17575  -258.58591
  Hartree  2542.74355  2510.41023  2512.63029  -229.64368  -308.35627  -201.92996
  E(xc)   -3992.85987 -3988.63808 -3990.19282     2.42888     1.56827     2.24226
  Local    2255.88624  2513.87024  2421.69328   507.74308   670.01596   449.13257
  n-local -2680.30799 -2680.30799 -2680.30799     0.00000     0.00000     0.00000
  augment  1410.57683  1410.57683  1410.57683     0.00000     0.00000     0.00000
  Kinetic 10508.17274 10500.16562 10484.60440    -1.36169     7.89206    -0.87640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.67260   -35.81764   -47.65480    -3.55582     5.94427   -10.01745
  in kB     -18.23675   -25.44335   -33.85198    -2.52590     4.22256    -7.11598
  external pressure =      -25.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.19 kB
  Total+kin.     1.102      -6.393     -16.287      -3.097       6.936      -6.090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.16838354 eV

  energy  without entropy=    -1439.09670191  energy(sigma->0) =    -1439.14448967
 
 d Force =-0.1065773E+00[-0.254E+00, 0.412E-01]  d Energy =-0.1074593E+00 0.882E-03
 d Force =-0.8773430E+01[-0.109E+02,-0.661E+01]  d Ewald  =-0.8773970E+01 0.540E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.168384  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.769696 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5208: real time    0.5778
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36880.17 KBytes
  max/ min on nodes  :       4618.55       4597.73

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7598: real time   16.0725


--------------------------------------- Iteration   4621(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7863: real time    3.7866
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9141: real time    3.9462

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1335805E+00  (-0.7174189E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.6954116 magnetization 

  free energy =  -0.143903480249E+04  energy without entropy=  -0.143896027505E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4621(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0950
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6706: real time    3.6710
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8068: real time    3.8609

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1055862E-01  (-0.1114485E-01)
 number of electron     895.9999826 magnetization 
 augmentation part      199.6928385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2860  1.9078  1.9078  1.7386  1.4327  1.4327  1.3427  1.3427  1.0712  1.0712
  0.8238  0.8238  0.8521  0.8521  0.6433  0.6433  0.4884  0.4884  0.5915  0.3934
  0.3934  0.5099  0.5099  0.3104  0.3104  0.4049  0.4049  0.3063  0.4581  0.4581
  0.4297  0.4297  0.3868  0.3868  0.4524

  free energy =  -0.143904536111E+04  energy without entropy=  -0.143897109876E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4621(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0647
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4983: real time    3.4986
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6296: real time    3.6587

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4149381E-03  (-0.5937915E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      199.6921557 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2939  1.9832  1.9832  1.7434  1.4102  1.4102  1.3580  1.3580  1.0496  1.0496
  0.9064  0.9064  0.8412  0.8412  0.6388  0.6388  0.4796  0.4796  0.5456  0.5456
  0.3998  0.3998  0.3033  0.3033  0.4078  0.4078  0.5321  0.4803  0.4803  0.3526
  0.3526  0.4518  0.4518  0.3817  0.4563  0.4219

  free energy =  -0.143904577605E+04  energy without entropy=  -0.143897138254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4621(   4)  ---------------------------------------


    POTLOK:  cpu time    0.1152: real time    0.1323
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3103: real time    2.3106
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4530: real time    2.4706

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1696288E-04  (-0.6714347E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      199.6921557 magnetization 

  free energy =  -0.143904579301E+04  energy without entropy=  -0.143897155358E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0756: real time    0.0756
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.2066: real time    0.2066
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17108.97397-17313.31582-17220.23508  -291.36536  -367.00201  -255.27297
  Hartree  2533.56302  2519.37177  2522.79349  -237.48972  -309.24290  -197.94863
  E(xc)   -3992.72531 -3988.66956 -3990.22548     2.33514     1.32741     2.27822
  Local    2280.29226  2492.45678  2400.99544   524.34926   673.04932   441.43977
  n-local -2681.21796 -2681.21796 -2681.21796     0.00000     0.00000     0.00000
  augment  1410.48835  1410.48835  1410.48835     0.00000     0.00000     0.00000
  Kinetic 10507.81916 10500.96562 10485.77428    -1.40428     7.85909    -0.80214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.38593   -35.55231   -47.25845    -3.57495     5.99091   -10.30576
  in kB     -18.74346   -25.25487   -33.57042    -2.53950     4.25569    -7.32078
  external pressure =      -25.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.21 kB
  Total+kin.     0.503      -6.070     -16.059      -3.273       6.761      -6.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.04579301 eV

  energy  without entropy=    -1438.97155358  energy(sigma->0) =    -1439.02104653
 
 d Force =-0.1217340E+00[-0.270E+00, 0.267E-01]  d Energy =-0.1225905E+00 0.857E-03
 d Force =-0.9017309E+01[-0.112E+02,-0.686E+01]  d Ewald  =-0.9017956E+01 0.647E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1123


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.045793  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.647106 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5293: real time    0.6081
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36877.78 KBytes
  max/ min on nodes  :       4619.25       4597.59

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7711: real time   16.1475


--------------------------------------- Iteration   4622(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0637
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7810: real time    3.7813
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9076: real time    3.9344

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1494291E+00  (-0.5782333E-02)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6999174 magnetization 

  free energy =  -0.143889634699E+04  energy without entropy=  -0.143882230179E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4622(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0695
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6457: real time    3.6461
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7811: real time    3.8103

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9544478E-02  (-0.1023706E-01)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6969561 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.3054  2.0007  2.0007  1.7497  1.4350  1.4350  1.1948  1.1948  1.1558  1.1558
  1.0309  1.0309  0.9776  0.9776  0.6560  0.6560  0.6667  0.6667  0.4969  0.4969
  0.2762  0.2762  0.4319  0.4319  0.3656  0.3656  0.4960  0.4960  0.3394  0.5097
  0.4062  0.4062  0.4585  0.4585  0.3962  0.3962  0.4339  0.4339

  free energy =  -0.143890589147E+04  energy without entropy=  -0.143883176554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4622(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0638
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4623: real time    3.4626
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.5929: real time    3.6214

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3524828E-03  (-0.5557538E-03)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6961840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.4005  2.0186  2.0186  1.7752  1.4271  1.4271  1.2319  1.2319  1.2823  1.2823
  0.9805  0.9805  0.8695  0.8695  0.7456  0.7456  0.5754  0.5754  0.6697  0.6697
  0.2807  0.2807  0.4558  0.4558  0.3768  0.3768  0.5006  0.5006  0.4227  0.4227
  0.3639  0.3639  0.3502  0.4636  0.4636  0.4731  0.3851  0.4386  0.4129

  free energy =  -0.143890624395E+04  energy without entropy=  -0.143883207264E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4622(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0832
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1882: real time    2.1885
       DOS:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2680: real time    2.3006

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2402214E-04  (-0.5860383E-04)
 number of electron     895.9999806 magnetization 
 augmentation part      199.6961840 magnetization 

  free energy =  -0.143890626797E+04  energy without entropy=  -0.143883212249E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0614: real time    0.0614
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5556: real time    0.5559
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.69176-17298.59298-17209.05292  -299.46117  -368.45714  -250.89739
  Hartree  2523.69855  2529.27791  2532.82226  -244.77030  -310.21293  -193.67089
  E(xc)   -3992.55977 -3988.70553 -3990.26520     2.22600     1.09779     2.29330
  Local    2307.31796  2468.34505  2380.14012   539.91201   675.94854   432.58644
  n-local -2681.99438 -2681.99438 -2681.99438     0.00000     0.00000     0.00000
  augment  1410.39447  1410.39447  1410.39447     0.00000     0.00000     0.00000
  Kinetic 10507.35096 10501.73399 10486.89425    -1.39105     7.74686    -0.82391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.11544   -35.17296   -46.69288    -3.48451     6.12312   -10.51246
  in kB     -19.26168   -24.98540   -33.16867    -2.47525     4.34961    -7.46761
  external pressure =      -25.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.16 kB
  Total+kin.    -0.152      -5.646     -15.686      -3.361       6.634      -6.211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.90626797 eV

  energy  without entropy=    -1438.83212249  energy(sigma->0) =    -1438.88155281
 
 d Force =-0.1388750E+00[-0.288E+00, 0.978E-02]  d Energy =-0.1395250E+00 0.650E-03
 d Force =-0.9186572E+01[-0.113E+02,-0.703E+01]  d Ewald  =-0.9187232E+01 0.660E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1631


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.906268  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.507581 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5303: real time    0.6641
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4620.38       4592.95

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4846: real time   15.9646


--------------------------------------- Iteration   4623(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8060: real time    3.8085
       DOS:  cpu time    0.0018: real time    0.0064
    CHARGE:  cpu time    0.0568: real time    0.0863
    MIXING:  cpu time    0.0024: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time    3.9314: real time    4.0158

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1665685E+00  (-0.5024109E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.7013644 magnetization 

  free energy =  -0.143873967546E+04  energy without entropy=  -0.143866858534E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4623(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0901
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6647: real time    3.6650
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8498

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8896747E-02  (-0.9573673E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.6981254 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.3337  1.9918  1.9918  1.9385  1.6055  1.3699  1.3699  1.0826  1.0826  0.8963
  0.8963  0.9475  0.9475  0.8003  0.6611  0.6611  0.7029  0.4744  0.4744  0.5144
  0.5144  0.3793  0.3793  0.4668  0.4668  0.3321  0.3321  0.3065  0.3065  0.4662
  0.4662  0.3933  0.3933  0.4207  0.3801  0.3923

  free energy =  -0.143874857220E+04  energy without entropy=  -0.143867756710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4623(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0839
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.4631: real time    3.4634
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6070: real time    3.6397

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3391208E-03  (-0.5053844E-03)
 number of electron     895.9999699 magnetization 
 augmentation part      199.6981934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8121
  2.3045  1.9909  1.9909  1.9683  1.6427  1.4146  1.4146  1.1256  1.1256  0.8566
  0.8566  0.9800  0.9800  0.8759  0.7343  0.7343  0.6645  0.5329  0.5329  0.5290
  0.5290  0.3587  0.3587  0.4335  0.4335  0.3263  0.3263  0.4838  0.4838  0.4116
  0.4116  0.3044  0.3258  0.4202  0.4202  0.3665  0.3985

  free energy =  -0.143874891132E+04  energy without entropy=  -0.143867798784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4623(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0635
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2504: real time    2.2506
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3206: real time    2.3415

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1306817E-04  (-0.6000198E-04)
 number of electron     895.9999699 magnetization 
 augmentation part      199.6981934 magnetization 

  free energy =  -0.143874892439E+04  energy without entropy=  -0.143867795643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5596: real time    0.5599
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.18242-17282.23998-17197.64006  -306.87381  -369.44093  -245.40885
  Hartree  2513.22771  2539.73628  2542.47894  -251.58756  -311.01793  -189.00651
  E(xc)   -3992.37850 -3988.75617 -3990.32123     2.10160     0.87987     2.28688
  Local    2336.52446  2441.97224  2359.41978   554.38021   678.30440   422.45966
  n-local -2682.59184 -2682.59184 -2682.59184     0.00000     0.00000     0.00000
  augment  1410.25954  1410.25954  1410.25954     0.00000     0.00000     0.00000
  Kinetic 10506.84114 10502.43559 10487.97034    -1.32746     7.61627    -0.95191
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.93140   -34.81582   -46.05601    -3.30703     6.34167   -10.62073
  in kB     -19.84130   -24.73170   -32.71627    -2.34917     4.50486    -7.54453
  external pressure =      -25.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.12 kB
  Total+kin.    -0.912      -5.219     -15.239      -3.375       6.560      -6.222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.74892439 eV

  energy  without entropy=    -1438.67795643  energy(sigma->0) =    -1438.72526840
 
 d Force =-0.1571040E+00[-0.306E+00,-0.833E-02]  d Energy =-0.1573436E+00 0.240E-03
 d Force =-0.9274408E+01[-0.114E+02,-0.713E+01]  d Ewald  =-0.9275014E+01 0.606E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1286


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.748924  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.350237 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5260: real time    0.6634
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4623.05       4595.06

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6078: real time   16.0804


--------------------------------------- Iteration   4624(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0628
    SETDIJ:  cpu time    0.0239: real time    0.0240
     EDDAV:  cpu time    3.7982: real time    3.7985
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9232: real time    3.9494

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1850279E+00  (-0.5540341E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.7007893 magnetization 

  free energy =  -0.143856388339E+04  energy without entropy=  -0.143849954046E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4624(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0748
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6725: real time    3.6728
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.8030: real time    3.8435

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8997357E-02  (-0.9627939E-02)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6950036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.3219  2.0581  2.0581  1.9946  1.5710  1.5710  1.4260  1.1828  1.1828  1.1190
  0.8987  0.8987  0.9082  0.9082  0.7640  0.7640  0.6447  0.6447  0.5784  0.5784
  0.2152  0.5137  0.5137  0.3871  0.3871  0.3207  0.3207  0.3027  0.4373  0.4373
  0.3950  0.3950  0.4807  0.4807  0.4218  0.4218  0.3467  0.4315  0.3758

  free energy =  -0.143857288075E+04  energy without entropy=  -0.143850848745E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4624(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0643
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3696: real time    3.3699
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5080: real time    3.5290

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3246043E-03  (-0.4901068E-03)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6971940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8197
  2.3201  2.0261  2.0261  1.9258  1.5528  1.5528  1.2123  1.2123  1.0421  1.0421
  1.1089  0.8572  0.8572  0.7547  0.7547  0.5670  0.5670  0.4222  0.4222  0.2239
  0.5705  0.5128  0.5128  0.2945  0.4360  0.4360  0.3969  0.3969  0.3460  0.3460
  0.4170  0.4170  0.4176  0.3608  0.3824

  free energy =  -0.143857320535E+04  energy without entropy=  -0.143850895561E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4624(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0622
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3332: real time    2.3335
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4046: real time    2.4236

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2041397E-04  (-0.6353507E-04)
 number of electron     895.9999744 magnetization 
 augmentation part      199.6971940 magnetization 

  free energy =  -0.143857322577E+04  energy without entropy=  -0.143850902239E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5545: real time    0.5552
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17164.16626-17264.43296-17186.18453  -313.46521  -369.87190  -238.79406
  Hartree  2502.11606  2550.79818  2551.99414  -257.76594  -311.35429  -184.07550
  E(xc)   -3992.19358 -3988.82558 -3990.39906     1.96322     0.67686     2.25988
  Local    2367.69267  2413.49026  2338.78327   567.43283   679.69042   411.17023
  n-local -2683.01323 -2683.01323 -2683.01323     0.00000     0.00000     0.00000
  augment  1410.07222  1410.07222  1410.07222     0.00000     0.00000     0.00000
  Kinetic 10506.33208 10503.00644 10488.93461    -1.21212     7.50000    -1.18455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.79152   -34.53615   -45.44405    -3.04722     6.64109   -10.62400
  in kB     -20.45229   -24.53303   -32.28156    -2.16461     4.71755    -7.54684
  external pressure =      -25.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.12 kB
  Total+kin.    -1.742      -4.830     -14.789      -3.318       6.540      -6.194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.57322577 eV

  energy  without entropy=    -1438.50902239  energy(sigma->0) =    -1438.55182464
 
 d Force =-0.1753839E+00[-0.324E+00,-0.271E-01]  d Energy =-0.1756986E+00 0.315E-03
 d Force =-0.9277889E+01[-0.114E+02,-0.714E+01]  d Ewald  =-0.9278366E+01 0.477E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0995


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.573226  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.174538 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5293: real time    0.6084
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36874.27 KBytes
  max/ min on nodes  :       4623.19       4590.56

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5756: real time   15.8272


--------------------------------------- Iteration   4625(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0915
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7177: real time    3.7181
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8442: real time    3.9001

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2030013E+00  (-0.5748799E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6972822 magnetization 

  free energy =  -0.143837020407E+04  energy without entropy=  -0.143831568162E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4625(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0640
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6710: real time    3.6714
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8299

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8446342E-02  (-0.9133386E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6963289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8156
  2.2620  2.0326  2.0326  1.9019  1.7979  1.3389  1.3389  1.1761  1.1761  1.0915
  1.0915  0.9190  0.9190  0.7780  0.7780  0.6159  0.6159  0.5125  0.5125  0.5823
  0.2222  0.3805  0.3805  0.3988  0.3988  0.3252  0.3252  0.3306  0.3306  0.4892
  0.4892  0.4599  0.4599  0.4166  0.4166  0.4404  0.4404

  free energy =  -0.143837865041E+04  energy without entropy=  -0.143832409181E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4625(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0608
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3423: real time    3.3426
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4787: real time    3.4979

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3231431E-03  (-0.4687182E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6982858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.2762  2.0363  2.0363  1.8969  1.8285  1.3230  1.3230  1.1835  1.1835  1.1124
  1.1124  0.9417  0.9417  0.7895  0.7895  0.6456  0.6456  0.5286  0.5286  0.4084
  0.4084  0.2379  0.5668  0.4720  0.4720  0.5162  0.5162  0.3964  0.3964  0.3251
  0.3251  0.3307  0.3307  0.3961  0.3961  0.4106  0.4106  0.4386

  free energy =  -0.143837897356E+04  energy without entropy=  -0.143832449878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4625(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0626
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1636: real time    2.1638
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2315: real time    2.2544

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3001530E-04  (-0.4794995E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6982858 magnetization 

  free energy =  -0.143837900357E+04  energy without entropy=  -0.143832460641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5535: real time    0.5538
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.31116-17245.37741-17174.89388  -319.09769  -369.69202  -231.07584
  Hartree  2491.08608  2562.85865  2560.85490  -263.05579  -311.63302  -178.68992
  E(xc)   -3991.98546 -3988.88336 -3990.46970     1.81778     0.48879     2.21471
  Local    2399.93337  2382.88692  2319.14960   578.67205   680.42780   398.58526
  n-local -2683.33559 -2683.33559 -2683.33559     0.00000     0.00000     0.00000
  augment  1409.91883  1409.91883  1409.91883     0.00000     0.00000     0.00000
  Kinetic 10505.92017 10503.44511 10489.86978    -1.07205     7.43593    -1.51216
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.40524   -34.11833   -44.53754    -2.73570     7.02748   -10.47795
  in kB     -20.88825   -24.23624   -31.63761    -1.94333     4.99203    -7.44310
  external pressure =      -25.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.96 kB
  Total+kin.    -2.431      -4.329     -14.109      -3.212       6.583      -6.097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.37900357 eV

  energy  without entropy=    -1438.32460641  energy(sigma->0) =    -1438.36087118
 
 d Force =-0.1936792E+00[-0.342E+00,-0.451E-01]  d Energy =-0.1942222E+00 0.543E-03
 d Force =-0.9201127E+01[-0.113E+02,-0.706E+01]  d Ewald  =-0.9201397E+01 0.270E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1146


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.379004  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.980316 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5368: real time    0.6263
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4623.05       4585.78

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2949: real time   15.6462


--------------------------------------- Iteration   4626(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0950
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7879: real time    3.7885
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    3.9122: real time    4.0623

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2224628E+00  (-0.6425963E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.7014834 magnetization 

  free energy =  -0.143815651081E+04  energy without entropy=  -0.143811399476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4626(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0564: real time    0.1760
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6521: real time    3.6524
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8352

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9234336E-02  (-0.9835894E-02)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6987323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.2753  2.0050  2.0050  1.9715  1.7407  1.2971  1.1020  1.1020  0.9840  0.9840
  0.9947  0.9310  0.9310  0.8484  0.7616  0.7616  0.4664  0.4664  0.6258  0.4916
  0.4916  0.4048  0.4048  0.3028  0.3028  0.2924  0.3532  0.3532  0.5116  0.4218
  0.4218  0.3706  0.4105  0.4105  0.4331

  free energy =  -0.143816574514E+04  energy without entropy=  -0.143812325520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4626(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0655
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3737: real time    3.3746
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5117: real time    3.5346

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3813302E-03  (-0.5166673E-03)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6998333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.2967  1.9985  1.9985  1.9876  1.7350  1.4552  1.4552  0.9925  0.9925  0.9552
  0.9552  0.9596  0.9596  0.7810  0.7810  0.6746  0.6746  0.5572  0.5572  0.4255
  0.4255  0.4285  0.4285  0.2885  0.3020  0.3020  0.3377  0.3377  0.4814  0.4814
  0.4753  0.4270  0.4270  0.4334  0.3748  0.3914

  free energy =  -0.143816612647E+04  energy without entropy=  -0.143812362438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4626(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0651
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2734: real time    2.2737
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3457: real time    2.3675

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3505639E-04  (-0.5283840E-04)
 number of electron     895.9999897 magnetization 
 augmentation part      199.6998333 magnetization 

  free energy =  -0.143816616153E+04  energy without entropy=  -0.143812361644E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0362: real time    0.0363
    FORNL :  cpu time    0.5612: real time    0.5631
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17207.23847-17225.30297-17163.98942  -323.64111  -368.86632  -222.31350
  Hartree  2479.92408  2575.45170  2569.42617  -267.49232  -311.56174  -173.03578
  E(xc)   -3991.76697 -3988.93705 -3990.54118     1.66803     0.31973     2.15235
  Local    2433.04584  2350.86715  2300.30524   587.98396   680.16746   384.89849
  n-local -2683.59388 -2683.59388 -2683.59388     0.00000     0.00000     0.00000
  augment  1409.77606  1409.77606  1409.77606     0.00000     0.00000     0.00000
  Kinetic 10505.63092 10503.72929 10490.79570    -0.91624     7.44751    -1.90658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.85390   -33.64119   -43.45280    -2.39768     7.50663   -10.20502
  in kB     -21.20696   -23.89729   -30.86705    -1.70321     5.33240    -7.24922
  external pressure =      -25.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -6.70 kB
  Total+kin.    -3.033      -3.774     -13.284      -3.074       6.698      -5.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.16616153 eV

  energy  without entropy=    -1438.12361644  energy(sigma->0) =    -1438.15197983
 
 d Force =-0.2122803E+00[-0.361E+00,-0.637E-01]  d Energy =-0.2128420E+00 0.562E-03
 d Force =-0.9051198E+01[-0.112E+02,-0.691E+01]  d Ewald  =-0.9051245E+01 0.473E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1345


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0196

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.166162  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.767474 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5323: real time    0.7596
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36866.25 KBytes
  max/ min on nodes  :       4621.64       4584.80

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5118: real time   16.1268


--------------------------------------- Iteration   4627(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0853
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7156: real time    3.7160
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8433: real time    3.8910

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2379190E+00  (-0.4266101E-02)
 number of electron     895.9999756 magnetization 
 augmentation part      199.7033257 magnetization 

  free energy =  -0.143792820744E+04  energy without entropy=  -0.143789748165E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4627(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0746
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6557: real time    3.6561
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8275

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6615332E-02  (-0.7250992E-02)
 number of electron     895.9999756 magnetization 
 augmentation part      199.6985326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8216
  2.2899  2.0946  1.9870  1.9870  1.7545  1.4754  1.4754  1.1906  1.0497  1.0497
  0.9680  0.9680  0.8357  0.8357  0.7898  0.7898  0.6592  0.6592  0.4490  0.4490
  0.6167  0.4941  0.4941  0.2848  0.2848  0.3274  0.3274  0.4094  0.4094  0.5078
  0.4907  0.4592  0.4592  0.3477  0.3578  0.3700  0.4106  0.4106

  free energy =  -0.143793482277E+04  energy without entropy=  -0.143790400913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4627(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0847
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3372: real time    3.3375
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4758: real time    3.5159

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2816390E-03  (-0.3560585E-03)
 number of electron     895.9999756 magnetization 
 augmentation part      199.6994708 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8207
  2.2975  2.1123  1.9893  1.9893  1.7950  1.4757  1.4757  1.3637  1.0871  1.0871
  0.9673  0.9673  0.8502  0.8502  0.7717  0.7717  0.6419  0.6419  0.6155  0.4512
  0.4512  0.5542  0.5542  0.4683  0.4683  0.3316  0.3316  0.4087  0.4087  0.2986
  0.2986  0.2852  0.4995  0.4483  0.4483  0.3513  0.3834  0.4067  0.4067

  free energy =  -0.143793510441E+04  energy without entropy=  -0.143790431135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4627(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0647
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1073: real time    2.1075
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1784: real time    2.2003

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2164177E-04  (-0.3762067E-04)
 number of electron     895.9999756 magnetization 
 augmentation part      199.6994708 magnetization 

  free energy =  -0.143793512605E+04  energy without entropy=  -0.143790431189E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5562: real time    0.5564
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.53626-17204.46137-17153.69739  -326.97599  -367.38180  -212.59664
  Hartree  2468.61480  2588.31051  2577.08354  -270.91447  -311.07958  -167.07188
  E(xc)   -3991.55584 -3989.00054 -3990.63013     1.51891     0.17027     2.07481
  Local    2466.50773  2317.79821  2282.94995   595.09204   678.76662   370.13449
  n-local -2683.75481 -2683.75481 -2683.75481     0.00000     0.00000     0.00000
  augment  1409.60271  1409.60271  1409.60271     0.00000     0.00000     0.00000
  Kinetic 10505.45363 10503.80851 10491.72580    -0.74928     7.54094    -2.34691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.29951   -33.32825   -42.35181    -2.02879     8.01646    -9.80613
  in kB     -21.52351   -23.67499   -30.08495    -1.44117     5.69456    -6.96587
  external pressure =      -25.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -6.47 kB
  Total+kin.    -3.656      -3.328     -12.433      -2.899       6.844      -5.742


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.93512605 eV

  energy  without entropy=    -1437.90431189  energy(sigma->0) =    -1437.92485466
 
 d Force =-0.2305545E+00[-0.379E+00,-0.819E-01]  d Energy =-0.2310355E+00 0.481E-03
 d Force =-0.8836229E+01[-0.110E+02,-0.670E+01]  d Ewald  =-0.8836009E+01-0.219E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.2201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.935126  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.536439 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5427: real time    0.6543
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4621.92       4584.52

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.2900: real time   15.7796


--------------------------------------- Iteration   4628(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0680
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7984: real time    3.7988
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9300: real time    3.9577

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2552708E+00  (-0.4012188E-02)
 number of electron     895.9999516 magnetization 
 augmentation part      199.6993917 magnetization 

  free energy =  -0.143767983361E+04  energy without entropy=  -0.143765785526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4628(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0880
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6191: real time    3.6197
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7630: real time    3.8018

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6808170E-02  (-0.7414380E-02)
 number of electron     895.9999516 magnetization 
 augmentation part      199.6984490 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2584  2.0733  1.6759  1.6759  1.6489  1.4993  1.4993  1.0977  1.0977  1.0418
  1.0418  0.8886  0.8886  0.6297  0.6297  0.5061  0.5061  0.6500  0.6500  0.3891
  0.3891  0.3669  0.3669  0.4548  0.4548  0.5345  0.5050  0.5050  0.2904  0.2904
  0.4087  0.4087  0.3863  0.3863  0.3354  0.3122

  free energy =  -0.143768664178E+04  energy without entropy=  -0.143766490934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4628(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0571: real time    0.0889
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.4269: real time    3.4272
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5789: real time    3.6116

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2596449E-03  (-0.3668577E-03)
 number of electron     895.9999516 magnetization 
 augmentation part      199.6993563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.2630  2.0718  1.6766  1.6435  1.6435  1.5632  1.5632  1.0901  1.0901  1.0964
  1.0964  0.9168  0.9168  0.6312  0.6312  0.6715  0.6715  0.5011  0.5011  0.3912
  0.3912  0.5361  0.5361  0.5380  0.4736  0.4736  0.4126  0.4126  0.3569  0.3569
  0.2923  0.2923  0.2914  0.4443  0.3450  0.3635  0.4047

  free energy =  -0.143768690143E+04  energy without entropy=  -0.143766509992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4628(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0690
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.0870: real time    2.0872
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1511: real time    2.1857

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1503038E-04  (-0.3268293E-04)
 number of electron     895.9999516 magnetization 
 augmentation part      199.6993563 magnetization 

  free energy =  -0.143768691646E+04  energy without entropy=  -0.143766516009E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.76892-17183.11906-17144.24241  -328.99956  -365.24478  -202.04070
  Hartree  2457.74574  2601.22716  2583.94386  -273.21789  -310.15558  -160.78336
  E(xc)   -3991.34931 -3989.06513 -3990.73213     1.37296     0.04285     1.98389
  Local    2499.34693  2284.22802  2267.20266   599.74383   676.19423   354.34746
  n-local -2683.87039 -2683.87039 -2683.87039     0.00000     0.00000     0.00000
  augment  1409.41804  1409.41804  1409.41804     0.00000     0.00000     0.00000
  Kinetic 10505.39388 10503.68272 10492.72248    -0.58126     7.72835    -2.78630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.71551   -33.13012   -41.18937    -1.68192     8.56507    -9.27901
  in kB     -21.81902   -23.53425   -29.25921    -1.19477     6.08427    -6.59142
  external pressure =      -24.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -6.25 kB
  Total+kin.    -4.275      -2.958     -11.525      -2.725       7.032      -5.478


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.68691646 eV

  energy  without entropy=    -1437.66516009  energy(sigma->0) =    -1437.67966434
 
 d Force =-0.2478078E+00[-0.396E+00,-0.994E-01]  d Energy =-0.2482096E+00 0.402E-03
 d Force =-0.8565351E+01[-0.107E+02,-0.642E+01]  d Ewald  =-0.8564889E+01-0.462E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1843


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.686916  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.288229 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5461: real time    0.6815
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4624.73       4583.25

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3924: real time   15.8334


--------------------------------------- Iteration   4629(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0899
    SETDIJ:  cpu time    0.0255: real time    0.0268
     EDDAV:  cpu time    3.7136: real time    3.7145
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8435: real time    3.8950

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2692578E+00  (-0.4237336E-02)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7012089 magnetization 

  free energy =  -0.143741764360E+04  energy without entropy=  -0.143740042726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4629(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0330: real time    0.0719
    SETDIJ:  cpu time    0.0257: real time    0.0264
     EDDAV:  cpu time    3.6822: real time    3.6825
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8098: real time    3.8506

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5748297E-02  (-0.6388127E-02)
 number of electron     895.9999346 magnetization 
 augmentation part      199.6988092 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  2.2778  2.0539  1.8430  1.8430  1.8069  1.4998  1.2981  1.2981  1.2104  1.2104
  0.9699  0.9699  0.9357  0.7963  0.5157  0.5157  0.6399  0.6399  0.5985  0.5985
  0.4046  0.4046  0.5744  0.5744  0.5134  0.5134  0.2854  0.2854  0.3410  0.3410
  0.4331  0.4331  0.4919  0.3305  0.3403  0.4209  0.4209  0.3638  0.3922

  free energy =  -0.143742339190E+04  energy without entropy=  -0.143740638639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4629(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0764
    SETDIJ:  cpu time    0.0259: real time    0.0263
     EDDAV:  cpu time    3.2926: real time    3.2929
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4239: real time    3.4646

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2169864E-03  (-0.3308157E-03)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7001007 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2120  2.2120  1.9129  1.9129  1.6056  1.4174  1.2291  1.1676  1.1676  0.9620
  0.9620  0.7837  0.7495  0.7495  0.5912  0.5912  0.4995  0.4995  0.4373  0.4373
  0.5974  0.5586  0.3223  0.3223  0.3745  0.3745  0.4204  0.4204  0.3173  0.3173
  0.3741  0.3741  0.4551  0.3993  0.3993

  free energy =  -0.143742360888E+04  energy without entropy=  -0.143740641060E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4629(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0327: real time    0.0725
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.0750: real time    2.0752
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1353: real time    2.1756

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1000749E-04  (-0.3599012E-04)
 number of electron     895.9999346 magnetization 
 augmentation part      199.7001007 magnetization 

  free energy =  -0.143742361889E+04  energy without entropy=  -0.143740646360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5722: real time    0.5725
    STRESS:  cpu time    0.2058: real time    0.2058
    FORCOR:  cpu time    0.0659: real time    0.0749
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17273.48927-17161.55131-17135.84015  -329.63069  -362.47935  -190.77963
  Hartree  2447.42401  2614.19818  2589.90263  -274.26401  -308.85385  -154.21290
  E(xc)   -3991.14097 -3989.12577 -3990.83621     1.23475    -0.06342     1.88540
  Local    2531.09540  2250.49193  2253.45479   601.71729   672.50204   337.70463
  n-local -2683.94017 -2683.94017 -2683.94017     0.00000     0.00000     0.00000
  augment  1409.24213  1409.24213  1409.24213     0.00000     0.00000     0.00000
  Kinetic 10505.45427 10503.39588 10493.79828    -0.39791     7.99928    -3.22411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.98608   -32.92060   -39.85018    -1.34058     9.10470    -8.62662
  in kB     -22.01122   -23.38542   -28.30790    -0.95229     6.46760    -6.12799
  external pressure =      -24.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -5.95 kB
  Total+kin.    -4.800      -2.580     -10.481      -2.540       7.228      -5.155


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.42361889 eV

  energy  without entropy=    -1437.40646360  energy(sigma->0) =    -1437.41790046
 
 d Force =-0.2627969E+00[-0.410E+00,-0.115E+00]  d Energy =-0.2632976E+00 0.501E-03
 d Force =-0.8250304E+01[-0.104E+02,-0.609E+01]  d Ewald  =-0.8249648E+01-0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.423619  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.024931 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5371: real time    0.9313
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4625.16       4583.81

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2163: real time   15.8941


--------------------------------------- Iteration   4630(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.1185
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7579: real time    3.7582
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8854: real time    3.9678

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2809497E+00  (-0.4204014E-02)
 number of electron     895.9999361 magnetization 
 augmentation part      199.7021160 magnetization 

  free energy =  -0.143714265915E+04  energy without entropy=  -0.143712531925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4630(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0861
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6510: real time    3.6514
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8035: real time    3.8316

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6008696E-02  (-0.6677311E-02)
 number of electron     895.9999361 magnetization 
 augmentation part      199.7003956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.2171  2.2171  1.9034  1.9034  1.6606  1.3009  1.3009  1.2980  1.2980  0.9396
  0.9396  0.9160  0.9160  0.7663  0.5000  0.5000  0.5968  0.5968  0.3948  0.3948
  0.5351  0.5351  0.5617  0.5617  0.3251  0.3251  0.4265  0.4265  0.4723  0.3890
  0.3890  0.3044  0.3531  0.3531  0.3480  0.3977  0.3977

  free energy =  -0.143714866785E+04  energy without entropy=  -0.143713156356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4630(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0707: real time    0.1085
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3637: real time    3.3640
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5292: real time    3.5716

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2220221E-03  (-0.3300818E-03)
 number of electron     895.9999361 magnetization 
 augmentation part      199.7013132 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.2572  2.2572  1.8728  1.8728  1.7021  1.3143  1.3143  1.3058  1.3058  0.9318
  0.9318  0.9671  0.9671  0.8012  0.8012  0.5907  0.5907  0.5100  0.5100  0.3952
  0.3952  0.6051  0.4240  0.4240  0.5212  0.5212  0.4344  0.4344  0.3257  0.3257
  0.3103  0.3875  0.3875  0.3641  0.3641  0.3467  0.4102  0.4102

  free energy =  -0.143714888987E+04  energy without entropy=  -0.143713168797E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4630(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0700
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.0785: real time    2.0787
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1563: real time    2.1730

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.1831994E-04  (-0.3198831E-04)
 number of electron     895.9999361 magnetization 
 augmentation part      199.7013132 magnetization 

  free energy =  -0.143714890819E+04  energy without entropy=  -0.143713165269E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5614: real time    0.5617
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17294.25561-17140.03051-17128.69424  -328.81281  -359.12097  -178.95581
  Hartree  2437.73378  2627.51836  2594.69884  -274.08866  -307.17295  -147.51308
  E(xc)   -3990.93227 -3989.18105 -3990.93798     1.10742    -0.14613     1.78236
  Local    2561.30253  2216.58091  2242.20626   600.96130   667.71819   320.46206
  n-local -2683.99906 -2683.99906 -2683.99906     0.00000     0.00000     0.00000
  augment  1409.08951  1409.08951  1409.08951     0.00000     0.00000     0.00000
  Kinetic 10505.60583 10502.94339 10494.90943    -0.17421     8.33031    -3.62621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.08677   -32.70993   -38.35873    -1.00696     9.60845    -7.85067
  in kB     -22.08274   -23.23577   -27.24844    -0.71530     6.82544    -5.57679
  external pressure =      -24.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -5.58 kB
  Total+kin.    -5.207      -2.204      -9.322      -2.346       7.418      -4.767


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.14890819 eV

  energy  without entropy=    -1437.13165269  energy(sigma->0) =    -1437.14315636
 
 d Force =-0.2743203E+00[-0.421E+00,-0.128E+00]  d Energy =-0.2747107E+00 0.390E-03
 d Force =-0.7900736E+01[-0.101E+02,-0.573E+01]  d Ewald  =-0.7899947E+01-0.789E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.148908  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.750221 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5348: real time    2.1694
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36870.33 KBytes
  max/ min on nodes  :       4624.17       4583.67

    ORTHCH:  cpu time    0.2627: real time    0.2628
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3417: real time   17.2109


--------------------------------------- Iteration   4631(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0777
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7299: real time    3.7302
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8571: real time    3.8975

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2888548E+00  (-0.4426938E-02)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7041659 magnetization 

  free energy =  -0.143686003507E+04  energy without entropy=  -0.143683924978E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4631(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0859
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6633: real time    3.6636
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8049: real time    3.8437

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6829079E-02  (-0.7497444E-02)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7027295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8153
  2.2653  2.2653  2.0530  1.7307  1.7307  1.3007  1.3007  1.2820  1.0487  1.0487
  0.9334  0.8019  0.8019  0.6547  0.6547  0.6906  0.6906  0.4063  0.4063  0.4184
  0.4184  0.3514  0.3514  0.2963  0.4501  0.4501  0.3767  0.3767  0.4139  0.4139
  0.4609  0.4609  0.4094  0.4094  0.4104

  free energy =  -0.143686686415E+04  energy without entropy=  -0.143684613931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4631(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0763
    SETDIJ:  cpu time    0.0251: real time    0.0274
     EDDAV:  cpu time    3.3852: real time    3.3867
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5155: real time    3.5602

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2796175E-03  (-0.3854182E-03)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7024147 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.2606  2.2606  2.0539  1.7730  1.7730  1.3762  1.1720  1.1720  1.1939  1.0133
  1.0133  1.0349  0.6583  0.6583  0.7507  0.6890  0.6890  0.4192  0.4192  0.4004
  0.4004  0.2587  0.3588  0.3588  0.5097  0.5097  0.4500  0.4500  0.4121  0.4121
  0.3766  0.3766  0.4380  0.4047  0.4047  0.3675

  free energy =  -0.143686714377E+04  energy without entropy=  -0.143684641312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4631(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0634
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1622: real time    2.1625
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2249: real time    2.2530

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1255995E-04  (-0.4195293E-04)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7024147 magnetization 

  free energy =  -0.143686715633E+04  energy without entropy=  -0.143684646420E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5659: real time    0.5662
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17313.64292-17118.82255-17122.99028  -326.51506  -355.21550  -166.71424
  Hartree  2428.96979  2640.51907  2598.42402  -272.68960  -305.07999  -140.43911
  E(xc)   -3990.72483 -3989.23194 -3991.04073     0.98883    -0.20567     1.67917
  Local    2589.15879  2183.33692  2233.42374   597.40958   661.82755   302.46088
  n-local -2684.06623 -2684.06623 -2684.06623     0.00000     0.00000     0.00000
  augment  1408.94213  1408.94213  1408.94213     0.00000     0.00000     0.00000
  Kinetic 10505.86059 10502.42303 10496.05799     0.10967     8.71599    -3.97615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.13416   -32.53104   -36.88083    -0.69658    10.04239    -6.98945
  in kB     -22.11641   -23.10869   -26.19860    -0.49482     7.13369    -4.96501
  external pressure =      -23.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -5.20 kB
  Total+kin.    -5.570      -1.859      -8.167      -2.152       7.579      -4.336


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.86715633 eV

  energy  without entropy=    -1436.84646420  energy(sigma->0) =    -1436.86025895
 
 d Force =-0.2812377E+00[-0.426E+00,-0.136E+00]  d Energy =-0.2817519E+00 0.514E-03
 d Force =-0.7525810E+01[-0.971E+01,-0.534E+01]  d Ewald  =-0.7524927E+01-0.883E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1471


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.867156  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.468469 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5310: real time    1.2409
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36878.06 KBytes
  max/ min on nodes  :       4623.33       4585.78

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3620: real time   16.3471


--------------------------------------- Iteration   4632(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0942
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7279: real time    3.7283
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8562: real time    3.9134

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2906992E+00  (-0.4543524E-02)
 number of electron     895.9999511 magnetization 
 augmentation part      199.7035769 magnetization 

  free energy =  -0.143657644459E+04  energy without entropy=  -0.143655126353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4632(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0851
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6469: real time    3.6472
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.8266

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7678900E-02  (-0.8382509E-02)
 number of electron     895.9999511 magnetization 
 augmentation part      199.7052856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8073
  2.2881  2.2881  2.0368  1.7521  1.7521  1.4196  1.4196  1.0772  1.0772  1.1054
  1.1054  0.9038  0.9038  0.6711  0.6711  0.7378  0.6798  0.6798  0.4066  0.4066
  0.5940  0.4279  0.4279  0.3428  0.3428  0.2698  0.4768  0.4768  0.4592  0.4159
  0.4159  0.3907  0.3907  0.3473  0.3473  0.4006  0.3852  0.3852

  free energy =  -0.143658412349E+04  energy without entropy=  -0.143655904105E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4632(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0816
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3331: real time    3.3334
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4758: real time    3.5093

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2812191E-03  (-0.4233450E-03)
 number of electron     895.9999511 magnetization 
 augmentation part      199.7032083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.2887  2.2887  2.0432  1.7685  1.7685  1.4310  1.4310  1.1089  1.1089  1.1555
  1.0090  0.9357  0.9357  0.6860  0.6860  0.6853  0.6853  0.7096  0.6200  0.4204
  0.4204  0.4540  0.4540  0.2302  0.5109  0.5109  0.3866  0.3866  0.2644  0.3026
  0.4261  0.4261  0.3933  0.3933  0.3474  0.3474  0.4239  0.4239  0.3824

  free energy =  -0.143658440471E+04  energy without entropy=  -0.143655933401E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4632(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0767
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1964: real time    2.1966
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2609: real time    2.3012

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2524400E-04  (-0.4540849E-04)
 number of electron     895.9999511 magnetization 
 augmentation part      199.7032083 magnetization 

  free energy =  -0.143658442996E+04  energy without entropy=  -0.143655931308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17331.25452-17098.17480-17118.89344  -322.73429  -350.81607  -154.19218
  Hartree  2421.32721  2653.16407  2600.69805  -269.95223  -302.61310  -133.21138
  E(xc)   -3990.53493 -3989.28706 -3991.14627     0.88342    -0.24102     1.57698
  Local    2614.01879  2151.00826  2227.61212   590.90599   654.92889   283.99835
  n-local -2684.06832 -2684.06832 -2684.06832     0.00000     0.00000     0.00000
  augment  1408.77723  1408.77723  1408.77723     0.00000     0.00000     0.00000
  Kinetic 10506.16777 10501.78889 10497.11877     0.45543     9.11521    -4.24182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.19826   -32.42321   -35.53335    -0.44168    10.37391    -6.07005
  in kB     -22.16194   -23.03209   -25.24140    -0.31375     7.36919    -4.31191
  external pressure =      -23.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.87 kB
  Total+kin.    -5.932      -1.575      -7.103      -1.983       7.688      -3.872


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.58442996 eV

  energy  without entropy=    -1436.55931308  energy(sigma->0) =    -1436.57605766
 
 d Force =-0.2821461E+00[-0.426E+00,-0.139E+00]  d Energy =-0.2827264E+00 0.580E-03
 d Force =-0.7133939E+01[-0.934E+01,-0.493E+01]  d Ewald  =-0.7133067E+01-0.871E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.584430  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.185743 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5317: real time    0.6349
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4621.78       4583.95

    ORTHCH:  cpu time    0.2595: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3154: real time   15.6902


--------------------------------------- Iteration   4633(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1242
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7287: real time    3.7291
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0022: real time    0.0047
    --------------------------------------------
      LOOP:  cpu time    3.8561: real time    3.9471

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2851064E+00  (-0.5556139E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7034022 magnetization 

  free energy =  -0.143629929827E+04  energy without entropy=  -0.143627131192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4633(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0665: real time    0.1077
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6532: real time    3.6535
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8141: real time    3.8559

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8061312E-02  (-0.8775566E-02)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7041436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.1964  2.1964  1.9902  1.6958  1.6958  1.4492  1.3414  1.1841  1.1841  0.9858
  0.8002  0.8002  0.8228  0.8228  0.5375  0.5375  0.4541  0.4541  0.6294  0.6294
  0.2255  0.2490  0.3141  0.3141  0.4984  0.4984  0.4131  0.4131  0.4698  0.4698
  0.3992  0.3992  0.3581  0.4464  0.4066  0.4066

  free energy =  -0.143630735958E+04  energy without entropy=  -0.143627936372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4633(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3401: real time    3.3407
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4844: real time    3.5122

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2698243E-03  (-0.4434999E-03)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7030872 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2235  2.2235  2.0413  1.8211  1.6812  1.4523  1.3523  1.1953  1.1953  0.9781
  0.8031  0.8031  0.8303  0.8303  0.5682  0.5682  0.4441  0.4441  0.6610  0.6323
  0.2229  0.3226  0.3226  0.2604  0.5022  0.5022  0.4170  0.4170  0.3799  0.3799
  0.4586  0.4586  0.3577  0.4711  0.4711  0.4221  0.4061

  free energy =  -0.143630762941E+04  energy without entropy=  -0.143627979062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4633(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1894: real time    2.1896
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2629: real time    2.2831

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1430303E-04  (-0.4651999E-04)
 number of electron     895.9999674 magnetization 
 augmentation part      199.7030872 magnetization 

  free energy =  -0.143630764371E+04  energy without entropy=  -0.143627986663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17346.73197-17078.31188-17116.54867  -317.49171  -345.98271  -141.51683
  Hartree  2414.92435  2665.39510  2601.74737  -265.75559  -299.77614  -125.72913
  E(xc)   -3990.36022 -3989.34608 -3991.24238     0.79343    -0.25247     1.48005
  Local    2635.44829  2119.87716  2224.71596   581.36385   647.09335   265.06213
  n-local -2684.05808 -2684.05808 -2684.05808     0.00000     0.00000     0.00000
  augment  1408.60842  1408.60842  1408.60842     0.00000     0.00000     0.00000
  Kinetic 10506.56205 10501.15514 10498.05146     0.86014     9.51680    -4.40319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.23863   -32.31171   -34.35740    -0.22988    10.59884    -5.10696
  in kB     -22.19062   -22.95289   -24.40606    -0.16330     7.52897    -3.62777
  external pressure =      -23.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.57 kB
  Total+kin.    -6.257      -1.304      -6.162      -1.829       7.743      -3.379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.30764371 eV

  energy  without entropy=    -1436.27986663  energy(sigma->0) =    -1436.29838469
 
 d Force =-0.2760658E+00[-0.417E+00,-0.135E+00]  d Energy =-0.2767862E+00 0.720E-03
 d Force =-0.6731346E+01[-0.895E+01,-0.451E+01]  d Ewald  =-0.6730542E+01-0.804E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1394


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.307644  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.908956 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5280: real time    0.7257
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36876.94 KBytes
  max/ min on nodes  :       4622.48       4581.84

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3610: real time   15.8832


--------------------------------------- Iteration   4634(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0620
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7726: real time    3.7729
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9003: real time    3.9251

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2724147E+00  (-0.5283293E-02)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7032135 magnetization 

  free energy =  -0.143603521468E+04  energy without entropy=  -0.143600806318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4634(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0647
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6291: real time    3.6295
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7662: real time    3.7886

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8303146E-02  (-0.8997516E-02)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7029417 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7930
  2.2347  2.2347  2.0141  1.7935  1.7642  1.4898  1.3850  1.2810  1.2810  0.9925
  0.8163  0.8163  0.8235  0.8235  0.5955  0.5955  0.7008  0.7008  0.4477  0.4477
  0.5255  0.5255  0.2124  0.5216  0.5216  0.2482  0.4341  0.4341  0.3171  0.3171
  0.4870  0.4129  0.4129  0.3868  0.3868  0.3416  0.4184  0.3876  0.3989

  free energy =  -0.143604351783E+04  energy without entropy=  -0.143601627259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4634(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0593: real time    0.0833
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3717: real time    3.3723
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5257: real time    3.5508

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3256561E-03  (-0.4449160E-03)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7033392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.2068  2.2068  2.0194  1.7466  1.4111  1.4111  1.3099  1.3099  1.2556  0.8866
  0.8866  0.7086  0.7086  0.7624  0.7624  0.4570  0.4570  0.6322  0.6322  0.5495
  0.5495  0.4384  0.4384  0.2519  0.4100  0.4100  0.3450  0.3450  0.4081  0.4081
  0.3701  0.3701  0.3930  0.3211  0.3501

  free energy =  -0.143604384348E+04  energy without entropy=  -0.143601673731E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4634(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0609
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1863: real time    2.1865
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2575: real time    2.2752

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1421057E-04  (-0.4703242E-04)
 number of electron     895.9999815 magnetization 
 augmentation part      199.7033392 magnetization 

  free energy =  -0.143604385769E+04  energy without entropy=  -0.143601666466E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5623: real time    0.5625
    STRESS:  cpu time    0.2015: real time    0.2015
    FORCOR:  cpu time    0.0630: real time    0.0633
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17359.76219-17059.42771-17116.07528  -310.83420  -340.78320  -128.79993
  Hartree  2409.87340  2677.10790  2601.71672  -260.32332  -296.67243  -118.00882
  E(xc)   -3990.19298 -3989.39548 -3991.31741     0.71988    -0.23929     1.39031
  Local    2653.13574  2090.27806  2224.79284   569.04714   638.52513   245.72376
  n-local -2684.04590 -2684.04590 -2684.04590     0.00000     0.00000     0.00000
  augment  1408.47066  1408.47066  1408.47066     0.00000     0.00000     0.00000
  Kinetic 10507.04537 10500.55815 10498.83134     1.29789     9.87532    -4.43253
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.10737   -32.08580   -33.25850    -0.09261    10.70553    -4.12721
  in kB     -22.09737   -22.79241   -23.62545    -0.06578     7.60476    -2.93180
  external pressure =      -22.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -4.23 kB
  Total+kin.    -6.433      -0.970      -5.277      -1.713       7.735      -2.865


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.04385769 eV

  energy  without entropy=    -1436.01666466  energy(sigma->0) =    -1436.03479335
 
 d Force =-0.2628539E+00[-0.402E+00,-0.123E+00]  d Energy =-0.2637860E+00 0.932E-03
 d Force =-0.6327866E+01[-0.857E+01,-0.409E+01]  d Ewald  =-0.6327204E+01-0.662E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0784: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.043858  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.645170 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5382: real time    0.5992
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4622.34       4578.89

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4011: real time   15.6289


--------------------------------------- Iteration   4635(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0711
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7289: real time    3.7293
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8558: real time    3.8902

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2525157E+00  (-0.4908375E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7043004 magnetization 

  free energy =  -0.143579132780E+04  energy without entropy=  -0.143576859196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4635(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.1081
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6780: real time    3.6783
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8840

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8256638E-02  (-0.8944589E-02)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7019582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8036
  2.2099  2.2099  2.1305  1.7668  1.5075  1.4055  1.4055  1.2611  1.2611  0.9793
  0.9793  0.7207  0.7207  0.7938  0.7938  0.5864  0.5864  0.4606  0.4606  0.6391
  0.6391  0.5261  0.5261  0.2546  0.3897  0.3897  0.3346  0.3346  0.3134  0.3688
  0.3688  0.3417  0.4302  0.4302  0.3958  0.4054  0.4054

  free energy =  -0.143579958444E+04  energy without entropy=  -0.143577682945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4635(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0746
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4536: real time    3.4539
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5944: real time    3.6233

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2877269E-03  (-0.4749900E-03)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7024815 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8058
  2.2709  2.2709  1.9958  1.9263  1.4878  1.4878  1.4879  1.2334  1.2334  1.0078
  1.0078  0.7171  0.7171  0.8064  0.8064  0.7138  0.4576  0.4576  0.5707  0.5707
  0.6129  0.6129  0.4376  0.4376  0.5000  0.5000  0.2476  0.3880  0.3880  0.4262
  0.4262  0.3385  0.3385  0.3519  0.3519  0.3001  0.3387  0.3961

  free energy =  -0.143579987217E+04  energy without entropy=  -0.143577722220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4635(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0726: real time    0.1092
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1601: real time    2.1603
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2601: real time    2.2972

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3049349E-04  (-0.4824885E-04)
 number of electron     895.9999908 magnetization 
 augmentation part      199.7024815 magnetization 

  free energy =  -0.143579990266E+04  energy without entropy=  -0.143577727332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0507: real time    0.0507
    MIXING:  cpu time    0.0087: real time    0.0088
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17370.08407-17041.67816-17117.56930  -302.83219  -335.29212  -116.13993
  Hartree  2406.31073  2688.21457  2600.17691  -253.71800  -293.36292  -110.13288
  E(xc)   -3990.03685 -3989.44132 -3991.36567     0.66168    -0.20695     1.30955
  Local    2666.58148  2062.34482  2228.29725   554.09487   629.34465   226.12843
  n-local -2684.03961 -2684.03961 -2684.03961     0.00000     0.00000     0.00000
  augment  1408.35700  1408.35700  1408.35700     0.00000     0.00000     0.00000
  Kinetic 10507.59578 10500.08142 10499.40163     1.75677    10.18946    -4.30084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.94701   -31.79277   -32.37327    -0.03686    10.67213    -3.13567
  in kB     -21.98346   -22.58425   -22.99662    -0.02619     7.58103    -2.22745
  external pressure =      -22.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.91 kB
  Total+kin.    -6.557      -0.611      -4.549      -1.642       7.650      -2.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79990266 eV

  energy  without entropy=    -1435.77727332  energy(sigma->0) =    -1435.79235955
 
 d Force =-0.2431965E+00[-0.381E+00,-0.105E+00]  d Energy =-0.2439550E+00 0.759E-03
 d Force =-0.5933752E+01[-0.820E+01,-0.367E+01]  d Ewald  =-0.5933264E+01-0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0959: real time    0.1240


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.799903  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.401215 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5280: real time    0.6406
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4624.73       4577.77

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4873: real time   15.8697


--------------------------------------- Iteration   4636(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0621
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7833: real time    3.7836
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.9144: real time    3.9369

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2274698E+00  (-0.5120866E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7030367 magnetization 

  free energy =  -0.143557240235E+04  energy without entropy=  -0.143555693085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4636(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0651
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6717: real time    3.6721
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0603
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8091: real time    3.8340

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9087975E-02  (-0.9801781E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7003780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8143
  2.2567  2.2567  1.8964  1.5000  1.5000  1.5380  1.3155  1.3155  0.9740  0.9740
  1.0230  1.0230  0.7391  0.7391  0.7018  0.7018  0.4963  0.4963  0.2704  0.2704
  0.5401  0.5401  0.4431  0.4431  0.4053  0.4053  0.4670  0.4670  0.3550  0.3550
  0.3748  0.3748  0.3821  0.5037  0.4567

  free energy =  -0.143558149032E+04  energy without entropy=  -0.143556608294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4636(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0709
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5211: real time    3.5214
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6624: real time    3.6865

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3932154E-03  (-0.5411640E-03)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7030405 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.2883  2.2883  1.8835  1.5240  1.5240  1.5392  1.3675  1.3675  1.0319  1.0319
  0.9923  0.9923  0.7123  0.7123  0.7854  0.7854  0.5091  0.5091  0.4465  0.4465
  0.5360  0.5360  0.5597  0.2712  0.2712  0.4123  0.4123  0.3372  0.3372  0.3662
  0.3662  0.4738  0.4738  0.4352  0.3772  0.3862

  free energy =  -0.143558188354E+04  energy without entropy=  -0.143556639697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4636(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0635
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2624: real time    2.2627
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3256: real time    2.3536

 eigenvalue-minimisations  :   936
 total energy-change (2. order) : 0.1938150E-04  (-0.6942340E-04)
 number of electron     895.9999872 magnetization 
 augmentation part      199.7030405 magnetization 

  free energy =  -0.143558186416E+04  energy without entropy=  -0.143556638727E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5738: real time    0.5741
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.49292-17025.18048-17121.10000  -293.57665  -329.59408  -103.62263
  Hartree  2404.54244  2698.60961  2597.48619  -246.09884  -289.93256  -102.11345
  E(xc)   -3989.88724 -3989.47820 -3991.38165     0.62786    -0.14936     1.24101
  Local    2675.34440  2036.32940  2234.98256   536.81348   619.80317   206.33918
  n-local -2684.02526 -2684.02526 -2684.02526     0.00000     0.00000     0.00000
  augment  1408.26997  1408.26997  1408.26997     0.00000     0.00000     0.00000
  Kinetic 10508.17990 10499.75862 10499.75937     2.18092    10.42951    -4.01493
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.70018   -31.34782   -31.64030    -0.05324    10.55669    -2.17082
  in kB     -21.80812   -22.26818   -22.47595    -0.03782     7.49903    -1.54206
  external pressure =      -22.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -3.56 kB
  Total+kin.    -6.583      -0.171      -3.935      -1.609       7.526      -1.782


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.58186416 eV

  energy  without entropy=    -1435.56638727  energy(sigma->0) =    -1435.57670519
 
 d Force =-0.2178492E+00[-0.355E+00,-0.807E-01]  d Energy =-0.2180385E+00 0.189E-03
 d Force =-0.5558502E+01[-0.784E+01,-0.327E+01]  d Ewald  =-0.5558189E+01-0.313E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.581864  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.183177 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5253: real time    0.5820
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4623.89       4576.92

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6986: real time   15.9423


--------------------------------------- Iteration   4637(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0656
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7277: real time    3.7281
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8540: real time    3.8830

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1968963E+00  (-0.4310229E-02)
 number of electron     895.9999680 magnetization 
 augmentation part      199.7038282 magnetization 

  free energy =  -0.143538498721E+04  energy without entropy=  -0.143537773386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4637(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0615
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6484: real time    3.6488
       DOS:  cpu time    0.0020: real time   15.5960
    CHARGE:  cpu time    0.0582: real time    0.0608
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7838: real time   19.4007

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8419461E-02  (-0.9203973E-02)
 number of electron     895.9999680 magnetization 
 augmentation part      199.6996219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2416  2.2416  1.9686  1.5612  1.5612  1.5574  1.5050  1.5050  0.9994  0.9994
  1.1101  0.9583  0.9583  0.6351  0.6351  0.6414  0.6414  0.4927  0.4927  0.6342
  0.6019  0.6019  0.3957  0.3957  0.2924  0.2924  0.2755  0.4930  0.4930  0.4136
  0.4136  0.3270  0.3831  0.3831  0.3675  0.3965  0.3965  0.4256

  free energy =  -0.143539340667E+04  energy without entropy=  -0.143538623768E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4637(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time   35.8647
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3244: real time    3.3246
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4524: real time   39.2850

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3337000E-03  (-0.4509445E-03)
 number of electron     895.9999680 magnetization 
 augmentation part      199.7000770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8101
  2.2578  2.2578  1.9542  1.6775  1.5613  1.5613  1.4132  1.4132  1.2104  1.0159
  1.0159  1.0143  0.8922  0.8922  0.6563  0.6563  0.6624  0.6624  0.4801  0.4801
  0.4465  0.4465  0.3693  0.3693  0.5538  0.5328  0.5328  0.4824  0.4824  0.4109
  0.4109  0.2628  0.2817  0.3082  0.3880  0.3880  0.3675  0.3911  0.4326

  free energy =  -0.143539374037E+04  energy without entropy=  -0.143538655867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4637(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time   30.6594
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1028: real time    2.1031
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1648: real time   32.7903

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2995284E-04  (-0.5106635E-04)
 number of electron     895.9999680 magnetization 
 augmentation part      199.7000770 magnetization 

  free energy =  -0.143539377032E+04  energy without entropy=  -0.143538659210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17381.84311-17010.00747-17126.70717  -283.17773  -323.78554   -91.32512
  Hartree  2404.54773  2708.70198  2592.96111  -237.21575  -286.53902   -93.95653
  E(xc)   -3989.76081 -3989.52316 -3991.38090     0.61633    -0.06692     1.19044
  Local    2679.23245  2011.75212  2245.46628   517.06712   610.20758   186.43147
  n-local -2683.97745 -2683.97745 -2683.97745     0.00000     0.00000     0.00000
  augment  1408.15711  1408.15711  1408.15711     0.00000     0.00000     0.00000
  Kinetic 10508.67633 10499.57224 10499.84057     2.54277    10.58346    -3.60108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.59923   -30.95611   -31.27194    -0.16727    10.39957    -1.26082
  in kB     -21.73642   -21.98993   -22.21428    -0.11882     7.38742    -0.89563
  external pressure =      -21.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.35 kB
  Total+kin.    -6.672       0.204      -3.588      -1.635       7.392      -1.244


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.39377032 eV

  energy  without entropy=    -1435.38659210  energy(sigma->0) =    -1435.39137758
 
 d Force =-0.1877696E+00[-0.324E+00,-0.516E-01]  d Energy =-0.1880938E+00 0.324E-03
 d Force =-0.5216094E+01[-0.753E+01,-0.291E+01]  d Ewald  =-0.5215960E+01-0.134E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.393770  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.995083 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5442: real time   30.9763
    FEWALD:  cpu time    0.0086: real time    1.1689

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4623.33       4577.06

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.2214: real time  129.0025


--------------------------------------- Iteration   4638(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0751
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.7443: real time    3.7448
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8746: real time    3.9109

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1640587E+00  (-0.4669469E-02)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6975793 magnetization 

  free energy =  -0.143522968167E+04  energy without entropy=  -0.143523006427E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4638(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time   15.1179
    SETDIJ:  cpu time    0.0247: real time    0.0249
     EDDAV:  cpu time    3.6760: real time    3.6764
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8049: real time   18.8880

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8340180E-02  (-0.9395223E-02)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6983866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.2580  2.2580  1.9352  1.7698  1.7698  1.4645  1.2040  1.2040  1.0106  1.0106
  1.0521  1.0521  0.6522  0.6522  0.5302  0.5302  0.6919  0.6598  0.6598  0.4451
  0.4451  0.5157  0.5157  0.4516  0.4516  0.4212  0.4212  0.2696  0.3027  0.3027
  0.3769  0.3769  0.4216  0.4216  0.3676  0.3946

  free energy =  -0.143523802185E+04  energy without entropy=  -0.143523840551E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4638(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0678
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4872: real time    3.4875
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6238: real time    3.6486

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2705900E-03  (-0.6164091E-03)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6974133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8130
  2.2565  2.2565  1.9867  1.7636  1.7636  1.4807  1.3370  1.3370  1.0615  1.0615
  0.9536  0.9536  0.7823  0.6534  0.6534  0.5302  0.5302  0.6556  0.6556  0.5285
  0.5285  0.4318  0.4318  0.5027  0.5027  0.2705  0.2998  0.2998  0.3934  0.3934
  0.4221  0.4221  0.4384  0.3543  0.3989  0.3989  0.3909

  free energy =  -0.143523829244E+04  energy without entropy=  -0.143523863848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4638(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3666: real time    2.3669
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4374: real time    2.4629

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) : 0.9022624E-06  (-0.7577686E-04)
 number of electron     895.9999484 magnetization 
 augmentation part      199.6974133 magnetization 

  free energy =  -0.143523829154E+04  energy without entropy=  -0.143523867752E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0659: real time    0.0661
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.04985-16996.18978-17134.39754  -271.75740  -317.97443   -79.31903
  Hartree  2406.33368  2717.89707  2587.28056  -227.57014  -283.20280   -85.70936
  E(xc)   -3989.64714 -3989.56794 -3991.35213     0.62104     0.03043     1.15302
  Local    2678.29321  1989.34168  2259.20527   495.50152   600.64661   166.47982
  n-local -2683.88620 -2683.88620 -2683.88620     0.00000     0.00000     0.00000
  augment  1408.05701  1408.05701  1408.05701     0.00000     0.00000     0.00000
  Kinetic 10509.05496 10499.58118 10499.68190     2.84342    10.64977    -3.04501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.47581   -30.39846   -31.04262    -0.36157    10.14958    -0.44056
  in kB     -21.64874   -21.59380   -22.05138    -0.25685     7.20984    -0.31295
  external pressure =      -21.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.13 kB
  Total+kin.    -6.704       0.666      -3.349      -1.707       7.209      -0.732


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.23829154 eV

  energy  without entropy=    -1435.23867752  energy(sigma->0) =    -1435.23842020
 
 d Force =-0.1547856E+00[-0.291E+00,-0.187E-01]  d Energy =-0.1554788E+00 0.693E-03
 d Force =-0.4920749E+01[-0.726E+01,-0.259E+01]  d Ewald  =-0.4920787E+01 0.383E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1801


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.238292  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.839604 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5223: real time    0.6251
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36845.72 KBytes
  max/ min on nodes  :       4623.75       4574.81

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6766: real time   31.1421


--------------------------------------- Iteration   4639(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.1470
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6637: real time    3.6640
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.9013

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.1301384E+00  (-0.4989126E-02)
 number of electron     895.9999442 magnetization 
 augmentation part      199.6971853 magnetization 

  free energy =  -0.143510815405E+04  energy without entropy=  -0.143511417063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4639(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6645: real time    3.6649
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7941: real time    3.8306

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8132228E-02  (-0.9051251E-02)
 number of electron     895.9999442 magnetization 
 augmentation part      199.6913674 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.2571  2.2571  2.0970  1.7580  1.7580  1.5165  1.3809  1.3809  1.2013  1.0872
  1.0872  0.8363  0.8363  0.6637  0.6637  0.6926  0.6926  0.6979  0.5237  0.5237
  0.5441  0.5441  0.4446  0.4446  0.2740  0.3899  0.3899  0.3347  0.3347  0.4138
  0.4138  0.4935  0.4735  0.4033  0.4033  0.4155  0.3406  0.3500  0.3603

  free energy =  -0.143511628628E+04  energy without entropy=  -0.143512240456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4639(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0649
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4149: real time    3.4152
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.5745

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2596548E-03  (-0.5415134E-03)
 number of electron     895.9999442 magnetization 
 augmentation part      199.6938725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8019
  2.2297  2.2297  2.0638  1.5840  1.5840  1.3832  1.3832  1.1100  1.1100  0.9008
  0.9008  0.8223  0.6745  0.6745  0.7104  0.7104  0.5129  0.5129  0.4181  0.4181
  0.3050  0.3050  0.4860  0.4860  0.5414  0.4747  0.4747  0.3093  0.3894  0.3894
  0.4041  0.4041  0.3481  0.4328  0.3827

  free energy =  -0.143511654594E+04  energy without entropy=  -0.143512254223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4639(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0694
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.3078: real time    2.3081
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3713: real time    2.4059

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4190215E-04  (-0.6873527E-04)
 number of electron     895.9999442 magnetization 
 augmentation part      199.6938725 magnetization 

  free energy =  -0.143511658784E+04  energy without entropy=  -0.143512256663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5535: real time    0.5538
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0629: real time    0.0634
    FORHAR:  cpu time    0.0415: real time    0.0668
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17381.09002-16983.71713-17144.14502  -259.44970  -312.27944   -67.67727
  Hartree  2409.73195  2726.74372  2580.15430  -217.06176  -279.93147   -77.49295
  E(xc)   -3989.53076 -3989.59650 -3991.28737     0.64228     0.14868     1.13462
  Local    2672.67323  1968.42215  2276.38559   472.14709   591.31444   146.69888
  n-local -2683.81424 -2683.81424 -2683.81424     0.00000     0.00000     0.00000
  augment  1407.99399  1407.99399  1407.99399     0.00000     0.00000     0.00000
  Kinetic 10509.34393 10499.86674 10499.39729     3.08664    10.60256    -2.39356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.32341   -29.73276   -30.94694    -0.63544     9.85477     0.26971
  in kB     -21.54048   -21.12091   -21.98341    -0.45139     7.00041     0.19159
  external pressure =      -21.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.90 kB
  Total+kin.    -6.671       1.172      -3.214      -1.828       7.010      -0.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.11658784 eV

  energy  without entropy=    -1435.12256663  energy(sigma->0) =    -1435.11858077
 
 d Force =-0.1212452E+00[-0.258E+00, 0.155E-01]  d Energy =-0.1217037E+00 0.458E-03
 d Force =-0.4684544E+01[-0.705E+01,-0.232E+01]  d Ewald  =-0.4684740E+01 0.196E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1503


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0536

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.116588  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.717900 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5359: real time    0.7887
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4624.17       4573.41

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.4450: real time   16.1831


--------------------------------------- Iteration   4640(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0773
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7369: real time    3.7373
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8659: real time    3.9042

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9732212E-01  (-0.4798068E-02)
 number of electron     895.9999538 magnetization 
 augmentation part      199.6929652 magnetization 

  free energy =  -0.143501922382E+04  energy without entropy=  -0.143502832720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4640(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0739
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6544: real time    3.6547
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7838: real time    3.8232

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8368000E-02  (-0.9098734E-02)
 number of electron     895.9999538 magnetization 
 augmentation part      199.6917622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.2382  2.2382  2.0849  1.6998  1.5797  1.5797  1.3205  1.3205  0.9992  0.9992
  0.9573  0.9573  0.6698  0.6698  0.7123  0.7123  0.5242  0.5242  0.6211  0.6211
  0.4580  0.4580  0.3171  0.3171  0.4879  0.4879  0.4111  0.4111  0.3652  0.3652
  0.3179  0.4258  0.4258  0.3419  0.3908  0.3908  0.4464

  free energy =  -0.143502759182E+04  energy without entropy=  -0.143503690254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4640(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0689
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.4773: real time    3.4776
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6156: real time    3.6404

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3010708E-03  (-0.5023893E-03)
 number of electron     895.9999538 magnetization 
 augmentation part      199.6913659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  2.2373  2.2373  2.1090  1.7858  1.6151  1.6151  1.2826  1.2826  1.1526  1.1526
  0.9866  0.9866  0.6895  0.6895  0.7113  0.7113  0.5388  0.5388  0.4986  0.4986
  0.6212  0.6212  0.5498  0.3153  0.3153  0.4697  0.4697  0.4040  0.4040  0.3060
  0.3720  0.3720  0.3379  0.4326  0.4326  0.3737  0.3737  0.4088

  free energy =  -0.143502789289E+04  energy without entropy=  -0.143503716567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4640(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0978
    SETDIJ:  cpu time    0.0248: real time    0.0252
     EDDAV:  cpu time    2.2014: real time    2.2026
       DOS:  cpu time    0.0019: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    2.2628: real time    2.3293

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2132711E-04  (-0.5539891E-04)
 number of electron     895.9999538 magnetization 
 augmentation part      199.6913659 magnetization 

  free energy =  -0.143502791422E+04  energy without entropy=  -0.143503717203E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17376.00304-16972.54228-17155.88348  -246.39501  -306.82809   -56.47540
  Hartree  2414.66218  2734.66086  2571.87519  -206.14364  -276.88874   -69.22518
  E(xc)   -3989.42787 -3989.62500 -3991.20678     0.67350     0.28251     1.13602
  Local    2662.37794  1949.48816  2296.57164   447.63862   582.55046   127.09765
  n-local -2683.67617 -2683.67617 -2683.67617     0.00000     0.00000     0.00000
  augment  1407.93369  1407.93369  1407.93369     0.00000     0.00000     0.00000
  Kinetic 10509.44588 10500.30943 10498.97110     3.28861    10.45271    -1.67667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.31886   -29.08279   -31.04630    -0.93792     9.56886     0.85641
  in kB     -21.53725   -20.65920   -22.05400    -0.66626     6.79731     0.60835
  external pressure =      -21.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -2.77 kB
  Total+kin.    -6.702       1.633      -3.228      -1.963       6.831       0.171


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02791422 eV

  energy  without entropy=    -1435.03717203  energy(sigma->0) =    -1435.03100016
 
 d Force =-0.8836935E-01[-0.225E+00, 0.486E-01]  d Energy =-0.8867362E-01 0.304E-03
 d Force =-0.4522826E+01[-0.691E+01,-0.213E+01]  d Ewald  =-0.4523124E+01 0.298E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1141


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.027914  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.629227 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5252: real time    0.6910
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4624.73       4577.06

    ORTHCH:  cpu time    0.2606: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4772: real time   15.9219


--------------------------------------- Iteration   4641(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0753
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7584: real time    3.7599
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8867: real time    3.9266

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6636726E-01  (-0.4926858E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6896885 magnetization 

  free energy =  -0.143496152563E+04  energy without entropy=  -0.143497221380E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4641(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0918: real time    0.1216
    SETDIJ:  cpu time    0.0256: real time    0.0261
     EDDAV:  cpu time    3.6465: real time    3.6471
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8321: real time    3.8633

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8218796E-02  (-0.8851798E-02)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6873285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.3116  2.1104  2.1104  1.8404  1.4153  1.4153  1.3904  1.1030  1.1030  0.9906
  0.7525  0.7525  0.5669  0.5669  0.6746  0.6746  0.7318  0.4523  0.4523  0.5482
  0.5482  0.3294  0.3294  0.3798  0.3798  0.4292  0.4292  0.4559  0.4559  0.3756
  0.3756  0.3373  0.3373  0.3693  0.4209

  free energy =  -0.143496974443E+04  energy without entropy=  -0.143498022538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4641(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0790
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3912: real time    3.3915
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5206: real time    3.5648

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2649346E-03  (-0.4898796E-03)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6873924 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7991
  2.2633  2.0923  2.0923  1.9846  1.5599  1.4012  1.4012  1.1115  1.1115  0.9547
  0.7560  0.7560  0.7168  0.7168  0.5411  0.5411  0.6945  0.6389  0.4652  0.4652
  0.5482  0.5482  0.3290  0.3290  0.3745  0.3745  0.4243  0.4243  0.4693  0.4693
  0.3767  0.3767  0.3434  0.3434  0.3534  0.4188

  free energy =  -0.143497000937E+04  energy without entropy=  -0.143498064017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4641(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0727: real time    0.1054
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2514: real time    2.2517
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3510: real time    2.3842

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1533905E-04  (-0.5670446E-04)
 number of electron     895.9999665 magnetization 
 augmentation part      199.6873924 magnetization 

  free energy =  -0.143497002470E+04  energy without entropy=  -0.143498048061E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5587: real time    0.5589
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0433
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17367.88675-16962.58600-17169.50715  -232.73936  -301.75299   -45.79551
  Hartree  2421.58764  2742.15865  2562.47465  -194.63378  -274.37442   -61.16074
  E(xc)   -3989.32931 -3989.64931 -3991.11057     0.71787     0.42839     1.16297
  Local    2647.24395  1932.08319  2319.77860   421.93987   574.77117   108.06781
  n-local -2683.52293 -2683.52293 -2683.52293     0.00000     0.00000     0.00000
  augment  1407.88604  1407.88604  1407.88604     0.00000     0.00000     0.00000
  Kinetic 10509.35612 10500.87472 10498.44986     3.44808    10.19160    -0.94615
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.29673   -28.38713   -31.18297    -1.26732     9.26377     1.32838
  in kB     -21.52153   -20.16503   -22.15108    -0.90025     6.58059     0.94362
  external pressure =      -21.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -2.62 kB
  Total+kin.    -6.679       2.095      -3.276      -2.113       6.650       0.559


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97002470 eV

  energy  without entropy=    -1434.98048061  energy(sigma->0) =    -1434.97351001
 
 d Force =-0.5765074E-01[-0.196E+00, 0.804E-01]  d Energy =-0.5788952E-01 0.239E-03
 d Force =-0.4448952E+01[-0.686E+01,-0.203E+01]  d Ewald  =-0.4449295E+01 0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1026


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.970025  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.571337 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5281: real time    0.6215
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4626.28       4574.53

    ORTHCH:  cpu time    0.2633: real time    0.2633
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5516: real time   15.8925


--------------------------------------- Iteration   4642(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1227
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7385: real time    3.7389
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8655: real time    3.9522

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3844560E-01  (-0.3485013E-02)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6857984 magnetization 

  free energy =  -0.143493156377E+04  energy without entropy=  -0.143494138247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4642(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0932
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6914: real time    3.6921
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8293: real time    3.8798

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7010685E-02  (-0.7680288E-02)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6812419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8007
  2.2549  2.1245  2.1245  1.7675  1.7675  1.4832  1.4832  1.1121  1.1121  1.0199
  0.8562  0.8562  0.8007  0.8007  0.5626  0.5626  0.7000  0.7000  0.5582  0.5582
  0.2822  0.2822  0.5113  0.5113  0.4256  0.4256  0.3898  0.3898  0.4345  0.4345
  0.4782  0.4782  0.3688  0.3688  0.3222  0.3398  0.3529  0.4267

  free energy =  -0.143493857445E+04  energy without entropy=  -0.143494879423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4642(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0658
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4282: real time    3.4285
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5587: real time    3.5897

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2819998E-03  (-0.4361959E-03)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6819978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2553  2.1247  2.1247  1.8364  1.7456  1.4925  1.4925  1.2382  1.0683  1.0683
  0.8686  0.8686  0.8006  0.8006  0.7068  0.7068  0.5630  0.5630  0.5499  0.5499
  0.4542  0.4542  0.2866  0.2866  0.4949  0.4949  0.4019  0.4019  0.4530  0.4530
  0.4805  0.4479  0.4143  0.4143  0.3151  0.3660  0.3660  0.3493  0.3493

  free energy =  -0.143493885645E+04  energy without entropy=  -0.143494910236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4642(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0679
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1209: real time    2.1212
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1924: real time    2.2161

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1719168E-04  (-0.4236933E-04)
 number of electron     895.9999760 magnetization 
 augmentation part      199.6819978 magnetization 

  free energy =  -0.143493887364E+04  energy without entropy=  -0.143494919970E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17356.89489-16953.74140-17184.86956  -218.62914  -297.18860   -35.72742
  Hartree  2430.02584  2749.21088  2551.93293  -182.80250  -272.04355   -53.24356
  E(xc)   -3989.23938 -3989.66408 -3991.00896     0.77103     0.58454     1.21052
  Local    2627.76817  1916.01745  2345.72662   395.49601   567.81914    89.65290
  n-local -2683.31256 -2683.31256 -2683.31256     0.00000     0.00000     0.00000
  augment  1407.83609  1407.83609  1407.83609     0.00000     0.00000     0.00000
  Kinetic 10509.11361 10501.52443 10497.94077     3.59154     9.82490    -0.22923
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.33462   -27.76067   -31.38615    -1.57305     8.99644     1.66320
  in kB     -21.54844   -19.72002   -22.29541    -1.11743     6.39069     1.18147
  external pressure =      -21.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.52 kB
  Total+kin.    -6.661       2.475      -3.380      -2.243       6.506       0.886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.93887364 eV

  energy  without entropy=    -1434.94919970  energy(sigma->0) =    -1434.94231566
 
 d Force =-0.3067872E-01[-0.170E+00, 0.108E+00]  d Energy =-0.3115106E-01 0.472E-03
 d Force =-0.4473834E+01[-0.692E+01,-0.203E+01]  d Ewald  =-0.4474198E+01 0.364E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.938874  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.540186 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5288: real time    0.5889
    FEWALD:  cpu time    0.0082: real time    0.0082

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4628.39       4573.41

    ORTHCH:  cpu time    0.2582: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3880: real time   15.7142


--------------------------------------- Iteration   4643(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0628
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6999: real time    3.7002
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8258: real time    3.8519

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1689862E-01  (-0.3639618E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6790976 magnetization 

  free energy =  -0.143492195784E+04  energy without entropy=  -0.143493149512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4643(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0648
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6619: real time    3.6622
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7949: real time    3.8204

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7504714E-02  (-0.8138937E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6763941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7965
  2.1294  2.1133  2.1133  1.9893  1.9893  1.5431  1.1081  1.1081  1.0380  1.0380
  0.7217  0.7217  0.7701  0.7701  0.5586  0.5586  0.5957  0.5957  0.4912  0.4912
  0.5534  0.3977  0.3977  0.3149  0.3149  0.4644  0.4644  0.4390  0.4390  0.3246
  0.3246  0.3013  0.3233  0.4070  0.3996  0.3641

  free energy =  -0.143492946255E+04  energy without entropy=  -0.143493885972E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4643(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0647
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3884: real time    3.3887
       DOS:  cpu time    0.0021: real time    0.0387
    CHARGE:  cpu time    0.0573: real time    0.0659
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5255: real time    3.5915

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3014351E-03  (-0.4356181E-03)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6763619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1307  2.1307  2.1237  1.9844  1.8348  1.6367  1.1337  1.1337  1.0059  1.0059
  0.9327  0.7768  0.7768  0.5543  0.5543  0.6780  0.6780  0.4980  0.4980  0.6082
  0.6082  0.4046  0.4046  0.3159  0.3159  0.2975  0.3111  0.3111  0.4685  0.4685
  0.4263  0.4263  0.4121  0.4121  0.3988  0.3638  0.3380

  free energy =  -0.143492976399E+04  energy without entropy=  -0.143493907287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4643(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.1170
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1303: real time    2.1595
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2069: real time    2.3047

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2274622E-04  (-0.4180289E-04)
 number of electron     895.9999849 magnetization 
 augmentation part      199.6763619 magnetization 

  free energy =  -0.143492978673E+04  energy without entropy=  -0.143493909019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17343.23418-16945.88346-17201.78308  -204.21134  -293.26457   -26.37037
  Hartree  2439.99060  2755.87371  2540.39858  -170.61415  -270.20767   -45.67263
  E(xc)   -3989.15723 -3989.66602 -3990.90354     0.83026     0.74705     1.27702
  Local    2604.20217  1901.22954  2374.18661   368.39818   562.08941    72.16956
  n-local -2683.13333 -2683.13333 -2683.13333     0.00000     0.00000     0.00000
  augment  1407.80051  1407.80051  1407.80051     0.00000     0.00000     0.00000
  Kinetic 10508.75551 10502.20790 10497.47336     3.73421     9.36463     0.42640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.40741   -27.20263   -31.59237    -1.86284     8.72886     1.82997
  in kB     -21.60015   -19.32361   -22.44190    -1.32328     6.20061     1.29994
  external pressure =      -21.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -2.45 kB
  Total+kin.    -6.636       2.778      -3.493      -2.360       6.368       1.124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92978673 eV

  energy  without entropy=    -1434.93909019  energy(sigma->0) =    -1434.93288789
 
 d Force =-0.8715434E-02[-0.150E+00, 0.132E+00]  d Energy =-0.9086912E-02 0.371E-03
 d Force =-0.4605179E+01[-0.708E+01,-0.213E+01]  d Ewald  =-0.4605511E+01 0.332E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0778: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.929787  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.531099 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5320: real time    0.5921
    FEWALD:  cpu time    0.0090: real time    0.0093

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4626.70       4574.81

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3108: real time   15.6966


--------------------------------------- Iteration   4644(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7629: real time    3.7632
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8922: real time    3.9188

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8164241E-03  (-0.4140377E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6757109 magnetization 

  free energy =  -0.143492894756E+04  energy without entropy=  -0.143493671555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4644(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0857
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6749: real time    3.6752
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8069: real time    3.8564

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7752137E-02  (-0.8408768E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6701980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1540  2.1540  2.0275  2.0275  2.0553  1.5341  1.1849  1.1849  1.0734  1.0734
  0.8768  0.8768  0.8361  0.6362  0.6362  0.6849  0.6849  0.6879  0.5020  0.5020
  0.4294  0.4294  0.3294  0.3294  0.3067  0.3067  0.5213  0.4881  0.4881  0.4098
  0.4098  0.4112  0.4112  0.4377  0.4377  0.3354  0.3354  0.3416  0.3574

  free energy =  -0.143493669970E+04  energy without entropy=  -0.143494474982E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4644(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0692
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4921: real time    3.4925
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6240: real time    3.6577

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3431629E-03  (-0.4350279E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6718536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8180
  2.1549  2.1160  2.1160  1.9912  1.9912  1.4820  1.2258  1.2258  0.9357  0.9357
  0.9747  0.9747  0.7387  0.7387  0.6925  0.5671  0.5671  0.4833  0.4833  0.5106
  0.5106  0.3628  0.3628  0.3096  0.3096  0.3646  0.3646  0.4303  0.4303  0.4245
  0.4245  0.3547  0.3547  0.3514  0.3695

  free energy =  -0.143493704286E+04  energy without entropy=  -0.143494498716E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4644(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0686
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1892: real time    2.1894
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2624: real time    2.2856

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2213097E-04  (-0.4563094E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6718536 magnetization 

  free energy =  -0.143493706499E+04  energy without entropy=  -0.143494507643E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17327.15679-16938.87612-17220.02169  -189.63215  -290.10227   -17.83133
  Hartree  2451.40488  2761.89710  2528.08857  -158.45638  -269.00683   -38.59897
  E(xc)   -3989.08579 -3989.65688 -3990.80062     0.89377     0.90825     1.36010
  Local    2576.84943  1887.83729  2404.67498   341.21276   557.84214    55.95619
  n-local -2682.97276 -2682.97276 -2682.97276     0.00000     0.00000     0.00000
  augment  1407.77470  1407.77470  1407.77470     0.00000     0.00000     0.00000
  Kinetic 10508.33902 10502.85735 10497.09466     3.86998     8.82834     0.99207
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.47879   -26.77080   -31.79364    -2.11201     8.46963     1.87806
  in kB     -21.65086   -19.01686   -22.58487    -1.50028     6.01647     1.33409
  external pressure =      -21.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.41 kB
  Total+kin.    -6.582       2.964      -3.607      -2.450       6.241       1.302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.93706499 eV

  energy  without entropy=    -1434.94507643  energy(sigma->0) =    -1434.93973547
 
 d Force = 0.7583758E-02[-0.134E+00, 0.150E+00]  d Energy = 0.7278260E-02 0.305E-03
 d Force =-0.4845652E+01[-0.734E+01,-0.235E+01]  d Ewald  =-0.4845934E+01 0.281E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.937065  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.538378 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5394: real time    0.5955
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4626.56       4572.56

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5485: real time   15.8211


--------------------------------------- Iteration   4645(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.1043
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7308: real time    3.7311
       DOS:  cpu time    0.0019: real time    0.0034
    CHARGE:  cpu time    0.0581: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8606: real time    3.9258

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.8594743E-02  (-0.5085112E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6705517 magnetization 

  free energy =  -0.143494563760E+04  energy without entropy=  -0.143495245522E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4645(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1000
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6640: real time    3.6644
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7919: real time    3.8575

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8832779E-02  (-0.9408778E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6657823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8171
  2.1492  2.1168  2.1168  2.0086  2.0086  1.4484  1.4484  1.1445  1.1445  0.9134
  0.9134  0.8900  0.8900  0.9116  0.6872  0.5870  0.5870  0.5305  0.5305  0.4207
  0.4207  0.5080  0.5080  0.3250  0.3250  0.4955  0.4202  0.4202  0.4346  0.4346
  0.3417  0.3417  0.3482  0.3537  0.3537  0.3779  0.3779

  free energy =  -0.143495447038E+04  energy without entropy=  -0.143496123244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4645(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.1242
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4059: real time    3.4062
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5591: real time    3.6257

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3755920E-03  (-0.4829365E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6680352 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8135
  2.1475  2.1214  2.1214  2.0459  2.0459  1.4395  1.4395  1.1420  1.1420  0.9076
  0.9076  0.9319  0.9319  0.9084  0.6210  0.6210  0.6905  0.5738  0.5738  0.4318
  0.4318  0.4567  0.4567  0.4916  0.4916  0.3099  0.3099  0.3434  0.3434  0.4185
  0.4185  0.4195  0.4195  0.3975  0.3975  0.3498  0.3558  0.3558

  free energy =  -0.143495484597E+04  energy without entropy=  -0.143496173964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4645(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0704
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1670: real time    2.1672
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.2315: real time    2.2651

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2385501E-04  (-0.4705139E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.6680352 magnetization 

  free energy =  -0.143495486983E+04  energy without entropy=  -0.143496165658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5588: real time    0.5591
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0648: real time    0.0651
    FORHAR:  cpu time    0.0408: real time    0.0414
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17308.95115-16932.58033-17239.32828  -175.03687  -287.81152   -10.22386
  Hartree  2464.25427  2767.80517  2515.19088  -146.48144  -268.33451   -32.15174
  E(xc)   -3989.02077 -3989.63026 -3990.70009     0.95943     1.06721     1.45790
  Local    2546.06066  1875.28726  2436.82406   314.24104   555.05974    41.29578
  n-local -2682.84259 -2682.84259 -2682.84259     0.00000     0.00000     0.00000
  augment  1407.78122  1407.78122  1407.78122     0.00000     0.00000     0.00000
  Kinetic 10507.91092 10503.42449 10496.82495     4.01400     8.23576     1.43941
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.43891   -26.38651   -31.88132    -2.30384     8.21668     1.81748
  in kB     -21.62253   -18.74387   -22.64716    -1.63655     5.83678     1.29106
  external pressure =      -21.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.33 kB
  Total+kin.    -6.428       3.095      -3.644      -2.502       6.122       1.418


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.95486983 eV

  energy  without entropy=    -1434.96165658  energy(sigma->0) =    -1434.95713208
 
 d Force = 0.1809141E-01[-0.125E+00, 0.162E+00]  d Energy = 0.1780484E-01 0.287E-03
 d Force =-0.5194159E+01[-0.772E+01,-0.267E+01]  d Ewald  =-0.5194354E+01 0.195E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.954870  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.556182 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5410: real time    0.5926
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4629.38       4578.05

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.4097: real time   15.7736


--------------------------------------- Iteration   4646(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0673
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6985: real time    3.6989
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8287: real time    3.8557

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1277178E-01  (-0.5458473E-02)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6698409 magnetization 

  free energy =  -0.143496761775E+04  energy without entropy=  -0.143497310416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4646(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0889
    SETDIJ:  cpu time    0.0247: real time    0.0533
     EDDAV:  cpu time    3.6426: real time    3.6429
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7722: real time    3.8541

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9471192E-02  (-0.1014262E-01)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6633075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8128
  2.1339  2.1339  1.9932  1.9932  1.5737  1.5737  1.3459  1.3459  0.9019  0.9019
  0.9874  0.9874  0.7213  0.7213  0.6473  0.6473  0.5814  0.5814  0.5014  0.5014
  0.3943  0.3943  0.4504  0.4504  0.3333  0.3333  0.3154  0.3154  0.2976  0.3910
  0.3910  0.4467  0.3984  0.3984  0.3629

  free energy =  -0.143497708895E+04  energy without entropy=  -0.143498279826E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4646(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0757
    SETDIJ:  cpu time    0.0252: real time    0.0257
     EDDAV:  cpu time    3.4439: real time    3.4444
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5715: real time    3.6141

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4023318E-03  (-0.5702140E-03)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6647737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8109
  2.0672  2.0672  2.1377  2.1377  1.5453  1.5453  1.3816  1.3816  1.0212  1.0212
  0.8669  0.8669  0.7856  0.7856  0.6581  0.6581  0.5970  0.5970  0.4930  0.4930
  0.4044  0.4044  0.4517  0.4517  0.3235  0.3235  0.2957  0.2957  0.3622  0.3622
  0.3936  0.3936  0.3891  0.3891  0.4373  0.4069

  free energy =  -0.143497749128E+04  energy without entropy=  -0.143498344771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4646(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0712
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3351: real time    2.3354
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4078: real time    2.4342

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1346303E-04  (-0.6332474E-04)
 number of electron     895.9999893 magnetization 
 augmentation part      199.6647737 magnetization 

  free energy =  -0.143497750474E+04  energy without entropy=  -0.143498334943E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0642: real time    0.0642
    FORLOC:  cpu time    0.0370: real time    0.0369
    FORNL :  cpu time    0.5581: real time    0.5584
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17288.93726-16926.85898-17259.41879  -160.56984  -286.48657    -3.66698
  Hartree  2478.14684  2773.25736  2501.89219  -134.61734  -268.52503   -26.45198
  E(xc)   -3988.97714 -3989.60526 -3990.62127     1.02839     1.21785     1.56113
  Local    2512.48400  1863.73421  2470.10955   287.57453   554.18707    28.43644
  n-local -2682.71290 -2682.71290 -2682.71290     0.00000     0.00000     0.00000
  augment  1407.77151  1407.77151  1407.77151     0.00000     0.00000     0.00000
  Kinetic 10507.46649 10503.85258 10496.64445     4.15304     7.60797     1.78013
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.38993   -26.19295   -31.96674    -2.43122     8.00128     1.65875
  in kB     -21.58774   -18.60638   -22.70783    -1.72703     5.68378     1.17830
  external pressure =      -20.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.29 kB
  Total+kin.    -6.252       3.073      -3.681      -2.512       6.030       1.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97750474 eV

  energy  without entropy=    -1434.98334943  energy(sigma->0) =    -1434.97945297
 
 d Force = 0.2290835E-01[-0.122E+00, 0.167E+00]  d Energy = 0.2263491E-01 0.273E-03
 d Force =-0.5644615E+01[-0.819E+01,-0.310E+01]  d Ewald  =-0.5644671E+01 0.559E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.977505  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.578817 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5411: real time    0.5947
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4628.53       4579.73

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.994
     LOOP+:  cpu time   15.5407: real time   15.9332


--------------------------------------- Iteration   4647(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0911
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7348: real time    3.7351
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8643: real time    3.9150

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1202453E-01  (-0.5940024E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6649745 magnetization 

  free energy =  -0.143498951581E+04  energy without entropy=  -0.143499459616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4647(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0657: real time    0.1063
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6689: real time    3.6705
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8277: real time    3.8704

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9852853E-02  (-0.1050187E-01)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6601542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8151
  2.1166  2.1166  2.2090  2.1246  1.6159  1.6159  1.3467  1.3467  1.1207  1.1207
  0.8715  0.8715  0.8785  0.8785  0.7235  0.7235  0.5868  0.5868  0.4913  0.4913
  0.4095  0.4095  0.5277  0.5277  0.2724  0.2724  0.3401  0.3401  0.4242  0.4242
  0.3531  0.3531  0.3402  0.4502  0.4502  0.4186  0.4186  0.4038

  free energy =  -0.143499936866E+04  energy without entropy=  -0.143500440279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4647(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0950
    SETDIJ:  cpu time    0.0255: real time    0.0264
     EDDAV:  cpu time    3.5465: real time    3.5468
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6783: real time    3.7381

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4338323E-03  (-0.5689768E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6608964 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8126
  2.1091  2.1091  2.2037  2.1270  1.6221  1.6221  1.3381  1.3381  1.1591  1.1591
  0.8400  0.8400  0.9146  0.9146  0.7874  0.7874  0.5799  0.5799  0.4823  0.4823
  0.5740  0.5740  0.4130  0.4130  0.3402  0.3402  0.2739  0.2739  0.4130  0.4130
  0.3324  0.4494  0.4494  0.4583  0.3827  0.3827  0.4135  0.4135  0.3855

  free energy =  -0.143499980249E+04  energy without entropy=  -0.143500462720E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4647(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0669
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2307: real time    2.2310
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3020: real time    2.3251

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4043517E-04  (-0.5866861E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6608964 magnetization 

  free energy =  -0.143499984293E+04  energy without entropy=  -0.143500474347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5549: real time    0.5552
    STRESS:  cpu time    0.1961: real time    0.1961
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0418: real time    0.0421
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17267.45542-16921.58664-17279.98669  -146.37203  -286.20159     1.72029
  Hartree  2493.06858  2778.61891  2488.28533  -122.95562  -269.23646   -21.62997
  E(xc)   -3988.94948 -3989.57735 -3990.55464     1.09756     1.35802     1.66739
  Local    2476.43738  1852.73380  2504.16316   261.43918   554.91356    17.68406
  n-local -2682.62810 -2682.62810 -2682.62810     0.00000     0.00000     0.00000
  augment  1407.75983  1407.75983  1407.75983     0.00000     0.00000     0.00000
  Kinetic 10507.11317 10504.23412 10496.60383     4.28252     6.94443     2.01813
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.28552   -26.07691   -31.98876    -2.50839     7.77796     1.45990
  in kB     -21.51357   -18.52395   -22.72348    -1.78186     5.52513     1.03706
  external pressure =      -20.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.24 kB
  Total+kin.    -6.028       2.985      -3.675      -2.492       5.933       1.488


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99984293 eV

  energy  without entropy=    -1435.00474347  energy(sigma->0) =    -1435.00147644
 
 d Force = 0.2256352E-01[-0.123E+00, 0.168E+00]  d Energy = 0.2233819E-01 0.225E-03
 d Force =-0.6186528E+01[-0.875E+01,-0.362E+01]  d Ewald  =-0.6186438E+01-0.904E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1127


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.999843  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.601156 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5302: real time    0.7051
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4627.55       4577.91

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6051: real time   16.0596


--------------------------------------- Iteration   4648(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0699
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7886: real time    3.7889
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9150: real time    3.9480

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.7423313E-02  (-0.5179714E-02)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6627054 magnetization 

  free energy =  -0.143500722581E+04  energy without entropy=  -0.143501040216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4648(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0691: real time    0.0950
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6312: real time    3.6315
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8203

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9200851E-02  (-0.9850359E-02)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6599983 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.1071  2.0394  2.0394  1.7037  1.7037  1.4250  1.4250  1.2653  1.2653  1.1913
  0.7851  0.7851  0.8695  0.8695  0.7419  0.7419  0.6447  0.4688  0.4688  0.2932
  0.2932  0.3945  0.3945  0.2864  0.4363  0.4363  0.4871  0.4871  0.3379  0.3379
  0.3796  0.3796  0.4552  0.4552  0.4075  0.4228

  free energy =  -0.143501642666E+04  energy without entropy=  -0.143501984355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4648(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0719
    SETDIJ:  cpu time    0.0256: real time    0.0266
     EDDAV:  cpu time    3.5280: real time    3.5283
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6702: real time    3.6953

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4235347E-03  (-0.5531053E-03)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6594238 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8166
  2.0969  2.0668  2.0668  1.7525  1.7525  1.4747  1.4747  1.2976  1.2976  1.1875
  0.8149  0.8149  0.8644  0.8644  0.7740  0.7740  0.6440  0.4869  0.4869  0.5227
  0.5227  0.2916  0.2916  0.3907  0.3907  0.5180  0.3009  0.3009  0.4351  0.4351
  0.3473  0.4187  0.4187  0.3785  0.3785  0.4584  0.4207

  free energy =  -0.143501685019E+04  energy without entropy=  -0.143502008047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4648(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0730
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2325: real time    2.2328
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2956: real time    2.3332

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3091284E-04  (-0.5765554E-04)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6594238 magnetization 

  free energy =  -0.143501688110E+04  energy without entropy=  -0.143502015105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5521: real time    0.5524
    STRESS:  cpu time    0.1969: real time    0.1969
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17244.86120-16916.64829-17300.71080  -132.58192  -287.00714     5.82388
  Hartree  2508.72233  2783.54237  2474.80544  -111.77787  -270.61825   -17.74418
  E(xc)   -3988.93848 -3989.55150 -3990.50038     1.16709     1.48078     1.76530
  Local    2438.58696  1842.53903  2538.21609   236.27573   557.40973     9.22140
  n-local -2682.57202 -2682.57202 -2682.57202     0.00000     0.00000     0.00000
  augment  1407.76161  1407.76161  1407.76161     0.00000     0.00000     0.00000
  Kinetic 10506.80734 10504.55823 10496.64695     4.39832     6.27316     2.19350
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.12494   -26.00206   -31.98459    -2.51866     7.53829     1.25990
  in kB     -21.39949   -18.47077   -22.72052    -1.78915     5.35489     0.89498
  external pressure =      -20.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.18 kB
  Total+kin.    -5.761       2.861      -3.651      -2.431       5.822       1.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.01688110 eV

  energy  without entropy=    -1435.02015105  energy(sigma->0) =    -1435.01797109
 
 d Force = 0.1750204E-01[-0.129E+00, 0.164E+00]  d Energy = 0.1703818E-01 0.464E-03
 d Force =-0.6807886E+01[-0.939E+01,-0.423E+01]  d Ewald  =-0.6807672E+01-0.215E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.016881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.618194 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5303: real time    0.5847
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36873.84 KBytes
  max/ min on nodes  :       4627.97       4578.19

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6216: real time   15.8746


--------------------------------------- Iteration   4649(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0855
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8009: real time    3.8012
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9329: real time    3.9776

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1184361E-02  (-0.4922788E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6628330 magnetization 

  free energy =  -0.143501566583E+04  energy without entropy=  -0.143501562290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4649(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0716
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6323: real time    3.6326
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.7997

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8934014E-02  (-0.9502017E-02)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6584282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8158
  2.0597  2.0597  2.0707  1.7745  1.7745  1.5503  1.5503  1.3197  1.3197  1.2193
  0.7787  0.7787  0.9321  0.9321  0.8237  0.8237  0.6669  0.6669  0.6339  0.6339
  0.4771  0.4771  0.4100  0.4100  0.2954  0.2954  0.4384  0.4384  0.2818  0.3781
  0.3781  0.4342  0.4342  0.3193  0.3449  0.3773  0.4401  0.3997  0.4192

  free energy =  -0.143502459985E+04  energy without entropy=  -0.143502473109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4649(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0687
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4521: real time    3.4524
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5832: real time    3.6158

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4037014E-03  (-0.5094813E-03)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6584927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.0110  2.0110  1.9341  1.7895  1.7895  1.4232  1.3798  1.3798  1.1064  0.9101
  0.9101  0.7625  0.7625  0.8226  0.8226  0.6224  0.6224  0.7070  0.4052  0.4052
  0.3123  0.3123  0.2828  0.2828  0.4702  0.4702  0.4598  0.4598  0.4544  0.4544
  0.3980  0.3980  0.3808  0.3808  0.4152

  free energy =  -0.143502500355E+04  energy without entropy=  -0.143502516742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4649(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0681
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2091: real time    2.2093
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2830: real time    2.3060

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3941436E-04  (-0.5494660E-04)
 number of electron     895.9999907 magnetization 
 augmentation part      199.6584927 magnetization 

  free energy =  -0.143502504296E+04  energy without entropy=  -0.143502518980E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5628: real time    0.5632
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.52033-16911.94561-17321.26483  -119.33623  -288.92952     8.53792
  Hartree  2525.04997  2788.06824  2461.31215  -101.15305  -272.65141   -15.01340
  E(xc)   -3988.94186 -3989.53532 -3990.45848     1.23785     1.58274     1.84914
  Local    2399.35288  1833.00556  2572.11183   212.30217   561.65084     3.38553
  n-local -2682.56679 -2682.56679 -2682.56679     0.00000     0.00000     0.00000
  augment  1407.76902  1407.76902  1407.76902     0.00000     0.00000     0.00000
  Kinetic 10506.55682 10504.90269 10496.75188     4.49295     5.61349     2.33065
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.93177   -25.93368   -31.97668    -2.45632     7.26614     1.08984
  in kB     -21.26228   -18.42220   -22.71490    -1.74487     5.16156     0.77417
  external pressure =      -20.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.12 kB
  Total+kin.    -5.472       2.731      -3.624      -2.324       5.686       1.498


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02504296 eV

  energy  without entropy=    -1435.02518980  energy(sigma->0) =    -1435.02509191
 
 d Force = 0.8505586E-02[-0.139E+00, 0.156E+00]  d Energy = 0.8161857E-02 0.344E-03
 d Force =-0.7490167E+01[-0.101E+02,-0.490E+01]  d Ewald  =-0.7489769E+01-0.397E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1039


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.025043  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.626356 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5395: real time    0.6308
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4631.34       4577.06

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5519: real time   15.8339


--------------------------------------- Iteration   4650(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1113
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7467: real time    3.7568
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8776: real time    3.9582

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1312738E-01  (-0.4901386E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.6630222 magnetization 

  free energy =  -0.143501187617E+04  energy without entropy=  -0.143500650619E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4650(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0913
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6644: real time    3.6647
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7947: real time    3.8499

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9247989E-02  (-0.9851650E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.6565038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8104
  2.0741  2.0200  2.0200  1.7842  1.7842  1.3578  1.3578  1.3890  1.0991  1.0991
  1.0978  0.8215  0.8215  0.7211  0.7211  0.7055  0.7055  0.6420  0.3746  0.3746
  0.5584  0.5584  0.3094  0.3094  0.2601  0.4515  0.4515  0.2953  0.4696  0.4696
  0.4473  0.4473  0.3495  0.3495  0.3967  0.4460  0.4460

  free energy =  -0.143502112415E+04  energy without entropy=  -0.143501568766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4650(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0724
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4487: real time    3.4491
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5784: real time    3.6166

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4053991E-03  (-0.5471115E-03)
 number of electron     895.9999950 magnetization 
 augmentation part      199.6575480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8072
  2.0699  2.0699  2.0440  1.8166  1.8166  1.3644  1.3644  1.3905  1.1015  1.1015
  1.0937  0.7776  0.7776  0.8042  0.8042  0.8118  0.8118  0.7194  0.4968  0.4968
  0.3769  0.3769  0.4816  0.4816  0.3075  0.3075  0.2544  0.2768  0.4556  0.4556
  0.4069  0.4069  0.3387  0.4261  0.4261  0.3795  0.3795  0.4016

  free energy =  -0.143502152955E+04  energy without entropy=  -0.143501625625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4650(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0819
    SETDIJ:  cpu time    0.0253: real time    0.0260
     EDDAV:  cpu time    2.2571: real time    2.2574
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3211: real time    2.3675

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4109924E-04  (-0.5789680E-04)
 number of electron     895.9999950 magnetization 
 augmentation part      199.6575480 magnetization 

  free energy =  -0.143502157065E+04  energy without entropy=  -0.143501628476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17197.79835-16907.39804-17341.32166  -106.76990  -291.97037     9.76933
  Hartree  2541.70716  2792.70513  2448.43165   -91.12903  -275.43785   -13.60819
  E(xc)   -3988.96587 -3989.54079 -3990.43454     1.30088     1.66099     1.91237
  Local    2359.46892  1823.59709  2604.98338   189.65934   567.75143     0.47741
  n-local -2682.60848 -2682.60848 -2682.60848     0.00000     0.00000     0.00000
  augment  1407.76307  1407.76307  1407.76307     0.00000     0.00000     0.00000
  Kinetic 10506.32447 10505.28739 10496.85839     4.59442     5.00671     2.46399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.74056   -25.82611   -31.95967    -2.34429     7.01091     1.01491
  in kB     -21.12645   -18.34579   -22.70281    -1.66529     4.98026     0.72095
  external pressure =      -20.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -2.05 kB
  Total+kin.    -5.191       2.633      -3.591      -2.187       5.559       1.542


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02157065 eV

  energy  without entropy=    -1435.01628476  energy(sigma->0) =    -1435.01980869
 
 d Force =-0.3142374E-02[-0.150E+00, 0.144E+00]  d Energy =-0.3472309E-02 0.330E-03
 d Force =-0.8213578E+01[-0.108E+02,-0.561E+01]  d Ewald  =-0.8213032E+01-0.547E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1156


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.021571  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.622883 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5414: real time    0.6295
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4631.48       4576.92

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5371: real time   15.9864


--------------------------------------- Iteration   4651(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0662
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7393: real time    3.7396
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    3.8695: real time    3.9155

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2702227E-01  (-0.5437433E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6610581 magnetization 

  free energy =  -0.143499450729E+04  energy without entropy=  -0.143498124147E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4651(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0695
    SETDIJ:  cpu time    0.0258: real time    0.0492
     EDDAV:  cpu time    3.6857: real time    3.6860
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0577: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8159: real time    3.8736

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9944421E-02  (-0.1052146E-01)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6576162 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.0257  2.0257  1.7710  1.7710  1.3273  1.3273  1.2397  1.2397  1.0811  1.0811
  1.0180  0.8507  0.8507  0.7269  0.7269  0.5954  0.5954  0.5402  0.5402  0.4419
  0.4419  0.2434  0.3522  0.3522  0.5024  0.3041  0.3041  0.4120  0.4120  0.4344
  0.4344  0.3632  0.3632  0.3716  0.3716

  free energy =  -0.143500445171E+04  energy without entropy=  -0.143499134733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4651(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0988
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4597: real time    3.4600
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5903: real time    3.6525

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4352308E-03  (-0.5499492E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6580556 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.0220  2.0220  1.7715  1.7715  1.3370  1.3370  1.2462  1.2462  1.1024  1.1024
  1.0229  0.8500  0.8500  0.6153  0.6153  0.7488  0.7488  0.5465  0.5465  0.3994
  0.3994  0.2527  0.3535  0.3535  0.4803  0.4803  0.4440  0.4440  0.3023  0.3218
  0.3218  0.4386  0.4386  0.3709  0.3942  0.3942

  free energy =  -0.143500488694E+04  energy without entropy=  -0.143499182074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4651(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0659
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2287: real time    2.2289
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2929: real time    2.3230

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4320548E-04  (-0.5650293E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.6580556 magnetization 

  free energy =  -0.143500493014E+04  energy without entropy=  -0.143499180211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0363: real time    0.0364
    FORNL :  cpu time    0.5553: real time    0.5555
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.05499-16902.94125-17360.56183   -95.01194  -296.10616     9.44288
  Hartree  2558.41356  2797.10422  2436.24663   -81.77698  -278.66112   -13.43607
  E(xc)   -3989.00484 -3989.56447 -3990.41917     1.36141     1.71235     1.95248
  Local    2319.49774  1814.54685  2636.35993   168.58117   575.32064     0.45509
  n-local -2682.67324 -2682.67324 -2682.67324     0.00000     0.00000     0.00000
  augment  1407.76010  1407.76010  1407.76010     0.00000     0.00000     0.00000
  Kinetic 10506.14414 10505.80204 10496.96602     4.68903     4.47341     2.60658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.54902   -25.59722   -31.95305    -2.15730     6.73913     1.02097
  in kB     -20.99039   -18.18320   -22.69811    -1.53245     4.78719     0.72525
  external pressure =      -20.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.95 kB
  Total+kin.    -4.920       2.631      -3.565      -2.003       5.416       1.609


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.00493014 eV

  energy  without entropy=    -1434.99180211  energy(sigma->0) =    -1435.00055413
 
 d Force =-0.1616665E-01[-0.163E+00, 0.131E+00]  d Energy =-0.1664051E-01 0.474E-03
 d Force =-0.8960271E+01[-0.116E+02,-0.636E+01]  d Ewald  =-0.8959610E+01-0.661E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.004930  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.606243 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5404: real time    0.6020
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36888.89 KBytes
  max/ min on nodes  :       4633.73       4577.77

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5363: real time   15.8602


--------------------------------------- Iteration   4652(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0863
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7972: real time    3.7975
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9272: real time    3.9736

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4196707E-01  (-0.6197564E-02)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6647718 magnetization 

  free energy =  -0.143496291987E+04  energy without entropy=  -0.143493989225E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4652(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6447: real time    3.6450
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7747: real time    3.8079

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1090331E-01  (-0.1145155E-01)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6596165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7830
  2.0578  2.0578  1.7808  1.7808  1.3046  1.3046  1.2535  1.2535  1.1140  1.1140
  0.9695  0.9695  1.0249  0.7000  0.7000  0.7154  0.7154  0.6081  0.6081  0.4420
  0.4420  0.5613  0.5613  0.2476  0.3571  0.3571  0.2884  0.4207  0.4207  0.3306
  0.3306  0.4244  0.4244  0.4542  0.4542  0.3895  0.3895  0.4270

  free energy =  -0.143497382318E+04  energy without entropy=  -0.143495068974E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4652(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0813
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4692: real time    3.4700
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5997: real time    3.6460

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4950908E-03  (-0.5995054E-03)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6596412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7808
  2.0648  2.0648  1.7949  1.7949  1.3190  1.3190  1.2436  1.2436  1.1562  1.1562
  0.9826  0.9826  1.0247  0.5926  0.5926  0.7784  0.7784  0.6818  0.6818  0.4547
  0.4547  0.4922  0.4922  0.5403  0.5403  0.2498  0.3676  0.3676  0.4290  0.4290
  0.4425  0.4425  0.2887  0.3370  0.3370  0.3319  0.4337  0.3841  0.3841

  free energy =  -0.143497431827E+04  energy without entropy=  -0.143495129559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4652(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0774
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2912: real time    2.2914
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3555: real time    2.4046

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4458672E-04  (-0.6126271E-04)
 number of electron     896.0000010 magnetization 
 augmentation part      199.6596412 magnetization 

  free energy =  -0.143497436285E+04  energy without entropy=  -0.143495134336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.64080-16898.52674-17378.68027   -84.18651  -301.29182     7.50648
  Hartree  2575.55831  2801.33072  2424.88535   -73.24030  -282.70410   -14.62444
  E(xc)   -3989.05447 -3989.61123 -3990.41294     1.41508     1.73671     1.96707
  Local    2279.49050  1805.82013  2665.94162   149.29679   584.72782     3.53183
  n-local -2682.76670 -2682.76670 -2682.76670     0.00000     0.00000     0.00000
  augment  1407.75978  1407.75978  1407.75978     0.00000     0.00000     0.00000
  Kinetic 10505.99914 10506.45373 10497.06163     4.79560     4.04505     2.77049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.28572   -25.17179   -31.84300    -1.91934     6.51367     1.15143
  in kB     -20.80335   -17.88099   -22.61994    -1.36342     4.62704     0.81792
  external pressure =      -20.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.77 kB
  Total+kin.    -4.610       2.780      -3.467      -1.787       5.302       1.726


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.97436285 eV

  energy  without entropy=    -1434.95134336  energy(sigma->0) =    -1434.96668969
 
 d Force =-0.2984428E-01[-0.176E+00, 0.117E+00]  d Energy =-0.3056729E-01 0.723E-03
 d Force =-0.9711336E+01[-0.123E+02,-0.711E+01]  d Ewald  =-0.9710545E+01-0.791E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1196


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.974363  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.575675 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5459: real time    0.6792
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4636.83       4574.39

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6480: real time   16.1326


--------------------------------------- Iteration   4653(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0682
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7601: real time    3.7604
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0636
    --------------------------------------------
      LOOP:  cpu time    3.8917: real time    3.9810

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5654372E-01  (-0.7191430E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.6665177 magnetization 

  free energy =  -0.143491777455E+04  energy without entropy=  -0.143488353124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4653(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6395: real time    3.6398
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8036

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1210396E-01  (-0.1266368E-01)
 number of electron     896.0000113 magnetization 
 augmentation part      199.6634803 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.0821  2.0821  1.5556  1.5556  1.3448  1.3052  1.3052  1.1293  1.1293  1.0165
  1.0165  0.8885  0.8885  0.6868  0.6868  0.7021  0.7021  0.4697  0.4697  0.2764
  0.2764  0.2816  0.3829  0.3829  0.4637  0.4637  0.5055  0.3394  0.3394  0.4578
  0.4578  0.4637  0.4272  0.4272  0.3964  0.3964

  free energy =  -0.143492987851E+04  energy without entropy=  -0.143489564028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4653(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0785
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4106: real time    3.4109
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5564: real time    3.5844

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5282727E-03  (-0.6455762E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.6631058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7653
  2.0736  2.0736  1.5024  1.5024  1.3061  1.3061  1.2792  1.2792  1.1599  1.0496
  1.0496  0.8901  0.8901  0.6870  0.6870  0.7002  0.7002  0.4973  0.4973  0.5038
  0.5038  0.2623  0.2897  0.2897  0.3878  0.3878  0.5014  0.3357  0.3357  0.4376
  0.4376  0.4179  0.4179  0.4645  0.3943  0.4084  0.4084

  free energy =  -0.143493040678E+04  energy without entropy=  -0.143489633907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4653(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0831
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3542: real time    2.3545
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4270: real time    2.4639

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5258978E-04  (-0.6943656E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.6631058 magnetization 

  free energy =  -0.143493045937E+04  energy without entropy=  -0.143489635298E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5655: real time    0.5657
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17127.88484-16894.12019-17395.39371   -74.41040  -307.46135     3.93883
  Hartree  2592.24151  2805.40033  2414.43024   -65.53940  -287.19404   -17.19891
  E(xc)   -3989.10917 -3989.67720 -3990.41154     1.46412     1.73109     1.95180
  Local    2240.59274  1797.29651  2693.27558   131.95886   595.48561     9.73802
  n-local -2682.93233 -2682.93233 -2682.93233     0.00000     0.00000     0.00000
  augment  1407.78184  1407.78184  1407.78184     0.00000     0.00000     0.00000
  Kinetic 10505.89384 10507.26395 10497.15389     4.89986     3.74844     2.95181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.04789   -24.61857   -31.72751    -1.62697     6.30975     1.38154
  in kB     -20.63440   -17.48800   -22.53790    -1.15573     4.48218     0.98139
  external pressure =      -20.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.55 kB
  Total+kin.    -4.333       3.035      -3.365      -1.537       5.200       1.873


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.93045937 eV

  energy  without entropy=    -1434.89635298  energy(sigma->0) =    -1434.91909057
 
 d Force =-0.4335221E-01[-0.189E+00, 0.103E+00]  d Energy =-0.4390348E-01 0.551E-03
 d Force =-0.1044978E+02[-0.131E+02,-0.785E+01]  d Ewald  =-0.1044891E+02-0.869E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1357


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.930459  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.531772 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5183: real time    0.6829
    FEWALD:  cpu time    0.0087: real time    0.0092

 real space projection operators:
  total allocation   :      36888.47 KBytes
  max/ min on nodes  :       4639.36       4576.92

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6030: real time   16.0884


--------------------------------------- Iteration   4654(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0793
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7462: real time    3.7465
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9175

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6712927E-01  (-0.5071370E-02)
 number of electron     896.0000240 magnetization 
 augmentation part      199.6735942 magnetization 

  free energy =  -0.143486327751E+04  energy without entropy=  -0.143481772421E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4654(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0777
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6537: real time    3.6540
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0602
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7906: real time    3.8255

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1023885E-01  (-0.1081331E-01)
 number of electron     896.0000240 magnetization 
 augmentation part      199.6649285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.1023  2.1023  1.5764  1.5764  1.4117  1.2801  1.2801  1.2838  1.2838  1.0704
  1.0704  0.9086  0.9086  0.6826  0.6826  0.7135  0.7135  0.5963  0.5963  0.4624
  0.4624  0.4729  0.4729  0.2850  0.2850  0.3499  0.3499  0.2834  0.5021  0.4812
  0.4812  0.4184  0.4184  0.3568  0.3568  0.4272  0.4272  0.3290  0.3694

  free energy =  -0.143487351636E+04  energy without entropy=  -0.143482792353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4654(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0757
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4227: real time    3.4230
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5520: real time    3.5935

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4586871E-03  (-0.5423868E-03)
 number of electron     896.0000240 magnetization 
 augmentation part      199.6667338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  2.2123  2.1042  1.3981  1.3981  1.4015  1.2975  1.2975  1.1193  1.1193  1.0045
  0.6516  0.6516  0.6558  0.6558  0.7745  0.7745  0.4812  0.4812  0.5441  0.5441
  0.5196  0.2685  0.2855  0.2855  0.3267  0.3267  0.3824  0.3824  0.4734  0.4734
  0.4347  0.4347  0.3615  0.3615  0.4027

  free energy =  -0.143487397505E+04  energy without entropy=  -0.143482839220E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4654(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0669
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3079: real time    2.3081
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3801: real time    2.4021

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5126978E-04  (-0.6136307E-04)
 number of electron     896.0000240 magnetization 
 augmentation part      199.6667338 magnetization 

  free energy =  -0.143487402632E+04  energy without entropy=  -0.143482842328E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5590: real time    0.5592
    STRESS:  cpu time    0.2026: real time    0.2026
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17106.09529-16889.70293-17410.44616   -65.78951  -314.53257    -1.24802
  Hartree  2608.61643  2809.23597  2405.41630   -58.83332  -292.16692   -21.05598
  E(xc)   -3989.18380 -3989.77491 -3990.43034     1.50261     1.69662     1.90600
  Local    2202.95432  1789.04927  2717.59387   116.79398   607.55534    18.94108
  n-local -2683.09007 -2683.09007 -2683.09007     0.00000     0.00000     0.00000
  augment  1407.78849  1407.78849  1407.78849     0.00000     0.00000     0.00000
  Kinetic 10505.82061 10508.18233 10497.22783     5.02457     3.58555     3.15674
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.82079   -23.94333   -31.57157    -1.30167     6.13801     1.69982
  in kB     -20.47308   -17.00834   -22.42712    -0.92465     4.36019     1.20748
  external pressure =      -19.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.31 kB
  Total+kin.    -4.077       3.393      -3.237      -1.267       5.115       2.041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.87402632 eV

  energy  without entropy=    -1434.82842328  energy(sigma->0) =    -1434.85882530
 
 d Force =-0.5597499E-01[-0.201E+00, 0.892E-01]  d Energy =-0.5643305E-01 0.458E-03
 d Force =-0.1115536E+02[-0.137E+02,-0.856E+01]  d Ewald  =-0.1115442E+02-0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.874026  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.475339 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5175: real time    0.5739
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36880.73 KBytes
  max/ min on nodes  :       4639.36       4574.11

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5330: real time   15.8416


--------------------------------------- Iteration   4655(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0644
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7375: real time    3.7378
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8654: real time    3.8914

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.7902519E-01  (-0.5468790E-02)
 number of electron     896.0000342 magnetization 
 augmentation part      199.6734671 magnetization 

  free energy =  -0.143479494986E+04  energy without entropy=  -0.143473790261E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4655(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0684
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6982: real time    3.6985
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8622

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1064819E-01  (-0.1121083E-01)
 number of electron     896.0000341 magnetization 
 augmentation part      199.6688876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7555
  2.2370  2.0979  1.4373  1.4373  1.3384  1.3384  1.3510  1.2896  0.9837  0.9837
  0.8358  0.8358  0.6256  0.6256  0.8176  0.8176  0.5598  0.5598  0.5570  0.5570
  0.4390  0.4390  0.3038  0.3038  0.2857  0.2857  0.2839  0.5244  0.5244  0.4645
  0.4645  0.3925  0.3925  0.3587  0.3587  0.4451  0.4016

  free energy =  -0.143480559805E+04  energy without entropy=  -0.143474872414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4655(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0674
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4357: real time    3.4360
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5750: real time    3.5981

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4813110E-03  (-0.5642647E-03)
 number of electron     896.0000341 magnetization 
 augmentation part      199.6698275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7573
  2.2102  2.0828  1.4456  1.4456  1.4213  1.3317  1.3317  1.2440  1.1042  1.1042
  0.8771  0.8049  0.8049  0.6999  0.6999  0.7816  0.5854  0.5854  0.5050  0.5050
  0.5521  0.5521  0.4408  0.4408  0.5046  0.5046  0.3623  0.3623  0.2854  0.2854
  0.2888  0.2888  0.4023  0.4023  0.3471  0.3471  0.4375  0.4033

  free energy =  -0.143480607936E+04  energy without entropy=  -0.143474924410E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4655(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0722
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2262: real time    2.2264
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3032: real time    2.3261

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4914065E-04  (-0.6169832E-04)
 number of electron     896.0000341 magnetization 
 augmentation part      199.6698275 magnetization 

  free energy =  -0.143480612850E+04  energy without entropy=  -0.143474928339E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5582: real time    0.5585
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.55296-16885.27043-17423.61009   -58.41732  -322.40882    -8.00738
  Hartree  2624.31045  2812.91390  2397.43502   -52.85558  -297.61932   -26.33132
  E(xc)   -3989.27672 -3989.90149 -3990.47277     1.53265     1.63193     1.82769
  Local    2167.14238  1780.94821  2739.01562   103.64217   620.80335    31.21247
  n-local -2683.28980 -2683.28980 -2683.28980     0.00000     0.00000     0.00000
  augment  1407.77538  1407.77538  1407.77538     0.00000     0.00000     0.00000
  Kinetic 10505.81315 10509.15954 10497.32639     5.16859     3.55695     3.37975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.70960   -23.29618   -31.45172    -0.92949     5.96409     2.08120
  in kB     -20.39410   -16.54863   -22.34199    -0.66027     4.23664     1.47839
  external pressure =      -19.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.10 kB
  Total+kin.    -3.917       3.748      -3.136      -0.967       5.024       2.213


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.80612850 eV

  energy  without entropy=    -1434.74928339  energy(sigma->0) =    -1434.78718013
 
 d Force =-0.6749383E-01[-0.212E+00, 0.771E-01]  d Energy =-0.6789781E-01 0.404E-03
 d Force =-0.1181226E+02[-0.144E+02,-0.923E+01]  d Ewald  =-0.1181128E+02-0.984E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1633


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0448

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.806129  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.407441 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5341: real time    0.7097
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4643.30       4576.08

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5415: real time   16.0188


--------------------------------------- Iteration   4656(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0644
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6682: real time    3.6686
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8013: real time    3.8251

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8782172E-01  (-0.4897519E-02)
 number of electron     896.0000426 magnetization 
 augmentation part      199.6770034 magnetization 

  free energy =  -0.143471825765E+04  energy without entropy=  -0.143465050508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4656(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.5993: real time    3.5996
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7384: real time    3.7563

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9020180E-02  (-0.9598998E-02)
 number of electron     896.0000426 magnetization 
 augmentation part      199.6724349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  2.1042  2.1042  1.5129  1.5129  1.4219  1.3493  1.3493  1.0769  1.0769  0.9833
  0.7688  0.7688  0.7201  0.7201  0.5732  0.5732  0.7006  0.5584  0.5584  0.4497
  0.4497  0.3832  0.3832  0.3366  0.3366  0.2696  0.3060  0.3060  0.5227  0.5227
  0.4305  0.4305  0.4607  0.3659  0.3659

  free energy =  -0.143472727783E+04  energy without entropy=  -0.143465952831E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4656(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0666
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.3516: real time    3.3521
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0614
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.4930: real time    3.5141

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4047087E-03  (-0.4868452E-03)
 number of electron     896.0000426 magnetization 
 augmentation part      199.6725963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.1091  2.1091  1.5807  1.5807  1.4456  1.3441  1.3441  1.0726  1.0726  0.9825
  0.8320  0.8320  0.6121  0.6121  0.7125  0.7125  0.5788  0.5788  0.6571  0.4565
  0.4565  0.3782  0.3782  0.3397  0.3397  0.5094  0.5094  0.4394  0.4394  0.4733
  0.2740  0.2740  0.3282  0.3496  0.3496  0.3918

  free energy =  -0.143472768253E+04  energy without entropy=  -0.143465991429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4656(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0581: real time    0.1155
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1775: real time    2.1777
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2632: real time    2.3210

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2857442E-04  (-0.5185885E-04)
 number of electron     896.0000426 magnetization 
 augmentation part      199.6725963 magnetization 

  free energy =  -0.143472771111E+04  energy without entropy=  -0.143465994385E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17066.50781-16880.83262-17434.68925   -52.37032  -330.98152   -16.25434
  Hartree  2639.56500  2816.34795  2390.83876   -47.86722  -303.41738   -32.84959
  E(xc)   -3989.38642 -3990.05433 -3990.53774     1.55708     1.54151     1.72417
  Local    2133.23253  1773.14736  2757.07977    92.85765   635.00615    46.30711
  n-local -2683.49193 -2683.49193 -2683.49193     0.00000     0.00000     0.00000
  augment  1407.74093  1407.74093  1407.74093     0.00000     0.00000     0.00000
  Kinetic 10505.87656 10510.14873 10497.46843     5.31448     3.64681     3.59313
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.60262   -22.62540   -31.22251    -0.50833     5.79558     2.52047
  in kB     -20.31810   -16.07213   -22.17916    -0.36109     4.11694     1.79043
  external pressure =      -19.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.87 kB
  Total+kin.    -3.772       4.136      -2.962      -0.634       4.932       2.387


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.72771111 eV

  energy  without entropy=    -1434.65994385  energy(sigma->0) =    -1434.70512202
 
 d Force =-0.7794822E-01[-0.222E+00, 0.660E-01]  d Energy =-0.7841740E-01 0.469E-03
 d Force =-0.1240496E+02[-0.150E+02,-0.984E+01]  d Ewald  =-0.1240397E+02-0.988E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.727711  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.329024 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5351: real time    0.6087
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36872.16 KBytes
  max/ min on nodes  :       4641.33       4578.19

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.2569: real time   15.5226


--------------------------------------- Iteration   4657(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0930
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7537: real time    3.7540
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9378

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.9707026E-01  (-0.4602406E-02)
 number of electron     896.0000523 magnetization 
 augmentation part      199.6806812 magnetization 

  free energy =  -0.143463061227E+04  energy without entropy=  -0.143455205051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4657(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0826
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6324: real time    3.6327
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7636: real time    3.8094

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8601136E-02  (-0.9187732E-02)
 number of electron     896.0000523 magnetization 
 augmentation part      199.6757024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7641
  2.1218  2.1218  1.5857  1.5857  1.6029  1.3476  1.3476  1.0444  1.0444  1.0853
  1.0853  0.8689  0.6659  0.6659  0.6815  0.6815  0.7059  0.5625  0.5625  0.5084
  0.5084  0.5128  0.5128  0.3734  0.3734  0.2984  0.2984  0.2740  0.3572  0.3572
  0.4817  0.4587  0.4213  0.4213  0.3450  0.3922  0.3922  0.3831

  free energy =  -0.143463921341E+04  energy without entropy=  -0.143456085305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4657(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0691
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4316: real time    3.4319
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5634: real time    3.5971

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3672949E-03  (-0.4816479E-03)
 number of electron     896.0000523 magnetization 
 augmentation part      199.6770435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7615
  2.1229  2.1229  1.6484  1.6484  1.5037  1.5037  1.1163  1.1163  1.0593  1.0593
  0.9091  0.9091  0.8505  0.8505  0.5608  0.5608  0.6641  0.6641  0.6908  0.5301
  0.5301  0.5076  0.5076  0.3674  0.3674  0.4413  0.4413  0.2713  0.2813  0.2813
  0.3426  0.3426  0.4968  0.4147  0.4147  0.3480  0.4387  0.4325  0.3815

  free energy =  -0.143463958070E+04  energy without entropy=  -0.143456132736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4657(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0678
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2370: real time    2.2373
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3100: real time    2.3334

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2314947E-04  (-0.5277085E-04)
 number of electron     896.0000523 magnetization 
 augmentation part      199.6770435 magnetization 

  free energy =  -0.143463960385E+04  energy without entropy=  -0.143456133269E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17049.17540-16876.41547-17443.51997   -47.70578  -340.13206   -25.86661
  Hartree  2654.05671  2819.51563  2385.93711   -43.84319  -309.32421   -40.57019
  E(xc)   -3989.50491 -3990.22403 -3990.61974     1.57440     1.43048     1.59550
  Local    2101.77793  1765.73859  2771.27112    84.45905   649.78375    64.01790
  n-local -2683.68174 -2683.68174 -2683.68174     0.00000     0.00000     0.00000
  augment  1407.71543  1407.71543  1407.71543     0.00000     0.00000     0.00000
  Kinetic 10506.03591 10511.10296 10497.67367     5.44781     3.79414     3.79030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.40754   -21.88010   -30.85559    -0.06772     5.55210     2.96690
  in kB     -20.17953   -15.54271   -21.91852    -0.04811     3.94398     2.10756
  external pressure =      -19.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.56 kB
  Total+kin.    -3.574       4.592      -2.694      -0.289       4.782       2.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.63960385 eV

  energy  without entropy=    -1434.56133269  energy(sigma->0) =    -1434.61351347
 
 d Force =-0.8747650E-01[-0.231E+00, 0.562E-01]  d Energy =-0.8810725E-01 0.631E-03
 d Force =-0.1291963E+02[-0.155E+02,-0.104E+02]  d Ewald  =-0.1291866E+02-0.965E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1009


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.639604  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.240916 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5354: real time    0.5902
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4647.94       4583.67

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4835: real time   15.7941


--------------------------------------- Iteration   4658(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0660
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7390: real time    3.7393
       DOS:  cpu time    0.0021: real time    0.0104
    CHARGE:  cpu time    0.0594: real time    0.0604
    MIXING:  cpu time    0.0022: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8677: real time    3.9065

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1062364E+00  (-0.4378183E-02)
 number of electron     896.0000587 magnetization 
 augmentation part      199.6853283 magnetization 

  free energy =  -0.143453334432E+04  energy without entropy=  -0.143444483895E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4658(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0977
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6109: real time    3.6112
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7393: real time    3.8009

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8554783E-02  (-0.9113740E-02)
 number of electron     896.0000587 magnetization 
 augmentation part      199.6826344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7592
  2.2304  1.8756  1.7772  1.7772  1.3821  1.1716  1.0654  1.0654  1.0197  1.0197
  0.9096  0.9096  0.6739  0.6739  0.7262  0.7262  0.4919  0.4919  0.5292  0.5292
  0.3915  0.3915  0.3185  0.3185  0.2932  0.2932  0.5203  0.4437  0.4437  0.4744
  0.4744  0.3474  0.3653  0.3903  0.3903  0.4282

  free energy =  -0.143454189910E+04  energy without entropy=  -0.143445351581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4658(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0696
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4912: real time    3.4915
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6233: real time    3.6565

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3272513E-03  (-0.4757095E-03)
 number of electron     896.0000587 magnetization 
 augmentation part      199.6820583 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  2.2097  1.8751  1.8275  1.8275  1.3392  1.2451  1.2451  1.0364  1.0364  0.9463
  0.9463  0.6956  0.6956  0.9044  0.7080  0.7080  0.5378  0.5378  0.6070  0.5131
  0.5131  0.3188  0.3188  0.2835  0.2835  0.3542  0.3542  0.4425  0.4425  0.4913
  0.4288  0.4288  0.3457  0.3801  0.3801  0.4211  0.4211

  free energy =  -0.143454222635E+04  energy without entropy=  -0.143445390850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4658(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0672
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1583: real time    2.1585
       DOS:  cpu time    0.0019: real time    0.0050
    --------------------------------------------
      LOOP:  cpu time    2.2311: real time    2.2568

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3533224E-04  (-0.4747981E-04)
 number of electron     896.0000587 magnetization 
 augmentation part      199.6820583 magnetization 

  free energy =  -0.143454226169E+04  energy without entropy=  -0.143445392217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5621: real time    0.5623
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0665: real time    0.0667
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17033.73692-16872.06053-17449.96949   -44.46047  -349.73431   -36.68615
  Hartree  2667.11801  2822.24104  2382.59765   -40.91601  -315.41635   -49.14299
  E(xc)   -3989.62451 -3990.39902 -3990.71185     1.58798     1.30422     1.44585
  Local    2073.56205  1758.88270  2781.50575    78.65527   665.12642    83.83954
  n-local -2683.88922 -2683.88922 -2683.88922     0.00000     0.00000     0.00000
  augment  1407.71953  1407.71953  1407.71953     0.00000     0.00000     0.00000
  Kinetic 10506.35182 10512.01649 10497.99697     5.54127     3.95807     3.95620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.13073   -21.12050   -30.38214     0.40805     5.23804     3.41245
  in kB     -19.98290   -15.00312   -21.58220     0.28986     3.72089     2.42406
  external pressure =      -18.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -0.20 kB
  Total+kin.    -3.325       5.071      -2.356       0.079       4.577       2.644


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.54226169 eV

  energy  without entropy=    -1434.45392217  energy(sigma->0) =    -1434.51281518
 
 d Force =-0.9704865E-01[-0.241E+00, 0.470E-01]  d Energy =-0.9734217E-01 0.294E-03
 d Force =-0.1334483E+02[-0.159E+02,-0.108E+02]  d Ewald  =-0.1334390E+02-0.936E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1408


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.542262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.143574 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5472: real time    0.7207
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4648.22       4584.94

    ORTHCH:  cpu time    0.2677: real time    0.2678
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4555: real time   15.9457


--------------------------------------- Iteration   4659(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0769
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.7426: real time    3.7429
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8716: real time    3.9079

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1147217E+00  (-0.4535319E-02)
 number of electron     896.0000535 magnetization 
 augmentation part      199.6928996 magnetization 

  free energy =  -0.143442750461E+04  energy without entropy=  -0.143433007359E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4659(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0544: real time    0.0804
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6208: real time    3.6210
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time    3.7690: real time    3.8446

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8424543E-02  (-0.9077709E-02)
 number of electron     896.0000535 magnetization 
 augmentation part      199.6901353 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7707
  2.2117  1.9426  1.9426  1.7642  1.4447  1.3622  1.3622  1.1006  1.1006  0.7879
  0.7879  0.9267  0.9267  0.9103  0.6593  0.6593  0.7136  0.6826  0.6826  0.5050
  0.5050  0.4575  0.4575  0.3753  0.3753  0.3124  0.3124  0.2970  0.2970  0.5317
  0.3411  0.3411  0.4654  0.4654  0.4175  0.4175  0.3940  0.4111  0.4111

  free energy =  -0.143443592915E+04  energy without entropy=  -0.143433857297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4659(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.1677
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5026: real time    3.5029
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6428: real time    3.7216

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3153403E-03  (-0.4884518E-03)
 number of electron     896.0000535 magnetization 
 augmentation part      199.6893129 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7706
  2.0008  2.0008  1.7103  1.4412  1.4412  1.3855  1.2152  1.2152  1.0981  1.0981
  0.7514  0.7514  0.8452  0.7627  0.7627  0.6946  0.5576  0.5576  0.4167  0.4167
  0.3007  0.3007  0.3937  0.3937  0.5324  0.4577  0.4577  0.2834  0.3030  0.3437
  0.3696  0.3696  0.4579  0.4579  0.4261

  free energy =  -0.143443624449E+04  energy without entropy=  -0.143433891947E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4659(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0702
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1891: real time    2.1894
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2618: real time    2.2869

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1635730E-05  (-0.5677075E-04)
 number of electron     896.0000535 magnetization 
 augmentation part      199.6893129 magnetization 

  free energy =  -0.143443624613E+04  energy without entropy=  -0.143433886682E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5632: real time    0.5634
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17020.34225-16867.82537-17453.93408   -42.64860  -359.65570   -48.52384
  Hartree  2679.54036  2824.87761  2381.20965   -38.82833  -321.71326   -58.81357
  E(xc)   -3989.75759 -3990.59000 -3990.82583     1.59771     1.16733     1.27993
  Local    2048.11257  1752.45535  2787.52352    75.21033   680.95645   105.81089
  n-local -2684.06380 -2684.06380 -2684.06380     0.00000     0.00000     0.00000
  augment  1407.73400  1407.73400  1407.73400     0.00000     0.00000     0.00000
  Kinetic 10506.72501 10512.77771 10498.35347     5.56877     4.08438     4.09955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.68319   -20.26597   -29.63456     0.89989     4.83919     3.85296
  in kB     -19.66498   -14.39610   -21.05115     0.63924     3.43756     2.73698
  external pressure =      -18.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.28 kB
  Total+kin.    -2.959       5.629      -1.831       0.457       4.306       2.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.43624613 eV

  energy  without entropy=    -1434.33886682  energy(sigma->0) =    -1434.40378636
 
 d Force =-0.1059786E+00[-0.249E+00, 0.373E-01]  d Energy =-0.1060156E+00 0.370E-04
 d Force =-0.1366628E+02[-0.162E+02,-0.112E+02]  d Ewald  =-0.1366539E+02-0.886E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.436246  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.037559 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5349: real time    0.6445
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.66 KBytes
  max/ min on nodes  :       4643.30       4587.05

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5098: real time   15.9241


--------------------------------------- Iteration   4660(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0814
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7098: real time    3.7101
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8412: real time    3.8850

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1232760E+00  (-0.4875120E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6990287 magnetization 

  free energy =  -0.143431296850E+04  energy without entropy=  -0.143420848262E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4660(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0756
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6586: real time    3.6589
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7898: real time    3.8275

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8459361E-02  (-0.9261611E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6907236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.0502  2.0502  1.6078  1.6078  1.4081  1.3664  1.3664  1.2632  1.2632  1.0992
  1.0992  0.8291  0.8291  0.6120  0.6120  0.7317  0.6585  0.6585  0.2129  0.4025
  0.4025  0.4739  0.4739  0.3149  0.3149  0.5392  0.5392  0.3879  0.3879  0.3307
  0.3307  0.4110  0.4110  0.4505  0.4505  0.3958  0.3958

  free energy =  -0.143432142787E+04  energy without entropy=  -0.143421701515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4660(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0729
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3689: real time    3.3692
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4992: real time    3.5364

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3131519E-03  (-0.4951942E-03)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6930491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7750
  2.0426  2.0426  1.7515  1.4202  1.4202  1.4332  1.4332  1.2273  1.2273  1.0897
  1.0897  0.9063  0.9063  0.7979  0.6417  0.6417  0.6495  0.6495  0.5750  0.2367
  0.3913  0.3913  0.4449  0.4449  0.3169  0.3169  0.4608  0.4608  0.5235  0.4104
  0.4104  0.3073  0.3929  0.3929  0.3647  0.3941  0.4211  0.4211

  free energy =  -0.143432174102E+04  energy without entropy=  -0.143421745687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4660(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0663
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2232: real time    2.2234
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2871: real time    2.3177

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2498571E-04  (-0.5818855E-04)
 number of electron     896.0000343 magnetization 
 augmentation part      199.6930491 magnetization 

  free energy =  -0.143432176600E+04  energy without entropy=  -0.143421739125E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0668: real time    0.0670
    FORHAR:  cpu time    0.0427: real time    0.0429
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17009.10399-16863.78055-17455.33927   -42.25844  -369.76043   -61.16465
  Hartree  2690.58824  2826.88407  2381.40730   -37.92555  -328.06817   -69.24594
  E(xc)   -3989.92508 -3990.81927 -3990.98761     1.60309     1.02076     1.10338
  Local    2025.94552  1746.76795  2789.16054    74.47503   696.99700   129.36193
  n-local -2684.21386 -2684.21386 -2684.21386     0.00000     0.00000     0.00000
  augment  1407.68258  1407.68258  1407.68258     0.00000     0.00000     0.00000
  Kinetic 10507.18679 10513.37007 10498.75247     5.51113     4.13808     4.21690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.47128   -19.74049   -29.16934     1.40527     4.32723     4.27162
  in kB     -19.51445   -14.02282   -20.72068     0.99824     3.07389     3.03438
  external pressure =      -18.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.56 kB
  Total+kin.    -2.762       5.961      -1.512       0.842       3.950       2.783


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.32176600 eV

  energy  without entropy=    -1434.21739125  energy(sigma->0) =    -1434.28697442
 
 d Force =-0.1142028E+00[-0.258E+00, 0.294E-01]  d Energy =-0.1144801E+00 0.277E-03
 d Force =-0.1387870E+02[-0.164E+02,-0.114E+02]  d Ewald  =-0.1387789E+02-0.811E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1073


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.321766  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.923079 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5255: real time    0.7011
    FEWALD:  cpu time    0.0080: real time    0.0083

 real space projection operators:
  total allocation   :      36887.20 KBytes
  max/ min on nodes  :       4645.27       4591.41

    ORTHCH:  cpu time    0.2535: real time    0.2535
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3475: real time   15.7969


--------------------------------------- Iteration   4661(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0711
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6621: real time    3.6625
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7944: real time    3.8270

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1321373E+00  (-0.5123480E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6967710 magnetization 

  free energy =  -0.143418960373E+04  energy without entropy=  -0.143408116372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4661(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5920: real time    3.5923
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0636: real time    0.0636
    MIXING:  cpu time    0.0074: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7260: real time    3.7591

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8588340E-02  (-0.9401996E-02)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6943387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0504  2.0504  1.8194  1.4062  1.4062  1.4231  1.4231  1.2947  0.9140  0.9140
  0.8538  0.8538  0.8066  0.8066  0.6795  0.6795  0.5131  0.5131  0.5867  0.5106
  0.5106  0.2479  0.3536  0.3536  0.4385  0.4385  0.2903  0.4833  0.3263  0.3720
  0.3720  0.3803  0.3803  0.4336  0.4336

  free energy =  -0.143419819207E+04  energy without entropy=  -0.143408996686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4661(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0717
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5148: real time    3.5153
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0639: real time    0.0639
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.6498: real time    3.6857

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3462408E-03  (-0.5800280E-03)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6960434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.0384  2.0384  1.8878  1.4219  1.4219  1.4264  1.4264  1.2620  0.9345  0.9345
  0.8812  0.8812  0.7989  0.7989  0.7299  0.7299  0.5205  0.5205  0.5238  0.5238
  0.5784  0.3513  0.3513  0.4284  0.4284  0.4898  0.4898  0.2619  0.2835  0.3333
  0.3727  0.3727  0.3736  0.3736  0.4080  0.4080

  free energy =  -0.143419853831E+04  energy without entropy=  -0.143409033784E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4661(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0680
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3780: real time    2.3784
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4539: real time    2.4735

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) : 0.2149988E-04  (-0.7828838E-04)
 number of electron     896.0000104 magnetization 
 augmentation part      199.6960434 magnetization 

  free energy =  -0.143419851681E+04  energy without entropy=  -0.143409047198E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5690: real time    0.5691
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0661: real time    0.0662
    FORHAR:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17000.10076-16860.01051-17454.13934   -43.25349  -379.91169   -74.37693
  Hartree  2699.88966  2828.74022  2383.45437   -37.81127  -334.16173   -80.04447
  E(xc)   -3990.10890 -3991.06698 -3991.17061     1.60615     0.87533     0.91334
  Local    2007.69080  1741.51424  2786.28704    75.92261   712.79504   153.79817
  n-local -2684.26671 -2684.26671 -2684.26671     0.00000     0.00000     0.00000
  augment  1407.60918  1407.60918  1407.60918     0.00000     0.00000     0.00000
  Kinetic 10507.78943 10513.88462 10499.20928     5.36756     4.08706     4.34825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.12877   -19.22740   -28.64827     1.83156     3.68402     4.63837
  in kB     -19.27114   -13.65834   -20.35054     1.30106     2.61697     3.29491
  external pressure =      -17.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      0.89 kB
  Total+kin.    -2.472       6.292      -1.160       1.169       3.495       2.789


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.19851681 eV

  energy  without entropy=    -1434.09047198  energy(sigma->0) =    -1434.16250187
 
 d Force =-0.1228636E+00[-0.267E+00, 0.213E-01]  d Energy =-0.1232492E+00 0.386E-03
 d Force =-0.1397435E+02[-0.164E+02,-0.115E+02]  d Ewald  =-0.1397362E+02-0.735E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0775: real time    0.1227


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0016
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.198517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.799829 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5219: real time    0.6086
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36887.62 KBytes
  max/ min on nodes  :       4647.09       4590.98

    ORTHCH:  cpu time    0.2525: real time    0.2526
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5752: real time   15.8814


--------------------------------------- Iteration   4662(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0952
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6586: real time    3.6590
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7874: real time    3.8463

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1416628E+00  (-0.5253828E-02)
 number of electron     895.9999952 magnetization 
 augmentation part      199.7043474 magnetization 

  free energy =  -0.143405687548E+04  energy without entropy=  -0.143394949169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4662(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0626
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5925: real time    3.5929
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7325: real time    3.7521

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8908528E-02  (-0.9737204E-02)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6982874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.0143  2.0143  1.9564  1.5361  1.5361  1.4146  1.4146  1.4079  1.0162  1.0162
  0.8986  0.8986  0.8906  0.8906  0.7507  0.7507  0.5276  0.5276  0.5734  0.5734
  0.5660  0.5164  0.5164  0.4585  0.4585  0.2329  0.3662  0.3662  0.2818  0.3914
  0.3914  0.3348  0.3348  0.3929  0.3929  0.4291  0.3732  0.3931

  free energy =  -0.143406578401E+04  energy without entropy=  -0.143395831612E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4662(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0627
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4946: real time    3.4950
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0636: real time    0.0637
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6358: real time    3.6571

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3693735E-03  (-0.5705636E-03)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6993723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  1.9883  1.9883  1.8098  1.5695  1.5695  1.5014  1.5014  1.4452  1.0459  1.0459
  0.9251  0.9251  0.8957  0.8957  0.6501  0.6501  0.7237  0.7237  0.5356  0.5356
  0.5681  0.5681  0.4892  0.4892  0.5538  0.2329  0.3464  0.3464  0.2793  0.3935
  0.3935  0.3169  0.3947  0.3947  0.4297  0.3752  0.3752  0.3700  0.3977

  free energy =  -0.143406615338E+04  energy without entropy=  -0.143395873959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4662(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0597
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2281: real time    2.2284
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2961: real time    2.3159

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.6085989E-05  (-0.6338850E-04)
 number of electron     895.9999953 magnetization 
 augmentation part      199.6993723 magnetization 

  free energy =  -0.143406615947E+04  energy without entropy=  -0.143395873604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0371
    FORNL :  cpu time    0.5514: real time    0.5819
    STRESS:  cpu time    0.1951: real time    0.1951
    FORCOR:  cpu time    0.0662: real time    0.0663
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16993.37839-16856.60910-17450.31565   -45.56954  -389.97281   -87.91862
  Hartree  2708.18380  2829.45123  2387.23754   -38.47473  -340.11545   -91.03925
  E(xc)   -3990.30101 -3991.32444 -3991.36944     1.60467     0.72732     0.71602
  Local    1992.68269  1737.89603  2779.06014    79.51420   728.38773   178.68069
  n-local -2684.31719 -2684.31719 -2684.31719     0.00000     0.00000     0.00000
  augment  1407.55669  1407.55669  1407.55669     0.00000     0.00000     0.00000
  Kinetic 10508.51100 10514.30262 10499.70437     5.10803     3.93705     4.51755
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.69388   -18.67563   -28.07501     2.18263     2.96383     4.95639
  in kB     -18.96222   -13.26639   -19.94332     1.55045     2.10538     3.52081
  external pressure =      -17.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.25 kB
  Total+kin.    -2.114       6.653      -0.777       1.441       2.981       2.761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.06615947 eV

  energy  without entropy=    -1433.95873604  energy(sigma->0) =    -1434.03035166
 
 d Force =-0.1319578E+00[-0.276E+00, 0.125E-01]  d Energy =-0.1323573E+00 0.400E-03
 d Force =-0.1394814E+02[-0.164E+02,-0.115E+02]  d Ewald  =-0.1394752E+02-0.619E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0957


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.066159  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.667472 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5255: real time    0.7078
    FEWALD:  cpu time    0.0077: real time    0.0077

 real space projection operators:
  total allocation   :      36880.59 KBytes
  max/ min on nodes  :       4643.58       4587.61

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3773: real time   15.7746


--------------------------------------- Iteration   4663(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0609
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7152: real time    3.7155
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8451: real time    3.8658

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1525754E+00  (-0.5592362E-02)
 number of electron     895.9999905 magnetization 
 augmentation part      199.7078772 magnetization 

  free energy =  -0.143391357802E+04  energy without entropy=  -0.143381140234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4663(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0693
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6067: real time    3.6070
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7450: real time    3.7702

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9516002E-02  (-0.1034387E-01)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7053620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.0440  2.0440  1.8604  1.8604  1.3890  1.3890  1.3538  1.3538  1.0919  1.0919
  0.9216  0.9216  0.7697  0.7697  0.6257  0.6257  0.5845  0.5845  0.5961  0.5961
  0.4728  0.4728  0.3562  0.3562  0.4151  0.4151  0.2754  0.4560  0.4411  0.2886
  0.3675  0.3675  0.3961  0.3423  0.3423  0.3420

  free energy =  -0.143392309403E+04  energy without entropy=  -0.143382131608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4663(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0657
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5367: real time    3.5371
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6658: real time    3.6977

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3880854E-03  (-0.6098650E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7067014 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.0942  2.0942  1.8706  1.8706  1.3895  1.3895  1.3708  1.3708  1.0922  1.0922
  0.9002  0.9002  0.7959  0.7959  0.7216  0.7216  0.5728  0.5728  0.5856  0.5856
  0.4384  0.4384  0.4503  0.4503  0.3500  0.3500  0.2743  0.4206  0.4206  0.3465
  0.3465  0.3114  0.3292  0.3292  0.4486  0.4098  0.4098

  free energy =  -0.143392348211E+04  energy without entropy=  -0.143382174821E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4663(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0641
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    2.2295: real time    2.2298
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3012: real time    2.3213

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3740012E-04  (-0.6656312E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.7067014 magnetization 

  free energy =  -0.143392351951E+04  energy without entropy=  -0.143382181876E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0351: real time    0.0351
    FORNL :  cpu time    0.5538: real time    0.5540
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16988.95236-16853.68067-17443.87582   -49.11731  -399.80703  -101.54795
  Hartree  2714.62109  2830.06845  2393.14786   -39.96484  -345.96472  -102.29241
  E(xc)   -3990.49212 -3991.57525 -3991.56822     1.59366     0.58726     0.52268
  Local    1981.94058  1735.04263  2767.24574    85.17512   743.71731   203.87793
  n-local -2684.35317 -2684.35317 -2684.35317     0.00000     0.00000     0.00000
  augment  1407.57396  1407.57396  1407.57396     0.00000     0.00000     0.00000
  Kinetic 10509.38115 10514.60047 10500.20401     4.80914     3.68935     4.70691
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.91234   -17.95507   -27.25710     2.49577     2.22217     5.26716
  in kB     -18.40704   -12.75453   -19.36231     1.77289     1.57854     3.74157
  external pressure =      -16.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.80 kB
  Total+kin.    -1.509       7.136      -0.224       1.683       2.446       2.734


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.92351951 eV

  energy  without entropy=    -1433.82181876  energy(sigma->0) =    -1433.88961926
 
 d Force =-0.1421499E+00[-0.288E+00, 0.361E-02]  d Energy =-0.1426400E+00 0.490E-03
 d Force =-0.1379458E+02[-0.162E+02,-0.114E+02]  d Ewald  =-0.1379409E+02-0.485E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0762: real time    0.1101


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.923520  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.524832 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5175: real time    0.5926
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36875.39 KBytes
  max/ min on nodes  :       4643.58       4587.89

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4692: real time   15.7246


--------------------------------------- Iteration   4664(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0779
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6561: real time    3.6566
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0028: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8269

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1637158E+00  (-0.5206625E-02)
 number of electron     895.9999933 magnetization 
 augmentation part      199.7203645 magnetization 

  free energy =  -0.143375976634E+04  energy without entropy=  -0.143366839355E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4664(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0664
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6338: real time    3.6345
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0612: real time    0.0620
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7745: real time    3.7981

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9150322E-02  (-0.9875262E-02)
 number of electron     895.9999934 magnetization 
 augmentation part      199.7105906 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.1971  1.9641  1.9641  1.9221  1.4349  1.3930  1.3930  1.2366  1.1148  1.1148
  0.9240  0.9240  0.9324  0.9324  0.7340  0.7340  0.6107  0.6107  0.4803  0.4803
  0.5704  0.5704  0.5539  0.5539  0.3437  0.3437  0.4893  0.4146  0.4146  0.2712
  0.2896  0.4396  0.3801  0.3801  0.4012  0.3596  0.3596  0.3319  0.3513

  free energy =  -0.143376891666E+04  energy without entropy=  -0.143367753923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4664(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0943
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4688: real time    3.4699
       DOS:  cpu time    0.0023: real time    0.0058
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6224: real time    3.6622

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3641193E-03  (-0.5524332E-03)
 number of electron     895.9999934 magnetization 
 augmentation part      199.7132519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7855
  2.2014  2.0118  1.9256  1.9256  1.3396  1.3396  1.1093  1.1093  1.0596  0.8856
  0.8856  0.7853  0.7853  0.7699  0.7699  0.7148  0.5651  0.5651  0.4835  0.4835
  0.5492  0.3339  0.3339  0.2693  0.4246  0.4246  0.3232  0.3232  0.4887  0.3794
  0.3794  0.3447  0.4100  0.4100  0.3818

  free energy =  -0.143376928078E+04  energy without entropy=  -0.143367786149E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4664(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0675
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2904: real time    2.2934
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3519: real time    2.3874

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3751711E-04  (-0.7255901E-04)
 number of electron     895.9999934 magnetization 
 augmentation part      199.7132519 magnetization 

  free energy =  -0.143376931829E+04  energy without entropy=  -0.143367777740E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5515: real time    0.5518
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16986.80634-16851.33423-17434.85669   -53.78207  -409.28111  -115.02833
  Hartree  2719.96059  2830.35739  2400.68091   -42.02325  -351.41634  -113.46067
  E(xc)   -3990.71244 -3991.84677 -3991.78895     1.57702     0.44872     0.33134
  Local    1974.51953  1733.15420  2751.27193    92.52498   758.29676   228.77201
  n-local -2684.33481 -2684.33481 -2684.33481     0.00000     0.00000     0.00000
  augment  1407.56961  1407.56961  1407.56961     0.00000     0.00000     0.00000
  Kinetic 10510.37964 10514.80732 10500.64563     4.45253     3.38309     4.93895
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.05569   -17.25877   -26.44385     2.74922     1.43112     5.55329
  in kB     -17.79851   -12.25991   -18.78460     1.95293     1.01661     3.94483
  external pressure =      -16.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.36 kB
  Total+kin.    -0.850       7.602       0.325       1.881       1.871       2.705


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76931829 eV

  energy  without entropy=    -1433.67777740  energy(sigma->0) =    -1433.73880466
 
 d Force =-0.1541897E+00[-0.301E+00,-0.714E-02]  d Energy =-0.1542012E+00 0.115E-04
 d Force =-0.1351199E+02[-0.159E+02,-0.112E+02]  d Ewald  =-0.1351164E+02-0.342E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.769318  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.370631 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5337: real time    0.6442
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36863.16 KBytes
  max/ min on nodes  :       4640.06       4590.98

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4790: real time   15.8262


--------------------------------------- Iteration   4665(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0694
    SETDIJ:  cpu time    0.0250: real time    0.0259
     EDDAV:  cpu time    3.6829: real time    3.6832
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8427

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1788224E+00  (-0.6251988E-02)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7230082 magnetization 

  free energy =  -0.143359045843E+04  energy without entropy=  -0.143351206438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4665(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0729
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6299: real time    3.6302
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7673: real time    3.7973

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1043176E-01  (-0.1120935E-01)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7159975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7924
  2.2595  2.1329  1.9654  1.9654  1.3806  1.3806  1.2514  1.0877  1.0877  0.9307
  0.9307  0.8689  0.8689  0.8149  0.6801  0.6801  0.7474  0.4968  0.4968  0.6140
  0.4932  0.4932  0.5377  0.3370  0.3370  0.2712  0.4706  0.4215  0.4215  0.4097
  0.4097  0.3082  0.3571  0.3571  0.3564  0.3564  0.3421

  free energy =  -0.143360089019E+04  energy without entropy=  -0.143352244211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4665(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0925
    SETDIJ:  cpu time    0.0240: real time    0.0244
     EDDAV:  cpu time    3.5487: real time    3.5490
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0631: real time    0.0632
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6932: real time    3.7396

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4507164E-03  (-0.6356840E-03)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7175191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.2171  2.2171  1.9586  1.9586  1.4223  1.4223  1.2655  1.1395  1.1395  0.9040
  0.9040  0.8913  0.8913  0.9174  0.7080  0.7080  0.7106  0.5029  0.5029  0.6169
  0.4356  0.4356  0.5147  0.4639  0.4639  0.2661  0.3336  0.3336  0.4856  0.4627
  0.3510  0.3510  0.3260  0.3699  0.3699  0.4101  0.3870  0.3436

  free energy =  -0.143360134090E+04  energy without entropy=  -0.143352311575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4665(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0684
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1924: real time    2.1926
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2544: real time    2.2882

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3353286E-04  (-0.6374220E-04)
 number of electron     896.0000032 magnetization 
 augmentation part      199.7175191 magnetization 

  free energy =  -0.143360137443E+04  energy without entropy=  -0.143352303600E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0578
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1970: real time    0.1970
    FORCOR:  cpu time    0.0629: real time    0.0634
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16986.89166-16849.67899-17423.32695   -59.42813  -418.26330  -128.13741
  Hartree  2723.61529  2829.36624  2410.01535   -44.94710  -356.35979  -124.26803
  E(xc)   -3990.96709 -3992.14324 -3992.03543     1.54049     0.31642     0.14760
  Local    1970.79976  1733.19246  2730.81703   101.59955   771.91542   252.84585
  n-local -2684.29473 -2684.29473 -2684.29473     0.00000     0.00000     0.00000
  augment  1407.52660  1407.52660  1407.52660     0.00000     0.00000     0.00000
  Kinetic 10511.55171 10514.98830 10501.03656     4.11731     3.01436     5.19084
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.29160   -16.67483   -25.89304     2.88212     0.62312     5.77884
  in kB     -17.25574   -11.84510   -18.39333     2.04734     0.44264     4.10505
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      2.81 kB
  Total+kin.    -0.259       7.987       0.689       1.991       1.280       2.657


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.60137443 eV

  energy  without entropy=    -1433.52303600  energy(sigma->0) =    -1433.57526162
 
 d Force =-0.1679519E+00[-0.316E+00,-0.197E-01]  d Energy =-0.1679439E+00-0.807E-05
 d Force =-0.1310001E+02[-0.154E+02,-0.108E+02]  d Ewald  =-0.1309983E+02-0.172E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1150


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0702

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.601374  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.202687 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5282: real time    0.6189
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36851.91 KBytes
  max/ min on nodes  :       4637.67       4589.58

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4595: real time   15.8850


--------------------------------------- Iteration   4666(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0704
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8065: real time    3.8068
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9345: real time    3.9667

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1967753E+00  (-0.7910219E-02)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7249631 magnetization 

  free energy =  -0.143340456556E+04  energy without entropy=  -0.143334009539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4666(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0717
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5955: real time    3.5989
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7229: real time    3.7652

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1211230E-01  (-0.1276794E-01)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7269783 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8122
  2.2804  2.2804  1.8859  1.8859  1.4933  1.3673  1.3673  1.0894  1.0894  0.7995
  0.7995  0.8501  0.8501  0.8258  0.8258  0.6714  0.5783  0.5783  0.5334  0.5334
  0.4336  0.4336  0.5650  0.3409  0.3409  0.2814  0.3691  0.3691  0.3085  0.3930
  0.3930  0.4433  0.4433  0.3573  0.3706

  free energy =  -0.143341667786E+04  energy without entropy=  -0.143335187854E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4666(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0771
    SETDIJ:  cpu time    0.0239: real time    0.0241
     EDDAV:  cpu time    3.4914: real time    3.4916
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6191: real time    3.6606

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5001705E-03  (-0.7531337E-03)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7227934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2735  2.2735  1.9026  1.9026  1.6148  1.3444  1.3444  1.0928  1.0928  0.9181
  0.9181  0.7927  0.7927  0.8272  0.8272  0.6450  0.6450  0.5414  0.5414  0.6011
  0.6011  0.4271  0.4271  0.3445  0.3445  0.2798  0.3084  0.3084  0.4118  0.4118
  0.3445  0.3846  0.3846  0.4473  0.4330  0.3840

  free energy =  -0.143341717803E+04  energy without entropy=  -0.143335275313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4666(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0757
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4256: real time    2.4259
       DOS:  cpu time    0.0018: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.5020: real time    2.5315

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4350980E-04  (-0.8548343E-04)
 number of electron     896.0000086 magnetization 
 augmentation part      199.7227934 magnetization 

  free energy =  -0.143341722154E+04  energy without entropy=  -0.143335276426E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.1980: real time    0.1981
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16989.13038-16848.82632-17409.38431   -65.90197  -426.62676  -140.67334
  Hartree  2725.63716  2828.23813  2421.03840   -48.21792  -360.92099  -134.67187
  E(xc)   -3991.24043 -3992.44712 -3992.28857     1.48292     0.19046    -0.01953
  Local    1970.89111  1734.28589  2706.42759   111.76091   784.60308   275.91583
  n-local -2684.20806 -2684.20806 -2684.20806     0.00000     0.00000     0.00000
  augment  1407.49194  1407.49194  1407.49194     0.00000     0.00000     0.00000
  Kinetic 10512.86449 10515.15790 10501.34677     3.82267     2.61502     5.40721
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.32565   -15.93912   -25.20772     2.94660    -0.13920     5.95830
  in kB     -16.56957   -11.32248   -17.90651     2.09314    -0.09888     4.23253
  external pressure =      -15.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.37 kB
  Total+kin.     0.471       8.477       1.154       2.050       0.719       2.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41722154 eV

  energy  without entropy=    -1433.35276426  energy(sigma->0) =    -1433.39573578
 
 d Force =-0.1840141E+00[-0.334E+00,-0.338E-01]  d Energy =-0.1841529E+00 0.139E-03
 d Force =-0.1255659E+02[-0.148E+02,-0.103E+02]  d Ewald  =-0.1255662E+02 0.323E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.417222  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.018534 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5184: real time    0.5891
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36841.92 KBytes
  max/ min on nodes  :       4633.03       4587.19

    ORTHCH:  cpu time    0.2602: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7034: real time   16.0479


--------------------------------------- Iteration   4667(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7835: real time    3.7839
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9099: real time    3.9427

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2134002E+00  (-0.6508998E-02)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7331034 magnetization 

  free energy =  -0.143320377778E+04  energy without entropy=  -0.143315182163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4667(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0718
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6048: real time    3.6052
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.7712

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.1093014E-01  (-0.1165247E-01)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7308614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8118
  2.2730  2.2730  1.8986  1.8986  1.7905  1.3502  1.3502  1.1143  1.1143  0.9805
  0.9805  0.8579  0.8579  0.7620  0.7620  0.7759  0.7431  0.7431  0.6563  0.6563
  0.4739  0.4739  0.4246  0.4246  0.3476  0.3476  0.2773  0.4397  0.4397  0.3007
  0.3467  0.3467  0.3535  0.3535  0.3975  0.3975  0.4420  0.4240

  free energy =  -0.143321470792E+04  energy without entropy=  -0.143316269478E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4667(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0628
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4625: real time    3.4629
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5924: real time    3.6185

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4554314E-03  (-0.6774262E-03)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7308519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8087
  2.2656  2.2656  1.9320  1.9320  1.5909  1.5909  1.2252  1.2252  1.0184  1.0184
  1.0395  0.9706  0.9023  0.9023  0.7509  0.7509  0.7243  0.7243  0.6251  0.6251
  0.4527  0.4527  0.4881  0.4881  0.4321  0.4321  0.2749  0.3481  0.3481  0.3346
  0.3346  0.3040  0.3784  0.3784  0.3611  0.3611  0.4412  0.4412  0.4076

  free energy =  -0.143321516335E+04  energy without entropy=  -0.143316320451E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4667(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0823
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3797: real time    2.3800
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4424: real time    2.4901

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4156440E-04  (-0.7716943E-04)
 number of electron     896.0000070 magnetization 
 augmentation part      199.7308519 magnetization 

  free energy =  -0.143321520492E+04  energy without entropy=  -0.143316321957E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5672: real time    0.5676
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16993.41643-16848.88397-17393.15886   -73.03848  -434.24964  -152.45792
  Hartree  2726.40886  2826.05755  2433.20083   -52.01774  -365.25669  -144.53707
  E(xc)   -3991.53508 -3992.76025 -3992.54992     1.40615     0.07122    -0.16673
  Local    1974.22512  1737.34475  2678.66572   122.98099   796.38697   297.68640
  n-local -2684.14963 -2684.14963 -2684.14963     0.00000     0.00000     0.00000
  augment  1407.46740  1407.46740  1407.46740     0.00000     0.00000     0.00000
  Kinetic 10514.31418 10515.38682 10501.57347     3.59883     2.19572     5.55541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.31706   -15.16881   -24.58247     2.92974    -0.85241     6.08009
  in kB     -15.85311   -10.77529   -17.46236     2.08117    -0.60552     4.31904
  external pressure =      -14.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      3.93 kB
  Total+kin.     1.222       8.989       1.586       2.049       0.192       2.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.21520492 eV

  energy  without entropy=    -1433.16321957  energy(sigma->0) =    -1433.19787647
 
 d Force =-0.2019599E+00[-0.353E+00,-0.505E-01]  d Energy =-0.2020166E+00 0.567E-04
 d Force =-0.1188119E+02[-0.141E+02,-0.962E+01]  d Ewald  =-0.1188146E+02 0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0989


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.215205  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.816517 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5326: real time    0.5884
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36837.84 KBytes
  max/ min on nodes  :       4634.30       4586.34

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6403: real time   15.8961


--------------------------------------- Iteration   4668(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0600
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8126: real time    3.8129
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9391: real time    3.9628

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2317902E+00  (-0.5861551E-02)
 number of electron     895.9999999 magnetization 
 augmentation part      199.7418026 magnetization 

  free energy =  -0.143298337311E+04  energy without entropy=  -0.143294126934E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4668(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0788
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    3.6409: real time    3.6412
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7794: real time    3.8124

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1077579E-01  (-0.1145751E-01)
 number of electron     895.9999999 magnetization 
 augmentation part      199.7371451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8069
  2.2504  2.0279  1.9143  1.9143  1.8821  1.7255  1.1167  1.1167  1.0245  1.0245
  0.7727  0.7727  0.9013  0.8027  0.8027  0.6560  0.6560  0.4289  0.4289  0.5666
  0.5093  0.5093  0.3332  0.3332  0.2855  0.4266  0.4266  0.3080  0.4474  0.4070
  0.4070  0.3533  0.3533  0.3864  0.3864  0.3896

  free energy =  -0.143299414889E+04  energy without entropy=  -0.143295201759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4668(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0655
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4614: real time    3.4617
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5990: real time    3.6211

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4822966E-03  (-0.6276152E-03)
 number of electron     895.9999999 magnetization 
 augmentation part      199.7386095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.2634  1.9310  1.9310  1.9958  1.8367  1.8367  1.1345  1.1345  1.1028  1.1028
  0.7679  0.7679  0.8972  0.7825  0.7825  0.6701  0.6701  0.6098  0.6098  0.4744
  0.4744  0.4934  0.4934  0.4138  0.4138  0.3313  0.3313  0.3515  0.3515  0.2889
  0.2939  0.4240  0.4240  0.3560  0.3560  0.3978  0.3923

  free energy =  -0.143299463119E+04  energy without entropy=  -0.143295252109E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4668(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0654
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2201: real time    2.2203
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2928: real time    2.3134

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4549001E-04  (-0.6605839E-04)
 number of electron     895.9999999 magnetization 
 augmentation part      199.7386095 magnetization 

  free energy =  -0.143299467668E+04  energy without entropy=  -0.143295249081E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5550: real time    0.5553
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0413
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16999.61810-16849.95442-17374.81597   -80.66738  -441.01728  -163.33965
  Hartree  2725.56748  2823.37052  2447.11762   -56.08929  -368.72253  -153.54572
  E(xc)   -3991.84296 -3993.07444 -3992.81003     1.30637    -0.03939    -0.28594
  Local    1981.10721  1742.00887  2647.17192   134.83471   806.50972   317.70623
  n-local -2684.07588 -2684.07588 -2684.07588     0.00000     0.00000     0.00000
  augment  1407.47658  1407.47658  1407.47658     0.00000     0.00000     0.00000
  Kinetic 10515.88017 10515.72483 10501.72871     3.45681     1.77197     5.59789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.13697   -14.15540   -23.83853     2.84120    -1.49751     6.13281
  in kB     -15.01482   -10.05541   -16.93389     2.01827    -1.06377     4.35649
  external pressure =      -14.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      4.62 kB
  Total+kin.     2.083       9.672       2.116       1.994      -0.287       2.476


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.99467668 eV

  energy  without entropy=    -1432.95249081  energy(sigma->0) =    -1432.98061473
 
 d Force =-0.2203000E+00[-0.373E+00,-0.680E-01]  d Energy =-0.2205282E+00 0.228E-03
 d Force =-0.1107032E+02[-0.133E+02,-0.885E+01]  d Ewald  =-0.1107082E+02 0.499E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.994677  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.595989 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5296: real time    0.5844
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36830.53 KBytes
  max/ min on nodes  :       4636.12       4584.23

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5459: real time   15.8127


--------------------------------------- Iteration   4669(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0932
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7539: real time    3.7543
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8803: real time    3.9371

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2495767E+00  (-0.5883493E-02)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7515663 magnetization 

  free energy =  -0.143274505450E+04  energy without entropy=  -0.143270974941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4669(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0647
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6564: real time    3.6568
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7933: real time    3.8157

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1115336E-01  (-0.1178981E-01)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7444480 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.2554  2.0546  1.9869  1.9869  1.7631  1.7631  1.1840  1.1840  1.1317  1.1317
  0.9377  0.9377  0.7437  0.7437  0.7320  0.7320  0.6438  0.6438  0.6537  0.5750
  0.5750  0.4100  0.4100  0.5024  0.5024  0.2677  0.3363  0.3363  0.3027  0.3534
  0.3534  0.4300  0.4300  0.4069  0.4069  0.3939  0.3939  0.3942  0.3710

  free energy =  -0.143275620787E+04  energy without entropy=  -0.143272085580E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4669(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1149
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.3884: real time    3.3887
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0602
    MIXING:  cpu time    0.0078: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5227: real time    3.5996

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4792771E-03  (-0.6244389E-03)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7466745 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2832  2.1219  2.1219  1.6944  1.6157  1.4435  1.4435  0.9067  0.9067  1.0030
  0.9791  0.9791  0.6883  0.6883  0.7022  0.7022  0.5692  0.5296  0.5296  0.4520
  0.4520  0.4093  0.4093  0.2931  0.2931  0.4495  0.4495  0.3439  0.3439  0.4355
  0.3851  0.3851  0.3368  0.3368  0.3584

  free energy =  -0.143275668715E+04  energy without entropy=  -0.143272134231E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4669(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0748
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3928: real time    2.3930
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4581: real time    2.4954

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4618215E-04  (-0.7848783E-04)
 number of electron     895.9999961 magnetization 
 augmentation part      199.7466745 magnetization 

  free energy =  -0.143275673333E+04  energy without entropy=  -0.143272136386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5587: real time    0.5590
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17007.57495-16852.13536-17354.55227   -88.61909  -446.82052  -173.19325
  Hartree  2723.42868  2819.66792  2462.33055   -60.41674  -371.63105  -161.67998
  E(xc)   -3992.17477 -3993.40584 -3993.08687     1.18289    -0.14668    -0.37627
  Local    1990.96403  1748.73314  2612.42644   147.12265   815.14122   335.82404
  n-local -2683.96198 -2683.96198 -2683.96198     0.00000     0.00000     0.00000
  augment  1407.46754  1407.46754  1407.46754     0.00000     0.00000     0.00000
  Kinetic 10517.45742 10516.16301 10501.78599     3.40481     1.36096     5.54468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.02550   -13.10305   -23.22208     2.67452    -2.09607     6.11922
  in kB     -14.22528    -9.30786   -16.49599     1.89987    -1.48896     4.34684
  external pressure =      -13.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.28 kB
  Total+kin.     2.880      10.383       2.571       1.880      -0.732       2.401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.75673333 eV

  energy  without entropy=    -1432.72136386  energy(sigma->0) =    -1432.74494351
 
 d Force =-0.2378244E+00[-0.391E+00,-0.851E-01]  d Energy =-0.2379434E+00 0.119E-03
 d Force =-0.1012553E+02[-0.123E+02,-0.794E+01]  d Ewald  =-0.1012627E+02 0.740E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.756733  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.358046 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5709: real time    0.6472
    FEWALD:  cpu time    0.0096: real time    0.0097

 real space projection operators:
  total allocation   :      36834.75 KBytes
  max/ min on nodes  :       4636.97       4581.28

    ORTHCH:  cpu time    0.2817: real time    0.2817
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6597: real time   16.0108


--------------------------------------- Iteration   4670(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.1367
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.7622: real time    3.7625
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8929: real time    3.9914

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2656396E+00  (-0.6933573E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7558257 magnetization 

  free energy =  -0.143249104756E+04  energy without entropy=  -0.143246018565E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4670(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6145: real time    3.6149
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7584: real time    3.7790

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1218395E-01  (-0.1285165E-01)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7537183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2023  2.2023  2.2098  1.6175  1.6114  1.6114  1.3586  1.0736  1.0736  1.1420
  0.8872  0.8872  0.5833  0.5833  0.6478  0.6478  0.7541  0.6427  0.6427  0.4726
  0.4726  0.5190  0.5190  0.4108  0.4108  0.2940  0.2940  0.4588  0.4588  0.3630
  0.3630  0.3268  0.3268  0.3369  0.3849  0.3849  0.4020

  free energy =  -0.143250323152E+04  energy without entropy=  -0.143247259439E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4670(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0736
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4863: real time    3.4867
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6171: real time    3.6558

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.5649553E-03  (-0.6968894E-03)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7538138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.2528  2.2528  2.0828  1.6780  1.6092  1.6092  1.3502  1.2170  1.2170  1.1536
  0.8938  0.8938  0.5745  0.5745  0.8018  0.8018  0.6761  0.6761  0.6062  0.4655
  0.4655  0.5159  0.5159  0.4044  0.4044  0.5205  0.2893  0.2893  0.3429  0.3429
  0.4497  0.4497  0.3018  0.3378  0.3711  0.3711  0.3842  0.4165

  free energy =  -0.143250379647E+04  energy without entropy=  -0.143247302952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4670(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.0763
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4254: real time    2.4256
       DOS:  cpu time    0.0017: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5079: real time    2.5296

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.4964271E-04  (-0.7520687E-04)
 number of electron     895.9999992 magnetization 
 augmentation part      199.7538138 magnetization 

  free energy =  -0.143250384611E+04  energy without entropy=  -0.143247314962E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5656: real time    0.5658
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17017.10356-16855.51836-17332.59315   -96.73005  -451.56136  -181.91932
  Hartree  2719.37826  2815.38486  2478.24220   -64.99574  -374.00433  -168.78594
  E(xc)   -3992.51629 -3993.74334 -3993.36515     1.03820    -0.24501    -0.43874
  Local    2004.28465  1757.11577  2575.28178   159.70868   822.22005   351.77076
  n-local -2683.84539 -2683.84539 -2683.84539     0.00000     0.00000     0.00000
  augment  1407.45584  1407.45584  1407.45584     0.00000     0.00000     0.00000
  Kinetic 10519.04129 10516.79251 10501.80965     3.44872     0.94972     5.40733
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.93668   -11.98959   -22.64570     2.46981    -2.64093     6.03408
  in kB     -13.45183    -8.51690   -16.08656     1.75445    -1.87601     4.28636
  external pressure =      -12.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.93 kB
  Total+kin.     3.642      11.138       3.017       1.733      -1.135       2.320


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.50384611 eV

  energy  without entropy=    -1432.47314962  energy(sigma->0) =    -1432.49361395
 
 d Force =-0.2526511E+00[-0.405E+00,-0.100E+00]  d Energy =-0.2528872E+00 0.236E-03
 d Force =-0.9046323E+01[-0.112E+02,-0.690E+01]  d Ewald  =-0.9047330E+01 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.2407


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.503846  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.105159 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5302: real time    0.6604
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4639.22       4577.34

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7295: real time   16.3426


--------------------------------------- Iteration   4671(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0620
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8274: real time    3.8288
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9542: real time    3.9799

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2736001E+00  (-0.5286288E-02)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7635108 magnetization 

  free energy =  -0.143223019633E+04  energy without entropy=  -0.143220321409E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4671(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0701
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6132: real time    3.6135
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7544: real time    3.7777

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9874068E-02  (-0.1053667E-01)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7620793 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8078
  2.3972  2.1802  1.7866  1.7866  1.5995  1.3640  1.3640  1.1999  1.1999  0.9459
  0.9459  0.8378  0.8378  0.6891  0.6891  0.4756  0.4756  0.6411  0.5312  0.5312
  0.4057  0.4057  0.5038  0.5038  0.3000  0.3000  0.3583  0.3583  0.3107  0.3913
  0.3913  0.3487  0.3599  0.4031  0.4537

  free energy =  -0.143224007040E+04  energy without entropy=  -0.143221310925E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4671(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0709: real time    0.1082
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4732: real time    3.4735
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6372: real time    3.6754

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4392869E-03  (-0.5762416E-03)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7631050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8041
  2.4100  2.1710  1.7976  1.7976  1.5698  1.3985  1.3985  1.1972  1.1972  0.9578
  0.9578  0.8737  0.8737  0.4620  0.4620  0.6488  0.6488  0.6845  0.6845  0.6526
  0.4536  0.4536  0.3742  0.3742  0.4623  0.4623  0.3307  0.3307  0.4450  0.2891
  0.3941  0.3941  0.3217  0.3217  0.3600  0.3377

  free energy =  -0.143224050969E+04  energy without entropy=  -0.143221346523E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4671(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0725
    SETDIJ:  cpu time    0.0255: real time    0.0258
     EDDAV:  cpu time    2.2713: real time    2.2730
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3437: real time    2.3733

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3225570E-04  (-0.6421659E-04)
 number of electron     895.9999997 magnetization 
 augmentation part      199.7631050 magnetization 

  free energy =  -0.143224054194E+04  energy without entropy=  -0.143221354332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5530: real time    0.5540
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0638: real time    0.0654
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17027.99973-16860.18676-17309.19101  -104.85258  -455.15187  -189.44311
  Hartree  2714.02058  2810.41598  2495.31353   -69.70217  -375.59523  -174.83257
  E(xc)   -3992.85322 -3994.07186 -3993.64039     0.87472    -0.33848    -0.47469
  Local    2020.33162  1767.46641  2535.54020   172.33706   827.39779   365.39455
  n-local -2683.72860 -2683.72860 -2683.72860     0.00000     0.00000     0.00000
  augment  1407.46307  1407.46307  1407.46307     0.00000     0.00000     0.00000
  Kinetic 10520.52912 10517.54829 10501.82776     3.57304     0.56075     5.22314
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.86864   -10.72495   -22.04692     2.23007    -3.12704     5.86733
  in kB     -12.69313    -7.61855   -15.66121     1.58415    -2.22132     4.16790
  external pressure =      -11.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      6.62 kB
  Total+kin.     4.368      12.002       3.500       1.556      -1.493       2.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.24054194 eV

  energy  without entropy=    -1432.21354332  energy(sigma->0) =    -1432.23154240
 
 d Force =-0.2628673E+00[-0.414E+00,-0.111E+00]  d Energy =-0.2633042E+00 0.437E-03
 d Force =-0.7835873E+01[-0.995E+01,-0.572E+01]  d Ewald  =-0.7837119E+01 0.125E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1232


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.240542  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.841855 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5313: real time    0.7310
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4641.05       4573.97

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6249: real time   16.0780


--------------------------------------- Iteration   4672(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0613
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7036: real time    3.7040
       DOS:  cpu time    0.0018: real time    0.0078
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8322: real time    3.8604

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2772828E+00  (-0.5246509E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7747855 magnetization 

  free energy =  -0.143196322693E+04  energy without entropy=  -0.143193975694E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4672(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1422: real time    0.1623
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6660: real time    3.6663
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.9021: real time    3.9230

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1000876E-01  (-0.1069564E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7709259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8018
  2.4254  2.1724  1.8759  1.8759  1.5485  1.4259  1.4259  1.1769  1.1769  0.9660
  0.9660  1.0056  1.0056  0.7322  0.7322  0.6510  0.6510  0.5052  0.5052  0.5723
  0.5723  0.4783  0.4783  0.3924  0.3924  0.4861  0.3191  0.3191  0.3951  0.3951
  0.2974  0.3091  0.3752  0.3752  0.3827  0.3827  0.3613  0.3613

  free energy =  -0.143197323568E+04  energy without entropy=  -0.143194976626E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4672(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4124: real time    3.4127
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0079: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.5509: real time    3.5818

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4089334E-03  (-0.5702991E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7724564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8016
  2.4163  2.1689  1.9142  1.9142  1.4480  1.4480  1.3175  1.3175  1.1512  1.1512
  0.9860  0.9860  0.9176  0.6774  0.6774  0.7435  0.7435  0.4999  0.4999  0.6448
  0.6448  0.5864  0.3751  0.3751  0.4484  0.4484  0.4859  0.4196  0.4196  0.3166
  0.3166  0.3476  0.3476  0.2906  0.3184  0.3912  0.3912  0.3574  0.3610

  free energy =  -0.143197364462E+04  energy without entropy=  -0.143195028114E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4672(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0996
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2633: real time    2.2636
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3457: real time    2.3894

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4018511E-04  (-0.6019516E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7724564 magnetization 

  free energy =  -0.143197368480E+04  energy without entropy=  -0.143195034709E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17040.04054-16866.21417-17284.61868  -112.85626  -457.51846  -195.71335
  Hartree  2707.80962  2804.68108  2513.00777   -74.49391  -376.56031  -179.79836
  E(xc)   -3993.17455 -3994.38646 -3993.91042     0.69214    -0.42767    -0.48300
  Local    2038.50896  1779.94979  2494.07901   184.87374   830.75312   376.63213
  n-local -2683.64006 -2683.64006 -2683.64006     0.00000     0.00000     0.00000
  augment  1407.50657  1407.50657  1407.50657     0.00000     0.00000     0.00000
  Kinetic 10521.83290 10518.43338 10501.89113     3.78831     0.18936     5.01902
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.82858    -9.30135   -21.31616     2.00403    -3.56397     5.65643
  in kB     -11.95432    -6.60729   -15.14211     1.42358    -2.53169     4.01809
  external pressure =      -11.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.38 kB
  Total+kin.     5.054      12.983       4.099       1.380      -1.810       2.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.97368480 eV

  energy  without entropy=    -1431.95034709  energy(sigma->0) =    -1431.96590557
 
 d Force =-0.2665168E+00[-0.417E+00,-0.117E+00]  d Energy =-0.2668571E+00 0.340E-03
 d Force =-0.6502405E+01[-0.858E+01,-0.442E+01]  d Ewald  =-0.6503849E+01 0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1300


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.973685  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.574997 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5251: real time    0.6213
    FEWALD:  cpu time    0.0086: real time    0.0095

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4639.36       4574.25

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5843: real time   15.9288


--------------------------------------- Iteration   4673(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0798
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7353: real time    3.7356
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8618: real time    3.9042

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2713517E+00  (-0.4848198E-02)
 number of electron     895.9999928 magnetization 
 augmentation part      199.7846015 magnetization 

  free energy =  -0.143170229290E+04  energy without entropy=  -0.143168290693E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4673(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6636: real time    3.6639
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8047: real time    3.8270

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8941929E-02  (-0.9627936E-02)
 number of electron     895.9999929 magnetization 
 augmentation part      199.7813662 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1547  2.1547  1.7810  1.7810  1.5479  1.5479  1.1426  1.1426  1.0036  1.0036
  0.5322  0.5322  0.8828  0.7915  0.7915  0.7293  0.7293  0.6381  0.6381  0.3714
  0.3714  0.5593  0.3977  0.3977  0.4455  0.4455  0.4686  0.3072  0.3308  0.3308
  0.3997  0.3997  0.3784  0.3784  0.3616  0.3616

  free energy =  -0.143171123483E+04  energy without entropy=  -0.143169174949E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4673(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0679
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4082: real time    3.4085
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0695: real time    0.0696
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5582: real time    3.5818

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3560716E-03  (-0.5418163E-03)
 number of electron     895.9999929 magnetization 
 augmentation part      199.7822260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.1888  1.9458  1.9458  1.6728  1.6023  1.6023  1.1530  1.1530  1.0456  1.0456
  0.8278  0.8278  0.7849  0.7849  0.5343  0.5343  0.6605  0.6605  0.6774  0.4259
  0.4259  0.5429  0.5429  0.5675  0.3804  0.3804  0.3094  0.3316  0.3316  0.3572
  0.3572  0.4387  0.4037  0.3906  0.3906  0.3701  0.3701

  free energy =  -0.143171159090E+04  energy without entropy=  -0.143169222010E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4673(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0727
    SETDIJ:  cpu time    0.0301: real time    0.0302
     EDDAV:  cpu time    2.2237: real time    2.2239
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2999: real time    2.3288

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3554770E-04  (-0.5898934E-04)
 number of electron     895.9999929 magnetization 
 augmentation part      199.7822260 magnetization 

  free energy =  -0.143171162645E+04  energy without entropy=  -0.143169222263E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17052.98906-16873.66126-17259.16363  -120.63575  -458.60341  -200.70000
  Hartree  2700.51953  2797.86566  2531.22816   -79.23495  -376.76502  -183.46877
  E(xc)   -3993.47616 -3994.68283 -3994.17016     0.49364    -0.50910    -0.47199
  Local    2058.64338  1794.79306  2451.08799   197.08382   832.11025   385.18524
  n-local -2683.52873 -2683.52873 -2683.52873     0.00000     0.00000     0.00000
  augment  1407.57232  1407.57232  1407.57232     0.00000     0.00000     0.00000
  Kinetic 10522.89392 10519.42508 10502.03593     4.07466    -0.17029     4.84130
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.99627    -7.84818   -20.56959     1.78142    -3.93756     5.38577
  in kB     -11.36308    -5.57502   -14.61178     1.26544    -2.79708     3.82583
  external pressure =      -10.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      8.10 kB
  Total+kin.     5.570      13.991       4.729       1.195      -2.077       2.059


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.71162645 eV

  energy  without entropy=    -1431.69222263  energy(sigma->0) =    -1431.70515851
 
 d Force =-0.2617463E+00[-0.410E+00,-0.114E+00]  d Energy =-0.2620584E+00 0.312E-03
 d Force =-0.5058019E+01[-0.711E+01,-0.300E+01]  d Ewald  =-0.5059603E+01 0.158E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.2136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.711626  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.312939 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5348: real time    0.6157
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4643.72       4574.25

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   15.4634: real time   15.9437


--------------------------------------- Iteration   4674(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0604
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7137: real time    3.7140
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8425: real time    3.8651

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2583121E+00  (-0.5481194E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7922609 magnetization 

  free energy =  -0.143145327875E+04  energy without entropy=  -0.143143741160E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4674(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0789
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6452: real time    3.6455
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.8192

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1053260E-01  (-0.1124479E-01)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7888281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.1563  1.9821  1.9821  1.8361  1.5412  1.5412  1.1340  1.1340  1.0344  1.0344
  0.5646  0.5646  0.9888  0.9358  0.9358  0.8397  0.8397  0.6396  0.6396  0.6970
  0.6970  0.3621  0.3621  0.4801  0.4801  0.5222  0.2626  0.3730  0.3730  0.4468
  0.3929  0.3929  0.3351  0.3351  0.3127  0.4161  0.3911  0.3613  0.3464

  free energy =  -0.143146381135E+04  energy without entropy=  -0.143144812954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4674(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0756
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4441: real time    3.4445
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5740: real time    3.6131

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4024262E-03  (-0.5830811E-03)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7899333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.0160  2.0160  1.6762  1.6762  1.3669  1.3669  1.3324  1.1321  1.1321  0.8839
  0.8839  0.8823  0.8823  0.7088  0.7088  0.5740  0.5740  0.6133  0.6133  0.5817
  0.3847  0.3847  0.4095  0.4095  0.4443  0.4443  0.2982  0.2982  0.3137  0.4177
  0.4177  0.3701  0.3701  0.3814  0.3814

  free energy =  -0.143146421378E+04  energy without entropy=  -0.143144843350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4674(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0647
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.4236: real time    2.4238
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4952: real time    2.5162

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.2560583E-04  (-0.7747435E-04)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7899333 magnetization 

  free energy =  -0.143146423938E+04  energy without entropy=  -0.143144848631E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0565: real time    0.0565
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5675: real time    0.5678
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17066.60035-16882.57322-17233.12011  -128.11317  -458.36799  -204.39173
  Hartree  2691.72903  2790.59571  2550.07794   -84.19716  -376.30185  -185.92360
  E(xc)   -3993.75780 -3994.96168 -3994.42541     0.28065    -0.58796    -0.44395
  Local    2081.02818  1811.42055  2406.75212   209.22515   831.50216   391.10245
  n-local -2683.39895 -2683.39895 -2683.39895     0.00000     0.00000     0.00000
  augment  1407.62743  1407.62743  1407.62743     0.00000     0.00000     0.00000
  Kinetic 10523.65588 10520.46054 10502.24922     4.40892    -0.51410     4.70817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.34807    -6.46110   -19.86925     1.60438    -4.26973     5.05134
  in kB     -10.90262    -4.58969   -14.11429     1.13969    -3.03304     3.58826
  external pressure =       -9.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      8.75 kB
  Total+kin.     5.937      14.957       5.347       1.028      -2.307       1.973


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.46423938 eV

  energy  without entropy=    -1431.44848631  energy(sigma->0) =    -1431.45898836
 
 d Force =-0.2472649E+00[-0.393E+00,-0.102E+00]  d Energy =-0.2473871E+00 0.122E-03
 d Force =-0.3518513E+01[-0.555E+01,-0.149E+01]  d Ewald  =-0.3520206E+01 0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.464239  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.065552 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5327: real time    0.5838
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4643.30       4576.36

    ORTHCH:  cpu time    0.2567: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6438: real time   15.9044


--------------------------------------- Iteration   4675(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0637
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7277: real time    3.7282
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0623
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8587: real time    3.8841

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2338886E+00  (-0.5392433E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7974250 magnetization 

  free energy =  -0.143123032516E+04  energy without entropy=  -0.143121683865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4675(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0653
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6076: real time    3.6081
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7466: real time    3.7690

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1118835E-01  (-0.1186525E-01)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7991543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7839
  2.0108  2.0108  1.6429  1.6429  1.5182  1.5182  1.2328  1.1536  1.0888  0.9172
  0.9172  0.8192  0.8192  0.8869  0.6711  0.6711  0.8271  0.6024  0.6024  0.5824
  0.5824  0.4886  0.4886  0.3695  0.3695  0.4851  0.4851  0.3007  0.3007  0.2948
  0.3933  0.3933  0.4169  0.3720  0.3720  0.3783  0.3783

  free energy =  -0.143124151352E+04  energy without entropy=  -0.143122807023E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4675(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0659
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4400: real time    3.4403
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5826: real time    3.6070

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4379215E-03  (-0.6516554E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7973290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  1.9926  1.9926  1.7002  1.7002  1.5201  1.5201  1.1668  1.1668  1.1543  0.9836
  0.8775  0.8775  0.9141  0.9141  0.6611  0.6611  0.6280  0.6280  0.7255  0.5852
  0.5852  0.5079  0.5079  0.3733  0.3733  0.3009  0.3009  0.2767  0.4370  0.4370
  0.4646  0.4001  0.4001  0.4276  0.3625  0.3625  0.3666  0.3945

  free energy =  -0.143124195144E+04  energy without entropy=  -0.143122841608E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4675(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0630: real time    0.1304
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    2.4352: real time    2.4359
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5265: real time    2.5932

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1387109E-04  (-0.7820625E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.7973290 magnetization 

  free energy =  -0.143124196531E+04  energy without entropy=  -0.143122851315E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.63004-16892.97266-17206.78202  -135.24156  -456.79552  -206.79655
  Hartree  2682.03940  2782.66093  2568.54525   -89.12053  -375.07610  -187.18899
  E(xc)   -3994.00617 -3995.21042 -3994.66363     0.05361    -0.66392    -0.40225
  Local    2104.76996  1829.99726  2362.30600   220.97437   828.81217   394.41557
  n-local -2683.19085 -2683.19085 -2683.19085     0.00000     0.00000     0.00000
  augment  1407.68474  1407.68474  1407.68474     0.00000     0.00000     0.00000
  Kinetic 10524.09398 10521.47252 10502.52682     4.78287    -0.86349     4.63438
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.87046    -5.18996   -19.20518     1.44875    -4.58686     4.66216
  in kB     -10.56335    -3.68673   -13.64256     1.02913    -3.25831     3.31180
  external pressure =       -9.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      9.32 kB
  Total+kin.     6.168      15.846       5.956       0.859      -2.521       1.888


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.24196531 eV

  energy  without entropy=    -1431.22851315  energy(sigma->0) =    -1431.23748126
 
 d Force =-0.2217692E+00[-0.364E+00,-0.795E-01]  d Energy =-0.2222741E+00 0.505E-03
 d Force =-0.1907357E+01[-0.392E+01, 0.109E+00]  d Ewald  =-0.1909085E+01 0.173E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1571


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.241965  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.843278 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5264: real time    0.6505
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4647.66       4572.42

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.007
     LOOP+:  cpu time   15.6475: real time   16.0521


--------------------------------------- Iteration   4676(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7374: real time    3.7384
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0579: real time    0.0597
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8636: real time    3.8977

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1987225E+00  (-0.6413502E-02)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8055489 magnetization 

  free energy =  -0.143104322896E+04  energy without entropy=  -0.143102913526E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4676(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0833
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6196: real time    3.6199
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7629: real time    3.7969

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1211022E-01  (-0.1290147E-01)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8030637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7866
  2.0470  1.8148  1.8148  1.5841  1.5841  1.3018  1.2864  1.1097  1.0555  1.0555
  0.9215  0.9215  0.6915  0.6915  0.6720  0.6720  0.6879  0.6879  0.4870  0.4870
  0.5690  0.5178  0.5178  0.2859  0.2859  0.3538  0.3538  0.4451  0.4451  0.3318
  0.3318  0.3741  0.3741  0.3714  0.4006

  free energy =  -0.143105533918E+04  energy without entropy=  -0.143104156025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4676(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0634
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4143: real time    3.4147
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5504: real time    3.5719

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4467661E-03  (-0.7101364E-03)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8031253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7870
  2.0601  1.8948  1.8948  1.5859  1.5859  1.3362  1.2683  1.0803  1.0803  0.9499
  0.9499  1.0799  0.6945  0.6945  0.7149  0.7149  0.7336  0.5430  0.5430  0.5461
  0.5461  0.5130  0.5130  0.3726  0.3726  0.2869  0.2869  0.4532  0.4532  0.3863
  0.3863  0.3347  0.3347  0.3766  0.3766  0.3873

  free energy =  -0.143105578595E+04  energy without entropy=  -0.143104183465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4676(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0717
    SETDIJ:  cpu time    0.0245: real time    0.0248
     EDDAV:  cpu time    2.4327: real time    2.4330
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.4980: real time    2.5320

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.3884528E-04  (-0.8392247E-04)
 number of electron     896.0000109 magnetization 
 augmentation part      199.8031253 magnetization 

  free energy =  -0.143105582479E+04  energy without entropy=  -0.143104194308E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5554: real time    0.6142
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17094.83976-16904.85644-17180.43408  -142.00274  -453.89671  -207.94145
  Hartree  2672.02051  2773.71422  2587.65666   -94.00648  -373.18212  -187.27559
  E(xc)   -3994.21870 -3995.42501 -3994.88353    -0.18300    -0.73808    -0.34261
  Local    2129.06999  1850.95600  2317.03959   232.34537   824.14434   395.22068
  n-local -2682.91362 -2682.91362 -2682.91362     0.00000     0.00000     0.00000
  augment  1407.73770  1407.73770  1407.73770     0.00000     0.00000     0.00000
  Kinetic 10524.17579 10522.42699 10502.83995     5.16352    -1.20505     4.61001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.59956    -3.99165   -18.58881     1.31667    -4.87762     4.27104
  in kB     -10.37092    -2.83550   -13.20471     0.93531    -3.46486     3.03397
  external pressure =       -8.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      9.82 kB
  Total+kin.     6.241      16.690       6.544       0.687      -2.709       1.838


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.05582479 eV

  energy  without entropy=    -1431.04194308  energy(sigma->0) =    -1431.05119755
 
 d Force =-0.1852305E+00[-0.325E+00,-0.457E-01]  d Energy =-0.1861405E+00 0.910E-03
 d Force =-0.2534794E+00[-0.226E+01, 0.175E+01]  d Ewald  =-0.2551724E+00 0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.055825  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.657137 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5338: real time    0.5871
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4650.75       4570.03

    ORTHCH:  cpu time    0.2567: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6069: real time   15.9437


--------------------------------------- Iteration   4677(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.1010
    SETDIJ:  cpu time    0.0250: real time    0.0262
     EDDAV:  cpu time    3.7275: real time    3.7278
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8517: real time    3.9190

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1518791E+00  (-0.7323830E-02)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8078994 magnetization 

  free energy =  -0.143090390680E+04  energy without entropy=  -0.143088672615E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4677(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0771
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6441: real time    3.6443
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7763: real time    3.8160

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1244212E-01  (-0.1312756E-01)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8075334 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.0387  1.8856  1.8856  1.6487  1.6487  1.3002  1.2476  1.0792  1.0792  1.1372
  1.1372  0.9982  0.7870  0.7870  0.8906  0.6581  0.6581  0.6771  0.6771  0.5938
  0.4078  0.4078  0.4832  0.4832  0.5044  0.5044  0.2817  0.3326  0.3326  0.3809
  0.3809  0.3666  0.3666  0.3445  0.3445  0.3707  0.4401  0.4401

  free energy =  -0.143091634891E+04  energy without entropy=  -0.143089937656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4677(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0614
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4232: real time    3.4235
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5531: real time    3.5804

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4566903E-03  (-0.7258179E-03)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8077311 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7895
  2.0016  2.0016  1.8625  1.6417  1.6417  1.3654  1.1345  1.1345  1.1878  1.1878
  1.1497  0.8846  0.8846  0.9999  0.6577  0.6577  0.7408  0.6630  0.6630  0.6160
  0.5932  0.5932  0.4670  0.4670  0.2861  0.2861  0.4117  0.4117  0.3384  0.3384
  0.3114  0.4392  0.4392  0.3724  0.3724  0.3469  0.3685  0.4486  0.4212

  free energy =  -0.143091680561E+04  energy without entropy=  -0.143089972511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4677(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0774
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4439: real time    2.4453
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5093: real time    2.5506

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2628338E-04  (-0.7881335E-04)
 number of electron     896.0000143 magnetization 
 augmentation part      199.8077311 magnetization 

  free energy =  -0.143091683189E+04  energy without entropy=  -0.143089977096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5568: real time    0.5571
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.00352-16918.18949-17154.34331  -148.40535  -449.71046  -207.87105
  Hartree  2660.98370  2764.01259  2606.22062   -99.15106  -370.73020  -186.30677
  E(xc)   -3994.38155 -3995.58672 -3995.06458    -0.42821    -0.80638    -0.27512
  Local    2154.36108  1873.85851  2272.29119   243.65575   817.65894   393.65207
  n-local -2682.59853 -2682.59853 -2682.59853     0.00000     0.00000     0.00000
  augment  1407.81519  1407.81519  1407.81519     0.00000     0.00000     0.00000
  Kinetic 10524.00365 10523.28843 10503.17653     5.51159    -1.54813     4.65570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.45147    -3.03149   -18.13438     1.18272    -5.13624     3.85483
  in kB     -10.26572    -2.15344   -12.88190     0.84016    -3.64857     2.73831
  external pressure =       -8.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     10.20 kB
  Total+kin.     6.220      17.370       7.025       0.491      -2.870       1.803


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.91683189 eV

  energy  without entropy=    -1430.89977096  energy(sigma->0) =    -1430.91114491
 
 d Force =-0.1381953E+00[-0.275E+00,-0.176E-02]  d Energy =-0.1389929E+00 0.798E-03
 d Force = 0.1407640E+01[-0.601E+00, 0.342E+01]  d Ewald  = 0.1405993E+01 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0057

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.916832  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.518144 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5273: real time    0.6088
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.27 KBytes
  max/ min on nodes  :       4653.56       4568.62

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.005
     LOOP+:  cpu time   15.6269: real time   15.9686


--------------------------------------- Iteration   4678(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0710
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7418: real time    3.7421
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8687: real time    3.9033

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.9479066E-01  (-0.6925297E-02)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8113072 magnetization 

  free energy =  -0.143082201494E+04  energy without entropy=  -0.143079977192E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4678(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6558: real time    3.6567
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7931: real time    3.8157

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1210027E-01  (-0.1285338E-01)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8123910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.0782  2.0131  1.7236  1.7236  1.3792  1.3577  1.3577  1.2332  1.2332  1.0116
  1.0116  0.8769  0.8769  0.6865  0.6865  0.7190  0.7190  0.6438  0.6438  0.5126
  0.5126  0.5043  0.4051  0.4051  0.2720  0.3173  0.3173  0.4223  0.4223  0.3614
  0.3614  0.4104  0.4104  0.3463  0.3603  0.3603

  free energy =  -0.143083411521E+04  energy without entropy=  -0.143081193866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4678(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0637
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4502: real time    3.4506
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5886: real time    3.6077

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5209106E-03  (-0.6883282E-03)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8116326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7971
  2.1024  2.0597  1.7487  1.7487  1.4815  1.4815  1.3116  1.2224  1.2224  0.9945
  0.9945  0.8949  0.8949  0.6873  0.6873  0.6851  0.6851  0.6575  0.6575  0.5467
  0.5467  0.5025  0.5025  0.4107  0.4107  0.2728  0.3152  0.3152  0.4111  0.4111
  0.3624  0.3624  0.3608  0.3608  0.3776  0.4030  0.4030

  free energy =  -0.143083463612E+04  energy without entropy=  -0.143081248818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4678(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0690
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.4637: real time    2.4644
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5272: real time    2.5613

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.5089754E-04  (-0.8100297E-04)
 number of electron     896.0000196 magnetization 
 augmentation part      199.8116326 magnetization 

  free energy =  -0.143083468702E+04  energy without entropy=  -0.143081245188E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17122.91567-16932.90488-17128.75357  -154.48226  -444.30658  -206.64899
  Hartree  2649.44112  2753.69622  2624.30734  -104.11325  -367.54403  -184.22080
  E(xc)   -3994.48250 -3995.67787 -3995.19537    -0.67040    -0.86577    -0.20901
  Local    2179.94276  1898.64767  2228.36242   254.54191   809.29966   389.66708
  n-local -2682.19070 -2682.19070 -2682.19070     0.00000     0.00000     0.00000
  augment  1407.95146  1407.95146  1407.95146     0.00000     0.00000     0.00000
  Kinetic 10523.57814 10523.98789 10503.48133     5.77374    -1.90557     4.78295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.30687    -2.12168   -17.66857     1.04975    -5.32229     3.37122
  in kB     -10.16300    -1.50715   -12.55101     0.74570    -3.78073     2.39478
  external pressure =       -8.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     10.58 kB
  Total+kin.     6.198      18.018       7.516       0.272      -2.974       1.746


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.83468702 eV

  energy  without entropy=    -1430.81245188  energy(sigma->0) =    -1430.82727530
 
 d Force =-0.8138167E-01[-0.215E+00, 0.524E-01]  d Energy =-0.8214487E-01 0.763E-03
 d Force = 0.3039700E+01[ 0.102E+01, 0.506E+01]  d Ewald  = 0.3038151E+01 0.155E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1168


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.834687  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.436000 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5214: real time    0.6534
    FEWALD:  cpu time    0.0078: real time    0.0089

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4651.73       4566.52

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.004
     LOOP+:  cpu time   15.7118: real time   16.0824


--------------------------------------- Iteration   4679(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0765
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7658: real time    3.7661
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8958: real time    3.9323

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2836634E-01  (-0.6321086E-02)
 number of electron     896.0000215 magnetization 
 augmentation part      199.8146582 magnetization 

  free energy =  -0.143080626978E+04  energy without entropy=  -0.143077728852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4679(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0527: real time    0.1114
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6303: real time    3.6307
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8370

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1077269E-01  (-0.1161955E-01)
 number of electron     896.0000216 magnetization 
 augmentation part      199.8136842 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.1413  2.1413  1.7784  1.7784  1.5506  1.5506  1.2507  1.2507  1.2647  0.6934
  0.6934  0.9958  0.9958  0.9633  0.9633  0.7807  0.7807  0.7432  0.7432  0.5452
  0.5452  0.5858  0.5858  0.2576  0.3173  0.3173  0.3998  0.3998  0.3699  0.3699
  0.4155  0.4155  0.4313  0.4313  0.3547  0.3768  0.3768  0.4135  0.3933

  free energy =  -0.143081704247E+04  energy without entropy=  -0.143078838206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4679(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0682
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3926: real time    3.3929
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5236: real time    3.5575

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4371183E-03  (-0.6231498E-03)
 number of electron     896.0000215 magnetization 
 augmentation part      199.8130503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7944
  2.1819  2.0268  1.7970  1.7970  1.4321  1.4321  1.1732  1.1732  0.9773  0.9773
  0.7777  0.7777  0.8931  0.8034  0.8034  0.7566  0.7566  0.5215  0.5215  0.2509
  0.3639  0.3639  0.4050  0.4050  0.3654  0.3654  0.4521  0.4521  0.4013  0.4013
  0.3434  0.4536  0.4064  0.4064  0.3876

  free energy =  -0.143081747958E+04  energy without entropy=  -0.143078891175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4679(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0811
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4716: real time    2.4719
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5360: real time    2.5794

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4161376E-04  (-0.8246826E-04)
 number of electron     896.0000215 magnetization 
 augmentation part      199.8130503 magnetization 

  free energy =  -0.143081752120E+04  energy without entropy=  -0.143078912345E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.39843-16948.89912-17103.88257  -160.28378  -437.78373  -204.35924
  Hartree  2637.97020  2742.94814  2641.87909  -108.93588  -363.78307  -181.37183
  E(xc)   -3994.53225 -3995.71098 -3995.28058    -0.90908    -0.92116    -0.13662
  Local    2205.08340  1925.01282  2185.49335   265.07356   799.23812   383.84283
  n-local -2681.69592 -2681.69592 -2681.69592     0.00000     0.00000     0.00000
  augment  1408.08904  1408.08904  1408.08904     0.00000     0.00000     0.00000
  Kinetic 10522.85534 10524.40862 10503.65451     5.93002    -2.25926     4.95209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.26009    -1.47888   -17.37457     0.87485    -5.50909     2.92723
  in kB     -10.12977    -1.05053   -12.34217     0.62146    -3.91343     2.07938
  external pressure =       -7.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.82 kB
  Total+kin.     6.112      18.482       7.882       0.001      -3.076       1.738


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.81752120 eV

  energy  without entropy=    -1430.78912345  energy(sigma->0) =    -1430.80805528
 
 d Force =-0.1668169E-01[-0.148E+00, 0.115E+00]  d Energy =-0.1716582E-01 0.484E-03
 d Force = 0.4607412E+01[ 0.257E+01, 0.665E+01]  d Ewald  = 0.4606009E+01 0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1730


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.817521  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.418834 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5358: real time    0.6788
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4649.34       4565.39

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.002
     LOOP+:  cpu time   15.6973: real time   16.1703


--------------------------------------- Iteration   4680(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0722
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7372: real time    3.7375
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8680: real time    3.8992

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4296590E-01  (-0.5600311E-02)
 number of electron     896.0000262 magnetization 
 augmentation part      199.8138471 magnetization 

  free energy =  -0.143086044548E+04  energy without entropy=  -0.143082611520E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4680(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0682
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6608: real time    3.6611
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7910: real time    3.8234

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1026348E-01  (-0.1099106E-01)
 number of electron     896.0000263 magnetization 
 augmentation part      199.8119828 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.2153  2.0319  1.7839  1.7839  1.4042  1.4042  1.1479  1.1479  1.1667  1.1667
  0.8040  0.8040  0.8437  0.8437  0.8195  0.8195  0.7246  0.5501  0.5501  0.5568
  0.5568  0.2576  0.4285  0.4285  0.3866  0.3866  0.4465  0.4465  0.3503  0.3503
  0.3493  0.3783  0.3783  0.4055  0.4055  0.3745  0.3909

  free energy =  -0.143087070896E+04  energy without entropy=  -0.143083661973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4680(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0679
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4008: real time    3.4011
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5308: real time    3.5626

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3907424E-03  (-0.6051364E-03)
 number of electron     896.0000263 magnetization 
 augmentation part      199.8123320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.2290  2.0154  1.7908  1.7908  1.4035  1.4035  1.1613  1.1613  1.1701  1.1701
  0.8771  0.8771  0.8146  0.8146  0.8211  0.7930  0.7930  0.6826  0.6826  0.5217
  0.5217  0.2558  0.4339  0.4339  0.3901  0.3901  0.4091  0.4091  0.3504  0.3504
  0.4524  0.3637  0.3637  0.3528  0.4183  0.4028  0.4028  0.3749

  free energy =  -0.143087109970E+04  energy without entropy=  -0.143083678153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4680(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0703
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.3213: real time    2.3215
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3933: real time    2.4185

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.2817647E-04  (-0.6540848E-04)
 number of electron     896.0000263 magnetization 
 augmentation part      199.8123320 magnetization 

  free energy =  -0.143087112788E+04  energy without entropy=  -0.143083692103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5689: real time    0.5691
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17149.30028-16966.03138-17079.91617  -165.87205  -430.26849  -201.10626
  Hartree  2626.03792  2731.69417  2659.08741  -114.13492  -359.46014  -177.65537
  E(xc)   -3994.53258 -3995.68340 -3995.31556    -1.13666    -0.96743    -0.06623
  Local    2230.03965  1952.75125  2143.60568   275.88459   787.72244   376.13819
  n-local -2681.05136 -2681.05136 -2681.05136     0.00000     0.00000     0.00000
  augment  1408.21633  1408.21633  1408.21633     0.00000     0.00000     0.00000
  Kinetic 10521.91166 10524.57236 10503.72184     5.96027    -2.60396     5.15585
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.31012    -1.16350   -17.28330     0.70123    -5.57759     2.46618
  in kB     -10.16531    -0.82650   -12.27734     0.49812    -3.96208     1.75187
  external pressure =       -7.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     10.93 kB
  Total+kin.     5.968      18.717       8.091      -0.293      -3.093       1.730


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.87112788 eV

  energy  without entropy=    -1430.83692103  energy(sigma->0) =    -1430.85972560
 
 d Force = 0.5394172E-01[-0.756E-01, 0.184E+00]  d Energy = 0.5360668E-01 0.335E-03
 d Force = 0.6068620E+01[ 0.400E+01, 0.813E+01]  d Ewald  = 0.6067378E+01 0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1000


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.871128  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.472440 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5374: real time    0.5897
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4650.19       4565.25

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5579: real time   15.8026


--------------------------------------- Iteration   4681(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0742
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7204: real time    3.7207
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8503: real time    3.8846

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1155476E+00  (-0.6141996E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8093024 magnetization 

  free energy =  -0.143098664734E+04  energy without entropy=  -0.143094862163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4681(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6942: real time    3.6945
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8248: real time    3.8616

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1092717E-01  (-0.1163423E-01)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8052640 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  1.9593  1.9593  1.9098  1.9098  1.4611  1.4036  1.2491  1.2491  1.0459  1.0459
  0.9763  0.9763  0.7531  0.7531  0.7588  0.7588  0.4958  0.4958  0.4648  0.4648
  0.3240  0.3240  0.2648  0.4589  0.4589  0.4918  0.4146  0.4146  0.3215  0.4500
  0.3885  0.3885  0.4089  0.3701  0.3701

  free energy =  -0.143099757451E+04  energy without entropy=  -0.143095950690E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4681(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0724
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4060: real time    3.4067
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5431: real time    3.5716

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4380224E-03  (-0.6528987E-03)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8084767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8015
  2.0140  2.0140  1.9068  1.9068  1.5344  1.4411  1.2435  1.2435  1.1361  1.1361
  0.9173  0.9173  0.7632  0.7632  0.7921  0.7921  0.4985  0.4985  0.5306  0.5306
  0.4498  0.4498  0.2655  0.3307  0.3307  0.5107  0.4320  0.4320  0.3199  0.3879
  0.3879  0.4021  0.4021  0.4362  0.3693  0.3693

  free energy =  -0.143099801254E+04  energy without entropy=  -0.143096002627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4681(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0692
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4317: real time    2.4319
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.5036: real time    2.5285

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2100573E-04  (-0.8207458E-04)
 number of electron     896.0000288 magnetization 
 augmentation part      199.8084767 magnetization 

  free energy =  -0.143099803354E+04  energy without entropy=  -0.143095996937E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5552: real time    0.5556
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17161.50438-16984.12246-17057.00567  -171.31723  -421.91480  -197.01433
  Hartree  2613.89652  2720.08665  2675.65645  -119.33400  -354.71004  -173.35791
  E(xc)   -3994.47911 -3995.59374 -3995.29789    -1.35417    -1.00513    -0.00209
  Local    2254.45701  1981.65526  2103.17408   286.61801   774.95077   367.04991
  n-local -2680.32739 -2680.32739 -2680.32739     0.00000     0.00000     0.00000
  augment  1408.34539  1408.34539  1408.34539     0.00000     0.00000     0.00000
  Kinetic 10520.73873 10524.39669 10503.66132     5.90073    -2.93022     5.36554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.50471    -1.19107   -17.42518     0.51334    -5.60942     2.04112
  in kB     -10.30354    -0.84609   -12.37812     0.36466    -3.98470     1.44992
  external pressure =       -7.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     10.86 kB
  Total+kin.     5.738      18.713       8.118      -0.616      -3.084       1.752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.99803354 eV

  energy  without entropy=    -1430.95996937  energy(sigma->0) =    -1430.98534548
 
 d Force = 0.1274582E+00[-0.152E-02, 0.256E+00]  d Energy = 0.1269057E+00 0.553E-03
 d Force = 0.7385665E+01[ 0.529E+01, 0.949E+01]  d Ewald  = 0.7384569E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.998034  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.599346 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5378: real time    0.6229
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4646.53       4564.41

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6778: real time   15.9999


--------------------------------------- Iteration   4682(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0978
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7277: real time    3.7280
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8579: real time    3.9157

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1888107E+00  (-0.5642154E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.8039153 magnetization 

  free energy =  -0.143118682326E+04  energy without entropy=  -0.143114732357E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4682(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0531: real time    0.0863
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6846: real time    3.6849
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8312: real time    3.8659

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1038678E-01  (-0.1110854E-01)
 number of electron     896.0000330 magnetization 
 augmentation part      199.7998291 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8026
  1.9474  1.9474  1.9625  1.9625  1.7393  1.4739  1.2984  1.2984  1.1638  1.1638
  0.9860  0.9860  0.9030  0.9030  0.7044  0.7044  0.5169  0.5169  0.6062  0.6062
  0.4621  0.4621  0.2656  0.3242  0.3242  0.4022  0.4022  0.3130  0.4333  0.4333
  0.3662  0.3662  0.4025  0.4025  0.4314  0.4314  0.4397  0.4448

  free energy =  -0.143119721003E+04  energy without entropy=  -0.143115760705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4682(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0737
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.3508: real time    3.3511
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4828: real time    3.5209

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4128256E-03  (-0.5760708E-03)
 number of electron     896.0000330 magnetization 
 augmentation part      199.8000637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  1.9630  1.9630  1.9457  1.9457  1.7636  1.4710  1.2809  1.2809  1.2099  1.2099
  1.0098  1.0098  0.9190  0.9190  0.7094  0.7094  0.4976  0.4976  0.5424  0.5424
  0.5916  0.5916  0.2650  0.3301  0.3301  0.4356  0.4356  0.3761  0.3761  0.4517
  0.4517  0.3130  0.3964  0.3964  0.3599  0.3599  0.4334  0.4334  0.4453

  free energy =  -0.143119762286E+04  energy without entropy=  -0.143115827878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4682(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0704
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3094: real time    2.3099
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3826: real time    2.4085

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3179071E-04  (-0.6268223E-04)
 number of electron     896.0000330 magnetization 
 augmentation part      199.8000637 magnetization 

  free energy =  -0.143119765465E+04  energy without entropy=  -0.143115825408E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5652: real time    0.5655
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0394: real time    0.0396
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.92595-17002.95927-17035.27278  -176.68765  -412.89777  -192.22444
  Hartree  2601.65593  2708.34328  2691.00672  -124.47850  -349.48427  -168.53081
  E(xc)   -3994.37459 -3995.44203 -3995.22339    -1.55298    -1.03399     0.05693
  Local    2278.03183  2011.14974  2064.84321   297.30405   761.08206   356.76880
  n-local -2679.48707 -2679.48707 -2679.48707     0.00000     0.00000     0.00000
  augment  1408.46254  1408.46254  1408.46254     0.00000     0.00000     0.00000
  Kinetic 10519.30954 10523.89611 10503.52636     5.74596    -3.23409     5.58034
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.95924    -1.66816   -17.77589     0.33088    -5.56807     1.65082
  in kB     -10.62642    -1.18499   -12.62725     0.23504    -3.95532     1.17267
  external pressure =       -8.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     10.57 kB
  Total+kin.     5.343      18.394       7.974      -0.953      -3.026       1.794


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.19765465 eV

  energy  without entropy=    -1431.15825408  energy(sigma->0) =    -1431.18452113
 
 d Force = 0.2001379E+00[ 0.710E-01, 0.329E+00]  d Energy = 0.1996211E+00 0.517E-03
 d Force = 0.8526336E+01[ 0.639E+01, 0.107E+02]  d Ewald  = 0.8525385E+01 0.952E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1549


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.197655  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.798967 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5231: real time    1.4096
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4645.83       4563.14

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4950: real time   16.6777


--------------------------------------- Iteration   4683(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0857
    SETDIJ:  cpu time    0.0250: real time    0.0260
     EDDAV:  cpu time    3.7675: real time    3.7699
       DOS:  cpu time    0.0017: real time    0.0045
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0021: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8955: real time    3.9566

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2589288E+00  (-0.5414231E-02)
 number of electron     896.0000400 magnetization 
 augmentation part      199.7927651 magnetization 

  free energy =  -0.143145655169E+04  energy without entropy=  -0.143141853299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4683(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.1044
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.7032: real time    3.7053
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0074: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8290: real time    3.8970

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9730551E-02  (-0.1043100E-01)
 number of electron     896.0000400 magnetization 
 augmentation part      199.7932925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.0173  2.0173  1.7944  1.7944  1.8037  1.4663  1.4663  1.1226  1.1226  0.9794
  0.9794  0.7116  0.7116  0.8118  0.8118  0.5404  0.5404  0.5570  0.5570  0.5380
  0.3419  0.3419  0.4535  0.4535  0.4408  0.4408  0.3579  0.3579  0.2745  0.4384
  0.3892  0.3892  0.3208  0.3497  0.3497  0.3505

  free energy =  -0.143146628224E+04  energy without entropy=  -0.143142770900E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4683(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0326: real time    0.0845
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3186: real time    3.3208
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0593
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4443: real time    3.4992

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3719383E-03  (-0.5490148E-03)
 number of electron     896.0000400 magnetization 
 augmentation part      199.7930666 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.1067  2.1067  1.8223  1.7881  1.7881  1.4249  1.4249  1.1889  1.1889  0.9649
  0.9649  0.7400  0.7400  0.8272  0.8272  0.5633  0.5633  0.5990  0.5990  0.4790
  0.4790  0.3241  0.3241  0.2694  0.4683  0.4683  0.3606  0.3606  0.4083  0.4083
  0.4494  0.3202  0.3913  0.3913  0.3587  0.3587  0.3515

  free energy =  -0.143146665418E+04  energy without entropy=  -0.143142871260E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4683(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0653
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3009: real time    2.3013
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3682: real time    2.3948

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4095006E-04  (-0.6297275E-04)
 number of electron     896.0000400 magnetization 
 augmentation part      199.7930666 magnetization 

  free energy =  -0.143146669513E+04  energy without entropy=  -0.143142867424E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.51350-17022.29674-17014.81092  -182.04510  -403.40832  -186.89023
  Hartree  2589.63758  2696.55268  2705.47707  -129.82203  -343.98271  -163.39559
  E(xc)   -3994.20714 -3995.21759 -3995.07719    -1.73358    -1.05533     0.10716
  Local    2300.53206  2041.11030  2028.55435   308.24485   746.49528   345.70739
  n-local -2678.57330 -2678.57330 -2678.57330     0.00000     0.00000     0.00000
  augment  1408.61392  1408.61392  1408.61392     0.00000     0.00000     0.00000
  Kinetic 10517.68427 10523.08309 10503.31040     5.54761    -3.50755     5.79630
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.45758    -2.35911   -18.13714     0.19174    -5.45863     1.32503
  in kB     -10.98042    -1.67581   -12.88387     0.13621    -3.87758     0.94124
  external pressure =       -8.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     10.22 kB
  Total+kin.     4.940      17.927       7.793      -1.272      -2.926       1.869


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.46669513 eV

  energy  without entropy=    -1431.42867424  energy(sigma->0) =    -1431.45402150
 
 d Force = 0.2694216E+00[ 0.140E+00, 0.399E+00]  d Energy = 0.2690405E+00 0.381E-03
 d Force = 0.9464070E+01[ 0.728E+01, 0.116E+02]  d Ewald  = 0.9463244E+01 0.825E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1302


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.466695  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.068008 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5199: real time    0.6018
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4646.25       4562.58

    ORTHCH:  cpu time    0.2665: real time    0.2665
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5057: real time   15.9115


--------------------------------------- Iteration   4684(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0708
    SETDIJ:  cpu time    0.0254: real time    0.0268
     EDDAV:  cpu time    3.6901: real time    3.6904
       DOS:  cpu time    0.0022: real time    0.0029
    CHARGE:  cpu time    0.0579: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8170: real time    3.8587

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.3223422E+00  (-0.5066288E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.7852146 magnetization 

  free energy =  -0.143178899638E+04  energy without entropy=  -0.143175451047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4684(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0538: real time    0.1048
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6958: real time    3.6961
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0597
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8444: real time    3.8939

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9922498E-02  (-0.1055148E-01)
 number of electron     896.0000441 magnetization 
 augmentation part      199.7832050 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.0682  2.0682  1.8238  1.7660  1.7660  1.5153  1.4063  1.3079  1.3079  0.9669
  0.9669  0.7162  0.7162  0.8281  0.8281  0.7526  0.7526  0.4989  0.4989  0.6038
  0.6038  0.3528  0.3528  0.4734  0.4734  0.2648  0.4124  0.4124  0.3588  0.3588
  0.3736  0.3736  0.3015  0.3402  0.3402  0.3719  0.4572  0.4130  0.4351

  free energy =  -0.143179891888E+04  energy without entropy=  -0.143176453299E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4684(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0556: real time    0.1027
    SETDIJ:  cpu time    0.0260: real time    0.0268
     EDDAV:  cpu time    3.3203: real time    3.3205
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4697: real time    3.5182

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.4148986E-03  (-0.5450795E-03)
 number of electron     896.0000441 magnetization 
 augmentation part      199.7829594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.1375  2.1375  1.9337  1.6322  1.6322  1.3823  1.3823  1.0407  1.0407  0.9418
  0.9418  0.7742  0.7742  0.6166  0.6166  0.6091  0.6091  0.5369  0.5369  0.4207
  0.4207  0.3360  0.3360  0.2793  0.2793  0.5114  0.3316  0.3316  0.4146  0.4146
  0.3599  0.3599  0.4418  0.4418  0.3996

  free energy =  -0.143179933378E+04  energy without entropy=  -0.143176496764E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4684(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0730
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2254: real time    2.2256
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2947: real time    2.3268

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4508611E-04  (-0.5778694E-04)
 number of electron     896.0000441 magnetization 
 augmentation part      199.7829594 magnetization 

  free energy =  -0.143179937886E+04  energy without entropy=  -0.143176505011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5622: real time    0.5624
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.24242-17041.86399-16995.69275  -187.44259  -393.64641  -181.17202
  Hartree  2578.26412  2684.76191  2719.21760  -135.20219  -338.29427  -158.08731
  E(xc)   -3993.98567 -3994.93428 -3994.86577    -1.89312    -1.07070     0.14754
  Local    2321.50115  2071.27019  1994.23139   319.29889   731.46477   334.17510
  n-local -2677.60713 -2677.60713 -2677.60713     0.00000     0.00000     0.00000
  augment  1408.77548  1408.77548  1408.77548     0.00000     0.00000     0.00000
  Kinetic 10515.82011 10521.93484 10502.98674     5.32560    -3.75308     6.02271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.10583    -3.29445   -18.58590     0.08659    -5.29968     1.08601
  in kB     -11.44091    -2.34024   -13.20265     0.06151    -3.76467     0.77146
  external pressure =       -8.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      9.75 kB
  Total+kin.     4.455      17.290       7.518      -1.574      -2.800       1.985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.79937886 eV

  energy  without entropy=    -1431.76505011  energy(sigma->0) =    -1431.78793594
 
 d Force = 0.3329437E+00[ 0.202E+00, 0.464E+00]  d Energy = 0.3326837E+00 0.260E-03
 d Force = 0.1017883E+02[ 0.795E+01, 0.124E+02]  d Ewald  = 0.1017812E+02 0.718E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0782: real time    0.2163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.799379  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.400691 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5280: real time    0.7239
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4645.69       4559.91

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.3711: real time   15.9262


--------------------------------------- Iteration   4685(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0663
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7586: real time    3.7590
       DOS:  cpu time    0.0018: real time    0.0039
    CHARGE:  cpu time    0.0594: real time    0.0617
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8862: real time    3.9199

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3789696E+00  (-0.4362762E-02)
 number of electron     896.0000472 magnetization 
 augmentation part      199.7750160 magnetization 

  free energy =  -0.143217830342E+04  energy without entropy=  -0.143214966688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4685(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0787
    SETDIJ:  cpu time    0.0258: real time    0.0261
     EDDAV:  cpu time    3.6846: real time    3.6863
       DOS:  cpu time    0.0018: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time    3.8214: real time    3.8702

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8902102E-02  (-0.9521184E-02)
 number of electron     896.0000472 magnetization 
 augmentation part      199.7704941 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7823
  2.1335  2.1335  2.0161  1.6500  1.5887  1.3834  1.3834  1.0798  1.0798  1.0406
  1.0406  0.7872  0.7872  0.6726  0.6726  0.6616  0.6616  0.5733  0.5733  0.6006
  0.3953  0.3953  0.3520  0.3520  0.5344  0.3186  0.3186  0.2812  0.2980  0.4177
  0.4177  0.4092  0.4092  0.3649  0.3649  0.3983  0.3983

  free energy =  -0.143218720553E+04  energy without entropy=  -0.143215860802E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4685(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0762
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3445: real time    3.3449
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4779: real time    3.5213

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3538738E-03  (-0.4995950E-03)
 number of electron     896.0000472 magnetization 
 augmentation part      199.7708514 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.0758  2.0758  2.0595  1.6476  1.6078  1.3835  1.3835  1.0848  1.0848  1.0545
  1.0545  0.7615  0.7615  0.8182  0.8182  0.6649  0.6649  0.5681  0.5681  0.5024
  0.5024  0.3384  0.3384  0.5511  0.4179  0.4179  0.3306  0.3306  0.2768  0.2980
  0.3341  0.3341  0.4703  0.3973  0.3973  0.4237  0.4237  0.3526

  free energy =  -0.143218755940E+04  energy without entropy=  -0.143215891219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4685(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0781
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.1976: real time    2.1978
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2600: real time    2.2988

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2825230E-04  (-0.5282248E-04)
 number of electron     896.0000472 magnetization 
 augmentation part      199.7708514 magnetization 

  free energy =  -0.143218758765E+04  energy without entropy=  -0.143215890305E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17202.11165-17061.37479-16977.97019  -192.91726  -383.81454  -175.23206
  Hartree  2567.09299  2673.31519  2731.91676  -140.77015  -332.39011  -152.72887
  E(xc)   -3993.72447 -3994.60604 -3994.59533    -2.03497    -1.07972     0.17503
  Local    2341.28237  2100.87691  1962.20213   330.60915   716.18535   322.48270
  n-local -2676.58434 -2676.58434 -2676.58434     0.00000     0.00000     0.00000
  augment  1408.92048  1408.92048  1408.92048     0.00000     0.00000     0.00000
  Kinetic 10513.79724 10520.49348 10502.56547     5.13549    -3.96352     6.27774
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.95887    -4.59059   -19.17649     0.02226    -5.06254     0.97454
  in kB     -12.04687    -3.26096   -13.62218     0.01581    -3.59622     0.69227
  external pressure =       -9.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      9.12 kB
  Total+kin.     3.849      16.402       7.108      -1.849      -2.631       2.163


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.18758765 eV

  energy  without entropy=    -1432.15890305  energy(sigma->0) =    -1432.17802612
 
 d Force = 0.3884542E+00[ 0.256E+00, 0.521E+00]  d Energy = 0.3882088E+00 0.245E-03
 d Force = 0.1065767E+02[ 0.838E+01, 0.129E+02]  d Ewald  = 0.1065705E+02 0.617E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1534


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.187588  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.788900 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5324: real time    0.7399
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4646.11       4559.34

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.990
     LOOP+:  cpu time   15.4122: real time   15.9211


--------------------------------------- Iteration   4686(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0709
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7129: real time    3.7133
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8390: real time    3.8732

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4244342E+00  (-0.4954359E-02)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7588759 magnetization 

  free energy =  -0.143261199360E+04  energy without entropy=  -0.143259001185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4686(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0704
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7068: real time    3.7071
       DOS:  cpu time    0.0019: real time    0.0035
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8352: real time    3.8738

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9258052E-02  (-0.9842301E-02)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7566691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.0920  2.0920  1.8082  1.6564  1.6564  1.3966  1.3966  1.0074  1.0074  0.9877
  0.9227  0.9227  0.8155  0.8155  0.6249  0.6249  0.5956  0.5956  0.2020  0.3904
  0.3904  0.4781  0.4781  0.3622  0.3622  0.4954  0.4954  0.2916  0.3088  0.3606
  0.3606  0.4081  0.4081  0.3734  0.4222

  free energy =  -0.143262125165E+04  energy without entropy=  -0.143259941559E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4686(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.0807
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.2259: real time    3.2262
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.3804: real time    3.4011

 eigenvalue-minimisations  :  1488
 total energy-change (2. order) :-0.4028568E-03  (-0.4895324E-03)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7561862 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.1086  2.1086  1.7459  1.7459  1.4248  1.4248  1.3202  1.1386  1.1386  0.9373
  0.9373  0.9660  0.8390  0.8390  0.6906  0.6906  0.5885  0.5885  0.1898  0.5165
  0.5165  0.3850  0.3850  0.4609  0.4609  0.4895  0.3819  0.3819  0.2899  0.2899
  0.4139  0.4139  0.3509  0.3509  0.3749  0.4263

  free energy =  -0.143262165450E+04  energy without entropy=  -0.143259987600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4686(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0626
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2401: real time    2.2404
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3049: real time    2.3310

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3347226E-04  (-0.5743969E-04)
 number of electron     896.0000474 magnetization 
 augmentation part      199.7561862 magnetization 

  free energy =  -0.143262168798E+04  energy without entropy=  -0.143259983077E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0387: real time    0.0387
    FORNL :  cpu time    0.5627: real time    0.5629
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0652: real time    0.0658
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17210.14023-17080.53289-16961.68155  -198.48961  -374.10960  -169.22614
  Hartree  2556.06867  2662.43968  2743.53518  -146.00448  -326.41973  -147.63940
  E(xc)   -3993.42790 -3994.23609 -3994.26698    -2.15775    -1.08701     0.19169
  Local    2359.94983  2129.44767  1932.58247   341.62485   700.95195   311.12852
  n-local -2675.49717 -2675.49717 -2675.49717     0.00000     0.00000     0.00000
  augment  1409.05230  1409.05230  1409.05230     0.00000     0.00000     0.00000
  Kinetic 10511.68252 10518.76532 10502.03993     4.97994    -4.13125     6.56239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.94345    -6.19264   -19.86729    -0.04706    -4.79564     1.01705
  in kB     -12.74628    -4.39900   -14.11289    -0.03343    -3.40662     0.72247
  external pressure =      -10.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      8.36 kB
  Total+kin.     3.174      15.302       6.590      -2.124      -2.456       2.417


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.62168798 eV

  energy  without entropy=    -1432.59983077  energy(sigma->0) =    -1432.61440224
 
 d Force = 0.4344666E+00[ 0.300E+00, 0.569E+00]  d Energy = 0.4341003E+00 0.366E-03
 d Force = 0.1089860E+02[ 0.858E+01, 0.132E+02]  d Ewald  = 0.1089803E+02 0.566E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1667


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.621688  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.223001 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5282: real time    0.5822
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36855.70 KBytes
  max/ min on nodes  :       4642.73       4558.36

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.988
     LOOP+:  cpu time   15.3252: real time   15.6629


--------------------------------------- Iteration   4687(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0747
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7475: real time    3.7478
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8743: real time    3.9126

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4600397E+00  (-0.5318165E-02)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7430228 magnetization 

  free energy =  -0.143308169418E+04  energy without entropy=  -0.143306656079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4687(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0617
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6986: real time    3.6990
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8288: real time    3.8563

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9378042E-02  (-0.9969643E-02)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7428069 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7885
  2.1178  2.1178  1.7268  1.7268  1.5727  1.5727  1.1918  1.1918  1.1275  1.1275
  1.0623  0.9860  0.8762  0.8762  0.7639  0.7639  0.5896  0.5896  0.5646  0.5646
  0.4849  0.4849  0.2037  0.3893  0.3893  0.2539  0.3695  0.3695  0.2866  0.4791
  0.4791  0.3691  0.3691  0.3832  0.3832  0.3708  0.3708  0.4173

  free energy =  -0.143309107222E+04  energy without entropy=  -0.143307580310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4687(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0638
    SETDIJ:  cpu time    0.0256: real time    0.0272
     EDDAV:  cpu time    3.3200: real time    3.3203
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4531: real time    3.4810

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.3878926E-03  (-0.5253183E-03)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7425376 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1136  2.1136  1.7339  1.7339  1.4883  1.4883  1.5737  1.1586  1.1586  1.0713
  1.0713  0.9810  0.8962  0.8962  0.8025  0.8025  0.5860  0.5860  0.5865  0.5865
  0.4796  0.4796  0.2090  0.3890  0.3890  0.3515  0.3515  0.2504  0.2910  0.3504
  0.3504  0.5095  0.4829  0.3563  0.3563  0.4377  0.4377  0.4047  0.4047

  free energy =  -0.143309146012E+04  energy without entropy=  -0.143307625981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4687(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0635
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2451: real time    2.2453
       DOS:  cpu time    0.0018: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3087: real time    2.3365

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3201523E-04  (-0.5421910E-04)
 number of electron     896.0000467 magnetization 
 augmentation part      199.7425376 magnetization 

  free energy =  -0.143309149213E+04  energy without entropy=  -0.143307630336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0608: real time    0.0608
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5684: real time    0.5686
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0419: real time    0.0430
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17217.36356-17099.04535-16946.85184  -204.15840  -364.71896  -163.29899
  Hartree  2545.79472  2651.75964  2754.31588  -151.50240  -320.67126  -142.66756
  E(xc)   -3993.09170 -3993.82432 -3993.87842    -2.26153    -1.09285     0.20120
  Local    2376.99508  2157.18022  1905.20567   352.94804   686.26135   300.08788
  n-local -2674.40303 -2674.40303 -2674.40303     0.00000     0.00000     0.00000
  augment  1409.19016  1409.19016  1409.19016     0.00000     0.00000     0.00000
  Kinetic 10509.52007 10516.80117 10501.40940     4.87661    -4.27483     6.86551
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.98974    -7.97299   -20.64366    -0.09769    -4.49654     1.18805
  in kB     -13.48952    -5.66368   -14.66440    -0.06940    -3.19416     0.84394
  external pressure =      -11.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      7.51 kB
  Total+kin.     2.477      14.082       5.976      -2.377      -2.275       2.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.09149213 eV

  energy  without entropy=    -1433.07630336  energy(sigma->0) =    -1433.08642921
 
 d Force = 0.4701268E+00[ 0.334E+00, 0.607E+00]  d Energy = 0.4698042E+00 0.323E-03
 d Force = 0.1090712E+02[ 0.854E+01, 0.133E+02]  d Ewald  = 0.1090658E+02 0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.2320


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.091492  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.692805 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5279: real time    0.6951
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4644.42       4557.23

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.4281: real time   15.9403


--------------------------------------- Iteration   4688(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0661
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7530: real time    3.7533
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8804: real time    3.9093

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4839422E+00  (-0.5842709E-02)
 number of electron     896.0000444 magnetization 
 augmentation part      199.7303515 magnetization 

  free energy =  -0.143357540231E+04  energy without entropy=  -0.143356591490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4688(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0709
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6448: real time    3.6452
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7770: real time    3.8115

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9921476E-02  (-0.1048590E-01)
 number of electron     896.0000443 magnetization 
 augmentation part      199.7256410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0427  2.0427  1.7093  1.7093  1.6629  1.6629  1.2564  1.2564  0.9955  0.9955
  0.9771  0.7514  0.7514  0.6828  0.6828  0.5943  0.5943  0.4950  0.4950  0.1769
  0.4441  0.4441  0.4896  0.4896  0.3546  0.3546  0.2806  0.4905  0.4589  0.3891
  0.3891  0.3272  0.3658  0.3658  0.4081  0.3785

  free energy =  -0.143358532378E+04  energy without entropy=  -0.143357562757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4688(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0579: real time    0.1044
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.2632: real time    3.2636
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4158: real time    3.4644

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.4183174E-03  (-0.5507140E-03)
 number of electron     896.0000443 magnetization 
 augmentation part      199.7261021 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0389  2.0389  1.7210  1.7210  1.6907  1.6907  1.2984  1.2984  1.0377  0.9874
  0.9874  0.7692  0.7692  0.7492  0.5222  0.5222  0.5867  0.5867  0.6183  0.1978
  0.3909  0.3909  0.4537  0.4537  0.4887  0.4887  0.4969  0.3525  0.3525  0.2787
  0.3804  0.3804  0.3214  0.3640  0.3917  0.3917  0.4041

  free energy =  -0.143358574210E+04  energy without entropy=  -0.143357609512E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4688(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0768
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.2020: real time    2.2023
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2679: real time    2.3060

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4114524E-04  (-0.5871771E-04)
 number of electron     896.0000443 magnetization 
 augmentation part      199.7261021 magnetization 

  free energy =  -0.143358578324E+04  energy without entropy=  -0.143357604556E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5578: real time    0.5579
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17223.82812-17116.62992-16933.49773  -209.90340  -355.81907  -157.57717
  Hartree  2536.15347  2641.98753  2763.80999  -156.67747  -315.21952  -138.04836
  E(xc)   -3992.73133 -3993.38477 -3993.44085    -2.34420    -1.09889     0.20374
  Local    2392.56141  2183.08378  1880.59357   363.93773   672.35429   289.73120
  n-local -2673.33813 -2673.33813 -2673.33813     0.00000     0.00000     0.00000
  augment  1409.31982  1409.31982  1409.31982     0.00000     0.00000     0.00000
  Kinetic 10507.39098 10514.61991 10500.69628     4.81333    -4.39696     7.17498
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.10336    -9.97324   -21.48852    -0.17401    -4.18016     1.48439
  in kB     -14.28059    -7.08458   -15.26454    -0.12361    -2.96941     1.05445
  external pressure =      -12.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      6.58 kB
  Total+kin.     1.752      12.712       5.278      -2.634      -2.101       3.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.58578324 eV

  energy  without entropy=    -1433.57604556  energy(sigma->0) =    -1433.58253735
 
 d Force = 0.4945878E+00[ 0.356E+00, 0.633E+00]  d Energy = 0.4942911E+00 0.297E-03
 d Force = 0.1069576E+02[ 0.829E+01, 0.131E+02]  d Ewald  = 0.1069525E+02 0.507E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1319


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9938
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.585783  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.187096 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5398: real time    0.6467
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36851.62 KBytes
  max/ min on nodes  :       4642.45       4558.78

    ORTHCH:  cpu time    0.2513: real time    0.2514
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.2875: real time   15.6620


--------------------------------------- Iteration   4689(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0738
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6813: real time    3.6827
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0617
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8483

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4984359E+00  (-0.4809331E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7119215 magnetization 

  free energy =  -0.143408417802E+04  energy without entropy=  -0.143407766107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4689(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0993
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6629: real time    3.6631
       DOS:  cpu time    0.0023: real time    0.0041
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7918: real time    3.8606

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8480902E-02  (-0.9011972E-02)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7091022 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.0489  2.0489  1.7803  1.7803  1.7027  1.7027  1.2633  1.2633  1.0188  1.0188
  0.9453  0.9453  0.7509  0.7509  0.8193  0.8193  0.6069  0.6069  0.4685  0.4685
  0.2254  0.4353  0.4353  0.4705  0.4705  0.4940  0.4824  0.4824  0.3527  0.3527
  0.2780  0.3368  0.3368  0.3247  0.3714  0.3714  0.3944  0.3944  0.3839

  free energy =  -0.143409265893E+04  energy without entropy=  -0.143408630940E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4689(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0803
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3601: real time    3.3604
       DOS:  cpu time    0.0019: real time    0.0061
    CHARGE:  cpu time    0.0587: real time    0.0609
    MIXING:  cpu time    0.0080: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    3.4880: real time    3.5484

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3455636E-03  (-0.4695573E-03)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7098377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.0260  2.0260  1.8210  1.8210  1.5071  1.2817  1.0904  1.0904  1.1105  0.8023
  0.8023  0.7825  0.7825  0.6859  0.6859  0.5177  0.5177  0.5926  0.5926  0.4501
  0.4501  0.2445  0.3619  0.3619  0.2852  0.2852  0.4868  0.4868  0.3706  0.3706
  0.4455  0.4455  0.4596  0.3448  0.3866

  free energy =  -0.143409300449E+04  energy without entropy=  -0.143408671583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4689(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.1149
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1805: real time    2.1820
       DOS:  cpu time    0.0018: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2420: real time    2.3233

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2814968E-04  (-0.5399421E-04)
 number of electron     896.0000362 magnetization 
 augmentation part      199.7098377 magnetization 

  free energy =  -0.143409303264E+04  energy without entropy=  -0.143408657532E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5629: real time    0.5631
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0417: real time    0.0420
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17229.58814-17133.02131-16921.62852  -215.68329  -347.57053  -152.16518
  Hartree  2527.16748  2633.01114  2772.51084  -161.86323  -310.11749  -133.74126
  E(xc)   -3992.35543 -3992.92737 -3992.96168    -2.40425    -1.10867     0.20323
  Local    2406.71533  2207.01576  1858.27421   374.91166   659.45489   280.11394
  n-local -2672.26363 -2672.26363 -2672.26363     0.00000     0.00000     0.00000
  augment  1409.44252  1409.44252  1409.44252     0.00000     0.00000     0.00000
  Kinetic 10505.30931 10512.23972 10499.88489     4.76603    -4.49761     7.46928
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.20403   -12.13464   -22.37284    -0.27308    -3.83941     1.88001
  in kB     -15.06246    -8.61994   -15.89273    -0.19398    -2.72736     1.33548
  external pressure =      -13.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      5.60 kB
  Total+kin.     1.055      11.234       4.520      -2.888      -1.930       3.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.09303264 eV

  energy  without entropy=    -1434.08657532  energy(sigma->0) =    -1434.09088020
 
 d Force = 0.5075396E+00[ 0.367E+00, 0.648E+00]  d Energy = 0.5072494E+00 0.290E-03
 d Force = 0.1028237E+02[ 0.785E+01, 0.127E+02]  d Ewald  = 0.1028190E+02 0.477E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1375


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9936
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.093033  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.694345 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5379: real time    0.6436
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4642.88       4558.78

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.3608: real time   15.9028


--------------------------------------- Iteration   4690(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0807
    SETDIJ:  cpu time    0.0256: real time    0.0259
     EDDAV:  cpu time    3.7384: real time    3.7388
       DOS:  cpu time    0.0023: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8688: real time    3.9111

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4994586E+00  (-0.5448532E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6966031 magnetization 

  free energy =  -0.143459246305E+04  energy without entropy=  -0.143458706533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4690(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0787
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7106: real time    3.7109
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8858

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9199456E-02  (-0.9720069E-02)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6935286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.0092  2.0092  1.8430  1.8430  1.5610  1.2353  1.2353  1.1805  1.0768  0.8282
  0.8282  0.8769  0.8769  0.6652  0.6652  0.8016  0.4840  0.4840  0.6009  0.6009
  0.5433  0.2411  0.3561  0.3561  0.4498  0.4498  0.2754  0.4191  0.4191  0.3201
  0.3358  0.3358  0.3749  0.3749  0.4560  0.4560  0.4162

  free energy =  -0.143460166251E+04  energy without entropy=  -0.143459618818E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4690(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0749
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3805: real time    3.3823
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5108: real time    3.5520

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3783541E-03  (-0.4923544E-03)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6939611 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7681
  1.9951  1.9951  1.8993  1.8993  1.5554  1.2452  1.2452  1.1381  1.1381  0.8524
  0.8524  0.9824  0.6625  0.6625  0.8492  0.8492  0.5802  0.5802  0.6184  0.6184
  0.4289  0.4289  0.2321  0.5037  0.5037  0.4543  0.4543  0.3507  0.3507  0.2747
  0.4000  0.4000  0.3165  0.3737  0.3737  0.3517  0.3517  0.4204

  free energy =  -0.143460204086E+04  energy without entropy=  -0.143459642885E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4690(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2086: real time    2.2089
       DOS:  cpu time    0.0018: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.2753: real time    2.3079

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3075443E-04  (-0.5175124E-04)
 number of electron     896.0000269 magnetization 
 augmentation part      199.6939611 magnetization 

  free energy =  -0.143460207161E+04  energy without entropy=  -0.143459655656E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17234.70019-17147.98208-16911.24584  -221.43844  -340.11494  -147.14419
  Hartree  2518.48784  2625.18599  2780.47590  -166.82204  -305.41270  -130.01772
  E(xc)   -3991.97122 -3992.46348 -3992.45050    -2.44385    -1.12379     0.19909
  Local    2419.87339  2228.41437  1838.20298   385.53160   647.73915   271.56211
  n-local -2671.23861 -2671.23861 -2671.23861     0.00000     0.00000     0.00000
  augment  1409.54272  1409.54272  1409.54272     0.00000     0.00000     0.00000
  Kinetic 10503.34766 10509.73030 10499.01205     4.72735    -4.57271     7.73626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.28987   -14.44227   -23.33278    -0.44538    -3.48499     2.33555
  in kB     -15.83379   -10.25918   -16.57463    -0.31638    -2.47559     1.65908
  external pressure =      -14.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      4.57 kB
  Total+kin.     0.382       9.660       3.679      -3.170      -1.770       3.831


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.60207161 eV

  energy  without entropy=    -1434.59655656  energy(sigma->0) =    -1434.60023326
 
 d Force = 0.5093906E+00[ 0.367E+00, 0.652E+00]  d Energy = 0.5090390E+00 0.352E-03
 d Force = 0.9690943E+01[ 0.724E+01, 0.121E+02]  d Ewald  = 0.9690455E+01 0.488E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1180


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9936
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.602072  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.203384 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5416: real time    0.6581
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36851.20 KBytes
  max/ min on nodes  :       4641.61       4559.62

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.986
     LOOP+:  cpu time   15.4637: real time   15.8752


--------------------------------------- Iteration   4691(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1356
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7295: real time    3.7298
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8571: real time    3.9559

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4932429E+00  (-0.4227172E-02)
 number of electron     896.0000179 magnetization 
 augmentation part      199.6810481 magnetization 

  free energy =  -0.143509528375E+04  energy without entropy=  -0.143508844205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4691(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0862
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6701: real time    3.6708
       DOS:  cpu time    0.0019: real time    0.0060
    CHARGE:  cpu time    0.0588: real time    0.0601
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8232: real time    3.8577

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6883300E-02  (-0.7484748E-02)
 number of electron     896.0000179 magnetization 
 augmentation part      199.6753615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  1.9657  1.9657  1.8479  1.8479  1.3441  1.3441  1.2519  1.0576  1.0576  0.7928
  0.7928  0.9077  0.9077  0.6793  0.6793  0.6504  0.6504  0.4313  0.4313  0.2196
  0.5197  0.5197  0.3443  0.3443  0.4243  0.4243  0.4791  0.4378  0.4378  0.3178
  0.3646  0.3646  0.3375  0.4244  0.3987

  free energy =  -0.143510216705E+04  energy without entropy=  -0.143509557798E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4691(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0742
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3726: real time    3.3743
       DOS:  cpu time    0.0021: real time    0.0417
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5027: real time    3.5842

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2845849E-03  (-0.4038152E-03)
 number of electron     896.0000179 magnetization 
 augmentation part      199.6768370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  1.9831  1.9831  1.8421  1.8421  1.3814  1.3814  1.3112  0.9724  0.9724  1.0194
  1.0194  0.7814  0.7814  0.6868  0.6868  0.6067  0.6067  0.6708  0.6437  0.2133
  0.4592  0.4592  0.4338  0.4338  0.3183  0.3183  0.4244  0.4244  0.3212  0.3389
  0.4039  0.4039  0.4466  0.4466  0.4186  0.3870

  free energy =  -0.143510245163E+04  energy without entropy=  -0.143509540761E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4691(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0795
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.1841: real time    2.1843
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2458: real time    2.2885

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1590665E-04  (-0.4637234E-04)
 number of electron     896.0000179 magnetization 
 augmentation part      199.6768370 magnetization 

  free energy =  -0.143510246754E+04  energy without entropy=  -0.143509568511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5640: real time    0.5644
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0642: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17239.22384-17161.30687-16902.34526  -227.09631  -333.57468  -142.56931
  Hartree  2510.37963  2618.60662  2787.33026  -171.73396  -301.06562  -126.58697
  E(xc)   -3991.58854 -3992.00413 -3991.92212    -2.45790    -1.13835     0.19574
  Local    2431.85171  2247.01965  1820.81815   395.98942   637.31320   263.84116
  n-local -2670.28936 -2670.28936 -2670.28936     0.00000     0.00000     0.00000
  augment  1409.60659  1409.60659  1409.60659     0.00000     0.00000     0.00000
  Kinetic 10501.50899 10507.12402 10498.08890     4.64450    -4.67449     7.93653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.38629   -16.87496   -24.34432    -0.65425    -3.13994     2.81715
  in kB     -16.61264   -11.98726   -17.29318    -0.46476    -2.23048     2.00118
  external pressure =      -15.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      3.50 kB
  Total+kin.    -0.287       8.004       2.775      -3.452      -1.636       4.184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.10246754 eV

  energy  without entropy=    -1435.09568511  energy(sigma->0) =    -1435.10020673
 
 d Force = 0.5007687E+00[ 0.356E+00, 0.645E+00]  d Energy = 0.5003959E+00 0.373E-03
 d Force = 0.8948408E+01[ 0.648E+01, 0.114E+02]  d Ewald  = 0.8947941E+01 0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1208


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9937
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.102468  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.703780 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5355: real time    0.6515
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4641.61       4561.59

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.4037: real time   15.9067


--------------------------------------- Iteration   4692(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0709
    SETDIJ:  cpu time    0.0251: real time    0.0254
     EDDAV:  cpu time    3.7167: real time    3.7180
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8462: real time    3.8788

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.4738090E+00  (-0.4264686E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6627075 magnetization 

  free energy =  -0.143557626059E+04  energy without entropy=  -0.143556615696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4692(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0734
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6813: real time    3.6816
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8524

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7593751E-02  (-0.8180337E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6578515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7859
  2.0136  2.0136  1.9080  1.9080  1.6512  1.3948  1.3948  1.1492  1.1492  0.9869
  0.9869  0.8207  0.8207  0.7689  0.7689  0.6326  0.6326  0.6796  0.6796  0.2028
  0.4287  0.4287  0.4935  0.4935  0.3415  0.3415  0.4186  0.4186  0.3099  0.4541
  0.4541  0.4098  0.4098  0.4322  0.3608  0.3608  0.3897  0.3549

  free energy =  -0.143558385434E+04  energy without entropy=  -0.143557417695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4692(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0873
    SETDIJ:  cpu time    0.0260: real time    0.0265
     EDDAV:  cpu time    3.4171: real time    3.4175
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0603
    MIXING:  cpu time    0.0081: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5609: real time    3.6009

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3120879E-03  (-0.4500251E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6599962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.0450  2.0450  2.0102  1.8819  1.6725  1.3895  1.3895  1.1026  1.1026  1.0238
  1.0238  0.7852  0.7852  0.7582  0.7582  0.6310  0.6310  0.6989  0.6989  0.2017
  0.4826  0.4826  0.5017  0.5017  0.4265  0.4265  0.4848  0.4848  0.4081  0.4081
  0.3030  0.3323  0.3323  0.4077  0.4077  0.3436  0.3586  0.3953  0.3953

  free energy =  -0.143558416643E+04  energy without entropy=  -0.143557424713E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4692(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0716
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1810: real time    2.1812
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2447: real time    2.2809

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2127487E-04  (-0.4604763E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6599962 magnetization 

  free energy =  -0.143558418770E+04  energy without entropy=  -0.143557434095E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5628: real time    0.5699
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17243.21780-17172.82738-16894.91519  -232.57081  -328.05099  -138.47139
  Hartree  2503.14755  2612.79239  2793.44684  -176.18798  -297.46709  -123.74097
  E(xc)   -3991.20788 -3991.55915 -3991.38270    -2.44375    -1.15847     0.19623
  Local    2442.39511  2263.13314  1805.71566   405.78290   628.66871   257.24471
  n-local -2669.42250 -2669.42250 -2669.42250     0.00000     0.00000     0.00000
  augment  1409.65354  1409.65354  1409.65354     0.00000     0.00000     0.00000
  Kinetic 10499.79267 10504.54819 10497.16162     4.48049    -4.79948     8.04365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.49078   -19.31325   -25.37421    -0.93916    -2.80732     3.27223
  in kB     -17.39723   -13.71932   -18.02477    -0.66714    -1.99420     2.32446
  external pressure =      -16.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      2.41 kB
  Total+kin.    -0.954       6.352       1.835      -3.757      -1.530       4.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.58418770 eV

  energy  without entropy=    -1435.57434095  energy(sigma->0) =    -1435.58090545
 
 d Force = 0.4823549E+00[ 0.336E+00, 0.628E+00]  d Energy = 0.4817202E+00 0.635E-03
 d Force = 0.8084621E+01[ 0.560E+01, 0.106E+02]  d Ewald  = 0.8084185E+01 0.436E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1090


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9939
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.584188  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.185500 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5460: real time    0.6096
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36867.09 KBytes
  max/ min on nodes  :       4642.45       4566.09

    ORTHCH:  cpu time    0.2577: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.984 BETA=-0.987
     LOOP+:  cpu time   15.4427: real time   15.7819


--------------------------------------- Iteration   4693(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0255
     EDDAV:  cpu time    3.7388: real time    3.7394
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8686: real time    3.9016

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4464927E+00  (-0.4028660E-02)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6454208 magnetization 

  free energy =  -0.143603065914E+04  energy without entropy=  -0.143601696078E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4693(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0742
    SETDIJ:  cpu time    0.0259: real time    0.0264
     EDDAV:  cpu time    3.7036: real time    3.7042
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8342: real time    3.8734

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7657848E-02  (-0.8280301E-02)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6449204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7770
  2.1403  2.0386  1.8758  1.8758  1.5215  1.2939  1.2939  1.0836  1.0836  0.9807
  0.9807  0.6170  0.6170  0.7188  0.7188  0.7305  0.7305  0.4753  0.4753  0.2322
  0.5040  0.5040  0.3981  0.3981  0.3046  0.3046  0.4969  0.4969  0.3985  0.3985
  0.3593  0.3593  0.4165  0.4165  0.3666  0.3666

  free energy =  -0.143603831699E+04  energy without entropy=  -0.143602447296E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4693(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0669
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3143: real time    3.3146
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4448: real time    3.4766

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2742369E-03  (-0.4397631E-03)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6454379 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1713  2.0221  1.9026  1.9026  1.4798  1.3031  1.3031  1.0846  1.0846  0.9718
  0.9718  0.8655  0.8655  0.6300  0.6300  0.6814  0.6814  0.5692  0.5692  0.4673
  0.4673  0.2265  0.5212  0.3910  0.3910  0.2992  0.2992  0.4186  0.4186  0.4397
  0.4397  0.3605  0.3605  0.4091  0.3611  0.3611  0.3625

  free energy =  -0.143603859123E+04  energy without entropy=  -0.143602483136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4693(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0735
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2112: real time    2.2114
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2837: real time    2.3126

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2423268E-04  (-0.5011247E-04)
 number of electron     896.0000324 magnetization 
 augmentation part      199.6454379 magnetization 

  free energy =  -0.143603861546E+04  energy without entropy=  -0.143602473109E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0655: real time    0.0656
    FORHAR:  cpu time    0.0423: real time    0.0424
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.73882-17182.41699-16888.93445  -237.76749  -323.62556  -134.85650
  Hartree  2496.12622  2608.67273  2798.61228  -180.41420  -294.47683  -121.28082
  E(xc)   -3990.82392 -3991.12387 -3990.82830    -2.40791    -1.18375     0.20196
  Local    2452.36658  2275.74695  1793.15208   415.06171   621.74233   251.56408
  n-local -2668.71151 -2668.71151 -2668.71151     0.00000     0.00000     0.00000
  augment  1409.72216  1409.72216  1409.72216     0.00000     0.00000     0.00000
  Kinetic 10498.24774 10502.04467 10496.27285     4.24851    -4.96298     8.05215
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.44302   -21.69733   -26.34636    -1.27938    -2.50680     3.68087
  in kB     -18.07366   -15.41288   -18.71535    -0.90882    -1.78072     2.61474
  external pressure =      -17.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      1.38 kB
  Total+kin.    -1.508       4.745       0.917      -4.071      -1.464       4.703


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.03861546 eV

  energy  without entropy=    -1436.02473109  energy(sigma->0) =    -1436.03398733
 
 d Force = 0.4552155E+00[ 0.308E+00, 0.602E+00]  d Energy = 0.4544278E+00 0.788E-03
 d Force = 0.7130092E+01[ 0.464E+01, 0.962E+01]  d Ewald  = 0.7129699E+01 0.393E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1060


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9943
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.038615  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.639928 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5443: real time    0.6058
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4638.94       4569.61

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.985 BETA=-0.988
     LOOP+:  cpu time   15.4187: real time   15.6995


--------------------------------------- Iteration   4694(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0668
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7176: real time    3.7179
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8494: real time    3.8753

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.4099424E+00  (-0.4710478E-02)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6359950 magnetization 

  free energy =  -0.143644853361E+04  energy without entropy=  -0.143643007964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4694(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0698
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6938: real time    3.6942
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8265: real time    3.8606

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9340241E-02  (-0.9899269E-02)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6318954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1807  2.0176  1.9037  1.9037  1.4793  1.2280  1.2280  1.0857  1.0857  0.9994
  0.9994  1.0406  1.0406  0.7193  0.7193  0.5970  0.5970  0.6935  0.6935  0.4831
  0.4831  0.5541  0.2398  0.4517  0.4517  0.3709  0.3709  0.4146  0.4146  0.3392
  0.3392  0.4818  0.3214  0.3214  0.4377  0.4129  0.4129  0.3806  0.3806

  free energy =  -0.143645787385E+04  energy without entropy=  -0.143643926075E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4694(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0747
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3549: real time    3.3553
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4863: real time    3.5259

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3508314E-03  (-0.5201619E-03)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6323482 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.1302  2.1302  1.8929  1.3454  1.3454  1.0487  1.0487  1.1172  1.1172  0.9940
  0.9940  0.6459  0.6459  0.7657  0.6166  0.6166  0.4501  0.4501  0.6232  0.5105
  0.5105  0.2508  0.5193  0.5193  0.4014  0.4014  0.4286  0.4286  0.3494  0.3494
  0.4525  0.4525  0.4057  0.3430  0.3622

  free energy =  -0.143645822468E+04  energy without entropy=  -0.143643988212E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4694(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0694
    SETDIJ:  cpu time    0.0243: real time    0.0246
     EDDAV:  cpu time    2.2957: real time    2.2959
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3586: real time    2.3918

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3461110E-04  (-0.5541871E-04)
 number of electron     896.0000470 magnetization 
 augmentation part      199.6323482 magnetization 

  free energy =  -0.143645825929E+04  energy without entropy=  -0.143643990069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5617: real time    0.5620
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.84227-17189.99158-16884.37482  -242.58906  -320.36168  -131.71236
  Hartree  2490.04606  2605.34143  2803.00174  -184.29365  -292.62812  -119.20751
  E(xc)   -3990.44104 -3990.70180 -3990.26639    -2.34684    -1.21252     0.21190
  Local    2460.99253  2285.66927  1782.89323   423.61000   617.21575   246.76883
  n-local -2668.14105 -2668.14105 -2668.14105     0.00000     0.00000     0.00000
  augment  1409.79198  1409.79198  1409.79198     0.00000     0.00000     0.00000
  Kinetic 10496.85955 10499.70554 10495.44599     3.91749    -5.18555     7.96760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.36572   -23.95770   -27.28081    -1.70206    -2.17212     4.02846
  in kB     -18.72910   -17.01855   -19.37915    -1.20907    -1.54298     2.86165
  external pressure =      -18.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      0.40 kB
  Total+kin.    -2.039       3.234       0.012      -4.409      -1.388       4.852


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.45825929 eV

  energy  without entropy=    -1436.43990069  energy(sigma->0) =    -1436.45213976
 
 d Force = 0.4203105E+00[ 0.272E+00, 0.569E+00]  d Energy = 0.4196438E+00 0.667E-03
 d Force = 0.6118795E+01[ 0.364E+01, 0.860E+01]  d Ewald  = 0.6118460E+01 0.335E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9947
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.458259  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.059572 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5414: real time    0.6119
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4635.14       4573.97

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5352: real time   15.8594


--------------------------------------- Iteration   4695(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1091
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7544: real time    3.7548
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8834: real time    3.9536

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3705839E+00  (-0.4425726E-02)
 number of electron     896.0000504 magnetization 
 augmentation part      199.6232377 magnetization 

  free energy =  -0.143682880856E+04  energy without entropy=  -0.143680544441E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4695(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6734: real time    3.6737
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8127: real time    3.8372

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8194753E-02  (-0.8890817E-02)
 number of electron     896.0000504 magnetization 
 augmentation part      199.6194400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7723
  2.1430  2.1430  1.9029  1.2952  1.2952  1.2995  1.1748  1.0750  1.0750  0.9803
  0.9803  0.8974  0.8974  0.7086  0.7086  0.5782  0.5782  0.6576  0.6576  0.5406
  0.5406  0.2487  0.2775  0.4764  0.4764  0.5122  0.5122  0.3737  0.3737  0.3624
  0.3624  0.4013  0.4013  0.3837  0.4383  0.4231  0.4231

  free energy =  -0.143683700332E+04  energy without entropy=  -0.143681373036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4695(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0708
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4940: real time    3.4943
       DOS:  cpu time    0.0018: real time    0.0029
    CHARGE:  cpu time    0.0590: real time    0.0598
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6242: real time    3.6613

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3563564E-03  (-0.5396894E-03)
 number of electron     896.0000504 magnetization 
 augmentation part      199.6196205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7741
  2.1805  2.1805  1.8518  1.3197  1.3197  1.3050  1.0889  1.0889  1.1861  0.7487
  0.7487  0.9606  0.9606  0.9446  0.9446  0.5802  0.5802  0.7281  0.7281  0.5433
  0.5433  0.2418  0.5519  0.5519  0.4636  0.4636  0.2841  0.3637  0.3637  0.4013
  0.4013  0.3585  0.3585  0.4421  0.4421  0.4062  0.4062  0.3837

  free energy =  -0.143683735967E+04  energy without entropy=  -0.143681419623E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4695(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0585: real time    0.0898
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.2817: real time    2.2819
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3679: real time    2.3998

 eigenvalue-minimisations  :   944
 total energy-change (2. order) : 0.9236683E-06  (-0.6639101E-04)
 number of electron     896.0000504 magnetization 
 augmentation part      199.6196205 magnetization 

  free energy =  -0.143683735875E+04  energy without entropy=  -0.143681413606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5572: real time    0.5575
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0421: real time    0.0423
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.57773-17195.51234-16881.20053  -246.93918  -318.30577  -129.00987
  Hartree  2484.73157  2602.95231  2806.28276  -187.94006  -291.65475  -117.43757
  E(xc)   -3990.06885 -3990.31411 -3989.71322    -2.26189    -1.24435     0.22533
  Local    2468.55438  2292.67788  1775.25231   431.49532   614.82923   242.68748
  n-local -2667.71172 -2667.71172 -2667.71172     0.00000     0.00000     0.00000
  augment  1409.84641  1409.84641  1409.84641     0.00000     0.00000     0.00000
  Kinetic 10495.56307 10497.54389 10494.67647     3.49038    -5.45541     7.79921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.29434   -26.14915   -28.19899    -2.15543    -1.83106     4.26458
  in kB     -19.38876   -18.57527   -20.03138    -1.53113    -1.30071     3.02938
  external pressure =      -19.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =     -0.56 kB
  Total+kin.    -2.575       1.777      -0.892      -4.735      -1.320       4.893


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83735875 eV

  energy  without entropy=    -1436.81413606  energy(sigma->0) =    -1436.82961785
 
 d Force = 0.3793665E+00[ 0.230E+00, 0.528E+00]  d Energy = 0.3790995E+00 0.267E-03
 d Force = 0.5081984E+01[ 0.261E+01, 0.755E+01]  d Ewald  = 0.5081757E+01 0.227E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9952
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.837359  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.438671 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5324: real time    0.5900
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4632.89       4575.23

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.6414: real time   15.9480


--------------------------------------- Iteration   4696(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0663
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7386: real time    3.7390
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8674: real time    3.8947

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3261863E+00  (-0.4263411E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.6096545 magnetization 

  free energy =  -0.143716354597E+04  energy without entropy=  -0.143713505915E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4696(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.1140
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6644: real time    3.6647
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    3.8731

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7794544E-02  (-0.8457592E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.6061036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7747
  2.0981  2.0981  1.7651  1.3700  1.3700  1.3013  1.3013  1.0482  1.0482  1.0896
  0.8868  0.8868  0.7901  0.7901  0.6010  0.6010  0.5471  0.5471  0.4318  0.4318
  0.2281  0.5819  0.5819  0.3558  0.3558  0.3248  0.3248  0.4411  0.4411  0.3496
  0.3496  0.4443  0.4443  0.4444  0.4444

  free energy =  -0.143717134052E+04  energy without entropy=  -0.143714318140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4696(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0746
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    3.4334: real time    3.4337
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5732: real time    3.6023

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2914714E-03  (-0.5303696E-03)
 number of electron     896.0000386 magnetization 
 augmentation part      199.6079028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7749
  2.1063  2.1063  1.6660  1.6660  1.3719  1.3131  1.3131  1.0225  1.0225  1.0175
  1.0175  0.8601  0.8601  0.6082  0.6082  0.7718  0.5368  0.5368  0.6171  0.6171
  0.4319  0.4319  0.2287  0.4729  0.4729  0.3591  0.3591  0.4022  0.4022  0.3557
  0.3557  0.3336  0.4492  0.3984  0.3984  0.4049

  free energy =  -0.143717163199E+04  energy without entropy=  -0.143714336569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4696(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0701
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3139: real time    2.3140
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3757: real time    2.4116

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.9227988E-05  (-0.6983846E-04)
 number of electron     896.0000386 magnetization 
 augmentation part      199.6079028 magnetization 

  free energy =  -0.143717164121E+04  energy without entropy=  -0.143714336529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5666: real time    0.5668
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17254.98734-17198.98356-16879.36970  -250.72644  -317.48754  -126.70598
  Hartree  2479.41899  2602.57168  2808.86732  -190.89048  -291.56941  -116.05321
  E(xc)   -3989.72410 -3989.98266 -3989.18842    -2.15080    -1.28253     0.24721
  Local    2475.94948  2295.69859  1769.81560   438.17741   614.59292   239.37602
  n-local -2667.39802 -2667.39802 -2667.39802     0.00000     0.00000     0.00000
  augment  1409.86388  1409.86388  1409.86388     0.00000     0.00000     0.00000
  Kinetic 10494.32472 10495.57822 10493.93386     2.97826    -5.77302     7.54151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.18386   -28.28335   -29.10696    -2.61205    -1.51957     4.40555
  in kB     -20.02064   -20.09131   -20.67637    -1.85549    -1.07944     3.12952
  external pressure =      -20.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -1.50 kB
  Total+kin.    -3.086       0.366      -1.794      -5.029      -1.284       4.845


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.17164121 eV

  energy  without entropy=    -1437.14336529  energy(sigma->0) =    -1437.16221591
 
 d Force = 0.3343958E+00[ 0.185E+00, 0.484E+00]  d Energy = 0.3342825E+00 0.113E-03
 d Force = 0.4049741E+01[ 0.159E+01, 0.651E+01]  d Ewald  = 0.4049650E+01 0.903E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.171641  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.772954 eV

  maximum distance moved by ions :      0.29E-02

    WAVPRE:  cpu time    0.5462: real time    0.6033
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4635.70       4573.55

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.5921: real time   15.8933


--------------------------------------- Iteration   4697(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0748
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6973: real time    3.6977
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8270: real time    3.8615

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2798386E+00  (-0.3711183E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5979498 magnetization 

  free energy =  -0.143745147063E+04  energy without entropy=  -0.143741723324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4697(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0712
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.7108: real time    3.7112
       DOS:  cpu time    0.0019: real time    0.0036
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8414: real time    3.8783

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6534429E-02  (-0.7338032E-02)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5932905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7861
  2.0737  2.0737  1.6465  1.6465  1.5925  1.5925  1.3810  1.1492  1.1492  1.0547
  0.9544  0.9544  0.8672  0.8672  0.7322  0.7322  0.6100  0.6100  0.5176  0.5176
  0.4342  0.4342  0.2366  0.5585  0.3614  0.3614  0.4092  0.4092  0.4735  0.4735
  0.3179  0.3179  0.4055  0.4055  0.3334  0.4227  0.4227  0.3720

  free energy =  -0.143745800506E+04  energy without entropy=  -0.143742396345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4697(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0825
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3844: real time    3.3849
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5145: real time    3.5618

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2567514E-03  (-0.4425019E-03)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5952756 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.1392  2.1392  1.8502  1.8502  1.6628  1.3687  1.3687  1.1551  1.1551  1.0739
  0.8645  0.8645  0.9729  0.9729  0.8602  0.8602  0.5185  0.5185  0.5953  0.5953
  0.4334  0.4334  0.5561  0.2489  0.3600  0.3600  0.4401  0.4401  0.4625  0.4625
  0.3319  0.3319  0.4030  0.4030  0.4066  0.4066  0.3319  0.3624  0.4357

  free energy =  -0.143745826181E+04  energy without entropy=  -0.143742406576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4697(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0704
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2133: real time    2.2135
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2768: real time    2.3109

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.6080372E-06  (-0.5395623E-04)
 number of electron     896.0000150 magnetization 
 augmentation part      199.5952756 magnetization 

  free energy =  -0.143745826242E+04  energy without entropy=  -0.143742416069E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5531: real time    0.5534
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17257.11026-17200.44816-16878.83183  -253.86614  -317.91977  -124.74816
  Hartree  2474.65808  2603.07500  2810.96155  -193.38574  -292.23586  -114.96099
  E(xc)   -3989.40727 -3989.69240 -3988.69143    -2.01851    -1.32374     0.27684
  Local    2482.54948  2295.92175  1766.25214   443.80797   616.44035   236.70305
  n-local -2667.19044 -2667.19044 -2667.19044     0.00000     0.00000     0.00000
  augment  1409.84718  1409.84718  1409.84718     0.00000     0.00000     0.00000
  Kinetic 10493.22427 10493.82518 10493.28223     2.41402    -6.15648     7.21957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.06045   -30.29338   -30.00208    -3.04840    -1.19549     4.49031
  in kB     -20.64333   -21.51915   -21.31222    -2.16546    -0.84923     3.18973
  external pressure =      -21.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -2.41 kB
  Total+kin.    -3.593      -0.952      -2.689      -5.274      -1.246       4.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.45826242 eV

  energy  without entropy=    -1437.42416069  energy(sigma->0) =    -1437.44689517
 
 d Force = 0.2869102E+00[ 0.138E+00, 0.436E+00]  d Energy = 0.2866212E+00 0.289E-03
 d Force = 0.3049740E+01[ 0.611E+00, 0.549E+01]  d Ewald  = 0.3049800E+01-0.602E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1037


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.458262  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.059575 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5372: real time    0.5972
    FEWALD:  cpu time    0.0084: real time    0.0087

 real space projection operators:
  total allocation   :      36851.06 KBytes
  max/ min on nodes  :       4633.31       4578.05

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4030: real time   15.7317


--------------------------------------- Iteration   4698(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0959
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7413: real time    3.7416
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8715: real time    3.9273

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2314264E+00  (-0.3283470E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5855767 magnetization 

  free energy =  -0.143768968819E+04  energy without entropy=  -0.143764953117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4698(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0606: real time    0.0858
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6584: real time    3.6588
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8378

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6027546E-02  (-0.6945678E-02)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5866387 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.0644  2.0644  1.9350  1.9350  1.4843  1.3855  1.3855  1.1951  1.1951  1.0037
  1.0037  0.8205  0.8205  0.6836  0.6836  0.5820  0.5820  0.5913  0.5913  0.4564
  0.4564  0.2258  0.3635  0.3635  0.2682  0.5047  0.5047  0.4389  0.4389  0.3596
  0.3596  0.3344  0.3651  0.3651  0.4202  0.4066

  free energy =  -0.143769571574E+04  energy without entropy=  -0.143765522205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4698(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0656
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4159: real time    3.4162
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5532: real time    3.5768

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2489857E-03  (-0.4473565E-03)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5869539 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.0487  2.0487  2.0015  2.0015  1.4235  1.3831  1.3831  1.2073  1.2073  1.0189
  1.0189  0.8326  0.8326  0.7179  0.7179  0.5789  0.5789  0.6162  0.6162  0.4588
  0.4588  0.2171  0.3677  0.3677  0.3123  0.3123  0.4664  0.4664  0.4225  0.4225
  0.4468  0.4468  0.3437  0.3437  0.4199  0.3817  0.3817

  free energy =  -0.143769596472E+04  energy without entropy=  -0.143765556395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4698(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0896
    SETDIJ:  cpu time    0.0246: real time    0.0258
     EDDAV:  cpu time    2.1529: real time    2.1532
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2151: real time    2.2706

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.1544911E-04  (-0.5334140E-04)
 number of electron     895.9999884 magnetization 
 augmentation part      199.5869539 magnetization 

  free energy =  -0.143769598017E+04  energy without entropy=  -0.143765543355E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5541: real time    0.5543
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17258.97595-17199.99099-16879.52911  -256.28448  -319.59900  -123.07916
  Hartree  2470.38394  2604.59120  2812.24911  -195.38133  -293.99732  -114.08060
  E(xc)   -3989.09983 -3989.42726 -3988.19902    -1.86806    -1.36619     0.31221
  Local    2488.50561  2293.35365  1764.83985   448.21983   620.70458   234.47173
  n-local -2667.12187 -2667.12187 -2667.12187     0.00000     0.00000     0.00000
  augment  1409.85576  1409.85576  1409.85576     0.00000     0.00000     0.00000
  Kinetic 10492.26053 10492.33897 10492.71543     1.79641    -6.61311     6.86915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.82330   -32.03202   -30.82134    -3.51762    -0.87103     4.49334
  in kB     -21.18522   -22.75421   -21.89419    -2.49877    -0.61874     3.19188
  external pressure =      -21.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.21 kB
  Total+kin.    -4.026      -2.075      -3.527      -5.509      -1.212       4.566


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.69598017 eV

  energy  without entropy=    -1437.65543355  energy(sigma->0) =    -1437.68246463
 
 d Force = 0.2384721E+00[ 0.901E-01, 0.387E+00]  d Energy = 0.2377178E+00 0.754E-03
 d Force = 0.2106134E+01[-0.310E+00, 0.452E+01]  d Ewald  = 0.2106378E+01-0.244E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1210


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9970
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0063

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.695980  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.297293 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5262: real time    0.6052
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4632.05       4576.50

    ORTHCH:  cpu time    0.2592: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.3976: real time   15.7471


--------------------------------------- Iteration   4699(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0644
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6962: real time    3.6965
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0026: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    3.8275: real time    3.8532

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.1839675E+00  (-0.2689153E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5837931 magnetization 

  free energy =  -0.143787993222E+04  energy without entropy=  -0.143783171506E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4699(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0817
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6895: real time    3.6898
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8328: real time    3.8657

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5202223E-02  (-0.5880381E-02)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5790799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2301  2.2301  1.9474  1.9474  1.4249  1.3568  1.3568  1.2108  1.2108  1.0252
  1.0252  0.9389  0.9389  0.8180  0.8180  0.5744  0.5744  0.5779  0.5779  0.6051
  0.6051  0.5164  0.5164  0.2203  0.3636  0.3636  0.4506  0.4506  0.3021  0.3021
  0.3540  0.3540  0.4615  0.3410  0.4233  0.4233  0.3856  0.3856  0.3782

  free energy =  -0.143788513444E+04  energy without entropy=  -0.143783709757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4699(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0689
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3537: real time    3.3540
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4918: real time    3.5168

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.1883739E-03  (-0.3763407E-03)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5794956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7858
  2.1481  2.1481  2.0519  2.0174  1.3326  1.2854  1.2854  1.1200  0.9686  0.9686
  0.8115  0.8115  0.7712  0.7712  0.5907  0.5907  0.5776  0.5776  0.4773  0.4773
  0.4210  0.4210  0.5249  0.2424  0.4000  0.4000  0.2798  0.4476  0.4476  0.3249
  0.3249  0.3751  0.3751  0.3924  0.3433

  free energy =  -0.143788532282E+04  energy without entropy=  -0.143783777394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4699(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0746
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1383: real time    2.1385
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2109: real time    2.2405

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2000533E-04  (-0.4320978E-04)
 number of electron     895.9999779 magnetization 
 augmentation part      199.5794956 magnetization 

  free energy =  -0.143788534282E+04  energy without entropy=  -0.143783778217E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5537: real time    0.5540
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17260.60294-17197.73220-16881.40101  -257.92044  -322.50568  -121.63877
  Hartree  2466.66511  2606.92724  2812.71611  -196.66274  -297.05119  -113.42256
  E(xc)   -3988.81928 -3989.20334 -3987.73814    -1.69871    -1.41010     0.35252
  Local    2493.77382  2288.22474  1765.50173   451.16998   627.59026   232.63646
  n-local -2667.12041 -2667.12041 -2667.12041     0.00000     0.00000     0.00000
  augment  1409.84824  1409.84824  1409.84824     0.00000     0.00000     0.00000
  Kinetic 10491.41829 10491.08603 10492.22618     1.15373    -7.14851     6.51896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.46864   -33.60117   -31.59877    -3.95818    -0.52522     4.44660
  in kB     -21.64365   -23.86887   -22.44645    -2.81173    -0.37309     3.15868
  external pressure =      -22.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -3.93 kB
  Total+kin.    -4.384      -3.077      -4.327      -5.692      -1.165       4.352


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.88534282 eV

  energy  without entropy=    -1437.83778217  energy(sigma->0) =    -1437.86948927
 
 d Force = 0.1899517E+00[ 0.421E-01, 0.338E+00]  d Energy = 0.1893626E+00 0.589E-03
 d Force = 0.1239327E+01[-0.115E+01, 0.363E+01]  d Ewald  = 0.1239817E+01-0.490E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1139


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.885343  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.486655 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5434: real time    0.6622
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.02 KBytes
  max/ min on nodes  :       4633.88       4575.09

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3196: real time   15.6367


--------------------------------------- Iteration   4700(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0691
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7387: real time    3.7391
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8683: real time    3.8976

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1364962E+00  (-0.3162661E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.5733692 magnetization 

  free energy =  -0.143802181897E+04  energy without entropy=  -0.143796735812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4700(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0733
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6730: real time    3.6734
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8017: real time    3.8396

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5989803E-02  (-0.6589872E-02)
 number of electron     895.9999843 magnetization 
 augmentation part      199.5726773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.1542  2.1542  2.1096  1.9837  1.2969  1.2969  1.2351  1.2351  1.1794  1.1794
  0.8317  0.8317  0.7807  0.7807  0.6679  0.6679  0.5181  0.5181  0.2126  0.5938
  0.5278  0.5278  0.4791  0.4791  0.4115  0.4115  0.3490  0.3490  0.2960  0.2960
  0.4433  0.4433  0.4541  0.3955  0.3955  0.3290  0.3451

  free energy =  -0.143802780877E+04  energy without entropy=  -0.143797294675E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4700(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0685
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3802: real time    3.3805
       DOS:  cpu time    0.0020: real time    0.0043
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5096: real time    3.5454

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2786765E-03  (-0.3810050E-03)
 number of electron     895.9999843 magnetization 
 augmentation part      199.5729523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.2318  2.2318  2.0363  2.0363  1.4073  1.4073  1.3067  1.3067  1.0606  1.0606
  0.9238  0.9238  0.7628  0.7628  0.7586  0.7586  0.5370  0.5370  0.5132  0.5132
  0.2089  0.5323  0.5323  0.4210  0.4210  0.5180  0.4078  0.4078  0.3437  0.3437
  0.2977  0.2977  0.4545  0.4545  0.4069  0.3302  0.3663  0.3495

  free energy =  -0.143802808745E+04  energy without entropy=  -0.143797323583E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4700(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1295: real time    2.1297
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1939: real time    2.2288

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2167562E-04  (-0.4144473E-04)
 number of electron     895.9999843 magnetization 
 augmentation part      199.5729523 magnetization 

  free energy =  -0.143802810913E+04  energy without entropy=  -0.143797329508E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5603: real time    0.5606
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17262.00006-17193.82442-16884.38303  -258.72705  -326.60620  -120.36713
  Hartree  2463.64852  2610.23975  2812.43355  -197.38532  -300.97749  -112.79142
  E(xc)   -3988.56901 -3989.01156 -3987.30637    -1.51689    -1.45799     0.40333
  Local    2498.23596  2280.65829  1768.17796   452.74972   636.58461   230.96242
  n-local -2667.15641 -2667.15641 -2667.15641     0.00000     0.00000     0.00000
  augment  1409.84645  1409.84645  1409.84645     0.00000     0.00000     0.00000
  Kinetic 10490.71769 10490.01498 10491.81799     0.53115    -7.74936     6.16541
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.90835   -34.86440   -32.20135    -4.34839    -0.20643     4.37261
  in kB     -21.95600   -24.76621   -22.87449    -3.08892    -0.14664     3.10612
  external pressure =      -23.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -4.49 kB
  Total+kin.    -4.605      -3.864      -4.991      -5.808      -1.135       4.117


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.02810913 eV

  energy  without entropy=    -1437.97329508  energy(sigma->0) =    -1438.00983778
 
 d Force = 0.1431762E+00[-0.333E-02, 0.290E+00]  d Energy = 0.1427663E+00 0.410E-03
 d Force = 0.4706182E+00[-0.189E+01, 0.284E+01]  d Ewald  = 0.4713343E+00-0.716E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.028109  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.629422 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5422: real time    0.6568
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36835.17 KBytes
  max/ min on nodes  :       4629.52       4577.91

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.3569: real time   15.6949


--------------------------------------- Iteration   4701(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0882
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7076: real time    3.7079
       DOS:  cpu time    0.0019: real time    0.0068
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8407: real time    3.8904

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.9281591E-01  (-0.3429603E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5698303 magnetization 

  free energy =  -0.143812090336E+04  energy without entropy=  -0.143805975107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4701(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0722
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6968: real time    3.6971
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time    3.8259: real time    3.8647

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6418108E-02  (-0.7016803E-02)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5668010 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.1751  2.1670  1.9556  1.9556  1.4253  1.3537  1.3537  1.2068  1.2068  0.9289
  0.9289  0.7984  0.7984  0.8394  0.5845  0.5845  0.6046  0.6046  0.4731  0.4731
  0.5334  0.3800  0.3800  0.3154  0.3154  0.4096  0.4096  0.4618  0.4618  0.4536
  0.2879  0.3011  0.3696  0.3696  0.3815

  free energy =  -0.143812732147E+04  energy without entropy=  -0.143806639159E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4701(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0850
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3381: real time    3.3384
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4791: real time    3.5179

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2491698E-03  (-0.4162972E-03)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5664183 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.1365  2.1365  1.9935  1.9935  1.4937  1.3735  1.3735  1.1884  1.1338  1.1338
  0.7947  0.7947  0.8449  0.8449  0.7480  0.7480  0.5703  0.5703  0.4890  0.4890
  0.5701  0.3940  0.3940  0.4459  0.4459  0.4767  0.3748  0.3748  0.3145  0.3145
  0.2877  0.3083  0.4337  0.3816  0.3677  0.3677

  free energy =  -0.143812757064E+04  energy without entropy=  -0.143806648837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4701(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0806
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1825: real time    2.1828
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2445: real time    2.2909

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2062053E-04  (-0.5155437E-04)
 number of electron     895.9999942 magnetization 
 augmentation part      199.5664183 magnetization 

  free energy =  -0.143812759126E+04  energy without entropy=  -0.143806662646E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.16380-17188.45115-16888.40808  -258.67226  -331.84999  -119.20539
  Hartree  2460.75578  2614.66499  2811.72629  -197.34589  -305.89343  -112.37328
  E(xc)   -3988.36510 -3988.86400 -3986.91781    -1.32335    -1.50763     0.45870
  Local    2502.44427  2270.61518  1772.38724   452.69496   647.78776   229.53760
  n-local -2667.22370 -2667.22370 -2667.22370     0.00000     0.00000     0.00000
  augment  1409.81210  1409.81210  1409.81210     0.00000     0.00000     0.00000
  Kinetic 10490.13398 10489.08708 10491.44892    -0.05581    -8.41885     5.85228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.23793   -35.99099   -32.80652    -4.70235     0.11787     4.26992
  in kB     -22.19012   -25.56649   -23.30438    -3.34035     0.08373     3.03317
  external pressure =      -23.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -4.99 kB
  Total+kin.    -4.759      -4.558      -5.639      -5.868      -1.098       3.868


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.12759126 eV

  energy  without entropy=    -1438.06662646  energy(sigma->0) =    -1438.10726966
 
 d Force = 0.9991126E-01[-0.450E-01, 0.245E+00]  d Energy = 0.9948213E-01 0.429E-03
 d Force =-0.1859970E+00[-0.252E+01, 0.215E+01]  d Ewald  =-0.1850285E+00-0.968E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1508


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.127591  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.728904 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5405: real time    0.6262
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36834.61 KBytes
  max/ min on nodes  :       4627.12       4576.78

    ORTHCH:  cpu time    0.2575: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.3618: real time   15.7376


--------------------------------------- Iteration   4702(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0672
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7453: real time    3.7457
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8763: real time    3.9026

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.5265328E-01  (-0.4191858E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5613110 magnetization 

  free energy =  -0.143818022392E+04  energy without entropy=  -0.143811473240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4702(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0750
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6869: real time    3.6872
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    3.8281: real time    3.9517

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7123984E-02  (-0.7739740E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5610855 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8105
  2.1775  2.1775  2.0099  2.0099  1.5105  1.5105  1.3001  1.3001  1.1160  1.0886
  1.0886  0.7853  0.7853  0.8458  0.8458  0.7379  0.5854  0.5854  0.5866  0.5866
  0.4764  0.4764  0.4848  0.4848  0.3162  0.3162  0.3602  0.3602  0.3119  0.3119
  0.3954  0.3954  0.3840  0.3840  0.4353  0.4353  0.4367  0.4022

  free energy =  -0.143818734791E+04  energy without entropy=  -0.143812217360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4702(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1492
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3684: real time    3.3688
       DOS:  cpu time    0.0021: real time    0.0043
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4990: real time    3.5332

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3197912E-03  (-0.4360047E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5612694 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2161  2.2161  2.0073  2.0073  1.5050  1.5050  1.2807  1.2807  1.1202  1.1202
  1.1159  0.8801  0.8801  0.7874  0.7874  0.7402  0.5885  0.5885  0.5991  0.5991
  0.4675  0.4675  0.5102  0.5102  0.4779  0.4779  0.3041  0.3041  0.3564  0.3564
  0.4150  0.4150  0.3132  0.3132  0.3662  0.3662  0.4321  0.4206  0.4206

  free energy =  -0.143818766770E+04  energy without entropy=  -0.143812218122E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4702(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0828
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1909: real time    2.1912
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2541: real time    2.3016

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2565062E-04  (-0.4763421E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5612694 magnetization 

  free energy =  -0.143818769335E+04  energy without entropy=  -0.143812233103E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.07884-17181.82117-16893.40466  -257.73896  -338.17154  -118.09774
  Hartree  2458.33256  2619.58118  2810.32357  -196.61885  -311.85840  -111.81687
  E(xc)   -3988.19967 -3988.74992 -3986.57032    -1.12300    -1.55723     0.51781
  Local    2505.97386  2258.94019  1778.30975   451.05126   661.17314   227.95412
  n-local -2667.31834 -2667.31834 -2667.31834     0.00000     0.00000     0.00000
  augment  1409.76896  1409.76896  1409.76896     0.00000     0.00000     0.00000
  Kinetic 10489.70786 10488.29577 10491.17747    -0.56706    -9.14680     5.61801
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.44508   -36.93481   -33.34505    -4.99661     0.43917     4.17532
  in kB     -22.33727   -26.23695   -23.68693    -3.54939     0.31197     2.96598
  external pressure =      -24.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -5.40 kB
  Total+kin.    -4.837      -5.130      -6.219      -5.858      -1.055       3.633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.18769335 eV

  energy  without entropy=    -1438.12233103  energy(sigma->0) =    -1438.16590591
 
 d Force = 0.6083299E-01[-0.826E-01, 0.204E+00]  d Energy = 0.6010209E-01 0.731E-03
 d Force =-0.7199201E+00[-0.303E+01, 0.159E+01]  d Ewald  =-0.7187304E+00-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.187693  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.789006 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5414: real time    0.6443
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36826.03 KBytes
  max/ min on nodes  :       4625.30       4576.50

    ORTHCH:  cpu time    0.2572: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4213: real time   15.8402


--------------------------------------- Iteration   4703(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0664
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7697: real time    3.7700
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9008: real time    3.9263

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1783439E-01  (-0.4986610E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.5586937 magnetization 

  free energy =  -0.143820550209E+04  energy without entropy=  -0.143813887495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4703(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0989
    SETDIJ:  cpu time    0.0253: real time    0.0288
     EDDAV:  cpu time    3.6831: real time    3.6849
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8141: real time    3.8824

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7621025E-02  (-0.8294266E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.5579227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8050
  2.3776  2.1813  2.1813  1.6733  1.6733  1.4366  1.4366  1.0592  1.0592  0.9638
  0.9638  0.7510  0.7510  0.7190  0.7190  0.6921  0.4775  0.4775  0.5444  0.5444
  0.2923  0.2923  0.4097  0.4097  0.3198  0.3198  0.3623  0.3623  0.4420  0.4420
  0.4809  0.4809  0.5076  0.3501  0.4130  0.4130

  free energy =  -0.143821312311E+04  energy without entropy=  -0.143814635685E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4703(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0795
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3878: real time    3.3923
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5160: real time    3.5657

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3227005E-03  (-0.4881209E-03)
 number of electron     895.9999911 magnetization 
 augmentation part      199.5578632 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.3361  2.2375  2.2375  1.6868  1.6868  1.3903  1.3903  1.1030  1.1030  0.9277
  0.9277  0.7604  0.7604  0.7522  0.7522  0.6703  0.6703  0.5056  0.5056  0.6030
  0.2838  0.2838  0.5022  0.5022  0.4304  0.4304  0.3135  0.3135  0.3502  0.3502
  0.4108  0.4108  0.3940  0.3940  0.4333  0.4333  0.4769

  free energy =  -0.143821344581E+04  energy without entropy=  -0.143814661416E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4703(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0719
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2005: real time    2.2007
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2737: real time    2.2998

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3393600E-04  (-0.5486229E-04)
 number of electron     895.9999911 magnetization 
 augmentation part      199.5578632 magnetization 

  free energy =  -0.143821347975E+04  energy without entropy=  -0.143814668014E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.71619-17174.16645-16899.30084  -255.92283  -345.48977  -116.99373
  Hartree  2456.15412  2625.02477  2808.47617  -195.24970  -318.52287  -111.45397
  E(xc)   -3988.06528 -3988.66143 -3986.26030    -0.91358    -1.61069     0.57832
  Local    2509.11110  2245.84537  1785.64211   447.84606   676.25420   226.50332
  n-local -2667.49652 -2667.49652 -2667.49652     0.00000     0.00000     0.00000
  augment  1409.72894  1409.72894  1409.72894     0.00000     0.00000     0.00000
  Kinetic 10489.47297 10487.65987 10491.02761    -1.00677    -9.89521     5.46590
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.44234   -37.69692   -33.81431    -5.24681     0.73564     4.09984
  in kB     -22.33533   -26.77832   -24.02027    -3.72712     0.52257     2.91235
  external pressure =      -24.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -5.69 kB
  Total+kin.    -4.778      -5.582      -6.724      -5.790      -1.019       3.426


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.21347975 eV

  energy  without entropy=    -1438.14668014  energy(sigma->0) =    -1438.19121321
 
 d Force = 0.2637702E-01[-0.115E+00, 0.168E+00]  d Energy = 0.2578640E-01 0.591E-03
 d Force =-0.1122518E+01[-0.341E+01, 0.116E+01]  d Ewald  =-0.1121135E+01-0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1100


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.213480  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.814792 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5381: real time    0.7024
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36838.55 KBytes
  max/ min on nodes  :       4624.17       4580.30

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4822: real time   15.9041


--------------------------------------- Iteration   4704(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0779
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7311: real time    3.7314
       DOS:  cpu time    0.0022: real time    0.0892
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8621: real time    3.9859

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1045084E-01  (-0.4377642E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5578668 magnetization 

  free energy =  -0.143820299498E+04  energy without entropy=  -0.143813818022E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4704(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0726
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6649: real time    3.6652
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8311

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6981829E-02  (-0.7647673E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5541304 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.2571  2.2296  2.2296  1.7435  1.7435  1.3856  1.3856  1.2542  1.2542  0.9787
  0.9787  0.8507  0.8507  0.7376  0.7376  0.7195  0.7195  0.4892  0.4892  0.5801
  0.5201  0.5201  0.4300  0.4300  0.2897  0.2897  0.3468  0.3468  0.3138  0.3138
  0.3309  0.4237  0.4237  0.4394  0.4394  0.4110  0.4110  0.4876  0.4612

  free energy =  -0.143820997680E+04  energy without entropy=  -0.143814536193E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4704(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0700
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3571: real time    3.3575
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4881: real time    3.5220

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2620737E-03  (-0.4448514E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5552057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2550  2.2550  2.0901  1.5779  1.4982  1.4982  1.1179  1.1179  1.1503  0.9776
  0.9776  0.6965  0.6965  0.7888  0.7152  0.7152  0.5998  0.5998  0.4791  0.4791
  0.4179  0.4179  0.2799  0.2799  0.3125  0.3125  0.3791  0.3791  0.3204  0.4380
  0.4380  0.4281  0.4281  0.4112  0.4162

  free energy =  -0.143821023888E+04  energy without entropy=  -0.143814549553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4704(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1693: real time    2.1695
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2333: real time    2.2682

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3612543E-04  (-0.5685540E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5552057 magnetization 

  free energy =  -0.143821027500E+04  energy without entropy=  -0.143814576028E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5574: real time    0.5577
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17265.03581-17165.73601-16906.02536  -253.23157  -353.70923  -115.84878
  Hartree  2454.88944  2630.53298  2805.32616  -193.10743  -326.16975  -110.93621
  E(xc)   -3987.97355 -3988.60475 -3985.99927    -0.70357    -1.66603     0.63757
  Local    2511.02146  2232.02452  1795.12884   442.91248   693.23503   224.79737
  n-local -2667.70069 -2667.70069 -2667.70069     0.00000     0.00000     0.00000
  augment  1409.67541  1409.67541  1409.67541     0.00000     0.00000     0.00000
  Kinetic 10489.42573 10487.13278 10490.98381    -1.32562   -10.63212     5.41974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.32948   -38.30723   -34.24258    -5.45571     1.05790     4.06969
  in kB     -22.25515   -27.21185   -24.32450    -3.87551     0.75149     2.89094
  external pressure =      -24.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -5.92 kB
  Total+kin.    -4.656      -5.939      -7.170      -5.667      -0.952       3.268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.21027500 eV

  energy  without entropy=    -1438.14576028  energy(sigma->0) =    -1438.18877010
 
 d Force =-0.2702292E-02[-0.143E+00, 0.137E+00]  d Energy =-0.3204747E-02 0.502E-03
 d Force =-0.1388293E+01[-0.365E+01, 0.871E+00]  d Ewald  =-0.1386718E+01-0.157E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1446


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.210275  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.811588 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5447: real time    0.6153
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36833.34 KBytes
  max/ min on nodes  :       4623.47       4580.86

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3427: real time   15.9139


--------------------------------------- Iteration   4705(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0836
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7686: real time    3.7690
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9002: real time    3.9426

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3429578E-01  (-0.4647497E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5545183 magnetization 

  free energy =  -0.143817594309E+04  energy without entropy=  -0.143811699815E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4705(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6903: real time    3.6906
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8295: real time    3.8570

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7174083E-02  (-0.7824049E-02)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5545565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7893
  2.2438  2.1738  2.1738  1.6177  1.4569  1.4569  1.2088  1.2088  1.1581  0.9748
  0.9748  0.7049  0.7049  0.7956  0.7119  0.7119  0.6545  0.6545  0.4660  0.4660
  0.4375  0.4375  0.3014  0.3014  0.2954  0.2954  0.5283  0.3952  0.3952  0.4733
  0.4733  0.4132  0.4132  0.3396  0.3396  0.4320  0.4145

  free energy =  -0.143818311718E+04  energy without entropy=  -0.143812461222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4705(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.1009
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3724: real time    3.3727
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5011: real time    3.5689

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3407618E-03  (-0.4415748E-03)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5546839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7834
  2.2486  2.1712  2.1712  1.6221  1.4618  1.4618  1.2851  1.2851  1.1314  0.9882
  0.9882  0.7528  0.7528  0.7232  0.7232  0.7245  0.6531  0.6531  0.4764  0.4764
  0.3035  0.3035  0.4236  0.4236  0.2819  0.3001  0.3001  0.5259  0.3806  0.3806
  0.4038  0.4038  0.4940  0.3561  0.4384  0.4384  0.4304  0.4304

  free energy =  -0.143818345794E+04  energy without entropy=  -0.143812450071E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4705(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0333: real time    0.0833
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2345: real time    2.2347
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2954: real time    2.3471

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3638498E-04  (-0.4924886E-04)
 number of electron     895.9999880 magnetization 
 augmentation part      199.5546839 magnetization 

  free energy =  -0.143818349432E+04  energy without entropy=  -0.143812471972E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5604: real time    0.5607
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.98541-17156.79284-16913.50716  -249.68232  -362.72059  -114.62340
  Hartree  2453.63730  2636.66445  2802.33774  -190.23854  -334.31255  -110.55280
  E(xc)   -3987.91390 -3988.57323 -3985.78589    -0.49239    -1.72409     0.69674
  Local    2512.69339  2217.22550  1805.28801   436.29203   711.42344   223.10028
  n-local -2668.00258 -2668.00258 -2668.00258     0.00000     0.00000     0.00000
  augment  1409.62785  1409.62785  1409.62785     0.00000     0.00000     0.00000
  Kinetic 10489.54009 10486.70590 10491.07282    -1.52839   -11.29197     5.45729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.03475   -38.77644   -34.60070    -5.64961     1.37424     4.07810
  in kB     -22.04579   -27.54516   -24.57889    -4.01324     0.97620     2.89692
  external pressure =      -24.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -6.05 kB
  Total+kin.    -4.419      -6.210      -7.532      -5.511      -0.871       3.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.18349432 eV

  energy  without entropy=    -1438.12471972  energy(sigma->0) =    -1438.16390279
 
 d Force =-0.2642683E-01[-0.165E+00, 0.112E+00]  d Energy =-0.2678068E-01 0.354E-03
 d Force =-0.1513342E+01[-0.375E+01, 0.721E+00]  d Ewald  =-0.1511639E+01-0.170E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1079


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.183494  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.784807 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5339: real time    0.6021
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36833.34 KBytes
  max/ min on nodes  :       4625.30       4579.31

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.4835: real time   15.8938


--------------------------------------- Iteration   4706(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0726
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7303: real time    3.7307
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8626: real time    3.8929

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5288931E-01  (-0.4788356E-02)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5558265 magnetization 

  free energy =  -0.143813056863E+04  energy without entropy=  -0.143808101725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4706(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0704
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6854: real time    3.6858
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8241: real time    3.8523

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7332906E-02  (-0.7948830E-02)
 number of electron     895.9999954 magnetization 
 augmentation part      199.5544967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7809
  2.2758  2.2758  2.0924  1.7181  1.2596  1.2596  1.1044  1.1044  1.0360  1.0360
  0.9945  0.7014  0.7014  0.6311  0.6311  0.4480  0.4480  0.6278  0.5457  0.5457
  0.4206  0.4206  0.3550  0.3550  0.2983  0.2983  0.3025  0.3025  0.3683  0.4926
  0.4926  0.4834  0.4204  0.4426  0.4426

  free energy =  -0.143813790154E+04  energy without entropy=  -0.143808822737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4706(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0799
    SETDIJ:  cpu time    0.0262: real time    0.0262
     EDDAV:  cpu time    3.3804: real time    3.3807
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5260: real time    3.5530

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3593757E-03  (-0.4562031E-03)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5536414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.2839  2.2839  2.0415  1.7123  1.3313  1.3313  1.1217  1.1217  1.0198  1.0198
  0.9952  0.7207  0.7207  0.7239  0.7239  0.4754  0.4754  0.4246  0.4246  0.6029
  0.5546  0.5546  0.3049  0.3049  0.2909  0.2909  0.3460  0.3460  0.3964  0.3964
  0.3683  0.4487  0.4487  0.4770  0.4461  0.4461

  free energy =  -0.143813826091E+04  energy without entropy=  -0.143808857979E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4706(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1774: real time    2.1776
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2506: real time    2.2751

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3680276E-04  (-0.4990819E-04)
 number of electron     895.9999955 magnetization 
 augmentation part      199.5536414 magnetization 

  free energy =  -0.143813829772E+04  energy without entropy=  -0.143808853039E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5557: real time    0.5560
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17264.50183-17147.60990-16921.67709  -245.30079  -372.39984  -113.28612
  Hartree  2453.45470  2642.48830  2798.06570  -186.65231  -343.17647  -109.98236
  E(xc)   -3987.89285 -3988.57013 -3985.62435    -0.28257    -1.78624     0.75103
  Local    2512.86632  2202.58668  1817.47337   428.00440   730.91189   221.04539
  n-local -2668.36022 -2668.36022 -2668.36022     0.00000     0.00000     0.00000
  augment  1409.56979  1409.56979  1409.56979     0.00000     0.00000     0.00000
  Kinetic 10489.82586 10486.38229 10491.25745    -1.59444   -11.82678     5.56274
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.66970   -39.14468   -34.92684    -5.82572     1.72256     4.09069
  in kB     -21.78647   -27.80674   -24.81057    -4.13835     1.22363     2.90586
  external pressure =      -24.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.14 kB
  Total+kin.    -4.147      -6.426      -7.836      -5.320      -0.748       3.072


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.13829772 eV

  energy  without entropy=    -1438.08853039  energy(sigma->0) =    -1438.12170861
 
 d Force =-0.4481120E-01[-0.182E+00, 0.924E-01]  d Energy =-0.4519661E-01 0.385E-03
 d Force =-0.1498353E+01[-0.371E+01, 0.712E+00]  d Ewald  =-0.1496543E+01-0.181E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0856: real time    0.1959


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.138298  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.739610 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5459: real time    0.6468
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36849.94 KBytes
  max/ min on nodes  :       4629.80       4581.14

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4373: real time   15.8068


--------------------------------------- Iteration   4707(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0731
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7398: real time    3.7402
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8713: real time    3.9016

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6626091E-01  (-0.4315361E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5561026 magnetization 

  free energy =  -0.143807200000E+04  energy without entropy=  -0.143803328250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4707(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0831
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6823: real time    3.6826
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8143: real time    3.8610

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7310386E-02  (-0.7887360E-02)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5568946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.2903  2.2903  2.1027  1.6981  1.3918  1.3918  1.1142  1.1142  1.1220  1.1220
  1.0660  0.7175  0.7175  0.8190  0.8190  0.4372  0.4372  0.5351  0.5351  0.5706
  0.5706  0.5455  0.5455  0.3802  0.3802  0.2732  0.2732  0.3026  0.3026  0.4549
  0.4549  0.4217  0.4217  0.4624  0.4126  0.4126  0.3671  0.3671

  free energy =  -0.143807931039E+04  energy without entropy=  -0.143804038840E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4707(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0860
    SETDIJ:  cpu time    0.0255: real time    0.0264
     EDDAV:  cpu time    3.3416: real time    3.3419
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4725: real time    3.5246

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3235138E-03  (-0.4422897E-03)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5556374 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.2996  2.2996  2.0981  1.6919  1.4163  1.4163  1.1165  1.1165  1.1341  1.1341
  0.9407  0.8409  0.8409  0.7363  0.7363  0.5564  0.5564  0.4442  0.4442  0.6054
  0.5586  0.5586  0.4704  0.4704  0.3419  0.3419  0.4088  0.4088  0.2715  0.2715
  0.3060  0.3060  0.5202  0.4394  0.4394  0.4741  0.4129  0.3744  0.3744

  free energy =  -0.143807963390E+04  energy without entropy=  -0.143804090217E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4707(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.1345
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1917: real time    2.1919
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2552: real time    2.3538

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3430367E-04  (-0.4981633E-04)
 number of electron     896.0000124 magnetization 
 augmentation part      199.5556374 magnetization 

  free energy =  -0.143807966821E+04  energy without entropy=  -0.143804093683E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0597: real time    0.0597
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2014: real time    0.2015
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17263.51440-17138.46154-16930.47055  -240.11802  -382.61252  -111.81456
  Hartree  2453.51037  2648.58008  2793.52410  -182.46462  -352.44986  -109.40835
  E(xc)   -3987.90054 -3988.58562 -3985.51264    -0.07584    -1.85055     0.80346
  Local    2512.38198  2187.81689  1830.61186   418.17232   751.20572   218.85227
  n-local -2668.76270 -2668.76270 -2668.76270     0.00000     0.00000     0.00000
  augment  1409.51836  1409.51836  1409.51836     0.00000     0.00000     0.00000
  Kinetic 10490.26294 10486.15925 10491.54468    -1.52825   -12.21002     5.69519
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.13546   -39.36677   -35.17836    -6.01441     2.08277     4.12801
  in kB     -21.40697   -27.96451   -24.98924    -4.27239     1.47951     2.93236
  external pressure =      -24.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.13 kB
  Total+kin.    -3.772      -6.558      -8.048      -5.120      -0.593       3.027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.07966821 eV

  energy  without entropy=    -1438.04093683  energy(sigma->0) =    -1438.06675775
 
 d Force =-0.5840079E-01[-0.195E+00, 0.782E-01]  d Energy =-0.5862951E-01 0.229E-03
 d Force =-0.1344136E+01[-0.353E+01, 0.844E+00]  d Ewald  =-0.1342253E+01-0.188E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1312


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0059

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.079668  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.680981 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5311: real time    0.6267
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4628.25       4577.62

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3644: real time   15.7881


--------------------------------------- Iteration   4708(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0653
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7599: real time    3.7603
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8871: real time    3.9151

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7386896E-01  (-0.3414199E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.5583917 magnetization 

  free energy =  -0.143800576494E+04  energy without entropy=  -0.143797867172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4708(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0651
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7007: real time    3.7011
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8384: real time    3.8599

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6160634E-02  (-0.6798508E-02)
 number of electron     896.0000290 magnetization 
 augmentation part      199.5578075 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7693
  2.3295  2.3295  2.1120  1.6953  1.4090  1.4090  1.0997  1.0997  0.9931  0.8722
  0.8722  0.7051  0.7051  0.6324  0.6324  0.4487  0.4487  0.5193  0.5193  0.5376
  0.5376  0.2434  0.5051  0.4813  0.4813  0.3668  0.3668  0.2929  0.3248  0.3248
  0.3750  0.3750  0.4425  0.4425  0.3590  0.4046

  free energy =  -0.143801192558E+04  energy without entropy=  -0.143798476916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4708(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0705
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3251: real time    3.3254
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4662: real time    3.4897

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3099344E-03  (-0.3677251E-03)
 number of electron     896.0000290 magnetization 
 augmentation part      199.5579696 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.3450  2.3450  2.0928  1.6827  1.4530  1.4530  1.1068  1.1068  0.9974  0.9274
  0.9274  0.7607  0.7607  0.6844  0.6844  0.4571  0.4571  0.5220  0.5220  0.5051
  0.5051  0.4705  0.4705  0.4867  0.4867  0.3874  0.3874  0.2893  0.3145  0.3145
  0.3287  0.3287  0.3751  0.3751  0.4677  0.4337  0.4337

  free energy =  -0.143801223551E+04  energy without entropy=  -0.143798512463E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4708(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0682
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1032: real time    2.1034
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1782: real time    2.1986

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.3076661E-04  (-0.3963273E-04)
 number of electron     896.0000290 magnetization 
 augmentation part      199.5579696 magnetization 

  free energy =  -0.143801226628E+04  energy without entropy=  -0.143798511317E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0571
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.94647-17129.61850-16939.82796  -234.16984  -393.21424  -110.19564
  Hartree  2454.30650  2654.07322  2788.07609  -177.62147  -361.94566  -108.84799
  E(xc)   -3987.93131 -3988.61584 -3985.44978     0.12525    -1.91791     0.85640
  Local    2510.58848  2174.00720  1845.24546   406.79351   771.94622   216.56604
  n-local -2669.23587 -2669.23587 -2669.23587     0.00000     0.00000     0.00000
  augment  1409.47656  1409.47656  1409.47656     0.00000     0.00000     0.00000
  Kinetic 10490.83103 10486.04217 10491.92753    -1.33604   -12.41755     5.80379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.54255   -39.50253   -35.41945    -6.20859     2.45086     4.18260
  in kB     -20.98580   -28.06094   -25.16050    -4.41032     1.74099     2.97114
  external pressure =      -24.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.08 kB
  Total+kin.    -3.371      -6.648      -8.213      -4.910      -0.405       3.019


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.01226628 eV

  energy  without entropy=    -1437.98511317  energy(sigma->0) =    -1438.00321524
 
 d Force =-0.6727542E-01[-0.203E+00, 0.681E-01]  d Energy =-0.6740193E-01 0.127E-03
 d Force =-0.1054994E+01[-0.322E+01, 0.111E+01]  d Ewald  =-0.1053077E+01-0.192E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1083


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.012266  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.613579 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5336: real time    0.6888
    FEWALD:  cpu time    0.0086: real time    0.0089

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4625.86       4578.89

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3311: real time   15.7753


--------------------------------------- Iteration   4709(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7198: real time    3.7201
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8467: real time    3.8793

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.7744624E-01  (-0.3147988E-02)
 number of electron     896.0000391 magnetization 
 augmentation part      199.5626053 magnetization 

  free energy =  -0.143793478927E+04  energy without entropy=  -0.143791832297E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4709(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0525: real time    0.0753
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6758: real time    3.6769
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8220: real time    3.8464

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6096774E-02  (-0.6729428E-02)
 number of electron     896.0000391 magnetization 
 augmentation part      199.5603904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7835
  2.3643  2.3643  2.0932  1.7338  1.4935  1.4935  1.1852  1.1852  1.0176  1.0176
  0.9234  0.8304  0.8304  0.6556  0.6556  0.4438  0.4438  0.5851  0.5851  0.6241
  0.6241  0.5368  0.5368  0.5075  0.5075  0.4788  0.4788  0.3828  0.3828  0.3060
  0.3142  0.3142  0.3603  0.3603  0.3384  0.3384  0.4310  0.4310  0.4015

  free energy =  -0.143794088605E+04  energy without entropy=  -0.143792454414E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4709(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0618
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3853: real time    3.3857
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5229: real time    3.5419

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2952562E-03  (-0.3787594E-03)
 number of electron     896.0000391 magnetization 
 augmentation part      199.5613770 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.2122  2.2122  1.7574  1.6037  1.6037  1.2047  1.1143  1.1143  0.9523  0.9523
  0.7638  0.7638  0.8049  0.6239  0.6239  0.6773  0.6773  0.4606  0.4606  0.5485
  0.5485  0.5064  0.5064  0.3892  0.3892  0.3764  0.3764  0.3090  0.3090  0.3026
  0.4500  0.4500  0.3677  0.3677  0.3758

  free energy =  -0.143794118130E+04  energy without entropy=  -0.143792500164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4709(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0651
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1786: real time    2.1788
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2512: real time    2.2719

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2262613E-04  (-0.4317176E-04)
 number of electron     896.0000391 magnetization 
 augmentation part      199.5613770 magnetization 

  free energy =  -0.143794120393E+04  energy without entropy=  -0.143792495653E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5572: real time    0.5574
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0630: real time    0.0635
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.72008-17121.34103-16949.69706  -227.49562  -404.05186  -108.42741
  Hartree  2455.56379  2659.29196  2781.99245  -172.28541  -371.72255  -108.20505
  E(xc)   -3987.99185 -3988.66120 -3985.43819     0.31928    -1.98478     0.90623
  Local    2507.64977  2161.02353  1861.05486   394.09565   793.03260   214.05578
  n-local -2669.66687 -2669.66687 -2669.66687     0.00000     0.00000     0.00000
  augment  1409.42624  1409.42624  1409.42624     0.00000     0.00000     0.00000
  Kinetic 10491.45757 10485.95939 10492.33783    -1.03865   -12.46065     5.86151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.91290   -39.59947   -35.62220    -6.40475     2.81276     4.19106
  in kB     -20.53852   -28.12981   -25.30452    -4.54967     1.99807     2.97715
  external pressure =      -24.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -6.00 kB
  Total+kin.    -2.959      -6.731      -8.310      -4.691      -0.191       3.001


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.94120393 eV

  energy  without entropy=    -1437.92495653  energy(sigma->0) =    -1437.93578813
 
 d Force =-0.7095968E-01[-0.205E+00, 0.635E-01]  d Energy =-0.7106235E-01 0.103E-03
 d Force =-0.6365510E+00[-0.279E+01, 0.151E+01]  d Ewald  =-0.6345992E+00-0.195E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1157


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0039

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.941204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.542517 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5253: real time    0.5924
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4624.59       4580.72

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3826: real time   15.6412


--------------------------------------- Iteration   4710(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0842
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7497: real time    3.7500
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8767: real time    3.9238

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.7625814E-01  (-0.3324750E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5640570 magnetization 

  free energy =  -0.143786492316E+04  energy without entropy=  -0.143785768044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4710(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0734
    SETDIJ:  cpu time    0.0248: real time    0.0259
     EDDAV:  cpu time    3.6378: real time    3.6381
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7820: real time    3.8053

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6140740E-02  (-0.6784996E-02)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5622135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7822
  2.2341  2.2341  1.9432  1.5910  1.5910  1.3852  1.1689  1.1689  1.0063  1.0063
  0.8971  0.7705  0.7705  0.6316  0.6316  0.6976  0.6976  0.5339  0.5339  0.5601
  0.5601  0.4287  0.4287  0.4385  0.4385  0.5309  0.3968  0.3968  0.3183  0.3183
  0.4519  0.4519  0.3776  0.3776  0.3062  0.3210  0.3481

  free energy =  -0.143787106390E+04  energy without entropy=  -0.143786384284E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4710(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0804
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3961: real time    3.3972
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0578: real time    0.0580
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5360: real time    3.5710

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3029400E-03  (-0.3709029E-03)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5633289 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.2414  2.2414  1.9467  1.6096  1.6096  1.3763  1.1939  1.1939  1.0054  1.0054
  0.8928  0.7571  0.7571  0.6784  0.6784  0.6468  0.6468  0.6186  0.6186  0.5752
  0.5752  0.4280  0.4280  0.5331  0.5331  0.4313  0.4313  0.2659  0.3751  0.3751
  0.3132  0.3132  0.4604  0.4484  0.3129  0.3667  0.3667  0.3560

  free energy =  -0.143787136684E+04  energy without entropy=  -0.143786419959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4710(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0712: real time    0.1005
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1372: real time    2.1374
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2359: real time    2.2658

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3154217E-04  (-0.4040835E-04)
 number of electron     896.0000349 magnetization 
 augmentation part      199.5633289 magnetization 

  free energy =  -0.143787139838E+04  energy without entropy=  -0.143786418558E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5540: real time    0.5542
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0646: real time    0.0652
    FORHAR:  cpu time    0.0441: real time    0.0443
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.75518-17113.87079-16960.03404  -220.13874  -414.96600  -106.51856
  Hartree  2457.44188  2664.04993  2775.06485  -166.43855  -381.40620  -107.55490
  E(xc)   -3988.07048 -3988.71481 -3985.47421     0.50520    -2.04575     0.95648
  Local    2503.30968  2149.27196  1878.19300   380.14554   813.90773   211.45556
  n-local -2670.08076 -2670.08076 -2670.08076     0.00000     0.00000     0.00000
  augment  1409.38228  1409.38228  1409.38228     0.00000     0.00000     0.00000
  Kinetic 10492.10140 10485.91252 10492.76934    -0.66727   -12.36745     5.83793
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.30266   -39.68115   -35.81101    -6.59383     3.12233     4.17651
  in kB     -20.10503   -28.18783   -25.43864    -4.68398     2.21797     2.96682
  external pressure =      -24.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.92 kB
  Total+kin.    -2.575      -6.825      -8.360      -4.461       0.019       2.990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87139838 eV

  energy  without entropy=    -1437.86418558  energy(sigma->0) =    -1437.86899412
 
 d Force =-0.6954452E-01[-0.203E+00, 0.638E-01]  d Energy =-0.6980554E-01 0.261E-03
 d Force =-0.1000321E+00[-0.223E+01, 0.203E+01]  d Ewald  =-0.9806208E-01-0.197E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1228


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.871398  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.472711 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5365: real time    0.6631
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.62 KBytes
  max/ min on nodes  :       4620.38       4582.41

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3797: real time   15.7641


--------------------------------------- Iteration   4711(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0669
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7263: real time    3.7266
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8536: real time    3.8832

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.6869561E-01  (-0.2679631E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5674642 magnetization 

  free energy =  -0.143780267123E+04  energy without entropy=  -0.143780203400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4711(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0776
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6834: real time    3.6837
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8129: real time    3.8550

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5044951E-02  (-0.5643084E-02)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5650776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.1075  1.9879  1.9879  1.4878  1.4878  1.5272  1.0648  1.0648  0.8683  0.8683
  0.8481  0.8481  0.7212  0.7212  0.7049  0.7049  0.6886  0.5455  0.5455  0.5616
  0.3994  0.3994  0.3695  0.3695  0.4985  0.4551  0.4551  0.2687  0.2963  0.3137
  0.4350  0.3755  0.3755  0.3925  0.3925

  free energy =  -0.143780771618E+04  energy without entropy=  -0.143780694464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4711(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0756
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3560: real time    3.3563
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4962: real time    3.5260

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2406022E-03  (-0.3233683E-03)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5674672 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.1153  1.9803  1.9803  1.5589  1.4944  1.4944  1.0661  1.0661  0.9290  0.9290
  0.8978  0.8978  0.7972  0.7972  0.6802  0.6802  0.5597  0.5597  0.5921  0.5921
  0.4568  0.4568  0.3664  0.3664  0.5078  0.4662  0.4662  0.3070  0.3070  0.2975
  0.4173  0.3639  0.3639  0.3396  0.3639  0.3639

  free energy =  -0.143780795679E+04  energy without entropy=  -0.143780737673E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4711(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0953
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.0868: real time    2.0870
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1503: real time    2.2102

 eigenvalue-minimisations  :   832
 total energy-change (2. order) : 0.2193541E-05  (-0.3666975E-04)
 number of electron     896.0000209 magnetization 
 augmentation part      199.5674672 magnetization 

  free energy =  -0.143780795459E+04  energy without entropy=  -0.143780729017E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5577: real time    0.5579
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17252.97428-17107.42542-16970.80448  -212.14579  -425.79398  -104.48966
  Hartree  2460.36379  2668.18079  2767.27109  -160.27210  -391.11046  -106.86494
  E(xc)   -3988.16016 -3988.76269 -3985.55185     0.68412    -2.10431     1.00393
  Local    2497.07735  2139.15548  1896.69737   365.23994   834.51497   208.76699
  n-local -2670.40965 -2670.40965 -2670.40965     0.00000     0.00000     0.00000
  augment  1409.35414  1409.35414  1409.35414     0.00000     0.00000     0.00000
  Kinetic 10492.74253 10485.87872 10493.23297    -0.25883   -12.14957     5.72648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.63777   -39.66012   -35.84190    -6.75266     3.35665     4.14280
  in kB     -19.63272   -28.17289   -25.46059    -4.79680     2.38442     2.94287
  external pressure =      -24.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.76 kB
  Total+kin.    -2.164      -6.867      -8.260      -4.210       0.210       2.987


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.80795459 eV

  energy  without entropy=    -1437.80729017  energy(sigma->0) =    -1437.80773312
 
 d Force =-0.6301604E-01[-0.195E+00, 0.694E-01]  d Energy =-0.6344379E-01 0.428E-03
 d Force = 0.5423932E+00[-0.158E+01, 0.266E+01]  d Ewald  = 0.5443702E+00-0.198E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1238


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.807955  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.409267 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5261: real time    0.6360
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36859.22 KBytes
  max/ min on nodes  :       4620.80       4582.97

    ORTHCH:  cpu time    0.2589: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2521: real time   15.6172


--------------------------------------- Iteration   4712(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0850
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.7489: real time    3.7499
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8752: real time    3.9238

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5757277E-01  (-0.3127714E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5723079 magnetization 

  free energy =  -0.143775038401E+04  energy without entropy=  -0.143775340154E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4712(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0755
    SETDIJ:  cpu time    0.0241: real time    0.0243
     EDDAV:  cpu time    3.6866: real time    3.6869
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8326: real time    3.8553

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5209847E-02  (-0.5837143E-02)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5696677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.0963  1.9937  1.9937  1.6829  1.5000  1.5000  1.1148  1.1148  0.9834  0.9834
  0.9412  0.9412  0.8916  0.6248  0.6248  0.6964  0.6964  0.6814  0.6814  0.5204
  0.5204  0.3696  0.3696  0.5440  0.2778  0.2778  0.3867  0.3867  0.3008  0.4346
  0.4346  0.4938  0.3442  0.3948  0.3948  0.4274  0.4274  0.4161

  free energy =  -0.143775559386E+04  energy without entropy=  -0.143775869370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4712(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0618
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.2999: real time    3.3002
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4299: real time    3.4557

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2105764E-03  (-0.3244436E-03)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5699173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7734
  2.0718  1.9934  1.9934  1.6762  1.4781  1.4781  1.0666  1.0666  0.9869  0.9869
  1.0071  0.9766  0.9766  0.6441  0.6441  0.7450  0.7450  0.6880  0.6880  0.4408
  0.4408  0.5222  0.5222  0.5436  0.5436  0.3765  0.3765  0.4567  0.4567  0.2946
  0.2946  0.2901  0.3722  0.3722  0.3426  0.3942  0.3942  0.4204  0.3968

  free energy =  -0.143775580444E+04  energy without entropy=  -0.143775890336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4712(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0632
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.0786: real time    2.0788
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1471: real time    2.1695

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.8509960E-05  (-0.3331269E-04)
 number of electron     896.0000057 magnetization 
 augmentation part      199.5699173 magnetization 

  free energy =  -0.143775581295E+04  energy without entropy=  -0.143775898172E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17248.30085-17102.19104-16981.98557  -203.56790  -436.37254  -102.37317
  Hartree  2463.86732  2671.65062  2758.63207  -153.69995  -400.41237  -106.23188
  E(xc)   -3988.26147 -3988.80426 -3985.66703     0.85331    -2.15480     1.04234
  Local    2489.25714  2130.77051  1916.42978   349.36326   854.27399   206.08671
  n-local -2670.65019 -2670.65019 -2670.65019     0.00000     0.00000     0.00000
  augment  1409.33671  1409.33671  1409.33671     0.00000     0.00000     0.00000
  Kinetic 10493.36278 10485.84580 10493.67138     0.15088   -11.83411     5.55931
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.02005   -39.67333   -35.86432    -6.90039     3.50016     4.08330
  in kB     -19.19391   -28.18228   -25.47651    -4.90175     2.48637     2.90060
  external pressure =      -24.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.62 kB
  Total+kin.    -1.796      -6.955      -8.120      -3.957       0.374       2.985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.75581295 eV

  energy  without entropy=    -1437.75898172  energy(sigma->0) =    -1437.75686920
 
 d Force =-0.5172864E-01[-0.183E+00, 0.798E-01]  d Energy =-0.5214164E-01 0.413E-03
 d Force = 0.1271435E+01[-0.840E+00, 0.338E+01]  d Ewald  = 0.1273431E+01-0.200E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.755813  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.357126 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5290: real time    0.5808
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4620.94       4580.86

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2405: real time   15.5350


--------------------------------------- Iteration   4713(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0618
    SETDIJ:  cpu time    0.0264: real time    0.0267
     EDDAV:  cpu time    3.6760: real time    3.6764
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8277

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) : 0.4065992E-01  (-0.2848601E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5745780 magnetization 

  free energy =  -0.143771514452E+04  energy without entropy=  -0.143771997582E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4713(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0742
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6806: real time    3.6809
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8096: real time    3.8495

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4197261E-02  (-0.4875545E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5750515 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.0982  2.0982  1.8181  1.5334  1.5334  1.3774  1.1771  1.1771  0.9858  0.9858
  1.0975  0.8368  0.8368  0.5832  0.5832  0.5996  0.5996  0.6232  0.6232  0.6068
  0.3803  0.3803  0.2892  0.2892  0.4110  0.4110  0.2822  0.2978  0.4772  0.4772
  0.4449  0.4449  0.4396  0.4396  0.3769  0.3978

  free energy =  -0.143771934178E+04  energy without entropy=  -0.143772426062E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4713(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0582: real time    0.0923
    SETDIJ:  cpu time    0.0255: real time    0.0264
     EDDAV:  cpu time    3.3376: real time    3.3389
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4893: real time    3.5267

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.1230541E-03  (-0.2998768E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5737437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0802  2.0802  1.8915  1.5345  1.5345  1.4136  1.1801  1.1801  0.9982  0.9982
  1.0460  1.0460  0.6008  0.6008  0.7536  0.6101  0.6101  0.6523  0.6523  0.6502
  0.5165  0.5165  0.4148  0.4148  0.3641  0.3641  0.2904  0.2904  0.4843  0.4843
  0.4234  0.4234  0.2962  0.3346  0.3749  0.3749  0.3971

  free energy =  -0.143771946483E+04  energy without entropy=  -0.143772421436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4713(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0864
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.0166: real time    2.0169
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0989: real time    2.1300

 eigenvalue-minimisations  :   800
 total energy-change (2. order) :-0.1836616E-04  (-0.3010453E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5737437 magnetization 

  free energy =  -0.143771948320E+04  energy without entropy=  -0.143772431347E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0358: real time    0.0358
    FORNL :  cpu time    0.5666: real time    0.5670
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17242.66373-17098.31217-16993.56777  -194.46179  -446.53971  -100.21424
  Hartree  2468.57574  2674.09195  2749.07872  -146.94404  -409.32348  -105.62931
  E(xc)   -3988.36125 -3988.83463 -3985.80562     1.00940    -2.19442     1.07495
  Local    2479.23163  2124.69062  1937.55280   332.84118   873.04651   203.44657
  n-local -2670.77827 -2670.77827 -2670.77827     0.00000     0.00000     0.00000
  augment  1409.35899  1409.35899  1409.35899     0.00000     0.00000     0.00000
  Kinetic 10493.91626 10485.81773 10494.07059     0.52322   -11.44631     5.34137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.35210   -39.59726   -35.72204    -7.03204     3.54260     4.01934
  in kB     -18.71943   -28.12824   -25.37544    -4.99527     2.51651     2.85517
  external pressure =      -24.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -5.41 kB
  Total+kin.    -1.398      -7.001      -7.831      -3.704       0.503       2.996


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.71948320 eV

  energy  without entropy=    -1437.72431347  energy(sigma->0) =    -1437.72109329
 
 d Force =-0.3615955E-01[-0.167E+00, 0.947E-01]  d Energy =-0.3632975E-01 0.170E-03
 d Force = 0.2064271E+01[-0.428E-01, 0.417E+01]  d Ewald  = 0.2066294E+01-0.202E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1182


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.719483  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.320796 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5235: real time    0.6021
    FEWALD:  cpu time    0.0079: real time    0.0082

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4622.62       4583.95

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.1391: real time   15.4471


--------------------------------------- Iteration   4714(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0624
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7010: real time    3.7013
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8287: real time    3.8521

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2209264E-01  (-0.2811663E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5786995 magnetization 

  free energy =  -0.143769737219E+04  energy without entropy=  -0.143770171020E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4714(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0793
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6838: real time    3.6841
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8142: real time    3.8580

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.4531762E-02  (-0.5144965E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5754061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7862
  2.0786  2.0786  1.8154  1.8154  1.5606  1.5606  1.2362  1.2362  1.1251  1.1251
  0.9505  0.9505  0.8407  0.8407  0.6281  0.6281  0.7029  0.5655  0.5655  0.6023
  0.6023  0.3487  0.3487  0.4936  0.4936  0.2554  0.4245  0.4245  0.4477  0.4477
  0.4644  0.4644  0.3058  0.3277  0.3277  0.4220  0.4022  0.4022  0.3511

  free energy =  -0.143770190395E+04  energy without entropy=  -0.143770661495E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4714(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0697
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3122: real time    3.3126
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.4421: real time    3.4774

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.1925509E-03  (-0.2899692E-03)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5761902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7701
  2.0099  2.0099  1.7871  1.5304  1.3226  1.3226  1.2550  1.1447  1.1447  0.9361
  0.9361  0.8657  0.5676  0.5676  0.5963  0.5963  0.7294  0.6925  0.4841  0.4841
  0.4323  0.4323  0.3187  0.3187  0.3397  0.3397  0.5232  0.4819  0.4819  0.3213
  0.3689  0.3689  0.3993  0.3993  0.4456

  free energy =  -0.143770209650E+04  energy without entropy=  -0.143770660208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4714(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.0879
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.0669: real time    2.0671
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1463: real time    2.1821

 eigenvalue-minimisations  :   824
 total energy-change (2. order) :-0.1182732E-04  (-0.3227441E-04)
 number of electron     895.9999793 magnetization 
 augmentation part      199.5761902 magnetization 

  free energy =  -0.143770210833E+04  energy without entropy=  -0.143770663977E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5640: real time    0.5642
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17235.99881-17095.88947-17005.55454  -184.88972  -456.13882   -98.06859
  Hartree  2473.76080  2675.83145  2738.75182  -140.11475  -417.68042  -105.16050
  E(xc)   -3988.47403 -3988.85285 -3985.97768     1.15207    -2.22089     1.09705
  Local    2467.55983  2120.62916  1959.84915   315.89286   890.52668   200.99166
  n-local -2670.79946 -2670.79946 -2670.79946     0.00000     0.00000     0.00000
  augment  1409.39208  1409.39208  1409.39208     0.00000     0.00000     0.00000
  Kinetic 10494.43026 10485.77964 10494.41530     0.83728   -11.01212     5.11897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.76082   -39.54093   -35.55481    -7.12226     3.47443     3.97860
  in kB     -18.29941   -28.08822   -25.25665    -5.05936     2.46809     2.82623
  external pressure =      -23.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.21 kB
  Total+kin.    -1.060      -7.081      -7.499      -3.438       0.590       3.038


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70210833 eV

  energy  without entropy=    -1437.70663977  energy(sigma->0) =    -1437.70361881
 
 d Force =-0.1714979E-01[-0.148E+00, 0.113E+00]  d Energy =-0.1737487E-01 0.225E-03
 d Force = 0.2896871E+01[ 0.788E+00, 0.501E+01]  d Ewald  = 0.2898936E+01-0.207E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1085


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.702108  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.303421 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5252: real time    0.5926
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4623.47       4583.95

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.1908: real time   15.4770


--------------------------------------- Iteration   4715(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0656
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7011: real time    3.7014
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8272: real time    3.8546

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2162669E-02  (-0.3157123E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.5792909 magnetization 

  free energy =  -0.143769993384E+04  energy without entropy=  -0.143770309525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4715(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0766
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6569: real time    3.6573
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8004: real time    3.8277

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5370105E-02  (-0.5974215E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.5790655 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.0532  2.0532  1.8346  1.4294  1.4294  1.4138  1.3076  1.1211  1.1211  0.9419
  0.9419  0.8425  0.8425  0.8305  0.6296  0.6296  0.5652  0.5652  0.6371  0.6371
  0.3159  0.3159  0.4366  0.4366  0.5039  0.5039  0.5223  0.5072  0.4076  0.4076
  0.2841  0.3396  0.3396  0.4258  0.4258  0.3774  0.3561

  free energy =  -0.143770530394E+04  energy without entropy=  -0.143770850117E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4715(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0698
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3988: real time    3.3990
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5282: real time    3.5637

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2091281E-03  (-0.3534837E-03)
 number of electron     895.9999711 magnetization 
 augmentation part      199.5784256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0737  2.0737  1.7962  1.6005  1.3782  1.3782  1.1845  1.1845  1.2052  1.0598
  1.0598  0.8300  0.8300  0.8399  0.6237  0.6237  0.5342  0.5342  0.6482  0.6482
  0.3038  0.3038  0.5235  0.5235  0.4431  0.4431  0.3583  0.3583  0.2784  0.3162
  0.4065  0.4065  0.5263  0.5065  0.3775  0.3775  0.4272  0.4272

  free energy =  -0.143770551307E+04  energy without entropy=  -0.143770880254E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4715(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0687
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1343: real time    2.1345
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1991: real time    2.2314

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1094784E-04  (-0.3745220E-04)
 number of electron     895.9999711 magnetization 
 augmentation part      199.5784256 magnetization 

  free energy =  -0.143770552402E+04  energy without entropy=  -0.143770872796E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17228.25183-17094.97296-17017.96114  -174.92191  -465.01956   -96.00221
  Hartree  2480.31073  2676.80391  2727.32160  -133.34071  -425.49649  -104.68895
  E(xc)   -3988.59979 -3988.86152 -3986.17968     1.28333    -2.23467     1.11074
  Local    2453.30862  2118.70799  1983.73530   298.78673   906.57152   198.67542
  n-local -2670.67531 -2670.67531 -2670.67531     0.00000     0.00000     0.00000
  augment  1409.44231  1409.44231  1409.44231     0.00000     0.00000     0.00000
  Kinetic 10494.86533 10485.70504 10494.68686     1.06419   -10.53408     4.88860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.23142   -39.48201   -35.26154    -7.12837     3.28671     3.98360
  in kB     -17.92334   -28.04637   -25.04832    -5.06369     2.33474     2.82978
  external pressure =      -23.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -5.00 kB
  Total+kin.    -0.766      -7.178      -7.055      -3.135       0.625       3.123


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70552402 eV

  energy  without entropy=    -1437.70872796  energy(sigma->0) =    -1437.70659200
 
 d Force = 0.3522477E-02[-0.127E+00, 0.134E+00]  d Energy = 0.3415684E-02 0.107E-03
 d Force = 0.3740987E+01[ 0.162E+01, 0.586E+01]  d Ewald  = 0.3743086E+01-0.210E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1040


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.705524  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.306837 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5401: real time    0.6033
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4621.78       4587.33

    ORTHCH:  cpu time    0.2568: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3213: real time   15.5951


--------------------------------------- Iteration   4716(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0669
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7672: real time    3.7676
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8961: real time    3.9233

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1746342E-01  (-0.3688030E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5834606 magnetization 

  free energy =  -0.143772297649E+04  energy without entropy=  -0.143772428184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4716(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0695
    SETDIJ:  cpu time    0.0247: real time    0.0258
     EDDAV:  cpu time    3.6579: real time    3.6582
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7864: real time    3.8235

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6425131E-02  (-0.7083548E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5802451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  1.9746  1.9746  1.8228  1.4916  1.4916  1.2723  1.2723  1.1010  1.1010  0.9803
  0.8266  0.8266  0.5525  0.5525  0.6225  0.6225  0.6488  0.6488  0.5517  0.5517
  0.5531  0.3484  0.3484  0.3870  0.3870  0.5095  0.2926  0.4486  0.4486  0.3219
  0.3706  0.3706  0.4306  0.4306  0.4023

  free energy =  -0.143772940162E+04  energy without entropy=  -0.143773071995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4716(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0832
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3948: real time    3.3951
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5331: real time    3.5705

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2775122E-03  (-0.3940794E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5805922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7694
  1.9865  1.9865  1.8069  1.5267  1.5267  1.3042  1.3042  1.0785  1.0785  1.0334
  0.8486  0.8486  0.6554  0.6554  0.5641  0.5641  0.6645  0.6645  0.5605  0.5605
  0.3406  0.3406  0.4156  0.4156  0.5112  0.5112  0.2926  0.4439  0.4439  0.4470
  0.4470  0.3208  0.3727  0.3727  0.4019  0.4019

  free energy =  -0.143772967913E+04  energy without entropy=  -0.143773103169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4716(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.1072
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1627: real time    2.1630
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2460: real time    2.2975

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2495140E-04  (-0.4064531E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5805922 magnetization 

  free energy =  -0.143772970408E+04  energy without entropy=  -0.143773106476E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0563: real time    0.0562
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5611: real time    0.5613
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.38095-17095.55878-17030.81315  -164.63674  -473.04285   -94.08910
  Hartree  2487.38514  2676.99173  2715.11801  -126.62004  -432.45870  -104.48439
  E(xc)   -3988.72886 -3988.85388 -3986.39569     1.40178    -2.22808     1.11141
  Local    2437.27656  2118.93669  2008.84065   281.58298   920.79536   196.79776
  n-local -2670.48841 -2670.48841 -2670.48841     0.00000     0.00000     0.00000
  augment  1409.51443  1409.51443  1409.51443     0.00000     0.00000     0.00000
  Kinetic 10495.27415 10485.65845 10494.89247     1.19571   -10.06157     4.70000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.77942   -39.43124   -34.96317    -7.07630     3.00416     4.03568
  in kB     -17.60226   -28.01030   -24.83638    -5.02671     2.13403     2.86678
  external pressure =      -23.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.80 kB
  Total+kin.    -0.525      -7.298      -6.591      -2.817       0.623       3.248


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.72970408 eV

  energy  without entropy=    -1437.73106476  energy(sigma->0) =    -1437.73015764
 
 d Force = 0.2413081E-01[-0.107E+00, 0.156E+00]  d Energy = 0.2418007E-01-0.493E-04
 d Force = 0.4564884E+01[ 0.244E+01, 0.669E+01]  d Ewald  = 0.4567021E+01-0.214E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.729704  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.331017 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5281: real time    0.5889
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4624.03       4587.47

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4015: real time   15.7289


--------------------------------------- Iteration   4717(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1603
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7275: real time    3.7279
       DOS:  cpu time    0.0020: real time    0.0032
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8543: real time    3.9784

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3690358E-01  (-0.3224482E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5855563 magnetization 

  free energy =  -0.143776658271E+04  energy without entropy=  -0.143776566454E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4717(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0717
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6967: real time    3.6971
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8278: real time    3.8640

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6142796E-02  (-0.6756768E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5794749 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.0167  2.0167  1.7641  1.5656  1.5656  1.3539  1.3539  1.1152  1.1152  0.9887
  0.9887  0.7574  0.7574  0.8126  0.8126  0.6650  0.6650  0.5362  0.5362  0.5400
  0.5400  0.3587  0.3587  0.5336  0.5266  0.5266  0.4483  0.4483  0.3697  0.3697
  0.2997  0.2997  0.4220  0.4220  0.3744  0.3744  0.3917  0.3543

  free energy =  -0.143777272551E+04  energy without entropy=  -0.143777192617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4717(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0745
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3113: real time    3.3116
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.4525: real time    3.4818

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2556268E-03  (-0.3759106E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5811465 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7746
  2.0759  1.9823  1.9823  1.4008  1.4008  1.4220  1.4220  1.1533  1.1533  1.0227
  1.0227  0.8532  0.8532  0.7463  0.7463  0.8353  0.6306  0.6306  0.5277  0.5277
  0.3605  0.3605  0.5192  0.5192  0.5225  0.5225  0.4388  0.4388  0.3439  0.3439
  0.2930  0.4447  0.4447  0.3706  0.3706  0.4095  0.4095  0.3547  0.3547

  free energy =  -0.143777298113E+04  energy without entropy=  -0.143777219663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4717(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0718
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.0970: real time    2.0978
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1675: real time    2.1971

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2848963E-04  (-0.4027443E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5811465 magnetization 

  free energy =  -0.143777300962E+04  energy without entropy=  -0.143777225360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5533: real time    0.5535
    STRESS:  cpu time    0.1985: real time    0.1986
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17209.35852-17097.59259-17044.14352  -154.12226  -480.08208   -92.40755
  Hartree  2495.44322  2676.32226  2702.00982  -120.03227  -438.46840  -104.44349
  E(xc)   -3988.86761 -3988.83522 -3986.62870     1.50199    -2.20481     1.09979
  Local    2418.99105  2121.33048  2035.37021   264.47031   932.97560   195.34820
  n-local -2670.24021 -2670.24021 -2670.24021     0.00000     0.00000     0.00000
  augment  1409.59602  1409.59602  1409.59602     0.00000     0.00000     0.00000
  Kinetic 10495.61541 10485.62192 10495.01874     1.23851    -9.59147     4.56456
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.45212   -39.42882   -34.64912    -6.94371     2.62883     4.16151
  in kB     -17.36976   -28.00859   -24.61328    -4.93252     1.86741     2.95616
  external pressure =      -23.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -4.65 kB
  Total+kin.    -0.368      -7.469      -6.105      -2.474       0.580       3.427


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.77300962 eV

  energy  without entropy=    -1437.77225360  energy(sigma->0) =    -1437.77275762
 
 d Force = 0.4335270E-01[-0.893E-01, 0.176E+00]  d Energy = 0.4330554E-01 0.472E-04
 d Force = 0.5339235E+01[ 0.319E+01, 0.749E+01]  d Ewald  = 0.5341414E+01-0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.773010  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.374322 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5377: real time    0.6254
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4627.27       4586.62

    ORTHCH:  cpu time    0.2544: real time    0.2544
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.2398: real time   15.6238


--------------------------------------- Iteration   4718(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0608
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.8049: real time    3.8053
       DOS:  cpu time    0.0018: real time    0.0070
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9310: real time    3.9591

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5200050E-01  (-0.3484537E-02)
 number of electron     895.9999671 magnetization 
 augmentation part      199.5847925 magnetization 

  free energy =  -0.143782498163E+04  energy without entropy=  -0.143782206851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4718(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0846
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6388: real time    3.6392
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7654: real time    3.8173

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6609089E-02  (-0.7203174E-02)
 number of electron     895.9999671 magnetization 
 augmentation part      199.5822763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1912  1.9336  1.9336  1.5140  1.5140  1.2229  1.0555  1.0555  1.1058  1.1058
  0.8388  0.8388  0.7582  0.7582  0.6453  0.6453  0.5173  0.5173  0.6147  0.4033
  0.4033  0.5250  0.5250  0.4597  0.4597  0.2827  0.3157  0.3157  0.3739  0.3739
  0.3952  0.3952  0.3666  0.3780  0.4182  0.4182

  free energy =  -0.143783159072E+04  energy without entropy=  -0.143782897438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4718(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0631
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3793: real time    3.3796
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5088: real time    3.5374

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2879186E-03  (-0.4019235E-03)
 number of electron     895.9999671 magnetization 
 augmentation part      199.5821959 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7710
  2.2079  1.9432  1.9432  1.6475  1.6475  1.2217  1.2217  1.1625  1.1625  0.8555
  0.8228  0.8228  0.7983  0.7983  0.6535  0.6535  0.5500  0.5500  0.6193  0.3951
  0.3951  0.5211  0.5211  0.5360  0.2618  0.4294  0.4294  0.3693  0.3693  0.3329
  0.3329  0.4277  0.4277  0.3873  0.3873  0.3603  0.3603

  free energy =  -0.143783187864E+04  energy without entropy=  -0.143782910014E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4718(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1424: real time    2.1427
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2102: real time    2.2390

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2657164E-04  (-0.4293578E-04)
 number of electron     895.9999671 magnetization 
 augmentation part      199.5821959 magnetization 

  free energy =  -0.143783190521E+04  energy without entropy=  -0.143782924044E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17198.17466-17100.96836-17057.98895  -143.47457  -486.02485   -91.03862
  Hartree  2504.73548  2674.76376  2687.89198  -113.71671  -443.73519  -104.71019
  E(xc)   -3989.01186 -3988.80266 -3986.87166     1.58589    -2.16134     1.07537
  Local    2398.17355  2125.84005  2063.45800   247.69743   943.28138   194.52640
  n-local -2669.91944 -2669.91944 -2669.91944     0.00000     0.00000     0.00000
  augment  1409.70201  1409.70201  1409.70201     0.00000     0.00000     0.00000
  Kinetic 10495.88995 10485.62280 10495.06882     1.18751    -9.17025     4.49409
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.23646   -39.39331   -34.29072    -6.72045     2.18975     4.34704
  in kB     -17.21657   -27.98336   -24.35869    -4.77393     1.55551     3.08795
  external pressure =      -23.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.50 kB
  Total+kin.    -0.285      -7.630      -5.582      -2.099       0.512       3.645


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.83190521 eV

  energy  without entropy=    -1437.82924044  energy(sigma->0) =    -1437.83101695
 
 d Force = 0.5904732E-01[-0.756E-01, 0.194E+00]  d Energy = 0.5889559E-01 0.152E-03
 d Force = 0.6035377E+01[ 0.386E+01, 0.821E+01]  d Ewald  = 0.6037554E+01-0.218E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.831905  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.433218 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5284: real time    0.5855
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4627.27       4585.36

    ORTHCH:  cpu time    0.2574: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3640: real time   15.6472


--------------------------------------- Iteration   4719(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7247: real time    3.7251
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8518: real time    3.8788

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.6284249E-01  (-0.3675642E-02)
 number of electron     895.9999660 magnetization 
 augmentation part      199.5872694 magnetization 

  free energy =  -0.143789472112E+04  energy without entropy=  -0.143789068958E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4719(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0977
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6714: real time    3.6717
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8083: real time    3.8623

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6394618E-02  (-0.6975537E-02)
 number of electron     895.9999660 magnetization 
 augmentation part      199.5822283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.1592  1.9544  1.9544  1.6846  1.6846  1.2390  1.2390  1.2185  1.2185  0.8551
  0.8551  0.8547  0.7858  0.7858  0.6062  0.6062  0.6876  0.6876  0.5403  0.5403
  0.6339  0.3948  0.3948  0.2518  0.3803  0.3803  0.4310  0.4310  0.5364  0.3120
  0.3120  0.4316  0.4316  0.3578  0.3578  0.3699  0.4259  0.4259  0.4248

  free energy =  -0.143790111574E+04  energy without entropy=  -0.143789719878E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4719(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0645
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.3234: real time    3.3237
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4554: real time    3.4813

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2760827E-03  (-0.3847678E-03)
 number of electron     895.9999660 magnetization 
 augmentation part      199.5828320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.1292  2.1292  1.6865  1.6865  1.2920  1.2920  1.2681  1.1058  1.1058  0.8820
  0.8820  0.6778  0.6778  0.6920  0.6920  0.6718  0.6318  0.5134  0.5134  0.3602
  0.3602  0.5054  0.5054  0.4595  0.4595  0.3749  0.3749  0.2836  0.4408  0.4408
  0.3441  0.3441  0.3591  0.4239  0.4114

  free energy =  -0.143790139182E+04  energy without entropy=  -0.143789734222E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4719(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0648
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1523: real time    2.1525
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2219: real time    2.2448

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.3345829E-04  (-0.4426755E-04)
 number of electron     895.9999660 magnetization 
 augmentation part      199.5828320 magnetization 

  free energy =  -0.143790142528E+04  energy without entropy=  -0.143789735076E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0644: real time    0.0648
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17185.84018-17105.53620-17072.38723  -132.79714  -490.77681   -90.06268
  Hartree  2514.48437  2672.63711  2672.80475  -107.76901  -447.93493  -105.09993
  E(xc)   -3989.16491 -3988.76058 -3987.12624     1.65344    -2.09753     1.04222
  Local    2375.65268  2131.97423  2093.06352   231.47855   951.30705   194.23111
  n-local -2669.60972 -2669.60972 -2669.60972     0.00000     0.00000     0.00000
  augment  1409.82125  1409.82125  1409.82125     0.00000     0.00000     0.00000
  Kinetic 10496.10634 10485.68923 10495.13011     1.04347    -8.81100     4.49241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.18164   -39.41615   -33.93503    -6.39070     1.68679     4.60313
  in kB     -17.17763   -27.99958   -24.10603    -4.53969     1.19822     3.26987
  external pressure =      -23.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.40 kB
  Total+kin.    -0.308      -7.844      -5.061      -1.686       0.412       3.907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.90142528 eV

  energy  without entropy=    -1437.89735076  energy(sigma->0) =    -1437.90006711
 
 d Force = 0.6962434E-01[-0.671E-01, 0.206E+00]  d Energy = 0.6952007E-01 0.104E-03
 d Force = 0.6629428E+01[ 0.442E+01, 0.884E+01]  d Ewald  = 0.6631602E+01-0.217E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1337


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.901425  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.502738 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5350: real time    0.7652
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36845.16 KBytes
  max/ min on nodes  :       4626.84       4584.66

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.2860: real time   15.7640


--------------------------------------- Iteration   4720(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1029
    SETDIJ:  cpu time    0.0256: real time    0.0262
     EDDAV:  cpu time    3.7234: real time    3.7237
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8510: real time    3.9170

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6815823E-01  (-0.3594604E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5867786 magnetization 

  free energy =  -0.143796955005E+04  energy without entropy=  -0.143796473484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4720(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0935
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6893: real time    3.6896
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8775

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5538663E-02  (-0.6177894E-02)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5854873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.1619  2.0062  1.7420  1.6698  1.3411  1.3411  1.2880  1.0957  1.0957  0.9716
  0.9716  0.7333  0.7333  0.7085  0.7085  0.6832  0.6790  0.5364  0.5364  0.5355
  0.5355  0.3875  0.3875  0.4163  0.4163  0.4361  0.4361  0.2818  0.4910  0.3800
  0.3800  0.3191  0.3411  0.3673  0.4250  0.4238  0.4238

  free energy =  -0.143797508872E+04  energy without entropy=  -0.143797071585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4720(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0640
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    3.3364: real time    3.3367
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4708: real time    3.4965

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2588985E-03  (-0.3349911E-03)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5851771 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7702
  2.1739  2.0854  1.7018  1.7018  1.3505  1.3505  1.2785  1.1252  1.1252  0.9828
  0.9828  0.8381  0.8381  0.7411  0.6952  0.6952  0.5523  0.5523  0.4683  0.4683
  0.5709  0.5709  0.5896  0.3793  0.3793  0.2836  0.3041  0.4311  0.4311  0.4347
  0.4347  0.3817  0.3817  0.4405  0.4298  0.3935  0.3616  0.3604

  free energy =  -0.143797534762E+04  energy without entropy=  -0.143797093488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4720(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.1038: real time    2.1040
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1760: real time    2.1942

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.2478559E-04  (-0.3824485E-04)
 number of electron     895.9999657 magnetization 
 augmentation part      199.5851771 magnetization 

  free energy =  -0.143797537240E+04  energy without entropy=  -0.143797094336E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0385: real time    0.0385
    FORNL :  cpu time    0.5647: real time    0.5649
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0653: real time    0.0654
    FORHAR:  cpu time    0.0431: real time    0.0432
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17172.39030-17111.10458-17087.37178  -122.19940  -494.26195   -89.55329
  Hartree  2525.22436  2670.11834  2657.25607  -102.13206  -451.12219  -105.94739
  E(xc)   -3989.31606 -3988.70759 -3987.37838     1.70063    -2.01521     1.00025
  Local    2351.04215  2139.48142  2123.81874   215.82077   957.08134   194.86846
  n-local -2669.28502 -2669.28502 -2669.28502     0.00000     0.00000     0.00000
  augment  1409.97794  1409.97794  1409.97794     0.00000     0.00000     0.00000
  Kinetic 10496.24146 10485.85428 10495.15225     0.86312    -8.53923     4.55704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.13694   -39.29668   -33.46165    -5.94694     1.14276     4.92507
  in kB     -17.14587   -27.91472   -23.76976    -4.22445     0.81177     3.49856
  external pressure =      -22.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.25 kB
  Total+kin.    -0.330      -7.965      -4.460      -1.230       0.290       4.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.97537240 eV

  energy  without entropy=    -1437.97094336  energy(sigma->0) =    -1437.97389605
 
 d Force = 0.7384214E-01[-0.655E-01, 0.213E+00]  d Energy = 0.7394712E-01-0.105E-03
 d Force = 0.7100786E+01[ 0.486E+01, 0.934E+01]  d Ewald  = 0.7102922E+01-0.214E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.975372  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.576685 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5378: real time    0.5928
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36842.62 KBytes
  max/ min on nodes  :       4630.64       4582.83

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.2998: real time   15.5784


--------------------------------------- Iteration   4721(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0617
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7525: real time    3.7529
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8801: real time    3.9046

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.6457186E-01  (-0.4537451E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5928181 magnetization 

  free energy =  -0.143803991947E+04  energy without entropy=  -0.143803652279E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4721(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0766
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6720: real time    3.6723
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8442

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6482577E-02  (-0.7076665E-02)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5890840 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.1369  2.1369  1.7033  1.6297  1.2861  1.2861  1.1667  1.0426  1.0426  0.9138
  0.9138  0.6184  0.6184  0.7560  0.7560  0.7574  0.7574  0.4917  0.4917  0.4648
  0.4648  0.3848  0.3848  0.4508  0.4508  0.2648  0.4912  0.3964  0.3964  0.3285
  0.4084  0.4084  0.3693  0.3693  0.3560

  free energy =  -0.143804640205E+04  energy without entropy=  -0.143804296187E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4721(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0755
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4537: real time    3.4540
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5839: real time    3.6231

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2704092E-03  (-0.4101735E-03)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5883691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7673
  2.1409  2.1409  1.7199  1.7199  1.2667  1.2667  1.2085  1.0570  1.0570  0.9097
  0.9097  0.6359  0.6359  0.7783  0.7783  0.7524  0.7524  0.5032  0.5032  0.4411
  0.4411  0.3803  0.3803  0.2615  0.4735  0.4735  0.4575  0.4575  0.4647  0.4647
  0.3917  0.3917  0.3662  0.3662  0.3272  0.3487

  free energy =  -0.143804667246E+04  energy without entropy=  -0.143804341986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4721(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0702
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1114: real time    2.1116
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1854: real time    2.2097

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1509833E-04  (-0.4618384E-04)
 number of electron     895.9999672 magnetization 
 augmentation part      199.5883691 magnetization 

  free energy =  -0.143804668756E+04  energy without entropy=  -0.143804329574E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0595: real time    0.0595
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5645: real time    0.5647
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17157.88506-17117.45047-17102.96796  -111.79487  -496.42378   -89.57705
  Hartree  2537.01469  2667.17047  2640.81888   -97.00837  -453.25917  -107.11908
  E(xc)   -3989.46921 -3988.64703 -3987.63267     1.72763    -1.91530     0.95076
  Local    2324.32876  2148.17693  2156.15235   201.06943   960.54765   196.35144
  n-local -2669.01511 -2669.01511 -2669.01511     0.00000     0.00000     0.00000
  augment  1410.15784  1410.15784  1410.15784     0.00000     0.00000     0.00000
  Kinetic 10496.29075 10486.16540 10495.17618     0.64998    -8.35374     4.69014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.20883   -39.07345   -32.94197    -5.35619     0.59566     5.29621
  in kB     -17.19694   -27.75615   -23.40060    -3.80481     0.42313     3.76221
  external pressure =      -22.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.09 kB
  Total+kin.    -0.426      -8.017      -3.834      -0.709       0.165       4.520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.04668756 eV

  energy  without entropy=    -1438.04329574  energy(sigma->0) =    -1438.04555695
 
 d Force = 0.7120000E-01[-0.704E-01, 0.213E+00]  d Energy = 0.7131515E-01-0.115E-03
 d Force = 0.7435021E+01[ 0.515E+01, 0.972E+01]  d Ewald  = 0.7437069E+01-0.205E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1056


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.046688  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.648000 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5323: real time    0.7051
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36835.88 KBytes
  max/ min on nodes  :       4626.84       4581.70

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4162: real time   15.8115


--------------------------------------- Iteration   4722(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0808
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6961: real time    3.6964
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0599: real time    0.0602
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8254: real time    3.8686

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5482471E-01  (-0.4279327E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.5951580 magnetization 

  free energy =  -0.143810149717E+04  energy without entropy=  -0.143810032390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4722(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0646
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6677: real time    3.6680
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7987: real time    3.8275

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6699870E-02  (-0.7321729E-02)
 number of electron     895.9999684 magnetization 
 augmentation part      199.5893637 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7714
  2.1704  2.1704  1.9282  1.6296  1.3503  1.3503  1.1735  1.0351  1.0351  0.9484
  0.9484  0.8612  0.8612  0.7342  0.7342  0.5825  0.5825  0.5986  0.5986  0.4919
  0.4919  0.4959  0.4959  0.3703  0.3703  0.5633  0.2608  0.4637  0.4637  0.4554
  0.4405  0.4405  0.3290  0.3888  0.3888  0.3773  0.3773  0.3545

  free energy =  -0.143810819704E+04  energy without entropy=  -0.143810728065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4722(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0637
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3620: real time    3.3623
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4945: real time    3.5224

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3069904E-03  (-0.3864580E-03)
 number of electron     895.9999684 magnetization 
 augmentation part      199.5900933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1762  2.1762  1.9278  1.5449  1.4732  1.2960  1.2960  1.0840  1.0840  0.9874
  0.9874  0.8906  0.8906  0.7554  0.7554  0.5842  0.5842  0.7183  0.7183  0.5152
  0.5152  0.4556  0.4556  0.5440  0.3864  0.3864  0.4200  0.4200  0.4594  0.4594
  0.2711  0.4458  0.4037  0.4037  0.3435  0.3435  0.4118  0.3600  0.3600

  free energy =  -0.143810850403E+04  energy without entropy=  -0.143810763019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4722(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0818
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1132: real time    2.1134
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1771: real time    2.2239

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2622341E-04  (-0.4165037E-04)
 number of electron     895.9999684 magnetization 
 augmentation part      199.5900933 magnetization 

  free energy =  -0.143810853025E+04  energy without entropy=  -0.143810762196E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5573: real time    0.5575
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0648
    FORHAR:  cpu time    0.0417: real time    0.0420
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17142.41414-17124.32785-17119.18837  -101.69923  -497.22668   -90.18834
  Hartree  2549.41208  2663.80149  2623.79458   -92.36993  -454.24315  -108.68805
  E(xc)   -3989.64045 -3988.59496 -3987.89691     1.72874    -1.80254     0.89575
  Local    2296.00239  2157.73020  2189.66815   187.22920   961.55766   198.80090
  n-local -2668.82094 -2668.82094 -2668.82094     0.00000     0.00000     0.00000
  augment  1410.31690  1410.31690  1410.31690     0.00000     0.00000     0.00000
  Kinetic 10496.25768 10486.63664 10495.19901     0.46927    -8.23998     4.87704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.51795   -38.89001   -32.55907    -4.64195     0.04531     5.69731
  in kB     -17.41653   -27.62583   -23.12860    -3.29745     0.03218     4.04713
  external pressure =      -22.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -4.03 kB
  Total+kin.    -0.684      -8.099      -3.316      -0.139       0.032       4.842


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.10853025 eV

  energy  without entropy=    -1438.10762196  energy(sigma->0) =    -1438.10822749
 
 d Force = 0.6166451E-01[-0.824E-01, 0.206E+00]  d Energy = 0.6184269E-01-0.178E-03
 d Force = 0.7624461E+01[ 0.530E+01, 0.995E+01]  d Ewald  = 0.7626421E+01-0.196E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1186


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.108530  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.709843 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5367: real time    0.7115
    FEWALD:  cpu time    0.0085: real time    0.0087

 real space projection operators:
  total allocation   :      36838.41 KBytes
  max/ min on nodes  :       4629.09       4585.92

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.2702: real time   15.7067


--------------------------------------- Iteration   4723(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0807
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7691: real time    3.7694
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8967: real time    3.9399

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.3881930E-01  (-0.4039323E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.5952142 magnetization 

  free energy =  -0.143814732333E+04  energy without entropy=  -0.143815021570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4723(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0781
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6366: real time    3.6369
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7665: real time    3.8090

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6402308E-02  (-0.7083580E-02)
 number of electron     895.9999647 magnetization 
 augmentation part      199.5929511 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7704
  2.2807  2.0251  1.8359  1.5206  1.5206  1.3022  1.3022  1.0113  0.8692  0.8692
  0.7967  0.7967  0.6271  0.6271  0.7956  0.7273  0.7273  0.5894  0.5894  0.4810
  0.4810  0.3869  0.3869  0.4420  0.4420  0.4907  0.4595  0.4595  0.3826  0.3826
  0.3082  0.3624  0.3624  0.3362  0.3467  0.4087

  free energy =  -0.143815372564E+04  energy without entropy=  -0.143815675662E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4723(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0623: real time    0.0941
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3999: real time    3.4002
       DOS:  cpu time    0.0019: real time    0.0070
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5563: real time    3.5938

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2361386E-03  (-0.4177618E-03)
 number of electron     895.9999647 magnetization 
 augmentation part      199.5932497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7712
  2.2551  2.0566  1.9065  1.5267  1.5267  1.2985  1.2985  1.0219  0.9445  0.9445
  0.7439  0.7439  0.8045  0.7633  0.7633  0.7169  0.7169  0.5778  0.5778  0.4722
  0.4722  0.3934  0.3934  0.2573  0.4970  0.4970  0.4017  0.4017  0.5056  0.3863
  0.3863  0.3575  0.3575  0.3475  0.4075  0.4075  0.4060

  free energy =  -0.143815396177E+04  energy without entropy=  -0.143815703738E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4723(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0766
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1577: real time    2.1579
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2212: real time    2.2618

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2480204E-04  (-0.4943423E-04)
 number of electron     895.9999647 magnetization 
 augmentation part      199.5932497 magnetization 

  free energy =  -0.143815398658E+04  energy without entropy=  -0.143815702332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5636: real time    0.5639
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.09498-17131.47352-17136.03107   -92.02737  -496.65577   -91.42834
  Hartree  2562.40793  2660.46273  2605.94363   -88.32156  -454.34899  -110.58668
  E(xc)   -3989.82246 -3988.55828 -3988.16126     1.70314    -1.68300     0.83783
  Local    2266.29816  2167.51549  2224.71102   174.50692   960.39517   202.14367
  n-local -2668.73029 -2668.73029 -2668.73029     0.00000     0.00000     0.00000
  augment  1410.47801  1410.47801  1410.47801     0.00000     0.00000     0.00000
  Kinetic 10496.16914 10487.33606 10495.19211     0.34182    -8.17342     5.11879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.92597   -38.60127   -32.22933    -3.79706    -0.46601     6.08526
  in kB     -17.70636   -27.42073   -22.89437    -2.69727    -0.33104     4.32272
  external pressure =      -22.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -3.99 kB
  Total+kin.    -1.006      -8.103      -2.850       0.483      -0.086       5.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.15398658 eV

  energy  without entropy=    -1438.15702332  energy(sigma->0) =    -1438.15499883
 
 d Force = 0.4532658E-01[-0.101E+00, 0.192E+00]  d Energy = 0.4545633E-01-0.130E-03
 d Force = 0.7667626E+01[ 0.531E+01, 0.100E+02]  d Ewald  = 0.7669426E+01-0.180E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1070


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.153987  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.755299 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5355: real time    0.5919
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36843.61 KBytes
  max/ min on nodes  :       4627.97       4588.45

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.4115: real time   15.7090


--------------------------------------- Iteration   4724(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0756
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7669: real time    3.7672
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9341

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1450954E-01  (-0.4331780E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.6017371 magnetization 

  free energy =  -0.143816847131E+04  energy without entropy=  -0.143817634245E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4724(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0980
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6294: real time    3.6297
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.8237

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7591857E-02  (-0.8218660E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.5966489 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7721
  2.2720  2.0143  1.7926  1.7926  1.3146  1.3146  1.2529  1.2529  1.0481  1.0481
  0.7944  0.7944  0.8367  0.8139  0.8139  0.6833  0.6833  0.5164  0.5164  0.5469
  0.5469  0.5164  0.5164  0.3866  0.3866  0.2566  0.4283  0.4283  0.5124  0.5124
  0.3847  0.3847  0.4832  0.3552  0.3552  0.3555  0.4026  0.4026  0.3966

  free energy =  -0.143817606317E+04  energy without entropy=  -0.143818397047E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4724(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0592: real time    0.0922
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3973: real time    3.3976
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5505: real time    3.5870

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3411911E-03  (-0.4469170E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.5970388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.2484  2.0287  1.8014  1.8014  1.1411  1.1411  1.1413  1.1413  1.0436  1.0436
  0.7751  0.7751  0.7680  0.7680  0.5880  0.5880  0.4824  0.4824  0.5907  0.5907
  0.5199  0.5199  0.2354  0.3940  0.3940  0.5040  0.4345  0.4345  0.3993  0.3993
  0.3604  0.3604  0.3876  0.3850  0.3850

  free energy =  -0.143817640436E+04  energy without entropy=  -0.143818446278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4724(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0881
    SETDIJ:  cpu time    0.0254: real time    0.0259
     EDDAV:  cpu time    2.1705: real time    2.1707
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2341: real time    2.2833

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2514620E-04  (-0.5023143E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.5970388 magnetization 

  free energy =  -0.143817642950E+04  energy without entropy=  -0.143818450913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5665: real time    0.5667
    STRESS:  cpu time    0.2129: real time    0.2129
    FORCOR:  cpu time    0.0790: real time    0.0792
    FORHAR:  cpu time    0.0520: real time    0.0522
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.07283-17138.61775-17153.47815   -82.89124  -494.71640   -93.32150
  Hartree  2575.76333  2657.11588  2587.60836   -84.77913  -453.27467  -112.88483
  E(xc)   -3990.01578 -3988.53444 -3988.42788     1.65087    -1.56339     0.77673
  Local    2235.61187  2177.32724  2260.86106   162.89551   956.72628   206.51668
  n-local -2668.78393 -2668.78393 -2668.78393     0.00000     0.00000     0.00000
  augment  1410.63672  1410.63672  1410.63672     0.00000     0.00000     0.00000
  Kinetic 10496.09543 10488.28748 10495.22428     0.29691    -8.11233     5.41665
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.39666   -38.20028   -31.99102    -2.82708    -0.94050     6.50372
  in kB     -18.04073   -27.13588   -22.72508    -2.00824    -0.66809     4.61997
  external pressure =      -22.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -3.95 kB
  Total+kin.    -1.368      -8.021      -2.466       1.154      -0.197       5.433


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17642950 eV

  energy  without entropy=    -1438.18450913  energy(sigma->0) =    -1438.17912271
 
 d Force = 0.2266273E-01[-0.126E+00, 0.171E+00]  d Energy = 0.2244293E-01 0.220E-03
 d Force = 0.7567604E+01[ 0.517E+01, 0.997E+01]  d Ewald  = 0.7569246E+01-0.164E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0893: real time    0.1105


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.176430  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.777742 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5340: real time    0.5883
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36841.08 KBytes
  max/ min on nodes  :       4625.30       4586.91

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4653: real time   15.7597


--------------------------------------- Iteration   4725(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0630
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7529: real time    3.7533
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8810: real time    3.9077

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1278685E-01  (-0.3817661E-02)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6060857 magnetization 

  free energy =  -0.143816361751E+04  energy without entropy=  -0.143817720169E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4725(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0733
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6179: real time    3.6183
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7507: real time    3.7876

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6946829E-02  (-0.7540093E-02)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6008832 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.2918  2.0613  1.7650  1.7650  1.2926  1.2926  1.1487  1.0623  1.0623  1.0092
  1.0092  0.8500  0.8500  0.7264  0.7264  0.5632  0.5632  0.4895  0.4895  0.6216
  0.6216  0.3909  0.3909  0.4803  0.4803  0.5152  0.5096  0.5096  0.3484  0.3484
  0.3305  0.3889  0.3889  0.3691  0.3782  0.3782  0.4090

  free energy =  -0.143817056434E+04  energy without entropy=  -0.143818459912E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4725(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0763
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3758: real time    3.3761
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5211: real time    3.5466

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2883710E-03  (-0.4218834E-03)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6026419 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7771
  2.3016  2.0591  1.7788  1.7788  1.3147  1.3147  1.1554  1.0598  1.0598  0.9046
  0.9046  1.0028  1.0028  0.5613  0.5613  0.7163  0.7163  0.4972  0.4972  0.6101
  0.6101  0.5356  0.5356  0.3862  0.3862  0.3360  0.3360  0.5061  0.5061  0.4823
  0.4355  0.4355  0.3377  0.3624  0.3624  0.3848  0.3962  0.3962

  free energy =  -0.143817085271E+04  energy without entropy=  -0.143818474727E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4725(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0638
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1496: real time    2.1499
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2137: real time    2.2412

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2787968E-04  (-0.4399965E-04)
 number of electron     895.9999683 magnetization 
 augmentation part      199.6026419 magnetization 

  free energy =  -0.143817088059E+04  energy without entropy=  -0.143818483321E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5633: real time    0.5635
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.51671-17145.49201-17171.49476   -74.39452  -491.43391   -95.87592
  Hartree  2589.49314  2653.95319  2569.08129   -81.78603  -451.22767  -115.56042
  E(xc)   -3990.21929 -3988.52688 -3988.69066     1.57441    -1.44452     0.71503
  Local    2204.17393  2186.76829  2297.83443   152.53492   950.81088   211.87998
  n-local -2668.99473 -2668.99473 -2668.99473     0.00000     0.00000     0.00000
  augment  1410.79919  1410.79919  1410.79919     0.00000     0.00000     0.00000
  Kinetic 10496.06265 10489.49441 10495.24572     0.36238    -8.03594     5.74863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.83328   -37.63003   -31.85101    -1.70883    -1.33117     6.90728
  in kB     -18.35088   -26.73080   -22.62562    -1.21388    -0.94561     4.90665
  external pressure =      -22.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -3.89 kB
  Total+kin.    -1.701      -7.808      -2.168       1.892      -0.272       5.704


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.17088059 eV

  energy  without entropy=    -1438.18483321  energy(sigma->0) =    -1438.17553146
 
 d Force =-0.5262331E-02[-0.155E+00, 0.145E+00]  d Energy =-0.5548915E-02 0.287E-03
 d Force = 0.7333298E+01[ 0.490E+01, 0.977E+01]  d Ewald  = 0.7334760E+01-0.146E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1154


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0081

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.170881  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.772193 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5324: real time    0.6473
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36850.08 KBytes
  max/ min on nodes  :       4622.20       4590.84

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.3320: real time   15.6533


--------------------------------------- Iteration   4726(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7344: real time    3.7347
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0639: real time    0.0643
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.8910

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.4570331E-01  (-0.4682882E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6128077 magnetization 

  free energy =  -0.143812514940E+04  energy without entropy=  -0.143814596710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4726(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6313: real time    3.6324
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7644: real time    3.7939

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7829259E-02  (-0.8411465E-02)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6084913 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7754
  2.3513  2.0442  1.9129  1.4169  1.2178  1.2178  1.2360  1.2360  1.0056  0.8877
  0.8877  0.8258  0.6035  0.6035  0.6216  0.6216  0.7306  0.4786  0.4786  0.3754
  0.3754  0.2918  0.3912  0.3912  0.5662  0.5662  0.4072  0.4072  0.3402  0.3642
  0.5057  0.4672  0.4672  0.4268  0.4170

  free energy =  -0.143813297866E+04  energy without entropy=  -0.143815371476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4726(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0816
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3630: real time    3.3634
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5030: real time    3.5399

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3375485E-03  (-0.4578555E-03)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6086520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.3396  2.0485  1.8875  1.5643  1.2558  1.2558  1.2130  1.2130  0.9505  0.9505
  0.9608  0.8424  0.8424  0.6317  0.6317  0.5172  0.5172  0.5546  0.5546  0.3455
  0.3455  0.4304  0.4304  0.5490  0.5490  0.3894  0.3894  0.5171  0.3327  0.3327
  0.3734  0.4097  0.4097  0.4391  0.4391  0.4332

  free energy =  -0.143813331621E+04  energy without entropy=  -0.143815412322E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4726(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0650
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2080: real time    2.2082
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2802: real time    2.3017

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3505283E-04  (-0.4975323E-04)
 number of electron     895.9999732 magnetization 
 augmentation part      199.6086520 magnetization 

  free energy =  -0.143813335126E+04  energy without entropy=  -0.143815410145E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5645: real time    0.5648
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0644: real time    0.0662
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17073.61437-17151.83970-17190.02930   -66.62950  -486.85245   -99.08351
  Hartree  2603.52452  2651.08441  2550.41275   -79.43278  -448.11520  -118.63053
  E(xc)   -3990.43440 -3988.53680 -3988.94983     1.47330    -1.33573     0.65055
  Local    2172.23310  2195.48959  2335.50644   143.58621   942.55760   218.23185
  n-local -2669.34565 -2669.34565 -2669.34565     0.00000     0.00000     0.00000
  augment  1410.96377  1410.96377  1410.96377     0.00000     0.00000     0.00000
  Kinetic 10496.10297 10490.89085 10495.26467     0.52790    -7.91404     6.12993
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.20154   -36.92500   -31.80862    -0.47486    -1.65982     7.29830
  in kB     -18.61248   -26.22998   -22.59552    -0.33732    -1.17907     5.18441
  external pressure =      -22.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -3.81 kB
  Total+kin.    -1.985      -7.486      -1.960       2.675      -0.329       5.951


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.13335126 eV

  energy  without entropy=    -1438.15410145  energy(sigma->0) =    -1438.14026799
 
 d Force =-0.3735167E-01[-0.189E+00, 0.114E+00]  d Energy =-0.3752933E-01 0.178E-03
 d Force = 0.6978870E+01[ 0.451E+01, 0.945E+01]  d Ewald  = 0.6980140E+01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1779


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.133351  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.734664 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5308: real time    0.6342
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36854.44 KBytes
  max/ min on nodes  :       4621.64       4592.81

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.3959: real time   15.7960


--------------------------------------- Iteration   4727(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0654
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7839: real time    3.7843
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9140: real time    3.9415

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.8085786E-01  (-0.5944248E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6209428 magnetization 

  free energy =  -0.143805245835E+04  energy without entropy=  -0.143808067310E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4727(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0742
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6597: real time    3.6600
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7955: real time    3.8282

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8655119E-02  (-0.9248111E-02)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6184391 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.3404  2.0700  1.8599  1.6562  1.2601  1.2601  1.2577  1.2577  1.0382  1.0382
  0.9745  0.9745  0.9749  0.6444  0.6444  0.5604  0.5604  0.4803  0.4803  0.5931
  0.5931  0.3622  0.3622  0.5462  0.5462  0.5533  0.2953  0.3854  0.3854  0.3447
  0.3447  0.4297  0.4297  0.4599  0.4203  0.4203  0.3914  0.3914

  free energy =  -0.143806111347E+04  energy without entropy=  -0.143808954736E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4727(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0626
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4131: real time    3.4135
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5442: real time    3.5713

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3730933E-03  (-0.5041055E-03)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6176623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.3327  2.0996  1.8555  1.7074  1.3007  1.3007  1.2686  1.2686  1.0296  1.0296
  0.9743  0.9743  0.9588  0.7096  0.7096  0.6363  0.6363  0.5557  0.5557  0.4855
  0.4855  0.3727  0.3727  0.5419  0.5419  0.5495  0.4503  0.4503  0.3621  0.3621
  0.4236  0.4236  0.3113  0.3347  0.4503  0.3821  0.3821  0.4095  0.4095

  free energy =  -0.143806148656E+04  energy without entropy=  -0.143808999395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4727(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0639
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2579: real time    2.2581
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3209: real time    2.3493

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3522742E-04  (-0.5576098E-04)
 number of electron     895.9999819 magnetization 
 augmentation part      199.6176623 magnetization 

  free energy =  -0.143806152179E+04  energy without entropy=  -0.143809006175E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0641: real time    0.0699
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.56688-17157.42177-17209.01624   -59.67400  -481.03193  -102.91904
  Hartree  2617.76361  2648.70409  2531.54477   -77.69513  -444.26049  -121.97628
  E(xc)   -3990.66021 -3988.56765 -3989.20199     1.35050    -1.23433     0.58420
  Local    2140.09987  2203.08589  2373.88651   136.08945   932.40226   225.41095
  n-local -2669.83335 -2669.83335 -2669.83335     0.00000     0.00000     0.00000
  augment  1411.12375  1411.12375  1411.12375     0.00000     0.00000     0.00000
  Kinetic 10496.27325 10492.44383 10495.29230     0.78246    -7.74408     6.54977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.43144   -36.09668   -31.83572     0.85328    -1.86857     7.64960
  in kB     -18.77579   -25.64158   -22.61476     0.60614    -1.32736     5.43396
  external pressure =      -22.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -3.68 kB
  Total+kin.    -2.169      -7.059      -1.820       3.490      -0.330       6.158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.06152179 eV

  energy  without entropy=    -1438.09006175  energy(sigma->0) =    -1438.07103511
 
 d Force =-0.7166386E-01[-0.224E+00, 0.804E-01]  d Energy =-0.7182947E-01 0.166E-03
 d Force = 0.6520404E+01[ 0.402E+01, 0.902E+01]  d Ewald  = 0.6521494E+01-0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.061522  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.662834 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5272: real time    0.5845
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4622.34       4594.08

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5158: real time   15.7874


--------------------------------------- Iteration   4728(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0850
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7748: real time    3.7753
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9046: real time    3.9512

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1158814E+00  (-0.6209250E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6295751 magnetization 

  free energy =  -0.143794560513E+04  energy without entropy=  -0.143798252721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4728(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1223: real time    0.1554
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6267: real time    3.6270
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8420: real time    3.8760

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8770097E-02  (-0.9346822E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6261819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7837
  2.2516  2.1431  1.6856  1.6856  1.4371  1.3253  1.3253  1.1761  1.1761  1.0073
  0.8551  0.8551  0.6902  0.6902  0.5609  0.5609  0.6920  0.5727  0.5727  0.4668
  0.4668  0.3027  0.3876  0.3876  0.4477  0.4477  0.4697  0.4697  0.4129  0.4129
  0.4552  0.3397  0.3397  0.3477  0.3975  0.3975

  free energy =  -0.143795437522E+04  energy without entropy=  -0.143799108653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4728(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0774
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4256: real time    3.4260
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5543: real time    3.5975

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4081559E-03  (-0.5247667E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6271248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.2368  2.1321  1.7516  1.7516  1.4113  1.3488  1.3488  1.2317  1.2317  0.9761
  0.9761  0.7313  0.7313  0.6643  0.6643  0.7076  0.7076  0.5579  0.5579  0.4642
  0.4642  0.4514  0.4514  0.4728  0.4728  0.3793  0.3793  0.2847  0.4567  0.3994
  0.3994  0.3334  0.3511  0.3511  0.4103  0.4103  0.3877

  free energy =  -0.143795478338E+04  energy without entropy=  -0.143799173849E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4728(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0663
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2552: real time    2.2555
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3173: real time    2.3486

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3974628E-04  (-0.5904181E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.6271248 magnetization 

  free energy =  -0.143795482313E+04  energy without entropy=  -0.143799170969E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5601: real time    0.5605
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0663: real time    0.0665
    FORHAR:  cpu time    0.0428: real time    0.0429
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17037.57939-17162.02372-17228.37886   -53.58761  -474.04851  -107.34133
  Hartree  2631.69094  2647.18633  2512.59472   -76.59742  -439.42410  -125.73633
  E(xc)   -3990.90200 -3988.62084 -3989.45067     1.21019    -1.14031     0.51555
  Local    2108.45072  2208.93872  2412.71714   130.12466   920.15555   233.49071
  n-local -2670.45697 -2670.45697 -2670.45697     0.00000     0.00000     0.00000
  augment  1411.26436  1411.26436  1411.26436     0.00000     0.00000     0.00000
  Kinetic 10496.60691 10494.07601 10495.34697     1.10277    -7.52519     6.99300
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.55692   -35.26758   -31.99480     2.25261    -1.98256     7.92159
  in kB     -18.86493   -25.05262   -22.72777     1.60016    -1.40833     5.62717
  external pressure =      -22.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -3.56 kB
  Total+kin.    -2.279      -6.612      -1.795       4.324      -0.294       6.300


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.95482313 eV

  energy  without entropy=    -1437.99170969  energy(sigma->0) =    -1437.96711865
 
 d Force =-0.1065321E+00[-0.259E+00, 0.460E-01]  d Energy =-0.1066987E+00 0.167E-03
 d Force = 0.5975975E+01[ 0.345E+01, 0.850E+01]  d Ewald  = 0.5976891E+01-0.915E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1058


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.954823  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.556136 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5311: real time    0.5952
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36865.83 KBytes
  max/ min on nodes  :       4624.45       4592.11

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5802: real time   15.8764


--------------------------------------- Iteration   4729(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0831
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7914: real time    3.7918
       DOS:  cpu time    0.0020: real time    0.0123
    CHARGE:  cpu time    0.0594: real time    0.0626
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9226: real time    3.9955

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1494260E+00  (-0.5546217E-02)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6385485 magnetization 

  free energy =  -0.143780535738E+04  energy without entropy=  -0.143785038825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4729(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0340: real time    0.1092
    SETDIJ:  cpu time    0.0249: real time    0.0261
     EDDAV:  cpu time    3.6045: real time    3.6168
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0085: real time    0.0087
    --------------------------------------------
      LOOP:  cpu time    3.7339: real time    3.8060

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8029395E-02  (-0.8635151E-02)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6335461 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.1676  2.1676  1.7963  1.7963  1.5595  1.4074  1.4074  1.1089  1.1089  1.1181
  1.1181  0.8747  0.8747  0.6954  0.6954  0.7174  0.5780  0.5780  0.4685  0.4685
  0.4838  0.4838  0.5845  0.5528  0.2774  0.3630  0.3630  0.4779  0.4779  0.3885
  0.3885  0.3333  0.4345  0.4345  0.4327  0.3854  0.3854  0.3974  0.3974

  free energy =  -0.143781338678E+04  energy without entropy=  -0.143785857049E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4729(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0780
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.4240: real time    3.4243
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5559: real time    3.5977

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3600106E-03  (-0.4746116E-03)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6345519 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7825
  2.1361  2.1361  1.8537  1.6567  1.6567  1.3000  1.3000  1.1474  0.8860  0.8860
  0.8930  0.8930  0.8648  0.6753  0.5246  0.5246  0.5973  0.5973  0.4597  0.4597
  0.3792  0.3792  0.3869  0.3869  0.3629  0.3629  0.4650  0.4650  0.3902  0.3902
  0.4172  0.4172  0.3673  0.3673  0.4022

  free energy =  -0.143781374679E+04  energy without entropy=  -0.143785885986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4729(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.1373
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1242: real time    2.1244
       DOS:  cpu time    0.0018: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    2.1868: real time    2.3585

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.3890973E-04  (-0.4882344E-04)
 number of electron     896.0000216 magnetization 
 augmentation part      199.6345519 magnetization 

  free energy =  -0.143781378570E+04  energy without entropy=  -0.143785893790E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0611: real time    0.0611
    FORLOC:  cpu time    0.0352: real time    0.0352
    FORNL :  cpu time    0.5686: real time    0.5689
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0426: real time    0.0428
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17019.85590-17165.46342-17248.02919   -48.40930  -465.99332  -112.29526
  Hartree  2645.49139  2645.95310  2493.72115   -75.99415  -433.86215  -129.53960
  E(xc)   -3991.17199 -3988.70466 -3989.70447     1.05536    -1.05685     0.44342
  Local    2077.21110  2213.38802  2451.67705   125.53720   906.15890   242.01596
  n-local -2671.11378 -2671.11378 -2671.11378     0.00000     0.00000     0.00000
  augment  1411.34950  1411.34950  1411.34950     0.00000     0.00000     0.00000
  Kinetic 10497.12402 10495.67602 10495.40401     1.46617    -7.25388     7.45671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.59714   -34.54670   -32.32721     3.65528    -2.00729     8.08123
  in kB     -18.89350   -24.54053   -22.96390     2.59656    -1.42589     5.74057
  external pressure =      -22.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.49 kB
  Total+kin.    -2.331      -6.218      -1.915       5.132      -0.227       6.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.81378570 eV

  energy  without entropy=    -1437.85893790  energy(sigma->0) =    -1437.82883643
 
 d Force =-0.1408924E+00[-0.293E+00, 0.117E-01]  d Energy =-0.1410374E+00 0.145E-03
 d Force = 0.5365324E+01[ 0.282E+01, 0.791E+01]  d Ewald  = 0.5366077E+01-0.753E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1394


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.813786  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.415098 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5205: real time    0.6136
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4624.45       4594.78

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3588: real time   15.9934


--------------------------------------- Iteration   4730(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0671
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7846: real time    3.7849
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9134: real time    3.9419

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1813816E+00  (-0.4990919E-02)
 number of electron     896.0000328 magnetization 
 augmentation part      199.6439468 magnetization 

  free energy =  -0.143763236518E+04  energy without entropy=  -0.143768443057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4730(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0676
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    3.6642: real time    3.6646
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8025: real time    3.8274

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7442743E-02  (-0.8057176E-02)
 number of electron     896.0000328 magnetization 
 augmentation part      199.6436077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1094  2.1094  1.9316  1.6227  1.6227  1.2975  1.2975  1.1220  1.1220  0.8916
  0.8916  0.8375  0.8375  0.7129  0.7129  0.7261  0.5397  0.5397  0.4714  0.4714
  0.4412  0.4412  0.3799  0.3799  0.2601  0.4251  0.4251  0.3731  0.3731  0.4412
  0.4412  0.3544  0.3626  0.4521  0.4521  0.4255  0.4134

  free energy =  -0.143763980792E+04  energy without entropy=  -0.143769205337E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4730(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0664
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.3592: real time    3.3595
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4873: real time    3.5197

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3257371E-03  (-0.4351050E-03)
 number of electron     896.0000328 magnetization 
 augmentation part      199.6439222 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1384  2.1384  1.8658  1.6368  1.6368  1.3054  1.3054  1.1227  1.1227  0.9142
  0.9142  0.7738  0.7738  0.8499  0.8499  0.7271  0.5093  0.5093  0.5723  0.5723
  0.4460  0.4460  0.3534  0.3534  0.2734  0.3797  0.3797  0.4164  0.4164  0.4510
  0.4510  0.3428  0.3637  0.3637  0.4477  0.4477  0.3907  0.4390

  free energy =  -0.143764013366E+04  energy without entropy=  -0.143769223129E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4730(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0862
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1585: real time    2.1594
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2216: real time    2.2734

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2330936E-04  (-0.4782356E-04)
 number of electron     896.0000328 magnetization 
 augmentation part      199.6439222 magnetization 

  free energy =  -0.143764015697E+04  energy without entropy=  -0.143769229052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0633: real time    0.0637
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17002.59057-17167.59719-17267.87209   -44.15514  -456.97076  -117.71237
  Hartree  2659.11629  2645.65983  2474.97229   -75.86037  -427.62550  -133.74802
  E(xc)   -3991.44982 -3988.80008 -3989.94910     0.89467    -0.98125     0.36927
  Local    2046.74338  2215.77522  2490.74679   122.35351   890.60747   251.33745
  n-local -2671.83933 -2671.83933 -2671.83933     0.00000     0.00000     0.00000
  augment  1411.43126  1411.43126  1411.43126     0.00000     0.00000     0.00000
  Kinetic 10497.82312 10497.19711 10495.51789     1.83973    -6.93839     7.93357
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.39716   -33.80466   -32.62377     5.07239    -1.90844     8.17990
  in kB     -18.75144   -24.01342   -23.17456     3.60322    -1.35567     5.81066
  external pressure =      -21.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.34 kB
  Total+kin.    -2.213      -5.784      -2.031       5.928      -0.105       6.369


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.64015697 eV

  energy  without entropy=    -1437.69229052  energy(sigma->0) =    -1437.65753482
 
 d Force =-0.1731777E+00[-0.325E+00,-0.210E-01]  d Energy =-0.1736287E+00 0.451E-03
 d Force = 0.4710769E+01[ 0.215E+01, 0.727E+01]  d Ewald  = 0.4711350E+01-0.582E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1062


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.640157  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.241470 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5335: real time    0.5855
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4623.05       4597.17

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3844: real time   15.6892


--------------------------------------- Iteration   4731(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0710
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7981: real time    3.7985
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    3.9587

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2108470E+00  (-0.5254147E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6565310 magnetization 

  free energy =  -0.143742928663E+04  energy without entropy=  -0.143748574754E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4731(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0753
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6934: real time    3.6938
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8236: real time    3.8633

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7929805E-02  (-0.8496883E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6544763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.2130  2.0397  2.0397  1.5391  1.5391  1.1548  1.1548  1.1596  1.0096  1.0096
  0.8406  0.8406  0.7078  0.7078  0.5638  0.5638  0.6025  0.4570  0.4570  0.4877
  0.4877  0.3749  0.3749  0.3157  0.4595  0.4595  0.4450  0.4450  0.4085  0.4085
  0.3496  0.3496  0.3542  0.4233  0.4233

  free energy =  -0.143743721643E+04  energy without entropy=  -0.143749380376E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4731(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0335: real time    0.1487
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3270: real time    3.3273
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.4538: real time    3.5699

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3307798E-03  (-0.4352248E-03)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6540722 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2101  2.0777  2.0364  1.5840  1.5840  1.1741  1.1741  1.1640  1.0234  1.0234
  0.8729  0.8729  0.7009  0.7009  0.6318  0.6318  0.6250  0.4433  0.4433  0.4950
  0.4950  0.3751  0.3751  0.4449  0.4449  0.3156  0.4628  0.4628  0.4470  0.4470
  0.3491  0.3491  0.3981  0.3981  0.4487  0.3933

  free energy =  -0.143743754721E+04  energy without entropy=  -0.143749419134E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4731(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0689
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.1779: real time    2.1781
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2498: real time    2.2740

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2413437E-04  (-0.4689672E-04)
 number of electron     896.0000368 magnetization 
 augmentation part      199.6540722 magnetization 

  free energy =  -0.143743757135E+04  energy without entropy=  -0.143749414019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16985.96379-17168.32118-17287.80806   -40.81793  -447.09456  -123.51301
  Hartree  2672.20256  2646.30548  2456.77483   -76.21887  -420.75114  -137.91898
  E(xc)   -3991.72602 -3988.89906 -3990.18010     0.72978    -0.91434     0.29345
  Local    2017.60758  2216.01262  2529.38852   120.54656   873.64711   260.88817
  n-local -2672.60372 -2672.60372 -2672.60372     0.00000     0.00000     0.00000
  augment  1411.52802  1411.52802  1411.52802     0.00000     0.00000     0.00000
  Kinetic 10498.69793 10498.60463 10495.70507     2.21115    -6.57812     8.40506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.88892   -33.00470   -32.82691     6.45069    -1.69105     8.15469
  in kB     -18.39041   -23.44516   -23.31887     4.58230    -1.20125     5.79275
  external pressure =      -21.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -3.09 kB
  Total+kin.    -1.880      -5.281      -2.103       6.679       0.070       6.293


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.43757135 eV

  energy  without entropy=    -1437.49414019  energy(sigma->0) =    -1437.45642763
 
 d Force =-0.2019638E+00[-0.353E+00,-0.507E-01]  d Energy =-0.2025856E+00 0.622E-03
 d Force = 0.4032773E+01[ 0.146E+01, 0.660E+01]  d Ewald  = 0.4033212E+01-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1022


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.437571  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.038884 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5238: real time    0.5835
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4624.59       4598.02

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.3928: real time   15.7446


--------------------------------------- Iteration   4732(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6636: real time    3.6640
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.7907: real time    3.8187

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2348442E+00  (-0.4497207E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6682598 magnetization 

  free energy =  -0.143720270299E+04  energy without entropy=  -0.143726007171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4732(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0681
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6541: real time    3.6544
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8161

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7577920E-02  (-0.8173535E-02)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6656645 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1619  2.1619  1.8584  1.8584  1.7121  1.2654  1.0991  1.0991  1.0215  1.0215
  1.0107  1.0107  0.7521  0.7521  0.7457  0.7457  0.4935  0.4935  0.5874  0.5874
  0.4922  0.4922  0.3740  0.3740  0.4725  0.4725  0.4521  0.4521  0.4668  0.4668
  0.3141  0.3722  0.3722  0.3957  0.3957  0.3562  0.3562  0.3965

  free energy =  -0.143721028091E+04  energy without entropy=  -0.143726767695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4732(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0653
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4482: real time    3.4486
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5866: real time    3.6081

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3125230E-03  (-0.4239698E-03)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6663671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1394  2.1394  1.8791  1.8791  1.7735  1.3531  1.0310  1.0310  1.0416  1.0416
  1.0466  1.0466  0.7757  0.7757  0.6766  0.6766  0.7236  0.7236  0.4796  0.4796
  0.4382  0.4382  0.5838  0.5838  0.4454  0.4454  0.3582  0.3582  0.4730  0.4730
  0.4586  0.4586  0.3147  0.3617  0.3617  0.3973  0.3973  0.4025  0.3848

  free energy =  -0.143721059343E+04  energy without entropy=  -0.143726784030E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4732(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0676
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2055: real time    2.2057
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2789: real time    2.3016

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1696881E-04  (-0.4541005E-04)
 number of electron     896.0000357 magnetization 
 augmentation part      199.6663671 magnetization 

  free energy =  -0.143721061040E+04  energy without entropy=  -0.143726790776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5596: real time    0.5598
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16970.13728-17167.57391-17307.73344   -38.36475  -436.48688  -129.61059
  Hartree  2684.60113  2647.61034  2438.86613   -76.97368  -413.30926  -142.21138
  E(xc)   -3992.00429 -3989.00039 -3990.40010     0.56318    -0.85816     0.22103
  Local    1990.03953  2214.24420  2567.72067   119.95509   855.45209   270.79404
  n-local -2673.38709 -2673.38709 -2673.38709     0.00000     0.00000     0.00000
  augment  1411.63598  1411.63598  1411.63598     0.00000     0.00000     0.00000
  Kinetic 10499.76085 10499.90077 10496.01560     2.58585    -6.16141     8.84947
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.12265   -32.20158   -32.91373     7.76569    -1.36361     8.04257
  in kB     -17.84608   -22.87466   -23.38054     5.51642    -0.96866     5.71311
  external pressure =      -21.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.74 kB
  Total+kin.    -1.366      -4.748      -2.116       7.374       0.291       6.160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.21061040 eV

  energy  without entropy=    -1437.26790776  energy(sigma->0) =    -1437.22970952
 
 d Force =-0.2263005E+00[-0.377E+00,-0.758E-01]  d Energy =-0.2269609E+00 0.660E-03
 d Force = 0.3351597E+01[ 0.779E+00, 0.592E+01]  d Ewald  = 0.3351897E+01-0.301E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.210610  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.811923 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5280: real time    0.6533
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4626.70       4596.05

    ORTHCH:  cpu time    0.2632: real time    0.2634
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3816: real time   15.6975


--------------------------------------- Iteration   4733(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1603
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6393: real time    3.6396
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.7672: real time    3.8892

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2537881E+00  (-0.4356132E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6792861 magnetization 

  free energy =  -0.143695680538E+04  energy without entropy=  -0.143701053249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4733(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0656
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6793: real time    3.6797
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8176: real time    3.8389

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7891706E-02  (-0.8536190E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6763087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.0789  2.0789  1.7426  1.7426  1.6262  1.2411  1.2411  1.1036  1.1036  0.9615
  0.9615  0.8826  0.8826  0.7390  0.7390  0.5351  0.5351  0.7142  0.5714  0.5714
  0.4533  0.4533  0.2491  0.4956  0.4956  0.4259  0.4259  0.3335  0.3335  0.3428
  0.3428  0.4290  0.4290  0.3921  0.4259  0.4259

  free energy =  -0.143696469709E+04  energy without entropy=  -0.143701866605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4733(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0640
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4317: real time    3.4321
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5652: real time    3.5917

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3135488E-03  (-0.4660659E-03)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6763719 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1371  2.1371  1.8207  1.8207  1.5022  1.4389  1.4389  1.0656  1.0656  0.9310
  0.9310  0.9480  0.9480  0.7131  0.7131  0.5179  0.5179  0.6909  0.5976  0.5976
  0.5642  0.4536  0.4536  0.2472  0.4635  0.4635  0.3438  0.3438  0.3287  0.3287
  0.4128  0.4128  0.4364  0.4364  0.4430  0.4227  0.4227

  free energy =  -0.143696501064E+04  energy without entropy=  -0.143701896517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4733(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0745
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2080: real time    2.2082
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2823: real time    2.3078

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2930796E-04  (-0.5031290E-04)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6763719 magnetization 

  free energy =  -0.143696503994E+04  energy without entropy=  -0.143701900052E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16955.25022-17165.33921-17327.54231   -36.74129  -425.27747  -135.91366
  Hartree  2696.38588  2650.25532  2421.35333   -78.03347  -405.65356  -146.56267
  E(xc)   -3992.29786 -3989.12136 -3990.63013     0.39740    -0.81414     0.15496
  Local    1964.08396  2209.75057  2605.50487   120.40681   836.53763   280.87659
  n-local -2674.12178 -2674.12178 -2674.12178     0.00000     0.00000     0.00000
  augment  1411.69688  1411.69688  1411.69688     0.00000     0.00000     0.00000
  Kinetic 10500.87672 10501.03473 10496.36317     2.94262    -5.67621     9.23097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.25790   -31.47632   -33.00744     8.97206    -0.88374     7.78618
  in kB     -17.23180   -22.35946   -23.44710     6.37338    -0.62777     5.53098
  external pressure =      -21.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.39 kB
  Total+kin.    -0.786      -4.240      -2.156       7.987       0.592       5.929


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.96503994 eV

  energy  without entropy=    -1437.01900052  energy(sigma->0) =    -1436.98302680
 
 d Force =-0.2450978E+00[-0.394E+00,-0.962E-01]  d Energy =-0.2455705E+00 0.473E-03
 d Force = 0.2686651E+01[ 0.115E+00, 0.526E+01]  d Ewald  = 0.2686849E+01-0.198E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1030


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.965040  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.566353 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5260: real time    0.6125
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4625.30       4594.08

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3734: real time   15.7522


--------------------------------------- Iteration   4734(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.1262
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6747: real time    3.6750
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    3.8001: real time    3.8918

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) : 0.2657834E+00  (-0.4171016E-02)
 number of electron     896.0000132 magnetization 
 augmentation part      199.6885440 magnetization 

  free energy =  -0.143669922724E+04  energy without entropy=  -0.143674602989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4734(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0651: real time    0.1064
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7235: real time    3.7238
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9256

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8168644E-02  (-0.8814740E-02)
 number of electron     896.0000133 magnetization 
 augmentation part      199.6879236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.0645  2.0645  1.8158  1.8158  1.5278  1.5278  1.5373  1.0824  1.0824  1.0729
  1.0729  0.9054  0.9054  0.7517  0.7517  0.8611  0.5510  0.5510  0.7028  0.7028
  0.4953  0.4953  0.2407  0.3148  0.3148  0.3328  0.3328  0.4523  0.4523  0.3939
  0.3939  0.5269  0.4889  0.4889  0.3616  0.4314  0.4314  0.4682  0.4334

  free energy =  -0.143670739588E+04  energy without entropy=  -0.143675440806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4734(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0636
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4040: real time    3.4043
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5430: real time    3.5632

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3503382E-03  (-0.4744703E-03)
 number of electron     896.0000133 magnetization 
 augmentation part      199.6858730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7921
  2.1217  2.0581  1.8677  1.8677  1.4046  1.4046  1.1614  1.1614  1.1183  0.8767
  0.8550  0.8550  0.6782  0.6782  0.6833  0.6833  0.5850  0.5850  0.4656  0.4656
  0.5994  0.4535  0.4535  0.4456  0.4456  0.3673  0.3673  0.2771  0.3285  0.3285
  0.3743  0.3743  0.4971  0.3861  0.4485

  free energy =  -0.143670774622E+04  energy without entropy=  -0.143675491629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4734(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0655
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2690: real time    2.2692
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3337: real time    2.3629

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2686717E-04  (-0.5893676E-04)
 number of electron     896.0000133 magnetization 
 augmentation part      199.6858730 magnetization 

  free energy =  -0.143670777309E+04  energy without entropy=  -0.143675497824E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5647: real time    0.5650
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16941.41530-17161.64239-17347.12768   -35.87073  -413.60159  -142.32859
  Hartree  2707.13294  2653.42715  2404.43286   -79.31525  -397.52373  -150.67770
  E(xc)   -3992.59681 -3989.25096 -3990.86278     0.23996    -0.78184     0.09549
  Local    1940.16742  2203.27838  2642.35088   121.71272   816.73043   290.78189
  n-local -2674.84051 -2674.84051 -2674.84051     0.00000     0.00000     0.00000
  augment  1411.70882  1411.70882  1411.70882     0.00000     0.00000     0.00000
  Kinetic 10502.08723 10502.07413 10496.82938     3.27039    -5.10986     9.53329
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.38768   -30.87686   -33.14051    10.03709    -0.28659     7.40438
  in kB     -16.61363   -21.93363   -23.54163     7.12993    -0.20358     5.25977
  external pressure =      -20.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.08 kB
  Total+kin.    -0.205      -3.793      -2.245       8.503       0.947       5.617


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.70777309 eV

  energy  without entropy=    -1436.75497824  energy(sigma->0) =    -1436.72350814
 
 d Force =-0.2568293E+00[-0.404E+00,-0.110E+00]  d Energy =-0.2572669E+00 0.438E-03
 d Force = 0.2053834E+01[-0.512E+00, 0.462E+01]  d Ewald  = 0.2053904E+01-0.701E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.707773  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.309086 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5259: real time    0.5971
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36854.30 KBytes
  max/ min on nodes  :       4621.78       4597.03

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5148: real time   15.8412


--------------------------------------- Iteration   4735(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0821
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7471: real time    3.7476
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8738: real time    3.9187

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2719914E+00  (-0.5437580E-02)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6972964 magnetization 

  free energy =  -0.143643575481E+04  energy without entropy=  -0.143647397914E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4735(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0552: real time    0.0812
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6619: real time    3.6623
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8107: real time    3.8392

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9542554E-02  (-0.1014440E-01)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6969364 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.0583  2.0583  2.0309  1.7696  1.4640  1.4640  1.2691  1.2691  1.0156  1.0156
  1.0211  0.8627  0.8627  0.8537  0.6021  0.6021  0.5184  0.5184  0.6422  0.6422
  0.5839  0.5208  0.5208  0.4410  0.4410  0.2704  0.3022  0.3022  0.4397  0.4397
  0.3630  0.3630  0.3953  0.3953  0.4177  0.3995  0.3751

  free energy =  -0.143644529736E+04  energy without entropy=  -0.143648362672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4735(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0847
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3934: real time    3.3943
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5396: real time    3.5736

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3812052E-03  (-0.5659826E-03)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6971273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.0888  2.0888  1.9977  1.7708  1.5178  1.5178  1.2684  1.2684  1.0523  1.0129
  1.0129  0.8846  0.8846  0.8560  0.5964  0.5964  0.6527  0.6527  0.5247  0.5247
  0.5913  0.4496  0.4496  0.5432  0.5432  0.2702  0.3073  0.3073  0.3636  0.3636
  0.3484  0.3484  0.4257  0.4257  0.4409  0.4394  0.4394  0.3780

  free energy =  -0.143644567857E+04  energy without entropy=  -0.143648399361E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4735(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0710: real time    0.1543
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3361: real time    2.3368
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4344: real time    2.5188

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3927550E-04  (-0.6442393E-04)
 number of electron     896.0000043 magnetization 
 augmentation part      199.6971273 magnetization 

  free energy =  -0.143644571785E+04  energy without entropy=  -0.143648400195E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5518: real time    0.5520
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16928.71829-17156.54949-17366.38490   -35.66028  -401.59794  -148.76218
  Hartree  2717.46267  2657.62624  2388.06033   -80.61814  -389.32953  -154.74054
  E(xc)   -3992.88575 -3989.38381 -3991.09582     0.09428    -0.76555     0.04627
  Local    1917.91884  2194.52228  2678.38080   123.60301   796.58359   300.64336
  n-local -2675.57273 -2675.57273 -2675.57273     0.00000     0.00000     0.00000
  augment  1411.71968  1411.71968  1411.71968     0.00000     0.00000     0.00000
  Kinetic 10503.28587 10503.02741 10497.43367     3.54283    -4.46447     9.74140
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.42120   -30.24190   -33.09044    10.96169     0.42610     6.92830
  in kB     -15.92708   -21.48258   -23.50606     7.78673     0.30268     4.92157
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.69 kB
  Total+kin.     0.441      -3.290      -2.226       8.927       1.360       5.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.44571785 eV

  energy  without entropy=    -1436.48400195  energy(sigma->0) =    -1436.45847921
 
 d Force =-0.2614204E+00[-0.406E+00,-0.116E+00]  d Energy =-0.2620552E+00 0.635E-03
 d Force = 0.1467509E+01[-0.109E+01, 0.402E+01]  d Ewald  = 0.1467477E+01 0.319E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.445718  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.047030 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5283: real time    0.6697
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4620.80       4597.31

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6014: real time   16.0386


--------------------------------------- Iteration   4736(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1575
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7566: real time    3.7569
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0026: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    3.8832: real time    4.0053

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2719169E+00  (-0.6828178E-02)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7103988 magnetization 

  free energy =  -0.143617376169E+04  energy without entropy=  -0.143620184983E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4736(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6899: real time    3.6902
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8289: real time    3.8501

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1115737E-01  (-0.1183821E-01)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7049910 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.0868  2.0868  2.0494  1.5473  1.4387  1.3308  1.3308  1.2744  1.0179  1.0179
  0.6966  0.6966  0.6133  0.6133  0.8275  0.7520  0.7520  0.7064  0.7064  0.4161
  0.4161  0.4838  0.4838  0.2463  0.2820  0.2820  0.4067  0.4067  0.4459  0.4459
  0.3733  0.3733  0.3570  0.3904  0.3904

  free energy =  -0.143618491906E+04  energy without entropy=  -0.143621310708E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4736(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0946
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4321: real time    3.4323
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5601: real time    3.6208

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4601003E-03  (-0.6678671E-03)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7071700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7906
  2.0995  2.0995  1.9984  1.6666  1.4252  1.4252  1.2858  1.2858  1.0180  1.0180
  0.7554  0.7554  0.8735  0.7669  0.7669  0.5813  0.5813  0.6962  0.6142  0.6142
  0.4179  0.4179  0.4653  0.4653  0.2503  0.4130  0.4130  0.3214  0.3214  0.3092
  0.3092  0.4602  0.4441  0.3493  0.3892  0.3892

  free energy =  -0.143618537916E+04  energy without entropy=  -0.143621367316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4736(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0630
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.3335: real time    2.3337
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3963: real time    2.4243

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2102979E-04  (-0.7821022E-04)
 number of electron     895.9999972 magnetization 
 augmentation part      199.7071700 magnetization 

  free energy =  -0.143618540019E+04  energy without entropy=  -0.143621360941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0636: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16917.21677-17150.16251-17385.21058   -36.00496  -389.40927  -155.12467
  Hartree  2726.56888  2662.49225  2372.46204   -82.00849  -380.90822  -158.56697
  E(xc)   -3993.17036 -3989.52150 -3991.32682    -0.03768    -0.76049     0.01149
  Local    1898.09550  2183.83930  2713.16026   125.99897   776.08439   310.22179
  n-local -2676.27115 -2676.27115 -2676.27115     0.00000     0.00000     0.00000
  augment  1411.70840  1411.70840  1411.70840     0.00000     0.00000     0.00000
  Kinetic 10504.49281 10503.92302 10498.13310     3.75579    -3.75146     9.81220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.42416   -29.62366   -32.97621    11.70363     1.25494     6.35384
  in kB     -15.21883   -21.04341   -23.42492     8.31377     0.89146     4.51350
  external pressure =      -19.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -1.28 kB
  Total+kin.     1.105      -2.770      -2.181       9.238       1.833       4.814


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.18540019 eV

  energy  without entropy=    -1436.21360941  energy(sigma->0) =    -1436.19480326
 
 d Force =-0.2595008E+00[-0.403E+00,-0.116E+00]  d Energy =-0.2603177E+00 0.817E-03
 d Force = 0.9370999E+00[-0.160E+01, 0.348E+01]  d Ewald  = 0.9369783E+00 0.122E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1017


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.185400  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.786713 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5259: real time    0.5905
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4623.61       4595.48

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6017: real time   15.9962


--------------------------------------- Iteration   4737(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0934
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7304: real time    3.7307
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8599: real time    3.9155

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2617805E+00  (-0.4559412E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7178874 magnetization 

  free energy =  -0.143592359869E+04  energy without entropy=  -0.143594152191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4737(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0659
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6496: real time    3.6499
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7885: real time    3.8100

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9095766E-02  (-0.9708339E-02)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7160414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7878
  2.1315  2.0552  2.0552  1.7633  1.4867  1.4867  1.2970  1.2970  1.0444  1.0444
  0.7903  0.7903  0.8186  0.8186  0.8240  0.6142  0.6142  0.6413  0.6413  0.5999
  0.5999  0.4089  0.4089  0.4846  0.4846  0.4058  0.4058  0.3519  0.3519  0.2718
  0.3899  0.3899  0.3154  0.3154  0.3450  0.3960  0.3960  0.3998

  free energy =  -0.143593269445E+04  energy without entropy=  -0.143595069317E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4737(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0616
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3745: real time    3.3748
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5103: real time    3.5321

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3445652E-03  (-0.5269465E-03)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7164963 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1215  2.0806  2.0806  1.7579  1.5537  1.5537  1.5071  1.0389  1.0389  1.0654
  0.8103  0.8103  0.8852  0.8852  0.6202  0.6202  0.7827  0.6393  0.6393  0.6104
  0.6104  0.3700  0.3700  0.4886  0.4886  0.4004  0.4004  0.2628  0.3654  0.3654
  0.4129  0.4129  0.2887  0.4103  0.4103  0.3396  0.3648  0.3648  0.3792

  free energy =  -0.143593303902E+04  energy without entropy=  -0.143595119899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4737(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0762
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2092: real time    2.2095
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2909: real time    2.3137

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3471071E-04  (-0.5589451E-04)
 number of electron     895.9999962 magnetization 
 augmentation part      199.7164963 magnetization 

  free energy =  -0.143593307373E+04  energy without entropy=  -0.143595116580E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5561: real time    0.5563
    STRESS:  cpu time    0.1965: real time    0.1966
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16906.94553-17142.61752-17403.50130   -36.79188  -377.17746  -161.33263
  Hartree  2734.92933  2668.54405  2357.43528   -83.18605  -372.52484  -162.18544
  E(xc)   -3993.44526 -3989.66207 -3991.55980    -0.14855    -0.77055    -0.00874
  Local    1880.30153  2170.88598  2746.83734   128.48919   755.65176   319.45975
  n-local -2676.97058 -2676.97058 -2676.97058     0.00000     0.00000     0.00000
  augment  1411.68277  1411.68277  1411.68277     0.00000     0.00000     0.00000
  Kinetic 10505.65436 10504.75905 10498.92499     3.89119    -2.96909     9.74083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.42486   -29.00981   -32.78279    12.25390     2.20982     5.67378
  in kB     -14.50897   -20.60736   -23.28752     8.70466     1.56977     4.03041
  external pressure =      -19.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.85 kB
  Total+kin.     1.768      -2.227      -2.100       9.435       2.376       4.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93307373 eV

  energy  without entropy=    -1435.95116580  energy(sigma->0) =    -1435.93910442
 
 d Force =-0.2517036E+00[-0.393E+00,-0.110E+00]  d Energy =-0.2523265E+00 0.623E-03
 d Force = 0.4744664E+00[-0.204E+01, 0.299E+01]  d Ewald  = 0.4742469E+00 0.220E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1320


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.933074  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.534386 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5259: real time    0.6848
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.38 KBytes
  max/ min on nodes  :       4622.91       4596.61

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3848: real time   15.7777


--------------------------------------- Iteration   4738(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1098
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7848: real time    3.7851
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9119: real time    3.9850

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2481207E+00  (-0.4399655E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7276510 magnetization 

  free energy =  -0.143568491833E+04  energy without entropy=  -0.143569319837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4738(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0682: real time    0.0962
    SETDIJ:  cpu time    0.0256: real time    0.0276
     EDDAV:  cpu time    3.6648: real time    3.6706
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.8267: real time    3.8629

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8288043E-02  (-0.8912007E-02)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7273212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1661  2.0708  1.7989  1.7989  1.6197  1.6197  1.0457  1.0457  0.9804  0.9804
  0.8087  0.8087  0.9302  0.6764  0.6764  0.7502  0.4081  0.4081  0.5472  0.5472
  0.5311  0.5311  0.4715  0.4715  0.4199  0.4199  0.4287  0.4287  0.2835  0.2835
  0.3676  0.3676  0.3313  0.3313  0.3695  0.3196

  free energy =  -0.143569320638E+04  energy without entropy=  -0.143570165365E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4738(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0743
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4144: real time    3.4146
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5545: real time    3.5839

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3121452E-03  (-0.4832354E-03)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7266497 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.1940  2.0695  1.8122  1.8122  1.6117  1.6117  1.0559  1.0559  1.0331  1.0331
  0.9277  0.7726  0.7726  0.6693  0.6693  0.7558  0.5539  0.5539  0.4117  0.4117
  0.5442  0.5442  0.4952  0.4395  0.4395  0.4651  0.4651  0.2720  0.2720  0.4007
  0.4007  0.3197  0.3197  0.3821  0.3821  0.3272  0.3678

  free energy =  -0.143569351852E+04  energy without entropy=  -0.143570203552E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4738(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0838
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2219: real time    2.2222
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2986: real time    2.3337

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1934409E-04  (-0.5034390E-04)
 number of electron     895.9999966 magnetization 
 augmentation part      199.7266497 magnetization 

  free energy =  -0.143569353787E+04  energy without entropy=  -0.143570198698E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16897.91643-17134.07484-17421.16081   -37.90684  -365.04532  -167.31001
  Hartree  2742.02962  2674.85508  2343.42587   -84.29174  -364.15705  -165.47629
  E(xc)   -3993.70231 -3989.80201 -3991.79479    -0.23717    -0.79189    -0.01342
  Local    1865.03108  2156.69892  2778.84235   131.11049   735.35891   328.21305
  n-local -2677.70175 -2677.70175 -2677.70175     0.00000     0.00000     0.00000
  augment  1411.65519  1411.65519  1411.65519     0.00000     0.00000     0.00000
  Kinetic 10506.80013 10505.59362 10499.86320     3.94470    -2.14309     9.53348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.43596   -28.40728   -32.50222    12.61943     3.22156     4.94680
  in kB     -13.80650   -20.17934   -23.08822     8.96432     2.28846     3.51400
  external pressure =      -19.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.41 kB
  Total+kin.     2.420      -1.666      -1.976       9.526       2.946       3.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.69353787 eV

  energy  without entropy=    -1435.70198698  energy(sigma->0) =    -1435.69635424
 
 d Force =-0.2389821E+00[-0.379E+00,-0.987E-01]  d Energy =-0.2395359E+00 0.554E-03
 d Force = 0.8844416E-01[-0.241E+01, 0.258E+01]  d Ewald  = 0.8811095E-01 0.333E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.693538  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.294850 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5258: real time    0.5847
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4622.77       4598.02

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5462: real time   15.8709


--------------------------------------- Iteration   4739(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0619
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7036: real time    3.7077
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8306: real time    3.8597

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2316353E+00  (-0.4667704E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7391602 magnetization 

  free energy =  -0.143546188327E+04  energy without entropy=  -0.143546070444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4739(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0636
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6558: real time    3.6561
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8149

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8722420E-02  (-0.9351347E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7350786 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.0837  2.0837  1.8325  1.8325  1.6581  1.5460  1.2503  1.2503  1.0420  1.0420
  0.7782  0.7782  0.9473  0.6394  0.6394  0.7363  0.7363  0.7732  0.5844  0.5844
  0.4046  0.4046  0.4557  0.4557  0.5162  0.4057  0.4057  0.2843  0.2843  0.2912
  0.3143  0.3143  0.3668  0.3668  0.4356  0.4356  0.4080  0.4080  0.3823

  free energy =  -0.143547060569E+04  energy without entropy=  -0.143546946984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4739(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0625
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4045: real time    3.4048
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5423: real time    3.5624

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3743739E-03  (-0.4648110E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7361567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.1350  2.0679  1.8125  1.8125  1.4228  1.4228  1.2271  1.2271  0.9313  0.9313
  0.8111  0.8111  0.6850  0.6850  0.5432  0.5432  0.6654  0.6010  0.6010  0.4486
  0.4486  0.3911  0.3911  0.3574  0.3574  0.2564  0.2919  0.2919  0.3053  0.4032
  0.4032  0.4252  0.4252  0.4525  0.4119

  free energy =  -0.143547098006E+04  energy without entropy=  -0.143546991938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4739(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0917
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.1650: real time    2.1712
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2318: real time    2.2914

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4278756E-04  (-0.4702078E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7361567 magnetization 

  free energy =  -0.143547102285E+04  energy without entropy=  -0.143546995941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0021
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16890.12434-17124.71951-17438.09506   -39.23978  -353.15455  -172.98892
  Hartree  2748.44353  2681.79447  2330.15479   -85.18188  -356.09842  -168.47155
  E(xc)   -3993.95107 -3989.95249 -3992.03924    -0.29689    -0.82410     0.00029
  Local    1851.67299  2141.08933  2809.39635   133.61327   715.65016   336.45886
  n-local -2678.46949 -2678.46949 -2678.46949     0.00000     0.00000     0.00000
  augment  1411.58852  1411.58852  1411.58852     0.00000     0.00000     0.00000
  Kinetic 10507.87840 10506.41890 10500.87589     3.90709    -1.29386     9.18407
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.59294   -27.88175   -32.21972    12.80181     4.27923     4.18275
  in kB     -13.20765   -19.80603   -22.88754     9.09387     3.03978     2.97125
  external pressure =      -18.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.01 kB
  Total+kin.     2.966      -1.136      -1.869       9.518       3.538       3.251


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.47102285 eV

  energy  without entropy=    -1435.46995941  energy(sigma->0) =    -1435.47066837
 
 d Force =-0.2222310E+00[-0.362E+00,-0.829E-01]  d Energy =-0.2225150E+00 0.284E-03
 d Force =-0.2129728E+00[-0.268E+01, 0.225E+01]  d Ewald  =-0.2133794E+00 0.407E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0080

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.471023  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.072335 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5332: real time    0.6291
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36876.09 KBytes
  max/ min on nodes  :       4621.50       4595.77

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3467: real time   15.6775


--------------------------------------- Iteration   4740(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0640
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7649: real time    3.7652
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8906: real time    3.9191

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2138278E+00  (-0.5125395E-02)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7462805 magnetization 

  free energy =  -0.143525715229E+04  energy without entropy=  -0.143524629939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4740(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0734
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6509: real time    3.6512
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7828: real time    3.8171

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1012358E-01  (-0.1077255E-01)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7446975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7762
  2.1267  2.0122  1.8108  1.8108  1.6165  1.6165  1.1958  1.1958  0.8786  0.8786
  0.9175  0.9175  0.8643  0.6957  0.6957  0.6755  0.5592  0.5592  0.5932  0.5932
  0.4108  0.4108  0.4355  0.4355  0.2145  0.4629  0.4629  0.2618  0.3042  0.3042
  0.3764  0.3764  0.3875  0.3875  0.4526  0.4248  0.3978

  free energy =  -0.143526727586E+04  energy without entropy=  -0.143525642942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4740(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0708
    SETDIJ:  cpu time    0.0255: real time    0.0271
     EDDAV:  cpu time    3.3998: real time    3.4001
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5417: real time    3.5677

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4343017E-03  (-0.5576273E-03)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7450264 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.1258  1.9370  1.8341  1.8341  1.6223  1.6223  1.2241  1.2241  0.8839  0.8839
  0.9046  0.9046  0.6866  0.6866  0.8414  0.6690  0.6427  0.6427  0.5218  0.5218
  0.4466  0.4466  0.3878  0.3878  0.2148  0.3619  0.3619  0.4678  0.4678  0.2788
  0.2904  0.3151  0.5223  0.3995  0.3995  0.3973  0.4316  0.4316

  free energy =  -0.143526771017E+04  energy without entropy=  -0.143525693762E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4740(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0685
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2474: real time    2.2476
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3222: real time    2.3441

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3993929E-04  (-0.5633344E-04)
 number of electron     895.9999989 magnetization 
 augmentation part      199.7450264 magnetization 

  free energy =  -0.143526775010E+04  energy without entropy=  -0.143525689463E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16883.54726-17114.74672-17454.21880   -40.69114  -341.64185  -178.31051
  Hartree  2753.89402  2689.15023  2317.64781   -85.79996  -348.08823  -171.06586
  E(xc)   -3994.17961 -3990.10362 -3992.28355    -0.33249    -0.86271     0.02931
  Local    1840.48265  2124.41739  2838.38279   135.80184   696.39085   344.03890
  n-local -2679.23935 -2679.23935 -2679.23935     0.00000     0.00000     0.00000
  augment  1411.51291  1411.51291  1411.51291     0.00000     0.00000     0.00000
  Kinetic 10508.90630 10507.26083 10501.98244     3.81136    -0.43670     8.71759
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.80181   -27.37981   -31.84722    12.78962     5.36136     3.40943
  in kB     -12.64567   -19.44947   -22.62294     9.08521     3.80848     2.42192
  external pressure =      -18.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.39 kB
  Total+kin.     3.475      -0.603      -1.714       9.403       4.140       2.709


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.26775010 eV

  energy  without entropy=    -1435.25689463  energy(sigma->0) =    -1435.26413161
 
 d Force =-0.2029870E+00[-0.342E+00,-0.640E-01]  d Energy =-0.2032727E+00 0.286E-03
 d Force =-0.4254548E+00[-0.286E+01, 0.201E+01]  d Ewald  =-0.4259606E+00 0.506E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1331


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.267750  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.869063 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5344: real time    0.6869
    FEWALD:  cpu time    0.0083: real time    0.0095

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4622.06       4595.62

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4914: real time   15.8594


--------------------------------------- Iteration   4741(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0634
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7642: real time    3.7646
       DOS:  cpu time    0.0021: real time    0.0040
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8917: real time    3.9202

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1919058E+00  (-0.4194661E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7560313 magnetization 

  free energy =  -0.143507580440E+04  energy without entropy=  -0.143505393607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4741(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0741
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6603: real time    3.6606
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8008: real time    3.8297

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8876970E-02  (-0.9524961E-02)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7538172 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7646
  2.0814  2.0224  1.7683  1.6209  1.6209  1.4074  1.1055  1.1055  1.0219  1.0219
  0.8741  0.7312  0.7312  0.7535  0.7535  0.5077  0.5077  0.1668  0.4535  0.4535
  0.3459  0.3459  0.4930  0.4930  0.5326  0.5326  0.4314  0.4082  0.4082  0.3788
  0.3788  0.2884  0.3649  0.3165  0.3337

  free energy =  -0.143508468137E+04  energy without entropy=  -0.143506309017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4741(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0640
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3756: real time    3.3760
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5135: real time    3.5336

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3814253E-03  (-0.4842199E-03)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7537636 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7581
  2.0705  2.0137  1.8146  1.6113  1.6113  1.4072  1.1250  1.1250  1.0233  1.0233
  0.8993  0.7029  0.7029  0.7568  0.7568  0.5015  0.5015  0.1771  0.4406  0.4406
  0.5793  0.5697  0.4886  0.4886  0.4339  0.4339  0.3342  0.3342  0.2886  0.3607
  0.3607  0.4368  0.4051  0.4051  0.3332  0.3332

  free energy =  -0.143508506280E+04  energy without entropy=  -0.143506336106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4741(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0688: real time    0.0920
    SETDIJ:  cpu time    0.0258: real time    0.0266
     EDDAV:  cpu time    2.2241: real time    2.2243
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3208: real time    2.3452

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3722103E-04  (-0.5014023E-04)
 number of electron     895.9999920 magnetization 
 augmentation part      199.7537636 magnetization 

  free energy =  -0.143508510002E+04  energy without entropy=  -0.143506352782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16878.15468-17104.35879-17469.45393   -42.17496  -330.63652  -183.22539
  Hartree  2758.54223  2696.82580  2305.99850   -86.07346  -340.55082  -173.42723
  E(xc)   -3994.39022 -3990.25618 -3992.52664    -0.34071    -0.90423     0.07006
  Local    1831.26583  2107.00911  2865.67014   137.53069   678.15328   351.06971
  n-local -2680.05176 -2680.05176 -2680.05176     0.00000     0.00000     0.00000
  augment  1411.42758  1411.42758  1411.42758     0.00000     0.00000     0.00000
  Kinetic 10509.85501 10508.09179 10503.11731     3.66488     0.40855     8.15228
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.13748   -26.94392   -31.45028    12.60644     6.47027     2.63943
  in kB     -12.17375   -19.13984   -22.34096     8.95509     4.59621     1.87494
  external pressure =      -17.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.75 kB
  Total+kin.     3.893      -0.099      -1.559       9.199       4.761       2.175


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.08510002 eV

  energy  without entropy=    -1435.06352782  energy(sigma->0) =    -1435.07790928
 
 d Force =-0.1823337E+00[-0.321E+00,-0.438E-01]  d Energy =-0.1826501E+00 0.316E-03
 d Force =-0.5447109E+00[-0.294E+01, 0.186E+01]  d Ewald  =-0.5453003E+00 0.589E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1366


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.085100  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.686413 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5396: real time    0.6720
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.53 KBytes
  max/ min on nodes  :       4622.06       4599.14

    ORTHCH:  cpu time    0.2661: real time    0.2661
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5036: real time   15.8438


--------------------------------------- Iteration   4742(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.1208
    SETDIJ:  cpu time    0.0299: real time    0.0300
     EDDAV:  cpu time    3.7459: real time    3.7463
       DOS:  cpu time    0.0019: real time    0.0531
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8837: real time    4.0125

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1711823E+00  (-0.5101064E-02)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7642364 magnetization 

  free energy =  -0.143491388054E+04  energy without entropy=  -0.143488025843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4742(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0671
    SETDIJ:  cpu time    0.0252: real time    0.0263
     EDDAV:  cpu time    3.6492: real time    3.6496
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7786: real time    3.8117

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9430606E-02  (-0.1003807E-01)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7616570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7551
  2.0387  2.0387  1.8480  1.5783  1.5783  1.5233  1.1119  1.1119  1.0506  1.0506
  0.8843  0.8843  0.8792  0.6752  0.6752  0.6512  0.6512  0.1295  0.4610  0.4610
  0.4993  0.4993  0.3243  0.3243  0.4967  0.4967  0.5351  0.4531  0.4531  0.4828
  0.2858  0.3730  0.3730  0.4325  0.3176  0.3432  0.3432  0.3780

  free energy =  -0.143492331115E+04  energy without entropy=  -0.143488982730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4742(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0864
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4233: real time    3.4236
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5619: real time    3.6056

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4143768E-03  (-0.5046700E-03)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7619173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7560
  2.1024  2.0080  1.8609  1.5862  1.5862  1.5225  1.2058  1.2058  1.0072  1.0072
  0.8777  0.8777  0.8907  0.7215  0.7215  0.7276  0.7276  0.1072  0.4877  0.4877
  0.4912  0.4912  0.3249  0.3249  0.5534  0.5094  0.5094  0.4166  0.4166  0.4421
  0.4421  0.4546  0.2850  0.3705  0.3705  0.3519  0.3519  0.3177  0.3395

  free energy =  -0.143492372553E+04  energy without entropy=  -0.143489012585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4742(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0853
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2376: real time    2.2378
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3121: real time    2.3508

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.2790248E-04  (-0.5010117E-04)
 number of electron     895.9999830 magnetization 
 augmentation part      199.7619173 magnetization 

  free energy =  -0.143492375343E+04  energy without entropy=  -0.143489018500E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0659: real time    0.0676
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16873.91060-17093.75747-17483.72960   -43.62457  -320.25705  -187.69435
  Hartree  2762.19760  2704.49434  2295.30842   -86.01540  -333.26456  -175.31793
  E(xc)   -3994.58122 -3990.40941 -3992.76831    -0.32578    -0.94686     0.12202
  Local    1824.13818  2089.30976  2891.05896   138.72435   660.80524   357.26864
  n-local -2680.80839 -2680.80839 -2680.80839     0.00000     0.00000     0.00000
  augment  1411.32648  1411.32648  1411.32648     0.00000     0.00000     0.00000
  Kinetic 10510.71881 10508.92019 10504.25098     3.49757     1.22673     7.50814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.55061   -26.55598   -30.99294    12.25617     7.56349     1.88652
  in kB     -11.75686   -18.86426   -22.01609     8.70627     5.37279     1.34010
  external pressure =      -17.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.09 kB
  Total+kin.     4.258       0.384      -1.374       8.910       5.372       1.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92375343 eV

  energy  without entropy=    -1434.89018500  energy(sigma->0) =    -1434.91256395
 
 d Force =-0.1611538E+00[-0.300E+00,-0.225E-01]  d Energy =-0.1613466E+00 0.193E-03
 d Force =-0.5695362E+00[-0.293E+01, 0.179E+01]  d Ewald  =-0.5701919E+00 0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1283


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.923753  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.525066 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5429: real time    0.7180
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4625.02       4599.28

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5098: real time   16.0313


--------------------------------------- Iteration   4743(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0654
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7602: real time    3.7605
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8926: real time    3.9176

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1513949E+00  (-0.6598244E-02)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7706246 magnetization 

  free energy =  -0.143477233063E+04  energy without entropy=  -0.143472568455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4743(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0940
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6245: real time    3.6249
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7690: real time    3.8115

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1035466E-01  (-0.1096522E-01)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7688835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7455
  1.9964  1.6458  1.6458  1.5630  1.5630  1.2902  1.2902  1.1327  1.1327  0.9200
  0.9200  0.8466  0.8466  0.6256  0.6256  0.6843  0.6843  0.1512  0.5852  0.4790
  0.4790  0.3670  0.3670  0.4203  0.4203  0.2686  0.5054  0.4215  0.4215  0.3155
  0.3434  0.3434  0.3644  0.3871  0.3871  0.3984

  free energy =  -0.143478268530E+04  energy without entropy=  -0.143473612435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4743(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0735
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4734: real time    3.4737
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6193: real time    3.6426

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4553392E-03  (-0.5849715E-03)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7691980 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7465
  2.0097  1.6618  1.6618  1.5872  1.4998  1.4998  1.1701  1.1383  1.1383  0.9376
  0.9376  0.8513  0.8513  0.6401  0.6401  0.7163  0.7163  0.1511  0.5522  0.5522
  0.4350  0.4350  0.3665  0.3665  0.5183  0.5183  0.3875  0.3875  0.2652  0.4341
  0.4341  0.3155  0.3946  0.3946  0.3373  0.3579  0.3579

  free energy =  -0.143478314064E+04  energy without entropy=  -0.143473668057E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4743(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0682
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2892: real time    2.2895
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3525: real time    2.3849

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3606109E-04  (-0.6022347E-04)
 number of electron     895.9999748 magnetization 
 augmentation part      199.7691980 magnetization 

  free energy =  -0.143478317670E+04  energy without entropy=  -0.143473678506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0630: real time    0.0630
    FORLOC:  cpu time    0.0476: real time    0.0476
    FORNL :  cpu time    0.5559: real time    0.5562
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16870.77891-17083.13752-17496.98232   -44.99268  -310.60617  -191.68823
  Hartree  2765.03398  2712.28340  2285.37878   -85.50077  -326.52337  -176.85822
  E(xc)   -3994.74691 -3990.55408 -3993.00149    -0.28663    -0.98652     0.18470
  Local    1818.88836  2071.41818  2914.70310   139.21160   644.76269   362.72471
  n-local -2681.51081 -2681.51081 -2681.51081     0.00000     0.00000     0.00000
  augment  1411.22502  1411.22502  1411.22502     0.00000     0.00000     0.00000
  Kinetic 10511.44372 10509.70412 10505.32751     3.31833     2.00750     6.79136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.07703   -26.20316   -30.49168    11.74985     8.65413     1.15432
  in kB     -11.42045   -18.61363   -21.66001     8.34661     6.14753     0.81998
  external pressure =      -17.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.41 kB
  Total+kin.     4.546       0.852      -1.171       8.539       5.988       1.156


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.78317670 eV

  energy  without entropy=    -1434.73678506  energy(sigma->0) =    -1434.76771282
 
 d Force =-0.1402930E+00[-0.279E+00,-0.150E-02]  d Energy =-0.1405767E+00 0.284E-03
 d Force =-0.4977934E+00[-0.282E+01, 0.183E+01]  d Ewald  =-0.4985523E+00 0.759E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.783177  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.384489 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5530: real time    0.8117
    FEWALD:  cpu time    0.0077: real time    0.0092

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4627.69       4600.27

    ORTHCH:  cpu time    0.2593: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.6218: real time   16.1335


--------------------------------------- Iteration   4744(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0788
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7503: real time    3.7506
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8798: real time    3.9198

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1312738E+00  (-0.6756081E-02)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7768713 magnetization 

  free energy =  -0.143465186680E+04  energy without entropy=  -0.143459237140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4744(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6263: real time    3.6267
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7655: real time    3.7915

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1016051E-01  (-0.1075693E-01)
 number of electron     895.9999719 magnetization 
 augmentation part      199.7756712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7477
  1.9744  1.7763  1.7763  1.5381  1.5381  1.4894  1.1946  1.1946  1.1976  0.9082
  0.9082  0.9363  0.9363  0.6485  0.6485  0.7644  0.7644  0.6199  0.6199  0.1872
  0.4647  0.4647  0.3726  0.3726  0.5233  0.5233  0.4011  0.4011  0.4840  0.2781
  0.2781  0.4127  0.4127  0.2995  0.3880  0.3880  0.3377  0.3743  0.3618

  free energy =  -0.143466202732E+04  energy without entropy=  -0.143460250292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4744(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0705
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4744: real time    3.4747
       DOS:  cpu time    0.0022: real time    0.0098
    CHARGE:  cpu time    0.0582: real time    0.0630
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6048: real time    3.6518

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4524169E-03  (-0.5673150E-03)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7759355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7355
  1.9925  1.8712  1.8712  1.4800  1.4800  1.2953  0.8824  0.8824  0.9903  0.9443
  0.9443  0.8391  0.8391  0.6408  0.6408  0.5988  0.5988  0.5046  0.5046  0.3748
  0.3748  0.2981  0.2981  0.4679  0.4679  0.4031  0.4031  0.2900  0.2900  0.2893
  0.4186  0.4186  0.4076  0.4076  0.3337

  free energy =  -0.143466247973E+04  energy without entropy=  -0.143460283530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4744(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0771
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2215: real time    2.2229
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2847: real time    2.3271

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4515012E-04  (-0.5949386E-04)
 number of electron     895.9999718 magnetization 
 augmentation part      199.7759355 magnetization 

  free energy =  -0.143466252488E+04  energy without entropy=  -0.143460292606E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5526: real time    0.5528
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0642: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16868.72757-17072.68233-17509.15811   -46.25299  -301.76704  -195.18677
  Hartree  2766.68348  2719.77622  2276.53837   -84.98187  -320.26669  -178.00893
  E(xc)   -3994.88233 -3990.68410 -3993.21106    -0.22991    -1.02165     0.25417
  Local    1815.78158  2053.83249  2936.18409   139.45279   630.05255   367.35479
  n-local -2682.08010 -2682.08010 -2682.08010     0.00000     0.00000     0.00000
  augment  1411.12994  1411.12994  1411.12994     0.00000     0.00000     0.00000
  Kinetic 10512.03692 10510.46688 10506.30255     3.15846     2.73698     6.02878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.68954   -25.87246   -29.92579    11.14647     9.73415     0.44204
  in kB     -11.14520   -18.37872   -21.25803     7.91798     6.91473     0.31400
  external pressure =      -16.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      1.72 kB
  Total+kin.     4.778       1.308      -0.932       8.127       6.605       0.671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.66252488 eV

  energy  without entropy=    -1434.60292606  energy(sigma->0) =    -1434.64265861
 
 d Force =-0.1203719E+00[-0.260E+00, 0.189E-01]  d Energy =-0.1206518E+00 0.280E-03
 d Force =-0.3301981E+00[-0.261E+01, 0.195E+01]  d Ewald  =-0.3310146E+00 0.817E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1148


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.662525  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.263837 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5502: real time    0.6868
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4628.11       4599.70

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.4993: real time   15.8989


--------------------------------------- Iteration   4745(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.8286: real time    3.8289
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9596: real time    3.9883

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1121723E+00  (-0.6443655E-02)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7826424 magnetization 

  free energy =  -0.143455030744E+04  energy without entropy=  -0.143447830544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4745(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0706
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6436: real time    3.6440
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0596
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7823: real time    3.8092

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9396033E-02  (-0.1000310E-01)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7835798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7369
  2.0113  1.8016  1.8016  1.6248  1.6248  1.2457  0.9373  0.9373  1.0371  1.0371
  0.9340  0.9340  0.6564  0.6564  0.7134  0.7134  0.6688  0.5197  0.5197  0.3866
  0.3866  0.2817  0.2817  0.3951  0.3951  0.5339  0.2695  0.3126  0.3126  0.4732
  0.4732  0.3256  0.4075  0.4075  0.4484  0.4104  0.3909

  free energy =  -0.143455970348E+04  energy without entropy=  -0.143448806834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4745(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0879
    SETDIJ:  cpu time    0.0257: real time    0.0267
     EDDAV:  cpu time    3.4474: real time    3.4477
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5961: real time    3.6314

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4288121E-03  (-0.5270085E-03)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7825991 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7421
  2.0171  1.7986  1.7986  1.7037  1.7037  0.9561  0.9561  1.1449  1.0928  1.0928
  0.9730  0.9730  0.7821  0.7821  0.7886  0.6538  0.6538  0.4629  0.4629  0.5552
  0.5552  0.2705  0.2705  0.3867  0.3867  0.4430  0.4430  0.3857  0.3857  0.2937
  0.2937  0.3221  0.3221  0.4504  0.4149  0.4149  0.4200  0.3881

  free energy =  -0.143456013229E+04  energy without entropy=  -0.143448830214E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4745(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0864
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2183: real time    2.2186
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2824: real time    2.3319

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4386822E-04  (-0.6033047E-04)
 number of electron     895.9999771 magnetization 
 augmentation part      199.7825991 magnetization 

  free energy =  -0.143456017616E+04  energy without entropy=  -0.143448845621E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5584: real time    0.5587
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16867.73220-17062.55935-17520.20714   -47.40039  -293.80022  -198.17924
  Hartree  2767.67528  2727.17594  2268.58003   -83.96676  -314.56502  -178.89112
  E(xc)   -3994.98087 -3990.78837 -3993.39418    -0.15588    -1.04889     0.32759
  Local    1814.33125  2036.62415  2955.74069   138.94574   616.77734   371.27261
  n-local -2682.50398 -2682.50398 -2682.50398     0.00000     0.00000     0.00000
  augment  1411.07256  1411.07256  1411.07256     0.00000     0.00000     0.00000
  Kinetic 10512.45593 10511.12404 10507.12158     3.03207     3.39479     5.23935
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.31350   -25.48649   -29.22192    10.45478    10.75799    -0.23082
  in kB     -10.87807   -18.10454   -20.75803     7.42664     7.64203    -0.16397
  external pressure =      -16.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.07 kB
  Total+kin.     5.008       1.801      -0.602       7.674       7.194       0.216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.56017616 eV

  energy  without entropy=    -1434.48845621  energy(sigma->0) =    -1434.53626951
 
 d Force =-0.1022776E+00[-0.242E+00, 0.379E-01]  d Energy =-0.1023487E+00 0.711E-04
 d Force =-0.6857152E-01[-0.231E+01, 0.217E+01]  d Ewald  =-0.6946497E-01 0.893E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.560176  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.161489 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5389: real time    0.6614
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36873.14 KBytes
  max/ min on nodes  :       4634.30       4597.73

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5757: real time   15.9190


--------------------------------------- Iteration   4746(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0689
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7809: real time    3.7812
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9127: real time    3.9409

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.9338303E-01  (-0.4357182E-02)
 number of electron     895.9999839 magnetization 
 augmentation part      199.7909864 magnetization 

  free energy =  -0.143446674925E+04  energy without entropy=  -0.143438463490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4746(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0788
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6919: real time    3.6922
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8237: real time    3.8662

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7303434E-02  (-0.7985014E-02)
 number of electron     895.9999840 magnetization 
 augmentation part      199.7851505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7585
  1.9988  1.7987  1.7987  1.7489  1.7489  1.0316  1.0316  1.1187  1.1187  0.9566
  0.9566  0.8631  0.8631  0.6017  0.6017  0.6655  0.6655  0.1599  0.4617  0.4617
  0.4820  0.4820  0.4009  0.4009  0.2864  0.3225  0.3225  0.3751  0.3751  0.4515
  0.3910  0.3910  0.4033  0.4033  0.4082

  free energy =  -0.143447405269E+04  energy without entropy=  -0.143439211653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4746(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0654
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5097: real time    3.5100
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6394: real time    3.6695

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.2928910E-03  (-0.4938527E-03)
 number of electron     895.9999840 magnetization 
 augmentation part      199.7887788 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7664
  1.9948  1.8327  1.8327  1.7648  1.7648  1.1491  1.1491  1.1283  1.1283  0.9826
  0.9826  0.8724  0.8724  0.7664  0.7664  0.5567  0.5567  0.1825  0.4613  0.4613
  0.5022  0.5022  0.3988  0.3988  0.3743  0.3743  0.3091  0.3175  0.3175  0.4552
  0.4552  0.3963  0.3963  0.4073  0.4073  0.3724

  free energy =  -0.143447434558E+04  energy without entropy=  -0.143439220044E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4746(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0733
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3769: real time    2.3772
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4460: real time    2.4782

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4952235E-06  (-0.8154172E-04)
 number of electron     895.9999840 magnetization 
 augmentation part      199.7887788 magnetization 

  free energy =  -0.143447434607E+04  energy without entropy=  -0.143439228663E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5579: real time    0.5582
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16867.77871-17052.91968-17530.08393   -48.44874  -286.74069  -200.66467
  Hartree  2767.92065  2733.55766  2261.50144   -82.65359  -309.51775  -179.38828
  E(xc)   -3995.06720 -3990.89065 -3993.57414    -0.06769    -1.06596     0.40568
  Local    1814.45913  2020.69316  2973.13790   137.93211   605.09103   374.38632
  n-local -2682.66921 -2682.66921 -2682.66921     0.00000     0.00000     0.00000
  augment  1410.96714  1410.96714  1410.96714     0.00000     0.00000     0.00000
  Kinetic 10512.65188 10511.63145 10507.73409     2.97325     3.99451     4.45069
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.14780   -25.26160   -28.61819     9.73534    11.76113    -0.81025
  in kB     -10.76036   -17.94478   -20.32916     6.91558     8.35462    -0.57557
  external pressure =      -16.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      2.31 kB
  Total+kin.     5.098       2.174      -0.345       7.220       7.782      -0.172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.47434607 eV

  energy  without entropy=    -1434.39228663  energy(sigma->0) =    -1434.44699293
 
 d Force =-0.8607891E-01[-0.227E+00, 0.546E-01]  d Energy =-0.8583008E-01-0.249E-03
 d Force = 0.2847208E+00[-0.192E+01, 0.249E+01]  d Ewald  = 0.2837505E+00 0.970E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0836: real time    0.1064


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.474346  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.075659 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5444: real time    0.7485
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.59 KBytes
  max/ min on nodes  :       4634.44       4597.31

    ORTHCH:  cpu time    0.2631: real time    0.2631
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7907: real time   16.2291


--------------------------------------- Iteration   4747(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0995
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8360: real time    3.8364
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9623: real time    4.0247

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.7996749E-01  (-0.4577350E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.7888073 magnetization 

  free energy =  -0.143439437809E+04  energy without entropy=  -0.143430440411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4747(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0822
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6445: real time    3.6448
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7816: real time    3.8208

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7967190E-02  (-0.8632598E-02)
 number of electron     895.9999874 magnetization 
 augmentation part      199.7877180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.0129  2.0129  1.7221  1.6881  1.6881  1.2806  1.2806  1.0638  1.0638  1.1285
  1.1285  0.8770  0.8770  0.8935  0.8935  0.5854  0.5854  0.1910  0.4791  0.4791
  0.5958  0.5203  0.4566  0.4566  0.3974  0.3974  0.3547  0.3547  0.2977  0.2977
  0.3199  0.4280  0.4280  0.4323  0.4323  0.3893  0.3893  0.3708

  free energy =  -0.143440234528E+04  energy without entropy=  -0.143431312128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4747(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0622
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5400: real time    3.5403
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6745: real time    3.6981

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2241531E-03  (-0.5563884E-03)
 number of electron     895.9999874 magnetization 
 augmentation part      199.7882112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  1.9088  1.9088  1.9005  1.9005  1.6441  1.2443  1.2443  1.0504  1.0504  1.1181
  1.1181  0.9003  0.9003  0.8410  0.8410  0.6439  0.6439  0.4876  0.4876  0.4746
  0.4746  0.1875  0.5453  0.5246  0.5246  0.3937  0.3937  0.2832  0.2832  0.3617
  0.3617  0.3180  0.4044  0.4044  0.4090  0.4090  0.4083  0.3778  0.3778

  free energy =  -0.143440256943E+04  energy without entropy=  -0.143431301721E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4747(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0614
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1618: real time    2.1620
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2332: real time    2.2545

 eigenvalue-minimisations  :   880
 total energy-change (2. order) : 0.5511683E-06  (-0.5771241E-04)
 number of electron     895.9999874 magnetization 
 augmentation part      199.7882112 magnetization 

  free energy =  -0.143440256888E+04  energy without entropy=  -0.143431302647E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5566: real time    0.5579
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16868.86061-17043.89692-17538.74804   -49.43003  -280.59773  -202.65066
  Hartree  2767.09197  2739.66394  2255.81381   -81.22425  -304.72595  -179.69925
  E(xc)   -3995.12934 -3990.97067 -3993.73413     0.03774    -1.07004     0.48413
  Local    1816.55436  2005.57797  2987.97879   136.72121   594.52771   376.90725
  n-local -2682.70782 -2682.70782 -2682.70782     0.00000     0.00000     0.00000
  augment  1410.84059  1410.84059  1410.84059     0.00000     0.00000     0.00000
  Kinetic 10512.70892 10512.02706 10508.20586     2.91744     4.50332     3.68131
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.13342   -25.09732   -27.98242     9.02211    12.63730    -1.27722
  in kB     -10.75015   -17.82809   -19.87754     6.40893     8.97701    -0.90728
  external pressure =      -16.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.51 kB
  Total+kin.     5.091       2.490      -0.065       6.783       8.295      -0.477


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.40256888 eV

  energy  without entropy=    -1434.31302647  energy(sigma->0) =    -1434.37272141
 
 d Force =-0.7180512E-01[-0.213E+00, 0.698E-01]  d Energy =-0.7177719E-01-0.279E-04
 d Force = 0.7243053E+00[-0.144E+01, 0.289E+01]  d Ewald  = 0.7232801E+00 0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0009
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.402569  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.003881 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5384: real time    0.6480
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4632.05       4596.05

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.999
     LOOP+:  cpu time   15.6033: real time   15.9479


--------------------------------------- Iteration   4748(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0662
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7555: real time    3.7559
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8814: real time    3.9110

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.6835349E-01  (-0.5244248E-02)
 number of electron     895.9999910 magnetization 
 augmentation part      199.7905859 magnetization 

  free energy =  -0.143433421595E+04  energy without entropy=  -0.143424040927E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4748(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0715: real time    0.0968
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6193: real time    3.6196
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7834: real time    3.8097

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8522309E-02  (-0.9424153E-02)
 number of electron     895.9999911 magnetization 
 augmentation part      199.7889865 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7540
  2.0194  1.9945  1.9945  1.5546  1.3656  1.3656  1.0980  1.0062  1.0062  0.9383
  0.9383  0.8420  0.8420  0.5829  0.5829  0.7215  0.6452  0.6452  0.4537  0.4537
  0.2256  0.4021  0.4021  0.5139  0.3772  0.3772  0.3405  0.3405  0.3155  0.3155
  0.4182  0.4182  0.4174  0.4174  0.4114  0.3999

  free energy =  -0.143434273825E+04  energy without entropy=  -0.143424870152E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4748(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0646
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4950: real time    3.4953
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6317: real time    3.6543

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3757226E-03  (-0.5735376E-03)
 number of electron     895.9999910 magnetization 
 augmentation part      199.7884612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  2.0754  2.0754  1.8009  1.8009  1.3767  1.3767  1.0284  1.0284  1.0198  0.9699
  0.9699  0.8607  0.8607  0.7952  0.6110  0.6110  0.6484  0.6484  0.4779  0.4779
  0.2148  0.4055  0.4055  0.3462  0.3462  0.4827  0.4827  0.4186  0.4186  0.3496
  0.3496  0.3134  0.3134  0.4318  0.3603  0.4069  0.3979

  free energy =  -0.143434311398E+04  energy without entropy=  -0.143424889444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4748(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3872: real time    2.3875
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4507: real time    2.4778

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) : 0.2791630E-04  (-0.7488909E-04)
 number of electron     895.9999910 magnetization 
 augmentation part      199.7884612 magnetization 

  free energy =  -0.143434308606E+04  energy without entropy=  -0.143424893780E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0625: real time    0.0625
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.1994: real time    0.1993
    FORCOR:  cpu time    0.0637: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16870.97915-17035.60743-17546.15971   -50.39110  -275.35064  -204.15512
  Hartree  2765.59746  2744.88567  2250.74295   -79.59876  -300.78434  -179.63169
  E(xc)   -3995.16078 -3991.02021 -3993.85800     0.14890    -1.06362     0.56742
  Local    1820.17528  1991.91558  3000.89355   135.24965   585.70772   378.57210
  n-local -2682.49879 -2682.49879 -2682.49879     0.00000     0.00000     0.00000
  augment  1410.74620  1410.74620  1410.74620     0.00000     0.00000     0.00000
  Kinetic 10512.55507 10512.20419 10508.46630     2.90107     4.95551     2.94382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.19619   -25.00628   -27.29898     8.30976    13.46464    -1.70347
  in kB     -10.79474   -17.76341   -19.39206     5.90290     9.56471    -1.21007
  external pressure =      -15.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.68 kB
  Total+kin.     5.040       2.737       0.254       6.352       8.791      -0.752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.34308606 eV

  energy  without entropy=    -1434.24893780  energy(sigma->0) =    -1434.31170331
 
 d Force =-0.5947575E-01[-0.202E+00, 0.827E-01]  d Energy =-0.5948282E-01 0.707E-05
 d Force = 0.1241988E+01[-0.881E+00, 0.337E+01]  d Ewald  = 0.1240910E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1263


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.343086  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.944399 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5324: real time    0.6815
    FEWALD:  cpu time    0.0086: real time    0.0093

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4634.02       4593.94

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6973: real time   16.0695


--------------------------------------- Iteration   4749(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0626
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7796: real time    3.7800
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9064: real time    3.9317

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.5891610E-01  (-0.7051973E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7876192 magnetization 

  free energy =  -0.143428419787E+04  energy without entropy=  -0.143418788697E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4749(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0657
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6019: real time    3.6023
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7397: real time    3.7618

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9848614E-02  (-0.1048980E-01)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7895448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7565
  2.0705  2.0705  1.9873  1.4689  1.4689  1.3954  1.3954  1.0221  1.0221  0.9987
  0.9987  0.8820  0.8820  0.8161  0.6331  0.6331  0.6733  0.6733  0.5374  0.5374
  0.1989  0.5344  0.4309  0.4309  0.3876  0.3876  0.3669  0.3669  0.4614  0.4614
  0.2874  0.3549  0.3549  0.3486  0.3486  0.4424  0.3967  0.3967  0.3804

  free energy =  -0.143429404649E+04  energy without entropy=  -0.143419778867E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4749(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0644
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4565: real time    3.4568
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5859: real time    3.6149

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4574504E-03  (-0.5699033E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7883142 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7510
  2.1330  2.0104  2.0104  1.5185  1.5185  1.1403  1.1403  1.0835  1.0835  0.8648
  0.8648  0.7349  0.7349  0.6106  0.6106  0.5283  0.5283  0.5984  0.5984  0.2187
  0.3499  0.3499  0.4269  0.4269  0.2955  0.3223  0.3223  0.3596  0.3596  0.4739
  0.4739  0.3754  0.3754  0.4211  0.4211

  free energy =  -0.143429450394E+04  energy without entropy=  -0.143419832413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4749(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0666
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    2.2596: real time    2.2598
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3224: real time    2.3567

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4260395E-04  (-0.6774614E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.7883142 magnetization 

  free energy =  -0.143429454654E+04  energy without entropy=  -0.143419828511E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1968: real time    0.1968
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0011
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16874.14321-17028.15394-17552.28023   -51.39011  -270.95810  -205.20313
  Hartree  2763.26459  2749.67221  2246.65184   -78.24174  -297.31702  -179.42528
  E(xc)   -3995.16434 -3991.03493 -3993.94377     0.26436    -1.04065     0.65501
  Local    1825.57731  1979.48641  3011.57702   134.09614   578.22446   379.64859
  n-local -2682.12217 -2682.12217 -2682.12217     0.00000     0.00000     0.00000
  augment  1410.69068  1410.69068  1410.69068     0.00000     0.00000     0.00000
  Kinetic 10512.30175 10512.21452 10508.57253     2.91103     5.33122     2.23846
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.22687   -24.87869   -26.48559     7.63968    14.23991    -2.08634
  in kB     -10.81654   -17.67278   -18.81425     5.42691    10.11544    -1.48205
  external pressure =      -15.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      2.90 kB
  Total+kin.     5.025       2.985       0.675       5.951       9.267      -0.993


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.29454654 eV

  energy  without entropy=    -1434.19828511  energy(sigma->0) =    -1434.26245940
 
 d Force =-0.4842154E-01[-0.191E+00, 0.944E-01]  d Energy =-0.4853952E-01 0.118E-03
 d Force = 0.1831927E+01[-0.256E+00, 0.392E+01]  d Ewald  = 0.1830831E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1865


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.294547  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.895859 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5355: real time    0.7437
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4630.92       4598.72

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5143: real time   16.0279


--------------------------------------- Iteration   4750(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0854
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7822: real time    3.7828
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9091: real time    3.9582

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4816222E-01  (-0.7266240E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7905727 magnetization 

  free energy =  -0.143424634171E+04  energy without entropy=  -0.143415059825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4750(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0693
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5907: real time    3.5911
       DOS:  cpu time    0.0018: real time    0.0063
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7249: real time    3.7583

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9909519E-02  (-0.1058365E-01)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7867700 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7535
  2.1582  1.9589  1.9589  1.5353  1.5353  1.2596  1.2596  1.0270  1.0270  0.9346
  0.9346  0.8378  0.8378  0.7615  0.7615  0.5907  0.5907  0.5017  0.5017  0.3642
  0.3642  0.1946  0.3147  0.3147  0.4762  0.4762  0.4185  0.4185  0.3867  0.3867
  0.3199  0.3199  0.4834  0.4543  0.3998  0.3998  0.4149

  free energy =  -0.143425625123E+04  energy without entropy=  -0.143416079791E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4750(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0626
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.5398: real time    3.5402
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6732: real time    3.6968

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4137504E-03  (-0.6003219E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7877598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7473
  2.1640  1.9605  1.9605  1.5115  1.5115  1.2702  1.2702  1.0471  1.0471  0.9481
  0.9481  0.8447  0.8447  0.7997  0.7997  0.5937  0.5937  0.4982  0.4982  0.3539
  0.3539  0.2086  0.5142  0.5142  0.3100  0.3100  0.3781  0.3781  0.3838  0.3838
  0.3219  0.3219  0.4558  0.4558  0.4212  0.4212  0.3994  0.3994

  free energy =  -0.143425666498E+04  energy without entropy=  -0.143416103590E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4750(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.0639
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3992: real time    2.3994
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4668: real time    2.4910

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2720291E-04  (-0.6886295E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.7877598 magnetization 

  free energy =  -0.143425669219E+04  energy without entropy=  -0.143416116941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5566: real time    0.5569
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16878.36307-17021.62421-17557.06921   -52.49498  -267.35812  -205.82713
  Hartree  2759.99435  2753.60977  2243.93493   -76.84853  -294.21760  -178.79362
  E(xc)   -3995.14670 -3991.01882 -3993.99430     0.38536    -1.00459     0.74609
  Local    1832.81662  1968.76314  3019.46602   133.06786   571.86628   379.90855
  n-local -2681.55198 -2681.55198 -2681.55198     0.00000     0.00000     0.00000
  augment  1410.63166  1410.63166  1410.63166     0.00000     0.00000     0.00000
  Kinetic 10511.94234 10511.99122 10508.47911     2.91273     5.64683     1.58497
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.30826   -24.83069   -25.73525     7.02243    14.93280    -2.38114
  in kB     -10.87435   -17.63868   -18.28125     4.98844    10.60764    -1.69146
  external pressure =      -15.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.07 kB
  Total+kin.     4.988       3.149       1.065       5.582       9.702      -1.167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25669219 eV

  energy  without entropy=    -1434.16116941  energy(sigma->0) =    -1434.22485126
 
 d Force =-0.3772406E-01[-0.180E+00, 0.105E+00]  d Energy =-0.3785435E-01 0.130E-03
 d Force = 0.2480295E+01[ 0.424E+00, 0.454E+01]  d Ewald  = 0.2479175E+01 0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0978


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.256692  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.858005 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5292: real time    0.5881
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36862.03 KBytes
  max/ min on nodes  :       4630.36       4597.59

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7065: real time   15.9697


--------------------------------------- Iteration   4751(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0621
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.7504: real time    3.7508
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8785: real time    3.9033

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3477408E-01  (-0.4805972E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.7846947 magnetization 

  free energy =  -0.143422189090E+04  energy without entropy=  -0.143412921350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4751(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0908
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8437

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8080360E-02  (-0.8677562E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.7837326 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7499
  2.2494  1.9412  1.6605  1.6605  1.6924  1.2730  1.2730  1.1504  0.9419  0.9419
  0.7583  0.7583  0.7325  0.7325  0.3444  0.3444  0.5844  0.5844  0.1690  0.4311
  0.4311  0.5389  0.4061  0.4061  0.4820  0.4820  0.2670  0.3215  0.3215  0.4898
  0.3418  0.3418  0.3910  0.3910  0.4114

  free energy =  -0.143422997126E+04  energy without entropy=  -0.143413722584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4751(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0645: real time    0.0848
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4260: real time    3.4263
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5836: real time    3.6071

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3798359E-03  (-0.4617118E-03)
 number of electron     896.0000092 magnetization 
 augmentation part      199.7842805 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7557
  2.2292  1.9288  1.9288  1.7667  1.5685  1.2518  1.2518  1.1554  0.9561  0.9561
  0.8878  0.8878  0.7308  0.7308  0.3439  0.3439  0.1689  0.5421  0.5421  0.6031
  0.6031  0.4543  0.4543  0.5144  0.3975  0.3975  0.3154  0.3154  0.3738  0.3738
  0.3321  0.3423  0.3423  0.4312  0.3916  0.3916

  free energy =  -0.143423035110E+04  energy without entropy=  -0.143413756509E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4751(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0765
    SETDIJ:  cpu time    0.0241: real time    0.0246
     EDDAV:  cpu time    2.2179: real time    2.2181
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2804: real time    2.3201

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2512393E-04  (-0.5194647E-04)
 number of electron     896.0000092 magnetization 
 augmentation part      199.7842805 magnetization 

  free energy =  -0.143423037622E+04  energy without entropy=  -0.143413753931E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5597: real time    0.5600
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16883.65307-17016.09531-17560.48226   -53.77830  -264.47273  -206.06836
  Hartree  2756.09177  2756.42238  2242.10342   -75.53618  -291.63642  -177.98650
  E(xc)   -3995.10374 -3990.97034 -3994.01034     0.50661    -0.95539     0.84070
  Local    1841.61200  1960.10892  3025.01370   132.35271   566.66836   379.64027
  n-local -2680.89248 -2680.89248 -2680.89248     0.00000     0.00000     0.00000
  augment  1410.58582  1410.58582  1410.58582     0.00000     0.00000     0.00000
  Kinetic 10511.51489 10511.55777 10508.27483     2.90926     5.90872     0.98591
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.47629   -24.91471   -25.03878     6.45409    15.51254    -2.58799
  in kB     -10.99371   -17.69837   -17.78650     4.58472    11.01946    -1.83840
  external pressure =      -15.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.18 kB
  Total+kin.     4.905       3.188       1.433       5.238      10.076      -1.273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.23037622 eV

  energy  without entropy=    -1434.13753931  energy(sigma->0) =    -1434.19943059
 
 d Force =-0.2597888E-01[-0.168E+00, 0.116E+00]  d Energy =-0.2631596E-01 0.337E-03
 d Force = 0.3175239E+01[ 0.115E+01, 0.520E+01]  d Ewald  = 0.3174125E+01 0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1369


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.230376  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.831689 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5289: real time    0.6111
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4632.89       4597.88

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4984: real time   15.8658


--------------------------------------- Iteration   4752(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0845
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    3.7925: real time    3.7930
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9198: real time    3.9677

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2114842E-01  (-0.4856737E-02)
 number of electron     896.0000089 magnetization 
 augmentation part      199.7809800 magnetization 

  free energy =  -0.143420920268E+04  energy without entropy=  -0.143412072674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4752(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0682
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6449: real time    3.6452
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7822: real time    3.8064

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7896996E-02  (-0.8454478E-02)
 number of electron     896.0000089 magnetization 
 augmentation part      199.7815219 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  2.2608  1.9117  1.9117  1.7391  1.7391  1.2528  1.2170  1.2170  1.0619  1.0619
  0.8769  0.8769  0.7305  0.7305  0.3479  0.3479  0.6603  0.6603  0.5580  0.5580
  0.1924  0.5805  0.4436  0.4436  0.3962  0.3962  0.3158  0.3158  0.4260  0.4260
  0.4694  0.4198  0.4198  0.3486  0.3486  0.3496  0.4056  0.3783

  free energy =  -0.143421709968E+04  energy without entropy=  -0.143412842483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4752(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0669
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.4483: real time    3.4486
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5885: real time    3.6090

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3231402E-03  (-0.4757946E-03)
 number of electron     896.0000089 magnetization 
 augmentation part      199.7804507 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7576
  2.2628  1.9462  1.9462  1.7402  1.6106  1.3145  1.3145  1.1894  1.0679  1.0679
  0.8676  0.8676  0.8059  0.8059  0.7407  0.7407  0.3531  0.3531  0.5696  0.5696
  0.1889  0.5895  0.4025  0.4025  0.4445  0.4445  0.2866  0.2866  0.4415  0.4415
  0.4247  0.4247  0.4025  0.4025  0.3481  0.3481  0.3369  0.4127  0.3854

  free energy =  -0.143421742282E+04  energy without entropy=  -0.143412889853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4752(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0687
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2674: real time    2.2680
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3304: real time    2.3641

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2053937E-04  (-0.5644565E-04)
 number of electron     896.0000089 magnetization 
 augmentation part      199.7804507 magnetization 

  free energy =  -0.143421744336E+04  energy without entropy=  -0.143412886585E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5592: real time    0.5595
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0626: real time    0.0642
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16890.02756-17011.63709-17562.46839   -55.31460  -262.21364  -205.97411
  Hartree  2751.11394  2758.14318  2241.56436   -74.73137  -289.41472  -176.89210
  E(xc)   -3995.04042 -3990.89263 -3993.98567     0.62824    -0.89319     0.93882
  Local    1852.46174  1953.56764  3027.76142   132.49265   562.41185   378.74563
  n-local -2680.11130 -2680.11130 -2680.11130     0.00000     0.00000     0.00000
  augment  1410.55643  1410.55643  1410.55643     0.00000     0.00000     0.00000
  Kinetic 10511.04679 10510.92803 10507.92436     2.87889     6.11774     0.44298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.63187   -25.07723   -24.39027     5.95381    16.00803    -2.73878
  in kB     -11.10423   -17.81382   -17.32583     4.22934    11.37144    -1.94551
  external pressure =      -15.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.26 kB
  Total+kin.     4.846       3.136       1.787       4.926      10.408      -1.332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.21744336 eV

  energy  without entropy=    -1434.12886585  energy(sigma->0) =    -1434.18791752
 
 d Force =-0.1273855E-01[-0.155E+00, 0.129E+00]  d Energy =-0.1293286E-01 0.194E-03
 d Force = 0.3903324E+01[ 0.190E+01, 0.591E+01]  d Ewald  = 0.3902238E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1219


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.217443  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.818756 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5288: real time    0.6567
    FEWALD:  cpu time    0.0091: real time    0.0107

 real space projection operators:
  total allocation   :      36868.78 KBytes
  max/ min on nodes  :       4633.17       4598.86

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5717: real time   15.9316


--------------------------------------- Iteration   4753(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0754
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7516: real time    3.7520
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9179

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.5706818E-02  (-0.5367544E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7754983 magnetization 

  free energy =  -0.143421171600E+04  energy without entropy=  -0.143412814032E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4753(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0867
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6363: real time    3.6367
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7754: real time    3.8181

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8163633E-02  (-0.8828691E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7739002 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.1937  1.9852  1.9852  1.9916  1.7533  1.1437  1.0983  1.0983  0.8585  0.8585
  0.9014  0.7923  0.7923  0.6531  0.6531  0.6477  0.6477  0.3784  0.3784  0.2338
  0.2338  0.5261  0.4710  0.4710  0.4374  0.4374  0.4510  0.4510  0.2992  0.2992
  0.4410  0.4201  0.3668  0.3668  0.3763  0.3428

  free energy =  -0.143421987963E+04  energy without entropy=  -0.143413625545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4753(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0681
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.5075: real time    3.5079
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6378: real time    3.6707

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3406778E-03  (-0.5214909E-03)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7746506 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.2655  1.9694  1.9694  1.9984  1.7382  1.1559  1.1000  1.1000  0.9385  0.9385
  0.9643  0.8364  0.7475  0.7475  0.6682  0.6682  0.6383  0.4561  0.4561  0.4531
  0.4531  0.4942  0.4942  0.3757  0.3757  0.2599  0.2599  0.2703  0.3788  0.3788
  0.3320  0.3320  0.4615  0.3291  0.4325  0.3925  0.3925

  free energy =  -0.143422022031E+04  energy without entropy=  -0.143413665340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4753(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0688
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2767: real time    2.2770
       DOS:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3488: real time    2.3738

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3130016E-04  (-0.6311130E-04)
 number of electron     895.9999996 magnetization 
 augmentation part      199.7746506 magnetization 

  free energy =  -0.143422025161E+04  energy without entropy=  -0.143413665489E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5672: real time    0.5674
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16897.49873-17008.31265-17562.96916   -57.17765  -260.48728  -205.59623
  Hartree  2745.20237  2758.89126  2242.32999   -74.19149  -287.38627  -175.87704
  E(xc)   -3994.96477 -3990.79317 -3993.92511     0.74156    -0.82080     1.03884
  Local    1865.21428  1949.11874  3027.59882   133.34895   558.81765   377.63718
  n-local -2679.31398 -2679.31398 -2679.31398     0.00000     0.00000     0.00000
  augment  1410.51838  1410.51838  1410.51838     0.00000     0.00000     0.00000
  Kinetic 10510.58329 10510.12352 10507.42946     2.83791     6.29676    -0.04225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.89064   -25.39937   -23.96308     5.55927    16.42006    -2.83950
  in kB     -11.28805   -18.04265   -17.02237     3.94907    11.66412    -2.01706
  external pressure =      -15.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      3.22 kB
  Total+kin.     4.731       2.933       2.007       4.669      10.700      -1.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.22025161 eV

  energy  without entropy=    -1434.13665489  energy(sigma->0) =    -1434.19238604
 
 d Force = 0.3115198E-02[-0.138E+00, 0.144E+00]  d Energy = 0.2808253E-02 0.307E-03
 d Force = 0.4648420E+01[ 0.266E+01, 0.664E+01]  d Ewald  = 0.4647370E+01 0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.220252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.821564 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5404: real time    0.6078
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4631.77       4596.89

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6323: real time   15.9125


--------------------------------------- Iteration   4754(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0736
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8538: real time    3.8542
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9837: real time    4.0172

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.1260940E-01  (-0.6225655E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7680488 magnetization 

  free energy =  -0.143423282971E+04  energy without entropy=  -0.143415496221E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4754(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0742
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6286: real time    3.6289
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7594: real time    3.7974

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9152819E-02  (-0.9764914E-02)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7650837 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1174  2.0441  2.0441  1.8763  1.8763  1.5983  1.1029  1.0799  1.0799  0.9747
  0.9747  0.7868  0.7868  0.8139  0.8139  0.7191  0.6070  0.5326  0.5326  0.5382
  0.5382  0.2163  0.3903  0.3903  0.4313  0.4313  0.3595  0.3595  0.2592  0.2742
  0.4517  0.4517  0.4605  0.3656  0.3656  0.3550  0.3550  0.3763  0.3763

  free energy =  -0.143424198253E+04  energy without entropy=  -0.143416401041E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4754(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0650
    SETDIJ:  cpu time    0.0255: real time    0.0265
     EDDAV:  cpu time    3.4506: real time    3.4509
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5804: real time    3.6114

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4242962E-03  (-0.5787367E-03)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7674940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7677
  2.1803  2.1803  1.9122  1.9122  1.5997  1.1927  1.1927  0.9833  0.9833  1.0193
  0.7535  0.7535  0.6438  0.6438  0.7243  0.7178  0.7178  0.4387  0.4387  0.3137
  0.3137  0.2193  0.5020  0.4538  0.4538  0.2722  0.4260  0.4260  0.3560  0.3560
  0.3250  0.3532  0.3532  0.3790  0.3790

  free energy =  -0.143424240683E+04  energy without entropy=  -0.143416458704E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4754(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0548: real time    0.0910
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3533: real time    2.3536
       DOS:  cpu time    0.0018: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.4353: real time    2.4747

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.3899952E-04  (-0.7450296E-04)
 number of electron     895.9999834 magnetization 
 augmentation part      199.7674940 magnetization 

  free energy =  -0.143424244583E+04  energy without entropy=  -0.143416448157E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5631: real time    0.5633
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16906.07406-17006.17798-17561.91950   -59.43865  -259.19942  -204.99113
  Hartree  2738.48784  2758.90344  2244.01092   -73.98586  -286.05333  -174.70254
  E(xc)   -3994.87248 -3990.67216 -3993.83608     0.84360    -0.74474     1.13682
  Local    1879.79784  1946.58147  3024.82506   135.06134   556.28031   376.11546
  n-local -2678.51342 -2678.51342 -2678.51342     0.00000     0.00000     0.00000
  augment  1410.47229  1410.47229  1410.47229     0.00000     0.00000     0.00000
  Kinetic 10510.05749 10509.14789 10506.86544     2.77482     6.46441    -0.45196
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.27599   -25.88995   -23.72677     5.25525    16.74722    -2.89335
  in kB     -11.56178   -18.39114   -16.85451     3.73311    11.89653    -2.05531
  external pressure =      -15.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      3.08 kB
  Total+kin.     4.541       2.571       2.117       4.454      10.950      -1.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.24244583 eV

  energy  without entropy=    -1434.16448157  energy(sigma->0) =    -1434.21645774
 
 d Force = 0.2266923E-01[-0.117E+00, 0.162E+00]  d Energy = 0.2219422E-01 0.475E-03
 d Force = 0.5392029E+01[ 0.342E+01, 0.737E+01]  d Ewald  = 0.5391026E+01 0.100E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0853: real time    0.1227


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.242446  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.843758 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5481: real time    0.6249
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4633.73       4597.73

    ORTHCH:  cpu time    0.2609: real time    0.2609
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7369: real time   16.0795


--------------------------------------- Iteration   4755(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0798
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8163: real time    3.8168
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9477: real time    3.9861

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.3739708E-01  (-0.4924981E-02)
 number of electron     895.9999652 magnetization 
 augmentation part      199.7612396 magnetization 

  free energy =  -0.143427980391E+04  energy without entropy=  -0.143420765946E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4755(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0721
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6606: real time    3.6609
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7913: real time    3.8280

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7888993E-02  (-0.8607824E-02)
 number of electron     895.9999652 magnetization 
 augmentation part      199.7597726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7708
  2.2055  2.2055  1.8586  1.8586  1.6515  1.2439  1.2439  1.0661  1.0661  1.0806
  0.9201  0.9201  0.7800  0.7017  0.7017  0.6910  0.6910  0.4996  0.4996  0.3241
  0.3241  0.2242  0.5390  0.4188  0.4188  0.2576  0.2789  0.4362  0.4362  0.4388
  0.3846  0.3846  0.3595  0.3595  0.3848  0.3260  0.3382

  free energy =  -0.143428769291E+04  energy without entropy=  -0.143421588688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4755(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0691
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.4716: real time    3.4719
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6028: real time    3.6359

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3486239E-03  (-0.5042636E-03)
 number of electron     895.9999652 magnetization 
 augmentation part      199.7594823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7698
  2.2008  2.2008  1.9587  1.8445  1.6408  1.2204  1.2204  1.2106  1.0807  1.0807
  0.9502  0.9502  0.7925  0.6845  0.6845  0.6873  0.6873  0.5283  0.5283  0.3300
  0.3300  0.5385  0.2187  0.4336  0.4336  0.4290  0.4290  0.2563  0.4417  0.3810
  0.3810  0.3006  0.3869  0.3869  0.3504  0.3504  0.3389  0.3828

  free energy =  -0.143428804153E+04  energy without entropy=  -0.143421609340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4755(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0685
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2212: real time    2.2214
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2947: real time    2.3183

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2424176E-04  (-0.5276739E-04)
 number of electron     895.9999652 magnetization 
 augmentation part      199.7594823 magnetization 

  free energy =  -0.143428806577E+04  energy without entropy=  -0.143421617510E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5547: real time    0.5549
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16915.75621-17005.27947-17559.24880   -62.16435  -258.26202  -204.21688
  Hartree  2730.69375  2757.29340  2247.53409   -74.35599  -284.42584  -173.29885
  E(xc)   -3994.76549 -3990.52296 -3993.70222     0.93740    -0.65949     1.22984
  Local    1896.47518  1946.92584  3018.48814   137.92091   553.69934   374.15793
  n-local -2677.74302 -2677.74302 -2677.74302     0.00000     0.00000     0.00000
  augment  1410.42391  1410.42391  1410.42391     0.00000     0.00000     0.00000
  Kinetic 10509.56224 10508.10071 10506.22097     2.66151     6.60287    -0.76739
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.74111   -26.43306   -23.65841     4.99949    16.95485    -2.89535
  in kB     -11.89218   -18.77694   -16.80595     3.55143    12.04402    -2.05673
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.86 kB
  Total+kin.     4.310       2.130       2.136       4.248      11.132      -1.254


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.28806577 eV

  energy  without entropy=    -1434.21617510  energy(sigma->0) =    -1434.26410221
 
 d Force = 0.4630174E-01[-0.914E-01, 0.184E+00]  d Energy = 0.4561994E-01 0.682E-03
 d Force = 0.6113646E+01[ 0.415E+01, 0.808E+01]  d Ewald  = 0.6112709E+01 0.937E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.288066  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.889378 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5397: real time    0.6001
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4633.17       4596.05

    ORTHCH:  cpu time    0.2587: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5998: real time   15.8888


--------------------------------------- Iteration   4756(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.8126: real time    3.8129
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9429: real time    3.9718

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.6612309E-01  (-0.3990097E-02)
 number of electron     895.9999632 magnetization 
 augmentation part      199.7528148 magnetization 

  free energy =  -0.143435416462E+04  energy without entropy=  -0.143428856766E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4756(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0725
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6905: real time    3.6909
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8209: real time    3.8571

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7256582E-02  (-0.7909552E-02)
 number of electron     895.9999632 magnetization 
 augmentation part      199.7512726 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7868
  2.2031  2.2031  1.8868  1.8868  1.4327  1.4327  1.2393  1.2393  1.0538  1.0538
  0.8275  0.8275  0.7868  0.7868  0.6750  0.6750  0.4565  0.4565  0.5017  0.5017
  0.4771  0.4771  0.3508  0.3508  0.3927  0.3927  0.2405  0.2619  0.2758  0.3384
  0.3384  0.3690  0.3690  0.4002  0.3753

  free energy =  -0.143436142120E+04  energy without entropy=  -0.143429575566E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4756(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0810
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4853: real time    3.4856
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6125: real time    3.6604

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3481497E-03  (-0.5075414E-03)
 number of electron     895.9999632 magnetization 
 augmentation part      199.7518934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.1995  2.1995  1.9707  1.8931  1.5001  1.5001  1.2141  1.2141  1.0529  1.0529
  0.7958  0.7958  0.8311  0.8311  0.6978  0.6978  0.5652  0.5652  0.4576  0.4576
  0.2383  0.2383  0.4734  0.4734  0.3523  0.3523  0.4469  0.4469  0.2991  0.3625
  0.3625  0.3834  0.3834  0.3299  0.3595  0.3595

  free energy =  -0.143436176935E+04  energy without entropy=  -0.143429599531E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4756(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0825
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4009: real time    2.4012
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4658: real time    2.5116

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.1345673E-04  (-0.8163741E-04)
 number of electron     895.9999632 magnetization 
 augmentation part      199.7518934 magnetization 

  free energy =  -0.143436178281E+04  energy without entropy=  -0.143429598706E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16926.54408-17005.65213-17554.88154   -65.41420  -257.59576  -203.33207
  Hartree  2722.07029  2754.72196  2252.31066   -75.24483  -283.05462  -171.87833
  E(xc)   -3994.62998 -3990.34589 -3993.52586     1.01932    -0.57673     1.31820
  Local    1915.11046  1949.53083  3009.09861   141.97537   551.51850   371.99260
  n-local -2677.04529 -2677.04529 -2677.04529     0.00000     0.00000     0.00000
  augment  1410.40523  1410.40523  1410.40523     0.00000     0.00000     0.00000
  Kinetic 10509.01777 10506.99196 10505.53486     2.47657     6.74785    -0.98863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.24709   -27.02481   -23.73481     4.81224    17.03924    -2.88823
  in kB     -12.25161   -19.19729   -16.86022     3.41841    12.10396    -2.05168
  external pressure =      -16.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      2.59 kB
  Total+kin.     4.064       1.614       2.083       4.066      11.242      -1.170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.36178281 eV

  energy  without entropy=    -1434.29598706  energy(sigma->0) =    -1434.33985089
 
 d Force = 0.7423857E-01[-0.619E-01, 0.210E+00]  d Energy = 0.7371704E-01 0.522E-03
 d Force = 0.6794220E+01[ 0.483E+01, 0.876E+01]  d Ewald  = 0.6793333E+01 0.887E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.361783  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.963095 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5400: real time    0.6019
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4639.64       4595.91

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.8089: real time   16.1194


--------------------------------------- Iteration   4757(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0962
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7291: real time    3.7294
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8591: real time    3.9152

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9756763E-01  (-0.4521012E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.7438116 magnetization 

  free energy =  -0.143445933698E+04  energy without entropy=  -0.143439999638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4757(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0734
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6675: real time    3.6678
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7998: real time    3.8370

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7769157E-02  (-0.8438024E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.7428066 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.2799  2.0883  2.0883  1.9539  1.5549  1.5549  1.5153  1.1299  1.1299  1.0149
  1.0149  0.8081  0.8081  0.6754  0.6754  0.7163  0.7163  0.6712  0.4741  0.4741
  0.2268  0.2268  0.4664  0.4664  0.3511  0.3511  0.4956  0.4553  0.2915  0.3934
  0.3934  0.3284  0.3284  0.4180  0.3778  0.3778  0.3567  0.3567

  free energy =  -0.143446710614E+04  energy without entropy=  -0.143440769855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4757(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0800
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3952: real time    3.3955
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5336: real time    3.5712

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3552989E-03  (-0.4696433E-03)
 number of electron     895.9999766 magnetization 
 augmentation part      199.7434882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.2719  2.0636  2.0636  1.9603  1.8424  1.4805  1.4805  1.1628  1.1628  1.0218
  1.0218  0.8311  0.8311  0.6878  0.6878  0.7451  0.7451  0.6261  0.4734  0.4734
  0.5040  0.5040  0.3942  0.3942  0.4457  0.4457  0.2445  0.2445  0.3895  0.3895
  0.2931  0.2931  0.3800  0.3800  0.3966  0.3350  0.3350  0.3539  0.3539

  free energy =  -0.143446746144E+04  energy without entropy=  -0.143440806211E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4757(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0603: real time    0.0832
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.1813: real time    2.1816
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2692: real time    2.2929

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3548415E-04  (-0.5042902E-04)
 number of electron     895.9999766 magnetization 
 augmentation part      199.7434882 magnetization 

  free energy =  -0.143446749692E+04  energy without entropy=  -0.143440811749E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16938.42956-17007.31724-17548.74161   -69.23644  -257.13442  -202.39198
  Hartree  2712.91787  2751.73886  2258.25186   -76.69105  -281.88105  -170.56825
  E(xc)   -3994.47367 -3990.14274 -3993.30747     1.08917    -0.49931     1.40173
  Local    1935.41359  1953.89459  2996.76157   147.27676   549.62921   369.78584
  n-local -2676.42031 -2676.42031 -2676.42031     0.00000     0.00000     0.00000
  augment  1410.41399  1410.41399  1410.41399     0.00000     0.00000     0.00000
  Kinetic 10508.40609 10505.81681 10504.79485     2.21761     6.89414    -1.11955
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.80348   -27.64752   -23.87859     4.65605    17.00858    -2.89221
  in kB     -12.64685   -19.63964   -16.96235     3.30746    12.08219    -2.05451
  external pressure =      -16.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      2.28 kB
  Total+kin.     3.794       1.035       2.013       3.881      11.284      -1.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.46749692 eV

  energy  without entropy=    -1434.40811749  energy(sigma->0) =    -1434.44770378
 
 d Force = 0.1062258E+00[-0.282E-01, 0.241E+00]  d Energy = 0.1057141E+00 0.512E-03
 d Force = 0.7411149E+01[ 0.544E+01, 0.938E+01]  d Ewald  = 0.7410329E+01 0.820E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1254


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.467497  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.068810 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5462: real time    0.6616
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4638.94       4592.95

    ORTHCH:  cpu time    0.2619: real time    0.2619
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4471: real time   15.8492


--------------------------------------- Iteration   4758(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0680
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7536: real time    3.7547
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8830: real time    3.9122

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1327144E+00  (-0.4447745E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7370489 magnetization 

  free energy =  -0.143460017589E+04  energy without entropy=  -0.143454759804E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4758(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0741
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6965: real time    3.6969
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8264: real time    3.8649

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7709950E-02  (-0.8409182E-02)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7342437 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.2375  2.1297  2.1297  1.9469  1.6659  1.2877  1.2129  1.2129  1.1441  1.1441
  0.7892  0.7892  0.9115  0.7014  0.7014  0.7016  0.5568  0.5568  0.2570  0.2570
  0.4019  0.4019  0.4983  0.4983  0.4757  0.4757  0.2941  0.2941  0.3294  0.3294
  0.4004  0.4004  0.3742  0.3742  0.4388  0.3881

  free energy =  -0.143460788584E+04  energy without entropy=  -0.143455547240E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4758(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0664
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.4884: real time    3.4886
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6184: real time    3.6492

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3254932E-03  (-0.5106664E-03)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7344165 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7941
  2.2481  2.1238  2.1238  2.0191  1.6535  1.2877  1.2338  1.2338  1.1423  1.1423
  0.8083  0.8083  0.9123  0.7030  0.7030  0.7123  0.6170  0.6170  0.5321  0.5321
  0.4591  0.4591  0.3986  0.3986  0.2628  0.2628  0.4521  0.3469  0.3469  0.3020
  0.3020  0.3402  0.3402  0.4044  0.4044  0.3734  0.3734

  free energy =  -0.143460821133E+04  energy without entropy=  -0.143455560099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4758(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0703
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1935: real time    2.1937
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2572: real time    2.2911

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2613088E-04  (-0.5554617E-04)
 number of electron     895.9999932 magnetization 
 augmentation part      199.7344165 magnetization 

  free energy =  -0.143460823746E+04  energy without entropy=  -0.143455575601E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5642: real time    0.5644
    STRESS:  cpu time    0.2063: real time    0.2063
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16951.40103-17010.27503-17540.75586   -73.67025  -256.82626  -201.44658
  Hartree  2702.45990  2747.40554  2265.69112   -78.71540  -280.71933  -169.11899
  E(xc)   -3994.30342 -3989.92451 -3993.05839     1.14502    -0.42247     1.47317
  Local    1958.07351  1960.82991  2980.88274   153.89311   547.80498   367.30698
  n-local -2675.87353 -2675.87353 -2675.87353     0.00000     0.00000     0.00000
  augment  1410.42010  1410.42010  1410.42010     0.00000     0.00000     0.00000
  Kinetic 10507.68138 10504.64034 10504.03010     1.85456     7.01600    -1.13584
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.57457   -28.40866   -24.29521     4.50705    16.85291    -2.92127
  in kB     -13.19460   -20.18033   -17.25830     3.20162    11.97160    -2.07515
  external pressure =      -16.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.83 kB
  Total+kin.     3.382       0.319       1.782       3.677      11.251      -1.012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.60823746 eV

  energy  without entropy=    -1434.55575601  energy(sigma->0) =    -1434.59074364
 
 d Force = 0.1410860E+00[ 0.752E-02, 0.275E+00]  d Energy = 0.1407405E+00 0.345E-03
 d Force = 0.7944616E+01[ 0.596E+01, 0.993E+01]  d Ewald  = 0.7943826E+01 0.790E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1224


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.608237  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.209550 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5461: real time    0.6452
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36863.86 KBytes
  max/ min on nodes  :       4637.95       4594.50

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5721: real time   15.8945


--------------------------------------- Iteration   4759(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0672
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.7137: real time    3.7140
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8436: real time    3.8701

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1675514E+00  (-0.5329284E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7261578 magnetization 

  free energy =  -0.143477576275E+04  energy without entropy=  -0.143473037834E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4759(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0703
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6840: real time    3.6843
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.8162: real time    3.8510

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9035848E-02  (-0.9706849E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7226344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.2650  2.1434  2.1434  1.9948  1.6600  1.3902  1.3902  1.1561  1.1561  0.9889
  0.9889  0.8224  0.8224  0.8189  0.8189  0.7369  0.7369  0.6496  0.5276  0.5276
  0.2439  0.2439  0.4875  0.4875  0.4046  0.4046  0.4793  0.4415  0.4415  0.2947
  0.3381  0.3381  0.3310  0.3793  0.3793  0.3893  0.3893  0.3526  0.3526

  free energy =  -0.143478479860E+04  energy without entropy=  -0.143473942973E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4759(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0749
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4240: real time    3.4246
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0650: real time    0.0651
    MIXING:  cpu time    0.0079: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.5615: real time    3.6016

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4120632E-03  (-0.5340029E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7238422 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2098  2.2098  1.9639  1.9639  1.5143  1.5143  1.1824  0.9738  0.9738  0.8699
  0.8699  1.0068  0.8074  0.7811  0.7811  0.5993  0.5993  0.6536  0.1778  0.4434
  0.4434  0.4590  0.4590  0.4865  0.2708  0.3087  0.3087  0.3691  0.3691  0.3918
  0.3918  0.3616  0.3616  0.3531  0.3943

  free energy =  -0.143478521066E+04  energy without entropy=  -0.143473987696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4759(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0674
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2684: real time    2.2686
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3316: real time    2.3634

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4535426E-04  (-0.6426717E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7238422 magnetization 

  free energy =  -0.143478525602E+04  energy without entropy=  -0.143473998124E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0573
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5611: real time    0.5614
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16965.44285-17014.50410-17530.85825   -78.73971  -256.63727  -200.53747
  Hartree  2690.47484  2741.81000  2274.87295   -81.42711  -279.61974  -167.76184
  E(xc)   -3994.11580 -3989.69231 -3992.77875     1.18309    -0.34866     1.53327
  Local    1983.28184  1970.19298  2961.12035   161.98943   546.07207   364.84648
  n-local -2675.41505 -2675.41505 -2675.41505     0.00000     0.00000     0.00000
  augment  1410.42372  1410.42372  1410.42372     0.00000     0.00000     0.00000
  Kinetic 10506.84670 10503.49909 10503.26031     1.40110     7.11343    -1.03799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.57808   -29.31715   -25.00620     4.40680    16.57984    -2.95755
  in kB     -13.90745   -20.82568   -17.76336     3.13040    11.77763    -2.10092
  external pressure =      -17.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      1.21 kB
  Total+kin.     2.811      -0.539       1.372       3.487      11.144      -0.939


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.78525602 eV

  energy  without entropy=    -1434.73998124  energy(sigma->0) =    -1434.77016443
 
 d Force = 0.1773280E+00[ 0.446E-01, 0.310E+00]  d Energy = 0.1770186E+00 0.309E-03
 d Force = 0.8374321E+01[ 0.638E+01, 0.104E+02]  d Ewald  = 0.8373567E+01 0.754E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1116


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9978
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.785256  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.386569 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5400: real time    0.6003
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4638.23       4596.05

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5181: real time   15.7951


--------------------------------------- Iteration   4760(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7888: real time    3.7891
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9184: real time    3.9467

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2050044E+00  (-0.4674093E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7143203 magnetization 

  free energy =  -0.143499021509E+04  energy without entropy=  -0.143495230462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4760(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0728
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6663: real time    3.6667
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8028: real time    3.8336

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8102940E-02  (-0.8722280E-02)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7137470 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.2290  2.2290  1.9650  1.9650  1.4745  1.4745  1.0892  1.0892  1.1609  1.1609
  0.9584  0.8406  0.8406  0.7041  0.7041  0.7993  0.6718  0.6718  0.1726  0.4842
  0.4842  0.5139  0.4762  0.4762  0.3981  0.3981  0.4403  0.4403  0.2714  0.3017
  0.3017  0.3420  0.3420  0.3772  0.3772  0.3670  0.3670

  free energy =  -0.143499831803E+04  energy without entropy=  -0.143496040133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4760(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0998
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4252: real time    3.4256
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5564: real time    3.6199

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3336795E-03  (-0.4975475E-03)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7132762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7887
  2.2244  2.2244  1.9731  1.9731  1.4879  1.4879  1.1651  1.1651  1.1712  1.1712
  0.9524  0.8371  0.8371  0.7145  0.7145  0.8195  0.6607  0.6607  0.4847  0.4847
  0.1791  0.5179  0.5179  0.2099  0.3840  0.3840  0.4569  0.4569  0.2965  0.2965
  0.4645  0.3429  0.3429  0.4056  0.4056  0.3673  0.3673  0.3652

  free energy =  -0.143499865171E+04  energy without entropy=  -0.143496077920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4760(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0647
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2035: real time    2.2037
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2750: real time    2.2961

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2297901E-04  (-0.5198854E-04)
 number of electron     895.9999967 magnetization 
 augmentation part      199.7132762 magnetization 

  free energy =  -0.143499867469E+04  energy without entropy=  -0.143496081115E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0626: real time    0.0627
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.1945: real time    0.1945
    FORCOR:  cpu time    0.0645: real time    0.0649
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16980.53715-17019.95743-17518.99037   -84.45444  -256.54946  -199.69575
  Hartree  2678.58019  2735.70652  2284.88117   -84.72775  -278.59180  -166.49090
  E(xc)   -3993.91448 -3989.44194 -3992.46742     1.20975    -0.27671     1.58624
  Local    2009.54588  1981.34290  2938.59113   171.40717   544.43409   362.43708
  n-local -2675.06752 -2675.06752 -2675.06752     0.00000     0.00000     0.00000
  augment  1410.44127  1410.44127  1410.44127     0.00000     0.00000     0.00000
  Kinetic 10505.89406 10502.36352 10502.46253     0.84832     7.17770    -0.83210
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.68924   -30.24416   -25.78070     4.28304    16.19381    -2.99543
  in kB     -14.69677   -21.48419   -18.31353     3.04250    11.50341    -2.12783
  external pressure =      -18.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =      0.56 kB
  Total+kin.     2.169      -1.443       0.947       3.262      10.964      -0.863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.99867469 eV

  energy  without entropy=    -1434.96081115  energy(sigma->0) =    -1434.98605351
 
 d Force = 0.2139092E+00[ 0.816E-01, 0.346E+00]  d Energy = 0.2134187E+00 0.491E-03
 d Force = 0.8680535E+01[ 0.666E+01, 0.107E+02]  d Ewald  = 0.8679809E+01 0.726E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1305


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.998675  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.599987 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5315: real time    0.7243
    FEWALD:  cpu time    0.0087: real time    0.0091

 real space projection operators:
  total allocation   :      36864.42 KBytes
  max/ min on nodes  :       4641.05       4595.77

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5133: real time   16.0056


--------------------------------------- Iteration   4761(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0633
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7409: real time    3.7411
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0598
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8690: real time    3.8968

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2388511E+00  (-0.4832026E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7064880 magnetization 

  free energy =  -0.143523750285E+04  energy without entropy=  -0.143520701981E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4761(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0929
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6618: real time    3.6621
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    3.8079: real time    3.8504

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9018688E-02  (-0.9644251E-02)
 number of electron     895.9999918 magnetization 
 augmentation part      199.6993521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7865
  2.2652  2.0346  2.0346  1.9547  1.3926  1.3926  1.2194  1.2194  1.0914  0.8878
  0.8878  0.8801  0.6358  0.6358  0.7273  0.6433  0.5797  0.5797  0.4955  0.4955
  0.2388  0.2388  0.5191  0.4194  0.4194  0.3536  0.3536  0.3926  0.3926  0.4197
  0.4197  0.2968  0.3144  0.3520  0.3442

  free energy =  -0.143524652154E+04  energy without entropy=  -0.143521612741E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4761(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0871
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3880: real time    3.3891
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5199: real time    3.5697

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4119553E-03  (-0.5471559E-03)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7026308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.2662  2.0299  2.0299  1.9535  1.5492  1.4061  1.2171  1.2171  1.1097  0.9206
  0.9206  0.8916  0.6626  0.6626  0.7007  0.7007  0.6075  0.6075  0.4513  0.4513
  0.5247  0.4515  0.4515  0.2441  0.2441  0.3578  0.3578  0.4508  0.4508  0.2818
  0.3504  0.3504  0.3229  0.3229  0.3522  0.3875

  free energy =  -0.143524693349E+04  energy without entropy=  -0.143521653107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4761(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0905
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.2880: real time    2.2882
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.4057

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2716379E-04  (-0.6610839E-04)
 number of electron     895.9999918 magnetization 
 augmentation part      199.7026308 magnetization 

  free energy =  -0.143524696066E+04  energy without entropy=  -0.143521651577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0666: real time    0.0668
    FORHAR:  cpu time    0.0424: real time    0.0425
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16996.66163-17026.55940-17505.10950   -90.80840  -256.56049  -198.93978
  Hartree  2665.33785  2728.78044  2296.77630   -88.68467  -277.43662  -165.21093
  E(xc)   -3993.70435 -3989.17995 -3992.12846     1.21727    -0.20037     1.62764
  Local    2038.21000  1994.37729  2912.08418   182.19021   542.74559   359.99715
  n-local -2674.80234 -2674.80234 -2674.80234     0.00000     0.00000     0.00000
  augment  1410.44716  1410.44716  1410.44716     0.00000     0.00000     0.00000
  Kinetic 10504.87364 10501.28863 10501.63888     0.23717     7.19589    -0.51158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.93114   -31.27965   -26.72525     4.15157    15.74401    -3.03750
  in kB     -15.57897   -22.21976   -18.98450     2.94910    11.18388    -2.15771
  external pressure =      -18.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.20 kB
  Total+kin.     1.436      -2.454       0.427       3.017      10.745      -0.790


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.24696066 eV

  energy  without entropy=    -1435.21651577  energy(sigma->0) =    -1435.23681236
 
 d Force = 0.2488793E+00[ 0.116E+00, 0.382E+00]  d Energy = 0.2482860E+00 0.593E-03
 d Force = 0.8846827E+01[ 0.681E+01, 0.109E+02]  d Ewald  = 0.8846096E+01 0.730E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1399


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.246961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.848273 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5300: real time    0.6514
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.41 KBytes
  max/ min on nodes  :       4643.58       4594.64

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4972: real time   15.9314


--------------------------------------- Iteration   4762(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0889
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7684: real time    3.7687
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8967: real time    3.9481

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2713257E+00  (-0.4469771E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6929496 magnetization 

  free energy =  -0.143551825916E+04  energy without entropy=  -0.143549446806E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4762(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0517: real time    0.0783
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6626: real time    3.6634
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8062: real time    3.8344

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8320133E-02  (-0.8980875E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6889054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7881
  2.2057  2.2057  2.1707  1.7985  1.7985  1.2988  1.2142  1.2142  1.2265  0.9992
  0.9992  0.9328  0.6692  0.6692  0.7239  0.7239  0.6655  0.6655  0.4563  0.4563
  0.5111  0.5111  0.2308  0.4316  0.4316  0.2678  0.3746  0.3746  0.3448  0.3448
  0.4462  0.4462  0.3110  0.3328  0.3328  0.3436  0.3958  0.4205

  free energy =  -0.143552657930E+04  energy without entropy=  -0.143550277793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4762(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0612
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3874: real time    3.3878
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5180: real time    3.5446

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3549776E-03  (-0.5260153E-03)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6907989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.2822  2.1758  2.1758  1.8016  1.8016  1.2675  1.2675  1.2301  1.2301  1.0254
  1.0254  0.9322  0.7262  0.7262  0.6118  0.6118  0.7177  0.7177  0.5465  0.5465
  0.4859  0.4859  0.2274  0.3997  0.3997  0.4255  0.4255  0.4479  0.4479  0.2620
  0.3394  0.3394  0.3948  0.3772  0.3772  0.3125  0.3342  0.3342  0.3421

  free energy =  -0.143552693427E+04  energy without entropy=  -0.143550328519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4762(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0713
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2313: real time    2.2315
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2941: real time    2.3304

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3893221E-04  (-0.5700352E-04)
 number of electron     895.9999958 magnetization 
 augmentation part      199.6907989 magnetization 

  free energy =  -0.143552697321E+04  energy without entropy=  -0.143550328506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17013.79376-17034.20295-17489.18978   -97.77877  -256.68171  -198.27424
  Hartree  2651.63970  2721.52045  2310.04629   -93.20046  -276.56198  -164.05236
  E(xc)   -3993.47957 -3988.90216 -3991.76564     1.20490    -0.11996     1.65879
  Local    2068.41078  2008.80478  2882.15084   194.21718   541.43885   357.68968
  n-local -2674.61230 -2674.61230 -2674.61230     0.00000     0.00000     0.00000
  augment  1410.47118  1410.47118  1410.47118     0.00000     0.00000     0.00000
  Kinetic 10503.77610 10500.24682 10500.80196    -0.41915     7.18066    -0.10916
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.21935   -32.30566   -27.72893     4.02371    15.25585    -3.08729
  in kB     -16.49406   -22.94859   -19.69747     2.85828    10.83712    -2.19308
  external pressure =      -19.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -0.97 kB
  Total+kin.     0.670      -3.483      -0.111       2.763      10.503      -0.725


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.52697321 eV

  energy  without entropy=    -1435.50328506  energy(sigma->0) =    -1435.51907716
 
 d Force = 0.2803807E+00[ 0.147E+00, 0.414E+00]  d Energy = 0.2800126E+00 0.368E-03
 d Force = 0.8857179E+01[ 0.679E+01, 0.109E+02]  d Ewald  = 0.8856447E+01 0.732E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0968


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.526973  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.128286 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5390: real time    0.6066
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36879.33 KBytes
  max/ min on nodes  :       4645.12       4591.12

    ORTHCH:  cpu time    0.2557: real time    0.2557
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4623: real time   15.7392


--------------------------------------- Iteration   4763(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0825
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7957: real time    3.7960
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9225: real time    3.9683

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2979519E+00  (-0.5013569E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6832571 magnetization 

  free energy =  -0.143582488620E+04  energy without entropy=  -0.143580660501E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4763(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0702
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6577: real time    3.6580
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7859: real time    3.8220

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9055357E-02  (-0.9688713E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6785135 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.2616  2.1358  2.0038  2.0038  1.5708  1.3024  1.3024  1.0853  1.0853  1.1161
  0.8693  0.8693  0.6617  0.6617  0.7299  0.7299  0.5376  0.5376  0.4427  0.4427
  0.2978  0.2978  0.4902  0.4902  0.2869  0.2869  0.3341  0.3341  0.4105  0.4105
  0.4573  0.4573  0.3543  0.3937  0.3937  0.3889

  free energy =  -0.143583394155E+04  energy without entropy=  -0.143581557393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4763(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0783
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3820: real time    3.3823
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5304: real time    3.5548

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3876822E-03  (-0.5215041E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6788434 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.2928  2.1411  2.0073  2.0073  1.5754  1.3537  1.3537  1.1288  1.1288  1.1159
  0.8866  0.8866  0.6823  0.6823  0.7530  0.7530  0.4724  0.4724  0.5448  0.5448
  0.4976  0.4976  0.3977  0.3977  0.4838  0.2969  0.2969  0.2757  0.4024  0.4024
  0.3028  0.3530  0.3530  0.3936  0.3936  0.3682  0.3831

  free energy =  -0.143583432924E+04  energy without entropy=  -0.143581609896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4763(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0650
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2870: real time    2.2872
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3547: real time    2.3800

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3920701E-04  (-0.5827105E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.6788434 magnetization 

  free energy =  -0.143583436844E+04  energy without entropy=  -0.143581603171E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5533: real time    0.5555
    STRESS:  cpu time    0.2031: real time    0.2031
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17031.90870-17042.75217-17471.22519  -105.32862  -256.93519  -197.68875
  Hartree  2637.07905  2713.61724  2324.48920   -98.33410  -275.48285  -162.99219
  E(xc)   -3993.25243 -3988.61848 -3991.38647     1.17446    -0.03136     1.68348
  Local    2100.43215  2024.68124  2848.94504   207.47136   540.06505   355.52515
  n-local -2674.47631 -2674.47631 -2674.47631     0.00000     0.00000     0.00000
  augment  1410.49428  1410.49428  1410.49428     0.00000     0.00000     0.00000
  Kinetic 10502.65624 10499.25127 10499.93270    -1.07866     7.13438     0.35039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.60720   -33.43440   -28.85823     3.90443    14.75004    -3.12193
  in kB     -17.47992   -23.75040   -20.49968     2.77355    10.47781    -2.21769
  external pressure =      -20.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -1.83 kB
  Total+kin.    -0.171      -4.603      -0.720       2.507      10.248      -0.656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.83436844 eV

  energy  without entropy=    -1435.81603171  energy(sigma->0) =    -1435.82825620
 
 d Force = 0.3076378E+00[ 0.174E+00, 0.442E+00]  d Energy = 0.3073952E+00 0.243E-03
 d Force = 0.8700301E+01[ 0.660E+01, 0.108E+02]  d Ewald  = 0.8699571E+01 0.730E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1044


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9961
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.834368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.435681 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5349: real time    0.6160
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36874.83 KBytes
  max/ min on nodes  :       4644.42       4593.23

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5401: real time   15.8452


--------------------------------------- Iteration   4764(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0621
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7417: real time    3.7420
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8682: real time    3.8935

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3207307E+00  (-0.4252763E-02)
 number of electron     896.0000073 magnetization 
 augmentation part      199.6710126 magnetization 

  free energy =  -0.143615505995E+04  energy without entropy=  -0.143614044630E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4764(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0669
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6360: real time    3.6363
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0586
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7724: real time    3.7971

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8690245E-02  (-0.9279341E-02)
 number of electron     896.0000072 magnetization 
 augmentation part      199.6662521 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1731  2.1305  2.1305  1.9797  1.6075  1.6075  1.2375  1.2375  0.9929  0.9929
  1.0025  1.0025  0.6998  0.6998  0.7341  0.7341  0.5662  0.5662  0.6008  0.6008
  0.5150  0.5150  0.2392  0.4140  0.4140  0.2934  0.2934  0.4841  0.3596  0.3596
  0.3086  0.4203  0.4203  0.3817  0.3817  0.3953  0.3953  0.3722  0.3309

  free energy =  -0.143616375019E+04  energy without entropy=  -0.143614903362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4764(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0690
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4376: real time    3.4379
       DOS:  cpu time    0.0020: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5812: real time    3.6018

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3571025E-03  (-0.4847999E-03)
 number of electron     896.0000072 magnetization 
 augmentation part      199.6664760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7717
  2.1668  2.1668  2.1468  1.7583  1.7583  1.1819  1.1819  0.8829  0.8829  0.8676
  0.8676  0.7768  0.7768  0.7744  0.7744  0.6257  0.6257  0.2620  0.2620  0.4380
  0.4380  0.5059  0.4634  0.4634  0.3508  0.3508  0.2863  0.2863  0.3435  0.3435
  0.4045  0.4045  0.3617  0.4040  0.4261

  free energy =  -0.143616410729E+04  energy without entropy=  -0.143614947513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4764(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0891
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1655: real time    2.1657
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2331: real time    2.2821

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2695092E-04  (-0.4866961E-04)
 number of electron     896.0000072 magnetization 
 augmentation part      199.6664760 magnetization 

  free energy =  -0.143616413425E+04  energy without entropy=  -0.143614945303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17050.98370-17052.04259-17451.23046  -113.40832  -257.34947  -197.15908
  Hartree  2621.49544  2705.21986  2340.80116  -103.88002  -274.58654  -162.08789
  E(xc)   -3993.02425 -3988.33532 -3991.00020     1.12284     0.06377     1.69668
  Local    2134.47681  2041.77959  2811.81857   221.66498   539.04429   353.56102
  n-local -2674.38887 -2674.38887 -2674.38887     0.00000     0.00000     0.00000
  augment  1410.50824  1410.50824  1410.50824     0.00000     0.00000     0.00000
  Kinetic 10501.51240 10498.26998 10499.01215    -1.70887     7.07275     0.83320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.03543   -34.62059   -30.11090     3.79061    14.24481    -3.15607
  in kB     -18.49448   -24.59302   -21.38953     2.69269    10.11891    -2.24194
  external pressure =      -21.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -2.74 kB
  Total+kin.    -1.047      -5.777      -1.400       2.251       9.995      -0.596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.16413425 eV

  energy  without entropy=    -1436.14945303  energy(sigma->0) =    -1436.15924051
 
 d Force = 0.3300161E+00[ 0.195E+00, 0.465E+00]  d Energy = 0.3297658E+00 0.250E-03
 d Force = 0.8371270E+01[ 0.624E+01, 0.105E+02]  d Ewald  = 0.8370527E+01 0.743E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9958
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.164134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.765447 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5386: real time    0.6609
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4642.73       4591.55

    ORTHCH:  cpu time    0.2581: real time    0.2582
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4112: real time   15.7485


--------------------------------------- Iteration   4765(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0677
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.7097: real time    3.7100
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8373: real time    3.8691

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3369182E+00  (-0.4536241E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6574021 magnetization 

  free energy =  -0.143650102554E+04  energy without entropy=  -0.143648761884E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4765(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0693
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6490: real time    3.6493
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7800: real time    3.8125

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9372042E-02  (-0.9951423E-02)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6546905 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7719
  2.1807  2.1215  2.1215  1.8208  1.8208  1.2590  1.1724  1.0039  1.0039  0.7812
  0.7812  0.8312  0.8312  0.8009  0.8009  0.6298  0.6298  0.5081  0.5081  0.4597
  0.4597  0.2520  0.3051  0.3051  0.5112  0.4916  0.3758  0.3758  0.4350  0.4350
  0.2958  0.3483  0.3483  0.3603  0.3948  0.3948  0.4060

  free energy =  -0.143651039758E+04  energy without entropy=  -0.143649698350E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4765(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0522: real time    0.0871
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4209: real time    3.4212
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5671: real time    3.6053

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3951614E-03  (-0.5193295E-03)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6545705 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1529  2.1158  2.1158  1.8740  1.8740  1.2605  1.1638  1.0319  1.0319  0.8549
  0.8549  0.8439  0.8439  0.7906  0.7906  0.6446  0.6446  0.6400  0.6400  0.4394
  0.4394  0.5089  0.4107  0.4107  0.4463  0.4463  0.3632  0.3632  0.2910  0.2910
  0.3108  0.3108  0.2899  0.3931  0.3931  0.4008  0.3542  0.3542

  free energy =  -0.143651079274E+04  energy without entropy=  -0.143649750521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4765(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0797
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2118: real time    2.2120
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2770: real time    2.3161

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3113746E-04  (-0.5352311E-04)
 number of electron     896.0000080 magnetization 
 augmentation part      199.6545705 magnetization 

  free energy =  -0.143651082388E+04  energy without entropy=  -0.143649748893E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5646: real time    0.5648
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0085: real time    0.0085
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.99530-17061.88325-17429.24199  -121.95771  -257.95597  -196.64700
  Hartree  2605.35124  2696.60432  2358.11762  -109.91305  -273.63845  -161.15017
  E(xc)   -3992.79322 -3988.04890 -3990.61200     1.05098     0.16668     1.70304
  Local    2169.97585  2059.59147  2771.64382   236.79587   538.18024   351.59475
  n-local -2674.34182 -2674.34182 -2674.34182     0.00000     0.00000     0.00000
  augment  1410.52811  1410.52811  1410.52811     0.00000     0.00000     0.00000
  Kinetic 10500.42775 10497.33499 10498.11860    -2.27754     7.01092     1.30481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.47887   -35.84655   -31.41913     3.69856    13.76342    -3.19457
  in kB     -19.51984   -25.46389   -22.31884     2.62730     9.77696    -2.26929
  external pressure =      -22.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -3.68 kB
  Total+kin.    -1.943      -6.983      -2.110       2.010       9.756      -0.554


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.51082388 eV

  energy  without entropy=    -1436.49748893  energy(sigma->0) =    -1436.50637889
 
 d Force = 0.3469299E+00[ 0.212E+00, 0.482E+00]  d Energy = 0.3466896E+00 0.240E-03
 d Force = 0.7864462E+01[ 0.570E+01, 0.100E+02]  d Ewald  = 0.7863701E+01 0.761E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0868: real time    0.1365


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.510824  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.112136 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5402: real time    0.6035
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36877.64 KBytes
  max/ min on nodes  :       4643.58       4590.14

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4347: real time   15.7622


--------------------------------------- Iteration   4766(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0669
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7563: real time    3.7567
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8851: real time    3.9118

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3470462E+00  (-0.5078589E-02)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6465901 magnetization 

  free energy =  -0.143685783898E+04  energy without entropy=  -0.143684341600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4766(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0700
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6493: real time    3.6496
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7818: real time    3.8129

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9625904E-02  (-0.1021611E-01)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6402344 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7666
  2.1540  2.1540  1.9838  1.8006  1.6222  1.1672  1.1672  1.1793  0.9029  0.9029
  0.9047  0.7563  0.7563  0.5957  0.5957  0.6552  0.6552  0.4206  0.4206  0.4633
  0.4633  0.2504  0.2828  0.2828  0.4705  0.4705  0.3096  0.3096  0.3726  0.3726
  0.4141  0.4141  0.3609  0.3906  0.4096

  free energy =  -0.143686746488E+04  energy without entropy=  -0.143685304862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4766(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4785: real time    3.4788
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6163: real time    3.6385

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4383845E-03  (-0.5482008E-03)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6413808 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7648
  2.1523  2.1523  1.9602  1.8511  1.7455  1.1554  1.1554  1.0171  1.0171  0.9009
  0.9009  0.8016  0.8016  0.6801  0.6801  0.5934  0.5934  0.4953  0.4953  0.4245
  0.4245  0.4894  0.4894  0.4257  0.4257  0.2479  0.2758  0.2758  0.3594  0.3594
  0.3113  0.3113  0.4041  0.4041  0.3604  0.3956

  free energy =  -0.143686790327E+04  energy without entropy=  -0.143685358948E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4766(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0688
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1898: real time    2.1900
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2538: real time    2.2862

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3252699E-04  (-0.5228940E-04)
 number of electron     896.0000027 magnetization 
 augmentation part      199.6413808 magnetization 

  free energy =  -0.143686793579E+04  energy without entropy=  -0.143685361563E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5676: real time    0.5679
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0394: real time    0.0396
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17091.91500-17072.06063-17405.32364  -130.90999  -258.78430  -196.10196
  Hartree  2588.93955  2687.90785  2376.78118  -116.39568  -272.84234  -160.34306
  E(xc)   -3992.56665 -3987.76580 -3990.23117     0.95842     0.27681     1.69979
  Local    2206.68315  2077.88930  2728.27352   252.71873   537.70668   349.76374
  n-local -2674.29489 -2674.29489 -2674.29489     0.00000     0.00000     0.00000
  augment  1410.53392  1410.53392  1410.53392     0.00000     0.00000     0.00000
  Kinetic 10499.37065 10496.38935 10497.19778    -2.74982     6.94001     1.75042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.88076   -37.03239   -32.69478     3.62166    13.29685    -3.23107
  in kB     -20.51568   -26.30626   -23.22501     2.57268     9.44553    -2.29522
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -4.59 kB
  Total+kin.    -2.822      -8.158      -2.791       1.783       9.527      -0.528


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.86793579 eV

  energy  without entropy=    -1436.85361563  energy(sigma->0) =    -1436.86316241
 
 d Force = 0.3576508E+00[ 0.221E+00, 0.494E+00]  d Energy = 0.3571119E+00 0.539E-03
 d Force = 0.7179667E+01[ 0.498E+01, 0.938E+01]  d Ewald  = 0.7178884E+01 0.783E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1076


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.867936  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.469248 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5358: real time    0.6558
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4645.41       4590.00

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4873: real time   15.8480


--------------------------------------- Iteration   4767(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.1032
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8207: real time    3.8211
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9485: real time    4.0153

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3500278E+00  (-0.5970639E-02)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6341516 magnetization 

  free energy =  -0.143721793104E+04  energy without entropy=  -0.143720093241E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4767(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0760
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6351: real time    3.6355
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7656: real time    3.8054

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1029299E-01  (-0.1092530E-01)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6298986 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1526  2.1526  2.0272  1.8733  1.6325  1.3568  1.3568  0.9968  0.9968  0.9556
  0.9556  0.9059  0.9059  0.6896  0.6896  0.5933  0.5933  0.5401  0.5401  0.3943
  0.3943  0.2226  0.4635  0.4635  0.5201  0.5201  0.2916  0.2916  0.3728  0.3728
  0.4655  0.3119  0.3119  0.4187  0.4187  0.3731  0.3731  0.3661

  free energy =  -0.143722822403E+04  energy without entropy=  -0.143721110645E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4767(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0338: real time    0.0765
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4843: real time    3.4846
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6128: real time    3.6564

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4495412E-03  (-0.6031538E-03)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6292457 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7668
  2.1354  2.1354  2.0238  1.9152  1.5490  1.3918  1.3918  1.0070  1.0070  0.9591
  0.9591  0.9675  0.9675  0.6566  0.6566  0.6953  0.6953  0.5628  0.5628  0.4034
  0.4034  0.4383  0.4383  0.4602  0.4602  0.2308  0.4816  0.4816  0.2872  0.2872
  0.4218  0.4218  0.3745  0.3745  0.3028  0.3297  0.3297  0.3841  0.3561

  free energy =  -0.143722867357E+04  energy without entropy=  -0.143721155959E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4767(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0747
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2642: real time    2.2645
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3247: real time    2.3664

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4075108E-04  (-0.6242300E-04)
 number of electron     895.9999927 magnetization 
 augmentation part      199.6292457 magnetization 

  free energy =  -0.143722871432E+04  energy without entropy=  -0.143721157478E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1971: real time    0.1972
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0394: real time    0.0396
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.70972-17082.34496-17379.56400  -140.19298  -259.85736  -195.46448
  Hartree  2572.02177  2679.65238  2396.61945  -123.06003  -272.25141  -159.66865
  E(xc)   -3992.34215 -3987.49103 -3989.86014     0.85158     0.39153     1.68411
  Local    2244.75573  2095.84310  2681.94087   269.09794   537.68822   348.03891
  n-local -2674.24395 -2674.24395 -2674.24395     0.00000     0.00000     0.00000
  augment  1410.53586  1410.53586  1410.53586     0.00000     0.00000     0.00000
  Kinetic 10498.40224 10495.45041 10496.27050    -3.13099     6.85608     2.14891
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.21170   -38.22966   -33.93288     3.56552    12.82707    -3.26120
  in kB     -21.46113   -27.15675   -24.10450     2.53280     9.11182    -2.31662
  external pressure =      -24.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -5.48 kB
  Total+kin.    -3.669      -9.329      -3.444       1.577       9.291      -0.519


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.22871432 eV

  energy  without entropy=    -1437.21157478  energy(sigma->0) =    -1437.22300114
 
 d Force = 0.3612713E+00[ 0.224E+00, 0.499E+00]  d Energy = 0.3607785E+00 0.493E-03
 d Force = 0.6320155E+01[ 0.408E+01, 0.856E+01]  d Ewald  = 0.6319373E+01 0.782E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9954
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.228714  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.830027 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5262: real time    0.6151
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36894.94 KBytes
  max/ min on nodes  :       4649.06       4589.16

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.5817: real time   15.9665


--------------------------------------- Iteration   4768(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0702
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7951: real time    3.7954
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9257: real time    3.9563

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3458492E+00  (-0.6705646E-02)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6214684 magnetization 

  free energy =  -0.143757452278E+04  energy without entropy=  -0.143755330810E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4768(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0772
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6728: real time    3.6731
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8035: real time    3.8439

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1029604E-01  (-0.1094468E-01)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6161836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7613
  2.0824  2.0824  1.9287  1.6175  1.6175  1.6519  1.0945  1.0945  1.0211  0.9410
  0.9410  0.7493  0.7493  0.6389  0.6389  0.5796  0.5300  0.5300  0.5007  0.5007
  0.4928  0.4928  0.4039  0.4039  0.4640  0.2445  0.3701  0.3701  0.3237  0.3237
  0.2794  0.3557  0.3557  0.3399  0.3399  0.3568

  free energy =  -0.143758481882E+04  energy without entropy=  -0.143756349957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4768(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3881: real time    3.3885
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5173: real time    3.5527

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4325172E-03  (-0.5887715E-03)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6171017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7589
  2.0818  2.0818  1.9205  1.6697  1.6179  1.6179  1.0143  1.0143  1.0668  1.0603
  1.0603  0.7356  0.7356  0.6532  0.6532  0.6179  0.6179  0.5226  0.5226  0.4856
  0.4856  0.2348  0.2738  0.2738  0.4355  0.4355  0.4626  0.4626  0.3750  0.3750
  0.3627  0.3627  0.3728  0.3728  0.3558  0.3558  0.3341

  free energy =  -0.143758525134E+04  energy without entropy=  -0.143756405304E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4768(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0825
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2935: real time    2.2940
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3567: real time    2.4038

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3997581E-04  (-0.5859958E-04)
 number of electron     895.9999791 magnetization 
 augmentation part      199.6171017 magnetization 

  free energy =  -0.143758529132E+04  energy without entropy=  -0.143756412127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5626: real time    0.5628
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0027
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.33620-17092.49271-17352.08000  -149.73174  -261.18862  -194.67038
  Hartree  2554.67601  2671.58868  2417.45085  -130.10144  -271.59472  -158.92231
  E(xc)   -3992.11878 -3987.22384 -3989.50014     0.73448     0.51244     1.65508
  Local    2284.07001  2113.51715  2632.95545   286.05000   537.88290   346.17171
  n-local -2674.17757 -2674.17757 -2674.17757     0.00000     0.00000     0.00000
  augment  1410.55409  1410.55409  1410.55409     0.00000     0.00000     0.00000
  Kinetic 10497.56883 10494.51731 10495.33373    -3.42074     6.74668     2.51571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.39509   -39.34836   -35.09506     3.53057    12.35868    -3.25018
  in kB     -22.30176   -27.95143   -24.93006     2.50797     8.77909    -2.30879
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -6.30 kB
  Total+kin.    -4.431     -10.424      -4.049       1.396       9.053      -0.506


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.58529132 eV

  energy  without entropy=    -1437.56412127  energy(sigma->0) =    -1437.57823464
 
 d Force = 0.3570690E+00[ 0.218E+00, 0.496E+00]  d Energy = 0.3565770E+00 0.492E-03
 d Force = 0.5291109E+01[ 0.301E+01, 0.757E+01]  d Ewald  = 0.5290325E+01 0.784E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0872: real time    0.1335


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0065

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.585291  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.186604 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5314: real time    0.6319
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36888.19 KBytes
  max/ min on nodes  :       4648.08       4587.05

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.5639: real time   15.9498


--------------------------------------- Iteration   4769(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0682
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7615: real time    3.7619
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8898: real time    3.9185

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3347686E+00  (-0.5600647E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6109517 magnetization 

  free energy =  -0.143792001989E+04  energy without entropy=  -0.143789365447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4769(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0451: real time    0.0719
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6882: real time    3.6886
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8266: real time    3.8544

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9009984E-02  (-0.9644391E-02)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6041738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7601
  2.0770  2.0018  2.0018  1.6764  1.6465  1.6465  1.1271  1.1271  1.0627  1.0241
  1.0241  0.8470  0.8470  0.7214  0.7214  0.6375  0.6375  0.5844  0.5844  0.5147
  0.5147  0.3822  0.3822  0.4783  0.4783  0.4825  0.2624  0.2624  0.2757  0.2757
  0.3596  0.3596  0.4207  0.4207  0.3568  0.3568  0.3914  0.3578  0.3171

  free energy =  -0.143792902988E+04  energy without entropy=  -0.143790284327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4769(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0680
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.3632: real time    3.3635
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5004: real time    3.5236

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3827854E-03  (-0.5137968E-03)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6054799 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7409
  1.9727  1.9727  1.9777  1.6925  1.1940  1.1940  1.1383  1.1383  0.8568  0.8568
  0.8922  0.8922  0.7797  0.4860  0.4860  0.6551  0.6551  0.5371  0.5371  0.4951
  0.4951  0.3797  0.3797  0.2901  0.2901  0.4689  0.4436  0.3279  0.3279  0.3288
  0.3288  0.3771  0.3771  0.3696  0.3393

  free energy =  -0.143792941266E+04  energy without entropy=  -0.143790303378E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4769(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0669
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1568: real time    2.1570
       DOS:  cpu time    0.0018: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.2280: real time    2.2520

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.4053606E-04  (-0.5295341E-04)
 number of electron     895.9999667 magnetization 
 augmentation part      199.6054799 magnetization 

  free energy =  -0.143792945320E+04  energy without entropy=  -0.143790309401E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.73944-17102.25796-17323.01555  -159.45075  -262.77896  -193.65088
  Hartree  2537.22494  2663.95592  2439.20367  -137.21196  -271.21196  -158.26136
  E(xc)   -3991.89905 -3986.97445 -3989.16037     0.61073     0.63654     1.61358
  Local    2324.25238  2130.44637  2581.55337   303.19239   538.61074   344.27184
  n-local -2674.11459 -2674.11459 -2674.11459     0.00000     0.00000     0.00000
  augment  1410.56302  1410.56302  1410.56302     0.00000     0.00000     0.00000
  Kinetic 10496.86773 10493.59517 10494.39408    -3.60452     6.59197     2.83126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.47648   -40.41799   -36.20784     3.53589    11.84832    -3.19557
  in kB     -23.06994   -28.71125   -25.72054     2.51175     8.41655    -2.27000
  external pressure =      -25.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =     -7.08 kB
  Total+kin.    -5.145     -11.456      -4.629       1.258       8.780      -0.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.92945320 eV

  energy  without entropy=    -1437.90309401  energy(sigma->0) =    -1437.92066680
 
 d Force = 0.3446326E+00[ 0.204E+00, 0.485E+00]  d Energy = 0.3441619E+00 0.471E-03
 d Force = 0.4104740E+01[ 0.179E+01, 0.642E+01]  d Ewald  = 0.4103975E+01 0.766E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1002


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9957
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.929453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.530766 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5274: real time    0.5964
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4645.83       4583.53

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.3964: real time   15.6641


--------------------------------------- Iteration   4770(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0708
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7619: real time    3.7622
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    3.8926: real time    3.9247

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3139158E+00  (-0.5254229E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5987489 magnetization 

  free energy =  -0.143824332843E+04  energy without entropy=  -0.143821070892E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4770(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0809
    SETDIJ:  cpu time    0.0251: real time    0.0273
     EDDAV:  cpu time    3.6346: real time    3.6349
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7809: real time    3.8114

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8937621E-02  (-0.9526599E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5930858 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7494
  2.0154  2.0154  1.9930  1.7636  1.1934  1.1934  1.0747  1.0747  0.9636  0.9636
  0.9943  0.7832  0.7832  0.8261  0.8261  0.5830  0.5830  0.4941  0.4941  0.5626
  0.5626  0.4416  0.4416  0.4244  0.4244  0.4593  0.2955  0.2955  0.3441  0.3441
  0.4313  0.3261  0.3261  0.3646  0.3646  0.3644  0.3376

  free energy =  -0.143825226605E+04  energy without entropy=  -0.143821989923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4770(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0685: real time    0.0958
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4099: real time    3.4102
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5720: real time    3.6003

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3683734E-03  (-0.5060777E-03)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5948596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7491
  2.0208  2.0208  2.0280  1.8156  1.2101  1.2101  1.1065  1.1065  1.0754  0.9111
  0.9111  0.8284  0.8284  0.8271  0.7943  0.6210  0.6210  0.5162  0.5162  0.5007
  0.5007  0.4499  0.4499  0.5367  0.2941  0.2941  0.4473  0.4473  0.4005  0.4005
  0.3431  0.3431  0.3323  0.3323  0.3599  0.3599  0.3366  0.3663

  free energy =  -0.143825263442E+04  energy without entropy=  -0.143822004263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4770(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0676
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2227: real time    2.2230
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2953: real time    2.3188

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2969198E-04  (-0.5065843E-04)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5948596 magnetization 

  free energy =  -0.143825266411E+04  energy without entropy=  -0.143822014439E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5616: real time    0.5618
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.84658-17111.39791-17292.54126  -169.27415  -264.61654  -192.33718
  Hartree  2519.61712  2656.73065  2461.85450  -144.37838  -270.96112  -157.57388
  E(xc)   -3991.68158 -3986.74401 -3988.83694     0.48504     0.76171     1.55597
  Local    2365.28678  2146.44292  2527.95559   320.42230   539.73740   342.15111
  n-local -2674.00370 -2674.00370 -2674.00370     0.00000     0.00000     0.00000
  augment  1410.58309  1410.58309  1410.58309     0.00000     0.00000     0.00000
  Kinetic 10496.34713 10492.70644 10493.42413    -3.68969     6.38496     3.10664
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.32922   -41.31400   -37.19607     3.56513    11.30642    -3.09734
  in kB     -23.67568   -29.34774   -26.42254     2.53252     8.03161    -2.20022
  external pressure =      -26.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -7.73 kB
  Total+kin.    -5.723     -12.329      -5.134       1.153       8.477      -0.472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.25266411 eV

  energy  without entropy=    -1438.22014439  energy(sigma->0) =    -1438.24182420
 
 d Force = 0.3234533E+00[ 0.181E+00, 0.466E+00]  d Energy = 0.3232109E+00 0.242E-03
 d Force = 0.2773874E+01[ 0.427E+00, 0.512E+01]  d Ewald  = 0.2773126E+01 0.749E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1183


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9959
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.252664  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.853977 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5342: real time    0.5936
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36876.80 KBytes
  max/ min on nodes  :       4645.41       4579.88

    ORTHCH:  cpu time    0.2577: real time    0.2577
 Prediction of Wavefunctions ALPHA= 1.986 BETA=-0.990
     LOOP+:  cpu time   15.5102: real time   15.7686


--------------------------------------- Iteration   4771(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0815
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7533: real time    3.7536
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9243

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2845844E+00  (-0.5006236E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5909530 magnetization 

  free energy =  -0.143853721886E+04  energy without entropy=  -0.143849790477E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4771(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0793
    SETDIJ:  cpu time    0.0262: real time    0.0271
     EDDAV:  cpu time    3.6470: real time    3.6473
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7879: real time    3.8219

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8386915E-02  (-0.9012211E-02)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5848215 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7650
  2.0322  2.0322  1.9922  1.6936  1.3138  1.3138  1.0894  1.0894  0.9841  0.9841
  0.7739  0.7739  0.7016  0.7016  0.8091  0.6543  0.6543  0.5234  0.5234  0.5458
  0.3921  0.3921  0.3320  0.3320  0.4405  0.4405  0.3972  0.3972  0.3154  0.3154
  0.3298  0.3637  0.3637  0.3999  0.3785

  free energy =  -0.143854560578E+04  energy without entropy=  -0.143850624188E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4771(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0822
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4242: real time    3.4245
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5538: real time    3.6004

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3360388E-03  (-0.4716302E-03)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5853181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7687
  2.0351  2.0182  2.0182  1.7309  1.2735  1.2735  1.1608  1.1608  0.9685  0.9685
  0.8269  0.8269  0.7331  0.7331  0.8231  0.6906  0.6906  0.5471  0.5471  0.4600
  0.4600  0.3910  0.3910  0.4836  0.4836  0.3289  0.3289  0.3078  0.3078  0.4110
  0.4110  0.3633  0.3633  0.4093  0.3900  0.3569

  free energy =  -0.143854594181E+04  energy without entropy=  -0.143850657747E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4771(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0786
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3483: real time    2.3486
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4235: real time    2.4547

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.1192053E-04  (-0.6204048E-04)
 number of electron     895.9999755 magnetization 
 augmentation part      199.5853181 magnetization 

  free energy =  -0.143854595374E+04  energy without entropy=  -0.143850644098E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5559: real time    0.5561
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17208.56365-17119.68253-17260.85512  -179.12553  -266.67575  -190.66221
  Hartree  2501.82606  2650.32788  2485.23886  -151.65572  -270.84525  -156.75758
  E(xc)   -3991.47457 -3986.54391 -3988.54121     0.36612     0.88497     1.48265
  Local    2407.07707  2160.81793  2472.49767   337.74113   541.24100   339.68178
  n-local -2673.86297 -2673.86297 -2673.86297     0.00000     0.00000     0.00000
  augment  1410.58720  1410.58720  1410.58720     0.00000     0.00000     0.00000
  Kinetic 10496.01192 10491.84425 10492.40718    -3.69743     6.11691     3.33389
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.03042   -42.14361   -38.15986     3.62858    10.72187    -2.92146
  in kB     -24.17379   -29.93706   -27.10717     2.57759     7.61637    -2.07528
  external pressure =      -27.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =     -8.33 kB
  Total+kin.    -6.223     -13.112      -5.643       1.091       8.137      -0.430


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.54595374 eV

  energy  without entropy=    -1438.50644098  energy(sigma->0) =    -1438.53278282
 
 d Force = 0.2933041E+00[ 0.149E+00, 0.438E+00]  d Energy = 0.2932896E+00 0.145E-04
 d Force = 0.1315843E+01[-0.106E+01, 0.369E+01]  d Ewald  = 0.1315156E+01 0.688E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1057


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.545954  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.147266 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5522: real time    0.6479
    FEWALD:  cpu time    0.0078: real time    0.0080

 real space projection operators:
  total allocation   :      36868.64 KBytes
  max/ min on nodes  :       4645.69       4579.59

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.990
     LOOP+:  cpu time   15.6264: real time   15.9681


--------------------------------------- Iteration   4772(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0413: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7748: real time    3.7752
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9050: real time    3.9352

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2450136E+00  (-0.6635831E-02)
 number of electron     895.9999872 magnetization 
 augmentation part      199.5812869 magnetization 

  free energy =  -0.143879095537E+04  energy without entropy=  -0.143874368362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4772(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0756
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6222: real time    3.6225
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7526: real time    3.7921

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9802134E-02  (-0.1042463E-01)
 number of electron     895.9999872 magnetization 
 augmentation part      199.5752446 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.0711  2.0220  2.0220  1.7475  1.3164  1.3164  1.0078  1.0078  1.1436  1.1436
  1.0899  1.0899  0.7334  0.7334  0.7694  0.7694  0.6902  0.5610  0.5610  0.4732
  0.4732  0.5577  0.4772  0.4772  0.3870  0.3870  0.3433  0.3433  0.3006  0.3006
  0.3566  0.3566  0.4371  0.3795  0.3795  0.4021  0.4021  0.3908

  free energy =  -0.143880075751E+04  energy without entropy=  -0.143875363099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4772(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0684
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4957: real time    3.4961
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.6263: real time    3.6592

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3979232E-03  (-0.5307795E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.5746367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.0763  2.0251  2.0251  1.7657  1.4054  1.4054  1.3055  1.3055  1.0367  1.0367
  0.9375  0.9375  0.8609  0.8609  0.7579  0.7579  0.7237  0.5567  0.5567  0.4885
  0.4885  0.5601  0.4893  0.4893  0.3434  0.3434  0.3887  0.3887  0.2918  0.2918
  0.3562  0.3562  0.3667  0.3667  0.3531  0.4265  0.4265  0.3934  0.3887

  free energy =  -0.143880115543E+04  energy without entropy=  -0.143875399259E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4772(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0696
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2514: real time    2.2517
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3154: real time    2.3492

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3857095E-04  (-0.5190908E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.5746367 magnetization 

  free energy =  -0.143880119400E+04  energy without entropy=  -0.143875413696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5644: real time    0.5646
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17233.77282-17126.89976-17228.18003  -188.92706  -268.91696  -188.56296
  Hartree  2484.02055  2644.83454  2509.47302  -158.79918  -270.90052  -155.81389
  E(xc)   -3991.29314 -3986.39722 -3988.28662     0.25587     1.00415     1.39912
  Local    2449.33881  2173.28182  2415.28734   354.84050   543.14783   336.82989
  n-local -2673.68816 -2673.68816 -2673.68816     0.00000     0.00000     0.00000
  augment  1410.52786  1410.52786  1410.52786     0.00000     0.00000     0.00000
  Kinetic 10495.82530 10491.00016 10491.31785    -3.64621     5.76842     3.49643
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.67307   -42.97224   -39.18021     3.72392    10.10292    -2.65142
  in kB     -24.63030   -30.52569   -27.83198     2.64532     7.17669    -1.88345
  external pressure =      -27.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -8.92 kB
  Total+kin.    -6.711     -13.847      -6.215       1.073       7.762      -0.351


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.80119400 eV

  energy  without entropy=    -1438.75413696  energy(sigma->0) =    -1438.78550832
 
 d Force = 0.2554751E+00[ 0.110E+00, 0.401E+00]  d Energy = 0.2552403E+00 0.235E-03
 d Force =-0.2481815E+00[-0.265E+01, 0.216E+01]  d Ewald  =-0.2488205E+00 0.639E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0859: real time    0.1034


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9968
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.801194  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.402507 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5445: real time    0.5959
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4643.02       4575.94

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.991
     LOOP+:  cpu time   15.5775: real time   15.8633


--------------------------------------- Iteration   4773(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0869
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7389: real time    3.7402
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8694: real time    3.9164

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1998238E+00  (-0.7001518E-02)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5675022 magnetization 

  free energy =  -0.143900097923E+04  energy without entropy=  -0.143894704792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4773(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0719
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6346: real time    3.6349
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7631: real time    3.8002

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9995423E-02  (-0.1078947E-01)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5616053 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7898
  2.1377  2.1377  1.8993  1.5466  1.4619  1.4619  1.1550  1.1550  1.1887  0.9899
  0.9899  0.8954  0.8954  0.6389  0.6389  0.5993  0.5993  0.6657  0.6657  0.5132
  0.5132  0.3645  0.3645  0.4030  0.4030  0.2909  0.3071  0.3071  0.4587  0.4587
  0.4424  0.3743  0.3743  0.3778  0.3778  0.3783

  free energy =  -0.143901097465E+04  energy without entropy=  -0.143895699687E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4773(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0720
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5656: real time    3.5659
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7048: real time    3.7331

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.3907368E-03  (-0.6286117E-03)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5653713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7884
  2.1150  2.1150  1.9388  1.6214  1.4725  1.4725  1.1667  1.1667  1.1514  1.1514
  0.9548  0.9548  0.7968  0.7968  0.7003  0.7003  0.6642  0.5609  0.5609  0.4981
  0.4981  0.3659  0.3659  0.5057  0.3750  0.3750  0.2742  0.3138  0.3138  0.4534
  0.4534  0.4403  0.3642  0.3642  0.3845  0.3845  0.3789

  free energy =  -0.143901136539E+04  energy without entropy=  -0.143895730490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4773(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0547: real time    0.0870
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3056: real time    2.3058
       DOS:  cpu time    0.0018: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    2.3873: real time    2.4223

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1579067E-04  (-0.6831319E-04)
 number of electron     895.9999970 magnetization 
 augmentation part      199.5653713 magnetization 

  free energy =  -0.143901138118E+04  energy without entropy=  -0.143895721389E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5670: real time    0.5673
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17259.33274-17132.86456-17194.75937  -198.59873  -271.28959  -185.98300
  Hartree  2466.31570  2640.21791  2533.98636  -165.95882  -271.03546  -154.58321
  E(xc)   -3991.11861 -3986.28480 -3988.05235     0.15687     1.12005     1.30889
  Local    2491.83083  2183.69300  2357.17649   371.77326   545.31139   333.34290
  n-local -2673.47681 -2673.47681 -2673.47681     0.00000     0.00000     0.00000
  augment  1410.46832  1410.46832  1410.46832     0.00000     0.00000     0.00000
  Kinetic 10495.88572 10490.29142 10490.24224    -3.54241     5.35031     3.58866
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.05907   -43.58700   -40.04660     3.83018     9.45670    -2.32576
  in kB     -24.90449   -30.96239   -28.44743     2.72080     6.71765    -1.65212
  external pressure =      -28.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -9.38 kB
  Total+kin.    -7.046     -14.378      -6.705       1.087       7.357      -0.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.01138118 eV

  energy  without entropy=    -1438.95721389  energy(sigma->0) =    -1438.99332542
 
 d Force = 0.2107371E+00[ 0.632E-01, 0.358E+00]  d Energy = 0.2101872E+00 0.550E-03
 d Force =-0.1894983E+01[-0.432E+01, 0.534E+00]  d Ewald  =-0.1895568E+01 0.585E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1159


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9973
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0356

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.011381  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.612694 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5424: real time    0.6677
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36863.30 KBytes
  max/ min on nodes  :       4642.31       4572.70

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6981: real time   16.1038


--------------------------------------- Iteration   4774(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.1171
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7826: real time    3.7839
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9118: real time    3.9908

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1496993E+00  (-0.6302852E-02)
 number of electron     896.0000056 magnetization 
 augmentation part      199.5607307 magnetization 

  free energy =  -0.143916106467E+04  energy without entropy=  -0.143910131709E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4774(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0710
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6531: real time    3.6534
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7848: real time    3.8195

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9724397E-02  (-0.1048079E-01)
 number of electron     896.0000056 magnetization 
 augmentation part      199.5561850 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7905
  2.1795  2.1795  1.9366  1.6012  1.4683  1.4683  1.2007  1.2007  1.2017  1.0232
  1.0232  1.0423  1.0423  0.8092  0.8092  0.6092  0.6092  0.6837  0.6837  0.5211
  0.5211  0.6081  0.4193  0.4193  0.2530  0.4940  0.4940  0.3708  0.3708  0.3072
  0.3072  0.3612  0.3612  0.3391  0.3618  0.3618  0.4076  0.4023  0.3764

  free energy =  -0.143917078907E+04  energy without entropy=  -0.143911133204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4774(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0676
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3544: real time    3.3547
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4942: real time    3.5171

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4331493E-03  (-0.5764631E-03)
 number of electron     896.0000056 magnetization 
 augmentation part      199.5574787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0848  2.0848  1.8538  1.8538  1.3126  1.3126  1.0563  1.0563  1.0394  1.0394
  0.9417  0.9417  0.6935  0.6935  0.6069  0.6069  0.7213  0.7213  0.4962  0.4962
  0.4392  0.4392  0.3040  0.3040  0.4473  0.4473  0.4755  0.3095  0.3095  0.3311
  0.3590  0.3590  0.4077  0.3560  0.3815

  free energy =  -0.143917122221E+04  energy without entropy=  -0.143911163817E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4774(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0670
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.4667: real time    2.4670
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.5303: real time    2.5618

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.2807062E-04  (-0.7944603E-04)
 number of electron     896.0000056 magnetization 
 augmentation part      199.5574787 magnetization 

  free energy =  -0.143917125029E+04  energy without entropy=  -0.143911195206E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5668: real time    0.5670
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17285.07538-17137.42316-17160.85770  -208.05807  -273.73401  -182.87351
  Hartree  2449.45865  2636.77402  2558.41948  -172.76114  -271.54633  -153.12448
  E(xc)   -3990.94812 -3986.20465 -3987.84923     0.07759     1.22265     1.21607
  Local    2533.72489  2191.70651  2298.82469   388.08748   547.96710   329.29354
  n-local -2673.26761 -2673.26761 -2673.26761     0.00000     0.00000     0.00000
  augment  1410.41947  1410.41947  1410.41947     0.00000     0.00000     0.00000
  Kinetic 10496.10034 10489.64996 10489.22274    -3.41700     4.87823     3.57486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.21925   -43.97694   -40.71964     3.92886     8.78762    -1.91353
  in kB     -25.01829   -31.23938   -28.92553     2.79090     6.24236    -1.35929
  external pressure =      -28.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -9.68 kB
  Total+kin.    -7.250     -14.695      -7.088       1.120       6.924      -0.136


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.17125029 eV

  energy  without entropy=    -1439.11195206  energy(sigma->0) =    -1439.15148421
 
 d Force = 0.1603187E+00[ 0.122E-01, 0.308E+00]  d Energy = 0.1598691E+00 0.450E-03
 d Force =-0.3599681E+01[-0.605E+01,-0.115E+01]  d Ewald  =-0.3600173E+01 0.492E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1088


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.171250  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.772563 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5475: real time    0.6229
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4640.48       4573.55

    ORTHCH:  cpu time    0.2643: real time    0.2643
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.7305: real time   16.0872


--------------------------------------- Iteration   4775(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0685
    SETDIJ:  cpu time    0.0265: real time    0.0266
     EDDAV:  cpu time    3.7737: real time    3.7741
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9086: real time    3.9337

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.9552283E-01  (-0.6802357E-02)
 number of electron     896.0000081 magnetization 
 augmentation part      199.5557271 magnetization 

  free energy =  -0.143926674504E+04  energy without entropy=  -0.143920533852E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4775(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0570: real time    0.1050
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6207: real time    3.6210
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7705: real time    3.8193

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9655836E-02  (-0.1033335E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.5524123 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7815
  2.1081  2.1081  1.9156  1.6470  1.5184  1.3466  1.1005  1.1005  1.0130  1.0130
  0.9799  0.9799  0.7707  0.7707  0.6929  0.6929  0.6236  0.6236  0.6912  0.5282
  0.5282  0.4639  0.4639  0.3161  0.3161  0.4556  0.4556  0.4840  0.4491  0.3036
  0.3036  0.3599  0.3599  0.3434  0.3434  0.3536  0.3914

  free energy =  -0.143927640088E+04  energy without entropy=  -0.143921470726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4775(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0768
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4389: real time    3.4392
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5810: real time    3.6108

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3963308E-03  (-0.5965274E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.5520303 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.0734  2.0734  2.0422  1.6644  1.5179  1.3795  1.1795  1.1795  0.9879  0.9879
  1.0055  0.9445  0.9445  0.8714  0.6892  0.6892  0.7345  0.5894  0.5894  0.5154
  0.5154  0.4569  0.4569  0.3198  0.3198  0.4957  0.4772  0.4431  0.4431  0.3004
  0.3004  0.3416  0.3416  0.3505  0.3505  0.3614  0.4073  0.3921

  free energy =  -0.143927679721E+04  energy without entropy=  -0.143921511369E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4775(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0686
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2593: real time    2.2595
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3224: real time    2.3551

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2543383E-04  (-0.7003594E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.5520303 magnetization 

  free energy =  -0.143927682264E+04  energy without entropy=  -0.143921504176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17310.80809-17140.45510-17126.75822  -217.21690  -276.18430  -179.19342
  Hartree  2432.37800  2634.77511  2583.58955  -179.14377  -272.05315  -151.55295
  E(xc)   -3990.77820 -3986.15748 -3987.66785     0.01043     1.31955     1.12130
  Local    2575.99049  2196.98017  2239.71790   403.64863   550.70262   324.69084
  n-local -2673.09573 -2673.09573 -2673.09573     0.00000     0.00000     0.00000
  augment  1410.38818  1410.38818  1410.38818     0.00000     0.00000     0.00000
  Kinetic 10496.48051 10489.12057 10488.25598    -3.26104     4.32401     3.48905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.07631   -44.07574   -41.20166     4.03736     8.10872    -1.44518
  in kB     -24.91675   -31.30957   -29.26793     2.86797     5.76010    -1.02659
  external pressure =      -28.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -9.79 kB
  Total+kin.    -7.264     -14.749      -7.368       1.188       6.470       0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.27682264 eV

  energy  without entropy=    -1439.21504176  energy(sigma->0) =    -1439.25622902
 
 d Force = 0.1063199E+00[-0.421E-01, 0.255E+00]  d Energy = 0.1055724E+00 0.748E-03
 d Force =-0.5334441E+01[-0.780E+01,-0.287E+01]  d Ewald  =-0.5334823E+01 0.382E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1065


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.276823  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.878135 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5341: real time    0.6011
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4642.45       4574.39

    ORTHCH:  cpu time    0.2536: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5439: real time   15.8201


--------------------------------------- Iteration   4776(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0868
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7853: real time    3.7856
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9157: real time    3.9628

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3910451E-01  (-0.6841239E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5525716 magnetization 

  free energy =  -0.143931590172E+04  energy without entropy=  -0.143925520481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4776(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0746
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6370: real time    3.6373
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.8069

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9946866E-02  (-0.1062472E-01)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5464671 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7791
  2.0824  2.0824  1.9375  1.9307  1.4385  1.2380  1.2380  1.1680  0.9317  0.9317
  0.9399  0.8054  0.6980  0.6980  0.5246  0.5246  0.6044  0.6044  0.5066  0.5066
  0.5579  0.5316  0.5316  0.3821  0.3821  0.3440  0.3440  0.2690  0.2709  0.4256
  0.4256  0.3181  0.3685  0.3685  0.3584

  free energy =  -0.143932584859E+04  energy without entropy=  -0.143926516088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4776(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.1203
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4561: real time    3.4565
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5873: real time    3.6709

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4399552E-03  (-0.5703732E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5467276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0761  2.0761  2.0927  1.8752  1.3541  1.2682  1.2682  1.1388  1.0049  1.0049
  0.9016  0.8281  0.8281  0.6452  0.6452  0.7552  0.5237  0.5237  0.5334  0.5334
  0.5580  0.4596  0.4596  0.4837  0.4837  0.3193  0.3193  0.3607  0.3607  0.2841
  0.2941  0.3194  0.3646  0.3646  0.3762  0.3762

  free energy =  -0.143932628854E+04  energy without entropy=  -0.143926585774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4776(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0775
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2632: real time    2.2634
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3346: real time    2.3688

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4059715E-04  (-0.6187303E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.5467276 magnetization 

  free energy =  -0.143932632914E+04  energy without entropy=  -0.143926576268E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0371: real time    0.0370
    FORNL :  cpu time    0.5663: real time    0.5665
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0406: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.31724-17141.87633-17092.75553  -225.97847  -278.57246  -174.91037
  Hartree  2415.81581  2633.43213  2608.45717  -185.38069  -272.80399  -149.53059
  E(xc)   -3990.63064 -3986.16222 -3987.53116    -0.03538     1.40369     1.03209
  Local    2617.43695  2200.03288  2181.01051   418.62875   553.70057   319.16836
  n-local -2672.90866 -2672.90866 -2672.90866     0.00000     0.00000     0.00000
  augment  1410.30932  1410.30932  1410.30932     0.00000     0.00000     0.00000
  Kinetic 10496.98702 10488.67870 10487.43739    -3.11826     3.72038     3.31620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.93891   -44.12565   -41.61244     4.11594     7.44819    -0.92431
  in kB     -24.81914   -31.34502   -29.55974     2.92379     5.29088    -0.65659
  external pressure =      -28.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -9.88 kB
  Total+kin.    -7.306     -14.713      -7.633       1.263       6.017       0.164


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.32632914 eV

  energy  without entropy=    -1439.26576268  energy(sigma->0) =    -1439.30614032
 
 d Force = 0.5006097E-01[-0.984E-01, 0.199E+00]  d Energy = 0.4950650E-01 0.554E-03
 d Force =-0.7072357E+01[-0.954E+01,-0.460E+01]  d Ewald  =-0.7072611E+01 0.254E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1038


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.326329  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.927642 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5480: real time    0.6211
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36877.08 KBytes
  max/ min on nodes  :       4646.11       4574.95

    ORTHCH:  cpu time    0.2604: real time    0.2605
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5902: real time   15.9771


--------------------------------------- Iteration   4777(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0672
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7853: real time    3.7856
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9163: real time    3.9434

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1801807E-01  (-0.7318963E-02)
 number of electron     895.9999992 magnetization 
 augmentation part      199.5456088 magnetization 

  free energy =  -0.143930827047E+04  energy without entropy=  -0.143925202343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4777(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1018
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6192: real time    3.6200
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7507: real time    3.8162

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1006172E-01  (-0.1065134E-01)
 number of electron     895.9999992 magnetization 
 augmentation part      199.5415224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7802
  2.1245  2.0503  2.0503  1.8950  1.3002  1.3002  1.3347  1.2012  1.0590  1.0590
  0.8567  0.8567  0.9106  0.7557  0.7557  0.7604  0.5901  0.5901  0.6767  0.5091
  0.5091  0.2943  0.2943  0.5421  0.4626  0.4626  0.2756  0.3961  0.3961  0.3699
  0.3699  0.2950  0.4348  0.4348  0.3889  0.3889  0.3640  0.3310

  free energy =  -0.143931833219E+04  energy without entropy=  -0.143926207099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4777(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0755
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4730: real time    3.4734
       DOS:  cpu time    0.0021: real time    0.0051
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6149: real time    3.6457

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4753138E-03  (-0.5713249E-03)
 number of electron     895.9999992 magnetization 
 augmentation part      199.5422173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7775
  2.0646  2.0646  2.1099  1.8809  1.3136  1.3136  1.3376  1.1270  1.1270  1.1989
  0.9249  0.8219  0.8219  0.8223  0.8223  0.7318  0.5799  0.5799  0.5193  0.5193
  0.2862  0.2862  0.6411  0.5121  0.5121  0.5299  0.4176  0.4176  0.4445  0.4445
  0.3682  0.3682  0.2993  0.2993  0.3087  0.3583  0.3583  0.4038  0.3867

  free energy =  -0.143931880750E+04  energy without entropy=  -0.143926247450E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4777(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0820
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2741: real time    2.2744
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3389: real time    2.3835

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4478817E-04  (-0.5916174E-04)
 number of electron     895.9999992 magnetization 
 augmentation part      199.5422173 magnetization 

  free energy =  -0.143931885229E+04  energy without entropy=  -0.143926261094E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5539: real time    0.5542
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0404
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.37123-17141.64153-17059.15418  -234.24061  -280.83284  -170.00034
  Hartree  2400.01621  2633.65140  2633.25993  -191.20207  -273.67043  -147.11271
  E(xc)   -3990.49743 -3986.21011 -3987.43137    -0.06166     1.47517     0.94784
  Local    2657.80788  2200.07959  2122.91345   432.67421   556.77623   312.69885
  n-local -2672.74174 -2672.74174 -2672.74174     0.00000     0.00000     0.00000
  augment  1410.21035  1410.21035  1410.21035     0.00000     0.00000     0.00000
  Kinetic 10497.59460 10488.30083 10486.80104    -2.98314     3.08509     3.07164
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.61284   -43.98269   -41.77400     4.18672     6.83322    -0.39472
  in kB     -24.58752   -31.24346   -29.67451     2.97407     4.85403    -0.28039
  external pressure =      -28.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -9.82 kB
  Total+kin.    -7.233     -14.484      -7.756       1.361       5.582       0.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.31885229 eV

  energy  without entropy=    -1439.26261094  energy(sigma->0) =    -1439.30010518
 
 d Force =-0.6814530E-02[-0.155E+00, 0.141E+00]  d Energy =-0.7476847E-02 0.662E-03
 d Force =-0.8782055E+01[-0.113E+02,-0.631E+01]  d Ewald  =-0.8782188E+01 0.133E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1106


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.318852  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.920165 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5490: real time    0.6867
    FEWALD:  cpu time    0.0090: real time    0.0102

 real space projection operators:
  total allocation   :      36881.58 KBytes
  max/ min on nodes  :       4648.36       4575.94

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5930: real time   15.9786


--------------------------------------- Iteration   4778(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0800
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7996: real time    3.7999
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9300: real time    3.9700

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7386380E-01  (-0.6289233E-02)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5421115 magnetization 

  free energy =  -0.143924494370E+04  energy without entropy=  -0.143919457992E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4778(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0725
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6305: real time    3.6309
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7600: real time    3.7971

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9892348E-02  (-0.1044888E-01)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5415170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7827
  2.1993  1.9959  1.9959  1.7256  1.3807  1.3807  1.1638  1.1638  1.1141  1.1141
  0.9428  0.9428  0.8270  0.7056  0.7056  0.5762  0.5762  0.5555  0.5555  0.5837
  0.5238  0.5238  0.2223  0.2223  0.4193  0.4193  0.4302  0.4302  0.4086  0.3809
  0.3809  0.3561  0.3224  0.3224  0.2928  0.3165

  free energy =  -0.143925483605E+04  energy without entropy=  -0.143920481882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4778(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0699
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4246: real time    3.4249
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5548: real time    3.5889

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4330044E-03  (-0.5632621E-03)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5405785 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.2070  1.9990  1.9990  1.7223  1.3725  1.3725  1.1503  1.1503  1.1121  1.1121
  0.9405  0.9405  0.8670  0.7106  0.7106  0.5820  0.5820  0.6604  0.5175  0.5175
  0.5716  0.5716  0.2222  0.2222  0.4923  0.4206  0.4206  0.4454  0.4454  0.2744
  0.3097  0.3097  0.3775  0.3775  0.3369  0.3573  0.4204

  free energy =  -0.143925526906E+04  energy without entropy=  -0.143920479302E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4778(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0668
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2629: real time    2.2631
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3273: real time    2.3583

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4546541E-04  (-0.6328017E-04)
 number of electron     895.9999925 magnetization 
 augmentation part      199.5405785 magnetization 

  free energy =  -0.143925531452E+04  energy without entropy=  -0.143920494310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5664: real time    0.5667
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17385.72410-17139.74382-17026.26297  -241.89530  -282.90467  -164.44657
  Hartree  2384.87680  2635.00524  2657.53096  -196.37236  -274.63210  -144.28739
  E(xc)   -3990.36856 -3986.29005 -3987.35785    -0.06955     1.53009     0.87406
  Local    2696.89200  2197.49941  2066.15765   445.43788   559.84094   305.24793
  n-local -2672.65256 -2672.65256 -2672.65256     0.00000     0.00000     0.00000
  augment  1410.12395  1410.12395  1410.12395     0.00000     0.00000     0.00000
  Kinetic 10498.32433 10488.00289 10486.44053    -2.85570     2.44805     2.76658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.15961   -43.68641   -41.65176     4.24497     6.28231     0.15460
  in kB     -24.26556   -31.03300   -29.58767     3.01545     4.46269     0.10982
  external pressure =      -28.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.63 kB
  Total+kin.    -7.086     -14.092      -7.716       1.478       5.181       0.471


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.25531452 eV

  energy  without entropy=    -1439.20494310  energy(sigma->0) =    -1439.23852405
 
 d Force =-0.6295639E-01[-0.210E+00, 0.845E-01]  d Energy =-0.6353777E-01 0.581E-03
 d Force =-0.1043537E+02[-0.129E+02,-0.797E+01]  d Ewald  =-0.1043539E+02 0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.255315  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.856627 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5329: real time    0.6006
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4648.64       4573.27

    ORTHCH:  cpu time    0.2533: real time    0.2533
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5257: real time   15.8073


--------------------------------------- Iteration   4779(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0977
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.7799: real time    3.7803
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9077: real time    3.9684

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1274796E+00  (-0.5852757E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.5437937 magnetization 

  free energy =  -0.143912778947E+04  energy without entropy=  -0.143908293453E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4779(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0865
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6441: real time    3.6444
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7900: real time    3.8269

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9589148E-02  (-0.1016531E-01)
 number of electron     895.9999851 magnetization 
 augmentation part      199.5406885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7774
  2.2338  2.0099  2.0099  1.6423  1.4517  1.4517  1.1539  1.1539  1.1142  1.1142
  0.9765  0.9765  0.9294  0.7750  0.7750  0.7512  0.6937  0.6937  0.5460  0.5460
  0.1593  0.5618  0.5618  0.2233  0.4940  0.4940  0.3864  0.3864  0.4485  0.4485
  0.4489  0.3404  0.3404  0.3196  0.3196  0.3040  0.3242  0.3803  0.3803

  free energy =  -0.143913737862E+04  energy without entropy=  -0.143909234556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4779(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0874
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3769: real time    3.3772
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5079: real time    3.5590

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4333701E-03  (-0.5453107E-03)
 number of electron     895.9999851 magnetization 
 augmentation part      199.5412033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.2517  2.0087  1.7021  1.7021  1.6509  1.1950  1.1950  1.0527  1.0527  1.0316
  1.0316  0.7856  0.7856  0.8369  0.6645  0.6645  0.6015  0.6015  0.1426  0.4794
  0.4794  0.4220  0.4220  0.2654  0.4974  0.2984  0.3104  0.3688  0.3688  0.3484
  0.3484  0.4430  0.4430  0.4020  0.4020

  free energy =  -0.143913781199E+04  energy without entropy=  -0.143909290625E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4779(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0758
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2884: real time    2.2886
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3527: real time    2.3941

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4833742E-04  (-0.6782033E-04)
 number of electron     895.9999851 magnetization 
 augmentation part      199.5412033 magnetization 

  free energy =  -0.143913786033E+04  energy without entropy=  -0.143909295845E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5698: real time    0.5701
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0399: real time    0.0400
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17409.12295-17136.21588-16994.39171  -248.82656  -284.73646  -158.23948
  Hartree  2370.86216  2637.75450  2681.11306  -200.95069  -275.78945  -140.97995
  E(xc)   -3990.24903 -3986.40277 -3987.30896    -0.06211     1.56611     0.81257
  Local    2734.02665  2192.10537  2011.26814   456.86457   562.90705   296.69202
  n-local -2672.65859 -2672.65859 -2672.65859     0.00000     0.00000     0.00000
  augment  1410.04132  1410.04132  1410.04132     0.00000     0.00000     0.00000
  Kinetic 10499.14687 10487.75439 10486.33555    -2.72676     1.84392     2.43064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.58504   -43.25313   -41.23267     4.29845     5.79118     0.71581
  in kB     -23.85741   -30.72522   -29.28997     3.05344     4.11381     0.50848
  external pressure =      -27.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -9.31 kB
  Total+kin.    -6.865     -13.552      -7.503       1.620       4.811       0.631


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.13786033 eV

  energy  without entropy=    -1439.09295845  energy(sigma->0) =    -1439.12289304
 
 d Force =-0.1171173E+00[-0.264E+00, 0.293E-01]  d Energy =-0.1174542E+00 0.337E-03
 d Force =-0.1200108E+02[-0.145E+02,-0.954E+01]  d Ewald  =-0.1200093E+02-0.147E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1043


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.137860  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.739173 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5409: real time    0.6887
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.72 KBytes
  max/ min on nodes  :       4646.67       4575.94

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5363: real time   15.9414


--------------------------------------- Iteration   4780(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7116: real time    3.7120
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8409: real time    3.8739

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1756020E+00  (-0.4613537E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5458255 magnetization 

  free energy =  -0.143896221001E+04  energy without entropy=  -0.143892045865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4780(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0836
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6420: real time    3.6426
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7726: real time    3.8207

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7779053E-02  (-0.8367653E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5395563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7833
  2.2480  2.0454  1.7376  1.7376  1.7518  1.3418  1.1229  1.1229  1.0181  1.0181
  1.0699  0.8110  0.8110  0.8686  0.7399  0.7399  0.5947  0.5947  0.5754  0.5754
  0.2232  0.2232  0.4341  0.4341  0.4952  0.4952  0.4776  0.4776  0.3771  0.3771
  0.3011  0.3254  0.3254  0.3321  0.3877  0.3877  0.3815

  free energy =  -0.143896998907E+04  energy without entropy=  -0.143892829204E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4780(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0676
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4430: real time    3.4434
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5810: real time    3.6052

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3627072E-03  (-0.4652819E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5420436 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7846
  2.2445  2.0686  1.7450  1.7450  1.7024  1.4495  1.1633  1.1633  1.0258  1.0258
  1.0499  0.8346  0.8346  0.8052  0.8052  0.8207  0.6634  0.6634  0.5946  0.5946
  0.1891  0.4300  0.4300  0.4905  0.4848  0.4848  0.4427  0.4427  0.2634  0.3333
  0.3333  0.3628  0.3628  0.2949  0.3946  0.3946  0.3554  0.3264

  free energy =  -0.143897035177E+04  energy without entropy=  -0.143892863922E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4780(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1400: real time    2.1402
       DOS:  cpu time    0.0021: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    2.2043: real time    2.2386

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1573274E-04  (-0.5087172E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.5420436 magnetization 

  free energy =  -0.143897036751E+04  energy without entropy=  -0.143892874020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5558: real time    0.5561
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17431.31012-17131.12576-16963.84531  -254.91436  -286.29015  -151.37860
  Hartree  2357.83167  2641.35266  2704.08370  -204.93973  -277.03251  -137.21039
  E(xc)   -3990.15187 -3986.55477 -3987.29644    -0.03842     1.58205     0.76119
  Local    2769.01033  2184.43495  1958.35638   466.84091   565.81503   287.00141
  n-local -2672.69966 -2672.69966 -2672.69966     0.00000     0.00000     0.00000
  augment  1409.93118  1409.93118  1409.93118     0.00000     0.00000     0.00000
  Kinetic 10500.03715 10487.52612 10486.48190    -2.60741     1.30621     2.10712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.98281   -42.76675   -40.61973     4.34100     5.38062     1.28072
  in kB     -23.42961   -30.37971   -28.85456     3.08366     3.82217     0.90977
  external pressure =      -27.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.92 kB
  Total+kin.    -6.632     -12.925      -7.191       1.781       4.487       0.793


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.97036751 eV

  energy  without entropy=    -1438.92874020  energy(sigma->0) =    -1438.95649174
 
 d Force =-0.1673029E+00[-0.312E+00,-0.225E-01]  d Energy =-0.1674928E+00 0.190E-03
 d Force =-0.1344946E+02[-0.159E+02,-0.110E+02]  d Ewald  =-0.1344922E+02-0.245E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1267


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0044

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.970368  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.571680 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5450: real time    0.6322
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4644.70       4577.20

    ORTHCH:  cpu time    0.2607: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.3630: real time   15.7897


--------------------------------------- Iteration   4781(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0747
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8109: real time    3.8112
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9393: real time    3.9742

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2205942E+00  (-0.5126894E-02)
 number of electron     895.9999706 magnetization 
 augmentation part      199.5453683 magnetization 

  free energy =  -0.143874975755E+04  energy without entropy=  -0.143870826857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4781(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0775
    SETDIJ:  cpu time    0.0243: real time    0.0246
     EDDAV:  cpu time    3.6417: real time    3.6420
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7835: real time    3.8135

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8400569E-02  (-0.9044128E-02)
 number of electron     895.9999706 magnetization 
 augmentation part      199.5413944 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.2034  2.1039  1.7496  1.7496  1.4995  1.4995  1.2376  1.2376  0.9362  0.9362
  0.8132  0.8132  0.8928  0.8032  0.8032  0.6332  0.6332  0.5880  0.5880  0.2485
  0.2485  0.5509  0.3527  0.3527  0.4228  0.4228  0.4292  0.4292  0.3219  0.3219
  0.3286  0.3746  0.4118  0.5035  0.4752

  free energy =  -0.143875815812E+04  energy without entropy=  -0.143871680828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4781(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0842
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4057: real time    3.4060
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5437: real time    3.5837

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3264945E-03  (-0.5141760E-03)
 number of electron     895.9999706 magnetization 
 augmentation part      199.5429641 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.1724  2.1496  1.7517  1.7517  1.5610  1.3832  1.2150  1.2150  1.2070  0.9260
  0.9260  0.8165  0.8165  0.7663  0.7663  0.6083  0.6083  0.6604  0.6604  0.2568
  0.2568  0.3500  0.3500  0.4143  0.4143  0.4356  0.4356  0.5470  0.5046  0.5046
  0.3188  0.3188  0.3446  0.3697  0.3697  0.4259

  free energy =  -0.143875848462E+04  energy without entropy=  -0.143871695156E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4781(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0863
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2895: real time    2.2897
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3523: real time    2.4035

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2321553E-04  (-0.6168491E-04)
 number of electron     895.9999706 magnetization 
 augmentation part      199.5429641 magnetization 

  free energy =  -0.143875850783E+04  energy without entropy=  -0.143871707166E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17452.03189-17124.57960-16934.91846  -260.03508  -287.54391  -143.87041
  Hartree  2345.83667  2646.23740  2725.92286  -208.34559  -278.34728  -132.83840
  E(xc)   -3990.08484 -3986.75243 -3987.32402    -0.00319     1.57352     0.72424
  Local    2801.52323  2174.07728  1908.22175   475.27083   568.52080   276.03251
  n-local -2672.78366 -2672.78366 -2672.78366     0.00000     0.00000     0.00000
  augment  1409.77655  1409.77655  1409.77655     0.00000     0.00000     0.00000
  Kinetic 10500.97754 10487.34903 10486.84082    -2.46529     0.86100     1.80548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -32.41788   -42.30693   -39.89565     4.42168     5.06413     1.85342
  in kB     -23.02831   -30.05307   -28.34020     3.14097     3.59735     1.31659
  external pressure =      -27.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -8.51 kB
  Total+kin.    -6.428     -12.273      -6.838       1.991       4.222       0.966


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.75850783 eV

  energy  without entropy=    -1438.71707166  energy(sigma->0) =    -1438.74469578
 
 d Force =-0.2115441E+00[-0.354E+00,-0.690E-01]  d Energy =-0.2118597E+00 0.316E-03
 d Force =-0.1475127E+02[-0.172E+02,-0.123E+02]  d Ewald  =-0.1475093E+02-0.341E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.758508  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.359820 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5428: real time    0.6074
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4642.03       4577.62

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.5935: real time   15.9017


--------------------------------------- Iteration   4782(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.1006
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.7388: real time    3.7391
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8682: real time    3.9283

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2579290E+00  (-0.5989815E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5457308 magnetization 

  free energy =  -0.143850055565E+04  energy without entropy=  -0.143845588581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4782(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0787
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6314: real time    3.6317
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7624: real time    3.8050

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8834564E-02  (-0.9520386E-02)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5458248 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.2086  2.1216  1.7614  1.7614  1.5444  1.5444  1.2516  1.2516  1.2900  0.9622
  0.9622  0.8179  0.8179  0.8256  0.8256  0.7424  0.7424  0.6407  0.6407  0.2571
  0.2571  0.5230  0.5230  0.4111  0.4111  0.4462  0.4462  0.4978  0.4978  0.3437
  0.3437  0.3121  0.3121  0.4470  0.4197  0.3511  0.3511  0.3747

  free energy =  -0.143850939022E+04  energy without entropy=  -0.143846494223E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4782(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0687
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4607: real time    3.4636
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5927: real time    3.6282

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3234849E-03  (-0.5499150E-03)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5449918 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7964
  2.2095  2.1417  1.8011  1.8011  1.5372  1.5372  1.2574  1.2574  1.2667  0.9373
  0.9373  0.9406  0.9406  0.8281  0.8281  0.7472  0.7472  0.6444  0.6444  0.5120
  0.5120  0.2428  0.2428  0.4558  0.4558  0.5245  0.5245  0.4190  0.4190  0.4643
  0.4643  0.3492  0.3492  0.3131  0.3131  0.3499  0.3499  0.3814  0.4113

  free energy =  -0.143850971370E+04  energy without entropy=  -0.143846506056E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4782(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0717
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2628: real time    2.2631
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3337: real time    2.3623

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3447827E-04  (-0.5901872E-04)
 number of electron     895.9999712 magnetization 
 augmentation part      199.5449918 magnetization 

  free energy =  -0.143850974818E+04  energy without entropy=  -0.143846518404E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5702: real time    0.5705
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17471.04808-17116.71417-16907.89121  -264.06762  -288.49157  -135.72971
  Hartree  2334.96608  2652.16906  2746.69198  -210.92230  -279.88728  -127.97549
  E(xc)   -3990.03280 -3986.97402 -3987.37571     0.03791     1.54867     0.69514
  Local    2831.30906  2161.47768  1861.16124   481.76649   571.15696   263.83833
  n-local -2672.90014 -2672.90014 -2672.90014     0.00000     0.00000     0.00000
  augment  1409.61747  1409.61747  1409.61747     0.00000     0.00000     0.00000
  Kinetic 10501.93056 10487.23075 10487.39791    -2.30548     0.50083     1.58238
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.78933   -41.72484   -38.92993     4.50900     4.82762     2.41065
  in kB     -22.58181   -29.63958   -27.65419     3.20300     3.42934     1.71242
  external pressure =      -26.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -8.01 kB
  Total+kin.    -6.177     -11.496      -6.349       2.226       4.007       1.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.50974818 eV

  energy  without entropy=    -1438.46518404  energy(sigma->0) =    -1438.49489347
 
 d Force =-0.2484157E+00[-0.389E+00,-0.108E+00]  d Energy =-0.2487597E+00 0.344E-03
 d Force =-0.1587709E+02[-0.183E+02,-0.135E+02]  d Ewald  =-0.1587666E+02-0.431E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1048


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.509748  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.111061 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5452: real time    0.5989
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4641.19       4576.50

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.5781: real time   15.8978


--------------------------------------- Iteration   4783(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0698
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7933: real time    3.7936
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9246: real time    3.9540

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2869394E+00  (-0.6382529E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5502722 magnetization 

  free energy =  -0.143822277433E+04  energy without entropy=  -0.143817223837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4783(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0714: real time    0.1054
    SETDIJ:  cpu time    0.0255: real time    0.0266
     EDDAV:  cpu time    3.6331: real time    3.6339
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0603
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8353

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8986233E-02  (-0.9586431E-02)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5503413 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2028  2.2028  1.6982  1.6486  1.6486  1.2493  1.2493  1.2712  0.9798  0.9798
  0.9482  0.7873  0.7873  0.7963  0.7963  0.6655  0.6655  0.7099  0.5045  0.5045
  0.3727  0.3727  0.2406  0.2406  0.4957  0.4810  0.4810  0.3161  0.3161  0.3838
  0.3838  0.3313  0.4206  0.4082  0.3717  0.3717

  free energy =  -0.143823176057E+04  energy without entropy=  -0.143818118366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4783(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0792
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4078: real time    3.4086
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5380: real time    3.5821

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3493887E-03  (-0.5285145E-03)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5477398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7854
  2.2131  2.2131  1.9558  1.5496  1.5496  1.3708  1.2739  1.2739  0.9943  0.9943
  0.9447  0.7921  0.7921  0.7740  0.7740  0.7089  0.7089  0.5063  0.5063  0.5853
  0.5388  0.5388  0.2296  0.2296  0.3824  0.3824  0.4829  0.4829  0.3586  0.3586
  0.3336  0.3336  0.3681  0.3681  0.4236  0.4013  0.3638

  free energy =  -0.143823210995E+04  energy without entropy=  -0.143818154371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4783(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0838
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3055: real time    2.3058
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3827: real time    2.4176

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3919132E-04  (-0.5801053E-04)
 number of electron     895.9999826 magnetization 
 augmentation part      199.5477398 magnetization 

  free energy =  -0.143823214915E+04  energy without entropy=  -0.143818160213E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5584: real time    0.5586
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0419: real time    0.0435
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17488.13670-17107.69438-16883.02284  -266.89379  -289.14434  -126.98007
  Hartree  2325.35380  2658.76776  2766.16273  -212.75986  -281.37092  -122.52881
  E(xc)   -3989.99922 -3987.22335 -3987.45141     0.07977     1.50399     0.67450
  Local    2857.93993  2147.05623  1817.57106   486.30464   573.47070   250.35495
  n-local -2673.02437 -2673.02437 -2673.02437     0.00000     0.00000     0.00000
  augment  1409.44338  1409.44338  1409.44338     0.00000     0.00000     0.00000
  Kinetic 10502.90935 10487.22371 10488.10957    -2.09954     0.24393     1.43288
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.14530   -41.08248   -37.84335     4.63122     4.70336     2.95345
  in kB     -22.12432   -29.18328   -26.88233     3.28982     3.34107     2.09801
  external pressure =      -26.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -7.45 kB
  Total+kin.    -5.908     -10.641      -5.810       2.500       3.866       1.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.23214915 eV

  energy  without entropy=    -1438.18160213  energy(sigma->0) =    -1438.21530014
 
 d Force =-0.2770231E+00[-0.415E+00,-0.139E+00]  d Energy =-0.2775990E+00 0.576E-03
 d Force =-0.1679997E+02[-0.192E+02,-0.144E+02]  d Ewald  =-0.1679950E+02-0.469E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0873: real time    0.1467


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0042

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.232149  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.833462 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5443: real time    0.6238
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4639.08       4578.75

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.6197: real time   15.9837


--------------------------------------- Iteration   4784(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0860
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7891: real time    3.7895
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9200: real time    3.9656

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3056399E+00  (-0.5335274E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5514226 magnetization 

  free energy =  -0.143792647008E+04  energy without entropy=  -0.143786780456E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4784(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0782
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6254: real time    3.6257
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7558: real time    3.7976

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8019093E-02  (-0.8644668E-02)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5533921 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.2101  2.2101  1.9811  1.6027  1.6027  1.3619  1.3619  1.3593  1.0043  1.0043
  0.8508  0.8508  0.9287  0.8962  0.8962  0.7619  0.7619  0.5546  0.5546  0.6003
  0.6003  0.2241  0.2241  0.3748  0.3748  0.3094  0.3094  0.5044  0.3776  0.3776
  0.4696  0.4696  0.4326  0.4326  0.3319  0.3855  0.3855  0.3950  0.3950

  free energy =  -0.143793448917E+04  energy without entropy=  -0.143787613535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4784(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0846
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4150: real time    3.4153
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5462: real time    3.5951

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3311941E-03  (-0.4349212E-03)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5525025 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7926
  2.1374  2.0579  1.9554  1.9554  1.5382  1.5382  1.2254  1.2254  1.0558  0.8679
  0.8679  0.8377  0.8377  0.7310  0.7310  0.5561  0.5561  0.5323  0.5323  0.2017
  0.2300  0.3951  0.3951  0.5295  0.3544  0.3544  0.4720  0.4720  0.4471  0.3962
  0.3962  0.3982  0.3037  0.3147  0.3405

  free energy =  -0.143793482036E+04  energy without entropy=  -0.143787643639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4784(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0752
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1888: real time    2.1895
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2647: real time    2.2923

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3566747E-04  (-0.4858149E-04)
 number of electron     895.9999979 magnetization 
 augmentation part      199.5525025 magnetization 

  free energy =  -0.143793485603E+04  energy without entropy=  -0.143787650961E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5684: real time    0.5686
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17503.10187-17097.70829-16860.54779  -268.40558  -289.52979  -117.65520
  Hartree  2317.25811  2666.45198  2783.78976  -213.65325  -283.11315  -116.53549
  E(xc)   -3989.97664 -3987.49160 -3987.54478     0.11888     1.44387     0.65931
  Local    2881.03613  2130.60022  1778.31615   488.57113   575.78456   235.61898
  n-local -2673.16364 -2673.16364 -2673.16364     0.00000     0.00000     0.00000
  augment  1409.27129  1409.27129  1409.27129     0.00000     0.00000     0.00000
  Kinetic 10503.83568 10487.33355 10488.90554    -1.85579     0.06771     1.37719
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -30.47241   -40.33797   -36.60496     4.77539     4.65319     3.46479
  in kB     -21.64633   -28.65441   -26.00263     3.39224     3.30543     2.46124
  external pressure =      -25.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -6.83 kB
  Total+kin.    -5.606      -9.687      -5.195       2.801       3.773       1.482


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.93485603 eV

  energy  without entropy=    -1437.87650961  energy(sigma->0) =    -1437.91540722
 
 d Force =-0.2966185E+00[-0.432E+00,-0.162E+00]  d Energy =-0.2972931E+00 0.675E-03
 d Force =-0.1749647E+02[-0.198E+02,-0.152E+02]  d Ewald  =-0.1749599E+02-0.484E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1280


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.934856  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.536169 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5291: real time    0.6232
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36861.19 KBytes
  max/ min on nodes  :       4636.97       4578.33

    ORTHCH:  cpu time    0.2591: real time    0.2592
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4497: real time   15.7996


--------------------------------------- Iteration   4785(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0704
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7457: real time    3.7460
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8730: real time    3.9065

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3145665E+00  (-0.4127265E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.5579533 magnetization 

  free energy =  -0.143762025390E+04  energy without entropy=  -0.143755361390E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4785(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0656
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.6583: real time    3.6586
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8171

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6424649E-02  (-0.7111838E-02)
 number of electron     896.0000064 magnetization 
 augmentation part      199.5554297 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1466  2.0790  1.9454  1.9454  1.5604  1.5604  1.2600  1.2600  0.8587  0.8587
  0.8720  0.8720  0.8430  0.7865  0.7865  0.6787  0.6787  0.7261  0.5414  0.5414
  0.2161  0.2357  0.5464  0.3781  0.3781  0.4038  0.4038  0.3084  0.3084  0.4185
  0.4185  0.4649  0.4409  0.4086  0.4086  0.3400  0.3520

  free energy =  -0.143762667855E+04  energy without entropy=  -0.143756001395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4785(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0632
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3926: real time    3.3930
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5248: real time    3.5517

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2577004E-03  (-0.3653583E-03)
 number of electron     896.0000064 magnetization 
 augmentation part      199.5567904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.1522  2.0761  1.9437  1.9437  1.5626  1.5626  1.2641  1.2641  1.0809  0.9197
  0.9197  0.8533  0.8533  0.8375  0.8375  0.6965  0.6965  0.5450  0.5450  0.1809
  0.6316  0.5265  0.5265  0.4004  0.4004  0.2490  0.3690  0.3690  0.2973  0.2973
  0.4048  0.4048  0.4958  0.3399  0.3601  0.4402  0.4205  0.4205

  free energy =  -0.143762693625E+04  energy without entropy=  -0.143756028742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4785(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0635
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.0486: real time    2.0488
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1214: real time    2.1397

 eigenvalue-minimisations  :   816
 total energy-change (2. order) :-0.1149417E-04  (-0.3547851E-04)
 number of electron     896.0000064 magnetization 
 augmentation part      199.5567904 magnetization 

  free energy =  -0.143762694775E+04  energy without entropy=  -0.143756029830E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.1971: real time    0.1971
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17515.78002-17086.96107-16840.67205  -268.50715  -289.68905  -107.80048
  Hartree  2310.67167  2674.64651  2799.74565  -213.69800  -285.06514  -110.10152
  E(xc)   -3989.96334 -3987.77936 -3987.65603     0.14984     1.37097     0.64614
  Local    2900.40841  2112.83775  1743.36425   488.58154   578.14630   219.79488
  n-local -2673.28566 -2673.28566 -2673.28566     0.00000     0.00000     0.00000
  augment  1409.09340  1409.09340  1409.09340     0.00000     0.00000     0.00000
  Kinetic 10504.66247 10487.58987 10489.75151    -1.55520    -0.05738     1.40471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.82455   -39.49004   -35.29041     4.97104     4.70570     3.94373
  in kB     -21.18611   -28.05207   -25.06883     3.53122     3.34273     2.80146
  external pressure =      -24.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -6.17 kB
  Total+kin.    -5.307      -8.641      -4.554       3.142       3.751       1.647


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.62694775 eV

  energy  without entropy=    -1437.56029830  energy(sigma->0) =    -1437.60473126
 
 d Force =-0.3069112E+00[-0.440E+00,-0.174E+00]  d Energy =-0.3079083E+00 0.997E-03
 d Force =-0.1794492E+02[-0.202E+02,-0.157E+02]  d Ewald  =-0.1794447E+02-0.452E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.626948  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.228260 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5271: real time    0.5789
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36852.75 KBytes
  max/ min on nodes  :       4633.03       4577.77

    ORTHCH:  cpu time    0.2624: real time    0.2624
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.2635: real time   15.4855


--------------------------------------- Iteration   4786(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.1078
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7182: real time    3.7185
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8443: real time    3.9162

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3154065E+00  (-0.3993528E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.5618595 magnetization 

  free energy =  -0.143731152980E+04  energy without entropy=  -0.143723734633E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4786(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0802
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6631: real time    3.6635
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0591: real time    0.0603
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7934: real time    3.8404

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6077691E-02  (-0.6710621E-02)
 number of electron     896.0000066 magnetization 
 augmentation part      199.5634883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.1248  2.1248  1.5989  1.5989  1.5646  1.5646  1.1081  1.1081  1.1018  0.9578
  0.9578  0.8564  0.8564  0.6743  0.6743  0.5230  0.5230  0.5863  0.5863  0.2470
  0.2470  0.5291  0.5291  0.4041  0.4041  0.2630  0.5016  0.3853  0.3853  0.4239
  0.4239  0.4078  0.3205  0.3317  0.3664

  free energy =  -0.143731760749E+04  energy without entropy=  -0.143724335746E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4786(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0708
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3570: real time    3.3573
       DOS:  cpu time    0.0019: real time    0.0038
    CHARGE:  cpu time    0.0591: real time    0.0600
    MIXING:  cpu time    0.0073: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4951: real time    3.5263

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2860698E-03  (-0.3489153E-03)
 number of electron     896.0000066 magnetization 
 augmentation part      199.5632227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.1530  2.1530  1.5743  1.5743  1.5445  1.5445  1.1844  1.1844  1.1491  0.9847
  0.9847  0.8752  0.8752  0.5594  0.5594  0.6749  0.6749  0.5654  0.5654  0.2284
  0.2284  0.4607  0.4607  0.5400  0.5400  0.2726  0.4767  0.4033  0.4033  0.3797
  0.3797  0.4200  0.4200  0.3176  0.3360  0.3775

  free energy =  -0.143731789356E+04  energy without entropy=  -0.143724379813E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4786(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0745
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1126: real time    2.1128
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1807: real time    2.2142

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1280541E-04  (-0.4144277E-04)
 number of electron     896.0000066 magnetization 
 augmentation part      199.5632227 magnetization 

  free energy =  -0.143731790636E+04  energy without entropy=  -0.143724366270E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17526.04483-17075.67003-16823.57162  -267.12240  -289.67438   -97.47434
  Hartree  2305.46596  2683.62022  2814.12615  -213.08685  -287.15930  -103.35434
  E(xc)   -3989.94773 -3988.06839 -3987.76936     0.16762     1.28863     0.63376
  Local    2916.16001  2093.75278  1712.87115   486.47582   580.52420   203.07499
  n-local -2673.45313 -2673.45313 -2673.45313     0.00000     0.00000     0.00000
  augment  1408.95449  1408.95449  1408.95449     0.00000     0.00000     0.00000
  Kinetic 10505.39797 10487.98741 10490.59719    -1.20310    -0.14802     1.50062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.09873   -38.50811   -33.87660     5.23109     4.83114     4.38070
  in kB     -20.67052   -27.35455   -24.06452     3.71595     3.43184     3.11187
  external pressure =      -24.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -5.43 kB
  Total+kin.    -4.932      -7.487      -3.868       3.529       3.779       1.805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.31790636 eV

  energy  without entropy=    -1437.24366270  energy(sigma->0) =    -1437.29315848
 
 d Force =-0.3081863E+00[-0.439E+00,-0.178E+00]  d Energy =-0.3090414E+00 0.855E-03
 d Force =-0.1812753E+02[-0.204E+02,-0.159E+02]  d Ewald  =-0.1812710E+02-0.426E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.1011


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.317906  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.919219 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5322: real time    0.6280
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.28 KBytes
  max/ min on nodes  :       4631.20       4576.92

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.009
     LOOP+:  cpu time   15.2607: real time   15.6123


--------------------------------------- Iteration   4787(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.1237
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7559: real time    3.7562
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8826: real time    3.9699

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3082839E+00  (-0.3908014E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.5712222 magnetization 

  free energy =  -0.143700960963E+04  energy without entropy=  -0.143692909643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4787(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0991
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6452: real time    3.6455
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0612
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7751: real time    3.8420

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6416553E-02  (-0.7025618E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.5694485 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.1204  2.1204  1.5761  1.5761  1.5908  1.5908  1.2754  1.2754  1.2171  0.9831
  0.9831  0.8657  0.8657  0.7100  0.7100  0.5433  0.5433  0.6595  0.6595  0.1960
  0.1960  0.5874  0.5874  0.4951  0.4951  0.4182  0.4182  0.2985  0.3254  0.3254
  0.3717  0.3717  0.3665  0.3665  0.4276  0.4276  0.4354  0.4354

  free energy =  -0.143701602618E+04  energy without entropy=  -0.143693550027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4787(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0635
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3845: real time    3.3848
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5210: real time    3.5437

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2750704E-03  (-0.3660439E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.5701689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1604  2.1604  1.6076  1.6076  1.6631  1.5437  1.3045  1.3045  1.1077  0.9802
  0.9802  0.9381  0.9381  0.7494  0.7494  0.5286  0.5286  0.6691  0.6691  0.1989
  0.1989  0.5432  0.5432  0.5898  0.5898  0.4390  0.4390  0.2929  0.2929  0.3715
  0.3715  0.4122  0.4122  0.4587  0.4587  0.4108  0.3424  0.3670  0.3670

  free energy =  -0.143701630125E+04  energy without entropy=  -0.143693583263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4787(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0650
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1211: real time    2.1213
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1948: real time    2.2138

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2788439E-04  (-0.4030512E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.5701689 magnetization 

  free energy =  -0.143701632914E+04  energy without entropy=  -0.143693586343E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5547: real time    0.5639
    STRESS:  cpu time    0.2013: real time    0.2013
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17533.80988-17064.05680-16809.38724  -264.20064  -289.54589   -86.74956
  Hartree  2301.66220  2692.78581  2826.42308  -211.57318  -289.52266   -96.28102
  E(xc)   -3989.92748 -3988.36016 -3987.89062     0.17057     1.20270     0.62222
  Local    2928.06673  2074.03685  1687.35392   481.97174   583.13393   185.52359
  n-local -2673.57753 -2673.57753 -2673.57753     0.00000     0.00000     0.00000
  augment  1408.83456  1408.83456  1408.83456     0.00000     0.00000     0.00000
  Kinetic 10506.01131 10488.55202 10491.44104    -0.82097    -0.24471     1.64316
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.37157   -37.41673   -32.43427     5.54752     5.02338     4.75838
  in kB     -20.15398   -26.57928   -23.03995     3.94073     3.56840     3.38015
  external pressure =      -23.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -4.66 kB
  Total+kin.    -4.533      -6.253      -3.182       3.949       3.857       1.945


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.01632914 eV

  energy  without entropy=    -1436.93586343  energy(sigma->0) =    -1436.98950723
 
 d Force =-0.3008934E+00[-0.430E+00,-0.172E+00]  d Energy =-0.3015772E+00 0.684E-03
 d Force =-0.1803270E+02[-0.202E+02,-0.158E+02]  d Ewald  =-0.1803236E+02-0.335E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0804: real time    0.1018


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.016329  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.617642 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5309: real time    0.5870
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36846.98 KBytes
  max/ min on nodes  :       4629.80       4578.75

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.3225: real time   15.6623


--------------------------------------- Iteration   4788(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0927
    SETDIJ:  cpu time    0.0252: real time    0.0260
     EDDAV:  cpu time    3.6909: real time    3.6913
       DOS:  cpu time    0.0022: real time    0.0038
    CHARGE:  cpu time    0.0595: real time    0.0595
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8179: real time    3.8765

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2938877E+00  (-0.4920979E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5782772 magnetization 

  free energy =  -0.143672241356E+04  energy without entropy=  -0.143663725180E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4788(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0856
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.5971: real time    3.5975
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7358: real time    3.7815

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8030609E-02  (-0.8649680E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5788720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7715
  2.2044  2.2044  1.7327  1.7327  1.4683  1.4683  1.2266  1.0284  1.0284  0.8361
  0.8361  0.9346  0.8546  0.8546  0.6518  0.6518  0.5208  0.5208  0.1734  0.1734
  0.6552  0.2611  0.3592  0.3592  0.5088  0.5088  0.3890  0.3890  0.4412  0.4412
  0.3527  0.3773  0.3773  0.4209  0.4155  0.4155

  free energy =  -0.143673044417E+04  energy without entropy=  -0.143664509660E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4788(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0656
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4364: real time    3.4368
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0629
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5782: real time    3.6006

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3721607E-03  (-0.4644466E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5788807 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7724
  2.2243  2.2243  1.7122  1.7122  1.4702  1.4702  1.1870  1.0755  1.0263  1.0263
  0.8501  0.8501  0.8762  0.8762  0.7319  0.7319  0.5227  0.5227  0.1665  0.1665
  0.6110  0.4671  0.4671  0.5145  0.5145  0.3877  0.3877  0.3380  0.3380  0.3372
  0.3510  0.3898  0.3898  0.4082  0.4082  0.4225  0.4225

  free energy =  -0.143673081633E+04  energy without entropy=  -0.143664557175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4788(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0616: real time    0.0816
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    2.1650: real time    2.1653
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2536: real time    2.2740

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3167938E-04  (-0.4658961E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.5788807 magnetization 

  free energy =  -0.143673084801E+04  energy without entropy=  -0.143664552521E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5645: real time    0.5649
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0435: real time    0.0436
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17539.03063-17052.34511-16798.22545  -259.72107  -289.36771   -75.71345
  Hartree  2299.68919  2702.11845  2836.29915  -209.21515  -292.01227   -88.86010
  E(xc)   -3989.90009 -3988.64194 -3988.00637     0.15527     1.11570     0.61244
  Local    2935.63810  2053.92674  1667.29520   475.08826   585.87654   167.21312
  n-local -2673.74153 -2673.74153 -2673.74153     0.00000     0.00000     0.00000
  augment  1408.75411  1408.75411  1408.75411     0.00000     0.00000     0.00000
  Kinetic 10506.54121 10489.26804 10492.24862    -0.39052    -0.36820     1.81690
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.68113   -36.29271   -31.00776     5.91679     5.24407     5.06891
  in kB     -19.66352   -25.78083   -22.02662     4.20304     3.72517     3.60074
  external pressure =      -22.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =     -3.89 kB
  Total+kin.    -4.135      -5.002      -2.520       4.395       3.958       2.060


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.73084801 eV

  energy  without entropy=    -1436.64552521  energy(sigma->0) =    -1436.70240707
 
 d Force =-0.2852043E+00[-0.412E+00,-0.158E+00]  d Energy =-0.2854811E+00 0.277E-03
 d Force =-0.1765300E+02[-0.198E+02,-0.155E+02]  d Ewald  =-0.1765275E+02-0.251E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0861: real time    0.1360


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0036
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0047

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.730848  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.332161 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5305: real time    0.6638
    FEWALD:  cpu time    0.0078: real time    0.0124

 real space projection operators:
  total allocation   :      36850.92 KBytes
  max/ min on nodes  :       4631.06       4579.45

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.3353: real time   15.7291


--------------------------------------- Iteration   4789(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0811
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7420: real time    3.7424
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8715: real time    3.9176

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2712415E+00  (-0.6866049E-02)
 number of electron     896.0000031 magnetization 
 augmentation part      199.5901124 magnetization 

  free energy =  -0.143645957484E+04  energy without entropy=  -0.143637022113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4789(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0990
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5970: real time    3.5973
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7476: real time    3.7908

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9491390E-02  (-0.1009882E-01)
 number of electron     896.0000031 magnetization 
 augmentation part      199.5876414 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.2163  2.2163  1.6971  1.6971  1.4570  1.4570  1.1859  1.1859  1.0968  1.0968
  0.9994  0.9994  0.8531  0.8531  0.7334  0.7334  0.7226  0.7226  0.5162  0.5162
  0.1660  0.1660  0.5872  0.4914  0.4914  0.3910  0.3910  0.3462  0.3462  0.4161
  0.4161  0.3446  0.3701  0.3701  0.3774  0.3774  0.4579  0.4579  0.4205

  free energy =  -0.143646906623E+04  energy without entropy=  -0.143638006539E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4789(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0702: real time    0.0990
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4760: real time    3.4765
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0626: real time    0.0627
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6436: real time    3.6747

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3445148E-03  (-0.5761030E-03)
 number of electron     896.0000031 magnetization 
 augmentation part      199.5884072 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7910
  2.1234  2.1234  1.9188  1.9188  1.3475  1.3475  1.1405  1.1405  1.0700  1.0700
  0.8169  0.8169  0.8045  0.8045  0.7247  0.7247  0.5075  0.5075  0.2238  0.2238
  0.5722  0.5722  0.4943  0.4943  0.3830  0.3830  0.4036  0.4036  0.4012  0.4012
  0.3270  0.3499  0.3499  0.3886  0.4053

  free energy =  -0.143646941074E+04  energy without entropy=  -0.143638027493E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4789(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0707
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3866: real time    2.3868
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4496: real time    2.4836

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2927611E-04  (-0.7391646E-04)
 number of electron     896.0000031 magnetization 
 augmentation part      199.5884072 magnetization 

  free energy =  -0.143646944002E+04  energy without entropy=  -0.143638042332E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0587
    FORLOC:  cpu time    0.0359: real time    0.0360
    FORNL :  cpu time    0.5651: real time    0.5655
    STRESS:  cpu time    0.1950: real time    0.1950
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0417
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17541.70601-17040.74947-16790.15559  -253.69693  -289.20630   -64.46712
  Hartree  2298.99797  2711.56533  2844.20686  -205.93079  -294.80416   -81.51265
  E(xc)   -3989.87072 -3988.91464 -3988.12028     0.12498     1.03013     0.60106
  Local    2939.47796  2033.75188  1652.30704   465.80299   589.00232   148.68866
  n-local -2673.91433 -2673.91433 -2673.91433     0.00000     0.00000     0.00000
  augment  1408.69149  1408.69149  1408.69149     0.00000     0.00000     0.00000
  Kinetic 10506.95464 10490.06647 10492.99867     0.07727    -0.52707     1.99632
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.00047   -35.13476   -29.61762     6.37752     5.49491     5.30627
  in kB     -19.18001   -24.95826   -21.03912     4.53033     3.90336     3.76935
  external pressure =      -21.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -3.12 kB
  Total+kin.    -3.715      -3.741      -1.892       4.889       4.087       2.148


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.46944002 eV

  energy  without entropy=    -1436.38042332  energy(sigma->0) =    -1436.43976778
 
 d Force =-0.2613401E+00[-0.387E+00,-0.136E+00]  d Energy =-0.2614080E+00 0.679E-04
 d Force =-0.1699012E+02[-0.191E+02,-0.149E+02]  d Ewald  =-0.1698996E+02-0.152E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.469440  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.070753 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5380: real time    0.6030
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36856.12 KBytes
  max/ min on nodes  :       4632.75       4583.67

    ORTHCH:  cpu time    0.2517: real time    0.2517
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.6653: real time   15.9522


--------------------------------------- Iteration   4790(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0908
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7377: real time    3.7381
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8673: real time    3.9206

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2393555E+00  (-0.6544534E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5993206 magnetization 

  free energy =  -0.143623005524E+04  energy without entropy=  -0.143613855629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4790(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0689
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5996: real time    3.6001
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7368: real time    3.7656

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8935095E-02  (-0.9687725E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5971035 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7962
  2.1576  2.1576  1.9543  1.7486  1.4383  1.4383  1.0842  1.0842  1.1027  1.1027
  0.9515  0.9515  0.7603  0.7603  0.7630  0.7630  0.7137  0.7137  0.5077  0.5077
  0.5580  0.5580  0.2617  0.2617  0.4155  0.4155  0.4226  0.4226  0.4593  0.4593
  0.3469  0.3469  0.3306  0.3794  0.3794  0.4134  0.3671

  free energy =  -0.143623899033E+04  energy without entropy=  -0.143614704808E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4790(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0676
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4419: real time    3.4423
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5837: real time    3.6069

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4063776E-03  (-0.5665519E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5971063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7935
  2.1594  2.1594  1.9402  1.7483  1.4443  1.4443  1.1186  1.1186  1.0704  1.0704
  0.9072  0.9072  0.9330  0.9330  0.7327  0.7327  0.7108  0.7108  0.5051  0.5051
  0.4070  0.4070  0.5262  0.5262  0.2740  0.2740  0.4888  0.4888  0.3045  0.3875
  0.3875  0.4445  0.4445  0.3840  0.3840  0.4152  0.3694  0.3899

  free energy =  -0.143623939671E+04  energy without entropy=  -0.143614746943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4790(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0755
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3141: real time    2.3144
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3898: real time    2.4182

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1016408E-05  (-0.7394302E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.5971063 magnetization 

  free energy =  -0.143623939773E+04  energy without entropy=  -0.143614724732E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2047: real time    0.2047
    FORCOR:  cpu time    0.0646: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17541.87355-17029.47409-16785.21135  -246.17864  -289.12496   -53.12414
  Hartree  2299.53524  2720.94784  2850.16849  -202.13872  -297.94934   -73.80173
  E(xc)   -3989.84488 -3989.17635 -3988.24282     0.06915     0.95102     0.58923
  Local    2939.62866  2013.82561  1642.32018   454.54576   592.65399   129.63821
  n-local -2674.10839 -2674.10839 -2674.10839     0.00000     0.00000     0.00000
  augment  1408.63016  1408.63016  1408.63016     0.00000     0.00000     0.00000
  Kinetic 10507.27783 10490.90360 10493.67822     0.60481    -0.73302     2.17712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.38640   -34.08310   -28.39698     6.90236     5.79770     5.47870
  in kB     -18.74379   -24.21121   -20.17203     4.90315     4.11844     3.89184
  external pressure =      -21.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -2.43 kB
  Total+kin.    -3.314      -2.579      -1.385       5.408       4.262       2.212


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.23939773 eV

  energy  without entropy=    -1436.14724732  energy(sigma->0) =    -1436.20868093
 
 d Force =-0.2301411E+00[-0.354E+00,-0.106E+00]  d Energy =-0.2300423E+00-0.988E-04
 d Force =-0.1605226E+02[-0.181E+02,-0.140E+02]  d Ewald  =-0.1605219E+02-0.645E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0828: real time    0.1118


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.239398  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.840710 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5269: real time    0.6190
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4632.33       4589.16

    ORTHCH:  cpu time    0.2556: real time    0.2556
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.5384: real time   15.8460


--------------------------------------- Iteration   4791(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0720
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7696: real time    3.7700
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9008: real time    3.9361

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2022680E+00  (-0.6104335E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.6035600 magnetization 

  free energy =  -0.143603712867E+04  energy without entropy=  -0.143594215760E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4791(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.0657
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.6033: real time    3.6037
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7446: real time    3.7661

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8982014E-02  (-0.9857619E-02)
 number of electron     896.0000154 magnetization 
 augmentation part      199.6004942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2183  2.2183  1.9960  1.6091  1.3681  1.3681  1.3032  0.9860  0.9860  1.0645
  1.0645  0.8343  0.8343  0.7998  0.7998  0.6795  0.6795  0.5143  0.5143  0.6332
  0.4101  0.4101  0.3266  0.3266  0.3608  0.3608  0.3031  0.4519  0.4519  0.4172
  0.4172  0.4319  0.3742  0.3742  0.3511

  free energy =  -0.143604611068E+04  energy without entropy=  -0.143595161776E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4791(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0611
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5415: real time    3.5420
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6718: real time    3.6976

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.2833300E-03  (-0.6981239E-03)
 number of electron     896.0000154 magnetization 
 augmentation part      199.6021825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.2357  2.2357  2.0866  1.6790  1.3967  1.3967  1.2536  1.1280  1.1280  1.0030
  1.0030  0.8160  0.8160  0.7652  0.7652  0.6892  0.6892  0.7175  0.5134  0.5134
  0.4325  0.4325  0.2586  0.3274  0.3274  0.3589  0.3589  0.3091  0.4740  0.4740
  0.4078  0.4078  0.3716  0.3914  0.3914  0.4228

  free energy =  -0.143604639401E+04  energy without entropy=  -0.143595186945E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4791(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0773
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.5535: real time    2.5537
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.6229: real time    2.6587

 eigenvalue-minimisations  :  1112
 total energy-change (2. order) : 0.1946719E-04  (-0.9773317E-04)
 number of electron     896.0000154 magnetization 
 augmentation part      199.6021825 magnetization 

  free energy =  -0.143604637454E+04  energy without entropy=  -0.143595176047E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0366: real time    0.0367
    FORNL :  cpu time    0.5618: real time    0.5619
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0067: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17539.61033-17018.70444-16783.38832  -237.25507  -289.18409   -41.80764
  Hartree  2301.53740  2730.33411  2853.45703  -197.45436  -301.45779   -66.09734
  E(xc)   -3989.85167 -3989.45345 -3988.39743    -0.01314     0.87509     0.58260
  Local    2935.82167  1994.14566  1637.90801   441.00383   596.81452   110.58077
  n-local -2674.23103 -2674.23103 -2674.23103     0.00000     0.00000     0.00000
  augment  1408.48834  1408.48834  1408.48834     0.00000     0.00000     0.00000
  Kinetic 10507.52444 10491.73610 10494.28935     1.19061    -0.97437     2.34085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.95267   -33.31619   -27.50553     7.47186     6.07335     5.59924
  in kB     -18.43569   -23.66643   -19.53878     5.30770     4.31426     3.97747
  external pressure =      -20.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -1.92 kB
  Total+kin.    -3.012      -1.651      -1.104       5.937       4.428       2.262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.04637454 eV

  energy  without entropy=    -1435.95176047  energy(sigma->0) =    -1436.01483652
 
 d Force =-0.1929932E+00[-0.316E+00,-0.697E-01]  d Energy =-0.1930232E+00 0.300E-04
 d Force =-0.1485627E+02[-0.169E+02,-0.129E+02]  d Ewald  =-0.1485628E+02 0.917E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1249


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.046375  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.647687 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5279: real time    0.6309
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4631.34       4588.45

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.8866: real time   16.1940


--------------------------------------- Iteration   4792(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0791
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7597: real time    3.7601
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8905: real time    3.9358

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1590688E+00  (-0.5512239E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.6060021 magnetization 

  free energy =  -0.143588732523E+04  energy without entropy=  -0.143579111216E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4792(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0572: real time    0.0904
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5627: real time    3.5631
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0076: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7166: real time    3.7488

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.7889865E-02  (-0.9210226E-02)
 number of electron     896.0000092 magnetization 
 augmentation part      199.6064503 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2194  2.2194  2.1304  1.7294  1.4206  1.4206  1.2966  1.1418  1.1418  1.0510
  1.0510  0.7953  0.7953  0.7777  0.7777  0.8232  0.8232  0.7141  0.5149  0.5149
  0.5140  0.5140  0.4353  0.4353  0.5514  0.3544  0.3544  0.2890  0.4536  0.4536
  0.3952  0.3952  0.3693  0.3693  0.3306  0.3582  0.3582  0.4237

  free energy =  -0.143589521510E+04  energy without entropy=  -0.143579905249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4792(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0635: real time    0.0980
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.5527: real time    3.5531
       DOS:  cpu time    0.0022: real time    0.0028
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7121: real time    3.7469

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2700529E-03  (-0.7337161E-03)
 number of electron     896.0000092 magnetization 
 augmentation part      199.6061371 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.2126  2.2126  2.0534  1.8952  1.4829  1.4283  1.4283  1.1390  1.1390  1.0993
  1.0993  1.0477  0.7710  0.7710  0.7741  0.7741  0.7014  0.7014  0.5093  0.5093
  0.5686  0.5686  0.4242  0.4242  0.5412  0.2445  0.3548  0.3548  0.2935  0.4481
  0.4481  0.3734  0.3734  0.4062  0.4062  0.3495  0.3540  0.3540  0.4237

  free energy =  -0.143589548515E+04  energy without entropy=  -0.143579904904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4792(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0449: real time    0.0659
    SETDIJ:  cpu time    0.0266: real time    0.0267
     EDDAV:  cpu time    2.5428: real time    2.5432
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.6165: real time    2.6382

 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.2545634E-04  (-0.9335042E-04)
 number of electron     896.0000092 magnetization 
 augmentation part      199.6061371 magnetization 

  free energy =  -0.143589551061E+04  energy without entropy=  -0.143579918591E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5591: real time    0.5606
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0649: real time    0.0649
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17535.03036-17008.60114-16784.64291  -227.05155  -289.43860   -30.64575
  Hartree  2304.99457  2738.80064  2854.48210  -191.95879  -305.10203   -58.36987
  E(xc)   -3989.85716 -3989.69080 -3988.54863    -0.11710     0.80566     0.57246
  Local    2928.13199  1975.89064  1638.70161   425.37579   601.27504    91.57103
  n-local -2674.44676 -2674.44676 -2674.44676     0.00000     0.00000     0.00000
  augment  1408.37651  1408.37651  1408.37651     0.00000     0.00000     0.00000
  Kinetic 10507.78437 10492.52835 10494.86560     1.83235    -1.24167     2.50332
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.67831   -32.77402   -26.84395     8.08070     6.29840     5.63119
  in kB     -18.24080   -23.28130   -19.06882     5.74019     4.47412     4.00017
  external pressure =      -20.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.56 kB
  Total+kin.    -2.792      -0.921      -0.974       6.468       4.571       2.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.89551061 eV

  energy  without entropy=    -1435.79918591  energy(sigma->0) =    -1435.86340237
 
 d Force =-0.1508456E+00[-0.273E+00,-0.288E-01]  d Energy =-0.1508639E+00 0.184E-04
 d Force =-0.1342867E+02[-0.154E+02,-0.115E+02]  d Ewald  =-0.1342875E+02 0.813E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.895511  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.496823 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5215: real time    0.5752
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36872.02 KBytes
  max/ min on nodes  :       4630.92       4587.75

    ORTHCH:  cpu time    0.2584: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.8845: real time   16.1688


--------------------------------------- Iteration   4793(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1414
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7975: real time    3.7982
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9275: real time    4.0306

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1136445E+00  (-0.5822379E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6118454 magnetization 

  free energy =  -0.143578184066E+04  energy without entropy=  -0.143568495276E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4793(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0847
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6237: real time    3.6241
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7680: real time    3.8046

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8104217E-02  (-0.9187008E-02)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6155112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8129
  2.2283  2.0388  2.0388  1.7599  1.4902  1.4902  1.2874  1.2874  1.1016  1.0222
  1.0222  0.8414  0.8414  0.6678  0.6678  0.6403  0.6403  0.5340  0.5340  0.6429
  0.6429  0.5061  0.5061  0.4028  0.4028  0.3178  0.3178  0.3915  0.3915  0.3090
  0.3370  0.3370  0.4277  0.3989  0.3989  0.4003

  free energy =  -0.143578994488E+04  energy without entropy=  -0.143569292686E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4793(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0703
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.5865: real time    3.5869
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7166: real time    3.7528

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.2086810E-03  (-0.7487943E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6119763 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8159
  2.1822  2.0551  2.0551  1.8301  1.8301  1.2829  1.2829  1.2908  1.2908  1.0360
  1.0360  0.8836  0.8836  0.6788  0.6788  0.6425  0.6425  0.6511  0.6511  0.5238
  0.5238  0.4992  0.4992  0.4028  0.4028  0.3879  0.3879  0.3433  0.3433  0.3104
  0.3381  0.3459  0.3459  0.4281  0.4068  0.4068  0.4102

  free energy =  -0.143579015356E+04  energy without entropy=  -0.143569306689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4793(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0710
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.8988: real time    2.8991
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.0401: real time    3.0643

 eigenvalue-minimisations  :  1312
 total energy-change (2. order) : 0.3255458E-04  (-0.1244829E-03)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6128822 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8219
  2.1944  2.1944  2.0348  2.0348  1.6529  1.3425  1.3425  1.2492  1.2492  1.0793
  1.0793  0.9668  0.9668  0.6845  0.6845  0.6367  0.6367  0.5245  0.5245  0.6507
  0.6507  0.5320  0.5320  0.4559  0.4559  0.3174  0.3174  0.3993  0.3993  0.3126
  0.4141  0.4141  0.3452  0.3452  0.3941  0.3941  0.3941  0.4290

  free energy =  -0.143579012100E+04  energy without entropy=  -0.143569299110E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4793(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    1.9220: real time    1.9222
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    1.9951: real time    2.0195

 eigenvalue-minimisations  :   752
 total energy-change (2. order) : 0.2404468E-04  (-0.2383582E-04)
 number of electron     895.9999976 magnetization 
 augmentation part      199.6128822 magnetization 

  free energy =  -0.143579009696E+04  energy without entropy=  -0.143569300978E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5538: real time    0.5540
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17528.27403-16999.30204-16788.89347  -215.72787  -289.93592   -19.76763
  Hartree  2309.04230  2747.38565  2853.58794  -186.32585  -308.80804   -51.11810
  E(xc)   -3989.83775 -3989.88336 -3988.68148    -0.23871     0.74928     0.55485
  Local    2917.72338  1958.28087  1644.35333   408.57932   606.05732    73.27253
  n-local -2674.66483 -2674.66483 -2674.66483     0.00000     0.00000     0.00000
  augment  1408.32976  1408.32976  1408.32976     0.00000     0.00000     0.00000
  Kinetic 10507.96566 10493.24627 10495.38900     2.51355    -1.55756     2.67547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.34699   -32.23915   -26.21122     8.80043     6.50509     5.61711
  in kB     -18.00544   -22.90135   -18.61935     6.25146     4.62094     3.99016
  external pressure =      -19.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.20 kB
  Total+kin.    -2.505      -0.243      -0.843       7.052       4.715       2.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.79009696 eV

  energy  without entropy=    -1435.69300978  energy(sigma->0) =    -1435.75773456
 
 d Force =-0.1050617E+00[-0.227E+00, 0.168E-01]  d Energy =-0.1054136E+00 0.352E-03
 d Force =-0.1180474E+02[-0.137E+02,-0.987E+01]  d Ewald  =-0.1180486E+02 0.124E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0761: real time    0.0973


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0086

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.790097  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.391410 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5214: real time    0.6570
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4630.22       4587.61

    ORTHCH:  cpu time    0.2534: real time    0.2534
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   18.3713: real time   18.8028


--------------------------------------- Iteration   4794(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0752
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7293: real time    3.7298
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8564: real time    3.8953

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.6738835E-01  (-0.5826478E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6220781 magnetization 

  free energy =  -0.143572273265E+04  energy without entropy=  -0.143562594175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4794(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0797
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6000: real time    3.6004
       DOS:  cpu time    0.0020: real time    0.0040
    CHARGE:  cpu time    0.0591: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7410: real time    3.7761

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8693751E-02  (-0.9457904E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6198458 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8246
  2.1620  2.1620  1.9708  1.9708  1.4935  1.4935  1.2752  1.1523  1.1523  0.9895
  0.9895  0.7598  0.7598  0.7808  0.6608  0.6608  0.5476  0.5476  0.5902  0.5902
  0.6358  0.5199  0.5199  0.2641  0.3684  0.3684  0.4095  0.4095  0.3191  0.3567
  0.3567  0.4126  0.4126  0.4220  0.3788

  free energy =  -0.143573142640E+04  energy without entropy=  -0.143563480976E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4794(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0691
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4885: real time    3.4889
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0603: real time    0.0603
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.6185: real time    3.6526

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3902761E-03  (-0.6039023E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6178843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8239
  2.1733  2.1733  1.9685  1.9685  1.5637  1.5637  1.1537  1.1537  1.1266  1.1266
  1.0531  1.0531  0.8071  0.6442  0.6442  0.7057  0.7057  0.5406  0.5406  0.5708
  0.5708  0.2643  0.5051  0.5051  0.3617  0.3617  0.3242  0.3608  0.3608  0.3947
  0.3947  0.4107  0.4107  0.4299  0.3851  0.3851

  free energy =  -0.143573181668E+04  energy without entropy=  -0.143563524285E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4794(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0612
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3943: real time    2.3946
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4656: real time    2.4833

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) : 0.2768182E-05  (-0.8327617E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6178843 magnetization 

  free energy =  -0.143573181391E+04  energy without entropy=  -0.143563531920E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0610: real time    0.0610
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5576: real time    0.5580
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0637: real time    0.0655
    FORHAR:  cpu time    0.0404: real time    0.0432
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17519.50259-16990.91656-16796.02562  -203.47647  -290.71892    -9.30280
  Hartree  2314.65436  2754.90619  2850.33521  -180.02140  -312.85789   -44.20105
  E(xc)   -3989.81240 -3990.04007 -3988.80792    -0.37553     0.70430     0.53628
  Local    2903.78345  1942.63360  1655.17997   390.26492   611.47883    55.71952
  n-local -2674.88603 -2674.88603 -2674.88603     0.00000     0.00000     0.00000
  augment  1408.31689  1408.31689  1408.31689     0.00000     0.00000     0.00000
  Kinetic 10508.07453 10493.83321 10495.83368     3.22546    -1.92374     2.81113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.00326   -31.78424   -25.68530     9.61699     6.68259     5.56307
  in kB     -17.76127   -22.57820   -18.24576     6.83150     4.74703     3.95177
  external pressure =      -19.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -0.87 kB
  Total+kin.    -2.182       0.325      -0.760       7.680       4.854       2.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.73181391 eV

  energy  without entropy=    -1435.63531920  energy(sigma->0) =    -1435.69964901
 
 d Force =-0.5783226E-01[-0.180E+00, 0.642E-01]  d Energy =-0.5828305E-01 0.451E-03
 d Force =-0.1002430E+02[-0.119E+02,-0.812E+01]  d Ewald  =-0.1002444E+02 0.140E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0772: real time    0.1310


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.731814  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.333126 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5211: real time    0.6787
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4631.06       4589.58

    ORTHCH:  cpu time    0.2620: real time    0.2620
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6123: real time   16.0246


--------------------------------------- Iteration   4795(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0638
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.8197: real time    3.8201
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9458: real time    3.9725

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1959732E-01  (-0.5067058E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.6262953 magnetization 

  free energy =  -0.143571221936E+04  energy without entropy=  -0.143561789127E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4795(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0689: real time    0.0955
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6660: real time    3.6663
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0658
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8283: real time    3.8633

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7533123E-02  (-0.8192481E-02)
 number of electron     895.9999851 magnetization 
 augmentation part      199.6225280 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8231
  2.1695  2.1695  1.9841  1.9841  1.5884  1.5884  1.2306  1.2306  1.2770  1.1037
  1.1037  0.9977  0.6928  0.6928  0.8320  0.7369  0.7369  0.5997  0.5997  0.5254
  0.5254  0.5936  0.5936  0.2699  0.3735  0.3735  0.4737  0.3173  0.3836  0.3836
  0.4379  0.4379  0.4029  0.4029  0.3516  0.3516  0.3609  0.4005

  free energy =  -0.143571975248E+04  energy without entropy=  -0.143562577868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4795(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0778
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3811: real time    3.3815
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5239: real time    3.5551

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2824198E-03  (-0.4915689E-03)
 number of electron     895.9999851 magnetization 
 augmentation part      199.6236077 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8189
  2.1927  2.1927  1.9820  1.9820  1.7863  1.4678  1.2117  1.2117  1.1490  1.1490
  1.1774  1.0152  0.7039  0.7039  0.8858  0.7442  0.7442  0.6191  0.6191  0.5437
  0.5437  0.5645  0.5645  0.4792  0.4792  0.3601  0.3601  0.4389  0.4389  0.4501
  0.3964  0.3964  0.3440  0.3440  0.2841  0.2991  0.3997  0.3558  0.3558

  free energy =  -0.143572003490E+04  energy without entropy=  -0.143562563362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4795(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0710
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2046: real time    2.2048
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2692: real time    2.3033

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1063656E-04  (-0.5460173E-04)
 number of electron     895.9999851 magnetization 
 augmentation part      199.6236077 magnetization 

  free energy =  -0.143572004554E+04  energy without entropy=  -0.143562589959E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5653: real time    0.5673
    STRESS:  cpu time    0.2053: real time    0.2053
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17508.89121-16983.52369-16805.89627  -190.51618  -291.82431     0.62851
  Hartree  2321.52001  2761.59564  2844.43855  -173.39072  -317.07881   -37.66058
  E(xc)   -3989.77992 -3990.15208 -3988.93090    -0.52312     0.66829     0.51137
  Local    2886.53225  1928.57310  1671.15789   370.97144   617.35848    39.07080
  n-local -2675.03952 -2675.03952 -2675.03952     0.00000     0.00000     0.00000
  augment  1408.32163  1408.32163  1408.32163     0.00000     0.00000     0.00000
  Kinetic 10508.15550 10494.26957 10496.25553     3.93384    -2.32683     2.93758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.81274   -31.58683   -25.32458    10.47525     6.79682     5.48769
  in kB     -17.62593   -22.43796   -17.98952     7.44118     4.82818     3.89822
  external pressure =      -19.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -0.68 kB
  Total+kin.    -1.944       0.652      -0.760       8.312       4.964       2.203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.72004554 eV

  energy  without entropy=    -1435.62589959  energy(sigma->0) =    -1435.68866355
 
 d Force =-0.1146703E-01[-0.134E+00, 0.112E+00]  d Energy =-0.1176837E-01 0.301E-03
 d Force =-0.8133319E+01[-0.100E+02,-0.625E+01]  d Ewald  =-0.8133427E+01 0.109E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1050


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.720046  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.321358 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5325: real time    0.6233
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4629.80       4587.61

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5297: real time   15.8224


--------------------------------------- Iteration   4796(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0627
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7794: real time    3.7798
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9051: real time    3.9311

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2361021E-01  (-0.5182829E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6275481 magnetization 

  free energy =  -0.143574364511E+04  energy without entropy=  -0.143565368638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4796(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0502: real time    0.0801
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6594: real time    3.6597
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8330

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8164747E-02  (-0.8864037E-02)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6285657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8222
  2.3197  2.1634  1.9306  1.9306  1.8152  1.3670  1.3670  1.2264  1.2264  0.9167
  0.9167  0.6397  0.6397  0.7683  0.7683  0.7518  0.6823  0.6823  0.5546  0.5546
  0.5378  0.5378  0.2401  0.2723  0.3956  0.3956  0.4736  0.4736  0.4207  0.4207
  0.3160  0.3910  0.3910  0.3700  0.3700  0.3721

  free energy =  -0.143575180985E+04  energy without entropy=  -0.143566174011E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4796(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0703: real time    0.0971
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4819: real time    3.4822
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6453: real time    3.6730

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3764020E-03  (-0.5605510E-03)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6262343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8188
  2.3332  2.1827  1.9523  1.9523  1.7827  1.4004  1.4004  1.2170  1.2170  0.9136
  0.9136  0.8335  0.8335  0.6324  0.6324  0.7666  0.6458  0.6458  0.6049  0.6049
  0.2202  0.5459  0.5459  0.2803  0.3971  0.3971  0.3298  0.3298  0.4740  0.4740
  0.3420  0.4303  0.4303  0.4316  0.4316  0.3855  0.3855

  free energy =  -0.143575218626E+04  energy without entropy=  -0.143566192710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4796(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.0661
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3004: real time    2.3006
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3744: real time    2.3943

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.1123444E-04  (-0.7041336E-04)
 number of electron     896.0000003 magnetization 
 augmentation part      199.6262343 magnetization 

  free energy =  -0.143575219749E+04  energy without entropy=  -0.143566194246E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5567: real time    0.5569
    STRESS:  cpu time    0.1986: real time    0.1985
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17496.62246-16977.17041-16818.33614  -177.08659  -293.28485     9.91749
  Hartree  2329.12102  2767.88531  2837.06444  -166.52470  -321.65136   -31.57851
  E(xc)   -3989.73723 -3990.22264 -3989.04404    -0.68282     0.64318     0.47981
  Local    2866.90080  1915.88600  1691.06436   351.03208   623.91329    23.47557
  n-local -2675.09255 -2675.09255 -2675.09255     0.00000     0.00000     0.00000
  augment  1408.34493  1408.34493  1408.34493     0.00000     0.00000     0.00000
  Kinetic 10508.11169 10494.48461 10496.56993     4.62147    -2.76397     3.06518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.60528   -31.51623   -25.06055    11.35945     6.85628     5.35952
  in kB     -17.47856   -22.38781   -17.80197     8.06928     4.87041     3.80718
  external pressure =      -19.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -0.54 kB
  Total+kin.    -1.674       0.827      -0.788       8.938       5.051       2.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.75219749 eV

  energy  without entropy=    -1435.66194246  energy(sigma->0) =    -1435.72211248
 
 d Force = 0.3214698E-01[-0.919E-01, 0.156E+00]  d Energy = 0.3215195E-01-0.497E-05
 d Force =-0.6182525E+01[-0.806E+01,-0.430E+01]  d Ewald  =-0.6182562E+01 0.379E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1074


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.752197  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.353510 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5410: real time    0.6629
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4627.55       4590.42

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6810: real time   15.9914


--------------------------------------- Iteration   4797(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0649
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7833: real time    3.7837
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0600
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9106: real time    3.9412

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6133536E-01  (-0.6285063E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6329071 magnetization 

  free energy =  -0.143581352162E+04  energy without entropy=  -0.143572809653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4797(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0764
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6265: real time    3.6269
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7683: real time    3.7953

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9546624E-02  (-0.1021702E-01)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6284742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8210
  2.3219  2.1477  1.9916  1.8845  1.8845  1.5494  1.3635  1.2707  1.2707  0.9797
  0.9797  0.8909  0.8909  0.6640  0.6640  0.8188  0.7146  0.7146  0.6540  0.6540
  0.5409  0.5409  0.5846  0.2706  0.2706  0.2798  0.5150  0.4276  0.4276  0.3956
  0.3956  0.3396  0.3396  0.4075  0.4075  0.3828  0.3828  0.4012  0.4012

  free energy =  -0.143582306824E+04  energy without entropy=  -0.143573760714E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4797(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0623
    SETDIJ:  cpu time    0.0262: real time    0.0265
     EDDAV:  cpu time    3.4507: real time    3.4509
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5807: real time    3.6082

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4234757E-03  (-0.6109161E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6301585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2646  2.1585  1.9783  1.6790  1.6790  1.4611  1.4611  1.1529  1.1529  1.0580
  0.8750  0.8750  0.7303  0.7303  0.6498  0.6498  0.5670  0.5670  0.6159  0.6159
  0.2520  0.2520  0.3613  0.3613  0.4016  0.4016  0.4794  0.3138  0.3138  0.3539
  0.3539  0.4004  0.4004  0.4303  0.3986

  free energy =  -0.143582349172E+04  energy without entropy=  -0.143573824942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4797(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0635
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3906: real time    2.3908
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4550: real time    2.4823

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4177367E-04  (-0.7924162E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.6301585 magnetization 

  free energy =  -0.143582353349E+04  energy without entropy=  -0.143573825530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5551: real time    0.5556
    STRESS:  cpu time    0.1945: real time    0.1945
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17482.88442-16971.87104-16833.15043  -163.43980  -295.12969    18.47021
  Hartree  2337.52100  2773.08461  2827.42730  -159.47466  -326.20297   -26.23996
  E(xc)   -3989.68550 -3990.24387 -3989.14519    -0.85226     0.62971     0.44355
  Local    2844.88711  1905.23937  1715.43668   330.68220   630.77593     9.37406
  n-local -2675.02022 -2675.02022 -2675.02022     0.00000     0.00000     0.00000
  augment  1408.39732  1408.39732  1408.39732     0.00000     0.00000     0.00000
  Kinetic 10507.94982 10494.49415 10496.76933     5.28936    -3.22731     3.16482
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.46637   -31.55115   -24.91670    12.20484     6.84567     5.21268
  in kB     -17.37989   -22.41262   -17.69978     8.66981     4.86288     3.70287
  external pressure =      -19.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -0.48 kB
  Total+kin.    -1.435       0.862      -0.856       9.515       5.103       2.073


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.82353349 eV

  energy  without entropy=    -1435.73825530  energy(sigma->0) =    -1435.79510743
 
 d Force = 0.7125420E-01[-0.546E-01, 0.197E+00]  d Energy = 0.7133600E-01-0.818E-04
 d Force =-0.4223185E+01[-0.610E+01,-0.234E+01]  d Ewald  =-0.4223151E+01-0.335E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1075


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.823533  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.424846 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5297: real time    0.6078
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.70 KBytes
  max/ min on nodes  :       4629.52       4590.98

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6454: real time   15.9170


--------------------------------------- Iteration   4798(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.1496
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7847: real time    3.7853
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9100: real time    4.0240

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9431107E-01  (-0.6229595E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6340592 magnetization 

  free energy =  -0.143591780279E+04  energy without entropy=  -0.143583792025E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4798(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0684
    SETDIJ:  cpu time    0.0252: real time    0.0262
     EDDAV:  cpu time    3.6231: real time    3.6235
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7562: real time    3.7861

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9673594E-02  (-0.1039092E-01)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6262725 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8198
  2.2930  2.1677  1.9270  1.7781  1.7781  1.5539  1.5539  1.3668  1.3668  0.9302
  0.9302  0.8178  0.8178  0.8555  0.5739  0.5739  0.6721  0.6721  0.6159  0.6159
  0.5495  0.3777  0.3777  0.4629  0.4629  0.4051  0.4051  0.2581  0.2681  0.2773
  0.3312  0.3312  0.3523  0.3523  0.4150  0.4150  0.4316

  free energy =  -0.143592747639E+04  energy without entropy=  -0.143584747593E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4798(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0813
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5520: real time    3.5523
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6834: real time    3.7272

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4410329E-03  (-0.6284895E-03)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6301093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.2025  2.2025  2.0450  1.7807  1.7807  1.6127  1.6127  1.3103  1.3103  0.9599
  0.9599  0.8317  0.8317  0.8257  0.6385  0.6385  0.7024  0.7024  0.5678  0.5678
  0.5022  0.5022  0.2467  0.2467  0.3090  0.3090  0.4283  0.4283  0.3981  0.3981
  0.4577  0.4577  0.3963  0.3963  0.3495  0.3495  0.3414  0.4275

  free energy =  -0.143592791742E+04  energy without entropy=  -0.143584798640E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4798(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1395
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2409: real time    2.2411
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3061: real time    2.4108

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3554929E-04  (-0.7260330E-04)
 number of electron     896.0000295 magnetization 
 augmentation part      199.6301093 magnetization 

  free energy =  -0.143592795297E+04  energy without entropy=  -0.143584800810E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17467.86738-16967.60934-16850.12433  -149.83312  -297.38554    26.21188
  Hartree  2346.46103  2777.64498  2816.30496  -152.65814  -330.88118   -21.42730
  E(xc)   -3989.63644 -3990.23151 -3989.24699    -1.02462     0.62882     0.39936
  Local    2820.91638  1896.11248  1743.26429   310.67326   638.12998    -3.41766
  n-local -2674.80925 -2674.80925 -2674.80925     0.00000     0.00000     0.00000
  augment  1408.44187  1408.44187  1408.44187     0.00000     0.00000     0.00000
  Kinetic 10507.67234 10494.31459 10496.86814     5.90842    -3.70329     3.26153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.45292   -31.76767   -24.93280    13.06579     6.78879     5.02781
  in kB     -17.37033   -22.56643   -17.71122     9.28139     4.82247     3.57154
  external pressure =      -19.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.52 kB
  Total+kin.    -1.273       0.704      -0.990      10.084       5.137       1.974


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.92795297 eV

  energy  without entropy=    -1435.84800810  energy(sigma->0) =    -1435.90130468
 
 d Force = 0.1042913E+00[-0.233E-01, 0.232E+00]  d Energy = 0.1044195E+00-0.128E-03
 d Force =-0.2305071E+01[-0.419E+01,-0.417E+00]  d Ewald  =-0.2304936E+01-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.927953  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.529266 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5327: real time    0.7134
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4630.22       4593.94

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.6019: real time   16.2108


--------------------------------------- Iteration   4799(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0669
    SETDIJ:  cpu time    0.0242: real time    0.0249
     EDDAV:  cpu time    3.7840: real time    3.7848
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9090: real time    3.9410

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1207621E+00  (-0.5090735E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.6324193 magnetization 

  free energy =  -0.143604867955E+04  energy without entropy=  -0.143597348278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4799(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0760: real time    0.1040
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6575: real time    3.6579
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8278: real time    3.8567

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8878317E-02  (-0.9495191E-02)
 number of electron     896.0000172 magnetization 
 augmentation part      199.6279476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.2957  2.1381  1.7767  1.7767  1.7453  1.5001  1.5001  1.1297  1.1297  0.9395
  0.9395  0.7460  0.7460  0.6870  0.6870  0.5544  0.5544  0.2384  0.2384  0.4836
  0.4836  0.5666  0.5666  0.4026  0.4026  0.5398  0.3896  0.3896  0.2899  0.3273
  0.3273  0.3884  0.3884  0.4216  0.3681

  free energy =  -0.143605755786E+04  energy without entropy=  -0.143598242377E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4799(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0739
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4697: real time    3.4700
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.6088: real time    3.6375

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4128246E-03  (-0.5578069E-03)
 number of electron     896.0000172 magnetization 
 augmentation part      199.6293085 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8005
  2.2969  2.1422  1.8221  1.8221  1.6191  1.5232  1.5232  1.1376  1.1376  0.9546
  0.9546  0.7932  0.7932  0.7360  0.7360  0.6326  0.6326  0.5162  0.5162  0.5919
  0.4144  0.4144  0.2377  0.2377  0.4003  0.4003  0.5418  0.2851  0.3782  0.3782
  0.3315  0.3315  0.4169  0.4169  0.3620  0.3892

  free energy =  -0.143605797069E+04  energy without entropy=  -0.143598289467E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4799(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0838
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2221: real time    2.2227
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2862: real time    2.3333

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3812526E-04  (-0.6584645E-04)
 number of electron     896.0000172 magnetization 
 augmentation part      199.6293085 magnetization 

  free energy =  -0.143605800881E+04  energy without entropy=  -0.143598293041E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0008
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17451.75794-16964.34043-16869.02792  -136.51986  -300.07712    33.08708
  Hartree  2356.19376  2781.33977  2803.33069  -145.64908  -335.66511   -17.44121
  E(xc)   -3989.58716 -3990.18488 -3989.34093    -1.19858     0.63531     0.34560
  Local    2795.00017  1888.77110  1774.74118   290.74241   645.97579   -14.50371
  n-local -2674.40752 -2674.40752 -2674.40752     0.00000     0.00000     0.00000
  augment  1408.49861  1408.49861  1408.49861     0.00000     0.00000     0.00000
  Kinetic 10507.24153 10493.98299 10496.85225     6.49495    -4.13450     3.36771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.45004   -31.97184   -24.98513    13.86984     6.73437     4.85547
  in kB     -17.36829   -22.71146   -17.74839     9.85256     4.78382     3.44913
  external pressure =      -19.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -0.57 kB
  Total+kin.    -1.109       0.491      -1.102      10.595       5.186       1.880


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.05800881 eV

  energy  without entropy=    -1435.98293041  energy(sigma->0) =    -1436.03298268
 
 d Force = 0.1303269E+00[ 0.599E-03, 0.260E+00]  d Energy = 0.1300558E+00 0.271E-03
 d Force =-0.4752031E+00[-0.238E+01, 0.143E+01]  d Ewald  =-0.4749541E+00-0.249E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1108


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.058009  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.659321 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5275: real time    0.6166
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36879.47 KBytes
  max/ min on nodes  :       4631.91       4593.94

    ORTHCH:  cpu time    0.2572: real time    0.2572
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5671: real time   15.8842


--------------------------------------- Iteration   4800(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0907
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7664: real time    3.7667
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8932: real time    3.9505

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1390765E+00  (-0.4815599E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6308650 magnetization 

  free energy =  -0.143619704714E+04  energy without entropy=  -0.143612617939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4800(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0549: real time    0.0869
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6690: real time    3.6693
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8173: real time    3.8466

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8783067E-02  (-0.9390746E-02)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6281946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8029
  2.2558  2.0966  2.0966  1.9742  1.5161  1.5161  1.5313  1.1512  1.1512  1.0824
  0.9479  0.9479  0.7868  0.7868  0.8042  0.6658  0.6658  0.6453  0.4911  0.4911
  0.5082  0.5082  0.2196  0.5166  0.4054  0.4054  0.2523  0.2922  0.3854  0.3854
  0.3312  0.3312  0.3716  0.3716  0.4393  0.3981  0.3981  0.3860

  free energy =  -0.143620583021E+04  energy without entropy=  -0.143613521033E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4800(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0631
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4558: real time    3.4560
       DOS:  cpu time    0.0018: real time    0.0041
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5947: real time    3.6161

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4077206E-03  (-0.5290416E-03)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6283614 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.2862  2.1204  2.1204  1.9752  1.5457  1.5457  1.5213  1.2270  1.2270  1.0823
  0.9484  0.9484  0.7133  0.7133  0.7908  0.7908  0.7988  0.6361  0.5389  0.5389
  0.1991  0.4505  0.4505  0.3982  0.3982  0.5085  0.5085  0.2675  0.4392  0.4392
  0.3859  0.3859  0.3673  0.3673  0.3250  0.3250  0.3127  0.3785  0.4369

  free energy =  -0.143620623793E+04  energy without entropy=  -0.143613558308E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4800(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0721
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2066: real time    2.2068
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2702: real time    2.3073

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3476206E-04  (-0.5788503E-04)
 number of electron     895.9999959 magnetization 
 augmentation part      199.6283614 magnetization 

  free energy =  -0.143620627269E+04  energy without entropy=  -0.143613567596E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5558: real time    0.5632
    STRESS:  cpu time    0.1952: real time    0.1952
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17434.73922-16961.99248-16889.61996  -123.74111  -303.22686    39.06093
  Hartree  2366.57647  2784.41732  2788.96575  -138.91984  -340.64104   -14.18180
  E(xc)   -3989.52911 -3990.09747 -3989.41701    -1.37275     0.64780     0.28298
  Local    2767.52993  1882.94415  1809.27181   271.59673   654.43623   -23.91305
  n-local -2673.97268 -2673.97268 -2673.97268     0.00000     0.00000     0.00000
  augment  1408.59830  1408.59830  1408.59830     0.00000     0.00000     0.00000
  Kinetic 10506.71114 10493.56194 10496.76972     7.02821    -4.52030     3.45671
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.45664   -32.17239   -25.03554    14.59123     6.69584     4.70579
  in kB     -17.37297   -22.85392   -17.78420    10.36500     4.75644     3.34279
  external pressure =      -19.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.63 kB
  Total+kin.    -0.945       0.221      -1.163      11.034       5.258       1.794


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.20627269 eV

  energy  without entropy=    -1436.13567596  energy(sigma->0) =    -1436.18274045
 
 d Force = 0.1484488E+00[ 0.165E-01, 0.280E+00]  d Energy = 0.1482639E+00 0.185E-03
 d Force = 0.1225107E+01[-0.707E+00, 0.316E+01]  d Ewald  = 0.1225458E+01-0.351E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.206273  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.807585 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5351: real time    0.6084
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36880.17 KBytes
  max/ min on nodes  :       4628.95       4590.70

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5116: real time   15.8370


--------------------------------------- Iteration   4801(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0757
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8387: real time    3.8390
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9658: real time    4.0040

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1489061E+00  (-0.5003203E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6323108 magnetization 

  free energy =  -0.143635514402E+04  energy without entropy=  -0.143628874476E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4801(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0716
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6899: real time    3.6902
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8292: real time    3.8557

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9522215E-02  (-0.1016961E-01)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6260312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2803  2.1122  2.1122  1.9789  1.8868  1.4548  1.4548  0.9549  0.9549  0.9525
  0.9525  0.7669  0.7669  0.8105  0.6919  0.6919  0.6209  0.6209  0.5216  0.5216
  0.4347  0.4347  0.5668  0.1996  0.3959  0.3959  0.2702  0.3130  0.3130  0.3093
  0.4295  0.4295  0.3851  0.3851  0.3654  0.3654

  free energy =  -0.143636466624E+04  energy without entropy=  -0.143629814541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4801(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0665
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4397: real time    3.4400
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5701: real time    3.6001

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4188301E-03  (-0.5521754E-03)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6270275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8045
  2.2803  2.1015  2.1015  2.0488  1.6670  1.5147  1.5147  1.1767  0.9416  0.9416
  0.7665  0.7665  0.8693  0.8693  0.7164  0.6504  0.6504  0.4209  0.4209  0.5969
  0.5969  0.4793  0.4793  0.5397  0.5397  0.2081  0.2588  0.3196  0.3196  0.3078
  0.4079  0.4079  0.3888  0.3721  0.3721  0.3766  0.3766

  free energy =  -0.143636508507E+04  energy without entropy=  -0.143629857718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4801(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0645
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.2237: real time    2.2239
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2946: real time    2.3168

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3610385E-04  (-0.5757826E-04)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6270275 magnetization 

  free energy =  -0.143636512117E+04  energy without entropy=  -0.143629851282E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0386: real time    0.0386
    FORNL :  cpu time    0.5532: real time    0.5534
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17416.98950-16960.47196-16911.65226  -111.71935  -306.85366    44.11748
  Hartree  2377.30876  2786.67216  2773.13116  -132.31373  -345.58459   -11.69774
  E(xc)   -3989.48005 -3989.98880 -3989.49507    -1.54332     0.66920     0.21325
  Local    2738.87577  1878.66223  1846.58078   253.24113   663.26535   -31.60973
  n-local -2673.46571 -2673.46571 -2673.46571     0.00000     0.00000     0.00000
  augment  1408.70338  1408.70338  1408.70338     0.00000     0.00000     0.00000
  Kinetic 10506.12270 10493.09600 10496.63719     7.50557    -4.83442     3.51644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.55613   -32.42419   -25.19201    15.17031     6.66189     4.53970
  in kB     -17.44365   -23.03279   -17.89535    10.77635     4.73233     3.22481
  external pressure =      -19.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.75 kB
  Total+kin.    -0.843      -0.143      -1.252      11.362       5.343       1.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.36512117 eV

  energy  without entropy=    -1436.29851282  energy(sigma->0) =    -1436.34291839
 
 d Force = 0.1588031E+00[ 0.251E-01, 0.293E+00]  d Energy = 0.1588485E+00-0.453E-04
 d Force = 0.2761395E+01[ 0.797E+00, 0.473E+01]  d Ewald  = 0.2761858E+01-0.463E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0830: real time    0.2025


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0083

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.365121  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.966434 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5326: real time    0.6587
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36887.06 KBytes
  max/ min on nodes  :       4629.80       4594.22

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5980: real time   16.0213


--------------------------------------- Iteration   4802(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0703
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8056: real time    3.8059
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9317: real time    3.9650

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1510943E+00  (-0.6197928E-02)
 number of electron     895.9999941 magnetization 
 augmentation part      199.6295503 magnetization 

  free energy =  -0.143651617932E+04  energy without entropy=  -0.143645387065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4802(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0668
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6576: real time    3.6579
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7902: real time    3.8191

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1051908E-01  (-0.1112828E-01)
 number of electron     895.9999941 magnetization 
 augmentation part      199.6257669 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8010
  2.1167  2.1167  2.1515  2.1515  1.6425  1.6425  1.3953  1.3953  0.9368  0.9368
  0.7508  0.7508  0.9396  0.8252  0.8252  0.8385  0.7639  0.6062  0.6062  0.1650
  0.4228  0.4228  0.5025  0.5025  0.5356  0.4840  0.4840  0.2914  0.2914  0.3454
  0.3454  0.3140  0.4238  0.4238  0.3827  0.3827  0.3874  0.3694  0.3694

  free energy =  -0.143652669840E+04  energy without entropy=  -0.143646419932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4802(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0511: real time    0.1098
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4442: real time    3.4445
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5883: real time    3.6478

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4631422E-03  (-0.6130390E-03)
 number of electron     895.9999941 magnetization 
 augmentation part      199.6265275 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.3501  2.0193  2.0193  1.7486  1.7486  1.5433  1.3550  1.3550  1.1282  0.9356
  0.7853  0.7853  0.7197  0.7197  0.1386  0.5379  0.5379  0.6003  0.6003  0.4627
  0.4627  0.3836  0.3836  0.4939  0.4939  0.2948  0.2948  0.3511  0.3511  0.4501
  0.4501  0.3906  0.3906  0.4020  0.3599

  free energy =  -0.143652716155E+04  energy without entropy=  -0.143646491175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4802(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0639
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3346: real time    2.3348
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3978: real time    2.4260

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4254995E-04  (-0.7120597E-04)
 number of electron     895.9999941 magnetization 
 augmentation part      199.6265275 magnetization 

  free energy =  -0.143652720410E+04  energy without entropy=  -0.143646498386E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5576: real time    0.5578
    STRESS:  cpu time    0.2023: real time    0.2023
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17398.68205-16959.66539-16934.87418  -100.65235  -310.97353    48.25771
  Hartree  2388.39295  2788.36280  2756.38981  -126.02560  -350.55490   -10.03751
  E(xc)   -3989.44542 -3989.86154 -3989.57548    -1.70479     0.69519     0.13595
  Local    2709.34166  1875.69132  1885.96963   236.10178   672.55260   -37.49516
  n-local -2672.97743 -2672.97743 -2672.97743     0.00000     0.00000     0.00000
  augment  1408.82325  1408.82325  1408.82325     0.00000     0.00000     0.00000
  Kinetic 10505.53538 10492.61098 10496.46128     7.91259    -5.04834     3.52736
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.64315   -32.64749   -25.41460    15.63163     6.67104     4.38836
  in kB     -17.50546   -23.19141   -18.05347    11.10405     4.73883     3.11731
  external pressure =      -19.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -0.87 kB
  Total+kin.    -0.732      -0.538      -1.343      11.598       5.467       1.577


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.52720410 eV

  energy  without entropy=    -1436.46498386  energy(sigma->0) =    -1436.50646402
 
 d Force = 0.1620866E+00[ 0.268E-01, 0.297E+00]  d Energy = 0.1620829E+00 0.371E-05
 d Force = 0.4107568E+01[ 0.211E+01, 0.611E+01]  d Ewald  = 0.4108106E+01-0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1169


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.527204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.128517 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5362: real time    0.6790
    FEWALD:  cpu time    0.0089: real time    0.0093

 real space projection operators:
  total allocation   :      36890.44 KBytes
  max/ min on nodes  :       4630.36       4597.59

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.6651: real time   16.0579


--------------------------------------- Iteration   4803(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0879
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8276: real time    3.8279
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9533: real time    4.0058

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1476064E+00  (-0.6325651E-02)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6295014 magnetization 

  free energy =  -0.143667476798E+04  energy without entropy=  -0.143661771379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4803(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0708
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6581: real time    3.6600
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7965: real time    3.8234

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9986334E-02  (-0.1058746E-01)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6238727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.3301  2.0406  2.0406  1.7695  1.7695  1.6124  1.3438  1.3438  1.1236  0.9387
  0.9387  0.8501  0.8501  0.7049  0.7049  0.6135  0.6135  0.1454  0.4456  0.4456
  0.5137  0.5137  0.6132  0.2926  0.2926  0.3895  0.3895  0.3345  0.3345  0.4564
  0.4564  0.3715  0.3987  0.3987  0.4499  0.4499  0.4244

  free energy =  -0.143668475431E+04  energy without entropy=  -0.143662757677E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4803(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0868
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4697: real time    3.4721
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6048: real time    3.6542

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4479469E-03  (-0.5900769E-03)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6242698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8037
  2.3477  2.0544  2.0544  1.7751  1.7751  1.5560  1.3994  1.3994  1.2339  0.9925
  0.9366  0.9366  0.7487  0.7487  0.7416  0.6403  0.6403  0.1376  0.5959  0.5959
  0.5262  0.5262  0.4508  0.4508  0.3047  0.3047  0.4141  0.4141  0.3260  0.3260
  0.3187  0.3835  0.3835  0.4522  0.4522  0.3945  0.3945  0.4088

  free energy =  -0.143668520226E+04  energy without entropy=  -0.143662797581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4803(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0877
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1889: real time    2.1893
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2754: real time    2.3083

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4381454E-04  (-0.6179213E-04)
 number of electron     896.0000029 magnetization 
 augmentation part      199.6242698 magnetization 

  free energy =  -0.143668524607E+04  energy without entropy=  -0.143662808300E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5657: real time    0.5659
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0654: real time    0.0655
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17379.98602-16959.44130-16959.03542   -90.70715  -315.59652    51.49666
  Hartree  2399.85958  2789.47385  2738.51587  -120.26175  -355.50087    -9.09562
  E(xc)   -3989.43556 -3989.73322 -3989.67643    -1.85296     0.72499     0.05192
  Local    2679.01281  1873.86675  1927.36422   220.54895   682.25759   -41.65617
  n-local -2672.52995 -2672.52995 -2672.52995     0.00000     0.00000     0.00000
  augment  1408.92033  1408.92033  1408.92033     0.00000     0.00000     0.00000
  Kinetic 10504.98627 10492.16863 10496.31859     8.20988    -5.15931     3.47623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.80403   -32.90639   -25.75428    15.93696     6.72588     4.27301
  in kB     -17.61974   -23.37533   -18.29476    11.32095     4.77779     3.03537
  external pressure =      -19.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.05 kB
  Total+kin.    -0.675      -1.003      -1.475      11.720       5.630       1.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.68524607 eV

  energy  without entropy=    -1436.62808300  energy(sigma->0) =    -1436.66619172
 
 d Force = 0.1582058E+00[ 0.211E-01, 0.295E+00]  d Energy = 0.1580420E+00 0.164E-03
 d Force = 0.5240703E+01[ 0.320E+01, 0.728E+01]  d Ewald  = 0.5241308E+01-0.605E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.685246  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.286559 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5245: real time    0.6015
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36875.67 KBytes
  max/ min on nodes  :       4628.81       4594.08

    ORTHCH:  cpu time    0.2688: real time    0.2688
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.5870: real time   15.9573


--------------------------------------- Iteration   4804(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0676
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7604: real time    3.7608
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8899: real time    3.9182

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1377234E+00  (-0.5585322E-02)
 number of electron     896.0000122 magnetization 
 augmentation part      199.6268044 magnetization 

  free energy =  -0.143682292562E+04  energy without entropy=  -0.143677225757E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4804(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0711
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6788: real time    3.6791
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8088: real time    3.8444

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9207803E-02  (-0.9811306E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6252087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8055
  2.2336  1.9637  1.9637  1.7217  1.7217  1.2941  1.2941  1.2808  1.2522  1.2522
  0.8355  0.8355  0.7489  0.7489  0.6815  0.6815  0.6651  0.2004  0.4563  0.4563
  0.4816  0.4816  0.4946  0.3347  0.3347  0.3918  0.3918  0.4304  0.4304  0.3333
  0.3333  0.3368  0.3368  0.3988  0.3935

  free energy =  -0.143683213342E+04  energy without entropy=  -0.143678152121E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4804(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0560: real time    0.0836
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4193: real time    3.4196
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5681: real time    3.5966

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4161735E-03  (-0.5075683E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6242255 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.2431  1.9606  1.9606  1.8726  1.6509  1.3835  1.3348  1.3348  1.1724  1.1724
  0.8278  0.8278  0.8080  0.8080  0.7300  0.7300  0.6547  0.4438  0.4438  0.1856
  0.5292  0.5292  0.4557  0.4557  0.3850  0.3850  0.4661  0.4661  0.3192  0.3192
  0.3089  0.3454  0.3551  0.3923  0.3923  0.3948

  free energy =  -0.143683254960E+04  energy without entropy=  -0.143678198246E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4804(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0666
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2345: real time    2.2348
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3038: real time    2.3281

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3794214E-04  (-0.5721152E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.6242255 magnetization 

  free energy =  -0.143683258754E+04  energy without entropy=  -0.143678195565E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0357: real time    0.0357
    FORNL :  cpu time    0.5675: real time    0.5677
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0058
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17361.06490-16959.65649-16983.88973   -82.01807  -320.72610    53.85880
  Hartree  2411.51192  2790.11005  2720.12581  -114.89061  -360.59511    -9.09703
  E(xc)   -3989.44695 -3989.60432 -3989.78504    -1.98574     0.76037    -0.03736
  Local    2648.35920  1873.04677  1970.05437   206.54959   692.56981   -43.87858
  n-local -2672.21712 -2672.21712 -2672.21712     0.00000     0.00000     0.00000
  augment  1409.02257  1409.02257  1409.02257     0.00000     0.00000     0.00000
  Kinetic 10504.53958 10491.80235 10496.15556     8.40177    -5.16416     3.33966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.92718   -33.12766   -26.16505    16.05694     6.84480     4.18549
  in kB     -17.70723   -23.53250   -18.58656    11.40618     4.86226     2.97320
  external pressure =      -19.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.23 kB
  Total+kin.    -0.596      -1.479      -1.620      11.710       5.843       1.389


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83258754 eV

  energy  without entropy=    -1436.78195565  energy(sigma->0) =    -1436.81571024
 
 d Force = 0.1473034E+00[ 0.857E-02, 0.286E+00]  d Energy = 0.1473415E+00-0.381E-04
 d Force = 0.6148150E+01[ 0.406E+01, 0.824E+01]  d Ewald  = 0.6148786E+01-0.636E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1213


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.832588  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.433900 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5253: real time    0.6495
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36877.50 KBytes
  max/ min on nodes  :       4627.69       4592.81

    ORTHCH:  cpu time    0.2538: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5108: real time   15.8797


--------------------------------------- Iteration   4805(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0716
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.6891: real time    3.6895
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8165: real time    3.8516

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1204016E+00  (-0.5175824E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6296344 magnetization 

  free energy =  -0.143695295122E+04  energy without entropy=  -0.143691066084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4805(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0617
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6423: real time    3.6428
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7746: real time    3.8002

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9334291E-02  (-0.9921612E-02)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6257351 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8061
  2.2308  2.0289  2.0289  1.8333  1.8333  1.4505  1.4505  1.2495  1.1834  1.1834
  0.9764  0.9764  0.7634  0.7634  0.7122  0.7122  0.7052  0.5359  0.5359  0.1950
  0.5303  0.5303  0.4663  0.4663  0.2925  0.2925  0.3867  0.3867  0.4862  0.4535
  0.4535  0.3048  0.3412  0.3412  0.4083  0.4083  0.3572  0.3781

  free energy =  -0.143696228552E+04  energy without entropy=  -0.143691993691E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4805(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0834
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4006: real time    3.4010
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5487: real time    3.5801

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4201543E-03  (-0.5041387E-03)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6262817 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8082
  2.2318  2.0345  2.0345  1.8687  1.8687  1.4934  1.4934  1.2583  1.1981  1.1981
  0.9971  0.9971  0.6363  0.6363  0.7737  0.7737  0.7356  0.7207  0.7207  0.1985
  0.5292  0.5292  0.4668  0.4668  0.4006  0.4006  0.2972  0.2972  0.3708  0.3708
  0.4758  0.4758  0.3071  0.3606  0.3606  0.3509  0.3991  0.3991  0.3933

  free energy =  -0.143696270567E+04  energy without entropy=  -0.143692042287E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4805(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0746
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1525: real time    2.1528
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2326: real time    2.2555

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3945560E-04  (-0.4970386E-04)
 number of electron     896.0000151 magnetization 
 augmentation part      199.6262817 magnetization 

  free energy =  -0.143696274513E+04  energy without entropy=  -0.143692045965E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1993: real time    0.1994
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17342.07797-16960.15890-17009.19835   -74.68451  -326.35731    55.37211
  Hartree  2423.30923  2790.48228  2701.25094  -110.00541  -365.45930   -10.04408
  E(xc)   -3989.47889 -3989.47192 -3989.91089    -2.09389     0.80159    -0.13299
  Local    2617.55308  1872.90274  2013.74061   194.31662   703.09658   -44.17919
  n-local -2672.04396 -2672.04396 -2672.04396     0.00000     0.00000     0.00000
  augment  1409.13335  1409.13335  1409.13335     0.00000     0.00000     0.00000
  Kinetic 10504.25193 10491.55548 10496.05664     8.45898    -5.06623     3.12443
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.98471   -33.23239   -26.60312    15.99178     7.01532     4.14028
  in kB     -17.74809   -23.60690   -18.89775    11.35990     4.98339     2.94108
  external pressure =      -20.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -1.38 kB
  Total+kin.    -0.479      -1.903      -1.751      11.572       6.097       1.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.96274513 eV

  energy  without entropy=    -1436.92045965  energy(sigma->0) =    -1436.94864997
 
 d Force = 0.1301287E+00[-0.102E-01, 0.270E+00]  d Energy = 0.1301576E+00-0.289E-04
 d Force = 0.6823600E+01[ 0.469E+01, 0.896E+01]  d Ewald  = 0.6824256E+01-0.656E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1292


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.962745  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.564058 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5453: real time    0.6414
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4624.31       4590.70

    ORTHCH:  cpu time    0.2524: real time    0.2525
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3372: real time   15.6816


--------------------------------------- Iteration   4806(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0699
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7019: real time    3.7025
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0604
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8331: real time    3.8635

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.9609190E-01  (-0.5816210E-02)
 number of electron     896.0000014 magnetization 
 augmentation part      199.6337613 magnetization 

  free energy =  -0.143705879756E+04  energy without entropy=  -0.143702663842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4806(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0692
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6273: real time    3.6276
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0603
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.7659: real time    3.7915

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1013516E-01  (-0.1073935E-01)
 number of electron     896.0000014 magnetization 
 augmentation part      199.6269975 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.1832  1.9714  1.9714  1.7188  1.7188  1.3914  1.3914  1.0575  1.0575  1.0522
  1.0030  1.0030  0.7103  0.7103  0.7604  0.1529  0.6498  0.6498  0.4460  0.4460
  0.4352  0.4352  0.2787  0.3020  0.3020  0.4801  0.4801  0.4083  0.4083  0.4042
  0.4042  0.4556  0.3874  0.3874  0.3695  0.3695

  free energy =  -0.143706893273E+04  energy without entropy=  -0.143703693486E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4806(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0725
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.4167: real time    3.4171
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5577: real time    3.5849

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4401983E-03  (-0.5407782E-03)
 number of electron     896.0000014 magnetization 
 augmentation part      199.6289403 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7849
  2.2018  1.9686  1.9686  1.7177  1.7177  1.4134  1.4134  1.0577  1.0577  1.0006
  1.0006  0.7358  0.7358  0.9084  0.7937  0.7937  0.7898  0.1521  0.4373  0.4373
  0.4383  0.4383  0.2684  0.4851  0.4851  0.3162  0.3162  0.3926  0.3926  0.3483
  0.3483  0.4131  0.4131  0.4512  0.4512  0.3589  0.4223

  free energy =  -0.143706937293E+04  energy without entropy=  -0.143703731634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4806(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0658
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2648: real time    2.2651
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3294: real time    2.3590

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3762735E-04  (-0.5473946E-04)
 number of electron     896.0000014 magnetization 
 augmentation part      199.6289403 magnetization 

  free energy =  -0.143706941055E+04  energy without entropy=  -0.143703748441E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0359: real time    0.0360
    FORNL :  cpu time    0.5575: real time    0.5576
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17323.17681-16960.79244-17034.73163   -68.76986  -332.47450    56.06520
  Hartree  2435.21630  2790.49704  2681.90333  -105.62887  -370.34210   -11.72733
  E(xc)   -3989.53992 -3989.34981 -3990.05955    -2.17955     0.84860    -0.23152
  Local    2586.79129  1873.32874  2058.17360   183.89853   714.07499   -42.76884
  n-local -2672.05559 -2672.05559 -2672.05559     0.00000     0.00000     0.00000
  augment  1409.23133  1409.23133  1409.23133     0.00000     0.00000     0.00000
  Kinetic 10504.15329 10491.47630 10496.00506     8.40781    -4.88050     2.81893
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.01158   -33.29591   -27.16492    15.72806     7.22649     4.15645
  in kB     -17.76718   -23.65202   -19.29683    11.17256     5.13340     2.95257
  external pressure =      -20.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.54 kB
  Total+kin.    -0.349      -2.322      -1.940      11.299       6.382       1.276


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.06941055 eV

  energy  without entropy=    -1437.03748441  energy(sigma->0) =    -1437.05876851
 
 d Force = 0.1066709E+00[-0.356E-01, 0.249E+00]  d Energy = 0.1066654E+00 0.545E-05
 d Force = 0.7265330E+01[ 0.509E+01, 0.944E+01]  d Ewald  = 0.7265967E+01-0.637E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1078


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9987
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.069411  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.670723 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5388: real time    0.6124
    FEWALD:  cpu time    0.0081: real time    0.0082

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4622.62       4589.44

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.4616: real time   15.7306


--------------------------------------- Iteration   4807(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7951: real time    3.7955
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0025: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.9246: real time    3.9546

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.6539124E-01  (-0.7008256E-02)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6359690 magnetization 

  free energy =  -0.143713476417E+04  energy without entropy=  -0.143711540320E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4807(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0751
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6384: real time    3.6388
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7701: real time    3.8095

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1159285E-01  (-0.1220882E-01)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6336011 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7828
  2.1982  1.9465  1.9465  1.7101  1.7101  1.4281  1.4281  1.0345  1.0345  1.0439
  1.0439  1.0090  1.0090  0.8875  0.6479  0.6479  0.8254  0.1538  0.6322  0.6322
  0.4940  0.4940  0.4204  0.4204  0.2591  0.3983  0.3983  0.4918  0.4918  0.4785
  0.3117  0.3117  0.3481  0.3481  0.3831  0.3831  0.3503  0.3667  0.4105

  free energy =  -0.143714635702E+04  energy without entropy=  -0.143712683168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4807(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.1112
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4458: real time    3.4462
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0586: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5780: real time    3.6527

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5125101E-03  (-0.6037487E-03)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6338765 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7686
  2.0893  2.0464  2.0464  1.6250  1.1812  1.1812  1.0333  1.0333  0.9750  0.9750
  0.9669  0.9669  0.9468  0.6895  0.6895  0.6370  0.6370  0.5149  0.5149  0.4398
  0.4398  0.2286  0.2286  0.4957  0.4957  0.4215  0.4215  0.3303  0.3303  0.4055
  0.4055  0.4214  0.3566  0.3566  0.3738

  free energy =  -0.143714686953E+04  energy without entropy=  -0.143712755256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4807(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0714
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3683: real time    2.3685
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4319: real time    2.4677

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4280598E-04  (-0.5939709E-04)
 number of electron     895.9999780 magnetization 
 augmentation part      199.6338765 magnetization 

  free energy =  -0.143714691234E+04  energy without entropy=  -0.143712755696E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5680: real time    0.5683
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17304.50735-16961.40188-17060.27136   -64.30328  -339.05303    55.96278
  Hartree  2447.20324  2790.41036  2662.82940  -101.67775  -375.21790   -14.11349
  E(xc)   -3989.61803 -3989.23542 -3990.22033    -2.23998     0.90031    -0.33342
  Local    2556.31335  1873.99033  2102.47584   175.22218   725.46102   -39.74184
  n-local -2672.24798 -2672.24798 -2672.24798     0.00000     0.00000     0.00000
  augment  1409.34303  1409.34303  1409.34303     0.00000     0.00000     0.00000
  Kinetic 10504.24260 10491.60559 10496.02557     8.25139    -4.61286     2.43760
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.90262   -33.16745   -27.69730    15.25256     7.47754     4.21162
  in kB     -17.68978   -23.56077   -19.67501    10.83478     5.31173     2.99176
  external pressure =      -20.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -1.61 kB
  Total+kin.    -0.134      -2.621      -2.085      10.884       6.697       1.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.14691234 eV

  energy  without entropy=    -1437.12755696  energy(sigma->0) =    -1437.14046055
 
 d Force = 0.7753823E-01[-0.661E-01, 0.221E+00]  d Energy = 0.7750178E-01 0.364E-04
 d Force = 0.7478725E+01[ 0.526E+01, 0.970E+01]  d Ewald  = 0.7479341E+01-0.616E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0832: real time    0.1363


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.146912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.748225 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5391: real time    0.6421
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36859.92 KBytes
  max/ min on nodes  :       4618.41       4591.97

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6846: real time   16.0913


--------------------------------------- Iteration   4808(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0706
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7949: real time    3.7954
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9243: real time    3.9550

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3147797E-01  (-0.7184421E-02)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6445474 magnetization 

  free energy =  -0.143717834750E+04  energy without entropy=  -0.143717351919E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4808(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0513: real time    0.1412
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6389: real time    3.6392
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7855: real time    3.8773

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1148503E-01  (-0.1217543E-01)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6421196 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7769
  2.0600  2.0600  2.0289  1.5397  1.5397  1.1023  1.1023  1.1118  1.1118  0.9670
  0.9670  0.7582  0.7582  0.9325  0.9325  0.7711  0.7711  0.5564  0.5564  0.4567
  0.4567  0.2344  0.2344  0.5269  0.4437  0.4437  0.4333  0.4333  0.3933  0.3933
  0.3464  0.3681  0.3681  0.4165  0.4007  0.3839  0.3839

  free energy =  -0.143718983253E+04  energy without entropy=  -0.143718483005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4808(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0796
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4340: real time    3.4344
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5640: real time    3.6077

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.5063614E-03  (-0.6188162E-03)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6405493 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.0632  2.0632  2.0043  1.6271  1.6271  1.1197  1.1197  1.0137  1.0137  1.0458
  1.0458  0.7769  0.7769  0.9203  0.9203  0.8285  0.8285  0.6139  0.6139  0.2438
  0.2438  0.4567  0.4567  0.4827  0.4827  0.5262  0.4124  0.4124  0.4247  0.4247
  0.3467  0.3467  0.3885  0.3885  0.3820  0.3820  0.4021  0.4021

  free energy =  -0.143719033890E+04  energy without entropy=  -0.143718555962E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4808(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0859
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3878: real time    2.3880
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4532: real time    2.5150

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.4003818E-04  (-0.6502600E-04)
 number of electron     895.9999601 magnetization 
 augmentation part      199.6405493 magnetization 

  free energy =  -0.143719037893E+04  energy without entropy=  -0.143718557542E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0629: real time    0.0630
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0635: real time    0.0673
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17286.20626-16961.83683-17085.61136   -61.28155  -346.05742    55.08264
  Hartree  2459.19144  2790.38671  2643.52654   -98.25752  -379.75364   -17.20013
  E(xc)   -3989.72709 -3989.14486 -3990.40370    -2.27107     0.95305    -0.44219
  Local    2526.33646  1874.54805  2146.95799   168.41412   736.82686   -35.12675
  n-local -2672.61985 -2672.61985 -2672.61985     0.00000     0.00000     0.00000
  augment  1409.45231  1409.45231  1409.45231     0.00000     0.00000     0.00000
  Kinetic 10504.47714 10491.93220 10496.08496     8.03371    -4.28402     1.99870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.72734   -32.91376   -28.24460    14.63769     7.68483     4.31227
  in kB     -17.56527   -23.38056   -20.06378    10.39800     5.45898     3.06326
  external pressure =      -20.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -1.65 kB
  Total+kin.     0.114      -2.839      -2.221      10.383       6.982       1.267


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.19037893 eV

  energy  without entropy=    -1437.18557542  energy(sigma->0) =    -1437.18877776
 
 d Force = 0.4334854E-01[-0.102E+00, 0.189E+00]  d Energy = 0.4346660E-01-0.118E-03
 d Force = 0.7473070E+01[ 0.521E+01, 0.973E+01]  d Ewald  = 0.7473618E+01-0.548E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1801


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.190379  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.791692 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5332: real time    0.6835
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4623.05       4589.44

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.6806: real time   16.2645


--------------------------------------- Iteration   4809(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.0730
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7823: real time    3.7826
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9120: real time    3.9453

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7981375E-02  (-0.7550459E-02)
 number of electron     895.9999515 magnetization 
 augmentation part      199.6521958 magnetization 

  free energy =  -0.143718235752E+04  energy without entropy=  -0.143719315140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4809(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0709
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.5910: real time    3.5914
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7205: real time    3.7564

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1185678E-01  (-0.1250946E-01)
 number of electron     895.9999515 magnetization 
 augmentation part      199.6483093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.1074  2.0066  2.0066  1.7677  1.7677  1.1384  1.1384  1.0989  1.0989  0.9918
  0.9918  0.7294  0.7294  0.7195  0.7195  0.7853  0.6649  0.5256  0.5256  0.1942
  0.4276  0.4276  0.5167  0.4859  0.4859  0.3290  0.3290  0.4261  0.4261  0.3114
  0.3765  0.3765  0.4293  0.3437  0.3808

  free energy =  -0.143719421430E+04  energy without entropy=  -0.143720493853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4809(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4590: real time    3.4594
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5886: real time    3.6231

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5348129E-03  (-0.6747209E-03)
 number of electron     895.9999515 magnetization 
 augmentation part      199.6498471 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.1220  2.0105  2.0105  1.7918  1.7918  1.2200  1.2200  1.0820  1.0820  1.0124
  1.0124  0.7547  0.7547  0.7444  0.7444  0.7611  0.6447  0.6447  0.5285  0.5285
  0.1957  0.4324  0.4324  0.3302  0.3302  0.5158  0.4453  0.4453  0.4553  0.4310
  0.4310  0.3680  0.3680  0.3180  0.3433  0.3780

  free energy =  -0.143719474911E+04  energy without entropy=  -0.143720541517E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4809(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0824: real time    0.1148
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.4778: real time    2.4780
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5875: real time    2.6188

 eigenvalue-minimisations  :  1056
 total energy-change (2. order) :-0.4001418E-04  (-0.8399470E-04)
 number of electron     895.9999515 magnetization 
 augmentation part      199.6498471 magnetization 

  free energy =  -0.143719478913E+04  energy without entropy=  -0.143720541822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5575: real time    0.5577
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0634: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.39971-16961.95809-17110.56006   -59.67164  -353.44288    53.43260
  Hartree  2470.86671  2790.65401  2624.34500   -95.32096  -384.20183   -21.26375
  E(xc)   -3989.87625 -3989.08457 -3990.62290    -2.27353     1.00518    -0.55197
  Local    2497.28766  1874.63594  2191.06149   163.35184   748.38117   -28.64341
  n-local -2673.16074 -2673.16074 -2673.16074     0.00000     0.00000     0.00000
  augment  1409.52181  1409.52181  1409.52181     0.00000     0.00000     0.00000
  Kinetic 10504.85240 10492.43620 10496.21843     7.79236    -3.89814     1.51076
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.53961   -32.58692   -28.82845    13.87806     7.84350     4.48422
  in kB     -17.43191   -23.14838   -20.47853     9.85840     5.57170     3.18540
  external pressure =      -20.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -1.67 kB
  Total+kin.     0.356      -3.007      -2.371       9.792       7.233       1.327


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.19478913 eV

  energy  without entropy=    -1437.20541822  energy(sigma->0) =    -1437.19833216
 
 d Force = 0.4374031E-02[-0.143E+00, 0.151E+00]  d Energy = 0.4410195E-02-0.362E-04
 d Force = 0.7263008E+01[ 0.497E+01, 0.956E+01]  d Ewald  = 0.7263459E+01-0.451E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0877: real time    0.1526


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.194789  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.796102 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5548: real time    0.6987
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4623.75       4586.77

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.7901: real time   16.1947


--------------------------------------- Iteration   4810(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0844
    SETDIJ:  cpu time    0.0254: real time    0.0267
     EDDAV:  cpu time    3.8451: real time    3.8455
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9756: real time    4.0201

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.5011361E-01  (-0.6947818E-02)
 number of electron     895.9999502 magnetization 
 augmentation part      199.6609812 magnetization 

  free energy =  -0.143714463550E+04  energy without entropy=  -0.143717007012E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4810(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0731
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6383: real time    3.6386
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7696: real time    3.8065

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1111395E-01  (-0.1177354E-01)
 number of electron     895.9999502 magnetization 
 augmentation part      199.6562031 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7909
  2.0555  2.0218  2.0218  1.7656  1.7656  1.2554  1.2554  1.0498  1.0498  1.0831
  1.0831  0.8884  0.8884  0.6813  0.6813  0.8069  0.7098  0.7098  0.5537  0.5537
  0.2061  0.4302  0.4302  0.4991  0.4991  0.5111  0.3395  0.3395  0.4215  0.4215
  0.4349  0.4349  0.3151  0.3504  0.3504  0.3532  0.4222  0.4133

  free energy =  -0.143715574945E+04  energy without entropy=  -0.143718138356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4810(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4229: real time    3.4233
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5530: real time    3.5860

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4537982E-03  (-0.6018497E-03)
 number of electron     895.9999502 magnetization 
 augmentation part      199.6576054 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7879
  2.0067  1.9939  1.8963  1.8963  1.8038  1.3108  1.3108  0.9883  0.9883  1.0474
  1.0474  1.1017  0.8571  0.8571  0.7801  0.7801  0.6640  0.6640  0.5712  0.5712
  0.2041  0.4294  0.4294  0.3161  0.3161  0.5238  0.5238  0.3728  0.3728  0.3126
  0.4290  0.4290  0.3587  0.3819  0.3819  0.4294  0.4294  0.4929  0.4598

  free energy =  -0.143715620325E+04  energy without entropy=  -0.143718165081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4810(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0733
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3717: real time    2.3721
       DOS:  cpu time    0.0020: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.4459: real time    2.4737

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.3052316E-04  (-0.6243714E-04)
 number of electron     895.9999502 magnetization 
 augmentation part      199.6576054 magnetization 

  free energy =  -0.143715623377E+04  energy without entropy=  -0.143718178130E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5553: real time    0.5556
    STRESS:  cpu time    0.1973: real time    0.1973
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0404: real time    0.0446
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17251.20156-16961.64327-17134.94136   -59.41428  -361.15609    51.00903
  Hartree  2482.55446  2790.40354  2605.31080   -93.00252  -388.28578   -25.78805
  E(xc)   -3990.05324 -3989.05300 -3990.87244    -2.25148     1.05612    -0.66262
  Local    2468.84700  1874.81725  2234.47282   160.08105   759.80198   -20.86873
  n-local -2673.89839 -2673.89839 -2673.89839     0.00000     0.00000     0.00000
  augment  1409.55307  1409.55307  1409.55307     0.00000     0.00000     0.00000
  Kinetic 10505.41530 10493.18440 10496.54738     7.56748    -3.48261     0.99515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.41484   -32.26788   -29.45959    12.98024     7.93362     4.68478
  in kB     -17.34328   -22.92175   -20.92686     9.22062     5.63571     3.32787
  external pressure =      -20.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -1.73 kB
  Total+kin.     0.537      -3.176      -2.545       9.119       7.434       1.412


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.15623377 eV

  energy  without entropy=    -1437.18178130  energy(sigma->0) =    -1437.16474961
 
 d Force =-0.3869255E-01[-0.188E+00, 0.110E+00]  d Energy =-0.3855536E-01-0.137E-03
 d Force = 0.6867481E+01[ 0.454E+01, 0.920E+01]  d Ewald  = 0.6867845E+01-0.364E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1551


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.156234  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.757546 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5452: real time    0.6853
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36849.66 KBytes
  max/ min on nodes  :       4624.45       4582.83

    ORTHCH:  cpu time    0.2598: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7123: real time   16.1854


--------------------------------------- Iteration   4811(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0407: real time    0.1860
    SETDIJ:  cpu time    0.0253: real time    0.0266
     EDDAV:  cpu time    3.8223: real time    3.8228
       DOS:  cpu time    0.0023: real time    0.0029
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9525: real time    4.1011

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.9529021E-01  (-0.5425094E-02)
 number of electron     895.9999509 magnetization 
 augmentation part      199.6701720 magnetization 

  free energy =  -0.143706091304E+04  energy without entropy=  -0.143709800070E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4811(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0848
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6504: real time    3.6507
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0633: real time    0.0634
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8342

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9956982E-02  (-0.1070999E-01)
 number of electron     895.9999509 magnetization 
 augmentation part      199.6690727 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.1174  2.1174  2.0033  1.7807  1.7807  1.2054  1.2054  1.0120  1.0120  1.0857
  1.0857  1.0300  0.7528  0.7528  0.6511  0.6511  0.5637  0.5637  0.2193  0.4274
  0.4274  0.4819  0.4819  0.2745  0.2745  0.5373  0.5373  0.3851  0.3851  0.4214
  0.4214  0.4671  0.3827  0.3827  0.3724  0.4092

  free energy =  -0.143707087002E+04  energy without entropy=  -0.143710942186E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4811(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0711
    SETDIJ:  cpu time    0.0302: real time    0.0303
     EDDAV:  cpu time    3.4710: real time    3.4712
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6105: real time    3.6422

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3615678E-03  (-0.6541931E-03)
 number of electron     895.9999509 magnetization 
 augmentation part      199.6677435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7908
  2.2723  1.9819  1.9819  1.8641  1.5314  1.5314  1.2602  1.0181  1.0181  1.0671
  1.0671  0.9562  0.7644  0.7644  0.6558  0.6558  0.1555  0.5771  0.5771  0.4284
  0.4284  0.5196  0.5196  0.2673  0.5364  0.5112  0.5112  0.3612  0.3612  0.3908
  0.3908  0.3598  0.3598  0.4031  0.4031  0.4042  0.4042

  free energy =  -0.143707123159E+04  energy without entropy=  -0.143710853366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4811(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0686
    SETDIJ:  cpu time    0.0262: real time    0.0266
     EDDAV:  cpu time    2.4483: real time    2.4486
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5229: real time    2.5457

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.2868337E-04  (-0.7513568E-04)
 number of electron     895.9999509 magnetization 
 augmentation part      199.6677435 magnetization 

  free energy =  -0.143707126027E+04  energy without entropy=  -0.143710890768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0581
    FORLOC:  cpu time    0.0381: real time    0.0381
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0636: real time    0.0638
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17234.71144-16960.79055-17158.59566   -60.42901  -369.13606    47.79593
  Hartree  2494.07702  2790.87125  2587.07164   -90.93214  -392.34586   -30.92899
  E(xc)   -3990.25059 -3989.05189 -3991.13326    -2.20272     1.10358    -0.77079
  Local    2441.49285  1873.93747  2276.60702   158.15380   771.42450   -11.64301
  n-local -2674.76913 -2674.76913 -2674.76913     0.00000     0.00000     0.00000
  augment  1409.58535  1409.58535  1409.58535     0.00000     0.00000     0.00000
  Kinetic 10506.10559 10494.12352 10496.97066     7.37362    -3.07199     0.46833
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.10181   -31.72546   -29.89487    11.96355     7.97417     4.92146
  in kB     -17.12092   -22.53644   -21.23606     8.49840     5.66452     3.49600
  external pressure =      -20.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -1.64 kB
  Total+kin.     0.834      -3.174      -2.578       8.377       7.599       1.533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.07126027 eV

  energy  without entropy=    -1437.10890768  energy(sigma->0) =    -1437.08380941
 
 d Force =-0.8485056E-01[-0.235E+00, 0.653E-01]  d Energy =-0.8497350E-01 0.123E-03
 d Force = 0.6311431E+01[ 0.396E+01, 0.867E+01]  d Ewald  = 0.6311659E+01-0.228E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1283


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0011
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.071260  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.672573 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5467: real time    0.6420
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4623.19       4580.44

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.8551: real time   16.3293


--------------------------------------- Iteration   4812(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.1109
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7778: real time    3.7781
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9079: real time    3.9805

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1419606E+00  (-0.4237063E-02)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6841487 magnetization 

  free energy =  -0.143692927100E+04  energy without entropy=  -0.143697495795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4812(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0815
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6618: real time    3.6621
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time    3.8014: real time    3.8384

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8465645E-02  (-0.9215481E-02)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6815198 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.3311  2.0135  2.0135  1.8784  1.5517  1.5517  1.1984  1.0371  1.0371  1.0947
  1.0947  0.8326  0.8326  0.7703  0.7703  0.7573  0.6663  0.6663  0.1640  0.5386
  0.5386  0.4285  0.4285  0.4862  0.4862  0.2675  0.2809  0.3678  0.3678  0.5276
  0.4993  0.4993  0.3994  0.3994  0.3450  0.4013  0.4013  0.3980  0.3980

  free energy =  -0.143693773664E+04  energy without entropy=  -0.143698292858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4812(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0695
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3836: real time    3.3839
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5135: real time    3.5483

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3178647E-03  (-0.4840900E-03)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6815618 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7773
  2.2668  2.0842  2.0842  1.7399  1.3387  1.3387  1.1358  1.1358  0.9846  0.9846
  0.8202  0.8202  0.6742  0.6742  0.6142  0.6142  0.5250  0.5250  0.6335  0.4233
  0.4233  0.2333  0.3546  0.3546  0.4340  0.4340  0.4851  0.3253  0.3494  0.3494
  0.3759  0.3759  0.4646  0.4363  0.3921

  free energy =  -0.143693805451E+04  energy without entropy=  -0.143698313881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4812(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0861
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2372: real time    2.2374
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.3017: real time    2.3516

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3454847E-04  (-0.5390330E-04)
 number of electron     895.9999497 magnetization 
 augmentation part      199.6815618 magnetization 

  free energy =  -0.143693808906E+04  energy without entropy=  -0.143698306781E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0407: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17219.01396-16959.32355-17181.37990   -62.61713  -377.31986    43.76626
  Hartree  2505.03931  2791.48051  2569.44377   -89.32717  -395.81147   -36.73216
  E(xc)   -3990.46337 -3989.07872 -3991.41335    -2.13078     1.14818    -0.86984
  Local    2415.64184  1872.40364  2317.43152   157.71001   782.54932    -0.84098
  n-local -2675.80747 -2675.80747 -2675.80747     0.00000     0.00000     0.00000
  augment  1409.61497  1409.61497  1409.61497     0.00000     0.00000     0.00000
  Kinetic 10506.92902 10495.25461 10497.55766     7.23103    -2.69275    -0.06204
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.69113   -31.08748   -30.18427    10.86596     7.87342     5.26123
  in kB     -16.82919   -22.08325   -21.44164     7.71873     5.59295     3.73736
  external pressure =      -20.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -1.47 kB
  Total+kin.     1.184      -3.087      -2.509       7.595       7.660       1.740


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.93808906 eV

  energy  without entropy=    -1436.98306781  energy(sigma->0) =    -1436.95308197
 
 d Force =-0.1329242E+00[-0.284E+00, 0.186E-01]  d Energy =-0.1331712E+00 0.247E-03
 d Force = 0.5619374E+01[ 0.325E+01, 0.799E+01]  d Ewald  = 0.5619494E+01-0.120E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.938089  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.539402 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5511: real time    0.6577
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4627.55       4578.75

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4942: real time   15.9118


--------------------------------------- Iteration   4813(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0709
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8310: real time    3.8314
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9621: real time    3.9924

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1900367E+00  (-0.4456252E-02)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6980368 magnetization 

  free energy =  -0.143674801781E+04  energy without entropy=  -0.143679409986E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4813(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0791
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6866: real time    3.6870
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8171: real time    3.8606

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8673452E-02  (-0.9359155E-02)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6942617 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7766
  2.3459  2.0416  2.0416  1.7569  1.3274  1.3274  1.2014  1.2014  1.0284  1.0284
  0.8576  0.8576  0.7354  0.7354  0.6405  0.6405  0.5276  0.5276  0.5715  0.5715
  0.4372  0.4372  0.5254  0.5254  0.3614  0.3614  0.4320  0.4320  0.2906  0.2906
  0.3134  0.4580  0.3784  0.3784  0.3673  0.3673  0.4128

  free energy =  -0.143675669126E+04  energy without entropy=  -0.143680301019E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4813(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0788
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3383: real time    3.3385
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4825: real time    3.5116

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3476085E-03  (-0.4828398E-03)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6954058 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7738
  2.3828  2.0442  2.0442  1.7680  1.3247  1.3247  1.2043  1.2043  1.0400  1.0400
  0.8422  0.8422  0.7891  0.7891  0.6468  0.6468  0.5290  0.5290  0.6023  0.4907
  0.4907  0.4891  0.4891  0.4033  0.4033  0.3743  0.3743  0.2799  0.2976  0.2976
  0.5074  0.4985  0.4985  0.3770  0.3770  0.4265  0.3687  0.3687

  free energy =  -0.143675703887E+04  energy without entropy=  -0.143680346174E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4813(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0685
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1627: real time    2.1630
       DOS:  cpu time    0.0019: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    2.2357: real time    2.2608

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2041290E-04  (-0.4960318E-04)
 number of electron     895.9999519 magnetization 
 augmentation part      199.6954058 magnetization 

  free energy =  -0.143675705928E+04  energy without entropy=  -0.143680349536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5639: real time    0.5642
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0655: real time    0.0657
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17204.17645-16957.19488-17203.16604   -65.86485  -385.64140    38.88284
  Hartree  2516.11656  2792.26674  2552.38818   -87.95381  -399.28981   -42.98773
  E(xc)   -3990.69944 -3989.14124 -3991.70787    -2.03501     1.18735    -0.96016
  Local    2390.63076  1870.12696  2356.84810   158.39325   793.79873    11.24792
  n-local -2676.94852 -2676.94852 -2676.94852     0.00000     0.00000     0.00000
  augment  1409.62985  1409.62985  1409.62985     0.00000     0.00000     0.00000
  Kinetic 10507.91228 10496.52953 10498.26345     7.13304    -2.36144    -0.57247
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.16644   -30.36304   -30.32433     9.67262     7.69344     5.61039
  in kB     -16.45647   -21.56863   -21.54113     6.87102     5.46510     3.98539
  external pressure =      -19.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.22 kB
  Total+kin.     1.597      -2.916      -2.339       6.763       7.658       1.972


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.75705928 eV

  energy  without entropy=    -1436.80349536  energy(sigma->0) =    -1436.77253797
 
 d Force =-0.1809495E+00[-0.333E+00,-0.293E-01]  d Energy =-0.1810298E+00 0.803E-04
 d Force = 0.4820419E+01[ 0.243E+01, 0.721E+01]  d Ewald  = 0.4820396E+01 0.230E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1149


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.757059  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.358372 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5333: real time    0.6896
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36850.50 KBytes
  max/ min on nodes  :       4626.42       4576.08

    ORTHCH:  cpu time    0.2586: real time    0.2586
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.4622: real time   15.8562


--------------------------------------- Iteration   4814(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7434: real time    3.7438
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8718: real time    3.9039

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2353868E+00  (-0.4701974E-02)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7117511 magnetization 

  free energy =  -0.143652165206E+04  energy without entropy=  -0.143656392527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4814(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0859
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.6524: real time    3.6527
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7969: real time    3.8313

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8314595E-02  (-0.8882834E-02)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7096028 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.2619  2.0518  2.0518  1.6294  1.2461  1.2461  1.0631  1.0631  1.0119  1.0119
  0.5961  0.5961  0.7761  0.7267  0.7267  0.6231  0.6231  0.4925  0.4925  0.2056
  0.4011  0.4011  0.5615  0.5615  0.2696  0.4699  0.4699  0.4849  0.3736  0.3736
  0.4253  0.4253  0.3400  0.3778  0.3778

  free energy =  -0.143652996665E+04  energy without entropy=  -0.143657224609E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4814(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0742
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4417: real time    3.4420
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5717: real time    3.6100

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3834782E-03  (-0.4851340E-03)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7109340 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  2.2369  2.0532  2.0532  1.6136  1.2670  1.2670  1.0736  1.0736  0.9723  0.9723
  0.7868  0.7868  0.7304  0.7304  0.7723  0.6031  0.6031  0.4850  0.4850  0.1787
  0.5807  0.5807  0.3860  0.3860  0.4803  0.4803  0.2813  0.2813  0.4054  0.4054
  0.4770  0.3633  0.3633  0.3701  0.3701  0.3859

  free energy =  -0.143653035013E+04  energy without entropy=  -0.143657263600E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4814(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.1017
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2735: real time    2.2738
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3451: real time    2.4029

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1333463E-04  (-0.5154668E-04)
 number of electron     895.9999591 magnetization 
 augmentation part      199.7109340 magnetization 

  free energy =  -0.143653036347E+04  energy without entropy=  -0.143657257379E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5601: real time    0.5603
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17190.24538-16954.39288-17223.84560   -70.04863  -394.03650    33.10178
  Hartree  2526.83525  2793.52838  2536.14672   -86.96386  -402.58568   -49.75792
  E(xc)   -3990.95146 -3989.24293 -3992.00851    -1.91884     1.21913    -1.03650
  Local    2366.98209  1866.76828  2394.52695   160.25375   804.94370    24.73621
  n-local -2678.20457 -2678.20457 -2678.20457     0.00000     0.00000     0.00000
  augment  1409.61882  1409.61882  1409.61882     0.00000     0.00000     0.00000
  Kinetic 10509.04275 10497.94931 10499.06594     7.08681    -2.10229    -1.07763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.55398   -29.60707   -30.33174     8.40924     7.43837     5.96595
  in kB     -16.02140   -21.03162   -21.54640     5.97357     5.28391     4.23796
  external pressure =      -19.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.91 kB
  Total+kin.     2.056      -2.694      -2.086       5.898       7.593       2.232


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.53036347 eV

  energy  without entropy=    -1436.57257379  energy(sigma->0) =    -1436.54443358
 
 d Force =-0.2263745E+00[-0.378E+00,-0.751E-01]  d Energy =-0.2266958E+00 0.321E-03
 d Force = 0.3946072E+01[ 0.155E+01, 0.634E+01]  d Ewald  = 0.3945964E+01 0.108E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.530363  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.131676 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5288: real time    0.6181
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36838.12 KBytes
  max/ min on nodes  :       4626.70       4571.58

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5879: real time   15.9469


--------------------------------------- Iteration   4815(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0678
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.8060: real time    3.8063
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9340: real time    3.9645

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2762661E+00  (-0.4651449E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.7275997 magnetization 

  free energy =  -0.143625408407E+04  energy without entropy=  -0.143628716244E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4815(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0847
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6467: real time    3.6470
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8275

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8000478E-02  (-0.8607833E-02)
 number of electron     895.9999802 magnetization 
 augmentation part      199.7260607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7620
  2.2556  2.0424  2.0424  1.6820  1.3764  1.3764  1.0623  1.0623  1.0549  0.9374
  0.9374  0.8984  0.7311  0.7311  0.7266  0.6169  0.6169  0.4830  0.4830  0.5243
  0.5243  0.2228  0.4033  0.4033  0.5313  0.5313  0.4669  0.4669  0.4802  0.2901
  0.3295  0.3295  0.3930  0.3930  0.3762  0.3762  0.3980  0.3980

  free energy =  -0.143626208455E+04  energy without entropy=  -0.143629520396E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4815(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0611: real time    0.0808
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3718: real time    3.3721
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5274: real time    3.5482

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3258408E-03  (-0.4132389E-03)
 number of electron     895.9999802 magnetization 
 augmentation part      199.7262595 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7640
  2.2626  2.0386  2.0386  1.6715  1.3962  1.3962  1.1390  1.1390  1.0980  0.8906
  0.8906  0.8668  0.8064  0.8064  0.7132  0.7132  0.7014  0.4648  0.4648  0.5376
  0.5376  0.2157  0.5563  0.5563  0.3760  0.3760  0.4189  0.4189  0.4564  0.4564
  0.2905  0.3398  0.3398  0.3955  0.3955  0.4473  0.3941  0.3941  0.3956

  free energy =  -0.143626241039E+04  energy without entropy=  -0.143629566408E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4815(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0734
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1224: real time    2.1227
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1856: real time    2.2234

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.2861032E-04  (-0.4241289E-04)
 number of electron     895.9999802 magnetization 
 augmentation part      199.7262595 magnetization 

  free energy =  -0.143626243900E+04  energy without entropy=  -0.143629565549E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0364: real time    0.0363
    FORNL :  cpu time    0.5663: real time    0.5665
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17177.24439-16950.93811-17243.32699   -75.03698  -402.44482    26.37675
  Hartree  2537.11817  2795.14359  2520.83254   -86.18952  -405.41673   -56.91522
  E(xc)   -3991.21259 -3989.37781 -3992.30638    -1.78393     1.24401    -1.09276
  Local    2344.77669  1862.45103  2430.22094   163.01822   815.63332    39.48681
  n-local -2679.53598 -2679.53598 -2679.53598     0.00000     0.00000     0.00000
  augment  1409.58537  1409.58537  1409.58537     0.00000     0.00000     0.00000
  Kinetic 10510.32209 10499.49493 10499.91201     7.06449    -1.91861    -1.57091
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.82211   -28.80845   -30.24997     7.07228     7.09716     6.28467
  in kB     -15.50152   -20.46432   -21.48831     5.02385     5.04153     4.46437
  external pressure =      -19.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -0.54 kB
  Total+kin.     2.585      -2.410      -1.784       4.995       7.454       2.493


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.26243900 eV

  energy  without entropy=    -1436.29565549  energy(sigma->0) =    -1436.27351116
 
 d Force =-0.2673028E+00[-0.418E+00,-0.117E+00]  d Energy =-0.2679245E+00 0.622E-03
 d Force = 0.3025621E+01[ 0.631E+00, 0.542E+01]  d Ewald  = 0.3025410E+01 0.211E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0840: real time    0.1181


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.262439  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.863752 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5253: real time    0.6381
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36828.70 KBytes
  max/ min on nodes  :       4628.39       4569.05

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.3841: real time   15.7319


--------------------------------------- Iteration   4816(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0788
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7911: real time    3.7914
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    3.9177: real time    3.9623

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3113644E+00  (-0.4891082E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7448013 magnetization 

  free energy =  -0.143595104600E+04  energy without entropy=  -0.143597150404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4816(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0874
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7042: real time    3.7074
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8343: real time    3.8886

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8198038E-02  (-0.8828323E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7454455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7605
  2.1966  2.0461  2.0461  1.7811  1.3051  1.1652  1.1652  0.9772  0.9457  0.9457
  0.8517  0.8517  0.7099  0.7099  0.6016  0.6016  0.6194  0.6194  0.3576  0.3576
  0.5342  0.5342  0.2580  0.2580  0.4602  0.4602  0.4203  0.4203  0.3812  0.3812
  0.4196  0.4196  0.3763  0.3763  0.4125  0.4125

  free energy =  -0.143595924404E+04  energy without entropy=  -0.143597960793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4816(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0672
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4373: real time    3.4377
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5785: real time    3.6002

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3095446E-03  (-0.4605942E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7447932 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7688
  2.1394  2.1394  2.1048  1.8804  1.2858  1.1522  1.1522  0.9984  0.9984  0.9733
  0.7695  0.7695  0.8672  0.8672  0.6010  0.6010  0.6066  0.6066  0.6333  0.6333
  0.3536  0.3536  0.5172  0.5172  0.2628  0.2628  0.3814  0.3814  0.4334  0.4334
  0.3835  0.3835  0.4434  0.3983  0.3983  0.3667  0.3957

  free energy =  -0.143595955358E+04  energy without entropy=  -0.143598008487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4816(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0656
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2282: real time    2.2284
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3007: real time    2.3211

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1866004E-04  (-0.4918010E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.7447932 magnetization 

  free energy =  -0.143595957224E+04  energy without entropy=  -0.143598014788E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5630: real time    0.5632
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0009
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17165.17676-16946.88798-17261.53465   -80.69270  -410.81018    18.66346
  Hartree  2546.87583  2797.31925  2506.79938   -85.63049  -408.04081   -64.48133
  E(xc)   -3991.46628 -3989.52588 -3992.58704    -1.63761     1.26118    -1.12254
  Local    2324.16700  1857.10976  2463.55166   166.59031   826.09635    55.56858
  n-local -2680.92228 -2680.92228 -2680.92228     0.00000     0.00000     0.00000
  augment  1409.58388  1409.58388  1409.58388     0.00000     0.00000     0.00000
  Kinetic 10511.74533 10501.14376 10500.79066     7.06549    -1.82031    -2.04559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.82476   -27.81097   -29.94987     5.69500     6.68623     6.58258
  in kB     -14.79304   -19.75575   -21.27514     4.04549     4.74962     4.67599
  external pressure =      -18.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -0.00 kB
  Total+kin.     3.289      -1.951      -1.343       4.077       7.250       2.769


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.95957224 eV

  energy  without entropy=    -1435.98014788  energy(sigma->0) =    -1435.96643079
 
 d Force =-0.3020730E+00[-0.451E+00,-0.153E+00]  d Energy =-0.3028668E+00 0.794E-03
 d Force = 0.2090503E+01[-0.298E+00, 0.448E+01]  d Ewald  = 0.2090213E+01 0.290E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1216


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0038
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.959572  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.560885 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5307: real time    0.6501
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36836.30 KBytes
  max/ min on nodes  :       4631.06       4570.17

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.5863: real time   15.9521


--------------------------------------- Iteration   4817(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0789
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8511: real time    3.8514
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9777: real time    4.0194

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.3393532E+00  (-0.5499635E-02)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7641463 magnetization 

  free energy =  -0.143562020036E+04  energy without entropy=  -0.143562542723E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4817(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0674
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6828: real time    3.6831
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8206: real time    3.8456

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9367372E-02  (-0.1003503E-01)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7609089 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7752
  2.1448  2.1448  2.1243  1.8916  1.3118  1.3118  1.1836  1.1836  1.1964  0.9180
  0.9180  0.9620  0.7293  0.7293  0.5799  0.5799  0.7113  0.6717  0.6717  0.6112
  0.6112  0.2045  0.3715  0.3715  0.5386  0.5386  0.3907  0.3907  0.2666  0.4162
  0.4162  0.3594  0.3594  0.4013  0.4013  0.4265  0.4265  0.3827  0.3827

  free energy =  -0.143562956773E+04  energy without entropy=  -0.143563478282E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4817(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0776
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4525: real time    3.4528
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5957: real time    3.6254

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.4097105E-03  (-0.5416306E-03)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7609859 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1478  2.0949  2.0949  1.4484  1.4484  1.2193  1.2193  1.0745  1.0745  0.8917
  0.8917  0.9780  0.6967  0.6967  0.7504  0.6570  0.6570  0.3786  0.3786  0.5953
  0.4641  0.4641  0.5212  0.5212  0.2532  0.2532  0.3596  0.3596  0.4135  0.4135
  0.4411  0.4411  0.3476  0.3740  0.4213

  free energy =  -0.143562997744E+04  energy without entropy=  -0.143563530085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4817(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0786
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.2559: real time    2.2561
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3345: real time    2.3625

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1924622E-04  (-0.6335025E-04)
 number of electron     896.0000082 magnetization 
 augmentation part      199.7609859 magnetization 

  free energy =  -0.143562999669E+04  energy without entropy=  -0.143563515720E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5610: real time    0.5612
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17154.02435-16942.33630-17278.40799   -86.87733  -419.08263     9.92480
  Hartree  2556.51994  2799.26496  2493.73408   -85.43082  -410.39104   -72.24394
  E(xc)   -3991.72344 -3989.70545 -3992.85601    -1.47753     1.26332    -1.12794
  Local    2304.54475  1851.46293  2494.58148   171.02950   836.23853    72.73472
  n-local -2682.26136 -2682.26136 -2682.26136     0.00000     0.00000     0.00000
  augment  1409.54626  1409.54626  1409.54626     0.00000     0.00000     0.00000
  Kinetic 10513.22745 10502.84872 10501.58933     7.07187    -1.77345    -2.46644
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.80223   -26.81171   -29.70568     4.31569     6.25472     6.82120
  in kB     -14.06668   -19.04592   -21.10168     3.06569     4.44309     4.84550
  external pressure =      -18.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      0.53 kB
  Total+kin.     3.998      -1.453      -0.962       3.168       7.011       3.037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.62999669 eV

  energy  without entropy=    -1435.63515720  energy(sigma->0) =    -1435.63171686
 
 d Force =-0.3292006E+00[-0.476E+00,-0.182E+00]  d Energy =-0.3295756E+00 0.375E-03
 d Force = 0.1169543E+01[-0.121E+01, 0.355E+01]  d Ewald  = 0.1169232E+01 0.311E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1160


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.629997  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.231309 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5344: real time    0.6217
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36838.41 KBytes
  max/ min on nodes  :       4636.55       4569.75

    ORTHCH:  cpu time    0.2588: real time    0.2589
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.007
     LOOP+:  cpu time   15.6779: real time   15.9834


--------------------------------------- Iteration   4818(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8210: real time    3.8213
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9491: real time    3.9777

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3577941E+00  (-0.7099378E-02)
 number of electron     896.0000046 magnetization 
 augmentation part      199.7763521 magnetization 

  free energy =  -0.143527218337E+04  energy without entropy=  -0.143526020569E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4818(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0703
    SETDIJ:  cpu time    0.0254: real time    0.0283
     EDDAV:  cpu time    3.6472: real time    3.6490
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8173

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1041776E-01  (-0.1114975E-01)
 number of electron     896.0000046 magnetization 
 augmentation part      199.7776887 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.1817  2.0947  2.0947  1.4782  1.4782  1.4644  1.4644  1.0672  1.0672  1.0216
  1.0216  0.9792  0.7339  0.7339  0.6869  0.6869  0.6232  0.6232  0.3816  0.3816
  0.6099  0.2656  0.2656  0.4438  0.4438  0.5313  0.5313  0.4613  0.4613  0.3556
  0.3556  0.3474  0.3770  0.3770  0.4358  0.4358  0.4672

  free energy =  -0.143528260114E+04  energy without entropy=  -0.143527065968E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4818(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.1012
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.5677: real time    3.5681
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7102: real time    3.7643

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.4980619E-03  (-0.6510821E-03)
 number of electron     896.0000046 magnetization 
 augmentation part      199.7761091 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  2.1692  2.0987  2.0987  1.5520  1.5520  1.4685  1.4685  1.0653  1.0653  1.0947
  0.8319  0.8319  0.9426  0.9426  0.7543  0.7097  0.7097  0.6258  0.6258  0.3784
  0.3784  0.5403  0.5403  0.4685  0.4685  0.2669  0.2669  0.4560  0.4560  0.3648
  0.3648  0.4446  0.4446  0.3379  0.3761  0.3761  0.3953  0.3953

  free energy =  -0.143528309920E+04  energy without entropy=  -0.143527123535E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4818(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0339: real time    0.0678
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3586: real time    2.3588
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4197: real time    2.4542

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2314717E-04  (-0.7489493E-04)
 number of electron     896.0000046 magnetization 
 augmentation part      199.7761091 magnetization 

  free energy =  -0.143528312234E+04  energy without entropy=  -0.143527122411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0083: real time    0.0083
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17143.74859-16937.41072-17293.89934   -93.45316  -427.21883     0.13882
  Hartree  2565.95537  2801.26798  2481.41373   -85.18664  -412.51953   -80.32821
  E(xc)   -3991.98118 -3989.91846 -3993.11119    -1.30277     1.24245    -1.10867
  Local    2285.94071  1845.32972  2523.55354   175.86510   845.99523    91.06619
  n-local -2683.53570 -2683.53570 -2683.53570     0.00000     0.00000     0.00000
  augment  1409.44512  1409.44512  1409.44512     0.00000     0.00000     0.00000
  Kinetic 10514.73737 10504.60010 10502.28509     7.02488    -1.73189    -2.83271
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.81839   -25.85343   -29.48023     2.94740     5.76743     6.93542
  in kB     -13.36780   -18.36520   -20.94153     2.09371     4.09694     4.92663
  external pressure =      -17.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      1.04 kB
  Total+kin.     4.671      -0.947      -0.617       2.275       6.710       3.252


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.28312234 eV

  energy  without entropy=    -1435.27122411  energy(sigma->0) =    -1435.27915627
 
 d Force =-0.3464672E+00[-0.490E+00,-0.203E+00]  d Energy =-0.3468743E+00 0.407E-03
 d Force = 0.2908016E+00[-0.207E+01, 0.265E+01]  d Ewald  = 0.2904967E+00 0.305E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.1162


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.283122  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.884435 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5324: real time    0.6199
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4634.30       4568.77

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.8686: real time   16.2213


--------------------------------------- Iteration   4819(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0743
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8596: real time    3.8600
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9864: real time    4.0236

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3634965E+00  (-0.7995851E-02)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7886288 magnetization 

  free energy =  -0.143491960268E+04  energy without entropy=  -0.143488952770E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4819(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0771: real time    0.1045
    SETDIJ:  cpu time    0.0260: real time    0.0264
     EDDAV:  cpu time    3.6014: real time    3.6018
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7728: real time    3.8018

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9783677E-02  (-0.1054807E-01)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7892241 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8200
  2.2223  2.2223  2.0784  1.6662  1.4035  1.4035  1.4321  1.4321  1.0659  1.0659
  1.2022  0.7747  0.7747  0.6135  0.6135  0.6571  0.6571  0.5360  0.5360  0.4435
  0.4435  0.3713  0.3713  0.4229  0.4229  0.2922  0.3289  0.3289  0.4433  0.4433
  0.4046  0.4046  0.3900  0.3900  0.4427

  free energy =  -0.143492938635E+04  energy without entropy=  -0.143489891251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4819(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0748
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.5152: real time    3.5154
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0591
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.6563: real time    3.6849

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3972764E-03  (-0.6372818E-03)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7910631 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8182
  2.2410  2.2410  2.0798  1.7464  1.4105  1.4105  1.4064  1.4064  1.1058  1.1058
  1.2017  0.7727  0.7727  0.6483  0.6483  0.6343  0.6343  0.5613  0.5613  0.4977
  0.4977  0.4354  0.4354  0.3634  0.3634  0.4067  0.4067  0.3171  0.3171  0.3668
  0.3668  0.3665  0.4298  0.4298  0.4329  0.4329

  free energy =  -0.143492978363E+04  energy without entropy=  -0.143489950435E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4819(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.1104
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3357: real time    2.3381
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4018: real time    2.4762

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.2185224E-04  (-0.7676828E-04)
 number of electron     895.9999974 magnetization 
 augmentation part      199.7910631 magnetization 

  free energy =  -0.143492980548E+04  energy without entropy=  -0.143489947003E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.29407-16932.26776-17307.97257  -100.28257  -435.18161   -10.69591
  Hartree  2574.88175  2803.53369  2470.55770   -85.03769  -414.17039   -88.85206
  E(xc)   -3992.22774 -3990.14612 -3993.33555    -1.11767     1.19756    -1.06079
  Local    2268.64396  1838.70767  2549.65785   181.10234   855.06115   110.71516
  n-local -2684.71757 -2684.71757 -2684.71757     0.00000     0.00000     0.00000
  augment  1409.34046  1409.34046  1409.34046     0.00000     0.00000     0.00000
  Kinetic 10516.25208 10506.33580 10502.84062     6.89157    -1.67363    -3.13773
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.75262   -24.84531   -29.26054     1.55598     5.23309     6.96868
  in kB     -12.61072   -17.64907   -20.78546     1.10530     3.71737     4.95026
  external pressure =      -17.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      1.58 kB
  Total+kin.     5.396      -0.366      -0.300       1.369       6.350       3.444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.92980548 eV

  energy  without entropy=    -1434.89947003  energy(sigma->0) =    -1434.91969366
 
 d Force =-0.3524960E+00[-0.493E+00,-0.212E+00]  d Energy =-0.3533169E+00 0.821E-03
 d Force =-0.5241186E+00[-0.286E+01, 0.181E+01]  d Ewald  =-0.5243393E+00 0.221E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1068


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0045
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.929805  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.531118 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5385: real time    0.6262
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36846.84 KBytes
  max/ min on nodes  :       4632.47       4570.03

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.7757: real time   16.1108


--------------------------------------- Iteration   4820(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0697
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.8638: real time    3.8641
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9903: real time    4.0234

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.3592891E+00  (-0.8140185E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8030779 magnetization 

  free energy =  -0.143457049452E+04  energy without entropy=  -0.143452077081E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4820(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.0892
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6281: real time    3.6285
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7757: real time    3.8129

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1001461E-01  (-0.1066772E-01)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8009751 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8124
  2.2447  2.2447  2.0648  1.7308  1.4682  1.4682  1.3208  1.3208  1.1924  1.1924
  1.2981  0.7942  0.7942  0.7898  0.6768  0.6768  0.6110  0.6110  0.3853  0.3853
  0.4338  0.4338  0.5058  0.5058  0.2620  0.5391  0.5391  0.4364  0.4364  0.3519
  0.3519  0.4198  0.4198  0.3574  0.3628  0.3862  0.4291  0.4291

  free energy =  -0.143458050913E+04  energy without entropy=  -0.143453110051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4820(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0659
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4732: real time    3.4735
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6126: real time    3.6341

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4200360E-03  (-0.6448990E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8016709 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2411  2.2411  2.0549  1.7642  1.7642  1.2523  1.2523  1.3218  1.3218  1.2285
  1.2285  0.7715  0.7715  0.8290  0.8290  0.6107  0.6107  0.6513  0.6513  0.5136
  0.5136  0.3751  0.3751  0.4376  0.4376  0.2629  0.3815  0.3815  0.4436  0.4436
  0.4124  0.4124  0.4445  0.4445  0.3985  0.3985  0.3550  0.3675  0.3675

  free energy =  -0.143458092916E+04  energy without entropy=  -0.143453170063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4820(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0666
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.4194: real time    2.4196
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4821: real time    2.5136

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.3089866E-04  (-0.7519769E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8016709 magnetization 

  free energy =  -0.143458096006E+04  energy without entropy=  -0.143453165529E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5636: real time    0.5639
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.58869-16927.08805-17320.60022  -107.23152  -442.93773   -22.55655
  Hartree  2583.08803  2805.86841  2460.92297   -85.18805  -415.34791   -97.47660
  E(xc)   -3992.44840 -3990.37728 -3993.52466    -0.92358     1.12617    -0.98622
  Local    2252.78151  1831.93343  2573.03517   186.90416   863.44255   131.22125
  n-local -2685.72333 -2685.72333 -2685.72333     0.00000     0.00000     0.00000
  augment  1409.23764  1409.23764  1409.23764     0.00000     0.00000     0.00000
  Kinetic 10517.68680 10508.02300 10503.24123     6.63991    -1.58024    -3.35588
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.59792   -23.75767   -29.04267     0.20094     4.70283     6.84599
  in kB     -11.79047   -16.87645   -20.63070     0.14274     3.34070     4.86310
  external pressure =      -16.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.16 kB
  Total+kin.     6.180       0.307      -0.010       0.489       5.967       3.560


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.58096006 eV

  energy  without entropy=    -1434.53165529  energy(sigma->0) =    -1434.56452514
 
 d Force =-0.3479758E+00[-0.486E+00,-0.210E+00]  d Energy =-0.3488454E+00 0.870E-03
 d Force =-0.1257597E+01[-0.357E+01, 0.106E+01]  d Ewald  =-0.1257691E+01 0.940E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1129


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0044
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.580960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.182273 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5446: real time    0.7039
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36857.67 KBytes
  max/ min on nodes  :       4636.55       4571.44

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.007
     LOOP+:  cpu time   15.8374: real time   16.2160


--------------------------------------- Iteration   4821(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0746
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8079: real time    3.8082
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9356: real time    3.9729

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.3429951E+00  (-0.6719095E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8139953 magnetization 

  free energy =  -0.143423793402E+04  energy without entropy=  -0.143416992941E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4821(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1275: real time    0.1851
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6727: real time    3.6731
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8936: real time    3.9523

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8487817E-02  (-0.9110132E-02)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8136535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8145
  2.2748  2.2748  2.1265  1.8574  1.7903  1.3127  1.3127  1.1829  0.9867  0.9867
  0.9174  0.9174  0.7948  0.7948  0.6540  0.6540  0.4096  0.4096  0.5498  0.5498
  0.6267  0.2600  0.4090  0.4090  0.4710  0.4710  0.3739  0.3739  0.4776  0.4776
  0.3224  0.3224  0.3937  0.3937  0.3749  0.4097

  free energy =  -0.143424642184E+04  energy without entropy=  -0.143417846498E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4821(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0714
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4207: real time    3.4210
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5624: real time    3.5869

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3778984E-03  (-0.5252817E-03)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8132294 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.2819  2.2819  2.1314  1.8819  1.7928  1.3771  1.3771  1.1178  1.0098  1.0098
  0.9290  0.9290  0.9214  0.7073  0.7073  0.6603  0.6603  0.3872  0.3872  0.4350
  0.4350  0.5175  0.5175  0.5553  0.5553  0.2489  0.4856  0.4856  0.3353  0.3353
  0.4693  0.4019  0.4019  0.3317  0.3657  0.3821  0.4123

  free energy =  -0.143424679974E+04  energy without entropy=  -0.143417890957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4821(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0922
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2217: real time    2.2219
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2869: real time    2.3416

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.3420982E-04  (-0.5792398E-04)
 number of electron     895.9999906 magnetization 
 augmentation part      199.8132294 magnetization 

  free energy =  -0.143424683395E+04  energy without entropy=  -0.143417898366E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5702: real time    0.5705
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.55451-16922.07050-17331.75561  -114.17061  -450.45462   -35.38963
  Hartree  2591.07430  2807.71384  2452.51554   -85.19943  -416.30634  -106.18719
  E(xc)   -3992.64361 -3990.60960 -3993.67461    -0.71918     1.02482    -0.88100
  Local    2237.71505  1825.73768  2593.58977   192.68133   871.36293   152.53518
  n-local -2686.50564 -2686.50564 -2686.50564     0.00000     0.00000     0.00000
  augment  1409.13850  1409.13850  1409.13850     0.00000     0.00000     0.00000
  Kinetic 10519.02852 10509.60039 10503.46320     6.24723    -1.41925    -3.50181
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.37887   -22.62681   -28.86032    -1.16066     4.20753     6.57555
  in kB     -10.92451   -16.07314   -20.50117    -0.82448     2.98885     4.67099
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =      2.76 kB
  Total+kin.     7.010       1.046       0.228      -0.399       5.580       3.604


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.24683395 eV

  energy  without entropy=    -1434.17898366  energy(sigma->0) =    -1434.22421719
 
 d Force =-0.3335554E+00[-0.469E+00,-0.198E+00]  d Energy =-0.3341261E+00 0.571E-03
 d Force =-0.1896225E+01[-0.419E+01, 0.393E+00]  d Ewald  =-0.1896159E+01-0.657E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1151


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0029

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.246834  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.848147 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5410: real time    0.6527
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4637.81       4570.73

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.006
     LOOP+:  cpu time   15.6574: real time   16.0556


--------------------------------------- Iteration   4822(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0841
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7801: real time    3.7805
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0599: real time    0.0600
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.9126: real time    3.9553

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.3175951E+00  (-0.5689307E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.8214504 magnetization 

  free energy =  -0.143392920462E+04  energy without entropy=  -0.143384387585E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4822(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0730
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6827: real time    3.6830
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8245: real time    3.8511

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7088734E-02  (-0.7750246E-02)
 number of electron     895.9999980 magnetization 
 augmentation part      199.8191299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2347  2.2347  2.1374  1.9480  1.9480  1.2947  1.2947  1.2335  1.0403  1.0403
  0.9472  0.9472  0.9395  0.7746  0.7746  0.6923  0.6923  0.5988  0.5988  0.4037
  0.4037  0.5259  0.5259  0.4357  0.4357  0.3537  0.3537  0.5037  0.5037  0.5012
  0.3011  0.3011  0.3045  0.4263  0.4263  0.3373  0.3910  0.4213  0.4117

  free energy =  -0.143393629335E+04  energy without entropy=  -0.143385095643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4822(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0731
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4571: real time    3.4574
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5884: real time    3.6259

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3261179E-03  (-0.4357786E-03)
 number of electron     895.9999980 magnetization 
 augmentation part      199.8209876 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8117
  2.2708  2.2708  1.9260  1.9260  1.5243  1.5243  1.2265  1.1198  1.1198  1.0305
  0.8239  0.8239  0.7180  0.7180  0.6838  0.6838  0.5812  0.5812  0.3740  0.3740
  0.4361  0.4361  0.4688  0.4688  0.2824  0.5151  0.3891  0.3891  0.3287  0.3643
  0.3643  0.4159  0.4159  0.4166  0.4166

  free energy =  -0.143393661947E+04  energy without entropy=  -0.143385133850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4822(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0694
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.1716: real time    2.1718
       DOS:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2355: real time    2.2695

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2536580E-04  (-0.4832317E-04)
 number of electron     895.9999980 magnetization 
 augmentation part      199.8209876 magnetization 

  free energy =  -0.143393664483E+04  energy without entropy=  -0.143385130768E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5695: real time    0.5698
    STRESS:  cpu time    0.2040: real time    0.2040
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17110.11047-16917.42659-17341.41011  -120.97435  -457.70204   -49.10914
  Hartree  2598.92762  2809.24983  2445.52331   -85.27066  -417.41010  -114.77321
  E(xc)   -3992.81065 -3990.83688 -3993.78847    -0.50494     0.88665    -0.75381
  Local    2223.22560  1820.13655  2611.10897   198.58230   879.15201   174.32994
  n-local -2687.04140 -2687.04140 -2687.04140     0.00000     0.00000     0.00000
  augment  1409.03131  1409.03131  1409.03131     0.00000     0.00000     0.00000
  Kinetic 10520.25052 10511.03034 10503.52271     5.69877    -1.18153    -3.57572
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.15894   -21.48832   -28.68517    -2.46888     3.74499     6.11806
  in kB     -10.05792   -15.26440   -20.37674    -1.75379     2.66029     4.34602
  external pressure =      -15.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =      3.37 kB
  Total+kin.     7.843       1.822       0.433      -1.257       5.189       3.545


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.93664483 eV

  energy  without entropy=    -1433.85130768  energy(sigma->0) =    -1433.90819912
 
 d Force =-0.3096743E+00[-0.442E+00,-0.177E+00]  d Energy =-0.3101891E+00 0.515E-03
 d Force =-0.2433985E+01[-0.470E+01,-0.170E+00]  d Ewald  =-0.2433691E+01-0.293E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1426


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0039
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0051

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.936645  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.537957 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5432: real time    0.6724
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36855.84 KBytes
  max/ min on nodes  :       4637.11       4569.89

    ORTHCH:  cpu time    0.2582: real time    0.2582
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.5428: real time   15.9354


--------------------------------------- Iteration   4823(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0408: real time    0.0731
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8207: real time    3.8212
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9507: real time    3.9843

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.2857832E+00  (-0.5144913E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.8263264 magnetization 

  free energy =  -0.143365083630E+04  energy without entropy=  -0.143354971449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4823(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0705
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6698: real time    3.6701
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8346

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6838283E-02  (-0.7516066E-02)
 number of electron     896.0000062 magnetization 
 augmentation part      199.8238893 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8163
  2.2477  2.2477  1.9402  1.9402  1.5612  1.5612  1.1668  1.1668  1.1541  1.1541
  0.9561  0.9561  0.8637  0.8637  0.6989  0.6989  0.5943  0.5943  0.4214  0.4214
  0.5173  0.5173  0.4437  0.4437  0.4740  0.4740  0.4364  0.4364  0.3291  0.3291
  0.3230  0.3230  0.3785  0.3785  0.4005  0.4005  0.3890

  free energy =  -0.143365767459E+04  energy without entropy=  -0.143355652096E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4823(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0943
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3269: real time    3.3275
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4569: real time    3.5171

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3058275E-03  (-0.4437395E-03)
 number of electron     896.0000062 magnetization 
 augmentation part      199.8256486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8137
  2.2508  2.2508  1.9237  1.9237  1.5908  1.5908  1.1986  1.1284  1.1284  1.1222
  1.0018  1.0018  0.9048  0.9048  0.7445  0.7445  0.5910  0.5910  0.5485  0.5485
  0.4388  0.4388  0.3575  0.3575  0.2631  0.4575  0.4575  0.4082  0.4082  0.3241
  0.4697  0.4447  0.4447  0.4184  0.4184  0.3553  0.3837  0.3837

  free energy =  -0.143365798041E+04  energy without entropy=  -0.143355681004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4823(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0691
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2096: real time    2.2098
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2735: real time    2.3066

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2610857E-04  (-0.4927856E-04)
 number of electron     896.0000062 magnetization 
 augmentation part      199.8256486 magnetization 

  free energy =  -0.143365800652E+04  energy without entropy=  -0.143355678538E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5632: real time    0.5635
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0406: real time    0.0406
    MIXING:  cpu time    0.0078: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17103.17628-16913.37257-17349.53006  -127.52402  -464.64962   -63.59684
  Hartree  2606.34871  2810.42505  2439.44643   -85.40382  -418.25937  -123.46658
  E(xc)   -3992.94616 -3991.05475 -3993.87616    -0.28092     0.71404    -0.60617
  Local    2209.53894  1815.36993  2626.00583   204.49539   886.35042   196.76849
  n-local -2687.32727 -2687.32727 -2687.32727     0.00000     0.00000     0.00000
  augment  1408.91533  1408.91533  1408.91533     0.00000     0.00000     0.00000
  Kinetic 10521.29972 10512.23450 10503.47361     4.99262    -0.88958    -3.56264
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.97850   -20.44126   -28.52377    -3.72076     3.26588     5.53625
  in kB      -9.21938   -14.52062   -20.26210    -2.64307     2.31995     3.93272
  external pressure =      -14.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      3.94 kB
  Total+kin.     8.654       2.561       0.601      -2.083       4.760       3.420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.65800652 eV

  energy  without entropy=    -1433.55678538  energy(sigma->0) =    -1433.62426614
 
 d Force =-0.2780963E+00[-0.409E+00,-0.147E+00]  d Energy =-0.2786383E+00 0.542E-03
 d Force =-0.2868873E+01[-0.511E+01,-0.630E+00]  d Ewald  =-0.2868336E+01-0.538E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1198


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0035
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.658007  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.259319 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5346: real time    0.6618
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36858.52 KBytes
  max/ min on nodes  :       4638.38       4571.02

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4404: real time   15.8557


--------------------------------------- Iteration   4824(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0955
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.8093: real time    3.8096
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9419: real time    3.9954

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.2495564E+00  (-0.5165585E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.8285387 magnetization 

  free energy =  -0.143340842399E+04  energy without entropy=  -0.143329299752E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4824(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0748
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6753: real time    3.6756
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8059: real time    3.8449

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6865121E-02  (-0.7505798E-02)
 number of electron     896.0000155 magnetization 
 augmentation part      199.8283937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8303
  2.3372  2.3372  1.8605  1.7501  1.7501  1.3465  1.3465  1.0051  1.0051  1.1066
  1.1066  0.8653  0.8653  0.9385  0.7018  0.7018  0.4931  0.4931  0.4090  0.4090
  0.4716  0.4716  0.5286  0.5286  0.2663  0.4646  0.4646  0.3767  0.3767  0.3834
  0.3834  0.3546  0.3546  0.3834  0.4250

  free energy =  -0.143341528911E+04  energy without entropy=  -0.143330006289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4824(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0712
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3873: real time    3.3876
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0638: real time    0.0640
    MIXING:  cpu time    0.0078: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time    3.5225: real time    3.5619

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3509530E-03  (-0.4518692E-03)
 number of electron     896.0000155 magnetization 
 augmentation part      199.8283846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8307
  2.3376  2.3376  1.8648  1.7388  1.7388  1.3603  1.3603  1.1827  1.1827  1.0745
  1.0745  0.8668  0.8668  0.7710  0.7710  0.8412  0.5729  0.5729  0.4900  0.4900
  0.4194  0.4194  0.2633  0.3770  0.3770  0.4528  0.4528  0.4859  0.3983  0.3983
  0.4572  0.3796  0.3796  0.4239  0.3558  0.3681

  free energy =  -0.143341564007E+04  energy without entropy=  -0.143330038636E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4824(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0687
    SETDIJ:  cpu time    0.0257: real time    0.0268
     EDDAV:  cpu time    2.1804: real time    2.1805
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2445: real time    2.2783

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2098526E-04  (-0.5525959E-04)
 number of electron     896.0000155 magnetization 
 augmentation part      199.8283846 magnetization 

  free energy =  -0.143341566105E+04  energy without entropy=  -0.143330048027E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5636: real time    0.5638
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0651: real time    0.0653
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.67921-16910.11795-17356.07618  -133.70754  -471.26376   -78.70555
  Hartree  2613.42586  2810.80482  2435.13972   -85.53196  -418.64180  -132.13675
  E(xc)   -3993.05245 -3991.26584 -3993.93481    -0.05037     0.51192    -0.44193
  Local    2196.54364  1812.14090  2637.40864   210.26523   892.70700   219.57955
  n-local -2687.37338 -2687.37338 -2687.37338     0.00000     0.00000     0.00000
  augment  1408.79305  1408.79305  1408.79305     0.00000     0.00000     0.00000
  Kinetic 10522.17055 10513.23804 10503.31203     4.16460    -0.57190    -3.48837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.80343   -19.41184   -28.36241    -4.86004     2.74146     4.80694
  in kB      -8.38466   -13.78936   -20.14747    -3.45237     1.94742     3.41465
  external pressure =      -14.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      4.51 kB
  Total+kin.     9.469       3.310       0.742      -2.841       4.273       3.209


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.41566105 eV

  energy  without entropy=    -1433.30048027  energy(sigma->0) =    -1433.37726746
 
 d Force =-0.2417315E+00[-0.372E+00,-0.112E+00]  d Energy =-0.2423455E+00 0.614E-03
 d Force =-0.3206455E+01[-0.542E+01,-0.990E+00]  d Ewald  =-0.3205654E+01-0.801E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1289


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.415661  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.016974 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5383: real time    0.6303
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4639.50       4569.61

    ORTHCH:  cpu time    0.2615: real time    0.2615
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4874: real time   15.9307


--------------------------------------- Iteration   4825(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0794
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7485: real time    3.7489
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8787: real time    3.9176

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2113779E+00  (-0.5669024E-02)
 number of electron     896.0000242 magnetization 
 augmentation part      199.8295517 magnetization 

  free energy =  -0.143320426212E+04  energy without entropy=  -0.143307678184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4825(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0730: real time    0.1184
    SETDIJ:  cpu time    0.0250: real time    0.0253
     EDDAV:  cpu time    3.6833: real time    3.6837
       DOS:  cpu time    0.0019: real time    0.0027
    CHARGE:  cpu time    0.0591: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8500: real time    3.8990

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7129325E-02  (-0.7814325E-02)
 number of electron     896.0000242 magnetization 
 augmentation part      199.8284728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8298
  2.3411  2.3411  1.8676  1.8009  1.8009  1.4291  1.4291  1.2524  1.2524  1.0263
  1.0263  0.9281  0.9281  0.9279  0.7688  0.7688  0.6308  0.6308  0.4201  0.4201
  0.4523  0.4523  0.5160  0.5160  0.4045  0.4045  0.4758  0.4758  0.2923  0.2923
  0.5044  0.3974  0.3974  0.3565  0.3665  0.3885  0.4269  0.4213

  free energy =  -0.143321139145E+04  energy without entropy=  -0.143308395124E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4825(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0885
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.3531: real time    3.3537
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4851: real time    3.5376

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3362850E-03  (-0.4807627E-03)
 number of electron     896.0000242 magnetization 
 augmentation part      199.8284398 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8296
  2.3419  2.3419  1.9018  1.8240  1.8240  1.3795  1.3795  1.3384  1.3384  1.1468
  0.9350  0.9350  0.9704  0.9704  0.7792  0.7792  0.6732  0.6732  0.5166  0.5166
  0.4224  0.4224  0.5294  0.5294  0.4329  0.4329  0.3659  0.3659  0.3018  0.3018
  0.4546  0.4546  0.4654  0.3956  0.3956  0.3564  0.3564  0.3875  0.4204

  free energy =  -0.143321172773E+04  energy without entropy=  -0.143308425125E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4825(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.1229
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2452: real time    2.2454
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3091: real time    2.3963

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3091848E-04  (-0.5982285E-04)
 number of electron     896.0000242 magnetization 
 augmentation part      199.8284398 magnetization 

  free energy =  -0.143321175865E+04  energy without entropy=  -0.143308435142E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17090.56341-16907.86051-17360.99581  -139.42152  -477.50676   -94.26422
  Hartree  2620.08502  2810.52126  2432.04658   -85.54343  -418.64810  -140.64448
  E(xc)   -3993.12721 -3991.46545 -3993.96772     0.18785     0.28377    -0.27111
  Local    2184.21607  1810.48594  2645.78408   215.63679   898.36334   242.42803
  n-local -2687.24550 -2687.24550 -2687.24550     0.00000     0.00000     0.00000
  augment  1408.68810  1408.68810  1408.68810     0.00000     0.00000     0.00000
  Kinetic 10522.85694 10514.06102 10503.13812     3.23046    -0.25965    -3.31496
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.72146   -18.44662   -28.18363    -5.90986     2.23260     3.93326
  in kB      -7.61608   -13.10370   -20.02047    -4.19812     1.58594     2.79402
  external pressure =      -13.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      5.04 kB
  Total+kin.    10.228       4.031       0.871      -3.548       3.776       2.905


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.21175865 eV

  energy  without entropy=    -1433.08435142  energy(sigma->0) =    -1433.16928957
 
 d Force =-0.2033566E+00[-0.333E+00,-0.738E-01]  d Energy =-0.2039024E+00 0.546E-03
 d Force =-0.3454596E+01[-0.565E+01,-0.126E+01]  d Ewald  =-0.3453537E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0867: real time    0.1239


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0111

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.211759  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.813071 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5327: real time    0.7445
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4639.36       4574.95

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.4839: real time   16.0233


--------------------------------------- Iteration   4826(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0980
    SETDIJ:  cpu time    0.0255: real time    0.0285
     EDDAV:  cpu time    3.8002: real time    3.8005
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9305: real time    3.9915

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1740614E+00  (-0.6335885E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.8290302 magnetization 

  free energy =  -0.143303766634E+04  energy without entropy=  -0.143289964066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4826(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0982
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6738: real time    3.6741
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8040: real time    3.8673

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7502136E-02  (-0.8195477E-02)
 number of electron     896.0000330 magnetization 
 augmentation part      199.8266659 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8253
  2.2838  2.2838  1.8561  1.8561  1.8198  1.3623  1.3623  1.2162  1.2162  0.8683
  0.8683  0.9908  0.9206  0.9206  0.7150  0.7150  0.6723  0.4273  0.4273  0.4701
  0.4701  0.5186  0.5186  0.3997  0.3997  0.4467  0.4467  0.4013  0.4013  0.3236
  0.3236  0.3711  0.3711  0.3457  0.3606  0.3606

  free energy =  -0.143304516848E+04  energy without entropy=  -0.143290693984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4826(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1221
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4149: real time    3.4157
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5935: real time    3.6311

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3507350E-03  (-0.4913171E-03)
 number of electron     896.0000330 magnetization 
 augmentation part      199.8272955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.2533  2.2533  2.1152  1.8971  1.7216  1.3780  1.3780  1.1806  1.1806  0.8293
  0.8293  0.9196  0.9196  0.8555  0.8555  0.7361  0.7361  0.4253  0.4253  0.5438
  0.5438  0.4701  0.4701  0.4001  0.4001  0.4884  0.4884  0.2885  0.4008  0.4008
  0.3220  0.3386  0.3386  0.4433  0.3798  0.3798  0.3696

  free energy =  -0.143304551921E+04  energy without entropy=  -0.143290769621E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4826(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0714
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1757: real time    2.1759
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2506: real time    2.2752

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3993399E-04  (-0.5816492E-04)
 number of electron     896.0000330 magnetization 
 augmentation part      199.8272955 magnetization 

  free energy =  -0.143304555915E+04  energy without entropy=  -0.143290750582E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5565: real time    0.5567
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17084.79239-16906.77446-17364.22881  -144.57066  -483.33788  -110.08288
  Hartree  2626.45796  2809.47964  2430.39234   -85.49352  -418.85858  -148.82099
  E(xc)   -3993.17309 -3991.65391 -3993.98010     0.42703     0.03701    -0.09501
  Local    2172.44741  1810.69300  2650.88037   220.54077   903.88417   265.02002
  n-local -2686.97215 -2686.97215 -2686.97215     0.00000     0.00000     0.00000
  augment  1408.59339  1408.59339  1408.59339     0.00000     0.00000     0.00000
  Kinetic 10523.33764 10514.71397 10502.99191     2.25833     0.01579    -3.05562
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.73272   -17.55200   -27.95453    -6.83803     1.74051     2.96552
  in kB      -6.91371   -12.46821   -19.85773    -4.85745     1.23638     2.10658
  external pressure =      -13.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      5.55 kB
  Total+kin.    10.931       4.713       1.013      -4.181       3.272       2.536


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.04555915 eV

  energy  without entropy=    -1432.90750582  energy(sigma->0) =    -1432.99954137
 
 d Force =-0.1657175E+00[-0.296E+00,-0.355E-01]  d Energy =-0.1661995E+00 0.482E-03
 d Force =-0.3625430E+01[-0.581E+01,-0.144E+01]  d Ewald  =-0.3624129E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1246


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0222

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.045559  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.646872 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5402: real time    0.7191
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4638.52       4576.36

    ORTHCH:  cpu time    0.2548: real time    0.2548
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5399: real time   16.0432


--------------------------------------- Iteration   4827(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0743
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7797: real time    3.7800
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9105: real time    3.9442

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1385874E+00  (-0.5922583E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.8263717 magnetization 

  free energy =  -0.143290693179E+04  energy without entropy=  -0.143276002291E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4827(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0588: real time    0.0849
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6408: real time    3.6412
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7948: real time    3.8219

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7095295E-02  (-0.7790148E-02)
 number of electron     896.0000386 magnetization 
 augmentation part      199.8221277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8184
  2.2328  2.2328  2.1380  1.9145  1.7434  1.4430  1.4430  1.1685  1.1685  1.0259
  1.0259  0.8102  0.8102  0.9161  0.9161  0.7829  0.7224  0.7224  0.4719  0.4719
  0.5410  0.5410  0.4368  0.4368  0.3995  0.3995  0.2568  0.3579  0.3579  0.4740
  0.4740  0.4109  0.4109  0.3440  0.3440  0.3638  0.4062  0.4062  0.3975

  free energy =  -0.143291402708E+04  energy without entropy=  -0.143276701592E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4827(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0726
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4270: real time    3.4272
       DOS:  cpu time    0.0018: real time    0.0035
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5571: real time    3.5985

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3436227E-03  (-0.4815845E-03)
 number of electron     896.0000386 magnetization 
 augmentation part      199.8234483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8136
  2.2576  2.2576  2.0396  2.0396  1.5311  1.2870  1.2870  1.1123  1.1123  0.7877
  0.7877  0.8098  0.8098  0.8525  0.7827  0.7827  0.6302  0.4632  0.4632  0.4422
  0.4422  0.3513  0.3513  0.2649  0.4842  0.4842  0.4946  0.4039  0.4039  0.4533
  0.3278  0.3793  0.3793  0.3790  0.3424

  free energy =  -0.143291437070E+04  energy without entropy=  -0.143276765128E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4827(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0906
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2200: real time    2.2202
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2955: real time    2.3354

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1739799E-04  (-0.6212498E-04)
 number of electron     896.0000386 magnetization 
 augmentation part      199.8234483 magnetization 

  free energy =  -0.143291438810E+04  energy without entropy=  -0.143276772536E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5537: real time    0.5543
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.35289-16907.00633-17365.70701  -149.07019  -488.71677  -125.96138
  Hartree  2632.34552  2807.41762  2430.14551   -85.22443  -418.67346  -156.68525
  E(xc)   -3993.19849 -3991.84170 -3993.98576     0.66796    -0.22285     0.07243
  Local    2161.36486  1813.12953  2652.63009   224.70565   908.64163   287.18879
  n-local -2686.60968 -2686.60968 -2686.60968     0.00000     0.00000     0.00000
  augment  1408.50153  1408.50153  1408.50153     0.00000     0.00000     0.00000
  Kinetic 10523.61412 10515.27828 10502.96019     1.27076     0.25364    -2.68287
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.96651   -16.76223   -27.69661    -7.65024     1.28220     1.93172
  in kB      -6.36943   -11.90719   -19.67451    -5.43441     0.91082     1.37221
  external pressure =      -12.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =      5.99 kB
  Total+kin.    11.487       5.328       1.156      -4.744       2.776       2.115


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.91438810 eV

  energy  without entropy=    -1432.76772536  energy(sigma->0) =    -1432.86550052
 
 d Force =-0.1309751E+00[-0.262E+00, 0.279E-03]  d Energy =-0.1311710E+00 0.196E-03
 d Force =-0.3731150E+01[-0.590E+01,-0.156E+01]  d Ewald  =-0.3729657E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1188


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0183

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.914388  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.515701 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5455: real time    0.6982
    FEWALD:  cpu time    0.0089: real time    0.0099

 real space projection operators:
  total allocation   :      36863.02 KBytes
  max/ min on nodes  :       4638.23       4581.00

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5347: real time   15.9328


--------------------------------------- Iteration   4828(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0725
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8469: real time    3.8472
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9771: real time    4.0087

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.1073175E+00  (-0.5228867E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8204291 magnetization 

  free energy =  -0.143280705324E+04  energy without entropy=  -0.143265408750E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4828(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0747
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6601: real time    3.6604
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7917: real time    3.8296

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6297947E-02  (-0.6972078E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8202115 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.2240  2.2240  2.0409  2.0409  1.4460  1.4460  1.3193  1.3193  0.8963  0.8963
  0.9339  0.9339  0.7823  0.7823  0.8271  0.8271  0.5323  0.5323  0.4542  0.4542
  0.6018  0.5094  0.5094  0.3603  0.3603  0.2767  0.4406  0.4406  0.4080  0.4080
  0.3123  0.3331  0.3331  0.4092  0.4092  0.3687  0.3687

  free energy =  -0.143281335119E+04  energy without entropy=  -0.143266045077E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4828(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0685
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4121: real time    3.4124
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5423: real time    3.5762

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2703228E-03  (-0.4231793E-03)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8198095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.2405  2.2405  2.0023  2.0023  1.4513  1.4513  1.4319  1.4319  1.0629  1.0629
  0.8933  0.8933  0.8121  0.8121  0.7410  0.7410  0.5707  0.5707  0.6048  0.4343
  0.4343  0.4441  0.4441  0.4893  0.4893  0.3708  0.3708  0.2953  0.2953  0.3501
  0.3501  0.3542  0.4071  0.4071  0.4028  0.4028  0.4221  0.4221

  free energy =  -0.143281362151E+04  energy without entropy=  -0.143266047119E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4828(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0741
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1395: real time    2.1397
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2028: real time    2.2405

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2964934E-04  (-0.4732879E-04)
 number of electron     896.0000389 magnetization 
 augmentation part      199.8198095 magnetization 

  free energy =  -0.143281365116E+04  energy without entropy=  -0.143266053288E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0628: real time    0.0630
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17074.25667-16908.66799-17365.35894  -152.84657  -493.60252  -141.69848
  Hartree  2637.85051  2804.54815  2431.23725   -84.77169  -418.38933  -164.20624
  E(xc)   -3993.21161 -3992.02790 -3993.98876     0.90841    -0.49358     0.22967
  Local    2150.97179  1817.81514  2651.12414   228.08338   912.90680   308.74824
  n-local -2686.23173 -2686.23173 -2686.23173     0.00000     0.00000     0.00000
  augment  1408.41292  1408.41292  1408.41292     0.00000     0.00000     0.00000
  Kinetic 10523.71386 10515.80183 10503.06817     0.31995     0.45227    -2.21012
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.38240   -15.98107   -27.36843    -8.30652     0.87364     0.86308
  in kB      -5.95451   -11.35229   -19.44139    -5.90060     0.62060     0.61309
  external pressure =      -12.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.40 kB
  Total+kin.    11.926       5.937       1.333      -5.206       2.303       1.654


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.81365116 eV

  energy  without entropy=    -1432.66053288  energy(sigma->0) =    -1432.76261173
 
 d Force =-0.1004029E+00[-0.233E+00, 0.321E-01]  d Energy =-0.1007369E+00 0.334E-03
 d Force =-0.3784352E+01[-0.594E+01,-0.163E+01]  d Ewald  =-0.3782736E+01-0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0171

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.813651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.414964 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5467: real time    0.8093
    FEWALD:  cpu time    0.0087: real time    0.0095

 real space projection operators:
  total allocation   :      36860.06 KBytes
  max/ min on nodes  :       4636.83       4582.69

    ORTHCH:  cpu time    0.2642: real time    0.2642
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.4960: real time   16.0265


--------------------------------------- Iteration   4829(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0894
    SETDIJ:  cpu time    0.0259: real time    0.0262
     EDDAV:  cpu time    3.7696: real time    3.7701
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0025: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.9006: real time    3.9510

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8209665E-01  (-0.4747859E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.8189486 magnetization 

  free energy =  -0.143273152486E+04  energy without entropy=  -0.143257490481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4829(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0755
    SETDIJ:  cpu time    0.0260: real time    0.0266
     EDDAV:  cpu time    3.6411: real time    3.6415
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7715: real time    3.8118

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.5914765E-02  (-0.6578954E-02)
 number of electron     896.0000343 magnetization 
 augmentation part      199.8163349 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8098
  2.2741  2.1783  2.1783  1.6905  1.6905  1.6351  1.2630  1.0444  1.0444  0.9073
  0.9073  0.6647  0.6647  0.7508  0.7508  0.5178  0.5178  0.4504  0.4504  0.6271
  0.6271  0.3432  0.3432  0.5141  0.5141  0.3883  0.3883  0.3265  0.3265  0.3704
  0.3704  0.4179  0.4179  0.3929  0.3929

  free energy =  -0.143273743963E+04  energy without entropy=  -0.143258083330E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4829(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0721
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4014: real time    3.4017
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0648: real time    0.0649
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5390: real time    3.5746

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2861093E-03  (-0.4125245E-03)
 number of electron     896.0000343 magnetization 
 augmentation part      199.8157476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8088
  2.2346  2.2154  2.2154  1.7144  1.7144  1.6514  1.2910  1.1041  1.1041  0.8689
  0.8689  0.7310  0.7310  0.7436  0.7436  0.5488  0.5488  0.6146  0.6146  0.4564
  0.4564  0.4979  0.4979  0.3265  0.3265  0.4932  0.4147  0.4147  0.3199  0.3474
  0.3474  0.3961  0.3961  0.3939  0.3939  0.3798

  free energy =  -0.143273772573E+04  energy without entropy=  -0.143258125963E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4829(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0714
    SETDIJ:  cpu time    0.0263: real time    0.0266
     EDDAV:  cpu time    2.0963: real time    2.0966
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.1612: real time    2.1965

 eigenvalue-minimisations  :   840
 total energy-change (2. order) :-0.1541305E-04  (-0.4703861E-04)
 number of electron     896.0000343 magnetization 
 augmentation part      199.8157476 magnetization 

  free energy =  -0.143273774115E+04  energy without entropy=  -0.143258114277E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.1986: real time    0.1986
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17069.54003-16911.82834-17363.11793  -155.83985  -497.95692  -157.09977
  Hartree  2643.06974  2800.41993  2433.80356   -84.14139  -417.85491  -171.33363
  E(xc)   -3993.21370 -3992.21327 -3993.99592     1.14358    -0.76924     0.37391
  Local    2141.20709  1825.25917  2646.13643   230.56226   916.49037   329.52422
  n-local -2685.92273 -2685.92273 -2685.92273     0.00000     0.00000     0.00000
  augment  1408.33873  1408.33873  1408.33873     0.00000     0.00000     0.00000
  Kinetic 10523.62265 10516.31842 10503.36805    -0.56566     0.60879    -1.65285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.06973   -15.25958   -27.02129    -8.84107     0.51809    -0.18813
  in kB      -5.73240   -10.83977   -19.19479    -6.28033     0.36803    -0.13364
  external pressure =      -11.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =      6.73 kB
  Total+kin.    12.184       6.501       1.512      -5.591       1.858       1.185


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.73774115 eV

  energy  without entropy=    -1432.58114277  energy(sigma->0) =    -1432.68554169
 
 d Force =-0.7535187E-01[-0.209E+00, 0.588E-01]  d Energy =-0.7591001E-01 0.558E-03
 d Force =-0.3799082E+01[-0.595E+01,-0.165E+01]  d Ewald  =-0.3797419E+01-0.166E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1211


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.737741  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.339054 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5452: real time    0.6559
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4635.14       4582.12

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3567: real time   15.7258


--------------------------------------- Iteration   4830(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0724
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.7411: real time    3.7414
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8728: real time    3.9039

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.6371949E-01  (-0.4387879E-02)
 number of electron     896.0000229 magnetization 
 augmentation part      199.8153076 magnetization 

  free energy =  -0.143267400625E+04  energy without entropy=  -0.143251765470E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4830(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0730
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6473: real time    3.6476
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8208

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6197101E-02  (-0.6878278E-02)
 number of electron     896.0000229 magnetization 
 augmentation part      199.8124634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2444  2.2179  2.2179  1.7220  1.7220  1.6057  1.2383  1.2383  1.1333  1.1333
  0.8509  0.8509  0.8155  0.8155  0.6372  0.6372  0.7472  0.4617  0.4617  0.5038
  0.5038  0.5862  0.5862  0.3197  0.3197  0.4125  0.4125  0.4772  0.3402  0.3402
  0.3197  0.4563  0.3816  0.3816  0.3496  0.3917  0.3917  0.4039

  free energy =  -0.143268020335E+04  energy without entropy=  -0.143252369663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4830(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0728: real time    0.1098
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3411: real time    3.3414
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5071: real time    3.5403

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3121095E-03  (-0.4091431E-03)
 number of electron     896.0000229 magnetization 
 augmentation part      199.8127328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8060
  2.2563  2.2563  2.1178  1.7331  1.7331  1.7217  1.2153  1.2153  1.1725  1.1725
  0.9051  0.9051  0.7969  0.7969  0.5956  0.5956  0.6034  0.6034  0.6722  0.6722
  0.6637  0.4554  0.4554  0.3448  0.3448  0.3971  0.3971  0.3906  0.3906  0.3404
  0.3404  0.3150  0.3382  0.4673  0.4673  0.3942  0.3942  0.3903  0.4058

  free energy =  -0.143268051546E+04  energy without entropy=  -0.143252411858E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4830(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0692
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1405: real time    2.1407
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2034: real time    2.2373

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.3712467E-04  (-0.5026847E-04)
 number of electron     896.0000229 magnetization 
 augmentation part      199.8127328 magnetization 

  free energy =  -0.143268055258E+04  energy without entropy=  -0.143252415490E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0370: real time    0.0371
    FORNL :  cpu time    0.5618: real time    0.5620
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0628: real time    0.0629
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17065.26142-16916.51414-17358.92788  -158.00239  -501.74412  -171.98483
  Hartree  2647.70272  2795.41024  2437.83623   -83.28716  -417.19228  -177.95509
  E(xc)   -3993.21274 -3992.40010 -3994.01149     1.37081    -1.04566     0.49910
  Local    2132.45005  1835.11539  2637.64089   231.99816   919.48709   349.23076
  n-local -2685.66601 -2685.66601 -2685.66601     0.00000     0.00000     0.00000
  augment  1408.28629  1408.28629  1408.28629     0.00000     0.00000     0.00000
  Kinetic 10523.39503 10516.85918 10503.85621    -1.34987     0.76516    -1.03121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.93756   -14.54063   -26.61724    -9.27045     0.27019    -1.24128
  in kB      -5.63851   -10.32905   -18.90778    -6.58534     0.19193    -0.88175
  external pressure =      -11.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.03 kB
  Total+kin.    12.324       7.057       1.724      -5.909       1.482       0.686


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.68055258 eV

  energy  without entropy=    -1432.52415490  energy(sigma->0) =    -1432.62842002
 
 d Force =-0.5693855E-01[-0.193E+00, 0.792E-01]  d Energy =-0.5718857E-01 0.250E-03
 d Force =-0.3784571E+01[-0.593E+01,-0.164E+01]  d Ewald  =-0.3782946E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1906


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.680553  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.281865 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5281: real time    0.6462
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4633.17       4582.55

    ORTHCH:  cpu time    0.2579: real time    0.2579
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3356: real time   15.7420


--------------------------------------- Iteration   4831(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0987
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.7870: real time    3.7874
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9156: real time    3.9768

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.5236858E-01  (-0.5034089E-02)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8135002 magnetization 

  free energy =  -0.143262814687E+04  energy without entropy=  -0.143247595828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4831(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.1013
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6339: real time    3.6342
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7712: real time    3.8288

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7136239E-02  (-0.7803348E-02)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8086484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8012
  2.2457  2.1103  2.1103  1.7739  1.5242  1.5242  1.2768  1.2768  1.1388  1.1388
  0.7696  0.7696  0.5906  0.5906  0.7090  0.5526  0.5526  0.6487  0.6487  0.4848
  0.4848  0.5595  0.3403  0.3403  0.2986  0.3400  0.3400  0.4099  0.4099  0.4634
  0.4634  0.3872  0.3872  0.3754  0.3972  0.4080

  free energy =  -0.143263528311E+04  energy without entropy=  -0.143248302896E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4831(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0608: real time    0.1046
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4698: real time    3.4706
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6244: real time    3.6698

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4053062E-03  (-0.4868686E-03)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8105396 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7996
  2.2771  2.0746  2.0746  1.6819  1.6085  1.6085  1.2119  1.2119  1.2572  1.2572
  0.7368  0.7368  0.7702  0.7702  0.7688  0.5411  0.5411  0.6111  0.6111  0.5324
  0.5324  0.3172  0.3172  0.3499  0.3499  0.4701  0.4701  0.3483  0.3483  0.3976
  0.3976  0.4746  0.4549  0.3301  0.3758  0.3758  0.3932

  free energy =  -0.143263568842E+04  energy without entropy=  -0.143248347449E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4831(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0813
    SETDIJ:  cpu time    0.0260: real time    0.0263
     EDDAV:  cpu time    2.1706: real time    2.1708
       DOS:  cpu time    0.0021: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.2475: real time    2.2819

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3623164E-04  (-0.5716401E-04)
 number of electron     896.0000054 magnetization 
 augmentation part      199.8105396 magnetization 

  free energy =  -0.143263572465E+04  energy without entropy=  -0.143248339018E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5568: real time    0.5570
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0612: real time    0.0614
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17061.50184-16922.70556-17352.74761  -159.30122  -504.93596  -186.19178
  Hartree  2651.81721  2789.37090  2443.30809   -82.18327  -416.43228  -184.06654
  E(xc)   -3993.21480 -3992.59685 -3994.04146     1.58783    -1.31273     0.60291
  Local    2124.73211  1847.52860  2625.66723   232.30197   921.91658   367.77632
  n-local -2685.49024 -2685.49024 -2685.49024     0.00000     0.00000     0.00000
  augment  1408.24111  1408.24111  1408.24111     0.00000     0.00000     0.00000
  Kinetic 10523.01601 10517.45759 10504.52889    -2.00024     0.88783    -0.36515
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.03192   -13.82592   -26.16547    -9.59493     0.12343    -2.24424
  in kB      -5.70554    -9.82135   -18.58685    -6.81583     0.08768    -1.59422
  external pressure =      -11.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      7.29 kB
  Total+kin.    12.313       7.599       1.963      -6.158       1.174       0.190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.63572465 eV

  energy  without entropy=    -1432.48339018  energy(sigma->0) =    -1432.58494649
 
 d Force =-0.4456447E-01[-0.182E+00, 0.926E-01]  d Energy =-0.4482793E-01 0.263E-03
 d Force =-0.3749568E+01[-0.589E+01,-0.161E+01]  d Ewald  =-0.3748074E+01-0.149E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1194


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.635725  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.237037 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5424: real time    0.6533
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.02 KBytes
  max/ min on nodes  :       4632.89       4586.06

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5173: real time   15.9327


--------------------------------------- Iteration   4832(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0736
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7157: real time    3.7160
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8453: real time    3.8787

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4697898E-01  (-0.5903350E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.8111353 magnetization 

  free energy =  -0.143258870944E+04  energy without entropy=  -0.143244396326E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4832(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0779
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6313: real time    3.6316
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7607: real time    3.8048

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8378278E-02  (-0.9052629E-02)
 number of electron     895.9999958 magnetization 
 augmentation part      199.8074126 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2540  2.0789  2.0789  1.7721  1.6589  1.6589  1.2041  1.2041  1.2492  1.2492
  0.8739  0.8739  0.7725  0.7725  0.5296  0.5296  0.6840  0.6840  0.7007  0.5233
  0.5233  0.3254  0.3254  0.4688  0.4688  0.4089  0.4089  0.2842  0.3264  0.3264
  0.3855  0.3855  0.4762  0.4762  0.4326  0.3726  0.4017  0.4034  0.4034

  free energy =  -0.143259708772E+04  energy without entropy=  -0.143245235781E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4832(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0764
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4303: real time    3.4307
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5604: real time    3.6013

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4288873E-03  (-0.5396261E-03)
 number of electron     895.9999958 magnetization 
 augmentation part      199.8079927 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7782
  2.1688  2.1044  2.0365  1.7679  1.2494  1.2494  1.2506  1.2506  1.2191  0.8832
  0.8832  0.7794  0.7794  0.8322  0.5398  0.5398  0.3743  0.3743  0.4939  0.4939
  0.5742  0.4018  0.4018  0.4238  0.4238  0.3261  0.3261  0.2946  0.4753  0.3758
  0.3758  0.3803  0.3803  0.3960  0.4115

  free energy =  -0.143259751661E+04  energy without entropy=  -0.143245270873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4832(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0912
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1657: real time    2.1659
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2301: real time    2.2854

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.4414178E-04  (-0.6154319E-04)
 number of electron     895.9999958 magnetization 
 augmentation part      199.8079927 magnetization 

  free energy =  -0.143259756075E+04  energy without entropy=  -0.143245278055E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5644: real time    0.5647
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17058.36045-16930.33819-17344.55535  -159.71727  -507.51292  -199.58160
  Hartree  2655.43939  2782.51612  2450.25497   -80.72090  -415.51468  -189.62016
  E(xc)   -3993.23241 -3992.80558 -3994.08828     1.79353    -1.57199     0.68672
  Local    2118.12798  1862.26770  2610.24549   231.32806   923.65205   385.01814
  n-local -2685.36491 -2685.36491 -2685.36491     0.00000     0.00000     0.00000
  augment  1408.19989  1408.19989  1408.19989     0.00000     0.00000     0.00000
  Kinetic 10522.53986 10518.09938 10505.32729    -2.51226     1.03990     0.30897
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.28214   -13.05707   -25.61238    -9.82885     0.09236    -3.18793
  in kB      -5.88328    -9.27520   -18.19396    -6.98200     0.06561    -2.26457
  external pressure =      -11.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.55 kB
  Total+kin.    12.203       8.167       2.273      -6.346       0.945      -0.301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.59756075 eV

  energy  without entropy=    -1432.45278055  energy(sigma->0) =    -1432.54930068
 
 d Force =-0.3775691E-01[-0.176E+00, 0.101E+00]  d Energy =-0.3816390E-01 0.407E-03
 d Force =-0.3701853E+01[-0.584E+01,-0.156E+01]  d Ewald  =-0.3700556E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1285


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.597561  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.198873 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5426: real time    0.6361
    FEWALD:  cpu time    0.0090: real time    0.0092

 real space projection operators:
  total allocation   :      36859.64 KBytes
  max/ min on nodes  :       4634.16       4587.47

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.3733: real time   15.7419


--------------------------------------- Iteration   4833(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0717
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8029: real time    3.8033
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9328: real time    3.9642

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.4587796E-01  (-0.5989038E-02)
 number of electron     895.9999965 magnetization 
 augmentation part      199.8093734 magnetization 

  free energy =  -0.143255163865E+04  energy without entropy=  -0.143241716278E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4833(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0862
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6381: real time    3.6384
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7898: real time    3.8188

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8460859E-02  (-0.9152307E-02)
 number of electron     895.9999965 magnetization 
 augmentation part      199.8074042 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.1735  2.1062  2.0667  1.6803  1.2916  1.2916  1.2728  1.2728  1.2138  0.9588
  0.9588  0.7442  0.7442  0.8342  0.8342  0.8056  0.5548  0.5548  0.4868  0.4868
  0.5702  0.3862  0.3862  0.2527  0.3297  0.3297  0.4345  0.4345  0.4753  0.4753
  0.3030  0.3619  0.3619  0.4231  0.4231  0.3979  0.3778

  free energy =  -0.143256009951E+04  energy without entropy=  -0.143242555137E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4833(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0519: real time    0.0758
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4240: real time    3.4243
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.5697: real time    3.5946

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4167930E-03  (-0.5593914E-03)
 number of electron     895.9999965 magnetization 
 augmentation part      199.8077823 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1528  2.1528  2.0669  1.7031  1.2924  1.2924  1.2605  1.2605  1.2737  0.9976
  0.9976  0.7708  0.7708  0.8059  0.8059  0.8289  0.5740  0.5740  0.4945  0.4945
  0.5799  0.4834  0.4834  0.3810  0.3810  0.2459  0.3297  0.3297  0.3007  0.4349
  0.4349  0.3960  0.3960  0.3803  0.3803  0.4346  0.4346  0.4220

  free energy =  -0.143256051630E+04  energy without entropy=  -0.143242587272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4833(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0681
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2690: real time    2.2692
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3326: real time    2.3651

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3029771E-04  (-0.6736499E-04)
 number of electron     895.9999965 magnetization 
 augmentation part      199.8077823 magnetization 

  free energy =  -0.143256054660E+04  energy without entropy=  -0.143242593562E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5551: real time    0.5554
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17055.95111-16939.30131-17334.35736  -159.24620  -509.46397  -212.04123
  Hartree  2658.16170  2775.04860  2458.73381   -78.93316  -414.39970  -194.75200
  E(xc)   -3993.25754 -3993.01859 -3994.14744     1.98414    -1.81790     0.75077
  Local    2113.20974  1878.99385  2591.27633   229.08511   924.64928   401.00622
  n-local -2685.31281 -2685.31281 -2685.31281     0.00000     0.00000     0.00000
  augment  1408.18344  1408.18344  1408.18344     0.00000     0.00000     0.00000
  Kinetic 10522.02579 10518.80326 10506.27471    -2.86505     1.21457     0.95429
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.57228   -12.23505   -24.98080    -9.97515     0.18228    -4.08196
  in kB      -6.08939    -8.69127   -17.74532    -7.08593     0.12948    -2.89965
  external pressure =      -10.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      7.82 kB
  Total+kin.    12.074       8.760       2.639      -6.477       0.801      -0.796


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.56054660 eV

  energy  without entropy=    -1432.42593562  energy(sigma->0) =    -1432.51567627
 
 d Force =-0.3643877E-01[-0.176E+00, 0.104E+00]  d Energy =-0.3701416E-01 0.575E-03
 d Force =-0.3645180E+01[-0.578E+01,-0.151E+01]  d Ewald  =-0.3644121E+01-0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1396


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0038

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.560547  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.161859 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5465: real time    0.7571
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36859.36 KBytes
  max/ min on nodes  :       4631.20       4585.78

    ORTHCH:  cpu time    0.2565: real time    0.2565
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5914: real time   16.0581


--------------------------------------- Iteration   4834(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0754
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8480: real time    3.8483
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9789: real time    4.0143

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) : 0.4893189E-01  (-0.6135438E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.8116997 magnetization 

  free energy =  -0.143251158441E+04  energy without entropy=  -0.143238885663E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4834(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0766
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6311: real time    3.6315
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7623: real time    3.8028

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8430406E-02  (-0.9109743E-02)
 number of electron     895.9999996 magnetization 
 augmentation part      199.8090200 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7969
  2.1451  2.0431  2.0431  1.6417  1.4564  1.3951  1.3951  0.9490  0.9490  0.9990
  0.9990  0.9719  0.9719  0.7516  0.7516  0.6641  0.4849  0.4849  0.5877  0.5877
  0.2428  0.3651  0.3651  0.3378  0.3378  0.4444  0.4444  0.4512  0.3761  0.3761
  0.3428  0.3720  0.3813  0.3813  0.4012

  free energy =  -0.143252001482E+04  energy without entropy=  -0.143239735318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4834(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0680
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.4191: real time    3.4194
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5588: real time    3.5815

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3982184E-03  (-0.5772996E-03)
 number of electron     895.9999996 magnetization 
 augmentation part      199.8092820 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7967
  2.1610  2.0165  2.0165  1.5991  1.5991  1.4570  1.4570  0.9369  0.9369  1.0350
  1.0350  0.9155  0.9155  0.7988  0.7988  0.6584  0.6042  0.6042  0.4982  0.4982
  0.5170  0.5170  0.3763  0.3763  0.3375  0.3375  0.2811  0.2811  0.4294  0.4294
  0.3604  0.3604  0.3849  0.3849  0.3734  0.3933

  free energy =  -0.143252041304E+04  energy without entropy=  -0.143239794532E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4834(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0472: real time    0.0714
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3132: real time    2.3134
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3876: real time    2.4126

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3378615E-04  (-0.7595186E-04)
 number of electron     895.9999996 magnetization 
 augmentation part      199.8092820 magnetization 

  free energy =  -0.143252044682E+04  energy without entropy=  -0.143239774126E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0360: real time    0.0360
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0630: real time    0.0632
    FORHAR:  cpu time    0.0404: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.39832-16949.44161-17322.18875  -157.89696  -510.78915  -223.48543
  Hartree  2660.10173  2766.46809  2468.44002   -77.09681  -413.07144  -199.02630
  E(xc)   -3993.29712 -3993.23791 -3994.22030     2.15664    -2.05156     0.79484
  Local    2109.91929  1898.00257  2569.07608   225.87185   924.88601   415.20814
  n-local -2685.34379 -2685.34379 -2685.34379     0.00000     0.00000     0.00000
  augment  1408.18911  1408.18911  1408.18911     0.00000     0.00000     0.00000
  Kinetic 10521.52063 10519.54226 10507.31176    -3.05559     1.44987     1.54220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.93994   -11.45275   -24.36735   -10.02088     0.42373    -4.96655
  in kB      -6.35056    -8.13556   -17.30955    -7.11841     0.30100    -3.52803
  external pressure =      -10.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      8.07 kB
  Total+kin.    11.898       9.311       2.992      -6.539       0.764      -1.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.52044682 eV

  energy  without entropy=    -1432.39774126  energy(sigma->0) =    -1432.47954497
 
 d Force =-0.3959356E-01[-0.180E+00, 0.101E+00]  d Energy =-0.4009977E-01 0.506E-03
 d Force =-0.3581822E+01[-0.571E+01,-0.145E+01]  d Ewald  =-0.3581048E+01-0.774E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0792: real time    0.1091


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.520447  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.121759 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5229: real time    0.6112
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4630.92       4582.83

    ORTHCH:  cpu time    0.2531: real time    0.2531
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6347: real time   15.9316


--------------------------------------- Iteration   4835(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0888
    SETDIJ:  cpu time    0.0242: real time    0.0248
     EDDAV:  cpu time    3.7651: real time    3.7655
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8907: real time    3.9434

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.5547941E-01  (-0.6290297E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8146078 magnetization 

  free energy =  -0.143246493363E+04  energy without entropy=  -0.143235525045E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4835(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0731
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6073: real time    3.6077
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7475: real time    3.7757

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.9101080E-02  (-0.9977969E-02)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8110390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.1693  2.0228  1.9941  1.6674  1.6674  1.5598  1.5598  1.1284  1.1284  1.0358
  1.0358  0.8705  0.8705  0.8145  0.6831  0.6831  0.6836  0.6836  0.4892  0.4892
  0.5594  0.5594  0.5783  0.2424  0.3684  0.3684  0.3258  0.3258  0.2932  0.4364
  0.4364  0.3887  0.3887  0.3586  0.3586  0.3987  0.3987  0.3739

  free energy =  -0.143247403471E+04  energy without entropy=  -0.143236412822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4835(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0652: real time    0.1014
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4612: real time    3.4616
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6212: real time    3.6586

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4920280E-03  (-0.6049064E-03)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8102501 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7993
  2.1957  1.9960  1.9960  1.6814  1.6814  1.5557  1.5557  1.1731  1.1731  1.0326
  1.0326  0.8940  0.8940  0.8965  0.7683  0.6878  0.6878  0.4765  0.4765  0.5833
  0.5833  0.5560  0.5560  0.3246  0.3246  0.3535  0.3535  0.2584  0.4678  0.4678
  0.4468  0.4468  0.3931  0.3931  0.3142  0.3878  0.3878  0.3606  0.3606

  free energy =  -0.143247452674E+04  energy without entropy=  -0.143236476573E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4835(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0889: real time    0.1303
    SETDIJ:  cpu time    0.0257: real time    0.0272
     EDDAV:  cpu time    2.2513: real time    2.2519
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3676: real time    2.4111

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4860482E-04  (-0.7359910E-04)
 number of electron     896.0000055 magnetization 
 augmentation part      199.8102501 magnetization 

  free energy =  -0.143247457534E+04  energy without entropy=  -0.143236478350E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0369: real time    0.0368
    FORNL :  cpu time    0.5586: real time    0.5588
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17053.83472-16960.56708-17308.11666  -155.69396  -511.49798  -233.85583
  Hartree  2661.50491  2757.54643  2479.49089   -74.84670  -411.48983  -202.84390
  E(xc)   -3993.36150 -3993.48039 -3994.31430     2.31598    -2.26668     0.81719
  Local    2108.16172  1918.39811  2543.70874   221.34587   924.26409   428.03337
  n-local -2685.46406 -2685.46406 -2685.46406     0.00000     0.00000     0.00000
  augment  1408.18322  1408.18322  1408.18322     0.00000     0.00000     0.00000
  Kinetic 10521.06061 10520.34441 10508.40066    -3.12199     1.70958     2.06113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.38130   -10.67084   -23.74299   -10.00079     0.71917    -5.78803
  in kB      -6.66408    -7.58012   -16.86603    -7.10414     0.51087    -4.11158
  external pressure =      -10.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.29 kB
  Total+kin.    11.678       9.849       3.356      -6.559       0.769      -1.851


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.47457534 eV

  energy  without entropy=    -1432.36478350  energy(sigma->0) =    -1432.43797806
 
 d Force =-0.4554494E-01[-0.187E+00, 0.956E-01]  d Energy =-0.4587148E-01 0.327E-03
 d Force =-0.3510741E+01[-0.564E+01,-0.138E+01]  d Ewald  =-0.3510274E+01-0.467E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1301


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0043

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.474575  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.075888 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5446: real time    0.7397
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4627.55       4588.03

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5958: real time   16.0943


--------------------------------------- Iteration   4836(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.1623
    SETDIJ:  cpu time    0.0261: real time    0.0265
     EDDAV:  cpu time    3.8152: real time    3.8155
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9466: real time    4.0686

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6304148E-01  (-0.7100688E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8159655 magnetization 

  free energy =  -0.143241148526E+04  energy without entropy=  -0.143231508313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4836(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0607: real time    0.0844
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6478: real time    3.6481
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8013: real time    3.8260

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9590305E-02  (-0.1037159E-01)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8156851 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7934
  2.1730  2.1730  1.8325  1.5343  1.5343  1.5102  1.2783  1.2783  1.0628  1.0628
  0.8018  0.8018  0.9160  0.7499  0.7499  0.6038  0.6038  0.5013  0.5013  0.6118
  0.6118  0.3390  0.3390  0.2410  0.4025  0.4025  0.3000  0.4856  0.4129  0.4129
  0.3634  0.3634  0.4455  0.4337  0.3648  0.3648

  free energy =  -0.143242107556E+04  energy without entropy=  -0.143232470395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4836(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0652: real time    0.0963
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.4121: real time    3.4125
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5716: real time    3.6038

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4756643E-03  (-0.6337143E-03)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8151061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7907
  2.1598  2.1598  1.9962  1.5526  1.5526  1.3556  1.3003  1.3003  1.1124  1.1124
  0.8412  0.8412  0.9198  0.7709  0.7709  0.6240  0.6240  0.6226  0.6226  0.4997
  0.4997  0.3432  0.3432  0.2504  0.4079  0.4079  0.3681  0.3681  0.4145  0.4145
  0.4557  0.4557  0.4267  0.3059  0.3652  0.3444  0.3444

  free energy =  -0.143242155123E+04  energy without entropy=  -0.143232516067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4836(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0908
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.2499: real time    2.2501
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3155: real time    2.3695

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3803003E-04  (-0.7873099E-04)
 number of electron     896.0000162 magnetization 
 augmentation part      199.8151061 magnetization 

  free energy =  -0.143242158926E+04  energy without entropy=  -0.143232519650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5666: real time    0.5669
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0630: real time    0.0631
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17054.39473-16972.45187-17292.23970  -152.67347  -511.61011  -243.12337
  Hartree  2661.65801  2748.16250  2491.97238   -72.36613  -409.81352  -206.17593
  E(xc)   -3993.44267 -3993.73378 -3994.41955     2.45661    -2.45989     0.82426
  Local    2108.83446  1940.09847  2515.15286   215.73758   923.00362   439.46753
  n-local -2685.67908 -2685.67908 -2685.67908     0.00000     0.00000     0.00000
  augment  1408.19558  1408.19558  1408.19558     0.00000     0.00000     0.00000
  Kinetic 10520.73649 10521.19421 10509.56181    -3.05503     1.99390     2.46905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.72341    -9.84545   -23.08717    -9.90044     1.11400    -6.53847
  in kB      -6.90710    -6.99379   -16.40016    -7.03286     0.79134    -4.64466
  external pressure =      -10.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.56 kB
  Total+kin.    11.534      10.408       3.746      -6.527       0.846      -2.365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.42158926 eV

  energy  without entropy=    -1432.32519650  energy(sigma->0) =    -1432.38945834
 
 d Force =-0.5247500E-01[-0.193E+00, 0.884E-01]  d Energy =-0.5298608E-01 0.511E-03
 d Force =-0.3432334E+01[-0.556E+01,-0.131E+01]  d Ewald  =-0.3432178E+01-0.156E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1445


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0067

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.421589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.022902 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5423: real time    0.6432
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36867.23 KBytes
  max/ min on nodes  :       4630.78       4590.56

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6232: real time   16.0737


--------------------------------------- Iteration   4837(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0711
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7991: real time    3.7994
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9289: real time    3.9598

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.7000635E-01  (-0.7271201E-02)
 number of electron     896.0000295 magnetization 
 augmentation part      199.8232283 magnetization 

  free energy =  -0.143235154488E+04  energy without entropy=  -0.143226906492E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4837(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0740
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6130: real time    3.6134
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7435: real time    3.7821

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1007810E-01  (-0.1081034E-01)
 number of electron     896.0000295 magnetization 
 augmentation part      199.8212194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.1301  2.1301  1.9881  1.6454  1.6454  1.3544  1.2510  1.2510  1.1942  1.1942
  0.9266  0.9266  0.9380  0.7792  0.7792  0.7318  0.7318  0.6425  0.6425  0.5529
  0.5529  0.5063  0.5063  0.3360  0.3360  0.2490  0.5115  0.4118  0.4118  0.2935
  0.3515  0.3515  0.4028  0.4028  0.4350  0.4314  0.3722  0.3722  0.3653

  free energy =  -0.143236162298E+04  energy without entropy=  -0.143227930106E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4837(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0734
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4692: real time    3.4695
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0605
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6023: real time    3.6397

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5171734E-03  (-0.6522316E-03)
 number of electron     896.0000295 magnetization 
 augmentation part      199.8216227 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7795
  2.0788  2.0788  1.6701  1.6701  1.5002  1.5002  1.3130  1.3130  0.9771  0.9771
  0.9948  0.8176  0.8176  0.6792  0.6792  0.5653  0.5653  0.3359  0.3359  0.5349
  0.2620  0.2620  0.4463  0.4463  0.4729  0.4729  0.4319  0.4319  0.4356  0.3733
  0.3733  0.3740  0.3740  0.3485  0.3745

  free energy =  -0.143236214015E+04  energy without entropy=  -0.143227971988E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4837(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0833
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3192: real time    2.3194
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3838: real time    2.4309

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.3950292E-04  (-0.8235146E-04)
 number of electron     896.0000295 magnetization 
 augmentation part      199.8216227 magnetization 

  free energy =  -0.143236217966E+04  energy without entropy=  -0.143227979211E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5637: real time    0.5639
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17056.20755-16984.84189-17274.69029  -148.88471  -511.15589  -251.28702
  Hartree  2661.18732  2738.57612  2505.33463   -69.89552  -408.14586  -208.67511
  E(xc)   -3993.54020 -3994.00179 -3994.52975     2.58586    -2.63272     0.81691
  Local    2111.46836  1962.57349  2484.20831   209.44164   921.21156   449.10567
  n-local -2686.00059 -2686.00059 -2686.00059     0.00000     0.00000     0.00000
  augment  1408.23123  1408.23123  1408.23123     0.00000     0.00000     0.00000
  Kinetic 10520.54708 10522.10279 10510.73795    -2.90627     2.29640     2.76858
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.94583    -8.99211   -22.33998    -9.65900     1.57350    -7.27098
  in kB      -7.06510    -6.38762   -15.86939    -6.86135     1.11775    -5.16500
  external pressure =       -9.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      8.89 kB
  Total+kin.    11.479      10.980       4.203      -6.401       0.973      -2.904


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.36217966 eV

  energy  without entropy=    -1432.27979211  energy(sigma->0) =    -1432.33471714
 
 d Force =-0.5899870E-01[-0.199E+00, 0.813E-01]  d Energy =-0.5940960E-01 0.411E-03
 d Force =-0.3346458E+01[-0.546E+01,-0.123E+01]  d Ewald  =-0.3346594E+01 0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1266


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.362180  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.963492 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5420: real time    0.6520
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36860.34 KBytes
  max/ min on nodes  :       4625.44       4590.42

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6344: real time   16.0043


--------------------------------------- Iteration   4838(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0770
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8161: real time    3.8165
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9475: real time    3.9827

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7461157E-01  (-0.7553124E-02)
 number of electron     896.0000441 magnetization 
 augmentation part      199.8321899 magnetization 

  free energy =  -0.143228752858E+04  energy without entropy=  -0.143221953089E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4838(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0710
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6193: real time    3.6197
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7496: real time    3.7852

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1071280E-01  (-0.1145198E-01)
 number of electron     896.0000441 magnetization 
 augmentation part      199.8267789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.0919  2.0919  1.6576  1.6576  1.6406  1.6406  1.4214  1.1793  1.0529  1.0529
  0.9798  0.8277  0.8277  0.6646  0.6646  0.7201  0.7201  0.6319  0.5117  0.5117
  0.4558  0.4558  0.2605  0.2605  0.3561  0.3561  0.4281  0.4281  0.3112  0.3952
  0.3952  0.3754  0.3754  0.4567  0.4200  0.4200  0.3852

  free energy =  -0.143229824139E+04  energy without entropy=  -0.143223022393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4838(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0776
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4531: real time    3.4547
       DOS:  cpu time    0.0018: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5844: real time    3.6285

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5220958E-03  (-0.6759593E-03)
 number of electron     896.0000441 magnetization 
 augmentation part      199.8278836 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1023  2.1023  1.7555  1.7555  1.5948  1.5948  1.4209  1.1929  1.0869  1.0869
  0.8507  0.8507  0.9521  0.6628  0.6628  0.7449  0.7449  0.6001  0.6001  0.6301
  0.4586  0.4586  0.2583  0.2583  0.4222  0.4222  0.3449  0.3449  0.4495  0.4495
  0.3179  0.3780  0.3780  0.4021  0.4021  0.4206  0.4206  0.3736

  free energy =  -0.143229876348E+04  energy without entropy=  -0.143223065511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4838(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0822
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    2.3734: real time    2.3736
       DOS:  cpu time    0.0018: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    2.4369: real time    2.4847

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4403325E-04  (-0.8419288E-04)
 number of electron     896.0000441 magnetization 
 augmentation part      199.8278836 magnetization 

  free energy =  -0.143229880752E+04  energy without entropy=  -0.143223072105E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0379: real time    0.0380
    FORNL :  cpu time    0.5615: real time    0.5618
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17059.39189-16997.45868-17255.63700  -144.39036  -510.17606  -258.36958
  Hartree  2659.42657  2728.79733  2519.81662   -67.22797  -406.21959  -210.75159
  E(xc)   -3993.65992 -3994.29418 -3994.65320     2.70140    -2.78362     0.79579
  Local    2116.72783  1985.47761  2450.64438   202.30436   918.60906   457.42753
  n-local -2686.46889 -2686.46889 -2686.46889     0.00000     0.00000     0.00000
  augment  1408.24814  1408.24814  1408.24814     0.00000     0.00000     0.00000
  Kinetic 10520.53640 10523.07342 10511.92870    -2.69890     2.57642     2.94659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.21325    -8.25673   -21.75273    -9.31147     2.00620    -7.95126
  in kB      -7.25507    -5.86524   -15.45223    -6.61448     1.42512    -5.64824
  external pressure =       -9.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.14 kB
  Total+kin.    11.393      11.465       4.549      -6.210       1.087      -3.441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.29880752 eV

  energy  without entropy=    -1432.23072105  energy(sigma->0) =    -1432.27611203
 
 d Force =-0.6306610E-01[-0.202E+00, 0.756E-01]  d Energy =-0.6337214E-01 0.306E-03
 d Force =-0.3252023E+01[-0.536E+01,-0.114E+01]  d Ewald  =-0.3252414E+01 0.391E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1394


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.298808  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.900120 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5374: real time    0.6266
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36870.05 KBytes
  max/ min on nodes  :       4625.30       4592.95

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.7250: real time   16.1212


--------------------------------------- Iteration   4839(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0700
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7193: real time    3.7197
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8519: real time    3.8826

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.7575545E-01  (-0.8021640E-02)
 number of electron     896.0000537 magnetization 
 augmentation part      199.8354847 magnetization 

  free energy =  -0.143222300803E+04  energy without entropy=  -0.143216945379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4839(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0732
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5898: real time    3.5901
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0606: real time    0.0607
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7223: real time    3.7599

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1143326E-01  (-0.1216971E-01)
 number of electron     896.0000537 magnetization 
 augmentation part      199.8316313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8071
  2.1236  2.1236  1.9215  1.7802  1.7802  1.3691  1.3226  1.2108  1.2108  0.7528
  0.7528  0.8856  0.8856  0.6698  0.6698  0.7743  0.6859  0.4047  0.4047  0.6041
  0.2961  0.2961  0.2550  0.5125  0.5125  0.4189  0.4189  0.3206  0.3555  0.3555
  0.4556  0.4556  0.4308  0.4308  0.4024

  free energy =  -0.143223444129E+04  energy without entropy=  -0.143218092525E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4839(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0253
     EDDAV:  cpu time    3.5026: real time    3.5031
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.6436: real time    3.6676

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.5916257E-03  (-0.7739257E-03)
 number of electron     896.0000537 magnetization 
 augmentation part      199.8338767 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8059
  2.1255  2.1255  1.9426  1.7919  1.7919  1.3925  1.3925  1.2176  1.2176  1.1028
  0.7512  0.7512  0.7979  0.7664  0.7664  0.6021  0.6021  0.6462  0.4140  0.4140
  0.2965  0.2965  0.5452  0.5121  0.5121  0.4456  0.4456  0.2990  0.3471  0.3471
  0.4387  0.4387  0.3216  0.3550  0.4181  0.3802

  free energy =  -0.143223503292E+04  energy without entropy=  -0.143218142984E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4839(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0692
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4765: real time    2.4770
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0616: real time    0.0617
    MIXING:  cpu time    0.0071: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    2.6195: real time    2.6437

 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.5781144E-04  (-0.1073977E-03)
 number of electron     896.0000537 magnetization 
 augmentation part      199.8337133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8102
  2.1188  2.1188  1.8678  1.8678  1.8507  1.3759  1.3759  1.3480  1.2620  1.2620
  0.7639  0.7639  0.8266  0.8266  0.6030  0.6030  0.7725  0.6650  0.4005  0.4005
  0.3015  0.3015  0.5641  0.5159  0.5159  0.4756  0.4756  0.2959  0.2959  0.4399
  0.4399  0.3223  0.3786  0.3786  0.3757  0.4189  0.4062

  free energy =  -0.143223509073E+04  energy without entropy=  -0.143218152387E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4839(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0561: real time    0.0824
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    1.9948: real time    1.9951
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.0782: real time    2.1051

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.6458060E-05  (-0.2241897E-04)
 number of electron     896.0000537 magnetization 
 augmentation part      199.8337133 magnetization 

  free energy =  -0.143223509719E+04  energy without entropy=  -0.143218163427E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5574: real time    0.5575
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0643: real time    0.0648
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0012
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17064.05042-17010.00805-17235.27844  -139.26327  -508.71852  -264.41659
  Hartree  2656.83011  2719.01977  2535.33446   -64.38317  -404.07601  -212.37726
  E(xc)   -3993.79900 -3994.61469 -3994.78644     2.79751    -2.90673     0.76083
  Local    2124.31028  2008.35761  2414.80916   194.41184   915.31519   464.49426
  n-local -2687.03441 -2687.03441 -2687.03441     0.00000     0.00000     0.00000
  augment  1408.24758  1408.24758  1408.24758     0.00000     0.00000     0.00000
  Kinetic 10520.66438 10524.10142 10513.11156    -2.44828     2.79449     3.03062
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.46295    -7.56224   -21.22802    -8.88537     2.40842    -8.50814
  in kB      -7.43244    -5.37190   -15.07950    -6.31180     1.71084    -6.04383
  external pressure =       -9.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.36 kB
  Total+kin.    11.318      11.924       4.852      -5.976       1.185      -3.923


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.23509719 eV

  energy  without entropy=    -1432.18163427  energy(sigma->0) =    -1432.21727621
 
 d Force =-0.6353500E-01[-0.201E+00, 0.738E-01]  d Energy =-0.6371033E-01 0.175E-03
 d Force =-0.3149866E+01[-0.525E+01,-0.105E+01]  d Ewald  =-0.3150495E+01 0.630E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1119


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.235097  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.836410 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5393: real time    0.6363
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36857.81 KBytes
  max/ min on nodes  :       4624.31       4592.81

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   17.8853: real time   18.1974


--------------------------------------- Iteration   4840(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0666
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    3.7655: real time    3.7660
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8968: real time    3.9241

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.7179768E-01  (-0.6846703E-02)
 number of electron     896.0000526 magnetization 
 augmentation part      199.8425128 magnetization 

  free energy =  -0.143216329305E+04  energy without entropy=  -0.143212407594E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4840(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0678
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.5469: real time    3.5472
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0606: real time    0.0608
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6865: real time    3.7113

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1053440E-01  (-0.1132471E-01)
 number of electron     896.0000527 magnetization 
 augmentation part      199.8405061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.1539  2.1539  1.9833  1.9833  1.6448  1.6448  1.3978  1.3978  1.2360  1.2360
  0.8249  0.8249  0.8684  0.6064  0.6064  0.7718  0.7718  0.6368  0.6368  0.6165
  0.3932  0.3932  0.5396  0.5396  0.3016  0.3016  0.2741  0.4384  0.4384  0.4968
  0.4453  0.4453  0.3229  0.3475  0.3475  0.4223  0.4223  0.4145  0.3889

  free energy =  -0.143217382744E+04  energy without entropy=  -0.143213446095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4840(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0746
    SETDIJ:  cpu time    0.0249: real time    0.0252
     EDDAV:  cpu time    3.3876: real time    3.3882
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5314: real time    3.5595

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5401240E-03  (-0.6964075E-03)
 number of electron     896.0000527 magnetization 
 augmentation part      199.8404500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8120
  2.0296  2.0296  1.9500  1.9500  1.8654  1.5497  1.5497  1.2526  1.1137  1.1137
  0.7709  0.7709  0.7828  0.6618  0.6618  0.5064  0.5064  0.6218  0.2346  0.2346
  0.4783  0.4783  0.3856  0.3856  0.4751  0.4751  0.5073  0.4164  0.4164  0.3513
  0.3513  0.3395  0.3964  0.3964  0.4115

  free energy =  -0.143217436757E+04  energy without entropy=  -0.143213491393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4840(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0774
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.2998: real time    2.3001
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3778: real time    2.4060

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4919168E-04  (-0.8167006E-04)
 number of electron     896.0000527 magnetization 
 augmentation part      199.8404500 magnetization 

  free energy =  -0.143217441676E+04  energy without entropy=  -0.143213507392E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5574: real time    0.5575
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17070.26336-17022.18796-17213.84330  -133.58680  -506.83620  -269.49362
  Hartree  2652.56862  2709.84035  2551.37946   -61.68513  -401.83406  -213.48447
  E(xc)   -3993.95196 -3994.95216 -3994.92139     2.87413    -3.00327     0.71820
  Local    2135.10174  2030.25572  2377.38466   186.20209   911.52071   470.27718
  n-local -2687.74414 -2687.74414 -2687.74414     0.00000     0.00000     0.00000
  augment  1408.23626  1408.23626  1408.23626     0.00000     0.00000     0.00000
  Kinetic 10520.92826 10525.13949 10514.29911    -2.16290     2.92174     3.02233
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.75605    -7.04390   -20.84082    -8.35861     2.76892    -8.96038
  in kB      -7.64065    -5.00369   -14.80445    -5.93761     1.96692    -6.36508
  external pressure =       -9.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.51 kB
  Total+kin.    11.206      12.266       5.058      -5.686       1.260      -4.357


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.17441676 eV

  energy  without entropy=    -1432.13507392  energy(sigma->0) =    -1432.16130248
 
 d Force =-0.6024168E-01[-0.196E+00, 0.755E-01]  d Energy =-0.6068043E-01 0.439E-03
 d Force =-0.3041415E+01[-0.514E+01,-0.946E+00]  d Ewald  =-0.3042229E+01 0.814E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1163


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0008
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.174417  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.775729 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5410: real time    0.6292
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4623.19       4589.58

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4514: real time   15.7310


--------------------------------------- Iteration   4841(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0695
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8203: real time    3.8207
       DOS:  cpu time    0.0023: real time    0.0032
    CHARGE:  cpu time    0.0618: real time    0.0619
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9534: real time    3.9836

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.6526184E-01  (-0.7111042E-02)
 number of electron     896.0000433 magnetization 
 augmentation part      199.8489743 magnetization 

  free energy =  -0.143210910573E+04  energy without entropy=  -0.143208279873E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4841(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0493: real time    0.0895
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5699: real time    3.5702
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0602: real time    0.0611
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7143: real time    3.7563

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.1062066E-01  (-0.1132857E-01)
 number of electron     896.0000433 magnetization 
 augmentation part      199.8468513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.0245  2.0245  2.0122  2.0122  1.7132  1.6518  1.6518  1.1489  1.1204  1.1204
  0.8491  0.8491  0.7945  0.7491  0.7491  0.6563  0.6563  0.4821  0.4821  0.5564
  0.2266  0.4135  0.4135  0.2641  0.4690  0.4690  0.3948  0.3948  0.3674  0.3674
  0.4400  0.4400  0.4181  0.4181  0.3429  0.3792  0.3792

  free energy =  -0.143211972639E+04  energy without entropy=  -0.143209353744E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4841(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0806
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5156: real time    3.5160
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6477: real time    3.6924

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.4657547E-03  (-0.6283569E-03)
 number of electron     896.0000434 magnetization 
 augmentation part      199.8481510 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8035
  2.0624  2.0435  2.0435  1.9038  1.9038  1.5727  1.5727  1.1876  1.1290  1.1290
  0.9190  0.9190  0.7734  0.7734  0.7723  0.6402  0.6402  0.5246  0.5246  0.2045
  0.4143  0.4143  0.5461  0.4664  0.4664  0.3251  0.3251  0.3989  0.3989  0.3244
  0.3244  0.4568  0.4568  0.3492  0.3814  0.3814  0.4363  0.4293

  free energy =  -0.143212019214E+04  energy without entropy=  -0.143209400272E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4841(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0750
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2836: real time    2.2838
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3580: real time    2.3873

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.2579823E-04  (-0.6343360E-04)
 number of electron     896.0000434 magnetization 
 augmentation part      199.8481510 magnetization 

  free energy =  -0.143212021794E+04  energy without entropy=  -0.143209401101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5573: real time    0.5574
    STRESS:  cpu time    0.1985: real time    0.1984
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.08099-17033.69796-17191.58605  -127.45247  -504.58478  -273.68098
  Hartree  2647.35455  2701.08950  2568.09558   -58.93407  -399.51041  -214.13966
  E(xc)   -3994.10070 -3995.28909 -3995.04079     2.93139    -3.07204     0.66750
  Local    2148.49194  2051.13173  2338.53180   177.58372   907.31180   474.92964
  n-local -2688.56146 -2688.56146 -2688.56146     0.00000     0.00000     0.00000
  augment  1408.23683  1408.23683  1408.23683     0.00000     0.00000     0.00000
  Kinetic 10521.33474 10526.20409 10515.53619    -1.85237     2.92085     2.95239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.95657    -6.51785   -20.41937    -7.72380     3.06542    -9.27109
  in kB      -7.78309    -4.63000   -14.50507    -5.48667     2.17754    -6.58580
  external pressure =       -8.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.69 kB
  Total+kin.    11.150      12.628       5.287      -5.338       1.296      -4.716


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.12021794 eV

  energy  without entropy=    -1432.09401101  energy(sigma->0) =    -1432.11148230
 
 d Force =-0.5348805E-01[-0.188E+00, 0.814E-01]  d Energy =-0.5419882E-01 0.711E-03
 d Force =-0.2929045E+01[-0.502E+01,-0.841E+00]  d Ewald  =-0.2929992E+01 0.947E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1289


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0034

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.120218  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.721531 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5479: real time    0.6479
    FEWALD:  cpu time    0.0085: real time    0.0085

 real space projection operators:
  total allocation   :      36841.64 KBytes
  max/ min on nodes  :       4622.34       4588.45

    ORTHCH:  cpu time    0.2539: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6355: real time   16.0017


--------------------------------------- Iteration   4842(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0709
    SETDIJ:  cpu time    0.0246: real time    0.0246
     EDDAV:  cpu time    3.6686: real time    3.6689
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8009: real time    3.8310

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.5442161E-01  (-0.5864780E-02)
 number of electron     896.0000273 magnetization 
 augmentation part      199.8603425 magnetization 

  free energy =  -0.143206577053E+04  energy without entropy=  -0.143205144035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4842(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.5824: real time    3.5827
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0076: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7268: real time    3.7499

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.9263459E-02  (-0.9928095E-02)
 number of electron     896.0000273 magnetization 
 augmentation part      199.8566392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.1091  2.0742  2.0742  1.6747  1.6747  1.6282  1.2956  1.2956  1.0369  1.0369
  0.7587  0.7587  0.7437  0.7437  0.7610  0.4483  0.4483  0.5682  0.5682  0.2524
  0.4509  0.4509  0.5032  0.5032  0.4014  0.4014  0.3129  0.3129  0.4299  0.4299
  0.3356  0.4489  0.3690  0.3925  0.3925

  free energy =  -0.143207503399E+04  energy without entropy=  -0.143206076935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4842(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0963: real time    0.1572
    SETDIJ:  cpu time    0.0247: real time    0.0250
     EDDAV:  cpu time    3.3942: real time    3.3948
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0632: real time    0.0633
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5873: real time    3.6494

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4734407E-03  (-0.5955191E-03)
 number of electron     896.0000273 magnetization 
 augmentation part      199.8576570 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.0941  2.0941  1.9580  1.9580  1.6313  1.6313  1.2871  1.2871  0.9863  0.9863
  0.8770  0.8770  0.7627  0.7627  0.7638  0.4318  0.4318  0.5985  0.5985  0.4407
  0.4407  0.2487  0.5156  0.5156  0.3165  0.3165  0.3957  0.3957  0.4175  0.4175
  0.3306  0.4381  0.4381  0.3757  0.4034  0.4034

  free energy =  -0.143207550743E+04  energy without entropy=  -0.143206124487E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4842(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0682
    SETDIJ:  cpu time    0.0242: real time    0.0253
     EDDAV:  cpu time    2.2171: real time    2.2175
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2799: real time    2.3133

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4325976E-04  (-0.7091212E-04)
 number of electron     896.0000273 magnetization 
 augmentation part      199.8576570 magnetization 

  free energy =  -0.143207555069E+04  energy without entropy=  -0.143206130833E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5607: real time    0.5609
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17087.51832-17044.24718-17168.78284  -120.96052  -502.02093  -277.07125
  Hartree  2641.12527  2692.84245  2585.44047   -56.32140  -397.22307  -214.36670
  E(xc)   -3994.24057 -3995.61776 -3995.13967     2.96139    -3.11246     0.60762
  Local    2164.53253  2070.62111  2298.50917   168.82495   902.85900   478.53020
  n-local -2689.47521 -2689.47521 -2689.47521     0.00000     0.00000     0.00000
  augment  1408.25217  1408.25217  1408.25217     0.00000     0.00000     0.00000
  Kinetic 10521.83440 10527.22077 10516.80943    -1.49905     2.75792     2.85153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.12121    -6.03512   -20.01797    -6.99463     3.26045    -9.44861
  in kB      -7.90004    -4.28710   -14.21993    -4.96869     2.31609    -6.71190
  external pressure =       -8.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =      9.86 kB
  Total+kin.    11.105      12.980       5.497      -4.944       1.268      -4.999


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.07555069 eV

  energy  without entropy=    -1432.06130833  energy(sigma->0) =    -1432.07080324
 
 d Force =-0.4400365E-01[-0.178E+00, 0.900E-01]  d Energy =-0.4466725E-01 0.664E-03
 d Force =-0.2815580E+01[-0.490E+01,-0.735E+00]  d Ewald  =-0.2816641E+01 0.106E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1138


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.075551  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.676863 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5470: real time    0.6326
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36839.81 KBytes
  max/ min on nodes  :       4617.84       4590.84

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3732: real time   15.6933


--------------------------------------- Iteration   4843(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0711
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7824: real time    3.7827
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9126: real time    3.9432

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.4282617E-01  (-0.5982607E-02)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8701181 magnetization 

  free energy =  -0.143203268126E+04  energy without entropy=  -0.143202945201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4843(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0715
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6195: real time    3.6199
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0601: real time    0.0602
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7608: real time    3.7868

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9463536E-02  (-0.1011304E-01)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8654013 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8038
  2.2081  2.0894  2.0894  1.8161  1.6199  1.6199  1.3301  1.3301  1.0899  1.0899
  0.6256  0.6256  0.8286  0.8286  0.8053  0.8053  0.8283  0.3899  0.3899  0.6084
  0.6084  0.5496  0.5496  0.4755  0.4755  0.3858  0.3858  0.4197  0.4197  0.4225
  0.3398  0.3398  0.3834  0.3834  0.3194  0.3510  0.3510  0.3673

  free energy =  -0.143204214479E+04  energy without entropy=  -0.143203878035E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4843(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4580: real time    3.4583
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.5888: real time    3.6287

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4692028E-03  (-0.5880813E-03)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8677342 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.1634  2.1634  2.1436  1.8034  1.6532  1.6532  1.3061  1.3061  1.1512  1.1512
  0.6889  0.6889  0.8196  0.8196  0.8508  0.7491  0.7491  0.4501  0.4501  0.5527
  0.5527  0.5846  0.5846  0.4639  0.4639  0.3601  0.3601  0.3970  0.3970  0.2952
  0.4139  0.4139  0.3952  0.3952  0.3504  0.3504  0.3495  0.3495  0.3703

  free energy =  -0.143204261400E+04  energy without entropy=  -0.143203905699E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4843(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0460: real time    0.0860
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2738: real time    2.2741
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3474: real time    2.3814

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3332080E-04  (-0.6807353E-04)
 number of electron     896.0000139 magnetization 
 augmentation part      199.8677342 magnetization 

  free energy =  -0.143204264732E+04  energy without entropy=  -0.143203915399E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5654: real time    0.5656
    STRESS:  cpu time    0.1992: real time    0.1992
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.55439-17053.56324-17145.72546  -114.21408  -499.20141  -279.76300
  Hartree  2633.61273  2685.90807  2602.85190   -53.76289  -395.06984  -214.33133
  E(xc)   -3994.36939 -3995.92925 -3995.21537     2.96332    -3.12647     0.53834
  Local    2183.50581  2087.65125  2258.25359   159.93562   898.33993   481.32173
  n-local -2690.43107 -2690.43107 -2690.43107     0.00000     0.00000     0.00000
  augment  1408.29147  1408.29147  1408.29147     0.00000     0.00000     0.00000
  Kinetic 10522.39108 10528.09347 10518.09976    -1.11059     2.42633     2.73972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.18524    -5.61078   -19.50665    -6.18862     3.36855    -9.49454
  in kB      -7.94553    -3.98566   -13.85671    -4.39614     2.39288    -6.74453
  external pressure =       -8.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.07 kB
  Total+kin.    11.114      13.314       5.780      -4.519       1.184      -5.205


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.04264732 eV

  energy  without entropy=    -1432.03915399  energy(sigma->0) =    -1432.04148287
 
 d Force =-0.3260150E-01[-0.166E+00, 0.101E+00]  d Energy =-0.3290337E-01 0.302E-03
 d Force =-0.2703936E+01[-0.478E+01,-0.630E+00]  d Ewald  =-0.2705074E+01 0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1382


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.042647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.643960 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5387: real time    0.6627
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36838.55 KBytes
  max/ min on nodes  :       4621.36       4592.53

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5771: real time   15.9431


--------------------------------------- Iteration   4844(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0822
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.7499: real time    3.7502
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8803: real time    3.9217

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2813746E-01  (-0.4343454E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.8799183 magnetization 

  free energy =  -0.143201447654E+04  energy without entropy=  -0.143202103383E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4844(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0726
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6241: real time    3.6244
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7550: real time    3.7915

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8120561E-02  (-0.8891334E-02)
 number of electron     896.0000051 magnetization 
 augmentation part      199.8725576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.2653  2.0452  2.0452  1.6504  1.6504  1.6583  1.1981  1.1981  1.0768  1.0768
  0.8014  0.8014  0.8401  0.8401  0.6047  0.6047  0.7137  0.7137  0.6369  0.5108
  0.5108  0.3445  0.3445  0.4442  0.4442  0.2957  0.4005  0.4005  0.3263  0.3548
  0.3548  0.4455  0.4069  0.4069  0.4040  0.3820

  free energy =  -0.143202259710E+04  energy without entropy=  -0.143202914258E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4844(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0749
    SETDIJ:  cpu time    0.0250: real time    0.0267
     EDDAV:  cpu time    3.3738: real time    3.3742
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5029: real time    3.5442

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4035452E-03  (-0.5168775E-03)
 number of electron     896.0000051 magnetization 
 augmentation part      199.8749628 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8176
  2.2624  2.0545  2.0545  1.6699  1.6699  1.5289  1.2538  1.2538  1.1775  1.1107
  1.1107  0.9101  0.6858  0.6858  0.7837  0.7837  0.6930  0.6930  0.6223  0.4957
  0.4957  0.5095  0.5095  0.3880  0.3880  0.4303  0.4303  0.3579  0.3579  0.2991
  0.3196  0.3591  0.3591  0.3760  0.3760  0.4053  0.3905

  free energy =  -0.143202300064E+04  energy without entropy=  -0.143202976792E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4844(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0541: real time    0.0857
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2754: real time    2.2757
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3570: real time    2.3892

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1912502E-04  (-0.7158531E-04)
 number of electron     896.0000051 magnetization 
 augmentation part      199.8749628 magnetization 

  free energy =  -0.143202301977E+04  energy without entropy=  -0.143202961557E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5556: real time    0.5558
    STRESS:  cpu time    0.1957: real time    0.1957
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17111.12990-17061.40284-17122.71496  -107.31929  -496.18050  -281.85569
  Hartree  2625.09104  2679.74191  2620.56793   -51.46999  -392.75875  -213.99213
  E(xc)   -3994.49113 -3996.22636 -3995.27464     2.93348    -3.11289     0.46000
  Local    2204.95907  2102.45098  2217.65082   151.23313   893.51305   483.37900
  n-local -2691.37670 -2691.37670 -2691.37670     0.00000     0.00000     0.00000
  augment  1408.31494  1408.31494  1408.31494     0.00000     0.00000     0.00000
  Kinetic 10522.94052 10528.76120 10519.40867    -0.69374     1.90994     2.63116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.32365    -5.36835   -19.05543    -5.31641     3.37084    -9.37765
  in kB      -8.04384    -3.81345   -13.53618    -3.77656     2.39451    -6.66149
  external pressure =       -8.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.20 kB
  Total+kin.    11.051      13.549       6.012      -4.071       1.031      -5.308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.02301977 eV

  energy  without entropy=    -1432.02961557  energy(sigma->0) =    -1432.02521837
 
 d Force =-0.1989232E-01[-0.153E+00, 0.113E+00]  d Energy =-0.1962755E-01-0.265E-03
 d Force =-0.2594281E+01[-0.466E+01,-0.528E+00]  d Ewald  =-0.2595455E+01 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1577


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0040

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.023020  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.624332 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5396: real time    0.7127
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36842.91 KBytes
  max/ min on nodes  :       4624.73       4591.69

    ORTHCH:  cpu time    0.2610: real time    0.2610
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.4581: real time   15.9168


--------------------------------------- Iteration   4845(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.1060
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7587: real time    3.7591
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8874: real time    3.9534

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1456243E-01  (-0.4665336E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.8829486 magnetization 

  free energy =  -0.143200843821E+04  energy without entropy=  -0.143202472405E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4845(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0718
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6219: real time    3.6222
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7527: real time    3.7886

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8535907E-02  (-0.9301325E-02)
 number of electron     895.9999993 magnetization 
 augmentation part      199.8814668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8324
  2.2473  2.0357  2.0357  1.7805  1.7391  1.5832  1.5832  1.2262  1.2262  1.1704
  1.1704  1.0629  0.7937  0.7937  0.7344  0.7344  0.7810  0.5992  0.5992  0.6629
  0.6629  0.6047  0.5299  0.3479  0.3479  0.3918  0.3918  0.4395  0.4395  0.2906
  0.4177  0.4177  0.3165  0.3697  0.3697  0.4029  0.4029  0.3945  0.3656

  free energy =  -0.143201697412E+04  energy without entropy=  -0.143203341870E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4845(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0466: real time    0.1100
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.5354: real time    3.5357
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0576: real time    0.0577
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6748: real time    3.7386

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3602831E-03  (-0.6053777E-03)
 number of electron     895.9999993 magnetization 
 augmentation part      199.8814218 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8440
  2.1507  2.1507  2.1273  1.8200  1.6483  1.4664  1.4664  1.2293  1.2293  1.1108
  1.1108  0.8283  0.8283  0.7980  0.7980  0.6672  0.6672  0.5332  0.5332  0.4701
  0.4701  0.3706  0.3706  0.5115  0.5115  0.3965  0.3965  0.3016  0.3257  0.3257
  0.3639  0.3639  0.4112  0.4112  0.3773

  free energy =  -0.143201733440E+04  energy without entropy=  -0.143203368066E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4845(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0464: real time    0.0713
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.5501: real time    2.5504
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.6238: real time    2.6493

 eigenvalue-minimisations  :  1096
 total energy-change (2. order) :-0.2974804E-05  (-0.9893122E-04)
 number of electron     895.9999993 magnetization 
 augmentation part      199.8814218 magnetization 

  free energy =  -0.143201733737E+04  energy without entropy=  -0.143203404543E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17125.14866-17067.55846-17100.05330  -100.38290  -493.00824  -283.44474
  Hartree  2614.88770  2674.82863  2638.08005   -49.25798  -390.57189  -213.45365
  E(xc)   -3994.61234 -3996.50859 -3995.31800     2.87182    -3.07574     0.38186
  Local    2229.38810  2114.26830  2177.47123   142.63493   888.76903   484.92672
  n-local -2692.29537 -2692.29537 -2692.29537     0.00000     0.00000     0.00000
  augment  1408.29110  1408.29110  1408.29110     0.00000     0.00000     0.00000
  Kinetic 10523.46263 10529.18089 10520.69834    -0.26447     1.23206     2.48029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.65830    -5.42498   -18.75743    -4.39860     3.34521    -9.10951
  in kB      -8.28157    -3.85368   -13.32449    -3.12458     2.37630    -6.47101
  external pressure =       -8.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     10.19 kB
  Total+kin.    10.826      13.604       6.126      -3.616       0.862      -5.313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.01733737 eV

  energy  without entropy=    -1432.03404543  energy(sigma->0) =    -1432.02290673
 
 d Force =-0.5979312E-02[-0.139E+00, 0.127E+00]  d Energy =-0.5682393E-02-0.297E-03
 d Force =-0.2486430E+01[-0.455E+01,-0.427E+00]  d Ewald  =-0.2487608E+01 0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0845: real time    0.1201


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0001
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.017337  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.618650 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5345: real time    0.6392
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4624.88       4593.23

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.9019: real time   16.3201


--------------------------------------- Iteration   4846(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0789
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7631: real time    3.7634
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8948: real time    3.9325

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2739696E-03  (-0.4926800E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.8897113 magnetization 

  free energy =  -0.143201760837E+04  energy without entropy=  -0.143204441696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4846(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0751
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6451: real time    3.6454
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7871: real time    3.8150

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8207334E-02  (-0.8966807E-02)
 number of electron     895.9999864 magnetization 
 augmentation part      199.8859504 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8425
  2.2738  2.1385  2.0154  2.0154  1.8457  1.4845  1.4845  1.3120  1.3120  1.0703
  1.0703  0.9681  0.8613  0.8613  0.6900  0.6900  0.5555  0.5555  0.6461  0.6461
  0.5202  0.5202  0.3951  0.3951  0.4852  0.3176  0.3176  0.2986  0.3120  0.4336
  0.4045  0.4045  0.3787  0.3787  0.3773  0.3773  0.3597

  free energy =  -0.143202581570E+04  energy without entropy=  -0.143205239176E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4846(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0700
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4782: real time    3.4785
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6084: real time    3.6431

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2616696E-03  (-0.6372255E-03)
 number of electron     895.9999864 magnetization 
 augmentation part      199.8870496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8364
  2.2697  2.1551  2.0479  2.0479  1.8560  1.4817  1.4817  1.3348  1.3348  1.0603
  1.0603  0.9982  0.7376  0.7376  0.8547  0.8547  0.5784  0.5784  0.6481  0.6481
  0.5127  0.5127  0.3111  0.3111  0.3942  0.3942  0.4881  0.4078  0.4078  0.4238
  0.4238  0.2966  0.3113  0.3436  0.3436  0.3709  0.3709  0.3947

  free energy =  -0.143202607737E+04  energy without entropy=  -0.143205262862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4846(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0705
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3560: real time    2.3562
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4313: real time    2.4546

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.2876959E-04  (-0.7927077E-04)
 number of electron     895.9999864 magnetization 
 augmentation part      199.8870496 magnetization 

  free energy =  -0.143202610614E+04  energy without entropy=  -0.143205251703E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0623: real time    0.0623
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5680: real time    0.5682
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0418: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17140.48218-17071.86799-17078.03535   -93.50802  -489.72850  -284.61673
  Hartree  2604.20825  2670.83788  2655.32069   -47.23401  -388.46579  -212.85130
  E(xc)   -3994.71664 -3996.75181 -3995.33014     2.77516    -3.01824     0.29489
  Local    2255.50225  2123.32505  2138.12871   134.34446   884.05711   486.05568
  n-local -2693.18604 -2693.18604 -2693.18604     0.00000     0.00000     0.00000
  augment  1408.26098  1408.26098  1408.26098     0.00000     0.00000     0.00000
  Kinetic 10523.99797 10529.35040 10521.96537     0.15327     0.41328     2.31709
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.04688    -5.66300   -18.50726    -3.46914     3.25786    -8.80037
  in kB      -8.55760    -4.02276   -13.14678    -2.46433     2.31425    -6.25142
  external pressure =       -8.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     10.10 kB
  Total+kin.    10.539      13.565       6.194      -3.176       0.655      -5.294


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.02610614 eV

  energy  without entropy=    -1432.05251703  energy(sigma->0) =    -1432.03490977
 
 d Force = 0.9095829E-02[-0.123E+00, 0.142E+00]  d Energy = 0.8768768E-02 0.327E-03
 d Force =-0.2373439E+01[-0.442E+01,-0.322E+00]  d Ewald  =-0.2374624E+01 0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1306


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9999
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.026106  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.627419 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5485: real time    0.7604
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36843.75 KBytes
  max/ min on nodes  :       4628.11       4587.61

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.7051: real time   16.1678


--------------------------------------- Iteration   4847(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0823
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7653: real time    3.7656
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8935: real time    3.9377

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1469291E-01  (-0.4738341E-02)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8939360 magnetization 

  free energy =  -0.143204077028E+04  energy without entropy=  -0.143207628624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4847(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0806
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6450: real time    3.6453
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7908: real time    3.8212

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8772411E-02  (-0.9556782E-02)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8905290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8168
  2.2350  2.1831  2.0097  2.0097  1.5250  1.5250  1.2362  1.2362  0.8481  0.8481
  1.0569  1.0054  0.7870  0.7870  0.6492  0.6492  0.6543  0.6543  0.4556  0.4556
  0.5114  0.5114  0.4929  0.2664  0.3410  0.3410  0.3835  0.3835  0.2916  0.3020
  0.4218  0.4218  0.3598  0.3759  0.3748

  free energy =  -0.143204954269E+04  energy without entropy=  -0.143208554104E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4847(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0903
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.4895: real time    3.4899
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6195: real time    3.6745

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3794076E-03  (-0.6075792E-03)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8909572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8115
  2.1872  2.1872  2.0237  2.0237  1.5333  1.5333  1.2426  1.2426  1.0220  1.0220
  0.8842  0.8842  0.7218  0.7218  0.7463  0.7463  0.6860  0.6860  0.5667  0.5667
  0.4400  0.4400  0.4759  0.3972  0.3972  0.4266  0.4266  0.3309  0.3309  0.2677
  0.2928  0.4003  0.3136  0.3490  0.3490  0.3505

  free energy =  -0.143204992210E+04  energy without entropy=  -0.143208602926E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4847(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0821
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3704: real time    2.3706
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4338: real time    2.4800

 eigenvalue-minimisations  :   992
 total energy-change (2. order) : 0.2693363E-05  (-0.7465713E-04)
 number of electron     895.9999705 magnetization 
 augmentation part      199.8909572 magnetization 

  free energy =  -0.143204991941E+04  energy without entropy=  -0.143208599661E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5605: real time    0.5607
    STRESS:  cpu time    0.2109: real time    0.2109
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17156.96881-17074.22139-17056.94075   -86.79180  -486.37821  -285.44443
  Hartree  2592.27798  2668.48323  2672.20169   -45.56740  -386.48520  -212.03624
  E(xc)   -3994.79873 -3996.95602 -3995.29978     2.65188    -2.94914     0.20383
  Local    2283.98829  2128.82727  2100.08555   126.68733   879.42755   486.73481
  n-local -2694.02350 -2694.02350 -2694.02350     0.00000     0.00000     0.00000
  augment  1408.24092  1408.24092  1408.24092     0.00000     0.00000     0.00000
  Kinetic 10524.53133 10529.27653 10523.12826     0.51920    -0.47756     2.11121
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.38399    -6.00443   -18.23909    -2.50079     3.13744    -8.43081
  in kB      -8.79707    -4.26530   -12.95629    -1.77646     2.22870    -5.98889
  external pressure =       -8.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     10.01 kB
  Total+kin.    10.265      13.490       6.263      -2.730       0.428      -5.235


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.04991941 eV

  energy  without entropy=    -1432.08599661  energy(sigma->0) =    -1432.06194514
 
 d Force = 0.2462314E-01[-0.108E+00, 0.157E+00]  d Energy = 0.2381327E-01 0.810E-03
 d Force =-0.2253042E+01[-0.430E+01,-0.209E+00]  d Ewald  =-0.2254196E+01 0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1160


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.049919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.651232 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5499: real time    0.6439
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36842.06 KBytes
  max/ min on nodes  :       4626.98       4589.02

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7274: real time   16.0999


--------------------------------------- Iteration   4848(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0803
    SETDIJ:  cpu time    0.0247: real time    0.0300
     EDDAV:  cpu time    3.7722: real time    3.7724
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0603
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9021: real time    3.9485

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.3042577E-01  (-0.4133493E-02)
 number of electron     895.9999627 magnetization 
 augmentation part      199.8987639 magnetization 

  free energy =  -0.143208034787E+04  energy without entropy=  -0.143212525890E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4848(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0795
    SETDIJ:  cpu time    0.0251: real time    0.0262
     EDDAV:  cpu time    3.6224: real time    3.6228
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7534: real time    3.7981

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8557076E-02  (-0.9244950E-02)
 number of electron     895.9999627 magnetization 
 augmentation part      199.8964464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8064
  2.2405  2.1819  2.0321  2.0321  1.5224  1.5224  1.2615  1.2615  1.0219  1.0219
  0.8385  0.8385  1.0221  1.0221  0.5890  0.5890  0.7236  0.7236  0.7209  0.7209
  0.4116  0.4116  0.3326  0.3326  0.4845  0.4387  0.4387  0.4256  0.4256  0.3797
  0.3797  0.2716  0.3064  0.3064  0.3996  0.3214  0.3451  0.3451

  free energy =  -0.143208890494E+04  energy without entropy=  -0.143213385157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4848(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0808
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4421: real time    3.4425
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5914: real time    3.6180

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3988444E-03  (-0.5301967E-03)
 number of electron     895.9999627 magnetization 
 augmentation part      199.8961205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.2411  2.1678  2.0429  2.0429  1.4835  1.4835  1.4149  1.2387  1.2387  1.0511
  1.0511  0.8514  0.8514  0.9255  0.7627  0.7627  0.6208  0.6208  0.7480  0.6704
  0.4796  0.4796  0.4340  0.4340  0.3291  0.3291  0.2745  0.3577  0.3577  0.3140
  0.3140  0.3080  0.4087  0.4087  0.4423  0.4423  0.3475  0.4195  0.3954

  free energy =  -0.143208930379E+04  energy without entropy=  -0.143213409345E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4848(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0816
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.1983: real time    2.1985
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2639: real time    2.3080

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3435387E-04  (-0.6008606E-04)
 number of electron     895.9999627 magnetization 
 augmentation part      199.8961205 magnetization 

  free energy =  -0.143208933814E+04  energy without entropy=  -0.143213415020E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5594: real time    0.5597
    STRESS:  cpu time    0.1979: real time    0.1979
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.42036-17074.55991-17037.03107   -80.32531  -482.98746  -285.98396
  Hartree  2579.81344  2667.62562  2687.94879   -44.18612  -384.80425  -210.89384
  E(xc)   -3994.84688 -3997.10580 -3995.21531     2.50147    -2.87094     0.10569
  Local    2313.89287  2130.81724  2064.35392   119.66722   875.08133   486.84229
  n-local -2694.74649 -2694.74649 -2694.74649     0.00000     0.00000     0.00000
  augment  1408.25692  1408.25692  1408.25692     0.00000     0.00000     0.00000
  Kinetic 10525.03299 10528.96600 10524.14852     0.83925    -1.40134     1.90194
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.64899    -6.37790   -17.91620    -1.50349     3.01733    -8.02789
  in kB      -8.98531    -4.53060   -12.72692    -1.06801     2.14338    -5.70268
  external pressure =       -8.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      9.93 kB
  Total+kin.    10.017      13.429       6.358      -2.284       0.204      -5.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.08933814 eV

  energy  without entropy=    -1432.13415020  energy(sigma->0) =    -1432.10427549
 
 d Force = 0.4011914E-01[-0.925E-01, 0.173E+00]  d Energy = 0.3941873E-01 0.700E-03
 d Force =-0.2118746E+01[-0.415E+01,-0.827E-01]  d Ewald  =-0.2119824E+01 0.108E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0851: real time    0.1222


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0055

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.089338  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.690651 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5496: real time    0.6921
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36853.73 KBytes
  max/ min on nodes  :       4629.38       4583.39

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5003: real time   15.9117


--------------------------------------- Iteration   4849(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1196
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7575: real time    3.7579
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8847: real time    3.9673

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4640147E-01  (-0.4506983E-02)
 number of electron     895.9999651 magnetization 
 augmentation part      199.9025640 magnetization 

  free energy =  -0.143213570526E+04  energy without entropy=  -0.143218703688E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4849(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0729
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6646: real time    3.6651
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7936: real time    3.8316

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8998403E-02  (-0.9684254E-02)
 number of electron     895.9999651 magnetization 
 augmentation part      199.8995989 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8017
  2.2226  2.0945  2.0945  1.7626  1.5521  1.5521  1.2208  1.1498  1.1498  0.9609
  0.9609  1.0446  0.7811  0.7811  0.6538  0.6538  0.7239  0.5352  0.5352  0.5617
  0.4003  0.4003  0.3476  0.3476  0.4570  0.4570  0.4464  0.3638  0.3638  0.3241
  0.3241  0.2870  0.2870  0.3965  0.3331  0.3331

  free energy =  -0.143214470366E+04  energy without entropy=  -0.143219619951E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4849(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0724
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4874: real time    3.4879
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0578: real time    0.0579
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6237: real time    3.6616

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3090603E-03  (-0.6051046E-03)
 number of electron     895.9999651 magnetization 
 augmentation part      199.9006934 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2206  2.0819  2.0819  1.8142  1.5766  1.5766  1.3535  1.3535  0.9594  0.9594
  1.0523  0.8794  0.8138  0.8138  0.7163  0.7163  0.5788  0.5788  0.7280  0.4203
  0.4203  0.4737  0.4737  0.3589  0.3589  0.3157  0.3157  0.4553  0.4553  0.3802
  0.3802  0.2837  0.2837  0.4190  0.3226  0.3550  0.3550

  free energy =  -0.143214501272E+04  energy without entropy=  -0.143219642689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4849(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0532: real time    0.0850
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.4267: real time    2.4269
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5070: real time    2.5325

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2598311E-04  (-0.7765578E-04)
 number of electron     895.9999651 magnetization 
 augmentation part      199.9006934 magnetization 

  free energy =  -0.143214503870E+04  energy without entropy=  -0.143219633625E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17192.62316-17072.87771-17018.54428   -74.18921  -479.57989  -286.26983
  Hartree  2567.05231  2668.13029  2703.00730   -42.85854  -383.31689  -209.88314
  E(xc)   -3994.86581 -3997.20466 -3995.07726     2.32904    -2.79197     0.00176
  Local    2344.78579  2129.42735  2030.74094   113.15572   870.88026   486.87079
  n-local -2695.38784 -2695.38784 -2695.38784     0.00000     0.00000     0.00000
  augment  1408.29492  1408.29492  1408.29492     0.00000     0.00000     0.00000
  Kinetic 10525.50751 10528.42199 10524.96616     1.06911    -2.29580     1.66468
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.86776    -6.82714   -17.63154    -0.49388     2.89571    -7.61573
  in kB      -9.14072    -4.84972   -12.52471    -0.35083     2.05699    -5.40990
  external pressure =       -8.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.85 kB
  Total+kin.     9.780      13.350       6.413      -1.844      -0.017      -5.065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.14503870 eV

  energy  without entropy=    -1432.19633625  energy(sigma->0) =    -1432.16213788
 
 d Force = 0.5587105E-01[-0.766E-01, 0.188E+00]  d Energy = 0.5570056E-01 0.170E-03
 d Force =-0.1965413E+01[-0.399E+01, 0.633E-01]  d Ewald  =-0.1966412E+01 0.999E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1586


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.145039  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.746351 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5305: real time    0.6955
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36857.53 KBytes
  max/ min on nodes  :       4629.38       4582.12

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.7675: real time   16.2576


--------------------------------------- Iteration   4850(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.1540
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8468: real time    3.8480
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0599
    MIXING:  cpu time    0.0023: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.9752: real time    4.0938

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.6258995E-01  (-0.5392547E-02)
 number of electron     895.9999746 magnetization 
 augmentation part      199.9055371 magnetization 

  free energy =  -0.143220760266E+04  energy without entropy=  -0.143226195335E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4850(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0751
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6538: real time    3.6544
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8242

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9465940E-02  (-0.1026002E-01)
 number of electron     895.9999746 magnetization 
 augmentation part      199.8988592 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8052
  2.2294  2.0981  2.0981  1.5990  1.5990  1.6310  1.6310  1.3219  1.0796  1.0796
  1.1159  1.1159  0.8378  0.8378  0.7163  0.7163  0.7335  0.6183  0.6183  0.5664
  0.5664  0.4291  0.4291  0.5046  0.3364  0.3364  0.4664  0.2559  0.2840  0.2840
  0.3835  0.3835  0.3281  0.3281  0.3144  0.3326  0.3781  0.4096  0.4096

  free energy =  -0.143221706860E+04  energy without entropy=  -0.143227160710E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4850(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0629
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3799: real time    3.3802
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5103: real time    3.5386

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4389512E-03  (-0.5789156E-03)
 number of electron     895.9999746 magnetization 
 augmentation part      199.8998730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.2829  2.1695  1.8042  1.8042  1.6112  1.4396  1.3287  1.3287  1.1330  1.1330
  0.8216  0.8216  0.7045  0.7045  0.5852  0.5852  0.5846  0.5846  0.4268  0.4268
  0.5174  0.5174  0.2494  0.4044  0.4044  0.2814  0.3194  0.3194  0.4455  0.3477
  0.3477  0.4011  0.4011  0.3407  0.3667

  free energy =  -0.143221750755E+04  energy without entropy=  -0.143227212632E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4850(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0661
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3250: real time    2.3252
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3920: real time    2.4185

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.5479979E-04  (-0.6671336E-04)
 number of electron     895.9999746 magnetization 
 augmentation part      199.8998730 magnetization 

  free energy =  -0.143221756235E+04  energy without entropy=  -0.143227214795E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5638: real time    0.5640
    STRESS:  cpu time    0.2002: real time    0.2002
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17211.34433-17069.22249-17001.68847   -68.45328  -476.16967  -286.31785
  Hartree  2553.12814  2669.89393  2716.97242   -42.00100  -381.92749  -208.66436
  E(xc)   -3994.87465 -3997.27500 -3994.91388     2.13172    -2.71967    -0.09962
  Local    2377.09888  2124.55082  1999.63779   107.58701   866.71673   486.50051
  n-local -2695.86801 -2695.86801 -2695.86801     0.00000     0.00000     0.00000
  augment  1408.25352  1408.25352  1408.25352     0.00000     0.00000     0.00000
  Kinetic 10525.83322 10527.63980 10525.54959     1.23855    -3.09769     1.41642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.40470    -7.65891   -17.68852     0.50300     2.80221    -7.16491
  in kB      -9.52214    -5.44057   -12.56519     0.35731     1.99057    -5.08965
  external pressure =       -9.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.51 kB
  Total+kin.     9.294      13.033       6.215      -1.423      -0.216      -4.947


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.21756235 eV

  energy  without entropy=    -1432.27214795  energy(sigma->0) =    -1432.23575755
 
 d Force = 0.7247284E-01[-0.590E-01, 0.204E+00]  d Energy = 0.7252365E-01-0.508E-04
 d Force =-0.1789086E+01[-0.381E+01, 0.233E+00]  d Ewald  =-0.1789986E+01 0.900E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0825: real time    0.1632


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9991
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.217562  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.818875 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5330: real time    0.6499
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36849.52 KBytes
  max/ min on nodes  :       4628.95       4585.50

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6250: real time   16.0905


--------------------------------------- Iteration   4851(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0796
    SETDIJ:  cpu time    0.0252: real time    0.0255
     EDDAV:  cpu time    3.7779: real time    3.7782
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9059: real time    3.9486

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8114989E-01  (-0.5226619E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.8991995 magnetization 

  free energy =  -0.143229865745E+04  energy without entropy=  -0.143235215610E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4851(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0804
    SETDIJ:  cpu time    0.0270: real time    0.0271
     EDDAV:  cpu time    3.6464: real time    3.6467
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7805: real time    3.8220

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8321121E-02  (-0.9134794E-02)
 number of electron     895.9999849 magnetization 
 augmentation part      199.8976290 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8033
  2.2616  2.1684  1.9074  1.9074  1.6663  1.4340  1.4340  1.3564  1.1518  1.1518
  0.8350  0.8350  0.8082  0.8082  0.7072  0.7072  0.5695  0.5695  0.4883  0.4883
  0.4425  0.4425  0.5040  0.5040  0.3255  0.3255  0.2669  0.2837  0.2837  0.2943
  0.4141  0.4141  0.4292  0.4292  0.3747  0.3747  0.3570

  free energy =  -0.143230697857E+04  energy without entropy=  -0.143236026825E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4851(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0663
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.4264: real time    3.4267
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5680: real time    3.5880

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3671521E-03  (-0.5298585E-03)
 number of electron     895.9999849 magnetization 
 augmentation part      199.8986139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  2.2340  2.1748  1.9291  1.9291  1.6476  1.4492  1.4492  1.3486  1.1620  1.1620
  0.9310  0.9310  0.8343  0.8343  0.6761  0.6761  0.5716  0.5716  0.4681  0.4681
  0.4723  0.4723  0.3344  0.3344  0.5057  0.5057  0.2610  0.2800  0.2800  0.2943
  0.4222  0.4222  0.3455  0.3807  0.3807  0.4017  0.4017  0.4140

  free energy =  -0.143230734572E+04  energy without entropy=  -0.143236092059E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4851(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0662
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2229: real time    2.2231
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2962: real time    2.3165

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2776712E-04  (-0.5514371E-04)
 number of electron     895.9999849 magnetization 
 augmentation part      199.8986139 magnetization 

  free energy =  -0.143230737349E+04  energy without entropy=  -0.143236092202E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.2066: real time    0.2066
    FORCOR:  cpu time    0.0666: real time    0.0667
    FORHAR:  cpu time    0.0425: real time    0.0426
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17230.33491-17063.69414-16986.63812   -63.17653  -472.76240  -286.12195
  Hartree  2539.00046  2673.03051  2729.85246   -41.45878  -380.54856  -207.37643
  E(xc)   -3994.84653 -3997.29118 -3994.69800     1.91489    -2.65016    -0.21288
  Local    2409.86259  2116.36614  1971.42276   102.86392   862.50899   485.77027
  n-local -2696.23423 -2696.23423 -2696.23423     0.00000     0.00000     0.00000
  augment  1408.23401  1408.23401  1408.23401     0.00000     0.00000     0.00000
  Kinetic 10526.02523 10526.69477 10525.94120     1.34656    -3.82627     1.23823
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.92486    -8.52562   -17.75140     1.49007     2.72160    -6.70277
  in kB      -9.89164    -6.05624   -12.60985     1.05848     1.93331    -4.76137
  external pressure =       -9.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      9.17 kB
  Total+kin.     8.800      12.721       6.003      -1.016      -0.402      -4.816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.30737349 eV

  energy  without entropy=    -1432.36092202  energy(sigma->0) =    -1432.32522300
 
 d Force = 0.9029924E-01[-0.402E-01, 0.221E+00]  d Energy = 0.8981113E-01 0.488E-03
 d Force =-0.1586842E+01[-0.360E+01, 0.430E+00]  d Ewald  =-0.1587639E+01 0.796E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1055


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.307373  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.908686 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5277: real time    0.6275
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4629.38       4589.16

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5081: real time   15.8272


--------------------------------------- Iteration   4852(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1320
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7883: real time    3.7886
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9146: real time    4.0104

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.9762423E-01  (-0.5097562E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.9003179 magnetization 

  free energy =  -0.143240496995E+04  energy without entropy=  -0.143245286794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4852(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0691
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6595: real time    3.6599
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8011: real time    3.8234

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8853297E-02  (-0.9504333E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8954148 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7916
  2.3174  2.0863  1.7748  1.7748  1.5205  1.4480  1.4480  1.1376  1.1376  0.9177
  0.9177  0.8431  0.6393  0.6393  0.6784  0.6784  0.5583  0.5583  0.5708  0.5708
  0.4725  0.4725  0.2301  0.2650  0.3141  0.3141  0.3695  0.3695  0.4232  0.4232
  0.4084  0.4084  0.3119  0.3354  0.3700

  free energy =  -0.143241382325E+04  energy without entropy=  -0.143246197379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4852(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0393: real time    0.0647
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4198: real time    3.4201
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5518: real time    3.5782

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3796813E-03  (-0.5359074E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8961533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.3120  2.0863  1.8586  1.8586  1.5028  1.4340  1.4340  1.1361  1.1361  0.9070
  0.9070  0.8304  0.6717  0.6717  0.7490  0.7490  0.5414  0.5414  0.5746  0.5746
  0.4697  0.4697  0.3978  0.3978  0.2312  0.4324  0.4324  0.2663  0.3217  0.3217
  0.3123  0.3869  0.3869  0.3514  0.3514  0.3740

  free energy =  -0.143241420293E+04  energy without entropy=  -0.143246226099E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4852(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0640
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1777: real time    2.1779
       DOS:  cpu time    0.0019: real time    0.0052
    --------------------------------------------
      LOOP:  cpu time    2.2540: real time    2.2725

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3453464E-04  (-0.5730275E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.8961533 magnetization 

  free energy =  -0.143241423746E+04  energy without entropy=  -0.143246233902E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5653: real time    0.5655
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0069: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17249.33509-17056.44089-16973.53022   -58.40630  -469.35500  -285.65935
  Hartree  2524.80016  2677.38659  2741.50319   -41.22147  -379.40373  -206.01517
  E(xc)   -3994.77705 -3997.25509 -3994.43445     1.68333    -2.58935    -0.33327
  Local    2442.65479  2105.11735  1946.31991    99.00510   858.44615   484.64733
  n-local -2696.46289 -2696.46289 -2696.46289     0.00000     0.00000     0.00000
  augment  1408.22960  1408.22960  1408.22960     0.00000     0.00000     0.00000
  Kinetic 10526.03900 10525.60583 10526.18842     1.40683    -4.44929     1.14824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -14.48295    -9.45097   -17.81791     2.46749     2.64878    -6.21221
  in kB     -10.28809    -6.71358   -12.65710     1.75280     1.88158    -4.41289
  external pressure =       -9.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.81 kB
  Total+kin.     8.264      12.392       5.780      -0.615      -0.577      -4.660


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.41423746 eV

  energy  without entropy=    -1432.46233902  energy(sigma->0) =    -1432.43027131
 
 d Force = 0.1077841E+00[-0.229E-01, 0.238E+00]  d Energy = 0.1068640E+00 0.920E-03
 d Force =-0.1360744E+01[-0.338E+01, 0.654E+00]  d Ewald  =-0.1361370E+01 0.626E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1328


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.414237  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.015550 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5315: real time    0.6709
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36876.23 KBytes
  max/ min on nodes  :       4630.78       4587.89

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4767: real time   15.9216


--------------------------------------- Iteration   4853(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0813
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7540: real time    3.7544
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8812: real time    3.9290

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1141552E+00  (-0.4553821E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.8961190 magnetization 

  free energy =  -0.143252835810E+04  energy without entropy=  -0.143256723483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4853(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0801
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6847: real time    3.6851
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8212: real time    3.8559

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8771818E-02  (-0.9370042E-02)
 number of electron     895.9999895 magnetization 
 augmentation part      199.8920562 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.3084  2.0939  1.8620  1.8620  1.5873  1.5143  1.2476  1.2476  1.0111  1.0111
  1.0734  0.8761  0.8761  0.8736  0.6536  0.6536  0.6693  0.6693  0.5342  0.5342
  0.5078  0.5078  0.5204  0.5204  0.2446  0.2446  0.4619  0.3828  0.3828  0.3141
  0.3141  0.4040  0.4040  0.3281  0.3281  0.3259  0.3484  0.3895

  free energy =  -0.143253712992E+04  energy without entropy=  -0.143257585251E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4853(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0681
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.3910: real time    3.3913
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5222: real time    3.5544

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3805248E-03  (-0.5023170E-03)
 number of electron     895.9999895 magnetization 
 augmentation part      199.8931067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.3066  2.1009  1.9215  1.9215  1.7264  1.3850  1.2812  1.2812  1.0222  1.0222
  0.9995  0.9995  0.8441  0.8441  0.6667  0.6667  0.7164  0.7164  0.5173  0.5173
  0.5192  0.5192  0.5439  0.5439  0.2571  0.2571  0.3474  0.3474  0.3853  0.3853
  0.3030  0.3030  0.3229  0.3229  0.4228  0.4228  0.4135  0.4135  0.3780

  free energy =  -0.143253751044E+04  energy without entropy=  -0.143257629438E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4853(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0667
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2186: real time    2.2188
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2914: real time    2.3130

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3286178E-04  (-0.5064179E-04)
 number of electron     895.9999895 magnetization 
 augmentation part      199.8931067 magnetization 

  free energy =  -0.143253754330E+04  energy without entropy=  -0.143257623496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0591: real time    0.0591
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5622: real time    0.5625
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17268.07730-17047.64970-16962.46362   -54.17742  -465.93786  -284.89165
  Hartree  2510.65661  2683.17445  2751.62756   -41.01659  -378.50204  -204.40026
  E(xc)   -3994.66712 -3997.17141 -3994.13005     1.43839    -2.53635    -0.46084
  Local    2475.17605  2090.77740  1924.77986    95.68566   854.55776   482.86994
  n-local -2696.54911 -2696.54911 -2696.54911     0.00000     0.00000     0.00000
  augment  1408.24397  1408.24397  1408.24397     0.00000     0.00000     0.00000
  Kinetic 10525.77616 10524.39095 10526.30563     1.45408    -4.99682     1.18561
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.07221   -10.41494   -17.81723     3.38412     2.58468    -5.69719
  in kB     -10.70667    -7.39834   -12.65662     2.40394     1.83605    -4.04705
  external pressure =      -10.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      8.45 kB
  Total+kin.     7.692      12.055       5.597      -0.252      -0.741      -4.480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.53754330 eV

  energy  without entropy=    -1432.57623496  energy(sigma->0) =    -1432.55044052
 
 d Force = 0.1238621E+00[-0.653E-02, 0.254E+00]  d Energy = 0.1233058E+00 0.556E-03
 d Force =-0.1115096E+01[-0.313E+01, 0.899E+00]  d Ewald  =-0.1115577E+01 0.482E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0827: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.537543  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.138856 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5314: real time    0.6214
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36878.77 KBytes
  max/ min on nodes  :       4632.19       4585.64

    ORTHCH:  cpu time    0.2627: real time    0.2627
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4741: real time   15.7984


--------------------------------------- Iteration   4854(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0922
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7630: real time    3.7633
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8886: real time    3.9441

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1275625E+00  (-0.5729747E-02)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8912262 magnetization 

  free energy =  -0.143266507296E+04  energy without entropy=  -0.143269135367E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4854(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0480: real time    0.0698
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6549: real time    3.6552
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7952: real time    3.8195

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9760753E-02  (-0.1033819E-01)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8864974 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.2583  2.1043  2.1043  1.9334  1.6285  1.2673  1.2290  1.2290  1.1125  1.1125
  0.8717  0.8717  0.6626  0.6626  0.5588  0.5588  0.6691  0.6691  0.6816  0.4313
  0.4313  0.2615  0.2615  0.3715  0.3715  0.2796  0.4581  0.4581  0.3218  0.4449
  0.4449  0.3626  0.3626  0.3972  0.3972  0.4082

  free energy =  -0.143267483371E+04  energy without entropy=  -0.143270131433E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4854(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0912
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4322: real time    3.4326
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5694: real time    3.6183

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4251209E-03  (-0.5635758E-03)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8882920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7970
  2.2464  2.1297  2.1297  1.9298  1.6157  1.3692  1.2903  1.2903  1.1418  1.1418
  0.8407  0.8407  0.6394  0.6394  0.6976  0.6976  0.6558  0.6558  0.5061  0.5061
  0.5435  0.5435  0.4045  0.4045  0.2643  0.2643  0.2698  0.3756  0.3756  0.3105
  0.3506  0.3506  0.4248  0.4248  0.3989  0.3989  0.4214

  free energy =  -0.143267525883E+04  energy without entropy=  -0.143270171882E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4854(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0841
    SETDIJ:  cpu time    0.0251: real time    0.0266
     EDDAV:  cpu time    2.2898: real time    2.2900
       DOS:  cpu time    0.0018: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    2.3659: real time    2.4069

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3620329E-04  (-0.6049489E-04)
 number of electron     895.9999950 magnetization 
 augmentation part      199.8882920 magnetization 

  free energy =  -0.143267529504E+04  energy without entropy=  -0.143270183058E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0596: real time    0.0596
    FORLOC:  cpu time    0.0392: real time    0.0392
    FORNL :  cpu time    0.5683: real time    0.5686
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0420: real time    0.0422
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17286.29593-17037.54119-16953.49771   -50.51049  -462.49568  -283.76806
  Hartree  2496.79018  2689.79088  2760.21242   -41.12064  -377.69803  -202.64571
  E(xc)   -3994.52063 -3997.04068 -3993.79481     1.18283    -2.48595    -0.59380
  Local    2506.83281  2074.10011  1906.76893    93.19159   850.71062   480.48646
  n-local -2696.51612 -2696.51612 -2696.51612     0.00000     0.00000     0.00000
  augment  1408.26403  1408.26403  1408.26403     0.00000     0.00000     0.00000
  Kinetic 10525.24583 10523.07705 10526.39240     1.50599    -5.51306     1.34431
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.83131   -11.49741   -17.80233     4.24929     2.51790    -5.17681
  in kB     -11.24590    -8.16728   -12.64603     3.01852     1.78861    -3.67739
  external pressure =      -10.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      8.02 kB
  Total+kin.     6.991      11.647       5.419       0.086      -0.900      -4.288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.67529504 eV

  energy  without entropy=    -1432.70183058  energy(sigma->0) =    -1432.68414022
 
 d Force = 0.1381736E+00[ 0.775E-02, 0.269E+00]  d Energy = 0.1377517E+00 0.422E-03
 d Force =-0.8553780E+00[-0.287E+01, 0.116E+01]  d Ewald  =-0.8557035E+00 0.326E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1518


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0156

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.675295  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.276608 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5209: real time    0.6612
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36876.52 KBytes
  max/ min on nodes  :       4634.44       4580.30

    ORTHCH:  cpu time    0.2573: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5793: real time   16.0634


--------------------------------------- Iteration   4855(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0774
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7746: real time    3.7750
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9026: real time    3.9427

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1395292E+00  (-0.5806357E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8855696 magnetization 

  free energy =  -0.143281478804E+04  energy without entropy=  -0.143282804267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4855(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0831
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6536: real time    3.6539
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7970: real time    3.8323

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9181477E-02  (-0.9785591E-02)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8800950 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.2462  2.0995  2.0995  1.9155  1.6484  1.4398  1.4398  1.3686  1.1551  1.1551
  0.9376  0.9376  0.8007  0.8007  0.6973  0.6973  0.6566  0.6361  0.5103  0.5103
  0.5368  0.5368  0.4552  0.4552  0.2454  0.3713  0.3713  0.2696  0.2931  0.2931
  0.4188  0.4188  0.4383  0.4383  0.3675  0.3675  0.3893  0.3893  0.3160

  free energy =  -0.143282396952E+04  energy without entropy=  -0.143283742327E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4855(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0668
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3865: real time    3.3869
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5187: real time    3.5477

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4341926E-03  (-0.5520881E-03)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8807468 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7955
  2.2524  2.0980  2.0980  1.9082  1.5250  1.5250  1.1799  1.1799  1.0079  1.0079
  0.8939  0.7908  0.7908  0.5812  0.5812  0.6626  0.6626  0.5453  0.5453  0.4179
  0.4179  0.2522  0.2681  0.2681  0.3532  0.3532  0.4396  0.4396  0.3422  0.3422
  0.3823  0.3823  0.4779  0.4651  0.4041

  free energy =  -0.143282440371E+04  energy without entropy=  -0.143283775085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4855(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0882
    SETDIJ:  cpu time    0.0250: real time    0.0256
     EDDAV:  cpu time    2.3058: real time    2.3062
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3690: real time    2.4223

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5559326E-04  (-0.6768507E-04)
 number of electron     895.9999951 magnetization 
 augmentation part      199.8807468 magnetization 

  free energy =  -0.143282445930E+04  energy without entropy=  -0.143283790016E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0594: real time    0.0594
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5649: real time    0.5652
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17303.72936-17026.36238-16946.65386   -47.41254  -459.00826  -282.23113
  Hartree  2483.12238  2697.34954  2767.20373   -41.10479  -377.03649  -200.56825
  E(xc)   -3994.35124 -3996.87371 -3993.44718     0.92363    -2.43664    -0.73253
  Local    2537.49381  2055.18542  1892.33085    91.06692   846.95895   477.20882
  n-local -2696.36465 -2696.36465 -2696.36465     0.00000     0.00000     0.00000
  augment  1408.25920  1408.25920  1408.25920     0.00000     0.00000     0.00000
  Kinetic 10524.40850 10521.63957 10526.44020     1.57566    -6.04808     1.63771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.79282   -12.79849   -17.86318     5.04887     2.42949    -4.68538
  in kB     -11.92892    -9.09151   -12.68926     3.58651     1.72580    -3.32830
  external pressure =      -11.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      7.47 kB
  Total+kin.     6.141      11.091       5.184       0.392      -1.067      -4.108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.82445930 eV

  energy  without entropy=    -1432.83790016  energy(sigma->0) =    -1432.82893959
 
 d Force = 0.1495494E+00[ 0.187E-01, 0.280E+00]  d Energy = 0.1491643E+00 0.385E-03
 d Force =-0.5893992E+00[-0.261E+01, 0.143E+01]  d Ewald  =-0.5895523E+00 0.153E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0837: real time    0.1270


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9981
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.824459  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.425772 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5257: real time    0.6385
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36869.91 KBytes
  max/ min on nodes  :       4631.77       4579.31

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5296: real time   15.9055


--------------------------------------- Iteration   4856(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0667
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.8471: real time    3.8474
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0030: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.9756: real time    4.0181

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1459651E+00  (-0.5902728E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8745604 magnetization 

  free energy =  -0.143297036881E+04  energy without entropy=  -0.143297110065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4856(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0906
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6500: real time    3.6504
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7985: real time    3.8232

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9982057E-02  (-0.1058770E-01)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8708478 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2549  2.1389  2.0473  2.0473  1.5622  1.5622  1.1869  1.1869  1.0744  1.0744
  0.8488  0.8488  0.7462  0.7462  0.6004  0.6004  0.7061  0.7061  0.5538  0.5538
  0.4311  0.4311  0.5172  0.5172  0.2638  0.2638  0.2662  0.3610  0.3610  0.3377
  0.3377  0.4140  0.4140  0.3671  0.4169  0.3876  0.3876

  free energy =  -0.143298035087E+04  energy without entropy=  -0.143298119161E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4856(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0456: real time    0.0762
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4379: real time    3.4383
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5771: real time    3.6088

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4886066E-03  (-0.5922183E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8722191 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.2701  2.1274  2.0698  2.0698  1.6293  1.6293  1.1800  1.1800  1.0856  1.0856
  0.7839  0.7839  0.8228  0.8228  0.6003  0.6003  0.7469  0.7469  0.4427  0.4427
  0.5104  0.5104  0.5710  0.5710  0.2384  0.2709  0.2709  0.3625  0.3625  0.3355
  0.3355  0.4195  0.4195  0.3875  0.3875  0.4260  0.4260  0.3935

  free energy =  -0.143298083948E+04  energy without entropy=  -0.143298168168E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4856(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0666
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3047: real time    2.3049
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3684: real time    2.3997

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4372408E-04  (-0.6857790E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.8722191 magnetization 

  free energy =  -0.143298088320E+04  energy without entropy=  -0.143298175368E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5578: real time    0.5580
    STRESS:  cpu time    0.2042: real time    0.2042
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0055
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.12788-17014.37663-16941.91608   -44.87493  -455.45282  -280.21880
  Hartree  2470.20509  2705.55001  2772.63226   -41.42975  -376.56873  -198.32650
  E(xc)   -3994.15012 -3996.66600 -3993.07970     0.66551    -2.38511    -0.87201
  Local    2566.40543  2034.66737  1881.49075    89.74488   843.36628   473.13922
  n-local -2696.12408 -2696.12408 -2696.12408     0.00000     0.00000     0.00000
  augment  1408.26345  1408.26345  1408.26345     0.00000     0.00000     0.00000
  Kinetic 10523.31587 10520.15363 10526.50971     1.66198    -6.64758     2.04477
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -17.84373   -14.16373   -17.85517     5.76770     2.31204    -4.23333
  in kB     -12.67544   -10.06132   -12.68357     4.09714     1.64238    -3.00718
  external pressure =      -11.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      6.90 kB
  Total+kin.     5.228      10.489       4.995       0.661      -1.248      -3.944


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.98088320 eV

  energy  without entropy=    -1432.98175368  energy(sigma->0) =    -1432.98117336
 
 d Force = 0.1567782E+00[ 0.251E-01, 0.288E+00]  d Energy = 0.1564239E+00 0.354E-03
 d Force =-0.3249964E+00[-0.236E+01, 0.171E+01]  d Ewald  =-0.3250174E+00 0.210E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1393


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.980883  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.582196 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5345: real time    0.6647
    FEWALD:  cpu time    0.0086: real time    0.0088

 real space projection operators:
  total allocation   :      36879.47 KBytes
  max/ min on nodes  :       4632.61       4578.19

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6710: real time   16.0646


--------------------------------------- Iteration   4857(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0771
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7606: real time    3.7609
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8884: real time    3.9273

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1485556E+00  (-0.6411552E-02)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8665216 magnetization 

  free energy =  -0.143312939510E+04  energy without entropy=  -0.143311896267E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4857(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0683
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6450: real time    3.6453
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7750: real time    3.8084

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9546919E-02  (-0.1014396E-01)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8606651 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2154  2.0267  2.0267  1.9030  1.4214  1.3085  1.3085  1.0108  1.0108  0.8791
  0.8791  0.7897  0.7897  0.6303  0.6303  0.5185  0.5185  0.4452  0.4452  0.6123
  0.6123  0.6101  0.1993  0.4513  0.4513  0.2368  0.3386  0.3386  0.4288  0.4288
  0.3331  0.3852  0.3852  0.3637  0.3637

  free energy =  -0.143313894202E+04  energy without entropy=  -0.143312855459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4857(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0537: real time    0.0793
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4089: real time    3.4092
       DOS:  cpu time    0.0020: real time    0.0038
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5557: real time    3.5839

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4644558E-03  (-0.5726033E-03)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8616454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7779
  2.2373  2.0134  2.0134  1.9135  1.3938  1.3306  1.3306  1.0201  1.0201  0.8979
  0.8979  0.7051  0.7051  0.7848  0.7490  0.7490  0.5241  0.5241  0.4578  0.4578
  0.5568  0.5568  0.1812  0.4606  0.4606  0.2407  0.4043  0.4043  0.3400  0.3400
  0.3372  0.4296  0.4296  0.3797  0.3797  0.3772

  free energy =  -0.143313940647E+04  energy without entropy=  -0.143312917822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4857(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0736
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.2747: real time    2.2749
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3505: real time    2.3748

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4646211E-04  (-0.6431630E-04)
 number of electron     895.9999855 magnetization 
 augmentation part      199.8616454 magnetization 

  free energy =  -0.143313945293E+04  energy without entropy=  -0.143312924668E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.2061: real time    0.2061
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17335.25680-17001.85808-16939.23471   -42.87610  -451.80612  -277.67018
  Hartree  2457.99086  2714.38836  2776.20277   -41.59653  -376.19318  -195.71800
  E(xc)   -3993.92923 -3996.42544 -3992.70657     0.41580    -2.32952    -1.00578
  Local    2593.38287  2012.79768  1874.48432    88.65482   839.82229   468.06265
  n-local -2695.77511 -2695.77511 -2695.77511     0.00000     0.00000     0.00000
  augment  1408.26923  1408.26923  1408.26923     0.00000     0.00000     0.00000
  Kinetic 10522.03016 10518.60549 10526.58282     1.76350    -7.32737     2.52772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.91950   -15.62935   -17.80873     6.36150     2.16611    -3.80359
  in kB     -13.43962   -11.10243   -12.65058     4.51894     1.53871    -2.70191
  external pressure =      -12.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      6.31 kB
  Total+kin.     4.300       9.810       4.832       0.864      -1.441      -3.784


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.13945293 eV

  energy  without entropy=    -1433.12924668  energy(sigma->0) =    -1433.13605085
 
 d Force = 0.1587938E+00[ 0.259E-01, 0.292E+00]  d Energy = 0.1585697E+00 0.224E-03
 d Force =-0.7110297E-01[-0.211E+01, 0.197E+01]  d Ewald  =-0.7101198E-01-0.910E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0800: real time    0.1252


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.139453  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.740766 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5321: real time    0.6257
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36880.31 KBytes
  max/ min on nodes  :       4631.91       4579.73

    ORTHCH:  cpu time    0.2595: real time    0.2595
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.5352: real time   15.8521


--------------------------------------- Iteration   4858(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0958
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.8108: real time    3.8111
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9402: real time    3.9952

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1441583E+00  (-0.7158418E-02)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8538283 magnetization 

  free energy =  -0.143328356477E+04  energy without entropy=  -0.143326359314E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4858(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0819
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6673: real time    3.6677
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8037: real time    3.8448

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9984124E-02  (-0.1057452E-01)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8525978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2355  2.0215  1.9634  1.9634  1.4690  1.4690  1.3795  1.1282  1.1282  0.9608
  0.9608  0.8916  0.8916  0.7876  0.7492  0.7492  0.5580  0.5580  0.5331  0.5331
  0.1957  0.4460  0.4460  0.5277  0.5277  0.2305  0.3765  0.3765  0.3325  0.3325
  0.3535  0.3535  0.3914  0.3914  0.4685  0.4685  0.4524  0.4225

  free energy =  -0.143329354889E+04  energy without entropy=  -0.143327370411E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4858(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0471: real time    0.0683
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4361: real time    3.4364
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5782: real time    3.6004

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4606535E-03  (-0.6204132E-03)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8513244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7899
  2.1779  2.1779  1.9449  1.9449  1.4735  1.4735  1.3920  1.1215  1.1215  1.0209
  1.0209  0.8859  0.8859  0.7838  0.7701  0.7701  0.5620  0.5620  0.6101  0.6101
  0.2194  0.4606  0.4606  0.4874  0.4874  0.2667  0.3433  0.3433  0.5117  0.3252
  0.3252  0.4437  0.4437  0.3783  0.3783  0.3836  0.3836  0.4324  0.4229

  free energy =  -0.143329400955E+04  energy without entropy=  -0.143327405273E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4858(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0491: real time    0.0687
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3650: real time    2.3652
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4418: real time    2.4619

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4739617E-04  (-0.7677951E-04)
 number of electron     895.9999878 magnetization 
 augmentation part      199.8513244 magnetization 

  free energy =  -0.143329405694E+04  energy without entropy=  -0.143327412411E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5678: real time    0.5681
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17348.90233-16989.08057-16938.53321   -41.37908  -448.04431  -274.52765
  Hartree  2446.94655  2723.55352  2778.38574   -41.87065  -375.95800  -192.89813
  E(xc)   -3993.69278 -3996.15374 -3992.33155     0.18062    -2.26677    -1.13244
  Local    2617.81894  1990.24791  1870.85852    88.04970   836.39369   462.02467
  n-local -2695.32775 -2695.32775 -2695.32775     0.00000     0.00000     0.00000
  augment  1408.29278  1408.29278  1408.29278     0.00000     0.00000     0.00000
  Kinetic 10520.58421 10517.00333 10526.62680     1.86089    -8.10472     3.06569
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.91186   -17.09601   -17.66016     6.84148     2.01989    -3.46786
  in kB     -14.14455   -12.14429   -12.54504     4.85990     1.43485    -2.46342
  external pressure =      -12.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      5.77 kB
  Total+kin.     3.440       9.119       4.741       1.013      -1.628      -3.675


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.29405694 eV

  energy  without entropy=    -1433.27412411  energy(sigma->0) =    -1433.28741267
 
 d Force = 0.1549023E+00[ 0.205E-01, 0.289E+00]  d Energy = 0.1546040E+00 0.298E-03
 d Force = 0.1661783E+00[-0.189E+01, 0.222E+01]  d Ewald  = 0.1663412E+00-0.163E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.1122


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.294057  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.895370 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5413: real time    0.6405
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36884.95 KBytes
  max/ min on nodes  :       4634.30       4578.89

    ORTHCH:  cpu time    0.2591: real time    0.2591
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.7239: real time   16.0608


--------------------------------------- Iteration   4859(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0706
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8601: real time    3.8605
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9909: real time    4.0213

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1343721E+00  (-0.7349774E-02)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8439692 magnetization 

  free energy =  -0.143342838160E+04  energy without entropy=  -0.143339909153E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4859(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0599: real time    0.0851
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6418: real time    3.6421
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7946: real time    3.8192

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1010328E-01  (-0.1073586E-01)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8388535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7674
  2.1946  2.0880  1.6992  1.6992  1.4214  1.4214  1.0453  1.0453  1.1441  1.1441
  0.8829  0.8132  0.7715  0.6330  0.6330  0.4922  0.4922  0.5638  0.5638  0.6307
  0.6307  0.1920  0.2944  0.2944  0.4739  0.4739  0.3242  0.3242  0.3602  0.3602
  0.3904  0.3904  0.4607  0.4607  0.4094  0.4094

  free energy =  -0.143343848488E+04  energy without entropy=  -0.143340948431E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4859(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0683
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3973: real time    3.3976
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5276: real time    3.5595

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4841718E-03  (-0.6139737E-03)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8398668 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7669
  2.2138  2.0989  1.6866  1.6866  1.5086  1.5086  1.0951  1.0951  1.1364  1.1364
  0.8646  0.8646  0.6761  0.6761  0.5147  0.5147  0.5752  0.5752  0.6599  0.6320
  0.6320  0.1959  0.4712  0.4712  0.2850  0.2850  0.3297  0.3297  0.3736  0.3736
  0.4929  0.3393  0.4256  0.4256  0.3984  0.4131  0.4131

  free energy =  -0.143343896905E+04  energy without entropy=  -0.143340998614E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4859(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0657
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.3609: real time    2.3611
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4315: real time    2.4548

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5820041E-04  (-0.7402665E-04)
 number of electron     896.0000024 magnetization 
 augmentation part      199.8398668 magnetization 

  free energy =  -0.143343902725E+04  energy without entropy=  -0.143341012966E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17360.87458-16976.31234-16939.71241   -40.33292  -444.14429  -270.74222
  Hartree  2436.75886  2732.92063  2778.87314   -41.95870  -375.85073  -189.64976
  E(xc)   -3993.46040 -3995.86469 -3991.96558    -0.03612    -2.19876    -1.24228
  Local    2639.72895  1967.32086  1870.73829    87.54443   833.03283   454.81265
  n-local -2694.83726 -2694.83726 -2694.83726     0.00000     0.00000     0.00000
  augment  1408.29566  1408.29566  1408.29566     0.00000     0.00000     0.00000
  Kinetic 10519.10418 10515.38481 10526.63929     1.94244    -8.95950     3.61647
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.91606   -18.72382   -17.60035     7.15914     1.87955    -3.20514
  in kB     -14.85790   -13.30062   -12.50255     5.08555     1.33515    -2.27680
  external pressure =      -13.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      5.16 kB
  Total+kin.     2.581       8.299       4.587       1.075      -1.803      -3.602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.43902725 eV

  energy  without entropy=    -1433.41012966  energy(sigma->0) =    -1433.42939472
 
 d Force = 0.1451461E+00[ 0.959E-02, 0.281E+00]  d Energy = 0.1449703E+00 0.176E-03
 d Force = 0.3827739E+00[-0.169E+01, 0.245E+01]  d Ewald  = 0.3829580E+00-0.184E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1121


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.439027  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.040340 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5227: real time    0.6617
    FEWALD:  cpu time    0.0080: real time    0.0081

 real space projection operators:
  total allocation   :      36874.55 KBytes
  max/ min on nodes  :       4634.16       4575.94

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.6758: real time   16.0237


--------------------------------------- Iteration   4860(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0647
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.8102: real time    3.8106
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9376: real time    3.9673

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1203673E+00  (-0.5780332E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8308033 magnetization 

  free energy =  -0.143355933634E+04  energy without entropy=  -0.143352138542E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4860(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0486: real time    0.0892
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6599: real time    3.6602
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time    3.8019: real time    3.8458

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8826360E-02  (-0.9437708E-02)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8254952 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7679
  2.1632  2.1632  1.7099  1.7099  1.5234  1.5234  1.3412  1.3412  1.1300  1.1300
  0.7638  0.7638  0.8048  0.8048  0.6377  0.6377  0.7182  0.5730  0.5730  0.4784
  0.4784  0.1898  0.5879  0.5879  0.2544  0.2899  0.2899  0.4028  0.4028  0.4793
  0.3404  0.3404  0.3709  0.3709  0.4359  0.4359  0.4200  0.3898  0.3898

  free energy =  -0.143356816270E+04  energy without entropy=  -0.143353038393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4860(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0735
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3904: real time    3.3906
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5183: real time    3.5577

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4280121E-03  (-0.5252049E-03)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8269960 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1527  2.1527  1.7035  1.7035  1.4618  1.3761  1.3761  1.0515  1.0515  0.9439
  0.9439  0.8805  0.7428  0.7428  0.5606  0.5606  0.4743  0.4743  0.1642  0.6054
  0.6054  0.3727  0.3727  0.2839  0.2839  0.3319  0.3319  0.3590  0.3590  0.4070
  0.4070  0.3812  0.4482  0.4482  0.4361

  free energy =  -0.143356859071E+04  energy without entropy=  -0.143353075842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4860(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0816
    SETDIJ:  cpu time    0.0245: real time    0.0257
     EDDAV:  cpu time    2.2152: real time    2.2154
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2759: real time    2.3249

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3715693E-04  (-0.6043998E-04)
 number of electron     896.0000170 magnetization 
 augmentation part      199.8269960 magnetization 

  free energy =  -0.143356862787E+04  energy without entropy=  -0.143353085064E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5577: real time    0.5580
    STRESS:  cpu time    0.1972: real time    0.1972
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17371.00964-16963.81221-16942.65388   -39.67130  -440.08485  -266.27457
  Hartree  2428.10115  2742.14194  2778.00469   -42.08095  -375.66641  -185.88310
  E(xc)   -3993.23726 -3995.56373 -3991.61666    -0.22894    -2.12954    -1.33770
  Local    2658.32698  1944.70393  1873.72820    87.31896   829.46607   446.28583
  n-local -2694.27405 -2694.27405 -2694.27405     0.00000     0.00000     0.00000
  augment  1408.27968  1408.27968  1408.27968     0.00000     0.00000     0.00000
  Kinetic 10517.63170 10513.75955 10526.62242     1.99324    -9.85389     4.16410
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.81291   -20.39636   -17.54107     7.33101     1.73139    -3.04544
  in kB     -15.49498   -14.48872   -12.46044     5.20764     1.22991    -2.16335
  external pressure =      -14.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      4.56 kB
  Total+kin.     1.813       7.427       4.434       1.063      -1.977      -3.583


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.56862787 eV

  energy  without entropy=    -1433.53085064  energy(sigma->0) =    -1433.55603546
 
 d Force = 0.1300185E+00[-0.676E-02, 0.267E+00]  d Energy = 0.1296006E+00 0.418E-03
 d Force = 0.5762380E+00[-0.151E+01, 0.266E+01]  d Ewald  = 0.5763676E+00-0.130E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0814: real time    0.1614


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.568628  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.169940 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5332: real time    0.7174
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36873.42 KBytes
  max/ min on nodes  :       4635.42       4572.56

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.4944: real time   15.9909


--------------------------------------- Iteration   4861(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.1279
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7741: real time    3.7747
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8999: real time    3.9917

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1007830E+00  (-0.5447909E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8169862 magnetization 

  free energy =  -0.143366937374E+04  energy without entropy=  -0.143362244737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4861(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0711
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6500: real time    3.6503
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7925: real time    3.8167

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8486226E-02  (-0.9095506E-02)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8158247 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1510  2.1510  1.7125  1.7125  1.5175  1.3788  1.3788  1.0908  1.0908  0.9516
  0.9516  0.8040  0.8040  0.8491  0.7770  0.5917  0.5917  0.5634  0.5634  0.4591
  0.4591  0.1914  0.5646  0.2735  0.2735  0.3760  0.3760  0.4575  0.4290  0.4290
  0.3492  0.3492  0.3417  0.3417  0.4160  0.4160  0.3556

  free energy =  -0.143367785997E+04  energy without entropy=  -0.143363073488E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4861(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0458: real time    0.0663
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.4930: real time    3.4933
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6325: real time    3.6540

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.4024459E-03  (-0.5544755E-03)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8156936 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7700
  2.1495  2.1495  1.7076  1.7076  1.4965  1.4965  1.3437  1.0933  1.0933  0.9858
  0.9858  0.8667  0.8667  0.8074  0.8074  0.6854  0.6854  0.5621  0.5621  0.1765
  0.4509  0.4509  0.5669  0.3863  0.3863  0.2887  0.3145  0.3145  0.3421  0.3421
  0.3163  0.4421  0.4421  0.4431  0.3861  0.3861  0.3943  0.3794

  free energy =  -0.143367826241E+04  energy without entropy=  -0.143363153190E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4861(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0639
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2226: real time    2.2228
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2950: real time    2.3147

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1192085E-04  (-0.6277906E-04)
 number of electron     896.0000271 magnetization 
 augmentation part      199.8156936 magnetization 

  free energy =  -0.143367827433E+04  energy without entropy=  -0.143363145303E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17379.17478-16951.82388-16947.22557   -39.31475  -435.84744  -261.09677
  Hartree  2420.94062  2751.48488  2775.63757   -41.90883  -375.58049  -181.97146
  E(xc)   -3993.01413 -3995.23526 -3991.27072    -0.39562    -2.05623    -1.41184
  Local    2673.62101  1922.49439  1879.96358    86.92149   825.84105   436.85635
  n-local -2693.70236 -2693.70236 -2693.70236     0.00000     0.00000     0.00000
  augment  1408.30813  1408.30813  1408.30813     0.00000     0.00000     0.00000
  Kinetic 10516.28900 10512.14356 10526.57285     2.01603   -10.75750     4.66918
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.36398   -21.96201   -17.34799     7.31833     1.59940    -2.95454
  in kB     -15.88644   -15.60090   -12.32329     5.19864     1.13614    -2.09878
  external pressure =      -14.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      4.10 kB
  Total+kin.     1.307       6.609       4.379       0.951      -2.133      -3.594


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.67827433 eV

  energy  without entropy=    -1433.63145303  energy(sigma->0) =    -1433.66266723
 
 d Force = 0.1102082E+00[-0.275E-01, 0.248E+00]  d Energy = 0.1096465E+00 0.562E-03
 d Force = 0.7488774E+00[-0.135E+01, 0.284E+01]  d Ewald  = 0.7488771E+00 0.323E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1110


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9986
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.678274  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.279587 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5371: real time    0.6324
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4631.77       4574.11

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.5784: real time   15.9173


--------------------------------------- Iteration   4862(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0911
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8023: real time    3.8027
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9292: real time    3.9840

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.7768602E-01  (-0.5629856E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8102257 magnetization 

  free energy =  -0.143375594843E+04  energy without entropy=  -0.143369968366E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4862(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0818
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6292: real time    3.6295
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7651: real time    3.8066

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.8462037E-02  (-0.9055520E-02)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8055954 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7785
  2.0878  2.0878  1.7482  1.7482  1.6894  1.2169  1.2169  1.1637  0.9452  0.9452
  1.0436  0.7915  0.7915  0.8344  0.5831  0.5831  0.6478  0.6478  0.1844  0.5017
  0.5017  0.3847  0.3847  0.4630  0.4630  0.2666  0.3850  0.3850  0.2950  0.3177
  0.4330  0.3747  0.3747  0.3525  0.4088

  free energy =  -0.143376441047E+04  energy without entropy=  -0.143370828756E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4862(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0459: real time    0.0673
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4388: real time    3.4391
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5787: real time    3.6009

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4313086E-03  (-0.5474233E-03)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8064454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7740
  2.0981  2.0981  1.7261  1.7261  1.6704  1.3015  1.1917  1.1917  0.9474  0.9474
  1.0568  0.8359  0.8359  0.8396  0.5868  0.5868  0.6425  0.6425  0.1838  0.4845
  0.4845  0.3497  0.3497  0.2822  0.2822  0.4396  0.4396  0.4826  0.4826  0.3037
  0.4313  0.4313  0.3626  0.3626  0.3742  0.4117

  free energy =  -0.143376484178E+04  energy without entropy=  -0.143370856140E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4862(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0579
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3379: real time    2.3381
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4024: real time    2.4243

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1465181E-04  (-0.7415058E-04)
 number of electron     896.0000291 magnetization 
 augmentation part      199.8064454 magnetization 

  free energy =  -0.143376485643E+04  energy without entropy=  -0.143370874897E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0390: real time    0.0390
    FORNL :  cpu time    0.5657: real time    0.5660
    STRESS:  cpu time    0.2033: real time    0.2033
    FORCOR:  cpu time    0.0640: real time    0.0641
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17385.26986-16940.57058-16953.28822   -39.17203  -431.41558  -255.19542
  Hartree  2415.29550  2760.14975  2771.98477   -41.59657  -375.34686  -177.66995
  E(xc)   -3992.80906 -3994.89013 -3990.94720    -0.53531    -1.98122    -1.45931
  Local    2685.37156  1901.68839  1889.03474    86.43913   821.85355   426.28935
  n-local -2693.15838 -2693.15838 -2693.15838     0.00000     0.00000     0.00000
  augment  1408.35417  1408.35417  1408.35417     0.00000     0.00000     0.00000
  Kinetic 10515.11145 10510.54526 10526.51947     2.01158   -11.62097     5.09085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.73610   -23.51298   -17.13213     7.14680     1.48892    -2.94448
  in kB     -16.15078   -16.70264   -12.16995     5.07679     1.05766    -2.09163
  external pressure =      -15.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      3.69 kB
  Total+kin.     0.945       5.776       4.344       0.755      -2.267      -3.643


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.76485643 eV

  energy  without entropy=    -1433.70874897  energy(sigma->0) =    -1433.74615394
 
 d Force = 0.8702305E-01[-0.511E-01, 0.225E+00]  d Energy = 0.8658210E-01 0.441E-03
 d Force = 0.9045161E+00[-0.120E+01, 0.301E+01]  d Ewald  = 0.9043449E+00 0.171E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1866


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9989
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.764856  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.366169 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5291: real time    0.6476
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36856.83 KBytes
  max/ min on nodes  :       4633.59       4570.17

    ORTHCH:  cpu time    0.2576: real time    0.2576
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6373: real time   16.0835


--------------------------------------- Iteration   4863(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0667
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7851: real time    3.7854
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9127: real time    3.9418

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.5343336E-01  (-0.5506432E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.8007570 magnetization 

  free energy =  -0.143381827514E+04  energy without entropy=  -0.143375295701E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4863(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0580: real time    0.0997
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6381: real time    3.6385
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7893: real time    3.8319

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8748962E-02  (-0.9349713E-02)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7970789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7744
  2.1128  2.1128  1.7536  1.7536  1.5494  1.4741  1.1611  1.1611  1.1825  1.0098
  1.0098  0.8957  0.8957  0.8889  0.7142  0.6043  0.6043  0.1735  0.5256  0.5256
  0.6110  0.6110  0.3487  0.3487  0.2600  0.4626  0.4626  0.4432  0.4432  0.4373
  0.4023  0.4023  0.3449  0.3449  0.3079  0.3530  0.3530  0.3807

  free energy =  -0.143382702410E+04  energy without entropy=  -0.143376151379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4863(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0557: real time    0.0847
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4635: real time    3.4639
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0087: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.6121: real time    3.6422

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3643268E-03  (-0.5616452E-03)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7968120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.1194  2.1194  1.7497  1.7497  1.5466  1.5466  1.1788  1.1788  1.1275  1.0964
  1.0964  0.8999  0.8999  0.8845  0.7505  0.5816  0.5816  0.6711  0.6711  0.1662
  0.5401  0.5401  0.3643  0.3643  0.2648  0.4691  0.4691  0.3915  0.3915  0.3222
  0.3222  0.4378  0.3931  0.3931  0.4096  0.4096  0.3593  0.3593  0.3765

  free energy =  -0.143382738842E+04  energy without entropy=  -0.143376218090E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4863(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0849
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.3465: real time    2.3467
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4220: real time    2.4591

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.6736853E-05  (-0.8039480E-04)
 number of electron     896.0000194 magnetization 
 augmentation part      199.7968120 magnetization 

  free energy =  -0.143382739516E+04  energy without entropy=  -0.143376184360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5663: real time    0.5665
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0409: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17389.22680-16930.25736-16960.69939   -39.14248  -426.77528  -248.57320
  Hartree  2411.01677  2768.40623  2766.89842   -40.95430  -375.07559  -173.06617
  E(xc)   -3992.63812 -3994.54849 -3990.65495    -0.64116    -1.90810    -1.47658
  Local    2693.66504  1882.20709  1900.91441    85.59185   817.58123   414.73733
  n-local -2692.60749 -2692.60749 -2692.60749     0.00000     0.00000     0.00000
  augment  1408.39101  1408.39101  1408.39101     0.00000     0.00000     0.00000
  Kinetic 10514.10333 10508.97920 10526.42954     1.99171   -12.40745     5.40442
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.92775   -25.06130   -16.95995     6.84562     1.41481    -2.97420
  in kB     -16.28691   -17.80250   -12.04764     4.86284     1.00502    -2.11275
  external pressure =      -15.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      3.31 kB
  Total+kin.     0.731       4.919       4.285       0.496      -2.369      -3.701


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.82739516 eV

  energy  without entropy=    -1433.76184360  energy(sigma->0) =    -1433.80554464
 
 d Force = 0.6265919E-01[-0.749E-01, 0.200E+00]  d Energy = 0.6253873E-01 0.120E-03
 d Force = 0.1055205E+01[-0.106E+01, 0.317E+01]  d Ewald  = 0.1054783E+01 0.422E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1326


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.827395  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.428708 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5281: real time    0.6747
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4636.97       4565.81

    ORTHCH:  cpu time    0.2571: real time    0.2571
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.7036: real time   16.1000


--------------------------------------- Iteration   4864(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0390: real time    0.0765
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7458: real time    3.7461
       DOS:  cpu time    0.0022: real time    0.0039
    CHARGE:  cpu time    0.0582: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8732: real time    3.9155

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3131964E-01  (-0.4369820E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7907577 magnetization 

  free energy =  -0.143385870807E+04  energy without entropy=  -0.143378404907E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4864(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0911
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6857: real time    3.6871
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8181: real time    3.8707

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7351645E-02  (-0.8005954E-02)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7863390 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7623
  2.0841  2.0841  1.6226  1.6226  1.5939  1.3105  1.3105  1.1978  1.1978  1.0586
  0.9079  0.9079  0.7438  0.6205  0.6205  0.5358  0.5358  0.6002  0.3255  0.3255
  0.2707  0.3688  0.3688  0.4779  0.4779  0.3600  0.3600  0.4628  0.4628  0.4122
  0.4122  0.4372  0.3216  0.3324  0.3324  0.3789

  free energy =  -0.143386605971E+04  energy without entropy=  -0.143379187434E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4864(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0701
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.4326: real time    3.4330
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5734: real time    3.5969

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2638339E-03  (-0.5150041E-03)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7852167 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7645
  2.1142  2.1142  1.6652  1.6652  1.4425  1.4425  1.2814  1.2814  1.3128  0.9964
  0.9964  0.9309  0.7502  0.6150  0.6150  0.5314  0.5314  0.5926  0.3970  0.3970
  0.4795  0.4795  0.3664  0.3664  0.4887  0.4521  0.4521  0.3652  0.3652  0.2821
  0.4007  0.4007  0.3435  0.3435  0.3104  0.3593  0.3593

  free energy =  -0.143386632354E+04  energy without entropy=  -0.143379231236E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4864(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0421: real time    0.0641
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.2669: real time    2.2671
       DOS:  cpu time    0.0018: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    2.3366: real time    2.3630

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1810055E-04  (-0.6551545E-04)
 number of electron     896.0000078 magnetization 
 augmentation part      199.7852167 magnetization 

  free energy =  -0.143386634164E+04  energy without entropy=  -0.143379241108E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5599: real time    0.5603
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17391.01225-16921.06643-16969.31774   -39.11813  -421.91623  -241.24665
  Hartree  2407.96378  2775.89158  2760.79558   -40.23595  -374.59803  -167.61371
  E(xc)   -3992.51687 -3994.22572 -3990.41774    -0.71396    -1.83679    -1.46367
  Local    2698.52389  1864.52238  1914.91852    84.54812   812.80755   401.60799
  n-local -2692.04956 -2692.04956 -2692.04956     0.00000     0.00000     0.00000
  augment  1408.36034  1408.36034  1408.36034     0.00000     0.00000     0.00000
  Kinetic 10513.23742 10507.46399 10526.36433     1.93583   -13.07946     5.58991
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.12473   -26.73490   -16.97777     6.41590     1.37704    -3.12612
  in kB     -16.42684   -18.99136   -12.06029     4.55759     0.97819    -2.22067
  external pressure =      -15.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.86 kB
  Total+kin.     0.535       3.943       4.098       0.174      -2.438      -3.828


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.86634164 eV

  energy  without entropy=    -1433.79241108  energy(sigma->0) =    -1433.84169812
 
 d Force = 0.3933873E-01[-0.970E-01, 0.176E+00]  d Energy = 0.3894648E-01 0.392E-03
 d Force = 0.1214140E+01[-0.903E+00, 0.333E+01]  d Ewald  = 0.1213391E+01 0.749E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1728


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.866342  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.467654 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5299: real time    0.8110
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36861.75 KBytes
  max/ min on nodes  :       4637.25       4564.83

    ORTHCH:  cpu time    0.2640: real time    0.2640
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.5670: real time   16.1578


--------------------------------------- Iteration   4865(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0739
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7573: real time    3.7577
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8849: real time    3.9212

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1006420E-01  (-0.4462346E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7760373 magnetization 

  free energy =  -0.143387638774E+04  energy without entropy=  -0.143379514696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4865(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0643: real time    0.0898
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6727: real time    3.6731
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8309: real time    3.8582

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7099603E-02  (-0.8082312E-02)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7797990 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7692
  2.1279  2.1279  1.7433  1.7433  1.5822  1.3469  1.3469  1.2737  1.2737  1.1410
  1.1410  0.7510  0.7510  0.8026  0.6077  0.6077  0.6243  0.6243  0.5356  0.5356
  0.3459  0.3459  0.3943  0.3943  0.4607  0.4607  0.4837  0.4837  0.2655  0.2780
  0.3605  0.3605  0.4727  0.3405  0.3405  0.3770  0.3770  0.3733  0.3965

  free energy =  -0.143388348734E+04  energy without entropy=  -0.143380204088E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4865(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0785
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4349: real time    3.4352
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5648: real time    3.6068

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3200951E-03  (-0.5079935E-03)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7786658 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7655
  2.1111  2.1111  1.6908  1.6908  1.5825  1.2378  1.2378  1.2670  1.0149  1.0149
  0.8138  0.8138  0.7386  0.6699  0.6699  0.5568  0.5568  0.3190  0.3190  0.6122
  0.5485  0.2388  0.4010  0.4010  0.3312  0.3312  0.3678  0.3678  0.4529  0.4529
  0.3985  0.3985  0.3448  0.3448  0.3846

  free energy =  -0.143388380744E+04  energy without entropy=  -0.143380210515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4865(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0894
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2480: real time    2.2482
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3383: real time    2.3654

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2339825E-04  (-0.6522719E-04)
 number of electron     895.9999913 magnetization 
 augmentation part      199.7786658 magnetization 

  free energy =  -0.143388383084E+04  energy without entropy=  -0.143380223196E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5547: real time    0.5550
    STRESS:  cpu time    0.1954: real time    0.1954
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17390.63067-16913.15579-16979.00531   -38.98711  -416.82928  -233.24802
  Hartree  2407.54277  2782.64014  2753.54960   -39.21502  -373.93854  -162.35624
  E(xc)   -3992.41643 -3993.89386 -3990.20835    -0.75588    -1.76471    -1.42986
  Local    2698.80045  1849.07900  1931.38358    82.98514   807.52834   388.10445
  n-local -2691.56054 -2691.56054 -2691.56054     0.00000     0.00000     0.00000
  augment  1408.35769  1408.35769  1408.35769     0.00000     0.00000     0.00000
  Kinetic 10512.56415 10506.04500 10526.34312     1.87288   -13.62407     5.64154
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.97406   -28.11985   -16.77168     5.90001     1.37175    -3.28814
  in kB     -16.31981   -19.97517   -11.91390     4.19112     0.97444    -2.33575
  external pressure =      -16.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      2.61 kB
  Total+kin.     0.607       3.142       4.081      -0.183      -2.475      -3.946


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88383084 eV

  energy  without entropy=    -1433.80223196  energy(sigma->0) =    -1433.85663121
 
 d Force = 0.1823152E-01[-0.117E+00, 0.154E+00]  d Energy = 0.1748919E-01 0.742E-03
 d Force = 0.1396667E+01[-0.720E+00, 0.351E+01]  d Ewald  = 0.1395577E+01 0.109E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0848: real time    0.1313


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0074

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.883831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.485143 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5271: real time    0.6441
    FEWALD:  cpu time    0.0084: real time    0.0084

 real space projection operators:
  total allocation   :      36853.88 KBytes
  max/ min on nodes  :       4634.58       4562.44

    ORTHCH:  cpu time    0.2575: real time    0.2575
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.5546: real time   16.0151


--------------------------------------- Iteration   4866(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0868
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.6866: real time    3.6874
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8179: real time    3.8659

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.7749627E-02  (-0.4370230E-02)
 number of electron     895.9999762 magnetization 
 augmentation part      199.7763581 magnetization 

  free energy =  -0.143387605781E+04  energy without entropy=  -0.143378848541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4866(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0689
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6389: real time    3.6392
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0071: real time    0.0090
    --------------------------------------------
      LOOP:  cpu time    3.7795: real time    3.8056

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6988438E-02  (-0.7655408E-02)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7710464 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7763
  2.1210  2.1210  1.7049  1.7049  1.5704  1.4052  1.4052  1.2981  1.0630  1.0630
  0.8799  0.8799  0.6762  0.6762  0.7490  0.6772  0.6772  0.6433  0.3965  0.3965
  0.5214  0.5214  0.4049  0.4049  0.3997  0.3997  0.3957  0.3957  0.4262  0.4262
  0.2833  0.3423  0.3423  0.3012  0.3254  0.3732  0.3520

  free energy =  -0.143388304625E+04  energy without entropy=  -0.143379558419E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4866(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.1107
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5084: real time    3.5088
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.6413: real time    3.7154

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3162631E-03  (-0.4689438E-03)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7712026 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7787
  2.1383  2.1383  1.6446  1.6446  1.5068  1.5068  1.3998  1.3998  1.1499  1.1499
  0.8487  0.8487  0.6924  0.6924  0.7444  0.7444  0.7211  0.7211  0.3829  0.3829
  0.4620  0.4620  0.5044  0.5044  0.4699  0.4699  0.4140  0.4140  0.3781  0.3781
  0.3054  0.3054  0.2768  0.3938  0.3938  0.3598  0.3199  0.3199

  free energy =  -0.143388336251E+04  energy without entropy=  -0.143379601629E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4866(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0747
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    2.1740: real time    2.1748
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2522: real time    2.2766

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1120899E-04  (-0.5489265E-04)
 number of electron     895.9999763 magnetization 
 augmentation part      199.7712026 magnetization 

  free energy =  -0.143388337372E+04  energy without entropy=  -0.143379600913E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5610: real time    0.5616
    STRESS:  cpu time    0.1991: real time    0.1991
    FORCOR:  cpu time    0.0622: real time    0.0623
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17388.11916-16906.65759-16989.63171   -38.63745  -411.50784  -224.62602
  Hartree  2407.98902  2789.01130  2745.57450   -37.79106  -373.01961  -156.73161
  E(xc)   -3992.35224 -3993.58200 -3990.04876    -0.76515    -1.69691    -1.37254
  Local    2696.14148  1835.42961  1949.53608    80.69734   801.60058   373.66003
  n-local -2691.11481 -2691.11481 -2691.11481     0.00000     0.00000     0.00000
  augment  1408.32852  1408.32852  1408.32852     0.00000     0.00000     0.00000
  Kinetic 10511.95959 10504.73874 10526.33176     1.81379   -14.00117     5.55717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.79908   -29.47772   -16.65589     5.31747     1.37504    -3.51296
  in kB     -16.19551   -20.93974   -11.83165     3.77731     0.97677    -2.49546
  external pressure =      -16.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.35 kB
  Total+kin.     0.719       2.329       4.011      -0.563      -2.497      -4.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88337372 eV

  energy  without entropy=    -1433.79600913  energy(sigma->0) =    -1433.85425219
 
 d Force = 0.1952837E-03[-0.134E+00, 0.134E+00]  d Energy =-0.4571145E-03 0.652E-03
 d Force = 0.1617857E+01[-0.492E+00, 0.373E+01]  d Ewald  = 0.1616407E+01 0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0839: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.883374  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.484686 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5385: real time    0.6254
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4632.89       4560.47

    ORTHCH:  cpu time    0.2562: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.4728: real time   15.8218


--------------------------------------- Iteration   4867(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1637
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7369: real time    3.7373
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0602: real time    0.0629
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8666: real time    3.9940

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2223413E-01  (-0.4842777E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.7663712 magnetization 

  free energy =  -0.143386112839E+04  energy without entropy=  -0.143377007667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4867(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0583: real time    0.0869
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6308: real time    3.6313
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0607: real time    0.0608
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7850: real time    3.8146

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7906505E-02  (-0.8516298E-02)
 number of electron     895.9999708 magnetization 
 augmentation part      199.7656565 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.0937  2.0937  1.9128  1.5215  1.5215  1.3821  1.3821  1.1350  1.1350  0.9068
  0.9068  0.8310  0.8310  0.6206  0.6206  0.6243  0.6243  0.3908  0.3908  0.4955
  0.4955  0.4181  0.4181  0.2587  0.2587  0.2867  0.3764  0.3764  0.4730  0.3700
  0.3700  0.4238  0.4238  0.3647  0.3647

  free energy =  -0.143386903489E+04  energy without entropy=  -0.143377807413E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4867(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0804
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4279: real time    3.4283
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.5724: real time    3.6043

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3437986E-03  (-0.4960699E-03)
 number of electron     895.9999708 magnetization 
 augmentation part      199.7652536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7765
  2.0704  2.0704  2.0856  1.5368  1.5368  1.3096  1.3096  1.2927  1.1495  0.9012
  0.9012  0.8677  0.8303  0.6561  0.6561  0.6448  0.6448  0.3807  0.3807  0.5072
  0.5072  0.5025  0.5025  0.3916  0.3916  0.2585  0.2585  0.2814  0.3429  0.3429
  0.4465  0.4465  0.4051  0.4051  0.3732  0.3642

  free energy =  -0.143386937869E+04  energy without entropy=  -0.143377862379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4867(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0683
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2303: real time    2.2306
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2947: real time    2.3266

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1307999E-04  (-0.6152386E-04)
 number of electron     895.9999708 magnetization 
 augmentation part      199.7652536 magnetization 

  free energy =  -0.143386939177E+04  energy without entropy=  -0.143377876291E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0569
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORNL :  cpu time    0.5699: real time    0.5702
    STRESS:  cpu time    0.1963: real time    0.1963
    FORCOR:  cpu time    0.0635: real time    0.0639
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.55111-16901.67559-17001.07517   -37.96028  -405.94568  -215.44456
  Hartree  2410.33921  2794.05620  2736.49920   -36.22540  -371.90940  -150.79400
  E(xc)   -3992.31677 -3993.28669 -3989.93075    -0.74056    -1.63021    -1.29666
  Local    2689.57326  1824.69505  1969.70034    77.89869   795.08106   358.41490
  n-local -2690.77329 -2690.77329 -2690.77329     0.00000     0.00000     0.00000
  augment  1408.30557  1408.30557  1408.30557     0.00000     0.00000     0.00000
  Kinetic 10511.42570 10503.61626 10526.36888     1.76508   -14.21131     5.37800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.62892   -30.69398   -16.53670     4.73753     1.38445    -3.74231
  in kB     -16.07464   -21.80372   -11.74698     3.36534     0.98346    -2.65838
  external pressure =      -16.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      2.13 kB
  Total+kin.     0.849       1.582       3.957      -0.918      -2.505      -4.237


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.86939177 eV

  energy  without entropy=    -1433.77876291  energy(sigma->0) =    -1433.83918215
 
 d Force =-0.1352960E-01[-0.146E+00, 0.118E+00]  d Energy =-0.1398195E-01 0.452E-03
 d Force = 0.1895169E+01[-0.203E+00, 0.399E+01]  d Ewald  = 0.1893336E+01 0.183E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1633


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0237

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.869392  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.470704 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5342: real time    0.7027
    FEWALD:  cpu time    0.0092: real time    0.0093

 real space projection operators:
  total allocation   :      36857.25 KBytes
  max/ min on nodes  :       4634.72       4563.28

    ORTHCH:  cpu time    0.2501: real time    0.2502
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4819: real time   16.0623


--------------------------------------- Iteration   4868(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0765
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6839: real time    3.6846
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0604: real time    0.0606
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8153: real time    3.8521

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3018505E-01  (-0.4677610E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.7634927 magnetization 

  free energy =  -0.143383919364E+04  energy without entropy=  -0.143374853638E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4868(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0705
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6376: real time    3.6379
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.8043

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7234441E-02  (-0.7904250E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.7612134 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7768
  2.0667  2.0667  1.8137  1.8137  1.6913  1.4599  1.3435  1.3435  1.0746  1.0746
  0.8986  0.8986  0.6980  0.6980  0.7740  0.5808  0.5808  0.6561  0.6561  0.4023
  0.4023  0.2274  0.4948  0.4948  0.3565  0.3565  0.2824  0.2945  0.2945  0.4365
  0.4365  0.4503  0.4503  0.4560  0.3858  0.3858  0.3726  0.3508

  free energy =  -0.143384642808E+04  energy without entropy=  -0.143375571306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4868(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0473: real time    0.0687
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.3958: real time    3.3962
       DOS:  cpu time    0.0023: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5399: real time    3.5620

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3014897E-03  (-0.4269303E-03)
 number of electron     895.9999723 magnetization 
 augmentation part      199.7622648 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7727
  2.0769  2.0769  1.7969  1.7969  1.7127  1.4577  1.3287  1.3287  1.0719  1.0719
  0.9040  0.9040  0.8333  0.7970  0.7970  0.6014  0.6014  0.6135  0.6135  0.4795
  0.4795  0.3784  0.3784  0.2074  0.4798  0.4798  0.2710  0.2710  0.4136  0.4136
  0.3227  0.3227  0.4541  0.4541  0.4550  0.3392  0.3841  0.3841  0.3819

  free energy =  -0.143384672957E+04  energy without entropy=  -0.143375590964E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4868(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0945
    SETDIJ:  cpu time    0.0240: real time    0.0241
     EDDAV:  cpu time    2.1610: real time    2.1613
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2288: real time    2.2822

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2452867E-04  (-0.4404350E-04)
 number of electron     895.9999723 magnetization 
 augmentation part      199.7622648 magnetization 

  free energy =  -0.143384675410E+04  energy without entropy=  -0.143375596976E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5657: real time    0.5665
    STRESS:  cpu time    0.1983: real time    0.1983
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17377.03321-16898.28814-17013.22854   -36.85264  -400.13919  -205.78165
  Hartree  2414.28430  2798.12288  2726.43848   -34.34347  -370.34986  -144.63899
  E(xc)   -3992.30595 -3993.00491 -3989.85559    -0.68924    -1.55849    -1.21261
  Local    2679.47083  1816.57939  1991.63133    74.30218   787.70867   342.48891
  n-local -2690.45301 -2690.45301 -2690.45301     0.00000     0.00000     0.00000
  augment  1408.28557  1408.28557  1408.28557     0.00000     0.00000     0.00000
  Kinetic 10510.95396 10502.70378 10526.47120     1.72714   -14.25748     5.10722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.42898   -31.68590   -16.34204     4.14396     1.40364    -4.03713
  in kB     -15.93261   -22.50834   -11.60870     2.94370     0.99709    -2.86781
  external pressure =      -16.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.99 kB
  Total+kin.     1.023       0.960       3.973      -1.260      -2.494      -4.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.84675410 eV

  energy  without entropy=    -1433.75596976  energy(sigma->0) =    -1433.81649265
 
 d Force =-0.2210650E-01[-0.152E+00, 0.108E+00]  d Energy =-0.2263767E-01 0.531E-03
 d Force = 0.2249860E+01[ 0.170E+00, 0.433E+01]  d Ewald  = 0.2247674E+01 0.219E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1453


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.846754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.448067 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5519: real time    0.6655
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36858.38 KBytes
  max/ min on nodes  :       4633.45       4560.61

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3586: real time   15.7546


--------------------------------------- Iteration   4869(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0940
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7156: real time    3.7160
       DOS:  cpu time    0.0021: real time    0.0034
    CHARGE:  cpu time    0.0595: real time    0.0598
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8464: real time    3.9020

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3434540E-01  (-0.4981831E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7599640 magnetization 

  free energy =  -0.143381238417E+04  energy without entropy=  -0.143372479562E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4869(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0866
    SETDIJ:  cpu time    0.0245: real time    0.0267
     EDDAV:  cpu time    3.6331: real time    3.6335
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0604
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7709: real time    3.8166

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8090109E-02  (-0.8684572E-02)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7581750 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7627
  2.1661  1.9737  1.9000  1.9000  1.5174  1.2320  1.0966  1.0966  1.0466  1.0466
  0.8950  0.8950  0.6787  0.6787  0.5168  0.5168  0.6119  0.6119  0.4098  0.4098
  0.3990  0.3990  0.5409  0.2751  0.2751  0.4623  0.4623  0.4530  0.4530  0.3116
  0.3116  0.3696  0.3696  0.3702  0.4030  0.4030

  free energy =  -0.143382047428E+04  energy without entropy=  -0.143373304036E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4869(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0710
    SETDIJ:  cpu time    0.0247: real time    0.0247
     EDDAV:  cpu time    3.3911: real time    3.3916
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.5234: real time    3.5581

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3384153E-03  (-0.4671236E-03)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7593394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7631
  2.1084  2.1084  1.9038  1.9038  1.4551  1.1969  1.1417  1.1417  1.0012  1.0012
  0.9859  0.9859  0.7282  0.7282  0.6397  0.6397  0.5467  0.5467  0.4048  0.4048
  0.4259  0.4259  0.5404  0.4311  0.4311  0.2712  0.2712  0.3211  0.3211  0.3009
  0.4469  0.4469  0.4432  0.4432  0.3729  0.3729  0.3949

  free energy =  -0.143382081270E+04  energy without entropy=  -0.143373335095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4869(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0822
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2462: real time    2.2465
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3112: real time    2.3571

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.1579324E-04  (-0.5038544E-04)
 number of electron     895.9999781 magnetization 
 augmentation part      199.7593394 magnetization 

  free energy =  -0.143382082849E+04  energy without entropy=  -0.143373348085E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1990: real time    0.1991
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17368.70175-16896.54296-17025.99716   -35.22461  -394.08521  -195.72524
  Hartree  2419.41352  2800.72108  2716.32159   -32.02558  -368.32631  -138.26270
  E(xc)   -3992.30573 -3992.74013 -3989.81193    -0.61262    -1.48764    -1.12983
  Local    2666.47266  1811.64308  2014.30011    69.69110   779.40491   325.94237
  n-local -2690.22192 -2690.22192 -2690.22192     0.00000     0.00000     0.00000
  augment  1408.28935  1408.28935  1408.28935     0.00000     0.00000     0.00000
  Kinetic 10510.50123 10502.03691 10526.59534     1.72552   -14.12772     4.79543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.18412   -32.44607   -16.15610     3.55381     1.37803    -4.37996
  in kB     -15.75867   -23.04833   -11.47662     2.52448     0.97890    -3.11134
  external pressure =      -16.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.91 kB
  Total+kin.     1.251       0.468       4.000      -1.578      -2.502      -4.631


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.82082849 eV

  energy  without entropy=    -1433.73348085  energy(sigma->0) =    -1433.79171261
 
 d Force =-0.2544529E-01[-0.154E+00, 0.103E+00]  d Energy =-0.2592561E-01 0.480E-03
 d Force = 0.2694522E+01[ 0.637E+00, 0.475E+01]  d Ewald  = 0.2692003E+01 0.252E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0826: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.820828  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.422141 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5422: real time    0.6798
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4630.50       4560.61

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.4176: real time   15.8565


--------------------------------------- Iteration   4870(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0690
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7308: real time    3.7311
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8599: real time    3.8901

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.3233835E-01  (-0.5069296E-02)
 number of electron     895.9999865 magnetization 
 augmentation part      199.7596340 magnetization 

  free energy =  -0.143378847435E+04  energy without entropy=  -0.143370762491E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4870(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0705: real time    0.1294
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.6311: real time    3.6315
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7965: real time    3.8557

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7958963E-02  (-0.8581609E-02)
 number of electron     895.9999865 magnetization 
 augmentation part      199.7576006 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.1692  2.1692  1.9074  1.9074  1.4786  1.2652  1.2652  1.1526  1.1526  0.8753
  0.8753  1.0345  0.8992  0.8992  0.6631  0.6631  0.6335  0.6335  0.4917  0.4917
  0.4109  0.4109  0.3435  0.3435  0.2680  0.2680  0.5123  0.5123  0.4195  0.4195
  0.4519  0.4519  0.3066  0.4280  0.4280  0.3475  0.3475  0.3925  0.3742

  free energy =  -0.143379643331E+04  energy without entropy=  -0.143371548581E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4870(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0703
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4149: real time    3.4152
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5572: real time    3.5824

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3307485E-03  (-0.4620659E-03)
 number of electron     895.9999865 magnetization 
 augmentation part      199.7579452 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7913
  2.1871  2.1871  1.8484  1.8484  1.5441  1.3851  1.1510  1.1510  0.9264  0.9264
  0.9960  0.9960  0.6867  0.6867  0.5426  0.5426  0.6268  0.6268  0.4610  0.4610
  0.4003  0.4003  0.4885  0.4885  0.4250  0.4250  0.4498  0.4498  0.3204  0.3204
  0.3237  0.3237  0.3284  0.4066  0.3617

  free energy =  -0.143379676406E+04  energy without entropy=  -0.143371589017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4870(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0735
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2075: real time    2.2078
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2704: real time    2.3089

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2515350E-04  (-0.5336119E-04)
 number of electron     895.9999865 magnetization 
 augmentation part      199.7579452 magnetization 

  free energy =  -0.143379678921E+04  energy without entropy=  -0.143371590838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5560: real time    0.5562
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.72575-16896.45604-17039.30096   -33.00153  -387.78248  -185.37238
  Hartree  2425.87260  2802.40384  2704.97782   -29.54056  -366.06359  -131.80102
  E(xc)   -3992.31406 -3992.48323 -3989.79520    -0.51134    -1.41067    -1.04541
  Local    2650.45831  1809.28145  2038.77722    64.33063   770.42029   309.08079
  n-local -2690.05255 -2690.05255 -2690.05255     0.00000     0.00000     0.00000
  augment  1408.30357  1408.30357  1408.30357     0.00000     0.00000     0.00000
  Kinetic 10510.11091 10501.59155 10526.74242     1.74455   -13.84146     4.43714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.97845   -33.04288   -15.97916     3.02175     1.32207    -4.70088
  in kB     -15.61257   -23.47228   -11.35093     2.14652     0.93915    -3.33931
  external pressure =      -16.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.86 kB
  Total+kin.     1.470       0.056       4.041      -1.834      -2.516      -4.828


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.79678921 eV

  energy  without entropy=    -1433.71590838  energy(sigma->0) =    -1433.76982894
 
 d Force =-0.2360518E-01[-0.151E+00, 0.104E+00]  d Energy =-0.2403928E-01 0.434E-03
 d Force = 0.3243615E+01[ 0.121E+01, 0.527E+01]  d Ewald  = 0.3240843E+01 0.277E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1248


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0003
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.796789  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.398102 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5334: real time    0.6689
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.36 KBytes
  max/ min on nodes  :       4632.61       4559.20

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4575: real time   15.8453


--------------------------------------- Iteration   4871(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1093
    SETDIJ:  cpu time    0.0248: real time    0.0253
     EDDAV:  cpu time    3.7360: real time    3.7384
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8630: real time    3.9369

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2602372E-01  (-0.5694921E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7568206 magnetization 

  free energy =  -0.143377074034E+04  energy without entropy=  -0.143369841092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4871(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0598: real time    0.0935
    SETDIJ:  cpu time    0.0260: real time    0.0293
     EDDAV:  cpu time    3.6121: real time    3.6125
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7654: real time    3.8030

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8900246E-02  (-0.9679923E-02)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7570030 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.1944  2.1944  1.8652  1.8652  1.5040  1.5040  1.2536  1.2536  0.9528  0.9528
  1.0112  1.0112  0.6943  0.6943  0.6084  0.6084  0.6408  0.6408  0.5314  0.5314
  0.4921  0.4921  0.5117  0.5117  0.4384  0.4384  0.3912  0.3912  0.2950  0.2950
  0.3376  0.3376  0.3220  0.4351  0.4351  0.3832  0.3832

  free energy =  -0.143377964058E+04  energy without entropy=  -0.143370771578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4871(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0702
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.5594: real time    3.5597
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.6885: real time    3.7248

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.4034942E-03  (-0.5865889E-03)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7567610 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7922
  2.1879  2.1879  1.8429  1.8429  1.5386  1.4502  1.4502  1.0617  1.0617  1.1191
  0.9870  0.9870  0.7824  0.7824  0.6871  0.6871  0.5818  0.5818  0.5790  0.5790
  0.4979  0.4979  0.5385  0.4307  0.4307  0.4025  0.4025  0.3113  0.3113  0.2825
  0.3366  0.3366  0.3364  0.3364  0.4251  0.4251  0.3935  0.4318

  free energy =  -0.143378004408E+04  energy without entropy=  -0.143370764557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4871(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0504: real time    0.0916
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3222: real time    2.3225
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4001: real time    2.4419

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.2364955E-05  (-0.6820689E-04)
 number of electron     895.9999914 magnetization 
 augmentation part      199.7567610 magnetization 

  free energy =  -0.143378004171E+04  energy without entropy=  -0.143370792360E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0585
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5612: real time    0.5614
    STRESS:  cpu time    0.1968: real time    0.1969
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17347.30003-16898.01110-17053.07546   -30.12914  -381.23281  -174.82818
  Hartree  2433.45084  2802.69492  2693.56380   -26.91718  -363.20575  -125.37982
  E(xc)   -3992.33747 -3992.25142 -3989.80853    -0.38763    -1.32207    -0.97501
  Local    2631.91867  1810.02238  2063.85063    58.21878   760.41183   292.05836
  n-local -2689.94426 -2689.94426 -2689.94426     0.00000     0.00000     0.00000
  augment  1408.31831  1408.31831  1408.31831     0.00000     0.00000     0.00000
  Kinetic 10509.70430 10501.31682 10526.79569     1.78752   -13.41507     4.09185
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.82111   -33.48583   -15.93129     2.57234     1.23613    -5.03279
  in kB     -15.50080   -23.78694   -11.31692     1.82729     0.87809    -3.57508
  external pressure =      -16.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.80 kB
  Total+kin.     1.673      -0.284       4.012      -2.012      -2.535      -5.036


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.78004171 eV

  energy  without entropy=    -1433.70792360  energy(sigma->0) =    -1433.75600234
 
 d Force =-0.1645751E-01[-0.142E+00, 0.109E+00]  d Energy =-0.1674750E-01 0.290E-03
 d Force = 0.3906901E+01[ 0.191E+01, 0.591E+01]  d Ewald  = 0.3903947E+01 0.295E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.2524


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.780042  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.381354 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5320: real time    0.7807
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4633.45       4560.19

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6629: real time   16.3748


--------------------------------------- Iteration   4872(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.0819
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7315: real time    3.7318
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0592: real time    0.0598
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8602: real time    3.9044

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1397695E-01  (-0.5815037E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.7564183 magnetization 

  free energy =  -0.143376606713E+04  energy without entropy=  -0.143370350063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4872(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0814
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6397: real time    3.6400
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time    3.7692: real time    3.8173

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9351133E-02  (-0.9983625E-02)
 number of electron     895.9999949 magnetization 
 augmentation part      199.7530271 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1962  2.1962  1.9553  1.8392  1.5281  1.5281  1.1226  1.0886  1.0886  0.8124
  0.8124  0.7735  0.7735  0.7414  0.7414  0.7141  0.2579  0.2867  0.2867  0.4042
  0.4042  0.4663  0.4663  0.4623  0.4623  0.5123  0.5123  0.5349  0.3830  0.3830
  0.3647  0.3647  0.4066  0.4066  0.4341

  free energy =  -0.143377541826E+04  energy without entropy=  -0.143371244617E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4872(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0702
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4882: real time    3.4885
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6170: real time    3.6529

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3687079E-03  (-0.5788295E-03)
 number of electron     895.9999949 magnetization 
 augmentation part      199.7534839 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7932
  2.2360  2.2360  1.9422  1.8320  1.5374  1.5374  1.2521  1.1607  1.1607  0.8561
  0.8561  0.7658  0.7658  0.7058  0.7058  0.7095  0.4632  0.4632  0.3845  0.3845
  0.5532  0.4549  0.4549  0.4899  0.4899  0.4915  0.4915  0.2598  0.3047  0.3047
  0.3851  0.3851  0.3621  0.3621  0.4232  0.3885

  free energy =  -0.143377578697E+04  energy without entropy=  -0.143371277484E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4872(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0808
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.2947: real time    2.2950
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3729: real time    2.4028

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2275121E-04  (-0.7288067E-04)
 number of electron     895.9999949 magnetization 
 augmentation part      199.7534839 magnetization 

  free energy =  -0.143377580972E+04  energy without entropy=  -0.143371277990E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5712: real time    0.5715
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17334.64241-16901.15793-17067.27042   -26.57899  -374.44208  -164.20207
  Hartree  2442.25460  2802.11498  2680.66361   -23.93795  -360.11011  -119.02460
  E(xc)   -3992.37643 -3992.04481 -3989.85133    -0.24118    -1.22850    -0.91719
  Local    2610.76074  1813.15876  2090.83014    51.14486   749.74637   275.06595
  n-local -2689.86912 -2689.86912 -2689.86912     0.00000     0.00000     0.00000
  augment  1408.29753  1408.29753  1408.29753     0.00000     0.00000     0.00000
  Kinetic 10509.34866 10501.18976 10526.75034     1.84455   -12.82784     3.74915
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.85790   -33.94231   -16.08072     2.23130     1.13784    -5.32876
  in kB     -15.52694   -24.11120   -11.42307     1.58502     0.80827    -3.78533
  external pressure =      -17.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.65 kB
  Total+kin.     1.755      -0.669       3.866      -2.096      -2.544      -5.224


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.77580972 eV

  energy  without entropy=    -1433.71277990  energy(sigma->0) =    -1433.75479978
 
 d Force =-0.3842473E-02[-0.128E+00, 0.120E+00]  d Energy =-0.4231991E-02 0.390E-03
 d Force = 0.4687369E+01[ 0.272E+01, 0.666E+01]  d Ewald  = 0.4684331E+01 0.304E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0819: real time    0.1801


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.775810  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.377122 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5282: real time    0.7704
    FEWALD:  cpu time    0.0087: real time    0.0090

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4631.62       4565.11

    ORTHCH:  cpu time    0.2606: real time    0.2607
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5852: real time   16.1707


--------------------------------------- Iteration   4873(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0404: real time    0.0721
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7486: real time    3.7489
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8773: real time    3.9102

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.2741542E-02  (-0.6664738E-02)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7520305 magnetization 

  free energy =  -0.143377852851E+04  energy without entropy=  -0.143372290051E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4873(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.1138
    SETDIJ:  cpu time    0.0249: real time    0.0277
     EDDAV:  cpu time    3.6442: real time    3.6445
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0579: real time    0.0581
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7710: real time    3.8542

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1027600E-01  (-0.1101736E-01)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7517720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.2013  2.2013  1.9340  1.8416  1.6448  1.5108  1.2825  1.2825  1.3009  0.9247
  0.9247  0.8646  0.8646  0.7093  0.7093  0.6024  0.6024  0.4578  0.4578  0.5913
  0.5913  0.5461  0.5461  0.2656  0.2937  0.2937  0.4368  0.4368  0.3956  0.3956
  0.4056  0.4056  0.3574  0.3574  0.4598  0.4190  0.3926  0.3926

  free energy =  -0.143378880451E+04  energy without entropy=  -0.143373378799E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4873(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0621: real time    0.0961
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4205: real time    3.4209
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5772: real time    3.6124

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4117470E-03  (-0.6618619E-03)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7515843 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7968
  2.2277  2.2277  1.9420  1.8649  1.6753  1.5151  1.2982  1.2982  1.2983  1.0000
  1.0000  0.8405  0.8405  0.6581  0.6581  0.7090  0.7090  0.4628  0.4628  0.2677
  0.2934  0.2934  0.3762  0.3762  0.4811  0.4811  0.5709  0.5709  0.5321  0.5321
  0.4241  0.4241  0.3532  0.3532  0.4756  0.3918  0.3918  0.3997  0.3997

  free energy =  -0.143378921625E+04  energy without entropy=  -0.143373421642E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4873(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0512: real time    0.0856
    SETDIJ:  cpu time    0.0243: real time    0.0262
     EDDAV:  cpu time    2.3824: real time    2.3826
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4596: real time    2.4963

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1227524E-04  (-0.7823412E-04)
 number of electron     895.9999994 magnetization 
 augmentation part      199.7515843 magnetization 

  free energy =  -0.143378922853E+04  energy without entropy=  -0.143373449290E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5608: real time    0.5610
    STRESS:  cpu time    0.2022: real time    0.2022
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17320.98894-16905.80927-17081.85220   -22.34823  -367.42046  -153.60338
  Hartree  2451.50531  2800.15684  2668.22939   -20.61972  -356.44366  -112.87531
  E(xc)   -3992.41035 -3991.84059 -3989.90272    -0.07711    -1.13033    -0.86916
  Local    2588.16084  1819.23607  2117.76266    43.12713   738.03034   258.42837
  n-local -2689.77710 -2689.77710 -2689.77710     0.00000     0.00000     0.00000
  augment  1408.29090  1408.29090  1408.29090     0.00000     0.00000     0.00000
  Kinetic 10509.06960 10501.18013 10526.57199     1.90142   -12.09299     3.38870
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.78123   -34.19450   -16.30857     1.98349     0.94288    -5.53078
  in kB     -15.47248   -24.29034   -11.58493     1.40899     0.66978    -3.92883
  external pressure =      -17.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =      1.56 kB
  Total+kin.     1.933      -0.944       3.688      -2.097      -2.601      -5.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.78922853 eV

  energy  without entropy=    -1433.73449290  energy(sigma->0) =    -1433.77098332
 
 d Force = 0.1397899E-01[-0.109E+00, 0.137E+00]  d Energy = 0.1341881E-01 0.560E-03
 d Force = 0.5582703E+01[ 0.365E+01, 0.752E+01]  d Ewald  = 0.5579691E+01 0.301E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0843: real time    0.1184


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9998
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.789229  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.390541 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5416: real time    0.6480
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36880.17 KBytes
  max/ min on nodes  :       4630.08       4570.17

    ORTHCH:  cpu time    0.2616: real time    0.2616
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.6503: real time   16.0558


--------------------------------------- Iteration   4874(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0788
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7970: real time    3.7973
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9311: real time    3.9665

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2480171E-01  (-0.6996319E-02)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7520497 magnetization 

  free energy =  -0.143381401796E+04  energy without entropy=  -0.143376594851E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4874(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0745
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6551: real time    3.6554
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7853: real time    3.8237

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1034433E-01  (-0.1102685E-01)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7497566 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7976
  2.1958  2.1958  1.8912  1.7965  1.4269  1.4269  1.3299  1.3299  1.2096  1.2096
  0.7947  0.7947  0.7658  0.7658  0.5916  0.5916  0.6260  0.6260  0.4894  0.4894
  0.4045  0.4045  0.4596  0.4596  0.4671  0.4671  0.2943  0.2943  0.3331  0.3331
  0.3920  0.3920  0.3221  0.3806  0.3806  0.3811

  free energy =  -0.143382436229E+04  energy without entropy=  -0.143377605957E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4874(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0510: real time    0.0786
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4756: real time    3.4760
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6202: real time    3.6490

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4970331E-03  (-0.6576651E-03)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7497100 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7939
  2.2668  2.0976  2.0976  1.7142  1.4749  1.4749  1.3232  1.3232  1.1650  1.1650
  0.8147  0.8147  0.7754  0.7754  0.5945  0.5945  0.6205  0.6205  0.5379  0.5379
  0.3954  0.3954  0.4574  0.4574  0.2738  0.2738  0.5115  0.3249  0.3249  0.3892
  0.3892  0.4579  0.4579  0.3398  0.3398  0.3789  0.4199

  free energy =  -0.143382485933E+04  energy without entropy=  -0.143377653961E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4874(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0568: real time    0.0831
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4102: real time    2.4105
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4943: real time    2.5212

 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2313088E-04  (-0.8306380E-04)
 number of electron     896.0000103 magnetization 
 augmentation part      199.7497100 magnetization 

  free energy =  -0.143382488246E+04  energy without entropy=  -0.143377644403E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5548: real time    0.5550
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.58962-16911.84182-17096.79514   -17.46429  -360.18497  -143.13954
  Hartree  2461.78191  2797.30800  2654.68596   -17.36121  -352.39034  -106.92303
  E(xc)   -3992.43135 -3991.63455 -3989.95010     0.09996    -1.02256    -0.84497
  Local    2563.64219  1827.52409  2146.12870    34.60936   725.53036   242.14349
  n-local -2689.62715 -2689.62715 -2689.62715     0.00000     0.00000     0.00000
  augment  1408.30953  1408.30953  1408.30953     0.00000     0.00000     0.00000
  Kinetic 10508.90330 10501.15759 10526.13682     1.95231   -11.22032     3.05356
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.64267   -34.43578   -16.74284     1.83613     0.71217    -5.71049
  in kB     -15.37405   -24.46174   -11.89342     1.30431     0.50589    -4.05649
  external pressure =      -17.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =      1.44 kB
  Total+kin.     2.168      -1.246       3.389      -2.012      -2.661      -5.479


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.82488246 eV

  energy  without entropy=    -1433.77644403  energy(sigma->0) =    -1433.80873632
 
 d Force = 0.3637789E-01[-0.851E-01, 0.158E+00]  d Energy = 0.3565393E-01 0.724E-03
 d Force = 0.6579054E+01[ 0.467E+01, 0.849E+01]  d Ewald  = 0.6576172E+01 0.288E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0875: real time    0.1828


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9995
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0028

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.824882  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.426195 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5446: real time    0.7710
    FEWALD:  cpu time    0.0085: real time    0.0089

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4630.22       4570.88

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.8032: real time   16.3183


--------------------------------------- Iteration   4875(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0429: real time    0.0894
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8097: real time    3.8100
       DOS:  cpu time    0.0019: real time    0.0030
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9413: real time    3.9899

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.5165608E-01  (-0.6469754E-02)
 number of electron     896.0000232 magnetization 
 augmentation part      199.7489306 magnetization 

  free energy =  -0.143387651541E+04  energy without entropy=  -0.143383153136E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4875(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0539: real time    0.0893
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6747: real time    3.6751
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8230: real time    3.8594

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9891967E-02  (-0.1051534E-01)
 number of electron     896.0000232 magnetization 
 augmentation part      199.7465114 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7912
  2.3494  2.0627  2.0627  1.7145  1.5598  1.5598  1.4045  1.4045  1.1195  1.1195
  0.9157  0.9157  0.8238  0.8238  0.5852  0.5852  0.6233  0.6233  0.5565  0.5276
  0.5276  0.4943  0.4943  0.4033  0.4033  0.2598  0.2598  0.3296  0.3296  0.4841
  0.4841  0.2970  0.3428  0.3428  0.4004  0.4004  0.4702  0.3863  0.4094

  free energy =  -0.143388640738E+04  energy without entropy=  -0.143384180556E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4875(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0716
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4111: real time    3.4114
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5403: real time    3.5766

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4450930E-03  (-0.5712430E-03)
 number of electron     896.0000232 magnetization 
 augmentation part      199.7469505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.2333  2.2333  1.7901  1.6634  1.6634  1.4801  1.4801  1.1887  1.1887  1.0027
  0.7778  0.7778  0.6980  0.6980  0.7318  0.5480  0.5480  0.5596  0.5596  0.3190
  0.3190  0.4737  0.4737  0.4220  0.4220  0.2867  0.2867  0.2996  0.3699  0.3699
  0.3265  0.4275  0.4100  0.4100  0.3746

  free energy =  -0.143388685247E+04  energy without entropy=  -0.143384225528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4875(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0745
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3002: real time    2.3005
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.3638: real time    2.4027

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.5944619E-04  (-0.7278414E-04)
 number of electron     896.0000232 magnetization 
 augmentation part      199.7469505 magnetization 

  free energy =  -0.143388691191E+04  energy without entropy=  -0.143384243577E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0653: real time    0.0666
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17291.70251-16919.09766-17112.08172   -11.98676  -352.75892  -132.91309
  Hartree  2472.19162  2792.75897  2640.83376   -14.28680  -347.95312  -101.18677
  E(xc)   -3992.43770 -3991.42619 -3989.98953     0.28881    -0.90628    -0.84035
  Local    2538.32086  1838.67103  2175.08341    25.80545   712.25479   226.38600
  n-local -2689.39616 -2689.39616 -2689.39616     0.00000     0.00000     0.00000
  augment  1408.35808  1408.35808  1408.35808     0.00000     0.00000     0.00000
  Kinetic 10508.83095 10501.07521 10525.41955     1.96835   -10.20740     2.74141
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.46634   -34.68820   -17.40409     1.78905     0.42907    -5.81280
  in kB     -15.24879   -24.64105   -12.36314     1.27087     0.30479    -4.12917
  external pressure =      -17.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.27 kB
  Total+kin.     2.441      -1.589       2.952      -1.844      -2.735      -5.561


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.88691191 eV

  energy  without entropy=    -1433.84243577  energy(sigma->0) =    -1433.87208653
 
 d Force = 0.6264717E-01[-0.579E-01, 0.183E+00]  d Energy = 0.6202946E-01 0.618E-03
 d Force = 0.7658115E+01[ 0.578E+01, 0.954E+01]  d Ewald  = 0.7655458E+01 0.266E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0855: real time    0.1284


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.886912  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.488224 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5384: real time    0.6552
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4631.48       4572.28

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.6515: real time   16.0559


--------------------------------------- Iteration   4876(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.1307
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8768: real time    3.8772
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    4.0082: real time    4.0979

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.8124226E-01  (-0.7076340E-02)
 number of electron     896.0000310 magnetization 
 augmentation part      199.7457306 magnetization 

  free energy =  -0.143396809473E+04  energy without entropy=  -0.143392515952E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4876(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0559: real time    0.0976
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6257: real time    3.6294
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0593: real time    0.0598
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7754: real time    3.8223

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1011602E-01  (-0.1075668E-01)
 number of electron     896.0000310 magnetization 
 augmentation part      199.7424284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7980
  2.3188  2.1600  1.7045  1.7045  1.7509  1.7509  1.4966  1.1993  1.1993  0.9905
  0.9905  0.8786  0.7092  0.7092  0.7397  0.5739  0.5739  0.5872  0.5872  0.2132
  0.4940  0.4940  0.4260  0.4260  0.2655  0.3613  0.3613  0.3194  0.3194  0.3435
  0.3435  0.4511  0.4511  0.4534  0.3922  0.3927  0.3927

  free energy =  -0.143397821075E+04  energy without entropy=  -0.143393511730E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4876(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0726
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.4036: real time    3.4039
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5350: real time    3.5721

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4640968E-03  (-0.6271228E-03)
 number of electron     896.0000310 magnetization 
 augmentation part      199.7435418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.3382  2.1569  1.7689  1.7689  1.7030  1.7030  1.4669  1.1879  1.1879  1.0688
  1.0688  0.8799  0.6959  0.6959  0.7733  0.6021  0.6021  0.6099  0.6099  0.5134
  0.5134  0.2124  0.4329  0.4329  0.3576  0.3576  0.2657  0.4614  0.4614  0.2892
  0.3370  0.3370  0.4281  0.4281  0.3923  0.3923  0.3538  0.3883

  free energy =  -0.143397867485E+04  energy without entropy=  -0.143393552430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4876(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0724
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.2791: real time    2.2793
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3432: real time    2.3796

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3462712E-04  (-0.7173012E-04)
 number of electron     896.0000310 magnetization 
 augmentation part      199.7435418 magnetization 

  free energy =  -0.143397870947E+04  energy without entropy=  -0.143393553941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5569: real time    0.5572
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.58921-16927.39425-17127.69769    -6.00685  -345.17504  -123.01842
  Hartree  2482.92581  2787.80621  2626.52393   -11.07713  -343.04647   -95.93260
  E(xc)   -3992.42958 -3991.21004 -3990.01539     0.48264    -0.77911    -0.85235
  Local    2512.25463  1851.19853  2204.79274    16.46849   698.21208   211.59623
  n-local -2689.03975 -2689.03975 -2689.03975     0.00000     0.00000     0.00000
  augment  1408.41529  1408.41529  1408.41529     0.00000     0.00000     0.00000
  Kinetic 10508.87789 10500.90032 10524.40078     1.95380    -9.10972     2.43222
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.21640   -34.95517   -18.25157     1.82096     0.10175    -5.77492
  in kB     -15.07124   -24.83069   -12.96515     1.29353     0.07228    -4.10226
  external pressure =      -17.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =      1.07 kB
  Total+kin.     2.776      -1.973       2.406      -1.611      -2.818      -5.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.97870947 eV

  energy  without entropy=    -1433.93553941  energy(sigma->0) =    -1433.96431945
 
 d Force = 0.9212820E-01[-0.274E-01, 0.212E+00]  d Energy = 0.9179756E-01 0.331E-03
 d Force = 0.8801596E+01[ 0.694E+01, 0.107E+02]  d Ewald  = 0.8799265E+01 0.233E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1172


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.978709  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.580022 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5442: real time    0.6367
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36868.50 KBytes
  max/ min on nodes  :       4629.52       4568.77

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6311: real time   16.0435


--------------------------------------- Iteration   4877(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0726
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.8244: real time    3.8247
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9551: real time    3.9870

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1110084E+00  (-0.7869166E-02)
 number of electron     896.0000286 magnetization 
 augmentation part      199.7405662 magnetization 

  free energy =  -0.143408968323E+04  energy without entropy=  -0.143404622960E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4877(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0840
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6518: real time    3.6521
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8303

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1205091E-01  (-0.1267267E-01)
 number of electron     896.0000286 magnetization 
 augmentation part      199.7378575 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7960
  2.1445  2.1445  1.7329  1.7329  1.6768  1.6768  1.1738  1.1738  1.2365  1.1704
  1.0390  0.7324  0.7324  0.6226  0.6226  0.6577  0.4883  0.4883  0.4941  0.4941
  0.4391  0.4391  0.4831  0.4831  0.2352  0.2667  0.2667  0.3443  0.3443  0.3949
  0.3949  0.4209  0.3644  0.3644  0.3859

  free energy =  -0.143410173414E+04  energy without entropy=  -0.143405810389E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4877(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0694
    SETDIJ:  cpu time    0.0258: real time    0.0262
     EDDAV:  cpu time    3.4268: real time    3.4271
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5562: real time    3.5907

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5681879E-03  (-0.7055263E-03)
 number of electron     896.0000286 magnetization 
 augmentation part      199.7376620 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1684  2.1684  1.7378  1.7378  1.6846  1.6846  1.2320  1.2320  1.1977  1.1977
  1.0413  0.7254  0.7254  0.6621  0.6264  0.6264  0.6019  0.6019  0.4973  0.4973
  0.2223  0.4178  0.4178  0.2752  0.2752  0.3371  0.3371  0.4136  0.4136  0.4725
  0.3447  0.3447  0.4392  0.4228  0.3899  0.3899

  free energy =  -0.143410230232E+04  energy without entropy=  -0.143405891247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4877(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0806
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.4361: real time    2.4363
       DOS:  cpu time    0.0017: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    2.5001: real time    2.5726

 eigenvalue-minimisations  :  1024
 total energy-change (2. order) :-0.5191963E-04  (-0.8394249E-04)
 number of electron     896.0000286 magnetization 
 augmentation part      199.7376620 magnetization 

  free energy =  -0.143410235424E+04  energy without entropy=  -0.143405878834E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17261.50557-16936.52377-17143.62630     0.35826  -337.47496  -113.53901
  Hartree  2493.67604  2781.98193  2611.79240    -7.94243  -337.81366   -91.15957
  E(xc)   -3992.40870 -3990.98346 -3990.02868     0.67835    -0.64265    -0.87799
  Local    2486.01866  1865.37223  2235.17072     6.91860   683.61300   197.86036
  n-local -2688.51619 -2688.51619 -2688.51619     0.00000     0.00000     0.00000
  augment  1408.47480  1408.47480  1408.47480     0.00000     0.00000     0.00000
  Kinetic 10508.99461 10500.51768 10523.02003     1.90934    -7.91755     2.12794
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.89781   -35.30825   -19.34469     1.92213    -0.23582    -5.58828
  in kB     -14.84493   -25.08150   -13.74166     1.36540    -0.16751    -3.96968
  external pressure =      -17.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =      0.81 kB
  Total+kin.     3.168      -2.445       1.708      -1.323      -2.887      -5.457


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.10235424 eV

  energy  without entropy=    -1434.05878834  energy(sigma->0) =    -1434.08783228
 
 d Force = 0.1238509E+00[ 0.496E-02, 0.243E+00]  d Energy = 0.1236448E+00 0.206E-03
 d Force = 0.9976514E+01[ 0.813E+01, 0.118E+02]  d Ewald  = 0.9974574E+01 0.194E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1256


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9984
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.102354  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.703667 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5544: real time    0.6813
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4629.38       4571.44

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7796: real time   16.2826


--------------------------------------- Iteration   4878(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0726
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7488: real time    3.7492
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8762: real time    3.9102

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1457041E+00  (-0.5636615E-02)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7333373 magnetization 

  free energy =  -0.143424800642E+04  energy without entropy=  -0.143420302315E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4878(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0739
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6528: real time    3.6531
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7839: real time    3.8221

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1006111E-01  (-0.1071268E-01)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7306036 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7900
  2.1547  2.1547  1.7214  1.7214  1.7544  1.7544  1.2482  1.2482  1.1944  1.1944
  0.9531  0.9531  0.7393  0.7393  0.7192  0.7192  0.6280  0.6280  0.4226  0.4226
  0.4875  0.4875  0.2229  0.4224  0.4224  0.2692  0.2692  0.5049  0.3700  0.3700
  0.4577  0.4231  0.4231  0.3436  0.3436  0.3545  0.3813  0.3981

  free energy =  -0.143425806753E+04  energy without entropy=  -0.143421299166E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4878(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0868
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.4170: real time    3.4173
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5474: real time    3.5989

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4771081E-03  (-0.5907299E-03)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7308336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7890
  2.1447  2.1447  1.7835  1.7227  1.7227  1.6580  1.2523  1.2523  1.1807  1.1807
  1.1644  1.1644  0.7413  0.7413  0.6282  0.6282  0.6819  0.6819  0.5010  0.5010
  0.4381  0.4381  0.2091  0.4912  0.4912  0.2698  0.2698  0.3651  0.3651  0.5006
  0.4047  0.4047  0.3241  0.3241  0.3535  0.4135  0.4135  0.4191  0.3990

  free energy =  -0.143425854464E+04  energy without entropy=  -0.143421366324E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4878(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0797
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.3018: real time    2.3026
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3656: real time    2.4099

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4798858E-04  (-0.6763944E-04)
 number of electron     896.0000162 magnetization 
 augmentation part      199.7308336 magnetization 

  free energy =  -0.143425859262E+04  energy without entropy=  -0.143421366322E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5687: real time    0.5694
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0632: real time    0.0634
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17246.69698-16946.26228-17159.84436     6.96900  -329.71135  -104.54898
  Hartree  2504.31766  2775.45444  2596.80987    -4.98729  -332.36384   -87.04980
  E(xc)   -3992.36166 -3990.74153 -3990.02359     0.87128    -0.49388    -0.91728
  Local    2459.96388  1880.79739  2266.01998    -2.59023   668.66942   185.45491
  n-local -2687.83321 -2687.83321 -2687.83321     0.00000     0.00000     0.00000
  augment  1408.54583  1408.54583  1408.54583     0.00000     0.00000     0.00000
  Kinetic 10509.13367 10499.95319 10521.33665     1.83796    -6.70835     1.81311
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.56227   -35.71764   -20.62031     2.10073    -0.60801    -5.24805
  in kB     -14.60658   -25.37232   -14.64781     1.49227    -0.43190    -3.72800
  external pressure =      -18.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.50 kB
  Total+kin.     3.578      -2.983       0.900      -0.976      -2.962      -5.261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.25859262 eV

  energy  without entropy=    -1434.21366322  energy(sigma->0) =    -1434.24361616
 
 d Force = 0.1563223E+00[ 0.376E-01, 0.275E+00]  d Energy = 0.1562384E+00 0.840E-04
 d Force = 0.1114912E+02[ 0.932E+01, 0.130E+02]  d Ewald  = 0.1114765E+02 0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1171


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0050

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.258593  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.859905 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5465: real time    0.6476
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36877.92 KBytes
  max/ min on nodes  :       4630.50       4576.64

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5653: real time   15.9491


--------------------------------------- Iteration   4879(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0868
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7841: real time    3.7845
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9151: real time    3.9618

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.1782176E+00  (-0.5673587E-02)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7257412 magnetization 

  free energy =  -0.143443676227E+04  energy without entropy=  -0.143439043462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4879(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0929
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6512: real time    3.6515
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7804: real time    3.8384

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9401009E-02  (-0.1005723E-01)
 number of electron     896.0000005 magnetization 
 augmentation part      199.7216338 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.1611  2.0911  1.7460  1.7460  1.4328  1.3740  1.3740  1.2037  1.2037  1.1669
  0.8554  0.8554  0.7997  0.7997  0.6217  0.6217  0.6212  0.6111  0.4314  0.4314
  0.4827  0.4827  0.2464  0.2867  0.2867  0.2816  0.3559  0.3559  0.4473  0.4473
  0.4442  0.3780  0.3780  0.3831  0.3896  0.3896

  free energy =  -0.143444616328E+04  energy without entropy=  -0.143439972196E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4879(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0607: real time    0.1025
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4018: real time    3.4021
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5556: real time    3.5984

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4896686E-03  (-0.5844203E-03)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7233603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7844
  2.1555  2.1555  1.7622  1.7622  1.3960  1.3960  1.4004  1.2203  1.2203  1.1773
  0.9280  0.9280  0.8122  0.8122  0.6271  0.6271  0.6460  0.5324  0.5324  0.4733
  0.4733  0.4259  0.4259  0.5156  0.2521  0.2873  0.2873  0.3743  0.3743  0.3397
  0.3397  0.4244  0.4244  0.3681  0.3681  0.3732  0.4032

  free energy =  -0.143444665294E+04  energy without entropy=  -0.143440025368E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4879(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0875
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.2580: real time    2.2582
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3224: real time    2.3736

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.4108934E-04  (-0.7060673E-04)
 number of electron     896.0000006 magnetization 
 augmentation part      199.7233603 magnetization 

  free energy =  -0.143444669403E+04  energy without entropy=  -0.143440036371E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5625: real time    0.5628
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17232.39137-16956.37766-17176.31665    13.66634  -321.94706   -96.11090
  Hartree  2514.83457  2768.08472  2581.57925    -2.45326  -326.76499   -83.39280
  E(xc)   -3992.28074 -3990.47901 -3989.99020     1.05478    -0.33144    -0.96908
  Local    2434.34253  1897.36901  2297.28176   -11.65341   653.56659   174.16934
  n-local -2686.97870 -2686.97870 -2686.97870     0.00000     0.00000     0.00000
  augment  1408.64530  1408.64530  1408.64530     0.00000     0.00000     0.00000
  Kinetic 10509.27122 10499.21535 10519.38908     1.75559    -5.48445     1.48578
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.18868   -36.15247   -22.02163     2.37004    -0.96135    -4.81767
  in kB     -14.34119   -25.68121   -15.64324     1.68358    -0.68290    -3.42227
  external pressure =      -18.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =      0.16 kB
  Total+kin.     4.018      -3.559       0.020      -0.566      -3.007      -5.013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.44669403 eV

  energy  without entropy=    -1434.40036371  energy(sigma->0) =    -1434.43125059
 
 d Force = 0.1882800E+00[ 0.697E-01, 0.307E+00]  d Energy = 0.1881014E+00 0.179E-03
 d Force = 0.1228328E+02[ 0.105E+02, 0.141E+02]  d Ewald  = 0.1228227E+02 0.101E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0863: real time    0.1285


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9976
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.446694  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.048007 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5337: real time    0.6365
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36881.02 KBytes
  max/ min on nodes  :       4631.34       4578.05

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5419: real time   15.9585


--------------------------------------- Iteration   4880(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0724
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7340: real time    3.7343
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8652: real time    3.8966

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2071855E+00  (-0.6539741E-02)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7172597 magnetization 

  free energy =  -0.143465383840E+04  energy without entropy=  -0.143460685788E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4880(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0755
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6212: real time    3.6215
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7640: real time    3.7949

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1037402E-01  (-0.1101790E-01)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7122463 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7867
  2.2252  2.0484  1.7558  1.7558  1.4655  1.4655  1.3902  1.3167  1.3167  1.2042
  1.0116  1.0116  0.7175  0.7175  0.7929  0.7929  0.5891  0.5891  0.6509  0.4969
  0.4969  0.4237  0.4237  0.5039  0.5039  0.2608  0.2845  0.2845  0.4285  0.4285
  0.3411  0.3411  0.3897  0.3897  0.3762  0.3762  0.4056  0.3473  0.3629

  free energy =  -0.143466421242E+04  energy without entropy=  -0.143461713871E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4880(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0790
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4199: real time    3.4202
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5498: real time    3.5911

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4819314E-03  (-0.6459484E-03)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7137299 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7821
  2.0648  2.0648  1.8571  1.8571  1.6327  1.6327  1.1472  1.1472  1.0095  1.0095
  1.0198  0.7186  0.7186  0.7299  0.5211  0.5211  0.5155  0.5155  0.3995  0.3995
  0.5409  0.5409  0.4654  0.4654  0.2418  0.3053  0.3053  0.4007  0.4007  0.3894
  0.3894  0.3381  0.3381  0.3859  0.3859

  free energy =  -0.143466469435E+04  energy without entropy=  -0.143461772905E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4880(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0701
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3450: real time    2.3452
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4085: real time    2.4428

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.5745040E-04  (-0.7932068E-04)
 number of electron     895.9999892 magnetization 
 augmentation part      199.7137299 magnetization 

  free energy =  -0.143466475180E+04  energy without entropy=  -0.143461769070E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0382: real time    0.0382
    FORNL :  cpu time    0.5663: real time    0.5665
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0638: real time    0.0642
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17218.79228-16966.64173-17192.99421    20.28029  -314.25480   -88.27609
  Hartree  2524.75805  2760.36645  2566.02503    -0.30887  -321.07699   -80.26459
  E(xc)   -3992.16789 -3990.20455 -3989.93759     1.22663    -0.15280    -1.02844
  Local    2409.83008  1914.37027  2328.94854   -20.18617   638.50604   164.18114
  n-local -2685.98608 -2685.98608 -2685.98608     0.00000     0.00000     0.00000
  augment  1408.75703  1408.75703  1408.75703     0.00000     0.00000     0.00000
  Kinetic 10509.31019 10498.31878 10517.23345     1.67403    -4.28824     1.12547
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.92237   -36.65129   -23.58531     2.68590    -1.26679    -4.26251
  in kB     -14.15202   -26.03555   -16.75402     1.90795    -0.89988    -3.02791
  external pressure =      -18.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -0.26 kB
  Total+kin.     4.382      -4.197      -0.960      -0.127      -3.005      -4.685


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.66475180 eV

  energy  without entropy=    -1434.61769070  energy(sigma->0) =    -1434.64906477
 
 d Force = 0.2182112E+00[ 0.990E-01, 0.337E+00]  d Energy = 0.2180578E+00 0.153E-03
 d Force = 0.1334300E+02[ 0.115E+02, 0.152E+02]  d Ewald  = 0.1334248E+02 0.523E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0847: real time    0.1391


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9972
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.664752  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.266064 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5453: real time    0.6600
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36869.34 KBytes
  max/ min on nodes  :       4626.70       4579.73

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.5794: real time   15.9506


--------------------------------------- Iteration   4881(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0402: real time    0.1869
    SETDIJ:  cpu time    0.0252: real time    0.0370
     EDDAV:  cpu time    3.8019: real time    3.8141
       DOS:  cpu time    0.0022: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.9311: real time    4.1036

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.2343603E+00  (-0.5559666E-02)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7068117 magnetization 

  free energy =  -0.143489905469E+04  energy without entropy=  -0.143485283388E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4881(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0764
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6557: real time    3.6562
       DOS:  cpu time    0.0024: real time    0.0027
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8290

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9684905E-02  (-0.1036712E-01)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7023776 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7840
  2.1422  1.9535  1.8848  1.8848  1.6127  1.6127  1.3004  1.1936  1.0002  1.0002
  0.9934  0.8757  0.8757  0.5463  0.5463  0.6193  0.6193  0.6871  0.6871  0.5235
  0.5235  0.4583  0.4583  0.3969  0.3969  0.2443  0.3020  0.3020  0.3905  0.3905
  0.3768  0.3768  0.3252  0.3894  0.3894  0.3644  0.3644

  free energy =  -0.143490873959E+04  energy without entropy=  -0.143486246148E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4881(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0883
    SETDIJ:  cpu time    0.0253: real time    0.0262
     EDDAV:  cpu time    3.3879: real time    3.3882
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5406: real time    3.5715

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4593829E-03  (-0.6257391E-03)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7027328 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7789
  2.2138  1.9371  1.8440  1.8440  1.6172  1.6172  1.2739  1.1450  0.9938  0.9938
  1.0000  1.0000  0.7879  0.7879  0.7571  0.7008  0.7008  0.5294  0.5294  0.4643
  0.4643  0.2428  0.4000  0.4000  0.3703  0.3703  0.3154  0.3154  0.4620  0.4620
  0.4102  0.4102  0.3212  0.3858  0.3858  0.3914  0.3914  0.3626

  free energy =  -0.143490919897E+04  energy without entropy=  -0.143486299464E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4881(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0499: real time    0.0746
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2773: real time    2.2776
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3546: real time    2.3805

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.4717934E-04  (-0.7450357E-04)
 number of electron     895.9999883 magnetization 
 augmentation part      199.7027328 magnetization 

  free energy =  -0.143490924615E+04  energy without entropy=  -0.143486307821E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5598: real time    0.5653
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0412: real time    0.0428
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17206.07531-16976.83700-17209.81133    26.63286  -306.71357   -81.08615
  Hartree  2533.98583  2752.66292  2550.32142     1.21658  -315.32935   -77.82308
  E(xc)   -3992.03368 -3989.93091 -3989.87012     1.37710     0.03506    -1.08985
  Local    2386.72975  1931.19905  2360.81589   -27.80866   623.61202   155.70614
  n-local -2684.87294 -2684.87294 -2684.87294     0.00000     0.00000     0.00000
  augment  1408.85943  1408.85943  1408.85943     0.00000     0.00000     0.00000
  Kinetic 10509.19396 10497.28082 10514.86981     1.61665    -3.10930     0.73559
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.84443   -37.27011   -25.31933     3.03452    -1.50514    -3.55735
  in kB     -14.09665   -26.47513   -17.98579     2.15560    -1.06919    -2.52699
  external pressure =      -19.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -0.79 kB
  Total+kin.     4.610      -4.932      -2.049       0.327      -2.947      -4.257


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.90924615 eV

  energy  without entropy=    -1434.86307821  energy(sigma->0) =    -1434.89385684
 
 d Force = 0.2446583E+00[ 0.125E+00, 0.365E+00]  d Energy = 0.2444944E+00 0.164E-03
 d Force = 0.1429551E+02[ 0.124E+02, 0.161E+02]  d Ewald  = 0.1429545E+02 0.651E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0862: real time    0.1686


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0018: real time    0.0233

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.909246  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.510559 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5392: real time    0.7038
    FEWALD:  cpu time    0.0088: real time    0.0096

 real space projection operators:
  total allocation   :      36876.38 KBytes
  max/ min on nodes  :       4629.38       4584.09

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.5792: real time   16.2360


--------------------------------------- Iteration   4882(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.1159
    SETDIJ:  cpu time    0.0258: real time    0.0280
     EDDAV:  cpu time    3.7767: real time    3.7787
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9073: real time    3.9893

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.2562447E+00  (-0.5887680E-02)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6929024 magnetization 

  free energy =  -0.143516544371E+04  energy without entropy=  -0.143512228063E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4882(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0488: real time    0.0795
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6563: real time    3.6566
       DOS:  cpu time    0.0019: real time    0.0033
    CHARGE:  cpu time    0.0600: real time    0.0600
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8005: real time    3.8324

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9720292E-02  (-0.1034166E-01)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6902597 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7726
  2.2331  1.9837  1.9431  1.9431  1.5291  1.4482  1.1572  0.9783  0.9783  0.9823
  0.9823  0.7881  0.7881  0.5857  0.5857  0.5554  0.5554  0.5844  0.4622  0.4622
  0.4690  0.4690  0.2311  0.2784  0.2784  0.3658  0.3658  0.4315  0.4315  0.4338
  0.3453  0.3453  0.3285  0.3715  0.3715

  free energy =  -0.143517516401E+04  energy without entropy=  -0.143513197848E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4882(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0896
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3971: real time    3.3974
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5283: real time    3.5824

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4931481E-03  (-0.6136399E-03)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6904538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7672
  2.1622  2.0033  1.9652  1.9652  1.5087  1.3715  1.2729  0.9815  0.9815  0.9850
  0.9850  0.7605  0.7605  0.6609  0.6609  0.5634  0.5634  0.5813  0.4780  0.4780
  0.2184  0.4822  0.4822  0.2840  0.2840  0.3543  0.3543  0.4137  0.4137  0.3397
  0.3397  0.3361  0.4308  0.4308  0.3829  0.3829

  free energy =  -0.143517565715E+04  energy without entropy=  -0.143513227935E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4882(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0555: real time    0.0880
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3131: real time    2.3134
       DOS:  cpu time    0.0021: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3959: real time    2.4300

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4847524E-04  (-0.7375581E-04)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6904538 magnetization 

  free energy =  -0.143517570563E+04  energy without entropy=  -0.143513243352E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5585: real time    0.5588
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17194.38142-16986.76623-17226.68509    32.54742  -299.40601   -74.57255
  Hartree  2542.49324  2744.65147  2534.55269     2.43167  -309.68305   -75.99240
  E(xc)   -3991.86953 -3989.65590 -3989.78349     1.50621     0.23847    -1.15039
  Local    2365.21730  1948.00523  2392.76222   -34.68229   609.21139   148.63299
  n-local -2683.63433 -2683.63433 -2683.63433     0.00000     0.00000     0.00000
  augment  1408.97150  1408.97150  1408.97150     0.00000     0.00000     0.00000
  Kinetic 10508.91759 10496.18041 10512.39393     1.59514    -1.99765     0.32809
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.91714   -37.87933   -27.05406     3.39815    -1.63684    -2.75427
  in kB     -14.14830   -26.90789   -19.21808     2.41390    -1.16275    -1.95652
  external pressure =      -20.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -1.36 kB
  Total+kin.     4.725      -5.667      -3.129       0.781      -2.811      -3.765


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.17570563 eV

  energy  without entropy=    -1435.13243352  energy(sigma->0) =    -1435.16128159
 
 d Force = 0.2667573E+00[ 0.146E+00, 0.388E+00]  d Energy = 0.2664595E+00 0.298E-03
 d Force = 0.1510905E+02[ 0.132E+02, 0.170E+02]  d Ewald  = 0.1510940E+02-0.347E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1593


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0052

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.175706  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.777018 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5440: real time    0.6596
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36869.20 KBytes
  max/ min on nodes  :       4622.62       4585.78

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5976: real time   16.0658


--------------------------------------- Iteration   4883(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0740
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7009: real time    3.7011
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8310: real time    3.8660

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2729864E+00  (-0.6280440E-02)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6834490 magnetization 

  free energy =  -0.143544864354E+04  energy without entropy=  -0.143541030533E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4883(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0713
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6676: real time    3.6680
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.7990: real time    3.8346

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9478193E-02  (-0.1007206E-01)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6765946 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7735
  2.0558  2.0558  2.0138  2.0138  1.6521  1.6521  1.0556  1.0556  1.0458  1.0458
  0.9132  0.9132  0.9059  0.7452  0.7452  0.5427  0.5427  0.5896  0.2198  0.4628
  0.4628  0.5009  0.5009  0.3705  0.3705  0.2719  0.4322  0.4322  0.4858  0.3053
  0.3346  0.3512  0.3512  0.3677  0.3677  0.4417  0.4286  0.3919

  free energy =  -0.143545812173E+04  energy without entropy=  -0.143542014257E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4883(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0713
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3641: real time    3.3645
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0587: real time    0.0594
    MIXING:  cpu time    0.0084: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.4950: real time    3.5314

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4615041E-03  (-0.5981047E-03)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6788244 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7696
  2.0575  2.0575  1.9929  1.9929  1.8520  1.4270  1.0651  1.0651  1.0694  1.0694
  0.9861  0.9861  0.9073  0.7642  0.7642  0.5536  0.5536  0.5417  0.5417  0.5900
  0.4923  0.4923  0.2342  0.2342  0.3664  0.3664  0.4135  0.4135  0.4812  0.4006
  0.4006  0.3017  0.4101  0.3571  0.3571  0.3648  0.3648  0.3435  0.3850

  free energy =  -0.143545858323E+04  energy without entropy=  -0.143542045402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4883(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0760
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3026: real time    2.3028
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3774: real time    2.4072

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.4263622E-04  (-0.7119084E-04)
 number of electron     895.9999885 magnetization 
 augmentation part      199.6788244 magnetization 

  free energy =  -0.143545862587E+04  energy without entropy=  -0.143542054778E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5600: real time    0.5603
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0415: real time    0.0426
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17183.81232-16996.26098-17243.51778    37.85417  -292.41523   -68.75942
  Hartree  2550.63960  2736.76023  2518.97617     2.98053  -304.19503   -74.72471
  E(xc)   -3991.67590 -3989.38070 -3989.68261     1.60977     0.44970    -1.21140
  Local    2345.11450  1964.25260  2424.49831   -40.29673   595.41498   142.89517
  n-local -2682.36509 -2682.36509 -2682.36509     0.00000     0.00000     0.00000
  augment  1409.08643  1409.08643  1409.08643     0.00000     0.00000     0.00000
  Kinetic 10508.47468 10495.07341 10509.86667     1.62063    -0.94689    -0.08659
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.16956   -38.46556   -28.76937     3.76836    -1.69247    -1.88694
  in kB     -14.32761   -27.32432   -20.43655     2.67689    -1.20226    -1.34041
  external pressure =      -20.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -1.96 kB
  Total+kin.     4.702      -6.387      -4.187       1.227      -2.620      -3.229


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.45862587 eV

  energy  without entropy=    -1435.42054778  energy(sigma->0) =    -1435.44593317
 
 d Force = 0.2833386E+00[ 0.161E+00, 0.405E+00]  d Energy = 0.2829202E+00 0.418E-03
 d Force = 0.1575760E+02[ 0.139E+02, 0.176E+02]  d Ewald  = 0.1575831E+02-0.717E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0812: real time    0.1311


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9964
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.458626  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.059938 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5321: real time    0.6303
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4625.72       4584.80

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4572: real time   15.8093


--------------------------------------- Iteration   4884(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0669
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6727: real time    3.6730
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8008: real time    3.8298

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.2824962E+00  (-0.6645991E-02)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6696174 magnetization 

  free energy =  -0.143574107942E+04  energy without entropy=  -0.143571066210E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4884(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0696
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6797: real time    3.6800
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0604
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8214: real time    3.8475

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9979952E-02  (-0.1060547E-01)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6634298 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  2.2285  1.9594  1.9055  1.9055  1.6265  1.2388  1.2388  1.1187  1.1187  0.9133
  0.9133  0.9455  0.6423  0.6423  0.5396  0.5396  0.4837  0.4837  0.5969  0.5286
  0.5286  0.4215  0.4215  0.2521  0.2521  0.2475  0.3918  0.3918  0.4532  0.3283
  0.3283  0.3623  0.3623  0.3882  0.3882  0.3725

  free energy =  -0.143575105937E+04  energy without entropy=  -0.143572065544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4884(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.1149
    SETDIJ:  cpu time    0.0245: real time    0.0249
     EDDAV:  cpu time    3.4880: real time    3.4884
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6588: real time    3.6960

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4965577E-03  (-0.6011732E-03)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6650795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7616
  2.2161  2.0130  1.9087  1.9087  1.6262  1.2405  1.2405  1.1327  1.1327  0.9246
  0.9246  0.9448  0.7133  0.7133  0.6125  0.5374  0.5374  0.4391  0.4391  0.5408
  0.5408  0.4695  0.4695  0.2534  0.2534  0.2459  0.4239  0.4239  0.2909  0.3396
  0.3396  0.4003  0.4003  0.4421  0.3990  0.3637  0.3788

  free energy =  -0.143575155593E+04  energy without entropy=  -0.143572115138E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4884(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0705
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1977: real time    2.1979
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2727: real time    2.2961

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.4841911E-04  (-0.6623439E-04)
 number of electron     895.9999894 magnetization 
 augmentation part      199.6650795 magnetization 

  free energy =  -0.143575160435E+04  energy without entropy=  -0.143572116921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17174.42857-17005.18452-17260.19902    42.39339  -285.81976   -63.66265
  Hartree  2557.86545  2729.06452  2503.41019     2.81880  -298.96426   -73.97424
  E(xc)   -3991.45831 -3989.11384 -3989.57359     1.68818     0.66483    -1.26985
  Local    2327.02519  1979.72001  2455.99532   -44.44877   582.42540   138.44688
  n-local -2681.08060 -2681.08060 -2681.08060     0.00000     0.00000     0.00000
  augment  1409.20356  1409.20356  1409.20356     0.00000     0.00000     0.00000
  Kinetic 10507.85339 10493.98470 10507.32689     1.68512     0.04880    -0.48036
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -20.65136   -39.03764   -30.54873     4.13672    -1.64498    -0.94021
  in kB     -14.66986   -27.73071   -21.70054     2.93856    -1.16852    -0.66789
  external pressure =      -21.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -2.63 kB
  Total+kin.     4.504      -7.093      -5.286       1.657      -2.362      -2.637


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.75160435 eV

  energy  without entropy=    -1435.72116921  energy(sigma->0) =    -1435.74145930
 
 d Force = 0.2935144E+00[ 0.170E+00, 0.417E+00]  d Energy = 0.2929785E+00 0.536E-03
 d Force = 0.1621968E+02[ 0.143E+02, 0.181E+02]  d Ewald  = 0.1622070E+02-0.102E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1243


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.751604  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.352917 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5316: real time    0.6402
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36858.94 KBytes
  max/ min on nodes  :       4627.55       4587.61

    ORTHCH:  cpu time    0.2581: real time    0.2581
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4999: real time   15.8392


--------------------------------------- Iteration   4885(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.1173
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7538: real time    3.7542
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8813: real time    3.9625

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2863122E+00  (-0.5466689E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6565093 magnetization 

  free energy =  -0.143603786813E+04  energy without entropy=  -0.143601648402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4885(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0629: real time    0.0921
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6655: real time    3.6658
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8231: real time    3.8533

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9072153E-02  (-0.9677368E-02)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6530972 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.2220  2.0186  1.8811  1.8811  1.6453  1.2786  1.2786  1.1694  1.1694  1.0404
  1.0404  0.9161  0.9161  0.7905  0.6710  0.6710  0.5521  0.5521  0.5559  0.5559
  0.4454  0.4454  0.4545  0.4545  0.2469  0.2689  0.3111  0.3111  0.3062  0.3763
  0.3763  0.3616  0.3616  0.4324  0.4324  0.4010  0.4010  0.3973  0.3804

  free energy =  -0.143604694028E+04  energy without entropy=  -0.143602582362E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4885(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0684: real time    0.1426
    SETDIJ:  cpu time    0.0273: real time    0.0274
     EDDAV:  cpu time    3.4291: real time    3.4294
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5928: real time    3.6679

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4395816E-03  (-0.5355184E-03)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6529048 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7713
  2.1871  1.8955  1.8955  1.8220  1.3690  1.3690  1.1402  1.1402  1.0230  1.0230
  0.8693  0.8693  0.6236  0.6236  0.7542  0.7542  0.5552  0.5552  0.4199  0.4199
  0.2168  0.4939  0.4939  0.3348  0.3348  0.4087  0.4087  0.3219  0.3219  0.3358
  0.4382  0.4305  0.3879  0.3879  0.3701

  free energy =  -0.143604737987E+04  energy without entropy=  -0.143602619570E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4885(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0695
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2754: real time    2.2759
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3387: real time    2.3727

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4435548E-04  (-0.6283531E-04)
 number of electron     895.9999866 magnetization 
 augmentation part      199.6529048 magnetization 

  free energy =  -0.143604742422E+04  energy without entropy=  -0.143602628975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5633: real time    0.5636
    STRESS:  cpu time    0.2010: real time    0.2010
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17166.24794-17013.43704-17276.61115    46.01837  -279.69068   -59.29342
  Hartree  2564.12972  2721.58918  2488.19520     1.86356  -293.95028   -73.71733
  E(xc)   -3991.21385 -3988.85029 -3989.45014     1.74535     0.88134    -1.32933
  Local    2311.09633  1994.35827  2486.91689   -46.89462   570.26171   135.22156
  n-local -2679.79943 -2679.79943 -2679.79943     0.00000     0.00000     0.00000
  augment  1409.34362  1409.34362  1409.34362     0.00000     0.00000     0.00000
  Kinetic 10507.11112 10492.96420 10504.83312     1.79233     0.96157    -0.81819
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.21191   -39.46297   -32.20336     4.52498    -1.53634     0.06329
  in kB     -15.06805   -28.03285   -22.87592     3.21436    -1.09135     0.04496
  external pressure =      -21.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.25 kB
  Total+kin.     4.233      -7.686      -6.293       2.086      -2.070      -2.000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.04742422 eV

  energy  without entropy=    -1436.02628975  energy(sigma->0) =    -1436.04037940
 
 d Force = 0.2963727E+00[ 0.171E+00, 0.422E+00]  d Energy = 0.2958199E+00 0.553E-03
 d Force = 0.1648337E+02[ 0.145E+02, 0.184E+02]  d Ewald  = 0.1648458E+02-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1191


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.047424  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.648737 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5336: real time    0.6586
    FEWALD:  cpu time    0.0088: real time    0.0095

 real space projection operators:
  total allocation   :      36864.84 KBytes
  max/ min on nodes  :       4624.31       4587.19

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.6078: real time   16.0713


--------------------------------------- Iteration   4886(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7402: real time    3.7406
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8701: real time    3.9027

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2814618E+00  (-0.4861858E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6452961 magnetization 

  free energy =  -0.143632884169E+04  energy without entropy=  -0.143631741316E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4886(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0855
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6516: real time    3.6520
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7894: real time    3.8323

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9093727E-02  (-0.9746745E-02)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6415211 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7776
  2.1781  1.9256  1.9256  1.8573  1.4100  1.4100  1.2763  1.2763  0.9851  0.9851
  0.9045  0.9045  0.7433  0.7433  0.8021  0.5902  0.5902  0.4325  0.4325  0.6189
  0.5677  0.5677  0.2125  0.3310  0.3310  0.3969  0.3969  0.4993  0.3254  0.3254
  0.4459  0.4229  0.4229  0.4006  0.4006  0.3666  0.3666

  free energy =  -0.143633793542E+04  energy without entropy=  -0.143632661715E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4886(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0697
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4111: real time    3.4114
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5479: real time    3.5752

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4420910E-03  (-0.5441928E-03)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6414061 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  2.1577  1.9414  1.9414  1.8286  1.4411  1.4411  1.3319  1.3319  0.9974  0.9974
  0.9033  0.9033  0.7369  0.7369  0.6531  0.6531  0.7646  0.7646  0.5413  0.5413
  0.4320  0.4320  0.2199  0.3310  0.3310  0.5038  0.5038  0.4032  0.4032  0.3260
  0.3260  0.4762  0.3969  0.3969  0.4093  0.4093  0.3642  0.3674

  free energy =  -0.143633837751E+04  energy without entropy=  -0.143632704814E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4886(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0695
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2387: real time    2.2389
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3046: real time    2.3365

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.4545564E-04  (-0.6374154E-04)
 number of electron     895.9999816 magnetization 
 augmentation part      199.6414061 magnetization 

  free energy =  -0.143633842296E+04  energy without entropy=  -0.143632705660E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5579: real time    0.5581
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0645: real time    0.0777
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17159.24910-17020.95971-17292.63287    48.59774  -274.08785   -55.65760
  Hartree  2569.75107  2714.15853  2473.45935     0.19314  -289.43050   -73.83822
  E(xc)   -3990.94564 -3988.60052 -3989.32438     1.77853     1.09422    -1.38670
  Local    2296.98697  2008.23782  2516.97640   -47.60766   559.28295   133.04944
  n-local -2678.55453 -2678.55453 -2678.55453     0.00000     0.00000     0.00000
  augment  1409.50852  1409.50852  1409.50852     0.00000     0.00000     0.00000
  Kinetic 10506.22080 10492.02489 10502.43502     1.94207     1.78340    -1.08148
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.91340   -39.81649   -33.76397     4.90382    -1.35778     1.08544
  in kB     -15.56636   -28.28397   -23.98451     3.48347    -0.96451     0.77105
  external pressure =      -22.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -3.87 kB
  Total+kin.     3.843      -8.216      -7.233       2.492      -1.742      -1.344


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.33842296 eV

  energy  without entropy=    -1436.32705660  energy(sigma->0) =    -1436.33463418
 
 d Force = 0.2912042E+00[ 0.164E+00, 0.419E+00]  d Energy = 0.2909987E+00 0.205E-03
 d Force = 0.1654408E+02[ 0.146E+02, 0.185E+02]  d Ewald  = 0.1654546E+02-0.138E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9963
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0473

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.338423  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.939736 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5393: real time    0.6942
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36861.89 KBytes
  max/ min on nodes  :       4624.73       4589.58

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4700: real time   15.9852


--------------------------------------- Iteration   4887(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0784
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6602: real time    3.6605
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.7870: real time    3.8285

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.2696626E+00  (-0.3500832E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6353325 magnetization 

  free energy =  -0.143660804014E+04  energy without entropy=  -0.143660531191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4887(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0921
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6718: real time    3.6721
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0597: real time    0.0600
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8146: real time    3.8595

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8153180E-02  (-0.8792702E-02)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6299892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7807
  2.0483  2.0483  1.8157  1.5559  1.5559  1.4715  1.4715  0.9835  0.9835  0.9993
  0.9993  0.6157  0.6157  0.7316  0.7316  0.6823  0.6823  0.4051  0.4051  0.5570
  0.5570  0.2358  0.4288  0.4288  0.4843  0.4843  0.3750  0.3750  0.3208  0.3208
  0.3341  0.4073  0.4073  0.4120  0.3943

  free energy =  -0.143661619332E+04  energy without entropy=  -0.143661358234E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4887(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0798
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3936: real time    3.3964
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5313: real time    3.5707

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3565856E-03  (-0.4865818E-03)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6305535 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0481  2.0481  1.8251  1.5472  1.5472  1.4855  1.4855  1.0336  1.0336  1.0524
  1.0524  0.7297  0.7297  0.6177  0.6177  0.6896  0.6896  0.5851  0.5851  0.2352
  0.4718  0.4718  0.4080  0.4080  0.5443  0.4051  0.4051  0.3096  0.3449  0.3449
  0.3767  0.3767  0.4039  0.4039  0.3923  0.4096

  free energy =  -0.143661654990E+04  energy without entropy=  -0.143661384774E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4887(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0469: real time    0.0664
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    2.2265: real time    2.2268
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3019: real time    2.3221

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1750313E-04  (-0.5612034E-04)
 number of electron     895.9999731 magnetization 
 augmentation part      199.6305535 magnetization 

  free energy =  -0.143661656741E+04  energy without entropy=  -0.143661401828E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5613: real time    0.5615
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0645: real time    0.0649
    FORHAR:  cpu time    0.0414: real time    0.0416
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0031
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17153.37092-17027.73459-17308.14245    50.01902  -269.05703   -52.75772
  Hartree  2574.75204  2707.24794  2458.77191    -2.19570  -285.35475   -74.27204
  E(xc)   -3990.67691 -3988.37831 -3989.20760     1.79282     1.30394    -1.44078
  Local    2284.60986  2020.86207  2546.56506   -46.49346   549.49980   131.83483
  n-local -2677.41478 -2677.41478 -2677.41478     0.00000     0.00000     0.00000
  augment  1409.64440  1409.64440  1409.64440     0.00000     0.00000     0.00000
  Kinetic 10505.25649 10491.16523 10500.15564     2.13454     2.51386    -1.24331
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.83130   -40.23952   -35.25930     5.25722    -1.09419     2.12098
  in kB     -16.21840   -28.58447   -25.04673     3.73451    -0.77726     1.50666
  external pressure =      -23.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -4.54 kB
  Total+kin.     3.278      -8.781      -8.126       2.865      -1.371      -0.670


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.61656741 eV

  energy  without entropy=    -1436.61401828  energy(sigma->0) =    -1436.61571770
 
 d Force = 0.2781967E+00[ 0.149E+00, 0.408E+00]  d Energy = 0.2781444E+00 0.522E-04
 d Force = 0.1640499E+02[ 0.144E+02, 0.184E+02]  d Ewald  = 0.1640644E+02-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0821: real time    0.1412


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9965
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0070

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.616567  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.217880 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5337: real time    0.6473
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.03 KBytes
  max/ min on nodes  :       4625.16       4590.84

    ORTHCH:  cpu time    0.2613: real time    0.2613
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4028: real time   15.8295


--------------------------------------- Iteration   4888(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0735
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6864: real time    3.6868
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8157: real time    3.8504

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.2497289E+00  (-0.3965674E-02)
 number of electron     895.9999592 magnetization 
 augmentation part      199.6246369 magnetization 

  free energy =  -0.143686627880E+04  energy without entropy=  -0.143687015572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4888(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0721: real time    0.0999
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6656: real time    3.6660
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8314: real time    3.8603

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8070882E-02  (-0.8729824E-02)
 number of electron     895.9999591 magnetization 
 augmentation part      199.6160475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7880
  2.0592  2.0592  1.8032  1.5643  1.5643  1.4889  1.4889  1.2346  1.2346  1.0224
  1.0224  0.8362  0.8362  0.7114  0.7114  0.5969  0.5969  0.6716  0.6716  0.2324
  0.3965  0.3965  0.5224  0.5224  0.5680  0.4151  0.4151  0.3122  0.3583  0.3583
  0.4467  0.4467  0.3363  0.4495  0.3818  0.3818  0.4143  0.4143

  free energy =  -0.143687434968E+04  energy without entropy=  -0.143687843864E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4888(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1207
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4105: real time    3.4108
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0087: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    3.5421: real time    3.6268

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3286800E-03  (-0.4924158E-03)
 number of electron     895.9999591 magnetization 
 augmentation part      199.6189225 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7896
  2.0562  2.0562  1.7916  1.6801  1.5581  1.5581  1.4756  1.2740  1.2740  1.0124
  1.0124  0.8795  0.8795  0.7162  0.7162  0.7498  0.7498  0.5845  0.5845  0.4317
  0.4317  0.5726  0.5374  0.5374  0.2361  0.4229  0.4229  0.3980  0.3980  0.3961
  0.3961  0.3081  0.3420  0.3420  0.3924  0.3924  0.3804  0.4244  0.4244

  free energy =  -0.143687467836E+04  energy without entropy=  -0.143687880899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4888(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0475: real time    0.0697
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.1911: real time    2.1914
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2658: real time    2.2888

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2669319E-04  (-0.5408102E-04)
 number of electron     895.9999591 magnetization 
 augmentation part      199.6189225 magnetization 

  free energy =  -0.143687470506E+04  energy without entropy=  -0.143687875802E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5551: real time    0.5553
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0401: real time    0.0407
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17148.51835-17033.77946-17323.02522    50.18923  -264.63120   -50.59179
  Hartree  2579.01645  2700.87669  2444.96406    -5.32631  -281.84874   -75.24741
  E(xc)   -3990.41572 -3988.18958 -3989.10952     1.78741     1.50926    -1.49131
  Local    2274.05737  2032.27545  2574.68533   -43.45276   541.04959   131.75634
  n-local -2676.38766 -2676.38766 -2676.38766     0.00000     0.00000     0.00000
  augment  1409.74627  1409.74627  1409.74627     0.00000     0.00000     0.00000
  Kinetic 10504.25846 10490.39459 10498.04482     2.35761     3.14935    -1.29704
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.87466   -40.69519   -36.71340     5.55518    -0.77174     3.12880
  in kB     -16.95956   -28.90816   -26.07967     3.94617    -0.54821     2.22257
  external pressure =      -23.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     -5.25 kB
  Total+kin.     2.604      -9.351      -8.991       3.184      -0.977      -0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.87470506 eV

  energy  without entropy=    -1436.87875802  energy(sigma->0) =    -1436.87605605
 
 d Force = 0.2581212E+00[ 0.127E+00, 0.389E+00]  d Energy = 0.2581377E+00-0.165E-04
 d Force = 0.1607357E+02[ 0.140E+02, 0.181E+02]  d Ewald  = 0.1607505E+02-0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1276


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9967
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0035

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.874705  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.476018 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5241: real time    0.6545
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36862.88 KBytes
  max/ min on nodes  :       4623.89       4591.83

    ORTHCH:  cpu time    0.2549: real time    0.2549
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4057: real time   15.8129


--------------------------------------- Iteration   4889(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0942
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7399: real time    3.7402
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8676: real time    3.9244

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2227742E+00  (-0.4966863E-02)
 number of electron     895.9999448 magnetization 
 augmentation part      199.6112764 magnetization 

  free energy =  -0.143709745256E+04  energy without entropy=  -0.143710531938E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4889(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0726
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6695: real time    3.6698
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7985: real time    3.8354

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8962568E-02  (-0.9646617E-02)
 number of electron     895.9999448 magnetization 
 augmentation part      199.6064869 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7949
  2.0638  2.0638  1.8162  1.8162  1.5156  1.5156  1.3860  1.3860  1.0776  0.8271
  0.8271  0.8175  0.8175  0.7862  0.7862  0.6624  0.6624  0.5254  0.5254  0.2339
  0.4804  0.4804  0.3975  0.3975  0.2800  0.5039  0.5039  0.3372  0.3372  0.4227
  0.4227  0.4008  0.4008  0.3548  0.4017  0.3812

  free energy =  -0.143710641513E+04  energy without entropy=  -0.143711413931E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4889(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0738
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5026: real time    3.5030
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6403: real time    3.6713

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.4099650E-03  (-0.5496213E-03)
 number of electron     895.9999448 magnetization 
 augmentation part      199.6079003 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.0264  2.0264  1.8780  1.8780  1.5457  1.5457  1.3974  1.3974  1.0848  0.7294
  0.7294  0.8362  0.8362  0.8159  0.8159  0.8038  0.8038  0.5523  0.5523  0.4808
  0.4808  0.2350  0.4084  0.4084  0.2776  0.5189  0.3589  0.3589  0.4363  0.4363
  0.4155  0.4155  0.3570  0.3570  0.4330  0.3753  0.3753

  free energy =  -0.143710682510E+04  energy without entropy=  -0.143711480672E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4889(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0822
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1899: real time    2.1902
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2548: real time    2.3011

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3044427E-04  (-0.5791522E-04)
 number of electron     895.9999448 magnetization 
 augmentation part      199.6079003 magnetization 

  free energy =  -0.143710685554E+04  energy without entropy=  -0.143711478084E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0581
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0402: real time    0.0420
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17144.56584-17039.14587-17337.17812    49.03747  -260.82639   -49.15323
  Hartree  2582.43173  2694.84990  2431.62184    -9.21727  -278.83153   -76.54453
  E(xc)   -3990.15902 -3988.02480 -3989.02768     1.77003     1.69960    -1.53596
  Local    2265.33212  2042.72345  2601.65158   -38.34041   533.81355   132.57631
  n-local -2675.50718 -2675.50718 -2675.50718     0.00000     0.00000     0.00000
  augment  1409.84777  1409.84777  1409.84777     0.00000     0.00000     0.00000
  Kinetic 10503.27662 10489.70086 10496.15722     2.58378     3.70704    -1.25611
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.97527   -41.18735   -38.06603     5.83360    -0.43771     4.08648
  in kB     -17.74138   -29.25777   -27.04052     4.14395    -0.31093     2.90286
  external pressure =      -24.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.73 kB
  total pressure  =     -5.95 kB
  Total+kin.     1.866      -9.929      -9.785       3.476      -0.597       0.637


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.10685554 eV

  energy  without entropy=    -1437.11478084  energy(sigma->0) =    -1437.10949731
 
 d Force = 0.2322312E+00[ 0.100E+00, 0.364E+00]  d Energy = 0.2321505E+00 0.807E-04
 d Force = 0.1556511E+02[ 0.135E+02, 0.176E+02]  d Ewald  = 0.1556658E+02-0.147E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0852: real time    0.1334


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0053

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.106856  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.708168 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5422: real time    0.6407
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36860.91 KBytes
  max/ min on nodes  :       4619.53       4590.28

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.5480: real time   15.9723


--------------------------------------- Iteration   4890(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0704
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.7818: real time    3.7822
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9119: real time    3.9420

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1908377E+00  (-0.5690447E-02)
 number of electron     895.9999358 magnetization 
 augmentation part      199.6045455 magnetization 

  free energy =  -0.143729766276E+04  energy without entropy=  -0.143730636107E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4890(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0711
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6641: real time    3.6644
       DOS:  cpu time    0.0022: real time    0.0110
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0084: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.8058: real time    3.8408

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9865393E-02  (-0.1046606E-01)
 number of electron     895.9999358 magnetization 
 augmentation part      199.6001418 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.0346  2.0346  1.8614  1.8614  1.6866  1.5077  1.4189  1.4189  1.0025  1.0025
  0.9681  0.9681  0.8392  0.8051  0.8051  0.7389  0.7389  0.6400  0.6400  0.4995
  0.4995  0.5442  0.2363  0.3601  0.3601  0.4256  0.4256  0.4586  0.4586  0.2880
  0.3396  0.3396  0.3755  0.3755  0.4197  0.4197  0.3738  0.3738  0.4122

  free energy =  -0.143730752815E+04  energy without entropy=  -0.143731643563E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4890(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0733
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.3465: real time    3.3469
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4779: real time    3.5161

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4346968E-03  (-0.5417100E-03)
 number of electron     895.9999358 magnetization 
 augmentation part      199.6001166 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.0091  2.0091  1.8859  1.7477  1.7477  1.2932  1.2932  1.3244  1.3244  0.9086
  0.9086  0.8921  0.6396  0.6396  0.6401  0.6401  0.5372  0.5372  0.5695  0.5695
  0.2523  0.3547  0.3547  0.4108  0.4108  0.5262  0.3125  0.3295  0.3295  0.4688
  0.4688  0.3823  0.3823  0.4210  0.4043

  free energy =  -0.143730796285E+04  energy without entropy=  -0.143731687605E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4890(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0736
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3224: real time    2.3227
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3877: real time    2.4245

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4559155E-04  (-0.6230662E-04)
 number of electron     895.9999358 magnetization 
 augmentation part      199.6001166 magnetization 

  free energy =  -0.143730800844E+04  energy without entropy=  -0.143731692528E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5603: real time    0.5605
    STRESS:  cpu time    0.1955: real time    0.1955
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0063: real time    0.0063
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17141.36630-17043.91424-17350.51202    46.51379  -257.64464   -48.43255
  Hartree  2585.54331  2689.32201  2418.90860   -13.87502  -276.26910   -78.05740
  E(xc)   -3989.91065 -3987.88333 -3988.95725     1.74332     1.87248    -1.57562
  Local    2257.76341  2052.18519  2627.27010   -31.09431   527.75349   134.15785
  n-local -2674.76357 -2674.76357 -2674.76357     0.00000     0.00000     0.00000
  augment  1409.96108  1409.96108  1409.96108     0.00000     0.00000     0.00000
  Kinetic 10502.38503 10489.10710 10494.53103     2.80457     4.21125    -1.11817
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.01917   -41.61725   -39.19351     6.09236    -0.07651     4.97410
  in kB     -18.48293   -29.56315   -27.84143     4.32776    -0.05435     3.53339
  external pressure =      -25.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -6.57 kB
  Total+kin.     1.147     -10.444     -10.420       3.743      -0.221       1.245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.30800844 eV

  energy  without entropy=    -1437.31692528  energy(sigma->0) =    -1437.31098072
 
 d Force = 0.2015643E+00[ 0.684E-01, 0.335E+00]  d Energy = 0.2011529E+00 0.411E-03
 d Force = 0.1490145E+02[ 0.128E+02, 0.170E+02]  d Ewald  = 0.1490286E+02-0.141E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1115


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.308008  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.909321 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5332: real time    0.6636
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4619.11       4592.95

    ORTHCH:  cpu time    0.2589: real time    0.2589
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5396: real time   15.9049


--------------------------------------- Iteration   4891(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0765
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.8100: real time    3.8103
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9383: real time    3.9762

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.1568881E+00  (-0.5564572E-02)
 number of electron     895.9999444 magnetization 
 augmentation part      199.5986432 magnetization 

  free energy =  -0.143746485095E+04  energy without entropy=  -0.143747211144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4891(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0482: real time    0.0750
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6559: real time    3.6562
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7983: real time    3.8260

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9833350E-02  (-0.1041842E-01)
 number of electron     895.9999444 magnetization 
 augmentation part      199.5922670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7961
  2.0131  2.0131  1.8678  1.8678  1.7751  1.3578  1.3578  1.3367  1.3367  0.9143
  0.9143  0.8209  0.8209  0.8348  0.5997  0.5997  0.4889  0.4889  0.5993  0.5993
  0.4227  0.4227  0.2489  0.5357  0.4255  0.4255  0.3063  0.3303  0.3303  0.3908
  0.3908  0.4930  0.4930  0.3845  0.3845  0.4453  0.4191

  free energy =  -0.143747468430E+04  energy without entropy=  -0.143748205027E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4891(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0542: real time    0.0841
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.3824: real time    3.3829
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5310: real time    3.5620

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4391345E-03  (-0.5522964E-03)
 number of electron     895.9999444 magnetization 
 augmentation part      199.5934144 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7963
  2.0306  2.0306  1.8642  1.8642  1.7667  1.3857  1.3857  1.3433  1.3433  0.9606
  0.9606  0.8295  0.8295  0.8313  0.6298  0.6298  0.5325  0.5325  0.6221  0.6221
  0.4580  0.4580  0.5442  0.4419  0.4419  0.2488  0.4640  0.4640  0.3959  0.3959
  0.3018  0.3368  0.3368  0.3849  0.3849  0.4388  0.4107  0.3583

  free energy =  -0.143747512343E+04  energy without entropy=  -0.143748265087E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4891(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0669: real time    0.1087
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2583: real time    2.2586
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3522: real time    2.3945

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5035227E-04  (-0.5902952E-04)
 number of electron     895.9999444 magnetization 
 augmentation part      199.5934144 magnetization 

  free energy =  -0.143747517378E+04  energy without entropy=  -0.143748268530E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5619: real time    0.5621
    STRESS:  cpu time    0.1982: real time    0.1982
    FORCOR:  cpu time    0.0637: real time    0.0641
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17138.75851-17048.18823-17362.95363    42.58825  -255.07448   -48.41559
  Hartree  2587.98731  2684.13295  2407.14659   -19.25816  -274.38272   -79.82373
  E(xc)   -3989.68098 -3987.77062 -3988.90641     1.71001     2.03060    -1.60228
  Local    2251.59154  2060.92161  2651.12277   -21.74857   523.07580   136.53161
  n-local -2674.22132 -2674.22132 -2674.22132     0.00000     0.00000     0.00000
  augment  1410.06501  1410.06501  1410.06501     0.00000     0.00000     0.00000
  Kinetic 10501.63640 10488.60810 10493.20748     2.99971     4.66314    -0.92348
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.01204   -42.08398   -40.17099     6.29123     0.31234     5.76652
  in kB     -19.18822   -29.89470   -28.53579     4.46903     0.22188     4.09629
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     -7.16 kB
  Total+kin.     0.444     -10.965     -10.950       3.956       0.151       1.802


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.47517378 eV

  energy  without entropy=    -1437.48268530  energy(sigma->0) =    -1437.47767762
 
 d Force = 0.1676386E+00[ 0.341E-01, 0.301E+00]  d Energy = 0.1671653E+00 0.473E-03
 d Force = 0.1410651E+02[ 0.120E+02, 0.162E+02]  d Ewald  = 0.1410785E+02-0.134E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1351


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.475174  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.076486 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5246: real time    0.7094
    FEWALD:  cpu time    0.0078: real time    0.0081

 real space projection operators:
  total allocation   :      36865.69 KBytes
  max/ min on nodes  :       4617.70       4596.47

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5582: real time   16.0269


--------------------------------------- Iteration   4892(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.1150
    SETDIJ:  cpu time    0.0258: real time    0.0264
     EDDAV:  cpu time    3.8498: real time    3.8501
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9779: real time    4.0564

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1208785E+00  (-0.5833362E-02)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5928376 magnetization 

  free energy =  -0.143759600193E+04  energy without entropy=  -0.143760074370E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4892(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0944
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6478: real time    3.6481
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7788: real time    3.8365

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1018552E-01  (-0.1077195E-01)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5878549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.0686  2.0686  1.8091  1.8091  1.4369  1.4369  1.2956  1.1313  1.1313  0.8863
  0.8863  0.5807  0.5807  0.7424  0.5132  0.5132  0.6328  0.6328  0.6268  0.5553
  0.5553  0.3825  0.3825  0.4867  0.4867  0.2677  0.4545  0.4170  0.4170  0.3822
  0.3822  0.3115  0.3342  0.3259  0.3648

  free energy =  -0.143760618745E+04  energy without entropy=  -0.143761083875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4892(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0808
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.3425: real time    3.3428
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4702: real time    3.5169

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4404031E-03  (-0.5467150E-03)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5889402 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.0811  2.0811  1.7981  1.7981  1.4845  1.4273  1.4273  1.0758  1.0758  0.9266
  0.9266  0.6109  0.6109  0.7292  0.7292  0.7524  0.5055  0.5055  0.6248  0.5451
  0.5451  0.4185  0.4185  0.2683  0.4212  0.4212  0.3108  0.3848  0.3848  0.3512
  0.3512  0.4420  0.4420  0.4218  0.4218  0.3773

  free energy =  -0.143760662785E+04  energy without entropy=  -0.143761120971E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4892(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0725
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2774: real time    2.2776
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3520: real time    2.3778

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3565817E-04  (-0.6175885E-04)
 number of electron     895.9999654 magnetization 
 augmentation part      199.5889402 magnetization 

  free energy =  -0.143760666351E+04  energy without entropy=  -0.143761128444E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5595: real time    0.5614
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0656: real time    0.0658
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0016
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17136.57268-17052.08738-17374.44790    37.25216  -253.09229   -49.08471
  Hartree  2590.17795  2679.22991  2396.19334   -25.19244  -272.91765   -81.82125
  E(xc)   -3989.47340 -3987.68490 -3988.87653     1.67412     2.16588    -1.61854
  Local    2246.29218  2069.13295  2673.35202   -10.44792   519.46979   139.62842
  n-local -2673.83779 -2673.83779 -2673.83779     0.00000     0.00000     0.00000
  augment  1410.16971  1410.16971  1410.16971     0.00000     0.00000     0.00000
  Kinetic 10501.02437 10488.16596 10492.19003     3.14525     5.09369    -0.65782
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.85112   -42.54300   -40.88860     6.43117     0.71943     6.44610
  in kB     -19.78427   -30.22077   -29.04555     4.56843     0.51105     4.57904
  external pressure =      -26.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.64 kB
  Total+kin.    -0.171     -11.463     -11.295       4.119       0.512       2.298


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.60666351 eV

  energy  without entropy=    -1437.61128444  energy(sigma->0) =    -1437.60820382
 
 d Force = 0.1320044E+00[-0.175E-02, 0.266E+00]  d Energy = 0.1314897E+00 0.515E-03
 d Force = 0.1320636E+02[ 0.111E+02, 0.153E+02]  d Ewald  = 0.1320764E+02-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1376


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0037

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.606664  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.207976 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5217: real time    0.6632
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4614.89       4597.73

    ORTHCH:  cpu time    0.2539: real time    0.2539
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.5152: real time   16.0123


--------------------------------------- Iteration   4893(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0955
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7530: real time    3.7535
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8814: real time    3.9391

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.8553507E-01  (-0.5412193E-02)
 number of electron     895.9999868 magnetization 
 augmentation part      199.5902488 magnetization 

  free energy =  -0.143769216292E+04  energy without entropy=  -0.143769312843E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4893(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0733
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6428: real time    3.6432
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7833: real time    3.8109

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9557941E-02  (-0.1013490E-01)
 number of electron     895.9999868 magnetization 
 augmentation part      199.5867635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.0779  2.0779  1.7974  1.7974  1.5270  1.4551  1.4551  1.0886  1.0886  1.0857
  1.0857  0.8183  0.8183  0.5236  0.5236  0.7630  0.6277  0.6277  0.5884  0.5884
  0.4927  0.4927  0.5697  0.3841  0.3841  0.4890  0.4890  0.2747  0.4262  0.4262
  0.3610  0.3610  0.3383  0.3383  0.3691  0.3691  0.3752  0.3752

  free energy =  -0.143770172086E+04  energy without entropy=  -0.143770294875E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4893(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0722
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3509: real time    3.3513
       DOS:  cpu time    0.0019: real time    0.0039
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4928: real time    3.5194

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.3752542E-03  (-0.4887004E-03)
 number of electron     895.9999868 magnetization 
 augmentation part      199.5873448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7810
  2.0707  2.0707  1.8022  1.8022  1.5184  1.4615  1.4615  1.1235  1.1235  1.1116
  1.1116  0.8340  0.8340  0.5321  0.5321  0.7501  0.6955  0.6955  0.5402  0.5402
  0.5637  0.5637  0.5622  0.4206  0.4206  0.4811  0.4811  0.3580  0.3580  0.2666
  0.4226  0.4226  0.3697  0.3697  0.3373  0.3501  0.3501  0.3742  0.3742

  free energy =  -0.143770209612E+04  energy without entropy=  -0.143770310292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4893(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0921
    SETDIJ:  cpu time    0.0250: real time    0.0268
     EDDAV:  cpu time    2.1880: real time    2.1885
       DOS:  cpu time    0.0019: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time    2.2648: real time    2.3107

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.3382779E-04  (-0.4909346E-04)
 number of electron     895.9999868 magnetization 
 augmentation part      199.5873448 magnetization 

  free energy =  -0.143770212994E+04  energy without entropy=  -0.143770321093E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0362: real time    0.0362
    FORNL :  cpu time    0.5723: real time    0.5726
    STRESS:  cpu time    0.2354: real time    0.2354
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.63994-17055.73859-17384.95920    30.51748  -251.66473   -50.42004
  Hartree  2592.12061  2674.73894  2386.46996   -32.00415  -272.00478   -83.88270
  E(xc)   -3989.28668 -3987.61542 -3988.85917     1.63488     2.28478    -1.61731
  Local    2241.76715  2076.90122  2693.52597     3.11735   517.03500   143.28541
  n-local -2673.68389 -2673.68389 -2673.68389     0.00000     0.00000     0.00000
  augment  1410.30301  1410.30301  1410.30301     0.00000     0.00000     0.00000
  Kinetic 10500.62475 10487.78117 10491.53093     3.24935     5.46963    -0.36459
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.42648   -42.94504   -41.30388     6.51491     1.11991     7.00077
  in kB     -20.19298   -30.50636   -29.34055     4.62792     0.79554     4.97306
  external pressure =      -26.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.98 kB
  Total+kin.    -0.616     -11.903     -11.424       4.235       0.845       2.726


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70212994 eV

  energy  without entropy=    -1437.70321093  energy(sigma->0) =    -1437.70249027
 
 d Force = 0.9580604E-01[-0.379E-01, 0.230E+00]  d Energy = 0.9546643E-01 0.340E-03
 d Force = 0.1222851E+02[ 0.101E+02, 0.143E+02]  d Ewald  = 0.1222973E+02-0.122E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1320


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.702130  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.303443 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5388: real time    0.7379
    FEWALD:  cpu time    0.0087: real time    0.0102

 real space projection operators:
  total allocation   :      36864.14 KBytes
  max/ min on nodes  :       4617.00       4597.59

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4458: real time   15.9713


--------------------------------------- Iteration   4894(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0726
    SETDIJ:  cpu time    0.0256: real time    0.0291
     EDDAV:  cpu time    3.8444: real time    3.8455
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0590: real time    0.0597
    MIXING:  cpu time    0.0024: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    3.9753: real time    4.0141

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) :-0.5045117E-01  (-0.5529829E-02)
 number of electron     896.0000039 magnetization 
 augmentation part      199.5925413 magnetization 

  free energy =  -0.143775254729E+04  energy without entropy=  -0.143774946742E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4894(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0994
    SETDIJ:  cpu time    0.0258: real time    0.0288
     EDDAV:  cpu time    3.6353: real time    3.6356
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0073: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.7632: real time    3.8359

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9933158E-02  (-0.1053245E-01)
 number of electron     896.0000039 magnetization 
 augmentation part      199.5881377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7729
  2.1132  2.1132  1.7210  1.5111  1.5111  1.3145  1.1931  1.1931  1.1464  1.1464
  0.8464  0.8464  0.5111  0.5111  0.6005  0.6005  0.6974  0.6974  0.4430  0.4430
  0.5793  0.5793  0.4668  0.4668  0.4585  0.4585  0.2938  0.3507  0.3507  0.3272
  0.4209  0.3621  0.3884  0.3884  0.3871  0.3871

  free energy =  -0.143776248045E+04  energy without entropy=  -0.143775945793E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4894(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0752
    SETDIJ:  cpu time    0.0244: real time    0.0252
     EDDAV:  cpu time    3.3437: real time    3.3440
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4843: real time    3.5127

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3786493E-03  (-0.5269523E-03)
 number of electron     896.0000039 magnetization 
 augmentation part      199.5881454 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7805
  2.1461  2.1461  1.7492  1.4864  1.4864  1.4111  1.1869  1.1869  1.1087  1.1087
  0.8456  0.8456  0.6446  0.6446  0.8316  0.8316  0.6149  0.6149  0.5140  0.5140
  0.5546  0.5546  0.4059  0.4059  0.4696  0.4696  0.2934  0.4302  0.4302  0.3407
  0.3407  0.3244  0.3894  0.3894  0.3612  0.4012  0.4012

  free energy =  -0.143776285910E+04  energy without entropy=  -0.143775978828E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4894(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0725
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.3163: real time    2.3165
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3924: real time    2.4188

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.1882505E-04  (-0.6175633E-04)
 number of electron     896.0000039 magnetization 
 augmentation part      199.5881454 magnetization 

  free energy =  -0.143776287792E+04  energy without entropy=  -0.143775993786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5560: real time    0.5563
    STRESS:  cpu time    0.1996: real time    0.1996
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17132.79821-17059.27032-17394.46902    22.41601  -250.75029   -52.40120
  Hartree  2593.78281  2670.38528  2377.43874   -39.22464  -271.41389   -86.20472
  E(xc)   -3989.13285 -3987.56978 -3988.85861     1.59364     2.38153    -1.59645
  Local    2237.75791  2084.53827  2712.12463    18.45416   515.45880   147.70844
  n-local -2673.71259 -2673.71259 -2673.71259     0.00000     0.00000     0.00000
  augment  1410.44413  1410.44413  1410.44413     0.00000     0.00000     0.00000
  Kinetic 10500.41656 10487.43488 10491.18746     3.31072     5.82641    -0.06478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.87372   -43.38160   -41.47673     6.54989     1.50255     7.44128
  in kB     -20.51069   -30.81648   -29.46333     4.65277     1.06735     5.28598
  external pressure =      -26.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -8.24 kB
  Total+kin.    -0.988     -12.353     -11.379       4.310       1.143       3.095


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.76287792 eV

  energy  without entropy=    -1437.75993786  energy(sigma->0) =    -1437.76189790
 
 d Force = 0.6060403E-01[-0.725E-01, 0.194E+00]  d Energy = 0.6074798E-01-0.144E-03
 d Force = 0.1119878E+02[ 0.910E+01, 0.133E+02]  d Ewald  = 0.1119995E+02-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1215


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9992
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0045

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.762878  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.364191 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5337: real time    0.6535
    FEWALD:  cpu time    0.0076: real time    0.0077

 real space projection operators:
  total allocation   :      36866.81 KBytes
  max/ min on nodes  :       4617.56       4598.72

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5634: real time   15.9728


--------------------------------------- Iteration   4895(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0783
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7884: real time    3.7887
       DOS:  cpu time    0.0022: real time    0.0030
    CHARGE:  cpu time    0.0593: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9210: real time    3.9592

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1645840E-01  (-0.6333884E-02)
 number of electron     896.0000166 magnetization 
 augmentation part      199.5937361 magnetization 

  free energy =  -0.143777931750E+04  energy without entropy=  -0.143777206856E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4895(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0854
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6234: real time    3.6246
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7536: real time    3.8041

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1072723E-01  (-0.1157831E-01)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5854907 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7948
  2.1510  2.1510  1.5586  1.5586  1.6139  1.6004  1.2490  1.2490  1.2246  1.1369
  1.1369  0.9231  0.8289  0.8289  0.7250  0.7250  0.6759  0.6759  0.6042  0.6042
  0.5110  0.5110  0.4140  0.4140  0.5114  0.5114  0.4377  0.4377  0.2885  0.3012
  0.3269  0.3269  0.3498  0.3498  0.4275  0.4275  0.4410  0.3992  0.3880

  free energy =  -0.143779004473E+04  energy without entropy=  -0.143778325348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4895(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0740
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4280: real time    3.4283
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0584
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5581: real time    3.5958

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3649902E-03  (-0.6365314E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5868920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.0975  2.0975  1.5628  1.5628  1.6219  1.6219  1.1523  1.1523  1.0715  1.0715
  0.8694  0.8694  0.8278  0.8278  0.6835  0.6835  0.7076  0.5356  0.5356  0.3827
  0.3827  0.3994  0.3994  0.4592  0.4592  0.4391  0.4391  0.2975  0.4557  0.4196
  0.4196  0.3716  0.3716  0.3441  0.3604

  free energy =  -0.143779040972E+04  energy without entropy=  -0.143778329402E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4895(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0748
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.7305: real time    2.7307
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0596: real time    0.0598
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    2.8717: real time    2.8996

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.7940784E-05  (-0.1056749E-03)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5860848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.0887  2.0887  1.7841  1.5662  1.5662  1.5807  1.3025  1.3025  1.1497  1.1497
  0.9260  0.9260  0.8220  0.8220  0.6746  0.6746  0.7053  0.5314  0.5314  0.4472
  0.4472  0.4120  0.4120  0.2493  0.4731  0.4731  0.4149  0.4149  0.4727  0.4226
  0.4226  0.3731  0.3731  0.3370  0.3370  0.3644

  free energy =  -0.143779041766E+04  energy without entropy=  -0.143778339005E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4895(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0498: real time    0.0733
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.0384: real time    2.0386
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1157: real time    2.1394

 eigenvalue-minimisations  :   808
 total energy-change (2. order) : 0.2961718E-04  (-0.3190624E-04)
 number of electron     896.0000165 magnetization 
 augmentation part      199.5860848 magnetization 

  free energy =  -0.143779038805E+04  energy without entropy=  -0.143778331019E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5609: real time    0.5611
    STRESS:  cpu time    0.2010: real time    0.2011
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0072: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17130.90043-17062.80434-17402.97583    13.00051  -250.30019   -55.00856
  Hartree  2595.63526  2666.33095  2369.25201   -47.22452  -271.60562   -88.52124
  E(xc)   -3989.04703 -3987.57792 -3988.91805     1.55204     2.45071    -1.55731
  Local    2233.54379  2091.85645  2728.78622    35.86526   515.16703   152.49680
  n-local -2673.84892 -2673.84892 -2673.84892     0.00000     0.00000     0.00000
  augment  1410.44931  1410.44931  1410.44931     0.00000     0.00000     0.00000
  Kinetic 10500.32358 10486.98552 10491.06764     3.32164     6.13723     0.23205
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.47591   -44.24043   -41.81910     6.51492     1.84916     7.64174
  in kB     -20.93845   -31.42656   -29.70654     4.62793     1.31357     5.42838
  external pressure =      -27.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -8.67 kB
  Total+kin.    -1.484     -13.087     -11.454       4.331       1.395       3.316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.79038805 eV

  energy  without entropy=    -1437.78331019  energy(sigma->0) =    -1437.78802876
 
 d Force = 0.2747488E-01[-0.105E+00, 0.160E+00]  d Energy = 0.2751012E-01-0.352E-04
 d Force = 0.1014197E+02[ 0.805E+01, 0.122E+02]  d Ewald  = 0.1014312E+02-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0854: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9996
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.790388  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.391701 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5433: real time    0.6457
    FEWALD:  cpu time    0.0095: real time    0.0097

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4617.98       4599.70

    ORTHCH:  cpu time    0.2552: real time    0.2552
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   18.1938: real time   18.5847


--------------------------------------- Iteration   4896(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0882
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8428: real time    3.8432
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9743: real time    4.0208

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1376347E-01  (-0.5471387E-02)
 number of electron     896.0000281 magnetization 
 augmentation part      199.5850546 magnetization 

  free energy =  -0.143777665419E+04  energy without entropy=  -0.143776492842E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4896(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0477: real time    0.0741
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6510: real time    3.6513
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7932: real time    3.8206

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9973200E-02  (-0.1091347E-01)
 number of electron     896.0000282 magnetization 
 augmentation part      199.5843961 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7983
  2.1012  2.1012  1.7420  1.7420  1.5052  1.5052  1.4220  1.4220  1.1646  1.1646
  0.9084  0.9084  0.8368  0.8368  0.6471  0.6471  0.5235  0.5235  0.6875  0.4943
  0.4943  0.4029  0.4029  0.5299  0.5299  0.4822  0.4249  0.4249  0.4510  0.4510
  0.3102  0.3102  0.3201  0.3822  0.3822  0.3943  0.3943  0.3660

  free energy =  -0.143778662739E+04  energy without entropy=  -0.143777482530E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4896(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0693
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3765: real time    3.3768
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5067: real time    3.5406

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3870842E-03  (-0.5827579E-03)
 number of electron     896.0000282 magnetization 
 augmentation part      199.5847516 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.0969  2.0969  1.7664  1.7664  1.5126  1.5126  1.4227  1.4227  1.1679  1.1679
  0.8985  0.8985  0.8214  0.8214  0.6065  0.6065  0.7135  0.5683  0.5683  0.6109
  0.6109  0.4216  0.4216  0.4942  0.4942  0.3221  0.3221  0.4922  0.4922  0.4241
  0.4241  0.4506  0.3035  0.3780  0.3780  0.3893  0.3893  0.3450  0.3578

  free energy =  -0.143778701448E+04  energy without entropy=  -0.143777536000E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4896(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.1073
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2916: real time    2.2918
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3543: real time    2.4271

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.2224499E-04  (-0.6149092E-04)
 number of electron     896.0000282 magnetization 
 augmentation part      199.5847516 magnetization 

  free energy =  -0.143778703672E+04  energy without entropy=  -0.143777539025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5557: real time    0.5559
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17128.82007-17066.44843-17410.49197     2.34105  -250.26289   -58.22500
  Hartree  2596.58762  2662.37007  2362.33159   -55.60563  -272.20896   -90.97052
  E(xc)   -3988.99860 -3987.60452 -3988.99788     1.50901     2.50662    -1.49133
  Local    2230.10458  2099.27113  2743.14360    54.88458   515.79222   157.90552
  n-local -2674.10044 -2674.10044 -2674.10044     0.00000     0.00000     0.00000
  augment  1410.43898  1410.43898  1410.43898     0.00000     0.00000     0.00000
  Kinetic 10500.43961 10486.51114 10491.25367     3.28562     6.38731     0.49328
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.97980   -45.19355   -42.05393     6.41463     2.21431     7.71195
  in kB     -21.29640   -32.10361   -29.87335     4.55669     1.57295     5.47825
  external pressure =      -27.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -9.08 kB
  Total+kin.    -1.923     -13.874     -11.451       4.303       1.640       3.469


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.78703672 eV

  energy  without entropy=    -1437.77539025  energy(sigma->0) =    -1437.78315457
 
 d Force =-0.2984261E-02[-0.135E+00, 0.129E+00]  d Energy =-0.3351323E-02 0.367E-03
 d Force = 0.9078689E+01[ 0.699E+01, 0.112E+02]  d Ewald  = 0.9079840E+01-0.115E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0866: real time    0.1482


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0000
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0036

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.787037  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.388349 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5431: real time    0.7459
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36871.31 KBytes
  max/ min on nodes  :       4620.23       4598.30

    ORTHCH:  cpu time    0.2584: real time    0.2584
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5980: real time   16.1038


--------------------------------------- Iteration   4897(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0715
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7640: real time    3.7643
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8937: real time    3.9250

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4195934E-01  (-0.5013377E-02)
 number of electron     896.0000424 magnetization 
 augmentation part      199.5874279 magnetization 

  free energy =  -0.143774505513E+04  energy without entropy=  -0.143772888866E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4897(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1266
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.6413: real time    3.6417
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8218: real time    3.8632

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1006227E-01  (-0.1085705E-01)
 number of electron     896.0000424 magnetization 
 augmentation part      199.5898300 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8066
  2.0372  2.0372  1.8121  1.8121  1.5542  1.5542  1.5819  1.3011  0.9406  0.9406
  0.9288  0.9288  0.8923  0.8266  0.6089  0.6089  0.6616  0.6006  0.6006  0.4677
  0.4677  0.3063  0.3063  0.2752  0.4493  0.4493  0.4394  0.4394  0.3462  0.3462
  0.4326  0.4326  0.4487  0.4277  0.3787  0.3960

  free energy =  -0.143775511740E+04  energy without entropy=  -0.143773844572E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4897(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0562: real time    0.0787
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.4720: real time    3.4723
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0578: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6216: real time    3.6455

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2975079E-03  (-0.5925210E-03)
 number of electron     896.0000424 magnetization 
 augmentation part      199.5893380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8111
  2.0621  2.0621  1.7973  1.7973  1.5802  1.5802  1.4679  1.3995  0.9263  0.9263
  1.0182  0.9506  0.9506  0.8218  0.7671  0.7671  0.6513  0.6513  0.5264  0.5264
  0.4278  0.4278  0.2753  0.3212  0.3212  0.5313  0.4592  0.4592  0.3503  0.3503
  0.3783  0.3783  0.4291  0.4291  0.3855  0.4284  0.4284

  free energy =  -0.143775541491E+04  energy without entropy=  -0.143773905545E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4897(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0779
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.3595: real time    2.3597
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4238: real time    2.4651

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.1329480E-04  (-0.6359355E-04)
 number of electron     896.0000424 magnetization 
 augmentation part      199.5893380 magnetization 

  free energy =  -0.143775542820E+04  energy without entropy=  -0.143773895766E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5590: real time    0.5593
    STRESS:  cpu time    0.2035: real time    0.2035
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0394: real time    0.0395
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17126.45822-17070.29223-17417.04025    -9.47161  -250.58365   -62.03757
  Hartree  2598.06149  2658.86596  2356.01688   -64.30514  -273.18164   -93.69073
  E(xc)   -3988.95985 -3987.62622 -3989.05976     1.46412     2.53918    -1.40086
  Local    2226.17692  2106.66192  2756.20002    75.32991   517.13357   164.07972
  n-local -2674.46343 -2674.46343 -2674.46343     0.00000     0.00000     0.00000
  augment  1410.51317  1410.51317  1410.51317     0.00000     0.00000     0.00000
  Kinetic 10500.77550 10486.06127 10491.69183     3.21207     6.59431     0.70276
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.98589   -45.91103   -41.77302     6.22935     2.50176     7.65332
  in kB     -21.30072   -32.61328   -29.67381     4.42507     1.77714     5.43660
  external pressure =      -27.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -9.19 kB
  Total+kin.    -2.018     -14.483     -11.083       4.212       1.814       3.555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.75542820 eV

  energy  without entropy=    -1437.73895766  energy(sigma->0) =    -1437.74993802
 
 d Force =-0.3091887E-01[-0.163E+00, 0.101E+00]  d Energy =-0.3160852E-01 0.690E-03
 d Force = 0.8029085E+01[ 0.595E+01, 0.101E+02]  d Ewald  = 0.8030255E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0850: real time    0.1327


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0004
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.755428  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.356741 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5417: real time    0.6570
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4622.34       4598.02

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.7502: real time   16.1268


--------------------------------------- Iteration   4898(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0724
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.8161: real time    3.8164
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0579: real time    0.0580
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.9486: real time    3.9779

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.6492614E-01  (-0.3583628E-02)
 number of electron     896.0000476 magnetization 
 augmentation part      199.6017828 magnetization 

  free energy =  -0.143769048877E+04  energy without entropy=  -0.143766931643E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4898(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0551: real time    0.0825
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6470: real time    3.6474
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7971: real time    3.8271

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7708260E-02  (-0.8637498E-02)
 number of electron     896.0000476 magnetization 
 augmentation part      199.5947939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  2.0436  2.0436  1.7409  1.7409  1.5388  1.3584  1.3584  1.3563  1.3563  0.9887
  0.9887  1.0708  1.0708  0.8304  0.8304  0.8514  0.5795  0.5795  0.6411  0.6411
  0.4207  0.4207  0.4715  0.4715  0.5475  0.2572  0.3083  0.3083  0.4358  0.4358
  0.3244  0.3851  0.3851  0.4560  0.3724  0.4035  0.4035  0.4247  0.4085

  free energy =  -0.143769819703E+04  energy without entropy=  -0.143767716230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4898(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0766: real time    0.1053
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3551: real time    3.3554
       DOS:  cpu time    0.0020: real time    0.0026
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5258: real time    3.5546

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2885007E-03  (-0.4737491E-03)
 number of electron     896.0000476 magnetization 
 augmentation part      199.5953097 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.1658  2.0512  1.8090  1.6231  1.6231  1.3331  1.1492  1.1492  1.0680  1.0680
  0.9681  0.9681  0.9668  0.9668  0.6557  0.6557  0.5943  0.4626  0.4626  0.3803
  0.3803  0.4952  0.4952  0.2843  0.2843  0.4461  0.4461  0.3738  0.3738  0.4254
  0.4254  0.4150  0.4150  0.3894  0.3692

  free energy =  -0.143769848553E+04  energy without entropy=  -0.143767755637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4898(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0774
    SETDIJ:  cpu time    0.0267: real time    0.0270
     EDDAV:  cpu time    2.3712: real time    2.3714
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4364: real time    2.4779

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1899985E-04  (-0.7568566E-04)
 number of electron     896.0000476 magnetization 
 augmentation part      199.5953097 magnetization 

  free energy =  -0.143769850453E+04  energy without entropy=  -0.143767756850E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0620: real time    0.0621
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17123.74570-17074.40176-17422.65279   -22.32905  -251.20446   -66.44114
  Hartree  2599.83636  2655.15022  2350.94707   -73.47108  -274.07726   -96.58010
  E(xc)   -3988.94555 -3987.65342 -3989.13531     1.41150     2.55435    -1.29125
  Local    2221.79411  2114.69818  2767.09187    97.21025   518.71262   170.84258
  n-local -2674.81045 -2674.81045 -2674.81045     0.00000     0.00000     0.00000
  augment  1410.58769  1410.58769  1410.58769     0.00000     0.00000     0.00000
  Kinetic 10501.19540 10485.54738 10492.32642     3.13709     6.74430     0.87486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.71962   -46.51363   -41.27698     5.95871     2.72955     7.40495
  in kB     -21.11158   -33.04134   -29.32144     4.23282     1.93896     5.26016
  external pressure =      -27.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.16 kB
  Total+kin.    -1.928     -14.999     -10.562       4.059       1.931       3.531


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.69850453 eV

  energy  without entropy=    -1437.67756850  energy(sigma->0) =    -1437.69152585
 
 d Force =-0.5649090E-01[-0.188E+00, 0.749E-01]  d Energy =-0.5692367E-01 0.433E-03
 d Force = 0.7007980E+01[ 0.494E+01, 0.908E+01]  d Ewald  = 0.7009195E+01-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0858: real time    0.1264


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0007
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.698505  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.299817 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5334: real time    0.6429
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36869.48 KBytes
  max/ min on nodes  :       4620.23       4598.44

    ORTHCH:  cpu time    0.2605: real time    0.2605
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6865: real time   16.0167


--------------------------------------- Iteration   4899(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.1297
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7164: real time    3.7196
       DOS:  cpu time    0.0021: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8468: real time    3.9403

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.8805925E-01  (-0.3497349E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.6040474 magnetization 

  free energy =  -0.143761042628E+04  energy without entropy=  -0.143758553805E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4899(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0742
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6981: real time    3.6984
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8267: real time    3.8669

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.8232145E-02  (-0.8943316E-02)
 number of electron     896.0000389 magnetization 
 augmentation part      199.6003714 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8127
  2.1678  1.8899  1.8899  1.7959  1.5255  1.5255  1.3608  1.3608  1.1809  1.0701
  1.0701  0.9000  0.9000  0.8455  0.8455  0.6715  0.6715  0.5941  0.4605  0.4605
  0.5029  0.5029  0.3454  0.3454  0.4386  0.4386  0.3051  0.3051  0.5027  0.4230
  0.4230  0.3490  0.3873  0.3873  0.3780  0.4317  0.4185

  free energy =  -0.143761865842E+04  energy without entropy=  -0.143759382353E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4899(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0738
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4304: real time    3.4307
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5734: real time    3.5992

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2712438E-03  (-0.5209919E-03)
 number of electron     896.0000389 magnetization 
 augmentation part      199.6014375 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.2009  1.8928  1.8928  1.7739  1.7739  1.4685  1.4685  1.3265  1.1840  1.0696
  1.0696  0.8955  0.8283  0.8283  0.6932  0.6932  0.7478  0.7478  0.4585  0.4585
  0.5010  0.5010  0.5432  0.5432  0.4480  0.4480  0.3443  0.3443  0.3050  0.3050
  0.4387  0.4387  0.4332  0.3854  0.3854  0.3534  0.3929  0.3760

  free energy =  -0.143761892967E+04  energy without entropy=  -0.143759394853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4899(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0709
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3215: real time    2.3217
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3865: real time    2.4207

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1041617E-04  (-0.6851510E-04)
 number of electron     896.0000389 magnetization 
 augmentation part      199.6014375 magnetization 

  free energy =  -0.143761891925E+04  energy without entropy=  -0.143759421485E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0663: real time    0.0663
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5667: real time    0.5670
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0410: real time    0.0412
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.64769-17078.81665-17427.36696   -36.10572  -252.06465   -71.43783
  Hartree  2601.36505  2651.06458  2347.16076   -83.03153  -275.51241   -99.38065
  E(xc)   -3988.97131 -3987.69284 -3989.22528     1.35886     2.55293    -1.15329
  Local    2217.31935  2123.48101  2775.75565   120.40841   521.14121   178.01096
  n-local -2675.16675 -2675.16675 -2675.16675     0.00000     0.00000     0.00000
  augment  1410.64208  1410.64208  1410.64208     0.00000     0.00000     0.00000
  Kinetic 10501.68997 10484.96425 10493.06736     3.03754     6.82732     0.97208
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.40076   -47.15579   -40.76462     5.66756     2.94440     7.01126
  in kB     -20.88507   -33.49750   -28.95748     4.02600     2.09158     4.98051
  external pressure =      -27.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     -9.12 kB
  Total+kin.    -1.805     -15.535     -10.031       3.892       2.029       3.428


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.61891925 eV

  energy  without entropy=    -1437.59421485  energy(sigma->0) =    -1437.61068445
 
 d Force =-0.7952025E-01[-0.211E+00, 0.518E-01]  d Energy =-0.7958528E-01 0.650E-04
 d Force = 0.6030119E+01[ 0.397E+01, 0.809E+01]  d Ewald  = 0.6031351E+01-0.123E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0841: real time    0.1698


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0056

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.618919  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.220232 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5394: real time    0.7353
    FEWALD:  cpu time    0.0078: real time    0.0078

 real space projection operators:
  total allocation   :      36870.75 KBytes
  max/ min on nodes  :       4617.98       4600.12

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.004
     LOOP+:  cpu time   15.6187: real time   16.2005


--------------------------------------- Iteration   4900(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0873
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6963: real time    3.6968
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8250: real time    3.8756

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1079399E+00  (-0.3592917E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6074364 magnetization 

  free energy =  -0.143751098977E+04  energy without entropy=  -0.143748387850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4900(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0671
    SETDIJ:  cpu time    0.0242: real time    0.0242
     EDDAV:  cpu time    3.6102: real time    3.6105
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0617: real time    0.0621
    MIXING:  cpu time    0.0073: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7524: real time    3.7751

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8167328E-02  (-0.8815187E-02)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6031834 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8123
  2.1908  1.9783  1.9783  1.7629  1.6298  1.6298  1.1116  1.1116  0.8830  0.8830
  0.9769  0.9769  0.9023  0.9023  0.8990  0.5879  0.5879  0.6209  0.4296  0.4296
  0.4574  0.4574  0.5208  0.4294  0.4294  0.2951  0.2951  0.4146  0.4146  0.4382
  0.3988  0.3595  0.3595  0.3515  0.3372

  free energy =  -0.143751915710E+04  energy without entropy=  -0.143749196118E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4900(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0767
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4145: real time    3.4149
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5549: real time    3.5893

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2862431E-03  (-0.5049066E-03)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6039860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8085
  2.1864  1.9891  1.9891  1.8619  1.5707  1.5707  1.1494  1.1494  1.0356  1.0356
  0.8791  0.8791  0.8420  0.8420  0.7531  0.7531  0.7593  0.5587  0.5587  0.4286
  0.4286  0.4621  0.4621  0.2830  0.2830  0.4251  0.4251  0.4778  0.4685  0.4017
  0.4017  0.3572  0.3572  0.3363  0.3475  0.3983

  free energy =  -0.143751944334E+04  energy without entropy=  -0.143749222194E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4900(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0534: real time    0.0818
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    2.2164: real time    2.2166
       DOS:  cpu time    0.0021: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.2967: real time    2.3253

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.8818111E-05  (-0.5822617E-04)
 number of electron     896.0000192 magnetization 
 augmentation part      199.6039860 magnetization 

  free energy =  -0.143751943453E+04  energy without entropy=  -0.143749209208E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5619: real time    0.5620
    STRESS:  cpu time    0.1990: real time    0.1990
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0428
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17117.16644-17083.55071-17431.22275   -50.66191  -253.10436   -77.03814
  Hartree  2602.96410  2647.05368  2343.87753   -92.66256  -277.34745  -102.35511
  E(xc)   -3989.04415 -3987.76066 -3989.33602     1.30636     2.53287    -0.99122
  Local    2212.32095  2132.45198  2782.94706   144.40438   524.16750   185.87550
  n-local -2675.45494 -2675.45494 -2675.45494     0.00000     0.00000     0.00000
  augment  1410.63100  1410.63100  1410.63100     0.00000     0.00000     0.00000
  Kinetic 10502.22012 10484.37015 10493.88988     2.89816     6.88025     1.00676
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.16083   -47.89098   -40.29972     5.28444     3.12882     6.49780
  in kB     -20.71464   -34.01975   -28.62724     3.75384     2.22258     4.61576
  external pressure =      -27.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -9.14 kB
  Total+kin.    -1.740     -16.130      -9.538       3.660       2.097       3.265


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.51943453 eV

  energy  without entropy=    -1437.49209208  energy(sigma->0) =    -1437.51032038
 
 d Force =-0.9950448E-01[-0.230E+00, 0.313E-01]  d Energy =-0.9948473E-01-0.198E-04
 d Force = 0.5107254E+01[ 0.306E+01, 0.715E+01]  d Ewald  = 0.5108535E+01-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1419


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0013
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0062

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.519435  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.120747 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5195: real time    0.6215
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36863.58 KBytes
  max/ min on nodes  :       4620.66       4599.98

    ORTHCH:  cpu time    0.2602: real time    0.2605
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.3717: real time   15.7290


--------------------------------------- Iteration   4901(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0658
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6611: real time    3.6615
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0630: real time    0.0631
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7929: real time    3.8213

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1255635E+00  (-0.3969730E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.6094402 magnetization 

  free energy =  -0.143739387989E+04  energy without entropy=  -0.143736563177E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4901(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0734: real time    0.1070
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6234: real time    3.6237
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0615
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7927: real time    3.8269

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8704259E-02  (-0.9373829E-02)
 number of electron     895.9999944 magnetization 
 augmentation part      199.6100063 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8049
  2.1977  2.0699  1.9537  1.7901  1.7118  1.5070  1.1570  1.1570  1.0550  1.0550
  0.9428  0.9428  0.9858  0.7626  0.7626  0.7973  0.7973  0.6221  0.6221  0.4449
  0.4449  0.5180  0.5180  0.4327  0.4327  0.4857  0.4857  0.2911  0.2911  0.4518
  0.3979  0.3979  0.3046  0.3831  0.3831  0.3468  0.3468  0.3398

  free energy =  -0.143740258415E+04  energy without entropy=  -0.143737473015E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4901(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0825
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    3.3830: real time    3.3834
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5320: real time    3.5621

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2889880E-03  (-0.5303613E-03)
 number of electron     895.9999944 magnetization 
 augmentation part      199.6101086 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8028
  2.2005  2.0531  2.0084  1.8704  1.7101  1.5034  1.1339  1.1339  1.0566  1.0566
  0.9651  0.9651  0.9988  0.7682  0.7682  0.7790  0.7790  0.6764  0.6764  0.4315
  0.4315  0.5139  0.5139  0.4765  0.4765  0.2561  0.4257  0.4257  0.4965  0.4965
  0.3034  0.3400  0.3400  0.3364  0.3700  0.3700  0.4066  0.4066  0.3901

  free energy =  -0.143740287314E+04  energy without entropy=  -0.143737490483E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4901(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0728: real time    0.0941
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2597: real time    2.2599
       DOS:  cpu time    0.0018: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3591: real time    2.3821

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1452772E-04  (-0.5951527E-04)
 number of electron     895.9999944 magnetization 
 augmentation part      199.6101086 magnetization 

  free energy =  -0.143740288766E+04  energy without entropy=  -0.143737499216E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5626: real time    0.5629
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17113.33661-17088.59005-17434.26298   -65.84350  -254.26544   -83.25846
  Hartree  2604.64649  2642.87473  2341.51212  -102.34927  -279.14317  -105.52540
  E(xc)   -3989.13437 -3987.83426 -3989.44150     1.25110     2.49873    -0.80817
  Local    2207.01250  2142.02450  2788.47673   169.02825   527.30887   194.47165
  n-local -2675.75372 -2675.75372 -2675.75372     0.00000     0.00000     0.00000
  augment  1410.63040  1410.63040  1410.63040     0.00000     0.00000     0.00000
  Kinetic 10502.74798 10483.84082 10494.80333     2.74609     6.89972     0.97032
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.81880   -48.43906   -39.66710     4.83267     3.29872     5.84995
  in kB     -20.47167   -34.40908   -28.17785     3.43293     2.34327     4.15556
  external pressure =      -27.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -9.04 kB
  Total+kin.    -1.603     -16.583      -8.931       3.381       2.150       3.030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.40288766 eV

  energy  without entropy=    -1437.37499216  energy(sigma->0) =    -1437.39358916
 
 d Force =-0.1163041E+00[-0.247E+00, 0.144E-01]  d Energy =-0.1165469E+00 0.243E-03
 d Force = 0.4248747E+01[ 0.222E+01, 0.628E+01]  d Ewald  = 0.4250040E+01-0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1234


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0015
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.402888  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.004200 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5422: real time    0.7383
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36865.55 KBytes
  max/ min on nodes  :       4622.91       4600.41

    ORTHCH:  cpu time    0.2612: real time    0.2612
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.4427: real time   15.8797


--------------------------------------- Iteration   4902(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0900
    SETDIJ:  cpu time    0.0268: real time    0.0269
     EDDAV:  cpu time    3.7670: real time    3.7673
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8968: real time    3.9482

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1400573E+00  (-0.4316550E-02)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6197503 magnetization 

  free energy =  -0.143726281586E+04  energy without entropy=  -0.143723705085E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4902(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0725
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6399: real time    3.6403
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7799: real time    3.8065

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9439742E-02  (-0.1011608E-01)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6164347 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8048
  1.9942  1.9942  2.0037  2.0037  1.8295  1.2885  1.2611  1.1567  1.1567  0.9861
  0.9861  0.7834  0.7834  0.8366  0.8366  0.6017  0.6017  0.6421  0.4379  0.4379
  0.2694  0.2694  0.4702  0.4702  0.5137  0.4792  0.4792  0.3941  0.3941  0.4116
  0.4116  0.3132  0.3325  0.3325  0.3798  0.4312

  free energy =  -0.143727225560E+04  energy without entropy=  -0.143724633423E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4902(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0671
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4995: real time    3.4998
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6284: real time    3.6603

 eigenvalue-minimisations  :  1640
 total energy-change (2. order) :-0.3056169E-03  (-0.6023896E-03)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6169494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8090
  2.1055  2.0220  2.0220  1.9089  1.9089  1.2735  1.2735  1.1587  1.1587  1.0021
  1.0021  0.8283  0.8283  0.8532  0.8532  0.6729  0.6729  0.6632  0.6632  0.2583
  0.2583  0.4422  0.4422  0.4818  0.4818  0.4935  0.4935  0.3985  0.3985  0.3913
  0.3913  0.3207  0.3207  0.3641  0.3641  0.3314  0.4314

  free energy =  -0.143727256122E+04  energy without entropy=  -0.143724648206E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4902(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0455: real time    0.0645
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.2469: real time    2.2471
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3202: real time    2.3397

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2740177E-04  (-0.6265082E-04)
 number of electron     895.9999782 magnetization 
 augmentation part      199.6169494 magnetization 

  free energy =  -0.143727258862E+04  energy without entropy=  -0.143724649975E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5554: real time    0.5557
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17109.22722-17093.89643-17436.53041   -81.48422  -255.49184   -90.12093
  Hartree  2606.40995  2638.76225  2340.34340  -112.03975  -281.18009  -108.99291
  E(xc)   -3989.23487 -3987.91009 -3989.53366     1.19968     2.45036    -0.60550
  Local    2201.48657  2151.94540  2792.14315   194.10956   530.79978   203.94652
  n-local -2676.04171 -2676.04171 -2676.04171     0.00000     0.00000     0.00000
  augment  1410.65925  1410.65925  1410.65925     0.00000     0.00000     0.00000
  Kinetic 10503.25729 10483.42794 10495.76914     2.54862     6.87746     0.88019
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -28.32221   -48.68486   -38.82231     4.33390     3.45566     5.10738
  in kB     -20.11892   -34.58369   -27.57775     3.07862     2.45476     3.62807
  external pressure =      -27.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.78 kB
  Total+kin.    -1.354     -16.815      -8.181       3.069       2.192       2.750


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.27258862 eV

  energy  without entropy=    -1437.24649975  energy(sigma->0) =    -1437.26389233
 
 d Force =-0.1301828E+00[-0.261E+00, 0.221E-03]  d Energy =-0.1302990E+00 0.116E-03
 d Force = 0.3463246E+01[ 0.145E+01, 0.548E+01]  d Ewald  = 0.3464548E+01-0.130E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1103


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.272589  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.873901 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5218: real time    0.6090
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36869.06 KBytes
  max/ min on nodes  :       4624.73       4599.00

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.5703: real time   15.8691


--------------------------------------- Iteration   4903(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.1219
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7564: real time    3.7567
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0020: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8833: real time    3.9690

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1515878E+00  (-0.4864724E-02)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6267159 magnetization 

  free energy =  -0.143712097340E+04  energy without entropy=  -0.143709885943E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4903(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0509: real time    0.0747
    SETDIJ:  cpu time    0.0257: real time    0.0263
     EDDAV:  cpu time    3.6220: real time    3.6223
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.7678: real time    3.7930

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1021049E-01  (-0.1087063E-01)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6246978 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8131
  2.1460  2.1460  1.9850  1.9850  1.9088  1.4666  1.1339  1.1339  1.2130  1.1018
  1.1018  0.8352  0.8352  0.8515  0.8515  0.6840  0.6840  0.6785  0.6785  0.6016
  0.5592  0.5592  0.4140  0.4140  0.2811  0.2811  0.4521  0.4521  0.4923  0.4923
  0.2928  0.3761  0.3761  0.3340  0.3340  0.3623  0.3623  0.4274  0.4274

  free energy =  -0.143713118389E+04  energy without entropy=  -0.143710945899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4903(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0462: real time    0.0696
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4792: real time    3.4795
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6194: real time    3.6438

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.4061025E-03  (-0.6069163E-03)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6230423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8032
  2.1192  1.9913  1.9581  1.9581  1.8366  1.3743  1.1599  1.1126  0.9624  0.9624
  0.9507  0.9507  0.7062  0.7062  0.6324  0.6324  0.6872  0.5567  0.5567  0.5442
  0.5442  0.3889  0.3889  0.2690  0.2690  0.4903  0.4903  0.3469  0.3469  0.2912
  0.3622  0.3622  0.4187  0.3917  0.3917

  free energy =  -0.143713158999E+04  energy without entropy=  -0.143710976079E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4903(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0573: real time    0.0838
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.3307: real time    2.3309
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4156: real time    2.4427

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3412506E-04  (-0.6437317E-04)
 number of electron     895.9999772 magnetization 
 augmentation part      199.6230423 magnetization 

  free energy =  -0.143713162411E+04  energy without entropy=  -0.143711003531E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0590: real time    0.0590
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5580: real time    0.5586
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17104.93297-17099.40814-17438.06940   -97.40832  -256.73200   -97.65015
  Hartree  2608.16933  2634.46442  2340.05789  -121.85371  -283.15700  -112.62691
  E(xc)   -3989.36859 -3988.01073 -3989.63614     1.14979     2.39153    -0.38104
  Local    2195.73966  2162.24371  2794.10230   219.60399   534.30267   214.22055
  n-local -2676.23354 -2676.23354 -2676.23354     0.00000     0.00000     0.00000
  augment  1410.67294  1410.67294  1410.67294     0.00000     0.00000     0.00000
  Kinetic 10503.63071 10483.05482 10496.67251     2.32093     6.79609     0.70724
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.95393   -48.84799   -38.06490     3.81268     3.60129     4.26969
  in kB     -19.85730   -34.69957   -27.03971     2.70837     2.55821     3.03301
  external pressure =      -27.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.56 kB
  Total+kin.    -1.191     -16.982      -7.501       2.744       2.229       2.423


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.13162411 eV

  energy  without entropy=    -1437.11003531  energy(sigma->0) =    -1437.12442785
 
 d Force =-0.1408352E+00[-0.271E+00,-0.108E-01]  d Energy =-0.1409645E+00 0.129E-03
 d Force = 0.2755164E+01[ 0.749E+00, 0.476E+01]  d Ewald  = 0.2756449E+01-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1434


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0033

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.131624  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.732937 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5362: real time    0.6700
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36871.88 KBytes
  max/ min on nodes  :       4627.41       4600.69

    ORTHCH:  cpu time    0.2573: real time    0.2573
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6334: real time   16.0778


--------------------------------------- Iteration   4904(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0826
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7363: real time    3.7367
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8631: real time    3.9088

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1590922E+00  (-0.4929582E-02)
 number of electron     895.9999822 magnetization 
 augmentation part      199.6315771 magnetization 

  free energy =  -0.143697249782E+04  energy without entropy=  -0.143695809787E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4904(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0600: real time    0.0895
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6465: real time    3.6469
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7995: real time    3.8297

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1027509E-01  (-0.1090431E-01)
 number of electron     895.9999822 magnetization 
 augmentation part      199.6291253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8014
  2.1811  2.0501  2.0501  1.9180  1.7585  1.4179  1.1792  1.1792  1.2167  1.1358
  0.9098  0.9098  0.7071  0.7071  0.6453  0.6453  0.5877  0.5877  0.6908  0.4001
  0.4001  0.5459  0.5459  0.2649  0.2649  0.4916  0.4916  0.2852  0.3411  0.3411
  0.4568  0.3585  0.3585  0.4421  0.3643  0.4114  0.4114

  free energy =  -0.143698277291E+04  energy without entropy=  -0.143696853024E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4904(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0913
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4506: real time    3.4509
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5872: real time    3.6374

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3996992E-03  (-0.6223176E-03)
 number of electron     895.9999821 magnetization 
 augmentation part      199.6290285 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.1648  2.0489  2.0489  1.9501  1.7585  1.4267  1.2253  1.2253  1.1780  1.1780
  0.9045  0.9045  0.7219  0.7219  0.6733  0.6733  0.6170  0.6170  0.6356  0.4741
  0.4741  0.2512  0.2512  0.3871  0.3871  0.5521  0.5521  0.4926  0.4926  0.3383
  0.3383  0.2999  0.3580  0.3580  0.3893  0.3893  0.4200  0.4200

  free energy =  -0.143698317261E+04  energy without entropy=  -0.143696848631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4904(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.1082
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3440: real time    2.3442
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4097: real time    2.4805

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4302695E-04  (-0.7054658E-04)
 number of electron     895.9999821 magnetization 
 augmentation part      199.6290285 magnetization 

  free energy =  -0.143698321563E+04  energy without entropy=  -0.143696868604E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5627: real time    0.5629
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0405: real time    0.0409
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17100.57014-17105.04510-17438.92556  -113.43475  -257.94217  -105.86802
  Hartree  2609.75407  2629.62279  2340.43208  -131.44035  -285.20287  -116.52979
  E(xc)   -3989.52364 -3988.13222 -3989.73509     1.10891     2.32402    -0.14197
  Local    2190.02578  2173.14964  2794.63287   245.00921   537.90298   225.42952
  n-local -2676.36271 -2676.36271 -2676.36271     0.00000     0.00000     0.00000
  augment  1410.65336  1410.65336  1410.65336     0.00000     0.00000     0.00000
  Kinetic 10503.96328 10482.88913 10497.55714     2.03483     6.64687     0.47678
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.69148   -48.85658   -37.37938     3.27784     3.72882     3.36653
  in kB     -19.67087   -34.70567   -26.55275     2.32844     2.64880     2.39144
  external pressure =      -26.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.34 kB
  Total+kin.    -1.098     -17.032      -6.883       2.411       2.257       2.068


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.98321563 eV

  energy  without entropy=    -1436.96868604  energy(sigma->0) =    -1436.97837244
 
 d Force =-0.1482554E+00[-0.278E+00,-0.185E-01]  d Energy =-0.1484085E+00 0.153E-03
 d Force = 0.2129165E+01[ 0.133E+00, 0.413E+01]  d Ewald  = 0.2130406E+01-0.124E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.1426


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.983216  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.584528 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5414: real time    0.6840
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36862.73 KBytes
  max/ min on nodes  :       4629.80       4596.05

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.6275: real time   16.0939


--------------------------------------- Iteration   4905(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0645
    SETDIJ:  cpu time    0.0258: real time    0.0279
     EDDAV:  cpu time    3.7733: real time    3.7736
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9015: real time    3.9304

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1628740E+00  (-0.4958440E-02)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6359212 magnetization 

  free energy =  -0.143682029866E+04  energy without entropy=  -0.143681494557E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4905(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0481: real time    0.0776
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6701: real time    3.6705
       DOS:  cpu time    0.0018: real time    0.0056
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8117: real time    3.8455

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9458656E-02  (-0.1013678E-01)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6361204 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7911
  2.1779  2.1779  1.9362  1.9362  1.8329  1.3300  1.3300  1.0156  1.0156  0.7847
  0.7847  0.7343  0.7343  0.6610  0.6610  0.6967  0.6967  0.5283  0.5283  0.4180
  0.4180  0.2537  0.2903  0.2903  0.5120  0.4854  0.4854  0.3102  0.3102  0.3835
  0.3835  0.4362  0.4362  0.3563  0.3563

  free energy =  -0.143682975731E+04  energy without entropy=  -0.143682475998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4905(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0344: real time    0.0748
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4118: real time    3.4123
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5393: real time    3.5809

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4191991E-03  (-0.5195652E-03)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6359224 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7917
  2.1828  2.1828  1.9429  1.9429  1.8371  1.3300  1.3300  0.9938  0.9938  0.8252
  0.8252  0.8561  0.8561  0.6785  0.6785  0.6762  0.6762  0.4959  0.4959  0.5184
  0.5184  0.2243  0.5374  0.2871  0.2871  0.4306  0.4306  0.4013  0.4013  0.4754
  0.4478  0.3310  0.3310  0.3341  0.3718  0.3718

  free energy =  -0.143683017651E+04  energy without entropy=  -0.143682512656E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4905(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0683
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.2053: real time    2.2055
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2736: real time    2.3008

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2647647E-04  (-0.5115998E-04)
 number of electron     895.9999853 magnetization 
 augmentation part      199.6359224 magnetization 

  free energy =  -0.143683020299E+04  energy without entropy=  -0.143682519168E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0630: real time    0.0633
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17096.26959-17110.71256-17439.14607  -129.37698  -259.08839  -114.78878
  Hartree  2611.48388  2625.07373  2341.53316  -140.84459  -287.00654  -120.81203
  E(xc)   -3989.68368 -3988.26499 -3989.81697     1.07291     2.24764     0.11148
  Local    2184.31069  2183.84653  2793.90356   270.14112   541.22021   237.70900
  n-local -2676.49124 -2676.49124 -2676.49124     0.00000     0.00000     0.00000
  augment  1410.65935  1410.65935  1410.65935     0.00000     0.00000     0.00000
  Kinetic 10504.22997 10482.94095 10498.38459     1.72621     6.42425     0.17249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.39211   -48.57971   -36.60510     2.71866     3.79717     2.39215
  in kB     -19.45821   -34.50899   -26.00273     1.93123     2.69735     1.69928
  external pressure =      -26.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -8.02 kB
  Total+kin.    -0.972     -16.873      -6.212       2.062       2.251       1.677


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.83020299 eV

  energy  without entropy=    -1436.82519168  energy(sigma->0) =    -1436.82853255
 
 d Force =-0.1527235E+00[-0.282E+00,-0.231E-01]  d Energy =-0.1530126E+00 0.289E-03
 d Force = 0.1586296E+01[-0.401E+00, 0.357E+01]  d Ewald  = 0.1587474E+01-0.118E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.830203  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.431516 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5237: real time    0.6458
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4625.58       4595.62

    ORTHCH:  cpu time    0.2665: real time    0.2665
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4753: real time   15.8202


--------------------------------------- Iteration   4906(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0749
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6889: real time    3.6892
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8151: real time    3.8556

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.1638120E+00  (-0.4437717E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6461706 magnetization 

  free energy =  -0.143666636449E+04  energy without entropy=  -0.143667187133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4906(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0533: real time    0.0878
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.6632: real time    3.6648
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8103: real time    3.8462

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.8653378E-02  (-0.9236409E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6439875 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7958
  2.1783  2.1501  1.9027  1.9027  1.8481  1.4100  1.4100  1.1359  1.1359  0.9537
  0.9537  0.8656  0.8656  0.6746  0.6746  0.6011  0.6011  0.5215  0.5215  0.6715
  0.6715  0.2729  0.2729  0.5222  0.5222  0.4099  0.4099  0.3847  0.3847  0.2893
  0.3273  0.3270  0.3270  0.3918  0.3918  0.4884  0.4629  0.4071

  free energy =  -0.143667501787E+04  energy without entropy=  -0.143668067837E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4906(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0732
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    3.4094: real time    3.4097
       DOS:  cpu time    0.0019: real time    0.0041
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5443: real time    3.5789

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.3731158E-03  (-0.4882948E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6445792 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7942
  2.1772  2.1426  1.9178  1.9178  1.8006  1.4320  1.4320  1.1479  1.1479  0.9699
  0.9699  0.9337  0.9337  0.6653  0.6653  0.5868  0.5868  0.6202  0.6202  0.6671
  0.6671  0.4370  0.4370  0.2603  0.2603  0.2946  0.2946  0.3884  0.3884  0.3982
  0.3982  0.4911  0.4911  0.4643  0.4531  0.4531  0.3237  0.3836  0.3551

  free energy =  -0.143667539098E+04  energy without entropy=  -0.143668108195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4906(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0779
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.2637: real time    2.2640
       DOS:  cpu time    0.0020: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3341: real time    2.3716

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3263533E-04  (-0.5041707E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.6445792 magnetization 

  free energy =  -0.143667542362E+04  energy without entropy=  -0.143668121779E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5595: real time    0.5597
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17092.16667-17116.30338-17438.78038  -145.05097  -260.14840  -124.41396
  Hartree  2613.05451  2620.32478  2343.34707  -149.81719  -288.62780  -125.34870
  E(xc)   -3989.84630 -3988.40774 -3989.88073     1.04456     2.16919     0.37578
  Local    2178.99501  2194.67258  2791.89093   294.59524   544.34381   250.92746
  n-local -2676.56416 -2676.56416 -2676.56416     0.00000     0.00000     0.00000
  augment  1410.69959  1410.69959  1410.69959     0.00000     0.00000     0.00000
  Kinetic 10504.42820 10483.22565 10499.13946     1.39394     6.11435    -0.19330
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.03131   -47.98417   -35.77969     2.16558     3.85115     1.34728
  in kB     -19.20191   -34.08595   -25.41640     1.53834     2.73569     0.95705
  external pressure =      -26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.60 kB
  Total+kin.    -0.792     -16.483      -5.519       1.718       2.246       1.246


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.67542362 eV

  energy  without entropy=    -1436.68121779  energy(sigma->0) =    -1436.67735501
 
 d Force =-0.1544989E+00[-0.284E+00,-0.253E-01]  d Energy =-0.1547794E+00 0.280E-03
 d Force = 0.1120772E+01[-0.860E+00, 0.310E+01]  d Ewald  = 0.1121887E+01-0.111E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1235


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.675424  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.276736 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5391: real time    0.6819
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4626.56       4593.23

    ORTHCH:  cpu time    0.2614: real time    0.2614
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.004
     LOOP+:  cpu time   15.4637: real time   15.9305


--------------------------------------- Iteration   4907(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0781
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7239: real time    3.7243
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8503: real time    3.8921

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1635413E+00  (-0.4925400E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.6561468 magnetization 

  free energy =  -0.143651184966E+04  energy without entropy=  -0.143652847305E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4907(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0879
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6819: real time    3.6823
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0581
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8108: real time    3.8629

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9354929E-02  (-0.9985841E-02)
 number of electron     895.9999836 magnetization 
 augmentation part      199.6534040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8068
  2.1735  2.1735  1.8458  1.8458  1.6126  1.6126  1.2474  1.2474  1.0179  1.0179
  0.8799  0.8799  0.7860  0.7860  0.6984  0.6984  0.6638  0.6638  0.5374  0.5374
  0.4385  0.4385  0.2174  0.5278  0.4420  0.4420  0.3221  0.3221  0.2913  0.3985
  0.3985  0.4435  0.3412  0.3412  0.3768  0.3768

  free energy =  -0.143652120458E+04  energy without entropy=  -0.143653765737E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4907(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0673
    SETDIJ:  cpu time    0.0271: real time    0.0273
     EDDAV:  cpu time    3.4245: real time    3.4248
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5571: real time    3.5886

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4257160E-03  (-0.5319341E-03)
 number of electron     895.9999835 magnetization 
 augmentation part      199.6530067 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8089
  2.1805  2.1805  1.8537  1.8537  1.5650  1.5650  1.2859  1.2859  1.0224  1.0224
  1.0193  1.0193  0.7992  0.7992  0.7497  0.7497  0.6919  0.6919  0.2193  0.5241
  0.5241  0.4437  0.4437  0.4071  0.4071  0.4751  0.4751  0.3204  0.3204  0.3133
  0.3351  0.3351  0.3845  0.3845  0.4605  0.4188  0.4012

  free energy =  -0.143652163030E+04  energy without entropy=  -0.143653791334E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4907(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0678: real time    0.1496
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2791: real time    2.2796
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3740: real time    2.4565

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3471908E-04  (-0.5728721E-04)
 number of electron     895.9999835 magnetization 
 augmentation part      199.6530067 magnetization 

  free energy =  -0.143652166502E+04  energy without entropy=  -0.143653802941E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0598: real time    0.0598
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5529: real time    0.5534
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0647: real time    0.0648
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.39781-17121.70458-17437.87666  -160.27699  -261.11611  -134.72805
  Hartree  2614.23985  2615.54798  2346.09947  -158.46443  -290.16011  -130.29375
  E(xc)   -3990.02365 -3988.57521 -3989.93170     1.02126     2.09171     0.64844
  Local    2174.42482  2205.33741  2788.44368   318.30735   547.35005   265.26239
  n-local -2676.59679 -2676.59679 -2676.59679     0.00000     0.00000     0.00000
  augment  1410.73370  1410.73370  1410.73370     0.00000     0.00000     0.00000
  Kinetic 10504.53237 10483.72873 10499.75317     1.07246     5.70929    -0.61495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.71898   -47.16023   -35.00660     1.65965     3.87482     0.27408
  in kB     -18.98005   -33.50066   -24.86723     1.17894     2.75251     0.19470
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -7.15 kB
  Total+kin.    -0.636     -15.923      -4.878       1.407       2.233       0.800


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.52166502 eV

  energy  without entropy=    -1436.53802941  energy(sigma->0) =    -1436.52711982
 
 d Force =-0.1537114E+00[-0.283E+00,-0.246E-01]  d Energy =-0.1537586E+00 0.472E-04
 d Force = 0.7271357E+00[-0.125E+01, 0.270E+01]  d Ewald  = 0.7281736E+00-0.104E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0808: real time    0.1329


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.521665  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.122978 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5322: real time    0.6186
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4627.12       4594.92

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.5303: real time   15.9360


--------------------------------------- Iteration   4908(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7483: real time    3.7487
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0028: real time    0.0029
    --------------------------------------------
      LOOP:  cpu time    3.8759: real time    3.9043

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1613934E+00  (-0.5495710E-02)
 number of electron     895.9999766 magnetization 
 augmentation part      199.6622082 magnetization 

  free energy =  -0.143636023687E+04  energy without entropy=  -0.143638574445E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4908(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0658
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6675: real time    3.6678
       DOS:  cpu time    0.0022: real time    0.0033
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0082: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8078: real time    3.8295

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9564418E-02  (-0.1018736E-01)
 number of electron     895.9999766 magnetization 
 augmentation part      199.6579622 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8169
  2.1780  2.1780  1.8567  1.8567  1.5719  1.5474  1.5474  1.2870  1.1980  1.1980
  1.0489  1.0489  0.8260  0.8260  0.7294  0.7294  0.7446  0.7446  0.5300  0.5300
  0.5563  0.5563  0.5762  0.4445  0.4445  0.2354  0.4034  0.4034  0.2624  0.4782
  0.3366  0.3366  0.4044  0.4044  0.4263  0.3493  0.3493  0.3423  0.3711

  free energy =  -0.143636980129E+04  energy without entropy=  -0.143639533748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4908(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0660
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3513: real time    3.3516
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4809: real time    3.5118

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.4280683E-03  (-0.5431172E-03)
 number of electron     895.9999766 magnetization 
 augmentation part      199.6594623 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8094
  2.2100  2.2100  1.6367  1.6367  1.7271  1.5417  1.2658  1.2658  1.0502  1.0502
  1.0408  0.7614  0.7614  0.7365  0.7365  0.6282  0.6282  0.2504  0.4045  0.4045
  0.3815  0.3815  0.5416  0.5416  0.4881  0.4881  0.3103  0.4619  0.4619  0.3456
  0.3456  0.4076  0.4076  0.3922  0.4266

  free energy =  -0.143637022935E+04  energy without entropy=  -0.143639587444E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4908(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0699
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.3133: real time    2.3136
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3924: real time    2.4111

 eigenvalue-minimisations  :   968
 total energy-change (2. order) :-0.4078975E-04  (-0.6738058E-04)
 number of electron     895.9999766 magnetization 
 augmentation part      199.6594623 magnetization 

  free energy =  -0.143637027014E+04  energy without entropy=  -0.143639587422E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5597: real time    0.5599
    STRESS:  cpu time    0.1977: real time    0.1978
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.09207-17126.79843-17436.48337  -174.88655  -262.00464  -145.69287
  Hartree  2615.21342  2610.68495  2348.92910  -166.67104  -291.36640  -135.52755
  E(xc)   -3990.22499 -3988.77800 -3989.98403     1.00106     2.01715     0.92309
  Local    2170.36548  2215.64355  2784.32194   340.99050   550.01397   280.55742
  n-local -2676.55902 -2676.55902 -2676.55902     0.00000     0.00000     0.00000
  augment  1410.73003  1410.73003  1410.73003     0.00000     0.00000     0.00000
  Kinetic 10504.56213 10484.45441 10500.25669     0.77592     5.22057    -1.07149
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.63649   -46.25397   -34.42013     1.20989     3.88065    -0.81140
  in kB     -18.92145   -32.85689   -24.45062     0.85945     2.75665    -0.57638
  external pressure =      -25.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.77 kB
  Total+kin.    -0.631     -15.298      -4.387       1.133       2.222       0.347


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.37027014 eV

  energy  without entropy=    -1436.39587422  energy(sigma->0) =    -1436.37880483
 
 d Force =-0.1514121E+00[-0.281E+00,-0.220E-01]  d Energy =-0.1513949E+00-0.172E-04
 d Force = 0.3935837E+00[-0.158E+01, 0.237E+01]  d Ewald  = 0.3945396E+00-0.956E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1125


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.370270  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.971583 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5273: real time    0.6133
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36862.45 KBytes
  max/ min on nodes  :       4626.84       4594.08

    ORTHCH:  cpu time    0.2597: real time    0.2598
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4977: real time   15.7695


--------------------------------------- Iteration   4909(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0832
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.8215: real time    3.8218
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9483: real time    3.9944

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.1594520E+00  (-0.5862030E-02)
 number of electron     895.9999736 magnetization 
 augmentation part      199.6650772 magnetization 

  free energy =  -0.143621077734E+04  energy without entropy=  -0.143624288113E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4909(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0454: real time    0.0649
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6570: real time    3.6573
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7960: real time    3.8164

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1030862E-01  (-0.1103315E-01)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6638567 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8113
  2.2078  2.2078  1.9062  1.7577  1.7577  1.5395  1.2472  1.2472  1.0419  1.0419
  1.0232  0.8116  0.8116  0.7568  0.7568  0.6800  0.6800  0.5056  0.5056  0.5734
  0.5734  0.4203  0.4203  0.5769  0.2558  0.5175  0.3085  0.3085  0.3578  0.3578
  0.4095  0.4095  0.4322  0.4322  0.4154  0.3819  0.3819

  free energy =  -0.143622108596E+04  energy without entropy=  -0.143625368613E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4909(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0686
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4267: real time    3.4270
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5693: real time    3.5899

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4518662E-03  (-0.6246963E-03)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6648971 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8076
  2.2121  2.2121  1.9863  1.7436  1.7436  1.5742  1.2501  1.2501  1.0819  0.9958
  0.9958  0.8692  0.8692  0.7831  0.7831  0.6873  0.6873  0.5284  0.5284  0.5670
  0.5670  0.4214  0.4214  0.5437  0.5437  0.2687  0.2687  0.3759  0.3759  0.3265
  0.4366  0.4366  0.3976  0.3976  0.3660  0.3867  0.3867  0.4184

  free energy =  -0.143622153783E+04  energy without entropy=  -0.143625387292E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4909(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0357: real time    0.0697
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.3050: real time    2.3053
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3680: real time    2.4025

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3257414E-04  (-0.6685328E-04)
 number of electron     895.9999737 magnetization 
 augmentation part      199.6648971 magnetization 

  free energy =  -0.143622157040E+04  energy without entropy=  -0.143625403618E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5643: real time    0.5645
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0656: real time    0.0658
    FORHAR:  cpu time    0.0428: real time    0.0430
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.36306-17131.46947-17434.64819  -188.72545  -262.84602  -157.24488
  Hartree  2615.61299  2605.86620  2352.87280  -174.22792  -292.57500  -141.21341
  E(xc)   -3990.43329 -3988.99837 -3990.02880     0.97988     1.94814     1.19875
  Local    2167.50530  2225.45395  2778.61267   362.27465   552.69291   296.90520
  n-local -2676.44903 -2676.44903 -2676.44903     0.00000     0.00000     0.00000
  augment  1410.74129  1410.74129  1410.74129     0.00000     0.00000     0.00000
  Kinetic 10504.51080 10485.36381 10500.68197     0.53301     4.65774    -1.55523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.50647   -45.12310   -33.84877     0.83417     3.87778    -1.90957
  in kB     -18.82909   -32.05356   -24.04475     0.59256     2.75461    -1.35648
  external pressure =      -24.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -6.34 kB
  Total+kin.    -0.579     -14.507      -3.927       0.909       2.223      -0.121


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.22157040 eV

  energy  without entropy=    -1436.25403618  energy(sigma->0) =    -1436.23239233
 
 d Force =-0.1484832E+00[-0.278E+00,-0.188E-01]  d Energy =-0.1486997E+00 0.217E-03
 d Force = 0.1055871E+00[-0.188E+01, 0.209E+01]  d Ewald  = 0.1064778E+00-0.891E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0871: real time    0.1991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0071

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.221570  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.822883 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5379: real time    0.7895
    FEWALD:  cpu time    0.0091: real time    0.0092

 real space projection operators:
  total allocation   :      36862.59 KBytes
  max/ min on nodes  :       4624.73       4594.36

    ORTHCH:  cpu time    0.2600: real time    0.2600
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.6504: real time   16.2393


--------------------------------------- Iteration   4910(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0870
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.8302: real time    3.8305
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9570: real time    4.0074

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) : 0.1558728E+00  (-0.4866095E-02)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6740434 magnetization 

  free energy =  -0.143606566499E+04  energy without entropy=  -0.143610279725E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4910(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0485: real time    0.0941
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.6806: real time    3.6867
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0594: real time    0.0599
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8244: real time    3.8784

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9522197E-02  (-0.1015943E-01)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6713689 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2170  2.2170  1.9896  1.7910  1.5417  1.5417  1.1767  1.0203  1.0203  0.9786
  0.9786  0.8639  0.8639  0.6349  0.6349  0.7392  0.6903  0.5752  0.5752  0.1948
  0.4475  0.4475  0.2769  0.4532  0.4532  0.4194  0.4194  0.4408  0.4408  0.3324
  0.3324  0.4009  0.4009  0.4301  0.3942

  free energy =  -0.143607518718E+04  energy without entropy=  -0.143611197510E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4910(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0506: real time    0.0745
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4225: real time    3.4228
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5674: real time    3.5912

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4394264E-03  (-0.5772421E-03)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6719885 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8095
  2.2102  2.2102  1.8409  1.8409  1.8346  1.3538  1.3538  1.0137  1.0137  1.0094
  1.0094  0.8477  0.8477  0.6704  0.6704  0.7522  0.6861  0.5976  0.5976  0.1949
  0.4525  0.4525  0.4676  0.4676  0.2773  0.4052  0.4052  0.4326  0.4326  0.3221
  0.3444  0.3917  0.3917  0.4585  0.4585  0.4271

  free energy =  -0.143607562661E+04  energy without entropy=  -0.143611251067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4910(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0474: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.3309: real time    2.3311
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4059: real time    2.4269

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3116229E-04  (-0.6857617E-04)
 number of electron     895.9999875 magnetization 
 augmentation part      199.6719885 magnetization 

  free energy =  -0.143607565777E+04  energy without entropy=  -0.143611233587E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5560: real time    0.5564
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0416: real time    0.0417
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.30972-17135.60711-17432.41133  -201.65864  -263.69286  -169.29320
  Hartree  2615.59170  2601.34719  2357.25480  -181.29240  -293.37024  -147.10528
  E(xc)   -3990.64793 -3989.24171 -3990.05846     0.95775     1.88280     1.47145
  Local    2165.73382  2234.37174  2772.09191   382.20166   554.93991   313.97708
  n-local -2676.30228 -2676.30228 -2676.30228     0.00000     0.00000     0.00000
  augment  1410.76031  1410.76031  1410.76031     0.00000     0.00000     0.00000
  Kinetic 10504.39421 10486.48574 10501.04262     0.34515     4.04506    -2.04875
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.41137   -43.81760   -33.25391     0.55353     3.80468    -2.99869
  in kB     -18.76153   -31.12619   -23.62219     0.39320     2.70268    -2.13015
  external pressure =      -24.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.86 kB
  Total+kin.    -0.538     -13.584      -3.471       0.746       2.191      -0.593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.07565777 eV

  energy  without entropy=    -1436.11233587  energy(sigma->0) =    -1436.08788380
 
 d Force =-0.1456451E+00[-0.276E+00,-0.153E-01]  d Energy =-0.1459126E+00 0.268E-03
 d Force =-0.1534110E+00[-0.215E+01, 0.184E+01]  d Ewald  =-0.1525850E+00-0.826E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1259


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.075658  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.676970 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5337: real time    0.6938
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36847.97 KBytes
  max/ min on nodes  :       4625.02       4590.98

    ORTHCH:  cpu time    0.2665: real time    0.2665
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.7106: real time   16.1259


--------------------------------------- Iteration   4911(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.2638
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7598: real time    3.7601
       DOS:  cpu time    0.0019: real time    0.0079
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8940: real time    4.1210

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1538968E+00  (-0.4601523E-02)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6801445 magnetization 

  free energy =  -0.143592172977E+04  energy without entropy=  -0.143596009759E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4911(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.1397
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6425: real time    3.6428
       DOS:  cpu time    0.0019: real time    0.0032
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7749: real time    3.8779

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9991343E-02  (-0.1060194E-01)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6776038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8093
  2.2235  2.2235  2.1008  1.7760  1.5631  1.4892  1.4892  1.0296  1.0296  1.0200
  1.0200  0.9496  0.8529  0.8529  0.6872  0.6872  0.7031  0.5964  0.5964  0.4494
  0.4494  0.2074  0.5926  0.5126  0.5126  0.4185  0.4185  0.4438  0.4438  0.4133
  0.4133  0.2861  0.3021  0.3433  0.4067  0.4067  0.4220  0.4220

  free energy =  -0.143593172111E+04  energy without entropy=  -0.143596992406E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4911(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.1371
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3948: real time    3.3952
       DOS:  cpu time    0.0020: real time    0.0034
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5691: real time    3.6285

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4291204E-03  (-0.5958392E-03)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6782874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8030
  2.2338  2.2338  2.0911  1.7900  1.5169  1.5169  1.2324  1.2324  1.2502  1.0055
  1.0055  0.8431  0.8431  0.7010  0.7010  0.8065  0.8065  0.2124  0.5674  0.5674
  0.4658  0.4658  0.4289  0.4289  0.5766  0.5766  0.5533  0.2747  0.3189  0.3189
  0.4469  0.4469  0.4221  0.4221  0.4390  0.4390  0.3590  0.3590  0.4173

  free energy =  -0.143593215023E+04  energy without entropy=  -0.143597063853E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4911(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0530: real time    0.1547
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    2.3562: real time    2.3565
       DOS:  cpu time    0.0021: real time    0.0040
    --------------------------------------------
      LOOP:  cpu time    2.4368: real time    2.5407

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.2356041E-04  (-0.7297940E-04)
 number of electron     896.0000131 magnetization 
 augmentation part      199.6782874 magnetization 

  free energy =  -0.143593217379E+04  energy without entropy=  -0.143597074238E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.2037: real time    0.2037
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0426: real time    0.0427
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17079.00787-17139.10822-17429.80816  -213.57557  -264.61575  -181.71708
  Hartree  2615.21200  2597.43845  2361.92216  -187.72138  -293.92907  -153.43367
  E(xc)   -3990.87000 -3989.50438 -3990.07650     0.92978     1.82395     1.73622
  Local    2165.10188  2242.02306  2764.95043   400.52622   557.02700   331.88771
  n-local -2676.13967 -2676.13967 -2676.13967     0.00000     0.00000     0.00000
  augment  1410.79942  1410.79942  1410.79942     0.00000     0.00000     0.00000
  Kinetic 10504.20132 10487.74952 10501.33833     0.23446     3.40601    -2.52912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.33440   -42.37330   -32.64547     0.39351     3.71214    -4.05595
  in kB     -18.70686   -30.10022   -23.18998     0.27954     2.63695    -2.88118
  external pressure =      -24.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -5.36 kB
  Total+kin.    -0.494     -12.555      -3.029       0.661       2.163      -1.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.93217379 eV

  energy  without entropy=    -1435.97074238  energy(sigma->0) =    -1435.94502999
 
 d Force =-0.1436176E+00[-0.275E+00,-0.127E-01]  d Energy =-0.1434840E+00-0.134E-03
 d Force =-0.4053923E+00[-0.241E+01, 0.160E+01]  d Ewald  =-0.4045958E+00-0.796E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0887: real time    0.3508


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.932174  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.533486 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5476: real time    1.1196
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4623.47       4592.39

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.6580: real time   17.4102


--------------------------------------- Iteration   4912(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0632
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7895: real time    3.7899
       DOS:  cpu time    0.0018: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9167: real time    3.9428

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1539278E+00  (-0.5643751E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6871444 magnetization 

  free energy =  -0.143577822243E+04  energy without entropy=  -0.143581638425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4912(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0523: real time    0.0844
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6338: real time    3.6341
       DOS:  cpu time    0.0021: real time    0.0033
    CHARGE:  cpu time    0.0589: real time    0.0602
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7796: real time    3.8150

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1069177E-01  (-0.1134419E-01)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6826801 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7811
  2.1996  2.1996  1.9347  1.6170  1.3884  1.3884  1.1224  1.1224  1.0628  0.9762
  0.9762  0.9285  0.7744  0.7744  0.6091  0.6091  0.5742  0.5742  0.4113  0.4113
  0.2078  0.2283  0.5693  0.5693  0.4977  0.4977  0.3039  0.3760  0.3760  0.3563
  0.3563  0.4607  0.4607  0.4200  0.3832  0.4017

  free energy =  -0.143578891421E+04  energy without entropy=  -0.143582730524E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4912(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0546: real time    0.0931
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.4639: real time    3.4643
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0580: real time    0.0603
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6120: real time    3.6538

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.5050421E-03  (-0.6214649E-03)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6839955 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7803
  2.1868  2.1868  1.9671  1.5865  1.4131  1.4131  1.1558  1.1558  1.0617  0.9775
  0.9775  0.8947  0.8460  0.8460  0.5928  0.5928  0.6565  0.6565  0.4103  0.4103
  0.2071  0.2288  0.4465  0.4465  0.5594  0.5594  0.4824  0.4824  0.3906  0.3906
  0.3115  0.3502  0.3502  0.4953  0.3973  0.3973  0.3891

  free energy =  -0.143578941925E+04  energy without entropy=  -0.143582736906E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4912(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0731
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.3393: real time    2.3395
       DOS:  cpu time    0.0021: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time    2.4049: real time    2.4471

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.4537626E-04  (-0.7031691E-04)
 number of electron     896.0000288 magnetization 
 augmentation part      199.6839955 magnetization 

  free energy =  -0.143578946463E+04  energy without entropy=  -0.143582766106E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0376: real time    0.0377
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0419
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.51479-17141.87899-17426.86101  -224.39149  -265.69953  -194.36990
  Hartree  2614.20426  2593.21995  2367.28359  -193.58084  -294.19444  -159.91346
  E(xc)   -3991.11159 -3989.79343 -3990.09914     0.89370     1.77121     1.98851
  Local    2165.81127  2249.17943  2756.65433   417.21439   558.95916   350.24219
  n-local -2675.85321 -2675.85321 -2675.85321     0.00000     0.00000     0.00000
  augment  1410.82269  1410.82269  1410.82269     0.00000     0.00000     0.00000
  Kinetic 10503.95642 10489.13013 10501.59658     0.19401     2.76602    -2.98269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.31642   -40.80490   -32.08765     0.32978     3.60243    -5.03534
  in kB     -18.69409   -28.98609   -22.79373     0.23426     2.55901    -3.57689
  external pressure =      -23.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.85 kB
  Total+kin.    -0.477     -11.430      -2.647       0.635       2.139      -1.489


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.78946463 eV

  energy  without entropy=    -1435.82766106  energy(sigma->0) =    -1435.80219677
 
 d Force =-0.1424641E+00[-0.274E+00,-0.111E-01]  d Energy =-0.1427092E+00 0.245E-03
 d Force =-0.6702131E+00[-0.270E+01, 0.136E+01]  d Ewald  =-0.6694834E+00-0.730E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0816: real time    0.1152


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.789465  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.390777 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5255: real time    0.6072
    FEWALD:  cpu time    0.0090: real time    0.0091

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4620.94       4594.64

    ORTHCH:  cpu time    0.2596: real time    0.2596
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.6699: real time   16.2344


--------------------------------------- Iteration   4913(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0685
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7663: real time    3.7674
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8954: real time    3.9282

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1557685E+00  (-0.7457626E-02)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6885348 magnetization 

  free energy =  -0.143563365073E+04  energy without entropy=  -0.143567014965E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4913(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0791
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6501: real time    3.6503
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7975: real time    3.8231

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1182937E-01  (-0.1249243E-01)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6874543 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.2563  2.2563  1.9441  1.5235  1.4095  1.3193  1.3193  1.2505  1.2505  1.0085
  1.0085  0.9112  0.9112  0.8621  0.8621  0.5793  0.5793  0.4120  0.4120  0.4975
  0.4975  0.1978  0.5827  0.5827  0.4968  0.4968  0.5505  0.5505  0.2535  0.3743
  0.3743  0.3113  0.3642  0.3642  0.4662  0.3705  0.3705  0.4004  0.4004

  free energy =  -0.143564548010E+04  energy without entropy=  -0.143568198250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4913(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0987
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3657: real time    3.3660
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.4957: real time    3.5586

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5491983E-03  (-0.6549320E-03)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6873833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7720
  2.1949  1.9089  1.9089  1.5692  1.4182  1.2931  1.2931  1.1794  0.9963  0.9963
  0.8837  0.8837  0.7729  0.4057  0.4057  0.6328  0.6328  0.1863  0.6131  0.6131
  0.5011  0.5011  0.2526  0.4609  0.4609  0.3499  0.3499  0.3258  0.4089  0.4089
  0.3631  0.4826  0.4826  0.4226  0.4610

  free energy =  -0.143564602930E+04  energy without entropy=  -0.143568246462E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4913(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0670
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.3035: real time    2.3037
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3776: real time    2.3987

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.5603676E-04  (-0.7554517E-04)
 number of electron     896.0000257 magnetization 
 augmentation part      199.6873833 magnetization 

  free energy =  -0.143564608534E+04  energy without entropy=  -0.143568246751E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0580
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.2001: real time    0.2001
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17078.86601-17143.83944-17423.57899  -234.05058  -267.03987  -207.08026
  Hartree  2612.52419  2589.50747  2373.12027  -198.68306  -294.38443  -166.47314
  E(xc)   -3991.36466 -3990.10306 -3990.11964     0.84848     1.72436     2.22816
  Local    2168.01663  2255.00453  2747.51458   432.04143   561.02476   368.78543
  n-local -2675.52531 -2675.52531 -2675.52531     0.00000     0.00000     0.00000
  augment  1410.85203  1410.85203  1410.85203     0.00000     0.00000     0.00000
  Kinetic 10503.68040 10490.61531 10501.82843     0.20578     2.12994    -3.41948
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.31421   -39.11995   -31.54009     0.36205     3.45476    -5.95928
  in kB     -18.69251   -27.78917   -22.40476     0.25718     2.45412    -4.23322
  external pressure =      -22.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -4.32 kB
  Total+kin.    -0.454     -10.214      -2.298       0.664       2.101      -1.906


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.64608534 eV

  energy  without entropy=    -1435.68246751  energy(sigma->0) =    -1435.65821273
 
 d Force =-0.1429014E+00[-0.275E+00,-0.107E-01]  d Energy =-0.1433793E+00 0.478E-03
 d Force =-0.9704899E+00[-0.302E+01, 0.108E+01]  d Ewald  =-0.9698418E+00-0.648E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1099


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.646085  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.247398 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5229: real time    0.6066
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4619.95       4593.52

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.5320: real time   15.8908


--------------------------------------- Iteration   4914(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0392: real time    0.0722
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7429: real time    3.7433
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0621
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8741: real time    3.9083

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.1574423E+00  (-0.7435605E-02)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6941607 magnetization 

  free energy =  -0.143548858696E+04  energy without entropy=  -0.143552292705E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4914(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0831
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6217: real time    3.6221
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7532: real time    3.8000

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1125612E-01  (-0.1187972E-01)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6929336 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1517  1.9646  1.9646  1.6390  1.3942  1.3942  1.2944  1.2944  0.9977  0.9977
  0.9414  0.9414  0.7673  0.7673  0.7740  0.4756  0.4756  0.5986  0.5986  0.5028
  0.5028  0.1882  0.4545  0.4545  0.5133  0.5133  0.2712  0.3619  0.3619  0.3079
  0.3519  0.3635  0.3635  0.4616  0.4616  0.4204  0.4204

  free energy =  -0.143549984308E+04  energy without entropy=  -0.143553408576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4914(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0786: real time    0.1074
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.3725: real time    3.3728
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5479: real time    3.5776

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.5035415E-03  (-0.6066688E-03)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6927335 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7730
  2.0623  2.0623  1.9748  1.5368  1.3727  1.3727  1.3045  1.3045  1.0753  1.0753
  1.0069  1.0069  0.7592  0.7592  0.7677  0.5843  0.5843  0.4207  0.4207  0.5974
  0.5974  0.4801  0.4801  0.2052  0.4464  0.4464  0.2580  0.2814  0.3392  0.3392
  0.4728  0.4728  0.3837  0.3837  0.4380  0.4380  0.4320  0.4320

  free energy =  -0.143550034662E+04  energy without entropy=  -0.143553485916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4914(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0639
    SETDIJ:  cpu time    0.0252: real time    0.0252
     EDDAV:  cpu time    2.3437: real time    2.3442
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4176: real time    2.4359

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5125745E-04  (-0.6424739E-04)
 number of electron     896.0000161 magnetization 
 augmentation part      199.6927335 magnetization 

  free energy =  -0.143550039788E+04  energy without entropy=  -0.143553485944E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5582: real time    0.5584
    STRESS:  cpu time    0.2012: real time    0.2012
    FORCOR:  cpu time    0.0644: real time    0.0644
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17080.07776-17144.92547-17419.95565  -242.52568  -268.73891  -219.65534
  Hartree  2610.38916  2586.17166  2379.45950  -203.20139  -294.35876  -173.11829
  E(xc)   -3991.62848 -3990.42843 -3990.13141     0.79305     1.67623     2.45592
  Local    2171.56969  2259.61066  2737.58712   445.18522   563.13702   387.38485
  n-local -2675.12035 -2675.12035 -2675.12035     0.00000     0.00000     0.00000
  augment  1410.89072  1410.89072  1410.89072     0.00000     0.00000     0.00000
  Kinetic 10503.41671 10492.18126 10502.01329     0.24974     1.54107    -3.82910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.19179   -37.25141   -30.88825     0.50094     3.25665    -6.76196
  in kB     -18.60555   -26.46184   -21.94172     0.35584     2.31339    -4.80341
  external pressure =      -22.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.70 kB
  Total+kin.    -0.330      -8.859      -1.901       0.756       2.039      -2.266


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.50039788 eV

  energy  without entropy=    -1435.53485944  energy(sigma->0) =    -1435.51188507
 
 d Force =-0.1452781E+00[-0.278E+00,-0.125E-01]  d Energy =-0.1456875E+00 0.409E-03
 d Force =-0.1326045E+01[-0.341E+01, 0.753E+00]  d Ewald  =-0.1325475E+01-0.571E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0860: real time    0.1160


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.500398  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.101710 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5359: real time    0.6204
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36843.89 KBytes
  max/ min on nodes  :       4623.89       4588.45

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5599: real time   15.8626


--------------------------------------- Iteration   4915(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0411: real time    0.0683
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7338: real time    3.7341
       DOS:  cpu time    0.0021: real time    0.0050
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8644: real time    3.8954

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1609679E+00  (-0.6294857E-02)
 number of electron     896.0000041 magnetization 
 augmentation part      199.7010299 magnetization 

  free energy =  -0.143533937872E+04  energy without entropy=  -0.143537262587E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4915(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0761
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6556: real time    3.6566
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7863: real time    3.8269

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1025105E-01  (-0.1087510E-01)
 number of electron     896.0000041 magnetization 
 augmentation part      199.6957670 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7853
  2.3149  2.0111  2.0111  1.4543  1.3713  1.3713  1.0767  1.0767  1.1102  1.1102
  0.9577  0.8227  0.8227  0.7108  0.1653  0.4530  0.4530  0.6271  0.6271  0.5337
  0.5337  0.4631  0.4631  0.4814  0.4814  0.5270  0.3119  0.3585  0.3585  0.3431
  0.3936  0.3936  0.4404  0.4404  0.4136

  free energy =  -0.143534962976E+04  energy without entropy=  -0.143538305205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4915(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0730
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4134: real time    3.4138
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5433: real time    3.5805

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4545438E-03  (-0.5856730E-03)
 number of electron     896.0000041 magnetization 
 augmentation part      199.6974661 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.3130  2.0154  2.0154  1.4477  1.3947  1.3947  1.1724  1.1724  1.1075  1.1075
  0.9598  0.8617  0.8617  0.5991  0.5991  0.1634  0.4580  0.4580  0.6007  0.6007
  0.5011  0.5011  0.5893  0.4627  0.4627  0.5576  0.4506  0.4506  0.3111  0.3589
  0.3589  0.4687  0.3439  0.3878  0.3878  0.4130

  free energy =  -0.143535008431E+04  energy without entropy=  -0.143538328266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4915(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0729
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.3169: real time    2.3171
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3819: real time    2.4185

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4021097E-04  (-0.6883819E-04)
 number of electron     896.0000041 magnetization 
 augmentation part      199.6974661 magnetization 

  free energy =  -0.143535012452E+04  energy without entropy=  -0.143538343037E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5755: real time    0.5759
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17082.15475-17145.08797-17415.96451  -249.81884  -270.89912  -231.88765
  Hartree  2607.54886  2583.38201  2386.49431  -206.92555  -294.40214  -179.72711
  E(xc)   -3991.90821 -3990.76979 -3990.14290     0.72350     1.62785     2.66859
  Local    2176.69888  2262.79507  2726.57843   456.42182   565.68232   405.69847
  n-local -2674.72043 -2674.72043 -2674.72043     0.00000     0.00000     0.00000
  augment  1410.94141  1410.94141  1410.94141     0.00000     0.00000     0.00000
  Kinetic 10503.20456 10493.80881 10502.16943     0.32675     1.01346    -4.21188
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -26.02116   -35.28238   -30.27573     0.72767     3.02238    -7.45957
  in kB     -18.48434   -25.06313   -21.50662     0.51690     2.14697    -5.29897
  external pressure =      -21.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -3.05 kB
  Total+kin.    -0.156      -7.424      -1.558       0.896       1.957      -2.582


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.35012452 eV

  energy  without entropy=    -1435.38343037  energy(sigma->0) =    -1435.36122647
 
 d Force =-0.1498098E+00[-0.283E+00,-0.162E-01]  d Energy =-0.1502734E+00 0.464E-03
 d Force =-0.1752050E+01[-0.386E+01, 0.358E+00]  d Ewald  =-0.1751611E+01-0.439E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0864: real time    0.1328


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.350125  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.951437 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5425: real time    0.6813
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36837.28 KBytes
  max/ min on nodes  :       4621.50       4587.61

    ORTHCH:  cpu time    0.2601: real time    0.2601
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5608: real time   15.9502


--------------------------------------- Iteration   4916(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0401: real time    0.0731
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7600: real time    3.7603
       DOS:  cpu time    0.0019: real time    0.0050
    CHARGE:  cpu time    0.0589: real time    0.0638
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8890: real time    3.9315

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1676130E+00  (-0.6203135E-02)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7048487 magnetization 

  free energy =  -0.143518247135E+04  energy without entropy=  -0.143521596164E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4916(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0500: real time    0.0804
    SETDIJ:  cpu time    0.0255: real time    0.0273
     EDDAV:  cpu time    3.6385: real time    3.6388
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7821: real time    3.8145

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1012005E-01  (-0.1074368E-01)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7011582 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.1944  2.0791  2.0791  1.4568  1.4568  1.2233  1.2233  1.2595  1.1438  1.1438
  0.7421  0.7421  0.9049  0.9049  0.9547  0.6856  0.6856  0.4567  0.4567  0.5120
  0.5120  0.1972  0.4566  0.4566  0.5297  0.5297  0.2903  0.4553  0.4553  0.3460
  0.3460  0.3362  0.5028  0.4176  0.4176  0.4123  0.4123  0.4162

  free energy =  -0.143519259140E+04  energy without entropy=  -0.143522595819E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4916(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0783
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3895: real time    3.3898
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.5202: real time    3.5632

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4866241E-03  (-0.5731252E-03)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7020278 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7864
  2.2222  2.0535  2.0535  1.4048  1.4048  1.2704  1.2704  1.2455  1.2455  1.1530
  1.1530  0.7533  0.7533  0.9171  0.9171  0.7240  0.7240  0.1891  0.5130  0.5130
  0.4506  0.4506  0.5599  0.5599  0.4532  0.4532  0.2902  0.3369  0.3369  0.4168
  0.4168  0.4834  0.4834  0.5089  0.3919  0.3919  0.3651  0.4190  0.4190

  free energy =  -0.143519307803E+04  energy without entropy=  -0.143522658286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4916(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0706
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.2649: real time    2.2651
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3265: real time    2.3627

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3625224E-04  (-0.6164672E-04)
 number of electron     895.9999871 magnetization 
 augmentation part      199.7020278 magnetization 

  free energy =  -0.143519311428E+04  energy without entropy=  -0.143522646710E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5662: real time    0.5664
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17085.09190-17144.29447-17411.56034  -255.95891  -273.61837  -243.56025
  Hartree  2604.07485  2581.09331  2393.89856  -209.96717  -294.34019  -186.17185
  E(xc)   -3992.20864 -3991.12753 -3990.16358     0.64136     1.57279     2.86316
  Local    2183.33140  2264.57500  2714.76822   465.88710   568.54085   423.37899
  n-local -2674.30953 -2674.30953 -2674.30953     0.00000     0.00000     0.00000
  augment  1410.99612  1410.99612  1410.99612     0.00000     0.00000     0.00000
  Kinetic 10503.05746 10495.44052 10502.32253     0.39719     0.56554    -4.55800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.78173   -33.25808   -29.67950     0.99957     2.72062    -8.04795
  in kB     -18.31426   -23.62515   -21.08308     0.71005     1.93261    -5.71693
  external pressure =      -21.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -2.37 kB
  Total+kin.     0.083      -5.943      -1.250       1.052       1.829      -2.854


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.19311428 eV

  energy  without entropy=    -1435.22646710  energy(sigma->0) =    -1435.20423189
 
 d Force =-0.1568914E+00[-0.291E+00,-0.223E-01]  d Energy =-0.1570102E+00 0.119E-03
 d Force =-0.2260320E+01[-0.440E+01,-0.118E+00]  d Ewald  =-0.2260074E+01-0.246E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1192


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0020
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.193114  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.794427 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5294: real time    0.6258
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36832.78 KBytes
  max/ min on nodes  :       4621.22       4584.94

    ORTHCH:  cpu time    0.2519: real time    0.2519
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4708: real time   15.8295


--------------------------------------- Iteration   4917(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1062
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7019: real time    3.7024
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8324: real time    3.9005

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1783816E+00  (-0.6696627E-02)
 number of electron     895.9999633 magnetization 
 augmentation part      199.7100138 magnetization 

  free energy =  -0.143501469644E+04  energy without entropy=  -0.143504971074E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4917(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0479: real time    0.0731
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6326: real time    3.6331
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0072: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.7758: real time    3.8031

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1114097E-01  (-0.1181998E-01)
 number of electron     895.9999633 magnetization 
 augmentation part      199.7073596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.2204  2.2204  1.9658  1.5757  1.5757  1.2943  1.2943  1.0391  1.0040  1.0040
  0.8947  0.8947  0.6324  0.6324  0.5739  0.5739  0.7396  0.1977  0.4705  0.4705
  0.5846  0.5846  0.4633  0.4633  0.5552  0.3103  0.3103  0.4001  0.4001  0.4718
  0.4718  0.4349  0.4349  0.4325  0.3897  0.3565

  free energy =  -0.143502583741E+04  energy without entropy=  -0.143506099987E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4917(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.1129
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3908: real time    3.3912
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0617: real time    0.0624
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5242: real time    3.6022

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.5366628E-03  (-0.6576157E-03)
 number of electron     895.9999633 magnetization 
 augmentation part      199.7074802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.2414  2.2414  1.9679  1.5523  1.5523  1.3034  1.3034  1.0094  1.0094  1.0035
  0.8859  0.8859  0.5942  0.5942  0.7645  0.7645  0.6152  0.6152  0.7018  0.1973
  0.4451  0.4451  0.5712  0.3925  0.3925  0.5033  0.5033  0.3137  0.3137  0.4067
  0.4067  0.4706  0.4597  0.4597  0.3656  0.3905  0.4294

  free energy =  -0.143502637407E+04  energy without entropy=  -0.143506158379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4917(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0914
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.3457: real time    2.3459
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4116: real time    2.4656

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4458685E-04  (-0.7490937E-04)
 number of electron     895.9999633 magnetization 
 augmentation part      199.7074802 magnetization 

  free energy =  -0.143502641866E+04  energy without entropy=  -0.143506172362E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5664: real time    0.5666
    STRESS:  cpu time    0.2038: real time    0.2038
    FORCOR:  cpu time    0.0659: real time    0.0660
    FORHAR:  cpu time    0.0414: real time    0.0419
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17088.87953-17142.53372-17406.67922  -260.99765  -276.98424  -254.45452
  Hartree  2599.85263  2579.36144  2401.92785  -212.44193  -294.39442  -192.30480
  E(xc)   -3992.53223 -3991.50049 -3990.19305     0.54600     1.50443     3.03620
  Local    2191.57703  2264.89800  2701.88427   473.73592   572.01501   440.05548
  n-local -2673.96845 -2673.96845 -2673.96845     0.00000     0.00000     0.00000
  augment  1411.04387  1411.04387  1411.04387     0.00000     0.00000     0.00000
  Kinetic 10503.03599 10497.10036 10502.48598     0.43937     0.20060    -4.86124
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.50218   -31.23046   -29.13023     1.28171     2.34138    -8.52887
  in kB     -18.11568   -22.18481   -20.69290     0.91047     1.66322    -6.05856
  external pressure =      -20.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     -1.70 kB
  Total+kin.     0.363      -4.453      -0.998       1.200       1.643      -3.085


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.02641866 eV

  energy  without entropy=    -1435.06172362  energy(sigma->0) =    -1435.03818698
 
 d Force =-0.1665140E+00[-0.302E+00,-0.310E-01]  d Energy =-0.1666956E+00 0.182E-03
 d Force =-0.2854213E+01[-0.503E+01,-0.680E+00]  d Ewald  =-0.2854185E+01-0.281E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1136


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0021
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.026419  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.627731 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5480: real time    0.6453
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36833.77 KBytes
  max/ min on nodes  :       4622.34       4583.81

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.5340: real time   15.9469


--------------------------------------- Iteration   4918(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.1774
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.8024: real time    3.8028
       DOS:  cpu time    0.0022: real time    0.0032
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9319: real time    4.0713

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) : 0.1913778E+00  (-0.6924668E-02)
 number of electron     895.9999445 magnetization 
 augmentation part      199.7173956 magnetization 

  free energy =  -0.143483499629E+04  energy without entropy=  -0.143487341899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4918(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0759
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6659: real time    3.6663
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.8072: real time    3.8371

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1187236E-01  (-0.1248404E-01)
 number of electron     895.9999445 magnetization 
 augmentation part      199.7118324 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.2134  2.2134  2.0427  1.6178  1.4119  1.4119  1.2235  1.2235  1.0098  1.0098
  1.0486  0.9921  0.9921  0.8633  0.5876  0.5876  0.7517  0.2012  0.5638  0.5638
  0.5202  0.5202  0.6618  0.5971  0.3007  0.3007  0.4078  0.4078  0.4906  0.4906
  0.4225  0.4225  0.4863  0.3449  0.3782  0.3782  0.4206  0.4206  0.4226

  free energy =  -0.143484686864E+04  energy without entropy=  -0.143488549540E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4918(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0687
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3804: real time    3.3807
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5216: real time    3.5444

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.5270605E-03  (-0.6651129E-03)
 number of electron     895.9999445 magnetization 
 augmentation part      199.7128208 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7973
  2.2765  2.0205  2.0205  1.6337  1.6337  1.3604  1.3604  1.2334  1.2334  0.8627
  0.8627  0.5230  0.5230  0.7435  0.7189  0.7189  0.5545  0.5545  0.2168  0.5361
  0.5361  0.4446  0.4446  0.3373  0.3373  0.4842  0.4842  0.4574  0.4574  0.4277
  0.4277  0.3276  0.3764  0.3764  0.3978

  free energy =  -0.143484739570E+04  energy without entropy=  -0.143488576360E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4918(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0786
    SETDIJ:  cpu time    0.0252: real time    0.0258
     EDDAV:  cpu time    2.3604: real time    2.3628
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.4228: real time    2.4693

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.5240928E-04  (-0.7415067E-04)
 number of electron     895.9999445 magnetization 
 augmentation part      199.7128208 magnetization 

  free energy =  -0.143484744811E+04  energy without entropy=  -0.143488593299E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5606: real time    0.5609
    STRESS:  cpu time    0.2043: real time    0.2043
    FORCOR:  cpu time    0.0667: real time    0.0668
    FORHAR:  cpu time    0.0427: real time    0.0428
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17093.50971-17139.81071-17401.24116  -265.00549  -281.06902  -264.35591
  Hartree  2595.01398  2578.36825  2410.64617  -214.39293  -294.75530  -198.17804
  E(xc)   -3992.88691 -3991.89785 -3990.25126     0.43710     1.42545     3.18658
  Local    2201.33126  2263.59885  2687.75446   480.07576   576.42533   455.60549
  n-local -2673.67055 -2673.67055 -2673.67055     0.00000     0.00000     0.00000
  augment  1411.04742  1411.04742  1411.04742     0.00000     0.00000     0.00000
  Kinetic 10503.13276 10498.75168 10502.71188     0.44218    -0.10918    -5.11768
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.17323   -29.24440   -28.63453     1.55662     1.91729    -8.85956
  in kB     -17.88201   -20.77400   -20.34077     1.10576     1.36196    -6.29346
  external pressure =      -19.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -1.03 kB
  Total+kin.     0.691      -2.985      -0.805       1.328       1.417      -3.243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.84744811 eV

  energy  without entropy=    -1434.88593299  energy(sigma->0) =    -1434.86027641
 
 d Force =-0.1785821E+00[-0.315E+00,-0.421E-01]  d Energy =-0.1789705E+00 0.388E-03
 d Force =-0.3530838E+01[-0.573E+01,-0.133E+01]  d Ewald  =-0.3531070E+01 0.232E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0857: real time    0.1260


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0023
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0031

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.847448  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.448761 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5382: real time    0.6594
    FEWALD:  cpu time    0.0089: real time    0.0092

 real space projection operators:
  total allocation   :      36832.22 KBytes
  max/ min on nodes  :       4623.33       4582.83

    ORTHCH:  cpu time    0.2567: real time    0.2567
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.6697: real time   16.1556


--------------------------------------- Iteration   4919(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0900
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.8294: real time    3.8297
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0597: real time    0.0599
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9608: real time    4.0104

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.2049631E+00  (-0.5989114E-02)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7196949 magnetization 

  free energy =  -0.143464243260E+04  energy without entropy=  -0.143468516939E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4919(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0496: real time    0.0818
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6621: real time    3.6623
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0595
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8058: real time    3.8394

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1080384E-01  (-0.1145674E-01)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7196874 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.2444  2.0218  2.0218  1.7535  1.5182  1.3460  1.3460  1.2860  1.2860  0.9992
  0.9992  0.7124  0.7124  0.7560  0.7560  0.7523  0.5216  0.5216  0.5599  0.5599
  0.2218  0.5436  0.4947  0.4947  0.4732  0.4732  0.4328  0.4328  0.3375  0.3375
  0.3258  0.4520  0.3995  0.3995  0.3758  0.3758  0.3837

  free energy =  -0.143465323644E+04  energy without entropy=  -0.143469605058E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4919(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0840
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3949: real time    3.3952
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5321: real time    3.5746

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.4694367E-03  (-0.6240131E-03)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7195118 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7966
  2.2386  2.0286  2.0286  1.6847  1.6847  1.3309  1.3309  1.2958  1.2958  1.0014
  1.0014  0.8020  0.8020  0.7325  0.7325  0.7546  0.5201  0.5201  0.5680  0.5680
  0.2366  0.5350  0.5184  0.5184  0.4613  0.4613  0.3120  0.3120  0.4470  0.4470
  0.4305  0.4305  0.3316  0.3855  0.3855  0.3724  0.3724  0.3911

  free energy =  -0.143465370588E+04  energy without entropy=  -0.143469657274E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4919(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0765
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2475: real time    2.2477
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3118: real time    2.3521

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2468727E-04  (-0.6928881E-04)
 number of electron     895.9999411 magnetization 
 augmentation part      199.7195118 magnetization 

  free energy =  -0.143465373057E+04  energy without entropy=  -0.143469650658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5573: real time    0.5576
    STRESS:  cpu time    0.1989: real time    0.1990
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0078: real time    0.0078
    OFIELD:  cpu time    0.0002: real time    0.0006
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17098.97724-17136.14589-17395.15426  -268.06583  -285.92923  -273.06444
  Hartree  2589.64424  2577.93246  2419.86775  -215.68856  -295.30307  -203.49251
  E(xc)   -3993.25755 -3992.30507 -3990.32934     0.31779     1.33653     3.31630
  Local    2212.55605  2260.94231  2672.52263   484.84464   581.73710   469.48575
  n-local -2673.48136 -2673.48136 -2673.48136     0.00000     0.00000     0.00000
  augment  1411.05980  1411.05980  1411.05980     0.00000     0.00000     0.00000
  Kinetic 10503.40414 10500.45130 10503.03027     0.38956    -0.38421    -5.32754
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -24.68340   -27.17792   -28.11598     1.79760     1.45712    -9.08243
  in kB     -17.53405   -19.30606   -19.97242     1.27694     1.03507    -6.45178
  external pressure =      -18.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -0.31 kB
  Total+kin.     1.144      -1.453      -0.614       1.417       1.154      -3.360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.65373057 eV

  energy  without entropy=    -1434.69650658  energy(sigma->0) =    -1434.66798924
 
 d Force =-0.1932801E+00[-0.331E+00,-0.554E-01]  d Energy =-0.1937175E+00 0.437E-03
 d Force =-0.4283873E+01[-0.651E+01,-0.206E+01]  d Ewald  =-0.4284397E+01 0.525E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0838: real time    0.1290


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.653731  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.255043 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5494: real time    0.6678
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36843.05 KBytes
  max/ min on nodes  :       4630.50       4585.36

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.6159: real time   16.0344


--------------------------------------- Iteration   4920(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0705
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.7195: real time    3.7198
       DOS:  cpu time    0.0021: real time    0.0031
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8498: real time    3.8812

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2208671E+00  (-0.5654582E-02)
 number of electron     895.9999502 magnetization 
 augmentation part      199.7302588 magnetization 

  free energy =  -0.143443283882E+04  energy without entropy=  -0.143448016205E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4920(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0881: real time    0.1224
    SETDIJ:  cpu time    0.0254: real time    0.0257
     EDDAV:  cpu time    3.6481: real time    3.6499
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8299: real time    3.8669

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1019269E-01  (-0.1082941E-01)
 number of electron     895.9999502 magnetization 
 augmentation part      199.7290240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.1688  1.9782  1.9782  1.6673  1.4069  1.4069  1.1627  1.1627  1.0506  1.0506
  0.8996  0.8996  0.4920  0.4920  0.7202  0.5452  0.5452  0.6110  0.6110  0.2171
  0.5192  0.5192  0.4395  0.4395  0.3300  0.3300  0.3925  0.3925  0.5110  0.3448
  0.3737  0.3737  0.4086  0.4086  0.4670

  free energy =  -0.143444303151E+04  energy without entropy=  -0.143449035343E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4920(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0815
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.3825: real time    3.3827
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5288: real time    3.5587

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4413549E-03  (-0.5925260E-03)
 number of electron     895.9999502 magnetization 
 augmentation part      199.7287170 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7831
  2.1894  1.9954  1.9954  1.7459  1.3828  1.3828  1.2667  1.1762  1.1762  1.0577
  0.8542  0.8542  0.4868  0.4868  0.6815  0.6815  0.6843  0.5402  0.5402  0.2174
  0.4420  0.4420  0.5058  0.5058  0.5301  0.5301  0.3503  0.3503  0.4671  0.4260
  0.4260  0.3521  0.3521  0.3595  0.3595  0.3989

  free energy =  -0.143444347286E+04  energy without entropy=  -0.143449089671E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4920(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0878
    SETDIJ:  cpu time    0.0244: real time    0.0246
     EDDAV:  cpu time    2.2671: real time    2.2673
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3294: real time    2.3818

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3739163E-04  (-0.7334302E-04)
 number of electron     895.9999502 magnetization 
 augmentation part      199.7287170 magnetization 

  free energy =  -0.143444351025E+04  energy without entropy=  -0.143449090479E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5588: real time    0.5590
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0634: real time    0.0638
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.28659-17131.57648-17388.31788  -270.26873  -291.60080  -280.39882
  Hartree  2583.45481  2578.49609  2429.69715  -216.43725  -296.42052  -208.29330
  E(xc)   -3993.63843 -3992.71244 -3990.42184     0.18982     1.23316     3.43056
  Local    2225.61880  2256.53260  2656.07933   488.24438   588.36739   481.58122
  n-local -2673.45834 -2673.45834 -2673.45834     0.00000     0.00000     0.00000
  augment  1411.09354  1411.09354  1411.09354     0.00000     0.00000     0.00000
  Kinetic 10503.86559 10502.16142 10503.46444     0.27515    -0.65057    -5.50514
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.98208   -25.09508   -27.49507     2.00337     0.92867    -9.18548
  in kB     -17.03587   -17.82649   -19.53135     1.42311     0.65969    -6.52498
  external pressure =      -18.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =      0.49 kB
  Total+kin.     1.755       0.097      -0.368       1.468       0.826      -3.426


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.44351025 eV

  energy  without entropy=    -1434.49090479  energy(sigma->0) =    -1434.45930843
 
 d Force =-0.2098001E+00[-0.348E+00,-0.713E-01]  d Energy =-0.2102203E+00 0.420E-03
 d Force =-0.5095628E+01[-0.734E+01,-0.285E+01]  d Ewald  =-0.5096453E+01 0.825E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0811: real time    0.1204


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.443510  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.044823 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5388: real time    0.6226
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36853.59 KBytes
  max/ min on nodes  :       4632.89       4586.48

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.4918: real time   15.8395


--------------------------------------- Iteration   4921(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0409: real time    0.0692
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.7340: real time    3.7343
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8643: real time    3.8937

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2373204E+00  (-0.5572932E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7417556 magnetization 

  free energy =  -0.143420615246E+04  energy without entropy=  -0.143425807455E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4921(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0771
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6176: real time    3.6179
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7483: real time    3.7894

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1005037E-01  (-0.1066043E-01)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7374448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  2.0703  2.0703  2.0318  1.7678  1.4232  1.4232  1.3062  1.3062  1.0168  1.0168
  0.8405  0.8405  0.8618  0.8618  0.4808  0.4808  0.2026  0.5399  0.5399  0.6147
  0.6147  0.5665  0.5665  0.5029  0.5029  0.4319  0.4319  0.3688  0.3688  0.4479
  0.4479  0.3394  0.3394  0.3407  0.3880  0.3880  0.4081  0.4081

  free energy =  -0.143421620283E+04  energy without entropy=  -0.143426786733E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4921(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0363: real time    0.0698
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3804: real time    3.3807
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5099: real time    3.5442

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4357556E-03  (-0.5628735E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7383250 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7786
  2.0694  2.0694  2.0285  1.7399  1.4729  1.4729  1.2837  1.2837  1.0949  1.0949
  1.0002  0.8448  0.8448  0.8042  0.6097  0.6097  0.5233  0.5233  0.6233  0.6233
  0.5881  0.5881  0.4049  0.4049  0.1980  0.4327  0.4327  0.4739  0.4739  0.4235
  0.4235  0.3067  0.3338  0.3338  0.3728  0.3728  0.3955  0.3945  0.3945

  free energy =  -0.143421663858E+04  energy without entropy=  -0.143426865722E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4921(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0810
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    2.2387: real time    2.2389
       DOS:  cpu time    0.0020: real time    0.0033
    --------------------------------------------
      LOOP:  cpu time    2.3037: real time    2.3539

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3586829E-04  (-0.6059279E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.7383250 magnetization 

  free energy =  -0.143421667445E+04  energy without entropy=  -0.143426865467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0583
    FORLOC:  cpu time    0.0377: real time    0.0376
    FORNL :  cpu time    0.5618: real time    0.5621
    STRESS:  cpu time    0.2064: real time    0.2064
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17112.45422-17126.15180-17380.63043  -271.70331  -298.10061  -286.20433
  Hartree  2576.68019  2579.77359  2440.30268  -216.69073  -297.81715  -212.37436
  E(xc)   -3994.04126 -3993.12897 -3990.54813     0.05172     1.11652     3.52551
  Local    2240.22368  2250.69580  2638.07677   490.38844   596.10602   491.51681
  n-local -2673.58948 -2673.58948 -2673.58948     0.00000     0.00000     0.00000
  augment  1411.10750  1411.10750  1411.10750     0.00000     0.00000     0.00000
  Kinetic 10504.52787 10503.85503 10503.99504     0.13064    -0.90867    -5.64856
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.17720   -23.06981   -26.91753     2.17676     0.39610    -9.18493
  in kB     -16.46411   -16.38783   -19.12109     1.54628     0.28138    -6.52459
  external pressure =      -17.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      1.30 kB
  Total+kin.     2.446       1.612      -0.166       1.486       0.475      -3.453


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.21667445 eV

  energy  without entropy=    -1434.26865467  energy(sigma->0) =    -1434.23400119
 
 d Force =-0.2267768E+00[-0.366E+00,-0.877E-01]  d Energy =-0.2268358E+00 0.590E-04
 d Force =-0.5943256E+01[-0.821E+01,-0.368E+01]  d Ewald  =-0.5944360E+01 0.110E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0894: real time    0.3054


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0029
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0016: real time    0.0085

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.216674  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.817987 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5521: real time    0.7931
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36850.64 KBytes
  max/ min on nodes  :       4632.05       4584.66

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-0.999
     LOOP+:  cpu time   15.4803: real time   16.1702


--------------------------------------- Iteration   4922(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0870
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7124: real time    3.7128
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8442: real time    3.8897

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2547159E+00  (-0.6494657E-02)
 number of electron     895.9999699 magnetization 
 augmentation part      199.7508273 magnetization 

  free energy =  -0.143396192269E+04  energy without entropy=  -0.143401766913E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4922(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0729
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.6490: real time    3.6493
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7812: real time    3.8179

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1166547E-01  (-0.1227418E-01)
 number of electron     895.9999699 magnetization 
 augmentation part      199.7485103 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7813
  2.1047  2.1047  2.0432  1.7086  1.4918  1.3632  1.3632  1.0897  1.0366  1.0366
  0.9021  0.9021  0.8478  0.5336  0.5336  0.4401  0.4401  0.6314  0.5542  0.5542
  0.2379  0.4336  0.4336  0.5577  0.5395  0.4009  0.4009  0.4445  0.4445  0.3136
  0.3136  0.3272  0.4363  0.3865  0.3865  0.3895

  free energy =  -0.143397358816E+04  energy without entropy=  -0.143402950229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4922(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0705
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4435: real time    3.4439
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5731: real time    3.6081

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.5043206E-03  (-0.6639675E-03)
 number of electron     895.9999700 magnetization 
 augmentation part      199.7475145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7848
  2.1143  2.1143  2.1064  1.7773  1.4851  1.3833  1.3833  1.1272  1.1272  1.0736
  0.9201  0.9201  0.8434  0.4983  0.4983  0.5378  0.5378  0.6227  0.6227  0.6232
  0.5586  0.2315  0.4472  0.4472  0.3607  0.3607  0.4060  0.4060  0.4540  0.4540
  0.3164  0.3164  0.4589  0.4071  0.3842  0.3842  0.3293

  free energy =  -0.143397409248E+04  energy without entropy=  -0.143403010933E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4922(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0694
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3833: real time    2.3835
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4464: real time    2.4808

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5450206E-04  (-0.7744807E-04)
 number of electron     895.9999700 magnetization 
 augmentation part      199.7475145 magnetization 

  free energy =  -0.143397414698E+04  energy without entropy=  -0.143403025929E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5583: real time    0.5585
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0400: real time    0.0401
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17120.50728-17119.93165-17371.99343  -272.45218  -305.42271  -290.35703
  Hartree  2569.52019  2581.74076  2451.59535  -216.39268  -299.81831  -215.64566
  E(xc)   -3994.46245 -3993.55328 -3990.71427    -0.09164     0.99051     3.59977
  Local    2256.16508  2243.44895  2618.47838   491.26113   605.33509   499.09655
  n-local -2673.88437 -2673.88437 -2673.88437     0.00000     0.00000     0.00000
  augment  1411.08479  1411.08479  1411.08479     0.00000     0.00000     0.00000
  Kinetic 10505.41763 10505.52894 10504.66042    -0.05140    -1.19128    -5.76884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -22.29789   -21.19734   -26.40463     2.27322    -0.10671    -9.07521
  in kB     -15.83949   -15.05770   -18.75674     1.61480    -0.07580    -6.44665
  external pressure =      -16.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      2.07 kB
  Total+kin.     3.193       3.027      -0.020       1.441       0.124      -3.436


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.97414698 eV

  energy  without entropy=    -1434.03025929  energy(sigma->0) =    -1433.99285109
 
 d Force =-0.2424394E+00[-0.381E+00,-0.104E+00]  d Energy =-0.2425275E+00 0.881E-04
 d Force =-0.6802981E+01[-0.907E+01,-0.453E+01]  d Ewald  =-0.6804311E+01 0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1320


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0060

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.974147  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.575460 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5364: real time    0.6447
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4631.06       4581.98

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.6122: real time   15.9969


--------------------------------------- Iteration   4923(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0418: real time    0.0783
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7352: real time    3.7356
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0600: real time    0.0601
    MIXING:  cpu time    0.0025: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    3.8673: real time    3.9063

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) : 0.2692969E+00  (-0.8267794E-02)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7604065 magnetization 

  free energy =  -0.143370479561E+04  energy without entropy=  -0.143376503718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4923(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0569: real time    0.0850
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5904: real time    3.5908
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0611: real time    0.0613
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7434: real time    3.7724

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1340566E-01  (-0.1403306E-01)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7590550 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7792
  2.0975  2.0975  2.0357  1.6430  1.5334  1.3972  1.3972  1.1674  1.1674  1.1910
  1.0184  1.0184  0.8157  0.8157  0.6803  0.6803  0.5433  0.5433  0.3551  0.3551
  0.5300  0.5300  0.2290  0.5477  0.4383  0.4383  0.3803  0.3803  0.4505  0.4505
  0.3351  0.3351  0.3306  0.3775  0.3775  0.3851  0.3851  0.4646  0.4708

  free energy =  -0.143371820126E+04  energy without entropy=  -0.143377800932E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4923(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0492: real time    0.0737
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.3566: real time    3.3570
       DOS:  cpu time    0.0021: real time    0.0035
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0073: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time    3.4998: real time    3.5293

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.6172901E-03  (-0.7355953E-03)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7588967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.0639  2.0639  1.9554  1.8175  1.4458  1.4458  1.3135  1.0713  1.0713  1.0241
  1.0241  0.8879  0.8879  0.5177  0.5177  0.6010  0.6010  0.5346  0.5346  0.5734
  0.4281  0.4281  0.2428  0.2882  0.2882  0.4655  0.4655  0.4536  0.4536  0.4065
  0.4065  0.3299  0.3865  0.3865  0.3614

  free energy =  -0.143371881855E+04  energy without entropy=  -0.143377868795E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4923(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0524: real time    0.0847
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    2.3544: real time    2.3546
       DOS:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.4338: real time    2.4666

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.7078054E-04  (-0.8057846E-04)
 number of electron     895.9999702 magnetization 
 augmentation part      199.7588967 magnetization 

  free energy =  -0.143371888933E+04  energy without entropy=  -0.143377872535E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0566: real time    0.0566
    FORLOC:  cpu time    0.0358: real time    0.0359
    FORNL :  cpu time    0.5580: real time    0.5581
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0643: real time    0.0652
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0064: real time    0.0064
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17129.48170-17112.98617-17362.31319  -272.58700  -313.54049  -292.76936
  Hartree  2561.39541  2584.63648  2463.53941  -215.71530  -302.46089  -218.08403
  E(xc)   -3994.89471 -3993.97929 -3990.91405    -0.24184     0.85209     3.65804
  Local    2274.10249  2234.58499  2597.28137   491.09299   616.06407   504.20443
  n-local -2674.28283 -2674.28283 -2674.28283     0.00000     0.00000     0.00000
  augment  1411.03681  1411.03681  1411.03681     0.00000     0.00000     0.00000
  Kinetic 10506.53799 10507.15692 10505.42584    -0.24329    -1.47669    -5.87946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.21802   -19.46458   -25.85813     2.30555    -0.56191    -8.87039
  in kB     -15.07240   -13.82682   -18.36853     1.63777    -0.39916    -6.30116
  external pressure =      -15.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      2.86 kB
  Total+kin.     4.084       4.350       0.143       1.345      -0.217      -3.385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.71888933 eV

  energy  without entropy=    -1433.77872535  energy(sigma->0) =    -1433.73883467
 
 d Force =-0.2549388E+00[-0.393E+00,-0.117E+00]  d Energy =-0.2552576E+00 0.319E-03
 d Force =-0.7649622E+01[-0.992E+01,-0.538E+01]  d Ewald  =-0.7651137E+01 0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0842: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0017: real time    0.0046

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.718889  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.320202 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5308: real time    0.6449
    FEWALD:  cpu time    0.0076: real time    0.0078

 real space projection operators:
  total allocation   :      36854.58 KBytes
  max/ min on nodes  :       4630.50       4577.48

    ORTHCH:  cpu time    0.2553: real time    0.2553
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.001
     LOOP+:  cpu time   15.5043: real time   15.8503


--------------------------------------- Iteration   4924(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0394: real time    0.1290
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7365: real time    3.7368
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8650: real time    3.9558

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2773943E+00  (-0.7769435E-02)
 number of electron     895.9999740 magnetization 
 augmentation part      199.7720297 magnetization 

  free energy =  -0.143344142423E+04  energy without entropy=  -0.143350472447E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4924(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0796
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6170: real time    3.6182
       DOS:  cpu time    0.0020: real time    0.0030
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7462: real time    3.7949

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.1289915E-01  (-0.1349913E-01)
 number of electron     895.9999741 magnetization 
 augmentation part      199.7706762 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7829
  2.0752  2.0752  1.9494  1.8241  1.5188  1.5188  1.3469  1.0893  1.0893  1.0521
  1.0521  0.8895  0.8895  0.6239  0.6239  0.5844  0.5844  0.6057  0.6057  0.4404
  0.4404  0.1925  0.5644  0.2689  0.2689  0.4832  0.4832  0.2839  0.3796  0.3796
  0.4489  0.4489  0.3303  0.3944  0.3944  0.3742  0.3945

  free energy =  -0.143345432338E+04  energy without entropy=  -0.143351758400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4924(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0876
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3371: real time    3.3374
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4646: real time    3.5168

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.5813664E-03  (-0.7067510E-03)
 number of electron     895.9999740 magnetization 
 augmentation part      199.7710741 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7801
  2.0743  2.0743  1.9637  1.8578  1.5006  1.5006  1.3906  1.0743  1.0743  1.0803
  1.0803  0.9246  0.9246  0.6497  0.6497  0.6533  0.6533  0.5905  0.5905  0.1969
  0.4860  0.4860  0.5176  0.3881  0.3881  0.2878  0.2878  0.4645  0.4645  0.2862
  0.3826  0.3826  0.4166  0.4166  0.3326  0.3882  0.3882  0.3770

  free energy =  -0.143345490475E+04  energy without entropy=  -0.143351839266E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4924(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0866
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2586: real time    2.2588
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3231: real time    2.3733

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.5505398E-04  (-0.7685224E-04)
 number of electron     895.9999740 magnetization 
 augmentation part      199.7710741 magnetization 

  free energy =  -0.143345495980E+04  energy without entropy=  -0.143351836297E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5578: real time    0.5581
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0640: real time    0.0642
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0005
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17139.42145-17105.39076-17351.50914  -272.16322  -322.40522  -293.39533
  Hartree  2552.89222  2588.52480  2475.95360  -214.53892  -305.58427  -219.91253
  E(xc)   -3995.32897 -3994.39346 -3991.13897    -0.39893     0.70474     3.69944
  Local    2293.48939  2224.18590  2574.64393   489.79460   628.10648   507.02308
  n-local -2674.84870 -2674.84870 -2674.84870     0.00000     0.00000     0.00000
  augment  1410.99077  1410.99077  1410.99077     0.00000     0.00000     0.00000
  Kinetic 10507.89562 10508.71658 10506.27733    -0.42631    -1.78359    -5.99119
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.96260   -17.84635   -25.26266     2.26723    -0.96186    -8.57653
  in kB     -14.18060   -12.67730   -17.94554     1.61055    -0.68326    -6.09241
  external pressure =      -14.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      3.68 kB
  Total+kin.     5.097       5.600       0.337       1.197      -0.544      -3.304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.45495980 eV

  energy  without entropy=    -1433.51836297  energy(sigma->0) =    -1433.47609419
 
 d Force =-0.2633456E+00[-0.400E+00,-0.126E+00]  d Energy =-0.2639295E+00 0.584E-03
 d Force =-0.8457861E+01[-0.107E+02,-0.619E+01]  d Ewald  =-0.8459486E+01 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0829: real time    0.1409


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.454960  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.056272 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5181: real time    0.6660
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.67 KBytes
  max/ min on nodes  :       4626.14       4578.33

    ORTHCH:  cpu time    0.2603: real time    0.2603
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3537: real time   15.8809


--------------------------------------- Iteration   4925(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0397: real time    0.0882
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7398: real time    3.7402
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8673: real time    3.9171

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.2789911E+00  (-0.5674720E-02)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7870082 magnetization 

  free energy =  -0.143317591364E+04  energy without entropy=  -0.143324301674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4925(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0470: real time    0.0853
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6326: real time    3.6330
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7741: real time    3.8134

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1049878E-01  (-0.1107591E-01)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7842682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7733
  2.1261  2.0547  2.0547  1.9482  1.2400  1.2113  1.2113  1.1014  1.1014  1.0870
  0.6913  0.6913  0.8251  0.6993  0.6993  0.1393  0.6242  0.6242  0.6340  0.4837
  0.4837  0.2636  0.3984  0.3984  0.4998  0.3787  0.3787  0.3206  0.3206  0.3682
  0.3682  0.4128  0.4128  0.4186  0.3926

  free energy =  -0.143318641242E+04  energy without entropy=  -0.143325348399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4925(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0578: real time    0.0900
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3666: real time    3.3668
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0599
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5181: real time    3.5525

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.4808064E-03  (-0.5745579E-03)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7848433 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.1298  2.0541  2.0541  1.9378  1.1924  1.1924  1.2309  1.0851  1.0851  1.1037
  0.7870  0.7870  0.8251  0.6557  0.6557  0.1364  0.6335  0.6335  0.6327  0.5159
  0.5159  0.4027  0.4027  0.3982  0.3982  0.2723  0.4615  0.4615  0.3342  0.3342
  0.4043  0.4043  0.3402  0.3402  0.4244  0.3915

  free energy =  -0.143318689323E+04  energy without entropy=  -0.143325406773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4925(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0733
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2077: real time    2.2080
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2716: real time    2.3083

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.4351384E-04  (-0.6129837E-04)
 number of electron     895.9999778 magnetization 
 augmentation part      199.7848433 magnetization 

  free energy =  -0.143318693674E+04  energy without entropy=  -0.143325408813E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5693: real time    0.5695
    STRESS:  cpu time    0.1967: real time    0.1967
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17150.37057-17097.22525-17339.51701  -271.21650  -331.94660  -292.23111
  Hartree  2543.44257  2593.28469  2488.95728  -212.96070  -309.40786  -220.80446
  E(xc)   -3995.75857 -3994.79177 -3991.38803    -0.55604     0.55244     3.72246
  Local    2314.89333  2212.34628  2550.30217   487.52551   641.63593   507.20653
  n-local -2675.53040 -2675.53040 -2675.53040     0.00000     0.00000     0.00000
  augment  1410.94330  1410.94330  1410.94330     0.00000     0.00000     0.00000
  Kinetic 10509.47839 10510.22143 10507.17896    -0.62097    -2.10788    -6.09930
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.53342   -16.38319   -24.68518     2.17130    -1.27397    -8.20589
  in kB     -13.16537   -11.63793   -17.53532     1.54240    -0.90497    -5.82912
  external pressure =      -14.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      4.50 kB
  Total+kin.     6.228       6.749       0.518       1.008      -0.834      -3.201


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.18693674 eV

  energy  without entropy=    -1433.25408813  energy(sigma->0) =    -1433.20932054
 
 d Force =-0.2673725E+00[-0.403E+00,-0.131E+00]  d Energy =-0.2680231E+00 0.651E-03
 d Force =-0.9206752E+01[-0.115E+02,-0.695E+01]  d Ewald  =-0.9208406E+01 0.165E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0817: real time    0.1191


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.186937  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.788249 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5365: real time    0.6199
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.33 KBytes
  max/ min on nodes  :       4631.06       4576.92

    ORTHCH:  cpu time    0.2629: real time    0.2629
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.003
     LOOP+:  cpu time   15.4061: real time   15.8062


--------------------------------------- Iteration   4926(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0771
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6928: real time    3.6932
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8234: real time    3.8598

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2764854E+00  (-0.4300889E-02)
 number of electron     895.9999770 magnetization 
 augmentation part      199.8004010 magnetization 

  free energy =  -0.143291040781E+04  energy without entropy=  -0.143298138198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4926(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0673
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6569: real time    3.6572
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7938: real time    3.8184

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8659360E-02  (-0.9272380E-02)
 number of electron     895.9999770 magnetization 
 augmentation part      199.7972372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7742
  2.1423  2.0436  2.0436  1.9208  1.2400  1.2400  1.2073  1.2073  1.0923  1.0923
  1.0102  1.0102  0.7132  0.7132  0.8438  0.1447  0.6195  0.6195  0.6361  0.5628
  0.5628  0.4544  0.4544  0.4954  0.4238  0.4238  0.4204  0.4204  0.3078  0.3078
  0.3254  0.3254  0.4448  0.4448  0.4042  0.3572  0.3717  0.3717

  free energy =  -0.143291906717E+04  energy without entropy=  -0.143299006942E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4926(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0677
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.3019: real time    3.3021
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4389: real time    3.4649

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3817877E-03  (-0.4857256E-03)
 number of electron     895.9999770 magnetization 
 augmentation part      199.7989690 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7784
  2.1458  2.0715  2.0715  1.9357  1.1321  1.1321  1.1980  1.1980  1.1488  1.1111
  1.1111  0.8436  0.8436  1.0876  0.8798  0.6647  0.6647  0.1572  0.5092  0.5092
  0.5734  0.5734  0.6086  0.4007  0.4007  0.4052  0.4052  0.4812  0.4812  0.3068
  0.3068  0.3328  0.3328  0.4182  0.4182  0.3684  0.3684  0.3622  0.3988

  free energy =  -0.143291944896E+04  energy without entropy=  -0.143299049576E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4926(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0396: real time    0.0758
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    2.1754: real time    2.1756
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2422: real time    2.2790

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2807325E-04  (-0.5691731E-04)
 number of electron     895.9999770 magnetization 
 augmentation part      199.7989690 magnetization 

  free energy =  -0.143291947703E+04  energy without entropy=  -0.143299047199E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5660: real time    0.5662
    STRESS:  cpu time    0.2009: real time    0.2009
    FORCOR:  cpu time    0.0652: real time    0.0653
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17162.37001-17088.57144-17326.29209  -269.76090  -342.07394  -289.31677
  Hartree  2533.39878  2598.74889  2502.41753  -210.95293  -313.74627  -220.89235
  E(xc)   -3996.17239 -3995.16145 -3991.65372    -0.71386     0.39875     3.72372
  Local    2337.96517  2199.31457  2524.35383   484.25594   656.38876   504.94062
  n-local -2676.28340 -2676.28340 -2676.28340     0.00000     0.00000     0.00000
  augment  1410.91287  1410.91287  1410.91287     0.00000     0.00000     0.00000
  Kinetic 10511.27737 10511.67035 10508.13490    -0.83310    -2.46390    -6.20236
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.90308   -15.00107   -24.04155     1.99515    -1.49659    -7.74713
  in kB     -12.00724   -10.65614   -17.07811     1.41727    -1.06312    -5.50324
  external pressure =      -13.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      5.36 kB
  Total+kin.     7.493       7.847       0.751       0.766      -1.084      -3.067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.91947703 eV

  energy  without entropy=    -1432.99047199  energy(sigma->0) =    -1432.94314202
 
 d Force =-0.2670040E+00[-0.402E+00,-0.132E+00]  d Energy =-0.2674597E+00 0.456E-03
 d Force =-0.9877473E+01[-0.121E+02,-0.763E+01]  d Ewald  =-0.9879096E+01 0.162E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0781: real time    0.1080


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.919477  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.520790 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5396: real time    0.6382
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.72 KBytes
  max/ min on nodes  :       4631.20       4576.92

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.999 BETA=-1.002
     LOOP+:  cpu time   15.2615: real time   15.6176


--------------------------------------- Iteration   4927(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0412: real time    0.0693
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7304: real time    3.7308
       DOS:  cpu time    0.0021: real time    0.0038
    CHARGE:  cpu time    0.0589: real time    0.0594
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8613: real time    3.8924

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2701286E+00  (-0.3828942E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8159343 magnetization 

  free energy =  -0.143264932037E+04  energy without entropy=  -0.143272402657E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4927(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0978
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7127: real time    3.7130
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8425: real time    3.9048

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7390825E-02  (-0.8034260E-02)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8146873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7824
  2.1352  2.1352  1.9156  1.9156  1.4030  1.4030  1.3804  1.1816  1.1816  0.9158
  0.9158  0.9349  0.9349  0.6906  0.6906  0.1322  0.5083  0.5083  0.3813  0.3813
  0.5411  0.5411  0.2839  0.2839  0.4503  0.4503  0.3220  0.3716  0.3716  0.4415
  0.4415  0.4071  0.4071  0.4261  0.3907  0.3907

  free energy =  -0.143265671120E+04  energy without entropy=  -0.143273150133E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4927(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0700
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3748: real time    3.3751
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5149: real time    3.5394

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3219217E-03  (-0.4406550E-03)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8142967 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7883
  2.0713  2.0713  1.9264  1.9264  1.7705  1.3317  1.3317  1.2047  1.2047  0.9552
  0.9552  0.9470  0.9470  0.7545  0.7545  0.1351  0.6499  0.4981  0.4981  0.4502
  0.4502  0.4163  0.4163  0.5467  0.2848  0.2848  0.3796  0.3796  0.3281  0.4642
  0.4229  0.4229  0.3890  0.3890  0.4256  0.3924  0.3924

  free energy =  -0.143265703312E+04  energy without entropy=  -0.143273176473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4927(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0744
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1780: real time    2.1782
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2415: real time    2.2802

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1820023E-04  (-0.5164312E-04)
 number of electron     895.9999742 magnetization 
 augmentation part      199.8142967 magnetization 

  free energy =  -0.143265705132E+04  energy without entropy=  -0.143273176502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5660: real time    0.5663
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0410: real time    0.0411
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17175.45201-17079.51142-17311.81292  -267.79056  -352.67442  -284.73455
  Hartree  2522.66561  2605.23443  2516.61950  -208.53270  -318.89391  -220.11815
  E(xc)   -3996.57136 -3995.50651 -3991.93526    -0.87236     0.23826     3.70159
  Local    2362.87271  2184.83702  2496.55336   479.96472   672.51329   500.21537
  n-local -2677.06266 -2677.06266 -2677.06266     0.00000     0.00000     0.00000
  augment  1410.88575  1410.88575  1410.88575     0.00000     0.00000     0.00000
  Kinetic 10513.19317 10513.01036 10509.05581    -1.06559    -2.83830    -6.28258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.10027   -13.74451   -23.32789     1.70351    -1.65508    -7.21832
  in kB     -10.72660    -9.76352   -16.57116     1.21010    -1.17570    -5.12759
  external pressure =      -12.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      6.26 kB
  Total+kin.     8.869       8.864       1.041       0.449      -1.312      -2.914


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.65705132 eV

  energy  without entropy=    -1432.73176502  energy(sigma->0) =    -1432.68195589
 
 d Force =-0.2624642E+00[-0.397E+00,-0.128E+00]  d Energy =-0.2624257E+00-0.385E-04
 d Force =-0.1045569E+02[-0.127E+02,-0.822E+01]  d Ewald  =-0.1045720E+02 0.152E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0818: real time    0.1077


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0033
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.657051  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.258364 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5403: real time    0.6345
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36864.28 KBytes
  max/ min on nodes  :       4635.00       4575.94

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.4200: real time   15.7741


--------------------------------------- Iteration   4928(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0410: real time    0.0790
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6971: real time    3.6986
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0592
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8260: real time    3.8666

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.2630865E+00  (-0.4133182E-02)
 number of electron     895.9999689 magnetization 
 augmentation part      199.8291890 magnetization 

  free energy =  -0.143239394662E+04  energy without entropy=  -0.143247130329E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4928(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0826
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7069: real time    3.7073
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8382: real time    3.8852

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8167193E-02  (-0.8797889E-02)
 number of electron     895.9999689 magnetization 
 augmentation part      199.8284015 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7933
  2.1410  2.1410  2.0382  1.8427  1.8427  1.3837  1.3837  1.3200  1.0556  1.0556
  0.9336  0.9336  0.9553  0.9553  0.8260  0.1220  0.6164  0.6164  0.4986  0.4986
  0.5106  0.5106  0.4160  0.4160  0.2933  0.2933  0.4423  0.4423  0.4684  0.4684
  0.4938  0.3500  0.3500  0.3312  0.3964  0.3964  0.3891  0.3891  0.4219

  free energy =  -0.143240211382E+04  energy without entropy=  -0.143247937689E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4928(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0490: real time    0.0833
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.4033: real time    3.4036
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5461: real time    3.5814

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3629293E-03  (-0.4768850E-03)
 number of electron     895.9999689 magnetization 
 augmentation part      199.8278995 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7940
  2.1082  2.1082  1.8755  1.6924  1.6924  1.5307  1.5307  1.0585  0.9875  0.9875
  1.0058  1.0058  0.6303  0.6303  0.6659  0.6659  0.4205  0.4205  0.5336  0.5336
  0.1931  0.4382  0.4382  0.4804  0.4804  0.2721  0.2814  0.4184  0.4184  0.3296
  0.3491  0.3491  0.4236  0.4236  0.4105

  free energy =  -0.143240247675E+04  energy without entropy=  -0.143247978868E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4928(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0487: real time    0.0824
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.4014: real time    2.4016
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4771: real time    2.5113

 eigenvalue-minimisations  :  1008
 total energy-change (2. order) :-0.5857844E-05  (-0.7923010E-04)
 number of electron     895.9999689 magnetization 
 augmentation part      199.8278995 magnetization 

  free energy =  -0.143240248261E+04  energy without entropy=  -0.143247974467E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0367: real time    0.0366
    FORNL :  cpu time    0.5562: real time    0.5565
    STRESS:  cpu time    0.1985: real time    0.1985
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0406
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17189.63401-17070.12283-17296.08320  -265.28361  -363.61598  -278.60918
  Hartree  2511.30330  2612.44400  2530.92056  -205.98924  -324.07309  -218.76742
  E(xc)   -3996.95553 -3995.82914 -3992.23891    -1.02604     0.08288     3.65490
  Local    2389.43730  2169.20962  2467.44408   474.99074   689.14036   493.43019
  n-local -2677.82724 -2677.82724 -2677.82724     0.00000     0.00000     0.00000
  augment  1410.83275  1410.83275  1410.83275     0.00000     0.00000     0.00000
  Kinetic 10515.17363 10514.23908 10509.95102    -1.32462    -3.26510    -6.34297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.30128   -12.68524   -22.63243     1.36723    -1.73092    -6.63449
  in kB      -9.44867    -9.01107   -16.07713     0.97123    -1.22957    -4.71286
  external pressure =      -11.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =      7.10 kB
  Total+kin.    10.227       9.746       1.330       0.110      -1.502      -2.749


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.40248261 eV

  energy  without entropy=    -1432.47974467  energy(sigma->0) =    -1432.42823663
 
 d Force =-0.2547381E+00[-0.389E+00,-0.120E+00]  d Energy =-0.2545687E+00-0.169E-03
 d Force =-0.1093524E+02[-0.132E+02,-0.871E+01]  d Ewald  =-0.1093660E+02 0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0831: real time    0.1282


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.402483  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.003795 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5406: real time    0.6781
    FEWALD:  cpu time    0.0086: real time    0.0091

 real space projection operators:
  total allocation   :      36845.86 KBytes
  max/ min on nodes  :       4633.17       4572.70

    ORTHCH:  cpu time    0.2536: real time    0.2536
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.6394: real time   16.0418


--------------------------------------- Iteration   4929(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.1546
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.7318: real time    3.7321
       DOS:  cpu time    0.0019: real time    0.0029
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8593: real time    3.9761

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2541399E+00  (-0.4683928E-02)
 number of electron     895.9999660 magnetization 
 augmentation part      199.8434606 magnetization 

  free energy =  -0.143214833688E+04  energy without entropy=  -0.143222596696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4929(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0457: real time    0.0718
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6751: real time    3.6754
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8144: real time    3.8416

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9338709E-02  (-0.1000713E-01)
 number of electron     895.9999660 magnetization 
 augmentation part      199.8379040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.1544  2.1544  1.8570  1.6799  1.6799  1.7042  1.6057  1.1803  1.1803  1.0081
  0.9656  0.9656  0.8417  0.8417  0.6613  0.4500  0.4500  0.5744  0.5744  0.4210
  0.4210  0.2653  0.2653  0.5336  0.5336  0.4618  0.4618  0.4787  0.4787  0.3542
  0.3542  0.3030  0.3411  0.3411  0.3813  0.4165  0.4165

  free energy =  -0.143215767559E+04  energy without entropy=  -0.143223564229E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4929(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0478: real time    0.0728
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4630: real time    3.4634
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6045: real time    3.6308

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3598796E-03  (-0.5819299E-03)
 number of electron     895.9999660 magnetization 
 augmentation part      199.8408993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8003
  2.1882  2.1882  1.5979  1.5979  1.8247  1.7076  1.7076  1.3180  1.3180  0.9871
  0.9871  0.9714  0.8437  0.8437  0.6479  0.6479  0.4054  0.4054  0.6078  0.2297
  0.4491  0.4491  0.4283  0.4283  0.5195  0.5195  0.5095  0.2927  0.3159  0.3159
  0.3494  0.3494  0.3952  0.3952  0.4278  0.4278  0.4073  0.4073

  free energy =  -0.143215803547E+04  energy without entropy=  -0.143223607591E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4929(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0489: real time    0.0859
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2251: real time    2.2253
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3012: real time    2.3383

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1368360E-04  (-0.6219469E-04)
 number of electron     895.9999660 magnetization 
 augmentation part      199.8408993 magnetization 

  free energy =  -0.143215804915E+04  energy without entropy=  -0.143223614011E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0567: real time    0.0567
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5661: real time    0.5664
    STRESS:  cpu time    0.2019: real time    0.2019
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0419: real time    0.0421
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17204.91207-17060.48441-17279.13427  -262.20551  -374.74886  -271.10181
  Hartree  2499.35076  2620.21139  2546.14664  -202.89700  -329.96776  -216.52251
  E(xc)   -3997.32174 -3996.12632 -3992.56595    -1.17326    -0.07937     3.58231
  Local    2417.62714  2152.65995  2436.13033   468.82141   706.72489   484.44639
  n-local -2678.59625 -2678.59625 -2678.59625     0.00000     0.00000     0.00000
  augment  1410.72719  1410.72719  1410.72719     0.00000     0.00000     0.00000
  Kinetic 10517.20600 10515.38482 10510.83170    -1.62000    -3.70467    -6.36729
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -11.55045   -11.85512   -22.09210     0.92564    -1.77577    -5.96291
  in kB      -8.20496    -8.42138   -15.69331     0.65754    -1.26143    -4.23581
  external pressure =      -10.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      7.84 kB
  Total+kin.    11.533      10.469       1.525      -0.293      -1.687      -2.547


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.15804915 eV

  energy  without entropy=    -1432.23614011  energy(sigma->0) =    -1432.18407947
 
 d Force =-0.2448648E+00[-0.380E+00,-0.110E+00]  d Energy =-0.2444335E+00-0.431E-03
 d Force =-0.1130834E+02[-0.135E+02,-0.910E+01]  d Ewald  =-0.1130952E+02 0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0849: real time    0.1098


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0031
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.158049  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.759362 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5331: real time    0.6013
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36848.53 KBytes
  max/ min on nodes  :       4634.86       4567.92

    ORTHCH:  cpu time    0.2568: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5633: real time   15.9205


--------------------------------------- Iteration   4930(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0419: real time    0.0691
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7050: real time    3.7053
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0581: real time    0.0582
    MIXING:  cpu time    0.0026: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    3.8353: real time    3.8653

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2427681E+00  (-0.4833386E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.8501314 magnetization 

  free energy =  -0.143191526735E+04  energy without entropy=  -0.143199206778E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4930(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0873
    SETDIJ:  cpu time    0.0242: real time    0.0243
     EDDAV:  cpu time    3.6666: real time    3.6670
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7959: real time    3.8463

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9106929E-02  (-0.9936603E-02)
 number of electron     895.9999698 magnetization 
 augmentation part      199.8504712 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.2385  1.9621  1.9083  1.9083  1.6521  1.3210  1.3210  1.1736  1.1736  0.9098
  0.9098  0.8321  0.6650  0.6650  0.6445  0.6445  0.4117  0.4117  0.5814  0.5168
  0.5168  0.4712  0.4712  0.2731  0.2731  0.3261  0.3261  0.3971  0.3971  0.3122
  0.3434  0.4409  0.4409  0.4562  0.4562

  free energy =  -0.143192437428E+04  energy without entropy=  -0.143200104184E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4930(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0467: real time    0.0720
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7008: real time    3.7012
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8411: real time    3.8677

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.3247372E-03  (-0.6762696E-03)
 number of electron     895.9999698 magnetization 
 augmentation part      199.8504016 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2956  1.9716  1.9716  1.9733  1.6590  1.3183  1.3183  1.1709  1.1709  0.9055
  0.9055  0.7369  0.7369  0.7667  0.7667  0.6851  0.4129  0.4129  0.5555  0.5127
  0.5127  0.4838  0.4838  0.2692  0.2692  0.4513  0.4513  0.3266  0.3266  0.4124
  0.4124  0.3135  0.3438  0.4172  0.4172  0.4407

  free energy =  -0.143192469902E+04  energy without entropy=  -0.143200119386E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4930(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0521: real time    0.1015
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    2.4289: real time    2.4291
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.5088: real time    2.5587

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1137581E-04  (-0.8823573E-04)
 number of electron     895.9999698 magnetization 
 augmentation part      199.8504016 magnetization 

  free energy =  -0.143192471039E+04  energy without entropy=  -0.143200156986E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5620: real time    0.5639
    STRESS:  cpu time    0.2030: real time    0.2030
    FORCOR:  cpu time    0.0642: real time    0.0644
    FORHAR:  cpu time    0.0404: real time    0.0405
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17221.25819-17050.67165-17261.02493  -258.51494  -385.90964  -262.40614
  Hartree  2486.42095  2628.50758  2561.70829  -199.52352  -336.03414  -213.79298
  E(xc)   -3997.65476 -3996.38610 -3992.90231    -1.31468    -0.23367     3.48627
  Local    2447.74193  2135.24387  2403.29473   461.69209   724.59608   473.81733
  n-local -2679.28479 -2679.28479 -2679.28479     0.00000     0.00000     0.00000
  augment  1410.63474  1410.63474  1410.63474     0.00000     0.00000     0.00000
  Kinetic 10519.14174 10516.40206 10511.65451    -1.90928    -4.17992    -6.37975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.88985   -11.18577   -21.55124     0.42967    -1.76129    -5.27527
  in kB      -7.02534    -7.94590   -15.30910     0.30522    -1.25115    -3.74733
  external pressure =      -10.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      8.52 kB
  Total+kin.    12.754      11.080       1.740      -0.722      -1.846      -2.356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.92471039 eV

  energy  without entropy=    -1432.00156986  energy(sigma->0) =    -1431.95033022
 
 d Force =-0.2334305E+00[-0.368E+00,-0.986E-01]  d Energy =-0.2333388E+00-0.917E-04
 d Force =-0.1157504E+02[-0.138E+02,-0.938E+01]  d Ewald  =-0.1157600E+02 0.959E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0846: real time    0.1333


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0030
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.924710  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.526023 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5401: real time    0.7380
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.69 KBytes
  max/ min on nodes  :       4637.11       4565.53

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.9471: real time   16.4271


--------------------------------------- Iteration   4931(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0696
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7701: real time    3.7704
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.9022: real time    3.9305

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2320065E+00  (-0.5357285E-02)
 number of electron     895.9999735 magnetization 
 augmentation part      199.8635889 magnetization 

  free energy =  -0.143169269251E+04  energy without entropy=  -0.143176552904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4931(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0711
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6731: real time    3.6734
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8044: real time    3.8401

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9736105E-02  (-0.1043695E-01)
 number of electron     895.9999735 magnetization 
 augmentation part      199.8644479 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7972
  2.3005  2.0247  1.9928  1.9928  1.7481  1.2633  1.2633  1.2795  1.2795  1.0172
  1.0172  0.8345  0.8345  0.6854  0.6854  0.6587  0.6587  0.5936  0.5936  0.4156
  0.4156  0.4924  0.4924  0.2880  0.2880  0.2629  0.3636  0.3636  0.4752  0.4752
  0.4478  0.4478  0.4465  0.4465  0.3234  0.3444  0.3996  0.3832

  free energy =  -0.143170242862E+04  energy without entropy=  -0.143177577833E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4931(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0869
    SETDIJ:  cpu time    0.0242: real time    0.0244
     EDDAV:  cpu time    3.5005: real time    3.5008
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.6301: real time    3.6814

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3529992E-03  (-0.6166491E-03)
 number of electron     895.9999735 magnetization 
 augmentation part      199.8630517 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.3276  2.1117  2.1117  1.9626  1.7110  1.3214  1.3214  1.2464  1.2464  1.0467
  1.0467  0.8045  0.8045  0.7660  0.7660  0.6267  0.6267  0.6636  0.6503  0.4026
  0.4026  0.4991  0.4991  0.4881  0.4881  0.2978  0.2978  0.2661  0.3905  0.3905
  0.4465  0.4465  0.3140  0.4309  0.4309  0.3378  0.3632  0.3886  0.4436

  free energy =  -0.143170278162E+04  energy without entropy=  -0.143177573696E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4931(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0503: real time    0.0761
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.3743: real time    2.3745
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.4509: real time    2.4773

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1471615E-04  (-0.7596836E-04)
 number of electron     895.9999735 magnetization 
 augmentation part      199.8630517 magnetization 

  free energy =  -0.143170279633E+04  energy without entropy=  -0.143177576739E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5502: real time    0.5504
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0409: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17238.62046-17040.75644-17241.84443  -254.17250  -396.92395  -252.74093
  Hartree  2473.11042  2637.69115  2576.95413  -195.89709  -342.63220  -210.71842
  E(xc)   -3997.94098 -3996.59992 -3993.23243    -1.44832    -0.38278     3.36586
  Local    2479.27159  2116.75319  2369.78061   453.60173   742.90296   461.90345
  n-local -2679.95138 -2679.95138 -2679.95138     0.00000     0.00000     0.00000
  augment  1410.56196  1410.56196  1410.56196     0.00000     0.00000     0.00000
  Kinetic 10520.99054 10517.33583 10512.43840    -2.15939    -4.66966    -6.38460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.20978   -10.59710   -20.92461    -0.07557    -1.70564    -4.57465
  in kB      -5.83188    -7.52774   -14.86397    -0.05368    -1.21162    -3.24964
  external pressure =       -9.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      9.21 kB
  Total+kin.    13.966      11.636       2.038      -1.145      -1.986      -2.173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.70279633 eV

  energy  without entropy=    -1431.77576739  energy(sigma->0) =    -1431.72712002
 
 d Force =-0.2217258E+00[-0.358E+00,-0.856E-01]  d Energy =-0.2219141E+00 0.188E-03
 d Force =-0.1173308E+02[-0.139E+02,-0.955E+01]  d Ewald  =-0.1173379E+02 0.708E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0844: real time    0.1307


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0028
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.702796  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.304109 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5392: real time    0.6258
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36850.22 KBytes
  max/ min on nodes  :       4633.03       4571.44

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7417: real time   16.0894


--------------------------------------- Iteration   4932(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0405: real time    0.0708
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7388: real time    3.7391
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8689: real time    3.9003

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2210555E+00  (-0.5281674E-02)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8729917 magnetization 

  free energy =  -0.143148172615E+04  energy without entropy=  -0.143154850249E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4932(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0709
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6540: real time    3.6543
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0068: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7826: real time    3.8184

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.1015299E-01  (-0.1087262E-01)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8708017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7904
  2.1914  2.1914  2.1316  1.9010  1.7493  1.4397  1.2252  1.2252  0.8823  0.8823
  0.8319  0.8319  0.8008  0.8008  0.6677  0.6677  0.5829  0.4711  0.4711  0.4167
  0.4167  0.2714  0.2714  0.4313  0.4313  0.4890  0.4890  0.2900  0.3944  0.3944
  0.4123  0.4123  0.3522  0.3522  0.3301  0.3542

  free energy =  -0.143149187914E+04  energy without entropy=  -0.143155838393E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4932(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0528: real time    0.0772
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.5036: real time    3.5039
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6501: real time    3.6756

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2883208E-03  (-0.6812264E-03)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8703235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7812
  2.1707  2.1707  2.1564  1.8110  1.8110  1.4555  1.2208  1.2208  0.8902  0.8902
  0.8268  0.8268  0.6719  0.6719  0.7666  0.7666  0.7632  0.4323  0.4323  0.4535
  0.4535  0.3667  0.3667  0.2635  0.2635  0.4872  0.4872  0.4185  0.4185  0.4410
  0.4104  0.4104  0.3445  0.3445  0.3205  0.3569  0.3431

  free energy =  -0.143149216746E+04  energy without entropy=  -0.143155905639E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4932(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0362: real time    0.0727
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4479: real time    2.4482
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5116: real time    2.5487

 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3527652E-04  (-0.7899833E-04)
 number of electron     895.9999723 magnetization 
 augmentation part      199.8703235 magnetization 

  free energy =  -0.143149220274E+04  energy without entropy=  -0.143155913793E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5570: real time    0.5573
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17256.91880-17030.80814-17221.71435  -249.14654  -407.61394  -242.34240
  Hartree  2458.96385  2647.46866  2592.95516  -191.90663  -348.99264  -206.95764
  E(xc)   -3998.18781 -3996.77928 -3993.56433    -1.57876    -0.53490     3.22688
  Local    2512.47531  2097.52347  2334.53219   444.40264   760.61731   448.56948
  n-local -2680.46716 -2680.46716 -2680.46716     0.00000     0.00000     0.00000
  augment  1410.47854  1410.47854  1410.47854     0.00000     0.00000     0.00000
  Kinetic 10522.64338 10518.18339 10513.15650    -2.33586    -5.13805    -6.39024
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.64417   -10.03201   -20.25493    -0.56515    -1.66223    -3.89392
  in kB      -4.71974    -7.12632   -14.38826    -0.40146    -1.18078    -2.76608
  external pressure =       -8.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =      9.88 kB
  Total+kin.    15.072      12.174       2.392      -1.544      -2.143      -2.018


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.49220274 eV

  energy  without entropy=    -1431.55913793  energy(sigma->0) =    -1431.51451447
 
 d Force =-0.2100657E+00[-0.346E+00,-0.738E-01]  d Energy =-0.2105936E+00 0.528E-03
 d Force =-0.1177963E+02[-0.140E+02,-0.961E+01]  d Ewald  =-0.1178009E+02 0.466E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0822: real time    0.1321


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0027
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.492203  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.093515 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5256: real time    0.7006
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4631.62       4571.58

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.7486: real time   16.1933


--------------------------------------- Iteration   4933(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0731
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7004: real time    3.7007
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8284: real time    3.8630

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2077959E+00  (-0.4647051E-02)
 number of electron     895.9999649 magnetization 
 augmentation part      199.8797047 magnetization 

  free energy =  -0.143128437152E+04  energy without entropy=  -0.143134280201E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4933(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0735
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6600: real time    3.6604
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0083: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8283

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8510692E-02  (-0.9354430E-02)
 number of electron     895.9999648 magnetization 
 augmentation part      199.8813904 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7826
  2.1972  2.1972  2.1689  1.8289  1.8289  1.5387  1.2305  1.2305  0.9359  0.9359
  0.8014  0.8014  0.8232  0.8232  0.7606  0.7606  0.5806  0.5806  0.6376  0.4480
  0.4480  0.2551  0.2551  0.4002  0.4002  0.2585  0.4197  0.4197  0.5074  0.5074
  0.4736  0.4736  0.3956  0.3956  0.3280  0.3702  0.3702  0.3513  0.3818

  free energy =  -0.143129288222E+04  energy without entropy=  -0.143135165519E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4933(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0688
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4752: real time    3.4755
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6052: real time    3.6385

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3854853E-03  (-0.5115180E-03)
 number of electron     895.9999648 magnetization 
 augmentation part      199.8794920 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7767
  2.1287  2.1287  2.0580  1.7581  1.5117  1.2847  1.2847  0.9825  0.9825  0.8785
  0.8785  0.8383  0.8383  0.7580  0.5550  0.5550  0.6130  0.6130  0.3910  0.3910
  0.2356  0.4015  0.4015  0.4937  0.4937  0.3671  0.3671  0.2932  0.3226  0.3226
  0.4756  0.4104  0.4104  0.3804  0.3804

  free energy =  -0.143129326770E+04  energy without entropy=  -0.143135194844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4933(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0706
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2780: real time    2.2782
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3416: real time    2.3763

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2852474E-04  (-0.6408266E-04)
 number of electron     895.9999648 magnetization 
 augmentation part      199.8794920 magnetization 

  free energy =  -0.143129329623E+04  energy without entropy=  -0.143135202846E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5719: real time    0.5722
    STRESS:  cpu time    0.2067: real time    0.2067
    FORCOR:  cpu time    0.0631: real time    0.0633
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17276.04389-17020.89495-17200.78349  -243.41969  -417.80082  -231.45320
  Hartree  2444.26525  2657.79332  2608.82323  -187.68349  -355.36526  -202.94842
  E(xc)   -3998.37563 -3996.90761 -3993.88314    -1.70456    -0.67906     3.06566
  Local    2546.98672  2077.61838  2298.55432   434.20469   777.83085   434.47080
  n-local -2680.88827 -2680.88827 -2680.88827     0.00000     0.00000     0.00000
  augment  1410.41770  1410.41770  1410.41770     0.00000     0.00000     0.00000
  Kinetic 10524.08297 10518.97703 10513.83213    -2.42297    -5.59309    -6.40273
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.18662    -9.51588   -19.55899    -1.02601    -1.60738    -3.26790
  in kB      -3.68436    -6.75968   -13.89389    -0.72884    -1.14181    -2.32138
  external pressure =       -8.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     10.51 kB
  Total+kin.    16.076      12.676       2.791      -1.911      -2.296      -1.911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.29329623 eV

  energy  without entropy=    -1431.35202846  energy(sigma->0) =    -1431.31287364
 
 d Force =-0.1979719E+00[-0.335E+00,-0.611E-01]  d Energy =-0.1989065E+00 0.935E-03
 d Force =-0.1171872E+02[-0.139E+02,-0.956E+01]  d Ewald  =-0.1171893E+02 0.206E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.293296  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.894609 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5238: real time    0.5876
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36848.95 KBytes
  max/ min on nodes  :       4633.17       4570.88

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.5357: real time   15.7858


--------------------------------------- Iteration   4934(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0585
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7362: real time    3.7365
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0613: real time    0.0614
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8658: real time    3.8875

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.1961031E+00  (-0.4811946E-02)
 number of electron     895.9999618 magnetization 
 augmentation part      199.8879137 magnetization 

  free energy =  -0.143109716457E+04  energy without entropy=  -0.143114601985E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4934(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0624
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6496: real time    3.6499
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7777: real time    3.8063

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9513004E-02  (-0.1017677E-01)
 number of electron     895.9999618 magnetization 
 augmentation part      199.8869439 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.2610  2.0357  2.0357  1.6798  1.6798  1.2923  1.2923  0.9482  0.9482  1.0588
  1.0588  0.7895  0.7895  0.6850  0.6850  0.7592  0.7592  0.6323  0.4393  0.4393
  0.4918  0.4918  0.2261  0.2595  0.3830  0.3830  0.5007  0.4672  0.4672  0.3529
  0.3529  0.3194  0.3555  0.3555  0.4050  0.4050  0.3898

  free energy =  -0.143110667757E+04  energy without entropy=  -0.143115573163E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4934(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0619
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4417: real time    3.4420
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5807: real time    3.5994

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3792928E-03  (-0.5801676E-03)
 number of electron     895.9999618 magnetization 
 augmentation part      199.8870450 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7799
  2.2623  2.0333  2.0333  1.6730  1.6730  1.2697  1.2697  1.1469  1.1469  0.9340
  0.9340  0.8690  0.8690  0.7646  0.7646  0.7018  0.7018  0.6604  0.5161  0.5161
  0.2304  0.4496  0.4496  0.3802  0.3802  0.2723  0.3171  0.3171  0.3614  0.3614
  0.4295  0.4295  0.3550  0.3769  0.4591  0.4591  0.4536  0.4126

  free energy =  -0.143110705687E+04  energy without entropy=  -0.143115612157E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4934(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0649: real time    0.0993
    SETDIJ:  cpu time    0.0253: real time    0.0287
     EDDAV:  cpu time    2.2858: real time    2.2861
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3777: real time    2.4161

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.3324234E-04  (-0.6412085E-04)
 number of electron     895.9999618 magnetization 
 augmentation part      199.8870450 magnetization 

  free energy =  -0.143110709011E+04  energy without entropy=  -0.143115600638E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5663: real time    0.5668
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17295.86030-17011.08205-17179.22837  -236.99391  -427.31524  -220.31662
  Hartree  2429.17683  2668.05297  2624.82981  -182.98967  -361.70887  -198.73673
  E(xc)   -3998.49926 -3996.98042 -3994.17644    -1.81799    -0.81720     2.88540
  Local    2582.49088  2057.78415  2261.76306   422.83402   794.29925   419.88918
  n-local -2681.22891 -2681.22891 -2681.22891     0.00000     0.00000     0.00000
  augment  1410.40367  1410.40367  1410.40367     0.00000     0.00000     0.00000
  Kinetic 10525.26326 10519.72447 10514.45517    -2.45904    -6.02201    -6.40100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.88529    -8.95760   -18.81348    -1.42658    -1.56408    -2.67977
  in kB      -2.75995    -6.36310   -13.36431    -1.01338    -1.11105    -1.90359
  external pressure =       -7.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     11.13 kB
  Total+kin.    16.944      13.204       3.254      -2.226      -2.457      -1.833


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.10709011 eV

  energy  without entropy=    -1431.15600638  energy(sigma->0) =    -1431.12339553
 
 d Force =-0.1855531E+00[-0.323E+00,-0.483E-01]  d Energy =-0.1862061E+00 0.653E-03
 d Force =-0.1155156E+02[-0.137E+02,-0.940E+01]  d Ewald  =-0.1155151E+02-0.558E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1046


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0024
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.107090  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.708403 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5191: real time    0.5899
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.05 KBytes
  max/ min on nodes  :       4632.19       4572.42

    ORTHCH:  cpu time    0.2607: real time    0.2607
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5433: real time   15.7963


--------------------------------------- Iteration   4935(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0577
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.7529: real time    3.7532
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8791: real time    3.9008

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1801935E+00  (-0.4539296E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.8947417 magnetization 

  free energy =  -0.143092686337E+04  energy without entropy=  -0.143096479457E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4935(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0591: real time    0.0780
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6629: real time    3.6673
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8148: real time    3.8390

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8787825E-02  (-0.9473673E-02)
 number of electron     895.9999711 magnetization 
 augmentation part      199.8920970 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7863
  2.2353  2.1135  2.0736  1.7327  1.4230  1.4230  0.9407  0.9407  0.9901  0.9901
  0.9817  0.7765  0.7765  0.7508  0.7508  0.6498  0.6498  0.5128  0.5128  0.4882
  0.4882  0.2512  0.2713  0.3128  0.3128  0.3775  0.3775  0.4678  0.4678  0.4878
  0.4878  0.3968  0.3968  0.3556  0.3556

  free energy =  -0.143093565120E+04  energy without entropy=  -0.143097377336E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4935(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0476: real time    0.0652
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.3429: real time    3.3432
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.4827: real time    3.5012

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3200368E-03  (-0.5573177E-03)
 number of electron     895.9999711 magnetization 
 augmentation part      199.8933825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7901
  2.2298  2.0782  2.0269  2.0269  1.4238  1.4238  0.9998  0.9998  0.9464  0.9464
  0.9019  0.9019  0.7672  0.7672  0.7306  0.6596  0.6596  0.5539  0.5539  0.5224
  0.5224  0.2354  0.3652  0.3652  0.2719  0.3214  0.3214  0.4711  0.4711  0.4886
  0.4886  0.4388  0.4388  0.3529  0.3712  0.3987

  free energy =  -0.143093597123E+04  energy without entropy=  -0.143097400899E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4935(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0453: real time    0.0623
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.4573: real time    2.4575
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.5285: real time    2.5461

 eigenvalue-minimisations  :  1048
 total energy-change (2. order) : 0.1000990E-04  (-0.8503927E-04)
 number of electron     895.9999711 magnetization 
 augmentation part      199.8933825 magnetization 

  free energy =  -0.143093596122E+04  energy without entropy=  -0.143097396384E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5608: real time    0.5611
    STRESS:  cpu time    0.2079: real time    0.2079
    FORCOR:  cpu time    0.0634: real time    0.0635
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17316.20699-17001.43889-17157.24792  -229.89231  -436.00261  -209.16527
  Hartree  2413.99147  2678.50755  2640.44714  -178.18500  -367.62119  -194.26425
  E(xc)   -3998.57076 -3997.00940 -3994.44865    -1.92989    -0.95555     2.69533
  Local    2618.52211  2037.75845  2224.86596   410.63983   809.40127   404.98440
  n-local -2681.40255 -2681.40255 -2681.40255     0.00000     0.00000     0.00000
  augment  1410.41135  1410.41135  1410.41135     0.00000     0.00000     0.00000
  Kinetic 10526.12281 10520.39138 10514.96199    -2.40005    -6.40259    -6.40152
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.76404    -8.41361   -18.04416    -1.76742    -1.58067    -2.15131
  in kB      -1.96346    -5.97667   -12.81782    -1.25550    -1.12284    -1.52820
  external pressure =       -6.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     11.71 kB
  Total+kin.    17.660      13.717       3.763      -2.491      -2.656      -1.794


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.93596122 eV

  energy  without entropy=    -1430.97396384  energy(sigma->0) =    -1430.94862876
 
 d Force =-0.1708333E+00[-0.307E+00,-0.346E-01]  d Energy =-0.1711289E+00 0.296E-03
 d Force =-0.1127712E+02[-0.134E+02,-0.914E+01]  d Ewald  =-0.1127680E+02-0.322E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1052


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0022
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.935961  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.537274 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5441: real time    0.7138
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36861.47 KBytes
  max/ min on nodes  :       4638.66       4574.95

    ORTHCH:  cpu time    0.2623: real time    0.2623
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6800: real time   16.0052


--------------------------------------- Iteration   4936(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0705
    SETDIJ:  cpu time    0.0251: real time    0.0255
     EDDAV:  cpu time    3.7270: real time    3.7272
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8542: real time    3.8876

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.1632606E+00  (-0.5348975E-02)
 number of electron     895.9999888 magnetization 
 augmentation part      199.8973098 magnetization 

  free energy =  -0.143077271067E+04  energy without entropy=  -0.143079847458E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4936(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0704
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6704: real time    3.6708
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7994: real time    3.8363

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9776499E-02  (-0.1064334E-01)
 number of electron     895.9999888 magnetization 
 augmentation part      199.8953065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7994
  2.2066  2.2066  2.0758  2.0264  1.5514  1.2609  1.2609  1.0977  1.0977  0.9694
  0.9694  0.9928  0.7781  0.7781  0.6940  0.6940  0.6946  0.5926  0.5926  0.5590
  0.5590  0.4657  0.4657  0.2402  0.2678  0.3165  0.3165  0.3733  0.3733  0.5387
  0.5105  0.4112  0.4112  0.4451  0.4451  0.3636  0.3743  0.4000

  free energy =  -0.143078248717E+04  energy without entropy=  -0.143080836558E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4936(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0601
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.5831: real time    3.5834
       DOS:  cpu time    0.0019: real time    0.0025
    CHARGE:  cpu time    0.0584: real time    0.0596
    MIXING:  cpu time    0.0086: real time    0.0088
    --------------------------------------------
      LOOP:  cpu time    3.7212: real time    3.7418

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3468604E-03  (-0.7099892E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.8945760 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8047
  2.2021  2.2021  2.0503  2.0503  1.5215  1.5215  1.5304  1.2470  1.2470  0.9672
  0.9672  0.7914  0.7914  0.6876  0.6876  0.7557  0.6343  0.6343  0.6828  0.5044
  0.5044  0.2252  0.4016  0.4016  0.5136  0.5136  0.5355  0.5355  0.2679  0.3221
  0.3221  0.3677  0.3677  0.4477  0.4477  0.3592  0.3821  0.3821  0.4087

  free energy =  -0.143078283403E+04  energy without entropy=  -0.143080876822E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4936(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0328: real time    0.0758
    SETDIJ:  cpu time    0.0257: real time    0.0269
     EDDAV:  cpu time    2.6935: real time    2.6938
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    2.8203: real time    2.8639

 eigenvalue-minimisations  :  1184
 total energy-change (2. order) :-0.1307242E-04  (-0.1028835E-03)
 number of electron     895.9999888 magnetization 
 augmentation part      199.8950494 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8287
  2.2358  2.2358  2.0389  2.0389  1.7925  1.4544  1.2986  1.2986  1.2393  0.9894
  0.9894  0.7532  0.7532  0.6842  0.6842  0.6862  0.5494  0.5494  0.5685  0.2430
  0.3030  0.3030  0.4143  0.4143  0.3034  0.4054  0.4054  0.4492  0.4492  0.4643
  0.4643  0.3452  0.4053  0.4053  0.3900

  free energy =  -0.143078284711E+04  energy without entropy=  -0.143080889471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4936(   5)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0628
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    1.9553: real time    1.9555
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.0175: real time    2.0462

 eigenvalue-minimisations  :   760
 total energy-change (2. order) : 0.1168068E-05  (-0.2461522E-04)
 number of electron     895.9999888 magnetization 
 augmentation part      199.8950494 magnetization 

  free energy =  -0.143078284594E+04  energy without entropy=  -0.143080887235E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5561: real time    0.5564
    STRESS:  cpu time    0.1976: real time    0.1976
    FORCOR:  cpu time    0.0638: real time    0.0639
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17336.90262-16992.03193-17135.05962  -222.16353  -443.72998  -198.21352
  Hartree  2398.32186  2689.29410  2656.01819  -173.05427  -373.17812  -189.61759
  E(xc)   -3998.61031 -3997.01748 -3994.72350    -2.03186    -1.08075     2.49027
  Local    2655.22991  2017.40914  2187.67827   397.49110   823.10104   389.97690
  n-local -2681.39596 -2681.39596 -2681.39596     0.00000     0.00000     0.00000
  augment  1410.35016  1410.35016  1410.35016     0.00000     0.00000     0.00000
  Kinetic 10526.59736 10520.94985 10515.34799    -2.26805    -6.76348    -6.37104
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.04106    -8.07359   -17.41595    -2.02661    -1.65129    -1.73499
  in kB      -1.44988    -5.73514   -12.37156    -1.43962    -1.17301    -1.23246
  external pressure =       -6.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     12.12 kB
  Total+kin.    18.072      14.081       4.202      -2.692      -2.884      -1.827


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.78284594 eV

  energy  without entropy=    -1430.80887235  energy(sigma->0) =    -1430.79152141
 
 d Force =-0.1526311E+00[-0.288E+00,-0.172E-01]  d Energy =-0.1531153E+00 0.484E-03
 d Force =-0.1090030E+02[-0.130E+02,-0.877E+01]  d Ewald  =-0.1089971E+02-0.584E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0773: real time    0.1005


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.782846  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.384159 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5233: real time    0.5870
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4639.22       4575.09

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   18.1465: real time   18.4352


--------------------------------------- Iteration   4937(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0620
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7517: real time    3.7520
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8768: real time    3.9034

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1421345E+00  (-0.5915541E-02)
 number of electron     896.0000034 magnetization 
 augmentation part      199.8943274 magnetization 

  free energy =  -0.143064071259E+04  energy without entropy=  -0.143065480226E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4937(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6443: real time    3.6446
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0580: real time    0.0582
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7806: real time    3.8000

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9916974E-02  (-0.1093010E-01)
 number of electron     896.0000034 magnetization 
 augmentation part      199.8957268 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8315
  2.2931  2.2931  2.2369  2.0065  1.7886  1.5016  1.3247  1.3247  1.2762  1.0113
  1.0113  0.8424  0.8424  0.6853  0.6853  0.7160  0.5830  0.5830  0.4128  0.4128
  0.2620  0.3008  0.3008  0.4993  0.4993  0.3853  0.3853  0.3073  0.5405  0.4870
  0.4870  0.4707  0.4707  0.3458  0.3880  0.4024  0.4024

  free energy =  -0.143065062957E+04  energy without entropy=  -0.143066470432E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4937(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0605
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4857: real time    3.4860
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.6233: real time    3.6418

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3604006E-03  (-0.6505952E-03)
 number of electron     896.0000034 magnetization 
 augmentation part      199.8960256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8215
  2.2535  2.2535  2.2516  1.9527  1.6897  1.5225  1.3811  1.3811  0.9893  0.9893
  0.9905  0.9905  0.8786  0.8786  0.7156  0.7156  0.5553  0.5553  0.3576  0.3576
  0.2746  0.2746  0.5812  0.5812  0.4116  0.4116  0.2815  0.3851  0.3851  0.3355
  0.5310  0.4924  0.4924  0.4652  0.4652  0.3838  0.4025  0.4025

  free energy =  -0.143065098997E+04  energy without entropy=  -0.143066538065E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4937(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0610
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    2.3765: real time    2.3767
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.4389: real time    2.4657

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1673511E-04  (-0.7676749E-04)
 number of electron     896.0000034 magnetization 
 augmentation part      199.8960256 magnetization 

  free energy =  -0.143065100670E+04  energy without entropy=  -0.143066528860E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5530: real time    0.5534
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0077: real time    0.0078
    OFIELD:  cpu time    0.0003: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17357.74592-16982.92703-17112.89504  -213.87809  -450.39322  -187.65099
  Hartree  2382.45991  2699.81365  2671.17878  -167.80853  -378.42269  -184.75537
  E(xc)   -3998.58956 -3996.96856 -3994.97053    -2.12283    -1.19811     2.27740
  Local    2692.12187  1997.50281  2150.77605   383.71101   835.33174   375.05679
  n-local -2681.34190 -2681.34190 -2681.34190     0.00000     0.00000     0.00000
  augment  1410.31403  1410.31403  1410.31403     0.00000     0.00000     0.00000
  Kinetic 10526.81977 10521.47192 10515.75161    -2.09561    -7.10019    -6.31970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.59328    -7.76656   -16.81849    -2.19405    -1.78248    -1.39188
  in kB      -1.13180    -5.51704   -11.94715    -1.55856    -1.26620    -0.98873
  external pressure =       -6.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =     12.44 kB
  Total+kin.    18.268      14.414       4.648      -2.826      -3.142      -1.896


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.65100670 eV

  energy  without entropy=    -1430.66528860  energy(sigma->0) =    -1430.65576733
 
 d Force =-0.1314065E+00[-0.266E+00, 0.341E-02]  d Energy =-0.1318392E+00 0.433E-03
 d Force =-0.1042702E+02[-0.126E+02,-0.830E+01]  d Ewald  =-0.1042620E+02-0.824E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0787: real time    0.1012


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0017
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.651007  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.252319 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5223: real time    0.5842
    FEWALD:  cpu time    0.0088: real time    0.0091

 real space projection operators:
  total allocation   :      36867.80 KBytes
  max/ min on nodes  :       4640.48       4579.73

    ORTHCH:  cpu time    0.2585: real time    0.2585
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.6437: real time   15.8681


--------------------------------------- Iteration   4938(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0593
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7417: real time    3.7421
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8670: real time    3.8911

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.1166489E+00  (-0.5359434E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.8950272 magnetization 

  free energy =  -0.143053434108E+04  energy without entropy=  -0.143053727616E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4938(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6691: real time    3.6695
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7976: real time    3.8252

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8732198E-02  (-0.9441384E-02)
 number of electron     896.0000033 magnetization 
 augmentation part      199.8949825 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8319
  2.2734  2.2574  2.2574  1.8334  1.6904  1.6904  1.3299  1.3299  0.9857  0.9857
  0.8699  0.8699  0.7396  0.7396  0.8230  0.7683  0.5707  0.5707  0.4294  0.4294
  0.2733  0.2733  0.2531  0.5059  0.4360  0.4360  0.3958  0.3958  0.4317  0.4317
  0.3279  0.3279  0.3431  0.4359  0.4058

  free energy =  -0.143054307328E+04  energy without entropy=  -0.143054616508E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4938(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0342: real time    0.0578
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5164: real time    3.5167
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6431: real time    3.6681

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.3439455E-03  (-0.5213502E-03)
 number of electron     896.0000033 magnetization 
 augmentation part      199.8950484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8349
  2.3934  2.2359  2.2359  1.8393  1.6890  1.6890  1.5006  1.0249  1.0249  1.1019
  1.1019  0.8540  0.8540  0.7696  0.7696  0.7588  0.5744  0.5744  0.4146  0.4146
  0.4843  0.4843  0.2755  0.2755  0.5204  0.2511  0.4363  0.4363  0.3834  0.3834
  0.3098  0.3350  0.4189  0.4189  0.3914  0.4291

  free energy =  -0.143054341722E+04  energy without entropy=  -0.143054638172E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4938(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0615
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    2.2335: real time    2.2338
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2964: real time    2.3241

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.1850571E-04  (-0.5506886E-04)
 number of electron     896.0000033 magnetization 
 augmentation part      199.8950484 magnetization 

  free energy =  -0.143054343573E+04  energy without entropy=  -0.143054648520E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5548: real time    0.5551
    STRESS:  cpu time    0.1987: real time    0.1988
    FORCOR:  cpu time    0.0638: real time    0.0640
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17378.52585-16974.18873-17090.99089  -205.12744  -455.92029  -177.63462
  Hartree  2366.75084  2710.63733  2686.15451  -162.41714  -382.86283  -180.06444
  E(xc)   -3998.52531 -3996.87787 -3995.18137    -2.20510    -1.30583     2.05524
  Local    2728.81298  1977.66407  2114.33629   369.37951   845.46876   360.73738
  n-local -2681.17237 -2681.17237 -2681.17237     0.00000     0.00000     0.00000
  augment  1410.29415  1410.29415  1410.29415     0.00000     0.00000     0.00000
  Kinetic 10526.74253 10521.86254 10515.98206    -1.89928    -7.41307    -6.19358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.25451    -7.41236   -16.20909    -2.26945    -2.03327    -1.10002
  in kB      -0.89115    -5.26543   -11.51426    -1.61212    -1.44435    -0.78141
  external pressure =       -5.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.76 kB
  Total+kin.    18.368      14.773       5.129      -2.893      -3.468      -1.981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.54343573 eV

  energy  without entropy=    -1430.54648520  energy(sigma->0) =    -1430.54445222
 
 d Force =-0.1069980E+00[-0.241E+00, 0.269E-01]  d Energy =-0.1075710E+00 0.573E-03
 d Force =-0.9863571E+01[-0.120E+02,-0.775E+01]  d Ewald  =-0.9862537E+01-0.103E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.1028


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0014
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.543436  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.144748 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5255: real time    0.5834
    FEWALD:  cpu time    0.0089: real time    0.0091

 real space projection operators:
  total allocation   :      36874.97 KBytes
  max/ min on nodes  :       4641.05       4579.88

    ORTHCH:  cpu time    0.2537: real time    0.2538
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.5346: real time   15.7633


--------------------------------------- Iteration   4939(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0367: real time    0.0571
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7358: real time    3.7361
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8608: real time    3.8827

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.8785765E-01  (-0.4243350E-02)
 number of electron     895.9999905 magnetization 
 augmentation part      199.8934337 magnetization 

  free energy =  -0.143045555957E+04  energy without entropy=  -0.143044846846E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4939(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0616
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6813: real time    3.6816
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8185: real time    3.8378

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7379930E-02  (-0.7959533E-02)
 number of electron     895.9999905 magnetization 
 augmentation part      199.8944533 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8343
  2.3726  2.2202  2.2202  1.8292  1.6826  1.6826  1.5876  0.9945  0.9945  1.1581
  1.1581  1.1159  1.1159  0.7697  0.7697  0.7676  0.5639  0.5639  0.6146  0.6146
  0.4227  0.4227  0.2338  0.2748  0.2748  0.4266  0.4266  0.4844  0.4844  0.3238
  0.3238  0.3847  0.3847  0.3589  0.4205  0.4205  0.4351  0.4066

  free energy =  -0.143046293950E+04  energy without entropy=  -0.143045600554E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4939(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0615
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3385: real time    3.3388
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4765: real time    3.4954

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2749645E-03  (-0.4448261E-03)
 number of electron     895.9999905 magnetization 
 augmentation part      199.8933830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8294
  2.3799  2.2371  2.2371  1.8159  1.6970  1.6970  1.4458  1.2251  1.2251  0.9901
  0.9901  1.0822  1.0822  0.7964  0.7964  0.7673  0.6846  0.6846  0.5677  0.5677
  0.4249  0.4249  0.2330  0.2768  0.2768  0.4301  0.4301  0.4568  0.4568  0.3265
  0.3265  0.4881  0.4028  0.4028  0.4119  0.4119  0.4333  0.3675  0.3946

  free energy =  -0.143046321447E+04  energy without entropy=  -0.143045633092E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4939(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0600
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    2.1948: real time    2.1949
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2568: real time    2.2833

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2389676E-04  (-0.5129920E-04)
 number of electron     895.9999905 magnetization 
 augmentation part      199.8933830 magnetization 

  free energy =  -0.143046323837E+04  energy without entropy=  -0.143045624425E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5612: real time    0.5613
    STRESS:  cpu time    0.1989: real time    0.1989
    FORCOR:  cpu time    0.0631: real time    0.0634
    FORHAR:  cpu time    0.0408: real time    0.0410
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0020
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17399.02355-16965.88101-17069.58382  -196.02077  -460.27295  -168.28817
  Hartree  2351.24358  2721.13135  2700.28075  -157.03532  -386.78827  -175.40355
  E(xc)   -3998.41572 -3996.74136 -3995.35602    -2.27344    -1.39545     1.83017
  Local    2764.90142  1958.44991  2079.18197   354.76456   853.82694   347.01282
  n-local -2680.95406 -2680.95406 -2680.95406     0.00000     0.00000     0.00000
  augment  1410.27899  1410.27899  1410.27899     0.00000     0.00000     0.00000
  Kinetic 10526.44295 10522.11920 10516.14776    -1.70117    -7.72236    -6.02717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.15786    -7.22845   -15.63591    -2.26614    -2.35209    -0.87590
  in kB      -0.82250    -5.13479   -11.10710    -1.60977    -1.67083    -0.62220
  external pressure =       -5.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     12.97 kB
  Total+kin.    18.282      15.004       5.610      -2.905      -3.821      -2.086


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.46323837 eV

  energy  without entropy=    -1430.45624425  energy(sigma->0) =    -1430.46090700
 
 d Force =-0.7977348E-01[-0.213E+00, 0.538E-01]  d Energy =-0.8019736E-01 0.424E-03
 d Force =-0.9218243E+01[-0.113E+02,-0.711E+01]  d Ewald  =-0.9217033E+01-0.121E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.1130


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.463238  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.064551 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5267: real time    0.5813
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36859.50 KBytes
  max/ min on nodes  :       4638.09       4578.05

    ORTHCH:  cpu time    0.2550: real time    0.2550
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.3493: real time   15.5638


--------------------------------------- Iteration   4940(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0598
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7137: real time    3.7140
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8444: real time    3.8670

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.5696579E-01  (-0.4185389E-02)
 number of electron     895.9999804 magnetization 
 augmentation part      199.8909229 magnetization 

  free energy =  -0.143040624868E+04  energy without entropy=  -0.143039013256E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4940(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0619
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6384: real time    3.6388
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0069: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7781: real time    3.7969

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6991375E-02  (-0.7690213E-02)
 number of electron     895.9999804 magnetization 
 augmentation part      199.8875416 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8141
  2.4880  2.1875  2.1875  1.8045  1.5282  1.5282  1.3371  0.9422  0.9422  1.0422
  1.0422  1.0174  0.8148  0.8148  0.7659  0.7659  0.5561  0.5561  0.4476  0.4476
  0.2294  0.5354  0.3117  0.3117  0.4854  0.4854  0.3995  0.3995  0.2927  0.2927
  0.4708  0.3567  0.3567  0.3893  0.3893  0.3850

  free energy =  -0.143041324005E+04  energy without entropy=  -0.143039710923E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4940(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0596
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.3723: real time    3.3729
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0601: real time    0.0603
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5108: real time    3.5273

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2464467E-03  (-0.4396215E-03)
 number of electron     895.9999804 magnetization 
 augmentation part      199.8880378 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8147
  2.4648  2.1802  2.1802  1.8048  1.5887  1.5887  1.3285  0.9915  0.9915  1.0601
  1.0601  1.0315  0.8520  0.8520  0.6967  0.6967  0.6130  0.6130  0.5501  0.5501
  0.4169  0.4169  0.2455  0.3520  0.3520  0.4882  0.4882  0.4940  0.2950  0.2950
  0.3348  0.3348  0.3695  0.3695  0.4071  0.4071  0.3837

  free energy =  -0.143041348650E+04  energy without entropy=  -0.143039742131E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4940(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0650
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2486: real time    2.2488
       DOS:  cpu time    0.0019: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3204: real time    2.3418

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2813415E-04  (-0.4921898E-04)
 number of electron     895.9999804 magnetization 
 augmentation part      199.8880378 magnetization 

  free energy =  -0.143041351463E+04  energy without entropy=  -0.143039743414E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5602: real time    0.5604
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0636: real time    0.0637
    FORHAR:  cpu time    0.0434: real time    0.0435
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17419.02410-16958.06718-17048.90355  -186.67797  -463.44969  -159.69992
  Hartree  2336.02392  2730.94899  2713.84035  -151.38148  -390.03954  -170.66413
  E(xc)   -3998.27753 -3996.56883 -3995.50334    -2.32160    -1.46856     1.60545
  Local    2800.00249  1940.29130  2045.07092   339.77040   860.19030   333.86583
  n-local -2680.68885 -2680.68885 -2680.68885     0.00000     0.00000     0.00000
  augment  1410.23263  1410.23263  1410.23263     0.00000     0.00000     0.00000
  Kinetic 10525.96607 10522.25138 10516.25043    -1.52437    -8.01670    -5.78960
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.39685    -7.23203   -15.33288    -2.13502    -2.78420    -0.68237
  in kB      -0.99226    -5.13733   -10.89184    -1.51663    -1.97778    -0.48473
  external pressure =       -5.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =     12.99 kB
  Total+kin.    17.945      15.094       5.920      -2.829      -4.229      -2.180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.41351463 eV

  energy  without entropy=    -1430.39743414  energy(sigma->0) =    -1430.40815447
 
 d Force =-0.4955150E-01[-0.182E+00, 0.830E-01]  d Energy =-0.4972373E-01 0.172E-03
 d Force =-0.8494576E+01[-0.106E+02,-0.639E+01]  d Ewald  =-0.8493242E+01-0.133E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0820: real time    0.1004


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0006
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.413515  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.014827 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5296: real time    0.5816
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36859.08 KBytes
  max/ min on nodes  :       4637.25       4580.44

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.001
     LOOP+:  cpu time   15.4088: real time   15.5911


--------------------------------------- Iteration   4941(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0679
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7056: real time    3.7064
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8357: real time    3.8665

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2295150E-01  (-0.3688475E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8808377 magnetization 

  free energy =  -0.143039053499E+04  energy without entropy=  -0.143036580400E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4941(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0622
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6390: real time    3.6396
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.7992

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6238313E-02  (-0.6879529E-02)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8813459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8165
  2.4738  2.1788  2.1788  1.7999  1.6174  1.6174  1.5098  1.1034  1.1034  1.0668
  1.0668  0.9606  0.9606  0.7192  0.7192  0.7938  0.7938  0.1682  0.6070  0.6070
  0.4697  0.4697  0.4877  0.4877  0.3076  0.3076  0.3902  0.3902  0.3231  0.3231
  0.3297  0.5190  0.3944  0.3944  0.4755  0.4331  0.4331  0.4302  0.4302

  free energy =  -0.143039677331E+04  energy without entropy=  -0.143037253430E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4941(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0599
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4086: real time    3.4090
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0614: real time    0.0616
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5471: real time    3.5652

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.2582437E-03  (-0.3964456E-03)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8826585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8186
  2.3855  2.3030  1.9251  1.9251  1.6110  1.2697  1.2697  1.0960  1.0960  1.0264
  1.0264  0.9209  0.9209  0.9084  0.5872  0.5872  0.6592  0.4950  0.4950  0.1955
  0.5211  0.5211  0.3990  0.3990  0.3274  0.3274  0.4503  0.4503  0.3373  0.3373
  0.3804  0.3804  0.3300  0.3930  0.3930

  free energy =  -0.143039703155E+04  energy without entropy=  -0.143037261185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4941(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0600
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.2161: real time    2.2164
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2811: real time    2.3038

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3168976E-04  (-0.5419330E-04)
 number of electron     895.9999863 magnetization 
 augmentation part      199.8826585 magnetization 

  free energy =  -0.143039706324E+04  energy without entropy=  -0.143037278310E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5600: real time    0.5602
    STRESS:  cpu time    0.2003: real time    0.2004
    FORCOR:  cpu time    0.0643: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0415
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17438.31978-16950.81114-17029.16397  -177.22521  -465.48319  -151.92205
  Hartree  2321.18309  2741.00550  2726.83318  -145.80036  -392.38335  -165.92570
  E(xc)   -3998.10485 -3996.35089 -3995.60906    -2.35175    -1.52234     1.38490
  Local    2834.08540  1922.52742  2012.54396   324.85773   864.34924   321.41162
  n-local -2680.38717 -2680.38717 -2680.38717     0.00000     0.00000     0.00000
  augment  1410.19777  1410.19777  1410.19777     0.00000     0.00000     0.00000
  Kinetic 10525.29710 10522.14897 10516.22544    -1.39352    -8.29451    -5.49079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -1.67991    -7.30101   -14.99133    -1.91312    -3.33415    -0.54203
  in kB      -1.19334    -5.18633   -10.64921    -1.35900    -2.36844    -0.38503
  external pressure =       -5.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     12.99 kB
  Total+kin.    17.568      15.130       6.276      -2.692      -4.693      -2.274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.39706324 eV

  energy  without entropy=    -1430.37278310  energy(sigma->0) =    -1430.38896986
 
 d Force =-0.1599604E-01[-0.148E+00, 0.116E+00]  d Energy =-0.1645139E-01 0.455E-03
 d Force =-0.7701479E+01[-0.980E+01,-0.560E+01]  d Ewald  =-0.7700049E+01-0.143E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.397063  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1390.998376 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5343: real time    0.5897
    FEWALD:  cpu time    0.0079: real time    0.0079

 real space projection operators:
  total allocation   :      36861.61 KBytes
  max/ min on nodes  :       4638.80       4582.12

    ORTHCH:  cpu time    0.2540: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.001
     LOOP+:  cpu time   15.3842: real time   15.5919


--------------------------------------- Iteration   4942(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0389: real time    0.0607
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.7002: real time    3.7036
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0621: real time    0.0624
    MIXING:  cpu time    0.0024: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8307: real time    3.8569

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1182609E-01  (-0.4486200E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.8769863 magnetization 

  free energy =  -0.143040885764E+04  energy without entropy=  -0.143037703682E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4942(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0601
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6493: real time    3.6496
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0623: real time    0.0624
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7895: real time    3.8062

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7041416E-02  (-0.7653549E-02)
 number of electron     895.9999981 magnetization 
 augmentation part      199.8744261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8149
  2.3499  2.3063  1.8591  1.8591  1.4862  1.4862  1.2815  1.0979  1.0979  1.0870
  1.0870  1.0278  1.0278  0.9349  0.7019  0.7019  0.5368  0.5368  0.1836  0.5671
  0.5671  0.4092  0.4092  0.5267  0.3189  0.3189  0.4651  0.4651  0.3764  0.3764
  0.4561  0.3679  0.3679  0.3975  0.3975  0.3386  0.3777

  free energy =  -0.143041589905E+04  energy without entropy=  -0.143038423095E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4942(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0617
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.2407: real time    3.2411
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0603: real time    0.0618
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.3804: real time    3.3998

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.3095157E-03  (-0.4172087E-03)
 number of electron     895.9999981 magnetization 
 augmentation part      199.8746451 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8114
  2.3414  2.2988  1.8643  1.8643  1.4438  1.3736  1.3736  1.1098  1.1098  1.1583
  1.1583  1.0214  1.0214  0.7875  0.7875  0.9237  0.5376  0.5376  0.4923  0.4923
  0.1857  0.3214  0.3214  0.5580  0.5580  0.3481  0.3481  0.3706  0.3706  0.5194
  0.4674  0.4674  0.3553  0.3553  0.3378  0.3987  0.3987  0.4551

  free energy =  -0.143041620857E+04  energy without entropy=  -0.143038427394E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4942(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0336: real time    0.0711
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.1598: real time    2.1601
       DOS:  cpu time    0.0021: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    2.2209: real time    2.2593

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2882325E-04  (-0.4691889E-04)
 number of electron     895.9999981 magnetization 
 augmentation part      199.8746451 magnetization 

  free energy =  -0.143041623739E+04  energy without entropy=  -0.143038433805E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0585: real time    0.0585
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5534: real time    0.5537
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17456.71603-16944.17647-17010.55611  -167.79139  -466.43647  -144.97565
  Hartree  2307.21115  2749.98536  2738.88057  -140.25633  -394.21682  -161.26616
  E(xc)   -3997.89685 -3996.09023 -3995.67096    -2.36554    -1.55812     1.17176
  Local    2866.29931  1906.38977  1981.94670   310.10943   866.78470   309.78166
  n-local -2680.05098 -2680.05098 -2680.05098     0.00000     0.00000     0.00000
  augment  1410.15413  1410.15413  1410.15413     0.00000     0.00000     0.00000
  Kinetic 10524.48711 10521.88578 10516.17969    -1.31462    -8.52092    -5.11503
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.14365    -7.53412   -14.74845    -1.61845    -3.94763    -0.40342
  in kB      -1.52276    -5.35193   -10.47668    -1.14968    -2.80423    -0.28657
  external pressure =       -5.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     12.89 kB
  Total+kin.    17.056      15.044       6.578      -2.506      -5.173      -2.325


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.41623739 eV

  energy  without entropy=    -1430.38433805  energy(sigma->0) =    -1430.40560428
 
 d Force = 0.1968528E-01[-0.112E+00, 0.151E+00]  d Energy = 0.1917415E-01 0.511E-03
 d Force =-0.6847360E+01[-0.894E+01,-0.475E+01]  d Ewald  =-0.6845913E+01-0.145E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0833: real time    0.1164


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.416237  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.017550 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5326: real time    0.5831
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36857.11 KBytes
  max/ min on nodes  :       4640.20       4580.72

    ORTHCH:  cpu time    0.2559: real time    0.2559
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.1696: real time   15.3866


--------------------------------------- Iteration   4943(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0573
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6995: real time    3.7000
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8294: real time    3.8494

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4886211E-01  (-0.4669811E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8667324 magnetization 

  free energy =  -0.143046507067E+04  energy without entropy=  -0.143042640881E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4943(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0609
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6524: real time    3.6528
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0630: real time    0.0630
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7935: real time    3.8110

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7545797E-02  (-0.8190942E-02)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8680093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8044
  2.3120  2.2236  1.5938  1.5938  1.4475  1.3692  1.2516  1.2516  1.1669  1.1669
  1.0743  0.9445  0.7941  0.7941  0.5840  0.5840  0.6343  0.6343  0.4455  0.4455
  0.3976  0.3976  0.5529  0.2968  0.3103  0.3103  0.4031  0.4031  0.3641  0.3641
  0.3711  0.3711  0.4416  0.4416  0.4173

  free energy =  -0.143047261647E+04  energy without entropy=  -0.143043401728E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4943(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0595
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3568: real time    3.3571
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0068: real time    0.0069
    --------------------------------------------
      LOOP:  cpu time    3.4966: real time    3.5127

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3540976E-03  (-0.4700849E-03)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8670185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8043
  2.3119  2.1839  1.6603  1.6603  1.7110  1.3423  1.2416  1.2416  1.1767  1.1767
  1.0003  1.0003  0.7375  0.7375  0.6372  0.6372  0.6200  0.6200  0.4428  0.4428
  0.6093  0.4024  0.4024  0.4290  0.4290  0.3219  0.3219  0.2966  0.3861  0.3861
  0.3367  0.3367  0.4770  0.4335  0.4017  0.4017

  free energy =  -0.143047297057E+04  energy without entropy=  -0.143043434356E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4943(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0619
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.2110: real time    2.2112
       DOS:  cpu time    0.0021: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    2.2755: real time    2.3015

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2465234E-04  (-0.5412998E-04)
 number of electron     896.0000065 magnetization 
 augmentation part      199.8670185 magnetization 

  free energy =  -0.143047299522E+04  energy without entropy=  -0.143043446301E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5637: real time    0.5638
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0649: real time    0.0650
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17474.03543-16938.22984-16993.24616  -158.50250  -466.39968  -138.85466
  Hartree  2293.53149  2758.86747  2750.07879  -134.64522  -395.37413  -156.62631
  E(xc)   -3997.65130 -3995.77999 -3995.68440    -2.35221    -1.56982     0.96943
  Local    2897.14228  1891.03578  1953.39328   295.56983   867.44674   298.86429
  n-local -2679.71456 -2679.71456 -2679.71456     0.00000     0.00000     0.00000
  augment  1410.12201  1410.12201  1410.12201     0.00000     0.00000     0.00000
  Kinetic 10523.53613 10521.40319 10516.09445    -1.34231    -8.72242    -4.65364
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -2.70087    -7.92741   -14.58807    -1.27240    -4.61932    -0.30089
  in kB      -1.91858    -5.63130   -10.36276    -0.90386    -3.28137    -0.21374
  external pressure =       -5.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     12.71 kB
  Total+kin.    16.473      14.838       6.832      -2.288      -5.663      -2.354


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.47299522 eV

  energy  without entropy=    -1430.43446301  energy(sigma->0) =    -1430.46015115
 
 d Force = 0.5716835E-01[-0.737E-01, 0.188E+00]  d Energy = 0.5675783E-01 0.411E-03
 d Force =-0.5938473E+01[-0.803E+01,-0.385E+01]  d Ewald  =-0.5937036E+01-0.144E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1014


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9993
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.472995  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.074308 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5305: real time    0.5864
    FEWALD:  cpu time    0.0080: real time    0.0080

 real space projection operators:
  total allocation   :      36856.41 KBytes
  max/ min on nodes  :       4639.92       4580.58

    ORTHCH:  cpu time    0.2522: real time    0.2523
 Prediction of Wavefunctions ALPHA= 1.996 BETA=-1.000
     LOOP+:  cpu time   15.3358: real time   15.5328


--------------------------------------- Iteration   4944(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0678
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.6694: real time    3.6698
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0611
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7988: real time    3.8293

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.8990906E-01  (-0.4157365E-02)
 number of electron     896.0000112 magnetization 
 augmentation part      199.8597901 magnetization 

  free energy =  -0.143056287963E+04  energy without entropy=  -0.143051880773E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4944(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0601
    SETDIJ:  cpu time    0.0248: real time    0.0248
     EDDAV:  cpu time    3.6521: real time    3.6525
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0598: real time    0.0601
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7816: real time    3.8102

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6621701E-02  (-0.7209232E-02)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8570295 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8025
  2.3520  2.1970  1.7337  1.6616  1.6616  1.3570  1.2540  1.2540  1.1570  1.1570
  0.9594  0.9594  0.9579  0.9579  0.7213  0.7213  0.5940  0.5940  0.6278  0.6278
  0.4495  0.4495  0.3214  0.3214  0.3920  0.3920  0.2968  0.2968  0.4310  0.4310
  0.3521  0.3521  0.3930  0.3930  0.4424  0.4424  0.4246  0.4088

  free energy =  -0.143056950133E+04  energy without entropy=  -0.143052577191E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4944(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0520: real time    0.0822
    SETDIJ:  cpu time    0.0248: real time    0.0253
     EDDAV:  cpu time    3.2965: real time    3.2969
       DOS:  cpu time    0.0021: real time    0.0032
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4429: real time    3.4739

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2915437E-03  (-0.3962979E-03)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8565687 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8008
  2.3352  2.1937  1.7181  1.7181  1.6727  1.3643  1.2715  1.2715  1.1249  1.1249
  1.0720  1.0720  0.9686  0.9686  0.7216  0.7216  0.6040  0.6040  0.6340  0.6340
  0.4758  0.4758  0.4344  0.4344  0.3155  0.3155  0.3562  0.3562  0.3004  0.3984
  0.3984  0.3550  0.3550  0.4019  0.4019  0.4449  0.4387  0.3946  0.3841

  free energy =  -0.143056979288E+04  energy without entropy=  -0.143052597850E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4944(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0399: real time    0.0666
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.1514: real time    2.1517
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2191: real time    2.2464

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.3781971E-04  (-0.4759121E-04)
 number of electron     896.0000113 magnetization 
 augmentation part      199.8565687 magnetization 

  free energy =  -0.143056983070E+04  energy without entropy=  -0.143052602554E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5612: real time    0.5615
    STRESS:  cpu time    0.2029: real time    0.2029
    FORCOR:  cpu time    0.0645: real time    0.0645
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17490.12548-16933.04017-16977.36650  -149.47831  -465.48036  -133.53152
  Hartree  2280.40399  2767.03008  2760.29847  -129.14024  -395.90623  -152.07345
  E(xc)   -3997.38563 -3995.43877 -3995.65921    -2.31519    -1.55893     0.78791
  Local    2926.11481  1877.06330  1927.03642   281.57098   866.50008   288.75564
  n-local -2679.36975 -2679.36975 -2679.36975     0.00000     0.00000     0.00000
  augment  1410.05631  1410.05631  1410.05631     0.00000     0.00000     0.00000
  Kinetic 10522.42693 10520.70661 10515.96483    -1.48179    -8.88275    -4.11880
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -3.51030    -8.62387   -14.67093    -0.84455    -5.32819    -0.18022
  in kB      -2.49357    -6.12604   -10.42162    -0.59993    -3.78492    -0.12802
  external pressure =       -6.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     12.35 kB
  Total+kin.    15.708      14.412       6.921      -2.016      -6.150      -2.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.56983070 eV

  energy  without entropy=    -1430.52602554  energy(sigma->0) =    -1430.55522898
 
 d Force = 0.9710134E-01[-0.329E-01, 0.227E+00]  d Energy = 0.9683548E-01 0.266E-03
 d Force =-0.4980205E+01[-0.706E+01,-0.290E+01]  d Ewald  =-0.4978844E+01-0.136E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0983


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.569831  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.171143 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5337: real time    0.5890
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4640.34       4579.59

    ORTHCH:  cpu time    0.2558: real time    0.2558
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-1.000
     LOOP+:  cpu time   15.2064: real time   15.4432


--------------------------------------- Iteration   4945(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0566
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6717: real time    3.6723
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8023: real time    3.8213

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1318432E+00  (-0.4256964E-02)
 number of electron     896.0000159 magnetization 
 augmentation part      199.8456128 magnetization 

  free energy =  -0.143070163609E+04  energy without entropy=  -0.143065450678E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4945(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0587
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6355: real time    3.6360
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7743: real time    3.7908

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6849990E-02  (-0.7464152E-02)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8444563 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8081
  2.2655  2.2343  1.8858  1.5819  1.5819  1.3651  1.3651  1.2831  1.0537  1.0537
  1.0379  0.7994  0.7994  0.8122  0.8122  0.5801  0.5801  0.5986  0.5234  0.5234
  0.4227  0.4227  0.4725  0.4725  0.3394  0.3394  0.5046  0.4020  0.4020  0.3189
  0.3189  0.3526  0.3526  0.3921  0.4215  0.4215

  free energy =  -0.143070848609E+04  energy without entropy=  -0.143066161294E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4945(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0593
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.3842: real time    3.3846
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0616: real time    0.0616
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5150: real time    3.5403

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2834039E-03  (-0.4498002E-03)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8446051 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8046
  2.2876  2.2359  1.8897  1.5937  1.5937  1.4217  1.4217  1.2361  1.0445  1.0445
  0.9728  0.9728  0.8243  0.8243  0.5817  0.5817  0.7581  0.5177  0.5177  0.5925
  0.5925  0.4348  0.4348  0.3817  0.3817  0.4248  0.4248  0.3839  0.3839  0.2904
  0.3423  0.3423  0.3373  0.4607  0.3822  0.4288  0.4288

  free energy =  -0.143070876949E+04  energy without entropy=  -0.143066189544E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4945(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0609
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    2.1889: real time    2.1892
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2595: real time    2.2770

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.1355251E-04  (-0.5292490E-04)
 number of electron     896.0000160 magnetization 
 augmentation part      199.8446051 magnetization 

  free energy =  -0.143070878304E+04  energy without entropy=  -0.143066186102E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0583: real time    0.0584
    FORLOC:  cpu time    0.0372: real time    0.0372
    FORNL :  cpu time    0.5613: real time    0.5614
    STRESS:  cpu time    0.1974: real time    0.1974
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0402: real time    0.0402
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17504.85889-16928.67843-16963.01441  -140.83166  -463.79778  -128.96083
  Hartree  2268.48957  2774.05969  2769.43899  -123.82089  -395.71785  -147.30501
  E(xc)   -3997.09397 -3995.05874 -3995.59320    -2.25479    -1.52540     0.62605
  Local    2952.51151  1865.03407  1903.15373   268.24130   864.00481   279.01990
  n-local -2678.97881 -2678.97881 -2678.97881     0.00000     0.00000     0.00000
  augment  1409.97859  1409.97859  1409.97859     0.00000     0.00000     0.00000
  Kinetic 10521.20093 10519.77993 10515.81251    -1.73160    -9.01114    -3.47474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -4.38255    -9.49518   -14.83407    -0.39763    -6.04735    -0.09464
  in kB      -3.11318    -6.74498   -10.53750    -0.28246    -4.29579    -0.06723
  external pressure =       -6.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     11.91 kB
  Total+kin.    14.900      13.857       6.959      -1.733      -6.616      -2.256


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.70878304 eV

  energy  without entropy=    -1430.66186102  energy(sigma->0) =    -1430.69314237
 
 d Force = 0.1392881E+00[ 0.103E-01, 0.268E+00]  d Energy = 0.1389523E+00 0.336E-03
 d Force =-0.3981615E+01[-0.606E+01,-0.190E+01]  d Ewald  =-0.3980347E+01-0.127E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0972


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9982
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.708783  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.310096 eV

  maximum distance moved by ions :      0.18E-02

    WAVPRE:  cpu time    0.5339: real time    0.5888
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36854.86 KBytes
  max/ min on nodes  :       4637.53       4577.06

    ORTHCH:  cpu time    0.2563: real time    0.2563
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.3007: real time   15.4847


--------------------------------------- Iteration   4946(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0599
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6731: real time    3.6735
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8021: real time    3.8255

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.1761846E+00  (-0.3902909E-02)
 number of electron     896.0000253 magnetization 
 augmentation part      199.8334455 magnetization 

  free energy =  -0.143088495413E+04  energy without entropy=  -0.143083722001E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4946(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0590
    SETDIJ:  cpu time    0.0255: real time    0.0260
     EDDAV:  cpu time    3.6364: real time    3.6369
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0614: real time    0.0615
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7765: real time    3.7932

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6166421E-02  (-0.6773903E-02)
 number of electron     896.0000252 magnetization 
 augmentation part      199.8321629 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8040
  2.3118  2.2157  2.0814  1.7060  1.7060  1.3734  1.3734  1.0502  1.0502  1.1229
  1.1063  0.9224  0.9224  0.8223  0.8223  0.6179  0.6179  0.4769  0.4769  0.6260
  0.6260  0.5240  0.5240  0.3547  0.3547  0.3699  0.3699  0.5548  0.2821  0.3175
  0.3872  0.3872  0.4354  0.4354  0.4407  0.4191  0.4191  0.3665  0.3847

  free energy =  -0.143089112055E+04  energy without entropy=  -0.143084344247E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4946(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0606
    SETDIJ:  cpu time    0.0254: real time    0.0254
     EDDAV:  cpu time    3.3195: real time    3.3199
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.4582: real time    3.4764

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2910519E-03  (-0.3744647E-03)
 number of electron     896.0000252 magnetization 
 augmentation part      199.8326547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8042
  2.2453  2.2453  1.9514  1.9514  1.6753  1.2062  1.1683  1.1683  1.0862  1.0862
  0.9396  0.9396  0.7235  0.7235  0.5667  0.5667  0.4578  0.4578  0.5570  0.4767
  0.4767  0.5084  0.5084  0.4493  0.4493  0.2580  0.3419  0.3419  0.3654  0.3654
  0.3084  0.3964  0.3964  0.3944  0.3944

  free energy =  -0.143089141160E+04  energy without entropy=  -0.143084382064E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4946(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0596
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1231: real time    2.1233
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1964: real time    2.2103

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.2499983E-05  (-0.4552085E-04)
 number of electron     896.0000252 magnetization 
 augmentation part      199.8326547 magnetization 

  free energy =  -0.143089141410E+04  energy without entropy=  -0.143084380159E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5610: real time    0.5610
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0646: real time    0.0648
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0066: real time    0.0066
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17518.13482-16925.21864-16950.24991  -132.66866  -461.47412  -125.08348
  Hartree  2257.58990  2780.33424  2777.50594  -118.77822  -395.10486  -142.63473
  E(xc)   -3996.77587 -3994.64419 -3995.48599    -2.17189    -1.47008     0.48725
  Local    2976.49965  1854.69616  1881.89706   255.80817   860.40243   269.99155
  n-local -2678.60090 -2678.60090 -2678.60090     0.00000     0.00000     0.00000
  augment  1409.90309  1409.90309  1409.90309     0.00000     0.00000     0.00000
  Kinetic 10519.82315 10518.61379 10515.58580    -2.08778    -9.08705    -2.73474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -5.32727   -10.54792   -15.07638     0.10163    -6.73367     0.02585
  in kB      -3.78427    -7.49280   -10.70963     0.07219    -4.78332     0.01836
  external pressure =       -7.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     11.39 kB
  Total+kin.    14.042      13.169       6.944      -1.414      -7.034      -2.112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1430.89141410 eV

  energy  without entropy=    -1430.84380159  energy(sigma->0) =    -1430.87554326
 
 d Force = 0.1829436E+00[ 0.544E-01, 0.311E+00]  d Energy = 0.1826311E+00 0.313E-03
 d Force =-0.2949689E+01[-0.502E+01,-0.876E+00]  d Ewald  =-0.2948551E+01-0.114E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0985


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9977
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1430.891414  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.492727 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5262: real time    0.5857
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36857.95 KBytes
  max/ min on nodes  :       4639.36       4575.80

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.999
     LOOP+:  cpu time   15.1795: real time   15.3590


--------------------------------------- Iteration   4947(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0391: real time    0.0583
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6748: real time    3.6752
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0605: real time    0.0606
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8047: real time    3.8253

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.2195784E+00  (-0.4165490E-02)
 number of electron     896.0000379 magnetization 
 augmentation part      199.8215243 magnetization 

  free energy =  -0.143111099003E+04  energy without entropy=  -0.143106472375E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4947(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0364: real time    0.0616
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6473: real time    3.6477
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0613
    MIXING:  cpu time    0.0071: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.7787: real time    3.8045

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6864831E-02  (-0.7411123E-02)
 number of electron     896.0000379 magnetization 
 augmentation part      199.8191667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8053
  2.2607  2.1844  1.8890  1.8669  1.8669  1.2079  1.1155  1.1155  1.1241  1.1241
  1.0089  1.0089  0.8770  0.8770  0.6736  0.6736  0.4591  0.4591  0.4973  0.4973
  0.5460  0.5460  0.5419  0.3685  0.3685  0.3048  0.3048  0.4609  0.4609  0.4112
  0.4112  0.3679  0.3679  0.3424  0.4037  0.4037  0.3985

  free energy =  -0.143111785486E+04  energy without entropy=  -0.143107184219E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4947(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0604
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    3.2826: real time    3.2830
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0631: real time    0.0631
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.4248: real time    3.4423

 eigenvalue-minimisations  :  1528
 total energy-change (2. order) :-0.2967947E-03  (-0.4223989E-03)
 number of electron     896.0000378 magnetization 
 augmentation part      199.8188894 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8011
  2.2593  2.1863  2.0719  1.8197  1.8197  1.1382  1.1382  1.1957  1.1382  1.1382
  1.0137  1.0137  0.9074  0.9074  0.6854  0.6854  0.4800  0.4800  0.4994  0.4994
  0.3894  0.3894  0.5494  0.5494  0.5413  0.3734  0.3734  0.2892  0.2892  0.4439
  0.4439  0.3702  0.3702  0.4328  0.4328  0.3667  0.3667  0.3946

  free energy =  -0.143111815166E+04  energy without entropy=  -0.143107220844E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4947(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0638
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1850: real time    2.1852
       DOS:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2479: real time    2.2770

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1511042E-04  (-0.4964601E-04)
 number of electron     896.0000378 magnetization 
 augmentation part      199.8188894 magnetization 

  free energy =  -0.143111816677E+04  energy without entropy=  -0.143107220998E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5641: real time    0.5643
    STRESS:  cpu time    0.2057: real time    0.2057
    FORCOR:  cpu time    0.0663: real time    0.0664
    FORHAR:  cpu time    0.0405: real time    0.0406
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17529.87750-16922.73615-16939.09963  -125.08657  -458.62683  -121.83391
  Hartree  2247.71828  2785.85642  2784.81544  -113.90259  -393.88773  -138.07935
  E(xc)   -3996.43296 -3994.19451 -3995.33363    -2.07053    -1.39616     0.36953
  Local    2998.02122  1846.16923  1863.01179   244.16012   855.62401   261.55251
  n-local -2678.21499 -2678.21499 -2678.21499     0.00000     0.00000     0.00000
  augment  1409.83277  1409.83277  1409.83277     0.00000     0.00000     0.00000
  Kinetic 10518.34010 10517.20128 10515.27956    -2.51812    -9.11153    -1.87687
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -6.24456   -11.71742   -15.34017     0.58231    -7.39824     0.13192
  in kB      -4.43587    -8.32356   -10.89701     0.41365    -5.25540     0.09371
  external pressure =       -7.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =     10.84 kB
  Total+kin.    13.208      12.394       6.915      -1.109      -7.414      -1.925


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.11816677 eV

  energy  without entropy=    -1431.07220998  energy(sigma->0) =    -1431.10284784
 
 d Force = 0.2271731E+00[ 0.991E-01, 0.355E+00]  d Energy = 0.2267527E+00 0.420E-03
 d Force =-0.1891170E+01[-0.396E+01, 0.178E+00]  d Ewald  =-0.1890192E+01-0.978E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.0999


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9971
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.118167  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.719479 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5291: real time    0.6040
    FEWALD:  cpu time    0.0083: real time    0.0083

 real space projection operators:
  total allocation   :      36852.05 KBytes
  max/ min on nodes  :       4641.89       4572.42

    ORTHCH:  cpu time    0.2542: real time    0.2542
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.2119: real time   15.4325


--------------------------------------- Iteration   4948(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7000: real time    3.7005
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0615: real time    0.0615
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8299: real time    3.8548

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2629285E+00  (-0.5190808E-02)
 number of electron     896.0000423 magnetization 
 augmentation part      199.8076074 magnetization 

  free energy =  -0.143138108013E+04  energy without entropy=  -0.143133931175E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4948(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0483: real time    0.0657
    SETDIJ:  cpu time    0.0249: real time    0.0249
     EDDAV:  cpu time    3.6073: real time    3.6077
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0615: real time    0.0616
    MIXING:  cpu time    0.0074: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7515: real time    3.7696

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7656058E-02  (-0.8277657E-02)
 number of electron     896.0000423 magnetization 
 augmentation part      199.8042496 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7999
  2.1465  2.0721  2.0721  1.6487  1.6487  1.1337  1.1337  1.2148  1.0229  1.0229
  1.1148  1.0807  0.6854  0.6854  0.5782  0.5782  0.5948  0.5948  0.4799  0.4799
  0.4392  0.4392  0.3700  0.3700  0.5511  0.4646  0.4646  0.2977  0.3529  0.3529
  0.3472  0.4078  0.4078  0.3711  0.3711

  free energy =  -0.143138873619E+04  energy without entropy=  -0.143134671901E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4948(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0586
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.4669: real time    3.4674
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0619: real time    0.0622
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.6061: real time    3.6226

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.3624072E-03  (-0.4923192E-03)
 number of electron     896.0000423 magnetization 
 augmentation part      199.8044354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8067
  2.2640  2.0885  2.0885  1.6607  1.6607  1.2040  1.2040  1.2303  1.0480  1.0480
  1.0854  1.0854  0.6860  0.6860  0.6821  0.6821  0.5741  0.5741  0.4719  0.4719
  0.5747  0.3763  0.3763  0.4234  0.4234  0.3281  0.3281  0.2905  0.5061  0.5061
  0.4332  0.4332  0.3460  0.3858  0.4074  0.4074

  free energy =  -0.143138909860E+04  energy without entropy=  -0.143134728670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4948(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0605
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    2.2492: real time    2.2494
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3115: real time    2.3379

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1325346E-04  (-0.6436512E-04)
 number of electron     896.0000423 magnetization 
 augmentation part      199.8044354 magnetization 

  free energy =  -0.143138911185E+04  energy without entropy=  -0.143134713674E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5611: real time    0.5612
    STRESS:  cpu time    0.2018: real time    0.2018
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0067: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17540.03694-16921.30426-16929.56032  -118.17527  -455.36403  -119.14396
  Hartree  2239.17417  2790.03778  2790.81519  -109.07955  -392.47668  -133.34474
  E(xc)   -3996.07275 -3993.71723 -3995.13778    -1.95626    -1.30726     0.27752
  Local    3016.50856  1839.94458  1846.90078   233.21763   850.24037   253.35405
  n-local -2677.87550 -2677.87550 -2677.87550     0.00000     0.00000     0.00000
  augment  1409.74032  1409.74032  1409.74032     0.00000     0.00000     0.00000
  Kinetic 10516.84919 10515.65414 10514.92318    -2.99278    -9.06788    -0.92570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -7.34443   -13.15165   -15.82560     1.01376    -7.97548     0.21716
  in kB      -5.21718    -9.34238   -11.24185     0.72014    -5.66544     0.15426
  external pressure =       -8.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =     10.13 kB
  Total+kin.    12.251      11.425       6.727      -0.838      -7.714      -1.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.38911185 eV

  energy  without entropy=    -1431.34713674  energy(sigma->0) =    -1431.37512015
 
 d Force = 0.2713428E+00[ 0.143E+00, 0.399E+00]  d Energy = 0.2709451E+00 0.398E-03
 d Force =-0.8128507E+00[-0.288E+01, 0.125E+01]  d Ewald  =-0.8120448E+00-0.806E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9966
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.389112  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1391.990424 eV

  maximum distance moved by ions :      0.19E-02

    WAVPRE:  cpu time    0.5288: real time    0.5864
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36845.30 KBytes
  max/ min on nodes  :       4639.78       4570.17

    ORTHCH:  cpu time    0.2547: real time    0.2547
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.998
     LOOP+:  cpu time   15.4448: real time   15.6442


--------------------------------------- Iteration   4949(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0574
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.7831: real time    3.7835
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0620: real time    0.0620
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9127: real time    3.9329

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.3045244E+00  (-0.5761719E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.7907140 magnetization 

  free energy =  -0.143169362296E+04  energy without entropy=  -0.143165769916E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4949(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0592
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6225: real time    3.6230
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0611: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7619: real time    3.7782

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9350435E-02  (-0.9978185E-02)
 number of electron     896.0000306 magnetization 
 augmentation part      199.7876017 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8084
  2.2393  2.1591  2.1591  1.7412  1.4985  1.3516  1.3516  1.1019  1.1019  1.1250
  1.1250  1.1059  0.7982  0.7982  0.7050  0.7050  0.5719  0.5719  0.5373  0.5373
  0.4545  0.4545  0.5628  0.5628  0.3695  0.3695  0.4805  0.4805  0.3029  0.3029
  0.3718  0.3718  0.3616  0.3616  0.4549  0.3669  0.4141  0.3906

  free energy =  -0.143170297340E+04  energy without entropy=  -0.143166738348E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4949(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0602
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4339: real time    3.4343
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5731: real time    3.5909

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.4182682E-03  (-0.5810575E-03)
 number of electron     896.0000306 magnetization 
 augmentation part      199.7890569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8022
  2.2682  2.1666  2.1666  1.7403  1.4766  1.4766  1.3828  1.1155  1.1155  1.0637
  1.0637  1.1090  0.8268  0.8268  0.7431  0.7431  0.5611  0.5611  0.4569  0.4569
  0.5453  0.5453  0.3702  0.3702  0.5598  0.4668  0.4668  0.5268  0.3905  0.3905
  0.3029  0.3029  0.4821  0.3610  0.3610  0.3537  0.3715  0.3994  0.3994

  free energy =  -0.143170339167E+04  energy without entropy=  -0.143166769312E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4949(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0400: real time    0.0599
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    2.2252: real time    2.2255
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2919: real time    2.3127

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3539810E-04  (-0.6360686E-04)
 number of electron     896.0000306 magnetization 
 augmentation part      199.7890569 magnetization 

  free energy =  -0.143170342706E+04  energy without entropy=  -0.143166789506E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0366: real time    0.0366
    FORNL :  cpu time    0.5669: real time    0.5671
    STRESS:  cpu time    0.2004: real time    0.2005
    FORCOR:  cpu time    0.0645: real time    0.0646
    FORHAR:  cpu time    0.0411: real time    0.0411
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17548.58298-16920.99145-16921.60184  -112.01643  -451.77943  -116.94406
  Hartree  2231.52788  2793.15866  2795.68248  -104.45596  -390.63806  -128.43012
  E(xc)   -3995.70018 -3993.21642 -3994.90325    -1.82675    -1.20161     0.21627
  Local    3032.40867  1835.86780  1833.38711   223.21307   844.15455   245.32179
  n-local -2677.56402 -2677.56402 -2677.56402     0.00000     0.00000     0.00000
  augment  1409.63240  1409.63240  1409.63240     0.00000     0.00000     0.00000
  Kinetic 10515.36631 10513.93723 10514.46518    -3.46953    -8.95378     0.09979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -8.54339   -14.80728   -16.53341     1.44440    -8.41833     0.26367
  in kB      -6.06887   -10.51847   -11.74465     1.02604    -5.98003     0.18730
  external pressure =       -9.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =      9.30 kB
  Total+kin.    11.232      10.292       6.380      -0.564      -7.908      -1.448


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1431.70342706 eV

  energy  without entropy=    -1431.66789506  energy(sigma->0) =    -1431.69158306
 
 d Force = 0.3147398E+00[ 0.187E+00, 0.442E+00]  d Energy = 0.3143152E+00 0.425E-03
 d Force = 0.2738649E+00[-0.179E+01, 0.233E+01]  d Ewald  = 0.2744907E+00-0.626E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0810: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9960
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1431.703427  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.304740 eV

  maximum distance moved by ions :      0.20E-02

    WAVPRE:  cpu time    0.5280: real time    0.5785
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36851.48 KBytes
  max/ min on nodes  :       4641.05       4573.27

    ORTHCH:  cpu time    0.2545: real time    0.2546
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.997
     LOOP+:  cpu time   15.4954: real time   15.6732


--------------------------------------- Iteration   4950(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0583
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.7639: real time    3.7642
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0608: real time    0.0609
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8934: real time    3.9143

 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.3469639E+00  (-0.5472921E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7758065 magnetization 

  free energy =  -0.143205035553E+04  energy without entropy=  -0.143202380195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4950(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0597
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6381: real time    3.6384
       DOS:  cpu time    0.0021: real time    0.0026
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0067: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.7675: real time    3.7938

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.8961720E-02  (-0.9666849E-02)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7740435 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7974
  2.3760  2.2391  1.6024  1.6024  1.5904  1.3485  1.3485  1.2597  1.2597  0.9490
  0.9490  0.7850  0.7850  0.6001  0.6001  0.7733  0.6102  0.6102  0.5004  0.5004
  0.4139  0.4139  0.4585  0.4585  0.5078  0.5078  0.2843  0.3870  0.3870  0.3240
  0.3240  0.3593  0.3593  0.4287  0.4287  0.3757

  free energy =  -0.143205931725E+04  energy without entropy=  -0.143203291883E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4950(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0395: real time    0.0671
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.4307: real time    3.4311
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0613: real time    0.0613
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5661: real time    3.5941

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3992486E-03  (-0.5768479E-03)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7740355 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7927
  2.4101  2.2362  1.5889  1.5729  1.5729  1.4149  1.4149  1.2099  1.2099  0.9817
  0.9817  0.8299  0.8299  0.5970  0.5970  0.7433  0.5478  0.5478  0.5873  0.5873
  0.4182  0.4182  0.4622  0.4622  0.5140  0.4475  0.4475  0.3158  0.3158  0.3134
  0.3916  0.3916  0.3497  0.3497  0.3716  0.4562  0.4427

  free energy =  -0.143205971650E+04  energy without entropy=  -0.143203305003E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4950(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0579
    SETDIJ:  cpu time    0.0257: real time    0.0257
     EDDAV:  cpu time    2.2841: real time    2.2844
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3541: real time    2.3704

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.3216498E-04  (-0.6478216E-04)
 number of electron     896.0000128 magnetization 
 augmentation part      199.7740355 magnetization 

  free energy =  -0.143205974866E+04  energy without entropy=  -0.143203307701E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5635: real time    0.5637
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0648: real time    0.0649
    FORHAR:  cpu time    0.0401: real time    0.0401
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17555.50295-16921.85800-16915.17330  -106.68443  -447.94915  -115.16594
  Hartree  2225.25597  2795.10090  2799.75555  -100.38452  -388.65506  -123.47247
  E(xc)   -3995.30892 -3992.68681 -3994.62101    -1.68696    -1.08858     0.18328
  Local    3045.34419  1834.25359  1822.27070   214.53020   837.74326   237.54385
  n-local -2677.33402 -2677.33402 -2677.33402     0.00000     0.00000     0.00000
  augment  1409.54042  1409.54042  1409.54042     0.00000     0.00000     0.00000
  Kinetic 10513.93883 10512.08300 10513.90213    -3.90430    -8.75113     1.17449
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -9.69795   -16.53241   -17.29101     1.86999    -8.70065     0.26321
  in kB      -6.88902   -11.74393   -12.28281     1.32836    -6.18058     0.18697
  external pressure =      -10.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =      8.45 kB
  Total+kin.    10.256       9.100       5.995      -0.289      -7.980      -1.183


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.05974866 eV

  energy  without entropy=    -1432.03307701  energy(sigma->0) =    -1432.05085811
 
 d Force = 0.3568251E+00[ 0.229E+00, 0.484E+00]  d Energy = 0.3563216E+00 0.504E-03
 d Force = 0.1357913E+01[-0.699E+00, 0.341E+01]  d Ewald  = 0.1358346E+01-0.433E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9955
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.059749  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1392.661061 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5332: real time    0.5858
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36858.80 KBytes
  max/ min on nodes  :       4643.86       4574.53

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.5410: real time   15.7380


--------------------------------------- Iteration   4951(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0583
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7380: real time    3.7383
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8638: real time    3.8863

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3868003E+00  (-0.6166490E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7628782 magnetization 

  free energy =  -0.143244651684E+04  energy without entropy=  -0.143243131521E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4951(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0605
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6569: real time    3.6572
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7942: real time    3.8121

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9203054E-02  (-0.9877457E-02)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7584260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.3977  2.2398  1.6458  1.6458  1.5444  1.5444  1.4274  1.0516  1.0516  1.1270
  1.1270  0.6116  0.6116  0.7618  0.7618  0.7966  0.7966  0.6615  0.6615  0.4963
  0.4963  0.6099  0.6099  0.4110  0.4110  0.2446  0.4311  0.4311  0.5062  0.3622
  0.3622  0.3861  0.3861  0.4288  0.4288  0.3253  0.3523  0.3804  0.3804

  free energy =  -0.143245571990E+04  energy without entropy=  -0.143244061680E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4951(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0424: real time    0.0585
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.3908: real time    3.3911
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.5285: real time    3.5454

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4420803E-03  (-0.5665609E-03)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7591798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7937
  2.2784  2.2017  1.8395  1.5157  1.5157  1.3076  1.3076  1.0560  1.0560  0.9561
  0.9421  0.9421  0.6390  0.6390  0.7392  0.7392  0.5098  0.5098  0.5905  0.5905
  0.4798  0.4798  0.4058  0.4058  0.3770  0.3770  0.2874  0.3100  0.3784  0.3784
  0.4695  0.4453  0.3448  0.3663  0.3970

  free energy =  -0.143245616198E+04  energy without entropy=  -0.143244117771E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4951(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0612
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.2725: real time    2.2728
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3360: real time    2.3622

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4244008E-04  (-0.6657167E-04)
 number of electron     896.0000022 magnetization 
 augmentation part      199.7591798 magnetization 

  free energy =  -0.143245620442E+04  energy without entropy=  -0.143244122056E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0393: real time    0.0393
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.2004: real time    0.2004
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17560.79864-16923.95376-16910.20815  -102.24836  -443.93031  -113.74529
  Hartree  2220.29604  2795.85690  2802.73322   -96.51436  -386.42643  -118.48918
  E(xc)   -3994.91211 -3992.14616 -3994.29801    -1.54450    -0.96806     0.18192
  Local    3055.23391  1835.04461  1813.70401   206.78441   830.94028   229.99722
  n-local -2677.15288 -2677.15288 -2677.15288     0.00000     0.00000     0.00000
  augment  1409.44228  1409.44228  1409.44228     0.00000     0.00000     0.00000
  Kinetic 10512.58362 10510.08334 10513.16854    -4.25034    -8.47255     2.24249
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -10.93926   -18.45714   -18.24247     2.22685    -8.85707     0.18717
  in kB      -7.77079   -13.11118   -12.95869     1.58186    -6.29169     0.13295
  external pressure =      -11.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      7.48 kB
  Total+kin.     9.231       7.755       5.469      -0.053      -7.962      -0.929


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.45620442 eV

  energy  without entropy=    -1432.44122056  energy(sigma->0) =    -1432.45120980
 
 d Force = 0.3969335E+00[ 0.269E+00, 0.525E+00]  d Energy = 0.3964558E+00 0.478E-03
 d Force = 0.2426188E+01[ 0.371E+00, 0.448E+01]  d Ewald  = 0.2426472E+01-0.285E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.1001


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9950
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.456204  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.057517 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5292: real time    0.6081
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36853.03 KBytes
  max/ min on nodes  :       4641.33       4576.08

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.996
     LOOP+:  cpu time   15.4668: real time   15.6876


--------------------------------------- Iteration   4952(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0568
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.8260: real time    3.8264
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0583
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9523: real time    3.9734

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4239158E+00  (-0.6581067E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7461298 magnetization 

  free energy =  -0.143288007781E+04  energy without entropy=  -0.143287908560E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4952(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0415: real time    0.0582
    SETDIJ:  cpu time    0.0260: real time    0.0261
     EDDAV:  cpu time    3.6676: real time    3.6680
       DOS:  cpu time    0.0023: real time    0.0026
    CHARGE:  cpu time    0.0599: real time    0.0601
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.8050: real time    3.8228

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.9420754E-02  (-0.9987229E-02)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7418181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7954
  2.2078  2.2078  1.7058  1.7058  1.5179  1.5179  1.1822  1.1822  1.1368  1.1368
  0.9019  0.9019  0.8289  0.8289  0.6746  0.6746  0.4927  0.4927  0.5901  0.5901
  0.5269  0.5269  0.3906  0.3906  0.4956  0.4956  0.4511  0.4511  0.2834  0.3781
  0.3781  0.3178  0.3178  0.3664  0.3664  0.3908  0.4262

  free energy =  -0.143288949857E+04  energy without entropy=  -0.143288850865E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4952(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0608
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.4116: real time    3.4118
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5481: real time    3.5672

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.3848592E-03  (-0.5790421E-03)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7421621 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.2223  2.2223  1.6018  1.6018  1.5995  1.5995  1.2302  1.2302  1.1532  1.1532
  0.9630  0.9630  0.8287  0.8287  0.6663  0.6663  0.4791  0.4791  0.5707  0.5707
  0.6221  0.6221  0.3958  0.3958  0.4989  0.4989  0.2544  0.4029  0.4029  0.4469
  0.4469  0.3921  0.3921  0.3250  0.3453  0.3453  0.3675  0.3817

  free energy =  -0.143288988342E+04  energy without entropy=  -0.143288888306E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4952(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0635
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3439: real time    2.3442
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4162: real time    2.4358

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3177571E-04  (-0.7126474E-04)
 number of electron     896.0000075 magnetization 
 augmentation part      199.7421621 magnetization 

  free energy =  -0.143288991520E+04  energy without entropy=  -0.143288888025E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0568: real time    0.0568
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5555: real time    0.5557
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0633: real time    0.0634
    FORHAR:  cpu time    0.0406: real time    0.0408
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17564.47905-16927.31229-16906.63192   -98.76852  -439.76131  -112.62249
  Hartree  2216.74016  2795.03506  2804.60400   -92.97958  -384.21308  -113.48650
  E(xc)   -3994.51604 -3991.60042 -3993.94157    -1.39916    -0.84245     0.21099
  Local    3061.94419  1838.67484  1807.59184   200.18144   824.10366   222.62196
  n-local -2676.97122 -2676.97122 -2676.97122     0.00000     0.00000     0.00000
  augment  1409.33024  1409.33024  1409.33024     0.00000     0.00000     0.00000
  Kinetic 10511.27147 10507.94933 10512.27879    -4.48444    -8.12354     3.27231
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -12.31174   -20.52595   -19.37132     2.54974    -8.83672    -0.00373
  in kB      -8.74574   -14.58077   -13.76058     1.81123    -6.27724    -0.00265
  external pressure =      -12.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =      6.41 kB
  Total+kin.     8.127       6.296       4.813       0.169      -7.822      -0.718


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1432.88991520 eV

  energy  without entropy=    -1432.88888025  energy(sigma->0) =    -1432.88957022
 
 d Force = 0.4339990E+00[ 0.306E+00, 0.562E+00]  d Energy = 0.4337108E+00 0.288E-03
 d Force = 0.3462954E+01[ 0.141E+01, 0.552E+01]  d Ewald  = 0.3463103E+01-0.149E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0986


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9945
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1432.889915  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.491228 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5304: real time    0.5860
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36852.19 KBytes
  max/ min on nodes  :       4637.53       4576.22

    ORTHCH:  cpu time    0.2560: real time    0.2560
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.995
     LOOP+:  cpu time   15.6502: real time   15.8509


--------------------------------------- Iteration   4953(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0378: real time    0.0571
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.8278: real time    3.8281
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9545: real time    3.9750

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.4562531E+00  (-0.7556889E-02)
 number of electron     896.0000238 magnetization 
 augmentation part      199.7271725 magnetization 

  free energy =  -0.143334613649E+04  energy without entropy=  -0.143336040511E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4953(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0601
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6688: real time    3.6691
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8041: real time    3.8227

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.1046837E-01  (-0.1104561E-01)
 number of electron     896.0000238 magnetization 
 augmentation part      199.7242564 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7877
  2.1797  2.0258  1.8572  1.8572  1.6337  1.3988  1.3988  0.9797  0.9797  0.8908
  0.8908  0.8992  0.6259  0.6259  0.6726  0.6726  0.4638  0.4638  0.6460  0.5090
  0.5090  0.4265  0.4265  0.2577  0.2746  0.5163  0.4065  0.4065  0.3250  0.4287
  0.3862  0.3862  0.3707  0.3886  0.3886

  free energy =  -0.143335660486E+04  energy without entropy=  -0.143337078601E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4953(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0596
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.3770: real time    3.3773
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.5135: real time    3.5303

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.4884225E-03  (-0.5956455E-03)
 number of electron     896.0000238 magnetization 
 augmentation part      199.7254332 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7882
  2.1855  2.1046  1.8865  1.8865  1.5200  1.5200  1.1711  1.1711  0.9609  0.9609
  0.9022  0.9022  0.6356  0.6356  0.7687  0.7687  0.4443  0.4443  0.5924  0.5924
  0.4642  0.4642  0.2577  0.2577  0.4460  0.4460  0.4083  0.4083  0.4731  0.3267
  0.3997  0.3997  0.3698  0.3798  0.3798  0.4405

  free energy =  -0.143335709328E+04  energy without entropy=  -0.143337126584E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4953(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0628
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.3793: real time    2.3795
       DOS:  cpu time    0.0019: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    2.4487: real time    2.4730

 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.4069505E-04  (-0.6970727E-04)
 number of electron     896.0000238 magnetization 
 augmentation part      199.7254332 magnetization 

  free energy =  -0.143335713398E+04  energy without entropy=  -0.143337123096E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5630: real time    0.5633
    STRESS:  cpu time    0.1977: real time    0.1977
    FORCOR:  cpu time    0.0643: real time    0.0649
    FORHAR:  cpu time    0.0412: real time    0.0414
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17566.55861-16931.94973-16904.36855   -96.29572  -435.46251  -111.74241
  Hartree  2214.36150  2793.00878  2805.70626   -89.72253  -381.68829  -108.27922
  E(xc)   -3994.11329 -3991.04638 -3993.54462    -1.25082    -0.71244     0.27778
  Local    3065.73624  1844.79353  1803.52921   194.64233   816.94351   215.23449
  n-local -2676.81865 -2676.81865 -2676.81865     0.00000     0.00000     0.00000
  augment  1409.22623  1409.22623  1409.22623     0.00000     0.00000     0.00000
  Kinetic 10510.07357 10505.75526 10511.29026    -4.58501    -7.70887     4.20906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -13.72448   -22.66243   -20.61134     2.78826    -8.62861    -0.30031
  in kB      -9.74930   -16.09844   -14.64143     1.98066    -6.12940    -0.21332
  external pressure =      -13.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =      5.29 kB
  Total+kin.     7.013       4.773       4.073       0.345      -7.558      -0.548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.35713398 eV

  energy  without entropy=    -1433.37123096  energy(sigma->0) =    -1433.36183297
 
 d Force = 0.4674786E+00[ 0.339E+00, 0.596E+00]  d Energy = 0.4672188E+00 0.260E-03
 d Force = 0.4453462E+01[ 0.239E+01, 0.651E+01]  d Ewald  = 0.4453539E+01-0.768E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1255


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9941
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0032

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.357134  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1393.958447 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5336: real time    0.6328
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4633.45       4578.89

    ORTHCH:  cpu time    0.2604: real time    0.2604
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.6763: real time   15.9524


--------------------------------------- Iteration   4954(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0601
    SETDIJ:  cpu time    0.0261: real time    0.0272
     EDDAV:  cpu time    3.7438: real time    3.7460
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8716: real time    3.8982

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.4853017E+00  (-0.7655868E-02)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7115030 magnetization 

  free energy =  -0.143384239494E+04  energy without entropy=  -0.143387095392E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4954(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0440: real time    0.0615
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    3.6409: real time    3.6413
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7792: real time    3.7981

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.1039213E-01  (-0.1106756E-01)
 number of electron     896.0000438 magnetization 
 augmentation part      199.7085040 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7892
  2.1699  2.1235  1.9664  1.9664  1.5763  1.5763  1.1928  1.1928  0.9926  0.9926
  0.9130  0.9130  0.8425  0.8425  0.6762  0.6762  0.4614  0.4614  0.6050  0.6050
  0.5057  0.5057  0.4089  0.4089  0.2635  0.2635  0.4088  0.4088  0.5051  0.5051
  0.3357  0.3357  0.3567  0.3641  0.4035  0.4035  0.4238  0.4374

  free energy =  -0.143385278707E+04  energy without entropy=  -0.143388150446E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4954(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0606
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.4352: real time    3.4356
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5708: real time    3.5899

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.4856459E-03  (-0.6203472E-03)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7083354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1657  2.1258  1.9711  1.9711  1.5997  1.5997  1.2127  1.2127  1.0188  1.0188
  0.9045  0.9045  0.8443  0.8443  0.6966  0.6966  0.4821  0.4821  0.5977  0.5977
  0.5248  0.5248  0.4223  0.4223  0.4233  0.4233  0.2814  0.2814  0.4614  0.4614
  0.3354  0.3354  0.4033  0.4033  0.3392  0.3643  0.3643  0.4641  0.4386

  free energy =  -0.143385327272E+04  energy without entropy=  -0.143388194624E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4954(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3666: real time    2.3668
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.4286: real time    2.4563

 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.4597297E-04  (-0.7065128E-04)
 number of electron     896.0000437 magnetization 
 augmentation part      199.7083354 magnetization 

  free energy =  -0.143385331869E+04  energy without entropy=  -0.143388201409E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5565: real time    0.5569
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17567.05040-16937.86109-16903.34407   -94.86854  -431.03962  -111.05467
  Hartree  2213.58330  2789.45620  2805.86678   -86.93922  -379.19811  -103.13687
  E(xc)   -3993.70377 -3990.49541 -3993.11641    -1.09674    -0.58440     0.37845
  Local    3066.25250  1853.74937  1801.68835   190.47028   809.81780   208.08018
  n-local -2676.67490 -2676.67490 -2676.67490     0.00000     0.00000     0.00000
  augment  1409.13546  1409.13546  1409.13546     0.00000     0.00000     0.00000
  Kinetic 10508.88270 10503.48358 10510.16563    -4.55528    -7.22699     5.04116
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -15.20659   -24.83827   -21.91063     3.01050    -8.23132    -0.69174
  in kB     -10.80213   -17.64407   -15.56440     2.13853    -5.84718    -0.49138
  external pressure =      -14.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =      4.12 kB
  Total+kin.     5.868       3.206       3.285       0.527      -7.170      -0.419


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1433.85331869 eV

  energy  without entropy=    -1433.88201409  energy(sigma->0) =    -1433.86288382
 
 d Force = 0.4965025E+00[ 0.367E+00, 0.626E+00]  d Energy = 0.4961847E+00 0.318E-03
 d Force = 0.5378617E+01[ 0.331E+01, 0.744E+01]  d Ewald  = 0.5378650E+01-0.322E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0790: real time    0.0960


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9937
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1433.853319  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.454631 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5228: real time    0.5807
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36853.17 KBytes
  max/ min on nodes  :       4636.83       4580.44

    ORTHCH:  cpu time    0.2530: real time    0.2530
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.5694: real time   15.7839


--------------------------------------- Iteration   4955(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0593
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7578: real time    3.7582
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8855: real time    3.9078

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.5123469E+00  (-0.3731854E-02)
 number of electron     896.0000581 magnetization 
 augmentation part      199.6958227 magnetization 

  free energy =  -0.143436561962E+04  energy without entropy=  -0.143440626620E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4955(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0619
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.6543: real time    3.6546
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.7827: real time    3.8104

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7290530E-02  (-0.7848803E-02)
 number of electron     896.0000581 magnetization 
 augmentation part      199.6918693 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7657
  2.2201  2.0593  1.9411  1.9411  1.5840  1.1466  1.1142  1.1142  1.0016  1.0016
  0.9159  0.7557  0.7557  0.6007  0.6007  0.5184  0.5184  0.5565  0.5565  0.4649
  0.4649  0.5453  0.4041  0.4041  0.2774  0.2774  0.4456  0.4263  0.4263  0.3994
  0.3994  0.3152  0.3626  0.3626  0.3429  0.3429

  free energy =  -0.143437291015E+04  energy without entropy=  -0.143441357135E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4955(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0621
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.3821: real time    3.3824
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0071: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5105: real time    3.5394

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.2935749E-03  (-0.4229787E-03)
 number of electron     896.0000580 magnetization 
 augmentation part      199.6921982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7649
  2.2165  2.0342  1.9517  1.9517  1.5933  1.0947  1.0947  1.0606  1.0606  1.0288
  0.9102  0.6882  0.6882  0.7463  0.7463  0.6127  0.6127  0.4581  0.4581  0.4927
  0.4927  0.5722  0.5722  0.3890  0.3890  0.2780  0.2780  0.4383  0.4383  0.4068
  0.4068  0.3110  0.4080  0.3431  0.3431  0.3680  0.3680

  free energy =  -0.143437320372E+04  energy without entropy=  -0.143441383471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4955(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0727
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.1806: real time    2.1808
       DOS:  cpu time    0.0018: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2428: real time    2.2809

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2018572E-04  (-0.4383803E-04)
 number of electron     896.0000580 magnetization 
 augmentation part      199.6921982 magnetization 

  free energy =  -0.143437322391E+04  energy without entropy=  -0.143441386648E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0569: real time    0.0569
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5604: real time    0.5606
    STRESS:  cpu time    0.1999: real time    0.1999
    FORCOR:  cpu time    0.0643: real time    0.0644
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17565.96584-16945.01918-16903.49225   -94.51329  -426.48707  -110.51502
  Hartree  2214.36295  2784.70725  2805.04096   -84.70541  -376.89570   -98.06188
  E(xc)   -3993.28247 -3989.94588 -3992.65531    -0.94024    -0.46133     0.51103
  Local    3063.52482  1865.18084  1802.04324   187.70369   802.86096   201.12090
  n-local -2676.48340 -2676.48340 -2676.48340     0.00000     0.00000     0.00000
  augment  1409.06588  1409.06588  1409.06588     0.00000     0.00000     0.00000
  Kinetic 10507.68437 10501.15502 10508.93205    -4.39647    -6.68967     5.74975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -16.72515   -26.97094   -23.18030     3.14828    -7.67281    -1.19523
  in kB     -11.88085   -19.15903   -16.46632     2.23641    -5.45044    -0.84904
  external pressure =      -15.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      2.96 kB
  Total+kin.     4.718       1.651       2.513       0.669      -6.683      -0.349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.37322391 eV

  energy  without entropy=    -1434.41386648  energy(sigma->0) =    -1434.38677143
 
 d Force = 0.5202366E+00[ 0.390E+00, 0.651E+00]  d Energy = 0.5199052E+00 0.331E-03
 d Force = 0.6221570E+01[ 0.415E+01, 0.830E+01]  d Ewald  = 0.6221606E+01-0.358E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0797: real time    0.1019


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9934
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.373224  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1394.974536 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5308: real time    0.6152
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36844.03 KBytes
  max/ min on nodes  :       4635.00       4576.92

    ORTHCH:  cpu time    0.2544: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3603: real time   15.6285


--------------------------------------- Iteration   4956(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0564
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7167: real time    3.7171
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8455: real time    3.8646

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5307419E+00  (-0.3601082E-02)
 number of electron     896.0000593 magnetization 
 augmentation part      199.6791575 magnetization 

  free energy =  -0.143490394561E+04  energy without entropy=  -0.143495214277E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4956(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0612
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6706: real time    3.6710
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.8090: real time    3.8270

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7314396E-02  (-0.7861890E-02)
 number of electron     896.0000593 magnetization 
 augmentation part      199.6757882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7722
  2.1907  2.0903  1.9571  1.9571  1.6230  1.2076  1.2076  1.1648  1.1041  1.1041
  0.9440  0.9440  0.7493  0.7493  0.6013  0.6013  0.4661  0.4661  0.6325  0.6325
  0.5227  0.5227  0.5642  0.3929  0.3929  0.5234  0.3951  0.3951  0.3337  0.3337
  0.2808  0.2970  0.4311  0.4311  0.4526  0.3244  0.3566  0.3866  0.3866

  free energy =  -0.143491126001E+04  energy without entropy=  -0.143495965718E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4956(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0614
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4297: real time    3.4300
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0595: real time    0.0597
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5603: real time    3.5872

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.2960525E-03  (-0.4174624E-03)
 number of electron     896.0000593 magnetization 
 augmentation part      199.6758873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7759
  2.1688  2.0267  1.9302  1.9302  1.2735  1.2535  1.2535  1.0233  1.0233  0.9278
  0.9278  0.7684  0.7684  0.8461  0.5422  0.5422  0.6693  0.4892  0.4892  0.4343
  0.4343  0.2959  0.2959  0.3268  0.3268  0.4253  0.4253  0.4699  0.4699  0.4846
  0.3424  0.3848  0.3848  0.4199  0.3824

  free energy =  -0.143491155606E+04  energy without entropy=  -0.143495998855E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4956(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0614
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.2458: real time    2.2460
       DOS:  cpu time    0.0020: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    2.3084: real time    2.3374

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2665816E-04  (-0.4892784E-04)
 number of electron     896.0000593 magnetization 
 augmentation part      199.6758873 magnetization 

  free energy =  -0.143491158272E+04  energy without entropy=  -0.143495997551E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5653: real time    0.5654
    STRESS:  cpu time    0.2039: real time    0.2039
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0069: real time    0.0069
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17563.31050-16953.37307-16904.75684   -95.24028  -421.79280  -110.08511
  Hartree  2216.44744  2778.65453  2803.53932   -83.04683  -374.35598   -93.01319
  E(xc)   -3992.84176 -3989.39487 -3992.16102    -0.77703    -0.34201     0.67619
  Local    3057.83039  1879.16729  1804.22337   186.40965   795.64162   194.32177
  n-local -2676.23744 -2676.23744 -2676.23744     0.00000     0.00000     0.00000
  augment  1409.03437  1409.03437  1409.03437     0.00000     0.00000     0.00000
  Kinetic 10506.45751 10498.80182 10507.62539    -4.12918    -6.10851     6.33074
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -18.25148   -28.97884   -24.36434     3.21633    -6.95766    -1.76959
  in kB     -12.96509   -20.58536   -17.30741     2.28475    -4.94243    -1.25704
  external pressure =      -16.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      1.85 kB
  Total+kin.     3.584       0.165       1.795       0.785      -6.101      -0.315


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1434.91158272 eV

  energy  without entropy=    -1434.95997551  energy(sigma->0) =    -1434.92771365
 
 d Force = 0.5386918E+00[ 0.407E+00, 0.670E+00]  d Energy = 0.5383588E+00 0.333E-03
 d Force = 0.6963246E+01[ 0.488E+01, 0.905E+01]  d Ewald  = 0.6963329E+01-0.822E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9932
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1434.911583  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1395.512895 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5257: real time    0.5839
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36838.12 KBytes
  max/ min on nodes  :       4632.33       4580.02

    ORTHCH:  cpu time    0.2592: real time    0.2592
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.4694: real time   15.6979


--------------------------------------- Iteration   4957(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0671
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6648: real time    3.6650
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7912: real time    3.8216

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5465491E+00  (-0.2774642E-02)
 number of electron     896.0000431 magnetization 
 augmentation part      199.6647332 magnetization 

  free energy =  -0.143545810521E+04  energy without entropy=  -0.143550943490E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4957(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0615
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6919: real time    3.6922
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8213: real time    3.8485

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5195401E-02  (-0.5839232E-02)
 number of electron     896.0000431 magnetization 
 augmentation part      199.6568800 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7797
  2.1563  2.0196  1.9303  1.9303  1.3768  1.2696  1.2696  1.1085  1.1085  0.8915
  0.8915  0.9203  0.8862  0.8862  0.7397  0.5647  0.5647  0.5844  0.5844  0.4697
  0.4697  0.5139  0.5139  0.2709  0.2709  0.4151  0.4151  0.3266  0.3266  0.3327
  0.3828  0.3828  0.3730  0.4196  0.4196  0.4311  0.4311

  free energy =  -0.143546330061E+04  energy without entropy=  -0.143551472318E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4957(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0618
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.2855: real time    3.2859
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4147: real time    3.4425

 eigenvalue-minimisations  :  1520
 total energy-change (2. order) :-0.2233062E-03  (-0.3043038E-03)
 number of electron     896.0000431 magnetization 
 augmentation part      199.6583574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7842
  2.1424  2.0231  1.9006  1.9006  1.5397  1.2780  1.2780  1.1633  1.1633  1.0128
  0.9323  0.9323  0.8453  0.8453  0.7074  0.7074  0.7401  0.5535  0.5535  0.4659
  0.4659  0.4070  0.4070  0.4874  0.4874  0.2851  0.2851  0.3284  0.3284  0.4764
  0.3940  0.3940  0.3296  0.4236  0.4236  0.3956  0.3956  0.3996

  free energy =  -0.143546352391E+04  energy without entropy=  -0.143551493198E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4957(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0589
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.0753: real time    2.0754
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.1458: real time    2.1623

 eigenvalue-minimisations  :   832
 total energy-change (2. order) :-0.5355949E-05  (-0.3303618E-04)
 number of electron     896.0000431 magnetization 
 augmentation part      199.6583574 magnetization 

  free energy =  -0.143546352927E+04  energy without entropy=  -0.143551493819E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5592: real time    0.5594
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0643: real time    0.0645
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17559.08411-16962.85106-16907.09423   -97.04324  -416.94478  -109.72991
  Hartree  2220.06297  2771.22145  2801.19864   -81.76594  -371.98184   -88.09825
  E(xc)   -3992.39770 -3988.86747 -3991.65359    -0.60858    -0.23021     0.86278
  Local    3048.83478  1895.56384  1808.20264   186.36589   788.57095   187.73599
  n-local -2675.88373 -2675.88373 -2675.88373     0.00000     0.00000     0.00000
  augment  1408.98443  1408.98443  1408.98443     0.00000     0.00000     0.00000
  Kinetic 10505.12611 10496.41182 10506.20254    -3.75917    -5.50268     6.82282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -19.98873   -31.05219   -25.67477     3.18895    -6.08856    -2.40657
  in kB     -14.19916   -22.05818   -18.23828     2.26530    -4.32506    -1.70953
  external pressure =      -18.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =      0.64 kB
  Total+kin.     2.322      -1.386       0.981       0.858      -5.427      -0.319


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1435.46352927 eV

  energy  without entropy=    -1435.51493819  energy(sigma->0) =    -1435.48066557
 
 d Force = 0.5520383E+00[ 0.420E+00, 0.684E+00]  d Energy = 0.5519465E+00 0.918E-04
 d Force = 0.7589060E+01[ 0.548E+01, 0.969E+01]  d Ewald  = 0.7589227E+01-0.168E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0780: real time    0.0975


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9930
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1435.463529  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.064842 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5167: real time    0.5715
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36847.41 KBytes
  max/ min on nodes  :       4633.03       4582.12

    ORTHCH:  cpu time    0.2586: real time    0.2587
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.0957: real time   15.3181


--------------------------------------- Iteration   4958(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0570
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6713: real time    3.6716
       DOS:  cpu time    0.0018: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.7974: real time    3.8184

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.5543607E+00  (-0.3591436E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6427261 magnetization 

  free energy =  -0.143601788457E+04  energy without entropy=  -0.143606797242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4958(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0694
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6812: real time    3.6815
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.8186: real time    3.8460

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5972477E-02  (-0.6569999E-02)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6371087 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7987
  2.0667  2.0190  2.0190  1.6486  1.6486  1.3192  1.3192  1.2957  1.0676  1.0676
  0.7792  0.7792  0.8773  0.8773  0.5487  0.5487  0.6390  0.6390  0.4718  0.4718
  0.2478  0.2478  0.4920  0.4920  0.5181  0.4043  0.4043  0.3168  0.3627  0.3627
  0.3403  0.4233  0.4233  0.3940  0.4224

  free energy =  -0.143602385705E+04  energy without entropy=  -0.143607408998E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4958(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0651
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3738: real time    3.3742
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.5026: real time    3.5332

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2349873E-03  (-0.3734849E-03)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6389596 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8027
  2.0852  1.9812  1.9812  1.7176  1.7176  1.4454  1.4454  1.2497  1.0735  1.0735
  0.7795  0.7795  0.8855  0.8855  0.5471  0.5471  0.6508  0.6508  0.4506  0.4506
  0.5587  0.5587  0.2512  0.4528  0.4528  0.3949  0.3949  0.2767  0.2852  0.5097
  0.3401  0.3401  0.4035  0.4233  0.4233  0.4327

  free energy =  -0.143602409204E+04  energy without entropy=  -0.143607448989E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4958(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0611
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2309: real time    2.2311
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3014: real time    2.3194

 eigenvalue-minimisations  :   920
 total energy-change (2. order) : 0.3062727E-05  (-0.5496321E-04)
 number of electron     896.0000211 magnetization 
 augmentation part      199.6389596 magnetization 

  free energy =  -0.143602408898E+04  energy without entropy=  -0.143607423921E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5570: real time    0.5571
    STRESS:  cpu time    0.1978: real time    0.1978
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17553.28060-16973.36120-16910.47178   -99.89540  -411.93365  -109.41973
  Hartree  2225.10201  2762.62283  2797.86323   -81.20868  -369.48962   -83.20995
  E(xc)   -3991.95279 -3988.35719 -3991.13456    -0.43581    -0.12689     1.06863
  Local    3036.65456  1914.08882  1814.16935   187.91698   781.34390   181.26663
  n-local -2675.40346 -2675.40346 -2675.40346     0.00000     0.00000     0.00000
  augment  1408.91974  1408.91974  1408.91974     0.00000     0.00000     0.00000
  Kinetic 10503.73272 10493.97887 10504.71260    -3.28864    -4.88447     7.25092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -21.85930   -33.14307   -26.97636     3.08845    -5.09072    -3.04349
  in kB     -15.52794   -23.54345   -19.16288     2.19391    -3.61624    -2.16197
  external pressure =      -19.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -0.60 kB
  Total+kin.     0.988      -2.968       0.166       0.906      -4.678      -0.324


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.02408898 eV

  energy  without entropy=    -1436.07423921  energy(sigma->0) =    -1436.04080572
 
 d Force = 0.5607381E+00[ 0.428E+00, 0.693E+00]  d Energy = 0.5605597E+00 0.178E-03
 d Force = 0.8084050E+01[ 0.596E+01, 0.102E+02]  d Ewald  = 0.8084349E+01-0.299E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0777: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.024089  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1396.625402 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5206: real time    0.5755
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4633.31       4589.44

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3376: real time   15.5650


--------------------------------------- Iteration   4959(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0564
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.6624: real time    3.6627
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.7892: real time    3.8085

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5585037E+00  (-0.4392053E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6252691 magnetization 

  free energy =  -0.143658259574E+04  energy without entropy=  -0.143662862975E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4959(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0366: real time    0.0610
    SETDIJ:  cpu time    0.0243: real time    0.0245
     EDDAV:  cpu time    3.6325: real time    3.6329
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7615: real time    3.7871

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.6308912E-02  (-0.7007206E-02)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6193033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.0578  2.0578  1.9548  1.9548  1.6526  1.3407  1.3407  1.3219  1.3219  1.0020
  1.0020  0.9538  0.7937  0.7937  0.5775  0.5775  0.6717  0.6717  0.4604  0.4604
  0.6042  0.6042  0.4338  0.4338  0.2437  0.2754  0.2754  0.3549  0.3549  0.3439
  0.4249  0.4249  0.4566  0.4566  0.4009  0.4009  0.4362  0.4128

  free energy =  -0.143658890465E+04  energy without entropy=  -0.143663528263E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4959(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0627
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.2705: real time    3.2708
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0583: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.4083: real time    3.4279

 eigenvalue-minimisations  :  1512
 total energy-change (2. order) :-0.2460491E-03  (-0.3759697E-03)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6207634 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7959
  2.0750  2.0750  1.9582  1.9582  1.6321  1.3630  1.3630  1.3182  1.3182  1.1072
  0.9400  0.9400  0.8098  0.8098  0.6503  0.6503  0.5157  0.5157  0.6628  0.6628
  0.5989  0.5989  0.4568  0.4568  0.2381  0.3754  0.3754  0.2807  0.2807  0.4317
  0.4317  0.3451  0.3662  0.3662  0.4502  0.4502  0.4005  0.4005  0.4087

  free energy =  -0.143658915070E+04  energy without entropy=  -0.143663547996E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4959(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0610
    SETDIJ:  cpu time    0.0245: real time    0.0246
     EDDAV:  cpu time    2.1527: real time    2.1529
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2220: real time    2.2406

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.1348821E-04  (-0.3869489E-04)
 number of electron     896.0000017 magnetization 
 augmentation part      199.6207634 magnetization 

  free energy =  -0.143658916419E+04  energy without entropy=  -0.143663559502E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5642: real time    0.5645
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0401: real time    0.0411
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17545.88693-16984.79319-16914.86681  -103.74934  -406.75762  -109.12718
  Hartree  2231.64300  2752.91314  2793.79797   -81.00887  -366.90678   -78.58084
  E(xc)   -3991.48502 -3987.84827 -3990.59337    -0.25338    -0.03309     1.28791
  Local    3021.32384  1934.65132  1821.89155   190.65758   773.99020   175.13028
  n-local -2674.82148 -2674.82148 -2674.82148     0.00000     0.00000     0.00000
  augment  1408.90242  1408.90242  1408.90242     0.00000     0.00000     0.00000
  Kinetic 10502.24777 10491.54211 10503.18805    -2.74297    -4.25159     7.62974
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -23.70788   -35.08543   -28.13316     2.90303    -3.95888    -3.66009
  in kB     -16.84108   -24.92323   -19.98462     2.06219    -2.81222    -2.59998
  external pressure =      -20.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -1.77 kB
  Total+kin.    -0.309      -4.463      -0.552       0.921      -3.849      -0.322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1436.58916419 eV

  energy  without entropy=    -1436.63559502  energy(sigma->0) =    -1436.60464113
 
 d Force = 0.5654138E+00[ 0.433E+00, 0.698E+00]  d Energy = 0.5650752E+00 0.339E-03
 d Force = 0.8432898E+01[ 0.628E+01, 0.106E+02]  d Ewald  = 0.8433346E+01-0.449E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0765: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1436.589164  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.190477 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5283: real time    0.6032
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36855.56 KBytes
  max/ min on nodes  :       4635.42       4587.89

    ORTHCH:  cpu time    0.2512: real time    0.2512
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.1157: real time   15.3490


--------------------------------------- Iteration   4960(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0572
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7554: real time    3.7558
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0027: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    3.8823: real time    3.9041

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.5574102E+00  (-0.4741365E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6072141 magnetization 

  free energy =  -0.143714656089E+04  energy without entropy=  -0.143718812067E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4960(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0423: real time    0.0734
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6358: real time    3.6361
       DOS:  cpu time    0.0017: real time    0.0021
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.7713: real time    3.8030

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7392272E-02  (-0.7993439E-02)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6026552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7985
  2.0518  2.0518  1.7526  1.7526  1.5507  1.4979  1.1978  1.1978  1.2956  0.9641
  0.9310  0.9310  0.8840  0.8840  0.7062  0.7062  0.5036  0.5036  0.5737  0.5737
  0.4211  0.4211  0.5009  0.5009  0.2558  0.4473  0.4473  0.3947  0.3947  0.2924
  0.3328  0.3328  0.4347  0.3625  0.3478  0.3478

  free energy =  -0.143715395316E+04  energy without entropy=  -0.143719581043E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4960(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0594
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4807: real time    3.4809
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.6106: real time    3.6339

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.2716003E-03  (-0.4625631E-03)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6025080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7990
  2.0301  2.0301  2.0180  1.6316  1.6316  1.5622  1.2935  1.2066  1.2066  0.8179
  0.8179  0.9646  0.9646  0.8890  0.8458  0.8458  0.4479  0.4479  0.5002  0.5002
  0.5693  0.4816  0.4816  0.4776  0.4776  0.4686  0.4686  0.3955  0.3955  0.2553
  0.4355  0.3245  0.3245  0.2975  0.3695  0.3444  0.3444

  free energy =  -0.143715422476E+04  energy without entropy=  -0.143719581857E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4960(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0625
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    2.2739: real time    2.2741
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3426: real time    2.3632

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.1582955E-04  (-0.5336349E-04)
 number of electron     895.9999873 magnetization 
 augmentation part      199.6025080 magnetization 

  free energy =  -0.143715424059E+04  energy without entropy=  -0.143719593782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0586: real time    0.0586
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5522: real time    0.5523
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17536.88690-16997.02177-16920.26308  -108.53853  -401.42660  -108.82920
  Hartree  2239.42134  2742.49962  2788.98634   -81.48133  -364.53952   -74.23893
  E(xc)   -3991.00081 -3987.35113 -3990.03797    -0.06610     0.05340     1.51052
  Local    3003.08995  1956.68353  1831.33371   194.86411   766.80718   169.36085
  n-local -2674.13790 -2674.13790 -2674.13790     0.00000     0.00000     0.00000
  augment  1408.91412  1408.91412  1408.91412     0.00000     0.00000     0.00000
  Kinetic 10500.66689 10489.09166 10501.61542    -2.13069    -3.63476     7.98047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -25.56480   -36.95335   -29.22085     2.64746    -2.74029    -4.21629
  in kB     -18.16017   -26.25011   -20.75727     1.88065    -1.94659    -2.99508
  external pressure =      -21.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -2.91 kB
  Total+kin.    -1.592      -5.921      -1.229       0.914      -2.973      -0.292


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.15424059 eV

  energy  without entropy=    -1437.19593782  energy(sigma->0) =    -1437.16813967
 
 d Force = 0.5655444E+00[ 0.432E+00, 0.699E+00]  d Energy = 0.5650764E+00 0.468E-03
 d Force = 0.8623957E+01[ 0.645E+01, 0.108E+02]  d Ewald  = 0.8624571E+01-0.614E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.1023


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.154241  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.755553 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5243: real time    0.5789
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36856.55 KBytes
  max/ min on nodes  :       4635.00       4588.45

    ORTHCH:  cpu time    0.2567: real time    0.2568
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.5397: real time   15.7546


--------------------------------------- Iteration   4961(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0558
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7171: real time    3.7174
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8430: real time    3.8627

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5523832E+00  (-0.4993131E-02)
 number of electron     895.9999775 magnetization 
 augmentation part      199.5884939 magnetization 

  free energy =  -0.143770660793E+04  energy without entropy=  -0.143774459328E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4961(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0416: real time    0.0576
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.6609: real time    3.6616
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7959: real time    3.8133

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7705460E-02  (-0.8303546E-02)
 number of electron     895.9999774 magnetization 
 augmentation part      199.5825385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7952
  2.1113  2.0520  2.0520  1.6243  1.6243  1.5051  1.4208  1.1786  1.1786  1.0233
  1.0233  0.8313  0.8313  0.9432  0.8641  0.8641  0.6144  0.6144  0.4707  0.4707
  0.6309  0.2436  0.2436  0.5312  0.5312  0.3178  0.3178  0.4573  0.4573  0.3967
  0.3967  0.4667  0.4667  0.4414  0.4212  0.3469  0.3469  0.3437  0.3566

  free energy =  -0.143771431339E+04  energy without entropy=  -0.143775245398E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4961(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0420: real time    0.0609
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.3791: real time    3.3794
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5150: real time    3.5347

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3074864E-03  (-0.4350922E-03)
 number of electron     895.9999774 magnetization 
 augmentation part      199.5831286 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7925
  2.1417  1.8793  1.8793  1.6526  1.6526  1.2859  1.2859  1.1931  1.1931  0.9707
  0.9707  0.8498  0.8498  0.7599  0.7599  0.6464  0.5774  0.5774  0.4555  0.4555
  0.4471  0.4471  0.4344  0.4344  0.3846  0.3846  0.2625  0.3036  0.3036  0.4713
  0.4478  0.3413  0.3413  0.3323  0.3667

  free energy =  -0.143771462087E+04  energy without entropy=  -0.143775276670E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4961(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0386: real time    0.0622
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2084: real time    2.2087
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2744: real time    2.2986

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3005526E-04  (-0.5230413E-04)
 number of electron     895.9999774 magnetization 
 augmentation part      199.5831286 magnetization 

  free energy =  -0.143771465093E+04  energy without entropy=  -0.143775264861E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5621: real time    0.5628
    STRESS:  cpu time    0.2052: real time    0.2052
    FORCOR:  cpu time    0.0646: real time    0.0650
    FORHAR:  cpu time    0.0412: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0007
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17526.26392-17009.91161-16926.64685  -114.17858  -395.96654  -108.50714
  Hartree  2248.72795  2731.25567  2783.67211   -82.65745  -362.22058   -70.17759
  E(xc)   -3990.50759 -3986.87162 -3989.47754     0.12709     0.13071     1.72756
  Local    2981.67036  1980.20796  1842.24805   200.51150   759.65364   163.90833
  n-local -2673.35215 -2673.35215 -2673.35215     0.00000     0.00000     0.00000
  augment  1408.93419  1408.93419  1408.93419     0.00000     0.00000     0.00000
  Kinetic 10498.95247 10486.60113 10499.98651    -1.45572    -3.03155     8.31501
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -27.47016   -38.76790   -30.26716     2.34685    -1.43431    -4.73383
  in kB     -19.51366   -27.53910   -21.50053     1.66711    -1.01887    -3.36272
  external pressure =      -22.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -4.04 kB
  Total+kin.    -2.893      -7.353      -1.883       0.900      -2.044      -0.259


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.71465093 eV

  energy  without entropy=    -1437.75264861  energy(sigma->0) =    -1437.72731682
 
 d Force = 0.5606409E+00[ 0.427E+00, 0.694E+00]  d Energy = 0.5604103E+00 0.231E-03
 d Force = 0.8650023E+01[ 0.645E+01, 0.109E+02]  d Ewald  = 0.8650781E+01-0.759E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0835: real time    0.1641


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9929
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0064

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.714651  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.315964 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5371: real time    0.8456
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36855.14 KBytes
  max/ min on nodes  :       4631.48       4589.30

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.3893: real time   15.9107


--------------------------------------- Iteration   4962(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0725
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.7212: real time    3.7215
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8473: real time    3.8836

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.5432192E+00  (-0.4177812E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5690854 magnetization 

  free energy =  -0.143825784004E+04  energy without entropy=  -0.143829406571E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4962(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0610
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.6824: real time    3.6828
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0593: real time    0.0595
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8194: real time    3.8382

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7258251E-02  (-0.7866249E-02)
 number of electron     895.9999721 magnetization 
 augmentation part      199.5644513 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7841
  2.0910  1.9161  1.9161  1.7368  1.5497  1.2713  1.2713  1.1968  1.1968  1.0249
  1.0249  0.8931  0.8931  0.7607  0.7607  0.6769  0.6769  0.5741  0.5741  0.4541
  0.4541  0.4964  0.4964  0.4944  0.3835  0.3835  0.3416  0.3416  0.4364  0.4364
  0.2812  0.2980  0.2980  0.3510  0.3510  0.3676  0.3421

  free energy =  -0.143826509829E+04  energy without entropy=  -0.143830136695E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4962(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0403: real time    0.0607
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.3283: real time    3.3286
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0587
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.4623: real time    3.4842

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.2625645E-03  (-0.4356659E-03)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5638720 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7851
  2.1729  1.9090  1.9090  1.6794  1.5776  1.2619  1.2619  1.2607  1.2607  1.0927
  1.0312  0.9202  0.9202  0.6856  0.6856  0.7579  0.7579  0.6645  0.6168  0.4344
  0.4344  0.4908  0.4908  0.4457  0.4457  0.4671  0.4671  0.3835  0.3835  0.2825
  0.2825  0.3504  0.3504  0.2924  0.3560  0.3560  0.3317  0.3646

  free energy =  -0.143826536085E+04  energy without entropy=  -0.143830187209E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4962(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0620
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2619: real time    2.2621
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3247: real time    2.3514

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2023955E-04  (-0.4903947E-04)
 number of electron     895.9999722 magnetization 
 augmentation part      199.5638720 magnetization 

  free energy =  -0.143826538109E+04  energy without entropy=  -0.143830186923E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0370: real time    0.0370
    FORNL :  cpu time    0.5629: real time    0.5632
    STRESS:  cpu time    0.2008: real time    0.2008
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0431: real time    0.0433
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17514.00426-17023.32140-16934.00316  -120.56888  -390.42064  -108.14818
  Hartree  2259.72897  2719.05865  2777.68264   -84.23484  -359.98901   -66.39759
  E(xc)   -3990.01138 -3986.41043 -3988.91892     0.32571     0.20253     1.93644
  Local    2956.87760  2005.15701  1854.75548   207.20545   752.62235   158.83533
  n-local -2672.47241 -2672.47241 -2672.47241     0.00000     0.00000     0.00000
  augment  1408.95660  1408.95660  1408.95660     0.00000     0.00000     0.00000
  Kinetic 10497.16555 10484.11313 10498.34292    -0.73804    -2.45954     8.60610
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -29.39081   -40.55034   -31.28834     1.98941    -0.04432    -5.16790
  in kB     -20.87800   -28.80526   -22.22593     1.41319    -0.03148    -3.67106
  external pressure =      -23.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.81 kB
  total pressure  =     -5.16 kB
  Total+kin.    -4.192      -8.773      -2.527       0.870      -1.063      -0.196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.26538109 eV

  energy  without entropy=    -1438.30186923  energy(sigma->0) =    -1438.27754381
 
 d Force = 0.5510503E+00[ 0.417E+00, 0.685E+00]  d Energy = 0.5507302E+00 0.320E-03
 d Force = 0.8505662E+01[ 0.627E+01, 0.107E+02]  d Ewald  = 0.8506573E+01-0.911E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9931
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.265381  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.866694 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5340: real time    0.5903
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36866.67 KBytes
  max/ min on nodes  :       4633.73       4592.39

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4114: real time   15.6326


--------------------------------------- Iteration   4963(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0673
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.6990: real time    3.6992
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8260: real time    3.8570

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5283814E+00  (-0.3862662E-02)
 number of electron     895.9999713 magnetization 
 augmentation part      199.5500955 magnetization 

  free energy =  -0.143879374223E+04  energy without entropy=  -0.143883051527E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4963(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0621
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6405: real time    3.6409
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7767: real time    3.7964

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7395122E-02  (-0.7959857E-02)
 number of electron     895.9999714 magnetization 
 augmentation part      199.5419737 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7872
  2.1753  1.8796  1.8796  1.6383  1.6383  1.4382  1.2132  1.2132  1.0215  1.0215
  0.8759  0.8759  0.6994  0.6994  0.7300  0.7300  0.4572  0.4572  0.4980  0.4980
  0.5601  0.4955  0.4955  0.4973  0.3843  0.3843  0.3736  0.3736  0.3134  0.3134
  0.2946  0.3132  0.3627  0.3747  0.3747

  free energy =  -0.143880113735E+04  energy without entropy=  -0.143883785399E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4963(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0352: real time    0.0625
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.3435: real time    3.3437
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0071: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.4722: real time    3.5005

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.2987097E-03  (-0.4334006E-03)
 number of electron     895.9999713 magnetization 
 augmentation part      199.5440574 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7856
  2.2145  1.8746  1.8746  1.7501  1.6659  1.3041  1.3041  1.2492  1.0520  1.0520
  0.8777  0.8777  0.7093  0.7093  0.7296  0.7296  0.5469  0.5469  0.4535  0.4535
  0.5661  0.4356  0.4356  0.4966  0.4628  0.4628  0.3706  0.3706  0.2808  0.3174
  0.3174  0.3132  0.3593  0.3593  0.3867  0.3700

  free energy =  -0.143880143606E+04  energy without entropy=  -0.143883819428E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4963(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0443: real time    0.0613
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.1928: real time    2.1930
       DOS:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2643: real time    2.2818

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2990296E-04  (-0.4568577E-04)
 number of electron     895.9999713 magnetization 
 augmentation part      199.5440574 magnetization 

  free energy =  -0.143880146596E+04  energy without entropy=  -0.143883817854E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0383: real time    0.0383
    FORNL :  cpu time    0.5585: real time    0.5587
    STRESS:  cpu time    0.2045: real time    0.2045
    FORCOR:  cpu time    0.0635: real time    0.0637
    FORHAR:  cpu time    0.0401: real time    0.0402
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17500.10001-17037.10783-16942.31278  -127.59525  -384.84829  -107.74569
  Hartree  2271.77406  2706.69213  2771.06714   -86.40498  -357.67045   -62.90603
  E(xc)   -3989.51348 -3985.97671 -3988.36792     0.52586     0.26954     2.12816
  Local    2929.38451  2030.56189  1868.74394   215.04850   745.52287   154.11356
  n-local -2671.48463 -2671.48463 -2671.48463     0.00000     0.00000     0.00000
  augment  1408.96934  1408.96934  1408.96934     0.00000     0.00000     0.00000
  Kinetic 10495.28766 10481.66765 10496.68568     0.02091    -1.91214     8.84696
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -31.31405   -42.30964   -32.33071     1.59504     1.36153    -5.56303
  in kB     -22.24419   -30.05500   -22.96638     1.13305     0.96717    -3.95174
  external pressure =      -25.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -6.29 kB
  Total+kin.    -5.483     -10.182      -3.192       0.834      -0.075      -0.143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.80146596 eV

  energy  without entropy=    -1438.83817854  energy(sigma->0) =    -1438.81370349
 
 d Force = 0.5364579E+00[ 0.401E+00, 0.672E+00]  d Energy = 0.5360849E+00 0.373E-03
 d Force = 0.8190762E+01[ 0.593E+01, 0.105E+02]  d Ewald  = 0.8191811E+01-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0807: real time    0.1029


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9932
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.801466  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.402779 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5316: real time    0.5865
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36878.62 KBytes
  max/ min on nodes  :       4630.22       4590.28

    ORTHCH:  cpu time    0.2545: real time    0.2545
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.2820: real time   15.4980


--------------------------------------- Iteration   4964(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0586
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7184: real time    3.7187
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0023: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8463: real time    3.8678

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.5080185E+00  (-0.4394768E-02)
 number of electron     895.9999682 magnetization 
 augmentation part      199.5284479 magnetization 

  free energy =  -0.143930945455E+04  energy without entropy=  -0.143934716034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4964(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0617
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6373: real time    3.6375
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7746: real time    3.7937

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8113460E-02  (-0.8644887E-02)
 number of electron     895.9999681 magnetization 
 augmentation part      199.5222942 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7783
  2.1401  1.8553  1.8553  1.7691  1.7691  1.2917  1.2917  1.1839  1.0456  1.0456
  0.9418  0.8349  0.8349  0.8732  0.6633  0.6633  0.6737  0.6737  0.4491  0.4491
  0.5655  0.5655  0.4424  0.4424  0.5003  0.5003  0.3841  0.3841  0.3468  0.3468
  0.3214  0.3214  0.3027  0.3098  0.4126  0.3802  0.3802  0.3662

  free energy =  -0.143931756801E+04  energy without entropy=  -0.143935535332E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4964(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0602
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.4433: real time    3.4436
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0593: real time    0.0596
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5732: real time    3.5995

 eigenvalue-minimisations  :  1608
 total energy-change (2. order) :-0.3570254E-03  (-0.4635556E-03)
 number of electron     895.9999681 magnetization 
 augmentation part      199.5234657 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7796
  2.1388  2.0367  1.8420  1.6882  1.6882  1.3156  1.2732  1.2732  1.0278  1.0278
  1.0502  1.0502  0.8477  0.8477  0.6089  0.6089  0.7233  0.7233  0.5212  0.5212
  0.4534  0.4534  0.5561  0.5561  0.5119  0.3303  0.3303  0.4255  0.4255  0.3871
  0.3871  0.3249  0.3249  0.3091  0.3977  0.3701  0.3701  0.3804  0.2974

  free energy =  -0.143931792504E+04  energy without entropy=  -0.143935593404E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4964(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0384: real time    0.0597
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2341: real time    2.2343
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2994: real time    2.3216

 eigenvalue-minimisations  :   920
 total energy-change (2. order) :-0.3795121E-04  (-0.4698095E-04)
 number of electron     895.9999681 magnetization 
 augmentation part      199.5234657 magnetization 

  free energy =  -0.143931796299E+04  energy without entropy=  -0.143935598650E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.2000: real time    0.2000
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0074: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17484.55518-17051.12700-16951.54531  -135.13451  -379.32467  -107.30182
  Hartree  2285.30185  2693.81550  2763.78643   -89.00027  -355.49245   -59.87098
  E(xc)   -3989.01288 -3985.56529 -3987.82267     0.72979     0.33085     2.29808
  Local    2898.76730  2056.64807  1884.27441   223.80207   738.62579   149.98940
  n-local -2670.48930 -2670.48930 -2670.48930     0.00000     0.00000     0.00000
  augment  1408.98080  1408.98080  1408.98080     0.00000     0.00000     0.00000
  Kinetic 10493.37585 10479.32114 10495.04755     0.78821    -1.38031     9.01101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.26304   -44.04757   -33.39957     1.18529     2.75921    -5.87431
  in kB     -23.62867   -31.28955   -23.72566     0.84198     1.96003    -4.17286
  external pressure =      -26.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.80 kB
  total pressure  =     -7.42 kB
  Total+kin.    -6.787     -11.578      -3.884       0.805       0.907      -0.074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.31796299 eV

  energy  without entropy=    -1439.35598650  energy(sigma->0) =    -1439.33063749
 
 d Force = 0.5166257E+00[ 0.381E+00, 0.653E+00]  d Energy = 0.5164970E+00 0.129E-03
 d Force = 0.7706125E+01[ 0.541E+01, 0.100E+02]  d Ewald  = 0.7707289E+01-0.116E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9935
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.317963  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.919276 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5302: real time    0.5883
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36879.89 KBytes
  max/ min on nodes  :       4626.42       4588.03

    ORTHCH:  cpu time    0.2570: real time    0.2570
 Prediction of Wavefunctions ALPHA= 1.988 BETA=-0.992
     LOOP+:  cpu time   15.4411: real time   15.6479


--------------------------------------- Iteration   4965(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0370: real time    0.0584
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.7381: real time    3.7384
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0577: real time    0.0578
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8629: real time    3.8855

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.4821207E+00  (-0.5712396E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5076311 magnetization 

  free energy =  -0.143980004571E+04  energy without entropy=  -0.143983895313E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4965(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6446: real time    3.6450
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0582: real time    0.0584
    MIXING:  cpu time    0.0071: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7721: real time    3.8001

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9124350E-02  (-0.9640760E-02)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5037881 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7860
  2.2938  2.1174  1.8932  1.6605  1.6605  1.3421  1.0377  1.0377  1.0978  1.0978
  1.0980  0.9008  0.9008  0.6157  0.6157  0.5313  0.5313  0.4131  0.4131  0.5789
  0.5789  0.5116  0.5116  0.4946  0.2670  0.2797  0.3949  0.3949  0.4075  0.4075
  0.3593  0.3593  0.3701  0.3701  0.3422  0.4101

  free energy =  -0.143980917006E+04  energy without entropy=  -0.143984800863E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4965(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0341: real time    0.0606
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.3912: real time    3.3916
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5181: real time    3.5460

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4149173E-03  (-0.5020614E-03)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5035773 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7857
  2.3022  2.1167  1.8778  1.6752  1.6752  1.3433  1.0990  1.0990  1.0226  1.0226
  1.0402  1.0402  0.8726  0.6932  0.6932  0.5672  0.5672  0.6379  0.6379  0.4313
  0.4313  0.5077  0.5077  0.3735  0.3735  0.4962  0.2520  0.2749  0.4092  0.4092
  0.3464  0.3464  0.3824  0.3824  0.4204  0.4030  0.3418

  free energy =  -0.143980958498E+04  energy without entropy=  -0.143984858513E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4965(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0606
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    2.2470: real time    2.2472
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3172: real time    2.3353

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.3332795E-04  (-0.5465876E-04)
 number of electron     895.9999655 magnetization 
 augmentation part      199.5035773 magnetization 

  free energy =  -0.143980961831E+04  energy without entropy=  -0.143984856744E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0575
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5648: real time    0.5651
    STRESS:  cpu time    0.1981: real time    0.1981
    FORCOR:  cpu time    0.0637: real time    0.0638
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17467.38700-17065.24279-16961.65763  -143.05619  -373.93942  -106.82917
  Hartree  2300.17717  2680.74572  2755.99997   -92.25763  -353.32129   -57.22407
  E(xc)   -3988.50807 -3985.17351 -3987.28183     0.93351     0.38928     2.44060
  Local    2865.27391  2083.03281  1901.21391   233.62479   731.84991   146.40970
  n-local -2669.50123 -2669.50123 -2669.50123     0.00000     0.00000     0.00000
  augment  1409.00857  1409.00857  1409.00857     0.00000     0.00000     0.00000
  Kinetic 10491.43286 10477.09414 10493.40585     1.54783    -0.87034     9.08448
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.13526   -45.66776   -34.44387     0.79231     4.10814    -6.11846
  in kB     -24.95862   -32.44047   -24.46748     0.56282     2.91825    -4.34630
  external pressure =      -27.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -8.50 kB
  Total+kin.    -8.035     -12.887      -4.566       0.801       1.857      -0.005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.80961831 eV

  energy  without entropy=    -1439.84856744  energy(sigma->0) =    -1439.82260135
 
 d Force = 0.4918423E+00[ 0.355E+00, 0.628E+00]  d Energy = 0.4916553E+00 0.187E-03
 d Force = 0.7058859E+01[ 0.474E+01, 0.938E+01]  d Ewald  = 0.7060141E+01-0.128E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0801: real time    0.1007


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9938
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.809618  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.410931 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5315: real time    0.5897
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36882.28 KBytes
  max/ min on nodes  :       4626.14       4589.86

    ORTHCH:  cpu time    0.2599: real time    0.2599
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4255: real time   15.6360


--------------------------------------- Iteration   4966(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0595
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.7633: real time    3.7636
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0026: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8905: real time    3.9131

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.4522341E+00  (-0.6899604E-02)
 number of electron     895.9999745 magnetization 
 augmentation part      199.4905890 magnetization 

  free energy =  -0.144026181904E+04  energy without entropy=  -0.144030058436E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4966(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0717
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6769: real time    3.6772
       DOS:  cpu time    0.0022: real time    0.0027
    CHARGE:  cpu time    0.0592: real time    0.0594
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8153: real time    3.8438

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9479091E-02  (-0.9994973E-02)
 number of electron     895.9999745 magnetization 
 augmentation part      199.4858721 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7804
  2.3049  2.1226  1.9778  1.6881  1.6881  1.3844  1.1309  1.1309  1.1227  1.1227
  0.9898  0.9898  0.7925  0.7925  0.8326  0.5687  0.5687  0.6806  0.4294  0.4294
  0.5075  0.5075  0.5502  0.5502  0.5366  0.2555  0.2555  0.3540  0.3540  0.4096
  0.4096  0.3608  0.3608  0.3417  0.3417  0.3988  0.3988  0.3936  0.4002

  free energy =  -0.144027129814E+04  energy without entropy=  -0.144030995920E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4966(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0607
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3887: real time    3.3890
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5177: real time    3.5452

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.4144470E-03  (-0.5081489E-03)
 number of electron     895.9999745 magnetization 
 augmentation part      199.4851860 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7635
  2.1939  2.1537  1.9553  1.6991  1.3059  1.3059  1.1520  1.1520  0.9083  0.9083
  0.9393  0.9393  0.6110  0.6110  0.7066  0.4040  0.4040  0.4700  0.4700  0.2191
  0.5136  0.5136  0.4322  0.4322  0.4546  0.4546  0.3435  0.3435  0.4519  0.4519
  0.4624  0.3009  0.3916  0.3440  0.3219

  free energy =  -0.144027171258E+04  energy without entropy=  -0.144031049429E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4966(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0461: real time    0.0640
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2632: real time    2.2635
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3365: real time    2.3551

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.4380154E-04  (-0.5374807E-04)
 number of electron     895.9999745 magnetization 
 augmentation part      199.4851860 magnetization 

  free energy =  -0.144027175638E+04  energy without entropy=  -0.144031054023E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5550: real time    0.5552
    STRESS:  cpu time    0.1965: real time    0.1965
    FORCOR:  cpu time    0.0634: real time    0.0636
    FORHAR:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17448.62705-17079.32784-16972.59272  -151.23105  -368.79147  -106.35002
  Hartree  2316.33654  2667.79976  2747.78938   -95.91396  -351.27408   -55.07251
  E(xc)   -3988.00646 -3984.80535 -3986.75348     1.13564     0.44725     2.55195
  Local    2829.07369  2109.29338  1919.46851   244.12271   725.40128   143.53486
  n-local -2668.51847 -2668.51847 -2668.51847     0.00000     0.00000     0.00000
  augment  1409.04277  1409.04277  1409.04277     0.00000     0.00000     0.00000
  Kinetic 10489.48748 10475.01431 10491.78665     2.28530    -0.37717     9.02970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.84297   -47.13293   -35.40883     0.39865     5.40581    -6.30603
  in kB     -26.17171   -33.48126   -25.15295     0.28318     3.84006    -4.47954
  external pressure =      -28.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.79 kB
  total pressure  =     -9.48 kB
  Total+kin.    -9.169     -14.080      -5.199       0.803       2.776       0.051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.27175638 eV

  energy  without entropy=    -1440.31054023  energy(sigma->0) =    -1440.28468433
 
 d Force = 0.4622782E+00[ 0.325E+00, 0.600E+00]  d Energy = 0.4621381E+00 0.140E-03
 d Force = 0.6258346E+01[ 0.391E+01, 0.861E+01]  d Ewald  = 0.6259749E+01-0.140E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9942
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.271756  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.873069 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5272: real time    0.5856
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36882.42 KBytes
  max/ min on nodes  :       4624.17       4588.31

    ORTHCH:  cpu time    0.2587: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.992
     LOOP+:  cpu time   15.4963: real time   15.7070


--------------------------------------- Iteration   4967(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0365: real time    0.0556
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7198: real time    3.7201
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.8664

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.4187568E+00  (-0.6144819E-02)
 number of electron     895.9999904 magnetization 
 augmentation part      199.4717895 magnetization 

  free energy =  -0.144069046935E+04  energy without entropy=  -0.144072749538E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4967(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0622
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    3.6405: real time    3.6408
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7774: real time    3.7972

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8573806E-02  (-0.9099326E-02)
 number of electron     895.9999903 magnetization 
 augmentation part      199.4653789 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  2.1750  2.1750  1.9720  1.6782  1.3469  1.3469  1.1750  1.1750  1.0062  1.0062
  0.9202  0.9202  0.7539  0.6165  0.6165  0.4760  0.4760  0.5352  0.5352  0.5020
  0.5020  0.2544  0.2544  0.4354  0.4354  0.4560  0.4560  0.5106  0.3378  0.3378
  0.4376  0.4376  0.3231  0.3231  0.3450  0.3997  0.4673

  free energy =  -0.144069904315E+04  energy without entropy=  -0.144073609637E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4967(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0601
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3881: real time    3.3884
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5244: real time    3.5428

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.3703821E-03  (-0.4693580E-03)
 number of electron     895.9999903 magnetization 
 augmentation part      199.4663124 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7618
  2.1617  2.1617  1.9932  1.6806  1.3582  1.3582  1.1754  1.1754  1.0616  1.0616
  0.9100  0.9100  0.7102  0.7102  0.7545  0.4744  0.4744  0.5794  0.5794  0.5106
  0.5106  0.2431  0.2431  0.4623  0.4623  0.4218  0.4218  0.4667  0.4667  0.4992
  0.3340  0.3340  0.4413  0.4413  0.3256  0.3256  0.3465  0.3996

  free energy =  -0.144069941354E+04  energy without entropy=  -0.144073653208E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4967(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0605
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2103: real time    2.2105
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2808: real time    2.2986

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.3107857E-04  (-0.4763976E-04)
 number of electron     895.9999903 magnetization 
 augmentation part      199.4663124 magnetization 

  free energy =  -0.144069944461E+04  energy without entropy=  -0.144073652176E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0578: real time    0.0578
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5596: real time    0.5600
    STRESS:  cpu time    0.2044: real time    0.2044
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0403: real time    0.0404
    MIXING:  cpu time    0.0082: real time    0.0082
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17428.32385-17093.26550-16984.27676  -159.53347  -363.98714  -105.89795
  Hartree  2333.69259  2654.71595  2739.10433  -100.19290  -349.24217   -53.46763
  E(xc)   -3987.51816 -3984.47287 -3986.25081     1.33750     0.50376     2.62838
  Local    2790.14885  2135.45802  1938.88972   255.47200   719.20350   141.46350
  n-local -2667.55504 -2667.55504 -2667.55504     0.00000     0.00000     0.00000
  augment  1409.05956  1409.05956  1409.05956     0.00000     0.00000     0.00000
  Kinetic 10487.55334 10473.13055 10490.18178     2.97135     0.10192     8.84910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.57418   -48.56081   -36.47869     0.05447     6.57987    -6.42460
  in kB     -27.40148   -34.49557   -25.91294     0.03869     4.67407    -4.56377
  external pressure =      -29.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.78 kB
  total pressure  =    -10.49 kB
  Total+kin.   -10.326     -15.234      -5.915       0.843       3.616       0.099


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.69944461 eV

  energy  without entropy=    -1440.73652176  energy(sigma->0) =    -1440.71180366
 
 d Force = 0.4280484E+00[ 0.290E+00, 0.566E+00]  d Energy = 0.4276882E+00 0.360E-03
 d Force = 0.5316955E+01[ 0.295E+01, 0.769E+01]  d Ewald  = 0.5318439E+01-0.148E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.1032


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9946
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0030

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.699445  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.300757 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5286: real time    0.6010
    FEWALD:  cpu time    0.0077: real time    0.0079

 real space projection operators:
  total allocation   :      36872.30 KBytes
  max/ min on nodes  :       4622.20       4588.03

    ORTHCH:  cpu time    0.2562: real time    0.2562
 Prediction of Wavefunctions ALPHA= 1.989 BETA=-0.993
     LOOP+:  cpu time   15.3793: real time   15.5951


--------------------------------------- Iteration   4968(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0586
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.7730: real time    3.7733
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.9000: real time    3.9220

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.3797705E+00  (-0.5948115E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4506022 magnetization 

  free energy =  -0.144107918399E+04  energy without entropy=  -0.144111345575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4968(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0614
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6407: real time    3.6410
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7783: real time    3.7971

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8589401E-02  (-0.9100324E-02)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4470261 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7619
  2.2169  2.2169  1.7966  1.7966  1.4376  1.2264  1.2264  1.0936  1.0936  0.8693
  0.8693  0.8971  0.6442  0.6442  0.7053  0.4465  0.4465  0.2249  0.2249  0.4298
  0.4298  0.5054  0.5054  0.4514  0.4514  0.5135  0.4008  0.4008  0.3267  0.3267
  0.3421  0.3421  0.4050  0.3793  0.3793

  free energy =  -0.144108777339E+04  energy without entropy=  -0.144112194028E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4968(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0619
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    3.3752: real time    3.3755
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5119: real time    3.5325

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3767891E-03  (-0.4681764E-03)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4474896 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7566
  2.2086  2.2086  1.8755  1.8755  1.2609  1.2374  1.2374  1.0787  1.0787  0.8691
  0.8691  0.8960  0.7339  0.7339  0.6844  0.4439  0.4439  0.5517  0.5517  0.4504
  0.4504  0.2119  0.2119  0.4558  0.4558  0.4002  0.4002  0.4756  0.4006  0.4006
  0.3339  0.3339  0.3082  0.3833  0.3634  0.3634

  free energy =  -0.144108815018E+04  energy without entropy=  -0.144112241653E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4968(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0468: real time    0.0904
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.2079: real time    2.2081
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2820: real time    2.3249

 eigenvalue-minimisations  :   904
 total energy-change (2. order) :-0.2800381E-04  (-0.5349106E-04)
 number of electron     895.9999995 magnetization 
 augmentation part      199.4474896 magnetization 

  free energy =  -0.144108817819E+04  energy without entropy=  -0.144112239127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0368: real time    0.0368
    FORNL :  cpu time    0.5564: real time    0.5568
    STRESS:  cpu time    0.2005: real time    0.2005
    FORCOR:  cpu time    0.0641: real time    0.0642
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17406.54519-17106.95215-16996.62086  -167.84606  -359.63440  -105.51780
  Hartree  2352.22068  2642.03583  2729.85594  -104.77741  -347.52902   -52.41812
  E(xc)   -3987.04162 -3984.17227 -3985.77391     1.53633     0.56143     2.66900
  Local    2748.70564  2160.96166  1959.60743   267.22996   713.65959   140.26419
  n-local -2666.63565 -2666.63565 -2666.63565     0.00000     0.00000     0.00000
  augment  1409.06578  1409.06578  1409.06578     0.00000     0.00000     0.00000
  Kinetic 10485.65095 10471.44399 10488.61057     3.58599     0.55762     8.50982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.21090   -49.88429   -37.52218    -0.27118     7.61522    -6.49291
  in kB     -28.56414   -35.43572   -26.65419    -0.19263     5.40954    -4.61229
  external pressure =      -30.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.77 kB
  total pressure  =    -11.45 kB
  Total+kin.   -11.426     -16.299      -6.620       0.894       4.367       0.125


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.08817819 eV

  energy  without entropy=    -1441.12239127  energy(sigma->0) =    -1441.09958255
 
 d Force = 0.3891895E+00[ 0.250E+00, 0.528E+00]  d Energy = 0.3887336E+00 0.456E-03
 d Force = 0.4250635E+01[ 0.186E+01, 0.664E+01]  d Ewald  = 0.4252196E+01-0.156E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.0997


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9951
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.088178  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.689491 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5256: real time    0.5806
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36860.77 KBytes
  max/ min on nodes  :       4618.97       4588.31

    ORTHCH:  cpu time    0.2561: real time    0.2561
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.993
     LOOP+:  cpu time   15.4017: real time   15.6480


--------------------------------------- Iteration   4969(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0374: real time    0.0575
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.7426: real time    3.7430
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8685: real time    3.8899

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.3370987E+00  (-0.5957088E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4331548 magnetization 

  free energy =  -0.144142524890E+04  energy without entropy=  -0.144145618734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4969(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0672
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6067: real time    3.6070
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7448: real time    3.7686

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8073854E-02  (-0.8574008E-02)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4273327 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7517
  2.2125  2.2125  1.8723  1.8723  1.2649  1.2649  1.1534  1.0553  1.0553  0.9755
  0.9755  1.0120  0.7831  0.7831  0.7076  0.5951  0.5951  0.4698  0.4698  0.2135
  0.2135  0.5102  0.5102  0.3855  0.3855  0.4585  0.4585  0.2745  0.4066  0.4066
  0.4501  0.3517  0.3517  0.4000  0.4000  0.3517  0.3517  0.3560

  free energy =  -0.144143332276E+04  energy without entropy=  -0.144146436372E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4969(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0596
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    3.4430: real time    3.4434
       DOS:  cpu time    0.0019: real time    0.0024
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5710: real time    3.5974

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3601335E-03  (-0.4427890E-03)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4286096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7556
  2.2066  2.2066  1.8826  1.8826  1.3110  1.3110  1.1881  1.0542  1.0542  1.0445
  1.0445  0.9272  0.9272  0.6775  0.6775  0.6898  0.4815  0.4815  0.6240  0.5691
  0.5691  0.2289  0.2289  0.3998  0.3998  0.4550  0.4550  0.4101  0.4101  0.2727
  0.4052  0.4052  0.4518  0.3321  0.3321  0.3645  0.3645  0.3562  0.3867

  free energy =  -0.144143368289E+04  energy without entropy=  -0.144146471004E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4969(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0414: real time    0.0693
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.1745: real time    2.1747
       DOS:  cpu time    0.0020: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    2.2432: real time    2.2729

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.2954512E-04  (-0.4483883E-04)
 number of electron     895.9999943 magnetization 
 augmentation part      199.4286096 magnetization 

  free energy =  -0.144143371243E+04  energy without entropy=  -0.144146472559E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0375: real time    0.0376
    FORNL :  cpu time    0.5511: real time    0.5513
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0400: real time    0.0402
    MIXING:  cpu time    0.0072: real time    0.0072
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17383.37838-17120.29816-17009.52110  -176.06333  -355.83987  -105.26427
  Hartree  2371.52141  2629.74662  2720.41009  -109.83475  -345.87775   -51.87967
  E(xc)   -3986.58350 -3983.90862 -3985.33233     1.73069     0.62082     2.67632
  Local    2705.14294  2185.62599  1981.06812   279.48895   708.58715   139.96622
  n-local -2665.72346 -2665.72346 -2665.72346     0.00000     0.00000     0.00000
  augment  1409.04482  1409.04482  1409.04482     0.00000     0.00000     0.00000
  Kinetic 10483.79712 10470.00902 10487.10903     4.10203     0.99705     8.00265
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -41.81054   -51.13528   -38.57631    -0.57641     8.48741    -6.49875
  in kB     -29.70046   -36.32437   -27.40300    -0.40946     6.02910    -4.61644
  external pressure =      -31.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.76 kB
  total pressure  =    -12.38 kB
  Total+kin.   -12.513     -17.294      -7.342       0.951       5.013       0.135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.43371243 eV

  energy  without entropy=    -1441.46472559  energy(sigma->0) =    -1441.44405015
 
 d Force = 0.3458855E+00[ 0.206E+00, 0.486E+00]  d Energy = 0.3455342E+00 0.351E-03
 d Force = 0.3077908E+01[ 0.670E+00, 0.549E+01]  d Ewald  = 0.3079539E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1015


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9956
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.433712  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.035025 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5210: real time    0.5794
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36853.31 KBytes
  max/ min on nodes  :       4615.59       4589.02

    ORTHCH:  cpu time    0.2566: real time    0.2566
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.994
     LOOP+:  cpu time   15.3587: real time   15.5883


--------------------------------------- Iteration   4970(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0585
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7578: real time    3.7581
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8843: real time    3.9060

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.2914610E+00  (-0.3833754E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.4139511 magnetization 

  free energy =  -0.144172514384E+04  energy without entropy=  -0.144175346674E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4970(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0612
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.6310: real time    3.6312
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0584: real time    0.0586
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7587: real time    3.7855

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.6713191E-02  (-0.7265058E-02)
 number of electron     895.9999793 magnetization 
 augmentation part      199.4123372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1629  2.1629  1.9855  1.6988  1.6988  1.3103  1.3103  1.1935  1.0035  1.0035
  0.8150  0.8150  0.6609  0.6609  0.6733  0.5055  0.5055  0.5072  0.5072  0.4517
  0.4517  0.2338  0.2338  0.3748  0.3748  0.4972  0.4355  0.4355  0.3897  0.3897
  0.3910  0.3542  0.3542  0.3397  0.3397  0.3474

  free energy =  -0.144173185703E+04  energy without entropy=  -0.144176058667E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4970(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0463: real time    0.0637
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.4070: real time    3.4073
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5481: real time    3.5666

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2772746E-03  (-0.3963643E-03)
 number of electron     895.9999793 magnetization 
 augmentation part      199.4127305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7659
  2.1876  2.0784  2.0784  1.7473  1.7473  1.3596  1.3596  1.2003  1.0002  1.0002
  0.8404  0.8404  0.7069  0.7069  0.5412  0.5412  0.5598  0.5598  0.4763  0.4763
  0.4115  0.4115  0.2273  0.2273  0.3638  0.3638  0.4617  0.4617  0.3949  0.3949
  0.4453  0.3349  0.3349  0.3769  0.3769  0.3717  0.3717

  free energy =  -0.144173213431E+04  energy without entropy=  -0.144176063575E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4970(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0617
    SETDIJ:  cpu time    0.0258: real time    0.0260
     EDDAV:  cpu time    2.1238: real time    2.1239
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1889: real time    2.2140

 eigenvalue-minimisations  :   856
 total energy-change (2. order) :-0.1378578E-04  (-0.4071516E-04)
 number of electron     895.9999793 magnetization 
 augmentation part      199.4127305 magnetization 

  free energy =  -0.144173214809E+04  energy without entropy=  -0.144176066822E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5687: real time    0.5690
    STRESS:  cpu time    0.1998: real time    0.1998
    FORCOR:  cpu time    0.0637: real time    0.0639
    FORHAR:  cpu time    0.0401: real time    0.0403
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17358.92893-17133.22775-17022.86100  -184.09263  -352.70071  -105.20157
  Hartree  2391.99735  2618.06246  2710.88993  -115.21375  -344.50134   -52.06184
  E(xc)   -3986.14040 -3983.66810 -3984.91671     1.92003     0.67896     2.64540
  Local    2659.38146  2209.43391  2003.27595   292.04695   704.26626   140.84894
  n-local -2664.86687 -2664.86687 -2664.86687     0.00000     0.00000     0.00000
  augment  1409.04115  1409.04115  1409.04115     0.00000     0.00000     0.00000
  Kinetic 10482.02638 10468.79224 10485.65695     4.49683     1.46768     7.33967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.12134   -52.06444   -39.41208    -0.84257     9.21085    -6.42940
  in kB     -30.63160   -36.98440   -27.99670    -0.59852     6.54300    -4.56718
  external pressure =      -31.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.75 kB
  total pressure  =    -13.12 kB
  Total+kin.   -13.410     -18.039      -7.919       1.024       5.565       0.138


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.73214809 eV

  energy  without entropy=    -1441.76066822  energy(sigma->0) =    -1441.74165480
 
 d Force = 0.2987477E+00[ 0.159E+00, 0.439E+00]  d Energy = 0.2984357E+00 0.312E-03
 d Force = 0.1818602E+01[-0.601E+00, 0.424E+01]  d Ewald  = 0.1820283E+01-0.168E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0823: real time    0.1021


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9962
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.732148  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.333461 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5229: real time    0.5763
    FEWALD:  cpu time    0.0088: real time    0.0090

 real space projection operators:
  total allocation   :      36849.23 KBytes
  max/ min on nodes  :       4616.16       4583.81

    ORTHCH:  cpu time    0.2597: real time    0.2597
 Prediction of Wavefunctions ALPHA= 1.991 BETA=-0.994
     LOOP+:  cpu time   15.3289: real time   15.5368


--------------------------------------- Iteration   4971(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0540: real time    0.0575
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7383: real time    3.7387
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8814: real time    3.8862

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.2408873E+00  (-0.4180390E-02)
 number of electron     895.9999637 magnetization 
 augmentation part      199.4016129 magnetization 

  free energy =  -0.144197302165E+04  energy without entropy=  -0.144200005016E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4971(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0434: real time    0.0620
    SETDIJ:  cpu time    0.0246: real time    0.0247
     EDDAV:  cpu time    3.6812: real time    3.6815
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0589: real time    0.0598
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.8180: real time    3.8391

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6577091E-02  (-0.7146131E-02)
 number of electron     895.9999637 magnetization 
 augmentation part      199.3968704 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7660
  2.1965  2.1551  1.8378  1.8378  1.8219  1.4631  1.3137  1.3137  0.9420  0.9420
  0.9261  0.9261  0.8188  0.8188  0.6210  0.6210  0.5309  0.5309  0.4363  0.4363
  0.4991  0.4991  0.3693  0.3693  0.5035  0.2639  0.2639  0.4542  0.4542  0.3979
  0.3979  0.4228  0.4228  0.3355  0.3355  0.3153  0.3842  0.3485  0.3485

  free energy =  -0.144197959874E+04  energy without entropy=  -0.144200672515E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4971(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0694
    SETDIJ:  cpu time    0.0249: real time    0.0253
     EDDAV:  cpu time    3.3106: real time    3.3120
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.4396: real time    3.4752

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.2615946E-03  (-0.3677367E-03)
 number of electron     895.9999637 magnetization 
 augmentation part      199.3976316 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7595
  2.0981  1.9446  1.9446  1.7425  1.7307  1.2221  1.2221  1.0527  1.0527  0.9344
  0.9344  0.6729  0.6729  0.6307  0.6307  0.4584  0.4584  0.6122  0.4725  0.4725
  0.4505  0.4505  0.2964  0.2964  0.2736  0.4307  0.4307  0.3579  0.3579  0.3383
  0.3383  0.4447  0.3994  0.3994  0.3568

  free energy =  -0.144197986034E+04  energy without entropy=  -0.144200697654E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4971(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0611
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    2.1479: real time    2.1481
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2199: real time    2.2373

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.2194549E-04  (-0.4174752E-04)
 number of electron     895.9999637 magnetization 
 augmentation part      199.3976316 magnetization 

  free energy =  -0.144197988228E+04  energy without entropy=  -0.144200693658E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0590
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5583: real time    0.5586
    STRESS:  cpu time    0.2015: real time    0.2016
    FORCOR:  cpu time    0.0651: real time    0.0652
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17333.31950-17145.67915-17036.51515  -191.85813  -350.30438  -105.40159
  Hartree  2413.36033  2606.89179  2701.14295  -120.85961  -343.16850   -52.87283
  E(xc)   -3985.71381 -3983.46138 -3984.53982     2.10677     0.73723     2.58026
  Local    2611.71447  2232.25179  2026.12303   304.78698   700.52214   142.88873
  n-local -2664.07337 -2664.07337 -2664.07337     0.00000     0.00000     0.00000
  augment  1409.03096  1409.03096  1409.03096     0.00000     0.00000     0.00000
  Kinetic 10480.31313 10467.85771 10484.31247     4.72614     1.96544     6.52743
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.31928   -52.81312   -40.15040    -1.09785     9.75192    -6.27800
  in kB     -31.48256   -37.51623   -28.52117    -0.77987     6.92736    -4.45963
  external pressure =      -32.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.74 kB
  total pressure  =    -13.77 kB
  Total+kin.   -14.241     -18.632      -8.436       1.088       5.999       0.141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.97988228 eV

  energy  without entropy=    -1442.00693658  energy(sigma->0) =    -1441.98890038
 
 d Force = 0.2479651E+00[ 0.107E+00, 0.389E+00]  d Energy = 0.2477342E+00 0.231E-03
 d Force = 0.4937672E+00[-0.193E+01, 0.292E+01]  d Ewald  = 0.4955069E+00-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0774: real time    0.0988


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9969
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.979882  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.581195 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5245: real time    0.5827
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36844.88 KBytes
  max/ min on nodes  :       4614.19       4584.66

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 1.992 BETA=-0.995
     LOOP+:  cpu time   15.2938: real time   15.4976


--------------------------------------- Iteration   4972(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0582
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.7655: real time    3.7658
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0026: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8918: real time    3.9137

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1868690E+00  (-0.4753154E-02)
 number of electron     895.9999572 magnetization 
 augmentation part      199.3870827 magnetization 

  free energy =  -0.144216672932E+04  energy without entropy=  -0.144219305218E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4972(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0608
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6643: real time    3.6646
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0588: real time    0.0588
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7931: real time    3.8197

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.6685211E-02  (-0.7226194E-02)
 number of electron     895.9999572 magnetization 
 augmentation part      199.3832038 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7662
  2.2183  1.9933  1.9933  1.7375  1.5448  1.3656  1.3656  1.2045  1.2045  0.9180
  0.9180  0.7250  0.7250  0.5944  0.5944  0.4569  0.4569  0.4582  0.4582  0.5169
  0.5169  0.5406  0.5406  0.5366  0.2869  0.2869  0.4365  0.4365  0.3769  0.3769
  0.3277  0.3277  0.3486  0.3486  0.4271  0.3927  0.3927

  free energy =  -0.144217341453E+04  energy without entropy=  -0.144219993185E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4972(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0612
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.4016: real time    3.4019
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0597: real time    0.0598
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.5316: real time    3.5589

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2770349E-03  (-0.3787308E-03)
 number of electron     895.9999572 magnetization 
 augmentation part      199.3832205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7697
  2.2193  2.0499  2.0499  1.8156  1.4544  1.4544  1.4464  1.1841  1.1841  0.9231
  0.9231  0.7457  0.7457  0.6449  0.6449  0.4568  0.4568  0.5520  0.5520  0.4492
  0.4492  0.5720  0.5720  0.4633  0.4633  0.2906  0.2906  0.4351  0.4351  0.3687
  0.3687  0.3343  0.3343  0.4280  0.3864  0.3864  0.3591  0.3591

  free energy =  -0.144217369157E+04  energy without entropy=  -0.144220007807E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4972(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0445: real time    0.0636
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1736: real time    2.1738
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.2449: real time    2.2646

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.1136761E-04  (-0.3942294E-04)
 number of electron     895.9999572 magnetization 
 augmentation part      199.3832205 magnetization 

  free energy =  -0.144217370294E+04  energy without entropy=  -0.144220018744E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0592: real time    0.0592
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5660: real time    0.5664
    STRESS:  cpu time    0.1962: real time    0.1962
    FORCOR:  cpu time    0.0635: real time    0.0636
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0003: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17306.68770-17157.60358-17050.35298  -199.29977  -348.72404  -105.93878
  Hartree  2435.68898  2596.28359  2691.33432  -126.96397  -342.29396   -54.23018
  E(xc)   -3985.31738 -3983.29622 -3984.21248     2.28689     0.79303     2.48127
  Local    2562.26695  2254.09834  2049.38339   317.84051   697.84629   146.01941
  n-local -2663.32486 -2663.32486 -2663.32486     0.00000     0.00000     0.00000
  augment  1408.99528  1408.99528  1408.99528     0.00000     0.00000     0.00000
  Kinetic 10478.67219 10467.17287 10483.03193     4.77230     2.50254     5.57319
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.33801   -53.30605   -40.77687    -1.36404    10.12385    -6.09508
  in kB     -32.20623   -37.86639   -28.96619    -0.96896     7.19156    -4.32969
  external pressure =      -33.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.72 kB
  total pressure  =    -14.29 kB
  Total+kin.   -14.962     -19.020      -8.884       1.126       6.325       0.109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.17370294 eV

  energy  without entropy=    -1442.20018744  energy(sigma->0) =    -1442.18253110
 
 d Force = 0.1938820E+00[ 0.523E-01, 0.335E+00]  d Energy = 0.1938207E+00 0.614E-04
 d Force =-0.8716331E+00[-0.330E+01, 0.156E+01]  d Ewald  =-0.8698975E+00-0.174E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9975
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.173703  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.775016 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5354: real time    0.5956
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36846.56 KBytes
  max/ min on nodes  :       4615.31       4585.78

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.993 BETA=-0.996
     LOOP+:  cpu time   15.4171: real time   15.6290


--------------------------------------- Iteration   4973(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0563
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7581: real time    3.7584
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8841: real time    3.9044

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1293284E+00  (-0.5295544E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.3725624 magnetization 

  free energy =  -0.144230301994E+04  energy without entropy=  -0.144232923054E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4973(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0607
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6756: real time    3.6758
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.8133: real time    3.8312

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7802252E-02  (-0.8382115E-02)
 number of electron     895.9999564 magnetization 
 augmentation part      199.3700902 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7709
  2.1764  2.1764  1.7417  1.7417  1.3670  1.3670  1.2072  1.2072  1.0581  1.0581
  0.8041  0.8041  0.5892  0.5892  0.6341  0.6341  0.4204  0.4204  0.5329  0.5329
  0.3668  0.3668  0.5010  0.5010  0.3021  0.3316  0.3316  0.3981  0.3981  0.3772
  0.3772  0.3532  0.4029  0.4552  0.4552

  free energy =  -0.144231082220E+04  energy without entropy=  -0.144233699860E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4973(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0711
    SETDIJ:  cpu time    0.0260: real time    0.0267
     EDDAV:  cpu time    3.4251: real time    3.4253
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0583: real time    0.0584
    MIXING:  cpu time    0.0077: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.5566: real time    3.5917

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3089903E-03  (-0.4411509E-03)
 number of electron     895.9999564 magnetization 
 augmentation part      199.3692354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7737
  2.1816  2.1816  1.7622  1.7622  1.6070  1.3048  1.3048  1.2007  1.0084  1.0084
  0.8083  0.8083  0.7167  0.7167  0.5842  0.5842  0.4296  0.4296  0.5054  0.5054
  0.5724  0.5009  0.5009  0.3580  0.3580  0.3035  0.3035  0.4033  0.4033  0.3793
  0.3793  0.3512  0.3512  0.4080  0.4355  0.4355

  free energy =  -0.144231113119E+04  energy without entropy=  -0.144233708471E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4973(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0598
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    2.3020: real time    2.3022
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.3640: real time    2.3901

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.4377311E-05  (-0.5517342E-04)
 number of electron     895.9999564 magnetization 
 augmentation part      199.3692354 magnetization 

  free energy =  -0.144231113556E+04  energy without entropy=  -0.144233730089E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5634: real time    0.5636
    STRESS:  cpu time    0.2003: real time    0.2003
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17279.18405-17168.96418-17064.24482  -206.37434  -348.01767  -106.88953
  Hartree  2458.21267  2586.57635  2681.19143  -133.28975  -341.74779   -56.32699
  E(xc)   -3984.96646 -3983.18765 -3983.94419     2.45988     0.84714     2.34149
  Local    2511.74252  2274.38990  2073.04898   330.96403   696.14525   150.45789
  n-local -2662.61424 -2662.61424 -2662.61424     0.00000     0.00000     0.00000
  augment  1408.90195  1408.90195  1408.90195     0.00000     0.00000     0.00000
  Kinetic 10477.15719 10466.83265 10481.83112     4.64903     3.10360     4.53220
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.38190   -53.69670   -41.46124    -1.59115    10.33053    -5.88495
  in kB     -32.94777   -38.14389   -29.45234    -1.13029     7.33838    -4.18042
  external pressure =      -33.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =    -14.80 kB
  Total+kin.   -15.718     -19.310      -9.384       1.169       6.544       0.042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.31113556 eV

  energy  without entropy=    -1442.33730089  energy(sigma->0) =    -1442.31985734
 
 d Force = 0.1373985E+00[-0.449E-02, 0.279E+00]  d Energy = 0.1374326E+00-0.341E-04
 d Force =-0.2252879E+01[-0.468E+01, 0.177E+00]  d Ewald  =-0.2251188E+01-0.169E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0815: real time    0.1359


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.311136  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.912448 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5349: real time    0.6071
    FEWALD:  cpu time    0.0083: real time    0.0085

 real space projection operators:
  total allocation   :      36839.67 KBytes
  max/ min on nodes  :       4616.16       4588.31

    ORTHCH:  cpu time    0.2555: real time    0.2555
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.997
     LOOP+:  cpu time   15.5685: real time   15.8437


--------------------------------------- Iteration   4974(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0596
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6993: real time    3.6996
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8255: real time    3.8487

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) :-0.7112240E-01  (-0.5763636E-02)
 number of electron     895.9999593 magnetization 
 augmentation part      199.3568520 magnetization 

  free energy =  -0.144238225359E+04  energy without entropy=  -0.144240730862E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4974(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0624
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6608: real time    3.6612
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0593: real time    0.0594
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7991: real time    3.8183

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7997099E-02  (-0.8617710E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.3589499 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7690
  2.1865  2.1865  1.8054  1.8054  1.6601  1.2699  1.2699  1.0743  1.0743  1.0088
  0.9210  0.9210  0.7719  0.7719  0.5919  0.5919  0.4145  0.4145  0.5061  0.5061
  0.6255  0.5520  0.5520  0.3453  0.3453  0.2808  0.3130  0.3130  0.5236  0.3772
  0.3772  0.4058  0.4058  0.4178  0.4178  0.4214  0.3913  0.4069

  free energy =  -0.144239025069E+04  energy without entropy=  -0.144241563529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4974(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0602
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    3.3092: real time    3.3095
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0594: real time    0.0596
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.4493: real time    3.4660

 eigenvalue-minimisations  :  1536
 total energy-change (2. order) :-0.3198183E-03  (-0.4244531E-03)
 number of electron     895.9999594 magnetization 
 augmentation part      199.3569367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7671
  2.2247  2.2247  1.8206  1.7591  1.7591  1.1836  1.1836  1.1389  1.1389  1.0078
  0.9242  0.9242  0.7348  0.7348  0.6020  0.6020  0.6539  0.6539  0.6224  0.4498
  0.4498  0.2989  0.2989  0.4373  0.4373  0.3557  0.3557  0.5130  0.5130  0.5180
  0.3073  0.3073  0.3859  0.3859  0.3827  0.3827  0.3826  0.4176  0.4437

  free energy =  -0.144239057051E+04  energy without entropy=  -0.144241588879E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4974(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0442: real time    0.0623
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.2542: real time    2.2544
       DOS:  cpu time    0.0018: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3252: real time    2.3441

 eigenvalue-minimisations  :   928
 total energy-change (2. order) :-0.2565583E-04  (-0.4519092E-04)
 number of electron     895.9999594 magnetization 
 augmentation part      199.3569367 magnetization 

  free energy =  -0.144239059616E+04  energy without entropy=  -0.144241599227E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0575: real time    0.0576
    FORLOC:  cpu time    0.0379: real time    0.0379
    FORNL :  cpu time    0.5639: real time    0.5641
    STRESS:  cpu time    0.2006: real time    0.2006
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17250.97187-17179.73350-17078.06712  -213.05425  -348.22787  -108.32925
  Hartree  2481.48566  2577.33098  2671.00037  -139.82813  -341.51934   -59.06438
  E(xc)   -3984.65331 -3983.13214 -3983.73424     2.62533     0.89736     2.16700
  Local    2459.96742  2293.74986  2096.89090   344.08951   695.46737   156.15767
  n-local -2662.06007 -2662.06007 -2662.06007     0.00000     0.00000     0.00000
  augment  1408.78022  1408.78022  1408.78022     0.00000     0.00000     0.00000
  Kinetic 10475.77078 10466.85414 10480.71418     4.34530     3.78007     3.41670
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.31264   -53.84199   -42.10721    -1.82223    10.39759    -5.65226
  in kB     -33.60892   -38.24710   -29.91121    -1.29444     7.38601    -4.01513
  external pressure =      -33.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =    -15.23 kB
  Total+kin.   -16.408     -19.402      -9.866       1.185       6.676      -0.058


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.39059616 eV

  energy  without entropy=    -1442.41599227  energy(sigma->0) =    -1442.39906153
 
 d Force = 0.7972493E-01[-0.619E-01, 0.221E+00]  d Energy = 0.7946060E-01 0.264E-03
 d Force =-0.3622369E+01[-0.605E+01,-0.120E+01]  d Ewald  =-0.3620741E+01-0.163E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0788: real time    0.1063


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9990
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0027

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.390596  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.991909 eV

  maximum distance moved by ions :      0.21E-02

    WAVPRE:  cpu time    0.5198: real time    0.5735
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36835.59 KBytes
  max/ min on nodes  :       4619.53       4584.66

    ORTHCH:  cpu time    0.2554: real time    0.2554
 Prediction of Wavefunctions ALPHA= 1.995 BETA=-0.998
     LOOP+:  cpu time   15.3365: real time   15.5412


--------------------------------------- Iteration   4975(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0373: real time    0.0581
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7935: real time    3.7938
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.9201: real time    3.9418

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1181914E-01  (-0.6458789E-02)
 number of electron     895.9999628 magnetization 
 augmentation part      199.3490215 magnetization 

  free energy =  -0.144240238965E+04  energy without entropy=  -0.144242597307E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4975(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0425: real time    0.0584
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.6089: real time    3.6094
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7460: real time    3.7629

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8596188E-02  (-0.9184971E-02)
 number of electron     895.9999628 magnetization 
 augmentation part      199.3458728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7622
  2.0295  2.0295  1.9400  1.5397  1.5397  1.2692  1.2692  0.9739  0.9739  1.0466
  1.0466  0.9009  0.9009  0.6431  0.6431  0.5617  0.5617  0.4168  0.4168  0.2323
  0.4005  0.4005  0.3428  0.3428  0.3429  0.3429  0.4152  0.4152  0.4026  0.4110
  0.4110  0.4454  0.4640  0.4640  0.4516  0.4516

  free energy =  -0.144241098584E+04  energy without entropy=  -0.144243447536E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4975(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0598
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.3406: real time    3.3409
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0590
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.4786: real time    3.4954

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.3570132E-03  (-0.4795267E-03)
 number of electron     895.9999628 magnetization 
 augmentation part      199.3460607 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7607
  2.0251  2.0251  1.9327  1.5304  1.5304  1.3446  1.3446  0.9907  0.9907  1.0259
  1.0259  0.9092  0.9092  0.6804  0.6804  0.5074  0.5074  0.5358  0.5358  0.2489
  0.4501  0.4501  0.3066  0.3066  0.3386  0.3386  0.4084  0.4084  0.3322  0.4622
  0.4622  0.4548  0.4548  0.4465  0.4019  0.4216  0.4216

  free energy =  -0.144241134285E+04  energy without entropy=  -0.144243495473E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4975(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0581
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.2959: real time    2.2964
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3580: real time    2.3819

 eigenvalue-minimisations  :   944
 total energy-change (2. order) :-0.2061677E-04  (-0.4900375E-04)
 number of electron     895.9999628 magnetization 
 augmentation part      199.3460607 magnetization 

  free energy =  -0.144241136347E+04  energy without entropy=  -0.144243492210E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0589: real time    0.0589
    FORLOC:  cpu time    0.0365: real time    0.0365
    FORNL :  cpu time    0.5626: real time    0.5630
    STRESS:  cpu time    0.2066: real time    0.2066
    FORCOR:  cpu time    0.0631: real time    0.0632
    FORHAR:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17222.22083-17189.89375-17091.70843  -219.32272  -349.37988  -110.32891
  Hartree  2505.22826  2568.96361  2660.92616  -146.45170  -341.47833   -62.58586
  E(xc)   -3984.38477 -3983.13113 -3983.58288     2.78141     0.94093     1.96040
  Local    2407.38888  2311.74528  2120.63048   357.06660   695.70580   163.31266
  n-local -2661.62193 -2661.62193 -2661.62193     0.00000     0.00000     0.00000
  augment  1408.62211  1408.62211  1408.62211     0.00000     0.00000     0.00000
  Kinetic 10474.56063 10467.25751 10479.68339     3.88547     4.51785     2.25892
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.05912   -53.68978   -42.68257    -2.04094    10.30637    -5.38278
  in kB     -34.13919   -38.13898   -30.31991    -1.44980     7.32122    -3.82370
  external pressure =      -34.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =    -15.52 kB
  Total+kin.   -16.981     -19.259     -10.308       1.183       6.706      -0.176


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.41136347 eV

  energy  without entropy=    -1442.43492210  energy(sigma->0) =    -1442.41921635
 
 d Force = 0.2124427E-01[-0.121E+00, 0.163E+00]  d Energy = 0.2076731E-01 0.477E-03
 d Force =-0.4951147E+01[-0.736E+01,-0.254E+01]  d Ewald  =-0.4949633E+01-0.151E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0791: real time    0.1371


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9997
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0015: real time    0.0041

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.411363  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1403.012676 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5188: real time    0.5835
    FEWALD:  cpu time    0.0084: real time    0.0086

 real space projection operators:
  total allocation   :      36846.00 KBytes
  max/ min on nodes  :       4619.95       4590.56

    ORTHCH:  cpu time    0.2578: real time    0.2578
 Prediction of Wavefunctions ALPHA= 1.997 BETA=-1.000
     LOOP+:  cpu time   15.4386: real time   15.6851


--------------------------------------- Iteration   4976(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0368: real time    0.0593
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    3.7743: real time    3.7746
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8999: real time    3.9236

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4540160E-01  (-0.4916500E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.3388036 magnetization 

  free energy =  -0.144236594125E+04  energy without entropy=  -0.144238688280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4976(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0607
    SETDIJ:  cpu time    0.0246: real time    0.0248
     EDDAV:  cpu time    3.6588: real time    3.6591
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time    3.7872: real time    3.8140

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7447685E-02  (-0.8033261E-02)
 number of electron     895.9999600 magnetization 
 augmentation part      199.3391682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7675
  2.0625  2.0625  1.8688  1.5793  1.5793  1.3772  1.3772  1.0465  1.0465  1.0503
  1.0503  0.8767  0.8767  0.8700  0.8700  0.5613  0.5613  0.5605  0.5605  0.4244
  0.4244  0.5862  0.2421  0.3098  0.3098  0.4393  0.4393  0.3375  0.3375  0.4890
  0.4728  0.4728  0.3866  0.3866  0.3672  0.4265  0.4265  0.4081  0.4081

  free energy =  -0.144237338894E+04  energy without entropy=  -0.144239421794E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4976(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0447: real time    0.0646
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.4257: real time    3.4260
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0593: real time    0.0593
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.5650: real time    3.5856

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2837634E-03  (-0.4187449E-03)
 number of electron     895.9999600 magnetization 
 augmentation part      199.3400677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7516
  2.1344  2.0670  1.6441  1.6441  1.2795  1.1028  1.1028  1.1162  1.1162  0.9509
  0.9509  0.6180  0.6180  0.7780  0.7780  0.4656  0.4656  0.5716  0.5716  0.2475
  0.3958  0.3958  0.3137  0.3137  0.3633  0.3633  0.4083  0.4083  0.4569  0.4569
  0.3974  0.4121  0.4654  0.4654  0.4676

  free energy =  -0.144237367270E+04  energy without entropy=  -0.144239455578E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4976(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0599
    SETDIJ:  cpu time    0.0259: real time    0.0259
     EDDAV:  cpu time    2.2783: real time    2.2785
       DOS:  cpu time    0.0017: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    2.3498: real time    2.3663

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2669564E-04  (-0.5134540E-04)
 number of electron     895.9999600 magnetization 
 augmentation part      199.3400677 magnetization 

  free energy =  -0.144237369940E+04  energy without entropy=  -0.144239463266E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0639: real time    0.0639
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5620: real time    0.5621
    STRESS:  cpu time    0.1995: real time    0.1995
    FORCOR:  cpu time    0.0649: real time    0.0651
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17193.10992-17199.43286-17105.07166  -225.17073  -351.48113  -112.95549
  Hartree  2529.02674  2561.48021  2651.51841  -153.28132  -341.95744   -66.68762
  E(xc)   -3984.15028 -3983.16716 -3983.47242     2.92586     0.97959     1.72423
  Local    2354.72623  2328.46470  2143.72344   369.97702   697.26228   171.73849
  n-local -2661.39844 -2661.39844 -2661.39844     0.00000     0.00000     0.00000
  augment  1408.48821  1408.48821  1408.48821     0.00000     0.00000     0.00000
  Kinetic 10473.57282 10468.08329 10478.75506     3.31626     5.26723     1.09667
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.47611   -53.11353   -43.08887    -2.23292    10.07054    -5.08372
  in kB     -34.43541   -37.72963   -30.60853    -1.58617     7.15369    -3.61126
  external pressure =      -34.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =    -15.59 kB
  Total+kin.   -17.332     -18.793     -10.640       1.171       6.643      -0.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.37369940 eV

  energy  without entropy=    -1442.39463266  energy(sigma->0) =    -1442.38067715
 
 d Force =-0.3720174E-01[-0.179E+00, 0.105E+00]  d Energy =-0.3766407E-01 0.462E-03
 d Force =-0.6209645E+01[-0.860E+01,-0.382E+01]  d Ewald  =-0.6208295E+01-0.135E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0779: real time    0.1006


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0005
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.373699  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.975012 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5239: real time    0.5771
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36849.80 KBytes
  max/ min on nodes  :       4620.80       4592.67

    ORTHCH:  cpu time    0.2541: real time    0.2541
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.5363: real time   15.7421


--------------------------------------- Iteration   4977(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0613
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.7021: real time    3.7024
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0589
    MIXING:  cpu time    0.0024: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8291: real time    3.8542

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1014881E+00  (-0.4733415E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.3389856 magnetization 

  free energy =  -0.144227218461E+04  energy without entropy=  -0.144228926775E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4977(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0417: real time    0.0618
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    3.6527: real time    3.6530
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0596: real time    0.0597
    MIXING:  cpu time    0.0079: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7901: real time    3.8111

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6966674E-02  (-0.7709676E-02)
 number of electron     895.9999594 magnetization 
 augmentation part      199.3360589 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7568
  2.1469  2.0950  1.6815  1.6815  1.2283  1.2283  1.2589  1.0991  1.0991  0.9685
  0.9685  0.8626  0.8626  0.6500  0.6500  0.6351  0.6351  0.4618  0.4618  0.2274
  0.5051  0.5051  0.3070  0.3070  0.4157  0.4157  0.5396  0.3564  0.3564  0.4288
  0.4288  0.3544  0.4554  0.4554  0.4703  0.3995  0.3995

  free energy =  -0.144227915128E+04  energy without entropy=  -0.144229652340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4977(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0596
    SETDIJ:  cpu time    0.0263: real time    0.0264
     EDDAV:  cpu time    3.3991: real time    3.3994
       DOS:  cpu time    0.0018: real time    0.0024
    CHARGE:  cpu time    0.0598: real time    0.0600
    MIXING:  cpu time    0.0077: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.5303: real time    3.5560

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2798635E-03  (-0.4301292E-03)
 number of electron     895.9999594 magnetization 
 augmentation part      199.3360071 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7549
  2.1211  2.0742  1.6635  1.6635  1.2681  1.2681  1.2723  1.1376  1.1376  0.9695
  0.9695  0.9155  0.9155  0.6632  0.6632  0.7081  0.7081  0.4687  0.4687  0.2077
  0.4385  0.4385  0.5060  0.5060  0.5319  0.3163  0.3163  0.4425  0.4425  0.3072
  0.4068  0.4068  0.3587  0.3587  0.3612  0.4131  0.4131  0.4581

  free energy =  -0.144227943115E+04  energy without entropy=  -0.144229683954E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4977(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0422: real time    0.0653
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.2214: real time    2.2216
       DOS:  cpu time    0.0021: real time    0.0028
    --------------------------------------------
      LOOP:  cpu time    2.2911: real time    2.3161

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.7559698E-05  (-0.5092902E-04)
 number of electron     895.9999594 magnetization 
 augmentation part      199.3360071 magnetization 

  free energy =  -0.144227943871E+04  energy without entropy=  -0.144229685905E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0600: real time    0.0600
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5634: real time    0.5635
    STRESS:  cpu time    0.2041: real time    0.2041
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0415
    MIXING:  cpu time    0.0076: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17163.82176-17208.34722-17118.07843  -230.59262  -354.52375  -116.26886
  Hartree  2552.86342  2554.86965  2641.88886  -160.20234  -342.96242   -71.52178
  E(xc)   -3983.96456 -3983.25313 -3983.41457     3.05354     1.01358     1.46188
  Local    2302.04343  2343.82270  2166.90550   382.69484   700.17867   181.63163
  n-local -2661.37143 -2661.37143 -2661.37143     0.00000     0.00000     0.00000
  augment  1408.34331  1408.34331  1408.34331     0.00000     0.00000     0.00000
  Kinetic 10472.84062 10469.30472 10477.94942     2.66831     5.99092    -0.04467
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.69845   -52.26288   -43.40882    -2.37827     9.69701    -4.74180
  in kB     -34.59334   -37.12537   -30.83581    -1.68943     6.88835    -3.36838
  external pressure =      -34.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.66 kB
  total pressure  =    -15.53 kB
  Total+kin.   -17.554     -18.113     -10.919       1.162       6.492      -0.449


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.27943871 eV

  energy  without entropy=    -1442.29685905  energy(sigma->0) =    -1442.28524549
 
 d Force =-0.9419695E-01[-0.236E+00, 0.475E-01]  d Energy =-0.9426069E-01 0.637E-04
 d Force =-0.7368206E+01[-0.974E+01,-0.500E+01]  d Ewald  =-0.7367033E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0783: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0012
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.279439  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.880751 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5329: real time    0.5873
    FEWALD:  cpu time    0.0088: real time    0.0088

 real space projection operators:
  total allocation   :      36851.77 KBytes
  max/ min on nodes  :       4624.03       4592.95

    ORTHCH:  cpu time    0.2537: real time    0.2537
 Prediction of Wavefunctions ALPHA= 2.000 BETA=-1.003
     LOOP+:  cpu time   15.3890: real time   15.6240


--------------------------------------- Iteration   4978(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0369: real time    0.0594
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.7773: real time    3.7775
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.9032: real time    3.9266

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.1566057E+00  (-0.5369661E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.3346586 magnetization 

  free energy =  -0.144212282546E+04  energy without entropy=  -0.144213728541E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4978(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0343: real time    0.0687
    SETDIJ:  cpu time    0.0255: real time    0.0255
     EDDAV:  cpu time    3.6323: real time    3.6326
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0078: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.7610: real time    3.7964

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7491529E-02  (-0.8151777E-02)
 number of electron     895.9999694 magnetization 
 augmentation part      199.3324333 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7606
  2.1421  2.0390  1.6825  1.6825  1.2860  1.2860  1.1478  1.1478  1.0563  1.0563
  0.9388  0.7484  0.7484  0.6462  0.6462  0.1702  0.6362  0.6362  0.5705  0.5705
  0.4488  0.4488  0.4283  0.4283  0.2703  0.2703  0.3434  0.3434  0.4471  0.3717
  0.3717  0.4084  0.4084  0.3774  0.4168

  free energy =  -0.144213031699E+04  energy without entropy=  -0.144214473289E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4978(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0345: real time    0.0604
    SETDIJ:  cpu time    0.0261: real time    0.0261
     EDDAV:  cpu time    3.3753: real time    3.3756
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0581: real time    0.0583
    MIXING:  cpu time    0.0070: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    3.5033: real time    3.5305

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.2817574E-03  (-0.4546730E-03)
 number of electron     895.9999694 magnetization 
 augmentation part      199.3344213 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7621
  2.0654  2.0378  1.7268  1.6293  1.6293  1.1929  1.1929  1.0861  1.0861  1.0375
  1.0375  0.7454  0.7454  0.6482  0.6482  0.6812  0.6812  0.1690  0.5776  0.5776
  0.4717  0.4717  0.4288  0.4288  0.3443  0.3443  0.2698  0.2698  0.4225  0.4225
  0.3568  0.3568  0.4122  0.4122  0.4132  0.4132

  free energy =  -0.144213059875E+04  energy without entropy=  -0.144214502568E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4978(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0450: real time    0.0617
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    2.2845: real time    2.2847
       DOS:  cpu time    0.0018: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3565: real time    2.3738

 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1208478E-04  (-0.5916009E-04)
 number of electron     895.9999694 magnetization 
 augmentation part      199.3344213 magnetization 

  free energy =  -0.144213061083E+04  energy without entropy=  -0.144214498776E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0579: real time    0.0579
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5674: real time    0.5675
    STRESS:  cpu time    0.1987: real time    0.1987
    FORCOR:  cpu time    0.0639: real time    0.0640
    FORHAR:  cpu time    0.0402: real time    0.0403
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17134.54163-17216.63766-17130.67192  -235.58340  -358.48607  -120.32137
  Hartree  2576.63793  2549.09718  2632.13674  -167.27471  -344.38594   -76.94220
  E(xc)   -3983.84952 -3983.40860 -3983.42631     3.16232     1.04913     1.16904
  Local    2249.52713  2357.81099  2189.95425   395.25000   704.43192   192.78873
  n-local -2661.61150 -2661.61150 -2661.61150     0.00000     0.00000     0.00000
  augment  1408.13592  1408.13592  1408.13592     0.00000     0.00000     0.00000
  Kinetic 10472.35764 10470.92878 10477.29412     1.97287     6.62888    -1.11358
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.97551   -51.31637   -43.82018    -2.47291     9.23791    -4.41937
  in kB     -34.79016   -36.45300   -31.12802    -1.75665     6.56223    -3.13934
  external pressure =      -34.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.64 kB
  total pressure  =    -15.48 kB
  Total+kin.   -17.822     -17.348     -11.272       1.156       6.289      -0.625


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1442.13061083 eV

  energy  without entropy=    -1442.14498776  energy(sigma->0) =    -1442.13540314
 
 d Force =-0.1489410E+00[-0.290E+00,-0.774E-02]  d Energy =-0.1488279E+00-0.113E-03
 d Force =-0.8396989E+01[-0.107E+02,-0.606E+01]  d Ewald  =-0.8396028E+01-0.961E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0803: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0019
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0017

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1442.130611  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.731923 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5219: real time    0.5759
    FEWALD:  cpu time    0.0087: real time    0.0088

 real space projection operators:
  total allocation   :      36866.11 KBytes
  max/ min on nodes  :       4627.12       4594.22

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.002 BETA=-1.005
     LOOP+:  cpu time   15.4721: real time   15.6841


--------------------------------------- Iteration   4979(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0582
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.7593: real time    3.7596
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8872: real time    3.9089

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.2081862E+00  (-0.5546922E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.3328708 magnetization 

  free energy =  -0.144192241259E+04  energy without entropy=  -0.144193467749E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4979(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0599
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6293: real time    3.6296
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7668: real time    3.7841

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.7613425E-02  (-0.8310456E-02)
 number of electron     895.9999901 magnetization 
 augmentation part      199.3331619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7652
  2.0936  2.0649  1.7336  1.7336  1.3979  1.3979  1.2072  1.2072  1.1780  1.1780
  0.9668  0.7884  0.7884  0.7373  0.7373  0.6181  0.6181  0.6571  0.2040  0.5857
  0.5857  0.4295  0.4295  0.4598  0.4598  0.2857  0.2857  0.3296  0.3296  0.4365
  0.4365  0.4554  0.4132  0.4132  0.3481  0.3481  0.3504  0.3902

  free energy =  -0.144193002602E+04  energy without entropy=  -0.144194251195E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4979(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0619
    SETDIJ:  cpu time    0.0264: real time    0.0265
     EDDAV:  cpu time    3.4705: real time    3.4707
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.6096: real time    3.6283

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3187150E-03  (-0.4570405E-03)
 number of electron     895.9999901 magnetization 
 augmentation part      199.3339133 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7647
  2.0981  2.0981  1.7145  1.7145  1.4146  1.4146  1.2287  1.2287  1.2935  1.0739
  1.0238  0.8494  0.8494  0.7121  0.7121  0.5961  0.5961  0.6885  0.2065  0.5845
  0.5845  0.4740  0.4740  0.4094  0.4094  0.4911  0.4911  0.2901  0.2901  0.3053
  0.3053  0.3399  0.3399  0.4478  0.4478  0.4177  0.4177  0.3948  0.3948

  free energy =  -0.144193034473E+04  energy without entropy=  -0.144194277809E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4979(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0591
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    2.2600: real time    2.2602
       DOS:  cpu time    0.0017: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    2.3302: real time    2.3472

 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1282156E-04  (-0.5097708E-04)
 number of electron     895.9999901 magnetization 
 augmentation part      199.3339133 magnetization 

  free energy =  -0.144193035756E+04  energy without entropy=  -0.144194281496E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0377: real time    0.0377
    FORNL :  cpu time    0.5620: real time    0.5622
    STRESS:  cpu time    0.2021: real time    0.2021
    FORCOR:  cpu time    0.0641: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0073: real time    0.0074
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17105.45216-17224.31131-17142.82018  -240.13279  -363.33255  -125.15671
  Hartree  2600.42107  2543.86503  2622.96553  -174.39930  -346.37667   -82.90003
  E(xc)   -3983.79720 -3983.62016 -3983.49765     3.25701     1.08286     0.85430
  Local    2197.45300  2370.87668  2212.19850   407.53577   710.14585   205.21331
  n-local -2662.07740 -2662.07740 -2662.07740     0.00000     0.00000     0.00000
  augment  1407.88951  1407.88951  1407.88951     0.00000     0.00000     0.00000
  Kinetic 10472.15558 10472.89569 10476.81371     1.24031     7.13383    -2.10408
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.03909   -50.11344   -44.15948    -2.49899     8.65332    -4.09322
  in kB     -34.83532   -35.59849   -31.36905    -1.77518     6.14695    -2.90765
  external pressure =      -33.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =    -15.30 kB
  Total+kin.   -17.943     -16.387     -11.582       1.165       6.008      -0.817


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.93035756 eV

  energy  without entropy=    -1441.94281496  energy(sigma->0) =    -1441.93451002
 
 d Force =-0.2002905E+00[-0.341E+00,-0.596E-01]  d Energy =-0.2002533E+00-0.372E-04
 d Force =-0.9267969E+01[-0.116E+02,-0.696E+01]  d Ewald  =-0.9267234E+01-0.736E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0982


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0025
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.930358  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.531670 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5307: real time    0.5848
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36862.17 KBytes
  max/ min on nodes  :       4626.42       4592.95

    ORTHCH:  cpu time    0.2606: real time    0.2606
 Prediction of Wavefunctions ALPHA= 2.003 BETA=-1.006
     LOOP+:  cpu time   15.5511: real time   15.7341


--------------------------------------- Iteration   4980(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0601
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    3.7205: real time    3.7208
       DOS:  cpu time    0.0022: real time    0.0197
    CHARGE:  cpu time    0.0582: real time    0.0656
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8471: real time    3.8954

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.2569448E+00  (-0.6102786E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.3373062 magnetization 

  free energy =  -0.144167339993E+04  energy without entropy=  -0.144168488586E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4980(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0452: real time    0.1495
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.6097: real time    3.6102
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.7482: real time    3.8534

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.8179148E-02  (-0.8839593E-02)
 number of electron     896.0000119 magnetization 
 augmentation part      199.3391185 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7816
  2.0406  1.9562  1.9562  1.7435  1.7435  1.4118  1.2960  1.2960  1.1020  0.8929
  0.8929  0.7552  0.7552  0.7543  0.6762  0.6762  0.5282  0.5282  0.5625  0.5625
  0.2304  0.2752  0.2752  0.3887  0.3887  0.4246  0.4246  0.3383  0.3383  0.3891
  0.3891  0.4741  0.4288  0.4288  0.3716  0.4405

  free energy =  -0.144168157907E+04  energy without entropy=  -0.144169303034E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4980(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0581
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.4672: real time    3.4675
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0588: real time    0.0590
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5961: real time    3.6202

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3674901E-03  (-0.5108028E-03)
 number of electron     896.0000119 magnetization 
 augmentation part      199.3386569 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  1.9723  1.9723  2.0227  1.7511  1.7511  1.3221  1.3221  1.3107  1.0967  0.9168
  0.9168  0.7676  0.7676  0.7765  0.7765  0.7808  0.4796  0.4796  0.6166  0.6166
  0.4337  0.4337  0.2280  0.3489  0.3489  0.4455  0.4455  0.4923  0.2841  0.2841
  0.3313  0.3313  0.4254  0.4254  0.4011  0.4011  0.4355

  free energy =  -0.144168194656E+04  energy without entropy=  -0.144169347340E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4980(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0346: real time    0.0595
    SETDIJ:  cpu time    0.0262: real time    0.0264
     EDDAV:  cpu time    2.3314: real time    2.3316
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3943: real time    2.4198

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.3904408E-04  (-0.5927653E-04)
 number of electron     896.0000119 magnetization 
 augmentation part      199.3386569 magnetization 

  free energy =  -0.144168198561E+04  energy without entropy=  -0.144169345101E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5605: real time    0.5606
    STRESS:  cpu time    0.1998: real time    0.1999
    FORCOR:  cpu time    0.0647: real time    0.0647
    FORHAR:  cpu time    0.0430: real time    0.0432
    MIXING:  cpu time    0.0072: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17076.73083-17231.38141-17154.51546  -244.22426  -369.01547  -130.80840
  Hartree  2623.66121  2539.53754  2614.06446  -181.39436  -348.81429   -89.35631
  E(xc)   -3983.79255 -3983.86602 -3983.60650     3.33425     1.11187     0.51923
  Local    2146.54558  2382.69040  2233.99451   419.35692   717.16491   218.88137
  n-local -2662.82302 -2662.82302 -2662.82302     0.00000     0.00000     0.00000
  augment  1407.66711  1407.66711  1407.66711     0.00000     0.00000     0.00000
  Kinetic 10472.25630 10475.15908 10476.54702     0.49669     7.47848    -2.95929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.84767   -48.64779   -44.30336    -2.43077     7.92549    -3.72341
  in kB     -34.69934   -34.55736   -31.47125    -1.72672     5.62994    -2.64495
  external pressure =      -33.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =    -14.96 kB
  Total+kin.   -17.884     -15.226     -11.761       1.206       5.634      -0.990


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.68198561 eV

  energy  without entropy=    -1441.69345101  energy(sigma->0) =    -1441.68580741
 
 d Force =-0.2483693E+00[-0.389E+00,-0.107E+00]  d Energy =-0.2483719E+00 0.261E-05
 d Force =-0.9956237E+01[-0.122E+02,-0.769E+01]  d Ewald  =-0.9955720E+01-0.517E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0806: real time    0.0998


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0032
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0023

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.681986  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1402.283298 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5388: real time    0.5912
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4628.11       4592.11

    ORTHCH:  cpu time    0.2602: real time    0.2602
 Prediction of Wavefunctions ALPHA= 2.005 BETA=-1.008
     LOOP+:  cpu time   15.5502: real time   15.8604


--------------------------------------- Iteration   4981(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0398: real time    0.0562
    SETDIJ:  cpu time    0.0254: real time    0.0255
     EDDAV:  cpu time    3.7629: real time    3.7637
       DOS:  cpu time    0.0023: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0021: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8919: real time    3.9098

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.3002546E+00  (-0.4846491E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.3466210 magnetization 

  free energy =  -0.144138169195E+04  energy without entropy=  -0.144139266286E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4981(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0602
    SETDIJ:  cpu time    0.0243: real time    0.0244
     EDDAV:  cpu time    3.6542: real time    3.6545
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0080: real time    0.0081
    --------------------------------------------
      LOOP:  cpu time    3.7830: real time    3.8085

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7503865E-02  (-0.8166033E-02)
 number of electron     896.0000241 magnetization 
 augmentation part      199.3460682 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7814
  2.0634  1.9484  1.9484  1.7969  1.7969  1.4212  1.4212  1.1506  1.1506  1.0073
  1.0073  0.8496  0.8496  0.7440  0.7440  0.7206  0.7206  0.5331  0.5331  0.6124
  0.6124  0.2160  0.4406  0.4406  0.5198  0.5198  0.3579  0.3579  0.2819  0.2819
  0.4046  0.4046  0.4308  0.4308  0.2856  0.3923  0.3923  0.3470  0.3405

  free energy =  -0.144138919582E+04  energy without entropy=  -0.144140032666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4981(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0355: real time    0.0586
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.3570: real time    3.3573
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0609: real time    0.0610
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.4888: real time    3.5127

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2886962E-03  (-0.4323244E-03)
 number of electron     896.0000241 magnetization 
 augmentation part      199.3459406 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  1.9999  1.9999  1.9457  1.9457  1.6133  1.6133  1.3028  0.9980  0.9980  1.0498
  0.8294  0.8294  0.6430  0.6430  0.7197  0.7197  0.5671  0.5671  0.4978  0.4978
  0.2320  0.2320  0.4136  0.4136  0.4934  0.4934  0.3486  0.3486  0.3501  0.3501
  0.3230  0.4336  0.3949  0.3949  0.3631

  free energy =  -0.144138948451E+04  energy without entropy=  -0.144140060171E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4981(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0437: real time    0.0604
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    2.1881: real time    2.1883
       DOS:  cpu time    0.0019: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2593: real time    2.2765

 eigenvalue-minimisations  :   888
 total energy-change (2. order) :-0.3224817E-04  (-0.4669559E-04)
 number of electron     896.0000241 magnetization 
 augmentation part      199.3459406 magnetization 

  free energy =  -0.144138951676E+04  energy without entropy=  -0.144140063865E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0581: real time    0.0581
    FORLOC:  cpu time    0.0388: real time    0.0388
    FORNL :  cpu time    0.5651: real time    0.5653
    STRESS:  cpu time    0.1975: real time    0.1975
    FORCOR:  cpu time    0.0650: real time    0.0652
    FORHAR:  cpu time    0.0417: real time    0.0418
    MIXING:  cpu time    0.0066: real time    0.0067
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17048.55173-17237.86465-17165.77343  -247.83243  -375.47358  -137.29895
  Hartree  2646.37069  2536.00328  2605.25060  -188.49211  -351.54634   -96.65014
  E(xc)   -3983.85566 -3984.15549 -3983.76165     3.39308     1.14205     0.16712
  Local    2096.84899  2393.30498  2255.44250   430.92044   725.37333   234.12103
  n-local -2663.81756 -2663.81756 -2663.81756     0.00000     0.00000     0.00000
  augment  1407.42459  1407.42459  1407.42459     0.00000     0.00000     0.00000
  Kinetic 10472.68230 10477.63389 10476.50771    -0.27193     7.64052    -3.67355
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52987   -47.10245   -44.35872    -2.28295     7.13599    -3.33449
  in kB     -34.47359   -33.45961   -31.51058    -1.62172     5.06911    -2.36868
  external pressure =      -33.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =    -14.54 kB
  Total+kin.   -17.733     -14.000     -11.885       1.267       5.227      -1.154


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.38951676 eV

  energy  without entropy=    -1441.40063865  energy(sigma->0) =    -1441.39322406
 
 d Force =-0.2926534E+00[-0.433E+00,-0.152E+00]  d Energy =-0.2924688E+00-0.185E-03
 d Force =-0.1043810E+02[-0.127E+02,-0.822E+01]  d Ewald  =-0.1043779E+02-0.314E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0976


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0037
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.389517  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.990829 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5230: real time    0.5784
    FEWALD:  cpu time    0.0089: real time    0.0090

 real space projection operators:
  total allocation   :      36864.00 KBytes
  max/ min on nodes  :       4629.52       4592.53

    ORTHCH:  cpu time    0.2594: real time    0.2594
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.009
     LOOP+:  cpu time   15.3650: real time   15.5658


--------------------------------------- Iteration   4982(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0586
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.7671: real time    3.7675
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0594: real time    0.0595
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    3.8951: real time    3.9169

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3386906E+00  (-0.3841580E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.3552877 magnetization 

  free energy =  -0.144105079395E+04  energy without entropy=  -0.144106121546E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4982(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0587
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.6966: real time    3.6969
       DOS:  cpu time    0.0017: real time    0.0019
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.8331: real time    3.8495

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6698471E-02  (-0.7414010E-02)
 number of electron     896.0000199 magnetization 
 augmentation part      199.3553491 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7915
  2.0461  2.0461  1.9389  1.9389  1.6121  1.6121  1.4474  1.1451  1.1451  0.9091
  0.9091  0.9243  0.6984  0.6984  0.7599  0.7599  0.5978  0.5978  0.5005  0.5005
  0.4546  0.4546  0.2318  0.2318  0.5048  0.5048  0.3616  0.3616  0.4748  0.2889
  0.3314  0.3314  0.4205  0.4055  0.4055  0.3614  0.3740

  free energy =  -0.144105749242E+04  energy without entropy=  -0.144106770203E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4982(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0594
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.3285: real time    3.3288
       DOS:  cpu time    0.0018: real time    0.0019
    CHARGE:  cpu time    0.0591: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.4664: real time    3.4830

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.3006547E-03  (-0.4199834E-03)
 number of electron     896.0000199 magnetization 
 augmentation part      199.3557117 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.1310  1.9412  1.9412  1.8850  1.6782  1.6782  1.4911  1.1643  1.0402  0.9722
  0.9722  0.8916  0.7121  0.7121  0.7615  0.7615  0.6128  0.6128  0.5243  0.5243
  0.5188  0.5188  0.4238  0.4238  0.2475  0.2475  0.4585  0.4585  0.3592  0.3592
  0.3180  0.3180  0.2893  0.4283  0.4070  0.4070  0.3592  0.3794

  free energy =  -0.144105779307E+04  energy without entropy=  -0.144106831039E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4982(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0579
    SETDIJ:  cpu time    0.0260: real time    0.0260
     EDDAV:  cpu time    2.2544: real time    2.2546
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3174: real time    2.3407

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.2366243E-04  (-0.4648257E-04)
 number of electron     896.0000199 magnetization 
 augmentation part      199.3557117 magnetization 

  free energy =  -0.144105781673E+04  energy without entropy=  -0.144106820798E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5614: real time    0.5616
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -17021.07809-17243.78221-17176.63628  -250.92070  -382.63302  -144.63872
  Hartree  2668.48943  2533.02510  2596.93153  -195.41308  -355.10709  -104.29796
  E(xc)   -3983.98065 -3984.49085 -3983.96136     3.43438     1.16905    -0.18796
  Local    2048.60537  2402.98677  2276.15711   441.93248   735.26429   250.45314
  n-local -2665.02754 -2665.02754 -2665.02754     0.00000     0.00000     0.00000
  augment  1407.15528  1407.15528  1407.15528     0.00000     0.00000     0.00000
  Kinetic 10473.39092 10480.27650 10476.65747    -1.06384     7.61755    -4.26593
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.07676   -45.48842   -44.35527    -2.03076     6.31079    -2.93743
  in kB     -34.15172   -32.31307   -31.50813    -1.44257     4.48292    -2.08662
  external pressure =      -32.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.60 kB
  total pressure  =    -14.06 kB
  Total+kin.   -17.483     -12.720     -11.975       1.365       4.804      -1.311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1441.05781673 eV

  energy  without entropy=    -1441.06820798  energy(sigma->0) =    -1441.06128048
 
 d Force =-0.3317246E+00[-0.472E+00,-0.191E+00]  d Energy =-0.3317000E+00-0.245E-04
 d Force =-0.1069365E+02[-0.129E+02,-0.852E+01]  d Ewald  =-0.1069352E+02-0.135E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0962


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0042
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1441.057817  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.659129 eV

  maximum distance moved by ions :      0.22E-02

    WAVPRE:  cpu time    0.5325: real time    0.5869
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36852.47 KBytes
  max/ min on nodes  :       4626.70       4592.53

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.007 BETA=-1.010
     LOOP+:  cpu time   15.4554: real time   15.6475


--------------------------------------- Iteration   4983(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0597
    SETDIJ:  cpu time    0.0256: real time    0.0258
     EDDAV:  cpu time    3.7520: real time    3.7523
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0023: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8794: real time    3.9020

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3722554E+00  (-0.3837878E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.3663794 magnetization 

  free energy =  -0.144068553771E+04  energy without entropy=  -0.144069355529E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4983(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0347: real time    0.0588
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6830: real time    3.6833
       DOS:  cpu time    0.0018: real time    0.0020
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8116: real time    3.8367

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6837699E-02  (-0.7416174E-02)
 number of electron     896.0000059 magnetization 
 augmentation part      199.3664321 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.0985  2.0013  2.0013  1.7853  1.7853  1.8182  1.1897  1.1897  0.9128  0.9128
  0.8284  0.8284  0.8053  0.8053  0.6392  0.6392  0.1540  0.4927  0.4927  0.6582
  0.4581  0.4581  0.3864  0.3864  0.4995  0.4995  0.2745  0.3020  0.3553  0.3553
  0.4525  0.3444  0.3664  0.3933  0.4196

  free energy =  -0.144069237541E+04  energy without entropy=  -0.144070058371E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4983(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0631
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.4103: real time    3.4105
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0598: real time    0.0599
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.5488: real time    3.5682

 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2958364E-03  (-0.3986977E-03)
 number of electron     896.0000059 magnetization 
 augmentation part      199.3674065 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7947
  2.0992  2.0124  2.0124  1.7755  1.7755  1.8486  1.1768  1.1768  0.9344  0.9344
  0.8522  0.8522  0.7854  0.7854  0.6448  0.6448  0.7391  0.1402  0.5451  0.5451
  0.4610  0.4610  0.4905  0.4905  0.4283  0.4283  0.3762  0.3762  0.3646  0.3646
  0.2956  0.2956  0.3425  0.3425  0.3916  0.4202

  free energy =  -0.144069267125E+04  energy without entropy=  -0.144070095040E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4983(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0446: real time    0.0623
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    2.1167: real time    2.1170
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.1895: real time    2.2079

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.3474561E-06  (-0.4233998E-04)
 number of electron     896.0000059 magnetization 
 augmentation part      199.3674065 magnetization 

  free energy =  -0.144069267160E+04  energy without entropy=  -0.144070098684E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0374: real time    0.0374
    FORNL :  cpu time    0.5612: real time    0.5613
    STRESS:  cpu time    0.2007: real time    0.2007
    FORCOR:  cpu time    0.0648: real time    0.0650
    FORHAR:  cpu time    0.0416: real time    0.0423
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16994.46474-17249.15602-17187.16848  -253.44113  -390.40716  -152.82387
  Hartree  2689.60461  2530.78635  2588.50680  -202.23154  -359.21986  -112.49063
  E(xc)   -3984.15972 -3984.86181 -3984.19405     3.45895     1.19105    -0.54523
  Local    2002.33090  2411.52064  2296.74683   452.44142   746.46293   268.04055
  n-local -2666.43420 -2666.43420 -2666.43420     0.00000     0.00000     0.00000
  augment  1406.87470  1406.87470  1406.87470     0.00000     0.00000     0.00000
  Kinetic 10474.40610 10483.03904 10477.02254    -1.87788     7.42313    -4.72391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.47383   -43.86279   -44.27735    -1.65018     5.45009    -2.54309
  in kB     -33.72343   -31.15829   -31.45278    -1.17222     3.87152    -1.80650
  external pressure =      -32.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =    -13.52 kB
  Total+kin.   -17.117     -11.427     -12.019       1.518       4.366      -1.460


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.69267160 eV

  energy  without entropy=    -1440.70098684  energy(sigma->0) =    -1440.69544334
 
 d Force =-0.3649396E+00[-0.505E+00,-0.225E+00]  d Energy =-0.3651451E+00 0.206E-03
 d Force =-0.1070756E+02[-0.128E+02,-0.858E+01]  d Ewald  =-0.1070760E+02 0.330E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0987


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0018

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.692672  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1401.293984 eV

  maximum distance moved by ions :      0.23E-02

    WAVPRE:  cpu time    0.5330: real time    0.5969
    FEWALD:  cpu time    0.0085: real time    0.0086

 real space projection operators:
  total allocation   :      36850.78 KBytes
  max/ min on nodes  :       4627.55       4590.42

    ORTHCH:  cpu time    0.2567: real time    0.2568
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.3738: real time   15.5849


--------------------------------------- Iteration   4984(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0572
    SETDIJ:  cpu time    0.0259: real time    0.0260
     EDDAV:  cpu time    3.7559: real time    3.7562
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8835: real time    3.9042

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.3972490E+00  (-0.3056823E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.3808677 magnetization 

  free energy =  -0.144029542222E+04  energy without entropy=  -0.144029970528E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4984(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0587
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.6686: real time    3.6689
       DOS:  cpu time    0.0019: real time    0.0071
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0074: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.7984: real time    3.8273

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.5686533E-02  (-0.6287812E-02)
 number of electron     896.0000016 magnetization 
 augmentation part      199.3816283 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7914
  2.0225  2.0225  2.0830  1.8022  1.8022  1.8322  1.1117  1.1117  1.1147  1.1147
  0.8756  0.8756  0.7009  0.7009  0.7986  0.7986  0.7627  0.5522  0.5522  0.4698
  0.4698  0.1720  0.5058  0.5058  0.4777  0.4777  0.3659  0.3659  0.2910  0.2910
  0.3832  0.3832  0.3387  0.3174  0.4015  0.4015  0.4111  0.4111

  free energy =  -0.144030110875E+04  energy without entropy=  -0.144030544242E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4984(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0592
    SETDIJ:  cpu time    0.0256: real time    0.0256
     EDDAV:  cpu time    3.3879: real time    3.3882
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0591: real time    0.0592
    MIXING:  cpu time    0.0081: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.5267: real time    3.5429

 eigenvalue-minimisations  :  1560
 total energy-change (2. order) :-0.2441251E-03  (-0.3363357E-03)
 number of electron     896.0000016 magnetization 
 augmentation part      199.3821018 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7897
  2.1010  2.0111  2.0111  1.8188  1.8188  1.8307  1.1911  1.1090  1.1090  0.9762
  0.9762  1.0010  0.8027  0.8027  0.6764  0.6764  0.7712  0.1697  0.5691  0.5691
  0.4794  0.4794  0.5407  0.5407  0.3529  0.3529  0.4098  0.4098  0.4655  0.4655
  0.2823  0.4553  0.3119  0.3356  0.3356  0.3963  0.3963  0.3930  0.4043

  free energy =  -0.144030135288E+04  energy without entropy=  -0.144030561830E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4984(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0631
    SETDIJ:  cpu time    0.0248: real time    0.0250
     EDDAV:  cpu time    2.1066: real time    2.1068
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.1682: real time    2.1969

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1257268E-04  (-0.3386625E-04)
 number of electron     896.0000016 magnetization 
 augmentation part      199.3821018 magnetization 

  free energy =  -0.144030136545E+04  energy without entropy=  -0.144030558153E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0588: real time    0.0588
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5598: real time    0.5601
    STRESS:  cpu time    0.2036: real time    0.2036
    FORCOR:  cpu time    0.0629: real time    0.0630
    FORHAR:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16968.85616-17254.00885-17197.45673  -255.33906  -398.69810  -161.83249
  Hartree  2710.08026  2529.09008  2580.16709  -208.69576  -363.57409  -120.95362
  E(xc)   -3984.38504 -3985.25426 -3984.44605     3.46870     1.20186    -0.89717
  Local    1957.82385  2419.18238  2317.14664   462.09869   758.54258   286.59292
  n-local -2668.01163 -2668.01163 -2668.01163     0.00000     0.00000     0.00000
  augment  1406.61259  1406.61259  1406.61259     0.00000     0.00000     0.00000
  Kinetic 10475.71049 10485.83799 10477.56752    -2.71175     7.09000    -5.07790
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -46.65712   -42.18316   -44.05205    -1.17918     4.56226    -2.16827
  in kB     -33.14327   -29.96515   -31.29274    -0.83764     3.24084    -1.54025
  external pressure =      -31.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -12.88 kB
  Total+kin.   -16.589     -10.095     -11.965       1.698       3.917      -1.608


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1440.30136545 eV

  energy  without entropy=    -1440.30558153  energy(sigma->0) =    -1440.30277081
 
 d Force =-0.3909127E+00[-0.530E+00,-0.252E+00]  d Energy =-0.3913061E+00 0.393E-03
 d Force =-0.1046731E+02[-0.125E+02,-0.839E+01]  d Ewald  =-0.1046750E+02 0.192E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0805: real time    0.1266


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1440.301365  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.902678 eV

  maximum distance moved by ions :      0.24E-02

    WAVPRE:  cpu time    0.5356: real time    0.5897
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36854.16 KBytes
  max/ min on nodes  :       4628.53       4588.31

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.3339: real time   15.5631


--------------------------------------- Iteration   4985(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0371: real time    0.0736
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    3.6975: real time    3.6979
       DOS:  cpu time    0.0020: real time    0.0024
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0024: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8234: real time    3.8611

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) : 0.4148554E+00  (-0.3379579E-02)
 number of electron     896.0000114 magnetization 
 augmentation part      199.3978493 magnetization 

  free energy =  -0.143988649750E+04  energy without entropy=  -0.143988457280E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4985(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0356: real time    0.0638
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.6856: real time    3.6859
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0586: real time    0.0588
    MIXING:  cpu time    0.0072: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.8150: real time    3.8442

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6437145E-02  (-0.7057382E-02)
 number of electron     896.0000114 magnetization 
 augmentation part      199.3988752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7938
  2.0581  2.0581  1.9074  1.9074  1.4842  1.4842  1.3917  1.1800  1.1800  1.0025
  0.8028  0.8028  0.8635  0.8635  0.7310  0.6295  0.6295  0.4894  0.4894  0.5429
  0.5429  0.2309  0.3689  0.3689  0.3895  0.3895  0.2776  0.3305  0.3305  0.3136
  0.4018  0.4018  0.4767  0.4581  0.3829  0.4142

  free energy =  -0.143989293465E+04  energy without entropy=  -0.143989127481E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4985(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0448: real time    0.0610
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.4538: real time    3.4541
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5921: real time    3.6091

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2636966E-03  (-0.4081390E-03)
 number of electron     896.0000114 magnetization 
 augmentation part      199.3987703 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7929
  2.1067  2.1067  1.8949  1.8949  1.4773  1.4773  1.3976  1.1783  1.1783  1.0207
  0.8264  0.8264  0.8693  0.8693  0.7747  0.7071  0.6247  0.6247  0.4971  0.4971
  0.5395  0.3782  0.3782  0.4787  0.4701  0.4701  0.3056  0.3056  0.2911  0.2911
  0.3844  0.3844  0.3336  0.3336  0.3746  0.3746  0.3946

  free energy =  -0.143989319834E+04  energy without entropy=  -0.143989142724E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4985(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0599
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    2.1320: real time    2.1322
       DOS:  cpu time    0.0018: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    2.2031: real time    2.2206

 eigenvalue-minimisations  :   864
 total energy-change (2. order) :-0.1235023E-04  (-0.4295779E-04)
 number of electron     896.0000114 magnetization 
 augmentation part      199.3987703 magnetization 

  free energy =  -0.143989321069E+04  energy without entropy=  -0.143989148527E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0378: real time    0.0378
    FORNL :  cpu time    0.5580: real time    0.5582
    STRESS:  cpu time    0.1973: real time    0.1974
    FORCOR:  cpu time    0.0650: real time    0.0651
    FORHAR:  cpu time    0.0411: real time    0.0414
    MIXING:  cpu time    0.0080: real time    0.0080
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16944.38621-17258.36222-17207.60688  -256.55677  -407.39466  -171.62119
  Hartree  2729.08148  2527.81648  2571.90358  -214.87650  -368.20541  -129.76146
  E(xc)   -3984.64359 -3985.65793 -3984.70790     3.45963     1.20079    -1.23749
  Local    1915.98351  2426.00612  2337.32905   470.91183   771.42703   306.11225
  n-local -2669.67937 -2669.67937 -2669.67937     0.00000     0.00000     0.00000
  augment  1406.37502  1406.37502  1406.37502     0.00000     0.00000     0.00000
  Kinetic 10477.25613 10488.62249 10478.27977    -3.52762     6.61931    -5.33921
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -45.64451   -40.51089   -43.73822    -0.58944     3.64707    -1.84710
  in kB     -32.42395   -28.77724   -31.06980    -0.41871     2.59073    -1.31210
  external pressure =      -30.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -12.18 kB
  Total+kin.   -15.907      -8.771     -11.855       1.928       3.456      -1.774


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.89321069 eV

  energy  without entropy=    -1439.89148527  energy(sigma->0) =    -1439.89263555
 
 d Force =-0.4080490E+00[-0.546E+00,-0.270E+00]  d Energy =-0.4081548E+00 0.106E-03
 d Force =-0.9966287E+01[-0.120E+02,-0.794E+01]  d Ewald  =-0.9966612E+01 0.325E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0796: real time    0.0996


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.893211  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.494523 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5288: real time    0.5814
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36855.98 KBytes
  max/ min on nodes  :       4630.08       4588.31

    ORTHCH:  cpu time    0.2583: real time    0.2583
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.013
     LOOP+:  cpu time   15.3808: real time   15.6015


--------------------------------------- Iteration   4986(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0576
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7178: real time    3.7181
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0585: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8460: real time    3.8664

 eigenvalue-minimisations  :  1752
 total energy-change (2. order) : 0.4207758E+00  (-0.3206678E-02)
 number of electron     896.0000223 magnetization 
 augmentation part      199.4177283 magnetization 

  free energy =  -0.143947242250E+04  energy without entropy=  -0.143946312017E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4986(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0360: real time    0.0612
    SETDIJ:  cpu time    0.0256: real time    0.0257
     EDDAV:  cpu time    3.6836: real time    3.6839
       DOS:  cpu time    0.0020: real time    0.0028
    CHARGE:  cpu time    0.0584: real time    0.0585
    MIXING:  cpu time    0.0079: real time    0.0080
    --------------------------------------------
      LOOP:  cpu time    3.8135: real time    3.8402

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.5987640E-02  (-0.6687511E-02)
 number of electron     896.0000223 magnetization 
 augmentation part      199.4162928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7984
  2.1034  2.1034  1.9275  1.9275  1.6579  1.6579  1.2062  1.2062  1.1072  1.1072
  0.9680  0.9680  0.8947  0.8947  0.7704  0.6991  0.6991  0.5709  0.5709  0.4907
  0.4907  0.6234  0.4038  0.4038  0.5530  0.3237  0.3237  0.3006  0.3006  0.3268
  0.3268  0.3636  0.3636  0.4557  0.4546  0.4183  0.4183  0.3774  0.3774

  free energy =  -0.143947841014E+04  energy without entropy=  -0.143946930344E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4986(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0635
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.5074: real time    3.5084
       DOS:  cpu time    0.0017: real time    0.0020
    CHARGE:  cpu time    0.0595: real time    0.0596
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6377: real time    3.6675

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2228355E-03  (-0.4047525E-03)
 number of electron     896.0000223 magnetization 
 augmentation part      199.4153153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7946
  2.0407  1.8740  1.8740  1.8296  1.4695  1.4695  1.3357  1.1219  1.1219  1.0614
  1.0614  0.9343  0.8294  0.8294  0.6930  0.5362  0.5362  0.4117  0.4117  0.3024
  0.3024  0.5766  0.3762  0.3762  0.2937  0.2937  0.3236  0.3831  0.3831  0.5009
  0.5009  0.4793  0.4793  0.3725  0.4273

  free energy =  -0.143947863297E+04  energy without entropy=  -0.143946930734E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4986(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0610
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    2.4520: real time    2.4523
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.5180: real time    2.5415

 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1407113E-04  (-0.7955970E-04)
 number of electron     896.0000223 magnetization 
 augmentation part      199.4153153 magnetization 

  free energy =  -0.143947864704E+04  energy without entropy=  -0.143946955273E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0564: real time    0.0564
    FORLOC:  cpu time    0.0367: real time    0.0367
    FORNL :  cpu time    0.5621: real time    0.5624
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0654: real time    0.0656
    FORHAR:  cpu time    0.0412: real time    0.0413
    MIXING:  cpu time    0.0070: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16921.18422-17262.23531-17217.73231  -257.04136  -416.37199  -182.12267
  Hartree  2747.05151  2527.16863  2563.49582  -220.58353  -373.19732  -139.07224
  E(xc)   -3984.94802 -3986.08594 -3984.99126     3.42868     1.18567    -1.55126
  Local    1876.44944  2431.74774  2357.56793   478.61161   785.11548   326.76235
  n-local -2671.36612 -2671.36612 -2671.36612     0.00000     0.00000     0.00000
  augment  1406.11585  1406.11585  1406.11585     0.00000     0.00000     0.00000
  Kinetic 10478.95266 10491.25377 10479.08217    -4.29057     6.05821    -5.53865
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -44.56037   -39.03285   -43.45940     0.12484     2.79004    -1.52247
  in kB     -31.65383   -27.72730   -30.87174     0.08868     1.98193    -1.08150
  external pressure =      -30.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -11.51 kB
  Total+kin.   -15.157      -7.590     -11.776       2.213       3.040      -1.911


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.47864704 eV

  energy  without entropy=    -1439.46955273  energy(sigma->0) =    -1439.47561560
 
 d Force =-0.4145566E+00[-0.550E+00,-0.279E+00]  d Energy =-0.4145637E+00 0.703E-05
 d Force =-0.9202783E+01[-0.112E+02,-0.723E+01]  d Ewald  =-0.9203258E+01 0.475E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0993


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0053
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.478647  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1400.079960 eV

  maximum distance moved by ions :      0.25E-02

    WAVPRE:  cpu time    0.5420: real time    0.5937
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36862.31 KBytes
  max/ min on nodes  :       4628.81       4590.14

    ORTHCH:  cpu time    0.2546: real time    0.2546
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.7739: real time   16.0401


--------------------------------------- Iteration   4987(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0586
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.7601: real time    3.7605
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8875: real time    3.9094

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4162997E+00  (-0.3596074E-02)
 number of electron     896.0000242 magnetization 
 augmentation part      199.4312978 magnetization 

  free energy =  -0.143906233324E+04  energy without entropy=  -0.143904480748E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4987(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0387: real time    0.0591
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.6871: real time    3.6874
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.8194: real time    3.8408

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6669289E-02  (-0.7330110E-02)
 number of electron     896.0000242 magnetization 
 augmentation part      199.4334119 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7889
  2.0542  1.8399  1.8399  1.8916  1.5053  1.5053  1.3239  1.3239  1.1362  1.1362
  1.0340  1.0340  0.7618  0.7618  0.6546  0.6546  0.5357  0.5357  0.5501  0.5501
  0.4064  0.4064  0.3126  0.3126  0.5389  0.4217  0.4217  0.2844  0.2844  0.3240
  0.3611  0.3611  0.4331  0.4331  0.4667  0.3736  0.4194

  free energy =  -0.143906900253E+04  energy without entropy=  -0.143905159145E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4987(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0430: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4714: real time    3.4716
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.6081: real time    3.6260

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2825677E-03  (-0.4042019E-03)
 number of electron     896.0000242 magnetization 
 augmentation part      199.4327164 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7873
  2.0263  1.9309  1.8324  1.7111  1.7111  1.4533  1.4533  1.2728  1.1665  1.1665
  1.0302  1.0302  0.8149  0.8149  0.6979  0.6979  0.5293  0.5293  0.6304  0.4109
  0.4109  0.3137  0.3137  0.3394  0.3394  0.2889  0.2889  0.5325  0.3170  0.3970
  0.3970  0.4860  0.4860  0.4374  0.4374  0.3693  0.4260  0.4260

  free energy =  -0.143906928510E+04  energy without entropy=  -0.143905183230E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4987(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0607
    SETDIJ:  cpu time    0.0251: real time    0.0253
     EDDAV:  cpu time    2.1101: real time    2.1103
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.1719: real time    2.1984

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.2207414E-04  (-0.4068376E-04)
 number of electron     896.0000242 magnetization 
 augmentation part      199.4327164 magnetization 

  free energy =  -0.143906930717E+04  energy without entropy=  -0.143905182786E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5662: real time    0.5663
    STRESS:  cpu time    0.1966: real time    0.1966
    FORCOR:  cpu time    0.0633: real time    0.0635
    FORHAR:  cpu time    0.0419: real time    0.0420
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16899.37215-17265.64270-17227.94842  -256.74741  -425.49800  -193.24183
  Hartree  2763.84454  2526.45844  2555.29806  -225.91958  -378.89188  -148.27221
  E(xc)   -3985.27544 -3986.51245 -3985.27133     3.37266     1.14930    -1.83580
  Local    1839.41159  2437.10077  2377.58046   485.19442   799.81248   347.77434
  n-local -2673.05025 -2673.05025 -2673.05025     0.00000     0.00000     0.00000
  augment  1405.86520  1405.86520  1405.86520     0.00000     0.00000     0.00000
  Kinetic 10480.78665 10493.73024 10479.99740    -4.96304     5.43586    -5.69677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -43.42134   -37.68222   -43.16036     0.93705     2.00775    -1.27226
  in kB     -30.84470   -26.76787   -30.65931     0.66564     1.42622    -0.90376
  external pressure =      -29.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -10.85 kB
  Total+kin.   -14.347      -6.509     -11.685       2.539       2.678      -2.069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1439.06930717 eV

  energy  without entropy=    -1439.05182786  energy(sigma->0) =    -1439.06348073
 
 d Force =-0.4090479E+00[-0.542E+00,-0.276E+00]  d Energy =-0.4093399E+00 0.292E-03
 d Force =-0.8188270E+01[-0.101E+02,-0.626E+01]  d Ewald  =-0.8188865E+01 0.595E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0795: real time    0.0977


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0052
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1439.069307  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.670620 eV

  maximum distance moved by ions :      0.26E-02

    WAVPRE:  cpu time    0.5301: real time    0.5881
    FEWALD:  cpu time    0.0088: real time    0.0089

 real space projection operators:
  total allocation   :      36858.09 KBytes
  max/ min on nodes  :       4628.95       4590.56

    ORTHCH:  cpu time    0.2590: real time    0.2591
 Prediction of Wavefunctions ALPHA= 2.010 BETA=-1.014
     LOOP+:  cpu time   15.4320: real time   15.6387


--------------------------------------- Iteration   4988(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0562
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.7129: real time    3.7132
       DOS:  cpu time    0.0021: real time    0.0037
    CHARGE:  cpu time    0.0586: real time    0.0599
    MIXING:  cpu time    0.0025: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time    3.8394: real time    3.8622

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3993687E+00  (-0.3537548E-02)
 number of electron     896.0000202 magnetization 
 augmentation part      199.4503899 magnetization 

  free energy =  -0.143866991643E+04  energy without entropy=  -0.143864404504E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4988(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0728
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6973: real time    3.6977
       DOS:  cpu time    0.0019: real time    0.0023
    CHARGE:  cpu time    0.0701: real time    0.0702
    MIXING:  cpu time    0.0083: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time    3.8376: real time    3.8768

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.7040683E-02  (-0.7673275E-02)
 number of electron     896.0000202 magnetization 
 augmentation part      199.4515781 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7918
  2.1580  2.1580  1.8215  1.7701  1.7701  1.3186  1.3186  1.0628  1.0628  0.9426
  0.9426  0.7814  0.7814  0.7331  0.7331  0.6604  0.4952  0.4952  0.5061  0.5061
  0.3162  0.3162  0.3925  0.3925  0.4966  0.4966  0.3773  0.3773  0.2977  0.2977
  0.3537  0.3537  0.4224  0.4224  0.3822

  free energy =  -0.143867695712E+04  energy without entropy=  -0.143865121553E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4988(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0604
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.4697: real time    3.4700
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.6065: real time    3.6240

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.2877177E-03  (-0.4523445E-03)
 number of electron     896.0000202 magnetization 
 augmentation part      199.4523691 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7936
  2.2116  2.2116  1.8178  1.7777  1.7777  1.3126  1.3126  1.0631  1.0631  0.9941
  0.9941  0.7604  0.7604  0.7418  0.7418  0.6916  0.5960  0.5960  0.4868  0.4868
  0.5036  0.5036  0.3150  0.3150  0.3977  0.3977  0.2981  0.2981  0.4278  0.4278
  0.3739  0.3739  0.4189  0.4189  0.3422  0.3609

  free energy =  -0.143867724483E+04  energy without entropy=  -0.143865161300E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4988(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0428: real time    0.0601
    SETDIJ:  cpu time    0.0253: real time    0.0254
     EDDAV:  cpu time    2.2027: real time    2.2029
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2729: real time    2.2908

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.7010625E-05  (-0.5086872E-04)
 number of electron     896.0000202 magnetization 
 augmentation part      199.4523691 magnetization 

  free energy =  -0.143867725184E+04  energy without entropy=  -0.143865167060E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0616: real time    0.0616
    FORLOC:  cpu time    0.0380: real time    0.0380
    FORNL :  cpu time    0.5584: real time    0.5585
    STRESS:  cpu time    0.1980: real time    0.1980
    FORCOR:  cpu time    0.0644: real time    0.0646
    FORHAR:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16879.07045-17268.59403-17238.35873  -255.64801  -434.63516  -204.85437
  Hartree  2778.95789  2526.43767  2546.95831  -230.63703  -384.57619  -157.69709
  E(xc)   -3985.61002 -3986.92001 -3985.53403     3.29400     1.08865    -2.09546
  Local    1805.61636  2441.37254  2397.85521   490.35413   814.65781   369.35849
  n-local -2674.68062 -2674.68062 -2674.68062     0.00000     0.00000     0.00000
  augment  1405.67532  1405.67532  1405.67532     0.00000     0.00000     0.00000
  Kinetic 10482.69086 10495.92116 10481.00168    -5.51723     4.79358    -5.78393
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -42.05213   -36.41945   -42.71435     1.84586     1.32869    -1.07237
  in kB     -29.87208   -25.87086   -30.34249     1.31122     0.94385    -0.76177
  external pressure =      -28.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.58 kB
  total pressure  =    -10.12 kB
  Total+kin.   -13.352      -5.501     -11.492       2.909       2.385      -2.226


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.67725184 eV

  energy  without entropy=    -1438.65167060  energy(sigma->0) =    -1438.66872476
 
 d Force =-0.3914744E+00[-0.523E+00,-0.260E+00]  d Energy =-0.3920553E+00 0.581E-03
 d Force =-0.6939632E+01[-0.882E+01,-0.506E+01]  d Ewald  =-0.6940353E+01 0.721E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0794: real time    0.1082


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0050
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0011: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.677252  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1399.278564 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5245: real time    0.5957
    FEWALD:  cpu time    0.0087: real time    0.0089

 real space projection operators:
  total allocation   :      36845.44 KBytes
  max/ min on nodes  :       4629.80       4589.02

    ORTHCH:  cpu time    0.2590: real time    0.2590
 Prediction of Wavefunctions ALPHA= 2.009 BETA=-1.013
     LOOP+:  cpu time   15.4927: real time   15.7714


--------------------------------------- Iteration   4989(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0372: real time    0.0599
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.7443: real time    3.7447
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0591
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8704: real time    3.8944

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.3695368E+00  (-0.3786284E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4724007 magnetization 

  free energy =  -0.143830770806E+04  energy without entropy=  -0.143827469465E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4989(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0516: real time    0.0784
    SETDIJ:  cpu time    0.0252: real time    0.0256
     EDDAV:  cpu time    3.6548: real time    3.6555
       DOS:  cpu time    0.0020: real time    0.0029
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.7999: real time    3.8289

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6873818E-02  (-0.7490589E-02)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4699697 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7992
  2.2176  2.2176  1.8297  1.8297  1.8127  1.3612  1.3612  1.2154  1.2154  1.0417
  1.0417  0.8100  0.8100  0.7447  0.7447  0.6859  0.6859  0.4817  0.4817  0.6313
  0.3119  0.3119  0.4150  0.4150  0.5455  0.4655  0.4655  0.4103  0.4103  0.3211
  0.3211  0.3590  0.3590  0.3292  0.3622  0.4201  0.4729  0.4545

  free energy =  -0.143831458187E+04  energy without entropy=  -0.143828207354E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4989(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0484: real time    0.0699
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.5731: real time    3.5737
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0592: real time    0.0593
    MIXING:  cpu time    0.0081: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    3.7162: real time    3.7392

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2727597E-03  (-0.4657903E-03)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4696305 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8002
  2.2079  2.2079  1.8353  1.8353  1.7370  1.7370  1.2842  1.2036  1.2036  1.0331
  1.0331  0.8446  0.8446  0.8138  0.8138  0.6947  0.6947  0.6942  0.4813  0.4813
  0.3933  0.3933  0.5406  0.5406  0.3111  0.3111  0.4380  0.4380  0.3035  0.3035
  0.3626  0.3626  0.3408  0.3408  0.4610  0.4371  0.4371  0.4068  0.4068

  free energy =  -0.143831485463E+04  energy without entropy=  -0.143828192084E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4989(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0432: real time    0.0590
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1501: real time    2.1504
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2204: real time    2.2369

 eigenvalue-minimisations  :   872
 total energy-change (2. order) :-0.8533010E-05  (-0.4965138E-04)
 number of electron     896.0000176 magnetization 
 augmentation part      199.4696305 magnetization 

  free energy =  -0.143831486317E+04  energy without entropy=  -0.143828198891E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0584: real time    0.0584
    FORLOC:  cpu time    0.0371: real time    0.0371
    FORNL :  cpu time    0.5627: real time    0.5630
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0642: real time    0.0643
    FORHAR:  cpu time    0.0411: real time    0.0412
    MIXING:  cpu time    0.0077: real time    0.0077
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16860.40293-17271.09026-17249.04628  -253.74098  -443.64738  -216.80728
  Hartree  2792.83472  2526.53134  2538.25857  -234.59951  -390.47799  -167.15598
  E(xc)   -3985.94880 -3987.31190 -3985.78319     3.19180     1.00050    -2.31841
  Local    1774.61585  2445.03081  2418.54742   493.89879   829.72987   391.20815
  n-local -2676.18339 -2676.18339 -2676.18339     0.00000     0.00000     0.00000
  augment  1405.50856  1405.50856  1405.50856     0.00000     0.00000     0.00000
  Kinetic 10484.52871 10497.73426 10482.03303    -5.94568     4.15734    -5.83114
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -40.67876   -35.41206   -42.29676     2.80442     0.76233    -0.90466
  in kB     -28.89649   -25.15525   -30.04585     1.99215     0.54153    -0.64263
  external pressure =      -28.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -9.45 kB
  Total+kin.   -12.329      -4.692     -11.319       3.296       2.162      -2.367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1438.31486317 eV

  energy  without entropy=    -1438.28198891  energy(sigma->0) =    -1438.30390508
 
 d Force =-0.3618276E+00[-0.491E+00,-0.233E+00]  d Energy =-0.3623887E+00 0.561E-03
 d Force =-0.5483014E+01[-0.733E+01,-0.364E+01]  d Ewald  =-0.5483845E+01 0.830E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0793: real time    0.0992


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0046
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1438.314863  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.916176 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5316: real time    0.5969
    FEWALD:  cpu time    0.0085: real time    0.0092

 real space projection operators:
  total allocation   :      36855.00 KBytes
  max/ min on nodes  :       4630.64       4589.72

    ORTHCH:  cpu time    0.2564: real time    0.2564
 Prediction of Wavefunctions ALPHA= 2.008 BETA=-1.012
     LOOP+:  cpu time   15.5580: real time   15.7764


--------------------------------------- Iteration   4990(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0376: real time    0.0569
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7037: real time    3.7041
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0587
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8297: real time    3.8503

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.3282312E+00  (-0.4539122E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.4864531 magnetization 

  free energy =  -0.143798662346E+04  energy without entropy=  -0.143794822555E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4990(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0465: real time    0.0657
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    3.6701: real time    3.6704
       DOS:  cpu time    0.0018: real time    0.0027
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.8105: real time    3.8312

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7143400E-02  (-0.7704699E-02)
 number of electron     896.0000198 magnetization 
 augmentation part      199.4853096 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7997
  2.2810  2.2810  1.7553  1.7553  1.7422  1.3896  1.3896  1.0445  1.0445  0.9071
  0.9071  0.9884  0.8684  0.8684  0.6872  0.6458  0.6458  0.5824  0.5824  0.3709
  0.3709  0.4440  0.4440  0.4507  0.4507  0.3046  0.3046  0.2907  0.3034  0.3034
  0.4664  0.3745  0.3745  0.3871  0.3871  0.3974

  free energy =  -0.143799376686E+04  energy without entropy=  -0.143795547567E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4990(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0433: real time    0.0603
    SETDIJ:  cpu time    0.0262: real time    0.0263
     EDDAV:  cpu time    3.4857: real time    3.4861
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0587: real time    0.0589
    MIXING:  cpu time    0.0075: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.6235: real time    3.6423

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2212798E-03  (-0.4844862E-03)
 number of electron     896.0000198 magnetization 
 augmentation part      199.4855742 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7979
  2.3042  2.3042  1.7626  1.7626  1.7262  1.4686  1.4686  1.0464  1.0464  0.9430
  0.9430  0.9826  0.8338  0.8338  0.7025  0.6379  0.6379  0.5958  0.5958  0.3909
  0.3909  0.2451  0.4584  0.4584  0.4758  0.4758  0.3200  0.3200  0.4109  0.4109
  0.2939  0.4630  0.3408  0.3408  0.3747  0.3747  0.3824

  free energy =  -0.143799398814E+04  energy without entropy=  -0.143795566403E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4990(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0497: real time    0.0761
    SETDIJ:  cpu time    0.0255: real time    0.0256
     EDDAV:  cpu time    2.1955: real time    2.1958
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2726: real time    2.2990

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.1719067E-04  (-0.5660106E-04)
 number of electron     896.0000198 magnetization 
 augmentation part      199.4855742 magnetization 

  free energy =  -0.143799400533E+04  energy without entropy=  -0.143795565505E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0577: real time    0.0577
    FORLOC:  cpu time    0.0369: real time    0.0369
    FORNL :  cpu time    0.5537: real time    0.5539
    STRESS:  cpu time    0.1997: real time    0.1998
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0075: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16843.50103-17273.12758-17260.05731  -251.05222  -452.40495  -228.92123
  Hartree  2804.69295  2526.85178  2529.47543  -237.70172  -396.32866  -176.45320
  E(xc)   -3986.27992 -3987.67170 -3986.00495     3.06477     0.88122    -2.50669
  Local    1747.17046  2447.80712  2439.28275   495.66620   844.65054   412.92941
  n-local -2677.49668 -2677.49668 -2677.49668     0.00000     0.00000     0.00000
  augment  1405.38005  1405.38005  1405.38005     0.00000     0.00000     0.00000
  Kinetic 10486.28035 10499.16504 10483.09345    -6.20681     3.56507    -5.81850
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -39.38530   -34.72346   -41.95874     3.77022     0.36323    -0.77021
  in kB     -27.97767   -24.66609   -29.80574     2.67821     0.25802    -0.54713
  external pressure =      -27.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.59 kB
  total pressure  =     -8.89 kB
  Total+kin.   -11.338      -4.129     -11.198       3.676       2.040      -2.490


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.99400533 eV

  energy  without entropy=    -1437.95565505  energy(sigma->0) =    -1437.98122191
 
 d Force =-0.3205142E+00[-0.447E+00,-0.194E+00]  d Energy =-0.3208578E+00 0.344E-03
 d Force =-0.3853086E+01[-0.567E+01,-0.203E+01]  d Ewald  =-0.3853962E+01 0.876E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0813: real time    0.0991


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0041
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.994005  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.595318 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5377: real time    0.5925
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36853.45 KBytes
  max/ min on nodes  :       4629.80       4592.39

    ORTHCH:  cpu time    0.2618: real time    0.2619
 Prediction of Wavefunctions ALPHA= 2.006 BETA=-1.010
     LOOP+:  cpu time   15.4915: real time   15.6859


--------------------------------------- Iteration   4991(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0388: real time    0.0598
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.7394: real time    3.7398
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0586: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8667: real time    3.8892

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2771651E+00  (-0.4548297E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.5015342 magnetization 

  free energy =  -0.143771682302E+04  energy without entropy=  -0.143767519904E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4991(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0609
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    3.6678: real time    3.6681
       DOS:  cpu time    0.0021: real time    0.0030
    CHARGE:  cpu time    0.0587: real time    0.0588
    MIXING:  cpu time    0.0080: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time    3.7973: real time    3.8321

 eigenvalue-minimisations  :  1728
 total energy-change (2. order) :-0.7743534E-02  (-0.8369757E-02)
 number of electron     896.0000288 magnetization 
 augmentation part      199.5012848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7945
  2.2919  2.2919  1.7676  1.7676  1.6559  1.6559  1.4525  1.0397  1.0397  1.0146
  1.0146  0.9627  0.9627  0.7137  0.7137  0.6769  0.6769  0.6979  0.5972  0.5972
  0.3976  0.3976  0.2227  0.5658  0.4455  0.4455  0.4344  0.4344  0.3180  0.3180
  0.2856  0.2856  0.3616  0.3616  0.3589  0.4613  0.4613  0.4050  0.4333

  free energy =  -0.143772456655E+04  energy without entropy=  -0.143768300290E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4991(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0662
    SETDIJ:  cpu time    0.0254: real time    0.0258
     EDDAV:  cpu time    3.4781: real time    3.4785
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0078: real time    0.0079
    --------------------------------------------
      LOOP:  cpu time    3.6108: real time    3.6393

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2869773E-03  (-0.4656655E-03)
 number of electron     896.0000288 magnetization 
 augmentation part      199.5002898 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7684
  2.2686  2.0461  1.7693  1.7693  1.7922  1.1164  0.9360  0.9360  0.9550  0.9550
  0.9192  0.9192  0.7423  0.7423  0.7733  0.6240  0.6240  0.6849  0.3716  0.3716
  0.4188  0.4188  0.2795  0.2795  0.3114  0.3114  0.4757  0.4757  0.3982  0.3982
  0.4052  0.4052  0.3213  0.3388  0.3388

  free energy =  -0.143772485353E+04  energy without entropy=  -0.143768330250E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4991(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0441: real time    0.0610
    SETDIJ:  cpu time    0.0259: real time    0.0261
     EDDAV:  cpu time    2.1711: real time    2.1713
       DOS:  cpu time    0.0020: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.2432: real time    2.2604

 eigenvalue-minimisations  :   880
 total energy-change (2. order) :-0.2041845E-04  (-0.5003892E-04)
 number of electron     896.0000288 magnetization 
 augmentation part      199.5002898 magnetization 

  free energy =  -0.143772487395E+04  energy without entropy=  -0.143768330319E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5658: real time    0.5662
    STRESS:  cpu time    0.2014: real time    0.2014
    FORCOR:  cpu time    0.0662: real time    0.0664
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16828.50172-17274.69319-17271.39121  -247.64014  -460.79518  -240.99711
  Hartree  2814.88041  2527.26955  2520.59415  -240.21052  -402.53515  -185.53962
  E(xc)   -3986.59626 -3987.99951 -3986.20061     2.91713     0.73108    -2.65904
  Local    1723.14059  2449.91518  2460.14665   496.04031   859.75787   434.30387
  n-local -2678.58463 -2678.58463 -2678.58463     0.00000     0.00000     0.00000
  augment  1405.28663  1405.28663  1405.28663     0.00000     0.00000     0.00000
  Kinetic 10487.85768 10500.18883 10484.14340    -6.32839     3.04840    -5.76737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -38.14878   -34.24861   -41.63709     4.77840     0.20702    -0.65926
  in kB     -27.09930   -24.32878   -29.57725     3.39438     0.14706    -0.46831
  external pressure =      -27.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.61 kB
  total pressure  =     -8.40 kB
  Total+kin.   -10.363      -3.742     -11.082       4.082       2.069      -2.584


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.72487395 eV

  energy  without entropy=    -1437.68330319  energy(sigma->0) =    -1437.71101703
 
 d Force =-0.2686319E+00[-0.393E+00,-0.144E+00]  d Energy =-0.2691314E+00 0.500E-03
 d Force =-0.2099224E+01[-0.390E+01,-0.298E+00]  d Ewald  =-0.2100086E+01 0.863E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0789: real time    0.0965


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0034
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.724874  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.326187 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5410: real time    0.6101
    FEWALD:  cpu time    0.0080: real time    0.0082

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4626.56       4591.97

    ORTHCH:  cpu time    0.2569: real time    0.2569
 Prediction of Wavefunctions ALPHA= 2.004 BETA=-1.008
     LOOP+:  cpu time   15.4833: real time   15.7098


--------------------------------------- Iteration   4992(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0379: real time    0.0599
    SETDIJ:  cpu time    0.0254: real time    0.0256
     EDDAV:  cpu time    3.7039: real time    3.7043
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0589: real time    0.0591
    MIXING:  cpu time    0.0022: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    3.8306: real time    3.8541

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.2166029E+00  (-0.4248435E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5134168 magnetization 

  free energy =  -0.143750825059E+04  energy without entropy=  -0.143746571995E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4992(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0431: real time    0.0609
    SETDIJ:  cpu time    0.0249: real time    0.0251
     EDDAV:  cpu time    3.6533: real time    3.6537
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0585: real time    0.0586
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7889: real time    3.8079

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.6882991E-02  (-0.7405024E-02)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5129095 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7736
  2.2533  2.0387  1.8426  1.7393  1.7393  1.3178  1.3178  0.9762  0.9762  0.9569
  0.9569  0.8053  0.8053  0.6744  0.6744  0.7275  0.7275  0.4318  0.4318  0.6481
  0.2990  0.2990  0.2495  0.4419  0.4419  0.3941  0.3941  0.4201  0.4201  0.4916
  0.4623  0.4623  0.3084  0.3718  0.3718  0.3523  0.4017

  free energy =  -0.143751513358E+04  energy without entropy=  -0.143747270627E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4992(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0444: real time    0.0619
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.4085: real time    3.4088
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0590: real time    0.0591
    MIXING:  cpu time    0.0077: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.5466: real time    3.5651

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.2601429E-03  (-0.4019842E-03)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5136350 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7745
  2.2613  1.9961  1.8816  1.7612  1.7612  1.3897  1.3897  1.0026  1.0026  0.9577
  0.9577  0.8170  0.8170  0.4723  0.4723  0.7960  0.6397  0.6397  0.7160  0.6480
  0.4114  0.4114  0.2957  0.2957  0.2582  0.4346  0.4346  0.4354  0.4354  0.4931
  0.4931  0.4183  0.4183  0.3400  0.3400  0.4040  0.3661  0.3661

  free energy =  -0.143751539373E+04  energy without entropy=  -0.143747300847E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4992(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0375: real time    0.0595
    SETDIJ:  cpu time    0.0250: real time    0.0252
     EDDAV:  cpu time    2.1068: real time    2.1070
       DOS:  cpu time    0.0022: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    2.1715: real time    2.1942

 eigenvalue-minimisations  :   848
 total energy-change (2. order) :-0.1262596E-04  (-0.3988085E-04)
 number of electron     896.0000401 magnetization 
 augmentation part      199.5136350 magnetization 

  free energy =  -0.143751540635E+04  energy without entropy=  -0.143747305782E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0571: real time    0.0571
    FORLOC:  cpu time    0.0375: real time    0.0375
    FORNL :  cpu time    0.5650: real time    0.5652
    STRESS:  cpu time    0.2048: real time    0.2048
    FORCOR:  cpu time    0.0658: real time    0.0659
    FORHAR:  cpu time    0.0407: real time    0.0409
    MIXING:  cpu time    0.0079: real time    0.0079
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16815.54379-17275.76360-17282.99552  -243.59549  -468.73037  -252.82433
  Hartree  2823.43116  2527.86252  2511.58769  -241.94834  -408.98470  -194.23679
  E(xc)   -3986.88179 -3988.28240 -3986.35906     2.75087     0.55007    -2.77836
  Local    1702.57987  2451.20206  2481.05867   494.84305   874.86265   454.94576
  n-local -2679.40842 -2679.40842 -2679.40842     0.00000     0.00000     0.00000
  augment  1405.25151  1405.25151  1405.25151     0.00000     0.00000     0.00000
  Kinetic 10489.21812 10500.80513 10485.13549    -6.31045     2.61144    -5.68257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -36.98483   -33.96468   -41.36113     5.73964     0.30908    -0.57630
  in kB     -26.27248   -24.12709   -29.38122     4.07720     0.21956    -0.40938
  external pressure =      -26.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.62 kB
  total pressure  =     -7.97 kB
  Total+kin.    -9.417      -3.517     -10.988       4.457       2.253      -2.652


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.51540635 eV

  energy  without entropy=    -1437.47305782  energy(sigma->0) =    -1437.50129018
 
 d Force =-0.2086559E+00[-0.332E+00,-0.856E-01]  d Energy =-0.2094676E+00 0.812E-03
 d Force =-0.2824332E+00[-0.208E+01, 0.151E+01]  d Ewald  =-0.2831958E+00 0.763E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.1041


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0026
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0020

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.515406  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.116719 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5351: real time    0.6009
    FEWALD:  cpu time    0.0086: real time    0.0087

 real space projection operators:
  total allocation   :      36848.25 KBytes
  max/ min on nodes  :       4625.44       4591.12

    ORTHCH:  cpu time    0.2608: real time    0.2608
 Prediction of Wavefunctions ALPHA= 2.001 BETA=-1.005
     LOOP+:  cpu time   15.2994: real time   15.5167


--------------------------------------- Iteration   4993(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0518: real time    0.0554
    SETDIJ:  cpu time    0.0261: real time    0.0263
     EDDAV:  cpu time    3.7087: real time    3.7090
       DOS:  cpu time    0.0019: real time    0.0022
    CHARGE:  cpu time    0.0588: real time    0.0589
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8502: real time    3.8550

 eigenvalue-minimisations  :  1744
 total energy-change (2. order) : 0.1523539E+00  (-0.4771410E-02)
 number of electron     896.0000501 magnetization 
 augmentation part      199.5264255 magnetization 

  free energy =  -0.143736303981E+04  energy without entropy=  -0.143732187812E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4993(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0605
    SETDIJ:  cpu time    0.0260: real time    0.0262
     EDDAV:  cpu time    3.6628: real time    3.6631
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0589: real time    0.0590
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7921: real time    3.8186

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.7361192E-02  (-0.7897530E-02)
 number of electron     896.0000501 magnetization 
 augmentation part      199.5232320 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7790
  2.1449  2.0622  1.6789  1.6457  1.6457  1.4512  1.4512  1.0898  1.0898  0.8737
  0.8737  0.6723  0.6723  0.7871  0.6394  0.6394  0.4267  0.4267  0.2448  0.2448
  0.5399  0.5399  0.5885  0.3345  0.3345  0.4389  0.4389  0.4995  0.4354  0.4354
  0.4241  0.4241  0.3988  0.3328  0.3392

  free energy =  -0.143737040100E+04  energy without entropy=  -0.143732934144E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4993(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0348: real time    0.0622
    SETDIJ:  cpu time    0.0261: real time    0.0262
     EDDAV:  cpu time    3.3754: real time    3.3757
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0590: real time    0.0592
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5046: real time    3.5331

 eigenvalue-minimisations  :  1568
 total energy-change (2. order) :-0.3275182E-03  (-0.4140757E-03)
 number of electron     896.0000501 magnetization 
 augmentation part      199.5239590 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7850
  2.0927  2.0927  1.6880  1.6880  1.6582  1.5044  1.5044  1.1101  1.1101  0.8967
  0.8967  0.6293  0.6293  0.7397  0.7397  0.7839  0.6338  0.6338  0.4331  0.4331
  0.5834  0.2726  0.2726  0.3185  0.3185  0.4110  0.4110  0.4909  0.4909  0.4487
  0.4487  0.4465  0.3779  0.3779  0.3333  0.3602

  free energy =  -0.143737072852E+04  energy without entropy=  -0.143732969379E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4993(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0613
    SETDIJ:  cpu time    0.0253: real time    0.0255
     EDDAV:  cpu time    2.1936: real time    2.1938
       DOS:  cpu time    0.0019: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2636: real time    2.2828

 eigenvalue-minimisations  :   896
 total energy-change (2. order) :-0.2956889E-04  (-0.4670559E-04)
 number of electron     896.0000501 magnetization 
 augmentation part      199.5239590 magnetization 

  free energy =  -0.143737075809E+04  energy without entropy=  -0.143732971234E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0576: real time    0.0576
    FORLOC:  cpu time    0.0364: real time    0.0364
    FORNL :  cpu time    0.5609: real time    0.5612
    STRESS:  cpu time    0.2011: real time    0.2011
    FORCOR:  cpu time    0.0644: real time    0.0645
    FORHAR:  cpu time    0.0414: real time    0.0414
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16804.76393-17276.30383-17294.76259  -239.03792  -476.15532  -264.19056
  Hartree  2829.80433  2528.58687  2502.59716  -242.91261  -415.27687  -202.50963
  E(xc)   -3987.12712 -3988.51783 -3986.46963     2.56984     0.33811    -2.86807
  Local    1686.09263  2451.60716  2501.74702   492.18438   889.46662   474.60995
  n-local -2680.00613 -2680.00613 -2680.00613     0.00000     0.00000     0.00000
  augment  1405.27987  1405.27987  1405.27987     0.00000     0.00000     0.00000
  Kinetic 10490.37561 10501.08179 10486.04484    -6.18172     2.26507    -5.56884
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.97621   -33.90357   -41.20094     6.62197     0.63761    -0.52715
  in kB     -25.55599   -24.08368   -29.26742     4.70397     0.45293    -0.37446
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.63 kB
  total pressure  =     -7.67 kB
  Total+kin.    -8.561      -3.481     -10.961       4.786       2.564      -2.698


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.37075809 eV

  energy  without entropy=    -1437.32971234  energy(sigma->0) =    -1437.35707617
 
 d Force =-0.1441046E+00[-0.267E+00,-0.214E-01]  d Energy =-0.1446483E+00 0.544E-03
 d Force = 0.1528014E+01[-0.280E+00, 0.334E+01]  d Ewald  = 0.1527456E+01 0.558E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0799: real time    0.0984


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0018
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.370758  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.972071 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5366: real time    0.5852
    FEWALD:  cpu time    0.0084: real time    0.0085

 real space projection operators:
  total allocation   :      36856.97 KBytes
  max/ min on nodes  :       4628.11       4592.53

    ORTHCH:  cpu time    0.2588: real time    0.2588
 Prediction of Wavefunctions ALPHA= 1.998 BETA=-1.002
     LOOP+:  cpu time   15.3611: real time   15.5494


--------------------------------------- Iteration   4994(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0385: real time    0.0562
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7722: real time    3.7728
       DOS:  cpu time    0.0018: real time    0.0021
    CHARGE:  cpu time    0.0579: real time    0.0582
    MIXING:  cpu time    0.0025: real time    0.0027
    --------------------------------------------
      LOOP:  cpu time    3.8984: real time    3.9177

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.8623851E-01  (-0.4874057E-02)
 number of electron     896.0000468 magnetization 
 augmentation part      199.5364191 magnetization 

  free energy =  -0.143728449001E+04  energy without entropy=  -0.143724582459E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4994(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0601
    SETDIJ:  cpu time    0.0245: real time    0.0247
     EDDAV:  cpu time    3.6405: real time    3.6409
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0592: real time    0.0596
    MIXING:  cpu time    0.0079: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time    3.7775: real time    3.7975

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.7850306E-02  (-0.8417625E-02)
 number of electron     896.0000468 magnetization 
 augmentation part      199.5326392 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7977
  2.1211  2.1211  1.8560  1.7153  1.7153  1.4590  1.4590  1.1517  1.1517  0.9960
  0.9960  0.8166  0.8166  0.8265  0.8265  0.7819  0.6219  0.6219  0.4242  0.4242
  0.6109  0.2783  0.2783  0.3441  0.3441  0.4322  0.4322  0.5090  0.5090  0.5094
  0.4434  0.4434  0.3929  0.3929  0.3558  0.3558  0.3379  0.4416

  free energy =  -0.143729234032E+04  energy without entropy=  -0.143725374956E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4994(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0337: real time    0.0786
    SETDIJ:  cpu time    0.0250: real time    0.0254
     EDDAV:  cpu time    3.5475: real time    3.5479
       DOS:  cpu time    0.0021: real time    0.0025
    CHARGE:  cpu time    0.0591: real time    0.0594
    MIXING:  cpu time    0.0085: real time    0.0086
    --------------------------------------------
      LOOP:  cpu time    3.6759: real time    3.7222

 eigenvalue-minimisations  :  1664
 total energy-change (2. order) :-0.3008461E-03  (-0.5036379E-03)
 number of electron     896.0000468 magnetization 
 augmentation part      199.5326852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7995
  2.1675  2.1675  1.8266  1.7081  1.7081  1.4851  1.4851  1.1500  1.1500  0.8690
  0.8690  0.9721  0.9721  0.8595  0.8595  0.8115  0.6219  0.6219  0.5937  0.5937
  0.4310  0.4310  0.3250  0.3250  0.2703  0.2703  0.5742  0.4335  0.4335  0.5043
  0.5043  0.3374  0.3374  0.3856  0.3856  0.4410  0.4410  0.4185  0.4399

  free energy =  -0.143729264116E+04  energy without entropy=  -0.143725393635E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4994(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0609
    SETDIJ:  cpu time    0.0255: real time    0.0257
     EDDAV:  cpu time    2.3184: real time    2.3186
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.3808: real time    2.4075

 eigenvalue-minimisations  :   968
 total energy-change (2. order) : 0.1144057E-04  (-0.6878948E-04)
 number of electron     896.0000468 magnetization 
 augmentation part      199.5326852 magnetization 

  free energy =  -0.143729262972E+04  energy without entropy=  -0.143725417036E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0573: real time    0.0573
    FORLOC:  cpu time    0.0376: real time    0.0376
    FORNL :  cpu time    0.5674: real time    0.5675
    STRESS:  cpu time    0.1994: real time    0.1994
    FORCOR:  cpu time    0.0632: real time    0.0633
    FORHAR:  cpu time    0.0416: real time    0.0418
    MIXING:  cpu time    0.0074: real time    0.0075
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16796.28822-17276.26359-17306.53240  -234.10889  -483.05102  -274.89268
  Hartree  2834.54039  2529.44894  2493.60766  -242.94066  -421.58416  -210.25695
  E(xc)   -3987.33696 -3988.71105 -3986.54426     2.37962     0.09718    -2.92881
  Local    1673.26536  2451.12799  2522.11406   488.00774   903.70059   493.01473
  n-local -2680.33268 -2680.33268 -2680.33268     0.00000     0.00000     0.00000
  augment  1405.34863  1405.34863  1405.34863     0.00000     0.00000     0.00000
  Kinetic 10491.25186 10501.00651 10486.78620    -5.97189     2.01030    -5.44837
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -35.18311   -34.00673   -41.18428     7.36592     1.17289    -0.51208
  in kB     -24.99261   -24.15696   -29.25559     5.23244     0.83317    -0.36376
  external pressure =      -26.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.65 kB
  total pressure  =     -7.48 kB
  Total+kin.    -7.841      -3.593     -11.021       5.034       2.985      -2.722


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.29262972 eV

  energy  without entropy=    -1437.25417036  energy(sigma->0) =    -1437.27980994
 
 d Force =-0.7792733E-01[-0.201E+00, 0.447E-01]  d Energy =-0.7812836E-01 0.201E-03
 d Force = 0.3254281E+01[ 0.142E+01, 0.509E+01]  d Ewald  = 0.3253999E+01 0.282E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0768: real time    0.0955


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0010
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.292630  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.893942 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5219: real time    0.5700
    FEWALD:  cpu time    0.0079: real time    0.0080

 real space projection operators:
  total allocation   :      36866.39 KBytes
  max/ min on nodes  :       4631.20       4590.28

    ORTHCH:  cpu time    0.2509: real time    0.2510
 Prediction of Wavefunctions ALPHA= 1.994 BETA=-0.998
     LOOP+:  cpu time   15.6575: real time   15.8829


--------------------------------------- Iteration   4995(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0576
    SETDIJ:  cpu time    0.0251: real time    0.0251
     EDDAV:  cpu time    3.7038: real time    3.7042
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0622: real time    0.0624
    MIXING:  cpu time    0.0020: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time    3.8337: real time    3.8545

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) : 0.2305562E-01  (-0.5562907E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.5402235 magnetization 

  free energy =  -0.143726958555E+04  energy without entropy=  -0.143723352425E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4995(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0361: real time    0.0630
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.5923: real time    3.5926
       DOS:  cpu time    0.0020: real time    0.0022
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0069: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    3.7222: real time    3.7500

 eigenvalue-minimisations  :  1704
 total energy-change (2. order) :-0.9184154E-02  (-0.9793063E-02)
 number of electron     896.0000368 magnetization 
 augmentation part      199.5335367 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7957
  2.1994  2.1177  1.8283  1.8283  1.6741  1.6741  1.3070  1.3070  0.9453  0.9453
  0.9973  0.8681  0.7282  0.7282  0.7028  0.5600  0.5600  0.4348  0.4348  0.5147
  0.5147  0.2568  0.2568  0.4351  0.4351  0.5018  0.5018  0.3804  0.3804  0.3282
  0.3282  0.4211  0.3793  0.3793  0.3958  0.3958

  free energy =  -0.143727876970E+04  energy without entropy=  -0.143724269101E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4995(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0406: real time    0.0606
    SETDIJ:  cpu time    0.0248: real time    0.0249
     EDDAV:  cpu time    3.4464: real time    3.4468
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0619: real time    0.0620
    MIXING:  cpu time    0.0070: real time    0.0071
    --------------------------------------------
      LOOP:  cpu time    3.5828: real time    3.6038

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3590071E-03  (-0.5881412E-03)
 number of electron     896.0000368 magnetization 
 augmentation part      199.5367643 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7874
  2.1776  2.1498  1.8505  1.8505  1.6235  1.6235  1.3251  1.3251  1.0762  0.9774
  0.9774  0.7207  0.7207  0.7687  0.6597  0.5641  0.5641  0.5453  0.5453  0.3586
  0.3586  0.2319  0.2319  0.5549  0.5549  0.4161  0.4161  0.5285  0.5121  0.3137
  0.3137  0.4002  0.4002  0.3459  0.3849  0.3822  0.3822

  free energy =  -0.143727912871E+04  energy without entropy=  -0.143724310955E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4995(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0350: real time    0.0604
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    2.2052: real time    2.2055
       DOS:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time    2.2668: real time    2.2928

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1756506E-04  (-0.6448622E-04)
 number of electron     896.0000368 magnetization 
 augmentation part      199.5367643 magnetization 

  free energy =  -0.143727914628E+04  energy without entropy=  -0.143724303221E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0587: real time    0.0587
    FORLOC:  cpu time    0.0359: real time    0.0359
    FORNL :  cpu time    0.5564: real time    0.5567
    STRESS:  cpu time    0.1993: real time    0.1993
    FORCOR:  cpu time    0.0646: real time    0.0647
    FORHAR:  cpu time    0.0413: real time    0.0413
    MIXING:  cpu time    0.0071: real time    0.0071
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16790.21916-17275.57678-17318.10126  -228.96238  -489.43578  -284.74714
  Hartree  2837.32798  2530.56854  2484.81160  -242.33122  -427.92406  -217.22204
  E(xc)   -3987.51670 -3988.87772 -3986.59334     2.18616    -0.17182    -2.95664
  Local    1664.49625  2449.52729  2541.82968   482.81867   917.55510   509.73812
  n-local -2680.34996 -2680.34996 -2680.34996     0.00000     0.00000     0.00000
  augment  1405.44954  1405.44954  1405.44954     0.00000     0.00000     0.00000
  Kinetic 10491.81142 10500.57673 10487.27405    -5.70336     1.82973    -5.33998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.63212   -34.31384   -41.31117     8.00787     1.85316    -0.52769
  in kB     -24.60121   -24.37512   -29.34573     5.68846     1.31641    -0.37485
  external pressure =      -26.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.67 kB
  total pressure  =     -7.44 kB
  Total+kin.    -7.282      -3.880     -11.162       5.232       3.471      -2.724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.27914628 eV

  energy  without entropy=    -1437.24303221  energy(sigma->0) =    -1437.26710825
 
 d Force =-0.1334410E-01[-0.137E+00, 0.110E+00]  d Energy =-0.1348345E-01 0.139E-03
 d Force = 0.4813163E+01[ 0.293E+01, 0.669E+01]  d Ewald  = 0.4813190E+01-0.272E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0980


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    1.0002
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0021

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.279146  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.880459 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5303: real time    0.5804
    FEWALD:  cpu time    0.0083: real time    0.0084

 real space projection operators:
  total allocation   :      36867.66 KBytes
  max/ min on nodes  :       4627.97       4589.58

    ORTHCH:  cpu time    0.2540: real time    0.2540
 Prediction of Wavefunctions ALPHA= 1.990 BETA=-0.995
     LOOP+:  cpu time   15.3475: real time   15.5449


--------------------------------------- Iteration   4996(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0381: real time    0.0590
    SETDIJ:  cpu time    0.0257: real time    0.0259
     EDDAV:  cpu time    3.7053: real time    3.7057
       DOS:  cpu time    0.0021: real time    0.0028
    CHARGE:  cpu time    0.0602: real time    0.0604
    MIXING:  cpu time    0.0029: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    3.8348: real time    3.8572

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.3582728E-01  (-0.5901953E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5419644 magnetization 

  free energy =  -0.143731495599E+04  energy without entropy=  -0.143728002820E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4996(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0598
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.6091: real time    3.6094
       DOS:  cpu time    0.0019: real time    0.0021
    CHARGE:  cpu time    0.0634: real time    0.0635
    MIXING:  cpu time    0.0076: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time    3.7506: real time    3.7675

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9390497E-02  (-0.9995169E-02)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5352120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  2.2237  2.2237  1.8875  1.8875  1.6034  1.3379  1.3379  1.4475  1.3929  0.9539
  0.9539  0.8233  0.6658  0.6658  0.7353  0.7353  0.6372  0.5525  0.5525  0.5538
  0.5538  0.4758  0.4758  0.2241  0.2827  0.2827  0.4205  0.4205  0.3314  0.3314
  0.5143  0.5143  0.4733  0.3485  0.3485  0.4051  0.4051  0.3681  0.3681

  free energy =  -0.143732434649E+04  energy without entropy=  -0.143728939824E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4996(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0435: real time    0.0589
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    3.4276: real time    3.4282
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5673: real time    3.5839

 eigenvalue-minimisations  :  1616
 total energy-change (2. order) :-0.3971443E-03  (-0.5643413E-03)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5368958 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7891
  2.2676  2.2676  1.7549  1.7435  1.7435  1.4016  1.2001  1.2001  0.9656  0.8045
  0.8045  0.8587  0.8587  0.7818  0.5810  0.5810  0.6373  0.2153  0.2153  0.6040
  0.5156  0.5156  0.3249  0.3249  0.4099  0.4099  0.3871  0.3871  0.5195  0.3195
  0.4181  0.4181  0.3699  0.4061  0.4061

  free energy =  -0.143732474363E+04  energy without entropy=  -0.143728998255E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4996(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0349: real time    0.0584
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.3141: real time    2.3144
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3762: real time    2.4003

 eigenvalue-minimisations  :   976
 total energy-change (2. order) :-0.1674259E-04  (-0.6525577E-04)
 number of electron     896.0000292 magnetization 
 augmentation part      199.5368958 magnetization 

  free energy =  -0.143732476037E+04  energy without entropy=  -0.143728993090E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0582: real time    0.0582
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5576: real time    0.5579
    STRESS:  cpu time    0.1988: real time    0.1988
    FORCOR:  cpu time    0.0668: real time    0.0669
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0065: real time    0.0065
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16786.62572-17274.15946-17329.23765  -223.75543  -495.36322  -293.59693
  Hartree  2838.02881  2531.78380  2476.38885  -241.20663  -434.06941  -223.47590
  E(xc)   -3987.65929 -3989.00705 -3986.60905     1.99008    -0.46095    -2.95914
  Local    1659.90401  2446.88611  2560.40500   476.87271   930.86626   524.68148
  n-local -2680.13204 -2680.13204 -2680.13204     0.00000     0.00000     0.00000
  augment  1405.58678  1405.58678  1405.58678     0.00000     0.00000     0.00000
  Kinetic 10492.20595 10499.92499 10487.57681    -5.39853     1.71343    -5.23523
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -34.32297   -34.74835   -41.65277     8.50221     2.68612    -0.58572
  in kB     -24.38160   -24.68377   -29.58839     6.03961     1.90810    -0.41607
  external pressure =      -26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.68 kB
  total pressure  =     -7.54 kB
  Total+kin.    -6.888      -4.288     -11.436       5.352       4.029      -2.713


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.32476037 eV

  energy  without entropy=    -1437.28993090  energy(sigma->0) =    -1437.31315055
 
 d Force = 0.4594177E-01[-0.787E-01, 0.171E+00]  d Energy = 0.4561410E-01 0.328E-03
 d Force = 0.6124740E+01[ 0.418E+01, 0.807E+01]  d Ewald  = 0.6125088E+01-0.348E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0802: real time    0.0964


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9994
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0024

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.324760  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1397.926073 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5369: real time    0.5837
    FEWALD:  cpu time    0.0082: real time    0.0083

 real space projection operators:
  total allocation   :      36877.36 KBytes
  max/ min on nodes  :       4630.08       4594.08

    ORTHCH:  cpu time    0.2543: real time    0.2543
 Prediction of Wavefunctions ALPHA= 1.987 BETA=-0.991
     LOOP+:  cpu time   15.4713: real time   15.6561


--------------------------------------- Iteration   4997(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0380: real time    0.0578
    SETDIJ:  cpu time    0.0277: real time    0.0278
     EDDAV:  cpu time    3.7383: real time    3.7388
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0617: real time    0.0618
    MIXING:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    3.8705: real time    3.8916

 eigenvalue-minimisations  :  1784
 total energy-change (2. order) :-0.8562050E-01  (-0.5868131E-02)
 number of electron     896.0000230 magnetization 
 augmentation part      199.5419791 magnetization 

  free energy =  -0.143741036413E+04  energy without entropy=  -0.143737475631E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4997(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0354: real time    0.0607
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.6087: real time    3.6091
       DOS:  cpu time    0.0022: real time    0.0024
    CHARGE:  cpu time    0.0612: real time    0.0614
    MIXING:  cpu time    0.0072: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    3.7394: real time    3.7659

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.8975244E-02  (-0.9539986E-02)
 number of electron     896.0000230 magnetization 
 augmentation part      199.5387883 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7950
  2.2345  2.2345  1.9132  1.9132  1.5256  1.4297  1.2519  1.2519  0.9843  0.9843
  0.9368  0.9368  0.8334  0.8334  0.5891  0.5891  0.5142  0.5142  0.6504  0.5343
  0.5343  0.2210  0.2210  0.5808  0.4458  0.4458  0.3791  0.3791  0.3480  0.3480
  0.5188  0.3253  0.3416  0.4070  0.4070  0.4580  0.4000

  free energy =  -0.143741933938E+04  energy without entropy=  -0.143738392634E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4997(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0358: real time    0.0616
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.5025: real time    3.5029
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0610: real time    0.0611
    MIXING:  cpu time    0.0076: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    3.6342: real time    3.6610

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.3968548E-03  (-0.5589039E-03)
 number of electron     896.0000230 magnetization 
 augmentation part      199.5388212 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7975
  2.2446  2.2446  1.9023  1.9023  1.6760  1.4409  1.2460  1.2460  0.9267  0.9267
  0.9914  0.9914  1.0342  0.6909  0.6909  0.7482  0.6480  0.5521  0.5521  0.4998
  0.4998  0.2206  0.2206  0.4480  0.4480  0.5712  0.5449  0.3741  0.3741  0.3489
  0.3489  0.4056  0.4056  0.3296  0.4033  0.4033  0.3581  0.4451

  free energy =  -0.143741973623E+04  energy without entropy=  -0.143738414726E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4997(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0427: real time    0.0603
    SETDIJ:  cpu time    0.0241: real time    0.0242
     EDDAV:  cpu time    2.2119: real time    2.2123
       DOS:  cpu time    0.0021: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2809: real time    2.2995

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.1800193E-04  (-0.6370035E-04)
 number of electron     896.0000230 magnetization 
 augmentation part      199.5388212 magnetization 

  free energy =  -0.143741975423E+04  energy without entropy=  -0.143738419838E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0580: real time    0.0580
    FORLOC:  cpu time    0.0363: real time    0.0363
    FORNL :  cpu time    0.5581: real time    0.5583
    STRESS:  cpu time    0.1984: real time    0.1984
    FORCOR:  cpu time    0.0629: real time    0.0631
    FORHAR:  cpu time    0.0406: real time    0.0407
    MIXING:  cpu time    0.0073: real time    0.0073
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16785.53457-17271.91157-17339.69784  -218.63866  -500.91371  -301.31380
  Hartree  2837.15025  2533.60049  2468.50603  -239.31935  -440.15908  -228.87978
  E(xc)   -3987.75077 -3989.08720 -3986.57932     1.79349    -0.76126    -2.93967
  Local    1659.24259  2442.78120  2577.71917   470.03714   943.82880   537.56302
  n-local -2679.71235 -2679.71235 -2679.71235     0.00000     0.00000     0.00000
  augment  1405.81082  1405.81082  1405.81082     0.00000     0.00000     0.00000
  Kinetic 10492.46870 10499.07444 10487.70476    -5.07936     1.61983    -5.10929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.95680   -35.07565   -41.88021     8.79326     3.61458    -0.67952
  in kB     -24.12149   -24.91628   -29.74995     6.24636     2.56765    -0.48270
  external pressure =      -26.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.69 kB
  total pressure  =     -7.57 kB
  Total+kin.    -6.453      -4.646     -11.609       5.357       4.619      -2.689


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.41975423 eV

  energy  without entropy=    -1437.38419838  energy(sigma->0) =    -1437.40790228
 
 d Force = 0.9579553E-01[-0.317E-01, 0.223E+00]  d Energy = 0.9499386E-01 0.802E-03
 d Force = 0.7120649E+01[ 0.510E+01, 0.914E+01]  d Ewald  = 0.7121202E+01-0.553E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0798: real time    0.0971


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9988
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0014: real time    0.0025

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.419754  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.021067 eV

  maximum distance moved by ions :      0.28E-02

    WAVPRE:  cpu time    0.5290: real time    0.5861
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.98 KBytes
  max/ min on nodes  :       4629.23       4589.30

    ORTHCH:  cpu time    0.2579: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.983 BETA=-0.987
     LOOP+:  cpu time   15.4595: real time   15.6672


--------------------------------------- Iteration   4998(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0377: real time    0.0588
    SETDIJ:  cpu time    0.0252: real time    0.0253
     EDDAV:  cpu time    3.7388: real time    3.7393
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0604: real time    0.0605
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8672: real time    3.8896

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1225729E+00  (-0.6105151E-02)
 number of electron     896.0000121 magnetization 
 augmentation part      199.5464965 magnetization 

  free energy =  -0.143754230909E+04  energy without entropy=  -0.143750311803E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4998(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0439: real time    0.0617
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6068: real time    3.6071
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0073: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7457: real time    3.7646

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.9376369E-02  (-0.1005624E-01)
 number of electron     896.0000121 magnetization 
 augmentation part      199.5367110 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.2964  2.2964  2.1094  1.5734  1.5734  1.3987  1.3987  1.1709  1.1050  1.1050
  0.7522  0.7522  0.7442  0.7442  0.5480  0.5480  0.6980  0.6436  0.6436  0.5291
  0.5291  0.2693  0.2693  0.3193  0.3193  0.4268  0.4268  0.3655  0.3655  0.4650
  0.4282  0.4282  0.3517  0.3895  0.4092

  free energy =  -0.143755168546E+04  energy without entropy=  -0.143751261835E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4998(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0438: real time    0.0613
    SETDIJ:  cpu time    0.0258: real time    0.0259
     EDDAV:  cpu time    3.3913: real time    3.3919
       DOS:  cpu time    0.0021: real time    0.0022
    CHARGE:  cpu time    0.0617: real time    0.0617
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    3.5312: real time    3.5496

 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.4183182E-03  (-0.5816452E-03)
 number of electron     896.0000121 magnetization 
 augmentation part      199.5378476 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8174
  2.3565  2.3565  2.1110  1.5053  1.5053  1.5252  1.5252  1.1632  1.1632  0.9964
  0.9964  0.7572  0.7572  0.6299  0.6299  0.7086  0.7086  0.7089  0.5978  0.5489
  0.5489  0.3276  0.3276  0.2628  0.3030  0.3030  0.3965  0.3965  0.4543  0.4543
  0.3758  0.3758  0.4532  0.4046  0.4046  0.3882

  free energy =  -0.143755210378E+04  energy without entropy=  -0.143751292889E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4998(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0594
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    2.3365: real time    2.3368
       DOS:  cpu time    0.0022: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.3990: real time    2.4235

 eigenvalue-minimisations  :   984
 total energy-change (2. order) :-0.4606777E-04  (-0.7412255E-04)
 number of electron     896.0000121 magnetization 
 augmentation part      199.5378476 magnetization 

  free energy =  -0.143755214985E+04  energy without entropy=  -0.143751302127E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0572: real time    0.0572
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5695: real time    0.5696
    STRESS:  cpu time    0.1997: real time    0.1997
    FORCOR:  cpu time    0.0647: real time    0.0649
    FORHAR:  cpu time    0.0399: real time    0.0399
    MIXING:  cpu time    0.0068: real time    0.0068
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16786.92338-17268.71952-17349.24443  -213.74624  -506.18762  -307.80105
  Hartree  2834.78821  2535.68492  2461.20436  -237.10476  -446.32497  -233.23446
  E(xc)   -3987.81929 -3989.14446 -3986.53150     1.60704    -1.07011    -2.90010
  Local    1662.23599  2437.29653  2593.40475   462.99791   956.63246   548.06375
  n-local -2679.10690 -2679.10690 -2679.10690     0.00000     0.00000     0.00000
  augment  1406.05543  1406.05543  1406.05543     0.00000     0.00000     0.00000
  Kinetic 10492.63046 10498.01864 10487.61869    -4.76179     1.53542    -4.96297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.77097   -35.54684   -42.23107     8.99216     4.58518    -0.83482
  in kB     -23.98948   -25.25099   -29.99919     6.38765     3.25712    -0.59302
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.70 kB
  total pressure  =     -7.71 kB
  Total+kin.    -6.151      -5.129     -11.850       5.327       5.209      -2.671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.55214985 eV

  energy  without entropy=    -1437.51302127  energy(sigma->0) =    -1437.53910699
 
 d Force = 0.1327191E+00[ 0.214E-02, 0.263E+00]  d Energy = 0.1323956E+00 0.323E-03
 d Force = 0.7742927E+01[ 0.564E+01, 0.985E+01]  d Ewald  = 0.7743586E+01-0.659E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0951


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9983
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0013: real time    0.0019

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.552150  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.153462 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5237: real time    0.5717
    FEWALD:  cpu time    0.0078: real time    0.0079

 real space projection operators:
  total allocation   :      36872.44 KBytes
  max/ min on nodes  :       4634.72       4587.05

    ORTHCH:  cpu time    0.2580: real time    0.2580
 Prediction of Wavefunctions ALPHA= 1.981 BETA=-0.985
     LOOP+:  cpu time   15.4883: real time   15.6760


--------------------------------------- Iteration   4999(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0383: real time    0.0567
    SETDIJ:  cpu time    0.0257: real time    0.0258
     EDDAV:  cpu time    3.7306: real time    3.7310
       DOS:  cpu time    0.0021: real time    0.0023
    CHARGE:  cpu time    0.0625: real time    0.0626
    MIXING:  cpu time    0.0025: real time    0.0026
    --------------------------------------------
      LOOP:  cpu time    3.8619: real time    3.8815

 eigenvalue-minimisations  :  1776
 total energy-change (2. order) :-0.1461382E+00  (-0.5742846E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.5422619 magnetization 

  free energy =  -0.143769824197E+04  energy without entropy=  -0.143765295859E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4999(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0624
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    3.6295: real time    3.6300
       DOS:  cpu time    0.0022: real time    0.0025
    CHARGE:  cpu time    0.0608: real time    0.0608
    MIXING:  cpu time    0.0074: real time    0.0075
    --------------------------------------------
      LOOP:  cpu time    3.7686: real time    3.7885

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.9015580E-02  (-0.9631845E-02)
 number of electron     896.0000008 magnetization 
 augmentation part      199.5340293 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8214
  2.3798  2.3798  2.1280  1.6683  1.6683  1.5112  1.5112  1.3649  1.0471  0.9769
  0.9769  0.7454  0.7454  0.8928  0.7331  0.7331  0.6503  0.6503  0.7123  0.4315
  0.4315  0.5207  0.5207  0.5450  0.4521  0.4521  0.2634  0.3042  0.3042  0.3532
  0.3532  0.3875  0.3875  0.4572  0.3832  0.3832  0.4104  0.3954

  free energy =  -0.143770725755E+04  energy without entropy=  -0.143766216607E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4999(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0351: real time    0.0584
    SETDIJ:  cpu time    0.0249: real time    0.0250
     EDDAV:  cpu time    3.4423: real time    3.4427
       DOS:  cpu time    0.0020: real time    0.0025
    CHARGE:  cpu time    0.0618: real time    0.0620
    MIXING:  cpu time    0.0075: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time    3.5735: real time    3.5982

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.3748525E-03  (-0.5414184E-03)
 number of electron     896.0000008 magnetization 
 augmentation part      199.5350542 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8204
  2.3586  2.3586  2.1502  1.6636  1.6636  1.5426  1.5426  1.4695  1.0192  1.0192
  1.0107  0.7330  0.7330  0.8615  0.7683  0.7683  0.6980  0.6980  0.7107  0.5498
  0.5498  0.4395  0.4395  0.4891  0.4891  0.2564  0.3541  0.3541  0.3058  0.3058
  0.5090  0.3347  0.3811  0.3811  0.4247  0.4247  0.4140  0.4140  0.4106

  free energy =  -0.143770763240E+04  energy without entropy=  -0.143766256648E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   4999(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0353: real time    0.0609
    SETDIJ:  cpu time    0.0250: real time    0.0251
     EDDAV:  cpu time    2.2880: real time    2.2883
       DOS:  cpu time    0.0021: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time    2.3505: real time    2.3766

 eigenvalue-minimisations  :   960
 total energy-change (2. order) :-0.3470399E-04  (-0.6122092E-04)
 number of electron     896.0000008 magnetization 
 augmentation part      199.5350542 magnetization 

  free energy =  -0.143770766710E+04  energy without entropy=  -0.143766267641E+04


--------------------------------------------------------------------------------------------------------




------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0570: real time    0.0570
    FORLOC:  cpu time    0.0373: real time    0.0373
    FORNL :  cpu time    0.5539: real time    0.5541
    STRESS:  cpu time    0.1964: real time    0.1964
    FORCOR:  cpu time    0.0639: real time    0.0641
    FORHAR:  cpu time    0.0408: real time    0.0408
    MIXING:  cpu time    0.0070: real time    0.0070
    OFIELD:  cpu time    0.0002: real time    0.0003
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16790.72569-17264.46401-17357.65581  -209.19010  -511.29216  -312.98825
  Hartree  2830.13304  2538.39053  2455.00411  -234.63707  -452.22174  -236.54449
  E(xc)   -3987.87149 -3989.19091 -3986.47741     1.43585    -1.38014    -2.84169
  Local    1669.73068  2430.01515  2606.75699   455.95378   968.97757   556.10798
  n-local -2678.31117 -2678.31117 -2678.31117     0.00000     0.00000     0.00000
  augment  1406.30284  1406.30284  1406.30284     0.00000     0.00000     0.00000
  Kinetic 10492.69794 10496.79584 10487.34743    -4.47455     1.42930    -4.78344
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.67533   -36.09321   -42.66450     9.08791     5.51283    -1.04989
  in kB     -23.92155   -25.63911   -30.30708     6.45567     3.91609    -0.74580
  external pressure =      -26.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -7.91 kB
  Total+kin.    -5.924      -5.682     -12.134       5.253       5.743      -2.665


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.70766710 eV

  energy  without entropy=    -1437.66267641  energy(sigma->0) =    -1437.69267020
 
 d Force = 0.1556096E+00[ 0.223E-01, 0.289E+00]  d Energy = 0.1555173E+00 0.923E-04
 d Force = 0.7957445E+01[ 0.576E+01, 0.102E+02]  d Ewald  = 0.7958083E+01-0.638E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0809: real time    0.0979


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9980
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0022

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.707667  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.308980 eV

  maximum distance moved by ions :      0.27E-02

    WAVPRE:  cpu time    0.5288: real time    0.5769
    FEWALD:  cpu time    0.0077: real time    0.0078

 real space projection operators:
  total allocation   :      36864.56 KBytes
  max/ min on nodes  :       4638.66       4585.92

    ORTHCH:  cpu time    0.2574: real time    0.2574
 Prediction of Wavefunctions ALPHA= 1.979 BETA=-0.983
     LOOP+:  cpu time   15.4844: real time   15.6793


--------------------------------------- Iteration   5000(   1)  ---------------------------------------


    POTLOK:  cpu time    0.0382: real time    0.0573
    SETDIJ:  cpu time    0.0244: real time    0.0245
     EDDAV:  cpu time    3.7095: real time    3.7100
       DOS:  cpu time    0.0021: real time    0.0024
    CHARGE:  cpu time    0.0605: real time    0.0607
    MIXING:  cpu time    0.0025: real time    0.0025
    --------------------------------------------
      LOOP:  cpu time    3.8376: real time    3.8579

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1539928E+00  (-0.5466514E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5378247 magnetization 

  free energy =  -0.143786162517E+04  energy without entropy=  -0.143780947385E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   5000(   2)  ---------------------------------------


    POTLOK:  cpu time    0.0359: real time    0.0618
    SETDIJ:  cpu time    0.0252: real time    0.0254
     EDDAV:  cpu time    3.6557: real time    3.6561
       DOS:  cpu time    0.0020: real time    0.0023
    CHARGE:  cpu time    0.0627: real time    0.0628
    MIXING:  cpu time    0.0066: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    3.7880: real time    3.8149

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.9155452E-02  (-0.9804949E-02)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5285093 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8139
  2.3201  2.3201  1.9208  1.6678  1.6678  1.4944  1.4944  1.3809  0.9860  0.9860
  0.8718  0.8718  0.6948  0.6948  0.6920  0.6920  0.7176  0.5136  0.5136  0.5308
  0.5308  0.3061  0.3061  0.2581  0.4043  0.4043  0.3087  0.3691  0.3691  0.4340
  0.4340  0.4678  0.4678  0.3761  0.3960  0.4373

  free energy =  -0.143787078062E+04  energy without entropy=  -0.143781875666E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   5000(   3)  ---------------------------------------


    POTLOK:  cpu time    0.0426: real time    0.0611
    SETDIJ:  cpu time    0.0247: real time    0.0248
     EDDAV:  cpu time    3.3999: real time    3.4003
       DOS:  cpu time    0.0022: real time    0.0023
    CHARGE:  cpu time    0.0612: real time    0.0612
    MIXING:  cpu time    0.0073: real time    0.0074
    --------------------------------------------
      LOOP:  cpu time    3.5380: real time    3.5573

 eigenvalue-minimisations  :  1600
 total energy-change (2. order) :-0.3686653E-03  (-0.5435435E-03)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5301899 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8112
  2.3122  2.3122  1.8186  1.8186  1.5929  1.5929  1.4438  1.3421  1.0426  1.0426
  0.9366  0.9366  0.7600  0.7600  0.6746  0.6746  0.7147  0.5808  0.5808  0.4858
  0.4858  0.2557  0.3019  0.3019  0.3727  0.3727  0.4508  0.4508  0.4232  0.4232
  0.3286  0.3578  0.3578  0.4728  0.3885  0.4245  0.4245

  free energy =  -0.143787114928E+04  energy without entropy=  -0.143781903395E+04


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration   5000(   4)  ---------------------------------------


    POTLOK:  cpu time    0.0436: real time    0.0586
    SETDIJ:  cpu time    0.0251: real time    0.0252
     EDDAV:  cpu time    2.2106: real time    2.2109
       DOS:  cpu time    0.0020: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time    2.2814: real time    2.2970

 eigenvalue-minimisations  :   912
 total energy-change (2. order) :-0.4694715E-04  (-0.6189851E-04)
 number of electron     895.9999915 magnetization 
 augmentation part      199.5301899 magnetization 

  free energy =  -0.143787119623E+04  energy without entropy=  -0.143781907663E+04


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2296  1.2125  1.2538  1.1823
  (the norm of the test charge is              1.0000)
       1 -37.3739       2 -37.2225       3 -37.1893       4 -37.3200       5 -37.1083
       6 -37.3338       7 -37.5117       8 -37.1593       9 -37.3101      10 -37.3728
      11 -37.2077      12 -37.3162      13 -37.1839      14 -37.3089      15 -37.4165
      16 -37.2541      17 -37.3857      18 -37.1771      19 -37.2482      20 -37.5145
      21 -37.3425      22 -37.4743      23 -37.2539      24 -37.4140      25 -37.4130
      26 -37.3882      27 -37.1904      28 -37.2048      29 -37.4596      30 -37.2560
      31 -37.3239      32 -37.4297      33 -34.2780      34 -34.5988      35 -34.4567
      36 -34.2232      37 -34.2908      38 -34.4558      39 -34.6701      40 -34.3734
      41 -34.1756      42 -34.4423      43 -34.4308      44 -34.3146      45 -34.3043
      46 -34.4197      47 -34.2145      48 -34.4893      49 -34.6245      50 -34.4927
      51 -34.6900      52 -34.2319      53 -34.4098      54 -34.3287      55 -34.7066
      56 -34.3874      57 -34.2596      58 -34.1377      59 -34.6492      60 -34.4503
      61 -34.5379      62 -34.1982      63 -34.5370      64 -34.3664      65 -35.5979
      66 -35.2332      67 -35.2494      68 -35.1852      69 -35.5205      70 -35.8066
      71 -35.4570      72 -35.4317      73 -35.3445      74 -35.5393      75 -35.5712
      76 -35.4417      77 -35.6279      78 -35.0678      79 -35.3299      80 -35.4018
      81 -35.3118      82 -35.3191      83 -35.3310      84 -35.1974      85 -35.0905
      86 -35.2269      87 -35.2816      88 -35.2887      89 -35.3294      90 -35.1552
      91 -35.3931      92 -34.7990      93 -35.5341      94 -35.1603      95 -35.3169
      96 -35.1552      97 -39.7576      98 -39.7789      99 -39.7415     100 -39.5669
     101 -39.4696     102 -39.6283     103 -39.4951     104 -39.6852     105 -39.5174
     106 -39.5443     107 -39.4557     108 -39.6930     109 -39.4459     110 -39.5134
     111 -39.6391     112 -39.6242     113 -39.7912     114 -39.4784     115 -39.5906
     116 -39.6774     117 -39.6683     118 -39.4770     119 -39.8420     120 -39.5998
     121 -39.4629     122 -39.7129     123 -39.4096     124 -39.6933     125 -39.7249
     126 -39.4648     127 -39.3698     128 -39.5574
 
 
 
 E-fermi :   5.8485     XC(G=0): -12.4853     alpha+bet :-13.2392


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5845      2.00000
      2     -25.3122      2.00000
      3     -25.2072      2.00000
      4     -25.1957      2.00000
      5     -25.1528      2.00000
      6     -25.1346      2.00000
      7     -25.1318      2.00000
      8     -25.1177      2.00000
      9     -25.0721      2.00000
     10     -25.0498      2.00000
     11     -25.0324      2.00000
     12     -24.9999      2.00000
     13     -24.9877      2.00000
     14     -24.9807      2.00000
     15     -24.9671      2.00000
     16     -24.9573      2.00000
     17     -24.9533      2.00000
     18     -24.9500      2.00000
     19     -24.9347      2.00000
     20     -24.9297      2.00000
     21     -24.9162      2.00000
     22     -24.9112      2.00000
     23     -24.8961      2.00000
     24     -24.8894      2.00000
     25     -24.8875      2.00000
     26     -24.8829      2.00000
     27     -24.8544      2.00000
     28     -24.8473      2.00000
     29     -24.8410      2.00000
     30     -24.8330      2.00000
     31     -24.8247      2.00000
     32     -24.8067      2.00000
     33     -24.8039      2.00000
     34     -24.8025      2.00000
     35     -24.8012      2.00000
     36     -24.7972      2.00000
     37     -24.7957      2.00000
     38     -24.7905      2.00000
     39     -24.7867      2.00000
     40     -24.7844      2.00000
     41     -24.7815      2.00000
     42     -24.7754      2.00000
     43     -24.7736      2.00000
     44     -24.7613      2.00000
     45     -24.7604      2.00000
     46     -24.7588      2.00000
     47     -24.7543      2.00000
     48     -24.7489      2.00000
     49     -24.7367      2.00000
     50     -24.7345      2.00000
     51     -24.7324      2.00000
     52     -24.7169      2.00000
     53     -24.7096      2.00000
     54     -24.7055      2.00000
     55     -24.7002      2.00000
     56     -24.6967      2.00000
     57     -24.6930      2.00000
     58     -24.6818      2.00000
     59     -24.6786      2.00000
     60     -24.6693      2.00000
     61     -24.6614      2.00000
     62     -24.6607      2.00000
     63     -24.6535      2.00000
     64     -24.6519      2.00000
     65     -24.6490      2.00000
     66     -24.6427      2.00000
     67     -24.6390      2.00000
     68     -24.6125      2.00000
     69     -24.6027      2.00000
     70     -24.5998      2.00000
     71     -24.5951      2.00000
     72     -24.5842      2.00000
     73     -24.5801      2.00000
     74     -24.5684      2.00000
     75     -24.5659      2.00000
     76     -24.5495      2.00000
     77     -24.5366      2.00000
     78     -24.5342      2.00000
     79     -24.5242      2.00000
     80     -24.5213      2.00000
     81     -24.5140      2.00000
     82     -24.5106      2.00000
     83     -24.4733      2.00000
     84     -24.4370      2.00000
     85     -24.4095      2.00000
     86     -24.4075      2.00000
     87     -24.4056      2.00000
     88     -24.3633      2.00000
     89     -24.3309      2.00000
     90     -24.2500      2.00000
     91     -24.2430      2.00000
     92     -24.2039      2.00000
     93     -24.2003      2.00000
     94     -24.1894      2.00000
     95     -24.0657      2.00000
     96     -23.7757      2.00000
     97      -1.7441      2.00000
     98      -0.8360      2.00000
     99      -0.7033      2.00000
    100      -0.5779      2.00000
    101      -0.4111      2.00000
    102      -0.3591      2.00000
    103      -0.2157      2.00000
    104      -0.0181      2.00000
    105       0.0464      2.00000
    106       0.1478      2.00000
    107       0.2559      2.00000
    108       0.3010      2.00000
    109       0.3543      2.00000
    110       0.4061      2.00000
    111       0.5030      2.00000
    112       0.5394      2.00000
    113       0.6472      2.00000
    114       0.6544      2.00000
    115       0.7288      2.00000
    116       0.9983      2.00000
    117       1.0563      2.00000
    118       1.0723      2.00000
    119       1.1252      2.00000
    120       1.1755      2.00000
    121       1.1877      2.00000
    122       1.2205      2.00000
    123       1.2296      2.00000
    124       1.2601      2.00000
    125       1.2891      2.00000
    126       1.3061      2.00000
    127       1.3426      2.00000
    128       1.3658      2.00000
    129       1.3943      2.00000
    130       1.4135      2.00000
    131       1.4377      2.00000
    132       1.4762      2.00000
    133       1.5034      2.00000
    134       1.5199      2.00000
    135       1.5412      2.00000
    136       1.5527      2.00000
    137       1.5691      2.00000
    138       1.5930      2.00000
    139       1.6187      2.00000
    140       1.6423      2.00000
    141       1.6479      2.00000
    142       1.6663      2.00000
    143       1.6930      2.00000
    144       1.7308      2.00000
    145       1.7383      2.00000
    146       1.7389      2.00000
    147       1.7692      2.00000
    148       1.7975      2.00000
    149       1.8119      2.00000
    150       1.8273      2.00000
    151       1.8396      2.00000
    152       1.8684      2.00000
    153       1.8839      2.00000
    154       1.9092      2.00000
    155       1.9218      2.00000
    156       1.9299      2.00000
    157       1.9558      2.00000
    158       1.9591      2.00000
    159       1.9701      2.00000
    160       1.9902      2.00000
    161       2.0165      2.00000
    162       2.0244      2.00000
    163       2.0436      2.00000
    164       2.0553      2.00000
    165       2.0771      2.00000
    166       2.0904      2.00000
    167       2.0935      2.00000
    168       2.0982      2.00000
    169       2.1160      2.00000
    170       2.1350      2.00000
    171       2.1460      2.00000
    172       2.1657      2.00000
    173       2.1841      2.00000
    174       2.1927      2.00000
    175       2.2040      2.00000
    176       2.2151      2.00000
    177       2.2312      2.00000
    178       2.2514      2.00000
    179       2.2643      2.00000
    180       2.2739      2.00000
    181       2.2799      2.00000
    182       2.2850      2.00000
    183       2.2984      2.00000
    184       2.3181      2.00000
    185       2.3272      2.00000
    186       2.3364      2.00000
    187       2.3486      2.00000
    188       2.3547      2.00000
    189       2.3668      2.00000
    190       2.3807      2.00000
    191       2.4030      2.00000
    192       2.4098      2.00000
    193       2.4176      2.00000
    194       2.4273      2.00000
    195       2.4437      2.00000
    196       2.4598      2.00000
    197       2.4651      2.00000
    198       2.4684      2.00000
    199       2.4811      2.00000
    200       2.4945      2.00000
    201       2.5032      2.00000
    202       2.5176      2.00000
    203       2.5244      2.00000
    204       2.5376      2.00000
    205       2.5440      2.00000
    206       2.5644      2.00000
    207       2.5715      2.00000
    208       2.6106      2.00000
    209       2.6152      2.00000
    210       2.6200      2.00000
    211       2.6372      2.00000
    212       2.6642      2.00000
    213       2.6701      2.00000
    214       2.6986      2.00000
    215       2.7113      2.00000
    216       2.7322      2.00000
    217       2.7478      2.00000
    218       2.7700      2.00000
    219       2.7856      2.00000
    220       2.7991      2.00000
    221       2.8165      2.00000
    222       2.8621      2.00000
    223       2.9119      2.00000
    224       2.9340      2.00000
    225       2.9732      2.00000
    226       2.9802      2.00000
    227       2.9974      2.00000
    228       3.0145      2.00000
    229       3.0391      2.00000
    230       3.0449      2.00000
    231       3.0606      2.00000
    232       3.0815      2.00000
    233       3.0934      2.00000
    234       3.1012      2.00000
    235       3.1090      2.00000
    236       3.1278      2.00000
    237       3.1339      2.00000
    238       3.1461      2.00000
    239       3.1539      2.00000
    240       3.1675      2.00000
    241       3.1711      2.00000
    242       3.1880      2.00000
    243       3.2049      2.00000
    244       3.2269      2.00000
    245       3.2334      2.00000
    246       3.2547      2.00000
    247       3.2577      2.00000
    248       3.2654      2.00000
    249       3.2692      2.00000
    250       3.2864      2.00000
    251       3.2935      2.00000
    252       3.3070      2.00000
    253       3.3178      2.00000
    254       3.3223      2.00000
    255       3.3406      2.00000
    256       3.3455      2.00000
    257       3.3577      2.00000
    258       3.3660      2.00000
    259       3.3947      2.00000
    260       3.4037      2.00000
    261       3.4168      2.00000
    262       3.4244      2.00000
    263       3.4392      2.00000
    264       3.4571      2.00000
    265       3.4595      2.00000
    266       3.4795      2.00000
    267       3.4848      2.00000
    268       3.5032      2.00000
    269       3.5073      2.00000
    270       3.5250      2.00000
    271       3.5313      2.00000
    272       3.5340      2.00000
    273       3.5582      2.00000
    274       3.5657      2.00000
    275       3.5729      2.00000
    276       3.6008      2.00000
    277       3.6058      2.00000
    278       3.6178      2.00000
    279       3.6203      2.00000
    280       3.6340      2.00000
    281       3.6419      2.00000
    282       3.6441      2.00000
    283       3.6604      2.00000
    284       3.6665      2.00000
    285       3.6776      2.00000
    286       3.7026      2.00000
    287       3.7078      2.00000
    288       3.7179      2.00000
    289       3.7254      2.00000
    290       3.7342      2.00000
    291       3.7447      2.00000
    292       3.7651      2.00000
    293       3.7690      2.00000
    294       3.7802      2.00000
    295       3.7924      2.00000
    296       3.8030      2.00000
    297       3.8131      2.00000
    298       3.8294      2.00000
    299       3.8409      2.00000
    300       3.8549      2.00000
    301       3.8628      2.00000
    302       3.8711      2.00000
    303       3.8811      2.00000
    304       3.8948      2.00000
    305       3.9051      2.00000
    306       3.9185      2.00000
    307       3.9341      2.00000
    308       3.9349      2.00000
    309       3.9624      2.00000
    310       3.9738      2.00000
    311       3.9800      2.00000
    312       3.9853      2.00000
    313       3.9973      2.00000
    314       4.0080      2.00000
    315       4.0287      2.00000
    316       4.0343      2.00000
    317       4.0445      2.00000
    318       4.0531      2.00000
    319       4.0665      2.00000
    320       4.0717      2.00000
    321       4.0925      2.00000
    322       4.0951      2.00000
    323       4.1016      2.00000
    324       4.1077      2.00000
    325       4.1316      2.00000
    326       4.1337      2.00000
    327       4.1501      2.00000
    328       4.1588      2.00000
    329       4.1715      2.00000
    330       4.1793      2.00000
    331       4.1967      2.00000
    332       4.2096      2.00000
    333       4.2207      2.00000
    334       4.2308      2.00000
    335       4.2616      2.00000
    336       4.2740      2.00000
    337       4.2851      2.00000
    338       4.2878      2.00000
    339       4.2896      2.00000
    340       4.3147      2.00000
    341       4.3388      2.00000
    342       4.3436      2.00000
    343       4.3461      2.00000
    344       4.3543      2.00000
    345       4.3760      2.00000
    346       4.3877      2.00000
    347       4.3958      2.00000
    348       4.4036      2.00000
    349       4.4163      2.00000
    350       4.4380      2.00000
    351       4.4472      2.00000
    352       4.4570      2.00000
    353       4.4655      2.00000
    354       4.4740      2.00000
    355       4.4843      2.00000
    356       4.4923      2.00000
    357       4.5104      2.00000
    358       4.5251      2.00000
    359       4.5432      2.00000
    360       4.5571      2.00000
    361       4.5673      2.00000
    362       4.5752      2.00000
    363       4.5854      2.00000
    364       4.5963      2.00000
    365       4.6010      2.00000
    366       4.6275      2.00000
    367       4.6378      2.00000
    368       4.6471      2.00000
    369       4.6689      2.00000
    370       4.6759      2.00000
    371       4.6800      2.00000
    372       4.7065      2.00000
    373       4.7103      2.00000
    374       4.7200      2.00000
    375       4.7554      2.00000
    376       4.7579      2.00000
    377       4.7643      2.00000
    378       4.7710      2.00000
    379       4.7813      2.00000
    380       4.8031      2.00000
    381       4.8171      2.00000
    382       4.8223      2.00000
    383       4.8311      2.00000
    384       4.8422      2.00000
    385       4.8500      2.00000
    386       4.8664      2.00000
    387       4.8768      2.00000
    388       4.8882      2.00000
    389       4.9001      2.00000
    390       4.9049      2.00000
    391       4.9272      2.00000
    392       4.9317      2.00000
    393       4.9488      2.00000
    394       4.9614      2.00000
    395       4.9627      2.00000
    396       4.9736      2.00000
    397       5.0010      2.00000
    398       5.0019      2.00000
    399       5.0112      2.00000
    400       5.0270      2.00000
    401       5.0455      2.00000
    402       5.0630      2.00000
    403       5.0747      2.00000
    404       5.0915      2.00000
    405       5.0959      2.00000
    406       5.1075      2.00000
    407       5.1173      2.00000
    408       5.1367      2.00001
    409       5.1505      2.00001
    410       5.1556      2.00001
    411       5.1769      2.00002
    412       5.1959      2.00004
    413       5.2045      2.00005
    414       5.2090      2.00006
    415       5.2297      2.00011
    416       5.2470      2.00018
    417       5.2752      2.00039
    418       5.2803      2.00044
    419       5.2960      2.00066
    420       5.3175      2.00113
    421       5.3193      2.00118
    422       5.3358      2.00173
    423       5.3664      2.00342
    424       5.3836      2.00489
    425       5.4243      2.01062
    426       5.4319      2.01211
    427       5.4412      2.01419
    428       5.4699      2.02226
    429       5.4810      2.02607
    430       5.5081      2.03691
    431       5.5322      2.04785
    432       5.5643      2.06194
    433       5.5981      2.07070
    434       5.6112      2.07044
    435       5.6251      2.06680
    436       5.6351      2.06151
    437       5.6455      2.05321
    438       5.6794      2.00162
    439       5.6992      1.94999
    440       5.7090      1.91792
    441       5.7281      1.84175
    442       5.7506      1.72875
    443       5.7564      1.69499
    444       5.7703      1.60932
    445       5.7733      1.58955
    446       5.7952      1.43401
    447       5.8041      1.36568
    448       5.8282      1.17066
    449       5.8437      1.04030
    450       5.8686      0.83089
    451       5.8945      0.62195
    452       5.9072      0.52614
    453       5.9393      0.31223
    454       5.9720      0.14462
    455       5.9770      0.12382
    456       5.9867      0.08653
    457       6.0150      0.00431
    458       6.0367     -0.03575
    459       6.0445     -0.04583
    460       6.0713     -0.06654
    461       6.0865     -0.07052
    462       6.1061     -0.06979
    463       6.1387     -0.05956
    464       6.1600     -0.05007
    465       6.1787     -0.04145
    466       6.1922     -0.03551
    467       6.2065     -0.02964
    468       6.2408     -0.01808
    469       6.2519     -0.01512
    470       6.2787     -0.00953
    471       6.2903     -0.00768
    472       6.3287     -0.00357
    473       6.3523     -0.00213
    474       6.3792     -0.00113
    475       6.3919     -0.00083
    476       6.4095     -0.00053
    477       6.4202     -0.00040
    478       6.4528     -0.00017
    479       6.4810     -0.00007
    480       6.4959     -0.00005
    481       6.5289     -0.00002
    482       6.5537     -0.00001
    483       6.5707     -0.00000
    484       6.6038     -0.00000
    485       6.6082     -0.00000
    486       6.6280     -0.00000
    487       6.6582     -0.00000
    488       6.6672     -0.00000
    489       6.7117     -0.00000
    490       6.7314     -0.00000
    491       6.7709     -0.00000
    492       6.7902     -0.00000
    493       6.8015     -0.00000
    494       6.8192     -0.00000
    495       6.8284     -0.00000
    496       6.8655     -0.00000
    497       6.8697     -0.00000
    498       6.9126     -0.00000
    499       6.9309     -0.00000
    500       6.9456     -0.00000
    501       6.9637     -0.00000
    502       6.9891     -0.00000
    503       6.9979     -0.00000
    504       7.0396     -0.00000
    505       7.0555     -0.00000
    506       7.0877     -0.00000
    507       7.0977     -0.00000
    508       7.1236     -0.00000
    509       7.1398     -0.00000
    510       7.1529     -0.00000
    511       7.1767     -0.00000
    512       7.2073     -0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -7.442  -0.002  -0.001   0.004  -0.001  -7.664  -0.002  -0.001
 -0.002  -7.444  -0.001  -0.002   0.001  -0.002  -7.666  -0.001
 -0.001  -0.001  -7.464   0.000  -0.000  -0.001  -0.001  -7.686
  0.004  -0.002   0.000  -7.440   0.001   0.004  -0.002   0.000
 -0.001   0.001  -0.000   0.001  -7.461  -0.001   0.001  -0.000
 -7.664  -0.002  -0.001   0.004  -0.001  -7.876  -0.002  -0.001
 -0.002  -7.666  -0.001  -0.002   0.001  -0.002  -7.877  -0.001
 -0.001  -0.001  -7.686   0.000  -0.000  -0.001  -0.001  -7.897
  0.004  -0.002   0.000  -7.662   0.001   0.004  -0.002   0.000
 -0.001   0.001  -0.000   0.001  -7.683  -0.001   0.001  -0.000
 -0.000  -0.001  -0.000  -0.001  -0.000  -0.000  -0.001  -0.000
  0.000  -0.003  -0.000  -0.002  -0.001   0.000  -0.003  -0.000
 -0.005   0.006   0.001  -0.002   0.004  -0.005   0.006   0.001
 -0.002  -0.006   0.005  -0.003   0.001  -0.002  -0.006   0.005
 -0.003  -0.002   0.004   0.009  -0.004  -0.003  -0.002   0.004
 -0.006   0.008   0.001  -0.002   0.005  -0.006   0.008   0.001
 -0.002  -0.007   0.006  -0.004   0.002  -0.002  -0.007   0.006
 -0.003  -0.002   0.004   0.011  -0.005  -0.003  -0.002   0.004
 total augmentation occupancy for first ion, spin component:           1
  1.451  -0.091   0.125   0.000  -0.013  -2.195   0.129  -0.161  -0.003   0.025   0.040  -0.001   0.029   0.002  -0.025  -0.002
 -0.091   1.337   0.038  -0.004  -0.115   0.129  -2.065  -0.055   0.004   0.144  -0.024   0.000   0.049  -0.014   0.005  -0.006
  0.125   0.038   1.658  -0.089  -0.052  -0.157  -0.054  -2.472   0.111   0.065   0.111  -0.007   0.009   0.060  -0.028  -0.001
  0.000  -0.004  -0.089   1.388  -0.171  -0.005   0.006   0.113  -2.063   0.235   0.140  -0.006  -0.001  -0.019   0.047   0.001
 -0.013  -0.115  -0.052  -0.171   1.842   0.025   0.144   0.065   0.231  -2.716  -0.033   0.003  -0.005  -0.001   0.007  -0.001
 -2.195   0.129  -0.157  -0.005   0.025   3.955  -0.206   0.178   0.062  -0.059  -0.067   0.000  -0.048  -0.036   0.042   0.002
  0.129  -2.065  -0.054   0.006   0.144  -0.206   3.824   0.054  -0.056  -0.159   0.075  -0.001  -0.061  -0.011  -0.028   0.009
 -0.161  -0.055  -2.472   0.113   0.065   0.178   0.054   3.955  -0.128  -0.074  -0.124   0.009  -0.024  -0.046   0.031   0.002
 -0.003   0.004   0.111  -2.063   0.231   0.062  -0.056  -0.128   3.791  -0.280  -0.186   0.007  -0.029   0.025  -0.029   0.001
  0.025   0.144   0.065   0.235  -2.716  -0.059  -0.159  -0.074  -0.280   4.269   0.016  -0.003  -0.001   0.010   0.021   0.002
  0.040  -0.024   0.111   0.140  -0.033  -0.067   0.075  -0.124  -0.186   0.016   1.898  -0.089   0.006  -0.022   0.010  -0.001
 -0.001   0.000  -0.007  -0.006   0.003   0.000  -0.001   0.009   0.007  -0.003  -0.089   0.005  -0.000   0.002   0.000   0.000
  0.029   0.049   0.009  -0.001  -0.005  -0.048  -0.061  -0.024  -0.029  -0.001   0.006  -0.000   0.314  -0.000   0.002  -0.035
  0.002  -0.014   0.060  -0.019  -0.001  -0.036  -0.011  -0.046   0.025   0.010  -0.022   0.002  -0.000   0.285  -0.014   0.001
 -0.025   0.005  -0.028   0.047   0.007   0.042  -0.028   0.031  -0.029   0.021   0.010   0.000   0.002  -0.014   0.310  -0.001
 -0.002  -0.006  -0.001   0.001  -0.001   0.002   0.009   0.002   0.001   0.002  -0.001   0.000  -0.035   0.001  -0.001   0.004
  0.001   0.004  -0.007   0.003  -0.001   0.001  -0.003   0.006  -0.005   0.000   0.003  -0.000   0.001  -0.032   0.001  -0.000
  0.003   0.000   0.002  -0.007   0.001  -0.006   0.001  -0.001   0.008  -0.004  -0.002   0.000  -0.001   0.001  -0.035   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.0574: real time    0.0574
    FORLOC:  cpu time    0.0361: real time    0.0361
    FORNL :  cpu time    0.5574: real time    0.5578
    STRESS:  cpu time    0.1960: real time    0.1960
    FORCOR:  cpu time    0.0620: real time    0.0622
    FORHAR:  cpu time    0.0403: real time    0.0405
    MIXING:  cpu time    0.0075: real time    0.0076
    OFIELD:  cpu time    0.0002: real time    0.0004
 only isotrope contributions calculated
  for stress because ISIF=1 (only pressure is correct)

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  7024.36852  7024.36852  7024.36852
  Ewald  -16796.83340-17259.02659-17364.73699  -205.05816  -516.33279  -316.83042
  Hartree  2823.94796  2541.76897  2449.81887  -232.06894  -457.92847  -238.84826
  E(xc)   -3987.92134 -3989.23301 -3986.42732     1.27613    -1.68563    -2.76846
  Local    1680.84092  2420.77732  2617.69865   449.13577   981.01955   561.69636
  n-local -2677.42425 -2677.42425 -2677.42425     0.00000     0.00000     0.00000
  augment  1406.53799  1406.53799  1406.53799     0.00000     0.00000     0.00000
  Kinetic 10492.78544 10495.49783 10487.00730    -4.19861     1.27946    -4.54658
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -33.69816   -36.73322   -43.15724     9.08619     6.35212    -1.29737
  in kB     -23.93776   -26.09374   -30.65710     6.45445     4.51228    -0.92159
  external pressure =      -26.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =     18.71 kB
  total pressure  =     -8.18 kB
  Total+kin.    -5.793      -6.312     -12.445       5.138       6.195      -2.653

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      224.58
  volume of cell :     2255.45
      direct lattice vectors                 reciprocal lattice vectors
    13.114278276  0.000000000  0.000000000     0.076252767  0.000000000  0.000000000
     0.000000000 13.114278276  0.000000000     0.000000000  0.076252767  0.000000000
     0.000000000  0.000000000 13.114278276     0.000000000  0.000000000  0.076252767

  length of vectors
    13.114278276 13.114278276 13.114278276     0.076252767  0.076252767  0.076252767


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.374E+01 0.305E+01 -.377E+02   0.412E+01 -.279E+01 0.376E+02   -.952E+00 -.215E+00 -.508E+00   0.119E-01 0.267E-01 0.133E-01
   0.278E+02 0.510E+02 -.393E+02   -.278E+02 -.517E+02 0.386E+02   -.195E+01 -.228E+00 0.545E+00   0.254E-01 -.156E-01 -.415E-01
   -.240E+02 -.586E+02 -.168E+02   0.245E+02 0.593E+02 0.168E+02   0.926E-01 0.121E+01 -.388E+00   -.171E-01 -.112E-01 -.190E-02
   -.531E+02 -.371E+01 -.444E+02   0.535E+02 0.383E+01 0.448E+02   -.851E-01 0.969E+00 0.419E+00   0.268E-01 0.250E-01 -.159E-01
   -.818E+02 -.306E+02 0.669E+01   0.835E+02 0.322E+02 -.502E+01   0.363E+00 0.370E+00 0.150E+01   0.150E-01 -.183E-01 0.298E-01
   -.462E+02 0.151E+01 0.712E+02   0.466E+02 -.230E+01 -.715E+02   -.102E+01 -.151E+00 -.852E-01   0.229E-01 0.455E-02 0.220E-01
   -.149E+02 -.269E+01 0.123E+02   0.147E+02 0.264E+01 -.122E+02   0.911E-01 -.639E+00 -.718E+00   0.241E-01 0.124E-01 0.355E-02
   0.113E+03 -.706E+02 0.360E+02   -.114E+03 0.715E+02 -.371E+02   -.729E+00 -.326E-01 -.115E+01   -.153E-01 -.135E-01 0.158E-01
   -.751E+02 -.237E+02 0.394E+01   0.756E+02 0.251E+02 -.312E+01   0.567E+00 0.142E+01 -.154E+00   0.369E-01 -.198E-01 -.130E-01
   0.591E+02 -.284E+02 0.190E+02   -.596E+02 0.290E+02 -.184E+02   -.836E+00 0.150E+01 -.153E+01   -.288E-01 -.576E-02 -.175E-01
   -.258E+02 -.573E+02 -.114E+01   0.257E+02 0.567E+02 0.190E+01   0.501E+00 -.133E+01 -.930E+00   0.234E-01 -.882E-02 -.113E-01
   -.249E+02 -.410E+02 -.374E+02   0.252E+02 0.407E+02 0.370E+02   -.192E+00 -.660E+00 -.480E+00   -.693E-02 -.199E-02 -.311E-01
   -.155E+02 -.744E+02 -.754E+02   0.160E+02 0.740E+02 0.754E+02   0.190E+01 0.996E+00 0.103E+01   -.229E-01 0.514E-02 0.257E-01
   -.123E+02 -.108E+01 0.256E+02   0.125E+02 0.191E+01 -.253E+02   -.184E+00 0.158E+01 -.521E+00   -.920E-02 0.603E-02 -.278E-01
   0.807E+02 -.790E+01 -.281E+02   -.818E+02 0.882E+01 0.283E+02   -.150E+01 0.354E+00 -.135E+01   -.185E-01 0.470E-02 0.145E-01
   -.157E+02 -.767E+02 0.165E+02   0.164E+02 0.775E+02 -.171E+02   0.655E+00 -.585E+00 0.548E-01   -.543E-02 0.840E-02 -.106E-01
   -.130E+02 -.482E+02 -.915E+01   0.141E+02 0.480E+02 0.982E+01   0.225E+01 0.244E+00 -.452E+00   0.174E-01 0.279E-01 0.316E-01
   -.322E+02 0.451E+02 0.327E+02   0.316E+02 -.452E+02 -.325E+02   -.733E+00 -.759E+00 -.449E+00   0.233E-01 0.765E-02 -.270E-01
   0.672E+02 0.798E+02 -.201E+01   -.678E+02 -.799E+02 0.230E+01   0.612E-01 -.143E+01 0.551E+00   -.594E-02 0.165E-01 -.260E-01
   0.299E+02 0.149E+02 -.423E+02   -.303E+02 -.148E+02 0.422E+02   0.786E+00 -.165E+00 0.142E+00   -.135E-01 0.555E-02 -.152E-01
   -.169E+02 -.262E+02 0.548E+02   0.162E+02 0.276E+02 -.548E+02   0.218E+00 0.208E+01 -.851E+00   -.130E-01 0.319E-01 0.101E-01
   -.281E+02 -.135E+02 0.317E+02   0.271E+02 0.131E+02 -.327E+02   -.134E+01 0.177E+01 0.855E+00   0.245E-01 -.182E-01 0.762E-03
   0.988E+02 0.394E+02 -.270E+02   -.981E+02 -.401E+02 0.269E+02   -.361E+00 -.263E+00 -.116E+01   -.254E-01 -.215E-01 -.280E-01
   0.571E+02 0.234E+02 -.307E+02   -.576E+02 -.232E+02 0.310E+02   0.863E+00 -.128E+01 0.838E+00   -.235E-01 0.646E-02 -.212E-01
   0.163E+02 0.875E+01 -.470E+01   -.165E+02 -.814E+01 0.490E+01   -.197E+01 -.662E+00 0.467E+00   -.175E-01 -.440E-02 -.173E-01
   -.524E+02 0.377E+02 0.461E+02   0.529E+02 -.378E+02 -.470E+02   -.601E+00 0.159E+01 -.152E+00   0.485E-02 0.140E-01 -.106E-01
   -.353E+02 -.135E+02 0.212E+02   0.364E+02 0.150E+02 -.203E+02   -.215E-01 -.123E+01 -.192E+01   0.360E-01 0.143E-01 0.542E-01
   0.212E+02 0.181E+02 0.512E+02   -.234E+02 -.201E+02 -.523E+02   -.385E+00 0.878E+00 -.100E+01   0.148E-01 0.113E-01 -.219E-01
   0.119E+02 0.138E+02 -.243E+02   -.130E+02 -.138E+02 0.231E+02   -.603E+00 -.741E+00 0.281E+00   -.554E-02 0.213E-01 0.243E-01
   -.192E+02 0.640E+02 -.193E+02   0.189E+02 -.638E+02 0.197E+02   0.329E+00 0.660E+00 -.838E+00   -.176E-01 0.160E-01 -.512E-02
   -.148E+02 -.649E+01 -.274E+02   0.170E+02 0.840E+01 0.294E+02   0.135E+00 -.845E-01 0.983E+00   0.454E-02 -.545E-02 -.421E-01
   0.853E+01 0.210E+02 0.387E+02   -.929E+01 -.210E+02 -.392E+02   -.435E+00 0.122E+01 0.647E+00   -.250E-01 -.236E-01 0.129E-01
   -.458E+02 -.401E+01 -.104E+03   0.423E+02 0.554E+01 0.107E+03   0.157E+01 -.160E+00 -.128E+01   0.464E-01 -.319E-01 -.544E-01
   0.714E+02 0.627E+02 0.698E+02   -.736E+02 -.640E+02 -.707E+02   -.881E-01 0.715E+00 0.515E-01   0.263E-01 -.810E-02 0.690E-01
   0.402E+01 -.287E+02 0.389E+02   -.170E+01 0.292E+02 -.420E+02   -.126E+01 -.328E+00 0.683E+00   -.111E-01 0.508E-01 0.312E-01
   0.217E+02 0.925E+02 -.512E+02   -.247E+02 -.940E+02 0.519E+02   0.234E+01 -.408E-01 -.449E+00   0.145E-01 -.222E-01 0.110E-02
   -.490E+02 -.613E+02 -.160E+02   0.501E+02 0.620E+02 0.153E+02   -.165E+01 -.818E+00 0.771E+00   -.128E-01 -.359E-01 -.932E-02
   0.496E+02 0.910E+02 0.714E+02   -.469E+02 -.975E+02 -.687E+02   -.135E+01 0.239E+01 -.800E-01   -.384E-01 0.267E-01 0.262E-01
   0.720E+02 0.373E+02 0.122E+03   -.716E+02 -.373E+02 -.122E+03   -.557E+00 0.540E+00 0.144E+00   0.205E-01 -.926E-01 0.282E-01
   0.627E+02 0.572E+02 0.171E+03   -.621E+02 -.559E+02 -.174E+03   -.583E-01 -.168E+01 0.642E+00   0.839E-02 -.178E-01 0.499E-01
   -.474E+02 -.163E+03 0.585E+02   0.513E+02 0.165E+03 -.638E+02   -.150E+01 -.913E+00 0.206E+01   -.692E-01 0.115E-01 -.556E-02
   -.934E+02 0.161E+03 0.658E+02   0.922E+02 -.161E+03 -.683E+02   0.108E+01 -.121E+01 0.891E-01   -.142E-01 -.551E-02 -.161E-02
   -.331E+02 0.820E+02 0.142E+03   0.358E+02 -.852E+02 -.140E+03   -.116E+01 0.101E+01 -.146E+01   -.165E-01 -.185E-01 0.692E-01
   0.855E+01 0.125E+03 -.906E+02   -.842E+01 -.129E+03 0.907E+02   -.692E+00 0.366E+00 0.414E+00   0.412E-01 0.265E-01 -.598E-01
   0.188E+02 0.534E+02 0.133E+03   -.246E+02 -.599E+02 -.136E+03   0.323E+01 0.404E+01 0.134E+01   0.398E-01 -.291E-02 0.756E-01
   -.115E+02 0.312E+02 -.117E+02   0.156E+02 -.353E+02 0.136E+02   -.142E+01 0.133E+01 -.117E+01   -.242E-01 -.129E-01 -.868E-02
   0.228E+02 -.623E+02 -.417E+02   -.207E+02 0.625E+02 0.411E+02   -.116E+01 0.224E+00 -.625E+00   -.607E-02 -.303E-01 0.578E-01
   0.567E+02 0.161E+03 -.160E+02   -.595E+02 -.163E+03 0.194E+02   0.685E+00 -.368E+00 -.110E+01   -.349E-01 0.128E-01 -.322E-01
   -.912E+02 -.771E+02 0.370E+01   0.907E+02 0.767E+02 -.407E+01   0.161E+00 -.460E+00 0.603E+00   0.867E-01 0.417E-01 -.106E-01
   0.809E+02 0.341E+02 -.113E+03   -.811E+02 -.345E+02 0.113E+03   -.566E+00 0.413E+00 -.477E+00   -.221E-01 -.124E-01 -.389E-01
   -.309E+02 0.113E+03 0.616E+02   0.311E+02 -.113E+03 -.626E+02   0.346E+00 0.451E+00 0.652E+00   -.188E-01 0.192E-01 -.476E-01
   0.414E+02 -.457E+02 -.206E+02   -.430E+02 0.462E+02 0.191E+02   0.720E+00 0.101E+01 0.333E+00   0.545E-02 0.381E-01 0.803E-01
   -.386E+02 -.296E+02 -.133E+02   0.355E+02 0.288E+02 0.120E+02   0.121E+01 0.125E+00 0.482E-01   0.128E-01 0.510E-02 0.162E-01
   -.541E+02 0.376E+01 0.188E+03   0.509E+02 -.589E+01 -.189E+03   0.118E+01 0.103E+01 -.107E+01   0.158E-01 0.821E-02 0.125E-01
   -.678E+02 -.434E+02 -.365E+02   0.685E+02 0.442E+02 0.367E+02   -.755E+00 -.351E+00 0.339E+00   -.423E-01 0.713E-02 -.463E-01
   -.404E+02 -.683E+02 -.463E+02   0.411E+02 0.675E+02 0.497E+02   0.288E+00 -.587E+00 -.437E+00   -.690E-02 0.610E-03 -.344E-01
   0.134E+03 0.830E+02 -.653E+02   -.139E+03 -.878E+02 0.685E+02   0.276E+01 0.184E+01 -.981E+00   -.103E-01 0.285E-01 0.460E-02
   0.108E+03 -.125E+03 -.827E+02   -.109E+03 0.126E+03 0.869E+02   0.961E+00 -.241E+00 -.107E+01   -.193E-01 -.498E-02 -.492E-01
   -.123E+03 -.101E+03 0.766E+01   0.121E+03 0.103E+03 -.573E+01   0.112E+01 -.806E+00 -.632E+00   0.431E-01 0.188E-01 -.280E-01
   0.150E+02 -.656E+02 -.191E+03   -.129E+02 0.687E+02 0.190E+03   0.114E+00 -.975E+00 0.332E+00   0.111E-01 -.281E-01 -.320E-01
   -.511E+02 0.612E+02 0.164E+03   0.514E+02 -.614E+02 -.165E+03   -.194E+00 0.222E+00 -.144E+00   0.842E-02 0.929E-02 0.422E-02
   -.806E+02 -.494E+02 -.753E+02   0.815E+02 0.455E+02 0.711E+02   0.572E+00 0.607E+00 0.135E+01   0.361E-01 0.358E-01 0.487E-02
   0.101E+03 0.311E+02 0.783E+00   -.999E+02 -.299E+02 0.138E+01   0.396E+00 0.239E+00 -.557E+00   -.165E-01 -.446E-01 -.238E-01
   0.975E+01 -.601E+01 -.104E+03   -.895E+01 0.561E+01 0.108E+03   -.598E+00 0.280E-01 -.749E+00   -.495E-01 0.289E-01 0.388E-02
   -.251E+02 0.221E+02 -.203E+02   0.254E+02 -.221E+02 0.202E+02   -.167E+01 -.143E+01 0.258E+00   0.182E-01 0.136E-01 -.270E-01
   -.568E+01 -.470E+02 0.321E+02   0.578E+01 0.475E+02 -.329E+02   0.117E+01 -.283E+00 0.116E+00   0.117E-01 -.848E-02 0.128E-01
   0.973E+01 0.389E+02 0.362E+02   -.935E+01 -.396E+02 -.366E+02   0.101E+01 0.541E+00 0.221E+01   -.696E-03 0.318E-02 -.233E-01
   0.434E+02 0.470E+01 0.247E+02   -.430E+02 -.487E+01 -.249E+02   0.762E+00 0.120E+01 0.919E+00   -.199E-01 -.542E-03 0.806E-02
   -.133E+02 -.763E+02 -.297E+02   0.132E+02 0.763E+02 0.291E+02   -.148E+01 0.140E+01 0.732E+00   -.127E-01 0.162E-02 0.176E-01
   0.198E+02 0.152E+02 0.418E+02   -.197E+02 -.148E+02 -.420E+02   -.109E+01 -.139E+01 -.762E+00   0.117E-01 -.207E-01 0.465E-02
   0.438E+02 0.929E+02 0.368E+02   -.442E+02 -.929E+02 -.374E+02   -.840E+00 -.235E+01 -.580E+00   -.192E-01 0.929E-03 -.899E-02
   -.288E+02 -.183E+02 -.226E+01   0.297E+02 0.195E+02 0.248E+01   -.260E+00 0.276E+01 0.651E+00   -.162E-01 0.690E-02 0.182E-01
   -.127E+02 0.374E+02 0.450E+02   0.129E+02 -.379E+02 -.450E+02   -.155E+00 -.115E+01 -.318E+00   0.107E-01 -.107E-01 0.183E-01
   -.330E+02 0.657E+02 -.621E+02   0.335E+02 -.659E+02 0.622E+02   0.965E+00 -.125E+01 -.130E+01   -.566E-02 -.152E-03 -.189E-01
   0.891E+01 0.110E+02 0.301E+02   -.900E+01 -.108E+02 -.308E+02   0.299E+00 -.100E+01 0.235E+01   0.217E-01 -.531E-02 0.317E-01
   -.252E+02 -.137E+02 0.986E+02   0.259E+02 0.143E+02 -.991E+02   0.191E+00 0.146E+01 -.147E+01   -.123E-02 0.238E-02 0.209E-01
   -.412E+02 0.588E+02 -.135E+02   0.417E+02 -.586E+02 0.140E+02   0.506E+00 -.893E+00 0.953E+00   -.213E-01 -.101E-02 -.612E-03
   -.494E+02 0.858E+01 -.804E+02   0.502E+02 -.870E+01 0.804E+02   -.343E+00 -.133E+01 0.196E+01   -.186E-01 0.778E-02 0.295E-01
   0.207E+02 0.388E+02 0.704E+02   -.209E+02 -.386E+02 -.702E+02   0.142E+01 -.443E+00 -.101E+01   -.120E-01 -.197E-01 0.331E-01
   -.390E+02 -.356E+02 -.344E+02   0.400E+02 0.363E+02 0.346E+02   0.900E+00 0.185E+01 0.189E+01   -.494E-03 -.232E-02 -.256E-01
   -.380E+02 -.248E+02 -.230E+02   0.377E+02 0.246E+02 0.231E+02   0.879E+00 0.378E+00 -.116E+01   0.146E-01 0.517E-02 -.244E-01
   -.176E+02 -.771E+02 -.408E+01   0.182E+02 0.765E+02 0.425E+01   -.663E-02 0.177E+01 -.644E+00   -.159E-02 -.540E-02 -.804E-02
   0.756E+00 -.600E+02 0.658E+00   -.936E-01 0.599E+02 -.143E+01   0.959E+00 0.537E+00 -.145E+01   0.168E-01 0.222E-01 0.145E-02
   0.923E+02 -.103E+02 0.134E+02   -.925E+02 0.102E+02 -.136E+02   -.228E+01 -.722E+00 -.123E+01   -.234E-01 -.203E-01 -.695E-02
   0.570E+02 -.125E+02 -.971E+02   -.569E+02 0.131E+02 0.986E+02   0.624E+00 0.124E+01 0.282E+01   -.109E-01 -.141E-01 -.121E-01
   -.369E+02 -.431E+02 0.204E+02   0.370E+02 0.432E+02 -.213E+02   0.818E+00 0.361E+01 -.451E+00   0.147E-01 -.159E-01 0.330E-02
   0.383E+01 -.141E+02 0.624E+02   -.447E+01 0.149E+02 -.633E+02   -.634E+00 0.155E+01 -.577E+00   -.655E-02 -.196E-01 0.907E-02
   0.164E+02 0.149E+02 0.224E+02   -.162E+02 -.148E+02 -.231E+02   0.188E+00 0.678E+00 -.148E+00   -.758E-02 0.133E-01 0.878E-02
   -.476E+02 0.355E+02 -.626E+02   0.484E+02 -.354E+02 0.628E+02   0.236E+01 -.480E+00 0.742E+00   0.402E-02 -.623E-03 -.225E-01
   0.190E+02 -.241E+02 -.343E+02   -.183E+02 0.235E+02 0.333E+02   -.680E+00 -.237E+01 0.850E+00   -.257E-01 -.148E-01 0.126E-01
   0.951E+02 0.478E+02 0.785E+01   -.955E+02 -.477E+02 -.765E+01   -.270E+01 -.102E+01 0.193E+00   0.161E-01 0.149E-02 -.350E-02
   -.358E+02 0.327E+02 -.350E+02   0.358E+02 -.318E+02 0.351E+02   0.414E+00 0.132E+01 -.192E+01   0.124E-01 -.403E-02 -.273E-01
   -.526E+02 -.297E+02 -.328E+02   0.526E+02 0.298E+02 0.338E+02   0.162E+01 0.159E+01 0.574E+00   0.104E-01 0.767E-02 0.733E-02
   -.435E+01 -.500E+02 -.137E+00   0.397E+01 0.492E+02 -.951E+00   -.102E+01 0.172E+00 -.291E+01   -.118E-01 -.212E-02 -.247E-01
   0.701E+01 0.193E+02 -.331E+02   -.767E+01 -.195E+02 0.332E+02   0.209E+00 0.991E+00 -.237E+00   -.200E-01 0.135E-01 0.131E-01
   0.272E+02 -.615E+02 -.536E+02   -.276E+02 0.618E+02 0.542E+02   -.597E+00 -.104E+00 0.284E+01   -.455E-02 -.206E-02 0.587E-02
   0.700E+02 0.415E+02 0.849E+02   -.705E+02 -.413E+02 -.843E+02   0.513E+00 -.147E+01 -.125E+01   -.106E-01 0.210E-02 0.217E-01
   0.183E+01 0.170E+02 -.248E+02   -.275E+01 -.168E+02 0.237E+02   0.143E+01 0.523E+00 0.299E+01   -.224E-01 0.259E-02 -.272E-01
   0.334E+01 -.918E+02 -.228E+02   -.238E+01 0.915E+02 0.236E+02   0.142E+00 0.865E+00 0.595E-01   -.164E-01 0.152E-01 0.326E-01
   -.199E+02 0.651E+01 -.906E+01   0.202E+02 -.583E+01 0.977E+01   -.772E+00 0.134E+01 -.143E+01   0.231E-01 -.333E-02 -.876E-02
   0.181E+02 0.628E+02 0.635E+02   -.185E+02 -.632E+02 -.643E+02   -.969E-01 -.245E+01 0.218E+01   0.170E-01 0.803E-02 -.170E-01
   -.502E+02 -.673E+01 -.251E+01   0.499E+02 0.631E+01 0.205E+01   0.241E+01 -.560E+00 0.175E-01   0.199E-01 -.149E-01 -.268E-01
   0.367E+02 0.973E+02 0.529E+01   -.371E+02 -.986E+02 -.476E+01   -.740E+00 -.165E+01 0.413E+00   -.307E-01 0.106E-01 0.738E-02
   -.155E+02 -.280E+02 -.270E+02   0.161E+02 0.286E+02 0.272E+02   -.593E+00 0.368E+00 0.155E+01   0.145E-01 0.625E-02 0.221E-01
   -.352E+02 -.352E+02 -.371E+02   0.357E+02 0.356E+02 0.370E+02   -.873E-03 0.614E+00 -.771E+00   -.540E-02 0.222E-02 -.297E-01
   -.172E+02 -.416E+02 0.619E+01   0.170E+02 0.418E+02 -.576E+01   0.102E+01 0.104E+00 -.129E+01   0.205E-01 -.811E-03 0.200E-01
   0.255E+02 0.136E+02 -.343E+02   -.248E+02 -.138E+02 0.345E+02   -.719E+00 0.346E+00 0.193E+01   0.119E-01 -.227E-03 -.131E-01
   0.169E+02 0.863E+01 -.653E+01   -.171E+02 -.919E+01 0.716E+01   0.739E+00 -.249E+00 -.506E+00   -.120E-01 -.396E-02 -.326E-01
   -.375E+02 -.318E+02 -.577E+02   0.370E+02 0.322E+02 0.574E+02   -.172E+01 -.177E+01 -.165E+01   0.381E-02 -.772E-02 -.390E-02
   0.568E+02 0.295E+02 0.411E+02   -.570E+02 -.299E+02 -.423E+02   0.959E+00 -.128E+01 0.102E+01   -.271E-01 -.297E-01 -.305E-02
   -.323E+02 0.116E+02 -.289E+02   0.330E+02 -.120E+02 0.291E+02   0.755E-01 0.113E+01 0.195E+01   0.222E-01 0.201E-01 0.350E-01
   0.718E+02 0.836E+01 -.795E+02   -.718E+02 -.792E+01 0.796E+02   -.772E+00 -.608E-01 0.202E+01   -.286E-01 -.151E-01 -.339E-01
   -.311E+02 0.619E+02 0.674E+02   0.318E+02 -.617E+02 -.677E+02   -.241E+00 -.138E+01 -.137E+01   -.156E-01 0.613E-02 0.284E-01
   0.272E+02 -.189E+02 -.843E+02   -.284E+02 0.181E+02 0.852E+02   -.174E+01 -.176E+00 -.694E+00   0.266E-01 -.172E-02 -.325E-03
   -.251E+02 -.422E+02 -.386E+02   0.251E+02 0.420E+02 0.387E+02   0.885E+00 -.877E+00 0.399E+00   -.262E-02 -.142E-01 -.223E-01
   -.260E+02 0.252E+02 0.281E+01   0.257E+02 -.252E+02 -.228E+01   0.771E+00 -.210E+01 -.884E+00   -.233E-01 -.867E-02 0.255E-01
   0.344E+02 -.210E+02 0.223E+02   -.347E+02 0.212E+02 -.217E+02   0.684E+00 0.173E+01 0.133E-01   0.386E-01 0.119E-01 0.174E-01
   -.100E+02 -.826E+02 -.227E+02   0.953E+01 0.831E+02 0.221E+02   -.227E+01 0.106E+01 -.767E+00   0.283E-01 0.180E-01 -.653E-02
   0.610E+02 -.414E+02 -.271E+02   -.611E+02 0.408E+02 0.264E+02   -.347E+00 -.278E-01 0.167E+01   -.785E-04 -.169E-02 0.140E-01
   0.463E+02 0.281E+02 0.108E+02   -.465E+02 -.280E+02 -.109E+02   -.618E+00 -.113E+00 -.153E+01   -.936E-02 0.868E-02 -.380E-01
   -.802E+02 0.899E+01 -.989E+00   0.807E+02 -.924E+01 0.895E+00   0.150E+01 0.128E+01 0.257E+01   -.669E-02 0.286E-01 0.212E-02
   -.297E+02 0.896E+01 0.930E+02   0.282E+02 -.970E+01 -.940E+02   0.545E+00 -.178E+01 -.156E+01   0.411E-01 0.662E-02 0.532E-01
   0.729E+01 -.482E+02 -.604E+02   -.737E+01 0.488E+02 0.613E+02   -.144E+01 0.848E+00 0.245E-01   0.311E-01 -.548E-02 -.310E-01
   -.445E+02 0.576E+01 -.324E+02   0.449E+02 -.583E+01 0.326E+02   -.263E-01 -.139E+01 0.806E+00   0.244E-01 0.624E-03 0.979E-02
   -.141E+02 -.935E+01 -.108E+02   0.145E+02 0.956E+01 0.114E+02   0.849E+00 0.892E+00 -.451E+00   0.479E-02 0.121E-01 0.345E-01
   -.448E+02 -.729E+02 -.253E+01   0.458E+02 0.731E+02 0.156E+01   -.530E+00 0.191E+01 0.732E-01   0.822E-02 -.712E-02 -.300E-01
   0.695E+02 0.347E+02 0.443E+02   -.710E+02 -.334E+02 -.455E+02   0.924E+00 -.123E+01 -.247E+01   -.223E-01 0.117E-01 0.479E-02
   -.452E+01 -.500E+02 0.244E+02   0.434E+01 0.500E+02 -.242E+02   0.956E+00 0.146E+01 0.267E-02   -.275E-01 -.404E-01 0.248E-01
 -----------------------------------------------------------------------------------------------
   -.401E+01 -.168E+02 0.182E+01   0.451E-12 -.199E-12 -.199E-12   0.397E+01 0.168E+02 -.178E+01   0.417E-01 0.471E-01 -.226E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.21783      8.23215      1.80373        -0.563406      0.074456     -0.631962
     11.58167     11.73215      4.92299        -1.970819     -1.003043     -0.167023
      4.98763      1.41997      8.30800         0.667273      1.940560     -0.348760
     12.92884      6.33548      3.26034         0.353919      1.110646      0.769189
     12.80784      3.09554     12.86554         2.096137      1.944219      3.197258
     13.06911      0.02370     13.10660        -0.637070     -0.930720     -0.316635
      0.07679     10.04532      9.85200        -0.085349     -0.683556     -0.594012
      8.20237      4.99098      1.82350        -1.684004      0.806177     -2.216951
     12.69763      2.98607      3.29156         1.054758      2.764226      0.651129
      4.94495      4.66211      4.96846        -1.339977      2.179601     -0.887345
     12.90405      0.22183      3.31960         0.392497     -2.004928     -0.178586
      4.87087      1.57622      5.11589         0.121063     -0.913850     -0.963517
      4.48023     11.29260     11.39198         2.344744      0.593591      1.092907
      6.59864      9.57642      6.53604         0.030446      2.422400     -0.218204
      6.81746      6.44791      0.22255        -2.686158      1.277620     -1.098575
      8.21545     11.37980      8.33055         1.409475      0.278460     -0.587505
      9.48819      6.70780      0.01119         3.331197      0.164442      0.243283
     11.66169      8.34146      8.27521        -1.314625     -0.889196     -0.194175
      3.33671     10.05042      6.36801        -0.482312     -1.503536      0.819143
      8.01306      4.87240      8.11404         0.345895     -0.085362      0.091970
      4.83356     11.02748      1.81880        -0.574847      3.465776     -0.812649
     11.41735      1.59360      1.66660        -2.254277      1.296396     -0.134024
      8.04766      1.67857      5.05258         0.350202     -0.903938     -1.318903
      6.48568      6.52696      6.45476         0.296318     -1.069141      1.020020
      6.70589     13.10454      3.37654        -2.205342     -0.057284      0.647437
     10.04219      6.45162      9.89247        -0.151419      1.497206     -1.022851
     12.93381      6.72095      0.15060         1.083384      0.247804     -0.978921
      8.38885      8.28197      5.14718        -2.507303     -1.103151     -2.099665
      8.33739      8.39631     11.62964        -1.647160     -0.758348     -0.942759
      3.18556      9.73616      3.31095         0.065789      0.810287     -0.450434
      9.66807      9.72484      6.34995         2.289304      1.819663      2.947835
      6.71139      3.14042      9.78395        -1.216351      1.150193      0.170018
      0.08875     13.10857      6.48014        -1.821587      1.334710      1.888126
      1.83488      4.91998     11.52164        -2.308210     -0.651430     -0.808131
      6.42490      9.84572      0.11552         1.051688      0.192362     -2.370597
     13.00800     10.16394      3.12591        -0.597492     -1.576077      0.215313
      4.94645      1.68220      1.78558        -0.551401     -0.120158     -0.023137
      8.16199      5.26142     11.28125         1.272780     -4.119348      2.698979
      9.70519      3.43996     13.06339        -0.109893      0.477276      0.331367
     11.29696     11.69663      1.64455         0.536072     -0.418785     -2.165353
      4.80024     11.36640      8.29205         2.299334      0.991566     -3.320673
      1.34681      8.27163      1.98692        -0.098106     -0.877827     -2.433114
      4.84576      1.75895     11.63626         1.548404     -2.201978      0.546589
     11.58439      8.50344      4.84003        -0.517755     -2.824359      0.474911
     11.48777      1.69444     11.55755        -2.527139     -2.415264     -1.324593
      9.55040      3.59417      3.27747         2.592304     -2.728565      0.730338
      3.16655      3.24994      0.20049         0.961611      0.403747     -1.172937
      5.03464      8.27305      4.70440        -2.063738     -1.474982      2.328848
     11.32535      5.04182      1.63118        -0.327714     -0.824598      0.224924
      9.99800     13.01778      6.59922        -0.818574      0.010589      0.030069
      8.25225      7.93221      8.32525         0.458332      1.051305     -0.417525
      1.56395      8.08019     11.37964        -0.785847      1.526368     -1.070821
      9.97305      9.90780      9.89805        -1.962836     -0.660383     -1.168051
      1.68126     11.50090      1.76368        -1.981792     -1.095050     -1.241539
      4.92794     11.44944      4.81562        -0.118962      0.451320      0.466762
      3.17217      0.14037      3.10137         1.028732     -1.404802      2.937815
      3.26649     10.03047      9.56969        -2.297900     -2.836893      2.313821
      8.03247      5.03845      4.88459         0.462030     -0.049303      3.116895
      1.58149      4.63792      4.67502        -0.339533      1.067144      1.276449
      9.58927      3.22116      6.64972         2.263775      2.130701     -0.071386
      3.35146      6.50528      9.82199         0.061273     -0.012947     -1.375411
     12.99342      3.38158      6.79890         1.581223     -3.261923     -2.927561
      9.51266      0.02562      3.20400         1.956943      1.309427      1.578867
      6.63975      9.83813      9.59814         0.154614     -0.344699      3.436694
     10.11314      6.67677      6.65787        -1.318990     -1.386019      0.115233
      1.32361      1.57325      1.67311         1.276653      0.197176     -0.642502
      1.70946      8.24076      7.86865         1.389371     -0.061738      1.791467
      6.39010      6.48169      3.22142         1.210002      1.024357      0.763581
      6.70560     12.89829      9.98231        -1.638176      1.405064      0.113016
     10.03120      3.49273      9.94842        -0.976942     -1.007903     -0.992276
      5.04853      8.26175      8.15549        -1.217827     -2.384395     -1.266520
      3.05321      9.39876     12.98590         0.659003      3.990138      0.890940
      1.70436      1.62952     11.62222         0.014120     -1.666613     -0.333187
      1.50579      8.39550      4.97969         1.451083     -1.378701     -1.224819
     12.85582      9.94071     12.84562         0.230007     -0.759869      1.663354
      3.24741     12.68381      0.22094         0.893133      2.022731     -1.985913
      3.03176      6.56720      2.95616         0.968125     -0.778234      1.532543
      3.17654      6.65464     12.95738         0.445035     -1.438920      2.031944
      8.06657      1.72273     11.58018         1.255373     -0.344200     -0.823142
      1.67808      4.68393      8.02074         1.952798      2.548065      2.098365
     13.09580      6.50432      6.60858         0.540202      0.236715     -1.091149
      3.19205      3.04673      3.38894         0.563824      1.111332     -0.477912
      9.69424      6.63563      3.62245         1.637456      0.485646     -2.220892
      6.62834      3.31880      3.44860        -2.503998     -0.827529     -1.381614
      8.20106      1.42579      7.95468         0.765339      1.904392      4.265945
      0.03588      3.00267     10.00030         0.932497      3.655753     -1.345936
      3.53505      3.08897      9.93179        -1.283550      2.355543     -1.475044
      8.02962     11.41054      1.73492         0.467978      0.781023     -0.846476
      1.36373     11.61031      4.75203         3.200141     -0.350683      0.864799
      4.84142      5.15460      1.57593        -0.025502     -2.977703     -0.141620
     10.06054     10.03308      3.27629        -3.096895     -0.954249      0.391927
     13.01491      9.80510      6.67817         0.434469      2.237743     -1.873201
      1.09160      4.48686      1.37954         1.639202      1.668670      1.617432
      6.58106     12.92627      6.95222        -1.409688     -0.690890     -4.018916
      5.02966      8.16673     11.44959        -0.467400      0.783154     -0.077297
      3.30860     13.09173      9.58199        -0.982078      0.182184      3.491151
      9.67157      0.23477      0.09822        -0.032423     -1.329411     -0.622750
      4.84599      4.82162      7.89277         0.491582      0.752785      1.763134
      8.11046     11.43743     11.58678         1.091452      0.601073      0.859901
     11.60790     11.34953      8.30673        -0.449617      2.014524     -0.721784
      0.11068      6.93115      9.63677        -0.508725     -2.889882      1.305454
     11.01727      1.81008      4.94272         2.081981     -0.993252     -0.465752
      4.96851      8.28546      1.51617        -1.145507     -2.895830      0.950555
     11.37424     11.56668     11.30503        -0.008317      0.961461      1.751195
      3.28920      3.09755      6.59625         0.515792      1.014923     -0.890070
      1.43273     11.54021     11.47339         0.795923      0.271585     -0.839955
      1.67008     11.51208      7.86820        -0.008658      0.084145      2.095321
      3.26262      6.51041      6.36325         0.515348     -0.812833      0.094050
      1.88188      1.70423      8.33091        -2.213273     -1.413569     -1.929352
      8.03748      1.86614      1.64888         0.723356     -1.712135     -0.134957
     11.36538      8.16666     11.28061         0.848160      0.770739      2.254059
      6.51037      3.12558      6.44731        -0.795017      0.364501      2.105539
      6.40191      0.14490      0.25312         0.424767     -1.185807     -1.665107
     11.69950      1.65263      8.24840        -2.962798     -1.043809      0.181740
      3.22165      0.09248      6.46466         0.793871     -1.082940      0.410443
      4.96818      5.11887     11.52019         0.504097     -2.146396     -0.328267
     11.24656      8.03107      1.60713         0.470282      1.911767      0.604210
     11.63037      4.82905      5.10147        -2.722880      1.556017     -1.381991
      9.96396      0.07823      9.73291        -0.481852     -0.689643      1.069405
      8.19785     11.42432      5.16557        -0.839378      0.040757     -1.655657
      6.48275      9.68246      3.13534         1.996733      1.059207      2.477846
     11.65259      5.40990     11.79371        -0.870403     -2.513854     -2.526059
     11.71456      4.90792      8.34707        -1.485630      1.434764      0.849256
      0.07469      0.11439      9.70171         0.379500     -1.459450      1.030999
      9.67272      9.83293      0.03847         1.262769      1.112136      0.172637
      1.53100      1.48610      4.99629         0.515429      2.153465     -0.919389
      6.57737      6.65457     10.16737        -0.560736      0.049017     -3.681764
      6.44047      3.29113      0.07690         0.749874      1.444507      0.205848
 -----------------------------------------------------------------------------------
    total drift:                               -0.006917     -0.004594      0.024692


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1437.87119623 eV

  energy  without entropy=    -1437.81907663  energy(sigma->0) =    -1437.85382303
 
 d Force = 0.1637771E+00[ 0.273E-01, 0.300E+00]  d Energy = 0.1635291E+00 0.248E-03
 d Force = 0.7751147E+01[ 0.546E+01, 0.100E+02]  d Ewald  = 0.7751611E+01-0.464E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.0994: real time    0.1387


--------------------------------------------------------------------------------------------------------


scaling velocities: factor=    0.9979
           RANDOM_SEED =         467717929                0                0
   IONSTEP:  cpu time    0.0012: real time    0.0026

  ENERGY OF THE ELECTRON-ION-THERMOSTAT SYSTEM (eV)
  ---------------------------------------------------
% ion-electron   TOTEN  =     -1437.871196  see above
  kinetic energy EKIN   =        39.398687
  kin. lattice  EKIN_LAT=         0.000000  (temperature 2400.00 K)
  nose potential ES     =         0.000000
  nose kinetic   EPS    =         0.000000
  ---------------------------------------------------
  total energy   ETOTAL =     -1398.472509 eV

  maximum distance moved by ions :      0.27E-02


 mean value of Nose-termostat <S>:     1.000 mean value of <T> :  2400.000
 mean temperature <T/S>/<1/S>  :  2400.000

    WAVPRE:  cpu time    0.5951: real time    0.7044
    FEWALD:  cpu time    0.0079: real time    0.0081

 real space projection operators:
  total allocation   :      36865.12 KBytes
  max/ min on nodes  :       4640.62       4588.31

    ORTHCH:  cpu time    0.2593: real time    0.2593
 Prediction of Wavefunctions ALPHA= 1.978 BETA=-0.982
    POTLOK:  cpu time    0.0534: real time    0.0534
    EDDIAG:  cpu time    0.3929: real time    0.3935
     LOOP+:  cpu time   15.9506: real time   16.2594
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    51547. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      10896. kBytes
   fftplans  :       1027. kBytes
   grid      :       1906. kBytes
   one-center:        248. kBytes
   wavefun   :       7470. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    77818.172
                            User time (sec):    76842.661
                          System time (sec):      975.509
                         Elapsed time (sec):    87134.689
  
                   Maximum memory used (kb):      228772.
                   Average memory used (kb):           0.
  
                          Minor page faults:        46704
                          Major page faults:           12
                 Voluntary context switches:     14159928
